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 2bp1_1_A DATA FIRST_RESID 38 DATA SEQUENCE RVASVLGTME MGRRMDAPAS AAAVRAFLER GHTELDTAFM YSDGQSETIL DATA SEQUENCE GGLGLGLGGG DCRVKIATKA NPWDGKSLKP DSVRSQLETS LKRLQCPQVD DATA SEQUENCE LFYLHAPDHG TPVEETLHAC QRLHQEGKFV ELGLSNYASW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNATTRQ VETELFPCLR HFGLRFYAYN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNSW AETYRNRFWK EHHFEAIALV EKALQAAYGA DATA SEQUENCE SAPSVTSAAL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAATEEGPLE 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 0.000 176.312 176.300 0.020 0.000 0.893 38 R CA 0.000 56.103 56.100 0.006 0.000 0.921 38 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 39 V N 3.182 123.107 119.914 0.018 0.000 2.493 39 V HA 0.396 4.510 4.120 -0.010 0.000 0.292 39 V C 0.825 176.998 176.094 0.132 0.000 1.016 39 V CA 0.557 62.875 62.300 0.029 0.000 1.097 39 V CB 0.578 32.363 31.823 -0.064 0.000 0.947 39 V HN 0.444 nan 8.190 nan 0.000 0.479 40 A N 5.205 128.066 122.820 0.069 0.000 2.272 40 A HA 0.688 5.002 4.320 -0.010 0.000 0.275 40 A C 0.367 177.996 177.584 0.075 0.000 1.096 40 A CA -0.330 51.755 52.037 0.080 0.000 0.822 40 A CB 0.519 19.530 19.000 0.019 0.000 1.088 40 A HN 0.771 nan 8.150 nan 0.000 0.495 41 S N -0.877 114.832 115.700 0.014 0.000 2.500 41 S HA 0.595 5.059 4.470 -0.010 0.000 0.301 41 S C -0.768 173.863 174.600 0.051 0.000 1.092 41 S CA -0.502 57.673 58.200 -0.042 0.000 1.030 41 S CB 1.565 64.549 63.200 -0.359 0.000 1.031 41 S HN 0.601 nan 8.310 nan 0.000 0.483 42 V N 3.063 123.000 119.914 0.038 0.000 2.769 42 V HA 0.504 4.618 4.120 -0.010 0.000 0.312 42 V C -0.694 175.303 176.094 -0.161 0.000 1.061 42 V CA -0.878 61.438 62.300 0.026 0.000 0.931 42 V CB 1.877 33.625 31.823 -0.125 0.000 1.010 42 V HN 0.751 nan 8.190 nan 0.000 0.433 43 L N 3.541 124.417 121.223 -0.578 0.000 2.265 43 L HA 0.746 5.080 4.340 -0.010 0.000 0.288 43 L C 0.661 177.339 176.870 -0.319 0.000 1.058 43 L CA 0.445 54.852 54.840 -0.721 0.000 0.809 43 L CB 0.812 42.057 42.059 -1.357 0.000 1.179 43 L HN 0.769 nan 8.230 nan 0.000 0.429 44 G N 2.088 110.769 108.800 -0.198 0.000 2.370 44 G HA2 0.407 4.361 3.960 -0.010 0.000 0.272 44 G HA3 0.407 4.361 3.960 -0.010 0.000 0.272 44 G C 0.408 175.221 174.900 -0.146 0.000 1.208 44 G CA 0.269 45.294 45.100 -0.125 0.000 0.856 44 G HN 0.777 nan 8.290 nan 0.000 0.500 45 T N 0.539 115.027 114.554 -0.110 0.000 3.252 45 T HA 0.135 4.479 4.350 -0.010 0.000 0.286 45 T C 1.698 176.300 174.700 -0.163 0.000 1.013 45 T CA -0.166 61.879 62.100 -0.091 0.000 0.914 45 T CB -0.016 68.848 68.868 -0.006 0.000 1.131 45 T HN 0.413 nan 8.240 nan 0.000 0.529 46 M N 0.822 120.166 119.600 -0.427 0.000 2.159 46 M HA 0.022 4.497 4.480 -0.010 0.000 0.263 46 M C 1.850 177.902 176.300 -0.413 0.000 1.063 46 M CA 1.775 56.594 55.300 -0.802 0.000 1.110 46 M CB -0.011 32.031 32.600 -0.930 0.000 1.374 46 M HN 0.197 nan 8.290 nan 0.000 0.411 47 E N 0.232 120.272 120.200 -0.266 0.000 2.478 47 E HA 0.135 4.479 4.350 -0.010 0.000 0.194 47 E C -0.116 176.421 176.600 -0.105 0.000 1.045 47 E CA 0.183 56.480 56.400 -0.172 0.000 0.868 47 E CB -0.106 29.510 29.700 -0.139 0.000 0.885 47 E HN 0.494 nan 8.360 nan 0.000 0.505 48 M N -0.180 119.366 119.600 -0.091 0.000 2.251 48 M HA 0.206 4.681 4.480 -0.010 0.000 0.346 48 M C 0.902 177.183 176.300 -0.031 0.000 1.499 48 M CA 0.870 56.141 55.300 -0.047 0.000 1.128 48 M CB 0.568 33.150 32.600 -0.031 0.000 1.809 48 M HN 0.285 nan 8.290 nan 0.000 0.464 49 G N 2.464 111.250 108.800 -0.023 0.000 2.176 49 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.232 49 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.232 49 G C 0.565 175.457 174.900 -0.012 0.000 0.986 49 G CA 0.500 45.593 45.100 -0.012 0.000 0.643 49 G HN 0.670 nan 8.290 nan 0.000 0.522 50 R N -0.664 119.820 120.500 -0.026 0.000 1.787 50 R HA 0.533 4.868 4.340 -0.010 0.000 0.132 50 R C 2.289 178.578 176.300 -0.017 0.000 2.093 50 R CA 0.374 56.462 56.100 -0.020 0.000 1.747 50 R CB -0.136 30.139 30.300 -0.041 0.000 1.388 50 R HN 0.046 nan 8.270 nan 0.000 0.484 51 R N 0.076 120.558 120.500 -0.029 0.000 2.115 51 R HA 0.146 4.480 4.340 -0.010 0.000 0.230 51 R C 0.139 176.429 176.300 -0.017 0.000 1.111 51 R CA 1.263 57.352 56.100 -0.018 0.000 0.976 51 R CB 0.097 30.382 30.300 -0.024 0.000 0.870 51 R HN 0.245 nan 8.270 nan 0.000 0.445 52 M N 1.901 121.485 119.600 -0.026 0.000 2.101 52 M HA 0.153 4.627 4.480 -0.010 0.000 0.340 52 M C -0.780 175.511 176.300 -0.014 0.000 1.057 52 M CA -1.034 54.254 55.300 -0.020 0.000 0.984 52 M CB 1.612 34.195 32.600 -0.027 0.000 1.560 52 M HN 0.054 nan 8.290 nan 0.000 0.435 53 D N 2.701 123.097 120.400 -0.007 0.000 2.393 53 D HA 0.228 4.862 4.640 -0.010 0.000 0.246 53 D C 0.977 177.275 176.300 -0.002 0.000 1.275 53 D CA -0.363 53.635 54.000 -0.003 0.000 0.979 53 D CB 0.568 41.368 40.800 0.000 0.000 1.101 53 D HN 0.569 nan 8.370 nan 0.000 0.505 54 A N -0.076 122.744 122.820 0.000 0.000 1.877 54 A HA -0.047 4.267 4.320 -0.010 0.000 0.216 54 A C -0.349 177.237 177.584 0.005 0.000 1.186 54 A CA 1.536 53.574 52.037 0.002 0.000 0.620 54 A CB -1.769 17.233 19.000 0.004 0.000 0.822 54 A HN 0.573 nan 8.150 nan 0.000 0.443 55 P HA -0.135 nan 4.420 nan 0.000 0.215 55 P C 1.787 179.092 177.300 0.008 0.000 1.157 55 P CA 2.021 65.125 63.100 0.008 0.000 0.868 55 P CB -0.159 31.545 31.700 0.007 0.000 0.788 56 A N -0.540 122.283 122.820 0.005 0.000 1.902 56 A HA -0.190 4.124 4.320 -0.010 0.000 0.217 56 A C 2.344 179.931 177.584 0.004 0.000 1.181 56 A CA 2.307 54.346 52.037 0.005 0.000 0.623 56 A CB -1.595 17.405 19.000 0.000 0.000 0.818 56 A HN 0.146 nan 8.150 nan 0.000 0.443 57 S N 0.058 115.758 115.700 -0.000 0.000 2.368 57 S HA -0.067 4.397 4.470 -0.010 0.000 0.225 57 S C 2.282 176.886 174.600 0.008 0.000 1.030 57 S CA 1.263 59.461 58.200 -0.004 0.000 0.999 57 S CB -0.503 62.693 63.200 -0.007 0.000 0.844 57 S HN 0.815 nan 8.310 nan 0.000 0.459 58 A N 1.533 124.361 122.820 0.014 0.000 1.930 58 A HA 0.199 4.513 4.320 -0.010 0.000 0.217 58 A C 2.354 179.957 177.584 0.031 0.000 1.175 58 A CA 1.544 53.595 52.037 0.023 0.000 0.627 58 A CB -1.017 17.995 19.000 0.020 0.000 0.815 58 A HN 0.509 nan 8.150 nan 0.000 0.443 59 A N -0.010 122.826 122.820 0.027 0.000 1.933 59 A HA 0.160 4.475 4.320 -0.010 0.000 0.218 59 A C 2.491 180.103 177.584 0.045 0.000 1.175 59 A CA 2.037 54.093 52.037 0.032 0.000 0.628 59 A CB -0.989 18.026 19.000 0.024 0.000 0.814 59 A HN 0.997 nan 8.150 nan 0.000 0.444 60 A N -0.437 122.405 122.820 0.038 0.000 1.865 60 A HA -0.058 4.257 4.320 -0.010 0.000 0.217 60 A C 2.228 179.863 177.584 0.085 0.000 1.191 60 A CA 1.925 53.989 52.037 0.046 0.000 0.623 60 A CB -1.154 17.851 19.000 0.009 0.000 0.826 60 A HN 0.439 nan 8.150 nan 0.000 0.444 61 V N -0.166 119.788 119.914 0.067 0.000 2.324 61 V HA -0.266 3.849 4.120 -0.010 0.000 0.250 61 V C 2.856 179.056 176.094 0.176 0.000 1.060 61 V CA 2.346 64.716 62.300 0.116 0.000 1.042 61 V CB -1.040 30.829 31.823 0.076 0.000 0.650 61 V HN 0.634 nan 8.190 nan 0.000 0.450 62 R N -0.437 120.131 120.500 0.113 0.000 2.073 62 R HA -0.106 4.228 4.340 -0.010 0.000 0.234 62 R C 2.416 178.776 176.300 0.100 0.000 1.134 62 R CA 1.645 57.801 56.100 0.092 0.000 0.952 62 R CB -1.193 29.141 30.300 0.058 0.000 0.850 62 R HN 0.702 nan 8.270 nan 0.000 0.433 63 A N -0.339 122.546 122.820 0.109 0.000 1.908 63 A HA -0.120 4.194 4.320 -0.010 0.000 0.218 63 A C 2.097 179.774 177.584 0.155 0.000 1.181 63 A CA 1.823 53.924 52.037 0.106 0.000 0.627 63 A CB -0.820 18.239 19.000 0.099 0.000 0.818 63 A HN 0.644 nan 8.150 nan 0.000 0.445 64 F N 0.616 120.602 119.950 0.061 0.000 2.075 64 F HA -0.132 4.390 4.527 -0.010 0.000 0.297 64 F C 1.939 177.810 175.800 0.118 0.000 1.113 64 F CA 1.819 59.885 58.000 0.111 0.000 1.218 64 F CB -0.338 38.711 39.000 0.082 0.000 0.984 64 F HN 0.139 nan 8.300 nan 0.000 0.472 65 L N 0.099 121.378 121.223 0.093 0.000 2.046 65 L HA -0.211 4.123 4.340 -0.010 0.000 0.208 65 L C 2.319 179.129 176.870 -0.100 0.000 1.077 65 L CA 1.709 56.526 54.840 -0.038 0.000 0.747 65 L CB -0.926 41.178 42.059 0.076 0.000 0.896 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 E N -0.129 120.045 120.200 -0.043 0.000 2.267 66 E HA -0.185 4.159 4.350 -0.010 0.000 0.197 66 E C 1.746 178.275 176.600 -0.118 0.000 0.998 66 E CA 0.579 56.944 56.400 -0.060 0.000 0.830 66 E CB 0.073 29.762 29.700 -0.019 0.000 0.751 66 E HN 0.295 nan 8.360 nan 0.000 0.491 67 R N -0.612 119.781 120.500 -0.180 0.000 2.320 67 R HA 0.080 4.414 4.340 -0.010 0.000 0.211 67 R C 1.154 177.130 176.300 -0.540 0.000 0.931 67 R CA 0.696 56.625 56.100 -0.286 0.000 1.071 67 R CB 0.531 30.713 30.300 -0.197 0.000 1.025 67 R HN 0.307 nan 8.270 nan 0.000 0.495 68 G N 0.943 109.475 108.800 -0.447 0.000 2.176 68 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.253 68 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.253 68 G C 0.127 174.729 174.900 -0.497 0.000 0.979 68 G CA -0.008 44.840 45.100 -0.420 0.000 0.641 68 G HN 0.389 nan 8.290 nan 0.000 0.530 69 H N -0.533 118.270 119.070 -0.444 0.000 2.546 69 H HA 0.626 5.176 4.556 -0.009 0.000 0.365 69 H C 0.917 176.000 175.328 -0.408 0.000 1.220 69 H CA 0.762 56.458 56.048 -0.587 0.000 1.386 69 H CB 1.619 30.595 29.762 -1.310 0.000 1.510 69 H HN 0.109 nan 8.280 nan 0.000 0.591 70 T N -0.533 114.047 114.554 0.044 0.000 3.029 70 T HA 0.023 4.367 4.350 -0.010 0.000 0.256 70 T C 0.143 175.027 174.700 0.306 0.000 0.914 70 T CA -0.084 62.114 62.100 0.164 0.000 0.880 70 T CB 0.545 69.466 68.868 0.090 0.000 1.246 70 T HN 0.589 nan 8.240 nan 0.000 0.523 71 E N 1.420 121.868 120.200 0.412 0.000 2.171 71 E HA 0.588 4.933 4.350 -0.010 0.000 0.271 71 E C -1.328 175.388 176.600 0.192 0.000 0.916 71 E CA -0.556 56.008 56.400 0.274 0.000 0.774 71 E CB 0.979 30.796 29.700 0.194 0.000 1.128 71 E HN 0.316 nan 8.360 nan 0.000 0.403 72 L N 3.328 124.612 121.223 0.103 0.000 2.346 72 L HA 0.469 4.803 4.340 -0.010 0.000 0.276 72 L C -0.753 176.145 176.870 0.046 0.000 1.006 72 L CA -0.997 53.836 54.840 -0.011 0.000 0.817 72 L CB 1.929 43.986 42.059 -0.002 0.000 1.272 72 L HN 0.565 nan 8.230 nan 0.000 0.421 73 D N 1.090 121.502 120.400 0.020 0.000 2.414 73 D HA 0.467 5.101 4.640 -0.010 0.000 0.232 73 D C -0.492 175.872 176.300 0.108 0.000 1.070 73 D CA 0.032 54.082 54.000 0.083 0.000 0.839 73 D CB 1.652 42.499 40.800 0.078 0.000 1.079 73 D HN 0.492 nan 8.370 nan 0.000 0.521 74 T N 1.675 116.285 114.554 0.094 0.000 2.676 74 T HA 0.912 5.256 4.350 -0.010 0.000 0.269 74 T C -1.604 172.962 174.700 -0.224 0.000 0.952 74 T CA -0.321 61.845 62.100 0.110 0.000 1.040 74 T CB 1.101 70.027 68.868 0.097 0.000 1.352 74 T HN 0.496 nan 8.240 nan 0.000 0.554 75 A N -0.116 122.429 122.820 -0.458 0.000 2.605 75 A HA 0.588 4.903 4.320 -0.010 0.000 0.294 75 A C 0.007 177.436 177.584 -0.258 0.000 1.062 75 A CA -0.547 51.131 52.037 -0.598 0.000 0.682 75 A CB 0.225 18.413 19.000 -1.353 0.000 1.278 75 A HN 0.839 nan 8.150 nan 0.000 0.410 76 F N 1.927 121.768 119.950 -0.182 0.000 2.147 76 F HA -0.275 4.246 4.527 -0.010 0.000 0.301 76 F C 1.999 177.786 175.800 -0.022 0.000 1.084 76 F CA 3.237 61.204 58.000 -0.055 0.000 1.268 76 F CB -0.012 38.984 39.000 -0.006 0.000 1.009 76 F HN 0.645 nan 8.300 nan 0.000 0.486 77 M N -1.580 118.082 119.600 0.103 0.000 2.541 77 M HA 0.098 4.573 4.480 -0.010 0.000 0.252 77 M C -0.070 176.314 176.300 0.140 0.000 1.125 77 M CA 0.733 56.128 55.300 0.158 0.000 1.091 77 M CB -1.342 31.473 32.600 0.358 0.000 1.420 77 M HN 0.030 nan 8.290 nan 0.000 0.486 78 Y N 3.337 123.633 120.300 -0.007 0.000 2.544 78 Y HA 0.148 4.692 4.550 -0.010 0.000 0.330 78 Y C 0.884 176.733 175.900 -0.084 0.000 1.136 78 Y CA -0.232 57.823 58.100 -0.075 0.000 1.417 78 Y CB 0.205 38.621 38.460 -0.073 0.000 1.229 78 Y HN 0.595 nan 8.280 nan 0.000 0.532 79 S N 1.526 117.268 115.700 0.071 0.000 3.427 79 S HA -0.297 4.167 4.470 -0.010 0.000 0.373 79 S C -0.301 174.315 174.600 0.026 0.000 0.973 79 S CA 0.608 58.825 58.200 0.028 0.000 1.218 79 S CB -1.810 61.393 63.200 0.004 0.000 0.912 79 S HN 0.963 nan 8.310 nan 0.000 0.483 80 D N -0.830 119.592 120.400 0.036 0.000 2.751 80 D HA -0.089 4.545 4.640 -0.010 0.000 0.233 80 D C 1.258 177.498 176.300 -0.099 0.000 1.149 80 D CA 2.504 56.500 54.000 -0.007 0.000 0.682 80 D CB -1.656 39.159 40.800 0.026 0.000 1.068 80 D HN 1.866 nan 8.370 nan 0.000 0.429 81 G N -1.102 107.612 108.800 -0.143 0.000 2.194 81 G HA2 -0.397 3.557 3.960 -0.010 0.000 0.236 81 G HA3 -0.397 3.557 3.960 -0.010 0.000 0.236 81 G C 0.884 175.730 174.900 -0.090 0.000 0.987 81 G CA 0.657 45.639 45.100 -0.198 0.000 0.635 81 G HN 0.420 nan 8.290 nan 0.000 0.520 82 Q N 1.054 120.829 119.800 -0.042 0.000 2.187 82 Q HA 0.192 4.526 4.340 -0.010 0.000 0.199 82 Q C 2.645 178.643 176.000 -0.004 0.000 0.957 82 Q CA 2.110 57.902 55.803 -0.019 0.000 0.857 82 Q CB -0.402 28.331 28.738 -0.008 0.000 0.929 82 Q HN 0.595 nan 8.270 nan 0.000 0.453 83 S N 0.105 115.814 115.700 0.016 0.000 2.351 83 S HA -0.219 4.245 4.470 -0.010 0.000 0.220 83 S C 1.651 176.267 174.600 0.026 0.000 1.035 83 S CA 1.657 59.880 58.200 0.037 0.000 1.031 83 S CB -0.205 63.063 63.200 0.115 0.000 0.928 83 S HN 0.497 nan 8.310 nan 0.000 0.433 84 E N -0.177 120.032 120.200 0.016 0.000 2.085 84 E HA -0.120 4.224 4.350 -0.010 0.000 0.194 84 E C 2.236 178.837 176.600 0.003 0.000 0.994 84 E CA 1.718 58.123 56.400 0.008 0.000 0.801 84 E CB -0.412 29.282 29.700 -0.011 0.000 0.743 84 E HN 0.553 nan 8.360 nan 0.000 0.453 85 T N 1.308 115.856 114.554 -0.010 0.000 2.684 85 T HA -0.148 4.196 4.350 -0.010 0.000 0.267 85 T C 1.970 176.670 174.700 0.001 0.000 1.036 85 T CA 0.971 63.067 62.100 -0.007 0.000 1.148 85 T CB -0.187 68.672 68.868 -0.015 0.000 0.863 85 T HN 0.117 nan 8.240 nan 0.000 0.436 86 I N 0.591 121.162 120.570 0.003 0.000 2.179 86 I HA -0.129 4.035 4.170 -0.010 0.000 0.242 86 I C 2.251 178.375 176.117 0.011 0.000 1.088 86 I CA 1.214 62.517 61.300 0.006 0.000 1.357 86 I CB -0.356 37.646 38.000 0.003 0.000 1.051 86 I HN 0.196 nan 8.210 nan 0.000 0.409 87 L N 0.299 121.530 121.223 0.014 0.000 2.131 87 L HA -0.146 4.189 4.340 -0.010 0.000 0.210 87 L C 2.567 179.450 176.870 0.022 0.000 1.092 87 L CA 1.463 56.315 54.840 0.020 0.000 0.759 87 L CB -0.992 41.082 42.059 0.025 0.000 0.903 87 L HN 0.322 nan 8.230 nan 0.000 0.435 88 G N -0.719 108.092 108.800 0.019 0.000 2.484 88 G HA2 -0.118 3.836 3.960 -0.010 0.000 0.218 88 G HA3 -0.118 3.836 3.960 -0.010 0.000 0.218 88 G C 1.411 176.320 174.900 0.016 0.000 1.130 88 G CA 0.594 45.705 45.100 0.018 0.000 0.784 88 G HN 0.488 nan 8.290 nan 0.000 0.543 89 G N 0.122 108.930 108.800 0.014 0.000 3.141 89 G HA2 0.233 4.188 3.960 -0.010 0.000 0.218 89 G HA3 0.233 4.188 3.960 -0.010 0.000 0.218 89 G C 1.299 176.208 174.900 0.015 0.000 1.170 89 G CA -0.308 44.800 45.100 0.012 0.000 0.769 89 G HN 0.390 nan 8.290 nan 0.000 0.546 90 L N 0.275 121.509 121.223 0.019 0.000 2.554 90 L HA 0.195 4.529 4.340 -0.010 0.000 0.226 90 L C 1.964 178.848 176.870 0.022 0.000 1.137 90 L CA 0.418 55.271 54.840 0.022 0.000 0.863 90 L CB -0.051 42.025 42.059 0.028 0.000 0.985 90 L HN 0.300 nan 8.230 nan 0.000 0.451 91 G N 0.676 109.489 108.800 0.020 0.000 2.249 91 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.273 91 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.273 91 G C 0.689 175.603 174.900 0.023 0.000 1.036 91 G CA 0.327 45.438 45.100 0.019 0.000 0.824 91 G HN 0.386 nan 8.290 nan 0.000 0.504 92 L N -0.190 121.051 121.223 0.029 0.000 2.492 92 L HA 0.327 4.661 4.340 -0.010 0.000 0.223 92 L C 2.186 179.075 176.870 0.032 0.000 1.132 92 L CA 0.668 55.529 54.840 0.035 0.000 0.850 92 L CB -0.089 41.997 42.059 0.045 0.000 0.966 92 L HN 0.979 nan 8.230 nan 0.000 0.454 93 G N 1.354 110.169 108.800 0.026 0.000 2.295 93 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.287 93 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.287 93 G C 0.143 175.059 174.900 0.027 0.000 1.055 93 G CA -0.230 44.884 45.100 0.023 0.000 0.922 93 G HN 0.221 nan 8.290 nan 0.000 0.503 94 L N -0.747 120.495 121.223 0.032 0.000 2.514 94 L HA 0.372 4.706 4.340 -0.010 0.000 0.280 94 L C 1.976 178.867 176.870 0.034 0.000 1.223 94 L CA 1.142 56.005 54.840 0.039 0.000 0.864 94 L CB 0.364 42.449 42.059 0.044 0.000 1.118 94 L HN 1.126 nan 8.230 nan 0.000 0.494 95 G N 1.861 110.685 108.800 0.039 0.000 2.220 95 G HA2 -0.241 3.714 3.960 -0.010 0.000 0.269 95 G HA3 -0.241 3.714 3.960 -0.010 0.000 0.269 95 G C 0.554 175.467 174.900 0.021 0.000 0.977 95 G CA 0.068 45.187 45.100 0.032 0.000 0.634 95 G HN 1.056 nan 8.290 nan 0.000 0.539 96 G N -0.565 108.247 108.800 0.020 0.000 2.420 96 G HA2 0.583 4.537 3.960 -0.010 0.000 0.284 96 G HA3 0.583 4.537 3.960 -0.010 0.000 0.284 96 G C 1.234 176.143 174.900 0.014 0.000 1.177 96 G CA 0.277 45.385 45.100 0.013 0.000 0.841 96 G HN 1.122 nan 8.290 nan 0.000 0.527 97 G N 0.046 108.851 108.800 0.008 0.000 2.485 97 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.221 97 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.221 97 G C 1.072 175.979 174.900 0.011 0.000 1.115 97 G CA 0.887 45.993 45.100 0.009 0.000 0.751 97 G HN 0.607 nan 8.290 nan 0.000 0.567 98 D N -0.429 119.978 120.400 0.011 0.000 2.344 98 D HA 0.053 4.687 4.640 -0.010 0.000 0.242 98 D C -0.384 175.927 176.300 0.018 0.000 1.159 98 D CA -0.091 53.917 54.000 0.013 0.000 0.859 98 D CB -0.251 40.555 40.800 0.010 0.000 0.925 98 D HN 0.111 nan 8.370 nan 0.000 0.510 99 C N -0.245 119.069 119.300 0.023 0.000 2.322 99 C HA 0.611 5.065 4.460 -0.010 0.000 0.324 99 C C 1.517 176.529 174.990 0.036 0.000 1.249 99 C CA -0.420 58.616 59.018 0.031 0.000 1.453 99 C CB 0.366 28.127 27.740 0.035 0.000 2.145 99 C HN 0.433 nan 8.230 nan 0.000 0.466 100 R N 3.196 123.718 120.500 0.036 0.000 2.240 100 R HA 0.251 4.585 4.340 -0.010 0.000 0.203 100 R C 0.531 176.865 176.300 0.058 0.000 1.011 100 R CA 1.118 57.242 56.100 0.039 0.000 1.007 100 R CB -0.747 29.570 30.300 0.027 0.000 0.911 100 R HN 0.680 nan 8.270 nan 0.000 0.468 101 V N 2.592 122.547 119.914 0.069 0.000 2.546 101 V HA 0.297 4.411 4.120 -0.010 0.000 0.284 101 V C -0.481 175.670 176.094 0.096 0.000 1.050 101 V CA -0.977 61.381 62.300 0.098 0.000 0.981 101 V CB 1.664 33.548 31.823 0.102 0.000 0.990 101 V HN 0.342 nan 8.190 nan 0.000 0.474 102 K N 4.043 124.514 120.400 0.119 0.000 2.159 102 K HA 0.622 4.936 4.320 -0.010 0.000 0.266 102 K C -0.859 175.812 176.600 0.119 0.000 0.975 102 K CA -0.745 55.611 56.287 0.115 0.000 0.865 102 K CB 2.470 35.046 32.500 0.127 0.000 1.087 102 K HN 0.504 nan 8.250 nan 0.000 0.446 103 I N 1.224 121.858 120.570 0.106 0.000 2.465 103 I HA 0.455 4.619 4.170 -0.010 0.000 0.291 103 I C -1.182 175.003 176.117 0.113 0.000 1.014 103 I CA -0.707 60.654 61.300 0.102 0.000 1.093 103 I CB 1.705 39.754 38.000 0.083 0.000 1.267 103 I HN 0.692 nan 8.210 nan 0.000 0.431 104 A N 4.704 127.601 122.820 0.128 0.000 2.350 104 A HA 0.873 5.187 4.320 -0.010 0.000 0.324 104 A C -0.387 177.279 177.584 0.137 0.000 1.118 104 A CA -0.380 51.746 52.037 0.148 0.000 0.783 104 A CB 1.414 20.565 19.000 0.251 0.000 1.236 104 A HN 0.703 nan 8.150 nan 0.000 0.457 105 T N 0.462 115.106 114.554 0.149 0.000 2.716 105 T HA 0.712 5.056 4.350 -0.010 0.000 0.286 105 T C -1.472 173.266 174.700 0.063 0.000 1.052 105 T CA -0.603 61.556 62.100 0.098 0.000 1.024 105 T CB 1.065 70.009 68.868 0.126 0.000 1.349 105 T HN 0.675 nan 8.240 nan 0.000 0.525 106 K N 0.598 120.955 120.400 -0.071 0.000 2.525 106 K HA 0.721 5.035 4.320 -0.010 0.000 0.254 106 K C -1.375 175.139 176.600 -0.144 0.000 0.934 106 K CA -0.987 55.123 56.287 -0.295 0.000 0.802 106 K CB 2.184 34.344 32.500 -0.567 0.000 1.295 106 K HN 0.639 nan 8.250 nan 0.000 0.433 107 A N 2.098 124.744 122.820 -0.291 0.000 2.306 107 A HA 0.562 4.876 4.320 -0.010 0.000 0.314 107 A C -0.544 176.869 177.584 -0.284 0.000 1.164 107 A CA -0.584 51.342 52.037 -0.186 0.000 0.822 107 A CB 0.210 19.180 19.000 -0.051 0.000 1.130 107 A HN 0.911 nan 8.150 nan 0.000 0.496 108 N N 0.967 119.459 118.700 -0.347 0.000 2.312 108 N HA 0.681 5.415 4.740 -0.010 0.000 0.296 108 N C -2.670 172.494 175.510 -0.577 0.000 1.193 108 N CA -1.736 50.929 53.050 -0.640 0.000 0.773 108 N CB 2.033 39.940 38.487 -0.968 0.000 1.435 108 N HN 0.149 nan 8.380 nan 0.000 0.484 109 P HA 0.143 nan 4.420 nan 0.000 0.255 109 P C -0.565 176.594 177.300 -0.236 0.000 1.248 109 P CA 0.093 62.935 63.100 -0.430 0.000 0.807 109 P CB 0.114 31.579 31.700 -0.391 0.000 1.150 110 W N 1.324 122.605 121.300 -0.032 0.000 2.129 110 W HA 0.139 4.793 4.660 -0.011 0.000 0.349 110 W C 0.686 177.219 176.519 0.023 0.000 1.279 110 W CA 0.235 57.579 57.345 -0.001 0.000 1.306 110 W CB -0.540 28.930 29.460 0.017 0.000 1.140 110 W HN 0.080 nan 8.180 nan 0.000 0.613 111 D N -0.224 120.340 120.400 0.274 0.000 2.772 111 D HA -0.156 4.478 4.640 -0.010 0.000 0.233 111 D C 1.173 177.539 176.300 0.112 0.000 1.143 111 D CA 1.950 56.049 54.000 0.165 0.000 0.700 111 D CB -1.481 39.425 40.800 0.178 0.000 1.076 111 D HN 0.813 nan 8.370 nan 0.000 0.430 112 G N -0.819 108.037 108.800 0.093 0.000 2.205 112 G HA2 -0.392 3.562 3.960 -0.010 0.000 0.261 112 G HA3 -0.392 3.562 3.960 -0.010 0.000 0.261 112 G C 0.322 175.239 174.900 0.027 0.000 0.980 112 G CA 0.675 45.807 45.100 0.054 0.000 0.632 112 G HN 0.517 nan 8.290 nan 0.000 0.533 113 K N 1.608 122.021 120.400 0.021 0.000 2.401 113 K HA 0.465 4.780 4.320 -0.010 0.000 0.278 113 K C 1.107 177.672 176.600 -0.060 0.000 1.018 113 K CA 0.412 56.680 56.287 -0.032 0.000 0.981 113 K CB 1.034 33.491 32.500 -0.071 0.000 0.933 113 K HN 0.479 nan 8.250 nan 0.000 0.477 114 S N 2.420 118.080 115.700 -0.068 0.000 2.566 114 S HA 0.304 4.768 4.470 -0.010 0.000 0.277 114 S C 0.658 175.182 174.600 -0.125 0.000 1.150 114 S CA -0.861 57.291 58.200 -0.081 0.000 1.032 114 S CB 0.292 63.462 63.200 -0.049 0.000 1.157 114 S HN 0.548 nan 8.310 nan 0.000 0.507 115 L N 0.428 121.581 121.223 -0.116 0.000 2.984 115 L HA 0.334 4.669 4.340 -0.010 0.000 0.246 115 L C 0.098 176.930 176.870 -0.064 0.000 1.268 115 L CA -0.224 54.552 54.840 -0.107 0.000 1.054 115 L CB -0.230 41.758 42.059 -0.117 0.000 1.393 115 L HN 0.518 nan 8.230 nan 0.000 0.532 116 K N 0.686 121.053 120.400 -0.054 0.000 2.319 116 K HA 0.105 4.419 4.320 -0.010 0.000 0.265 116 K C -1.410 175.162 176.600 -0.047 0.000 1.000 116 K CA -1.542 54.723 56.287 -0.037 0.000 0.943 116 K CB 0.600 33.084 32.500 -0.028 0.000 0.950 116 K HN -0.208 nan 8.250 nan 0.000 0.485 117 P HA -0.306 nan 4.420 nan 0.000 0.219 117 P C 1.055 178.315 177.300 -0.066 0.000 1.161 117 P CA 2.336 65.398 63.100 -0.064 0.000 0.909 117 P CB -0.140 31.512 31.700 -0.079 0.000 0.793 118 D N -0.998 119.367 120.400 -0.059 0.000 2.123 118 D HA -0.212 4.422 4.640 -0.010 0.000 0.196 118 D C 2.151 178.411 176.300 -0.067 0.000 0.992 118 D CA 1.922 55.888 54.000 -0.058 0.000 0.833 118 D CB -1.305 39.468 40.800 -0.044 0.000 0.954 118 D HN 0.236 nan 8.370 nan 0.000 0.455 119 S N -0.924 114.732 115.700 -0.074 0.000 2.368 119 S HA -0.100 4.364 4.470 -0.010 0.000 0.224 119 S C 2.303 176.829 174.600 -0.124 0.000 1.029 119 S CA 1.637 59.774 58.200 -0.105 0.000 0.988 119 S CB -0.293 62.843 63.200 -0.107 0.000 0.838 119 S HN 0.440 nan 8.310 nan 0.000 0.462 120 V N 2.490 122.356 119.914 -0.081 0.000 2.295 120 V HA -0.144 3.970 4.120 -0.010 0.000 0.246 120 V C 2.701 178.763 176.094 -0.054 0.000 1.049 120 V CA 2.250 64.535 62.300 -0.025 0.000 1.024 120 V CB -0.851 30.987 31.823 0.024 0.000 0.648 120 V HN 0.524 nan 8.190 nan 0.000 0.447 121 R N 0.012 120.465 120.500 -0.078 0.000 2.073 121 R HA -0.189 4.145 4.340 -0.010 0.000 0.234 121 R C 2.602 178.846 176.300 -0.094 0.000 1.134 121 R CA 2.030 58.072 56.100 -0.097 0.000 0.952 121 R CB -0.516 29.733 30.300 -0.085 0.000 0.850 121 R HN 0.458 nan 8.270 nan 0.000 0.433 122 S N 0.010 115.659 115.700 -0.086 0.000 2.356 122 S HA -0.167 4.297 4.470 -0.010 0.000 0.223 122 S C 1.910 176.464 174.600 -0.077 0.000 1.032 122 S CA 1.396 59.556 58.200 -0.067 0.000 1.005 122 S CB -0.079 63.082 63.200 -0.064 0.000 0.867 122 S HN 0.493 nan 8.310 nan 0.000 0.449 123 Q N -0.068 119.613 119.800 -0.198 0.000 2.084 123 Q HA -0.088 4.247 4.340 -0.010 0.000 0.202 123 Q C 2.209 178.198 176.000 -0.019 0.000 0.978 123 Q CA 1.477 57.073 55.803 -0.345 0.000 0.844 123 Q CB -0.318 28.015 28.738 -0.676 0.000 0.898 123 Q HN 0.465 nan 8.270 nan 0.000 0.426 124 L N 1.293 122.471 121.223 -0.075 0.000 2.027 124 L HA -0.162 4.172 4.340 -0.010 0.000 0.206 124 L C 1.820 178.650 176.870 -0.068 0.000 1.074 124 L CA 1.858 56.605 54.840 -0.154 0.000 0.745 124 L CB -0.401 41.350 42.059 -0.513 0.000 0.898 124 L HN 0.139 nan 8.230 nan 0.000 0.433 125 E N -1.149 119.016 120.200 -0.058 0.000 2.110 125 E HA -0.200 4.144 4.350 -0.010 0.000 0.193 125 E C 1.917 178.536 176.600 0.032 0.000 0.988 125 E CA 1.732 58.118 56.400 -0.023 0.000 0.804 125 E CB -0.186 29.497 29.700 -0.029 0.000 0.745 125 E HN 0.550 nan 8.360 nan 0.000 0.458 126 T N 0.421 115.031 114.554 0.093 0.000 2.746 126 T HA -0.115 4.230 4.350 -0.010 0.000 0.267 126 T C 2.130 176.908 174.700 0.131 0.000 1.039 126 T CA 1.236 63.425 62.100 0.148 0.000 1.142 126 T CB -0.153 68.903 68.868 0.314 0.000 0.866 126 T HN 0.041 nan 8.240 nan 0.000 0.444 127 S N 1.293 117.099 115.700 0.177 0.000 2.368 127 S HA 0.015 4.479 4.470 -0.010 0.000 0.225 127 S C 2.024 176.663 174.600 0.064 0.000 1.030 127 S CA 0.866 59.144 58.200 0.131 0.000 0.999 127 S CB -0.473 62.832 63.200 0.176 0.000 0.844 127 S HN 0.353 nan 8.310 nan 0.000 0.459 128 L N 1.181 122.429 121.223 0.041 0.000 2.046 128 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 128 L C 2.687 179.568 176.870 0.019 0.000 1.077 128 L CA 1.143 55.995 54.840 0.019 0.000 0.747 128 L CB -0.507 41.549 42.059 -0.005 0.000 0.896 128 L HN 0.184 nan 8.230 nan 0.000 0.432 129 K N -0.327 120.086 120.400 0.021 0.000 2.057 129 K HA -0.111 4.203 4.320 -0.010 0.000 0.206 129 K C 2.129 178.737 176.600 0.015 0.000 1.050 129 K CA 1.234 57.531 56.287 0.016 0.000 0.935 129 K CB -0.456 32.055 32.500 0.019 0.000 0.715 129 K HN 0.410 nan 8.250 nan 0.000 0.439 130 R N 0.245 120.755 120.500 0.017 0.000 2.075 130 R HA 0.086 4.421 4.340 -0.010 0.000 0.232 130 R C 2.395 178.702 176.300 0.011 0.000 1.126 130 R CA 1.473 57.577 56.100 0.006 0.000 0.963 130 R CB -0.430 29.865 30.300 -0.008 0.000 0.858 130 R HN 0.226 nan 8.270 nan 0.000 0.435 131 L N 1.055 122.290 121.223 0.020 0.000 2.552 131 L HA -0.031 4.304 4.340 -0.010 0.000 0.227 131 L C 0.176 177.059 176.870 0.021 0.000 1.146 131 L CA 0.362 55.216 54.840 0.024 0.000 0.858 131 L CB -0.331 41.749 42.059 0.035 0.000 0.969 131 L HN 0.258 nan 8.230 nan 0.000 0.451 132 Q N -0.219 119.591 119.800 0.016 0.000 2.452 132 Q HA -0.230 4.104 4.340 -0.010 0.000 0.318 132 Q C -0.327 175.681 176.000 0.013 0.000 1.386 132 Q CA 0.620 56.431 55.803 0.013 0.000 0.872 132 Q CB -2.171 26.574 28.738 0.012 0.000 1.151 132 Q HN 0.673 nan 8.270 nan 0.000 0.417 133 C N -3.367 115.941 119.300 0.014 0.000 2.985 133 C HA 0.684 5.138 4.460 -0.010 0.000 0.314 133 C C -1.746 173.247 174.990 0.005 0.000 1.215 133 C CA -1.468 57.558 59.018 0.013 0.000 1.414 133 C CB 1.926 29.680 27.740 0.023 0.000 1.842 133 C HN 0.184 nan 8.230 nan 0.000 0.477 134 P HA 0.036 nan 4.420 nan 0.000 0.224 134 P C -0.173 177.116 177.300 -0.018 0.000 1.157 134 P CA 1.316 64.408 63.100 -0.014 0.000 0.799 134 P CB 0.187 31.877 31.700 -0.018 0.000 0.809 135 Q N -0.796 119.004 119.800 -0.001 0.000 2.426 135 Q HA 0.499 4.834 4.340 -0.010 0.000 0.278 135 Q C -1.114 174.914 176.000 0.047 0.000 1.007 135 Q CA -1.111 54.699 55.803 0.011 0.000 0.850 135 Q CB 2.141 30.872 28.738 -0.011 0.000 1.427 135 Q HN -0.130 nan 8.270 nan 0.000 0.391 136 V N -0.687 119.278 119.914 0.084 0.000 2.716 136 V HA 0.379 4.493 4.120 -0.010 0.000 0.304 136 V C 0.078 176.256 176.094 0.140 0.000 1.053 136 V CA -0.298 62.068 62.300 0.109 0.000 0.984 136 V CB 1.618 33.514 31.823 0.121 0.000 1.021 136 V HN 0.965 nan 8.190 nan 0.000 0.467 137 D N 1.040 121.510 120.400 0.117 0.000 2.234 137 D HA 0.116 4.750 4.640 -0.010 0.000 0.205 137 D C 0.101 176.467 176.300 0.110 0.000 0.962 137 D CA 1.320 55.387 54.000 0.112 0.000 0.855 137 D CB 0.633 41.491 40.800 0.097 0.000 0.951 137 D HN 0.419 nan 8.370 nan 0.000 0.500 138 L N 0.191 121.461 121.223 0.078 0.000 2.516 138 L HA 0.369 4.704 4.340 -0.010 0.000 0.267 138 L C -1.946 174.873 176.870 -0.084 0.000 0.957 138 L CA -0.848 53.954 54.840 -0.064 0.000 0.860 138 L CB 2.076 44.040 42.059 -0.158 0.000 1.265 138 L HN -0.274 nan 8.230 nan 0.000 0.403 139 F N 5.168 124.849 119.950 -0.449 0.000 2.449 139 F HA 0.630 5.152 4.527 -0.008 0.000 0.342 139 F C -1.445 174.004 175.800 -0.585 0.000 1.127 139 F CA -0.606 57.071 58.000 -0.537 0.000 0.975 139 F CB 1.024 39.466 39.000 -0.930 0.000 1.146 139 F HN 0.425 nan 8.300 nan 0.000 0.444 140 Y N 5.328 125.074 120.300 -0.923 0.000 2.387 140 Y HA 0.519 5.063 4.550 -0.010 0.000 0.330 140 Y C -0.261 175.024 175.900 -1.025 0.000 1.133 140 Y CA -0.959 56.648 58.100 -0.821 0.000 1.152 140 Y CB 1.388 39.517 38.460 -0.551 0.000 1.215 140 Y HN 0.361 nan 8.280 nan 0.000 0.466 141 L N 3.187 124.119 121.223 -0.486 0.000 2.325 141 L HA 0.175 4.509 4.340 -0.010 0.000 0.284 141 L C 1.199 178.009 176.870 -0.100 0.000 1.089 141 L CA 0.027 54.688 54.840 -0.299 0.000 0.836 141 L CB 0.382 42.344 42.059 -0.162 0.000 1.184 141 L HN 0.869 nan 8.230 nan 0.000 0.444 142 H N 3.082 121.965 119.070 -0.311 0.000 2.395 142 H HA 0.173 4.723 4.556 -0.010 0.000 0.299 142 H C 0.544 175.726 175.328 -0.243 0.000 1.070 142 H CA 0.655 56.508 56.048 -0.324 0.000 1.356 142 H CB 0.530 30.023 29.762 -0.449 0.000 1.401 142 H HN 0.746 nan 8.280 nan 0.000 0.524 143 A N -0.183 122.519 122.820 -0.196 0.000 2.608 143 A HA 0.409 4.723 4.320 -0.010 0.000 0.292 143 A C -2.771 174.488 177.584 -0.541 0.000 1.066 143 A CA -1.443 50.423 52.037 -0.285 0.000 0.676 143 A CB 0.986 19.915 19.000 -0.118 0.000 1.277 143 A HN -0.017 nan 8.150 nan 0.000 0.413 144 P HA 0.214 nan 4.420 nan 0.000 0.266 144 P C -1.048 175.856 177.300 -0.659 0.000 1.195 144 P CA 0.403 62.873 63.100 -1.049 0.000 0.768 144 P CB 0.480 31.400 31.700 -1.300 0.000 0.838 145 D N 1.421 121.549 120.400 -0.453 0.000 2.467 145 D HA 0.066 4.700 4.640 -0.010 0.000 0.220 145 D C 0.621 176.776 176.300 -0.241 0.000 1.103 145 D CA -0.205 53.621 54.000 -0.290 0.000 0.886 145 D CB -0.002 40.700 40.800 -0.164 0.000 1.025 145 D HN 0.351 nan 8.370 nan 0.000 0.514 146 H N 1.991 121.040 119.070 -0.036 0.000 2.556 146 H HA 0.102 4.653 4.556 -0.009 0.000 0.268 146 H C 1.637 176.975 175.328 0.017 0.000 0.996 146 H CA 0.717 56.763 56.048 -0.003 0.000 1.157 146 H CB 0.502 30.270 29.762 0.009 0.000 1.355 146 H HN 0.497 nan 8.280 nan 0.000 0.597 147 G N 0.057 108.908 108.800 0.086 0.000 3.042 147 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.212 147 G HA3 -0.023 3.931 3.960 -0.010 0.000 0.212 147 G C 0.207 175.132 174.900 0.043 0.000 1.166 147 G CA 0.070 45.208 45.100 0.064 0.000 0.767 147 G HN 0.134 nan 8.290 nan 0.000 0.546 148 T N 2.104 116.676 114.554 0.029 0.000 2.840 148 T HA 0.468 4.812 4.350 -0.010 0.000 0.287 148 T C -2.833 171.892 174.700 0.042 0.000 0.991 148 T CA -0.978 61.136 62.100 0.025 0.000 0.964 148 T CB 2.591 71.458 68.868 -0.001 0.000 0.954 148 T HN -0.171 nan 8.240 nan 0.000 0.438 149 P HA 0.085 nan 4.420 nan 0.000 0.264 149 P C 1.081 178.427 177.300 0.077 0.000 1.193 149 P CA -0.206 62.938 63.100 0.074 0.000 0.763 149 P CB 0.657 32.403 31.700 0.076 0.000 0.810 150 V N 3.368 123.333 119.914 0.086 0.000 2.594 150 V HA -0.241 3.874 4.120 -0.010 0.000 0.253 150 V C 2.085 178.247 176.094 0.113 0.000 1.069 150 V CA 2.116 64.467 62.300 0.085 0.000 1.082 150 V CB -0.756 31.118 31.823 0.085 0.000 0.680 150 V HN 0.637 nan 8.190 nan 0.000 0.469 151 E N -0.382 119.906 120.200 0.145 0.000 2.110 151 E HA -0.264 4.081 4.350 -0.010 0.000 0.193 151 E C 2.109 178.858 176.600 0.248 0.000 0.988 151 E CA 1.701 58.248 56.400 0.244 0.000 0.804 151 E CB -0.102 29.720 29.700 0.202 0.000 0.745 151 E HN 0.760 nan 8.360 nan 0.000 0.458 152 E N -0.470 119.823 120.200 0.156 0.000 2.023 152 E HA -0.176 4.168 4.350 -0.010 0.000 0.196 152 E C 2.144 178.779 176.600 0.057 0.000 1.003 152 E CA 1.821 58.290 56.400 0.116 0.000 0.809 152 E CB -0.096 29.647 29.700 0.072 0.000 0.755 152 E HN 0.253 nan 8.360 nan 0.000 0.449 153 T N 1.736 116.313 114.554 0.038 0.000 2.665 153 T HA -0.178 4.166 4.350 -0.010 0.000 0.268 153 T C 1.976 176.663 174.700 -0.022 0.000 1.035 153 T CA 1.126 63.226 62.100 0.000 0.000 1.151 153 T CB -0.298 68.569 68.868 -0.000 0.000 0.862 153 T HN 0.087 nan 8.240 nan 0.000 0.438 154 L N -0.212 121.013 121.223 0.004 0.000 2.141 154 L HA -0.091 4.243 4.340 -0.010 0.000 0.209 154 L C 2.538 179.183 176.870 -0.376 0.000 1.094 154 L CA 1.406 56.218 54.840 -0.047 0.000 0.763 154 L CB -0.678 41.482 42.059 0.168 0.000 0.908 154 L HN 0.465 nan 8.230 nan 0.000 0.437 155 H N -0.003 118.676 119.070 -0.650 0.000 2.353 155 H HA -0.182 4.369 4.556 -0.010 0.000 0.300 155 H C 2.255 177.280 175.328 -0.506 0.000 1.090 155 H CA 0.976 56.441 56.048 -0.972 0.000 1.327 155 H CB 0.363 29.852 29.762 -0.455 0.000 1.383 155 H HN 0.368 nan 8.280 nan 0.000 0.508 156 A N 0.300 122.984 122.820 -0.228 0.000 1.877 156 A HA -0.198 4.116 4.320 -0.010 0.000 0.216 156 A C 2.719 180.247 177.584 -0.094 0.000 1.186 156 A CA 1.478 53.405 52.037 -0.183 0.000 0.620 156 A CB -1.162 17.776 19.000 -0.103 0.000 0.822 156 A HN 0.644 nan 8.150 nan 0.000 0.443 157 C N -1.175 118.110 119.300 -0.025 0.000 2.429 157 C HA -0.102 4.352 4.460 -0.010 0.000 0.277 157 C C 2.832 177.905 174.990 0.138 0.000 1.262 157 C CA 1.363 60.488 59.018 0.177 0.000 1.733 157 C CB -1.162 26.679 27.740 0.168 0.000 2.010 157 C HN 0.784 nan 8.230 nan 0.000 0.483 158 Q N 1.627 121.347 119.800 -0.132 0.000 2.030 158 Q HA -0.197 4.138 4.340 -0.010 0.000 0.204 158 Q C 2.512 178.438 176.000 -0.125 0.000 0.986 158 Q CA 2.712 58.397 55.803 -0.196 0.000 0.843 158 Q CB -0.552 27.785 28.738 -0.667 0.000 0.904 158 Q HN 0.512 nan 8.270 nan 0.000 0.420 159 R N -0.433 119.963 120.500 -0.173 0.000 2.083 159 R HA -0.030 4.304 4.340 -0.010 0.000 0.237 159 R C 2.484 178.699 176.300 -0.141 0.000 1.137 159 R CA 1.640 57.647 56.100 -0.154 0.000 0.951 159 R CB -1.252 28.921 30.300 -0.211 0.000 0.851 159 R HN 0.601 nan 8.270 nan 0.000 0.434 160 L N -0.506 120.655 121.223 -0.102 0.000 2.131 160 L HA -0.079 4.255 4.340 -0.010 0.000 0.210 160 L C 2.749 179.422 176.870 -0.328 0.000 1.092 160 L CA 2.099 56.870 54.840 -0.115 0.000 0.759 160 L CB -0.671 41.417 42.059 0.049 0.000 0.903 160 L HN 0.465 nan 8.230 nan 0.000 0.435 161 H N -0.009 118.703 119.070 -0.596 0.000 2.357 161 H HA -0.140 4.411 4.556 -0.009 0.000 0.301 161 H C 2.317 177.395 175.328 -0.416 0.000 1.082 161 H CA 1.469 57.009 56.048 -0.847 0.000 1.342 161 H CB 0.146 29.455 29.762 -0.754 0.000 1.389 161 H HN 0.222 nan 8.280 nan 0.000 0.511 162 Q N 0.461 120.069 119.800 -0.320 0.000 2.135 162 Q HA -0.174 4.160 4.340 -0.010 0.000 0.204 162 Q C 1.801 177.642 176.000 -0.265 0.000 0.981 162 Q CA 1.669 57.314 55.803 -0.264 0.000 0.856 162 Q CB -0.129 28.531 28.738 -0.129 0.000 0.902 162 Q HN 0.739 nan 8.270 nan 0.000 0.425 163 E N -0.409 119.642 120.200 -0.248 0.000 2.482 163 E HA 0.056 4.400 4.350 -0.010 0.000 0.196 163 E C 0.734 177.199 176.600 -0.225 0.000 1.047 163 E CA 0.308 56.588 56.400 -0.200 0.000 0.869 163 E CB 0.085 29.688 29.700 -0.162 0.000 0.836 163 E HN 0.525 nan 8.360 nan 0.000 0.520 164 G N 1.950 110.553 108.800 -0.329 0.000 2.160 164 G HA2 -0.292 3.663 3.960 -0.010 0.000 0.244 164 G HA3 -0.292 3.663 3.960 -0.010 0.000 0.244 164 G C 0.830 175.595 174.900 -0.224 0.000 1.022 164 G CA 0.388 45.308 45.100 -0.300 0.000 0.741 164 G HN 0.123 nan 8.290 nan 0.000 0.508 165 K N -1.012 119.241 120.400 -0.245 0.000 2.305 165 K HA 0.233 4.548 4.320 -0.010 0.000 0.199 165 K C 0.815 177.413 176.600 -0.002 0.000 1.047 165 K CA 1.293 57.505 56.287 -0.125 0.000 0.976 165 K CB 0.137 32.569 32.500 -0.112 0.000 0.765 165 K HN 0.945 nan 8.250 nan 0.000 0.474 166 F N -3.940 115.966 119.950 -0.073 0.000 2.654 166 F HA 0.310 4.831 4.527 -0.009 0.000 0.308 166 F C 0.517 176.392 175.800 0.125 0.000 1.108 166 F CA -1.210 56.791 58.000 0.001 0.000 0.957 166 F CB 0.611 39.605 39.000 -0.010 0.000 1.309 166 F HN -0.378 nan 8.300 nan 0.000 0.446 167 V N 0.048 120.138 119.914 0.293 0.000 2.341 167 V HA 0.137 4.251 4.120 -0.010 0.000 0.240 167 V C 0.493 176.756 176.094 0.281 0.000 1.035 167 V CA 1.027 63.464 62.300 0.229 0.000 1.033 167 V CB -0.315 31.591 31.823 0.139 0.000 0.678 167 V HN 0.786 nan 8.190 nan 0.000 0.464 168 E N -0.041 120.328 120.200 0.281 0.000 2.207 168 E HA 0.499 4.843 4.350 -0.010 0.000 0.270 168 E C -1.442 175.222 176.600 0.106 0.000 0.927 168 E CA -0.768 55.716 56.400 0.140 0.000 0.799 168 E CB 2.458 32.160 29.700 0.003 0.000 1.172 168 E HN 0.119 nan 8.360 nan 0.000 0.404 169 L N 1.684 122.902 121.223 -0.008 0.000 2.307 169 L HA 0.611 4.945 4.340 -0.010 0.000 0.282 169 L C -0.225 176.434 176.870 -0.352 0.000 1.051 169 L CA 0.108 54.822 54.840 -0.210 0.000 0.804 169 L CB 1.372 43.384 42.059 -0.079 0.000 1.197 169 L HN 0.561 nan 8.230 nan 0.000 0.431 170 G N 4.931 113.396 108.800 -0.559 0.000 2.533 170 G HA2 0.673 4.627 3.960 -0.010 0.000 0.304 170 G HA3 0.673 4.627 3.960 -0.010 0.000 0.304 170 G C -1.642 173.077 174.900 -0.303 0.000 1.263 170 G CA -0.730 44.034 45.100 -0.560 0.000 0.964 170 G HN 0.627 nan 8.290 nan 0.000 0.479 171 L N 0.279 121.392 121.223 -0.183 0.000 2.341 171 L HA 0.769 5.103 4.340 -0.010 0.000 0.267 171 L C 0.019 176.684 176.870 -0.343 0.000 1.009 171 L CA -0.929 53.752 54.840 -0.265 0.000 0.819 171 L CB 2.356 44.167 42.059 -0.414 0.000 1.323 171 L HN 0.536 nan 8.230 nan 0.000 0.425 172 S N 1.118 116.702 115.700 -0.195 0.000 2.548 172 S HA 0.429 4.893 4.470 -0.010 0.000 0.276 172 S C -0.203 174.449 174.600 0.087 0.000 1.129 172 S CA -0.479 57.568 58.200 -0.256 0.000 0.931 172 S CB 0.834 63.896 63.200 -0.230 0.000 1.068 172 S HN 0.778 nan 8.310 nan 0.000 0.480 173 N N 1.149 119.976 118.700 0.211 0.000 2.800 173 N HA -0.170 4.564 4.740 -0.010 0.000 0.250 173 N C -1.214 174.466 175.510 0.282 0.000 1.078 173 N CA 1.040 54.304 53.050 0.357 0.000 0.804 173 N CB -1.719 36.906 38.487 0.230 0.000 1.135 173 N HN 0.657 nan 8.380 nan 0.000 0.565 174 Y N 0.655 121.143 120.300 0.313 0.000 2.310 174 Y HA 0.537 5.081 4.550 -0.010 0.000 0.326 174 Y C 1.193 177.294 175.900 0.335 0.000 1.151 174 Y CA -0.280 57.950 58.100 0.217 0.000 1.195 174 Y CB 0.963 39.491 38.460 0.112 0.000 1.210 174 Y HN 0.149 nan 8.280 nan 0.000 0.483 175 A N 1.284 124.138 122.820 0.055 0.000 2.406 175 A HA 0.170 4.485 4.320 -0.010 0.000 0.243 175 A C 1.467 179.066 177.584 0.025 0.000 1.082 175 A CA 0.170 52.099 52.037 -0.181 0.000 0.786 175 A CB -0.045 18.395 19.000 -0.933 0.000 1.029 175 A HN 0.994 nan 8.150 nan 0.000 0.495 176 S N 1.248 117.088 115.700 0.234 0.000 2.392 176 S HA -0.225 4.239 4.470 -0.010 0.000 0.232 176 S C 1.654 176.361 174.600 0.178 0.000 1.041 176 S CA 1.962 60.288 58.200 0.210 0.000 1.026 176 S CB -0.778 62.566 63.200 0.239 0.000 0.845 176 S HN 1.051 nan 8.310 nan 0.000 0.465 177 W N 1.690 123.036 121.300 0.076 0.000 2.467 177 W HA 0.171 4.825 4.660 -0.009 0.000 0.275 177 W C 1.396 177.952 176.519 0.062 0.000 1.239 177 W CA 0.749 58.125 57.345 0.052 0.000 1.266 177 W CB -0.694 28.769 29.460 0.004 0.000 1.112 177 W HN 0.405 nan 8.180 nan 0.000 0.576 178 E N 1.215 121.157 120.200 -0.430 0.000 2.112 178 E HA -0.118 4.226 4.350 -0.010 0.000 0.190 178 E C 2.440 178.983 176.600 -0.094 0.000 0.979 178 E CA 1.235 57.431 56.400 -0.340 0.000 0.814 178 E CB -0.175 29.254 29.700 -0.452 0.000 0.762 178 E HN 0.055 nan 8.360 nan 0.000 0.460 179 V N 1.737 121.632 119.914 -0.031 0.000 2.295 179 V HA -0.291 3.823 4.120 -0.010 0.000 0.246 179 V C 2.402 178.365 176.094 -0.218 0.000 1.049 179 V CA 1.953 64.216 62.300 -0.061 0.000 1.024 179 V CB -0.787 31.093 31.823 0.094 0.000 0.648 179 V HN 0.302 nan 8.190 nan 0.000 0.447 180 A N -0.201 122.543 122.820 -0.127 0.000 1.877 180 A HA -0.297 4.017 4.320 -0.010 0.000 0.216 180 A C 2.303 179.759 177.584 -0.214 0.000 1.186 180 A CA 2.100 53.993 52.037 -0.239 0.000 0.620 180 A CB -0.607 18.521 19.000 0.213 0.000 0.822 180 A HN 0.648 nan 8.150 nan 0.000 0.443 181 E N -0.196 119.987 120.200 -0.027 0.000 2.070 181 E HA -0.220 4.125 4.350 -0.010 0.000 0.197 181 E C 1.896 178.454 176.600 -0.070 0.000 1.004 181 E CA 1.571 57.975 56.400 0.008 0.000 0.805 181 E CB -0.278 29.481 29.700 0.098 0.000 0.744 181 E HN 0.646 nan 8.360 nan 0.000 0.451 182 I N 0.514 121.012 120.570 -0.119 0.000 2.163 182 I HA -0.372 3.792 4.170 -0.010 0.000 0.243 182 I C 2.628 178.644 176.117 -0.168 0.000 1.085 182 I CA 1.081 62.303 61.300 -0.130 0.000 1.347 182 I CB -0.245 37.638 38.000 -0.194 0.000 1.044 182 I HN 0.387 nan 8.210 nan 0.000 0.408 183 C N 0.112 119.210 119.300 -0.338 0.000 2.429 183 C HA -0.155 4.299 4.460 -0.010 0.000 0.277 183 C C 2.995 177.859 174.990 -0.211 0.000 1.262 183 C CA 1.583 60.368 59.018 -0.389 0.000 1.733 183 C CB -1.155 25.998 27.740 -0.979 0.000 2.010 183 C HN 0.527 nan 8.230 nan 0.000 0.483 184 T N 1.527 115.966 114.554 -0.191 0.000 2.746 184 T HA -0.123 4.221 4.350 -0.010 0.000 0.267 184 T C 1.720 176.387 174.700 -0.055 0.000 1.039 184 T CA 1.216 63.303 62.100 -0.022 0.000 1.142 184 T CB -0.326 68.566 68.868 0.039 0.000 0.866 184 T HN 0.454 nan 8.240 nan 0.000 0.444 185 L N 0.477 121.654 121.223 -0.077 0.000 2.017 185 L HA -0.140 4.194 4.340 -0.010 0.000 0.208 185 L C 2.933 179.682 176.870 -0.203 0.000 1.073 185 L CA 1.100 55.868 54.840 -0.121 0.000 0.745 185 L CB -0.691 41.331 42.059 -0.062 0.000 0.894 185 L HN 0.384 nan 8.230 nan 0.000 0.432 186 C N -0.367 118.883 119.300 -0.085 0.000 2.429 186 C HA -0.157 4.298 4.460 -0.010 0.000 0.277 186 C C 2.793 177.726 174.990 -0.096 0.000 1.262 186 C CA 0.570 59.575 59.018 -0.021 0.000 1.733 186 C CB -0.752 27.049 27.740 0.100 0.000 2.010 186 C HN 0.422 nan 8.230 nan 0.000 0.483 187 K N 1.412 121.774 120.400 -0.062 0.000 2.009 187 K HA -0.173 4.142 4.320 -0.010 0.000 0.210 187 K C 2.307 178.843 176.600 -0.107 0.000 1.049 187 K CA 2.067 58.328 56.287 -0.044 0.000 0.929 187 K CB -0.429 32.079 32.500 0.013 0.000 0.714 187 K HN 0.655 nan 8.250 nan 0.000 0.440 188 S N 0.988 116.600 115.700 -0.148 0.000 2.406 188 S HA -0.066 4.399 4.470 -0.010 0.000 0.228 188 S C 1.489 175.920 174.600 -0.283 0.000 1.020 188 S CA 1.032 59.129 58.200 -0.172 0.000 0.965 188 S CB -0.143 62.970 63.200 -0.144 0.000 0.798 188 S HN 0.192 nan 8.310 nan 0.000 0.488 189 N N 1.455 119.857 118.700 -0.496 0.000 2.412 189 N HA 0.208 4.942 4.740 -0.010 0.000 0.184 189 N C 1.202 176.350 175.510 -0.603 0.000 1.101 189 N CA 0.766 53.340 53.050 -0.794 0.000 0.881 189 N CB -0.053 37.337 38.487 -1.829 0.000 0.969 189 N HN 0.681 nan 8.380 nan 0.000 0.459 190 G N -0.078 108.537 108.800 -0.309 0.000 2.198 190 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.260 190 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.260 190 G C -0.447 174.525 174.900 0.120 0.000 1.025 190 G CA -0.083 44.972 45.100 -0.074 0.000 0.769 190 G HN 0.150 nan 8.290 nan 0.000 0.507 191 W N -0.603 120.691 121.300 -0.010 0.000 2.332 191 W HA 0.677 5.331 4.660 -0.010 0.000 0.351 191 W C 1.025 177.533 176.519 -0.017 0.000 1.195 191 W CA -2.580 54.764 57.345 -0.001 0.000 1.334 191 W CB 0.226 29.686 29.460 0.001 0.000 1.206 191 W HN 0.165 nan 8.180 nan 0.000 0.637 192 I N 2.883 123.578 120.570 0.208 0.000 2.741 192 I HA -0.130 4.035 4.170 -0.010 0.000 0.288 192 I C -0.259 175.891 176.117 0.056 0.000 1.192 192 I CA -0.093 61.224 61.300 0.030 0.000 1.426 192 I CB 0.191 38.071 38.000 -0.200 0.000 1.367 192 I HN 0.047 nan 8.210 nan 0.000 0.563 193 L N 10.257 131.491 121.223 0.018 0.000 2.395 193 L HA 0.423 4.757 4.340 -0.010 0.000 0.269 193 L C -1.915 174.931 176.870 -0.040 0.000 1.133 193 L CA -1.369 53.471 54.840 -0.001 0.000 0.812 193 L CB 0.292 42.355 42.059 0.007 0.000 1.125 193 L HN 0.499 nan 8.230 nan 0.000 0.452 194 P HA 0.151 nan 4.420 nan 0.000 0.271 194 P C -0.255 177.001 177.300 -0.073 0.000 1.218 194 P CA -0.221 62.815 63.100 -0.107 0.000 0.780 194 P CB 0.736 32.345 31.700 -0.150 0.000 0.901 195 T N -2.222 112.273 114.554 -0.099 0.000 3.004 195 T HA 0.278 4.623 4.350 -0.010 0.000 0.266 195 T C 0.348 174.985 174.700 -0.105 0.000 0.986 195 T CA -0.126 61.931 62.100 -0.071 0.000 0.902 195 T CB 0.028 68.858 68.868 -0.062 0.000 1.118 195 T HN 0.194 nan 8.240 nan 0.000 0.522 196 V N 1.291 121.102 119.914 -0.171 0.000 2.760 196 V HA 0.546 4.660 4.120 -0.010 0.000 0.309 196 V C -1.749 174.297 176.094 -0.081 0.000 1.077 196 V CA -1.382 60.776 62.300 -0.237 0.000 0.910 196 V CB 2.280 33.788 31.823 -0.525 0.000 1.008 196 V HN 0.429 nan 8.190 nan 0.000 0.424 197 Y N 3.199 123.443 120.300 -0.093 0.000 2.328 197 Y HA 0.534 5.079 4.550 -0.008 0.000 0.336 197 Y C 0.076 175.887 175.900 -0.149 0.000 0.960 197 Y CA -0.251 57.860 58.100 0.018 0.000 1.134 197 Y CB 1.702 40.265 38.460 0.171 0.000 1.166 197 Y HN 0.699 nan 8.280 nan 0.000 0.464 198 Q N 4.863 124.536 119.800 -0.212 0.000 2.340 198 Q HA 0.626 4.960 4.340 -0.010 0.000 0.259 198 Q C -0.960 175.032 176.000 -0.013 0.000 0.964 198 Q CA -0.604 55.080 55.803 -0.199 0.000 0.900 198 Q CB 1.090 29.628 28.738 -0.332 0.000 1.228 198 Q HN 0.950 nan 8.270 nan 0.000 0.449 199 G N 3.067 111.802 108.800 -0.109 0.000 2.642 199 G HA2 0.379 4.333 3.960 -0.010 0.000 0.293 199 G HA3 0.379 4.333 3.960 -0.010 0.000 0.293 199 G C -1.226 173.510 174.900 -0.273 0.000 1.341 199 G CA -0.926 44.324 45.100 0.250 0.000 0.916 199 G HN 0.676 nan 8.290 nan 0.000 0.474 200 M N 1.625 120.909 119.600 -0.526 0.000 2.268 200 M HA 0.409 4.883 4.480 -0.010 0.000 0.349 200 M C -1.603 174.775 176.300 0.129 0.000 1.485 200 M CA 0.044 55.020 55.300 -0.541 0.000 1.094 200 M CB 0.143 32.623 32.600 -0.199 0.000 1.843 200 M HN 0.550 nan 8.290 nan 0.000 0.460 201 Y N 5.519 125.826 120.300 0.011 0.000 2.357 201 Y HA 0.386 4.929 4.550 -0.010 0.000 0.319 201 Y C -1.635 174.319 175.900 0.091 0.000 1.225 201 Y CA -1.347 56.806 58.100 0.090 0.000 1.095 201 Y CB 0.970 39.589 38.460 0.264 0.000 1.302 201 Y HN 0.910 nan 8.280 nan 0.000 0.429 202 N N 2.047 120.664 118.700 -0.138 0.000 3.277 202 N HA 0.608 5.343 4.740 -0.010 0.000 0.278 202 N C -0.209 174.905 175.510 -0.659 0.000 1.544 202 N CA -0.387 52.479 53.050 -0.307 0.000 0.869 202 N CB 0.591 38.990 38.487 -0.148 0.000 1.584 202 N HN 0.466 nan 8.380 nan 0.000 0.564 203 A N -0.962 121.305 122.820 -0.923 0.000 2.070 203 A HA -0.036 4.278 4.320 -0.010 0.000 0.220 203 A C 1.343 178.428 177.584 -0.832 0.000 1.159 203 A CA 2.129 53.154 52.037 -1.686 0.000 0.656 203 A CB -1.216 16.724 19.000 -1.767 0.000 0.800 203 A HN 0.889 nan 8.150 nan 0.000 0.453 204 T N -4.576 109.765 114.554 -0.355 0.000 3.182 204 T HA 0.334 4.678 4.350 -0.010 0.000 0.277 204 T C 0.033 174.769 174.700 0.061 0.000 1.013 204 T CA 0.324 62.408 62.100 -0.026 0.000 0.900 204 T CB 0.102 69.003 68.868 0.055 0.000 1.098 204 T HN 0.063 nan 8.240 nan 0.000 0.543 205 T N 2.169 116.621 114.554 -0.170 0.000 3.103 205 T HA 0.415 4.759 4.350 -0.010 0.000 0.352 205 T C 0.145 174.681 174.700 -0.274 0.000 1.048 205 T CA -0.730 61.331 62.100 -0.065 0.000 1.175 205 T CB 0.953 69.938 68.868 0.194 0.000 1.029 205 T HN 0.214 nan 8.240 nan 0.000 0.498 206 R N 0.943 120.928 120.500 -0.858 0.000 2.629 206 R HA 0.221 4.555 4.340 -0.010 0.000 0.408 206 R C 1.773 177.776 176.300 -0.495 0.000 1.057 206 R CA -0.288 55.357 56.100 -0.758 0.000 1.119 206 R CB 0.523 30.043 30.300 -1.301 0.000 1.403 206 R HN 0.463 nan 8.270 nan 0.000 0.576 207 Q N 1.464 121.164 119.800 -0.167 0.000 2.135 207 Q HA -0.140 4.195 4.340 -0.010 0.000 0.204 207 Q C 1.930 177.832 176.000 -0.164 0.000 0.981 207 Q CA 2.101 57.949 55.803 0.075 0.000 0.856 207 Q CB 0.141 29.047 28.738 0.281 0.000 0.902 207 Q HN 0.338 nan 8.270 nan 0.000 0.425 208 V N -1.746 117.864 119.914 -0.506 0.000 2.568 208 V HA -0.244 3.870 4.120 -0.010 0.000 0.253 208 V C 1.585 176.948 176.094 -1.218 0.000 1.072 208 V CA 2.085 63.769 62.300 -1.027 0.000 1.084 208 V CB -0.750 30.334 31.823 -1.233 0.000 0.676 208 V HN 0.301 nan 8.190 nan 0.000 0.469 209 E N 0.655 120.192 120.200 -1.106 0.000 2.153 209 E HA -0.136 4.208 4.350 -0.010 0.000 0.194 209 E C 2.297 178.671 176.600 -0.377 0.000 0.988 209 E CA 1.781 57.640 56.400 -0.901 0.000 0.811 209 E CB -0.302 29.085 29.700 -0.521 0.000 0.746 209 E HN 0.737 nan 8.360 nan 0.000 0.466 210 T N 0.514 114.940 114.554 -0.213 0.000 2.732 210 T HA -0.075 4.269 4.350 -0.010 0.000 0.261 210 T C 1.579 176.265 174.700 -0.023 0.000 1.040 210 T CA 1.107 63.180 62.100 -0.046 0.000 1.145 210 T CB 0.005 68.901 68.868 0.047 0.000 0.866 210 T HN 0.168 nan 8.240 nan 0.000 0.427 211 E N -0.525 119.663 120.200 -0.021 0.000 2.414 211 E HA 0.225 4.569 4.350 -0.010 0.000 0.208 211 E C 1.853 178.460 176.600 0.011 0.000 0.820 211 E CA -0.108 56.316 56.400 0.039 0.000 1.143 211 E CB 0.067 29.843 29.700 0.127 0.000 1.150 211 E HN 0.115 nan 8.360 nan 0.000 0.540 212 L N 0.829 121.985 121.223 -0.112 0.000 2.005 212 L HA -0.070 4.264 4.340 -0.010 0.000 0.207 212 L C 1.962 178.815 176.870 -0.028 0.000 1.072 212 L CA 1.626 56.365 54.840 -0.169 0.000 0.744 212 L CB -0.370 41.338 42.059 -0.585 0.000 0.895 212 L HN -0.013 nan 8.230 nan 0.000 0.433 213 F N 0.404 120.144 119.950 -0.349 0.000 2.091 213 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 213 F C -0.122 175.590 175.800 -0.147 0.000 1.103 213 F CA 1.262 59.086 58.000 -0.293 0.000 1.228 213 F CB -2.664 36.129 39.000 -0.345 0.000 0.984 213 F HN 0.193 nan 8.300 nan 0.000 0.477 214 P HA -0.155 nan 4.420 nan 0.000 0.216 214 P C 2.163 179.491 177.300 0.047 0.000 1.150 214 P CA 1.600 64.725 63.100 0.041 0.000 0.837 214 P CB -0.267 31.450 31.700 0.027 0.000 0.786 215 C N -0.871 118.477 119.300 0.080 0.000 2.432 215 C HA -0.115 4.339 4.460 -0.010 0.000 0.277 215 C C 2.595 177.731 174.990 0.243 0.000 1.249 215 C CA 0.746 59.868 59.018 0.174 0.000 1.725 215 C CB -1.816 26.049 27.740 0.209 0.000 2.028 215 C HN 0.076 nan 8.230 nan 0.000 0.477 216 L N 0.394 121.700 121.223 0.138 0.000 2.046 216 L HA -0.140 4.194 4.340 -0.010 0.000 0.208 216 L C 2.994 179.885 176.870 0.035 0.000 1.077 216 L CA 1.785 56.691 54.840 0.109 0.000 0.747 216 L CB -0.829 41.243 42.059 0.021 0.000 0.896 216 L HN 0.363 nan 8.230 nan 0.000 0.432 217 R N -1.185 119.289 120.500 -0.044 0.000 2.096 217 R HA -0.189 4.145 4.340 -0.010 0.000 0.235 217 R C 2.392 178.637 176.300 -0.091 0.000 1.127 217 R CA 1.288 57.309 56.100 -0.132 0.000 0.968 217 R CB -0.594 29.628 30.300 -0.130 0.000 0.861 217 R HN 0.465 nan 8.270 nan 0.000 0.440 218 H N -0.287 118.683 119.070 -0.167 0.000 2.389 218 H HA -0.086 4.465 4.556 -0.008 0.000 0.299 218 H C 1.040 176.139 175.328 -0.382 0.000 1.081 218 H CA 1.414 57.275 56.048 -0.313 0.000 1.345 218 H CB 0.187 29.660 29.762 -0.481 0.000 1.393 218 H HN 0.126 nan 8.280 nan 0.000 0.520 219 F N -0.166 119.783 119.950 -0.001 0.000 2.765 219 F HA 0.233 4.753 4.527 -0.011 0.000 0.302 219 F C 1.759 177.516 175.800 -0.072 0.000 1.111 219 F CA 0.778 58.751 58.000 -0.044 0.000 1.359 219 F CB 0.446 39.479 39.000 0.054 0.000 1.097 219 F HN 0.329 nan 8.300 nan 0.000 0.577 220 G N 1.112 109.933 108.800 0.035 0.000 2.171 220 G HA2 -0.262 3.693 3.960 -0.010 0.000 0.238 220 G HA3 -0.262 3.693 3.960 -0.010 0.000 0.238 220 G C -0.396 174.511 174.900 0.012 0.000 1.039 220 G CA -0.425 44.667 45.100 -0.014 0.000 0.759 220 G HN 0.167 nan 8.290 nan 0.000 0.501 221 L N 0.920 122.166 121.223 0.038 0.000 2.289 221 L HA 0.619 4.954 4.340 -0.010 0.000 0.285 221 L C 1.307 178.188 176.870 0.020 0.000 1.049 221 L CA -0.893 53.971 54.840 0.040 0.000 0.804 221 L CB 1.163 43.286 42.059 0.106 0.000 1.195 221 L HN 0.463 nan 8.230 nan 0.000 0.428 222 R N 2.024 122.533 120.500 0.014 0.000 2.577 222 R HA 0.479 4.813 4.340 -0.010 0.000 0.269 222 R C -1.041 175.326 176.300 0.112 0.000 1.084 222 R CA -0.472 55.666 56.100 0.064 0.000 1.163 222 R CB 0.691 31.059 30.300 0.112 0.000 1.100 222 R HN 0.401 nan 8.270 nan 0.000 0.547 223 F N 1.580 121.552 119.950 0.036 0.000 2.493 223 F HA 0.388 4.910 4.527 -0.008 0.000 0.329 223 F C -1.468 174.558 175.800 0.377 0.000 1.126 223 F CA -1.049 57.018 58.000 0.111 0.000 0.937 223 F CB 1.304 40.240 39.000 -0.107 0.000 1.146 223 F HN 0.352 nan 8.300 nan 0.000 0.442 224 Y N 4.587 124.698 120.300 -0.316 0.000 2.331 224 Y HA 0.634 5.178 4.550 -0.010 0.000 0.338 224 Y C 0.196 175.845 175.900 -0.418 0.000 0.992 224 Y CA -1.969 56.016 58.100 -0.191 0.000 1.121 224 Y CB 1.181 39.620 38.460 -0.036 0.000 1.184 224 Y HN 0.713 nan 8.280 nan 0.000 0.469 225 A N 5.322 128.200 122.820 0.098 0.000 2.289 225 A HA 0.576 4.890 4.320 -0.010 0.000 0.298 225 A C -0.859 176.841 177.584 0.193 0.000 1.208 225 A CA -0.423 51.746 52.037 0.219 0.000 0.845 225 A CB -0.276 18.993 19.000 0.449 0.000 1.125 225 A HN 0.691 nan 8.150 nan 0.000 0.517 226 Y N 0.656 121.052 120.300 0.160 0.000 2.654 226 Y HA 0.536 5.080 4.550 -0.009 0.000 0.327 226 Y C 0.343 176.370 175.900 0.212 0.000 1.122 226 Y CA -1.518 56.669 58.100 0.145 0.000 1.227 226 Y CB 0.415 38.944 38.460 0.115 0.000 1.370 226 Y HN 0.815 nan 8.280 nan 0.000 0.528 227 N N 0.774 119.788 118.700 0.523 0.000 2.716 227 N HA -0.166 4.568 4.740 -0.010 0.000 0.250 227 N C -2.234 173.382 175.510 0.176 0.000 1.033 227 N CA 0.377 53.658 53.050 0.386 0.000 0.727 227 N CB -0.537 38.290 38.487 0.565 0.000 0.950 227 N HN 0.628 nan 8.380 nan 0.000 0.541 228 P HA -0.124 nan 4.420 nan 0.000 0.226 228 P C 0.707 178.014 177.300 0.012 0.000 1.153 228 P CA 1.065 64.198 63.100 0.055 0.000 0.777 228 P CB 0.248 31.984 31.700 0.060 0.000 0.794 229 L N -1.206 120.028 121.223 0.018 0.000 2.965 229 L HA 0.449 4.783 4.340 -0.010 0.000 0.254 229 L C 0.649 177.458 176.870 -0.101 0.000 1.220 229 L CA -0.378 54.453 54.840 -0.016 0.000 1.023 229 L CB -0.462 41.615 42.059 0.030 0.000 1.355 229 L HN -0.143 nan 8.230 nan 0.000 0.545 230 A N 0.406 123.091 122.820 -0.226 0.000 2.610 230 A HA -0.138 4.176 4.320 -0.010 0.000 0.299 230 A C 1.497 178.891 177.584 -0.317 0.000 1.487 230 A CA 0.792 52.356 52.037 -0.788 0.000 0.743 230 A CB -1.872 16.546 19.000 -0.970 0.000 1.070 230 A HN 1.058 nan 8.150 nan 0.000 0.439 231 G N -1.977 106.886 108.800 0.105 0.000 2.175 231 G HA2 0.186 4.140 3.960 -0.010 0.000 0.265 231 G HA3 0.186 4.140 3.960 -0.010 0.000 0.265 231 G C 1.183 176.214 174.900 0.219 0.000 0.979 231 G CA 1.124 46.329 45.100 0.175 0.000 0.663 231 G HN 3.030 nan 8.290 nan 0.000 0.533 232 G N -1.826 107.114 108.800 0.233 0.000 2.211 232 G HA2 -0.086 3.869 3.960 -0.010 0.000 0.201 232 G HA3 -0.086 3.869 3.960 -0.010 0.000 0.201 232 G C 1.059 176.150 174.900 0.318 0.000 0.997 232 G CA 0.621 45.898 45.100 0.295 0.000 0.652 232 G HN 1.243 nan 8.290 nan 0.000 0.500 233 L N 0.858 122.214 121.223 0.222 0.000 2.083 233 L HA 0.254 4.588 4.340 -0.010 0.000 0.209 233 L C 2.506 179.263 176.870 -0.188 0.000 1.083 233 L CA 1.954 56.728 54.840 -0.111 0.000 0.752 233 L CB -0.175 41.540 42.059 -0.573 0.000 0.899 233 L HN 0.403 nan 8.230 nan 0.000 0.433 234 L N -0.902 120.239 121.223 -0.138 0.000 2.650 234 L HA -0.036 4.298 4.340 -0.010 0.000 0.235 234 L C 1.931 178.792 176.870 -0.015 0.000 1.149 234 L CA 0.767 55.559 54.840 -0.080 0.000 0.887 234 L CB -0.982 41.055 42.059 -0.037 0.000 1.021 234 L HN 0.426 nan 8.230 nan 0.000 0.441 235 T N -4.349 110.197 114.554 -0.013 0.000 3.067 235 T HA 0.078 4.422 4.350 -0.010 0.000 0.261 235 T C 1.617 176.296 174.700 -0.034 0.000 1.110 235 T CA 0.580 62.673 62.100 -0.013 0.000 1.113 235 T CB 0.252 69.106 68.868 -0.024 0.000 0.917 235 T HN 0.430 nan 8.240 nan 0.000 0.499 236 G N 2.652 111.422 108.800 -0.050 0.000 2.155 236 G HA2 -0.361 3.593 3.960 -0.010 0.000 0.257 236 G HA3 -0.361 3.593 3.960 -0.010 0.000 0.257 236 G C 0.738 175.616 174.900 -0.038 0.000 0.983 236 G CA 0.652 45.729 45.100 -0.038 0.000 0.676 236 G HN 0.808 nan 8.290 nan 0.000 0.528 237 K N -0.814 119.512 120.400 -0.123 0.000 2.459 237 K HA 0.197 4.512 4.320 -0.010 0.000 0.193 237 K C 0.224 176.697 176.600 -0.212 0.000 1.030 237 K CA 0.188 56.347 56.287 -0.213 0.000 1.026 237 K CB 0.152 32.448 32.500 -0.340 0.000 0.809 237 K HN 0.377 nan 8.250 nan 0.000 0.504 238 Y N 0.767 121.142 120.300 0.124 0.000 2.528 238 Y HA 0.334 4.878 4.550 -0.009 0.000 0.335 238 Y C -0.071 175.955 175.900 0.210 0.000 1.093 238 Y CA -0.987 57.238 58.100 0.208 0.000 1.134 238 Y CB 1.910 40.500 38.460 0.217 0.000 1.253 238 Y HN -0.366 nan 8.280 nan 0.000 0.478 239 K N 0.428 120.991 120.400 0.273 0.000 2.259 239 K HA 0.187 4.501 4.320 -0.010 0.000 0.252 239 K C 0.125 176.446 176.600 -0.465 0.000 0.936 239 K CA -1.002 55.258 56.287 -0.045 0.000 0.810 239 K CB 1.404 33.915 32.500 0.019 0.000 1.143 239 K HN 0.754 nan 8.250 nan 0.000 0.427 240 Y N 1.854 121.344 120.300 -1.350 0.000 2.139 240 Y HA -0.316 4.229 4.550 -0.009 0.000 0.282 240 Y C 2.430 178.267 175.900 -0.105 0.000 1.179 240 Y CA 2.937 60.271 58.100 -1.277 0.000 1.161 240 Y CB -0.351 37.523 38.460 -0.976 0.000 0.970 240 Y HN 0.893 nan 8.280 nan 0.000 0.511 241 E N 0.056 120.220 120.200 -0.060 0.000 2.401 241 E HA -0.173 4.172 4.350 -0.010 0.000 0.199 241 E C 1.507 178.109 176.600 0.003 0.000 1.023 241 E CA 1.298 57.690 56.400 -0.013 0.000 0.859 241 E CB -0.923 28.791 29.700 0.023 0.000 0.780 241 E HN 0.630 nan 8.360 nan 0.000 0.523 242 D N 0.739 121.211 120.400 0.120 0.000 2.265 242 D HA -0.165 4.469 4.640 -0.010 0.000 0.208 242 D C 2.003 178.215 176.300 -0.147 0.000 0.977 242 D CA 1.609 55.667 54.000 0.097 0.000 0.871 242 D CB -0.119 40.914 40.800 0.388 0.000 0.925 242 D HN 0.806 nan 8.370 nan 0.000 0.485 243 K N 0.213 120.559 120.400 -0.089 0.000 2.288 243 K HA -0.076 4.239 4.320 -0.010 0.000 0.201 243 K C 0.996 177.467 176.600 -0.215 0.000 1.048 243 K CA 1.039 57.184 56.287 -0.237 0.000 0.956 243 K CB 0.221 32.486 32.500 -0.391 0.000 0.746 243 K HN -0.041 nan 8.250 nan 0.000 0.461 244 D N 0.798 121.102 120.400 -0.161 0.000 2.320 244 D HA -0.001 4.634 4.640 -0.010 0.000 0.228 244 D C 1.960 178.183 176.300 -0.128 0.000 0.978 244 D CA 1.442 55.372 54.000 -0.116 0.000 0.905 244 D CB -0.228 40.531 40.800 -0.068 0.000 1.051 244 D HN 0.373 nan 8.370 nan 0.000 0.471 245 G N 0.743 109.469 108.800 -0.123 0.000 2.655 245 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.217 245 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.217 245 G C 1.790 176.590 174.900 -0.167 0.000 1.279 245 G CA 1.328 46.359 45.100 -0.115 0.000 0.870 245 G HN 0.402 nan 8.290 nan 0.000 0.560 246 K N -0.111 120.191 120.400 -0.164 0.000 2.026 246 K HA -0.041 4.273 4.320 -0.010 0.000 0.208 246 K C 1.320 177.732 176.600 -0.315 0.000 1.048 246 K CA 1.770 57.958 56.287 -0.165 0.000 0.929 246 K CB -1.197 31.256 32.500 -0.079 0.000 0.713 246 K HN 0.585 nan 8.250 nan 0.000 0.439 247 Q N 0.180 119.599 119.800 -0.636 0.000 2.443 247 Q HA -0.103 4.231 4.340 -0.010 0.000 0.337 247 Q C -2.223 173.351 176.000 -0.710 0.000 1.401 247 Q CA 0.106 55.084 55.803 -1.374 0.000 0.943 247 Q CB -1.715 26.440 28.738 -0.973 0.000 1.177 247 Q HN 0.530 nan 8.270 nan 0.000 0.394 248 P HA 0.044 nan 4.420 nan 0.000 0.266 248 P C 0.213 177.687 177.300 0.290 0.000 1.215 248 P CA 0.047 63.216 63.100 0.115 0.000 0.763 248 P CB 0.743 32.617 31.700 0.290 0.000 0.806 249 V N 3.926 123.951 119.914 0.185 0.000 2.557 249 V HA 0.371 4.485 4.120 -0.010 0.000 0.301 249 V C 1.346 177.577 176.094 0.227 0.000 1.026 249 V CA 1.915 64.333 62.300 0.197 0.000 1.137 249 V CB -0.357 31.532 31.823 0.109 0.000 0.917 249 V HN 1.067 nan 8.190 nan 0.000 0.484 250 G N 4.480 113.413 108.800 0.221 0.000 2.367 250 G HA2 0.219 4.173 3.960 -0.010 0.000 0.272 250 G HA3 0.219 4.173 3.960 -0.010 0.000 0.272 250 G C 0.062 175.010 174.900 0.080 0.000 1.271 250 G CA -0.099 45.113 45.100 0.187 0.000 0.893 250 G HN 0.517 nan 8.290 nan 0.000 0.485 251 R N -0.517 119.977 120.500 -0.010 0.000 2.127 251 R HA 0.127 4.461 4.340 -0.010 0.000 0.238 251 R C 1.780 177.770 176.300 -0.518 0.000 1.134 251 R CA 2.311 58.176 56.100 -0.391 0.000 0.975 251 R CB -0.576 29.335 30.300 -0.650 0.000 0.865 251 R HN 0.377 nan 8.270 nan 0.000 0.447 252 F N -2.003 117.869 119.950 -0.130 0.000 2.721 252 F HA 0.357 4.878 4.527 -0.010 0.000 0.301 252 F C -0.324 174.898 175.800 -0.963 0.000 1.096 252 F CA -0.190 57.512 58.000 -0.497 0.000 1.308 252 F CB 0.491 39.092 39.000 -0.665 0.000 1.086 252 F HN -0.211 nan 8.300 nan 0.000 0.587 253 F N -0.715 119.267 119.950 0.054 0.000 2.608 253 F HA 0.570 5.092 4.527 -0.009 0.000 0.309 253 F C 0.734 176.537 175.800 0.005 0.000 1.103 253 F CA -1.374 56.621 58.000 -0.008 0.000 0.954 253 F CB 1.771 40.753 39.000 -0.031 0.000 1.267 253 F HN -0.116 nan 8.300 nan 0.000 0.444 254 G N 1.968 110.875 108.800 0.178 0.000 2.132 254 G HA2 -0.241 3.714 3.960 -0.010 0.000 0.234 254 G HA3 -0.241 3.714 3.960 -0.010 0.000 0.234 254 G C -0.550 174.385 174.900 0.059 0.000 0.989 254 G CA 0.261 45.422 45.100 0.102 0.000 0.676 254 G HN 1.166 nan 8.290 nan 0.000 0.522 255 N N -2.916 115.810 118.700 0.043 0.000 2.902 255 N HA 0.647 5.381 4.740 -0.010 0.000 0.268 255 N C 0.835 176.324 175.510 -0.035 0.000 1.450 255 N CA 0.192 53.262 53.050 0.033 0.000 0.819 255 N CB 0.554 39.101 38.487 0.100 0.000 1.540 255 N HN -0.075 nan 8.380 nan 0.000 0.545 256 S N -1.430 114.198 115.700 -0.120 0.000 2.423 256 S HA 0.011 4.475 4.470 -0.010 0.000 0.231 256 S C 0.087 174.345 174.600 -0.569 0.000 1.014 256 S CA 0.693 58.617 58.200 -0.461 0.000 0.965 256 S CB -0.346 62.307 63.200 -0.913 0.000 0.785 256 S HN 0.585 nan 8.310 nan 0.000 0.495 257 W N 0.620 121.887 121.300 -0.054 0.000 3.220 257 W HA 0.401 5.055 4.660 -0.011 0.000 0.328 257 W C 2.106 178.635 176.519 0.016 0.000 1.205 257 W CA 0.092 57.426 57.345 -0.018 0.000 1.773 257 W CB -0.525 28.943 29.460 0.014 0.000 1.086 257 W HN 0.289 nan 8.180 nan 0.000 0.622 258 A N 1.137 124.009 122.820 0.086 0.000 1.883 258 A HA -0.279 4.036 4.320 -0.010 0.000 0.217 258 A C 1.872 179.455 177.584 -0.002 0.000 1.186 258 A CA 2.200 54.230 52.037 -0.011 0.000 0.624 258 A CB -0.835 18.119 19.000 -0.076 0.000 0.822 258 A HN 0.344 nan 8.150 nan 0.000 0.444 259 E N -0.928 119.253 120.200 -0.031 0.000 2.110 259 E HA -0.151 4.193 4.350 -0.010 0.000 0.193 259 E C 1.925 178.523 176.600 -0.003 0.000 0.988 259 E CA 1.558 57.934 56.400 -0.040 0.000 0.804 259 E CB -0.210 29.450 29.700 -0.066 0.000 0.745 259 E HN 0.548 nan 8.360 nan 0.000 0.458 260 T N -0.120 114.441 114.554 0.011 0.000 2.720 260 T HA -0.186 4.158 4.350 -0.010 0.000 0.268 260 T C 1.316 175.978 174.700 -0.063 0.000 1.037 260 T CA 1.521 63.608 62.100 -0.022 0.000 1.144 260 T CB -0.432 68.452 68.868 0.027 0.000 0.864 260 T HN 0.304 nan 8.240 nan 0.000 0.444 261 Y N 1.156 121.467 120.300 0.018 0.000 2.263 261 Y HA 0.013 4.559 4.550 -0.008 0.000 0.292 261 Y C 2.696 178.819 175.900 0.371 0.000 1.130 261 Y CA 0.912 59.063 58.100 0.085 0.000 1.179 261 Y CB -0.118 38.206 38.460 -0.226 0.000 0.998 261 Y HN 0.039 nan 8.280 nan 0.000 0.532 262 R N -0.052 120.688 120.500 0.399 0.000 2.073 262 R HA -0.181 4.154 4.340 -0.010 0.000 0.234 262 R C 1.856 178.319 176.300 0.272 0.000 1.134 262 R CA 1.577 57.886 56.100 0.349 0.000 0.952 262 R CB -0.356 29.948 30.300 0.007 0.000 0.850 262 R HN 0.329 nan 8.270 nan 0.000 0.433 263 N N 0.416 119.186 118.700 0.115 0.000 2.223 263 N HA -0.174 4.560 4.740 -0.010 0.000 0.185 263 N C 1.666 177.170 175.510 -0.009 0.000 1.016 263 N CA 1.004 54.085 53.050 0.051 0.000 0.863 263 N CB -0.196 38.282 38.487 -0.015 0.000 0.983 263 N HN 0.239 nan 8.380 nan 0.000 0.429 264 R N -0.904 119.529 120.500 -0.112 0.000 2.062 264 R HA 0.001 4.336 4.340 -0.010 0.000 0.229 264 R C 0.728 176.827 176.300 -0.335 0.000 1.128 264 R CA 1.290 57.143 56.100 -0.412 0.000 0.960 264 R CB 0.077 29.862 30.300 -0.858 0.000 0.855 264 R HN 0.130 nan 8.270 nan 0.000 0.432 265 F N -2.819 117.322 119.950 0.319 0.000 2.819 265 F HA 0.164 4.685 4.527 -0.010 0.000 0.325 265 F C 0.359 176.360 175.800 0.335 0.000 1.041 265 F CA -0.858 57.375 58.000 0.389 0.000 1.184 265 F CB 0.009 39.275 39.000 0.443 0.000 1.019 265 F HN 0.055 nan 8.300 nan 0.000 0.590 266 W N 5.093 126.585 121.300 0.320 0.000 1.836 266 W HA 0.344 4.998 4.660 -0.010 0.000 0.449 266 W C -0.643 176.139 176.519 0.439 0.000 0.787 266 W CA 0.097 57.593 57.345 0.252 0.000 1.729 266 W CB -0.447 29.050 29.460 0.062 0.000 1.802 266 W HN -0.086 nan 8.180 nan 0.000 0.257 267 K N 2.323 123.044 120.400 0.535 0.000 2.422 267 K HA 0.129 4.443 4.320 -0.010 0.000 0.251 267 K C 0.902 177.767 176.600 0.442 0.000 0.933 267 K CA -0.656 55.942 56.287 0.519 0.000 0.798 267 K CB 2.762 35.464 32.500 0.338 0.000 1.238 267 K HN 0.120 nan 8.250 nan 0.000 0.428 268 E N 0.778 121.017 120.200 0.065 0.000 2.070 268 E HA -0.235 4.109 4.350 -0.010 0.000 0.197 268 E C 1.301 177.884 176.600 -0.028 0.000 1.004 268 E CA 1.445 57.619 56.400 -0.376 0.000 0.805 268 E CB 0.031 29.380 29.700 -0.585 0.000 0.744 268 E HN 0.470 nan 8.360 nan 0.000 0.451 269 H N -1.174 117.925 119.070 0.047 0.000 2.457 269 H HA -0.098 4.455 4.556 -0.004 0.000 0.294 269 H C 2.000 177.400 175.328 0.121 0.000 1.064 269 H CA 1.273 57.369 56.048 0.080 0.000 1.330 269 H CB 0.014 29.851 29.762 0.123 0.000 1.395 269 H HN 0.389 nan 8.280 nan 0.000 0.541 270 H N -0.609 118.529 119.070 0.115 0.000 2.395 270 H HA -0.098 4.454 4.556 -0.007 0.000 0.299 270 H C 1.729 176.955 175.328 -0.170 0.000 1.070 270 H CA 0.600 56.631 56.048 -0.028 0.000 1.356 270 H CB 0.188 29.900 29.762 -0.084 0.000 1.401 270 H HN 0.148 nan 8.280 nan 0.000 0.524 271 F N 1.150 121.098 119.950 -0.004 0.000 2.186 271 F HA -0.106 4.415 4.527 -0.010 0.000 0.299 271 F C 2.355 178.112 175.800 -0.072 0.000 1.090 271 F CA 1.131 59.069 58.000 -0.103 0.000 1.307 271 F CB -0.115 38.803 39.000 -0.136 0.000 1.019 271 F HN 0.225 nan 8.300 nan 0.000 0.489 272 E N 0.250 120.500 120.200 0.085 0.000 2.085 272 E HA -0.223 4.121 4.350 -0.010 0.000 0.194 272 E C 2.410 179.019 176.600 0.016 0.000 0.994 272 E CA 1.080 57.483 56.400 0.004 0.000 0.801 272 E CB -0.367 29.285 29.700 -0.079 0.000 0.743 272 E HN 0.393 nan 8.360 nan 0.000 0.453 273 A N 1.146 123.997 122.820 0.051 0.000 1.902 273 A HA -0.179 4.135 4.320 -0.010 0.000 0.217 273 A C 2.195 179.776 177.584 -0.005 0.000 1.181 273 A CA 1.147 53.212 52.037 0.048 0.000 0.623 273 A CB -0.582 18.490 19.000 0.119 0.000 0.818 273 A HN 0.138 nan 8.150 nan 0.000 0.443 274 I N -0.235 120.327 120.570 -0.015 0.000 2.226 274 I HA -0.285 3.880 4.170 -0.010 0.000 0.245 274 I C 2.969 179.047 176.117 -0.064 0.000 1.100 274 I CA 1.067 62.326 61.300 -0.068 0.000 1.374 274 I CB -0.302 37.617 38.000 -0.135 0.000 1.057 274 I HN 0.357 nan 8.210 nan 0.000 0.413 275 A N 0.639 123.443 122.820 -0.027 0.000 1.902 275 A HA -0.220 4.094 4.320 -0.010 0.000 0.217 275 A C 2.382 179.936 177.584 -0.049 0.000 1.181 275 A CA 1.500 53.523 52.037 -0.024 0.000 0.623 275 A CB -0.891 18.108 19.000 -0.002 0.000 0.818 275 A HN 0.473 nan 8.150 nan 0.000 0.443 276 L N -0.222 120.967 121.223 -0.056 0.000 2.012 276 L HA -0.174 4.160 4.340 -0.010 0.000 0.210 276 L C 2.381 179.176 176.870 -0.124 0.000 1.073 276 L CA 1.779 56.576 54.840 -0.073 0.000 0.748 276 L CB -0.200 41.823 42.059 -0.060 0.000 0.891 276 L HN 0.243 nan 8.230 nan 0.000 0.431 277 V N -0.173 119.625 119.914 -0.194 0.000 2.453 277 V HA -0.241 3.873 4.120 -0.010 0.000 0.247 277 V C 2.328 178.295 176.094 -0.212 0.000 1.048 277 V CA 1.853 63.952 62.300 -0.335 0.000 1.049 277 V CB -0.495 30.951 31.823 -0.628 0.000 0.672 277 V HN 0.477 nan 8.190 nan 0.000 0.457 278 E N 0.154 120.275 120.200 -0.133 0.000 2.085 278 E HA -0.291 4.053 4.350 -0.010 0.000 0.194 278 E C 2.278 178.851 176.600 -0.046 0.000 0.994 278 E CA 1.563 57.922 56.400 -0.069 0.000 0.801 278 E CB -0.170 29.504 29.700 -0.043 0.000 0.743 278 E HN 0.517 nan 8.360 nan 0.000 0.453 279 K N 0.523 120.892 120.400 -0.051 0.000 2.097 279 K HA -0.112 4.202 4.320 -0.010 0.000 0.205 279 K C 2.076 178.655 176.600 -0.035 0.000 1.050 279 K CA 1.083 57.349 56.287 -0.035 0.000 0.938 279 K CB -0.051 32.428 32.500 -0.036 0.000 0.718 279 K HN 0.088 nan 8.250 nan 0.000 0.442 280 A N 1.208 123.992 122.820 -0.060 0.000 1.930 280 A HA -0.079 4.236 4.320 -0.010 0.000 0.217 280 A C 2.067 179.640 177.584 -0.018 0.000 1.175 280 A CA 1.023 53.025 52.037 -0.059 0.000 0.627 280 A CB -0.487 18.453 19.000 -0.100 0.000 0.815 280 A HN 0.294 nan 8.150 nan 0.000 0.443 281 L N -0.924 120.309 121.223 0.016 0.000 2.017 281 L HA -0.271 4.063 4.340 -0.010 0.000 0.208 281 L C 2.916 179.884 176.870 0.164 0.000 1.073 281 L CA 1.728 56.659 54.840 0.151 0.000 0.745 281 L CB -0.619 41.499 42.059 0.098 0.000 0.894 281 L HN 0.468 nan 8.230 nan 0.000 0.432 282 Q N -0.429 119.413 119.800 0.071 0.000 2.061 282 Q HA -0.220 4.115 4.340 -0.010 0.000 0.204 282 Q C 2.427 178.450 176.000 0.040 0.000 0.984 282 Q CA 1.823 57.660 55.803 0.056 0.000 0.846 282 Q CB -0.293 28.459 28.738 0.023 0.000 0.902 282 Q HN 0.573 nan 8.270 nan 0.000 0.421 283 A N 0.814 123.638 122.820 0.006 0.000 1.873 283 A HA -0.109 4.205 4.320 -0.010 0.000 0.215 283 A C 2.252 179.804 177.584 -0.053 0.000 1.186 283 A CA 1.637 53.662 52.037 -0.020 0.000 0.616 283 A CB -0.826 18.155 19.000 -0.032 0.000 0.823 283 A HN 0.409 nan 8.150 nan 0.000 0.442 284 A N -2.164 120.594 122.820 -0.102 0.000 1.929 284 A HA 0.064 4.378 4.320 -0.010 0.000 0.216 284 A C 1.859 179.231 177.584 -0.353 0.000 1.176 284 A CA 1.533 53.400 52.037 -0.283 0.000 0.628 284 A CB -0.463 18.263 19.000 -0.456 0.000 0.816 284 A HN 0.601 nan 8.150 nan 0.000 0.444 285 Y N -1.602 118.697 120.300 -0.002 0.000 2.426 285 Y HA 0.381 4.925 4.550 -0.010 0.000 0.249 285 Y C 1.896 177.796 175.900 0.001 0.000 1.103 285 Y CA -0.122 57.980 58.100 0.002 0.000 1.256 285 Y CB -0.120 38.343 38.460 0.006 0.000 1.208 285 Y HN 0.474 nan 8.280 nan 0.000 0.519 286 G N 1.526 110.405 108.800 0.132 0.000 2.611 286 G HA2 -0.423 3.532 3.960 -0.010 0.000 0.301 286 G HA3 -0.423 3.532 3.960 -0.010 0.000 0.301 286 G C 1.548 176.496 174.900 0.080 0.000 1.233 286 G CA 0.936 46.084 45.100 0.080 0.000 0.993 286 G HN 0.626 nan 8.290 nan 0.000 0.553 287 A N -0.875 121.979 122.820 0.056 0.000 2.076 287 A HA 0.219 4.533 4.320 -0.010 0.000 0.220 287 A C 2.508 180.113 177.584 0.036 0.000 1.160 287 A CA 3.054 55.114 52.037 0.038 0.000 0.653 287 A CB -0.455 18.562 19.000 0.028 0.000 0.801 287 A HN 1.918 nan 8.150 nan 0.000 0.455 288 S N -0.603 115.133 115.700 0.060 0.000 2.614 288 S HA 0.500 4.965 4.470 -0.010 0.000 0.230 288 S C 0.711 175.294 174.600 -0.029 0.000 0.952 288 S CA 0.285 58.505 58.200 0.032 0.000 0.949 288 S CB -0.929 62.310 63.200 0.065 0.000 0.786 288 S HN 0.739 nan 8.310 nan 0.000 0.478 289 A N 3.570 126.395 122.820 0.008 0.000 2.520 289 A HA 0.486 4.801 4.320 -0.010 0.000 0.245 289 A C -1.644 175.843 177.584 -0.163 0.000 1.072 289 A CA -0.987 51.007 52.037 -0.072 0.000 0.761 289 A CB -0.148 18.892 19.000 0.067 0.000 1.004 289 A HN 0.539 nan 8.150 nan 0.000 0.499 290 P HA 0.207 nan 4.420 nan 0.000 0.274 290 P C 0.086 177.346 177.300 -0.066 0.000 1.256 290 P CA -0.303 62.696 63.100 -0.167 0.000 0.795 290 P CB 0.490 32.068 31.700 -0.204 0.000 1.038 291 S N -0.569 115.112 115.700 -0.032 0.000 2.579 291 S HA 0.008 4.472 4.470 -0.010 0.000 0.275 291 S C 1.319 175.935 174.600 0.026 0.000 1.345 291 S CA -0.553 57.645 58.200 -0.003 0.000 1.031 291 S CB 0.515 63.717 63.200 0.002 0.000 0.892 291 S HN 0.361 nan 8.310 nan 0.000 0.529 292 V N 2.551 122.483 119.914 0.030 0.000 2.407 292 V HA -0.163 3.951 4.120 -0.010 0.000 0.248 292 V C 2.291 178.447 176.094 0.103 0.000 1.055 292 V CA 2.715 65.051 62.300 0.060 0.000 1.049 292 V CB -1.477 30.356 31.823 0.017 0.000 0.662 292 V HN 1.124 nan 8.190 nan 0.000 0.455 293 T N -0.384 114.209 114.554 0.065 0.000 2.635 293 T HA -0.261 4.083 4.350 -0.010 0.000 0.267 293 T C 2.053 176.815 174.700 0.103 0.000 1.040 293 T CA 2.210 64.354 62.100 0.072 0.000 1.156 293 T CB -0.596 68.298 68.868 0.043 0.000 0.863 293 T HN 0.607 nan 8.240 nan 0.000 0.430 294 S N 0.973 116.724 115.700 0.085 0.000 2.359 294 S HA -0.138 4.327 4.470 -0.010 0.000 0.224 294 S C 2.402 177.094 174.600 0.153 0.000 1.035 294 S CA 1.566 59.820 58.200 0.090 0.000 1.018 294 S CB -0.673 62.552 63.200 0.041 0.000 0.876 294 S HN 0.536 nan 8.310 nan 0.000 0.448 295 A N 1.415 124.348 122.820 0.189 0.000 1.908 295 A HA 0.148 4.463 4.320 -0.010 0.000 0.218 295 A C 2.504 180.327 177.584 0.399 0.000 1.181 295 A CA 2.033 54.267 52.037 0.328 0.000 0.627 295 A CB -1.464 17.750 19.000 0.356 0.000 0.818 295 A HN 0.837 nan 8.150 nan 0.000 0.445 296 A N -0.489 122.535 122.820 0.341 0.000 1.933 296 A HA -0.011 4.303 4.320 -0.010 0.000 0.218 296 A C 2.161 179.817 177.584 0.121 0.000 1.175 296 A CA 1.504 53.633 52.037 0.154 0.000 0.628 296 A CB -0.523 18.560 19.000 0.139 0.000 0.814 296 A HN 0.480 nan 8.150 nan 0.000 0.444 297 L N -1.472 119.862 121.223 0.185 0.000 2.109 297 L HA -0.094 4.241 4.340 -0.010 0.000 0.207 297 L C 2.779 179.861 176.870 0.353 0.000 1.086 297 L CA 1.091 56.080 54.840 0.247 0.000 0.760 297 L CB -0.389 41.817 42.059 0.245 0.000 0.910 297 L HN 0.297 nan 8.230 nan 0.000 0.437 298 R N -1.041 119.656 120.500 0.329 0.000 2.115 298 R HA -0.212 4.122 4.340 -0.010 0.000 0.230 298 R C 2.009 178.559 176.300 0.417 0.000 1.111 298 R CA 1.658 58.007 56.100 0.415 0.000 0.976 298 R CB -0.458 30.061 30.300 0.364 0.000 0.870 298 R HN 0.368 nan 8.270 nan 0.000 0.445 299 W N 1.238 122.620 121.300 0.136 0.000 2.318 299 W HA -0.259 4.395 4.660 -0.011 0.000 0.313 299 W C 1.827 178.308 176.519 -0.062 0.000 1.221 299 W CA 1.543 58.888 57.345 0.001 0.000 1.266 299 W CB -0.034 29.084 29.460 -0.572 0.000 1.150 299 W HN -0.042 nan 8.180 nan 0.000 0.496 300 M N -0.904 118.741 119.600 0.074 0.000 2.080 300 M HA -0.238 4.236 4.480 -0.010 0.000 0.260 300 M C 1.876 177.947 176.300 -0.382 0.000 1.068 300 M CA 1.835 57.011 55.300 -0.206 0.000 1.109 300 M CB -1.967 30.533 32.600 -0.165 0.000 1.342 300 M HN 0.141 nan 8.290 nan 0.000 0.405 301 Y N -1.283 118.882 120.300 -0.225 0.000 2.457 301 Y HA -0.090 4.455 4.550 -0.009 0.000 0.292 301 Y C 2.354 177.873 175.900 -0.635 0.000 1.125 301 Y CA 0.973 58.834 58.100 -0.398 0.000 1.254 301 Y CB -0.125 38.068 38.460 -0.445 0.000 1.012 301 Y HN 0.361 nan 8.280 nan 0.000 0.555 302 H N -3.263 115.664 119.070 -0.238 0.000 3.205 302 H HA 0.231 4.782 4.556 -0.010 0.000 0.252 302 H C 0.583 175.393 175.328 -0.862 0.000 1.015 302 H CA 0.624 56.350 56.048 -0.537 0.000 1.192 302 H CB 0.736 30.105 29.762 -0.654 0.000 1.474 302 H HN 0.402 nan 8.280 nan 0.000 0.484 303 H N -0.089 118.752 119.070 -0.381 0.000 3.398 303 H HA 0.186 4.736 4.556 -0.010 0.000 0.260 303 H C 0.892 175.632 175.328 -0.981 0.000 1.189 303 H CA 0.197 55.905 56.048 -0.566 0.000 1.145 303 H CB 1.174 30.634 29.762 -0.503 0.000 1.599 303 H HN 0.139 nan 8.280 nan 0.000 0.615 304 S N 0.298 115.379 115.700 -1.031 0.000 2.694 304 S HA 0.131 4.596 4.470 -0.010 0.000 0.278 304 S C 1.166 175.619 174.600 -0.244 0.000 1.152 304 S CA -0.607 57.007 58.200 -0.977 0.000 1.010 304 S CB 1.706 64.301 63.200 -1.009 0.000 1.104 304 S HN -0.021 nan 8.310 nan 0.000 0.547 305 Q N -0.127 119.748 119.800 0.125 0.000 2.444 305 Q HA 0.303 4.638 4.340 -0.010 0.000 0.206 305 Q C 0.047 176.089 176.000 0.070 0.000 0.948 305 Q CA 0.133 56.043 55.803 0.178 0.000 0.946 305 Q CB -0.642 28.335 28.738 0.399 0.000 1.027 305 Q HN 0.581 nan 8.270 nan 0.000 0.513 306 L N 1.870 123.139 121.223 0.076 0.000 2.499 306 L HA 0.008 4.342 4.340 -0.010 0.000 0.273 306 L C 0.319 177.136 176.870 -0.088 0.000 1.195 306 L CA 0.597 55.434 54.840 -0.005 0.000 0.882 306 L CB 0.135 42.205 42.059 0.018 0.000 1.133 306 L HN -0.036 nan 8.230 nan 0.000 0.483 307 Q N 1.586 121.328 119.800 -0.097 0.000 2.292 307 Q HA 0.227 4.561 4.340 -0.010 0.000 0.270 307 Q C 0.892 176.809 176.000 -0.138 0.000 1.024 307 Q CA -0.332 55.358 55.803 -0.189 0.000 0.768 307 Q CB 2.120 30.602 28.738 -0.425 0.000 1.250 307 Q HN 0.829 nan 8.270 nan 0.000 0.447 308 G N 1.666 110.402 108.800 -0.107 0.000 2.450 308 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.220 308 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.220 308 G C 1.260 176.131 174.900 -0.049 0.000 1.130 308 G CA 1.089 46.160 45.100 -0.048 0.000 0.760 308 G HN 0.693 nan 8.290 nan 0.000 0.557 309 A N 0.309 123.051 122.820 -0.129 0.000 1.978 309 A HA -0.127 4.187 4.320 -0.010 0.000 0.220 309 A C 2.043 179.621 177.584 -0.010 0.000 1.170 309 A CA 1.753 53.720 52.037 -0.115 0.000 0.636 309 A CB -0.529 18.346 19.000 -0.209 0.000 0.810 309 A HN 0.452 nan 8.150 nan 0.000 0.448 310 H N -1.493 117.577 119.070 -0.001 0.000 2.539 310 H HA 0.294 4.844 4.556 -0.010 0.000 0.269 310 H C 1.677 177.029 175.328 0.040 0.000 0.980 310 H CA 0.115 56.166 56.048 0.004 0.000 1.152 310 H CB -0.238 29.508 29.762 -0.026 0.000 1.407 310 H HN 0.613 nan 8.280 nan 0.000 0.564 311 G N 1.226 110.116 108.800 0.150 0.000 2.143 311 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.248 311 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.248 311 G C -0.257 174.779 174.900 0.227 0.000 0.991 311 G CA 0.245 45.443 45.100 0.162 0.000 0.689 311 G HN 0.327 nan 8.290 nan 0.000 0.522 312 D N 0.593 121.109 120.400 0.192 0.000 2.378 312 D HA 0.601 5.235 4.640 -0.010 0.000 0.238 312 D C 0.662 177.041 176.300 0.133 0.000 1.180 312 D CA 1.328 55.468 54.000 0.233 0.000 0.895 312 D CB 1.356 42.248 40.800 0.153 0.000 1.192 312 D HN 1.015 nan 8.370 nan 0.000 0.438 313 A N 0.672 123.558 122.820 0.111 0.000 2.587 313 A HA 0.555 4.870 4.320 -0.010 0.000 0.293 313 A C -1.156 176.361 177.584 -0.112 0.000 1.087 313 A CA -0.707 51.241 52.037 -0.149 0.000 0.692 313 A CB 1.432 20.080 19.000 -0.586 0.000 1.291 313 A HN 0.265 nan 8.150 nan 0.000 0.407 314 V N 1.768 121.566 119.914 -0.193 0.000 2.394 314 V HA 0.365 4.480 4.120 -0.010 0.000 0.282 314 V C -0.323 175.733 176.094 -0.063 0.000 1.031 314 V CA -0.150 62.059 62.300 -0.152 0.000 0.881 314 V CB 1.232 32.816 31.823 -0.398 0.000 0.982 314 V HN 0.631 nan 8.190 nan 0.000 0.451 315 I N 6.066 126.638 120.570 0.003 0.000 2.301 315 I HA 0.299 4.463 4.170 -0.010 0.000 0.292 315 I C -0.069 176.069 176.117 0.035 0.000 1.046 315 I CA -0.131 61.177 61.300 0.013 0.000 1.282 315 I CB 0.695 38.731 38.000 0.060 0.000 1.409 315 I HN 0.373 nan 8.210 nan 0.000 0.484 316 L N 5.890 127.123 121.223 0.017 0.000 2.397 316 L HA 0.497 4.831 4.340 -0.010 0.000 0.271 316 L C 0.874 177.739 176.870 -0.009 0.000 1.148 316 L CA -0.135 54.724 54.840 0.032 0.000 0.825 316 L CB 0.595 42.685 42.059 0.051 0.000 1.117 316 L HN 0.666 nan 8.230 nan 0.000 0.456 317 G N 3.950 112.754 108.800 0.007 0.000 2.473 317 G HA2 0.818 4.772 3.960 -0.010 0.000 0.321 317 G HA3 0.818 4.772 3.960 -0.010 0.000 0.321 317 G C -0.886 174.000 174.900 -0.023 0.000 1.200 317 G CA -0.487 44.597 45.100 -0.027 0.000 0.963 317 G HN 0.474 nan 8.290 nan 0.000 0.483 318 M N -0.123 119.448 119.600 -0.049 0.000 2.605 318 M HA 0.414 4.888 4.480 -0.010 0.000 0.281 318 M C -0.641 175.626 176.300 -0.055 0.000 1.166 318 M CA -0.603 54.676 55.300 -0.035 0.000 0.875 318 M CB 1.144 33.731 32.600 -0.021 0.000 1.732 318 M HN 0.828 nan 8.290 nan 0.000 0.504 319 S N 0.065 115.743 115.700 -0.037 0.000 2.603 319 S HA 0.438 4.902 4.470 -0.010 0.000 0.232 319 S C 0.240 174.826 174.600 -0.022 0.000 1.016 319 S CA 0.519 58.696 58.200 -0.040 0.000 0.976 319 S CB -0.211 62.970 63.200 -0.032 0.000 0.921 319 S HN 1.384 nan 8.310 nan 0.000 0.516 320 S N 0.098 115.790 115.700 -0.013 0.000 2.607 320 S HA 0.600 5.065 4.470 -0.010 0.000 0.273 320 S C 0.144 174.745 174.600 0.001 0.000 1.148 320 S CA -0.716 57.481 58.200 -0.005 0.000 0.833 320 S CB 1.037 64.238 63.200 0.002 0.000 1.130 320 S HN 0.173 nan 8.310 nan 0.000 0.470 321 L N 1.375 122.602 121.223 0.006 0.000 2.141 321 L HA 0.197 4.531 4.340 -0.010 0.000 0.209 321 L C 2.716 179.597 176.870 0.019 0.000 1.094 321 L CA 2.789 57.638 54.840 0.015 0.000 0.763 321 L CB -1.244 40.825 42.059 0.017 0.000 0.908 321 L HN 1.029 nan 8.230 nan 0.000 0.437 322 E N -0.737 119.472 120.200 0.014 0.000 2.072 322 E HA -0.261 4.083 4.350 -0.010 0.000 0.191 322 E C 2.026 178.635 176.600 0.016 0.000 0.985 322 E CA 1.480 57.888 56.400 0.014 0.000 0.801 322 E CB -0.809 28.897 29.700 0.010 0.000 0.750 322 E HN 0.777 nan 8.360 nan 0.000 0.452 323 Q N -0.870 118.938 119.800 0.013 0.000 2.061 323 Q HA -0.112 4.222 4.340 -0.010 0.000 0.204 323 Q C 2.424 178.438 176.000 0.024 0.000 0.984 323 Q CA 1.574 57.386 55.803 0.015 0.000 0.846 323 Q CB -0.266 28.478 28.738 0.010 0.000 0.902 323 Q HN 0.507 nan 8.270 nan 0.000 0.421 324 L N 1.196 122.434 121.223 0.025 0.000 2.046 324 L HA -0.198 4.136 4.340 -0.010 0.000 0.208 324 L C 1.818 178.721 176.870 0.055 0.000 1.077 324 L CA 1.876 56.741 54.840 0.041 0.000 0.747 324 L CB -0.271 41.813 42.059 0.042 0.000 0.896 324 L HN 0.145 nan 8.230 nan 0.000 0.432 325 E N -1.025 119.202 120.200 0.045 0.000 2.072 325 E HA -0.280 4.064 4.350 -0.010 0.000 0.191 325 E C 2.130 178.751 176.600 0.034 0.000 0.985 325 E CA 1.213 57.639 56.400 0.043 0.000 0.801 325 E CB -0.157 29.562 29.700 0.032 0.000 0.750 325 E HN 0.640 nan 8.360 nan 0.000 0.452 326 Q N 0.775 120.592 119.800 0.028 0.000 2.061 326 Q HA -0.219 4.115 4.340 -0.010 0.000 0.204 326 Q C 1.731 177.750 176.000 0.030 0.000 0.984 326 Q CA 1.640 57.457 55.803 0.023 0.000 0.846 326 Q CB 0.077 28.826 28.738 0.019 0.000 0.902 326 Q HN 0.157 nan 8.270 nan 0.000 0.421 327 N N 0.344 119.068 118.700 0.041 0.000 2.142 327 N HA -0.119 4.616 4.740 -0.010 0.000 0.186 327 N C 1.828 177.365 175.510 0.045 0.000 1.023 327 N CA 1.005 54.087 53.050 0.053 0.000 0.852 327 N CB -0.341 38.185 38.487 0.064 0.000 0.998 327 N HN 0.264 nan 8.380 nan 0.000 0.424 328 L N 0.600 121.855 121.223 0.054 0.000 2.079 328 L HA -0.146 4.188 4.340 -0.010 0.000 0.210 328 L C 2.343 179.221 176.870 0.014 0.000 1.081 328 L CA 1.158 56.030 54.840 0.052 0.000 0.752 328 L CB -0.518 41.596 42.059 0.093 0.000 0.896 328 L HN 0.137 nan 8.230 nan 0.000 0.433 329 A N 0.081 122.908 122.820 0.013 0.000 1.877 329 A HA -0.200 4.114 4.320 -0.010 0.000 0.216 329 A C 2.544 180.119 177.584 -0.015 0.000 1.186 329 A CA 1.812 53.847 52.037 -0.002 0.000 0.620 329 A CB -0.749 18.253 19.000 0.003 0.000 0.822 329 A HN 0.405 nan 8.150 nan 0.000 0.443 330 A N -0.246 122.572 122.820 -0.004 0.000 1.933 330 A HA -0.114 4.200 4.320 -0.010 0.000 0.218 330 A C 2.410 179.961 177.584 -0.054 0.000 1.175 330 A CA 2.522 54.561 52.037 0.004 0.000 0.628 330 A CB -1.459 17.567 19.000 0.044 0.000 0.814 330 A HN 0.846 nan 8.150 nan 0.000 0.444 331 T N -2.615 111.844 114.554 -0.159 0.000 2.881 331 T HA -0.083 4.261 4.350 -0.010 0.000 0.270 331 T C 1.285 175.792 174.700 -0.321 0.000 1.068 331 T CA 1.602 63.404 62.100 -0.495 0.000 1.131 331 T CB -0.340 68.173 68.868 -0.592 0.000 0.871 331 T HN 0.366 nan 8.240 nan 0.000 0.479 332 E N 0.643 120.764 120.200 -0.131 0.000 2.489 332 E HA 0.196 4.540 4.350 -0.010 0.000 0.193 332 E C 0.461 177.054 176.600 -0.011 0.000 1.057 332 E CA -0.064 56.299 56.400 -0.062 0.000 0.866 332 E CB -0.019 29.655 29.700 -0.043 0.000 0.916 332 E HN 0.811 nan 8.360 nan 0.000 0.500 333 E N -0.351 119.852 120.200 0.004 0.000 2.345 333 E HA 0.489 4.833 4.350 -0.010 0.000 0.259 333 E C 0.727 177.348 176.600 0.035 0.000 1.117 333 E CA -0.090 56.319 56.400 0.016 0.000 0.913 333 E CB 1.035 30.741 29.700 0.010 0.000 1.057 333 E HN 0.326 nan 8.360 nan 0.000 0.432 334 G N 0.994 109.745 108.800 -0.082 0.000 2.532 334 G HA2 0.338 4.292 3.960 -0.010 0.000 0.291 334 G HA3 0.338 4.292 3.960 -0.010 0.000 0.291 334 G C -2.370 172.194 174.900 -0.560 0.000 1.349 334 G CA -1.006 43.901 45.100 -0.323 0.000 1.038 334 G HN 0.309 nan 8.290 nan 0.000 0.518 335 P HA 0.195 nan 4.420 nan 0.000 0.271 335 P C -0.293 177.107 177.300 0.166 0.000 1.233 335 P CA -0.167 62.794 63.100 -0.232 0.000 0.789 335 P CB 0.684 32.321 31.700 -0.105 0.000 0.951 336 L N 0.567 122.064 121.223 0.456 0.000 2.375 336 L HA 0.276 4.611 4.340 -0.010 0.000 0.268 336 L C 1.097 178.067 176.870 0.168 0.000 1.058 336 L CA -1.026 53.993 54.840 0.299 0.000 0.803 336 L CB 0.243 42.450 42.059 0.247 0.000 1.212 336 L HN 0.266 nan 8.230 nan 0.000 0.451 337 E N 1.727 122.012 120.200 0.141 0.000 2.442 337 E HA -0.022 4.323 4.350 -0.010 0.000 0.262 337 E C -1.674 174.909 176.600 -0.029 0.000 1.004 337 E CA -1.394 54.991 56.400 -0.025 0.000 0.928 337 E CB 0.390 29.937 29.700 -0.256 0.000 0.937 337 E HN 0.315 nan 8.360 nan 0.000 0.446 338 P HA -0.195 nan 4.420 nan 0.000 0.216 338 P C 0.997 178.289 177.300 -0.013 0.000 1.150 338 P CA 2.047 65.140 63.100 -0.012 0.000 0.843 338 P CB 0.191 31.893 31.700 0.004 0.000 0.787 339 A N -0.791 122.007 122.820 -0.037 0.000 1.972 339 A HA -0.146 4.168 4.320 -0.010 0.000 0.219 339 A C 2.281 179.849 177.584 -0.027 0.000 1.169 339 A CA 1.707 53.721 52.037 -0.037 0.000 0.635 339 A CB -1.602 17.356 19.000 -0.069 0.000 0.810 339 A HN 0.072 nan 8.150 nan 0.000 0.446 340 V N -0.511 119.393 119.914 -0.018 0.000 2.453 340 V HA -0.165 3.950 4.120 -0.010 0.000 0.247 340 V C 2.524 178.692 176.094 0.123 0.000 1.048 340 V CA 1.675 63.987 62.300 0.020 0.000 1.049 340 V CB -0.484 31.403 31.823 0.107 0.000 0.672 340 V HN 0.375 nan 8.190 nan 0.000 0.457 341 V N 1.005 120.990 119.914 0.119 0.000 2.358 341 V HA -0.250 3.865 4.120 -0.010 0.000 0.246 341 V C 2.649 178.866 176.094 0.205 0.000 1.047 341 V CA 2.439 64.854 62.300 0.191 0.000 1.035 341 V CB -1.374 30.416 31.823 -0.055 0.000 0.658 341 V HN 0.746 nan 8.190 nan 0.000 0.452 342 D N 0.063 120.524 120.400 0.101 0.000 2.144 342 D HA -0.092 4.542 4.640 -0.010 0.000 0.199 342 D C 2.192 178.521 176.300 0.049 0.000 0.984 342 D CA 1.693 55.738 54.000 0.076 0.000 0.834 342 D CB -0.414 40.413 40.800 0.045 0.000 0.955 342 D HN 0.562 nan 8.370 nan 0.000 0.465 343 A N -0.543 122.283 122.820 0.010 0.000 1.908 343 A HA 0.117 4.431 4.320 -0.010 0.000 0.218 343 A C 2.033 179.578 177.584 -0.065 0.000 1.181 343 A CA 1.548 53.546 52.037 -0.065 0.000 0.627 343 A CB -0.731 18.179 19.000 -0.150 0.000 0.818 343 A HN 0.448 nan 8.150 nan 0.000 0.445 344 F N 0.071 120.001 119.950 -0.034 0.000 2.234 344 F HA -0.119 4.401 4.527 -0.011 0.000 0.299 344 F C 2.208 177.951 175.800 -0.095 0.000 1.087 344 F CA 1.545 59.478 58.000 -0.112 0.000 1.340 344 F CB -0.539 38.332 39.000 -0.215 0.000 1.031 344 F HN 0.294 nan 8.300 nan 0.000 0.500 345 N N -0.151 118.637 118.700 0.147 0.000 2.142 345 N HA -0.155 4.579 4.740 -0.010 0.000 0.186 345 N C 1.778 177.121 175.510 -0.279 0.000 1.023 345 N CA 1.162 54.212 53.050 -0.000 0.000 0.852 345 N CB -0.139 38.364 38.487 0.028 0.000 0.998 345 N HN 0.278 nan 8.380 nan 0.000 0.424 346 Q N -0.354 119.358 119.800 -0.147 0.000 2.096 346 Q HA -0.149 4.185 4.340 -0.010 0.000 0.204 346 Q C 2.037 178.015 176.000 -0.037 0.000 0.982 346 Q CA 1.611 57.357 55.803 -0.094 0.000 0.850 346 Q CB -0.232 28.494 28.738 -0.019 0.000 0.901 346 Q HN 0.486 nan 8.270 nan 0.000 0.422 347 A N 1.180 124.000 122.820 -0.000 0.000 1.865 347 A HA -0.217 4.097 4.320 -0.010 0.000 0.217 347 A C 1.774 179.429 177.584 0.118 0.000 1.191 347 A CA 1.323 53.391 52.037 0.051 0.000 0.623 347 A CB -1.367 17.662 19.000 0.048 0.000 0.826 347 A HN 0.775 nan 8.150 nan 0.000 0.444 348 W N 0.505 121.765 121.300 -0.067 0.000 2.338 348 W HA -0.263 4.395 4.660 -0.004 0.000 0.304 348 W C 1.911 178.493 176.519 0.104 0.000 1.212 348 W CA 1.874 59.199 57.345 -0.033 0.000 1.264 348 W CB -0.585 28.836 29.460 -0.064 0.000 1.142 348 W HN 0.655 nan 8.180 nan 0.000 0.512 349 H N 0.086 118.997 119.070 -0.265 0.000 2.421 349 H HA -0.207 4.348 4.556 -0.001 0.000 0.298 349 H C 2.193 177.377 175.328 -0.241 0.000 1.087 349 H CA 1.172 56.994 56.048 -0.377 0.000 1.330 349 H CB -0.128 29.538 29.762 -0.160 0.000 1.388 349 H HN 0.086 nan 8.280 nan 0.000 0.526 350 L N 0.871 122.110 121.223 0.026 0.000 2.131 350 L HA -0.120 4.215 4.340 -0.010 0.000 0.210 350 L C 2.251 179.184 176.870 0.105 0.000 1.092 350 L CA 1.243 56.135 54.840 0.087 0.000 0.759 350 L CB -0.193 41.946 42.059 0.132 0.000 0.903 350 L HN 0.296 nan 8.230 nan 0.000 0.435 351 V N -5.238 114.666 119.914 -0.016 0.000 3.643 351 V HA 0.375 4.489 4.120 -0.010 0.000 0.280 351 V C 2.188 178.120 176.094 -0.271 0.000 1.351 351 V CA 0.530 62.778 62.300 -0.087 0.000 1.073 351 V CB -0.608 31.157 31.823 -0.097 0.000 0.863 351 V HN 0.165 nan 8.190 nan 0.000 0.436 352 A N 2.096 124.592 122.820 -0.541 0.000 1.940 352 A HA -0.259 4.056 4.320 -0.010 0.000 0.219 352 A C 2.063 179.453 177.584 -0.323 0.000 1.176 352 A CA 2.347 53.861 52.037 -0.873 0.000 0.631 352 A CB -1.159 17.033 19.000 -1.347 0.000 0.814 352 A HN 1.035 nan 8.150 nan 0.000 0.446 353 H N -0.168 118.731 119.070 -0.284 0.000 2.489 353 H HA -0.009 4.538 4.556 -0.015 0.000 0.293 353 H C 1.159 176.421 175.328 -0.108 0.000 1.066 353 H CA 1.341 57.285 56.048 -0.174 0.000 1.305 353 H CB -0.151 29.502 29.762 -0.181 0.000 1.386 353 H HN 0.688 nan 8.280 nan 0.000 0.551 354 E N -0.004 119.816 120.200 -0.633 0.000 2.887 354 E HA 0.151 4.496 4.350 -0.010 0.000 0.206 354 E C -0.652 175.834 176.600 -0.191 0.000 0.983 354 E CA -0.588 55.552 56.400 -0.432 0.000 1.141 354 E CB -0.453 28.890 29.700 -0.595 0.000 1.061 354 E HN 0.289 nan 8.360 nan 0.000 0.468 355 C N 3.643 122.894 119.300 -0.083 0.000 2.634 355 C HA 0.203 4.658 4.460 -0.010 0.000 0.418 355 C C -1.649 173.344 174.990 0.005 0.000 1.373 355 C CA -1.321 57.741 59.018 0.073 0.000 1.756 355 C CB -0.129 27.787 27.740 0.294 0.000 2.589 355 C HN 0.430 nan 8.230 nan 0.000 0.602 356 P HA 0.111 nan 4.420 nan 0.000 0.271 356 P C -0.642 176.586 177.300 -0.120 0.000 1.218 356 P CA 0.048 63.077 63.100 -0.118 0.000 0.780 356 P CB 0.399 31.969 31.700 -0.217 0.000 0.901 357 N N 1.400 119.941 118.700 -0.266 0.000 2.492 357 N HA -0.051 4.684 4.740 -0.010 0.000 0.262 357 N C 1.150 176.421 175.510 -0.398 0.000 1.202 357 N CA 0.041 52.765 53.050 -0.543 0.000 0.926 357 N CB 0.021 37.834 38.487 -1.123 0.000 1.078 357 N HN 0.531 nan 8.380 nan 0.000 0.454 358 Y N 1.015 121.159 120.300 -0.259 0.000 2.561 358 Y HA 0.142 4.684 4.550 -0.013 0.000 0.291 358 Y C 0.157 176.129 175.900 0.119 0.000 1.141 358 Y CA -0.306 57.801 58.100 0.012 0.000 1.303 358 Y CB -0.460 38.086 38.460 0.143 0.000 1.015 358 Y HN 0.328 nan 8.280 nan 0.000 0.547 359 F N -0.026 119.760 119.950 -0.274 0.000 2.523 359 F HA 0.903 5.420 4.527 -0.016 0.000 0.329 359 F C -0.200 175.566 175.800 -0.057 0.000 1.061 359 F CA -2.195 55.708 58.000 -0.163 0.000 0.967 359 F CB 1.244 40.019 39.000 -0.375 0.000 1.218 359 F HN -0.316 nan 8.300 nan 0.000 0.480 360 R N 0.000 120.621 120.500 0.202 0.000 2.786 360 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 360 R CA 0.000 56.202 56.100 0.169 0.000 0.921 360 R CB 0.000 30.378 30.300 0.131 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535