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 1k0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQAYTDNLI GTGKVDKAVI YSRAGDAVWA TSGGLSLQPN EIGEIVQGFD DATA SEQUENCE NPAGLQSNGL HIQGQKFMLL RADDRSIYGR HDAEGVVCVR TKQTVIIAHY DATA SEQUENCE PPTVQAGEAT KIVEQLADYL IGVQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.348 174.600 -0.421 0.000 1.055 1 S CA 0.000 57.973 58.200 -0.378 0.000 1.107 1 S CB 0.000 62.970 63.200 -0.383 0.000 0.593 2 W N 1.294 122.579 121.300 -0.025 0.000 2.402 2 W HA 0.014 4.674 4.660 0.000 0.000 0.286 2 W C 2.538 179.124 176.519 0.111 0.000 1.221 2 W CA 1.201 58.648 57.345 0.170 0.000 1.257 2 W CB -0.110 29.513 29.460 0.271 0.000 1.120 2 W HN 0.562 nan 8.180 nan 0.000 0.551 3 Q N 1.167 121.096 119.800 0.216 0.000 2.170 3 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 3 Q C 2.170 178.201 176.000 0.051 0.000 0.976 3 Q CA 2.212 58.093 55.803 0.130 0.000 0.858 3 Q CB -0.692 28.090 28.738 0.074 0.000 0.907 3 Q HN 0.190 nan 8.270 nan 0.000 0.433 4 A N -0.878 121.896 122.820 -0.077 0.000 1.972 4 A HA -0.166 4.154 4.320 0.000 0.000 0.219 4 A C 1.661 179.197 177.584 -0.081 0.000 1.169 4 A CA 1.349 53.300 52.037 -0.144 0.000 0.635 4 A CB -0.798 18.025 19.000 -0.295 0.000 0.810 4 A HN 0.487 nan 8.150 nan 0.000 0.446 5 Y N 1.069 121.409 120.300 0.067 0.000 2.163 5 Y HA -0.187 4.364 4.550 0.000 0.000 0.288 5 Y C 3.170 179.127 175.900 0.094 0.000 1.136 5 Y CA 1.710 59.866 58.100 0.092 0.000 1.147 5 Y CB -1.251 37.315 38.460 0.175 0.000 0.987 5 Y HN 0.499 nan 8.280 nan 0.000 0.509 6 T N -2.727 111.990 114.554 0.272 0.000 2.867 6 T HA -0.140 4.210 4.350 0.000 0.000 0.268 6 T C 1.446 176.218 174.700 0.120 0.000 1.057 6 T CA 1.525 63.732 62.100 0.178 0.000 1.136 6 T CB -0.372 68.586 68.868 0.150 0.000 0.874 6 T HN 0.142 nan 8.240 nan 0.000 0.466 7 D N 1.628 122.085 120.400 0.094 0.000 2.117 7 D HA -0.043 4.597 4.640 0.000 0.000 0.198 7 D C 2.180 178.514 176.300 0.057 0.000 0.982 7 D CA 0.778 54.813 54.000 0.058 0.000 0.828 7 D CB -0.483 40.335 40.800 0.029 0.000 0.967 7 D HN 0.297 nan 8.370 nan 0.000 0.464 8 N N 0.576 119.316 118.700 0.067 0.000 2.069 8 N HA -0.097 4.643 4.740 0.000 0.000 0.191 8 N C 2.082 177.636 175.510 0.073 0.000 1.031 8 N CA 0.492 53.580 53.050 0.064 0.000 0.852 8 N CB -0.482 38.059 38.487 0.090 0.000 1.018 8 N HN 0.238 nan 8.380 nan 0.000 0.423 9 L N 0.999 122.281 121.223 0.099 0.000 1.970 9 L HA -0.139 4.201 4.340 0.000 0.000 0.212 9 L C 2.287 179.201 176.870 0.072 0.000 1.071 9 L CA 1.239 56.131 54.840 0.088 0.000 0.751 9 L CB -0.688 41.434 42.059 0.105 0.000 0.889 9 L HN 0.220 nan 8.230 nan 0.000 0.432 10 I N -2.591 118.024 120.570 0.075 0.000 2.614 10 I HA -0.037 4.133 4.170 0.000 0.000 0.258 10 I C 2.251 178.400 176.117 0.053 0.000 1.189 10 I CA 1.325 62.666 61.300 0.068 0.000 1.462 10 I CB -0.904 37.137 38.000 0.069 0.000 1.092 10 I HN 0.120 nan 8.210 nan 0.000 0.442 11 G N 1.509 110.337 108.800 0.046 0.000 2.471 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 11 G C 1.701 176.619 174.900 0.029 0.000 1.125 11 G CA 1.248 46.368 45.100 0.033 0.000 0.775 11 G HN 0.579 nan 8.290 nan 0.000 0.548 12 T N -2.822 111.751 114.554 0.032 0.000 3.023 12 T HA 0.307 4.657 4.350 0.000 0.000 0.266 12 T C 2.127 176.842 174.700 0.025 0.000 1.093 12 T CA 1.064 63.179 62.100 0.025 0.000 1.129 12 T CB -0.107 68.775 68.868 0.024 0.000 0.899 12 T HN 1.283 nan 8.240 nan 0.000 0.491 13 G N 1.506 110.327 108.800 0.035 0.000 2.199 13 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 13 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 13 G C 0.888 175.813 174.900 0.041 0.000 0.982 13 G CA 0.505 45.627 45.100 0.038 0.000 0.632 13 G HN 0.577 nan 8.290 nan 0.000 0.529 14 K N -0.589 119.831 120.400 0.033 0.000 2.365 14 K HA 0.412 4.732 4.320 0.000 0.000 0.197 14 K C 0.478 177.113 176.600 0.059 0.000 1.042 14 K CA 0.834 57.134 56.287 0.022 0.000 0.987 14 K CB 0.773 33.268 32.500 -0.009 0.000 0.779 14 K HN 0.297 nan 8.250 nan 0.000 0.484 15 V N 2.086 122.047 119.914 0.079 0.000 2.760 15 V HA 0.034 4.154 4.120 0.000 0.000 0.309 15 V C -0.360 175.804 176.094 0.117 0.000 1.077 15 V CA -0.699 61.668 62.300 0.113 0.000 0.910 15 V CB 1.940 33.825 31.823 0.103 0.000 1.008 15 V HN 0.217 nan 8.190 nan 0.000 0.424 16 D N 2.022 122.516 120.400 0.156 0.000 2.417 16 D HA 0.125 4.765 4.640 0.000 0.000 0.207 16 D C 0.159 176.537 176.300 0.130 0.000 1.075 16 D CA 0.056 54.142 54.000 0.142 0.000 0.851 16 D CB 0.820 41.719 40.800 0.165 0.000 0.976 16 D HN 0.508 nan 8.370 nan 0.000 0.505 17 K N 0.002 120.493 120.400 0.151 0.000 2.535 17 K HA 0.727 5.047 4.320 0.000 0.000 0.251 17 K C -1.568 175.099 176.600 0.112 0.000 0.942 17 K CA -0.701 55.651 56.287 0.108 0.000 0.798 17 K CB 2.962 35.506 32.500 0.073 0.000 1.267 17 K HN 0.079 nan 8.250 nan 0.000 0.434 18 A N 1.880 124.753 122.820 0.089 0.000 2.520 18 A HA 0.777 5.097 4.320 0.000 0.000 0.298 18 A C -1.433 176.194 177.584 0.071 0.000 1.051 18 A CA -0.680 51.412 52.037 0.091 0.000 0.690 18 A CB 1.575 20.638 19.000 0.104 0.000 1.281 18 A HN 0.316 nan 8.150 nan 0.000 0.402 19 V N 2.335 122.288 119.914 0.065 0.000 2.841 19 V HA 0.531 4.651 4.120 0.000 0.000 0.310 19 V C -0.754 175.339 176.094 -0.001 0.000 1.090 19 V CA -0.322 61.980 62.300 0.004 0.000 0.930 19 V CB 2.044 33.851 31.823 -0.027 0.000 1.014 19 V HN 0.780 nan 8.190 nan 0.000 0.425 20 I N 3.707 124.226 120.570 -0.085 0.000 2.389 20 I HA 0.497 4.667 4.170 0.000 0.000 0.288 20 I C -1.186 174.700 176.117 -0.386 0.000 0.999 20 I CA -0.438 60.785 61.300 -0.129 0.000 1.129 20 I CB 1.468 39.464 38.000 -0.005 0.000 1.288 20 I HN 0.521 nan 8.210 nan 0.000 0.444 21 Y N 3.238 123.286 120.300 -0.419 0.000 2.567 21 Y HA 0.363 4.914 4.550 0.000 0.000 0.333 21 Y C 0.836 176.132 175.900 -1.008 0.000 1.106 21 Y CA -0.450 57.310 58.100 -0.566 0.000 1.157 21 Y CB 1.911 40.190 38.460 -0.302 0.000 1.277 21 Y HN 0.568 nan 8.280 nan 0.000 0.490 22 S N 0.880 116.062 115.700 -0.863 0.000 2.593 22 S HA 0.182 4.652 4.470 0.000 0.000 0.269 22 S C 1.261 175.606 174.600 -0.426 0.000 1.334 22 S CA -0.655 56.986 58.200 -0.932 0.000 1.015 22 S CB 1.068 64.086 63.200 -0.303 0.000 0.912 22 S HN 0.856 nan 8.310 nan 0.000 0.541 23 R N 1.008 121.309 120.500 -0.332 0.000 2.133 23 R HA -0.202 4.138 4.340 0.000 0.000 0.247 23 R C 2.138 178.360 176.300 -0.131 0.000 1.151 23 R CA 1.719 57.696 56.100 -0.205 0.000 0.971 23 R CB -0.956 29.259 30.300 -0.142 0.000 0.866 23 R HN 0.874 nan 8.270 nan 0.000 0.447 24 A N -0.730 122.034 122.820 -0.093 0.000 2.119 24 A HA 0.156 4.476 4.320 0.000 0.000 0.216 24 A C 1.422 178.963 177.584 -0.073 0.000 1.152 24 A CA 0.922 52.925 52.037 -0.055 0.000 0.708 24 A CB -0.163 18.826 19.000 -0.019 0.000 0.805 24 A HN 0.580 nan 8.150 nan 0.000 0.460 25 G N 0.390 109.129 108.800 -0.101 0.000 2.147 25 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 25 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 25 G C 0.128 175.006 174.900 -0.036 0.000 1.005 25 G CA 0.872 45.878 45.100 -0.157 0.000 0.713 25 G HN 0.835 nan 8.290 nan 0.000 0.515 26 D N -0.699 119.722 120.400 0.035 0.000 2.349 26 D HA 0.586 5.226 4.640 0.000 0.000 0.214 26 D C 0.869 177.251 176.300 0.136 0.000 1.063 26 D CA 0.717 54.761 54.000 0.074 0.000 0.847 26 D CB 0.459 41.293 40.800 0.057 0.000 0.933 26 D HN 1.347 nan 8.370 nan 0.000 0.513 27 A N -0.314 122.616 122.820 0.183 0.000 2.577 27 A HA 0.538 4.858 4.320 0.000 0.000 0.297 27 A C -1.496 176.123 177.584 0.058 0.000 1.060 27 A CA -0.842 51.306 52.037 0.185 0.000 0.697 27 A CB 1.473 20.644 19.000 0.285 0.000 1.281 27 A HN 0.022 nan 8.150 nan 0.000 0.402 28 V N 2.402 122.299 119.914 -0.028 0.000 2.383 28 V HA 0.213 4.333 4.120 0.000 0.000 0.275 28 V C 0.161 176.304 176.094 0.083 0.000 1.036 28 V CA -0.064 62.062 62.300 -0.291 0.000 0.889 28 V CB 0.768 32.386 31.823 -0.341 0.000 0.985 28 V HN 1.005 nan 8.190 nan 0.000 0.459 29 W N 3.155 124.303 121.300 -0.254 0.000 2.872 29 W HA 0.617 5.277 4.660 0.000 0.000 0.266 29 W C 0.717 177.211 176.519 -0.042 0.000 1.276 29 W CA 0.056 57.288 57.345 -0.188 0.000 1.471 29 W CB -0.077 29.099 29.460 -0.473 0.000 1.071 29 W HN 0.636 nan 8.180 nan 0.000 0.619 30 A N -0.452 122.451 122.820 0.138 0.000 2.594 30 A HA 0.672 4.992 4.320 0.000 0.000 0.296 30 A C -0.962 176.640 177.584 0.030 0.000 1.056 30 A CA -0.337 51.780 52.037 0.134 0.000 0.693 30 A CB 0.780 19.940 19.000 0.266 0.000 1.278 30 A HN -0.164 nan 8.150 nan 0.000 0.408 31 T N 1.170 115.746 114.554 0.037 0.000 2.993 31 T HA 0.748 5.098 4.350 0.000 0.000 0.312 31 T C -0.712 174.011 174.700 0.040 0.000 1.115 31 T CA -0.415 61.693 62.100 0.014 0.000 1.027 31 T CB 1.738 70.595 68.868 -0.018 0.000 1.116 31 T HN 0.843 nan 8.240 nan 0.000 0.464 32 S N 0.261 115.990 115.700 0.047 0.000 2.546 32 S HA 0.729 5.199 4.470 0.000 0.000 0.274 32 S C 0.972 175.601 174.600 0.049 0.000 1.121 32 S CA 0.046 58.276 58.200 0.050 0.000 0.887 32 S CB 1.755 64.994 63.200 0.064 0.000 1.094 32 S HN 1.452 nan 8.310 nan 0.000 0.474 33 G N 0.742 109.568 108.800 0.043 0.000 2.225 33 G HA2 -0.018 3.942 3.960 0.000 0.000 0.254 33 G HA3 -0.018 3.942 3.960 0.000 0.000 0.254 33 G C 0.957 175.875 174.900 0.030 0.000 0.988 33 G CA 0.487 45.613 45.100 0.043 0.000 0.625 33 G HN 2.187 nan 8.290 nan 0.000 0.527 34 G N -1.413 107.401 108.800 0.024 0.000 2.142 34 G HA2 0.073 4.033 3.960 0.000 0.000 0.225 34 G HA3 0.073 4.033 3.960 0.000 0.000 0.225 34 G C 0.309 175.214 174.900 0.009 0.000 1.015 34 G CA 0.462 45.572 45.100 0.015 0.000 0.716 34 G HN 1.863 nan 8.290 nan 0.000 0.508 35 L N 2.116 123.347 121.223 0.013 0.000 2.410 35 L HA 0.663 5.003 4.340 0.000 0.000 0.273 35 L C 0.585 177.468 176.870 0.022 0.000 1.144 35 L CA 0.332 55.178 54.840 0.010 0.000 0.863 35 L CB 1.014 43.088 42.059 0.026 0.000 1.140 35 L HN 0.800 nan 8.230 nan 0.000 0.463 36 S N 5.621 121.335 115.700 0.023 0.000 2.789 36 S HA 0.572 5.042 4.470 0.000 0.000 0.286 36 S C -0.452 174.176 174.600 0.048 0.000 1.153 36 S CA -0.928 57.296 58.200 0.039 0.000 1.084 36 S CB 0.385 63.601 63.200 0.026 0.000 1.036 36 S HN 0.583 nan 8.310 nan 0.000 0.484 37 L N 2.554 123.825 121.223 0.080 0.000 2.466 37 L HA 0.337 4.677 4.340 0.000 0.000 0.257 37 L C 0.820 177.717 176.870 0.045 0.000 1.189 37 L CA -0.808 54.070 54.840 0.064 0.000 0.813 37 L CB 0.371 42.475 42.059 0.076 0.000 1.118 37 L HN 0.587 nan 8.230 nan 0.000 0.471 38 Q N 1.923 121.740 119.800 0.028 0.000 2.312 38 Q HA 0.148 4.488 4.340 0.000 0.000 0.236 38 Q C -1.416 174.586 176.000 0.004 0.000 0.965 38 Q CA -1.677 54.135 55.803 0.015 0.000 0.894 38 Q CB 0.554 29.296 28.738 0.008 0.000 1.225 38 Q HN 0.370 nan 8.270 nan 0.000 0.478 39 P HA -0.262 nan 4.420 nan 0.000 0.222 39 P C 0.064 177.350 177.300 -0.023 0.000 1.157 39 P CA 1.851 64.947 63.100 -0.006 0.000 0.905 39 P CB 0.243 31.937 31.700 -0.009 0.000 0.792 40 N N -1.454 117.224 118.700 -0.037 0.000 2.203 40 N HA 0.054 4.794 4.740 0.000 0.000 0.207 40 N C 1.456 176.929 175.510 -0.063 0.000 1.130 40 N CA -0.228 52.790 53.050 -0.052 0.000 0.861 40 N CB 0.249 38.702 38.487 -0.057 0.000 1.005 40 N HN 0.291 nan 8.380 nan 0.000 0.507 41 E N 1.014 121.182 120.200 -0.053 0.000 2.072 41 E HA -0.149 4.201 4.350 0.000 0.000 0.191 41 E C 1.659 178.198 176.600 -0.101 0.000 0.985 41 E CA 0.807 57.177 56.400 -0.050 0.000 0.801 41 E CB 0.087 29.779 29.700 -0.012 0.000 0.750 41 E HN 0.242 nan 8.360 nan 0.000 0.452 42 I N 1.295 121.769 120.570 -0.160 0.000 2.361 42 I HA -0.128 4.042 4.170 0.000 0.000 0.251 42 I C 2.090 178.076 176.117 -0.219 0.000 1.133 42 I CA 1.413 62.536 61.300 -0.296 0.000 1.413 42 I CB -0.524 37.139 38.000 -0.562 0.000 1.073 42 I HN 0.047 nan 8.210 nan 0.000 0.424 43 G N -0.246 108.465 108.800 -0.149 0.000 2.402 43 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 43 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 43 G C 1.524 176.370 174.900 -0.090 0.000 1.162 43 G CA 0.496 45.533 45.100 -0.106 0.000 0.777 43 G HN 0.363 nan 8.290 nan 0.000 0.539 44 E N 0.551 120.698 120.200 -0.088 0.000 2.077 44 E HA -0.075 4.276 4.350 0.000 0.000 0.193 44 E C 2.596 179.124 176.600 -0.121 0.000 0.989 44 E CA 0.528 56.879 56.400 -0.081 0.000 0.800 44 E CB -0.241 29.427 29.700 -0.053 0.000 0.746 44 E HN 0.522 nan 8.360 nan 0.000 0.452 45 I N 0.447 120.927 120.570 -0.151 0.000 2.142 45 I HA -0.242 3.928 4.170 0.000 0.000 0.240 45 I C 2.462 178.440 176.117 -0.233 0.000 1.078 45 I CA 0.751 61.904 61.300 -0.245 0.000 1.343 45 I CB -0.382 37.495 38.000 -0.206 0.000 1.046 45 I HN -0.070 nan 8.210 nan 0.000 0.405 46 V N 0.585 120.462 119.914 -0.062 0.000 2.282 46 V HA -0.364 3.756 4.120 0.000 0.000 0.249 46 V C 2.497 178.648 176.094 0.095 0.000 1.057 46 V CA 2.274 64.636 62.300 0.104 0.000 1.032 46 V CB -0.776 31.047 31.823 -0.000 0.000 0.645 46 V HN 0.535 nan 8.190 nan 0.000 0.447 47 Q N -0.082 119.713 119.800 -0.009 0.000 2.119 47 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 47 Q C 2.261 178.244 176.000 -0.029 0.000 0.972 47 Q CA 1.710 57.507 55.803 -0.010 0.000 0.847 47 Q CB -0.451 28.268 28.738 -0.032 0.000 0.903 47 Q HN 0.667 nan 8.270 nan 0.000 0.433 48 G N 0.023 108.753 108.800 -0.118 0.000 2.450 48 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 48 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 48 G C 0.948 175.751 174.900 -0.162 0.000 1.130 48 G CA 0.709 45.700 45.100 -0.182 0.000 0.760 48 G HN 0.342 nan 8.290 nan 0.000 0.557 49 F N 1.452 121.371 119.950 -0.052 0.000 2.161 49 F HA -0.017 4.510 4.527 0.000 0.000 0.300 49 F C 2.376 178.148 175.800 -0.046 0.000 1.089 49 F CA 1.486 59.453 58.000 -0.054 0.000 1.282 49 F CB -0.039 38.926 39.000 -0.057 0.000 1.010 49 F HN 0.137 nan 8.300 nan 0.000 0.485 50 D N -1.250 119.236 120.400 0.143 0.000 2.305 50 D HA -0.034 4.606 4.640 0.000 0.000 0.206 50 D C 0.270 176.587 176.300 0.029 0.000 0.974 50 D CA 0.725 54.766 54.000 0.069 0.000 0.871 50 D CB -0.181 40.649 40.800 0.049 0.000 0.947 50 D HN 0.205 nan 8.370 nan 0.000 0.516 51 N N 0.546 119.253 118.700 0.011 0.000 2.707 51 N HA 0.099 4.839 4.740 0.000 0.000 0.249 51 N C -2.077 173.415 175.510 -0.029 0.000 1.299 51 N CA -1.335 51.710 53.050 -0.008 0.000 0.769 51 N CB 1.705 40.187 38.487 -0.010 0.000 1.236 51 N HN -0.283 nan 8.380 nan 0.000 0.524 52 P HA -0.159 nan 4.420 nan 0.000 0.216 52 P C 1.135 178.410 177.300 -0.040 0.000 1.150 52 P CA 1.024 64.092 63.100 -0.053 0.000 0.837 52 P CB 0.234 31.906 31.700 -0.047 0.000 0.786 53 A N 0.645 123.449 122.820 -0.026 0.000 1.958 53 A HA -0.173 4.147 4.320 0.000 0.000 0.221 53 A C 2.623 180.196 177.584 -0.019 0.000 1.178 53 A CA 2.369 54.395 52.037 -0.019 0.000 0.642 53 A CB -2.001 16.991 19.000 -0.013 0.000 0.816 53 A HN 0.316 nan 8.150 nan 0.000 0.453 54 G N -0.272 108.514 108.800 -0.024 0.000 2.491 54 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 54 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 54 G C 1.585 176.471 174.900 -0.022 0.000 1.180 54 G CA 1.120 46.206 45.100 -0.023 0.000 0.774 54 G HN 0.444 nan 8.290 nan 0.000 0.562 55 L N -0.410 120.792 121.223 -0.036 0.000 1.970 55 L HA -0.163 4.177 4.340 0.000 0.000 0.212 55 L C 3.223 180.088 176.870 -0.008 0.000 1.071 55 L CA 1.378 56.200 54.840 -0.030 0.000 0.751 55 L CB -0.520 41.498 42.059 -0.069 0.000 0.889 55 L HN 0.215 nan 8.230 nan 0.000 0.432 56 Q N 0.049 119.839 119.800 -0.016 0.000 2.165 56 Q HA -0.278 4.062 4.340 0.000 0.000 0.215 56 Q C 2.146 178.149 176.000 0.006 0.000 1.010 56 Q CA 2.307 58.107 55.803 -0.006 0.000 0.896 56 Q CB -0.609 28.123 28.738 -0.009 0.000 0.956 56 Q HN 0.734 nan 8.270 nan 0.000 0.413 57 S N 2.093 117.797 115.700 0.008 0.000 2.404 57 S HA -0.166 4.304 4.470 0.000 0.000 0.191 57 S C 1.528 176.149 174.600 0.035 0.000 1.254 57 S CA 1.049 59.258 58.200 0.015 0.000 1.821 57 S CB -1.042 62.163 63.200 0.008 0.000 0.822 57 S HN 0.555 nan 8.310 nan 0.000 0.370 58 N N 3.214 121.941 118.700 0.045 0.000 2.133 58 N HA -0.005 4.735 4.740 0.000 0.000 0.193 58 N C 1.092 176.721 175.510 0.199 0.000 1.012 58 N CA 1.627 54.731 53.050 0.091 0.000 0.871 58 N CB -1.638 36.881 38.487 0.053 0.000 1.011 58 N HN 1.277 nan 8.380 nan 0.000 0.435 59 G N -0.223 108.663 108.800 0.143 0.000 2.541 59 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 59 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 59 G C -1.460 173.506 174.900 0.112 0.000 1.286 59 G CA -0.232 44.917 45.100 0.082 0.000 0.894 59 G HN 0.423 nan 8.290 nan 0.000 0.575 60 L N 0.999 122.202 121.223 -0.034 0.000 2.264 60 L HA 0.727 5.067 4.340 0.000 0.000 0.289 60 L C -0.392 176.440 176.870 -0.064 0.000 1.044 60 L CA -0.934 53.917 54.840 0.019 0.000 0.807 60 L CB 0.670 42.725 42.059 -0.007 0.000 1.192 60 L HN 0.701 nan 8.230 nan 0.000 0.425 61 H N 5.404 124.506 119.070 0.053 0.000 2.529 61 H HA 0.578 5.134 4.556 0.000 0.000 0.348 61 H C -0.717 174.648 175.328 0.063 0.000 1.079 61 H CA -0.572 55.533 56.048 0.094 0.000 1.198 61 H CB 1.784 31.568 29.762 0.036 0.000 1.521 61 H HN 0.327 nan 8.280 nan 0.000 0.514 62 I N 2.528 123.230 120.570 0.221 0.000 2.466 62 I HA 0.146 4.316 4.170 0.000 0.000 0.289 62 I C 0.309 176.510 176.117 0.140 0.000 1.026 62 I CA -0.677 60.684 61.300 0.102 0.000 1.078 62 I CB 1.727 39.680 38.000 -0.078 0.000 1.249 62 I HN 0.816 nan 8.210 nan 0.000 0.429 63 Q N 4.050 123.894 119.800 0.073 0.000 2.437 63 Q HA -0.305 4.035 4.340 0.000 0.000 0.274 63 Q C 1.177 177.213 176.000 0.061 0.000 1.165 63 Q CA 0.925 56.758 55.803 0.050 0.000 0.925 63 Q CB -1.175 27.573 28.738 0.017 0.000 1.327 63 Q HN 1.248 nan 8.270 nan 0.000 0.505 64 G N -0.621 108.231 108.800 0.088 0.000 2.454 64 G HA2 -0.393 3.567 3.960 0.000 0.000 0.225 64 G HA3 -0.393 3.567 3.960 0.000 0.000 0.225 64 G C 0.093 175.049 174.900 0.094 0.000 1.138 64 G CA 0.365 45.514 45.100 0.081 0.000 0.667 64 G HN 0.432 nan 8.290 nan 0.000 0.512 65 Q N 1.886 121.721 119.800 0.057 0.000 2.337 65 Q HA 0.530 4.870 4.340 0.000 0.000 0.270 65 Q C 0.390 176.327 176.000 -0.104 0.000 1.002 65 Q CA 0.386 56.131 55.803 -0.096 0.000 0.888 65 Q CB 0.624 29.247 28.738 -0.192 0.000 1.222 65 Q HN 0.591 nan 8.270 nan 0.000 0.400 66 K N 3.160 123.350 120.400 -0.349 0.000 2.144 66 K HA 0.384 4.704 4.320 0.000 0.000 0.270 66 K C -1.311 174.989 176.600 -0.499 0.000 1.005 66 K CA -0.421 55.588 56.287 -0.465 0.000 0.932 66 K CB 0.523 32.730 32.500 -0.487 0.000 1.021 66 K HN 0.541 nan 8.250 nan 0.000 0.462 67 F N 2.988 122.761 119.950 -0.294 0.000 2.540 67 F HA 0.324 4.851 4.527 0.000 0.000 0.317 67 F C 0.368 176.106 175.800 -0.103 0.000 1.104 67 F CA -0.954 56.961 58.000 -0.143 0.000 0.913 67 F CB 1.843 40.793 39.000 -0.084 0.000 1.170 67 F HN 0.431 nan 8.300 nan 0.000 0.450 68 M N 3.953 123.620 119.600 0.112 0.000 2.249 68 M HA 0.203 4.683 4.480 0.000 0.000 0.340 68 M C -0.885 175.474 176.300 0.098 0.000 1.166 68 M CA -0.513 54.831 55.300 0.074 0.000 1.115 68 M CB 0.681 33.326 32.600 0.074 0.000 1.606 68 M HN 0.632 nan 8.290 nan 0.000 0.448 69 L N 7.189 128.446 121.223 0.055 0.000 2.356 69 L HA 0.098 4.438 4.340 0.000 0.000 0.282 69 L C 0.465 177.368 176.870 0.056 0.000 1.132 69 L CA 0.089 54.956 54.840 0.045 0.000 0.923 69 L CB 0.338 42.402 42.059 0.007 0.000 1.278 69 L HN 0.840 nan 8.230 nan 0.000 0.436 70 L N 3.966 125.248 121.223 0.098 0.000 2.179 70 L HA 0.138 4.478 4.340 0.000 0.000 0.208 70 L C 0.684 177.604 176.870 0.083 0.000 1.096 70 L CA 1.080 55.988 54.840 0.113 0.000 0.779 70 L CB -0.239 41.929 42.059 0.182 0.000 0.922 70 L HN 0.808 nan 8.230 nan 0.000 0.443 71 R N -0.620 119.906 120.500 0.044 0.000 2.643 71 R HA 0.569 4.909 4.340 0.000 0.000 0.269 71 R C -1.991 174.221 176.300 -0.147 0.000 1.037 71 R CA -0.033 56.019 56.100 -0.080 0.000 0.894 71 R CB 1.817 31.988 30.300 -0.215 0.000 1.238 71 R HN -0.010 nan 8.270 nan 0.000 0.459 72 A N 3.036 125.771 122.820 -0.141 0.000 2.513 72 A HA 0.450 4.770 4.320 0.000 0.000 0.285 72 A C -1.894 175.642 177.584 -0.079 0.000 1.047 72 A CA -0.625 51.333 52.037 -0.131 0.000 0.864 72 A CB 1.020 19.950 19.000 -0.116 0.000 1.373 72 A HN 0.880 nan 8.150 nan 0.000 0.403 73 D N 0.577 120.953 120.400 -0.040 0.000 2.798 73 D HA 0.406 5.046 4.640 0.000 0.000 0.308 73 D C 0.595 176.960 176.300 0.108 0.000 1.187 73 D CA 0.124 54.129 54.000 0.009 0.000 1.033 73 D CB 0.269 41.055 40.800 -0.022 0.000 1.445 73 D HN 0.240 nan 8.370 nan 0.000 0.550 74 D N -0.441 120.003 120.400 0.073 0.000 2.228 74 D HA -0.244 4.396 4.640 0.000 0.000 0.203 74 D C 1.364 177.690 176.300 0.043 0.000 0.988 74 D CA 1.471 55.517 54.000 0.076 0.000 0.864 74 D CB 0.133 40.941 40.800 0.012 0.000 0.928 74 D HN 0.554 nan 8.370 nan 0.000 0.469 75 R N -0.616 119.910 120.500 0.043 0.000 2.435 75 R HA 0.288 4.628 4.340 0.000 0.000 0.221 75 R C 0.098 176.455 176.300 0.095 0.000 0.885 75 R CA -0.196 55.868 56.100 -0.058 0.000 1.018 75 R CB 0.608 30.871 30.300 -0.062 0.000 1.259 75 R HN -0.078 nan 8.270 nan 0.000 0.597 76 S N 0.342 116.138 115.700 0.159 0.000 2.526 76 S HA 0.603 5.073 4.470 0.000 0.000 0.293 76 S C -0.919 173.654 174.600 -0.045 0.000 1.092 76 S CA -0.661 57.593 58.200 0.090 0.000 0.980 76 S CB 1.898 64.971 63.200 -0.213 0.000 1.048 76 S HN 0.198 nan 8.310 nan 0.000 0.483 77 I N 3.241 123.786 120.570 -0.041 0.000 2.500 77 I HA 0.324 4.494 4.170 0.000 0.000 0.286 77 I C -1.676 174.491 176.117 0.084 0.000 1.063 77 I CA -0.618 60.590 61.300 -0.153 0.000 1.062 77 I CB 1.325 39.115 38.000 -0.351 0.000 1.223 77 I HN 0.523 nan 8.210 nan 0.000 0.435 78 Y N 4.030 124.326 120.300 -0.007 0.000 2.331 78 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 78 Y C 0.709 176.616 175.900 0.012 0.000 0.992 78 Y CA -1.595 56.517 58.100 0.020 0.000 1.121 78 Y CB 1.861 40.353 38.460 0.053 0.000 1.184 78 Y HN 0.515 nan 8.280 nan 0.000 0.469 79 G N 2.660 111.549 108.800 0.148 0.000 2.400 79 G HA2 0.683 4.643 3.960 0.000 0.000 0.333 79 G HA3 0.683 4.643 3.960 0.000 0.000 0.333 79 G C -1.079 173.959 174.900 0.231 0.000 1.143 79 G CA -0.717 44.448 45.100 0.109 0.000 0.914 79 G HN 0.422 nan 8.290 nan 0.000 0.480 80 R N -0.438 120.271 120.500 0.350 0.000 2.564 80 R HA 0.436 4.776 4.340 0.000 0.000 0.284 80 R C -1.299 175.174 176.300 0.289 0.000 1.031 80 R CA -0.785 55.503 56.100 0.314 0.000 0.904 80 R CB 1.272 31.691 30.300 0.198 0.000 1.199 80 R HN 0.728 nan 8.270 nan 0.000 0.443 81 H N 3.901 123.008 119.070 0.062 0.000 2.651 81 H HA 0.212 4.768 4.556 0.000 0.000 0.252 81 H C -0.671 174.620 175.328 -0.061 0.000 1.365 81 H CA -0.372 55.591 56.048 -0.141 0.000 1.539 81 H CB 0.289 29.768 29.762 -0.473 0.000 1.621 81 H HN 0.693 nan 8.280 nan 0.000 0.526 82 D N 1.698 122.020 120.400 -0.130 0.000 3.685 82 D HA -0.290 4.350 4.640 0.000 0.000 0.152 82 D C 1.394 177.670 176.300 -0.041 0.000 0.966 82 D CA 1.912 55.829 54.000 -0.139 0.000 1.085 82 D CB -1.077 39.551 40.800 -0.285 0.000 0.521 82 D HN 0.552 nan 8.370 nan 0.000 0.543 83 A N 1.262 124.051 122.820 -0.051 0.000 2.168 83 A HA 0.084 4.404 4.320 0.000 0.000 0.215 83 A C 0.935 178.599 177.584 0.132 0.000 1.152 83 A CA 2.018 54.081 52.037 0.044 0.000 0.716 83 A CB -0.472 18.539 19.000 0.019 0.000 0.794 83 A HN 0.454 nan 8.150 nan 0.000 0.465 84 E N -1.703 118.510 120.200 0.021 0.000 2.243 84 E HA 0.670 5.020 4.350 0.000 0.000 0.260 84 E C 0.132 176.538 176.600 -0.323 0.000 0.985 84 E CA -0.502 55.810 56.400 -0.147 0.000 0.858 84 E CB 1.526 31.193 29.700 -0.054 0.000 1.210 84 E HN 0.188 nan 8.360 nan 0.000 0.411 85 G N -0.532 107.596 108.800 -1.121 0.000 2.489 85 G HA2 0.445 4.405 3.960 0.000 0.000 0.305 85 G HA3 0.445 4.405 3.960 0.000 0.000 0.305 85 G C -1.740 172.693 174.900 -0.778 0.000 1.311 85 G CA -0.133 44.565 45.100 -0.670 0.000 0.813 85 G HN 0.705 nan 8.290 nan 0.000 0.480 86 V N -0.805 118.876 119.914 -0.389 0.000 2.888 86 V HA 0.752 4.872 4.120 0.000 0.000 0.309 86 V C -1.306 174.767 176.094 -0.035 0.000 1.114 86 V CA -0.622 61.507 62.300 -0.284 0.000 0.940 86 V CB 2.018 33.512 31.823 -0.549 0.000 1.021 86 V HN 0.919 nan 8.190 nan 0.000 0.426 87 V N 5.227 125.168 119.914 0.046 0.000 2.444 87 V HA 0.515 4.635 4.120 0.000 0.000 0.294 87 V C -0.411 175.781 176.094 0.163 0.000 1.022 87 V CA -0.459 61.927 62.300 0.143 0.000 0.850 87 V CB 1.400 33.275 31.823 0.088 0.000 0.992 87 V HN 0.995 nan 8.190 nan 0.000 0.426 88 C N 5.251 124.688 119.300 0.228 0.000 2.340 88 C HA 0.819 5.279 4.460 0.000 0.000 0.323 88 C C 0.058 175.276 174.990 0.380 0.000 1.260 88 C CA -0.738 58.426 59.018 0.243 0.000 1.464 88 C CB 0.865 28.684 27.740 0.130 0.000 2.156 88 C HN 0.654 nan 8.230 nan 0.000 0.476 89 V N 3.409 123.500 119.914 0.295 0.000 2.735 89 V HA 0.616 4.736 4.120 0.000 0.000 0.310 89 V C -0.222 175.824 176.094 -0.079 0.000 1.061 89 V CA -0.731 61.669 62.300 0.166 0.000 0.913 89 V CB 1.998 33.890 31.823 0.116 0.000 1.005 89 V HN 0.841 nan 8.190 nan 0.000 0.428 90 R N 1.764 122.025 120.500 -0.399 0.000 2.445 90 R HA 0.708 5.048 4.340 0.000 0.000 0.308 90 R C 0.079 176.197 176.300 -0.304 0.000 0.961 90 R CA -0.110 55.646 56.100 -0.575 0.000 0.862 90 R CB 1.787 31.361 30.300 -1.211 0.000 1.144 90 R HN 1.029 nan 8.270 nan 0.000 0.447 91 T N 0.011 114.440 114.554 -0.208 0.000 2.797 91 T HA 0.307 4.657 4.350 0.000 0.000 0.267 91 T C 0.910 175.549 174.700 -0.102 0.000 0.986 91 T CA -0.786 61.248 62.100 -0.109 0.000 0.999 91 T CB 0.710 69.560 68.868 -0.030 0.000 1.508 91 T HN 0.368 nan 8.240 nan 0.000 0.595 92 K N 0.449 120.825 120.400 -0.039 0.000 2.097 92 K HA -0.006 4.314 4.320 0.000 0.000 0.205 92 K C 1.875 178.462 176.600 -0.022 0.000 1.050 92 K CA 1.529 57.795 56.287 -0.036 0.000 0.938 92 K CB -0.143 32.343 32.500 -0.024 0.000 0.718 92 K HN 0.648 nan 8.250 nan 0.000 0.442 93 Q N -0.288 119.526 119.800 0.023 0.000 2.140 93 Q HA 0.054 4.394 4.340 0.000 0.000 0.227 93 Q C 0.262 176.160 176.000 -0.170 0.000 0.798 93 Q CA -0.030 55.798 55.803 0.041 0.000 0.987 93 Q CB 1.557 30.462 28.738 0.278 0.000 1.161 93 Q HN 0.255 nan 8.270 nan 0.000 0.480 94 T N -2.859 111.560 114.554 -0.226 0.000 2.864 94 T HA 0.680 5.030 4.350 0.000 0.000 0.289 94 T C -0.810 173.713 174.700 -0.294 0.000 1.082 94 T CA -0.721 61.126 62.100 -0.422 0.000 1.009 94 T CB 2.187 70.794 68.868 -0.435 0.000 1.234 94 T HN -0.153 nan 8.240 nan 0.000 0.526 95 V N 1.729 121.486 119.914 -0.262 0.000 2.482 95 V HA 0.481 4.601 4.120 0.000 0.000 0.295 95 V C -0.625 175.456 176.094 -0.022 0.000 1.026 95 V CA -0.761 61.468 62.300 -0.118 0.000 0.856 95 V CB 1.271 33.073 31.823 -0.036 0.000 1.001 95 V HN 0.846 nan 8.190 nan 0.000 0.424 96 I N 5.998 126.581 120.570 0.023 0.000 2.336 96 I HA 0.531 4.701 4.170 0.000 0.000 0.292 96 I C -0.525 175.664 176.117 0.120 0.000 0.991 96 I CA -0.328 61.010 61.300 0.065 0.000 1.227 96 I CB 1.569 39.601 38.000 0.054 0.000 1.366 96 I HN 0.407 nan 8.210 nan 0.000 0.466 97 I N 5.832 126.477 120.570 0.125 0.000 2.447 97 I HA 0.634 4.804 4.170 0.000 0.000 0.287 97 I C -0.247 175.930 176.117 0.099 0.000 1.023 97 I CA -0.380 60.988 61.300 0.114 0.000 1.083 97 I CB 1.807 39.879 38.000 0.120 0.000 1.245 97 I HN 0.630 nan 8.210 nan 0.000 0.434 98 A N 5.719 128.593 122.820 0.091 0.000 2.401 98 A HA 0.657 4.977 4.320 0.000 0.000 0.310 98 A C -1.445 176.202 177.584 0.105 0.000 1.075 98 A CA -0.490 51.610 52.037 0.105 0.000 0.746 98 A CB 1.598 20.663 19.000 0.107 0.000 1.277 98 A HN 0.786 nan 8.150 nan 0.000 0.425 99 H N 1.393 120.471 119.070 0.013 0.000 2.538 99 H HA 0.585 5.141 4.556 0.000 0.000 0.353 99 H C -1.890 173.468 175.328 0.050 0.000 1.109 99 H CA -0.356 55.664 56.048 -0.045 0.000 1.192 99 H CB 1.443 31.168 29.762 -0.061 0.000 1.555 99 H HN 0.713 nan 8.280 nan 0.000 0.518 100 Y N 3.720 123.709 120.300 -0.520 0.000 2.393 100 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 100 Y C -3.023 172.618 175.900 -0.431 0.000 0.988 100 Y CA -3.247 54.666 58.100 -0.312 0.000 1.078 100 Y CB 1.131 39.484 38.460 -0.178 0.000 1.203 100 Y HN 0.323 nan 8.280 nan 0.000 0.453 101 P HA 0.232 nan 4.420 nan 0.000 0.276 101 P C -2.347 175.029 177.300 0.126 0.000 1.261 101 P CA -1.721 61.423 63.100 0.072 0.000 0.800 101 P CB 1.528 33.307 31.700 0.133 0.000 1.066 102 P HA -0.190 nan 4.420 nan 0.000 0.216 102 P C 1.592 178.942 177.300 0.083 0.000 1.157 102 P CA 2.556 65.706 63.100 0.084 0.000 0.880 102 P CB -0.766 30.962 31.700 0.047 0.000 0.791 103 T N -4.177 110.418 114.554 0.067 0.000 3.098 103 T HA 0.012 4.362 4.350 0.000 0.000 0.266 103 T C 0.704 175.426 174.700 0.037 0.000 1.145 103 T CA 0.278 62.404 62.100 0.044 0.000 1.092 103 T CB -0.945 67.945 68.868 0.036 0.000 0.908 103 T HN -0.173 nan 8.240 nan 0.000 0.526 104 V N 1.988 121.938 119.914 0.061 0.000 2.481 104 V HA 0.266 4.386 4.120 0.000 0.000 0.286 104 V C 0.162 176.214 176.094 -0.070 0.000 1.042 104 V CA -1.032 61.272 62.300 0.007 0.000 0.928 104 V CB 1.528 33.369 31.823 0.030 0.000 0.986 104 V HN 0.426 nan 8.190 nan 0.000 0.462 105 Q N 2.530 122.253 119.800 -0.129 0.000 2.297 105 Q HA 0.312 4.652 4.340 0.000 0.000 0.267 105 Q C 1.352 177.109 176.000 -0.406 0.000 1.006 105 Q CA 0.300 55.991 55.803 -0.186 0.000 0.896 105 Q CB 1.173 29.834 28.738 -0.128 0.000 1.186 105 Q HN 0.922 nan 8.270 nan 0.000 0.392 106 A N 3.648 126.149 122.820 -0.531 0.000 1.903 106 A HA -0.255 4.065 4.320 0.000 0.000 0.219 106 A C 1.983 179.226 177.584 -0.568 0.000 1.191 106 A CA 2.184 53.684 52.037 -0.895 0.000 0.638 106 A CB -1.217 17.533 19.000 -0.417 0.000 0.823 106 A HN 0.976 nan 8.150 nan 0.000 0.451 107 G N -0.936 107.671 108.800 -0.322 0.000 2.442 107 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 107 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 107 G C 1.441 176.221 174.900 -0.200 0.000 1.141 107 G CA 1.043 46.009 45.100 -0.223 0.000 0.763 107 G HN 0.696 nan 8.290 nan 0.000 0.554 108 E N 0.359 120.438 120.200 -0.202 0.000 2.072 108 E HA 0.049 4.399 4.350 0.000 0.000 0.190 108 E C 2.939 179.450 176.600 -0.149 0.000 0.982 108 E CA 0.626 56.940 56.400 -0.143 0.000 0.803 108 E CB -0.130 29.500 29.700 -0.115 0.000 0.755 108 E HN 0.405 nan 8.360 nan 0.000 0.453 109 A N 0.924 123.605 122.820 -0.232 0.000 1.898 109 A HA -0.164 4.156 4.320 0.000 0.000 0.216 109 A C 2.370 179.873 177.584 -0.135 0.000 1.181 109 A CA 1.807 53.743 52.037 -0.169 0.000 0.620 109 A CB -0.867 17.997 19.000 -0.228 0.000 0.819 109 A HN 0.166 nan 8.150 nan 0.000 0.442 110 T N -0.278 114.143 114.554 -0.221 0.000 2.746 110 T HA -0.161 4.189 4.350 0.000 0.000 0.267 110 T C 1.966 176.612 174.700 -0.089 0.000 1.039 110 T CA 1.713 63.693 62.100 -0.201 0.000 1.142 110 T CB -0.187 68.464 68.868 -0.361 0.000 0.866 110 T HN 0.614 nan 8.240 nan 0.000 0.444 111 K N 0.427 120.778 120.400 -0.081 0.000 2.026 111 K HA -0.101 4.219 4.320 0.000 0.000 0.208 111 K C 2.144 178.741 176.600 -0.005 0.000 1.048 111 K CA 1.253 57.522 56.287 -0.030 0.000 0.929 111 K CB -0.279 32.200 32.500 -0.036 0.000 0.713 111 K HN 0.123 nan 8.250 nan 0.000 0.439 112 I N 0.687 121.249 120.570 -0.013 0.000 2.208 112 I HA -0.253 3.917 4.170 0.000 0.000 0.245 112 I C 2.101 178.236 176.117 0.031 0.000 1.097 112 I CA 0.994 62.300 61.300 0.010 0.000 1.363 112 I CB -0.261 37.744 38.000 0.008 0.000 1.051 112 I HN 0.002 nan 8.210 nan 0.000 0.413 113 V N 0.018 119.951 119.914 0.032 0.000 2.379 113 V HA -0.178 3.942 4.120 0.000 0.000 0.245 113 V C 2.398 178.531 176.094 0.065 0.000 1.044 113 V CA 1.439 63.772 62.300 0.055 0.000 1.036 113 V CB -0.651 31.211 31.823 0.066 0.000 0.664 113 V HN 0.373 nan 8.190 nan 0.000 0.453 114 E N 0.126 120.367 120.200 0.068 0.000 2.153 114 E HA -0.231 4.119 4.350 0.000 0.000 0.194 114 E C 2.250 178.890 176.600 0.068 0.000 0.988 114 E CA 1.118 57.568 56.400 0.084 0.000 0.811 114 E CB -0.179 29.581 29.700 0.099 0.000 0.746 114 E HN 0.692 nan 8.360 nan 0.000 0.466 115 Q N 0.223 120.058 119.800 0.059 0.000 2.172 115 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 115 Q C 2.344 178.397 176.000 0.087 0.000 0.964 115 Q CA 0.412 56.255 55.803 0.066 0.000 0.855 115 Q CB 0.047 28.815 28.738 0.050 0.000 0.918 115 Q HN 0.240 nan 8.270 nan 0.000 0.444 116 L N 0.321 121.586 121.223 0.069 0.000 2.056 116 L HA -0.155 4.185 4.340 0.000 0.000 0.207 116 L C 2.242 179.150 176.870 0.063 0.000 1.078 116 L CA 1.279 56.153 54.840 0.057 0.000 0.749 116 L CB -0.459 41.607 42.059 0.011 0.000 0.901 116 L HN 0.219 nan 8.230 nan 0.000 0.433 117 A N -0.166 122.683 122.820 0.049 0.000 1.883 117 A HA -0.267 4.053 4.320 0.000 0.000 0.217 117 A C 1.851 179.457 177.584 0.036 0.000 1.186 117 A CA 2.023 54.081 52.037 0.033 0.000 0.624 117 A CB -0.685 18.335 19.000 0.033 0.000 0.822 117 A HN 0.484 nan 8.150 nan 0.000 0.444 118 D N -1.669 118.766 120.400 0.058 0.000 2.123 118 D HA -0.173 4.467 4.640 0.000 0.000 0.196 118 D C 1.707 178.045 176.300 0.064 0.000 0.992 118 D CA 1.744 55.778 54.000 0.056 0.000 0.833 118 D CB -0.485 40.357 40.800 0.070 0.000 0.954 118 D HN 0.605 nan 8.370 nan 0.000 0.455 119 Y N 1.633 121.942 120.300 0.016 0.000 2.114 119 Y HA -0.175 4.376 4.550 0.000 0.000 0.284 119 Y C 2.265 178.194 175.900 0.048 0.000 1.143 119 Y CA 1.323 59.438 58.100 0.025 0.000 1.135 119 Y CB -0.671 37.796 38.460 0.012 0.000 0.980 119 Y HN -0.098 nan 8.280 nan 0.000 0.499 120 L N -0.210 120.874 121.223 -0.231 0.000 1.990 120 L HA -0.295 4.045 4.340 0.000 0.000 0.213 120 L C 2.566 179.380 176.870 -0.093 0.000 1.072 120 L CA 1.987 56.716 54.840 -0.185 0.000 0.755 120 L CB -0.784 41.300 42.059 0.042 0.000 0.889 120 L HN 0.297 nan 8.230 nan 0.000 0.432 121 I N -0.038 120.500 120.570 -0.053 0.000 2.163 121 I HA -0.252 3.918 4.170 0.000 0.000 0.243 121 I C 2.530 178.607 176.117 -0.067 0.000 1.085 121 I CA 1.626 62.903 61.300 -0.038 0.000 1.347 121 I CB -0.902 37.081 38.000 -0.030 0.000 1.044 121 I HN 0.320 nan 8.210 nan 0.000 0.408 122 G N -0.419 108.325 108.800 -0.093 0.000 2.535 122 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 122 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 122 G C 1.288 176.122 174.900 -0.109 0.000 1.122 122 G CA 0.447 45.499 45.100 -0.080 0.000 0.769 122 G HN 0.322 nan 8.290 nan 0.000 0.549 123 V N -0.184 119.626 119.914 -0.173 0.000 3.085 123 V HA 0.218 4.338 4.120 0.000 0.000 0.345 123 V C 0.758 176.838 176.094 -0.023 0.000 1.397 123 V CA 0.357 62.590 62.300 -0.112 0.000 1.165 123 V CB -0.518 31.142 31.823 -0.272 0.000 1.153 123 V HN 0.614 nan 8.190 nan 0.000 0.495 124 Q N -2.151 117.602 119.800 -0.078 0.000 2.385 124 Q HA -0.231 4.109 4.340 0.000 0.000 0.215 124 Q C -0.502 175.343 176.000 -0.257 0.000 0.671 124 Q CA 1.213 56.910 55.803 -0.175 0.000 1.335 124 Q CB -1.759 26.824 28.738 -0.259 0.000 1.425 124 Q HN 0.670 nan 8.270 nan 0.000 0.781 125 Y N 0.000 120.327 120.300 0.044 0.000 2.660 125 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 125 Y CA 0.000 58.198 58.100 0.163 0.000 1.940 125 Y CB 0.000 38.674 38.460 0.356 0.000 1.050 125 Y HN 0.000 nan 8.280 nan 0.000 0.758