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 3aji_1_C DATA FIRST_RESID 3 DATA SEQUENCE GCVSNIMICN LAYSGKLDEL KERILADKSL ATRTDQDSRT ALHWACSAGH DATA SEQUENCE TEIVEFLLQL GVPVNDKDDA GWSPLHIAAS AGXDEIVKAL LVKGAHVNAV DATA SEQUENCE NQNGCTPLHY AASKNRHEIA VMLLEGGANP DAKDHYDATA MHRAAAKGNL DATA SEQUENCE KMVHILLFYK ASTNIQDTEG NTPLHLACDE ERVEEAKFLV TQGASIYIEN DATA SEQUENCE KEEKTPLQVA KGGLGLILKR LAEGEEASM 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.886 174.900 -0.023 0.000 0.946 3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 4 C N 2.278 121.532 119.300 -0.077 0.000 2.590 4 C HA 0.378 4.838 4.460 0.000 0.000 0.411 4 C C 2.006 176.833 174.990 -0.270 0.000 1.420 4 C CA 0.740 59.664 59.018 -0.156 0.000 1.643 4 C CB 0.175 27.845 27.740 -0.116 0.000 2.528 4 C HN 0.628 nan 8.230 nan 0.000 0.606 5 V N 1.092 120.719 119.914 -0.478 0.000 3.502 5 V HA 0.330 4.450 4.120 0.000 0.000 0.288 5 V C 0.467 176.186 176.094 -0.626 0.000 1.461 5 V CA 0.338 62.231 62.300 -0.679 0.000 1.029 5 V CB -0.309 30.704 31.823 -1.350 0.000 0.843 5 V HN 0.736 nan 8.190 nan 0.000 0.438 6 S N 1.386 116.784 115.700 -0.503 0.000 2.627 6 S HA 0.405 4.875 4.470 0.000 0.000 0.283 6 S C 0.596 175.103 174.600 -0.156 0.000 1.127 6 S CA -0.013 58.010 58.200 -0.296 0.000 0.863 6 S CB 1.853 64.802 63.200 -0.420 0.000 1.121 6 S HN 0.503 nan 8.310 nan 0.000 0.479 7 N N 1.799 120.461 118.700 -0.063 0.000 2.463 7 N HA 0.016 4.756 4.740 0.000 0.000 0.181 7 N C 0.106 175.595 175.510 -0.035 0.000 1.078 7 N CA 0.381 53.405 53.050 -0.044 0.000 0.902 7 N CB -0.177 38.302 38.487 -0.013 0.000 0.970 7 N HN 0.473 nan 8.380 nan 0.000 0.451 8 I N 1.840 122.393 120.570 -0.029 0.000 2.321 8 I HA 0.162 4.332 4.170 0.000 0.000 0.291 8 I C 1.527 177.623 176.117 -0.035 0.000 0.998 8 I CA -0.496 60.799 61.300 -0.008 0.000 1.227 8 I CB 1.576 39.598 38.000 0.037 0.000 1.368 8 I HN -0.083 nan 8.210 nan 0.000 0.466 9 M N 5.390 124.975 119.600 -0.026 0.000 2.117 9 M HA -0.161 4.319 4.480 0.000 0.000 0.262 9 M C 2.129 178.415 176.300 -0.023 0.000 1.065 9 M CA 1.792 57.070 55.300 -0.036 0.000 1.114 9 M CB -0.830 31.755 32.600 -0.024 0.000 1.361 9 M HN 0.734 nan 8.290 nan 0.000 0.408 10 I N -1.025 119.549 120.570 0.007 0.000 2.361 10 I HA -0.205 3.965 4.170 0.000 0.000 0.251 10 I C 2.288 178.432 176.117 0.045 0.000 1.133 10 I CA 1.491 62.808 61.300 0.028 0.000 1.413 10 I CB -0.818 37.214 38.000 0.054 0.000 1.073 10 I HN 0.121 nan 8.210 nan 0.000 0.424 11 C N 1.649 120.972 119.300 0.040 0.000 2.422 11 C HA -0.100 4.360 4.460 0.000 0.000 0.279 11 C C 2.619 177.527 174.990 -0.137 0.000 1.305 11 C CA 1.119 60.155 59.018 0.030 0.000 1.757 11 C CB -1.790 25.947 27.740 -0.005 0.000 1.962 11 C HN 0.636 nan 8.230 nan 0.000 0.499 12 N N 1.092 119.693 118.700 -0.166 0.000 2.142 12 N HA -0.021 4.719 4.740 0.000 0.000 0.186 12 N C 1.674 177.171 175.510 -0.022 0.000 1.023 12 N CA 1.031 53.992 53.050 -0.149 0.000 0.852 12 N CB -0.496 37.907 38.487 -0.139 0.000 0.998 12 N HN 0.503 nan 8.380 nan 0.000 0.424 13 L N 0.916 122.129 121.223 -0.017 0.000 2.042 13 L HA -0.171 4.170 4.340 0.000 0.000 0.210 13 L C 2.492 179.370 176.870 0.012 0.000 1.076 13 L CA 1.288 56.120 54.840 -0.012 0.000 0.749 13 L CB -0.605 41.443 42.059 -0.018 0.000 0.893 13 L HN 0.120 nan 8.230 nan 0.000 0.432 14 A N -0.560 122.308 122.820 0.081 0.000 1.858 14 A HA -0.301 4.019 4.320 0.000 0.000 0.216 14 A C 2.210 179.943 177.584 0.248 0.000 1.190 14 A CA 1.781 53.915 52.037 0.162 0.000 0.617 14 A CB -1.017 18.139 19.000 0.259 0.000 0.827 14 A HN 0.462 nan 8.150 nan 0.000 0.443 15 Y N 1.095 121.470 120.300 0.125 0.000 2.224 15 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 15 Y C 2.511 178.543 175.900 0.220 0.000 1.146 15 Y CA 1.736 59.942 58.100 0.176 0.000 1.182 15 Y CB -0.269 38.155 38.460 -0.059 0.000 0.983 15 Y HN 0.273 nan 8.280 nan 0.000 0.524 16 S N -0.473 115.264 115.700 0.062 0.000 2.561 16 S HA 0.106 4.576 4.470 0.000 0.000 0.225 16 S C 1.506 175.971 174.600 -0.224 0.000 0.977 16 S CA 0.793 58.971 58.200 -0.036 0.000 0.926 16 S CB -0.726 62.467 63.200 -0.012 0.000 0.769 16 S HN 0.837 nan 8.310 nan 0.000 0.533 17 G N 1.920 110.408 108.800 -0.520 0.000 2.153 17 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 17 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 17 G C -0.083 174.570 174.900 -0.412 0.000 0.994 17 G CA -0.113 44.402 45.100 -0.975 0.000 0.698 17 G HN 0.340 nan 8.290 nan 0.000 0.521 18 K N 0.643 120.904 120.400 -0.233 0.000 2.155 18 K HA 0.347 4.667 4.320 0.000 0.000 0.240 18 K C 1.560 178.067 176.600 -0.155 0.000 1.193 18 K CA -0.511 55.681 56.287 -0.158 0.000 1.104 18 K CB 0.524 32.961 32.500 -0.105 0.000 1.558 18 K HN 0.350 nan 8.250 nan 0.000 0.313 19 L N 1.500 122.616 121.223 -0.179 0.000 1.989 19 L HA -0.206 4.134 4.340 0.000 0.000 0.211 19 L C 1.190 177.922 176.870 -0.229 0.000 1.071 19 L CA 2.054 56.777 54.840 -0.195 0.000 0.749 19 L CB -0.154 41.803 42.059 -0.169 0.000 0.890 19 L HN 0.384 nan 8.230 nan 0.000 0.431 20 D N -0.603 119.690 120.400 -0.177 0.000 2.117 20 D HA -0.235 4.405 4.640 0.000 0.000 0.197 20 D C 2.080 178.290 176.300 -0.151 0.000 0.987 20 D CA 1.545 55.445 54.000 -0.166 0.000 0.829 20 D CB -0.043 40.688 40.800 -0.114 0.000 0.961 20 D HN 0.545 nan 8.370 nan 0.000 0.460 21 E N 0.703 120.831 120.200 -0.119 0.000 2.110 21 E HA -0.121 4.229 4.350 0.000 0.000 0.193 21 E C 2.184 178.728 176.600 -0.093 0.000 0.988 21 E CA 0.492 56.838 56.400 -0.090 0.000 0.804 21 E CB -0.331 29.328 29.700 -0.069 0.000 0.745 21 E HN 0.262 nan 8.360 nan 0.000 0.458 22 L N 0.268 121.421 121.223 -0.118 0.000 2.056 22 L HA -0.157 4.183 4.340 0.000 0.000 0.207 22 L C 2.131 178.912 176.870 -0.149 0.000 1.078 22 L CA 1.506 56.289 54.840 -0.094 0.000 0.749 22 L CB -0.167 41.846 42.059 -0.077 0.000 0.901 22 L HN 0.047 nan 8.230 nan 0.000 0.433 23 K N -0.212 119.975 120.400 -0.356 0.000 2.032 23 K HA -0.279 4.041 4.320 0.000 0.000 0.209 23 K C 2.046 178.571 176.600 -0.125 0.000 1.048 23 K CA 2.052 58.049 56.287 -0.484 0.000 0.927 23 K CB -0.204 31.928 32.500 -0.613 0.000 0.712 23 K HN 0.421 nan 8.250 nan 0.000 0.441 24 E N 0.782 120.920 120.200 -0.103 0.000 2.058 24 E HA -0.206 4.144 4.350 0.000 0.000 0.194 24 E C 2.049 178.647 176.600 -0.003 0.000 0.997 24 E CA 1.203 57.580 56.400 -0.038 0.000 0.801 24 E CB 0.210 29.884 29.700 -0.044 0.000 0.746 24 E HN 0.168 nan 8.360 nan 0.000 0.450 25 R N 0.064 120.562 120.500 -0.003 0.000 2.075 25 R HA -0.082 4.258 4.340 0.000 0.000 0.232 25 R C 2.521 178.853 176.300 0.053 0.000 1.126 25 R CA 1.232 57.344 56.100 0.020 0.000 0.963 25 R CB -0.497 29.812 30.300 0.015 0.000 0.858 25 R HN 0.347 nan 8.270 nan 0.000 0.435 26 I N 1.157 121.780 120.570 0.089 0.000 2.315 26 I HA -0.235 3.935 4.170 0.000 0.000 0.248 26 I C 2.236 178.435 176.117 0.136 0.000 1.117 26 I CA 1.121 62.506 61.300 0.140 0.000 1.404 26 I CB -0.195 37.961 38.000 0.260 0.000 1.071 26 I HN 0.068 nan 8.210 nan 0.000 0.419 27 L N 0.347 121.659 121.223 0.147 0.000 2.291 27 L HA -0.095 4.245 4.340 0.000 0.000 0.214 27 L C 2.683 179.594 176.870 0.069 0.000 1.120 27 L CA 0.746 55.658 54.840 0.120 0.000 0.799 27 L CB -0.574 41.561 42.059 0.126 0.000 0.925 27 L HN 0.213 nan 8.230 nan 0.000 0.446 28 A N -0.965 121.888 122.820 0.054 0.000 2.014 28 A HA -0.129 4.191 4.320 0.000 0.000 0.218 28 A C 0.620 178.226 177.584 0.036 0.000 1.163 28 A CA 1.257 53.316 52.037 0.036 0.000 0.652 28 A CB -0.039 18.977 19.000 0.026 0.000 0.808 28 A HN 0.379 nan 8.150 nan 0.000 0.449 29 D N -1.770 118.657 120.400 0.046 0.000 2.362 29 D HA 0.126 4.766 4.640 0.000 0.000 0.232 29 D C 0.342 176.670 176.300 0.047 0.000 1.329 29 D CA -0.403 53.620 54.000 0.039 0.000 0.944 29 D CB 0.338 41.157 40.800 0.033 0.000 1.471 29 D HN 0.073 nan 8.370 nan 0.000 0.533 30 K N 1.070 121.496 120.400 0.043 0.000 2.160 30 K HA -0.172 4.148 4.320 0.000 0.000 0.206 30 K C 1.635 178.257 176.600 0.037 0.000 1.047 30 K CA 1.790 58.101 56.287 0.041 0.000 0.930 30 K CB 0.150 32.663 32.500 0.022 0.000 0.720 30 K HN 0.356 nan 8.250 nan 0.000 0.450 31 S N 0.611 116.331 115.700 0.032 0.000 2.440 31 S HA -0.133 4.337 4.470 0.000 0.000 0.238 31 S C 1.847 176.472 174.600 0.043 0.000 1.010 31 S CA 0.974 59.193 58.200 0.032 0.000 0.972 31 S CB -0.504 62.712 63.200 0.027 0.000 0.774 31 S HN 0.354 nan 8.310 nan 0.000 0.501 32 L N 0.941 122.194 121.223 0.050 0.000 2.191 32 L HA 0.025 4.365 4.340 0.000 0.000 0.212 32 L C 3.040 179.956 176.870 0.076 0.000 1.103 32 L CA 0.958 55.834 54.840 0.060 0.000 0.769 32 L CB -0.791 41.305 42.059 0.062 0.000 0.908 32 L HN 0.484 nan 8.230 nan 0.000 0.438 33 A N -0.114 122.752 122.820 0.077 0.000 2.121 33 A HA -0.113 4.207 4.320 0.000 0.000 0.218 33 A C 2.023 179.654 177.584 0.079 0.000 1.154 33 A CA 1.751 53.842 52.037 0.089 0.000 0.679 33 A CB -0.580 18.461 19.000 0.069 0.000 0.795 33 A HN 0.493 nan 8.150 nan 0.000 0.458 34 T N -1.934 112.659 114.554 0.065 0.000 3.132 34 T HA 0.234 4.584 4.350 0.000 0.000 0.274 34 T C 0.530 175.275 174.700 0.075 0.000 1.011 34 T CA -0.540 61.601 62.100 0.067 0.000 0.899 34 T CB -0.297 68.597 68.868 0.044 0.000 1.089 34 T HN 0.609 nan 8.240 nan 0.000 0.543 35 R N 1.760 122.306 120.500 0.076 0.000 2.590 35 R HA 0.406 4.746 4.340 0.000 0.000 0.274 35 R C -0.277 176.079 176.300 0.092 0.000 1.061 35 R CA -0.258 55.885 56.100 0.072 0.000 1.081 35 R CB -0.315 30.022 30.300 0.061 0.000 0.984 35 R HN 0.254 nan 8.270 nan 0.000 0.448 36 T N -0.748 113.853 114.554 0.079 0.000 2.929 36 T HA 0.248 4.598 4.350 0.000 0.000 0.284 36 T C -0.070 174.678 174.700 0.080 0.000 1.014 36 T CA -0.966 61.184 62.100 0.083 0.000 1.051 36 T CB 1.523 70.421 68.868 0.050 0.000 1.028 36 T HN 0.731 nan 8.240 nan 0.000 0.485 37 D N 0.472 120.934 120.400 0.103 0.000 2.530 37 D HA 0.101 4.742 4.640 0.000 0.000 0.282 37 D C 1.637 177.977 176.300 0.067 0.000 1.204 37 D CA -0.679 53.383 54.000 0.102 0.000 1.093 37 D CB 0.138 41.042 40.800 0.174 0.000 1.154 37 D HN 0.678 nan 8.370 nan 0.000 0.593 38 Q N -1.008 118.830 119.800 0.063 0.000 2.291 38 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 38 Q C -0.191 175.825 176.000 0.028 0.000 0.976 38 Q CA 1.337 57.163 55.803 0.038 0.000 0.875 38 Q CB -0.300 28.456 28.738 0.030 0.000 0.927 38 Q HN 0.380 nan 8.270 nan 0.000 0.450 39 D N 0.344 120.767 120.400 0.038 0.000 2.388 39 D HA 0.140 4.780 4.640 0.000 0.000 0.221 39 D C -0.309 175.947 176.300 -0.074 0.000 1.133 39 D CA 0.001 53.991 54.000 -0.016 0.000 0.831 39 D CB 0.696 41.480 40.800 -0.027 0.000 0.962 39 D HN 0.088 nan 8.370 nan 0.000 0.502 40 S N 0.206 115.880 115.700 -0.044 0.000 3.561 40 S HA -0.213 4.257 4.470 0.000 0.000 0.318 40 S C 0.489 174.977 174.600 -0.186 0.000 1.181 40 S CA 0.524 58.679 58.200 -0.075 0.000 0.916 40 S CB -0.890 62.265 63.200 -0.075 0.000 0.966 40 S HN 0.422 nan 8.310 nan 0.000 0.550 41 R N 0.938 121.338 120.500 -0.166 0.000 2.598 41 R HA 0.595 4.935 4.340 0.000 0.000 0.279 41 R C 0.793 177.155 176.300 0.103 0.000 0.984 41 R CA 0.051 55.971 56.100 -0.300 0.000 0.999 41 R CB 1.132 31.131 30.300 -0.502 0.000 1.114 41 R HN 0.429 nan 8.270 nan 0.000 0.493 42 T N -2.198 112.557 114.554 0.335 0.000 2.841 42 T HA 0.423 4.773 4.350 0.000 0.000 0.276 42 T C 1.206 176.136 174.700 0.383 0.000 1.003 42 T CA -0.321 61.974 62.100 0.324 0.000 0.995 42 T CB 1.434 70.458 68.868 0.260 0.000 1.260 42 T HN 0.497 nan 8.240 nan 0.000 0.581 43 A N -0.065 122.935 122.820 0.300 0.000 1.978 43 A HA 0.002 4.322 4.320 0.000 0.000 0.220 43 A C 2.166 179.905 177.584 0.259 0.000 1.170 43 A CA 1.775 53.994 52.037 0.303 0.000 0.636 43 A CB -1.166 17.966 19.000 0.221 0.000 0.810 43 A HN 0.788 nan 8.150 nan 0.000 0.448 44 L N -0.703 120.605 121.223 0.142 0.000 2.046 44 L HA -0.137 4.203 4.340 0.000 0.000 0.208 44 L C 2.217 179.074 176.870 -0.020 0.000 1.077 44 L CA 2.477 57.333 54.840 0.027 0.000 0.747 44 L CB -0.868 41.133 42.059 -0.096 0.000 0.896 44 L HN 0.549 nan 8.230 nan 0.000 0.432 45 H N -2.280 116.802 119.070 0.021 0.000 2.353 45 H HA -0.181 4.375 4.556 0.000 0.000 0.300 45 H C 1.822 177.102 175.328 -0.080 0.000 1.090 45 H CA 2.692 58.674 56.048 -0.111 0.000 1.327 45 H CB -0.498 29.069 29.762 -0.325 0.000 1.383 45 H HN 0.435 nan 8.280 nan 0.000 0.508 46 W N 0.394 121.822 121.300 0.213 0.000 2.436 46 W HA -0.016 4.644 4.660 0.000 0.000 0.284 46 W C 2.727 179.384 176.519 0.230 0.000 1.225 46 W CA 0.721 58.200 57.345 0.223 0.000 1.271 46 W CB -0.041 29.546 29.460 0.211 0.000 1.114 46 W HN 0.169 nan 8.180 nan 0.000 0.559 47 A N -0.710 122.345 122.820 0.392 0.000 1.930 47 A HA -0.193 4.127 4.320 0.000 0.000 0.217 47 A C 1.826 179.506 177.584 0.161 0.000 1.175 47 A CA 1.701 53.906 52.037 0.279 0.000 0.627 47 A CB -1.298 17.838 19.000 0.227 0.000 0.815 47 A HN 0.350 nan 8.150 nan 0.000 0.443 48 C N -1.234 118.140 119.300 0.124 0.000 2.429 48 C HA -0.058 4.402 4.460 0.000 0.000 0.277 48 C C 3.284 178.309 174.990 0.057 0.000 1.262 48 C CA 1.408 60.464 59.018 0.064 0.000 1.733 48 C CB -1.084 26.678 27.740 0.037 0.000 2.010 48 C HN 0.673 nan 8.230 nan 0.000 0.483 49 S N 0.372 116.137 115.700 0.109 0.000 2.402 49 S HA -0.027 4.443 4.470 0.000 0.000 0.229 49 S C 1.729 176.403 174.600 0.123 0.000 1.021 49 S CA 1.440 59.713 58.200 0.120 0.000 0.974 49 S CB -0.163 63.141 63.200 0.174 0.000 0.800 49 S HN 0.620 nan 8.310 nan 0.000 0.484 50 A N -0.563 122.287 122.820 0.049 0.000 2.308 50 A HA 0.556 4.876 4.320 0.000 0.000 0.217 50 A C 1.511 178.787 177.584 -0.512 0.000 1.216 50 A CA 0.684 52.530 52.037 -0.319 0.000 0.864 50 A CB -0.690 17.870 19.000 -0.733 0.000 0.902 50 A HN 1.298 nan 8.150 nan 0.000 0.499 51 G N -0.264 108.368 108.800 -0.280 0.000 2.147 51 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 51 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 51 G C -0.127 174.649 174.900 -0.207 0.000 1.005 51 G CA 0.231 45.199 45.100 -0.220 0.000 0.713 51 G HN 0.639 nan 8.290 nan 0.000 0.515 52 H N 1.126 120.195 119.070 -0.002 0.000 2.914 52 H HA 0.325 4.881 4.556 0.000 0.000 0.264 52 H C 1.785 177.127 175.328 0.023 0.000 1.433 52 H CA 0.505 56.553 56.048 -0.001 0.000 1.342 52 H CB 0.324 30.080 29.762 -0.009 0.000 1.582 52 H HN 0.220 nan 8.280 nan 0.000 0.525 53 T N 1.454 116.077 114.554 0.115 0.000 2.720 53 T HA -0.173 4.177 4.350 0.000 0.000 0.268 53 T C 1.777 176.533 174.700 0.093 0.000 1.037 53 T CA 1.397 63.546 62.100 0.082 0.000 1.144 53 T CB 0.246 69.148 68.868 0.056 0.000 0.864 53 T HN 0.585 nan 8.240 nan 0.000 0.444 54 E N 0.373 120.630 120.200 0.094 0.000 2.106 54 E HA -0.014 4.336 4.350 0.000 0.000 0.192 54 E C 2.180 178.851 176.600 0.118 0.000 0.984 54 E CA 0.709 57.160 56.400 0.085 0.000 0.806 54 E CB -0.227 29.503 29.700 0.050 0.000 0.750 54 E HN 0.487 nan 8.360 nan 0.000 0.458 55 I N 0.533 121.174 120.570 0.119 0.000 2.226 55 I HA -0.250 3.920 4.170 0.000 0.000 0.245 55 I C 2.300 178.536 176.117 0.198 0.000 1.100 55 I CA 0.722 62.114 61.300 0.154 0.000 1.374 55 I CB -0.193 37.886 38.000 0.131 0.000 1.057 55 I HN 0.007 nan 8.210 nan 0.000 0.413 56 V N 0.968 120.971 119.914 0.149 0.000 2.287 56 V HA -0.291 3.830 4.120 0.000 0.000 0.248 56 V C 2.356 178.504 176.094 0.091 0.000 1.053 56 V CA 2.004 64.367 62.300 0.106 0.000 1.027 56 V CB -0.667 31.199 31.823 0.071 0.000 0.646 56 V HN 0.456 nan 8.190 nan 0.000 0.447 57 E N -0.607 119.653 120.200 0.100 0.000 2.077 57 E HA -0.248 4.102 4.350 0.000 0.000 0.193 57 E C 2.058 178.719 176.600 0.101 0.000 0.989 57 E CA 1.588 58.036 56.400 0.080 0.000 0.800 57 E CB -0.287 29.461 29.700 0.080 0.000 0.746 57 E HN 0.629 nan 8.360 nan 0.000 0.452 58 F N 1.672 121.632 119.950 0.016 0.000 2.126 58 F HA -0.188 4.339 4.527 0.000 0.000 0.299 58 F C 1.857 177.665 175.800 0.014 0.000 1.096 58 F CA 1.365 59.373 58.000 0.013 0.000 1.255 58 F CB -0.143 38.865 39.000 0.013 0.000 0.997 58 F HN -0.103 nan 8.300 nan 0.000 0.479 59 L N -0.164 121.032 121.223 -0.044 0.000 2.093 59 L HA -0.204 4.136 4.340 0.000 0.000 0.208 59 L C 2.431 179.199 176.870 -0.169 0.000 1.085 59 L CA 1.033 55.779 54.840 -0.157 0.000 0.755 59 L CB -0.830 41.243 42.059 0.024 0.000 0.904 59 L HN 0.196 nan 8.230 nan 0.000 0.435 60 L N -0.478 120.690 121.223 -0.091 0.000 2.201 60 L HA -0.174 4.166 4.340 0.000 0.000 0.212 60 L C 2.628 179.430 176.870 -0.115 0.000 1.105 60 L CA 0.952 55.742 54.840 -0.084 0.000 0.775 60 L CB -0.580 41.453 42.059 -0.044 0.000 0.913 60 L HN 0.404 nan 8.230 nan 0.000 0.440 61 Q N 0.007 119.715 119.800 -0.154 0.000 2.297 61 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 61 Q C 2.081 177.955 176.000 -0.211 0.000 0.962 61 Q CA 0.927 56.638 55.803 -0.153 0.000 0.879 61 Q CB -0.052 28.615 28.738 -0.119 0.000 0.947 61 Q HN 0.555 nan 8.270 nan 0.000 0.462 62 L N -0.171 120.859 121.223 -0.322 0.000 2.492 62 L HA 0.111 4.451 4.340 0.000 0.000 0.223 62 L C 0.955 177.729 176.870 -0.161 0.000 1.132 62 L CA 0.631 55.300 54.840 -0.285 0.000 0.850 62 L CB -0.221 41.598 42.059 -0.401 0.000 0.966 62 L HN 0.490 nan 8.230 nan 0.000 0.454 63 G N 1.016 109.737 108.800 -0.132 0.000 2.149 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 63 G C 0.320 175.177 174.900 -0.070 0.000 1.018 63 G CA 0.218 45.268 45.100 -0.084 0.000 0.728 63 G HN 0.228 nan 8.290 nan 0.000 0.508 64 V N -2.272 117.596 119.914 -0.077 0.000 3.096 64 V HA 0.666 4.786 4.120 0.000 0.000 0.306 64 V C -1.110 174.955 176.094 -0.047 0.000 1.088 64 V CA -1.862 60.408 62.300 -0.051 0.000 1.129 64 V CB 0.396 32.194 31.823 -0.042 0.000 1.014 64 V HN 0.109 nan 8.190 nan 0.000 0.486 65 P HA 0.167 nan 4.420 nan 0.000 0.264 65 P C 0.545 177.806 177.300 -0.065 0.000 1.193 65 P CA 0.299 63.374 63.100 -0.042 0.000 0.763 65 P CB 0.793 32.485 31.700 -0.014 0.000 0.810 66 V N -0.466 119.395 119.914 -0.089 0.000 3.660 66 V HA 0.238 4.358 4.120 0.000 0.000 0.276 66 V C 0.780 176.804 176.094 -0.116 0.000 1.317 66 V CA 0.731 62.968 62.300 -0.105 0.000 1.097 66 V CB -0.411 31.352 31.823 -0.099 0.000 0.863 66 V HN 0.321 nan 8.190 nan 0.000 0.438 67 N N 0.806 119.433 118.700 -0.121 0.000 2.187 67 N HA 0.179 4.919 4.740 0.000 0.000 0.212 67 N C -0.349 175.170 175.510 0.016 0.000 1.152 67 N CA 0.018 53.005 53.050 -0.106 0.000 0.872 67 N CB 0.378 38.676 38.487 -0.315 0.000 1.025 67 N HN 0.492 nan 8.380 nan 0.000 0.514 68 D N 1.346 121.775 120.400 0.049 0.000 2.372 68 D HA 0.155 4.795 4.640 0.000 0.000 0.243 68 D C 0.393 176.844 176.300 0.252 0.000 1.121 68 D CA 0.588 54.665 54.000 0.130 0.000 0.898 68 D CB 1.347 42.235 40.800 0.146 0.000 1.202 68 D HN -0.058 nan 8.370 nan 0.000 0.428 69 K N 1.259 121.769 120.400 0.184 0.000 2.166 69 K HA 0.274 4.594 4.320 0.000 0.000 0.245 69 K C -0.009 176.586 176.600 -0.009 0.000 0.967 69 K CA -0.952 55.434 56.287 0.165 0.000 0.863 69 K CB 1.106 33.667 32.500 0.101 0.000 1.107 69 K HN 0.426 nan 8.250 nan 0.000 0.436 70 D N -0.247 120.064 120.400 -0.148 0.000 2.440 70 D HA -0.065 4.575 4.640 0.000 0.000 0.269 70 D C 0.512 176.751 176.300 -0.100 0.000 1.249 70 D CA -0.277 53.553 54.000 -0.284 0.000 1.055 70 D CB 0.192 40.719 40.800 -0.454 0.000 1.104 70 D HN 0.596 nan 8.370 nan 0.000 0.561 71 D N -1.743 118.600 120.400 -0.095 0.000 2.363 71 D HA 0.019 4.659 4.640 0.000 0.000 0.220 71 D C 1.215 177.518 176.300 0.006 0.000 0.994 71 D CA 0.653 54.633 54.000 -0.034 0.000 0.890 71 D CB -0.448 40.333 40.800 -0.031 0.000 0.906 71 D HN 0.388 nan 8.370 nan 0.000 0.530 72 A N -0.324 122.517 122.820 0.035 0.000 2.308 72 A HA 0.587 4.907 4.320 0.000 0.000 0.217 72 A C 1.821 179.519 177.584 0.191 0.000 1.216 72 A CA 0.296 52.415 52.037 0.137 0.000 0.864 72 A CB -0.390 18.710 19.000 0.167 0.000 0.902 72 A HN 0.503 nan 8.150 nan 0.000 0.499 73 G N -2.228 106.632 108.800 0.100 0.000 2.141 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 73 G C -0.290 174.555 174.900 -0.092 0.000 0.982 73 G CA 0.064 45.168 45.100 0.006 0.000 0.662 73 G HN 0.392 nan 8.290 nan 0.000 0.527 74 W N 2.153 123.320 121.300 -0.222 0.000 2.322 74 W HA 0.621 5.281 4.660 0.000 0.000 0.307 74 W C 1.038 177.570 176.519 0.020 0.000 1.220 74 W CA -0.069 57.122 57.345 -0.258 0.000 1.210 74 W CB 1.065 30.394 29.460 -0.219 0.000 1.223 74 W HN 0.489 nan 8.180 nan 0.000 0.511 75 S N 3.162 119.100 115.700 0.395 0.000 2.652 75 S HA 0.414 4.884 4.470 0.000 0.000 0.270 75 S C -1.863 172.926 174.600 0.315 0.000 1.243 75 S CA -1.228 57.197 58.200 0.374 0.000 0.999 75 S CB 1.891 65.299 63.200 0.346 0.000 0.973 75 S HN 0.228 nan 8.310 nan 0.000 0.544 76 P HA -0.078 nan 4.420 nan 0.000 0.216 76 P C 1.590 178.941 177.300 0.086 0.000 1.150 76 P CA 0.483 63.586 63.100 0.004 0.000 0.837 76 P CB -0.022 31.589 31.700 -0.149 0.000 0.786 77 L N -1.215 120.054 121.223 0.076 0.000 2.046 77 L HA -0.187 4.153 4.340 0.000 0.000 0.208 77 L C 2.149 179.072 176.870 0.088 0.000 1.077 77 L CA 2.034 56.900 54.840 0.043 0.000 0.747 77 L CB -1.351 40.697 42.059 -0.018 0.000 0.896 77 L HN 0.034 nan 8.230 nan 0.000 0.432 78 H N -0.957 118.178 119.070 0.108 0.000 2.319 78 H HA -0.142 4.414 4.556 0.000 0.000 0.299 78 H C 2.241 177.723 175.328 0.256 0.000 1.092 78 H CA 2.390 58.516 56.048 0.130 0.000 1.302 78 H CB -0.124 29.645 29.762 0.012 0.000 1.373 78 H HN 0.334 nan 8.280 nan 0.000 0.497 79 I N -0.017 120.823 120.570 0.450 0.000 2.179 79 I HA -0.265 3.905 4.170 0.000 0.000 0.242 79 I C 2.628 178.845 176.117 0.166 0.000 1.088 79 I CA 1.007 62.488 61.300 0.302 0.000 1.357 79 I CB -0.284 37.810 38.000 0.157 0.000 1.051 79 I HN 0.327 nan 8.210 nan 0.000 0.409 80 A N 0.550 123.447 122.820 0.128 0.000 1.930 80 A HA -0.088 4.232 4.320 0.000 0.000 0.217 80 A C 2.513 180.147 177.584 0.083 0.000 1.175 80 A CA 1.635 53.719 52.037 0.078 0.000 0.627 80 A CB -0.761 18.269 19.000 0.050 0.000 0.815 80 A HN 0.422 nan 8.150 nan 0.000 0.443 81 A N -0.790 122.094 122.820 0.106 0.000 1.902 81 A HA -0.092 4.229 4.320 0.000 0.000 0.217 81 A C 2.492 180.158 177.584 0.137 0.000 1.181 81 A CA 2.153 54.250 52.037 0.100 0.000 0.623 81 A CB -0.912 18.144 19.000 0.093 0.000 0.818 81 A HN 0.552 nan 8.150 nan 0.000 0.443 82 S N -0.353 115.465 115.700 0.196 0.000 2.355 82 S HA 0.002 4.472 4.470 0.000 0.000 0.222 82 S C 2.166 176.835 174.600 0.115 0.000 1.031 82 S CA 1.425 59.746 58.200 0.202 0.000 0.993 82 S CB -0.498 62.812 63.200 0.183 0.000 0.859 82 S HN 0.843 nan 8.310 nan 0.000 0.453 83 A N 0.456 123.326 122.820 0.084 0.000 2.076 83 A HA 0.396 4.716 4.320 0.000 0.000 0.220 83 A C 1.493 179.097 177.584 0.034 0.000 1.160 83 A CA 1.388 53.451 52.037 0.042 0.000 0.653 83 A CB -1.527 17.488 19.000 0.026 0.000 0.801 83 A HN 1.525 nan 8.150 nan 0.000 0.455 87 E N 1.001 121.211 120.200 0.016 0.000 2.077 87 E HA -0.036 4.314 4.350 0.000 0.000 0.193 87 E C 2.092 178.702 176.600 0.018 0.000 0.989 87 E CA 0.776 57.187 56.400 0.017 0.000 0.800 87 E CB -0.066 29.645 29.700 0.019 0.000 0.746 87 E HN 0.439 nan 8.360 nan 0.000 0.452 88 I N 0.155 120.737 120.570 0.019 0.000 2.179 88 I HA -0.247 3.923 4.170 0.000 0.000 0.242 88 I C 2.375 178.501 176.117 0.015 0.000 1.088 88 I CA 0.659 61.971 61.300 0.020 0.000 1.357 88 I CB -0.273 37.740 38.000 0.022 0.000 1.051 88 I HN -0.063 nan 8.210 nan 0.000 0.409 89 V N 1.145 121.068 119.914 0.016 0.000 2.324 89 V HA -0.326 3.794 4.120 0.000 0.000 0.250 89 V C 2.551 178.648 176.094 0.005 0.000 1.060 89 V CA 2.089 64.396 62.300 0.011 0.000 1.042 89 V CB -0.639 31.192 31.823 0.012 0.000 0.650 89 V HN 0.389 nan 8.190 nan 0.000 0.450 90 K N 1.074 121.478 120.400 0.008 0.000 2.057 90 K HA -0.027 4.293 4.320 0.000 0.000 0.206 90 K C 2.008 178.611 176.600 0.006 0.000 1.050 90 K CA 1.824 58.115 56.287 0.007 0.000 0.935 90 K CB -0.746 31.761 32.500 0.011 0.000 0.715 90 K HN 0.371 nan 8.250 nan 0.000 0.439 91 A N 0.684 123.509 122.820 0.007 0.000 1.930 91 A HA -0.023 4.297 4.320 0.000 0.000 0.217 91 A C 2.254 179.836 177.584 -0.004 0.000 1.175 91 A CA 1.348 53.388 52.037 0.005 0.000 0.627 91 A CB -0.600 18.406 19.000 0.011 0.000 0.815 91 A HN 0.308 nan 8.150 nan 0.000 0.443 92 L N -0.620 120.599 121.223 -0.006 0.000 2.046 92 L HA -0.185 4.155 4.340 0.000 0.000 0.208 92 L C 2.567 179.427 176.870 -0.017 0.000 1.077 92 L CA 1.090 55.920 54.840 -0.017 0.000 0.747 92 L CB -0.546 41.504 42.059 -0.015 0.000 0.896 92 L HN 0.380 nan 8.230 nan 0.000 0.432 93 L N -1.144 120.074 121.223 -0.008 0.000 2.017 93 L HA -0.193 4.147 4.340 0.000 0.000 0.208 93 L C 2.562 179.431 176.870 -0.002 0.000 1.073 93 L CA 0.819 55.656 54.840 -0.004 0.000 0.745 93 L CB -0.611 41.447 42.059 -0.003 0.000 0.894 93 L HN 0.031 nan 8.230 nan 0.000 0.432 94 V N -0.175 119.739 119.914 -0.001 0.000 2.380 94 V HA -0.292 3.828 4.120 0.000 0.000 0.251 94 V C 2.120 178.211 176.094 -0.006 0.000 1.063 94 V CA 1.694 63.994 62.300 -0.000 0.000 1.055 94 V CB -0.455 31.369 31.823 0.001 0.000 0.657 94 V HN 0.308 nan 8.190 nan 0.000 0.455 95 K N -0.183 120.209 120.400 -0.014 0.000 2.476 95 K HA 0.282 4.602 4.320 0.000 0.000 0.196 95 K C 1.128 177.709 176.600 -0.033 0.000 1.025 95 K CA 0.660 56.932 56.287 -0.025 0.000 1.138 95 K CB -0.078 32.402 32.500 -0.034 0.000 0.860 95 K HN 0.509 nan 8.250 nan 0.000 0.515 96 G N -0.457 108.331 108.800 -0.019 0.000 2.132 96 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 96 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 96 G C 0.180 175.055 174.900 -0.042 0.000 1.000 96 G CA -0.039 45.053 45.100 -0.013 0.000 0.693 96 G HN 0.491 nan 8.290 nan 0.000 0.515 97 A N 0.461 123.254 122.820 -0.046 0.000 2.531 97 A HA 0.472 4.792 4.320 0.000 0.000 0.236 97 A C 0.557 178.170 177.584 0.049 0.000 1.062 97 A CA 0.052 52.051 52.037 -0.062 0.000 0.760 97 A CB 0.053 19.032 19.000 -0.035 0.000 0.995 97 A HN 0.514 nan 8.150 nan 0.000 0.501 98 H N 2.645 121.703 119.070 -0.019 0.000 2.944 98 H HA 0.182 4.738 4.556 0.000 0.000 0.278 98 H C 1.565 176.859 175.328 -0.057 0.000 1.083 98 H CA 0.251 56.284 56.048 -0.026 0.000 1.479 98 H CB 0.696 30.453 29.762 -0.009 0.000 1.486 98 H HN 0.515 nan 8.280 nan 0.000 0.493 99 V N 0.939 120.879 119.914 0.043 0.000 2.626 99 V HA -0.128 3.992 4.120 0.000 0.000 0.252 99 V C 1.044 177.096 176.094 -0.071 0.000 1.067 99 V CA 1.286 63.565 62.300 -0.035 0.000 1.081 99 V CB -0.007 31.789 31.823 -0.044 0.000 0.686 99 V HN 0.483 nan 8.190 nan 0.000 0.468 100 N N 1.425 120.093 118.700 -0.054 0.000 2.279 100 N HA 0.429 5.169 4.740 0.000 0.000 0.226 100 N C 0.607 176.097 175.510 -0.033 0.000 1.126 100 N CA 0.654 53.669 53.050 -0.058 0.000 0.846 100 N CB 0.599 39.051 38.487 -0.057 0.000 1.050 100 N HN 0.669 nan 8.380 nan 0.000 0.502 101 A N 0.805 123.617 122.820 -0.015 0.000 2.498 101 A HA 0.315 4.635 4.320 0.000 0.000 0.239 101 A C 0.619 178.285 177.584 0.137 0.000 1.068 101 A CA -0.158 51.925 52.037 0.077 0.000 0.766 101 A CB 0.258 19.345 19.000 0.145 0.000 1.003 101 A HN 0.097 nan 8.150 nan 0.000 0.497 102 V N 0.982 120.990 119.914 0.158 0.000 2.680 102 V HA 0.706 4.826 4.120 0.000 0.000 0.309 102 V C -0.247 175.842 176.094 -0.008 0.000 1.052 102 V CA -0.934 61.430 62.300 0.106 0.000 0.908 102 V CB 1.583 33.404 31.823 -0.003 0.000 1.001 102 V HN 1.078 nan 8.190 nan 0.000 0.431 103 N N 2.748 121.311 118.700 -0.228 0.000 2.593 103 N HA 0.234 4.974 4.740 0.000 0.000 0.304 103 N C 0.987 176.360 175.510 -0.228 0.000 1.296 103 N CA -0.205 52.614 53.050 -0.385 0.000 0.950 103 N CB 0.266 38.209 38.487 -0.908 0.000 1.127 103 N HN 0.853 nan 8.380 nan 0.000 0.587 104 Q N -1.578 118.143 119.800 -0.131 0.000 2.437 104 Q HA -0.105 4.235 4.340 0.000 0.000 0.210 104 Q C 0.179 176.166 176.000 -0.022 0.000 0.972 104 Q CA 1.483 57.295 55.803 0.014 0.000 0.903 104 Q CB -0.365 28.421 28.738 0.081 0.000 0.967 104 Q HN 0.644 nan 8.270 nan 0.000 0.486 105 N N -0.135 118.450 118.700 -0.192 0.000 2.322 105 N HA 0.110 4.850 4.740 0.000 0.000 0.194 105 N C 0.613 175.614 175.510 -0.849 0.000 1.126 105 N CA 0.828 53.720 53.050 -0.264 0.000 0.845 105 N CB 0.462 38.923 38.487 -0.044 0.000 0.976 105 N HN 0.475 nan 8.380 nan 0.000 0.475 106 G N -0.679 107.461 108.800 -1.099 0.000 2.179 106 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 106 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 106 G C 0.190 174.799 174.900 -0.485 0.000 0.977 106 G CA 0.372 44.930 45.100 -0.903 0.000 0.641 106 G HN 0.410 nan 8.290 nan 0.000 0.533 107 C N 2.089 121.095 119.300 -0.490 0.000 2.601 107 C HA 0.661 5.121 4.460 0.000 0.000 0.409 107 C C 1.383 176.372 174.990 -0.001 0.000 1.293 107 C CA 0.420 59.157 59.018 -0.469 0.000 2.101 107 C CB 0.327 27.688 27.740 -0.632 0.000 2.639 107 C HN 0.799 nan 8.230 nan 0.000 0.592 108 T N 0.767 115.440 114.554 0.198 0.000 2.936 108 T HA 0.349 4.699 4.350 0.000 0.000 0.282 108 T C -2.068 172.594 174.700 -0.064 0.000 1.003 108 T CA -1.504 60.628 62.100 0.054 0.000 1.005 108 T CB 1.199 70.067 68.868 -0.000 0.000 1.097 108 T HN 0.322 nan 8.240 nan 0.000 0.532 109 P HA -0.059 nan 4.420 nan 0.000 0.216 109 P C 1.645 178.925 177.300 -0.034 0.000 1.150 109 P CA 0.364 63.382 63.100 -0.136 0.000 0.837 109 P CB -0.045 31.518 31.700 -0.227 0.000 0.786 110 L N -1.254 119.901 121.223 -0.113 0.000 2.131 110 L HA -0.192 4.148 4.340 0.000 0.000 0.210 110 L C 2.066 178.826 176.870 -0.182 0.000 1.092 110 L CA 1.992 56.747 54.840 -0.141 0.000 0.759 110 L CB -1.260 40.686 42.059 -0.188 0.000 0.903 110 L HN 0.041 nan 8.230 nan 0.000 0.435 111 H N -2.370 116.568 119.070 -0.221 0.000 2.352 111 H HA -0.189 4.367 4.556 0.000 0.000 0.299 111 H C 1.727 176.860 175.328 -0.325 0.000 1.097 111 H CA 2.588 58.441 56.048 -0.325 0.000 1.311 111 H CB -0.185 29.245 29.762 -0.553 0.000 1.377 111 H HN 0.376 nan 8.280 nan 0.000 0.504 112 Y N -0.356 120.010 120.300 0.109 0.000 2.243 112 Y HA -0.010 4.541 4.550 0.000 0.000 0.293 112 Y C 2.617 178.545 175.900 0.047 0.000 1.124 112 Y CA 0.673 58.829 58.100 0.093 0.000 1.159 112 Y CB -0.734 37.799 38.460 0.121 0.000 1.008 112 Y HN 0.219 nan 8.280 nan 0.000 0.527 113 A N 0.286 123.181 122.820 0.126 0.000 1.908 113 A HA -0.179 4.141 4.320 0.000 0.000 0.218 113 A C 2.465 180.039 177.584 -0.016 0.000 1.181 113 A CA 2.168 54.229 52.037 0.039 0.000 0.627 113 A CB -1.256 17.742 19.000 -0.003 0.000 0.818 113 A HN 0.399 nan 8.150 nan 0.000 0.445 114 A N -0.830 121.976 122.820 -0.024 0.000 1.873 114 A HA -0.094 4.226 4.320 0.000 0.000 0.215 114 A C 2.516 180.097 177.584 -0.006 0.000 1.186 114 A CA 2.231 54.248 52.037 -0.032 0.000 0.616 114 A CB -1.106 17.869 19.000 -0.041 0.000 0.823 114 A HN 0.667 nan 8.150 nan 0.000 0.442 115 S N -0.144 115.575 115.700 0.031 0.000 2.370 115 S HA -0.177 4.293 4.470 0.000 0.000 0.226 115 S C 1.641 176.272 174.600 0.053 0.000 1.033 115 S CA 1.848 60.084 58.200 0.061 0.000 1.011 115 S CB -0.313 62.951 63.200 0.106 0.000 0.852 115 S HN 0.591 nan 8.310 nan 0.000 0.457 116 K N 0.668 121.102 120.400 0.057 0.000 2.437 116 K HA 0.225 4.545 4.320 0.000 0.000 0.198 116 K C 0.266 176.838 176.600 -0.046 0.000 1.024 116 K CA 0.129 56.436 56.287 0.033 0.000 1.148 116 K CB 0.042 32.589 32.500 0.078 0.000 0.860 116 K HN 0.326 nan 8.250 nan 0.000 0.515 117 N N 1.922 120.552 118.700 -0.117 0.000 2.780 117 N HA -0.131 4.609 4.740 0.000 0.000 0.248 117 N C -1.276 173.946 175.510 -0.480 0.000 1.102 117 N CA 0.384 53.247 53.050 -0.313 0.000 0.697 117 N CB -0.461 37.932 38.487 -0.156 0.000 1.028 117 N HN 0.141 nan 8.380 nan 0.000 0.554 118 R N 0.607 120.925 120.500 -0.304 0.000 3.235 118 R HA 0.171 4.511 4.340 0.000 0.000 0.232 118 R C 0.831 177.008 176.300 -0.205 0.000 1.475 118 R CA -0.253 55.731 56.100 -0.194 0.000 1.405 118 R CB -0.464 29.800 30.300 -0.058 0.000 1.266 118 R HN 0.523 nan 8.270 nan 0.000 0.650 119 H N 0.592 119.664 119.070 0.004 0.000 2.319 119 H HA -0.155 4.401 4.556 0.000 0.000 0.299 119 H C 1.855 177.183 175.328 0.000 0.000 1.092 119 H CA 1.887 57.934 56.048 -0.000 0.000 1.302 119 H CB 0.353 30.108 29.762 -0.012 0.000 1.373 119 H HN 0.527 nan 8.280 nan 0.000 0.497 120 E N 0.887 121.163 120.200 0.127 0.000 2.077 120 E HA -0.170 4.180 4.350 0.000 0.000 0.193 120 E C 2.024 178.644 176.600 0.033 0.000 0.989 120 E CA 1.183 57.625 56.400 0.070 0.000 0.800 120 E CB -0.072 29.662 29.700 0.056 0.000 0.746 120 E HN 0.480 nan 8.360 nan 0.000 0.452 121 I N 0.834 121.414 120.570 0.016 0.000 2.315 121 I HA -0.218 3.952 4.170 0.000 0.000 0.248 121 I C 2.553 178.656 176.117 -0.023 0.000 1.117 121 I CA 0.847 62.146 61.300 -0.002 0.000 1.404 121 I CB -0.247 37.755 38.000 0.002 0.000 1.071 121 I HN 0.163 nan 8.210 nan 0.000 0.419 122 A N 0.377 123.182 122.820 -0.024 0.000 1.902 122 A HA -0.151 4.169 4.320 0.000 0.000 0.217 122 A C 2.423 179.949 177.584 -0.098 0.000 1.181 122 A CA 1.688 53.693 52.037 -0.053 0.000 0.623 122 A CB -0.912 18.072 19.000 -0.027 0.000 0.818 122 A HN 0.227 nan 8.150 nan 0.000 0.443 123 V N -0.032 119.855 119.914 -0.045 0.000 2.295 123 V HA -0.330 3.790 4.120 0.000 0.000 0.246 123 V C 2.656 178.692 176.094 -0.096 0.000 1.049 123 V CA 2.267 64.524 62.300 -0.071 0.000 1.024 123 V CB -0.722 31.137 31.823 0.061 0.000 0.648 123 V HN 0.574 nan 8.190 nan 0.000 0.447 124 M N -0.781 118.793 119.600 -0.043 0.000 2.080 124 M HA -0.216 4.264 4.480 0.000 0.000 0.260 124 M C 2.203 178.461 176.300 -0.071 0.000 1.068 124 M CA 1.998 57.276 55.300 -0.037 0.000 1.109 124 M CB -0.544 32.046 32.600 -0.015 0.000 1.342 124 M HN 0.282 nan 8.290 nan 0.000 0.405 125 L N -0.173 120.995 121.223 -0.091 0.000 2.046 125 L HA -0.229 4.111 4.340 0.000 0.000 0.208 125 L C 2.349 179.124 176.870 -0.159 0.000 1.077 125 L CA 1.203 55.979 54.840 -0.107 0.000 0.747 125 L CB -0.652 41.344 42.059 -0.105 0.000 0.896 125 L HN 0.328 nan 8.230 nan 0.000 0.432 126 L N -0.864 120.187 121.223 -0.286 0.000 2.093 126 L HA -0.144 4.196 4.340 0.000 0.000 0.208 126 L C 2.687 179.373 176.870 -0.307 0.000 1.085 126 L CA 0.849 55.422 54.840 -0.445 0.000 0.755 126 L CB -0.478 40.921 42.059 -1.101 0.000 0.904 126 L HN 0.210 nan 8.230 nan 0.000 0.435 127 E N 0.241 120.309 120.200 -0.220 0.000 2.153 127 E HA -0.141 4.209 4.350 0.000 0.000 0.194 127 E C 2.061 178.657 176.600 -0.008 0.000 0.988 127 E CA 1.244 57.638 56.400 -0.011 0.000 0.811 127 E CB -0.255 29.467 29.700 0.038 0.000 0.746 127 E HN 0.500 nan 8.360 nan 0.000 0.466 128 G N -0.377 108.399 108.800 -0.041 0.000 2.920 128 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 128 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 128 G C 1.008 175.894 174.900 -0.023 0.000 1.159 128 G CA 0.410 45.498 45.100 -0.021 0.000 0.784 128 G HN 0.378 nan 8.290 nan 0.000 0.535 129 G N -1.343 107.436 108.800 -0.034 0.000 2.144 129 G HA2 0.148 4.108 3.960 0.000 0.000 0.218 129 G HA3 0.148 4.108 3.960 0.000 0.000 0.218 129 G C 0.502 175.374 174.900 -0.047 0.000 0.988 129 G CA 0.084 45.168 45.100 -0.027 0.000 0.659 129 G HN 1.297 nan 8.290 nan 0.000 0.522 130 A N -0.003 122.772 122.820 -0.075 0.000 2.498 130 A HA 0.490 4.810 4.320 0.000 0.000 0.239 130 A C 0.708 178.250 177.584 -0.069 0.000 1.068 130 A CA 0.572 52.559 52.037 -0.083 0.000 0.766 130 A CB 0.231 19.162 19.000 -0.114 0.000 1.003 130 A HN 0.926 nan 8.150 nan 0.000 0.497 131 N N 3.274 121.938 118.700 -0.059 0.000 2.406 131 N HA 0.126 4.866 4.740 0.000 0.000 0.265 131 N C -1.152 174.324 175.510 -0.057 0.000 1.203 131 N CA -1.959 51.066 53.050 -0.043 0.000 0.945 131 N CB 0.767 39.234 38.487 -0.034 0.000 1.165 131 N HN 0.360 nan 8.380 nan 0.000 0.485 132 P HA -0.079 nan 4.420 nan 0.000 0.222 132 P C -0.262 177.015 177.300 -0.039 0.000 1.147 132 P CA 1.017 64.096 63.100 -0.036 0.000 0.790 132 P CB 0.449 32.166 31.700 0.028 0.000 0.780 133 D N -0.192 120.199 120.400 -0.015 0.000 2.325 133 D HA 0.207 4.847 4.640 0.000 0.000 0.225 133 D C 0.816 177.121 176.300 0.010 0.000 1.096 133 D CA -0.059 53.945 54.000 0.006 0.000 0.844 133 D CB -0.283 40.529 40.800 0.021 0.000 0.925 133 D HN 0.136 nan 8.370 nan 0.000 0.513 134 A N 0.868 123.676 122.820 -0.021 0.000 2.531 134 A HA 0.103 4.423 4.320 0.000 0.000 0.236 134 A C 0.462 178.118 177.584 0.120 0.000 1.062 134 A CA 0.397 52.452 52.037 0.030 0.000 0.760 134 A CB 0.311 19.323 19.000 0.021 0.000 0.995 134 A HN -0.004 nan 8.150 nan 0.000 0.501 135 K N 1.425 121.900 120.400 0.126 0.000 2.292 135 K HA 0.355 4.675 4.320 0.000 0.000 0.257 135 K C -0.624 175.994 176.600 0.030 0.000 0.940 135 K CA -0.776 55.577 56.287 0.111 0.000 0.811 135 K CB 1.511 34.040 32.500 0.048 0.000 1.120 135 K HN 0.874 nan 8.250 nan 0.000 0.428 136 D N 0.217 120.564 120.400 -0.088 0.000 2.425 136 D HA -0.012 4.628 4.640 0.000 0.000 0.274 136 D C 0.661 176.883 176.300 -0.130 0.000 1.242 136 D CA 0.170 53.997 54.000 -0.289 0.000 1.060 136 D CB 0.265 40.748 40.800 -0.529 0.000 1.112 136 D HN 0.579 nan 8.370 nan 0.000 0.561 137 H N -2.292 116.643 119.070 -0.226 0.000 2.545 137 H HA -0.033 4.523 4.556 0.000 0.000 0.282 137 H C 0.094 175.072 175.328 -0.583 0.000 1.020 137 H CA 0.499 56.323 56.048 -0.374 0.000 1.243 137 H CB 0.038 29.530 29.762 -0.450 0.000 1.377 137 H HN 0.287 nan 8.280 nan 0.000 0.581 138 Y N 0.070 120.373 120.300 0.005 0.000 2.681 138 Y HA 0.084 4.635 4.550 0.000 0.000 0.267 138 Y C 0.142 175.993 175.900 -0.082 0.000 1.166 138 Y CA -0.690 57.389 58.100 -0.034 0.000 1.209 138 Y CB 0.266 38.695 38.460 -0.052 0.000 1.161 138 Y HN 0.057 nan 8.280 nan 0.000 0.534 139 D N -0.132 120.250 120.400 -0.029 0.000 2.911 139 D HA -0.189 4.451 4.640 0.000 0.000 0.227 139 D C 0.305 176.524 176.300 -0.135 0.000 1.164 139 D CA 1.078 55.049 54.000 -0.048 0.000 0.782 139 D CB -0.871 39.910 40.800 -0.032 0.000 1.094 139 D HN 0.375 nan 8.370 nan 0.000 0.425 140 A N 0.026 122.749 122.820 -0.163 0.000 2.293 140 A HA 0.677 4.997 4.320 0.000 0.000 0.302 140 A C 0.956 178.559 177.584 0.032 0.000 1.119 140 A CA 0.297 52.117 52.037 -0.363 0.000 0.823 140 A CB 1.094 19.945 19.000 -0.248 0.000 1.097 140 A HN 0.186 nan 8.150 nan 0.000 0.491 141 T N -2.001 112.671 114.554 0.195 0.000 2.919 141 T HA 0.616 4.966 4.350 0.000 0.000 0.282 141 T C 1.216 176.017 174.700 0.168 0.000 1.020 141 T CA 0.006 62.279 62.100 0.289 0.000 0.994 141 T CB 1.204 70.246 68.868 0.291 0.000 1.180 141 T HN 1.220 nan 8.240 nan 0.000 0.566 142 A N 0.281 122.998 122.820 -0.172 0.000 1.933 142 A HA -0.013 4.307 4.320 0.000 0.000 0.218 142 A C 2.324 179.924 177.584 0.026 0.000 1.175 142 A CA 1.708 53.660 52.037 -0.142 0.000 0.628 142 A CB -1.044 17.815 19.000 -0.235 0.000 0.814 142 A HN 0.900 nan 8.150 nan 0.000 0.444 143 M N -1.228 118.403 119.600 0.051 0.000 2.213 143 M HA -0.162 4.318 4.480 0.000 0.000 0.263 143 M C 1.996 178.317 176.300 0.035 0.000 1.062 143 M CA 1.485 56.809 55.300 0.040 0.000 1.105 143 M CB -0.421 32.185 32.600 0.009 0.000 1.385 143 M HN 0.581 nan 8.290 nan 0.000 0.417 144 H N -0.285 118.820 119.070 0.058 0.000 2.353 144 H HA -0.103 4.453 4.556 0.000 0.000 0.300 144 H C 2.148 177.512 175.328 0.060 0.000 1.090 144 H CA 1.290 57.378 56.048 0.067 0.000 1.327 144 H CB -0.087 29.720 29.762 0.075 0.000 1.383 144 H HN 0.354 nan 8.280 nan 0.000 0.508 145 R N 0.665 121.283 120.500 0.198 0.000 2.062 145 R HA -0.021 4.319 4.340 0.000 0.000 0.231 145 R C 2.496 178.848 176.300 0.085 0.000 1.136 145 R CA 1.060 57.234 56.100 0.123 0.000 0.948 145 R CB -0.861 29.498 30.300 0.097 0.000 0.845 145 R HN 0.280 nan 8.270 nan 0.000 0.430 146 A N 1.181 124.043 122.820 0.070 0.000 1.898 146 A HA -0.043 4.277 4.320 0.000 0.000 0.216 146 A C 2.396 180.016 177.584 0.060 0.000 1.181 146 A CA 1.804 53.875 52.037 0.056 0.000 0.620 146 A CB -0.587 18.446 19.000 0.054 0.000 0.819 146 A HN 0.357 nan 8.150 nan 0.000 0.442 147 A N -0.026 122.831 122.820 0.062 0.000 1.877 147 A HA 0.141 4.461 4.320 0.000 0.000 0.216 147 A C 2.527 180.145 177.584 0.057 0.000 1.186 147 A CA 2.192 54.263 52.037 0.058 0.000 0.620 147 A CB -1.097 17.922 19.000 0.032 0.000 0.822 147 A HN 1.078 nan 8.150 nan 0.000 0.443 148 A N -0.305 122.554 122.820 0.066 0.000 1.902 148 A HA -0.170 4.151 4.320 0.000 0.000 0.217 148 A C 2.074 179.689 177.584 0.052 0.000 1.181 148 A CA 1.864 53.940 52.037 0.064 0.000 0.623 148 A CB -0.393 18.653 19.000 0.078 0.000 0.818 148 A HN 0.543 nan 8.150 nan 0.000 0.443 149 K N -1.751 118.680 120.400 0.051 0.000 2.418 149 K HA 0.208 4.528 4.320 0.000 0.000 0.195 149 K C 0.903 177.525 176.600 0.035 0.000 1.035 149 K CA 0.481 56.793 56.287 0.042 0.000 1.003 149 K CB -0.012 32.514 32.500 0.043 0.000 0.793 149 K HN 0.701 nan 8.250 nan 0.000 0.494 150 G N 2.206 111.028 108.800 0.037 0.000 2.171 150 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 150 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 150 G C -0.656 174.258 174.900 0.022 0.000 1.039 150 G CA -0.409 44.709 45.100 0.029 0.000 0.759 150 G HN 0.208 nan 8.290 nan 0.000 0.501 151 N N 0.825 119.543 118.700 0.031 0.000 3.034 151 N HA 0.292 5.032 4.740 0.000 0.000 0.265 151 N C 1.683 177.204 175.510 0.018 0.000 1.166 151 N CA -0.344 52.728 53.050 0.035 0.000 1.081 151 N CB 0.813 39.322 38.487 0.037 0.000 1.378 151 N HN 0.388 nan 8.380 nan 0.000 0.520 152 L N 0.960 122.158 121.223 -0.041 0.000 1.970 152 L HA -0.200 4.140 4.340 0.000 0.000 0.212 152 L C 2.229 178.916 176.870 -0.305 0.000 1.071 152 L CA 1.609 56.358 54.840 -0.152 0.000 0.751 152 L CB 0.007 41.922 42.059 -0.240 0.000 0.889 152 L HN 0.396 nan 8.230 nan 0.000 0.432 153 K N -0.559 119.652 120.400 -0.314 0.000 2.152 153 K HA -0.276 4.045 4.320 0.000 0.000 0.206 153 K C 2.071 178.642 176.600 -0.049 0.000 1.048 153 K CA 1.770 57.828 56.287 -0.382 0.000 0.933 153 K CB -0.090 32.157 32.500 -0.421 0.000 0.721 153 K HN 0.136 nan 8.250 nan 0.000 0.447 154 M N 0.333 120.015 119.600 0.137 0.000 2.229 154 M HA -0.093 4.387 4.480 0.000 0.000 0.264 154 M C 1.538 177.924 176.300 0.143 0.000 1.063 154 M CA 1.332 56.742 55.300 0.183 0.000 1.114 154 M CB 0.052 32.709 32.600 0.095 0.000 1.387 154 M HN 0.004 nan 8.290 nan 0.000 0.420 155 V N -0.164 119.822 119.914 0.120 0.000 2.358 155 V HA -0.301 3.819 4.120 0.000 0.000 0.246 155 V C 2.238 178.520 176.094 0.314 0.000 1.047 155 V CA 2.077 64.500 62.300 0.204 0.000 1.035 155 V CB -1.158 30.806 31.823 0.234 0.000 0.658 155 V HN 0.558 nan 8.190 nan 0.000 0.452 156 H N -0.454 118.598 119.070 -0.031 0.000 2.319 156 H HA -0.173 4.384 4.556 0.000 0.000 0.297 156 H C 2.415 177.834 175.328 0.153 0.000 1.097 156 H CA 1.906 57.938 56.048 -0.026 0.000 1.285 156 H CB -0.051 29.565 29.762 -0.244 0.000 1.368 156 H HN 0.343 nan 8.280 nan 0.000 0.495 157 I N 0.815 121.546 120.570 0.269 0.000 2.163 157 I HA -0.300 3.870 4.170 0.000 0.000 0.243 157 I C 2.375 178.744 176.117 0.421 0.000 1.085 157 I CA 1.051 62.541 61.300 0.318 0.000 1.347 157 I CB -0.237 37.917 38.000 0.257 0.000 1.044 157 I HN 0.183 nan 8.210 nan 0.000 0.408 158 L N -0.208 121.197 121.223 0.304 0.000 2.042 158 L HA -0.247 4.093 4.340 0.000 0.000 0.210 158 L C 2.513 179.548 176.870 0.275 0.000 1.076 158 L CA 1.005 56.003 54.840 0.264 0.000 0.749 158 L CB -0.546 41.609 42.059 0.160 0.000 0.893 158 L HN 0.287 nan 8.230 nan 0.000 0.432 159 L N -0.897 120.495 121.223 0.281 0.000 2.083 159 L HA -0.250 4.090 4.340 0.000 0.000 0.209 159 L C 2.494 179.469 176.870 0.174 0.000 1.083 159 L CA 1.905 56.871 54.840 0.211 0.000 0.752 159 L CB -0.996 41.221 42.059 0.263 0.000 0.899 159 L HN 0.257 nan 8.230 nan 0.000 0.433 160 F N -0.588 119.408 119.950 0.076 0.000 2.216 160 F HA -0.252 4.275 4.527 0.000 0.000 0.300 160 F C 1.656 177.321 175.800 -0.223 0.000 1.085 160 F CA 1.283 59.237 58.000 -0.077 0.000 1.326 160 F CB -0.140 38.791 39.000 -0.116 0.000 1.027 160 F HN 0.044 nan 8.300 nan 0.000 0.497 161 Y N 1.543 121.886 120.300 0.072 0.000 2.583 161 Y HA 0.201 4.751 4.550 0.000 0.000 0.294 161 Y C 0.342 176.211 175.900 -0.052 0.000 1.170 161 Y CA -0.703 57.378 58.100 -0.031 0.000 1.265 161 Y CB -0.373 38.130 38.460 0.072 0.000 1.119 161 Y HN -0.081 nan 8.280 nan 0.000 0.522 162 K N -1.742 118.662 120.400 0.007 0.000 3.192 162 K HA -0.210 4.110 4.320 0.000 0.000 0.278 162 K C 0.149 176.767 176.600 0.030 0.000 1.164 162 K CA 0.788 57.071 56.287 -0.006 0.000 0.816 162 K CB -2.194 30.281 32.500 -0.041 0.000 1.256 162 K HN 0.343 nan 8.250 nan 0.000 0.497 163 A N 0.859 123.719 122.820 0.066 0.000 2.445 163 A HA 0.399 4.719 4.320 0.000 0.000 0.242 163 A C 0.562 178.164 177.584 0.029 0.000 1.075 163 A CA 0.097 52.165 52.037 0.052 0.000 0.777 163 A CB 0.421 19.463 19.000 0.070 0.000 1.013 163 A HN 0.269 nan 8.150 nan 0.000 0.493 164 S N 0.195 115.908 115.700 0.022 0.000 2.580 164 S HA 0.350 4.820 4.470 0.000 0.000 0.274 164 S C 1.472 176.075 174.600 0.006 0.000 1.329 164 S CA 0.206 58.413 58.200 0.012 0.000 1.036 164 S CB 1.068 64.281 63.200 0.022 0.000 0.919 164 S HN 0.958 nan 8.310 nan 0.000 0.515 165 T N -1.257 113.290 114.554 -0.012 0.000 3.023 165 T HA 0.176 4.526 4.350 0.000 0.000 0.253 165 T C 0.497 175.180 174.700 -0.028 0.000 1.038 165 T CA -0.141 61.940 62.100 -0.033 0.000 0.962 165 T CB -0.057 68.779 68.868 -0.053 0.000 1.018 165 T HN 0.421 nan 8.240 nan 0.000 0.521 166 N N 1.175 119.877 118.700 0.004 0.000 2.275 166 N HA 0.353 5.093 4.740 0.000 0.000 0.236 166 N C -0.331 175.222 175.510 0.071 0.000 1.154 166 N CA -0.165 52.902 53.050 0.029 0.000 0.866 166 N CB 0.627 39.131 38.487 0.029 0.000 1.093 166 N HN 0.490 nan 8.380 nan 0.000 0.515 167 I N 1.402 122.028 120.570 0.094 0.000 2.556 167 I HA -0.014 4.156 4.170 0.000 0.000 0.284 167 I C 0.635 176.905 176.117 0.256 0.000 1.114 167 I CA 0.222 61.621 61.300 0.165 0.000 1.418 167 I CB 0.586 38.707 38.000 0.202 0.000 1.394 167 I HN -0.170 nan 8.210 nan 0.000 0.552 168 Q N 5.020 124.931 119.800 0.184 0.000 2.271 168 Q HA 0.181 4.521 4.340 0.000 0.000 0.258 168 Q C -0.607 175.450 176.000 0.094 0.000 0.936 168 Q CA -0.933 54.971 55.803 0.168 0.000 0.909 168 Q CB 1.650 30.441 28.738 0.087 0.000 1.253 168 Q HN 0.592 nan 8.270 nan 0.000 0.440 169 D N 0.275 120.703 120.400 0.046 0.000 2.414 169 D HA -0.057 4.583 4.640 0.000 0.000 0.259 169 D C 1.084 177.380 176.300 -0.006 0.000 1.269 169 D CA -0.142 53.813 54.000 -0.075 0.000 1.028 169 D CB 0.180 40.875 40.800 -0.176 0.000 1.093 169 D HN 0.553 nan 8.370 nan 0.000 0.545 170 T N -3.633 110.931 114.554 0.015 0.000 3.051 170 T HA -0.098 4.252 4.350 0.000 0.000 0.269 170 T C 0.994 175.707 174.700 0.022 0.000 1.127 170 T CA 0.891 63.009 62.100 0.030 0.000 1.107 170 T CB -0.448 68.463 68.868 0.072 0.000 0.898 170 T HN 0.518 nan 8.240 nan 0.000 0.517 171 E N 0.682 120.887 120.200 0.008 0.000 2.465 171 E HA 0.370 4.720 4.350 0.000 0.000 0.191 171 E C 1.465 178.033 176.600 -0.053 0.000 1.053 171 E CA 0.024 56.415 56.400 -0.015 0.000 0.869 171 E CB -0.083 29.607 29.700 -0.018 0.000 0.977 171 E HN 0.616 nan 8.360 nan 0.000 0.483 172 G N 1.826 110.600 108.800 -0.044 0.000 2.155 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 172 G C -0.033 174.774 174.900 -0.156 0.000 0.983 172 G CA -0.113 44.947 45.100 -0.066 0.000 0.676 172 G HN 0.192 nan 8.290 nan 0.000 0.528 173 N N 1.311 119.931 118.700 -0.135 0.000 2.514 173 N HA 0.475 5.215 4.740 0.000 0.000 0.277 173 N C 0.837 176.466 175.510 0.199 0.000 1.126 173 N CA 0.809 53.756 53.050 -0.172 0.000 0.978 173 N CB 1.286 39.751 38.487 -0.038 0.000 1.106 173 N HN 0.593 nan 8.380 nan 0.000 0.461 174 T N -1.329 113.440 114.554 0.359 0.000 2.897 174 T HA 0.379 4.729 4.350 0.000 0.000 0.278 174 T C -1.842 172.864 174.700 0.009 0.000 0.981 174 T CA -1.759 60.470 62.100 0.214 0.000 0.973 174 T CB 1.648 70.615 68.868 0.163 0.000 1.092 174 T HN 0.080 nan 8.240 nan 0.000 0.543 175 P HA -0.046 nan 4.420 nan 0.000 0.218 175 P C 1.633 178.901 177.300 -0.054 0.000 1.148 175 P CA 0.312 63.248 63.100 -0.273 0.000 0.822 175 P CB -0.049 31.478 31.700 -0.289 0.000 0.784 176 L N -1.025 120.169 121.223 -0.049 0.000 2.046 176 L HA -0.198 4.142 4.340 0.000 0.000 0.208 176 L C 2.097 178.933 176.870 -0.057 0.000 1.077 176 L CA 2.065 56.863 54.840 -0.069 0.000 0.747 176 L CB -1.450 40.528 42.059 -0.135 0.000 0.896 176 L HN 0.036 nan 8.230 nan 0.000 0.432 177 H N -1.431 117.633 119.070 -0.011 0.000 2.319 177 H HA -0.206 4.350 4.556 0.000 0.000 0.297 177 H C 2.010 177.349 175.328 0.019 0.000 1.097 177 H CA 2.170 58.224 56.048 0.010 0.000 1.285 177 H CB -0.308 29.473 29.762 0.032 0.000 1.368 177 H HN 0.197 nan 8.280 nan 0.000 0.495 178 L N 0.252 121.577 121.223 0.171 0.000 2.046 178 L HA -0.141 4.199 4.340 0.000 0.000 0.208 178 L C 2.583 179.496 176.870 0.072 0.000 1.077 178 L CA 1.812 56.722 54.840 0.115 0.000 0.747 178 L CB -1.200 40.932 42.059 0.123 0.000 0.896 178 L HN 0.357 nan 8.230 nan 0.000 0.432 179 A N -1.716 121.134 122.820 0.051 0.000 1.902 179 A HA -0.223 4.097 4.320 0.000 0.000 0.217 179 A C 2.482 180.084 177.584 0.030 0.000 1.181 179 A CA 1.792 53.852 52.037 0.038 0.000 0.623 179 A CB -1.249 17.770 19.000 0.033 0.000 0.818 179 A HN 0.529 nan 8.150 nan 0.000 0.443 180 C N -0.759 118.553 119.300 0.019 0.000 2.429 180 C HA -0.089 4.371 4.460 0.000 0.000 0.277 180 C C 2.452 177.459 174.990 0.028 0.000 1.262 180 C CA 1.296 60.320 59.018 0.010 0.000 1.733 180 C CB -1.258 26.473 27.740 -0.014 0.000 2.010 180 C HN 0.807 nan 8.230 nan 0.000 0.483 181 D N 0.349 120.778 120.400 0.048 0.000 2.178 181 D HA -0.116 4.524 4.640 0.000 0.000 0.201 181 D C 1.809 178.132 176.300 0.038 0.000 0.980 181 D CA 1.070 55.100 54.000 0.050 0.000 0.842 181 D CB -0.085 40.755 40.800 0.067 0.000 0.948 181 D HN 0.562 nan 8.370 nan 0.000 0.472 182 E N -0.233 119.990 120.200 0.038 0.000 2.501 182 E HA 0.071 4.421 4.350 0.000 0.000 0.200 182 E C -0.449 176.167 176.600 0.027 0.000 1.016 182 E CA -0.013 56.406 56.400 0.032 0.000 0.921 182 E CB 0.447 30.168 29.700 0.035 0.000 1.034 182 E HN 0.328 nan 8.360 nan 0.000 0.468 183 E N 1.123 121.338 120.200 0.025 0.000 2.513 183 E HA -0.184 4.166 4.350 0.000 0.000 0.257 183 E C -0.497 176.116 176.600 0.022 0.000 1.098 183 E CA 0.152 56.564 56.400 0.020 0.000 0.752 183 E CB -0.710 29.000 29.700 0.017 0.000 1.324 183 E HN 0.110 nan 8.360 nan 0.000 0.403 184 R N 0.782 121.298 120.500 0.026 0.000 2.893 184 R HA 0.119 4.459 4.340 0.000 0.000 0.243 184 R C 1.150 177.469 176.300 0.032 0.000 1.481 184 R CA -0.057 56.061 56.100 0.030 0.000 1.250 184 R CB 0.115 30.437 30.300 0.037 0.000 1.213 184 R HN 0.027 nan 8.270 nan 0.000 0.609 185 V N 1.818 121.748 119.914 0.027 0.000 2.261 185 V HA -0.291 3.829 4.120 0.000 0.000 0.246 185 V C 1.668 177.789 176.094 0.046 0.000 1.047 185 V CA 1.864 64.181 62.300 0.029 0.000 1.015 185 V CB -0.188 31.648 31.823 0.022 0.000 0.642 185 V HN 0.473 nan 8.190 nan 0.000 0.446 186 E N 0.115 120.344 120.200 0.047 0.000 2.110 186 E HA -0.206 4.144 4.350 0.000 0.000 0.193 186 E C 2.139 178.812 176.600 0.122 0.000 0.988 186 E CA 1.251 57.693 56.400 0.071 0.000 0.804 186 E CB -0.282 29.441 29.700 0.039 0.000 0.745 186 E HN 0.655 nan 8.360 nan 0.000 0.458 187 E N 0.409 120.670 120.200 0.102 0.000 2.072 187 E HA -0.083 4.267 4.350 0.000 0.000 0.191 187 E C 1.960 178.653 176.600 0.155 0.000 0.985 187 E CA 1.185 57.675 56.400 0.151 0.000 0.801 187 E CB -0.338 29.424 29.700 0.103 0.000 0.750 187 E HN 0.294 nan 8.360 nan 0.000 0.452 188 A N 1.303 124.173 122.820 0.083 0.000 1.908 188 A HA -0.266 4.054 4.320 0.000 0.000 0.218 188 A C 1.899 179.505 177.584 0.036 0.000 1.181 188 A CA 1.794 53.852 52.037 0.036 0.000 0.627 188 A CB -0.352 18.652 19.000 0.007 0.000 0.818 188 A HN 0.096 nan 8.150 nan 0.000 0.445 189 K N -1.731 118.710 120.400 0.067 0.000 2.057 189 K HA -0.066 4.254 4.320 0.000 0.000 0.206 189 K C 1.842 178.491 176.600 0.082 0.000 1.050 189 K CA 1.375 57.696 56.287 0.057 0.000 0.935 189 K CB -0.368 32.173 32.500 0.068 0.000 0.715 189 K HN 0.453 nan 8.250 nan 0.000 0.439 190 F N 2.385 122.340 119.950 0.009 0.000 2.095 190 F HA -0.192 4.335 4.527 0.000 0.000 0.298 190 F C 1.849 177.636 175.800 -0.021 0.000 1.104 190 F CA 1.313 59.313 58.000 0.000 0.000 1.232 190 F CB -0.320 38.715 39.000 0.059 0.000 0.987 190 F HN -0.104 nan 8.300 nan 0.000 0.475 191 L N -0.835 120.369 121.223 -0.032 0.000 2.012 191 L HA -0.255 4.085 4.340 0.000 0.000 0.210 191 L C 2.420 179.169 176.870 -0.202 0.000 1.073 191 L CA 1.272 56.024 54.840 -0.146 0.000 0.748 191 L CB -0.912 41.128 42.059 -0.031 0.000 0.891 191 L HN -0.003 nan 8.230 nan 0.000 0.431 192 V N -0.708 119.120 119.914 -0.142 0.000 2.332 192 V HA -0.320 3.800 4.120 0.000 0.000 0.248 192 V C 2.512 178.510 176.094 -0.160 0.000 1.055 192 V CA 2.390 64.607 62.300 -0.139 0.000 1.038 192 V CB -0.765 30.992 31.823 -0.110 0.000 0.651 192 V HN 0.479 nan 8.190 nan 0.000 0.450 193 T N -0.771 113.672 114.554 -0.185 0.000 2.849 193 T HA -0.174 4.176 4.350 0.000 0.000 0.270 193 T C 1.566 176.106 174.700 -0.266 0.000 1.066 193 T CA 1.113 63.094 62.100 -0.198 0.000 1.130 193 T CB -0.204 68.549 68.868 -0.191 0.000 0.864 193 T HN 0.435 nan 8.240 nan 0.000 0.481 194 Q N -0.480 119.095 119.800 -0.375 0.000 2.220 194 Q HA 0.349 4.689 4.340 0.000 0.000 0.205 194 Q C 1.478 177.355 176.000 -0.205 0.000 0.865 194 Q CA 0.394 55.990 55.803 -0.345 0.000 0.960 194 Q CB 0.977 29.389 28.738 -0.543 0.000 1.097 194 Q HN 0.602 nan 8.270 nan 0.000 0.493 195 G N 0.431 109.134 108.800 -0.162 0.000 2.192 195 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 195 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 195 G C 0.366 175.213 174.900 -0.088 0.000 0.999 195 G CA -0.185 44.853 45.100 -0.103 0.000 0.659 195 G HN 0.510 nan 8.290 nan 0.000 0.503 196 A N 0.592 123.346 122.820 -0.111 0.000 2.520 196 A HA 0.604 4.924 4.320 0.000 0.000 0.245 196 A C 0.946 178.466 177.584 -0.107 0.000 1.072 196 A CA 1.281 53.260 52.037 -0.096 0.000 0.761 196 A CB 0.444 19.379 19.000 -0.107 0.000 1.004 196 A HN 1.737 nan 8.150 nan 0.000 0.499 197 S N 1.573 117.222 115.700 -0.085 0.000 2.545 197 S HA 0.328 4.798 4.470 0.000 0.000 0.275 197 S C 0.868 175.323 174.600 -0.241 0.000 1.299 197 S CA -0.138 57.995 58.200 -0.112 0.000 1.048 197 S CB -0.072 63.133 63.200 0.008 0.000 0.938 197 S HN 0.902 nan 8.310 nan 0.000 0.496 198 I N 2.156 122.443 120.570 -0.471 0.000 3.793 198 I HA 0.250 4.420 4.170 0.000 0.000 0.315 198 I C 0.188 175.958 176.117 -0.579 0.000 1.275 198 I CA 0.140 61.128 61.300 -0.519 0.000 1.214 198 I CB -0.313 37.358 38.000 -0.549 0.000 1.018 198 I HN 0.553 nan 8.210 nan 0.000 0.439 199 Y N 1.237 121.516 120.300 -0.036 0.000 2.481 199 Y HA 0.442 4.992 4.550 0.000 0.000 0.258 199 Y C 1.177 177.090 175.900 0.021 0.000 1.103 199 Y CA -1.055 57.040 58.100 -0.008 0.000 1.287 199 Y CB -0.120 38.339 38.460 -0.002 0.000 1.108 199 Y HN 0.048 nan 8.280 nan 0.000 0.529 200 I N 1.824 122.477 120.570 0.138 0.000 2.556 200 I HA 0.000 4.170 4.170 0.000 0.000 0.284 200 I C 0.128 176.383 176.117 0.230 0.000 1.114 200 I CA 0.266 61.670 61.300 0.174 0.000 1.418 200 I CB 0.604 38.708 38.000 0.172 0.000 1.394 200 I HN 0.129 nan 8.210 nan 0.000 0.552 201 E N 5.409 125.722 120.200 0.188 0.000 2.216 201 E HA 0.151 4.501 4.350 0.000 0.000 0.279 201 E C -0.517 176.140 176.600 0.094 0.000 0.997 201 E CA -0.720 55.788 56.400 0.179 0.000 0.817 201 E CB 1.070 30.834 29.700 0.107 0.000 1.096 201 E HN 0.558 nan 8.360 nan 0.000 0.393 202 N N 1.775 120.471 118.700 -0.006 0.000 2.381 202 N HA 0.020 4.760 4.740 0.000 0.000 0.289 202 N C 0.470 175.948 175.510 -0.054 0.000 1.288 202 N CA -0.255 52.694 53.050 -0.170 0.000 0.960 202 N CB 0.398 38.653 38.487 -0.387 0.000 1.116 202 N HN 0.233 nan 8.380 nan 0.000 0.557 203 K N -0.792 119.573 120.400 -0.058 0.000 2.439 203 K HA 0.006 4.326 4.320 0.000 0.000 0.197 203 K C 0.282 176.877 176.600 -0.008 0.000 1.041 203 K CA 0.809 57.084 56.287 -0.021 0.000 0.970 203 K CB -0.020 32.470 32.500 -0.017 0.000 0.773 203 K HN 0.566 nan 8.250 nan 0.000 0.479 204 E N 0.733 120.927 120.200 -0.009 0.000 2.419 204 E HA -0.009 4.341 4.350 0.000 0.000 0.190 204 E C -0.771 175.841 176.600 0.020 0.000 1.040 204 E CA -0.003 56.401 56.400 0.006 0.000 0.900 204 E CB 0.332 30.037 29.700 0.009 0.000 1.054 204 E HN 0.198 nan 8.360 nan 0.000 0.462 205 E N 0.493 120.707 120.200 0.023 0.000 2.868 205 E HA -0.211 4.139 4.350 0.000 0.000 0.278 205 E C -0.710 175.927 176.600 0.062 0.000 1.009 205 E CA 0.641 57.065 56.400 0.040 0.000 0.856 205 E CB -1.086 28.633 29.700 0.033 0.000 1.428 205 E HN 0.182 nan 8.360 nan 0.000 0.423 206 K N 0.891 121.340 120.400 0.082 0.000 2.221 206 K HA 0.376 4.696 4.320 0.000 0.000 0.258 206 K C 0.432 177.159 176.600 0.213 0.000 0.944 206 K CA -0.336 56.021 56.287 0.117 0.000 0.823 206 K CB 1.626 34.190 32.500 0.108 0.000 1.113 206 K HN 0.123 nan 8.250 nan 0.000 0.431 207 T N -0.998 113.646 114.554 0.150 0.000 2.754 207 T HA 0.154 4.504 4.350 0.000 0.000 0.286 207 T C -1.909 172.760 174.700 -0.051 0.000 0.997 207 T CA -1.527 60.633 62.100 0.099 0.000 0.982 207 T CB 0.719 69.596 68.868 0.014 0.000 1.027 207 T HN 0.188 nan 8.240 nan 0.000 0.529 208 P HA 0.033 nan 4.420 nan 0.000 0.219 208 P C 1.530 178.743 177.300 -0.144 0.000 1.150 208 P CA 0.293 63.169 63.100 -0.374 0.000 0.814 208 P CB -0.062 31.343 31.700 -0.492 0.000 0.787 209 L N -0.467 120.680 121.223 -0.127 0.000 2.046 209 L HA -0.171 4.169 4.340 0.000 0.000 0.208 209 L C 2.283 179.138 176.870 -0.025 0.000 1.077 209 L CA 1.909 56.706 54.840 -0.072 0.000 0.747 209 L CB -1.623 40.391 42.059 -0.076 0.000 0.896 209 L HN 0.032 nan 8.230 nan 0.000 0.432 210 Q N -1.650 118.149 119.800 -0.000 0.000 2.297 210 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 210 Q C 2.165 178.184 176.000 0.032 0.000 0.962 210 Q CA 0.797 56.615 55.803 0.024 0.000 0.879 210 Q CB 0.059 28.822 28.738 0.042 0.000 0.947 210 Q HN 0.352 nan 8.270 nan 0.000 0.462 211 V N 0.730 120.667 119.914 0.039 0.000 2.535 211 V HA -0.026 4.094 4.120 0.000 0.000 0.246 211 V C 1.048 177.158 176.094 0.027 0.000 1.045 211 V CA 0.725 63.056 62.300 0.052 0.000 1.058 211 V CB -0.449 31.431 31.823 0.095 0.000 0.689 211 V HN 0.273 nan 8.190 nan 0.000 0.461 212 A N 0.666 123.489 122.820 0.005 0.000 2.445 212 A HA 0.208 4.528 4.320 0.000 0.000 0.242 212 A C 0.589 178.175 177.584 0.004 0.000 1.075 212 A CA -0.032 52.005 52.037 -0.001 0.000 0.777 212 A CB 0.019 19.008 19.000 -0.019 0.000 1.013 212 A HN 0.418 nan 8.150 nan 0.000 0.493 213 K N 0.958 121.362 120.400 0.006 0.000 2.234 213 K HA 0.123 4.444 4.320 0.000 0.000 0.251 213 K C 1.632 178.233 176.600 0.002 0.000 1.011 213 K CA 0.511 56.801 56.287 0.006 0.000 0.889 213 K CB 0.300 32.804 32.500 0.008 0.000 1.011 213 K HN 0.804 nan 8.250 nan 0.000 0.505 214 G N 0.823 109.625 108.800 0.003 0.000 2.418 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 214 G C 1.433 176.333 174.900 -0.000 0.000 1.158 214 G CA 1.044 46.145 45.100 0.002 0.000 0.771 214 G HN 0.727 nan 8.290 nan 0.000 0.545 215 G N 0.600 109.401 108.800 0.001 0.000 2.421 215 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 215 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 215 G C 1.718 176.617 174.900 -0.002 0.000 1.171 215 G CA 0.725 45.825 45.100 0.001 0.000 0.775 215 G HN 0.379 nan 8.290 nan 0.000 0.543 216 L N 0.730 121.951 121.223 -0.002 0.000 1.994 216 L HA -0.008 4.332 4.340 0.000 0.000 0.208 216 L C 3.000 179.861 176.870 -0.015 0.000 1.071 216 L CA 1.816 56.653 54.840 -0.006 0.000 0.745 216 L CB -0.888 41.169 42.059 -0.004 0.000 0.892 216 L HN 0.327 nan 8.230 nan 0.000 0.431 217 G N 0.114 108.904 108.800 -0.016 0.000 2.505 217 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 217 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 217 G C 1.619 176.505 174.900 -0.025 0.000 1.145 217 G CA 1.090 46.175 45.100 -0.025 0.000 0.761 217 G HN 0.398 nan 8.290 nan 0.000 0.571 218 L N -0.155 121.059 121.223 -0.014 0.000 2.093 218 L HA -0.018 4.322 4.340 0.000 0.000 0.208 218 L C 2.689 179.551 176.870 -0.014 0.000 1.085 218 L CA 0.352 55.184 54.840 -0.012 0.000 0.755 218 L CB -0.151 41.904 42.059 -0.005 0.000 0.904 218 L HN 0.114 nan 8.230 nan 0.000 0.435 219 I N -0.242 120.320 120.570 -0.013 0.000 2.252 219 I HA -0.274 3.896 4.170 0.000 0.000 0.245 219 I C 2.391 178.494 176.117 -0.024 0.000 1.102 219 I CA 1.438 62.730 61.300 -0.013 0.000 1.385 219 I CB -0.974 37.022 38.000 -0.006 0.000 1.064 219 I HN 0.208 nan 8.210 nan 0.000 0.414 220 L N 0.020 121.223 121.223 -0.035 0.000 2.083 220 L HA -0.220 4.120 4.340 0.000 0.000 0.209 220 L C 2.487 179.315 176.870 -0.069 0.000 1.083 220 L CA 1.085 55.890 54.840 -0.057 0.000 0.752 220 L CB -0.576 41.438 42.059 -0.075 0.000 0.899 220 L HN 0.168 nan 8.230 nan 0.000 0.433 221 K N 0.698 121.065 120.400 -0.056 0.000 2.057 221 K HA -0.147 4.173 4.320 0.000 0.000 0.207 221 K C 2.152 178.733 176.600 -0.032 0.000 1.049 221 K CA 1.401 57.657 56.287 -0.050 0.000 0.931 221 K CB -0.048 32.436 32.500 -0.026 0.000 0.714 221 K HN 0.098 nan 8.250 nan 0.000 0.440 222 R N -0.005 120.481 120.500 -0.023 0.000 2.070 222 R HA -0.058 4.282 4.340 0.000 0.000 0.233 222 R C 2.404 178.693 176.300 -0.019 0.000 1.137 222 R CA 1.775 57.867 56.100 -0.014 0.000 0.945 222 R CB -0.619 29.676 30.300 -0.009 0.000 0.845 222 R HN 0.166 nan 8.270 nan 0.000 0.430 223 L N 0.350 121.557 121.223 -0.027 0.000 2.013 223 L HA -0.240 4.100 4.340 0.000 0.000 0.212 223 L C 2.761 179.607 176.870 -0.040 0.000 1.073 223 L CA 1.467 56.288 54.840 -0.032 0.000 0.753 223 L CB -0.755 41.281 42.059 -0.038 0.000 0.890 223 L HN 0.296 nan 8.230 nan 0.000 0.432 224 A N -0.072 122.715 122.820 -0.056 0.000 1.892 224 A HA -0.271 4.049 4.320 0.000 0.000 0.218 224 A C 2.153 179.730 177.584 -0.012 0.000 1.188 224 A CA 2.115 54.117 52.037 -0.059 0.000 0.631 224 A CB -0.562 18.367 19.000 -0.117 0.000 0.822 224 A HN 0.516 nan 8.150 nan 0.000 0.447 225 E N -0.902 119.297 120.200 -0.002 0.000 2.204 225 E HA -0.053 4.297 4.350 0.000 0.000 0.194 225 E C 2.134 178.738 176.600 0.006 0.000 0.989 225 E CA 0.492 56.902 56.400 0.017 0.000 0.824 225 E CB -0.318 29.394 29.700 0.020 0.000 0.756 225 E HN 0.633 nan 8.360 nan 0.000 0.477 226 G N 1.857 110.654 108.800 -0.005 0.000 2.480 226 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 226 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 226 G C 1.418 176.312 174.900 -0.009 0.000 1.200 226 G CA 0.530 45.626 45.100 -0.008 0.000 0.782 226 G HN 0.107 nan 8.290 nan 0.000 0.554 227 E N 0.815 121.005 120.200 -0.017 0.000 2.085 227 E HA -0.147 4.203 4.350 0.000 0.000 0.194 227 E C 2.354 178.950 176.600 -0.006 0.000 0.994 227 E CA 1.122 57.511 56.400 -0.020 0.000 0.801 227 E CB -0.362 29.318 29.700 -0.034 0.000 0.743 227 E HN 0.613 nan 8.360 nan 0.000 0.453 228 E N 0.159 120.365 120.200 0.009 0.000 2.265 228 E HA -0.110 4.240 4.350 0.000 0.000 0.196 228 E C 1.819 178.426 176.600 0.012 0.000 0.996 228 E CA 0.797 57.209 56.400 0.021 0.000 0.832 228 E CB 0.038 29.768 29.700 0.049 0.000 0.756 228 E HN 0.212 nan 8.360 nan 0.000 0.491 229 A N 0.938 123.762 122.820 0.007 0.000 1.911 229 A HA -0.003 4.317 4.320 0.000 0.000 0.212 229 A C 1.667 179.250 177.584 -0.002 0.000 1.189 229 A CA 0.697 52.736 52.037 0.003 0.000 0.639 229 A CB -0.074 18.927 19.000 0.003 0.000 0.839 229 A HN 0.268 nan 8.150 nan 0.000 0.449 230 S N -1.730 113.967 115.700 -0.005 0.000 2.646 230 S HA 0.624 5.094 4.470 0.000 0.000 0.273 230 S C 0.550 175.144 174.600 -0.010 0.000 1.168 230 S CA 0.225 58.420 58.200 -0.008 0.000 1.013 230 S CB 0.232 63.426 63.200 -0.010 0.000 1.098 230 S HN 0.620 nan 8.310 nan 0.000 0.544 231 M N 0.000 119.592 119.600 -0.013 0.000 2.572 231 M HA 0.000 4.480 4.480 0.000 0.000 0.227 231 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 231 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 231 M HN 0.000 nan 8.290 nan 0.000 0.411