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 1vk1_1_A DATA FIRST_RESID 11 DATA SEQUENCE IPVKKVEYVF IELDKMXPHE QLVQRELEDF IESVTGSGIF WKPMLLAKIP DATA SEQUENCE GTDEYLIVDG HHRWAGLQKL GAKRAPSVIL DYFDEGVKVY TWYPAFXGDV DATA SEQUENCE NXVIERLKAE GLEVIEDEKA EEXAEXGEIA FALIGEKSFA IPGGLEEQXK DATA SEQUENCE VSKVLDEMDQ AXEIELVYYG LKEDAKADME KGEIDYVFIR XAPTKEEVME DATA SEQUENCE LVKRGEVFSP XTTRHVLPFI PDKIDVKLED LF 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.167 176.117 0.083 0.000 1.063 11 I CA 0.000 61.339 61.300 0.065 0.000 1.566 11 I CB 0.000 38.040 38.000 0.066 0.000 1.214 12 P HA 0.324 nan 4.420 nan 0.000 0.275 12 P C -0.500 176.888 177.300 0.147 0.000 1.228 12 P CA -0.253 62.910 63.100 0.105 0.000 0.786 12 P CB 1.547 33.304 31.700 0.094 0.000 0.927 13 V N 2.843 122.827 119.914 0.117 0.000 2.583 13 V HA 0.252 4.369 4.120 -0.004 0.000 0.287 13 V C 0.638 176.798 176.094 0.111 0.000 1.051 13 V CA 0.047 62.429 62.300 0.136 0.000 1.010 13 V CB 0.644 32.526 31.823 0.098 0.000 0.988 13 V HN 0.609 nan 8.190 nan 0.000 0.478 14 K N 3.904 124.382 120.400 0.131 0.000 2.507 14 K HA 0.377 4.694 4.320 -0.004 0.000 0.251 14 K C -0.585 176.025 176.600 0.017 0.000 0.943 14 K CA -0.803 55.481 56.287 -0.004 0.000 0.794 14 K CB 1.472 33.823 32.500 -0.247 0.000 1.188 14 K HN 0.623 nan 8.250 nan 0.000 0.428 15 K N 4.201 124.602 120.400 0.001 0.000 2.378 15 K HA 0.122 4.440 4.320 -0.004 0.000 0.288 15 K C -0.401 176.192 176.600 -0.011 0.000 1.057 15 K CA -0.417 55.888 56.287 0.030 0.000 0.971 15 K CB 0.365 32.884 32.500 0.030 0.000 0.975 15 K HN 0.429 nan 8.250 nan 0.000 0.475 16 V N -0.043 119.894 119.914 0.039 0.000 2.769 16 V HA 0.357 4.474 4.120 -0.004 0.000 0.312 16 V C -0.345 175.786 176.094 0.062 0.000 1.058 16 V CA -1.074 61.235 62.300 0.015 0.000 0.952 16 V CB 1.601 33.453 31.823 0.050 0.000 1.019 16 V HN 0.648 nan 8.190 nan 0.000 0.445 17 E N 2.649 122.851 120.200 0.004 0.000 2.290 17 E HA 0.403 4.751 4.350 -0.004 0.000 0.277 17 E C -0.873 175.721 176.600 -0.011 0.000 1.035 17 E CA -0.302 56.062 56.400 -0.060 0.000 0.873 17 E CB 0.660 30.306 29.700 -0.090 0.000 1.029 17 E HN 0.875 nan 8.360 nan 0.000 0.419 18 Y N 1.537 121.815 120.300 -0.036 0.000 2.519 18 Y HA 0.797 5.344 4.550 -0.004 0.000 0.324 18 Y C -0.171 175.664 175.900 -0.109 0.000 1.214 18 Y CA -1.388 56.660 58.100 -0.088 0.000 1.260 18 Y CB 0.960 39.338 38.460 -0.137 0.000 1.311 18 Y HN 0.405 nan 8.280 nan 0.000 0.505 19 V N 2.202 122.148 119.914 0.053 0.000 2.841 19 V HA 0.457 4.575 4.120 -0.004 0.000 0.310 19 V C -1.406 174.673 176.094 -0.024 0.000 1.090 19 V CA -1.310 60.999 62.300 0.015 0.000 0.930 19 V CB 1.568 33.396 31.823 0.008 0.000 1.014 19 V HN 0.704 nan 8.190 nan 0.000 0.425 20 F N 6.337 126.348 119.950 0.102 0.000 2.456 20 F HA 0.507 5.032 4.527 -0.003 0.000 0.358 20 F C 0.443 176.231 175.800 -0.021 0.000 1.095 20 F CA 0.014 58.038 58.000 0.041 0.000 1.216 20 F CB 0.738 39.761 39.000 0.039 0.000 1.125 20 F HN 0.165 nan 8.300 nan 0.000 0.549 21 I N 2.552 123.166 120.570 0.075 0.000 2.545 21 I HA 0.204 4.371 4.170 -0.004 0.000 0.292 21 I C -0.143 175.991 176.117 0.030 0.000 1.040 21 I CA -0.989 60.307 61.300 -0.006 0.000 1.068 21 I CB 1.793 39.668 38.000 -0.208 0.000 1.251 21 I HN 0.572 nan 8.210 nan 0.000 0.424 22 E N 4.569 124.800 120.200 0.052 0.000 2.376 22 E HA 0.111 4.459 4.350 -0.004 0.000 0.266 22 E C 0.896 177.537 176.600 0.069 0.000 1.009 22 E CA -0.159 56.270 56.400 0.050 0.000 0.902 22 E CB 1.124 30.856 29.700 0.053 0.000 0.972 22 E HN 0.426 nan 8.360 nan 0.000 0.439 23 L N 2.690 123.954 121.223 0.068 0.000 2.127 23 L HA -0.221 4.116 4.340 -0.004 0.000 0.211 23 L C 1.790 178.819 176.870 0.265 0.000 1.089 23 L CA 1.101 56.047 54.840 0.178 0.000 0.757 23 L CB -0.470 41.631 42.059 0.069 0.000 0.899 23 L HN 0.611 nan 8.230 nan 0.000 0.434 24 D N -1.017 119.472 120.400 0.149 0.000 2.378 24 D HA -0.143 4.494 4.640 -0.004 0.000 0.227 24 D C 1.536 177.914 176.300 0.129 0.000 1.012 24 D CA 0.662 54.750 54.000 0.145 0.000 0.905 24 D CB -0.140 40.704 40.800 0.075 0.000 0.895 24 D HN 0.133 nan 8.370 nan 0.000 0.532 25 K N -0.420 120.058 120.400 0.129 0.000 2.367 25 K HA 0.245 4.563 4.320 -0.004 0.000 0.194 25 K C 0.845 177.509 176.600 0.107 0.000 1.027 25 K CA 0.040 56.402 56.287 0.124 0.000 1.075 25 K CB 0.392 33.011 32.500 0.198 0.000 0.845 25 K HN 0.341 nan 8.250 nan 0.000 0.529 29 H N -0.499 118.726 119.070 0.259 0.000 3.058 29 H HA 0.328 4.881 4.556 -0.004 0.000 0.266 29 H C -0.329 175.023 175.328 0.040 0.000 1.135 29 H CA -0.157 55.944 56.048 0.089 0.000 1.174 29 H CB 1.776 31.618 29.762 0.133 0.000 1.581 29 H HN 0.645 nan 8.280 nan 0.000 0.553 30 E N 1.092 121.052 120.200 -0.401 0.000 2.413 30 E HA 0.314 4.661 4.350 -0.004 0.000 0.277 30 E C -1.135 175.270 176.600 -0.326 0.000 0.958 30 E CA -1.010 55.196 56.400 -0.323 0.000 0.779 30 E CB 2.020 31.495 29.700 -0.373 0.000 1.278 30 E HN 0.133 nan 8.360 nan 0.000 0.456 31 Q N 0.623 120.331 119.800 -0.153 0.000 2.407 31 Q HA 0.387 4.724 4.340 -0.004 0.000 0.214 31 Q C -0.214 175.688 176.000 -0.164 0.000 1.043 31 Q CA -0.354 55.387 55.803 -0.103 0.000 0.983 31 Q CB 0.821 29.542 28.738 -0.028 0.000 1.211 31 Q HN 0.405 nan 8.270 nan 0.000 0.564 32 L N 0.170 121.325 121.223 -0.113 0.000 2.352 32 L HA 0.490 4.827 4.340 -0.004 0.000 0.269 32 L C -0.620 176.305 176.870 0.091 0.000 1.034 32 L CA -1.080 53.694 54.840 -0.110 0.000 0.806 32 L CB 1.415 43.388 42.059 -0.144 0.000 1.244 32 L HN 0.286 nan 8.230 nan 0.000 0.447 33 V N 1.333 121.445 119.914 0.330 0.000 2.370 33 V HA 0.076 4.193 4.120 -0.004 0.000 0.279 33 V C 0.910 177.079 176.094 0.125 0.000 1.029 33 V CA -0.199 62.180 62.300 0.131 0.000 0.870 33 V CB 1.164 32.967 31.823 -0.033 0.000 0.984 33 V HN 0.884 nan 8.190 nan 0.000 0.451 34 Q N 4.639 124.486 119.800 0.078 0.000 2.096 34 Q HA -0.229 4.109 4.340 -0.004 0.000 0.204 34 Q C 2.187 178.218 176.000 0.053 0.000 0.982 34 Q CA 2.281 58.124 55.803 0.065 0.000 0.850 34 Q CB 0.027 28.789 28.738 0.041 0.000 0.901 34 Q HN 0.715 nan 8.270 nan 0.000 0.422 35 R N -0.169 120.350 120.500 0.031 0.000 2.081 35 R HA -0.148 4.190 4.340 -0.004 0.000 0.235 35 R C 1.981 178.273 176.300 -0.014 0.000 1.131 35 R CA 1.522 57.630 56.100 0.014 0.000 0.960 35 R CB 0.038 30.347 30.300 0.015 0.000 0.856 35 R HN 0.278 nan 8.270 nan 0.000 0.436 36 E N 0.602 120.748 120.200 -0.089 0.000 2.106 36 E HA -0.182 4.165 4.350 -0.004 0.000 0.192 36 E C 1.935 178.515 176.600 -0.033 0.000 0.984 36 E CA 0.767 57.030 56.400 -0.228 0.000 0.806 36 E CB -0.175 29.075 29.700 -0.750 0.000 0.750 36 E HN 0.250 nan 8.360 nan 0.000 0.458 37 L N 1.716 123.031 121.223 0.153 0.000 2.017 37 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 37 L C 1.936 178.916 176.870 0.183 0.000 1.073 37 L CA 1.866 56.856 54.840 0.251 0.000 0.745 37 L CB -0.342 41.845 42.059 0.212 0.000 0.894 37 L HN 0.009 nan 8.230 nan 0.000 0.432 38 E N -0.670 119.592 120.200 0.105 0.000 2.106 38 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 38 E C 1.770 178.401 176.600 0.052 0.000 0.984 38 E CA 1.189 57.629 56.400 0.067 0.000 0.806 38 E CB -0.132 29.592 29.700 0.040 0.000 0.750 38 E HN 0.544 nan 8.360 nan 0.000 0.458 39 D N 0.386 120.816 120.400 0.051 0.000 2.117 39 D HA -0.157 4.481 4.640 -0.004 0.000 0.197 39 D C 1.613 177.942 176.300 0.048 0.000 0.987 39 D CA 0.701 54.722 54.000 0.036 0.000 0.829 39 D CB -0.325 40.489 40.800 0.023 0.000 0.961 39 D HN 0.095 nan 8.370 nan 0.000 0.460 40 F N 1.388 121.332 119.950 -0.010 0.000 2.095 40 F HA -0.148 4.376 4.527 -0.004 0.000 0.298 40 F C 2.106 177.921 175.800 0.026 0.000 1.104 40 F CA 1.190 59.188 58.000 -0.004 0.000 1.232 40 F CB -0.411 38.593 39.000 0.008 0.000 0.987 40 F HN -0.118 nan 8.300 nan 0.000 0.475 41 I N 0.435 120.911 120.570 -0.156 0.000 2.226 41 I HA -0.290 3.877 4.170 -0.004 0.000 0.245 41 I C 2.371 178.362 176.117 -0.211 0.000 1.100 41 I CA 1.766 62.931 61.300 -0.224 0.000 1.374 41 I CB -0.613 37.384 38.000 -0.004 0.000 1.057 41 I HN 0.237 nan 8.210 nan 0.000 0.413 42 E N 0.383 120.514 120.200 -0.115 0.000 2.085 42 E HA -0.186 4.161 4.350 -0.004 0.000 0.194 42 E C 2.352 178.893 176.600 -0.098 0.000 0.994 42 E CA 1.676 58.029 56.400 -0.078 0.000 0.801 42 E CB -0.075 29.604 29.700 -0.034 0.000 0.743 42 E HN 0.402 nan 8.360 nan 0.000 0.453 43 S N 0.470 116.092 115.700 -0.129 0.000 2.355 43 S HA -0.119 4.348 4.470 -0.004 0.000 0.222 43 S C 2.137 176.665 174.600 -0.121 0.000 1.031 43 S CA 0.750 58.899 58.200 -0.085 0.000 0.993 43 S CB -0.179 63.004 63.200 -0.029 0.000 0.859 43 S HN 0.111 nan 8.310 nan 0.000 0.453 44 V N 2.421 122.144 119.914 -0.318 0.000 2.427 44 V HA -0.151 3.966 4.120 -0.004 0.000 0.248 44 V C 2.681 178.721 176.094 -0.091 0.000 1.051 44 V CA 2.270 64.428 62.300 -0.237 0.000 1.048 44 V CB -0.972 30.560 31.823 -0.485 0.000 0.666 44 V HN 0.807 nan 8.190 nan 0.000 0.456 45 T N -2.779 111.708 114.554 -0.112 0.000 2.857 45 T HA 0.019 4.367 4.350 -0.004 0.000 0.266 45 T C 1.929 176.615 174.700 -0.024 0.000 1.048 45 T CA 1.239 63.313 62.100 -0.043 0.000 1.139 45 T CB -0.697 68.145 68.868 -0.043 0.000 0.874 45 T HN 0.486 nan 8.240 nan 0.000 0.455 46 G N 1.572 110.355 108.800 -0.029 0.000 2.394 46 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.215 46 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.215 46 G C 1.950 176.855 174.900 0.008 0.000 1.165 46 G CA 1.112 46.207 45.100 -0.010 0.000 0.784 46 G HN 0.701 nan 8.290 nan 0.000 0.535 47 S N -0.604 115.110 115.700 0.023 0.000 2.458 47 S HA 0.319 4.787 4.470 -0.004 0.000 0.223 47 S C 2.042 176.678 174.600 0.061 0.000 1.019 47 S CA 1.144 59.374 58.200 0.049 0.000 0.937 47 S CB -0.158 63.094 63.200 0.087 0.000 0.788 47 S HN 1.539 nan 8.310 nan 0.000 0.511 48 G N 1.090 109.926 108.800 0.060 0.000 2.155 48 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.257 48 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.257 48 G C -0.044 174.935 174.900 0.131 0.000 0.983 48 G CA 0.525 45.672 45.100 0.079 0.000 0.676 48 G HN 0.533 nan 8.290 nan 0.000 0.528 49 I N -0.299 120.373 120.570 0.170 0.000 2.498 49 I HA 0.503 4.670 4.170 -0.004 0.000 0.290 49 I C -0.694 175.613 176.117 0.317 0.000 1.032 49 I CA -1.558 59.887 61.300 0.242 0.000 1.073 49 I CB 1.621 39.759 38.000 0.230 0.000 1.251 49 I HN 0.041 nan 8.210 nan 0.000 0.426 50 F N 7.244 127.290 119.950 0.160 0.000 2.385 50 F HA 0.357 4.882 4.527 -0.003 0.000 0.360 50 F C 0.617 176.481 175.800 0.106 0.000 1.122 50 F CA -0.382 57.672 58.000 0.090 0.000 1.090 50 F CB 0.781 39.828 39.000 0.079 0.000 1.150 50 F HN 0.577 nan 8.300 nan 0.000 0.472 51 W N 4.237 125.375 121.300 -0.270 0.000 2.871 51 W HA 0.344 5.001 4.660 -0.005 0.000 0.340 51 W C -0.808 175.574 176.519 -0.228 0.000 1.058 51 W CA -0.419 56.828 57.345 -0.164 0.000 1.633 51 W CB -0.103 29.308 29.460 -0.082 0.000 1.067 51 W HN 0.332 nan 8.180 nan 0.000 0.554 52 K N 3.770 123.715 120.400 -0.758 0.000 2.507 52 K HA 0.303 4.621 4.320 -0.004 0.000 0.253 52 K C -2.442 173.912 176.600 -0.410 0.000 0.969 52 K CA -1.995 53.961 56.287 -0.552 0.000 0.908 52 K CB 1.867 33.839 32.500 -0.880 0.000 1.127 52 K HN -0.357 nan 8.250 nan 0.000 0.437 53 P HA -0.009 nan 4.420 nan 0.000 0.269 53 P C -0.174 177.115 177.300 -0.019 0.000 1.209 53 P CA -0.254 62.834 63.100 -0.021 0.000 0.776 53 P CB 0.573 32.250 31.700 -0.037 0.000 0.876 54 M N 1.835 121.451 119.600 0.026 0.000 2.252 54 M HA 0.101 4.579 4.480 -0.004 0.000 0.329 54 M C 0.379 176.633 176.300 -0.076 0.000 1.101 54 M CA 0.508 55.780 55.300 -0.047 0.000 1.117 54 M CB -0.820 31.731 32.600 -0.081 0.000 1.563 54 M HN 0.257 nan 8.290 nan 0.000 0.445 55 L N 4.515 125.680 121.223 -0.097 0.000 2.296 55 L HA 0.593 4.931 4.340 -0.004 0.000 0.286 55 L C -0.504 176.276 176.870 -0.149 0.000 1.023 55 L CA -0.397 54.384 54.840 -0.099 0.000 0.812 55 L CB 1.016 43.023 42.059 -0.086 0.000 1.223 55 L HN 0.570 nan 8.230 nan 0.000 0.421 56 L N 2.646 123.785 121.223 -0.139 0.000 2.333 56 L HA 0.938 5.276 4.340 -0.004 0.000 0.263 56 L C -0.437 176.402 176.870 -0.052 0.000 1.014 56 L CA -0.760 53.994 54.840 -0.143 0.000 0.820 56 L CB 2.279 44.189 42.059 -0.249 0.000 1.352 56 L HN 0.677 nan 8.230 nan 0.000 0.421 57 A N 1.290 124.104 122.820 -0.009 0.000 2.455 57 A HA 0.507 4.824 4.320 -0.004 0.000 0.300 57 A C -1.034 176.605 177.584 0.093 0.000 1.040 57 A CA -0.644 51.414 52.037 0.034 0.000 0.697 57 A CB 1.727 20.658 19.000 -0.114 0.000 1.265 57 A HN 0.668 nan 8.150 nan 0.000 0.407 58 K N 2.191 122.649 120.400 0.096 0.000 2.401 58 K HA 0.359 4.677 4.320 -0.004 0.000 0.278 58 K C -0.686 175.843 176.600 -0.119 0.000 1.018 58 K CA 0.007 56.207 56.287 -0.145 0.000 0.981 58 K CB 0.178 32.574 32.500 -0.174 0.000 0.933 58 K HN 0.595 nan 8.250 nan 0.000 0.477 59 I N 7.540 128.003 120.570 -0.179 0.000 2.396 59 I HA 0.138 4.306 4.170 -0.004 0.000 0.289 59 I C -1.948 174.120 176.117 -0.082 0.000 1.056 59 I CA -2.415 58.822 61.300 -0.106 0.000 1.365 59 I CB 1.073 39.003 38.000 -0.117 0.000 1.407 59 I HN 0.516 nan 8.210 nan 0.000 0.509 60 P HA 0.010 nan 4.420 nan 0.000 0.265 60 P C 0.828 178.106 177.300 -0.036 0.000 1.187 60 P CA 0.606 63.695 63.100 -0.018 0.000 0.766 60 P CB 0.574 32.283 31.700 0.015 0.000 0.820 61 G N 1.123 109.900 108.800 -0.040 0.000 2.184 61 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.264 61 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.264 61 G C 0.294 175.161 174.900 -0.054 0.000 0.975 61 G CA 0.551 45.627 45.100 -0.040 0.000 0.642 61 G HN 0.890 nan 8.290 nan 0.000 0.536 62 T N -3.702 110.803 114.554 -0.081 0.000 2.864 62 T HA 0.643 4.990 4.350 -0.004 0.000 0.289 62 T C -0.573 174.041 174.700 -0.145 0.000 1.082 62 T CA -0.018 62.022 62.100 -0.100 0.000 1.009 62 T CB 2.296 71.099 68.868 -0.109 0.000 1.234 62 T HN -0.176 nan 8.240 nan 0.000 0.526 63 D N 0.677 120.989 120.400 -0.146 0.000 2.615 63 D HA 0.317 4.955 4.640 -0.004 0.000 0.236 63 D C -0.040 176.085 176.300 -0.292 0.000 1.233 63 D CA -0.060 53.819 54.000 -0.201 0.000 0.829 63 D CB 0.389 41.130 40.800 -0.097 0.000 1.024 63 D HN 0.576 nan 8.370 nan 0.000 0.490 64 E N -0.432 119.573 120.200 -0.325 0.000 2.249 64 E HA 0.449 4.797 4.350 -0.004 0.000 0.263 64 E C -0.828 175.475 176.600 -0.494 0.000 0.950 64 E CA -0.773 55.457 56.400 -0.283 0.000 0.827 64 E CB 1.668 31.289 29.700 -0.132 0.000 1.220 64 E HN -0.018 nan 8.360 nan 0.000 0.411 65 Y N 0.499 120.736 120.300 -0.105 0.000 2.409 65 Y HA 0.279 4.827 4.550 -0.004 0.000 0.343 65 Y C -0.475 175.304 175.900 -0.202 0.000 0.973 65 Y CA -1.149 56.866 58.100 -0.142 0.000 1.064 65 Y CB 1.241 39.618 38.460 -0.139 0.000 1.207 65 Y HN 0.354 nan 8.280 nan 0.000 0.452 66 L N 4.614 125.787 121.223 -0.083 0.000 2.462 66 L HA 0.296 4.633 4.340 -0.004 0.000 0.272 66 L C -0.473 176.270 176.870 -0.212 0.000 1.166 66 L CA 0.186 54.916 54.840 -0.184 0.000 0.880 66 L CB -0.118 41.751 42.059 -0.317 0.000 1.142 66 L HN 0.510 nan 8.230 nan 0.000 0.473 67 I N 6.339 126.739 120.570 -0.283 0.000 2.505 67 I HA -0.009 4.158 4.170 -0.004 0.000 0.287 67 I C 0.960 176.961 176.117 -0.192 0.000 1.104 67 I CA -0.138 60.925 61.300 -0.396 0.000 1.387 67 I CB 0.871 38.371 38.000 -0.832 0.000 1.404 67 I HN 0.612 nan 8.210 nan 0.000 0.528 68 V N 4.687 124.468 119.914 -0.221 0.000 2.374 68 V HA -0.043 4.074 4.120 -0.004 0.000 0.241 68 V C 0.398 176.469 176.094 -0.038 0.000 1.034 68 V CA 1.313 63.464 62.300 -0.248 0.000 1.037 68 V CB -0.237 31.352 31.823 -0.389 0.000 0.682 68 V HN 0.813 nan 8.190 nan 0.000 0.463 69 D N -1.815 118.537 120.400 -0.079 0.000 2.964 69 D HA 0.539 5.177 4.640 -0.004 0.000 0.234 69 D C 0.023 176.272 176.300 -0.084 0.000 1.223 69 D CA 0.483 54.495 54.000 0.020 0.000 0.889 69 D CB 1.723 42.555 40.800 0.053 0.000 1.609 69 D HN 0.331 nan 8.370 nan 0.000 0.523 70 G N 2.171 110.940 108.800 -0.052 0.000 2.157 70 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.114 70 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.114 70 G C 0.566 175.400 174.900 -0.110 0.000 1.041 70 G CA 0.064 45.105 45.100 -0.098 0.000 0.714 70 G HN 0.600 nan 8.290 nan 0.000 0.492 71 H N -0.337 118.689 119.070 -0.074 0.000 2.352 71 H HA -0.044 4.510 4.556 -0.004 0.000 0.299 71 H C 2.338 177.624 175.328 -0.070 0.000 1.097 71 H CA 2.379 58.382 56.048 -0.076 0.000 1.311 71 H CB -0.039 29.579 29.762 -0.241 0.000 1.377 71 H HN 0.653 nan 8.280 nan 0.000 0.504 72 H N -0.350 118.738 119.070 0.030 0.000 2.395 72 H HA 0.035 4.589 4.556 -0.004 0.000 0.299 72 H C 2.197 177.308 175.328 -0.361 0.000 1.070 72 H CA 0.932 56.925 56.048 -0.093 0.000 1.356 72 H CB 0.183 29.883 29.762 -0.104 0.000 1.401 72 H HN 0.200 nan 8.280 nan 0.000 0.524 73 R N -0.428 119.782 120.500 -0.483 0.000 2.073 73 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 73 R C 2.028 178.135 176.300 -0.321 0.000 1.134 73 R CA 1.535 57.058 56.100 -0.962 0.000 0.952 73 R CB -0.531 29.443 30.300 -0.543 0.000 0.850 73 R HN 0.433 nan 8.270 nan 0.000 0.433 74 W N 1.579 122.713 121.300 -0.277 0.000 2.355 74 W HA -0.183 4.474 4.660 -0.004 0.000 0.309 74 W C 2.199 178.639 176.519 -0.130 0.000 1.206 74 W CA 1.808 59.041 57.345 -0.187 0.000 1.284 74 W CB -0.360 28.981 29.460 -0.198 0.000 1.145 74 W HN 0.074 nan 8.180 nan 0.000 0.502 75 A N 0.790 123.451 122.820 -0.265 0.000 1.930 75 A HA 0.020 4.337 4.320 -0.004 0.000 0.217 75 A C 2.232 179.660 177.584 -0.261 0.000 1.175 75 A CA 1.860 53.580 52.037 -0.529 0.000 0.627 75 A CB -1.658 17.184 19.000 -0.263 0.000 0.815 75 A HN 0.468 nan 8.150 nan 0.000 0.443 76 G N -0.140 108.636 108.800 -0.041 0.000 2.402 76 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.216 76 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.216 76 G C 1.551 176.554 174.900 0.172 0.000 1.162 76 G CA 0.982 46.209 45.100 0.213 0.000 0.777 76 G HN 0.419 nan 8.290 nan 0.000 0.539 77 L N -0.140 121.158 121.223 0.125 0.000 2.046 77 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 77 L C 3.192 179.957 176.870 -0.176 0.000 1.077 77 L CA 1.143 55.977 54.840 -0.010 0.000 0.747 77 L CB -0.440 41.567 42.059 -0.087 0.000 0.896 77 L HN 0.280 nan 8.230 nan 0.000 0.432 78 Q N -0.012 119.610 119.800 -0.296 0.000 2.084 78 Q HA -0.280 4.058 4.340 -0.004 0.000 0.202 78 Q C 2.231 178.111 176.000 -0.201 0.000 0.978 78 Q CA 1.626 57.234 55.803 -0.326 0.000 0.844 78 Q CB -0.124 28.284 28.738 -0.549 0.000 0.898 78 Q HN 0.389 nan 8.270 nan 0.000 0.426 79 K N 0.905 121.210 120.400 -0.159 0.000 2.097 79 K HA -0.118 4.199 4.320 -0.004 0.000 0.206 79 K C 1.836 178.426 176.600 -0.016 0.000 1.049 79 K CA 0.817 57.057 56.287 -0.077 0.000 0.933 79 K CB 0.002 32.474 32.500 -0.047 0.000 0.717 79 K HN 0.140 nan 8.250 nan 0.000 0.442 80 L N -0.468 120.765 121.223 0.016 0.000 2.478 80 L HA 0.062 4.400 4.340 -0.004 0.000 0.223 80 L C 1.105 178.078 176.870 0.171 0.000 1.140 80 L CA 0.641 55.548 54.840 0.112 0.000 0.842 80 L CB 0.026 42.198 42.059 0.188 0.000 0.953 80 L HN 0.604 nan 8.230 nan 0.000 0.452 81 G N -0.290 108.522 108.800 0.019 0.000 2.132 81 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.234 81 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.234 81 G C 0.362 175.132 174.900 -0.217 0.000 0.989 81 G CA -0.004 45.108 45.100 0.019 0.000 0.676 81 G HN 0.492 nan 8.290 nan 0.000 0.522 82 A N -0.847 121.592 122.820 -0.635 0.000 2.310 82 A HA 0.848 5.165 4.320 -0.004 0.000 0.260 82 A C 1.323 178.621 177.584 -0.475 0.000 1.112 82 A CA 1.458 52.849 52.037 -1.077 0.000 0.804 82 A CB 0.520 18.903 19.000 -1.029 0.000 1.081 82 A HN 1.619 nan 8.150 nan 0.000 0.499 83 K N -0.235 119.936 120.400 -0.382 0.000 2.424 83 K HA 0.269 4.587 4.320 -0.004 0.000 0.198 83 K C 0.789 177.318 176.600 -0.118 0.000 1.190 83 K CA 1.274 57.452 56.287 -0.182 0.000 0.935 83 K CB 0.061 32.492 32.500 -0.115 0.000 1.087 83 K HN 1.042 nan 8.250 nan 0.000 0.524 84 R N -1.796 118.626 120.500 -0.131 0.000 2.799 84 R HA 0.844 5.181 4.340 -0.004 0.000 0.270 84 R C -1.374 174.888 176.300 -0.062 0.000 1.010 84 R CA -0.399 55.684 56.100 -0.029 0.000 0.916 84 R CB 1.873 32.207 30.300 0.057 0.000 1.228 84 R HN 0.254 nan 8.270 nan 0.000 0.469 85 A N 1.365 124.163 122.820 -0.036 0.000 2.520 85 A HA 0.631 4.948 4.320 -0.004 0.000 0.298 85 A C -2.807 174.639 177.584 -0.229 0.000 1.051 85 A CA -1.908 49.989 52.037 -0.234 0.000 0.690 85 A CB 1.904 20.687 19.000 -0.361 0.000 1.281 85 A HN 0.603 nan 8.150 nan 0.000 0.402 86 P HA 0.313 nan 4.420 nan 0.000 0.267 86 P C -0.456 176.691 177.300 -0.255 0.000 1.205 86 P CA 0.386 63.115 63.100 -0.618 0.000 0.765 86 P CB 1.036 32.192 31.700 -0.907 0.000 0.828 87 S N 1.361 116.963 115.700 -0.163 0.000 2.546 87 S HA 0.458 4.926 4.470 -0.004 0.000 0.274 87 S C -0.603 173.979 174.600 -0.031 0.000 1.121 87 S CA -0.670 57.465 58.200 -0.108 0.000 0.887 87 S CB 1.646 64.732 63.200 -0.190 0.000 1.094 87 S HN 0.180 nan 8.310 nan 0.000 0.474 88 V N 3.308 123.209 119.914 -0.021 0.000 2.398 88 V HA 0.460 4.577 4.120 -0.004 0.000 0.286 88 V C -0.692 175.392 176.094 -0.017 0.000 1.026 88 V CA -0.703 61.612 62.300 0.026 0.000 0.868 88 V CB 1.281 33.157 31.823 0.088 0.000 0.982 88 V HN 0.699 nan 8.190 nan 0.000 0.443 89 I N 6.344 126.913 120.570 -0.002 0.000 2.315 89 I HA 0.432 4.599 4.170 -0.004 0.000 0.291 89 I C -0.041 176.111 176.117 0.059 0.000 1.006 89 I CA -0.166 61.139 61.300 0.009 0.000 1.265 89 I CB 1.034 39.053 38.000 0.032 0.000 1.387 89 I HN 0.392 nan 8.210 nan 0.000 0.475 90 L N 4.617 125.876 121.223 0.059 0.000 2.334 90 L HA 0.427 4.764 4.340 -0.004 0.000 0.272 90 L C 0.131 177.054 176.870 0.088 0.000 1.020 90 L CA -0.876 54.009 54.840 0.074 0.000 0.812 90 L CB 1.619 43.709 42.059 0.051 0.000 1.264 90 L HN 0.437 nan 8.230 nan 0.000 0.439 91 D N 0.070 120.522 120.400 0.088 0.000 2.365 91 D HA 0.008 4.646 4.640 -0.004 0.000 0.237 91 D C 0.500 176.846 176.300 0.077 0.000 1.190 91 D CA -0.052 54.007 54.000 0.099 0.000 0.867 91 D CB 0.676 41.533 40.800 0.095 0.000 1.050 91 D HN 0.374 nan 8.370 nan 0.000 0.491 92 Y N 3.789 124.016 120.300 -0.123 0.000 2.274 92 Y HA -0.108 4.440 4.550 -0.003 0.000 0.290 92 Y C 0.942 176.572 175.900 -0.450 0.000 1.145 92 Y CA 1.341 59.232 58.100 -0.347 0.000 1.203 92 Y CB -0.106 38.034 38.460 -0.534 0.000 0.984 92 Y HN 0.404 nan 8.280 nan 0.000 0.533 93 F N 0.139 120.084 119.950 -0.008 0.000 2.660 93 F HA 0.118 4.643 4.527 -0.004 0.000 0.302 93 F C 0.862 176.624 175.800 -0.064 0.000 1.103 93 F CA -0.461 57.489 58.000 -0.084 0.000 1.340 93 F CB -0.382 38.607 39.000 -0.019 0.000 1.048 93 F HN -0.109 nan 8.300 nan 0.000 0.551 94 D N 1.816 122.245 120.400 0.048 0.000 2.455 94 D HA -0.070 4.568 4.640 -0.004 0.000 0.241 94 D C 1.303 177.594 176.300 -0.015 0.000 1.138 94 D CA 0.263 54.281 54.000 0.031 0.000 0.877 94 D CB 1.013 41.831 40.800 0.031 0.000 1.187 94 D HN 0.564 nan 8.370 nan 0.000 0.451 95 E N 2.107 122.310 120.200 0.005 0.000 2.265 95 E HA -0.133 4.215 4.350 -0.004 0.000 0.196 95 E C 1.620 178.204 176.600 -0.027 0.000 0.996 95 E CA 0.913 57.306 56.400 -0.013 0.000 0.832 95 E CB -0.252 29.450 29.700 0.004 0.000 0.756 95 E HN 0.539 nan 8.360 nan 0.000 0.491 96 G N 1.289 110.083 108.800 -0.011 0.000 2.471 96 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.219 96 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.219 96 G C 0.675 175.547 174.900 -0.047 0.000 1.125 96 G CA 0.233 45.330 45.100 -0.005 0.000 0.775 96 G HN 0.148 nan 8.290 nan 0.000 0.548 97 V N 1.176 121.036 119.914 -0.090 0.000 2.408 97 V HA 0.583 4.700 4.120 -0.004 0.000 0.267 97 V C 0.505 176.491 176.094 -0.180 0.000 1.047 97 V CA -0.066 62.152 62.300 -0.137 0.000 0.937 97 V CB 0.329 32.028 31.823 -0.207 0.000 0.999 97 V HN 0.474 nan 8.190 nan 0.000 0.472 98 K N 3.549 123.858 120.400 -0.151 0.000 2.259 98 K HA 0.863 5.181 4.320 -0.004 0.000 0.249 98 K C -0.983 175.382 176.600 -0.392 0.000 0.942 98 K CA -0.643 55.470 56.287 -0.289 0.000 0.816 98 K CB 2.194 34.538 32.500 -0.261 0.000 1.155 98 K HN 0.527 nan 8.250 nan 0.000 0.428 99 V N 2.928 122.463 119.914 -0.630 0.000 2.604 99 V HA 0.849 4.967 4.120 -0.004 0.000 0.305 99 V C -1.517 174.053 176.094 -0.874 0.000 1.043 99 V CA -0.504 61.386 62.300 -0.683 0.000 0.888 99 V CB 1.002 32.488 31.823 -0.562 0.000 0.995 99 V HN 0.878 nan 8.190 nan 0.000 0.429 100 Y N 2.880 123.009 120.300 -0.285 0.000 3.013 100 Y HA 0.767 5.316 4.550 -0.002 0.000 0.310 100 Y C 0.564 176.286 175.900 -0.296 0.000 1.450 100 Y CA -0.509 57.451 58.100 -0.233 0.000 1.091 100 Y CB 1.701 40.038 38.460 -0.205 0.000 1.373 100 Y HN 0.558 nan 8.280 nan 0.000 0.590 101 T N -1.264 113.216 114.554 -0.124 0.000 2.858 101 T HA 0.519 4.867 4.350 -0.004 0.000 0.285 101 T C -1.931 172.502 174.700 -0.444 0.000 1.052 101 T CA -0.572 61.363 62.100 -0.274 0.000 1.009 101 T CB 0.550 69.255 68.868 -0.271 0.000 1.241 101 T HN 0.411 nan 8.240 nan 0.000 0.542 102 W N 0.569 121.724 121.300 -0.242 0.000 2.578 102 W HA 0.624 5.283 4.660 -0.002 0.000 0.353 102 W C -1.166 175.150 176.519 -0.337 0.000 1.088 102 W CA -0.639 56.626 57.345 -0.134 0.000 1.235 102 W CB 0.804 30.313 29.460 0.081 0.000 1.362 102 W HN 0.493 nan 8.180 nan 0.000 0.592 103 Y N 2.097 122.747 120.300 0.583 0.000 2.464 103 Y HA 0.330 4.878 4.550 -0.003 0.000 0.326 103 Y C -2.127 174.037 175.900 0.441 0.000 0.969 103 Y CA -2.906 55.466 58.100 0.452 0.000 1.270 103 Y CB 0.436 39.083 38.460 0.311 0.000 1.103 103 Y HN -0.055 nan 8.280 nan 0.000 0.491 104 P HA 0.253 nan 4.420 nan 0.000 0.267 104 P C -0.624 176.835 177.300 0.265 0.000 1.205 104 P CA 0.199 63.345 63.100 0.076 0.000 0.765 104 P CB 0.980 32.652 31.700 -0.047 0.000 0.828 105 A N 3.347 126.276 122.820 0.181 0.000 2.515 105 A HA 0.883 5.200 4.320 -0.004 0.000 0.296 105 A C -1.063 176.655 177.584 0.223 0.000 1.094 105 A CA -0.511 51.654 52.037 0.213 0.000 0.718 105 A CB 1.036 20.166 19.000 0.216 0.000 1.307 105 A HN 0.503 nan 8.150 nan 0.000 0.408 109 D N 0.282 120.780 120.400 0.164 0.000 2.396 109 D HA 0.324 4.962 4.640 -0.004 0.000 0.225 109 D C 1.395 177.732 176.300 0.062 0.000 1.121 109 D CA -0.284 53.785 54.000 0.115 0.000 0.853 109 D CB 1.532 42.353 40.800 0.035 0.000 1.043 109 D HN 0.241 nan 8.370 nan 0.000 0.500 110 V N 4.610 124.598 119.914 0.123 0.000 2.490 110 V HA -0.157 3.960 4.120 -0.004 0.000 0.250 110 V C 0.943 176.933 176.094 -0.174 0.000 1.061 110 V CA 1.192 63.455 62.300 -0.062 0.000 1.064 110 V CB -0.386 31.168 31.823 -0.447 0.000 0.670 110 V HN 0.531 nan 8.190 nan 0.000 0.461 114 I N 1.789 122.233 120.570 -0.211 0.000 2.226 114 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 114 I C 2.908 178.943 176.117 -0.138 0.000 1.100 114 I CA 2.392 63.566 61.300 -0.210 0.000 1.374 114 I CB -0.381 37.423 38.000 -0.327 0.000 1.057 114 I HN 0.623 nan 8.210 nan 0.000 0.413 115 E N 1.270 121.398 120.200 -0.119 0.000 2.085 115 E HA -0.245 4.102 4.350 -0.004 0.000 0.194 115 E C 2.236 178.794 176.600 -0.070 0.000 0.994 115 E CA 1.319 57.670 56.400 -0.082 0.000 0.801 115 E CB -0.613 29.046 29.700 -0.069 0.000 0.743 115 E HN 0.355 nan 8.360 nan 0.000 0.453 116 R N -0.291 120.160 120.500 -0.082 0.000 2.092 116 R HA 0.084 4.422 4.340 -0.004 0.000 0.231 116 R C 2.635 178.900 176.300 -0.057 0.000 1.119 116 R CA 1.132 57.190 56.100 -0.070 0.000 0.970 116 R CB -0.695 29.552 30.300 -0.088 0.000 0.864 116 R HN 0.491 nan 8.270 nan 0.000 0.440 117 L N 0.748 121.934 121.223 -0.061 0.000 2.017 117 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 117 L C 2.414 179.271 176.870 -0.021 0.000 1.073 117 L CA 1.535 56.355 54.840 -0.033 0.000 0.745 117 L CB -0.396 41.652 42.059 -0.019 0.000 0.894 117 L HN 0.128 nan 8.230 nan 0.000 0.432 118 K N 0.051 120.431 120.400 -0.034 0.000 2.147 118 K HA -0.107 4.211 4.320 -0.004 0.000 0.205 118 K C 2.165 178.756 176.600 -0.015 0.000 1.049 118 K CA 1.207 57.481 56.287 -0.021 0.000 0.936 118 K CB -0.236 32.246 32.500 -0.030 0.000 0.722 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 A N 1.424 124.231 122.820 -0.022 0.000 2.070 119 A HA -0.142 4.176 4.320 -0.004 0.000 0.220 119 A C 1.559 179.137 177.584 -0.011 0.000 1.159 119 A CA 1.278 53.305 52.037 -0.018 0.000 0.656 119 A CB -0.086 18.899 19.000 -0.024 0.000 0.800 119 A HN 0.145 nan 8.150 nan 0.000 0.453 120 E N -1.245 118.950 120.200 -0.009 0.000 2.465 120 E HA 0.199 4.547 4.350 -0.004 0.000 0.191 120 E C 1.098 177.703 176.600 0.008 0.000 1.053 120 E CA 0.597 56.996 56.400 -0.001 0.000 0.869 120 E CB -0.036 29.663 29.700 -0.002 0.000 0.977 120 E HN 0.754 nan 8.360 nan 0.000 0.483 121 G N 1.179 109.984 108.800 0.009 0.000 2.141 121 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.231 121 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.231 121 G C 0.244 175.158 174.900 0.024 0.000 0.984 121 G CA 0.096 45.206 45.100 0.015 0.000 0.660 121 G HN 0.200 nan 8.290 nan 0.000 0.525 122 L N 0.385 121.624 121.223 0.027 0.000 2.399 122 L HA 0.579 4.917 4.340 -0.004 0.000 0.266 122 L C 0.719 177.611 176.870 0.038 0.000 1.114 122 L CA -0.724 54.142 54.840 0.043 0.000 0.804 122 L CB 0.868 42.960 42.059 0.055 0.000 1.146 122 L HN 0.175 nan 8.230 nan 0.000 0.451 123 E N 0.984 121.216 120.200 0.053 0.000 2.231 123 E HA 0.476 4.823 4.350 -0.004 0.000 0.277 123 E C -1.281 175.357 176.600 0.064 0.000 0.999 123 E CA -0.639 55.792 56.400 0.052 0.000 0.827 123 E CB 2.315 32.050 29.700 0.059 0.000 1.101 123 E HN 0.188 nan 8.360 nan 0.000 0.393 124 V N 4.458 124.400 119.914 0.047 0.000 2.419 124 V HA 0.366 4.484 4.120 -0.004 0.000 0.287 124 V C -0.534 175.635 176.094 0.125 0.000 1.017 124 V CA -0.527 61.803 62.300 0.049 0.000 0.844 124 V CB 0.755 32.515 31.823 -0.106 0.000 1.011 124 V HN 0.560 nan 8.190 nan 0.000 0.429 125 I N 3.057 123.757 120.570 0.216 0.000 2.389 125 I HA 0.408 4.575 4.170 -0.004 0.000 0.288 125 I C 0.343 176.630 176.117 0.284 0.000 0.999 125 I CA -0.528 60.902 61.300 0.215 0.000 1.129 125 I CB 2.070 40.150 38.000 0.133 0.000 1.288 125 I HN 0.606 nan 8.210 nan 0.000 0.444 126 E N 5.286 125.640 120.200 0.257 0.000 2.417 126 E HA 0.011 4.359 4.350 -0.004 0.000 0.261 126 E C -1.053 175.546 176.600 -0.002 0.000 1.000 126 E CA 0.488 56.909 56.400 0.034 0.000 0.919 126 E CB 0.586 30.262 29.700 -0.039 0.000 0.955 126 E HN 0.440 nan 8.360 nan 0.000 0.455 127 D N 3.074 123.440 120.400 -0.056 0.000 2.548 127 D HA 0.087 4.725 4.640 -0.004 0.000 0.214 127 D C 0.322 176.594 176.300 -0.047 0.000 1.345 127 D CA 0.195 54.183 54.000 -0.019 0.000 0.945 127 D CB 0.865 41.685 40.800 0.034 0.000 1.499 127 D HN 0.498 nan 8.370 nan 0.000 0.579 128 E N 2.946 123.115 120.200 -0.051 0.000 2.338 128 E HA -0.142 4.205 4.350 -0.004 0.000 0.197 128 E C 1.099 177.680 176.600 -0.031 0.000 1.007 128 E CA 1.017 57.384 56.400 -0.056 0.000 0.849 128 E CB -0.257 29.413 29.700 -0.051 0.000 0.774 128 E HN 0.237 nan 8.360 nan 0.000 0.506 129 K N -0.581 119.812 120.400 -0.011 0.000 2.410 129 K HA 0.438 4.756 4.320 -0.004 0.000 0.200 129 K C 2.031 178.644 176.600 0.022 0.000 1.023 129 K CA 0.596 56.885 56.287 0.004 0.000 1.149 129 K CB 0.322 32.827 32.500 0.008 0.000 0.859 129 K HN 0.344 nan 8.250 nan 0.000 0.514 130 A N 1.555 124.392 122.820 0.028 0.000 1.883 130 A HA -0.237 4.080 4.320 -0.004 0.000 0.217 130 A C 2.234 179.862 177.584 0.074 0.000 1.186 130 A CA 1.899 53.974 52.037 0.064 0.000 0.624 130 A CB -0.316 18.734 19.000 0.084 0.000 0.822 130 A HN 0.460 nan 8.150 nan 0.000 0.444 131 E N 0.247 120.480 120.200 0.054 0.000 2.077 131 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 131 E C 1.262 177.896 176.600 0.056 0.000 0.989 131 E CA 0.857 57.294 56.400 0.061 0.000 0.800 131 E CB -0.128 29.588 29.700 0.026 0.000 0.746 131 E HN 0.756 nan 8.360 nan 0.000 0.452 138 E N -0.027 120.189 120.200 0.026 0.000 2.340 138 E HA 0.272 4.620 4.350 -0.004 0.000 0.194 138 E C 1.159 177.783 176.600 0.039 0.000 0.996 138 E CA 0.523 56.942 56.400 0.032 0.000 0.869 138 E CB 0.613 30.334 29.700 0.034 0.000 0.835 138 E HN 0.775 nan 8.360 nan 0.000 0.493 139 I N -4.847 115.750 120.570 0.045 0.000 3.145 139 I HA 0.604 4.772 4.170 -0.004 0.000 0.313 139 I C 0.754 176.895 176.117 0.040 0.000 1.122 139 I CA -0.972 60.366 61.300 0.062 0.000 0.987 139 I CB 1.621 39.678 38.000 0.096 0.000 1.236 139 I HN -0.268 nan 8.210 nan 0.000 0.453 140 A N 1.919 124.775 122.820 0.060 0.000 1.855 140 A HA 0.292 4.609 4.320 -0.004 0.000 0.215 140 A C 0.400 177.906 177.584 -0.129 0.000 1.191 140 A CA 1.477 53.503 52.037 -0.018 0.000 0.613 140 A CB -0.368 18.686 19.000 0.091 0.000 0.829 140 A HN 0.618 nan 8.150 nan 0.000 0.442 141 F N -2.977 117.077 119.950 0.174 0.000 2.641 141 F HA 0.602 5.126 4.527 -0.005 0.000 0.308 141 F C 0.041 175.974 175.800 0.222 0.000 1.105 141 F CA -0.642 57.501 58.000 0.239 0.000 0.964 141 F CB 1.673 40.904 39.000 0.385 0.000 1.294 141 F HN 0.178 nan 8.300 nan 0.000 0.442 142 A N 2.152 125.234 122.820 0.435 0.000 2.310 142 A HA 0.743 5.061 4.320 -0.004 0.000 0.299 142 A C -1.624 176.111 177.584 0.251 0.000 1.147 142 A CA -0.475 51.740 52.037 0.296 0.000 0.818 142 A CB 1.032 20.154 19.000 0.203 0.000 1.096 142 A HN 0.668 nan 8.150 nan 0.000 0.495 143 L N 4.158 125.480 121.223 0.165 0.000 2.318 143 L HA 0.571 4.908 4.340 -0.004 0.000 0.277 143 L C -1.285 175.720 176.870 0.224 0.000 1.008 143 L CA -0.268 54.559 54.840 -0.023 0.000 0.846 143 L CB 0.801 42.790 42.059 -0.118 0.000 1.220 143 L HN 0.498 nan 8.230 nan 0.000 0.423 144 I N 5.056 125.696 120.570 0.116 0.000 2.436 144 I HA 0.798 4.966 4.170 -0.004 0.000 0.289 144 I C 0.548 176.479 176.117 -0.311 0.000 1.010 144 I CA -0.230 61.063 61.300 -0.011 0.000 1.098 144 I CB 0.839 38.802 38.000 -0.062 0.000 1.266 144 I HN 0.739 nan 8.210 nan 0.000 0.434 145 G N 3.397 111.823 108.800 -0.624 0.000 2.899 145 G HA2 0.101 4.058 3.960 -0.004 0.000 0.137 145 G HA3 0.101 4.058 3.960 -0.004 0.000 0.137 145 G C 0.354 174.872 174.900 -0.636 0.000 1.198 145 G CA 0.469 44.859 45.100 -1.183 0.000 1.126 145 G HN 0.343 nan 8.290 nan 0.000 0.589 146 E N -0.140 119.726 120.200 -0.556 0.000 2.085 146 E HA 0.024 4.372 4.350 -0.004 0.000 0.194 146 E C 1.239 177.766 176.600 -0.120 0.000 0.994 146 E CA 2.025 58.307 56.400 -0.197 0.000 0.801 146 E CB -0.296 29.374 29.700 -0.049 0.000 0.743 146 E HN 0.397 nan 8.360 nan 0.000 0.453 147 K N -0.893 119.488 120.400 -0.031 0.000 2.211 147 K HA 0.635 4.952 4.320 -0.004 0.000 0.237 147 K C -0.252 176.193 176.600 -0.258 0.000 1.002 147 K CA -0.056 56.124 56.287 -0.178 0.000 0.885 147 K CB 1.785 34.115 32.500 -0.284 0.000 1.136 147 K HN 0.200 nan 8.250 nan 0.000 0.448 148 S N 0.611 116.020 115.700 -0.485 0.000 2.605 148 S HA 0.722 5.190 4.470 -0.004 0.000 0.308 148 S C -1.402 172.918 174.600 -0.467 0.000 1.113 148 S CA -0.693 57.323 58.200 -0.306 0.000 1.049 148 S CB -0.153 62.943 63.200 -0.172 0.000 1.001 148 S HN 0.427 nan 8.310 nan 0.000 0.480 149 F N 2.421 122.413 119.950 0.069 0.000 2.532 149 F HA 0.757 5.281 4.527 -0.004 0.000 0.321 149 F C 0.467 176.312 175.800 0.075 0.000 1.089 149 F CA -0.901 57.135 58.000 0.059 0.000 0.926 149 F CB 1.977 41.002 39.000 0.041 0.000 1.168 149 F HN 0.682 nan 8.300 nan 0.000 0.459 150 A N 3.286 126.265 122.820 0.265 0.000 2.301 150 A HA 0.786 5.104 4.320 -0.004 0.000 0.312 150 A C -0.689 177.025 177.584 0.215 0.000 1.182 150 A CA -0.525 51.637 52.037 0.208 0.000 0.826 150 A CB 0.249 19.335 19.000 0.143 0.000 1.134 150 A HN 0.754 nan 8.150 nan 0.000 0.501 151 I N 4.695 125.403 120.570 0.230 0.000 2.388 151 I HA 0.270 4.438 4.170 -0.004 0.000 0.281 151 I C -2.176 174.048 176.117 0.177 0.000 1.046 151 I CA -2.078 59.351 61.300 0.214 0.000 1.187 151 I CB 1.655 39.829 38.000 0.291 0.000 1.351 151 I HN 0.440 nan 8.210 nan 0.000 0.472 152 P HA 0.351 nan 4.420 nan 0.000 0.272 152 P C 0.343 177.698 177.300 0.092 0.000 1.230 152 P CA 0.422 63.583 63.100 0.101 0.000 0.788 152 P CB 1.152 32.901 31.700 0.080 0.000 0.949 153 G N -0.367 108.476 108.800 0.072 0.000 2.280 153 G HA2 0.390 4.348 3.960 -0.004 0.000 0.277 153 G HA3 0.390 4.348 3.960 -0.004 0.000 0.277 153 G C -0.587 174.339 174.900 0.044 0.000 1.288 153 G CA -0.166 44.969 45.100 0.059 0.000 1.075 153 G HN 0.792 nan 8.290 nan 0.000 0.480 154 G N -2.095 106.728 108.800 0.039 0.000 3.187 154 G HA2 0.633 4.590 3.960 -0.004 0.000 0.175 154 G HA3 0.633 4.590 3.960 -0.004 0.000 0.175 154 G C 1.047 175.965 174.900 0.029 0.000 1.112 154 G CA 0.645 45.761 45.100 0.026 0.000 0.821 154 G HN 1.610 nan 8.290 nan 0.000 0.636 155 L N 0.513 121.765 121.223 0.047 0.000 2.013 155 L HA 0.008 4.345 4.340 -0.004 0.000 0.212 155 L C 2.528 179.437 176.870 0.065 0.000 1.073 155 L CA 2.467 57.350 54.840 0.072 0.000 0.753 155 L CB -0.555 41.555 42.059 0.084 0.000 0.890 155 L HN 0.490 nan 8.230 nan 0.000 0.432 156 E N -0.281 119.950 120.200 0.052 0.000 2.106 156 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 156 E C 2.096 178.735 176.600 0.064 0.000 0.984 156 E CA 1.265 57.695 56.400 0.050 0.000 0.806 156 E CB -0.088 29.634 29.700 0.037 0.000 0.750 156 E HN 0.591 nan 8.360 nan 0.000 0.458 157 E N 1.085 121.327 120.200 0.070 0.000 2.106 157 E HA -0.081 4.266 4.350 -0.004 0.000 0.192 157 E C 0.940 177.628 176.600 0.147 0.000 0.984 157 E CA 0.506 56.964 56.400 0.097 0.000 0.806 157 E CB -0.053 29.706 29.700 0.099 0.000 0.750 157 E HN 0.283 nan 8.360 nan 0.000 0.458 161 V N 1.890 121.839 119.914 0.059 0.000 2.287 161 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 161 V C 1.953 177.960 176.094 -0.145 0.000 1.053 161 V CA 2.575 64.846 62.300 -0.049 0.000 1.027 161 V CB -0.387 31.416 31.823 -0.032 0.000 0.646 161 V HN 0.268 nan 8.190 nan 0.000 0.447 162 S N -0.782 114.893 115.700 -0.041 0.000 2.382 162 S HA -0.232 4.235 4.470 -0.004 0.000 0.228 162 S C 1.990 176.572 174.600 -0.030 0.000 1.027 162 S CA 1.736 59.912 58.200 -0.039 0.000 0.991 162 S CB -0.300 62.943 63.200 0.072 0.000 0.823 162 S HN 0.619 nan 8.310 nan 0.000 0.469 163 K N 1.305 121.698 120.400 -0.012 0.000 2.026 163 K HA -0.088 4.229 4.320 -0.004 0.000 0.208 163 K C 1.938 178.516 176.600 -0.037 0.000 1.048 163 K CA 1.333 57.612 56.287 -0.012 0.000 0.929 163 K CB -0.280 32.219 32.500 -0.001 0.000 0.713 163 K HN 0.165 nan 8.250 nan 0.000 0.439 164 V N 1.991 121.869 119.914 -0.059 0.000 2.287 164 V HA -0.273 3.844 4.120 -0.004 0.000 0.248 164 V C 2.379 178.408 176.094 -0.109 0.000 1.053 164 V CA 1.741 63.993 62.300 -0.081 0.000 1.027 164 V CB -0.392 31.377 31.823 -0.090 0.000 0.646 164 V HN 0.340 nan 8.190 nan 0.000 0.447 165 L N -0.134 121.000 121.223 -0.148 0.000 2.046 165 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 165 L C 2.374 179.197 176.870 -0.078 0.000 1.077 165 L CA 2.051 56.797 54.840 -0.157 0.000 0.747 165 L CB -0.702 41.220 42.059 -0.228 0.000 0.896 165 L HN 0.392 nan 8.230 nan 0.000 0.432 166 D N 0.073 120.452 120.400 -0.036 0.000 2.117 166 D HA -0.190 4.447 4.640 -0.004 0.000 0.197 166 D C 2.082 178.374 176.300 -0.014 0.000 0.987 166 D CA 1.234 55.235 54.000 0.002 0.000 0.829 166 D CB 0.158 40.969 40.800 0.019 0.000 0.961 166 D HN 0.284 nan 8.370 nan 0.000 0.460 167 E N -0.678 119.505 120.200 -0.029 0.000 2.077 167 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 167 E C 2.247 178.823 176.600 -0.040 0.000 0.989 167 E CA 0.897 57.279 56.400 -0.030 0.000 0.800 167 E CB -0.081 29.599 29.700 -0.034 0.000 0.746 167 E HN 0.402 nan 8.360 nan 0.000 0.452 168 M N 0.620 120.182 119.600 -0.063 0.000 2.229 168 M HA -0.134 4.344 4.480 -0.004 0.000 0.264 168 M C 1.972 178.238 176.300 -0.056 0.000 1.063 168 M CA 1.010 56.264 55.300 -0.077 0.000 1.114 168 M CB -0.142 32.380 32.600 -0.131 0.000 1.387 168 M HN 0.031 nan 8.290 nan 0.000 0.420 169 D N 0.390 120.765 120.400 -0.042 0.000 2.084 169 D HA -0.188 4.449 4.640 -0.004 0.000 0.194 169 D C 2.039 178.336 176.300 -0.006 0.000 0.990 169 D CA 1.528 55.519 54.000 -0.015 0.000 0.826 169 D CB -0.024 40.778 40.800 0.002 0.000 0.971 169 D HN 0.185 nan 8.370 nan 0.000 0.453 170 Q N 0.222 120.019 119.800 -0.005 0.000 2.124 170 Q HA 0.018 4.355 4.340 -0.004 0.000 0.202 170 Q C 0.974 176.970 176.000 -0.006 0.000 0.977 170 Q CA 0.980 56.782 55.803 -0.001 0.000 0.850 170 Q CB -0.572 28.166 28.738 -0.000 0.000 0.901 170 Q HN 0.366 nan 8.270 nan 0.000 0.429 174 I N -1.198 119.351 120.570 -0.036 0.000 3.042 174 I HA 0.601 4.769 4.170 -0.004 0.000 0.310 174 I C -1.016 175.123 176.117 0.037 0.000 1.117 174 I CA -1.019 60.282 61.300 0.001 0.000 1.003 174 I CB 2.303 40.249 38.000 -0.091 0.000 1.228 174 I HN -0.288 nan 8.210 nan 0.000 0.443 175 E N 3.183 123.437 120.200 0.091 0.000 2.156 175 E HA 0.442 4.789 4.350 -0.004 0.000 0.279 175 E C -1.295 175.367 176.600 0.102 0.000 0.965 175 E CA -0.645 55.801 56.400 0.078 0.000 0.789 175 E CB 2.480 32.227 29.700 0.078 0.000 1.098 175 E HN 0.518 nan 8.360 nan 0.000 0.397 176 L N 4.507 125.755 121.223 0.042 0.000 2.280 176 L HA 0.364 4.701 4.340 -0.004 0.000 0.287 176 L C -0.795 176.017 176.870 -0.095 0.000 1.023 176 L CA -0.858 53.967 54.840 -0.025 0.000 0.819 176 L CB 1.276 43.296 42.059 -0.066 0.000 1.212 176 L HN 0.292 nan 8.230 nan 0.000 0.420 177 V N 2.157 121.986 119.914 -0.141 0.000 2.914 177 V HA 0.624 4.741 4.120 -0.004 0.000 0.314 177 V C -1.330 174.606 176.094 -0.263 0.000 1.084 177 V CA -0.780 61.437 62.300 -0.138 0.000 0.963 177 V CB 1.719 33.506 31.823 -0.061 0.000 1.025 177 V HN 0.599 nan 8.190 nan 0.000 0.432 178 Y N 1.986 122.286 120.300 -0.000 0.000 2.328 178 Y HA 0.659 5.206 4.550 -0.005 0.000 0.333 178 Y C -0.551 175.485 175.900 0.227 0.000 0.958 178 Y CA -0.488 57.687 58.100 0.124 0.000 1.167 178 Y CB 1.630 40.013 38.460 -0.129 0.000 1.151 178 Y HN 0.654 nan 8.280 nan 0.000 0.470 179 Y N 0.868 121.476 120.300 0.514 0.000 2.308 179 Y HA 0.323 4.870 4.550 -0.006 0.000 0.329 179 Y C 1.380 177.645 175.900 0.609 0.000 1.111 179 Y CA -0.118 58.273 58.100 0.485 0.000 1.179 179 Y CB 1.706 40.357 38.460 0.318 0.000 1.201 179 Y HN 0.868 nan 8.280 nan 0.000 0.483 180 G N 3.518 112.618 108.800 0.501 0.000 2.408 180 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.217 180 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.217 180 G C 0.192 175.195 174.900 0.172 0.000 1.150 180 G CA 0.347 45.461 45.100 0.022 0.000 0.776 180 G HN 0.446 nan 8.290 nan 0.000 0.542 181 L N -0.238 121.127 121.223 0.237 0.000 2.341 181 L HA 0.372 4.710 4.340 -0.004 0.000 0.278 181 L C 1.226 178.055 176.870 -0.069 0.000 1.005 181 L CA -0.734 54.154 54.840 0.081 0.000 0.818 181 L CB 2.332 44.390 42.059 -0.001 0.000 1.259 181 L HN 0.026 nan 8.230 nan 0.000 0.418 182 K N 2.102 122.225 120.400 -0.462 0.000 2.097 182 K HA -0.204 4.114 4.320 -0.004 0.000 0.206 182 K C 1.905 178.284 176.600 -0.369 0.000 1.049 182 K CA 1.938 57.782 56.287 -0.739 0.000 0.933 182 K CB 0.288 32.245 32.500 -0.905 0.000 0.717 182 K HN 0.812 nan 8.250 nan 0.000 0.442 183 E N 1.372 121.428 120.200 -0.240 0.000 2.110 183 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 183 E C 1.590 178.103 176.600 -0.145 0.000 0.988 183 E CA 1.786 58.086 56.400 -0.167 0.000 0.804 183 E CB -0.676 28.954 29.700 -0.116 0.000 0.745 183 E HN 0.435 nan 8.360 nan 0.000 0.458 184 D N 0.000 120.342 120.400 -0.096 0.000 2.117 184 D HA 0.000 4.638 4.640 -0.004 0.000 0.198 184 D C 2.283 178.429 176.300 -0.255 0.000 0.982 184 D CA 1.693 55.676 54.000 -0.029 0.000 0.828 184 D CB -0.523 40.394 40.800 0.195 0.000 0.967 184 D HN 0.480 nan 8.370 nan 0.000 0.464 185 A N 1.230 123.715 122.820 -0.559 0.000 1.883 185 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 185 A C 2.062 179.337 177.584 -0.516 0.000 1.186 185 A CA 1.584 53.021 52.037 -1.000 0.000 0.624 185 A CB -0.414 18.142 19.000 -0.740 0.000 0.822 185 A HN 0.141 nan 8.150 nan 0.000 0.444 186 K N -0.486 119.706 120.400 -0.346 0.000 2.057 186 K HA -0.051 4.267 4.320 -0.004 0.000 0.207 186 K C 2.323 178.805 176.600 -0.197 0.000 1.049 186 K CA 1.058 57.194 56.287 -0.251 0.000 0.931 186 K CB -0.326 32.048 32.500 -0.209 0.000 0.714 186 K HN 0.449 nan 8.250 nan 0.000 0.440 187 A N 1.868 124.588 122.820 -0.166 0.000 1.933 187 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 187 A C 1.574 179.101 177.584 -0.095 0.000 1.175 187 A CA 1.910 53.883 52.037 -0.107 0.000 0.628 187 A CB -0.357 18.601 19.000 -0.069 0.000 0.814 187 A HN 0.165 nan 8.150 nan 0.000 0.444 188 D N -0.871 119.458 120.400 -0.118 0.000 2.224 188 D HA -0.044 4.594 4.640 -0.004 0.000 0.205 188 D C 1.963 178.203 176.300 -0.099 0.000 0.965 188 D CA 0.876 54.835 54.000 -0.067 0.000 0.852 188 D CB -0.265 40.540 40.800 0.007 0.000 0.947 188 D HN 0.452 nan 8.370 nan 0.000 0.494 189 M N 0.383 119.882 119.600 -0.169 0.000 2.132 189 M HA -0.153 4.324 4.480 -0.004 0.000 0.263 189 M C 2.494 178.713 176.300 -0.135 0.000 1.065 189 M CA 1.848 57.043 55.300 -0.175 0.000 1.122 189 M CB -0.215 32.239 32.600 -0.243 0.000 1.365 189 M HN 0.071 nan 8.290 nan 0.000 0.411 190 E N 1.233 121.360 120.200 -0.122 0.000 2.085 190 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 190 E C 1.769 178.329 176.600 -0.067 0.000 0.994 190 E CA 1.871 58.215 56.400 -0.093 0.000 0.801 190 E CB -0.875 28.774 29.700 -0.085 0.000 0.743 190 E HN 0.617 nan 8.360 nan 0.000 0.453 191 K N -1.524 118.843 120.400 -0.055 0.000 2.504 191 K HA 0.200 4.518 4.320 -0.004 0.000 0.195 191 K C 1.428 178.012 176.600 -0.027 0.000 1.036 191 K CA 0.413 56.681 56.287 -0.032 0.000 0.984 191 K CB 0.243 32.733 32.500 -0.017 0.000 0.788 191 K HN 0.534 nan 8.250 nan 0.000 0.488 192 G N 1.097 109.873 108.800 -0.040 0.000 2.136 192 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.242 192 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.242 192 G C 0.714 175.608 174.900 -0.011 0.000 0.989 192 G CA 0.569 45.651 45.100 -0.030 0.000 0.682 192 G HN 0.269 nan 8.290 nan 0.000 0.522 193 E N -0.944 119.254 120.200 -0.004 0.000 2.158 193 E HA 0.282 4.630 4.350 -0.004 0.000 0.191 193 E C 1.482 178.103 176.600 0.034 0.000 0.982 193 E CA 1.266 57.683 56.400 0.028 0.000 0.823 193 E CB 0.007 29.741 29.700 0.056 0.000 0.766 193 E HN 1.150 nan 8.360 nan 0.000 0.468 194 I N -3.365 117.199 120.570 -0.009 0.000 3.042 194 I HA 0.523 4.690 4.170 -0.004 0.000 0.310 194 I C 0.194 176.236 176.117 -0.126 0.000 1.117 194 I CA -0.928 60.347 61.300 -0.042 0.000 1.003 194 I CB 2.312 40.292 38.000 -0.034 0.000 1.228 194 I HN -0.273 nan 8.210 nan 0.000 0.443 195 D N 0.872 121.160 120.400 -0.187 0.000 2.338 195 D HA 0.112 4.750 4.640 -0.004 0.000 0.224 195 D C -0.585 175.489 176.300 -0.377 0.000 0.967 195 D CA 1.561 55.449 54.000 -0.186 0.000 0.896 195 D CB 0.509 41.306 40.800 -0.005 0.000 1.028 195 D HN 0.422 nan 8.370 nan 0.000 0.493 196 Y N -0.352 119.518 120.300 -0.715 0.000 2.562 196 Y HA 0.420 4.969 4.550 -0.003 0.000 0.345 196 Y C -0.677 174.893 175.900 -0.550 0.000 1.045 196 Y CA -0.936 56.773 58.100 -0.651 0.000 1.028 196 Y CB 2.528 40.529 38.460 -0.764 0.000 1.297 196 Y HN -0.350 nan 8.280 nan 0.000 0.463 197 V N 3.407 123.198 119.914 -0.205 0.000 2.735 197 V HA 0.577 4.694 4.120 -0.004 0.000 0.310 197 V C -1.589 174.493 176.094 -0.020 0.000 1.061 197 V CA -0.937 61.332 62.300 -0.052 0.000 0.913 197 V CB 1.467 33.252 31.823 -0.063 0.000 1.005 197 V HN 0.586 nan 8.190 nan 0.000 0.428 198 F N 6.286 126.322 119.950 0.143 0.000 2.410 198 F HA 0.606 5.131 4.527 -0.004 0.000 0.349 198 F C 0.318 176.362 175.800 0.406 0.000 1.117 198 F CA -0.275 57.817 58.000 0.153 0.000 1.104 198 F CB 1.353 40.203 39.000 -0.251 0.000 1.122 198 F HN 0.242 nan 8.300 nan 0.000 0.483 199 I N 4.940 125.886 120.570 0.627 0.000 2.406 199 I HA 0.518 4.685 4.170 -0.004 0.000 0.290 199 I C -0.286 176.158 176.117 0.545 0.000 0.999 199 I CA -0.674 60.989 61.300 0.604 0.000 1.124 199 I CB 1.623 39.840 38.000 0.363 0.000 1.289 199 I HN 0.661 nan 8.210 nan 0.000 0.441 203 P HA 0.476 nan 4.420 nan 0.000 0.274 203 P C 0.304 177.542 177.300 -0.103 0.000 1.246 203 P CA 0.152 63.152 63.100 -0.165 0.000 0.795 203 P CB 0.614 32.150 31.700 -0.273 0.000 1.006 204 T N -2.101 112.437 114.554 -0.026 0.000 2.849 204 T HA 0.221 4.568 4.350 -0.004 0.000 0.284 204 T C 1.222 175.945 174.700 0.037 0.000 1.004 204 T CA -0.645 61.444 62.100 -0.018 0.000 1.021 204 T CB 0.964 69.845 68.868 0.022 0.000 1.013 204 T HN 0.290 nan 8.240 nan 0.000 0.527 205 K N 0.411 120.815 120.400 0.006 0.000 2.103 205 K HA -0.142 4.175 4.320 -0.004 0.000 0.207 205 K C 2.222 179.014 176.600 0.320 0.000 1.048 205 K CA 1.701 58.019 56.287 0.051 0.000 0.930 205 K CB -0.170 32.081 32.500 -0.414 0.000 0.716 205 K HN 0.638 nan 8.250 nan 0.000 0.444 206 E N 1.037 121.451 120.200 0.357 0.000 2.077 206 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 206 E C 1.764 178.509 176.600 0.241 0.000 0.989 206 E CA 1.291 57.906 56.400 0.358 0.000 0.800 206 E CB -0.020 29.788 29.700 0.180 0.000 0.746 206 E HN 0.324 nan 8.360 nan 0.000 0.452 207 E N -0.093 120.222 120.200 0.193 0.000 2.110 207 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 207 E C 2.061 178.803 176.600 0.238 0.000 0.988 207 E CA 1.102 57.620 56.400 0.197 0.000 0.804 207 E CB 0.016 29.843 29.700 0.211 0.000 0.745 207 E HN 0.065 nan 8.360 nan 0.000 0.458 208 V N 1.041 121.115 119.914 0.266 0.000 2.295 208 V HA -0.280 3.837 4.120 -0.004 0.000 0.246 208 V C 2.289 178.419 176.094 0.059 0.000 1.049 208 V CA 1.838 64.261 62.300 0.205 0.000 1.024 208 V CB -0.327 31.561 31.823 0.109 0.000 0.648 208 V HN 0.295 nan 8.190 nan 0.000 0.447 209 M N 0.602 120.280 119.600 0.129 0.000 2.175 209 M HA -0.132 4.345 4.480 -0.004 0.000 0.264 209 M C 2.178 178.518 176.300 0.067 0.000 1.063 209 M CA 2.167 57.520 55.300 0.088 0.000 1.119 209 M CB -0.601 32.181 32.600 0.303 0.000 1.377 209 M HN 0.344 nan 8.290 nan 0.000 0.415 210 E N -0.199 120.055 120.200 0.090 0.000 2.110 210 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 210 E C 1.996 178.584 176.600 -0.020 0.000 0.988 210 E CA 1.527 57.950 56.400 0.037 0.000 0.804 210 E CB -0.903 28.825 29.700 0.047 0.000 0.745 210 E HN 0.635 nan 8.360 nan 0.000 0.458 211 L N 0.018 121.206 121.223 -0.059 0.000 2.027 211 L HA 0.016 4.354 4.340 -0.004 0.000 0.206 211 L C 2.735 179.531 176.870 -0.123 0.000 1.074 211 L CA 2.006 56.749 54.840 -0.162 0.000 0.745 211 L CB -0.760 41.057 42.059 -0.402 0.000 0.898 211 L HN 0.292 nan 8.230 nan 0.000 0.433 212 V N -0.723 119.139 119.914 -0.088 0.000 2.515 212 V HA -0.281 3.837 4.120 -0.004 0.000 0.250 212 V C 2.447 178.505 176.094 -0.061 0.000 1.058 212 V CA 1.764 64.022 62.300 -0.070 0.000 1.064 212 V CB -0.340 31.441 31.823 -0.070 0.000 0.675 212 V HN 0.504 nan 8.190 nan 0.000 0.461 213 K N 0.127 120.499 120.400 -0.047 0.000 2.283 213 K HA -0.100 4.218 4.320 -0.004 0.000 0.202 213 K C 1.872 178.450 176.600 -0.037 0.000 1.048 213 K CA 1.308 57.574 56.287 -0.036 0.000 0.948 213 K CB -0.103 32.387 32.500 -0.017 0.000 0.742 213 K HN 0.614 nan 8.250 nan 0.000 0.458 214 R N -0.671 119.802 120.500 -0.045 0.000 2.393 214 R HA 0.152 4.490 4.340 -0.004 0.000 0.244 214 R C 0.632 176.903 176.300 -0.047 0.000 0.920 214 R CA 0.570 56.644 56.100 -0.043 0.000 1.076 214 R CB 0.296 30.570 30.300 -0.043 0.000 1.119 214 R HN 0.071 nan 8.270 nan 0.000 0.524 215 G N 0.822 109.591 108.800 -0.052 0.000 2.136 215 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.242 215 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.242 215 G C -0.256 174.612 174.900 -0.054 0.000 0.989 215 G CA 0.475 45.548 45.100 -0.045 0.000 0.682 215 G HN 0.504 nan 8.290 nan 0.000 0.522 216 E N -0.365 119.784 120.200 -0.086 0.000 2.232 216 E HA 0.772 5.119 4.350 -0.004 0.000 0.264 216 E C 0.289 176.798 176.600 -0.152 0.000 0.973 216 E CA -0.095 56.237 56.400 -0.113 0.000 0.849 216 E CB 1.998 31.615 29.700 -0.138 0.000 1.198 216 E HN 1.059 nan 8.360 nan 0.000 0.407 217 V N -0.382 119.441 119.914 -0.152 0.000 2.876 217 V HA 0.625 4.743 4.120 -0.004 0.000 0.312 217 V C -0.461 175.540 176.094 -0.155 0.000 1.085 217 V CA -0.981 61.233 62.300 -0.144 0.000 0.945 217 V CB 1.096 32.888 31.823 -0.051 0.000 1.017 217 V HN 0.547 nan 8.190 nan 0.000 0.428 218 F N 1.895 121.853 119.950 0.013 0.000 2.390 218 F HA 0.604 5.129 4.527 -0.003 0.000 0.307 218 F C 1.530 177.318 175.800 -0.019 0.000 1.227 218 F CA 0.577 58.581 58.000 0.007 0.000 1.179 218 F CB 0.835 39.856 39.000 0.035 0.000 1.280 218 F HN 0.924 nan 8.300 nan 0.000 0.548 219 S N 1.116 116.956 115.700 0.233 0.000 2.596 219 S HA 0.346 4.813 4.470 -0.004 0.000 0.260 219 S C -2.542 172.110 174.600 0.086 0.000 1.336 219 S CA -1.129 57.151 58.200 0.133 0.000 0.993 219 S CB 0.560 63.852 63.200 0.154 0.000 0.923 219 S HN 0.225 nan 8.310 nan 0.000 0.567 223 T N 0.815 115.434 114.554 0.108 0.000 2.895 223 T HA 0.774 5.122 4.350 -0.004 0.000 0.283 223 T C -0.601 174.162 174.700 0.105 0.000 1.014 223 T CA -0.772 61.350 62.100 0.037 0.000 1.037 223 T CB 2.548 71.517 68.868 0.167 0.000 1.006 223 T HN 0.287 nan 8.240 nan 0.000 0.468 224 R N 1.691 122.078 120.500 -0.189 0.000 2.521 224 R HA 0.338 4.676 4.340 -0.004 0.000 0.295 224 R C -1.319 174.878 176.300 -0.171 0.000 1.183 224 R CA -0.565 55.401 56.100 -0.224 0.000 0.957 224 R CB 0.585 30.402 30.300 -0.805 0.000 1.171 224 R HN 0.854 nan 8.270 nan 0.000 0.494 225 H N 1.131 120.232 119.070 0.052 0.000 2.487 225 H HA 0.426 4.980 4.556 -0.004 0.000 0.333 225 H C -0.450 174.889 175.328 0.018 0.000 1.114 225 H CA -0.269 55.791 56.048 0.019 0.000 1.310 225 H CB 1.883 31.675 29.762 0.050 0.000 1.462 225 H HN 0.130 nan 8.280 nan 0.000 0.516 226 V N 4.476 124.461 119.914 0.119 0.000 2.638 226 V HA 0.299 4.416 4.120 -0.004 0.000 0.306 226 V C -0.293 175.790 176.094 -0.018 0.000 1.052 226 V CA -0.758 61.581 62.300 0.066 0.000 0.885 226 V CB 1.694 33.607 31.823 0.150 0.000 0.999 226 V HN 0.532 nan 8.190 nan 0.000 0.424 227 L N 4.505 125.654 121.223 -0.123 0.000 2.335 227 L HA 0.530 4.867 4.340 -0.004 0.000 0.268 227 L C -1.623 175.135 176.870 -0.185 0.000 1.016 227 L CA -1.810 52.881 54.840 -0.248 0.000 0.805 227 L CB 1.673 43.367 42.059 -0.609 0.000 1.311 227 L HN 0.378 nan 8.230 nan 0.000 0.456 228 P HA -0.024 nan 4.420 nan 0.000 0.230 228 P C -0.797 176.593 177.300 0.151 0.000 1.158 228 P CA 0.968 64.103 63.100 0.058 0.000 0.769 228 P CB 0.040 31.844 31.700 0.173 0.000 0.807 229 F N -3.325 116.649 119.950 0.040 0.000 2.664 229 F HA 0.587 5.111 4.527 -0.005 0.000 0.317 229 F C -0.972 174.858 175.800 0.049 0.000 1.108 229 F CA -2.040 55.985 58.000 0.041 0.000 0.957 229 F CB 0.740 39.762 39.000 0.037 0.000 1.365 229 F HN -0.464 nan 8.300 nan 0.000 0.475 230 I N 2.542 123.253 120.570 0.235 0.000 2.321 230 I HA 0.374 4.542 4.170 -0.004 0.000 0.291 230 I C -2.466 173.848 176.117 0.328 0.000 0.998 230 I CA -2.215 59.178 61.300 0.155 0.000 1.227 230 I CB 1.625 39.700 38.000 0.126 0.000 1.368 230 I HN 0.291 nan 8.210 nan 0.000 0.466 231 P HA -0.004 nan 4.420 nan 0.000 0.267 231 P C -0.611 176.818 177.300 0.215 0.000 1.205 231 P CA -0.059 63.237 63.100 0.325 0.000 0.765 231 P CB 0.426 32.273 31.700 0.244 0.000 0.828 232 D N 2.612 123.124 120.400 0.186 0.000 2.382 232 D HA 0.029 4.666 4.640 -0.004 0.000 0.240 232 D C 0.284 176.679 176.300 0.158 0.000 1.146 232 D CA -0.189 53.899 54.000 0.146 0.000 0.897 232 D CB 0.690 41.556 40.800 0.111 0.000 1.197 232 D HN 0.288 nan 8.370 nan 0.000 0.432 233 K N 1.993 122.489 120.400 0.159 0.000 2.276 233 K HA 0.301 4.618 4.320 -0.004 0.000 0.259 233 K C 0.362 177.061 176.600 0.166 0.000 1.001 233 K CA -0.377 56.040 56.287 0.216 0.000 0.927 233 K CB 0.650 33.290 32.500 0.233 0.000 0.969 233 K HN 0.534 nan 8.250 nan 0.000 0.490 234 I N -2.429 118.246 120.570 0.175 0.000 3.237 234 I HA 0.483 4.651 4.170 -0.004 0.000 0.308 234 I C -1.041 175.173 176.117 0.161 0.000 1.093 234 I CA -0.975 60.398 61.300 0.121 0.000 1.001 234 I CB 2.071 40.028 38.000 -0.072 0.000 1.245 234 I HN 0.644 nan 8.210 nan 0.000 0.485 235 D N 1.947 122.436 120.400 0.147 0.000 2.517 235 D HA 0.404 5.041 4.640 -0.004 0.000 0.263 235 D C -1.572 174.838 176.300 0.184 0.000 1.233 235 D CA -0.092 54.008 54.000 0.167 0.000 0.849 235 D CB 1.112 41.992 40.800 0.133 0.000 1.261 235 D HN 0.387 nan 8.370 nan 0.000 0.516 236 V N 1.873 121.912 119.914 0.208 0.000 2.417 236 V HA 0.355 4.472 4.120 -0.004 0.000 0.291 236 V C 0.416 176.659 176.094 0.248 0.000 1.024 236 V CA -0.880 61.564 62.300 0.240 0.000 0.861 236 V CB 1.641 33.604 31.823 0.233 0.000 0.985 236 V HN 0.141 nan 8.190 nan 0.000 0.436 237 K N 3.763 124.288 120.400 0.208 0.000 2.401 237 K HA 0.129 4.447 4.320 -0.004 0.000 0.278 237 K C 0.948 177.666 176.600 0.196 0.000 1.018 237 K CA -0.392 56.001 56.287 0.176 0.000 0.981 237 K CB 1.067 33.645 32.500 0.129 0.000 0.933 237 K HN 0.657 nan 8.250 nan 0.000 0.477 238 L N 3.538 124.880 121.223 0.199 0.000 2.081 238 L HA -0.255 4.083 4.340 -0.004 0.000 0.212 238 L C 2.613 179.657 176.870 0.289 0.000 1.080 238 L CA 2.641 57.624 54.840 0.238 0.000 0.754 238 L CB -0.779 41.408 42.059 0.214 0.000 0.893 238 L HN 0.890 nan 8.230 nan 0.000 0.433 239 E N -2.296 118.009 120.200 0.176 0.000 2.160 239 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 239 E C 1.691 178.408 176.600 0.196 0.000 0.991 239 E CA 1.228 57.710 56.400 0.137 0.000 0.810 239 E CB -1.351 28.361 29.700 0.020 0.000 0.742 239 E HN 0.663 nan 8.360 nan 0.000 0.466 240 D N 0.317 120.803 120.400 0.143 0.000 2.378 240 D HA 0.069 4.706 4.640 -0.004 0.000 0.222 240 D C 1.591 177.901 176.300 0.017 0.000 0.980 240 D CA 0.604 54.639 54.000 0.058 0.000 0.907 240 D CB -0.139 40.690 40.800 0.049 0.000 0.899 240 D HN 0.401 nan 8.370 nan 0.000 0.527 241 L N -0.974 120.313 121.223 0.107 0.000 2.592 241 L HA 0.162 4.500 4.340 -0.004 0.000 0.227 241 L C 0.499 177.261 176.870 -0.180 0.000 1.127 241 L CA -0.009 54.802 54.840 -0.048 0.000 0.884 241 L CB -0.021 41.956 42.059 -0.136 0.000 1.065 241 L HN -0.121 nan 8.230 nan 0.000 0.457 242 F N 0.000 119.921 119.950 -0.048 0.000 2.286 242 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 242 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 242 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 242 F HN 0.000 nan 8.300 nan 0.000 0.574