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 3kwm_1_D DATA FIRST_RESID 7 DATA SEQUENCE NNQDELKKLA ATEAAKSITT EITLGVGTGS TVGFLIEELV NYRDKIKTVV DATA SEQUENCE SSSEDSTRKL KALGFDVVDL NYAGEIDLYI DGADECNNHK ELIKGGGAAL DATA SEQUENCE TREKICVAAA KKFICIIDES KKVNTLGNFP LPIEVIPMAR SYIARQIVKL DATA SEQUENCE GGQPVYREQT ITDNGNVILD VYNLKIDNPL KLETELNQIT GVVTNGIFAL DATA SEQUENCE KPADTVIMAT KDSNIVVL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.500 175.510 -0.016 0.000 1.280 7 N CA 0.000 53.059 53.050 0.015 0.000 0.885 7 N CB 0.000 38.505 38.487 0.029 0.000 1.341 8 N N 0.934 119.623 118.700 -0.018 0.000 2.120 8 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 8 N C 1.563 177.042 175.510 -0.051 0.000 1.024 8 N CA 1.746 54.776 53.050 -0.033 0.000 0.852 8 N CB 0.040 38.513 38.487 -0.023 0.000 1.003 8 N HN 0.459 nan 8.380 nan 0.000 0.424 9 Q N -0.151 119.626 119.800 -0.038 0.000 2.119 9 Q HA -0.154 4.184 4.340 -0.003 0.000 0.201 9 Q C 0.765 176.714 176.000 -0.085 0.000 0.972 9 Q CA 1.430 57.205 55.803 -0.048 0.000 0.847 9 Q CB 0.019 28.746 28.738 -0.019 0.000 0.903 9 Q HN 0.413 nan 8.270 nan 0.000 0.433 10 D N 0.262 120.616 120.400 -0.075 0.000 2.144 10 D HA -0.153 4.486 4.640 -0.003 0.000 0.199 10 D C 1.591 177.648 176.300 -0.406 0.000 0.984 10 D CA 1.036 54.941 54.000 -0.158 0.000 0.834 10 D CB 0.030 40.844 40.800 0.024 0.000 0.955 10 D HN 0.243 nan 8.370 nan 0.000 0.465 11 E N -0.048 120.008 120.200 -0.240 0.000 2.106 11 E HA -0.021 4.328 4.350 -0.003 0.000 0.192 11 E C 2.213 178.674 176.600 -0.231 0.000 0.984 11 E CA 0.357 56.616 56.400 -0.235 0.000 0.806 11 E CB -0.067 29.559 29.700 -0.123 0.000 0.750 11 E HN 0.242 nan 8.360 nan 0.000 0.458 12 L N 0.319 121.434 121.223 -0.180 0.000 2.056 12 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 12 L C 2.251 179.014 176.870 -0.178 0.000 1.078 12 L CA 1.251 56.004 54.840 -0.145 0.000 0.749 12 L CB -0.414 41.585 42.059 -0.100 0.000 0.901 12 L HN 0.083 nan 8.230 nan 0.000 0.433 13 K N 0.245 120.506 120.400 -0.233 0.000 2.057 13 K HA -0.214 4.105 4.320 -0.003 0.000 0.207 13 K C 2.165 178.575 176.600 -0.317 0.000 1.049 13 K CA 1.157 57.307 56.287 -0.229 0.000 0.931 13 K CB -0.131 32.268 32.500 -0.168 0.000 0.714 13 K HN 0.189 nan 8.250 nan 0.000 0.440 14 K N 1.113 121.140 120.400 -0.622 0.000 2.097 14 K HA -0.153 4.166 4.320 -0.003 0.000 0.206 14 K C 2.169 178.658 176.600 -0.185 0.000 1.049 14 K CA 0.835 56.833 56.287 -0.483 0.000 0.933 14 K CB -0.042 32.092 32.500 -0.610 0.000 0.717 14 K HN -0.022 nan 8.250 nan 0.000 0.442 15 L N 0.963 122.080 121.223 -0.176 0.000 2.017 15 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 15 L C 2.284 179.109 176.870 -0.075 0.000 1.073 15 L CA 2.050 56.830 54.840 -0.100 0.000 0.745 15 L CB -0.646 41.355 42.059 -0.097 0.000 0.894 15 L HN 0.212 nan 8.230 nan 0.000 0.432 16 A N -0.914 121.853 122.820 -0.087 0.000 1.902 16 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 16 A C 2.404 179.955 177.584 -0.055 0.000 1.181 16 A CA 1.785 53.780 52.037 -0.070 0.000 0.623 16 A CB -1.061 17.893 19.000 -0.077 0.000 0.818 16 A HN 0.525 nan 8.150 nan 0.000 0.443 17 A N -1.117 121.678 122.820 -0.041 0.000 1.930 17 A HA -0.034 4.284 4.320 -0.003 0.000 0.217 17 A C 2.277 179.857 177.584 -0.006 0.000 1.175 17 A CA 2.128 54.158 52.037 -0.012 0.000 0.627 17 A CB -1.160 17.872 19.000 0.054 0.000 0.815 17 A HN 0.418 nan 8.150 nan 0.000 0.443 18 T N -0.405 114.154 114.554 0.009 0.000 2.788 18 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 18 T C 1.888 176.600 174.700 0.021 0.000 1.044 18 T CA 1.717 63.840 62.100 0.038 0.000 1.139 18 T CB -0.169 68.722 68.868 0.039 0.000 0.867 18 T HN 0.586 nan 8.240 nan 0.000 0.454 19 E N 1.364 121.558 120.200 -0.009 0.000 2.072 19 E HA 0.041 4.390 4.350 -0.003 0.000 0.191 19 E C 2.243 178.819 176.600 -0.040 0.000 0.985 19 E CA 1.168 57.558 56.400 -0.017 0.000 0.801 19 E CB -0.522 29.160 29.700 -0.029 0.000 0.750 19 E HN 0.424 nan 8.360 nan 0.000 0.452 20 A N 0.763 123.546 122.820 -0.063 0.000 1.902 20 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 20 A C 2.421 179.919 177.584 -0.143 0.000 1.181 20 A CA 1.954 53.936 52.037 -0.091 0.000 0.623 20 A CB -0.998 17.946 19.000 -0.094 0.000 0.818 20 A HN 0.359 nan 8.150 nan 0.000 0.443 21 A N -0.062 122.649 122.820 -0.181 0.000 2.024 21 A HA -0.174 4.145 4.320 -0.003 0.000 0.220 21 A C 1.968 179.220 177.584 -0.554 0.000 1.164 21 A CA 1.822 53.607 52.037 -0.421 0.000 0.643 21 A CB -0.440 18.342 19.000 -0.363 0.000 0.806 21 A HN 0.577 nan 8.150 nan 0.000 0.451 22 K N 0.135 120.433 120.400 -0.170 0.000 2.442 22 K HA 0.019 4.337 4.320 -0.003 0.000 0.198 22 K C 1.718 178.299 176.600 -0.032 0.000 1.042 22 K CA 0.986 57.274 56.287 0.002 0.000 0.958 22 K CB -0.023 32.518 32.500 0.067 0.000 0.766 22 K HN 0.382 nan 8.250 nan 0.000 0.474 23 S N 0.947 116.589 115.700 -0.097 0.000 2.489 23 S HA 0.081 4.549 4.470 -0.003 0.000 0.228 23 S C 0.710 175.268 174.600 -0.071 0.000 0.995 23 S CA 0.293 58.454 58.200 -0.065 0.000 0.934 23 S CB -0.056 63.106 63.200 -0.063 0.000 0.771 23 S HN 0.207 nan 8.310 nan 0.000 0.522 24 I N 3.275 123.752 120.570 -0.155 0.000 2.349 24 I HA 0.029 4.197 4.170 -0.003 0.000 0.302 24 I C 1.467 177.606 176.117 0.037 0.000 1.180 24 I CA -0.059 61.176 61.300 -0.107 0.000 1.405 24 I CB 0.006 37.853 38.000 -0.254 0.000 1.474 24 I HN 0.228 nan 8.210 nan 0.000 0.632 25 T N -0.856 113.726 114.554 0.047 0.000 3.038 25 T HA 0.095 4.443 4.350 -0.003 0.000 0.244 25 T C 0.901 175.643 174.700 0.070 0.000 1.016 25 T CA 0.278 62.423 62.100 0.076 0.000 1.098 25 T CB 0.097 68.996 68.868 0.052 0.000 0.954 25 T HN 0.511 nan 8.240 nan 0.000 0.469 26 T N 1.080 115.666 114.554 0.053 0.000 2.938 26 T HA 0.509 4.858 4.350 -0.003 0.000 0.285 26 T C -0.581 174.151 174.700 0.053 0.000 1.028 26 T CA -1.129 61.001 62.100 0.049 0.000 1.005 26 T CB 1.470 70.360 68.868 0.037 0.000 1.157 26 T HN 0.491 nan 8.240 nan 0.000 0.550 27 E N 1.256 121.486 120.200 0.050 0.000 2.265 27 E HA 0.446 4.794 4.350 -0.003 0.000 0.272 27 E C -0.147 176.480 176.600 0.044 0.000 1.067 27 E CA -0.595 55.836 56.400 0.053 0.000 0.900 27 E CB -0.263 29.467 29.700 0.050 0.000 1.017 27 E HN 0.716 nan 8.360 nan 0.000 0.431 28 I N -1.085 119.512 120.570 0.044 0.000 3.002 28 I HA 0.426 4.594 4.170 -0.003 0.000 0.310 28 I C -0.445 175.694 176.117 0.037 0.000 1.087 28 I CA -1.234 60.087 61.300 0.035 0.000 1.017 28 I CB 2.355 40.370 38.000 0.025 0.000 1.226 28 I HN 0.083 nan 8.210 nan 0.000 0.443 29 T N 4.728 119.303 114.554 0.036 0.000 2.723 29 T HA 0.441 4.789 4.350 -0.003 0.000 0.297 29 T C -0.417 174.302 174.700 0.033 0.000 0.925 29 T CA -0.081 62.042 62.100 0.038 0.000 1.030 29 T CB 0.409 69.302 68.868 0.042 0.000 0.905 29 T HN 0.433 nan 8.240 nan 0.000 0.502 30 L N 4.016 125.250 121.223 0.018 0.000 2.307 30 L HA 0.745 5.083 4.340 -0.003 0.000 0.282 30 L C 0.359 177.248 176.870 0.032 0.000 1.051 30 L CA -0.016 54.825 54.840 0.001 0.000 0.804 30 L CB 0.971 42.993 42.059 -0.062 0.000 1.197 30 L HN 0.634 nan 8.230 nan 0.000 0.431 31 G N 4.535 113.393 108.800 0.096 0.000 2.372 31 G HA2 0.586 4.544 3.960 -0.003 0.000 0.323 31 G HA3 0.586 4.544 3.960 -0.003 0.000 0.323 31 G C -1.464 173.494 174.900 0.096 0.000 1.152 31 G CA -0.430 44.815 45.100 0.242 0.000 0.906 31 G HN 0.518 nan 8.290 nan 0.000 0.460 32 V N 2.172 122.126 119.914 0.067 0.000 2.459 32 V HA 0.683 4.801 4.120 -0.003 0.000 0.295 32 V C 1.127 177.191 176.094 -0.051 0.000 1.029 32 V CA -0.116 62.123 62.300 -0.102 0.000 0.874 32 V CB 1.250 33.022 31.823 -0.084 0.000 0.985 32 V HN 0.914 nan 8.190 nan 0.000 0.438 33 G N 3.549 112.195 108.800 -0.257 0.000 2.485 33 G HA2 0.521 4.479 3.960 -0.003 0.000 0.260 33 G HA3 0.521 4.479 3.960 -0.003 0.000 0.260 33 G C -0.239 174.648 174.900 -0.021 0.000 1.459 33 G CA -0.109 44.929 45.100 -0.104 0.000 1.060 33 G HN 0.631 nan 8.290 nan 0.000 0.546 34 T N -1.323 113.226 114.554 -0.009 0.000 2.909 34 T HA 0.694 5.042 4.350 -0.003 0.000 0.299 34 T C 0.056 174.748 174.700 -0.014 0.000 1.073 34 T CA 0.603 62.700 62.100 -0.004 0.000 0.999 34 T CB 1.659 70.538 68.868 0.018 0.000 1.098 34 T HN 1.982 nan 8.240 nan 0.000 0.477 35 G N 1.134 109.926 108.800 -0.013 0.000 2.408 35 G HA2 0.054 4.012 3.960 -0.003 0.000 0.682 35 G HA3 0.054 4.012 3.960 -0.003 0.000 0.682 35 G C 0.822 175.718 174.900 -0.006 0.000 1.303 35 G CA 0.310 45.405 45.100 -0.008 0.000 0.966 35 G HN 1.154 nan 8.290 nan 0.000 0.560 36 S N -1.404 114.306 115.700 0.017 0.000 2.383 36 S HA -0.096 4.372 4.470 -0.003 0.000 0.227 36 S C 2.243 176.936 174.600 0.154 0.000 1.026 36 S CA 2.662 60.889 58.200 0.046 0.000 0.981 36 S CB -0.697 62.557 63.200 0.089 0.000 0.818 36 S HN 1.219 nan 8.310 nan 0.000 0.472 37 T N 2.303 116.944 114.554 0.146 0.000 2.708 37 T HA -0.011 4.337 4.350 -0.003 0.000 0.266 37 T C 1.892 176.685 174.700 0.155 0.000 1.037 37 T CA 1.421 63.630 62.100 0.182 0.000 1.146 37 T CB -0.668 68.230 68.868 0.050 0.000 0.865 37 T HN 0.268 nan 8.240 nan 0.000 0.435 38 V N 1.510 121.451 119.914 0.046 0.000 2.490 38 V HA -0.091 4.027 4.120 -0.003 0.000 0.250 38 V C 2.839 178.925 176.094 -0.014 0.000 1.061 38 V CA 1.776 64.073 62.300 -0.005 0.000 1.064 38 V CB -1.329 30.464 31.823 -0.051 0.000 0.670 38 V HN 0.626 nan 8.190 nan 0.000 0.461 39 G N -0.547 108.223 108.800 -0.051 0.000 2.469 39 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 39 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 39 G C 1.407 176.174 174.900 -0.222 0.000 1.136 39 G CA 0.948 45.945 45.100 -0.172 0.000 0.759 39 G HN 0.507 nan 8.290 nan 0.000 0.562 40 F N -0.126 119.816 119.950 -0.012 0.000 2.259 40 F HA 0.160 4.685 4.527 -0.003 0.000 0.298 40 F C 2.353 178.150 175.800 -0.004 0.000 1.088 40 F CA 0.644 58.642 58.000 -0.004 0.000 1.358 40 F CB -0.371 38.624 39.000 -0.008 0.000 1.040 40 F HN 0.142 nan 8.300 nan 0.000 0.505 41 L N 0.252 121.554 121.223 0.132 0.000 2.027 41 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 41 L C 2.140 179.019 176.870 0.014 0.000 1.074 41 L CA 1.693 56.559 54.840 0.044 0.000 0.745 41 L CB -0.609 41.436 42.059 -0.022 0.000 0.898 41 L HN 0.088 nan 8.230 nan 0.000 0.433 42 I N -0.249 120.313 120.570 -0.013 0.000 2.163 42 I HA -0.315 3.854 4.170 -0.003 0.000 0.243 42 I C 2.521 178.673 176.117 0.058 0.000 1.085 42 I CA 1.555 62.843 61.300 -0.019 0.000 1.347 42 I CB -0.313 37.669 38.000 -0.029 0.000 1.044 42 I HN 0.370 nan 8.210 nan 0.000 0.408 43 E N 0.970 121.201 120.200 0.051 0.000 2.085 43 E HA -0.298 4.050 4.350 -0.003 0.000 0.194 43 E C 1.918 178.597 176.600 0.131 0.000 0.994 43 E CA 1.537 57.985 56.400 0.080 0.000 0.801 43 E CB -0.063 29.665 29.700 0.046 0.000 0.743 43 E HN 0.348 nan 8.360 nan 0.000 0.453 44 E N -0.332 119.953 120.200 0.143 0.000 2.274 44 E HA -0.037 4.312 4.350 -0.003 0.000 0.194 44 E C 1.683 178.447 176.600 0.273 0.000 0.996 44 E CA 0.448 56.962 56.400 0.191 0.000 0.840 44 E CB -0.185 29.625 29.700 0.184 0.000 0.772 44 E HN 0.347 nan 8.360 nan 0.000 0.491 45 L N -0.213 121.144 121.223 0.224 0.000 2.353 45 L HA -0.121 4.218 4.340 -0.003 0.000 0.220 45 L C 1.855 179.015 176.870 0.484 0.000 1.133 45 L CA 0.376 55.380 54.840 0.274 0.000 0.798 45 L CB -0.282 41.747 42.059 -0.050 0.000 0.922 45 L HN 0.119 nan 8.230 nan 0.000 0.445 46 V N -0.632 119.506 119.914 0.373 0.000 2.759 46 V HA -0.188 3.930 4.120 -0.003 0.000 0.256 46 V C 1.805 177.980 176.094 0.134 0.000 1.080 46 V CA 1.287 63.730 62.300 0.239 0.000 1.101 46 V CB -0.672 31.223 31.823 0.120 0.000 0.698 46 V HN 0.519 nan 8.190 nan 0.000 0.477 47 N N -0.818 117.946 118.700 0.107 0.000 2.467 47 N HA 0.008 4.746 4.740 -0.003 0.000 0.184 47 N C 0.737 176.041 175.510 -0.343 0.000 1.106 47 N CA 0.722 53.683 53.050 -0.148 0.000 0.892 47 N CB 0.078 38.401 38.487 -0.272 0.000 0.969 47 N HN 0.625 nan 8.380 nan 0.000 0.454 48 Y N -0.443 119.920 120.300 0.105 0.000 2.682 48 Y HA 0.353 4.901 4.550 -0.003 0.000 0.251 48 Y C 1.530 177.511 175.900 0.136 0.000 1.172 48 Y CA -0.600 57.557 58.100 0.094 0.000 1.186 48 Y CB 0.418 38.917 38.460 0.065 0.000 1.216 48 Y HN -0.169 nan 8.280 nan 0.000 0.540 49 R N 1.038 121.695 120.500 0.261 0.000 2.133 49 R HA -0.218 4.120 4.340 -0.003 0.000 0.245 49 R C 1.537 177.945 176.300 0.180 0.000 1.137 49 R CA 2.169 58.419 56.100 0.251 0.000 0.947 49 R CB -0.448 29.911 30.300 0.098 0.000 0.865 49 R HN 0.523 nan 8.270 nan 0.000 0.437 50 D N 0.322 120.791 120.400 0.115 0.000 2.350 50 D HA -0.142 4.496 4.640 -0.003 0.000 0.216 50 D C 0.986 177.345 176.300 0.099 0.000 0.968 50 D CA 0.983 55.034 54.000 0.085 0.000 0.894 50 D CB -0.022 40.808 40.800 0.050 0.000 0.909 50 D HN 0.170 nan 8.370 nan 0.000 0.520 51 K N 0.116 120.598 120.400 0.136 0.000 2.354 51 K HA 0.235 4.554 4.320 -0.003 0.000 0.194 51 K C 0.761 177.429 176.600 0.114 0.000 1.038 51 K CA -0.127 56.235 56.287 0.126 0.000 1.052 51 K CB 1.278 33.876 32.500 0.163 0.000 0.861 51 K HN 0.266 nan 8.250 nan 0.000 0.535 52 I N 2.368 123.023 120.570 0.142 0.000 2.310 52 I HA 0.134 4.302 4.170 -0.003 0.000 0.287 52 I C 1.082 177.275 176.117 0.127 0.000 1.073 52 I CA -0.241 61.131 61.300 0.119 0.000 1.216 52 I CB 0.957 39.027 38.000 0.116 0.000 1.415 52 I HN -0.101 nan 8.210 nan 0.000 0.480 53 K N 2.737 123.191 120.400 0.090 0.000 2.031 53 K HA 0.042 4.360 4.320 -0.003 0.000 0.205 53 K C 0.254 176.906 176.600 0.088 0.000 1.049 53 K CA 1.049 57.385 56.287 0.082 0.000 0.939 53 K CB 0.071 32.607 32.500 0.060 0.000 0.717 53 K HN 0.507 nan 8.250 nan 0.000 0.438 54 T N 0.878 115.477 114.554 0.076 0.000 2.886 54 T HA 0.425 4.774 4.350 -0.003 0.000 0.292 54 T C -0.903 173.831 174.700 0.057 0.000 1.012 54 T CA -0.789 61.357 62.100 0.077 0.000 0.982 54 T CB 2.607 71.519 68.868 0.074 0.000 1.018 54 T HN -0.253 nan 8.240 nan 0.000 0.451 55 V N 2.764 122.715 119.914 0.061 0.000 2.487 55 V HA 0.550 4.668 4.120 -0.003 0.000 0.298 55 V C -0.351 175.770 176.094 0.044 0.000 1.028 55 V CA -0.795 61.517 62.300 0.019 0.000 0.860 55 V CB 1.780 33.588 31.823 -0.025 0.000 0.991 55 V HN 0.760 nan 8.190 nan 0.000 0.427 56 V N 3.400 123.336 119.914 0.037 0.000 2.483 56 V HA 0.587 4.705 4.120 -0.003 0.000 0.295 56 V C 0.222 176.345 176.094 0.049 0.000 1.035 56 V CA -0.233 62.091 62.300 0.040 0.000 0.896 56 V CB 1.968 33.808 31.823 0.027 0.000 0.986 56 V HN 0.886 nan 8.190 nan 0.000 0.447 57 S N 2.127 117.851 115.700 0.039 0.000 2.501 57 S HA 0.381 4.849 4.470 -0.003 0.000 0.301 57 S C 1.028 175.658 174.600 0.050 0.000 1.096 57 S CA 0.028 58.256 58.200 0.048 0.000 1.063 57 S CB 1.739 64.959 63.200 0.033 0.000 1.042 57 S HN 0.962 nan 8.310 nan 0.000 0.494 58 S N 2.250 118.001 115.700 0.084 0.000 2.548 58 S HA 0.249 4.717 4.470 -0.003 0.000 0.215 58 S C 0.435 175.062 174.600 0.045 0.000 0.976 58 S CA 0.188 58.432 58.200 0.072 0.000 0.908 58 S CB -0.413 62.881 63.200 0.157 0.000 0.781 58 S HN 1.023 nan 8.310 nan 0.000 0.519 59 S N -0.478 115.244 115.700 0.037 0.000 2.550 59 S HA 0.507 4.976 4.470 -0.003 0.000 0.270 59 S C 0.058 174.672 174.600 0.022 0.000 1.145 59 S CA -0.761 57.455 58.200 0.026 0.000 0.852 59 S CB 1.343 64.559 63.200 0.027 0.000 1.119 59 S HN -0.088 nan 8.310 nan 0.000 0.465 60 E N 1.376 121.587 120.200 0.019 0.000 2.110 60 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 60 E C 1.344 177.955 176.600 0.018 0.000 0.988 60 E CA 1.817 58.229 56.400 0.019 0.000 0.804 60 E CB -0.438 29.273 29.700 0.017 0.000 0.745 60 E HN 0.897 nan 8.360 nan 0.000 0.458 61 D N 0.307 120.716 120.400 0.015 0.000 2.123 61 D HA -0.114 4.524 4.640 -0.003 0.000 0.196 61 D C 1.856 178.161 176.300 0.009 0.000 0.992 61 D CA 1.636 55.642 54.000 0.010 0.000 0.833 61 D CB 0.013 40.817 40.800 0.007 0.000 0.954 61 D HN -0.069 nan 8.370 nan 0.000 0.455 62 S N -1.206 114.500 115.700 0.011 0.000 2.406 62 S HA -0.086 4.383 4.470 -0.003 0.000 0.228 62 S C 1.982 176.593 174.600 0.019 0.000 1.020 62 S CA 1.280 59.484 58.200 0.008 0.000 0.965 62 S CB -0.331 62.872 63.200 0.005 0.000 0.798 62 S HN 0.376 nan 8.310 nan 0.000 0.488 63 T N 2.362 116.932 114.554 0.026 0.000 2.746 63 T HA -0.062 4.287 4.350 -0.003 0.000 0.267 63 T C 1.888 176.615 174.700 0.045 0.000 1.039 63 T CA 1.018 63.141 62.100 0.039 0.000 1.142 63 T CB -0.155 68.735 68.868 0.037 0.000 0.866 63 T HN 0.358 nan 8.240 nan 0.000 0.444 64 R N 1.018 121.538 120.500 0.033 0.000 2.081 64 R HA -0.035 4.303 4.340 -0.003 0.000 0.235 64 R C 2.574 178.897 176.300 0.037 0.000 1.131 64 R CA 1.241 57.360 56.100 0.032 0.000 0.960 64 R CB -0.169 30.144 30.300 0.021 0.000 0.856 64 R HN 0.399 nan 8.270 nan 0.000 0.436 65 K N 0.598 121.017 120.400 0.033 0.000 2.057 65 K HA -0.092 4.227 4.320 -0.003 0.000 0.206 65 K C 2.170 178.819 176.600 0.081 0.000 1.050 65 K CA 1.122 57.432 56.287 0.037 0.000 0.935 65 K CB -0.158 32.349 32.500 0.013 0.000 0.715 65 K HN 0.110 nan 8.250 nan 0.000 0.439 66 L N 1.136 122.416 121.223 0.094 0.000 2.083 66 L HA -0.187 4.152 4.340 -0.003 0.000 0.209 66 L C 2.197 179.209 176.870 0.236 0.000 1.083 66 L CA 1.386 56.335 54.840 0.182 0.000 0.752 66 L CB -0.214 41.906 42.059 0.101 0.000 0.899 66 L HN 0.108 nan 8.230 nan 0.000 0.433 67 K N -0.307 120.174 120.400 0.135 0.000 2.228 67 K HA 0.014 4.332 4.320 -0.003 0.000 0.202 67 K C 2.136 178.773 176.600 0.061 0.000 1.051 67 K CA 0.858 57.205 56.287 0.099 0.000 0.960 67 K CB -0.070 32.471 32.500 0.070 0.000 0.743 67 K HN 0.242 nan 8.250 nan 0.000 0.458 68 A N 0.845 123.700 122.820 0.059 0.000 2.067 68 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 68 A C 1.668 179.266 177.584 0.023 0.000 1.158 68 A CA 1.046 53.103 52.037 0.033 0.000 0.661 68 A CB -0.196 18.822 19.000 0.029 0.000 0.801 68 A HN 0.178 nan 8.150 nan 0.000 0.452 69 L N -1.207 120.048 121.223 0.054 0.000 2.700 69 L HA 0.295 4.633 4.340 -0.003 0.000 0.234 69 L C 1.424 178.179 176.870 -0.191 0.000 1.156 69 L CA 0.464 55.302 54.840 -0.003 0.000 0.946 69 L CB 0.193 42.334 42.059 0.137 0.000 1.216 69 L HN 0.502 nan 8.230 nan 0.000 0.493 70 G N -0.391 108.341 108.800 -0.113 0.000 2.143 70 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.248 70 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.248 70 G C 0.085 174.850 174.900 -0.225 0.000 0.991 70 G CA -0.255 44.743 45.100 -0.170 0.000 0.689 70 G HN 0.174 nan 8.290 nan 0.000 0.522 71 F N 0.674 120.637 119.950 0.021 0.000 2.389 71 F HA 0.484 5.009 4.527 -0.003 0.000 0.337 71 F C 0.760 176.577 175.800 0.028 0.000 1.112 71 F CA -0.849 57.167 58.000 0.027 0.000 1.192 71 F CB 0.952 39.971 39.000 0.031 0.000 1.185 71 F HN -0.002 nan 8.300 nan 0.000 0.552 72 D N 2.354 122.891 120.400 0.230 0.000 2.365 72 D HA 0.228 4.866 4.640 -0.003 0.000 0.237 72 D C -0.837 175.552 176.300 0.149 0.000 1.190 72 D CA -0.062 54.025 54.000 0.145 0.000 0.867 72 D CB 0.717 41.577 40.800 0.100 0.000 1.050 72 D HN 0.137 nan 8.370 nan 0.000 0.491 73 V N 4.588 124.580 119.914 0.130 0.000 2.461 73 V HA 0.247 4.366 4.120 -0.003 0.000 0.275 73 V C 0.368 176.542 176.094 0.134 0.000 1.047 73 V CA -0.571 61.796 62.300 0.113 0.000 0.955 73 V CB 1.441 33.319 31.823 0.092 0.000 0.988 73 V HN 0.319 nan 8.190 nan 0.000 0.471 74 V N 4.179 124.181 119.914 0.148 0.000 2.448 74 V HA 0.270 4.389 4.120 -0.003 0.000 0.295 74 V C -0.040 176.145 176.094 0.153 0.000 1.025 74 V CA -0.772 61.684 62.300 0.259 0.000 0.859 74 V CB 1.989 33.970 31.823 0.263 0.000 0.988 74 V HN 1.006 nan 8.190 nan 0.000 0.431 75 D N 2.700 123.135 120.400 0.059 0.000 2.488 75 D HA -0.018 4.620 4.640 -0.003 0.000 0.238 75 D C 0.986 177.067 176.300 -0.364 0.000 1.138 75 D CA -0.074 53.739 54.000 -0.312 0.000 0.873 75 D CB 1.010 41.416 40.800 -0.656 0.000 1.183 75 D HN 0.420 nan 8.370 nan 0.000 0.458 76 L N 4.302 125.392 121.223 -0.222 0.000 2.187 76 L HA -0.147 4.191 4.340 -0.003 0.000 0.213 76 L C 1.583 178.349 176.870 -0.173 0.000 1.100 76 L CA 1.605 56.355 54.840 -0.149 0.000 0.765 76 L CB -0.635 41.354 42.059 -0.117 0.000 0.904 76 L HN 0.525 nan 8.230 nan 0.000 0.437 77 N N -0.694 117.837 118.700 -0.281 0.000 2.166 77 N HA -0.218 4.521 4.740 -0.003 0.000 0.186 77 N C 1.542 176.979 175.510 -0.121 0.000 1.019 77 N CA 1.974 54.895 53.050 -0.214 0.000 0.856 77 N CB -0.219 38.127 38.487 -0.234 0.000 0.993 77 N HN 0.663 nan 8.380 nan 0.000 0.426 78 Y N -1.422 118.877 120.300 -0.002 0.000 2.462 78 Y HA 0.593 5.142 4.550 -0.003 0.000 0.261 78 Y C 2.036 177.938 175.900 0.004 0.000 1.146 78 Y CA -0.457 57.644 58.100 0.002 0.000 1.283 78 Y CB -0.632 37.830 38.460 0.004 0.000 1.090 78 Y HN -0.102 nan 8.280 nan 0.000 0.526 79 A N 0.964 123.895 122.820 0.185 0.000 1.930 79 A HA 0.392 4.711 4.320 -0.003 0.000 0.215 79 A C 2.327 179.949 177.584 0.063 0.000 1.176 79 A CA 1.948 54.059 52.037 0.124 0.000 0.632 79 A CB -1.187 17.863 19.000 0.082 0.000 0.819 79 A HN 0.801 nan 8.150 nan 0.000 0.445 80 G N -1.054 107.762 108.800 0.027 0.000 5.259 80 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.288 80 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.288 80 G C 0.178 175.075 174.900 -0.005 0.000 1.534 80 G CA 0.423 45.529 45.100 0.011 0.000 1.031 80 G HN 0.814 nan 8.290 nan 0.000 0.724 81 E N 0.247 120.450 120.200 0.005 0.000 2.256 81 E HA 0.624 4.972 4.350 -0.003 0.000 0.268 81 E C -0.315 176.291 176.600 0.008 0.000 0.877 81 E CA -0.815 55.584 56.400 -0.002 0.000 0.757 81 E CB 1.431 31.133 29.700 0.003 0.000 1.183 81 E HN 0.421 nan 8.360 nan 0.000 0.418 82 I N 4.217 124.788 120.570 0.001 0.000 2.441 82 I HA 0.018 4.186 4.170 -0.003 0.000 0.287 82 I C 0.766 176.905 176.117 0.038 0.000 1.049 82 I CA -0.187 61.127 61.300 0.024 0.000 1.381 82 I CB 0.824 38.838 38.000 0.023 0.000 1.409 82 I HN 0.638 nan 8.210 nan 0.000 0.523 83 D N 4.422 124.849 120.400 0.045 0.000 2.120 83 D HA 0.027 4.666 4.640 -0.003 0.000 0.202 83 D C 0.142 176.480 176.300 0.062 0.000 0.972 83 D CA 1.471 55.498 54.000 0.045 0.000 0.837 83 D CB 0.292 41.113 40.800 0.036 0.000 0.989 83 D HN 0.154 nan 8.370 nan 0.000 0.469 84 L N 0.352 121.618 121.223 0.071 0.000 2.441 84 L HA 0.304 4.643 4.340 -0.003 0.000 0.270 84 L C -1.751 175.201 176.870 0.138 0.000 0.973 84 L CA -0.950 53.941 54.840 0.086 0.000 0.842 84 L CB 1.693 43.768 42.059 0.026 0.000 1.239 84 L HN -0.119 nan 8.230 nan 0.000 0.406 85 Y N 5.654 125.990 120.300 0.060 0.000 2.331 85 Y HA 0.756 5.305 4.550 -0.002 0.000 0.338 85 Y C -0.808 175.194 175.900 0.168 0.000 0.992 85 Y CA -0.639 57.495 58.100 0.056 0.000 1.121 85 Y CB 1.194 39.639 38.460 -0.024 0.000 1.184 85 Y HN 0.552 nan 8.280 nan 0.000 0.469 86 I N 6.310 126.596 120.570 -0.473 0.000 2.436 86 I HA 0.391 4.559 4.170 -0.003 0.000 0.289 86 I C -1.055 174.750 176.117 -0.521 0.000 1.010 86 I CA -0.536 60.575 61.300 -0.315 0.000 1.098 86 I CB 1.751 39.635 38.000 -0.194 0.000 1.266 86 I HN 0.594 nan 8.210 nan 0.000 0.434 87 D N 3.117 123.392 120.400 -0.208 0.000 2.622 87 D HA 0.561 5.199 4.640 -0.003 0.000 0.255 87 D C -0.516 175.784 176.300 0.000 0.000 1.246 87 D CA -0.180 53.736 54.000 -0.140 0.000 0.795 87 D CB 2.448 43.178 40.800 -0.117 0.000 1.369 87 D HN 0.577 nan 8.370 nan 0.000 0.425 88 G N -0.607 108.174 108.800 -0.032 0.000 2.568 88 G HA2 0.784 4.742 3.960 -0.003 0.000 0.293 88 G HA3 0.784 4.742 3.960 -0.003 0.000 0.293 88 G C -1.034 173.818 174.900 -0.079 0.000 1.347 88 G CA 0.027 45.095 45.100 -0.053 0.000 1.039 88 G HN 0.611 nan 8.290 nan 0.000 0.523 89 A N -1.641 121.101 122.820 -0.130 0.000 2.609 89 A HA 0.628 4.946 4.320 -0.003 0.000 0.291 89 A C 0.087 177.513 177.584 -0.262 0.000 1.096 89 A CA -0.387 51.533 52.037 -0.194 0.000 0.684 89 A CB 1.130 20.026 19.000 -0.174 0.000 1.282 89 A HN 0.419 nan 8.150 nan 0.000 0.412 90 D N 0.132 120.305 120.400 -0.379 0.000 2.240 90 D HA 0.096 4.735 4.640 -0.003 0.000 0.206 90 D C -0.041 175.948 176.300 -0.519 0.000 0.963 90 D CA 1.271 54.861 54.000 -0.684 0.000 0.863 90 D CB 0.588 40.645 40.800 -1.237 0.000 0.973 90 D HN 0.639 nan 8.370 nan 0.000 0.501 91 E N -0.739 119.279 120.200 -0.303 0.000 2.366 91 E HA 0.373 4.722 4.350 -0.003 0.000 0.278 91 E C -1.592 174.944 176.600 -0.107 0.000 0.923 91 E CA -0.549 55.755 56.400 -0.160 0.000 0.761 91 E CB 3.209 32.861 29.700 -0.080 0.000 1.231 91 E HN -0.054 nan 8.360 nan 0.000 0.443 92 C N 3.549 122.801 119.300 -0.080 0.000 2.431 92 C HA 0.486 4.944 4.460 -0.003 0.000 0.321 92 C C -0.206 174.756 174.990 -0.045 0.000 1.202 92 C CA -0.609 58.372 59.018 -0.062 0.000 1.398 92 C CB -0.324 27.365 27.740 -0.085 0.000 2.047 92 C HN 0.920 nan 8.230 nan 0.000 0.465 93 N N 3.578 122.263 118.700 -0.025 0.000 2.452 93 N HA 0.250 4.988 4.740 -0.003 0.000 0.296 93 N C 0.533 175.995 175.510 -0.079 0.000 1.304 93 N CA -0.295 52.734 53.050 -0.035 0.000 0.956 93 N CB 0.146 38.633 38.487 -0.001 0.000 1.106 93 N HN 0.641 nan 8.380 nan 0.000 0.555 94 N N -1.639 116.967 118.700 -0.157 0.000 2.467 94 N HA -0.048 4.690 4.740 -0.003 0.000 0.184 94 N C -0.172 175.125 175.510 -0.355 0.000 1.106 94 N CA 0.568 53.455 53.050 -0.273 0.000 0.892 94 N CB -0.151 38.121 38.487 -0.359 0.000 0.969 94 N HN 0.590 nan 8.380 nan 0.000 0.454 95 H N 0.086 119.152 119.070 -0.007 0.000 2.512 95 H HA 0.272 4.827 4.556 -0.003 0.000 0.276 95 H C -0.171 175.154 175.328 -0.005 0.000 1.126 95 H CA -0.245 55.801 56.048 -0.003 0.000 1.060 95 H CB 0.423 30.189 29.762 0.006 0.000 1.646 95 H HN -0.091 nan 8.280 nan 0.000 0.571 96 K N 0.604 121.033 120.400 0.049 0.000 3.088 96 K HA -0.222 4.096 4.320 -0.003 0.000 0.273 96 K C -0.761 175.868 176.600 0.048 0.000 1.111 96 K CA 0.674 56.965 56.287 0.007 0.000 0.803 96 K CB -1.207 31.281 32.500 -0.020 0.000 1.226 96 K HN 0.581 nan 8.250 nan 0.000 0.485 97 E N 0.721 120.972 120.200 0.084 0.000 2.249 97 E HA 0.467 4.815 4.350 -0.003 0.000 0.280 97 E C -0.079 176.573 176.600 0.088 0.000 1.016 97 E CA -0.452 56.017 56.400 0.116 0.000 0.830 97 E CB 1.018 30.792 29.700 0.125 0.000 1.081 97 E HN 0.135 nan 8.360 nan 0.000 0.395 98 L N 2.905 124.205 121.223 0.127 0.000 2.323 98 L HA 0.581 4.919 4.340 -0.003 0.000 0.265 98 L C -0.322 176.589 176.870 0.069 0.000 1.012 98 L CA -1.003 53.867 54.840 0.051 0.000 0.820 98 L CB 1.436 43.486 42.059 -0.015 0.000 1.334 98 L HN 0.403 nan 8.230 nan 0.000 0.427 99 I N 1.668 122.230 120.570 -0.013 0.000 2.354 99 I HA 0.393 4.561 4.170 -0.003 0.000 0.292 99 I C -0.357 175.686 176.117 -0.123 0.000 0.989 99 I CA -0.419 60.882 61.300 0.003 0.000 1.188 99 I CB 1.598 39.620 38.000 0.036 0.000 1.342 99 I HN 0.564 nan 8.210 nan 0.000 0.457 100 K N 3.121 123.463 120.400 -0.097 0.000 2.443 100 K HA 0.703 5.021 4.320 -0.003 0.000 0.251 100 K C 0.174 176.774 176.600 -0.000 0.000 0.972 100 K CA -0.587 55.583 56.287 -0.194 0.000 0.833 100 K CB 2.265 34.404 32.500 -0.601 0.000 1.317 100 K HN 0.778 nan 8.250 nan 0.000 0.441 101 G N -0.020 108.780 108.800 -0.000 0.000 2.183 101 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.168 101 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.168 101 G C 0.803 175.760 174.900 0.095 0.000 1.008 101 G CA 0.034 45.178 45.100 0.072 0.000 0.677 101 G HN 0.781 nan 8.290 nan 0.000 0.498 102 G N 0.779 109.646 108.800 0.112 0.000 2.450 102 G HA2 0.184 4.142 3.960 -0.003 0.000 0.220 102 G HA3 0.184 4.142 3.960 -0.003 0.000 0.220 102 G C 1.565 176.529 174.900 0.107 0.000 1.130 102 G CA 1.578 46.793 45.100 0.191 0.000 0.760 102 G HN 1.465 nan 8.290 nan 0.000 0.557 103 G N -0.998 107.836 108.800 0.057 0.000 3.088 103 G HA2 0.417 4.375 3.960 -0.003 0.000 0.212 103 G HA3 0.417 4.375 3.960 -0.003 0.000 0.212 103 G C 1.081 176.005 174.900 0.039 0.000 1.173 103 G CA 0.869 45.993 45.100 0.040 0.000 0.779 103 G HN 1.360 nan 8.290 nan 0.000 0.540 104 A N -1.629 121.221 122.820 0.050 0.000 3.021 104 A HA -0.037 4.282 4.320 -0.003 0.000 0.257 104 A C 1.629 179.243 177.584 0.049 0.000 1.277 104 A CA 1.393 53.459 52.037 0.049 0.000 1.012 104 A CB -1.631 17.391 19.000 0.037 0.000 1.147 104 A HN 1.590 nan 8.150 nan 0.000 0.861 105 A N -0.225 122.626 122.820 0.051 0.000 2.500 105 A HA 0.548 4.866 4.320 -0.003 0.000 0.267 105 A C 1.554 179.185 177.584 0.078 0.000 1.290 105 A CA 0.664 52.733 52.037 0.054 0.000 0.928 105 A CB -0.801 18.226 19.000 0.046 0.000 1.066 105 A HN 1.713 nan 8.150 nan 0.000 0.516 106 L N -2.609 118.675 121.223 0.102 0.000 2.043 106 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 106 L C 2.044 179.012 176.870 0.163 0.000 1.075 106 L CA 2.310 57.261 54.840 0.184 0.000 0.752 106 L CB -1.711 40.476 42.059 0.212 0.000 0.891 106 L HN 0.124 nan 8.230 nan 0.000 0.432 107 T N 0.107 114.708 114.554 0.077 0.000 2.622 107 T HA -0.138 4.211 4.350 -0.003 0.000 0.266 107 T C 2.065 176.760 174.700 -0.008 0.000 1.047 107 T CA 2.044 64.156 62.100 0.020 0.000 1.159 107 T CB -0.223 68.650 68.868 0.008 0.000 0.863 107 T HN 0.381 nan 8.240 nan 0.000 0.422 108 R N 0.747 121.247 120.500 0.000 0.000 2.115 108 R HA -0.027 4.311 4.340 -0.003 0.000 0.230 108 R C 2.527 178.795 176.300 -0.054 0.000 1.111 108 R CA 1.135 57.217 56.100 -0.031 0.000 0.976 108 R CB -0.153 30.139 30.300 -0.014 0.000 0.870 108 R HN 0.566 nan 8.270 nan 0.000 0.445 109 E N 0.661 120.874 120.200 0.021 0.000 2.051 109 E HA -0.205 4.144 4.350 -0.003 0.000 0.192 109 E C 1.898 178.476 176.600 -0.037 0.000 0.991 109 E CA 1.098 57.520 56.400 0.036 0.000 0.799 109 E CB 0.011 29.817 29.700 0.178 0.000 0.748 109 E HN 0.178 nan 8.360 nan 0.000 0.449 110 K N 0.733 121.171 120.400 0.062 0.000 2.097 110 K HA -0.126 4.192 4.320 -0.003 0.000 0.206 110 K C 2.039 178.476 176.600 -0.272 0.000 1.049 110 K CA 0.897 57.050 56.287 -0.223 0.000 0.933 110 K CB -0.004 32.234 32.500 -0.435 0.000 0.717 110 K HN 0.060 nan 8.250 nan 0.000 0.442 111 I N 0.287 120.732 120.570 -0.208 0.000 2.179 111 I HA -0.371 3.798 4.170 -0.003 0.000 0.242 111 I C 2.353 178.311 176.117 -0.265 0.000 1.088 111 I CA 0.907 62.087 61.300 -0.200 0.000 1.357 111 I CB -0.303 37.611 38.000 -0.144 0.000 1.051 111 I HN 0.299 nan 8.210 nan 0.000 0.409 112 C N 0.111 119.191 119.300 -0.367 0.000 2.413 112 C HA -0.147 4.311 4.460 -0.003 0.000 0.276 112 C C 2.906 177.488 174.990 -0.680 0.000 1.248 112 C CA 0.680 59.358 59.018 -0.568 0.000 1.742 112 C CB -0.802 26.396 27.740 -0.904 0.000 2.017 112 C HN 0.363 nan 8.230 nan 0.000 0.481 113 V N 1.397 120.869 119.914 -0.735 0.000 2.295 113 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 113 V C 2.742 178.687 176.094 -0.249 0.000 1.049 113 V CA 2.258 64.246 62.300 -0.520 0.000 1.024 113 V CB -1.369 30.197 31.823 -0.428 0.000 0.648 113 V HN 0.605 nan 8.190 nan 0.000 0.447 114 A N 0.011 122.694 122.820 -0.229 0.000 1.948 114 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 114 A C 2.180 179.694 177.584 -0.116 0.000 1.177 114 A CA 2.252 54.199 52.037 -0.150 0.000 0.636 114 A CB -0.651 18.256 19.000 -0.155 0.000 0.815 114 A HN 0.663 nan 8.150 nan 0.000 0.449 115 A N -1.455 121.278 122.820 -0.144 0.000 2.275 115 A HA 0.627 4.946 4.320 -0.003 0.000 0.212 115 A C 1.008 178.548 177.584 -0.074 0.000 1.201 115 A CA 0.666 52.642 52.037 -0.102 0.000 0.843 115 A CB -0.604 18.330 19.000 -0.110 0.000 0.873 115 A HN 0.973 nan 8.150 nan 0.000 0.492 116 A N -0.174 122.601 122.820 -0.075 0.000 2.305 116 A HA 0.572 4.890 4.320 -0.003 0.000 0.322 116 A C 0.870 178.477 177.584 0.038 0.000 1.187 116 A CA -0.554 51.479 52.037 -0.007 0.000 0.825 116 A CB 0.656 19.665 19.000 0.016 0.000 1.164 116 A HN 0.302 nan 8.150 nan 0.000 0.498 117 K N 0.690 121.120 120.400 0.051 0.000 2.057 117 K HA -0.006 4.312 4.320 -0.003 0.000 0.206 117 K C 0.051 176.699 176.600 0.080 0.000 1.050 117 K CA 1.045 57.363 56.287 0.053 0.000 0.935 117 K CB 0.025 32.550 32.500 0.042 0.000 0.715 117 K HN 0.450 nan 8.250 nan 0.000 0.439 118 K N 0.640 121.106 120.400 0.110 0.000 2.471 118 K HA 0.198 4.517 4.320 -0.003 0.000 0.252 118 K C -1.539 175.215 176.600 0.257 0.000 0.938 118 K CA -0.643 55.729 56.287 0.141 0.000 0.796 118 K CB 1.680 34.233 32.500 0.089 0.000 1.161 118 K HN -0.136 nan 8.250 nan 0.000 0.425 119 F N 5.046 125.049 119.950 0.089 0.000 2.375 119 F HA 0.479 5.004 4.527 -0.003 0.000 0.361 119 F C -0.611 175.230 175.800 0.067 0.000 1.117 119 F CA -1.529 56.553 58.000 0.137 0.000 1.037 119 F CB 0.398 39.509 39.000 0.185 0.000 1.192 119 F HN 0.358 nan 8.300 nan 0.000 0.452 120 I N 6.739 127.391 120.570 0.137 0.000 2.321 120 I HA 0.206 4.375 4.170 -0.003 0.000 0.291 120 I C -0.434 175.515 176.117 -0.281 0.000 0.998 120 I CA -0.622 60.584 61.300 -0.156 0.000 1.227 120 I CB 1.194 39.154 38.000 -0.067 0.000 1.368 120 I HN 0.599 nan 8.210 nan 0.000 0.466 121 C N 8.678 127.670 119.300 -0.513 0.000 2.295 121 C HA 0.618 5.077 4.460 -0.003 0.000 0.331 121 C C 0.173 175.045 174.990 -0.197 0.000 1.280 121 C CA -0.615 58.180 59.018 -0.372 0.000 1.746 121 C CB -0.583 26.851 27.740 -0.511 0.000 2.328 121 C HN 0.687 nan 8.230 nan 0.000 0.521 122 I N 6.986 127.483 120.570 -0.122 0.000 2.362 122 I HA 0.721 4.889 4.170 -0.003 0.000 0.289 122 I C -0.373 175.691 176.117 -0.089 0.000 0.994 122 I CA -0.467 60.774 61.300 -0.099 0.000 1.158 122 I CB 0.943 38.897 38.000 -0.076 0.000 1.315 122 I HN 0.705 nan 8.210 nan 0.000 0.451 123 I N 2.038 122.553 120.570 -0.092 0.000 2.969 123 I HA 0.694 4.862 4.170 -0.003 0.000 0.307 123 I C -1.099 174.971 176.117 -0.080 0.000 1.149 123 I CA -0.810 60.437 61.300 -0.088 0.000 1.008 123 I CB 2.291 40.231 38.000 -0.100 0.000 1.232 123 I HN 0.720 nan 8.210 nan 0.000 0.435 124 D N 1.566 121.922 120.400 -0.074 0.000 2.388 124 D HA 0.143 4.782 4.640 -0.003 0.000 0.254 124 D C 0.603 176.866 176.300 -0.062 0.000 1.111 124 D CA -0.644 53.315 54.000 -0.068 0.000 0.993 124 D CB 1.329 42.091 40.800 -0.064 0.000 1.118 124 D HN 0.786 nan 8.370 nan 0.000 0.502 125 E N -0.327 119.841 120.200 -0.053 0.000 2.333 125 E HA -0.211 4.138 4.350 -0.003 0.000 0.198 125 E C 1.419 177.995 176.600 -0.040 0.000 1.007 125 E CA 1.008 57.380 56.400 -0.047 0.000 0.845 125 E CB -0.004 29.672 29.700 -0.040 0.000 0.766 125 E HN 0.555 nan 8.360 nan 0.000 0.507 126 S N 0.093 115.771 115.700 -0.037 0.000 2.481 126 S HA -0.045 4.424 4.470 -0.003 0.000 0.231 126 S C 1.499 176.078 174.600 -0.035 0.000 0.996 126 S CA 0.375 58.560 58.200 -0.026 0.000 0.942 126 S CB 0.060 63.251 63.200 -0.015 0.000 0.768 126 S HN 0.102 nan 8.310 nan 0.000 0.520 127 K N 0.906 121.270 120.400 -0.061 0.000 2.426 127 K HA 0.241 4.560 4.320 -0.003 0.000 0.193 127 K C 0.410 176.967 176.600 -0.073 0.000 1.028 127 K CA 0.261 56.495 56.287 -0.088 0.000 1.047 127 K CB -0.200 32.227 32.500 -0.122 0.000 0.821 127 K HN 0.345 nan 8.250 nan 0.000 0.513 128 K N 2.111 122.477 120.400 -0.056 0.000 2.312 128 K HA 0.141 4.459 4.320 -0.003 0.000 0.287 128 K C -0.426 176.152 176.600 -0.036 0.000 1.062 128 K CA -0.392 55.864 56.287 -0.051 0.000 0.934 128 K CB 0.561 33.030 32.500 -0.052 0.000 1.027 128 K HN -0.058 nan 8.250 nan 0.000 0.478 129 V N 1.066 120.960 119.914 -0.034 0.000 3.141 129 V HA 0.556 4.674 4.120 -0.003 0.000 0.312 129 V C 0.111 176.189 176.094 -0.026 0.000 1.157 129 V CA -0.775 61.514 62.300 -0.019 0.000 1.041 129 V CB 2.248 34.070 31.823 -0.002 0.000 1.071 129 V HN 0.716 nan 8.190 nan 0.000 0.441 130 N N 0.111 118.801 118.700 -0.017 0.000 2.432 130 N HA 0.142 4.880 4.740 -0.003 0.000 0.174 130 N C 0.241 175.746 175.510 -0.009 0.000 1.037 130 N CA 0.938 53.973 53.050 -0.025 0.000 0.892 130 N CB 0.470 38.944 38.487 -0.021 0.000 1.049 130 N HN 0.845 nan 8.380 nan 0.000 0.442 131 T N 1.676 116.235 114.554 0.008 0.000 2.841 131 T HA 0.445 4.794 4.350 -0.003 0.000 0.285 131 T C 0.165 174.883 174.700 0.031 0.000 0.991 131 T CA -0.595 61.519 62.100 0.023 0.000 0.966 131 T CB 2.033 70.916 68.868 0.026 0.000 0.962 131 T HN -0.093 nan 8.240 nan 0.000 0.438 132 L N 2.274 123.521 121.223 0.039 0.000 2.461 132 L HA 0.495 4.833 4.340 -0.003 0.000 0.272 132 L C 1.483 178.385 176.870 0.053 0.000 1.197 132 L CA 0.495 55.364 54.840 0.047 0.000 0.836 132 L CB 0.359 42.451 42.059 0.054 0.000 1.105 132 L HN 1.072 nan 8.230 nan 0.000 0.477 133 G N 1.219 110.059 108.800 0.066 0.000 2.551 133 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.186 133 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.186 133 G C 0.830 175.761 174.900 0.052 0.000 1.002 133 G CA -0.160 44.973 45.100 0.055 0.000 0.723 133 G HN 0.557 nan 8.290 nan 0.000 0.481 134 N N -0.049 118.696 118.700 0.075 0.000 2.188 134 N HA 0.073 4.811 4.740 -0.003 0.000 0.184 134 N C 0.692 176.248 175.510 0.076 0.000 1.018 134 N CA 0.392 53.488 53.050 0.077 0.000 0.858 134 N CB -0.184 38.351 38.487 0.079 0.000 0.989 134 N HN 0.452 nan 8.380 nan 0.000 0.426 135 F N 3.759 123.688 119.950 -0.034 0.000 2.504 135 F HA 0.184 4.709 4.527 -0.003 0.000 0.369 135 F C -1.854 173.849 175.800 -0.162 0.000 1.082 135 F CA -2.177 55.779 58.000 -0.073 0.000 1.216 135 F CB 0.581 39.550 39.000 -0.052 0.000 1.108 135 F HN -0.017 nan 8.300 nan 0.000 0.554 136 P HA -0.043 nan 4.420 nan 0.000 0.265 136 P C -0.734 176.435 177.300 -0.217 0.000 1.193 136 P CA -0.184 62.510 63.100 -0.677 0.000 0.765 136 P CB 0.939 31.830 31.700 -1.349 0.000 0.823 137 L N 6.717 127.868 121.223 -0.119 0.000 2.369 137 L HA 0.337 4.675 4.340 -0.003 0.000 0.279 137 L C -2.421 174.451 176.870 0.003 0.000 1.108 137 L CA -1.937 52.910 54.840 0.012 0.000 0.852 137 L CB -0.091 41.982 42.059 0.023 0.000 1.169 137 L HN 0.212 nan 8.230 nan 0.000 0.452 138 P HA 0.369 nan 4.420 nan 0.000 0.279 138 P C -1.053 176.290 177.300 0.071 0.000 1.239 138 P CA 0.024 63.161 63.100 0.062 0.000 0.789 138 P CB 0.838 32.596 31.700 0.097 0.000 0.933 139 I N 1.366 121.973 120.570 0.061 0.000 2.478 139 I HA 0.283 4.451 4.170 -0.003 0.000 0.287 139 I C 0.338 176.494 176.117 0.065 0.000 1.042 139 I CA -0.798 60.538 61.300 0.060 0.000 1.067 139 I CB 2.088 40.117 38.000 0.048 0.000 1.233 139 I HN 0.281 nan 8.210 nan 0.000 0.431 140 E N 5.560 125.797 120.200 0.061 0.000 2.313 140 E HA 0.545 4.894 4.350 -0.003 0.000 0.276 140 E C -1.500 175.132 176.600 0.053 0.000 1.031 140 E CA -0.385 56.051 56.400 0.059 0.000 0.857 140 E CB 1.495 31.226 29.700 0.051 0.000 1.040 140 E HN 0.356 nan 8.360 nan 0.000 0.408 141 V N 5.753 125.703 119.914 0.060 0.000 2.733 141 V HA 0.196 4.314 4.120 -0.003 0.000 0.306 141 V C -0.368 175.757 176.094 0.051 0.000 1.084 141 V CA -0.951 61.384 62.300 0.059 0.000 0.905 141 V CB 1.897 33.762 31.823 0.071 0.000 1.010 141 V HN 0.703 nan 8.190 nan 0.000 0.424 142 I N 6.580 127.175 120.570 0.041 0.000 2.742 142 I HA 0.065 4.233 4.170 -0.003 0.000 0.287 142 I C -1.042 175.091 176.117 0.028 0.000 1.186 142 I CA -1.244 60.074 61.300 0.030 0.000 1.417 142 I CB 0.720 38.732 38.000 0.020 0.000 1.377 142 I HN 0.472 nan 8.210 nan 0.000 0.556 143 P HA -0.238 nan 4.420 nan 0.000 0.216 143 P C 1.903 179.197 177.300 -0.010 0.000 1.157 143 P CA 1.687 64.790 63.100 0.005 0.000 0.880 143 P CB 0.009 31.712 31.700 0.005 0.000 0.791 144 M N -2.209 117.388 119.600 -0.005 0.000 2.460 144 M HA 0.050 4.528 4.480 -0.003 0.000 0.263 144 M C 1.595 177.899 176.300 0.006 0.000 1.071 144 M CA 2.087 57.381 55.300 -0.010 0.000 1.096 144 M CB -0.448 32.143 32.600 -0.015 0.000 1.408 144 M HN -0.189 nan 8.290 nan 0.000 0.463 145 A N 0.581 123.419 122.820 0.029 0.000 2.308 145 A HA 0.137 4.455 4.320 -0.003 0.000 0.217 145 A C 2.119 179.773 177.584 0.116 0.000 1.216 145 A CA 0.150 52.239 52.037 0.087 0.000 0.864 145 A CB -0.631 18.427 19.000 0.097 0.000 0.902 145 A HN 0.657 nan 8.150 nan 0.000 0.499 146 R N 0.322 120.850 120.500 0.047 0.000 2.094 146 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 146 R C 1.967 178.281 176.300 0.024 0.000 1.137 146 R CA 2.368 58.479 56.100 0.019 0.000 0.943 146 R CB -0.327 29.936 30.300 -0.062 0.000 0.850 146 R HN 0.420 nan 8.270 nan 0.000 0.433 147 S N -0.404 115.309 115.700 0.022 0.000 2.368 147 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 147 S C 1.499 176.126 174.600 0.044 0.000 1.029 147 S CA 1.168 59.380 58.200 0.020 0.000 0.988 147 S CB -0.490 62.719 63.200 0.015 0.000 0.838 147 S HN 0.519 nan 8.310 nan 0.000 0.462 148 Y N 2.154 122.446 120.300 -0.013 0.000 2.128 148 Y HA -0.165 4.383 4.550 -0.002 0.000 0.284 148 Y C 1.859 177.759 175.900 0.001 0.000 1.154 148 Y CA 1.497 59.594 58.100 -0.006 0.000 1.149 148 Y CB -0.378 38.078 38.460 -0.008 0.000 0.976 148 Y HN 0.168 nan 8.280 nan 0.000 0.505 149 I N 0.382 120.885 120.570 -0.111 0.000 2.252 149 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 149 I C 2.752 178.778 176.117 -0.151 0.000 1.102 149 I CA 1.041 62.236 61.300 -0.175 0.000 1.385 149 I CB -0.784 37.227 38.000 0.018 0.000 1.064 149 I HN 0.373 nan 8.210 nan 0.000 0.414 150 A N 1.102 123.878 122.820 -0.073 0.000 1.917 150 A HA -0.271 4.047 4.320 -0.003 0.000 0.219 150 A C 2.370 179.905 177.584 -0.081 0.000 1.182 150 A CA 1.957 53.967 52.037 -0.045 0.000 0.633 150 A CB -0.644 18.351 19.000 -0.008 0.000 0.819 150 A HN 0.329 nan 8.150 nan 0.000 0.448 151 R N -1.011 119.412 120.500 -0.128 0.000 2.092 151 R HA -0.092 4.247 4.340 -0.003 0.000 0.231 151 R C 2.401 178.603 176.300 -0.165 0.000 1.119 151 R CA 1.366 57.389 56.100 -0.129 0.000 0.970 151 R CB -0.203 30.024 30.300 -0.121 0.000 0.864 151 R HN 0.514 nan 8.270 nan 0.000 0.440 152 Q N 0.418 120.053 119.800 -0.275 0.000 2.119 152 Q HA -0.074 4.265 4.340 -0.003 0.000 0.201 152 Q C 2.178 178.105 176.000 -0.121 0.000 0.972 152 Q CA 1.305 56.968 55.803 -0.233 0.000 0.847 152 Q CB -0.112 28.421 28.738 -0.341 0.000 0.903 152 Q HN 0.409 nan 8.270 nan 0.000 0.433 153 I N 0.082 120.592 120.570 -0.100 0.000 2.286 153 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 153 I C 2.183 178.283 176.117 -0.028 0.000 1.115 153 I CA 0.645 61.918 61.300 -0.046 0.000 1.392 153 I CB -0.242 37.744 38.000 -0.023 0.000 1.065 153 I HN -0.039 nan 8.210 nan 0.000 0.418 154 V N 0.890 120.784 119.914 -0.034 0.000 2.392 154 V HA -0.303 3.815 4.120 -0.003 0.000 0.249 154 V C 2.300 178.383 176.094 -0.019 0.000 1.059 154 V CA 1.845 64.133 62.300 -0.019 0.000 1.051 154 V CB -0.744 31.066 31.823 -0.021 0.000 0.658 154 V HN 0.421 nan 8.190 nan 0.000 0.455 155 K N -0.156 120.225 120.400 -0.032 0.000 2.283 155 K HA 0.002 4.321 4.320 -0.003 0.000 0.202 155 K C 1.718 178.309 176.600 -0.015 0.000 1.048 155 K CA 0.935 57.208 56.287 -0.024 0.000 0.948 155 K CB -0.150 32.330 32.500 -0.033 0.000 0.742 155 K HN 0.399 nan 8.250 nan 0.000 0.458 156 L N -0.076 121.138 121.223 -0.016 0.000 2.591 156 L HA 0.100 4.438 4.340 -0.003 0.000 0.228 156 L C 0.919 177.791 176.870 0.003 0.000 1.133 156 L CA 0.232 55.069 54.840 -0.006 0.000 0.880 156 L CB -0.047 42.008 42.059 -0.007 0.000 1.033 156 L HN 0.428 nan 8.230 nan 0.000 0.450 157 G N 0.027 108.829 108.800 0.003 0.000 2.132 157 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.234 157 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.234 157 G C 0.431 175.343 174.900 0.020 0.000 0.989 157 G CA -0.108 44.999 45.100 0.011 0.000 0.676 157 G HN 0.511 nan 8.290 nan 0.000 0.522 158 G N -1.197 107.614 108.800 0.019 0.000 2.462 158 G HA2 0.601 4.560 3.960 -0.003 0.000 0.319 158 G HA3 0.601 4.560 3.960 -0.003 0.000 0.319 158 G C -0.243 174.685 174.900 0.046 0.000 1.171 158 G CA -0.085 45.036 45.100 0.035 0.000 0.920 158 G HN 0.463 nan 8.290 nan 0.000 0.499 159 Q N 0.929 120.779 119.800 0.084 0.000 2.508 159 Q HA 0.308 4.646 4.340 -0.003 0.000 0.247 159 Q C -2.540 173.546 176.000 0.144 0.000 1.047 159 Q CA -1.950 53.911 55.803 0.097 0.000 0.783 159 Q CB 2.225 31.023 28.738 0.099 0.000 1.172 159 Q HN 0.304 nan 8.270 nan 0.000 0.515 160 P HA 0.148 nan 4.420 nan 0.000 0.285 160 P C -0.907 176.469 177.300 0.126 0.000 1.259 160 P CA -0.245 62.918 63.100 0.104 0.000 0.794 160 P CB 1.499 33.235 31.700 0.060 0.000 0.940 161 V N 4.827 124.839 119.914 0.164 0.000 2.482 161 V HA 0.139 4.257 4.120 -0.003 0.000 0.295 161 V C -0.387 175.807 176.094 0.166 0.000 1.026 161 V CA -0.925 61.470 62.300 0.157 0.000 0.856 161 V CB 1.183 33.109 31.823 0.172 0.000 1.001 161 V HN 0.464 nan 8.190 nan 0.000 0.424 162 Y N 5.297 125.624 120.300 0.045 0.000 2.650 162 Y HA 0.178 4.726 4.550 -0.003 0.000 0.331 162 Y C 0.770 176.693 175.900 0.039 0.000 1.165 162 Y CA -0.138 57.984 58.100 0.037 0.000 1.473 162 Y CB 0.266 38.742 38.460 0.028 0.000 1.224 162 Y HN 0.667 nan 8.280 nan 0.000 0.533 163 R N 5.545 125.845 120.500 -0.334 0.000 2.345 163 R HA 0.047 4.385 4.340 -0.003 0.000 0.331 163 R C -0.327 175.497 176.300 -0.794 0.000 1.067 163 R CA -0.315 55.548 56.100 -0.396 0.000 0.962 163 R CB 0.000 30.198 30.300 -0.171 0.000 0.987 163 R HN 0.770 nan 8.270 nan 0.000 0.451 164 E N 2.763 122.583 120.200 -0.632 0.000 2.452 164 E HA -0.139 4.209 4.350 -0.003 0.000 0.261 164 E C -0.292 176.138 176.600 -0.283 0.000 0.987 164 E CA 0.991 57.079 56.400 -0.520 0.000 0.926 164 E CB 0.420 29.994 29.700 -0.210 0.000 0.934 164 E HN 0.515 nan 8.360 nan 0.000 0.452 165 Q N 0.934 120.643 119.800 -0.152 0.000 2.457 165 Q HA -0.216 4.122 4.340 -0.003 0.000 0.283 165 Q C -0.910 175.070 176.000 -0.033 0.000 1.234 165 Q CA 1.117 56.902 55.803 -0.031 0.000 0.877 165 Q CB -1.820 26.907 28.738 -0.017 0.000 1.250 165 Q HN 0.423 nan 8.270 nan 0.000 0.481 166 T N 0.540 115.065 114.554 -0.047 0.000 2.840 166 T HA 0.633 4.981 4.350 -0.003 0.000 0.287 166 T C -0.414 174.308 174.700 0.037 0.000 0.991 166 T CA -0.612 61.477 62.100 -0.018 0.000 0.964 166 T CB 1.271 70.108 68.868 -0.052 0.000 0.954 166 T HN 0.095 nan 8.240 nan 0.000 0.438 167 I N 3.637 124.232 120.570 0.041 0.000 2.465 167 I HA 0.355 4.523 4.170 -0.003 0.000 0.291 167 I C 1.193 177.334 176.117 0.040 0.000 1.014 167 I CA -0.782 60.550 61.300 0.053 0.000 1.093 167 I CB 1.838 39.868 38.000 0.051 0.000 1.267 167 I HN 0.740 nan 8.210 nan 0.000 0.431 168 T N 0.557 115.136 114.554 0.043 0.000 2.788 168 T HA 0.147 4.495 4.350 -0.003 0.000 0.287 168 T C 0.901 175.618 174.700 0.028 0.000 1.007 168 T CA -0.431 61.690 62.100 0.035 0.000 1.005 168 T CB 0.966 69.858 68.868 0.039 0.000 1.012 168 T HN 0.469 nan 8.240 nan 0.000 0.530 169 D N 0.683 121.097 120.400 0.024 0.000 2.271 169 D HA -0.109 4.530 4.640 -0.003 0.000 0.207 169 D C 1.355 177.664 176.300 0.015 0.000 0.983 169 D CA 1.064 55.075 54.000 0.018 0.000 0.878 169 D CB -0.147 40.662 40.800 0.016 0.000 0.920 169 D HN 0.562 nan 8.370 nan 0.000 0.479 170 N N -0.397 118.313 118.700 0.016 0.000 2.322 170 N HA 0.096 4.834 4.740 -0.003 0.000 0.194 170 N C 1.247 176.767 175.510 0.016 0.000 1.126 170 N CA 0.691 53.748 53.050 0.012 0.000 0.845 170 N CB 1.182 39.675 38.487 0.009 0.000 0.976 170 N HN 0.171 nan 8.380 nan 0.000 0.475 171 G N 0.955 109.769 108.800 0.023 0.000 2.143 171 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.248 171 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.248 171 G C -0.051 174.870 174.900 0.034 0.000 0.991 171 G CA -0.174 44.942 45.100 0.026 0.000 0.689 171 G HN 0.301 nan 8.290 nan 0.000 0.522 172 N N -0.756 117.968 118.700 0.040 0.000 2.483 172 N HA 0.707 5.445 4.740 -0.003 0.000 0.285 172 N C 0.500 176.056 175.510 0.077 0.000 1.210 172 N CA 0.188 53.269 53.050 0.051 0.000 0.931 172 N CB 2.119 40.633 38.487 0.044 0.000 1.220 172 N HN 0.714 nan 8.380 nan 0.000 0.542 173 V N -1.769 118.205 119.914 0.100 0.000 3.093 173 V HA 0.634 4.752 4.120 -0.003 0.000 0.320 173 V C -0.321 175.857 176.094 0.141 0.000 1.093 173 V CA -0.695 61.702 62.300 0.162 0.000 1.016 173 V CB 1.511 33.492 31.823 0.264 0.000 1.096 173 V HN 0.353 nan 8.190 nan 0.000 0.452 174 I N 2.510 123.173 120.570 0.155 0.000 2.474 174 I HA 0.508 4.676 4.170 -0.003 0.000 0.294 174 I C -0.416 175.787 176.117 0.142 0.000 1.005 174 I CA -0.596 60.770 61.300 0.110 0.000 1.113 174 I CB 1.559 39.594 38.000 0.059 0.000 1.289 174 I HN 0.597 nan 8.210 nan 0.000 0.436 175 L N 5.121 126.413 121.223 0.115 0.000 2.296 175 L HA 0.423 4.761 4.340 -0.003 0.000 0.286 175 L C -0.303 176.601 176.870 0.056 0.000 1.023 175 L CA -0.613 54.292 54.840 0.108 0.000 0.812 175 L CB 1.425 43.543 42.059 0.098 0.000 1.223 175 L HN 0.434 nan 8.230 nan 0.000 0.421 176 D N 3.210 123.634 120.400 0.040 0.000 2.232 176 D HA 0.300 4.939 4.640 -0.003 0.000 0.242 176 D C -0.573 175.696 176.300 -0.052 0.000 1.093 176 D CA -0.169 53.800 54.000 -0.051 0.000 0.845 176 D CB 2.788 43.528 40.800 -0.099 0.000 1.124 176 D HN 0.058 nan 8.370 nan 0.000 0.467 177 V N 3.799 123.633 119.914 -0.132 0.000 2.357 177 V HA 0.234 4.352 4.120 -0.003 0.000 0.284 177 V C -0.419 175.578 176.094 -0.162 0.000 1.018 177 V CA -0.720 61.549 62.300 -0.052 0.000 0.841 177 V CB 0.149 31.967 31.823 -0.008 0.000 0.991 177 V HN 0.384 nan 8.190 nan 0.000 0.437 178 Y N 2.761 123.050 120.300 -0.019 0.000 2.432 178 Y HA 0.367 4.915 4.550 -0.003 0.000 0.322 178 Y C 1.384 177.279 175.900 -0.008 0.000 1.246 178 Y CA -0.045 58.040 58.100 -0.024 0.000 1.268 178 Y CB 0.770 39.207 38.460 -0.038 0.000 1.276 178 Y HN 0.761 nan 8.280 nan 0.000 0.499 179 N N -1.473 117.324 118.700 0.162 0.000 2.984 179 N HA -0.214 4.525 4.740 -0.003 0.000 0.227 179 N C -1.261 174.285 175.510 0.059 0.000 0.903 179 N CA 0.169 53.276 53.050 0.096 0.000 0.995 179 N CB -1.248 37.289 38.487 0.083 0.000 1.065 179 N HN 0.313 nan 8.380 nan 0.000 0.585 180 L N 1.610 122.862 121.223 0.048 0.000 2.367 180 L HA 0.215 4.554 4.340 -0.003 0.000 0.275 180 L C 0.450 177.342 176.870 0.036 0.000 1.129 180 L CA 0.151 55.012 54.840 0.035 0.000 0.839 180 L CB 0.496 42.571 42.059 0.028 0.000 1.133 180 L HN -0.046 nan 8.230 nan 0.000 0.453 181 K N 5.770 126.190 120.400 0.034 0.000 2.357 181 K HA 0.383 4.701 4.320 -0.003 0.000 0.251 181 K C -0.251 176.369 176.600 0.034 0.000 1.069 181 K CA -0.154 56.153 56.287 0.034 0.000 0.994 181 K CB 0.845 33.363 32.500 0.030 0.000 1.411 181 K HN 0.527 nan 8.250 nan 0.000 0.450 182 I N 3.699 124.292 120.570 0.038 0.000 2.270 182 I HA -0.074 4.095 4.170 -0.003 0.000 0.294 182 I C 1.213 177.356 176.117 0.044 0.000 1.164 182 I CA -0.118 61.206 61.300 0.041 0.000 1.680 182 I CB -0.161 37.867 38.000 0.047 0.000 1.494 182 I HN 0.419 nan 8.210 nan 0.000 0.767 183 D N 2.452 122.875 120.400 0.039 0.000 2.224 183 D HA -0.162 4.477 4.640 -0.003 0.000 0.205 183 D C 0.703 177.031 176.300 0.046 0.000 0.965 183 D CA 0.784 54.809 54.000 0.043 0.000 0.852 183 D CB 0.037 40.858 40.800 0.035 0.000 0.947 183 D HN 0.307 nan 8.370 nan 0.000 0.494 184 N N 0.464 119.187 118.700 0.038 0.000 2.904 184 N HA 0.217 4.956 4.740 -0.003 0.000 0.257 184 N C -2.179 173.351 175.510 0.033 0.000 1.363 184 N CA -1.861 51.208 53.050 0.032 0.000 0.856 184 N CB 1.679 40.178 38.487 0.020 0.000 1.166 184 N HN -0.188 nan 8.380 nan 0.000 0.499 185 P HA -0.056 nan 4.420 nan 0.000 0.218 185 P C 1.567 178.889 177.300 0.037 0.000 1.148 185 P CA 0.824 63.954 63.100 0.050 0.000 0.822 185 P CB 0.577 32.320 31.700 0.071 0.000 0.784 186 L N -0.414 120.824 121.223 0.025 0.000 2.046 186 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 186 L C 2.617 179.491 176.870 0.007 0.000 1.077 186 L CA 1.639 56.486 54.840 0.011 0.000 0.747 186 L CB -0.741 41.317 42.059 -0.002 0.000 0.896 186 L HN -0.034 nan 8.230 nan 0.000 0.432 187 K N 0.292 120.697 120.400 0.008 0.000 2.025 187 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 187 K C 2.202 178.807 176.600 0.009 0.000 1.049 187 K CA 1.306 57.597 56.287 0.006 0.000 0.933 187 K CB -0.099 32.405 32.500 0.007 0.000 0.714 187 K HN 0.057 nan 8.250 nan 0.000 0.438 188 L N 2.118 123.351 121.223 0.015 0.000 2.046 188 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 188 L C 2.251 179.130 176.870 0.015 0.000 1.077 188 L CA 1.824 56.674 54.840 0.017 0.000 0.747 188 L CB -0.528 41.545 42.059 0.024 0.000 0.896 188 L HN 0.310 nan 8.230 nan 0.000 0.432 189 E N -1.352 118.857 120.200 0.016 0.000 2.085 189 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 189 E C 1.844 178.440 176.600 -0.006 0.000 0.994 189 E CA 1.875 58.279 56.400 0.007 0.000 0.801 189 E CB -0.031 29.671 29.700 0.004 0.000 0.743 189 E HN 0.569 nan 8.360 nan 0.000 0.453 190 T N 1.227 115.777 114.554 -0.005 0.000 2.708 190 T HA -0.212 4.137 4.350 -0.003 0.000 0.266 190 T C 1.719 176.417 174.700 -0.003 0.000 1.037 190 T CA 1.679 63.774 62.100 -0.008 0.000 1.146 190 T CB -0.323 68.541 68.868 -0.007 0.000 0.865 190 T HN 0.484 nan 8.240 nan 0.000 0.435 191 E N 1.447 121.648 120.200 0.001 0.000 2.152 191 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 191 E C 2.151 178.754 176.600 0.006 0.000 0.983 191 E CA 0.799 57.201 56.400 0.004 0.000 0.818 191 E CB -0.596 29.107 29.700 0.005 0.000 0.758 191 E HN 0.426 nan 8.360 nan 0.000 0.467 192 L N 1.115 122.341 121.223 0.006 0.000 2.141 192 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 192 L C 2.025 178.900 176.870 0.008 0.000 1.094 192 L CA 0.789 55.634 54.840 0.008 0.000 0.763 192 L CB -0.525 41.541 42.059 0.011 0.000 0.908 192 L HN 0.118 nan 8.230 nan 0.000 0.437 193 N N -0.188 118.511 118.700 -0.001 0.000 2.364 193 N HA -0.162 4.576 4.740 -0.003 0.000 0.183 193 N C 1.737 177.249 175.510 0.004 0.000 1.022 193 N CA 0.874 53.920 53.050 -0.006 0.000 0.883 193 N CB -0.082 38.393 38.487 -0.020 0.000 0.965 193 N HN 0.392 nan 8.380 nan 0.000 0.438 194 Q N 0.053 119.859 119.800 0.011 0.000 2.432 194 Q HA 0.159 4.497 4.340 -0.003 0.000 0.205 194 Q C 0.342 176.366 176.000 0.040 0.000 0.945 194 Q CA 0.095 55.909 55.803 0.019 0.000 0.924 194 Q CB 0.541 29.289 28.738 0.016 0.000 1.016 194 Q HN 0.430 nan 8.270 nan 0.000 0.503 195 I N 2.462 123.060 120.570 0.047 0.000 2.396 195 I HA 0.022 4.190 4.170 -0.003 0.000 0.289 195 I C 0.139 176.324 176.117 0.114 0.000 1.056 195 I CA -0.174 61.178 61.300 0.087 0.000 1.365 195 I CB 0.931 38.964 38.000 0.055 0.000 1.407 195 I HN -0.178 nan 8.210 nan 0.000 0.509 196 T N 5.516 120.167 114.554 0.160 0.000 2.871 196 T HA 0.223 4.571 4.350 -0.003 0.000 0.296 196 T C 1.162 175.938 174.700 0.127 0.000 0.998 196 T CA 0.782 62.944 62.100 0.103 0.000 1.162 196 T CB 0.761 69.644 68.868 0.025 0.000 0.947 196 T HN 1.089 nan 8.240 nan 0.000 0.536 197 G N 2.286 111.125 108.800 0.066 0.000 2.232 197 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.226 197 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.226 197 G C 0.204 175.140 174.900 0.059 0.000 0.996 197 G CA -0.310 44.827 45.100 0.062 0.000 0.626 197 G HN 0.774 nan 8.290 nan 0.000 0.509 198 V N 1.907 121.857 119.914 0.060 0.000 2.521 198 V HA 0.294 4.412 4.120 -0.003 0.000 0.286 198 V C 1.796 177.904 176.094 0.023 0.000 1.034 198 V CA 0.555 62.881 62.300 0.042 0.000 1.045 198 V CB 1.417 33.262 31.823 0.037 0.000 0.974 198 V HN 0.195 nan 8.190 nan 0.000 0.480 199 V N 4.116 124.042 119.914 0.020 0.000 2.341 199 V HA 0.078 4.196 4.120 -0.003 0.000 0.240 199 V C 0.855 176.944 176.094 -0.007 0.000 1.035 199 V CA 1.373 63.676 62.300 0.006 0.000 1.033 199 V CB 0.135 31.965 31.823 0.011 0.000 0.678 199 V HN 0.922 nan 8.190 nan 0.000 0.464 200 T N 0.955 115.511 114.554 0.002 0.000 2.993 200 T HA 0.435 4.784 4.350 -0.003 0.000 0.312 200 T C -0.924 173.786 174.700 0.016 0.000 1.115 200 T CA -0.685 61.408 62.100 -0.012 0.000 1.027 200 T CB 1.867 70.727 68.868 -0.014 0.000 1.116 200 T HN 0.574 nan 8.240 nan 0.000 0.464 201 N N -0.114 118.590 118.700 0.008 0.000 2.472 201 N HA 0.558 5.296 4.740 -0.003 0.000 0.289 201 N C 1.093 176.659 175.510 0.092 0.000 1.156 201 N CA -0.827 52.249 53.050 0.044 0.000 0.940 201 N CB 1.051 39.556 38.487 0.031 0.000 1.200 201 N HN 0.630 nan 8.380 nan 0.000 0.511 202 G N 0.130 109.022 108.800 0.153 0.000 3.181 202 G HA2 0.136 4.094 3.960 -0.003 0.000 0.219 202 G HA3 0.136 4.094 3.960 -0.003 0.000 0.219 202 G C 0.101 175.218 174.900 0.363 0.000 1.182 202 G CA -0.278 44.992 45.100 0.284 0.000 0.791 202 G HN 0.602 nan 8.290 nan 0.000 0.537 203 I N 0.920 121.637 120.570 0.245 0.000 2.379 203 I HA 0.230 4.398 4.170 -0.003 0.000 0.290 203 I C -0.503 175.792 176.117 0.297 0.000 1.063 203 I CA -0.267 61.177 61.300 0.240 0.000 1.351 203 I CB 0.725 38.796 38.000 0.118 0.000 1.410 203 I HN -0.045 nan 8.210 nan 0.000 0.505 204 F N 5.916 125.900 119.950 0.058 0.000 2.300 204 F HA 0.428 4.954 4.527 -0.002 0.000 0.364 204 F C 0.872 176.721 175.800 0.082 0.000 1.090 204 F CA -0.236 57.811 58.000 0.079 0.000 1.200 204 F CB 0.946 40.030 39.000 0.140 0.000 1.493 204 F HN 0.630 nan 8.300 nan 0.000 0.518 205 A N 1.901 124.813 122.820 0.153 0.000 1.933 205 A HA 0.206 4.524 4.320 -0.003 0.000 0.198 205 A C 1.614 179.234 177.584 0.061 0.000 1.617 205 A CA 0.046 52.149 52.037 0.111 0.000 1.039 205 A CB -0.187 18.866 19.000 0.087 0.000 1.066 205 A HN 0.595 nan 8.150 nan 0.000 0.484 206 L N -0.205 121.030 121.223 0.021 0.000 2.131 206 L HA -0.031 4.308 4.340 -0.003 0.000 0.210 206 L C 1.249 178.124 176.870 0.008 0.000 1.092 206 L CA 1.420 56.259 54.840 -0.001 0.000 0.759 206 L CB -0.042 42.000 42.059 -0.029 0.000 0.903 206 L HN 0.263 nan 8.230 nan 0.000 0.435 207 K N 0.712 121.123 120.400 0.019 0.000 2.530 207 K HA 0.277 4.596 4.320 -0.003 0.000 0.230 207 K C -2.431 174.269 176.600 0.167 0.000 1.002 207 K CA -1.906 54.417 56.287 0.061 0.000 1.014 207 K CB 1.140 33.651 32.500 0.017 0.000 1.286 207 K HN -0.185 nan 8.250 nan 0.000 0.480 208 P HA 0.154 nan 4.420 nan 0.000 0.279 208 P C -0.656 176.793 177.300 0.247 0.000 1.282 208 P CA -0.572 62.653 63.100 0.207 0.000 0.788 208 P CB 0.744 32.515 31.700 0.120 0.000 1.139 209 A N 0.747 123.629 122.820 0.103 0.000 2.462 209 A HA 0.069 4.387 4.320 -0.003 0.000 0.243 209 A C 1.133 178.659 177.584 -0.098 0.000 1.076 209 A CA 0.007 51.907 52.037 -0.229 0.000 0.773 209 A CB -0.510 18.102 19.000 -0.647 0.000 1.010 209 A HN 0.516 nan 8.150 nan 0.000 0.493 210 D N 0.450 120.802 120.400 -0.080 0.000 2.162 210 D HA 0.017 4.656 4.640 -0.003 0.000 0.205 210 D C 0.142 176.399 176.300 -0.071 0.000 0.964 210 D CA 1.568 55.553 54.000 -0.025 0.000 0.847 210 D CB 0.145 40.964 40.800 0.032 0.000 0.988 210 D HN 0.538 nan 8.370 nan 0.000 0.480 211 T N 0.580 115.051 114.554 -0.138 0.000 2.893 211 T HA 0.469 4.817 4.350 -0.003 0.000 0.293 211 T C -0.477 174.099 174.700 -0.206 0.000 1.027 211 T CA -0.603 61.418 62.100 -0.131 0.000 0.988 211 T CB 3.098 71.910 68.868 -0.092 0.000 1.043 211 T HN -0.324 nan 8.240 nan 0.000 0.461 212 V N 3.704 123.522 119.914 -0.160 0.000 2.448 212 V HA 0.540 4.659 4.120 -0.003 0.000 0.295 212 V C -0.477 175.544 176.094 -0.121 0.000 1.025 212 V CA -0.795 61.403 62.300 -0.170 0.000 0.859 212 V CB 1.606 33.337 31.823 -0.153 0.000 0.988 212 V HN 0.788 nan 8.190 nan 0.000 0.431 213 I N 5.426 125.925 120.570 -0.119 0.000 2.330 213 I HA 0.485 4.653 4.170 -0.003 0.000 0.289 213 I C -0.183 175.882 176.117 -0.086 0.000 1.001 213 I CA -0.082 61.163 61.300 -0.090 0.000 1.193 213 I CB 1.372 39.322 38.000 -0.083 0.000 1.345 213 I HN 0.552 nan 8.210 nan 0.000 0.461 214 M N 6.319 125.874 119.600 -0.075 0.000 2.181 214 M HA 0.639 5.118 4.480 -0.003 0.000 0.323 214 M C -0.747 175.515 176.300 -0.063 0.000 1.004 214 M CA -0.549 54.708 55.300 -0.071 0.000 0.941 214 M CB 1.482 34.041 32.600 -0.068 0.000 1.579 214 M HN 0.643 nan 8.290 nan 0.000 0.427 215 A N 3.826 126.607 122.820 -0.066 0.000 2.302 215 A HA 0.548 4.866 4.320 -0.003 0.000 0.295 215 A C 0.261 177.811 177.584 -0.056 0.000 1.235 215 A CA -0.487 51.512 52.037 -0.063 0.000 0.876 215 A CB -0.053 18.902 19.000 -0.075 0.000 1.133 215 A HN 0.847 nan 8.150 nan 0.000 0.533 216 T N 0.454 114.979 114.554 -0.048 0.000 2.849 216 T HA 0.286 4.635 4.350 -0.003 0.000 0.284 216 T C 0.912 175.588 174.700 -0.040 0.000 1.004 216 T CA -0.416 61.659 62.100 -0.042 0.000 1.021 216 T CB 0.768 69.614 68.868 -0.036 0.000 1.013 216 T HN 0.574 nan 8.240 nan 0.000 0.527 217 K N 0.458 120.838 120.400 -0.034 0.000 2.280 217 K HA -0.089 4.230 4.320 -0.003 0.000 0.202 217 K C 1.208 177.791 176.600 -0.029 0.000 1.047 217 K CA 1.372 57.641 56.287 -0.030 0.000 0.942 217 K CB -0.081 32.404 32.500 -0.024 0.000 0.739 217 K HN 0.752 nan 8.250 nan 0.000 0.457 218 D N -0.741 119.642 120.400 -0.028 0.000 2.395 218 D HA 0.037 4.675 4.640 -0.003 0.000 0.226 218 D C -0.490 175.793 176.300 -0.029 0.000 1.146 218 D CA -0.052 53.932 54.000 -0.025 0.000 0.830 218 D CB 0.346 41.133 40.800 -0.021 0.000 0.958 218 D HN -0.153 nan 8.370 nan 0.000 0.501 219 S N -0.535 115.144 115.700 -0.035 0.000 3.672 219 S HA -0.198 4.270 4.470 -0.003 0.000 0.319 219 S C 0.079 174.657 174.600 -0.037 0.000 1.151 219 S CA 0.362 58.538 58.200 -0.040 0.000 0.911 219 S CB -2.169 61.008 63.200 -0.038 0.000 0.939 219 S HN 0.711 nan 8.310 nan 0.000 0.524 220 N N 0.179 118.858 118.700 -0.035 0.000 2.477 220 N HA 0.631 5.370 4.740 -0.003 0.000 0.284 220 N C -0.559 174.929 175.510 -0.037 0.000 1.182 220 N CA -0.478 52.553 53.050 -0.032 0.000 0.949 220 N CB 0.845 39.315 38.487 -0.028 0.000 1.204 220 N HN 0.294 nan 8.380 nan 0.000 0.526 221 I N 1.902 122.451 120.570 -0.035 0.000 2.362 221 I HA 0.235 4.404 4.170 -0.003 0.000 0.289 221 I C -0.467 175.628 176.117 -0.037 0.000 0.994 221 I CA -0.707 60.570 61.300 -0.039 0.000 1.158 221 I CB 1.802 39.780 38.000 -0.038 0.000 1.315 221 I HN 0.113 nan 8.210 nan 0.000 0.451 222 V N 7.489 127.378 119.914 -0.042 0.000 2.417 222 V HA 0.363 4.481 4.120 -0.003 0.000 0.291 222 V C -0.089 175.977 176.094 -0.048 0.000 1.024 222 V CA -0.690 61.585 62.300 -0.041 0.000 0.861 222 V CB 1.944 33.742 31.823 -0.042 0.000 0.985 222 V HN 0.347 nan 8.190 nan 0.000 0.436 223 V N 6.931 126.819 119.914 -0.043 0.000 2.370 223 V HA 0.478 4.596 4.120 -0.003 0.000 0.279 223 V C 0.113 176.179 176.094 -0.048 0.000 1.029 223 V CA -0.306 61.965 62.300 -0.048 0.000 0.870 223 V CB 1.273 33.071 31.823 -0.041 0.000 0.984 223 V HN 0.631 nan 8.190 nan 0.000 0.451 224 L N 0.000 121.188 121.223 -0.058 0.000 2.949 224 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 224 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 224 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502