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 3e54_1_A DATA FIRST_RESID 4 DATA SEQUENCE EEDFKEGYIL GFIEAEGSFS VSIKFQRDVF GGVRLDPVFS ITQKNREVLE DATA SEQUENCE AIKEHLGIGR IMEKAGQPNT YVYVVDNFNE LVKLINFLNK YADFMIVKKR DATA SEQUENCE QFLMFREIAN GLVNGEHLHI NGLKRLVKLA YELTKESEKG YRKYDLNHVL DATA SEQUENCE SIIDKWDLG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.672 176.600 0.121 0.000 1.382 4 E CA 0.000 56.432 56.400 0.054 0.000 0.976 4 E CB 0.000 29.735 29.700 0.058 0.000 0.812 5 E N 1.451 121.721 120.200 0.116 0.000 2.502 5 E HA -0.065 4.286 4.350 0.001 0.000 0.194 5 E C 0.440 177.122 176.600 0.137 0.000 1.062 5 E CA 0.500 56.982 56.400 0.136 0.000 0.867 5 E CB 0.227 30.016 29.700 0.148 0.000 0.888 5 E HN 0.365 nan 8.360 nan 0.000 0.510 6 D N 0.652 121.134 120.400 0.138 0.000 2.144 6 D HA -0.155 4.486 4.640 0.001 0.000 0.200 6 D C 1.276 177.625 176.300 0.082 0.000 0.978 6 D CA 0.702 54.767 54.000 0.109 0.000 0.833 6 D CB -0.230 40.632 40.800 0.104 0.000 0.961 6 D HN 0.320 nan 8.370 nan 0.000 0.470 7 F N 1.580 121.525 119.950 -0.008 0.000 2.161 7 F HA -0.152 4.375 4.527 0.000 0.000 0.300 7 F C 2.122 177.919 175.800 -0.006 0.000 1.089 7 F CA 1.444 59.439 58.000 -0.008 0.000 1.282 7 F CB -0.009 38.987 39.000 -0.006 0.000 1.010 7 F HN -0.180 nan 8.300 nan 0.000 0.485 8 K N 0.330 120.742 120.400 0.020 0.000 2.097 8 K HA -0.164 4.157 4.320 0.001 0.000 0.205 8 K C 1.897 178.371 176.600 -0.211 0.000 1.050 8 K CA 1.695 57.893 56.287 -0.148 0.000 0.938 8 K CB -0.204 32.208 32.500 -0.147 0.000 0.718 8 K HN 0.376 nan 8.250 nan 0.000 0.442 9 E N -0.768 119.354 120.200 -0.130 0.000 2.274 9 E HA -0.087 4.264 4.350 0.001 0.000 0.194 9 E C 1.796 178.287 176.600 -0.182 0.000 0.996 9 E CA 0.871 57.237 56.400 -0.057 0.000 0.840 9 E CB 0.152 29.876 29.700 0.040 0.000 0.772 9 E HN 0.498 nan 8.360 nan 0.000 0.491 10 G N 0.337 108.995 108.800 -0.238 0.000 2.511 10 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 10 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 10 G C 1.338 176.114 174.900 -0.206 0.000 1.133 10 G CA 0.082 45.033 45.100 -0.249 0.000 0.792 10 G HN 0.248 nan 8.290 nan 0.000 0.539 11 Y N 1.164 121.236 120.300 -0.380 0.000 2.163 11 Y HA -0.014 4.537 4.550 0.000 0.000 0.288 11 Y C 2.516 178.347 175.900 -0.114 0.000 1.136 11 Y CA 1.286 59.205 58.100 -0.302 0.000 1.147 11 Y CB -0.101 38.141 38.460 -0.364 0.000 0.987 11 Y HN 0.146 nan 8.280 nan 0.000 0.509 12 I N -0.245 120.340 120.570 0.024 0.000 2.113 12 I HA -0.317 3.853 4.170 0.001 0.000 0.238 12 I C 2.499 178.645 176.117 0.048 0.000 1.070 12 I CA 1.185 62.494 61.300 0.015 0.000 1.332 12 I CB -0.639 37.357 38.000 -0.007 0.000 1.044 12 I HN 0.305 nan 8.210 nan 0.000 0.402 13 L N 1.262 122.515 121.223 0.050 0.000 2.043 13 L HA -0.203 4.137 4.340 0.001 0.000 0.212 13 L C 2.389 179.271 176.870 0.020 0.000 1.075 13 L CA 2.548 57.421 54.840 0.055 0.000 0.752 13 L CB -1.618 40.426 42.059 -0.026 0.000 0.891 13 L HN 0.337 nan 8.230 nan 0.000 0.432 14 G N -1.316 107.460 108.800 -0.040 0.000 2.402 14 G HA2 -0.338 3.623 3.960 0.001 0.000 0.216 14 G HA3 -0.338 3.623 3.960 0.001 0.000 0.216 14 G C 1.540 176.387 174.900 -0.087 0.000 1.162 14 G CA 0.658 45.716 45.100 -0.071 0.000 0.777 14 G HN 0.412 nan 8.290 nan 0.000 0.539 15 F N 0.995 120.786 119.950 -0.266 0.000 2.186 15 F HA 0.097 4.624 4.527 0.000 0.000 0.299 15 F C 2.489 178.226 175.800 -0.104 0.000 1.090 15 F CA 0.968 58.817 58.000 -0.252 0.000 1.307 15 F CB 0.052 38.844 39.000 -0.346 0.000 1.019 15 F HN 0.053 nan 8.300 nan 0.000 0.489 16 I N -0.266 120.413 120.570 0.181 0.000 2.315 16 I HA -0.223 3.948 4.170 0.001 0.000 0.248 16 I C 2.167 178.344 176.117 0.099 0.000 1.117 16 I CA 1.060 62.473 61.300 0.189 0.000 1.404 16 I CB -0.465 37.691 38.000 0.260 0.000 1.071 16 I HN 0.149 nan 8.210 nan 0.000 0.419 17 E N 1.023 121.250 120.200 0.045 0.000 2.110 17 E HA -0.196 4.154 4.350 0.001 0.000 0.193 17 E C 2.291 178.862 176.600 -0.049 0.000 0.988 17 E CA 1.455 57.862 56.400 0.012 0.000 0.804 17 E CB -0.043 29.637 29.700 -0.034 0.000 0.745 17 E HN 0.506 nan 8.360 nan 0.000 0.458 18 A N 1.290 124.030 122.820 -0.134 0.000 1.855 18 A HA -0.112 4.208 4.320 0.001 0.000 0.213 18 A C 1.472 178.938 177.584 -0.197 0.000 1.195 18 A CA 1.042 52.962 52.037 -0.195 0.000 0.610 18 A CB 0.008 18.820 19.000 -0.314 0.000 0.837 18 A HN 0.113 nan 8.150 nan 0.000 0.444 19 E N -0.741 119.309 120.200 -0.251 0.000 2.812 19 E HA 0.274 4.624 4.350 0.001 0.000 0.211 19 E C 0.387 176.911 176.600 -0.127 0.000 0.986 19 E CA -0.150 56.132 56.400 -0.197 0.000 1.119 19 E CB 0.792 30.327 29.700 -0.276 0.000 1.046 19 E HN 0.454 nan 8.360 nan 0.000 0.474 20 G N 0.733 109.479 108.800 -0.090 0.000 2.504 20 G HA2 0.348 4.309 3.960 0.001 0.000 0.288 20 G HA3 0.348 4.309 3.960 0.001 0.000 0.288 20 G C -0.597 174.116 174.900 -0.311 0.000 1.182 20 G CA -0.279 44.717 45.100 -0.172 0.000 0.894 20 G HN 0.041 nan 8.290 nan 0.000 0.521 21 S N -0.456 114.842 115.700 -0.670 0.000 2.672 21 S HA 0.603 5.073 4.470 0.001 0.000 0.291 21 S C -1.399 172.805 174.600 -0.660 0.000 1.145 21 S CA -0.692 57.204 58.200 -0.506 0.000 1.013 21 S CB 0.343 63.327 63.200 -0.360 0.000 1.017 21 S HN 0.342 nan 8.310 nan 0.000 0.487 22 F N 3.178 123.059 119.950 -0.114 0.000 2.361 22 F HA 0.622 5.150 4.527 0.001 0.000 0.364 22 F C 0.684 176.524 175.800 0.066 0.000 1.117 22 F CA -0.375 57.494 58.000 -0.218 0.000 1.071 22 F CB 1.853 40.658 39.000 -0.324 0.000 1.188 22 F HN 0.475 nan 8.300 nan 0.000 0.464 23 S N 2.578 118.498 115.700 0.367 0.000 2.549 23 S HA 0.834 5.304 4.470 0.001 0.000 0.280 23 S C -1.488 173.276 174.600 0.273 0.000 1.109 23 S CA -0.555 57.799 58.200 0.257 0.000 0.905 23 S CB 1.586 64.827 63.200 0.068 0.000 1.081 23 S HN 0.287 nan 8.310 nan 0.000 0.477 24 V N 3.858 123.829 119.914 0.094 0.000 2.398 24 V HA 0.427 4.548 4.120 0.001 0.000 0.282 24 V C -0.009 176.039 176.094 -0.077 0.000 1.014 24 V CA -0.658 61.630 62.300 -0.019 0.000 0.838 24 V CB 1.104 32.872 31.823 -0.091 0.000 1.018 24 V HN 0.883 nan 8.190 nan 0.000 0.432 25 S N 4.849 120.506 115.700 -0.071 0.000 2.603 25 S HA 0.635 5.105 4.470 0.001 0.000 0.268 25 S C -0.120 174.417 174.600 -0.104 0.000 1.317 25 S CA -0.291 57.855 58.200 -0.090 0.000 1.012 25 S CB 1.154 64.321 63.200 -0.055 0.000 0.926 25 S HN 0.546 nan 8.310 nan 0.000 0.539 26 I N 1.959 122.466 120.570 -0.105 0.000 2.389 26 I HA 0.350 4.521 4.170 0.001 0.000 0.288 26 I C -0.433 175.564 176.117 -0.200 0.000 0.999 26 I CA -0.383 60.809 61.300 -0.181 0.000 1.129 26 I CB 1.396 39.298 38.000 -0.163 0.000 1.288 26 I HN 0.381 nan 8.210 nan 0.000 0.444 27 K N 6.474 126.717 120.400 -0.261 0.000 2.376 27 K HA 0.476 4.797 4.320 0.001 0.000 0.257 27 K C -1.299 175.136 176.600 -0.276 0.000 0.939 27 K CA -0.612 55.591 56.287 -0.139 0.000 0.809 27 K CB 1.908 34.392 32.500 -0.027 0.000 1.121 27 K HN 0.252 nan 8.250 nan 0.000 0.425 28 F N 2.481 122.445 119.950 0.024 0.000 2.438 28 F HA 0.170 4.698 4.527 0.001 0.000 0.360 28 F C 0.565 176.364 175.800 -0.002 0.000 1.118 28 F CA -0.154 57.838 58.000 -0.013 0.000 1.164 28 F CB 0.687 39.668 39.000 -0.032 0.000 1.131 28 F HN 0.336 nan 8.300 nan 0.000 0.527 29 Q N 3.430 123.269 119.800 0.064 0.000 2.309 29 Q HA 0.326 4.667 4.340 0.001 0.000 0.270 29 Q C 0.783 176.815 176.000 0.053 0.000 1.023 29 Q CA -0.673 55.166 55.803 0.060 0.000 0.758 29 Q CB 1.217 29.968 28.738 0.022 0.000 1.247 29 Q HN 0.667 nan 8.270 nan 0.000 0.455 30 R N 1.168 121.726 120.500 0.097 0.000 2.127 30 R HA -0.155 4.186 4.340 0.001 0.000 0.238 30 R C 0.876 177.286 176.300 0.184 0.000 1.134 30 R CA 1.713 57.897 56.100 0.141 0.000 0.975 30 R CB 0.056 30.434 30.300 0.130 0.000 0.865 30 R HN 0.624 nan 8.270 nan 0.000 0.447 31 D N -0.021 120.458 120.400 0.132 0.000 2.340 31 D HA -0.005 4.636 4.640 0.001 0.000 0.220 31 D C 0.296 176.678 176.300 0.136 0.000 1.039 31 D CA 0.071 54.164 54.000 0.154 0.000 0.866 31 D CB 0.102 40.966 40.800 0.107 0.000 0.913 31 D HN -0.095 nan 8.370 nan 0.000 0.523 32 V N 1.014 120.954 119.914 0.044 0.000 2.863 32 V HA 0.205 4.326 4.120 0.001 0.000 0.307 32 V C 0.053 175.998 176.094 -0.247 0.000 1.061 32 V CA -1.081 61.198 62.300 -0.035 0.000 1.024 32 V CB 1.281 33.061 31.823 -0.072 0.000 1.049 32 V HN 0.095 nan 8.190 nan 0.000 0.471 33 F N 2.993 122.726 119.950 -0.363 0.000 2.541 33 F HA 0.485 5.013 4.527 0.001 0.000 0.378 33 F C 1.208 176.361 175.800 -1.077 0.000 1.068 33 F CA 1.285 58.836 58.000 -0.748 0.000 1.199 33 F CB 0.262 39.067 39.000 -0.325 0.000 1.091 33 F HN 0.776 nan 8.300 nan 0.000 0.555 34 G N 3.107 110.230 108.800 -2.795 0.000 2.195 34 G HA2 -0.157 3.804 3.960 0.001 0.000 0.246 34 G HA3 -0.157 3.804 3.960 0.001 0.000 0.246 34 G C 1.188 175.433 174.900 -1.091 0.000 0.984 34 G CA 0.370 44.499 45.100 -1.617 0.000 0.633 34 G HN 2.117 nan 8.290 nan 0.000 0.525 35 G N -2.119 105.976 108.800 -1.175 0.000 2.189 35 G HA2 0.022 3.983 3.960 0.001 0.000 0.267 35 G HA3 0.022 3.983 3.960 0.001 0.000 0.267 35 G C 0.330 175.073 174.900 -0.261 0.000 0.975 35 G CA 1.031 45.855 45.100 -0.459 0.000 0.644 35 G HN 1.790 nan 8.290 nan 0.000 0.537 36 V N 0.476 120.184 119.914 -0.343 0.000 2.638 36 V HA 0.709 4.829 4.120 0.001 0.000 0.306 36 V C 0.255 176.194 176.094 -0.258 0.000 1.052 36 V CA -1.054 61.046 62.300 -0.333 0.000 0.885 36 V CB 1.962 33.586 31.823 -0.332 0.000 0.999 36 V HN 0.395 nan 8.190 nan 0.000 0.424 37 R N 3.404 123.753 120.500 -0.252 0.000 2.711 37 R HA 0.764 5.104 4.340 0.001 0.000 0.284 37 R C -1.719 174.472 176.300 -0.181 0.000 0.968 37 R CA -0.779 55.225 56.100 -0.161 0.000 0.924 37 R CB 1.809 32.047 30.300 -0.102 0.000 1.162 37 R HN 0.654 nan 8.270 nan 0.000 0.465 38 L N 2.672 123.796 121.223 -0.165 0.000 2.333 38 L HA 0.337 4.677 4.340 0.001 0.000 0.280 38 L C -0.724 176.062 176.870 -0.139 0.000 1.004 38 L CA -0.605 54.133 54.840 -0.170 0.000 0.820 38 L CB 1.876 43.811 42.059 -0.206 0.000 1.247 38 L HN 0.454 nan 8.230 nan 0.000 0.416 39 D N 5.315 125.653 120.400 -0.103 0.000 2.454 39 D HA 0.298 4.938 4.640 0.001 0.000 0.247 39 D C -2.518 173.750 176.300 -0.053 0.000 1.129 39 D CA -1.513 52.456 54.000 -0.052 0.000 0.877 39 D CB 2.083 42.874 40.800 -0.015 0.000 1.082 39 D HN 0.117 nan 8.370 nan 0.000 0.537 40 P HA 0.171 nan 4.420 nan 0.000 0.276 40 P C -0.694 176.673 177.300 0.112 0.000 1.230 40 P CA -0.416 62.625 63.100 -0.098 0.000 0.776 40 P CB 1.476 32.950 31.700 -0.377 0.000 0.888 41 V N 4.813 124.908 119.914 0.300 0.000 2.655 41 V HA 0.284 4.404 4.120 0.001 0.000 0.301 41 V C -0.668 175.588 176.094 0.271 0.000 1.082 41 V CA -0.510 61.935 62.300 0.242 0.000 0.899 41 V CB 1.605 33.480 31.823 0.087 0.000 1.014 41 V HN 0.496 nan 8.190 nan 0.000 0.429 42 F N 4.920 124.903 119.950 0.055 0.000 2.422 42 F HA 0.876 5.404 4.527 0.001 0.000 0.333 42 F C 0.211 175.865 175.800 -0.244 0.000 1.095 42 F CA 0.127 57.986 58.000 -0.235 0.000 1.038 42 F CB 1.835 40.667 39.000 -0.280 0.000 1.156 42 F HN 0.610 nan 8.300 nan 0.000 0.483 43 S N 5.654 120.509 115.700 -1.409 0.000 2.567 43 S HA 0.757 5.228 4.470 0.001 0.000 0.270 43 S C -1.525 172.556 174.600 -0.866 0.000 1.152 43 S CA -0.936 56.699 58.200 -0.941 0.000 0.835 43 S CB 1.338 64.283 63.200 -0.426 0.000 1.115 43 S HN 0.661 nan 8.310 nan 0.000 0.459 44 I N 1.585 121.924 120.570 -0.384 0.000 2.534 44 I HA 0.407 4.578 4.170 0.001 0.000 0.288 44 I C -0.494 175.627 176.117 0.007 0.000 1.077 44 I CA -0.466 60.757 61.300 -0.128 0.000 1.051 44 I CB 2.502 40.567 38.000 0.108 0.000 1.234 44 I HN 0.664 nan 8.210 nan 0.000 0.425 45 T N 4.482 119.037 114.554 0.002 0.000 2.928 45 T HA 0.617 4.967 4.350 0.001 0.000 0.284 45 T C -0.606 174.154 174.700 0.099 0.000 1.008 45 T CA -0.554 61.569 62.100 0.040 0.000 1.057 45 T CB 1.669 70.533 68.868 -0.006 0.000 1.018 45 T HN 0.485 nan 8.240 nan 0.000 0.493 46 Q N 0.543 120.421 119.800 0.129 0.000 2.503 46 Q HA 0.292 4.632 4.340 0.001 0.000 0.268 46 Q C 0.078 176.185 176.000 0.179 0.000 0.982 46 Q CA -0.626 55.272 55.803 0.159 0.000 0.907 46 Q CB 1.246 30.110 28.738 0.210 0.000 1.467 46 Q HN 0.299 nan 8.270 nan 0.000 0.394 47 K N 0.792 121.279 120.400 0.145 0.000 2.031 47 K HA 0.038 4.359 4.320 0.001 0.000 0.205 47 K C 0.385 177.111 176.600 0.210 0.000 1.049 47 K CA 0.509 56.890 56.287 0.157 0.000 0.939 47 K CB 0.048 32.604 32.500 0.094 0.000 0.717 47 K HN 0.608 nan 8.250 nan 0.000 0.438 48 N N 2.184 120.971 118.700 0.145 0.000 2.406 48 N HA -0.051 4.689 4.740 0.001 0.000 0.269 48 N C 0.856 176.390 175.510 0.041 0.000 1.210 48 N CA 0.179 53.283 53.050 0.090 0.000 0.966 48 N CB 0.476 39.012 38.487 0.082 0.000 1.293 48 N HN 0.087 nan 8.380 nan 0.000 0.491 49 R N 3.181 123.650 120.500 -0.052 0.000 2.127 49 R HA -0.144 4.196 4.340 0.001 0.000 0.238 49 R C 1.022 177.211 176.300 -0.184 0.000 1.134 49 R CA 1.389 57.332 56.100 -0.261 0.000 0.975 49 R CB 0.230 30.088 30.300 -0.737 0.000 0.865 49 R HN 0.653 nan 8.270 nan 0.000 0.447 50 E N -0.184 119.938 120.200 -0.129 0.000 2.045 50 E HA -0.278 4.072 4.350 0.001 0.000 0.212 50 E C 1.920 178.439 176.600 -0.135 0.000 1.039 50 E CA 1.917 58.248 56.400 -0.115 0.000 0.860 50 E CB -0.531 29.124 29.700 -0.074 0.000 0.776 50 E HN 0.184 nan 8.360 nan 0.000 0.467 51 V N 1.661 121.501 119.914 -0.124 0.000 2.380 51 V HA -0.256 3.865 4.120 0.001 0.000 0.251 51 V C 2.177 178.101 176.094 -0.283 0.000 1.063 51 V CA 1.634 63.813 62.300 -0.202 0.000 1.055 51 V CB -0.369 31.315 31.823 -0.231 0.000 0.657 51 V HN 0.270 nan 8.190 nan 0.000 0.455 52 L N -0.475 120.611 121.223 -0.227 0.000 2.131 52 L HA -0.199 4.142 4.340 0.001 0.000 0.210 52 L C 2.551 179.228 176.870 -0.321 0.000 1.092 52 L CA 2.025 56.702 54.840 -0.272 0.000 0.759 52 L CB -0.621 41.382 42.059 -0.093 0.000 0.903 52 L HN 0.388 nan 8.230 nan 0.000 0.435 53 E N 0.175 120.242 120.200 -0.221 0.000 2.047 53 E HA -0.174 4.176 4.350 0.001 0.000 0.191 53 E C 2.221 178.707 176.600 -0.190 0.000 0.987 53 E CA 1.358 57.649 56.400 -0.181 0.000 0.799 53 E CB -0.118 29.497 29.700 -0.142 0.000 0.752 53 E HN 0.427 nan 8.360 nan 0.000 0.449 54 A N 0.810 123.511 122.820 -0.199 0.000 1.834 54 A HA -0.230 4.091 4.320 0.001 0.000 0.216 54 A C 2.249 179.718 177.584 -0.190 0.000 1.203 54 A CA 1.786 53.716 52.037 -0.177 0.000 0.621 54 A CB -1.041 17.835 19.000 -0.206 0.000 0.841 54 A HN 0.275 nan 8.150 nan 0.000 0.446 55 I N -0.192 120.207 120.570 -0.284 0.000 2.143 55 I HA -0.360 3.811 4.170 0.001 0.000 0.245 55 I C 2.642 178.546 176.117 -0.355 0.000 1.068 55 I CA 2.081 63.185 61.300 -0.327 0.000 1.326 55 I CB -0.374 37.336 38.000 -0.484 0.000 1.028 55 I HN 0.361 nan 8.210 nan 0.000 0.412 56 K N 0.975 121.069 120.400 -0.509 0.000 2.103 56 K HA -0.232 4.088 4.320 0.001 0.000 0.207 56 K C 1.840 178.385 176.600 -0.092 0.000 1.048 56 K CA 1.823 57.927 56.287 -0.305 0.000 0.930 56 K CB -0.044 32.341 32.500 -0.192 0.000 0.716 56 K HN 0.229 nan 8.250 nan 0.000 0.444 57 E N -0.868 119.273 120.200 -0.097 0.000 2.170 57 E HA -0.084 4.266 4.350 0.001 0.000 0.191 57 E C 1.698 178.279 176.600 -0.033 0.000 0.981 57 E CA 0.867 57.238 56.400 -0.048 0.000 0.830 57 E CB -0.186 29.486 29.700 -0.048 0.000 0.775 57 E HN 0.459 nan 8.360 nan 0.000 0.470 58 H N -0.798 118.202 119.070 -0.118 0.000 2.529 58 H HA 0.170 4.727 4.556 0.001 0.000 0.277 58 H C 1.203 176.471 175.328 -0.101 0.000 0.999 58 H CA 0.904 56.894 56.048 -0.097 0.000 1.256 58 H CB 0.231 29.924 29.762 -0.115 0.000 1.402 58 H HN 0.078 nan 8.280 nan 0.000 0.566 59 L N -1.450 119.712 121.223 -0.101 0.000 2.638 59 L HA 0.282 4.623 4.340 0.001 0.000 0.232 59 L C 1.522 178.360 176.870 -0.053 0.000 1.099 59 L CA 0.366 55.131 54.840 -0.126 0.000 0.883 59 L CB 0.361 42.352 42.059 -0.113 0.000 1.136 59 L HN 0.467 nan 8.230 nan 0.000 0.492 60 G N 2.440 111.219 108.800 -0.035 0.000 2.296 60 G HA2 -0.301 3.660 3.960 0.001 0.000 0.282 60 G HA3 -0.301 3.660 3.960 0.001 0.000 0.282 60 G C 0.183 175.107 174.900 0.040 0.000 1.014 60 G CA 1.126 46.224 45.100 -0.003 0.000 0.812 60 G HN 0.551 nan 8.290 nan 0.000 0.508 61 I N -5.273 115.348 120.570 0.085 0.000 3.195 61 I HA 0.856 5.026 4.170 0.001 0.000 0.313 61 I C 0.549 176.792 176.117 0.211 0.000 1.237 61 I CA -0.727 60.642 61.300 0.116 0.000 0.963 61 I CB 1.983 40.039 38.000 0.094 0.000 1.278 61 I HN 1.735 nan 8.210 nan 0.000 0.460 62 G N 2.309 111.184 108.800 0.126 0.000 2.795 62 G HA2 0.013 3.974 3.960 0.001 0.000 0.664 62 G HA3 0.013 3.974 3.960 0.001 0.000 0.664 62 G C -0.938 174.041 174.900 0.133 0.000 1.381 62 G CA -0.205 44.923 45.100 0.046 0.000 0.853 62 G HN 1.304 nan 8.290 nan 0.000 0.545 63 R N -1.223 119.307 120.500 0.050 0.000 2.888 63 R HA 0.883 5.223 4.340 0.001 0.000 0.264 63 R C -0.663 175.736 176.300 0.164 0.000 1.045 63 R CA -1.229 54.938 56.100 0.110 0.000 0.962 63 R CB 1.526 31.858 30.300 0.054 0.000 1.210 63 R HN 0.628 nan 8.270 nan 0.000 0.479 64 I N 1.634 122.299 120.570 0.158 0.000 2.608 64 I HA 0.516 4.686 4.170 0.001 0.000 0.295 64 I C -0.257 175.950 176.117 0.150 0.000 1.049 64 I CA -1.139 60.267 61.300 0.177 0.000 1.063 64 I CB 2.110 40.195 38.000 0.143 0.000 1.248 64 I HN 0.737 nan 8.210 nan 0.000 0.424 65 M N 1.962 121.673 119.600 0.185 0.000 2.843 65 M HA 0.566 5.046 4.480 0.001 0.000 0.273 65 M C -1.241 175.172 176.300 0.188 0.000 1.286 65 M CA -0.956 54.444 55.300 0.166 0.000 0.807 65 M CB 1.863 34.511 32.600 0.080 0.000 1.684 65 M HN 0.237 nan 8.290 nan 0.000 0.458 66 E N 2.085 122.319 120.200 0.058 0.000 2.259 66 E HA 0.195 4.545 4.350 0.001 0.000 0.281 66 E C -1.171 175.364 176.600 -0.109 0.000 1.037 66 E CA -0.264 56.054 56.400 -0.136 0.000 0.854 66 E CB 1.473 31.090 29.700 -0.139 0.000 1.051 66 E HN 0.434 nan 8.360 nan 0.000 0.409 67 K N 2.445 122.749 120.400 -0.159 0.000 2.383 67 K HA 0.178 4.499 4.320 0.001 0.000 0.286 67 K C -0.496 176.056 176.600 -0.080 0.000 1.051 67 K CA -0.349 55.884 56.287 -0.090 0.000 0.974 67 K CB 0.587 33.035 32.500 -0.087 0.000 0.968 67 K HN 0.490 nan 8.250 nan 0.000 0.475 68 A N 3.458 126.250 122.820 -0.048 0.000 2.540 68 A HA 0.336 4.657 4.320 0.001 0.000 0.239 68 A C 1.273 178.835 177.584 -0.038 0.000 1.061 68 A CA 0.762 52.776 52.037 -0.037 0.000 0.758 68 A CB -0.430 18.559 19.000 -0.018 0.000 0.991 68 A HN 1.146 nan 8.150 nan 0.000 0.502 69 G N 1.201 109.978 108.800 -0.038 0.000 2.267 69 G HA2 -0.258 3.702 3.960 0.001 0.000 0.257 69 G HA3 -0.258 3.702 3.960 0.001 0.000 0.257 69 G C 0.249 175.123 174.900 -0.043 0.000 0.998 69 G CA 0.749 45.828 45.100 -0.034 0.000 0.620 69 G HN 0.961 nan 8.290 nan 0.000 0.529 70 Q N 0.832 120.596 119.800 -0.061 0.000 2.965 70 Q HA 0.339 4.679 4.340 0.001 0.000 0.288 70 Q C -2.722 173.213 176.000 -0.108 0.000 0.974 70 Q CA -1.836 53.925 55.803 -0.071 0.000 0.849 70 Q CB 2.022 30.722 28.738 -0.064 0.000 1.280 70 Q HN 0.247 nan 8.270 nan 0.000 0.441 71 P HA -0.106 nan 4.420 nan 0.000 0.264 71 P C 0.155 177.372 177.300 -0.138 0.000 1.179 71 P CA 0.724 63.756 63.100 -0.113 0.000 0.763 71 P CB 0.428 32.089 31.700 -0.065 0.000 0.806 72 N N -0.479 118.098 118.700 -0.205 0.000 2.782 72 N HA -0.144 4.596 4.740 0.001 0.000 0.251 72 N C -1.030 174.331 175.510 -0.248 0.000 1.101 72 N CA 1.413 54.357 53.050 -0.177 0.000 0.764 72 N CB -1.472 36.997 38.487 -0.029 0.000 1.122 72 N HN 0.362 nan 8.380 nan 0.000 0.561 73 T N 0.249 114.532 114.554 -0.453 0.000 2.893 73 T HA 0.633 4.984 4.350 0.001 0.000 0.291 73 T C -0.858 173.491 174.700 -0.586 0.000 1.028 73 T CA -0.344 61.573 62.100 -0.304 0.000 0.995 73 T CB 1.332 70.121 68.868 -0.132 0.000 1.051 73 T HN 0.102 nan 8.240 nan 0.000 0.470 74 Y N 0.076 120.388 120.300 0.021 0.000 2.562 74 Y HA 0.691 5.241 4.550 0.000 0.000 0.343 74 Y C -0.312 175.606 175.900 0.031 0.000 1.025 74 Y CA -1.192 56.924 58.100 0.026 0.000 1.082 74 Y CB 1.595 40.074 38.460 0.032 0.000 1.264 74 Y HN 0.291 nan 8.280 nan 0.000 0.478 75 V N 1.846 121.866 119.914 0.177 0.000 2.483 75 V HA 0.218 4.339 4.120 0.001 0.000 0.297 75 V C -1.358 174.822 176.094 0.144 0.000 1.027 75 V CA -1.091 61.272 62.300 0.104 0.000 0.855 75 V CB 1.284 33.118 31.823 0.019 0.000 0.995 75 V HN 0.632 nan 8.190 nan 0.000 0.424 76 Y N 5.471 125.770 120.300 -0.001 0.000 2.350 76 Y HA 0.683 5.233 4.550 0.001 0.000 0.340 76 Y C -0.500 175.377 175.900 -0.039 0.000 1.006 76 Y CA -0.678 57.420 58.100 -0.004 0.000 1.166 76 Y CB 1.278 39.735 38.460 -0.005 0.000 1.168 76 Y HN 0.429 nan 8.280 nan 0.000 0.502 77 V N 7.181 126.823 119.914 -0.453 0.000 2.735 77 V HA 0.590 4.710 4.120 0.001 0.000 0.310 77 V C -1.120 174.725 176.094 -0.415 0.000 1.061 77 V CA -1.030 61.030 62.300 -0.400 0.000 0.913 77 V CB 1.813 33.538 31.823 -0.162 0.000 1.005 77 V HN 0.561 nan 8.190 nan 0.000 0.428 78 V N 4.192 123.976 119.914 -0.216 0.000 2.509 78 V HA 0.578 4.699 4.120 0.001 0.000 0.289 78 V C -0.467 175.678 176.094 0.084 0.000 1.026 78 V CA -0.156 62.111 62.300 -0.056 0.000 0.872 78 V CB 1.660 33.478 31.823 -0.009 0.000 1.017 78 V HN 1.055 nan 8.190 nan 0.000 0.436 79 D N 3.756 124.206 120.400 0.084 0.000 2.449 79 D HA 0.080 4.721 4.640 0.001 0.000 0.255 79 D C 0.410 176.815 176.300 0.174 0.000 1.121 79 D CA 0.201 54.281 54.000 0.133 0.000 0.830 79 D CB -0.265 40.595 40.800 0.101 0.000 1.280 79 D HN 0.659 nan 8.370 nan 0.000 0.522 80 N N 0.340 119.137 118.700 0.161 0.000 2.453 80 N HA -0.031 4.710 4.740 0.001 0.000 0.253 80 N C 0.458 176.162 175.510 0.324 0.000 1.252 80 N CA -0.421 52.766 53.050 0.228 0.000 0.917 80 N CB 0.374 38.938 38.487 0.128 0.000 1.117 80 N HN -0.255 nan 8.380 nan 0.000 0.442 81 F N 0.441 120.405 119.950 0.024 0.000 2.120 81 F HA -0.209 4.318 4.527 0.001 0.000 0.300 81 F C 1.945 177.767 175.800 0.037 0.000 1.095 81 F CA 1.232 59.246 58.000 0.024 0.000 1.249 81 F CB -0.882 38.126 39.000 0.013 0.000 0.995 81 F HN 0.548 nan 8.300 nan 0.000 0.480 82 N N 0.489 119.332 118.700 0.239 0.000 2.058 82 N HA -0.172 4.569 4.740 0.001 0.000 0.191 82 N C 1.751 177.333 175.510 0.120 0.000 1.037 82 N CA 1.604 54.742 53.050 0.146 0.000 0.848 82 N CB -0.619 37.932 38.487 0.106 0.000 1.021 82 N HN 0.454 nan 8.380 nan 0.000 0.422 83 E N 0.467 120.738 120.200 0.118 0.000 2.150 83 E HA -0.103 4.248 4.350 0.001 0.000 0.193 83 E C 1.805 178.471 176.600 0.111 0.000 0.985 83 E CA 0.336 56.797 56.400 0.101 0.000 0.814 83 E CB -0.075 29.679 29.700 0.091 0.000 0.752 83 E HN 0.104 nan 8.360 nan 0.000 0.466 84 L N 0.935 122.234 121.223 0.126 0.000 2.042 84 L HA -0.171 4.170 4.340 0.001 0.000 0.210 84 L C 2.347 179.296 176.870 0.131 0.000 1.076 84 L CA 1.305 56.227 54.840 0.138 0.000 0.749 84 L CB -0.712 41.395 42.059 0.079 0.000 0.893 84 L HN -0.008 nan 8.230 nan 0.000 0.432 85 V N -0.702 119.272 119.914 0.100 0.000 2.295 85 V HA -0.305 3.816 4.120 0.001 0.000 0.246 85 V C 2.450 178.615 176.094 0.120 0.000 1.049 85 V CA 1.722 64.079 62.300 0.095 0.000 1.024 85 V CB -0.662 31.209 31.823 0.079 0.000 0.648 85 V HN 0.436 nan 8.190 nan 0.000 0.447 86 K N -0.096 120.372 120.400 0.114 0.000 2.057 86 K HA -0.123 4.198 4.320 0.001 0.000 0.207 86 K C 2.208 178.903 176.600 0.158 0.000 1.049 86 K CA 1.377 57.737 56.287 0.122 0.000 0.931 86 K CB -0.352 32.206 32.500 0.097 0.000 0.714 86 K HN 0.342 nan 8.250 nan 0.000 0.440 87 L N 1.360 122.662 121.223 0.133 0.000 1.989 87 L HA -0.221 4.120 4.340 0.001 0.000 0.211 87 L C 2.254 179.258 176.870 0.224 0.000 1.071 87 L CA 1.597 56.503 54.840 0.109 0.000 0.749 87 L CB -0.242 41.835 42.059 0.029 0.000 0.890 87 L HN 0.214 nan 8.230 nan 0.000 0.431 88 I N 0.123 120.854 120.570 0.268 0.000 2.163 88 I HA -0.377 3.794 4.170 0.001 0.000 0.243 88 I C 2.093 178.386 176.117 0.293 0.000 1.085 88 I CA 1.958 63.483 61.300 0.375 0.000 1.347 88 I CB -0.561 37.609 38.000 0.283 0.000 1.044 88 I HN 0.410 nan 8.210 nan 0.000 0.408 89 N N 0.417 119.240 118.700 0.205 0.000 2.094 89 N HA -0.264 4.477 4.740 0.001 0.000 0.191 89 N C 1.885 177.478 175.510 0.138 0.000 1.023 89 N CA 1.459 54.596 53.050 0.146 0.000 0.857 89 N CB -0.264 38.297 38.487 0.124 0.000 1.013 89 N HN 0.225 nan 8.380 nan 0.000 0.426 90 F N 1.623 121.613 119.950 0.067 0.000 2.069 90 F HA -0.114 4.414 4.527 0.001 0.000 0.298 90 F C 1.848 177.691 175.800 0.071 0.000 1.113 90 F CA 1.323 59.370 58.000 0.078 0.000 1.214 90 F CB -0.269 38.781 39.000 0.082 0.000 0.978 90 F HN -0.040 nan 8.300 nan 0.000 0.474 91 L N 0.215 121.503 121.223 0.108 0.000 2.141 91 L HA -0.222 4.118 4.340 0.001 0.000 0.209 91 L C 2.185 178.948 176.870 -0.178 0.000 1.094 91 L CA 0.863 55.606 54.840 -0.160 0.000 0.763 91 L CB -0.888 40.774 42.059 -0.662 0.000 0.908 91 L HN 0.198 nan 8.230 nan 0.000 0.437 92 N N 0.729 119.442 118.700 0.021 0.000 2.192 92 N HA -0.200 4.541 4.740 0.001 0.000 0.188 92 N C 1.670 177.100 175.510 -0.133 0.000 1.013 92 N CA 1.262 54.352 53.050 0.066 0.000 0.863 92 N CB -0.154 38.385 38.487 0.087 0.000 0.990 92 N HN 0.438 nan 8.380 nan 0.000 0.430 93 K N -0.180 120.012 120.400 -0.347 0.000 2.152 93 K HA -0.142 4.179 4.320 0.001 0.000 0.206 93 K C 0.732 176.816 176.600 -0.861 0.000 1.048 93 K CA 1.269 57.133 56.287 -0.706 0.000 0.933 93 K CB -0.087 31.719 32.500 -1.157 0.000 0.721 93 K HN 0.407 nan 8.250 nan 0.000 0.447 94 Y N -1.538 118.669 120.300 -0.154 0.000 2.527 94 Y HA 0.349 4.900 4.550 0.001 0.000 0.247 94 Y C 1.738 177.621 175.900 -0.027 0.000 1.138 94 Y CA -0.215 57.839 58.100 -0.076 0.000 1.228 94 Y CB 0.133 38.539 38.460 -0.089 0.000 1.252 94 Y HN -0.073 nan 8.280 nan 0.000 0.531 95 A N 0.777 123.616 122.820 0.032 0.000 1.985 95 A HA -0.305 4.016 4.320 0.001 0.000 0.223 95 A C 1.909 179.545 177.584 0.087 0.000 1.189 95 A CA 2.582 54.649 52.037 0.049 0.000 0.658 95 A CB -0.586 18.503 19.000 0.149 0.000 0.820 95 A HN 0.403 nan 8.150 nan 0.000 0.464 96 D N -1.635 118.823 120.400 0.097 0.000 2.149 96 D HA -0.134 4.506 4.640 0.001 0.000 0.198 96 D C 1.476 177.878 176.300 0.171 0.000 0.990 96 D CA 1.283 55.350 54.000 0.111 0.000 0.839 96 D CB -0.309 40.548 40.800 0.096 0.000 0.948 96 D HN 0.515 nan 8.370 nan 0.000 0.460 97 F N 1.057 121.032 119.950 0.042 0.000 2.710 97 F HA 0.154 4.682 4.527 0.001 0.000 0.298 97 F C 0.941 176.755 175.800 0.023 0.000 1.137 97 F CA -0.009 58.012 58.000 0.035 0.000 1.444 97 F CB -0.270 38.755 39.000 0.043 0.000 1.111 97 F HN -0.224 nan 8.300 nan 0.000 0.580 98 M N 1.397 120.974 119.600 -0.039 0.000 2.390 98 M HA -0.062 4.419 4.480 0.001 0.000 0.353 98 M C 0.921 177.108 176.300 -0.188 0.000 1.623 98 M CA 0.601 55.829 55.300 -0.119 0.000 1.065 98 M CB 0.464 33.038 32.600 -0.044 0.000 2.025 98 M HN 0.160 nan 8.290 nan 0.000 0.461 99 I N 2.359 122.766 120.570 -0.272 0.000 2.962 99 I HA -0.064 4.106 4.170 0.001 0.000 0.246 99 I C 1.861 177.905 176.117 -0.122 0.000 1.091 99 I CA 0.295 61.458 61.300 -0.229 0.000 1.469 99 I CB -0.251 37.557 38.000 -0.321 0.000 1.324 99 I HN 0.477 nan 8.210 nan 0.000 0.461 100 V N 1.142 120.992 119.914 -0.106 0.000 2.295 100 V HA -0.217 3.903 4.120 0.001 0.000 0.246 100 V C 1.467 177.554 176.094 -0.013 0.000 1.049 100 V CA 1.881 64.149 62.300 -0.053 0.000 1.024 100 V CB -0.686 31.110 31.823 -0.046 0.000 0.648 100 V HN 0.377 nan 8.190 nan 0.000 0.447 101 K N -0.783 119.621 120.400 0.007 0.000 2.646 101 K HA 0.198 4.518 4.320 0.001 0.000 0.206 101 K C 1.443 178.046 176.600 0.005 0.000 1.069 101 K CA -0.197 56.116 56.287 0.043 0.000 1.067 101 K CB 0.518 33.114 32.500 0.159 0.000 0.807 101 K HN 0.249 nan 8.250 nan 0.000 0.482 102 K N 1.675 122.074 120.400 -0.002 0.000 2.009 102 K HA -0.152 4.168 4.320 0.001 0.000 0.210 102 K C 1.738 178.360 176.600 0.037 0.000 1.049 102 K CA 1.551 57.855 56.287 0.028 0.000 0.929 102 K CB 0.178 32.684 32.500 0.011 0.000 0.714 102 K HN 0.085 nan 8.250 nan 0.000 0.440 103 R N 0.306 120.810 120.500 0.007 0.000 2.080 103 R HA -0.180 4.160 4.340 0.001 0.000 0.236 103 R C 2.560 178.844 176.300 -0.026 0.000 1.137 103 R CA 2.082 58.178 56.100 -0.007 0.000 0.943 103 R CB -0.346 29.953 30.300 -0.002 0.000 0.846 103 R HN 0.229 nan 8.270 nan 0.000 0.431 104 Q N -0.108 119.680 119.800 -0.021 0.000 2.045 104 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 104 Q C 1.815 177.727 176.000 -0.148 0.000 0.991 104 Q CA 2.081 57.867 55.803 -0.028 0.000 0.851 104 Q CB -0.473 28.288 28.738 0.038 0.000 0.911 104 Q HN 0.286 nan 8.270 nan 0.000 0.418 105 F N 0.697 120.325 119.950 -0.536 0.000 2.043 105 F HA -0.235 4.293 4.527 0.001 0.000 0.297 105 F C 1.667 177.338 175.800 -0.215 0.000 1.121 105 F CA 1.514 59.094 58.000 -0.701 0.000 1.199 105 F CB -0.573 38.020 39.000 -0.678 0.000 0.968 105 F HN 0.032 nan 8.300 nan 0.000 0.478 106 L N -0.247 120.762 121.223 -0.358 0.000 2.051 106 L HA -0.332 4.008 4.340 0.001 0.000 0.214 106 L C 2.596 179.299 176.870 -0.278 0.000 1.076 106 L CA 2.135 56.754 54.840 -0.368 0.000 0.758 106 L CB -0.752 41.227 42.059 -0.133 0.000 0.890 106 L HN 0.307 nan 8.230 nan 0.000 0.433 107 M N -1.779 117.729 119.600 -0.154 0.000 2.200 107 M HA -0.175 4.306 4.480 0.001 0.000 0.265 107 M C 2.279 178.533 176.300 -0.077 0.000 1.066 107 M CA 1.601 56.847 55.300 -0.090 0.000 1.127 107 M CB -0.395 32.187 32.600 -0.030 0.000 1.379 107 M HN 0.144 nan 8.290 nan 0.000 0.420 108 F N 1.269 121.083 119.950 -0.226 0.000 2.113 108 F HA -0.178 4.350 4.527 0.001 0.000 0.297 108 F C 2.671 178.338 175.800 -0.221 0.000 1.103 108 F CA 1.687 59.594 58.000 -0.154 0.000 1.248 108 F CB -0.232 38.732 39.000 -0.060 0.000 0.999 108 F HN -0.052 nan 8.300 nan 0.000 0.475 109 R N 0.395 120.773 120.500 -0.203 0.000 2.083 109 R HA -0.251 4.089 4.340 0.001 0.000 0.237 109 R C 2.271 178.407 176.300 -0.272 0.000 1.137 109 R CA 2.003 57.917 56.100 -0.310 0.000 0.951 109 R CB -0.564 29.358 30.300 -0.629 0.000 0.851 109 R HN 0.367 nan 8.270 nan 0.000 0.434 110 E N 0.608 120.660 120.200 -0.247 0.000 2.097 110 E HA -0.202 4.148 4.350 0.001 0.000 0.196 110 E C 1.814 178.299 176.600 -0.190 0.000 1.000 110 E CA 1.984 58.276 56.400 -0.181 0.000 0.804 110 E CB -0.197 29.417 29.700 -0.142 0.000 0.740 110 E HN 0.523 nan 8.360 nan 0.000 0.454 111 I N -0.028 120.397 120.570 -0.241 0.000 2.277 111 I HA -0.156 4.015 4.170 0.001 0.000 0.243 111 I C 2.439 178.343 176.117 -0.354 0.000 1.094 111 I CA 0.772 61.909 61.300 -0.271 0.000 1.393 111 I CB -0.489 37.335 38.000 -0.292 0.000 1.078 111 I HN 0.213 nan 8.210 nan 0.000 0.417 112 A N 1.414 123.951 122.820 -0.473 0.000 1.851 112 A HA -0.266 4.055 4.320 0.001 0.000 0.216 112 A C 2.056 179.422 177.584 -0.364 0.000 1.195 112 A CA 2.377 54.109 52.037 -0.509 0.000 0.622 112 A CB -1.246 17.448 19.000 -0.511 0.000 0.831 112 A HN 0.480 nan 8.150 nan 0.000 0.444 113 N N -0.525 118.027 118.700 -0.247 0.000 2.061 113 N HA -0.151 4.589 4.740 0.001 0.000 0.193 113 N C 1.888 177.326 175.510 -0.120 0.000 1.030 113 N CA 0.960 53.919 53.050 -0.152 0.000 0.856 113 N CB -0.391 38.029 38.487 -0.113 0.000 1.023 113 N HN 0.519 nan 8.380 nan 0.000 0.424 114 G N 1.496 110.219 108.800 -0.128 0.000 2.505 114 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 114 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 114 G C 1.468 176.359 174.900 -0.014 0.000 1.145 114 G CA 0.719 45.777 45.100 -0.069 0.000 0.761 114 G HN 0.172 nan 8.290 nan 0.000 0.571 115 L N 0.116 121.272 121.223 -0.113 0.000 2.156 115 L HA 0.012 4.352 4.340 0.001 0.000 0.208 115 L C 2.775 179.711 176.870 0.109 0.000 1.095 115 L CA 0.106 54.918 54.840 -0.046 0.000 0.770 115 L CB -0.279 41.529 42.059 -0.418 0.000 0.914 115 L HN 0.059 nan 8.230 nan 0.000 0.439 116 V N 0.211 120.082 119.914 -0.071 0.000 3.078 116 V HA -0.151 3.970 4.120 0.001 0.000 0.265 116 V C 0.976 177.123 176.094 0.088 0.000 1.122 116 V CA 1.203 63.525 62.300 0.038 0.000 1.141 116 V CB -0.669 31.121 31.823 -0.056 0.000 0.735 116 V HN 0.525 nan 8.190 nan 0.000 0.498 117 N N -0.097 118.646 118.700 0.071 0.000 2.291 117 N HA 0.203 4.943 4.740 0.001 0.000 0.244 117 N C 1.384 176.934 175.510 0.067 0.000 1.216 117 N CA 0.717 53.802 53.050 0.058 0.000 0.879 117 N CB 1.061 39.567 38.487 0.031 0.000 1.167 117 N HN 0.409 nan 8.380 nan 0.000 0.515 118 G N 1.553 110.419 108.800 0.110 0.000 2.296 118 G HA2 -0.352 3.609 3.960 0.001 0.000 0.282 118 G HA3 -0.352 3.609 3.960 0.001 0.000 0.282 118 G C 0.923 175.797 174.900 -0.043 0.000 1.014 118 G CA 0.780 45.873 45.100 -0.013 0.000 0.812 118 G HN 0.453 nan 8.290 nan 0.000 0.508 119 E N -0.365 119.885 120.200 0.083 0.000 2.160 119 E HA -0.180 4.171 4.350 0.001 0.000 0.195 119 E C 2.018 178.523 176.600 -0.158 0.000 0.991 119 E CA 1.173 57.592 56.400 0.032 0.000 0.810 119 E CB -0.211 29.510 29.700 0.035 0.000 0.742 119 E HN 0.946 nan 8.360 nan 0.000 0.466 120 H N -0.339 118.644 119.070 -0.144 0.000 2.556 120 H HA 0.015 4.572 4.556 0.001 0.000 0.268 120 H C 1.395 176.671 175.328 -0.087 0.000 0.996 120 H CA 0.275 56.245 56.048 -0.129 0.000 1.157 120 H CB -0.012 29.712 29.762 -0.063 0.000 1.355 120 H HN 0.092 nan 8.280 nan 0.000 0.597 121 L N 1.816 122.749 121.223 -0.484 0.000 2.554 121 L HA 0.013 4.354 4.340 0.001 0.000 0.226 121 L C 0.901 177.372 176.870 -0.666 0.000 1.137 121 L CA 0.439 54.889 54.840 -0.650 0.000 0.863 121 L CB -0.844 40.916 42.059 -0.498 0.000 0.985 121 L HN 0.529 nan 8.230 nan 0.000 0.451 122 H N -4.075 114.906 119.070 -0.148 0.000 2.747 122 H HA 0.337 4.894 4.556 0.001 0.000 0.371 122 H C 1.150 176.700 175.328 0.370 0.000 1.161 122 H CA -0.990 55.138 56.048 0.133 0.000 1.167 122 H CB 1.067 30.852 29.762 0.038 0.000 1.732 122 H HN -0.215 nan 8.280 nan 0.000 0.544 123 I N 1.885 122.733 120.570 0.463 0.000 2.074 123 I HA -0.396 3.774 4.170 0.001 0.000 0.238 123 I C 2.140 178.307 176.117 0.082 0.000 1.037 123 I CA 1.971 63.389 61.300 0.196 0.000 1.301 123 I CB -0.981 37.113 38.000 0.157 0.000 1.016 123 I HN 0.708 nan 8.210 nan 0.000 0.400 124 N N 0.051 118.833 118.700 0.138 0.000 2.137 124 N HA -0.180 4.561 4.740 0.001 0.000 0.190 124 N C 1.988 177.484 175.510 -0.023 0.000 1.017 124 N CA 1.118 54.224 53.050 0.092 0.000 0.859 124 N CB -0.453 38.138 38.487 0.173 0.000 1.002 124 N HN 0.549 nan 8.380 nan 0.000 0.428 125 G N 1.463 110.087 108.800 -0.294 0.000 2.421 125 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 125 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 125 G C 1.471 176.239 174.900 -0.221 0.000 1.171 125 G CA 0.377 45.185 45.100 -0.488 0.000 0.775 125 G HN 0.144 nan 8.290 nan 0.000 0.543 126 L N 0.720 121.848 121.223 -0.159 0.000 2.017 126 L HA 0.045 4.385 4.340 0.001 0.000 0.208 126 L C 2.753 179.592 176.870 -0.051 0.000 1.073 126 L CA 2.041 56.855 54.840 -0.043 0.000 0.745 126 L CB -0.558 41.502 42.059 0.003 0.000 0.894 126 L HN 0.140 nan 8.230 nan 0.000 0.432 127 K N -0.775 119.597 120.400 -0.047 0.000 2.063 127 K HA -0.260 4.061 4.320 0.001 0.000 0.208 127 K C 2.285 178.868 176.600 -0.030 0.000 1.048 127 K CA 1.858 58.123 56.287 -0.037 0.000 0.928 127 K CB -0.304 32.182 32.500 -0.024 0.000 0.713 127 K HN 0.321 nan 8.250 nan 0.000 0.442 128 R N 1.383 121.865 120.500 -0.030 0.000 2.070 128 R HA -0.129 4.211 4.340 0.001 0.000 0.233 128 R C 2.249 178.534 176.300 -0.025 0.000 1.137 128 R CA 1.314 57.401 56.100 -0.022 0.000 0.945 128 R CB -0.304 29.985 30.300 -0.019 0.000 0.845 128 R HN 0.101 nan 8.270 nan 0.000 0.430 129 L N 0.159 121.357 121.223 -0.042 0.000 2.046 129 L HA -0.164 4.177 4.340 0.001 0.000 0.208 129 L C 2.501 179.354 176.870 -0.029 0.000 1.077 129 L CA 0.993 55.801 54.840 -0.055 0.000 0.747 129 L CB -0.552 41.457 42.059 -0.083 0.000 0.896 129 L HN 0.088 nan 8.230 nan 0.000 0.432 130 V N 0.221 120.126 119.914 -0.015 0.000 2.282 130 V HA -0.330 3.790 4.120 0.001 0.000 0.249 130 V C 2.557 178.725 176.094 0.124 0.000 1.057 130 V CA 1.963 64.289 62.300 0.043 0.000 1.032 130 V CB -0.580 31.250 31.823 0.013 0.000 0.645 130 V HN 0.444 nan 8.190 nan 0.000 0.447 131 K N -0.290 120.141 120.400 0.052 0.000 2.026 131 K HA -0.119 4.201 4.320 0.001 0.000 0.208 131 K C 2.100 178.756 176.600 0.092 0.000 1.048 131 K CA 1.364 57.686 56.287 0.058 0.000 0.929 131 K CB -0.354 32.151 32.500 0.007 0.000 0.713 131 K HN 0.345 nan 8.250 nan 0.000 0.439 132 L N 0.585 121.833 121.223 0.042 0.000 2.191 132 L HA -0.196 4.145 4.340 0.001 0.000 0.212 132 L C 2.519 179.410 176.870 0.034 0.000 1.103 132 L CA 0.879 55.732 54.840 0.022 0.000 0.769 132 L CB -0.518 41.527 42.059 -0.023 0.000 0.908 132 L HN 0.250 nan 8.230 nan 0.000 0.438 133 A N -0.879 121.970 122.820 0.049 0.000 1.898 133 A HA -0.215 4.105 4.320 0.001 0.000 0.216 133 A C 1.974 179.557 177.584 -0.002 0.000 1.181 133 A CA 1.236 53.276 52.037 0.006 0.000 0.620 133 A CB -0.682 18.305 19.000 -0.021 0.000 0.819 133 A HN 0.341 nan 8.150 nan 0.000 0.442 134 Y N 0.386 120.683 120.300 -0.006 0.000 2.293 134 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 134 Y C 2.531 178.438 175.900 0.012 0.000 1.137 134 Y CA 1.419 59.525 58.100 0.011 0.000 1.202 134 Y CB 0.022 38.495 38.460 0.022 0.000 0.990 134 Y HN 0.281 nan 8.280 nan 0.000 0.537 135 E N 0.119 120.404 120.200 0.141 0.000 2.051 135 E HA -0.201 4.149 4.350 0.001 0.000 0.192 135 E C 2.392 179.020 176.600 0.048 0.000 0.991 135 E CA 0.681 57.129 56.400 0.080 0.000 0.799 135 E CB -0.716 29.016 29.700 0.053 0.000 0.748 135 E HN 0.435 nan 8.360 nan 0.000 0.449 136 L N 1.022 122.265 121.223 0.033 0.000 2.013 136 L HA -0.225 4.115 4.340 0.001 0.000 0.212 136 L C 2.258 179.138 176.870 0.016 0.000 1.073 136 L CA 1.678 56.536 54.840 0.030 0.000 0.753 136 L CB -0.477 41.605 42.059 0.038 0.000 0.890 136 L HN 0.190 nan 8.230 nan 0.000 0.432 137 T N -0.556 113.983 114.554 -0.025 0.000 2.788 137 T HA -0.218 4.132 4.350 0.001 0.000 0.268 137 T C 1.775 176.475 174.700 0.001 0.000 1.044 137 T CA 1.305 63.376 62.100 -0.047 0.000 1.139 137 T CB -0.097 68.688 68.868 -0.139 0.000 0.867 137 T HN 0.332 nan 8.240 nan 0.000 0.454 138 K N 0.745 121.161 120.400 0.027 0.000 2.211 138 K HA -0.083 4.238 4.320 0.001 0.000 0.204 138 K C 2.221 178.840 176.600 0.031 0.000 1.047 138 K CA 0.860 57.171 56.287 0.039 0.000 0.935 138 K CB 0.012 32.543 32.500 0.052 0.000 0.728 138 K HN 0.262 nan 8.250 nan 0.000 0.452 139 E N 0.699 120.916 120.200 0.029 0.000 2.285 139 E HA -0.043 4.307 4.350 0.001 0.000 0.194 139 E C 0.840 177.458 176.600 0.030 0.000 0.997 139 E CA 0.440 56.857 56.400 0.029 0.000 0.845 139 E CB 0.158 29.877 29.700 0.032 0.000 0.782 139 E HN 0.256 nan 8.360 nan 0.000 0.491 140 S N 0.047 115.765 115.700 0.029 0.000 2.690 140 S HA 0.319 4.790 4.470 0.001 0.000 0.291 140 S C 0.837 175.451 174.600 0.024 0.000 1.138 140 S CA -0.770 57.447 58.200 0.029 0.000 1.013 140 S CB 2.158 65.375 63.200 0.028 0.000 1.053 140 S HN -0.162 nan 8.310 nan 0.000 0.539 141 E N 0.938 121.151 120.200 0.023 0.000 2.166 141 E HA 0.066 4.416 4.350 0.001 0.000 0.192 141 E C 0.858 177.477 176.600 0.032 0.000 0.967 141 E CA 0.609 57.023 56.400 0.023 0.000 0.840 141 E CB -0.008 29.700 29.700 0.013 0.000 0.795 141 E HN 0.687 nan 8.360 nan 0.000 0.470 142 K N 1.178 121.597 120.400 0.032 0.000 2.417 142 K HA 0.190 4.511 4.320 0.001 0.000 0.196 142 K C 0.852 177.506 176.600 0.089 0.000 1.023 142 K CA -0.048 56.270 56.287 0.052 0.000 1.122 142 K CB 0.919 33.439 32.500 0.033 0.000 0.850 142 K HN -0.077 nan 8.250 nan 0.000 0.521 143 G N 1.066 109.899 108.800 0.055 0.000 2.502 143 G HA2 0.442 4.403 3.960 0.001 0.000 0.305 143 G HA3 0.442 4.403 3.960 0.001 0.000 0.305 143 G C -0.763 174.189 174.900 0.087 0.000 1.190 143 G CA -0.382 44.719 45.100 0.002 0.000 0.933 143 G HN 0.212 nan 8.290 nan 0.000 0.503 144 Y N -1.873 118.403 120.300 -0.040 0.000 2.764 144 Y HA 0.836 5.386 4.550 0.001 0.000 0.331 144 Y C -0.839 175.021 175.900 -0.066 0.000 1.280 144 Y CA -1.734 56.342 58.100 -0.041 0.000 1.065 144 Y CB 1.287 39.727 38.460 -0.032 0.000 1.319 144 Y HN 0.472 nan 8.280 nan 0.000 0.453 145 R N 0.946 121.537 120.500 0.151 0.000 2.604 145 R HA 0.310 4.650 4.340 0.001 0.000 0.281 145 R C -0.034 176.383 176.300 0.194 0.000 1.020 145 R CA -0.970 55.164 56.100 0.056 0.000 0.899 145 R CB 2.331 32.616 30.300 -0.025 0.000 1.205 145 R HN 1.001 nan 8.270 nan 0.000 0.450 146 K N 1.033 121.517 120.400 0.140 0.000 2.062 146 K HA 0.008 4.329 4.320 0.001 0.000 0.205 146 K C -0.241 176.125 176.600 -0.390 0.000 1.051 146 K CA 1.596 57.790 56.287 -0.155 0.000 0.941 146 K CB 0.249 32.580 32.500 -0.282 0.000 0.719 146 K HN 0.391 nan 8.250 nan 0.000 0.440 147 Y N 0.779 121.223 120.300 0.239 0.000 2.562 147 Y HA 0.183 4.734 4.550 0.001 0.000 0.343 147 Y C -0.351 175.742 175.900 0.322 0.000 1.025 147 Y CA -1.869 56.356 58.100 0.208 0.000 1.082 147 Y CB 1.062 39.712 38.460 0.317 0.000 1.264 147 Y HN 0.124 nan 8.280 nan 0.000 0.478 148 D N 0.193 120.814 120.400 0.367 0.000 2.358 148 D HA 0.112 4.752 4.640 0.001 0.000 0.244 148 D C 0.992 177.358 176.300 0.110 0.000 1.163 148 D CA -0.576 53.588 54.000 0.274 0.000 0.945 148 D CB 0.816 41.704 40.800 0.146 0.000 1.152 148 D HN 0.442 nan 8.370 nan 0.000 0.451 149 L N 0.967 121.983 121.223 -0.346 0.000 1.990 149 L HA -0.236 4.104 4.340 0.001 0.000 0.213 149 L C 1.447 178.181 176.870 -0.226 0.000 1.072 149 L CA 1.985 56.400 54.840 -0.708 0.000 0.755 149 L CB -1.165 40.418 42.059 -0.793 0.000 0.889 149 L HN 0.417 nan 8.230 nan 0.000 0.432 150 N N -0.964 117.679 118.700 -0.095 0.000 2.149 150 N HA -0.265 4.476 4.740 0.001 0.000 0.188 150 N C 1.911 177.442 175.510 0.035 0.000 1.019 150 N CA 1.631 54.667 53.050 -0.024 0.000 0.857 150 N CB -0.547 37.944 38.487 0.006 0.000 0.997 150 N HN 0.657 nan 8.380 nan 0.000 0.426 151 H N 0.754 119.831 119.070 0.011 0.000 2.321 151 H HA 0.019 4.576 4.556 0.001 0.000 0.300 151 H C 1.926 177.281 175.328 0.045 0.000 1.087 151 H CA 1.470 57.541 56.048 0.038 0.000 1.319 151 H CB -0.225 29.596 29.762 0.098 0.000 1.379 151 H HN -0.087 nan 8.280 nan 0.000 0.501 152 V N 0.122 120.075 119.914 0.066 0.000 2.343 152 V HA -0.208 3.913 4.120 0.001 0.000 0.247 152 V C 2.457 178.524 176.094 -0.046 0.000 1.051 152 V CA 1.467 63.808 62.300 0.068 0.000 1.036 152 V CB -0.604 31.322 31.823 0.171 0.000 0.654 152 V HN 0.326 nan 8.190 nan 0.000 0.451 153 L N 1.031 122.217 121.223 -0.062 0.000 2.083 153 L HA -0.124 4.216 4.340 0.001 0.000 0.209 153 L C 2.696 179.528 176.870 -0.065 0.000 1.083 153 L CA 2.385 57.186 54.840 -0.066 0.000 0.752 153 L CB -1.101 40.919 42.059 -0.066 0.000 0.899 153 L HN 0.587 nan 8.230 nan 0.000 0.433 154 S N -1.796 113.855 115.700 -0.082 0.000 2.481 154 S HA -0.046 4.425 4.470 0.001 0.000 0.231 154 S C 1.961 176.504 174.600 -0.095 0.000 0.996 154 S CA 0.650 58.804 58.200 -0.077 0.000 0.942 154 S CB -0.509 62.651 63.200 -0.067 0.000 0.768 154 S HN 0.417 nan 8.310 nan 0.000 0.520 155 I N 0.926 121.415 120.570 -0.135 0.000 2.400 155 I HA 0.032 4.203 4.170 0.001 0.000 0.248 155 I C 2.274 178.379 176.117 -0.020 0.000 1.109 155 I CA 0.760 62.005 61.300 -0.092 0.000 1.425 155 I CB -0.214 37.732 38.000 -0.091 0.000 1.094 155 I HN 0.250 nan 8.210 nan 0.000 0.425 156 I N 0.815 121.355 120.570 -0.051 0.000 2.226 156 I HA -0.307 3.864 4.170 0.001 0.000 0.245 156 I C 1.954 178.079 176.117 0.015 0.000 1.100 156 I CA 1.372 62.635 61.300 -0.062 0.000 1.374 156 I CB -0.414 37.527 38.000 -0.098 0.000 1.057 156 I HN 0.255 nan 8.210 nan 0.000 0.413 157 D N 0.769 121.172 120.400 0.005 0.000 2.144 157 D HA -0.159 4.482 4.640 0.001 0.000 0.200 157 D C 2.129 178.452 176.300 0.038 0.000 0.978 157 D CA 1.113 55.126 54.000 0.021 0.000 0.833 157 D CB -0.094 40.707 40.800 0.001 0.000 0.961 157 D HN 0.088 nan 8.370 nan 0.000 0.470 158 K N -0.038 120.383 120.400 0.035 0.000 2.032 158 K HA -0.142 4.178 4.320 0.001 0.000 0.209 158 K C 1.785 178.423 176.600 0.063 0.000 1.048 158 K CA 0.822 57.128 56.287 0.032 0.000 0.927 158 K CB -0.553 31.960 32.500 0.022 0.000 0.712 158 K HN 0.226 nan 8.250 nan 0.000 0.441 159 W N 1.620 122.863 121.300 -0.095 0.000 2.358 159 W HA -0.220 4.441 4.660 0.001 0.000 0.303 159 W C 1.764 178.210 176.519 -0.123 0.000 1.208 159 W CA 1.785 59.063 57.345 -0.112 0.000 1.274 159 W CB -0.280 29.086 29.460 -0.157 0.000 1.138 159 W HN 0.157 nan 8.180 nan 0.000 0.515 160 D N 0.096 120.620 120.400 0.207 0.000 2.123 160 D HA -0.186 4.455 4.640 0.001 0.000 0.196 160 D C 1.954 178.211 176.300 -0.072 0.000 0.992 160 D CA 1.273 55.327 54.000 0.089 0.000 0.833 160 D CB -0.380 40.480 40.800 0.100 0.000 0.954 160 D HN 0.080 nan 8.370 nan 0.000 0.455 161 L N -0.052 121.133 121.223 -0.063 0.000 2.549 161 L HA 0.115 4.455 4.340 0.001 0.000 0.230 161 L C 1.520 178.300 176.870 -0.150 0.000 1.162 161 L CA 0.711 55.501 54.840 -0.082 0.000 0.834 161 L CB -0.829 41.197 42.059 -0.054 0.000 0.947 161 L HN -0.028 nan 8.230 nan 0.000 0.452 162 G N 0.000 108.636 108.800 -0.273 0.000 5.446 162 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 162 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 162 G CA 0.000 44.884 45.100 -0.359 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925