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 1w9z_1_C DATA FIRST_RESID 30 DATA SEQUENCE SNVKLSKGEV EKIAVTKKEM FDELAQCNLP TIELITREHT FNGDVIRFAA DATA SEQUENCE WLFLMNGQKL MIANNVAVRM GMQYATNLAG NNVKITYVTS NNVVKLGHIA DATA SEQUENCE AGVLANPYSN KGSGLFITYE HNLISNQIET GKVCVLFITS LSTTASSTNS DATA SEQUENCE FAYSACSVPI EDWDFNMIKL TAETSCASLT AMTNLVNSLV PGERTRPVGL DATA SEQUENCE YVDIPGVTVT TSASSGSLPL TTIPAVTPLI FSAYTKQVEE VGVINTLYAL DATA SEQUENCE SYLP 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.599 174.600 -0.001 0.000 1.055 30 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 30 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 31 N N -0.103 118.596 118.700 -0.002 0.000 2.990 31 N HA -0.123 4.616 4.740 -0.002 0.000 0.247 31 N C -0.494 175.015 175.510 -0.002 0.000 1.096 31 N CA 0.837 53.886 53.050 -0.002 0.000 0.797 31 N CB -1.251 37.235 38.487 -0.002 0.000 1.114 31 N HN 0.449 nan 8.380 nan 0.000 0.549 32 V N -0.464 119.448 119.914 -0.002 0.000 3.165 32 V HA 0.425 4.544 4.120 -0.002 0.000 0.309 32 V C -0.112 175.981 176.094 -0.002 0.000 1.267 32 V CA -1.053 61.246 62.300 -0.002 0.000 1.067 32 V CB 1.914 33.736 31.823 -0.002 0.000 1.082 32 V HN -0.130 nan 8.190 nan 0.000 0.451 33 K N 2.027 122.425 120.400 -0.003 0.000 2.349 33 K HA 0.500 4.819 4.320 -0.002 0.000 0.288 33 K C -0.725 175.874 176.600 -0.003 0.000 1.058 33 K CA 0.213 56.498 56.287 -0.003 0.000 0.953 33 K CB -0.058 32.440 32.500 -0.003 0.000 0.997 33 K HN 0.437 nan 8.250 nan 0.000 0.477 34 L N 2.190 123.411 121.223 -0.003 0.000 2.350 34 L HA 0.258 4.597 4.340 -0.002 0.000 0.275 34 L C 0.768 177.636 176.870 -0.004 0.000 1.099 34 L CA -0.648 54.190 54.840 -0.003 0.000 0.808 34 L CB 1.370 43.427 42.059 -0.003 0.000 1.149 34 L HN 0.740 nan 8.230 nan 0.000 0.442 35 S N 1.986 117.683 115.700 -0.004 0.000 2.603 35 S HA 0.082 4.551 4.470 -0.002 0.000 0.268 35 S C 0.981 175.578 174.600 -0.005 0.000 1.317 35 S CA -0.499 57.698 58.200 -0.004 0.000 1.012 35 S CB 1.287 64.485 63.200 -0.004 0.000 0.926 35 S HN 0.750 nan 8.310 nan 0.000 0.539 36 K N 1.850 122.246 120.400 -0.006 0.000 2.113 36 K HA -0.115 4.203 4.320 -0.002 0.000 0.208 36 K C 1.987 178.584 176.600 -0.006 0.000 1.047 36 K CA 1.781 58.064 56.287 -0.007 0.000 0.928 36 K CB -1.194 31.300 32.500 -0.009 0.000 0.716 36 K HN 0.835 nan 8.250 nan 0.000 0.446 37 G N 0.600 109.397 108.800 -0.005 0.000 2.418 37 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 37 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 37 G C 1.091 175.989 174.900 -0.002 0.000 1.158 37 G CA 0.912 46.010 45.100 -0.003 0.000 0.771 37 G HN 0.463 nan 8.290 nan 0.000 0.545 38 E N -0.068 120.131 120.200 -0.002 0.000 2.047 38 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 38 E C 2.724 179.324 176.600 -0.001 0.000 0.987 38 E CA 0.852 57.251 56.400 -0.001 0.000 0.799 38 E CB -0.183 29.516 29.700 -0.002 0.000 0.752 38 E HN 0.244 nan 8.360 nan 0.000 0.449 39 V N 1.741 121.654 119.914 -0.002 0.000 2.324 39 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 39 V C 1.975 178.069 176.094 -0.001 0.000 1.060 39 V CA 2.029 64.328 62.300 -0.002 0.000 1.042 39 V CB -0.453 31.368 31.823 -0.003 0.000 0.650 39 V HN 0.266 nan 8.190 nan 0.000 0.450 40 E N -0.696 119.503 120.200 -0.001 0.000 2.338 40 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 40 E C 2.218 178.820 176.600 0.003 0.000 1.007 40 E CA 0.666 57.067 56.400 0.001 0.000 0.849 40 E CB -0.030 29.670 29.700 -0.001 0.000 0.774 40 E HN 0.491 nan 8.360 nan 0.000 0.506 41 K N 0.357 120.759 120.400 0.002 0.000 2.284 41 K HA -0.015 4.303 4.320 -0.002 0.000 0.198 41 K C 1.567 178.170 176.600 0.004 0.000 1.048 41 K CA 0.333 56.622 56.287 0.003 0.000 0.987 41 K CB 0.433 32.934 32.500 0.002 0.000 0.800 41 K HN 0.029 nan 8.250 nan 0.000 0.486 42 I N 1.145 121.716 120.570 0.003 0.000 2.867 42 I HA 0.105 4.274 4.170 -0.002 0.000 0.265 42 I C 1.054 177.173 176.117 0.003 0.000 1.162 42 I CA 0.228 61.529 61.300 0.002 0.000 1.471 42 I CB -0.444 37.556 38.000 0.001 0.000 1.123 42 I HN -0.036 nan 8.210 nan 0.000 0.440 43 A N 0.829 123.651 122.820 0.003 0.000 2.295 43 A HA 0.543 4.862 4.320 -0.002 0.000 0.318 43 A C -0.112 177.476 177.584 0.008 0.000 1.134 43 A CA -0.372 51.667 52.037 0.004 0.000 0.827 43 A CB 0.767 19.769 19.000 0.003 0.000 1.136 43 A HN -0.070 nan 8.150 nan 0.000 0.493 44 V N 2.370 122.289 119.914 0.009 0.000 2.479 44 V HA 0.287 4.406 4.120 -0.002 0.000 0.281 44 V C 1.150 177.253 176.094 0.015 0.000 1.031 44 V CA 0.552 62.860 62.300 0.014 0.000 1.038 44 V CB 0.333 32.165 31.823 0.015 0.000 0.981 44 V HN 1.064 nan 8.190 nan 0.000 0.478 45 T N 2.430 116.996 114.554 0.020 0.000 2.934 45 T HA 0.378 4.727 4.350 -0.002 0.000 0.283 45 T C 0.918 175.637 174.700 0.031 0.000 1.005 45 T CA -0.843 61.269 62.100 0.019 0.000 1.041 45 T CB 1.437 70.314 68.868 0.014 0.000 1.042 45 T HN 0.563 nan 8.240 nan 0.000 0.505 46 K N 0.452 120.868 120.400 0.026 0.000 2.097 46 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 46 K C 2.108 178.752 176.600 0.072 0.000 1.050 46 K CA 1.126 57.438 56.287 0.042 0.000 0.938 46 K CB -0.247 32.265 32.500 0.021 0.000 0.718 46 K HN 0.550 nan 8.250 nan 0.000 0.442 47 K N 2.211 122.633 120.400 0.037 0.000 2.044 47 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 47 K C 1.683 178.366 176.600 0.138 0.000 1.049 47 K CA 1.782 58.099 56.287 0.050 0.000 0.927 47 K CB -0.108 32.391 32.500 -0.001 0.000 0.713 47 K HN 0.171 nan 8.250 nan 0.000 0.443 48 E N -0.753 119.502 120.200 0.092 0.000 2.110 48 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 48 E C 1.956 178.613 176.600 0.095 0.000 0.988 48 E CA 1.328 57.780 56.400 0.086 0.000 0.804 48 E CB -0.069 29.663 29.700 0.053 0.000 0.745 48 E HN 0.248 nan 8.360 nan 0.000 0.458 49 M N -0.224 119.435 119.600 0.098 0.000 2.132 49 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 49 M C 2.201 178.564 176.300 0.106 0.000 1.065 49 M CA 1.236 56.588 55.300 0.086 0.000 1.122 49 M CB -0.908 31.739 32.600 0.079 0.000 1.365 49 M HN 0.151 nan 8.290 nan 0.000 0.411 50 F N 1.953 121.902 119.950 -0.001 0.000 2.161 50 F HA -0.250 4.276 4.527 -0.002 0.000 0.300 50 F C 1.640 177.438 175.800 -0.004 0.000 1.089 50 F CA 1.768 59.764 58.000 -0.006 0.000 1.282 50 F CB -0.198 38.798 39.000 -0.007 0.000 1.010 50 F HN 0.165 nan 8.300 nan 0.000 0.485 51 D N 0.170 120.642 120.400 0.120 0.000 2.317 51 D HA -0.109 4.530 4.640 -0.002 0.000 0.211 51 D C 2.089 178.363 176.300 -0.044 0.000 0.966 51 D CA 0.676 54.696 54.000 0.034 0.000 0.876 51 D CB -0.299 40.572 40.800 0.117 0.000 0.927 51 D HN 0.429 nan 8.370 nan 0.000 0.519 52 E N -0.073 120.107 120.200 -0.033 0.000 2.160 52 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 52 E C 1.317 177.866 176.600 -0.084 0.000 0.991 52 E CA 0.734 57.112 56.400 -0.036 0.000 0.810 52 E CB 0.193 29.889 29.700 -0.008 0.000 0.742 52 E HN 0.252 nan 8.360 nan 0.000 0.466 53 L N -0.683 120.436 121.223 -0.174 0.000 2.781 53 L HA 0.294 4.633 4.340 -0.002 0.000 0.245 53 L C 0.495 177.178 176.870 -0.312 0.000 1.118 53 L CA -0.150 54.560 54.840 -0.217 0.000 0.918 53 L CB -0.213 41.709 42.059 -0.228 0.000 1.246 53 L HN -0.182 nan 8.230 nan 0.000 0.526 54 A N 0.280 122.841 122.820 -0.432 0.000 2.483 54 A HA 0.375 4.694 4.320 -0.002 0.000 0.238 54 A C -0.032 177.437 177.584 -0.192 0.000 1.070 54 A CA 0.370 52.136 52.037 -0.452 0.000 0.770 54 A CB 0.075 18.845 19.000 -0.384 0.000 1.008 54 A HN 0.419 nan 8.150 nan 0.000 0.497 55 Q N -0.267 119.454 119.800 -0.131 0.000 2.315 55 Q HA 0.453 4.792 4.340 -0.002 0.000 0.273 55 Q C -0.504 175.482 176.000 -0.023 0.000 1.053 55 Q CA -0.519 55.246 55.803 -0.063 0.000 0.817 55 Q CB 1.942 30.643 28.738 -0.062 0.000 1.326 55 Q HN 1.091 nan 8.270 nan 0.000 0.423 56 C N 1.713 121.009 119.300 -0.007 0.000 4.397 56 C HA -0.162 4.297 4.460 -0.002 0.000 0.291 56 C C 0.335 175.338 174.990 0.021 0.000 1.408 56 C CA 0.306 59.328 59.018 0.005 0.000 1.971 56 C CB -2.482 25.259 27.740 0.001 0.000 1.258 56 C HN 1.089 nan 8.230 nan 0.000 0.795 57 N N -1.458 117.264 118.700 0.035 0.000 2.754 57 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 57 N C -0.415 175.139 175.510 0.074 0.000 1.093 57 N CA 1.474 54.559 53.050 0.058 0.000 0.699 57 N CB -0.886 37.625 38.487 0.040 0.000 1.016 57 N HN 0.800 nan 8.380 nan 0.000 0.552 58 L N 0.728 122.005 121.223 0.090 0.000 2.334 58 L HA 0.383 4.722 4.340 -0.002 0.000 0.275 58 L C -0.670 176.317 176.870 0.195 0.000 1.036 58 L CA -1.575 53.324 54.840 0.098 0.000 0.807 58 L CB 1.090 43.185 42.059 0.061 0.000 1.231 58 L HN -0.151 nan 8.230 nan 0.000 0.438 59 P HA -0.010 nan 4.420 nan 0.000 0.229 59 P C 0.089 177.554 177.300 0.275 0.000 1.160 59 P CA 0.606 63.798 63.100 0.155 0.000 0.777 59 P CB 0.033 31.760 31.700 0.045 0.000 0.814 60 T N -1.507 113.192 114.554 0.241 0.000 2.912 60 T HA 0.585 4.934 4.350 -0.002 0.000 0.288 60 T C 0.175 174.942 174.700 0.112 0.000 1.030 60 T CA -0.882 61.349 62.100 0.220 0.000 1.020 60 T CB 1.585 70.512 68.868 0.098 0.000 1.056 60 T HN -0.215 nan 8.240 nan 0.000 0.480 61 I N 2.016 122.607 120.570 0.035 0.000 2.588 61 I HA 0.177 4.346 4.170 -0.002 0.000 0.283 61 I C 0.891 176.970 176.117 -0.064 0.000 1.119 61 I CA -0.423 60.806 61.300 -0.119 0.000 1.419 61 I CB 0.606 38.506 38.000 -0.167 0.000 1.394 61 I HN 0.704 nan 8.210 nan 0.000 0.562 62 E N 4.962 125.117 120.200 -0.075 0.000 2.708 62 E HA -0.167 4.182 4.350 -0.002 0.000 0.260 62 E C 0.541 177.115 176.600 -0.043 0.000 0.937 62 E CA 0.184 56.555 56.400 -0.048 0.000 0.953 62 E CB 0.505 30.175 29.700 -0.049 0.000 0.915 62 E HN 0.482 nan 8.360 nan 0.000 0.487 63 L N 6.284 127.491 121.223 -0.027 0.000 1.970 63 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 63 L C 2.049 178.906 176.870 -0.020 0.000 1.071 63 L CA 2.458 57.284 54.840 -0.023 0.000 0.751 63 L CB -0.684 41.366 42.059 -0.014 0.000 0.889 63 L HN 0.883 nan 8.230 nan 0.000 0.432 64 I N -4.098 116.464 120.570 -0.013 0.000 2.850 64 I HA -0.176 3.993 4.170 -0.002 0.000 0.266 64 I C 1.764 177.906 176.117 0.041 0.000 1.257 64 I CA 1.587 62.885 61.300 -0.003 0.000 1.465 64 I CB -0.880 37.107 38.000 -0.022 0.000 1.091 64 I HN 0.243 nan 8.210 nan 0.000 0.467 65 T N 0.519 115.082 114.554 0.014 0.000 2.925 65 T HA 0.077 4.426 4.350 -0.002 0.000 0.245 65 T C 1.949 176.570 174.700 -0.131 0.000 1.025 65 T CA 0.460 62.565 62.100 0.009 0.000 1.149 65 T CB -0.057 68.775 68.868 -0.060 0.000 0.866 65 T HN 0.285 nan 8.240 nan 0.000 0.437 66 R N 1.102 121.527 120.500 -0.125 0.000 2.133 66 R HA -0.189 4.149 4.340 -0.002 0.000 0.245 66 R C 2.431 178.626 176.300 -0.175 0.000 1.137 66 R CA 1.945 57.959 56.100 -0.144 0.000 0.947 66 R CB -0.278 29.974 30.300 -0.081 0.000 0.865 66 R HN 0.492 nan 8.270 nan 0.000 0.437 67 E N -0.394 119.745 120.200 -0.101 0.000 2.049 67 E HA -0.243 4.106 4.350 -0.002 0.000 0.198 67 E C 1.408 177.913 176.600 -0.160 0.000 1.007 67 E CA 1.988 58.335 56.400 -0.089 0.000 0.809 67 E CB -0.091 29.599 29.700 -0.018 0.000 0.749 67 E HN 0.666 nan 8.360 nan 0.000 0.450 68 H N -2.637 116.263 119.070 -0.284 0.000 2.519 68 H HA 0.259 4.814 4.556 -0.002 0.000 0.289 68 H C 0.528 175.508 175.328 -0.580 0.000 1.040 68 H CA 0.348 56.177 56.048 -0.365 0.000 1.165 68 H CB 0.604 30.242 29.762 -0.206 0.000 1.462 68 H HN -0.150 nan 8.280 nan 0.000 0.555 69 T N 0.455 114.474 114.554 -0.892 0.000 3.288 69 T HA 0.122 4.471 4.350 -0.002 0.000 0.293 69 T C -0.416 174.073 174.700 -0.352 0.000 1.008 69 T CA -0.422 61.137 62.100 -0.902 0.000 0.929 69 T CB -0.524 67.779 68.868 -0.943 0.000 1.152 69 T HN 0.470 nan 8.240 nan 0.000 0.517 70 F N 2.064 121.851 119.950 -0.271 0.000 3.067 70 F HA -0.237 4.290 4.527 -0.001 0.000 0.279 70 F C 0.877 176.590 175.800 -0.146 0.000 0.945 70 F CA 0.476 58.358 58.000 -0.196 0.000 0.948 70 F CB -2.182 36.712 39.000 -0.178 0.000 0.898 70 F HN 0.358 nan 8.300 nan 0.000 0.746 71 N N -0.168 118.485 118.700 -0.079 0.000 2.738 71 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 71 N C 1.020 176.511 175.510 -0.033 0.000 1.047 71 N CA 1.730 54.747 53.050 -0.054 0.000 0.707 71 N CB -1.082 37.396 38.487 -0.016 0.000 0.937 71 N HN 1.494 nan 8.380 nan 0.000 0.545 72 G N -0.292 108.462 108.800 -0.078 0.000 2.213 72 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.226 72 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.226 72 G C -0.252 174.641 174.900 -0.011 0.000 0.992 72 G CA 0.307 45.370 45.100 -0.062 0.000 0.632 72 G HN 0.610 nan 8.290 nan 0.000 0.511 73 D N 1.237 121.661 120.400 0.039 0.000 2.357 73 D HA 0.359 4.998 4.640 -0.002 0.000 0.265 73 D C 1.472 177.851 176.300 0.132 0.000 1.334 73 D CA 0.439 54.485 54.000 0.076 0.000 0.984 73 D CB 0.941 41.783 40.800 0.071 0.000 1.077 73 D HN 0.082 nan 8.370 nan 0.000 0.514 74 V N 4.727 124.705 119.914 0.106 0.000 2.591 74 V HA -0.153 3.966 4.120 -0.002 0.000 0.249 74 V C 2.087 178.307 176.094 0.209 0.000 1.053 74 V CA 1.026 63.427 62.300 0.168 0.000 1.068 74 V CB -0.113 31.769 31.823 0.097 0.000 0.689 74 V HN 0.550 nan 8.190 nan 0.000 0.462 75 I N -0.330 120.314 120.570 0.124 0.000 2.162 75 I HA -0.192 3.977 4.170 -0.002 0.000 0.238 75 I C 2.578 178.745 176.117 0.083 0.000 1.076 75 I CA 1.820 63.172 61.300 0.087 0.000 1.353 75 I CB -0.663 37.363 38.000 0.043 0.000 1.063 75 I HN 0.174 nan 8.210 nan 0.000 0.408 76 R N 1.010 121.536 120.500 0.044 0.000 2.136 76 R HA -0.290 4.049 4.340 -0.002 0.000 0.242 76 R C 2.442 178.813 176.300 0.119 0.000 1.131 76 R CA 2.442 58.518 56.100 -0.040 0.000 0.937 76 R CB -0.665 29.494 30.300 -0.235 0.000 0.863 76 R HN 0.306 nan 8.270 nan 0.000 0.435 77 F N 1.072 121.128 119.950 0.176 0.000 2.161 77 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 77 F C 1.992 177.985 175.800 0.321 0.000 1.089 77 F CA 1.361 59.574 58.000 0.355 0.000 1.282 77 F CB -0.696 38.427 39.000 0.206 0.000 1.010 77 F HN 0.213 nan 8.300 nan 0.000 0.485 78 A N 0.957 123.830 122.820 0.087 0.000 1.829 78 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 78 A C 2.540 180.118 177.584 -0.010 0.000 1.207 78 A CA 2.525 54.552 52.037 -0.018 0.000 0.622 78 A CB -1.777 17.266 19.000 0.071 0.000 0.846 78 A HN 0.576 nan 8.150 nan 0.000 0.447 79 A N -1.730 121.121 122.820 0.051 0.000 1.896 79 A HA -0.291 4.028 4.320 -0.002 0.000 0.220 79 A C 2.041 179.687 177.584 0.103 0.000 1.206 79 A CA 2.170 54.246 52.037 0.066 0.000 0.647 79 A CB -1.362 17.671 19.000 0.055 0.000 0.828 79 A HN 0.966 nan 8.150 nan 0.000 0.455 80 W N 0.103 121.369 121.300 -0.056 0.000 2.321 80 W HA -0.219 4.440 4.660 -0.003 0.000 0.306 80 W C 1.817 178.303 176.519 -0.055 0.000 1.217 80 W CA 2.116 59.448 57.345 -0.022 0.000 1.257 80 W CB -0.454 29.053 29.460 0.079 0.000 1.145 80 W HN 0.320 nan 8.180 nan 0.000 0.509 81 L N 0.115 121.326 121.223 -0.021 0.000 1.970 81 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 81 L C 2.419 179.123 176.870 -0.276 0.000 1.071 81 L CA 2.351 57.052 54.840 -0.232 0.000 0.751 81 L CB -1.788 40.050 42.059 -0.369 0.000 0.889 81 L HN 0.166 nan 8.230 nan 0.000 0.432 82 F N -1.343 118.474 119.950 -0.222 0.000 2.186 82 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 82 F C 2.119 177.796 175.800 -0.205 0.000 1.090 82 F CA 1.025 58.921 58.000 -0.174 0.000 1.307 82 F CB -0.180 38.755 39.000 -0.108 0.000 1.019 82 F HN 0.094 nan 8.300 nan 0.000 0.489 83 L N -0.087 121.037 121.223 -0.164 0.000 2.079 83 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 83 L C 2.374 178.982 176.870 -0.438 0.000 1.081 83 L CA 1.845 56.550 54.840 -0.224 0.000 0.752 83 L CB -1.022 40.968 42.059 -0.114 0.000 0.896 83 L HN 0.324 nan 8.230 nan 0.000 0.433 84 M N -1.247 117.947 119.600 -0.677 0.000 2.319 84 M HA -0.029 4.450 4.480 -0.002 0.000 0.265 84 M C 0.362 176.355 176.300 -0.511 0.000 1.068 84 M CA 0.998 55.857 55.300 -0.735 0.000 1.118 84 M CB -0.059 31.710 32.600 -1.384 0.000 1.395 84 M HN 0.185 nan 8.290 nan 0.000 0.435 85 N N -0.768 117.610 118.700 -0.536 0.000 2.265 85 N HA 0.452 5.191 4.740 -0.002 0.000 0.300 85 N C 0.464 175.643 175.510 -0.552 0.000 1.148 85 N CA 0.299 53.093 53.050 -0.426 0.000 0.772 85 N CB 1.423 39.730 38.487 -0.300 0.000 1.434 85 N HN 0.298 nan 8.380 nan 0.000 0.481 86 G N 1.335 109.930 108.800 -0.342 0.000 2.698 86 G HA2 -0.430 3.528 3.960 -0.002 0.000 0.337 86 G HA3 -0.430 3.528 3.960 -0.002 0.000 0.337 86 G C 0.166 174.869 174.900 -0.329 0.000 1.196 86 G CA 1.102 46.029 45.100 -0.289 0.000 0.965 86 G HN 0.691 nan 8.290 nan 0.000 0.550 87 Q N 0.017 119.537 119.800 -0.466 0.000 2.437 87 Q HA -0.326 4.013 4.340 -0.002 0.000 0.274 87 Q C 1.428 177.415 176.000 -0.022 0.000 1.165 87 Q CA 2.289 57.971 55.803 -0.202 0.000 0.925 87 Q CB -0.990 27.555 28.738 -0.323 0.000 1.327 87 Q HN 0.972 nan 8.270 nan 0.000 0.505 88 K N -2.345 118.057 120.400 0.003 0.000 8.623 88 K HA -0.269 4.050 4.320 -0.002 0.000 0.494 88 K C 0.979 177.597 176.600 0.028 0.000 0.366 88 K CA 2.210 58.519 56.287 0.037 0.000 1.954 88 K CB -1.270 31.273 32.500 0.072 0.000 0.699 88 K HN 0.446 nan 8.250 nan 0.000 0.968 89 L N 0.856 122.093 121.223 0.023 0.000 2.728 89 L HA 0.278 4.617 4.340 -0.002 0.000 0.238 89 L C 0.376 177.259 176.870 0.021 0.000 1.143 89 L CA -0.242 54.612 54.840 0.023 0.000 0.937 89 L CB 0.198 42.264 42.059 0.012 0.000 1.225 89 L HN 0.190 nan 8.230 nan 0.000 0.507 90 M N 0.893 120.502 119.600 0.016 0.000 2.300 90 M HA 0.328 4.807 4.480 -0.002 0.000 0.348 90 M C -0.243 176.119 176.300 0.103 0.000 1.151 90 M CA -0.744 54.578 55.300 0.037 0.000 1.046 90 M CB 2.557 35.142 32.600 -0.025 0.000 1.647 90 M HN -0.159 nan 8.290 nan 0.000 0.451 91 I N 2.836 123.547 120.570 0.234 0.000 2.581 91 I HA 0.001 4.170 4.170 -0.002 0.000 0.285 91 I C 1.029 177.241 176.117 0.159 0.000 1.129 91 I CA 0.220 61.673 61.300 0.255 0.000 1.397 91 I CB 0.000 38.278 38.000 0.463 0.000 1.399 91 I HN 0.967 nan 8.210 nan 0.000 0.537 92 A N 6.994 129.862 122.820 0.079 0.000 1.860 92 A HA -0.250 4.069 4.320 -0.002 0.000 0.246 92 A C 0.498 178.107 177.584 0.042 0.000 1.217 92 A CA 0.836 52.895 52.037 0.037 0.000 0.766 92 A CB -1.512 17.497 19.000 0.015 0.000 1.122 92 A HN 0.893 nan 8.150 nan 0.000 0.316 93 N N -0.855 117.860 118.700 0.024 0.000 3.048 93 N HA -0.104 4.635 4.740 -0.002 0.000 0.262 93 N C -1.018 174.502 175.510 0.017 0.000 1.340 93 N CA 0.485 53.536 53.050 0.002 0.000 1.148 93 N CB -1.288 37.202 38.487 0.004 0.000 0.994 93 N HN 0.738 nan 8.380 nan 0.000 0.507 94 N N 0.372 119.045 118.700 -0.045 0.000 2.395 94 N HA 0.189 4.928 4.740 -0.002 0.000 0.246 94 N C 0.171 175.631 175.510 -0.085 0.000 1.246 94 N CA 0.181 53.166 53.050 -0.107 0.000 0.879 94 N CB 0.904 39.275 38.487 -0.192 0.000 1.098 94 N HN 0.288 nan 8.380 nan 0.000 0.444 95 V N 0.298 120.144 119.914 -0.113 0.000 2.604 95 V HA 0.746 4.865 4.120 -0.002 0.000 0.305 95 V C -0.305 175.759 176.094 -0.050 0.000 1.043 95 V CA -0.839 61.448 62.300 -0.021 0.000 0.888 95 V CB 1.544 33.394 31.823 0.045 0.000 0.995 95 V HN 0.824 nan 8.190 nan 0.000 0.429 96 A N 4.126 127.049 122.820 0.172 0.000 2.599 96 A HA 0.657 4.976 4.320 -0.002 0.000 0.281 96 A C -0.947 176.855 177.584 0.363 0.000 1.137 96 A CA -0.424 51.855 52.037 0.402 0.000 0.767 96 A CB 1.219 20.567 19.000 0.581 0.000 1.266 96 A HN 0.637 nan 8.150 nan 0.000 0.420 97 V N 4.042 124.175 119.914 0.365 0.000 2.421 97 V HA 0.149 4.268 4.120 -0.002 0.000 0.271 97 V C 0.806 177.063 176.094 0.273 0.000 1.031 97 V CA 0.308 62.759 62.300 0.252 0.000 1.032 97 V CB -0.121 31.815 31.823 0.189 0.000 1.009 97 V HN 0.858 nan 8.190 nan 0.000 0.477 98 R N 4.497 125.068 120.500 0.118 0.000 2.532 98 R HA 0.556 4.895 4.340 -0.002 0.000 0.272 98 R C -0.131 176.282 176.300 0.187 0.000 1.032 98 R CA -0.957 55.156 56.100 0.021 0.000 1.089 98 R CB 0.701 30.864 30.300 -0.228 0.000 1.098 98 R HN 0.485 nan 8.270 nan 0.000 0.526 99 M N 0.543 120.256 119.600 0.189 0.000 2.241 99 M HA 0.145 4.624 4.480 -0.002 0.000 0.335 99 M C 1.063 177.418 176.300 0.092 0.000 1.122 99 M CA 0.230 55.683 55.300 0.255 0.000 1.164 99 M CB 0.427 33.139 32.600 0.187 0.000 1.459 99 M HN 0.957 nan 8.290 nan 0.000 0.461 100 G N 1.822 110.594 108.800 -0.046 0.000 2.246 100 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.273 100 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.273 100 G C -0.282 174.609 174.900 -0.015 0.000 1.055 100 G CA 0.528 45.555 45.100 -0.121 0.000 0.851 100 G HN 0.623 nan 8.290 nan 0.000 0.500 101 M N -1.859 117.829 119.600 0.146 0.000 2.791 101 M HA 0.567 5.046 4.480 -0.002 0.000 0.286 101 M C 0.967 177.381 176.300 0.190 0.000 1.238 101 M CA -0.873 54.506 55.300 0.131 0.000 0.762 101 M CB 1.237 33.898 32.600 0.103 0.000 1.758 101 M HN -0.009 nan 8.290 nan 0.000 0.447 102 Q N -0.362 119.515 119.800 0.128 0.000 2.548 102 Q HA 0.220 4.559 4.340 -0.002 0.000 0.230 102 Q C -0.775 175.149 176.000 -0.127 0.000 0.899 102 Q CA 0.839 56.663 55.803 0.036 0.000 0.936 102 Q CB 0.759 29.551 28.738 0.091 0.000 1.114 102 Q HN 0.588 nan 8.270 nan 0.000 0.606 103 Y N -0.130 120.187 120.300 0.028 0.000 2.509 103 Y HA 0.643 5.192 4.550 -0.002 0.000 0.341 103 Y C -0.296 175.617 175.900 0.022 0.000 1.038 103 Y CA -0.963 57.144 58.100 0.012 0.000 1.089 103 Y CB 2.028 40.493 38.460 0.007 0.000 1.241 103 Y HN 0.015 nan 8.280 nan 0.000 0.468 104 A N 0.539 123.466 122.820 0.178 0.000 2.475 104 A HA 0.656 4.975 4.320 -0.002 0.000 0.301 104 A C -0.649 177.018 177.584 0.137 0.000 1.059 104 A CA -0.852 51.271 52.037 0.144 0.000 0.710 104 A CB 0.719 19.782 19.000 0.106 0.000 1.288 104 A HN 0.700 nan 8.150 nan 0.000 0.408 105 T N 0.659 115.288 114.554 0.126 0.000 2.884 105 T HA 0.433 4.782 4.350 -0.002 0.000 0.298 105 T C 0.391 175.139 174.700 0.079 0.000 0.998 105 T CA -0.391 61.764 62.100 0.091 0.000 1.124 105 T CB 0.224 69.134 68.868 0.071 0.000 0.931 105 T HN 0.873 nan 8.240 nan 0.000 0.531 106 N N 2.778 121.516 118.700 0.063 0.000 2.531 106 N HA 0.174 4.913 4.740 -0.002 0.000 0.301 106 N C 0.925 176.461 175.510 0.042 0.000 1.310 106 N CA -1.148 51.935 53.050 0.056 0.000 0.949 106 N CB -0.385 38.131 38.487 0.048 0.000 1.111 106 N HN 0.315 nan 8.380 nan 0.000 0.565 107 L N -0.836 120.410 121.223 0.038 0.000 2.201 107 L HA 0.132 4.471 4.340 -0.002 0.000 0.212 107 L C 2.065 178.943 176.870 0.013 0.000 1.105 107 L CA 1.514 56.373 54.840 0.032 0.000 0.775 107 L CB -1.832 40.241 42.059 0.024 0.000 0.913 107 L HN 0.823 nan 8.230 nan 0.000 0.440 108 A N -1.728 121.097 122.820 0.009 0.000 2.218 108 A HA 0.428 4.747 4.320 -0.002 0.000 0.209 108 A C 1.743 179.328 177.584 0.001 0.000 1.168 108 A CA 0.750 52.786 52.037 -0.001 0.000 0.804 108 A CB -0.340 18.658 19.000 -0.003 0.000 0.834 108 A HN 0.508 nan 8.150 nan 0.000 0.482 109 G N -0.794 108.011 108.800 0.009 0.000 2.157 109 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.239 109 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.239 109 G C -0.226 174.681 174.900 0.012 0.000 0.982 109 G CA 0.040 45.144 45.100 0.007 0.000 0.650 109 G HN 0.444 nan 8.290 nan 0.000 0.527 110 N N 0.961 119.672 118.700 0.019 0.000 2.473 110 N HA 0.272 5.011 4.740 -0.002 0.000 0.291 110 N C -0.415 175.121 175.510 0.044 0.000 1.083 110 N CA -0.491 52.571 53.050 0.020 0.000 0.951 110 N CB 0.659 39.156 38.487 0.017 0.000 1.164 110 N HN 0.164 nan 8.380 nan 0.000 0.480 111 N N 1.195 119.916 118.700 0.034 0.000 2.420 111 N HA 0.119 4.858 4.740 -0.002 0.000 0.262 111 N C -0.240 175.382 175.510 0.186 0.000 1.144 111 N CA 0.043 53.143 53.050 0.082 0.000 0.952 111 N CB 0.891 39.361 38.487 -0.029 0.000 1.081 111 N HN 0.331 nan 8.380 nan 0.000 0.480 112 V N 0.136 120.205 119.914 0.258 0.000 3.074 112 V HA 0.533 4.652 4.120 -0.002 0.000 0.314 112 V C 0.095 176.280 176.094 0.151 0.000 1.117 112 V CA -1.215 61.242 62.300 0.261 0.000 1.014 112 V CB 1.839 33.728 31.823 0.110 0.000 1.057 112 V HN 0.341 nan 8.190 nan 0.000 0.438 113 K N 1.692 122.039 120.400 -0.089 0.000 2.382 113 K HA 0.471 4.790 4.320 -0.002 0.000 0.275 113 K C -0.536 175.896 176.600 -0.281 0.000 1.009 113 K CA 0.013 56.036 56.287 -0.441 0.000 0.970 113 K CB 0.330 32.632 32.500 -0.330 0.000 0.934 113 K HN 0.704 nan 8.250 nan 0.000 0.479 114 I N 3.082 123.452 120.570 -0.333 0.000 2.396 114 I HA 0.124 4.293 4.170 -0.002 0.000 0.292 114 I C -0.074 175.816 176.117 -0.378 0.000 0.999 114 I CA -0.454 60.628 61.300 -0.363 0.000 1.310 114 I CB 1.789 39.497 38.000 -0.487 0.000 1.404 114 I HN 0.552 nan 8.210 nan 0.000 0.496 115 T N 5.694 119.955 114.554 -0.489 0.000 2.738 115 T HA 0.342 4.691 4.350 -0.002 0.000 0.298 115 T C -0.491 173.860 174.700 -0.582 0.000 0.962 115 T CA -0.255 61.555 62.100 -0.482 0.000 0.972 115 T CB -0.082 68.458 68.868 -0.547 0.000 0.928 115 T HN 0.153 nan 8.240 nan 0.000 0.474 116 Y N 2.000 122.176 120.300 -0.208 0.000 2.319 116 Y HA 0.401 4.950 4.550 -0.002 0.000 0.328 116 Y C 0.553 176.381 175.900 -0.120 0.000 1.133 116 Y CA -0.564 57.456 58.100 -0.133 0.000 1.265 116 Y CB 0.749 39.171 38.460 -0.063 0.000 1.218 116 Y HN 0.301 nan 8.280 nan 0.000 0.508 117 V N 2.751 122.685 119.914 0.034 0.000 2.547 117 V HA 0.454 4.573 4.120 -0.002 0.000 0.299 117 V C -0.068 176.038 176.094 0.021 0.000 1.040 117 V CA -0.736 61.542 62.300 -0.037 0.000 0.913 117 V CB 1.911 33.568 31.823 -0.277 0.000 0.992 117 V HN 0.765 nan 8.190 nan 0.000 0.449 118 T N 2.597 117.169 114.554 0.030 0.000 2.841 118 T HA 0.546 4.895 4.350 -0.002 0.000 0.283 118 T C -0.629 174.103 174.700 0.054 0.000 1.000 118 T CA -0.367 61.761 62.100 0.048 0.000 0.977 118 T CB 1.542 70.437 68.868 0.045 0.000 0.979 118 T HN 0.691 nan 8.240 nan 0.000 0.446 119 S N 3.222 118.958 115.700 0.060 0.000 2.733 119 S HA 0.396 4.865 4.470 -0.002 0.000 0.294 119 S C -0.342 174.291 174.600 0.055 0.000 1.149 119 S CA -0.642 57.597 58.200 0.064 0.000 1.034 119 S CB 0.075 63.323 63.200 0.079 0.000 1.015 119 S HN 0.761 nan 8.310 nan 0.000 0.486 120 N N 4.011 122.739 118.700 0.047 0.000 2.738 120 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 120 N C -0.017 175.513 175.510 0.034 0.000 1.047 120 N CA 1.002 54.075 53.050 0.038 0.000 0.707 120 N CB -1.346 37.164 38.487 0.038 0.000 0.937 120 N HN 0.864 nan 8.380 nan 0.000 0.545 121 N N -3.029 115.690 118.700 0.032 0.000 2.900 121 N HA -0.188 4.551 4.740 -0.002 0.000 0.240 121 N C -0.488 175.038 175.510 0.027 0.000 0.953 121 N CA 1.298 54.364 53.050 0.026 0.000 0.950 121 N CB -0.897 37.602 38.487 0.020 0.000 1.102 121 N HN 0.309 nan 8.380 nan 0.000 0.593 122 V N 1.298 121.235 119.914 0.038 0.000 2.483 122 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 122 V C 0.779 176.908 176.094 0.059 0.000 1.035 122 V CA -0.839 61.489 62.300 0.045 0.000 0.896 122 V CB 2.197 34.053 31.823 0.054 0.000 0.986 122 V HN -0.055 nan 8.190 nan 0.000 0.447 123 V N 5.706 125.653 119.914 0.056 0.000 2.439 123 V HA 0.195 4.313 4.120 -0.002 0.000 0.271 123 V C 1.133 177.318 176.094 0.151 0.000 1.040 123 V CA -0.131 62.218 62.300 0.082 0.000 1.002 123 V CB 0.546 32.382 31.823 0.021 0.000 1.000 123 V HN 0.834 nan 8.190 nan 0.000 0.477 124 K N 4.527 125.031 120.400 0.174 0.000 2.276 124 K HA 0.393 4.712 4.320 -0.002 0.000 0.198 124 K C 0.075 176.886 176.600 0.351 0.000 1.052 124 K CA 0.596 57.029 56.287 0.244 0.000 0.984 124 K CB 0.600 33.206 32.500 0.176 0.000 0.836 124 K HN 0.754 nan 8.250 nan 0.000 0.490 125 L N -3.793 117.598 121.223 0.279 0.000 2.921 125 L HA 0.571 4.910 4.340 -0.002 0.000 0.261 125 L C -1.224 175.768 176.870 0.203 0.000 0.984 125 L CA -0.940 54.098 54.840 0.331 0.000 0.951 125 L CB 1.187 43.268 42.059 0.036 0.000 1.495 125 L HN -0.007 nan 8.230 nan 0.000 0.414 126 G N -0.092 108.778 108.800 0.116 0.000 2.473 126 G HA2 0.797 4.756 3.960 -0.002 0.000 0.321 126 G HA3 0.797 4.756 3.960 -0.002 0.000 0.321 126 G C -1.540 173.291 174.900 -0.115 0.000 1.200 126 G CA -0.359 44.541 45.100 -0.333 0.000 0.963 126 G HN 1.247 nan 8.290 nan 0.000 0.483 127 H N -1.793 117.154 119.070 -0.206 0.000 2.985 127 H HA 0.755 5.310 4.556 -0.002 0.000 0.360 127 H C -0.606 174.668 175.328 -0.089 0.000 1.221 127 H CA -1.229 54.768 56.048 -0.085 0.000 1.121 127 H CB 1.791 31.530 29.762 -0.037 0.000 1.854 127 H HN 0.682 nan 8.280 nan 0.000 0.551 128 I N -1.316 119.326 120.570 0.120 0.000 2.828 128 I HA 0.820 4.989 4.170 -0.002 0.000 0.302 128 I C -0.356 175.815 176.117 0.089 0.000 1.101 128 I CA -1.804 59.531 61.300 0.059 0.000 1.031 128 I CB 2.320 40.341 38.000 0.034 0.000 1.231 128 I HN 0.895 nan 8.210 nan 0.000 0.427 129 A N 3.203 126.058 122.820 0.057 0.000 2.545 129 A HA 0.452 4.771 4.320 -0.002 0.000 0.253 129 A C 1.468 179.068 177.584 0.027 0.000 1.074 129 A CA 0.465 52.520 52.037 0.030 0.000 0.760 129 A CB 0.075 19.088 19.000 0.021 0.000 1.005 129 A HN 1.212 nan 8.150 nan 0.000 0.506 130 A N 3.552 126.380 122.820 0.013 0.000 1.903 130 A HA 0.288 4.606 4.320 -0.002 0.000 0.219 130 A C 2.045 179.640 177.584 0.018 0.000 1.191 130 A CA 2.303 54.353 52.037 0.021 0.000 0.638 130 A CB -1.292 17.711 19.000 0.005 0.000 0.823 130 A HN 2.929 nan 8.150 nan 0.000 0.451 131 G N -2.877 105.925 108.800 0.004 0.000 2.698 131 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.233 131 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.233 131 G C -0.262 174.629 174.900 -0.014 0.000 1.352 131 G CA -0.274 44.826 45.100 -0.000 0.000 0.879 131 G HN 1.160 nan 8.290 nan 0.000 0.567 132 V N 0.846 120.749 119.914 -0.019 0.000 2.318 132 V HA 0.444 4.563 4.120 -0.002 0.000 0.271 132 V C 0.720 176.786 176.094 -0.048 0.000 1.030 132 V CA -0.211 62.066 62.300 -0.038 0.000 0.844 132 V CB 1.093 32.895 31.823 -0.034 0.000 1.015 132 V HN 0.870 nan 8.190 nan 0.000 0.460 133 L N 6.072 127.248 121.223 -0.077 0.000 2.485 133 L HA 0.376 4.715 4.340 -0.002 0.000 0.279 133 L C 1.472 178.269 176.870 -0.121 0.000 1.124 133 L CA 0.821 55.594 54.840 -0.112 0.000 0.888 133 L CB 0.484 42.419 42.059 -0.208 0.000 1.217 133 L HN 0.706 nan 8.230 nan 0.000 0.464 134 A N 4.589 127.359 122.820 -0.084 0.000 1.859 134 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 134 A C 0.864 178.391 177.584 -0.095 0.000 1.198 134 A CA 1.570 53.564 52.037 -0.072 0.000 0.629 134 A CB -0.520 18.452 19.000 -0.047 0.000 0.830 134 A HN 0.765 nan 8.150 nan 0.000 0.446 135 N N -0.309 118.327 118.700 -0.108 0.000 2.361 135 N HA 0.508 5.247 4.740 -0.002 0.000 0.302 135 N C -3.080 172.298 175.510 -0.220 0.000 1.074 135 N CA -1.816 51.161 53.050 -0.121 0.000 0.850 135 N CB 0.883 39.331 38.487 -0.066 0.000 1.228 135 N HN 0.029 nan 8.380 nan 0.000 0.491 136 P HA 0.104 nan 4.420 nan 0.000 0.271 136 P C -0.405 176.704 177.300 -0.319 0.000 1.218 136 P CA 0.100 62.994 63.100 -0.344 0.000 0.780 136 P CB 0.215 31.785 31.700 -0.216 0.000 0.901 137 Y N 0.555 120.708 120.300 -0.246 0.000 2.683 137 Y HA 0.234 4.783 4.550 -0.002 0.000 0.340 137 Y C 1.393 177.126 175.900 -0.278 0.000 1.245 137 Y CA 0.570 58.408 58.100 -0.435 0.000 1.485 137 Y CB 0.199 38.099 38.460 -0.932 0.000 1.328 137 Y HN 0.401 nan 8.280 nan 0.000 0.603 138 S N 0.050 115.796 115.700 0.077 0.000 2.588 138 S HA 0.335 4.804 4.470 -0.002 0.000 0.269 138 S C -0.639 174.139 174.600 0.297 0.000 1.157 138 S CA -0.859 57.420 58.200 0.132 0.000 0.824 138 S CB 1.333 64.588 63.200 0.092 0.000 1.126 138 S HN 1.044 nan 8.310 nan 0.000 0.464 139 N N 0.565 119.406 118.700 0.236 0.000 2.738 139 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 139 N C -0.456 175.226 175.510 0.286 0.000 1.047 139 N CA 0.775 53.975 53.050 0.251 0.000 0.707 139 N CB -1.974 36.613 38.487 0.167 0.000 0.937 139 N HN 0.937 nan 8.380 nan 0.000 0.545 140 K N -2.604 118.057 120.400 0.435 0.000 3.261 140 K HA -0.109 4.210 4.320 -0.002 0.000 0.272 140 K C 0.556 177.295 176.600 0.231 0.000 1.212 140 K CA 0.540 57.048 56.287 0.369 0.000 0.808 140 K CB -1.746 30.851 32.500 0.161 0.000 1.344 140 K HN 0.704 nan 8.250 nan 0.000 0.517 141 G N -0.126 108.830 108.800 0.260 0.000 3.039 141 G HA2 0.755 4.714 3.960 -0.002 0.000 0.159 141 G HA3 0.755 4.714 3.960 -0.002 0.000 0.159 141 G C -0.822 174.060 174.900 -0.030 0.000 1.284 141 G CA -0.315 44.733 45.100 -0.086 0.000 0.996 141 G HN 0.126 nan 8.290 nan 0.000 0.592 142 S N -1.845 113.672 115.700 -0.306 0.000 2.543 142 S HA 0.682 5.151 4.470 -0.002 0.000 0.273 142 S C -0.541 174.028 174.600 -0.052 0.000 1.152 142 S CA -0.234 57.944 58.200 -0.037 0.000 0.910 142 S CB 1.809 65.053 63.200 0.073 0.000 1.105 142 S HN 1.255 nan 8.310 nan 0.000 0.465 143 G N 0.871 109.769 108.800 0.164 0.000 2.682 143 G HA2 0.662 4.621 3.960 -0.002 0.000 0.300 143 G HA3 0.662 4.621 3.960 -0.002 0.000 0.300 143 G C -2.004 172.745 174.900 -0.252 0.000 1.391 143 G CA -0.591 44.476 45.100 -0.055 0.000 0.990 143 G HN 0.581 nan 8.290 nan 0.000 0.501 144 L N 1.124 122.067 121.223 -0.467 0.000 2.329 144 L HA 0.913 5.252 4.340 -0.002 0.000 0.279 144 L C -1.541 174.979 176.870 -0.583 0.000 1.014 144 L CA -1.011 53.689 54.840 -0.233 0.000 0.814 144 L CB 1.060 43.166 42.059 0.079 0.000 1.257 144 L HN 0.402 nan 8.230 nan 0.000 0.424 145 F N 5.338 125.453 119.950 0.274 0.000 2.578 145 F HA 0.670 5.196 4.527 -0.001 0.000 0.311 145 F C -0.454 175.477 175.800 0.219 0.000 1.094 145 F CA -0.580 57.558 58.000 0.229 0.000 0.923 145 F CB 1.814 40.878 39.000 0.107 0.000 1.230 145 F HN 0.179 nan 8.300 nan 0.000 0.450 146 I N 2.050 122.865 120.570 0.408 0.000 2.571 146 I HA 0.466 4.635 4.170 -0.002 0.000 0.289 146 I C -0.930 175.301 176.117 0.191 0.000 1.115 146 I CA -0.510 60.945 61.300 0.259 0.000 1.045 146 I CB 2.624 40.791 38.000 0.277 0.000 1.238 146 I HN 0.690 nan 8.210 nan 0.000 0.424 147 T N 1.380 115.989 114.554 0.092 0.000 2.907 147 T HA 0.426 4.775 4.350 -0.002 0.000 0.292 147 T C -0.986 173.724 174.700 0.017 0.000 1.043 147 T CA -0.732 61.399 62.100 0.052 0.000 1.003 147 T CB 1.822 70.716 68.868 0.043 0.000 1.084 147 T HN 0.309 nan 8.240 nan 0.000 0.483 148 Y N 1.854 122.043 120.300 -0.185 0.000 2.556 148 Y HA 0.333 4.882 4.550 -0.002 0.000 0.352 148 Y C 1.184 177.015 175.900 -0.115 0.000 1.006 148 Y CA -0.480 57.485 58.100 -0.225 0.000 1.277 148 Y CB -0.786 37.462 38.460 -0.355 0.000 1.136 148 Y HN 1.090 nan 8.280 nan 0.000 0.523 149 E N 1.354 121.338 120.200 -0.361 0.000 4.202 149 E HA -0.286 4.063 4.350 -0.002 0.000 0.388 149 E C -0.497 176.051 176.600 -0.086 0.000 0.580 149 E CA 0.879 57.086 56.400 -0.322 0.000 1.386 149 E CB -1.193 28.211 29.700 -0.493 0.000 1.836 149 E HN 0.717 nan 8.360 nan 0.000 0.378 150 H N 1.050 120.009 119.070 -0.184 0.000 2.685 150 H HA 0.180 4.735 4.556 -0.002 0.000 0.286 150 H C 0.119 175.390 175.328 -0.094 0.000 1.102 150 H CA -0.626 55.348 56.048 -0.124 0.000 1.254 150 H CB 0.531 30.231 29.762 -0.103 0.000 1.397 150 H HN 0.011 nan 8.280 nan 0.000 0.473 151 N N 4.295 122.970 118.700 -0.041 0.000 2.420 151 N HA -0.017 4.722 4.740 -0.002 0.000 0.262 151 N C 0.846 176.322 175.510 -0.056 0.000 1.144 151 N CA -0.034 52.989 53.050 -0.045 0.000 0.952 151 N CB 0.784 39.235 38.487 -0.060 0.000 1.081 151 N HN 0.591 nan 8.380 nan 0.000 0.480 152 L N 3.622 124.806 121.223 -0.065 0.000 2.395 152 L HA -0.028 4.311 4.340 -0.002 0.000 0.218 152 L C 1.551 178.333 176.870 -0.147 0.000 1.130 152 L CA 0.249 55.029 54.840 -0.100 0.000 0.826 152 L CB -0.054 41.926 42.059 -0.131 0.000 0.941 152 L HN 0.550 nan 8.230 nan 0.000 0.451 153 I N -0.528 119.941 120.570 -0.168 0.000 2.385 153 I HA -0.121 4.048 4.170 -0.002 0.000 0.244 153 I C 2.729 178.782 176.117 -0.107 0.000 1.089 153 I CA 1.557 62.740 61.300 -0.194 0.000 1.410 153 I CB -1.106 36.707 38.000 -0.313 0.000 1.117 153 I HN 0.236 nan 8.210 nan 0.000 0.429 154 S N 0.456 116.107 115.700 -0.081 0.000 2.453 154 S HA -0.118 4.351 4.470 -0.002 0.000 0.231 154 S C 1.172 175.731 174.600 -0.068 0.000 1.005 154 S CA 1.000 59.166 58.200 -0.057 0.000 0.949 154 S CB -0.621 62.552 63.200 -0.045 0.000 0.774 154 S HN 0.513 nan 8.310 nan 0.000 0.510 155 N N -0.065 118.586 118.700 -0.081 0.000 2.800 155 N HA -0.169 4.570 4.740 -0.002 0.000 0.250 155 N C -0.588 174.855 175.510 -0.112 0.000 1.078 155 N CA 0.981 53.981 53.050 -0.084 0.000 0.804 155 N CB -1.103 37.343 38.487 -0.070 0.000 1.135 155 N HN 0.710 nan 8.380 nan 0.000 0.565 156 Q N -0.287 119.437 119.800 -0.128 0.000 2.387 156 Q HA 0.618 4.957 4.340 -0.002 0.000 0.273 156 Q C -0.551 175.311 176.000 -0.230 0.000 1.089 156 Q CA -0.918 54.788 55.803 -0.161 0.000 0.824 156 Q CB 1.561 30.233 28.738 -0.111 0.000 1.367 156 Q HN 0.208 nan 8.270 nan 0.000 0.443 157 I N 1.781 122.180 120.570 -0.285 0.000 2.648 157 I HA -0.026 4.143 4.170 -0.002 0.000 0.284 157 I C -0.041 175.957 176.117 -0.198 0.000 1.153 157 I CA 0.875 61.981 61.300 -0.323 0.000 1.426 157 I CB 0.415 38.231 38.000 -0.305 0.000 1.381 157 I HN 0.444 nan 8.210 nan 0.000 0.571 158 E N 4.567 124.653 120.200 -0.189 0.000 2.331 158 E HA 0.223 4.572 4.350 -0.002 0.000 0.243 158 E C -0.911 175.590 176.600 -0.165 0.000 0.925 158 E CA -0.516 55.799 56.400 -0.141 0.000 0.760 158 E CB 0.960 30.594 29.700 -0.109 0.000 1.254 158 E HN 0.531 nan 8.360 nan 0.000 0.419 159 T N 1.151 115.624 114.554 -0.136 0.000 2.871 159 T HA 0.168 4.517 4.350 -0.002 0.000 0.296 159 T C 1.310 175.939 174.700 -0.118 0.000 0.998 159 T CA 1.063 63.081 62.100 -0.136 0.000 1.162 159 T CB 0.655 69.475 68.868 -0.080 0.000 0.947 159 T HN 0.848 nan 8.240 nan 0.000 0.536 160 G N 2.613 111.319 108.800 -0.156 0.000 2.162 160 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.260 160 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.260 160 G C 0.099 174.986 174.900 -0.022 0.000 0.976 160 G CA -0.043 45.034 45.100 -0.039 0.000 0.655 160 G HN 0.603 nan 8.290 nan 0.000 0.533 161 K N 0.064 120.387 120.400 -0.128 0.000 2.203 161 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 161 K C -0.082 176.461 176.600 -0.095 0.000 0.944 161 K CA -0.769 55.480 56.287 -0.064 0.000 0.829 161 K CB 2.703 35.169 32.500 -0.057 0.000 1.125 161 K HN 0.108 nan 8.250 nan 0.000 0.430 162 V N 1.539 121.430 119.914 -0.039 0.000 2.394 162 V HA 0.209 4.328 4.120 -0.002 0.000 0.282 162 V C -0.156 175.884 176.094 -0.089 0.000 1.031 162 V CA -0.881 61.336 62.300 -0.137 0.000 0.881 162 V CB 1.327 32.850 31.823 -0.500 0.000 0.982 162 V HN 0.772 nan 8.190 nan 0.000 0.451 163 C N 5.479 124.739 119.300 -0.066 0.000 2.255 163 C HA 0.601 5.060 4.460 -0.002 0.000 0.326 163 C C 0.304 175.325 174.990 0.051 0.000 1.258 163 C CA -0.666 58.354 59.018 0.003 0.000 1.676 163 C CB 0.445 28.187 27.740 0.003 0.000 2.314 163 C HN 0.677 nan 8.230 nan 0.000 0.509 164 V N 5.504 125.476 119.914 0.097 0.000 2.427 164 V HA 0.580 4.699 4.120 -0.002 0.000 0.286 164 V C -0.264 175.935 176.094 0.174 0.000 1.034 164 V CA -0.455 61.933 62.300 0.147 0.000 0.893 164 V CB 1.383 33.305 31.823 0.165 0.000 0.982 164 V HN 0.658 nan 8.190 nan 0.000 0.452 165 L N 5.842 127.205 121.223 0.234 0.000 2.409 165 L HA 0.715 5.054 4.340 -0.002 0.000 0.272 165 L C -1.395 175.716 176.870 0.401 0.000 0.980 165 L CA -0.344 54.660 54.840 0.273 0.000 0.826 165 L CB 1.708 43.883 42.059 0.192 0.000 1.268 165 L HN 0.568 nan 8.230 nan 0.000 0.407 166 F N 7.101 127.182 119.950 0.218 0.000 2.467 166 F HA 0.755 5.281 4.527 -0.002 0.000 0.336 166 F C -0.864 175.098 175.800 0.271 0.000 1.123 166 F CA -1.103 57.014 58.000 0.196 0.000 0.964 166 F CB 1.238 40.316 39.000 0.130 0.000 1.136 166 F HN 0.513 nan 8.300 nan 0.000 0.447 167 I N 3.337 123.731 120.570 -0.294 0.000 2.608 167 I HA 0.815 4.984 4.170 -0.002 0.000 0.295 167 I C -1.382 174.500 176.117 -0.392 0.000 1.049 167 I CA -0.407 60.748 61.300 -0.241 0.000 1.063 167 I CB 2.334 40.387 38.000 0.090 0.000 1.248 167 I HN 0.629 nan 8.210 nan 0.000 0.424 168 T N 2.915 117.341 114.554 -0.213 0.000 2.932 168 T HA 0.283 4.632 4.350 -0.002 0.000 0.318 168 T C -0.855 173.985 174.700 0.234 0.000 1.265 168 T CA -0.306 61.761 62.100 -0.054 0.000 1.036 168 T CB 1.906 70.643 68.868 -0.219 0.000 1.209 168 T HN 0.871 nan 8.240 nan 0.000 0.484 169 S N 2.220 118.081 115.700 0.267 0.000 2.560 169 S HA 0.294 4.763 4.470 -0.002 0.000 0.284 169 S C 1.269 175.826 174.600 -0.072 0.000 1.327 169 S CA -0.308 57.886 58.200 -0.011 0.000 1.055 169 S CB 0.050 63.219 63.200 -0.050 0.000 0.868 169 S HN 0.563 nan 8.310 nan 0.000 0.506 170 L N 3.273 124.388 121.223 -0.181 0.000 2.357 170 L HA 0.160 4.498 4.340 -0.002 0.000 0.211 170 L C 1.159 177.969 176.870 -0.100 0.000 1.075 170 L CA 0.034 54.815 54.840 -0.098 0.000 0.830 170 L CB -0.216 41.788 42.059 -0.092 0.000 0.996 170 L HN 0.651 nan 8.230 nan 0.000 0.467 171 S N -0.821 114.781 115.700 -0.163 0.000 2.654 171 S HA 0.425 4.894 4.470 -0.002 0.000 0.283 171 S C 0.210 174.757 174.600 -0.089 0.000 1.180 171 S CA -0.578 57.551 58.200 -0.117 0.000 1.021 171 S CB 1.284 64.402 63.200 -0.138 0.000 1.018 171 S HN 0.224 nan 8.310 nan 0.000 0.532 172 T N -1.117 113.406 114.554 -0.051 0.000 2.813 172 T HA 0.220 4.569 4.350 -0.002 0.000 0.297 172 T C 1.294 175.982 174.700 -0.020 0.000 1.036 172 T CA -0.120 61.964 62.100 -0.026 0.000 1.044 172 T CB -0.039 68.821 68.868 -0.014 0.000 0.993 172 T HN 0.584 nan 8.240 nan 0.000 0.535 173 T N 1.473 116.026 114.554 -0.001 0.000 2.803 173 T HA -0.053 4.296 4.350 -0.002 0.000 0.269 173 T C 2.204 176.910 174.700 0.011 0.000 1.052 173 T CA 1.451 63.559 62.100 0.014 0.000 1.136 173 T CB -0.725 68.157 68.868 0.023 0.000 0.864 173 T HN 0.829 nan 8.240 nan 0.000 0.467 174 A N 1.571 124.393 122.820 0.004 0.000 2.167 174 A HA 0.211 4.530 4.320 -0.002 0.000 0.214 174 A C 1.661 179.245 177.584 -0.001 0.000 1.151 174 A CA 0.508 52.547 52.037 0.004 0.000 0.735 174 A CB -0.448 18.554 19.000 0.003 0.000 0.802 174 A HN 0.557 nan 8.150 nan 0.000 0.467 175 S N -0.827 114.867 115.700 -0.010 0.000 2.606 175 S HA 0.288 4.757 4.470 -0.002 0.000 0.257 175 S C 0.504 175.097 174.600 -0.013 0.000 1.327 175 S CA 0.382 58.572 58.200 -0.018 0.000 0.984 175 S CB 0.938 64.116 63.200 -0.036 0.000 0.941 175 S HN 0.155 nan 8.310 nan 0.000 0.576 176 S N 0.264 115.955 115.700 -0.015 0.000 2.741 176 S HA 0.323 4.792 4.470 -0.002 0.000 0.247 176 S C -0.662 173.929 174.600 -0.015 0.000 1.050 176 S CA -0.505 57.690 58.200 -0.008 0.000 1.025 176 S CB 0.247 63.445 63.200 -0.002 0.000 0.897 176 S HN 0.773 nan 8.310 nan 0.000 0.508 177 T N 3.339 117.872 114.554 -0.035 0.000 2.812 177 T HA 0.352 4.701 4.350 -0.002 0.000 0.282 177 T C -0.527 174.119 174.700 -0.090 0.000 0.990 177 T CA -0.805 61.265 62.100 -0.050 0.000 0.960 177 T CB 0.885 69.718 68.868 -0.058 0.000 0.948 177 T HN 0.088 nan 8.240 nan 0.000 0.438 178 N N 2.444 121.107 118.700 -0.063 0.000 2.437 178 N HA 0.358 5.097 4.740 -0.002 0.000 0.243 178 N C -0.820 174.590 175.510 -0.167 0.000 1.041 178 N CA -0.202 52.788 53.050 -0.101 0.000 0.940 178 N CB 1.414 39.959 38.487 0.096 0.000 1.133 178 N HN 0.427 nan 8.380 nan 0.000 0.506 179 S N 2.617 118.039 115.700 -0.464 0.000 2.677 179 S HA 0.683 5.152 4.470 -0.002 0.000 0.283 179 S C -1.472 172.780 174.600 -0.579 0.000 1.159 179 S CA -0.565 57.437 58.200 -0.331 0.000 1.001 179 S CB 0.215 63.299 63.200 -0.194 0.000 1.032 179 S HN 0.320 nan 8.310 nan 0.000 0.487 180 F N 1.999 121.961 119.950 0.020 0.000 2.603 180 F HA 0.904 5.430 4.527 -0.002 0.000 0.317 180 F C 0.368 176.173 175.800 0.008 0.000 1.066 180 F CA -0.631 57.382 58.000 0.021 0.000 0.941 180 F CB 2.154 41.180 39.000 0.044 0.000 1.291 180 F HN 0.713 nan 8.300 nan 0.000 0.472 181 A N 0.834 123.776 122.820 0.203 0.000 2.583 181 A HA 0.893 5.212 4.320 -0.002 0.000 0.289 181 A C -2.201 175.444 177.584 0.102 0.000 1.151 181 A CA -0.717 51.362 52.037 0.070 0.000 0.695 181 A CB 1.729 20.726 19.000 -0.005 0.000 1.290 181 A HN 0.942 nan 8.150 nan 0.000 0.419 182 Y N -1.819 118.491 120.300 0.017 0.000 2.588 182 Y HA 0.845 5.394 4.550 -0.002 0.000 0.343 182 Y C -0.488 175.460 175.900 0.081 0.000 1.065 182 Y CA -1.057 57.041 58.100 -0.003 0.000 1.038 182 Y CB 1.079 39.549 38.460 0.017 0.000 1.297 182 Y HN 0.525 nan 8.280 nan 0.000 0.467 183 S N 0.920 116.858 115.700 0.396 0.000 2.568 183 S HA 0.979 5.448 4.470 -0.002 0.000 0.302 183 S C -0.995 173.865 174.600 0.435 0.000 1.082 183 S CA -0.358 58.064 58.200 0.370 0.000 1.009 183 S CB 1.606 65.003 63.200 0.329 0.000 1.069 183 S HN 1.142 nan 8.310 nan 0.000 0.500 184 A N 0.651 123.669 122.820 0.331 0.000 2.574 184 A HA 0.844 5.163 4.320 -0.002 0.000 0.297 184 A C -0.688 176.997 177.584 0.169 0.000 1.062 184 A CA -0.801 51.389 52.037 0.255 0.000 0.686 184 A CB 0.587 19.747 19.000 0.266 0.000 1.285 184 A HN 1.549 nan 8.150 nan 0.000 0.403 185 C N -0.731 118.648 119.300 0.132 0.000 3.311 185 C HA 0.912 5.371 4.460 -0.002 0.000 0.325 185 C C -0.466 174.575 174.990 0.086 0.000 1.352 185 C CA -0.604 58.473 59.018 0.098 0.000 1.308 185 C CB 1.117 28.908 27.740 0.085 0.000 1.619 185 C HN 0.991 nan 8.230 nan 0.000 0.469 186 S N 0.550 116.290 115.700 0.067 0.000 2.473 186 S HA 0.769 5.238 4.470 -0.002 0.000 0.307 186 S C -0.703 173.941 174.600 0.073 0.000 1.094 186 S CA -0.428 57.804 58.200 0.053 0.000 1.070 186 S CB 1.529 64.743 63.200 0.024 0.000 1.019 186 S HN 0.809 nan 8.310 nan 0.000 0.480 187 V N 5.314 125.287 119.914 0.099 0.000 2.444 187 V HA 0.382 4.501 4.120 -0.002 0.000 0.294 187 V C -2.489 173.685 176.094 0.133 0.000 1.022 187 V CA -2.321 60.072 62.300 0.155 0.000 0.850 187 V CB 1.499 33.521 31.823 0.333 0.000 0.992 187 V HN 0.605 nan 8.190 nan 0.000 0.426 188 P HA 0.088 nan 4.420 nan 0.000 0.264 188 P C 0.893 178.282 177.300 0.148 0.000 1.193 188 P CA 0.064 63.224 63.100 0.099 0.000 0.763 188 P CB 0.674 32.419 31.700 0.075 0.000 0.810 189 I N 3.827 124.488 120.570 0.152 0.000 2.423 189 I HA -0.281 3.888 4.170 -0.002 0.000 0.254 189 I C 1.452 177.671 176.117 0.170 0.000 1.151 189 I CA 1.871 63.279 61.300 0.180 0.000 1.421 189 I CB -0.394 37.733 38.000 0.212 0.000 1.079 189 I HN 0.293 nan 8.210 nan 0.000 0.431 190 E N 0.309 120.585 120.200 0.128 0.000 2.110 190 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 190 E C 1.480 178.141 176.600 0.101 0.000 0.988 190 E CA 1.513 57.973 56.400 0.101 0.000 0.804 190 E CB -0.361 29.382 29.700 0.072 0.000 0.745 190 E HN 0.510 nan 8.360 nan 0.000 0.458 191 D N -0.665 119.801 120.400 0.109 0.000 2.339 191 D HA -0.051 4.588 4.640 -0.002 0.000 0.217 191 D C -0.289 176.057 176.300 0.077 0.000 1.050 191 D CA -0.067 53.977 54.000 0.075 0.000 0.856 191 D CB -0.108 40.727 40.800 0.058 0.000 0.922 191 D HN 0.233 nan 8.370 nan 0.000 0.518 192 W N 2.509 123.783 121.300 -0.045 0.000 2.308 192 W HA 0.195 4.854 4.660 -0.001 0.000 0.324 192 W C -0.813 175.636 176.519 -0.118 0.000 1.387 192 W CA 0.309 57.591 57.345 -0.106 0.000 1.250 192 W CB 0.699 30.066 29.460 -0.155 0.000 1.257 192 W HN -0.166 nan 8.180 nan 0.000 0.554 193 D N 5.505 125.204 120.400 -1.168 0.000 2.736 193 D HA 0.144 4.783 4.640 -0.002 0.000 0.243 193 D C 0.225 175.808 176.300 -1.195 0.000 1.304 193 D CA -0.660 52.800 54.000 -0.901 0.000 0.934 193 D CB 0.559 41.125 40.800 -0.389 0.000 1.382 193 D HN 0.241 nan 8.370 nan 0.000 0.571 194 F N 2.326 121.768 119.950 -0.846 0.000 2.250 194 F HA -0.097 4.429 4.527 -0.002 0.000 0.301 194 F C 2.156 177.783 175.800 -0.288 0.000 1.077 194 F CA 0.842 58.532 58.000 -0.517 0.000 1.348 194 F CB -0.193 38.592 39.000 -0.358 0.000 1.040 194 F HN 0.359 nan 8.300 nan 0.000 0.509 195 N N -0.318 118.327 118.700 -0.091 0.000 2.446 195 N HA -0.069 4.670 4.740 -0.002 0.000 0.179 195 N C 1.272 176.768 175.510 -0.024 0.000 1.054 195 N CA 0.733 53.765 53.050 -0.030 0.000 0.905 195 N CB -0.040 38.430 38.487 -0.030 0.000 0.973 195 N HN -0.014 nan 8.380 nan 0.000 0.448 196 M N 0.138 119.673 119.600 -0.107 0.000 2.530 196 M HA 0.249 4.728 4.480 -0.002 0.000 0.231 196 M C -0.576 175.728 176.300 0.007 0.000 1.180 196 M CA 0.019 55.289 55.300 -0.049 0.000 0.985 196 M CB -0.633 31.897 32.600 -0.117 0.000 1.623 196 M HN -0.031 nan 8.290 nan 0.000 0.475 197 I N 0.965 121.569 120.570 0.057 0.000 2.509 197 I HA 0.367 4.536 4.170 -0.002 0.000 0.293 197 I C -0.116 176.108 176.117 0.177 0.000 1.020 197 I CA -0.217 61.145 61.300 0.103 0.000 1.088 197 I CB 1.952 39.968 38.000 0.027 0.000 1.267 197 I HN 0.164 nan 8.210 nan 0.000 0.430 198 K N 5.574 126.042 120.400 0.113 0.000 2.579 198 K HA 0.657 4.976 4.320 -0.002 0.000 0.284 198 K C -1.952 174.602 176.600 -0.076 0.000 0.990 198 K CA -0.948 55.358 56.287 0.032 0.000 0.880 198 K CB 1.431 33.933 32.500 0.003 0.000 1.488 198 K HN 0.378 nan 8.250 nan 0.000 0.425 199 L N 1.314 122.445 121.223 -0.153 0.000 2.307 199 L HA 0.542 4.881 4.340 -0.002 0.000 0.282 199 L C -0.295 176.477 176.870 -0.164 0.000 1.051 199 L CA -0.683 53.998 54.840 -0.264 0.000 0.804 199 L CB 1.719 43.575 42.059 -0.339 0.000 1.197 199 L HN 0.879 nan 8.230 nan 0.000 0.431 200 T N 1.020 115.487 114.554 -0.145 0.000 2.923 200 T HA 0.607 4.955 4.350 -0.002 0.000 0.311 200 T C -0.169 174.499 174.700 -0.053 0.000 1.183 200 T CA -0.009 62.030 62.100 -0.102 0.000 1.020 200 T CB 1.824 70.607 68.868 -0.142 0.000 1.165 200 T HN 0.646 nan 8.240 nan 0.000 0.482 201 A N 2.453 125.250 122.820 -0.039 0.000 2.538 201 A HA 0.437 4.756 4.320 -0.002 0.000 0.269 201 A C 1.005 178.581 177.584 -0.013 0.000 1.231 201 A CA 0.519 52.550 52.037 -0.010 0.000 0.948 201 A CB -0.172 18.828 19.000 0.000 0.000 1.110 201 A HN 0.896 nan 8.150 nan 0.000 0.529 202 E N -2.050 118.131 120.200 -0.033 0.000 2.583 202 E HA 0.084 4.433 4.350 -0.002 0.000 0.204 202 E C -0.184 176.395 176.600 -0.035 0.000 0.860 202 E CA 0.335 56.716 56.400 -0.032 0.000 1.473 202 E CB 0.071 29.746 29.700 -0.042 0.000 1.469 202 E HN 0.111 nan 8.360 nan 0.000 0.788 203 T N 1.733 116.244 114.554 -0.072 0.000 2.729 203 T HA 0.252 4.601 4.350 -0.002 0.000 0.296 203 T C -0.074 174.663 174.700 0.062 0.000 0.928 203 T CA -0.317 61.742 62.100 -0.068 0.000 1.045 203 T CB 1.368 70.065 68.868 -0.285 0.000 0.902 203 T HN 0.131 nan 8.240 nan 0.000 0.500 204 S N 2.379 118.130 115.700 0.084 0.000 2.575 204 S HA 0.264 4.733 4.470 -0.002 0.000 0.295 204 S C 0.412 175.110 174.600 0.164 0.000 1.267 204 S CA -0.504 57.756 58.200 0.101 0.000 1.074 204 S CB -1.138 62.103 63.200 0.068 0.000 0.829 204 S HN 1.016 nan 8.310 nan 0.000 0.497 205 C N 2.531 121.905 119.300 0.124 0.000 3.275 205 C HA 0.800 5.259 4.460 -0.002 0.000 0.340 205 C C 1.493 176.513 174.990 0.049 0.000 1.366 205 C CA -0.411 58.657 59.018 0.083 0.000 1.227 205 C CB 0.763 28.577 27.740 0.123 0.000 1.512 205 C HN 0.893 nan 8.230 nan 0.000 0.461 206 A N 0.915 123.744 122.820 0.015 0.000 1.873 206 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 206 A C 2.423 180.030 177.584 0.039 0.000 1.193 206 A CA 3.037 55.086 52.037 0.019 0.000 0.629 206 A CB -1.340 17.663 19.000 0.005 0.000 0.826 206 A HN 1.736 nan 8.150 nan 0.000 0.447 207 S N -0.911 114.821 115.700 0.053 0.000 2.382 207 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 207 S C 1.944 176.600 174.600 0.093 0.000 1.027 207 S CA 1.287 59.538 58.200 0.084 0.000 0.991 207 S CB -0.460 62.806 63.200 0.109 0.000 0.823 207 S HN 0.485 nan 8.310 nan 0.000 0.469 208 L N 0.815 122.090 121.223 0.086 0.000 1.994 208 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 208 L C 2.541 179.447 176.870 0.060 0.000 1.071 208 L CA 2.075 56.961 54.840 0.077 0.000 0.745 208 L CB -1.226 40.877 42.059 0.073 0.000 0.892 208 L HN 0.408 nan 8.230 nan 0.000 0.431 209 T N 0.057 114.641 114.554 0.050 0.000 2.622 209 T HA -0.237 4.112 4.350 -0.002 0.000 0.266 209 T C 1.884 176.603 174.700 0.032 0.000 1.047 209 T CA 1.539 63.661 62.100 0.036 0.000 1.159 209 T CB -0.514 68.371 68.868 0.029 0.000 0.863 209 T HN 0.527 nan 8.240 nan 0.000 0.422 210 A N 0.929 123.769 122.820 0.032 0.000 1.948 210 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 210 A C 2.255 179.856 177.584 0.029 0.000 1.177 210 A CA 1.995 54.046 52.037 0.024 0.000 0.636 210 A CB -0.673 18.338 19.000 0.018 0.000 0.815 210 A HN 0.372 nan 8.150 nan 0.000 0.449 211 M N -0.651 118.980 119.600 0.052 0.000 2.156 211 M HA -0.031 4.448 4.480 -0.002 0.000 0.264 211 M C 2.093 178.422 176.300 0.048 0.000 1.067 211 M CA 2.064 57.404 55.300 0.066 0.000 1.131 211 M CB -0.904 31.769 32.600 0.121 0.000 1.368 211 M HN 0.388 nan 8.290 nan 0.000 0.416 212 T N 0.788 115.368 114.554 0.043 0.000 2.746 212 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 212 T C 1.632 176.344 174.700 0.019 0.000 1.039 212 T CA 1.575 63.693 62.100 0.031 0.000 1.142 212 T CB -0.404 68.481 68.868 0.028 0.000 0.866 212 T HN 0.366 nan 8.240 nan 0.000 0.444 213 N N 1.194 119.904 118.700 0.017 0.000 2.149 213 N HA 0.006 4.745 4.740 -0.002 0.000 0.188 213 N C 1.851 177.364 175.510 0.005 0.000 1.019 213 N CA 0.849 53.904 53.050 0.009 0.000 0.857 213 N CB -0.495 37.997 38.487 0.007 0.000 0.997 213 N HN 0.340 nan 8.380 nan 0.000 0.426 214 L N 0.253 121.480 121.223 0.005 0.000 2.072 214 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 214 L C 2.226 179.093 176.870 -0.005 0.000 1.079 214 L CA 0.501 55.340 54.840 -0.002 0.000 0.752 214 L CB -0.292 41.765 42.059 -0.004 0.000 0.906 214 L HN -0.066 nan 8.230 nan 0.000 0.436 215 V N 0.280 120.195 119.914 0.001 0.000 2.324 215 V HA -0.324 3.795 4.120 -0.002 0.000 0.250 215 V C 1.854 177.944 176.094 -0.007 0.000 1.060 215 V CA 1.851 64.148 62.300 -0.004 0.000 1.042 215 V CB -0.661 31.167 31.823 0.008 0.000 0.650 215 V HN 0.524 nan 8.190 nan 0.000 0.450 216 N N 0.017 118.716 118.700 -0.002 0.000 2.571 216 N HA -0.047 4.692 4.740 -0.002 0.000 0.189 216 N C 1.607 177.114 175.510 -0.005 0.000 1.154 216 N CA 0.837 53.886 53.050 -0.002 0.000 0.907 216 N CB 0.038 38.526 38.487 0.001 0.000 0.977 216 N HN 0.434 nan 8.380 nan 0.000 0.449 217 S N -0.154 115.541 115.700 -0.008 0.000 2.575 217 S HA 0.205 4.674 4.470 -0.002 0.000 0.215 217 S C 0.766 175.357 174.600 -0.014 0.000 0.966 217 S CA -0.057 58.138 58.200 -0.010 0.000 0.911 217 S CB 0.442 63.636 63.200 -0.010 0.000 0.780 217 S HN 0.178 nan 8.310 nan 0.000 0.514 218 L N 1.058 122.271 121.223 -0.017 0.000 2.352 218 L HA 0.464 4.803 4.340 -0.002 0.000 0.269 218 L C 0.035 176.895 176.870 -0.016 0.000 1.034 218 L CA -1.082 53.746 54.840 -0.021 0.000 0.806 218 L CB 0.732 42.772 42.059 -0.032 0.000 1.244 218 L HN -0.157 nan 8.230 nan 0.000 0.447 219 V N 2.694 122.598 119.914 -0.016 0.000 2.557 219 V HA -0.060 4.059 4.120 -0.002 0.000 0.301 219 V C -1.260 174.828 176.094 -0.011 0.000 1.026 219 V CA -0.459 61.834 62.300 -0.012 0.000 1.137 219 V CB 0.549 32.365 31.823 -0.012 0.000 0.917 219 V HN 0.715 nan 8.190 nan 0.000 0.484 220 P HA -0.178 nan 4.420 nan 0.000 0.218 220 P C 1.595 178.891 177.300 -0.007 0.000 1.154 220 P CA 1.821 64.917 63.100 -0.006 0.000 0.872 220 P CB 0.096 31.793 31.700 -0.004 0.000 0.790 221 G N -0.485 108.311 108.800 -0.007 0.000 2.470 221 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 221 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 221 G C 1.180 176.075 174.900 -0.009 0.000 1.121 221 G CA 0.449 45.545 45.100 -0.007 0.000 0.766 221 G HN 0.346 nan 8.290 nan 0.000 0.553 222 E N -0.217 119.974 120.200 -0.014 0.000 2.479 222 E HA 0.115 4.464 4.350 -0.002 0.000 0.193 222 E C 0.582 177.167 176.600 -0.024 0.000 1.049 222 E CA -0.414 55.974 56.400 -0.021 0.000 0.870 222 E CB 0.362 30.045 29.700 -0.028 0.000 0.944 222 E HN 0.260 nan 8.360 nan 0.000 0.492 223 R N 1.377 121.867 120.500 -0.016 0.000 2.347 223 R HA 0.142 4.481 4.340 -0.002 0.000 0.304 223 R C 0.141 176.436 176.300 -0.008 0.000 1.072 223 R CA 0.211 56.302 56.100 -0.014 0.000 0.980 223 R CB 0.908 31.204 30.300 -0.007 0.000 0.986 223 R HN -0.097 nan 8.270 nan 0.000 0.448 224 T N 2.121 116.670 114.554 -0.008 0.000 2.849 224 T HA 0.104 4.453 4.350 -0.002 0.000 0.284 224 T C 0.149 174.857 174.700 0.014 0.000 1.004 224 T CA -0.436 61.666 62.100 0.004 0.000 1.021 224 T CB 0.592 69.462 68.868 0.004 0.000 1.013 224 T HN 0.434 nan 8.240 nan 0.000 0.527 225 R N 2.493 123.006 120.500 0.021 0.000 2.316 225 R HA 0.236 4.575 4.340 -0.002 0.000 0.314 225 R C -2.484 173.842 176.300 0.043 0.000 1.069 225 R CA -1.318 54.798 56.100 0.026 0.000 0.959 225 R CB 0.133 30.447 30.300 0.022 0.000 0.987 225 R HN 0.296 nan 8.270 nan 0.000 0.446 226 P HA -0.001 nan 4.420 nan 0.000 0.271 226 P C -1.139 176.208 177.300 0.078 0.000 1.216 226 P CA -0.355 62.785 63.100 0.066 0.000 0.771 226 P CB 1.288 33.020 31.700 0.052 0.000 0.864 227 V N 1.497 121.489 119.914 0.129 0.000 2.876 227 V HA 0.968 5.086 4.120 -0.002 0.000 0.312 227 V C -0.391 175.799 176.094 0.159 0.000 1.085 227 V CA -0.562 61.801 62.300 0.105 0.000 0.945 227 V CB 2.071 33.934 31.823 0.066 0.000 1.017 227 V HN 0.640 nan 8.190 nan 0.000 0.428 228 G N 3.155 111.979 108.800 0.040 0.000 2.498 228 G HA2 0.614 4.573 3.960 -0.002 0.000 0.312 228 G HA3 0.614 4.573 3.960 -0.002 0.000 0.312 228 G C -1.279 173.548 174.900 -0.123 0.000 1.230 228 G CA -1.032 44.106 45.100 0.065 0.000 0.968 228 G HN 1.268 nan 8.290 nan 0.000 0.481 229 L N 1.675 122.863 121.223 -0.058 0.000 2.342 229 L HA 0.460 4.799 4.340 -0.002 0.000 0.285 229 L C -0.798 176.101 176.870 0.048 0.000 1.095 229 L CA -0.809 53.979 54.840 -0.087 0.000 0.843 229 L CB -0.164 41.931 42.059 0.061 0.000 1.201 229 L HN 0.478 nan 8.230 nan 0.000 0.445 230 Y N 5.485 125.729 120.300 -0.093 0.000 2.328 230 Y HA 0.577 5.127 4.550 -0.001 0.000 0.337 230 Y C -0.848 175.026 175.900 -0.043 0.000 1.008 230 Y CA -0.645 57.424 58.100 -0.051 0.000 1.129 230 Y CB 1.479 39.907 38.460 -0.053 0.000 1.185 230 Y HN 0.473 nan 8.280 nan 0.000 0.476 231 V N 6.216 125.953 119.914 -0.294 0.000 2.567 231 V HA 0.366 4.485 4.120 -0.002 0.000 0.298 231 V C -1.505 174.384 176.094 -0.341 0.000 1.047 231 V CA -0.541 61.635 62.300 -0.207 0.000 0.880 231 V CB 1.699 33.481 31.823 -0.068 0.000 1.009 231 V HN 0.870 nan 8.190 nan 0.000 0.429 232 D N 6.284 126.528 120.400 -0.261 0.000 3.133 232 D HA 0.396 5.035 4.640 -0.002 0.000 0.288 232 D C -0.338 175.894 176.300 -0.114 0.000 1.346 232 D CA -0.035 53.833 54.000 -0.219 0.000 0.934 232 D CB -0.089 40.666 40.800 -0.076 0.000 1.042 232 D HN 0.662 nan 8.370 nan 0.000 0.506 233 I N 2.676 123.181 120.570 -0.109 0.000 2.411 233 I HA 0.287 4.456 4.170 -0.002 0.000 0.284 233 I C -2.051 174.035 176.117 -0.051 0.000 1.012 233 I CA -2.028 59.229 61.300 -0.072 0.000 1.119 233 I CB 1.991 39.951 38.000 -0.066 0.000 1.261 233 I HN -0.040 nan 8.210 nan 0.000 0.448 234 P HA 0.154 nan 4.420 nan 0.000 0.269 234 P C 0.820 178.111 177.300 -0.016 0.000 1.209 234 P CA 0.593 63.675 63.100 -0.031 0.000 0.776 234 P CB 1.213 32.899 31.700 -0.023 0.000 0.876 235 G N 1.035 109.827 108.800 -0.013 0.000 2.420 235 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.221 235 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.221 235 G C -0.080 174.820 174.900 -0.000 0.000 1.117 235 G CA 0.018 45.116 45.100 -0.003 0.000 0.657 235 G HN 0.576 nan 8.290 nan 0.000 0.512 236 V N 3.223 123.136 119.914 -0.002 0.000 2.521 236 V HA 0.525 4.644 4.120 -0.002 0.000 0.286 236 V C 1.014 177.101 176.094 -0.012 0.000 1.034 236 V CA 0.725 63.027 62.300 0.003 0.000 1.045 236 V CB 0.986 32.816 31.823 0.012 0.000 0.974 236 V HN 1.013 nan 8.190 nan 0.000 0.480 237 T N 2.390 116.944 114.554 0.000 0.000 2.888 237 T HA 0.656 5.005 4.350 -0.002 0.000 0.284 237 T C -0.592 174.116 174.700 0.013 0.000 1.017 237 T CA -0.722 61.375 62.100 -0.004 0.000 1.022 237 T CB 1.767 70.635 68.868 0.001 0.000 1.013 237 T HN 0.689 nan 8.240 nan 0.000 0.465 238 V N 2.848 122.769 119.914 0.011 0.000 2.370 238 V HA 0.633 4.752 4.120 -0.002 0.000 0.283 238 V C -0.218 175.906 176.094 0.051 0.000 1.023 238 V CA -0.260 62.065 62.300 0.041 0.000 0.857 238 V CB 1.079 32.927 31.823 0.043 0.000 0.985 238 V HN 1.145 nan 8.190 nan 0.000 0.443 239 T N 5.290 119.889 114.554 0.075 0.000 2.845 239 T HA 0.466 4.815 4.350 -0.002 0.000 0.288 239 T C 0.075 174.813 174.700 0.064 0.000 0.980 239 T CA -0.101 62.037 62.100 0.063 0.000 1.071 239 T CB 1.092 70.007 68.868 0.077 0.000 0.941 239 T HN 0.865 nan 8.240 nan 0.000 0.487 240 T N 2.431 116.988 114.554 0.004 0.000 2.855 240 T HA 0.528 4.877 4.350 -0.002 0.000 0.281 240 T C 0.780 175.368 174.700 -0.187 0.000 1.007 240 T CA -0.800 61.265 62.100 -0.059 0.000 1.009 240 T CB 1.413 70.275 68.868 -0.009 0.000 0.983 240 T HN 0.743 nan 8.240 nan 0.000 0.455 241 S N 2.198 117.639 115.700 -0.432 0.000 2.596 241 S HA 0.755 5.223 4.470 -0.002 0.000 0.262 241 S C 0.488 174.945 174.600 -0.239 0.000 1.218 241 S CA -0.619 57.275 58.200 -0.509 0.000 0.998 241 S CB 0.257 62.807 63.200 -1.083 0.000 1.060 241 S HN 0.931 nan 8.310 nan 0.000 0.552 242 A N 0.818 123.532 122.820 -0.176 0.000 2.256 242 A HA 0.678 4.997 4.320 -0.002 0.000 0.318 242 A C 0.573 178.121 177.584 -0.060 0.000 1.103 242 A CA -0.259 51.728 52.037 -0.084 0.000 0.860 242 A CB 0.163 19.136 19.000 -0.044 0.000 1.182 242 A HN 1.454 nan 8.150 nan 0.000 0.501 243 S N -0.022 115.666 115.700 -0.021 0.000 2.576 243 S HA 0.359 4.828 4.470 -0.002 0.000 0.276 243 S C 0.511 175.139 174.600 0.046 0.000 1.339 243 S CA 0.321 58.528 58.200 0.012 0.000 1.039 243 S CB 1.357 64.557 63.200 0.000 0.000 0.902 243 S HN 0.638 nan 8.310 nan 0.000 0.516 244 S N 1.301 117.063 115.700 0.104 0.000 2.891 244 S HA 0.488 4.957 4.470 -0.002 0.000 0.247 244 S C 1.567 176.263 174.600 0.159 0.000 1.063 244 S CA 0.251 58.536 58.200 0.140 0.000 0.857 244 S CB -0.310 63.008 63.200 0.197 0.000 0.800 244 S HN 1.753 nan 8.310 nan 0.000 0.540 245 G N 1.659 110.599 108.800 0.234 0.000 2.179 245 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 245 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 245 G C 0.099 175.207 174.900 0.346 0.000 0.977 245 G CA 0.665 45.902 45.100 0.228 0.000 0.641 245 G HN 1.363 nan 8.290 nan 0.000 0.533 246 S N -1.102 114.816 115.700 0.363 0.000 2.537 246 S HA 0.687 5.156 4.470 -0.002 0.000 0.270 246 S C -0.258 174.204 174.600 -0.230 0.000 1.142 246 S CA -0.713 57.569 58.200 0.136 0.000 0.870 246 S CB 1.576 64.802 63.200 0.044 0.000 1.112 246 S HN 0.943 nan 8.310 nan 0.000 0.466 247 L N 2.705 123.459 121.223 -0.782 0.000 2.640 247 L HA 0.161 4.500 4.340 -0.002 0.000 0.280 247 L C -1.308 175.389 176.870 -0.288 0.000 1.229 247 L CA -1.020 53.349 54.840 -0.786 0.000 0.919 247 L CB 0.321 41.996 42.059 -0.640 0.000 1.168 247 L HN 0.666 nan 8.230 nan 0.000 0.496 248 P HA -0.054 nan 4.420 nan 0.000 0.225 248 P C -0.340 176.874 177.300 -0.144 0.000 1.148 248 P CA 0.997 64.070 63.100 -0.045 0.000 0.779 248 P CB 0.288 32.053 31.700 0.108 0.000 0.780 249 L N -0.497 120.617 121.223 -0.182 0.000 2.505 249 L HA 0.233 4.572 4.340 -0.002 0.000 0.266 249 L C 0.469 177.239 176.870 -0.167 0.000 0.954 249 L CA -0.086 54.627 54.840 -0.212 0.000 0.852 249 L CB 2.221 44.084 42.059 -0.326 0.000 1.282 249 L HN -0.133 nan 8.230 nan 0.000 0.403 250 T N -1.235 113.225 114.554 -0.157 0.000 2.969 250 T HA 0.177 4.526 4.350 -0.002 0.000 0.250 250 T C 0.635 175.151 174.700 -0.307 0.000 1.021 250 T CA 0.215 62.215 62.100 -0.167 0.000 1.003 250 T CB 0.725 69.486 68.868 -0.179 0.000 1.040 250 T HN 0.545 nan 8.240 nan 0.000 0.492 251 T N 0.220 114.608 114.554 -0.277 0.000 2.739 251 T HA 0.677 5.026 4.350 -0.002 0.000 0.303 251 T C -2.185 172.382 174.700 -0.221 0.000 1.389 251 T CA -0.822 61.063 62.100 -0.358 0.000 1.001 251 T CB 1.500 70.205 68.868 -0.272 0.000 1.436 251 T HN 0.250 nan 8.240 nan 0.000 0.500 252 I N 2.666 123.128 120.570 -0.181 0.000 2.499 252 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 252 I C -2.398 173.670 176.117 -0.082 0.000 1.048 252 I CA -2.404 58.831 61.300 -0.109 0.000 1.062 252 I CB 2.577 40.546 38.000 -0.053 0.000 1.238 252 I HN 0.464 nan 8.210 nan 0.000 0.426 253 P HA 0.066 nan 4.420 nan 0.000 0.264 253 P C 0.501 177.778 177.300 -0.037 0.000 1.193 253 P CA -0.046 63.027 63.100 -0.045 0.000 0.763 253 P CB 0.966 32.653 31.700 -0.021 0.000 0.810 254 A N 3.426 126.226 122.820 -0.035 0.000 2.024 254 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 254 A C 1.988 179.558 177.584 -0.024 0.000 1.164 254 A CA 1.406 53.426 52.037 -0.027 0.000 0.643 254 A CB -1.152 17.834 19.000 -0.024 0.000 0.806 254 A HN 0.443 nan 8.150 nan 0.000 0.451 255 V N 0.626 120.526 119.914 -0.024 0.000 3.217 255 V HA -0.065 4.054 4.120 -0.002 0.000 0.264 255 V C 0.836 176.875 176.094 -0.092 0.000 1.135 255 V CA 1.277 63.559 62.300 -0.030 0.000 1.142 255 V CB -0.865 30.957 31.823 -0.002 0.000 0.754 255 V HN 0.533 nan 8.190 nan 0.000 0.484 256 T N 3.257 117.744 114.554 -0.111 0.000 2.867 256 T HA 0.088 4.437 4.350 -0.002 0.000 0.297 256 T C -2.340 172.224 174.700 -0.226 0.000 0.989 256 T CA -0.536 61.421 62.100 -0.238 0.000 1.159 256 T CB 0.738 69.538 68.868 -0.114 0.000 0.928 256 T HN 0.209 nan 8.240 nan 0.000 0.538 257 P HA 0.202 nan 4.420 nan 0.000 0.263 257 P C -0.734 176.500 177.300 -0.109 0.000 1.247 257 P CA -0.427 62.527 63.100 -0.243 0.000 0.876 257 P CB 0.141 31.535 31.700 -0.510 0.000 0.928 258 L N 4.712 125.956 121.223 0.035 0.000 2.317 258 L HA 0.405 4.744 4.340 -0.002 0.000 0.281 258 L C 0.487 177.466 176.870 0.181 0.000 1.024 258 L CA -0.161 54.739 54.840 0.101 0.000 0.810 258 L CB 0.982 43.103 42.059 0.103 0.000 1.240 258 L HN 0.277 nan 8.230 nan 0.000 0.427 259 I N 3.092 123.800 120.570 0.231 0.000 3.136 259 I HA 0.212 4.381 4.170 -0.002 0.000 0.262 259 I C -0.376 176.038 176.117 0.494 0.000 1.132 259 I CA 0.214 61.714 61.300 0.333 0.000 1.450 259 I CB 0.342 38.523 38.000 0.301 0.000 1.315 259 I HN 0.468 nan 8.210 nan 0.000 0.460 260 F N 0.716 120.864 119.950 0.330 0.000 2.578 260 F HA 0.612 5.138 4.527 -0.002 0.000 0.311 260 F C -0.546 175.419 175.800 0.274 0.000 1.094 260 F CA -0.564 57.656 58.000 0.366 0.000 0.923 260 F CB 1.935 41.239 39.000 0.505 0.000 1.230 260 F HN -0.239 nan 8.300 nan 0.000 0.450 261 S N 4.356 119.774 115.700 -0.471 0.000 2.592 261 S HA 0.879 5.347 4.470 -0.002 0.000 0.275 261 S C -1.780 172.511 174.600 -0.516 0.000 1.169 261 S CA 0.099 58.156 58.200 -0.239 0.000 0.958 261 S CB 1.127 64.444 63.200 0.195 0.000 1.095 261 S HN 1.575 nan 8.310 nan 0.000 0.471 262 A N 3.543 126.067 122.820 -0.493 0.000 2.512 262 A HA 0.665 4.983 4.320 -0.002 0.000 0.294 262 A C -1.962 175.496 177.584 -0.211 0.000 1.054 262 A CA -0.488 51.368 52.037 -0.302 0.000 0.756 262 A CB 0.921 19.742 19.000 -0.299 0.000 1.293 262 A HN 1.418 nan 8.150 nan 0.000 0.395 263 Y N 1.705 121.881 120.300 -0.206 0.000 2.401 263 Y HA 0.602 5.152 4.550 -0.001 0.000 0.330 263 Y C -0.217 175.665 175.900 -0.031 0.000 1.071 263 Y CA -0.163 57.835 58.100 -0.170 0.000 1.049 263 Y CB 1.894 40.162 38.460 -0.321 0.000 1.239 263 Y HN 0.740 nan 8.280 nan 0.000 0.437 264 T N 4.818 119.020 114.554 -0.587 0.000 2.928 264 T HA 0.305 4.654 4.350 -0.002 0.000 0.284 264 T C 0.753 175.035 174.700 -0.696 0.000 1.008 264 T CA -0.965 60.878 62.100 -0.427 0.000 1.057 264 T CB 1.767 70.489 68.868 -0.243 0.000 1.018 264 T HN 0.698 nan 8.240 nan 0.000 0.493 265 K N 0.283 120.552 120.400 -0.218 0.000 2.365 265 K HA 0.046 4.365 4.320 -0.002 0.000 0.197 265 K C 0.493 177.073 176.600 -0.034 0.000 1.042 265 K CA 0.755 57.022 56.287 -0.034 0.000 0.987 265 K CB 0.250 32.814 32.500 0.107 0.000 0.779 265 K HN 0.552 nan 8.250 nan 0.000 0.484 266 Q N 0.862 120.620 119.800 -0.071 0.000 2.357 266 Q HA 0.108 4.446 4.340 -0.002 0.000 0.266 266 Q C 0.504 176.479 176.000 -0.042 0.000 1.021 266 Q CA -0.250 55.536 55.803 -0.028 0.000 0.784 266 Q CB 2.261 30.997 28.738 -0.003 0.000 1.243 266 Q HN -0.092 nan 8.270 nan 0.000 0.465 267 V N 3.344 123.250 119.914 -0.014 0.000 2.568 267 V HA -0.293 3.826 4.120 -0.002 0.000 0.253 267 V C 1.113 177.217 176.094 0.017 0.000 1.072 267 V CA 2.177 64.481 62.300 0.007 0.000 1.084 267 V CB 0.070 31.912 31.823 0.032 0.000 0.676 267 V HN 0.759 nan 8.190 nan 0.000 0.469 268 E N 0.170 120.376 120.200 0.010 0.000 2.331 268 E HA -0.181 4.168 4.350 -0.002 0.000 0.199 268 E C 1.838 178.445 176.600 0.012 0.000 1.008 268 E CA 1.276 57.683 56.400 0.013 0.000 0.843 268 E CB -0.100 29.606 29.700 0.010 0.000 0.761 268 E HN 0.734 nan 8.360 nan 0.000 0.507 269 E N -0.510 119.693 120.200 0.005 0.000 2.548 269 E HA 0.064 4.412 4.350 -0.002 0.000 0.206 269 E C 1.175 177.781 176.600 0.010 0.000 1.005 269 E CA -0.135 56.269 56.400 0.006 0.000 0.951 269 E CB 0.655 30.354 29.700 -0.002 0.000 1.035 269 E HN 0.031 nan 8.360 nan 0.000 0.470 270 V N 0.649 120.578 119.914 0.025 0.000 2.660 270 V HA -0.237 3.882 4.120 -0.002 0.000 0.257 270 V C 1.924 178.046 176.094 0.047 0.000 1.088 270 V CA 2.369 64.703 62.300 0.056 0.000 1.106 270 V CB -0.491 31.409 31.823 0.129 0.000 0.686 270 V HN 0.468 nan 8.190 nan 0.000 0.481 271 G N -0.005 108.814 108.800 0.032 0.000 2.476 271 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 271 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 271 G C 1.728 176.648 174.900 0.034 0.000 1.164 271 G CA 1.714 46.829 45.100 0.024 0.000 0.768 271 G HN 0.860 nan 8.290 nan 0.000 0.560 272 V N -0.923 119.013 119.914 0.036 0.000 2.626 272 V HA -0.016 4.103 4.120 -0.002 0.000 0.252 272 V C 2.579 178.715 176.094 0.070 0.000 1.067 272 V CA 1.591 63.919 62.300 0.047 0.000 1.081 272 V CB -0.412 31.435 31.823 0.040 0.000 0.686 272 V HN 0.346 nan 8.190 nan 0.000 0.468 273 I N 1.397 122.011 120.570 0.072 0.000 2.315 273 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 273 I C 2.573 178.789 176.117 0.165 0.000 1.117 273 I CA 2.129 63.505 61.300 0.127 0.000 1.404 273 I CB -0.466 37.597 38.000 0.104 0.000 1.071 273 I HN 0.471 nan 8.210 nan 0.000 0.419 274 N N 0.128 118.885 118.700 0.095 0.000 2.142 274 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 274 N C 1.696 177.286 175.510 0.132 0.000 1.023 274 N CA 2.001 55.105 53.050 0.091 0.000 0.852 274 N CB -0.089 38.411 38.487 0.022 0.000 0.998 274 N HN 0.168 nan 8.380 nan 0.000 0.424 275 T N 0.629 115.243 114.554 0.100 0.000 2.777 275 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 275 T C 1.753 176.527 174.700 0.123 0.000 1.040 275 T CA 0.914 63.065 62.100 0.085 0.000 1.141 275 T CB -0.383 68.519 68.868 0.058 0.000 0.868 275 T HN 0.179 nan 8.240 nan 0.000 0.444 276 L N 0.521 121.843 121.223 0.165 0.000 2.012 276 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 276 L C 2.159 179.233 176.870 0.340 0.000 1.073 276 L CA 1.753 56.729 54.840 0.228 0.000 0.748 276 L CB -0.959 41.234 42.059 0.223 0.000 0.891 276 L HN 0.272 nan 8.230 nan 0.000 0.431 277 Y N 0.319 120.723 120.300 0.174 0.000 2.145 277 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 277 Y C 2.405 178.347 175.900 0.069 0.000 1.145 277 Y CA 1.789 59.867 58.100 -0.037 0.000 1.148 277 Y CB -0.766 37.525 38.460 -0.281 0.000 0.981 277 Y HN 0.268 nan 8.280 nan 0.000 0.507 278 A N -0.360 122.465 122.820 0.008 0.000 1.940 278 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 278 A C 2.014 179.514 177.584 -0.140 0.000 1.176 278 A CA 1.801 53.786 52.037 -0.086 0.000 0.631 278 A CB -0.940 18.060 19.000 -0.001 0.000 0.814 278 A HN 0.441 nan 8.150 nan 0.000 0.446 279 L N -0.341 120.848 121.223 -0.056 0.000 2.418 279 L HA 0.087 4.426 4.340 -0.002 0.000 0.218 279 L C 2.353 179.053 176.870 -0.284 0.000 1.125 279 L CA 1.518 56.293 54.840 -0.109 0.000 0.835 279 L CB -0.818 41.300 42.059 0.099 0.000 0.953 279 L HN 0.295 nan 8.230 nan 0.000 0.454 280 S N -1.665 113.924 115.700 -0.185 0.000 2.461 280 S HA 0.045 4.514 4.470 -0.002 0.000 0.228 280 S C -0.181 173.865 174.600 -0.923 0.000 1.005 280 S CA 0.429 58.366 58.200 -0.439 0.000 0.942 280 S CB -0.068 62.926 63.200 -0.344 0.000 0.776 280 S HN 0.288 nan 8.310 nan 0.000 0.514 281 Y N -0.224 119.882 120.300 -0.323 0.000 2.477 281 Y HA 0.541 5.089 4.550 -0.002 0.000 0.347 281 Y C -0.529 175.220 175.900 -0.252 0.000 0.981 281 Y CA -1.254 56.643 58.100 -0.339 0.000 1.033 281 Y CB 0.822 38.933 38.460 -0.581 0.000 1.245 281 Y HN -0.136 nan 8.280 nan 0.000 0.455 282 L N 4.238 125.453 121.223 -0.013 0.000 2.395 282 L HA 0.466 4.805 4.340 -0.002 0.000 0.269 282 L C -1.717 175.153 176.870 0.000 0.000 1.133 282 L CA -1.289 53.530 54.840 -0.035 0.000 0.812 282 L CB -0.252 41.805 42.059 -0.004 0.000 1.125 282 L HN 0.532 nan 8.230 nan 0.000 0.452 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 283 P CB 0.000 31.685 31.700 -0.025 0.000 0.726