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_F 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 56.103 56.100 0.004 0.000 0.921 38 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 39 P HA 0.336 nan 4.420 nan 0.000 0.267 39 P C -0.467 176.920 177.300 0.145 0.000 1.205 39 P CA 0.128 63.270 63.100 0.069 0.000 0.765 39 P CB 1.077 32.770 31.700 -0.012 0.000 0.828 40 A N 3.424 126.299 122.820 0.092 0.000 2.409 40 A HA 0.411 4.714 4.320 -0.028 0.000 0.246 40 A C 0.268 177.912 177.584 0.100 0.000 1.099 40 A CA 0.256 52.353 52.037 0.100 0.000 0.789 40 A CB -0.261 18.764 19.000 0.040 0.000 1.053 40 A HN 0.552 nan 8.150 nan 0.000 0.503 41 T N 0.586 115.196 114.554 0.092 0.000 2.841 41 T HA 0.534 4.868 4.350 -0.028 0.000 0.285 41 T C -0.695 174.046 174.700 0.068 0.000 0.991 41 T CA -0.313 61.796 62.100 0.015 0.000 0.966 41 T CB 1.174 69.892 68.868 -0.251 0.000 0.962 41 T HN 0.507 nan 8.240 nan 0.000 0.438 42 V N 3.684 123.618 119.914 0.033 0.000 2.628 42 V HA 0.510 4.613 4.120 -0.028 0.000 0.306 42 V C -0.388 175.655 176.094 -0.085 0.000 1.045 42 V CA -1.075 61.250 62.300 0.042 0.000 0.905 42 V CB 1.953 33.703 31.823 -0.121 0.000 0.997 42 V HN 0.713 nan 8.190 nan 0.000 0.436 43 L N 3.929 124.910 121.223 -0.403 0.000 2.278 43 L HA 0.643 4.966 4.340 -0.028 0.000 0.287 43 L C 0.825 177.510 176.870 -0.309 0.000 1.072 43 L CA 0.361 54.793 54.840 -0.679 0.000 0.819 43 L CB 0.579 41.798 42.059 -1.400 0.000 1.176 43 L HN 0.788 nan 8.230 nan 0.000 0.435 44 G N 4.491 113.172 108.800 -0.199 0.000 2.396 44 G HA2 0.426 4.369 3.960 -0.028 0.000 0.292 44 G HA3 0.426 4.369 3.960 -0.028 0.000 0.292 44 G C 0.418 175.227 174.900 -0.152 0.000 1.106 44 G CA 0.073 45.093 45.100 -0.132 0.000 1.055 44 G HN 1.018 nan 8.290 nan 0.000 0.424 45 A N 3.488 126.238 122.820 -0.118 0.000 2.532 45 A HA 0.276 4.579 4.320 -0.028 0.000 0.273 45 A C 1.607 179.110 177.584 -0.134 0.000 1.342 45 A CA -0.085 51.897 52.037 -0.093 0.000 0.929 45 A CB -0.155 18.831 19.000 -0.023 0.000 1.051 45 A HN 0.732 nan 8.150 nan 0.000 0.521 46 M N -1.081 118.322 119.600 -0.328 0.000 2.200 46 M HA -0.026 4.437 4.480 -0.028 0.000 0.265 46 M C 1.501 177.596 176.300 -0.342 0.000 1.066 46 M CA 1.643 56.551 55.300 -0.653 0.000 1.127 46 M CB 0.170 32.227 32.600 -0.904 0.000 1.379 46 M HN 0.348 nan 8.290 nan 0.000 0.420 47 E N 0.153 120.223 120.200 -0.217 0.000 2.502 47 E HA 0.122 4.455 4.350 -0.028 0.000 0.194 47 E C -0.201 176.353 176.600 -0.077 0.000 1.062 47 E CA 0.146 56.467 56.400 -0.130 0.000 0.867 47 E CB -0.079 29.560 29.700 -0.102 0.000 0.888 47 E HN 0.465 nan 8.360 nan 0.000 0.510 48 M N -0.357 119.201 119.600 -0.070 0.000 2.227 48 M HA 0.191 4.654 4.480 -0.028 0.000 0.349 48 M C 1.059 177.347 176.300 -0.020 0.000 1.443 48 M CA 0.819 56.098 55.300 -0.035 0.000 1.110 48 M CB 0.773 33.358 32.600 -0.026 0.000 1.773 48 M HN 0.290 nan 8.290 nan 0.000 0.463 49 G N 2.451 111.242 108.800 -0.014 0.000 2.258 49 G HA2 -0.267 3.676 3.960 -0.028 0.000 0.233 49 G HA3 -0.267 3.676 3.960 -0.028 0.000 0.233 49 G C 0.821 175.715 174.900 -0.009 0.000 1.006 49 G CA 0.563 45.657 45.100 -0.009 0.000 0.620 49 G HN 0.659 nan 8.290 nan 0.000 0.511 50 R N -0.032 120.459 120.500 -0.016 0.000 1.921 50 R HA 0.451 4.775 4.340 -0.028 0.000 0.190 50 R C 2.425 178.720 176.300 -0.008 0.000 1.595 50 R CA 0.613 56.706 56.100 -0.011 0.000 1.236 50 R CB -0.092 30.197 30.300 -0.018 0.000 1.010 50 R HN 0.193 nan 8.270 nan 0.000 0.482 51 R N -0.510 119.981 120.500 -0.015 0.000 2.161 51 R HA 0.220 4.543 4.340 -0.028 0.000 0.213 51 R C 0.036 176.334 176.300 -0.004 0.000 1.055 51 R CA 0.642 56.739 56.100 -0.005 0.000 0.996 51 R CB 0.267 30.564 30.300 -0.005 0.000 0.901 51 R HN 0.240 nan 8.270 nan 0.000 0.456 52 M N 1.875 121.469 119.600 -0.011 0.000 2.205 52 M HA 0.153 4.616 4.480 -0.028 0.000 0.344 52 M C -0.751 175.546 176.300 -0.005 0.000 1.085 52 M CA -1.061 54.236 55.300 -0.006 0.000 1.001 52 M CB 1.708 34.301 32.600 -0.011 0.000 1.626 52 M HN -0.001 nan 8.290 nan 0.000 0.442 53 D N 2.606 123.007 120.400 0.000 0.000 2.380 53 D HA 0.233 4.857 4.640 -0.028 0.000 0.254 53 D C 1.011 177.312 176.300 0.003 0.000 1.288 53 D CA -0.325 53.676 54.000 0.001 0.000 1.008 53 D CB 0.363 41.165 40.800 0.004 0.000 1.099 53 D HN 0.599 nan 8.370 nan 0.000 0.537 54 A N -0.097 122.726 122.820 0.004 0.000 1.865 54 A HA -0.086 4.217 4.320 -0.028 0.000 0.217 54 A C -0.284 177.305 177.584 0.010 0.000 1.191 54 A CA 1.903 53.944 52.037 0.006 0.000 0.623 54 A CB -1.922 17.082 19.000 0.007 0.000 0.826 54 A HN 0.571 nan 8.150 nan 0.000 0.444 55 P HA -0.135 nan 4.420 nan 0.000 0.214 55 P C 1.511 178.819 177.300 0.014 0.000 1.163 55 P CA 2.095 65.203 63.100 0.013 0.000 0.889 55 P CB -0.372 31.335 31.700 0.011 0.000 0.790 56 T N -1.003 113.558 114.554 0.012 0.000 2.788 56 T HA -0.110 4.223 4.350 -0.028 0.000 0.268 56 T C 1.971 176.678 174.700 0.013 0.000 1.044 56 T CA 1.734 63.842 62.100 0.013 0.000 1.139 56 T CB -0.855 68.019 68.868 0.010 0.000 0.867 56 T HN 0.102 nan 8.240 nan 0.000 0.454 57 S N 1.142 116.847 115.700 0.008 0.000 2.368 57 S HA 0.054 4.507 4.470 -0.028 0.000 0.224 57 S C 2.593 177.202 174.600 0.015 0.000 1.029 57 S CA 0.818 59.020 58.200 0.004 0.000 0.988 57 S CB -0.472 62.727 63.200 -0.002 0.000 0.838 57 S HN 0.592 nan 8.310 nan 0.000 0.462 58 A N 1.694 124.526 122.820 0.020 0.000 1.902 58 A HA 0.092 4.395 4.320 -0.028 0.000 0.217 58 A C 2.351 179.958 177.584 0.039 0.000 1.181 58 A CA 1.708 53.762 52.037 0.029 0.000 0.623 58 A CB -1.101 17.914 19.000 0.026 0.000 0.818 58 A HN 0.504 nan 8.150 nan 0.000 0.443 59 A N -0.638 122.203 122.820 0.034 0.000 1.883 59 A HA -0.037 4.266 4.320 -0.028 0.000 0.217 59 A C 2.252 179.869 177.584 0.054 0.000 1.186 59 A CA 1.861 53.922 52.037 0.040 0.000 0.624 59 A CB -0.986 18.033 19.000 0.032 0.000 0.822 59 A HN 0.393 nan 8.150 nan 0.000 0.444 60 V N -0.138 119.805 119.914 0.048 0.000 2.343 60 V HA -0.225 3.878 4.120 -0.028 0.000 0.247 60 V C 2.776 178.931 176.094 0.101 0.000 1.051 60 V CA 2.490 64.827 62.300 0.062 0.000 1.036 60 V CB -1.110 30.729 31.823 0.027 0.000 0.654 60 V HN 0.652 nan 8.190 nan 0.000 0.451 61 T N 0.013 114.615 114.554 0.080 0.000 2.746 61 T HA -0.204 4.129 4.350 -0.028 0.000 0.267 61 T C 2.330 177.138 174.700 0.180 0.000 1.039 61 T CA 2.045 64.220 62.100 0.125 0.000 1.142 61 T CB -0.467 68.448 68.868 0.078 0.000 0.866 61 T HN 0.641 nan 8.240 nan 0.000 0.444 62 R N 1.301 121.872 120.500 0.118 0.000 2.083 62 R HA 0.204 4.528 4.340 -0.028 0.000 0.237 62 R C 2.699 179.064 176.300 0.109 0.000 1.137 62 R CA 1.971 58.131 56.100 0.099 0.000 0.951 62 R CB -1.559 28.780 30.300 0.065 0.000 0.851 62 R HN 0.540 nan 8.270 nan 0.000 0.434 63 A N -0.041 122.851 122.820 0.120 0.000 1.877 63 A HA 0.007 4.310 4.320 -0.028 0.000 0.216 63 A C 2.264 179.945 177.584 0.161 0.000 1.186 63 A CA 1.573 53.680 52.037 0.117 0.000 0.620 63 A CB -0.639 18.428 19.000 0.112 0.000 0.822 63 A HN 0.704 nan 8.150 nan 0.000 0.443 64 F N 0.674 120.665 119.950 0.068 0.000 2.095 64 F HA -0.158 4.352 4.527 -0.029 0.000 0.298 64 F C 1.877 177.756 175.800 0.131 0.000 1.104 64 F CA 1.916 59.981 58.000 0.107 0.000 1.232 64 F CB -0.263 38.783 39.000 0.076 0.000 0.987 64 F HN 0.139 nan 8.300 nan 0.000 0.475 65 L N 0.237 121.525 121.223 0.109 0.000 2.156 65 L HA -0.076 4.247 4.340 -0.028 0.000 0.208 65 L C 2.726 179.549 176.870 -0.077 0.000 1.095 65 L CA 1.333 56.158 54.840 -0.024 0.000 0.770 65 L CB -1.546 40.575 42.059 0.103 0.000 0.914 65 L HN 0.300 nan 8.230 nan 0.000 0.439 66 E N 0.361 120.546 120.200 -0.025 0.000 2.515 66 E HA -0.127 4.207 4.350 -0.028 0.000 0.201 66 E C 1.909 178.460 176.600 -0.082 0.000 1.071 66 E CA 0.563 56.940 56.400 -0.038 0.000 0.880 66 E CB -0.441 29.258 29.700 -0.001 0.000 0.828 66 E HN 0.305 nan 8.360 nan 0.000 0.540 67 R N -1.150 119.269 120.500 -0.136 0.000 2.359 67 R HA 0.239 4.562 4.340 -0.028 0.000 0.231 67 R C 1.529 177.568 176.300 -0.435 0.000 0.913 67 R CA 0.481 56.450 56.100 -0.220 0.000 1.075 67 R CB 0.174 30.395 30.300 -0.132 0.000 1.087 67 R HN 0.596 nan 8.270 nan 0.000 0.515 68 G N 1.105 109.694 108.800 -0.351 0.000 2.179 68 G HA2 -0.255 3.688 3.960 -0.028 0.000 0.260 68 G HA3 -0.255 3.688 3.960 -0.028 0.000 0.260 68 G C 0.219 174.870 174.900 -0.414 0.000 0.977 68 G CA 0.123 45.019 45.100 -0.340 0.000 0.641 68 G HN 0.396 nan 8.290 nan 0.000 0.533 69 H N -0.504 118.327 119.070 -0.398 0.000 2.603 69 H HA 0.528 5.067 4.556 -0.028 0.000 0.370 69 H C 1.163 176.293 175.328 -0.329 0.000 1.225 69 H CA 0.938 56.687 56.048 -0.499 0.000 1.410 69 H CB 1.509 30.618 29.762 -1.088 0.000 1.495 69 H HN 0.175 nan 8.280 nan 0.000 0.602 70 T N -0.687 113.921 114.554 0.090 0.000 3.105 70 T HA 0.026 4.359 4.350 -0.028 0.000 0.257 70 T C 0.230 175.111 174.700 0.301 0.000 0.949 70 T CA -0.042 62.162 62.100 0.173 0.000 0.959 70 T CB 0.475 69.408 68.868 0.109 0.000 1.205 70 T HN 0.601 nan 8.240 nan 0.000 0.496 71 E N 0.721 121.140 120.200 0.365 0.000 2.207 71 E HA 0.619 4.952 4.350 -0.028 0.000 0.270 71 E C -1.320 175.402 176.600 0.203 0.000 0.927 71 E CA -0.679 55.876 56.400 0.259 0.000 0.799 71 E CB 1.301 31.122 29.700 0.202 0.000 1.172 71 E HN 0.380 nan 8.360 nan 0.000 0.404 72 I N 2.670 123.307 120.570 0.112 0.000 2.545 72 I HA 0.254 4.407 4.170 -0.028 0.000 0.292 72 I C -0.989 175.160 176.117 0.054 0.000 1.040 72 I CA -0.877 60.420 61.300 -0.005 0.000 1.068 72 I CB 2.091 40.079 38.000 -0.019 0.000 1.251 72 I HN 0.543 nan 8.210 nan 0.000 0.424 73 D N 3.910 124.324 120.400 0.024 0.000 2.349 73 D HA 0.479 5.102 4.640 -0.028 0.000 0.232 73 D C -0.530 175.830 176.300 0.101 0.000 1.071 73 D CA 0.032 54.083 54.000 0.085 0.000 0.832 73 D CB 1.483 42.324 40.800 0.069 0.000 1.086 73 D HN 0.518 nan 8.370 nan 0.000 0.504 74 T N 1.748 116.383 114.554 0.135 0.000 2.645 74 T HA 0.890 5.223 4.350 -0.028 0.000 0.273 74 T C -1.671 173.038 174.700 0.014 0.000 0.960 74 T CA -0.325 61.898 62.100 0.205 0.000 1.051 74 T CB 1.132 70.088 68.868 0.147 0.000 1.366 74 T HN 0.537 nan 8.240 nan 0.000 0.536 75 A N -0.005 122.713 122.820 -0.170 0.000 2.605 75 A HA 0.585 4.888 4.320 -0.028 0.000 0.294 75 A C -0.017 177.456 177.584 -0.186 0.000 1.062 75 A CA -0.545 51.239 52.037 -0.421 0.000 0.682 75 A CB 0.340 18.591 19.000 -1.248 0.000 1.278 75 A HN 0.860 nan 8.150 nan 0.000 0.410 76 F N 1.794 121.661 119.950 -0.138 0.000 2.192 76 F HA -0.135 4.376 4.527 -0.027 0.000 0.301 76 F C 1.567 177.335 175.800 -0.052 0.000 1.079 76 F CA 2.968 60.945 58.000 -0.039 0.000 1.303 76 F CB 0.231 39.246 39.000 0.026 0.000 1.024 76 F HN 0.328 nan 8.300 nan 0.000 0.494 77 V N -0.425 119.403 119.914 -0.145 0.000 3.354 77 V HA 0.017 4.120 4.120 -0.028 0.000 0.258 77 V C 0.270 176.322 176.094 -0.070 0.000 1.159 77 V CA -0.030 62.174 62.300 -0.160 0.000 1.125 77 V CB -0.630 31.226 31.823 0.054 0.000 0.774 77 V HN 0.169 nan 8.190 nan 0.000 0.464 78 Y N 1.556 121.817 120.300 -0.066 0.000 2.620 78 Y HA 0.108 4.642 4.550 -0.027 0.000 0.330 78 Y C 1.465 177.314 175.900 -0.086 0.000 1.186 78 Y CA 0.281 58.340 58.100 -0.069 0.000 1.467 78 Y CB 0.380 38.808 38.460 -0.053 0.000 1.262 78 Y HN 0.461 nan 8.280 nan 0.000 0.550 79 S N 0.944 116.704 115.700 0.101 0.000 3.378 79 S HA -0.309 4.144 4.470 -0.028 0.000 0.365 79 S C 0.403 174.987 174.600 -0.026 0.000 0.951 79 S CA 0.655 58.871 58.200 0.026 0.000 1.274 79 S CB -2.334 60.874 63.200 0.012 0.000 0.915 79 S HN 1.363 nan 8.310 nan 0.000 0.513 80 E N -0.786 119.374 120.200 -0.067 0.000 2.604 80 E HA -0.003 4.330 4.350 -0.028 0.000 0.255 80 E C 1.544 178.035 176.600 -0.181 0.000 1.164 80 E CA 1.793 58.108 56.400 -0.141 0.000 0.737 80 E CB -2.530 27.107 29.700 -0.105 0.000 1.317 80 E HN 2.815 nan 8.360 nan 0.000 0.417 81 G N -3.977 104.713 108.800 -0.184 0.000 2.175 81 G HA2 0.024 3.967 3.960 -0.028 0.000 0.244 81 G HA3 0.024 3.967 3.960 -0.028 0.000 0.244 81 G C 1.331 176.186 174.900 -0.075 0.000 0.982 81 G CA 1.489 46.482 45.100 -0.179 0.000 0.641 81 G HN 2.098 nan 8.290 nan 0.000 0.527 82 Q N 0.170 119.942 119.800 -0.046 0.000 2.230 82 Q HA 0.286 4.609 4.340 -0.028 0.000 0.202 82 Q C 2.718 178.717 176.000 -0.001 0.000 0.963 82 Q CA 2.397 58.188 55.803 -0.021 0.000 0.866 82 Q CB -0.614 28.114 28.738 -0.018 0.000 0.931 82 Q HN 1.400 nan 8.270 nan 0.000 0.452 83 S N 0.295 116.005 115.700 0.017 0.000 2.344 83 S HA -0.224 4.230 4.470 -0.028 0.000 0.217 83 S C 1.965 176.588 174.600 0.039 0.000 1.033 83 S CA 1.643 59.867 58.200 0.040 0.000 1.017 83 S CB -0.274 62.987 63.200 0.102 0.000 0.941 83 S HN 0.767 nan 8.310 nan 0.000 0.430 84 E N -0.193 120.031 120.200 0.040 0.000 2.130 84 E HA -0.124 4.209 4.350 -0.028 0.000 0.196 84 E C 2.145 178.764 176.600 0.031 0.000 0.998 84 E CA 1.730 58.155 56.400 0.042 0.000 0.806 84 E CB -0.338 29.389 29.700 0.044 0.000 0.738 84 E HN 0.598 nan 8.360 nan 0.000 0.459 85 T N 1.081 115.645 114.554 0.017 0.000 2.857 85 T HA -0.071 4.262 4.350 -0.028 0.000 0.266 85 T C 1.971 176.680 174.700 0.016 0.000 1.048 85 T CA 0.628 62.737 62.100 0.015 0.000 1.139 85 T CB -0.095 68.775 68.868 0.003 0.000 0.874 85 T HN 0.104 nan 8.240 nan 0.000 0.455 86 I N 0.896 121.475 120.570 0.015 0.000 2.113 86 I HA -0.157 3.996 4.170 -0.028 0.000 0.238 86 I C 2.311 178.441 176.117 0.021 0.000 1.070 86 I CA 1.367 62.676 61.300 0.015 0.000 1.332 86 I CB -0.391 37.616 38.000 0.011 0.000 1.044 86 I HN 0.187 nan 8.210 nan 0.000 0.402 87 L N 0.337 121.575 121.223 0.025 0.000 2.042 87 L HA -0.176 4.147 4.340 -0.028 0.000 0.210 87 L C 2.621 179.511 176.870 0.035 0.000 1.076 87 L CA 1.588 56.447 54.840 0.031 0.000 0.749 87 L CB -1.219 40.862 42.059 0.036 0.000 0.893 87 L HN 0.357 nan 8.230 nan 0.000 0.432 88 G N -0.543 108.277 108.800 0.034 0.000 2.470 88 G HA2 -0.155 3.788 3.960 -0.028 0.000 0.220 88 G HA3 -0.155 3.788 3.960 -0.028 0.000 0.220 88 G C 1.318 176.235 174.900 0.028 0.000 1.121 88 G CA 0.682 45.802 45.100 0.033 0.000 0.766 88 G HN 0.507 nan 8.290 nan 0.000 0.553 89 G N -0.119 108.696 108.800 0.025 0.000 3.434 89 G HA2 0.344 4.287 3.960 -0.028 0.000 0.258 89 G HA3 0.344 4.287 3.960 -0.028 0.000 0.258 89 G C 1.000 175.914 174.900 0.023 0.000 1.128 89 G CA -0.374 44.739 45.100 0.022 0.000 0.792 89 G HN 0.373 nan 8.290 nan 0.000 0.539 90 L N 0.424 121.663 121.223 0.028 0.000 2.628 90 L HA 0.246 4.570 4.340 -0.028 0.000 0.229 90 L C 1.778 178.667 176.870 0.031 0.000 1.137 90 L CA 0.182 55.040 54.840 0.030 0.000 0.909 90 L CB 0.158 42.238 42.059 0.036 0.000 1.137 90 L HN 0.273 nan 8.230 nan 0.000 0.470 91 G N 1.021 109.838 108.800 0.028 0.000 2.341 91 G HA2 -0.291 3.652 3.960 -0.028 0.000 0.292 91 G HA3 -0.291 3.652 3.960 -0.028 0.000 0.292 91 G C 0.619 175.537 174.900 0.031 0.000 1.021 91 G CA 0.230 45.346 45.100 0.027 0.000 0.905 91 G HN 0.414 nan 8.290 nan 0.000 0.508 92 L N -0.876 120.369 121.223 0.037 0.000 2.612 92 L HA 0.293 4.616 4.340 -0.028 0.000 0.230 92 L C 2.211 179.105 176.870 0.039 0.000 1.140 92 L CA 0.384 55.250 54.840 0.043 0.000 0.896 92 L CB -0.414 41.677 42.059 0.054 0.000 1.065 92 L HN 0.760 nan 8.230 nan 0.000 0.447 93 R N 0.719 121.238 120.500 0.032 0.000 3.301 93 R HA -0.198 4.125 4.340 -0.028 0.000 0.249 93 R C 0.143 176.462 176.300 0.032 0.000 0.964 93 R CA 1.047 57.164 56.100 0.028 0.000 0.653 93 R CB -3.364 26.950 30.300 0.024 0.000 1.043 93 R HN 0.380 nan 8.270 nan 0.000 0.454 94 L N -0.299 120.946 121.223 0.037 0.000 2.499 94 L HA 0.366 4.689 4.340 -0.028 0.000 0.281 94 L C 2.144 179.037 176.870 0.038 0.000 1.234 94 L CA 1.357 56.224 54.840 0.044 0.000 0.839 94 L CB 0.599 42.688 42.059 0.050 0.000 1.104 94 L HN 1.028 nan 8.230 nan 0.000 0.500 95 G N 1.695 110.521 108.800 0.043 0.000 2.189 95 G HA2 -0.239 3.704 3.960 -0.028 0.000 0.267 95 G HA3 -0.239 3.704 3.960 -0.028 0.000 0.267 95 G C 0.569 175.482 174.900 0.023 0.000 0.975 95 G CA 0.148 45.268 45.100 0.034 0.000 0.644 95 G HN 1.046 nan 8.290 nan 0.000 0.537 96 G N -0.569 108.245 108.800 0.023 0.000 2.562 96 G HA2 0.559 4.502 3.960 -0.028 0.000 0.275 96 G HA3 0.559 4.502 3.960 -0.028 0.000 0.275 96 G C 1.119 176.030 174.900 0.017 0.000 1.196 96 G CA 0.884 45.993 45.100 0.016 0.000 0.908 96 G HN 0.744 nan 8.290 nan 0.000 0.524 97 S N -0.609 115.098 115.700 0.012 0.000 2.362 97 S HA 0.049 4.503 4.470 -0.028 0.000 0.221 97 S C 1.579 176.189 174.600 0.016 0.000 1.032 97 S CA 0.995 59.202 58.200 0.012 0.000 0.973 97 S CB -0.411 62.792 63.200 0.006 0.000 0.849 97 S HN 0.897 nan 8.310 nan 0.000 0.465 98 D N 0.904 121.312 120.400 0.014 0.000 2.662 98 D HA 0.443 5.066 4.640 -0.028 0.000 0.228 98 D C -0.327 175.986 176.300 0.021 0.000 1.093 98 D CA 0.001 54.010 54.000 0.015 0.000 1.075 98 D CB -0.891 39.916 40.800 0.012 0.000 1.122 98 D HN 0.465 nan 8.370 nan 0.000 0.475 99 C N 0.354 119.670 119.300 0.026 0.000 2.817 99 C HA 0.732 5.175 4.460 -0.028 0.000 0.385 99 C C 1.444 176.459 174.990 0.040 0.000 1.050 99 C CA 0.287 59.326 59.018 0.034 0.000 1.245 99 C CB 0.563 28.326 27.740 0.038 0.000 1.706 99 C HN 0.720 nan 8.230 nan 0.000 0.488 100 R N 2.921 123.447 120.500 0.043 0.000 2.127 100 R HA 0.348 4.671 4.340 -0.028 0.000 0.217 100 R C 0.638 176.978 176.300 0.067 0.000 1.074 100 R CA 1.669 57.797 56.100 0.046 0.000 0.991 100 R CB -0.642 29.680 30.300 0.036 0.000 0.895 100 R HN 0.761 nan 8.270 nan 0.000 0.450 101 V N 2.161 122.123 119.914 0.080 0.000 2.583 101 V HA 0.238 4.341 4.120 -0.028 0.000 0.287 101 V C -0.127 176.031 176.094 0.107 0.000 1.051 101 V CA -0.585 61.781 62.300 0.110 0.000 1.010 101 V CB 1.609 33.503 31.823 0.118 0.000 0.988 101 V HN 0.405 nan 8.190 nan 0.000 0.478 102 K N 4.291 124.767 120.400 0.128 0.000 2.138 102 K HA 0.629 4.932 4.320 -0.028 0.000 0.263 102 K C -0.636 176.042 176.600 0.130 0.000 0.965 102 K CA -0.603 55.758 56.287 0.124 0.000 0.868 102 K CB 2.052 34.633 32.500 0.135 0.000 1.083 102 K HN 0.549 nan 8.250 nan 0.000 0.443 103 I N 1.836 122.477 120.570 0.117 0.000 2.509 103 I HA 0.436 4.589 4.170 -0.028 0.000 0.293 103 I C -1.377 174.818 176.117 0.130 0.000 1.020 103 I CA -0.805 60.564 61.300 0.116 0.000 1.088 103 I CB 1.863 39.922 38.000 0.097 0.000 1.267 103 I HN 0.609 nan 8.210 nan 0.000 0.430 104 D N 4.775 125.264 120.400 0.149 0.000 2.505 104 D HA 0.596 5.219 4.640 -0.028 0.000 0.249 104 D C -0.535 175.874 176.300 0.182 0.000 1.082 104 D CA -0.165 53.946 54.000 0.185 0.000 0.839 104 D CB 2.054 43.033 40.800 0.298 0.000 1.317 104 D HN 0.486 nan 8.370 nan 0.000 0.497 105 T N 0.533 115.203 114.554 0.194 0.000 2.838 105 T HA 0.711 5.044 4.350 -0.028 0.000 0.292 105 T C -1.489 173.299 174.700 0.146 0.000 1.113 105 T CA -0.688 61.509 62.100 0.162 0.000 1.008 105 T CB 1.215 70.192 68.868 0.182 0.000 1.259 105 T HN 0.282 nan 8.240 nan 0.000 0.520 106 K N 0.387 120.810 120.400 0.039 0.000 2.512 106 K HA 0.794 5.097 4.320 -0.028 0.000 0.263 106 K C -1.529 175.072 176.600 0.002 0.000 0.966 106 K CA -1.178 55.032 56.287 -0.128 0.000 0.851 106 K CB 2.258 34.556 32.500 -0.337 0.000 1.395 106 K HN 0.621 nan 8.250 nan 0.000 0.440 107 A N 2.389 125.128 122.820 -0.136 0.000 2.331 107 A HA 0.709 5.012 4.320 -0.028 0.000 0.320 107 A C -0.309 177.262 177.584 -0.023 0.000 1.138 107 A CA -0.894 51.119 52.037 -0.040 0.000 0.790 107 A CB 0.355 19.351 19.000 -0.007 0.000 1.206 107 A HN 0.771 nan 8.150 nan 0.000 0.470 108 I N 0.298 120.873 120.570 0.009 0.000 2.750 108 I HA 0.708 4.861 4.170 -0.028 0.000 0.308 108 I C -2.373 173.703 176.117 -0.068 0.000 1.016 108 I CA -2.769 58.501 61.300 -0.049 0.000 1.098 108 I CB 2.679 40.605 38.000 -0.123 0.000 1.279 108 I HN 0.329 nan 8.210 nan 0.000 0.454 109 P HA 0.363 nan 4.420 nan 0.000 0.257 109 P C -0.436 176.743 177.300 -0.201 0.000 1.737 109 P CA 0.003 63.026 63.100 -0.128 0.000 1.130 109 P CB 0.327 31.943 31.700 -0.139 0.000 1.572 110 L N -0.514 120.523 121.223 -0.309 0.000 2.365 110 L HA 0.463 4.786 4.340 -0.028 0.000 0.267 110 L C 0.914 177.463 176.870 -0.534 0.000 1.033 110 L CA -0.794 53.641 54.840 -0.675 0.000 0.802 110 L CB 0.124 41.376 42.059 -1.345 0.000 1.267 110 L HN 0.022 nan 8.230 nan 0.000 0.457 111 F N -0.718 119.247 119.950 0.025 0.000 2.183 111 F HA -0.299 4.210 4.527 -0.029 0.000 0.318 111 F C 1.618 177.427 175.800 0.016 0.000 0.130 111 F CA 0.716 58.733 58.000 0.029 0.000 0.912 111 F CB -1.637 37.395 39.000 0.054 0.000 4.135 111 F HN 0.608 nan 8.300 nan 0.000 0.137 112 G N 0.725 109.662 108.800 0.229 0.000 2.501 112 G HA2 -0.116 3.828 3.960 -0.028 0.000 0.220 112 G HA3 -0.116 3.828 3.960 -0.028 0.000 0.220 112 G C 0.346 175.285 174.900 0.064 0.000 1.114 112 G CA 0.980 46.141 45.100 0.102 0.000 0.757 112 G HN 0.499 nan 8.290 nan 0.000 0.559 113 N N 0.350 119.106 118.700 0.092 0.000 2.515 113 N HA 0.382 5.105 4.740 -0.028 0.000 0.279 113 N C -0.007 175.500 175.510 -0.004 0.000 1.164 113 N CA 0.206 53.282 53.050 0.045 0.000 0.982 113 N CB 1.647 40.182 38.487 0.080 0.000 1.170 113 N HN 0.305 nan 8.380 nan 0.000 0.474 114 S N -0.430 115.264 115.700 -0.010 0.000 2.740 114 S HA 0.502 4.955 4.470 -0.028 0.000 0.300 114 S C 0.294 174.880 174.600 -0.023 0.000 1.147 114 S CA -0.839 57.347 58.200 -0.023 0.000 0.871 114 S CB 0.953 64.149 63.200 -0.007 0.000 1.173 114 S HN 0.426 nan 8.310 nan 0.000 0.510 115 L N 0.247 121.455 121.223 -0.026 0.000 2.741 115 L HA 0.326 4.649 4.340 -0.028 0.000 0.237 115 L C 0.422 177.290 176.870 -0.003 0.000 1.178 115 L CA -0.187 54.644 54.840 -0.016 0.000 0.973 115 L CB -0.323 41.722 42.059 -0.023 0.000 1.255 115 L HN 0.543 nan 8.230 nan 0.000 0.498 116 K N 0.831 121.233 120.400 0.004 0.000 2.276 116 K HA 0.069 4.372 4.320 -0.028 0.000 0.259 116 K C -1.406 175.201 176.600 0.012 0.000 1.001 116 K CA -1.427 54.866 56.287 0.009 0.000 0.927 116 K CB 0.540 33.051 32.500 0.018 0.000 0.969 116 K HN -0.237 nan 8.250 nan 0.000 0.490 117 P HA -0.217 nan 4.420 nan 0.000 0.216 117 P C 0.331 177.627 177.300 -0.007 0.000 1.157 117 P CA 1.455 64.547 63.100 -0.014 0.000 0.880 117 P CB 0.205 31.889 31.700 -0.027 0.000 0.791 118 D N -1.359 119.053 120.400 0.020 0.000 2.084 118 D HA -0.131 4.492 4.640 -0.028 0.000 0.194 118 D C 2.190 178.584 176.300 0.157 0.000 0.990 118 D CA 1.436 55.464 54.000 0.046 0.000 0.826 118 D CB -1.072 39.798 40.800 0.117 0.000 0.971 118 D HN 0.033 nan 8.370 nan 0.000 0.453 119 S N -0.383 115.427 115.700 0.183 0.000 2.370 119 S HA -0.115 4.339 4.470 -0.028 0.000 0.226 119 S C 2.061 176.719 174.600 0.096 0.000 1.033 119 S CA 0.638 58.952 58.200 0.191 0.000 1.011 119 S CB -0.451 62.792 63.200 0.072 0.000 0.852 119 S HN 0.231 nan 8.310 nan 0.000 0.457 120 L N 1.100 122.351 121.223 0.047 0.000 2.013 120 L HA -0.175 4.149 4.340 -0.028 0.000 0.212 120 L C 2.847 179.723 176.870 0.011 0.000 1.073 120 L CA 2.016 56.882 54.840 0.044 0.000 0.753 120 L CB -0.383 41.710 42.059 0.056 0.000 0.890 120 L HN 0.371 nan 8.230 nan 0.000 0.432 121 R N -0.776 119.696 120.500 -0.047 0.000 2.070 121 R HA -0.219 4.104 4.340 -0.028 0.000 0.233 121 R C 2.350 178.574 176.300 -0.127 0.000 1.137 121 R CA 2.020 58.037 56.100 -0.137 0.000 0.945 121 R CB -0.558 29.601 30.300 -0.236 0.000 0.845 121 R HN 0.230 nan 8.270 nan 0.000 0.430 122 F N 1.266 121.168 119.950 -0.080 0.000 2.087 122 F HA -0.320 4.194 4.527 -0.021 0.000 0.299 122 F C 2.729 178.448 175.800 -0.134 0.000 1.100 122 F CA 1.899 59.852 58.000 -0.078 0.000 1.226 122 F CB -0.171 38.789 39.000 -0.067 0.000 0.983 122 F HN 0.232 nan 8.300 nan 0.000 0.479 123 Q N -0.630 119.122 119.800 -0.081 0.000 2.079 123 Q HA -0.195 4.128 4.340 -0.028 0.000 0.200 123 Q C 2.195 178.122 176.000 -0.122 0.000 0.974 123 Q CA 1.336 56.862 55.803 -0.462 0.000 0.840 123 Q CB -0.433 27.899 28.738 -0.676 0.000 0.898 123 Q HN 0.362 nan 8.270 nan 0.000 0.430 124 L N 1.379 122.565 121.223 -0.062 0.000 2.027 124 L HA -0.140 4.183 4.340 -0.028 0.000 0.206 124 L C 1.896 178.741 176.870 -0.041 0.000 1.074 124 L CA 1.825 56.610 54.840 -0.092 0.000 0.745 124 L CB -0.435 41.398 42.059 -0.377 0.000 0.898 124 L HN 0.135 nan 8.230 nan 0.000 0.433 125 E N -1.142 119.030 120.200 -0.046 0.000 2.118 125 E HA -0.213 4.121 4.350 -0.028 0.000 0.195 125 E C 1.898 178.531 176.600 0.054 0.000 0.992 125 E CA 1.758 58.147 56.400 -0.019 0.000 0.804 125 E CB -0.165 29.505 29.700 -0.051 0.000 0.741 125 E HN 0.555 nan 8.360 nan 0.000 0.458 126 T N 0.411 115.039 114.554 0.124 0.000 2.812 126 T HA -0.085 4.248 4.350 -0.028 0.000 0.264 126 T C 2.140 176.952 174.700 0.187 0.000 1.042 126 T CA 1.104 63.321 62.100 0.195 0.000 1.140 126 T CB -0.109 68.968 68.868 0.349 0.000 0.870 126 T HN 0.050 nan 8.240 nan 0.000 0.445 127 S N 1.595 117.428 115.700 0.221 0.000 2.374 127 S HA -0.046 4.407 4.470 -0.028 0.000 0.227 127 S C 2.021 176.684 174.600 0.105 0.000 1.037 127 S CA 1.015 59.326 58.200 0.185 0.000 1.024 127 S CB -0.544 62.776 63.200 0.202 0.000 0.861 127 S HN 0.355 nan 8.310 nan 0.000 0.456 128 L N 1.417 122.681 121.223 0.069 0.000 1.994 128 L HA -0.173 4.150 4.340 -0.028 0.000 0.208 128 L C 3.072 179.967 176.870 0.042 0.000 1.071 128 L CA 1.802 56.666 54.840 0.040 0.000 0.745 128 L CB -0.946 41.118 42.059 0.008 0.000 0.892 128 L HN 0.395 nan 8.230 nan 0.000 0.431 129 K N 0.497 120.925 120.400 0.047 0.000 2.152 129 K HA -0.190 4.113 4.320 -0.028 0.000 0.206 129 K C 2.099 178.726 176.600 0.045 0.000 1.048 129 K CA 1.653 57.966 56.287 0.043 0.000 0.933 129 K CB -0.765 31.765 32.500 0.050 0.000 0.721 129 K HN 0.383 nan 8.250 nan 0.000 0.447 130 R N -0.499 120.035 120.500 0.056 0.000 2.062 130 R HA 0.172 4.495 4.340 -0.028 0.000 0.229 130 R C 2.405 178.730 176.300 0.042 0.000 1.128 130 R CA 1.258 57.386 56.100 0.047 0.000 0.960 130 R CB -0.364 29.966 30.300 0.051 0.000 0.855 130 R HN 0.355 nan 8.270 nan 0.000 0.432 131 L N 1.229 122.482 121.223 0.050 0.000 2.551 131 L HA -0.053 4.270 4.340 -0.028 0.000 0.228 131 L C 0.294 177.187 176.870 0.038 0.000 1.153 131 L CA 0.493 55.361 54.840 0.047 0.000 0.851 131 L CB -0.334 41.760 42.059 0.057 0.000 0.959 131 L HN 0.289 nan 8.230 nan 0.000 0.451 132 Q N -0.195 119.625 119.800 0.033 0.000 2.451 132 Q HA -0.236 4.087 4.340 -0.028 0.000 0.305 132 Q C -0.367 175.647 176.000 0.024 0.000 1.345 132 Q CA 0.714 56.532 55.803 0.026 0.000 0.854 132 Q CB -1.835 26.917 28.738 0.024 0.000 1.162 132 Q HN 0.707 nan 8.270 nan 0.000 0.440 133 C N -3.699 115.615 119.300 0.024 0.000 3.090 133 C HA 0.717 5.160 4.460 -0.028 0.000 0.305 133 C C -1.667 173.329 174.990 0.010 0.000 1.292 133 C CA -1.271 57.759 59.018 0.020 0.000 1.482 133 C CB 1.814 29.573 27.740 0.030 0.000 1.897 133 C HN 0.194 nan 8.230 nan 0.000 0.469 134 P HA 0.092 nan 4.420 nan 0.000 0.226 134 P C -0.021 177.268 177.300 -0.020 0.000 1.161 134 P CA 0.988 64.079 63.100 -0.015 0.000 0.804 134 P CB 0.236 31.923 31.700 -0.020 0.000 0.829 135 R N -0.741 119.758 120.500 -0.002 0.000 2.663 135 R HA 0.530 4.853 4.340 -0.028 0.000 0.267 135 R C -1.141 175.187 176.300 0.047 0.000 1.038 135 R CA -0.957 55.148 56.100 0.010 0.000 0.886 135 R CB 1.400 31.695 30.300 -0.010 0.000 1.249 135 R HN -0.179 nan 8.270 nan 0.000 0.463 136 V N -0.726 119.237 119.914 0.082 0.000 2.834 136 V HA 0.393 4.496 4.120 -0.028 0.000 0.313 136 V C 0.169 176.348 176.094 0.143 0.000 1.060 136 V CA -0.500 61.866 62.300 0.111 0.000 0.989 136 V CB 1.848 33.745 31.823 0.124 0.000 1.041 136 V HN 0.912 nan 8.190 nan 0.000 0.459 137 D N 0.690 121.165 120.400 0.124 0.000 2.249 137 D HA 0.155 4.778 4.640 -0.028 0.000 0.205 137 D C 0.001 176.371 176.300 0.117 0.000 0.962 137 D CA 1.130 55.202 54.000 0.120 0.000 0.860 137 D CB 0.891 41.755 40.800 0.106 0.000 0.955 137 D HN 0.395 nan 8.370 nan 0.000 0.505 138 L N 0.061 121.333 121.223 0.082 0.000 2.464 138 L HA 0.416 4.739 4.340 -0.028 0.000 0.266 138 L C -2.016 174.807 176.870 -0.079 0.000 0.965 138 L CA -0.890 53.915 54.840 -0.058 0.000 0.833 138 L CB 2.329 44.285 42.059 -0.172 0.000 1.296 138 L HN -0.253 nan 8.230 nan 0.000 0.405 139 F N 5.001 124.670 119.950 -0.468 0.000 2.500 139 F HA 0.573 5.086 4.527 -0.023 0.000 0.349 139 F C -1.514 173.953 175.800 -0.554 0.000 1.127 139 F CA -0.618 57.066 58.000 -0.526 0.000 0.998 139 F CB 0.807 39.263 39.000 -0.906 0.000 1.237 139 F HN 0.416 nan 8.300 nan 0.000 0.439 140 Y N 5.092 124.938 120.300 -0.757 0.000 2.320 140 Y HA 0.475 5.009 4.550 -0.027 0.000 0.324 140 Y C 0.048 175.429 175.900 -0.866 0.000 1.190 140 Y CA -0.796 56.889 58.100 -0.691 0.000 1.215 140 Y CB 1.153 39.315 38.460 -0.496 0.000 1.221 140 Y HN 0.343 nan 8.280 nan 0.000 0.486 141 L N 3.386 124.368 121.223 -0.402 0.000 2.295 141 L HA 0.155 4.478 4.340 -0.028 0.000 0.288 141 L C 1.186 178.036 176.870 -0.033 0.000 1.079 141 L CA -0.057 54.645 54.840 -0.230 0.000 0.830 141 L CB 0.238 42.224 42.059 -0.123 0.000 1.200 141 L HN 0.876 nan 8.230 nan 0.000 0.438 142 H N 3.747 122.714 119.070 -0.171 0.000 2.352 142 H HA 0.011 4.550 4.556 -0.029 0.000 0.299 142 H C 0.276 175.513 175.328 -0.152 0.000 1.097 142 H CA 1.333 57.265 56.048 -0.194 0.000 1.311 142 H CB 0.371 30.010 29.762 -0.206 0.000 1.377 142 H HN 0.496 nan 8.280 nan 0.000 0.504 143 M N -1.262 118.352 119.600 0.023 0.000 2.603 143 M HA 0.286 4.749 4.480 -0.028 0.000 0.275 143 M C -2.632 173.417 176.300 -0.419 0.000 1.226 143 M CA -2.057 53.126 55.300 -0.195 0.000 0.870 143 M CB 2.836 35.301 32.600 -0.225 0.000 1.716 143 M HN -0.206 nan 8.290 nan 0.000 0.482 144 P HA 0.047 nan 4.420 nan 0.000 0.268 144 P C -1.180 175.739 177.300 -0.635 0.000 1.204 144 P CA 0.180 62.681 63.100 -0.998 0.000 0.768 144 P CB 0.350 31.326 31.700 -1.208 0.000 0.842 145 D N 1.762 121.919 120.400 -0.405 0.000 2.493 145 D HA 0.050 4.673 4.640 -0.028 0.000 0.235 145 D C 0.707 176.888 176.300 -0.198 0.000 1.117 145 D CA -0.294 53.555 54.000 -0.252 0.000 0.930 145 D CB -0.214 40.516 40.800 -0.115 0.000 1.010 145 D HN 0.328 nan 8.370 nan 0.000 0.514 146 H N 0.943 119.974 119.070 -0.065 0.000 2.560 146 H HA -0.060 4.479 4.556 -0.028 0.000 0.283 146 H C 1.536 176.860 175.328 -0.008 0.000 1.028 146 H CA 1.017 57.047 56.048 -0.030 0.000 1.221 146 H CB 0.117 29.863 29.762 -0.026 0.000 1.363 146 H HN 0.360 nan 8.280 nan 0.000 0.594 147 S N -0.853 114.888 115.700 0.068 0.000 2.540 147 S HA 0.087 4.540 4.470 -0.028 0.000 0.218 147 S C 0.671 175.291 174.600 0.034 0.000 0.977 147 S CA -0.405 57.824 58.200 0.048 0.000 0.918 147 S CB 0.435 63.651 63.200 0.026 0.000 0.806 147 S HN 0.031 nan 8.310 nan 0.000 0.496 148 T N 4.366 118.936 114.554 0.027 0.000 2.840 148 T HA 0.516 4.849 4.350 -0.028 0.000 0.287 148 T C -3.061 171.662 174.700 0.039 0.000 0.991 148 T CA -1.304 60.811 62.100 0.025 0.000 0.964 148 T CB 1.660 70.532 68.868 0.008 0.000 0.954 148 T HN 0.006 nan 8.240 nan 0.000 0.438 149 P HA 0.040 nan 4.420 nan 0.000 0.262 149 P C 1.086 178.423 177.300 0.062 0.000 1.182 149 P CA -0.138 63.001 63.100 0.064 0.000 0.761 149 P CB 0.628 32.367 31.700 0.064 0.000 0.795 150 V N 3.615 123.575 119.914 0.077 0.000 2.594 150 V HA -0.228 3.876 4.120 -0.028 0.000 0.253 150 V C 1.947 178.087 176.094 0.076 0.000 1.069 150 V CA 1.833 64.176 62.300 0.072 0.000 1.082 150 V CB -0.719 31.155 31.823 0.084 0.000 0.680 150 V HN 0.564 nan 8.190 nan 0.000 0.469 151 E N -0.256 120.012 120.200 0.114 0.000 2.049 151 E HA -0.297 4.036 4.350 -0.028 0.000 0.198 151 E C 2.166 178.797 176.600 0.051 0.000 1.007 151 E CA 2.029 58.533 56.400 0.174 0.000 0.809 151 E CB -0.143 29.675 29.700 0.197 0.000 0.749 151 E HN 0.732 nan 8.360 nan 0.000 0.450 152 E N -0.291 119.925 120.200 0.026 0.000 2.058 152 E HA -0.177 4.156 4.350 -0.028 0.000 0.194 152 E C 2.176 178.727 176.600 -0.082 0.000 0.997 152 E CA 1.704 58.090 56.400 -0.025 0.000 0.801 152 E CB -0.100 29.602 29.700 0.003 0.000 0.746 152 E HN 0.224 nan 8.360 nan 0.000 0.450 153 T N 1.645 116.167 114.554 -0.052 0.000 2.674 153 T HA -0.151 4.182 4.350 -0.028 0.000 0.265 153 T C 2.024 176.652 174.700 -0.120 0.000 1.039 153 T CA 0.971 63.036 62.100 -0.058 0.000 1.150 153 T CB -0.282 68.573 68.868 -0.022 0.000 0.864 153 T HN 0.075 nan 8.240 nan 0.000 0.427 154 L N 0.429 121.558 121.223 -0.157 0.000 2.017 154 L HA -0.074 4.249 4.340 -0.028 0.000 0.208 154 L C 2.891 179.395 176.870 -0.610 0.000 1.073 154 L CA 1.369 56.071 54.840 -0.229 0.000 0.745 154 L CB -0.528 41.513 42.059 -0.031 0.000 0.894 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 R N 0.351 120.227 120.500 -1.039 0.000 2.103 155 R HA -0.238 4.085 4.340 -0.028 0.000 0.242 155 R C 2.280 178.293 176.300 -0.478 0.000 1.142 155 R CA 1.726 57.130 56.100 -1.160 0.000 0.960 155 R CB -0.279 29.588 30.300 -0.722 0.000 0.858 155 R HN 0.379 nan 8.270 nan 0.000 0.439 156 A N 0.070 122.726 122.820 -0.274 0.000 1.930 156 A HA -0.157 4.146 4.320 -0.028 0.000 0.217 156 A C 2.467 180.026 177.584 -0.042 0.000 1.175 156 A CA 1.484 53.447 52.037 -0.123 0.000 0.627 156 A CB -0.787 18.169 19.000 -0.073 0.000 0.815 156 A HN 0.597 nan 8.150 nan 0.000 0.443 157 C N -1.771 117.523 119.300 -0.009 0.000 2.429 157 C HA -0.079 4.364 4.460 -0.028 0.000 0.277 157 C C 2.610 177.738 174.990 0.231 0.000 1.262 157 C CA 1.284 60.417 59.018 0.191 0.000 1.733 157 C CB -1.467 26.378 27.740 0.176 0.000 2.010 157 C HN 0.824 nan 8.230 nan 0.000 0.483 158 H N 0.699 119.725 119.070 -0.073 0.000 2.290 158 H HA -0.172 4.369 4.556 -0.025 0.000 0.298 158 H C 2.279 177.584 175.328 -0.038 0.000 1.087 158 H CA 2.270 58.282 56.048 -0.060 0.000 1.291 158 H CB -0.433 29.168 29.762 -0.270 0.000 1.369 158 H HN 0.487 nan 8.280 nan 0.000 0.492 159 Q N -0.340 119.397 119.800 -0.106 0.000 2.181 159 Q HA -0.129 4.194 4.340 -0.028 0.000 0.205 159 Q C 2.274 178.179 176.000 -0.158 0.000 0.980 159 Q CA 1.560 57.277 55.803 -0.143 0.000 0.862 159 Q CB -0.031 28.654 28.738 -0.089 0.000 0.905 159 Q HN 0.529 nan 8.270 nan 0.000 0.429 160 L N -1.123 120.046 121.223 -0.089 0.000 2.179 160 L HA -0.147 4.177 4.340 -0.028 0.000 0.208 160 L C 2.324 179.032 176.870 -0.270 0.000 1.096 160 L CA 1.063 55.848 54.840 -0.092 0.000 0.779 160 L CB -0.347 41.749 42.059 0.061 0.000 0.922 160 L HN 0.342 nan 8.230 nan 0.000 0.443 161 H N -0.184 118.572 119.070 -0.523 0.000 2.357 161 H HA -0.129 4.413 4.556 -0.023 0.000 0.301 161 H C 2.273 177.282 175.328 -0.532 0.000 1.082 161 H CA 1.331 56.849 56.048 -0.883 0.000 1.342 161 H CB 0.217 29.488 29.762 -0.819 0.000 1.389 161 H HN 0.157 nan 8.280 nan 0.000 0.511 162 Q N 0.474 119.969 119.800 -0.510 0.000 2.181 162 Q HA -0.157 4.166 4.340 -0.028 0.000 0.205 162 Q C 1.546 177.333 176.000 -0.356 0.000 0.980 162 Q CA 1.603 57.143 55.803 -0.439 0.000 0.862 162 Q CB -0.036 28.495 28.738 -0.345 0.000 0.905 162 Q HN 0.740 nan 8.270 nan 0.000 0.429 163 E N -0.791 119.217 120.200 -0.320 0.000 2.489 163 E HA 0.137 4.470 4.350 -0.028 0.000 0.193 163 E C 0.637 177.081 176.600 -0.260 0.000 1.057 163 E CA 0.272 56.527 56.400 -0.241 0.000 0.866 163 E CB 0.269 29.858 29.700 -0.185 0.000 0.916 163 E HN 0.461 nan 8.360 nan 0.000 0.500 164 G N 2.180 110.756 108.800 -0.375 0.000 2.176 164 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.252 164 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.252 164 G C 0.858 175.611 174.900 -0.244 0.000 1.024 164 G CA 0.400 45.293 45.100 -0.344 0.000 0.755 164 G HN 0.143 nan 8.290 nan 0.000 0.507 165 K N -1.043 119.210 120.400 -0.245 0.000 2.366 165 K HA 0.226 4.529 4.320 -0.028 0.000 0.198 165 K C 0.854 177.460 176.600 0.009 0.000 1.044 165 K CA 1.324 57.541 56.287 -0.116 0.000 0.973 165 K CB 0.096 32.533 32.500 -0.104 0.000 0.767 165 K HN 0.932 nan 8.250 nan 0.000 0.475 166 F N -4.369 115.520 119.950 -0.101 0.000 2.686 166 F HA 0.311 4.825 4.527 -0.023 0.000 0.311 166 F C 0.547 176.404 175.800 0.095 0.000 1.128 166 F CA -1.220 56.767 58.000 -0.021 0.000 0.946 166 F CB 0.603 39.582 39.000 -0.035 0.000 1.336 166 F HN -0.381 nan 8.300 nan 0.000 0.457 167 V N -0.200 119.892 119.914 0.297 0.000 2.403 167 V HA 0.179 4.282 4.120 -0.028 0.000 0.239 167 V C 0.324 176.599 176.094 0.301 0.000 1.041 167 V CA 0.937 63.368 62.300 0.218 0.000 1.051 167 V CB -0.239 31.669 31.823 0.143 0.000 0.704 167 V HN 0.766 nan 8.190 nan 0.000 0.472 168 E N 0.033 120.436 120.200 0.339 0.000 2.212 168 E HA 0.487 4.820 4.350 -0.028 0.000 0.268 168 E C -1.480 175.207 176.600 0.146 0.000 0.902 168 E CA -0.746 55.766 56.400 0.186 0.000 0.779 168 E CB 2.508 32.222 29.700 0.025 0.000 1.172 168 E HN 0.115 nan 8.360 nan 0.000 0.409 169 L N 1.654 122.909 121.223 0.052 0.000 2.325 169 L HA 0.659 4.982 4.340 -0.028 0.000 0.279 169 L C -0.184 176.494 176.870 -0.319 0.000 1.054 169 L CA 0.157 54.900 54.840 -0.162 0.000 0.804 169 L CB 1.435 43.480 42.059 -0.023 0.000 1.200 169 L HN 0.571 nan 8.230 nan 0.000 0.436 170 G N 4.529 113.028 108.800 -0.501 0.000 2.605 170 G HA2 0.675 4.618 3.960 -0.028 0.000 0.296 170 G HA3 0.675 4.618 3.960 -0.028 0.000 0.296 170 G C -1.808 172.910 174.900 -0.304 0.000 1.304 170 G CA -0.704 44.074 45.100 -0.537 0.000 0.941 170 G HN 0.647 nan 8.290 nan 0.000 0.475 171 L N 0.224 121.342 121.223 -0.176 0.000 2.354 171 L HA 0.800 5.123 4.340 -0.028 0.000 0.264 171 L C -0.158 176.499 176.870 -0.356 0.000 1.008 171 L CA -0.984 53.703 54.840 -0.255 0.000 0.819 171 L CB 2.448 44.289 42.059 -0.363 0.000 1.339 171 L HN 0.573 nan 8.230 nan 0.000 0.420 172 S N 1.143 116.702 115.700 -0.236 0.000 2.546 172 S HA 0.398 4.851 4.470 -0.028 0.000 0.272 172 S C -0.264 174.327 174.600 -0.014 0.000 1.140 172 S CA -0.535 57.438 58.200 -0.379 0.000 0.920 172 S CB 0.921 63.880 63.200 -0.403 0.000 1.083 172 S HN 0.798 nan 8.310 nan 0.000 0.476 173 N N 1.163 119.922 118.700 0.098 0.000 2.741 173 N HA -0.181 4.542 4.740 -0.028 0.000 0.251 173 N C -1.063 174.591 175.510 0.240 0.000 1.112 173 N CA 1.083 54.303 53.050 0.283 0.000 0.750 173 N CB -1.696 36.866 38.487 0.126 0.000 1.119 173 N HN 0.668 nan 8.380 nan 0.000 0.561 174 Y N 0.710 121.160 120.300 0.250 0.000 2.310 174 Y HA 0.491 5.024 4.550 -0.028 0.000 0.326 174 Y C 1.202 177.239 175.900 0.229 0.000 1.151 174 Y CA -0.313 57.883 58.100 0.159 0.000 1.195 174 Y CB 0.930 39.439 38.460 0.082 0.000 1.210 174 Y HN 0.149 nan 8.280 nan 0.000 0.483 175 A N 1.921 124.707 122.820 -0.056 0.000 2.425 175 A HA 0.423 4.726 4.320 -0.028 0.000 0.242 175 A C 1.375 178.892 177.584 -0.112 0.000 1.077 175 A CA 0.153 51.977 52.037 -0.354 0.000 0.781 175 A CB -0.062 18.352 19.000 -0.976 0.000 1.020 175 A HN 1.052 nan 8.150 nan 0.000 0.494 176 A N 2.088 124.985 122.820 0.128 0.000 1.903 176 A HA -0.213 4.090 4.320 -0.028 0.000 0.219 176 A C 1.912 179.540 177.584 0.074 0.000 1.191 176 A CA 2.179 54.288 52.037 0.120 0.000 0.638 176 A CB -1.037 18.073 19.000 0.185 0.000 0.823 176 A HN 1.316 nan 8.150 nan 0.000 0.451 177 W N 0.002 121.315 121.300 0.022 0.000 2.425 177 W HA -0.059 4.585 4.660 -0.027 0.000 0.277 177 W C 1.261 177.793 176.519 0.021 0.000 1.231 177 W CA 1.016 58.368 57.345 0.011 0.000 1.248 177 W CB -0.885 28.568 29.460 -0.012 0.000 1.117 177 W HN 0.496 nan 8.180 nan 0.000 0.568 178 E N 1.188 121.006 120.200 -0.638 0.000 2.106 178 E HA -0.142 4.191 4.350 -0.028 0.000 0.192 178 E C 2.414 178.913 176.600 -0.168 0.000 0.984 178 E CA 1.582 57.700 56.400 -0.470 0.000 0.806 178 E CB -0.203 29.202 29.700 -0.491 0.000 0.750 178 E HN 0.095 nan 8.360 nan 0.000 0.458 179 V N 1.563 121.401 119.914 -0.127 0.000 2.307 179 V HA -0.263 3.840 4.120 -0.028 0.000 0.245 179 V C 2.399 178.310 176.094 -0.306 0.000 1.045 179 V CA 1.802 64.004 62.300 -0.163 0.000 1.024 179 V CB -0.789 30.994 31.823 -0.067 0.000 0.651 179 V HN 0.300 nan 8.190 nan 0.000 0.449 180 A N -0.213 122.460 122.820 -0.245 0.000 1.908 180 A HA -0.318 3.985 4.320 -0.028 0.000 0.218 180 A C 2.291 179.731 177.584 -0.240 0.000 1.181 180 A CA 2.254 54.077 52.037 -0.357 0.000 0.627 180 A CB -0.580 18.456 19.000 0.059 0.000 0.818 180 A HN 0.650 nan 8.150 nan 0.000 0.445 181 E N -0.250 119.914 120.200 -0.060 0.000 2.038 181 E HA -0.201 4.132 4.350 -0.028 0.000 0.195 181 E C 1.919 178.482 176.600 -0.061 0.000 1.000 181 E CA 1.498 57.899 56.400 0.001 0.000 0.803 181 E CB -0.262 29.487 29.700 0.082 0.000 0.750 181 E HN 0.653 nan 8.360 nan 0.000 0.448 182 I N 0.618 121.119 120.570 -0.114 0.000 2.127 182 I HA -0.384 3.769 4.170 -0.028 0.000 0.241 182 I C 2.652 178.698 176.117 -0.117 0.000 1.075 182 I CA 1.115 62.352 61.300 -0.105 0.000 1.334 182 I CB -0.298 37.594 38.000 -0.180 0.000 1.040 182 I HN 0.380 nan 8.210 nan 0.000 0.405 183 C N 0.096 119.243 119.300 -0.255 0.000 2.429 183 C HA -0.151 4.292 4.460 -0.028 0.000 0.277 183 C C 2.989 177.927 174.990 -0.087 0.000 1.262 183 C CA 1.494 60.370 59.018 -0.236 0.000 1.733 183 C CB -1.237 26.161 27.740 -0.569 0.000 2.010 183 C HN 0.526 nan 8.230 nan 0.000 0.483 184 T N 1.418 115.926 114.554 -0.076 0.000 2.821 184 T HA -0.090 4.243 4.350 -0.028 0.000 0.267 184 T C 1.716 176.405 174.700 -0.018 0.000 1.046 184 T CA 1.095 63.218 62.100 0.038 0.000 1.139 184 T CB -0.270 68.648 68.868 0.083 0.000 0.871 184 T HN 0.469 nan 8.240 nan 0.000 0.454 185 L N 0.353 121.556 121.223 -0.033 0.000 2.093 185 L HA -0.102 4.221 4.340 -0.028 0.000 0.208 185 L C 2.773 179.543 176.870 -0.166 0.000 1.085 185 L CA 0.892 55.692 54.840 -0.068 0.000 0.755 185 L CB -0.530 41.546 42.059 0.029 0.000 0.904 185 L HN 0.397 nan 8.230 nan 0.000 0.435 186 C N -0.517 118.750 119.300 -0.056 0.000 2.476 186 C HA -0.118 4.325 4.460 -0.028 0.000 0.278 186 C C 2.750 177.653 174.990 -0.145 0.000 1.274 186 C CA 0.310 59.300 59.018 -0.047 0.000 1.713 186 C CB -0.609 27.179 27.740 0.080 0.000 2.039 186 C HN 0.415 nan 8.230 nan 0.000 0.484 187 K N 1.571 121.925 120.400 -0.077 0.000 2.020 187 K HA -0.203 4.100 4.320 -0.028 0.000 0.212 187 K C 2.251 178.766 176.600 -0.142 0.000 1.050 187 K CA 2.230 58.476 56.287 -0.068 0.000 0.929 187 K CB -0.450 32.049 32.500 -0.003 0.000 0.714 187 K HN 0.647 nan 8.250 nan 0.000 0.443 188 S N 0.613 116.212 115.700 -0.167 0.000 2.453 188 S HA -0.025 4.428 4.470 -0.028 0.000 0.231 188 S C 1.343 175.748 174.600 -0.325 0.000 1.005 188 S CA 0.823 58.907 58.200 -0.192 0.000 0.949 188 S CB -0.024 63.090 63.200 -0.143 0.000 0.774 188 S HN 0.195 nan 8.310 nan 0.000 0.510 189 N N 1.210 119.573 118.700 -0.562 0.000 2.236 189 N HA 0.223 4.946 4.740 -0.028 0.000 0.196 189 N C 1.066 176.025 175.510 -0.919 0.000 1.114 189 N CA 0.666 53.151 53.050 -0.942 0.000 0.859 189 N CB 0.348 37.668 38.487 -1.946 0.000 0.982 189 N HN 0.628 nan 8.380 nan 0.000 0.493 190 G N 0.584 109.070 108.800 -0.524 0.000 2.283 190 G HA2 -0.232 3.711 3.960 -0.028 0.000 0.280 190 G HA3 -0.232 3.711 3.960 -0.028 0.000 0.280 190 G C -0.347 174.378 174.900 -0.290 0.000 1.029 190 G CA 0.028 44.946 45.100 -0.304 0.000 0.840 190 G HN 0.195 nan 8.290 nan 0.000 0.505 191 W N -0.879 120.240 121.300 -0.301 0.000 2.332 191 W HA 0.671 5.313 4.660 -0.030 0.000 0.351 191 W C 0.979 177.437 176.519 -0.103 0.000 1.195 191 W CA -2.602 54.491 57.345 -0.419 0.000 1.334 191 W CB 0.250 29.549 29.460 -0.269 0.000 1.206 191 W HN 0.196 nan 8.180 nan 0.000 0.637 192 I N 2.460 123.228 120.570 0.329 0.000 2.752 192 I HA -0.083 4.070 4.170 -0.028 0.000 0.289 192 I C -0.302 175.875 176.117 0.101 0.000 1.197 192 I CA -0.088 61.290 61.300 0.130 0.000 1.432 192 I CB 0.257 38.221 38.000 -0.060 0.000 1.359 192 I HN 0.044 nan 8.210 nan 0.000 0.571 193 L N 10.009 131.257 121.223 0.041 0.000 2.375 193 L HA 0.444 4.767 4.340 -0.028 0.000 0.271 193 L C -1.978 174.882 176.870 -0.015 0.000 1.107 193 L CA -1.425 53.426 54.840 0.019 0.000 0.806 193 L CB 0.269 42.339 42.059 0.018 0.000 1.146 193 L HN 0.504 nan 8.230 nan 0.000 0.447 194 P HA 0.142 nan 4.420 nan 0.000 0.271 194 P C -0.097 177.161 177.300 -0.070 0.000 1.216 194 P CA -0.215 62.829 63.100 -0.093 0.000 0.776 194 P CB 0.773 32.389 31.700 -0.139 0.000 0.881 195 T N -1.618 112.879 114.554 -0.095 0.000 3.058 195 T HA 0.275 4.608 4.350 -0.028 0.000 0.278 195 T C 0.231 174.864 174.700 -0.112 0.000 0.974 195 T CA -0.117 61.939 62.100 -0.073 0.000 0.893 195 T CB -0.022 68.813 68.868 -0.055 0.000 1.138 195 T HN 0.176 nan 8.240 nan 0.000 0.529 196 V N 1.494 121.298 119.914 -0.183 0.000 2.686 196 V HA 0.541 4.644 4.120 -0.028 0.000 0.306 196 V C -1.695 174.326 176.094 -0.122 0.000 1.065 196 V CA -1.375 60.768 62.300 -0.261 0.000 0.894 196 V CB 2.042 33.545 31.823 -0.532 0.000 1.004 196 V HN 0.442 nan 8.190 nan 0.000 0.424 197 Y N 3.314 123.512 120.300 -0.170 0.000 2.352 197 Y HA 0.594 5.127 4.550 -0.028 0.000 0.339 197 Y C 0.049 175.819 175.900 -0.218 0.000 0.992 197 Y CA -0.262 57.787 58.100 -0.086 0.000 1.100 197 Y CB 1.796 40.254 38.460 -0.004 0.000 1.192 197 Y HN 0.701 nan 8.280 nan 0.000 0.458 198 Q N 4.515 124.067 119.800 -0.414 0.000 2.347 198 Q HA 0.646 4.969 4.340 -0.028 0.000 0.262 198 Q C -1.067 174.836 176.000 -0.163 0.000 0.980 198 Q CA -0.671 54.946 55.803 -0.310 0.000 0.867 198 Q CB 1.300 29.769 28.738 -0.448 0.000 1.242 198 Q HN 0.956 nan 8.270 nan 0.000 0.453 199 G N 2.955 111.684 108.800 -0.118 0.000 2.619 199 G HA2 0.391 4.334 3.960 -0.028 0.000 0.296 199 G HA3 0.391 4.334 3.960 -0.028 0.000 0.296 199 G C -1.290 173.409 174.900 -0.334 0.000 1.334 199 G CA -0.921 44.336 45.100 0.261 0.000 0.934 199 G HN 0.679 nan 8.290 nan 0.000 0.476 200 M N 1.976 121.236 119.600 -0.566 0.000 2.251 200 M HA 0.414 4.877 4.480 -0.028 0.000 0.346 200 M C -1.678 174.634 176.300 0.019 0.000 1.499 200 M CA -0.185 54.645 55.300 -0.782 0.000 1.128 200 M CB 0.111 32.558 32.600 -0.255 0.000 1.809 200 M HN 0.507 nan 8.290 nan 0.000 0.464 201 Y N 5.894 126.136 120.300 -0.097 0.000 2.399 201 Y HA 0.471 5.004 4.550 -0.028 0.000 0.327 201 Y C -1.506 174.403 175.900 0.014 0.000 1.111 201 Y CA -1.364 56.758 58.100 0.036 0.000 1.047 201 Y CB 1.182 39.774 38.460 0.219 0.000 1.259 201 Y HN 0.891 nan 8.280 nan 0.000 0.434 202 N N 1.969 120.567 118.700 -0.170 0.000 3.020 202 N HA 0.550 5.273 4.740 -0.028 0.000 0.248 202 N C -0.020 175.067 175.510 -0.705 0.000 1.480 202 N CA -0.307 52.519 53.050 -0.373 0.000 0.874 202 N CB 0.608 38.970 38.487 -0.207 0.000 1.433 202 N HN 0.460 nan 8.380 nan 0.000 0.530 203 A N -0.233 121.987 122.820 -1.001 0.000 1.997 203 A HA -0.026 4.278 4.320 -0.028 0.000 0.221 203 A C 1.935 178.957 177.584 -0.936 0.000 1.172 203 A CA 2.992 53.976 52.037 -1.755 0.000 0.645 203 A CB -1.343 16.566 19.000 -1.818 0.000 0.813 203 A HN 1.283 nan 8.150 nan 0.000 0.454 204 I N -1.791 118.525 120.570 -0.423 0.000 3.941 204 I HA 0.432 4.585 4.170 -0.028 0.000 0.335 204 I C 0.659 176.861 176.117 0.141 0.000 1.402 204 I CA 0.925 62.189 61.300 -0.060 0.000 1.112 204 I CB -0.736 37.251 38.000 -0.021 0.000 1.043 204 I HN 0.130 nan 8.210 nan 0.000 0.395 205 T N 0.869 115.370 114.554 -0.089 0.000 3.089 205 T HA 0.472 4.805 4.350 -0.028 0.000 0.340 205 T C 0.304 174.900 174.700 -0.174 0.000 1.008 205 T CA -0.351 61.781 62.100 0.053 0.000 1.096 205 T CB 0.372 69.401 68.868 0.268 0.000 1.024 205 T HN 0.570 nan 8.240 nan 0.000 0.477 206 R N 1.275 121.382 120.500 -0.654 0.000 2.690 206 R HA 0.225 4.548 4.340 -0.028 0.000 0.419 206 R C 1.580 177.690 176.300 -0.318 0.000 1.090 206 R CA -0.291 55.445 56.100 -0.608 0.000 1.064 206 R CB 0.566 30.119 30.300 -1.245 0.000 1.391 206 R HN 0.491 nan 8.270 nan 0.000 0.586 207 Q N 1.337 121.138 119.800 0.002 0.000 2.167 207 Q HA -0.116 4.208 4.340 -0.028 0.000 0.202 207 Q C 1.983 177.964 176.000 -0.032 0.000 0.970 207 Q CA 1.865 57.779 55.803 0.185 0.000 0.855 207 Q CB 0.236 29.212 28.738 0.397 0.000 0.911 207 Q HN 0.343 nan 8.270 nan 0.000 0.438 208 V N -1.481 118.250 119.914 -0.305 0.000 2.453 208 V HA -0.273 3.830 4.120 -0.028 0.000 0.252 208 V C 1.667 177.363 176.094 -0.664 0.000 1.068 208 V CA 2.137 64.042 62.300 -0.658 0.000 1.070 208 V CB -0.845 30.569 31.823 -0.681 0.000 0.664 208 V HN 0.310 nan 8.190 nan 0.000 0.461 209 E N 0.775 120.508 120.200 -0.778 0.000 2.097 209 E HA -0.189 4.144 4.350 -0.028 0.000 0.196 209 E C 2.327 178.746 176.600 -0.302 0.000 1.000 209 E CA 2.073 58.029 56.400 -0.740 0.000 0.804 209 E CB -0.460 28.925 29.700 -0.526 0.000 0.740 209 E HN 0.763 nan 8.360 nan 0.000 0.454 210 T N 0.517 114.991 114.554 -0.133 0.000 2.737 210 T HA -0.122 4.211 4.350 -0.028 0.000 0.265 210 T C 1.621 176.329 174.700 0.013 0.000 1.038 210 T CA 1.333 63.429 62.100 -0.006 0.000 1.144 210 T CB -0.051 68.865 68.868 0.081 0.000 0.866 210 T HN 0.207 nan 8.240 nan 0.000 0.434 211 E N -0.573 119.641 120.200 0.024 0.000 2.399 211 E HA 0.220 4.553 4.350 -0.028 0.000 0.206 211 E C 1.876 178.496 176.600 0.033 0.000 0.812 211 E CA -0.171 56.265 56.400 0.060 0.000 1.138 211 E CB -0.028 29.751 29.700 0.131 0.000 1.140 211 E HN 0.091 nan 8.360 nan 0.000 0.536 212 L N 0.890 122.080 121.223 -0.054 0.000 2.017 212 L HA -0.123 4.200 4.340 -0.028 0.000 0.208 212 L C 1.914 178.768 176.870 -0.026 0.000 1.073 212 L CA 1.763 56.529 54.840 -0.124 0.000 0.745 212 L CB -0.454 41.342 42.059 -0.439 0.000 0.894 212 L HN 0.008 nan 8.230 nan 0.000 0.432 213 F N 0.132 119.898 119.950 -0.307 0.000 2.075 213 F HA -0.073 4.438 4.527 -0.027 0.000 0.297 213 F C -0.126 175.595 175.800 -0.132 0.000 1.113 213 F CA 1.322 59.165 58.000 -0.262 0.000 1.218 213 F CB -2.430 36.377 39.000 -0.322 0.000 0.984 213 F HN 0.147 nan 8.300 nan 0.000 0.472 214 P HA -0.231 nan 4.420 nan 0.000 0.216 214 P C 2.136 179.472 177.300 0.059 0.000 1.154 214 P CA 1.920 65.052 63.100 0.052 0.000 0.865 214 P CB -0.321 31.403 31.700 0.039 0.000 0.789 215 C N -1.155 118.192 119.300 0.078 0.000 2.436 215 C HA -0.113 4.331 4.460 -0.028 0.000 0.277 215 C C 2.647 177.766 174.990 0.215 0.000 1.241 215 C CA 0.724 59.845 59.018 0.171 0.000 1.721 215 C CB -1.814 26.019 27.740 0.155 0.000 2.043 215 C HN 0.077 nan 8.230 nan 0.000 0.472 216 L N 0.679 121.934 121.223 0.053 0.000 2.042 216 L HA -0.130 4.194 4.340 -0.028 0.000 0.210 216 L C 3.041 179.902 176.870 -0.014 0.000 1.076 216 L CA 1.503 56.345 54.840 0.003 0.000 0.749 216 L CB -0.731 41.230 42.059 -0.163 0.000 0.893 216 L HN 0.329 nan 8.230 nan 0.000 0.432 217 R N -1.006 119.450 120.500 -0.073 0.000 2.120 217 R HA -0.164 4.159 4.340 -0.028 0.000 0.234 217 R C 2.159 178.407 176.300 -0.086 0.000 1.123 217 R CA 1.140 57.154 56.100 -0.143 0.000 0.975 217 R CB -0.980 29.227 30.300 -0.155 0.000 0.866 217 R HN 0.544 nan 8.270 nan 0.000 0.446 218 H N -0.313 118.685 119.070 -0.120 0.000 2.357 218 H HA -0.053 4.486 4.556 -0.028 0.000 0.301 218 H C 0.964 176.094 175.328 -0.330 0.000 1.082 218 H CA 1.328 57.233 56.048 -0.239 0.000 1.342 218 H CB 0.084 29.658 29.762 -0.312 0.000 1.389 218 H HN 0.085 nan 8.280 nan 0.000 0.511 219 F N -0.239 119.704 119.950 -0.010 0.000 2.765 219 F HA 0.221 4.731 4.527 -0.028 0.000 0.302 219 F C 1.801 177.551 175.800 -0.083 0.000 1.111 219 F CA 0.732 58.700 58.000 -0.052 0.000 1.359 219 F CB 0.549 39.566 39.000 0.028 0.000 1.097 219 F HN 0.342 nan 8.300 nan 0.000 0.577 220 G N 0.939 109.752 108.800 0.022 0.000 2.149 220 G HA2 -0.273 3.670 3.960 -0.028 0.000 0.235 220 G HA3 -0.273 3.670 3.960 -0.028 0.000 0.235 220 G C -0.169 174.728 174.900 -0.006 0.000 1.018 220 G CA -0.396 44.685 45.100 -0.031 0.000 0.728 220 G HN 0.151 nan 8.290 nan 0.000 0.508 221 L N 0.616 121.847 121.223 0.013 0.000 2.375 221 L HA 0.635 4.958 4.340 -0.028 0.000 0.271 221 L C 1.307 178.169 176.870 -0.013 0.000 1.107 221 L CA -0.631 54.212 54.840 0.004 0.000 0.806 221 L CB 0.914 42.994 42.059 0.034 0.000 1.146 221 L HN 0.462 nan 8.230 nan 0.000 0.447 222 R N 1.711 122.210 120.500 -0.002 0.000 2.486 222 R HA 0.523 4.846 4.340 -0.028 0.000 0.286 222 R C -1.128 175.221 176.300 0.081 0.000 0.999 222 R CA -0.552 55.582 56.100 0.055 0.000 0.993 222 R CB 0.938 31.306 30.300 0.114 0.000 1.084 222 R HN 0.400 nan 8.270 nan 0.000 0.487 223 F N 2.719 122.673 119.950 0.007 0.000 2.427 223 F HA 0.378 4.888 4.527 -0.028 0.000 0.346 223 F C -1.316 174.697 175.800 0.355 0.000 1.120 223 F CA -0.913 57.120 58.000 0.055 0.000 1.033 223 F CB 1.003 39.840 39.000 -0.272 0.000 1.126 223 F HN 0.400 nan 8.300 nan 0.000 0.462 224 Y N 4.893 124.977 120.300 -0.359 0.000 2.331 224 Y HA 0.594 5.127 4.550 -0.028 0.000 0.338 224 Y C 0.249 175.954 175.900 -0.325 0.000 0.976 224 Y CA -1.851 56.147 58.100 -0.171 0.000 1.137 224 Y CB 1.078 39.512 38.460 -0.044 0.000 1.172 224 Y HN 0.710 nan 8.280 nan 0.000 0.478 225 A N 5.603 128.520 122.820 0.163 0.000 2.328 225 A HA 0.635 4.938 4.320 -0.028 0.000 0.284 225 A C -0.629 177.075 177.584 0.200 0.000 1.160 225 A CA -0.308 51.890 52.037 0.269 0.000 0.818 225 A CB -0.375 18.888 19.000 0.439 0.000 1.087 225 A HN 0.614 nan 8.150 nan 0.000 0.504 226 F N 0.502 120.541 119.950 0.148 0.000 2.613 226 F HA 0.609 5.119 4.527 -0.028 0.000 0.342 226 F C 0.409 176.314 175.800 0.175 0.000 1.066 226 F CA -1.363 56.703 58.000 0.110 0.000 1.002 226 F CB 0.650 39.682 39.000 0.053 0.000 1.319 226 F HN 0.718 nan 8.300 nan 0.000 0.495 227 N N 0.257 119.227 118.700 0.450 0.000 2.721 227 N HA -0.143 4.580 4.740 -0.028 0.000 0.249 227 N C -2.123 173.459 175.510 0.120 0.000 1.072 227 N CA 0.443 53.684 53.050 0.318 0.000 0.710 227 N CB -0.846 37.904 38.487 0.438 0.000 0.993 227 N HN 0.575 nan 8.380 nan 0.000 0.547 228 P HA -0.125 nan 4.420 nan 0.000 0.222 228 P C 0.848 178.137 177.300 -0.019 0.000 1.147 228 P CA 1.086 64.197 63.100 0.017 0.000 0.790 228 P CB 0.214 31.932 31.700 0.031 0.000 0.780 229 L N -1.304 119.924 121.223 0.008 0.000 2.818 229 L HA 0.430 4.753 4.340 -0.028 0.000 0.243 229 L C 0.709 177.540 176.870 -0.065 0.000 1.185 229 L CA -0.309 54.526 54.840 -0.009 0.000 0.988 229 L CB -0.460 41.626 42.059 0.045 0.000 1.292 229 L HN -0.143 nan 8.230 nan 0.000 0.519 230 A N 0.485 123.201 122.820 -0.173 0.000 2.640 230 A HA -0.136 4.167 4.320 -0.028 0.000 0.300 230 A C 1.468 178.990 177.584 -0.103 0.000 1.499 230 A CA 0.813 52.508 52.037 -0.570 0.000 0.759 230 A CB -1.874 16.590 19.000 -0.892 0.000 1.048 230 A HN 1.042 nan 8.150 nan 0.000 0.450 231 G N -2.127 106.762 108.800 0.149 0.000 2.155 231 G HA2 0.217 4.160 3.960 -0.028 0.000 0.257 231 G HA3 0.217 4.160 3.960 -0.028 0.000 0.257 231 G C 1.175 176.273 174.900 0.330 0.000 0.983 231 G CA 0.978 46.193 45.100 0.192 0.000 0.676 231 G HN 2.996 nan 8.290 nan 0.000 0.528 232 G N -1.561 107.403 108.800 0.274 0.000 2.213 232 G HA2 -0.129 3.814 3.960 -0.028 0.000 0.226 232 G HA3 -0.129 3.814 3.960 -0.028 0.000 0.226 232 G C 1.158 176.261 174.900 0.339 0.000 0.992 232 G CA 0.930 46.219 45.100 0.315 0.000 0.632 232 G HN 1.436 nan 8.290 nan 0.000 0.511 233 L N 0.819 122.204 121.223 0.270 0.000 2.079 233 L HA 0.213 4.536 4.340 -0.028 0.000 0.210 233 L C 2.542 179.393 176.870 -0.031 0.000 1.081 233 L CA 2.343 57.198 54.840 0.025 0.000 0.752 233 L CB -0.217 41.693 42.059 -0.248 0.000 0.896 233 L HN 0.411 nan 8.230 nan 0.000 0.433 234 L N -0.985 120.218 121.223 -0.033 0.000 2.610 234 L HA -0.067 4.256 4.340 -0.028 0.000 0.232 234 L C 2.162 179.040 176.870 0.014 0.000 1.149 234 L CA 0.912 55.736 54.840 -0.028 0.000 0.872 234 L CB -0.876 41.162 42.059 -0.036 0.000 0.992 234 L HN 0.455 nan 8.230 nan 0.000 0.447 235 T N -3.810 110.762 114.554 0.031 0.000 3.035 235 T HA 0.019 4.352 4.350 -0.028 0.000 0.268 235 T C 1.593 176.288 174.700 -0.008 0.000 1.109 235 T CA 0.655 62.764 62.100 0.016 0.000 1.119 235 T CB -0.015 68.860 68.868 0.012 0.000 0.900 235 T HN 0.444 nan 8.240 nan 0.000 0.503 236 G N 2.417 111.213 108.800 -0.006 0.000 2.143 236 G HA2 -0.326 3.618 3.960 -0.028 0.000 0.248 236 G HA3 -0.326 3.618 3.960 -0.028 0.000 0.248 236 G C 0.679 175.572 174.900 -0.011 0.000 0.991 236 G CA 0.571 45.672 45.100 0.000 0.000 0.689 236 G HN 0.804 nan 8.290 nan 0.000 0.522 237 K N -0.906 119.433 120.400 -0.103 0.000 2.400 237 K HA 0.213 4.516 4.320 -0.028 0.000 0.194 237 K C 0.407 176.881 176.600 -0.209 0.000 1.033 237 K CA 0.138 56.301 56.287 -0.207 0.000 1.021 237 K CB 0.230 32.527 32.500 -0.337 0.000 0.808 237 K HN 0.379 nan 8.250 nan 0.000 0.505 238 Y N 1.418 121.797 120.300 0.132 0.000 2.453 238 Y HA 0.508 5.041 4.550 -0.028 0.000 0.326 238 Y C 0.502 176.520 175.900 0.198 0.000 1.186 238 Y CA -0.740 57.481 58.100 0.202 0.000 1.200 238 Y CB 1.262 39.862 38.460 0.234 0.000 1.247 238 Y HN -0.025 nan 8.280 nan 0.000 0.482 239 K N 0.329 120.854 120.400 0.208 0.000 2.371 239 K HA 0.323 4.626 4.320 -0.028 0.000 0.251 239 K C -0.088 176.187 176.600 -0.543 0.000 0.934 239 K CA -0.875 55.323 56.287 -0.149 0.000 0.798 239 K CB 0.470 32.950 32.500 -0.033 0.000 1.204 239 K HN 0.830 nan 8.250 nan 0.000 0.427 240 Y N 1.314 120.736 120.300 -1.464 0.000 2.181 240 Y HA -0.268 4.265 4.550 -0.028 0.000 0.284 240 Y C 2.468 178.316 175.900 -0.086 0.000 1.179 240 Y CA 3.706 61.112 58.100 -1.157 0.000 1.179 240 Y CB -0.184 37.777 38.460 -0.832 0.000 0.973 240 Y HN 0.846 nan 8.280 nan 0.000 0.519 241 E N 0.008 120.172 120.200 -0.060 0.000 2.516 241 E HA -0.109 4.224 4.350 -0.028 0.000 0.199 241 E C 1.377 177.980 176.600 0.005 0.000 1.069 241 E CA 1.179 57.575 56.400 -0.008 0.000 0.876 241 E CB -0.827 28.893 29.700 0.033 0.000 0.843 241 E HN 0.637 nan 8.360 nan 0.000 0.530 242 D N 0.364 120.828 120.400 0.108 0.000 2.224 242 D HA -0.125 4.498 4.640 -0.028 0.000 0.205 242 D C 2.267 178.512 176.300 -0.092 0.000 0.965 242 D CA 1.776 55.818 54.000 0.070 0.000 0.852 242 D CB -0.072 40.883 40.800 0.259 0.000 0.947 242 D HN 0.558 nan 8.370 nan 0.000 0.494 243 K N 0.687 121.070 120.400 -0.029 0.000 2.152 243 K HA -0.116 4.187 4.320 -0.028 0.000 0.206 243 K C 1.243 177.775 176.600 -0.114 0.000 1.048 243 K CA 1.259 57.466 56.287 -0.133 0.000 0.933 243 K CB -0.681 31.624 32.500 -0.325 0.000 0.721 243 K HN 0.154 nan 8.250 nan 0.000 0.447 244 D N -0.245 120.095 120.400 -0.100 0.000 2.305 244 D HA 0.182 4.805 4.640 -0.028 0.000 0.206 244 D C 1.661 177.916 176.300 -0.075 0.000 0.974 244 D CA 1.300 55.258 54.000 -0.069 0.000 0.871 244 D CB 0.381 41.157 40.800 -0.039 0.000 0.947 244 D HN 0.559 nan 8.370 nan 0.000 0.516 245 G N 0.263 109.002 108.800 -0.101 0.000 2.465 245 G HA2 0.148 4.091 3.960 -0.028 0.000 0.178 245 G HA3 0.148 4.091 3.960 -0.028 0.000 0.178 245 G C 1.622 176.437 174.900 -0.142 0.000 1.591 245 G CA 0.683 45.727 45.100 -0.094 0.000 0.689 245 G HN 0.241 nan 8.290 nan 0.000 0.708 246 K N 0.243 120.555 120.400 -0.147 0.000 2.057 246 K HA 0.005 4.308 4.320 -0.028 0.000 0.207 246 K C 1.221 177.647 176.600 -0.292 0.000 1.049 246 K CA 1.810 58.002 56.287 -0.158 0.000 0.931 246 K CB -1.289 31.157 32.500 -0.091 0.000 0.714 246 K HN 0.601 nan 8.250 nan 0.000 0.440 247 Q N 0.463 119.913 119.800 -0.584 0.000 2.429 247 Q HA -0.106 4.217 4.340 -0.028 0.000 0.365 247 Q C -2.238 173.339 176.000 -0.706 0.000 1.384 247 Q CA 0.115 55.199 55.803 -1.197 0.000 1.089 247 Q CB -1.542 26.773 28.738 -0.706 0.000 1.264 247 Q HN 0.574 nan 8.270 nan 0.000 0.342 248 P HA 0.147 nan 4.420 nan 0.000 0.276 248 P C 0.314 177.733 177.300 0.199 0.000 1.264 248 P CA 0.225 63.322 63.100 -0.004 0.000 0.769 248 P CB 0.499 32.290 31.700 0.152 0.000 0.840 249 V N 3.416 123.416 119.914 0.144 0.000 2.536 249 V HA 0.292 4.395 4.120 -0.028 0.000 0.287 249 V C 1.090 177.325 176.094 0.236 0.000 0.979 249 V CA 1.542 63.953 62.300 0.185 0.000 1.161 249 V CB -1.121 30.765 31.823 0.105 0.000 0.915 249 V HN 0.817 nan 8.190 nan 0.000 0.467 250 G N 3.459 112.442 108.800 0.304 0.000 2.677 250 G HA2 0.426 4.370 3.960 -0.028 0.000 0.283 250 G HA3 0.426 4.370 3.960 -0.028 0.000 0.283 250 G C 0.477 175.494 174.900 0.196 0.000 1.221 250 G CA 0.178 45.456 45.100 0.297 0.000 0.851 250 G HN 0.779 nan 8.290 nan 0.000 0.504 251 R N -0.651 119.951 120.500 0.169 0.000 2.120 251 R HA 0.138 4.461 4.340 -0.028 0.000 0.234 251 R C 1.630 177.741 176.300 -0.315 0.000 1.123 251 R CA 1.915 57.925 56.100 -0.150 0.000 0.975 251 R CB -0.621 29.508 30.300 -0.284 0.000 0.866 251 R HN 0.372 nan 8.270 nan 0.000 0.446 252 F N -1.595 118.272 119.950 -0.139 0.000 2.727 252 F HA 0.338 4.849 4.527 -0.028 0.000 0.302 252 F C -0.351 174.871 175.800 -0.963 0.000 1.097 252 F CA -0.202 57.495 58.000 -0.505 0.000 1.330 252 F CB 0.461 39.059 39.000 -0.670 0.000 1.084 252 F HN -0.194 nan 8.300 nan 0.000 0.578 253 F N -0.455 119.542 119.950 0.078 0.000 2.596 253 F HA 0.546 5.057 4.527 -0.028 0.000 0.311 253 F C 0.650 176.460 175.800 0.017 0.000 1.116 253 F CA -1.581 56.427 58.000 0.014 0.000 0.957 253 F CB 1.728 40.733 39.000 0.009 0.000 1.250 253 F HN -0.111 nan 8.300 nan 0.000 0.444 254 G N 2.290 111.188 108.800 0.164 0.000 2.225 254 G HA2 -0.248 3.695 3.960 -0.028 0.000 0.264 254 G HA3 -0.248 3.695 3.960 -0.028 0.000 0.264 254 G C -0.735 174.196 174.900 0.050 0.000 1.060 254 G CA 0.337 45.494 45.100 0.094 0.000 0.833 254 G HN 1.104 nan 8.290 nan 0.000 0.498 255 N N -3.206 115.509 118.700 0.025 0.000 2.647 255 N HA 0.643 5.366 4.740 -0.028 0.000 0.266 255 N C 0.950 176.431 175.510 -0.048 0.000 1.373 255 N CA -0.127 52.929 53.050 0.010 0.000 0.807 255 N CB 0.304 38.823 38.487 0.054 0.000 1.513 255 N HN -0.119 nan 8.380 nan 0.000 0.505 256 T N -0.956 113.528 114.554 -0.117 0.000 2.685 256 T HA -0.176 4.157 4.350 -0.028 0.000 0.268 256 T C 0.324 174.745 174.700 -0.465 0.000 1.034 256 T CA 1.793 63.670 62.100 -0.372 0.000 1.149 256 T CB -0.392 68.126 68.868 -0.583 0.000 0.860 256 T HN 0.614 nan 8.240 nan 0.000 0.449 257 W N 0.779 122.079 121.300 -0.000 0.000 3.278 257 W HA 0.628 5.271 4.660 -0.028 0.000 0.308 257 W C 2.275 178.805 176.519 0.019 0.000 1.253 257 W CA -0.285 57.080 57.345 0.034 0.000 1.759 257 W CB -0.415 29.105 29.460 0.099 0.000 1.093 257 W HN 0.207 nan 8.180 nan 0.000 0.648 258 A N 1.003 123.871 122.820 0.079 0.000 1.884 258 A HA -0.342 3.962 4.320 -0.028 0.000 0.219 258 A C 1.877 179.422 177.584 -0.066 0.000 1.197 258 A CA 2.389 54.395 52.037 -0.053 0.000 0.637 258 A CB -0.784 18.159 19.000 -0.094 0.000 0.827 258 A HN 0.418 nan 8.150 nan 0.000 0.450 259 E N -0.955 119.213 120.200 -0.053 0.000 2.106 259 E HA -0.186 4.147 4.350 -0.028 0.000 0.192 259 E C 2.029 178.622 176.600 -0.012 0.000 0.984 259 E CA 1.239 57.603 56.400 -0.059 0.000 0.806 259 E CB -0.220 29.442 29.700 -0.064 0.000 0.750 259 E HN 0.660 nan 8.360 nan 0.000 0.458 260 M N -0.461 119.163 119.600 0.041 0.000 2.080 260 M HA -0.223 4.240 4.480 -0.028 0.000 0.260 260 M C 1.570 177.824 176.300 -0.078 0.000 1.068 260 M CA 1.645 56.954 55.300 0.015 0.000 1.109 260 M CB -0.192 32.480 32.600 0.121 0.000 1.342 260 M HN 0.216 nan 8.290 nan 0.000 0.405 261 Y N 0.321 120.572 120.300 -0.083 0.000 2.293 261 Y HA -0.143 4.390 4.550 -0.028 0.000 0.291 261 Y C 2.502 178.422 175.900 0.033 0.000 1.137 261 Y CA 1.611 59.606 58.100 -0.175 0.000 1.202 261 Y CB -0.244 37.889 38.460 -0.545 0.000 0.990 261 Y HN 0.252 nan 8.280 nan 0.000 0.537 262 R N -0.123 120.482 120.500 0.175 0.000 2.081 262 R HA -0.156 4.168 4.340 -0.028 0.000 0.235 262 R C 1.750 178.164 176.300 0.189 0.000 1.131 262 R CA 1.422 57.673 56.100 0.251 0.000 0.960 262 R CB -0.314 29.961 30.300 -0.041 0.000 0.856 262 R HN 0.357 nan 8.270 nan 0.000 0.436 263 N N 0.496 119.229 118.700 0.055 0.000 2.381 263 N HA -0.153 4.570 4.740 -0.028 0.000 0.182 263 N C 1.642 177.126 175.510 -0.044 0.000 1.025 263 N CA 0.892 53.951 53.050 0.015 0.000 0.888 263 N CB -0.124 38.349 38.487 -0.024 0.000 0.965 263 N HN 0.265 nan 8.380 nan 0.000 0.438 264 R N -0.547 119.874 120.500 -0.132 0.000 2.052 264 R HA -0.001 4.322 4.340 -0.028 0.000 0.226 264 R C 1.061 177.148 176.300 -0.355 0.000 1.145 264 R CA 1.197 57.075 56.100 -0.371 0.000 0.952 264 R CB 0.057 29.921 30.300 -0.728 0.000 0.847 264 R HN 0.253 nan 8.270 nan 0.000 0.431 265 Y N -2.800 117.546 120.300 0.076 0.000 2.467 265 Y HA 0.108 4.641 4.550 -0.028 0.000 0.259 265 Y C 0.533 176.291 175.900 -0.236 0.000 1.084 265 Y CA -0.925 57.087 58.100 -0.145 0.000 1.275 265 Y CB 0.513 39.078 38.460 0.176 0.000 1.208 265 Y HN 0.166 nan 8.280 nan 0.000 0.511 266 W N 3.838 125.196 121.300 0.096 0.000 1.606 266 W HA 0.362 5.005 4.660 -0.028 0.000 0.455 266 W C -0.339 176.349 176.519 0.282 0.000 0.711 266 W CA 0.081 57.528 57.345 0.170 0.000 1.876 266 W CB -0.507 29.054 29.460 0.169 0.000 1.776 266 W HN -0.119 nan 8.180 nan 0.000 0.229 267 K N 0.236 120.799 120.400 0.271 0.000 2.221 267 K HA 0.551 4.854 4.320 -0.028 0.000 0.243 267 K C 0.934 177.759 176.600 0.375 0.000 0.968 267 K CA 0.335 56.847 56.287 0.374 0.000 0.846 267 K CB 0.559 33.241 32.500 0.302 0.000 1.141 267 K HN 0.308 nan 8.250 nan 0.000 0.434 268 E N -0.073 120.189 120.200 0.103 0.000 2.051 268 E HA -0.222 4.111 4.350 -0.028 0.000 0.192 268 E C 1.803 178.504 176.600 0.169 0.000 0.991 268 E CA 2.197 58.480 56.400 -0.194 0.000 0.799 268 E CB -0.881 28.605 29.700 -0.357 0.000 0.748 268 E HN 0.775 nan 8.360 nan 0.000 0.449 269 H N -0.416 118.696 119.070 0.071 0.000 2.457 269 H HA -0.007 4.532 4.556 -0.028 0.000 0.297 269 H C 2.030 177.384 175.328 0.043 0.000 1.092 269 H CA 1.552 57.642 56.048 0.069 0.000 1.309 269 H CB -0.315 29.511 29.762 0.107 0.000 1.382 269 H HN 0.667 nan 8.280 nan 0.000 0.535 270 H N -1.331 117.795 119.070 0.093 0.000 2.326 270 H HA -0.052 4.488 4.556 -0.028 0.000 0.301 270 H C 1.748 176.981 175.328 -0.159 0.000 1.081 270 H CA 1.444 57.456 56.048 -0.060 0.000 1.334 270 H CB -0.401 29.276 29.762 -0.143 0.000 1.385 270 H HN 0.260 nan 8.280 nan 0.000 0.504 271 F N 0.955 120.929 119.950 0.040 0.000 2.234 271 F HA -0.099 4.411 4.527 -0.028 0.000 0.299 271 F C 2.289 178.055 175.800 -0.056 0.000 1.087 271 F CA 0.994 58.967 58.000 -0.044 0.000 1.340 271 F CB -0.133 38.824 39.000 -0.072 0.000 1.031 271 F HN 0.225 nan 8.300 nan 0.000 0.500 272 E N -0.078 120.177 120.200 0.093 0.000 2.070 272 E HA -0.209 4.124 4.350 -0.028 0.000 0.197 272 E C 2.611 179.180 176.600 -0.052 0.000 1.004 272 E CA 1.176 57.569 56.400 -0.012 0.000 0.805 272 E CB -0.679 28.961 29.700 -0.100 0.000 0.744 272 E HN 0.475 nan 8.360 nan 0.000 0.451 273 G N 0.989 109.743 108.800 -0.077 0.000 2.408 273 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.217 273 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.217 273 G C 1.590 176.423 174.900 -0.112 0.000 1.150 273 G CA 0.491 45.528 45.100 -0.104 0.000 0.776 273 G HN 0.119 nan 8.290 nan 0.000 0.542 274 I N 1.364 121.876 120.570 -0.096 0.000 2.226 274 I HA -0.173 3.980 4.170 -0.028 0.000 0.245 274 I C 3.286 179.350 176.117 -0.089 0.000 1.100 274 I CA 0.950 62.189 61.300 -0.101 0.000 1.374 274 I CB -0.167 37.778 38.000 -0.092 0.000 1.057 274 I HN 0.240 nan 8.210 nan 0.000 0.413 275 A N 0.661 123.455 122.820 -0.043 0.000 1.883 275 A HA -0.237 4.066 4.320 -0.028 0.000 0.217 275 A C 2.371 179.908 177.584 -0.079 0.000 1.186 275 A CA 1.604 53.617 52.037 -0.039 0.000 0.624 275 A CB -0.963 18.031 19.000 -0.010 0.000 0.822 275 A HN 0.438 nan 8.150 nan 0.000 0.444 276 L N -0.503 120.662 121.223 -0.096 0.000 2.042 276 L HA -0.171 4.153 4.340 -0.028 0.000 0.210 276 L C 2.484 179.254 176.870 -0.166 0.000 1.076 276 L CA 1.477 56.249 54.840 -0.114 0.000 0.749 276 L CB -0.169 41.823 42.059 -0.112 0.000 0.893 276 L HN 0.254 nan 8.230 nan 0.000 0.432 277 V N -0.339 119.428 119.914 -0.245 0.000 2.379 277 V HA -0.259 3.844 4.120 -0.028 0.000 0.245 277 V C 2.303 178.232 176.094 -0.276 0.000 1.044 277 V CA 1.843 63.909 62.300 -0.390 0.000 1.036 277 V CB -0.361 31.052 31.823 -0.682 0.000 0.664 277 V HN 0.481 nan 8.190 nan 0.000 0.453 278 E N 0.275 120.362 120.200 -0.188 0.000 2.110 278 E HA -0.224 4.109 4.350 -0.028 0.000 0.193 278 E C 2.473 179.015 176.600 -0.096 0.000 0.988 278 E CA 1.691 58.015 56.400 -0.126 0.000 0.804 278 E CB -0.221 29.430 29.700 -0.081 0.000 0.745 278 E HN 0.681 nan 8.360 nan 0.000 0.458 279 K N 0.855 121.203 120.400 -0.087 0.000 2.057 279 K HA 0.085 4.388 4.320 -0.028 0.000 0.206 279 K C 2.096 178.661 176.600 -0.058 0.000 1.050 279 K CA 1.225 57.476 56.287 -0.059 0.000 0.935 279 K CB -0.892 31.578 32.500 -0.051 0.000 0.715 279 K HN 0.201 nan 8.250 nan 0.000 0.439 280 A N 0.640 123.408 122.820 -0.087 0.000 1.969 280 A HA 0.095 4.398 4.320 -0.028 0.000 0.218 280 A C 2.423 179.979 177.584 -0.045 0.000 1.169 280 A CA 1.287 53.282 52.037 -0.070 0.000 0.635 280 A CB -0.291 18.643 19.000 -0.111 0.000 0.810 280 A HN 0.429 nan 8.150 nan 0.000 0.445 281 L N -1.150 120.016 121.223 -0.094 0.000 2.005 281 L HA -0.213 4.110 4.340 -0.028 0.000 0.207 281 L C 3.155 180.026 176.870 0.002 0.000 1.072 281 L CA 1.623 56.404 54.840 -0.099 0.000 0.744 281 L CB -0.729 41.222 42.059 -0.180 0.000 0.895 281 L HN 0.415 nan 8.230 nan 0.000 0.433 282 Q N -0.757 119.037 119.800 -0.010 0.000 2.135 282 Q HA -0.187 4.136 4.340 -0.028 0.000 0.204 282 Q C 2.346 178.375 176.000 0.048 0.000 0.981 282 Q CA 1.297 57.113 55.803 0.022 0.000 0.856 282 Q CB -0.729 28.010 28.738 0.001 0.000 0.902 282 Q HN 0.711 nan 8.270 nan 0.000 0.425 283 A N 0.373 123.215 122.820 0.036 0.000 1.877 283 A HA 0.068 4.372 4.320 -0.028 0.000 0.216 283 A C 2.299 179.919 177.584 0.061 0.000 1.186 283 A CA 1.807 53.865 52.037 0.035 0.000 0.620 283 A CB -0.725 18.285 19.000 0.016 0.000 0.822 283 A HN 0.562 nan 8.150 nan 0.000 0.443 284 A N -3.090 119.801 122.820 0.119 0.000 2.147 284 A HA 0.339 4.642 4.320 -0.028 0.000 0.211 284 A C 1.690 179.343 177.584 0.115 0.000 1.160 284 A CA 0.914 53.028 52.037 0.128 0.000 0.781 284 A CB -0.197 18.916 19.000 0.188 0.000 0.842 284 A HN 0.528 nan 8.150 nan 0.000 0.475 285 Y N -1.620 118.675 120.300 -0.009 0.000 2.526 285 Y HA 0.386 4.919 4.550 -0.028 0.000 0.265 285 Y C 1.860 177.757 175.900 -0.004 0.000 1.092 285 Y CA 0.060 58.157 58.100 -0.004 0.000 1.277 285 Y CB 0.083 38.542 38.460 -0.001 0.000 1.228 285 Y HN 0.450 nan 8.280 nan 0.000 0.507 286 G N 1.135 110.023 108.800 0.147 0.000 2.531 286 G HA2 -0.359 3.584 3.960 -0.028 0.000 0.274 286 G HA3 -0.359 3.584 3.960 -0.028 0.000 0.274 286 G C 1.455 176.396 174.900 0.068 0.000 1.159 286 G CA 0.711 45.857 45.100 0.077 0.000 0.969 286 G HN 0.642 nan 8.290 nan 0.000 0.554 287 A N -0.742 122.108 122.820 0.050 0.000 1.933 287 A HA 0.365 4.669 4.320 -0.028 0.000 0.218 287 A C 2.866 180.483 177.584 0.055 0.000 1.175 287 A CA 3.143 55.204 52.037 0.041 0.000 0.628 287 A CB -1.088 17.929 19.000 0.028 0.000 0.814 287 A HN 2.425 nan 8.150 nan 0.000 0.444 288 S N -0.370 115.377 115.700 0.078 0.000 2.720 288 S HA 0.568 5.021 4.470 -0.028 0.000 0.222 288 S C 0.905 175.596 174.600 0.151 0.000 0.958 288 S CA 0.482 58.743 58.200 0.101 0.000 0.943 288 S CB -0.821 62.438 63.200 0.099 0.000 0.779 288 S HN 0.967 nan 8.310 nan 0.000 0.526 289 A N 2.869 125.761 122.820 0.120 0.000 2.511 289 A HA 0.529 4.832 4.320 -0.028 0.000 0.242 289 A C -1.732 175.832 177.584 -0.033 0.000 1.069 289 A CA -0.936 51.128 52.037 0.044 0.000 0.763 289 A CB -0.093 18.911 19.000 0.007 0.000 1.001 289 A HN 0.393 nan 8.150 nan 0.000 0.498 290 P HA 0.266 nan 4.420 nan 0.000 0.276 290 P C 0.048 177.304 177.300 -0.074 0.000 1.244 290 P CA -0.357 62.695 63.100 -0.080 0.000 0.801 290 P CB 0.854 32.493 31.700 -0.103 0.000 1.006 291 S N 0.781 116.462 115.700 -0.032 0.000 2.573 291 S HA 0.061 4.515 4.470 -0.028 0.000 0.277 291 S C 1.208 175.798 174.600 -0.017 0.000 1.346 291 S CA -0.330 57.857 58.200 -0.021 0.000 1.034 291 S CB -0.024 63.175 63.200 -0.002 0.000 0.879 291 S HN 0.632 nan 8.310 nan 0.000 0.528 292 M N 0.348 119.940 119.600 -0.013 0.000 2.495 292 M HA 0.152 4.615 4.480 -0.028 0.000 0.237 292 M C 1.153 177.489 176.300 0.060 0.000 1.131 292 M CA 0.255 55.564 55.300 0.015 0.000 1.032 292 M CB -0.723 31.862 32.600 -0.025 0.000 1.513 292 M HN 0.620 nan 8.290 nan 0.000 0.488 293 T N 0.365 114.943 114.554 0.041 0.000 2.684 293 T HA -0.154 4.179 4.350 -0.028 0.000 0.267 293 T C 1.964 176.711 174.700 0.079 0.000 1.036 293 T CA 2.162 64.296 62.100 0.055 0.000 1.148 293 T CB -0.311 68.581 68.868 0.040 0.000 0.863 293 T HN 0.611 nan 8.240 nan 0.000 0.436 294 S N 0.623 116.363 115.700 0.066 0.000 2.355 294 S HA -0.032 4.422 4.470 -0.028 0.000 0.222 294 S C 2.431 177.102 174.600 0.119 0.000 1.031 294 S CA 1.238 59.485 58.200 0.079 0.000 0.993 294 S CB -0.606 62.621 63.200 0.046 0.000 0.859 294 S HN 0.516 nan 8.310 nan 0.000 0.453 295 A N 0.598 123.488 122.820 0.116 0.000 1.883 295 A HA -0.110 4.193 4.320 -0.028 0.000 0.217 295 A C 2.366 180.140 177.584 0.317 0.000 1.186 295 A CA 2.435 54.598 52.037 0.209 0.000 0.624 295 A CB -1.625 17.474 19.000 0.165 0.000 0.822 295 A HN 0.582 nan 8.150 nan 0.000 0.444 296 T N 0.382 115.096 114.554 0.268 0.000 2.746 296 T HA -0.083 4.251 4.350 -0.028 0.000 0.267 296 T C 1.824 176.578 174.700 0.091 0.000 1.039 296 T CA 1.474 63.639 62.100 0.109 0.000 1.142 296 T CB -0.371 68.543 68.868 0.076 0.000 0.866 296 T HN 0.358 nan 8.240 nan 0.000 0.444 297 L N 0.249 121.567 121.223 0.158 0.000 2.056 297 L HA -0.053 4.270 4.340 -0.028 0.000 0.207 297 L C 2.867 179.949 176.870 0.353 0.000 1.078 297 L CA 1.345 56.327 54.840 0.237 0.000 0.749 297 L CB -0.413 41.794 42.059 0.247 0.000 0.901 297 L HN 0.136 nan 8.230 nan 0.000 0.433 298 R N -1.174 119.517 120.500 0.318 0.000 2.120 298 R HA -0.235 4.088 4.340 -0.028 0.000 0.234 298 R C 2.026 178.576 176.300 0.416 0.000 1.123 298 R CA 1.799 58.135 56.100 0.394 0.000 0.975 298 R CB -0.428 30.076 30.300 0.339 0.000 0.866 298 R HN 0.424 nan 8.270 nan 0.000 0.446 299 W N 0.763 122.119 121.300 0.093 0.000 2.358 299 W HA -0.184 4.459 4.660 -0.028 0.000 0.303 299 W C 1.826 178.301 176.519 -0.074 0.000 1.208 299 W CA 1.246 58.567 57.345 -0.041 0.000 1.274 299 W CB 0.058 29.170 29.460 -0.581 0.000 1.138 299 W HN -0.050 nan 8.180 nan 0.000 0.515 300 M N -0.840 118.842 119.600 0.136 0.000 2.099 300 M HA -0.205 4.258 4.480 -0.028 0.000 0.262 300 M C 1.871 178.002 176.300 -0.282 0.000 1.067 300 M CA 1.733 56.952 55.300 -0.136 0.000 1.124 300 M CB -1.760 30.750 32.600 -0.149 0.000 1.353 300 M HN 0.107 nan 8.290 nan 0.000 0.410 301 Y N -0.702 119.519 120.300 -0.133 0.000 2.242 301 Y HA -0.177 4.356 4.550 -0.028 0.000 0.291 301 Y C 2.596 178.231 175.900 -0.442 0.000 1.137 301 Y CA 1.346 59.284 58.100 -0.269 0.000 1.181 301 Y CB -0.334 37.942 38.460 -0.306 0.000 0.989 301 Y HN 0.353 nan 8.280 nan 0.000 0.527 302 H N -3.070 115.950 119.070 -0.084 0.000 2.615 302 H HA 0.179 4.719 4.556 -0.028 0.000 0.275 302 H C 0.821 175.762 175.328 -0.645 0.000 0.981 302 H CA 0.942 56.782 56.048 -0.347 0.000 1.252 302 H CB 0.418 29.936 29.762 -0.408 0.000 1.447 302 H HN 0.421 nan 8.280 nan 0.000 0.498 303 H N 0.254 119.112 119.070 -0.354 0.000 2.784 303 H HA 0.190 4.729 4.556 -0.028 0.000 0.273 303 H C 0.967 175.703 175.328 -0.986 0.000 1.112 303 H CA 0.124 55.828 56.048 -0.574 0.000 1.162 303 H CB 1.156 30.573 29.762 -0.575 0.000 1.586 303 H HN 0.158 nan 8.280 nan 0.000 0.548 304 S N 0.230 115.359 115.700 -0.951 0.000 2.666 304 S HA 0.095 4.548 4.470 -0.028 0.000 0.279 304 S C 1.206 175.624 174.600 -0.302 0.000 1.149 304 S CA -0.624 57.022 58.200 -0.923 0.000 1.020 304 S CB 1.578 64.297 63.200 -0.802 0.000 1.127 304 S HN 0.092 nan 8.310 nan 0.000 0.537 305 Q N -0.198 119.576 119.800 -0.044 0.000 2.403 305 Q HA 0.290 4.613 4.340 -0.028 0.000 0.203 305 Q C 0.084 176.214 176.000 0.217 0.000 0.932 305 Q CA 0.022 55.866 55.803 0.069 0.000 0.945 305 Q CB -0.452 28.273 28.738 -0.021 0.000 1.045 305 Q HN 0.568 nan 8.270 nan 0.000 0.511 306 L N 1.696 123.044 121.223 0.209 0.000 2.485 306 L HA -0.026 4.297 4.340 -0.028 0.000 0.275 306 L C 0.336 177.248 176.870 0.070 0.000 1.207 306 L CA 0.738 55.688 54.840 0.183 0.000 0.855 306 L CB 0.203 42.341 42.059 0.131 0.000 1.114 306 L HN -0.002 nan 8.230 nan 0.000 0.485 307 Q N 1.198 121.044 119.800 0.076 0.000 2.294 307 Q HA 0.193 4.517 4.340 -0.028 0.000 0.264 307 Q C 0.839 176.821 176.000 -0.029 0.000 0.992 307 Q CA -0.241 55.551 55.803 -0.018 0.000 0.747 307 Q CB 1.983 30.666 28.738 -0.092 0.000 1.262 307 Q HN 0.853 nan 8.270 nan 0.000 0.452 308 G N 1.906 110.685 108.800 -0.035 0.000 2.505 308 G HA2 -0.367 3.576 3.960 -0.028 0.000 0.220 308 G HA3 -0.367 3.576 3.960 -0.028 0.000 0.220 308 G C 1.319 176.197 174.900 -0.037 0.000 1.145 308 G CA 1.273 46.367 45.100 -0.010 0.000 0.761 308 G HN 0.706 nan 8.290 nan 0.000 0.571 309 A N 0.592 123.333 122.820 -0.131 0.000 1.940 309 A HA -0.218 4.086 4.320 -0.028 0.000 0.221 309 A C 2.034 179.539 177.584 -0.132 0.000 1.190 309 A CA 2.089 54.014 52.037 -0.187 0.000 0.647 309 A CB -0.788 18.011 19.000 -0.335 0.000 0.821 309 A HN 0.652 nan 8.150 nan 0.000 0.457 310 H N -1.986 117.104 119.070 0.034 0.000 2.539 310 H HA 0.378 4.917 4.556 -0.028 0.000 0.269 310 H C 1.412 176.779 175.328 0.064 0.000 0.980 310 H CA 0.162 56.232 56.048 0.036 0.000 1.152 310 H CB 0.228 30.001 29.762 0.018 0.000 1.407 310 H HN 0.705 nan 8.280 nan 0.000 0.564 311 G N 1.197 110.093 108.800 0.160 0.000 2.137 311 G HA2 -0.253 3.690 3.960 -0.028 0.000 0.237 311 G HA3 -0.253 3.690 3.960 -0.028 0.000 0.237 311 G C -0.552 174.495 174.900 0.246 0.000 1.002 311 G CA -0.008 45.198 45.100 0.177 0.000 0.702 311 G HN 0.324 nan 8.290 nan 0.000 0.515 312 D N 0.576 121.108 120.400 0.219 0.000 2.382 312 D HA 0.628 5.251 4.640 -0.028 0.000 0.240 312 D C 0.683 177.083 176.300 0.167 0.000 1.146 312 D CA 1.224 55.384 54.000 0.267 0.000 0.897 312 D CB 1.449 42.387 40.800 0.230 0.000 1.197 312 D HN 0.943 nan 8.370 nan 0.000 0.432 313 A N 0.783 123.678 122.820 0.125 0.000 2.566 313 A HA 0.628 4.932 4.320 -0.028 0.000 0.292 313 A C -1.209 176.315 177.584 -0.099 0.000 1.112 313 A CA -0.684 51.274 52.037 -0.131 0.000 0.707 313 A CB 1.555 20.208 19.000 -0.579 0.000 1.302 313 A HN 0.281 nan 8.150 nan 0.000 0.409 314 V N 1.571 121.383 119.914 -0.170 0.000 2.448 314 V HA 0.361 4.464 4.120 -0.028 0.000 0.295 314 V C -0.463 175.589 176.094 -0.071 0.000 1.025 314 V CA -0.179 62.035 62.300 -0.143 0.000 0.859 314 V CB 1.322 32.918 31.823 -0.379 0.000 0.988 314 V HN 0.651 nan 8.190 nan 0.000 0.431 315 I N 6.022 126.586 120.570 -0.010 0.000 2.301 315 I HA 0.294 4.447 4.170 -0.028 0.000 0.292 315 I C -0.124 176.012 176.117 0.031 0.000 1.046 315 I CA -0.117 61.187 61.300 0.005 0.000 1.282 315 I CB 0.667 38.696 38.000 0.049 0.000 1.409 315 I HN 0.354 nan 8.210 nan 0.000 0.484 316 L N 5.953 127.187 121.223 0.017 0.000 2.349 316 L HA 0.479 4.802 4.340 -0.028 0.000 0.275 316 L C 0.832 177.702 176.870 -0.001 0.000 1.115 316 L CA -0.227 54.635 54.840 0.036 0.000 0.820 316 L CB 1.015 43.112 42.059 0.063 0.000 1.135 316 L HN 0.652 nan 8.230 nan 0.000 0.445 317 G N 4.758 113.569 108.800 0.018 0.000 2.417 317 G HA2 0.773 4.716 3.960 -0.028 0.000 0.334 317 G HA3 0.773 4.716 3.960 -0.028 0.000 0.334 317 G C -0.739 174.160 174.900 -0.001 0.000 1.150 317 G CA -0.451 44.643 45.100 -0.010 0.000 0.923 317 G HN 0.444 nan 8.290 nan 0.000 0.485 318 M N 0.143 119.729 119.600 -0.022 0.000 2.490 318 M HA 0.404 4.867 4.480 -0.028 0.000 0.286 318 M C -0.487 175.802 176.300 -0.019 0.000 1.185 318 M CA -0.877 54.420 55.300 -0.005 0.000 0.912 318 M CB 0.993 33.595 32.600 0.004 0.000 1.744 318 M HN 0.584 nan 8.290 nan 0.000 0.494 319 S N -0.092 115.608 115.700 -0.000 0.000 2.559 319 S HA 0.457 4.910 4.470 -0.028 0.000 0.226 319 S C 0.402 175.006 174.600 0.007 0.000 1.000 319 S CA 0.384 58.582 58.200 -0.002 0.000 0.948 319 S CB -0.338 62.869 63.200 0.012 0.000 0.870 319 S HN 1.262 nan 8.310 nan 0.000 0.497 320 S N 0.046 115.753 115.700 0.011 0.000 2.625 320 S HA 0.605 5.058 4.470 -0.028 0.000 0.271 320 S C 0.138 174.750 174.600 0.020 0.000 1.161 320 S CA -0.776 57.433 58.200 0.015 0.000 0.820 320 S CB 0.938 64.150 63.200 0.020 0.000 1.137 320 S HN 0.079 nan 8.310 nan 0.000 0.470 321 L N 1.520 122.757 121.223 0.022 0.000 2.072 321 L HA 0.242 4.565 4.340 -0.028 0.000 0.205 321 L C 2.903 179.792 176.870 0.032 0.000 1.079 321 L CA 2.846 57.704 54.840 0.030 0.000 0.752 321 L CB -1.458 40.619 42.059 0.030 0.000 0.906 321 L HN 1.052 nan 8.230 nan 0.000 0.436 322 E N -0.666 119.550 120.200 0.027 0.000 2.160 322 E HA -0.304 4.029 4.350 -0.028 0.000 0.195 322 E C 2.012 178.629 176.600 0.029 0.000 0.991 322 E CA 1.852 58.268 56.400 0.026 0.000 0.810 322 E CB -0.839 28.874 29.700 0.021 0.000 0.742 322 E HN 0.805 nan 8.360 nan 0.000 0.466 323 Q N -1.282 118.536 119.800 0.029 0.000 2.083 323 Q HA 0.034 4.357 4.340 -0.028 0.000 0.198 323 Q C 2.418 178.443 176.000 0.042 0.000 0.969 323 Q CA 1.208 57.031 55.803 0.033 0.000 0.838 323 Q CB -0.108 28.649 28.738 0.031 0.000 0.900 323 Q HN 0.527 nan 8.270 nan 0.000 0.436 324 L N 1.690 122.939 121.223 0.045 0.000 2.005 324 L HA -0.208 4.115 4.340 -0.028 0.000 0.207 324 L C 2.320 179.232 176.870 0.070 0.000 1.072 324 L CA 2.177 57.054 54.840 0.061 0.000 0.744 324 L CB -0.604 41.495 42.059 0.068 0.000 0.895 324 L HN 0.260 nan 8.230 nan 0.000 0.433 325 E N -0.873 119.364 120.200 0.060 0.000 2.097 325 E HA -0.368 3.965 4.350 -0.028 0.000 0.196 325 E C 2.119 178.747 176.600 0.047 0.000 1.000 325 E CA 1.719 58.151 56.400 0.055 0.000 0.804 325 E CB -0.757 28.969 29.700 0.044 0.000 0.740 325 E HN 0.764 nan 8.360 nan 0.000 0.454 326 Q N 0.587 120.412 119.800 0.042 0.000 2.096 326 Q HA -0.185 4.139 4.340 -0.028 0.000 0.204 326 Q C 1.800 177.827 176.000 0.045 0.000 0.982 326 Q CA 1.824 57.650 55.803 0.038 0.000 0.850 326 Q CB 0.039 28.797 28.738 0.033 0.000 0.901 326 Q HN 0.300 nan 8.270 nan 0.000 0.422 327 N N 0.125 118.857 118.700 0.054 0.000 2.207 327 N HA -0.068 4.655 4.740 -0.028 0.000 0.182 327 N C 1.810 177.355 175.510 0.059 0.000 1.020 327 N CA 0.783 53.872 53.050 0.066 0.000 0.858 327 N CB -0.231 38.302 38.487 0.077 0.000 0.991 327 N HN 0.241 nan 8.380 nan 0.000 0.427 328 L N 0.845 122.107 121.223 0.065 0.000 2.127 328 L HA -0.126 4.197 4.340 -0.028 0.000 0.211 328 L C 2.305 179.191 176.870 0.027 0.000 1.089 328 L CA 0.921 55.798 54.840 0.061 0.000 0.757 328 L CB -0.391 41.730 42.059 0.103 0.000 0.899 328 L HN 0.123 nan 8.230 nan 0.000 0.434 329 A N 0.046 122.883 122.820 0.027 0.000 1.858 329 A HA -0.186 4.117 4.320 -0.028 0.000 0.216 329 A C 2.545 180.128 177.584 -0.002 0.000 1.190 329 A CA 1.699 53.744 52.037 0.014 0.000 0.617 329 A CB -0.817 18.197 19.000 0.022 0.000 0.827 329 A HN 0.384 nan 8.150 nan 0.000 0.443 330 A N -0.168 122.658 122.820 0.010 0.000 1.978 330 A HA 0.101 4.405 4.320 -0.028 0.000 0.220 330 A C 2.467 180.014 177.584 -0.061 0.000 1.170 330 A CA 2.200 54.247 52.037 0.016 0.000 0.636 330 A CB -0.999 18.035 19.000 0.057 0.000 0.810 330 A HN 1.123 nan 8.150 nan 0.000 0.448 331 A N -0.133 122.582 122.820 -0.174 0.000 1.908 331 A HA -0.207 4.097 4.320 -0.028 0.000 0.218 331 A C 1.908 179.193 177.584 -0.498 0.000 1.181 331 A CA 1.715 53.383 52.037 -0.616 0.000 0.627 331 A CB -0.484 18.205 19.000 -0.518 0.000 0.818 331 A HN 0.658 nan 8.150 nan 0.000 0.445 332 E N 0.057 120.137 120.200 -0.200 0.000 2.299 332 E HA -0.010 4.323 4.350 -0.028 0.000 0.193 332 E C 0.247 176.839 176.600 -0.012 0.000 0.998 332 E CA -0.111 56.231 56.400 -0.096 0.000 0.851 332 E CB 0.035 29.707 29.700 -0.047 0.000 0.795 332 E HN 0.703 nan 8.360 nan 0.000 0.492 333 E N 0.607 120.812 120.200 0.009 0.000 2.438 333 E HA 0.101 4.435 4.350 -0.028 0.000 0.261 333 E C 0.444 177.131 176.600 0.145 0.000 1.103 333 E CA -0.130 56.308 56.400 0.064 0.000 0.959 333 E CB 0.547 30.286 29.700 0.065 0.000 0.958 333 E HN 0.113 nan 8.360 nan 0.000 0.447 334 G N 1.464 110.294 108.800 0.050 0.000 2.525 334 G HA2 0.293 4.236 3.960 -0.028 0.000 0.287 334 G HA3 0.293 4.236 3.960 -0.028 0.000 0.287 334 G C -2.310 172.337 174.900 -0.423 0.000 1.350 334 G CA -0.882 44.128 45.100 -0.150 0.000 1.039 334 G HN 0.338 nan 8.290 nan 0.000 0.513 335 P HA 0.273 nan 4.420 nan 0.000 0.275 335 P C -0.462 176.904 177.300 0.110 0.000 1.266 335 P CA -0.282 62.591 63.100 -0.377 0.000 0.793 335 P CB 0.875 32.358 31.700 -0.362 0.000 1.074 336 L N 0.013 121.473 121.223 0.396 0.000 2.334 336 L HA 0.343 4.666 4.340 -0.028 0.000 0.272 336 L C 1.009 178.006 176.870 0.211 0.000 1.020 336 L CA -1.148 53.854 54.840 0.271 0.000 0.812 336 L CB 0.581 42.735 42.059 0.158 0.000 1.264 336 L HN 0.268 nan 8.230 nan 0.000 0.439 337 E N 1.803 122.161 120.200 0.262 0.000 2.437 337 E HA -0.027 4.307 4.350 -0.028 0.000 0.263 337 E C -1.689 174.973 176.600 0.103 0.000 1.030 337 E CA -1.162 55.329 56.400 0.152 0.000 0.934 337 E CB 0.563 30.350 29.700 0.144 0.000 0.943 337 E HN 0.336 nan 8.360 nan 0.000 0.444 338 P HA -0.131 nan 4.420 nan 0.000 0.218 338 P C 0.985 178.318 177.300 0.054 0.000 1.149 338 P CA 1.603 64.739 63.100 0.060 0.000 0.817 338 P CB 0.181 31.916 31.700 0.060 0.000 0.785 339 A N -0.558 122.294 122.820 0.055 0.000 1.972 339 A HA -0.144 4.159 4.320 -0.028 0.000 0.219 339 A C 2.312 179.916 177.584 0.034 0.000 1.169 339 A CA 1.683 53.746 52.037 0.044 0.000 0.635 339 A CB -1.622 17.402 19.000 0.041 0.000 0.810 339 A HN 0.067 nan 8.150 nan 0.000 0.446 340 V N -0.640 119.306 119.914 0.052 0.000 2.379 340 V HA -0.170 3.933 4.120 -0.028 0.000 0.245 340 V C 2.538 178.667 176.094 0.058 0.000 1.044 340 V CA 1.725 64.029 62.300 0.008 0.000 1.036 340 V CB -0.467 31.376 31.823 0.033 0.000 0.664 340 V HN 0.362 nan 8.190 nan 0.000 0.453 341 V N 0.323 120.294 119.914 0.095 0.000 2.490 341 V HA -0.251 3.852 4.120 -0.028 0.000 0.250 341 V C 2.225 178.427 176.094 0.180 0.000 1.061 341 V CA 2.048 64.451 62.300 0.171 0.000 1.064 341 V CB -0.691 31.103 31.823 -0.048 0.000 0.670 341 V HN 0.574 nan 8.190 nan 0.000 0.461 342 D N 0.430 120.887 120.400 0.096 0.000 2.144 342 D HA -0.090 4.533 4.640 -0.028 0.000 0.200 342 D C 2.237 178.561 176.300 0.041 0.000 0.978 342 D CA 1.560 55.604 54.000 0.073 0.000 0.833 342 D CB -0.204 40.627 40.800 0.052 0.000 0.961 342 D HN 0.461 nan 8.370 nan 0.000 0.470 343 A N 0.308 123.125 122.820 -0.005 0.000 1.898 343 A HA -0.133 4.170 4.320 -0.028 0.000 0.216 343 A C 2.018 179.544 177.584 -0.097 0.000 1.181 343 A CA 0.784 52.770 52.037 -0.085 0.000 0.620 343 A CB -0.883 18.014 19.000 -0.170 0.000 0.819 343 A HN 0.080 nan 8.150 nan 0.000 0.442 344 F N 0.486 120.388 119.950 -0.080 0.000 2.095 344 F HA -0.202 4.309 4.527 -0.028 0.000 0.298 344 F C 2.240 177.959 175.800 -0.137 0.000 1.104 344 F CA 1.783 59.684 58.000 -0.165 0.000 1.232 344 F CB -0.774 38.069 39.000 -0.262 0.000 0.987 344 F HN 0.298 nan 8.300 nan 0.000 0.475 345 N N -0.020 118.763 118.700 0.138 0.000 2.104 345 N HA -0.196 4.527 4.740 -0.028 0.000 0.190 345 N C 1.755 177.144 175.510 -0.202 0.000 1.024 345 N CA 1.438 54.490 53.050 0.002 0.000 0.853 345 N CB -0.205 38.297 38.487 0.025 0.000 1.008 345 N HN 0.345 nan 8.380 nan 0.000 0.424 346 Q N -0.740 119.003 119.800 -0.096 0.000 2.124 346 Q HA -0.050 4.273 4.340 -0.028 0.000 0.202 346 Q C 1.979 177.946 176.000 -0.055 0.000 0.977 346 Q CA 1.504 57.270 55.803 -0.062 0.000 0.850 346 Q CB -0.147 28.580 28.738 -0.018 0.000 0.901 346 Q HN 0.495 nan 8.270 nan 0.000 0.429 347 A N 0.746 123.538 122.820 -0.047 0.000 1.929 347 A HA -0.173 4.130 4.320 -0.028 0.000 0.216 347 A C 1.731 179.311 177.584 -0.007 0.000 1.176 347 A CA 0.859 52.867 52.037 -0.049 0.000 0.628 347 A CB -1.030 17.936 19.000 -0.057 0.000 0.816 347 A HN 0.745 nan 8.150 nan 0.000 0.444 348 W N 0.520 121.726 121.300 -0.156 0.000 2.355 348 W HA -0.235 4.409 4.660 -0.028 0.000 0.309 348 W C 1.790 178.306 176.519 -0.004 0.000 1.206 348 W CA 1.813 59.080 57.345 -0.130 0.000 1.284 348 W CB -0.628 28.735 29.460 -0.162 0.000 1.145 348 W HN 0.625 nan 8.180 nan 0.000 0.502 349 H N 0.316 119.206 119.070 -0.300 0.000 2.457 349 H HA -0.210 4.329 4.556 -0.028 0.000 0.297 349 H C 2.179 177.337 175.328 -0.284 0.000 1.092 349 H CA 1.251 57.061 56.048 -0.397 0.000 1.309 349 H CB -0.076 29.593 29.762 -0.156 0.000 1.382 349 H HN 0.101 nan 8.280 nan 0.000 0.535 350 L N 0.732 121.904 121.223 -0.086 0.000 2.056 350 L HA -0.119 4.204 4.340 -0.028 0.000 0.207 350 L C 2.246 179.108 176.870 -0.013 0.000 1.078 350 L CA 1.308 56.089 54.840 -0.099 0.000 0.749 350 L CB -0.134 41.825 42.059 -0.166 0.000 0.901 350 L HN 0.300 nan 8.230 nan 0.000 0.433 351 V N -4.657 115.170 119.914 -0.144 0.000 3.578 351 V HA 0.380 4.483 4.120 -0.028 0.000 0.290 351 V C 2.127 178.039 176.094 -0.302 0.000 1.376 351 V CA 0.539 62.727 62.300 -0.187 0.000 1.083 351 V CB -0.562 31.002 31.823 -0.433 0.000 0.911 351 V HN 0.215 nan 8.190 nan 0.000 0.433 352 A N 2.142 124.653 122.820 -0.516 0.000 1.908 352 A HA -0.264 4.040 4.320 -0.028 0.000 0.218 352 A C 2.078 179.507 177.584 -0.257 0.000 1.181 352 A CA 2.489 54.057 52.037 -0.783 0.000 0.627 352 A CB -1.156 17.181 19.000 -1.105 0.000 0.818 352 A HN 1.040 nan 8.150 nan 0.000 0.445 353 H N -2.120 116.851 119.070 -0.165 0.000 2.456 353 H HA 0.269 4.808 4.556 -0.028 0.000 0.296 353 H C 1.265 176.595 175.328 0.002 0.000 1.079 353 H CA 1.584 57.599 56.048 -0.055 0.000 1.322 353 H CB -0.283 29.456 29.762 -0.039 0.000 1.388 353 H HN 0.463 nan 8.280 nan 0.000 0.538 354 E N 1.193 120.939 120.200 -0.757 0.000 2.499 354 E HA 0.265 4.598 4.350 -0.028 0.000 0.207 354 E C -0.162 176.386 176.600 -0.085 0.000 1.034 354 E CA 0.090 56.242 56.400 -0.413 0.000 1.098 354 E CB -0.913 28.486 29.700 -0.502 0.000 1.148 354 E HN 0.622 nan 8.360 nan 0.000 0.447 355 C N 2.762 122.056 119.300 -0.011 0.000 2.527 355 C HA 0.641 5.084 4.460 -0.028 0.000 0.396 355 C C -2.018 173.041 174.990 0.115 0.000 1.289 355 C CA -1.926 57.184 59.018 0.154 0.000 2.047 355 C CB 0.698 28.611 27.740 0.289 0.000 2.568 355 C HN 0.492 nan 8.230 nan 0.000 0.573 356 P HA 0.154 nan 4.420 nan 0.000 0.271 356 P C -0.702 176.602 177.300 0.006 0.000 1.216 356 P CA 0.050 63.145 63.100 -0.009 0.000 0.776 356 P CB 0.456 32.095 31.700 -0.101 0.000 0.881 357 N N 1.387 120.003 118.700 -0.140 0.000 2.492 357 N HA -0.037 4.686 4.740 -0.028 0.000 0.260 357 N C 0.978 176.381 175.510 -0.178 0.000 1.215 357 N CA -0.034 52.826 53.050 -0.316 0.000 0.923 357 N CB -0.092 37.836 38.487 -0.930 0.000 1.092 357 N HN 0.530 nan 8.380 nan 0.000 0.448 358 Y N 0.184 120.491 120.300 0.012 0.000 2.529 358 Y HA 0.252 4.784 4.550 -0.029 0.000 0.290 358 Y C -0.219 175.858 175.900 0.296 0.000 1.177 358 Y CA -0.648 57.574 58.100 0.203 0.000 1.305 358 Y CB -0.530 38.121 38.460 0.318 0.000 1.047 358 Y HN 0.320 nan 8.280 nan 0.000 0.522 359 F N -0.749 119.072 119.950 -0.215 0.000 2.565 359 F HA 0.786 5.296 4.527 -0.028 0.000 0.313 359 F C -0.252 175.489 175.800 -0.098 0.000 1.091 359 F CA -2.080 55.814 58.000 -0.178 0.000 0.915 359 F CB 1.363 40.124 39.000 -0.398 0.000 1.208 359 F HN -0.326 nan 8.300 nan 0.000 0.453 360 R N 0.000 120.521 120.500 0.034 0.000 2.786 360 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 360 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 360 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535