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 2clp_1_H DATA FIRST_RESID 38 DATA SEQUENCE RPATVLGAME MGRRMDAPTS AAVTRAFLER GHTEIDTAFV YSEGQSETIL DATA SEQUENCE GGLGLRLGGS DCRVKIDTKA IPLFGNSLKP DSLRFQLETS LKRLQCPRVD DATA SEQUENCE LFYLHMPDHS TPVEETLRAC HQLHQEGKFV ELGLSNYAAW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNAITRQ VETELFPCLR HFGLRFYAFN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNTW AEMYRNRYWK EHHFEGIALV EKALQAAYGA DATA SEQUENCE SAPSMTSATL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAAAEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.325 176.300 0.041 0.000 0.893 38 R CA 0.000 56.104 56.100 0.007 0.000 0.921 38 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 39 P HA 0.313 nan 4.420 nan 0.000 0.267 39 P C -0.508 176.877 177.300 0.142 0.000 1.205 39 P CA 0.145 63.284 63.100 0.066 0.000 0.765 39 P CB 1.153 32.843 31.700 -0.016 0.000 0.828 40 A N 3.527 126.401 122.820 0.090 0.000 2.409 40 A HA 0.404 4.724 4.320 0.000 0.000 0.246 40 A C 0.272 177.917 177.584 0.102 0.000 1.099 40 A CA 0.299 52.394 52.037 0.098 0.000 0.789 40 A CB -0.279 18.743 19.000 0.036 0.000 1.053 40 A HN 0.551 nan 8.150 nan 0.000 0.503 41 T N 0.505 115.115 114.554 0.092 0.000 2.841 41 T HA 0.534 4.884 4.350 0.000 0.000 0.285 41 T C -0.723 174.022 174.700 0.074 0.000 0.991 41 T CA -0.314 61.797 62.100 0.019 0.000 0.966 41 T CB 1.190 69.914 68.868 -0.241 0.000 0.962 41 T HN 0.516 nan 8.240 nan 0.000 0.438 42 V N 3.649 123.588 119.914 0.041 0.000 2.628 42 V HA 0.517 4.637 4.120 0.000 0.000 0.306 42 V C -0.392 175.655 176.094 -0.078 0.000 1.045 42 V CA -1.076 61.254 62.300 0.049 0.000 0.905 42 V CB 1.960 33.712 31.823 -0.118 0.000 0.997 42 V HN 0.715 nan 8.190 nan 0.000 0.436 43 L N 3.900 124.887 121.223 -0.393 0.000 2.278 43 L HA 0.646 4.986 4.340 0.000 0.000 0.287 43 L C 0.816 177.503 176.870 -0.305 0.000 1.072 43 L CA 0.368 54.803 54.840 -0.674 0.000 0.819 43 L CB 0.570 41.777 42.059 -1.421 0.000 1.176 43 L HN 0.790 nan 8.230 nan 0.000 0.435 44 G N 4.446 113.127 108.800 -0.198 0.000 2.396 44 G HA2 0.429 4.389 3.960 0.000 0.000 0.292 44 G HA3 0.429 4.389 3.960 0.000 0.000 0.292 44 G C 0.418 175.227 174.900 -0.151 0.000 1.106 44 G CA 0.069 45.090 45.100 -0.132 0.000 1.055 44 G HN 1.017 nan 8.290 nan 0.000 0.424 45 A N 3.513 126.263 122.820 -0.117 0.000 2.532 45 A HA 0.267 4.588 4.320 0.000 0.000 0.273 45 A C 1.625 179.130 177.584 -0.130 0.000 1.342 45 A CA -0.057 51.924 52.037 -0.092 0.000 0.929 45 A CB -0.164 18.822 19.000 -0.024 0.000 1.051 45 A HN 0.737 nan 8.150 nan 0.000 0.521 46 M N -1.040 118.367 119.600 -0.322 0.000 2.200 46 M HA -0.041 4.439 4.480 0.000 0.000 0.265 46 M C 1.509 177.608 176.300 -0.335 0.000 1.066 46 M CA 1.700 56.612 55.300 -0.647 0.000 1.127 46 M CB 0.150 32.206 32.600 -0.908 0.000 1.379 46 M HN 0.348 nan 8.290 nan 0.000 0.420 47 E N 0.154 120.224 120.200 -0.217 0.000 2.502 47 E HA 0.125 4.476 4.350 0.000 0.000 0.194 47 E C -0.185 176.368 176.600 -0.078 0.000 1.062 47 E CA 0.122 56.443 56.400 -0.132 0.000 0.867 47 E CB -0.081 29.556 29.700 -0.104 0.000 0.888 47 E HN 0.467 nan 8.360 nan 0.000 0.510 48 M N -0.323 119.235 119.600 -0.071 0.000 2.227 48 M HA 0.178 4.658 4.480 0.000 0.000 0.349 48 M C 1.064 177.352 176.300 -0.020 0.000 1.443 48 M CA 0.866 56.145 55.300 -0.035 0.000 1.110 48 M CB 0.710 33.295 32.600 -0.026 0.000 1.773 48 M HN 0.297 nan 8.290 nan 0.000 0.463 49 G N 2.484 111.276 108.800 -0.014 0.000 2.258 49 G HA2 -0.268 3.693 3.960 0.000 0.000 0.233 49 G HA3 -0.268 3.693 3.960 0.000 0.000 0.233 49 G C 0.821 175.715 174.900 -0.009 0.000 1.006 49 G CA 0.571 45.666 45.100 -0.008 0.000 0.620 49 G HN 0.657 nan 8.290 nan 0.000 0.511 50 R N -0.141 120.350 120.500 -0.015 0.000 1.921 50 R HA 0.470 4.810 4.340 0.000 0.000 0.190 50 R C 2.445 178.740 176.300 -0.008 0.000 1.595 50 R CA 0.651 56.745 56.100 -0.010 0.000 1.236 50 R CB -0.063 30.227 30.300 -0.017 0.000 1.010 50 R HN 0.187 nan 8.270 nan 0.000 0.482 51 R N -0.546 119.946 120.500 -0.014 0.000 2.161 51 R HA 0.230 4.570 4.340 0.000 0.000 0.213 51 R C 0.048 176.346 176.300 -0.004 0.000 1.055 51 R CA 0.716 56.813 56.100 -0.005 0.000 0.996 51 R CB 0.297 30.595 30.300 -0.005 0.000 0.901 51 R HN 0.221 nan 8.270 nan 0.000 0.456 52 M N 1.834 121.427 119.600 -0.011 0.000 2.205 52 M HA 0.162 4.642 4.480 0.000 0.000 0.344 52 M C -0.774 175.523 176.300 -0.005 0.000 1.085 52 M CA -1.066 54.230 55.300 -0.007 0.000 1.001 52 M CB 1.694 34.287 32.600 -0.012 0.000 1.626 52 M HN 0.006 nan 8.290 nan 0.000 0.442 53 D N 2.606 123.006 120.400 0.000 0.000 2.393 53 D HA 0.242 4.882 4.640 0.000 0.000 0.246 53 D C 1.003 177.305 176.300 0.002 0.000 1.275 53 D CA -0.342 53.659 54.000 0.001 0.000 0.979 53 D CB 0.377 41.179 40.800 0.003 0.000 1.101 53 D HN 0.598 nan 8.370 nan 0.000 0.505 54 A N -0.079 122.743 122.820 0.004 0.000 1.865 54 A HA -0.087 4.233 4.320 0.000 0.000 0.217 54 A C -0.291 177.299 177.584 0.009 0.000 1.191 54 A CA 1.892 53.932 52.037 0.006 0.000 0.623 54 A CB -1.919 17.085 19.000 0.007 0.000 0.826 54 A HN 0.573 nan 8.150 nan 0.000 0.444 55 P HA -0.132 nan 4.420 nan 0.000 0.214 55 P C 1.512 178.821 177.300 0.014 0.000 1.163 55 P CA 2.080 65.187 63.100 0.012 0.000 0.889 55 P CB -0.369 31.337 31.700 0.011 0.000 0.790 56 T N -0.997 113.564 114.554 0.012 0.000 2.759 56 T HA -0.113 4.238 4.350 0.000 0.000 0.269 56 T C 1.980 176.687 174.700 0.012 0.000 1.042 56 T CA 1.746 63.854 62.100 0.012 0.000 1.140 56 T CB -0.864 68.010 68.868 0.009 0.000 0.864 56 T HN 0.100 nan 8.240 nan 0.000 0.455 57 S N 1.133 116.837 115.700 0.008 0.000 2.368 57 S HA 0.047 4.517 4.470 0.000 0.000 0.224 57 S C 2.598 177.206 174.600 0.014 0.000 1.029 57 S CA 0.837 59.039 58.200 0.004 0.000 0.988 57 S CB -0.491 62.708 63.200 -0.002 0.000 0.838 57 S HN 0.591 nan 8.310 nan 0.000 0.462 58 A N 1.665 124.497 122.820 0.019 0.000 1.902 58 A HA 0.077 4.397 4.320 0.000 0.000 0.217 58 A C 2.346 179.952 177.584 0.038 0.000 1.181 58 A CA 1.734 53.788 52.037 0.029 0.000 0.623 58 A CB -1.091 17.925 19.000 0.026 0.000 0.818 58 A HN 0.507 nan 8.150 nan 0.000 0.443 59 A N -0.660 122.180 122.820 0.034 0.000 1.902 59 A HA -0.029 4.291 4.320 0.000 0.000 0.217 59 A C 2.246 179.863 177.584 0.054 0.000 1.181 59 A CA 1.838 53.899 52.037 0.040 0.000 0.623 59 A CB -0.959 18.060 19.000 0.031 0.000 0.818 59 A HN 0.392 nan 8.150 nan 0.000 0.443 60 V N -0.150 119.793 119.914 0.047 0.000 2.343 60 V HA -0.218 3.902 4.120 0.000 0.000 0.247 60 V C 2.766 178.919 176.094 0.099 0.000 1.051 60 V CA 2.467 64.803 62.300 0.060 0.000 1.036 60 V CB -1.094 30.744 31.823 0.026 0.000 0.654 60 V HN 0.647 nan 8.190 nan 0.000 0.451 61 T N 0.007 114.608 114.554 0.078 0.000 2.746 61 T HA -0.194 4.156 4.350 0.000 0.000 0.267 61 T C 2.336 177.143 174.700 0.178 0.000 1.039 61 T CA 2.013 64.186 62.100 0.122 0.000 1.142 61 T CB -0.449 68.465 68.868 0.076 0.000 0.866 61 T HN 0.640 nan 8.240 nan 0.000 0.444 62 R N 1.307 121.877 120.500 0.118 0.000 2.083 62 R HA 0.215 4.555 4.340 0.000 0.000 0.237 62 R C 2.700 179.065 176.300 0.110 0.000 1.137 62 R CA 1.953 58.113 56.100 0.099 0.000 0.951 62 R CB -1.553 28.786 30.300 0.065 0.000 0.851 62 R HN 0.533 nan 8.270 nan 0.000 0.434 63 A N -0.007 122.885 122.820 0.120 0.000 1.877 63 A HA -0.002 4.318 4.320 0.000 0.000 0.216 63 A C 2.265 179.945 177.584 0.160 0.000 1.186 63 A CA 1.589 53.696 52.037 0.117 0.000 0.620 63 A CB -0.652 18.414 19.000 0.111 0.000 0.822 63 A HN 0.707 nan 8.150 nan 0.000 0.443 64 F N 0.675 120.665 119.950 0.067 0.000 2.095 64 F HA -0.164 4.363 4.527 0.000 0.000 0.298 64 F C 1.877 177.757 175.800 0.132 0.000 1.104 64 F CA 1.927 59.991 58.000 0.106 0.000 1.232 64 F CB -0.260 38.784 39.000 0.074 0.000 0.987 64 F HN 0.141 nan 8.300 nan 0.000 0.475 65 L N 0.232 121.521 121.223 0.111 0.000 2.109 65 L HA -0.077 4.263 4.340 0.000 0.000 0.207 65 L C 2.725 179.551 176.870 -0.075 0.000 1.086 65 L CA 1.351 56.178 54.840 -0.020 0.000 0.760 65 L CB -1.549 40.572 42.059 0.104 0.000 0.910 65 L HN 0.295 nan 8.230 nan 0.000 0.437 66 E N 0.352 120.539 120.200 -0.022 0.000 2.515 66 E HA -0.121 4.229 4.350 0.000 0.000 0.201 66 E C 1.900 178.452 176.600 -0.079 0.000 1.071 66 E CA 0.537 56.916 56.400 -0.036 0.000 0.880 66 E CB -0.439 29.261 29.700 -0.000 0.000 0.828 66 E HN 0.303 nan 8.360 nan 0.000 0.540 67 R N -1.148 119.273 120.500 -0.131 0.000 2.359 67 R HA 0.240 4.580 4.340 0.000 0.000 0.231 67 R C 1.527 177.566 176.300 -0.435 0.000 0.913 67 R CA 0.475 56.446 56.100 -0.215 0.000 1.075 67 R CB 0.180 30.406 30.300 -0.123 0.000 1.087 67 R HN 0.596 nan 8.270 nan 0.000 0.515 68 G N 1.116 109.704 108.800 -0.353 0.000 2.179 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 68 G C 0.228 174.876 174.900 -0.420 0.000 0.977 68 G CA 0.128 45.023 45.100 -0.342 0.000 0.641 68 G HN 0.394 nan 8.290 nan 0.000 0.533 69 H N -0.542 118.291 119.070 -0.395 0.000 2.597 69 H HA 0.529 5.085 4.556 0.000 0.000 0.370 69 H C 1.167 176.300 175.328 -0.325 0.000 1.281 69 H CA 0.947 56.698 56.048 -0.494 0.000 1.422 69 H CB 1.472 30.587 29.762 -1.078 0.000 1.524 69 H HN 0.173 nan 8.280 nan 0.000 0.607 70 T N -0.827 113.777 114.554 0.083 0.000 3.048 70 T HA 0.027 4.377 4.350 0.000 0.000 0.254 70 T C 0.209 175.085 174.700 0.295 0.000 0.942 70 T CA -0.057 62.143 62.100 0.167 0.000 0.931 70 T CB 0.482 69.413 68.868 0.105 0.000 1.220 70 T HN 0.596 nan 8.240 nan 0.000 0.503 71 E N 0.759 121.177 120.200 0.362 0.000 2.207 71 E HA 0.623 4.973 4.350 0.000 0.000 0.270 71 E C -1.324 175.399 176.600 0.205 0.000 0.927 71 E CA -0.678 55.877 56.400 0.259 0.000 0.799 71 E CB 1.293 31.111 29.700 0.197 0.000 1.172 71 E HN 0.379 nan 8.360 nan 0.000 0.404 72 I N 2.698 123.334 120.570 0.110 0.000 2.498 72 I HA 0.251 4.421 4.170 0.000 0.000 0.290 72 I C -1.005 175.143 176.117 0.052 0.000 1.032 72 I CA -0.875 60.420 61.300 -0.008 0.000 1.073 72 I CB 2.088 40.075 38.000 -0.022 0.000 1.251 72 I HN 0.537 nan 8.210 nan 0.000 0.426 73 D N 3.970 124.383 120.400 0.023 0.000 2.349 73 D HA 0.478 5.118 4.640 0.000 0.000 0.232 73 D C -0.532 175.828 176.300 0.100 0.000 1.071 73 D CA 0.045 54.096 54.000 0.084 0.000 0.832 73 D CB 1.477 42.319 40.800 0.069 0.000 1.086 73 D HN 0.516 nan 8.370 nan 0.000 0.504 74 T N 1.741 116.374 114.554 0.131 0.000 2.693 74 T HA 0.886 5.236 4.350 0.000 0.000 0.278 74 T C -1.664 173.037 174.700 0.000 0.000 0.994 74 T CA -0.349 61.871 62.100 0.200 0.000 1.033 74 T CB 1.146 70.101 68.868 0.144 0.000 1.342 74 T HN 0.528 nan 8.240 nan 0.000 0.538 75 A N 0.058 122.761 122.820 -0.194 0.000 2.605 75 A HA 0.593 4.913 4.320 0.000 0.000 0.294 75 A C 0.009 177.478 177.584 -0.191 0.000 1.062 75 A CA -0.562 51.209 52.037 -0.443 0.000 0.682 75 A CB 0.405 18.657 19.000 -1.248 0.000 1.278 75 A HN 0.865 nan 8.150 nan 0.000 0.410 76 F N 1.811 121.678 119.950 -0.139 0.000 2.184 76 F HA -0.141 4.386 4.527 0.000 0.000 0.301 76 F C 1.576 177.348 175.800 -0.047 0.000 1.076 76 F CA 2.973 60.950 58.000 -0.037 0.000 1.295 76 F CB 0.226 39.243 39.000 0.029 0.000 1.026 76 F HN 0.326 nan 8.300 nan 0.000 0.494 77 V N -0.452 119.386 119.914 -0.127 0.000 3.354 77 V HA 0.010 4.131 4.120 0.000 0.000 0.258 77 V C 0.309 176.369 176.094 -0.058 0.000 1.159 77 V CA -0.013 62.202 62.300 -0.143 0.000 1.125 77 V CB -0.610 31.260 31.823 0.078 0.000 0.774 77 V HN 0.173 nan 8.190 nan 0.000 0.464 78 Y N 1.578 121.843 120.300 -0.058 0.000 2.620 78 Y HA 0.096 4.646 4.550 0.000 0.000 0.330 78 Y C 1.474 177.325 175.900 -0.081 0.000 1.186 78 Y CA 0.314 58.376 58.100 -0.063 0.000 1.467 78 Y CB 0.362 38.792 38.460 -0.051 0.000 1.262 78 Y HN 0.472 nan 8.280 nan 0.000 0.550 79 S N 0.878 116.643 115.700 0.107 0.000 3.378 79 S HA -0.315 4.155 4.470 0.000 0.000 0.365 79 S C 0.379 174.965 174.600 -0.024 0.000 0.951 79 S CA 0.665 58.883 58.200 0.029 0.000 1.274 79 S CB -2.377 60.831 63.200 0.014 0.000 0.915 79 S HN 1.377 nan 8.310 nan 0.000 0.513 80 E N -0.812 119.350 120.200 -0.063 0.000 2.604 80 E HA 0.011 4.361 4.350 0.000 0.000 0.255 80 E C 1.534 178.027 176.600 -0.179 0.000 1.164 80 E CA 1.786 58.102 56.400 -0.140 0.000 0.737 80 E CB -2.533 27.103 29.700 -0.106 0.000 1.317 80 E HN 2.810 nan 8.360 nan 0.000 0.417 81 G N -3.930 104.761 108.800 -0.182 0.000 2.175 81 G HA2 0.021 3.981 3.960 0.000 0.000 0.244 81 G HA3 0.021 3.981 3.960 0.000 0.000 0.244 81 G C 1.346 176.199 174.900 -0.077 0.000 0.982 81 G CA 1.480 46.471 45.100 -0.181 0.000 0.641 81 G HN 2.094 nan 8.290 nan 0.000 0.527 82 Q N 0.199 119.971 119.800 -0.048 0.000 2.224 82 Q HA 0.264 4.604 4.340 0.000 0.000 0.203 82 Q C 2.724 178.724 176.000 -0.001 0.000 0.970 82 Q CA 2.440 58.230 55.803 -0.021 0.000 0.865 82 Q CB -0.639 28.088 28.738 -0.018 0.000 0.922 82 Q HN 1.393 nan 8.270 nan 0.000 0.445 83 S N 0.283 115.993 115.700 0.016 0.000 2.344 83 S HA -0.211 4.260 4.470 0.000 0.000 0.217 83 S C 2.129 176.751 174.600 0.037 0.000 1.033 83 S CA 1.796 60.019 58.200 0.040 0.000 1.017 83 S CB -0.350 62.912 63.200 0.103 0.000 0.941 83 S HN 0.724 nan 8.310 nan 0.000 0.430 84 E N 0.223 120.446 120.200 0.038 0.000 2.118 84 E HA -0.105 4.245 4.350 0.000 0.000 0.195 84 E C 2.315 178.933 176.600 0.030 0.000 0.992 84 E CA 1.635 58.060 56.400 0.041 0.000 0.804 84 E CB -1.407 28.318 29.700 0.042 0.000 0.741 84 E HN 0.848 nan 8.360 nan 0.000 0.458 85 T N 0.454 115.018 114.554 0.015 0.000 2.857 85 T HA 0.032 4.382 4.350 0.000 0.000 0.266 85 T C 1.988 176.698 174.700 0.015 0.000 1.048 85 T CA 1.033 63.141 62.100 0.013 0.000 1.139 85 T CB -0.255 68.615 68.868 0.002 0.000 0.874 85 T HN 0.233 nan 8.240 nan 0.000 0.455 86 I N 0.921 121.500 120.570 0.014 0.000 2.113 86 I HA -0.161 4.010 4.170 0.000 0.000 0.238 86 I C 2.324 178.453 176.117 0.020 0.000 1.070 86 I CA 1.375 62.684 61.300 0.014 0.000 1.332 86 I CB -0.407 37.599 38.000 0.010 0.000 1.044 86 I HN 0.185 nan 8.210 nan 0.000 0.402 87 L N 0.358 121.596 121.223 0.024 0.000 2.042 87 L HA -0.182 4.158 4.340 0.000 0.000 0.210 87 L C 2.622 179.513 176.870 0.033 0.000 1.076 87 L CA 1.610 56.468 54.840 0.030 0.000 0.749 87 L CB -1.236 40.844 42.059 0.035 0.000 0.893 87 L HN 0.364 nan 8.230 nan 0.000 0.432 88 G N -0.557 108.263 108.800 0.033 0.000 2.470 88 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 88 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 88 G C 1.322 176.238 174.900 0.027 0.000 1.121 88 G CA 0.681 45.800 45.100 0.032 0.000 0.766 88 G HN 0.508 nan 8.290 nan 0.000 0.553 89 G N -0.110 108.704 108.800 0.024 0.000 3.434 89 G HA2 0.340 4.301 3.960 0.000 0.000 0.258 89 G HA3 0.340 4.301 3.960 0.000 0.000 0.258 89 G C 1.002 175.915 174.900 0.022 0.000 1.128 89 G CA -0.372 44.740 45.100 0.021 0.000 0.792 89 G HN 0.374 nan 8.290 nan 0.000 0.539 90 L N 0.443 121.682 121.223 0.027 0.000 2.653 90 L HA 0.247 4.588 4.340 0.000 0.000 0.231 90 L C 1.777 178.666 176.870 0.031 0.000 1.153 90 L CA 0.169 55.027 54.840 0.030 0.000 0.933 90 L CB 0.147 42.227 42.059 0.035 0.000 1.175 90 L HN 0.268 nan 8.230 nan 0.000 0.473 91 G N 1.018 109.834 108.800 0.028 0.000 2.341 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.292 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.292 91 G C 0.629 175.548 174.900 0.031 0.000 1.021 91 G CA 0.243 45.359 45.100 0.026 0.000 0.905 91 G HN 0.418 nan 8.290 nan 0.000 0.508 92 L N -0.903 120.342 121.223 0.036 0.000 2.612 92 L HA 0.289 4.629 4.340 0.000 0.000 0.230 92 L C 2.222 179.115 176.870 0.039 0.000 1.140 92 L CA 0.398 55.263 54.840 0.042 0.000 0.896 92 L CB -0.420 41.671 42.059 0.053 0.000 1.065 92 L HN 0.761 nan 8.230 nan 0.000 0.447 93 R N 0.660 121.179 120.500 0.032 0.000 3.301 93 R HA -0.201 4.140 4.340 0.000 0.000 0.249 93 R C 0.143 176.462 176.300 0.032 0.000 0.964 93 R CA 1.080 57.197 56.100 0.028 0.000 0.653 93 R CB -3.380 26.934 30.300 0.024 0.000 1.043 93 R HN 0.384 nan 8.270 nan 0.000 0.454 94 L N -0.384 120.862 121.223 0.037 0.000 2.499 94 L HA 0.364 4.705 4.340 0.000 0.000 0.281 94 L C 2.174 179.067 176.870 0.037 0.000 1.234 94 L CA 1.429 56.295 54.840 0.044 0.000 0.839 94 L CB 0.559 42.647 42.059 0.050 0.000 1.104 94 L HN 1.012 nan 8.230 nan 0.000 0.500 95 G N 1.438 110.263 108.800 0.042 0.000 2.220 95 G HA2 -0.247 3.713 3.960 0.000 0.000 0.269 95 G HA3 -0.247 3.713 3.960 0.000 0.000 0.269 95 G C 0.595 175.509 174.900 0.022 0.000 0.977 95 G CA 0.159 45.280 45.100 0.034 0.000 0.634 95 G HN 1.062 nan 8.290 nan 0.000 0.539 96 G N -0.632 108.182 108.800 0.022 0.000 2.616 96 G HA2 0.522 4.482 3.960 0.000 0.000 0.268 96 G HA3 0.522 4.482 3.960 0.000 0.000 0.268 96 G C 1.103 176.012 174.900 0.016 0.000 1.213 96 G CA 0.876 45.985 45.100 0.015 0.000 0.926 96 G HN 0.598 nan 8.290 nan 0.000 0.523 97 S N -0.495 115.212 115.700 0.011 0.000 2.377 97 S HA 0.045 4.515 4.470 0.000 0.000 0.223 97 S C 1.677 176.285 174.600 0.015 0.000 1.030 97 S CA 1.025 59.232 58.200 0.011 0.000 0.970 97 S CB -0.299 62.904 63.200 0.005 0.000 0.830 97 S HN 0.897 nan 8.310 nan 0.000 0.473 98 D N 0.811 121.219 120.400 0.013 0.000 2.671 98 D HA 0.427 5.067 4.640 0.000 0.000 0.228 98 D C -0.357 175.955 176.300 0.020 0.000 1.102 98 D CA 0.001 54.010 54.000 0.015 0.000 1.044 98 D CB -0.799 40.008 40.800 0.012 0.000 1.113 98 D HN 0.415 nan 8.370 nan 0.000 0.480 99 C N 0.378 119.693 119.300 0.025 0.000 2.817 99 C HA 0.732 5.192 4.460 0.000 0.000 0.385 99 C C 1.446 176.459 174.990 0.039 0.000 1.050 99 C CA 0.290 59.328 59.018 0.033 0.000 1.245 99 C CB 0.577 28.339 27.740 0.037 0.000 1.706 99 C HN 0.725 nan 8.230 nan 0.000 0.488 100 R N 2.932 123.457 120.500 0.041 0.000 2.127 100 R HA 0.342 4.683 4.340 0.000 0.000 0.217 100 R C 0.661 177.000 176.300 0.064 0.000 1.074 100 R CA 1.657 57.783 56.100 0.044 0.000 0.991 100 R CB -0.635 29.686 30.300 0.035 0.000 0.895 100 R HN 0.757 nan 8.270 nan 0.000 0.450 101 V N 2.231 122.191 119.914 0.076 0.000 2.583 101 V HA 0.222 4.342 4.120 0.000 0.000 0.287 101 V C -0.162 175.994 176.094 0.103 0.000 1.051 101 V CA -0.495 61.868 62.300 0.105 0.000 1.010 101 V CB 1.620 33.511 31.823 0.114 0.000 0.988 101 V HN 0.417 nan 8.190 nan 0.000 0.478 102 K N 4.582 125.056 120.400 0.124 0.000 2.159 102 K HA 0.597 4.917 4.320 0.000 0.000 0.266 102 K C -0.587 176.091 176.600 0.129 0.000 0.975 102 K CA -0.573 55.787 56.287 0.121 0.000 0.865 102 K CB 1.919 34.498 32.500 0.132 0.000 1.087 102 K HN 0.547 nan 8.250 nan 0.000 0.446 103 I N 1.871 122.512 120.570 0.117 0.000 2.474 103 I HA 0.447 4.618 4.170 0.000 0.000 0.294 103 I C -1.275 174.921 176.117 0.131 0.000 1.005 103 I CA -0.796 60.574 61.300 0.116 0.000 1.113 103 I CB 1.834 39.892 38.000 0.097 0.000 1.289 103 I HN 0.612 nan 8.210 nan 0.000 0.436 104 D N 4.708 125.198 120.400 0.149 0.000 2.505 104 D HA 0.590 5.230 4.640 0.000 0.000 0.249 104 D C -0.557 175.852 176.300 0.181 0.000 1.082 104 D CA -0.181 53.931 54.000 0.187 0.000 0.839 104 D CB 2.041 43.020 40.800 0.297 0.000 1.317 104 D HN 0.498 nan 8.370 nan 0.000 0.497 105 T N 0.457 115.128 114.554 0.196 0.000 2.838 105 T HA 0.710 5.060 4.350 0.000 0.000 0.292 105 T C -1.499 173.290 174.700 0.149 0.000 1.113 105 T CA -0.686 61.511 62.100 0.162 0.000 1.008 105 T CB 1.229 70.206 68.868 0.181 0.000 1.259 105 T HN 0.288 nan 8.240 nan 0.000 0.520 106 K N 0.365 120.789 120.400 0.040 0.000 2.512 106 K HA 0.799 5.119 4.320 0.000 0.000 0.263 106 K C -1.524 175.079 176.600 0.005 0.000 0.966 106 K CA -1.184 55.027 56.287 -0.126 0.000 0.851 106 K CB 2.252 34.544 32.500 -0.348 0.000 1.395 106 K HN 0.625 nan 8.250 nan 0.000 0.440 107 A N 2.273 125.017 122.820 -0.126 0.000 2.343 107 A HA 0.723 5.043 4.320 0.000 0.000 0.316 107 A C -0.342 177.232 177.584 -0.016 0.000 1.104 107 A CA -0.891 51.124 52.037 -0.036 0.000 0.768 107 A CB 0.386 19.381 19.000 -0.009 0.000 1.213 107 A HN 0.771 nan 8.150 nan 0.000 0.456 108 I N 0.198 120.775 120.570 0.012 0.000 2.750 108 I HA 0.722 4.892 4.170 0.000 0.000 0.308 108 I C -2.396 173.683 176.117 -0.063 0.000 1.016 108 I CA -2.781 58.494 61.300 -0.041 0.000 1.098 108 I CB 2.745 40.679 38.000 -0.109 0.000 1.279 108 I HN 0.329 nan 8.210 nan 0.000 0.454 109 P HA 0.367 nan 4.420 nan 0.000 0.257 109 P C -0.468 176.718 177.300 -0.192 0.000 1.737 109 P CA -0.005 63.022 63.100 -0.123 0.000 1.130 109 P CB 0.334 31.954 31.700 -0.135 0.000 1.572 110 L N -0.485 120.562 121.223 -0.293 0.000 2.365 110 L HA 0.464 4.805 4.340 0.000 0.000 0.267 110 L C 0.908 177.492 176.870 -0.476 0.000 1.033 110 L CA -0.804 53.649 54.840 -0.645 0.000 0.802 110 L CB 0.146 41.420 42.059 -1.308 0.000 1.267 110 L HN 0.021 nan 8.230 nan 0.000 0.457 111 F N -0.638 119.329 119.950 0.027 0.000 2.183 111 F HA -0.302 4.225 4.527 0.000 0.000 0.318 111 F C 1.633 177.443 175.800 0.018 0.000 0.130 111 F CA 0.727 58.745 58.000 0.031 0.000 0.912 111 F CB -1.609 37.425 39.000 0.057 0.000 4.135 111 F HN 0.613 nan 8.300 nan 0.000 0.137 112 G N 0.719 109.659 108.800 0.233 0.000 2.501 112 G HA2 -0.118 3.843 3.960 0.000 0.000 0.220 112 G HA3 -0.118 3.843 3.960 0.000 0.000 0.220 112 G C 0.339 175.280 174.900 0.068 0.000 1.114 112 G CA 0.970 46.133 45.100 0.105 0.000 0.757 112 G HN 0.494 nan 8.290 nan 0.000 0.559 113 N N 0.367 119.125 118.700 0.097 0.000 2.515 113 N HA 0.374 5.114 4.740 0.000 0.000 0.279 113 N C 0.009 175.519 175.510 0.000 0.000 1.164 113 N CA 0.189 53.267 53.050 0.047 0.000 0.982 113 N CB 1.659 40.193 38.487 0.079 0.000 1.170 113 N HN 0.303 nan 8.380 nan 0.000 0.474 114 S N -0.288 115.408 115.700 -0.008 0.000 2.810 114 S HA 0.509 4.979 4.470 0.000 0.000 0.315 114 S C 0.286 174.873 174.600 -0.022 0.000 1.138 114 S CA -0.836 57.352 58.200 -0.020 0.000 0.889 114 S CB 0.954 64.152 63.200 -0.005 0.000 1.236 114 S HN 0.431 nan 8.310 nan 0.000 0.548 115 L N 0.269 121.477 121.223 -0.024 0.000 2.872 115 L HA 0.334 4.674 4.340 0.000 0.000 0.245 115 L C 0.377 177.246 176.870 -0.002 0.000 1.211 115 L CA -0.204 54.628 54.840 -0.014 0.000 1.013 115 L CB -0.304 41.742 42.059 -0.021 0.000 1.326 115 L HN 0.543 nan 8.230 nan 0.000 0.525 116 K N 0.806 121.209 120.400 0.005 0.000 2.276 116 K HA 0.087 4.407 4.320 0.000 0.000 0.259 116 K C -1.414 175.194 176.600 0.013 0.000 1.001 116 K CA -1.471 54.822 56.287 0.010 0.000 0.927 116 K CB 0.594 33.105 32.500 0.019 0.000 0.969 116 K HN -0.236 nan 8.250 nan 0.000 0.490 117 P HA -0.220 nan 4.420 nan 0.000 0.215 117 P C 0.319 177.616 177.300 -0.006 0.000 1.163 117 P CA 1.466 64.558 63.100 -0.013 0.000 0.894 117 P CB 0.203 31.887 31.700 -0.026 0.000 0.791 118 D N -1.358 119.054 120.400 0.021 0.000 2.084 118 D HA -0.133 4.507 4.640 0.000 0.000 0.194 118 D C 2.184 178.582 176.300 0.163 0.000 0.990 118 D CA 1.452 55.482 54.000 0.049 0.000 0.826 118 D CB -1.073 39.800 40.800 0.121 0.000 0.971 118 D HN 0.044 nan 8.370 nan 0.000 0.453 119 S N -0.404 115.406 115.700 0.183 0.000 2.368 119 S HA -0.107 4.363 4.470 0.000 0.000 0.225 119 S C 2.052 176.710 174.600 0.095 0.000 1.030 119 S CA 0.615 58.926 58.200 0.186 0.000 0.999 119 S CB -0.447 62.795 63.200 0.069 0.000 0.844 119 S HN 0.232 nan 8.310 nan 0.000 0.459 120 L N 1.106 122.357 121.223 0.047 0.000 2.013 120 L HA -0.170 4.170 4.340 0.000 0.000 0.212 120 L C 2.849 179.726 176.870 0.013 0.000 1.073 120 L CA 1.981 56.847 54.840 0.044 0.000 0.753 120 L CB -0.376 41.717 42.059 0.056 0.000 0.890 120 L HN 0.374 nan 8.230 nan 0.000 0.432 121 R N -0.749 119.724 120.500 -0.045 0.000 2.070 121 R HA -0.217 4.123 4.340 0.000 0.000 0.233 121 R C 2.350 178.576 176.300 -0.124 0.000 1.137 121 R CA 2.010 58.029 56.100 -0.136 0.000 0.945 121 R CB -0.560 29.598 30.300 -0.236 0.000 0.845 121 R HN 0.227 nan 8.270 nan 0.000 0.430 122 F N 1.273 121.175 119.950 -0.079 0.000 2.115 122 F HA -0.316 4.211 4.527 0.000 0.000 0.300 122 F C 2.713 178.433 175.800 -0.133 0.000 1.092 122 F CA 1.861 59.815 58.000 -0.077 0.000 1.245 122 F CB -0.149 38.812 39.000 -0.065 0.000 0.995 122 F HN 0.239 nan 8.300 nan 0.000 0.481 123 Q N -0.635 119.116 119.800 -0.081 0.000 2.083 123 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 123 Q C 2.195 178.124 176.000 -0.118 0.000 0.969 123 Q CA 1.300 56.825 55.803 -0.463 0.000 0.838 123 Q CB -0.418 27.911 28.738 -0.682 0.000 0.900 123 Q HN 0.362 nan 8.270 nan 0.000 0.436 124 L N 1.379 122.565 121.223 -0.062 0.000 2.027 124 L HA -0.141 4.199 4.340 0.000 0.000 0.206 124 L C 1.907 178.749 176.870 -0.046 0.000 1.074 124 L CA 1.824 56.604 54.840 -0.100 0.000 0.745 124 L CB -0.422 41.404 42.059 -0.389 0.000 0.898 124 L HN 0.135 nan 8.230 nan 0.000 0.433 125 E N -1.131 119.039 120.200 -0.049 0.000 2.118 125 E HA -0.219 4.131 4.350 0.000 0.000 0.195 125 E C 1.907 178.539 176.600 0.055 0.000 0.992 125 E CA 1.788 58.176 56.400 -0.020 0.000 0.804 125 E CB -0.190 29.480 29.700 -0.051 0.000 0.741 125 E HN 0.558 nan 8.360 nan 0.000 0.458 126 T N 0.454 115.084 114.554 0.126 0.000 2.737 126 T HA -0.095 4.255 4.350 0.000 0.000 0.265 126 T C 2.146 176.958 174.700 0.185 0.000 1.038 126 T CA 1.168 63.386 62.100 0.196 0.000 1.144 126 T CB -0.139 68.940 68.868 0.352 0.000 0.866 126 T HN 0.052 nan 8.240 nan 0.000 0.434 127 S N 1.532 117.364 115.700 0.221 0.000 2.374 127 S HA -0.049 4.421 4.470 0.000 0.000 0.227 127 S C 2.018 176.679 174.600 0.102 0.000 1.037 127 S CA 1.012 59.321 58.200 0.182 0.000 1.024 127 S CB -0.540 62.780 63.200 0.200 0.000 0.861 127 S HN 0.355 nan 8.310 nan 0.000 0.456 128 L N 1.375 122.638 121.223 0.066 0.000 1.994 128 L HA -0.164 4.176 4.340 0.000 0.000 0.208 128 L C 3.067 179.961 176.870 0.040 0.000 1.071 128 L CA 1.773 56.636 54.840 0.038 0.000 0.745 128 L CB -0.942 41.121 42.059 0.006 0.000 0.892 128 L HN 0.390 nan 8.230 nan 0.000 0.431 129 K N 0.525 120.952 120.400 0.045 0.000 2.152 129 K HA -0.193 4.127 4.320 0.000 0.000 0.206 129 K C 2.102 178.728 176.600 0.043 0.000 1.048 129 K CA 1.668 57.980 56.287 0.042 0.000 0.933 129 K CB -0.777 31.752 32.500 0.049 0.000 0.721 129 K HN 0.378 nan 8.250 nan 0.000 0.447 130 R N -0.468 120.065 120.500 0.055 0.000 2.057 130 R HA 0.159 4.500 4.340 0.000 0.000 0.229 130 R C 2.442 178.766 176.300 0.040 0.000 1.136 130 R CA 1.308 57.435 56.100 0.045 0.000 0.952 130 R CB -0.403 29.926 30.300 0.048 0.000 0.848 130 R HN 0.358 nan 8.270 nan 0.000 0.430 131 L N 1.242 122.494 121.223 0.048 0.000 2.549 131 L HA -0.073 4.267 4.340 0.000 0.000 0.229 131 L C 0.220 177.113 176.870 0.037 0.000 1.158 131 L CA 0.554 55.421 54.840 0.046 0.000 0.842 131 L CB -0.371 41.721 42.059 0.056 0.000 0.952 131 L HN 0.296 nan 8.230 nan 0.000 0.452 132 Q N -0.511 119.309 119.800 0.032 0.000 2.463 132 Q HA -0.227 4.113 4.340 0.000 0.000 0.299 132 Q C -0.333 175.681 176.000 0.023 0.000 1.353 132 Q CA 0.609 56.427 55.803 0.025 0.000 0.828 132 Q CB -2.126 26.626 28.738 0.023 0.000 1.157 132 Q HN 0.689 nan 8.270 nan 0.000 0.436 133 C N -3.541 115.772 119.300 0.023 0.000 3.090 133 C HA 0.734 5.194 4.460 0.000 0.000 0.305 133 C C -1.722 173.274 174.990 0.009 0.000 1.292 133 C CA -1.249 57.781 59.018 0.019 0.000 1.482 133 C CB 1.817 29.574 27.740 0.029 0.000 1.897 133 C HN 0.209 nan 8.230 nan 0.000 0.469 134 P HA 0.104 nan 4.420 nan 0.000 0.230 134 P C -0.043 177.245 177.300 -0.020 0.000 1.168 134 P CA 0.938 64.029 63.100 -0.015 0.000 0.793 134 P CB 0.236 31.923 31.700 -0.021 0.000 0.851 135 R N -0.735 119.763 120.500 -0.002 0.000 2.663 135 R HA 0.521 4.861 4.340 0.000 0.000 0.267 135 R C -1.154 175.174 176.300 0.047 0.000 1.038 135 R CA -0.949 55.157 56.100 0.009 0.000 0.886 135 R CB 1.358 31.652 30.300 -0.009 0.000 1.249 135 R HN -0.181 nan 8.270 nan 0.000 0.463 136 V N -0.648 119.314 119.914 0.081 0.000 2.837 136 V HA 0.389 4.509 4.120 0.000 0.000 0.310 136 V C 0.197 176.377 176.094 0.143 0.000 1.059 136 V CA -0.479 61.887 62.300 0.110 0.000 1.004 136 V CB 1.825 33.722 31.823 0.123 0.000 1.045 136 V HN 0.915 nan 8.190 nan 0.000 0.465 137 D N 0.701 121.176 120.400 0.125 0.000 2.249 137 D HA 0.151 4.792 4.640 0.000 0.000 0.205 137 D C 0.007 176.379 176.300 0.119 0.000 0.962 137 D CA 1.117 55.191 54.000 0.122 0.000 0.860 137 D CB 0.883 41.747 40.800 0.107 0.000 0.955 137 D HN 0.396 nan 8.370 nan 0.000 0.505 138 L N 0.043 121.318 121.223 0.087 0.000 2.455 138 L HA 0.417 4.758 4.340 0.000 0.000 0.264 138 L C -2.021 174.809 176.870 -0.067 0.000 0.968 138 L CA -0.889 53.922 54.840 -0.049 0.000 0.827 138 L CB 2.346 44.308 42.059 -0.161 0.000 1.317 138 L HN -0.255 nan 8.230 nan 0.000 0.407 139 F N 4.995 124.669 119.950 -0.461 0.000 2.500 139 F HA 0.566 5.093 4.527 0.000 0.000 0.349 139 F C -1.495 173.977 175.800 -0.548 0.000 1.127 139 F CA -0.632 57.054 58.000 -0.524 0.000 0.998 139 F CB 0.775 39.228 39.000 -0.912 0.000 1.237 139 F HN 0.415 nan 8.300 nan 0.000 0.439 140 Y N 5.043 124.885 120.300 -0.764 0.000 2.320 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.324 140 Y C 0.085 175.459 175.900 -0.876 0.000 1.190 140 Y CA -0.767 56.915 58.100 -0.695 0.000 1.215 140 Y CB 1.098 39.261 38.460 -0.494 0.000 1.221 140 Y HN 0.336 nan 8.280 nan 0.000 0.486 141 L N 3.372 124.349 121.223 -0.410 0.000 2.283 141 L HA 0.155 4.495 4.340 0.000 0.000 0.287 141 L C 1.174 178.028 176.870 -0.026 0.000 1.073 141 L CA -0.060 54.643 54.840 -0.228 0.000 0.822 141 L CB 0.281 42.267 42.059 -0.122 0.000 1.186 141 L HN 0.876 nan 8.230 nan 0.000 0.436 142 H N 3.737 122.709 119.070 -0.164 0.000 2.352 142 H HA 0.029 4.585 4.556 0.000 0.000 0.299 142 H C 0.292 175.531 175.328 -0.149 0.000 1.097 142 H CA 1.306 57.240 56.048 -0.189 0.000 1.311 142 H CB 0.388 30.028 29.762 -0.204 0.000 1.377 142 H HN 0.495 nan 8.280 nan 0.000 0.504 143 M N -1.171 118.441 119.600 0.021 0.000 2.578 143 M HA 0.292 4.772 4.480 0.000 0.000 0.276 143 M C -2.620 173.423 176.300 -0.429 0.000 1.245 143 M CA -2.079 53.100 55.300 -0.202 0.000 0.871 143 M CB 2.860 35.320 32.600 -0.233 0.000 1.722 143 M HN -0.195 nan 8.290 nan 0.000 0.473 144 P HA 0.037 nan 4.420 nan 0.000 0.268 144 P C -1.182 175.740 177.300 -0.630 0.000 1.204 144 P CA 0.189 62.682 63.100 -1.011 0.000 0.768 144 P CB 0.340 31.306 31.700 -1.224 0.000 0.842 145 D N 1.811 121.974 120.400 -0.396 0.000 2.493 145 D HA 0.047 4.688 4.640 0.000 0.000 0.235 145 D C 0.710 176.898 176.300 -0.187 0.000 1.117 145 D CA -0.282 53.572 54.000 -0.244 0.000 0.930 145 D CB -0.212 40.522 40.800 -0.110 0.000 1.010 145 D HN 0.332 nan 8.370 nan 0.000 0.514 146 H N 0.984 120.017 119.070 -0.062 0.000 2.560 146 H HA -0.058 4.498 4.556 0.000 0.000 0.283 146 H C 1.537 176.862 175.328 -0.006 0.000 1.028 146 H CA 1.014 57.045 56.048 -0.028 0.000 1.221 146 H CB 0.144 29.891 29.762 -0.025 0.000 1.363 146 H HN 0.365 nan 8.280 nan 0.000 0.594 147 S N -0.789 114.954 115.700 0.071 0.000 2.540 147 S HA 0.086 4.556 4.470 0.000 0.000 0.218 147 S C 0.647 175.269 174.600 0.036 0.000 0.977 147 S CA -0.409 57.821 58.200 0.050 0.000 0.918 147 S CB 0.415 63.632 63.200 0.028 0.000 0.806 147 S HN 0.029 nan 8.310 nan 0.000 0.496 148 T N 4.339 118.911 114.554 0.029 0.000 2.840 148 T HA 0.519 4.869 4.350 0.000 0.000 0.287 148 T C -3.058 171.666 174.700 0.041 0.000 0.991 148 T CA -1.283 60.833 62.100 0.027 0.000 0.964 148 T CB 1.646 70.520 68.868 0.010 0.000 0.954 148 T HN 0.012 nan 8.240 nan 0.000 0.438 149 P HA 0.042 nan 4.420 nan 0.000 0.262 149 P C 1.088 178.426 177.300 0.064 0.000 1.182 149 P CA -0.143 62.997 63.100 0.066 0.000 0.761 149 P CB 0.623 32.362 31.700 0.066 0.000 0.795 150 V N 3.600 123.562 119.914 0.079 0.000 2.594 150 V HA -0.229 3.892 4.120 0.000 0.000 0.253 150 V C 1.950 178.091 176.094 0.079 0.000 1.069 150 V CA 1.835 64.180 62.300 0.074 0.000 1.082 150 V CB -0.709 31.166 31.823 0.085 0.000 0.680 150 V HN 0.565 nan 8.190 nan 0.000 0.469 151 E N -0.331 119.939 120.200 0.117 0.000 2.049 151 E HA -0.243 4.107 4.350 0.000 0.000 0.198 151 E C 2.281 178.913 176.600 0.054 0.000 1.007 151 E CA 1.948 58.455 56.400 0.178 0.000 0.809 151 E CB -0.141 29.679 29.700 0.201 0.000 0.749 151 E HN 0.689 nan 8.360 nan 0.000 0.450 152 E N -0.314 119.903 120.200 0.028 0.000 2.058 152 E HA -0.177 4.173 4.350 0.000 0.000 0.194 152 E C 2.223 178.772 176.600 -0.084 0.000 0.997 152 E CA 1.574 57.959 56.400 -0.025 0.000 0.801 152 E CB -0.859 28.843 29.700 0.004 0.000 0.746 152 E HN 0.448 nan 8.360 nan 0.000 0.450 153 T N 1.094 115.617 114.554 -0.053 0.000 2.708 153 T HA -0.090 4.260 4.350 0.000 0.000 0.266 153 T C 2.070 176.698 174.700 -0.120 0.000 1.037 153 T CA 1.424 63.489 62.100 -0.058 0.000 1.146 153 T CB -0.376 68.479 68.868 -0.022 0.000 0.865 153 T HN 0.162 nan 8.240 nan 0.000 0.435 154 L N 0.439 121.568 121.223 -0.157 0.000 2.017 154 L HA -0.067 4.273 4.340 0.000 0.000 0.208 154 L C 2.880 179.380 176.870 -0.617 0.000 1.073 154 L CA 1.351 56.053 54.840 -0.230 0.000 0.745 154 L CB -0.527 41.518 42.059 -0.023 0.000 0.894 154 L HN 0.156 nan 8.230 nan 0.000 0.432 155 R N 0.379 120.250 120.500 -1.050 0.000 2.103 155 R HA -0.235 4.105 4.340 0.000 0.000 0.242 155 R C 2.283 178.291 176.300 -0.486 0.000 1.142 155 R CA 1.704 57.095 56.100 -1.183 0.000 0.960 155 R CB -0.274 29.582 30.300 -0.739 0.000 0.858 155 R HN 0.376 nan 8.270 nan 0.000 0.439 156 A N 0.105 122.758 122.820 -0.278 0.000 1.930 156 A HA -0.157 4.164 4.320 0.000 0.000 0.217 156 A C 2.464 180.023 177.584 -0.042 0.000 1.175 156 A CA 1.488 53.451 52.037 -0.124 0.000 0.627 156 A CB -0.778 18.178 19.000 -0.073 0.000 0.815 156 A HN 0.601 nan 8.150 nan 0.000 0.443 157 C N -1.757 117.537 119.300 -0.009 0.000 2.429 157 C HA -0.071 4.389 4.460 0.000 0.000 0.277 157 C C 2.600 177.731 174.990 0.235 0.000 1.262 157 C CA 1.250 60.382 59.018 0.191 0.000 1.733 157 C CB -1.499 26.343 27.740 0.171 0.000 2.010 157 C HN 0.820 nan 8.230 nan 0.000 0.483 158 H N 0.750 119.776 119.070 -0.073 0.000 2.293 158 H HA -0.168 4.388 4.556 0.000 0.000 0.300 158 H C 2.288 177.592 175.328 -0.039 0.000 1.082 158 H CA 2.250 58.261 56.048 -0.061 0.000 1.308 158 H CB -0.435 29.164 29.762 -0.272 0.000 1.375 158 H HN 0.477 nan 8.280 nan 0.000 0.495 159 Q N -0.318 119.420 119.800 -0.103 0.000 2.181 159 Q HA -0.138 4.203 4.340 0.000 0.000 0.205 159 Q C 2.283 178.189 176.000 -0.156 0.000 0.980 159 Q CA 1.613 57.332 55.803 -0.140 0.000 0.862 159 Q CB -0.045 28.640 28.738 -0.088 0.000 0.905 159 Q HN 0.529 nan 8.270 nan 0.000 0.429 160 L N -1.134 120.036 121.223 -0.088 0.000 2.156 160 L HA -0.152 4.188 4.340 0.000 0.000 0.208 160 L C 2.342 179.053 176.870 -0.265 0.000 1.095 160 L CA 1.101 55.887 54.840 -0.090 0.000 0.770 160 L CB -0.362 41.734 42.059 0.063 0.000 0.914 160 L HN 0.345 nan 8.230 nan 0.000 0.439 161 H N -0.176 118.586 119.070 -0.513 0.000 2.357 161 H HA -0.133 4.424 4.556 0.000 0.000 0.301 161 H C 2.276 177.285 175.328 -0.530 0.000 1.082 161 H CA 1.342 56.865 56.048 -0.875 0.000 1.342 161 H CB 0.208 29.488 29.762 -0.803 0.000 1.389 161 H HN 0.161 nan 8.280 nan 0.000 0.511 162 Q N 0.483 119.978 119.800 -0.509 0.000 2.181 162 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 162 Q C 1.584 177.373 176.000 -0.351 0.000 0.980 162 Q CA 1.635 57.176 55.803 -0.437 0.000 0.862 162 Q CB -0.051 28.481 28.738 -0.344 0.000 0.905 162 Q HN 0.741 nan 8.270 nan 0.000 0.429 163 E N -0.794 119.217 120.200 -0.315 0.000 2.489 163 E HA 0.132 4.482 4.350 0.000 0.000 0.193 163 E C 0.660 177.107 176.600 -0.256 0.000 1.057 163 E CA 0.282 56.539 56.400 -0.238 0.000 0.866 163 E CB 0.250 29.839 29.700 -0.184 0.000 0.916 163 E HN 0.468 nan 8.360 nan 0.000 0.500 164 G N 2.131 110.710 108.800 -0.369 0.000 2.176 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 164 G C 0.863 175.619 174.900 -0.240 0.000 1.024 164 G CA 0.397 45.294 45.100 -0.338 0.000 0.755 164 G HN 0.140 nan 8.290 nan 0.000 0.507 165 K N -1.023 119.232 120.400 -0.241 0.000 2.366 165 K HA 0.223 4.544 4.320 0.000 0.000 0.198 165 K C 0.847 177.454 176.600 0.011 0.000 1.044 165 K CA 1.323 57.541 56.287 -0.115 0.000 0.973 165 K CB 0.084 32.521 32.500 -0.105 0.000 0.767 165 K HN 0.936 nan 8.250 nan 0.000 0.475 166 F N -4.358 115.533 119.950 -0.097 0.000 2.686 166 F HA 0.308 4.836 4.527 0.000 0.000 0.311 166 F C 0.545 176.405 175.800 0.100 0.000 1.128 166 F CA -1.218 56.773 58.000 -0.016 0.000 0.946 166 F CB 0.608 39.592 39.000 -0.026 0.000 1.336 166 F HN -0.380 nan 8.300 nan 0.000 0.457 167 V N -0.157 119.934 119.914 0.295 0.000 2.403 167 V HA 0.169 4.289 4.120 0.000 0.000 0.239 167 V C 0.337 176.610 176.094 0.299 0.000 1.041 167 V CA 0.956 63.387 62.300 0.219 0.000 1.051 167 V CB -0.258 31.651 31.823 0.144 0.000 0.704 167 V HN 0.769 nan 8.190 nan 0.000 0.472 168 E N 0.067 120.467 120.200 0.334 0.000 2.212 168 E HA 0.480 4.830 4.350 0.000 0.000 0.268 168 E C -1.458 175.226 176.600 0.140 0.000 0.902 168 E CA -0.742 55.767 56.400 0.182 0.000 0.779 168 E CB 2.482 32.198 29.700 0.025 0.000 1.172 168 E HN 0.118 nan 8.360 nan 0.000 0.409 169 L N 1.748 123.001 121.223 0.050 0.000 2.334 169 L HA 0.647 4.987 4.340 0.000 0.000 0.277 169 L C -0.143 176.532 176.870 -0.325 0.000 1.075 169 L CA 0.193 54.936 54.840 -0.162 0.000 0.804 169 L CB 1.398 43.443 42.059 -0.025 0.000 1.174 169 L HN 0.573 nan 8.230 nan 0.000 0.438 170 G N 4.471 112.966 108.800 -0.508 0.000 2.605 170 G HA2 0.674 4.634 3.960 0.000 0.000 0.296 170 G HA3 0.674 4.634 3.960 0.000 0.000 0.296 170 G C -1.762 172.946 174.900 -0.321 0.000 1.304 170 G CA -0.716 44.055 45.100 -0.549 0.000 0.941 170 G HN 0.652 nan 8.290 nan 0.000 0.475 171 L N 0.100 121.209 121.223 -0.189 0.000 2.354 171 L HA 0.813 5.154 4.340 0.000 0.000 0.264 171 L C -0.136 176.544 176.870 -0.315 0.000 1.008 171 L CA -0.997 53.693 54.840 -0.251 0.000 0.819 171 L CB 2.438 44.282 42.059 -0.360 0.000 1.339 171 L HN 0.578 nan 8.230 nan 0.000 0.420 172 S N 0.859 116.429 115.700 -0.217 0.000 2.546 172 S HA 0.393 4.863 4.470 0.000 0.000 0.272 172 S C -0.340 174.258 174.600 -0.002 0.000 1.140 172 S CA -0.537 57.443 58.200 -0.367 0.000 0.920 172 S CB 0.935 63.901 63.200 -0.389 0.000 1.083 172 S HN 0.793 nan 8.310 nan 0.000 0.476 173 N N 1.081 119.843 118.700 0.103 0.000 2.741 173 N HA -0.178 4.562 4.740 0.000 0.000 0.251 173 N C -1.030 174.623 175.510 0.240 0.000 1.112 173 N CA 1.089 54.310 53.050 0.286 0.000 0.750 173 N CB -1.727 36.833 38.487 0.122 0.000 1.119 173 N HN 0.665 nan 8.380 nan 0.000 0.561 174 Y N 0.688 121.141 120.300 0.255 0.000 2.301 174 Y HA 0.489 5.039 4.550 0.000 0.000 0.325 174 Y C 1.228 177.260 175.900 0.220 0.000 1.203 174 Y CA -0.277 57.916 58.100 0.155 0.000 1.255 174 Y CB 0.884 39.391 38.460 0.080 0.000 1.232 174 Y HN 0.151 nan 8.280 nan 0.000 0.501 175 A N 1.786 124.565 122.820 -0.068 0.000 2.386 175 A HA 0.433 4.753 4.320 0.000 0.000 0.248 175 A C 1.352 178.862 177.584 -0.124 0.000 1.082 175 A CA 0.135 51.951 52.037 -0.368 0.000 0.789 175 A CB -0.059 18.354 19.000 -0.978 0.000 1.025 175 A HN 1.047 nan 8.150 nan 0.000 0.490 176 A N 2.081 124.971 122.820 0.117 0.000 1.903 176 A HA -0.211 4.109 4.320 0.000 0.000 0.219 176 A C 1.912 179.542 177.584 0.076 0.000 1.191 176 A CA 2.169 54.277 52.037 0.119 0.000 0.638 176 A CB -1.043 18.070 19.000 0.188 0.000 0.823 176 A HN 1.315 nan 8.150 nan 0.000 0.451 177 W N 0.018 121.334 121.300 0.026 0.000 2.425 177 W HA -0.066 4.594 4.660 0.000 0.000 0.277 177 W C 1.255 177.788 176.519 0.024 0.000 1.231 177 W CA 1.032 58.386 57.345 0.015 0.000 1.248 177 W CB -0.876 28.578 29.460 -0.009 0.000 1.117 177 W HN 0.497 nan 8.180 nan 0.000 0.568 178 E N 1.176 121.002 120.200 -0.623 0.000 2.106 178 E HA -0.139 4.211 4.350 0.000 0.000 0.192 178 E C 2.415 178.914 176.600 -0.168 0.000 0.984 178 E CA 1.559 57.678 56.400 -0.467 0.000 0.806 178 E CB -0.196 29.208 29.700 -0.495 0.000 0.750 178 E HN 0.098 nan 8.360 nan 0.000 0.458 179 V N 1.576 121.413 119.914 -0.128 0.000 2.307 179 V HA -0.262 3.858 4.120 0.000 0.000 0.245 179 V C 2.404 178.316 176.094 -0.303 0.000 1.045 179 V CA 1.808 64.010 62.300 -0.164 0.000 1.024 179 V CB -0.798 30.984 31.823 -0.067 0.000 0.651 179 V HN 0.298 nan 8.190 nan 0.000 0.449 180 A N -0.198 122.480 122.820 -0.237 0.000 1.908 180 A HA -0.315 4.006 4.320 0.000 0.000 0.218 180 A C 2.295 179.743 177.584 -0.227 0.000 1.181 180 A CA 2.237 54.068 52.037 -0.342 0.000 0.627 180 A CB -0.573 18.471 19.000 0.073 0.000 0.818 180 A HN 0.651 nan 8.150 nan 0.000 0.445 181 E N -0.244 119.924 120.200 -0.053 0.000 2.038 181 E HA -0.198 4.152 4.350 0.000 0.000 0.195 181 E C 1.916 178.480 176.600 -0.061 0.000 1.000 181 E CA 1.486 57.889 56.400 0.005 0.000 0.803 181 E CB -0.258 29.494 29.700 0.088 0.000 0.750 181 E HN 0.654 nan 8.360 nan 0.000 0.448 182 I N 0.619 121.120 120.570 -0.115 0.000 2.163 182 I HA -0.372 3.798 4.170 0.000 0.000 0.243 182 I C 2.623 178.667 176.117 -0.120 0.000 1.085 182 I CA 1.044 62.281 61.300 -0.106 0.000 1.347 182 I CB -0.272 37.620 38.000 -0.181 0.000 1.044 182 I HN 0.377 nan 8.210 nan 0.000 0.408 183 C N 0.075 119.219 119.300 -0.260 0.000 2.425 183 C HA -0.138 4.322 4.460 0.000 0.000 0.277 183 C C 2.979 177.910 174.990 -0.098 0.000 1.280 183 C CA 1.419 60.290 59.018 -0.245 0.000 1.744 183 C CB -1.223 26.166 27.740 -0.585 0.000 1.989 183 C HN 0.521 nan 8.230 nan 0.000 0.491 184 T N 1.451 115.953 114.554 -0.086 0.000 2.821 184 T HA -0.079 4.271 4.350 0.000 0.000 0.267 184 T C 1.731 176.417 174.700 -0.023 0.000 1.046 184 T CA 1.071 63.190 62.100 0.032 0.000 1.139 184 T CB -0.267 68.648 68.868 0.079 0.000 0.871 184 T HN 0.463 nan 8.240 nan 0.000 0.454 185 L N 0.398 121.599 121.223 -0.037 0.000 2.083 185 L HA -0.110 4.230 4.340 0.000 0.000 0.209 185 L C 2.789 179.553 176.870 -0.176 0.000 1.083 185 L CA 0.929 55.724 54.840 -0.074 0.000 0.752 185 L CB -0.547 41.526 42.059 0.023 0.000 0.899 185 L HN 0.396 nan 8.230 nan 0.000 0.433 186 C N -0.560 118.702 119.300 -0.064 0.000 2.453 186 C HA -0.120 4.340 4.460 0.000 0.000 0.277 186 C C 2.760 177.659 174.990 -0.152 0.000 1.262 186 C CA 0.303 59.287 59.018 -0.056 0.000 1.718 186 C CB -0.626 27.162 27.740 0.079 0.000 2.031 186 C HN 0.410 nan 8.230 nan 0.000 0.480 187 K N 1.528 121.879 120.400 -0.082 0.000 2.020 187 K HA -0.199 4.121 4.320 0.000 0.000 0.212 187 K C 2.252 178.766 176.600 -0.143 0.000 1.050 187 K CA 2.221 58.465 56.287 -0.071 0.000 0.929 187 K CB -0.479 32.018 32.500 -0.004 0.000 0.714 187 K HN 0.652 nan 8.250 nan 0.000 0.443 188 S N 0.576 116.173 115.700 -0.171 0.000 2.461 188 S HA -0.017 4.453 4.470 0.000 0.000 0.228 188 S C 1.333 175.736 174.600 -0.329 0.000 1.005 188 S CA 0.759 58.842 58.200 -0.195 0.000 0.942 188 S CB -0.005 63.108 63.200 -0.145 0.000 0.776 188 S HN 0.192 nan 8.310 nan 0.000 0.514 189 N N 1.211 119.571 118.700 -0.567 0.000 2.236 189 N HA 0.225 4.965 4.740 0.000 0.000 0.196 189 N C 1.067 176.027 175.510 -0.916 0.000 1.114 189 N CA 0.671 53.154 53.050 -0.945 0.000 0.859 189 N CB 0.363 37.677 38.487 -1.955 0.000 0.982 189 N HN 0.627 nan 8.380 nan 0.000 0.493 190 G N 0.567 109.052 108.800 -0.525 0.000 2.249 190 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 190 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 190 G C -0.351 174.379 174.900 -0.283 0.000 1.036 190 G CA 0.014 44.933 45.100 -0.301 0.000 0.824 190 G HN 0.190 nan 8.290 nan 0.000 0.504 191 W N -0.871 120.251 121.300 -0.296 0.000 2.332 191 W HA 0.672 5.332 4.660 0.000 0.000 0.351 191 W C 0.980 177.444 176.519 -0.092 0.000 1.195 191 W CA -2.593 54.509 57.345 -0.404 0.000 1.334 191 W CB 0.246 29.550 29.460 -0.261 0.000 1.206 191 W HN 0.197 nan 8.180 nan 0.000 0.637 192 I N 2.457 123.231 120.570 0.339 0.000 2.752 192 I HA -0.079 4.091 4.170 0.000 0.000 0.289 192 I C -0.302 175.874 176.117 0.099 0.000 1.197 192 I CA -0.094 61.285 61.300 0.131 0.000 1.432 192 I CB 0.249 38.212 38.000 -0.062 0.000 1.359 192 I HN 0.044 nan 8.210 nan 0.000 0.571 193 L N 10.037 131.283 121.223 0.039 0.000 2.375 193 L HA 0.444 4.784 4.340 0.000 0.000 0.271 193 L C -1.976 174.883 176.870 -0.019 0.000 1.107 193 L CA -1.423 53.426 54.840 0.016 0.000 0.806 193 L CB 0.273 42.341 42.059 0.016 0.000 1.146 193 L HN 0.504 nan 8.230 nan 0.000 0.447 194 P HA 0.140 nan 4.420 nan 0.000 0.271 194 P C -0.100 177.155 177.300 -0.075 0.000 1.216 194 P CA -0.212 62.829 63.100 -0.098 0.000 0.776 194 P CB 0.777 32.389 31.700 -0.146 0.000 0.881 195 T N -1.653 112.841 114.554 -0.100 0.000 3.016 195 T HA 0.268 4.618 4.350 0.000 0.000 0.271 195 T C 0.259 174.889 174.700 -0.116 0.000 0.968 195 T CA -0.102 61.953 62.100 -0.076 0.000 0.891 195 T CB -0.020 68.814 68.868 -0.057 0.000 1.149 195 T HN 0.175 nan 8.240 nan 0.000 0.524 196 V N 1.468 121.268 119.914 -0.191 0.000 2.638 196 V HA 0.564 4.685 4.120 0.000 0.000 0.306 196 V C -1.673 174.341 176.094 -0.134 0.000 1.052 196 V CA -1.372 60.764 62.300 -0.274 0.000 0.885 196 V CB 2.040 33.535 31.823 -0.547 0.000 0.999 196 V HN 0.439 nan 8.190 nan 0.000 0.424 197 Y N 3.216 123.409 120.300 -0.179 0.000 2.364 197 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 197 Y C 0.004 175.771 175.900 -0.222 0.000 0.975 197 Y CA -0.303 57.744 58.100 -0.088 0.000 1.089 197 Y CB 1.836 40.298 38.460 0.003 0.000 1.192 197 Y HN 0.697 nan 8.280 nan 0.000 0.454 198 Q N 4.635 124.187 119.800 -0.414 0.000 2.348 198 Q HA 0.638 4.978 4.340 0.000 0.000 0.265 198 Q C -1.082 174.832 176.000 -0.143 0.000 0.998 198 Q CA -0.659 54.959 55.803 -0.307 0.000 0.831 198 Q CB 1.219 29.701 28.738 -0.427 0.000 1.251 198 Q HN 0.957 nan 8.270 nan 0.000 0.456 199 G N 2.959 111.699 108.800 -0.100 0.000 2.619 199 G HA2 0.390 4.351 3.960 0.000 0.000 0.296 199 G HA3 0.390 4.351 3.960 0.000 0.000 0.296 199 G C -1.246 173.481 174.900 -0.288 0.000 1.334 199 G CA -0.906 44.370 45.100 0.292 0.000 0.934 199 G HN 0.671 nan 8.290 nan 0.000 0.476 200 M N 2.066 121.368 119.600 -0.496 0.000 2.292 200 M HA 0.398 4.878 4.480 0.000 0.000 0.342 200 M C -1.689 174.631 176.300 0.033 0.000 1.538 200 M CA -0.190 54.666 55.300 -0.739 0.000 1.163 200 M CB 0.067 32.529 32.600 -0.228 0.000 1.823 200 M HN 0.502 nan 8.290 nan 0.000 0.462 201 Y N 5.868 126.110 120.300 -0.097 0.000 2.401 201 Y HA 0.476 5.026 4.550 0.000 0.000 0.330 201 Y C -1.447 174.463 175.900 0.016 0.000 1.071 201 Y CA -1.355 56.768 58.100 0.039 0.000 1.049 201 Y CB 1.206 39.806 38.460 0.232 0.000 1.239 201 Y HN 0.886 nan 8.280 nan 0.000 0.437 202 N N 1.873 120.462 118.700 -0.186 0.000 3.020 202 N HA 0.545 5.286 4.740 0.000 0.000 0.248 202 N C -0.086 174.998 175.510 -0.711 0.000 1.480 202 N CA -0.302 52.523 53.050 -0.376 0.000 0.874 202 N CB 0.599 38.959 38.487 -0.213 0.000 1.433 202 N HN 0.444 nan 8.380 nan 0.000 0.530 203 A N -0.309 121.902 122.820 -1.016 0.000 1.986 203 A HA 0.013 4.333 4.320 0.000 0.000 0.220 203 A C 1.921 178.940 177.584 -0.941 0.000 1.171 203 A CA 2.835 53.798 52.037 -1.790 0.000 0.640 203 A CB -1.307 16.564 19.000 -1.882 0.000 0.811 203 A HN 1.263 nan 8.150 nan 0.000 0.451 204 I N -1.755 118.557 120.570 -0.430 0.000 3.941 204 I HA 0.430 4.600 4.170 0.000 0.000 0.335 204 I C 0.646 176.844 176.117 0.136 0.000 1.402 204 I CA 0.891 62.151 61.300 -0.067 0.000 1.112 204 I CB -0.730 37.255 38.000 -0.025 0.000 1.043 204 I HN 0.121 nan 8.210 nan 0.000 0.395 205 T N 0.890 115.391 114.554 -0.088 0.000 3.089 205 T HA 0.476 4.826 4.350 0.000 0.000 0.340 205 T C 0.306 174.900 174.700 -0.177 0.000 1.008 205 T CA -0.350 61.783 62.100 0.055 0.000 1.096 205 T CB 0.399 69.429 68.868 0.270 0.000 1.024 205 T HN 0.571 nan 8.240 nan 0.000 0.477 206 R N 1.305 121.414 120.500 -0.653 0.000 2.690 206 R HA 0.225 4.565 4.340 0.000 0.000 0.419 206 R C 1.560 177.658 176.300 -0.336 0.000 1.090 206 R CA -0.291 55.440 56.100 -0.615 0.000 1.064 206 R CB 0.568 30.115 30.300 -1.255 0.000 1.391 206 R HN 0.488 nan 8.270 nan 0.000 0.586 207 Q N 1.305 121.099 119.800 -0.010 0.000 2.167 207 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 207 Q C 1.947 177.921 176.000 -0.043 0.000 0.970 207 Q CA 1.771 57.680 55.803 0.176 0.000 0.855 207 Q CB 0.260 29.236 28.738 0.396 0.000 0.911 207 Q HN 0.344 nan 8.270 nan 0.000 0.438 208 V N -1.595 118.124 119.914 -0.325 0.000 2.469 208 V HA -0.255 3.866 4.120 0.000 0.000 0.251 208 V C 1.637 177.304 176.094 -0.712 0.000 1.064 208 V CA 2.040 63.925 62.300 -0.691 0.000 1.066 208 V CB -0.796 30.598 31.823 -0.715 0.000 0.667 208 V HN 0.297 nan 8.190 nan 0.000 0.461 209 E N 0.852 120.562 120.200 -0.816 0.000 2.118 209 E HA -0.181 4.170 4.350 0.000 0.000 0.195 209 E C 2.324 178.738 176.600 -0.311 0.000 0.992 209 E CA 2.035 57.977 56.400 -0.763 0.000 0.804 209 E CB -0.445 28.930 29.700 -0.541 0.000 0.741 209 E HN 0.756 nan 8.360 nan 0.000 0.458 210 T N 0.580 115.049 114.554 -0.142 0.000 2.701 210 T HA -0.124 4.226 4.350 0.000 0.000 0.263 210 T C 1.640 176.345 174.700 0.009 0.000 1.040 210 T CA 1.341 63.435 62.100 -0.011 0.000 1.147 210 T CB -0.060 68.855 68.868 0.079 0.000 0.865 210 T HN 0.202 nan 8.240 nan 0.000 0.426 211 E N -0.547 119.665 120.200 0.021 0.000 2.354 211 E HA 0.222 4.572 4.350 0.000 0.000 0.203 211 E C 1.897 178.518 176.600 0.035 0.000 0.841 211 E CA -0.165 56.270 56.400 0.060 0.000 1.046 211 E CB -0.027 29.752 29.700 0.132 0.000 1.040 211 E HN 0.089 nan 8.360 nan 0.000 0.504 212 L N 0.882 122.075 121.223 -0.050 0.000 2.017 212 L HA -0.125 4.215 4.340 0.000 0.000 0.208 212 L C 1.914 178.770 176.870 -0.024 0.000 1.073 212 L CA 1.752 56.520 54.840 -0.119 0.000 0.745 212 L CB -0.439 41.356 42.059 -0.439 0.000 0.894 212 L HN 0.009 nan 8.230 nan 0.000 0.432 213 F N 0.137 119.899 119.950 -0.314 0.000 2.075 213 F HA -0.075 4.453 4.527 0.000 0.000 0.297 213 F C -0.124 175.596 175.800 -0.134 0.000 1.113 213 F CA 1.299 59.139 58.000 -0.267 0.000 1.218 213 F CB -2.446 36.357 39.000 -0.328 0.000 0.984 213 F HN 0.149 nan 8.300 nan 0.000 0.472 214 P HA -0.232 nan 4.420 nan 0.000 0.216 214 P C 2.144 179.478 177.300 0.057 0.000 1.157 214 P CA 1.942 65.072 63.100 0.050 0.000 0.880 214 P CB -0.322 31.401 31.700 0.038 0.000 0.791 215 C N -1.172 118.174 119.300 0.077 0.000 2.436 215 C HA -0.111 4.349 4.460 0.000 0.000 0.277 215 C C 2.652 177.771 174.990 0.216 0.000 1.241 215 C CA 0.722 59.842 59.018 0.171 0.000 1.721 215 C CB -1.816 26.020 27.740 0.159 0.000 2.043 215 C HN 0.077 nan 8.230 nan 0.000 0.472 216 L N 0.656 121.912 121.223 0.056 0.000 2.042 216 L HA -0.126 4.214 4.340 0.000 0.000 0.210 216 L C 3.044 179.905 176.870 -0.015 0.000 1.076 216 L CA 1.477 56.321 54.840 0.007 0.000 0.749 216 L CB -0.734 41.230 42.059 -0.157 0.000 0.893 216 L HN 0.326 nan 8.230 nan 0.000 0.432 217 R N -0.971 119.483 120.500 -0.076 0.000 2.096 217 R HA -0.170 4.170 4.340 0.000 0.000 0.235 217 R C 2.169 178.414 176.300 -0.092 0.000 1.127 217 R CA 1.188 57.199 56.100 -0.148 0.000 0.968 217 R CB -1.008 29.197 30.300 -0.158 0.000 0.861 217 R HN 0.540 nan 8.270 nan 0.000 0.440 218 H N -0.340 118.655 119.070 -0.124 0.000 2.357 218 H HA -0.056 4.500 4.556 0.000 0.000 0.301 218 H C 0.941 176.067 175.328 -0.337 0.000 1.082 218 H CA 1.327 57.228 56.048 -0.245 0.000 1.342 218 H CB 0.082 29.653 29.762 -0.319 0.000 1.389 218 H HN 0.085 nan 8.280 nan 0.000 0.511 219 F N -0.224 119.718 119.950 -0.014 0.000 2.765 219 F HA 0.228 4.755 4.527 0.000 0.000 0.302 219 F C 1.774 177.523 175.800 -0.084 0.000 1.111 219 F CA 0.706 58.674 58.000 -0.054 0.000 1.359 219 F CB 0.539 39.555 39.000 0.026 0.000 1.097 219 F HN 0.330 nan 8.300 nan 0.000 0.577 220 G N 1.028 109.841 108.800 0.021 0.000 2.160 220 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 220 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 220 G C -0.197 174.700 174.900 -0.006 0.000 1.022 220 G CA -0.381 44.700 45.100 -0.031 0.000 0.741 220 G HN 0.155 nan 8.290 nan 0.000 0.508 221 L N 0.515 121.746 121.223 0.013 0.000 2.375 221 L HA 0.641 4.981 4.340 0.000 0.000 0.271 221 L C 1.280 178.141 176.870 -0.015 0.000 1.107 221 L CA -0.642 54.200 54.840 0.003 0.000 0.806 221 L CB 0.961 43.040 42.059 0.033 0.000 1.146 221 L HN 0.467 nan 8.230 nan 0.000 0.447 222 R N 1.749 122.246 120.500 -0.004 0.000 2.486 222 R HA 0.544 4.884 4.340 0.000 0.000 0.286 222 R C -1.143 175.203 176.300 0.076 0.000 0.999 222 R CA -0.557 55.575 56.100 0.053 0.000 0.993 222 R CB 0.983 31.350 30.300 0.111 0.000 1.084 222 R HN 0.401 nan 8.270 nan 0.000 0.487 223 F N 2.682 122.635 119.950 0.005 0.000 2.427 223 F HA 0.387 4.914 4.527 0.000 0.000 0.346 223 F C -1.345 174.666 175.800 0.352 0.000 1.120 223 F CA -0.930 57.102 58.000 0.053 0.000 1.033 223 F CB 1.049 39.888 39.000 -0.267 0.000 1.126 223 F HN 0.399 nan 8.300 nan 0.000 0.462 224 Y N 4.864 124.939 120.300 -0.375 0.000 2.331 224 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 224 Y C 0.233 175.928 175.900 -0.343 0.000 0.976 224 Y CA -1.867 56.124 58.100 -0.181 0.000 1.137 224 Y CB 1.103 39.535 38.460 -0.047 0.000 1.172 224 Y HN 0.715 nan 8.280 nan 0.000 0.478 225 A N 5.593 128.506 122.820 0.156 0.000 2.328 225 A HA 0.638 4.958 4.320 0.000 0.000 0.284 225 A C -0.615 177.086 177.584 0.196 0.000 1.160 225 A CA -0.321 51.873 52.037 0.262 0.000 0.818 225 A CB -0.374 18.889 19.000 0.438 0.000 1.087 225 A HN 0.614 nan 8.150 nan 0.000 0.504 226 F N 0.576 120.615 119.950 0.147 0.000 2.572 226 F HA 0.603 5.130 4.527 0.000 0.000 0.342 226 F C 0.438 176.342 175.800 0.174 0.000 1.064 226 F CA -1.353 56.713 58.000 0.110 0.000 1.008 226 F CB 0.595 39.628 39.000 0.056 0.000 1.303 226 F HN 0.715 nan 8.300 nan 0.000 0.492 227 N N 0.271 119.238 118.700 0.445 0.000 2.721 227 N HA -0.146 4.594 4.740 0.000 0.000 0.249 227 N C -2.110 173.469 175.510 0.115 0.000 1.072 227 N CA 0.436 53.675 53.050 0.315 0.000 0.710 227 N CB -0.856 37.891 38.487 0.433 0.000 0.993 227 N HN 0.573 nan 8.380 nan 0.000 0.547 228 P HA -0.133 nan 4.420 nan 0.000 0.222 228 P C 0.858 178.144 177.300 -0.023 0.000 1.147 228 P CA 1.117 64.226 63.100 0.015 0.000 0.790 228 P CB 0.204 31.923 31.700 0.031 0.000 0.780 229 L N -1.250 119.976 121.223 0.005 0.000 2.872 229 L HA 0.424 4.765 4.340 0.000 0.000 0.245 229 L C 0.679 177.506 176.870 -0.071 0.000 1.211 229 L CA -0.349 54.483 54.840 -0.013 0.000 1.013 229 L CB -0.511 41.574 42.059 0.043 0.000 1.326 229 L HN -0.138 nan 8.230 nan 0.000 0.525 230 A N 0.502 123.211 122.820 -0.185 0.000 2.560 230 A HA -0.138 4.182 4.320 0.000 0.000 0.299 230 A C 1.477 178.993 177.584 -0.113 0.000 1.484 230 A CA 0.791 52.474 52.037 -0.590 0.000 0.749 230 A CB -1.854 16.586 19.000 -0.934 0.000 1.072 230 A HN 1.037 nan 8.150 nan 0.000 0.426 231 G N -1.935 106.951 108.800 0.143 0.000 2.166 231 G HA2 0.201 4.161 3.960 0.000 0.000 0.260 231 G HA3 0.201 4.161 3.960 0.000 0.000 0.260 231 G C 1.188 176.285 174.900 0.328 0.000 0.986 231 G CA 1.003 46.213 45.100 0.184 0.000 0.683 231 G HN 3.014 nan 8.290 nan 0.000 0.527 232 G N -1.624 107.338 108.800 0.270 0.000 2.213 232 G HA2 -0.135 3.825 3.960 0.000 0.000 0.226 232 G HA3 -0.135 3.825 3.960 0.000 0.000 0.226 232 G C 1.158 176.263 174.900 0.341 0.000 0.992 232 G CA 0.925 46.215 45.100 0.316 0.000 0.632 232 G HN 1.430 nan 8.290 nan 0.000 0.511 233 L N 0.835 122.219 121.223 0.268 0.000 2.079 233 L HA 0.208 4.549 4.340 0.000 0.000 0.210 233 L C 2.547 179.397 176.870 -0.033 0.000 1.081 233 L CA 2.357 57.210 54.840 0.021 0.000 0.752 233 L CB -0.225 41.683 42.059 -0.251 0.000 0.896 233 L HN 0.411 nan 8.230 nan 0.000 0.433 234 L N -0.953 120.248 121.223 -0.036 0.000 2.610 234 L HA -0.068 4.273 4.340 0.000 0.000 0.232 234 L C 2.139 179.017 176.870 0.014 0.000 1.149 234 L CA 0.915 55.737 54.840 -0.030 0.000 0.872 234 L CB -0.886 41.150 42.059 -0.039 0.000 0.992 234 L HN 0.460 nan 8.230 nan 0.000 0.447 235 T N -3.810 110.763 114.554 0.032 0.000 3.035 235 T HA 0.028 4.378 4.350 0.000 0.000 0.268 235 T C 1.583 176.279 174.700 -0.007 0.000 1.109 235 T CA 0.615 62.726 62.100 0.018 0.000 1.119 235 T CB -0.001 68.875 68.868 0.015 0.000 0.900 235 T HN 0.445 nan 8.240 nan 0.000 0.503 236 G N 2.480 111.278 108.800 -0.004 0.000 2.143 236 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 236 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 236 G C 0.680 175.574 174.900 -0.009 0.000 0.991 236 G CA 0.599 45.701 45.100 0.003 0.000 0.689 236 G HN 0.805 nan 8.290 nan 0.000 0.522 237 K N -0.970 119.369 120.400 -0.102 0.000 2.400 237 K HA 0.207 4.527 4.320 0.000 0.000 0.194 237 K C 0.417 176.889 176.600 -0.213 0.000 1.033 237 K CA 0.141 56.302 56.287 -0.210 0.000 1.021 237 K CB 0.241 32.534 32.500 -0.344 0.000 0.808 237 K HN 0.379 nan 8.250 nan 0.000 0.505 238 Y N 1.434 121.816 120.300 0.137 0.000 2.453 238 Y HA 0.507 5.057 4.550 0.000 0.000 0.326 238 Y C 0.498 176.524 175.900 0.209 0.000 1.186 238 Y CA -0.733 57.492 58.100 0.209 0.000 1.200 238 Y CB 1.250 39.855 38.460 0.241 0.000 1.247 238 Y HN -0.024 nan 8.280 nan 0.000 0.482 239 K N 0.331 120.864 120.400 0.223 0.000 2.371 239 K HA 0.321 4.641 4.320 0.000 0.000 0.251 239 K C -0.086 176.194 176.600 -0.533 0.000 0.934 239 K CA -0.879 55.329 56.287 -0.131 0.000 0.798 239 K CB 0.458 32.946 32.500 -0.021 0.000 1.204 239 K HN 0.829 nan 8.250 nan 0.000 0.427 240 Y N 1.262 120.674 120.300 -1.480 0.000 2.181 240 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 240 Y C 1.983 177.830 175.900 -0.088 0.000 1.179 240 Y CA 3.249 60.643 58.100 -1.177 0.000 1.179 240 Y CB 0.123 38.075 38.460 -0.847 0.000 0.973 240 Y HN 0.682 nan 8.280 nan 0.000 0.519 241 E N -0.324 119.842 120.200 -0.058 0.000 2.516 241 E HA -0.129 4.221 4.350 0.000 0.000 0.199 241 E C 1.285 177.887 176.600 0.003 0.000 1.069 241 E CA 0.806 57.201 56.400 -0.008 0.000 0.876 241 E CB -0.458 29.262 29.700 0.032 0.000 0.843 241 E HN 0.645 nan 8.360 nan 0.000 0.530 242 D N 0.799 121.263 120.400 0.106 0.000 2.224 242 D HA -0.131 4.509 4.640 0.000 0.000 0.205 242 D C 2.121 178.357 176.300 -0.107 0.000 0.965 242 D CA 1.495 55.533 54.000 0.063 0.000 0.852 242 D CB -0.319 40.636 40.800 0.258 0.000 0.947 242 D HN 0.471 nan 8.370 nan 0.000 0.494 243 K N 0.709 121.080 120.400 -0.049 0.000 2.152 243 K HA -0.120 4.200 4.320 0.000 0.000 0.206 243 K C 1.255 177.779 176.600 -0.126 0.000 1.048 243 K CA 1.278 57.474 56.287 -0.151 0.000 0.933 243 K CB -0.691 31.603 32.500 -0.343 0.000 0.721 243 K HN 0.158 nan 8.250 nan 0.000 0.447 244 D N -0.269 120.066 120.400 -0.109 0.000 2.305 244 D HA 0.181 4.821 4.640 0.000 0.000 0.206 244 D C 1.674 177.926 176.300 -0.081 0.000 0.974 244 D CA 1.305 55.260 54.000 -0.076 0.000 0.871 244 D CB 0.381 41.154 40.800 -0.045 0.000 0.947 244 D HN 0.560 nan 8.370 nan 0.000 0.516 245 G N 0.269 109.006 108.800 -0.106 0.000 2.467 245 G HA2 0.142 4.102 3.960 0.000 0.000 0.178 245 G HA3 0.142 4.102 3.960 0.000 0.000 0.178 245 G C 1.626 176.440 174.900 -0.144 0.000 1.461 245 G CA 0.688 45.730 45.100 -0.098 0.000 0.675 245 G HN 0.246 nan 8.290 nan 0.000 0.659 246 K N 0.257 120.567 120.400 -0.150 0.000 2.057 246 K HA 0.009 4.329 4.320 0.000 0.000 0.207 246 K C 1.232 177.654 176.600 -0.297 0.000 1.049 246 K CA 1.799 57.989 56.287 -0.160 0.000 0.931 246 K CB -1.279 31.166 32.500 -0.091 0.000 0.714 246 K HN 0.595 nan 8.250 nan 0.000 0.440 247 Q N 0.455 119.898 119.800 -0.594 0.000 2.426 247 Q HA -0.106 4.234 4.340 0.000 0.000 0.359 247 Q C -2.228 173.347 176.000 -0.708 0.000 1.381 247 Q CA 0.115 55.194 55.803 -1.206 0.000 1.060 247 Q CB -1.560 26.750 28.738 -0.714 0.000 1.253 247 Q HN 0.574 nan 8.270 nan 0.000 0.363 248 P HA 0.140 nan 4.420 nan 0.000 0.276 248 P C 0.324 177.746 177.300 0.204 0.000 1.264 248 P CA 0.255 63.356 63.100 0.001 0.000 0.769 248 P CB 0.488 32.282 31.700 0.157 0.000 0.840 249 V N 3.388 123.389 119.914 0.146 0.000 2.536 249 V HA 0.296 4.416 4.120 0.000 0.000 0.287 249 V C 1.093 177.330 176.094 0.239 0.000 0.979 249 V CA 1.548 63.960 62.300 0.186 0.000 1.161 249 V CB -1.112 30.774 31.823 0.105 0.000 0.915 249 V HN 0.825 nan 8.190 nan 0.000 0.467 250 G N 3.465 112.448 108.800 0.305 0.000 2.677 250 G HA2 0.423 4.383 3.960 0.000 0.000 0.283 250 G HA3 0.423 4.383 3.960 0.000 0.000 0.283 250 G C 0.471 175.487 174.900 0.194 0.000 1.221 250 G CA 0.185 45.463 45.100 0.297 0.000 0.851 250 G HN 0.791 nan 8.290 nan 0.000 0.504 251 R N -0.630 119.970 120.500 0.168 0.000 2.096 251 R HA 0.138 4.478 4.340 0.000 0.000 0.235 251 R C 1.680 177.789 176.300 -0.319 0.000 1.127 251 R CA 1.946 57.952 56.100 -0.157 0.000 0.968 251 R CB -0.637 29.483 30.300 -0.300 0.000 0.861 251 R HN 0.373 nan 8.270 nan 0.000 0.440 252 F N -1.596 118.269 119.950 -0.142 0.000 2.727 252 F HA 0.332 4.859 4.527 0.000 0.000 0.302 252 F C -0.326 174.910 175.800 -0.940 0.000 1.097 252 F CA -0.156 57.544 58.000 -0.500 0.000 1.330 252 F CB 0.449 39.050 39.000 -0.664 0.000 1.084 252 F HN -0.192 nan 8.300 nan 0.000 0.578 253 F N -0.436 119.562 119.950 0.080 0.000 2.588 253 F HA 0.547 5.074 4.527 0.000 0.000 0.314 253 F C 0.635 176.446 175.800 0.017 0.000 1.134 253 F CA -1.572 56.438 58.000 0.015 0.000 0.961 253 F CB 1.736 40.742 39.000 0.010 0.000 1.239 253 F HN -0.110 nan 8.300 nan 0.000 0.448 254 G N 2.314 111.212 108.800 0.164 0.000 2.212 254 G HA2 -0.242 3.718 3.960 0.000 0.000 0.255 254 G HA3 -0.242 3.718 3.960 0.000 0.000 0.255 254 G C -0.739 174.191 174.900 0.050 0.000 1.062 254 G CA 0.300 45.457 45.100 0.094 0.000 0.815 254 G HN 1.106 nan 8.290 nan 0.000 0.497 255 N N -3.210 115.506 118.700 0.026 0.000 2.732 255 N HA 0.640 5.380 4.740 0.000 0.000 0.259 255 N C 0.937 176.419 175.510 -0.046 0.000 1.402 255 N CA -0.128 52.928 53.050 0.011 0.000 0.829 255 N CB 0.293 38.812 38.487 0.054 0.000 1.495 255 N HN -0.120 nan 8.380 nan 0.000 0.511 256 T N -0.963 113.522 114.554 -0.115 0.000 2.685 256 T HA -0.171 4.179 4.350 0.000 0.000 0.268 256 T C 0.319 174.735 174.700 -0.473 0.000 1.034 256 T CA 1.777 63.656 62.100 -0.368 0.000 1.149 256 T CB -0.387 68.134 68.868 -0.577 0.000 0.860 256 T HN 0.609 nan 8.240 nan 0.000 0.449 257 W N 0.756 122.058 121.300 0.002 0.000 3.278 257 W HA 0.623 5.283 4.660 0.000 0.000 0.308 257 W C 2.285 178.817 176.519 0.022 0.000 1.253 257 W CA -0.279 57.088 57.345 0.037 0.000 1.759 257 W CB -0.403 29.118 29.460 0.103 0.000 1.093 257 W HN 0.201 nan 8.180 nan 0.000 0.648 258 A N 1.018 123.889 122.820 0.084 0.000 1.884 258 A HA -0.346 3.974 4.320 0.000 0.000 0.219 258 A C 1.874 179.421 177.584 -0.061 0.000 1.197 258 A CA 2.417 54.426 52.037 -0.047 0.000 0.637 258 A CB -0.778 18.168 19.000 -0.090 0.000 0.827 258 A HN 0.421 nan 8.150 nan 0.000 0.450 259 E N -0.984 119.186 120.200 -0.049 0.000 2.106 259 E HA -0.173 4.177 4.350 0.000 0.000 0.192 259 E C 2.026 178.619 176.600 -0.011 0.000 0.984 259 E CA 1.185 57.551 56.400 -0.057 0.000 0.806 259 E CB -0.219 29.443 29.700 -0.063 0.000 0.750 259 E HN 0.659 nan 8.360 nan 0.000 0.458 260 M N -0.456 119.170 119.600 0.043 0.000 2.080 260 M HA -0.225 4.255 4.480 0.000 0.000 0.260 260 M C 1.562 177.815 176.300 -0.078 0.000 1.068 260 M CA 1.647 56.957 55.300 0.016 0.000 1.109 260 M CB -0.191 32.484 32.600 0.125 0.000 1.342 260 M HN 0.218 nan 8.290 nan 0.000 0.405 261 Y N 0.300 120.552 120.300 -0.080 0.000 2.274 261 Y HA -0.149 4.402 4.550 0.000 0.000 0.290 261 Y C 2.501 178.424 175.900 0.038 0.000 1.145 261 Y CA 1.624 59.623 58.100 -0.168 0.000 1.203 261 Y CB -0.239 37.901 38.460 -0.533 0.000 0.984 261 Y HN 0.251 nan 8.280 nan 0.000 0.533 262 R N -0.145 120.463 120.500 0.179 0.000 2.075 262 R HA -0.150 4.190 4.340 0.000 0.000 0.232 262 R C 1.758 178.172 176.300 0.190 0.000 1.126 262 R CA 1.392 57.644 56.100 0.254 0.000 0.963 262 R CB -0.300 29.979 30.300 -0.036 0.000 0.858 262 R HN 0.359 nan 8.270 nan 0.000 0.435 263 N N 0.519 119.252 118.700 0.056 0.000 2.309 263 N HA -0.155 4.585 4.740 0.000 0.000 0.182 263 N C 1.649 177.131 175.510 -0.047 0.000 1.018 263 N CA 0.903 53.961 53.050 0.014 0.000 0.876 263 N CB -0.136 38.336 38.487 -0.026 0.000 0.972 263 N HN 0.261 nan 8.380 nan 0.000 0.434 264 R N -0.506 119.911 120.500 -0.140 0.000 2.052 264 R HA -0.013 4.328 4.340 0.000 0.000 0.226 264 R C 1.109 177.188 176.300 -0.367 0.000 1.145 264 R CA 1.245 57.117 56.100 -0.380 0.000 0.952 264 R CB 0.035 29.892 30.300 -0.739 0.000 0.847 264 R HN 0.261 nan 8.270 nan 0.000 0.431 265 Y N -2.798 117.543 120.300 0.069 0.000 2.467 265 Y HA 0.095 4.645 4.550 0.000 0.000 0.259 265 Y C 0.635 176.386 175.900 -0.247 0.000 1.084 265 Y CA -0.911 57.096 58.100 -0.154 0.000 1.275 265 Y CB 0.455 39.016 38.460 0.169 0.000 1.208 265 Y HN 0.176 nan 8.280 nan 0.000 0.511 266 W N 3.845 125.204 121.300 0.098 0.000 1.438 266 W HA 0.330 4.990 4.660 0.000 0.000 0.455 266 W C -0.292 176.402 176.519 0.291 0.000 0.656 266 W CA 0.165 57.615 57.345 0.176 0.000 2.049 266 W CB -0.594 28.968 29.460 0.170 0.000 1.683 266 W HN -0.118 nan 8.180 nan 0.000 0.228 267 K N 0.124 120.686 120.400 0.269 0.000 2.221 267 K HA 0.540 4.860 4.320 0.000 0.000 0.243 267 K C 0.956 177.767 176.600 0.352 0.000 0.968 267 K CA 0.341 56.843 56.287 0.359 0.000 0.846 267 K CB 0.534 33.205 32.500 0.286 0.000 1.141 267 K HN 0.298 nan 8.250 nan 0.000 0.434 268 E N 0.003 120.232 120.200 0.047 0.000 2.058 268 E HA -0.227 4.123 4.350 0.000 0.000 0.194 268 E C 1.772 178.450 176.600 0.130 0.000 0.997 268 E CA 2.106 58.347 56.400 -0.265 0.000 0.801 268 E CB -0.823 28.584 29.700 -0.488 0.000 0.746 268 E HN 0.749 nan 8.360 nan 0.000 0.450 269 H N -0.444 118.669 119.070 0.072 0.000 2.456 269 H HA -0.004 4.552 4.556 0.000 0.000 0.296 269 H C 2.027 177.379 175.328 0.041 0.000 1.079 269 H CA 1.476 57.565 56.048 0.067 0.000 1.322 269 H CB -0.339 29.483 29.762 0.101 0.000 1.388 269 H HN 0.663 nan 8.280 nan 0.000 0.538 270 H N -1.148 117.991 119.070 0.116 0.000 2.326 270 H HA -0.059 4.497 4.556 0.000 0.000 0.301 270 H C 1.814 177.057 175.328 -0.143 0.000 1.081 270 H CA 1.423 57.444 56.048 -0.045 0.000 1.334 270 H CB -0.405 29.274 29.762 -0.139 0.000 1.385 270 H HN 0.243 nan 8.280 nan 0.000 0.504 271 F N 0.913 120.898 119.950 0.059 0.000 2.234 271 F HA -0.099 4.428 4.527 0.000 0.000 0.299 271 F C 2.305 178.087 175.800 -0.029 0.000 1.087 271 F CA 1.008 58.992 58.000 -0.027 0.000 1.340 271 F CB -0.130 38.833 39.000 -0.062 0.000 1.031 271 F HN 0.221 nan 8.300 nan 0.000 0.500 272 E N -0.093 120.192 120.200 0.142 0.000 2.058 272 E HA -0.205 4.145 4.350 0.000 0.000 0.194 272 E C 2.602 179.195 176.600 -0.012 0.000 0.997 272 E CA 1.159 57.588 56.400 0.048 0.000 0.801 272 E CB -0.657 29.052 29.700 0.015 0.000 0.746 272 E HN 0.478 nan 8.360 nan 0.000 0.450 273 G N 0.972 109.747 108.800 -0.043 0.000 2.408 273 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 273 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 273 G C 1.588 176.428 174.900 -0.099 0.000 1.150 273 G CA 0.437 45.485 45.100 -0.086 0.000 0.776 273 G HN 0.117 nan 8.290 nan 0.000 0.542 274 I N 1.382 121.901 120.570 -0.085 0.000 2.226 274 I HA -0.173 3.997 4.170 0.000 0.000 0.245 274 I C 3.273 179.343 176.117 -0.079 0.000 1.100 274 I CA 0.966 62.210 61.300 -0.093 0.000 1.374 274 I CB -0.144 37.802 38.000 -0.090 0.000 1.057 274 I HN 0.238 nan 8.210 nan 0.000 0.413 275 A N 0.584 123.386 122.820 -0.030 0.000 1.908 275 A HA -0.220 4.100 4.320 0.000 0.000 0.218 275 A C 2.367 179.912 177.584 -0.065 0.000 1.181 275 A CA 1.499 53.521 52.037 -0.026 0.000 0.627 275 A CB -0.904 18.101 19.000 0.008 0.000 0.818 275 A HN 0.438 nan 8.150 nan 0.000 0.445 276 L N -0.502 120.672 121.223 -0.082 0.000 2.042 276 L HA -0.157 4.183 4.340 0.000 0.000 0.210 276 L C 2.459 179.234 176.870 -0.159 0.000 1.076 276 L CA 1.340 56.119 54.840 -0.103 0.000 0.749 276 L CB -0.145 41.854 42.059 -0.100 0.000 0.893 276 L HN 0.252 nan 8.230 nan 0.000 0.432 277 V N -0.335 119.437 119.914 -0.237 0.000 2.379 277 V HA -0.252 3.868 4.120 0.000 0.000 0.245 277 V C 2.297 178.229 176.094 -0.270 0.000 1.044 277 V CA 1.795 63.867 62.300 -0.381 0.000 1.036 277 V CB -0.338 31.090 31.823 -0.657 0.000 0.664 277 V HN 0.474 nan 8.190 nan 0.000 0.453 278 E N -0.113 119.978 120.200 -0.181 0.000 2.077 278 E HA -0.240 4.110 4.350 0.000 0.000 0.193 278 E C 2.427 178.972 176.600 -0.092 0.000 0.989 278 E CA 1.641 57.969 56.400 -0.121 0.000 0.800 278 E CB -0.159 29.496 29.700 -0.074 0.000 0.746 278 E HN 0.410 nan 8.360 nan 0.000 0.452 279 K N 0.568 120.919 120.400 -0.081 0.000 2.057 279 K HA -0.031 4.290 4.320 0.000 0.000 0.206 279 K C 2.052 178.620 176.600 -0.053 0.000 1.050 279 K CA 1.062 57.316 56.287 -0.054 0.000 0.935 279 K CB -0.448 32.025 32.500 -0.046 0.000 0.715 279 K HN 0.278 nan 8.250 nan 0.000 0.439 280 A N 0.532 123.303 122.820 -0.082 0.000 1.969 280 A HA 0.103 4.423 4.320 0.000 0.000 0.218 280 A C 2.305 179.864 177.584 -0.042 0.000 1.169 280 A CA 1.496 53.493 52.037 -0.066 0.000 0.635 280 A CB -0.457 18.479 19.000 -0.107 0.000 0.810 280 A HN 0.459 nan 8.150 nan 0.000 0.445 281 L N -1.139 120.029 121.223 -0.091 0.000 2.005 281 L HA -0.213 4.127 4.340 0.000 0.000 0.207 281 L C 3.156 180.029 176.870 0.005 0.000 1.072 281 L CA 1.627 56.409 54.840 -0.096 0.000 0.744 281 L CB -0.726 41.226 42.059 -0.177 0.000 0.895 281 L HN 0.414 nan 8.230 nan 0.000 0.433 282 Q N -0.758 119.038 119.800 -0.007 0.000 2.135 282 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 282 Q C 2.345 178.375 176.000 0.050 0.000 0.981 282 Q CA 1.289 57.107 55.803 0.024 0.000 0.856 282 Q CB -0.737 28.003 28.738 0.003 0.000 0.902 282 Q HN 0.711 nan 8.270 nan 0.000 0.425 283 A N 0.427 123.269 122.820 0.038 0.000 1.877 283 A HA 0.057 4.377 4.320 0.000 0.000 0.216 283 A C 2.310 179.931 177.584 0.063 0.000 1.186 283 A CA 1.832 53.891 52.037 0.038 0.000 0.620 283 A CB -0.756 18.255 19.000 0.019 0.000 0.822 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 A N -3.075 119.817 122.820 0.120 0.000 2.081 284 A HA 0.326 4.646 4.320 0.000 0.000 0.214 284 A C 1.702 179.353 177.584 0.112 0.000 1.158 284 A CA 0.960 53.073 52.037 0.128 0.000 0.724 284 A CB -0.211 18.902 19.000 0.190 0.000 0.826 284 A HN 0.534 nan 8.150 nan 0.000 0.463 285 Y N -1.624 118.671 120.300 -0.008 0.000 2.526 285 Y HA 0.385 4.936 4.550 0.000 0.000 0.265 285 Y C 1.858 177.756 175.900 -0.003 0.000 1.092 285 Y CA 0.046 58.144 58.100 -0.003 0.000 1.277 285 Y CB 0.089 38.549 38.460 0.000 0.000 1.228 285 Y HN 0.450 nan 8.280 nan 0.000 0.507 286 G N 1.172 110.061 108.800 0.148 0.000 2.531 286 G HA2 -0.364 3.596 3.960 0.000 0.000 0.274 286 G HA3 -0.364 3.596 3.960 0.000 0.000 0.274 286 G C 1.457 176.399 174.900 0.070 0.000 1.159 286 G CA 0.719 45.866 45.100 0.078 0.000 0.969 286 G HN 0.639 nan 8.290 nan 0.000 0.554 287 A N -0.760 122.091 122.820 0.052 0.000 1.933 287 A HA 0.379 4.699 4.320 0.000 0.000 0.218 287 A C 2.829 180.446 177.584 0.055 0.000 1.175 287 A CA 3.051 55.113 52.037 0.042 0.000 0.628 287 A CB -1.036 17.982 19.000 0.030 0.000 0.814 287 A HN 2.413 nan 8.150 nan 0.000 0.444 288 S N -0.383 115.364 115.700 0.079 0.000 2.720 288 S HA 0.588 5.058 4.470 0.000 0.000 0.222 288 S C 0.879 175.570 174.600 0.152 0.000 0.958 288 S CA 0.439 58.700 58.200 0.103 0.000 0.943 288 S CB -0.799 62.463 63.200 0.103 0.000 0.779 288 S HN 0.946 nan 8.310 nan 0.000 0.526 289 A N 2.909 125.800 122.820 0.119 0.000 2.477 289 A HA 0.534 4.854 4.320 0.000 0.000 0.246 289 A C -1.737 175.826 177.584 -0.034 0.000 1.078 289 A CA -0.931 51.130 52.037 0.040 0.000 0.770 289 A CB -0.102 18.901 19.000 0.004 0.000 1.011 289 A HN 0.396 nan 8.150 nan 0.000 0.494 290 P HA 0.268 nan 4.420 nan 0.000 0.276 290 P C 0.047 177.303 177.300 -0.074 0.000 1.244 290 P CA -0.358 62.693 63.100 -0.081 0.000 0.801 290 P CB 0.853 32.491 31.700 -0.104 0.000 1.006 291 S N 0.763 116.444 115.700 -0.031 0.000 2.573 291 S HA 0.063 4.533 4.470 0.000 0.000 0.277 291 S C 1.206 175.796 174.600 -0.016 0.000 1.346 291 S CA -0.344 57.844 58.200 -0.020 0.000 1.034 291 S CB -0.027 63.172 63.200 -0.001 0.000 0.879 291 S HN 0.634 nan 8.310 nan 0.000 0.528 292 M N 0.315 119.909 119.600 -0.011 0.000 2.495 292 M HA 0.153 4.634 4.480 0.000 0.000 0.237 292 M C 1.113 177.449 176.300 0.061 0.000 1.131 292 M CA 0.232 55.542 55.300 0.016 0.000 1.032 292 M CB -0.709 31.877 32.600 -0.023 0.000 1.513 292 M HN 0.619 nan 8.290 nan 0.000 0.488 293 T N 0.310 114.889 114.554 0.042 0.000 2.684 293 T HA -0.143 4.207 4.350 0.000 0.000 0.267 293 T C 1.962 176.710 174.700 0.079 0.000 1.036 293 T CA 2.128 64.261 62.100 0.056 0.000 1.148 293 T CB -0.279 68.614 68.868 0.041 0.000 0.863 293 T HN 0.605 nan 8.240 nan 0.000 0.436 294 S N 0.608 116.348 115.700 0.067 0.000 2.355 294 S HA -0.016 4.454 4.470 0.000 0.000 0.222 294 S C 2.424 177.097 174.600 0.121 0.000 1.031 294 S CA 1.194 59.442 58.200 0.080 0.000 0.993 294 S CB -0.575 62.653 63.200 0.046 0.000 0.859 294 S HN 0.514 nan 8.310 nan 0.000 0.453 295 A N 0.589 123.481 122.820 0.119 0.000 1.883 295 A HA -0.097 4.224 4.320 0.000 0.000 0.217 295 A C 2.354 180.135 177.584 0.329 0.000 1.186 295 A CA 2.376 54.541 52.037 0.214 0.000 0.624 295 A CB -1.584 17.515 19.000 0.165 0.000 0.822 295 A HN 0.576 nan 8.150 nan 0.000 0.444 296 T N 0.431 115.151 114.554 0.276 0.000 2.708 296 T HA -0.092 4.259 4.350 0.000 0.000 0.266 296 T C 1.830 176.585 174.700 0.092 0.000 1.037 296 T CA 1.501 63.668 62.100 0.112 0.000 1.146 296 T CB -0.382 68.532 68.868 0.077 0.000 0.865 296 T HN 0.358 nan 8.240 nan 0.000 0.435 297 L N 0.753 122.071 121.223 0.159 0.000 2.056 297 L HA -0.117 4.224 4.340 0.000 0.000 0.207 297 L C 3.390 180.470 176.870 0.351 0.000 1.078 297 L CA 1.581 56.563 54.840 0.236 0.000 0.749 297 L CB -0.682 41.526 42.059 0.248 0.000 0.901 297 L HN 0.219 nan 8.230 nan 0.000 0.433 298 R N -0.461 120.230 120.500 0.318 0.000 2.120 298 R HA -0.268 4.073 4.340 0.000 0.000 0.234 298 R C 1.694 178.243 176.300 0.415 0.000 1.123 298 R CA 1.720 58.055 56.100 0.391 0.000 0.975 298 R CB -2.160 28.342 30.300 0.336 0.000 0.866 298 R HN 0.661 nan 8.270 nan 0.000 0.446 299 W N 0.349 121.707 121.300 0.096 0.000 2.358 299 W HA -0.167 4.493 4.660 0.000 0.000 0.303 299 W C 2.086 178.566 176.519 -0.064 0.000 1.208 299 W CA 1.838 59.162 57.345 -0.034 0.000 1.274 299 W CB 0.032 29.147 29.460 -0.576 0.000 1.138 299 W HN 0.195 nan 8.180 nan 0.000 0.515 300 M N -0.810 118.866 119.600 0.127 0.000 2.099 300 M HA -0.210 4.270 4.480 0.000 0.000 0.262 300 M C 1.882 178.009 176.300 -0.288 0.000 1.067 300 M CA 1.743 56.957 55.300 -0.143 0.000 1.124 300 M CB -1.775 30.735 32.600 -0.151 0.000 1.353 300 M HN 0.114 nan 8.290 nan 0.000 0.410 301 Y N -0.709 119.510 120.300 -0.135 0.000 2.200 301 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 301 Y C 2.609 178.250 175.900 -0.431 0.000 1.137 301 Y CA 1.370 59.309 58.100 -0.270 0.000 1.163 301 Y CB -0.343 37.931 38.460 -0.310 0.000 0.988 301 Y HN 0.352 nan 8.280 nan 0.000 0.518 302 H N -3.057 115.956 119.070 -0.095 0.000 2.615 302 H HA 0.175 4.731 4.556 0.000 0.000 0.275 302 H C 0.844 175.790 175.328 -0.637 0.000 0.981 302 H CA 0.958 56.795 56.048 -0.351 0.000 1.252 302 H CB 0.415 29.926 29.762 -0.418 0.000 1.447 302 H HN 0.420 nan 8.280 nan 0.000 0.498 303 H N 0.234 119.097 119.070 -0.345 0.000 2.784 303 H HA 0.186 4.742 4.556 0.000 0.000 0.273 303 H C 0.977 175.729 175.328 -0.960 0.000 1.112 303 H CA 0.126 55.839 56.048 -0.558 0.000 1.162 303 H CB 1.147 30.574 29.762 -0.559 0.000 1.586 303 H HN 0.156 nan 8.280 nan 0.000 0.548 304 S N 0.266 115.398 115.700 -0.946 0.000 2.666 304 S HA 0.087 4.558 4.470 0.000 0.000 0.279 304 S C 1.227 175.650 174.600 -0.295 0.000 1.149 304 S CA -0.620 57.025 58.200 -0.926 0.000 1.020 304 S CB 1.580 64.273 63.200 -0.844 0.000 1.127 304 S HN 0.090 nan 8.310 nan 0.000 0.537 305 Q N -0.214 119.563 119.800 -0.038 0.000 2.451 305 Q HA 0.275 4.616 4.340 0.000 0.000 0.206 305 Q C 0.114 176.250 176.000 0.227 0.000 0.947 305 Q CA 0.055 55.909 55.803 0.085 0.000 0.937 305 Q CB -0.486 28.256 28.738 0.007 0.000 1.025 305 Q HN 0.572 nan 8.270 nan 0.000 0.511 306 L N 1.722 123.075 121.223 0.216 0.000 2.485 306 L HA -0.027 4.313 4.340 0.000 0.000 0.275 306 L C 0.335 177.245 176.870 0.067 0.000 1.207 306 L CA 0.728 55.678 54.840 0.183 0.000 0.855 306 L CB 0.201 42.340 42.059 0.134 0.000 1.114 306 L HN 0.001 nan 8.230 nan 0.000 0.485 307 Q N 1.220 121.063 119.800 0.073 0.000 2.275 307 Q HA 0.196 4.536 4.340 0.000 0.000 0.266 307 Q C 0.835 176.817 176.000 -0.030 0.000 1.002 307 Q CA -0.246 55.545 55.803 -0.021 0.000 0.761 307 Q CB 1.995 30.675 28.738 -0.096 0.000 1.255 307 Q HN 0.851 nan 8.270 nan 0.000 0.446 308 G N 1.885 110.663 108.800 -0.037 0.000 2.505 308 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 308 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 308 G C 1.318 176.196 174.900 -0.037 0.000 1.145 308 G CA 1.256 46.349 45.100 -0.011 0.000 0.761 308 G HN 0.707 nan 8.290 nan 0.000 0.571 309 A N 0.616 123.358 122.820 -0.130 0.000 1.940 309 A HA -0.220 4.100 4.320 0.000 0.000 0.221 309 A C 2.035 179.543 177.584 -0.126 0.000 1.190 309 A CA 2.090 54.017 52.037 -0.184 0.000 0.647 309 A CB -0.797 18.002 19.000 -0.336 0.000 0.821 309 A HN 0.651 nan 8.150 nan 0.000 0.457 310 H N -2.020 117.069 119.070 0.032 0.000 2.539 310 H HA 0.375 4.932 4.556 0.000 0.000 0.269 310 H C 1.434 176.800 175.328 0.063 0.000 0.980 310 H CA 0.168 56.236 56.048 0.034 0.000 1.152 310 H CB 0.237 30.008 29.762 0.015 0.000 1.407 310 H HN 0.708 nan 8.280 nan 0.000 0.564 311 G N 1.131 110.026 108.800 0.159 0.000 2.132 311 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 311 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 311 G C -0.490 174.556 174.900 0.243 0.000 0.989 311 G CA 0.011 45.216 45.100 0.175 0.000 0.676 311 G HN 0.326 nan 8.290 nan 0.000 0.522 312 D N 0.603 121.134 120.400 0.218 0.000 2.382 312 D HA 0.610 5.250 4.640 0.000 0.000 0.240 312 D C 0.695 177.096 176.300 0.168 0.000 1.146 312 D CA 1.259 55.420 54.000 0.268 0.000 0.897 312 D CB 1.378 42.316 40.800 0.228 0.000 1.197 312 D HN 0.985 nan 8.370 nan 0.000 0.432 313 A N 0.650 123.548 122.820 0.130 0.000 2.566 313 A HA 0.620 4.940 4.320 0.000 0.000 0.292 313 A C -1.217 176.313 177.584 -0.089 0.000 1.112 313 A CA -0.689 51.275 52.037 -0.121 0.000 0.707 313 A CB 1.541 20.201 19.000 -0.567 0.000 1.302 313 A HN 0.277 nan 8.150 nan 0.000 0.409 314 V N 1.520 121.337 119.914 -0.161 0.000 2.417 314 V HA 0.373 4.493 4.120 0.000 0.000 0.291 314 V C -0.455 175.599 176.094 -0.066 0.000 1.024 314 V CA -0.193 62.026 62.300 -0.135 0.000 0.861 314 V CB 1.363 32.965 31.823 -0.369 0.000 0.985 314 V HN 0.651 nan 8.190 nan 0.000 0.436 315 I N 5.958 126.525 120.570 -0.005 0.000 2.301 315 I HA 0.300 4.471 4.170 0.000 0.000 0.292 315 I C -0.132 176.005 176.117 0.034 0.000 1.046 315 I CA -0.133 61.173 61.300 0.009 0.000 1.282 315 I CB 0.715 38.746 38.000 0.053 0.000 1.409 315 I HN 0.355 nan 8.210 nan 0.000 0.484 316 L N 5.879 127.114 121.223 0.020 0.000 2.349 316 L HA 0.477 4.817 4.340 0.000 0.000 0.275 316 L C 0.841 177.711 176.870 0.001 0.000 1.115 316 L CA -0.219 54.643 54.840 0.038 0.000 0.820 316 L CB 1.015 43.112 42.059 0.064 0.000 1.135 316 L HN 0.650 nan 8.230 nan 0.000 0.445 317 G N 4.582 113.394 108.800 0.019 0.000 2.417 317 G HA2 0.773 4.733 3.960 0.000 0.000 0.334 317 G HA3 0.773 4.733 3.960 0.000 0.000 0.334 317 G C -0.741 174.158 174.900 -0.001 0.000 1.150 317 G CA -0.453 44.641 45.100 -0.009 0.000 0.923 317 G HN 0.443 nan 8.290 nan 0.000 0.485 318 M N -0.025 119.562 119.600 -0.023 0.000 2.562 318 M HA 0.420 4.900 4.480 0.000 0.000 0.281 318 M C -0.509 175.779 176.300 -0.020 0.000 1.195 318 M CA -0.896 54.401 55.300 -0.005 0.000 0.888 318 M CB 0.969 33.572 32.600 0.004 0.000 1.731 318 M HN 0.590 nan 8.290 nan 0.000 0.493 319 S N -0.239 115.461 115.700 -0.001 0.000 2.559 319 S HA 0.464 4.934 4.470 0.000 0.000 0.226 319 S C 0.389 174.993 174.600 0.006 0.000 1.000 319 S CA 0.374 58.572 58.200 -0.003 0.000 0.948 319 S CB -0.314 62.892 63.200 0.011 0.000 0.870 319 S HN 1.277 nan 8.310 nan 0.000 0.497 320 S N 0.102 115.809 115.700 0.011 0.000 2.625 320 S HA 0.609 5.079 4.470 0.000 0.000 0.271 320 S C 0.123 174.735 174.600 0.019 0.000 1.161 320 S CA -0.780 57.429 58.200 0.015 0.000 0.820 320 S CB 0.960 64.172 63.200 0.020 0.000 1.137 320 S HN 0.076 nan 8.310 nan 0.000 0.470 321 L N 1.481 122.717 121.223 0.022 0.000 2.109 321 L HA 0.256 4.596 4.340 0.000 0.000 0.207 321 L C 2.876 179.765 176.870 0.032 0.000 1.086 321 L CA 2.795 57.653 54.840 0.030 0.000 0.760 321 L CB -1.406 40.670 42.059 0.029 0.000 0.910 321 L HN 1.046 nan 8.230 nan 0.000 0.437 322 E N -0.693 119.523 120.200 0.027 0.000 2.160 322 E HA -0.291 4.059 4.350 0.000 0.000 0.195 322 E C 2.008 178.625 176.600 0.029 0.000 0.991 322 E CA 1.778 58.193 56.400 0.026 0.000 0.810 322 E CB -0.802 28.911 29.700 0.021 0.000 0.742 322 E HN 0.799 nan 8.360 nan 0.000 0.466 323 Q N -1.252 118.566 119.800 0.029 0.000 2.083 323 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 323 Q C 2.416 178.440 176.000 0.041 0.000 0.969 323 Q CA 1.213 57.036 55.803 0.033 0.000 0.838 323 Q CB -0.116 28.641 28.738 0.031 0.000 0.900 323 Q HN 0.523 nan 8.270 nan 0.000 0.436 324 L N 1.533 122.783 121.223 0.044 0.000 1.994 324 L HA -0.184 4.156 4.340 0.000 0.000 0.208 324 L C 2.403 179.315 176.870 0.069 0.000 1.071 324 L CA 2.735 57.611 54.840 0.060 0.000 0.745 324 L CB -0.980 41.119 42.059 0.067 0.000 0.892 324 L HN 0.240 nan 8.230 nan 0.000 0.431 325 E N -0.497 119.739 120.200 0.060 0.000 2.097 325 E HA -0.360 3.990 4.350 0.000 0.000 0.196 325 E C 2.169 178.796 176.600 0.046 0.000 1.000 325 E CA 1.771 58.204 56.400 0.054 0.000 0.804 325 E CB -1.034 28.692 29.700 0.043 0.000 0.740 325 E HN 0.784 nan 8.360 nan 0.000 0.454 326 Q N -0.123 119.702 119.800 0.041 0.000 2.096 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 326 Q C 2.022 178.049 176.000 0.044 0.000 0.982 326 Q CA 1.842 57.668 55.803 0.038 0.000 0.850 326 Q CB -0.058 28.700 28.738 0.033 0.000 0.901 326 Q HN 0.535 nan 8.270 nan 0.000 0.422 327 N N 0.138 118.870 118.700 0.053 0.000 2.207 327 N HA -0.069 4.671 4.740 0.000 0.000 0.182 327 N C 1.825 177.369 175.510 0.056 0.000 1.020 327 N CA 0.784 53.873 53.050 0.064 0.000 0.858 327 N CB -0.241 38.291 38.487 0.076 0.000 0.991 327 N HN 0.244 nan 8.380 nan 0.000 0.427 328 L N 0.900 122.160 121.223 0.062 0.000 2.127 328 L HA -0.131 4.210 4.340 0.000 0.000 0.211 328 L C 2.318 179.202 176.870 0.023 0.000 1.089 328 L CA 0.920 55.793 54.840 0.056 0.000 0.757 328 L CB -0.395 41.723 42.059 0.099 0.000 0.899 328 L HN 0.124 nan 8.230 nan 0.000 0.434 329 A N 0.049 122.883 122.820 0.025 0.000 1.858 329 A HA -0.184 4.136 4.320 0.000 0.000 0.216 329 A C 2.540 180.122 177.584 -0.004 0.000 1.190 329 A CA 1.692 53.736 52.037 0.013 0.000 0.617 329 A CB -0.817 18.196 19.000 0.022 0.000 0.827 329 A HN 0.383 nan 8.150 nan 0.000 0.443 330 A N -0.198 122.627 122.820 0.008 0.000 1.978 330 A HA 0.112 4.432 4.320 0.000 0.000 0.220 330 A C 2.453 179.999 177.584 -0.064 0.000 1.170 330 A CA 2.154 54.200 52.037 0.015 0.000 0.636 330 A CB -0.968 18.067 19.000 0.058 0.000 0.810 330 A HN 1.107 nan 8.150 nan 0.000 0.448 331 A N -0.096 122.615 122.820 -0.182 0.000 1.908 331 A HA -0.199 4.121 4.320 0.000 0.000 0.218 331 A C 1.895 179.184 177.584 -0.493 0.000 1.181 331 A CA 1.726 53.387 52.037 -0.625 0.000 0.627 331 A CB -0.472 18.216 19.000 -0.519 0.000 0.818 331 A HN 0.649 nan 8.150 nan 0.000 0.445 332 E N 0.057 120.138 120.200 -0.198 0.000 2.371 332 E HA 0.003 4.353 4.350 0.000 0.000 0.194 332 E C 0.260 176.853 176.600 -0.012 0.000 1.012 332 E CA -0.117 56.226 56.400 -0.095 0.000 0.860 332 E CB 0.050 29.722 29.700 -0.047 0.000 0.811 332 E HN 0.697 nan 8.360 nan 0.000 0.502 333 E N 0.602 120.808 120.200 0.009 0.000 2.438 333 E HA 0.107 4.458 4.350 0.000 0.000 0.261 333 E C 0.462 177.151 176.600 0.147 0.000 1.103 333 E CA -0.110 56.329 56.400 0.064 0.000 0.959 333 E CB 0.541 30.281 29.700 0.066 0.000 0.958 333 E HN 0.128 nan 8.360 nan 0.000 0.447 334 G N 1.448 110.280 108.800 0.053 0.000 2.535 334 G HA2 0.289 4.250 3.960 0.000 0.000 0.282 334 G HA3 0.289 4.250 3.960 0.000 0.000 0.282 334 G C -2.258 172.392 174.900 -0.417 0.000 1.350 334 G CA -0.852 44.161 45.100 -0.145 0.000 1.039 334 G HN 0.346 nan 8.290 nan 0.000 0.509 335 P HA 0.284 nan 4.420 nan 0.000 0.275 335 P C -0.462 176.906 177.300 0.113 0.000 1.266 335 P CA -0.305 62.568 63.100 -0.379 0.000 0.793 335 P CB 0.867 32.343 31.700 -0.373 0.000 1.074 336 L N -0.051 121.415 121.223 0.405 0.000 2.334 336 L HA 0.342 4.682 4.340 0.000 0.000 0.270 336 L C 1.000 178.001 176.870 0.217 0.000 1.018 336 L CA -1.160 53.849 54.840 0.281 0.000 0.811 336 L CB 0.583 42.747 42.059 0.175 0.000 1.271 336 L HN 0.271 nan 8.230 nan 0.000 0.443 337 E N 1.700 122.058 120.200 0.263 0.000 2.437 337 E HA -0.019 4.332 4.350 0.000 0.000 0.263 337 E C -1.697 174.964 176.600 0.101 0.000 1.030 337 E CA -1.193 55.297 56.400 0.150 0.000 0.934 337 E CB 0.566 30.349 29.700 0.139 0.000 0.943 337 E HN 0.333 nan 8.360 nan 0.000 0.444 338 P HA -0.120 nan 4.420 nan 0.000 0.218 338 P C 0.970 178.301 177.300 0.051 0.000 1.149 338 P CA 1.548 64.682 63.100 0.057 0.000 0.817 338 P CB 0.188 31.922 31.700 0.057 0.000 0.785 339 A N -0.535 122.317 122.820 0.053 0.000 1.972 339 A HA -0.140 4.180 4.320 0.000 0.000 0.219 339 A C 2.310 179.914 177.584 0.033 0.000 1.169 339 A CA 1.648 53.710 52.037 0.042 0.000 0.635 339 A CB -1.621 17.402 19.000 0.039 0.000 0.810 339 A HN 0.060 nan 8.150 nan 0.000 0.446 340 V N -0.610 119.335 119.914 0.051 0.000 2.379 340 V HA -0.178 3.942 4.120 0.000 0.000 0.245 340 V C 2.546 178.671 176.094 0.052 0.000 1.044 340 V CA 1.779 64.082 62.300 0.006 0.000 1.036 340 V CB -0.521 31.324 31.823 0.036 0.000 0.664 340 V HN 0.362 nan 8.190 nan 0.000 0.453 341 V N 0.327 120.298 119.914 0.095 0.000 2.490 341 V HA -0.255 3.865 4.120 0.000 0.000 0.250 341 V C 2.234 178.435 176.094 0.178 0.000 1.061 341 V CA 2.055 64.458 62.300 0.171 0.000 1.064 341 V CB -0.704 31.086 31.823 -0.056 0.000 0.670 341 V HN 0.579 nan 8.190 nan 0.000 0.461 342 D N 0.449 120.905 120.400 0.094 0.000 2.144 342 D HA -0.101 4.540 4.640 0.000 0.000 0.200 342 D C 2.244 178.568 176.300 0.040 0.000 0.978 342 D CA 1.593 55.636 54.000 0.072 0.000 0.833 342 D CB -0.216 40.614 40.800 0.050 0.000 0.961 342 D HN 0.463 nan 8.370 nan 0.000 0.470 343 A N 0.353 123.169 122.820 -0.007 0.000 1.898 343 A HA -0.140 4.180 4.320 0.000 0.000 0.216 343 A C 2.031 179.557 177.584 -0.097 0.000 1.181 343 A CA 0.816 52.802 52.037 -0.086 0.000 0.620 343 A CB -0.900 17.998 19.000 -0.170 0.000 0.819 343 A HN 0.082 nan 8.150 nan 0.000 0.442 344 F N 0.481 120.382 119.950 -0.080 0.000 2.095 344 F HA -0.199 4.328 4.527 0.000 0.000 0.298 344 F C 2.238 177.952 175.800 -0.143 0.000 1.104 344 F CA 1.753 59.652 58.000 -0.168 0.000 1.232 344 F CB -0.780 38.062 39.000 -0.264 0.000 0.987 344 F HN 0.296 nan 8.300 nan 0.000 0.475 345 N N 0.018 118.798 118.700 0.133 0.000 2.104 345 N HA -0.196 4.545 4.740 0.000 0.000 0.190 345 N C 1.743 177.126 175.510 -0.211 0.000 1.024 345 N CA 1.461 54.508 53.050 -0.006 0.000 0.853 345 N CB -0.205 38.295 38.487 0.022 0.000 1.008 345 N HN 0.354 nan 8.380 nan 0.000 0.424 346 Q N -0.753 118.989 119.800 -0.097 0.000 2.124 346 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 346 Q C 1.976 177.940 176.000 -0.060 0.000 0.977 346 Q CA 1.436 57.203 55.803 -0.060 0.000 0.850 346 Q CB -0.133 28.594 28.738 -0.018 0.000 0.901 346 Q HN 0.486 nan 8.270 nan 0.000 0.429 347 A N 0.869 123.658 122.820 -0.052 0.000 1.929 347 A HA -0.165 4.155 4.320 0.000 0.000 0.216 347 A C 1.734 179.305 177.584 -0.022 0.000 1.176 347 A CA 0.791 52.795 52.037 -0.055 0.000 0.628 347 A CB -1.029 17.938 19.000 -0.057 0.000 0.816 347 A HN 0.736 nan 8.150 nan 0.000 0.444 348 W N 0.584 121.783 121.300 -0.169 0.000 2.358 348 W HA -0.236 4.424 4.660 0.000 0.000 0.303 348 W C 1.764 178.268 176.519 -0.024 0.000 1.208 348 W CA 1.815 59.072 57.345 -0.147 0.000 1.274 348 W CB -0.606 28.746 29.460 -0.179 0.000 1.138 348 W HN 0.630 nan 8.180 nan 0.000 0.515 349 H N 0.274 119.143 119.070 -0.336 0.000 2.457 349 H HA -0.204 4.352 4.556 0.000 0.000 0.297 349 H C 2.179 177.308 175.328 -0.332 0.000 1.092 349 H CA 1.216 57.005 56.048 -0.433 0.000 1.309 349 H CB -0.071 29.580 29.762 -0.184 0.000 1.382 349 H HN 0.098 nan 8.280 nan 0.000 0.535 350 L N 0.750 121.890 121.223 -0.138 0.000 2.056 350 L HA -0.120 4.221 4.340 0.000 0.000 0.207 350 L C 2.282 179.071 176.870 -0.135 0.000 1.078 350 L CA 1.320 56.047 54.840 -0.189 0.000 0.749 350 L CB -0.182 41.748 42.059 -0.216 0.000 0.901 350 L HN 0.301 nan 8.230 nan 0.000 0.433 351 V N -4.452 115.338 119.914 -0.206 0.000 3.621 351 V HA 0.357 4.477 4.120 0.000 0.000 0.285 351 V C 2.159 178.063 176.094 -0.317 0.000 1.346 351 V CA 0.583 62.749 62.300 -0.223 0.000 1.104 351 V CB -0.591 30.968 31.823 -0.440 0.000 0.913 351 V HN 0.228 nan 8.190 nan 0.000 0.432 352 A N 2.093 124.586 122.820 -0.547 0.000 1.917 352 A HA -0.268 4.053 4.320 0.000 0.000 0.219 352 A C 2.075 179.506 177.584 -0.255 0.000 1.182 352 A CA 2.482 54.035 52.037 -0.806 0.000 0.633 352 A CB -1.153 17.154 19.000 -1.155 0.000 0.819 352 A HN 1.043 nan 8.150 nan 0.000 0.448 353 H N -2.166 116.803 119.070 -0.169 0.000 2.421 353 H HA 0.269 4.825 4.556 0.000 0.000 0.298 353 H C 1.282 176.623 175.328 0.022 0.000 1.087 353 H CA 1.589 57.609 56.048 -0.046 0.000 1.330 353 H CB -0.275 29.472 29.762 -0.025 0.000 1.388 353 H HN 0.461 nan 8.280 nan 0.000 0.526 354 E N 1.215 120.998 120.200 -0.695 0.000 2.496 354 E HA 0.262 4.612 4.350 0.000 0.000 0.202 354 E C -0.113 176.448 176.600 -0.065 0.000 1.021 354 E CA 0.094 56.266 56.400 -0.380 0.000 1.015 354 E CB -0.926 28.494 29.700 -0.466 0.000 1.102 354 E HN 0.628 nan 8.360 nan 0.000 0.452 355 C N 2.716 122.019 119.300 0.005 0.000 2.527 355 C HA 0.644 5.104 4.460 0.000 0.000 0.396 355 C C -2.031 173.032 174.990 0.121 0.000 1.289 355 C CA -1.860 57.258 59.018 0.166 0.000 2.047 355 C CB 0.721 28.644 27.740 0.305 0.000 2.568 355 C HN 0.485 nan 8.230 nan 0.000 0.573 356 P HA 0.170 nan 4.420 nan 0.000 0.275 356 P C -0.724 176.583 177.300 0.012 0.000 1.227 356 P CA 0.012 63.108 63.100 -0.007 0.000 0.781 356 P CB 0.459 32.097 31.700 -0.103 0.000 0.906 357 N N 1.434 120.055 118.700 -0.132 0.000 2.454 357 N HA -0.045 4.695 4.740 0.000 0.000 0.254 357 N C 0.977 176.385 175.510 -0.170 0.000 1.228 357 N CA -0.011 52.855 53.050 -0.306 0.000 0.900 357 N CB -0.090 37.846 38.487 -0.919 0.000 1.089 357 N HN 0.531 nan 8.380 nan 0.000 0.449 358 Y N 0.179 120.491 120.300 0.021 0.000 2.529 358 Y HA 0.254 4.804 4.550 0.000 0.000 0.290 358 Y C -0.236 175.846 175.900 0.303 0.000 1.177 358 Y CA -0.657 57.569 58.100 0.212 0.000 1.305 358 Y CB -0.526 38.131 38.460 0.327 0.000 1.047 358 Y HN 0.319 nan 8.280 nan 0.000 0.522 359 F N -0.785 119.042 119.950 -0.205 0.000 2.565 359 F HA 0.774 5.301 4.527 0.000 0.000 0.313 359 F C -0.275 175.466 175.800 -0.100 0.000 1.091 359 F CA -2.088 55.805 58.000 -0.178 0.000 0.915 359 F CB 1.348 40.107 39.000 -0.401 0.000 1.208 359 F HN -0.323 nan 8.300 nan 0.000 0.453 360 R N 0.000 120.518 120.500 0.030 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 360 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535