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 1onn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACXXX XXXXXRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 3.504 123.865 120.400 -0.065 0.000 2.316 2 K HA 0.381 4.682 4.320 -0.033 0.000 0.289 2 K C -0.522 176.145 176.600 0.112 0.000 1.070 2 K CA -0.050 56.253 56.287 0.027 0.000 0.928 2 K CB 0.580 33.109 32.500 0.048 0.000 1.039 2 K HN 0.688 nan 8.250 nan 0.000 0.480 3 Q N 3.557 123.416 119.800 0.098 0.000 2.257 3 Q HA 0.506 4.827 4.340 -0.033 0.000 0.255 3 Q C 0.085 176.144 176.000 0.098 0.000 0.920 3 Q CA -0.663 55.201 55.803 0.102 0.000 0.927 3 Q CB 1.289 30.071 28.738 0.075 0.000 1.229 3 Q HN 0.462 nan 8.270 nan 0.000 0.433 4 L N -1.457 119.821 121.223 0.092 0.000 2.257 4 L HA 0.834 5.154 4.340 -0.033 0.000 0.257 4 L C -0.371 176.513 176.870 0.023 0.000 1.033 4 L CA -1.033 53.840 54.840 0.055 0.000 0.835 4 L CB 2.114 44.204 42.059 0.050 0.000 1.398 4 L HN 0.242 nan 8.230 nan 0.000 0.429 5 T N 1.371 115.926 114.554 0.000 0.000 2.841 5 T HA 0.623 4.954 4.350 -0.033 0.000 0.285 5 T C -0.524 174.158 174.700 -0.031 0.000 0.991 5 T CA -0.200 61.891 62.100 -0.014 0.000 0.966 5 T CB 1.190 70.044 68.868 -0.022 0.000 0.962 5 T HN 0.399 nan 8.240 nan 0.000 0.438 6 I N 4.367 124.912 120.570 -0.042 0.000 2.321 6 I HA 0.369 4.519 4.170 -0.033 0.000 0.291 6 I C -0.414 175.678 176.117 -0.040 0.000 0.998 6 I CA -0.748 60.519 61.300 -0.055 0.000 1.227 6 I CB 1.224 39.172 38.000 -0.085 0.000 1.368 6 I HN 0.358 nan 8.210 nan 0.000 0.466 7 L N 6.648 127.849 121.223 -0.036 0.000 2.270 7 L HA 0.513 4.834 4.340 -0.033 0.000 0.286 7 L C 0.722 177.576 176.870 -0.026 0.000 1.059 7 L CA -0.278 54.546 54.840 -0.027 0.000 0.839 7 L CB 0.873 42.919 42.059 -0.023 0.000 1.221 7 L HN 0.983 nan 8.230 nan 0.000 0.431 8 G N 1.456 110.242 108.800 -0.023 0.000 2.427 8 G HA2 -0.242 3.698 3.960 -0.033 0.000 0.193 8 G HA3 -0.242 3.698 3.960 -0.033 0.000 0.193 8 G C 0.707 175.590 174.900 -0.028 0.000 1.086 8 G CA 0.160 45.247 45.100 -0.021 0.000 0.818 8 G HN 0.713 nan 8.290 nan 0.000 0.490 9 S N -1.032 114.651 115.700 -0.029 0.000 2.474 9 S HA -0.086 4.364 4.470 -0.033 0.000 0.235 9 S C 2.350 176.934 174.600 -0.026 0.000 0.997 9 S CA 2.233 60.410 58.200 -0.040 0.000 0.949 9 S CB -0.348 62.828 63.200 -0.041 0.000 0.766 9 S HN 1.466 nan 8.310 nan 0.000 0.517 10 T N -1.463 113.084 114.554 -0.012 0.000 3.035 10 T HA 0.339 4.670 4.350 -0.033 0.000 0.259 10 T C 1.251 175.948 174.700 -0.005 0.000 1.078 10 T CA 0.319 62.416 62.100 -0.003 0.000 1.132 10 T CB -0.787 68.082 68.868 0.003 0.000 0.900 10 T HN 0.460 nan 8.240 nan 0.000 0.480 11 G N 1.395 110.189 108.800 -0.010 0.000 2.683 11 G HA2 0.338 4.279 3.960 -0.033 0.000 0.260 11 G HA3 0.338 4.279 3.960 -0.033 0.000 0.260 11 G C 1.234 176.127 174.900 -0.013 0.000 1.238 11 G CA 0.104 45.198 45.100 -0.010 0.000 0.934 11 G HN 0.366 nan 8.290 nan 0.000 0.534 12 S N -0.479 115.214 115.700 -0.012 0.000 2.359 12 S HA -0.171 4.279 4.470 -0.033 0.000 0.224 12 S C 2.295 176.883 174.600 -0.020 0.000 1.035 12 S CA 1.484 59.677 58.200 -0.012 0.000 1.018 12 S CB -0.482 62.712 63.200 -0.011 0.000 0.876 12 S HN 0.433 nan 8.310 nan 0.000 0.448 13 I N 2.616 123.171 120.570 -0.025 0.000 2.208 13 I HA -0.085 4.065 4.170 -0.033 0.000 0.245 13 I C 2.925 179.015 176.117 -0.046 0.000 1.097 13 I CA 1.252 62.531 61.300 -0.034 0.000 1.363 13 I CB -0.991 36.989 38.000 -0.034 0.000 1.051 13 I HN 0.496 nan 8.210 nan 0.000 0.413 14 G N -0.086 108.688 108.800 -0.044 0.000 2.440 14 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.218 14 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.218 14 G C 1.649 176.507 174.900 -0.070 0.000 1.154 14 G CA 1.129 46.194 45.100 -0.060 0.000 0.767 14 G HN 0.446 nan 8.290 nan 0.000 0.552 15 C N 0.477 119.752 119.300 -0.041 0.000 2.457 15 C HA 0.085 4.526 4.460 -0.033 0.000 0.278 15 C C 3.344 178.315 174.990 -0.032 0.000 1.309 15 C CA 0.900 59.901 59.018 -0.028 0.000 1.735 15 C CB -0.752 26.989 27.740 0.001 0.000 1.992 15 C HN 0.393 nan 8.230 nan 0.000 0.493 16 S N 1.044 116.726 115.700 -0.031 0.000 2.368 16 S HA -0.172 4.278 4.470 -0.033 0.000 0.225 16 S C 1.933 176.499 174.600 -0.057 0.000 1.030 16 S CA 2.075 60.260 58.200 -0.026 0.000 0.999 16 S CB -0.587 62.600 63.200 -0.020 0.000 0.844 16 S HN 0.711 nan 8.310 nan 0.000 0.459 17 T N 3.025 117.523 114.554 -0.093 0.000 2.635 17 T HA -0.062 4.269 4.350 -0.033 0.000 0.267 17 T C 1.739 176.319 174.700 -0.199 0.000 1.040 17 T CA 1.187 63.196 62.100 -0.151 0.000 1.156 17 T CB -0.561 68.211 68.868 -0.161 0.000 0.863 17 T HN 0.261 nan 8.240 nan 0.000 0.430 18 L N 0.592 121.685 121.223 -0.218 0.000 2.187 18 L HA -0.146 4.175 4.340 -0.033 0.000 0.213 18 L C 2.423 179.239 176.870 -0.089 0.000 1.100 18 L CA 1.232 55.876 54.840 -0.327 0.000 0.765 18 L CB -0.519 41.327 42.059 -0.355 0.000 0.904 18 L HN 0.252 nan 8.230 nan 0.000 0.437 19 D N -0.637 119.743 120.400 -0.034 0.000 2.117 19 D HA -0.150 4.470 4.640 -0.033 0.000 0.198 19 D C 2.154 178.459 176.300 0.009 0.000 0.982 19 D CA 0.883 54.890 54.000 0.013 0.000 0.828 19 D CB 0.245 41.071 40.800 0.043 0.000 0.967 19 D HN 0.006 nan 8.370 nan 0.000 0.464 20 V N -0.242 119.657 119.914 -0.026 0.000 2.427 20 V HA -0.164 3.936 4.120 -0.033 0.000 0.248 20 V C 2.389 178.459 176.094 -0.041 0.000 1.051 20 V CA 0.966 63.249 62.300 -0.028 0.000 1.048 20 V CB -0.255 31.483 31.823 -0.142 0.000 0.666 20 V HN 0.140 nan 8.190 nan 0.000 0.456 21 V N -0.023 119.820 119.914 -0.117 0.000 2.515 21 V HA -0.223 3.877 4.120 -0.033 0.000 0.250 21 V C 2.511 178.718 176.094 0.188 0.000 1.058 21 V CA 2.051 64.354 62.300 0.005 0.000 1.064 21 V CB -0.842 30.908 31.823 -0.121 0.000 0.675 21 V HN 0.467 nan 8.190 nan 0.000 0.461 22 R N -0.462 120.132 120.500 0.157 0.000 2.070 22 R HA -0.143 4.177 4.340 -0.033 0.000 0.233 22 R C 2.243 178.505 176.300 -0.064 0.000 1.137 22 R CA 1.567 57.711 56.100 0.073 0.000 0.945 22 R CB -0.204 30.029 30.300 -0.110 0.000 0.845 22 R HN 0.542 nan 8.270 nan 0.000 0.430 23 H N -0.517 118.632 119.070 0.132 0.000 2.547 23 H HA 0.154 4.690 4.556 -0.034 0.000 0.266 23 H C 0.025 175.422 175.328 0.115 0.000 0.988 23 H CA 0.416 56.525 56.048 0.102 0.000 1.147 23 H CB 0.272 30.087 29.762 0.088 0.000 1.365 23 H HN 0.210 nan 8.280 nan 0.000 0.589 24 N N 0.958 119.803 118.700 0.241 0.000 2.610 24 N HA 0.064 4.785 4.740 -0.033 0.000 0.307 24 N C -2.060 173.561 175.510 0.184 0.000 1.813 24 N CA -0.830 52.360 53.050 0.233 0.000 0.901 24 N CB 1.389 40.185 38.487 0.516 0.000 1.354 24 N HN 0.241 nan 8.380 nan 0.000 0.491 25 P HA -0.066 nan 4.420 nan 0.000 0.234 25 P C 0.235 177.529 177.300 -0.010 0.000 1.167 25 P CA 1.065 64.219 63.100 0.090 0.000 0.763 25 P CB 0.436 32.176 31.700 0.066 0.000 0.835 26 E N -1.499 118.598 120.200 -0.170 0.000 2.474 26 E HA -0.042 4.288 4.350 -0.033 0.000 0.194 26 E C 1.392 177.816 176.600 -0.294 0.000 1.041 26 E CA 0.738 56.986 56.400 -0.253 0.000 0.874 26 E CB -0.562 28.936 29.700 -0.338 0.000 0.914 26 E HN 0.456 nan 8.360 nan 0.000 0.498 27 H N -1.297 117.685 119.070 -0.147 0.000 2.927 27 H HA 0.325 4.865 4.556 -0.027 0.000 0.255 27 H C -0.199 174.656 175.328 -0.788 0.000 0.974 27 H CA 0.038 55.774 56.048 -0.520 0.000 1.199 27 H CB 0.416 29.693 29.762 -0.809 0.000 1.447 27 H HN 0.057 nan 8.280 nan 0.000 0.467 28 F N 0.373 120.404 119.950 0.135 0.000 2.593 28 F HA 0.592 5.099 4.527 -0.033 0.000 0.320 28 F C 0.223 176.067 175.800 0.073 0.000 1.060 28 F CA -1.154 56.902 58.000 0.094 0.000 0.940 28 F CB 2.270 41.318 39.000 0.080 0.000 1.268 28 F HN -0.254 nan 8.300 nan 0.000 0.475 29 R N 0.724 121.373 120.500 0.248 0.000 2.584 29 R HA 0.729 5.050 4.340 -0.033 0.000 0.276 29 R C -2.428 173.951 176.300 0.133 0.000 1.046 29 R CA -0.604 55.597 56.100 0.168 0.000 0.906 29 R CB 1.934 32.304 30.300 0.118 0.000 1.215 29 R HN 0.536 nan 8.270 nan 0.000 0.449 30 V N 5.011 124.990 119.914 0.108 0.000 2.407 30 V HA 0.211 4.311 4.120 -0.033 0.000 0.278 30 V C 0.783 176.928 176.094 0.085 0.000 1.037 30 V CA -0.456 61.877 62.300 0.055 0.000 0.900 30 V CB 1.393 33.200 31.823 -0.027 0.000 0.983 30 V HN 0.757 nan 8.190 nan 0.000 0.459 31 V N 3.402 123.365 119.914 0.082 0.000 2.795 31 V HA 0.392 4.493 4.120 -0.033 0.000 0.243 31 V C 0.874 177.060 176.094 0.153 0.000 1.069 31 V CA 1.396 63.766 62.300 0.117 0.000 1.089 31 V CB 0.570 32.460 31.823 0.111 0.000 0.756 31 V HN 0.927 nan 8.190 nan 0.000 0.471 32 A N -0.295 122.586 122.820 0.102 0.000 2.539 32 A HA 0.819 5.119 4.320 -0.033 0.000 0.296 32 A C -1.444 176.170 177.584 0.049 0.000 1.073 32 A CA -0.419 51.684 52.037 0.109 0.000 0.700 32 A CB 1.667 20.707 19.000 0.068 0.000 1.296 32 A HN 0.179 nan 8.150 nan 0.000 0.405 33 L N 1.115 122.372 121.223 0.056 0.000 2.386 33 L HA 0.702 5.022 4.340 -0.033 0.000 0.271 33 L C -1.194 175.689 176.870 0.022 0.000 0.993 33 L CA -0.990 53.862 54.840 0.021 0.000 0.819 33 L CB 2.266 44.339 42.059 0.024 0.000 1.294 33 L HN 0.454 nan 8.230 nan 0.000 0.414 34 V N 1.938 121.853 119.914 0.002 0.000 2.525 34 V HA 0.850 4.951 4.120 -0.033 0.000 0.299 34 V C -0.195 175.898 176.094 -0.002 0.000 1.034 34 V CA -0.337 61.964 62.300 0.002 0.000 0.863 34 V CB 1.567 33.385 31.823 -0.008 0.000 0.999 34 V HN 0.908 nan 8.190 nan 0.000 0.423 35 A N 3.228 126.050 122.820 0.004 0.000 2.483 35 A HA 0.976 5.276 4.320 -0.033 0.000 0.286 35 A C 0.784 178.370 177.584 0.003 0.000 1.207 35 A CA 0.094 52.132 52.037 0.002 0.000 0.764 35 A CB 1.436 20.440 19.000 0.006 0.000 1.341 35 A HN 0.885 nan 8.150 nan 0.000 0.428 36 G N -0.548 108.253 108.800 0.003 0.000 2.632 36 G HA2 0.242 4.183 3.960 -0.033 0.000 0.220 36 G HA3 0.242 4.183 3.960 -0.033 0.000 0.220 36 G C 0.694 175.597 174.900 0.005 0.000 1.439 36 G CA 0.724 45.826 45.100 0.003 0.000 0.934 36 G HN 0.608 nan 8.290 nan 0.000 0.536 37 K N -0.072 120.331 120.400 0.005 0.000 2.477 37 K HA 0.134 4.434 4.320 -0.033 0.000 0.208 37 K C 0.239 176.844 176.600 0.007 0.000 1.117 37 K CA -0.354 55.937 56.287 0.006 0.000 1.039 37 K CB 0.650 33.153 32.500 0.005 0.000 0.937 37 K HN 0.145 nan 8.250 nan 0.000 0.570 38 N N 2.262 120.966 118.700 0.008 0.000 2.819 38 N HA -0.006 4.715 4.740 -0.033 0.000 0.284 38 N C 0.760 176.277 175.510 0.012 0.000 1.196 38 N CA 0.113 53.168 53.050 0.009 0.000 1.114 38 N CB 0.282 38.774 38.487 0.008 0.000 1.437 38 N HN -0.146 nan 8.380 nan 0.000 0.518 39 V N 1.916 121.837 119.914 0.012 0.000 2.407 39 V HA -0.243 3.858 4.120 -0.033 0.000 0.248 39 V C 2.077 178.180 176.094 0.015 0.000 1.055 39 V CA 1.984 64.292 62.300 0.013 0.000 1.049 39 V CB -0.888 30.942 31.823 0.011 0.000 0.662 39 V HN 0.567 nan 8.190 nan 0.000 0.455 40 T N 0.128 114.689 114.554 0.013 0.000 2.555 40 T HA -0.328 4.002 4.350 -0.033 0.000 0.264 40 T C 2.011 176.722 174.700 0.018 0.000 1.083 40 T CA 2.141 64.249 62.100 0.013 0.000 1.179 40 T CB -0.356 68.519 68.868 0.011 0.000 0.863 40 T HN 0.404 nan 8.240 nan 0.000 0.412 41 R N 0.154 120.666 120.500 0.019 0.000 2.148 41 R HA -0.012 4.308 4.340 -0.033 0.000 0.227 41 R C 2.403 178.724 176.300 0.035 0.000 1.103 41 R CA 1.111 57.226 56.100 0.026 0.000 0.983 41 R CB -0.276 30.038 30.300 0.023 0.000 0.874 41 R HN 0.294 nan 8.270 nan 0.000 0.451 42 M N -0.086 119.532 119.600 0.030 0.000 2.132 42 M HA -0.094 4.366 4.480 -0.033 0.000 0.263 42 M C 1.748 178.074 176.300 0.043 0.000 1.065 42 M CA 1.529 56.851 55.300 0.036 0.000 1.122 42 M CB -0.111 32.505 32.600 0.028 0.000 1.365 42 M HN -0.006 nan 8.290 nan 0.000 0.411 43 V N 0.635 120.569 119.914 0.032 0.000 2.295 43 V HA -0.294 3.807 4.120 -0.033 0.000 0.246 43 V C 2.424 178.538 176.094 0.034 0.000 1.049 43 V CA 2.362 64.679 62.300 0.029 0.000 1.024 43 V CB -1.005 30.829 31.823 0.018 0.000 0.648 43 V HN 0.660 nan 8.190 nan 0.000 0.447 44 E N 0.055 120.276 120.200 0.034 0.000 2.049 44 E HA -0.328 4.003 4.350 -0.033 0.000 0.198 44 E C 2.205 178.842 176.600 0.062 0.000 1.007 44 E CA 2.139 58.559 56.400 0.034 0.000 0.809 44 E CB -0.158 29.563 29.700 0.034 0.000 0.749 44 E HN 0.741 nan 8.360 nan 0.000 0.450 45 Q N -0.374 119.489 119.800 0.105 0.000 2.119 45 Q HA -0.113 4.207 4.340 -0.033 0.000 0.201 45 Q C 2.492 178.615 176.000 0.205 0.000 0.972 45 Q CA 1.402 57.331 55.803 0.211 0.000 0.847 45 Q CB -0.142 28.703 28.738 0.179 0.000 0.903 45 Q HN 0.383 nan 8.270 nan 0.000 0.433 46 C N 0.450 119.819 119.300 0.115 0.000 2.419 46 C HA -0.059 4.381 4.460 -0.033 0.000 0.283 46 C C 2.384 177.414 174.990 0.067 0.000 1.373 46 C CA 0.557 59.631 59.018 0.094 0.000 1.781 46 C CB -0.797 26.977 27.740 0.057 0.000 1.886 46 C HN 0.455 nan 8.230 nan 0.000 0.520 47 L N -0.086 121.161 121.223 0.039 0.000 2.162 47 L HA -0.038 4.283 4.340 -0.033 0.000 0.205 47 L C 2.577 179.418 176.870 -0.050 0.000 1.086 47 L CA 1.176 56.014 54.840 -0.003 0.000 0.778 47 L CB -0.513 41.539 42.059 -0.012 0.000 0.928 47 L HN 0.383 nan 8.230 nan 0.000 0.446 48 E N 0.428 120.572 120.200 -0.094 0.000 2.001 48 E HA -0.188 4.142 4.350 -0.033 0.000 0.193 48 E C 1.956 178.334 176.600 -0.371 0.000 0.994 48 E CA 1.538 57.744 56.400 -0.324 0.000 0.815 48 E CB -0.092 29.254 29.700 -0.589 0.000 0.770 48 E HN 0.375 nan 8.360 nan 0.000 0.453 49 F N 1.404 121.352 119.950 -0.003 0.000 2.710 49 F HA 0.058 4.565 4.527 -0.032 0.000 0.298 49 F C 0.856 176.661 175.800 0.009 0.000 1.137 49 F CA 0.591 58.593 58.000 0.005 0.000 1.444 49 F CB -0.182 38.823 39.000 0.008 0.000 1.111 49 F HN -0.068 nan 8.300 nan 0.000 0.580 50 S N 0.393 116.180 115.700 0.145 0.000 3.255 50 S HA -0.165 4.285 4.470 -0.033 0.000 0.358 50 S C -2.042 172.612 174.600 0.091 0.000 0.915 50 S CA -0.447 57.804 58.200 0.085 0.000 1.335 50 S CB -2.090 61.131 63.200 0.034 0.000 0.938 50 S HN 0.261 nan 8.310 nan 0.000 0.550 51 P HA 0.252 nan 4.420 nan 0.000 0.286 51 P C 0.833 178.163 177.300 0.049 0.000 1.293 51 P CA -0.577 62.580 63.100 0.095 0.000 0.770 51 P CB 0.671 32.434 31.700 0.105 0.000 1.206 52 R N -1.691 118.847 120.500 0.062 0.000 2.140 52 R HA 0.099 4.420 4.340 -0.033 0.000 0.213 52 R C 0.170 176.302 176.300 -0.280 0.000 1.059 52 R CA 1.023 57.063 56.100 -0.101 0.000 1.000 52 R CB 0.039 30.305 30.300 -0.056 0.000 0.910 52 R HN 0.520 nan 8.270 nan 0.000 0.455 53 Y N -1.255 119.056 120.300 0.018 0.000 2.605 53 Y HA 0.626 5.156 4.550 -0.033 0.000 0.343 53 Y C -0.524 175.384 175.900 0.013 0.000 1.036 53 Y CA -1.369 56.739 58.100 0.013 0.000 1.065 53 Y CB 1.989 40.454 38.460 0.008 0.000 1.288 53 Y HN -0.145 nan 8.280 nan 0.000 0.481 54 A N 0.996 123.925 122.820 0.183 0.000 2.459 54 A HA 0.792 5.093 4.320 -0.033 0.000 0.296 54 A C -2.043 175.594 177.584 0.088 0.000 1.039 54 A CA -0.629 51.470 52.037 0.104 0.000 0.698 54 A CB 1.073 20.113 19.000 0.068 0.000 1.261 54 A HN 0.466 nan 8.150 nan 0.000 0.405 55 V N 3.633 123.582 119.914 0.059 0.000 2.604 55 V HA 0.688 4.788 4.120 -0.033 0.000 0.305 55 V C -0.424 175.685 176.094 0.025 0.000 1.043 55 V CA -0.614 61.709 62.300 0.040 0.000 0.888 55 V CB 1.834 33.672 31.823 0.024 0.000 0.995 55 V HN 0.933 nan 8.190 nan 0.000 0.429 56 M N 1.450 121.062 119.600 0.021 0.000 2.716 56 M HA 0.496 4.956 4.480 -0.033 0.000 0.307 56 M C 0.681 176.987 176.300 0.010 0.000 1.223 56 M CA -0.753 54.556 55.300 0.015 0.000 0.871 56 M CB 1.500 34.109 32.600 0.016 0.000 1.739 56 M HN 0.526 nan 8.290 nan 0.000 0.475 57 D N 1.283 121.687 120.400 0.007 0.000 2.104 57 D HA -0.117 4.503 4.640 -0.033 0.000 0.194 57 D C 0.069 176.371 176.300 0.004 0.000 0.994 57 D CA 1.798 55.800 54.000 0.004 0.000 0.830 57 D CB 0.124 40.925 40.800 0.003 0.000 0.959 57 D HN 0.713 nan 8.370 nan 0.000 0.452 58 D N -1.818 118.586 120.400 0.006 0.000 2.585 58 D HA 0.214 4.835 4.640 -0.033 0.000 0.254 58 D C 0.707 177.011 176.300 0.008 0.000 1.067 58 D CA -0.657 53.346 54.000 0.006 0.000 1.090 58 D CB 0.780 41.583 40.800 0.004 0.000 1.408 58 D HN -0.315 nan 8.370 nan 0.000 0.554 59 E N -0.092 120.113 120.200 0.007 0.000 2.152 59 E HA 0.003 4.333 4.350 -0.033 0.000 0.192 59 E C 1.814 178.418 176.600 0.008 0.000 0.983 59 E CA 1.481 57.886 56.400 0.008 0.000 0.818 59 E CB -0.543 29.161 29.700 0.007 0.000 0.758 59 E HN 0.500 nan 8.360 nan 0.000 0.467 60 A N 0.097 122.921 122.820 0.006 0.000 1.841 60 A HA -0.211 4.090 4.320 -0.033 0.000 0.216 60 A C 2.462 180.050 177.584 0.007 0.000 1.199 60 A CA 2.191 54.231 52.037 0.006 0.000 0.621 60 A CB -1.103 17.900 19.000 0.005 0.000 0.835 60 A HN 0.304 nan 8.150 nan 0.000 0.445 61 S N -0.137 115.568 115.700 0.008 0.000 2.383 61 S HA -0.080 4.370 4.470 -0.033 0.000 0.229 61 S C 2.216 176.823 174.600 0.011 0.000 1.030 61 S CA 1.299 59.504 58.200 0.009 0.000 1.002 61 S CB -0.498 62.707 63.200 0.009 0.000 0.829 61 S HN 0.814 nan 8.310 nan 0.000 0.467 62 A N 1.530 124.358 122.820 0.012 0.000 1.898 62 A HA -0.078 4.223 4.320 -0.033 0.000 0.216 62 A C 2.040 179.632 177.584 0.013 0.000 1.181 62 A CA 1.596 53.642 52.037 0.015 0.000 0.620 62 A CB -0.440 18.570 19.000 0.016 0.000 0.819 62 A HN 0.458 nan 8.150 nan 0.000 0.442 63 K N -0.380 120.027 120.400 0.010 0.000 2.025 63 K HA -0.058 4.242 4.320 -0.033 0.000 0.207 63 K C 2.010 178.614 176.600 0.007 0.000 1.049 63 K CA 1.339 57.631 56.287 0.008 0.000 0.933 63 K CB -0.300 32.204 32.500 0.007 0.000 0.714 63 K HN 0.447 nan 8.250 nan 0.000 0.438 64 L N 1.246 122.474 121.223 0.007 0.000 2.012 64 L HA -0.211 4.109 4.340 -0.033 0.000 0.210 64 L C 2.427 179.302 176.870 0.008 0.000 1.073 64 L CA 1.130 55.974 54.840 0.007 0.000 0.748 64 L CB -0.357 41.707 42.059 0.007 0.000 0.891 64 L HN 0.291 nan 8.230 nan 0.000 0.431 65 L N 0.260 121.489 121.223 0.010 0.000 1.976 65 L HA -0.267 4.053 4.340 -0.033 0.000 0.209 65 L C 2.541 179.417 176.870 0.010 0.000 1.071 65 L CA 2.145 56.992 54.840 0.012 0.000 0.746 65 L CB -0.912 41.156 42.059 0.016 0.000 0.890 65 L HN 0.233 nan 8.230 nan 0.000 0.432 66 K N -1.209 119.197 120.400 0.010 0.000 2.097 66 K HA -0.262 4.038 4.320 -0.033 0.000 0.214 66 K C 1.892 178.494 176.600 0.004 0.000 1.052 66 K CA 2.498 58.789 56.287 0.007 0.000 0.932 66 K CB -0.386 32.118 32.500 0.008 0.000 0.716 66 K HN 0.544 nan 8.250 nan 0.000 0.455 67 T N 1.368 115.924 114.554 0.004 0.000 2.674 67 T HA -0.156 4.174 4.350 -0.033 0.000 0.265 67 T C 1.863 176.565 174.700 0.002 0.000 1.039 67 T CA 1.891 63.992 62.100 0.003 0.000 1.150 67 T CB -0.154 68.716 68.868 0.003 0.000 0.864 67 T HN 0.282 nan 8.240 nan 0.000 0.427 68 M N 0.607 120.210 119.600 0.004 0.000 2.144 68 M HA -0.065 4.396 4.480 -0.033 0.000 0.260 68 M C 2.273 178.575 176.300 0.003 0.000 1.067 68 M CA 1.593 56.895 55.300 0.004 0.000 1.095 68 M CB -0.820 31.783 32.600 0.006 0.000 1.365 68 M HN 0.204 nan 8.290 nan 0.000 0.406 69 L N -0.501 120.724 121.223 0.004 0.000 2.109 69 L HA -0.191 4.129 4.340 -0.033 0.000 0.207 69 L C 2.602 179.471 176.870 -0.002 0.000 1.086 69 L CA 0.943 55.784 54.840 0.002 0.000 0.760 69 L CB -0.507 41.554 42.059 0.003 0.000 0.910 69 L HN 0.263 nan 8.230 nan 0.000 0.437 70 Q N 0.161 119.960 119.800 -0.002 0.000 2.030 70 Q HA -0.265 4.056 4.340 -0.033 0.000 0.204 70 Q C 2.245 178.242 176.000 -0.004 0.000 0.986 70 Q CA 1.877 57.678 55.803 -0.004 0.000 0.843 70 Q CB -0.173 28.563 28.738 -0.003 0.000 0.904 70 Q HN 0.423 nan 8.270 nan 0.000 0.420 71 Q N -0.685 119.114 119.800 -0.003 0.000 2.112 71 Q HA -0.215 4.105 4.340 -0.033 0.000 0.206 71 Q C 1.864 177.862 176.000 -0.004 0.000 0.987 71 Q CA 1.405 57.206 55.803 -0.003 0.000 0.858 71 Q CB -0.057 28.680 28.738 -0.002 0.000 0.905 71 Q HN 0.406 nan 8.270 nan 0.000 0.420 72 Q N -1.145 118.653 119.800 -0.004 0.000 2.424 72 Q HA 0.066 4.386 4.340 -0.033 0.000 0.204 72 Q C 0.917 176.912 176.000 -0.008 0.000 0.933 72 Q CA 0.888 56.687 55.803 -0.006 0.000 0.929 72 Q CB 0.821 29.555 28.738 -0.005 0.000 1.037 72 Q HN 0.546 nan 8.270 nan 0.000 0.511 73 G N 1.751 110.547 108.800 -0.008 0.000 2.212 73 G HA2 -0.241 3.699 3.960 -0.033 0.000 0.255 73 G HA3 -0.241 3.699 3.960 -0.033 0.000 0.255 73 G C -0.045 174.849 174.900 -0.011 0.000 1.062 73 G CA 0.528 45.623 45.100 -0.010 0.000 0.815 73 G HN 0.260 nan 8.290 nan 0.000 0.497 74 S N -1.115 114.579 115.700 -0.010 0.000 2.499 74 S HA 0.482 4.933 4.470 -0.033 0.000 0.275 74 S C 1.525 176.114 174.600 -0.019 0.000 1.257 74 S CA -0.104 58.089 58.200 -0.011 0.000 1.050 74 S CB 0.942 64.140 63.200 -0.004 0.000 0.937 74 S HN 0.522 nan 8.310 nan 0.000 0.490 75 R N 3.104 123.589 120.500 -0.025 0.000 2.280 75 R HA 0.054 4.374 4.340 -0.033 0.000 0.207 75 R C 0.435 176.698 176.300 -0.062 0.000 1.043 75 R CA 0.535 56.610 56.100 -0.041 0.000 1.006 75 R CB -0.464 29.811 30.300 -0.041 0.000 0.885 75 R HN 0.615 nan 8.270 nan 0.000 0.467 76 T N 1.788 116.314 114.554 -0.048 0.000 2.750 76 T HA -0.105 4.225 4.350 -0.033 0.000 0.277 76 T C -0.096 174.560 174.700 -0.073 0.000 0.996 76 T CA 0.408 62.473 62.100 -0.060 0.000 1.195 76 T CB 0.316 69.178 68.868 -0.010 0.000 0.963 76 T HN 0.264 nan 8.240 nan 0.000 0.516 77 E N 3.261 123.373 120.200 -0.147 0.000 2.289 77 E HA 0.304 4.635 4.350 -0.033 0.000 0.278 77 E C -0.741 175.852 176.600 -0.011 0.000 1.032 77 E CA -0.599 55.733 56.400 -0.113 0.000 0.854 77 E CB 0.625 30.189 29.700 -0.227 0.000 1.046 77 E HN 0.303 nan 8.360 nan 0.000 0.409 78 V N 6.167 126.092 119.914 0.019 0.000 2.472 78 V HA 0.436 4.537 4.120 -0.033 0.000 0.290 78 V C 0.056 176.188 176.094 0.064 0.000 1.037 78 V CA -0.474 61.855 62.300 0.049 0.000 0.908 78 V CB 1.227 33.068 31.823 0.030 0.000 0.985 78 V HN 0.638 nan 8.190 nan 0.000 0.454 79 L N 3.304 124.572 121.223 0.076 0.000 2.341 79 L HA 0.863 5.183 4.340 -0.033 0.000 0.254 79 L C -0.218 176.677 176.870 0.040 0.000 1.040 79 L CA -0.445 54.433 54.840 0.063 0.000 0.837 79 L CB 2.479 44.588 42.059 0.083 0.000 1.425 79 L HN 0.748 nan 8.230 nan 0.000 0.414 80 S N -0.645 115.072 115.700 0.027 0.000 2.685 80 S HA 0.966 5.416 4.470 -0.033 0.000 0.282 80 S C -0.391 174.214 174.600 0.009 0.000 1.159 80 S CA -0.088 58.122 58.200 0.017 0.000 0.833 80 S CB 1.884 65.092 63.200 0.014 0.000 1.151 80 S HN 1.655 nan 8.310 nan 0.000 0.485 81 G N 0.811 109.614 108.800 0.004 0.000 2.746 81 G HA2 -0.140 3.800 3.960 -0.033 0.000 0.685 81 G HA3 -0.140 3.800 3.960 -0.033 0.000 0.685 81 G C 0.157 175.053 174.900 -0.006 0.000 1.350 81 G CA 0.373 45.473 45.100 -0.001 0.000 0.837 81 G HN 1.099 nan 8.290 nan 0.000 0.564 82 Q N -0.439 119.356 119.800 -0.009 0.000 2.050 82 Q HA -0.175 4.146 4.340 -0.033 0.000 0.202 82 Q C 2.577 178.565 176.000 -0.021 0.000 0.980 82 Q CA 2.523 58.318 55.803 -0.013 0.000 0.840 82 Q CB -0.206 28.525 28.738 -0.013 0.000 0.898 82 Q HN 0.669 nan 8.270 nan 0.000 0.424 83 Q N 0.254 120.042 119.800 -0.021 0.000 2.112 83 Q HA -0.198 4.123 4.340 -0.033 0.000 0.206 83 Q C 1.812 177.792 176.000 -0.035 0.000 0.987 83 Q CA 2.215 58.002 55.803 -0.027 0.000 0.858 83 Q CB -0.718 28.007 28.738 -0.022 0.000 0.905 83 Q HN 0.497 nan 8.270 nan 0.000 0.420 84 A N 0.420 123.224 122.820 -0.028 0.000 1.873 84 A HA -0.174 4.126 4.320 -0.033 0.000 0.218 84 A C 2.347 179.899 177.584 -0.052 0.000 1.193 84 A CA 2.591 54.607 52.037 -0.035 0.000 0.629 84 A CB -1.499 17.494 19.000 -0.012 0.000 0.826 84 A HN 0.582 nan 8.150 nan 0.000 0.447 85 A N -0.869 121.928 122.820 -0.038 0.000 1.873 85 A HA -0.263 4.037 4.320 -0.033 0.000 0.218 85 A C 2.350 179.900 177.584 -0.056 0.000 1.193 85 A CA 1.990 54.003 52.037 -0.041 0.000 0.629 85 A CB -1.515 17.469 19.000 -0.027 0.000 0.826 85 A HN 0.692 nan 8.150 nan 0.000 0.447 86 C N -0.529 118.739 119.300 -0.054 0.000 2.413 86 C HA -0.096 4.344 4.460 -0.033 0.000 0.277 86 C C 2.215 177.158 174.990 -0.078 0.000 1.265 86 C CA 1.111 60.091 59.018 -0.064 0.000 1.752 86 C CB -1.362 26.342 27.740 -0.059 0.000 1.998 86 C HN 0.614 nan 8.230 nan 0.000 0.489 87 D N 0.364 120.713 120.400 -0.085 0.000 2.269 87 D HA -0.050 4.570 4.640 -0.033 0.000 0.208 87 D C 2.140 178.349 176.300 -0.152 0.000 0.963 87 D CA 0.902 54.836 54.000 -0.110 0.000 0.864 87 D CB -0.234 40.497 40.800 -0.114 0.000 0.936 87 D HN 0.357 nan 8.370 nan 0.000 0.505 88 M N 0.046 119.559 119.600 -0.145 0.000 2.287 88 M HA 0.139 4.599 4.480 -0.033 0.000 0.266 88 M C 2.189 178.427 176.300 -0.104 0.000 1.079 88 M CA 0.515 55.720 55.300 -0.158 0.000 1.146 88 M CB -0.935 31.595 32.600 -0.118 0.000 1.374 88 M HN -0.030 nan 8.290 nan 0.000 0.435 89 A N 0.129 122.899 122.820 -0.082 0.000 2.015 89 A HA 0.133 4.433 4.320 -0.033 0.000 0.219 89 A C 2.162 179.705 177.584 -0.067 0.000 1.163 89 A CA 1.761 53.758 52.037 -0.067 0.000 0.646 89 A CB -0.559 18.402 19.000 -0.065 0.000 0.806 89 A HN 0.462 nan 8.150 nan 0.000 0.448 90 A N -1.372 121.401 122.820 -0.077 0.000 2.308 90 A HA 0.488 4.788 4.320 -0.033 0.000 0.217 90 A C 0.539 178.083 177.584 -0.066 0.000 1.216 90 A CA -0.407 51.589 52.037 -0.069 0.000 0.864 90 A CB -0.294 18.664 19.000 -0.070 0.000 0.902 90 A HN 0.338 nan 8.150 nan 0.000 0.499 91 L N 0.961 122.133 121.223 -0.085 0.000 2.678 91 L HA -0.105 4.215 4.340 -0.033 0.000 0.285 91 L C 1.738 178.584 176.870 -0.039 0.000 1.233 91 L CA 0.671 55.461 54.840 -0.083 0.000 0.920 91 L CB -0.061 41.937 42.059 -0.102 0.000 1.176 91 L HN 0.540 nan 8.230 nan 0.000 0.495 92 E N 2.188 122.372 120.200 -0.026 0.000 2.097 92 E HA -0.228 4.103 4.350 -0.033 0.000 0.196 92 E C 0.667 177.271 176.600 0.008 0.000 1.000 92 E CA 1.801 58.197 56.400 -0.006 0.000 0.804 92 E CB 0.176 29.877 29.700 0.000 0.000 0.740 92 E HN 0.854 nan 8.360 nan 0.000 0.454 93 D N -0.088 120.322 120.400 0.017 0.000 2.325 93 D HA 0.008 4.628 4.640 -0.033 0.000 0.225 93 D C 0.362 176.682 176.300 0.033 0.000 1.096 93 D CA -0.099 53.919 54.000 0.029 0.000 0.844 93 D CB 0.222 41.047 40.800 0.042 0.000 0.925 93 D HN -0.087 nan 8.370 nan 0.000 0.513 94 V N 1.802 121.729 119.914 0.022 0.000 2.465 94 V HA 0.035 4.135 4.120 -0.033 0.000 0.279 94 V C 0.878 176.991 176.094 0.031 0.000 1.045 94 V CA -0.290 62.026 62.300 0.026 0.000 0.938 94 V CB 1.906 33.733 31.823 0.007 0.000 0.986 94 V HN -0.026 nan 8.190 nan 0.000 0.467 95 D N 2.360 122.789 120.400 0.048 0.000 2.290 95 D HA 0.061 4.682 4.640 -0.033 0.000 0.224 95 D C 0.523 176.858 176.300 0.059 0.000 0.967 95 D CA 0.850 54.885 54.000 0.057 0.000 0.893 95 D CB 0.502 41.345 40.800 0.071 0.000 1.037 95 D HN 0.644 nan 8.370 nan 0.000 0.477 96 Q N 0.267 120.106 119.800 0.066 0.000 2.351 96 Q HA 0.641 4.962 4.340 -0.033 0.000 0.273 96 Q C -1.030 174.982 176.000 0.021 0.000 1.077 96 Q CA -0.741 55.093 55.803 0.052 0.000 0.843 96 Q CB 3.376 32.163 28.738 0.082 0.000 1.367 96 Q HN -0.199 nan 8.270 nan 0.000 0.449 97 V N 2.175 122.088 119.914 -0.003 0.000 2.488 97 V HA 0.228 4.328 4.120 -0.033 0.000 0.293 97 V C -1.008 175.067 176.094 -0.032 0.000 1.027 97 V CA -0.649 61.639 62.300 -0.020 0.000 0.862 97 V CB 1.626 33.432 31.823 -0.028 0.000 1.008 97 V HN 0.763 nan 8.190 nan 0.000 0.428 98 M N 5.683 125.259 119.600 -0.039 0.000 2.193 98 M HA 0.539 4.999 4.480 -0.033 0.000 0.342 98 M C 0.381 176.658 176.300 -0.040 0.000 1.413 98 M CA -0.270 55.001 55.300 -0.048 0.000 1.191 98 M CB 0.504 33.066 32.600 -0.064 0.000 1.633 98 M HN 0.705 nan 8.290 nan 0.000 0.458 99 A N 4.933 127.734 122.820 -0.033 0.000 2.807 99 A HA 0.632 4.932 4.320 -0.033 0.000 0.307 99 A C 0.871 178.442 177.584 -0.022 0.000 1.532 99 A CA 0.124 52.150 52.037 -0.019 0.000 1.215 99 A CB -0.770 18.232 19.000 0.002 0.000 1.127 99 A HN 1.054 nan 8.150 nan 0.000 0.543 100 A N 2.671 125.476 122.820 -0.026 0.000 2.252 100 A HA 0.360 4.661 4.320 -0.033 0.000 0.213 100 A C 0.687 178.259 177.584 -0.020 0.000 1.188 100 A CA 0.029 52.051 52.037 -0.026 0.000 0.863 100 A CB -0.033 18.947 19.000 -0.033 0.000 0.893 100 A HN 0.670 nan 8.150 nan 0.000 0.495 101 I N 2.456 123.017 120.570 -0.015 0.000 2.436 101 I HA 0.140 4.290 4.170 -0.033 0.000 0.289 101 I C 0.298 176.409 176.117 -0.010 0.000 1.083 101 I CA -0.354 60.939 61.300 -0.011 0.000 1.372 101 I CB 0.923 38.919 38.000 -0.007 0.000 1.408 101 I HN 0.193 nan 8.210 nan 0.000 0.516 102 V N 3.804 123.711 119.914 -0.013 0.000 3.109 102 V HA 1.001 5.102 4.120 -0.033 0.000 0.317 102 V C 0.625 176.711 176.094 -0.014 0.000 1.074 102 V CA 0.006 62.297 62.300 -0.016 0.000 1.033 102 V CB 0.929 32.743 31.823 -0.016 0.000 1.111 102 V HN 1.034 nan 8.190 nan 0.000 0.458 103 G N 0.879 109.667 108.800 -0.020 0.000 2.760 103 G HA2 0.198 4.138 3.960 -0.033 0.000 0.246 103 G HA3 0.198 4.138 3.960 -0.033 0.000 0.246 103 G C 0.703 175.593 174.900 -0.016 0.000 1.359 103 G CA 0.059 45.149 45.100 -0.017 0.000 0.861 103 G HN 2.076 nan 8.290 nan 0.000 0.541 104 A N -0.663 122.149 122.820 -0.013 0.000 2.024 104 A HA 0.252 4.552 4.320 -0.033 0.000 0.220 104 A C 2.923 180.507 177.584 0.000 0.000 1.164 104 A CA 3.250 55.282 52.037 -0.008 0.000 0.643 104 A CB -0.839 18.156 19.000 -0.008 0.000 0.806 104 A HN 2.489 nan 8.150 nan 0.000 0.451 105 A N -0.891 121.928 122.820 -0.001 0.000 2.125 105 A HA 0.167 4.467 4.320 -0.033 0.000 0.219 105 A C 2.111 179.698 177.584 0.005 0.000 1.156 105 A CA 1.679 53.716 52.037 0.000 0.000 0.671 105 A CB -0.790 18.209 19.000 -0.002 0.000 0.794 105 A HN 0.715 nan 8.150 nan 0.000 0.459 106 G N -0.854 107.952 108.800 0.010 0.000 2.719 106 G HA2 0.176 4.117 3.960 -0.033 0.000 0.211 106 G HA3 0.176 4.117 3.960 -0.033 0.000 0.211 106 G C 1.373 176.313 174.900 0.067 0.000 1.140 106 G CA 0.412 45.526 45.100 0.023 0.000 0.790 106 G HN 0.387 nan 8.290 nan 0.000 0.529 107 L N 0.319 121.592 121.223 0.083 0.000 1.951 107 L HA -0.165 4.155 4.340 -0.033 0.000 0.222 107 L C 2.860 179.811 176.870 0.134 0.000 1.078 107 L CA 1.254 56.207 54.840 0.187 0.000 0.778 107 L CB -0.786 41.346 42.059 0.121 0.000 0.893 107 L HN 0.132 nan 8.230 nan 0.000 0.436 108 L N -0.681 120.567 121.223 0.041 0.000 1.990 108 L HA -0.194 4.126 4.340 -0.033 0.000 0.213 108 L C 0.031 176.872 176.870 -0.048 0.000 1.072 108 L CA 1.689 56.516 54.840 -0.021 0.000 0.755 108 L CB -1.938 40.107 42.059 -0.023 0.000 0.889 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 P HA -0.129 nan 4.420 nan 0.000 0.215 109 P C 1.594 178.865 177.300 -0.049 0.000 1.153 109 P CA 1.457 64.534 63.100 -0.038 0.000 0.853 109 P CB -0.036 31.652 31.700 -0.021 0.000 0.788 110 T N -0.046 114.500 114.554 -0.013 0.000 2.732 110 T HA -0.110 4.220 4.350 -0.033 0.000 0.261 110 T C 1.651 176.235 174.700 -0.193 0.000 1.040 110 T CA 0.871 62.966 62.100 -0.008 0.000 1.145 110 T CB -1.021 67.965 68.868 0.196 0.000 0.866 110 T HN -0.009 nan 8.240 nan 0.000 0.427 111 L N 1.656 122.660 121.223 -0.366 0.000 2.127 111 L HA 0.018 4.339 4.340 -0.033 0.000 0.211 111 L C 2.472 179.139 176.870 -0.339 0.000 1.089 111 L CA 1.728 56.189 54.840 -0.632 0.000 0.757 111 L CB -1.045 40.657 42.059 -0.595 0.000 0.899 111 L HN 0.234 nan 8.230 nan 0.000 0.434 112 A N -0.776 121.920 122.820 -0.207 0.000 1.929 112 A HA 0.025 4.325 4.320 -0.033 0.000 0.216 112 A C 2.438 179.944 177.584 -0.130 0.000 1.176 112 A CA 1.416 53.365 52.037 -0.147 0.000 0.628 112 A CB -0.959 17.978 19.000 -0.105 0.000 0.816 112 A HN 0.544 nan 8.150 nan 0.000 0.444 113 A N -0.001 122.744 122.820 -0.125 0.000 1.930 113 A HA -0.019 4.282 4.320 -0.033 0.000 0.217 113 A C 2.086 179.605 177.584 -0.108 0.000 1.175 113 A CA 1.388 53.368 52.037 -0.095 0.000 0.627 113 A CB -0.521 18.434 19.000 -0.075 0.000 0.815 113 A HN 0.499 nan 8.150 nan 0.000 0.443 114 I N -0.983 119.489 120.570 -0.163 0.000 2.163 114 I HA -0.224 3.926 4.170 -0.033 0.000 0.240 114 I C 2.560 178.589 176.117 -0.147 0.000 1.081 114 I CA 1.237 62.433 61.300 -0.173 0.000 1.353 114 I CB -0.417 37.414 38.000 -0.282 0.000 1.054 114 I HN 0.237 nan 8.210 nan 0.000 0.407 115 R N 0.871 121.270 120.500 -0.168 0.000 2.249 115 R HA -0.111 4.209 4.340 -0.033 0.000 0.230 115 R C 1.860 178.110 176.300 -0.084 0.000 1.121 115 R CA 1.146 57.170 56.100 -0.126 0.000 0.997 115 R CB -0.299 29.922 30.300 -0.132 0.000 0.867 115 R HN 0.382 nan 8.270 nan 0.000 0.465 116 A N 0.080 122.854 122.820 -0.076 0.000 2.275 116 A HA 0.259 4.559 4.320 -0.033 0.000 0.212 116 A C 1.211 178.776 177.584 -0.031 0.000 1.201 116 A CA 0.452 52.459 52.037 -0.050 0.000 0.843 116 A CB 0.132 19.102 19.000 -0.050 0.000 0.873 116 A HN 0.351 nan 8.150 nan 0.000 0.492 117 G N 0.310 109.089 108.800 -0.035 0.000 2.273 117 G HA2 -0.244 3.697 3.960 -0.033 0.000 0.280 117 G HA3 -0.244 3.697 3.960 -0.033 0.000 0.280 117 G C 0.087 174.990 174.900 0.005 0.000 1.047 117 G CA 0.528 45.623 45.100 -0.009 0.000 0.869 117 G HN 0.399 nan 8.290 nan 0.000 0.502 118 K N -0.245 120.149 120.400 -0.010 0.000 2.098 118 K HA 0.518 4.818 4.320 -0.033 0.000 0.244 118 K C 0.612 177.218 176.600 0.012 0.000 1.014 118 K CA -0.379 55.910 56.287 0.004 0.000 0.917 118 K CB 0.503 32.995 32.500 -0.012 0.000 1.072 118 K HN 0.084 nan 8.250 nan 0.000 0.477 119 T N 1.856 116.427 114.554 0.029 0.000 2.737 119 T HA 0.310 4.641 4.350 -0.033 0.000 0.296 119 T C 0.212 174.904 174.700 -0.014 0.000 0.922 119 T CA -0.291 61.825 62.100 0.027 0.000 1.079 119 T CB -0.155 68.757 68.868 0.073 0.000 0.892 119 T HN 0.192 nan 8.240 nan 0.000 0.514 120 I N 4.575 125.114 120.570 -0.051 0.000 2.312 120 I HA 0.255 4.406 4.170 -0.033 0.000 0.290 120 I C 0.109 176.168 176.117 -0.098 0.000 1.008 120 I CA -0.273 60.990 61.300 -0.063 0.000 1.226 120 I CB 1.035 39.001 38.000 -0.057 0.000 1.371 120 I HN 0.438 nan 8.210 nan 0.000 0.468 121 L N 7.229 128.404 121.223 -0.081 0.000 2.375 121 L HA 0.236 4.556 4.340 -0.033 0.000 0.276 121 L C -0.076 176.745 176.870 -0.082 0.000 1.162 121 L CA -0.623 54.157 54.840 -0.099 0.000 0.991 121 L CB -0.032 41.982 42.059 -0.074 0.000 1.315 121 L HN 0.450 nan 8.230 nan 0.000 0.431 122 L N 3.312 124.478 121.223 -0.096 0.000 2.617 122 L HA 0.086 4.407 4.340 -0.033 0.000 0.282 122 L C 1.197 178.034 176.870 -0.055 0.000 1.174 122 L CA 0.584 55.382 54.840 -0.069 0.000 1.016 122 L CB 0.637 42.644 42.059 -0.087 0.000 1.337 122 L HN 0.606 nan 8.230 nan 0.000 0.460 123 A N 3.928 126.723 122.820 -0.042 0.000 2.345 123 A HA 0.161 4.461 4.320 -0.033 0.000 0.225 123 A C 0.605 178.173 177.584 -0.026 0.000 1.243 123 A CA -0.046 51.971 52.037 -0.033 0.000 0.875 123 A CB -0.568 18.411 19.000 -0.036 0.000 0.929 123 A HN 0.745 nan 8.150 nan 0.000 0.502 124 N N -0.119 118.562 118.700 -0.031 0.000 2.918 124 N HA 0.146 4.867 4.740 -0.033 0.000 0.270 124 N C -0.044 175.432 175.510 -0.057 0.000 1.536 124 N CA -0.409 52.619 53.050 -0.036 0.000 0.877 124 N CB 0.662 39.129 38.487 -0.034 0.000 1.190 124 N HN 0.143 nan 8.380 nan 0.000 0.492 125 K N 0.759 121.143 120.400 -0.027 0.000 2.144 125 K HA -0.275 4.025 4.320 -0.033 0.000 0.209 125 K C 1.494 178.057 176.600 -0.063 0.000 1.047 125 K CA 1.613 57.890 56.287 -0.017 0.000 0.927 125 K CB 0.087 32.636 32.500 0.082 0.000 0.716 125 K HN 0.496 nan 8.250 nan 0.000 0.454 126 E N 0.880 121.048 120.200 -0.055 0.000 2.095 126 E HA -0.328 4.002 4.350 -0.033 0.000 0.212 126 E C 2.009 178.515 176.600 -0.156 0.000 1.044 126 E CA 2.425 58.781 56.400 -0.073 0.000 0.857 126 E CB -0.117 29.548 29.700 -0.059 0.000 0.764 126 E HN 0.473 nan 8.360 nan 0.000 0.462 127 S N 0.802 116.360 115.700 -0.236 0.000 2.393 127 S HA -0.248 4.202 4.470 -0.033 0.000 0.234 127 S C 2.044 176.290 174.600 -0.591 0.000 1.064 127 S CA 1.708 59.631 58.200 -0.462 0.000 1.088 127 S CB -0.860 61.949 63.200 -0.652 0.000 0.939 127 S HN 0.336 nan 8.310 nan 0.000 0.448 128 L N 1.006 121.949 121.223 -0.467 0.000 2.353 128 L HA -0.022 4.298 4.340 -0.033 0.000 0.220 128 L C 2.363 179.085 176.870 -0.247 0.000 1.133 128 L CA 0.607 55.204 54.840 -0.406 0.000 0.798 128 L CB -0.587 41.329 42.059 -0.237 0.000 0.922 128 L HN 0.280 nan 8.230 nan 0.000 0.445 129 V N -0.677 119.151 119.914 -0.143 0.000 2.719 129 V HA -0.164 3.936 4.120 -0.033 0.000 0.252 129 V C 2.423 178.479 176.094 -0.064 0.000 1.065 129 V CA 2.030 64.322 62.300 -0.013 0.000 1.086 129 V CB -0.408 31.424 31.823 0.015 0.000 0.700 129 V HN 0.671 nan 8.190 nan 0.000 0.467 130 T N -4.410 110.041 114.554 -0.172 0.000 3.071 130 T HA -0.014 4.316 4.350 -0.033 0.000 0.239 130 T C 1.224 175.778 174.700 -0.245 0.000 0.997 130 T CA 0.719 62.722 62.100 -0.162 0.000 1.134 130 T CB -0.323 68.466 68.868 -0.133 0.000 0.928 130 T HN 0.372 nan 8.240 nan 0.000 0.453 131 C N 2.655 121.730 119.300 -0.376 0.000 2.395 131 C HA 0.661 5.101 4.460 -0.033 0.000 0.315 131 C C 2.425 177.081 174.990 -0.557 0.000 1.399 131 C CA -0.934 57.860 59.018 -0.373 0.000 1.788 131 C CB -1.438 26.144 27.740 -0.263 0.000 2.564 131 C HN 0.770 nan 8.230 nan 0.000 0.552 132 G N 1.456 109.763 108.800 -0.822 0.000 2.491 132 G HA2 -0.271 3.670 3.960 -0.033 0.000 0.218 132 G HA3 -0.271 3.670 3.960 -0.033 0.000 0.218 132 G C 1.726 175.697 174.900 -1.547 0.000 1.180 132 G CA 0.960 45.176 45.100 -1.474 0.000 0.774 132 G HN 0.581 nan 8.290 nan 0.000 0.562 133 R N 0.149 119.747 120.500 -1.504 0.000 2.070 133 R HA 0.033 4.353 4.340 -0.033 0.000 0.233 133 R C 2.682 178.789 176.300 -0.322 0.000 1.137 133 R CA 1.290 56.897 56.100 -0.821 0.000 0.945 133 R CB -0.443 29.634 30.300 -0.372 0.000 0.845 133 R HN 0.411 nan 8.270 nan 0.000 0.430 134 L N -0.300 120.794 121.223 -0.215 0.000 1.970 134 L HA -0.198 4.122 4.340 -0.033 0.000 0.212 134 L C 2.441 179.301 176.870 -0.016 0.000 1.071 134 L CA 1.450 56.252 54.840 -0.064 0.000 0.751 134 L CB -0.842 41.225 42.059 0.013 0.000 0.889 134 L HN 0.128 nan 8.230 nan 0.000 0.432 135 F N -0.192 119.607 119.950 -0.252 0.000 2.069 135 F HA -0.244 4.263 4.527 -0.034 0.000 0.298 135 F C 2.659 178.339 175.800 -0.199 0.000 1.113 135 F CA 1.410 59.283 58.000 -0.212 0.000 1.214 135 F CB -0.596 38.270 39.000 -0.223 0.000 0.978 135 F HN 0.023 nan 8.300 nan 0.000 0.474 136 M N -0.302 119.293 119.600 -0.009 0.000 2.159 136 M HA -0.189 4.271 4.480 -0.033 0.000 0.263 136 M C 1.753 178.009 176.300 -0.074 0.000 1.063 136 M CA 1.400 56.681 55.300 -0.033 0.000 1.110 136 M CB -1.281 31.375 32.600 0.094 0.000 1.374 136 M HN 0.078 nan 8.290 nan 0.000 0.411 137 D N 0.304 120.670 120.400 -0.057 0.000 2.117 137 D HA -0.010 4.610 4.640 -0.033 0.000 0.198 137 D C 2.018 178.262 176.300 -0.093 0.000 0.982 137 D CA 1.586 55.555 54.000 -0.052 0.000 0.828 137 D CB -0.138 40.642 40.800 -0.035 0.000 0.967 137 D HN 0.322 nan 8.370 nan 0.000 0.464 138 A N 0.702 123.450 122.820 -0.121 0.000 1.972 138 A HA -0.122 4.179 4.320 -0.033 0.000 0.219 138 A C 2.507 179.994 177.584 -0.162 0.000 1.169 138 A CA 1.007 52.955 52.037 -0.149 0.000 0.635 138 A CB -0.615 18.254 19.000 -0.218 0.000 0.810 138 A HN 0.136 nan 8.150 nan 0.000 0.446 139 V N 0.196 119.991 119.914 -0.197 0.000 2.295 139 V HA -0.277 3.823 4.120 -0.033 0.000 0.246 139 V C 2.441 178.335 176.094 -0.333 0.000 1.049 139 V CA 2.274 64.417 62.300 -0.261 0.000 1.024 139 V CB -0.661 30.958 31.823 -0.340 0.000 0.648 139 V HN 0.536 nan 8.190 nan 0.000 0.447 140 K N -0.354 119.823 120.400 -0.373 0.000 2.044 140 K HA -0.247 4.053 4.320 -0.033 0.000 0.210 140 K C 2.326 178.931 176.600 0.008 0.000 1.049 140 K CA 1.655 57.811 56.287 -0.220 0.000 0.927 140 K CB -0.237 32.229 32.500 -0.056 0.000 0.713 140 K HN 0.449 nan 8.250 nan 0.000 0.443 141 Q N 0.025 119.811 119.800 -0.024 0.000 2.049 141 Q HA -0.085 4.236 4.340 -0.033 0.000 0.198 141 Q C 2.217 178.224 176.000 0.012 0.000 0.971 141 Q CA 1.893 57.700 55.803 0.006 0.000 0.833 141 Q CB -0.380 28.348 28.738 -0.017 0.000 0.896 141 Q HN 0.378 nan 8.270 nan 0.000 0.434 142 S N -0.143 115.545 115.700 -0.020 0.000 2.470 142 S HA 0.044 4.494 4.470 -0.033 0.000 0.225 142 S C 0.643 175.260 174.600 0.029 0.000 1.006 142 S CA 0.520 58.715 58.200 -0.009 0.000 0.934 142 S CB 0.136 63.309 63.200 -0.045 0.000 0.778 142 S HN 0.138 nan 8.310 nan 0.000 0.517 143 K N 0.652 121.081 120.400 0.048 0.000 3.129 143 K HA -0.085 4.215 4.320 -0.033 0.000 0.273 143 K C 0.149 176.816 176.600 0.112 0.000 1.123 143 K CA 0.718 57.096 56.287 0.151 0.000 0.800 143 K CB -2.435 30.172 32.500 0.179 0.000 1.238 143 K HN 0.753 nan 8.250 nan 0.000 0.492 144 A N 0.540 123.374 122.820 0.023 0.000 2.425 144 A HA 0.371 4.671 4.320 -0.033 0.000 0.242 144 A C 0.256 177.865 177.584 0.042 0.000 1.077 144 A CA 0.096 52.143 52.037 0.017 0.000 0.781 144 A CB 0.442 19.417 19.000 -0.043 0.000 1.020 144 A HN 0.262 nan 8.150 nan 0.000 0.494 145 Q N 1.613 121.443 119.800 0.050 0.000 2.421 145 Q HA 0.493 4.813 4.340 -0.033 0.000 0.242 145 Q C -1.101 174.857 176.000 -0.069 0.000 1.024 145 Q CA 0.219 56.045 55.803 0.038 0.000 0.891 145 Q CB 0.117 28.907 28.738 0.087 0.000 1.222 145 Q HN 0.604 nan 8.270 nan 0.000 0.483 146 L N 4.776 125.947 121.223 -0.087 0.000 2.380 146 L HA 0.303 4.623 4.340 -0.033 0.000 0.273 146 L C -0.227 176.456 176.870 -0.312 0.000 1.138 146 L CA -0.248 54.499 54.840 -0.155 0.000 0.832 146 L CB 0.546 42.526 42.059 -0.131 0.000 1.124 146 L HN 0.594 nan 8.230 nan 0.000 0.454 147 L N 5.935 126.935 121.223 -0.373 0.000 2.462 147 L HA 0.320 4.641 4.340 -0.033 0.000 0.255 147 L C -2.174 174.436 176.870 -0.433 0.000 1.076 147 L CA -1.784 52.683 54.840 -0.622 0.000 0.920 147 L CB 1.637 43.361 42.059 -0.559 0.000 1.214 147 L HN 0.376 nan 8.230 nan 0.000 0.472 148 P HA -0.037 nan 4.420 nan 0.000 0.261 148 P C 0.595 177.822 177.300 -0.122 0.000 1.183 148 P CA 0.148 63.137 63.100 -0.185 0.000 0.761 148 P CB 1.856 33.514 31.700 -0.071 0.000 0.785 149 V N 2.107 121.983 119.914 -0.063 0.000 3.125 149 V HA -0.043 4.058 4.120 -0.033 0.000 0.249 149 V C 1.199 177.284 176.094 -0.015 0.000 1.113 149 V CA 0.732 63.011 62.300 -0.035 0.000 1.106 149 V CB -1.063 30.736 31.823 -0.040 0.000 0.768 149 V HN 0.540 nan 8.190 nan 0.000 0.468 150 D N 0.048 120.455 120.400 0.012 0.000 2.571 150 D HA -0.105 4.515 4.640 -0.033 0.000 0.231 150 D C 1.547 177.820 176.300 -0.044 0.000 1.133 150 D CA 1.049 55.048 54.000 -0.001 0.000 0.862 150 D CB 1.059 41.910 40.800 0.084 0.000 1.179 150 D HN 0.046 nan 8.370 nan 0.000 0.474 151 S N 2.246 117.881 115.700 -0.110 0.000 2.359 151 S HA -0.240 4.211 4.470 -0.033 0.000 0.224 151 S C 1.499 176.022 174.600 -0.129 0.000 1.035 151 S CA 1.715 59.815 58.200 -0.167 0.000 1.018 151 S CB -0.254 62.758 63.200 -0.314 0.000 0.876 151 S HN 0.604 nan 8.310 nan 0.000 0.448 152 E N -0.063 120.032 120.200 -0.175 0.000 2.072 152 E HA -0.066 4.265 4.350 -0.033 0.000 0.191 152 E C 1.854 178.422 176.600 -0.053 0.000 0.985 152 E CA 1.511 57.827 56.400 -0.140 0.000 0.801 152 E CB -0.279 29.271 29.700 -0.249 0.000 0.750 152 E HN 0.745 nan 8.360 nan 0.000 0.452 153 H N -0.338 118.790 119.070 0.095 0.000 2.462 153 H HA 0.035 4.571 4.556 -0.033 0.000 0.292 153 H C 1.910 177.350 175.328 0.187 0.000 1.049 153 H CA 0.796 56.963 56.048 0.197 0.000 1.334 153 H CB 0.125 29.975 29.762 0.147 0.000 1.404 153 H HN 0.113 nan 8.280 nan 0.000 0.544 154 N N 0.877 119.672 118.700 0.158 0.000 2.188 154 N HA -0.123 4.597 4.740 -0.033 0.000 0.184 154 N C 2.019 177.578 175.510 0.081 0.000 1.018 154 N CA 0.920 54.006 53.050 0.060 0.000 0.858 154 N CB 0.050 38.523 38.487 -0.024 0.000 0.989 154 N HN 0.354 nan 8.380 nan 0.000 0.426 155 A N 1.468 124.348 122.820 0.099 0.000 1.898 155 A HA -0.042 4.258 4.320 -0.033 0.000 0.216 155 A C 2.272 179.907 177.584 0.085 0.000 1.181 155 A CA 0.747 52.845 52.037 0.101 0.000 0.620 155 A CB -0.567 18.523 19.000 0.150 0.000 0.819 155 A HN 0.313 nan 8.150 nan 0.000 0.442 156 I N -1.870 118.751 120.570 0.086 0.000 2.226 156 I HA -0.240 3.911 4.170 -0.033 0.000 0.245 156 I C 2.366 178.469 176.117 -0.023 0.000 1.100 156 I CA 1.635 62.900 61.300 -0.058 0.000 1.374 156 I CB -0.355 37.511 38.000 -0.223 0.000 1.057 156 I HN 0.453 nan 8.210 nan 0.000 0.413 157 F N 1.731 121.697 119.950 0.026 0.000 2.102 157 F HA -0.265 4.236 4.527 -0.044 0.000 0.298 157 F C 2.611 178.459 175.800 0.079 0.000 1.105 157 F CA 1.726 59.792 58.000 0.110 0.000 1.239 157 F CB -0.285 38.815 39.000 0.166 0.000 0.991 157 F HN 0.035 nan 8.300 nan 0.000 0.474 158 Q N -0.641 119.291 119.800 0.220 0.000 2.364 158 Q HA -0.113 4.208 4.340 -0.033 0.000 0.209 158 Q C 1.595 177.637 176.000 0.071 0.000 0.977 158 Q CA 1.303 57.188 55.803 0.137 0.000 0.885 158 Q CB -0.146 28.632 28.738 0.067 0.000 0.941 158 Q HN 0.324 nan 8.270 nan 0.000 0.464 159 S N -0.226 115.496 115.700 0.037 0.000 2.557 159 S HA 0.208 4.659 4.470 -0.033 0.000 0.223 159 S C 0.351 174.997 174.600 0.077 0.000 0.969 159 S CA -0.162 58.071 58.200 0.055 0.000 0.927 159 S CB 0.444 63.664 63.200 0.033 0.000 0.806 159 S HN 0.155 nan 8.310 nan 0.000 0.489 160 L N 2.854 124.067 121.223 -0.017 0.000 2.387 160 L HA 0.450 4.770 4.340 -0.033 0.000 0.266 160 L C -2.120 174.784 176.870 0.057 0.000 1.059 160 L CA -2.480 52.359 54.840 -0.002 0.000 0.801 160 L CB 0.646 42.629 42.059 -0.127 0.000 1.223 160 L HN -0.031 nan 8.230 nan 0.000 0.456 161 P HA 0.042 nan 4.420 nan 0.000 0.274 161 P C -0.287 177.056 177.300 0.071 0.000 1.231 161 P CA -0.359 62.799 63.100 0.097 0.000 0.790 161 P CB 0.921 32.703 31.700 0.136 0.000 0.951 162 Q N 1.636 121.490 119.800 0.090 0.000 2.077 162 Q HA -0.144 4.177 4.340 -0.033 0.000 0.206 162 Q C -0.551 175.601 176.000 0.253 0.000 0.989 162 Q CA 2.480 58.394 55.803 0.185 0.000 0.853 162 Q CB -1.608 27.217 28.738 0.145 0.000 0.907 162 Q HN 0.530 nan 8.270 nan 0.000 0.418 163 P HA -0.151 nan 4.420 nan 0.000 0.221 163 P C 1.153 178.537 177.300 0.140 0.000 1.145 163 P CA 1.280 64.446 63.100 0.110 0.000 0.795 163 P CB -0.152 31.574 31.700 0.044 0.000 0.775 164 I N -0.689 119.959 120.570 0.128 0.000 2.852 164 I HA -0.107 4.043 4.170 -0.033 0.000 0.264 164 I C 2.740 178.952 176.117 0.158 0.000 1.179 164 I CA 0.714 62.090 61.300 0.126 0.000 1.480 164 I CB -0.505 37.552 38.000 0.095 0.000 1.111 164 I HN -0.082 nan 8.210 nan 0.000 0.441 165 Q N 0.230 120.092 119.800 0.103 0.000 2.079 165 Q HA -0.173 4.147 4.340 -0.033 0.000 0.200 165 Q C 1.621 177.782 176.000 0.269 0.000 0.974 165 Q CA 1.171 56.973 55.803 -0.001 0.000 0.840 165 Q CB -0.119 28.517 28.738 -0.170 0.000 0.898 165 Q HN 0.636 nan 8.270 nan 0.000 0.430 166 H N -0.442 118.836 119.070 0.348 0.000 2.547 166 H HA 0.126 4.665 4.556 -0.028 0.000 0.266 166 H C 0.216 175.689 175.328 0.241 0.000 0.988 166 H CA 0.369 56.641 56.048 0.373 0.000 1.147 166 H CB 0.480 30.405 29.762 0.272 0.000 1.365 166 H HN 0.138 nan 8.280 nan 0.000 0.589 167 N N 0.809 119.682 118.700 0.288 0.000 2.636 167 N HA 0.100 4.820 4.740 -0.033 0.000 0.287 167 N C -0.565 175.177 175.510 0.386 0.000 1.817 167 N CA -0.067 53.058 53.050 0.125 0.000 0.842 167 N CB 1.017 39.361 38.487 -0.239 0.000 1.353 167 N HN 0.167 nan 8.380 nan 0.000 0.500 168 L N -0.058 121.449 121.223 0.474 0.000 2.490 168 L HA 0.121 4.442 4.340 -0.033 0.000 0.274 168 L C 1.551 178.644 176.870 0.372 0.000 1.201 168 L CA 1.153 56.218 54.840 0.376 0.000 0.869 168 L CB 0.454 42.667 42.059 0.257 0.000 1.123 168 L HN 0.608 nan 8.230 nan 0.000 0.484 169 G N 3.174 112.139 108.800 0.275 0.000 2.299 169 G HA2 -0.332 3.608 3.960 -0.033 0.000 0.237 169 G HA3 -0.332 3.608 3.960 -0.033 0.000 0.237 169 G C 0.295 175.385 174.900 0.317 0.000 1.027 169 G CA 0.547 45.761 45.100 0.189 0.000 0.619 169 G HN 0.793 nan 8.290 nan 0.000 0.513 170 Y N -1.183 119.174 120.300 0.095 0.000 2.480 170 Y HA 0.796 5.326 4.550 -0.033 0.000 0.356 170 Y C 0.166 176.117 175.900 0.086 0.000 0.922 170 Y CA -0.841 57.312 58.100 0.087 0.000 1.146 170 Y CB 0.105 38.613 38.460 0.080 0.000 1.185 170 Y HN 0.811 nan 8.280 nan 0.000 0.624 171 A N 0.576 123.506 122.820 0.182 0.000 2.539 171 A HA 0.469 4.769 4.320 -0.033 0.000 0.296 171 A C -1.918 175.719 177.584 0.087 0.000 1.073 171 A CA -0.810 51.274 52.037 0.079 0.000 0.700 171 A CB 1.708 20.756 19.000 0.080 0.000 1.296 171 A HN 0.442 nan 8.150 nan 0.000 0.405 172 D N 1.449 121.881 120.400 0.054 0.000 2.347 172 D HA 0.466 5.086 4.640 -0.033 0.000 0.235 172 D C 1.210 177.532 176.300 0.037 0.000 1.149 172 D CA -0.166 53.861 54.000 0.044 0.000 0.850 172 D CB 0.493 41.312 40.800 0.031 0.000 1.061 172 D HN 0.412 nan 8.370 nan 0.000 0.487 173 L N 2.766 124.007 121.223 0.031 0.000 1.955 173 L HA -0.176 4.145 4.340 -0.033 0.000 0.213 173 L C 2.266 179.134 176.870 -0.003 0.000 1.072 173 L CA 1.261 56.103 54.840 0.003 0.000 0.755 173 L CB -0.573 41.470 42.059 -0.027 0.000 0.888 173 L HN 0.487 nan 8.230 nan 0.000 0.432 174 E N 0.689 120.886 120.200 -0.006 0.000 2.132 174 E HA -0.362 3.968 4.350 -0.033 0.000 0.218 174 E C 2.071 178.677 176.600 0.011 0.000 1.058 174 E CA 2.175 58.573 56.400 -0.003 0.000 0.882 174 E CB -0.407 29.293 29.700 -0.000 0.000 0.774 174 E HN 0.302 nan 8.360 nan 0.000 0.467 175 Q N -0.222 119.588 119.800 0.016 0.000 2.368 175 Q HA -0.018 4.302 4.340 -0.033 0.000 0.210 175 Q C 0.558 176.575 176.000 0.028 0.000 0.982 175 Q CA 1.495 57.310 55.803 0.020 0.000 0.884 175 Q CB -0.151 28.597 28.738 0.017 0.000 0.933 175 Q HN 0.432 nan 8.270 nan 0.000 0.460 176 N N -1.650 117.073 118.700 0.038 0.000 2.273 176 N HA 0.252 4.972 4.740 -0.033 0.000 0.231 176 N C 0.005 175.579 175.510 0.107 0.000 1.134 176 N CA 0.418 53.505 53.050 0.062 0.000 0.856 176 N CB 1.057 39.585 38.487 0.069 0.000 1.068 176 N HN 0.256 nan 8.380 nan 0.000 0.510 177 G N -0.356 108.497 108.800 0.089 0.000 2.159 177 G HA2 -0.261 3.680 3.960 -0.033 0.000 0.256 177 G HA3 -0.261 3.680 3.960 -0.033 0.000 0.256 177 G C -0.037 174.952 174.900 0.147 0.000 0.977 177 G CA 0.006 45.191 45.100 0.142 0.000 0.652 177 G HN 0.191 nan 8.290 nan 0.000 0.531 178 V N 1.118 121.030 119.914 -0.003 0.000 2.406 178 V HA 0.361 4.462 4.120 -0.033 0.000 0.272 178 V C 1.621 177.621 176.094 -0.157 0.000 1.043 178 V CA 0.100 62.260 62.300 -0.232 0.000 0.915 178 V CB 1.499 33.161 31.823 -0.268 0.000 0.988 178 V HN 0.111 nan 8.190 nan 0.000 0.466 179 V N 3.675 123.480 119.914 -0.181 0.000 2.426 179 V HA 0.096 4.196 4.120 -0.033 0.000 0.242 179 V C 0.854 176.873 176.094 -0.125 0.000 1.036 179 V CA 1.480 63.713 62.300 -0.111 0.000 1.044 179 V CB 0.429 32.202 31.823 -0.082 0.000 0.688 179 V HN 0.966 nan 8.190 nan 0.000 0.462 180 S N -1.509 114.085 115.700 -0.178 0.000 2.587 180 S HA 0.617 5.067 4.470 -0.033 0.000 0.269 180 S C -1.316 173.158 174.600 -0.210 0.000 1.154 180 S CA -0.763 57.341 58.200 -0.159 0.000 0.824 180 S CB 1.726 64.862 63.200 -0.106 0.000 1.118 180 S HN 0.068 nan 8.310 nan 0.000 0.462 181 I N 1.375 121.834 120.570 -0.185 0.000 2.377 181 I HA 0.402 4.552 4.170 -0.033 0.000 0.293 181 I C -1.259 174.780 176.117 -0.130 0.000 0.987 181 I CA -0.937 60.238 61.300 -0.207 0.000 1.185 181 I CB 1.594 39.442 38.000 -0.253 0.000 1.341 181 I HN 0.448 nan 8.210 nan 0.000 0.455 182 L N 7.195 128.348 121.223 -0.117 0.000 2.283 182 L HA 0.339 4.659 4.340 -0.033 0.000 0.281 182 L C -0.453 176.400 176.870 -0.029 0.000 1.033 182 L CA -0.313 54.486 54.840 -0.067 0.000 0.848 182 L CB 0.907 42.915 42.059 -0.086 0.000 1.226 182 L HN 0.394 nan 8.230 nan 0.000 0.429 183 L N 4.121 125.348 121.223 0.006 0.000 2.315 183 L HA 0.500 4.820 4.340 -0.033 0.000 0.283 183 L C 0.571 177.469 176.870 0.047 0.000 1.089 183 L CA 0.319 55.179 54.840 0.033 0.000 0.833 183 L CB 0.746 42.845 42.059 0.067 0.000 1.170 183 L HN 0.744 nan 8.230 nan 0.000 0.442 184 T N 1.757 116.345 114.554 0.057 0.000 2.929 184 T HA 0.923 5.253 4.350 -0.033 0.000 0.284 184 T C 0.004 174.745 174.700 0.069 0.000 1.014 184 T CA -0.396 61.764 62.100 0.100 0.000 1.051 184 T CB 1.744 70.719 68.868 0.178 0.000 1.028 184 T HN 0.886 nan 8.240 nan 0.000 0.485 185 G N -0.003 108.837 108.800 0.068 0.000 2.746 185 G HA2 0.461 4.402 3.960 -0.033 0.000 0.297 185 G HA3 0.461 4.402 3.960 -0.033 0.000 0.297 185 G C 0.583 175.478 174.900 -0.008 0.000 1.426 185 G CA -0.225 44.877 45.100 0.004 0.000 0.989 185 G HN 0.902 nan 8.290 nan 0.000 0.520 186 S N 0.367 116.038 115.700 -0.049 0.000 2.374 186 S HA 0.199 4.649 4.470 -0.033 0.000 0.227 186 S C 1.955 176.519 174.600 -0.060 0.000 1.037 186 S CA 1.761 59.913 58.200 -0.081 0.000 1.024 186 S CB -0.222 62.921 63.200 -0.095 0.000 0.861 186 S HN 2.639 nan 8.310 nan 0.000 0.456 187 G N -0.031 108.724 108.800 -0.074 0.000 2.192 187 G HA2 0.374 4.315 3.960 -0.033 0.000 0.193 187 G HA3 0.374 4.315 3.960 -0.033 0.000 0.193 187 G C 1.058 175.980 174.900 0.036 0.000 0.999 187 G CA 0.206 45.272 45.100 -0.057 0.000 0.659 187 G HN 1.892 nan 8.290 nan 0.000 0.503 188 G N -0.182 108.599 108.800 -0.032 0.000 2.760 188 G HA2 0.197 4.137 3.960 -0.033 0.000 0.246 188 G HA3 0.197 4.137 3.960 -0.033 0.000 0.246 188 G C -0.848 173.968 174.900 -0.140 0.000 1.359 188 G CA 0.364 45.423 45.100 -0.068 0.000 0.861 188 G HN 0.824 nan 8.290 nan 0.000 0.541 189 P HA 0.167 nan 4.420 nan 0.000 0.235 189 P C 0.999 178.089 177.300 -0.350 0.000 1.177 189 P CA 0.888 63.734 63.100 -0.423 0.000 0.785 189 P CB 0.082 31.410 31.700 -0.619 0.000 0.885 190 F N 0.011 119.947 119.950 -0.024 0.000 2.730 190 F HA 0.368 4.876 4.527 -0.032 0.000 0.295 190 F C 2.375 178.173 175.800 -0.002 0.000 1.143 190 F CA -0.769 57.198 58.000 -0.056 0.000 1.367 190 F CB -0.155 38.756 39.000 -0.148 0.000 0.970 190 F HN -0.228 nan 8.300 nan 0.000 0.514 191 R N 1.414 121.999 120.500 0.141 0.000 2.127 191 R HA -0.146 4.175 4.340 -0.033 0.000 0.238 191 R C 1.043 177.400 176.300 0.095 0.000 1.134 191 R CA 1.725 57.924 56.100 0.165 0.000 0.975 191 R CB 0.036 30.412 30.300 0.127 0.000 0.865 191 R HN 0.388 nan 8.270 nan 0.000 0.447 192 E N -0.527 119.717 120.200 0.074 0.000 2.526 192 E HA 0.080 4.410 4.350 -0.033 0.000 0.208 192 E C -0.544 176.080 176.600 0.039 0.000 0.997 192 E CA -0.132 56.295 56.400 0.046 0.000 0.961 192 E CB 1.162 30.882 29.700 0.034 0.000 1.030 192 E HN 0.121 nan 8.360 nan 0.000 0.483 193 T N 4.964 119.556 114.554 0.064 0.000 2.817 193 T HA 0.072 4.402 4.350 -0.033 0.000 0.295 193 T C -2.176 172.521 174.700 -0.004 0.000 0.958 193 T CA -0.954 61.167 62.100 0.035 0.000 1.157 193 T CB 0.495 69.389 68.868 0.043 0.000 0.898 193 T HN 0.066 nan 8.240 nan 0.000 0.536 194 P HA 0.034 nan 4.420 nan 0.000 0.264 194 P C 1.193 178.474 177.300 -0.032 0.000 1.183 194 P CA -0.116 62.972 63.100 -0.020 0.000 0.763 194 P CB 0.735 32.425 31.700 -0.017 0.000 0.807 195 L N 1.634 122.838 121.223 -0.033 0.000 1.997 195 L HA -0.229 4.091 4.340 -0.033 0.000 0.227 195 L C 1.945 178.797 176.870 -0.031 0.000 1.087 195 L CA 1.831 56.650 54.840 -0.036 0.000 0.797 195 L CB -0.622 41.418 42.059 -0.031 0.000 0.902 195 L HN 0.418 nan 8.230 nan 0.000 0.441 196 R N 0.691 121.175 120.500 -0.026 0.000 4.559 196 R HA -0.025 4.296 4.340 -0.033 0.000 0.177 196 R C -0.160 176.122 176.300 -0.031 0.000 1.875 196 R CA 0.529 56.615 56.100 -0.023 0.000 1.509 196 R CB -0.652 29.637 30.300 -0.018 0.000 1.395 196 R HN 0.302 nan 8.270 nan 0.000 0.830 197 D N -0.105 120.269 120.400 -0.044 0.000 2.440 197 D HA -0.029 4.591 4.640 -0.033 0.000 0.481 197 D C 0.915 177.147 176.300 -0.113 0.000 1.095 197 D CA 0.114 54.073 54.000 -0.068 0.000 1.044 197 D CB 0.248 41.007 40.800 -0.069 0.000 1.513 197 D HN 0.278 nan 8.370 nan 0.000 0.416 198 L N 1.171 122.347 121.223 -0.079 0.000 2.109 198 L HA 0.040 4.361 4.340 -0.033 0.000 0.207 198 L C 2.709 179.611 176.870 0.054 0.000 1.086 198 L CA 1.322 56.126 54.840 -0.060 0.000 0.760 198 L CB -0.242 41.867 42.059 0.084 0.000 0.910 198 L HN -0.038 nan 8.230 nan 0.000 0.437 199 A N 0.059 122.902 122.820 0.038 0.000 1.978 199 A HA -0.241 4.059 4.320 -0.033 0.000 0.220 199 A C 2.385 180.004 177.584 0.058 0.000 1.170 199 A CA 2.308 54.377 52.037 0.055 0.000 0.636 199 A CB -0.847 18.165 19.000 0.020 0.000 0.810 199 A HN 0.505 nan 8.150 nan 0.000 0.448 200 T N -2.949 111.606 114.554 0.000 0.000 3.081 200 T HA 0.203 4.534 4.350 -0.033 0.000 0.255 200 T C 0.816 175.494 174.700 -0.038 0.000 1.113 200 T CA -0.070 62.023 62.100 -0.011 0.000 1.082 200 T CB -0.434 68.414 68.868 -0.033 0.000 0.939 200 T HN 0.187 nan 8.240 nan 0.000 0.506 201 M N 3.923 123.445 119.600 -0.130 0.000 2.248 201 M HA 0.235 4.696 4.480 -0.033 0.000 0.345 201 M C 0.821 177.140 176.300 0.033 0.000 1.243 201 M CA 0.276 55.406 55.300 -0.284 0.000 1.090 201 M CB 0.243 32.234 32.600 -1.014 0.000 1.683 201 M HN 0.441 nan 8.290 nan 0.000 0.450 202 T N 0.228 114.818 114.554 0.060 0.000 2.948 202 T HA 0.508 4.838 4.350 -0.033 0.000 0.285 202 T C -2.209 172.601 174.700 0.183 0.000 1.019 202 T CA -1.809 60.355 62.100 0.107 0.000 1.013 202 T CB 1.848 70.725 68.868 0.015 0.000 1.117 202 T HN 0.294 nan 8.240 nan 0.000 0.533 203 P HA -0.025 nan 4.420 nan 0.000 0.216 203 P C 1.166 178.508 177.300 0.070 0.000 1.153 203 P CA 0.860 63.902 63.100 -0.097 0.000 0.848 203 P CB 0.013 31.493 31.700 -0.366 0.000 0.787 204 D N -0.803 119.610 120.400 0.022 0.000 2.221 204 D HA -0.168 4.452 4.640 -0.033 0.000 0.204 204 D C 1.922 178.269 176.300 0.079 0.000 0.982 204 D CA 1.085 55.107 54.000 0.037 0.000 0.857 204 D CB -0.185 40.622 40.800 0.013 0.000 0.934 204 D HN 0.354 nan 8.370 nan 0.000 0.475 205 Q N -0.188 119.696 119.800 0.139 0.000 2.172 205 Q HA 0.044 4.364 4.340 -0.033 0.000 0.200 205 Q C 1.925 178.067 176.000 0.237 0.000 0.964 205 Q CA 0.993 56.921 55.803 0.209 0.000 0.855 205 Q CB 0.137 29.025 28.738 0.250 0.000 0.918 205 Q HN 0.156 nan 8.270 nan 0.000 0.444 206 A N -0.107 122.885 122.820 0.287 0.000 2.178 206 A HA 0.102 4.403 4.320 -0.033 0.000 0.211 206 A C 0.679 178.265 177.584 0.004 0.000 1.157 206 A CA -0.126 51.946 52.037 0.058 0.000 0.780 206 A CB -0.317 18.863 19.000 0.301 0.000 0.828 206 A HN 0.450 nan 8.150 nan 0.000 0.476 217 K N 1.604 122.039 120.400 0.058 0.000 2.186 217 K HA 0.168 4.468 4.320 -0.033 0.000 0.202 217 K C 2.257 178.898 176.600 0.068 0.000 1.052 217 K CA 1.460 57.793 56.287 0.077 0.000 0.965 217 K CB 0.145 32.681 32.500 0.060 0.000 0.746 217 K HN 0.457 nan 8.250 nan 0.000 0.457 218 I N -0.219 120.376 120.570 0.041 0.000 2.226 218 I HA -0.230 3.920 4.170 -0.033 0.000 0.245 218 I C 2.015 178.148 176.117 0.027 0.000 1.100 218 I CA 1.216 62.531 61.300 0.025 0.000 1.374 218 I CB -0.948 37.054 38.000 0.004 0.000 1.057 218 I HN -0.120 nan 8.210 nan 0.000 0.413 219 S N 1.852 117.569 115.700 0.028 0.000 2.372 219 S HA -0.162 4.288 4.470 -0.033 0.000 0.227 219 S C 2.133 176.759 174.600 0.043 0.000 1.044 219 S CA 1.801 60.010 58.200 0.014 0.000 1.050 219 S CB -1.005 62.209 63.200 0.023 0.000 0.901 219 S HN 0.392 nan 8.310 nan 0.000 0.447 220 V N 2.709 122.692 119.914 0.115 0.000 2.295 220 V HA -0.179 3.921 4.120 -0.033 0.000 0.246 220 V C 2.206 178.383 176.094 0.139 0.000 1.049 220 V CA 1.913 64.321 62.300 0.181 0.000 1.024 220 V CB -0.759 31.210 31.823 0.242 0.000 0.648 220 V HN 0.392 nan 8.190 nan 0.000 0.447 221 D N -0.414 120.038 120.400 0.086 0.000 2.178 221 D HA -0.141 4.480 4.640 -0.033 0.000 0.201 221 D C 2.376 178.704 176.300 0.047 0.000 0.980 221 D CA 1.676 55.712 54.000 0.059 0.000 0.842 221 D CB -0.112 40.710 40.800 0.037 0.000 0.948 221 D HN 0.430 nan 8.370 nan 0.000 0.472 222 S N -0.172 115.544 115.700 0.027 0.000 2.387 222 S HA -0.048 4.403 4.470 -0.033 0.000 0.226 222 S C 1.982 176.595 174.600 0.023 0.000 1.026 222 S CA 1.137 59.332 58.200 -0.008 0.000 0.972 222 S CB 0.047 63.222 63.200 -0.042 0.000 0.814 222 S HN 0.244 nan 8.310 nan 0.000 0.477 223 A N 0.761 123.616 122.820 0.058 0.000 1.898 223 A HA -0.041 4.259 4.320 -0.033 0.000 0.216 223 A C 2.398 180.255 177.584 0.454 0.000 1.181 223 A CA 2.125 54.238 52.037 0.126 0.000 0.620 223 A CB -1.311 17.702 19.000 0.021 0.000 0.819 223 A HN 0.725 nan 8.150 nan 0.000 0.442 224 T N -5.303 109.485 114.554 0.390 0.000 3.067 224 T HA 0.206 4.536 4.350 -0.033 0.000 0.257 224 T C 0.887 175.758 174.700 0.285 0.000 1.105 224 T CA 0.869 63.177 62.100 0.346 0.000 1.104 224 T CB -0.300 68.622 68.868 0.090 0.000 0.925 224 T HN 0.429 nan 8.240 nan 0.000 0.498 225 M N -1.196 118.479 119.600 0.126 0.000 2.921 225 M HA -0.183 4.278 4.480 -0.033 0.000 0.206 225 M C 0.937 177.235 176.300 -0.004 0.000 0.574 225 M CA 0.684 55.960 55.300 -0.040 0.000 0.746 225 M CB -1.531 30.893 32.600 -0.293 0.000 2.693 225 M HN 0.454 nan 8.290 nan 0.000 0.439 226 M N 0.711 120.327 119.600 0.028 0.000 2.319 226 M HA -0.042 4.418 4.480 -0.033 0.000 0.265 226 M C 1.198 177.510 176.300 0.019 0.000 1.068 226 M CA 2.593 57.904 55.300 0.017 0.000 1.118 226 M CB -0.313 32.296 32.600 0.016 0.000 1.395 226 M HN 0.408 nan 8.290 nan 0.000 0.435 227 N N 0.184 118.892 118.700 0.014 0.000 2.120 227 N HA -0.191 4.529 4.740 -0.033 0.000 0.188 227 N C 1.584 177.102 175.510 0.014 0.000 1.024 227 N CA 1.492 54.549 53.050 0.012 0.000 0.852 227 N CB -0.115 38.371 38.487 -0.002 0.000 1.003 227 N HN 0.191 nan 8.380 nan 0.000 0.424 228 K N -0.080 120.318 120.400 -0.003 0.000 2.062 228 K HA 0.155 4.455 4.320 -0.033 0.000 0.205 228 K C 1.875 178.517 176.600 0.070 0.000 1.051 228 K CA 1.259 57.554 56.287 0.013 0.000 0.941 228 K CB -1.055 31.427 32.500 -0.030 0.000 0.719 228 K HN 0.286 nan 8.250 nan 0.000 0.440 229 G N 0.515 109.340 108.800 0.042 0.000 2.450 229 G HA2 -0.204 3.736 3.960 -0.033 0.000 0.220 229 G HA3 -0.204 3.736 3.960 -0.033 0.000 0.220 229 G C 1.467 176.449 174.900 0.136 0.000 1.130 229 G CA 0.862 45.995 45.100 0.053 0.000 0.760 229 G HN 0.262 nan 8.290 nan 0.000 0.557 230 L N -0.105 121.183 121.223 0.108 0.000 2.072 230 L HA 0.016 4.336 4.340 -0.033 0.000 0.205 230 L C 2.808 179.778 176.870 0.166 0.000 1.079 230 L CA 1.026 55.941 54.840 0.126 0.000 0.752 230 L CB -0.436 41.673 42.059 0.082 0.000 0.906 230 L HN 0.263 nan 8.230 nan 0.000 0.436 231 E N -0.677 119.620 120.200 0.162 0.000 2.265 231 E HA -0.259 4.071 4.350 -0.033 0.000 0.196 231 E C 1.907 178.665 176.600 0.263 0.000 0.996 231 E CA 1.110 57.653 56.400 0.238 0.000 0.832 231 E CB -0.124 29.627 29.700 0.085 0.000 0.756 231 E HN 0.471 nan 8.360 nan 0.000 0.491 232 Y N 1.186 121.526 120.300 0.066 0.000 2.163 232 Y HA -0.185 4.347 4.550 -0.031 0.000 0.288 232 Y C 1.934 177.763 175.900 -0.118 0.000 1.136 232 Y CA 1.400 59.489 58.100 -0.018 0.000 1.147 232 Y CB -0.045 38.382 38.460 -0.055 0.000 0.987 232 Y HN -0.084 nan 8.280 nan 0.000 0.509 233 I N 0.327 120.954 120.570 0.096 0.000 2.179 233 I HA -0.290 3.860 4.170 -0.033 0.000 0.242 233 I C 2.180 178.365 176.117 0.112 0.000 1.088 233 I CA 1.841 63.185 61.300 0.074 0.000 1.357 233 I CB -0.419 37.803 38.000 0.370 0.000 1.051 233 I HN 0.272 nan 8.210 nan 0.000 0.409 234 E N 1.008 121.276 120.200 0.112 0.000 2.085 234 E HA -0.248 4.082 4.350 -0.033 0.000 0.194 234 E C 2.305 178.807 176.600 -0.164 0.000 0.994 234 E CA 1.480 57.881 56.400 0.003 0.000 0.801 234 E CB -0.285 29.386 29.700 -0.048 0.000 0.743 234 E HN 0.529 nan 8.360 nan 0.000 0.453 235 A N 1.708 124.452 122.820 -0.127 0.000 1.851 235 A HA -0.229 4.071 4.320 -0.033 0.000 0.216 235 A C 2.056 179.589 177.584 -0.085 0.000 1.195 235 A CA 1.474 53.496 52.037 -0.025 0.000 0.622 235 A CB -0.479 18.611 19.000 0.150 0.000 0.831 235 A HN 0.060 nan 8.150 nan 0.000 0.444 236 R N -1.590 118.706 120.500 -0.340 0.000 2.154 236 R HA -0.241 4.079 4.340 -0.033 0.000 0.248 236 R C 1.967 178.122 176.300 -0.242 0.000 1.155 236 R CA 1.815 57.653 56.100 -0.436 0.000 0.979 236 R CB -0.524 29.157 30.300 -1.032 0.000 0.869 236 R HN 0.818 nan 8.270 nan 0.000 0.452 237 W N -0.053 121.214 121.300 -0.055 0.000 2.480 237 W HA -0.039 4.600 4.660 -0.036 0.000 0.299 237 W C 2.099 178.526 176.519 -0.155 0.000 1.187 237 W CA -0.324 57.009 57.345 -0.020 0.000 1.347 237 W CB -0.509 28.944 29.460 -0.012 0.000 1.121 237 W HN -0.008 nan 8.180 nan 0.000 0.533 238 L N -0.644 120.505 121.223 -0.124 0.000 2.046 238 L HA -0.120 4.200 4.340 -0.033 0.000 0.208 238 L C 1.300 177.829 176.870 -0.568 0.000 1.077 238 L CA 1.957 56.499 54.840 -0.497 0.000 0.747 238 L CB -0.803 40.668 42.059 -0.980 0.000 0.896 238 L HN -0.031 nan 8.230 nan 0.000 0.432 239 F N -1.475 118.490 119.950 0.025 0.000 2.654 239 F HA 0.272 4.777 4.527 -0.037 0.000 0.303 239 F C 0.886 176.695 175.800 0.016 0.000 1.099 239 F CA -0.319 57.699 58.000 0.031 0.000 1.270 239 F CB -0.467 38.529 39.000 -0.007 0.000 1.024 239 F HN 0.096 nan 8.300 nan 0.000 0.548 240 N N 1.893 120.663 118.700 0.118 0.000 2.667 240 N HA -0.221 4.500 4.740 -0.033 0.000 0.263 240 N C -0.746 174.782 175.510 0.031 0.000 1.038 240 N CA 0.613 53.702 53.050 0.066 0.000 0.749 240 N CB -0.667 37.887 38.487 0.112 0.000 0.892 240 N HN 0.396 nan 8.380 nan 0.000 0.546 241 A N 0.652 123.454 122.820 -0.030 0.000 2.350 241 A HA 0.729 5.030 4.320 -0.033 0.000 0.324 241 A C 0.468 177.974 177.584 -0.129 0.000 1.118 241 A CA 0.030 52.025 52.037 -0.069 0.000 0.783 241 A CB 1.145 20.098 19.000 -0.078 0.000 1.236 241 A HN 0.871 nan 8.150 nan 0.000 0.457 242 S N 1.077 116.725 115.700 -0.086 0.000 2.693 242 S HA 0.562 5.012 4.470 -0.033 0.000 0.276 242 S C 1.282 175.840 174.600 -0.070 0.000 1.192 242 S CA 0.026 58.189 58.200 -0.061 0.000 0.994 242 S CB 1.242 64.429 63.200 -0.022 0.000 1.012 242 S HN 1.774 nan 8.310 nan 0.000 0.550 243 A N 1.325 124.141 122.820 -0.007 0.000 1.978 243 A HA -0.051 4.249 4.320 -0.033 0.000 0.220 243 A C 2.269 179.882 177.584 0.048 0.000 1.170 243 A CA 1.965 54.038 52.037 0.060 0.000 0.636 243 A CB -1.509 17.557 19.000 0.110 0.000 0.810 243 A HN 1.415 nan 8.150 nan 0.000 0.448 244 S N -1.397 114.314 115.700 0.019 0.000 2.603 244 S HA 0.036 4.487 4.470 -0.033 0.000 0.220 244 S C 1.216 175.807 174.600 -0.013 0.000 0.967 244 S CA 0.704 58.910 58.200 0.010 0.000 0.920 244 S CB -0.083 63.121 63.200 0.007 0.000 0.773 244 S HN 0.685 nan 8.310 nan 0.000 0.529 245 Q N -0.065 119.714 119.800 -0.034 0.000 2.194 245 Q HA 0.378 4.699 4.340 -0.033 0.000 0.214 245 Q C -0.636 175.317 176.000 -0.078 0.000 0.838 245 Q CA -0.062 55.704 55.803 -0.063 0.000 0.972 245 Q CB 0.471 29.165 28.738 -0.074 0.000 1.131 245 Q HN 0.452 nan 8.270 nan 0.000 0.498 246 M N 0.719 120.291 119.600 -0.047 0.000 2.436 246 M HA 0.430 4.890 4.480 -0.033 0.000 0.331 246 M C -0.821 175.506 176.300 0.045 0.000 1.135 246 M CA -0.173 55.110 55.300 -0.029 0.000 0.987 246 M CB 1.775 34.342 32.600 -0.055 0.000 1.687 246 M HN -0.052 nan 8.290 nan 0.000 0.445 247 E N 1.172 121.395 120.200 0.038 0.000 2.290 247 E HA 0.580 4.910 4.350 -0.033 0.000 0.274 247 E C -1.471 175.170 176.600 0.069 0.000 0.889 247 E CA -0.660 55.767 56.400 0.046 0.000 0.760 247 E CB 3.087 32.783 29.700 -0.007 0.000 1.206 247 E HN 0.337 nan 8.360 nan 0.000 0.419 248 V N 4.072 124.038 119.914 0.086 0.000 2.459 248 V HA 0.515 4.615 4.120 -0.033 0.000 0.295 248 V C -0.359 175.766 176.094 0.051 0.000 1.029 248 V CA -0.659 61.691 62.300 0.083 0.000 0.874 248 V CB 1.510 33.393 31.823 0.100 0.000 0.985 248 V HN 0.545 nan 8.190 nan 0.000 0.438 249 L N 4.837 126.094 121.223 0.055 0.000 2.445 249 L HA 0.583 4.904 4.340 -0.033 0.000 0.262 249 L C -1.167 175.772 176.870 0.115 0.000 0.974 249 L CA -0.685 54.202 54.840 0.079 0.000 0.822 249 L CB 2.202 44.305 42.059 0.073 0.000 1.339 249 L HN 0.448 nan 8.230 nan 0.000 0.409 250 I N 3.524 124.171 120.570 0.129 0.000 2.371 250 I HA 0.221 4.372 4.170 -0.033 0.000 0.290 250 I C -0.104 176.154 176.117 0.236 0.000 1.028 250 I CA -0.000 61.372 61.300 0.121 0.000 1.345 250 I CB 0.752 38.803 38.000 0.086 0.000 1.407 250 I HN 0.566 nan 8.210 nan 0.000 0.501 251 H N 7.927 127.032 119.070 0.058 0.000 3.108 251 H HA 0.247 4.783 4.556 -0.033 0.000 0.301 251 H C -2.283 173.009 175.328 -0.060 0.000 1.139 251 H CA -1.556 54.484 56.048 -0.013 0.000 1.552 251 H CB 2.262 32.099 29.762 0.124 0.000 1.663 251 H HN 0.250 nan 8.280 nan 0.000 0.517 252 P HA -0.190 nan 4.420 nan 0.000 0.215 252 P C 1.100 178.184 177.300 -0.360 0.000 1.157 252 P CA 1.291 64.234 63.100 -0.262 0.000 0.874 252 P CB 0.437 32.035 31.700 -0.170 0.000 0.790 253 Q N -1.073 118.397 119.800 -0.551 0.000 2.230 253 Q HA 0.042 4.362 4.340 -0.033 0.000 0.202 253 Q C 0.848 176.622 176.000 -0.377 0.000 0.963 253 Q CA 0.813 56.376 55.803 -0.400 0.000 0.866 253 Q CB -0.868 27.690 28.738 -0.301 0.000 0.931 253 Q HN 0.008 nan 8.270 nan 0.000 0.452 254 S N -1.135 114.189 115.700 -0.626 0.000 3.682 254 S HA -0.140 4.311 4.470 -0.033 0.000 0.354 254 S C 0.797 175.453 174.600 0.092 0.000 1.034 254 S CA 0.453 58.553 58.200 -0.167 0.000 1.084 254 S CB -1.666 61.488 63.200 -0.076 0.000 0.903 254 S HN 0.263 nan 8.310 nan 0.000 0.470 255 V N -0.172 119.850 119.914 0.180 0.000 2.599 255 V HA 0.133 4.233 4.120 -0.033 0.000 0.245 255 V C 1.127 177.255 176.094 0.058 0.000 1.046 255 V CA 1.106 63.475 62.300 0.116 0.000 1.065 255 V CB -0.033 31.847 31.823 0.094 0.000 0.703 255 V HN 0.628 nan 8.190 nan 0.000 0.464 256 I N 0.519 121.253 120.570 0.273 0.000 2.352 256 I HA 0.168 4.318 4.170 -0.033 0.000 0.290 256 I C 1.258 177.526 176.117 0.252 0.000 1.036 256 I CA -0.229 61.143 61.300 0.120 0.000 1.336 256 I CB 1.016 39.044 38.000 0.048 0.000 1.407 256 I HN 0.251 nan 8.210 nan 0.000 0.497 257 H N 3.321 122.452 119.070 0.101 0.000 2.482 257 H HA 0.285 4.821 4.556 -0.034 0.000 0.286 257 H C 0.223 175.577 175.328 0.043 0.000 1.017 257 H CA -0.020 56.065 56.048 0.063 0.000 1.322 257 H CB 0.496 30.277 29.762 0.032 0.000 1.426 257 H HN 0.548 nan 8.280 nan 0.000 0.546 258 S N -1.081 114.711 115.700 0.155 0.000 2.752 258 S HA 0.342 4.792 4.470 -0.033 0.000 0.279 258 S C -1.185 173.428 174.600 0.021 0.000 0.949 258 S CA -0.790 57.452 58.200 0.070 0.000 0.916 258 S CB 0.787 64.016 63.200 0.049 0.000 1.157 258 S HN 0.100 nan 8.310 nan 0.000 0.459 259 M N 1.459 121.042 119.600 -0.027 0.000 2.691 259 M HA 0.778 5.238 4.480 -0.033 0.000 0.293 259 M C -1.366 174.871 176.300 -0.106 0.000 1.259 259 M CA -0.985 54.282 55.300 -0.056 0.000 0.827 259 M CB 2.025 34.578 32.600 -0.079 0.000 1.753 259 M HN 0.351 nan 8.290 nan 0.000 0.465 260 V N 0.936 120.782 119.914 -0.113 0.000 2.686 260 V HA 0.513 4.613 4.120 -0.033 0.000 0.306 260 V C -0.783 175.165 176.094 -0.244 0.000 1.065 260 V CA -0.710 61.451 62.300 -0.232 0.000 0.894 260 V CB 2.213 33.852 31.823 -0.306 0.000 1.004 260 V HN 0.753 nan 8.190 nan 0.000 0.424 261 R N 2.727 123.043 120.500 -0.305 0.000 2.346 261 R HA 0.588 4.909 4.340 -0.033 0.000 0.311 261 R C -1.671 174.423 176.300 -0.345 0.000 0.983 261 R CA -0.375 55.599 56.100 -0.210 0.000 0.880 261 R CB 1.109 31.326 30.300 -0.139 0.000 1.100 261 R HN 0.680 nan 8.270 nan 0.000 0.453 262 Y N 1.317 121.584 120.300 -0.054 0.000 2.528 262 Y HA 0.125 4.654 4.550 -0.035 0.000 0.335 262 Y C 1.459 177.337 175.900 -0.037 0.000 1.093 262 Y CA -0.491 57.583 58.100 -0.044 0.000 1.134 262 Y CB 1.832 40.267 38.460 -0.041 0.000 1.253 262 Y HN 0.575 nan 8.280 nan 0.000 0.478 263 Q N 0.435 120.321 119.800 0.143 0.000 2.152 263 Q HA -0.231 4.089 4.340 -0.033 0.000 0.206 263 Q C 0.796 176.827 176.000 0.052 0.000 0.985 263 Q CA 2.010 57.854 55.803 0.068 0.000 0.863 263 Q CB -0.153 28.620 28.738 0.057 0.000 0.904 263 Q HN 0.801 nan 8.270 nan 0.000 0.422 264 D N -1.957 118.480 120.400 0.062 0.000 2.349 264 D HA 0.055 4.676 4.640 -0.033 0.000 0.224 264 D C 1.098 177.411 176.300 0.022 0.000 1.029 264 D CA 0.846 54.861 54.000 0.026 0.000 0.879 264 D CB 0.232 41.034 40.800 0.003 0.000 0.906 264 D HN 0.295 nan 8.370 nan 0.000 0.528 265 G N -0.677 108.148 108.800 0.041 0.000 2.254 265 G HA2 -0.271 3.669 3.960 -0.033 0.000 0.225 265 G HA3 -0.271 3.669 3.960 -0.033 0.000 0.225 265 G C 0.506 175.427 174.900 0.035 0.000 1.003 265 G CA 0.043 45.157 45.100 0.024 0.000 0.622 265 G HN 0.391 nan 8.290 nan 0.000 0.507 266 S N 0.029 115.759 115.700 0.050 0.000 2.560 266 S HA 0.460 4.910 4.470 -0.033 0.000 0.284 266 S C 0.334 175.013 174.600 0.131 0.000 1.327 266 S CA 0.299 58.528 58.200 0.049 0.000 1.055 266 S CB 1.744 64.934 63.200 -0.016 0.000 0.868 266 S HN 0.868 nan 8.310 nan 0.000 0.506 267 V N 4.928 124.887 119.914 0.075 0.000 2.487 267 V HA 0.422 4.523 4.120 -0.033 0.000 0.298 267 V C -0.333 175.806 176.094 0.074 0.000 1.028 267 V CA -0.621 61.722 62.300 0.073 0.000 0.860 267 V CB 1.382 33.190 31.823 -0.025 0.000 0.991 267 V HN 0.678 nan 8.190 nan 0.000 0.427 268 L N 4.345 125.649 121.223 0.135 0.000 2.307 268 L HA 0.904 5.225 4.340 -0.033 0.000 0.284 268 L C 0.178 177.075 176.870 0.044 0.000 1.023 268 L CA -0.358 54.541 54.840 0.098 0.000 0.810 268 L CB 1.736 43.901 42.059 0.176 0.000 1.231 268 L HN 0.773 nan 8.230 nan 0.000 0.423 269 A N 3.269 126.104 122.820 0.024 0.000 2.469 269 A HA 0.670 4.971 4.320 -0.033 0.000 0.299 269 A C -1.324 176.274 177.584 0.024 0.000 1.098 269 A CA -0.549 51.495 52.037 0.013 0.000 0.737 269 A CB 2.321 21.318 19.000 -0.006 0.000 1.312 269 A HN 0.604 nan 8.150 nan 0.000 0.414 270 Q N 1.126 120.938 119.800 0.019 0.000 2.333 270 Q HA 0.680 5.000 4.340 -0.033 0.000 0.267 270 Q C -1.721 174.218 176.000 -0.101 0.000 1.012 270 Q CA -0.344 55.463 55.803 0.006 0.000 0.824 270 Q CB 1.332 30.095 28.738 0.042 0.000 1.290 270 Q HN 0.733 nan 8.270 nan 0.000 0.449 271 L N 1.013 122.159 121.223 -0.129 0.000 2.283 271 L HA 1.007 5.327 4.340 -0.033 0.000 0.259 271 L C 0.231 176.917 176.870 -0.307 0.000 1.027 271 L CA -1.076 53.592 54.840 -0.286 0.000 0.828 271 L CB 2.287 44.329 42.059 -0.028 0.000 1.380 271 L HN 0.807 nan 8.230 nan 0.000 0.425 272 G N -0.403 108.176 108.800 -0.367 0.000 2.336 272 G HA2 0.164 4.105 3.960 -0.033 0.000 0.300 272 G HA3 0.164 4.105 3.960 -0.033 0.000 0.300 272 G C -1.641 173.266 174.900 0.011 0.000 1.375 272 G CA -0.818 44.215 45.100 -0.111 0.000 0.885 272 G HN 0.371 nan 8.290 nan 0.000 0.599 273 E N 0.542 120.772 120.200 0.049 0.000 2.422 273 E HA 0.160 4.490 4.350 -0.033 0.000 0.260 273 E C -1.200 175.478 176.600 0.130 0.000 1.108 273 E CA -0.918 55.517 56.400 0.058 0.000 0.943 273 E CB 1.125 30.842 29.700 0.028 0.000 0.961 273 E HN 0.303 nan 8.360 nan 0.000 0.443 274 P HA -0.084 nan 4.420 nan 0.000 0.234 274 P C 0.211 177.508 177.300 -0.005 0.000 1.167 274 P CA 0.292 63.404 63.100 0.020 0.000 0.763 274 P CB 0.260 31.956 31.700 -0.007 0.000 0.835 275 D N 0.554 120.966 120.400 0.020 0.000 2.533 275 D HA -0.055 4.565 4.640 -0.033 0.000 0.236 275 D C 1.281 177.587 176.300 0.010 0.000 1.137 275 D CA 0.281 54.290 54.000 0.015 0.000 0.867 275 D CB 0.646 41.464 40.800 0.030 0.000 1.170 275 D HN -0.140 nan 8.370 nan 0.000 0.474 276 M N 3.703 123.301 119.600 -0.004 0.000 2.619 276 M HA -0.023 4.438 4.480 -0.033 0.000 0.251 276 M C 1.690 177.995 176.300 0.008 0.000 1.106 276 M CA 0.642 55.936 55.300 -0.010 0.000 1.086 276 M CB -0.349 32.237 32.600 -0.023 0.000 1.465 276 M HN 0.388 nan 8.290 nan 0.000 0.506 277 R N -1.005 119.508 120.500 0.022 0.000 2.235 277 R HA -0.043 4.277 4.340 -0.033 0.000 0.213 277 R C 1.958 178.291 176.300 0.056 0.000 1.059 277 R CA 1.185 57.303 56.100 0.031 0.000 0.997 277 R CB -0.236 30.090 30.300 0.042 0.000 0.884 277 R HN 0.301 nan 8.270 nan 0.000 0.462 278 T N 1.367 115.963 114.554 0.070 0.000 2.732 278 T HA -0.044 4.286 4.350 -0.033 0.000 0.261 278 T C -1.047 173.730 174.700 0.130 0.000 1.040 278 T CA 1.066 63.230 62.100 0.106 0.000 1.145 278 T CB -0.689 68.248 68.868 0.115 0.000 0.866 278 T HN 0.254 nan 8.240 nan 0.000 0.427 279 P HA 0.165 nan 4.420 nan 0.000 0.227 279 P C 1.393 178.754 177.300 0.100 0.000 1.161 279 P CA 0.762 63.916 63.100 0.091 0.000 0.788 279 P CB -0.097 31.617 31.700 0.025 0.000 0.822 280 I N 0.069 120.672 120.570 0.055 0.000 2.333 280 I HA -0.113 4.037 4.170 -0.033 0.000 0.246 280 I C 2.540 178.669 176.117 0.019 0.000 1.106 280 I CA 1.083 62.392 61.300 0.015 0.000 1.411 280 I CB -0.527 37.459 38.000 -0.024 0.000 1.082 280 I HN -0.109 nan 8.210 nan 0.000 0.420 281 A N 0.059 122.912 122.820 0.054 0.000 1.930 281 A HA -0.260 4.040 4.320 -0.033 0.000 0.217 281 A C 2.315 179.974 177.584 0.125 0.000 1.175 281 A CA 1.493 53.567 52.037 0.061 0.000 0.627 281 A CB -0.961 18.098 19.000 0.097 0.000 0.815 281 A HN 0.533 nan 8.150 nan 0.000 0.443 282 H N 1.162 120.292 119.070 0.100 0.000 2.319 282 H HA -0.166 4.372 4.556 -0.029 0.000 0.299 282 H C 2.149 177.581 175.328 0.174 0.000 1.092 282 H CA 2.684 58.824 56.048 0.154 0.000 1.302 282 H CB -0.501 29.351 29.762 0.150 0.000 1.373 282 H HN 0.527 nan 8.280 nan 0.000 0.497 283 T N -1.563 113.012 114.554 0.034 0.000 2.904 283 T HA -0.071 4.259 4.350 -0.033 0.000 0.267 283 T C 2.394 177.104 174.700 0.017 0.000 1.059 283 T CA 1.322 63.380 62.100 -0.069 0.000 1.137 283 T CB -0.425 68.411 68.868 -0.053 0.000 0.879 283 T HN 0.260 nan 8.240 nan 0.000 0.467 284 M N 1.085 120.713 119.600 0.047 0.000 2.175 284 M HA 0.192 4.653 4.480 -0.033 0.000 0.264 284 M C 2.687 179.215 176.300 0.381 0.000 1.063 284 M CA 1.624 57.004 55.300 0.133 0.000 1.119 284 M CB -0.243 32.256 32.600 -0.169 0.000 1.377 284 M HN 0.480 nan 8.290 nan 0.000 0.415 285 A N -1.239 121.761 122.820 0.300 0.000 2.195 285 A HA -0.010 4.291 4.320 -0.033 0.000 0.210 285 A C 0.375 178.049 177.584 0.151 0.000 1.165 285 A CA -0.489 51.699 52.037 0.253 0.000 0.806 285 A CB -0.541 18.580 19.000 0.201 0.000 0.847 285 A HN 0.610 nan 8.150 nan 0.000 0.482 286 W N 2.519 123.772 121.300 -0.079 0.000 2.391 286 W HA 0.113 4.781 4.660 0.012 0.000 0.339 286 W C -1.509 175.000 176.519 -0.015 0.000 1.252 286 W CA -0.294 56.994 57.345 -0.095 0.000 1.304 286 W CB 0.760 30.128 29.460 -0.154 0.000 1.179 286 W HN 0.126 nan 8.180 nan 0.000 0.567 287 P HA -0.007 nan 4.420 nan 0.000 0.255 287 P C -0.541 176.577 177.300 -0.304 0.000 1.357 287 P CA 0.573 63.120 63.100 -0.922 0.000 0.839 287 P CB 0.058 31.145 31.700 -1.021 0.000 1.356 288 N N 0.751 119.364 118.700 -0.144 0.000 2.681 288 N HA 0.387 5.107 4.740 -0.033 0.000 0.311 288 N C 0.380 175.897 175.510 0.012 0.000 1.303 288 N CA -0.483 52.527 53.050 -0.067 0.000 0.926 288 N CB 1.048 39.477 38.487 -0.098 0.000 1.136 288 N HN -0.075 nan 8.380 nan 0.000 0.592 289 R N -0.084 120.431 120.500 0.026 0.000 2.867 289 R HA 0.687 5.007 4.340 -0.033 0.000 0.268 289 R C -0.700 175.653 176.300 0.087 0.000 1.014 289 R CA -0.751 55.398 56.100 0.083 0.000 0.946 289 R CB 1.587 31.947 30.300 0.100 0.000 1.208 289 R HN 0.497 nan 8.270 nan 0.000 0.477 290 V N -1.764 118.236 119.914 0.143 0.000 3.202 290 V HA 0.556 4.657 4.120 -0.033 0.000 0.306 290 V C -0.698 175.497 176.094 0.169 0.000 1.283 290 V CA -1.367 61.045 62.300 0.187 0.000 1.065 290 V CB 2.200 34.212 31.823 0.314 0.000 1.079 290 V HN 0.689 nan 8.190 nan 0.000 0.448 291 N N 1.054 119.857 118.700 0.172 0.000 2.472 291 N HA 0.491 5.211 4.740 -0.033 0.000 0.277 291 N C 0.856 176.450 175.510 0.139 0.000 1.081 291 N CA 0.206 53.335 53.050 0.131 0.000 0.973 291 N CB 1.573 40.122 38.487 0.103 0.000 1.105 291 N HN 0.932 nan 8.380 nan 0.000 0.470 292 S N 0.888 116.656 115.700 0.114 0.000 2.511 292 S HA 0.230 4.680 4.470 -0.033 0.000 0.214 292 S C 1.476 176.135 174.600 0.099 0.000 0.997 292 S CA 0.189 58.454 58.200 0.108 0.000 0.908 292 S CB 0.111 63.368 63.200 0.096 0.000 0.803 292 S HN 0.829 nan 8.310 nan 0.000 0.504 293 G N 0.769 109.610 108.800 0.069 0.000 2.176 293 G HA2 -0.235 3.705 3.960 -0.033 0.000 0.253 293 G HA3 -0.235 3.705 3.960 -0.033 0.000 0.253 293 G C 0.068 174.992 174.900 0.040 0.000 0.979 293 G CA 0.065 45.186 45.100 0.034 0.000 0.641 293 G HN 0.661 nan 8.290 nan 0.000 0.530 294 V N 1.366 121.311 119.914 0.052 0.000 2.775 294 V HA 0.347 4.447 4.120 -0.033 0.000 0.299 294 V C 1.188 177.304 176.094 0.037 0.000 1.062 294 V CA 0.124 62.452 62.300 0.046 0.000 1.063 294 V CB 1.620 33.477 31.823 0.057 0.000 0.994 294 V HN 0.521 nan 8.190 nan 0.000 0.483 295 K N 5.467 125.883 120.400 0.028 0.000 2.412 295 K HA 0.179 4.480 4.320 -0.033 0.000 0.281 295 K C -2.441 174.173 176.600 0.022 0.000 1.027 295 K CA -1.081 55.218 56.287 0.020 0.000 0.989 295 K CB 0.545 33.051 32.500 0.010 0.000 0.935 295 K HN 0.380 nan 8.250 nan 0.000 0.475 296 P HA -0.041 nan 4.420 nan 0.000 0.267 296 P C -0.503 176.806 177.300 0.014 0.000 1.209 296 P CA -0.144 62.979 63.100 0.038 0.000 0.763 296 P CB 0.466 32.196 31.700 0.050 0.000 0.816 297 L N 3.715 124.934 121.223 -0.008 0.000 2.628 297 L HA -0.037 4.283 4.340 -0.033 0.000 0.274 297 L C 0.601 177.394 176.870 -0.128 0.000 1.209 297 L CA 0.686 55.446 54.840 -0.132 0.000 0.930 297 L CB 0.114 42.011 42.059 -0.271 0.000 1.183 297 L HN 0.375 nan 8.230 nan 0.000 0.492 298 D N 4.911 125.222 120.400 -0.148 0.000 2.479 298 D HA 0.067 4.688 4.640 -0.033 0.000 0.218 298 D C 0.788 177.021 176.300 -0.112 0.000 1.131 298 D CA -0.287 53.679 54.000 -0.057 0.000 0.916 298 D CB 0.492 41.276 40.800 -0.026 0.000 1.022 298 D HN 0.327 nan 8.370 nan 0.000 0.515 299 F N 0.895 120.851 119.950 0.011 0.000 2.494 299 F HA -0.129 4.377 4.527 -0.034 0.000 0.298 299 F C 2.408 178.214 175.800 0.010 0.000 1.106 299 F CA 0.387 58.393 58.000 0.011 0.000 1.452 299 F CB -0.047 38.960 39.000 0.011 0.000 1.085 299 F HN 0.449 nan 8.300 nan 0.000 0.569 300 C N -0.589 118.790 119.300 0.132 0.000 2.634 300 C HA 0.054 4.494 4.460 -0.033 0.000 0.268 300 C C 1.341 176.353 174.990 0.037 0.000 1.322 300 C CA 0.077 59.145 59.018 0.083 0.000 1.737 300 C CB -0.876 26.907 27.740 0.071 0.000 1.976 300 C HN 0.179 nan 8.230 nan 0.000 0.547 301 K N 0.822 121.227 120.400 0.008 0.000 2.847 301 K HA 0.447 4.748 4.320 -0.033 0.000 0.213 301 K C -1.169 175.409 176.600 -0.037 0.000 1.174 301 K CA -0.096 56.183 56.287 -0.013 0.000 1.095 301 K CB 0.427 32.917 32.500 -0.017 0.000 1.581 301 K HN 0.102 nan 8.250 nan 0.000 0.514 302 L N 0.018 121.225 121.223 -0.026 0.000 2.393 302 L HA 0.368 4.689 4.340 -0.033 0.000 0.260 302 L C -0.074 176.783 176.870 -0.021 0.000 1.002 302 L CA -0.567 54.249 54.840 -0.041 0.000 0.818 302 L CB 2.152 44.176 42.059 -0.059 0.000 1.369 302 L HN 0.072 nan 8.230 nan 0.000 0.412 303 S N 0.848 116.528 115.700 -0.034 0.000 2.565 303 S HA 0.658 5.108 4.470 -0.033 0.000 0.274 303 S C 0.144 174.731 174.600 -0.020 0.000 1.309 303 S CA -0.443 57.737 58.200 -0.032 0.000 1.043 303 S CB 1.162 64.329 63.200 -0.055 0.000 0.939 303 S HN 0.778 nan 8.310 nan 0.000 0.504 304 A N 2.999 125.811 122.820 -0.014 0.000 2.561 304 A HA 0.223 4.524 4.320 -0.033 0.000 0.234 304 A C 0.014 177.582 177.584 -0.027 0.000 1.055 304 A CA 0.054 52.088 52.037 -0.005 0.000 0.756 304 A CB -0.395 18.601 19.000 -0.007 0.000 0.986 304 A HN 0.785 nan 8.150 nan 0.000 0.505 305 L N 2.675 123.892 121.223 -0.010 0.000 2.289 305 L HA 0.564 4.884 4.340 -0.033 0.000 0.285 305 L C 0.701 177.410 176.870 -0.269 0.000 1.049 305 L CA -0.390 54.419 54.840 -0.053 0.000 0.804 305 L CB 1.220 43.318 42.059 0.065 0.000 1.195 305 L HN 0.924 nan 8.230 nan 0.000 0.428 306 T N -1.235 113.048 114.554 -0.452 0.000 2.887 306 T HA 0.804 5.134 4.350 -0.033 0.000 0.292 306 T C -0.733 173.444 174.700 -0.873 0.000 1.087 306 T CA -0.721 61.082 62.100 -0.495 0.000 1.009 306 T CB 1.934 70.696 68.868 -0.177 0.000 1.203 306 T HN 0.219 nan 8.240 nan 0.000 0.518 307 F N -0.577 119.434 119.950 0.102 0.000 2.645 307 F HA 0.854 5.362 4.527 -0.033 0.000 0.310 307 F C -0.050 175.782 175.800 0.054 0.000 1.102 307 F CA -0.975 57.075 58.000 0.084 0.000 0.952 307 F CB 2.273 41.292 39.000 0.032 0.000 1.326 307 F HN 1.099 nan 8.300 nan 0.000 0.456 308 A N 0.699 123.660 122.820 0.235 0.000 2.605 308 A HA 0.834 5.134 4.320 -0.033 0.000 0.294 308 A C -1.629 176.019 177.584 0.105 0.000 1.062 308 A CA -0.569 51.550 52.037 0.137 0.000 0.682 308 A CB 0.925 19.986 19.000 0.101 0.000 1.278 308 A HN 1.324 nan 8.150 nan 0.000 0.410 309 A N 2.557 125.414 122.820 0.062 0.000 2.401 309 A HA 0.705 5.006 4.320 -0.033 0.000 0.259 309 A C -2.006 175.592 177.584 0.022 0.000 1.103 309 A CA -1.186 50.863 52.037 0.021 0.000 0.789 309 A CB -0.458 18.531 19.000 -0.018 0.000 1.035 309 A HN 0.634 nan 8.150 nan 0.000 0.491 310 P HA 0.146 nan 4.420 nan 0.000 0.271 310 P C -1.118 176.175 177.300 -0.011 0.000 1.216 310 P CA -0.071 63.068 63.100 0.065 0.000 0.776 310 P CB 0.882 32.597 31.700 0.025 0.000 0.881 311 D N 1.630 122.125 120.400 0.159 0.000 2.280 311 D HA 0.103 4.723 4.640 -0.033 0.000 0.236 311 D C 0.769 177.162 176.300 0.155 0.000 1.082 311 D CA -0.645 53.370 54.000 0.024 0.000 0.834 311 D CB 0.405 41.218 40.800 0.023 0.000 1.100 311 D HN 0.318 nan 8.370 nan 0.000 0.486 312 Y N 1.486 121.843 120.300 0.095 0.000 2.333 312 Y HA -0.159 4.371 4.550 -0.033 0.000 0.290 312 Y C 1.570 177.493 175.900 0.037 0.000 1.144 312 Y CA 0.160 58.305 58.100 0.076 0.000 1.228 312 Y CB 0.409 38.890 38.460 0.034 0.000 0.985 312 Y HN 0.395 nan 8.280 nan 0.000 0.542 313 D N -0.076 120.413 120.400 0.148 0.000 2.219 313 D HA -0.133 4.487 4.640 -0.033 0.000 0.205 313 D C 2.005 178.301 176.300 -0.007 0.000 0.970 313 D CA 0.983 55.017 54.000 0.057 0.000 0.851 313 D CB -0.186 40.629 40.800 0.025 0.000 0.943 313 D HN 0.321 nan 8.370 nan 0.000 0.488 314 R N -0.586 119.873 120.500 -0.069 0.000 2.223 314 R HA -0.010 4.310 4.340 -0.033 0.000 0.198 314 R C 0.071 176.146 176.300 -0.376 0.000 0.984 314 R CA 0.375 56.297 56.100 -0.297 0.000 1.018 314 R CB 0.299 30.285 30.300 -0.523 0.000 0.945 314 R HN 0.129 nan 8.270 nan 0.000 0.479 315 Y N -0.464 119.912 120.300 0.127 0.000 2.511 315 Y HA 0.368 4.899 4.550 -0.032 0.000 0.356 315 Y C -2.060 173.888 175.900 0.081 0.000 1.002 315 Y CA -2.292 55.878 58.100 0.116 0.000 1.127 315 Y CB 1.735 40.279 38.460 0.140 0.000 1.137 315 Y HN 0.081 nan 8.280 nan 0.000 0.652 316 P HA -0.190 nan 4.420 nan 0.000 0.217 316 P C 1.214 178.500 177.300 -0.023 0.000 1.148 316 P CA 1.556 64.672 63.100 0.028 0.000 0.828 316 P CB 0.283 31.974 31.700 -0.014 0.000 0.783 317 C N -1.580 117.727 119.300 0.011 0.000 2.419 317 C HA -0.066 4.374 4.460 -0.033 0.000 0.281 317 C C 2.638 177.598 174.990 -0.050 0.000 1.336 317 C CA 0.465 59.471 59.018 -0.021 0.000 1.770 317 C CB -1.869 25.870 27.740 -0.000 0.000 1.929 317 C HN 0.238 nan 8.230 nan 0.000 0.509 318 L N 0.569 121.771 121.223 -0.035 0.000 2.027 318 L HA -0.154 4.167 4.340 -0.033 0.000 0.206 318 L C 2.650 179.330 176.870 -0.316 0.000 1.074 318 L CA 1.588 56.363 54.840 -0.110 0.000 0.745 318 L CB -0.429 41.647 42.059 0.029 0.000 0.898 318 L HN 0.206 nan 8.230 nan 0.000 0.433 319 K N 0.343 120.455 120.400 -0.480 0.000 2.009 319 K HA -0.211 4.090 4.320 -0.033 0.000 0.210 319 K C 2.004 178.412 176.600 -0.319 0.000 1.049 319 K CA 1.588 57.499 56.287 -0.626 0.000 0.929 319 K CB -0.690 31.425 32.500 -0.642 0.000 0.714 319 K HN 0.185 nan 8.250 nan 0.000 0.440 320 L N -0.113 120.990 121.223 -0.200 0.000 2.021 320 L HA -0.278 4.042 4.340 -0.033 0.000 0.215 320 L C 2.223 179.043 176.870 -0.084 0.000 1.074 320 L CA 1.876 56.648 54.840 -0.114 0.000 0.760 320 L CB -0.616 41.398 42.059 -0.076 0.000 0.889 320 L HN 0.387 nan 8.230 nan 0.000 0.433 321 A N -0.655 122.111 122.820 -0.090 0.000 1.902 321 A HA -0.272 4.028 4.320 -0.033 0.000 0.217 321 A C 2.170 179.731 177.584 -0.039 0.000 1.181 321 A CA 1.987 54.008 52.037 -0.028 0.000 0.623 321 A CB -0.497 18.494 19.000 -0.016 0.000 0.818 321 A HN 0.476 nan 8.150 nan 0.000 0.443 322 M N -0.758 118.692 119.600 -0.249 0.000 2.159 322 M HA -0.183 4.277 4.480 -0.033 0.000 0.263 322 M C 1.994 178.265 176.300 -0.048 0.000 1.063 322 M CA 1.746 56.837 55.300 -0.347 0.000 1.110 322 M CB -0.342 31.885 32.600 -0.622 0.000 1.374 322 M HN 0.514 nan 8.290 nan 0.000 0.411 323 E N 0.197 120.360 120.200 -0.062 0.000 2.076 323 E HA -0.084 4.247 4.350 -0.033 0.000 0.190 323 E C 2.131 178.766 176.600 0.058 0.000 0.979 323 E CA 1.046 57.443 56.400 -0.005 0.000 0.807 323 E CB -0.203 29.470 29.700 -0.045 0.000 0.761 323 E HN 0.496 nan 8.360 nan 0.000 0.454 324 A N 1.078 123.935 122.820 0.062 0.000 1.986 324 A HA -0.216 4.085 4.320 -0.033 0.000 0.220 324 A C 1.946 179.620 177.584 0.148 0.000 1.171 324 A CA 1.119 53.207 52.037 0.086 0.000 0.640 324 A CB -0.731 18.319 19.000 0.083 0.000 0.811 324 A HN 0.296 nan 8.150 nan 0.000 0.451 325 F N 0.864 120.857 119.950 0.072 0.000 2.134 325 F HA -0.131 4.376 4.527 -0.034 0.000 0.299 325 F C 2.180 178.018 175.800 0.064 0.000 1.097 325 F CA 1.972 60.035 58.000 0.105 0.000 1.264 325 F CB 0.013 39.108 39.000 0.158 0.000 1.001 325 F HN 0.220 nan 8.300 nan 0.000 0.479 326 E N -0.093 120.214 120.200 0.178 0.000 2.338 326 E HA -0.186 4.144 4.350 -0.033 0.000 0.197 326 E C 1.923 178.520 176.600 -0.005 0.000 1.007 326 E CA 0.837 57.277 56.400 0.068 0.000 0.849 326 E CB -0.358 29.398 29.700 0.093 0.000 0.774 326 E HN 0.619 nan 8.360 nan 0.000 0.506 327 Q N -0.439 119.362 119.800 0.001 0.000 2.408 327 Q HA 0.221 4.541 4.340 -0.033 0.000 0.205 327 Q C 0.452 176.435 176.000 -0.029 0.000 0.919 327 Q CA 0.453 56.250 55.803 -0.009 0.000 0.932 327 Q CB 0.899 29.641 28.738 0.006 0.000 1.058 327 Q HN 0.228 nan 8.270 nan 0.000 0.517 328 G N -0.298 108.464 108.800 -0.065 0.000 2.515 328 G HA2 -0.168 3.772 3.960 -0.033 0.000 0.686 328 G HA3 -0.168 3.772 3.960 -0.033 0.000 0.686 328 G C -0.346 174.538 174.900 -0.027 0.000 1.274 328 G CA -0.791 44.276 45.100 -0.056 0.000 0.874 328 G HN -0.067 nan 8.290 nan 0.000 0.631 329 Q N -0.400 119.394 119.800 -0.010 0.000 2.364 329 Q HA 0.020 4.340 4.340 -0.033 0.000 0.207 329 Q C 2.864 178.854 176.000 -0.016 0.000 0.970 329 Q CA 2.047 57.844 55.803 -0.010 0.000 0.888 329 Q CB -0.372 28.327 28.738 -0.066 0.000 0.951 329 Q HN 1.050 nan 8.270 nan 0.000 0.469 330 A N 0.722 123.533 122.820 -0.015 0.000 1.898 330 A HA -0.021 4.280 4.320 -0.033 0.000 0.216 330 A C 2.281 179.863 177.584 -0.003 0.000 1.181 330 A CA 1.616 53.645 52.037 -0.013 0.000 0.620 330 A CB -0.514 18.478 19.000 -0.012 0.000 0.819 330 A HN 0.343 nan 8.150 nan 0.000 0.442 331 A N -0.247 122.575 122.820 0.004 0.000 1.930 331 A HA -0.062 4.239 4.320 -0.033 0.000 0.217 331 A C 2.434 180.037 177.584 0.031 0.000 1.175 331 A CA 2.418 54.464 52.037 0.014 0.000 0.627 331 A CB -1.250 17.760 19.000 0.017 0.000 0.815 331 A HN 0.715 nan 8.150 nan 0.000 0.443 332 T N -3.486 111.097 114.554 0.048 0.000 2.812 332 T HA -0.112 4.218 4.350 -0.033 0.000 0.264 332 T C 1.827 176.551 174.700 0.039 0.000 1.042 332 T CA 1.950 64.097 62.100 0.078 0.000 1.140 332 T CB -1.039 67.916 68.868 0.144 0.000 0.870 332 T HN 0.270 nan 8.240 nan 0.000 0.445 333 T N 2.101 116.662 114.554 0.011 0.000 2.759 333 T HA 0.093 4.423 4.350 -0.033 0.000 0.269 333 T C 2.361 177.059 174.700 -0.003 0.000 1.042 333 T CA 1.316 63.410 62.100 -0.010 0.000 1.140 333 T CB -0.693 68.159 68.868 -0.027 0.000 0.864 333 T HN 0.615 nan 8.240 nan 0.000 0.455 334 A N 1.141 123.962 122.820 0.002 0.000 1.970 334 A HA 0.184 4.484 4.320 -0.033 0.000 0.216 334 A C 2.201 179.788 177.584 0.005 0.000 1.170 334 A CA 0.515 52.553 52.037 0.001 0.000 0.645 334 A CB -0.526 18.474 19.000 0.000 0.000 0.816 334 A HN 0.404 nan 8.150 nan 0.000 0.447 335 L N 0.448 121.679 121.223 0.013 0.000 2.093 335 L HA -0.146 4.175 4.340 -0.033 0.000 0.208 335 L C 1.937 178.816 176.870 0.014 0.000 1.085 335 L CA 2.564 57.413 54.840 0.015 0.000 0.755 335 L CB -1.177 40.898 42.059 0.028 0.000 0.904 335 L HN 0.554 nan 8.230 nan 0.000 0.435 336 N N 0.216 118.926 118.700 0.017 0.000 2.080 336 N HA -0.125 4.595 4.740 -0.033 0.000 0.189 336 N C 1.903 177.417 175.510 0.008 0.000 1.036 336 N CA 1.979 55.038 53.050 0.014 0.000 0.846 336 N CB -0.136 38.357 38.487 0.009 0.000 1.015 336 N HN 0.344 nan 8.380 nan 0.000 0.423 337 A N 0.778 123.600 122.820 0.003 0.000 1.849 337 A HA -0.071 4.230 4.320 -0.033 0.000 0.217 337 A C 2.430 180.017 177.584 0.005 0.000 1.202 337 A CA 2.490 54.528 52.037 0.002 0.000 0.629 337 A CB -1.691 17.308 19.000 -0.001 0.000 0.834 337 A HN 0.500 nan 8.150 nan 0.000 0.447 338 A N 0.016 122.838 122.820 0.004 0.000 1.927 338 A HA -0.329 3.972 4.320 -0.033 0.000 0.220 338 A C 1.956 179.543 177.584 0.006 0.000 1.185 338 A CA 2.633 54.672 52.037 0.003 0.000 0.639 338 A CB -1.009 17.990 19.000 -0.001 0.000 0.820 338 A HN 0.711 nan 8.150 nan 0.000 0.451 339 N N -0.343 118.360 118.700 0.006 0.000 2.120 339 N HA -0.164 4.556 4.740 -0.033 0.000 0.188 339 N C 1.621 177.143 175.510 0.021 0.000 1.024 339 N CA 1.870 54.925 53.050 0.007 0.000 0.852 339 N CB -0.304 38.188 38.487 0.008 0.000 1.003 339 N HN 0.646 nan 8.380 nan 0.000 0.424 340 E N -0.738 119.475 120.200 0.021 0.000 2.204 340 E HA -0.126 4.204 4.350 -0.033 0.000 0.195 340 E C 1.418 178.039 176.600 0.035 0.000 0.990 340 E CA 0.589 57.007 56.400 0.029 0.000 0.821 340 E CB 0.085 29.797 29.700 0.020 0.000 0.750 340 E HN 0.418 nan 8.360 nan 0.000 0.477 341 I N 0.764 121.351 120.570 0.028 0.000 2.235 341 I HA -0.174 3.976 4.170 -0.033 0.000 0.241 341 I C 2.728 178.870 176.117 0.043 0.000 1.085 341 I CA 1.578 62.896 61.300 0.030 0.000 1.378 341 I CB -1.640 36.372 38.000 0.019 0.000 1.076 341 I HN 0.207 nan 8.210 nan 0.000 0.415 342 T N -0.662 113.914 114.554 0.037 0.000 2.746 342 T HA -0.088 4.242 4.350 -0.033 0.000 0.267 342 T C 2.070 176.828 174.700 0.096 0.000 1.039 342 T CA 1.217 63.345 62.100 0.047 0.000 1.142 342 T CB -1.088 67.786 68.868 0.009 0.000 0.866 342 T HN 0.063 nan 8.240 nan 0.000 0.444 343 V N 2.574 122.543 119.914 0.092 0.000 2.255 343 V HA -0.158 3.943 4.120 -0.033 0.000 0.247 343 V C 3.289 179.509 176.094 0.209 0.000 1.051 343 V CA 1.905 64.304 62.300 0.166 0.000 1.018 343 V CB -1.548 30.350 31.823 0.124 0.000 0.641 343 V HN 0.701 nan 8.190 nan 0.000 0.445 344 A N -0.142 122.753 122.820 0.125 0.000 1.917 344 A HA -0.241 4.059 4.320 -0.033 0.000 0.219 344 A C 2.430 180.070 177.584 0.093 0.000 1.182 344 A CA 2.580 54.673 52.037 0.094 0.000 0.633 344 A CB -0.943 18.091 19.000 0.058 0.000 0.819 344 A HN 0.644 nan 8.150 nan 0.000 0.448 345 A N -1.055 121.825 122.820 0.100 0.000 1.883 345 A HA -0.105 4.196 4.320 -0.033 0.000 0.217 345 A C 2.065 179.721 177.584 0.120 0.000 1.186 345 A CA 1.809 53.899 52.037 0.089 0.000 0.624 345 A CB -0.848 18.203 19.000 0.085 0.000 0.822 345 A HN 0.837 nan 8.150 nan 0.000 0.444 346 F N 0.790 120.767 119.950 0.045 0.000 2.120 346 F HA -0.188 4.319 4.527 -0.033 0.000 0.300 346 F C 1.860 177.708 175.800 0.079 0.000 1.095 346 F CA 1.859 59.903 58.000 0.074 0.000 1.249 346 F CB -0.326 38.741 39.000 0.111 0.000 0.995 346 F HN 0.150 nan 8.300 nan 0.000 0.480 347 L N -0.201 120.967 121.223 -0.093 0.000 2.141 347 L HA -0.093 4.227 4.340 -0.033 0.000 0.209 347 L C 2.468 179.247 176.870 -0.152 0.000 1.094 347 L CA 1.022 55.748 54.840 -0.189 0.000 0.763 347 L CB -1.104 40.950 42.059 -0.009 0.000 0.908 347 L HN 0.251 nan 8.230 nan 0.000 0.437 348 A N -0.913 121.861 122.820 -0.076 0.000 2.278 348 A HA 0.013 4.313 4.320 -0.033 0.000 0.212 348 A C 0.729 178.273 177.584 -0.066 0.000 1.213 348 A CA -0.146 51.859 52.037 -0.054 0.000 0.840 348 A CB -0.263 18.727 19.000 -0.016 0.000 0.866 348 A HN 0.540 nan 8.150 nan 0.000 0.489 349 Q N -1.238 118.493 119.800 -0.115 0.000 2.459 349 Q HA -0.245 4.075 4.340 -0.033 0.000 0.322 349 Q C 0.172 176.155 176.000 -0.029 0.000 1.427 349 Q CA 1.015 56.760 55.803 -0.096 0.000 0.861 349 Q CB -1.917 26.768 28.738 -0.089 0.000 1.137 349 Q HN 0.864 nan 8.270 nan 0.000 0.394 350 Q N -0.331 119.471 119.800 0.004 0.000 2.211 350 Q HA 0.319 4.639 4.340 -0.033 0.000 0.242 350 Q C 0.637 176.666 176.000 0.049 0.000 0.825 350 Q CA 0.602 56.419 55.803 0.023 0.000 0.951 350 Q CB 1.001 29.754 28.738 0.024 0.000 1.130 350 Q HN 0.661 nan 8.270 nan 0.000 0.496 351 I N -2.716 117.908 120.570 0.090 0.000 2.994 351 I HA 0.537 4.687 4.170 -0.033 0.000 0.306 351 I C -0.906 175.333 176.117 0.204 0.000 1.195 351 I CA -1.549 59.821 61.300 0.117 0.000 1.001 351 I CB 1.920 39.985 38.000 0.108 0.000 1.244 351 I HN -0.195 nan 8.210 nan 0.000 0.437 352 R N 1.363 121.960 120.500 0.162 0.000 2.707 352 R HA 0.218 4.539 4.340 -0.033 0.000 0.270 352 R C 0.508 176.978 176.300 0.283 0.000 1.083 352 R CA -0.389 55.842 56.100 0.219 0.000 1.182 352 R CB 0.507 30.874 30.300 0.112 0.000 1.084 352 R HN 0.724 nan 8.270 nan 0.000 0.528 353 F N 1.139 121.203 119.950 0.191 0.000 2.161 353 F HA -0.219 4.288 4.527 -0.033 0.000 0.300 353 F C 2.165 177.830 175.800 -0.226 0.000 1.089 353 F CA 1.981 59.830 58.000 -0.252 0.000 1.282 353 F CB -0.341 38.506 39.000 -0.256 0.000 1.010 353 F HN 0.476 nan 8.300 nan 0.000 0.485 354 T N -0.599 113.782 114.554 -0.288 0.000 3.072 354 T HA -0.112 4.218 4.350 -0.033 0.000 0.266 354 T C 1.390 175.936 174.700 -0.256 0.000 1.127 354 T CA 1.333 63.233 62.100 -0.332 0.000 1.107 354 T CB -0.472 68.338 68.868 -0.096 0.000 0.910 354 T HN 0.270 nan 8.240 nan 0.000 0.513 355 D N 0.617 120.913 120.400 -0.172 0.000 2.347 355 D HA 0.110 4.730 4.640 -0.033 0.000 0.215 355 D C 1.896 178.116 176.300 -0.133 0.000 0.976 355 D CA 0.286 54.224 54.000 -0.103 0.000 0.884 355 D CB -0.006 40.780 40.800 -0.023 0.000 0.915 355 D HN 0.474 nan 8.370 nan 0.000 0.526 356 I N 1.174 121.601 120.570 -0.239 0.000 2.127 356 I HA -0.279 3.872 4.170 -0.033 0.000 0.241 356 I C 2.484 178.500 176.117 -0.169 0.000 1.075 356 I CA 1.201 62.374 61.300 -0.211 0.000 1.334 356 I CB -0.194 37.602 38.000 -0.339 0.000 1.040 356 I HN -0.061 nan 8.210 nan 0.000 0.405 357 A N 0.561 123.254 122.820 -0.213 0.000 1.930 357 A HA -0.080 4.220 4.320 -0.033 0.000 0.217 357 A C 2.529 180.055 177.584 -0.097 0.000 1.175 357 A CA 1.644 53.597 52.037 -0.140 0.000 0.627 357 A CB -0.778 18.135 19.000 -0.144 0.000 0.815 357 A HN 0.431 nan 8.150 nan 0.000 0.443 358 A N -0.071 122.690 122.820 -0.098 0.000 1.877 358 A HA -0.051 4.249 4.320 -0.033 0.000 0.216 358 A C 2.164 179.719 177.584 -0.048 0.000 1.186 358 A CA 1.528 53.526 52.037 -0.065 0.000 0.620 358 A CB -0.635 18.330 19.000 -0.059 0.000 0.822 358 A HN 0.460 nan 8.150 nan 0.000 0.443 359 L N -0.379 120.816 121.223 -0.048 0.000 2.093 359 L HA -0.165 4.156 4.340 -0.033 0.000 0.208 359 L C 2.139 178.992 176.870 -0.028 0.000 1.085 359 L CA 1.062 55.884 54.840 -0.030 0.000 0.755 359 L CB -0.679 41.367 42.059 -0.022 0.000 0.904 359 L HN 0.361 nan 8.230 nan 0.000 0.435 360 N N 0.171 118.849 118.700 -0.038 0.000 2.223 360 N HA -0.165 4.555 4.740 -0.033 0.000 0.185 360 N C 1.840 177.333 175.510 -0.028 0.000 1.016 360 N CA 0.956 53.987 53.050 -0.031 0.000 0.863 360 N CB -0.168 38.296 38.487 -0.038 0.000 0.983 360 N HN 0.306 nan 8.380 nan 0.000 0.429 361 L N 0.267 121.469 121.223 -0.035 0.000 2.027 361 L HA -0.102 4.219 4.340 -0.033 0.000 0.206 361 L C 1.962 178.819 176.870 -0.023 0.000 1.074 361 L CA 1.078 55.899 54.840 -0.031 0.000 0.745 361 L CB -0.313 41.724 42.059 -0.036 0.000 0.898 361 L HN 0.072 nan 8.230 nan 0.000 0.433 362 S N -0.450 115.238 115.700 -0.021 0.000 2.351 362 S HA -0.202 4.248 4.470 -0.033 0.000 0.220 362 S C 1.931 176.524 174.600 -0.012 0.000 1.035 362 S CA 1.517 59.707 58.200 -0.016 0.000 1.031 362 S CB -0.403 62.789 63.200 -0.014 0.000 0.928 362 S HN 0.317 nan 8.310 nan 0.000 0.433 363 V N 2.753 122.660 119.914 -0.012 0.000 2.236 363 V HA -0.284 3.816 4.120 -0.033 0.000 0.255 363 V C 2.265 178.354 176.094 -0.008 0.000 1.068 363 V CA 2.050 64.345 62.300 -0.008 0.000 1.044 363 V CB -0.952 30.866 31.823 -0.007 0.000 0.653 363 V HN 0.449 nan 8.190 nan 0.000 0.448 364 L N -0.629 120.588 121.223 -0.009 0.000 2.012 364 L HA -0.231 4.090 4.340 -0.033 0.000 0.210 364 L C 2.615 179.481 176.870 -0.007 0.000 1.073 364 L CA 2.074 56.910 54.840 -0.007 0.000 0.748 364 L CB -0.956 41.099 42.059 -0.007 0.000 0.891 364 L HN 0.462 nan 8.230 nan 0.000 0.431 365 E N 0.667 120.862 120.200 -0.010 0.000 2.049 365 E HA -0.224 4.107 4.350 -0.033 0.000 0.198 365 E C 0.996 177.592 176.600 -0.007 0.000 1.007 365 E CA 1.361 57.755 56.400 -0.009 0.000 0.809 365 E CB -0.070 29.624 29.700 -0.011 0.000 0.749 365 E HN 0.407 nan 8.360 nan 0.000 0.450 366 K N 0.388 120.784 120.400 -0.007 0.000 3.001 366 K HA 0.258 4.558 4.320 -0.033 0.000 0.257 366 K C -0.406 176.191 176.600 -0.005 0.000 1.290 366 K CA 0.107 56.390 56.287 -0.006 0.000 1.252 366 K CB 0.250 32.746 32.500 -0.005 0.000 1.656 366 K HN 0.033 nan 8.250 nan 0.000 0.351 367 M N 1.540 121.137 119.600 -0.005 0.000 2.380 367 M HA 0.089 4.549 4.480 -0.033 0.000 0.202 367 M C -1.726 174.572 176.300 -0.004 0.000 0.975 367 M CA -0.497 54.800 55.300 -0.004 0.000 0.971 367 M CB 1.536 34.134 32.600 -0.004 0.000 2.685 367 M HN 0.209 nan 8.290 nan 0.000 0.431 368 D N 3.660 124.057 120.400 -0.004 0.000 2.332 368 D HA 0.809 5.429 4.640 -0.033 0.000 0.252 368 D C -0.399 175.898 176.300 -0.005 0.000 1.050 368 D CA -0.038 53.959 54.000 -0.004 0.000 0.970 368 D CB 1.476 42.274 40.800 -0.004 0.000 1.141 368 D HN 0.581 nan 8.370 nan 0.000 0.485 369 M N -0.228 119.369 119.600 -0.005 0.000 1.584 369 M HA 0.348 4.809 4.480 -0.033 0.000 0.566 369 M C -1.713 174.583 176.300 -0.006 0.000 2.219 369 M CA -0.622 54.675 55.300 -0.006 0.000 0.542 369 M CB 0.067 32.662 32.600 -0.007 0.000 4.320 369 M HN 0.382 nan 8.290 nan 0.000 0.454 370 R N 0.015 120.510 120.500 -0.008 0.000 2.634 370 R HA 0.496 4.817 4.340 -0.033 0.000 0.263 370 R C -1.441 174.852 176.300 -0.011 0.000 1.060 370 R CA -0.402 55.693 56.100 -0.008 0.000 0.898 370 R CB 0.867 31.162 30.300 -0.008 0.000 1.253 370 R HN 0.703 nan 8.270 nan 0.000 0.461 371 E N 2.460 122.653 120.200 -0.011 0.000 2.502 371 E HA 0.125 4.455 4.350 -0.033 0.000 0.261 371 E C -1.810 174.779 176.600 -0.019 0.000 0.974 371 E CA -0.865 55.526 56.400 -0.015 0.000 0.936 371 E CB 0.417 30.111 29.700 -0.010 0.000 0.926 371 E HN 0.342 nan 8.360 nan 0.000 0.459 372 P HA 0.093 nan 4.420 nan 0.000 0.275 372 P C -0.004 177.277 177.300 -0.031 0.000 1.270 372 P CA -0.062 63.020 63.100 -0.030 0.000 0.791 372 P CB 0.514 32.190 31.700 -0.040 0.000 1.089 373 Q N -1.839 117.943 119.800 -0.030 0.000 1.988 373 Q HA 0.254 4.574 4.340 -0.033 0.000 0.202 373 Q C -1.104 174.878 176.000 -0.031 0.000 0.760 373 Q CA 0.139 55.925 55.803 -0.029 0.000 0.940 373 Q CB 0.282 29.007 28.738 -0.022 0.000 1.214 373 Q HN 0.680 nan 8.270 nan 0.000 0.432 374 C N -5.073 114.210 119.300 -0.029 0.000 3.176 374 C HA 0.394 4.835 4.460 -0.033 0.000 0.343 374 C C 1.578 176.559 174.990 -0.015 0.000 1.332 374 C CA -0.845 58.159 59.018 -0.024 0.000 1.200 374 C CB 0.136 27.861 27.740 -0.025 0.000 1.440 374 C HN -0.067 nan 8.230 nan 0.000 0.458 375 V N 1.340 121.252 119.914 -0.004 0.000 2.250 375 V HA -0.238 3.863 4.120 -0.033 0.000 0.250 375 V C 2.263 178.353 176.094 -0.006 0.000 1.060 375 V CA 2.911 65.216 62.300 0.007 0.000 1.030 375 V CB -0.615 31.218 31.823 0.016 0.000 0.643 375 V HN 0.981 nan 8.190 nan 0.000 0.445 376 D N -0.224 120.170 120.400 -0.011 0.000 2.123 376 D HA -0.172 4.449 4.640 -0.033 0.000 0.196 376 D C 2.003 178.295 176.300 -0.014 0.000 0.992 376 D CA 1.440 55.433 54.000 -0.012 0.000 0.833 376 D CB -0.436 40.357 40.800 -0.013 0.000 0.954 376 D HN 0.487 nan 8.370 nan 0.000 0.455 377 D N 0.020 120.411 120.400 -0.016 0.000 2.117 377 D HA -0.098 4.522 4.640 -0.033 0.000 0.197 377 D C 2.263 178.551 176.300 -0.020 0.000 0.987 377 D CA 0.530 54.519 54.000 -0.018 0.000 0.829 377 D CB 0.062 40.849 40.800 -0.021 0.000 0.961 377 D HN 0.084 nan 8.370 nan 0.000 0.460 378 V N 1.591 121.491 119.914 -0.024 0.000 2.295 378 V HA -0.222 3.878 4.120 -0.033 0.000 0.246 378 V C 2.659 178.738 176.094 -0.023 0.000 1.049 378 V CA 1.134 63.416 62.300 -0.030 0.000 1.024 378 V CB -0.470 31.330 31.823 -0.038 0.000 0.648 378 V HN 0.199 nan 8.190 nan 0.000 0.447 379 L N -0.231 120.981 121.223 -0.018 0.000 2.131 379 L HA -0.148 4.172 4.340 -0.033 0.000 0.210 379 L C 2.651 179.514 176.870 -0.012 0.000 1.092 379 L CA 1.652 56.483 54.840 -0.014 0.000 0.759 379 L CB -0.702 41.351 42.059 -0.010 0.000 0.903 379 L HN 0.363 nan 8.230 nan 0.000 0.435 380 S N -0.186 115.506 115.700 -0.013 0.000 2.368 380 S HA -0.116 4.334 4.470 -0.033 0.000 0.224 380 S C 1.964 176.558 174.600 -0.011 0.000 1.029 380 S CA 1.124 59.318 58.200 -0.011 0.000 0.988 380 S CB -0.058 63.135 63.200 -0.011 0.000 0.838 380 S HN 0.186 nan 8.310 nan 0.000 0.462 381 V N 1.704 121.611 119.914 -0.013 0.000 2.358 381 V HA -0.136 3.964 4.120 -0.033 0.000 0.246 381 V C 2.273 178.361 176.094 -0.011 0.000 1.047 381 V CA 2.187 64.479 62.300 -0.012 0.000 1.035 381 V CB -0.955 30.859 31.823 -0.015 0.000 0.658 381 V HN 0.550 nan 8.190 nan 0.000 0.452 382 D N 0.404 120.796 120.400 -0.013 0.000 2.104 382 D HA -0.185 4.435 4.640 -0.033 0.000 0.194 382 D C 2.129 178.425 176.300 -0.007 0.000 0.994 382 D CA 1.683 55.677 54.000 -0.011 0.000 0.830 382 D CB -0.170 40.621 40.800 -0.014 0.000 0.959 382 D HN 0.370 nan 8.370 nan 0.000 0.452 383 A N 0.154 122.969 122.820 -0.007 0.000 1.865 383 A HA -0.247 4.053 4.320 -0.033 0.000 0.217 383 A C 2.088 179.670 177.584 -0.004 0.000 1.191 383 A CA 2.074 54.108 52.037 -0.005 0.000 0.623 383 A CB -0.982 18.015 19.000 -0.005 0.000 0.826 383 A HN 0.304 nan 8.150 nan 0.000 0.444 384 N N 0.523 119.220 118.700 -0.005 0.000 2.104 384 N HA -0.080 4.640 4.740 -0.033 0.000 0.190 384 N C 1.824 177.333 175.510 -0.003 0.000 1.024 384 N CA 1.725 54.772 53.050 -0.004 0.000 0.853 384 N CB -0.485 37.999 38.487 -0.005 0.000 1.008 384 N HN 0.504 nan 8.380 nan 0.000 0.424 385 A N 1.454 124.272 122.820 -0.004 0.000 1.859 385 A HA -0.194 4.107 4.320 -0.033 0.000 0.217 385 A C 2.143 179.727 177.584 -0.001 0.000 1.198 385 A CA 1.697 53.733 52.037 -0.002 0.000 0.629 385 A CB -0.644 18.355 19.000 -0.003 0.000 0.830 385 A HN 0.236 nan 8.150 nan 0.000 0.446 386 R N -0.886 119.614 120.500 -0.000 0.000 2.096 386 R HA -0.208 4.113 4.340 -0.033 0.000 0.240 386 R C 2.292 178.593 176.300 0.002 0.000 1.139 386 R CA 1.700 57.801 56.100 0.002 0.000 0.952 386 R CB -0.391 29.911 30.300 0.002 0.000 0.854 386 R HN 0.644 nan 8.270 nan 0.000 0.436 387 E N 0.622 120.823 120.200 0.001 0.000 2.021 387 E HA -0.171 4.159 4.350 -0.033 0.000 0.200 387 E C 1.910 178.510 176.600 0.001 0.000 1.015 387 E CA 1.606 58.007 56.400 0.001 0.000 0.824 387 E CB -0.276 29.424 29.700 -0.000 0.000 0.762 387 E HN 0.061 nan 8.360 nan 0.000 0.454 388 V N 0.776 120.690 119.914 -0.000 0.000 2.546 388 V HA -0.304 3.797 4.120 -0.033 0.000 0.254 388 V C 2.209 178.303 176.094 0.000 0.000 1.076 388 V CA 1.825 64.124 62.300 -0.001 0.000 1.087 388 V CB -0.975 30.846 31.823 -0.002 0.000 0.674 388 V HN 0.445 nan 8.190 nan 0.000 0.470 389 A N 0.091 122.912 122.820 0.001 0.000 1.840 389 A HA -0.139 4.162 4.320 -0.033 0.000 0.214 389 A C 2.367 179.955 177.584 0.006 0.000 1.198 389 A CA 1.375 53.414 52.037 0.003 0.000 0.608 389 A CB -0.491 18.512 19.000 0.005 0.000 0.839 389 A HN 0.450 nan 8.150 nan 0.000 0.443 390 R N -0.162 120.342 120.500 0.007 0.000 2.119 390 R HA -0.169 4.152 4.340 -0.033 0.000 0.246 390 R C 2.024 178.328 176.300 0.007 0.000 1.146 390 R CA 1.605 57.710 56.100 0.008 0.000 0.962 390 R CB -0.360 29.944 30.300 0.007 0.000 0.863 390 R HN 0.315 nan 8.270 nan 0.000 0.442 391 K N 0.687 121.089 120.400 0.004 0.000 2.097 391 K HA -0.112 4.189 4.320 -0.033 0.000 0.206 391 K C 1.917 178.519 176.600 0.003 0.000 1.049 391 K CA 1.085 57.374 56.287 0.003 0.000 0.933 391 K CB -0.118 32.383 32.500 0.001 0.000 0.717 391 K HN 0.230 nan 8.250 nan 0.000 0.442 392 E N 0.709 120.910 120.200 0.003 0.000 2.072 392 E HA -0.089 4.242 4.350 -0.033 0.000 0.191 392 E C 2.237 178.840 176.600 0.005 0.000 0.985 392 E CA 0.577 56.978 56.400 0.002 0.000 0.801 392 E CB -0.279 29.421 29.700 -0.001 0.000 0.750 392 E HN -0.020 nan 8.360 nan 0.000 0.452 393 V N 1.721 121.640 119.914 0.009 0.000 2.233 393 V HA -0.312 3.788 4.120 -0.033 0.000 0.247 393 V C 2.547 178.649 176.094 0.012 0.000 1.050 393 V CA 2.013 64.322 62.300 0.015 0.000 1.010 393 V CB -0.567 31.268 31.823 0.019 0.000 0.637 393 V HN 0.280 nan 8.190 nan 0.000 0.444 394 M N -0.697 118.909 119.600 0.010 0.000 2.144 394 M HA -0.223 4.237 4.480 -0.033 0.000 0.260 394 M C 2.343 178.647 176.300 0.006 0.000 1.067 394 M CA 1.653 56.958 55.300 0.008 0.000 1.095 394 M CB -0.613 31.990 32.600 0.006 0.000 1.365 394 M HN 0.208 nan 8.290 nan 0.000 0.406 395 R N 0.918 121.421 120.500 0.005 0.000 2.293 395 R HA -0.072 4.248 4.340 -0.033 0.000 0.219 395 R C 1.376 177.678 176.300 0.004 0.000 1.091 395 R CA 1.009 57.111 56.100 0.003 0.000 1.004 395 R CB -0.134 30.166 30.300 0.002 0.000 0.865 395 R HN 0.466 nan 8.270 nan 0.000 0.469 396 L N -0.905 120.322 121.223 0.007 0.000 2.609 396 L HA 0.278 4.598 4.340 -0.033 0.000 0.230 396 L C 1.152 178.029 176.870 0.011 0.000 1.064 396 L CA 0.142 54.987 54.840 0.009 0.000 0.873 396 L CB 0.066 42.132 42.059 0.011 0.000 1.139 396 L HN 0.012 nan 8.230 nan 0.000 0.490 397 A N 0.000 122.827 122.820 0.011 0.000 2.254 397 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 397 A CA 0.000 52.043 52.037 0.011 0.000 0.836 397 A CB 0.000 19.007 19.000 0.011 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486