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_B DATA FIRST_RESID 38 DATA SEQUENCE RVASVLGTME MGRRMDAPAS AAAVRAFLER GHTELDTAFM YSDGQSETIL DATA SEQUENCE GGLGLGLGXX XCRVKIATKA 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 0.000 176.334 176.300 0.057 0.000 0.893 38 R CA 0.000 56.122 56.100 0.037 0.000 0.921 38 R CB 0.000 30.315 30.300 0.025 0.000 0.687 39 V N 3.106 123.062 119.914 0.070 0.000 2.540 39 V HA 0.424 4.444 4.120 -0.168 0.000 0.297 39 V C 0.790 176.991 176.094 0.178 0.000 1.024 39 V CA 0.539 62.898 62.300 0.099 0.000 1.105 39 V CB 0.658 32.513 31.823 0.053 0.000 0.938 39 V HN 0.440 nan 8.190 nan 0.000 0.482 40 A N 5.162 128.048 122.820 0.111 0.000 2.272 40 A HA 0.722 4.942 4.320 -0.168 0.000 0.275 40 A C 0.329 177.973 177.584 0.101 0.000 1.096 40 A CA -0.362 51.734 52.037 0.097 0.000 0.822 40 A CB 0.579 19.598 19.000 0.031 0.000 1.088 40 A HN 0.767 nan 8.150 nan 0.000 0.495 41 S N -0.978 114.724 115.700 0.002 0.000 2.500 41 S HA 0.603 4.972 4.470 -0.168 0.000 0.301 41 S C -0.810 173.821 174.600 0.052 0.000 1.092 41 S CA -0.504 57.668 58.200 -0.046 0.000 1.030 41 S CB 1.596 64.591 63.200 -0.342 0.000 1.031 41 S HN 0.612 nan 8.310 nan 0.000 0.483 42 V N 3.007 122.933 119.914 0.020 0.000 2.680 42 V HA 0.497 4.517 4.120 -0.168 0.000 0.309 42 V C -0.739 175.208 176.094 -0.245 0.000 1.052 42 V CA -0.877 61.416 62.300 -0.012 0.000 0.908 42 V CB 1.851 33.587 31.823 -0.145 0.000 1.001 42 V HN 0.739 nan 8.190 nan 0.000 0.431 43 L N 3.619 124.446 121.223 -0.660 0.000 2.265 43 L HA 0.732 4.971 4.340 -0.168 0.000 0.288 43 L C 0.675 177.348 176.870 -0.329 0.000 1.058 43 L CA 0.419 54.811 54.840 -0.747 0.000 0.809 43 L CB 0.769 42.091 42.059 -1.230 0.000 1.179 43 L HN 0.780 nan 8.230 nan 0.000 0.429 44 G N 2.107 110.778 108.800 -0.216 0.000 2.370 44 G HA2 0.409 4.268 3.960 -0.168 0.000 0.272 44 G HA3 0.409 4.268 3.960 -0.168 0.000 0.272 44 G C 0.429 175.236 174.900 -0.155 0.000 1.208 44 G CA 0.263 45.280 45.100 -0.139 0.000 0.856 44 G HN 0.781 nan 8.290 nan 0.000 0.500 45 T N 0.498 114.982 114.554 -0.117 0.000 3.228 45 T HA 0.131 4.380 4.350 -0.168 0.000 0.278 45 T C 1.750 176.344 174.700 -0.176 0.000 1.014 45 T CA -0.198 61.844 62.100 -0.096 0.000 0.904 45 T CB -0.006 68.860 68.868 -0.003 0.000 1.110 45 T HN 0.384 nan 8.240 nan 0.000 0.541 46 M N 0.823 120.162 119.600 -0.435 0.000 2.213 46 M HA 0.013 4.392 4.480 -0.168 0.000 0.263 46 M C 1.849 177.894 176.300 -0.424 0.000 1.062 46 M CA 1.716 56.529 55.300 -0.812 0.000 1.105 46 M CB -0.005 32.047 32.600 -0.914 0.000 1.385 46 M HN 0.188 nan 8.290 nan 0.000 0.417 47 E N 0.042 120.079 120.200 -0.273 0.000 2.489 47 E HA 0.135 4.385 4.350 -0.168 0.000 0.193 47 E C -0.193 176.342 176.600 -0.109 0.000 1.057 47 E CA 0.152 56.446 56.400 -0.177 0.000 0.866 47 E CB -0.075 29.539 29.700 -0.144 0.000 0.916 47 E HN 0.467 nan 8.360 nan 0.000 0.500 48 M N -0.180 119.362 119.600 -0.095 0.000 2.220 48 M HA 0.217 4.597 4.480 -0.168 0.000 0.343 48 M C 0.839 177.120 176.300 -0.031 0.000 1.470 48 M CA 0.741 56.011 55.300 -0.049 0.000 1.161 48 M CB 0.664 33.243 32.600 -0.034 0.000 1.737 48 M HN 0.277 nan 8.290 nan 0.000 0.464 49 G N 2.406 111.193 108.800 -0.023 0.000 2.176 49 G HA2 -0.237 3.623 3.960 -0.168 0.000 0.232 49 G HA3 -0.237 3.623 3.960 -0.168 0.000 0.232 49 G C 0.507 175.401 174.900 -0.010 0.000 0.986 49 G CA 0.505 45.598 45.100 -0.011 0.000 0.643 49 G HN 0.663 nan 8.290 nan 0.000 0.522 50 R N -0.420 120.065 120.500 -0.025 0.000 1.787 50 R HA 0.418 4.658 4.340 -0.168 0.000 0.132 50 R C 2.466 178.756 176.300 -0.016 0.000 2.093 50 R CA 0.235 56.323 56.100 -0.018 0.000 1.747 50 R CB -0.095 30.178 30.300 -0.045 0.000 1.388 50 R HN 0.126 nan 8.270 nan 0.000 0.484 51 R N 0.161 120.644 120.500 -0.029 0.000 2.148 51 R HA 0.108 4.347 4.340 -0.168 0.000 0.223 51 R C 0.288 176.577 176.300 -0.017 0.000 1.088 51 R CA 0.799 56.889 56.100 -0.018 0.000 0.985 51 R CB -0.032 30.256 30.300 -0.020 0.000 0.880 51 R HN 0.307 nan 8.270 nan 0.000 0.451 52 M N 2.447 122.031 119.600 -0.027 0.000 2.101 52 M HA 0.099 4.479 4.480 -0.168 0.000 0.340 52 M C -0.608 175.684 176.300 -0.015 0.000 1.057 52 M CA -0.904 54.383 55.300 -0.021 0.000 0.984 52 M CB 1.647 34.230 32.600 -0.029 0.000 1.560 52 M HN -0.030 nan 8.290 nan 0.000 0.435 53 D N 2.673 123.069 120.400 -0.007 0.000 2.393 53 D HA 0.249 4.789 4.640 -0.168 0.000 0.246 53 D C 0.969 177.268 176.300 -0.002 0.000 1.275 53 D CA -0.388 53.610 54.000 -0.003 0.000 0.979 53 D CB 0.563 41.363 40.800 0.000 0.000 1.101 53 D HN 0.568 nan 8.370 nan 0.000 0.505 54 A N -0.088 122.732 122.820 0.000 0.000 1.877 54 A HA -0.046 4.174 4.320 -0.168 0.000 0.216 54 A C -0.363 177.224 177.584 0.005 0.000 1.186 54 A CA 1.559 53.598 52.037 0.002 0.000 0.620 54 A CB -1.784 17.219 19.000 0.004 0.000 0.822 54 A HN 0.575 nan 8.150 nan 0.000 0.443 55 P HA -0.140 nan 4.420 nan 0.000 0.215 55 P C 1.766 179.070 177.300 0.008 0.000 1.157 55 P CA 2.049 65.154 63.100 0.007 0.000 0.868 55 P CB -0.169 31.535 31.700 0.007 0.000 0.788 56 A N -0.572 122.251 122.820 0.005 0.000 1.902 56 A HA -0.181 4.039 4.320 -0.168 0.000 0.217 56 A C 2.353 179.939 177.584 0.003 0.000 1.181 56 A CA 2.242 54.281 52.037 0.004 0.000 0.623 56 A CB -1.586 17.414 19.000 0.000 0.000 0.818 56 A HN 0.140 nan 8.150 nan 0.000 0.443 57 S N 0.082 115.781 115.700 -0.001 0.000 2.359 57 S HA -0.089 4.280 4.470 -0.168 0.000 0.224 57 S C 2.314 176.918 174.600 0.008 0.000 1.035 57 S CA 1.307 59.505 58.200 -0.004 0.000 1.018 57 S CB -0.546 62.650 63.200 -0.007 0.000 0.876 57 S HN 0.820 nan 8.310 nan 0.000 0.448 58 A N 1.557 124.385 122.820 0.013 0.000 1.933 58 A HA 0.120 4.339 4.320 -0.168 0.000 0.218 58 A C 2.357 179.959 177.584 0.031 0.000 1.175 58 A CA 1.694 53.745 52.037 0.023 0.000 0.628 58 A CB -1.055 17.957 19.000 0.020 0.000 0.814 58 A HN 0.522 nan 8.150 nan 0.000 0.444 59 A N -0.165 122.671 122.820 0.026 0.000 1.930 59 A HA 0.193 4.412 4.320 -0.168 0.000 0.217 59 A C 2.488 180.098 177.584 0.044 0.000 1.175 59 A CA 1.949 54.005 52.037 0.031 0.000 0.627 59 A CB -0.963 18.051 19.000 0.023 0.000 0.815 59 A HN 1.009 nan 8.150 nan 0.000 0.443 60 A N -0.387 122.454 122.820 0.036 0.000 1.865 60 A HA -0.056 4.164 4.320 -0.168 0.000 0.217 60 A C 2.229 179.862 177.584 0.081 0.000 1.191 60 A CA 1.916 53.979 52.037 0.043 0.000 0.623 60 A CB -1.106 17.898 19.000 0.006 0.000 0.826 60 A HN 0.420 nan 8.150 nan 0.000 0.444 61 V N -0.083 119.872 119.914 0.069 0.000 2.332 61 V HA -0.297 3.722 4.120 -0.168 0.000 0.248 61 V C 2.653 178.850 176.094 0.172 0.000 1.055 61 V CA 2.431 64.802 62.300 0.120 0.000 1.038 61 V CB -0.833 31.039 31.823 0.081 0.000 0.651 61 V HN 0.611 nan 8.190 nan 0.000 0.450 62 R N -0.154 120.411 120.500 0.109 0.000 2.080 62 R HA -0.195 4.044 4.340 -0.168 0.000 0.236 62 R C 2.401 178.759 176.300 0.097 0.000 1.137 62 R CA 1.772 57.924 56.100 0.088 0.000 0.943 62 R CB -0.567 29.766 30.300 0.055 0.000 0.846 62 R HN 0.509 nan 8.270 nan 0.000 0.431 63 A N 0.383 123.266 122.820 0.104 0.000 1.917 63 A HA -0.236 3.984 4.320 -0.168 0.000 0.219 63 A C 2.001 179.680 177.584 0.159 0.000 1.182 63 A CA 1.572 53.672 52.037 0.104 0.000 0.633 63 A CB -0.846 18.213 19.000 0.097 0.000 0.819 63 A HN 0.524 nan 8.150 nan 0.000 0.448 64 F N 0.593 120.577 119.950 0.057 0.000 2.075 64 F HA -0.149 4.276 4.527 -0.169 0.000 0.297 64 F C 1.972 177.837 175.800 0.109 0.000 1.113 64 F CA 1.879 59.943 58.000 0.106 0.000 1.218 64 F CB -0.370 38.679 39.000 0.082 0.000 0.984 64 F HN 0.143 nan 8.300 nan 0.000 0.472 65 L N -0.039 121.234 121.223 0.084 0.000 2.046 65 L HA -0.201 4.039 4.340 -0.168 0.000 0.208 65 L C 2.342 179.144 176.870 -0.112 0.000 1.077 65 L CA 1.622 56.425 54.840 -0.062 0.000 0.747 65 L CB -0.905 41.187 42.059 0.055 0.000 0.896 65 L HN 0.181 nan 8.230 nan 0.000 0.432 66 E N -0.073 120.097 120.200 -0.050 0.000 2.273 66 E HA -0.194 4.055 4.350 -0.168 0.000 0.198 66 E C 1.840 178.366 176.600 -0.124 0.000 1.002 66 E CA 0.647 57.008 56.400 -0.065 0.000 0.828 66 E CB 0.089 29.776 29.700 -0.022 0.000 0.747 66 E HN 0.305 nan 8.360 nan 0.000 0.491 67 R N -0.712 119.677 120.500 -0.186 0.000 2.310 67 R HA 0.054 4.293 4.340 -0.168 0.000 0.202 67 R C 1.190 177.165 176.300 -0.542 0.000 0.933 67 R CA 0.754 56.676 56.100 -0.296 0.000 1.054 67 R CB 0.644 30.809 30.300 -0.226 0.000 0.985 67 R HN 0.314 nan 8.270 nan 0.000 0.489 68 G N 0.872 109.397 108.800 -0.459 0.000 2.175 68 G HA2 -0.224 3.636 3.960 -0.168 0.000 0.244 68 G HA3 -0.224 3.636 3.960 -0.168 0.000 0.244 68 G C 0.129 174.731 174.900 -0.497 0.000 0.982 68 G CA -0.084 44.760 45.100 -0.427 0.000 0.641 68 G HN 0.377 nan 8.290 nan 0.000 0.527 69 H N 0.110 118.897 119.070 -0.472 0.000 2.546 69 H HA 0.585 5.042 4.556 -0.165 0.000 0.365 69 H C 1.532 176.590 175.328 -0.451 0.000 1.220 69 H CA 0.932 56.600 56.048 -0.634 0.000 1.386 69 H CB 1.350 30.255 29.762 -1.429 0.000 1.510 69 H HN 0.428 nan 8.280 nan 0.000 0.591 70 T N -2.817 111.736 114.554 -0.002 0.000 3.046 70 T HA 0.135 4.384 4.350 -0.168 0.000 0.270 70 T C 0.391 175.267 174.700 0.293 0.000 0.920 70 T CA -0.342 61.842 62.100 0.141 0.000 0.874 70 T CB 0.664 69.581 68.868 0.081 0.000 1.214 70 T HN 0.462 nan 8.240 nan 0.000 0.536 71 E N 1.106 121.558 120.200 0.419 0.000 2.171 71 E HA 0.652 4.901 4.350 -0.168 0.000 0.271 71 E C -1.336 175.392 176.600 0.214 0.000 0.916 71 E CA -0.764 55.805 56.400 0.282 0.000 0.774 71 E CB 1.163 30.982 29.700 0.199 0.000 1.128 71 E HN 0.362 nan 8.360 nan 0.000 0.403 72 L N 3.296 124.589 121.223 0.116 0.000 2.365 72 L HA 0.474 4.713 4.340 -0.168 0.000 0.273 72 L C -0.737 176.162 176.870 0.048 0.000 1.000 72 L CA -0.957 53.885 54.840 0.003 0.000 0.819 72 L CB 1.919 43.986 42.059 0.015 0.000 1.284 72 L HN 0.554 nan 8.230 nan 0.000 0.418 73 D N 1.225 121.636 120.400 0.017 0.000 2.381 73 D HA 0.487 5.026 4.640 -0.168 0.000 0.235 73 D C -0.475 175.882 176.300 0.096 0.000 1.068 73 D CA -0.001 54.043 54.000 0.073 0.000 0.832 73 D CB 1.732 42.569 40.800 0.061 0.000 1.101 73 D HN 0.496 nan 8.370 nan 0.000 0.515 74 T N 1.761 116.363 114.554 0.081 0.000 2.645 74 T HA 0.901 5.150 4.350 -0.168 0.000 0.273 74 T C -1.661 172.884 174.700 -0.258 0.000 0.960 74 T CA -0.253 61.901 62.100 0.090 0.000 1.051 74 T CB 1.091 70.009 68.868 0.084 0.000 1.366 74 T HN 0.554 nan 8.240 nan 0.000 0.536 75 A N -0.196 122.335 122.820 -0.481 0.000 2.599 75 A HA 0.577 4.796 4.320 -0.168 0.000 0.294 75 A C -0.007 177.424 177.584 -0.255 0.000 1.055 75 A CA -0.494 51.187 52.037 -0.593 0.000 0.683 75 A CB 0.131 18.346 19.000 -1.307 0.000 1.278 75 A HN 0.858 nan 8.150 nan 0.000 0.412 76 F N 1.950 121.793 119.950 -0.178 0.000 2.154 76 F HA -0.267 4.159 4.527 -0.169 0.000 0.301 76 F C 2.018 177.804 175.800 -0.023 0.000 1.087 76 F CA 3.186 61.151 58.000 -0.057 0.000 1.274 76 F CB -0.019 38.974 39.000 -0.011 0.000 1.009 76 F HN 0.649 nan 8.300 nan 0.000 0.485 77 M N -1.370 118.303 119.600 0.122 0.000 2.506 77 M HA 0.075 4.454 4.480 -0.168 0.000 0.260 77 M C -0.019 176.375 176.300 0.156 0.000 1.104 77 M CA 0.739 56.144 55.300 0.176 0.000 1.112 77 M CB -1.269 31.563 32.600 0.385 0.000 1.401 77 M HN 0.030 nan 8.290 nan 0.000 0.473 78 Y N 3.371 123.676 120.300 0.009 0.000 2.544 78 Y HA 0.114 4.562 4.550 -0.169 0.000 0.330 78 Y C 1.049 176.905 175.900 -0.072 0.000 1.136 78 Y CA -0.182 57.881 58.100 -0.062 0.000 1.417 78 Y CB 0.236 38.655 38.460 -0.069 0.000 1.229 78 Y HN 0.620 nan 8.280 nan 0.000 0.532 79 S N 1.701 117.448 115.700 0.079 0.000 3.425 79 S HA -0.319 4.050 4.470 -0.168 0.000 0.377 79 S C -0.202 174.421 174.600 0.038 0.000 0.989 79 S CA 0.673 58.895 58.200 0.038 0.000 1.183 79 S CB -1.744 61.460 63.200 0.008 0.000 0.908 79 S HN 0.983 nan 8.310 nan 0.000 0.472 80 D N -0.562 119.868 120.400 0.050 0.000 2.772 80 D HA -0.209 4.330 4.640 -0.168 0.000 0.233 80 D C 1.198 177.445 176.300 -0.088 0.000 1.143 80 D CA 1.998 56.000 54.000 0.004 0.000 0.700 80 D CB -1.650 39.172 40.800 0.036 0.000 1.076 80 D HN 1.918 nan 8.370 nan 0.000 0.430 81 G N -0.384 108.337 108.800 -0.131 0.000 2.175 81 G HA2 -0.396 3.463 3.960 -0.168 0.000 0.244 81 G HA3 -0.396 3.463 3.960 -0.168 0.000 0.244 81 G C 0.857 175.708 174.900 -0.081 0.000 0.982 81 G CA 0.757 45.747 45.100 -0.184 0.000 0.641 81 G HN 0.397 nan 8.290 nan 0.000 0.527 82 Q N 0.908 120.687 119.800 -0.036 0.000 2.187 82 Q HA 0.185 4.424 4.340 -0.168 0.000 0.199 82 Q C 2.670 178.670 176.000 -0.001 0.000 0.957 82 Q CA 2.009 57.804 55.803 -0.014 0.000 0.857 82 Q CB -0.439 28.296 28.738 -0.004 0.000 0.929 82 Q HN 0.582 nan 8.270 nan 0.000 0.453 83 S N 0.117 115.829 115.700 0.020 0.000 2.353 83 S HA -0.201 4.169 4.470 -0.168 0.000 0.222 83 S C 1.628 176.245 174.600 0.029 0.000 1.035 83 S CA 1.592 59.816 58.200 0.041 0.000 1.025 83 S CB -0.148 63.125 63.200 0.121 0.000 0.902 83 S HN 0.476 nan 8.310 nan 0.000 0.440 84 E N -0.169 120.042 120.200 0.018 0.000 2.085 84 E HA -0.112 4.138 4.350 -0.168 0.000 0.194 84 E C 2.223 178.825 176.600 0.005 0.000 0.994 84 E CA 1.675 58.081 56.400 0.009 0.000 0.801 84 E CB -0.406 29.289 29.700 -0.008 0.000 0.743 84 E HN 0.532 nan 8.360 nan 0.000 0.453 85 T N 1.376 115.926 114.554 -0.007 0.000 2.746 85 T HA -0.126 4.124 4.350 -0.168 0.000 0.267 85 T C 1.983 176.684 174.700 0.003 0.000 1.039 85 T CA 0.875 62.972 62.100 -0.005 0.000 1.142 85 T CB -0.168 68.692 68.868 -0.014 0.000 0.866 85 T HN 0.106 nan 8.240 nan 0.000 0.444 86 I N 0.709 121.282 120.570 0.004 0.000 2.179 86 I HA -0.142 3.927 4.170 -0.168 0.000 0.242 86 I C 2.257 178.381 176.117 0.012 0.000 1.088 86 I CA 1.246 62.550 61.300 0.007 0.000 1.357 86 I CB -0.378 37.624 38.000 0.005 0.000 1.051 86 I HN 0.198 nan 8.210 nan 0.000 0.409 87 L N 0.304 121.536 121.223 0.015 0.000 2.079 87 L HA -0.161 4.078 4.340 -0.168 0.000 0.210 87 L C 2.572 179.456 176.870 0.023 0.000 1.081 87 L CA 1.513 56.366 54.840 0.021 0.000 0.752 87 L CB -1.085 40.990 42.059 0.026 0.000 0.896 87 L HN 0.342 nan 8.230 nan 0.000 0.433 88 G N -0.674 108.137 108.800 0.019 0.000 2.484 88 G HA2 -0.115 3.745 3.960 -0.168 0.000 0.218 88 G HA3 -0.115 3.745 3.960 -0.168 0.000 0.218 88 G C 1.414 176.324 174.900 0.015 0.000 1.130 88 G CA 0.596 45.707 45.100 0.018 0.000 0.784 88 G HN 0.492 nan 8.290 nan 0.000 0.543 89 G N 0.126 108.934 108.800 0.014 0.000 3.141 89 G HA2 0.220 4.079 3.960 -0.168 0.000 0.218 89 G HA3 0.220 4.079 3.960 -0.168 0.000 0.218 89 G C 1.248 176.157 174.900 0.014 0.000 1.170 89 G CA -0.298 44.809 45.100 0.012 0.000 0.769 89 G HN 0.393 nan 8.290 nan 0.000 0.546 90 L N 0.421 121.655 121.223 0.019 0.000 2.591 90 L HA 0.209 4.448 4.340 -0.168 0.000 0.228 90 L C 1.897 178.780 176.870 0.022 0.000 1.133 90 L CA 0.316 55.169 54.840 0.021 0.000 0.880 90 L CB -0.090 41.986 42.059 0.028 0.000 1.033 90 L HN 0.289 nan 8.230 nan 0.000 0.450 91 G N 0.847 109.658 108.800 0.019 0.000 2.283 91 G HA2 -0.297 3.563 3.960 -0.168 0.000 0.280 91 G HA3 -0.297 3.563 3.960 -0.168 0.000 0.280 91 G C 0.725 175.638 174.900 0.022 0.000 1.029 91 G CA 0.335 45.446 45.100 0.018 0.000 0.840 91 G HN 0.413 nan 8.290 nan 0.000 0.505 92 L N -0.087 121.152 121.223 0.027 0.000 2.554 92 L HA 0.309 4.548 4.340 -0.168 0.000 0.226 92 L C 2.076 178.964 176.870 0.030 0.000 1.137 92 L CA 0.518 55.378 54.840 0.033 0.000 0.863 92 L CB -0.205 41.880 42.059 0.044 0.000 0.985 92 L HN 0.922 nan 8.230 nan 0.000 0.451 93 G N 0.946 109.761 108.800 0.024 0.000 2.359 93 G HA2 -0.273 3.587 3.960 -0.168 0.000 0.298 93 G HA3 -0.273 3.587 3.960 -0.168 0.000 0.298 93 G C 0.666 175.581 174.900 0.025 0.000 1.030 93 G CA 0.087 45.200 45.100 0.021 0.000 1.149 93 G HN 0.333 nan 8.290 nan 0.000 0.512 94 L N -0.544 120.696 121.223 0.029 0.000 2.353 94 L HA 0.163 4.402 4.340 -0.168 0.000 0.220 94 L C 1.944 178.835 176.870 0.034 0.000 1.133 94 L CA 1.299 56.161 54.840 0.036 0.000 0.798 94 L CB -0.259 41.825 42.059 0.041 0.000 0.922 94 L HN 0.592 nan 8.230 nan 0.000 0.445 100 R N 2.954 123.474 120.500 0.033 0.000 2.093 100 R HA 0.133 4.372 4.340 -0.168 0.000 0.224 100 R C 0.407 176.739 176.300 0.053 0.000 1.101 100 R CA 1.284 57.405 56.100 0.035 0.000 0.979 100 R CB 0.151 30.465 30.300 0.023 0.000 0.877 100 R HN 0.655 nan 8.270 nan 0.000 0.441 101 V N 3.450 123.402 119.914 0.064 0.000 2.530 101 V HA 0.114 4.133 4.120 -0.168 0.000 0.282 101 V C -0.155 175.995 176.094 0.093 0.000 1.048 101 V CA -0.099 62.256 62.300 0.092 0.000 0.997 101 V CB 1.354 33.234 31.823 0.094 0.000 0.987 101 V HN 0.133 nan 8.190 nan 0.000 0.477 102 K N 4.285 124.755 120.400 0.116 0.000 2.159 102 K HA 0.606 4.826 4.320 -0.168 0.000 0.266 102 K C -0.793 175.878 176.600 0.120 0.000 0.975 102 K CA -0.733 55.622 56.287 0.114 0.000 0.865 102 K CB 2.433 35.008 32.500 0.126 0.000 1.087 102 K HN 0.516 nan 8.250 nan 0.000 0.446 103 I N 1.258 121.891 120.570 0.105 0.000 2.465 103 I HA 0.445 4.514 4.170 -0.168 0.000 0.291 103 I C -1.156 175.029 176.117 0.113 0.000 1.014 103 I CA -0.534 60.827 61.300 0.102 0.000 1.093 103 I CB 1.690 39.739 38.000 0.082 0.000 1.267 103 I HN 0.685 nan 8.210 nan 0.000 0.431 104 A N 4.741 127.640 122.820 0.131 0.000 2.350 104 A HA 0.865 5.085 4.320 -0.168 0.000 0.324 104 A C -0.393 177.275 177.584 0.141 0.000 1.118 104 A CA -0.391 51.741 52.037 0.158 0.000 0.783 104 A CB 1.438 20.600 19.000 0.269 0.000 1.236 104 A HN 0.686 nan 8.150 nan 0.000 0.457 105 T N 0.502 115.149 114.554 0.154 0.000 2.804 105 T HA 0.703 4.953 4.350 -0.168 0.000 0.290 105 T C -1.401 173.355 174.700 0.093 0.000 1.099 105 T CA -0.600 61.560 62.100 0.100 0.000 1.011 105 T CB 1.057 69.993 68.868 0.113 0.000 1.291 105 T HN 0.663 nan 8.240 nan 0.000 0.523 106 K N 0.663 121.039 120.400 -0.041 0.000 2.525 106 K HA 0.724 4.944 4.320 -0.168 0.000 0.254 106 K C -1.349 175.186 176.600 -0.108 0.000 0.934 106 K CA -0.977 55.174 56.287 -0.226 0.000 0.802 106 K CB 2.211 34.409 32.500 -0.503 0.000 1.295 106 K HN 0.638 nan 8.250 nan 0.000 0.433 107 A N 2.141 124.809 122.820 -0.255 0.000 2.306 107 A HA 0.557 4.776 4.320 -0.168 0.000 0.314 107 A C -0.535 176.865 177.584 -0.306 0.000 1.164 107 A CA -0.591 51.324 52.037 -0.203 0.000 0.822 107 A CB 0.169 19.100 19.000 -0.115 0.000 1.130 107 A HN 0.924 nan 8.150 nan 0.000 0.496 108 N N 0.978 119.441 118.700 -0.396 0.000 2.312 108 N HA 0.689 5.328 4.740 -0.168 0.000 0.296 108 N C -2.631 172.495 175.510 -0.640 0.000 1.193 108 N CA -1.688 50.930 53.050 -0.720 0.000 0.773 108 N CB 2.095 39.855 38.487 -1.212 0.000 1.435 108 N HN 0.158 nan 8.380 nan 0.000 0.484 109 P HA 0.134 nan 4.420 nan 0.000 0.255 109 P C -0.567 176.591 177.300 -0.236 0.000 1.248 109 P CA 0.136 62.971 63.100 -0.443 0.000 0.807 109 P CB 0.148 31.617 31.700 -0.386 0.000 1.150 110 W N 1.306 122.576 121.300 -0.050 0.000 2.086 110 W HA 0.146 4.703 4.660 -0.171 0.000 0.355 110 W C 0.754 177.279 176.519 0.010 0.000 1.313 110 W CA 0.151 57.485 57.345 -0.018 0.000 1.358 110 W CB -0.599 28.858 29.460 -0.006 0.000 1.166 110 W HN 0.076 nan 8.180 nan 0.000 0.630 111 D N -0.343 120.221 120.400 0.274 0.000 2.811 111 D HA -0.167 4.373 4.640 -0.168 0.000 0.231 111 D C 1.197 177.561 176.300 0.106 0.000 1.157 111 D CA 1.942 56.037 54.000 0.158 0.000 0.716 111 D CB -1.470 39.430 40.800 0.166 0.000 1.077 111 D HN 0.825 nan 8.370 nan 0.000 0.428 112 G N -0.679 108.175 108.800 0.090 0.000 2.205 112 G HA2 -0.390 3.469 3.960 -0.168 0.000 0.261 112 G HA3 -0.390 3.469 3.960 -0.168 0.000 0.261 112 G C 0.307 175.222 174.900 0.026 0.000 0.980 112 G CA 0.715 45.846 45.100 0.052 0.000 0.632 112 G HN 0.509 nan 8.290 nan 0.000 0.533 113 K N 1.606 122.017 120.400 0.018 0.000 2.368 113 K HA 0.466 4.685 4.320 -0.168 0.000 0.282 113 K C 1.110 177.672 176.600 -0.064 0.000 1.035 113 K CA 0.397 56.662 56.287 -0.036 0.000 0.973 113 K CB 1.040 33.491 32.500 -0.082 0.000 0.957 113 K HN 0.473 nan 8.250 nan 0.000 0.474 114 S N 2.483 118.142 115.700 -0.068 0.000 2.566 114 S HA 0.303 4.672 4.470 -0.168 0.000 0.277 114 S C 0.644 175.169 174.600 -0.125 0.000 1.150 114 S CA -0.853 57.299 58.200 -0.080 0.000 1.032 114 S CB 0.292 63.465 63.200 -0.046 0.000 1.157 114 S HN 0.549 nan 8.310 nan 0.000 0.507 115 L N 0.862 122.016 121.223 -0.115 0.000 3.062 115 L HA 0.311 4.551 4.340 -0.168 0.000 0.255 115 L C 0.431 177.266 176.870 -0.059 0.000 1.274 115 L CA -0.496 54.279 54.840 -0.107 0.000 1.047 115 L CB -0.344 41.642 42.059 -0.121 0.000 1.402 115 L HN 0.677 nan 8.230 nan 0.000 0.550 116 K N -0.830 119.542 120.400 -0.046 0.000 2.319 116 K HA 0.180 4.399 4.320 -0.168 0.000 0.265 116 K C -1.909 174.675 176.600 -0.028 0.000 1.000 116 K CA -1.187 55.086 56.287 -0.024 0.000 0.943 116 K CB 0.484 32.974 32.500 -0.017 0.000 0.950 116 K HN -0.242 nan 8.250 nan 0.000 0.485 117 P HA -0.296 nan 4.420 nan 0.000 0.217 117 P C 1.220 178.500 177.300 -0.034 0.000 1.162 117 P CA 2.597 65.682 63.100 -0.025 0.000 0.901 117 P CB -0.428 31.263 31.700 -0.015 0.000 0.793 118 D N -1.023 119.359 120.400 -0.030 0.000 2.123 118 D HA -0.207 4.333 4.640 -0.168 0.000 0.196 118 D C 2.157 178.428 176.300 -0.048 0.000 0.992 118 D CA 1.892 55.871 54.000 -0.034 0.000 0.833 118 D CB -1.310 39.476 40.800 -0.024 0.000 0.954 118 D HN 0.216 nan 8.370 nan 0.000 0.455 119 S N -0.903 114.762 115.700 -0.058 0.000 2.368 119 S HA -0.111 4.258 4.470 -0.168 0.000 0.224 119 S C 2.314 176.847 174.600 -0.111 0.000 1.029 119 S CA 1.674 59.818 58.200 -0.094 0.000 0.988 119 S CB -0.328 62.809 63.200 -0.105 0.000 0.838 119 S HN 0.443 nan 8.310 nan 0.000 0.462 120 V N 2.428 122.302 119.914 -0.066 0.000 2.295 120 V HA -0.157 3.862 4.120 -0.168 0.000 0.246 120 V C 2.689 178.772 176.094 -0.018 0.000 1.049 120 V CA 2.287 64.586 62.300 -0.003 0.000 1.024 120 V CB -0.856 30.997 31.823 0.051 0.000 0.648 120 V HN 0.515 nan 8.190 nan 0.000 0.447 121 R N 0.043 120.514 120.500 -0.049 0.000 2.083 121 R HA -0.196 4.044 4.340 -0.168 0.000 0.237 121 R C 2.618 178.874 176.300 -0.072 0.000 1.137 121 R CA 2.031 58.088 56.100 -0.073 0.000 0.951 121 R CB -0.532 29.729 30.300 -0.064 0.000 0.851 121 R HN 0.465 nan 8.270 nan 0.000 0.434 122 S N -0.047 115.613 115.700 -0.067 0.000 2.368 122 S HA -0.166 4.203 4.470 -0.168 0.000 0.225 122 S C 1.900 176.466 174.600 -0.057 0.000 1.030 122 S CA 1.362 59.532 58.200 -0.050 0.000 0.999 122 S CB -0.076 63.094 63.200 -0.049 0.000 0.844 122 S HN 0.488 nan 8.310 nan 0.000 0.459 123 Q N -0.056 119.640 119.800 -0.174 0.000 2.046 123 Q HA -0.092 4.147 4.340 -0.168 0.000 0.200 123 Q C 2.237 178.241 176.000 0.006 0.000 0.975 123 Q CA 1.445 57.069 55.803 -0.298 0.000 0.836 123 Q CB -0.371 28.004 28.738 -0.605 0.000 0.896 123 Q HN 0.476 nan 8.270 nan 0.000 0.428 124 L N 1.389 122.586 121.223 -0.043 0.000 2.017 124 L HA -0.172 4.068 4.340 -0.168 0.000 0.208 124 L C 1.871 178.710 176.870 -0.053 0.000 1.073 124 L CA 1.874 56.644 54.840 -0.118 0.000 0.745 124 L CB -0.424 41.362 42.059 -0.456 0.000 0.894 124 L HN 0.134 nan 8.230 nan 0.000 0.432 125 E N -1.231 118.942 120.200 -0.045 0.000 2.110 125 E HA -0.200 4.049 4.350 -0.168 0.000 0.193 125 E C 1.912 178.532 176.600 0.033 0.000 0.988 125 E CA 1.779 58.169 56.400 -0.018 0.000 0.804 125 E CB -0.130 29.556 29.700 -0.024 0.000 0.745 125 E HN 0.553 nan 8.360 nan 0.000 0.458 126 T N 0.130 114.739 114.554 0.092 0.000 2.777 126 T HA -0.106 4.143 4.350 -0.168 0.000 0.266 126 T C 2.070 176.844 174.700 0.123 0.000 1.040 126 T CA 1.213 63.396 62.100 0.139 0.000 1.141 126 T CB -0.139 68.896 68.868 0.279 0.000 0.868 126 T HN 0.043 nan 8.240 nan 0.000 0.444 127 S N 1.351 117.150 115.700 0.165 0.000 2.382 127 S HA 0.046 4.415 4.470 -0.168 0.000 0.228 127 S C 2.020 176.655 174.600 0.058 0.000 1.027 127 S CA 0.789 59.061 58.200 0.120 0.000 0.991 127 S CB -0.437 62.860 63.200 0.162 0.000 0.823 127 S HN 0.361 nan 8.310 nan 0.000 0.469 128 L N 1.203 122.448 121.223 0.037 0.000 2.046 128 L HA -0.156 4.083 4.340 -0.168 0.000 0.208 128 L C 2.680 179.559 176.870 0.015 0.000 1.077 128 L CA 1.095 55.944 54.840 0.015 0.000 0.747 128 L CB -0.542 41.512 42.059 -0.008 0.000 0.896 128 L HN 0.200 nan 8.230 nan 0.000 0.432 129 K N -0.260 120.151 120.400 0.018 0.000 2.057 129 K HA -0.116 4.103 4.320 -0.168 0.000 0.207 129 K C 2.121 178.729 176.600 0.013 0.000 1.049 129 K CA 1.205 57.500 56.287 0.014 0.000 0.931 129 K CB -0.480 32.030 32.500 0.016 0.000 0.714 129 K HN 0.411 nan 8.250 nan 0.000 0.440 130 R N 0.235 120.745 120.500 0.015 0.000 2.075 130 R HA 0.091 4.330 4.340 -0.168 0.000 0.232 130 R C 2.411 178.717 176.300 0.010 0.000 1.126 130 R CA 1.457 57.560 56.100 0.006 0.000 0.963 130 R CB -0.446 29.850 30.300 -0.007 0.000 0.858 130 R HN 0.225 nan 8.270 nan 0.000 0.435 131 L N 1.123 122.357 121.223 0.018 0.000 2.551 131 L HA -0.048 4.191 4.340 -0.168 0.000 0.228 131 L C 0.202 177.084 176.870 0.019 0.000 1.153 131 L CA 0.407 55.260 54.840 0.022 0.000 0.851 131 L CB -0.332 41.746 42.059 0.031 0.000 0.959 131 L HN 0.274 nan 8.230 nan 0.000 0.451 132 Q N -0.256 119.553 119.800 0.014 0.000 2.452 132 Q HA -0.235 4.005 4.340 -0.168 0.000 0.318 132 Q C -0.305 175.702 176.000 0.011 0.000 1.386 132 Q CA 0.636 56.445 55.803 0.011 0.000 0.872 132 Q CB -2.152 26.592 28.738 0.010 0.000 1.151 132 Q HN 0.683 nan 8.270 nan 0.000 0.417 133 C N -3.533 115.774 119.300 0.011 0.000 3.086 133 C HA 0.697 5.056 4.460 -0.168 0.000 0.311 133 C C -1.699 173.291 174.990 0.001 0.000 1.260 133 C CA -1.329 57.695 59.018 0.010 0.000 1.426 133 C CB 1.931 29.683 27.740 0.019 0.000 1.826 133 C HN 0.200 nan 8.230 nan 0.000 0.474 134 P HA 0.046 nan 4.420 nan 0.000 0.224 134 P C -0.171 177.115 177.300 -0.024 0.000 1.157 134 P CA 1.263 64.352 63.100 -0.018 0.000 0.799 134 P CB 0.295 31.982 31.700 -0.021 0.000 0.809 135 Q N -0.465 119.331 119.800 -0.007 0.000 2.435 135 Q HA 0.500 4.739 4.340 -0.168 0.000 0.282 135 Q C -1.167 174.856 176.000 0.039 0.000 1.020 135 Q CA -1.085 54.721 55.803 0.004 0.000 0.820 135 Q CB 2.284 31.013 28.738 -0.015 0.000 1.436 135 Q HN -0.129 nan 8.270 nan 0.000 0.395 136 V N -0.726 119.231 119.914 0.073 0.000 2.716 136 V HA 0.362 4.381 4.120 -0.168 0.000 0.304 136 V C 0.150 176.321 176.094 0.129 0.000 1.053 136 V CA -0.317 62.041 62.300 0.097 0.000 0.984 136 V CB 1.632 33.519 31.823 0.106 0.000 1.021 136 V HN 0.965 nan 8.190 nan 0.000 0.467 137 D N 1.216 121.681 120.400 0.108 0.000 2.234 137 D HA 0.100 4.639 4.640 -0.168 0.000 0.205 137 D C 0.134 176.495 176.300 0.101 0.000 0.962 137 D CA 1.376 55.440 54.000 0.106 0.000 0.855 137 D CB 0.683 41.539 40.800 0.093 0.000 0.951 137 D HN 0.459 nan 8.370 nan 0.000 0.500 138 L N 0.020 121.286 121.223 0.071 0.000 2.505 138 L HA 0.381 4.621 4.340 -0.168 0.000 0.266 138 L C -1.994 174.830 176.870 -0.076 0.000 0.954 138 L CA -0.846 53.955 54.840 -0.064 0.000 0.852 138 L CB 2.134 44.090 42.059 -0.170 0.000 1.282 138 L HN -0.281 nan 8.230 nan 0.000 0.403 139 F N 5.196 124.873 119.950 -0.456 0.000 2.449 139 F HA 0.643 5.071 4.527 -0.165 0.000 0.342 139 F C -1.508 173.952 175.800 -0.568 0.000 1.127 139 F CA -0.637 57.039 58.000 -0.540 0.000 0.975 139 F CB 1.029 39.429 39.000 -1.001 0.000 1.146 139 F HN 0.443 nan 8.300 nan 0.000 0.444 140 Y N 5.339 125.152 120.300 -0.811 0.000 2.420 140 Y HA 0.531 4.982 4.550 -0.165 0.000 0.334 140 Y C -0.294 175.032 175.900 -0.956 0.000 1.094 140 Y CA -1.006 56.637 58.100 -0.761 0.000 1.126 140 Y CB 1.446 39.595 38.460 -0.518 0.000 1.217 140 Y HN 0.361 nan 8.280 nan 0.000 0.462 141 L N 3.074 124.010 121.223 -0.478 0.000 2.315 141 L HA 0.190 4.430 4.340 -0.168 0.000 0.283 141 L C 1.157 177.973 176.870 -0.089 0.000 1.089 141 L CA -0.006 54.650 54.840 -0.307 0.000 0.833 141 L CB 0.446 42.395 42.059 -0.183 0.000 1.170 141 L HN 0.864 nan 8.230 nan 0.000 0.442 142 H N 3.079 121.970 119.070 -0.298 0.000 2.395 142 H HA 0.204 4.657 4.556 -0.171 0.000 0.299 142 H C 0.534 175.742 175.328 -0.199 0.000 1.070 142 H CA 0.650 56.515 56.048 -0.304 0.000 1.356 142 H CB 0.543 30.038 29.762 -0.444 0.000 1.401 142 H HN 0.747 nan 8.280 nan 0.000 0.524 143 A N -0.067 122.674 122.820 -0.131 0.000 2.612 143 A HA 0.424 4.643 4.320 -0.168 0.000 0.293 143 A C -2.769 174.535 177.584 -0.467 0.000 1.075 143 A CA -1.504 50.410 52.037 -0.205 0.000 0.680 143 A CB 1.053 20.032 19.000 -0.036 0.000 1.279 143 A HN 0.001 nan 8.150 nan 0.000 0.411 144 P HA 0.213 nan 4.420 nan 0.000 0.268 144 P C -1.066 175.837 177.300 -0.661 0.000 1.205 144 P CA 0.399 62.887 63.100 -1.020 0.000 0.771 144 P CB 0.485 31.436 31.700 -1.249 0.000 0.858 145 D N 1.567 121.696 120.400 -0.453 0.000 2.467 145 D HA 0.059 4.599 4.640 -0.168 0.000 0.220 145 D C 0.671 176.824 176.300 -0.244 0.000 1.103 145 D CA -0.234 53.588 54.000 -0.297 0.000 0.886 145 D CB 0.007 40.705 40.800 -0.171 0.000 1.025 145 D HN 0.342 nan 8.370 nan 0.000 0.514 146 H N 2.117 121.169 119.070 -0.030 0.000 2.559 146 H HA 0.078 4.532 4.556 -0.170 0.000 0.273 146 H C 1.687 177.028 175.328 0.022 0.000 1.000 146 H CA 0.899 56.950 56.048 0.004 0.000 1.195 146 H CB 0.379 30.153 29.762 0.020 0.000 1.368 146 H HN 0.522 nan 8.280 nan 0.000 0.592 147 G N -0.020 108.836 108.800 0.094 0.000 2.939 147 G HA2 -0.030 3.829 3.960 -0.168 0.000 0.210 147 G HA3 -0.030 3.829 3.960 -0.168 0.000 0.210 147 G C 0.200 175.128 174.900 0.047 0.000 1.160 147 G CA 0.067 45.208 45.100 0.069 0.000 0.770 147 G HN 0.153 nan 8.290 nan 0.000 0.543 148 T N 2.211 116.785 114.554 0.034 0.000 2.840 148 T HA 0.466 4.716 4.350 -0.168 0.000 0.287 148 T C -2.788 171.940 174.700 0.046 0.000 0.991 148 T CA -1.003 61.114 62.100 0.028 0.000 0.964 148 T CB 2.513 71.382 68.868 0.002 0.000 0.954 148 T HN -0.168 nan 8.240 nan 0.000 0.438 149 P HA 0.062 nan 4.420 nan 0.000 0.264 149 P C 1.080 178.428 177.300 0.081 0.000 1.193 149 P CA -0.149 62.997 63.100 0.076 0.000 0.763 149 P CB 0.625 32.370 31.700 0.074 0.000 0.810 150 V N 3.305 123.276 119.914 0.095 0.000 2.594 150 V HA -0.231 3.788 4.120 -0.168 0.000 0.253 150 V C 2.088 178.256 176.094 0.124 0.000 1.069 150 V CA 2.049 64.408 62.300 0.098 0.000 1.082 150 V CB -0.741 31.145 31.823 0.106 0.000 0.680 150 V HN 0.638 nan 8.190 nan 0.000 0.469 151 E N -0.459 119.835 120.200 0.156 0.000 2.153 151 E HA -0.246 4.003 4.350 -0.168 0.000 0.194 151 E C 2.113 178.849 176.600 0.226 0.000 0.988 151 E CA 1.538 58.092 56.400 0.257 0.000 0.811 151 E CB -0.057 29.775 29.700 0.220 0.000 0.746 151 E HN 0.746 nan 8.360 nan 0.000 0.466 152 E N -0.399 119.882 120.200 0.134 0.000 2.017 152 E HA -0.168 4.081 4.350 -0.168 0.000 0.193 152 E C 2.147 178.778 176.600 0.053 0.000 0.997 152 E CA 1.790 58.248 56.400 0.096 0.000 0.804 152 E CB -0.114 29.626 29.700 0.066 0.000 0.757 152 E HN 0.265 nan 8.360 nan 0.000 0.448 153 T N 1.997 116.572 114.554 0.035 0.000 2.665 153 T HA -0.189 4.060 4.350 -0.168 0.000 0.268 153 T C 2.019 176.698 174.700 -0.036 0.000 1.035 153 T CA 1.138 63.237 62.100 -0.001 0.000 1.151 153 T CB -0.338 68.529 68.868 -0.001 0.000 0.862 153 T HN 0.086 nan 8.240 nan 0.000 0.438 154 L N -0.105 121.106 121.223 -0.020 0.000 2.093 154 L HA -0.113 4.126 4.340 -0.168 0.000 0.208 154 L C 2.655 179.238 176.870 -0.478 0.000 1.085 154 L CA 1.387 56.173 54.840 -0.091 0.000 0.755 154 L CB -0.698 41.455 42.059 0.157 0.000 0.904 154 L HN 0.465 nan 8.230 nan 0.000 0.435 155 H N 0.204 118.824 119.070 -0.751 0.000 2.353 155 H HA -0.179 4.276 4.556 -0.168 0.000 0.300 155 H C 2.170 177.197 175.328 -0.500 0.000 1.090 155 H CA 1.286 56.736 56.048 -0.996 0.000 1.327 155 H CB 0.420 29.888 29.762 -0.489 0.000 1.383 155 H HN 0.363 nan 8.280 nan 0.000 0.508 156 A N 0.377 123.019 122.820 -0.296 0.000 1.902 156 A HA -0.183 4.036 4.320 -0.168 0.000 0.217 156 A C 2.827 180.324 177.584 -0.145 0.000 1.181 156 A CA 1.470 53.378 52.037 -0.214 0.000 0.623 156 A CB -1.158 17.791 19.000 -0.084 0.000 0.818 156 A HN 0.621 nan 8.150 nan 0.000 0.443 157 C N -1.292 117.968 119.300 -0.066 0.000 2.429 157 C HA -0.076 4.283 4.460 -0.168 0.000 0.277 157 C C 2.828 177.863 174.990 0.075 0.000 1.262 157 C CA 1.315 60.431 59.018 0.165 0.000 1.733 157 C CB -1.104 26.747 27.740 0.186 0.000 2.010 157 C HN 0.783 nan 8.230 nan 0.000 0.483 158 Q N 1.535 121.201 119.800 -0.223 0.000 2.030 158 Q HA -0.206 4.033 4.340 -0.168 0.000 0.204 158 Q C 2.360 178.215 176.000 -0.241 0.000 0.986 158 Q CA 1.960 57.596 55.803 -0.279 0.000 0.843 158 Q CB -0.522 27.810 28.738 -0.676 0.000 0.904 158 Q HN 0.625 nan 8.270 nan 0.000 0.420 159 R N -0.519 119.772 120.500 -0.350 0.000 2.083 159 R HA -0.140 4.100 4.340 -0.168 0.000 0.237 159 R C 2.290 178.456 176.300 -0.224 0.000 1.137 159 R CA 1.724 57.650 56.100 -0.291 0.000 0.951 159 R CB -0.424 29.667 30.300 -0.349 0.000 0.851 159 R HN 0.416 nan 8.270 nan 0.000 0.434 160 L N -0.580 120.534 121.223 -0.181 0.000 2.131 160 L HA -0.180 4.059 4.340 -0.168 0.000 0.210 160 L C 2.565 179.177 176.870 -0.430 0.000 1.092 160 L CA 1.532 56.259 54.840 -0.189 0.000 0.759 160 L CB -0.524 41.530 42.059 -0.008 0.000 0.903 160 L HN 0.386 nan 8.230 nan 0.000 0.435 161 H N -0.373 118.271 119.070 -0.709 0.000 2.326 161 H HA -0.148 4.308 4.556 -0.167 0.000 0.301 161 H C 2.309 177.366 175.328 -0.451 0.000 1.081 161 H CA 1.435 56.938 56.048 -0.908 0.000 1.334 161 H CB 0.167 29.463 29.762 -0.777 0.000 1.385 161 H HN 0.152 nan 8.280 nan 0.000 0.504 162 Q N 0.638 120.218 119.800 -0.368 0.000 2.181 162 Q HA -0.160 4.079 4.340 -0.168 0.000 0.205 162 Q C 1.913 177.736 176.000 -0.295 0.000 0.980 162 Q CA 1.634 57.257 55.803 -0.299 0.000 0.862 162 Q CB -0.144 28.494 28.738 -0.167 0.000 0.905 162 Q HN 0.730 nan 8.270 nan 0.000 0.429 163 E N -0.748 119.282 120.200 -0.283 0.000 2.482 163 E HA 0.054 4.304 4.350 -0.168 0.000 0.196 163 E C 0.669 177.122 176.600 -0.244 0.000 1.047 163 E CA 0.353 56.619 56.400 -0.225 0.000 0.869 163 E CB 0.080 29.669 29.700 -0.186 0.000 0.836 163 E HN 0.503 nan 8.360 nan 0.000 0.520 164 G N 1.937 110.526 108.800 -0.351 0.000 2.160 164 G HA2 -0.276 3.583 3.960 -0.168 0.000 0.244 164 G HA3 -0.276 3.583 3.960 -0.168 0.000 0.244 164 G C 0.811 175.568 174.900 -0.238 0.000 1.022 164 G CA 0.360 45.272 45.100 -0.315 0.000 0.741 164 G HN 0.097 nan 8.290 nan 0.000 0.508 165 K N -0.946 119.295 120.400 -0.265 0.000 2.365 165 K HA 0.251 4.471 4.320 -0.168 0.000 0.197 165 K C 0.778 177.366 176.600 -0.020 0.000 1.042 165 K CA 1.198 57.398 56.287 -0.145 0.000 0.987 165 K CB 0.109 32.527 32.500 -0.136 0.000 0.779 165 K HN 0.979 nan 8.250 nan 0.000 0.484 166 F N -3.891 116.001 119.950 -0.098 0.000 2.654 166 F HA 0.321 4.749 4.527 -0.166 0.000 0.308 166 F C 0.520 176.383 175.800 0.105 0.000 1.108 166 F CA -1.234 56.753 58.000 -0.021 0.000 0.957 166 F CB 0.577 39.551 39.000 -0.043 0.000 1.309 166 F HN -0.362 nan 8.300 nan 0.000 0.446 167 V N 0.138 120.243 119.914 0.320 0.000 2.341 167 V HA 0.140 4.159 4.120 -0.168 0.000 0.240 167 V C 0.505 176.783 176.094 0.307 0.000 1.035 167 V CA 0.998 63.448 62.300 0.250 0.000 1.033 167 V CB -0.367 31.544 31.823 0.146 0.000 0.678 167 V HN 0.786 nan 8.190 nan 0.000 0.464 168 E N -0.112 120.252 120.200 0.274 0.000 2.221 168 E HA 0.536 4.786 4.350 -0.168 0.000 0.268 168 E C -1.397 175.256 176.600 0.088 0.000 0.933 168 E CA -0.783 55.695 56.400 0.130 0.000 0.809 168 E CB 2.540 32.235 29.700 -0.008 0.000 1.190 168 E HN 0.119 nan 8.360 nan 0.000 0.406 169 L N 1.337 122.545 121.223 -0.025 0.000 2.309 169 L HA 0.615 4.854 4.340 -0.168 0.000 0.282 169 L C -0.211 176.439 176.870 -0.366 0.000 1.036 169 L CA 0.073 54.779 54.840 -0.222 0.000 0.806 169 L CB 1.416 43.424 42.059 -0.085 0.000 1.220 169 L HN 0.581 nan 8.230 nan 0.000 0.429 170 G N 4.773 113.225 108.800 -0.580 0.000 2.537 170 G HA2 0.688 4.547 3.960 -0.168 0.000 0.308 170 G HA3 0.688 4.547 3.960 -0.168 0.000 0.308 170 G C -1.674 173.020 174.900 -0.342 0.000 1.237 170 G CA -0.719 44.011 45.100 -0.616 0.000 0.968 170 G HN 0.613 nan 8.290 nan 0.000 0.481 171 L N 0.253 121.361 121.223 -0.191 0.000 2.354 171 L HA 0.751 4.991 4.340 -0.168 0.000 0.269 171 L C -0.049 176.629 176.870 -0.321 0.000 1.005 171 L CA -0.899 53.791 54.840 -0.251 0.000 0.819 171 L CB 2.391 44.231 42.059 -0.366 0.000 1.311 171 L HN 0.533 nan 8.230 nan 0.000 0.423 172 S N 1.151 116.740 115.700 -0.184 0.000 2.547 172 S HA 0.439 4.808 4.470 -0.168 0.000 0.281 172 S C -0.125 174.533 174.600 0.097 0.000 1.118 172 S CA -0.471 57.561 58.200 -0.281 0.000 0.947 172 S CB 0.886 63.937 63.200 -0.248 0.000 1.053 172 S HN 0.789 nan 8.310 nan 0.000 0.482 173 N N 1.078 119.882 118.700 0.173 0.000 2.800 173 N HA -0.174 4.466 4.740 -0.168 0.000 0.250 173 N C -1.154 174.547 175.510 0.319 0.000 1.078 173 N CA 1.056 54.316 53.050 0.350 0.000 0.804 173 N CB -1.666 36.962 38.487 0.236 0.000 1.135 173 N HN 0.662 nan 8.380 nan 0.000 0.565 174 Y N 0.715 121.206 120.300 0.319 0.000 2.299 174 Y HA 0.510 4.958 4.550 -0.171 0.000 0.326 174 Y C 1.259 177.334 175.900 0.293 0.000 1.164 174 Y CA -0.344 57.885 58.100 0.214 0.000 1.234 174 Y CB 0.892 39.419 38.460 0.111 0.000 1.219 174 Y HN 0.137 nan 8.280 nan 0.000 0.497 175 A N 1.359 124.187 122.820 0.013 0.000 2.448 175 A HA 0.114 4.334 4.320 -0.168 0.000 0.239 175 A C 1.502 179.078 177.584 -0.014 0.000 1.080 175 A CA 0.206 52.114 52.037 -0.214 0.000 0.779 175 A CB -0.084 18.389 19.000 -0.879 0.000 1.026 175 A HN 1.002 nan 8.150 nan 0.000 0.499 176 S N 1.308 117.136 115.700 0.213 0.000 2.392 176 S HA -0.228 4.142 4.470 -0.168 0.000 0.232 176 S C 1.682 176.360 174.600 0.130 0.000 1.041 176 S CA 1.944 60.242 58.200 0.163 0.000 1.026 176 S CB -0.803 62.516 63.200 0.197 0.000 0.845 176 S HN 1.056 nan 8.310 nan 0.000 0.465 177 W N 1.696 123.027 121.300 0.052 0.000 2.467 177 W HA 0.136 4.693 4.660 -0.171 0.000 0.275 177 W C 1.412 177.954 176.519 0.039 0.000 1.239 177 W CA 0.801 58.163 57.345 0.028 0.000 1.266 177 W CB -0.700 28.754 29.460 -0.011 0.000 1.112 177 W HN 0.395 nan 8.180 nan 0.000 0.576 178 E N 1.201 121.056 120.200 -0.575 0.000 2.107 178 E HA -0.126 4.123 4.350 -0.168 0.000 0.191 178 E C 2.437 178.951 176.600 -0.142 0.000 0.982 178 E CA 1.315 57.441 56.400 -0.457 0.000 0.809 178 E CB -0.171 29.193 29.700 -0.559 0.000 0.756 178 E HN 0.050 nan 8.360 nan 0.000 0.459 179 V N 1.590 121.451 119.914 -0.089 0.000 2.295 179 V HA -0.289 3.730 4.120 -0.168 0.000 0.246 179 V C 2.369 178.305 176.094 -0.263 0.000 1.049 179 V CA 1.933 64.168 62.300 -0.109 0.000 1.024 179 V CB -0.737 31.086 31.823 0.000 0.000 0.648 179 V HN 0.314 nan 8.190 nan 0.000 0.447 180 A N -0.325 122.369 122.820 -0.210 0.000 1.902 180 A HA -0.287 3.932 4.320 -0.168 0.000 0.217 180 A C 2.295 179.724 177.584 -0.258 0.000 1.181 180 A CA 2.064 53.879 52.037 -0.370 0.000 0.623 180 A CB -0.546 18.492 19.000 0.062 0.000 0.818 180 A HN 0.653 nan 8.150 nan 0.000 0.443 181 E N -0.117 120.047 120.200 -0.060 0.000 2.038 181 E HA -0.208 4.042 4.350 -0.168 0.000 0.195 181 E C 1.903 178.465 176.600 -0.063 0.000 1.000 181 E CA 1.526 57.926 56.400 -0.001 0.000 0.803 181 E CB -0.280 29.477 29.700 0.095 0.000 0.750 181 E HN 0.637 nan 8.360 nan 0.000 0.448 182 I N 0.638 121.147 120.570 -0.102 0.000 2.163 182 I HA -0.383 3.686 4.170 -0.168 0.000 0.243 182 I C 2.652 178.693 176.117 -0.126 0.000 1.085 182 I CA 1.126 62.367 61.300 -0.098 0.000 1.347 182 I CB -0.281 37.625 38.000 -0.156 0.000 1.044 182 I HN 0.385 nan 8.210 nan 0.000 0.408 183 C N 0.118 119.251 119.300 -0.278 0.000 2.446 183 C HA -0.137 4.222 4.460 -0.168 0.000 0.277 183 C C 2.998 177.898 174.990 -0.151 0.000 1.275 183 C CA 1.537 60.381 59.018 -0.291 0.000 1.727 183 C CB -1.129 26.188 27.740 -0.705 0.000 2.010 183 C HN 0.533 nan 8.230 nan 0.000 0.486 184 T N 1.492 115.952 114.554 -0.156 0.000 2.777 184 T HA -0.095 4.155 4.350 -0.168 0.000 0.266 184 T C 1.725 176.402 174.700 -0.038 0.000 1.040 184 T CA 1.120 63.211 62.100 -0.015 0.000 1.141 184 T CB -0.287 68.599 68.868 0.030 0.000 0.868 184 T HN 0.456 nan 8.240 nan 0.000 0.444 185 L N 0.538 121.729 121.223 -0.054 0.000 2.046 185 L HA -0.129 4.110 4.340 -0.168 0.000 0.208 185 L C 2.910 179.678 176.870 -0.170 0.000 1.077 185 L CA 1.041 55.826 54.840 -0.092 0.000 0.747 185 L CB -0.720 41.326 42.059 -0.022 0.000 0.896 185 L HN 0.389 nan 8.230 nan 0.000 0.432 186 C N -0.288 118.988 119.300 -0.040 0.000 2.429 186 C HA -0.148 4.211 4.460 -0.168 0.000 0.277 186 C C 2.783 177.734 174.990 -0.065 0.000 1.262 186 C CA 0.529 59.562 59.018 0.024 0.000 1.733 186 C CB -0.749 27.077 27.740 0.144 0.000 2.010 186 C HN 0.425 nan 8.230 nan 0.000 0.483 187 K N 1.551 121.931 120.400 -0.035 0.000 2.032 187 K HA -0.173 4.047 4.320 -0.168 0.000 0.209 187 K C 2.317 178.866 176.600 -0.086 0.000 1.048 187 K CA 2.058 58.332 56.287 -0.022 0.000 0.927 187 K CB -0.420 32.099 32.500 0.032 0.000 0.712 187 K HN 0.665 nan 8.250 nan 0.000 0.441 188 S N 0.771 116.395 115.700 -0.127 0.000 2.383 188 S HA -0.126 4.243 4.470 -0.168 0.000 0.227 188 S C 1.460 175.904 174.600 -0.260 0.000 1.026 188 S CA 1.425 59.532 58.200 -0.155 0.000 0.981 188 S CB -0.363 62.755 63.200 -0.137 0.000 0.818 188 S HN 0.308 nan 8.310 nan 0.000 0.472 189 N N 0.886 119.305 118.700 -0.469 0.000 2.398 189 N HA 0.309 4.948 4.740 -0.168 0.000 0.188 189 N C 0.967 176.141 175.510 -0.560 0.000 1.122 189 N CA 0.366 52.961 53.050 -0.758 0.000 0.866 189 N CB 0.077 37.496 38.487 -1.780 0.000 0.970 189 N HN 0.627 nan 8.380 nan 0.000 0.462 190 G N 0.033 108.671 108.800 -0.271 0.000 2.160 190 G HA2 -0.226 3.634 3.960 -0.168 0.000 0.251 190 G HA3 -0.226 3.634 3.960 -0.168 0.000 0.251 190 G C -0.442 174.542 174.900 0.140 0.000 1.008 190 G CA -0.192 44.879 45.100 -0.048 0.000 0.724 190 G HN 0.188 nan 8.290 nan 0.000 0.514 191 W N -0.514 120.806 121.300 0.033 0.000 2.332 191 W HA 0.688 5.246 4.660 -0.169 0.000 0.351 191 W C 1.025 177.545 176.519 0.001 0.000 1.195 191 W CA -2.563 54.801 57.345 0.032 0.000 1.334 191 W CB 0.167 29.656 29.460 0.048 0.000 1.206 191 W HN 0.159 nan 8.180 nan 0.000 0.637 192 I N 2.647 123.345 120.570 0.214 0.000 2.752 192 I HA -0.112 3.957 4.170 -0.168 0.000 0.289 192 I C -0.291 175.866 176.117 0.066 0.000 1.197 192 I CA -0.044 61.275 61.300 0.032 0.000 1.432 192 I CB 0.223 38.097 38.000 -0.209 0.000 1.359 192 I HN 0.058 nan 8.210 nan 0.000 0.571 193 L N 9.961 131.202 121.223 0.029 0.000 2.399 193 L HA 0.457 4.697 4.340 -0.168 0.000 0.266 193 L C -1.974 174.879 176.870 -0.027 0.000 1.114 193 L CA -1.412 53.439 54.840 0.017 0.000 0.804 193 L CB 0.391 42.468 42.059 0.030 0.000 1.146 193 L HN 0.505 nan 8.230 nan 0.000 0.451 194 P HA 0.146 nan 4.420 nan 0.000 0.271 194 P C -0.160 177.100 177.300 -0.067 0.000 1.218 194 P CA -0.230 62.810 63.100 -0.100 0.000 0.780 194 P CB 0.730 32.345 31.700 -0.142 0.000 0.901 195 T N -2.052 112.443 114.554 -0.100 0.000 3.043 195 T HA 0.287 4.536 4.350 -0.168 0.000 0.272 195 T C 0.273 174.907 174.700 -0.110 0.000 0.990 195 T CA -0.122 61.936 62.100 -0.070 0.000 0.897 195 T CB -0.036 68.799 68.868 -0.055 0.000 1.111 195 T HN 0.185 nan 8.240 nan 0.000 0.529 196 V N 1.374 121.175 119.914 -0.189 0.000 2.760 196 V HA 0.564 4.583 4.120 -0.168 0.000 0.309 196 V C -1.750 174.264 176.094 -0.133 0.000 1.077 196 V CA -1.364 60.768 62.300 -0.280 0.000 0.910 196 V CB 2.147 33.628 31.823 -0.570 0.000 1.008 196 V HN 0.433 nan 8.190 nan 0.000 0.424 197 Y N 3.306 123.505 120.300 -0.169 0.000 2.350 197 Y HA 0.574 5.019 4.550 -0.176 0.000 0.338 197 Y C -0.018 175.740 175.900 -0.235 0.000 0.961 197 Y CA -0.335 57.726 58.100 -0.065 0.000 1.100 197 Y CB 1.844 40.337 38.460 0.054 0.000 1.179 197 Y HN 0.706 nan 8.280 nan 0.000 0.454 198 Q N 4.911 124.489 119.800 -0.370 0.000 2.372 198 Q HA 0.643 4.882 4.340 -0.168 0.000 0.259 198 Q C -1.057 174.811 176.000 -0.221 0.000 0.993 198 Q CA -0.639 54.976 55.803 -0.314 0.000 0.854 198 Q CB 1.130 29.648 28.738 -0.366 0.000 1.231 198 Q HN 0.949 nan 8.270 nan 0.000 0.462 199 G N 3.088 111.747 108.800 -0.237 0.000 2.619 199 G HA2 0.392 4.251 3.960 -0.168 0.000 0.296 199 G HA3 0.392 4.251 3.960 -0.168 0.000 0.296 199 G C -1.201 173.522 174.900 -0.296 0.000 1.334 199 G CA -0.947 44.243 45.100 0.150 0.000 0.934 199 G HN 0.688 nan 8.290 nan 0.000 0.476 200 M N 1.812 121.085 119.600 -0.544 0.000 2.307 200 M HA 0.397 4.776 4.480 -0.168 0.000 0.346 200 M C -1.652 174.723 176.300 0.126 0.000 1.552 200 M CA -0.016 54.958 55.300 -0.543 0.000 1.116 200 M CB 0.114 32.597 32.600 -0.195 0.000 1.889 200 M HN 0.528 nan 8.290 nan 0.000 0.460 201 Y N 5.609 125.920 120.300 0.018 0.000 2.376 201 Y HA 0.412 4.828 4.550 -0.225 0.000 0.321 201 Y C -1.580 174.374 175.900 0.090 0.000 1.189 201 Y CA -1.381 56.776 58.100 0.094 0.000 1.069 201 Y CB 1.066 39.684 38.460 0.263 0.000 1.292 201 Y HN 0.906 nan 8.280 nan 0.000 0.430 202 N N 1.895 120.537 118.700 -0.096 0.000 3.106 202 N HA 0.592 5.231 4.740 -0.168 0.000 0.253 202 N C -0.214 174.965 175.510 -0.552 0.000 1.506 202 N CA -0.375 52.524 53.050 -0.251 0.000 0.876 202 N CB 0.638 39.052 38.487 -0.123 0.000 1.452 202 N HN 0.437 nan 8.380 nan 0.000 0.542 203 A N -0.928 121.421 122.820 -0.785 0.000 2.076 203 A HA -0.050 4.169 4.320 -0.168 0.000 0.220 203 A C 1.316 178.391 177.584 -0.847 0.000 1.160 203 A CA 2.145 53.214 52.037 -1.613 0.000 0.653 203 A CB -1.216 16.860 19.000 -1.539 0.000 0.801 203 A HN 0.877 nan 8.150 nan 0.000 0.455 204 T N -4.491 109.848 114.554 -0.359 0.000 3.132 204 T HA 0.325 4.575 4.350 -0.168 0.000 0.274 204 T C 0.061 174.780 174.700 0.031 0.000 1.011 204 T CA 0.348 62.421 62.100 -0.045 0.000 0.899 204 T CB 0.164 69.088 68.868 0.092 0.000 1.089 204 T HN 0.081 nan 8.240 nan 0.000 0.543 205 T N 2.280 116.714 114.554 -0.200 0.000 3.103 205 T HA 0.407 4.656 4.350 -0.168 0.000 0.352 205 T C 0.178 174.713 174.700 -0.275 0.000 1.048 205 T CA -0.744 61.317 62.100 -0.066 0.000 1.175 205 T CB 0.935 69.927 68.868 0.207 0.000 1.029 205 T HN 0.213 nan 8.240 nan 0.000 0.498 206 R N 0.937 120.932 120.500 -0.842 0.000 2.600 206 R HA 0.224 4.463 4.340 -0.168 0.000 0.392 206 R C 1.788 177.831 176.300 -0.429 0.000 1.032 206 R CA -0.315 55.353 56.100 -0.720 0.000 1.139 206 R CB 0.514 30.070 30.300 -1.240 0.000 1.400 206 R HN 0.460 nan 8.270 nan 0.000 0.566 207 Q N 1.539 121.284 119.800 -0.092 0.000 2.152 207 Q HA -0.158 4.081 4.340 -0.168 0.000 0.206 207 Q C 1.951 177.891 176.000 -0.099 0.000 0.985 207 Q CA 2.287 58.165 55.803 0.125 0.000 0.863 207 Q CB 0.079 29.003 28.738 0.312 0.000 0.904 207 Q HN 0.343 nan 8.270 nan 0.000 0.422 208 V N -1.767 117.902 119.914 -0.407 0.000 2.660 208 V HA -0.239 3.781 4.120 -0.168 0.000 0.257 208 V C 1.530 176.970 176.094 -1.090 0.000 1.088 208 V CA 2.120 63.892 62.300 -0.880 0.000 1.106 208 V CB -0.716 30.509 31.823 -0.998 0.000 0.686 208 V HN 0.307 nan 8.190 nan 0.000 0.481 209 E N 0.604 120.180 120.200 -1.040 0.000 2.208 209 E HA -0.105 4.145 4.350 -0.168 0.000 0.193 209 E C 2.269 178.641 176.600 -0.379 0.000 0.988 209 E CA 1.574 57.414 56.400 -0.934 0.000 0.828 209 E CB -0.238 29.102 29.700 -0.599 0.000 0.763 209 E HN 0.750 nan 8.360 nan 0.000 0.478 210 T N 0.597 115.026 114.554 -0.208 0.000 2.770 210 T HA -0.069 4.180 4.350 -0.168 0.000 0.263 210 T C 1.593 176.281 174.700 -0.020 0.000 1.039 210 T CA 1.041 63.114 62.100 -0.045 0.000 1.142 210 T CB 0.026 68.923 68.868 0.049 0.000 0.868 210 T HN 0.156 nan 8.240 nan 0.000 0.435 211 E N -0.543 119.646 120.200 -0.017 0.000 2.399 211 E HA 0.223 4.473 4.350 -0.168 0.000 0.206 211 E C 1.860 178.465 176.600 0.008 0.000 0.812 211 E CA -0.111 56.311 56.400 0.037 0.000 1.138 211 E CB 0.042 29.814 29.700 0.121 0.000 1.140 211 E HN 0.105 nan 8.360 nan 0.000 0.536 212 L N 0.874 122.037 121.223 -0.099 0.000 2.027 212 L HA -0.086 4.154 4.340 -0.168 0.000 0.206 212 L C 1.970 178.827 176.870 -0.022 0.000 1.074 212 L CA 1.649 56.396 54.840 -0.156 0.000 0.745 212 L CB -0.379 41.360 42.059 -0.534 0.000 0.898 212 L HN -0.004 nan 8.230 nan 0.000 0.433 213 F N 0.271 120.006 119.950 -0.359 0.000 2.095 213 F HA -0.088 4.352 4.527 -0.145 0.000 0.298 213 F C -0.136 175.549 175.800 -0.192 0.000 1.104 213 F CA 1.138 58.939 58.000 -0.332 0.000 1.232 213 F CB -2.583 36.179 39.000 -0.397 0.000 0.987 213 F HN 0.177 nan 8.300 nan 0.000 0.475 214 P HA -0.183 nan 4.420 nan 0.000 0.216 214 P C 2.170 179.495 177.300 0.043 0.000 1.153 214 P CA 1.771 64.886 63.100 0.026 0.000 0.858 214 P CB -0.270 31.443 31.700 0.022 0.000 0.789 215 C N -0.833 118.511 119.300 0.073 0.000 2.413 215 C HA -0.137 4.222 4.460 -0.168 0.000 0.276 215 C C 2.610 177.743 174.990 0.239 0.000 1.236 215 C CA 0.809 59.935 59.018 0.180 0.000 1.735 215 C CB -1.843 26.010 27.740 0.189 0.000 2.031 215 C HN 0.083 nan 8.230 nan 0.000 0.474 216 L N 0.241 121.520 121.223 0.094 0.000 2.079 216 L HA -0.150 4.089 4.340 -0.168 0.000 0.210 216 L C 2.990 179.867 176.870 0.012 0.000 1.081 216 L CA 1.790 56.664 54.840 0.056 0.000 0.752 216 L CB -0.810 41.205 42.059 -0.073 0.000 0.896 216 L HN 0.387 nan 8.230 nan 0.000 0.433 217 R N -1.393 119.068 120.500 -0.065 0.000 2.092 217 R HA -0.151 4.088 4.340 -0.168 0.000 0.231 217 R C 2.400 178.665 176.300 -0.060 0.000 1.119 217 R CA 0.917 56.942 56.100 -0.124 0.000 0.970 217 R CB -0.437 29.773 30.300 -0.150 0.000 0.864 217 R HN 0.417 nan 8.270 nan 0.000 0.440 218 H N -0.360 118.625 119.070 -0.141 0.000 2.357 218 H HA -0.087 4.368 4.556 -0.169 0.000 0.301 218 H C 1.001 176.095 175.328 -0.390 0.000 1.082 218 H CA 1.496 57.367 56.048 -0.295 0.000 1.342 218 H CB 0.201 29.703 29.762 -0.433 0.000 1.389 218 H HN 0.118 nan 8.280 nan 0.000 0.511 219 F N -0.389 119.596 119.950 0.059 0.000 2.727 219 F HA 0.237 4.661 4.527 -0.171 0.000 0.302 219 F C 1.697 177.489 175.800 -0.014 0.000 1.097 219 F CA 0.725 58.740 58.000 0.026 0.000 1.330 219 F CB 0.506 39.550 39.000 0.072 0.000 1.084 219 F HN 0.287 nan 8.300 nan 0.000 0.578 220 G N 1.238 110.091 108.800 0.089 0.000 2.212 220 G HA2 -0.257 3.602 3.960 -0.168 0.000 0.255 220 G HA3 -0.257 3.602 3.960 -0.168 0.000 0.255 220 G C -0.469 174.467 174.900 0.060 0.000 1.062 220 G CA -0.453 44.679 45.100 0.054 0.000 0.815 220 G HN 0.153 nan 8.290 nan 0.000 0.497 221 L N 0.835 122.094 121.223 0.060 0.000 2.295 221 L HA 0.618 4.858 4.340 -0.168 0.000 0.285 221 L C 1.282 178.160 176.870 0.014 0.000 1.035 221 L CA -0.874 53.990 54.840 0.040 0.000 0.806 221 L CB 1.193 43.298 42.059 0.077 0.000 1.214 221 L HN 0.473 nan 8.230 nan 0.000 0.426 222 R N 2.042 122.550 120.500 0.013 0.000 2.560 222 R HA 0.493 4.733 4.340 -0.168 0.000 0.270 222 R C -1.012 175.331 176.300 0.071 0.000 1.074 222 R CA -0.476 55.655 56.100 0.052 0.000 1.140 222 R CB 0.711 31.078 30.300 0.113 0.000 1.073 222 R HN 0.402 nan 8.270 nan 0.000 0.527 223 F N 1.708 121.648 119.950 -0.016 0.000 2.467 223 F HA 0.388 4.807 4.527 -0.180 0.000 0.336 223 F C -1.433 174.573 175.800 0.344 0.000 1.123 223 F CA -1.042 56.985 58.000 0.045 0.000 0.964 223 F CB 1.304 40.168 39.000 -0.227 0.000 1.136 223 F HN 0.356 nan 8.300 nan 0.000 0.447 224 Y N 4.675 124.756 120.300 -0.364 0.000 2.331 224 Y HA 0.619 5.065 4.550 -0.173 0.000 0.338 224 Y C 0.193 175.880 175.900 -0.354 0.000 0.976 224 Y CA -1.980 56.010 58.100 -0.184 0.000 1.137 224 Y CB 1.149 39.579 38.460 -0.050 0.000 1.172 224 Y HN 0.714 nan 8.280 nan 0.000 0.478 225 A N 5.308 128.228 122.820 0.168 0.000 2.320 225 A HA 0.548 4.767 4.320 -0.168 0.000 0.287 225 A C -0.832 176.872 177.584 0.199 0.000 1.181 225 A CA -0.402 51.804 52.037 0.282 0.000 0.831 225 A CB -0.338 18.948 19.000 0.476 0.000 1.102 225 A HN 0.670 nan 8.150 nan 0.000 0.513 226 Y N 0.706 121.105 120.300 0.166 0.000 2.596 226 Y HA 0.529 4.997 4.550 -0.137 0.000 0.326 226 Y C 0.327 176.352 175.900 0.208 0.000 1.167 226 Y CA -1.620 56.562 58.100 0.137 0.000 1.246 226 Y CB 0.391 38.908 38.460 0.094 0.000 1.347 226 Y HN 0.834 nan 8.280 nan 0.000 0.515 227 N N 0.586 119.600 118.700 0.523 0.000 2.716 227 N HA -0.167 4.472 4.740 -0.168 0.000 0.250 227 N C -2.239 173.378 175.510 0.179 0.000 1.033 227 N CA 0.382 53.671 53.050 0.398 0.000 0.727 227 N CB -0.591 38.262 38.487 0.609 0.000 0.950 227 N HN 0.631 nan 8.380 nan 0.000 0.541 228 P HA -0.141 nan 4.420 nan 0.000 0.222 228 P C 0.763 178.065 177.300 0.005 0.000 1.147 228 P CA 1.106 64.232 63.100 0.044 0.000 0.790 228 P CB 0.230 31.950 31.700 0.033 0.000 0.780 229 L N -1.301 119.931 121.223 0.015 0.000 2.872 229 L HA 0.436 4.675 4.340 -0.168 0.000 0.245 229 L C 0.693 177.506 176.870 -0.095 0.000 1.211 229 L CA -0.305 54.526 54.840 -0.016 0.000 1.013 229 L CB -0.465 41.611 42.059 0.027 0.000 1.326 229 L HN -0.138 nan 8.230 nan 0.000 0.525 230 A N 0.308 123.000 122.820 -0.213 0.000 2.687 230 A HA -0.138 4.082 4.320 -0.168 0.000 0.299 230 A C 1.488 178.964 177.584 -0.180 0.000 1.497 230 A CA 0.742 52.345 52.037 -0.723 0.000 0.751 230 A CB -1.927 16.496 19.000 -0.962 0.000 1.048 230 A HN 1.029 nan 8.150 nan 0.000 0.464 231 G N -1.985 106.909 108.800 0.156 0.000 2.180 231 G HA2 0.189 4.048 3.960 -0.168 0.000 0.263 231 G HA3 0.189 4.048 3.960 -0.168 0.000 0.263 231 G C 1.192 176.207 174.900 0.191 0.000 0.989 231 G CA 1.160 46.352 45.100 0.153 0.000 0.692 231 G HN 3.043 nan 8.290 nan 0.000 0.526 232 G N -1.972 106.970 108.800 0.237 0.000 2.211 232 G HA2 -0.078 3.782 3.960 -0.168 0.000 0.201 232 G HA3 -0.078 3.782 3.960 -0.168 0.000 0.201 232 G C 1.046 176.150 174.900 0.340 0.000 0.997 232 G CA 0.589 45.866 45.100 0.294 0.000 0.652 232 G HN 1.217 nan 8.290 nan 0.000 0.500 233 L N 0.839 122.231 121.223 0.283 0.000 2.083 233 L HA 0.263 4.503 4.340 -0.168 0.000 0.209 233 L C 2.521 179.286 176.870 -0.175 0.000 1.083 233 L CA 1.968 56.779 54.840 -0.049 0.000 0.752 233 L CB -0.207 41.562 42.059 -0.484 0.000 0.899 233 L HN 0.395 nan 8.230 nan 0.000 0.433 234 L N -0.831 120.304 121.223 -0.145 0.000 2.675 234 L HA -0.060 4.179 4.340 -0.168 0.000 0.238 234 L C 1.922 178.778 176.870 -0.024 0.000 1.155 234 L CA 0.817 55.599 54.840 -0.097 0.000 0.881 234 L CB -0.913 41.113 42.059 -0.056 0.000 1.008 234 L HN 0.443 nan 8.230 nan 0.000 0.443 235 T N -4.566 109.978 114.554 -0.017 0.000 3.067 235 T HA 0.085 4.335 4.350 -0.168 0.000 0.261 235 T C 1.609 176.289 174.700 -0.033 0.000 1.110 235 T CA 0.541 62.632 62.100 -0.014 0.000 1.113 235 T CB 0.260 69.112 68.868 -0.027 0.000 0.917 235 T HN 0.415 nan 8.240 nan 0.000 0.499 236 G N 2.700 111.473 108.800 -0.046 0.000 2.155 236 G HA2 -0.359 3.500 3.960 -0.168 0.000 0.257 236 G HA3 -0.359 3.500 3.960 -0.168 0.000 0.257 236 G C 0.745 175.631 174.900 -0.023 0.000 0.983 236 G CA 0.658 45.741 45.100 -0.029 0.000 0.676 236 G HN 0.801 nan 8.290 nan 0.000 0.528 237 K N -0.765 119.569 120.400 -0.111 0.000 2.459 237 K HA 0.184 4.404 4.320 -0.168 0.000 0.193 237 K C 0.168 176.662 176.600 -0.178 0.000 1.030 237 K CA 0.188 56.356 56.287 -0.198 0.000 1.026 237 K CB 0.155 32.456 32.500 -0.331 0.000 0.809 237 K HN 0.387 nan 8.250 nan 0.000 0.504 238 Y N 0.679 121.069 120.300 0.150 0.000 2.528 238 Y HA 0.333 4.779 4.550 -0.174 0.000 0.335 238 Y C -0.059 175.966 175.900 0.208 0.000 1.093 238 Y CA -0.970 57.270 58.100 0.234 0.000 1.134 238 Y CB 1.895 40.532 38.460 0.296 0.000 1.253 238 Y HN -0.367 nan 8.280 nan 0.000 0.478 239 K N 0.200 120.746 120.400 0.243 0.000 2.259 239 K HA 0.192 4.411 4.320 -0.168 0.000 0.249 239 K C 0.077 176.359 176.600 -0.530 0.000 0.942 239 K CA -1.016 55.204 56.287 -0.111 0.000 0.816 239 K CB 1.489 33.979 32.500 -0.017 0.000 1.155 239 K HN 0.749 nan 8.250 nan 0.000 0.428 240 Y N 1.790 121.270 120.300 -1.366 0.000 2.151 240 Y HA -0.305 4.142 4.550 -0.172 0.000 0.284 240 Y C 2.423 178.269 175.900 -0.090 0.000 1.166 240 Y CA 2.899 60.280 58.100 -1.198 0.000 1.163 240 Y CB -0.392 37.546 38.460 -0.870 0.000 0.974 240 Y HN 0.889 nan 8.280 nan 0.000 0.511 241 E N 0.036 120.167 120.200 -0.115 0.000 2.472 241 E HA -0.140 4.109 4.350 -0.168 0.000 0.200 241 E C 1.467 178.035 176.600 -0.054 0.000 1.046 241 E CA 1.205 57.560 56.400 -0.076 0.000 0.871 241 E CB -0.915 28.779 29.700 -0.010 0.000 0.806 241 E HN 0.626 nan 8.360 nan 0.000 0.533 242 D N 0.835 121.267 120.400 0.054 0.000 2.265 242 D HA -0.176 4.363 4.640 -0.168 0.000 0.208 242 D C 1.992 178.132 176.300 -0.266 0.000 0.977 242 D CA 1.596 55.602 54.000 0.010 0.000 0.871 242 D CB -0.123 40.837 40.800 0.267 0.000 0.925 242 D HN 0.797 nan 8.370 nan 0.000 0.485 243 K N 0.455 120.734 120.400 -0.203 0.000 2.211 243 K HA -0.108 4.111 4.320 -0.168 0.000 0.203 243 K C 0.956 177.409 176.600 -0.244 0.000 1.050 243 K CA 1.097 57.203 56.287 -0.302 0.000 0.945 243 K CB 0.169 32.454 32.500 -0.358 0.000 0.732 243 K HN -0.046 nan 8.250 nan 0.000 0.451 244 D N 0.887 121.171 120.400 -0.193 0.000 2.154 244 D HA -0.022 4.518 4.640 -0.168 0.000 0.211 244 D C 2.037 178.249 176.300 -0.146 0.000 0.977 244 D CA 1.614 55.534 54.000 -0.134 0.000 0.869 244 D CB -0.473 40.274 40.800 -0.087 0.000 1.022 244 D HN 0.383 nan 8.370 nan 0.000 0.461 245 G N 0.523 109.238 108.800 -0.141 0.000 2.610 245 G HA2 -0.134 3.725 3.960 -0.168 0.000 0.215 245 G HA3 -0.134 3.725 3.960 -0.168 0.000 0.215 245 G C 1.578 176.374 174.900 -0.172 0.000 1.243 245 G CA 0.486 45.511 45.100 -0.126 0.000 0.847 245 G HN 0.159 nan 8.290 nan 0.000 0.560 246 K N -0.005 120.288 120.400 -0.179 0.000 2.002 246 K HA -0.091 4.129 4.320 -0.168 0.000 0.209 246 K C 0.604 177.014 176.600 -0.318 0.000 1.048 246 K CA 1.154 57.333 56.287 -0.180 0.000 0.930 246 K CB -0.228 32.208 32.500 -0.108 0.000 0.714 246 K HN 0.338 nan 8.250 nan 0.000 0.438 247 Q N 0.816 120.231 119.800 -0.641 0.000 2.447 247 Q HA -0.132 4.108 4.340 -0.168 0.000 0.348 247 Q C -2.347 173.286 176.000 -0.613 0.000 1.421 247 Q CA -0.038 55.003 55.803 -1.270 0.000 0.978 247 Q CB -1.414 26.799 28.738 -0.875 0.000 1.191 247 Q HN 0.375 nan 8.270 nan 0.000 0.371 248 P HA 0.030 nan 4.420 nan 0.000 0.267 248 P C 0.235 177.689 177.300 0.256 0.000 1.209 248 P CA 0.084 63.233 63.100 0.083 0.000 0.763 248 P CB 0.778 32.629 31.700 0.251 0.000 0.816 249 V N 3.906 123.927 119.914 0.178 0.000 2.557 249 V HA 0.373 4.393 4.120 -0.168 0.000 0.301 249 V C 1.364 177.592 176.094 0.225 0.000 1.026 249 V CA 1.903 64.318 62.300 0.193 0.000 1.137 249 V CB -0.309 31.579 31.823 0.109 0.000 0.917 249 V HN 1.096 nan 8.190 nan 0.000 0.484 250 G N 4.473 113.405 108.800 0.219 0.000 2.404 250 G HA2 0.195 4.055 3.960 -0.168 0.000 0.253 250 G HA3 0.195 4.055 3.960 -0.168 0.000 0.253 250 G C 0.065 175.013 174.900 0.080 0.000 1.253 250 G CA -0.097 45.115 45.100 0.186 0.000 0.917 250 G HN 0.510 nan 8.290 nan 0.000 0.480 251 R N -0.490 119.998 120.500 -0.021 0.000 2.127 251 R HA 0.116 4.355 4.340 -0.168 0.000 0.238 251 R C 1.843 177.827 176.300 -0.526 0.000 1.134 251 R CA 2.319 58.173 56.100 -0.410 0.000 0.975 251 R CB -0.605 29.270 30.300 -0.708 0.000 0.865 251 R HN 0.382 nan 8.270 nan 0.000 0.447 252 F N -2.111 117.792 119.950 -0.079 0.000 2.721 252 F HA 0.355 4.772 4.527 -0.183 0.000 0.301 252 F C -0.287 174.936 175.800 -0.962 0.000 1.096 252 F CA -0.156 57.581 58.000 -0.439 0.000 1.308 252 F CB 0.466 39.151 39.000 -0.525 0.000 1.086 252 F HN -0.215 nan 8.300 nan 0.000 0.587 253 F N -0.815 119.173 119.950 0.063 0.000 2.608 253 F HA 0.571 4.999 4.527 -0.164 0.000 0.309 253 F C 0.735 176.542 175.800 0.011 0.000 1.103 253 F CA -1.272 56.726 58.000 -0.003 0.000 0.954 253 F CB 1.812 40.789 39.000 -0.038 0.000 1.267 253 F HN -0.124 nan 8.300 nan 0.000 0.444 254 G N 1.979 110.880 108.800 0.169 0.000 2.132 254 G HA2 -0.213 3.647 3.960 -0.168 0.000 0.234 254 G HA3 -0.213 3.647 3.960 -0.168 0.000 0.234 254 G C -0.682 174.251 174.900 0.056 0.000 0.989 254 G CA 0.177 45.338 45.100 0.101 0.000 0.676 254 G HN 1.192 nan 8.290 nan 0.000 0.522 255 N N -2.786 115.937 118.700 0.038 0.000 2.853 255 N HA 0.632 5.272 4.740 -0.168 0.000 0.258 255 N C 0.721 176.202 175.510 -0.048 0.000 1.444 255 N CA 0.183 53.251 53.050 0.030 0.000 0.837 255 N CB 0.653 39.206 38.487 0.111 0.000 1.489 255 N HN -0.052 nan 8.380 nan 0.000 0.529 256 S N -1.280 114.319 115.700 -0.167 0.000 2.419 256 S HA -0.001 4.368 4.470 -0.168 0.000 0.233 256 S C 0.012 174.233 174.600 -0.632 0.000 1.016 256 S CA 0.774 58.655 58.200 -0.532 0.000 0.974 256 S CB -0.328 62.248 63.200 -1.039 0.000 0.786 256 S HN 0.615 nan 8.310 nan 0.000 0.492 257 W N 0.414 121.683 121.300 -0.052 0.000 3.220 257 W HA 0.416 4.974 4.660 -0.169 0.000 0.328 257 W C 2.102 178.635 176.519 0.023 0.000 1.205 257 W CA 0.090 57.426 57.345 -0.016 0.000 1.773 257 W CB -0.571 28.905 29.460 0.025 0.000 1.086 257 W HN 0.281 nan 8.180 nan 0.000 0.622 258 A N 1.195 124.078 122.820 0.104 0.000 1.883 258 A HA -0.278 3.941 4.320 -0.168 0.000 0.217 258 A C 1.873 179.448 177.584 -0.014 0.000 1.186 258 A CA 2.220 54.252 52.037 -0.009 0.000 0.624 258 A CB -0.814 18.127 19.000 -0.099 0.000 0.822 258 A HN 0.347 nan 8.150 nan 0.000 0.444 259 E N -0.864 119.310 120.200 -0.042 0.000 2.110 259 E HA -0.154 4.095 4.350 -0.168 0.000 0.193 259 E C 1.929 178.522 176.600 -0.012 0.000 0.988 259 E CA 1.611 57.980 56.400 -0.052 0.000 0.804 259 E CB -0.222 29.434 29.700 -0.073 0.000 0.745 259 E HN 0.548 nan 8.360 nan 0.000 0.458 260 T N -0.147 114.407 114.554 0.001 0.000 2.720 260 T HA -0.184 4.065 4.350 -0.168 0.000 0.268 260 T C 1.356 175.999 174.700 -0.094 0.000 1.037 260 T CA 1.539 63.610 62.100 -0.049 0.000 1.144 260 T CB -0.465 68.387 68.868 -0.027 0.000 0.864 260 T HN 0.302 nan 8.240 nan 0.000 0.444 261 Y N 1.282 121.592 120.300 0.016 0.000 2.242 261 Y HA -0.001 4.445 4.550 -0.174 0.000 0.291 261 Y C 2.690 178.807 175.900 0.362 0.000 1.137 261 Y CA 0.903 59.057 58.100 0.090 0.000 1.181 261 Y CB -0.102 38.257 38.460 -0.169 0.000 0.989 261 Y HN 0.053 nan 8.280 nan 0.000 0.527 262 R N -0.094 120.634 120.500 0.380 0.000 2.081 262 R HA -0.159 4.081 4.340 -0.168 0.000 0.235 262 R C 1.771 178.226 176.300 0.259 0.000 1.131 262 R CA 1.432 57.734 56.100 0.336 0.000 0.960 262 R CB -0.369 29.933 30.300 0.003 0.000 0.856 262 R HN 0.367 nan 8.270 nan 0.000 0.436 263 N N 0.609 119.373 118.700 0.105 0.000 2.223 263 N HA -0.164 4.475 4.740 -0.168 0.000 0.185 263 N C 1.703 177.204 175.510 -0.015 0.000 1.016 263 N CA 0.977 54.053 53.050 0.043 0.000 0.863 263 N CB -0.189 38.285 38.487 -0.021 0.000 0.983 263 N HN 0.252 nan 8.380 nan 0.000 0.429 264 R N -0.758 119.671 120.500 -0.120 0.000 2.062 264 R HA 0.015 4.254 4.340 -0.168 0.000 0.229 264 R C 0.781 176.892 176.300 -0.316 0.000 1.128 264 R CA 1.286 57.141 56.100 -0.407 0.000 0.960 264 R CB 0.084 29.875 30.300 -0.850 0.000 0.855 264 R HN 0.113 nan 8.270 nan 0.000 0.432 265 F N -2.693 117.442 119.950 0.308 0.000 2.819 265 F HA 0.163 4.549 4.527 -0.235 0.000 0.325 265 F C 0.401 176.388 175.800 0.311 0.000 1.041 265 F CA -0.893 57.326 58.000 0.364 0.000 1.184 265 F CB -0.039 39.226 39.000 0.442 0.000 1.019 265 F HN 0.066 nan 8.300 nan 0.000 0.590 266 W N 4.926 126.411 121.300 0.309 0.000 1.836 266 W HA 0.343 4.906 4.660 -0.162 0.000 0.449 266 W C -0.686 176.098 176.519 0.441 0.000 0.787 266 W CA 0.079 57.579 57.345 0.259 0.000 1.729 266 W CB -0.500 29.015 29.460 0.093 0.000 1.802 266 W HN -0.068 nan 8.180 nan 0.000 0.257 267 K N 1.986 122.670 120.400 0.472 0.000 2.371 267 K HA 0.083 4.302 4.320 -0.168 0.000 0.251 267 K C 0.934 177.736 176.600 0.338 0.000 0.934 267 K CA -0.555 55.993 56.287 0.435 0.000 0.798 267 K CB 2.730 35.399 32.500 0.281 0.000 1.204 267 K HN 0.130 nan 8.250 nan 0.000 0.427 268 E N 1.279 121.467 120.200 -0.021 0.000 2.097 268 E HA -0.263 3.986 4.350 -0.168 0.000 0.196 268 E C 1.078 177.643 176.600 -0.058 0.000 1.000 268 E CA 1.557 57.713 56.400 -0.407 0.000 0.804 268 E CB 0.119 29.434 29.700 -0.642 0.000 0.740 268 E HN 0.525 nan 8.360 nan 0.000 0.454 269 H N -1.392 117.690 119.070 0.019 0.000 2.457 269 H HA -0.107 4.346 4.556 -0.172 0.000 0.294 269 H C 2.000 177.382 175.328 0.090 0.000 1.064 269 H CA 1.462 57.543 56.048 0.055 0.000 1.330 269 H CB -0.059 29.758 29.762 0.092 0.000 1.395 269 H HN 0.437 nan 8.280 nan 0.000 0.541 270 H N -0.590 118.528 119.070 0.081 0.000 2.357 270 H HA -0.113 4.354 4.556 -0.150 0.000 0.301 270 H C 1.772 176.987 175.328 -0.189 0.000 1.082 270 H CA 0.754 56.761 56.048 -0.068 0.000 1.342 270 H CB 0.174 29.843 29.762 -0.155 0.000 1.389 270 H HN 0.152 nan 8.280 nan 0.000 0.511 271 F N 1.132 121.066 119.950 -0.028 0.000 2.186 271 F HA -0.113 4.329 4.527 -0.141 0.000 0.299 271 F C 2.381 178.133 175.800 -0.080 0.000 1.090 271 F CA 1.121 59.049 58.000 -0.120 0.000 1.307 271 F CB -0.177 38.734 39.000 -0.149 0.000 1.019 271 F HN 0.224 nan 8.300 nan 0.000 0.489 272 E N 0.305 120.555 120.200 0.084 0.000 2.085 272 E HA -0.249 4.001 4.350 -0.168 0.000 0.194 272 E C 2.428 179.038 176.600 0.018 0.000 0.994 272 E CA 1.161 57.567 56.400 0.010 0.000 0.801 272 E CB -0.407 29.253 29.700 -0.065 0.000 0.743 272 E HN 0.396 nan 8.360 nan 0.000 0.453 273 A N 1.212 124.061 122.820 0.049 0.000 1.877 273 A HA -0.193 4.026 4.320 -0.168 0.000 0.216 273 A C 2.213 179.785 177.584 -0.019 0.000 1.186 273 A CA 1.242 53.304 52.037 0.042 0.000 0.620 273 A CB -0.643 18.428 19.000 0.119 0.000 0.822 273 A HN 0.146 nan 8.150 nan 0.000 0.443 274 I N -0.236 120.314 120.570 -0.034 0.000 2.179 274 I HA -0.301 3.769 4.170 -0.168 0.000 0.242 274 I C 2.969 179.042 176.117 -0.073 0.000 1.088 274 I CA 1.134 62.381 61.300 -0.089 0.000 1.357 274 I CB -0.325 37.585 38.000 -0.150 0.000 1.051 274 I HN 0.363 nan 8.210 nan 0.000 0.409 275 A N 0.605 123.407 122.820 -0.030 0.000 1.933 275 A HA -0.213 4.007 4.320 -0.168 0.000 0.218 275 A C 2.365 179.921 177.584 -0.048 0.000 1.175 275 A CA 1.504 53.527 52.037 -0.024 0.000 0.628 275 A CB -0.842 18.159 19.000 0.001 0.000 0.814 275 A HN 0.488 nan 8.150 nan 0.000 0.444 276 L N -0.322 120.868 121.223 -0.056 0.000 2.046 276 L HA -0.143 4.096 4.340 -0.168 0.000 0.208 276 L C 2.336 179.134 176.870 -0.121 0.000 1.077 276 L CA 1.661 56.460 54.840 -0.069 0.000 0.747 276 L CB -0.208 41.819 42.059 -0.053 0.000 0.896 276 L HN 0.194 nan 8.230 nan 0.000 0.432 277 V N 0.135 119.931 119.914 -0.197 0.000 2.358 277 V HA -0.260 3.760 4.120 -0.168 0.000 0.246 277 V C 2.401 178.374 176.094 -0.202 0.000 1.047 277 V CA 2.089 64.190 62.300 -0.332 0.000 1.035 277 V CB -0.548 30.899 31.823 -0.626 0.000 0.658 277 V HN 0.502 nan 8.190 nan 0.000 0.452 278 E N -0.163 119.960 120.200 -0.128 0.000 2.085 278 E HA -0.216 4.034 4.350 -0.168 0.000 0.194 278 E C 2.302 178.879 176.600 -0.038 0.000 0.994 278 E CA 1.027 57.389 56.400 -0.063 0.000 0.801 278 E CB -0.133 29.544 29.700 -0.038 0.000 0.743 278 E HN 0.431 nan 8.360 nan 0.000 0.453 279 K N 0.403 120.777 120.400 -0.044 0.000 2.097 279 K HA -0.083 4.136 4.320 -0.168 0.000 0.206 279 K C 2.069 178.653 176.600 -0.026 0.000 1.049 279 K CA 1.107 57.378 56.287 -0.027 0.000 0.933 279 K CB -0.295 32.188 32.500 -0.028 0.000 0.717 279 K HN 0.102 nan 8.250 nan 0.000 0.442 280 A N 1.225 124.017 122.820 -0.048 0.000 1.968 280 A HA -0.049 4.170 4.320 -0.168 0.000 0.217 280 A C 2.309 179.892 177.584 -0.002 0.000 1.169 280 A CA 0.846 52.858 52.037 -0.043 0.000 0.638 280 A CB -0.470 18.485 19.000 -0.075 0.000 0.812 280 A HN 0.145 nan 8.150 nan 0.000 0.446 281 L N -0.839 120.402 121.223 0.029 0.000 2.017 281 L HA -0.258 3.981 4.340 -0.168 0.000 0.208 281 L C 2.914 179.883 176.870 0.164 0.000 1.073 281 L CA 1.613 56.545 54.840 0.154 0.000 0.745 281 L CB -0.566 41.560 42.059 0.111 0.000 0.894 281 L HN 0.477 nan 8.230 nan 0.000 0.432 282 Q N -0.418 119.428 119.800 0.077 0.000 2.061 282 Q HA -0.227 4.012 4.340 -0.168 0.000 0.204 282 Q C 2.417 178.444 176.000 0.046 0.000 0.984 282 Q CA 1.781 57.621 55.803 0.062 0.000 0.846 282 Q CB -0.322 28.434 28.738 0.029 0.000 0.902 282 Q HN 0.571 nan 8.270 nan 0.000 0.421 283 A N 1.054 123.883 122.820 0.015 0.000 1.877 283 A HA -0.137 4.083 4.320 -0.168 0.000 0.216 283 A C 2.295 179.854 177.584 -0.042 0.000 1.186 283 A CA 1.731 53.761 52.037 -0.011 0.000 0.620 283 A CB -0.901 18.085 19.000 -0.024 0.000 0.822 283 A HN 0.409 nan 8.150 nan 0.000 0.443 284 A N -2.139 120.629 122.820 -0.086 0.000 1.930 284 A HA 0.045 4.264 4.320 -0.168 0.000 0.217 284 A C 1.881 179.265 177.584 -0.333 0.000 1.175 284 A CA 1.587 53.467 52.037 -0.263 0.000 0.627 284 A CB -0.490 18.248 19.000 -0.437 0.000 0.815 284 A HN 0.617 nan 8.150 nan 0.000 0.443 285 Y N -1.587 118.721 120.300 0.012 0.000 2.426 285 Y HA 0.387 4.835 4.550 -0.171 0.000 0.249 285 Y C 1.864 177.770 175.900 0.011 0.000 1.103 285 Y CA -0.107 58.002 58.100 0.015 0.000 1.256 285 Y CB -0.075 38.398 38.460 0.021 0.000 1.208 285 Y HN 0.494 nan 8.280 nan 0.000 0.519 286 G N 1.509 110.393 108.800 0.139 0.000 2.596 286 G HA2 -0.415 3.445 3.960 -0.168 0.000 0.295 286 G HA3 -0.415 3.445 3.960 -0.168 0.000 0.295 286 G C 1.519 176.472 174.900 0.088 0.000 1.240 286 G CA 0.823 45.974 45.100 0.086 0.000 0.985 286 G HN 0.616 nan 8.290 nan 0.000 0.555 287 A N -1.162 121.695 122.820 0.062 0.000 2.024 287 A HA 0.183 4.402 4.320 -0.168 0.000 0.220 287 A C 2.544 180.155 177.584 0.045 0.000 1.164 287 A CA 2.913 54.977 52.037 0.045 0.000 0.643 287 A CB -0.509 18.511 19.000 0.033 0.000 0.806 287 A HN 1.522 nan 8.150 nan 0.000 0.451 288 S N -0.659 115.082 115.700 0.069 0.000 2.671 288 S HA 0.456 4.825 4.470 -0.168 0.000 0.220 288 S C 0.827 175.417 174.600 -0.016 0.000 0.951 288 S CA 0.225 58.451 58.200 0.043 0.000 0.932 288 S CB -0.804 62.443 63.200 0.079 0.000 0.777 288 S HN 0.727 nan 8.310 nan 0.000 0.508 289 A N 3.568 126.405 122.820 0.027 0.000 2.511 289 A HA 0.421 4.640 4.320 -0.168 0.000 0.242 289 A C -1.697 175.808 177.584 -0.131 0.000 1.069 289 A CA -0.937 51.076 52.037 -0.039 0.000 0.763 289 A CB -0.096 18.954 19.000 0.084 0.000 1.001 289 A HN 0.353 nan 8.150 nan 0.000 0.498 290 P HA 0.218 nan 4.420 nan 0.000 0.274 290 P C 0.106 177.380 177.300 -0.043 0.000 1.256 290 P CA -0.295 62.723 63.100 -0.136 0.000 0.795 290 P CB 0.533 32.135 31.700 -0.163 0.000 1.038 291 S N -0.636 115.055 115.700 -0.015 0.000 2.579 291 S HA 0.012 4.381 4.470 -0.168 0.000 0.275 291 S C 1.298 175.921 174.600 0.038 0.000 1.345 291 S CA -0.491 57.715 58.200 0.010 0.000 1.031 291 S CB 0.537 63.744 63.200 0.012 0.000 0.892 291 S HN 0.346 nan 8.310 nan 0.000 0.529 292 V N 2.662 122.598 119.914 0.038 0.000 2.490 292 V HA -0.147 3.872 4.120 -0.168 0.000 0.250 292 V C 2.302 178.458 176.094 0.103 0.000 1.061 292 V CA 2.707 65.046 62.300 0.066 0.000 1.064 292 V CB -1.459 30.375 31.823 0.019 0.000 0.670 292 V HN 1.124 nan 8.190 nan 0.000 0.461 293 T N -0.376 114.218 114.554 0.066 0.000 2.635 293 T HA -0.244 4.005 4.350 -0.168 0.000 0.267 293 T C 2.060 176.821 174.700 0.102 0.000 1.040 293 T CA 2.189 64.332 62.100 0.072 0.000 1.156 293 T CB -0.527 68.368 68.868 0.045 0.000 0.863 293 T HN 0.624 nan 8.240 nan 0.000 0.430 294 S N 0.966 116.720 115.700 0.089 0.000 2.359 294 S HA -0.119 4.251 4.470 -0.168 0.000 0.224 294 S C 2.398 177.093 174.600 0.159 0.000 1.035 294 S CA 1.522 59.781 58.200 0.099 0.000 1.018 294 S CB -0.639 62.594 63.200 0.054 0.000 0.876 294 S HN 0.520 nan 8.310 nan 0.000 0.448 295 A N 1.578 124.515 122.820 0.195 0.000 1.883 295 A HA 0.120 4.339 4.320 -0.168 0.000 0.217 295 A C 2.535 180.340 177.584 0.368 0.000 1.186 295 A CA 2.126 54.363 52.037 0.333 0.000 0.624 295 A CB -1.553 17.681 19.000 0.391 0.000 0.822 295 A HN 0.876 nan 8.150 nan 0.000 0.444 296 A N -0.681 122.335 122.820 0.326 0.000 1.933 296 A HA -0.008 4.212 4.320 -0.168 0.000 0.218 296 A C 2.175 179.825 177.584 0.110 0.000 1.175 296 A CA 1.501 53.636 52.037 0.163 0.000 0.628 296 A CB -0.510 18.578 19.000 0.148 0.000 0.814 296 A HN 0.480 nan 8.150 nan 0.000 0.444 297 L N -1.448 119.872 121.223 0.162 0.000 2.131 297 L HA -0.097 4.143 4.340 -0.168 0.000 0.206 297 L C 2.813 179.854 176.870 0.285 0.000 1.087 297 L CA 1.004 55.964 54.840 0.200 0.000 0.767 297 L CB -0.346 41.845 42.059 0.221 0.000 0.917 297 L HN 0.328 nan 8.230 nan 0.000 0.441 298 R N -1.169 119.502 120.500 0.284 0.000 2.092 298 R HA -0.219 4.020 4.340 -0.168 0.000 0.231 298 R C 1.994 178.473 176.300 0.298 0.000 1.119 298 R CA 1.706 58.017 56.100 0.351 0.000 0.970 298 R CB -0.493 30.028 30.300 0.367 0.000 0.864 298 R HN 0.349 nan 8.270 nan 0.000 0.440 299 W N 1.398 122.724 121.300 0.043 0.000 2.302 299 W HA -0.282 4.337 4.660 -0.069 0.000 0.320 299 W C 1.902 178.329 176.519 -0.153 0.000 1.241 299 W CA 1.651 58.930 57.345 -0.111 0.000 1.264 299 W CB -0.098 28.951 29.460 -0.685 0.000 1.154 299 W HN -0.034 nan 8.180 nan 0.000 0.483 300 M N -1.006 118.544 119.600 -0.082 0.000 2.080 300 M HA -0.240 4.139 4.480 -0.168 0.000 0.260 300 M C 1.895 177.894 176.300 -0.501 0.000 1.068 300 M CA 1.820 56.904 55.300 -0.359 0.000 1.109 300 M CB -1.983 30.421 32.600 -0.327 0.000 1.342 300 M HN 0.131 nan 8.290 nan 0.000 0.405 301 Y N -1.175 118.927 120.300 -0.331 0.000 2.457 301 Y HA -0.103 4.354 4.550 -0.156 0.000 0.292 301 Y C 2.290 177.766 175.900 -0.707 0.000 1.125 301 Y CA 1.006 58.801 58.100 -0.508 0.000 1.254 301 Y CB -0.176 37.911 38.460 -0.621 0.000 1.012 301 Y HN 0.362 nan 8.280 nan 0.000 0.555 302 H N -3.471 115.438 119.070 -0.268 0.000 3.457 302 H HA 0.242 4.697 4.556 -0.168 0.000 0.255 302 H C 0.532 175.345 175.328 -0.857 0.000 1.082 302 H CA 0.546 56.269 56.048 -0.541 0.000 1.189 302 H CB 0.695 30.070 29.762 -0.645 0.000 1.511 302 H HN 0.377 nan 8.280 nan 0.000 0.527 303 H N -0.021 118.816 119.070 -0.388 0.000 3.230 303 H HA 0.216 4.668 4.556 -0.174 0.000 0.259 303 H C 0.834 175.556 175.328 -1.009 0.000 1.195 303 H CA 0.185 55.892 56.048 -0.569 0.000 1.112 303 H CB 1.134 30.593 29.762 -0.505 0.000 1.638 303 H HN 0.157 nan 8.280 nan 0.000 0.624 304 S N 0.052 115.145 115.700 -1.012 0.000 2.690 304 S HA 0.161 4.531 4.470 -0.168 0.000 0.285 304 S C 1.191 175.640 174.600 -0.252 0.000 1.135 304 S CA -0.676 56.936 58.200 -0.981 0.000 1.020 304 S CB 1.671 64.261 63.200 -1.017 0.000 1.159 304 S HN 0.046 nan 8.310 nan 0.000 0.534 305 Q N -0.191 119.665 119.800 0.093 0.000 2.451 305 Q HA 0.246 4.485 4.340 -0.168 0.000 0.206 305 Q C 0.026 176.086 176.000 0.100 0.000 0.947 305 Q CA 0.119 56.026 55.803 0.173 0.000 0.937 305 Q CB -0.490 28.476 28.738 0.381 0.000 1.025 305 Q HN 0.564 nan 8.270 nan 0.000 0.511 306 L N 1.956 123.239 121.223 0.099 0.000 2.499 306 L HA -0.012 4.228 4.340 -0.168 0.000 0.273 306 L C 0.272 177.142 176.870 -0.000 0.000 1.195 306 L CA 0.656 55.513 54.840 0.028 0.000 0.882 306 L CB 0.100 42.180 42.059 0.034 0.000 1.133 306 L HN -0.010 nan 8.230 nan 0.000 0.483 307 Q N 1.359 121.186 119.800 0.045 0.000 2.310 307 Q HA 0.232 4.472 4.340 -0.168 0.000 0.270 307 Q C 0.903 176.946 176.000 0.073 0.000 1.025 307 Q CA -0.304 55.541 55.803 0.070 0.000 0.772 307 Q CB 2.095 30.936 28.738 0.170 0.000 1.253 307 Q HN 0.818 nan 8.270 nan 0.000 0.450 308 G N 1.618 110.439 108.800 0.035 0.000 2.450 308 G HA2 -0.287 3.573 3.960 -0.168 0.000 0.220 308 G HA3 -0.287 3.573 3.960 -0.168 0.000 0.220 308 G C 1.224 176.132 174.900 0.014 0.000 1.130 308 G CA 1.066 46.188 45.100 0.037 0.000 0.760 308 G HN 0.688 nan 8.290 nan 0.000 0.557 309 A N -0.105 122.691 122.820 -0.041 0.000 2.024 309 A HA -0.087 4.133 4.320 -0.168 0.000 0.220 309 A C 2.000 179.461 177.584 -0.205 0.000 1.164 309 A CA 1.425 53.381 52.037 -0.136 0.000 0.643 309 A CB -0.494 18.377 19.000 -0.214 0.000 0.806 309 A HN 0.481 nan 8.150 nan 0.000 0.451 310 H N -1.520 117.556 119.070 0.010 0.000 2.539 310 H HA 0.232 4.688 4.556 -0.167 0.000 0.269 310 H C 1.674 177.030 175.328 0.047 0.000 0.980 310 H CA 0.589 56.645 56.048 0.013 0.000 1.152 310 H CB 0.118 29.872 29.762 -0.013 0.000 1.407 310 H HN 0.615 nan 8.280 nan 0.000 0.564 311 G N 1.650 110.538 108.800 0.146 0.000 2.148 311 G HA2 -0.249 3.611 3.960 -0.168 0.000 0.254 311 G HA3 -0.249 3.611 3.960 -0.168 0.000 0.254 311 G C -0.215 174.827 174.900 0.237 0.000 0.981 311 G CA 0.290 45.489 45.100 0.166 0.000 0.670 311 G HN 0.312 nan 8.290 nan 0.000 0.528 312 D N 0.619 121.147 120.400 0.214 0.000 2.400 312 D HA 0.587 5.126 4.640 -0.168 0.000 0.238 312 D C 0.672 177.069 176.300 0.162 0.000 1.157 312 D CA 1.339 55.488 54.000 0.248 0.000 0.889 312 D CB 1.265 42.166 40.800 0.170 0.000 1.199 312 D HN 1.023 nan 8.370 nan 0.000 0.436 313 A N 0.725 123.629 122.820 0.139 0.000 2.587 313 A HA 0.575 4.794 4.320 -0.168 0.000 0.293 313 A C -1.116 176.419 177.584 -0.081 0.000 1.087 313 A CA -0.709 51.258 52.037 -0.117 0.000 0.692 313 A CB 1.459 20.112 19.000 -0.579 0.000 1.291 313 A HN 0.278 nan 8.150 nan 0.000 0.407 314 V N 1.736 121.557 119.914 -0.154 0.000 2.427 314 V HA 0.362 4.382 4.120 -0.168 0.000 0.286 314 V C -0.314 175.739 176.094 -0.069 0.000 1.034 314 V CA -0.187 62.029 62.300 -0.140 0.000 0.893 314 V CB 1.337 32.928 31.823 -0.387 0.000 0.982 314 V HN 0.637 nan 8.190 nan 0.000 0.452 315 I N 6.035 126.600 120.570 -0.009 0.000 2.291 315 I HA 0.290 4.360 4.170 -0.168 0.000 0.290 315 I C -0.028 176.096 176.117 0.012 0.000 1.050 315 I CA -0.146 61.151 61.300 -0.004 0.000 1.245 315 I CB 0.622 38.649 38.000 0.045 0.000 1.405 315 I HN 0.363 nan 8.210 nan 0.000 0.478 316 L N 5.741 126.957 121.223 -0.012 0.000 2.426 316 L HA 0.435 4.674 4.340 -0.168 0.000 0.271 316 L C 0.894 177.745 176.870 -0.032 0.000 1.169 316 L CA -0.105 54.738 54.840 0.005 0.000 0.836 316 L CB 0.553 42.625 42.059 0.022 0.000 1.112 316 L HN 0.657 nan 8.230 nan 0.000 0.465 317 G N 4.065 112.858 108.800 -0.011 0.000 2.473 317 G HA2 0.805 4.664 3.960 -0.168 0.000 0.321 317 G HA3 0.805 4.664 3.960 -0.168 0.000 0.321 317 G C -0.878 174.001 174.900 -0.035 0.000 1.200 317 G CA -0.479 44.596 45.100 -0.041 0.000 0.963 317 G HN 0.471 nan 8.290 nan 0.000 0.483 318 M N -0.041 119.523 119.600 -0.060 0.000 2.605 318 M HA 0.412 4.791 4.480 -0.168 0.000 0.281 318 M C -0.713 175.550 176.300 -0.061 0.000 1.166 318 M CA -0.649 54.625 55.300 -0.043 0.000 0.875 318 M CB 1.149 33.732 32.600 -0.028 0.000 1.732 318 M HN 0.822 nan 8.290 nan 0.000 0.504 319 S N 0.167 115.842 115.700 -0.043 0.000 2.629 319 S HA 0.505 4.875 4.470 -0.168 0.000 0.236 319 S C 0.083 174.667 174.600 -0.026 0.000 1.010 319 S CA 0.477 58.650 58.200 -0.045 0.000 0.981 319 S CB -0.348 62.827 63.200 -0.041 0.000 0.919 319 S HN 1.408 nan 8.310 nan 0.000 0.514 320 S N -0.087 115.602 115.700 -0.017 0.000 2.615 320 S HA 0.583 4.953 4.470 -0.168 0.000 0.269 320 S C 0.105 174.704 174.600 -0.002 0.000 1.161 320 S CA -0.737 57.458 58.200 -0.007 0.000 0.817 320 S CB 0.851 64.051 63.200 -0.000 0.000 1.131 320 S HN 0.135 nan 8.310 nan 0.000 0.467 321 L N 1.307 122.533 121.223 0.004 0.000 2.093 321 L HA 0.173 4.412 4.340 -0.168 0.000 0.208 321 L C 2.459 179.339 176.870 0.017 0.000 1.085 321 L CA 2.182 57.030 54.840 0.013 0.000 0.755 321 L CB -0.744 41.324 42.059 0.015 0.000 0.904 321 L HN 0.992 nan 8.230 nan 0.000 0.435 322 E N -1.110 119.097 120.200 0.013 0.000 2.072 322 E HA -0.257 3.992 4.350 -0.168 0.000 0.191 322 E C 2.082 178.691 176.600 0.016 0.000 0.985 322 E CA 1.204 57.612 56.400 0.014 0.000 0.801 322 E CB -0.026 29.680 29.700 0.010 0.000 0.750 322 E HN 0.653 nan 8.360 nan 0.000 0.452 323 Q N 0.162 119.969 119.800 0.012 0.000 2.061 323 Q HA -0.206 4.034 4.340 -0.168 0.000 0.204 323 Q C 2.391 178.404 176.000 0.022 0.000 0.984 323 Q CA 1.418 57.230 55.803 0.014 0.000 0.846 323 Q CB -0.199 28.544 28.738 0.007 0.000 0.902 323 Q HN 0.256 nan 8.270 nan 0.000 0.421 324 L N 1.282 122.518 121.223 0.022 0.000 2.042 324 L HA -0.206 4.033 4.340 -0.168 0.000 0.210 324 L C 1.772 178.674 176.870 0.054 0.000 1.076 324 L CA 1.898 56.760 54.840 0.037 0.000 0.749 324 L CB -0.305 41.775 42.059 0.035 0.000 0.893 324 L HN 0.155 nan 8.230 nan 0.000 0.432 325 E N -1.081 119.145 120.200 0.045 0.000 2.072 325 E HA -0.268 3.981 4.350 -0.168 0.000 0.191 325 E C 2.119 178.742 176.600 0.038 0.000 0.985 325 E CA 1.165 57.592 56.400 0.045 0.000 0.801 325 E CB -0.186 29.534 29.700 0.034 0.000 0.750 325 E HN 0.643 nan 8.360 nan 0.000 0.452 326 Q N 0.836 120.655 119.800 0.031 0.000 2.084 326 Q HA -0.207 4.032 4.340 -0.168 0.000 0.202 326 Q C 1.632 177.654 176.000 0.037 0.000 0.978 326 Q CA 1.508 57.328 55.803 0.028 0.000 0.844 326 Q CB 0.079 28.831 28.738 0.022 0.000 0.898 326 Q HN 0.167 nan 8.270 nan 0.000 0.426 327 N N 0.555 119.283 118.700 0.046 0.000 2.142 327 N HA -0.125 4.514 4.740 -0.168 0.000 0.186 327 N C 1.875 177.422 175.510 0.062 0.000 1.023 327 N CA 1.029 54.116 53.050 0.061 0.000 0.852 327 N CB -0.395 38.131 38.487 0.066 0.000 0.998 327 N HN 0.250 nan 8.380 nan 0.000 0.424 328 L N 0.646 121.910 121.223 0.068 0.000 2.042 328 L HA -0.150 4.089 4.340 -0.168 0.000 0.210 328 L C 2.351 179.239 176.870 0.030 0.000 1.076 328 L CA 1.268 56.150 54.840 0.071 0.000 0.749 328 L CB -0.522 41.601 42.059 0.107 0.000 0.893 328 L HN 0.140 nan 8.230 nan 0.000 0.432 329 A N -0.069 122.766 122.820 0.025 0.000 1.902 329 A HA -0.186 4.034 4.320 -0.168 0.000 0.217 329 A C 2.521 180.105 177.584 0.001 0.000 1.181 329 A CA 1.753 53.796 52.037 0.009 0.000 0.623 329 A CB -0.715 18.291 19.000 0.011 0.000 0.818 329 A HN 0.411 nan 8.150 nan 0.000 0.443 330 A N -0.253 122.576 122.820 0.014 0.000 1.972 330 A HA -0.084 4.135 4.320 -0.168 0.000 0.219 330 A C 2.397 179.970 177.584 -0.018 0.000 1.169 330 A CA 2.375 54.429 52.037 0.028 0.000 0.635 330 A CB -1.371 17.668 19.000 0.066 0.000 0.810 330 A HN 0.820 nan 8.150 nan 0.000 0.446 331 T N -1.507 112.980 114.554 -0.111 0.000 2.881 331 T HA -0.115 4.135 4.350 -0.168 0.000 0.270 331 T C 1.232 175.749 174.700 -0.306 0.000 1.068 331 T CA 1.459 63.302 62.100 -0.430 0.000 1.131 331 T CB -0.334 68.217 68.868 -0.528 0.000 0.871 331 T HN 0.598 nan 8.240 nan 0.000 0.479 332 E N 0.994 121.122 120.200 -0.119 0.000 2.479 332 E HA 0.167 4.416 4.350 -0.168 0.000 0.193 332 E C 0.430 177.029 176.600 -0.002 0.000 1.049 332 E CA 0.045 56.411 56.400 -0.057 0.000 0.870 332 E CB 0.251 29.927 29.700 -0.039 0.000 0.944 332 E HN 0.726 nan 8.360 nan 0.000 0.492 333 E N 0.848 121.061 120.200 0.022 0.000 2.371 333 E HA 0.324 4.573 4.350 -0.168 0.000 0.257 333 E C 0.467 177.114 176.600 0.079 0.000 1.134 333 E CA -0.324 56.100 56.400 0.040 0.000 0.919 333 E CB 0.865 30.587 29.700 0.036 0.000 1.025 333 E HN 0.075 nan 8.360 nan 0.000 0.438 334 G N 1.157 109.934 108.800 -0.039 0.000 2.525 334 G HA2 0.315 4.174 3.960 -0.168 0.000 0.287 334 G HA3 0.315 4.174 3.960 -0.168 0.000 0.287 334 G C -2.327 172.328 174.900 -0.408 0.000 1.350 334 G CA -0.991 43.948 45.100 -0.268 0.000 1.039 334 G HN 0.326 nan 8.290 nan 0.000 0.513 335 P HA 0.172 nan 4.420 nan 0.000 0.271 335 P C -0.387 177.040 177.300 0.211 0.000 1.244 335 P CA -0.117 62.887 63.100 -0.160 0.000 0.793 335 P CB 0.760 32.394 31.700 -0.110 0.000 0.984 336 L N 0.427 121.952 121.223 0.503 0.000 2.375 336 L HA 0.287 4.526 4.340 -0.168 0.000 0.268 336 L C 1.140 178.141 176.870 0.218 0.000 1.058 336 L CA -0.990 54.070 54.840 0.367 0.000 0.803 336 L CB 0.266 42.544 42.059 0.364 0.000 1.212 336 L HN 0.267 nan 8.230 nan 0.000 0.451 337 E N 1.809 122.120 120.200 0.186 0.000 2.452 337 E HA -0.030 4.220 4.350 -0.168 0.000 0.261 337 E C -1.657 174.941 176.600 -0.004 0.000 0.987 337 E CA -1.194 55.210 56.400 0.006 0.000 0.926 337 E CB 0.496 30.058 29.700 -0.230 0.000 0.934 337 E HN 0.322 nan 8.360 nan 0.000 0.452 338 P HA -0.253 nan 4.420 nan 0.000 0.218 338 P C 1.037 178.337 177.300 0.001 0.000 1.154 338 P CA 2.255 65.351 63.100 -0.006 0.000 0.872 338 P CB 0.163 31.866 31.700 0.006 0.000 0.790 339 A N -1.080 121.730 122.820 -0.018 0.000 1.972 339 A HA -0.134 4.085 4.320 -0.168 0.000 0.219 339 A C 2.281 179.865 177.584 0.001 0.000 1.169 339 A CA 1.672 53.700 52.037 -0.016 0.000 0.635 339 A CB -1.508 17.462 19.000 -0.050 0.000 0.810 339 A HN 0.081 nan 8.150 nan 0.000 0.446 340 V N -0.519 119.407 119.914 0.019 0.000 2.488 340 V HA -0.164 3.855 4.120 -0.168 0.000 0.246 340 V C 2.521 178.731 176.094 0.192 0.000 1.046 340 V CA 1.687 64.030 62.300 0.073 0.000 1.053 340 V CB -0.588 31.337 31.823 0.170 0.000 0.679 340 V HN 0.364 nan 8.190 nan 0.000 0.458 341 V N 0.501 120.513 119.914 0.163 0.000 2.343 341 V HA -0.244 3.775 4.120 -0.168 0.000 0.247 341 V C 2.253 178.478 176.094 0.218 0.000 1.051 341 V CA 2.141 64.562 62.300 0.202 0.000 1.036 341 V CB -0.758 31.017 31.823 -0.081 0.000 0.654 341 V HN 0.530 nan 8.190 nan 0.000 0.451 342 D N 0.732 121.206 120.400 0.123 0.000 2.117 342 D HA -0.099 4.441 4.640 -0.168 0.000 0.197 342 D C 2.241 178.594 176.300 0.088 0.000 0.987 342 D CA 1.605 55.670 54.000 0.107 0.000 0.829 342 D CB -0.449 40.393 40.800 0.070 0.000 0.961 342 D HN 0.435 nan 8.370 nan 0.000 0.460 343 A N 0.185 123.030 122.820 0.042 0.000 1.933 343 A HA -0.171 4.048 4.320 -0.168 0.000 0.218 343 A C 2.007 179.559 177.584 -0.054 0.000 1.175 343 A CA 0.968 52.983 52.037 -0.037 0.000 0.628 343 A CB -0.950 17.977 19.000 -0.122 0.000 0.814 343 A HN 0.134 nan 8.150 nan 0.000 0.444 344 F N 0.850 120.784 119.950 -0.027 0.000 2.171 344 F HA -0.149 4.268 4.527 -0.184 0.000 0.300 344 F C 2.208 177.942 175.800 -0.110 0.000 1.090 344 F CA 1.565 59.491 58.000 -0.123 0.000 1.293 344 F CB -0.329 38.535 39.000 -0.228 0.000 1.013 344 F HN 0.235 nan 8.300 nan 0.000 0.486 345 N N 0.023 118.818 118.700 0.158 0.000 2.142 345 N HA -0.152 4.487 4.740 -0.168 0.000 0.186 345 N C 1.784 177.223 175.510 -0.118 0.000 1.023 345 N CA 1.109 54.184 53.050 0.041 0.000 0.852 345 N CB -0.648 37.891 38.487 0.087 0.000 0.998 345 N HN 0.380 nan 8.380 nan 0.000 0.424 346 Q N 0.439 120.250 119.800 0.018 0.000 2.135 346 Q HA -0.023 4.216 4.340 -0.168 0.000 0.204 346 Q C 2.063 178.089 176.000 0.043 0.000 0.981 346 Q CA 1.649 57.493 55.803 0.069 0.000 0.856 346 Q CB -0.168 28.609 28.738 0.065 0.000 0.902 346 Q HN 0.409 nan 8.270 nan 0.000 0.425 347 A N 1.017 123.855 122.820 0.030 0.000 1.877 347 A HA -0.207 4.012 4.320 -0.168 0.000 0.216 347 A C 1.778 179.422 177.584 0.100 0.000 1.186 347 A CA 1.171 53.237 52.037 0.049 0.000 0.620 347 A CB -1.285 17.727 19.000 0.019 0.000 0.822 347 A HN 0.755 nan 8.150 nan 0.000 0.443 348 W N 0.513 121.737 121.300 -0.127 0.000 2.335 348 W HA -0.293 4.361 4.660 -0.010 0.000 0.311 348 W C 1.931 178.420 176.519 -0.050 0.000 1.213 348 W CA 1.938 59.195 57.345 -0.147 0.000 1.274 348 W CB -0.545 28.778 29.460 -0.228 0.000 1.148 348 W HN 0.646 nan 8.180 nan 0.000 0.498 349 H N 0.087 119.000 119.070 -0.261 0.000 2.456 349 H HA -0.205 4.258 4.556 -0.154 0.000 0.296 349 H C 2.134 177.324 175.328 -0.230 0.000 1.079 349 H CA 1.296 57.121 56.048 -0.372 0.000 1.322 349 H CB -0.192 29.472 29.762 -0.163 0.000 1.388 349 H HN 0.085 nan 8.280 nan 0.000 0.538 350 L N 0.705 121.939 121.223 0.019 0.000 2.083 350 L HA -0.116 4.124 4.340 -0.168 0.000 0.209 350 L C 2.180 179.084 176.870 0.056 0.000 1.083 350 L CA 1.244 56.134 54.840 0.084 0.000 0.752 350 L CB -0.152 41.988 42.059 0.134 0.000 0.899 350 L HN 0.325 nan 8.230 nan 0.000 0.433 351 V N -5.172 114.692 119.914 -0.083 0.000 3.643 351 V HA 0.369 4.388 4.120 -0.168 0.000 0.280 351 V C 2.201 178.063 176.094 -0.386 0.000 1.351 351 V CA 0.529 62.710 62.300 -0.198 0.000 1.073 351 V CB -0.661 31.066 31.823 -0.161 0.000 0.863 351 V HN 0.175 nan 8.190 nan 0.000 0.436 352 A N 2.133 124.593 122.820 -0.600 0.000 1.940 352 A HA -0.266 3.953 4.320 -0.168 0.000 0.219 352 A C 2.067 179.436 177.584 -0.359 0.000 1.176 352 A CA 2.422 53.942 52.037 -0.861 0.000 0.631 352 A CB -1.120 17.170 19.000 -1.184 0.000 0.814 352 A HN 1.035 nan 8.150 nan 0.000 0.446 353 H N -0.100 118.807 119.070 -0.273 0.000 2.489 353 H HA 0.013 4.475 4.556 -0.156 0.000 0.293 353 H C 1.197 176.460 175.328 -0.108 0.000 1.066 353 H CA 1.363 57.310 56.048 -0.169 0.000 1.305 353 H CB -0.181 29.472 29.762 -0.181 0.000 1.386 353 H HN 0.693 nan 8.280 nan 0.000 0.551 354 E N -0.090 119.704 120.200 -0.677 0.000 2.789 354 E HA 0.149 4.398 4.350 -0.168 0.000 0.208 354 E C -0.588 175.892 176.600 -0.200 0.000 0.988 354 E CA -0.565 55.582 56.400 -0.423 0.000 1.092 354 E CB -0.481 28.887 29.700 -0.553 0.000 1.066 354 E HN 0.283 nan 8.360 nan 0.000 0.465 355 C N 3.750 122.987 119.300 -0.104 0.000 2.634 355 C HA 0.202 4.561 4.460 -0.168 0.000 0.418 355 C C -1.624 173.375 174.990 0.015 0.000 1.373 355 C CA -1.317 57.734 59.018 0.055 0.000 1.756 355 C CB -0.052 27.843 27.740 0.260 0.000 2.589 355 C HN 0.435 nan 8.230 nan 0.000 0.602 356 P HA 0.123 nan 4.420 nan 0.000 0.272 356 P C -0.731 176.518 177.300 -0.085 0.000 1.223 356 P CA -0.050 62.994 63.100 -0.094 0.000 0.784 356 P CB 0.433 32.023 31.700 -0.184 0.000 0.923 357 N N 1.141 119.702 118.700 -0.232 0.000 2.492 357 N HA -0.026 4.613 4.740 -0.168 0.000 0.262 357 N C 1.073 176.370 175.510 -0.354 0.000 1.202 357 N CA -0.025 52.734 53.050 -0.486 0.000 0.926 357 N CB -0.090 37.765 38.487 -1.054 0.000 1.078 357 N HN 0.513 nan 8.380 nan 0.000 0.454 358 Y N 0.936 121.138 120.300 -0.162 0.000 2.561 358 Y HA 0.177 4.619 4.550 -0.180 0.000 0.291 358 Y C 0.148 176.158 175.900 0.183 0.000 1.141 358 Y CA -0.370 57.783 58.100 0.087 0.000 1.303 358 Y CB -0.482 38.115 38.460 0.228 0.000 1.015 358 Y HN 0.331 nan 8.280 nan 0.000 0.547 359 F N 0.059 119.848 119.950 -0.269 0.000 2.523 359 F HA 0.902 5.330 4.527 -0.164 0.000 0.329 359 F C -0.181 175.591 175.800 -0.046 0.000 1.061 359 F CA -2.100 55.809 58.000 -0.151 0.000 0.967 359 F CB 1.244 40.027 39.000 -0.361 0.000 1.218 359 F HN -0.318 nan 8.300 nan 0.000 0.480 360 R N 0.000 120.603 120.500 0.172 0.000 2.786 360 R HA 0.000 4.239 4.340 -0.168 0.000 0.208 360 R CA 0.000 56.186 56.100 0.144 0.000 0.921 360 R CB 0.000 30.364 30.300 0.107 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535