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 2tpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFLAQEIIRK KRDGHALSDE EIRFFINGIR DNTISEGQIA ALAMTIFFHD DATA SEQUENCE MTMPERVSLT MAMRDSGTVL DWKSLHLNGP IVDKHSTGGV GDVTSLMLGP DATA SEQUENCE MVAACGGYIP MISGRGLGHT GGTLDKLESI PGFDIFPDDN RFREIIKDVG DATA SEQUENCE VAIIGQTSSL APADKRFYAT RDITATVDSI PLITASILAK KLAEGLDALV DATA SEQUENCE MDVKVGSGAF MPTYELSEAL AEAIVGVANG AGVRTTALLT DMNQVLASSA DATA SEQUENCE GNAVEVREAV QFLTGEYRNP RLFDVTMALC VEMLISGKLA KDDAEARAKL DATA SEQUENCE QAVLDNGKAA EVFGRMVAAQ KGPTDFVENY AKYLPTAMLT KAVYADTEGF DATA SEQUENCE VSEMDTRALG MAVVAMGGGR RQASDTIDYS VGFTDMARLG DQVDGQRPLA DATA SEQUENCE VIHAKDENNW QEAAKAVKAA IKLADKAPES TPTVYRRISE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.667 176.870 -0.338 0.000 1.165 1 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 1 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 2 F N -0.292 119.275 119.950 -0.639 0.000 2.901 2 F HA 0.642 5.168 4.527 -0.000 0.000 0.329 2 F C -1.020 174.417 175.800 -0.606 0.000 1.185 2 F CA -0.562 56.835 58.000 -1.004 0.000 1.114 2 F CB -0.134 38.571 39.000 -0.492 0.000 1.199 2 F HN 0.051 nan 8.300 nan 0.000 0.513 3 L N 1.340 122.249 121.223 -0.523 0.000 2.372 3 L HA 0.697 5.037 4.340 -0.001 0.000 0.273 3 L C 1.260 178.192 176.870 0.104 0.000 0.989 3 L CA -0.771 53.977 54.840 -0.152 0.000 0.841 3 L CB 2.025 43.929 42.059 -0.258 0.000 1.225 3 L HN 0.207 nan 8.230 nan 0.000 0.414 4 A N 2.713 125.694 122.820 0.268 0.000 1.873 4 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 4 A C 1.856 179.585 177.584 0.243 0.000 1.193 4 A CA 1.966 54.177 52.037 0.291 0.000 0.629 4 A CB -0.301 18.737 19.000 0.063 0.000 0.826 4 A HN 0.861 nan 8.150 nan 0.000 0.447 5 Q N -0.227 119.649 119.800 0.127 0.000 2.077 5 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 5 Q C 1.970 178.015 176.000 0.076 0.000 0.989 5 Q CA 2.067 57.925 55.803 0.091 0.000 0.853 5 Q CB -0.328 28.436 28.738 0.044 0.000 0.907 5 Q HN 0.814 nan 8.270 nan 0.000 0.418 6 E N 0.071 120.291 120.200 0.033 0.000 2.077 6 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 6 E C 1.951 178.575 176.600 0.039 0.000 0.989 6 E CA 1.076 57.473 56.400 -0.005 0.000 0.800 6 E CB -0.157 29.485 29.700 -0.097 0.000 0.746 6 E HN 0.398 nan 8.360 nan 0.000 0.452 7 I N 0.823 121.457 120.570 0.108 0.000 2.353 7 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 7 I C 2.312 178.502 176.117 0.122 0.000 1.119 7 I CA 0.871 62.261 61.300 0.149 0.000 1.417 7 I CB -0.192 37.994 38.000 0.309 0.000 1.078 7 I HN 0.101 nan 8.210 nan 0.000 0.421 8 I N 0.539 121.201 120.570 0.154 0.000 2.252 8 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 8 I C 2.791 178.963 176.117 0.091 0.000 1.102 8 I CA 1.278 62.639 61.300 0.103 0.000 1.385 8 I CB -0.392 37.692 38.000 0.140 0.000 1.064 8 I HN 0.188 nan 8.210 nan 0.000 0.414 9 R N 1.551 122.103 120.500 0.088 0.000 2.075 9 R HA -0.209 4.131 4.340 -0.001 0.000 0.232 9 R C 2.355 178.722 176.300 0.111 0.000 1.126 9 R CA 1.593 57.742 56.100 0.081 0.000 0.963 9 R CB -0.131 30.201 30.300 0.053 0.000 0.858 9 R HN 0.191 nan 8.270 nan 0.000 0.435 10 K N 0.423 120.882 120.400 0.098 0.000 2.009 10 K HA -0.232 4.087 4.320 -0.001 0.000 0.210 10 K C 2.018 178.754 176.600 0.226 0.000 1.049 10 K CA 1.897 58.262 56.287 0.131 0.000 0.929 10 K CB -0.070 32.458 32.500 0.047 0.000 0.714 10 K HN -0.080 nan 8.250 nan 0.000 0.440 11 K N 1.282 121.775 120.400 0.154 0.000 2.097 11 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 11 K C 2.094 178.836 176.600 0.236 0.000 1.050 11 K CA 1.387 57.770 56.287 0.161 0.000 0.938 11 K CB -0.248 32.317 32.500 0.108 0.000 0.718 11 K HN 0.169 nan 8.250 nan 0.000 0.442 12 R N 0.380 120.997 120.500 0.194 0.000 2.105 12 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 12 R C 0.279 176.728 176.300 0.249 0.000 1.135 12 R CA 1.946 58.164 56.100 0.197 0.000 0.967 12 R CB -0.164 30.201 30.300 0.108 0.000 0.861 12 R HN 0.160 nan 8.270 nan 0.000 0.442 13 D N -0.686 119.816 120.400 0.170 0.000 2.352 13 D HA 0.119 4.759 4.640 -0.001 0.000 0.236 13 D C 0.633 176.757 176.300 -0.292 0.000 1.148 13 D CA 0.852 54.881 54.000 0.048 0.000 0.844 13 D CB 0.525 41.429 40.800 0.173 0.000 0.933 13 D HN 0.542 nan 8.370 nan 0.000 0.507 14 G N 1.104 109.695 108.800 -0.347 0.000 2.155 14 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 14 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 14 G C 0.029 174.660 174.900 -0.449 0.000 0.983 14 G CA 0.051 44.719 45.100 -0.719 0.000 0.676 14 G HN 0.476 nan 8.290 nan 0.000 0.528 15 H N 0.351 119.369 119.070 -0.087 0.000 2.548 15 H HA 0.617 5.174 4.556 0.001 0.000 0.331 15 H C 0.742 176.058 175.328 -0.019 0.000 1.093 15 H CA 0.213 56.234 56.048 -0.046 0.000 1.367 15 H CB 1.447 31.196 29.762 -0.022 0.000 1.455 15 H HN 0.512 nan 8.280 nan 0.000 0.519 16 A N 4.515 127.394 122.820 0.099 0.000 2.404 16 A HA 0.245 4.565 4.320 -0.001 0.000 0.273 16 A C 0.102 177.731 177.584 0.074 0.000 1.144 16 A CA -0.596 51.480 52.037 0.065 0.000 0.806 16 A CB -0.252 18.773 19.000 0.041 0.000 1.080 16 A HN 0.649 nan 8.150 nan 0.000 0.509 17 L N 2.489 123.753 121.223 0.069 0.000 2.467 17 L HA 0.227 4.567 4.340 -0.001 0.000 0.270 17 L C 1.184 178.091 176.870 0.063 0.000 1.205 17 L CA -0.197 54.684 54.840 0.067 0.000 0.828 17 L CB 0.606 42.705 42.059 0.066 0.000 1.101 17 L HN 0.879 nan 8.230 nan 0.000 0.479 18 S N -0.779 114.961 115.700 0.066 0.000 2.646 18 S HA 0.110 4.579 4.470 -0.001 0.000 0.276 18 S C 0.488 175.135 174.600 0.079 0.000 1.222 18 S CA -0.659 57.578 58.200 0.062 0.000 1.014 18 S CB 1.822 65.054 63.200 0.054 0.000 0.991 18 S HN 0.723 nan 8.310 nan 0.000 0.533 19 D N 0.917 121.359 120.400 0.071 0.000 2.116 19 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 19 D C 1.510 177.874 176.300 0.106 0.000 0.998 19 D CA 1.898 55.946 54.000 0.080 0.000 0.836 19 D CB -0.171 40.667 40.800 0.064 0.000 0.951 19 D HN 0.705 nan 8.370 nan 0.000 0.449 20 E N 0.169 120.430 120.200 0.101 0.000 2.160 20 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 20 E C 2.046 178.757 176.600 0.185 0.000 0.991 20 E CA 1.079 57.553 56.400 0.124 0.000 0.810 20 E CB -0.096 29.659 29.700 0.092 0.000 0.742 20 E HN 0.540 nan 8.360 nan 0.000 0.466 21 E N -0.251 120.056 120.200 0.178 0.000 2.076 21 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 21 E C 2.118 178.919 176.600 0.335 0.000 0.979 21 E CA 0.535 57.090 56.400 0.258 0.000 0.807 21 E CB -0.049 29.757 29.700 0.176 0.000 0.761 21 E HN 0.231 nan 8.360 nan 0.000 0.454 22 I N 1.065 121.769 120.570 0.223 0.000 2.099 22 I HA -0.291 3.878 4.170 -0.001 0.000 0.239 22 I C 2.553 178.808 176.117 0.231 0.000 1.066 22 I CA 0.949 62.372 61.300 0.204 0.000 1.324 22 I CB -0.249 37.831 38.000 0.134 0.000 1.037 22 I HN 0.040 nan 8.210 nan 0.000 0.401 23 R N 0.383 120.999 120.500 0.193 0.000 2.113 23 R HA -0.254 4.086 4.340 -0.001 0.000 0.244 23 R C 2.254 178.669 176.300 0.192 0.000 1.142 23 R CA 1.944 58.145 56.100 0.169 0.000 0.953 23 R CB -1.339 29.050 30.300 0.148 0.000 0.860 23 R HN 0.357 nan 8.270 nan 0.000 0.438 24 F N 0.567 120.595 119.950 0.130 0.000 2.046 24 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 24 F C 2.223 178.093 175.800 0.117 0.000 1.123 24 F CA 1.346 59.414 58.000 0.115 0.000 1.199 24 F CB -0.873 38.204 39.000 0.128 0.000 0.972 24 F HN -0.058 nan 8.300 nan 0.000 0.474 25 F N 0.498 120.310 119.950 -0.230 0.000 2.065 25 F HA -0.235 4.293 4.527 0.000 0.000 0.298 25 F C 2.106 177.754 175.800 -0.254 0.000 1.112 25 F CA 1.877 59.681 58.000 -0.327 0.000 1.212 25 F CB -0.638 38.338 39.000 -0.039 0.000 0.975 25 F HN -0.004 nan 8.300 nan 0.000 0.476 26 I N 0.658 121.327 120.570 0.165 0.000 2.179 26 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 26 I C 2.139 178.249 176.117 -0.011 0.000 1.088 26 I CA 1.300 62.675 61.300 0.126 0.000 1.357 26 I CB -1.047 37.055 38.000 0.171 0.000 1.051 26 I HN 0.147 nan 8.210 nan 0.000 0.409 27 N N 0.663 119.332 118.700 -0.052 0.000 2.149 27 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 27 N C 1.990 177.399 175.510 -0.169 0.000 1.019 27 N CA 1.557 54.562 53.050 -0.075 0.000 0.857 27 N CB -0.705 37.762 38.487 -0.034 0.000 0.997 27 N HN 0.484 nan 8.380 nan 0.000 0.426 28 G N 1.292 109.880 108.800 -0.354 0.000 2.418 28 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 28 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 28 G C 1.703 176.414 174.900 -0.317 0.000 1.158 28 G CA 0.317 45.155 45.100 -0.438 0.000 0.771 28 G HN 0.255 nan 8.290 nan 0.000 0.545 29 I N 0.156 120.558 120.570 -0.280 0.000 2.163 29 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 29 I C 2.839 178.895 176.117 -0.102 0.000 1.085 29 I CA 1.392 62.583 61.300 -0.181 0.000 1.347 29 I CB -0.260 37.682 38.000 -0.097 0.000 1.044 29 I HN 0.125 nan 8.210 nan 0.000 0.408 30 R N 0.975 121.434 120.500 -0.068 0.000 2.081 30 R HA -0.244 4.096 4.340 -0.001 0.000 0.235 30 R C 1.758 178.027 176.300 -0.053 0.000 1.131 30 R CA 2.306 58.383 56.100 -0.038 0.000 0.960 30 R CB -0.319 29.970 30.300 -0.018 0.000 0.856 30 R HN 0.267 nan 8.270 nan 0.000 0.436 31 D N -0.218 120.135 120.400 -0.077 0.000 2.371 31 D HA -0.088 4.551 4.640 -0.001 0.000 0.221 31 D C 0.090 176.344 176.300 -0.076 0.000 0.986 31 D CA 0.517 54.474 54.000 -0.071 0.000 0.899 31 D CB -0.018 40.735 40.800 -0.079 0.000 0.902 31 D HN 0.302 nan 8.370 nan 0.000 0.530 32 N N -1.469 117.175 118.700 -0.093 0.000 2.800 32 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 32 N C 0.381 175.831 175.510 -0.100 0.000 1.078 32 N CA 1.098 54.095 53.050 -0.088 0.000 0.804 32 N CB -1.159 37.293 38.487 -0.058 0.000 1.135 32 N HN 0.360 nan 8.380 nan 0.000 0.565 33 T N -1.943 112.532 114.554 -0.131 0.000 3.054 33 T HA 0.178 4.527 4.350 -0.001 0.000 0.259 33 T C 1.090 175.683 174.700 -0.178 0.000 1.092 33 T CA 0.215 62.240 62.100 -0.126 0.000 1.121 33 T CB 0.659 69.458 68.868 -0.114 0.000 0.912 33 T HN 0.119 nan 8.240 nan 0.000 0.489 34 I N 3.785 124.195 120.570 -0.267 0.000 2.365 34 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 34 I C 0.871 176.859 176.117 -0.216 0.000 1.004 34 I CA -0.662 60.429 61.300 -0.348 0.000 1.311 34 I CB 0.826 38.461 38.000 -0.610 0.000 1.401 34 I HN 0.277 nan 8.210 nan 0.000 0.491 35 S N 4.626 120.232 115.700 -0.157 0.000 2.632 35 S HA 0.204 4.674 4.470 -0.001 0.000 0.267 35 S C 1.037 175.590 174.600 -0.078 0.000 1.276 35 S CA -0.511 57.633 58.200 -0.094 0.000 0.998 35 S CB 1.802 64.966 63.200 -0.059 0.000 0.953 35 S HN 0.693 nan 8.310 nan 0.000 0.547 36 E N 1.434 121.601 120.200 -0.055 0.000 2.085 36 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 36 E C 1.997 178.582 176.600 -0.025 0.000 0.994 36 E CA 1.354 57.729 56.400 -0.042 0.000 0.801 36 E CB -1.022 28.661 29.700 -0.028 0.000 0.743 36 E HN 0.917 nan 8.360 nan 0.000 0.453 37 G N 0.412 109.203 108.800 -0.015 0.000 2.450 37 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 37 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 37 G C 1.414 176.328 174.900 0.023 0.000 1.130 37 G CA 0.760 45.861 45.100 0.002 0.000 0.760 37 G HN 0.323 nan 8.290 nan 0.000 0.557 38 Q N -0.492 119.323 119.800 0.026 0.000 2.245 38 Q HA 0.171 4.510 4.340 -0.001 0.000 0.201 38 Q C 2.478 178.586 176.000 0.181 0.000 0.955 38 Q CA 0.388 56.252 55.803 0.103 0.000 0.870 38 Q CB 0.010 28.781 28.738 0.054 0.000 0.945 38 Q HN 0.540 nan 8.270 nan 0.000 0.461 39 I N 0.362 120.963 120.570 0.051 0.000 2.406 39 I HA -0.164 4.006 4.170 -0.001 0.000 0.249 39 I C 2.361 178.449 176.117 -0.048 0.000 1.122 39 I CA 0.681 61.946 61.300 -0.059 0.000 1.431 39 I CB -0.324 37.540 38.000 -0.226 0.000 1.087 39 I HN 0.111 nan 8.210 nan 0.000 0.424 40 A N 1.094 123.913 122.820 -0.001 0.000 1.902 40 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 40 A C 2.563 180.173 177.584 0.043 0.000 1.181 40 A CA 1.890 53.940 52.037 0.022 0.000 0.623 40 A CB -0.774 18.232 19.000 0.010 0.000 0.818 40 A HN 0.408 nan 8.150 nan 0.000 0.443 41 A N -0.551 122.299 122.820 0.051 0.000 1.855 41 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 41 A C 2.165 179.786 177.584 0.061 0.000 1.191 41 A CA 1.692 53.767 52.037 0.063 0.000 0.613 41 A CB -0.719 18.323 19.000 0.069 0.000 0.829 41 A HN 0.632 nan 8.150 nan 0.000 0.442 42 L N -0.165 121.072 121.223 0.022 0.000 2.012 42 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 42 L C 2.761 179.657 176.870 0.042 0.000 1.073 42 L CA 2.267 57.071 54.840 -0.060 0.000 0.748 42 L CB -0.696 41.131 42.059 -0.387 0.000 0.891 42 L HN 0.369 nan 8.230 nan 0.000 0.431 43 A N -0.990 121.893 122.820 0.106 0.000 1.917 43 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 43 A C 2.319 179.999 177.584 0.159 0.000 1.182 43 A CA 2.392 54.552 52.037 0.205 0.000 0.633 43 A CB -0.755 18.414 19.000 0.281 0.000 0.819 43 A HN 0.541 nan 8.150 nan 0.000 0.448 44 M N -0.372 119.304 119.600 0.127 0.000 2.374 44 M HA -0.041 4.439 4.480 -0.001 0.000 0.264 44 M C 1.795 178.282 176.300 0.311 0.000 1.067 44 M CA 1.978 57.377 55.300 0.165 0.000 1.103 44 M CB -0.675 32.015 32.600 0.149 0.000 1.402 44 M HN 0.351 nan 8.290 nan 0.000 0.444 45 T N -0.048 114.630 114.554 0.206 0.000 2.937 45 T HA 0.094 4.444 4.350 -0.001 0.000 0.260 45 T C 1.721 176.521 174.700 0.167 0.000 1.051 45 T CA 1.221 63.424 62.100 0.171 0.000 1.141 45 T CB -0.168 68.771 68.868 0.117 0.000 0.879 45 T HN 0.366 nan 8.240 nan 0.000 0.459 46 I N 0.552 121.216 120.570 0.158 0.000 2.614 46 I HA -0.070 4.100 4.170 -0.001 0.000 0.258 46 I C 1.951 178.141 176.117 0.122 0.000 1.189 46 I CA 0.927 62.307 61.300 0.133 0.000 1.462 46 I CB -0.256 37.810 38.000 0.111 0.000 1.092 46 I HN 0.183 nan 8.210 nan 0.000 0.442 47 F N 1.514 121.450 119.950 -0.022 0.000 2.053 47 F HA -0.196 4.332 4.527 0.001 0.000 0.292 47 F C 2.061 177.760 175.800 -0.167 0.000 1.125 47 F CA 1.653 59.570 58.000 -0.139 0.000 1.193 47 F CB -0.499 38.344 39.000 -0.261 0.000 0.996 47 F HN -0.132 nan 8.300 nan 0.000 0.470 48 F N -0.458 119.504 119.950 0.019 0.000 2.333 48 F HA -0.167 4.358 4.527 -0.004 0.000 0.300 48 F C 2.021 177.680 175.800 -0.235 0.000 1.083 48 F CA 1.458 59.346 58.000 -0.187 0.000 1.395 48 F CB -0.462 38.384 39.000 -0.255 0.000 1.056 48 F HN 0.176 nan 8.300 nan 0.000 0.529 49 H N -2.068 117.074 119.070 0.121 0.000 3.170 49 H HA 0.129 4.684 4.556 -0.003 0.000 0.264 49 H C 0.637 175.960 175.328 -0.009 0.000 1.113 49 H CA 0.086 56.161 56.048 0.045 0.000 1.194 49 H CB -0.138 29.655 29.762 0.052 0.000 1.553 49 H HN 0.089 nan 8.280 nan 0.000 0.538 50 D N 0.365 120.805 120.400 0.066 0.000 4.488 50 D HA -0.236 4.404 4.640 -0.001 0.000 0.303 50 D C -0.291 176.036 176.300 0.045 0.000 2.374 50 D CA 1.083 55.090 54.000 0.012 0.000 1.117 50 D CB 0.093 40.878 40.800 -0.026 0.000 1.102 50 D HN 0.157 nan 8.370 nan 0.000 1.284 51 M N -0.138 119.474 119.600 0.021 0.000 2.531 51 M HA 0.253 4.732 4.480 -0.001 0.000 0.286 51 M C 0.103 176.410 176.300 0.012 0.000 1.232 51 M CA -0.669 54.646 55.300 0.025 0.000 0.877 51 M CB 2.246 34.862 32.600 0.026 0.000 1.726 51 M HN 0.505 nan 8.290 nan 0.000 0.463 52 T N -1.103 113.459 114.554 0.014 0.000 2.828 52 T HA 0.208 4.558 4.350 -0.001 0.000 0.290 52 T C 1.144 175.850 174.700 0.010 0.000 1.019 52 T CA -0.682 61.423 62.100 0.009 0.000 1.031 52 T CB 0.812 69.686 68.868 0.010 0.000 1.001 52 T HN 0.671 nan 8.240 nan 0.000 0.531 53 M N 1.692 121.297 119.600 0.008 0.000 2.082 53 M HA -0.025 4.454 4.480 -0.001 0.000 0.258 53 M C -0.580 175.728 176.300 0.014 0.000 1.069 53 M CA 1.375 56.680 55.300 0.009 0.000 1.102 53 M CB -2.055 30.549 32.600 0.007 0.000 1.336 53 M HN 0.632 nan 8.290 nan 0.000 0.404 54 P HA -0.184 nan 4.420 nan 0.000 0.215 54 P C 0.927 178.243 177.300 0.027 0.000 1.153 54 P CA 1.722 64.835 63.100 0.021 0.000 0.853 54 P CB -0.478 31.235 31.700 0.022 0.000 0.788 55 E N 0.223 120.440 120.200 0.028 0.000 2.208 55 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 55 E C 2.194 178.812 176.600 0.031 0.000 0.988 55 E CA 0.324 56.745 56.400 0.035 0.000 0.828 55 E CB -0.495 29.228 29.700 0.039 0.000 0.763 55 E HN 0.176 nan 8.360 nan 0.000 0.478 56 R N 0.890 121.403 120.500 0.022 0.000 2.066 56 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 56 R C 2.444 178.753 176.300 0.016 0.000 1.131 56 R CA 1.466 57.575 56.100 0.014 0.000 0.955 56 R CB -0.284 30.021 30.300 0.008 0.000 0.851 56 R HN 0.074 nan 8.270 nan 0.000 0.432 57 V N 0.424 120.349 119.914 0.019 0.000 2.407 57 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 57 V C 2.105 178.216 176.094 0.028 0.000 1.055 57 V CA 1.827 64.139 62.300 0.020 0.000 1.049 57 V CB -0.289 31.546 31.823 0.020 0.000 0.662 57 V HN 0.290 nan 8.190 nan 0.000 0.455 58 S N 0.130 115.852 115.700 0.036 0.000 2.368 58 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 58 S C 1.880 176.514 174.600 0.056 0.000 1.030 58 S CA 1.621 59.850 58.200 0.049 0.000 0.999 58 S CB -0.391 62.844 63.200 0.058 0.000 0.844 58 S HN 0.441 nan 8.310 nan 0.000 0.459 59 L N 2.198 123.452 121.223 0.052 0.000 1.989 59 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 59 L C 2.698 179.593 176.870 0.040 0.000 1.071 59 L CA 2.543 57.417 54.840 0.057 0.000 0.749 59 L CB -1.605 40.474 42.059 0.035 0.000 0.890 59 L HN 0.522 nan 8.230 nan 0.000 0.431 60 T N -3.328 111.237 114.554 0.018 0.000 2.652 60 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 60 T C 1.945 176.658 174.700 0.021 0.000 1.039 60 T CA 1.753 63.858 62.100 0.008 0.000 1.153 60 T CB -0.521 68.346 68.868 -0.001 0.000 0.863 60 T HN 0.228 nan 8.240 nan 0.000 0.428 61 M N 1.851 121.468 119.600 0.028 0.000 2.080 61 M HA 0.066 4.545 4.480 -0.001 0.000 0.260 61 M C 2.934 179.258 176.300 0.041 0.000 1.068 61 M CA 1.867 57.187 55.300 0.032 0.000 1.109 61 M CB -1.772 30.849 32.600 0.034 0.000 1.342 61 M HN 0.550 nan 8.290 nan 0.000 0.405 62 A N 0.123 122.976 122.820 0.055 0.000 1.902 62 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 62 A C 2.249 179.874 177.584 0.068 0.000 1.181 62 A CA 1.586 53.664 52.037 0.070 0.000 0.623 62 A CB -0.505 18.553 19.000 0.096 0.000 0.818 62 A HN 0.463 nan 8.150 nan 0.000 0.443 63 M N -1.084 118.557 119.600 0.069 0.000 2.132 63 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 63 M C 2.397 178.721 176.300 0.041 0.000 1.065 63 M CA 1.844 57.185 55.300 0.068 0.000 1.122 63 M CB -0.721 31.913 32.600 0.055 0.000 1.365 63 M HN 0.613 nan 8.290 nan 0.000 0.411 64 R N 0.863 121.380 120.500 0.029 0.000 2.091 64 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 64 R C 1.087 177.399 176.300 0.021 0.000 1.136 64 R CA 2.051 58.163 56.100 0.020 0.000 0.959 64 R CB -0.163 30.148 30.300 0.017 0.000 0.856 64 R HN 0.285 nan 8.270 nan 0.000 0.437 65 D N 0.082 120.498 120.400 0.026 0.000 2.347 65 D HA -0.061 4.579 4.640 -0.001 0.000 0.213 65 D C 1.586 177.898 176.300 0.021 0.000 0.985 65 D CA 1.117 55.130 54.000 0.022 0.000 0.879 65 D CB 0.178 40.993 40.800 0.026 0.000 0.919 65 D HN 0.362 nan 8.370 nan 0.000 0.526 66 S N -0.658 115.058 115.700 0.028 0.000 2.584 66 S HA 0.131 4.600 4.470 -0.001 0.000 0.240 66 S C 1.076 175.683 174.600 0.012 0.000 0.975 66 S CA 0.490 58.704 58.200 0.024 0.000 0.949 66 S CB 0.082 63.304 63.200 0.037 0.000 0.761 66 S HN 0.232 nan 8.310 nan 0.000 0.536 67 G N -0.191 108.614 108.800 0.008 0.000 2.871 67 G HA2 0.520 4.479 3.960 -0.001 0.000 0.282 67 G HA3 0.520 4.479 3.960 -0.001 0.000 0.282 67 G C -1.149 173.747 174.900 -0.008 0.000 1.212 67 G CA -0.501 44.598 45.100 -0.002 0.000 0.812 67 G HN 0.192 nan 8.290 nan 0.000 0.547 68 T N 0.179 114.725 114.554 -0.014 0.000 2.913 68 T HA 0.509 4.859 4.350 -0.001 0.000 0.297 68 T C -0.463 174.227 174.700 -0.017 0.000 1.029 68 T CA 0.046 62.133 62.100 -0.023 0.000 1.104 68 T CB 1.555 70.405 68.868 -0.030 0.000 0.964 68 T HN 0.408 nan 8.240 nan 0.000 0.532 69 V N 4.040 123.936 119.914 -0.031 0.000 2.525 69 V HA 0.332 4.451 4.120 -0.001 0.000 0.299 69 V C 0.009 176.058 176.094 -0.076 0.000 1.034 69 V CA -0.904 61.381 62.300 -0.025 0.000 0.863 69 V CB 1.511 33.325 31.823 -0.016 0.000 0.999 69 V HN 0.732 nan 8.190 nan 0.000 0.423 70 L N 4.038 125.211 121.223 -0.084 0.000 2.461 70 L HA 0.395 4.734 4.340 -0.001 0.000 0.272 70 L C 0.186 176.828 176.870 -0.380 0.000 1.197 70 L CA 0.399 55.071 54.840 -0.280 0.000 0.836 70 L CB 0.393 42.297 42.059 -0.259 0.000 1.105 70 L HN 0.619 nan 8.230 nan 0.000 0.477 71 D N 1.385 121.426 120.400 -0.597 0.000 2.757 71 D HA 0.177 4.816 4.640 -0.001 0.000 0.249 71 D C -0.638 175.279 176.300 -0.638 0.000 1.168 71 D CA -0.438 53.301 54.000 -0.436 0.000 0.870 71 D CB 1.326 41.977 40.800 -0.248 0.000 1.411 71 D HN 0.409 nan 8.370 nan 0.000 0.525 72 W N 3.156 124.393 121.300 -0.104 0.000 3.132 72 W HA 0.254 4.913 4.660 -0.001 0.000 0.364 72 W C 1.893 178.288 176.519 -0.207 0.000 1.129 72 W CA -0.394 56.856 57.345 -0.157 0.000 1.815 72 W CB 0.620 29.981 29.460 -0.165 0.000 1.099 72 W HN 0.282 nan 8.180 nan 0.000 0.605 73 K N 0.261 120.611 120.400 -0.082 0.000 2.148 73 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 73 K C 1.946 178.251 176.600 -0.492 0.000 1.050 73 K CA 1.620 57.779 56.287 -0.213 0.000 0.942 73 K CB -0.232 32.176 32.500 -0.152 0.000 0.724 73 K HN -0.016 nan 8.250 nan 0.000 0.446 74 S N 1.801 117.297 115.700 -0.339 0.000 2.359 74 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 74 S C 1.910 176.337 174.600 -0.289 0.000 1.035 74 S CA 1.140 59.149 58.200 -0.318 0.000 1.018 74 S CB -0.309 62.792 63.200 -0.164 0.000 0.876 74 S HN 0.209 nan 8.310 nan 0.000 0.448 75 L N 0.135 121.260 121.223 -0.164 0.000 2.265 75 L HA -0.031 4.308 4.340 -0.001 0.000 0.215 75 L C 0.274 177.142 176.870 -0.004 0.000 1.117 75 L CA 0.863 55.674 54.840 -0.047 0.000 0.782 75 L CB -0.835 41.226 42.059 0.002 0.000 0.914 75 L HN 0.430 nan 8.230 nan 0.000 0.441 76 H N -1.244 117.809 119.070 -0.029 0.000 2.770 76 H HA -0.131 4.424 4.556 -0.001 0.000 0.309 76 H C -0.135 175.146 175.328 -0.079 0.000 1.206 76 H CA -0.162 55.863 56.048 -0.038 0.000 1.147 76 H CB -2.011 27.737 29.762 -0.022 0.000 1.422 76 H HN 0.212 nan 8.280 nan 0.000 0.420 77 L N 0.726 121.885 121.223 -0.106 0.000 2.600 77 L HA 0.031 4.371 4.340 -0.001 0.000 0.278 77 L C 1.148 177.932 176.870 -0.144 0.000 1.139 77 L CA 0.019 54.677 54.840 -0.304 0.000 0.933 77 L CB 0.118 41.680 42.059 -0.828 0.000 1.266 77 L HN 0.325 nan 8.230 nan 0.000 0.471 78 N N 3.666 122.366 118.700 -0.000 0.000 2.819 78 N HA 0.320 5.059 4.740 -0.001 0.000 0.284 78 N C -0.181 175.417 175.510 0.147 0.000 1.196 78 N CA 0.141 53.229 53.050 0.064 0.000 1.114 78 N CB 0.339 38.865 38.487 0.065 0.000 1.437 78 N HN 0.788 nan 8.380 nan 0.000 0.518 79 G N 1.754 110.656 108.800 0.170 0.000 2.556 79 G HA2 0.214 4.173 3.960 -0.001 0.000 0.294 79 G HA3 0.214 4.173 3.960 -0.001 0.000 0.294 79 G C -3.278 171.768 174.900 0.244 0.000 1.516 79 G CA -0.854 44.420 45.100 0.291 0.000 0.824 79 G HN 0.124 nan 8.290 nan 0.000 0.535 80 P HA 0.326 nan 4.420 nan 0.000 0.271 80 P C -0.328 177.030 177.300 0.097 0.000 1.218 80 P CA -0.277 62.878 63.100 0.092 0.000 0.780 80 P CB 1.312 33.039 31.700 0.045 0.000 0.901 81 I N 3.426 123.998 120.570 0.004 0.000 2.310 81 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 81 I C 0.458 176.547 176.117 -0.046 0.000 1.073 81 I CA -0.552 60.691 61.300 -0.094 0.000 1.216 81 I CB 0.395 38.278 38.000 -0.194 0.000 1.415 81 I HN 0.076 nan 8.210 nan 0.000 0.480 82 V N 5.103 124.993 119.914 -0.041 0.000 3.046 82 V HA 0.717 4.836 4.120 -0.001 0.000 0.316 82 V C -0.530 175.552 176.094 -0.020 0.000 1.104 82 V CA -0.638 61.650 62.300 -0.019 0.000 1.006 82 V CB 3.007 34.819 31.823 -0.017 0.000 1.058 82 V HN 0.643 nan 8.190 nan 0.000 0.440 83 D N 0.573 120.974 120.400 0.002 0.000 2.653 83 D HA 0.409 5.048 4.640 -0.001 0.000 0.258 83 D C -1.581 174.735 176.300 0.027 0.000 1.252 83 D CA -0.552 53.459 54.000 0.017 0.000 0.777 83 D CB 2.171 42.995 40.800 0.039 0.000 1.339 83 D HN 0.582 nan 8.370 nan 0.000 0.422 84 K N 1.022 121.444 120.400 0.037 0.000 2.395 84 K HA 0.594 4.914 4.320 -0.001 0.000 0.247 84 K C -1.726 174.936 176.600 0.104 0.000 0.973 84 K CA -0.426 55.888 56.287 0.045 0.000 0.828 84 K CB 1.676 34.178 32.500 0.003 0.000 1.272 84 K HN 0.677 nan 8.250 nan 0.000 0.439 85 H N -0.797 118.261 119.070 -0.020 0.000 3.012 85 H HA 0.461 5.017 4.556 -0.001 0.000 0.367 85 H C -1.875 173.436 175.328 -0.029 0.000 1.211 85 H CA -0.282 55.750 56.048 -0.026 0.000 1.139 85 H CB 2.020 31.768 29.762 -0.024 0.000 1.838 85 H HN 0.583 nan 8.280 nan 0.000 0.550 86 S N 0.651 115.871 115.700 -0.800 0.000 2.569 86 S HA 0.284 4.754 4.470 -0.001 0.000 0.280 86 S C 0.437 174.684 174.600 -0.588 0.000 1.111 86 S CA -0.036 57.875 58.200 -0.481 0.000 0.887 86 S CB 1.031 64.067 63.200 -0.273 0.000 1.095 86 S HN 0.852 nan 8.310 nan 0.000 0.476 87 T N 0.632 115.034 114.554 -0.253 0.000 3.148 87 T HA 0.483 4.832 4.350 -0.001 0.000 0.253 87 T C 1.126 175.741 174.700 -0.142 0.000 1.134 87 T CA 0.441 62.451 62.100 -0.150 0.000 1.051 87 T CB -1.088 67.801 68.868 0.034 0.000 0.959 87 T HN 1.813 nan 8.240 nan 0.000 0.525 88 G N -0.931 107.769 108.800 -0.168 0.000 2.733 88 G HA2 0.413 4.372 3.960 -0.001 0.000 0.686 88 G HA3 0.413 4.372 3.960 -0.001 0.000 0.686 88 G C -0.152 174.704 174.900 -0.074 0.000 1.373 88 G CA -0.648 44.366 45.100 -0.142 0.000 0.838 88 G HN 1.393 nan 8.290 nan 0.000 0.588 89 G N -1.679 107.070 108.800 -0.084 0.000 2.494 89 G HA2 0.898 4.858 3.960 -0.001 0.000 0.308 89 G HA3 0.898 4.858 3.960 -0.001 0.000 0.308 89 G C -0.472 174.412 174.900 -0.026 0.000 1.263 89 G CA 0.623 45.716 45.100 -0.012 0.000 0.840 89 G HN 2.371 nan 8.290 nan 0.000 0.479 90 V N -1.372 118.568 119.914 0.043 0.000 2.459 90 V HA 0.751 4.871 4.120 -0.001 0.000 0.295 90 V C 1.011 177.129 176.094 0.040 0.000 1.029 90 V CA 0.872 63.198 62.300 0.044 0.000 0.874 90 V CB 0.701 32.587 31.823 0.105 0.000 0.985 90 V HN 2.881 nan 8.190 nan 0.000 0.438 91 G N 4.032 112.844 108.800 0.020 0.000 2.148 91 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 91 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 91 G C 0.101 174.997 174.900 -0.007 0.000 0.981 91 G CA 0.472 45.583 45.100 0.019 0.000 0.670 91 G HN 1.258 nan 8.290 nan 0.000 0.528 92 D N 0.271 120.655 120.400 -0.027 0.000 2.713 92 D HA 0.375 5.014 4.640 -0.001 0.000 0.229 92 D C 1.289 177.542 176.300 -0.078 0.000 1.136 92 D CA 0.115 54.084 54.000 -0.050 0.000 1.010 92 D CB 0.374 41.141 40.800 -0.056 0.000 1.084 92 D HN 0.164 nan 8.370 nan 0.000 0.495 93 V N 2.311 122.172 119.914 -0.089 0.000 3.563 93 V HA -0.059 4.061 4.120 -0.001 0.000 0.299 93 V C 1.998 177.986 176.094 -0.176 0.000 1.290 93 V CA 1.291 63.519 62.300 -0.120 0.000 1.201 93 V CB -0.804 30.951 31.823 -0.114 0.000 1.045 93 V HN 0.648 nan 8.190 nan 0.000 0.425 94 T N -2.381 112.071 114.554 -0.169 0.000 2.665 94 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 94 T C 1.992 176.577 174.700 -0.191 0.000 1.035 94 T CA 2.130 64.105 62.100 -0.208 0.000 1.151 94 T CB -0.665 68.109 68.868 -0.157 0.000 0.862 94 T HN 0.447 nan 8.240 nan 0.000 0.438 95 S N 1.514 117.133 115.700 -0.134 0.000 2.402 95 S HA 0.041 4.510 4.470 -0.001 0.000 0.233 95 S C 1.886 176.432 174.600 -0.090 0.000 1.030 95 S CA 1.217 59.360 58.200 -0.096 0.000 1.003 95 S CB -0.610 62.552 63.200 -0.063 0.000 0.813 95 S HN 0.506 nan 8.310 nan 0.000 0.477 96 L N -0.460 120.687 121.223 -0.126 0.000 2.291 96 L HA -0.034 4.305 4.340 -0.001 0.000 0.214 96 L C 1.947 178.685 176.870 -0.221 0.000 1.120 96 L CA 0.814 55.585 54.840 -0.115 0.000 0.799 96 L CB -0.407 41.562 42.059 -0.149 0.000 0.925 96 L HN 0.370 nan 8.230 nan 0.000 0.446 97 M N -1.094 118.336 119.600 -0.284 0.000 2.691 97 M HA 0.009 4.488 4.480 -0.001 0.000 0.261 97 M C 2.024 178.219 176.300 -0.174 0.000 1.227 97 M CA 0.914 56.031 55.300 -0.305 0.000 1.197 97 M CB -0.360 31.901 32.600 -0.565 0.000 1.294 97 M HN 0.026 nan 8.290 nan 0.000 0.508 98 L N 0.294 121.412 121.223 -0.176 0.000 2.043 98 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 98 L C 2.148 178.979 176.870 -0.066 0.000 1.075 98 L CA 2.043 56.813 54.840 -0.116 0.000 0.752 98 L CB -0.887 41.103 42.059 -0.114 0.000 0.891 98 L HN 0.395 nan 8.230 nan 0.000 0.432 99 G N -0.007 108.768 108.800 -0.041 0.000 2.587 99 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 99 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 99 G C -0.679 174.223 174.900 0.004 0.000 1.240 99 G CA 1.071 46.169 45.100 -0.003 0.000 0.794 99 G HN 0.382 nan 8.290 nan 0.000 0.580 100 P HA -0.082 nan 4.420 nan 0.000 0.215 100 P C 2.288 179.595 177.300 0.013 0.000 1.153 100 P CA 1.262 64.398 63.100 0.060 0.000 0.853 100 P CB -0.097 31.685 31.700 0.137 0.000 0.788 101 M N -1.184 118.413 119.600 -0.004 0.000 2.065 101 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 101 M C 2.023 178.301 176.300 -0.037 0.000 1.071 101 M CA 1.873 57.165 55.300 -0.013 0.000 1.109 101 M CB -1.214 31.374 32.600 -0.021 0.000 1.313 101 M HN -0.202 nan 8.290 nan 0.000 0.408 102 V N 0.457 120.340 119.914 -0.052 0.000 2.392 102 V HA -0.273 3.846 4.120 -0.001 0.000 0.249 102 V C 2.617 178.650 176.094 -0.102 0.000 1.059 102 V CA 1.986 64.245 62.300 -0.069 0.000 1.051 102 V CB -1.390 30.393 31.823 -0.067 0.000 0.658 102 V HN 0.550 nan 8.190 nan 0.000 0.455 103 A N 0.118 122.873 122.820 -0.107 0.000 1.902 103 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 103 A C 2.410 179.899 177.584 -0.158 0.000 1.181 103 A CA 1.976 53.911 52.037 -0.170 0.000 0.623 103 A CB -0.767 18.158 19.000 -0.126 0.000 0.818 103 A HN 0.593 nan 8.150 nan 0.000 0.443 104 A N -1.436 121.334 122.820 -0.085 0.000 2.070 104 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 104 A C 1.834 179.377 177.584 -0.068 0.000 1.159 104 A CA 1.488 53.489 52.037 -0.059 0.000 0.656 104 A CB -0.985 18.004 19.000 -0.019 0.000 0.800 104 A HN 0.593 nan 8.150 nan 0.000 0.453 105 C N -0.866 118.387 119.300 -0.079 0.000 2.559 105 C HA 0.485 4.944 4.460 -0.001 0.000 0.300 105 C C 1.875 176.809 174.990 -0.092 0.000 1.288 105 C CA 0.163 59.140 59.018 -0.069 0.000 1.699 105 C CB -1.305 26.402 27.740 -0.055 0.000 1.819 105 C HN 1.022 nan 8.230 nan 0.000 0.600 106 G N 0.323 109.033 108.800 -0.150 0.000 2.157 106 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.239 106 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.239 106 G C 0.326 175.060 174.900 -0.277 0.000 0.982 106 G CA -0.030 44.959 45.100 -0.185 0.000 0.650 106 G HN 0.778 nan 8.290 nan 0.000 0.527 107 G N -1.127 107.494 108.800 -0.297 0.000 2.522 107 G HA2 0.626 4.585 3.960 -0.001 0.000 0.304 107 G HA3 0.626 4.585 3.960 -0.001 0.000 0.304 107 G C -0.990 173.582 174.900 -0.547 0.000 1.210 107 G CA -0.971 43.967 45.100 -0.270 0.000 0.960 107 G HN 0.322 nan 8.290 nan 0.000 0.497 108 Y N -0.844 119.367 120.300 -0.149 0.000 2.338 108 Y HA 0.486 5.036 4.550 -0.001 0.000 0.333 108 Y C -0.274 175.470 175.900 -0.259 0.000 0.968 108 Y CA -0.547 57.413 58.100 -0.234 0.000 1.123 108 Y CB 2.284 40.549 38.460 -0.326 0.000 1.165 108 Y HN 0.231 nan 8.280 nan 0.000 0.452 109 I N 6.264 126.768 120.570 -0.110 0.000 2.464 109 I HA 0.296 4.465 4.170 -0.001 0.000 0.277 109 I C -2.376 173.701 176.117 -0.065 0.000 1.040 109 I CA -1.951 59.297 61.300 -0.087 0.000 1.153 109 I CB 1.537 39.516 38.000 -0.036 0.000 1.274 109 I HN 0.317 nan 8.210 nan 0.000 0.469 110 P HA 0.135 nan 4.420 nan 0.000 0.219 110 P C -0.122 177.377 177.300 0.331 0.000 1.832 110 P CA -0.331 62.875 63.100 0.177 0.000 1.014 110 P CB 0.300 32.066 31.700 0.110 0.000 1.939 111 M N 2.919 122.653 119.600 0.224 0.000 2.364 111 M HA 0.164 4.643 4.480 -0.001 0.000 0.342 111 M C -0.349 176.027 176.300 0.126 0.000 1.601 111 M CA 0.087 55.477 55.300 0.150 0.000 1.156 111 M CB -0.144 32.514 32.600 0.097 0.000 1.912 111 M HN 0.092 nan 8.290 nan 0.000 0.460 112 I N 4.441 125.069 120.570 0.096 0.000 2.313 112 I HA 0.126 4.296 4.170 -0.001 0.000 0.286 112 I C 0.407 176.540 176.117 0.026 0.000 1.091 112 I CA -0.201 61.115 61.300 0.027 0.000 1.216 112 I CB 0.887 38.906 38.000 0.031 0.000 1.434 112 I HN 0.677 nan 8.210 nan 0.000 0.487 113 S N 3.813 119.520 115.700 0.012 0.000 2.481 113 S HA 0.813 5.282 4.470 -0.001 0.000 0.267 113 S C 0.230 174.826 174.600 -0.005 0.000 1.174 113 S CA 0.058 58.269 58.200 0.018 0.000 1.027 113 S CB 1.351 64.552 63.200 0.003 0.000 1.117 113 S HN 0.658 nan 8.310 nan 0.000 0.495 114 G N -0.575 108.215 108.800 -0.016 0.000 2.870 114 G HA2 0.606 4.566 3.960 -0.001 0.000 0.299 114 G HA3 0.606 4.566 3.960 -0.001 0.000 0.299 114 G C -1.540 173.333 174.900 -0.044 0.000 1.324 114 G CA -0.753 44.328 45.100 -0.031 0.000 0.808 114 G HN 0.677 nan 8.290 nan 0.000 0.535 115 R N -1.124 119.349 120.500 -0.045 0.000 2.797 115 R HA 0.583 4.922 4.340 -0.001 0.000 0.251 115 R C 0.432 176.694 176.300 -0.063 0.000 1.107 115 R CA -0.448 55.626 56.100 -0.044 0.000 1.084 115 R CB 1.302 31.589 30.300 -0.023 0.000 1.205 115 R HN 0.637 nan 8.270 nan 0.000 0.515 116 G N 1.136 109.899 108.800 -0.063 0.000 2.365 116 G HA2 0.198 4.157 3.960 -0.001 0.000 0.249 116 G HA3 0.198 4.157 3.960 -0.001 0.000 0.249 116 G C -0.664 174.190 174.900 -0.077 0.000 1.288 116 G CA -0.240 44.811 45.100 -0.082 0.000 0.887 116 G HN 0.084 nan 8.290 nan 0.000 0.524 117 L N 3.020 124.182 121.223 -0.102 0.000 2.325 117 L HA 0.571 4.910 4.340 -0.001 0.000 0.281 117 L C 1.234 178.062 176.870 -0.070 0.000 1.004 117 L CA 1.287 56.082 54.840 -0.075 0.000 0.823 117 L CB 0.570 42.567 42.059 -0.103 0.000 1.236 117 L HN 1.050 nan 8.230 nan 0.000 0.415 118 G N 5.006 113.805 108.800 -0.002 0.000 2.660 118 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.321 118 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.321 118 G C 1.106 176.027 174.900 0.036 0.000 1.246 118 G CA 0.749 45.881 45.100 0.053 0.000 1.000 118 G HN 0.933 nan 8.290 nan 0.000 0.550 119 H N 1.773 120.860 119.070 0.027 0.000 2.529 119 H HA 0.126 4.681 4.556 -0.001 0.000 0.277 119 H C 1.512 176.848 175.328 0.013 0.000 0.999 119 H CA 2.001 58.063 56.048 0.023 0.000 1.256 119 H CB -0.998 28.788 29.762 0.038 0.000 1.402 119 H HN 0.887 nan 8.280 nan 0.000 0.566 120 T N -0.854 113.305 114.554 -0.658 0.000 2.904 120 T HA 0.526 4.876 4.350 -0.001 0.000 0.290 120 T C 0.805 175.379 174.700 -0.209 0.000 1.018 120 T CA -0.245 61.587 62.100 -0.447 0.000 1.075 120 T CB 1.953 70.553 68.868 -0.447 0.000 0.986 120 T HN 0.387 nan 8.240 nan 0.000 0.523 121 G N -0.453 108.259 108.800 -0.146 0.000 2.502 121 G HA2 0.604 4.563 3.960 -0.001 0.000 0.305 121 G HA3 0.604 4.563 3.960 -0.001 0.000 0.305 121 G C -0.107 174.732 174.900 -0.102 0.000 1.190 121 G CA -0.826 44.211 45.100 -0.105 0.000 0.933 121 G HN 1.089 nan 8.290 nan 0.000 0.503 122 G N -0.892 107.860 108.800 -0.080 0.000 2.626 122 G HA2 0.428 4.387 3.960 -0.001 0.000 0.304 122 G HA3 0.428 4.387 3.960 -0.001 0.000 0.304 122 G C 0.747 175.611 174.900 -0.059 0.000 1.385 122 G CA 0.024 45.081 45.100 -0.072 0.000 0.957 122 G HN 0.492 nan 8.290 nan 0.000 0.504 123 T N 2.894 117.409 114.554 -0.065 0.000 2.649 123 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 123 T C 2.522 177.181 174.700 -0.068 0.000 1.036 123 T CA 1.441 63.502 62.100 -0.066 0.000 1.157 123 T CB -0.257 68.575 68.868 -0.060 0.000 0.861 123 T HN 0.368 nan 8.240 nan 0.000 0.445 124 L N 0.742 121.930 121.223 -0.058 0.000 2.042 124 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 124 L C 2.558 179.409 176.870 -0.033 0.000 1.076 124 L CA 1.325 56.128 54.840 -0.062 0.000 0.749 124 L CB -0.630 41.380 42.059 -0.081 0.000 0.893 124 L HN 0.243 nan 8.230 nan 0.000 0.432 125 D N 0.208 120.609 120.400 0.001 0.000 2.117 125 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 125 D C 2.158 178.536 176.300 0.129 0.000 0.982 125 D CA 1.143 55.198 54.000 0.092 0.000 0.828 125 D CB -0.016 40.809 40.800 0.042 0.000 0.967 125 D HN 0.363 nan 8.370 nan 0.000 0.464 126 K N 0.557 120.971 120.400 0.023 0.000 2.002 126 K HA -0.066 4.254 4.320 -0.001 0.000 0.209 126 K C 2.415 178.960 176.600 -0.091 0.000 1.048 126 K CA 0.649 56.937 56.287 0.002 0.000 0.930 126 K CB -0.253 32.222 32.500 -0.042 0.000 0.714 126 K HN 0.112 nan 8.250 nan 0.000 0.438 127 L N 1.421 122.522 121.223 -0.204 0.000 2.131 127 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 127 L C 1.862 178.464 176.870 -0.447 0.000 1.092 127 L CA 1.171 55.717 54.840 -0.490 0.000 0.759 127 L CB -0.307 41.341 42.059 -0.685 0.000 0.903 127 L HN 0.234 nan 8.230 nan 0.000 0.435 128 E N -0.573 119.500 120.200 -0.211 0.000 2.526 128 E HA -0.070 4.279 4.350 -0.001 0.000 0.198 128 E C 1.763 178.025 176.600 -0.564 0.000 1.091 128 E CA 0.144 56.411 56.400 -0.221 0.000 0.880 128 E CB 0.114 29.767 29.700 -0.077 0.000 0.873 128 E HN 0.396 nan 8.360 nan 0.000 0.527 129 S N 0.427 115.846 115.700 -0.467 0.000 2.478 129 S HA 0.083 4.553 4.470 -0.001 0.000 0.222 129 S C 0.920 175.366 174.600 -0.257 0.000 1.008 129 S CA 0.083 57.998 58.200 -0.473 0.000 0.928 129 S CB 0.232 63.387 63.200 -0.075 0.000 0.781 129 S HN 0.183 nan 8.310 nan 0.000 0.518 130 I N 3.523 123.928 120.570 -0.275 0.000 2.436 130 I HA 0.158 4.328 4.170 -0.001 0.000 0.289 130 I C -2.607 173.413 176.117 -0.162 0.000 1.083 130 I CA -2.295 58.845 61.300 -0.267 0.000 1.372 130 I CB 0.423 38.070 38.000 -0.588 0.000 1.408 130 I HN -0.151 nan 8.210 nan 0.000 0.516 131 P HA -0.027 nan 4.420 nan 0.000 0.255 131 P C 0.856 178.105 177.300 -0.086 0.000 1.173 131 P CA 0.853 63.922 63.100 -0.052 0.000 0.780 131 P CB 0.303 32.029 31.700 0.042 0.000 0.758 132 G N 2.902 111.666 108.800 -0.059 0.000 2.175 132 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 132 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 132 G C 0.081 174.941 174.900 -0.066 0.000 0.982 132 G CA -0.671 44.391 45.100 -0.063 0.000 0.641 132 G HN 0.495 nan 8.290 nan 0.000 0.527 133 F N 2.243 122.071 119.950 -0.203 0.000 2.543 133 F HA 0.486 5.012 4.527 -0.001 0.000 0.375 133 F C 0.423 176.124 175.800 -0.166 0.000 1.075 133 F CA 0.081 57.954 58.000 -0.212 0.000 1.225 133 F CB 0.837 39.678 39.000 -0.264 0.000 1.099 133 F HN 0.088 nan 8.300 nan 0.000 0.561 134 D N 6.303 126.343 120.400 -0.600 0.000 2.381 134 D HA 0.192 4.831 4.640 -0.001 0.000 0.235 134 D C 0.651 176.673 176.300 -0.464 0.000 1.068 134 D CA -0.432 53.343 54.000 -0.375 0.000 0.832 134 D CB 0.621 41.261 40.800 -0.266 0.000 1.101 134 D HN 0.513 nan 8.370 nan 0.000 0.515 135 I N -0.155 120.220 120.570 -0.325 0.000 3.793 135 I HA 0.332 4.502 4.170 -0.001 0.000 0.315 135 I C -0.468 175.310 176.117 -0.565 0.000 1.275 135 I CA -0.086 60.959 61.300 -0.424 0.000 1.214 135 I CB -0.104 37.605 38.000 -0.486 0.000 1.018 135 I HN 0.066 nan 8.210 nan 0.000 0.439 136 F N 3.814 123.690 119.950 -0.124 0.000 2.564 136 F HA 0.523 5.049 4.527 -0.001 0.000 0.329 136 F C -2.338 173.393 175.800 -0.115 0.000 1.458 136 F CA -3.005 54.923 58.000 -0.119 0.000 1.117 136 F CB 0.163 39.113 39.000 -0.083 0.000 1.383 136 F HN -0.015 nan 8.300 nan 0.000 0.571 137 P HA 0.156 nan 4.420 nan 0.000 0.276 137 P C -0.271 177.056 177.300 0.045 0.000 1.244 137 P CA -0.324 62.790 63.100 0.022 0.000 0.801 137 P CB 1.379 33.092 31.700 0.021 0.000 1.006 138 D N 0.950 121.377 120.400 0.044 0.000 2.382 138 D HA -0.018 4.621 4.640 -0.001 0.000 0.240 138 D C 1.113 177.465 176.300 0.087 0.000 1.146 138 D CA 0.079 54.103 54.000 0.040 0.000 0.897 138 D CB 0.269 41.084 40.800 0.024 0.000 1.197 138 D HN 0.292 nan 8.370 nan 0.000 0.432 139 D N 0.647 121.092 120.400 0.076 0.000 2.133 139 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 139 D C 1.625 178.007 176.300 0.137 0.000 0.997 139 D CA 1.116 55.195 54.000 0.131 0.000 0.840 139 D CB -0.151 40.680 40.800 0.052 0.000 0.947 139 D HN 0.477 nan 8.370 nan 0.000 0.452 140 N N 0.713 119.456 118.700 0.071 0.000 2.223 140 N HA -0.184 4.555 4.740 -0.001 0.000 0.185 140 N C 1.696 177.253 175.510 0.078 0.000 1.016 140 N CA 1.099 54.180 53.050 0.051 0.000 0.863 140 N CB -0.464 38.037 38.487 0.024 0.000 0.983 140 N HN 0.065 nan 8.380 nan 0.000 0.429 141 R N -0.122 120.437 120.500 0.099 0.000 2.073 141 R HA 0.082 4.422 4.340 -0.001 0.000 0.229 141 R C 1.906 178.313 176.300 0.179 0.000 1.120 141 R CA 0.540 56.700 56.100 0.100 0.000 0.967 141 R CB -1.183 29.160 30.300 0.072 0.000 0.862 141 R HN 0.210 nan 8.270 nan 0.000 0.436 142 F N 1.705 121.686 119.950 0.052 0.000 2.091 142 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 142 F C 1.811 177.714 175.800 0.172 0.000 1.103 142 F CA 1.788 59.849 58.000 0.102 0.000 1.228 142 F CB -0.356 38.721 39.000 0.129 0.000 0.984 142 F HN -0.022 nan 8.300 nan 0.000 0.477 143 R N 0.428 121.006 120.500 0.131 0.000 2.091 143 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 143 R C 2.090 178.420 176.300 0.050 0.000 1.136 143 R CA 1.849 58.002 56.100 0.088 0.000 0.959 143 R CB -0.858 29.476 30.300 0.056 0.000 0.856 143 R HN 0.467 nan 8.270 nan 0.000 0.437 144 E N 0.651 120.882 120.200 0.052 0.000 2.058 144 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 144 E C 2.145 178.761 176.600 0.027 0.000 0.997 144 E CA 1.257 57.679 56.400 0.037 0.000 0.801 144 E CB -0.203 29.519 29.700 0.037 0.000 0.746 144 E HN 0.316 nan 8.360 nan 0.000 0.450 145 I N 1.164 121.753 120.570 0.033 0.000 2.179 145 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 145 I C 2.293 178.406 176.117 -0.006 0.000 1.088 145 I CA 0.767 62.082 61.300 0.024 0.000 1.357 145 I CB -0.313 37.723 38.000 0.061 0.000 1.051 145 I HN 0.151 nan 8.210 nan 0.000 0.409 146 I N 1.021 121.538 120.570 -0.088 0.000 2.361 146 I HA -0.278 3.891 4.170 -0.001 0.000 0.251 146 I C 2.495 178.612 176.117 -0.001 0.000 1.133 146 I CA 1.608 62.820 61.300 -0.147 0.000 1.413 146 I CB -1.089 36.620 38.000 -0.484 0.000 1.073 146 I HN 0.340 nan 8.210 nan 0.000 0.424 147 K N 0.718 121.118 120.400 -0.000 0.000 2.076 147 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 147 K C 1.666 178.325 176.600 0.098 0.000 1.051 147 K CA 1.166 57.474 56.287 0.036 0.000 0.949 147 K CB 0.175 32.681 32.500 0.011 0.000 0.726 147 K HN 0.234 nan 8.250 nan 0.000 0.443 148 D N -0.099 120.337 120.400 0.060 0.000 2.120 148 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 148 D C 1.887 178.215 176.300 0.045 0.000 0.972 148 D CA 1.249 55.280 54.000 0.051 0.000 0.837 148 D CB 0.293 41.111 40.800 0.031 0.000 0.989 148 D HN 0.074 nan 8.370 nan 0.000 0.469 149 V N -0.329 119.605 119.914 0.033 0.000 2.825 149 V HA 0.176 4.295 4.120 -0.001 0.000 0.246 149 V C 1.890 177.976 176.094 -0.012 0.000 1.068 149 V CA 1.125 63.433 62.300 0.013 0.000 1.088 149 V CB 0.331 32.160 31.823 0.010 0.000 0.733 149 V HN 0.422 nan 8.190 nan 0.000 0.468 150 G N -0.026 108.779 108.800 0.008 0.000 2.213 150 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.236 150 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.236 150 G C 0.092 174.945 174.900 -0.079 0.000 0.991 150 G CA 0.270 45.324 45.100 -0.077 0.000 0.629 150 G HN 0.921 nan 8.290 nan 0.000 0.517 151 V N -0.402 119.494 119.914 -0.030 0.000 3.077 151 V HA 0.913 5.032 4.120 -0.001 0.000 0.299 151 V C -1.035 175.095 176.094 0.061 0.000 1.276 151 V CA 0.379 62.679 62.300 -0.001 0.000 0.993 151 V CB 1.958 33.787 31.823 0.009 0.000 1.076 151 V HN 2.062 nan 8.190 nan 0.000 0.434 152 A N 6.130 129.030 122.820 0.133 0.000 2.566 152 A HA 0.863 5.183 4.320 -0.001 0.000 0.297 152 A C -1.531 176.202 177.584 0.248 0.000 1.059 152 A CA -0.449 51.723 52.037 0.224 0.000 0.691 152 A CB 1.645 20.873 19.000 0.381 0.000 1.282 152 A HN 0.911 nan 8.150 nan 0.000 0.401 153 I N 3.833 124.523 120.570 0.200 0.000 2.420 153 I HA 0.435 4.604 4.170 -0.001 0.000 0.282 153 I C -0.228 175.934 176.117 0.075 0.000 1.019 153 I CA -0.334 61.051 61.300 0.142 0.000 1.130 153 I CB 0.938 39.016 38.000 0.130 0.000 1.262 153 I HN 0.709 nan 8.210 nan 0.000 0.454 154 I N 1.865 122.407 120.570 -0.047 0.000 3.133 154 I HA 0.929 5.099 4.170 -0.001 0.000 0.311 154 I C 0.305 176.298 176.117 -0.206 0.000 1.072 154 I CA -0.859 60.322 61.300 -0.197 0.000 1.015 154 I CB 1.887 39.669 38.000 -0.364 0.000 1.233 154 I HN 0.426 nan 8.210 nan 0.000 0.473 155 G N 1.126 109.716 108.800 -0.350 0.000 2.437 155 G HA2 0.378 4.337 3.960 -0.001 0.000 0.319 155 G HA3 0.378 4.337 3.960 -0.001 0.000 0.319 155 G C -1.053 173.944 174.900 0.162 0.000 1.158 155 G CA -0.610 44.362 45.100 -0.214 0.000 0.899 155 G HN 0.841 nan 8.290 nan 0.000 0.502 156 Q N -0.361 119.542 119.800 0.172 0.000 2.332 156 Q HA 0.363 4.702 4.340 -0.001 0.000 0.263 156 Q C 0.523 176.621 176.000 0.163 0.000 0.979 156 Q CA -0.290 55.590 55.803 0.128 0.000 0.885 156 Q CB 0.509 29.277 28.738 0.049 0.000 1.218 156 Q HN 0.607 nan 8.270 nan 0.000 0.405 157 T N 0.406 114.988 114.554 0.047 0.000 2.912 157 T HA 0.258 4.608 4.350 -0.001 0.000 0.280 157 T C 0.953 175.620 174.700 -0.055 0.000 0.989 157 T CA -0.487 61.578 62.100 -0.060 0.000 0.995 157 T CB 1.442 70.262 68.868 -0.080 0.000 1.077 157 T HN 0.602 nan 8.240 nan 0.000 0.531 158 S N 0.792 116.439 115.700 -0.087 0.000 2.399 158 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 158 S C 2.149 176.726 174.600 -0.038 0.000 1.022 158 S CA 1.183 59.348 58.200 -0.058 0.000 0.983 158 S CB -0.562 62.596 63.200 -0.070 0.000 0.803 158 S HN 0.767 nan 8.310 nan 0.000 0.480 159 S N 0.741 116.415 115.700 -0.043 0.000 2.515 159 S HA 0.134 4.603 4.470 -0.001 0.000 0.231 159 S C 0.395 174.984 174.600 -0.018 0.000 0.987 159 S CA 0.154 58.336 58.200 -0.031 0.000 0.936 159 S CB -0.167 63.011 63.200 -0.037 0.000 0.766 159 S HN 0.271 nan 8.310 nan 0.000 0.528 160 L N 1.945 123.160 121.223 -0.014 0.000 2.281 160 L HA 0.528 4.868 4.340 -0.001 0.000 0.285 160 L C 0.515 177.385 176.870 0.000 0.000 1.074 160 L CA -0.077 54.761 54.840 -0.003 0.000 0.817 160 L CB 0.186 42.246 42.059 0.001 0.000 1.168 160 L HN 0.205 nan 8.230 nan 0.000 0.434 161 A N 5.100 127.924 122.820 0.005 0.000 2.364 161 A HA -0.196 4.124 4.320 -0.001 0.000 0.288 161 A C -1.514 176.085 177.584 0.024 0.000 1.433 161 A CA 0.557 52.602 52.037 0.014 0.000 0.757 161 A CB -1.686 17.316 19.000 0.004 0.000 1.098 161 A HN 0.767 nan 8.150 nan 0.000 0.380 162 P HA -0.254 nan 4.420 nan 0.000 0.215 162 P C 1.898 179.229 177.300 0.053 0.000 1.163 162 P CA 2.353 65.469 63.100 0.025 0.000 0.894 162 P CB 0.000 31.707 31.700 0.011 0.000 0.791 163 A N -0.316 122.546 122.820 0.069 0.000 1.958 163 A HA -0.311 4.008 4.320 -0.001 0.000 0.221 163 A C 2.207 179.906 177.584 0.192 0.000 1.178 163 A CA 2.475 54.583 52.037 0.118 0.000 0.642 163 A CB -1.785 17.299 19.000 0.140 0.000 0.816 163 A HN 0.195 nan 8.150 nan 0.000 0.453 164 D N -0.904 119.588 120.400 0.154 0.000 2.144 164 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 164 D C 1.812 178.224 176.300 0.186 0.000 0.984 164 D CA 1.510 55.607 54.000 0.162 0.000 0.834 164 D CB -0.060 40.775 40.800 0.058 0.000 0.955 164 D HN 0.315 nan 8.370 nan 0.000 0.465 165 K N 0.178 120.655 120.400 0.128 0.000 2.009 165 K HA -0.042 4.277 4.320 -0.001 0.000 0.210 165 K C 2.192 178.889 176.600 0.163 0.000 1.049 165 K CA 0.872 57.232 56.287 0.123 0.000 0.929 165 K CB -0.245 32.296 32.500 0.069 0.000 0.714 165 K HN -0.040 nan 8.250 nan 0.000 0.440 166 R N -0.265 120.316 120.500 0.135 0.000 2.083 166 R HA -0.085 4.254 4.340 -0.001 0.000 0.237 166 R C 2.268 178.670 176.300 0.170 0.000 1.137 166 R CA 1.328 57.492 56.100 0.107 0.000 0.951 166 R CB -0.726 29.604 30.300 0.050 0.000 0.851 166 R HN 0.190 nan 8.270 nan 0.000 0.434 167 F N 0.304 120.302 119.950 0.080 0.000 2.026 167 F HA -0.265 4.261 4.527 -0.002 0.000 0.296 167 F C 2.340 178.194 175.800 0.090 0.000 1.133 167 F CA 1.500 59.553 58.000 0.088 0.000 1.188 167 F CB -1.283 37.777 39.000 0.099 0.000 0.968 167 F HN 0.060 nan 8.300 nan 0.000 0.476 168 Y N 0.552 121.012 120.300 0.266 0.000 2.128 168 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 168 Y C 2.411 178.378 175.900 0.112 0.000 1.154 168 Y CA 2.003 60.179 58.100 0.126 0.000 1.149 168 Y CB -0.932 37.555 38.460 0.045 0.000 0.976 168 Y HN 0.086 nan 8.280 nan 0.000 0.505 169 A N -0.589 122.356 122.820 0.207 0.000 1.927 169 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 169 A C 2.228 179.805 177.584 -0.012 0.000 1.185 169 A CA 2.661 54.753 52.037 0.093 0.000 0.639 169 A CB -1.425 17.645 19.000 0.116 0.000 0.820 169 A HN 0.551 nan 8.150 nan 0.000 0.451 170 T N 0.165 114.737 114.554 0.030 0.000 2.701 170 T HA -0.139 4.211 4.350 -0.001 0.000 0.263 170 T C 1.971 176.655 174.700 -0.025 0.000 1.040 170 T CA 1.536 63.641 62.100 0.008 0.000 1.147 170 T CB -0.325 68.556 68.868 0.023 0.000 0.865 170 T HN 0.797 nan 8.240 nan 0.000 0.426 171 R N 1.395 121.893 120.500 -0.004 0.000 2.237 171 R HA -0.046 4.293 4.340 -0.001 0.000 0.219 171 R C 1.738 177.919 176.300 -0.198 0.000 1.080 171 R CA 1.565 57.631 56.100 -0.057 0.000 0.995 171 R CB -0.477 29.839 30.300 0.026 0.000 0.875 171 R HN 0.267 nan 8.270 nan 0.000 0.462 172 D N 1.739 121.938 120.400 -0.334 0.000 2.144 172 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 172 D C 1.646 177.851 176.300 -0.159 0.000 0.978 172 D CA 1.170 54.954 54.000 -0.359 0.000 0.833 172 D CB 0.122 40.658 40.800 -0.441 0.000 0.961 172 D HN 0.422 nan 8.370 nan 0.000 0.470 173 I N -0.828 119.676 120.570 -0.110 0.000 3.928 173 I HA 0.187 4.357 4.170 -0.001 0.000 0.335 173 I C 0.537 176.617 176.117 -0.061 0.000 1.325 173 I CA 0.720 61.981 61.300 -0.066 0.000 1.107 173 I CB -0.711 37.265 38.000 -0.040 0.000 1.014 173 I HN -0.017 nan 8.210 nan 0.000 0.400 174 T N -2.118 112.391 114.554 -0.074 0.000 3.132 174 T HA 0.596 4.945 4.350 -0.001 0.000 0.274 174 T C 1.032 175.667 174.700 -0.109 0.000 1.011 174 T CA 0.306 62.364 62.100 -0.070 0.000 0.899 174 T CB 0.111 68.951 68.868 -0.046 0.000 1.089 174 T HN 0.802 nan 8.240 nan 0.000 0.543 175 A N 1.173 123.916 122.820 -0.129 0.000 2.905 175 A HA -0.155 4.165 4.320 -0.001 0.000 0.260 175 A C 1.043 178.458 177.584 -0.282 0.000 1.398 175 A CA 1.124 53.050 52.037 -0.186 0.000 0.840 175 A CB -2.745 16.135 19.000 -0.199 0.000 1.059 175 A HN 1.226 nan 8.150 nan 0.000 0.647 176 T N -3.108 111.329 114.554 -0.195 0.000 3.313 176 T HA 0.534 4.883 4.350 -0.001 0.000 0.263 176 T C 0.916 175.585 174.700 -0.052 0.000 0.983 176 T CA 0.296 62.295 62.100 -0.169 0.000 0.963 176 T CB 0.382 69.206 68.868 -0.073 0.000 1.141 176 T HN 0.596 nan 8.240 nan 0.000 0.526 177 V N -0.009 119.878 119.914 -0.044 0.000 2.672 177 V HA 0.150 4.269 4.120 -0.001 0.000 0.242 177 V C 1.026 177.217 176.094 0.161 0.000 1.059 177 V CA 0.518 62.844 62.300 0.044 0.000 1.081 177 V CB -0.173 31.677 31.823 0.045 0.000 0.752 177 V HN 0.541 nan 8.190 nan 0.000 0.472 178 D N 1.255 121.736 120.400 0.135 0.000 2.470 178 D HA 0.290 4.929 4.640 -0.001 0.000 0.226 178 D C -0.200 176.235 176.300 0.225 0.000 1.196 178 D CA 0.439 54.530 54.000 0.153 0.000 0.979 178 D CB 0.105 40.949 40.800 0.072 0.000 1.059 178 D HN 0.227 nan 8.370 nan 0.000 0.515 179 S N 3.418 119.220 115.700 0.170 0.000 2.614 179 S HA 0.189 4.659 4.470 -0.001 0.000 0.259 179 S C 0.898 175.536 174.600 0.064 0.000 1.118 179 S CA -0.741 57.532 58.200 0.123 0.000 1.065 179 S CB 0.075 63.386 63.200 0.185 0.000 1.121 179 S HN 0.239 nan 8.310 nan 0.000 0.458 180 I N 5.861 126.441 120.570 0.016 0.000 2.113 180 I HA -0.080 4.090 4.170 -0.001 0.000 0.242 180 I C -0.947 175.178 176.117 0.014 0.000 1.064 180 I CA 1.700 63.010 61.300 0.017 0.000 1.320 180 I CB -1.217 36.773 38.000 -0.018 0.000 1.028 180 I HN 0.503 nan 8.210 nan 0.000 0.406 181 P HA -0.169 nan 4.420 nan 0.000 0.215 181 P C 2.112 179.397 177.300 -0.025 0.000 1.157 181 P CA 1.571 64.666 63.100 -0.008 0.000 0.874 181 P CB -0.032 31.665 31.700 -0.004 0.000 0.790 182 L N -1.822 119.381 121.223 -0.032 0.000 2.072 182 L HA -0.105 4.235 4.340 -0.001 0.000 0.205 182 L C 2.469 179.300 176.870 -0.065 0.000 1.079 182 L CA 1.137 55.913 54.840 -0.106 0.000 0.752 182 L CB -0.807 41.177 42.059 -0.124 0.000 0.906 182 L HN -0.074 nan 8.230 nan 0.000 0.436 183 I N -0.118 120.468 120.570 0.026 0.000 2.127 183 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 183 I C 2.555 178.686 176.117 0.024 0.000 1.075 183 I CA 1.733 63.078 61.300 0.075 0.000 1.334 183 I CB -0.626 37.489 38.000 0.192 0.000 1.040 183 I HN 0.261 nan 8.210 nan 0.000 0.405 184 T N 0.889 115.456 114.554 0.021 0.000 2.699 184 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 184 T C 1.996 176.679 174.700 -0.027 0.000 1.036 184 T CA 1.575 63.677 62.100 0.004 0.000 1.147 184 T CB -0.413 68.457 68.868 0.004 0.000 0.862 184 T HN 0.516 nan 8.240 nan 0.000 0.446 185 A N 1.428 124.219 122.820 -0.049 0.000 1.898 185 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 185 A C 2.621 180.157 177.584 -0.081 0.000 1.181 185 A CA 1.837 53.833 52.037 -0.068 0.000 0.620 185 A CB -0.799 18.140 19.000 -0.102 0.000 0.819 185 A HN 0.469 nan 8.150 nan 0.000 0.442 186 S N 0.269 115.913 115.700 -0.094 0.000 2.348 186 S HA -0.143 4.326 4.470 -0.001 0.000 0.221 186 S C 1.834 176.362 174.600 -0.120 0.000 1.033 186 S CA 1.553 59.695 58.200 -0.096 0.000 1.010 186 S CB -0.593 62.558 63.200 -0.081 0.000 0.891 186 S HN 0.536 nan 8.310 nan 0.000 0.442 187 I N 1.473 121.970 120.570 -0.121 0.000 2.127 187 I HA -0.208 3.961 4.170 -0.001 0.000 0.241 187 I C 2.123 178.117 176.117 -0.205 0.000 1.075 187 I CA 1.361 62.542 61.300 -0.198 0.000 1.334 187 I CB -0.450 37.488 38.000 -0.104 0.000 1.040 187 I HN 0.225 nan 8.210 nan 0.000 0.405 188 L N 0.247 121.403 121.223 -0.111 0.000 2.240 188 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 188 L C 2.830 179.664 176.870 -0.060 0.000 1.106 188 L CA 0.773 55.567 54.840 -0.077 0.000 0.793 188 L CB -0.644 41.391 42.059 -0.039 0.000 0.927 188 L HN 0.215 nan 8.230 nan 0.000 0.446 189 A N 0.809 123.594 122.820 -0.058 0.000 1.908 189 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 189 A C 2.326 179.889 177.584 -0.036 0.000 1.181 189 A CA 1.753 53.769 52.037 -0.034 0.000 0.627 189 A CB -0.253 18.731 19.000 -0.028 0.000 0.818 189 A HN 0.371 nan 8.150 nan 0.000 0.445 190 K N -0.549 119.809 120.400 -0.071 0.000 2.021 190 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 190 K C 1.966 178.538 176.600 -0.048 0.000 1.047 190 K CA 1.135 57.383 56.287 -0.065 0.000 0.943 190 K CB -0.164 32.270 32.500 -0.110 0.000 0.725 190 K HN 0.167 nan 8.250 nan 0.000 0.439 191 K N 1.533 121.881 120.400 -0.088 0.000 2.026 191 K HA -0.065 4.255 4.320 -0.001 0.000 0.208 191 K C 2.242 178.849 176.600 0.013 0.000 1.048 191 K CA 1.237 57.498 56.287 -0.044 0.000 0.929 191 K CB -0.707 31.743 32.500 -0.083 0.000 0.713 191 K HN 0.135 nan 8.250 nan 0.000 0.439 192 L N 0.935 122.160 121.223 0.003 0.000 2.079 192 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 192 L C 2.442 179.340 176.870 0.048 0.000 1.081 192 L CA 1.238 56.094 54.840 0.027 0.000 0.752 192 L CB -0.743 41.325 42.059 0.015 0.000 0.896 192 L HN 0.104 nan 8.230 nan 0.000 0.433 193 A N -0.134 122.709 122.820 0.038 0.000 2.131 193 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 193 A C 1.978 179.617 177.584 0.092 0.000 1.158 193 A CA 1.449 53.514 52.037 0.047 0.000 0.665 193 A CB -0.466 18.551 19.000 0.029 0.000 0.795 193 A HN 0.527 nan 8.150 nan 0.000 0.460 194 E N -1.004 119.280 120.200 0.140 0.000 2.502 194 E HA 0.255 4.604 4.350 -0.001 0.000 0.194 194 E C 0.907 177.728 176.600 0.368 0.000 1.062 194 E CA 0.140 56.702 56.400 0.271 0.000 0.867 194 E CB -0.206 29.654 29.700 0.266 0.000 0.888 194 E HN 0.691 nan 8.360 nan 0.000 0.510 195 G N 2.076 111.008 108.800 0.219 0.000 2.333 195 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.296 195 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.296 195 G C 0.028 175.086 174.900 0.263 0.000 1.059 195 G CA 0.006 45.240 45.100 0.223 0.000 1.050 195 G HN 0.139 nan 8.290 nan 0.000 0.508 196 L N -0.735 120.583 121.223 0.159 0.000 2.468 196 L HA 0.480 4.819 4.340 -0.001 0.000 0.254 196 L C 1.006 177.920 176.870 0.074 0.000 1.171 196 L CA -0.796 54.104 54.840 0.101 0.000 0.809 196 L CB 0.538 42.639 42.059 0.069 0.000 1.155 196 L HN 0.083 nan 8.230 nan 0.000 0.473 197 D N -0.378 120.050 120.400 0.048 0.000 2.470 197 D HA 0.273 4.912 4.640 -0.001 0.000 0.238 197 D C 0.065 176.383 176.300 0.030 0.000 1.054 197 D CA 0.451 54.474 54.000 0.039 0.000 0.896 197 D CB 0.994 41.814 40.800 0.034 0.000 1.118 197 D HN 0.509 nan 8.370 nan 0.000 0.497 198 A N 0.280 123.115 122.820 0.024 0.000 2.556 198 A HA 0.722 5.041 4.320 -0.001 0.000 0.294 198 A C -1.858 175.738 177.584 0.020 0.000 1.091 198 A CA -0.508 51.540 52.037 0.019 0.000 0.704 198 A CB 1.935 20.942 19.000 0.013 0.000 1.300 198 A HN 0.057 nan 8.150 nan 0.000 0.406 199 L N 0.654 121.889 121.223 0.020 0.000 2.506 199 L HA 0.801 5.141 4.340 -0.001 0.000 0.257 199 L C -1.751 175.133 176.870 0.023 0.000 0.964 199 L CA -0.503 54.352 54.840 0.024 0.000 0.836 199 L CB 2.040 44.115 42.059 0.028 0.000 1.384 199 L HN 1.061 nan 8.230 nan 0.000 0.410 200 V N 5.404 125.333 119.914 0.026 0.000 2.656 200 V HA 0.677 4.796 4.120 -0.001 0.000 0.307 200 V C -0.891 175.225 176.094 0.036 0.000 1.051 200 V CA -0.510 61.803 62.300 0.022 0.000 0.893 200 V CB 1.970 33.797 31.823 0.006 0.000 0.999 200 V HN 0.806 nan 8.190 nan 0.000 0.426 201 M N 4.566 124.187 119.600 0.035 0.000 2.336 201 M HA 0.473 4.952 4.480 -0.001 0.000 0.342 201 M C -0.891 175.420 176.300 0.018 0.000 1.128 201 M CA -0.317 55.010 55.300 0.046 0.000 1.016 201 M CB 1.363 33.997 32.600 0.056 0.000 1.665 201 M HN 0.717 nan 8.290 nan 0.000 0.445 202 D N 3.408 123.805 120.400 -0.006 0.000 2.472 202 D HA 0.358 4.998 4.640 -0.001 0.000 0.234 202 D C -1.286 175.004 176.300 -0.016 0.000 1.088 202 D CA -0.252 53.737 54.000 -0.018 0.000 0.882 202 D CB 0.789 41.559 40.800 -0.051 0.000 1.037 202 D HN 0.239 nan 8.370 nan 0.000 0.520 203 V N 5.575 125.495 119.914 0.009 0.000 2.318 203 V HA 0.209 4.328 4.120 -0.001 0.000 0.271 203 V C 0.670 176.778 176.094 0.023 0.000 1.030 203 V CA -0.846 61.462 62.300 0.015 0.000 0.844 203 V CB 0.995 32.819 31.823 0.001 0.000 1.015 203 V HN 0.288 nan 8.190 nan 0.000 0.460 204 K N 3.308 123.732 120.400 0.039 0.000 2.276 204 K HA 0.513 4.833 4.320 -0.001 0.000 0.259 204 K C -0.415 176.209 176.600 0.040 0.000 1.001 204 K CA -0.167 56.157 56.287 0.061 0.000 0.927 204 K CB 1.671 34.217 32.500 0.077 0.000 0.969 204 K HN 0.388 nan 8.250 nan 0.000 0.490 205 V N 0.148 120.096 119.914 0.058 0.000 2.760 205 V HA 0.705 4.824 4.120 -0.001 0.000 0.309 205 V C 0.329 176.458 176.094 0.058 0.000 1.077 205 V CA -0.009 62.291 62.300 -0.000 0.000 0.910 205 V CB 1.564 33.312 31.823 -0.125 0.000 1.008 205 V HN 1.055 nan 8.190 nan 0.000 0.424 206 G N 3.229 112.048 108.800 0.033 0.000 2.331 206 G HA2 0.033 3.992 3.960 -0.001 0.000 0.479 206 G HA3 0.033 3.992 3.960 -0.001 0.000 0.479 206 G C 0.571 175.491 174.900 0.034 0.000 1.262 206 G CA 0.229 45.360 45.100 0.052 0.000 1.029 206 G HN 1.367 nan 8.290 nan 0.000 0.487 207 S N -0.924 114.795 115.700 0.031 0.000 2.489 207 S HA 0.274 4.743 4.470 -0.001 0.000 0.228 207 S C 1.998 176.590 174.600 -0.015 0.000 0.995 207 S CA 1.722 59.921 58.200 -0.001 0.000 0.934 207 S CB 0.295 63.495 63.200 -0.001 0.000 0.771 207 S HN 2.012 nan 8.310 nan 0.000 0.522 208 G N 0.357 109.189 108.800 0.053 0.000 3.126 208 G HA2 0.601 4.560 3.960 -0.001 0.000 0.224 208 G HA3 0.601 4.560 3.960 -0.001 0.000 0.224 208 G C 0.374 175.433 174.900 0.265 0.000 1.142 208 G CA 0.156 45.336 45.100 0.133 0.000 0.759 208 G HN 0.723 nan 8.290 nan 0.000 0.550 209 A N -0.169 122.745 122.820 0.157 0.000 2.272 209 A HA 0.601 4.921 4.320 -0.001 0.000 0.275 209 A C 0.754 178.489 177.584 0.251 0.000 1.096 209 A CA -0.469 51.678 52.037 0.183 0.000 0.822 209 A CB 0.592 19.648 19.000 0.095 0.000 1.088 209 A HN 0.253 nan 8.150 nan 0.000 0.495 210 F N 0.462 120.471 119.950 0.098 0.000 2.147 210 F HA 0.210 4.738 4.527 0.000 0.000 0.291 210 F C 0.821 176.650 175.800 0.048 0.000 1.093 210 F CA 0.554 58.613 58.000 0.098 0.000 1.263 210 F CB -0.116 38.925 39.000 0.068 0.000 1.036 210 F HN 0.283 nan 8.300 nan 0.000 0.481 211 M N 2.140 121.581 119.600 -0.265 0.000 2.200 211 M HA 0.157 4.636 4.480 -0.001 0.000 0.355 211 M C -1.391 174.792 176.300 -0.195 0.000 1.283 211 M CA -2.355 52.720 55.300 -0.375 0.000 1.124 211 M CB -0.115 32.340 32.600 -0.242 0.000 1.625 211 M HN -0.057 nan 8.290 nan 0.000 0.463 212 P HA -0.120 nan 4.420 nan 0.000 0.216 212 P C 0.151 177.406 177.300 -0.076 0.000 1.154 212 P CA 1.453 64.484 63.100 -0.115 0.000 0.865 212 P CB 0.143 31.775 31.700 -0.112 0.000 0.789 213 T N -6.744 107.762 114.554 -0.080 0.000 2.887 213 T HA 0.272 4.622 4.350 -0.001 0.000 0.292 213 T C 0.314 174.985 174.700 -0.048 0.000 1.087 213 T CA -0.724 61.352 62.100 -0.040 0.000 1.009 213 T CB 0.610 69.464 68.868 -0.023 0.000 1.203 213 T HN -0.105 nan 8.240 nan 0.000 0.518 214 Y N 1.074 121.301 120.300 -0.122 0.000 2.256 214 Y HA -0.094 4.455 4.550 -0.002 0.000 0.288 214 Y C 2.132 177.963 175.900 -0.115 0.000 1.155 214 Y CA 2.017 60.022 58.100 -0.157 0.000 1.203 214 Y CB -0.274 38.070 38.460 -0.194 0.000 0.980 214 Y HN 0.776 nan 8.280 nan 0.000 0.530 215 E N 0.132 120.315 120.200 -0.028 0.000 2.047 215 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 215 E C 1.949 178.460 176.600 -0.149 0.000 0.987 215 E CA 1.482 57.842 56.400 -0.067 0.000 0.799 215 E CB -0.593 29.103 29.700 -0.007 0.000 0.752 215 E HN 0.356 nan 8.360 nan 0.000 0.449 216 L N 0.589 121.731 121.223 -0.135 0.000 2.131 216 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 216 L C 2.161 178.931 176.870 -0.166 0.000 1.092 216 L CA 1.487 56.242 54.840 -0.140 0.000 0.759 216 L CB -0.637 41.336 42.059 -0.143 0.000 0.903 216 L HN 0.016 nan 8.230 nan 0.000 0.435 217 S N -0.990 114.576 115.700 -0.224 0.000 2.355 217 S HA -0.220 4.249 4.470 -0.001 0.000 0.222 217 S C 1.949 176.390 174.600 -0.264 0.000 1.031 217 S CA 1.282 59.343 58.200 -0.232 0.000 0.993 217 S CB -0.209 62.811 63.200 -0.300 0.000 0.859 217 S HN 0.497 nan 8.310 nan 0.000 0.453 218 E N 1.266 121.219 120.200 -0.412 0.000 2.085 218 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 218 E C 2.108 178.610 176.600 -0.163 0.000 0.994 218 E CA 1.068 57.269 56.400 -0.333 0.000 0.801 218 E CB -0.264 29.204 29.700 -0.386 0.000 0.743 218 E HN 0.460 nan 8.360 nan 0.000 0.453 219 A N 0.993 123.730 122.820 -0.137 0.000 1.858 219 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 219 A C 2.170 179.718 177.584 -0.060 0.000 1.190 219 A CA 1.515 53.502 52.037 -0.083 0.000 0.617 219 A CB -0.877 18.076 19.000 -0.079 0.000 0.827 219 A HN 0.400 nan 8.150 nan 0.000 0.443 220 L N -0.055 121.133 121.223 -0.059 0.000 2.042 220 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 220 L C 2.647 179.511 176.870 -0.011 0.000 1.076 220 L CA 2.385 57.215 54.840 -0.017 0.000 0.749 220 L CB -0.971 41.096 42.059 0.013 0.000 0.893 220 L HN 0.370 nan 8.230 nan 0.000 0.432 221 A N -0.792 122.007 122.820 -0.035 0.000 1.908 221 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 221 A C 2.173 179.748 177.584 -0.015 0.000 1.181 221 A CA 2.022 54.045 52.037 -0.024 0.000 0.627 221 A CB -0.646 18.323 19.000 -0.051 0.000 0.818 221 A HN 0.663 nan 8.150 nan 0.000 0.445 222 E N -0.437 119.747 120.200 -0.026 0.000 2.072 222 E HA -0.031 4.318 4.350 -0.001 0.000 0.190 222 E C 2.381 178.976 176.600 -0.008 0.000 0.982 222 E CA 0.743 57.133 56.400 -0.016 0.000 0.803 222 E CB -0.291 29.396 29.700 -0.021 0.000 0.755 222 E HN 0.614 nan 8.360 nan 0.000 0.453 223 A N 1.619 124.433 122.820 -0.010 0.000 1.883 223 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 223 A C 2.212 179.798 177.584 0.002 0.000 1.186 223 A CA 1.289 53.324 52.037 -0.004 0.000 0.624 223 A CB -0.721 18.276 19.000 -0.005 0.000 0.822 223 A HN 0.139 nan 8.150 nan 0.000 0.444 224 I N -0.406 120.169 120.570 0.008 0.000 2.226 224 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 224 I C 2.339 178.463 176.117 0.011 0.000 1.100 224 I CA 1.224 62.532 61.300 0.013 0.000 1.374 224 I CB -0.508 37.507 38.000 0.025 0.000 1.057 224 I HN 0.156 nan 8.210 nan 0.000 0.413 225 V N 1.252 121.172 119.914 0.010 0.000 2.295 225 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 225 V C 2.632 178.731 176.094 0.009 0.000 1.049 225 V CA 2.258 64.565 62.300 0.010 0.000 1.024 225 V CB -1.516 30.312 31.823 0.009 0.000 0.648 225 V HN 0.572 nan 8.190 nan 0.000 0.447 226 G N -0.115 108.689 108.800 0.007 0.000 2.433 226 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 226 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 226 G C 1.679 176.584 174.900 0.008 0.000 1.186 226 G CA 1.272 46.376 45.100 0.007 0.000 0.779 226 G HN 0.368 nan 8.290 nan 0.000 0.543 227 V N 1.651 121.570 119.914 0.007 0.000 2.343 227 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 227 V C 3.325 179.424 176.094 0.009 0.000 1.051 227 V CA 2.033 64.338 62.300 0.008 0.000 1.036 227 V CB -0.904 30.922 31.823 0.005 0.000 0.654 227 V HN 0.485 nan 8.190 nan 0.000 0.451 228 A N 0.193 123.018 122.820 0.009 0.000 1.930 228 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 228 A C 2.093 179.686 177.584 0.014 0.000 1.175 228 A CA 1.850 53.894 52.037 0.011 0.000 0.627 228 A CB -0.555 18.453 19.000 0.012 0.000 0.815 228 A HN 0.595 nan 8.150 nan 0.000 0.443 229 N N -0.068 118.641 118.700 0.014 0.000 2.300 229 N HA -0.082 4.658 4.740 -0.001 0.000 0.179 229 N C 1.842 177.361 175.510 0.015 0.000 1.016 229 N CA 1.166 54.225 53.050 0.015 0.000 0.876 229 N CB -0.442 38.053 38.487 0.013 0.000 0.979 229 N HN 0.480 nan 8.380 nan 0.000 0.432 230 G N 0.660 109.468 108.800 0.014 0.000 2.432 230 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.219 230 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.219 230 G C 1.361 176.271 174.900 0.016 0.000 1.135 230 G CA 0.857 45.966 45.100 0.014 0.000 0.767 230 G HN 0.386 nan 8.290 nan 0.000 0.550 231 A N -0.408 122.422 122.820 0.017 0.000 2.251 231 A HA 0.486 4.805 4.320 -0.001 0.000 0.209 231 A C 1.858 179.455 177.584 0.021 0.000 1.187 231 A CA 1.197 53.245 52.037 0.019 0.000 0.823 231 A CB -0.404 18.607 19.000 0.018 0.000 0.846 231 A HN 1.566 nan 8.150 nan 0.000 0.486 232 G N -1.779 107.033 108.800 0.020 0.000 2.131 232 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.223 232 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.223 232 G C -0.056 174.858 174.900 0.024 0.000 0.990 232 G CA 0.067 45.180 45.100 0.022 0.000 0.671 232 G HN 0.816 nan 8.290 nan 0.000 0.521 233 V N 0.874 120.801 119.914 0.023 0.000 2.378 233 V HA 0.438 4.558 4.120 -0.001 0.000 0.288 233 V C 1.060 177.167 176.094 0.021 0.000 1.016 233 V CA -0.919 61.396 62.300 0.025 0.000 0.840 233 V CB 1.545 33.384 31.823 0.027 0.000 0.994 233 V HN 0.412 nan 8.190 nan 0.000 0.431 234 R N 3.164 123.676 120.500 0.021 0.000 2.507 234 R HA 0.165 4.504 4.340 -0.001 0.000 0.341 234 R C -0.337 175.973 176.300 0.017 0.000 0.960 234 R CA 0.501 56.612 56.100 0.018 0.000 1.032 234 R CB -0.039 30.272 30.300 0.017 0.000 0.933 234 R HN 0.788 nan 8.270 nan 0.000 0.418 235 T N 2.578 117.142 114.554 0.017 0.000 2.841 235 T HA 0.322 4.672 4.350 -0.001 0.000 0.283 235 T C -0.634 174.075 174.700 0.016 0.000 1.000 235 T CA -0.543 61.567 62.100 0.017 0.000 0.977 235 T CB 1.937 70.816 68.868 0.018 0.000 0.979 235 T HN 0.503 nan 8.240 nan 0.000 0.446 236 T N 0.846 115.410 114.554 0.016 0.000 2.903 236 T HA 0.799 5.148 4.350 -0.001 0.000 0.299 236 T C -1.659 173.052 174.700 0.017 0.000 1.093 236 T CA -0.505 61.604 62.100 0.015 0.000 1.002 236 T CB 1.339 70.215 68.868 0.012 0.000 1.127 236 T HN 0.868 nan 8.240 nan 0.000 0.488 237 A N 3.354 126.184 122.820 0.018 0.000 2.475 237 A HA 0.853 5.172 4.320 -0.001 0.000 0.301 237 A C -1.612 175.986 177.584 0.023 0.000 1.059 237 A CA -0.752 51.297 52.037 0.019 0.000 0.710 237 A CB 1.330 20.340 19.000 0.017 0.000 1.288 237 A HN 0.836 nan 8.150 nan 0.000 0.408 238 L N 1.684 122.923 121.223 0.027 0.000 2.386 238 L HA 0.503 4.843 4.340 -0.001 0.000 0.271 238 L C -0.907 175.998 176.870 0.060 0.000 0.993 238 L CA -0.572 54.294 54.840 0.045 0.000 0.819 238 L CB 1.842 43.923 42.059 0.038 0.000 1.294 238 L HN 0.585 nan 8.230 nan 0.000 0.414 239 L N 2.631 123.915 121.223 0.102 0.000 2.260 239 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 239 L C -0.050 176.982 176.870 0.269 0.000 1.057 239 L CA -0.002 54.917 54.840 0.132 0.000 0.811 239 L CB 1.252 43.380 42.059 0.114 0.000 1.184 239 L HN 0.635 nan 8.230 nan 0.000 0.429 240 T N 1.423 116.109 114.554 0.220 0.000 2.918 240 T HA 0.180 4.529 4.350 -0.001 0.000 0.286 240 T C -0.490 174.401 174.700 0.317 0.000 1.026 240 T CA -0.579 61.657 62.100 0.228 0.000 1.031 240 T CB 2.006 70.935 68.868 0.102 0.000 1.046 240 T HN 0.470 nan 8.240 nan 0.000 0.479 241 D N 1.739 122.318 120.400 0.299 0.000 2.308 241 D HA 0.258 4.898 4.640 -0.001 0.000 0.251 241 D C -0.549 175.858 176.300 0.178 0.000 1.127 241 D CA -0.283 53.916 54.000 0.332 0.000 0.876 241 D CB 0.814 41.730 40.800 0.193 0.000 1.176 241 D HN 0.297 nan 8.370 nan 0.000 0.446 242 M N 3.780 123.480 119.600 0.167 0.000 3.718 242 M HA 0.208 4.687 4.480 -0.001 0.000 0.421 242 M C -1.015 175.350 176.300 0.108 0.000 1.795 242 M CA -0.165 55.206 55.300 0.119 0.000 0.603 242 M CB -0.220 32.448 32.600 0.114 0.000 1.428 242 M HN 0.234 nan 8.290 nan 0.000 0.514 243 N N 0.513 119.277 118.700 0.107 0.000 2.230 243 N HA 0.218 4.958 4.740 -0.001 0.000 0.202 243 N C -0.755 174.794 175.510 0.064 0.000 1.119 243 N CA -0.048 53.052 53.050 0.084 0.000 0.851 243 N CB 0.517 39.062 38.487 0.096 0.000 0.990 243 N HN 0.619 nan 8.380 nan 0.000 0.497 244 Q N -2.124 117.716 119.800 0.067 0.000 2.721 244 Q HA 0.244 4.583 4.340 -0.001 0.000 0.282 244 Q C -1.355 174.682 176.000 0.062 0.000 0.932 244 Q CA -0.939 54.897 55.803 0.054 0.000 0.816 244 Q CB 0.976 29.741 28.738 0.046 0.000 1.506 244 Q HN -0.254 nan 8.270 nan 0.000 0.399 245 V N 2.687 122.636 119.914 0.060 0.000 2.625 245 V HA -0.135 3.984 4.120 -0.001 0.000 0.305 245 V C 1.312 177.444 176.094 0.063 0.000 1.055 245 V CA 0.471 62.812 62.300 0.068 0.000 1.209 245 V CB 0.132 32.001 31.823 0.075 0.000 0.877 245 V HN 0.810 nan 8.190 nan 0.000 0.489 246 L N 6.132 127.389 121.223 0.056 0.000 2.005 246 L HA 0.149 4.489 4.340 -0.001 0.000 0.207 246 L C 1.513 178.418 176.870 0.057 0.000 1.072 246 L CA 2.231 57.100 54.840 0.049 0.000 0.744 246 L CB -0.453 41.624 42.059 0.030 0.000 0.895 246 L HN 0.777 nan 8.230 nan 0.000 0.433 247 A N -1.726 121.127 122.820 0.055 0.000 2.240 247 A HA 0.402 4.721 4.320 -0.001 0.000 0.292 247 A C 1.368 179.017 177.584 0.109 0.000 1.121 247 A CA 0.335 52.419 52.037 0.079 0.000 0.851 247 A CB 0.387 19.417 19.000 0.050 0.000 1.167 247 A HN 0.261 nan 8.150 nan 0.000 0.503 248 S N -0.509 115.287 115.700 0.159 0.000 2.528 248 S HA 0.110 4.579 4.470 -0.001 0.000 0.219 248 S C 0.673 175.336 174.600 0.105 0.000 0.985 248 S CA 0.655 58.950 58.200 0.159 0.000 0.914 248 S CB -0.349 63.005 63.200 0.256 0.000 0.776 248 S HN 0.901 nan 8.310 nan 0.000 0.526 249 S N 0.417 116.170 115.700 0.088 0.000 2.671 249 S HA 0.889 5.358 4.470 -0.001 0.000 0.299 249 S C -0.862 173.773 174.600 0.058 0.000 1.116 249 S CA -0.931 57.304 58.200 0.060 0.000 0.912 249 S CB 2.086 65.293 63.200 0.010 0.000 1.130 249 S HN 0.206 nan 8.310 nan 0.000 0.501 250 A N 0.017 122.865 122.820 0.047 0.000 2.414 250 A HA 0.944 5.264 4.320 -0.001 0.000 0.286 250 A C 0.189 177.710 177.584 -0.105 0.000 1.073 250 A CA -0.079 51.970 52.037 0.019 0.000 0.727 250 A CB 0.726 19.814 19.000 0.146 0.000 1.215 250 A HN 2.108 nan 8.150 nan 0.000 0.430 251 G N 1.530 110.271 108.800 -0.098 0.000 2.398 251 G HA2 0.232 4.191 3.960 -0.001 0.000 0.251 251 G HA3 0.232 4.191 3.960 -0.001 0.000 0.251 251 G C -0.116 174.747 174.900 -0.063 0.000 1.277 251 G CA 0.227 45.252 45.100 -0.125 0.000 0.927 251 G HN 0.582 nan 8.290 nan 0.000 0.477 252 N N -0.526 118.159 118.700 -0.025 0.000 2.652 252 N HA 0.384 5.123 4.740 -0.001 0.000 0.226 252 N C 2.339 177.892 175.510 0.072 0.000 1.023 252 N CA 0.944 54.024 53.050 0.051 0.000 1.126 252 N CB 0.038 38.619 38.487 0.156 0.000 1.476 252 N HN 0.649 nan 8.380 nan 0.000 0.537 253 A N 0.995 123.883 122.820 0.114 0.000 1.930 253 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 253 A C 2.253 179.891 177.584 0.088 0.000 1.175 253 A CA 1.679 53.792 52.037 0.127 0.000 0.627 253 A CB -1.113 17.988 19.000 0.168 0.000 0.815 253 A HN 0.228 nan 8.150 nan 0.000 0.443 254 V N -1.843 118.085 119.914 0.025 0.000 2.392 254 V HA -0.260 3.859 4.120 -0.001 0.000 0.249 254 V C 1.849 177.941 176.094 -0.003 0.000 1.059 254 V CA 2.354 64.640 62.300 -0.022 0.000 1.051 254 V CB -1.067 30.658 31.823 -0.164 0.000 0.658 254 V HN 0.606 nan 8.190 nan 0.000 0.455 255 E N 0.457 120.652 120.200 -0.008 0.000 2.216 255 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 255 E C 2.313 178.904 176.600 -0.014 0.000 0.988 255 E CA 1.242 57.634 56.400 -0.013 0.000 0.834 255 E CB -0.058 29.626 29.700 -0.027 0.000 0.772 255 E HN 0.610 nan 8.360 nan 0.000 0.479 256 V N 1.431 121.357 119.914 0.021 0.000 2.358 256 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 256 V C 2.256 178.359 176.094 0.014 0.000 1.047 256 V CA 1.544 63.877 62.300 0.056 0.000 1.035 256 V CB -0.483 31.431 31.823 0.151 0.000 0.658 256 V HN 0.190 nan 8.190 nan 0.000 0.452 257 R N 0.085 120.587 120.500 0.004 0.000 2.080 257 R HA -0.240 4.100 4.340 -0.001 0.000 0.236 257 R C 2.394 178.605 176.300 -0.149 0.000 1.137 257 R CA 1.964 57.976 56.100 -0.147 0.000 0.943 257 R CB -0.440 29.885 30.300 0.041 0.000 0.846 257 R HN 0.614 nan 8.270 nan 0.000 0.431 258 E N 0.503 120.686 120.200 -0.029 0.000 2.160 258 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 258 E C 1.885 178.495 176.600 0.018 0.000 0.991 258 E CA 1.215 57.638 56.400 0.039 0.000 0.810 258 E CB 0.002 29.753 29.700 0.084 0.000 0.742 258 E HN 0.391 nan 8.360 nan 0.000 0.466 259 A N 0.217 122.981 122.820 -0.092 0.000 1.873 259 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 259 A C 2.388 179.845 177.584 -0.211 0.000 1.186 259 A CA 1.442 53.358 52.037 -0.201 0.000 0.616 259 A CB -0.644 18.162 19.000 -0.323 0.000 0.823 259 A HN 0.208 nan 8.150 nan 0.000 0.442 260 V N 0.188 119.938 119.914 -0.273 0.000 2.295 260 V HA -0.338 3.781 4.120 -0.001 0.000 0.246 260 V C 2.615 178.622 176.094 -0.144 0.000 1.049 260 V CA 2.284 64.417 62.300 -0.277 0.000 1.024 260 V CB -1.107 30.430 31.823 -0.477 0.000 0.648 260 V HN 0.640 nan 8.190 nan 0.000 0.447 261 Q N -1.096 118.633 119.800 -0.119 0.000 2.124 261 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 261 Q C 2.133 178.191 176.000 0.097 0.000 0.977 261 Q CA 1.933 57.750 55.803 0.023 0.000 0.850 261 Q CB -0.289 28.499 28.738 0.082 0.000 0.901 261 Q HN 0.675 nan 8.270 nan 0.000 0.429 262 F N 1.299 121.224 119.950 -0.041 0.000 2.060 262 F HA -0.166 4.360 4.527 -0.001 0.000 0.295 262 F C 1.782 177.557 175.800 -0.040 0.000 1.120 262 F CA 1.282 59.263 58.000 -0.032 0.000 1.205 262 F CB -0.256 38.714 39.000 -0.049 0.000 0.986 262 F HN -0.064 nan 8.300 nan 0.000 0.470 263 L N -0.009 121.396 121.223 0.303 0.000 2.187 263 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 263 L C 2.216 179.128 176.870 0.069 0.000 1.100 263 L CA 1.793 56.734 54.840 0.168 0.000 0.765 263 L CB -1.122 40.944 42.059 0.012 0.000 0.904 263 L HN 0.393 nan 8.230 nan 0.000 0.437 264 T N -4.382 110.198 114.554 0.042 0.000 3.107 264 T HA 0.243 4.593 4.350 -0.001 0.000 0.249 264 T C 1.460 176.163 174.700 0.006 0.000 1.096 264 T CA 0.414 62.536 62.100 0.037 0.000 1.012 264 T CB 0.574 69.477 68.868 0.058 0.000 0.977 264 T HN 0.448 nan 8.240 nan 0.000 0.527 265 G N 1.686 110.460 108.800 -0.042 0.000 2.159 265 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.256 265 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.256 265 G C 0.592 175.462 174.900 -0.049 0.000 0.977 265 G CA 0.675 45.722 45.100 -0.089 0.000 0.652 265 G HN 0.664 nan 8.290 nan 0.000 0.531 266 E N -1.164 119.043 120.200 0.012 0.000 2.072 266 E HA 0.095 4.444 4.350 -0.001 0.000 0.191 266 E C 0.657 177.328 176.600 0.118 0.000 0.985 266 E CA 0.843 57.280 56.400 0.062 0.000 0.801 266 E CB 0.060 29.817 29.700 0.095 0.000 0.750 266 E HN 0.817 nan 8.360 nan 0.000 0.452 267 Y N -0.909 119.357 120.300 -0.057 0.000 2.482 267 Y HA 0.445 4.994 4.550 -0.001 0.000 0.334 267 Y C -1.660 174.186 175.900 -0.089 0.000 1.091 267 Y CA -1.006 57.059 58.100 -0.060 0.000 1.027 267 Y CB 1.515 39.971 38.460 -0.006 0.000 1.306 267 Y HN -0.199 nan 8.280 nan 0.000 0.446 268 R N 4.448 124.483 120.500 -0.776 0.000 2.507 268 R HA 0.223 4.562 4.340 -0.001 0.000 0.298 268 R C -1.081 174.808 176.300 -0.686 0.000 1.087 268 R CA -0.926 54.788 56.100 -0.644 0.000 0.917 268 R CB 1.223 31.080 30.300 -0.738 0.000 1.173 268 R HN 0.679 nan 8.270 nan 0.000 0.472 269 N N 4.596 123.034 118.700 -0.437 0.000 2.412 269 N HA -0.008 4.732 4.740 -0.001 0.000 0.258 269 N C -1.433 174.042 175.510 -0.058 0.000 1.236 269 N CA -1.034 51.885 53.050 -0.218 0.000 0.882 269 N CB 1.092 39.607 38.487 0.047 0.000 1.066 269 N HN 0.310 nan 8.380 nan 0.000 0.465 270 P HA -0.127 nan 4.420 nan 0.000 0.216 270 P C 0.829 178.190 177.300 0.103 0.000 1.153 270 P CA 1.366 64.463 63.100 -0.004 0.000 0.848 270 P CB 0.380 32.058 31.700 -0.038 0.000 0.787 271 R N -0.644 119.902 120.500 0.077 0.000 2.066 271 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 271 R C 2.557 178.916 176.300 0.099 0.000 1.131 271 R CA 0.840 56.985 56.100 0.075 0.000 0.955 271 R CB -1.331 28.999 30.300 0.050 0.000 0.851 271 R HN 0.130 nan 8.270 nan 0.000 0.432 272 L N 0.707 122.000 121.223 0.115 0.000 2.079 272 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 272 L C 2.020 179.000 176.870 0.182 0.000 1.081 272 L CA 1.587 56.491 54.840 0.107 0.000 0.752 272 L CB -0.575 41.552 42.059 0.113 0.000 0.896 272 L HN 0.058 nan 8.230 nan 0.000 0.433 273 F N 0.227 120.275 119.950 0.163 0.000 2.134 273 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 273 F C 2.180 178.038 175.800 0.096 0.000 1.097 273 F CA 1.887 60.020 58.000 0.223 0.000 1.264 273 F CB -0.318 38.733 39.000 0.086 0.000 1.001 273 F HN 0.182 nan 8.300 nan 0.000 0.479 274 D N 0.131 120.638 120.400 0.179 0.000 2.087 274 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 274 D C 2.550 178.822 176.300 -0.046 0.000 0.993 274 D CA 1.960 55.990 54.000 0.049 0.000 0.828 274 D CB -0.721 40.121 40.800 0.069 0.000 0.968 274 D HN 0.209 nan 8.370 nan 0.000 0.448 275 V N 0.993 120.894 119.914 -0.021 0.000 2.287 275 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 275 V C 2.548 178.588 176.094 -0.089 0.000 1.053 275 V CA 2.104 64.380 62.300 -0.041 0.000 1.027 275 V CB -0.906 30.904 31.823 -0.021 0.000 0.646 275 V HN 0.233 nan 8.190 nan 0.000 0.447 276 T N -0.395 114.084 114.554 -0.125 0.000 2.708 276 T HA -0.201 4.148 4.350 -0.001 0.000 0.266 276 T C 1.980 176.557 174.700 -0.205 0.000 1.037 276 T CA 1.603 63.594 62.100 -0.182 0.000 1.146 276 T CB -0.294 68.421 68.868 -0.255 0.000 0.865 276 T HN 0.162 nan 8.240 nan 0.000 0.435 277 M N 1.074 120.493 119.600 -0.302 0.000 2.086 277 M HA -0.016 4.463 4.480 -0.001 0.000 0.261 277 M C 2.830 179.030 176.300 -0.167 0.000 1.067 277 M CA 1.546 56.660 55.300 -0.310 0.000 1.116 277 M CB -1.471 30.843 32.600 -0.475 0.000 1.348 277 M HN 0.326 nan 8.290 nan 0.000 0.407 278 A N 0.510 123.255 122.820 -0.126 0.000 1.873 278 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 278 A C 2.261 179.810 177.584 -0.059 0.000 1.193 278 A CA 1.656 53.651 52.037 -0.071 0.000 0.629 278 A CB -1.099 17.873 19.000 -0.045 0.000 0.826 278 A HN 0.505 nan 8.150 nan 0.000 0.447 279 L N -0.886 120.298 121.223 -0.065 0.000 2.079 279 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 279 L C 2.726 179.563 176.870 -0.055 0.000 1.081 279 L CA 1.321 56.130 54.840 -0.052 0.000 0.752 279 L CB -0.774 41.249 42.059 -0.059 0.000 0.896 279 L HN 0.515 nan 8.230 nan 0.000 0.433 280 C N -1.184 118.071 119.300 -0.076 0.000 2.440 280 C HA -0.089 4.370 4.460 -0.001 0.000 0.278 280 C C 2.843 177.800 174.990 -0.055 0.000 1.295 280 C CA 0.215 59.191 59.018 -0.069 0.000 1.738 280 C CB -0.399 27.289 27.740 -0.087 0.000 1.987 280 C HN 0.329 nan 8.230 nan 0.000 0.492 281 V N 1.232 121.112 119.914 -0.056 0.000 2.287 281 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 281 V C 2.562 178.640 176.094 -0.027 0.000 1.053 281 V CA 1.973 64.249 62.300 -0.040 0.000 1.027 281 V CB -0.638 31.162 31.823 -0.038 0.000 0.646 281 V HN 0.497 nan 8.190 nan 0.000 0.447 282 E N -0.420 119.765 120.200 -0.025 0.000 2.085 282 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 282 E C 2.142 178.734 176.600 -0.014 0.000 0.994 282 E CA 1.564 57.956 56.400 -0.014 0.000 0.801 282 E CB -0.407 29.287 29.700 -0.010 0.000 0.743 282 E HN 0.566 nan 8.360 nan 0.000 0.453 283 M N 0.016 119.604 119.600 -0.021 0.000 2.175 283 M HA -0.085 4.395 4.480 -0.001 0.000 0.264 283 M C 2.335 178.623 176.300 -0.021 0.000 1.063 283 M CA 1.002 56.290 55.300 -0.020 0.000 1.119 283 M CB -0.169 32.414 32.600 -0.028 0.000 1.377 283 M HN 0.055 nan 8.290 nan 0.000 0.415 284 L N -0.271 120.937 121.223 -0.025 0.000 2.093 284 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 284 L C 2.282 179.144 176.870 -0.013 0.000 1.085 284 L CA 1.212 56.039 54.840 -0.023 0.000 0.755 284 L CB -0.563 41.481 42.059 -0.026 0.000 0.904 284 L HN 0.325 nan 8.230 nan 0.000 0.435 285 I N -0.723 119.841 120.570 -0.010 0.000 2.162 285 I HA -0.241 3.928 4.170 -0.001 0.000 0.238 285 I C 2.654 178.771 176.117 -0.000 0.000 1.076 285 I CA 1.147 62.445 61.300 -0.004 0.000 1.353 285 I CB -0.256 37.742 38.000 -0.003 0.000 1.063 285 I HN 0.113 nan 8.210 nan 0.000 0.408 286 S N 0.751 116.451 115.700 0.000 0.000 2.383 286 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 286 S C 1.949 176.553 174.600 0.006 0.000 1.030 286 S CA 1.481 59.684 58.200 0.005 0.000 1.002 286 S CB -0.719 62.484 63.200 0.005 0.000 0.829 286 S HN 0.664 nan 8.310 nan 0.000 0.467 287 G N 0.089 108.890 108.800 0.002 0.000 2.848 287 G HA2 0.057 4.017 3.960 -0.001 0.000 0.208 287 G HA3 0.057 4.017 3.960 -0.001 0.000 0.208 287 G C 0.412 175.317 174.900 0.008 0.000 1.152 287 G CA 0.188 45.291 45.100 0.005 0.000 0.789 287 G HN 0.325 nan 8.290 nan 0.000 0.531 288 K N -1.784 118.619 120.400 0.006 0.000 3.341 288 K HA -0.159 4.160 4.320 -0.001 0.000 0.305 288 K C 1.408 178.011 176.600 0.004 0.000 1.270 288 K CA 0.513 56.804 56.287 0.007 0.000 0.897 288 K CB -1.964 30.543 32.500 0.012 0.000 1.264 288 K HN 0.418 nan 8.250 nan 0.000 0.468 289 L N -1.441 119.780 121.223 -0.002 0.000 2.313 289 L HA 0.132 4.471 4.340 -0.001 0.000 0.214 289 L C 0.825 177.691 176.870 -0.007 0.000 1.119 289 L CA 0.885 55.721 54.840 -0.007 0.000 0.809 289 L CB -0.021 42.026 42.059 -0.020 0.000 0.933 289 L HN 0.334 nan 8.230 nan 0.000 0.449 290 A N -0.570 122.247 122.820 -0.006 0.000 2.547 290 A HA 0.487 4.806 4.320 -0.001 0.000 0.297 290 A C 0.109 177.692 177.584 -0.002 0.000 1.056 290 A CA -0.649 51.385 52.037 -0.005 0.000 0.688 290 A CB 1.469 20.464 19.000 -0.008 0.000 1.282 290 A HN 0.101 nan 8.150 nan 0.000 0.400 291 K N 0.529 120.929 120.400 0.000 0.000 2.214 291 K HA 0.220 4.540 4.320 -0.001 0.000 0.201 291 K C 0.149 176.750 176.600 0.001 0.000 1.049 291 K CA 0.928 57.216 56.287 0.002 0.000 0.978 291 K CB 0.022 32.524 32.500 0.003 0.000 0.842 291 K HN 0.464 nan 8.250 nan 0.000 0.474 292 D N 0.957 121.357 120.400 0.001 0.000 2.210 292 D HA 0.021 4.660 4.640 -0.001 0.000 0.249 292 D C 0.212 176.512 176.300 -0.001 0.000 1.062 292 D CA -0.509 53.491 54.000 0.001 0.000 0.891 292 D CB 1.220 42.021 40.800 0.002 0.000 1.186 292 D HN 0.230 nan 8.370 nan 0.000 0.432 293 D N 2.726 123.126 120.400 -0.001 0.000 2.123 293 D HA -0.225 4.414 4.640 -0.001 0.000 0.196 293 D C 1.419 177.717 176.300 -0.003 0.000 0.992 293 D CA 1.256 55.254 54.000 -0.003 0.000 0.833 293 D CB 0.219 41.018 40.800 -0.001 0.000 0.954 293 D HN 0.446 nan 8.370 nan 0.000 0.455 294 A N 0.740 123.560 122.820 0.001 0.000 2.019 294 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 294 A C 2.101 179.686 177.584 0.002 0.000 1.164 294 A CA 1.505 53.544 52.037 0.003 0.000 0.644 294 A CB -0.491 18.512 19.000 0.005 0.000 0.805 294 A HN 0.438 nan 8.150 nan 0.000 0.449 295 E N -0.245 119.955 120.200 0.000 0.000 2.158 295 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 295 E C 2.073 178.671 176.600 -0.004 0.000 0.982 295 E CA 0.716 57.116 56.400 -0.001 0.000 0.823 295 E CB -0.174 29.525 29.700 -0.001 0.000 0.766 295 E HN 0.538 nan 8.360 nan 0.000 0.468 296 A N 1.577 124.392 122.820 -0.007 0.000 1.841 296 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 296 A C 2.184 179.759 177.584 -0.016 0.000 1.195 296 A CA 1.289 53.318 52.037 -0.014 0.000 0.611 296 A CB -0.464 18.526 19.000 -0.018 0.000 0.835 296 A HN 0.145 nan 8.150 nan 0.000 0.443 297 R N -0.528 119.964 120.500 -0.013 0.000 2.105 297 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 297 R C 2.449 178.752 176.300 0.006 0.000 1.135 297 R CA 1.258 57.352 56.100 -0.010 0.000 0.967 297 R CB -0.495 29.806 30.300 0.001 0.000 0.861 297 R HN 0.542 nan 8.270 nan 0.000 0.442 298 A N 1.522 124.346 122.820 0.007 0.000 1.877 298 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 298 A C 1.947 179.536 177.584 0.009 0.000 1.186 298 A CA 1.424 53.468 52.037 0.012 0.000 0.620 298 A CB -0.267 18.738 19.000 0.008 0.000 0.822 298 A HN 0.216 nan 8.150 nan 0.000 0.443 299 K N -0.402 119.999 120.400 0.001 0.000 2.026 299 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 299 K C 1.908 178.507 176.600 -0.001 0.000 1.048 299 K CA 1.467 57.753 56.287 -0.002 0.000 0.929 299 K CB -0.445 32.049 32.500 -0.009 0.000 0.713 299 K HN 0.462 nan 8.250 nan 0.000 0.439 300 L N 0.833 122.052 121.223 -0.006 0.000 2.017 300 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 300 L C 2.747 179.630 176.870 0.021 0.000 1.073 300 L CA 1.156 55.992 54.840 -0.006 0.000 0.745 300 L CB -0.430 41.608 42.059 -0.034 0.000 0.894 300 L HN 0.155 nan 8.230 nan 0.000 0.432 301 Q N 0.236 120.056 119.800 0.034 0.000 2.135 301 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 301 Q C 2.195 178.224 176.000 0.048 0.000 0.981 301 Q CA 2.034 57.879 55.803 0.070 0.000 0.856 301 Q CB -0.281 28.502 28.738 0.076 0.000 0.902 301 Q HN 0.462 nan 8.270 nan 0.000 0.425 302 A N -0.274 122.564 122.820 0.029 0.000 1.883 302 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 302 A C 2.190 179.787 177.584 0.023 0.000 1.186 302 A CA 2.156 54.206 52.037 0.021 0.000 0.624 302 A CB -1.280 17.727 19.000 0.013 0.000 0.822 302 A HN 0.515 nan 8.150 nan 0.000 0.444 303 V N -2.125 117.803 119.914 0.023 0.000 2.626 303 V HA -0.152 3.968 4.120 -0.001 0.000 0.252 303 V C 2.209 178.328 176.094 0.042 0.000 1.067 303 V CA 1.874 64.190 62.300 0.026 0.000 1.081 303 V CB -0.847 30.986 31.823 0.018 0.000 0.686 303 V HN 0.446 nan 8.190 nan 0.000 0.468 304 L N 0.046 121.301 121.223 0.053 0.000 2.044 304 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 304 L C 2.605 179.497 176.870 0.036 0.000 1.075 304 L CA 1.882 56.761 54.840 0.065 0.000 0.747 304 L CB -0.628 41.489 42.059 0.097 0.000 0.903 304 L HN 0.290 nan 8.230 nan 0.000 0.435 305 D N 0.121 120.537 120.400 0.028 0.000 2.144 305 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 305 D C 1.616 177.925 176.300 0.015 0.000 0.978 305 D CA 1.232 55.240 54.000 0.012 0.000 0.833 305 D CB -0.368 40.438 40.800 0.009 0.000 0.961 305 D HN 0.438 nan 8.370 nan 0.000 0.470 306 N N -0.468 118.244 118.700 0.020 0.000 2.398 306 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 306 N C 1.392 176.919 175.510 0.029 0.000 1.122 306 N CA 0.999 54.062 53.050 0.021 0.000 0.866 306 N CB 0.208 38.706 38.487 0.019 0.000 0.970 306 N HN 0.167 nan 8.380 nan 0.000 0.462 307 G N 0.482 109.304 108.800 0.036 0.000 2.179 307 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.260 307 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.260 307 G C 0.851 175.786 174.900 0.057 0.000 0.977 307 G CA 0.556 45.686 45.100 0.049 0.000 0.641 307 G HN 0.509 nan 8.290 nan 0.000 0.533 308 K N 0.502 120.930 120.400 0.046 0.000 2.032 308 K HA 0.121 4.440 4.320 -0.001 0.000 0.209 308 K C 2.978 179.612 176.600 0.058 0.000 1.048 308 K CA 2.029 58.342 56.287 0.043 0.000 0.927 308 K CB -0.393 32.123 32.500 0.026 0.000 0.712 308 K HN 0.696 nan 8.250 nan 0.000 0.441 309 A N 0.929 123.785 122.820 0.060 0.000 1.908 309 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 309 A C 2.300 179.954 177.584 0.118 0.000 1.181 309 A CA 2.065 54.147 52.037 0.074 0.000 0.627 309 A CB -0.841 18.201 19.000 0.068 0.000 0.818 309 A HN 0.479 nan 8.150 nan 0.000 0.445 310 A N -0.621 122.270 122.820 0.119 0.000 1.930 310 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 310 A C 2.035 179.749 177.584 0.217 0.000 1.175 310 A CA 1.765 53.903 52.037 0.168 0.000 0.627 310 A CB -0.514 18.564 19.000 0.129 0.000 0.815 310 A HN 0.677 nan 8.150 nan 0.000 0.443 311 E N -0.195 120.092 120.200 0.146 0.000 2.077 311 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 311 E C 1.814 178.486 176.600 0.119 0.000 0.989 311 E CA 1.421 57.894 56.400 0.122 0.000 0.800 311 E CB -0.093 29.655 29.700 0.081 0.000 0.746 311 E HN 0.328 nan 8.360 nan 0.000 0.452 312 V N 0.905 120.889 119.914 0.116 0.000 2.515 312 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 312 V C 2.015 178.192 176.094 0.137 0.000 1.058 312 V CA 1.636 63.993 62.300 0.095 0.000 1.064 312 V CB -0.606 31.257 31.823 0.067 0.000 0.675 312 V HN 0.346 nan 8.190 nan 0.000 0.461 313 F N 2.078 122.057 119.950 0.048 0.000 2.146 313 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 313 F C 2.168 178.023 175.800 0.091 0.000 1.096 313 F CA 1.600 59.636 58.000 0.061 0.000 1.275 313 F CB -0.832 38.208 39.000 0.067 0.000 1.008 313 F HN 0.135 nan 8.300 nan 0.000 0.480 314 G N 0.161 108.999 108.800 0.063 0.000 2.402 314 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 314 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 314 G C 1.841 176.714 174.900 -0.045 0.000 1.162 314 G CA 0.541 45.640 45.100 -0.002 0.000 0.777 314 G HN 0.307 nan 8.290 nan 0.000 0.539 315 R N -0.615 119.884 120.500 -0.002 0.000 2.096 315 R HA 0.032 4.371 4.340 -0.001 0.000 0.235 315 R C 2.522 178.799 176.300 -0.038 0.000 1.127 315 R CA 1.378 57.474 56.100 -0.007 0.000 0.968 315 R CB -0.357 29.952 30.300 0.015 0.000 0.861 315 R HN 0.427 nan 8.270 nan 0.000 0.440 316 M N 0.571 120.136 119.600 -0.059 0.000 2.077 316 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 316 M C 2.010 178.268 176.300 -0.070 0.000 1.070 316 M CA 1.661 56.930 55.300 -0.052 0.000 1.125 316 M CB 0.031 32.614 32.600 -0.028 0.000 1.339 316 M HN -0.024 nan 8.290 nan 0.000 0.409 317 V N 1.243 121.052 119.914 -0.176 0.000 2.324 317 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 317 V C 2.739 178.774 176.094 -0.098 0.000 1.060 317 V CA 2.064 64.297 62.300 -0.110 0.000 1.042 317 V CB -1.575 29.998 31.823 -0.417 0.000 0.650 317 V HN 0.677 nan 8.190 nan 0.000 0.450 318 A N -0.070 122.690 122.820 -0.100 0.000 1.873 318 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 318 A C 2.433 179.959 177.584 -0.096 0.000 1.186 318 A CA 1.914 53.902 52.037 -0.081 0.000 0.616 318 A CB -0.884 18.091 19.000 -0.042 0.000 0.823 318 A HN 0.588 nan 8.150 nan 0.000 0.442 319 A N -0.980 121.789 122.820 -0.085 0.000 2.024 319 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 319 A C 1.827 179.325 177.584 -0.143 0.000 1.164 319 A CA 1.580 53.568 52.037 -0.081 0.000 0.643 319 A CB -0.407 18.566 19.000 -0.045 0.000 0.806 319 A HN 0.648 nan 8.150 nan 0.000 0.451 320 Q N -1.778 117.870 119.800 -0.254 0.000 2.242 320 Q HA 0.221 4.560 4.340 -0.001 0.000 0.246 320 Q C -0.335 175.376 176.000 -0.481 0.000 0.883 320 Q CA -0.236 55.282 55.803 -0.475 0.000 0.984 320 Q CB 0.382 28.557 28.738 -0.939 0.000 1.096 320 Q HN 0.429 nan 8.270 nan 0.000 0.452 321 K N -2.127 118.115 120.400 -0.264 0.000 3.512 321 K HA -0.159 4.161 4.320 -0.001 0.000 0.309 321 K C 0.239 176.739 176.600 -0.167 0.000 1.350 321 K CA 0.900 57.073 56.287 -0.190 0.000 0.960 321 K CB -1.779 30.614 32.500 -0.178 0.000 1.290 321 K HN 0.518 nan 8.250 nan 0.000 0.454 322 G N 0.442 109.141 108.800 -0.168 0.000 2.588 322 G HA2 0.479 4.438 3.960 -0.001 0.000 0.281 322 G HA3 0.479 4.438 3.960 -0.001 0.000 0.281 322 G C -2.397 172.403 174.900 -0.167 0.000 1.236 322 G CA -1.200 43.818 45.100 -0.136 0.000 0.969 322 G HN -0.068 nan 8.290 nan 0.000 0.504 323 P HA 0.124 nan 4.420 nan 0.000 0.266 323 P C 0.813 178.070 177.300 -0.072 0.000 1.195 323 P CA 0.192 63.131 63.100 -0.269 0.000 0.768 323 P CB 0.697 31.974 31.700 -0.704 0.000 0.838 324 T N -0.455 114.092 114.554 -0.012 0.000 3.055 324 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 324 T C 0.587 175.346 174.700 0.097 0.000 1.111 324 T CA 1.099 63.221 62.100 0.037 0.000 1.118 324 T CB -0.413 68.478 68.868 0.039 0.000 0.909 324 T HN 0.568 nan 8.240 nan 0.000 0.501 325 D N 0.013 120.508 120.400 0.159 0.000 2.957 325 D HA 0.115 4.755 4.640 -0.001 0.000 0.352 325 D C 0.704 177.199 176.300 0.326 0.000 1.352 325 D CA -0.635 53.494 54.000 0.216 0.000 0.831 325 D CB -0.528 40.391 40.800 0.200 0.000 1.147 325 D HN 0.162 nan 8.370 nan 0.000 0.467 326 F N 1.782 121.823 119.950 0.153 0.000 2.098 326 F HA -0.134 4.392 4.527 -0.001 0.000 0.294 326 F C 2.136 178.134 175.800 0.330 0.000 1.107 326 F CA 1.731 59.867 58.000 0.226 0.000 1.234 326 F CB -0.105 38.934 39.000 0.066 0.000 1.002 326 F HN 0.021 nan 8.300 nan 0.000 0.472 327 V N -1.389 118.693 119.914 0.278 0.000 3.078 327 V HA -0.134 3.985 4.120 -0.001 0.000 0.265 327 V C 1.521 177.743 176.094 0.214 0.000 1.122 327 V CA 1.966 64.406 62.300 0.233 0.000 1.141 327 V CB -0.676 31.333 31.823 0.312 0.000 0.735 327 V HN 0.351 nan 8.190 nan 0.000 0.498 328 E N 0.722 121.018 120.200 0.161 0.000 2.162 328 E HA 0.167 4.517 4.350 -0.001 0.000 0.193 328 E C 1.453 178.061 176.600 0.013 0.000 0.953 328 E CA 0.794 57.256 56.400 0.102 0.000 0.849 328 E CB -0.044 29.712 29.700 0.094 0.000 0.810 328 E HN 0.584 nan 8.360 nan 0.000 0.470 329 N N 0.265 118.976 118.700 0.018 0.000 2.416 329 N HA 0.039 4.778 4.740 -0.001 0.000 0.267 329 N C 0.194 175.602 175.510 -0.170 0.000 1.294 329 N CA -0.033 52.945 53.050 -0.120 0.000 0.891 329 N CB 0.520 38.958 38.487 -0.081 0.000 1.238 329 N HN 0.235 nan 8.380 nan 0.000 0.508 330 Y N -0.210 119.915 120.300 -0.293 0.000 2.298 330 Y HA -0.111 4.439 4.550 -0.001 0.000 0.287 330 Y C 2.070 177.866 175.900 -0.174 0.000 1.164 330 Y CA 1.254 59.010 58.100 -0.572 0.000 1.229 330 Y CB -0.563 37.302 38.460 -0.992 0.000 0.977 330 Y HN 0.029 nan 8.280 nan 0.000 0.538 331 A N 1.224 123.694 122.820 -0.583 0.000 1.969 331 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 331 A C 2.324 179.784 177.584 -0.207 0.000 1.169 331 A CA 1.490 53.312 52.037 -0.358 0.000 0.635 331 A CB -0.642 18.068 19.000 -0.485 0.000 0.810 331 A HN 0.550 nan 8.150 nan 0.000 0.445 332 K N -1.906 118.306 120.400 -0.315 0.000 2.366 332 K HA -0.093 4.227 4.320 -0.001 0.000 0.198 332 K C 1.059 177.418 176.600 -0.402 0.000 1.044 332 K CA 1.158 57.203 56.287 -0.404 0.000 0.973 332 K CB -0.114 32.032 32.500 -0.591 0.000 0.767 332 K HN 0.567 nan 8.250 nan 0.000 0.475 333 Y N 0.370 120.719 120.300 0.081 0.000 2.539 333 Y HA 0.220 4.770 4.550 -0.001 0.000 0.284 333 Y C 0.560 176.561 175.900 0.168 0.000 1.134 333 Y CA -0.381 57.811 58.100 0.154 0.000 1.251 333 Y CB 0.211 38.838 38.460 0.278 0.000 1.260 333 Y HN -0.202 nan 8.280 nan 0.000 0.528 334 L N 5.016 126.458 121.223 0.366 0.000 2.477 334 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 334 L C -2.050 174.934 176.870 0.190 0.000 1.157 334 L CA -1.721 53.293 54.840 0.291 0.000 0.889 334 L CB -0.013 42.246 42.059 0.333 0.000 1.158 334 L HN -0.041 nan 8.230 nan 0.000 0.473 335 P HA 0.048 nan 4.420 nan 0.000 0.268 335 P C -0.452 176.934 177.300 0.144 0.000 1.204 335 P CA -0.137 63.048 63.100 0.141 0.000 0.768 335 P CB 0.758 32.548 31.700 0.151 0.000 0.842 336 T N 1.823 116.447 114.554 0.116 0.000 2.907 336 T HA 0.509 4.858 4.350 -0.001 0.000 0.284 336 T C 0.304 175.070 174.700 0.110 0.000 1.004 336 T CA -0.233 61.938 62.100 0.118 0.000 1.063 336 T CB 1.167 70.081 68.868 0.076 0.000 0.992 336 T HN 0.498 nan 8.240 nan 0.000 0.483 337 A N 2.847 125.745 122.820 0.130 0.000 2.351 337 A HA 0.431 4.751 4.320 -0.001 0.000 0.257 337 A C 1.596 179.217 177.584 0.061 0.000 1.087 337 A CA -0.523 51.580 52.037 0.111 0.000 0.798 337 A CB 0.078 19.178 19.000 0.167 0.000 1.033 337 A HN 1.073 nan 8.150 nan 0.000 0.488 338 M N 0.954 120.589 119.600 0.058 0.000 2.065 338 M HA -0.051 4.428 4.480 -0.001 0.000 0.259 338 M C 0.301 176.609 176.300 0.013 0.000 1.071 338 M CA 1.759 57.079 55.300 0.034 0.000 1.109 338 M CB -0.130 32.493 32.600 0.038 0.000 1.313 338 M HN 0.579 nan 8.290 nan 0.000 0.408 339 L N 1.309 122.550 121.223 0.031 0.000 2.296 339 L HA 0.404 4.743 4.340 -0.001 0.000 0.286 339 L C -1.374 175.508 176.870 0.020 0.000 1.023 339 L CA 0.219 55.062 54.840 0.003 0.000 0.812 339 L CB 1.642 43.711 42.059 0.016 0.000 1.223 339 L HN 0.051 nan 8.230 nan 0.000 0.421 340 T N 5.557 120.073 114.554 -0.063 0.000 2.934 340 T HA 0.399 4.748 4.350 -0.001 0.000 0.328 340 T C -0.671 174.001 174.700 -0.047 0.000 1.068 340 T CA -0.552 61.484 62.100 -0.105 0.000 1.018 340 T CB 0.445 69.137 68.868 -0.294 0.000 1.009 340 T HN 0.562 nan 8.240 nan 0.000 0.471 341 K N 1.799 122.269 120.400 0.117 0.000 2.426 341 K HA 0.792 5.111 4.320 -0.001 0.000 0.251 341 K C -0.907 175.936 176.600 0.406 0.000 0.941 341 K CA -0.750 55.579 56.287 0.070 0.000 0.808 341 K CB 2.221 34.448 32.500 -0.455 0.000 1.265 341 K HN 0.580 nan 8.250 nan 0.000 0.432 342 A N 2.149 125.099 122.820 0.217 0.000 2.322 342 A HA 0.423 4.743 4.320 -0.001 0.000 0.269 342 A C -0.813 176.880 177.584 0.182 0.000 1.094 342 A CA -0.581 51.516 52.037 0.101 0.000 0.807 342 A CB 1.200 20.096 19.000 -0.173 0.000 1.047 342 A HN 0.431 nan 8.150 nan 0.000 0.487 343 V N 2.587 122.485 119.914 -0.026 0.000 2.459 343 V HA 0.672 4.791 4.120 -0.001 0.000 0.295 343 V C -1.474 174.481 176.094 -0.232 0.000 1.029 343 V CA -0.478 61.825 62.300 0.005 0.000 0.874 343 V CB 0.992 32.727 31.823 -0.148 0.000 0.985 343 V HN 0.760 nan 8.190 nan 0.000 0.438 344 Y N 4.044 124.395 120.300 0.085 0.000 2.487 344 Y HA 0.765 5.315 4.550 -0.001 0.000 0.337 344 Y C 0.714 176.622 175.900 0.014 0.000 1.076 344 Y CA -0.179 57.943 58.100 0.037 0.000 1.115 344 Y CB 1.826 40.310 38.460 0.040 0.000 1.235 344 Y HN 0.838 nan 8.280 nan 0.000 0.468 345 A N 0.991 123.907 122.820 0.159 0.000 2.386 345 A HA 0.110 4.430 4.320 -0.001 0.000 0.248 345 A C 0.701 178.332 177.584 0.078 0.000 1.082 345 A CA -0.275 51.808 52.037 0.076 0.000 0.789 345 A CB 0.093 19.118 19.000 0.042 0.000 1.025 345 A HN 0.881 nan 8.150 nan 0.000 0.490 346 D N -0.381 120.047 120.400 0.048 0.000 2.348 346 D HA 0.028 4.667 4.640 -0.001 0.000 0.216 346 D C 0.578 176.893 176.300 0.025 0.000 0.970 346 D CA 1.604 55.627 54.000 0.039 0.000 0.889 346 D CB 0.283 41.101 40.800 0.030 0.000 0.912 346 D HN 0.543 nan 8.370 nan 0.000 0.524 347 T N -0.849 113.718 114.554 0.022 0.000 2.787 347 T HA 0.293 4.643 4.350 -0.001 0.000 0.297 347 T C -1.282 173.419 174.700 0.002 0.000 1.221 347 T CA -0.716 61.390 62.100 0.010 0.000 1.006 347 T CB 1.976 70.851 68.868 0.011 0.000 1.328 347 T HN -0.258 nan 8.240 nan 0.000 0.509 348 E N -0.138 120.055 120.200 -0.012 0.000 2.280 348 E HA 0.672 5.022 4.350 -0.001 0.000 0.264 348 E C 0.211 176.785 176.600 -0.043 0.000 1.064 348 E CA -0.381 55.996 56.400 -0.039 0.000 0.900 348 E CB 1.479 31.150 29.700 -0.049 0.000 1.123 348 E HN 1.030 nan 8.360 nan 0.000 0.418 349 G N 0.086 108.818 108.800 -0.114 0.000 2.350 349 G HA2 0.085 4.044 3.960 -0.001 0.000 0.282 349 G HA3 0.085 4.044 3.960 -0.001 0.000 0.282 349 G C -1.759 172.998 174.900 -0.239 0.000 1.314 349 G CA -1.101 43.946 45.100 -0.088 0.000 0.915 349 G HN 0.269 nan 8.290 nan 0.000 0.499 350 F N -0.104 119.852 119.950 0.010 0.000 2.458 350 F HA 0.575 5.101 4.527 -0.001 0.000 0.330 350 F C 0.909 176.713 175.800 0.006 0.000 1.082 350 F CA -0.757 57.248 58.000 0.009 0.000 0.995 350 F CB 2.239 41.243 39.000 0.007 0.000 1.170 350 F HN 0.235 nan 8.300 nan 0.000 0.478 351 V N 2.787 122.801 119.914 0.167 0.000 2.397 351 V HA 0.025 4.144 4.120 -0.001 0.000 0.262 351 V C 0.783 176.941 176.094 0.106 0.000 1.047 351 V CA 0.489 62.846 62.300 0.095 0.000 1.003 351 V CB 0.173 32.031 31.823 0.057 0.000 1.037 351 V HN 0.983 nan 8.190 nan 0.000 0.480 352 S N 3.411 119.161 115.700 0.083 0.000 2.439 352 S HA 0.115 4.585 4.470 -0.001 0.000 0.224 352 S C 0.468 175.092 174.600 0.039 0.000 1.029 352 S CA 0.250 58.486 58.200 0.060 0.000 0.946 352 S CB 0.073 63.303 63.200 0.050 0.000 0.797 352 S HN 0.912 nan 8.310 nan 0.000 0.504 353 E N 0.264 120.483 120.200 0.032 0.000 2.388 353 E HA 0.536 4.885 4.350 -0.001 0.000 0.281 353 E C -1.284 175.324 176.600 0.013 0.000 1.046 353 E CA -1.195 55.219 56.400 0.024 0.000 0.825 353 E CB 1.139 30.850 29.700 0.019 0.000 1.243 353 E HN 0.414 nan 8.360 nan 0.000 0.438 354 M N 0.733 120.340 119.600 0.011 0.000 2.324 354 M HA 0.479 4.959 4.480 -0.001 0.000 0.288 354 M C -1.533 174.767 176.300 0.001 0.000 1.097 354 M CA -0.936 54.363 55.300 -0.002 0.000 0.928 354 M CB 2.290 34.883 32.600 -0.012 0.000 1.648 354 M HN 0.367 nan 8.290 nan 0.000 0.460 355 D N 2.757 123.152 120.400 -0.008 0.000 2.455 355 D HA 0.160 4.799 4.640 -0.001 0.000 0.234 355 D C 0.551 176.849 176.300 -0.002 0.000 1.224 355 D CA 0.377 54.370 54.000 -0.011 0.000 0.999 355 D CB 0.858 41.648 40.800 -0.018 0.000 1.072 355 D HN 0.759 nan 8.370 nan 0.000 0.514 356 T N 2.929 117.491 114.554 0.012 0.000 2.803 356 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 356 T C 1.827 176.560 174.700 0.056 0.000 1.052 356 T CA 0.970 63.097 62.100 0.046 0.000 1.136 356 T CB 0.045 68.954 68.868 0.069 0.000 0.864 356 T HN 0.434 nan 8.240 nan 0.000 0.467 357 R N 0.905 121.377 120.500 -0.045 0.000 2.073 357 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 357 R C 2.643 178.935 176.300 -0.013 0.000 1.134 357 R CA 1.529 57.525 56.100 -0.174 0.000 0.952 357 R CB -0.501 29.591 30.300 -0.347 0.000 0.850 357 R HN 0.371 nan 8.270 nan 0.000 0.433 358 A N 1.172 123.987 122.820 -0.009 0.000 1.908 358 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 358 A C 2.234 179.861 177.584 0.072 0.000 1.181 358 A CA 1.367 53.417 52.037 0.022 0.000 0.627 358 A CB -0.592 18.409 19.000 0.002 0.000 0.818 358 A HN 0.377 nan 8.150 nan 0.000 0.445 359 L N -0.906 120.368 121.223 0.086 0.000 2.093 359 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 359 L C 2.819 179.835 176.870 0.243 0.000 1.085 359 L CA 0.982 55.925 54.840 0.171 0.000 0.755 359 L CB -0.795 41.333 42.059 0.115 0.000 0.904 359 L HN 0.518 nan 8.230 nan 0.000 0.435 360 G N -0.313 108.601 108.800 0.190 0.000 2.421 360 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 360 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 360 G C 1.562 176.539 174.900 0.128 0.000 1.171 360 G CA 0.438 45.647 45.100 0.182 0.000 0.775 360 G HN 0.094 nan 8.290 nan 0.000 0.543 361 M N 1.206 120.884 119.600 0.131 0.000 2.213 361 M HA 0.084 4.563 4.480 -0.001 0.000 0.263 361 M C 2.937 179.272 176.300 0.059 0.000 1.062 361 M CA 1.041 56.392 55.300 0.085 0.000 1.105 361 M CB -1.134 31.508 32.600 0.071 0.000 1.385 361 M HN 0.325 nan 8.290 nan 0.000 0.417 362 A N -0.161 122.719 122.820 0.099 0.000 1.969 362 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 362 A C 2.400 179.978 177.584 -0.010 0.000 1.169 362 A CA 1.451 53.555 52.037 0.113 0.000 0.635 362 A CB -0.739 18.439 19.000 0.295 0.000 0.810 362 A HN 0.309 nan 8.150 nan 0.000 0.445 363 V N -0.716 119.139 119.914 -0.098 0.000 2.488 363 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 363 V C 2.514 178.514 176.094 -0.157 0.000 1.046 363 V CA 1.600 63.733 62.300 -0.279 0.000 1.053 363 V CB -0.665 30.972 31.823 -0.311 0.000 0.679 363 V HN 0.343 nan 8.190 nan 0.000 0.458 364 V N 0.683 120.548 119.914 -0.081 0.000 2.255 364 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 364 V C 2.773 178.834 176.094 -0.054 0.000 1.051 364 V CA 2.270 64.533 62.300 -0.061 0.000 1.018 364 V CB -1.105 30.706 31.823 -0.021 0.000 0.641 364 V HN 0.558 nan 8.190 nan 0.000 0.445 365 A N -1.060 121.739 122.820 -0.034 0.000 1.972 365 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 365 A C 2.205 179.767 177.584 -0.036 0.000 1.169 365 A CA 2.014 54.038 52.037 -0.023 0.000 0.635 365 A CB -0.524 18.474 19.000 -0.003 0.000 0.810 365 A HN 0.507 nan 8.150 nan 0.000 0.446 366 M N -1.759 117.802 119.600 -0.065 0.000 2.460 366 M HA 0.001 4.480 4.480 -0.001 0.000 0.263 366 M C 1.473 177.733 176.300 -0.067 0.000 1.071 366 M CA 1.211 56.469 55.300 -0.070 0.000 1.096 366 M CB -0.048 32.471 32.600 -0.135 0.000 1.408 366 M HN 0.709 nan 8.290 nan 0.000 0.463 367 G N -0.958 107.794 108.800 -0.080 0.000 2.175 367 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.182 367 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.182 367 G C 0.602 175.423 174.900 -0.133 0.000 1.003 367 G CA -0.094 44.954 45.100 -0.086 0.000 0.666 367 G HN 0.538 nan 8.290 nan 0.000 0.506 368 G N -0.065 108.645 108.800 -0.150 0.000 3.233 368 G HA2 0.610 4.570 3.960 -0.001 0.000 0.227 368 G HA3 0.610 4.570 3.960 -0.001 0.000 0.227 368 G C 0.664 175.465 174.900 -0.165 0.000 1.175 368 G CA 0.940 45.930 45.100 -0.183 0.000 0.781 368 G HN 1.419 nan 8.290 nan 0.000 0.542 369 G N -0.589 108.132 108.800 -0.132 0.000 2.687 369 G HA2 0.615 4.575 3.960 -0.001 0.000 0.291 369 G HA3 0.615 4.575 3.960 -0.001 0.000 0.291 369 G C -1.326 173.527 174.900 -0.078 0.000 1.420 369 G CA -1.119 43.920 45.100 -0.100 0.000 0.796 369 G HN 0.181 nan 8.290 nan 0.000 0.485 370 R N -0.101 120.367 120.500 -0.054 0.000 2.494 370 R HA 0.425 4.764 4.340 -0.001 0.000 0.305 370 R C 0.595 176.886 176.300 -0.014 0.000 0.959 370 R CA -0.789 55.291 56.100 -0.034 0.000 0.864 370 R CB 2.567 32.852 30.300 -0.026 0.000 1.159 370 R HN 0.473 nan 8.270 nan 0.000 0.446 371 R N 0.736 121.232 120.500 -0.007 0.000 2.280 371 R HA 0.033 4.373 4.340 -0.001 0.000 0.195 371 R C 0.378 176.685 176.300 0.012 0.000 0.935 371 R CA 0.566 56.669 56.100 0.006 0.000 1.033 371 R CB 0.553 30.856 30.300 0.006 0.000 0.964 371 R HN 0.507 nan 8.270 nan 0.000 0.489 372 Q N -1.590 118.215 119.800 0.008 0.000 2.391 372 Q HA 0.357 4.697 4.340 -0.001 0.000 0.279 372 Q C -0.380 175.627 176.000 0.012 0.000 1.028 372 Q CA -0.234 55.577 55.803 0.013 0.000 0.836 372 Q CB 1.804 30.549 28.738 0.012 0.000 1.414 372 Q HN 0.019 nan 8.270 nan 0.000 0.397 373 A N 1.283 124.115 122.820 0.019 0.000 1.948 373 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 373 A C 1.670 179.265 177.584 0.018 0.000 1.177 373 A CA 2.438 54.488 52.037 0.021 0.000 0.636 373 A CB -0.747 18.270 19.000 0.029 0.000 0.815 373 A HN 0.830 nan 8.150 nan 0.000 0.449 374 S N -0.054 115.656 115.700 0.016 0.000 2.547 374 S HA -0.024 4.445 4.470 -0.001 0.000 0.235 374 S C 0.031 174.637 174.600 0.010 0.000 0.980 374 S CA 0.284 58.493 58.200 0.015 0.000 0.941 374 S CB -0.465 62.743 63.200 0.014 0.000 0.763 374 S HN 0.497 nan 8.310 nan 0.000 0.532 375 D N 2.953 123.355 120.400 0.003 0.000 2.382 375 D HA 0.283 4.922 4.640 -0.001 0.000 0.245 375 D C -0.073 176.217 176.300 -0.017 0.000 1.120 375 D CA 0.494 54.488 54.000 -0.009 0.000 0.890 375 D CB 0.963 41.752 40.800 -0.019 0.000 1.201 375 D HN 0.177 nan 8.370 nan 0.000 0.433 376 T N 1.483 116.022 114.554 -0.024 0.000 2.875 376 T HA 0.540 4.889 4.350 -0.001 0.000 0.284 376 T C 0.653 175.292 174.700 -0.102 0.000 0.995 376 T CA -0.814 61.265 62.100 -0.035 0.000 1.060 376 T CB 0.775 69.639 68.868 -0.005 0.000 0.967 376 T HN 0.293 nan 8.240 nan 0.000 0.476 377 I N -0.506 119.938 120.570 -0.210 0.000 2.498 377 I HA 0.547 4.716 4.170 -0.001 0.000 0.301 377 I C -0.466 175.371 176.117 -0.466 0.000 0.984 377 I CA -0.857 60.227 61.300 -0.360 0.000 1.204 377 I CB 1.490 39.206 38.000 -0.473 0.000 1.362 377 I HN 0.406 nan 8.210 nan 0.000 0.471 378 D N 4.508 124.715 120.400 -0.321 0.000 2.380 378 D HA 0.146 4.785 4.640 -0.001 0.000 0.230 378 D C 0.173 176.334 176.300 -0.232 0.000 1.154 378 D CA -0.236 53.652 54.000 -0.187 0.000 0.859 378 D CB 0.696 41.448 40.800 -0.081 0.000 1.045 378 D HN 0.608 nan 8.370 nan 0.000 0.495 379 Y N 1.600 121.906 120.300 0.010 0.000 2.616 379 Y HA -0.075 4.474 4.550 -0.001 0.000 0.296 379 Y C 2.374 178.287 175.900 0.021 0.000 1.154 379 Y CA 0.222 58.327 58.100 0.009 0.000 1.325 379 Y CB 0.243 38.716 38.460 0.021 0.000 1.007 379 Y HN 0.308 nan 8.280 nan 0.000 0.542 380 S N -0.777 115.004 115.700 0.135 0.000 2.456 380 S HA 0.012 4.482 4.470 -0.001 0.000 0.224 380 S C 0.894 175.548 174.600 0.090 0.000 1.035 380 S CA 0.249 58.525 58.200 0.126 0.000 0.940 380 S CB -0.455 62.825 63.200 0.132 0.000 0.799 380 S HN 0.202 nan 8.310 nan 0.000 0.508 381 V N 0.613 120.544 119.914 0.030 0.000 3.096 381 V HA 0.740 4.859 4.120 -0.001 0.000 0.306 381 V C 0.472 176.491 176.094 -0.125 0.000 1.088 381 V CA 0.205 62.499 62.300 -0.011 0.000 1.129 381 V CB 0.123 31.912 31.823 -0.057 0.000 1.014 381 V HN 0.470 nan 8.190 nan 0.000 0.486 382 G N 1.854 110.526 108.800 -0.213 0.000 2.359 382 G HA2 0.382 4.341 3.960 -0.001 0.000 0.293 382 G HA3 0.382 4.341 3.960 -0.001 0.000 0.293 382 G C -1.542 173.132 174.900 -0.376 0.000 1.300 382 G CA -0.809 44.035 45.100 -0.427 0.000 0.888 382 G HN 0.854 nan 8.290 nan 0.000 0.541 383 F N 0.244 120.117 119.950 -0.129 0.000 2.470 383 F HA 0.877 5.403 4.527 -0.001 0.000 0.329 383 F C 0.821 176.532 175.800 -0.148 0.000 1.072 383 F CA -0.725 57.219 58.000 -0.094 0.000 0.989 383 F CB 2.453 41.417 39.000 -0.060 0.000 1.193 383 F HN 0.488 nan 8.300 nan 0.000 0.481 384 T N 0.130 114.770 114.554 0.142 0.000 2.864 384 T HA 0.304 4.653 4.350 -0.001 0.000 0.299 384 T C -1.317 173.434 174.700 0.086 0.000 1.166 384 T CA -0.878 61.263 62.100 0.069 0.000 1.007 384 T CB 1.755 70.682 68.868 0.099 0.000 1.219 384 T HN 0.579 nan 8.240 nan 0.000 0.506 385 D N 1.256 121.681 120.400 0.042 0.000 2.697 385 D HA -0.127 4.512 4.640 -0.001 0.000 0.238 385 D C -0.095 176.212 176.300 0.011 0.000 1.152 385 D CA 0.485 54.492 54.000 0.012 0.000 0.666 385 D CB -0.523 40.279 40.800 0.002 0.000 1.037 385 D HN 0.304 nan 8.370 nan 0.000 0.423 386 M N 0.284 119.901 119.600 0.028 0.000 2.239 386 M HA 0.237 4.716 4.480 -0.001 0.000 0.348 386 M C 1.082 177.384 176.300 0.004 0.000 1.239 386 M CA -0.011 55.289 55.300 -0.000 0.000 1.114 386 M CB 0.668 33.282 32.600 0.023 0.000 1.641 386 M HN 0.195 nan 8.290 nan 0.000 0.453 387 A N 5.811 128.615 122.820 -0.027 0.000 2.407 387 A HA 0.440 4.759 4.320 -0.001 0.000 0.248 387 A C 0.326 177.916 177.584 0.011 0.000 1.082 387 A CA -0.236 51.795 52.037 -0.009 0.000 0.785 387 A CB 0.482 19.464 19.000 -0.031 0.000 1.020 387 A HN 0.850 nan 8.150 nan 0.000 0.489 388 R N 0.605 121.124 120.500 0.032 0.000 2.720 388 R HA 0.504 4.844 4.340 -0.001 0.000 0.272 388 R C -0.725 175.605 176.300 0.051 0.000 0.991 388 R CA -0.854 55.272 56.100 0.044 0.000 1.010 388 R CB 1.098 31.431 30.300 0.055 0.000 1.141 388 R HN 0.707 nan 8.270 nan 0.000 0.494 389 L N 1.061 122.315 121.223 0.052 0.000 2.490 389 L HA 0.025 4.364 4.340 -0.001 0.000 0.274 389 L C 1.388 178.309 176.870 0.085 0.000 1.201 389 L CA 1.048 55.925 54.840 0.062 0.000 0.869 389 L CB 0.358 42.447 42.059 0.049 0.000 1.123 389 L HN 1.080 nan 8.230 nan 0.000 0.484 390 G N 1.469 110.349 108.800 0.133 0.000 2.195 390 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.246 390 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.246 390 G C 0.019 175.103 174.900 0.306 0.000 0.984 390 G CA -0.225 44.993 45.100 0.197 0.000 0.633 390 G HN 0.621 nan 8.290 nan 0.000 0.525 391 D N 0.777 121.284 120.400 0.178 0.000 2.351 391 D HA 0.484 5.124 4.640 -0.001 0.000 0.251 391 D C 0.614 176.896 176.300 -0.029 0.000 1.137 391 D CA 0.135 54.190 54.000 0.093 0.000 0.879 391 D CB 1.221 42.046 40.800 0.041 0.000 1.181 391 D HN 0.421 nan 8.370 nan 0.000 0.448 392 Q N 1.831 121.508 119.800 -0.206 0.000 2.288 392 Q HA 0.376 4.716 4.340 -0.001 0.000 0.258 392 Q C -1.052 174.790 176.000 -0.264 0.000 0.957 392 Q CA -0.591 54.869 55.803 -0.572 0.000 0.919 392 Q CB 0.877 29.266 28.738 -0.582 0.000 1.185 392 Q HN 0.301 nan 8.270 nan 0.000 0.408 393 V N 1.508 121.285 119.914 -0.228 0.000 2.581 393 V HA 0.931 5.050 4.120 -0.001 0.000 0.303 393 V C -0.835 175.220 176.094 -0.065 0.000 1.041 393 V CA -0.363 61.884 62.300 -0.088 0.000 0.907 393 V CB 1.653 33.453 31.823 -0.038 0.000 0.994 393 V HN 1.009 nan 8.190 nan 0.000 0.442 394 D N 1.507 121.910 120.400 0.005 0.000 2.779 394 D HA 0.477 5.117 4.640 -0.001 0.000 0.331 394 D C 0.875 177.196 176.300 0.035 0.000 1.331 394 D CA -0.211 53.787 54.000 -0.004 0.000 0.866 394 D CB 0.891 41.665 40.800 -0.042 0.000 1.409 394 D HN 0.672 nan 8.370 nan 0.000 0.486 395 G N -1.157 107.588 108.800 -0.092 0.000 2.527 395 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 395 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 395 G C 0.696 175.446 174.900 -0.250 0.000 1.117 395 G CA 0.602 45.502 45.100 -0.333 0.000 0.759 395 G HN 0.437 nan 8.290 nan 0.000 0.556 396 Q N -0.993 118.799 119.800 -0.013 0.000 2.188 396 Q HA 0.282 4.621 4.340 -0.001 0.000 0.212 396 Q C 0.383 176.477 176.000 0.156 0.000 0.846 396 Q CA -0.218 55.624 55.803 0.065 0.000 0.989 396 Q CB 0.755 29.501 28.738 0.014 0.000 1.114 396 Q HN 0.250 nan 8.270 nan 0.000 0.488 397 R N 1.660 122.315 120.500 0.258 0.000 2.695 397 R HA 0.235 4.575 4.340 -0.001 0.000 0.288 397 R C -2.962 173.446 176.300 0.180 0.000 1.344 397 R CA -1.553 54.649 56.100 0.170 0.000 1.005 397 R CB 1.413 31.752 30.300 0.065 0.000 1.233 397 R HN -0.056 nan 8.270 nan 0.000 0.442 398 P HA 0.078 nan 4.420 nan 0.000 0.274 398 P C 0.613 177.799 177.300 -0.190 0.000 1.237 398 P CA -0.364 62.489 63.100 -0.412 0.000 0.793 398 P CB 1.213 32.496 31.700 -0.695 0.000 0.977 399 L N 0.307 121.413 121.223 -0.195 0.000 2.141 399 L HA 0.023 4.362 4.340 -0.001 0.000 0.209 399 L C 1.277 178.048 176.870 -0.165 0.000 1.094 399 L CA 1.610 56.363 54.840 -0.145 0.000 0.763 399 L CB -0.394 41.574 42.059 -0.152 0.000 0.908 399 L HN 0.571 nan 8.230 nan 0.000 0.437 400 A N -1.696 121.013 122.820 -0.185 0.000 2.522 400 A HA 0.533 4.852 4.320 -0.001 0.000 0.291 400 A C -1.575 175.973 177.584 -0.060 0.000 1.039 400 A CA -0.561 51.398 52.037 -0.130 0.000 0.643 400 A CB 0.907 19.764 19.000 -0.239 0.000 1.310 400 A HN -0.276 nan 8.150 nan 0.000 0.436 401 V N 1.609 121.565 119.914 0.071 0.000 2.357 401 V HA 0.415 4.535 4.120 -0.001 0.000 0.284 401 V C -0.327 175.989 176.094 0.370 0.000 1.018 401 V CA -0.152 62.259 62.300 0.185 0.000 0.841 401 V CB 1.082 33.026 31.823 0.202 0.000 0.991 401 V HN 0.603 nan 8.190 nan 0.000 0.437 402 I N 4.983 125.789 120.570 0.395 0.000 2.325 402 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 402 I C -0.441 175.996 176.117 0.533 0.000 1.019 402 I CA -0.521 61.048 61.300 0.448 0.000 1.302 402 I CB 0.759 38.796 38.000 0.062 0.000 1.401 402 I HN 0.600 nan 8.210 nan 0.000 0.485 403 H N 5.581 124.759 119.070 0.180 0.000 2.724 403 H HA 0.603 5.158 4.556 -0.001 0.000 0.278 403 H C -0.063 175.334 175.328 0.116 0.000 1.159 403 H CA -0.492 55.642 56.048 0.144 0.000 1.254 403 H CB 0.757 30.568 29.762 0.082 0.000 1.412 403 H HN 0.670 nan 8.280 nan 0.000 0.488 404 A N 2.440 125.431 122.820 0.284 0.000 2.299 404 A HA 0.416 4.735 4.320 -0.001 0.000 0.332 404 A C 0.944 178.620 177.584 0.154 0.000 1.131 404 A CA -0.925 51.239 52.037 0.211 0.000 0.844 404 A CB 1.024 20.209 19.000 0.308 0.000 1.251 404 A HN 0.786 nan 8.150 nan 0.000 0.486 405 K N -0.376 120.089 120.400 0.108 0.000 2.426 405 K HA 0.192 4.511 4.320 -0.001 0.000 0.193 405 K C -0.631 176.014 176.600 0.075 0.000 1.028 405 K CA 0.945 57.279 56.287 0.079 0.000 1.047 405 K CB -0.249 32.284 32.500 0.055 0.000 0.821 405 K HN 0.782 nan 8.250 nan 0.000 0.513 406 D N -1.947 118.513 120.400 0.099 0.000 2.742 406 D HA 0.056 4.696 4.640 -0.001 0.000 0.262 406 D C 0.119 176.494 176.300 0.126 0.000 1.240 406 D CA -0.830 53.221 54.000 0.085 0.000 0.752 406 D CB 0.773 41.611 40.800 0.063 0.000 1.290 406 D HN -0.235 nan 8.370 nan 0.000 0.420 407 E N 0.500 120.754 120.200 0.091 0.000 2.049 407 E HA -0.277 4.073 4.350 -0.001 0.000 0.198 407 E C 1.384 178.092 176.600 0.181 0.000 1.007 407 E CA 1.261 57.730 56.400 0.115 0.000 0.809 407 E CB -0.303 29.423 29.700 0.044 0.000 0.749 407 E HN 0.635 nan 8.360 nan 0.000 0.450 408 N N 1.011 119.785 118.700 0.124 0.000 2.149 408 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 408 N C 1.684 177.271 175.510 0.128 0.000 1.019 408 N CA 0.956 54.075 53.050 0.115 0.000 0.857 408 N CB -0.210 38.322 38.487 0.075 0.000 0.997 408 N HN 0.227 nan 8.380 nan 0.000 0.426 409 N N -0.661 118.118 118.700 0.133 0.000 2.188 409 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 409 N C 1.671 177.272 175.510 0.151 0.000 1.018 409 N CA 0.818 53.936 53.050 0.114 0.000 0.858 409 N CB -0.190 38.358 38.487 0.101 0.000 0.989 409 N HN 0.372 nan 8.380 nan 0.000 0.426 410 W N 2.101 123.428 121.300 0.045 0.000 2.378 410 W HA -0.113 4.546 4.660 -0.001 0.000 0.313 410 W C 2.499 179.055 176.519 0.061 0.000 1.197 410 W CA 1.047 58.428 57.345 0.060 0.000 1.304 410 W CB -0.190 29.300 29.460 0.049 0.000 1.148 410 W HN 0.051 nan 8.180 nan 0.000 0.494 411 Q N 0.396 120.462 119.800 0.443 0.000 2.077 411 Q HA -0.300 4.039 4.340 -0.001 0.000 0.206 411 Q C 1.973 178.010 176.000 0.061 0.000 0.989 411 Q CA 2.318 58.302 55.803 0.300 0.000 0.853 411 Q CB -1.059 27.829 28.738 0.250 0.000 0.907 411 Q HN 0.573 nan 8.270 nan 0.000 0.418 412 E N 0.009 120.239 120.200 0.049 0.000 2.051 412 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 412 E C 1.912 178.488 176.600 -0.040 0.000 0.991 412 E CA 0.966 57.372 56.400 0.010 0.000 0.799 412 E CB -0.018 29.699 29.700 0.027 0.000 0.748 412 E HN 0.324 nan 8.360 nan 0.000 0.449 413 A N 1.111 123.888 122.820 -0.073 0.000 1.902 413 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 413 A C 2.372 179.848 177.584 -0.180 0.000 1.181 413 A CA 1.820 53.815 52.037 -0.070 0.000 0.623 413 A CB -0.774 18.194 19.000 -0.054 0.000 0.818 413 A HN 0.408 nan 8.150 nan 0.000 0.443 414 A N -0.143 122.425 122.820 -0.420 0.000 1.902 414 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 414 A C 2.137 179.578 177.584 -0.238 0.000 1.181 414 A CA 2.045 53.772 52.037 -0.516 0.000 0.623 414 A CB -0.485 17.997 19.000 -0.863 0.000 0.818 414 A HN 0.577 nan 8.150 nan 0.000 0.443 415 K N -0.272 120.045 120.400 -0.139 0.000 2.032 415 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 415 K C 2.154 178.715 176.600 -0.064 0.000 1.048 415 K CA 1.392 57.640 56.287 -0.065 0.000 0.927 415 K CB -0.362 32.123 32.500 -0.024 0.000 0.712 415 K HN 0.358 nan 8.250 nan 0.000 0.441 416 A N 0.644 123.429 122.820 -0.059 0.000 1.902 416 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 416 A C 2.257 179.795 177.584 -0.077 0.000 1.181 416 A CA 1.620 53.634 52.037 -0.038 0.000 0.623 416 A CB -0.632 18.373 19.000 0.008 0.000 0.818 416 A HN 0.191 nan 8.150 nan 0.000 0.443 417 V N 0.037 119.862 119.914 -0.148 0.000 2.343 417 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 417 V C 2.457 178.444 176.094 -0.178 0.000 1.051 417 V CA 2.424 64.572 62.300 -0.253 0.000 1.036 417 V CB -0.638 30.924 31.823 -0.433 0.000 0.654 417 V HN 0.555 nan 8.190 nan 0.000 0.451 418 K N 0.171 120.489 120.400 -0.137 0.000 2.148 418 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 418 K C 2.116 178.681 176.600 -0.057 0.000 1.050 418 K CA 1.371 57.607 56.287 -0.085 0.000 0.942 418 K CB -0.333 32.134 32.500 -0.056 0.000 0.724 418 K HN 0.479 nan 8.250 nan 0.000 0.446 419 A N 0.606 123.395 122.820 -0.052 0.000 2.119 419 A HA 0.101 4.420 4.320 -0.001 0.000 0.216 419 A C 2.030 179.595 177.584 -0.033 0.000 1.152 419 A CA 1.243 53.261 52.037 -0.033 0.000 0.708 419 A CB -0.180 18.806 19.000 -0.024 0.000 0.805 419 A HN 0.284 nan 8.150 nan 0.000 0.460 420 A N -0.766 122.025 122.820 -0.049 0.000 2.169 420 A HA 0.448 4.768 4.320 -0.001 0.000 0.210 420 A C 0.681 178.240 177.584 -0.041 0.000 1.168 420 A CA 0.089 52.100 52.037 -0.042 0.000 0.813 420 A CB -0.034 18.938 19.000 -0.046 0.000 0.861 420 A HN 0.369 nan 8.150 nan 0.000 0.481 421 I N 1.058 121.597 120.570 -0.051 0.000 2.330 421 I HA 0.227 4.396 4.170 -0.001 0.000 0.289 421 I C -0.189 175.917 176.117 -0.019 0.000 1.001 421 I CA -0.591 60.685 61.300 -0.040 0.000 1.193 421 I CB 1.397 39.360 38.000 -0.062 0.000 1.345 421 I HN -0.045 nan 8.210 nan 0.000 0.461 422 K N 7.855 128.253 120.400 -0.004 0.000 2.211 422 K HA 0.519 4.839 4.320 -0.001 0.000 0.275 422 K C -0.927 175.687 176.600 0.024 0.000 1.024 422 K CA -0.478 55.814 56.287 0.008 0.000 0.887 422 K CB 1.097 33.604 32.500 0.010 0.000 1.084 422 K HN 0.580 nan 8.250 nan 0.000 0.463 423 L N 2.420 123.660 121.223 0.028 0.000 2.360 423 L HA 0.606 4.946 4.340 -0.001 0.000 0.271 423 L C 0.219 177.127 176.870 0.064 0.000 1.057 423 L CA -0.773 54.096 54.840 0.049 0.000 0.803 423 L CB 1.698 43.778 42.059 0.035 0.000 1.207 423 L HN 0.692 nan 8.230 nan 0.000 0.445 424 A N 0.786 123.670 122.820 0.106 0.000 2.532 424 A HA 0.476 4.796 4.320 -0.001 0.000 0.290 424 A C -0.341 177.345 177.584 0.171 0.000 1.143 424 A CA -0.543 51.557 52.037 0.105 0.000 0.728 424 A CB 1.388 20.437 19.000 0.082 0.000 1.317 424 A HN 0.706 nan 8.150 nan 0.000 0.414 425 D N 0.150 120.630 120.400 0.133 0.000 2.162 425 D HA 0.064 4.704 4.640 -0.001 0.000 0.205 425 D C 0.056 176.476 176.300 0.199 0.000 0.964 425 D CA 1.292 55.396 54.000 0.174 0.000 0.847 425 D CB 0.169 41.025 40.800 0.094 0.000 0.988 425 D HN 0.495 nan 8.370 nan 0.000 0.480 426 K N 0.657 121.074 120.400 0.029 0.000 2.123 426 K HA 0.619 4.939 4.320 -0.001 0.000 0.259 426 K C -0.356 176.038 176.600 -0.345 0.000 0.960 426 K CA -0.687 55.494 56.287 -0.177 0.000 0.872 426 K CB 2.205 34.634 32.500 -0.117 0.000 1.079 426 K HN -0.118 nan 8.250 nan 0.000 0.440 427 A N 3.745 126.111 122.820 -0.757 0.000 2.477 427 A HA 0.204 4.523 4.320 -0.001 0.000 0.246 427 A C -1.742 175.691 177.584 -0.251 0.000 1.078 427 A CA -0.893 50.750 52.037 -0.656 0.000 0.770 427 A CB -0.615 17.924 19.000 -0.768 0.000 1.011 427 A HN 0.537 nan 8.150 nan 0.000 0.494 428 P HA 0.243 nan 4.420 nan 0.000 0.274 428 P C -0.507 176.760 177.300 -0.055 0.000 1.246 428 P CA -0.368 62.699 63.100 -0.056 0.000 0.795 428 P CB 0.625 32.321 31.700 -0.007 0.000 1.006 429 E N 0.858 121.035 120.200 -0.038 0.000 2.324 429 E HA 0.160 4.510 4.350 -0.001 0.000 0.271 429 E C -0.243 176.344 176.600 -0.021 0.000 1.028 429 E CA -0.151 56.229 56.400 -0.034 0.000 0.890 429 E CB 0.079 29.763 29.700 -0.027 0.000 1.004 429 E HN 0.339 nan 8.360 nan 0.000 0.431 430 S N 2.919 118.604 115.700 -0.024 0.000 2.498 430 S HA 0.119 4.588 4.470 -0.001 0.000 0.281 430 S C 0.331 174.915 174.600 -0.027 0.000 1.265 430 S CA -0.705 57.482 58.200 -0.020 0.000 1.071 430 S CB 0.994 64.180 63.200 -0.023 0.000 0.894 430 S HN 0.481 nan 8.310 nan 0.000 0.491 431 T N 3.935 118.474 114.554 -0.024 0.000 2.909 431 T HA 0.502 4.851 4.350 -0.001 0.000 0.286 431 T C -2.383 172.233 174.700 -0.140 0.000 1.002 431 T CA -1.989 60.084 62.100 -0.045 0.000 1.074 431 T CB 0.266 69.155 68.868 0.035 0.000 0.984 431 T HN 0.659 nan 8.240 nan 0.000 0.495 432 P HA 0.180 nan 4.420 nan 0.000 0.275 432 P C 0.928 177.943 177.300 -0.476 0.000 1.228 432 P CA -0.359 62.522 63.100 -0.365 0.000 0.786 432 P CB 0.916 32.372 31.700 -0.407 0.000 0.927 433 T N -0.542 113.861 114.554 -0.252 0.000 2.770 433 T HA -0.011 4.338 4.350 -0.001 0.000 0.263 433 T C 0.922 175.520 174.700 -0.169 0.000 1.039 433 T CA 0.697 62.705 62.100 -0.154 0.000 1.142 433 T CB -0.529 68.306 68.868 -0.055 0.000 0.868 433 T HN 0.204 nan 8.240 nan 0.000 0.435 434 V N 1.857 121.674 119.914 -0.161 0.000 2.311 434 V HA 0.337 4.456 4.120 -0.001 0.000 0.275 434 V C 0.268 176.314 176.094 -0.080 0.000 1.022 434 V CA -1.058 61.207 62.300 -0.058 0.000 0.830 434 V CB 0.578 32.393 31.823 -0.012 0.000 1.012 434 V HN 0.348 nan 8.190 nan 0.000 0.452 435 Y N 4.102 124.449 120.300 0.079 0.000 2.114 435 Y HA 0.037 4.587 4.550 -0.000 0.000 0.284 435 Y C 1.399 177.358 175.900 0.098 0.000 1.119 435 Y CA 1.367 59.531 58.100 0.106 0.000 1.108 435 Y CB 0.145 38.744 38.460 0.231 0.000 0.995 435 Y HN 0.634 nan 8.280 nan 0.000 0.491 436 R N -0.631 120.034 120.500 0.276 0.000 2.733 436 R HA 0.478 4.817 4.340 -0.001 0.000 0.272 436 R C -1.469 174.896 176.300 0.108 0.000 1.029 436 R CA -1.069 55.130 56.100 0.165 0.000 0.888 436 R CB 1.496 31.904 30.300 0.180 0.000 1.251 436 R HN -0.029 nan 8.270 nan 0.000 0.464 437 R N 1.755 122.299 120.500 0.073 0.000 2.604 437 R HA 0.607 4.946 4.340 -0.001 0.000 0.287 437 R C -0.961 175.364 176.300 0.041 0.000 0.970 437 R CA -0.600 55.528 56.100 0.048 0.000 0.946 437 R CB 1.203 31.524 30.300 0.035 0.000 1.127 437 R HN 0.662 nan 8.270 nan 0.000 0.473 438 I N 2.393 122.980 120.570 0.029 0.000 2.619 438 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 438 I C -0.779 175.348 176.117 0.017 0.000 1.100 438 I CA -0.600 60.713 61.300 0.022 0.000 1.043 438 I CB 2.397 40.405 38.000 0.013 0.000 1.239 438 I HN 0.848 nan 8.210 nan 0.000 0.420 439 S N 3.728 119.438 115.700 0.015 0.000 2.615 439 S HA 0.653 5.122 4.470 -0.001 0.000 0.269 439 S C -1.338 173.269 174.600 0.012 0.000 1.161 439 S CA -1.026 57.182 58.200 0.014 0.000 0.817 439 S CB 2.763 65.971 63.200 0.014 0.000 1.131 439 S HN 0.490 nan 8.310 nan 0.000 0.467 440 E N 0.000 120.207 120.200 0.011 0.000 2.725 440 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 440 E CA 0.000 56.406 56.400 0.011 0.000 0.976 440 E CB 0.000 29.706 29.700 0.010 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440