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 2v72_1_A DATA FIRST_RESID 2 DATA SEQUENCE IETAIPQSEM TASATSEEGQ DPASSAIDGN INTMWHTKWN GSDALPQSLS DATA SEQUENCE VNLGKARKVS SIAITPRTSG NNGFITKYEI HAINNGVETL VAEGTWEENN DATA SEQUENCE LVKTVTFDSP IDAEEIKITA IQGVGGFASI AELNVYE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.133 176.117 0.026 0.000 1.063 2 I CA 0.000 61.310 61.300 0.017 0.000 1.566 2 I CB 0.000 nan 38.000 nan 0.000 1.214 3 E N 2.706 122.928 120.200 0.037 0.000 2.372 3 E HA 0.861 5.180 4.350 -0.051 0.000 0.279 3 E C -1.219 175.447 176.600 0.110 0.000 0.946 3 E CA -0.442 55.999 56.400 0.068 0.000 0.769 3 E CB 2.427 32.148 29.700 0.034 0.000 1.230 3 E HN 0.849 nan 8.360 nan 0.000 0.442 4 T N 1.091 115.739 114.554 0.158 0.000 2.886 4 T HA 0.603 4.923 4.350 -0.051 0.000 0.292 4 T C -0.858 173.947 174.700 0.175 0.000 1.012 4 T CA -0.628 61.558 62.100 0.143 0.000 0.982 4 T CB 1.550 70.463 68.868 0.075 0.000 1.018 4 T HN 0.495 nan 8.240 nan 0.000 0.451 5 A N 3.347 126.235 122.820 0.113 0.000 2.320 5 A HA 0.643 4.932 4.320 -0.051 0.000 0.287 5 A C 0.205 177.711 177.584 -0.130 0.000 1.181 5 A CA -0.590 51.372 52.037 -0.125 0.000 0.831 5 A CB -0.340 18.605 19.000 -0.092 0.000 1.102 5 A HN 0.892 nan 8.150 nan 0.000 0.513 6 I N 4.148 124.602 120.570 -0.192 0.000 2.598 6 I HA 0.112 4.251 4.170 -0.051 0.000 0.284 6 I C -1.873 174.176 176.117 -0.113 0.000 1.140 6 I CA -1.332 59.898 61.300 -0.117 0.000 1.420 6 I CB 0.702 38.640 38.000 -0.102 0.000 1.387 6 I HN 0.441 nan 8.210 nan 0.000 0.553 7 P HA 0.003 nan 4.420 nan 0.000 0.263 7 P C 0.008 177.276 177.300 -0.054 0.000 1.195 7 P CA 0.042 63.110 63.100 -0.053 0.000 0.762 7 P CB 0.482 32.163 31.700 -0.032 0.000 0.799 8 Q N 1.603 121.371 119.800 -0.052 0.000 2.291 8 Q HA -0.122 4.187 4.340 -0.051 0.000 0.205 8 Q C 1.864 177.847 176.000 -0.028 0.000 0.970 8 Q CA 1.615 57.393 55.803 -0.043 0.000 0.876 8 Q CB -0.203 28.514 28.738 -0.035 0.000 0.935 8 Q HN 0.598 nan 8.270 nan 0.000 0.455 9 S N 0.294 115.980 115.700 -0.022 0.000 2.447 9 S HA -0.140 4.299 4.470 -0.051 0.000 0.233 9 S C 1.419 176.009 174.600 -0.017 0.000 1.006 9 S CA 0.901 59.092 58.200 -0.015 0.000 0.957 9 S CB -0.005 63.188 63.200 -0.011 0.000 0.773 9 S HN 0.325 nan 8.310 nan 0.000 0.507 10 E N 0.271 120.458 120.200 -0.022 0.000 2.489 10 E HA 0.238 4.557 4.350 -0.051 0.000 0.193 10 E C 0.161 176.746 176.600 -0.024 0.000 1.057 10 E CA 0.083 56.471 56.400 -0.021 0.000 0.866 10 E CB 0.059 29.745 29.700 -0.023 0.000 0.916 10 E HN 0.658 nan 8.360 nan 0.000 0.500 11 M N 0.227 119.811 119.600 -0.027 0.000 2.444 11 M HA 0.279 4.729 4.480 -0.051 0.000 0.319 11 M C -0.032 176.253 176.300 -0.024 0.000 1.183 11 M CA -0.419 54.864 55.300 -0.028 0.000 1.032 11 M CB 1.827 34.406 32.600 -0.034 0.000 1.569 11 M HN -0.165 nan 8.290 nan 0.000 0.468 12 T N -0.921 113.616 114.554 -0.027 0.000 2.909 12 T HA 0.875 5.194 4.350 -0.051 0.000 0.299 12 T C -0.990 173.687 174.700 -0.040 0.000 1.073 12 T CA -0.977 61.107 62.100 -0.027 0.000 0.999 12 T CB 1.879 70.734 68.868 -0.023 0.000 1.098 12 T HN 0.796 nan 8.240 nan 0.000 0.477 13 A N 1.262 124.055 122.820 -0.045 0.000 2.380 13 A HA 0.949 5.238 4.320 -0.051 0.000 0.315 13 A C -0.245 177.289 177.584 -0.083 0.000 1.101 13 A CA -0.896 51.095 52.037 -0.076 0.000 0.771 13 A CB 1.889 20.839 19.000 -0.083 0.000 1.287 13 A HN 1.094 nan 8.150 nan 0.000 0.436 14 S N -0.945 114.676 115.700 -0.131 0.000 2.537 14 S HA 0.782 5.222 4.470 -0.051 0.000 0.270 14 S C -0.967 173.513 174.600 -0.200 0.000 1.142 14 S CA 0.255 58.386 58.200 -0.114 0.000 0.870 14 S CB 1.539 64.694 63.200 -0.075 0.000 1.112 14 S HN 2.198 nan 8.310 nan 0.000 0.466 15 A N 1.430 124.168 122.820 -0.137 0.000 2.539 15 A HA 0.689 4.978 4.320 -0.051 0.000 0.296 15 A C 0.763 178.379 177.584 0.054 0.000 1.073 15 A CA -0.028 51.931 52.037 -0.130 0.000 0.700 15 A CB 1.042 19.913 19.000 -0.216 0.000 1.296 15 A HN 1.102 nan 8.150 nan 0.000 0.405 16 T N -1.886 112.732 114.554 0.106 0.000 3.067 16 T HA 0.252 4.571 4.350 -0.051 0.000 0.261 16 T C 0.739 175.545 174.700 0.177 0.000 1.110 16 T CA 1.111 63.282 62.100 0.120 0.000 1.113 16 T CB -0.104 68.827 68.868 0.105 0.000 0.917 16 T HN 1.182 nan 8.240 nan 0.000 0.499 17 S N 1.266 117.144 115.700 0.297 0.000 2.572 17 S HA 0.484 4.924 4.470 -0.051 0.000 0.274 17 S C -1.926 172.933 174.600 0.431 0.000 1.150 17 S CA -0.842 57.536 58.200 0.297 0.000 0.944 17 S CB 1.262 64.617 63.200 0.259 0.000 1.071 17 S HN 0.618 nan 8.310 nan 0.000 0.479 18 E N 2.463 122.837 120.200 0.290 0.000 2.321 18 E HA 0.367 4.687 4.350 -0.051 0.000 0.281 18 E C -1.221 175.440 176.600 0.101 0.000 0.910 18 E CA -0.905 55.661 56.400 0.276 0.000 0.770 18 E CB 1.254 31.184 29.700 0.383 0.000 1.225 18 E HN 0.399 nan 8.360 nan 0.000 0.417 19 E N 2.015 122.225 120.200 0.016 0.000 2.392 19 E HA 0.175 4.494 4.350 -0.051 0.000 0.264 19 E C 1.201 177.699 176.600 -0.170 0.000 1.024 19 E CA 1.041 57.321 56.400 -0.199 0.000 0.903 19 E CB 1.003 30.398 29.700 -0.509 0.000 0.963 19 E HN 0.725 nan 8.360 nan 0.000 0.432 20 G N 3.458 112.127 108.800 -0.219 0.000 2.469 20 G HA2 -0.379 3.550 3.960 -0.051 0.000 0.219 20 G HA3 -0.379 3.550 3.960 -0.051 0.000 0.219 20 G C 1.214 176.027 174.900 -0.144 0.000 1.150 20 G CA 1.093 46.103 45.100 -0.150 0.000 0.763 20 G HN 0.674 nan 8.290 nan 0.000 0.561 21 Q N -0.081 119.568 119.800 -0.251 0.000 2.230 21 Q HA -0.059 4.251 4.340 -0.051 0.000 0.202 21 Q C 0.031 175.998 176.000 -0.056 0.000 0.963 21 Q CA 1.085 56.781 55.803 -0.179 0.000 0.866 21 Q CB 0.161 28.716 28.738 -0.304 0.000 0.931 21 Q HN 0.300 nan 8.270 nan 0.000 0.452 22 D N 2.152 122.529 120.400 -0.038 0.000 2.683 22 D HA 0.269 4.879 4.640 -0.051 0.000 0.309 22 D C -2.494 173.915 176.300 0.182 0.000 1.238 22 D CA -1.566 52.493 54.000 0.098 0.000 0.936 22 D CB 1.235 42.127 40.800 0.153 0.000 1.001 22 D HN 0.279 nan 8.370 nan 0.000 0.505 23 P HA 0.122 nan 4.420 nan 0.000 0.276 23 P C 0.846 178.339 177.300 0.322 0.000 1.252 23 P CA -0.350 62.884 63.100 0.223 0.000 0.802 23 P CB 1.422 33.190 31.700 0.113 0.000 1.035 24 A N 2.023 124.996 122.820 0.255 0.000 1.958 24 A HA -0.232 4.057 4.320 -0.051 0.000 0.221 24 A C 2.226 179.834 177.584 0.039 0.000 1.178 24 A CA 2.724 54.774 52.037 0.021 0.000 0.642 24 A CB -1.952 16.953 19.000 -0.157 0.000 0.816 24 A HN 0.688 nan 8.150 nan 0.000 0.453 25 S N -0.943 114.791 115.700 0.056 0.000 2.442 25 S HA -0.073 4.366 4.470 -0.051 0.000 0.236 25 S C 1.756 176.395 174.600 0.065 0.000 1.007 25 S CA 1.407 59.632 58.200 0.040 0.000 0.965 25 S CB -0.526 62.693 63.200 0.032 0.000 0.773 25 S HN 0.406 nan 8.310 nan 0.000 0.504 26 S N 1.425 117.192 115.700 0.111 0.000 2.561 26 S HA 0.341 4.781 4.470 -0.051 0.000 0.225 26 S C 1.917 176.598 174.600 0.136 0.000 0.977 26 S CA 0.546 58.818 58.200 0.119 0.000 0.926 26 S CB -0.340 62.943 63.200 0.139 0.000 0.769 26 S HN 0.767 nan 8.310 nan 0.000 0.533 27 A N 1.333 124.244 122.820 0.152 0.000 2.119 27 A HA 0.200 4.490 4.320 -0.051 0.000 0.216 27 A C 1.383 179.010 177.584 0.072 0.000 1.152 27 A CA 0.472 52.594 52.037 0.142 0.000 0.708 27 A CB -0.448 18.643 19.000 0.151 0.000 0.805 27 A HN 0.643 nan 8.150 nan 0.000 0.460 28 I N -3.561 117.036 120.570 0.046 0.000 3.241 28 I HA 0.312 4.452 4.170 -0.051 0.000 0.333 28 I C -0.141 175.986 176.117 0.016 0.000 1.534 28 I CA -0.167 61.144 61.300 0.017 0.000 0.979 28 I CB 0.735 38.732 38.000 -0.005 0.000 1.497 28 I HN 0.044 nan 8.210 nan 0.000 0.530 29 D N 0.597 121.015 120.400 0.029 0.000 2.395 29 D HA 0.179 4.789 4.640 -0.051 0.000 0.213 29 D C 1.473 177.786 176.300 0.021 0.000 1.110 29 D CA 0.261 54.276 54.000 0.024 0.000 0.835 29 D CB 0.459 41.279 40.800 0.033 0.000 0.965 29 D HN 0.468 nan 8.370 nan 0.000 0.505 30 G N 0.763 109.575 108.800 0.020 0.000 2.155 30 G HA2 -0.304 3.626 3.960 -0.051 0.000 0.257 30 G HA3 -0.304 3.626 3.960 -0.051 0.000 0.257 30 G C -0.071 174.843 174.900 0.024 0.000 0.983 30 G CA 0.163 45.274 45.100 0.018 0.000 0.676 30 G HN 0.580 nan 8.290 nan 0.000 0.528 31 N N 0.296 119.015 118.700 0.031 0.000 2.442 31 N HA 0.403 5.113 4.740 -0.051 0.000 0.274 31 N C 1.576 177.110 175.510 0.041 0.000 1.002 31 N CA -0.400 52.670 53.050 0.033 0.000 0.910 31 N CB 0.967 39.474 38.487 0.033 0.000 1.244 31 N HN 0.444 nan 8.380 nan 0.000 0.492 32 I N 0.234 120.825 120.570 0.036 0.000 3.291 32 I HA 0.080 4.219 4.170 -0.051 0.000 0.279 32 I C 0.323 176.468 176.117 0.046 0.000 1.294 32 I CA 0.399 61.723 61.300 0.040 0.000 1.428 32 I CB -0.033 37.985 38.000 0.030 0.000 1.070 32 I HN 0.164 nan 8.210 nan 0.000 0.478 33 N N 1.736 120.461 118.700 0.042 0.000 2.424 33 N HA 0.009 4.719 4.740 -0.051 0.000 0.178 33 N C 0.670 176.214 175.510 0.055 0.000 1.060 33 N CA 0.964 54.040 53.050 0.043 0.000 0.901 33 N CB 0.166 38.672 38.487 0.033 0.000 0.979 33 N HN 0.576 nan 8.380 nan 0.000 0.451 34 T N -0.592 114.001 114.554 0.064 0.000 2.824 34 T HA 0.665 4.984 4.350 -0.051 0.000 0.280 34 T C 0.138 174.904 174.700 0.109 0.000 0.995 34 T CA -0.909 61.240 62.100 0.082 0.000 1.009 34 T CB 1.727 70.640 68.868 0.074 0.000 0.955 34 T HN 0.058 nan 8.240 nan 0.000 0.452 35 M N 1.591 121.275 119.600 0.139 0.000 2.644 35 M HA 0.701 5.151 4.480 -0.051 0.000 0.304 35 M C -1.415 175.038 176.300 0.255 0.000 1.215 35 M CA -1.177 54.234 55.300 0.185 0.000 0.871 35 M CB 2.017 34.718 32.600 0.167 0.000 1.740 35 M HN 0.790 nan 8.290 nan 0.000 0.464 36 W N 2.724 124.099 121.300 0.125 0.000 2.272 36 W HA 0.521 5.147 4.660 -0.057 0.000 0.318 36 W C -1.389 175.257 176.519 0.212 0.000 1.255 36 W CA 0.453 57.884 57.345 0.143 0.000 1.200 36 W CB 0.482 30.005 29.460 0.105 0.000 1.170 36 W HN 0.768 nan 8.180 nan 0.000 0.549 37 H N 3.626 122.276 119.070 -0.699 0.000 3.029 37 H HA 0.210 4.737 4.556 -0.048 0.000 0.358 37 H C -0.241 174.731 175.328 -0.594 0.000 1.129 37 H CA -0.025 55.627 56.048 -0.661 0.000 1.230 37 H CB 1.647 31.331 29.762 -0.130 0.000 1.827 37 H HN 0.531 nan 8.280 nan 0.000 0.530 38 T N 0.847 115.206 114.554 -0.324 0.000 2.748 38 T HA 0.169 4.489 4.350 -0.051 0.000 0.304 38 T C 0.337 175.250 174.700 0.354 0.000 1.041 38 T CA -0.827 61.312 62.100 0.065 0.000 1.033 38 T CB 0.456 69.387 68.868 0.106 0.000 0.995 38 T HN 0.598 nan 8.240 nan 0.000 0.536 39 K N 0.559 121.123 120.400 0.273 0.000 2.416 39 K HA 0.045 4.335 4.320 -0.051 0.000 0.283 39 K C 0.116 176.950 176.600 0.391 0.000 1.037 39 K CA -0.706 55.713 56.287 0.221 0.000 0.995 39 K CB 0.329 32.898 32.500 0.115 0.000 0.938 39 K HN 0.610 nan 8.250 nan 0.000 0.475 40 W N 2.722 124.004 121.300 -0.031 0.000 2.364 40 W HA -0.204 4.425 4.660 -0.052 0.000 0.281 40 W C 1.430 178.023 176.519 0.124 0.000 1.219 40 W CA 1.446 58.708 57.345 -0.139 0.000 1.220 40 W CB -1.207 28.095 29.460 -0.265 0.000 1.127 40 W HN 0.854 nan 8.180 nan 0.000 0.556 41 N N -0.250 118.652 118.700 0.336 0.000 2.521 41 N HA 0.062 4.772 4.740 -0.051 0.000 0.188 41 N C 1.507 177.164 175.510 0.246 0.000 1.146 41 N CA 0.697 53.895 53.050 0.246 0.000 0.893 41 N CB -0.335 38.237 38.487 0.143 0.000 0.975 41 N HN 0.108 nan 8.380 nan 0.000 0.451 42 G N 0.895 109.908 108.800 0.355 0.000 2.179 42 G HA2 -0.372 3.558 3.960 -0.051 0.000 0.257 42 G HA3 -0.372 3.558 3.960 -0.051 0.000 0.257 42 G C 0.901 175.853 174.900 0.087 0.000 1.010 42 G CA 0.652 45.862 45.100 0.183 0.000 0.736 42 G HN 0.625 nan 8.290 nan 0.000 0.513 43 S N -1.097 114.672 115.700 0.115 0.000 2.436 43 S HA 0.113 4.553 4.470 -0.051 0.000 0.228 43 S C 0.589 175.227 174.600 0.064 0.000 1.014 43 S CA 0.899 59.144 58.200 0.074 0.000 0.950 43 S CB 0.375 63.618 63.200 0.073 0.000 0.784 43 S HN 0.275 nan 8.310 nan 0.000 0.504 44 D N 2.993 123.445 120.400 0.088 0.000 2.524 44 D HA 0.597 5.206 4.640 -0.051 0.000 0.222 44 D C -0.009 176.327 176.300 0.060 0.000 1.142 44 D CA -0.022 54.029 54.000 0.083 0.000 0.973 44 D CB 0.844 41.715 40.800 0.118 0.000 1.025 44 D HN 0.474 nan 8.370 nan 0.000 0.519 45 A N 2.345 125.181 122.820 0.027 0.000 2.483 45 A HA 0.193 4.482 4.320 -0.051 0.000 0.238 45 A C 0.683 178.279 177.584 0.020 0.000 1.070 45 A CA -0.179 51.856 52.037 -0.003 0.000 0.770 45 A CB 0.282 19.276 19.000 -0.011 0.000 1.008 45 A HN 0.570 nan 8.150 nan 0.000 0.497 46 L N 2.676 123.903 121.223 0.007 0.000 2.467 46 L HA 0.251 4.560 4.340 -0.051 0.000 0.270 46 L C -1.482 175.408 176.870 0.034 0.000 1.205 46 L CA -1.382 53.480 54.840 0.037 0.000 0.828 46 L CB -0.164 41.913 42.059 0.031 0.000 1.101 46 L HN 0.572 nan 8.230 nan 0.000 0.479 47 P HA 0.154 nan 4.420 nan 0.000 0.271 47 P C -1.175 176.188 177.300 0.105 0.000 1.216 47 P CA -0.304 62.843 63.100 0.078 0.000 0.776 47 P CB 1.068 32.809 31.700 0.068 0.000 0.881 48 Q N 0.596 120.491 119.800 0.159 0.000 2.484 48 Q HA 0.615 4.924 4.340 -0.051 0.000 0.285 48 Q C -0.372 175.793 176.000 0.275 0.000 1.097 48 Q CA -0.614 55.319 55.803 0.218 0.000 0.802 48 Q CB 2.497 31.402 28.738 0.278 0.000 1.444 48 Q HN 0.677 nan 8.270 nan 0.000 0.429 49 S N -0.116 115.726 115.700 0.238 0.000 2.618 49 S HA 0.785 5.224 4.470 -0.051 0.000 0.277 49 S C -1.380 173.132 174.600 -0.146 0.000 1.138 49 S CA -0.817 57.451 58.200 0.113 0.000 0.844 49 S CB 1.684 64.914 63.200 0.050 0.000 1.127 49 S HN 0.432 nan 8.310 nan 0.000 0.474 50 L N 1.389 122.399 121.223 -0.354 0.000 2.349 50 L HA 0.758 5.068 4.340 -0.051 0.000 0.278 50 L C -0.935 175.764 176.870 -0.285 0.000 0.996 50 L CA 0.026 54.489 54.840 -0.629 0.000 0.825 50 L CB 1.947 43.349 42.059 -1.095 0.000 1.243 50 L HN 0.799 nan 8.230 nan 0.000 0.412 51 S N 3.809 119.375 115.700 -0.224 0.000 2.451 51 S HA 0.756 5.196 4.470 -0.051 0.000 0.301 51 S C -0.744 173.786 174.600 -0.117 0.000 1.116 51 S CA -0.576 57.551 58.200 -0.121 0.000 1.093 51 S CB 1.687 64.836 63.200 -0.085 0.000 1.017 51 S HN 0.437 nan 8.310 nan 0.000 0.482 52 V N 4.194 124.064 119.914 -0.074 0.000 2.376 52 V HA 0.353 4.442 4.120 -0.051 0.000 0.287 52 V C 0.090 176.162 176.094 -0.038 0.000 1.015 52 V CA -0.983 61.281 62.300 -0.060 0.000 0.834 52 V CB 1.435 33.229 31.823 -0.049 0.000 1.001 52 V HN 0.842 nan 8.190 nan 0.000 0.428 53 N N 3.904 122.582 118.700 -0.038 0.000 2.514 53 N HA 0.304 5.014 4.740 -0.051 0.000 0.277 53 N C 0.519 176.013 175.510 -0.027 0.000 1.126 53 N CA -0.286 52.747 53.050 -0.029 0.000 0.978 53 N CB 1.732 40.203 38.487 -0.027 0.000 1.106 53 N HN 0.644 nan 8.380 nan 0.000 0.461 54 L N 2.532 123.741 121.223 -0.023 0.000 2.567 54 L HA 0.220 4.529 4.340 -0.051 0.000 0.225 54 L C 1.711 178.567 176.870 -0.024 0.000 1.119 54 L CA 0.452 55.277 54.840 -0.025 0.000 0.871 54 L CB -0.133 41.912 42.059 -0.022 0.000 1.036 54 L HN 0.898 nan 8.230 nan 0.000 0.459 55 G N 1.053 109.841 108.800 -0.021 0.000 2.420 55 G HA2 -0.272 3.657 3.960 -0.051 0.000 0.221 55 G HA3 -0.272 3.657 3.960 -0.051 0.000 0.221 55 G C 0.357 175.248 174.900 -0.015 0.000 1.117 55 G CA 0.390 45.480 45.100 -0.018 0.000 0.657 55 G HN 0.448 nan 8.290 nan 0.000 0.512 56 K N -0.696 119.695 120.400 -0.015 0.000 2.367 56 K HA 0.820 5.109 4.320 -0.051 0.000 0.272 56 K C -0.212 176.380 176.600 -0.014 0.000 1.046 56 K CA -0.347 55.932 56.287 -0.013 0.000 0.895 56 K CB 1.034 33.527 32.500 -0.011 0.000 1.512 56 K HN 1.293 nan 8.250 nan 0.000 0.433 57 A N 1.587 124.399 122.820 -0.013 0.000 2.451 57 A HA 0.326 4.616 4.320 -0.051 0.000 0.266 57 A C -0.444 177.132 177.584 -0.013 0.000 1.119 57 A CA -0.317 51.712 52.037 -0.014 0.000 0.786 57 A CB -0.197 18.795 19.000 -0.013 0.000 1.061 57 A HN 0.502 nan 8.150 nan 0.000 0.503 58 R N 1.993 122.484 120.500 -0.016 0.000 2.892 58 R HA 0.482 4.792 4.340 -0.051 0.000 0.265 58 R C -0.971 175.321 176.300 -0.014 0.000 1.025 58 R CA -0.725 55.369 56.100 -0.011 0.000 0.982 58 R CB 1.638 31.932 30.300 -0.010 0.000 1.185 58 R HN 0.688 nan 8.270 nan 0.000 0.484 59 K N 1.559 121.958 120.400 -0.002 0.000 2.419 59 K HA 0.208 4.497 4.320 -0.051 0.000 0.244 59 K C -0.166 176.448 176.600 0.024 0.000 1.045 59 K CA -0.454 55.832 56.287 -0.001 0.000 1.004 59 K CB 1.435 33.940 32.500 0.008 0.000 1.376 59 K HN 0.393 nan 8.250 nan 0.000 0.460 60 V N 0.721 120.642 119.914 0.012 0.000 2.432 60 V HA 0.185 4.275 4.120 -0.051 0.000 0.275 60 V C 0.864 177.066 176.094 0.181 0.000 1.043 60 V CA 0.058 62.409 62.300 0.085 0.000 0.925 60 V CB 1.483 33.356 31.823 0.083 0.000 0.985 60 V HN 0.699 nan 8.190 nan 0.000 0.466 61 S N 3.309 119.152 115.700 0.238 0.000 2.492 61 S HA 0.289 4.729 4.470 -0.051 0.000 0.218 61 S C 0.774 175.565 174.600 0.318 0.000 1.016 61 S CA 0.284 58.649 58.200 0.275 0.000 0.916 61 S CB -0.259 63.038 63.200 0.162 0.000 0.791 61 S HN 1.679 nan 8.310 nan 0.000 0.513 62 S N 0.068 115.961 115.700 0.322 0.000 2.587 62 S HA 0.746 5.185 4.470 -0.051 0.000 0.269 62 S C -1.587 173.205 174.600 0.320 0.000 1.154 62 S CA -1.086 57.247 58.200 0.222 0.000 0.824 62 S CB 0.857 64.095 63.200 0.063 0.000 1.118 62 S HN 0.244 nan 8.310 nan 0.000 0.462 63 I N 0.934 121.634 120.570 0.217 0.000 2.534 63 I HA 0.677 4.816 4.170 -0.051 0.000 0.288 63 I C -0.378 175.827 176.117 0.146 0.000 1.077 63 I CA -0.877 60.560 61.300 0.228 0.000 1.051 63 I CB 2.119 40.246 38.000 0.211 0.000 1.234 63 I HN 0.962 nan 8.210 nan 0.000 0.425 64 A N 7.173 130.107 122.820 0.190 0.000 2.258 64 A HA 0.812 5.102 4.320 -0.051 0.000 0.316 64 A C -0.738 176.846 177.584 -0.000 0.000 1.279 64 A CA -0.341 51.739 52.037 0.072 0.000 0.876 64 A CB 0.184 19.270 19.000 0.143 0.000 1.170 64 A HN 0.571 nan 8.150 nan 0.000 0.520 65 I N 2.668 123.157 120.570 -0.135 0.000 2.337 65 I HA 0.223 4.362 4.170 -0.051 0.000 0.285 65 I C 0.206 176.187 176.117 -0.227 0.000 1.041 65 I CA 0.342 61.533 61.300 -0.183 0.000 1.199 65 I CB 1.543 39.339 38.000 -0.341 0.000 1.370 65 I HN 0.507 nan 8.210 nan 0.000 0.470 66 T N 7.991 122.484 114.554 -0.102 0.000 2.723 66 T HA 0.326 4.646 4.350 -0.051 0.000 0.297 66 T C -2.279 172.392 174.700 -0.048 0.000 0.925 66 T CA -1.175 60.874 62.100 -0.085 0.000 1.030 66 T CB 0.500 69.354 68.868 -0.024 0.000 0.905 66 T HN 0.206 nan 8.240 nan 0.000 0.502 67 P HA 0.151 nan 4.420 nan 0.000 0.274 67 P C 0.007 177.375 177.300 0.112 0.000 1.260 67 P CA -0.843 62.267 63.100 0.017 0.000 0.793 67 P CB 0.445 32.060 31.700 -0.141 0.000 1.048 68 R N -0.682 119.953 120.500 0.224 0.000 2.538 68 R HA 0.056 4.365 4.340 -0.051 0.000 0.282 68 R C 0.737 177.136 176.300 0.164 0.000 1.009 68 R CA 0.108 56.312 56.100 0.173 0.000 1.063 68 R CB -0.864 29.514 30.300 0.131 0.000 0.945 68 R HN 0.322 nan 8.270 nan 0.000 0.414 69 T N 0.815 115.425 114.554 0.093 0.000 3.007 69 T HA -0.078 4.241 4.350 -0.051 0.000 0.270 69 T C 0.297 175.036 174.700 0.065 0.000 1.107 69 T CA 1.496 63.637 62.100 0.067 0.000 1.118 69 T CB -0.044 68.850 68.868 0.043 0.000 0.889 69 T HN 0.689 nan 8.240 nan 0.000 0.506 70 S N -1.326 114.407 115.700 0.056 0.000 2.537 70 S HA 0.575 5.014 4.470 -0.051 0.000 0.270 70 S C -0.319 174.260 174.600 -0.035 0.000 1.142 70 S CA 0.220 58.431 58.200 0.018 0.000 0.870 70 S CB 1.221 64.418 63.200 -0.004 0.000 1.112 70 S HN 0.840 nan 8.310 nan 0.000 0.466 71 G N 3.119 111.871 108.800 -0.079 0.000 2.814 71 G HA2 -0.191 3.738 3.960 -0.051 0.000 0.677 71 G HA3 -0.191 3.738 3.960 -0.051 0.000 0.677 71 G C 0.076 174.751 174.900 -0.376 0.000 1.429 71 G CA 0.164 45.151 45.100 -0.188 0.000 0.868 71 G HN 1.405 nan 8.290 nan 0.000 0.553 72 N N -1.114 117.258 118.700 -0.546 0.000 2.210 72 N HA 0.015 4.725 4.740 -0.051 0.000 0.203 72 N C 0.283 175.235 175.510 -0.930 0.000 1.175 72 N CA -0.467 51.868 53.050 -1.192 0.000 0.894 72 N CB 0.358 38.397 38.487 -0.748 0.000 1.041 72 N HN 0.419 nan 8.380 nan 0.000 0.506 73 N N 1.349 119.784 118.700 -0.443 0.000 2.365 73 N HA 0.068 4.778 4.740 -0.051 0.000 0.265 73 N C 1.109 176.512 175.510 -0.179 0.000 1.288 73 N CA 1.813 54.752 53.050 -0.185 0.000 0.869 73 N CB 0.830 39.213 38.487 -0.174 0.000 1.071 73 N HN 0.606 nan 8.380 nan 0.000 0.480 74 G N 2.484 111.262 108.800 -0.037 0.000 2.157 74 G HA2 -0.275 3.655 3.960 -0.051 0.000 0.248 74 G HA3 -0.275 3.655 3.960 -0.051 0.000 0.248 74 G C 0.198 175.163 174.900 0.108 0.000 0.979 74 G CA -0.555 44.507 45.100 -0.064 0.000 0.650 74 G HN 0.590 nan 8.290 nan 0.000 0.529 75 F N 1.187 121.148 119.950 0.019 0.000 2.539 75 F HA 0.167 4.663 4.527 -0.053 0.000 0.393 75 F C 1.522 177.394 175.800 0.119 0.000 1.032 75 F CA -0.415 57.619 58.000 0.057 0.000 1.120 75 F CB 0.212 39.244 39.000 0.053 0.000 1.014 75 F HN 0.018 nan 8.300 nan 0.000 0.546 76 I N 4.134 124.927 120.570 0.372 0.000 2.471 76 I HA -0.036 4.103 4.170 -0.051 0.000 0.286 76 I C 1.317 177.694 176.117 0.434 0.000 1.079 76 I CA 0.157 61.688 61.300 0.385 0.000 1.398 76 I CB 1.244 39.534 38.000 0.484 0.000 1.403 76 I HN 0.655 nan 8.210 nan 0.000 0.530 77 T N 1.764 116.498 114.554 0.301 0.000 3.000 77 T HA 0.154 4.473 4.350 -0.051 0.000 0.248 77 T C 0.599 175.400 174.700 0.170 0.000 1.034 77 T CA 0.003 62.256 62.100 0.255 0.000 1.060 77 T CB 0.346 69.318 68.868 0.173 0.000 0.983 77 T HN 0.476 nan 8.240 nan 0.000 0.482 78 K N 0.615 121.080 120.400 0.109 0.000 2.471 78 K HA 0.531 4.820 4.320 -0.051 0.000 0.252 78 K C -1.854 174.732 176.600 -0.023 0.000 0.938 78 K CA -1.076 55.193 56.287 -0.029 0.000 0.796 78 K CB 1.802 34.275 32.500 -0.045 0.000 1.161 78 K HN 0.453 nan 8.250 nan 0.000 0.425 79 Y N -0.295 119.834 120.300 -0.285 0.000 2.615 79 Y HA 0.620 5.162 4.550 -0.013 0.000 0.341 79 Y C -1.154 174.620 175.900 -0.209 0.000 1.089 79 Y CA -1.024 56.906 58.100 -0.284 0.000 1.049 79 Y CB 1.616 39.703 38.460 -0.622 0.000 1.296 79 Y HN 0.443 nan 8.280 nan 0.000 0.470 80 E N 1.773 121.996 120.200 0.039 0.000 2.340 80 E HA 0.627 4.947 4.350 -0.051 0.000 0.273 80 E C -1.585 175.121 176.600 0.178 0.000 0.891 80 E CA -0.941 55.467 56.400 0.013 0.000 0.757 80 E CB 3.137 32.870 29.700 0.055 0.000 1.231 80 E HN 0.635 nan 8.360 nan 0.000 0.439 81 I N 2.393 123.024 120.570 0.101 0.000 2.447 81 I HA 0.347 4.486 4.170 -0.051 0.000 0.287 81 I C -0.950 175.158 176.117 -0.014 0.000 1.023 81 I CA -0.681 60.715 61.300 0.159 0.000 1.083 81 I CB 1.244 39.401 38.000 0.261 0.000 1.245 81 I HN 0.458 nan 8.210 nan 0.000 0.434 82 H N 3.756 122.875 119.070 0.081 0.000 2.569 82 H HA 0.770 5.293 4.556 -0.056 0.000 0.357 82 H C -0.363 174.976 175.328 0.020 0.000 1.153 82 H CA -0.524 55.548 56.048 0.040 0.000 1.193 82 H CB 1.978 31.754 29.762 0.023 0.000 1.602 82 H HN 0.691 nan 8.280 nan 0.000 0.523 83 A N 2.273 125.152 122.820 0.099 0.000 2.340 83 A HA 0.648 4.937 4.320 -0.051 0.000 0.331 83 A C -0.981 176.619 177.584 0.028 0.000 1.140 83 A CA -0.597 51.455 52.037 0.026 0.000 0.801 83 A CB 0.472 19.435 19.000 -0.062 0.000 1.234 83 A HN 0.564 nan 8.150 nan 0.000 0.469 84 I N 2.049 122.624 120.570 0.008 0.000 2.355 84 I HA 0.364 4.503 4.170 -0.051 0.000 0.288 84 I C -0.287 175.823 176.117 -0.012 0.000 0.999 84 I CA -0.001 61.300 61.300 0.001 0.000 1.163 84 I CB 1.637 39.635 38.000 -0.002 0.000 1.316 84 I HN 0.624 nan 8.210 nan 0.000 0.454 85 N N 4.565 123.256 118.700 -0.014 0.000 2.533 85 N HA 0.298 5.007 4.740 -0.051 0.000 0.289 85 N C -0.364 175.138 175.510 -0.014 0.000 1.103 85 N CA -0.429 52.610 53.050 -0.018 0.000 0.877 85 N CB 0.629 39.099 38.487 -0.028 0.000 1.419 85 N HN 0.461 nan 8.380 nan 0.000 0.517 86 N N 1.913 120.606 118.700 -0.013 0.000 2.738 86 N HA -0.145 4.564 4.740 -0.051 0.000 0.249 86 N C -0.700 174.805 175.510 -0.009 0.000 1.047 86 N CA 1.201 54.244 53.050 -0.011 0.000 0.707 86 N CB -0.970 37.511 38.487 -0.011 0.000 0.937 86 N HN 0.634 nan 8.380 nan 0.000 0.545 87 G N 0.155 108.950 108.800 -0.008 0.000 4.649 87 G HA2 0.477 4.406 3.960 -0.051 0.000 0.312 87 G HA3 0.477 4.406 3.960 -0.051 0.000 0.312 87 G C -0.059 174.837 174.900 -0.007 0.000 1.403 87 G CA -0.228 44.866 45.100 -0.009 0.000 1.248 87 G HN 0.266 nan 8.290 nan 0.000 0.581 88 V N 0.663 120.574 119.914 -0.006 0.000 2.530 88 V HA 0.252 4.342 4.120 -0.051 0.000 0.282 88 V C 0.366 176.463 176.094 0.005 0.000 1.048 88 V CA -0.563 61.736 62.300 -0.001 0.000 0.997 88 V CB 1.592 33.413 31.823 -0.002 0.000 0.987 88 V HN 0.643 nan 8.190 nan 0.000 0.477 89 E N 2.881 123.089 120.200 0.014 0.000 2.197 89 E HA 0.547 4.866 4.350 -0.051 0.000 0.281 89 E C -0.626 176.017 176.600 0.071 0.000 0.995 89 E CA -0.345 56.077 56.400 0.036 0.000 0.808 89 E CB 1.476 31.185 29.700 0.016 0.000 1.093 89 E HN 0.774 nan 8.360 nan 0.000 0.394 90 T N 4.293 118.908 114.554 0.102 0.000 3.032 90 T HA 0.240 4.559 4.350 -0.051 0.000 0.312 90 T C -1.249 173.485 174.700 0.057 0.000 1.078 90 T CA -0.805 61.345 62.100 0.084 0.000 1.028 90 T CB 0.890 69.769 68.868 0.018 0.000 1.091 90 T HN 0.452 nan 8.240 nan 0.000 0.457 91 L N 5.633 126.844 121.223 -0.019 0.000 2.513 91 L HA 0.472 4.781 4.340 -0.051 0.000 0.272 91 L C 0.657 177.440 176.870 -0.145 0.000 1.187 91 L CA 0.701 55.351 54.840 -0.317 0.000 0.895 91 L CB 1.012 42.886 42.059 -0.310 0.000 1.147 91 L HN 0.615 nan 8.230 nan 0.000 0.483 92 V N 4.410 124.257 119.914 -0.111 0.000 3.485 92 V HA 0.658 4.748 4.120 -0.051 0.000 0.280 92 V C 0.251 176.478 176.094 0.222 0.000 1.495 92 V CA 0.651 62.973 62.300 0.036 0.000 1.018 92 V CB 0.579 32.368 31.823 -0.055 0.000 0.818 92 V HN 0.951 nan 8.190 nan 0.000 0.436 93 A N 0.765 123.662 122.820 0.129 0.000 2.589 93 A HA 0.841 5.130 4.320 -0.051 0.000 0.296 93 A C -1.372 176.203 177.584 -0.015 0.000 1.062 93 A CA -0.197 51.926 52.037 0.143 0.000 0.686 93 A CB 1.729 20.901 19.000 0.288 0.000 1.282 93 A HN 0.510 nan 8.150 nan 0.000 0.404 94 E N 0.160 120.262 120.200 -0.164 0.000 2.388 94 E HA 0.755 5.074 4.350 -0.051 0.000 0.281 94 E C -0.167 175.978 176.600 -0.757 0.000 1.046 94 E CA -0.238 55.837 56.400 -0.541 0.000 0.825 94 E CB 1.029 30.522 29.700 -0.346 0.000 1.243 94 E HN 2.036 nan 8.360 nan 0.000 0.438 95 G N 0.131 108.149 108.800 -1.304 0.000 2.452 95 G HA2 0.449 4.378 3.960 -0.051 0.000 0.224 95 G HA3 0.449 4.378 3.960 -0.051 0.000 0.224 95 G C -1.273 173.167 174.900 -0.768 0.000 1.208 95 G CA -0.159 44.447 45.100 -0.823 0.000 0.946 95 G HN 0.624 nan 8.290 nan 0.000 0.481 96 T N 0.474 114.847 114.554 -0.302 0.000 2.876 96 T HA 0.618 4.938 4.350 -0.051 0.000 0.289 96 T C -1.542 173.251 174.700 0.156 0.000 1.014 96 T CA -0.263 61.794 62.100 -0.071 0.000 0.986 96 T CB 1.000 69.855 68.868 -0.022 0.000 1.021 96 T HN 0.384 nan 8.240 nan 0.000 0.458 97 W N 2.055 123.487 121.300 0.219 0.000 2.689 97 W HA 0.487 5.134 4.660 -0.020 0.000 0.340 97 W C 0.499 177.046 176.519 0.047 0.000 1.060 97 W CA -1.274 56.138 57.345 0.110 0.000 1.218 97 W CB 0.758 30.250 29.460 0.052 0.000 1.410 97 W HN 0.699 nan 8.180 nan 0.000 0.528 98 E N 0.582 120.923 120.200 0.235 0.000 2.408 98 E HA -0.025 4.295 4.350 -0.051 0.000 0.259 98 E C -0.279 176.350 176.600 0.049 0.000 1.110 98 E CA 0.163 56.624 56.400 0.101 0.000 0.929 98 E CB 0.689 30.409 29.700 0.032 0.000 0.971 98 E HN 0.295 nan 8.360 nan 0.000 0.438 99 E N 2.476 122.715 120.200 0.064 0.000 1.979 99 E HA 0.036 4.355 4.350 -0.051 0.000 0.285 99 E C -0.912 175.695 176.600 0.010 0.000 1.188 99 E CA -0.175 56.292 56.400 0.111 0.000 1.214 99 E CB -0.301 29.516 29.700 0.195 0.000 1.210 99 E HN 0.313 nan 8.360 nan 0.000 0.477 100 N N -0.528 117.949 118.700 -0.371 0.000 3.039 100 N HA 0.006 4.715 4.740 -0.051 0.000 0.257 100 N C -0.367 174.562 175.510 -0.968 0.000 1.497 100 N CA -0.980 51.815 53.050 -0.426 0.000 0.861 100 N CB 0.103 38.484 38.487 -0.177 0.000 1.479 100 N HN 0.096 nan 8.380 nan 0.000 0.547 101 N N -0.712 117.679 118.700 -0.514 0.000 2.268 101 N HA 0.168 4.878 4.740 -0.051 0.000 0.204 101 N C -0.612 174.742 175.510 -0.261 0.000 1.124 101 N CA -0.488 52.327 53.050 -0.391 0.000 0.838 101 N CB 0.160 38.651 38.487 0.007 0.000 0.994 101 N HN 0.254 nan 8.380 nan 0.000 0.489 102 L N 1.520 122.578 121.223 -0.275 0.000 2.426 102 L HA 0.157 4.466 4.340 -0.051 0.000 0.271 102 L C 0.566 177.275 176.870 -0.269 0.000 1.169 102 L CA -0.761 53.951 54.840 -0.213 0.000 0.836 102 L CB 1.129 43.080 42.059 -0.180 0.000 1.112 102 L HN -0.038 nan 8.230 nan 0.000 0.465 103 V N 3.709 123.495 119.914 -0.213 0.000 2.720 103 V HA -0.078 4.011 4.120 -0.051 0.000 0.307 103 V C 0.478 176.373 176.094 -0.332 0.000 1.071 103 V CA 0.181 62.336 62.300 -0.241 0.000 1.199 103 V CB -0.067 31.663 31.823 -0.155 0.000 0.900 103 V HN 0.588 nan 8.190 nan 0.000 0.494 104 K N 3.888 123.990 120.400 -0.497 0.000 2.265 104 K HA 0.452 4.742 4.320 -0.051 0.000 0.267 104 K C 0.043 176.393 176.600 -0.416 0.000 0.994 104 K CA -0.331 55.555 56.287 -0.669 0.000 0.860 104 K CB 1.647 33.185 32.500 -1.603 0.000 1.099 104 K HN 0.857 nan 8.250 nan 0.000 0.448 105 T N -1.574 112.847 114.554 -0.222 0.000 2.902 105 T HA 0.570 4.889 4.350 -0.051 0.000 0.283 105 T C -0.013 174.666 174.700 -0.035 0.000 1.009 105 T CA -0.797 61.235 62.100 -0.113 0.000 1.051 105 T CB 1.425 70.227 68.868 -0.109 0.000 0.999 105 T HN 0.150 nan 8.240 nan 0.000 0.474 106 V N 2.518 122.402 119.914 -0.051 0.000 2.525 106 V HA 0.539 4.629 4.120 -0.051 0.000 0.299 106 V C -0.133 175.764 176.094 -0.329 0.000 1.034 106 V CA -0.648 61.567 62.300 -0.142 0.000 0.863 106 V CB 1.979 33.747 31.823 -0.091 0.000 0.999 106 V HN 1.177 nan 8.190 nan 0.000 0.423 107 T N 5.244 119.567 114.554 -0.385 0.000 2.856 107 T HA 0.670 4.989 4.350 -0.051 0.000 0.283 107 T C -0.783 173.625 174.700 -0.487 0.000 1.008 107 T CA -0.171 61.727 62.100 -0.337 0.000 0.997 107 T CB 1.055 69.842 68.868 -0.135 0.000 0.992 107 T HN 0.309 nan 8.240 nan 0.000 0.454 108 F N 2.162 122.140 119.950 0.046 0.000 2.325 108 F HA 0.306 4.799 4.527 -0.057 0.000 0.369 108 F C 1.245 177.062 175.800 0.029 0.000 1.095 108 F CA -0.966 57.057 58.000 0.038 0.000 1.082 108 F CB 0.912 39.937 39.000 0.041 0.000 1.289 108 F HN 0.505 nan 8.300 nan 0.000 0.462 109 D N 0.800 121.288 120.400 0.146 0.000 2.116 109 D HA -0.156 4.453 4.640 -0.051 0.000 0.193 109 D C 0.660 177.020 176.300 0.101 0.000 0.998 109 D CA 1.407 55.463 54.000 0.093 0.000 0.836 109 D CB 0.004 40.841 40.800 0.062 0.000 0.951 109 D HN 0.260 nan 8.370 nan 0.000 0.449 110 S N 1.560 117.330 115.700 0.117 0.000 2.411 110 S HA 0.280 4.719 4.470 -0.051 0.000 0.294 110 S C -2.419 172.244 174.600 0.106 0.000 1.115 110 S CA -1.253 57.000 58.200 0.088 0.000 1.071 110 S CB 1.586 64.823 63.200 0.061 0.000 0.967 110 S HN -0.046 nan 8.310 nan 0.000 0.488 111 P HA 0.157 nan 4.420 nan 0.000 0.267 111 P C -0.403 176.878 177.300 -0.032 0.000 1.205 111 P CA -0.282 62.857 63.100 0.065 0.000 0.765 111 P CB 0.089 31.824 31.700 0.059 0.000 0.828 112 I N -0.791 119.691 120.570 -0.147 0.000 2.385 112 I HA 0.423 4.562 4.170 -0.051 0.000 0.294 112 I C -0.158 175.873 176.117 -0.144 0.000 0.988 112 I CA -0.643 60.522 61.300 -0.225 0.000 1.265 112 I CB 0.949 38.654 38.000 -0.491 0.000 1.388 112 I HN 0.066 nan 8.210 nan 0.000 0.480 113 D N 6.055 126.393 120.400 -0.102 0.000 2.348 113 D HA 0.510 5.120 4.640 -0.051 0.000 0.253 113 D C -0.269 175.986 176.300 -0.075 0.000 1.161 113 D CA 0.280 54.239 54.000 -0.067 0.000 0.876 113 D CB 1.703 42.476 40.800 -0.046 0.000 1.160 113 D HN 0.840 nan 8.370 nan 0.000 0.459 114 A N 2.362 125.148 122.820 -0.058 0.000 2.540 114 A HA 0.321 4.610 4.320 -0.051 0.000 0.297 114 A C 0.194 177.759 177.584 -0.030 0.000 1.056 114 A CA -0.691 51.317 52.037 -0.049 0.000 0.700 114 A CB 1.115 20.076 19.000 -0.065 0.000 1.280 114 A HN 0.443 nan 8.150 nan 0.000 0.398 115 E N 0.884 121.070 120.200 -0.023 0.000 2.415 115 E HA 0.198 4.517 4.350 -0.051 0.000 0.197 115 E C 0.334 176.923 176.600 -0.017 0.000 1.007 115 E CA 0.497 56.885 56.400 -0.019 0.000 0.890 115 E CB 0.772 30.462 29.700 -0.017 0.000 0.891 115 E HN 0.676 nan 8.360 nan 0.000 0.496 116 E N 0.553 120.744 120.200 -0.015 0.000 2.372 116 E HA 0.455 4.774 4.350 -0.051 0.000 0.279 116 E C -1.646 174.955 176.600 0.001 0.000 0.946 116 E CA -0.541 55.852 56.400 -0.011 0.000 0.769 116 E CB 1.712 31.404 29.700 -0.014 0.000 1.230 116 E HN -0.040 nan 8.360 nan 0.000 0.442 117 I N 2.482 123.058 120.570 0.009 0.000 2.608 117 I HA 0.429 4.568 4.170 -0.051 0.000 0.295 117 I C -0.658 175.482 176.117 0.037 0.000 1.049 117 I CA -0.818 60.505 61.300 0.039 0.000 1.063 117 I CB 2.138 40.173 38.000 0.059 0.000 1.248 117 I HN 0.241 nan 8.210 nan 0.000 0.424 118 K N 6.241 126.689 120.400 0.079 0.000 2.502 118 K HA 0.517 4.806 4.320 -0.051 0.000 0.254 118 K C -1.413 175.265 176.600 0.130 0.000 0.947 118 K CA -0.629 55.698 56.287 0.067 0.000 0.834 118 K CB 1.270 33.801 32.500 0.051 0.000 1.112 118 K HN 0.428 nan 8.250 nan 0.000 0.427 119 I N 3.863 124.489 120.570 0.093 0.000 2.304 119 I HA 0.189 4.328 4.170 -0.051 0.000 0.291 119 I C 0.064 176.279 176.117 0.162 0.000 1.018 119 I CA -0.432 60.964 61.300 0.159 0.000 1.260 119 I CB 0.962 39.069 38.000 0.179 0.000 1.390 119 I HN 0.496 nan 8.210 nan 0.000 0.475 120 T N 5.791 120.466 114.554 0.203 0.000 2.767 120 T HA 0.569 4.889 4.350 -0.051 0.000 0.284 120 T C 0.331 175.158 174.700 0.211 0.000 0.973 120 T CA -0.463 61.751 62.100 0.190 0.000 0.996 120 T CB 1.417 70.384 68.868 0.165 0.000 0.927 120 T HN 0.681 nan 8.240 nan 0.000 0.456 121 A N 4.008 126.971 122.820 0.238 0.000 2.294 121 A HA 0.509 4.799 4.320 -0.051 0.000 0.316 121 A C 1.075 178.746 177.584 0.145 0.000 1.359 121 A CA -0.545 51.625 52.037 0.222 0.000 0.956 121 A CB -0.398 18.765 19.000 0.272 0.000 1.155 121 A HN 0.967 nan 8.150 nan 0.000 0.544 122 I N 0.638 121.268 120.570 0.100 0.000 2.333 122 I HA -0.080 4.059 4.170 -0.051 0.000 0.246 122 I C 1.025 177.171 176.117 0.048 0.000 1.106 122 I CA 1.085 62.418 61.300 0.055 0.000 1.411 122 I CB 0.033 38.041 38.000 0.013 0.000 1.082 122 I HN 0.610 nan 8.210 nan 0.000 0.420 123 Q N -0.180 119.656 119.800 0.061 0.000 2.389 123 Q HA 0.641 4.950 4.340 -0.051 0.000 0.277 123 Q C -0.795 175.263 176.000 0.097 0.000 1.082 123 Q CA -0.638 55.199 55.803 0.056 0.000 0.810 123 Q CB 2.904 31.666 28.738 0.041 0.000 1.374 123 Q HN 0.267 nan 8.270 nan 0.000 0.422 124 G N -0.086 108.762 108.800 0.080 0.000 2.703 124 G HA2 0.419 4.349 3.960 -0.051 0.000 0.294 124 G HA3 0.419 4.349 3.960 -0.051 0.000 0.294 124 G C -1.386 173.561 174.900 0.078 0.000 1.451 124 G CA -0.604 44.565 45.100 0.116 0.000 0.869 124 G HN 0.466 nan 8.290 nan 0.000 0.516 125 V N 1.112 121.094 119.914 0.112 0.000 2.655 125 V HA 0.533 4.623 4.120 -0.051 0.000 0.300 125 V C 1.433 177.574 176.094 0.078 0.000 1.044 125 V CA 1.768 64.112 62.300 0.073 0.000 1.095 125 V CB 0.824 32.688 31.823 0.068 0.000 0.952 125 V HN 2.816 nan 8.190 nan 0.000 0.485 126 G N 3.424 112.241 108.800 0.029 0.000 2.184 126 G HA2 -0.054 3.876 3.960 -0.051 0.000 0.264 126 G HA3 -0.054 3.876 3.960 -0.051 0.000 0.264 126 G C 1.668 176.316 174.900 -0.421 0.000 0.975 126 G CA 0.712 45.814 45.100 0.003 0.000 0.642 126 G HN 2.749 nan 8.290 nan 0.000 0.536 127 G N -1.778 106.830 108.800 -0.319 0.000 2.137 127 G HA2 -0.096 3.834 3.960 -0.051 0.000 0.237 127 G HA3 -0.096 3.834 3.960 -0.051 0.000 0.237 127 G C 0.229 174.803 174.900 -0.543 0.000 1.002 127 G CA 0.646 45.501 45.100 -0.409 0.000 0.702 127 G HN 1.319 nan 8.290 nan 0.000 0.515 128 F N 0.031 119.957 119.950 -0.041 0.000 2.572 128 F HA 0.835 5.332 4.527 -0.049 0.000 0.342 128 F C 0.549 176.238 175.800 -0.185 0.000 1.064 128 F CA -0.529 57.401 58.000 -0.118 0.000 1.008 128 F CB 1.918 40.819 39.000 -0.164 0.000 1.303 128 F HN 0.362 nan 8.300 nan 0.000 0.492 129 A N 0.780 123.516 122.820 -0.140 0.000 2.374 129 A HA 0.736 5.025 4.320 -0.051 0.000 0.305 129 A C -1.102 176.072 177.584 -0.683 0.000 1.053 129 A CA -0.528 51.361 52.037 -0.245 0.000 0.726 129 A CB 1.161 20.111 19.000 -0.084 0.000 1.229 129 A HN 0.762 nan 8.150 nan 0.000 0.431 130 S N 1.240 116.704 115.700 -0.393 0.000 2.549 130 S HA 0.865 5.304 4.470 -0.051 0.000 0.280 130 S C -0.917 173.731 174.600 0.080 0.000 1.109 130 S CA -0.557 57.449 58.200 -0.324 0.000 0.905 130 S CB 1.276 64.301 63.200 -0.291 0.000 1.081 130 S HN 0.651 nan 8.310 nan 0.000 0.477 131 I N 1.723 122.437 120.570 0.240 0.000 2.548 131 I HA 0.466 4.606 4.170 -0.051 0.000 0.287 131 I C 0.722 176.982 176.117 0.239 0.000 1.103 131 I CA -0.916 60.553 61.300 0.282 0.000 1.049 131 I CB 2.079 40.315 38.000 0.394 0.000 1.232 131 I HN 0.897 nan 8.210 nan 0.000 0.429 132 A N 4.553 127.466 122.820 0.154 0.000 1.935 132 A HA 0.236 4.525 4.320 -0.051 0.000 0.214 132 A C 0.683 178.332 177.584 0.108 0.000 1.178 132 A CA 1.143 53.257 52.037 0.129 0.000 0.640 132 A CB 0.217 19.274 19.000 0.096 0.000 0.825 132 A HN 0.624 nan 8.150 nan 0.000 0.447 133 E N -1.430 118.820 120.200 0.084 0.000 2.343 133 E HA 0.558 4.878 4.350 -0.051 0.000 0.278 133 E C -1.949 174.681 176.600 0.050 0.000 0.910 133 E CA -0.357 56.080 56.400 0.061 0.000 0.757 133 E CB 1.908 31.633 29.700 0.041 0.000 1.218 133 E HN 0.235 nan 8.360 nan 0.000 0.435 134 L N 2.872 124.119 121.223 0.040 0.000 2.406 134 L HA 0.507 4.816 4.340 -0.051 0.000 0.272 134 L C -1.200 175.668 176.870 -0.003 0.000 0.980 134 L CA -0.384 54.473 54.840 0.029 0.000 0.831 134 L CB 1.069 43.149 42.059 0.034 0.000 1.253 134 L HN 0.310 nan 8.230 nan 0.000 0.406 135 N N 3.498 122.196 118.700 -0.004 0.000 2.272 135 N HA 0.647 5.357 4.740 -0.051 0.000 0.305 135 N C -1.554 173.857 175.510 -0.166 0.000 1.103 135 N CA -0.437 52.537 53.050 -0.127 0.000 0.791 135 N CB 2.918 41.329 38.487 -0.126 0.000 1.356 135 N HN 0.247 nan 8.380 nan 0.000 0.486 136 V N 2.168 121.865 119.914 -0.362 0.000 2.588 136 V HA 0.457 4.547 4.120 -0.051 0.000 0.304 136 V C -1.268 174.596 176.094 -0.383 0.000 1.042 136 V CA -0.704 61.480 62.300 -0.193 0.000 0.877 136 V CB 1.062 32.848 31.823 -0.061 0.000 0.996 136 V HN 0.534 nan 8.190 nan 0.000 0.425 137 Y N 1.791 122.126 120.300 0.057 0.000 2.429 137 Y HA 0.614 5.132 4.550 -0.053 0.000 0.342 137 Y C 0.554 176.487 175.900 0.056 0.000 1.004 137 Y CA -0.687 57.441 58.100 0.047 0.000 1.075 137 Y CB 1.794 40.277 38.460 0.039 0.000 1.214 137 Y HN 0.618 nan 8.280 nan 0.000 0.455 138 E N 0.000 120.303 120.200 0.172 0.000 2.725 138 E HA 0.000 4.319 4.350 -0.051 0.000 0.291 138 E CA 0.000 56.470 56.400 0.117 0.000 0.976 138 E CB 0.000 29.738 29.700 0.064 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440