REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1izj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AANDNNVEWN GLFHDQGPLF DNAPEPTSTQ SVTLKLRTFK GDITSANIKY DATA SEQUENCE WDTADNAFHW VPMVWDSNDP TGTFDYWKGT IPASPSIKYY RFQINDGTST DATA SEQUENCE AWYNGNGPSS TEPNADDFYI IPNFKTPDWL KNGVMYQIFP DRFYNGDSSN DATA SEQUENCE DVQTGSYTYN GTPTEKKAWG SSVYADPGYD NSLVFFGGDL AGIDQKLGYI DATA SEQUENCE KKTLGANILY LNPIFKAPTN HKYDTQDYMA VDPAFGDNST LQTLINDIHS DATA SEQUENCE TANGPKGYLI LDGVFNHTGD SHPWFDKYNN FSSQGAYESQ SSPWYNYYTF DATA SEQUENCE YTWPDSYASF LGANSLPKLN YGNSGSAVRG VIYNNSNSVA KTYLNPPYSV DATA SEQUENCE DGWRLDAAQY VDANGNNGSD VTNHQIWSEF RNAVKGVNSN AAIIGEYWGN DATA SEQUENCE ANPWTAQGNQ WDAATNFDGF TQPVSEWITG KDYQNNSASI STTQFDSWLR DATA SEQUENCE GTRANYPTNV QQSMMNFLSN HDITRFATRS GGDLWKTYLA LIFQMTYVGT DATA SEQUENCE PTIYYGDEYG MQGGADPDNR RSFDWSQATP SNSAVALTQK LITIRNQYPA DATA SEQUENCE LRTGSFMTLI TDDTNKIYSY GRFDNVNRIA VVLNNDSVSH TVNVPVWQLS DATA SEQUENCE MPNGSTVTDK ITGHSYTVQN GMVTVAVDGH YGAVLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.904 19.000 -0.161 0.000 0.831 2 A N -0.230 122.627 122.820 0.060 0.000 2.544 2 A HA 0.606 4.922 4.320 -0.007 0.000 0.291 2 A C -1.919 175.705 177.584 0.067 0.000 1.055 2 A CA -0.602 51.465 52.037 0.049 0.000 0.651 2 A CB 0.269 19.280 19.000 0.018 0.000 1.296 2 A HN 0.155 nan 8.150 nan 0.000 0.431 3 N N 2.420 121.153 118.700 0.055 0.000 2.482 3 N HA 0.333 5.068 4.740 -0.007 0.000 0.242 3 N C -1.093 174.442 175.510 0.042 0.000 1.100 3 N CA 0.218 53.302 53.050 0.057 0.000 0.946 3 N CB 0.676 39.195 38.487 0.054 0.000 1.227 3 N HN 0.625 nan 8.380 nan 0.000 0.508 4 D N 0.556 120.983 120.400 0.045 0.000 2.837 4 D HA 0.071 4.706 4.640 -0.007 0.000 0.340 4 D C -0.408 175.914 176.300 0.037 0.000 1.451 4 D CA -0.512 53.509 54.000 0.035 0.000 0.798 4 D CB -0.430 40.388 40.800 0.031 0.000 1.169 4 D HN 0.033 nan 8.370 nan 0.000 0.449 5 N N 1.428 120.152 118.700 0.040 0.000 2.716 5 N HA -0.225 4.511 4.740 -0.007 0.000 0.250 5 N C -0.907 174.631 175.510 0.047 0.000 1.033 5 N CA 0.890 53.963 53.050 0.039 0.000 0.727 5 N CB -1.421 37.086 38.487 0.032 0.000 0.950 5 N HN 0.708 nan 8.380 nan 0.000 0.541 6 N N -0.577 118.159 118.700 0.060 0.000 2.578 6 N HA 0.167 4.903 4.740 -0.007 0.000 0.282 6 N C -1.333 174.243 175.510 0.110 0.000 1.119 6 N CA -0.359 52.736 53.050 0.074 0.000 0.948 6 N CB 1.429 39.952 38.487 0.060 0.000 1.546 6 N HN -0.158 nan 8.380 nan 0.000 0.525 7 V N 3.118 123.117 119.914 0.142 0.000 2.406 7 V HA 0.200 4.316 4.120 -0.007 0.000 0.272 7 V C 0.210 176.478 176.094 0.291 0.000 1.043 7 V CA -0.281 62.137 62.300 0.196 0.000 0.915 7 V CB 0.957 32.899 31.823 0.198 0.000 0.988 7 V HN 0.549 nan 8.190 nan 0.000 0.466 8 E N 4.800 125.185 120.200 0.308 0.000 2.052 8 E HA 0.064 4.410 4.350 -0.007 0.000 0.283 8 E C -0.230 176.629 176.600 0.431 0.000 1.071 8 E CA -0.358 56.266 56.400 0.374 0.000 0.851 8 E CB 0.685 30.690 29.700 0.509 0.000 1.066 8 E HN 0.704 nan 8.360 nan 0.000 0.396 9 W N 2.815 124.201 121.300 0.144 0.000 2.321 9 W HA -0.182 4.474 4.660 -0.007 0.000 0.306 9 W C 1.462 178.041 176.519 0.100 0.000 1.217 9 W CA 0.758 58.180 57.345 0.129 0.000 1.257 9 W CB -0.820 28.725 29.460 0.142 0.000 1.145 9 W HN 0.607 nan 8.180 nan 0.000 0.509 10 N N -1.086 117.839 118.700 0.374 0.000 2.348 10 N HA -0.097 4.639 4.740 -0.007 0.000 0.185 10 N C 1.808 177.252 175.510 -0.110 0.000 1.019 10 N CA 0.962 54.167 53.050 0.258 0.000 0.880 10 N CB -0.530 38.223 38.487 0.443 0.000 0.965 10 N HN 0.178 nan 8.380 nan 0.000 0.437 11 G N 0.084 108.526 108.800 -0.597 0.000 2.986 11 G HA2 0.181 4.137 3.960 -0.007 0.000 0.213 11 G HA3 0.181 4.137 3.960 -0.007 0.000 0.213 11 G C 0.416 175.070 174.900 -0.410 0.000 1.156 11 G CA -0.279 44.083 45.100 -1.231 0.000 0.763 11 G HN 0.034 nan 8.290 nan 0.000 0.547 12 L N 0.317 121.431 121.223 -0.182 0.000 2.395 12 L HA 0.665 5.001 4.340 -0.007 0.000 0.269 12 L C -0.637 176.162 176.870 -0.117 0.000 1.133 12 L CA -0.617 54.117 54.840 -0.177 0.000 0.812 12 L CB 1.169 43.138 42.059 -0.151 0.000 1.125 12 L HN 0.074 nan 8.230 nan 0.000 0.452 13 F N 2.303 121.932 119.950 -0.535 0.000 2.690 13 F HA 0.468 4.991 4.527 -0.007 0.000 0.311 13 F C -1.029 174.345 175.800 -0.709 0.000 1.111 13 F CA -0.539 57.154 58.000 -0.510 0.000 1.003 13 F CB 1.236 40.013 39.000 -0.372 0.000 1.283 13 F HN 0.514 nan 8.300 nan 0.000 0.442 14 H N 3.815 121.848 119.070 -1.728 0.000 3.114 14 H HA 0.433 4.985 4.556 -0.007 0.000 0.325 14 H C -2.300 172.462 175.328 -0.943 0.000 1.206 14 H CA -0.250 55.038 56.048 -1.267 0.000 1.316 14 H CB 2.117 31.381 29.762 -0.831 0.000 1.981 14 H HN 0.811 nan 8.280 nan 0.000 0.527 15 D N 2.135 121.744 120.400 -1.319 0.000 2.713 15 D HA 0.036 4.671 4.640 -0.007 0.000 0.306 15 D C -0.587 175.333 176.300 -0.634 0.000 1.299 15 D CA -0.519 53.109 54.000 -0.620 0.000 0.823 15 D CB 0.611 41.314 40.800 -0.161 0.000 1.353 15 D HN 0.521 nan 8.370 nan 0.000 0.447 16 Q N 0.037 119.710 119.800 -0.212 0.000 2.225 16 Q HA 0.383 4.718 4.340 -0.007 0.000 0.222 16 Q C 0.756 176.737 176.000 -0.032 0.000 0.887 16 Q CA -0.280 55.465 55.803 -0.096 0.000 0.958 16 Q CB 0.625 29.384 28.738 0.036 0.000 1.058 16 Q HN 0.489 nan 8.270 nan 0.000 0.459 17 G N 2.062 110.861 108.800 -0.001 0.000 2.634 17 G HA2 0.063 4.019 3.960 -0.007 0.000 0.255 17 G HA3 0.063 4.019 3.960 -0.007 0.000 0.255 17 G C -1.434 173.430 174.900 -0.060 0.000 1.205 17 G CA -0.967 44.121 45.100 -0.021 0.000 0.884 17 G HN 0.027 nan 8.290 nan 0.000 0.549 18 P HA -0.124 nan 4.420 nan 0.000 0.218 18 P C 1.785 178.928 177.300 -0.262 0.000 1.146 18 P CA 0.945 63.952 63.100 -0.156 0.000 0.813 18 P CB 0.223 31.842 31.700 -0.135 0.000 0.778 19 L N -2.567 118.394 121.223 -0.437 0.000 2.313 19 L HA -0.003 4.333 4.340 -0.007 0.000 0.214 19 L C 1.868 178.146 176.870 -0.987 0.000 1.119 19 L CA 1.084 55.447 54.840 -0.795 0.000 0.809 19 L CB -0.442 40.943 42.059 -1.124 0.000 0.933 19 L HN -0.106 nan 8.230 nan 0.000 0.449 20 F N -2.287 117.566 119.950 -0.162 0.000 2.706 20 F HA 0.259 4.782 4.527 -0.007 0.000 0.308 20 F C 0.340 176.083 175.800 -0.094 0.000 1.095 20 F CA -0.498 57.417 58.000 -0.142 0.000 1.244 20 F CB 0.486 39.331 39.000 -0.258 0.000 1.063 20 F HN -0.150 nan 8.300 nan 0.000 0.582 21 D N 0.317 120.721 120.400 0.008 0.000 2.855 21 D HA 0.103 4.739 4.640 -0.007 0.000 0.241 21 D C 0.148 176.429 176.300 -0.031 0.000 1.277 21 D CA -0.164 53.850 54.000 0.022 0.000 0.918 21 D CB 0.950 41.777 40.800 0.044 0.000 1.462 21 D HN 0.028 nan 8.370 nan 0.000 0.559 22 N N 2.554 121.233 118.700 -0.036 0.000 2.398 22 N HA 0.078 4.814 4.740 -0.007 0.000 0.188 22 N C -0.327 175.160 175.510 -0.038 0.000 1.122 22 N CA -0.118 52.901 53.050 -0.052 0.000 0.866 22 N CB 0.496 38.948 38.487 -0.057 0.000 0.970 22 N HN 0.262 nan 8.380 nan 0.000 0.462 23 A N 1.134 123.942 122.820 -0.021 0.000 3.158 23 A HA 0.371 4.687 4.320 -0.007 0.000 0.302 23 A C -1.983 175.604 177.584 0.005 0.000 1.162 23 A CA -0.829 51.199 52.037 -0.015 0.000 0.824 23 A CB 0.976 19.967 19.000 -0.016 0.000 1.322 23 A HN 0.041 nan 8.150 nan 0.000 0.510 24 P HA -0.098 nan 4.420 nan 0.000 0.220 24 P C 0.169 177.473 177.300 0.005 0.000 1.148 24 P CA 1.270 64.378 63.100 0.013 0.000 0.803 24 P CB 0.387 32.078 31.700 -0.014 0.000 0.782 25 E N 0.819 121.007 120.200 -0.020 0.000 3.651 25 E HA 0.248 4.594 4.350 -0.007 0.000 0.220 25 E C -2.299 174.294 176.600 -0.011 0.000 1.222 25 E CA -1.724 54.657 56.400 -0.033 0.000 1.114 25 E CB 0.890 30.536 29.700 -0.091 0.000 1.278 25 E HN 0.369 nan 8.360 nan 0.000 0.412 26 P HA 0.045 nan 4.420 nan 0.000 0.277 26 P C 0.162 177.474 177.300 0.019 0.000 1.240 26 P CA -0.144 62.961 63.100 0.009 0.000 0.798 26 P CB 1.394 33.098 31.700 0.008 0.000 0.979 27 T N -2.113 112.447 114.554 0.011 0.000 2.880 27 T HA 0.204 4.549 4.350 -0.007 0.000 0.279 27 T C 1.430 176.135 174.700 0.009 0.000 0.990 27 T CA -0.370 61.739 62.100 0.016 0.000 0.938 27 T CB -0.269 68.606 68.868 0.011 0.000 1.206 27 T HN 0.241 nan 8.240 nan 0.000 0.573 28 S N 0.523 116.228 115.700 0.009 0.000 2.419 28 S HA -0.067 4.399 4.470 -0.007 0.000 0.233 28 S C 2.036 176.630 174.600 -0.010 0.000 1.016 28 S CA 1.572 59.772 58.200 -0.000 0.000 0.974 28 S CB -0.779 62.422 63.200 0.002 0.000 0.786 28 S HN 0.985 nan 8.310 nan 0.000 0.492 29 T N -0.547 114.002 114.554 -0.008 0.000 3.086 29 T HA 0.222 4.567 4.350 -0.007 0.000 0.250 29 T C 0.255 174.945 174.700 -0.016 0.000 1.074 29 T CA -0.225 61.868 62.100 -0.012 0.000 0.988 29 T CB -0.048 68.816 68.868 -0.008 0.000 0.988 29 T HN 0.262 nan 8.240 nan 0.000 0.530 30 Q N 2.581 122.371 119.800 -0.017 0.000 2.314 30 Q HA 0.502 4.838 4.340 -0.007 0.000 0.259 30 Q C -0.174 175.806 176.000 -0.033 0.000 0.951 30 Q CA -0.657 55.133 55.803 -0.022 0.000 0.909 30 Q CB 1.697 30.424 28.738 -0.017 0.000 1.236 30 Q HN 0.515 nan 8.270 nan 0.000 0.444 31 S N 0.826 116.502 115.700 -0.039 0.000 2.614 31 S HA 0.482 4.947 4.470 -0.007 0.000 0.265 31 S C 0.074 174.640 174.600 -0.057 0.000 1.303 31 S CA -0.743 57.424 58.200 -0.056 0.000 1.000 31 S CB 1.036 64.205 63.200 -0.052 0.000 0.935 31 S HN 0.356 nan 8.310 nan 0.000 0.551 32 V N 2.069 121.934 119.914 -0.081 0.000 2.378 32 V HA 0.381 4.496 4.120 -0.007 0.000 0.288 32 V C -0.055 175.987 176.094 -0.087 0.000 1.016 32 V CA -0.589 61.667 62.300 -0.073 0.000 0.840 32 V CB 1.223 33.003 31.823 -0.072 0.000 0.994 32 V HN 1.039 nan 8.190 nan 0.000 0.431 33 T N 7.231 121.750 114.554 -0.058 0.000 2.744 33 T HA 0.623 4.969 4.350 -0.007 0.000 0.291 33 T C -0.193 174.493 174.700 -0.023 0.000 0.957 33 T CA -0.129 61.941 62.100 -0.050 0.000 1.002 33 T CB 0.418 69.260 68.868 -0.043 0.000 0.919 33 T HN 0.339 nan 8.240 nan 0.000 0.468 34 L N 3.445 124.659 121.223 -0.015 0.000 2.331 34 L HA 0.613 4.949 4.340 -0.007 0.000 0.275 34 L C 0.295 177.245 176.870 0.133 0.000 1.022 34 L CA -0.958 53.934 54.840 0.086 0.000 0.812 34 L CB 1.460 43.518 42.059 -0.001 0.000 1.257 34 L HN 0.347 nan 8.230 nan 0.000 0.435 35 K N 2.595 123.140 120.400 0.242 0.000 2.345 35 K HA 0.601 4.917 4.320 -0.007 0.000 0.255 35 K C -1.532 175.261 176.600 0.322 0.000 0.934 35 K CA -0.806 55.623 56.287 0.237 0.000 0.801 35 K CB 2.767 35.353 32.500 0.143 0.000 1.137 35 K HN 0.244 nan 8.250 nan 0.000 0.424 36 L N 2.866 124.170 121.223 0.135 0.000 2.333 36 L HA 0.446 4.782 4.340 -0.007 0.000 0.280 36 L C -0.519 176.413 176.870 0.103 0.000 1.004 36 L CA -0.352 54.401 54.840 -0.146 0.000 0.820 36 L CB 1.363 43.080 42.059 -0.571 0.000 1.247 36 L HN 0.560 nan 8.230 nan 0.000 0.416 37 R N 2.692 123.234 120.500 0.070 0.000 2.500 37 R HA 0.767 5.103 4.340 -0.007 0.000 0.277 37 R C -0.860 175.394 176.300 -0.077 0.000 1.026 37 R CA 0.292 56.418 56.100 0.044 0.000 1.058 37 R CB 1.069 31.405 30.300 0.060 0.000 1.078 37 R HN 0.900 nan 8.270 nan 0.000 0.509 38 T N -0.504 114.061 114.554 0.018 0.000 2.792 38 T HA 0.345 4.691 4.350 -0.007 0.000 0.303 38 T C -0.360 174.508 174.700 0.280 0.000 1.310 38 T CA -0.779 61.361 62.100 0.067 0.000 1.007 38 T CB 0.593 69.528 68.868 0.113 0.000 1.335 38 T HN 0.358 nan 8.240 nan 0.000 0.504 39 F N 1.727 121.876 119.950 0.331 0.000 2.496 39 F HA 0.305 4.828 4.527 -0.007 0.000 0.344 39 F C 1.467 177.390 175.800 0.205 0.000 1.155 39 F CA -0.704 57.465 58.000 0.281 0.000 1.302 39 F CB 0.754 39.865 39.000 0.185 0.000 1.159 39 F HN 0.611 nan 8.300 nan 0.000 0.595 40 K N 2.035 122.642 120.400 0.345 0.000 2.472 40 K HA 0.104 4.419 4.320 -0.007 0.000 0.280 40 K C 0.830 177.560 176.600 0.215 0.000 1.028 40 K CA 0.813 57.250 56.287 0.250 0.000 1.045 40 K CB 0.078 32.658 32.500 0.134 0.000 0.902 40 K HN 0.919 nan 8.250 nan 0.000 0.478 41 G N 3.878 112.823 108.800 0.241 0.000 2.225 41 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.267 41 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.267 41 G C 0.344 175.359 174.900 0.191 0.000 1.024 41 G CA 0.668 45.877 45.100 0.182 0.000 0.784 41 G HN 0.918 nan 8.290 nan 0.000 0.507 42 D N -0.546 120.006 120.400 0.253 0.000 2.271 42 D HA 0.173 4.808 4.640 -0.007 0.000 0.206 42 D C 1.609 178.004 176.300 0.157 0.000 0.967 42 D CA 1.094 55.224 54.000 0.217 0.000 0.867 42 D CB 0.106 41.080 40.800 0.289 0.000 0.960 42 D HN 0.850 nan 8.370 nan 0.000 0.509 43 I N -3.192 117.473 120.570 0.158 0.000 3.264 43 I HA 0.472 4.638 4.170 -0.007 0.000 0.309 43 I C 0.871 177.044 176.117 0.093 0.000 1.099 43 I CA -0.531 60.795 61.300 0.043 0.000 0.989 43 I CB 1.905 39.804 38.000 -0.168 0.000 1.250 43 I HN -0.214 nan 8.210 nan 0.000 0.478 44 T N -1.713 112.845 114.554 0.006 0.000 2.999 44 T HA 0.306 4.652 4.350 -0.007 0.000 0.247 44 T C 0.610 175.330 174.700 0.034 0.000 1.012 44 T CA 0.525 62.670 62.100 0.075 0.000 1.048 44 T CB -0.308 68.592 68.868 0.054 0.000 1.020 44 T HN 0.928 nan 8.240 nan 0.000 0.478 45 S N -0.054 115.534 115.700 -0.187 0.000 2.565 45 S HA 0.814 5.279 4.470 -0.007 0.000 0.269 45 S C -1.523 172.794 174.600 -0.471 0.000 1.153 45 S CA -0.610 57.431 58.200 -0.266 0.000 0.835 45 S CB 1.595 64.775 63.200 -0.033 0.000 1.122 45 S HN 1.052 nan 8.310 nan 0.000 0.462 46 A N 1.413 123.957 122.820 -0.461 0.000 2.549 46 A HA 0.883 5.198 4.320 -0.007 0.000 0.297 46 A C -1.482 175.935 177.584 -0.277 0.000 1.061 46 A CA -0.841 50.943 52.037 -0.421 0.000 0.690 46 A CB 1.381 20.026 19.000 -0.591 0.000 1.287 46 A HN 0.796 nan 8.150 nan 0.000 0.402 47 N N 0.579 119.064 118.700 -0.358 0.000 2.277 47 N HA 0.460 5.196 4.740 -0.007 0.000 0.286 47 N C -1.489 173.704 175.510 -0.528 0.000 1.140 47 N CA -0.391 52.301 53.050 -0.596 0.000 0.799 47 N CB 1.973 39.710 38.487 -1.251 0.000 1.596 47 N HN 0.578 nan 8.380 nan 0.000 0.473 48 I N 1.083 121.366 120.570 -0.478 0.000 2.331 48 I HA 0.230 4.396 4.170 -0.007 0.000 0.292 48 I C 0.421 176.362 176.117 -0.293 0.000 0.998 48 I CA -0.350 60.745 61.300 -0.341 0.000 1.267 48 I CB 1.035 38.892 38.000 -0.239 0.000 1.386 48 I HN 0.204 nan 8.210 nan 0.000 0.476 49 K N 8.011 128.350 120.400 -0.103 0.000 2.394 49 K HA 0.408 4.724 4.320 -0.007 0.000 0.260 49 K C -1.631 175.176 176.600 0.345 0.000 0.967 49 K CA -0.565 55.806 56.287 0.141 0.000 0.855 49 K CB 1.114 33.774 32.500 0.266 0.000 1.101 49 K HN 0.539 nan 8.250 nan 0.000 0.433 50 Y N 1.741 122.269 120.300 0.380 0.000 2.477 50 Y HA 0.486 5.031 4.550 -0.007 0.000 0.347 50 Y C -1.361 174.895 175.900 0.593 0.000 0.981 50 Y CA -1.383 56.996 58.100 0.465 0.000 1.033 50 Y CB 0.927 39.575 38.460 0.313 0.000 1.245 50 Y HN 0.546 nan 8.280 nan 0.000 0.455 51 W N 5.629 127.227 121.300 0.497 0.000 2.351 51 W HA 0.386 5.042 4.660 -0.008 0.000 0.311 51 W C -1.456 175.219 176.519 0.259 0.000 1.168 51 W CA -0.273 57.164 57.345 0.154 0.000 1.200 51 W CB 1.691 31.150 29.460 -0.002 0.000 1.221 51 W HN 0.817 nan 8.180 nan 0.000 0.519 52 D N 3.746 124.020 120.400 -0.210 0.000 2.381 52 D HA 0.088 4.723 4.640 -0.007 0.000 0.235 52 D C 1.385 177.503 176.300 -0.304 0.000 1.068 52 D CA -0.123 53.847 54.000 -0.050 0.000 0.832 52 D CB 1.652 42.524 40.800 0.121 0.000 1.101 52 D HN 0.432 nan 8.370 nan 0.000 0.515 53 T N 0.935 115.450 114.554 -0.066 0.000 3.007 53 T HA -0.057 4.289 4.350 -0.007 0.000 0.270 53 T C 1.690 176.376 174.700 -0.022 0.000 1.107 53 T CA 0.872 63.002 62.100 0.049 0.000 1.118 53 T CB -0.004 68.935 68.868 0.119 0.000 0.889 53 T HN 0.298 nan 8.240 nan 0.000 0.506 54 A N 2.002 124.790 122.820 -0.053 0.000 2.066 54 A HA 0.012 4.328 4.320 -0.007 0.000 0.218 54 A C 2.118 179.663 177.584 -0.066 0.000 1.157 54 A CA 1.423 53.433 52.037 -0.045 0.000 0.670 54 A CB -0.301 18.674 19.000 -0.043 0.000 0.804 54 A HN 0.696 nan 8.150 nan 0.000 0.453 55 D N -1.897 118.430 120.400 -0.122 0.000 2.520 55 D HA -0.015 4.620 4.640 -0.007 0.000 0.223 55 D C -0.029 176.077 176.300 -0.323 0.000 1.186 55 D CA 0.101 54.017 54.000 -0.140 0.000 0.821 55 D CB -0.970 39.826 40.800 -0.006 0.000 1.072 55 D HN 0.408 nan 8.370 nan 0.000 0.518 56 N N -0.053 118.361 118.700 -0.476 0.000 2.710 56 N HA -0.196 4.539 4.740 -0.007 0.000 0.249 56 N C -0.447 174.359 175.510 -1.173 0.000 1.059 56 N CA 0.465 53.170 53.050 -0.575 0.000 0.720 56 N CB -0.665 37.776 38.487 -0.076 0.000 0.983 56 N HN 0.461 nan 8.380 nan 0.000 0.544 57 A N -0.303 121.596 122.820 -1.536 0.000 2.587 57 A HA 0.719 5.034 4.320 -0.007 0.000 0.293 57 A C -0.828 176.011 177.584 -1.241 0.000 1.087 57 A CA -0.621 50.701 52.037 -1.192 0.000 0.692 57 A CB 0.977 19.612 19.000 -0.609 0.000 1.291 57 A HN 0.133 nan 8.150 nan 0.000 0.407 58 F N 1.514 121.092 119.950 -0.620 0.000 2.389 58 F HA 0.478 5.001 4.527 -0.007 0.000 0.337 58 F C 0.847 176.157 175.800 -0.817 0.000 1.112 58 F CA 0.498 58.253 58.000 -0.409 0.000 1.192 58 F CB 1.066 40.054 39.000 -0.019 0.000 1.185 58 F HN 0.473 nan 8.300 nan 0.000 0.552 59 H N 1.492 120.480 119.070 -0.137 0.000 2.768 59 H HA 0.141 4.692 4.556 -0.007 0.000 0.371 59 H C -1.346 173.928 175.328 -0.089 0.000 1.151 59 H CA -0.952 54.906 56.048 -0.316 0.000 1.165 59 H CB 2.270 31.524 29.762 -0.846 0.000 1.722 59 H HN 0.651 nan 8.280 nan 0.000 0.543 60 W N 2.995 124.270 121.300 -0.041 0.000 2.529 60 W HA 0.429 5.084 4.660 -0.007 0.000 0.321 60 W C -1.462 175.111 176.519 0.091 0.000 1.047 60 W CA -0.680 56.682 57.345 0.028 0.000 1.216 60 W CB 1.644 31.120 29.460 0.026 0.000 1.357 60 W HN 0.205 nan 8.180 nan 0.000 0.489 61 V N 7.509 127.365 119.914 -0.096 0.000 2.385 61 V HA 0.170 4.285 4.120 -0.007 0.000 0.277 61 V C -2.113 173.861 176.094 -0.200 0.000 1.012 61 V CA -1.785 60.490 62.300 -0.041 0.000 0.832 61 V CB 1.367 33.218 31.823 0.048 0.000 1.028 61 V HN 0.375 nan 8.190 nan 0.000 0.436 62 P HA 0.184 nan 4.420 nan 0.000 0.266 62 P C -0.155 177.159 177.300 0.023 0.000 1.195 62 P CA 0.387 63.450 63.100 -0.062 0.000 0.768 62 P CB 0.491 32.253 31.700 0.103 0.000 0.838 63 M N 1.785 121.426 119.600 0.068 0.000 2.444 63 M HA 0.493 4.969 4.480 -0.007 0.000 0.319 63 M C -0.179 176.368 176.300 0.412 0.000 1.183 63 M CA -0.813 54.611 55.300 0.207 0.000 1.032 63 M CB 1.849 34.583 32.600 0.224 0.000 1.569 63 M HN 0.060 nan 8.290 nan 0.000 0.468 64 V N 1.161 121.289 119.914 0.356 0.000 2.823 64 V HA 0.454 4.570 4.120 -0.007 0.000 0.312 64 V C -1.677 174.376 176.094 -0.069 0.000 1.072 64 V CA -0.574 61.860 62.300 0.224 0.000 0.937 64 V CB 1.961 33.849 31.823 0.108 0.000 1.013 64 V HN 0.910 nan 8.190 nan 0.000 0.430 65 W N 4.864 125.679 121.300 -0.808 0.000 2.257 65 W HA 0.237 4.893 4.660 -0.007 0.000 0.337 65 W C 0.767 177.026 176.519 -0.434 0.000 1.321 65 W CA 1.089 57.771 57.345 -1.104 0.000 1.267 65 W CB 1.023 29.866 29.460 -1.030 0.000 1.187 65 W HN 0.891 nan 8.180 nan 0.000 0.565 66 D N 1.571 121.294 120.400 -1.128 0.000 2.716 66 D HA 0.123 4.759 4.640 -0.007 0.000 0.273 66 D C 0.099 175.609 176.300 -1.317 0.000 1.024 66 D CA 1.218 54.712 54.000 -0.842 0.000 0.944 66 D CB 0.510 41.051 40.800 -0.431 0.000 1.186 66 D HN 0.288 nan 8.370 nan 0.000 0.485 67 S N -1.684 113.045 115.700 -1.618 0.000 2.660 67 S HA 0.424 4.890 4.470 -0.007 0.000 0.264 67 S C -1.465 172.929 174.600 -0.345 0.000 1.131 67 S CA -1.136 56.443 58.200 -1.035 0.000 0.846 67 S CB 0.842 63.828 63.200 -0.357 0.000 1.151 67 S HN 0.121 nan 8.310 nan 0.000 0.486 68 N N 1.023 119.787 118.700 0.107 0.000 2.471 68 N HA 0.566 5.301 4.740 -0.007 0.000 0.288 68 N C -1.497 174.199 175.510 0.310 0.000 1.220 68 N CA -0.741 52.457 53.050 0.246 0.000 0.893 68 N CB 0.716 39.373 38.487 0.282 0.000 1.256 68 N HN 0.808 nan 8.380 nan 0.000 0.534 69 D N -0.481 120.123 120.400 0.340 0.000 2.340 69 D HA 0.216 4.851 4.640 -0.007 0.000 0.251 69 D C -1.923 174.532 176.300 0.258 0.000 1.080 69 D CA -1.465 52.795 54.000 0.432 0.000 0.971 69 D CB 0.709 41.828 40.800 0.532 0.000 1.137 69 D HN 0.179 nan 8.370 nan 0.000 0.475 70 P HA -0.181 nan 4.420 nan 0.000 0.217 70 P C 1.385 178.762 177.300 0.128 0.000 1.151 70 P CA 2.484 65.668 63.100 0.140 0.000 0.849 70 P CB -0.133 31.638 31.700 0.117 0.000 0.787 71 T N -5.340 109.307 114.554 0.154 0.000 3.113 71 T HA 0.202 4.547 4.350 -0.007 0.000 0.256 71 T C 1.537 176.278 174.700 0.068 0.000 1.131 71 T CA 0.541 62.707 62.100 0.111 0.000 1.074 71 T CB -1.160 67.790 68.868 0.137 0.000 0.944 71 T HN 0.263 nan 8.240 nan 0.000 0.516 72 G N 0.560 109.419 108.800 0.098 0.000 2.179 72 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.257 72 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.257 72 G C 0.722 175.619 174.900 -0.005 0.000 1.010 72 G CA 0.719 45.860 45.100 0.069 0.000 0.736 72 G HN 0.571 nan 8.290 nan 0.000 0.513 73 T N -0.861 113.644 114.554 -0.081 0.000 3.044 73 T HA 0.409 4.754 4.350 -0.007 0.000 0.255 73 T C 0.632 175.067 174.700 -0.442 0.000 1.073 73 T CA 0.921 62.806 62.100 -0.358 0.000 1.125 73 T CB 0.112 68.612 68.868 -0.612 0.000 0.908 73 T HN 0.362 nan 8.240 nan 0.000 0.480 74 F N 0.623 120.660 119.950 0.145 0.000 2.611 74 F HA 0.594 5.117 4.527 -0.007 0.000 0.324 74 F C -0.187 175.586 175.800 -0.045 0.000 1.061 74 F CA -1.540 56.492 58.000 0.053 0.000 0.954 74 F CB 1.232 40.153 39.000 -0.131 0.000 1.301 74 F HN -0.243 nan 8.300 nan 0.000 0.482 75 D N -0.320 120.185 120.400 0.175 0.000 2.299 75 D HA 0.373 5.009 4.640 -0.007 0.000 0.243 75 D C -1.520 174.697 176.300 -0.138 0.000 0.982 75 D CA -0.278 53.818 54.000 0.159 0.000 0.924 75 D CB 1.872 42.961 40.800 0.483 0.000 1.238 75 D HN 0.386 nan 8.370 nan 0.000 0.484 76 Y N -0.001 120.287 120.300 -0.021 0.000 2.346 76 Y HA 0.330 4.876 4.550 -0.007 0.000 0.332 76 Y C -0.642 175.148 175.900 -0.183 0.000 0.985 76 Y CA -1.025 57.064 58.100 -0.018 0.000 1.112 76 Y CB 1.390 39.789 38.460 -0.101 0.000 1.170 76 Y HN 0.227 nan 8.280 nan 0.000 0.447 77 W N 3.926 125.235 121.300 0.016 0.000 2.570 77 W HA 0.653 5.308 4.660 -0.007 0.000 0.337 77 W C -0.559 175.951 176.519 -0.015 0.000 1.067 77 W CA -0.895 56.438 57.345 -0.020 0.000 1.229 77 W CB 1.612 31.076 29.460 0.006 0.000 1.355 77 W HN 0.343 nan 8.180 nan 0.000 0.555 78 K N 1.336 121.849 120.400 0.188 0.000 2.443 78 K HA 0.988 5.304 4.320 -0.007 0.000 0.251 78 K C -0.502 176.158 176.600 0.101 0.000 0.972 78 K CA -1.080 55.270 56.287 0.106 0.000 0.833 78 K CB 2.291 34.800 32.500 0.014 0.000 1.317 78 K HN 0.593 nan 8.250 nan 0.000 0.441 79 G N 0.394 109.227 108.800 0.056 0.000 2.720 79 G HA2 0.513 4.469 3.960 -0.007 0.000 0.295 79 G HA3 0.513 4.469 3.960 -0.007 0.000 0.295 79 G C -1.607 173.278 174.900 -0.025 0.000 1.437 79 G CA -0.677 44.437 45.100 0.023 0.000 0.886 79 G HN 0.460 nan 8.290 nan 0.000 0.509 80 T N 1.277 115.812 114.554 -0.033 0.000 2.824 80 T HA 0.520 4.866 4.350 -0.007 0.000 0.282 80 T C -0.015 174.630 174.700 -0.091 0.000 0.993 80 T CA -0.224 61.837 62.100 -0.065 0.000 0.967 80 T CB 1.275 70.118 68.868 -0.042 0.000 0.960 80 T HN 0.387 nan 8.240 nan 0.000 0.441 81 I N 6.016 126.480 120.570 -0.178 0.000 2.342 81 I HA 0.281 4.447 4.170 -0.007 0.000 0.291 81 I C -1.710 174.279 176.117 -0.213 0.000 1.010 81 I CA -2.450 58.674 61.300 -0.294 0.000 1.308 81 I CB 1.507 39.193 38.000 -0.524 0.000 1.400 81 I HN 0.349 nan 8.210 nan 0.000 0.488 82 P HA 0.025 nan 4.420 nan 0.000 0.270 82 P C -0.725 176.506 177.300 -0.115 0.000 1.227 82 P CA -0.338 62.703 63.100 -0.099 0.000 0.788 82 P CB 0.714 32.383 31.700 -0.051 0.000 0.926 83 A N 1.462 124.238 122.820 -0.073 0.000 2.327 83 A HA 0.606 4.921 4.320 -0.007 0.000 0.283 83 A C 0.333 177.885 177.584 -0.053 0.000 1.127 83 A CA 0.177 52.177 52.037 -0.061 0.000 0.810 83 A CB -0.097 18.879 19.000 -0.041 0.000 1.066 83 A HN 0.778 nan 8.150 nan 0.000 0.492 84 S N 1.011 116.682 115.700 -0.048 0.000 2.645 84 S HA 0.558 5.023 4.470 -0.007 0.000 0.268 84 S C -2.871 171.713 174.600 -0.027 0.000 1.110 84 S CA -0.281 57.896 58.200 -0.038 0.000 0.823 84 S CB 1.230 64.401 63.200 -0.047 0.000 1.091 84 S HN 0.379 nan 8.310 nan 0.000 0.466 85 P HA 0.116 nan 4.420 nan 0.000 0.241 85 P C 0.579 177.873 177.300 -0.010 0.000 1.191 85 P CA 0.361 63.457 63.100 -0.007 0.000 0.771 85 P CB -0.280 31.419 31.700 -0.002 0.000 0.929 86 S N 0.235 115.921 115.700 -0.024 0.000 2.565 86 S HA 0.282 4.748 4.470 -0.007 0.000 0.276 86 S C 0.377 174.950 174.600 -0.045 0.000 1.326 86 S CA -0.726 57.456 58.200 -0.030 0.000 1.045 86 S CB 0.285 63.464 63.200 -0.035 0.000 0.918 86 S HN -0.054 nan 8.310 nan 0.000 0.505 87 I N 2.587 123.122 120.570 -0.058 0.000 2.634 87 I HA 0.218 4.383 4.170 -0.007 0.000 0.284 87 I C 0.548 176.516 176.117 -0.248 0.000 1.124 87 I CA 0.154 61.382 61.300 -0.120 0.000 1.417 87 I CB 0.500 38.435 38.000 -0.107 0.000 1.396 87 I HN 0.684 nan 8.210 nan 0.000 0.571 88 K N 5.642 125.855 120.400 -0.312 0.000 2.482 88 K HA 0.608 4.923 4.320 -0.007 0.000 0.257 88 K C -1.749 174.620 176.600 -0.386 0.000 0.969 88 K CA -0.808 55.321 56.287 -0.264 0.000 0.842 88 K CB 2.394 34.876 32.500 -0.030 0.000 1.359 88 K HN 0.307 nan 8.250 nan 0.000 0.441 89 Y N 0.575 121.047 120.300 0.287 0.000 2.442 89 Y HA 0.410 4.956 4.550 -0.007 0.000 0.344 89 Y C -0.781 175.282 175.900 0.272 0.000 0.976 89 Y CA -1.210 56.944 58.100 0.089 0.000 1.040 89 Y CB 1.542 39.964 38.460 -0.064 0.000 1.228 89 Y HN 0.556 nan 8.280 nan 0.000 0.451 90 Y N 0.431 120.890 120.300 0.264 0.000 2.576 90 Y HA 0.917 5.463 4.550 -0.008 0.000 0.346 90 Y C -1.003 174.936 175.900 0.064 0.000 1.018 90 Y CA -1.938 56.270 58.100 0.179 0.000 1.050 90 Y CB 1.775 40.262 38.460 0.045 0.000 1.280 90 Y HN 0.697 nan 8.280 nan 0.000 0.474 91 R N 0.767 121.394 120.500 0.211 0.000 2.764 91 R HA 0.715 5.050 4.340 -0.007 0.000 0.270 91 R C -2.254 174.019 176.300 -0.044 0.000 1.014 91 R CA -0.841 55.342 56.100 0.138 0.000 0.904 91 R CB 1.738 32.160 30.300 0.203 0.000 1.236 91 R HN 0.586 nan 8.270 nan 0.000 0.466 92 F N 0.411 120.536 119.950 0.292 0.000 2.469 92 F HA 0.378 4.901 4.527 -0.007 0.000 0.332 92 F C 0.229 175.948 175.800 -0.134 0.000 1.103 92 F CA -0.756 57.263 58.000 0.032 0.000 0.979 92 F CB 2.183 41.142 39.000 -0.069 0.000 1.137 92 F HN 0.403 nan 8.300 nan 0.000 0.463 93 Q N 4.234 123.838 119.800 -0.326 0.000 2.325 93 Q HA 0.585 4.921 4.340 -0.007 0.000 0.262 93 Q C -1.460 174.230 176.000 -0.517 0.000 0.968 93 Q CA -0.430 54.812 55.803 -0.935 0.000 0.877 93 Q CB 1.109 29.210 28.738 -1.062 0.000 1.253 93 Q HN 0.740 nan 8.270 nan 0.000 0.448 94 I N 4.022 124.316 120.570 -0.459 0.000 2.389 94 I HA 0.397 4.563 4.170 -0.007 0.000 0.288 94 I C -0.585 175.381 176.117 -0.253 0.000 0.999 94 I CA -0.827 60.278 61.300 -0.326 0.000 1.129 94 I CB 1.523 39.369 38.000 -0.256 0.000 1.288 94 I HN 0.496 nan 8.210 nan 0.000 0.444 95 N N 4.547 123.111 118.700 -0.227 0.000 2.272 95 N HA 0.390 5.125 4.740 -0.007 0.000 0.305 95 N C -1.346 174.110 175.510 -0.090 0.000 1.103 95 N CA -0.597 52.376 53.050 -0.129 0.000 0.791 95 N CB 2.642 41.072 38.487 -0.095 0.000 1.356 95 N HN 0.521 nan 8.380 nan 0.000 0.486 96 D N 0.396 120.781 120.400 -0.025 0.000 2.330 96 D HA 0.412 5.047 4.640 -0.007 0.000 0.249 96 D C 0.858 177.173 176.300 0.024 0.000 1.306 96 D CA 0.133 54.139 54.000 0.009 0.000 0.956 96 D CB 0.273 41.096 40.800 0.038 0.000 1.261 96 D HN 0.767 nan 8.370 nan 0.000 0.544 97 G N 2.833 111.647 108.800 0.023 0.000 2.596 97 G HA2 -0.391 3.564 3.960 -0.007 0.000 0.304 97 G HA3 -0.391 3.564 3.960 -0.007 0.000 0.304 97 G C 1.206 176.122 174.900 0.027 0.000 1.189 97 G CA 1.029 46.145 45.100 0.028 0.000 0.986 97 G HN 0.940 nan 8.290 nan 0.000 0.548 98 T N -1.630 112.942 114.554 0.031 0.000 3.160 98 T HA 0.450 4.795 4.350 -0.007 0.000 0.257 98 T C 1.140 175.865 174.700 0.041 0.000 1.147 98 T CA 1.528 63.648 62.100 0.034 0.000 1.064 98 T CB 0.055 68.942 68.868 0.032 0.000 0.949 98 T HN 1.447 nan 8.240 nan 0.000 0.526 99 S N 0.884 116.610 115.700 0.042 0.000 2.442 99 S HA 0.553 5.019 4.470 -0.007 0.000 0.297 99 S C -0.629 173.999 174.600 0.045 0.000 1.131 99 S CA -0.506 57.730 58.200 0.058 0.000 1.092 99 S CB 0.904 64.145 63.200 0.070 0.000 0.998 99 S HN 0.386 nan 8.310 nan 0.000 0.478 100 T N 3.864 118.454 114.554 0.061 0.000 2.861 100 T HA 0.784 5.130 4.350 -0.007 0.000 0.287 100 T C -0.696 174.037 174.700 0.056 0.000 1.003 100 T CA -0.433 61.667 62.100 -0.000 0.000 0.977 100 T CB 1.531 70.391 68.868 -0.013 0.000 0.996 100 T HN 0.872 nan 8.240 nan 0.000 0.448 101 A N 2.348 125.140 122.820 -0.046 0.000 2.469 101 A HA 0.881 5.197 4.320 -0.007 0.000 0.299 101 A C -1.987 175.487 177.584 -0.183 0.000 1.098 101 A CA -0.901 51.171 52.037 0.058 0.000 0.737 101 A CB 1.275 20.374 19.000 0.165 0.000 1.312 101 A HN 0.802 nan 8.150 nan 0.000 0.414 102 W N -0.947 120.355 121.300 0.003 0.000 2.736 102 W HA 0.693 5.348 4.660 -0.007 0.000 0.355 102 W C -0.998 175.534 176.519 0.021 0.000 1.102 102 W CA -0.039 57.320 57.345 0.024 0.000 1.164 102 W CB 1.573 31.032 29.460 -0.000 0.000 1.422 102 W HN 0.670 nan 8.180 nan 0.000 0.572 103 Y N 3.263 123.706 120.300 0.237 0.000 2.390 103 Y HA 0.300 4.845 4.550 -0.007 0.000 0.324 103 Y C -0.574 175.505 175.900 0.298 0.000 1.151 103 Y CA -1.052 57.134 58.100 0.143 0.000 1.053 103 Y CB 0.763 39.261 38.460 0.062 0.000 1.277 103 Y HN 0.582 nan 8.280 nan 0.000 0.432 104 N N 1.425 120.137 118.700 0.020 0.000 3.574 104 N HA 0.346 5.082 4.740 -0.007 0.000 0.340 104 N C 0.958 176.007 175.510 -0.769 0.000 1.650 104 N CA -0.196 52.770 53.050 -0.140 0.000 0.762 104 N CB -0.035 38.306 38.487 -0.244 0.000 2.206 104 N HN 0.646 nan 8.380 nan 0.000 0.621 105 G N -0.517 107.480 108.800 -1.338 0.000 2.517 105 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.222 105 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.222 105 G C 0.926 175.528 174.900 -0.497 0.000 1.109 105 G CA 1.338 45.792 45.100 -1.077 0.000 0.746 105 G HN 0.709 nan 8.290 nan 0.000 0.576 106 N N -0.034 118.402 118.700 -0.441 0.000 2.322 106 N HA 0.337 5.073 4.740 -0.007 0.000 0.194 106 N C 1.056 176.346 175.510 -0.368 0.000 1.126 106 N CA 1.123 53.985 53.050 -0.314 0.000 0.845 106 N CB 0.207 38.540 38.487 -0.256 0.000 0.976 106 N HN 0.540 nan 8.380 nan 0.000 0.475 107 G N -0.262 108.174 108.800 -0.607 0.000 2.545 107 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.216 107 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.216 107 G C -2.748 171.527 174.900 -1.041 0.000 1.314 107 G CA -0.711 43.839 45.100 -0.917 0.000 0.906 107 G HN 0.200 nan 8.290 nan 0.000 0.563 108 P HA 0.514 nan 4.420 nan 0.000 0.272 108 P C -0.360 176.391 177.300 -0.914 0.000 1.230 108 P CA 0.323 62.896 63.100 -0.878 0.000 0.788 108 P CB 1.628 32.585 31.700 -1.238 0.000 0.949 109 S N -0.456 114.768 115.700 -0.793 0.000 2.542 109 S HA 0.314 4.779 4.470 -0.007 0.000 0.276 109 S C 0.885 175.585 174.600 0.166 0.000 1.148 109 S CA -0.134 57.913 58.200 -0.254 0.000 0.886 109 S CB 0.481 63.632 63.200 -0.081 0.000 1.109 109 S HN 0.401 nan 8.310 nan 0.000 0.458 110 S N 2.131 118.125 115.700 0.489 0.000 2.414 110 S HA 0.090 4.556 4.470 -0.007 0.000 0.227 110 S C 0.968 175.786 174.600 0.364 0.000 1.022 110 S CA 1.099 59.602 58.200 0.504 0.000 0.958 110 S CB -0.755 62.691 63.200 0.411 0.000 0.797 110 S HN 1.124 nan 8.310 nan 0.000 0.493 111 T N -0.122 114.574 114.554 0.237 0.000 2.925 111 T HA 0.496 4.842 4.350 -0.007 0.000 0.285 111 T C -0.560 174.082 174.700 -0.097 0.000 1.021 111 T CA -0.898 61.269 62.100 0.112 0.000 1.042 111 T CB 1.594 70.477 68.868 0.025 0.000 1.037 111 T HN 0.364 nan 8.240 nan 0.000 0.481 112 E N 2.165 122.067 120.200 -0.498 0.000 2.366 112 E HA 0.250 4.596 4.350 -0.007 0.000 0.266 112 E C -2.211 174.031 176.600 -0.597 0.000 1.015 112 E CA -1.465 54.228 56.400 -1.178 0.000 0.906 112 E CB 0.102 28.848 29.700 -1.590 0.000 0.979 112 E HN 0.407 nan 8.360 nan 0.000 0.443 113 P HA 0.141 nan 4.420 nan 0.000 0.276 113 P C -0.837 176.282 177.300 -0.301 0.000 1.244 113 P CA -0.354 62.566 63.100 -0.300 0.000 0.801 113 P CB 0.685 32.247 31.700 -0.231 0.000 1.006 114 N N -0.398 118.157 118.700 -0.240 0.000 2.197 114 N HA 0.463 5.198 4.740 -0.007 0.000 0.228 114 N C -0.490 174.878 175.510 -0.237 0.000 1.212 114 N CA -0.467 52.452 53.050 -0.218 0.000 0.883 114 N CB 0.606 38.977 38.487 -0.193 0.000 1.107 114 N HN 0.381 nan 8.380 nan 0.000 0.519 115 A N -0.681 121.991 122.820 -0.247 0.000 2.599 115 A HA 0.617 4.933 4.320 -0.007 0.000 0.290 115 A C -1.192 176.219 177.584 -0.288 0.000 1.101 115 A CA -0.407 51.465 52.037 -0.275 0.000 0.674 115 A CB 0.533 19.390 19.000 -0.238 0.000 1.277 115 A HN 0.043 nan 8.150 nan 0.000 0.419 116 D N 0.261 120.473 120.400 -0.314 0.000 3.017 116 D HA -0.107 4.528 4.640 -0.007 0.000 0.220 116 D C -0.389 175.642 176.300 -0.447 0.000 1.141 116 D CA 1.630 55.432 54.000 -0.330 0.000 0.848 116 D CB -1.028 39.598 40.800 -0.289 0.000 1.102 116 D HN 0.603 nan 8.370 nan 0.000 0.427 117 D N -0.772 119.345 120.400 -0.472 0.000 2.360 117 D HA 0.197 4.833 4.640 -0.007 0.000 0.242 117 D C 1.037 176.958 176.300 -0.632 0.000 1.184 117 D CA 0.096 53.811 54.000 -0.474 0.000 0.930 117 D CB 0.249 40.872 40.800 -0.294 0.000 1.161 117 D HN 0.001 nan 8.370 nan 0.000 0.447 118 F N 0.160 119.798 119.950 -0.520 0.000 2.444 118 F HA 0.160 4.683 4.527 -0.007 0.000 0.331 118 F C 0.487 175.993 175.800 -0.489 0.000 1.167 118 F CA -0.066 57.610 58.000 -0.540 0.000 1.262 118 F CB 0.438 38.851 39.000 -0.978 0.000 1.196 118 F HN 0.170 nan 8.300 nan 0.000 0.583 119 Y N 1.821 122.185 120.300 0.108 0.000 2.387 119 Y HA 0.588 5.134 4.550 -0.007 0.000 0.336 119 Y C -0.095 175.908 175.900 0.172 0.000 1.067 119 Y CA -0.782 57.426 58.100 0.180 0.000 1.114 119 Y CB 1.329 39.917 38.460 0.213 0.000 1.208 119 Y HN 0.226 nan 8.280 nan 0.000 0.458 120 I N 5.089 125.829 120.570 0.284 0.000 2.493 120 I HA 0.329 4.495 4.170 -0.007 0.000 0.279 120 I C -1.123 175.078 176.117 0.140 0.000 1.045 120 I CA -0.267 61.154 61.300 0.201 0.000 1.106 120 I CB 1.068 39.154 38.000 0.143 0.000 1.216 120 I HN 0.498 nan 8.210 nan 0.000 0.459 121 I N 7.824 128.506 120.570 0.187 0.000 2.460 121 I HA 0.308 4.474 4.170 -0.007 0.000 0.277 121 I C -2.375 173.841 176.117 0.165 0.000 1.057 121 I CA -1.824 59.579 61.300 0.172 0.000 1.179 121 I CB 1.023 39.178 38.000 0.258 0.000 1.329 121 I HN 0.171 nan 8.210 nan 0.000 0.478 122 P HA 0.027 nan 4.420 nan 0.000 0.262 122 P C -0.023 177.336 177.300 0.098 0.000 1.182 122 P CA 0.644 63.787 63.100 0.071 0.000 0.761 122 P CB 0.183 31.901 31.700 0.030 0.000 0.795 123 N N -0.485 118.270 118.700 0.092 0.000 2.936 123 N HA -0.248 4.487 4.740 -0.007 0.000 0.236 123 N C -0.347 175.270 175.510 0.179 0.000 0.930 123 N CA 0.303 53.413 53.050 0.100 0.000 0.966 123 N CB -1.953 36.581 38.487 0.078 0.000 1.090 123 N HN 0.424 nan 8.380 nan 0.000 0.592 124 F N 1.727 121.684 119.950 0.013 0.000 2.424 124 F HA 0.449 4.972 4.527 -0.007 0.000 0.356 124 F C 0.290 176.091 175.800 0.002 0.000 1.110 124 F CA -0.639 57.368 58.000 0.012 0.000 1.161 124 F CB 0.630 39.638 39.000 0.013 0.000 1.115 124 F HN -0.137 nan 8.300 nan 0.000 0.507 125 K N 4.395 124.697 120.400 -0.164 0.000 2.468 125 K HA 0.390 4.706 4.320 -0.007 0.000 0.252 125 K C -1.200 175.170 176.600 -0.384 0.000 0.932 125 K CA -0.579 55.501 56.287 -0.346 0.000 0.794 125 K CB 1.894 34.324 32.500 -0.118 0.000 1.241 125 K HN 0.613 nan 8.250 nan 0.000 0.428 126 T N 1.219 115.502 114.554 -0.452 0.000 2.855 126 T HA 0.594 4.939 4.350 -0.007 0.000 0.281 126 T C -2.529 171.974 174.700 -0.328 0.000 1.007 126 T CA -2.322 59.570 62.100 -0.347 0.000 1.009 126 T CB 1.365 70.007 68.868 -0.377 0.000 0.983 126 T HN 0.462 nan 8.240 nan 0.000 0.455 127 P HA 0.102 nan 4.420 nan 0.000 0.260 127 P C 0.082 177.028 177.300 -0.590 0.000 1.185 127 P CA 0.070 62.865 63.100 -0.508 0.000 0.763 127 P CB 0.585 31.785 31.700 -0.832 0.000 0.776 128 D N 3.196 123.400 120.400 -0.326 0.000 2.218 128 D HA -0.136 4.500 4.640 -0.007 0.000 0.204 128 D C 1.902 178.070 176.300 -0.219 0.000 0.976 128 D CA 1.137 54.999 54.000 -0.230 0.000 0.853 128 D CB -0.290 40.452 40.800 -0.097 0.000 0.939 128 D HN 0.623 nan 8.370 nan 0.000 0.481 129 W N 0.685 121.853 121.300 -0.221 0.000 2.392 129 W HA -0.079 4.578 4.660 -0.006 0.000 0.279 129 W C 1.518 177.832 176.519 -0.341 0.000 1.225 129 W CA -0.080 57.062 57.345 -0.337 0.000 1.233 129 W CB -0.971 28.051 29.460 -0.731 0.000 1.122 129 W HN -0.061 nan 8.180 nan 0.000 0.561 130 L N 2.326 122.975 121.223 -0.956 0.000 2.072 130 L HA -0.055 4.281 4.340 -0.007 0.000 0.205 130 L C 2.538 179.174 176.870 -0.390 0.000 1.079 130 L CA 1.784 56.136 54.840 -0.812 0.000 0.752 130 L CB -0.885 40.527 42.059 -1.079 0.000 0.906 130 L HN -0.175 nan 8.230 nan 0.000 0.436 131 K N -0.581 119.606 120.400 -0.356 0.000 2.147 131 K HA -0.075 4.240 4.320 -0.007 0.000 0.205 131 K C 1.394 177.905 176.600 -0.149 0.000 1.049 131 K CA 1.297 57.443 56.287 -0.235 0.000 0.936 131 K CB -0.170 32.201 32.500 -0.215 0.000 0.722 131 K HN 0.428 nan 8.250 nan 0.000 0.446 132 N N 0.339 118.973 118.700 -0.109 0.000 2.299 132 N HA 0.013 4.748 4.740 -0.007 0.000 0.187 132 N C 0.710 176.223 175.510 0.005 0.000 1.099 132 N CA 0.180 53.207 53.050 -0.039 0.000 0.867 132 N CB 0.785 39.266 38.487 -0.010 0.000 0.974 132 N HN 0.113 nan 8.380 nan 0.000 0.477 133 G N 0.185 108.994 108.800 0.014 0.000 2.537 133 G HA2 0.498 4.454 3.960 -0.007 0.000 0.297 133 G HA3 0.498 4.454 3.960 -0.007 0.000 0.297 133 G C -0.662 174.268 174.900 0.050 0.000 1.310 133 G CA -0.212 44.934 45.100 0.076 0.000 1.027 133 G HN -0.071 nan 8.290 nan 0.000 0.505 134 V N 0.693 120.658 119.914 0.085 0.000 2.531 134 V HA 0.440 4.556 4.120 -0.007 0.000 0.301 134 V C -0.049 176.116 176.094 0.119 0.000 1.034 134 V CA -0.494 61.850 62.300 0.075 0.000 0.865 134 V CB 1.522 33.386 31.823 0.068 0.000 0.995 134 V HN 0.771 nan 8.190 nan 0.000 0.424 135 M N 4.490 124.161 119.600 0.119 0.000 2.478 135 M HA 0.577 5.053 4.480 -0.007 0.000 0.327 135 M C -1.847 174.588 176.300 0.224 0.000 1.187 135 M CA -0.667 54.734 55.300 0.168 0.000 1.022 135 M CB 1.700 34.383 32.600 0.138 0.000 1.629 135 M HN 0.749 nan 8.290 nan 0.000 0.461 136 Y N 3.011 123.358 120.300 0.079 0.000 2.327 136 Y HA 0.298 4.844 4.550 -0.006 0.000 0.325 136 Y C -0.923 174.988 175.900 0.018 0.000 0.999 136 Y CA -0.561 57.566 58.100 0.045 0.000 1.195 136 Y CB 1.291 39.746 38.460 -0.009 0.000 1.132 136 Y HN 0.639 nan 8.280 nan 0.000 0.455 137 Q N 6.199 125.864 119.800 -0.224 0.000 2.256 137 Q HA 0.616 4.951 4.340 -0.007 0.000 0.254 137 Q C -1.539 174.230 176.000 -0.384 0.000 0.916 137 Q CA -0.464 55.197 55.803 -0.236 0.000 0.932 137 Q CB 0.954 29.658 28.738 -0.056 0.000 1.207 137 Q HN 0.813 nan 8.270 nan 0.000 0.426 138 I N 3.723 124.015 120.570 -0.463 0.000 2.498 138 I HA 0.268 4.433 4.170 -0.007 0.000 0.290 138 I C -1.090 174.721 176.117 -0.510 0.000 1.032 138 I CA -0.809 60.146 61.300 -0.574 0.000 1.073 138 I CB 1.624 39.221 38.000 -0.672 0.000 1.251 138 I HN 0.638 nan 8.210 nan 0.000 0.426 139 F N 9.219 128.729 119.950 -0.732 0.000 2.309 139 F HA 0.429 4.951 4.527 -0.008 0.000 0.366 139 F C -1.740 173.770 175.800 -0.483 0.000 1.104 139 F CA -2.226 55.489 58.000 -0.475 0.000 1.179 139 F CB 0.628 39.468 39.000 -0.268 0.000 1.437 139 F HN 0.312 nan 8.300 nan 0.000 0.528 140 P HA -0.344 nan 4.420 nan 0.000 0.227 140 P C 1.201 178.315 177.300 -0.311 0.000 1.141 140 P CA 2.173 64.922 63.100 -0.585 0.000 0.964 140 P CB 0.187 31.170 31.700 -1.195 0.000 0.784 141 D N -2.450 117.892 120.400 -0.096 0.000 2.310 141 D HA -0.124 4.511 4.640 -0.007 0.000 0.212 141 D C 1.457 177.966 176.300 0.348 0.000 0.965 141 D CA 0.841 55.008 54.000 0.279 0.000 0.879 141 D CB -0.091 40.996 40.800 0.478 0.000 0.921 141 D HN -0.049 nan 8.370 nan 0.000 0.510 142 R N -1.488 119.156 120.500 0.240 0.000 2.509 142 R HA 0.291 4.627 4.340 -0.007 0.000 0.300 142 R C 0.725 177.239 176.300 0.357 0.000 0.985 142 R CA -0.169 55.993 56.100 0.102 0.000 1.092 142 R CB -0.194 30.041 30.300 -0.108 0.000 1.237 142 R HN 0.200 nan 8.270 nan 0.000 0.546 143 F N -0.974 119.132 119.950 0.260 0.000 2.208 143 F HA 0.240 4.762 4.527 -0.008 0.000 0.282 143 F C -0.199 176.117 175.800 0.860 0.000 1.071 143 F CA 0.360 58.580 58.000 0.368 0.000 1.228 143 F CB 0.570 39.607 39.000 0.061 0.000 1.088 143 F HN -0.054 nan 8.300 nan 0.000 0.512 144 Y N 0.763 121.274 120.300 0.352 0.000 2.376 144 Y HA 0.223 4.769 4.550 -0.007 0.000 0.321 144 Y C -1.176 174.620 175.900 -0.173 0.000 1.189 144 Y CA -1.432 56.604 58.100 -0.107 0.000 1.069 144 Y CB 0.465 38.685 38.460 -0.400 0.000 1.292 144 Y HN -0.067 nan 8.280 nan 0.000 0.430 145 N N 3.654 121.746 118.700 -1.014 0.000 2.508 145 N HA 0.167 4.903 4.740 -0.007 0.000 0.253 145 N C 0.658 175.596 175.510 -0.954 0.000 1.145 145 N CA 0.796 53.427 53.050 -0.698 0.000 0.973 145 N CB 1.254 39.430 38.487 -0.518 0.000 1.305 145 N HN 0.983 nan 8.380 nan 0.000 0.506 146 G N 1.457 109.909 108.800 -0.580 0.000 2.712 146 G HA2 -0.084 3.871 3.960 -0.007 0.000 0.212 146 G HA3 -0.084 3.871 3.960 -0.007 0.000 0.212 146 G C -0.001 174.765 174.900 -0.222 0.000 1.142 146 G CA 0.068 44.938 45.100 -0.384 0.000 0.789 146 G HN 0.569 nan 8.290 nan 0.000 0.535 147 D N -0.744 119.548 120.400 -0.181 0.000 2.375 147 D HA 0.216 4.852 4.640 -0.007 0.000 0.241 147 D C 0.928 177.177 176.300 -0.085 0.000 1.361 147 D CA -0.442 53.496 54.000 -0.104 0.000 0.995 147 D CB 1.163 41.934 40.800 -0.049 0.000 1.312 147 D HN -0.110 nan 8.370 nan 0.000 0.576 148 S N 1.907 117.549 115.700 -0.095 0.000 2.469 148 S HA -0.144 4.321 4.470 -0.007 0.000 0.238 148 S C 1.764 176.344 174.600 -0.032 0.000 0.998 148 S CA 1.802 59.963 58.200 -0.065 0.000 0.957 148 S CB 0.046 63.203 63.200 -0.071 0.000 0.764 148 S HN 0.498 nan 8.310 nan 0.000 0.514 149 S N 1.925 117.607 115.700 -0.029 0.000 2.453 149 S HA -0.075 4.391 4.470 -0.007 0.000 0.231 149 S C 1.238 175.833 174.600 -0.008 0.000 1.005 149 S CA 0.945 59.134 58.200 -0.018 0.000 0.949 149 S CB -0.718 62.472 63.200 -0.018 0.000 0.774 149 S HN 0.827 nan 8.310 nan 0.000 0.510 150 N N 0.744 119.444 118.700 0.000 0.000 2.270 150 N HA 0.155 4.891 4.740 -0.007 0.000 0.198 150 N C -1.139 174.383 175.510 0.020 0.000 1.117 150 N CA -0.290 52.767 53.050 0.011 0.000 0.845 150 N CB -0.443 38.062 38.487 0.030 0.000 0.980 150 N HN 0.124 nan 8.380 nan 0.000 0.486 151 D N 0.532 120.943 120.400 0.020 0.000 2.455 151 D HA 0.035 4.670 4.640 -0.007 0.000 0.241 151 D C -0.118 176.173 176.300 -0.016 0.000 1.138 151 D CA -0.125 53.895 54.000 0.034 0.000 0.877 151 D CB 1.387 42.210 40.800 0.038 0.000 1.187 151 D HN -0.107 nan 8.370 nan 0.000 0.451 152 V N 2.841 122.717 119.914 -0.063 0.000 2.521 152 V HA 0.033 4.149 4.120 -0.007 0.000 0.286 152 V C 0.560 176.578 176.094 -0.127 0.000 1.034 152 V CA 0.000 62.175 62.300 -0.209 0.000 1.045 152 V CB 1.087 32.498 31.823 -0.685 0.000 0.974 152 V HN 0.433 nan 8.190 nan 0.000 0.480 153 Q N 2.668 122.401 119.800 -0.112 0.000 2.204 153 Q HA 0.394 4.729 4.340 -0.007 0.000 0.254 153 Q C -0.017 175.927 176.000 -0.092 0.000 0.981 153 Q CA -0.282 55.477 55.803 -0.073 0.000 0.897 153 Q CB 1.530 30.242 28.738 -0.044 0.000 1.273 153 Q HN 0.792 nan 8.270 nan 0.000 0.464 154 T N 1.776 116.289 114.554 -0.068 0.000 2.829 154 T HA 0.366 4.712 4.350 -0.007 0.000 0.293 154 T C 0.788 175.487 174.700 -0.001 0.000 0.970 154 T CA 1.141 63.211 62.100 -0.050 0.000 1.168 154 T CB -0.246 68.585 68.868 -0.062 0.000 0.911 154 T HN 0.854 nan 8.240 nan 0.000 0.535 155 G N 3.160 111.969 108.800 0.015 0.000 2.179 155 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.260 155 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.260 155 G C 1.427 176.307 174.900 -0.032 0.000 0.977 155 G CA 0.502 45.610 45.100 0.013 0.000 0.641 155 G HN 0.675 nan 8.290 nan 0.000 0.533 156 S N -0.698 114.953 115.700 -0.083 0.000 2.372 156 S HA 0.042 4.508 4.470 -0.007 0.000 0.227 156 S C 0.848 175.493 174.600 0.075 0.000 1.044 156 S CA 2.184 60.366 58.200 -0.030 0.000 1.050 156 S CB -0.266 62.899 63.200 -0.058 0.000 0.901 156 S HN 1.594 nan 8.310 nan 0.000 0.447 157 Y N -2.396 117.876 120.300 -0.045 0.000 2.725 157 Y HA 0.707 5.253 4.550 -0.008 0.000 0.333 157 Y C -0.640 175.261 175.900 0.001 0.000 1.242 157 Y CA -1.214 56.864 58.100 -0.037 0.000 1.059 157 Y CB 1.066 39.486 38.460 -0.067 0.000 1.306 157 Y HN -0.223 nan 8.280 nan 0.000 0.454 158 T N 0.756 115.453 114.554 0.239 0.000 2.932 158 T HA 0.566 4.911 4.350 -0.007 0.000 0.289 158 T C -2.310 172.536 174.700 0.243 0.000 1.039 158 T CA -0.532 61.648 62.100 0.133 0.000 1.024 158 T CB 0.959 69.847 68.868 0.033 0.000 1.090 158 T HN 0.751 nan 8.240 nan 0.000 0.496 159 Y N 3.874 124.190 120.300 0.027 0.000 2.315 159 Y HA 0.379 4.924 4.550 -0.007 0.000 0.324 159 Y C 0.411 176.221 175.900 -0.151 0.000 1.062 159 Y CA -0.551 57.516 58.100 -0.055 0.000 1.159 159 Y CB 0.723 39.224 38.460 0.068 0.000 1.145 159 Y HN 0.993 nan 8.280 nan 0.000 0.442 160 N N 4.589 122.619 118.700 -1.117 0.000 2.740 160 N HA -0.219 4.516 4.740 -0.007 0.000 0.248 160 N C 0.791 176.085 175.510 -0.360 0.000 1.062 160 N CA 0.883 53.407 53.050 -0.877 0.000 0.704 160 N CB -0.984 36.952 38.487 -0.917 0.000 0.968 160 N HN 1.552 nan 8.380 nan 0.000 0.547 161 G N -1.577 107.071 108.800 -0.254 0.000 2.162 161 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.260 161 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.260 161 G C 0.044 174.893 174.900 -0.084 0.000 0.976 161 G CA 0.795 45.821 45.100 -0.124 0.000 0.655 161 G HN 0.500 nan 8.290 nan 0.000 0.533 162 T N 2.242 116.757 114.554 -0.066 0.000 2.807 162 T HA 0.597 4.942 4.350 -0.007 0.000 0.279 162 T C -2.581 172.130 174.700 0.018 0.000 0.993 162 T CA -1.030 61.058 62.100 -0.020 0.000 0.970 162 T CB 2.830 71.719 68.868 0.034 0.000 0.950 162 T HN 0.047 nan 8.240 nan 0.000 0.441 163 P HA 0.272 nan 4.420 nan 0.000 0.277 163 P C 0.049 177.432 177.300 0.139 0.000 1.240 163 P CA -0.536 62.584 63.100 0.033 0.000 0.798 163 P CB 0.276 31.992 31.700 0.025 0.000 0.979 164 T N -1.673 112.876 114.554 -0.009 0.000 2.882 164 T HA 0.370 4.716 4.350 -0.007 0.000 0.287 164 T C -0.334 174.417 174.700 0.085 0.000 1.014 164 T CA -0.634 61.463 62.100 -0.005 0.000 1.049 164 T CB 0.794 69.413 68.868 -0.414 0.000 1.001 164 T HN 0.507 nan 8.240 nan 0.000 0.525 165 E N 0.672 120.892 120.200 0.033 0.000 2.246 165 E HA 0.363 4.709 4.350 -0.007 0.000 0.266 165 E C -0.985 175.537 176.600 -0.130 0.000 0.880 165 E CA -0.900 55.341 56.400 -0.265 0.000 0.762 165 E CB 1.590 30.835 29.700 -0.759 0.000 1.180 165 E HN 0.710 nan 8.360 nan 0.000 0.416 166 K N 3.325 123.631 120.400 -0.157 0.000 2.118 166 K HA 0.301 4.617 4.320 -0.007 0.000 0.267 166 K C -0.809 175.637 176.600 -0.257 0.000 0.991 166 K CA -0.628 55.583 56.287 -0.126 0.000 0.916 166 K CB 0.818 33.274 32.500 -0.074 0.000 1.041 166 K HN 0.244 nan 8.250 nan 0.000 0.455 167 K N 1.503 121.651 120.400 -0.420 0.000 2.318 167 K HA 0.415 4.731 4.320 -0.007 0.000 0.249 167 K C -0.923 175.457 176.600 -0.366 0.000 0.942 167 K CA -0.794 55.151 56.287 -0.571 0.000 0.808 167 K CB 2.008 33.770 32.500 -1.230 0.000 1.189 167 K HN 0.776 nan 8.250 nan 0.000 0.428 168 A N 1.964 124.688 122.820 -0.160 0.000 2.407 168 A HA 0.103 4.419 4.320 -0.007 0.000 0.248 168 A C -0.296 177.406 177.584 0.197 0.000 1.082 168 A CA -0.464 51.602 52.037 0.047 0.000 0.785 168 A CB 0.139 19.175 19.000 0.060 0.000 1.020 168 A HN 0.715 nan 8.150 nan 0.000 0.489 169 W N 2.054 123.451 121.300 0.162 0.000 2.417 169 W HA 0.322 4.978 4.660 -0.006 0.000 0.332 169 W C 0.971 177.650 176.519 0.266 0.000 1.413 169 W CA 1.819 59.350 57.345 0.311 0.000 1.299 169 W CB 0.418 30.019 29.460 0.236 0.000 1.304 169 W HN 1.362 nan 8.180 nan 0.000 0.565 170 G N 2.954 111.741 108.800 -0.022 0.000 2.213 170 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.226 170 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.226 170 G C 0.365 175.320 174.900 0.093 0.000 0.992 170 G CA 0.088 45.186 45.100 -0.003 0.000 0.632 170 G HN 0.526 nan 8.290 nan 0.000 0.511 171 S N -0.097 115.731 115.700 0.213 0.000 2.606 171 S HA 0.530 4.996 4.470 -0.007 0.000 0.257 171 S C 0.883 175.623 174.600 0.234 0.000 1.327 171 S CA 0.532 58.836 58.200 0.173 0.000 0.984 171 S CB 1.309 64.553 63.200 0.073 0.000 0.941 171 S HN 1.091 nan 8.310 nan 0.000 0.576 172 S N 0.341 116.148 115.700 0.178 0.000 2.564 172 S HA 0.107 4.573 4.470 -0.007 0.000 0.278 172 S C 1.291 176.047 174.600 0.260 0.000 1.333 172 S CA -0.427 57.894 58.200 0.202 0.000 1.048 172 S CB 0.495 63.832 63.200 0.229 0.000 0.900 172 S HN 0.664 nan 8.310 nan 0.000 0.505 173 V N 3.621 123.611 119.914 0.127 0.000 2.809 173 V HA 0.154 4.269 4.120 -0.007 0.000 0.256 173 V C 0.448 176.513 176.094 -0.048 0.000 1.080 173 V CA 0.447 62.787 62.300 0.066 0.000 1.102 173 V CB -1.530 30.149 31.823 -0.239 0.000 0.705 173 V HN 0.788 nan 8.190 nan 0.000 0.475 174 Y N 1.793 122.144 120.300 0.084 0.000 2.610 174 Y HA 0.501 5.047 4.550 -0.007 0.000 0.332 174 Y C 1.112 177.044 175.900 0.053 0.000 1.201 174 Y CA 0.126 58.263 58.100 0.062 0.000 1.465 174 Y CB 0.100 38.588 38.460 0.047 0.000 1.283 174 Y HN 0.308 nan 8.280 nan 0.000 0.563 175 A N 3.971 126.912 122.820 0.201 0.000 2.450 175 A HA 0.133 4.449 4.320 -0.007 0.000 0.255 175 A C -0.024 177.666 177.584 0.176 0.000 1.096 175 A CA -0.858 51.271 52.037 0.153 0.000 0.778 175 A CB -0.063 19.046 19.000 0.183 0.000 1.031 175 A HN 0.720 nan 8.150 nan 0.000 0.494 176 D N 2.721 123.207 120.400 0.144 0.000 2.363 176 D HA 0.245 4.881 4.640 -0.007 0.000 0.240 176 D C -2.086 174.376 176.300 0.270 0.000 1.236 176 D CA -0.743 53.362 54.000 0.175 0.000 0.927 176 D CB 0.047 40.923 40.800 0.127 0.000 1.150 176 D HN 0.387 nan 8.370 nan 0.000 0.458 177 P HA 0.042 nan 4.420 nan 0.000 0.264 177 P C 0.680 178.035 177.300 0.092 0.000 1.193 177 P CA 0.327 63.502 63.100 0.124 0.000 0.763 177 P CB 0.710 32.454 31.700 0.074 0.000 0.810 178 G N 1.658 110.448 108.800 -0.016 0.000 2.194 178 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.236 178 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.236 178 G C -0.384 174.274 174.900 -0.404 0.000 0.987 178 G CA -0.255 44.703 45.100 -0.237 0.000 0.635 178 G HN 0.515 nan 8.290 nan 0.000 0.520 179 Y N 0.140 120.461 120.300 0.036 0.000 2.650 179 Y HA 0.682 5.228 4.550 -0.007 0.000 0.331 179 Y C 0.130 176.067 175.900 0.062 0.000 1.082 179 Y CA -0.778 57.348 58.100 0.044 0.000 1.171 179 Y CB 1.393 39.877 38.460 0.040 0.000 1.326 179 Y HN 0.118 nan 8.280 nan 0.000 0.513 180 D N -0.686 119.866 120.400 0.252 0.000 2.350 180 D HA 0.288 4.924 4.640 -0.007 0.000 0.245 180 D C 0.254 176.650 176.300 0.161 0.000 1.036 180 D CA -0.415 53.696 54.000 0.185 0.000 0.848 180 D CB 1.008 41.915 40.800 0.179 0.000 1.307 180 D HN 0.398 nan 8.370 nan 0.000 0.469 181 N N 0.788 119.573 118.700 0.141 0.000 2.364 181 N HA -0.107 4.628 4.740 -0.007 0.000 0.183 181 N C 1.037 176.597 175.510 0.083 0.000 1.022 181 N CA 0.608 53.718 53.050 0.100 0.000 0.883 181 N CB 0.072 38.616 38.487 0.095 0.000 0.965 181 N HN 0.250 nan 8.380 nan 0.000 0.438 182 S N 0.119 115.895 115.700 0.127 0.000 2.527 182 S HA 0.183 4.648 4.470 -0.007 0.000 0.222 182 S C 1.193 175.801 174.600 0.013 0.000 0.985 182 S CA 0.223 58.502 58.200 0.133 0.000 0.921 182 S CB 0.303 63.635 63.200 0.220 0.000 0.772 182 S HN 0.248 nan 8.310 nan 0.000 0.529 183 L N 1.616 122.871 121.223 0.053 0.000 3.209 183 L HA 0.372 4.708 4.340 -0.007 0.000 0.279 183 L C -0.899 176.013 176.870 0.071 0.000 1.301 183 L CA -0.190 54.730 54.840 0.133 0.000 1.004 183 L CB 0.799 43.017 42.059 0.265 0.000 1.402 183 L HN -0.010 nan 8.230 nan 0.000 0.577 184 V N 0.454 120.237 119.914 -0.218 0.000 2.398 184 V HA 0.447 4.563 4.120 -0.007 0.000 0.286 184 V C -0.454 175.453 176.094 -0.311 0.000 1.026 184 V CA -0.231 61.997 62.300 -0.119 0.000 0.868 184 V CB 1.502 33.309 31.823 -0.027 0.000 0.982 184 V HN 0.059 nan 8.190 nan 0.000 0.443 185 F N 3.775 123.743 119.950 0.030 0.000 2.551 185 F HA 0.588 5.111 4.527 -0.008 0.000 0.316 185 F C 0.225 176.065 175.800 0.066 0.000 1.089 185 F CA -0.714 57.378 58.000 0.154 0.000 0.915 185 F CB 1.793 40.859 39.000 0.111 0.000 1.186 185 F HN 0.325 nan 8.300 nan 0.000 0.456 186 F N 0.494 120.624 119.950 0.301 0.000 2.717 186 F HA 0.343 4.866 4.527 -0.008 0.000 0.297 186 F C 1.718 177.790 175.800 0.453 0.000 1.113 186 F CA 0.427 58.612 58.000 0.308 0.000 1.319 186 F CB 0.463 39.548 39.000 0.142 0.000 1.097 186 F HN 0.699 nan 8.300 nan 0.000 0.595 187 G N -0.109 109.035 108.800 0.573 0.000 2.201 187 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.212 187 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.212 187 G C 0.784 175.880 174.900 0.326 0.000 0.994 187 G CA -0.375 44.958 45.100 0.388 0.000 0.644 187 G HN 0.656 nan 8.290 nan 0.000 0.508 188 G N 0.780 109.855 108.800 0.458 0.000 2.321 188 G HA2 0.505 4.460 3.960 -0.007 0.000 0.237 188 G HA3 0.505 4.460 3.960 -0.007 0.000 0.237 188 G C 0.068 175.022 174.900 0.090 0.000 1.282 188 G CA 1.158 46.424 45.100 0.277 0.000 0.886 188 G HN 1.034 nan 8.290 nan 0.000 0.528 189 D N 0.325 120.717 120.400 -0.013 0.000 2.752 189 D HA 0.229 4.865 4.640 -0.007 0.000 0.313 189 D C 1.223 177.471 176.300 -0.086 0.000 1.225 189 D CA -0.921 53.046 54.000 -0.056 0.000 0.976 189 D CB 0.376 41.222 40.800 0.077 0.000 1.443 189 D HN 0.174 nan 8.370 nan 0.000 0.515 190 L N -0.227 120.969 121.223 -0.045 0.000 2.156 190 L HA 0.044 4.380 4.340 -0.007 0.000 0.208 190 L C 2.413 179.287 176.870 0.007 0.000 1.095 190 L CA 1.401 56.223 54.840 -0.030 0.000 0.770 190 L CB -0.654 41.409 42.059 0.007 0.000 0.914 190 L HN 0.613 nan 8.230 nan 0.000 0.439 191 A N 0.736 123.562 122.820 0.011 0.000 1.902 191 A HA -0.133 4.182 4.320 -0.007 0.000 0.217 191 A C 2.415 180.015 177.584 0.027 0.000 1.181 191 A CA 1.794 53.835 52.037 0.007 0.000 0.623 191 A CB -1.202 17.790 19.000 -0.013 0.000 0.818 191 A HN 0.426 nan 8.150 nan 0.000 0.443 192 G N 0.084 108.899 108.800 0.025 0.000 2.421 192 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.216 192 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.216 192 G C 1.529 176.583 174.900 0.256 0.000 1.171 192 G CA 1.130 46.320 45.100 0.151 0.000 0.775 192 G HN 0.484 nan 8.290 nan 0.000 0.543 193 I N 0.848 121.550 120.570 0.220 0.000 2.208 193 I HA -0.173 3.992 4.170 -0.007 0.000 0.245 193 I C 2.468 178.670 176.117 0.141 0.000 1.097 193 I CA 1.519 62.973 61.300 0.256 0.000 1.363 193 I CB -0.258 37.789 38.000 0.077 0.000 1.051 193 I HN 0.126 nan 8.210 nan 0.000 0.413 194 D N 0.900 121.339 120.400 0.066 0.000 2.097 194 D HA -0.219 4.417 4.640 -0.007 0.000 0.195 194 D C 2.197 178.505 176.300 0.014 0.000 0.989 194 D CA 1.564 55.579 54.000 0.024 0.000 0.827 194 D CB -0.047 40.756 40.800 0.006 0.000 0.966 194 D HN 0.352 nan 8.370 nan 0.000 0.456 195 Q N -0.863 118.946 119.800 0.015 0.000 2.291 195 Q HA -0.034 4.301 4.340 -0.007 0.000 0.205 195 Q C 1.037 176.960 176.000 -0.129 0.000 0.970 195 Q CA 0.717 56.494 55.803 -0.043 0.000 0.876 195 Q CB 0.256 28.988 28.738 -0.010 0.000 0.935 195 Q HN 0.084 nan 8.270 nan 0.000 0.455 196 K N 0.141 120.485 120.400 -0.093 0.000 2.437 196 K HA 0.088 4.403 4.320 -0.007 0.000 0.205 196 K C 0.996 177.666 176.600 0.115 0.000 1.026 196 K CA -0.051 56.173 56.287 -0.104 0.000 1.153 196 K CB 0.551 32.935 32.500 -0.194 0.000 0.863 196 K HN 0.100 nan 8.250 nan 0.000 0.502 197 L N 0.587 121.844 121.223 0.057 0.000 2.131 197 L HA -0.052 4.283 4.340 -0.007 0.000 0.210 197 L C 2.108 178.991 176.870 0.022 0.000 1.092 197 L CA 1.675 56.538 54.840 0.038 0.000 0.759 197 L CB -0.990 41.069 42.059 -0.000 0.000 0.903 197 L HN 0.281 nan 8.230 nan 0.000 0.435 198 G N -1.993 106.822 108.800 0.024 0.000 2.422 198 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.218 198 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.218 198 G C 1.625 176.559 174.900 0.057 0.000 1.146 198 G CA 0.826 45.939 45.100 0.021 0.000 0.769 198 G HN 0.430 nan 8.290 nan 0.000 0.547 199 Y N 1.456 121.760 120.300 0.007 0.000 2.145 199 Y HA -0.082 4.463 4.550 -0.008 0.000 0.286 199 Y C 2.531 178.429 175.900 -0.004 0.000 1.145 199 Y CA 1.402 59.539 58.100 0.061 0.000 1.148 199 Y CB -0.267 38.321 38.460 0.214 0.000 0.981 199 Y HN 0.200 nan 8.280 nan 0.000 0.507 200 I N 0.236 120.694 120.570 -0.187 0.000 2.163 200 I HA -0.291 3.875 4.170 -0.007 0.000 0.240 200 I C 2.097 178.050 176.117 -0.273 0.000 1.081 200 I CA 1.841 62.901 61.300 -0.400 0.000 1.353 200 I CB -0.431 37.403 38.000 -0.278 0.000 1.054 200 I HN 0.088 nan 8.210 nan 0.000 0.407 201 K N 0.295 120.609 120.400 -0.142 0.000 2.418 201 K HA 0.012 4.327 4.320 -0.007 0.000 0.195 201 K C 1.648 178.199 176.600 -0.081 0.000 1.035 201 K CA 0.645 56.876 56.287 -0.093 0.000 1.003 201 K CB 0.260 32.725 32.500 -0.058 0.000 0.793 201 K HN 0.312 nan 8.250 nan 0.000 0.494 202 K N -1.067 119.277 120.400 -0.092 0.000 2.494 202 K HA 0.105 4.420 4.320 -0.007 0.000 0.201 202 K C 1.846 178.401 176.600 -0.075 0.000 1.338 202 K CA 0.386 56.636 56.287 -0.062 0.000 0.935 202 K CB 0.386 32.867 32.500 -0.030 0.000 1.514 202 K HN -0.145 nan 8.250 nan 0.000 0.490 203 T N 2.468 116.965 114.554 -0.096 0.000 2.788 203 T HA -0.040 4.306 4.350 -0.007 0.000 0.268 203 T C 1.810 176.409 174.700 -0.168 0.000 1.044 203 T CA 1.137 63.187 62.100 -0.083 0.000 1.139 203 T CB -0.007 68.867 68.868 0.010 0.000 0.867 203 T HN 0.039 nan 8.240 nan 0.000 0.454 204 L N -0.860 120.174 121.223 -0.315 0.000 2.265 204 L HA 0.362 4.698 4.340 -0.007 0.000 0.195 204 L C 2.242 179.033 176.870 -0.132 0.000 1.083 204 L CA 0.835 55.525 54.840 -0.249 0.000 0.798 204 L CB -0.240 41.584 42.059 -0.392 0.000 0.989 204 L HN 0.495 nan 8.230 nan 0.000 0.472 205 G N -0.229 108.488 108.800 -0.138 0.000 2.192 205 G HA2 -0.167 3.788 3.960 -0.007 0.000 0.193 205 G HA3 -0.167 3.788 3.960 -0.007 0.000 0.193 205 G C 0.364 175.240 174.900 -0.040 0.000 0.999 205 G CA -0.154 44.906 45.100 -0.068 0.000 0.659 205 G HN 0.476 nan 8.290 nan 0.000 0.503 206 A N 0.571 123.355 122.820 -0.060 0.000 2.511 206 A HA 0.554 4.870 4.320 -0.007 0.000 0.242 206 A C 1.012 178.608 177.584 0.020 0.000 1.069 206 A CA 1.041 53.081 52.037 0.005 0.000 0.763 206 A CB -0.123 18.889 19.000 0.019 0.000 1.001 206 A HN 1.184 nan 8.150 nan 0.000 0.498 207 N N 1.159 119.910 118.700 0.085 0.000 2.184 207 N HA 0.302 5.038 4.740 -0.007 0.000 0.206 207 N C -0.570 175.058 175.510 0.197 0.000 1.151 207 N CA -0.272 52.848 53.050 0.117 0.000 0.878 207 N CB 0.292 38.874 38.487 0.158 0.000 1.014 207 N HN 0.520 nan 8.380 nan 0.000 0.512 208 I N 1.190 121.877 120.570 0.196 0.000 2.499 208 I HA 0.331 4.496 4.170 -0.007 0.000 0.288 208 I C -1.321 174.910 176.117 0.191 0.000 1.048 208 I CA -1.026 60.417 61.300 0.237 0.000 1.062 208 I CB 2.040 40.220 38.000 0.301 0.000 1.238 208 I HN -0.064 nan 8.210 nan 0.000 0.426 209 L N 6.818 128.131 121.223 0.149 0.000 2.322 209 L HA 0.436 4.772 4.340 -0.007 0.000 0.281 209 L C -0.852 176.104 176.870 0.143 0.000 1.014 209 L CA -0.544 54.364 54.840 0.115 0.000 0.815 209 L CB 1.176 43.248 42.059 0.022 0.000 1.247 209 L HN 0.386 nan 8.230 nan 0.000 0.421 210 Y N 4.464 124.753 120.300 -0.018 0.000 2.331 210 Y HA 0.740 5.285 4.550 -0.008 0.000 0.334 210 Y C -1.599 174.225 175.900 -0.127 0.000 0.960 210 Y CA -1.614 56.451 58.100 -0.058 0.000 1.130 210 Y CB 1.048 39.487 38.460 -0.034 0.000 1.164 210 Y HN 0.431 nan 8.280 nan 0.000 0.458 211 L N 5.702 126.741 121.223 -0.307 0.000 2.334 211 L HA 0.508 4.844 4.340 -0.007 0.000 0.276 211 L C -0.096 176.413 176.870 -0.602 0.000 1.014 211 L CA -1.061 53.461 54.840 -0.531 0.000 0.815 211 L CB 1.791 43.630 42.059 -0.366 0.000 1.268 211 L HN 0.652 nan 8.230 nan 0.000 0.428 212 N N 1.707 120.002 118.700 -0.676 0.000 2.326 212 N HA 0.178 4.914 4.740 -0.007 0.000 0.239 212 N C -2.501 172.691 175.510 -0.530 0.000 1.301 212 N CA -0.788 51.915 53.050 -0.579 0.000 0.909 212 N CB 0.084 38.177 38.487 -0.656 0.000 1.156 212 N HN 0.374 nan 8.380 nan 0.000 0.462 213 P HA -0.110 nan 4.420 nan 0.000 0.261 213 P C -0.030 177.040 177.300 -0.383 0.000 1.158 213 P CA 0.858 63.622 63.100 -0.561 0.000 0.758 213 P CB 0.141 31.426 31.700 -0.691 0.000 0.763 214 I N -1.765 118.516 120.570 -0.482 0.000 4.338 214 I HA 0.299 4.465 4.170 -0.007 0.000 0.329 214 I C -0.281 175.738 176.117 -0.163 0.000 1.378 214 I CA -0.224 60.989 61.300 -0.145 0.000 1.170 214 I CB 0.110 37.991 38.000 -0.197 0.000 1.206 214 I HN -0.088 nan 8.210 nan 0.000 0.432 215 F N 2.342 122.239 119.950 -0.088 0.000 2.380 215 F HA 0.402 4.924 4.527 -0.008 0.000 0.325 215 F C 1.056 176.735 175.800 -0.202 0.000 1.136 215 F CA -1.197 56.732 58.000 -0.118 0.000 1.171 215 F CB 0.352 39.290 39.000 -0.104 0.000 1.230 215 F HN -0.101 nan 8.300 nan 0.000 0.554 216 K N 1.302 121.715 120.400 0.022 0.000 2.504 216 K HA 0.366 4.681 4.320 -0.007 0.000 0.278 216 K C -0.804 175.696 176.600 -0.166 0.000 1.025 216 K CA 0.365 56.578 56.287 -0.122 0.000 1.093 216 K CB -0.183 32.245 32.500 -0.119 0.000 0.873 216 K HN 0.809 nan 8.250 nan 0.000 0.483 217 A N 5.402 128.099 122.820 -0.204 0.000 2.594 217 A HA 0.361 4.677 4.320 -0.007 0.000 0.296 217 A C -2.466 174.996 177.584 -0.205 0.000 1.056 217 A CA -1.102 50.817 52.037 -0.197 0.000 0.693 217 A CB 1.462 20.342 19.000 -0.200 0.000 1.278 217 A HN 0.585 nan 8.150 nan 0.000 0.408 218 P HA -0.017 nan 4.420 nan 0.000 0.222 218 P C 0.969 178.288 177.300 0.033 0.000 1.153 218 P CA 1.709 64.725 63.100 -0.141 0.000 0.798 218 P CB -0.170 31.340 31.700 -0.317 0.000 0.796 219 T N -2.724 111.725 114.554 -0.175 0.000 2.771 219 T HA 0.179 4.524 4.350 -0.007 0.000 0.290 219 T C 1.238 175.876 174.700 -0.104 0.000 1.005 219 T CA -0.252 61.747 62.100 -0.169 0.000 0.944 219 T CB 0.141 68.674 68.868 -0.559 0.000 1.147 219 T HN -0.028 nan 8.240 nan 0.000 0.534 220 N N 0.373 118.899 118.700 -0.290 0.000 2.109 220 N HA -0.138 4.598 4.740 -0.007 0.000 0.188 220 N C 2.093 177.582 175.510 -0.035 0.000 1.034 220 N CA 1.153 54.048 53.050 -0.258 0.000 0.846 220 N CB -0.293 38.119 38.487 -0.125 0.000 1.010 220 N HN 0.764 nan 8.380 nan 0.000 0.425 221 H N 0.783 119.929 119.070 0.128 0.000 2.395 221 H HA 0.135 4.686 4.556 -0.007 0.000 0.299 221 H C 0.114 175.337 175.328 -0.175 0.000 1.070 221 H CA 0.933 57.005 56.048 0.039 0.000 1.356 221 H CB 0.057 30.082 29.762 0.439 0.000 1.401 221 H HN 0.028 nan 8.280 nan 0.000 0.524 222 K N -0.430 119.720 120.400 -0.416 0.000 3.218 222 K HA -0.208 4.107 4.320 -0.007 0.000 0.276 222 K C -0.490 176.001 176.600 -0.182 0.000 1.173 222 K CA 0.714 56.823 56.287 -0.296 0.000 0.812 222 K CB -2.159 30.172 32.500 -0.281 0.000 1.275 222 K HN 0.380 nan 8.250 nan 0.000 0.504 223 Y N 1.064 121.533 120.300 0.283 0.000 2.490 223 Y HA -0.022 4.524 4.550 -0.007 0.000 0.281 223 Y C 1.263 177.291 175.900 0.215 0.000 1.174 223 Y CA 0.534 58.782 58.100 0.247 0.000 1.295 223 Y CB 0.387 39.006 38.460 0.265 0.000 1.062 223 Y HN 0.210 nan 8.280 nan 0.000 0.522 224 D N -0.276 120.263 120.400 0.230 0.000 2.973 224 D HA 0.046 4.681 4.640 -0.007 0.000 0.263 224 D C -0.321 175.994 176.300 0.025 0.000 1.266 224 D CA -0.238 53.858 54.000 0.159 0.000 0.975 224 D CB -0.354 40.511 40.800 0.109 0.000 1.032 224 D HN -0.091 nan 8.370 nan 0.000 0.510 225 T N 0.846 115.390 114.554 -0.018 0.000 2.891 225 T HA -0.098 4.248 4.350 -0.007 0.000 0.296 225 T C 1.006 175.626 174.700 -0.133 0.000 1.025 225 T CA 0.408 62.387 62.100 -0.203 0.000 1.149 225 T CB 1.671 70.180 68.868 -0.599 0.000 1.007 225 T HN 0.434 nan 8.240 nan 0.000 0.528 226 Q N 1.178 120.857 119.800 -0.202 0.000 2.402 226 Q HA 0.085 4.420 4.340 -0.007 0.000 0.231 226 Q C -0.305 175.343 176.000 -0.587 0.000 0.888 226 Q CA 0.221 55.880 55.803 -0.241 0.000 0.938 226 Q CB 0.774 29.435 28.738 -0.127 0.000 1.086 226 Q HN 0.637 nan 8.270 nan 0.000 0.543 227 D N -0.941 119.185 120.400 -0.456 0.000 2.333 227 D HA 0.076 4.712 4.640 -0.007 0.000 0.225 227 D C -0.691 175.444 176.300 -0.274 0.000 1.345 227 D CA -0.357 53.378 54.000 -0.441 0.000 0.971 227 D CB 0.118 40.720 40.800 -0.331 0.000 1.451 227 D HN 0.074 nan 8.370 nan 0.000 0.561 228 Y N 1.783 121.976 120.300 -0.179 0.000 2.403 228 Y HA -0.088 4.457 4.550 -0.008 0.000 0.291 228 Y C 2.112 177.706 175.900 -0.509 0.000 1.143 228 Y CA 0.759 58.648 58.100 -0.353 0.000 1.257 228 Y CB 0.032 38.395 38.460 -0.161 0.000 0.984 228 Y HN 0.407 nan 8.280 nan 0.000 0.550 229 M N -0.732 118.826 119.600 -0.070 0.000 2.561 229 M HA 0.279 4.755 4.480 -0.007 0.000 0.238 229 M C 0.418 176.734 176.300 0.028 0.000 1.131 229 M CA 0.090 55.379 55.300 -0.019 0.000 1.046 229 M CB -0.850 31.746 32.600 -0.006 0.000 1.532 229 M HN 0.063 nan 8.290 nan 0.000 0.497 230 A N 0.645 123.476 122.820 0.019 0.000 2.356 230 A HA 0.632 4.947 4.320 -0.007 0.000 0.310 230 A C -0.238 177.455 177.584 0.182 0.000 1.075 230 A CA -0.635 51.458 52.037 0.092 0.000 0.746 230 A CB 1.375 20.390 19.000 0.026 0.000 1.221 230 A HN -0.011 nan 8.150 nan 0.000 0.443 231 V N 2.765 122.823 119.914 0.240 0.000 2.740 231 V HA 0.008 4.124 4.120 -0.007 0.000 0.303 231 V C 0.800 176.945 176.094 0.085 0.000 1.054 231 V CA -0.098 62.348 62.300 0.243 0.000 1.106 231 V CB 0.937 32.897 31.823 0.228 0.000 0.957 231 V HN 0.935 nan 8.190 nan 0.000 0.486 232 D N 7.235 127.620 120.400 -0.024 0.000 2.458 232 D HA 0.035 4.671 4.640 -0.007 0.000 0.243 232 D C -1.234 174.973 176.300 -0.155 0.000 1.146 232 D CA -1.243 52.635 54.000 -0.203 0.000 0.877 232 D CB 1.771 42.262 40.800 -0.515 0.000 1.176 232 D HN 0.309 nan 8.370 nan 0.000 0.461 233 P HA -0.192 nan 4.420 nan 0.000 0.218 233 P C 0.975 178.245 177.300 -0.051 0.000 1.146 233 P CA 1.030 64.089 63.100 -0.068 0.000 0.813 233 P CB 0.132 31.781 31.700 -0.086 0.000 0.778 234 A N -0.797 121.941 122.820 -0.137 0.000 2.015 234 A HA -0.087 4.229 4.320 -0.007 0.000 0.219 234 A C 2.029 179.756 177.584 0.239 0.000 1.163 234 A CA 1.008 53.022 52.037 -0.039 0.000 0.646 234 A CB -1.521 17.381 19.000 -0.163 0.000 0.806 234 A HN 0.226 nan 8.150 nan 0.000 0.448 235 F N -1.461 118.496 119.950 0.012 0.000 2.746 235 F HA 0.370 4.893 4.527 -0.007 0.000 0.297 235 F C 1.565 177.369 175.800 0.007 0.000 1.113 235 F CA 0.007 58.011 58.000 0.007 0.000 1.367 235 F CB 0.419 39.406 39.000 -0.021 0.000 1.111 235 F HN 0.499 nan 8.300 nan 0.000 0.590 236 G N 0.868 109.777 108.800 0.181 0.000 2.236 236 G HA2 -0.050 3.905 3.960 -0.007 0.000 0.231 236 G HA3 -0.050 3.905 3.960 -0.007 0.000 0.231 236 G C -2.029 172.928 174.900 0.095 0.000 1.334 236 G CA -0.286 44.881 45.100 0.113 0.000 1.137 236 G HN 0.116 nan 8.290 nan 0.000 0.482 237 D N -0.832 119.627 120.400 0.098 0.000 2.714 237 D HA 0.410 5.046 4.640 -0.007 0.000 0.278 237 D C 0.603 176.995 176.300 0.152 0.000 1.102 237 D CA -0.632 53.431 54.000 0.105 0.000 1.108 237 D CB 0.631 41.476 40.800 0.075 0.000 1.444 237 D HN 0.193 nan 8.370 nan 0.000 0.568 238 N N -0.446 118.364 118.700 0.182 0.000 2.289 238 N HA -0.154 4.581 4.740 -0.007 0.000 0.184 238 N C 1.802 177.458 175.510 0.243 0.000 1.016 238 N CA 1.875 55.096 53.050 0.285 0.000 0.872 238 N CB -0.156 38.531 38.487 0.334 0.000 0.973 238 N HN 0.510 nan 8.380 nan 0.000 0.433 239 S N -1.130 114.651 115.700 0.134 0.000 2.387 239 S HA -0.057 4.409 4.470 -0.007 0.000 0.226 239 S C 1.873 176.517 174.600 0.073 0.000 1.026 239 S CA 1.176 59.420 58.200 0.074 0.000 0.972 239 S CB -0.792 62.431 63.200 0.039 0.000 0.814 239 S HN 0.181 nan 8.310 nan 0.000 0.477 240 T N 2.779 117.384 114.554 0.084 0.000 2.833 240 T HA 0.065 4.410 4.350 -0.007 0.000 0.269 240 T C 1.644 176.391 174.700 0.079 0.000 1.054 240 T CA 1.197 63.338 62.100 0.068 0.000 1.135 240 T CB -0.474 68.438 68.868 0.073 0.000 0.869 240 T HN 0.303 nan 8.240 nan 0.000 0.466 241 L N 0.589 121.894 121.223 0.136 0.000 2.027 241 L HA -0.137 4.199 4.340 -0.007 0.000 0.206 241 L C 2.763 179.715 176.870 0.136 0.000 1.074 241 L CA 1.528 56.465 54.840 0.161 0.000 0.745 241 L CB -0.387 41.847 42.059 0.290 0.000 0.898 241 L HN 0.327 nan 8.230 nan 0.000 0.433 242 Q N -0.980 118.905 119.800 0.140 0.000 2.096 242 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 242 Q C 1.954 177.948 176.000 -0.010 0.000 0.982 242 Q CA 2.315 58.140 55.803 0.037 0.000 0.850 242 Q CB -0.288 28.417 28.738 -0.054 0.000 0.901 242 Q HN 0.511 nan 8.270 nan 0.000 0.422 243 T N 1.550 116.103 114.554 -0.002 0.000 2.708 243 T HA -0.148 4.197 4.350 -0.007 0.000 0.266 243 T C 1.750 176.430 174.700 -0.034 0.000 1.037 243 T CA 1.127 63.216 62.100 -0.019 0.000 1.146 243 T CB -0.317 68.547 68.868 -0.008 0.000 0.865 243 T HN 0.140 nan 8.240 nan 0.000 0.435 244 L N 1.253 122.463 121.223 -0.023 0.000 2.012 244 L HA -0.009 4.326 4.340 -0.007 0.000 0.210 244 L C 2.162 178.973 176.870 -0.099 0.000 1.073 244 L CA 1.572 56.385 54.840 -0.044 0.000 0.748 244 L CB -0.805 41.236 42.059 -0.030 0.000 0.891 244 L HN 0.284 nan 8.230 nan 0.000 0.431 245 I N -0.253 120.246 120.570 -0.119 0.000 2.208 245 I HA -0.333 3.832 4.170 -0.007 0.000 0.245 245 I C 2.254 178.160 176.117 -0.352 0.000 1.097 245 I CA 1.777 62.914 61.300 -0.272 0.000 1.363 245 I CB -0.463 37.414 38.000 -0.206 0.000 1.051 245 I HN 0.442 nan 8.210 nan 0.000 0.413 246 N N 0.720 119.316 118.700 -0.173 0.000 2.188 246 N HA -0.189 4.547 4.740 -0.007 0.000 0.184 246 N C 1.408 176.872 175.510 -0.077 0.000 1.018 246 N CA 1.323 54.313 53.050 -0.100 0.000 0.858 246 N CB 0.062 38.516 38.487 -0.054 0.000 0.989 246 N HN 0.185 nan 8.380 nan 0.000 0.426 247 D N -0.170 120.182 120.400 -0.081 0.000 2.183 247 D HA -0.030 4.606 4.640 -0.007 0.000 0.203 247 D C 1.823 178.080 176.300 -0.072 0.000 0.969 247 D CA 0.553 54.516 54.000 -0.061 0.000 0.842 247 D CB -0.018 40.753 40.800 -0.049 0.000 0.957 247 D HN 0.407 nan 8.370 nan 0.000 0.484 248 I N 0.160 120.663 120.570 -0.113 0.000 2.233 248 I HA -0.219 3.946 4.170 -0.007 0.000 0.243 248 I C 2.050 178.120 176.117 -0.077 0.000 1.093 248 I CA 1.064 62.296 61.300 -0.113 0.000 1.380 248 I CB -0.258 37.642 38.000 -0.166 0.000 1.067 248 I HN 0.116 nan 8.210 nan 0.000 0.413 249 H N -0.605 118.357 119.070 -0.180 0.000 2.491 249 H HA -0.018 4.533 4.556 -0.008 0.000 0.290 249 H C 1.572 176.785 175.328 -0.192 0.000 1.050 249 H CA 0.010 55.914 56.048 -0.240 0.000 1.309 249 H CB 0.181 29.822 29.762 -0.202 0.000 1.392 249 H HN 0.181 nan 8.280 nan 0.000 0.554 250 S N 0.737 116.431 115.700 -0.011 0.000 2.568 250 S HA -0.040 4.425 4.470 -0.007 0.000 0.282 250 S C 1.434 175.999 174.600 -0.058 0.000 1.338 250 S CA 0.213 58.390 58.200 -0.038 0.000 1.045 250 S CB 0.705 63.884 63.200 -0.035 0.000 0.873 250 S HN 0.482 nan 8.310 nan 0.000 0.516 251 T N 1.291 115.811 114.554 -0.056 0.000 3.085 251 T HA 0.431 4.776 4.350 -0.007 0.000 0.264 251 T C 1.175 175.850 174.700 -0.041 0.000 1.019 251 T CA 0.166 62.233 62.100 -0.055 0.000 0.910 251 T CB 0.176 69.009 68.868 -0.057 0.000 1.059 251 T HN 0.605 nan 8.240 nan 0.000 0.542 252 A N 2.827 125.624 122.820 -0.037 0.000 2.178 252 A HA 0.172 4.488 4.320 -0.007 0.000 0.211 252 A C 1.763 179.330 177.584 -0.030 0.000 1.157 252 A CA 0.650 52.668 52.037 -0.031 0.000 0.780 252 A CB -0.638 18.345 19.000 -0.029 0.000 0.828 252 A HN 0.828 nan 8.150 nan 0.000 0.476 253 N N -2.002 116.678 118.700 -0.033 0.000 2.235 253 N HA 0.438 5.173 4.740 -0.007 0.000 0.231 253 N C 0.507 175.998 175.510 -0.032 0.000 1.177 253 N CA 0.270 53.302 53.050 -0.031 0.000 0.874 253 N CB 0.741 39.209 38.487 -0.031 0.000 1.097 253 N HN 0.393 nan 8.380 nan 0.000 0.518 254 G N 0.766 109.546 108.800 -0.034 0.000 2.302 254 G HA2 0.013 3.968 3.960 -0.007 0.000 0.276 254 G HA3 0.013 3.968 3.960 -0.007 0.000 0.276 254 G C -3.199 171.678 174.900 -0.038 0.000 1.316 254 G CA -1.024 44.056 45.100 -0.034 0.000 0.988 254 G HN 0.015 nan 8.290 nan 0.000 0.479 255 P HA 0.284 nan 4.420 nan 0.000 0.270 255 P C -0.309 176.954 177.300 -0.062 0.000 1.223 255 P CA -0.243 62.837 63.100 -0.033 0.000 0.785 255 P CB 0.506 32.200 31.700 -0.010 0.000 0.923 256 K N 1.216 121.563 120.400 -0.087 0.000 2.451 256 K HA 0.301 4.616 4.320 -0.007 0.000 0.280 256 K C 0.266 176.707 176.600 -0.265 0.000 1.020 256 K CA 0.029 56.201 56.287 -0.193 0.000 1.008 256 K CB -0.204 32.151 32.500 -0.242 0.000 0.917 256 K HN 0.659 nan 8.250 nan 0.000 0.478 257 G N 2.649 111.259 108.800 -0.316 0.000 2.509 257 G HA2 0.494 4.450 3.960 -0.007 0.000 0.328 257 G HA3 0.494 4.450 3.960 -0.007 0.000 0.328 257 G C -1.672 172.893 174.900 -0.558 0.000 1.194 257 G CA -0.602 44.335 45.100 -0.273 0.000 0.967 257 G HN 0.565 nan 8.290 nan 0.000 0.488 258 Y N -1.042 119.189 120.300 -0.115 0.000 2.512 258 Y HA 0.539 5.085 4.550 -0.006 0.000 0.348 258 Y C -0.210 175.626 175.900 -0.108 0.000 0.990 258 Y CA -0.873 57.083 58.100 -0.240 0.000 1.033 258 Y CB 2.676 40.700 38.460 -0.726 0.000 1.259 258 Y HN 0.352 nan 8.280 nan 0.000 0.461 259 L N 4.833 126.084 121.223 0.048 0.000 2.325 259 L HA 0.624 4.959 4.340 -0.007 0.000 0.281 259 L C -1.371 175.514 176.870 0.025 0.000 1.004 259 L CA -0.601 54.243 54.840 0.007 0.000 0.823 259 L CB 0.964 42.971 42.059 -0.087 0.000 1.236 259 L HN 0.677 nan 8.230 nan 0.000 0.415 260 I N 5.624 126.232 120.570 0.062 0.000 2.406 260 I HA 0.373 4.539 4.170 -0.007 0.000 0.290 260 I C -0.443 175.690 176.117 0.028 0.000 0.999 260 I CA -0.561 60.770 61.300 0.052 0.000 1.124 260 I CB 1.989 40.061 38.000 0.120 0.000 1.289 260 I HN 0.466 nan 8.210 nan 0.000 0.441 261 L N 4.515 125.656 121.223 -0.137 0.000 2.334 261 L HA 0.455 4.791 4.340 -0.007 0.000 0.270 261 L C -0.141 176.814 176.870 0.141 0.000 1.018 261 L CA -0.781 53.978 54.840 -0.136 0.000 0.811 261 L CB 1.459 43.235 42.059 -0.472 0.000 1.271 261 L HN 0.493 nan 8.230 nan 0.000 0.443 262 D N 1.154 121.633 120.400 0.133 0.000 2.316 262 D HA 0.273 4.909 4.640 -0.007 0.000 0.245 262 D C -0.196 176.217 176.300 0.188 0.000 1.171 262 D CA -0.033 54.077 54.000 0.184 0.000 0.856 262 D CB 1.682 42.521 40.800 0.065 0.000 1.090 262 D HN 0.620 nan 8.370 nan 0.000 0.476 263 G N 2.699 111.542 108.800 0.073 0.000 2.377 263 G HA2 0.400 4.355 3.960 -0.007 0.000 0.316 263 G HA3 0.400 4.355 3.960 -0.007 0.000 0.316 263 G C -0.186 174.109 174.900 -1.008 0.000 1.115 263 G CA -0.508 44.182 45.100 -0.683 0.000 0.952 263 G HN 0.360 nan 8.290 nan 0.000 0.441 264 V N 3.972 123.549 119.914 -0.562 0.000 2.221 264 V HA 0.199 4.315 4.120 -0.007 0.000 0.258 264 V C 0.002 176.036 176.094 -0.099 0.000 1.179 264 V CA -0.435 61.721 62.300 -0.240 0.000 1.022 264 V CB -0.420 31.424 31.823 0.035 0.000 1.228 264 V HN 0.664 nan 8.190 nan 0.000 0.487 265 F N 0.872 120.857 119.950 0.059 0.000 2.695 265 F HA 0.196 4.719 4.527 -0.008 0.000 0.303 265 F C 1.944 177.830 175.800 0.143 0.000 1.091 265 F CA -0.381 57.665 58.000 0.076 0.000 1.300 265 F CB -0.484 38.553 39.000 0.062 0.000 1.071 265 F HN 0.456 nan 8.300 nan 0.000 0.578 266 N N 0.192 118.990 118.700 0.164 0.000 2.354 266 N HA -0.099 4.637 4.740 -0.007 0.000 0.179 266 N C 0.060 175.753 175.510 0.304 0.000 1.021 266 N CA 0.811 54.020 53.050 0.267 0.000 0.887 266 N CB 0.203 38.912 38.487 0.370 0.000 0.974 266 N HN 0.387 nan 8.380 nan 0.000 0.437 267 H N -2.546 116.724 119.070 0.333 0.000 2.948 267 H HA 0.265 4.816 4.556 -0.007 0.000 0.315 267 H C -0.987 174.534 175.328 0.322 0.000 1.360 267 H CA -0.679 55.549 56.048 0.300 0.000 1.125 267 H CB 1.046 30.965 29.762 0.262 0.000 1.844 267 H HN -0.017 nan 8.280 nan 0.000 0.529 268 T N -1.739 113.085 114.554 0.451 0.000 2.883 268 T HA 0.628 4.974 4.350 -0.007 0.000 0.284 268 T C 0.622 175.480 174.700 0.263 0.000 1.041 268 T CA -0.371 61.922 62.100 0.322 0.000 1.007 268 T CB 1.677 70.688 68.868 0.238 0.000 1.220 268 T HN 0.857 nan 8.240 nan 0.000 0.552 269 G N -0.069 108.837 108.800 0.176 0.000 2.562 269 G HA2 0.394 4.350 3.960 -0.007 0.000 0.275 269 G HA3 0.394 4.350 3.960 -0.007 0.000 0.275 269 G C 0.440 175.401 174.900 0.102 0.000 1.196 269 G CA -0.313 44.876 45.100 0.148 0.000 0.908 269 G HN 0.842 nan 8.290 nan 0.000 0.524 270 D N -1.541 118.941 120.400 0.136 0.000 2.347 270 D HA -0.118 4.518 4.640 -0.007 0.000 0.215 270 D C 1.968 178.471 176.300 0.338 0.000 0.976 270 D CA 0.974 55.030 54.000 0.092 0.000 0.884 270 D CB -0.108 40.781 40.800 0.149 0.000 0.915 270 D HN 0.304 nan 8.370 nan 0.000 0.526 271 S N -1.435 114.506 115.700 0.402 0.000 2.577 271 S HA 0.031 4.496 4.470 -0.007 0.000 0.219 271 S C 0.434 175.247 174.600 0.355 0.000 0.962 271 S CA -0.695 57.777 58.200 0.453 0.000 0.921 271 S CB -0.896 62.583 63.200 0.465 0.000 0.789 271 S HN 0.417 nan 8.310 nan 0.000 0.497 272 H N 3.410 122.567 119.070 0.146 0.000 2.764 272 H HA 0.224 4.775 4.556 -0.007 0.000 0.341 272 H C -1.340 173.920 175.328 -0.115 0.000 1.072 272 H CA -1.252 54.754 56.048 -0.070 0.000 1.444 272 H CB 1.024 30.708 29.762 -0.129 0.000 1.458 272 H HN -0.032 nan 8.280 nan 0.000 0.572 273 P HA -0.240 nan 4.420 nan 0.000 0.218 273 P C 0.874 178.054 177.300 -0.200 0.000 1.146 273 P CA 1.289 64.045 63.100 -0.574 0.000 0.813 273 P CB 0.091 31.041 31.700 -1.250 0.000 0.778 274 W N -1.501 119.732 121.300 -0.111 0.000 2.392 274 W HA -0.024 4.631 4.660 -0.007 0.000 0.279 274 W C 2.210 178.931 176.519 0.336 0.000 1.225 274 W CA 0.369 57.594 57.345 -0.201 0.000 1.233 274 W CB -1.559 27.856 29.460 -0.075 0.000 1.122 274 W HN -0.014 nan 8.180 nan 0.000 0.561 275 F N 0.175 120.303 119.950 0.297 0.000 2.536 275 F HA 0.076 4.598 4.527 -0.007 0.000 0.278 275 F C 0.492 176.391 175.800 0.166 0.000 0.945 275 F CA 0.886 58.928 58.000 0.069 0.000 1.244 275 F CB -0.368 38.489 39.000 -0.238 0.000 1.118 275 F HN -0.343 nan 8.300 nan 0.000 0.725 276 D N 1.380 121.981 120.400 0.335 0.000 2.803 276 D HA -0.268 4.367 4.640 -0.007 0.000 0.233 276 D C 1.064 177.421 176.300 0.096 0.000 1.182 276 D CA 0.756 54.926 54.000 0.284 0.000 0.726 276 D CB -0.712 40.291 40.800 0.338 0.000 0.987 276 D HN 0.473 nan 8.370 nan 0.000 0.412 277 K N -0.135 120.199 120.400 -0.110 0.000 2.211 277 K HA -0.144 4.172 4.320 -0.007 0.000 0.203 277 K C 1.041 177.251 176.600 -0.650 0.000 1.050 277 K CA 1.001 56.862 56.287 -0.710 0.000 0.945 277 K CB 0.006 31.866 32.500 -1.067 0.000 0.732 277 K HN 0.509 nan 8.250 nan 0.000 0.451 278 Y N -0.024 120.288 120.300 0.019 0.000 2.555 278 Y HA 0.194 4.739 4.550 -0.007 0.000 0.259 278 Y C -0.005 175.922 175.900 0.044 0.000 1.179 278 Y CA -0.605 57.505 58.100 0.017 0.000 1.230 278 Y CB 0.139 38.599 38.460 -0.000 0.000 1.146 278 Y HN 0.090 nan 8.280 nan 0.000 0.526 279 N N 1.742 120.545 118.700 0.172 0.000 2.696 279 N HA -0.240 4.496 4.740 -0.007 0.000 0.256 279 N C -0.126 175.438 175.510 0.090 0.000 1.031 279 N CA 0.574 53.719 53.050 0.159 0.000 0.730 279 N CB -1.154 37.409 38.487 0.127 0.000 0.894 279 N HN 0.379 nan 8.380 nan 0.000 0.544 280 N N -0.412 118.310 118.700 0.037 0.000 2.398 280 N HA 0.092 4.827 4.740 -0.007 0.000 0.188 280 N C -0.478 174.629 175.510 -0.672 0.000 1.122 280 N CA 0.687 53.542 53.050 -0.325 0.000 0.866 280 N CB 0.147 38.346 38.487 -0.479 0.000 0.970 280 N HN 0.347 nan 8.380 nan 0.000 0.462 281 F N -0.559 119.431 119.950 0.067 0.000 2.588 281 F HA 0.218 4.741 4.527 -0.008 0.000 0.314 281 F C 1.581 177.433 175.800 0.088 0.000 1.069 281 F CA -1.084 56.953 58.000 0.062 0.000 0.931 281 F CB 1.252 40.283 39.000 0.052 0.000 1.260 281 F HN -0.213 nan 8.300 nan 0.000 0.465 282 S N -0.711 115.143 115.700 0.258 0.000 2.419 282 S HA -0.082 4.383 4.470 -0.007 0.000 0.233 282 S C 0.785 175.513 174.600 0.214 0.000 1.016 282 S CA 0.595 58.906 58.200 0.184 0.000 0.974 282 S CB -0.857 62.428 63.200 0.140 0.000 0.786 282 S HN 0.615 nan 8.310 nan 0.000 0.492 283 S N 1.203 117.075 115.700 0.286 0.000 2.593 283 S HA 0.278 4.743 4.470 -0.007 0.000 0.269 283 S C -0.346 174.460 174.600 0.343 0.000 1.334 283 S CA -0.817 57.573 58.200 0.317 0.000 1.015 283 S CB 0.265 63.737 63.200 0.453 0.000 0.912 283 S HN 0.481 nan 8.310 nan 0.000 0.541 284 Q N 0.897 120.890 119.800 0.322 0.000 2.331 284 Q HA 0.460 4.796 4.340 -0.007 0.000 0.257 284 Q C 0.487 176.754 176.000 0.445 0.000 0.957 284 Q CA -0.484 55.494 55.803 0.292 0.000 0.923 284 Q CB 1.506 30.335 28.738 0.152 0.000 1.212 284 Q HN 0.882 nan 8.270 nan 0.000 0.443 285 G N 0.801 109.859 108.800 0.431 0.000 2.580 285 G HA2 0.333 4.288 3.960 -0.007 0.000 0.278 285 G HA3 0.333 4.288 3.960 -0.007 0.000 0.278 285 G C 0.795 175.930 174.900 0.392 0.000 1.212 285 G CA 0.023 45.420 45.100 0.495 0.000 0.939 285 G HN 0.694 nan 8.290 nan 0.000 0.513 286 A N -0.526 122.554 122.820 0.435 0.000 1.978 286 A HA -0.149 4.167 4.320 -0.007 0.000 0.220 286 A C 2.013 179.823 177.584 0.376 0.000 1.170 286 A CA 1.954 54.294 52.037 0.505 0.000 0.636 286 A CB -0.716 18.685 19.000 0.667 0.000 0.810 286 A HN 0.792 nan 8.150 nan 0.000 0.448 287 Y N 0.476 120.618 120.300 -0.263 0.000 2.373 287 Y HA -0.096 4.450 4.550 -0.007 0.000 0.293 287 Y C 2.145 177.983 175.900 -0.103 0.000 1.129 287 Y CA 1.946 59.786 58.100 -0.434 0.000 1.226 287 Y CB -0.022 37.852 38.460 -0.977 0.000 1.000 287 Y HN 0.481 nan 8.280 nan 0.000 0.549 288 E N -0.808 119.482 120.200 0.149 0.000 2.122 288 E HA 0.006 4.352 4.350 -0.007 0.000 0.190 288 E C 0.268 177.045 176.600 0.296 0.000 0.977 288 E CA 0.814 57.315 56.400 0.167 0.000 0.820 288 E CB 0.245 30.058 29.700 0.189 0.000 0.770 288 E HN 0.121 nan 8.360 nan 0.000 0.462 289 S N -0.724 115.142 115.700 0.277 0.000 2.543 289 S HA 0.094 4.560 4.470 -0.007 0.000 0.271 289 S C -0.217 174.154 174.600 -0.382 0.000 1.148 289 S CA -0.691 57.517 58.200 0.014 0.000 0.914 289 S CB 1.460 64.640 63.200 -0.033 0.000 1.096 289 S HN 0.022 nan 8.310 nan 0.000 0.471 290 Q N 2.093 121.261 119.800 -1.054 0.000 2.515 290 Q HA 0.077 4.412 4.340 -0.007 0.000 0.212 290 Q C 0.743 176.160 176.000 -0.971 0.000 0.970 290 Q CA 0.576 55.389 55.803 -1.650 0.000 0.941 290 Q CB 0.037 27.706 28.738 -1.782 0.000 0.998 290 Q HN 0.542 nan 8.270 nan 0.000 0.518 291 S N 0.212 115.594 115.700 -0.530 0.000 2.540 291 S HA 0.040 4.505 4.470 -0.007 0.000 0.218 291 S C 0.471 174.942 174.600 -0.215 0.000 0.977 291 S CA -0.293 57.713 58.200 -0.323 0.000 0.918 291 S CB 0.546 63.595 63.200 -0.250 0.000 0.806 291 S HN 0.251 nan 8.310 nan 0.000 0.496 292 S N 3.461 119.071 115.700 -0.150 0.000 2.552 292 S HA 0.089 4.554 4.470 -0.007 0.000 0.289 292 S C -1.274 173.216 174.600 -0.183 0.000 1.304 292 S CA -1.075 57.082 58.200 -0.072 0.000 1.063 292 S CB 0.732 64.033 63.200 0.168 0.000 0.848 292 S HN 0.159 nan 8.310 nan 0.000 0.499 293 P HA -0.019 nan 4.420 nan 0.000 0.228 293 P C 0.357 177.208 177.300 -0.747 0.000 1.151 293 P CA 1.014 63.701 63.100 -0.688 0.000 0.770 293 P CB 0.025 31.111 31.700 -1.024 0.000 0.786 294 W N -2.659 118.528 121.300 -0.190 0.000 3.005 294 W HA 0.195 4.850 4.660 -0.007 0.000 0.374 294 W C 1.603 178.102 176.519 -0.033 0.000 1.076 294 W CA -0.687 56.346 57.345 -0.519 0.000 1.794 294 W CB -1.065 28.048 29.460 -0.578 0.000 1.113 294 W HN -0.056 nan 8.180 nan 0.000 0.584 295 Y N 2.655 123.046 120.300 0.152 0.000 2.102 295 Y HA -0.304 4.242 4.550 -0.007 0.000 0.280 295 Y C 2.090 178.204 175.900 0.357 0.000 1.178 295 Y CA 2.042 60.302 58.100 0.267 0.000 1.146 295 Y CB -0.642 37.853 38.460 0.058 0.000 0.968 295 Y HN -0.181 nan 8.280 nan 0.000 0.504 296 N N -0.637 118.198 118.700 0.226 0.000 2.573 296 N HA -0.179 4.557 4.740 -0.007 0.000 0.187 296 N C 1.298 176.902 175.510 0.156 0.000 1.107 296 N CA 0.856 53.990 53.050 0.140 0.000 0.918 296 N CB -0.394 38.182 38.487 0.147 0.000 0.966 296 N HN 0.586 nan 8.380 nan 0.000 0.448 297 Y N -1.069 119.173 120.300 -0.097 0.000 2.571 297 Y HA -0.095 4.451 4.550 -0.007 0.000 0.294 297 Y C 0.221 175.760 175.900 -0.601 0.000 1.141 297 Y CA 0.177 58.033 58.100 -0.407 0.000 1.308 297 Y CB 0.237 38.356 38.460 -0.569 0.000 1.002 297 Y HN -0.003 nan 8.280 nan 0.000 0.551 298 Y N -1.470 118.877 120.300 0.078 0.000 2.662 298 Y HA 0.418 4.964 4.550 -0.007 0.000 0.335 298 Y C -0.041 175.730 175.900 -0.216 0.000 1.066 298 Y CA -1.537 56.518 58.100 -0.074 0.000 1.116 298 Y CB 1.362 39.761 38.460 -0.102 0.000 1.308 298 Y HN -0.464 nan 8.280 nan 0.000 0.502 299 T N 2.162 116.633 114.554 -0.138 0.000 2.815 299 T HA 0.504 4.850 4.350 -0.007 0.000 0.289 299 T C -1.329 173.121 174.700 -0.417 0.000 1.000 299 T CA -0.554 61.414 62.100 -0.221 0.000 0.958 299 T CB -0.218 68.544 68.868 -0.176 0.000 0.944 299 T HN 0.224 nan 8.240 nan 0.000 0.442 300 F N 2.030 121.928 119.950 -0.086 0.000 2.436 300 F HA 0.426 4.948 4.527 -0.007 0.000 0.340 300 F C 0.568 176.320 175.800 -0.079 0.000 1.113 300 F CA -0.899 57.119 58.000 0.030 0.000 1.022 300 F CB 1.084 40.262 39.000 0.296 0.000 1.128 300 F HN 0.583 nan 8.300 nan 0.000 0.466 301 Y N 0.102 120.642 120.300 0.399 0.000 2.347 301 Y HA 0.117 4.663 4.550 -0.007 0.000 0.294 301 Y C 0.922 176.988 175.900 0.275 0.000 1.117 301 Y CA 0.296 58.555 58.100 0.266 0.000 1.184 301 Y CB 0.089 38.657 38.460 0.179 0.000 1.047 301 Y HN 0.320 nan 8.280 nan 0.000 0.546 302 T N -0.027 114.801 114.554 0.456 0.000 3.176 302 T HA 0.078 4.423 4.350 -0.007 0.000 0.337 302 T C -1.395 173.525 174.700 0.368 0.000 0.957 302 T CA -0.617 61.690 62.100 0.345 0.000 1.092 302 T CB 0.033 69.048 68.868 0.245 0.000 1.018 302 T HN 0.191 nan 8.240 nan 0.000 0.473 303 W N 6.821 128.213 121.300 0.154 0.000 2.223 303 W HA 0.322 4.977 4.660 -0.007 0.000 0.334 303 W C -1.509 174.948 176.519 -0.105 0.000 1.334 303 W CA -1.009 56.286 57.345 -0.083 0.000 1.246 303 W CB 0.913 30.199 29.460 -0.289 0.000 1.184 303 W HN 0.387 nan 8.180 nan 0.000 0.563 304 P HA 0.065 nan 4.420 nan 0.000 0.281 304 P C 0.429 177.717 177.300 -0.021 0.000 1.291 304 P CA 0.516 62.880 63.100 -1.227 0.000 0.906 304 P CB 0.801 31.055 31.700 -2.411 0.000 1.388 305 D N 0.176 120.628 120.400 0.086 0.000 2.234 305 D HA -0.020 4.616 4.640 -0.007 0.000 0.205 305 D C 0.537 177.055 176.300 0.363 0.000 0.962 305 D CA 0.979 55.197 54.000 0.363 0.000 0.855 305 D CB 0.237 41.137 40.800 0.166 0.000 0.951 305 D HN 0.122 nan 8.370 nan 0.000 0.500 306 S N 0.075 115.997 115.700 0.369 0.000 2.448 306 S HA 0.407 4.873 4.470 -0.007 0.000 0.320 306 S C -1.052 173.823 174.600 0.458 0.000 1.071 306 S CA -0.781 57.581 58.200 0.270 0.000 1.113 306 S CB -0.261 63.105 63.200 0.276 0.000 0.972 306 S HN 0.130 nan 8.310 nan 0.000 0.465 307 Y N 1.557 122.057 120.300 0.334 0.000 2.615 307 Y HA 0.824 5.369 4.550 -0.007 0.000 0.341 307 Y C -0.215 175.768 175.900 0.139 0.000 1.089 307 Y CA -1.637 56.503 58.100 0.067 0.000 1.049 307 Y CB 0.488 38.864 38.460 -0.140 0.000 1.296 307 Y HN 0.549 nan 8.280 nan 0.000 0.470 308 A N 1.693 124.598 122.820 0.141 0.000 2.462 308 A HA 0.613 4.929 4.320 -0.007 0.000 0.243 308 A C 0.167 177.914 177.584 0.271 0.000 1.076 308 A CA 0.602 52.800 52.037 0.270 0.000 0.773 308 A CB -0.491 18.613 19.000 0.173 0.000 1.010 308 A HN 1.366 nan 8.150 nan 0.000 0.493 309 S N 0.912 116.725 115.700 0.188 0.000 2.688 309 S HA 0.599 5.064 4.470 -0.007 0.000 0.275 309 S C -0.680 173.965 174.600 0.074 0.000 1.175 309 S CA -0.649 57.650 58.200 0.164 0.000 0.818 309 S CB 0.521 63.791 63.200 0.118 0.000 1.157 309 S HN 1.156 nan 8.310 nan 0.000 0.482 310 F N 2.926 122.802 119.950 -0.122 0.000 2.462 310 F HA 0.448 4.971 4.527 -0.007 0.000 0.360 310 F C 0.873 176.533 175.800 -0.234 0.000 1.134 310 F CA -0.392 57.461 58.000 -0.245 0.000 1.148 310 F CB -0.610 38.092 39.000 -0.497 0.000 1.147 310 F HN 0.626 nan 8.300 nan 0.000 0.550 311 L N 6.456 127.178 121.223 -0.836 0.000 3.737 311 L HA -0.333 4.003 4.340 -0.007 0.000 0.418 311 L C 1.264 177.946 176.870 -0.312 0.000 1.216 311 L CA 0.694 55.137 54.840 -0.660 0.000 0.915 311 L CB -2.079 39.437 42.059 -0.906 0.000 1.834 311 L HN 1.123 nan 8.230 nan 0.000 0.943 312 G N -1.740 106.943 108.800 -0.195 0.000 2.199 312 G HA2 -0.210 3.745 3.960 -0.007 0.000 0.254 312 G HA3 -0.210 3.745 3.960 -0.007 0.000 0.254 312 G C 0.418 175.279 174.900 -0.064 0.000 0.982 312 G CA 0.148 45.180 45.100 -0.113 0.000 0.632 312 G HN 1.411 nan 8.290 nan 0.000 0.529 313 A N 0.653 123.454 122.820 -0.030 0.000 2.438 313 A HA 0.557 4.872 4.320 -0.007 0.000 0.280 313 A C 1.371 178.997 177.584 0.070 0.000 1.160 313 A CA 0.591 52.652 52.037 0.041 0.000 0.821 313 A CB 0.061 19.116 19.000 0.091 0.000 1.101 313 A HN 0.343 nan 8.150 nan 0.000 0.515 314 N N 1.946 120.691 118.700 0.075 0.000 2.364 314 N HA -0.148 4.587 4.740 -0.007 0.000 0.183 314 N C 1.814 177.486 175.510 0.270 0.000 1.022 314 N CA 1.581 54.718 53.050 0.145 0.000 0.883 314 N CB -0.070 38.494 38.487 0.127 0.000 0.965 314 N HN 0.803 nan 8.380 nan 0.000 0.438 315 S N 0.013 115.846 115.700 0.222 0.000 2.561 315 S HA 0.054 4.520 4.470 -0.007 0.000 0.225 315 S C 0.940 175.639 174.600 0.165 0.000 0.977 315 S CA 0.181 58.534 58.200 0.255 0.000 0.926 315 S CB -0.169 63.225 63.200 0.324 0.000 0.769 315 S HN 0.191 nan 8.310 nan 0.000 0.533 316 L N 2.856 124.151 121.223 0.120 0.000 2.679 316 L HA 0.414 4.750 4.340 -0.007 0.000 0.238 316 L C -2.715 174.214 176.870 0.097 0.000 1.330 316 L CA -2.128 52.746 54.840 0.057 0.000 0.935 316 L CB 0.974 42.946 42.059 -0.144 0.000 1.243 316 L HN -0.009 nan 8.230 nan 0.000 0.484 317 P HA -0.038 nan 4.420 nan 0.000 0.267 317 P C -0.455 177.022 177.300 0.294 0.000 1.209 317 P CA 0.027 63.097 63.100 -0.050 0.000 0.763 317 P CB 0.927 31.929 31.700 -1.163 0.000 0.816 318 K N 4.107 124.709 120.400 0.336 0.000 2.350 318 K HA 0.190 4.505 4.320 -0.007 0.000 0.279 318 K C 0.029 176.779 176.600 0.250 0.000 1.027 318 K CA -0.465 56.031 56.287 0.348 0.000 0.969 318 K CB 0.167 32.840 32.500 0.288 0.000 0.954 318 K HN 0.471 nan 8.250 nan 0.000 0.474 319 L N 3.571 124.895 121.223 0.169 0.000 2.349 319 L HA 0.106 4.442 4.340 -0.007 0.000 0.275 319 L C 0.237 177.087 176.870 -0.033 0.000 1.115 319 L CA -0.528 54.245 54.840 -0.111 0.000 0.820 319 L CB 0.717 42.681 42.059 -0.157 0.000 1.135 319 L HN 0.668 nan 8.230 nan 0.000 0.445 320 N N 1.632 120.217 118.700 -0.193 0.000 2.439 320 N HA 0.104 4.839 4.740 -0.007 0.000 0.249 320 N C 0.034 175.432 175.510 -0.187 0.000 1.003 320 N CA -0.079 52.922 53.050 -0.081 0.000 0.942 320 N CB 0.490 38.928 38.487 -0.081 0.000 1.115 320 N HN 0.357 nan 8.380 nan 0.000 0.505 321 Y N 3.021 123.239 120.300 -0.137 0.000 2.578 321 Y HA 0.159 4.704 4.550 -0.008 0.000 0.297 321 Y C 1.963 177.783 175.900 -0.133 0.000 1.176 321 Y CA 0.592 58.596 58.100 -0.160 0.000 1.315 321 Y CB -0.194 38.192 38.460 -0.123 0.000 1.031 321 Y HN 0.817 nan 8.280 nan 0.000 0.524 322 G N 1.053 109.859 108.800 0.011 0.000 2.578 322 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.313 322 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.313 322 G C -0.215 174.696 174.900 0.018 0.000 1.324 322 G CA 0.286 45.383 45.100 -0.005 0.000 0.955 322 G HN 0.404 nan 8.290 nan 0.000 0.541 323 N N -0.167 118.533 118.700 0.000 0.000 2.447 323 N HA 0.551 5.286 4.740 -0.007 0.000 0.271 323 N C 0.412 175.925 175.510 0.005 0.000 1.226 323 N CA 0.122 53.178 53.050 0.010 0.000 0.980 323 N CB 0.855 39.345 38.487 0.005 0.000 1.206 323 N HN 0.670 nan 8.380 nan 0.000 0.558 324 S N -0.381 115.330 115.700 0.019 0.000 2.558 324 S HA 0.317 4.783 4.470 -0.007 0.000 0.288 324 S C 1.271 175.864 174.600 -0.012 0.000 1.318 324 S CA 0.729 58.942 58.200 0.023 0.000 1.056 324 S CB 0.090 63.311 63.200 0.036 0.000 0.853 324 S HN 0.831 nan 8.310 nan 0.000 0.505 325 G N 1.778 110.557 108.800 -0.035 0.000 2.159 325 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.256 325 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.256 325 G C 0.245 175.083 174.900 -0.102 0.000 0.977 325 G CA 0.233 45.295 45.100 -0.065 0.000 0.652 325 G HN 1.191 nan 8.290 nan 0.000 0.531 326 S N -0.357 115.267 115.700 -0.127 0.000 2.600 326 S HA 0.685 5.151 4.470 -0.007 0.000 0.265 326 S C 1.805 176.252 174.600 -0.255 0.000 1.325 326 S CA 0.500 58.598 58.200 -0.170 0.000 1.002 326 S CB 1.663 64.755 63.200 -0.180 0.000 0.921 326 S HN 1.678 nan 8.310 nan 0.000 0.554 327 A N 1.158 123.815 122.820 -0.271 0.000 1.969 327 A HA 0.040 4.356 4.320 -0.007 0.000 0.218 327 A C 2.088 179.320 177.584 -0.586 0.000 1.169 327 A CA 1.398 53.243 52.037 -0.320 0.000 0.635 327 A CB -1.130 17.761 19.000 -0.182 0.000 0.810 327 A HN 0.750 nan 8.150 nan 0.000 0.445 328 V N 0.047 119.485 119.914 -0.794 0.000 2.307 328 V HA -0.232 3.883 4.120 -0.007 0.000 0.245 328 V C 2.572 178.181 176.094 -0.808 0.000 1.045 328 V CA 2.078 63.759 62.300 -1.032 0.000 1.024 328 V CB -0.767 30.378 31.823 -1.131 0.000 0.651 328 V HN 0.532 nan 8.190 nan 0.000 0.449 329 R N 0.218 120.334 120.500 -0.640 0.000 2.127 329 R HA -0.112 4.223 4.340 -0.007 0.000 0.238 329 R C 2.389 178.188 176.300 -0.834 0.000 1.134 329 R CA 1.363 57.041 56.100 -0.704 0.000 0.975 329 R CB -0.728 29.301 30.300 -0.452 0.000 0.865 329 R HN 0.604 nan 8.270 nan 0.000 0.447 330 G N 0.856 109.331 108.800 -0.543 0.000 2.404 330 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.215 330 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.215 330 G C 1.510 176.211 174.900 -0.332 0.000 1.174 330 G CA 1.012 45.879 45.100 -0.389 0.000 0.780 330 G HN 0.296 nan 8.290 nan 0.000 0.537 331 V N -1.056 118.652 119.914 -0.342 0.000 2.667 331 V HA 0.038 4.153 4.120 -0.007 0.000 0.252 331 V C 2.453 178.403 176.094 -0.240 0.000 1.065 331 V CA 0.812 62.990 62.300 -0.203 0.000 1.083 331 V CB -0.399 31.349 31.823 -0.124 0.000 0.692 331 V HN 0.214 nan 8.190 nan 0.000 0.468 332 I N 0.519 120.856 120.570 -0.389 0.000 2.339 332 I HA 0.039 4.204 4.170 -0.007 0.000 0.245 332 I C 2.375 178.324 176.117 -0.279 0.000 1.096 332 I CA 2.284 63.325 61.300 -0.431 0.000 1.408 332 I CB -0.715 37.060 38.000 -0.376 0.000 1.092 332 I HN 0.671 nan 8.210 nan 0.000 0.423 333 Y N -2.200 117.983 120.300 -0.196 0.000 2.450 333 Y HA 0.377 4.922 4.550 -0.008 0.000 0.279 333 Y C 1.705 177.556 175.900 -0.082 0.000 1.106 333 Y CA -0.397 57.630 58.100 -0.121 0.000 1.143 333 Y CB -0.844 37.620 38.460 0.005 0.000 1.328 333 Y HN -0.163 nan 8.280 nan 0.000 0.553 334 N N 1.319 119.819 118.700 -0.335 0.000 2.171 334 N HA -0.055 4.680 4.740 -0.007 0.000 0.184 334 N C -0.328 175.137 175.510 -0.076 0.000 1.021 334 N CA 0.868 53.836 53.050 -0.137 0.000 0.854 334 N CB -0.412 37.940 38.487 -0.225 0.000 0.994 334 N HN 0.329 nan 8.380 nan 0.000 0.426 335 N N 0.469 119.104 118.700 -0.109 0.000 2.479 335 N HA -0.045 4.690 4.740 -0.007 0.000 0.257 335 N C 1.089 176.592 175.510 -0.011 0.000 1.232 335 N CA 0.138 53.157 53.050 -0.053 0.000 0.920 335 N CB 0.984 39.438 38.487 -0.055 0.000 1.105 335 N HN -0.005 nan 8.380 nan 0.000 0.444 336 S N 1.195 116.899 115.700 0.007 0.000 2.399 336 S HA -0.153 4.312 4.470 -0.007 0.000 0.231 336 S C 1.030 175.650 174.600 0.033 0.000 1.022 336 S CA 1.159 59.376 58.200 0.028 0.000 0.983 336 S CB -0.214 63.002 63.200 0.028 0.000 0.803 336 S HN 0.714 nan 8.310 nan 0.000 0.480 337 N N 1.282 119.995 118.700 0.022 0.000 2.295 337 N HA 0.085 4.820 4.740 -0.007 0.000 0.221 337 N C 0.151 175.674 175.510 0.020 0.000 1.129 337 N CA 0.278 53.343 53.050 0.025 0.000 0.836 337 N CB -0.366 38.139 38.487 0.030 0.000 1.040 337 N HN 0.399 nan 8.380 nan 0.000 0.494 338 S N -1.091 114.614 115.700 0.009 0.000 2.617 338 S HA 0.205 4.671 4.470 -0.007 0.000 0.259 338 S C 1.500 176.113 174.600 0.022 0.000 1.301 338 S CA -0.549 57.640 58.200 -0.019 0.000 0.984 338 S CB 0.820 63.978 63.200 -0.071 0.000 0.954 338 S HN -0.104 nan 8.310 nan 0.000 0.572 339 V N 1.519 121.414 119.914 -0.031 0.000 2.295 339 V HA -0.160 3.956 4.120 -0.007 0.000 0.246 339 V C 3.012 179.280 176.094 0.289 0.000 1.049 339 V CA 2.327 64.677 62.300 0.084 0.000 1.024 339 V CB -1.927 29.791 31.823 -0.176 0.000 0.648 339 V HN 1.007 nan 8.190 nan 0.000 0.447 340 A N -0.168 122.660 122.820 0.013 0.000 1.877 340 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 340 A C 2.316 180.196 177.584 0.495 0.000 1.186 340 A CA 2.078 54.230 52.037 0.192 0.000 0.620 340 A CB -0.421 18.538 19.000 -0.068 0.000 0.822 340 A HN 0.553 nan 8.150 nan 0.000 0.443 341 K N -1.130 119.421 120.400 0.252 0.000 2.167 341 K HA -0.032 4.283 4.320 -0.007 0.000 0.203 341 K C 2.108 178.836 176.600 0.213 0.000 1.052 341 K CA 1.350 57.768 56.287 0.217 0.000 0.956 341 K CB -0.331 32.238 32.500 0.116 0.000 0.735 341 K HN 0.444 nan 8.250 nan 0.000 0.451 342 T N 0.819 115.468 114.554 0.158 0.000 2.607 342 T HA -0.186 4.160 4.350 -0.007 0.000 0.267 342 T C 1.565 176.261 174.700 -0.007 0.000 1.049 342 T CA 1.604 63.708 62.100 0.006 0.000 1.162 342 T CB -0.397 68.340 68.868 -0.218 0.000 0.863 342 T HN 0.235 nan 8.240 nan 0.000 0.424 343 Y N 0.655 121.081 120.300 0.210 0.000 2.571 343 Y HA 0.211 4.756 4.550 -0.008 0.000 0.294 343 Y C 2.034 178.051 175.900 0.194 0.000 1.141 343 Y CA 0.234 58.411 58.100 0.128 0.000 1.308 343 Y CB -0.392 38.122 38.460 0.089 0.000 1.002 343 Y HN 0.162 nan 8.280 nan 0.000 0.551 344 L N -0.826 120.608 121.223 0.353 0.000 2.307 344 L HA -0.016 4.319 4.340 -0.007 0.000 0.211 344 L C 0.511 177.509 176.870 0.213 0.000 1.099 344 L CA 0.267 55.265 54.840 0.263 0.000 0.816 344 L CB -0.183 42.051 42.059 0.292 0.000 0.952 344 L HN 0.123 nan 8.230 nan 0.000 0.455 345 N N 0.106 118.929 118.700 0.205 0.000 2.476 345 N HA 0.285 5.020 4.740 -0.007 0.000 0.275 345 N C -2.363 173.239 175.510 0.155 0.000 1.190 345 N CA -1.605 51.537 53.050 0.153 0.000 0.977 345 N CB 0.741 39.300 38.487 0.121 0.000 1.200 345 N HN -0.153 nan 8.380 nan 0.000 0.515 346 P HA 0.102 nan 4.420 nan 0.000 0.270 346 P C -2.045 175.243 177.300 -0.019 0.000 1.223 346 P CA -0.699 62.418 63.100 0.030 0.000 0.785 346 P CB 0.062 31.767 31.700 0.009 0.000 0.923 347 P HA 0.056 nan 4.420 nan 0.000 0.255 347 P C 0.243 177.326 177.300 -0.362 0.000 1.427 347 P CA 0.531 63.468 63.100 -0.271 0.000 0.863 347 P CB -0.171 31.326 31.700 -0.338 0.000 1.444 348 Y N 0.001 120.321 120.300 0.034 0.000 2.351 348 Y HA 0.073 4.619 4.550 -0.007 0.000 0.291 348 Y C 1.620 177.563 175.900 0.072 0.000 1.153 348 Y CA 0.389 58.527 58.100 0.064 0.000 1.193 348 Y CB -0.524 38.004 38.460 0.114 0.000 1.187 348 Y HN -0.213 nan 8.280 nan 0.000 0.524 349 S N 0.508 116.365 115.700 0.263 0.000 3.631 349 S HA -0.140 4.326 4.470 -0.007 0.000 0.366 349 S C 0.073 174.807 174.600 0.224 0.000 0.993 349 S CA 0.103 58.432 58.200 0.214 0.000 1.167 349 S CB -2.473 60.840 63.200 0.189 0.000 0.909 349 S HN 0.390 nan 8.310 nan 0.000 0.478 350 V N -1.213 118.803 119.914 0.170 0.000 3.376 350 V HA 0.275 4.390 4.120 -0.007 0.000 0.303 350 V C 1.012 177.159 176.094 0.088 0.000 1.100 350 V CA 0.390 62.730 62.300 0.066 0.000 1.126 350 V CB 0.634 32.410 31.823 -0.078 0.000 1.085 350 V HN 0.333 nan 8.190 nan 0.000 0.480 351 D N 0.753 121.199 120.400 0.077 0.000 2.369 351 D HA 0.507 5.142 4.640 -0.007 0.000 0.211 351 D C 0.543 176.996 176.300 0.255 0.000 1.077 351 D CA 1.057 55.141 54.000 0.140 0.000 0.842 351 D CB 0.681 41.482 40.800 0.001 0.000 0.947 351 D HN 1.149 nan 8.370 nan 0.000 0.509 352 G N -0.280 108.568 108.800 0.080 0.000 2.356 352 G HA2 0.376 4.332 3.960 -0.007 0.000 0.294 352 G HA3 0.376 4.332 3.960 -0.007 0.000 0.294 352 G C -2.144 172.711 174.900 -0.076 0.000 1.423 352 G CA -1.147 44.028 45.100 0.125 0.000 0.806 352 G HN 0.049 nan 8.290 nan 0.000 0.527 353 W N 0.316 121.729 121.300 0.190 0.000 2.839 353 W HA 0.690 5.346 4.660 -0.006 0.000 0.334 353 W C 0.123 176.621 176.519 -0.036 0.000 1.064 353 W CA -0.937 56.503 57.345 0.159 0.000 1.236 353 W CB 2.177 31.864 29.460 0.379 0.000 1.405 353 W HN 0.448 nan 8.180 nan 0.000 0.478 354 R N 4.263 124.852 120.500 0.147 0.000 2.229 354 R HA 0.424 4.759 4.340 -0.007 0.000 0.328 354 R C -1.124 175.088 176.300 -0.147 0.000 1.009 354 R CA -0.445 55.556 56.100 -0.166 0.000 0.864 354 R CB 0.606 30.661 30.300 -0.408 0.000 1.085 354 R HN 0.747 nan 8.270 nan 0.000 0.453 355 L N 4.551 125.549 121.223 -0.376 0.000 2.282 355 L HA 0.202 4.538 4.340 -0.007 0.000 0.287 355 L C 0.339 177.012 176.870 -0.328 0.000 1.075 355 L CA -0.634 53.922 54.840 -0.473 0.000 0.839 355 L CB 0.615 42.102 42.059 -0.953 0.000 1.219 355 L HN 0.550 nan 8.230 nan 0.000 0.434 356 D N 3.498 123.799 120.400 -0.164 0.000 2.455 356 D HA 0.251 4.887 4.640 -0.007 0.000 0.241 356 D C 1.066 177.391 176.300 0.041 0.000 1.138 356 D CA 0.599 54.596 54.000 -0.005 0.000 0.877 356 D CB 0.965 41.833 40.800 0.114 0.000 1.187 356 D HN 0.721 nan 8.370 nan 0.000 0.451 357 A N 3.032 125.936 122.820 0.141 0.000 2.744 357 A HA -0.232 4.084 4.320 -0.007 0.000 0.300 357 A C 1.864 179.646 177.584 0.330 0.000 1.512 357 A CA 1.460 53.721 52.037 0.373 0.000 0.851 357 A CB -2.096 17.238 19.000 0.557 0.000 0.987 357 A HN 0.923 nan 8.150 nan 0.000 0.507 358 A N -0.373 122.511 122.820 0.105 0.000 1.997 358 A HA -0.236 4.079 4.320 -0.007 0.000 0.221 358 A C 2.053 179.835 177.584 0.330 0.000 1.172 358 A CA 2.118 54.263 52.037 0.181 0.000 0.645 358 A CB -0.516 18.142 19.000 -0.570 0.000 0.813 358 A HN 1.361 nan 8.150 nan 0.000 0.454 359 Q N -1.878 117.929 119.800 0.012 0.000 2.291 359 Q HA -0.182 4.153 4.340 -0.007 0.000 0.205 359 Q C 1.537 177.531 176.000 -0.010 0.000 0.970 359 Q CA 1.771 57.514 55.803 -0.099 0.000 0.876 359 Q CB -0.490 28.108 28.738 -0.234 0.000 0.935 359 Q HN 0.770 nan 8.270 nan 0.000 0.455 360 Y N 0.664 121.144 120.300 0.300 0.000 2.490 360 Y HA 0.157 4.703 4.550 -0.007 0.000 0.285 360 Y C 0.995 177.008 175.900 0.188 0.000 1.117 360 Y CA -0.482 57.771 58.100 0.254 0.000 1.262 360 Y CB 0.503 39.139 38.460 0.293 0.000 1.043 360 Y HN -0.148 nan 8.280 nan 0.000 0.553 361 V N 2.822 122.897 119.914 0.268 0.000 2.678 361 V HA -0.142 3.974 4.120 -0.007 0.000 0.304 361 V C 0.028 176.046 176.094 -0.127 0.000 1.086 361 V CA 0.961 63.232 62.300 -0.049 0.000 1.246 361 V CB -0.132 31.423 31.823 -0.446 0.000 0.861 361 V HN 0.347 nan 8.190 nan 0.000 0.491 362 D N 2.095 122.454 120.400 -0.069 0.000 2.865 362 D HA 0.680 5.316 4.640 -0.007 0.000 0.343 362 D C -0.705 175.664 176.300 0.115 0.000 1.372 362 D CA 0.191 54.191 54.000 0.001 0.000 0.862 362 D CB 1.994 42.848 40.800 0.091 0.000 1.425 362 D HN 0.655 nan 8.370 nan 0.000 0.501 363 A N -0.112 122.768 122.820 0.101 0.000 2.299 363 A HA 0.647 4.963 4.320 -0.007 0.000 0.332 363 A C 0.151 177.792 177.584 0.095 0.000 1.131 363 A CA 0.028 52.129 52.037 0.106 0.000 0.844 363 A CB 0.327 19.372 19.000 0.075 0.000 1.251 363 A HN 0.745 nan 8.150 nan 0.000 0.486 364 N N -0.375 118.369 118.700 0.073 0.000 2.678 364 N HA -0.254 4.482 4.740 -0.007 0.000 0.249 364 N C 0.878 176.450 175.510 0.102 0.000 1.119 364 N CA 1.342 54.436 53.050 0.073 0.000 0.718 364 N CB -0.924 37.611 38.487 0.080 0.000 1.060 364 N HN 1.975 nan 8.380 nan 0.000 0.552 365 G N -1.709 107.160 108.800 0.115 0.000 2.179 365 G HA2 -0.349 3.606 3.960 -0.007 0.000 0.260 365 G HA3 -0.349 3.606 3.960 -0.007 0.000 0.260 365 G C 0.210 175.232 174.900 0.205 0.000 0.977 365 G CA 0.267 45.467 45.100 0.167 0.000 0.641 365 G HN 0.479 nan 8.290 nan 0.000 0.533 366 N N 0.409 119.211 118.700 0.170 0.000 2.326 366 N HA 0.137 4.872 4.740 -0.007 0.000 0.239 366 N C 0.525 176.146 175.510 0.185 0.000 1.301 366 N CA -0.042 53.104 53.050 0.161 0.000 0.909 366 N CB 0.134 38.698 38.487 0.128 0.000 1.156 366 N HN 0.148 nan 8.380 nan 0.000 0.462 367 N N 0.289 119.105 118.700 0.192 0.000 2.376 367 N HA 0.133 4.869 4.740 -0.007 0.000 0.249 367 N C 0.969 176.652 175.510 0.288 0.000 1.140 367 N CA 0.019 53.236 53.050 0.279 0.000 0.870 367 N CB 0.011 38.667 38.487 0.281 0.000 1.124 367 N HN 0.720 nan 8.380 nan 0.000 0.505 368 G N 0.870 109.792 108.800 0.203 0.000 2.575 368 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.267 368 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.267 368 G C 0.173 175.170 174.900 0.162 0.000 1.264 368 G CA 0.063 45.263 45.100 0.166 0.000 0.935 368 G HN 0.245 nan 8.290 nan 0.000 0.568 369 S N -0.078 115.747 115.700 0.208 0.000 3.581 369 S HA -0.144 4.322 4.470 -0.007 0.000 0.354 369 S C 0.176 174.851 174.600 0.126 0.000 1.059 369 S CA 2.934 61.276 58.200 0.235 0.000 1.060 369 S CB -1.589 61.774 63.200 0.271 0.000 0.908 369 S HN 1.788 nan 8.310 nan 0.000 0.475 370 D N -2.366 118.084 120.400 0.082 0.000 2.732 370 D HA 0.618 5.253 4.640 -0.007 0.000 0.292 370 D C 1.043 177.424 176.300 0.134 0.000 1.135 370 D CA -0.663 53.392 54.000 0.093 0.000 1.071 370 D CB 0.107 40.949 40.800 0.071 0.000 1.457 370 D HN -0.083 nan 8.370 nan 0.000 0.547 371 V N -0.174 119.795 119.914 0.092 0.000 2.332 371 V HA -0.234 3.881 4.120 -0.007 0.000 0.248 371 V C 2.209 178.341 176.094 0.065 0.000 1.055 371 V CA 2.633 64.982 62.300 0.081 0.000 1.038 371 V CB -0.947 30.896 31.823 0.033 0.000 0.651 371 V HN 0.734 nan 8.190 nan 0.000 0.450 372 T N 0.049 114.624 114.554 0.036 0.000 2.708 372 T HA -0.214 4.132 4.350 -0.007 0.000 0.266 372 T C 1.939 176.612 174.700 -0.044 0.000 1.037 372 T CA 1.679 63.783 62.100 0.007 0.000 1.146 372 T CB -0.502 68.374 68.868 0.013 0.000 0.865 372 T HN 0.564 nan 8.240 nan 0.000 0.435 373 N N 0.844 119.506 118.700 -0.063 0.000 2.036 373 N HA -0.200 4.536 4.740 -0.007 0.000 0.195 373 N C 1.703 177.135 175.510 -0.130 0.000 1.037 373 N CA 1.783 54.749 53.050 -0.140 0.000 0.855 373 N CB -0.277 38.173 38.487 -0.061 0.000 1.033 373 N HN 0.553 nan 8.380 nan 0.000 0.423 374 H N 0.290 119.399 119.070 0.065 0.000 2.421 374 H HA -0.044 4.507 4.556 -0.007 0.000 0.298 374 H C 2.262 177.613 175.328 0.039 0.000 1.087 374 H CA 1.510 57.585 56.048 0.046 0.000 1.330 374 H CB -0.035 29.641 29.762 -0.144 0.000 1.388 374 H HN 0.424 nan 8.280 nan 0.000 0.526 375 Q N 0.901 120.754 119.800 0.089 0.000 2.050 375 Q HA -0.151 4.185 4.340 -0.007 0.000 0.202 375 Q C 2.112 178.131 176.000 0.032 0.000 0.980 375 Q CA 1.567 57.405 55.803 0.059 0.000 0.840 375 Q CB -0.047 28.714 28.738 0.038 0.000 0.898 375 Q HN 0.515 nan 8.270 nan 0.000 0.424 376 I N -0.421 120.105 120.570 -0.073 0.000 2.163 376 I HA -0.298 3.867 4.170 -0.007 0.000 0.243 376 I C 1.861 177.833 176.117 -0.242 0.000 1.085 376 I CA 1.571 62.743 61.300 -0.213 0.000 1.347 376 I CB -0.404 37.277 38.000 -0.532 0.000 1.044 376 I HN 0.380 nan 8.210 nan 0.000 0.408 377 W N 0.390 121.699 121.300 0.015 0.000 2.465 377 W HA -0.125 4.531 4.660 -0.007 0.000 0.268 377 W C 2.724 179.334 176.519 0.152 0.000 1.242 377 W CA 0.235 57.652 57.345 0.119 0.000 1.248 377 W CB -0.188 29.444 29.460 0.286 0.000 1.118 377 W HN 0.006 nan 8.180 nan 0.000 0.587 378 S N 0.317 116.180 115.700 0.273 0.000 2.357 378 S HA -0.152 4.314 4.470 -0.007 0.000 0.221 378 S C 1.416 176.101 174.600 0.141 0.000 1.031 378 S CA 1.250 59.559 58.200 0.181 0.000 0.982 378 S CB -0.282 62.984 63.200 0.110 0.000 0.853 378 S HN 0.353 nan 8.310 nan 0.000 0.458 379 E N 0.332 120.590 120.200 0.098 0.000 2.150 379 E HA -0.094 4.252 4.350 -0.007 0.000 0.193 379 E C 1.701 178.291 176.600 -0.016 0.000 0.985 379 E CA 0.736 57.195 56.400 0.098 0.000 0.814 379 E CB -0.214 29.617 29.700 0.218 0.000 0.752 379 E HN 0.483 nan 8.360 nan 0.000 0.466 380 F N 2.241 121.961 119.950 -0.382 0.000 2.102 380 F HA -0.182 4.341 4.527 -0.007 0.000 0.298 380 F C 2.474 178.274 175.800 0.001 0.000 1.105 380 F CA 1.644 59.377 58.000 -0.445 0.000 1.239 380 F CB -0.024 38.862 39.000 -0.189 0.000 0.991 380 F HN -0.215 nan 8.300 nan 0.000 0.474 381 R N 0.389 121.014 120.500 0.209 0.000 2.083 381 R HA -0.205 4.131 4.340 -0.007 0.000 0.237 381 R C 2.088 178.422 176.300 0.056 0.000 1.137 381 R CA 1.957 58.154 56.100 0.162 0.000 0.951 381 R CB -0.472 29.968 30.300 0.233 0.000 0.851 381 R HN 0.287 nan 8.270 nan 0.000 0.434 382 N N 0.617 119.356 118.700 0.066 0.000 2.104 382 N HA -0.191 4.544 4.740 -0.007 0.000 0.190 382 N C 1.632 177.165 175.510 0.038 0.000 1.024 382 N CA 1.677 54.764 53.050 0.061 0.000 0.853 382 N CB -0.516 38.017 38.487 0.076 0.000 1.008 382 N HN 0.353 nan 8.380 nan 0.000 0.424 383 A N 0.916 123.744 122.820 0.013 0.000 1.858 383 A HA -0.085 4.230 4.320 -0.007 0.000 0.216 383 A C 2.593 180.154 177.584 -0.037 0.000 1.190 383 A CA 1.559 53.605 52.037 0.014 0.000 0.617 383 A CB -0.925 18.121 19.000 0.077 0.000 0.827 383 A HN 0.096 nan 8.150 nan 0.000 0.443 384 V N 0.668 120.486 119.914 -0.161 0.000 2.223 384 V HA -0.243 3.873 4.120 -0.007 0.000 0.244 384 V C 2.481 178.600 176.094 0.042 0.000 1.045 384 V CA 2.202 64.454 62.300 -0.079 0.000 1.000 384 V CB -0.655 31.069 31.823 -0.166 0.000 0.635 384 V HN 0.439 nan 8.190 nan 0.000 0.445 385 K N 0.637 121.069 120.400 0.054 0.000 2.211 385 K HA -0.113 4.203 4.320 -0.007 0.000 0.204 385 K C 2.107 178.753 176.600 0.076 0.000 1.047 385 K CA 1.399 57.738 56.287 0.087 0.000 0.935 385 K CB -1.014 31.544 32.500 0.098 0.000 0.728 385 K HN 0.583 nan 8.250 nan 0.000 0.452 386 G N 0.558 109.396 108.800 0.062 0.000 2.443 386 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.219 386 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.219 386 G C 1.611 176.550 174.900 0.064 0.000 1.131 386 G CA 0.380 45.516 45.100 0.060 0.000 0.775 386 G HN 0.144 nan 8.290 nan 0.000 0.547 387 V N 0.197 120.155 119.914 0.074 0.000 2.500 387 V HA 0.132 4.247 4.120 -0.007 0.000 0.243 387 V C 0.539 176.690 176.094 0.095 0.000 1.039 387 V CA 1.104 63.455 62.300 0.085 0.000 1.053 387 V CB 0.019 31.904 31.823 0.104 0.000 0.695 387 V HN 0.405 nan 8.190 nan 0.000 0.463 388 N N -0.638 118.127 118.700 0.109 0.000 2.594 388 N HA 0.074 4.809 4.740 -0.007 0.000 0.280 388 N C 0.816 176.403 175.510 0.129 0.000 1.156 388 N CA 0.579 53.701 53.050 0.121 0.000 0.831 388 N CB 1.775 40.349 38.487 0.145 0.000 1.379 388 N HN 0.125 nan 8.380 nan 0.000 0.536 389 S N 2.144 117.910 115.700 0.110 0.000 2.440 389 S HA -0.069 4.397 4.470 -0.007 0.000 0.238 389 S C 0.783 175.457 174.600 0.124 0.000 1.010 389 S CA 0.772 59.035 58.200 0.104 0.000 0.972 389 S CB -0.068 63.181 63.200 0.081 0.000 0.774 389 S HN 0.545 nan 8.310 nan 0.000 0.501 390 N N 1.794 120.598 118.700 0.173 0.000 2.251 390 N HA 0.370 5.106 4.740 -0.007 0.000 0.217 390 N C -0.116 175.641 175.510 0.411 0.000 1.124 390 N CA 0.388 53.602 53.050 0.273 0.000 0.843 390 N CB 0.694 39.383 38.487 0.337 0.000 1.024 390 N HN 0.543 nan 8.380 nan 0.000 0.501 391 A N 0.682 123.676 122.820 0.291 0.000 2.328 391 A HA 0.661 4.977 4.320 -0.007 0.000 0.284 391 A C 0.402 178.147 177.584 0.268 0.000 1.160 391 A CA -0.502 51.730 52.037 0.325 0.000 0.818 391 A CB 0.480 19.632 19.000 0.255 0.000 1.087 391 A HN 0.212 nan 8.150 nan 0.000 0.504 392 A N 2.446 125.445 122.820 0.299 0.000 2.340 392 A HA 0.661 4.977 4.320 -0.007 0.000 0.268 392 A C -0.215 177.474 177.584 0.175 0.000 1.100 392 A CA -0.236 51.864 52.037 0.105 0.000 0.803 392 A CB 0.070 19.045 19.000 -0.042 0.000 1.043 392 A HN 0.782 nan 8.150 nan 0.000 0.488 393 I N 2.688 123.331 120.570 0.121 0.000 2.476 393 I HA 0.293 4.459 4.170 -0.007 0.000 0.281 393 I C -1.090 175.005 176.117 -0.037 0.000 1.040 393 I CA 0.129 61.520 61.300 0.151 0.000 1.094 393 I CB 1.250 39.425 38.000 0.291 0.000 1.219 393 I HN 0.461 nan 8.210 nan 0.000 0.450 394 I N 5.512 125.971 120.570 -0.186 0.000 2.420 394 I HA 0.409 4.574 4.170 -0.007 0.000 0.282 394 I C 0.762 176.500 176.117 -0.632 0.000 1.019 394 I CA -0.449 60.661 61.300 -0.316 0.000 1.130 394 I CB 1.637 39.478 38.000 -0.264 0.000 1.262 394 I HN 0.550 nan 8.210 nan 0.000 0.454 395 G N 4.224 112.345 108.800 -1.131 0.000 2.476 395 G HA2 0.267 4.222 3.960 -0.007 0.000 0.269 395 G HA3 0.267 4.222 3.960 -0.007 0.000 0.269 395 G C -0.494 173.851 174.900 -0.924 0.000 1.195 395 G CA -0.354 43.615 45.100 -1.885 0.000 0.843 395 G HN 0.702 nan 8.290 nan 0.000 0.545 396 E N -0.084 119.743 120.200 -0.621 0.000 2.229 396 E HA 0.456 4.802 4.350 -0.007 0.000 0.283 396 E C -1.682 174.987 176.600 0.115 0.000 1.030 396 E CA -0.630 55.701 56.400 -0.115 0.000 0.836 396 E CB 0.748 30.467 29.700 0.031 0.000 1.068 396 E HN 0.398 nan 8.360 nan 0.000 0.401 397 Y N 4.111 124.500 120.300 0.148 0.000 2.424 397 Y HA 0.205 4.751 4.550 -0.008 0.000 0.323 397 Y C -1.344 174.792 175.900 0.394 0.000 1.174 397 Y CA -1.083 57.171 58.100 0.257 0.000 1.060 397 Y CB 0.759 39.342 38.460 0.204 0.000 1.314 397 Y HN 0.650 nan 8.280 nan 0.000 0.439 398 W N 2.907 123.938 121.300 -0.447 0.000 3.197 398 W HA 0.437 5.093 4.660 -0.007 0.000 0.274 398 W C 1.038 177.511 176.519 -0.078 0.000 1.297 398 W CA 0.612 57.794 57.345 -0.271 0.000 1.662 398 W CB 0.181 29.319 29.460 -0.536 0.000 1.106 398 W HN 0.699 nan 8.180 nan 0.000 0.663 399 G N -0.061 108.692 108.800 -0.079 0.000 3.175 399 G HA2 0.107 4.063 3.960 -0.007 0.000 0.153 399 G HA3 0.107 4.063 3.960 -0.007 0.000 0.153 399 G C -0.651 174.597 174.900 0.580 0.000 1.216 399 G CA -0.636 44.614 45.100 0.249 0.000 0.943 399 G HN -0.143 nan 8.290 nan 0.000 0.611 400 N N 0.954 119.983 118.700 0.547 0.000 2.399 400 N HA 0.340 5.075 4.740 -0.007 0.000 0.259 400 N C 0.753 176.554 175.510 0.485 0.000 1.160 400 N CA 0.167 53.447 53.050 0.383 0.000 0.946 400 N CB 1.142 39.709 38.487 0.134 0.000 1.156 400 N HN 0.451 nan 8.380 nan 0.000 0.489 401 A N 3.893 127.063 122.820 0.583 0.000 2.327 401 A HA -0.033 4.282 4.320 -0.007 0.000 0.228 401 A C 1.875 179.660 177.584 0.335 0.000 1.275 401 A CA -0.256 52.059 52.037 0.464 0.000 0.875 401 A CB -0.663 18.692 19.000 0.591 0.000 0.925 401 A HN 0.829 nan 8.150 nan 0.000 0.493 402 N N 1.399 120.153 118.700 0.089 0.000 2.091 402 N HA -0.166 4.569 4.740 -0.007 0.000 0.193 402 N C -1.105 174.287 175.510 -0.197 0.000 1.021 402 N CA 2.107 55.099 53.050 -0.096 0.000 0.862 402 N CB -0.751 37.600 38.487 -0.227 0.000 1.018 402 N HN 0.269 nan 8.380 nan 0.000 0.429 403 P HA -0.088 nan 4.420 nan 0.000 0.219 403 P C 0.659 177.451 177.300 -0.846 0.000 1.146 403 P CA 1.122 63.782 63.100 -0.734 0.000 0.808 403 P CB -0.242 30.798 31.700 -1.099 0.000 0.779 404 W N -0.837 120.141 121.300 -0.536 0.000 3.239 404 W HA 0.219 4.874 4.660 -0.007 0.000 0.348 404 W C 0.870 176.973 176.519 -0.693 0.000 1.183 404 W CA 0.731 57.544 57.345 -0.888 0.000 1.819 404 W CB -0.289 27.850 29.460 -2.202 0.000 1.091 404 W HN 0.152 nan 8.180 nan 0.000 0.629 405 T N -4.777 109.649 114.554 -0.213 0.000 3.168 405 T HA 0.196 4.541 4.350 -0.007 0.000 0.261 405 T C 1.792 176.373 174.700 -0.198 0.000 0.931 405 T CA 0.667 62.706 62.100 -0.102 0.000 0.949 405 T CB -0.281 68.658 68.868 0.118 0.000 1.229 405 T HN -0.170 nan 8.240 nan 0.000 0.504 406 A N 1.532 124.230 122.820 -0.205 0.000 2.234 406 A HA -0.021 4.294 4.320 -0.007 0.000 0.216 406 A C 2.168 179.642 177.584 -0.183 0.000 1.167 406 A CA 1.007 52.887 52.037 -0.263 0.000 0.698 406 A CB -0.584 18.287 19.000 -0.214 0.000 0.779 406 A HN 0.513 nan 8.150 nan 0.000 0.475 407 Q N -1.877 117.766 119.800 -0.261 0.000 2.384 407 Q HA 0.158 4.494 4.340 -0.007 0.000 0.207 407 Q C 1.354 177.118 176.000 -0.392 0.000 0.904 407 Q CA 0.731 56.398 55.803 -0.227 0.000 0.933 407 Q CB 0.112 28.722 28.738 -0.212 0.000 1.077 407 Q HN 0.923 nan 8.270 nan 0.000 0.522 408 G N 2.788 111.107 108.800 -0.800 0.000 2.166 408 G HA2 -0.353 3.602 3.960 -0.007 0.000 0.260 408 G HA3 -0.353 3.602 3.960 -0.007 0.000 0.260 408 G C 0.497 174.941 174.900 -0.761 0.000 0.986 408 G CA 0.926 45.036 45.100 -1.649 0.000 0.683 408 G HN 0.636 nan 8.290 nan 0.000 0.527 409 N N -1.513 116.953 118.700 -0.390 0.000 2.187 409 N HA 0.244 4.980 4.740 -0.007 0.000 0.212 409 N C 1.145 176.648 175.510 -0.013 0.000 1.152 409 N CA 0.077 53.046 53.050 -0.135 0.000 0.872 409 N CB 0.293 38.731 38.487 -0.082 0.000 1.025 409 N HN 0.542 nan 8.380 nan 0.000 0.514 410 Q N -0.331 119.450 119.800 -0.032 0.000 2.282 410 Q HA 0.257 4.592 4.340 -0.007 0.000 0.193 410 Q C -0.654 175.541 176.000 0.324 0.000 0.742 410 Q CA -0.615 55.277 55.803 0.147 0.000 0.560 410 Q CB 0.356 29.095 28.738 0.002 0.000 2.766 410 Q HN 0.151 nan 8.270 nan 0.000 0.318 411 W N 1.758 123.111 121.300 0.089 0.000 2.253 411 W HA 0.233 4.889 4.660 -0.007 0.000 0.348 411 W C 0.588 177.187 176.519 0.134 0.000 1.229 411 W CA -0.691 56.689 57.345 0.059 0.000 1.335 411 W CB -0.091 29.334 29.460 -0.058 0.000 1.165 411 W HN 0.481 nan 8.180 nan 0.000 0.631 412 D N 0.190 120.799 120.400 0.349 0.000 2.240 412 D HA 0.246 4.882 4.640 -0.007 0.000 0.206 412 D C 0.688 177.066 176.300 0.131 0.000 0.963 412 D CA 1.081 55.220 54.000 0.230 0.000 0.863 412 D CB 0.687 41.513 40.800 0.043 0.000 0.973 412 D HN 0.280 nan 8.370 nan 0.000 0.501 413 A N -0.489 122.402 122.820 0.119 0.000 2.573 413 A HA 0.741 5.057 4.320 -0.007 0.000 0.310 413 A C -1.643 175.986 177.584 0.075 0.000 1.142 413 A CA 0.040 52.079 52.037 0.002 0.000 0.620 413 A CB 0.795 19.711 19.000 -0.139 0.000 1.382 413 A HN 0.132 nan 8.150 nan 0.000 0.545 414 A N -0.893 121.907 122.820 -0.035 0.000 2.602 414 A HA 0.786 5.102 4.320 -0.007 0.000 0.290 414 A C -0.140 177.413 177.584 -0.051 0.000 1.114 414 A CA 0.235 52.284 52.037 0.019 0.000 0.683 414 A CB 0.303 19.483 19.000 0.300 0.000 1.281 414 A HN 2.244 nan 8.150 nan 0.000 0.416 415 T N 0.068 114.618 114.554 -0.006 0.000 2.793 415 T HA 0.147 4.492 4.350 -0.007 0.000 0.289 415 T C 0.174 174.823 174.700 -0.086 0.000 0.956 415 T CA -0.085 62.008 62.100 -0.011 0.000 1.177 415 T CB -0.172 68.754 68.868 0.096 0.000 0.897 415 T HN 0.493 nan 8.240 nan 0.000 0.533 416 N N 2.580 121.090 118.700 -0.316 0.000 3.243 416 N HA 0.162 4.897 4.740 -0.007 0.000 0.310 416 N C 0.345 175.717 175.510 -0.230 0.000 1.313 416 N CA -0.780 52.151 53.050 -0.199 0.000 1.204 416 N CB -0.980 37.400 38.487 -0.179 0.000 1.483 416 N HN 0.678 nan 8.380 nan 0.000 0.553 417 F N -0.083 119.767 119.950 -0.166 0.000 2.075 417 F HA -0.163 4.360 4.527 -0.007 0.000 0.297 417 F C 2.173 178.089 175.800 0.193 0.000 1.113 417 F CA 1.199 59.143 58.000 -0.094 0.000 1.218 417 F CB -0.087 38.807 39.000 -0.177 0.000 0.984 417 F HN 0.254 nan 8.300 nan 0.000 0.472 418 D N -0.688 120.001 120.400 0.482 0.000 2.183 418 D HA -0.064 4.571 4.640 -0.007 0.000 0.203 418 D C 2.227 178.819 176.300 0.487 0.000 0.969 418 D CA 1.349 55.653 54.000 0.505 0.000 0.842 418 D CB -0.352 40.726 40.800 0.464 0.000 0.957 418 D HN 0.202 nan 8.370 nan 0.000 0.484 419 G N -2.410 106.618 108.800 0.380 0.000 3.088 419 G HA2 0.106 4.061 3.960 -0.007 0.000 0.217 419 G HA3 0.106 4.061 3.960 -0.007 0.000 0.217 419 G C 0.635 175.685 174.900 0.249 0.000 1.159 419 G CA -0.039 45.267 45.100 0.343 0.000 0.760 419 G HN 0.327 nan 8.290 nan 0.000 0.550 420 F N -0.369 119.577 119.950 -0.007 0.000 1.832 420 F HA 0.130 4.653 4.527 -0.007 0.000 0.236 420 F C 2.384 178.131 175.800 -0.088 0.000 1.180 420 F CA 1.074 59.036 58.000 -0.062 0.000 1.297 420 F CB -0.144 38.798 39.000 -0.097 0.000 1.748 420 F HN -0.020 nan 8.300 nan 0.000 0.453 421 T N 0.837 115.383 114.554 -0.013 0.000 2.635 421 T HA -0.272 4.074 4.350 -0.007 0.000 0.267 421 T C 1.605 176.344 174.700 0.065 0.000 1.040 421 T CA 2.261 64.346 62.100 -0.026 0.000 1.156 421 T CB -0.426 68.396 68.868 -0.077 0.000 0.863 421 T HN 0.235 nan 8.240 nan 0.000 0.430 422 Q N 1.425 121.321 119.800 0.160 0.000 1.990 422 Q HA -0.029 4.307 4.340 -0.007 0.000 0.200 422 Q C -0.533 175.207 176.000 -0.433 0.000 0.980 422 Q CA 1.721 57.522 55.803 -0.004 0.000 0.832 422 Q CB -1.096 27.713 28.738 0.118 0.000 0.897 422 Q HN 0.370 nan 8.270 nan 0.000 0.427 423 P HA -0.153 nan 4.420 nan 0.000 0.215 423 P C 1.250 178.329 177.300 -0.369 0.000 1.153 423 P CA 1.276 63.718 63.100 -1.096 0.000 0.853 423 P CB -0.033 30.830 31.700 -1.395 0.000 0.788 424 V N 0.520 120.258 119.914 -0.294 0.000 2.295 424 V HA -0.213 3.903 4.120 -0.007 0.000 0.246 424 V C 3.054 179.077 176.094 -0.119 0.000 1.049 424 V CA 2.438 64.573 62.300 -0.274 0.000 1.024 424 V CB -1.551 30.006 31.823 -0.444 0.000 0.648 424 V HN 0.252 nan 8.190 nan 0.000 0.447 425 S N -0.410 115.266 115.700 -0.041 0.000 2.353 425 S HA -0.257 4.209 4.470 -0.007 0.000 0.222 425 S C 1.964 176.516 174.600 -0.079 0.000 1.035 425 S CA 2.080 60.302 58.200 0.037 0.000 1.025 425 S CB -0.301 62.941 63.200 0.071 0.000 0.902 425 S HN 0.734 nan 8.310 nan 0.000 0.440 426 E N -1.023 119.104 120.200 -0.121 0.000 2.150 426 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 426 E C 1.725 178.288 176.600 -0.062 0.000 0.985 426 E CA 1.114 57.463 56.400 -0.085 0.000 0.814 426 E CB -0.213 29.456 29.700 -0.051 0.000 0.752 426 E HN 0.762 nan 8.360 nan 0.000 0.466 427 W N 1.281 122.355 121.300 -0.377 0.000 2.441 427 W HA -0.000 4.655 4.660 -0.008 0.000 0.302 427 W C 1.746 178.059 176.519 -0.344 0.000 1.191 427 W CA 0.948 58.004 57.345 -0.483 0.000 1.327 427 W CB -0.122 28.654 29.460 -1.141 0.000 1.128 427 W HN -0.110 nan 8.180 nan 0.000 0.522 428 I N -0.172 120.190 120.570 -0.348 0.000 2.585 428 I HA -0.145 4.020 4.170 -0.007 0.000 0.254 428 I C 2.331 178.284 176.117 -0.275 0.000 1.129 428 I CA 1.780 62.858 61.300 -0.369 0.000 1.455 428 I CB -0.715 37.234 38.000 -0.085 0.000 1.111 428 I HN 0.040 nan 8.210 nan 0.000 0.433 429 T N -2.759 111.646 114.554 -0.247 0.000 3.014 429 T HA 0.268 4.614 4.350 -0.007 0.000 0.250 429 T C 1.549 176.134 174.700 -0.191 0.000 1.060 429 T CA 0.509 62.440 62.100 -0.282 0.000 1.040 429 T CB 0.659 69.279 68.868 -0.413 0.000 0.971 429 T HN 0.444 nan 8.240 nan 0.000 0.497 430 G N 1.325 110.035 108.800 -0.149 0.000 2.147 430 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.244 430 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.244 430 G C -0.197 174.656 174.900 -0.078 0.000 1.005 430 G CA 0.377 45.419 45.100 -0.096 0.000 0.713 430 G HN 0.746 nan 8.290 nan 0.000 0.515 431 K N 0.101 120.446 120.400 -0.092 0.000 2.477 431 K HA 0.524 4.840 4.320 -0.007 0.000 0.255 431 K C -0.524 176.038 176.600 -0.064 0.000 0.952 431 K CA -0.705 55.540 56.287 -0.071 0.000 0.826 431 K CB 1.691 34.140 32.500 -0.084 0.000 1.331 431 K HN 0.177 nan 8.250 nan 0.000 0.437 432 D N -0.054 120.310 120.400 -0.059 0.000 2.433 432 D HA -0.043 4.593 4.640 -0.007 0.000 0.255 432 D C 0.788 177.064 176.300 -0.040 0.000 1.226 432 D CA -0.214 53.715 54.000 -0.120 0.000 1.015 432 D CB 0.123 40.816 40.800 -0.178 0.000 1.091 432 D HN 0.583 nan 8.370 nan 0.000 0.527 433 Y N -2.415 117.957 120.300 0.120 0.000 2.680 433 Y HA 0.113 4.658 4.550 -0.007 0.000 0.303 433 Y C 1.166 177.150 175.900 0.139 0.000 1.166 433 Y CA 0.161 58.348 58.100 0.146 0.000 1.344 433 Y CB -0.768 37.831 38.460 0.233 0.000 1.002 433 Y HN 0.158 nan 8.280 nan 0.000 0.537 434 Q N 1.044 121.023 119.800 0.298 0.000 2.282 434 Q HA 0.041 4.377 4.340 -0.007 0.000 0.206 434 Q C 0.130 176.197 176.000 0.112 0.000 0.878 434 Q CA 0.335 56.276 55.803 0.231 0.000 0.944 434 Q CB -0.177 28.666 28.738 0.175 0.000 1.100 434 Q HN 0.836 nan 8.270 nan 0.000 0.509 435 N N 0.807 119.551 118.700 0.074 0.000 2.882 435 N HA -0.123 4.613 4.740 -0.007 0.000 0.249 435 N C -0.876 174.635 175.510 0.002 0.000 1.079 435 N CA -0.052 53.010 53.050 0.020 0.000 0.800 435 N CB -0.256 38.243 38.487 0.020 0.000 1.124 435 N HN 0.171 nan 8.380 nan 0.000 0.557 436 N N 0.717 119.418 118.700 0.002 0.000 2.473 436 N HA 0.077 4.812 4.740 -0.007 0.000 0.291 436 N C -0.298 175.201 175.510 -0.019 0.000 1.083 436 N CA -0.057 52.989 53.050 -0.007 0.000 0.951 436 N CB 1.728 40.213 38.487 -0.003 0.000 1.164 436 N HN 0.152 nan 8.380 nan 0.000 0.480 437 S N 1.021 116.710 115.700 -0.018 0.000 2.629 437 S HA 0.287 4.753 4.470 -0.007 0.000 0.302 437 S C -0.483 174.110 174.600 -0.012 0.000 1.244 437 S CA -0.420 57.767 58.200 -0.020 0.000 1.098 437 S CB -0.583 62.606 63.200 -0.017 0.000 0.858 437 S HN 0.601 nan 8.310 nan 0.000 0.502 438 A N 4.289 127.102 122.820 -0.012 0.000 2.513 438 A HA 0.570 4.886 4.320 -0.007 0.000 0.285 438 A C -0.428 177.164 177.584 0.014 0.000 1.047 438 A CA -0.576 51.467 52.037 0.011 0.000 0.864 438 A CB 1.278 20.288 19.000 0.017 0.000 1.373 438 A HN 0.718 nan 8.150 nan 0.000 0.403 439 S N 2.079 117.797 115.700 0.031 0.000 2.536 439 S HA 0.910 5.376 4.470 -0.007 0.000 0.298 439 S C -0.463 174.189 174.600 0.087 0.000 1.083 439 S CA -0.510 57.709 58.200 0.033 0.000 0.995 439 S CB 0.813 64.016 63.200 0.006 0.000 1.058 439 S HN 1.406 nan 8.310 nan 0.000 0.488 440 I N 0.825 121.466 120.570 0.119 0.000 2.865 440 I HA 0.703 4.869 4.170 -0.007 0.000 0.302 440 I C -0.030 176.224 176.117 0.229 0.000 1.140 440 I CA -0.933 60.475 61.300 0.181 0.000 1.021 440 I CB 2.117 40.270 38.000 0.255 0.000 1.233 440 I HN 0.617 nan 8.210 nan 0.000 0.427 441 S N 2.217 118.034 115.700 0.196 0.000 2.661 441 S HA 0.300 4.766 4.470 -0.007 0.000 0.265 441 S C 0.898 175.643 174.600 0.242 0.000 1.225 441 S CA 0.023 58.353 58.200 0.217 0.000 0.986 441 S CB 1.143 64.423 63.200 0.133 0.000 1.008 441 S HN 0.749 nan 8.310 nan 0.000 0.565 442 T N 1.643 116.356 114.554 0.266 0.000 2.746 442 T HA -0.102 4.244 4.350 -0.007 0.000 0.267 442 T C 2.196 176.819 174.700 -0.127 0.000 1.039 442 T CA 1.999 64.132 62.100 0.055 0.000 1.142 442 T CB -1.166 67.839 68.868 0.229 0.000 0.866 442 T HN 0.940 nan 8.240 nan 0.000 0.444 443 T N 1.398 115.955 114.554 0.006 0.000 2.788 443 T HA -0.159 4.187 4.350 -0.007 0.000 0.268 443 T C 1.953 176.649 174.700 -0.007 0.000 1.044 443 T CA 1.055 63.158 62.100 0.005 0.000 1.139 443 T CB -0.461 68.439 68.868 0.053 0.000 0.867 443 T HN 0.429 nan 8.240 nan 0.000 0.454 444 Q N -0.129 119.693 119.800 0.036 0.000 2.079 444 Q HA 0.080 4.416 4.340 -0.007 0.000 0.200 444 Q C 1.998 178.063 176.000 0.108 0.000 0.974 444 Q CA 1.242 57.098 55.803 0.088 0.000 0.840 444 Q CB -0.365 28.459 28.738 0.143 0.000 0.898 444 Q HN 0.643 nan 8.270 nan 0.000 0.430 445 F N 1.964 121.768 119.950 -0.244 0.000 2.046 445 F HA -0.319 4.203 4.527 -0.008 0.000 0.297 445 F C 2.008 177.549 175.800 -0.432 0.000 1.123 445 F CA 1.880 59.582 58.000 -0.496 0.000 1.199 445 F CB -0.048 38.212 39.000 -1.234 0.000 0.972 445 F HN 0.099 nan 8.300 nan 0.000 0.474 446 D N -0.580 119.467 120.400 -0.588 0.000 2.123 446 D HA -0.252 4.384 4.640 -0.007 0.000 0.196 446 D C 2.279 178.492 176.300 -0.145 0.000 0.992 446 D CA 1.648 55.401 54.000 -0.412 0.000 0.833 446 D CB -0.298 40.397 40.800 -0.175 0.000 0.954 446 D HN 0.274 nan 8.370 nan 0.000 0.455 447 S N -1.061 114.603 115.700 -0.060 0.000 2.368 447 S HA -0.157 4.308 4.470 -0.007 0.000 0.224 447 S C 1.783 176.405 174.600 0.036 0.000 1.029 447 S CA 1.098 59.299 58.200 0.001 0.000 0.988 447 S CB -0.699 62.510 63.200 0.014 0.000 0.838 447 S HN 0.558 nan 8.310 nan 0.000 0.462 448 W N 2.110 123.314 121.300 -0.159 0.000 2.354 448 W HA -0.069 4.586 4.660 -0.007 0.000 0.315 448 W C 1.871 178.291 176.519 -0.166 0.000 1.206 448 W CA 1.146 58.411 57.345 -0.133 0.000 1.290 448 W CB -1.104 28.292 29.460 -0.107 0.000 1.152 448 W HN 0.352 nan 8.180 nan 0.000 0.489 449 L N 0.227 121.444 121.223 -0.011 0.000 2.012 449 L HA -0.257 4.078 4.340 -0.007 0.000 0.210 449 L C 2.808 179.672 176.870 -0.009 0.000 1.073 449 L CA 2.107 56.876 54.840 -0.119 0.000 0.748 449 L CB -1.027 40.758 42.059 -0.456 0.000 0.891 449 L HN -0.063 nan 8.230 nan 0.000 0.431 450 R N 0.289 120.765 120.500 -0.040 0.000 2.073 450 R HA -0.133 4.202 4.340 -0.007 0.000 0.234 450 R C 2.276 178.562 176.300 -0.022 0.000 1.134 450 R CA 1.569 57.650 56.100 -0.032 0.000 0.952 450 R CB -0.590 29.708 30.300 -0.003 0.000 0.850 450 R HN 0.345 nan 8.270 nan 0.000 0.433 451 G N -0.491 108.301 108.800 -0.013 0.000 2.442 451 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.219 451 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.219 451 G C 1.454 176.345 174.900 -0.016 0.000 1.141 451 G CA 1.316 46.389 45.100 -0.044 0.000 0.763 451 G HN 0.576 nan 8.290 nan 0.000 0.554 452 T N -1.284 113.320 114.554 0.084 0.000 2.942 452 T HA 0.081 4.426 4.350 -0.007 0.000 0.265 452 T C 2.290 177.075 174.700 0.143 0.000 1.062 452 T CA 0.577 62.760 62.100 0.139 0.000 1.139 452 T CB -0.124 68.932 68.868 0.314 0.000 0.883 452 T HN 0.266 nan 8.240 nan 0.000 0.468 453 R N 1.440 122.012 120.500 0.119 0.000 2.066 453 R HA 0.163 4.498 4.340 -0.007 0.000 0.232 453 R C 2.919 179.269 176.300 0.082 0.000 1.131 453 R CA 1.259 57.430 56.100 0.119 0.000 0.955 453 R CB -0.748 29.552 30.300 -0.001 0.000 0.851 453 R HN 0.496 nan 8.270 nan 0.000 0.432 454 A N 1.635 124.450 122.820 -0.009 0.000 2.186 454 A HA -0.158 4.158 4.320 -0.007 0.000 0.219 454 A C 1.483 179.031 177.584 -0.060 0.000 1.159 454 A CA 1.271 53.271 52.037 -0.061 0.000 0.680 454 A CB -0.411 18.499 19.000 -0.149 0.000 0.787 454 A HN 0.272 nan 8.150 nan 0.000 0.467 455 N N -1.228 117.371 118.700 -0.168 0.000 2.396 455 N HA 0.012 4.748 4.740 -0.007 0.000 0.180 455 N C -0.358 174.862 175.510 -0.482 0.000 1.028 455 N CA 0.796 53.607 53.050 -0.397 0.000 0.893 455 N CB -0.130 37.922 38.487 -0.725 0.000 0.967 455 N HN 0.659 nan 8.380 nan 0.000 0.440 456 Y N -0.529 119.767 120.300 -0.008 0.000 2.562 456 Y HA 0.469 5.015 4.550 -0.007 0.000 0.343 456 Y C -2.184 173.628 175.900 -0.147 0.000 1.025 456 Y CA -2.657 55.369 58.100 -0.124 0.000 1.082 456 Y CB 1.117 39.546 38.460 -0.051 0.000 1.264 456 Y HN -0.216 nan 8.280 nan 0.000 0.478 457 P HA 0.065 nan 4.420 nan 0.000 0.272 457 P C 0.447 177.804 177.300 0.095 0.000 1.223 457 P CA 0.256 63.346 63.100 -0.016 0.000 0.784 457 P CB 0.784 32.498 31.700 0.023 0.000 0.923 458 T N 0.923 115.555 114.554 0.130 0.000 2.699 458 T HA -0.214 4.131 4.350 -0.007 0.000 0.268 458 T C 1.443 176.126 174.700 -0.028 0.000 1.036 458 T CA 2.202 64.343 62.100 0.069 0.000 1.147 458 T CB -1.096 67.823 68.868 0.084 0.000 0.862 458 T HN 0.654 nan 8.240 nan 0.000 0.446 459 N N 0.997 119.653 118.700 -0.074 0.000 2.223 459 N HA -0.084 4.651 4.740 -0.007 0.000 0.185 459 N C 1.759 177.155 175.510 -0.190 0.000 1.016 459 N CA 0.792 53.733 53.050 -0.183 0.000 0.863 459 N CB -0.461 37.832 38.487 -0.324 0.000 0.983 459 N HN 0.188 nan 8.380 nan 0.000 0.429 460 V N 1.332 121.180 119.914 -0.111 0.000 2.307 460 V HA -0.212 3.903 4.120 -0.007 0.000 0.245 460 V C 2.593 178.574 176.094 -0.188 0.000 1.045 460 V CA 1.636 63.873 62.300 -0.105 0.000 1.024 460 V CB -0.754 31.075 31.823 0.010 0.000 0.651 460 V HN 0.340 nan 8.190 nan 0.000 0.449 461 Q N -0.240 119.486 119.800 -0.122 0.000 2.077 461 Q HA -0.311 4.025 4.340 -0.007 0.000 0.206 461 Q C 2.270 178.146 176.000 -0.206 0.000 0.989 461 Q CA 2.096 57.814 55.803 -0.143 0.000 0.853 461 Q CB -0.257 28.441 28.738 -0.066 0.000 0.907 461 Q HN 0.690 nan 8.270 nan 0.000 0.418 462 Q N -0.463 119.226 119.800 -0.186 0.000 2.437 462 Q HA -0.040 4.296 4.340 -0.007 0.000 0.210 462 Q C 1.110 176.973 176.000 -0.227 0.000 0.972 462 Q CA 0.927 56.608 55.803 -0.203 0.000 0.903 462 Q CB 0.342 28.977 28.738 -0.171 0.000 0.967 462 Q HN 0.153 nan 8.270 nan 0.000 0.486 463 S N -0.596 114.959 115.700 -0.240 0.000 2.559 463 S HA 0.195 4.661 4.470 -0.007 0.000 0.226 463 S C 0.290 174.738 174.600 -0.252 0.000 1.000 463 S CA -0.246 57.797 58.200 -0.261 0.000 0.948 463 S CB 0.404 63.440 63.200 -0.273 0.000 0.870 463 S HN 0.213 nan 8.310 nan 0.000 0.497 464 M N 1.936 121.378 119.600 -0.264 0.000 2.249 464 M HA 0.182 4.658 4.480 -0.007 0.000 0.340 464 M C 0.123 176.263 176.300 -0.266 0.000 1.166 464 M CA 0.399 55.536 55.300 -0.271 0.000 1.115 464 M CB -0.280 32.149 32.600 -0.286 0.000 1.606 464 M HN 0.254 nan 8.290 nan 0.000 0.448 465 M N 4.632 124.088 119.600 -0.239 0.000 2.557 465 M HA 0.105 4.581 4.480 -0.007 0.000 0.328 465 M C -0.691 175.393 176.300 -0.361 0.000 1.423 465 M CA -0.164 55.014 55.300 -0.203 0.000 1.418 465 M CB -0.314 32.235 32.600 -0.085 0.000 1.381 465 M HN 0.385 nan 8.290 nan 0.000 0.467 466 N N 6.883 125.268 118.700 -0.526 0.000 2.521 466 N HA 0.286 5.022 4.740 -0.007 0.000 0.236 466 N C -1.333 173.700 175.510 -0.795 0.000 1.067 466 N CA 0.044 52.448 53.050 -1.076 0.000 0.939 466 N CB 0.015 37.487 38.487 -1.693 0.000 1.201 466 N HN 0.475 nan 8.380 nan 0.000 0.511 467 F N -1.219 118.569 119.950 -0.270 0.000 2.522 467 F HA 0.519 5.042 4.527 -0.008 0.000 0.324 467 F C 0.970 176.902 175.800 0.221 0.000 1.077 467 F CA -1.158 56.818 58.000 -0.040 0.000 0.944 467 F CB 1.149 40.072 39.000 -0.129 0.000 1.175 467 F HN 0.013 nan 8.300 nan 0.000 0.468 468 L N 1.235 122.706 121.223 0.412 0.000 2.217 468 L HA 0.098 4.434 4.340 -0.007 0.000 0.211 468 L C 0.290 177.371 176.870 0.351 0.000 1.107 468 L CA 0.819 55.828 54.840 0.282 0.000 0.783 468 L CB -0.514 41.564 42.059 0.031 0.000 0.919 468 L HN 0.880 nan 8.230 nan 0.000 0.442 469 S N -1.210 114.716 115.700 0.377 0.000 2.615 469 S HA 0.552 5.017 4.470 -0.007 0.000 0.268 469 S C -1.136 173.318 174.600 -0.244 0.000 1.146 469 S CA -1.085 57.235 58.200 0.200 0.000 0.818 469 S CB 2.074 65.397 63.200 0.205 0.000 1.111 469 S HN 0.249 nan 8.310 nan 0.000 0.465 470 N N -1.148 117.154 118.700 -0.663 0.000 3.364 470 N HA 0.244 4.980 4.740 -0.007 0.000 0.294 470 N C 0.416 175.309 175.510 -1.028 0.000 1.562 470 N CA -0.431 51.736 53.050 -1.473 0.000 0.862 470 N CB -0.506 37.217 38.487 -1.273 0.000 1.691 470 N HN 0.850 nan 8.380 nan 0.000 0.572 471 H N -1.411 117.153 119.070 -0.843 0.000 2.557 471 H HA 0.081 4.633 4.556 -0.007 0.000 0.287 471 H C -0.684 174.609 175.328 -0.057 0.000 1.043 471 H CA 1.092 57.034 56.048 -0.177 0.000 1.226 471 H CB -0.324 29.536 29.762 0.164 0.000 1.361 471 H HN 0.506 nan 8.280 nan 0.000 0.592 472 D N 0.674 120.842 120.400 -0.386 0.000 2.431 472 D HA 0.227 4.862 4.640 -0.007 0.000 0.213 472 D C 1.091 177.437 176.300 0.076 0.000 1.130 472 D CA 0.027 53.957 54.000 -0.116 0.000 0.834 472 D CB 1.040 41.839 40.800 -0.001 0.000 0.985 472 D HN 0.571 nan 8.370 nan 0.000 0.504 473 I N -2.488 118.091 120.570 0.015 0.000 3.174 473 I HA 0.452 4.617 4.170 -0.007 0.000 0.313 473 I C 0.046 176.215 176.117 0.087 0.000 1.155 473 I CA -1.085 60.280 61.300 0.108 0.000 0.977 473 I CB 1.791 39.861 38.000 0.118 0.000 1.248 473 I HN -0.272 nan 8.210 nan 0.000 0.453 474 T N 0.348 114.982 114.554 0.133 0.000 2.918 474 T HA 0.316 4.661 4.350 -0.007 0.000 0.302 474 T C 0.391 175.155 174.700 0.108 0.000 1.045 474 T CA -0.642 61.518 62.100 0.100 0.000 1.114 474 T CB 0.570 69.491 68.868 0.089 0.000 0.965 474 T HN 0.529 nan 8.240 nan 0.000 0.540 475 R N 1.434 121.985 120.500 0.084 0.000 2.623 475 R HA 0.101 4.436 4.340 -0.007 0.000 0.271 475 R C 0.973 177.344 176.300 0.118 0.000 1.043 475 R CA -0.236 55.928 56.100 0.107 0.000 1.083 475 R CB -0.099 30.228 30.300 0.044 0.000 0.974 475 R HN 0.846 nan 8.270 nan 0.000 0.436 476 F N 2.733 122.710 119.950 0.044 0.000 2.095 476 F HA -0.267 4.255 4.527 -0.007 0.000 0.298 476 F C 2.061 177.860 175.800 -0.002 0.000 1.104 476 F CA 2.233 60.252 58.000 0.032 0.000 1.232 476 F CB -0.120 38.908 39.000 0.046 0.000 0.987 476 F HN 0.692 nan 8.300 nan 0.000 0.475 477 A N -1.129 121.772 122.820 0.134 0.000 2.024 477 A HA -0.176 4.140 4.320 -0.007 0.000 0.220 477 A C 2.150 179.696 177.584 -0.064 0.000 1.164 477 A CA 2.216 54.272 52.037 0.032 0.000 0.643 477 A CB -1.246 17.785 19.000 0.051 0.000 0.806 477 A HN 0.461 nan 8.150 nan 0.000 0.451 478 T N -1.098 113.419 114.554 -0.062 0.000 2.894 478 T HA -0.018 4.328 4.350 -0.007 0.000 0.258 478 T C 2.067 176.698 174.700 -0.115 0.000 1.043 478 T CA 1.027 63.089 62.100 -0.064 0.000 1.141 478 T CB -0.133 68.719 68.868 -0.025 0.000 0.873 478 T HN 0.497 nan 8.240 nan 0.000 0.449 479 R N 1.552 121.950 120.500 -0.169 0.000 2.120 479 R HA -0.056 4.279 4.340 -0.007 0.000 0.234 479 R C 2.515 178.632 176.300 -0.306 0.000 1.123 479 R CA 1.604 57.569 56.100 -0.224 0.000 0.975 479 R CB -0.230 29.907 30.300 -0.271 0.000 0.866 479 R HN 0.403 nan 8.270 nan 0.000 0.446 480 S N -0.652 114.804 115.700 -0.408 0.000 2.650 480 S HA 0.080 4.545 4.470 -0.007 0.000 0.219 480 S C 1.259 175.735 174.600 -0.206 0.000 0.960 480 S CA 0.325 58.304 58.200 -0.369 0.000 0.925 480 S CB 0.431 63.380 63.200 -0.420 0.000 0.775 480 S HN 0.493 nan 8.310 nan 0.000 0.525 481 G N 0.757 109.465 108.800 -0.154 0.000 2.225 481 G HA2 0.013 3.969 3.960 -0.007 0.000 0.267 481 G HA3 0.013 3.969 3.960 -0.007 0.000 0.267 481 G C 1.066 175.923 174.900 -0.071 0.000 1.024 481 G CA 0.364 45.406 45.100 -0.097 0.000 0.784 481 G HN 1.877 nan 8.290 nan 0.000 0.507 482 G N -0.960 107.798 108.800 -0.069 0.000 2.176 482 G HA2 -0.217 3.738 3.960 -0.007 0.000 0.253 482 G HA3 -0.217 3.738 3.960 -0.007 0.000 0.253 482 G C 0.210 175.092 174.900 -0.030 0.000 0.979 482 G CA 0.901 45.979 45.100 -0.037 0.000 0.641 482 G HN 1.434 nan 8.290 nan 0.000 0.530 483 D N 0.720 121.087 120.400 -0.055 0.000 2.359 483 D HA 0.326 4.961 4.640 -0.007 0.000 0.250 483 D C 1.613 177.884 176.300 -0.049 0.000 1.264 483 D CA -0.534 53.445 54.000 -0.035 0.000 0.911 483 D CB 0.538 41.288 40.800 -0.084 0.000 1.056 483 D HN 0.066 nan 8.370 nan 0.000 0.499 484 L N 4.668 125.849 121.223 -0.070 0.000 2.191 484 L HA -0.037 4.299 4.340 -0.007 0.000 0.212 484 L C 1.356 177.831 176.870 -0.658 0.000 1.103 484 L CA 1.452 56.134 54.840 -0.264 0.000 0.769 484 L CB -0.394 41.493 42.059 -0.287 0.000 0.908 484 L HN 0.511 nan 8.230 nan 0.000 0.438 485 W N -0.003 120.915 121.300 -0.637 0.000 2.374 485 W HA -0.150 4.506 4.660 -0.006 0.000 0.288 485 W C 2.464 178.864 176.519 -0.199 0.000 1.218 485 W CA 1.165 58.172 57.345 -0.565 0.000 1.245 485 W CB -0.344 29.036 29.460 -0.132 0.000 1.126 485 W HN 0.042 nan 8.180 nan 0.000 0.545 486 K N -0.747 119.637 120.400 -0.026 0.000 2.097 486 K HA -0.112 4.204 4.320 -0.007 0.000 0.206 486 K C 1.872 178.636 176.600 0.272 0.000 1.049 486 K CA 1.758 58.041 56.287 -0.006 0.000 0.933 486 K CB -0.556 31.856 32.500 -0.147 0.000 0.717 486 K HN 0.030 nan 8.250 nan 0.000 0.442 487 T N 0.515 115.208 114.554 0.232 0.000 2.821 487 T HA -0.103 4.243 4.350 -0.007 0.000 0.267 487 T C 1.545 176.375 174.700 0.216 0.000 1.046 487 T CA 1.008 63.239 62.100 0.219 0.000 1.139 487 T CB -0.269 68.712 68.868 0.188 0.000 0.871 487 T HN 0.292 nan 8.240 nan 0.000 0.454 488 Y N 0.542 120.907 120.300 0.109 0.000 2.097 488 Y HA -0.168 4.377 4.550 -0.007 0.000 0.282 488 Y C 2.498 178.439 175.900 0.067 0.000 1.152 488 Y CA 0.351 58.499 58.100 0.079 0.000 1.136 488 Y CB -0.384 38.177 38.460 0.170 0.000 0.975 488 Y HN 0.121 nan 8.280 nan 0.000 0.498 489 L N 0.704 122.121 121.223 0.322 0.000 2.012 489 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 489 L C 2.481 179.485 176.870 0.223 0.000 1.073 489 L CA 2.013 57.004 54.840 0.252 0.000 0.748 489 L CB -1.074 41.135 42.059 0.249 0.000 0.891 489 L HN 0.153 nan 8.230 nan 0.000 0.431 490 A N -0.638 122.254 122.820 0.120 0.000 1.908 490 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 490 A C 2.290 179.941 177.584 0.112 0.000 1.181 490 A CA 2.109 54.142 52.037 -0.006 0.000 0.627 490 A CB -0.922 17.707 19.000 -0.618 0.000 0.818 490 A HN 0.522 nan 8.150 nan 0.000 0.445 491 L N -0.644 120.629 121.223 0.085 0.000 2.017 491 L HA -0.182 4.153 4.340 -0.007 0.000 0.208 491 L C 2.519 179.479 176.870 0.149 0.000 1.073 491 L CA 1.397 56.303 54.840 0.110 0.000 0.745 491 L CB -0.534 41.579 42.059 0.090 0.000 0.894 491 L HN 0.384 nan 8.230 nan 0.000 0.432 492 I N -0.940 119.716 120.570 0.143 0.000 2.208 492 I HA -0.346 3.819 4.170 -0.007 0.000 0.245 492 I C 2.496 178.772 176.117 0.265 0.000 1.097 492 I CA 1.469 62.851 61.300 0.137 0.000 1.363 492 I CB -0.343 37.694 38.000 0.063 0.000 1.051 492 I HN 0.180 nan 8.210 nan 0.000 0.413 493 F N 1.608 121.706 119.950 0.248 0.000 2.084 493 F HA -0.261 4.262 4.527 -0.007 0.000 0.296 493 F C 2.710 178.738 175.800 0.380 0.000 1.111 493 F CA 1.987 60.210 58.000 0.371 0.000 1.224 493 F CB -0.640 38.586 39.000 0.376 0.000 0.991 493 F HN 0.011 nan 8.300 nan 0.000 0.471 494 Q N -0.310 119.660 119.800 0.284 0.000 2.077 494 Q HA -0.240 4.095 4.340 -0.007 0.000 0.206 494 Q C 1.906 177.949 176.000 0.071 0.000 0.989 494 Q CA 2.103 58.057 55.803 0.252 0.000 0.853 494 Q CB -0.161 28.784 28.738 0.345 0.000 0.907 494 Q HN 0.351 nan 8.270 nan 0.000 0.418 495 M N 0.037 119.691 119.600 0.090 0.000 2.659 495 M HA -0.015 4.460 4.480 -0.007 0.000 0.243 495 M C 1.286 177.627 176.300 0.068 0.000 1.111 495 M CA 1.156 56.494 55.300 0.063 0.000 1.070 495 M CB -0.212 32.431 32.600 0.071 0.000 1.525 495 M HN 0.321 nan 8.290 nan 0.000 0.517 496 T N -4.451 110.157 114.554 0.090 0.000 3.111 496 T HA 0.159 4.504 4.350 -0.007 0.000 0.284 496 T C -0.020 174.804 174.700 0.206 0.000 0.983 496 T CA -0.434 61.757 62.100 0.152 0.000 0.900 496 T CB -0.020 68.972 68.868 0.207 0.000 1.132 496 T HN 0.088 nan 8.240 nan 0.000 0.531 497 Y N 1.528 121.737 120.300 -0.152 0.000 2.496 497 Y HA 0.640 5.185 4.550 -0.007 0.000 0.325 497 Y C -0.157 175.663 175.900 -0.134 0.000 1.271 497 Y CA -2.096 55.851 58.100 -0.255 0.000 1.368 497 Y CB 1.197 39.260 38.460 -0.662 0.000 1.415 497 Y HN -0.033 nan 8.280 nan 0.000 0.527 498 V N 3.061 122.348 119.914 -1.045 0.000 2.455 498 V HA 0.574 4.690 4.120 -0.007 0.000 0.273 498 V C 0.334 176.095 176.094 -0.555 0.000 1.045 498 V CA 0.570 62.435 62.300 -0.725 0.000 0.976 498 V CB -0.198 31.140 31.823 -0.808 0.000 0.993 498 V HN 1.032 nan 8.190 nan 0.000 0.475 499 G N 3.557 112.159 108.800 -0.330 0.000 2.428 499 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.681 499 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.681 499 G C -0.467 174.283 174.900 -0.250 0.000 1.340 499 G CA -0.706 44.223 45.100 -0.285 0.000 0.915 499 G HN 0.673 nan 8.290 nan 0.000 0.645 500 T N 3.189 117.600 114.554 -0.238 0.000 2.761 500 T HA 0.418 4.764 4.350 -0.007 0.000 0.287 500 T C -2.150 172.430 174.700 -0.200 0.000 0.931 500 T CA -0.030 61.959 62.100 -0.186 0.000 1.164 500 T CB 0.767 69.538 68.868 -0.162 0.000 0.876 500 T HN 0.404 nan 8.240 nan 0.000 0.534 501 P HA 0.175 nan 4.420 nan 0.000 0.267 501 P C -0.403 176.861 177.300 -0.059 0.000 1.209 501 P CA -0.023 62.996 63.100 -0.136 0.000 0.763 501 P CB 0.407 32.080 31.700 -0.045 0.000 0.816 502 T N 5.013 119.533 114.554 -0.056 0.000 2.815 502 T HA 0.477 4.823 4.350 -0.007 0.000 0.289 502 T C 0.131 174.903 174.700 0.121 0.000 1.000 502 T CA -0.330 61.809 62.100 0.064 0.000 0.958 502 T CB 0.305 69.242 68.868 0.114 0.000 0.944 502 T HN 0.174 nan 8.240 nan 0.000 0.442 503 I N 3.810 124.450 120.570 0.117 0.000 2.307 503 I HA 0.237 4.402 4.170 -0.007 0.000 0.289 503 I C -0.500 175.571 176.117 -0.077 0.000 1.021 503 I CA -0.953 60.398 61.300 0.085 0.000 1.224 503 I CB 0.514 38.633 38.000 0.197 0.000 1.376 503 I HN 0.579 nan 8.210 nan 0.000 0.470 504 Y N 9.279 129.492 120.300 -0.145 0.000 2.531 504 Y HA 0.084 4.630 4.550 -0.007 0.000 0.347 504 Y C 0.208 175.923 175.900 -0.309 0.000 1.024 504 Y CA -1.362 56.612 58.100 -0.210 0.000 1.306 504 Y CB -0.187 38.188 38.460 -0.140 0.000 1.149 504 Y HN 0.479 nan 8.280 nan 0.000 0.527 505 Y N 5.151 124.969 120.300 -0.803 0.000 2.996 505 Y HA 0.151 4.696 4.550 -0.008 0.000 0.367 505 Y C 1.056 176.803 175.900 -0.255 0.000 1.251 505 Y CA 0.483 58.250 58.100 -0.554 0.000 1.614 505 Y CB -0.329 37.892 38.460 -0.398 0.000 1.123 505 Y HN 0.965 nan 8.280 nan 0.000 0.571 506 G N 2.829 111.576 108.800 -0.090 0.000 2.345 506 G HA2 -0.355 3.600 3.960 -0.007 0.000 0.218 506 G HA3 -0.355 3.600 3.960 -0.007 0.000 0.218 506 G C 0.723 175.168 174.900 -0.758 0.000 1.058 506 G CA 0.258 44.942 45.100 -0.694 0.000 0.632 506 G HN 0.609 nan 8.290 nan 0.000 0.508 507 D N 1.571 121.739 120.400 -0.388 0.000 2.190 507 D HA -0.054 4.581 4.640 -0.007 0.000 0.200 507 D C 2.487 178.740 176.300 -0.079 0.000 0.992 507 D CA 1.494 55.387 54.000 -0.178 0.000 0.854 507 D CB -0.102 40.682 40.800 -0.027 0.000 0.936 507 D HN 0.766 nan 8.370 nan 0.000 0.462 508 E N 0.377 120.581 120.200 0.007 0.000 2.268 508 E HA -0.207 4.139 4.350 -0.007 0.000 0.195 508 E C 1.339 178.043 176.600 0.174 0.000 0.995 508 E CA 0.871 57.354 56.400 0.138 0.000 0.836 508 E CB -0.523 29.340 29.700 0.272 0.000 0.763 508 E HN 0.583 nan 8.360 nan 0.000 0.491 509 Y N -1.410 118.937 120.300 0.079 0.000 2.481 509 Y HA 0.601 5.146 4.550 -0.008 0.000 0.247 509 Y C 1.128 177.025 175.900 -0.004 0.000 1.151 509 Y CA -0.796 57.318 58.100 0.022 0.000 1.238 509 Y CB 0.332 38.750 38.460 -0.069 0.000 1.179 509 Y HN 0.030 nan 8.280 nan 0.000 0.524 510 G N 1.347 110.171 108.800 0.040 0.000 2.140 510 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.211 510 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.211 510 G C 0.080 174.981 174.900 0.002 0.000 1.013 510 G CA 0.037 45.176 45.100 0.065 0.000 0.705 510 G HN 0.568 nan 8.290 nan 0.000 0.508 511 M N 0.395 119.814 119.600 -0.302 0.000 2.250 511 M HA 0.283 4.759 4.480 -0.007 0.000 0.337 511 M C 0.728 176.955 176.300 -0.121 0.000 1.161 511 M CA 0.640 55.794 55.300 -0.243 0.000 1.088 511 M CB 0.303 32.539 32.600 -0.606 0.000 1.639 511 M HN 0.442 nan 8.290 nan 0.000 0.447 512 Q N 2.125 121.888 119.800 -0.061 0.000 2.194 512 Q HA 0.858 5.193 4.340 -0.007 0.000 0.245 512 Q C -0.480 175.490 176.000 -0.051 0.000 0.993 512 Q CA -0.753 55.027 55.803 -0.038 0.000 0.930 512 Q CB 2.126 30.855 28.738 -0.015 0.000 1.238 512 Q HN 0.954 nan 8.270 nan 0.000 0.486 513 G N -1.055 107.733 108.800 -0.021 0.000 2.351 513 G HA2 0.383 4.339 3.960 -0.007 0.000 0.296 513 G HA3 0.383 4.339 3.960 -0.007 0.000 0.296 513 G C -0.781 174.130 174.900 0.018 0.000 1.685 513 G CA -0.424 44.669 45.100 -0.012 0.000 0.936 513 G HN 0.674 nan 8.290 nan 0.000 0.714 514 G N -0.117 108.707 108.800 0.040 0.000 2.714 514 G HA2 0.835 4.790 3.960 -0.007 0.000 0.197 514 G HA3 0.835 4.790 3.960 -0.007 0.000 0.197 514 G C 0.851 175.785 174.900 0.057 0.000 1.449 514 G CA 0.533 45.667 45.100 0.057 0.000 1.065 514 G HN 1.873 nan 8.290 nan 0.000 0.575 515 A N -0.517 122.346 122.820 0.072 0.000 2.425 515 A HA 0.419 4.734 4.320 -0.007 0.000 0.242 515 A C 0.396 178.005 177.584 0.042 0.000 1.077 515 A CA 0.015 52.091 52.037 0.064 0.000 0.781 515 A CB 0.041 19.084 19.000 0.071 0.000 1.020 515 A HN 0.661 nan 8.150 nan 0.000 0.494 516 D N 1.204 121.618 120.400 0.022 0.000 2.648 516 D HA -0.018 4.618 4.640 -0.007 0.000 0.229 516 D C -1.161 175.134 176.300 -0.009 0.000 1.119 516 D CA -0.371 53.623 54.000 -0.009 0.000 0.850 516 D CB 0.670 41.472 40.800 0.002 0.000 1.169 516 D HN 0.273 nan 8.370 nan 0.000 0.489 517 P HA 0.052 nan 4.420 nan 0.000 0.255 517 P C 0.427 177.566 177.300 -0.268 0.000 1.248 517 P CA 0.038 63.030 63.100 -0.180 0.000 0.807 517 P CB 0.384 31.963 31.700 -0.202 0.000 1.150 518 D N 1.547 121.803 120.400 -0.240 0.000 2.378 518 D HA -0.114 4.522 4.640 -0.007 0.000 0.222 518 D C 1.338 177.568 176.300 -0.115 0.000 0.980 518 D CA 0.730 54.615 54.000 -0.191 0.000 0.907 518 D CB -0.609 40.200 40.800 0.014 0.000 0.899 518 D HN 0.383 nan 8.370 nan 0.000 0.527 519 N N -0.855 117.793 118.700 -0.087 0.000 2.314 519 N HA 0.040 4.776 4.740 -0.007 0.000 0.200 519 N C 0.220 175.707 175.510 -0.039 0.000 1.135 519 N CA -0.240 52.796 53.050 -0.024 0.000 0.835 519 N CB 0.377 38.888 38.487 0.040 0.000 0.989 519 N HN -0.048 nan 8.380 nan 0.000 0.478 520 R N 0.974 121.358 120.500 -0.193 0.000 2.834 520 R HA 0.259 4.595 4.340 -0.007 0.000 0.362 520 R C -0.476 175.620 176.300 -0.341 0.000 1.147 520 R CA -0.503 55.407 56.100 -0.316 0.000 1.125 520 R CB 0.540 30.393 30.300 -0.745 0.000 1.361 520 R HN 0.115 nan 8.270 nan 0.000 0.598 521 R N 0.962 121.287 120.500 -0.291 0.000 2.679 521 R HA 0.126 4.462 4.340 -0.007 0.000 0.269 521 R C 0.516 176.585 176.300 -0.386 0.000 1.076 521 R CA -0.015 55.858 56.100 -0.380 0.000 1.160 521 R CB 0.545 30.680 30.300 -0.274 0.000 1.054 521 R HN 0.212 nan 8.270 nan 0.000 0.507 522 S N 1.064 116.336 115.700 -0.714 0.000 2.572 522 S HA 0.056 4.522 4.470 -0.007 0.000 0.279 522 S C -0.203 174.246 174.600 -0.251 0.000 1.341 522 S CA -0.656 57.054 58.200 -0.817 0.000 1.043 522 S CB 0.432 62.618 63.200 -1.689 0.000 0.887 522 S HN 0.444 nan 8.310 nan 0.000 0.516 523 F N 2.309 122.260 119.950 0.002 0.000 2.445 523 F HA 0.250 4.773 4.527 -0.007 0.000 0.359 523 F C 0.450 176.330 175.800 0.133 0.000 1.101 523 F CA -0.739 57.341 58.000 0.133 0.000 1.177 523 F CB 0.567 39.656 39.000 0.147 0.000 1.110 523 F HN 0.695 nan 8.300 nan 0.000 0.522 524 D N 6.055 126.270 120.400 -0.309 0.000 2.374 524 D HA -0.035 4.600 4.640 -0.007 0.000 0.240 524 D C 0.296 176.331 176.300 -0.441 0.000 1.229 524 D CA -0.131 53.726 54.000 -0.239 0.000 0.895 524 D CB 0.263 40.825 40.800 -0.398 0.000 1.046 524 D HN 0.669 nan 8.370 nan 0.000 0.498 525 W N 2.044 123.410 121.300 0.110 0.000 2.825 525 W HA -0.082 4.574 4.660 -0.007 0.000 0.243 525 W C 2.397 178.864 176.519 -0.086 0.000 1.293 525 W CA 0.412 57.788 57.345 0.051 0.000 1.403 525 W CB -0.010 29.450 29.460 -0.001 0.000 1.134 525 W HN 0.455 nan 8.180 nan 0.000 0.666 526 S N -1.343 114.363 115.700 0.010 0.000 2.527 526 S HA -0.047 4.418 4.470 -0.007 0.000 0.222 526 S C 1.555 176.070 174.600 -0.143 0.000 0.985 526 S CA 0.414 58.595 58.200 -0.032 0.000 0.921 526 S CB -0.038 63.146 63.200 -0.027 0.000 0.772 526 S HN 0.184 nan 8.310 nan 0.000 0.529 527 Q N 0.724 120.315 119.800 -0.348 0.000 2.356 527 Q HA 0.398 4.733 4.340 -0.007 0.000 0.205 527 Q C 0.742 176.561 176.000 -0.301 0.000 0.901 527 Q CA 0.430 55.941 55.803 -0.488 0.000 0.938 527 Q CB 0.442 28.497 28.738 -1.138 0.000 1.081 527 Q HN 0.675 nan 8.270 nan 0.000 0.517 528 A N 1.832 124.540 122.820 -0.186 0.000 3.135 528 A HA 0.292 4.608 4.320 -0.007 0.000 0.253 528 A C 0.135 177.820 177.584 0.169 0.000 1.638 528 A CA 0.069 52.114 52.037 0.013 0.000 1.295 528 A CB -0.726 18.124 19.000 -0.249 0.000 1.106 528 A HN 0.145 nan 8.150 nan 0.000 0.648 529 T N -3.391 111.264 114.554 0.168 0.000 2.894 529 T HA 0.553 4.899 4.350 -0.007 0.000 0.309 529 T C -2.559 172.225 174.700 0.140 0.000 1.208 529 T CA -1.360 60.840 62.100 0.167 0.000 1.016 529 T CB 2.156 71.079 68.868 0.091 0.000 1.192 529 T HN -0.029 nan 8.240 nan 0.000 0.491 530 P HA -0.031 nan 4.420 nan 0.000 0.231 530 P C 1.341 178.674 177.300 0.054 0.000 1.158 530 P CA 0.549 63.699 63.100 0.083 0.000 0.763 530 P CB 0.104 31.842 31.700 0.064 0.000 0.805 531 S N -0.551 115.180 115.700 0.051 0.000 2.474 531 S HA -0.051 4.414 4.470 -0.007 0.000 0.235 531 S C 1.070 175.687 174.600 0.029 0.000 0.997 531 S CA -0.054 58.166 58.200 0.032 0.000 0.949 531 S CB -0.856 62.359 63.200 0.026 0.000 0.766 531 S HN 0.179 nan 8.310 nan 0.000 0.517 532 N N 0.797 119.522 118.700 0.042 0.000 2.434 532 N HA 0.177 4.913 4.740 -0.007 0.000 0.272 532 N C 0.737 176.284 175.510 0.061 0.000 1.040 532 N CA 0.115 53.194 53.050 0.048 0.000 0.956 532 N CB 1.489 40.008 38.487 0.053 0.000 1.108 532 N HN 0.028 nan 8.380 nan 0.000 0.481 533 S N 3.330 119.065 115.700 0.058 0.000 2.359 533 S HA -0.218 4.248 4.470 -0.007 0.000 0.223 533 S C 1.900 176.503 174.600 0.004 0.000 1.039 533 S CA 1.828 60.035 58.200 0.011 0.000 1.042 533 S CB -0.374 62.862 63.200 0.061 0.000 0.915 533 S HN 0.803 nan 8.310 nan 0.000 0.439 534 A N 1.034 123.954 122.820 0.167 0.000 1.908 534 A HA -0.077 4.239 4.320 -0.007 0.000 0.218 534 A C 2.372 180.031 177.584 0.125 0.000 1.181 534 A CA 1.726 53.879 52.037 0.193 0.000 0.627 534 A CB -0.964 18.194 19.000 0.264 0.000 0.818 534 A HN 0.354 nan 8.150 nan 0.000 0.445 535 V N -0.190 119.814 119.914 0.150 0.000 2.295 535 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 535 V C 3.055 179.203 176.094 0.090 0.000 1.049 535 V CA 1.986 64.382 62.300 0.161 0.000 1.024 535 V CB -1.296 30.656 31.823 0.216 0.000 0.648 535 V HN 0.622 nan 8.190 nan 0.000 0.447 536 A N -0.625 122.226 122.820 0.050 0.000 1.933 536 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 536 A C 2.289 179.866 177.584 -0.011 0.000 1.175 536 A CA 1.843 53.889 52.037 0.015 0.000 0.628 536 A CB -0.517 18.479 19.000 -0.005 0.000 0.814 536 A HN 0.477 nan 8.150 nan 0.000 0.444 537 L N -0.650 120.546 121.223 -0.045 0.000 2.056 537 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 537 L C 2.659 179.521 176.870 -0.013 0.000 1.078 537 L CA 2.129 56.929 54.840 -0.068 0.000 0.749 537 L CB -0.663 41.304 42.059 -0.152 0.000 0.901 537 L HN 0.409 nan 8.230 nan 0.000 0.433 538 T N -0.738 113.830 114.554 0.022 0.000 2.652 538 T HA -0.329 4.016 4.350 -0.007 0.000 0.267 538 T C 1.692 176.409 174.700 0.027 0.000 1.039 538 T CA 1.949 64.076 62.100 0.045 0.000 1.153 538 T CB -0.250 68.665 68.868 0.080 0.000 0.863 538 T HN 0.429 nan 8.240 nan 0.000 0.428 539 Q N 0.785 120.595 119.800 0.017 0.000 2.096 539 Q HA -0.202 4.133 4.340 -0.007 0.000 0.204 539 Q C 2.348 178.352 176.000 0.007 0.000 0.982 539 Q CA 1.715 57.519 55.803 0.001 0.000 0.850 539 Q CB -0.127 28.610 28.738 -0.000 0.000 0.901 539 Q HN 0.435 nan 8.270 nan 0.000 0.422 540 K N 0.030 120.435 120.400 0.008 0.000 2.026 540 K HA -0.124 4.191 4.320 -0.007 0.000 0.208 540 K C 2.194 178.809 176.600 0.025 0.000 1.048 540 K CA 1.243 57.538 56.287 0.012 0.000 0.929 540 K CB -0.100 32.401 32.500 0.001 0.000 0.713 540 K HN 0.258 nan 8.250 nan 0.000 0.439 541 L N 0.732 121.969 121.223 0.022 0.000 2.083 541 L HA -0.171 4.164 4.340 -0.007 0.000 0.209 541 L C 2.298 179.197 176.870 0.049 0.000 1.083 541 L CA 0.991 55.853 54.840 0.037 0.000 0.752 541 L CB -0.265 41.815 42.059 0.034 0.000 0.899 541 L HN 0.249 nan 8.230 nan 0.000 0.433 542 I N -0.842 119.751 120.570 0.039 0.000 2.252 542 I HA -0.241 3.924 4.170 -0.007 0.000 0.245 542 I C 2.447 178.586 176.117 0.037 0.000 1.102 542 I CA 1.289 62.611 61.300 0.037 0.000 1.385 542 I CB -0.455 37.559 38.000 0.023 0.000 1.064 542 I HN 0.230 nan 8.210 nan 0.000 0.414 543 T N 1.339 115.911 114.554 0.030 0.000 2.746 543 T HA -0.126 4.220 4.350 -0.007 0.000 0.267 543 T C 1.910 176.639 174.700 0.048 0.000 1.039 543 T CA 1.358 63.472 62.100 0.025 0.000 1.142 543 T CB -0.228 68.651 68.868 0.018 0.000 0.866 543 T HN 0.236 nan 8.240 nan 0.000 0.444 544 I N 0.519 121.142 120.570 0.088 0.000 2.179 544 I HA -0.167 3.999 4.170 -0.007 0.000 0.242 544 I C 2.827 179.078 176.117 0.224 0.000 1.088 544 I CA 1.293 62.703 61.300 0.183 0.000 1.357 544 I CB -0.363 37.736 38.000 0.165 0.000 1.051 544 I HN 0.110 nan 8.210 nan 0.000 0.409 545 R N 1.273 121.857 120.500 0.140 0.000 2.091 545 R HA -0.190 4.146 4.340 -0.007 0.000 0.238 545 R C 1.937 178.293 176.300 0.094 0.000 1.136 545 R CA 2.096 58.271 56.100 0.125 0.000 0.959 545 R CB -0.306 30.039 30.300 0.075 0.000 0.856 545 R HN 0.455 nan 8.270 nan 0.000 0.437 546 N N -0.255 118.477 118.700 0.052 0.000 2.381 546 N HA -0.183 4.552 4.740 -0.007 0.000 0.182 546 N C 1.734 177.224 175.510 -0.033 0.000 1.025 546 N CA 0.700 53.760 53.050 0.016 0.000 0.888 546 N CB 0.051 38.544 38.487 0.010 0.000 0.965 546 N HN 0.353 nan 8.380 nan 0.000 0.438 547 Q N -0.089 119.665 119.800 -0.077 0.000 2.269 547 Q HA -0.038 4.297 4.340 -0.007 0.000 0.201 547 Q C -0.529 175.193 176.000 -0.464 0.000 0.946 547 Q CA 0.799 56.422 55.803 -0.300 0.000 0.877 547 Q CB 0.384 28.863 28.738 -0.431 0.000 0.963 547 Q HN 0.379 nan 8.270 nan 0.000 0.472 548 Y N -0.567 119.740 120.300 0.012 0.000 2.464 548 Y HA 0.311 4.858 4.550 -0.006 0.000 0.326 548 Y C -1.969 173.935 175.900 0.008 0.000 0.969 548 Y CA -2.567 55.541 58.100 0.013 0.000 1.270 548 Y CB 1.620 40.092 38.460 0.020 0.000 1.103 548 Y HN 0.099 nan 8.280 nan 0.000 0.491 549 P HA -0.238 nan 4.420 nan 0.000 0.219 549 P C 1.409 178.745 177.300 0.061 0.000 1.146 549 P CA 1.959 65.093 63.100 0.057 0.000 0.808 549 P CB 0.364 32.077 31.700 0.023 0.000 0.779 550 A N -0.998 121.880 122.820 0.097 0.000 2.024 550 A HA -0.182 4.134 4.320 -0.007 0.000 0.220 550 A C 1.943 179.566 177.584 0.066 0.000 1.164 550 A CA 1.386 53.463 52.037 0.067 0.000 0.643 550 A CB -1.470 17.588 19.000 0.097 0.000 0.806 550 A HN 0.106 nan 8.150 nan 0.000 0.451 551 L N -1.137 120.142 121.223 0.094 0.000 2.217 551 L HA -0.001 4.335 4.340 -0.007 0.000 0.211 551 L C 2.437 179.329 176.870 0.038 0.000 1.107 551 L CA 1.650 56.539 54.840 0.082 0.000 0.783 551 L CB -0.574 41.549 42.059 0.107 0.000 0.919 551 L HN 0.322 nan 8.230 nan 0.000 0.442 552 R N -1.692 118.818 120.500 0.018 0.000 2.123 552 R HA 0.110 4.446 4.340 -0.007 0.000 0.209 552 R C 1.495 177.761 176.300 -0.057 0.000 1.078 552 R CA 1.282 57.365 56.100 -0.029 0.000 1.028 552 R CB -0.226 30.058 30.300 -0.025 0.000 0.939 552 R HN 0.383 nan 8.270 nan 0.000 0.463 553 T N -3.085 111.444 114.554 -0.042 0.000 3.170 553 T HA 0.350 4.696 4.350 -0.007 0.000 0.288 553 T C 0.786 175.454 174.700 -0.054 0.000 0.992 553 T CA -0.252 61.812 62.100 -0.059 0.000 0.909 553 T CB 0.766 69.596 68.868 -0.063 0.000 1.133 553 T HN 0.169 nan 8.240 nan 0.000 0.530 554 G N 1.140 109.916 108.800 -0.040 0.000 2.616 554 G HA2 0.498 4.454 3.960 -0.007 0.000 0.268 554 G HA3 0.498 4.454 3.960 -0.007 0.000 0.268 554 G C -0.188 174.663 174.900 -0.083 0.000 1.213 554 G CA -0.565 44.489 45.100 -0.077 0.000 0.926 554 G HN 0.340 nan 8.290 nan 0.000 0.523 555 S N -1.178 114.377 115.700 -0.241 0.000 2.589 555 S HA 0.370 4.835 4.470 -0.007 0.000 0.265 555 S C -0.799 173.847 174.600 0.077 0.000 1.342 555 S CA 0.089 58.199 58.200 -0.151 0.000 1.005 555 S CB 0.756 63.644 63.200 -0.521 0.000 0.909 555 S HN 0.439 nan 8.310 nan 0.000 0.555 556 F N 2.328 122.378 119.950 0.166 0.000 2.507 556 F HA 0.634 5.157 4.527 -0.008 0.000 0.328 556 F C -0.608 175.419 175.800 0.378 0.000 1.136 556 F CA -0.740 57.399 58.000 0.232 0.000 0.930 556 F CB 1.062 40.132 39.000 0.117 0.000 1.166 556 F HN 0.460 nan 8.300 nan 0.000 0.436 557 M N 5.927 125.474 119.600 -0.088 0.000 2.327 557 M HA 0.391 4.867 4.480 -0.007 0.000 0.298 557 M C -1.182 175.020 176.300 -0.165 0.000 1.065 557 M CA -0.302 55.015 55.300 0.028 0.000 0.916 557 M CB 1.927 34.362 32.600 -0.275 0.000 1.630 557 M HN 0.625 nan 8.290 nan 0.000 0.442 558 T N 5.579 120.201 114.554 0.114 0.000 2.870 558 T HA 0.295 4.641 4.350 -0.007 0.000 0.300 558 T C 0.982 175.702 174.700 0.032 0.000 0.989 558 T CA -0.119 62.067 62.100 0.144 0.000 1.139 558 T CB 0.633 69.696 68.868 0.325 0.000 0.920 558 T HN 0.666 nan 8.240 nan 0.000 0.537 559 L N 2.597 123.812 121.223 -0.013 0.000 2.526 559 L HA 0.488 4.824 4.340 -0.007 0.000 0.210 559 L C 0.272 177.151 176.870 0.015 0.000 1.048 559 L CA 0.357 55.153 54.840 -0.072 0.000 0.852 559 L CB 0.336 42.290 42.059 -0.174 0.000 1.128 559 L HN 0.494 nan 8.230 nan 0.000 0.482 560 I N 0.015 120.636 120.570 0.085 0.000 2.607 560 I HA 0.229 4.395 4.170 -0.007 0.000 0.290 560 I C -0.886 175.403 176.117 0.286 0.000 1.129 560 I CA -0.288 61.099 61.300 0.146 0.000 1.042 560 I CB 2.421 40.482 38.000 0.102 0.000 1.242 560 I HN -0.055 nan 8.210 nan 0.000 0.421 561 T N -0.225 114.474 114.554 0.241 0.000 3.133 561 T HA 0.291 4.637 4.350 -0.007 0.000 0.368 561 T C -0.986 173.813 174.700 0.164 0.000 1.190 561 T CA -0.676 61.568 62.100 0.240 0.000 1.282 561 T CB 0.672 69.649 68.868 0.182 0.000 1.042 561 T HN 0.439 nan 8.240 nan 0.000 0.536 562 D N 2.013 122.512 120.400 0.165 0.000 2.427 562 D HA 0.284 4.920 4.640 -0.007 0.000 0.226 562 D C 0.156 176.518 176.300 0.103 0.000 1.076 562 D CA -0.545 53.519 54.000 0.107 0.000 0.849 562 D CB 1.331 42.171 40.800 0.067 0.000 1.052 562 D HN 0.308 nan 8.370 nan 0.000 0.515 563 D N 1.726 122.179 120.400 0.089 0.000 2.347 563 D HA -0.071 4.564 4.640 -0.007 0.000 0.213 563 D C 1.819 178.151 176.300 0.053 0.000 0.985 563 D CA 0.769 54.822 54.000 0.087 0.000 0.879 563 D CB 0.374 41.222 40.800 0.081 0.000 0.919 563 D HN 0.565 nan 8.370 nan 0.000 0.526 564 T N -1.902 112.670 114.554 0.030 0.000 2.939 564 T HA 0.002 4.348 4.350 -0.007 0.000 0.254 564 T C 1.491 176.179 174.700 -0.018 0.000 1.041 564 T CA 0.405 62.513 62.100 0.013 0.000 1.142 564 T CB 0.065 68.941 68.868 0.013 0.000 0.874 564 T HN -0.089 nan 8.240 nan 0.000 0.452 565 N N 1.288 119.935 118.700 -0.089 0.000 2.280 565 N HA 0.152 4.888 4.740 -0.007 0.000 0.192 565 N C -0.176 175.214 175.510 -0.200 0.000 1.109 565 N CA 0.074 52.944 53.050 -0.300 0.000 0.855 565 N CB 0.125 38.252 38.487 -0.599 0.000 0.974 565 N HN 0.514 nan 8.380 nan 0.000 0.482 566 K N 0.654 121.040 120.400 -0.023 0.000 3.096 566 K HA -0.137 4.179 4.320 -0.007 0.000 0.266 566 K C -0.774 175.924 176.600 0.162 0.000 1.043 566 K CA 0.511 56.848 56.287 0.082 0.000 0.758 566 K CB -1.054 31.452 32.500 0.010 0.000 1.260 566 K HN 0.146 nan 8.250 nan 0.000 0.481 567 I N 0.987 121.649 120.570 0.154 0.000 2.359 567 I HA 0.247 4.412 4.170 -0.007 0.000 0.294 567 I C 0.016 176.365 176.117 0.388 0.000 0.987 567 I CA -0.362 61.074 61.300 0.226 0.000 1.225 567 I CB 0.925 38.979 38.000 0.089 0.000 1.366 567 I HN 0.103 nan 8.210 nan 0.000 0.466 568 Y N 4.792 125.277 120.300 0.308 0.000 2.331 568 Y HA 0.486 5.032 4.550 -0.007 0.000 0.334 568 Y C -0.393 175.649 175.900 0.237 0.000 0.960 568 Y CA -0.396 57.876 58.100 0.285 0.000 1.130 568 Y CB 1.658 40.301 38.460 0.305 0.000 1.164 568 Y HN 0.603 nan 8.280 nan 0.000 0.458 569 S N 6.197 121.892 115.700 -0.008 0.000 2.557 569 S HA 0.649 5.114 4.470 -0.007 0.000 0.291 569 S C -1.724 172.698 174.600 -0.298 0.000 1.116 569 S CA -0.373 57.687 58.200 -0.233 0.000 0.992 569 S CB 0.693 63.823 63.200 -0.116 0.000 1.028 569 S HN 0.695 nan 8.310 nan 0.000 0.484 570 Y N 0.699 120.741 120.300 -0.430 0.000 2.615 570 Y HA 0.892 5.437 4.550 -0.008 0.000 0.341 570 Y C -0.046 175.597 175.900 -0.428 0.000 1.089 570 Y CA -1.196 56.593 58.100 -0.518 0.000 1.049 570 Y CB 0.703 38.671 38.460 -0.819 0.000 1.296 570 Y HN 0.704 nan 8.280 nan 0.000 0.470 571 G N 1.313 109.933 108.800 -0.299 0.000 2.448 571 G HA2 0.699 4.654 3.960 -0.007 0.000 0.324 571 G HA3 0.699 4.654 3.960 -0.007 0.000 0.324 571 G C -1.396 173.517 174.900 0.022 0.000 1.203 571 G CA -1.312 43.667 45.100 -0.202 0.000 0.954 571 G HN 0.464 nan 8.290 nan 0.000 0.480 572 R N 0.479 121.055 120.500 0.127 0.000 2.480 572 R HA 0.574 4.910 4.340 -0.007 0.000 0.306 572 R C -1.188 175.305 176.300 0.321 0.000 0.958 572 R CA -0.796 55.434 56.100 0.218 0.000 0.861 572 R CB 1.074 31.459 30.300 0.141 0.000 1.171 572 R HN 0.690 nan 8.270 nan 0.000 0.445 573 F N -0.703 119.238 119.950 -0.015 0.000 2.678 573 F HA 0.627 5.150 4.527 -0.008 0.000 0.308 573 F C -0.906 174.897 175.800 0.006 0.000 1.118 573 F CA -1.121 56.867 58.000 -0.019 0.000 0.959 573 F CB 1.693 40.661 39.000 -0.053 0.000 1.305 573 F HN 0.415 nan 8.300 nan 0.000 0.443 574 D N -0.059 120.364 120.400 0.037 0.000 2.989 574 D HA 0.303 4.939 4.640 -0.007 0.000 0.284 574 D C -0.514 175.777 176.300 -0.015 0.000 1.212 574 D CA -0.678 53.278 54.000 -0.074 0.000 1.055 574 D CB 0.308 41.074 40.800 -0.056 0.000 1.351 574 D HN 0.521 nan 8.370 nan 0.000 0.611 575 N N -1.266 117.401 118.700 -0.054 0.000 2.457 575 N HA 0.066 4.801 4.740 -0.007 0.000 0.180 575 N C 1.208 176.716 175.510 -0.003 0.000 1.050 575 N CA 0.566 53.587 53.050 -0.048 0.000 0.906 575 N CB 0.388 38.828 38.487 -0.079 0.000 0.968 575 N HN 0.151 nan 8.380 nan 0.000 0.445 576 V N -0.459 119.468 119.914 0.022 0.000 2.627 576 V HA 0.154 4.270 4.120 -0.007 0.000 0.239 576 V C 0.132 176.274 176.094 0.080 0.000 1.077 576 V CA 0.701 63.027 62.300 0.043 0.000 1.103 576 V CB -0.097 31.750 31.823 0.040 0.000 0.802 576 V HN 0.188 nan 8.190 nan 0.000 0.482 577 N N -0.364 118.402 118.700 0.110 0.000 2.328 577 N HA 0.691 5.427 4.740 -0.007 0.000 0.299 577 N C -0.817 174.767 175.510 0.123 0.000 1.179 577 N CA -0.681 52.448 53.050 0.131 0.000 0.793 577 N CB 1.627 40.246 38.487 0.221 0.000 1.366 577 N HN 0.116 nan 8.380 nan 0.000 0.493 578 R N 0.867 121.407 120.500 0.067 0.000 2.502 578 R HA 0.568 4.904 4.340 -0.007 0.000 0.300 578 R C -1.107 175.159 176.300 -0.058 0.000 0.984 578 R CA -0.460 55.660 56.100 0.033 0.000 0.882 578 R CB 1.428 31.708 30.300 -0.033 0.000 1.180 578 R HN 0.488 nan 8.270 nan 0.000 0.444 579 I N 1.999 122.525 120.570 -0.072 0.000 2.447 579 I HA 0.454 4.619 4.170 -0.007 0.000 0.287 579 I C -0.376 175.634 176.117 -0.178 0.000 1.023 579 I CA -0.881 60.327 61.300 -0.155 0.000 1.083 579 I CB 2.195 40.075 38.000 -0.201 0.000 1.245 579 I HN 0.604 nan 8.210 nan 0.000 0.434 580 A N 6.808 129.504 122.820 -0.206 0.000 2.256 580 A HA 0.700 5.016 4.320 -0.007 0.000 0.317 580 A C -0.448 176.957 177.584 -0.298 0.000 1.318 580 A CA -0.466 51.414 52.037 -0.261 0.000 0.894 580 A CB 0.698 19.565 19.000 -0.221 0.000 1.165 580 A HN 0.460 nan 8.150 nan 0.000 0.525 581 V N 3.335 122.965 119.914 -0.474 0.000 2.465 581 V HA 0.397 4.512 4.120 -0.007 0.000 0.279 581 V C -0.129 175.690 176.094 -0.460 0.000 1.045 581 V CA -0.333 61.661 62.300 -0.509 0.000 0.938 581 V CB 1.425 32.753 31.823 -0.826 0.000 0.986 581 V HN 0.582 nan 8.190 nan 0.000 0.467 582 V N 6.643 126.424 119.914 -0.221 0.000 2.407 582 V HA 0.480 4.596 4.120 -0.007 0.000 0.291 582 V C -0.334 175.786 176.094 0.043 0.000 1.018 582 V CA -0.413 61.831 62.300 -0.094 0.000 0.842 582 V CB 1.529 33.318 31.823 -0.056 0.000 0.996 582 V HN 0.632 nan 8.190 nan 0.000 0.426 583 L N 4.163 125.482 121.223 0.161 0.000 2.329 583 L HA 0.617 4.953 4.340 -0.007 0.000 0.279 583 L C -0.129 176.936 176.870 0.325 0.000 1.014 583 L CA -0.502 54.523 54.840 0.308 0.000 0.814 583 L CB 1.868 44.253 42.059 0.543 0.000 1.257 583 L HN 0.508 nan 8.230 nan 0.000 0.424 584 N N 2.451 121.312 118.700 0.268 0.000 2.511 584 N HA 0.127 4.863 4.740 -0.007 0.000 0.249 584 N C -0.202 175.371 175.510 0.105 0.000 0.971 584 N CA -0.004 53.173 53.050 0.211 0.000 0.938 584 N CB 1.010 39.632 38.487 0.225 0.000 1.131 584 N HN 0.646 nan 8.380 nan 0.000 0.505 585 N N 2.360 121.053 118.700 -0.011 0.000 2.270 585 N HA -0.043 4.692 4.740 -0.007 0.000 0.198 585 N C -0.455 174.844 175.510 -0.352 0.000 1.117 585 N CA -0.248 52.631 53.050 -0.285 0.000 0.845 585 N CB 0.380 38.402 38.487 -0.775 0.000 0.980 585 N HN 0.519 nan 8.380 nan 0.000 0.486 586 D N -0.304 119.953 120.400 -0.238 0.000 2.411 586 D HA 0.076 4.711 4.640 -0.007 0.000 0.251 586 D C 0.757 176.740 176.300 -0.529 0.000 1.201 586 D CA -0.099 53.761 54.000 -0.234 0.000 0.996 586 D CB 1.434 42.307 40.800 0.122 0.000 1.101 586 D HN 0.152 nan 8.370 nan 0.000 0.504 587 S N -0.933 114.550 115.700 -0.362 0.000 2.572 587 S HA 0.323 4.788 4.470 -0.007 0.000 0.228 587 S C 0.362 174.803 174.600 -0.266 0.000 0.963 587 S CA -0.371 57.620 58.200 -0.348 0.000 0.939 587 S CB -0.716 62.375 63.200 -0.183 0.000 0.804 587 S HN 0.350 nan 8.310 nan 0.000 0.480 588 V N -1.545 118.211 119.914 -0.262 0.000 3.159 588 V HA 0.858 4.974 4.120 -0.007 0.000 0.308 588 V C -0.190 175.687 176.094 -0.360 0.000 1.190 588 V CA -0.780 61.343 62.300 -0.294 0.000 1.037 588 V CB 1.316 32.961 31.823 -0.297 0.000 1.060 588 V HN 0.340 nan 8.190 nan 0.000 0.437 589 S N 0.739 116.247 115.700 -0.320 0.000 2.617 589 S HA 0.733 5.199 4.470 -0.007 0.000 0.269 589 S C -0.562 173.796 174.600 -0.404 0.000 1.292 589 S CA -0.288 57.775 58.200 -0.229 0.000 1.010 589 S CB 0.359 63.497 63.200 -0.104 0.000 0.944 589 S HN 1.015 nan 8.310 nan 0.000 0.536 590 H N -1.090 117.993 119.070 0.021 0.000 2.961 590 H HA 0.498 5.049 4.556 -0.007 0.000 0.371 590 H C -0.814 174.534 175.328 0.035 0.000 1.190 590 H CA -0.688 55.375 56.048 0.025 0.000 1.138 590 H CB 1.982 31.762 29.762 0.030 0.000 1.816 590 H HN 0.657 nan 8.280 nan 0.000 0.551 591 T N 2.614 117.269 114.554 0.168 0.000 2.767 591 T HA 0.437 4.783 4.350 -0.007 0.000 0.284 591 T C -0.531 174.221 174.700 0.087 0.000 0.973 591 T CA -0.628 61.531 62.100 0.098 0.000 0.996 591 T CB 0.469 69.379 68.868 0.071 0.000 0.927 591 T HN 0.184 nan 8.240 nan 0.000 0.456 592 V N 4.326 124.272 119.914 0.053 0.000 2.555 592 V HA 0.432 4.548 4.120 -0.007 0.000 0.302 592 V C -0.201 175.898 176.094 0.008 0.000 1.038 592 V CA -1.194 61.127 62.300 0.034 0.000 0.887 592 V CB 1.908 33.750 31.823 0.031 0.000 0.991 592 V HN 0.744 nan 8.190 nan 0.000 0.434 593 N N 3.049 121.763 118.700 0.024 0.000 2.558 593 N HA 0.298 5.033 4.740 -0.007 0.000 0.233 593 N C -0.478 175.049 175.510 0.028 0.000 1.038 593 N CA -0.149 52.918 53.050 0.029 0.000 0.934 593 N CB 1.599 40.118 38.487 0.053 0.000 1.175 593 N HN 0.463 nan 8.380 nan 0.000 0.512 594 V N 3.803 123.713 119.914 -0.007 0.000 2.470 594 V HA 0.171 4.287 4.120 -0.007 0.000 0.276 594 V C -1.572 174.519 176.094 -0.005 0.000 1.040 594 V CA -1.205 61.076 62.300 -0.032 0.000 1.008 594 V CB 0.938 32.710 31.823 -0.085 0.000 0.990 594 V HN 0.441 nan 8.190 nan 0.000 0.477 595 P HA 0.079 nan 4.420 nan 0.000 0.230 595 P C 0.861 177.968 177.300 -0.322 0.000 1.791 595 P CA -0.015 63.040 63.100 -0.075 0.000 1.020 595 P CB 0.575 32.196 31.700 -0.131 0.000 1.977 596 V N -1.092 118.753 119.914 -0.116 0.000 3.241 596 V HA -0.112 4.003 4.120 -0.007 0.000 0.269 596 V C 1.900 177.943 176.094 -0.084 0.000 1.151 596 V CA 0.391 62.606 62.300 -0.142 0.000 1.158 596 V CB -1.619 30.168 31.823 -0.060 0.000 0.764 596 V HN 0.407 nan 8.190 nan 0.000 0.508 597 W N -0.167 121.146 121.300 0.022 0.000 2.425 597 W HA -0.021 4.634 4.660 -0.007 0.000 0.277 597 W C 1.722 178.347 176.519 0.177 0.000 1.231 597 W CA 0.667 58.059 57.345 0.079 0.000 1.248 597 W CB -1.009 28.494 29.460 0.072 0.000 1.117 597 W HN 0.291 nan 8.180 nan 0.000 0.568 598 Q N 0.790 120.210 119.800 -0.633 0.000 2.291 598 Q HA -0.109 4.226 4.340 -0.007 0.000 0.206 598 Q C 1.842 177.574 176.000 -0.446 0.000 0.976 598 Q CA 1.032 56.492 55.803 -0.573 0.000 0.875 598 Q CB -0.204 28.032 28.738 -0.837 0.000 0.927 598 Q HN 0.328 nan 8.270 nan 0.000 0.450 599 L N -0.308 120.652 121.223 -0.438 0.000 2.607 599 L HA 0.135 4.470 4.340 -0.007 0.000 0.228 599 L C 0.433 177.131 176.870 -0.287 0.000 1.123 599 L CA 0.315 54.774 54.840 -0.635 0.000 0.890 599 L CB 0.041 41.722 42.059 -0.631 0.000 1.103 599 L HN -0.076 nan 8.230 nan 0.000 0.468 600 S N -0.113 115.589 115.700 0.003 0.000 3.698 600 S HA -0.206 4.260 4.470 -0.007 0.000 0.338 600 S C 0.566 175.225 174.600 0.097 0.000 1.089 600 S CA 0.407 58.710 58.200 0.171 0.000 0.991 600 S CB -1.462 61.863 63.200 0.208 0.000 0.909 600 S HN 0.379 nan 8.310 nan 0.000 0.485 601 M N 1.607 121.244 119.600 0.062 0.000 2.194 601 M HA 0.191 4.666 4.480 -0.007 0.000 0.347 601 M C -2.189 174.165 176.300 0.091 0.000 1.439 601 M CA -1.518 53.813 55.300 0.051 0.000 1.131 601 M CB 0.216 32.828 32.600 0.020 0.000 1.733 601 M HN -0.066 nan 8.290 nan 0.000 0.467 602 P HA 0.006 nan 4.420 nan 0.000 0.267 602 P C -1.004 176.339 177.300 0.072 0.000 1.200 602 P CA 0.116 63.263 63.100 0.079 0.000 0.772 602 P CB 0.362 32.101 31.700 0.065 0.000 0.855 603 N N 1.024 119.763 118.700 0.066 0.000 2.518 603 N HA 0.367 5.103 4.740 -0.007 0.000 0.266 603 N C 1.496 177.035 175.510 0.048 0.000 1.196 603 N CA 1.344 54.428 53.050 0.056 0.000 0.947 603 N CB 0.021 38.532 38.487 0.040 0.000 1.098 603 N HN 0.684 nan 8.380 nan 0.000 0.450 604 G N -0.102 108.726 108.800 0.048 0.000 2.284 604 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.247 604 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.247 604 G C 0.317 175.245 174.900 0.047 0.000 1.012 604 G CA 0.477 45.603 45.100 0.043 0.000 0.618 604 G HN 0.889 nan 8.290 nan 0.000 0.521 605 S N 0.612 116.343 115.700 0.052 0.000 2.593 605 S HA 0.605 5.071 4.470 -0.007 0.000 0.269 605 S C 0.471 175.107 174.600 0.061 0.000 1.334 605 S CA 0.958 59.190 58.200 0.052 0.000 1.015 605 S CB 1.456 64.688 63.200 0.053 0.000 0.912 605 S HN 1.734 nan 8.310 nan 0.000 0.541 606 T N -1.390 113.200 114.554 0.060 0.000 2.952 606 T HA 0.758 5.103 4.350 -0.007 0.000 0.286 606 T C -0.025 174.722 174.700 0.079 0.000 1.024 606 T CA -0.348 61.796 62.100 0.073 0.000 1.029 606 T CB 0.895 69.799 68.868 0.060 0.000 1.094 606 T HN 1.709 nan 8.240 nan 0.000 0.515 607 V N -1.996 117.982 119.914 0.107 0.000 3.114 607 V HA 0.879 4.995 4.120 -0.007 0.000 0.308 607 V C -0.750 175.431 176.094 0.146 0.000 1.168 607 V CA -0.871 61.490 62.300 0.102 0.000 1.015 607 V CB 1.695 33.567 31.823 0.082 0.000 1.050 607 V HN 1.103 nan 8.190 nan 0.000 0.433 608 T N 1.750 116.375 114.554 0.119 0.000 2.861 608 T HA 0.439 4.785 4.350 -0.007 0.000 0.287 608 T C -1.106 173.676 174.700 0.137 0.000 1.003 608 T CA -0.105 62.077 62.100 0.137 0.000 0.977 608 T CB 1.419 70.345 68.868 0.096 0.000 0.996 608 T HN 1.020 nan 8.240 nan 0.000 0.448 609 D N 2.740 123.265 120.400 0.208 0.000 2.453 609 D HA 0.154 4.790 4.640 -0.007 0.000 0.223 609 D C 1.170 177.527 176.300 0.096 0.000 1.183 609 D CA -0.494 53.606 54.000 0.168 0.000 0.933 609 D CB 0.568 41.544 40.800 0.293 0.000 1.038 609 D HN 0.185 nan 8.370 nan 0.000 0.513 610 K N 3.414 123.848 120.400 0.058 0.000 2.286 610 K HA -0.120 4.195 4.320 -0.007 0.000 0.203 610 K C 1.591 178.211 176.600 0.035 0.000 1.045 610 K CA 0.629 56.947 56.287 0.053 0.000 0.935 610 K CB 0.111 32.650 32.500 0.066 0.000 0.737 610 K HN 0.522 nan 8.250 nan 0.000 0.460 611 I N 1.155 121.745 120.570 0.034 0.000 2.202 611 I HA -0.189 3.976 4.170 -0.007 0.000 0.242 611 I C 2.452 178.598 176.117 0.049 0.000 1.091 611 I CA 1.941 63.259 61.300 0.030 0.000 1.368 611 I CB -1.643 36.366 38.000 0.014 0.000 1.058 611 I HN 0.273 nan 8.210 nan 0.000 0.410 612 T N -2.395 112.185 114.554 0.044 0.000 3.010 612 T HA 0.300 4.646 4.350 -0.007 0.000 0.252 612 T C 1.654 176.208 174.700 -0.243 0.000 1.047 612 T CA 0.978 63.034 62.100 -0.074 0.000 1.140 612 T CB 0.435 69.267 68.868 -0.061 0.000 0.885 612 T HN 0.433 nan 8.240 nan 0.000 0.464 613 G N 1.009 109.715 108.800 -0.156 0.000 2.211 613 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.201 613 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.201 613 G C -0.028 174.808 174.900 -0.108 0.000 0.997 613 G CA -0.114 44.907 45.100 -0.131 0.000 0.652 613 G HN 0.730 nan 8.290 nan 0.000 0.500 614 H N 0.931 120.020 119.070 0.032 0.000 2.707 614 H HA 0.612 5.164 4.556 -0.007 0.000 0.359 614 H C 0.464 175.685 175.328 -0.178 0.000 1.113 614 H CA 0.855 56.848 56.048 -0.091 0.000 1.422 614 H CB 1.540 31.234 29.762 -0.114 0.000 1.443 614 H HN 0.276 nan 8.280 nan 0.000 0.591 615 S N 1.748 117.326 115.700 -0.203 0.000 2.593 615 S HA 0.595 5.061 4.470 -0.007 0.000 0.297 615 S C -1.308 172.957 174.600 -0.558 0.000 1.112 615 S CA -0.483 57.592 58.200 -0.209 0.000 1.043 615 S CB 0.536 63.692 63.200 -0.074 0.000 1.054 615 S HN 0.455 nan 8.310 nan 0.000 0.516 616 Y N 0.077 120.412 120.300 0.057 0.000 2.581 616 Y HA 0.471 5.017 4.550 -0.007 0.000 0.345 616 Y C 0.207 176.128 175.900 0.036 0.000 1.036 616 Y CA -0.849 57.277 58.100 0.044 0.000 1.042 616 Y CB 2.120 40.606 38.460 0.044 0.000 1.289 616 Y HN 0.522 nan 8.280 nan 0.000 0.471 617 T N 1.601 116.274 114.554 0.197 0.000 2.823 617 T HA 0.443 4.789 4.350 -0.007 0.000 0.279 617 T C -0.771 173.998 174.700 0.116 0.000 0.998 617 T CA -0.727 61.446 62.100 0.121 0.000 0.994 617 T CB 1.275 70.192 68.868 0.081 0.000 0.960 617 T HN 0.319 nan 8.240 nan 0.000 0.448 618 V N 4.810 124.779 119.914 0.091 0.000 2.439 618 V HA 0.198 4.313 4.120 -0.007 0.000 0.271 618 V C 0.045 176.183 176.094 0.072 0.000 1.040 618 V CA -0.150 62.199 62.300 0.082 0.000 1.002 618 V CB 0.344 32.214 31.823 0.078 0.000 1.000 618 V HN 0.728 nan 8.190 nan 0.000 0.477 619 Q N 4.286 124.128 119.800 0.071 0.000 2.325 619 Q HA 0.380 4.715 4.340 -0.007 0.000 0.270 619 Q C 0.006 176.036 176.000 0.050 0.000 1.020 619 Q CA -0.552 55.284 55.803 0.054 0.000 0.785 619 Q CB 1.540 30.308 28.738 0.051 0.000 1.259 619 Q HN 0.776 nan 8.270 nan 0.000 0.452 620 N N 1.668 120.386 118.700 0.029 0.000 2.714 620 N HA -0.226 4.509 4.740 -0.007 0.000 0.253 620 N C 0.675 176.201 175.510 0.027 0.000 1.024 620 N CA 1.183 54.234 53.050 0.001 0.000 0.726 620 N CB -0.873 37.607 38.487 -0.013 0.000 0.908 620 N HN 1.115 nan 8.380 nan 0.000 0.542 621 G N -1.605 107.246 108.800 0.085 0.000 2.186 621 G HA2 -0.349 3.606 3.960 -0.007 0.000 0.266 621 G HA3 -0.349 3.606 3.960 -0.007 0.000 0.266 621 G C 0.266 175.371 174.900 0.342 0.000 0.982 621 G CA 1.268 46.515 45.100 0.244 0.000 0.670 621 G HN 0.426 nan 8.290 nan 0.000 0.533 622 M N -0.954 118.758 119.600 0.187 0.000 2.761 622 M HA 0.776 5.252 4.480 -0.007 0.000 0.305 622 M C -0.295 176.053 176.300 0.081 0.000 1.235 622 M CA -1.157 54.232 55.300 0.148 0.000 0.850 622 M CB 1.983 34.656 32.600 0.123 0.000 1.744 622 M HN 0.061 nan 8.290 nan 0.000 0.480 623 V N 0.776 120.712 119.914 0.037 0.000 2.577 623 V HA 0.290 4.406 4.120 -0.007 0.000 0.294 623 V C -0.657 175.398 176.094 -0.065 0.000 1.052 623 V CA -0.599 61.696 62.300 -0.010 0.000 0.891 623 V CB 2.064 33.859 31.823 -0.047 0.000 1.017 623 V HN 0.920 nan 8.190 nan 0.000 0.436 624 T N 4.605 119.131 114.554 -0.047 0.000 2.749 624 T HA 0.540 4.886 4.350 -0.007 0.000 0.295 624 T C -0.439 174.158 174.700 -0.172 0.000 0.936 624 T CA -0.069 61.998 62.100 -0.054 0.000 1.060 624 T CB 1.345 70.224 68.868 0.017 0.000 0.904 624 T HN 0.471 nan 8.240 nan 0.000 0.500 625 V N 2.882 122.685 119.914 -0.184 0.000 2.686 625 V HA 0.781 4.897 4.120 -0.007 0.000 0.306 625 V C -0.874 175.194 176.094 -0.044 0.000 1.065 625 V CA -0.901 61.249 62.300 -0.249 0.000 0.894 625 V CB 1.747 33.304 31.823 -0.444 0.000 1.004 625 V HN 1.021 nan 8.190 nan 0.000 0.424 626 A N 6.074 128.916 122.820 0.036 0.000 2.289 626 A HA 0.794 5.109 4.320 -0.007 0.000 0.298 626 A C -0.764 176.894 177.584 0.124 0.000 1.208 626 A CA -0.358 51.729 52.037 0.084 0.000 0.845 626 A CB 1.007 20.060 19.000 0.089 0.000 1.125 626 A HN 1.096 nan 8.150 nan 0.000 0.517 627 V N 3.587 123.585 119.914 0.140 0.000 2.588 627 V HA 0.244 4.359 4.120 -0.007 0.000 0.304 627 V C -0.254 175.955 176.094 0.191 0.000 1.042 627 V CA -0.987 61.434 62.300 0.200 0.000 0.877 627 V CB 1.773 33.718 31.823 0.204 0.000 0.996 627 V HN 0.934 nan 8.190 nan 0.000 0.425 628 D N 2.609 123.151 120.400 0.236 0.000 2.378 628 D HA 0.179 4.815 4.640 -0.007 0.000 0.238 628 D C 0.624 177.024 176.300 0.166 0.000 1.180 628 D CA 0.520 54.610 54.000 0.150 0.000 0.895 628 D CB 1.453 42.359 40.800 0.176 0.000 1.192 628 D HN 0.759 nan 8.370 nan 0.000 0.438 629 G N -0.356 108.427 108.800 -0.028 0.000 2.432 629 G HA2 0.012 3.967 3.960 -0.007 0.000 0.239 629 G HA3 0.012 3.967 3.960 -0.007 0.000 0.239 629 G C -0.161 174.807 174.900 0.114 0.000 1.291 629 G CA 0.010 45.059 45.100 -0.085 0.000 0.863 629 G HN 0.804 nan 8.290 nan 0.000 0.560 630 H N -1.070 118.100 119.070 0.167 0.000 2.677 630 H HA -0.212 4.339 4.556 -0.007 0.000 0.321 630 H C -0.387 175.294 175.328 0.588 0.000 1.171 630 H CA 1.292 57.499 56.048 0.265 0.000 1.139 630 H CB -1.458 28.433 29.762 0.215 0.000 1.515 630 H HN 0.669 nan 8.280 nan 0.000 0.423 631 Y N -1.489 119.062 120.300 0.418 0.000 2.840 631 Y HA 0.630 5.175 4.550 -0.008 0.000 0.324 631 Y C 0.196 176.271 175.900 0.292 0.000 1.378 631 Y CA -0.232 58.120 58.100 0.420 0.000 1.077 631 Y CB 1.943 40.705 38.460 0.504 0.000 1.361 631 Y HN 0.234 nan 8.280 nan 0.000 0.459 632 G N 0.252 109.036 108.800 -0.027 0.000 2.608 632 G HA2 0.679 4.635 3.960 -0.007 0.000 0.291 632 G HA3 0.679 4.635 3.960 -0.007 0.000 0.291 632 G C -2.258 172.644 174.900 0.002 0.000 1.425 632 G CA -0.270 44.856 45.100 0.045 0.000 0.787 632 G HN 0.903 nan 8.290 nan 0.000 0.484 633 A N -0.905 121.930 122.820 0.024 0.000 2.454 633 A HA 0.794 5.110 4.320 -0.007 0.000 0.302 633 A C -1.160 176.400 177.584 -0.040 0.000 1.079 633 A CA -0.652 51.397 52.037 0.020 0.000 0.731 633 A CB 2.172 21.198 19.000 0.045 0.000 1.299 633 A HN 1.424 nan 8.150 nan 0.000 0.413 634 V N 2.825 122.717 119.914 -0.035 0.000 2.320 634 V HA 0.233 4.348 4.120 -0.007 0.000 0.268 634 V C -0.586 175.461 176.094 -0.078 0.000 1.021 634 V CA -0.023 62.228 62.300 -0.082 0.000 0.813 634 V CB 0.535 32.315 31.823 -0.071 0.000 1.054 634 V HN 0.686 nan 8.190 nan 0.000 0.444 635 L N 4.352 125.519 121.223 -0.093 0.000 2.363 635 L HA 0.649 4.985 4.340 -0.007 0.000 0.286 635 L C 0.701 177.504 176.870 -0.112 0.000 1.106 635 L CA 0.290 55.093 54.840 -0.062 0.000 0.859 635 L CB 0.366 42.383 42.059 -0.070 0.000 1.223 635 L HN 0.640 nan 8.230 nan 0.000 0.446 636 A N 4.534 127.282 122.820 -0.121 0.000 2.330 636 A HA 0.862 5.177 4.320 -0.007 0.000 0.329 636 A C -0.502 177.048 177.584 -0.058 0.000 1.135 636 A CA -0.453 51.461 52.037 -0.204 0.000 0.817 636 A CB 1.751 20.415 19.000 -0.560 0.000 1.269 636 A HN 0.728 nan 8.150 nan 0.000 0.469 637 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 637 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 637 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 637 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 637 Q HN 0.000 nan 8.270 nan 0.000 0.481