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 1lml_1_A DATA FIRST_RESID 100 DATA SEQUENCE VVRDVNWGAL RIAVSTEDLT DPAYHcARVG QHVKDHAGAI VTcTAEDILT DATA SEQUENCE NEKRDILVKH LIPQAVQLHT ERLKVQQVQG KWKVTDMVGD IcGDFKVPQA DATA SEQUENCE HITEGFSNTD FVMYVASVPS EEGVLAWATT cQTFSDGHPA VGVINIPAAN DATA SEQUENCE IASRYDQLVT RVVTHEMAHA LGFSGPFFED ARIVANVPNV RGKNFDVPVI DATA SEQUENCE NSSTAVAKAR EQYGcDTLEY LEVEDQGGAG SAGSHIKMRN AQDELMAPAA DATA SEQUENCE AAGYYTALTM AIFQDLGFYQ ADFSKAEVMP WGQNAGcAFL TNKcMEQSVT DATA SEQUENCE QWPAMFcNXX XXAIRcPTSR LSLGAcGVTR HPGLPPYWQY FTDPSLAGVS DATA SEQUENCE AFMDYcPVVV PYSDGScTQR ASEAHASLLP FNVFSDAARc IDGAFRPKAX DATA SEQUENCE XXXXXSYAGL cANVQcDTAT RTYSVQVHGS NDYTNcTPGL RVELSTVSNA DATA SEQUENCE FEGGGYITcP PYVEVcQGNV QAAKD 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 100 V HA 0.000 nan 4.120 nan 0.000 0.244 100 V C 0.000 175.979 176.094 -0.192 0.000 1.182 100 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 100 V CB 0.000 31.652 31.823 -0.285 0.000 1.184 101 V N 0.299 120.111 119.914 -0.169 0.000 2.732 101 V HA 0.866 4.988 4.120 0.004 0.000 0.310 101 V C -0.086 175.873 176.094 -0.224 0.000 1.053 101 V CA -0.796 61.400 62.300 -0.172 0.000 0.957 101 V CB 1.775 33.534 31.823 -0.106 0.000 1.018 101 V HN 1.148 nan 8.190 nan 0.000 0.452 102 R N 0.973 121.334 120.500 -0.233 0.000 2.803 102 R HA 0.494 4.836 4.340 0.004 0.000 0.276 102 R C -1.177 174.996 176.300 -0.211 0.000 0.978 102 R CA -0.811 55.135 56.100 -0.258 0.000 0.939 102 R CB 1.855 31.954 30.300 -0.335 0.000 1.179 102 R HN 0.947 nan 8.270 nan 0.000 0.472 103 D N 0.571 120.847 120.400 -0.208 0.000 2.372 103 D HA -0.025 4.617 4.640 0.004 0.000 0.243 103 D C 0.731 176.883 176.300 -0.246 0.000 1.121 103 D CA -0.001 53.891 54.000 -0.180 0.000 0.898 103 D CB 1.696 42.409 40.800 -0.144 0.000 1.202 103 D HN 0.194 nan 8.370 nan 0.000 0.428 104 V N 2.823 122.622 119.914 -0.191 0.000 2.667 104 V HA -0.048 4.074 4.120 0.004 0.000 0.252 104 V C 0.318 176.255 176.094 -0.261 0.000 1.065 104 V CA 1.102 63.279 62.300 -0.206 0.000 1.083 104 V CB -0.704 31.054 31.823 -0.107 0.000 0.692 104 V HN 0.501 nan 8.190 nan 0.000 0.468 105 N N -1.000 117.583 118.700 -0.195 0.000 2.515 105 N HA 0.260 5.002 4.740 0.004 0.000 0.279 105 N C -1.467 173.923 175.510 -0.200 0.000 1.164 105 N CA -0.391 52.587 53.050 -0.121 0.000 0.982 105 N CB 0.536 39.011 38.487 -0.021 0.000 1.170 105 N HN 0.336 nan 8.380 nan 0.000 0.474 106 W N 0.868 122.174 121.300 0.010 0.000 2.332 106 W HA 0.485 5.147 4.660 0.003 0.000 0.306 106 W C 0.734 177.259 176.519 0.010 0.000 1.149 106 W CA -0.396 56.958 57.345 0.015 0.000 1.271 106 W CB 0.854 30.325 29.460 0.018 0.000 1.243 106 W HN 0.473 nan 8.180 nan 0.000 0.459 107 G N 1.059 109.972 108.800 0.187 0.000 3.107 107 G HA2 0.723 4.685 3.960 0.004 0.000 0.232 107 G HA3 0.723 4.685 3.960 0.004 0.000 0.232 107 G C -0.948 174.023 174.900 0.118 0.000 1.339 107 G CA -1.036 44.135 45.100 0.119 0.000 1.033 107 G HN 0.582 nan 8.290 nan 0.000 0.567 108 A N -0.735 122.129 122.820 0.073 0.000 2.425 108 A HA 0.500 4.822 4.320 0.004 0.000 0.249 108 A C -0.152 177.472 177.584 0.067 0.000 1.084 108 A CA -0.277 51.793 52.037 0.056 0.000 0.781 108 A CB 0.616 19.637 19.000 0.034 0.000 1.019 108 A HN 0.986 nan 8.150 nan 0.000 0.490 109 L N 2.553 123.808 121.223 0.053 0.000 2.385 109 L HA 0.393 4.735 4.340 0.004 0.000 0.281 109 L C 0.202 177.104 176.870 0.052 0.000 1.106 109 L CA 0.193 55.069 54.840 0.060 0.000 0.856 109 L CB 0.033 42.087 42.059 -0.008 0.000 1.186 109 L HN 0.607 nan 8.230 nan 0.000 0.453 110 R N 6.104 126.655 120.500 0.085 0.000 2.235 110 R HA 0.469 4.811 4.340 0.004 0.000 0.338 110 R C -0.737 175.626 176.300 0.106 0.000 1.087 110 R CA 0.056 56.205 56.100 0.082 0.000 0.948 110 R CB 0.274 30.627 30.300 0.088 0.000 1.099 110 R HN 0.622 nan 8.270 nan 0.000 0.483 111 I N 2.204 122.820 120.570 0.077 0.000 2.321 111 I HA 0.366 4.538 4.170 0.004 0.000 0.291 111 I C 0.200 176.330 176.117 0.022 0.000 0.998 111 I CA -0.744 60.611 61.300 0.092 0.000 1.227 111 I CB 1.764 39.817 38.000 0.089 0.000 1.368 111 I HN 0.561 nan 8.210 nan 0.000 0.466 112 A N 6.862 129.647 122.820 -0.058 0.000 2.301 112 A HA 0.680 5.003 4.320 0.004 0.000 0.298 112 A C -0.453 177.031 177.584 -0.166 0.000 1.185 112 A CA -0.413 51.551 52.037 -0.122 0.000 0.830 112 A CB 0.842 19.693 19.000 -0.248 0.000 1.112 112 A HN 0.478 nan 8.150 nan 0.000 0.508 113 V N 2.334 122.190 119.914 -0.097 0.000 2.384 113 V HA 0.494 4.616 4.120 0.004 0.000 0.287 113 V C 0.375 176.417 176.094 -0.086 0.000 1.020 113 V CA -0.349 61.890 62.300 -0.101 0.000 0.850 113 V CB 1.503 33.305 31.823 -0.035 0.000 0.987 113 V HN 0.874 nan 8.190 nan 0.000 0.436 114 S N 2.929 118.538 115.700 -0.151 0.000 2.456 114 S HA 0.517 4.989 4.470 0.004 0.000 0.316 114 S C 0.537 175.175 174.600 0.064 0.000 1.089 114 S CA -0.156 58.030 58.200 -0.023 0.000 1.101 114 S CB 1.027 64.185 63.200 -0.071 0.000 0.995 114 S HN 0.964 nan 8.310 nan 0.000 0.468 115 T N 1.569 116.172 114.554 0.082 0.000 3.331 115 T HA 0.322 4.674 4.350 0.004 0.000 0.282 115 T C 0.763 175.508 174.700 0.075 0.000 1.010 115 T CA -0.549 61.598 62.100 0.080 0.000 0.928 115 T CB 0.217 69.105 68.868 0.033 0.000 1.154 115 T HN 0.496 nan 8.240 nan 0.000 0.516 116 E N 2.157 122.413 120.200 0.094 0.000 2.160 116 E HA -0.151 4.201 4.350 0.004 0.000 0.195 116 E C 1.080 177.689 176.600 0.015 0.000 0.991 116 E CA 1.312 57.732 56.400 0.033 0.000 0.810 116 E CB -0.196 29.497 29.700 -0.010 0.000 0.742 116 E HN 0.656 nan 8.360 nan 0.000 0.466 117 D N 0.320 120.750 120.400 0.050 0.000 2.218 117 D HA -0.098 4.544 4.640 0.004 0.000 0.204 117 D C 1.825 178.244 176.300 0.198 0.000 0.976 117 D CA 0.583 54.656 54.000 0.122 0.000 0.853 117 D CB -0.055 40.849 40.800 0.174 0.000 0.939 117 D HN 0.157 nan 8.370 nan 0.000 0.481 118 L N -0.080 121.176 121.223 0.054 0.000 2.418 118 L HA 0.030 4.372 4.340 0.004 0.000 0.218 118 L C 2.037 178.798 176.870 -0.181 0.000 1.125 118 L CA 1.123 55.881 54.840 -0.137 0.000 0.835 118 L CB -0.417 41.575 42.059 -0.112 0.000 0.953 118 L HN 0.188 nan 8.230 nan 0.000 0.454 119 T N -5.803 108.781 114.554 0.049 0.000 2.990 119 T HA 0.040 4.392 4.350 0.004 0.000 0.249 119 T C 0.694 175.546 174.700 0.254 0.000 1.039 119 T CA -0.317 61.850 62.100 0.112 0.000 1.036 119 T CB 0.159 69.062 68.868 0.058 0.000 0.994 119 T HN -0.009 nan 8.240 nan 0.000 0.489 120 D N 3.469 124.040 120.400 0.285 0.000 2.347 120 D HA 0.216 4.858 4.640 0.004 0.000 0.235 120 D C -1.477 174.958 176.300 0.225 0.000 1.149 120 D CA -2.263 51.891 54.000 0.257 0.000 0.850 120 D CB 2.133 43.083 40.800 0.250 0.000 1.061 120 D HN 0.050 nan 8.370 nan 0.000 0.487 121 P HA -0.094 nan 4.420 nan 0.000 0.225 121 P C 0.835 177.953 177.300 -0.304 0.000 1.148 121 P CA 0.496 63.379 63.100 -0.362 0.000 0.779 121 P CB 0.311 31.930 31.700 -0.134 0.000 0.780 122 A N -1.632 121.136 122.820 -0.088 0.000 2.167 122 A HA -0.046 4.276 4.320 0.004 0.000 0.214 122 A C 1.462 178.904 177.584 -0.235 0.000 1.151 122 A CA 0.611 52.560 52.037 -0.146 0.000 0.735 122 A CB -1.116 17.801 19.000 -0.139 0.000 0.802 122 A HN 0.128 nan 8.150 nan 0.000 0.467 123 Y N -0.137 120.148 120.300 -0.025 0.000 2.458 123 Y HA 0.158 4.710 4.550 0.003 0.000 0.256 123 Y C 0.921 176.914 175.900 0.155 0.000 1.159 123 Y CA 0.222 58.383 58.100 0.102 0.000 1.261 123 Y CB 0.233 38.789 38.460 0.159 0.000 1.119 123 Y HN 0.623 nan 8.280 nan 0.000 0.524 124 H N -3.838 115.317 119.070 0.141 0.000 2.990 124 H HA 0.348 4.906 4.556 0.004 0.000 0.343 124 H C -1.173 174.175 175.328 0.034 0.000 1.270 124 H CA -1.514 54.573 56.048 0.064 0.000 1.118 124 H CB 0.811 30.601 29.762 0.046 0.000 1.861 124 H HN -0.184 nan 8.280 nan 0.000 0.544 125 c N 2.020 120.703 118.600 0.137 0.000 2.492 125 c HA 0.423 4.995 4.570 0.004 0.000 0.362 125 c C 1.604 175.760 174.090 0.110 0.000 1.207 125 c CA 0.560 56.922 56.329 0.056 0.000 1.626 125 c CB -1.304 41.237 42.510 0.053 0.000 2.239 125 c HN 0.811 nan 8.230 nan 0.000 0.547 126 A N 3.923 126.730 122.820 -0.022 0.000 2.085 126 A HA 0.261 4.583 4.320 0.004 0.000 0.208 126 A C 0.999 178.589 177.584 0.011 0.000 1.191 126 A CA 0.600 52.652 52.037 0.025 0.000 0.799 126 A CB 0.240 19.201 19.000 -0.066 0.000 0.877 126 A HN 0.704 nan 8.150 nan 0.000 0.473 127 R N -0.707 119.780 120.500 -0.021 0.000 2.744 127 R HA 0.507 4.849 4.340 0.004 0.000 0.279 127 R C -1.244 175.033 176.300 -0.038 0.000 0.977 127 R CA -0.696 55.390 56.100 -0.024 0.000 0.906 127 R CB 1.453 31.735 30.300 -0.030 0.000 1.197 127 R HN -0.008 nan 8.270 nan 0.000 0.463 128 V N 1.712 121.606 119.914 -0.034 0.000 2.521 128 V HA 0.281 4.403 4.120 0.004 0.000 0.286 128 V C 1.447 177.499 176.094 -0.071 0.000 1.034 128 V CA 1.429 63.702 62.300 -0.045 0.000 1.045 128 V CB 0.784 32.589 31.823 -0.030 0.000 0.974 128 V HN 1.077 nan 8.190 nan 0.000 0.480 129 G N 3.285 112.017 108.800 -0.112 0.000 2.213 129 G HA2 -0.241 3.722 3.960 0.004 0.000 0.236 129 G HA3 -0.241 3.722 3.960 0.004 0.000 0.236 129 G C 0.359 175.077 174.900 -0.302 0.000 0.991 129 G CA 0.321 45.318 45.100 -0.171 0.000 0.629 129 G HN 0.770 nan 8.290 nan 0.000 0.517 130 Q N 0.534 120.203 119.800 -0.219 0.000 2.421 130 Q HA 0.429 4.771 4.340 0.004 0.000 0.255 130 Q C -0.427 175.384 176.000 -0.314 0.000 1.013 130 Q CA -0.143 55.539 55.803 -0.201 0.000 0.895 130 Q CB 0.262 28.939 28.738 -0.102 0.000 1.271 130 Q HN 0.630 nan 8.270 nan 0.000 0.460 131 H N 0.877 119.928 119.070 -0.032 0.000 2.459 131 H HA 0.496 5.054 4.556 0.004 0.000 0.332 131 H C -0.670 174.633 175.328 -0.042 0.000 1.094 131 H CA -0.558 55.473 56.048 -0.029 0.000 1.224 131 H CB 1.655 31.399 29.762 -0.030 0.000 1.449 131 H HN 0.473 nan 8.280 nan 0.000 0.484 132 V N -0.197 119.763 119.914 0.077 0.000 3.007 132 V HA 0.500 4.622 4.120 0.004 0.000 0.311 132 V C -0.634 175.492 176.094 0.053 0.000 1.120 132 V CA -1.365 60.954 62.300 0.032 0.000 0.980 132 V CB 2.148 33.990 31.823 0.033 0.000 1.033 132 V HN 0.630 nan 8.190 nan 0.000 0.429 133 K N 2.014 122.426 120.400 0.021 0.000 2.322 133 K HA 0.251 4.573 4.320 0.004 0.000 0.283 133 K C 0.148 176.870 176.600 0.203 0.000 1.042 133 K CA 0.091 56.397 56.287 0.032 0.000 0.958 133 K CB 0.842 33.279 32.500 -0.106 0.000 0.984 133 K HN 0.953 nan 8.250 nan 0.000 0.473 134 D N 2.259 122.779 120.400 0.202 0.000 2.338 134 D HA -0.097 4.545 4.640 0.004 0.000 0.239 134 D C -0.273 176.303 176.300 0.460 0.000 1.095 134 D CA 0.092 54.264 54.000 0.287 0.000 0.888 134 D CB -0.286 40.634 40.800 0.200 0.000 0.899 134 D HN 0.660 nan 8.370 nan 0.000 0.525 135 H N -1.360 117.774 119.070 0.106 0.000 3.047 135 H HA -0.179 4.379 4.556 0.004 0.000 0.263 135 H C 0.664 176.158 175.328 0.277 0.000 1.168 135 H CA 0.636 56.772 56.048 0.146 0.000 1.152 135 H CB -1.875 27.876 29.762 -0.018 0.000 1.278 135 H HN 0.461 nan 8.280 nan 0.000 0.339 136 A N -0.516 122.436 122.820 0.220 0.000 2.592 136 A HA 0.617 4.939 4.320 0.004 0.000 0.290 136 A C 1.602 179.186 177.584 -0.000 0.000 0.998 136 A CA 0.628 52.677 52.037 0.020 0.000 0.983 136 A CB 0.044 18.950 19.000 -0.156 0.000 1.240 136 A HN 1.274 nan 8.150 nan 0.000 0.535 137 G N -0.994 107.824 108.800 0.030 0.000 2.203 137 G HA2 0.346 4.308 3.960 0.004 0.000 0.231 137 G HA3 0.346 4.308 3.960 0.004 0.000 0.231 137 G C 0.079 174.984 174.900 0.008 0.000 1.058 137 G CA 0.289 45.394 45.100 0.007 0.000 0.781 137 G HN 2.042 nan 8.290 nan 0.000 0.496 138 A N -0.556 122.278 122.820 0.023 0.000 2.612 138 A HA 0.804 5.126 4.320 0.004 0.000 0.293 138 A C -0.880 176.726 177.584 0.036 0.000 1.075 138 A CA -0.752 51.300 52.037 0.025 0.000 0.680 138 A CB 1.327 20.345 19.000 0.030 0.000 1.279 138 A HN 0.718 nan 8.150 nan 0.000 0.411 139 I N 2.133 122.722 120.570 0.032 0.000 2.378 139 I HA 0.534 4.706 4.170 0.004 0.000 0.291 139 I C 0.015 176.179 176.117 0.079 0.000 0.992 139 I CA -0.472 60.855 61.300 0.046 0.000 1.154 139 I CB 0.975 38.984 38.000 0.015 0.000 1.315 139 I HN 0.657 nan 8.210 nan 0.000 0.448 140 V N 2.738 122.712 119.914 0.100 0.000 2.960 140 V HA 0.705 4.827 4.120 0.004 0.000 0.315 140 V C -0.028 176.122 176.094 0.093 0.000 1.087 140 V CA -0.543 61.814 62.300 0.095 0.000 0.982 140 V CB 1.861 33.727 31.823 0.072 0.000 1.039 140 V HN 0.697 nan 8.190 nan 0.000 0.437 141 T N 1.966 116.546 114.554 0.043 0.000 2.767 141 T HA 0.381 4.733 4.350 0.004 0.000 0.288 141 T C -0.060 174.594 174.700 -0.078 0.000 0.963 141 T CA -0.098 61.942 62.100 -0.100 0.000 1.019 141 T CB 0.631 69.430 68.868 -0.114 0.000 0.923 141 T HN 0.983 nan 8.240 nan 0.000 0.468 142 c N 4.256 122.789 118.600 -0.110 0.000 2.632 142 c HA 0.513 5.085 4.570 0.004 0.000 0.415 142 c C 1.602 175.660 174.090 -0.053 0.000 1.332 142 c CA -0.769 55.525 56.329 -0.059 0.000 1.874 142 c CB -0.988 41.489 42.510 -0.055 0.000 2.596 142 c HN 1.017 nan 8.230 nan 0.000 0.590 143 T N 0.231 114.770 114.554 -0.026 0.000 2.922 143 T HA 0.594 4.947 4.350 0.004 0.000 0.281 143 T C 1.101 175.794 174.700 -0.012 0.000 1.005 143 T CA -0.062 62.026 62.100 -0.020 0.000 0.982 143 T CB 1.247 70.109 68.868 -0.011 0.000 1.158 143 T HN 0.684 nan 8.240 nan 0.000 0.566 144 A N 0.236 123.050 122.820 -0.010 0.000 1.908 144 A HA -0.095 4.227 4.320 0.004 0.000 0.218 144 A C 2.144 179.728 177.584 -0.002 0.000 1.181 144 A CA 1.869 53.903 52.037 -0.006 0.000 0.627 144 A CB -1.183 17.813 19.000 -0.006 0.000 0.818 144 A HN 0.955 nan 8.150 nan 0.000 0.445 145 E N -0.221 119.978 120.200 -0.001 0.000 2.204 145 E HA -0.143 4.209 4.350 0.004 0.000 0.194 145 E C 0.978 177.580 176.600 0.004 0.000 0.989 145 E CA 0.964 57.364 56.400 0.000 0.000 0.824 145 E CB -0.153 29.547 29.700 -0.000 0.000 0.756 145 E HN 0.584 nan 8.360 nan 0.000 0.477 146 D N 0.550 120.954 120.400 0.007 0.000 2.317 146 D HA -0.050 4.592 4.640 0.004 0.000 0.211 146 D C 0.614 176.929 176.300 0.025 0.000 0.966 146 D CA 0.374 54.383 54.000 0.015 0.000 0.876 146 D CB 0.169 40.978 40.800 0.016 0.000 0.927 146 D HN 0.086 nan 8.370 nan 0.000 0.519 147 I N 2.067 122.651 120.570 0.024 0.000 2.742 147 I HA -0.116 4.056 4.170 0.004 0.000 0.287 147 I C 0.715 176.858 176.117 0.043 0.000 1.186 147 I CA -0.391 60.934 61.300 0.043 0.000 1.417 147 I CB -0.272 37.746 38.000 0.030 0.000 1.377 147 I HN -0.091 nan 8.210 nan 0.000 0.556 148 L N 9.103 130.371 121.223 0.075 0.000 2.395 148 L HA 0.157 4.499 4.340 0.004 0.000 0.268 148 L C 1.009 177.882 176.870 0.004 0.000 1.223 148 L CA -0.007 54.836 54.840 0.006 0.000 1.093 148 L CB -0.391 41.614 42.059 -0.089 0.000 1.349 148 L HN 0.792 nan 8.230 nan 0.000 0.427 149 T N -0.279 114.278 114.554 0.004 0.000 2.748 149 T HA 0.104 4.456 4.350 0.004 0.000 0.304 149 T C 1.292 175.987 174.700 -0.008 0.000 1.041 149 T CA -0.337 61.767 62.100 0.007 0.000 1.033 149 T CB 0.475 69.345 68.868 0.004 0.000 0.995 149 T HN 0.486 nan 8.240 nan 0.000 0.536 150 N N 0.823 119.523 118.700 -0.000 0.000 2.166 150 N HA -0.083 4.659 4.740 0.004 0.000 0.186 150 N C 1.792 177.298 175.510 -0.007 0.000 1.019 150 N CA 1.338 54.385 53.050 -0.004 0.000 0.856 150 N CB -0.490 38.000 38.487 0.004 0.000 0.993 150 N HN 0.726 nan 8.380 nan 0.000 0.426 151 E N 0.785 120.982 120.200 -0.006 0.000 2.047 151 E HA -0.057 4.296 4.350 0.004 0.000 0.191 151 E C 1.805 178.396 176.600 -0.014 0.000 0.987 151 E CA 1.055 57.450 56.400 -0.009 0.000 0.799 151 E CB -0.042 29.651 29.700 -0.012 0.000 0.752 151 E HN 0.334 nan 8.360 nan 0.000 0.449 152 K N 0.277 120.665 120.400 -0.020 0.000 2.097 152 K HA -0.063 4.259 4.320 0.004 0.000 0.205 152 K C 2.261 178.843 176.600 -0.030 0.000 1.050 152 K CA 0.868 57.139 56.287 -0.026 0.000 0.938 152 K CB -0.055 32.429 32.500 -0.027 0.000 0.718 152 K HN -0.023 nan 8.250 nan 0.000 0.442 153 R N 1.145 121.622 120.500 -0.038 0.000 2.092 153 R HA -0.141 4.201 4.340 0.004 0.000 0.231 153 R C 1.221 177.508 176.300 -0.022 0.000 1.119 153 R CA 1.722 57.792 56.100 -0.050 0.000 0.970 153 R CB 0.034 30.291 30.300 -0.071 0.000 0.864 153 R HN 0.090 nan 8.270 nan 0.000 0.440 154 D N 0.470 120.868 120.400 -0.002 0.000 2.117 154 D HA -0.134 4.508 4.640 0.004 0.000 0.197 154 D C 1.870 178.220 176.300 0.083 0.000 0.987 154 D CA 1.223 55.239 54.000 0.028 0.000 0.829 154 D CB -0.100 40.724 40.800 0.040 0.000 0.961 154 D HN 0.291 nan 8.370 nan 0.000 0.460 155 I N 0.146 120.758 120.570 0.070 0.000 2.179 155 I HA -0.229 3.943 4.170 0.004 0.000 0.242 155 I C 2.267 178.428 176.117 0.072 0.000 1.088 155 I CA 0.476 61.831 61.300 0.092 0.000 1.357 155 I CB -0.123 37.864 38.000 -0.021 0.000 1.051 155 I HN 0.026 nan 8.210 nan 0.000 0.409 156 L N 0.462 121.695 121.223 0.017 0.000 1.976 156 L HA -0.160 4.183 4.340 0.004 0.000 0.209 156 L C 2.344 179.213 176.870 -0.002 0.000 1.071 156 L CA 1.929 56.769 54.840 0.000 0.000 0.746 156 L CB -0.462 41.583 42.059 -0.024 0.000 0.890 156 L HN -0.024 nan 8.230 nan 0.000 0.432 157 V N -0.698 119.207 119.914 -0.016 0.000 2.488 157 V HA -0.175 3.947 4.120 0.004 0.000 0.246 157 V C 2.317 178.372 176.094 -0.065 0.000 1.046 157 V CA 1.732 64.014 62.300 -0.031 0.000 1.053 157 V CB -0.595 31.209 31.823 -0.032 0.000 0.679 157 V HN 0.432 nan 8.190 nan 0.000 0.458 158 K N -1.398 118.938 120.400 -0.107 0.000 2.356 158 K HA 0.127 4.449 4.320 0.004 0.000 0.195 158 K C 1.508 177.776 176.600 -0.554 0.000 1.037 158 K CA 0.689 56.794 56.287 -0.303 0.000 1.014 158 K CB 0.204 32.488 32.500 -0.360 0.000 0.815 158 K HN 0.593 nan 8.250 nan 0.000 0.507 159 H N -1.259 117.798 119.070 -0.022 0.000 2.067 159 H HA 0.069 4.627 4.556 0.004 0.000 0.220 159 H C 1.399 176.726 175.328 -0.001 0.000 0.883 159 H CA -0.306 55.730 56.048 -0.019 0.000 1.042 159 H CB -0.070 29.626 29.762 -0.111 0.000 1.305 159 H HN -0.136 nan 8.280 nan 0.000 0.430 160 L N 1.174 122.460 121.223 0.105 0.000 1.970 160 L HA -0.132 4.210 4.340 0.004 0.000 0.212 160 L C 1.749 178.650 176.870 0.053 0.000 1.071 160 L CA 1.602 56.480 54.840 0.062 0.000 0.751 160 L CB -0.648 41.429 42.059 0.030 0.000 0.889 160 L HN 0.278 nan 8.230 nan 0.000 0.432 161 I N -0.048 120.543 120.570 0.034 0.000 2.127 161 I HA -0.195 3.977 4.170 0.004 0.000 0.241 161 I C 0.022 176.160 176.117 0.036 0.000 1.075 161 I CA 1.639 62.958 61.300 0.032 0.000 1.334 161 I CB -2.740 35.270 38.000 0.016 0.000 1.040 161 I HN 0.233 nan 8.210 nan 0.000 0.405 162 P HA -0.170 nan 4.420 nan 0.000 0.216 162 P C 1.824 179.150 177.300 0.042 0.000 1.150 162 P CA 1.457 64.569 63.100 0.020 0.000 0.837 162 P CB -0.058 31.636 31.700 -0.010 0.000 0.786 163 Q N -0.883 118.956 119.800 0.066 0.000 2.050 163 Q HA -0.136 4.207 4.340 0.004 0.000 0.202 163 Q C 2.244 178.278 176.000 0.057 0.000 0.980 163 Q CA 1.698 57.548 55.803 0.078 0.000 0.840 163 Q CB -0.701 28.109 28.738 0.120 0.000 0.898 163 Q HN 0.168 nan 8.270 nan 0.000 0.424 164 A N 0.203 123.061 122.820 0.062 0.000 1.902 164 A HA -0.132 4.190 4.320 0.004 0.000 0.217 164 A C 2.307 179.954 177.584 0.105 0.000 1.181 164 A CA 1.277 53.354 52.037 0.067 0.000 0.623 164 A CB -0.652 18.400 19.000 0.088 0.000 0.818 164 A HN 0.214 nan 8.150 nan 0.000 0.443 165 V N -0.013 119.961 119.914 0.099 0.000 2.295 165 V HA -0.316 3.806 4.120 0.004 0.000 0.246 165 V C 2.737 178.873 176.094 0.071 0.000 1.049 165 V CA 2.337 64.699 62.300 0.104 0.000 1.024 165 V CB -0.801 31.056 31.823 0.057 0.000 0.648 165 V HN 0.797 nan 8.190 nan 0.000 0.447 166 Q N -0.351 119.469 119.800 0.034 0.000 2.124 166 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 166 Q C 2.222 178.204 176.000 -0.031 0.000 0.977 166 Q CA 1.684 57.489 55.803 0.003 0.000 0.850 166 Q CB -0.193 28.547 28.738 0.004 0.000 0.901 166 Q HN 0.616 nan 8.270 nan 0.000 0.429 167 L N -0.452 120.748 121.223 -0.039 0.000 2.127 167 L HA -0.231 4.111 4.340 0.004 0.000 0.211 167 L C 2.034 178.791 176.870 -0.187 0.000 1.089 167 L CA 1.568 56.349 54.840 -0.099 0.000 0.757 167 L CB -0.343 41.689 42.059 -0.044 0.000 0.899 167 L HN 0.397 nan 8.230 nan 0.000 0.434 168 H N -1.345 117.722 119.070 -0.006 0.000 2.355 168 H HA -0.102 4.456 4.556 0.004 0.000 0.303 168 H C 2.420 177.620 175.328 -0.213 0.000 1.061 168 H CA 1.676 57.668 56.048 -0.094 0.000 1.368 168 H CB 0.002 29.690 29.762 -0.123 0.000 1.412 168 H HN 0.333 nan 8.280 nan 0.000 0.523 169 T N -0.348 114.190 114.554 -0.026 0.000 2.929 169 T HA -0.172 4.180 4.350 0.004 0.000 0.271 169 T C 1.607 176.251 174.700 -0.092 0.000 1.085 169 T CA 1.379 63.438 62.100 -0.068 0.000 1.125 169 T CB -0.158 68.691 68.868 -0.031 0.000 0.874 169 T HN 0.680 nan 8.240 nan 0.000 0.494 170 E N 0.821 120.952 120.200 -0.116 0.000 2.435 170 E HA 0.025 4.377 4.350 0.004 0.000 0.195 170 E C 2.143 178.630 176.600 -0.188 0.000 1.029 170 E CA 0.068 56.392 56.400 -0.128 0.000 0.865 170 E CB -0.065 29.566 29.700 -0.114 0.000 0.833 170 E HN 0.463 nan 8.360 nan 0.000 0.510 171 R N 0.159 120.499 120.500 -0.266 0.000 2.316 171 R HA 0.346 4.688 4.340 0.004 0.000 0.201 171 R C 0.208 176.328 176.300 -0.300 0.000 0.888 171 R CA -0.033 55.861 56.100 -0.345 0.000 1.041 171 R CB 0.693 30.637 30.300 -0.594 0.000 1.115 171 R HN 0.075 nan 8.270 nan 0.000 0.559 172 L N 1.688 122.756 121.223 -0.258 0.000 2.325 172 L HA 0.430 4.772 4.340 0.004 0.000 0.281 172 L C -0.460 176.348 176.870 -0.103 0.000 1.004 172 L CA -0.637 54.057 54.840 -0.243 0.000 0.823 172 L CB 1.887 43.650 42.059 -0.494 0.000 1.236 172 L HN -0.161 nan 8.230 nan 0.000 0.415 173 K N 2.070 122.471 120.400 0.002 0.000 2.123 173 K HA 0.768 5.091 4.320 0.004 0.000 0.248 173 K C -1.172 175.687 176.600 0.431 0.000 0.969 173 K CA -0.724 55.659 56.287 0.160 0.000 0.882 173 K CB 2.974 35.556 32.500 0.137 0.000 1.080 173 K HN 0.265 nan 8.250 nan 0.000 0.441 174 V N 1.309 121.508 119.914 0.475 0.000 3.049 174 V HA 0.155 4.277 4.120 0.004 0.000 0.309 174 V C -1.524 174.660 176.094 0.150 0.000 1.148 174 V CA -0.727 61.864 62.300 0.485 0.000 0.990 174 V CB 2.337 34.369 31.823 0.349 0.000 1.039 174 V HN 0.718 nan 8.190 nan 0.000 0.430 175 Q N 3.959 123.610 119.800 -0.249 0.000 2.402 175 Q HA 0.306 4.649 4.340 0.004 0.000 0.238 175 Q C -0.340 175.511 176.000 -0.247 0.000 1.126 175 Q CA -0.065 55.449 55.803 -0.482 0.000 0.904 175 Q CB 0.629 28.892 28.738 -0.792 0.000 1.357 175 Q HN 0.633 nan 8.270 nan 0.000 0.491 176 Q N 0.936 120.650 119.800 -0.142 0.000 2.310 176 Q HA -0.030 4.312 4.340 0.004 0.000 0.315 176 Q C -0.250 175.661 176.000 -0.148 0.000 1.081 176 Q CA 0.098 55.845 55.803 -0.093 0.000 0.981 176 Q CB 0.490 29.207 28.738 -0.035 0.000 1.184 176 Q HN 0.367 nan 8.270 nan 0.000 0.389 177 V N 4.134 123.955 119.914 -0.154 0.000 2.521 177 V HA -0.045 4.077 4.120 0.004 0.000 0.286 177 V C 0.319 176.370 176.094 -0.072 0.000 1.034 177 V CA 0.052 62.221 62.300 -0.219 0.000 1.045 177 V CB 0.860 32.499 31.823 -0.307 0.000 0.974 177 V HN 0.651 nan 8.190 nan 0.000 0.480 178 Q N 3.062 122.810 119.800 -0.086 0.000 2.230 178 Q HA 0.648 4.990 4.340 0.004 0.000 0.253 178 Q C 0.622 176.638 176.000 0.027 0.000 0.919 178 Q CA 0.562 56.350 55.803 -0.025 0.000 0.908 178 Q CB 1.662 30.370 28.738 -0.049 0.000 1.245 178 Q HN 1.116 nan 8.270 nan 0.000 0.437 179 G N 1.789 110.622 108.800 0.054 0.000 2.632 179 G HA2 -0.258 3.705 3.960 0.004 0.000 0.224 179 G HA3 -0.258 3.705 3.960 0.004 0.000 0.224 179 G C -0.851 174.137 174.900 0.146 0.000 1.341 179 G CA -0.159 44.989 45.100 0.079 0.000 0.880 179 G HN 0.607 nan 8.290 nan 0.000 0.566 180 K N 0.030 120.517 120.400 0.145 0.000 2.259 180 K HA 0.672 4.994 4.320 0.004 0.000 0.252 180 K C -0.281 176.480 176.600 0.270 0.000 0.936 180 K CA -0.915 55.461 56.287 0.148 0.000 0.810 180 K CB 1.110 33.636 32.500 0.043 0.000 1.143 180 K HN 0.930 nan 8.250 nan 0.000 0.427 181 W N 2.525 123.911 121.300 0.143 0.000 3.022 181 W HA 0.493 5.155 4.660 0.003 0.000 0.335 181 W C -1.401 175.229 176.519 0.186 0.000 1.133 181 W CA -0.994 56.452 57.345 0.169 0.000 1.219 181 W CB 0.440 30.055 29.460 0.257 0.000 1.409 181 W HN 0.393 nan 8.180 nan 0.000 0.507 182 K N 1.490 122.088 120.400 0.331 0.000 2.098 182 K HA 0.500 4.823 4.320 0.004 0.000 0.258 182 K C -0.534 176.248 176.600 0.302 0.000 0.973 182 K CA -1.007 55.395 56.287 0.191 0.000 0.898 182 K CB 2.462 35.044 32.500 0.135 0.000 1.057 182 K HN 0.247 nan 8.250 nan 0.000 0.447 183 V N 2.681 122.728 119.914 0.221 0.000 2.368 183 V HA 0.072 4.194 4.120 0.004 0.000 0.266 183 V C 0.890 177.080 176.094 0.160 0.000 1.045 183 V CA 0.008 62.455 62.300 0.245 0.000 0.899 183 V CB 0.598 32.597 31.823 0.294 0.000 1.006 183 V HN 1.096 nan 8.190 nan 0.000 0.470 184 T N -1.173 113.458 114.554 0.129 0.000 2.969 184 T HA 0.106 4.458 4.350 0.004 0.000 0.258 184 T C 0.646 175.377 174.700 0.050 0.000 0.962 184 T CA -0.055 62.094 62.100 0.082 0.000 0.903 184 T CB 0.110 69.027 68.868 0.082 0.000 1.177 184 T HN 0.463 nan 8.240 nan 0.000 0.511 185 D N 1.385 121.810 120.400 0.041 0.000 2.325 185 D HA 0.237 4.879 4.640 0.004 0.000 0.225 185 D C 0.318 176.622 176.300 0.007 0.000 1.096 185 D CA 0.131 54.142 54.000 0.020 0.000 0.844 185 D CB 0.027 40.832 40.800 0.009 0.000 0.925 185 D HN 0.272 nan 8.370 nan 0.000 0.513 186 M N 1.730 121.327 119.600 -0.005 0.000 3.596 186 M HA 0.168 4.650 4.480 0.004 0.000 0.219 186 M C -0.167 176.134 176.300 0.002 0.000 1.471 186 M CA -0.157 55.122 55.300 -0.035 0.000 1.644 186 M CB -1.045 31.480 32.600 -0.124 0.000 1.083 186 M HN -0.132 nan 8.290 nan 0.000 0.579 187 V N -2.389 117.537 119.914 0.021 0.000 3.167 187 V HA 1.071 5.193 4.120 0.004 0.000 0.310 187 V C 0.449 176.565 176.094 0.038 0.000 1.207 187 V CA -0.229 62.089 62.300 0.029 0.000 1.059 187 V CB 1.075 32.911 31.823 0.022 0.000 1.079 187 V HN 0.744 nan 8.190 nan 0.000 0.446 188 G N 0.545 109.365 108.800 0.033 0.000 2.601 188 G HA2 -0.158 3.804 3.960 0.004 0.000 0.252 188 G HA3 -0.158 3.804 3.960 0.004 0.000 0.252 188 G C -0.552 174.376 174.900 0.046 0.000 1.294 188 G CA 0.197 45.316 45.100 0.031 0.000 0.912 188 G HN 1.193 nan 8.290 nan 0.000 0.574 189 D N 0.819 121.243 120.400 0.040 0.000 2.455 189 D HA 0.326 4.968 4.640 0.004 0.000 0.241 189 D C 1.894 178.253 176.300 0.097 0.000 1.138 189 D CA 1.097 55.127 54.000 0.049 0.000 0.877 189 D CB 0.808 41.622 40.800 0.023 0.000 1.187 189 D HN 0.678 nan 8.370 nan 0.000 0.451 190 I N -0.005 120.653 120.570 0.147 0.000 4.713 190 I HA -0.518 3.654 4.170 0.004 0.000 0.044 190 I C 2.215 178.589 176.117 0.429 0.000 0.627 190 I CA 1.431 62.915 61.300 0.308 0.000 0.714 190 I CB -1.241 36.916 38.000 0.261 0.000 0.668 190 I HN 0.484 nan 8.210 nan 0.000 0.156 191 c N 1.575 120.334 118.600 0.264 0.000 2.410 191 c HA -0.038 4.535 4.570 0.004 0.000 0.281 191 c C 2.490 176.690 174.090 0.183 0.000 1.318 191 c CA 1.150 57.589 56.329 0.184 0.000 1.776 191 c CB -1.786 40.764 42.510 0.067 0.000 1.942 191 c HN 0.836 nan 8.230 nan 0.000 0.508 192 G N -0.345 108.547 108.800 0.153 0.000 2.985 192 G HA2 -0.029 3.933 3.960 0.004 0.000 0.209 192 G HA3 -0.029 3.933 3.960 0.004 0.000 0.209 192 G C 0.942 175.907 174.900 0.108 0.000 1.165 192 G CA 0.331 45.492 45.100 0.102 0.000 0.776 192 G HN 0.487 nan 8.290 nan 0.000 0.541 193 D N -0.084 120.397 120.400 0.135 0.000 2.350 193 D HA 0.114 4.757 4.640 0.004 0.000 0.213 193 D C 0.087 176.313 176.300 -0.123 0.000 1.031 193 D CA -0.071 53.870 54.000 -0.098 0.000 0.861 193 D CB 0.241 40.839 40.800 -0.337 0.000 0.926 193 D HN 0.197 nan 8.370 nan 0.000 0.520 194 F N 1.212 121.201 119.950 0.066 0.000 2.371 194 F HA 0.213 4.742 4.527 0.003 0.000 0.329 194 F C 1.213 176.972 175.800 -0.069 0.000 1.107 194 F CA -0.814 57.254 58.000 0.114 0.000 1.137 194 F CB 0.878 39.909 39.000 0.050 0.000 1.214 194 F HN -0.461 nan 8.300 nan 0.000 0.536 195 K N 2.492 122.800 120.400 -0.154 0.000 2.262 195 K HA 0.385 4.707 4.320 0.004 0.000 0.288 195 K C -1.463 175.059 176.600 -0.131 0.000 1.090 195 K CA -0.139 55.880 56.287 -0.446 0.000 0.918 195 K CB 0.154 32.069 32.500 -0.976 0.000 1.139 195 K HN 0.462 nan 8.250 nan 0.000 0.462 196 V N 7.214 127.063 119.914 -0.108 0.000 2.328 196 V HA 0.226 4.348 4.120 0.004 0.000 0.278 196 V C -2.051 173.980 176.094 -0.106 0.000 1.021 196 V CA -2.074 60.192 62.300 -0.058 0.000 0.838 196 V CB 0.898 32.646 31.823 -0.125 0.000 0.999 196 V HN 0.797 nan 8.190 nan 0.000 0.447 197 P HA 0.009 nan 4.420 nan 0.000 0.264 197 P C 0.722 177.867 177.300 -0.259 0.000 1.183 197 P CA -0.004 62.886 63.100 -0.349 0.000 0.763 197 P CB 0.529 31.820 31.700 -0.682 0.000 0.807 198 Q N 3.412 123.122 119.800 -0.150 0.000 2.181 198 Q HA -0.215 4.127 4.340 0.004 0.000 0.205 198 Q C 1.751 177.703 176.000 -0.081 0.000 0.980 198 Q CA 2.241 57.994 55.803 -0.083 0.000 0.862 198 Q CB -1.284 27.420 28.738 -0.057 0.000 0.905 198 Q HN 0.411 nan 8.270 nan 0.000 0.429 199 A N 0.577 123.319 122.820 -0.130 0.000 1.972 199 A HA -0.218 4.104 4.320 0.004 0.000 0.219 199 A C 1.611 179.165 177.584 -0.052 0.000 1.169 199 A CA 1.563 53.538 52.037 -0.102 0.000 0.635 199 A CB -0.826 18.099 19.000 -0.124 0.000 0.810 199 A HN 0.563 nan 8.150 nan 0.000 0.446 200 H N -0.184 118.781 119.070 -0.174 0.000 2.423 200 H HA 0.021 4.579 4.556 0.003 0.000 0.297 200 H C 1.916 177.214 175.328 -0.051 0.000 1.075 200 H CA 1.361 57.305 56.048 -0.173 0.000 1.342 200 H CB -0.325 29.503 29.762 0.110 0.000 1.395 200 H HN 0.554 nan 8.280 nan 0.000 0.530 201 I N -0.015 120.617 120.570 0.102 0.000 2.270 201 I HA -0.155 4.017 4.170 0.004 0.000 0.239 201 I C 2.511 178.649 176.117 0.034 0.000 1.080 201 I CA 1.551 62.893 61.300 0.071 0.000 1.383 201 I CB -0.457 37.572 38.000 0.048 0.000 1.097 201 I HN 0.266 nan 8.210 nan 0.000 0.420 202 T N -1.855 112.703 114.554 0.006 0.000 2.867 202 T HA -0.133 4.219 4.350 0.004 0.000 0.268 202 T C 1.661 176.352 174.700 -0.016 0.000 1.057 202 T CA 1.492 63.590 62.100 -0.003 0.000 1.136 202 T CB 0.001 68.861 68.868 -0.014 0.000 0.874 202 T HN 0.200 nan 8.240 nan 0.000 0.466 203 E N 0.830 121.004 120.200 -0.043 0.000 2.288 203 E HA 0.455 4.807 4.350 0.004 0.000 0.200 203 E C 1.054 177.595 176.600 -0.098 0.000 0.880 203 E CA 1.059 57.419 56.400 -0.067 0.000 0.971 203 E CB 0.671 30.316 29.700 -0.092 0.000 0.954 203 E HN 0.735 nan 8.360 nan 0.000 0.489 204 G N -0.843 107.854 108.800 -0.171 0.000 2.548 204 G HA2 -0.129 3.833 3.960 0.004 0.000 0.208 204 G HA3 -0.129 3.833 3.960 0.004 0.000 0.208 204 G C -0.788 173.789 174.900 -0.539 0.000 1.308 204 G CA -0.386 44.561 45.100 -0.254 0.000 0.924 204 G HN 0.083 nan 8.290 nan 0.000 0.540 205 F N 1.165 120.764 119.950 -0.585 0.000 2.546 205 F HA 0.745 5.274 4.527 0.003 0.000 0.320 205 F C 0.844 176.418 175.800 -0.375 0.000 1.076 205 F CA 0.106 57.766 58.000 -0.566 0.000 0.928 205 F CB 2.609 41.085 39.000 -0.874 0.000 1.189 205 F HN 0.838 nan 8.300 nan 0.000 0.465 206 S N 1.432 117.125 115.700 -0.012 0.000 2.542 206 S HA 0.435 4.908 4.470 0.004 0.000 0.293 206 S C -0.472 174.179 174.600 0.085 0.000 1.089 206 S CA -0.886 57.337 58.200 0.038 0.000 0.961 206 S CB 1.585 64.788 63.200 0.006 0.000 1.062 206 S HN 0.736 nan 8.310 nan 0.000 0.483 207 N N -0.002 118.762 118.700 0.107 0.000 2.735 207 N HA -0.129 4.613 4.740 0.004 0.000 0.248 207 N C -0.919 174.671 175.510 0.135 0.000 1.083 207 N CA 1.403 54.513 53.050 0.101 0.000 0.703 207 N CB -1.673 36.853 38.487 0.064 0.000 1.005 207 N HN 0.813 nan 8.380 nan 0.000 0.550 208 T N -0.399 114.287 114.554 0.219 0.000 2.886 208 T HA 0.315 4.667 4.350 0.004 0.000 0.292 208 T C 0.530 175.505 174.700 0.458 0.000 1.012 208 T CA -0.687 61.569 62.100 0.259 0.000 0.982 208 T CB 2.137 71.090 68.868 0.142 0.000 1.018 208 T HN -0.085 nan 8.240 nan 0.000 0.451 209 D N 0.669 121.276 120.400 0.346 0.000 2.388 209 D HA 0.215 4.857 4.640 0.004 0.000 0.208 209 D C -0.147 176.456 176.300 0.506 0.000 1.035 209 D CA 0.493 54.697 54.000 0.339 0.000 0.875 209 D CB 0.821 41.747 40.800 0.210 0.000 0.984 209 D HN 0.386 nan 8.370 nan 0.000 0.508 210 F N 0.731 120.825 119.950 0.239 0.000 2.650 210 F HA 0.324 4.853 4.527 0.003 0.000 0.310 210 F C -1.804 173.989 175.800 -0.012 0.000 1.112 210 F CA -0.861 57.215 58.000 0.126 0.000 0.986 210 F CB 1.599 40.627 39.000 0.047 0.000 1.285 210 F HN -0.414 nan 8.300 nan 0.000 0.440 211 V N 5.765 125.321 119.914 -0.596 0.000 2.540 211 V HA 0.573 4.695 4.120 0.004 0.000 0.302 211 V C -0.750 174.947 176.094 -0.663 0.000 1.035 211 V CA -0.618 61.288 62.300 -0.656 0.000 0.873 211 V CB 1.756 33.032 31.823 -0.912 0.000 0.992 211 V HN 0.742 nan 8.190 nan 0.000 0.428 212 M N 5.488 124.841 119.600 -0.412 0.000 2.134 212 M HA 0.560 5.042 4.480 0.004 0.000 0.310 212 M C -1.627 174.487 176.300 -0.310 0.000 0.966 212 M CA -0.314 54.862 55.300 -0.207 0.000 0.922 212 M CB 1.179 33.802 32.600 0.038 0.000 1.537 212 M HN 0.528 nan 8.290 nan 0.000 0.424 213 Y N 3.961 124.184 120.300 -0.128 0.000 2.326 213 Y HA 0.603 5.155 4.550 0.003 0.000 0.337 213 Y C -0.261 175.634 175.900 -0.009 0.000 1.023 213 Y CA -0.532 57.524 58.100 -0.073 0.000 1.143 213 Y CB 1.035 39.389 38.460 -0.178 0.000 1.183 213 Y HN 0.405 nan 8.280 nan 0.000 0.485 214 V N 3.397 123.447 119.914 0.226 0.000 2.513 214 V HA 0.886 5.009 4.120 0.004 0.000 0.299 214 V C -0.094 176.147 176.094 0.246 0.000 1.035 214 V CA -0.775 61.638 62.300 0.190 0.000 0.889 214 V CB 1.258 33.126 31.823 0.075 0.000 0.988 214 V HN 0.877 nan 8.190 nan 0.000 0.440 215 A N 2.885 125.800 122.820 0.158 0.000 2.527 215 A HA 0.904 5.226 4.320 0.004 0.000 0.293 215 A C -0.489 176.995 177.584 -0.167 0.000 1.117 215 A CA -0.627 51.372 52.037 -0.063 0.000 0.723 215 A CB 2.238 20.980 19.000 -0.431 0.000 1.313 215 A HN 0.810 nan 8.150 nan 0.000 0.411 216 S N 0.229 115.817 115.700 -0.187 0.000 2.461 216 S HA 0.565 5.037 4.470 0.004 0.000 0.216 216 S C -1.031 173.504 174.600 -0.108 0.000 1.201 216 S CA 0.022 58.139 58.200 -0.139 0.000 1.171 216 S CB -0.057 63.089 63.200 -0.091 0.000 1.169 216 S HN 1.986 nan 8.310 nan 0.000 0.456 217 V N 2.031 121.860 119.914 -0.140 0.000 3.078 217 V HA 0.809 4.931 4.120 0.004 0.000 0.311 217 V C -3.027 173.077 176.094 0.016 0.000 1.138 217 V CA -2.798 59.471 62.300 -0.053 0.000 1.007 217 V CB 1.151 32.923 31.823 -0.086 0.000 1.045 217 V HN 0.475 nan 8.190 nan 0.000 0.432 218 P HA 0.405 nan 4.420 nan 0.000 0.269 218 P C -0.357 177.025 177.300 0.138 0.000 1.215 218 P CA 0.552 63.699 63.100 0.078 0.000 0.780 218 P CB 0.865 32.603 31.700 0.064 0.000 0.898 219 S N -0.016 115.769 115.700 0.141 0.000 2.880 219 S HA 0.305 4.777 4.470 0.004 0.000 0.308 219 S C -1.055 173.618 174.600 0.121 0.000 1.195 219 S CA -0.742 57.572 58.200 0.190 0.000 0.866 219 S CB 0.563 63.951 63.200 0.313 0.000 1.254 219 S HN 0.343 nan 8.310 nan 0.000 0.571 220 E N 1.486 121.753 120.200 0.111 0.000 2.408 220 E HA 0.145 4.497 4.350 0.004 0.000 0.259 220 E C -0.446 176.195 176.600 0.068 0.000 1.110 220 E CA -0.315 56.129 56.400 0.073 0.000 0.929 220 E CB 0.273 30.008 29.700 0.058 0.000 0.971 220 E HN 0.384 nan 8.360 nan 0.000 0.438 221 E N 0.455 120.684 120.200 0.048 0.000 2.415 221 E HA 0.026 4.378 4.350 0.004 0.000 0.263 221 E C 0.920 177.544 176.600 0.040 0.000 0.995 221 E CA 0.852 57.275 56.400 0.039 0.000 0.915 221 E CB 0.829 30.546 29.700 0.029 0.000 0.951 221 E HN 0.862 nan 8.360 nan 0.000 0.449 222 G N 1.943 110.764 108.800 0.035 0.000 2.253 222 G HA2 -0.304 3.658 3.960 0.004 0.000 0.251 222 G HA3 -0.304 3.658 3.960 0.004 0.000 0.251 222 G C 0.360 175.283 174.900 0.039 0.000 0.998 222 G CA 0.133 45.251 45.100 0.030 0.000 0.621 222 G HN 0.420 nan 8.290 nan 0.000 0.524 223 V N 2.966 122.919 119.914 0.064 0.000 2.397 223 V HA 0.306 4.428 4.120 0.004 0.000 0.262 223 V C 1.885 178.028 176.094 0.082 0.000 1.047 223 V CA 0.436 62.794 62.300 0.095 0.000 1.003 223 V CB 0.912 32.832 31.823 0.162 0.000 1.037 223 V HN 0.363 nan 8.190 nan 0.000 0.480 224 L N 3.954 125.208 121.223 0.052 0.000 2.240 224 L HA 0.369 4.711 4.340 0.004 0.000 0.211 224 L C 0.968 177.855 176.870 0.028 0.000 1.106 224 L CA 1.054 55.910 54.840 0.027 0.000 0.793 224 L CB -0.111 41.949 42.059 0.002 0.000 0.927 224 L HN 0.782 nan 8.230 nan 0.000 0.446 225 A N -0.538 122.322 122.820 0.068 0.000 2.569 225 A HA 0.512 4.835 4.320 0.004 0.000 0.292 225 A C -2.247 175.460 177.584 0.205 0.000 1.032 225 A CA -0.642 51.423 52.037 0.047 0.000 0.669 225 A CB 0.630 19.643 19.000 0.022 0.000 1.290 225 A HN 0.223 nan 8.150 nan 0.000 0.422 226 W N 0.096 121.471 121.300 0.125 0.000 3.256 226 W HA 0.825 5.488 4.660 0.004 0.000 0.324 226 W C -0.668 175.960 176.519 0.183 0.000 1.196 226 W CA -0.575 56.860 57.345 0.150 0.000 1.206 226 W CB 1.387 30.922 29.460 0.126 0.000 1.385 226 W HN 1.716 nan 8.180 nan 0.000 0.522 227 A N 1.594 124.774 122.820 0.599 0.000 2.594 227 A HA 0.880 5.203 4.320 0.004 0.000 0.291 227 A C -1.342 176.512 177.584 0.450 0.000 1.105 227 A CA -0.622 51.696 52.037 0.467 0.000 0.694 227 A CB 2.037 21.218 19.000 0.302 0.000 1.291 227 A HN 0.773 nan 8.150 nan 0.000 0.410 228 T N -0.606 114.169 114.554 0.369 0.000 2.786 228 T HA 0.587 4.939 4.350 0.004 0.000 0.316 228 T C -1.154 173.696 174.700 0.249 0.000 1.503 228 T CA -0.058 62.215 62.100 0.290 0.000 1.019 228 T CB 1.424 70.439 68.868 0.246 0.000 1.415 228 T HN 0.855 nan 8.240 nan 0.000 0.496 229 T N 2.222 116.926 114.554 0.249 0.000 2.771 229 T HA 0.323 4.675 4.350 0.004 0.000 0.291 229 T C 0.883 175.666 174.700 0.139 0.000 0.954 229 T CA -0.472 61.769 62.100 0.234 0.000 1.045 229 T CB 0.514 69.596 68.868 0.357 0.000 0.917 229 T HN 0.735 nan 8.240 nan 0.000 0.484 230 c N 2.313 120.953 118.600 0.066 0.000 2.865 230 c HA 0.314 4.886 4.570 0.004 0.000 0.280 230 c C 0.897 174.986 174.090 -0.003 0.000 1.255 230 c CA -0.040 56.304 56.329 0.025 0.000 1.705 230 c CB -0.588 41.912 42.510 -0.015 0.000 2.080 230 c HN 0.852 nan 8.230 nan 0.000 0.591 231 Q N 0.325 120.103 119.800 -0.036 0.000 2.391 231 Q HA 0.423 4.765 4.340 0.004 0.000 0.279 231 Q C -1.248 174.654 176.000 -0.164 0.000 1.028 231 Q CA -0.038 55.712 55.803 -0.088 0.000 0.836 231 Q CB 1.959 30.634 28.738 -0.106 0.000 1.414 231 Q HN 0.394 nan 8.270 nan 0.000 0.397 232 T N -0.703 113.760 114.554 -0.152 0.000 2.907 232 T HA 0.651 5.003 4.350 0.004 0.000 0.292 232 T C -0.329 174.226 174.700 -0.242 0.000 1.043 232 T CA -0.534 61.464 62.100 -0.169 0.000 1.003 232 T CB 0.672 69.569 68.868 0.047 0.000 1.084 232 T HN 0.306 nan 8.240 nan 0.000 0.483 233 F N 1.378 121.238 119.950 -0.150 0.000 2.426 233 F HA 0.299 4.828 4.527 0.003 0.000 0.309 233 F C 2.457 178.200 175.800 -0.095 0.000 1.246 233 F CA -0.051 57.830 58.000 -0.197 0.000 1.229 233 F CB 0.435 39.250 39.000 -0.308 0.000 1.255 233 F HN 0.832 nan 8.300 nan 0.000 0.558 234 S N -0.656 115.128 115.700 0.140 0.000 2.442 234 S HA -0.217 4.255 4.470 0.004 0.000 0.236 234 S C 1.067 175.706 174.600 0.066 0.000 1.007 234 S CA 1.317 59.561 58.200 0.073 0.000 0.965 234 S CB -0.859 62.367 63.200 0.044 0.000 0.773 234 S HN 0.736 nan 8.310 nan 0.000 0.504 235 D N 0.085 120.515 120.400 0.049 0.000 2.349 235 D HA 0.319 4.961 4.640 0.004 0.000 0.224 235 D C 1.448 177.887 176.300 0.231 0.000 1.029 235 D CA 0.592 54.623 54.000 0.051 0.000 0.879 235 D CB -0.605 40.100 40.800 -0.158 0.000 0.906 235 D HN 0.571 nan 8.370 nan 0.000 0.528 236 G N -0.428 108.514 108.800 0.238 0.000 2.195 236 G HA2 -0.268 3.694 3.960 0.004 0.000 0.246 236 G HA3 -0.268 3.694 3.960 0.004 0.000 0.246 236 G C -0.122 174.941 174.900 0.271 0.000 0.984 236 G CA -0.102 45.176 45.100 0.296 0.000 0.633 236 G HN 0.511 nan 8.290 nan 0.000 0.525 237 H N 1.820 120.851 119.070 -0.066 0.000 2.732 237 H HA 0.442 5.000 4.556 0.003 0.000 0.351 237 H C -2.084 173.050 175.328 -0.324 0.000 1.090 237 H CA -1.564 54.181 56.048 -0.506 0.000 1.431 237 H CB 0.278 29.889 29.762 -0.251 0.000 1.447 237 H HN 0.120 nan 8.280 nan 0.000 0.582 238 P HA -0.037 nan 4.420 nan 0.000 0.261 238 P C -0.318 176.994 177.300 0.020 0.000 1.173 238 P CA 0.652 63.685 63.100 -0.112 0.000 0.760 238 P CB 0.781 32.394 31.700 -0.146 0.000 0.783 239 A N 3.300 125.912 122.820 -0.346 0.000 1.988 239 A HA 0.268 4.590 4.320 0.004 0.000 0.198 239 A C 0.275 177.314 177.584 -0.908 0.000 1.507 239 A CA 0.719 52.168 52.037 -0.980 0.000 0.901 239 A CB 0.242 18.094 19.000 -1.913 0.000 1.007 239 A HN 0.378 nan 8.150 nan 0.000 0.502 240 V N 0.145 119.654 119.914 -0.675 0.000 2.588 240 V HA 0.693 4.815 4.120 0.004 0.000 0.304 240 V C 0.101 175.944 176.094 -0.418 0.000 1.042 240 V CA -0.077 61.848 62.300 -0.626 0.000 0.877 240 V CB 1.439 33.163 31.823 -0.163 0.000 0.996 240 V HN 0.562 nan 8.190 nan 0.000 0.425 241 G N 2.188 110.740 108.800 -0.414 0.000 2.519 241 G HA2 0.784 4.747 3.960 0.004 0.000 0.307 241 G HA3 0.784 4.747 3.960 0.004 0.000 0.307 241 G C -1.095 173.807 174.900 0.002 0.000 1.266 241 G CA -0.622 44.505 45.100 0.045 0.000 0.970 241 G HN 1.080 nan 8.290 nan 0.000 0.481 242 V N -0.778 119.129 119.914 -0.011 0.000 2.735 242 V HA 0.868 4.990 4.120 0.004 0.000 0.310 242 V C -0.588 175.487 176.094 -0.032 0.000 1.061 242 V CA -1.134 61.033 62.300 -0.223 0.000 0.913 242 V CB 1.633 33.016 31.823 -0.734 0.000 1.005 242 V HN 0.876 nan 8.190 nan 0.000 0.428 243 I N 3.059 123.602 120.570 -0.045 0.000 2.656 243 I HA 0.521 4.693 4.170 0.004 0.000 0.292 243 I C -1.187 174.820 176.117 -0.183 0.000 1.144 243 I CA -0.455 60.806 61.300 -0.064 0.000 1.038 243 I CB 1.900 39.910 38.000 0.016 0.000 1.244 243 I HN 1.013 nan 8.210 nan 0.000 0.420 244 N N 8.106 126.446 118.700 -0.600 0.000 2.342 244 N HA 0.521 5.264 4.740 0.004 0.000 0.293 244 N C -1.580 173.653 175.510 -0.462 0.000 1.026 244 N CA -0.538 52.090 53.050 -0.703 0.000 0.857 244 N CB 1.569 39.178 38.487 -1.463 0.000 1.256 244 N HN 0.542 nan 8.380 nan 0.000 0.484 245 I N 4.120 124.540 120.570 -0.251 0.000 2.495 245 I HA 0.294 4.466 4.170 0.004 0.000 0.277 245 I C -2.380 173.676 176.117 -0.101 0.000 1.045 245 I CA -2.064 59.154 61.300 -0.137 0.000 1.135 245 I CB 1.787 39.741 38.000 -0.077 0.000 1.241 245 I HN 0.304 nan 8.210 nan 0.000 0.469 246 P HA -0.050 nan 4.420 nan 0.000 0.262 246 P C 0.716 178.002 177.300 -0.024 0.000 1.182 246 P CA 0.278 63.360 63.100 -0.030 0.000 0.761 246 P CB 0.989 32.698 31.700 0.015 0.000 0.795 247 A N 4.647 127.456 122.820 -0.020 0.000 2.067 247 A HA -0.108 4.214 4.320 0.004 0.000 0.219 247 A C 2.076 179.654 177.584 -0.009 0.000 1.158 247 A CA 1.705 53.732 52.037 -0.017 0.000 0.661 247 A CB -1.279 17.715 19.000 -0.010 0.000 0.801 247 A HN 0.545 nan 8.150 nan 0.000 0.452 248 A N 0.315 123.134 122.820 -0.001 0.000 2.076 248 A HA -0.157 4.165 4.320 0.004 0.000 0.220 248 A C 1.667 179.249 177.584 -0.003 0.000 1.160 248 A CA 1.546 53.583 52.037 0.001 0.000 0.653 248 A CB -0.391 18.615 19.000 0.009 0.000 0.801 248 A HN 0.615 nan 8.150 nan 0.000 0.455 249 N N -0.728 117.969 118.700 -0.005 0.000 2.220 249 N HA 0.176 4.919 4.740 0.004 0.000 0.195 249 N C -0.140 175.360 175.510 -0.016 0.000 1.123 249 N CA 0.016 53.061 53.050 -0.008 0.000 0.874 249 N CB 0.495 38.980 38.487 -0.003 0.000 0.995 249 N HN 0.424 nan 8.380 nan 0.000 0.498 250 I N 1.546 122.104 120.570 -0.019 0.000 2.421 250 I HA 0.063 4.235 4.170 0.004 0.000 0.291 250 I C 1.004 177.103 176.117 -0.031 0.000 1.089 250 I CA -0.098 61.186 61.300 -0.027 0.000 1.354 250 I CB 0.952 38.935 38.000 -0.028 0.000 1.413 250 I HN 0.031 nan 8.210 nan 0.000 0.513 251 A N 4.577 127.375 122.820 -0.037 0.000 2.027 251 A HA 0.296 4.618 4.320 0.004 0.000 0.196 251 A C 0.627 178.176 177.584 -0.059 0.000 1.573 251 A CA 0.360 52.373 52.037 -0.040 0.000 1.097 251 A CB 0.372 19.353 19.000 -0.031 0.000 1.196 251 A HN 0.622 nan 8.150 nan 0.000 0.462 252 S N -1.693 113.962 115.700 -0.075 0.000 2.651 252 S HA 0.594 5.066 4.470 0.004 0.000 0.279 252 S C 0.153 174.635 174.600 -0.198 0.000 1.148 252 S CA -0.603 57.525 58.200 -0.121 0.000 0.837 252 S CB 1.372 64.524 63.200 -0.080 0.000 1.138 252 S HN 0.246 nan 8.310 nan 0.000 0.478 253 R N -0.758 119.513 120.500 -0.381 0.000 2.100 253 R HA 0.118 4.460 4.340 0.004 0.000 0.220 253 R C -0.114 175.793 176.300 -0.654 0.000 1.091 253 R CA 1.088 56.781 56.100 -0.678 0.000 0.986 253 R CB -0.206 29.318 30.300 -1.293 0.000 0.888 253 R HN 0.688 nan 8.270 nan 0.000 0.444 254 Y N 0.408 120.684 120.300 -0.040 0.000 2.685 254 Y HA 0.234 4.786 4.550 0.002 0.000 0.339 254 Y C -0.436 175.461 175.900 -0.004 0.000 0.961 254 Y CA -1.663 56.429 58.100 -0.013 0.000 1.330 254 Y CB 0.015 38.469 38.460 -0.011 0.000 1.269 254 Y HN -0.144 nan 8.280 nan 0.000 0.566 255 D N 1.564 122.011 120.400 0.078 0.000 2.365 255 D HA 0.002 4.644 4.640 0.004 0.000 0.237 255 D C 1.214 177.547 176.300 0.054 0.000 1.190 255 D CA 0.275 54.307 54.000 0.053 0.000 0.867 255 D CB 1.006 41.815 40.800 0.015 0.000 1.050 255 D HN 0.503 nan 8.370 nan 0.000 0.491 256 Q N 3.481 123.314 119.800 0.055 0.000 2.077 256 Q HA -0.225 4.117 4.340 0.004 0.000 0.206 256 Q C 1.833 177.835 176.000 0.004 0.000 0.989 256 Q CA 1.296 57.121 55.803 0.036 0.000 0.853 256 Q CB 0.051 28.803 28.738 0.024 0.000 0.907 256 Q HN 0.592 nan 8.270 nan 0.000 0.418 257 L N 0.001 121.217 121.223 -0.012 0.000 1.990 257 L HA -0.201 4.141 4.340 0.004 0.000 0.213 257 L C 2.249 179.101 176.870 -0.029 0.000 1.072 257 L CA 1.692 56.511 54.840 -0.036 0.000 0.755 257 L CB -0.599 41.439 42.059 -0.035 0.000 0.889 257 L HN 0.139 nan 8.230 nan 0.000 0.432 258 V N -0.980 118.927 119.914 -0.012 0.000 2.358 258 V HA -0.283 3.839 4.120 0.004 0.000 0.246 258 V C 2.452 178.548 176.094 0.004 0.000 1.047 258 V CA 2.184 64.479 62.300 -0.008 0.000 1.035 258 V CB -1.105 30.714 31.823 -0.006 0.000 0.658 258 V HN 0.560 nan 8.190 nan 0.000 0.452 259 T N -0.170 114.396 114.554 0.019 0.000 2.720 259 T HA -0.173 4.179 4.350 0.004 0.000 0.268 259 T C 2.114 176.828 174.700 0.024 0.000 1.037 259 T CA 1.213 63.334 62.100 0.035 0.000 1.144 259 T CB -0.246 68.660 68.868 0.063 0.000 0.864 259 T HN 0.257 nan 8.240 nan 0.000 0.444 260 R N 0.720 121.223 120.500 0.006 0.000 2.148 260 R HA 0.110 4.452 4.340 0.004 0.000 0.223 260 R C 2.439 178.740 176.300 0.001 0.000 1.088 260 R CA 0.467 56.560 56.100 -0.011 0.000 0.985 260 R CB -1.262 29.016 30.300 -0.037 0.000 0.880 260 R HN 0.326 nan 8.270 nan 0.000 0.451 261 V N 0.520 120.425 119.914 -0.014 0.000 2.453 261 V HA -0.149 3.974 4.120 0.004 0.000 0.247 261 V C 2.435 178.559 176.094 0.051 0.000 1.048 261 V CA 1.223 63.506 62.300 -0.029 0.000 1.049 261 V CB -0.299 31.482 31.823 -0.069 0.000 0.672 261 V HN -0.010 nan 8.190 nan 0.000 0.457 262 V N -0.100 119.843 119.914 0.048 0.000 2.358 262 V HA -0.236 3.886 4.120 0.004 0.000 0.246 262 V C 2.545 178.705 176.094 0.111 0.000 1.047 262 V CA 2.525 64.868 62.300 0.072 0.000 1.035 262 V CB -0.949 30.904 31.823 0.050 0.000 0.658 262 V HN 0.607 nan 8.190 nan 0.000 0.452 263 T N -1.259 113.346 114.554 0.084 0.000 2.821 263 T HA -0.233 4.119 4.350 0.004 0.000 0.267 263 T C 1.786 176.553 174.700 0.113 0.000 1.046 263 T CA 1.929 64.078 62.100 0.083 0.000 1.139 263 T CB -0.369 68.453 68.868 -0.075 0.000 0.871 263 T HN 0.726 nan 8.240 nan 0.000 0.454 264 H N 1.198 120.227 119.070 -0.068 0.000 2.290 264 H HA -0.075 4.483 4.556 0.004 0.000 0.298 264 H C 2.328 177.596 175.328 -0.099 0.000 1.087 264 H CA 1.618 57.577 56.048 -0.148 0.000 1.291 264 H CB 0.142 29.834 29.762 -0.118 0.000 1.369 264 H HN 0.116 nan 8.280 nan 0.000 0.492 265 E N 0.294 120.677 120.200 0.305 0.000 2.106 265 E HA -0.160 4.192 4.350 0.004 0.000 0.192 265 E C 2.357 179.102 176.600 0.242 0.000 0.984 265 E CA 1.024 57.637 56.400 0.356 0.000 0.806 265 E CB -0.181 29.706 29.700 0.312 0.000 0.750 265 E HN 0.652 nan 8.360 nan 0.000 0.458 266 M N 0.135 119.839 119.600 0.173 0.000 2.159 266 M HA -0.116 4.366 4.480 0.004 0.000 0.263 266 M C 2.364 178.639 176.300 -0.042 0.000 1.063 266 M CA 1.339 56.695 55.300 0.093 0.000 1.110 266 M CB -0.340 32.331 32.600 0.119 0.000 1.374 266 M HN 0.041 nan 8.290 nan 0.000 0.411 267 A N -0.241 122.576 122.820 -0.003 0.000 1.940 267 A HA -0.206 4.116 4.320 0.004 0.000 0.219 267 A C 1.811 179.493 177.584 0.163 0.000 1.176 267 A CA 1.593 53.671 52.037 0.069 0.000 0.631 267 A CB -1.001 17.968 19.000 -0.052 0.000 0.814 267 A HN 0.442 nan 8.150 nan 0.000 0.446 268 H N -0.300 118.867 119.070 0.161 0.000 2.321 268 H HA -0.062 4.496 4.556 0.003 0.000 0.300 268 H C 2.577 178.032 175.328 0.211 0.000 1.087 268 H CA 1.518 57.689 56.048 0.206 0.000 1.319 268 H CB -0.724 29.163 29.762 0.208 0.000 1.379 268 H HN 0.507 nan 8.280 nan 0.000 0.501 269 A N 0.869 123.877 122.820 0.314 0.000 1.972 269 A HA -0.091 4.232 4.320 0.004 0.000 0.219 269 A C 2.548 180.241 177.584 0.182 0.000 1.169 269 A CA 0.961 53.174 52.037 0.294 0.000 0.635 269 A CB -0.788 18.401 19.000 0.315 0.000 0.810 269 A HN 0.320 nan 8.150 nan 0.000 0.446 270 L N -1.673 119.524 121.223 -0.044 0.000 2.610 270 L HA 0.151 4.493 4.340 0.004 0.000 0.232 270 L C 1.640 178.545 176.870 0.058 0.000 1.149 270 L CA 0.657 55.331 54.840 -0.277 0.000 0.872 270 L CB -0.026 41.695 42.059 -0.564 0.000 0.992 270 L HN 0.606 nan 8.230 nan 0.000 0.447 271 G N -0.972 107.886 108.800 0.097 0.000 2.227 271 G HA2 -0.262 3.700 3.960 0.004 0.000 0.168 271 G HA3 -0.262 3.700 3.960 0.004 0.000 0.168 271 G C 0.012 175.024 174.900 0.187 0.000 1.006 271 G CA -0.705 44.293 45.100 -0.169 0.000 0.684 271 G HN 0.113 nan 8.290 nan 0.000 0.489 272 F N 3.847 123.886 119.950 0.149 0.000 2.567 272 F HA 0.577 5.106 4.527 0.004 0.000 0.352 272 F C 0.703 176.444 175.800 -0.097 0.000 1.229 272 F CA 0.067 58.028 58.000 -0.065 0.000 1.228 272 F CB 0.166 38.965 39.000 -0.336 0.000 1.568 272 F HN 0.426 nan 8.300 nan 0.000 0.634 273 S N 1.263 116.644 115.700 -0.533 0.000 2.565 273 S HA 0.521 4.993 4.470 0.004 0.000 0.269 273 S C 0.762 174.714 174.600 -1.080 0.000 1.153 273 S CA -0.494 57.389 58.200 -0.527 0.000 0.835 273 S CB 0.967 64.152 63.200 -0.024 0.000 1.122 273 S HN 0.481 nan 8.310 nan 0.000 0.462 274 G N 1.319 109.742 108.800 -0.627 0.000 2.529 274 G HA2 -0.109 3.853 3.960 0.004 0.000 0.219 274 G HA3 -0.109 3.853 3.960 0.004 0.000 0.219 274 G C -1.034 173.727 174.900 -0.231 0.000 1.177 274 G CA 1.508 46.402 45.100 -0.344 0.000 0.773 274 G HN 0.640 nan 8.290 nan 0.000 0.573 275 P HA -0.110 nan 4.420 nan 0.000 0.216 275 P C 1.428 178.588 177.300 -0.233 0.000 1.153 275 P CA 0.992 63.943 63.100 -0.248 0.000 0.858 275 P CB -0.163 31.318 31.700 -0.365 0.000 0.789 276 F N -2.539 117.353 119.950 -0.097 0.000 2.206 276 F HA -0.091 4.438 4.527 0.004 0.000 0.298 276 F C 2.124 177.986 175.800 0.104 0.000 1.090 276 F CA 0.992 59.017 58.000 0.041 0.000 1.323 276 F CB -1.115 37.959 39.000 0.124 0.000 1.028 276 F HN -0.164 nan 8.300 nan 0.000 0.492 277 F N 0.831 120.836 119.950 0.092 0.000 2.102 277 F HA -0.158 4.371 4.527 0.003 0.000 0.298 277 F C 2.325 178.112 175.800 -0.021 0.000 1.105 277 F CA 1.022 59.005 58.000 -0.030 0.000 1.239 277 F CB -1.452 37.491 39.000 -0.095 0.000 0.991 277 F HN 0.107 nan 8.300 nan 0.000 0.474 278 E N -0.266 120.040 120.200 0.177 0.000 2.106 278 E HA -0.223 4.129 4.350 0.004 0.000 0.192 278 E C 1.697 178.336 176.600 0.066 0.000 0.984 278 E CA 1.354 57.804 56.400 0.084 0.000 0.806 278 E CB -0.291 29.432 29.700 0.037 0.000 0.750 278 E HN 0.347 nan 8.360 nan 0.000 0.458 279 D N 0.308 120.753 120.400 0.074 0.000 2.144 279 D HA -0.095 4.547 4.640 0.004 0.000 0.200 279 D C 1.721 178.078 176.300 0.095 0.000 0.978 279 D CA 1.248 55.297 54.000 0.081 0.000 0.833 279 D CB 0.069 40.933 40.800 0.107 0.000 0.961 279 D HN 0.153 nan 8.370 nan 0.000 0.470 280 A N -0.364 122.517 122.820 0.101 0.000 2.206 280 A HA 0.065 4.387 4.320 0.004 0.000 0.211 280 A C 0.508 178.103 177.584 0.020 0.000 1.158 280 A CA 0.204 52.263 52.037 0.037 0.000 0.761 280 A CB -0.024 18.959 19.000 -0.027 0.000 0.801 280 A HN 0.150 nan 8.150 nan 0.000 0.473 281 R N -1.315 119.205 120.500 0.035 0.000 3.423 281 R HA -0.192 4.150 4.340 0.004 0.000 0.271 281 R C 0.401 176.697 176.300 -0.006 0.000 1.093 281 R CA 1.187 57.297 56.100 0.017 0.000 0.730 281 R CB -2.913 27.395 30.300 0.014 0.000 1.190 281 R HN 0.958 nan 8.270 nan 0.000 0.437 282 I N -3.743 116.816 120.570 -0.019 0.000 3.974 282 I HA 0.322 4.494 4.170 0.004 0.000 0.334 282 I C 0.342 176.405 176.117 -0.091 0.000 1.437 282 I CA -0.516 60.743 61.300 -0.068 0.000 1.113 282 I CB 1.036 38.961 38.000 -0.125 0.000 1.063 282 I HN -0.067 nan 8.210 nan 0.000 0.400 283 V N 1.556 121.442 119.914 -0.045 0.000 2.769 283 V HA 0.936 5.059 4.120 0.004 0.000 0.312 283 V C -0.512 175.561 176.094 -0.034 0.000 1.061 283 V CA 0.012 62.284 62.300 -0.046 0.000 0.931 283 V CB 1.875 33.702 31.823 0.006 0.000 1.010 283 V HN 0.419 nan 8.190 nan 0.000 0.433 284 A N 4.617 127.403 122.820 -0.056 0.000 2.593 284 A HA 0.752 5.074 4.320 0.004 0.000 0.290 284 A C -1.222 176.307 177.584 -0.091 0.000 1.126 284 A CA -0.889 51.109 52.037 -0.065 0.000 0.695 284 A CB 1.771 20.725 19.000 -0.076 0.000 1.290 284 A HN 0.753 nan 8.150 nan 0.000 0.414 285 N N 0.307 118.955 118.700 -0.086 0.000 2.417 285 N HA 0.510 5.252 4.740 0.004 0.000 0.274 285 N C -1.428 173.998 175.510 -0.139 0.000 0.987 285 N CA -0.129 52.865 53.050 -0.093 0.000 0.912 285 N CB 1.990 40.451 38.487 -0.043 0.000 1.177 285 N HN 0.343 nan 8.380 nan 0.000 0.490 286 V N 4.352 124.142 119.914 -0.207 0.000 2.448 286 V HA 0.459 4.582 4.120 0.004 0.000 0.295 286 V C -1.967 174.010 176.094 -0.196 0.000 1.025 286 V CA -1.523 60.632 62.300 -0.242 0.000 0.859 286 V CB 2.143 33.690 31.823 -0.460 0.000 0.988 286 V HN 0.537 nan 8.190 nan 0.000 0.431 287 P HA 0.345 nan 4.420 nan 0.000 0.281 287 P C -0.318 176.877 177.300 -0.175 0.000 1.264 287 P CA -0.489 62.514 63.100 -0.161 0.000 0.824 287 P CB 0.601 32.236 31.700 -0.109 0.000 1.092 288 N N -2.285 116.279 118.700 -0.228 0.000 2.725 288 N HA -0.130 4.612 4.740 0.004 0.000 0.249 288 N C -0.473 174.919 175.510 -0.196 0.000 1.103 288 N CA 0.099 53.018 53.050 -0.218 0.000 0.707 288 N CB -1.857 36.552 38.487 -0.131 0.000 1.043 288 N HN 0.138 nan 8.380 nan 0.000 0.553 289 V N 1.280 121.051 119.914 -0.238 0.000 2.403 289 V HA 0.104 4.226 4.120 0.004 0.000 0.265 289 V C 1.295 177.286 176.094 -0.171 0.000 1.034 289 V CA 0.303 62.513 62.300 -0.150 0.000 1.036 289 V CB 0.388 32.134 31.823 -0.130 0.000 1.032 289 V HN 0.437 nan 8.190 nan 0.000 0.478 290 R N 3.837 124.278 120.500 -0.099 0.000 3.525 290 R HA -0.220 4.122 4.340 0.004 0.000 0.276 290 R C 1.244 177.486 176.300 -0.095 0.000 1.116 290 R CA 0.549 56.614 56.100 -0.058 0.000 0.745 290 R CB -1.789 28.506 30.300 -0.009 0.000 1.185 290 R HN 1.385 nan 8.270 nan 0.000 0.454 291 G N -0.336 108.366 108.800 -0.164 0.000 2.179 291 G HA2 -0.374 3.589 3.960 0.004 0.000 0.260 291 G HA3 -0.374 3.589 3.960 0.004 0.000 0.260 291 G C 0.126 174.691 174.900 -0.558 0.000 0.977 291 G CA 0.562 45.541 45.100 -0.203 0.000 0.641 291 G HN 0.369 nan 8.290 nan 0.000 0.533 292 K N 1.103 121.000 120.400 -0.838 0.000 2.447 292 K HA 0.155 4.477 4.320 0.004 0.000 0.281 292 K C 1.110 177.142 176.600 -0.946 0.000 1.031 292 K CA 0.302 55.716 56.287 -1.455 0.000 1.019 292 K CB 0.306 31.933 32.500 -1.456 0.000 0.918 292 K HN 0.441 nan 8.250 nan 0.000 0.476 293 N N 3.624 121.892 118.700 -0.720 0.000 2.421 293 N HA -0.026 4.716 4.740 0.004 0.000 0.201 293 N C -0.583 174.909 175.510 -0.031 0.000 1.198 293 N CA 0.015 52.939 53.050 -0.209 0.000 0.838 293 N CB -0.351 38.148 38.487 0.019 0.000 1.011 293 N HN 0.372 nan 8.380 nan 0.000 0.463 294 F N -2.107 117.721 119.950 -0.203 0.000 2.629 294 F HA 0.581 5.110 4.527 0.003 0.000 0.316 294 F C -0.679 175.059 175.800 -0.103 0.000 1.081 294 F CA -1.651 56.281 58.000 -0.114 0.000 0.954 294 F CB 0.697 39.653 39.000 -0.072 0.000 1.337 294 F HN -0.330 nan 8.300 nan 0.000 0.474 295 D N 1.907 122.369 120.400 0.103 0.000 2.345 295 D HA 0.440 5.082 4.640 0.004 0.000 0.247 295 D C -0.298 176.049 176.300 0.078 0.000 1.108 295 D CA 0.067 54.070 54.000 0.005 0.000 0.894 295 D CB 2.077 42.888 40.800 0.018 0.000 1.203 295 D HN 0.634 nan 8.370 nan 0.000 0.430 296 V N -0.929 118.965 119.914 -0.034 0.000 2.769 296 V HA 0.621 4.743 4.120 0.004 0.000 0.312 296 V C -2.757 173.320 176.094 -0.027 0.000 1.061 296 V CA -2.335 59.978 62.300 0.022 0.000 0.931 296 V CB 2.207 34.019 31.823 -0.018 0.000 1.010 296 V HN 0.314 nan 8.190 nan 0.000 0.433 297 P HA 0.411 nan 4.420 nan 0.000 0.276 297 P C -0.617 176.660 177.300 -0.039 0.000 1.230 297 P CA 0.040 63.139 63.100 -0.001 0.000 0.776 297 P CB 1.559 33.294 31.700 0.058 0.000 0.888 298 V N 1.287 121.146 119.914 -0.093 0.000 3.049 298 V HA 0.561 4.683 4.120 0.004 0.000 0.309 298 V C -0.576 175.468 176.094 -0.084 0.000 1.148 298 V CA -1.189 61.052 62.300 -0.100 0.000 0.990 298 V CB 2.123 33.770 31.823 -0.293 0.000 1.039 298 V HN 0.304 nan 8.190 nan 0.000 0.430 299 I N 3.845 124.379 120.570 -0.060 0.000 2.315 299 I HA 0.426 4.598 4.170 0.004 0.000 0.291 299 I C 0.366 176.472 176.117 -0.018 0.000 1.006 299 I CA -0.398 60.834 61.300 -0.113 0.000 1.265 299 I CB 1.747 39.613 38.000 -0.223 0.000 1.387 299 I HN 0.958 nan 8.210 nan 0.000 0.475 300 N N 3.511 122.194 118.700 -0.027 0.000 2.214 300 N HA -0.008 4.734 4.740 0.004 0.000 0.214 300 N C 0.020 175.529 175.510 -0.002 0.000 1.132 300 N CA -0.454 52.608 53.050 0.020 0.000 0.856 300 N CB 0.068 38.566 38.487 0.017 0.000 1.020 300 N HN 0.484 nan 8.380 nan 0.000 0.509 301 S N -0.820 114.860 115.700 -0.034 0.000 2.585 301 S HA 0.233 4.705 4.470 0.004 0.000 0.273 301 S C 1.152 175.744 174.600 -0.015 0.000 1.339 301 S CA -0.500 57.681 58.200 -0.033 0.000 1.028 301 S CB 1.325 64.487 63.200 -0.062 0.000 0.906 301 S HN 0.144 nan 8.310 nan 0.000 0.528 302 S N 2.364 118.059 115.700 -0.009 0.000 2.369 302 S HA -0.169 4.303 4.470 0.004 0.000 0.225 302 S C 2.061 176.656 174.600 -0.008 0.000 1.043 302 S CA 2.106 60.303 58.200 -0.005 0.000 1.074 302 S CB -1.144 62.054 63.200 -0.002 0.000 0.962 302 S HN 0.909 nan 8.310 nan 0.000 0.433 303 T N 2.316 116.873 114.554 0.005 0.000 2.746 303 T HA -0.014 4.338 4.350 0.004 0.000 0.267 303 T C 2.135 176.841 174.700 0.009 0.000 1.039 303 T CA 1.207 63.316 62.100 0.017 0.000 1.142 303 T CB -0.588 68.341 68.868 0.101 0.000 0.866 303 T HN 0.472 nan 8.240 nan 0.000 0.444 304 A N 1.091 123.922 122.820 0.019 0.000 1.902 304 A HA -0.040 4.283 4.320 0.004 0.000 0.217 304 A C 2.605 180.200 177.584 0.018 0.000 1.181 304 A CA 1.359 53.409 52.037 0.022 0.000 0.623 304 A CB -1.032 17.960 19.000 -0.014 0.000 0.818 304 A HN 0.355 nan 8.150 nan 0.000 0.443 305 V N -0.191 119.728 119.914 0.008 0.000 2.358 305 V HA -0.220 3.902 4.120 0.004 0.000 0.246 305 V C 3.053 179.141 176.094 -0.011 0.000 1.047 305 V CA 1.855 64.161 62.300 0.010 0.000 1.035 305 V CB -1.241 30.587 31.823 0.008 0.000 0.658 305 V HN 0.615 nan 8.190 nan 0.000 0.452 306 A N -0.278 122.521 122.820 -0.036 0.000 1.902 306 A HA -0.200 4.122 4.320 0.004 0.000 0.217 306 A C 2.262 179.789 177.584 -0.095 0.000 1.181 306 A CA 1.668 53.664 52.037 -0.068 0.000 0.623 306 A CB -0.392 18.552 19.000 -0.094 0.000 0.818 306 A HN 0.399 nan 8.150 nan 0.000 0.443 307 K N -0.128 120.206 120.400 -0.110 0.000 2.155 307 K HA 0.086 4.408 4.320 0.004 0.000 0.203 307 K C 2.178 178.732 176.600 -0.076 0.000 1.052 307 K CA 1.180 57.388 56.287 -0.132 0.000 0.948 307 K CB -0.787 31.637 32.500 -0.128 0.000 0.728 307 K HN 0.454 nan 8.250 nan 0.000 0.448 308 A N 1.575 124.392 122.820 -0.005 0.000 1.898 308 A HA -0.149 4.173 4.320 0.004 0.000 0.216 308 A C 2.221 179.855 177.584 0.083 0.000 1.181 308 A CA 1.154 53.239 52.037 0.079 0.000 0.620 308 A CB -0.337 18.772 19.000 0.181 0.000 0.819 308 A HN 0.233 nan 8.150 nan 0.000 0.442 309 R N -0.263 120.259 120.500 0.037 0.000 2.091 309 R HA -0.152 4.190 4.340 0.004 0.000 0.238 309 R C 2.144 178.440 176.300 -0.008 0.000 1.136 309 R CA 1.686 57.803 56.100 0.029 0.000 0.959 309 R CB -0.345 29.951 30.300 -0.007 0.000 0.856 309 R HN 0.684 nan 8.270 nan 0.000 0.437 310 E N 0.318 120.481 120.200 -0.063 0.000 2.031 310 E HA -0.259 4.093 4.350 0.004 0.000 0.193 310 E C 2.076 178.602 176.600 -0.124 0.000 0.994 310 E CA 1.186 57.532 56.400 -0.089 0.000 0.800 310 E CB -0.024 29.606 29.700 -0.117 0.000 0.752 310 E HN 0.159 nan 8.360 nan 0.000 0.447 311 Q N 0.459 120.131 119.800 -0.214 0.000 2.014 311 Q HA -0.204 4.138 4.340 0.004 0.000 0.207 311 Q C 1.546 177.306 176.000 -0.400 0.000 0.993 311 Q CA 1.838 57.412 55.803 -0.381 0.000 0.850 311 Q CB -0.401 27.951 28.738 -0.643 0.000 0.916 311 Q HN 0.377 nan 8.270 nan 0.000 0.417 312 Y N -0.786 119.517 120.300 0.005 0.000 2.546 312 Y HA 0.323 4.875 4.550 0.004 0.000 0.287 312 Y C 1.301 177.201 175.900 0.000 0.000 1.158 312 Y CA 0.385 58.487 58.100 0.004 0.000 1.307 312 Y CB -0.085 38.413 38.460 0.064 0.000 1.036 312 Y HN 0.287 nan 8.280 nan 0.000 0.532 313 G N 0.566 109.412 108.800 0.077 0.000 2.324 313 G HA2 -0.274 3.689 3.960 0.004 0.000 0.292 313 G HA3 -0.274 3.689 3.960 0.004 0.000 0.292 313 G C -0.480 174.466 174.900 0.077 0.000 1.079 313 G CA 0.085 45.217 45.100 0.053 0.000 1.026 313 G HN 0.465 nan 8.290 nan 0.000 0.506 314 c N 1.110 119.758 118.600 0.080 0.000 2.660 314 c HA 0.513 5.085 4.570 0.004 0.000 0.336 314 c C 1.135 175.240 174.090 0.026 0.000 1.058 314 c CA -0.377 55.987 56.329 0.059 0.000 1.368 314 c CB 0.167 42.720 42.510 0.072 0.000 1.884 314 c HN 0.546 nan 8.230 nan 0.000 0.454 315 D N 2.209 122.615 120.400 0.011 0.000 2.264 315 D HA -0.104 4.538 4.640 0.004 0.000 0.208 315 D C 1.820 178.112 176.300 -0.013 0.000 0.966 315 D CA 1.701 55.699 54.000 -0.004 0.000 0.864 315 D CB 0.205 41.002 40.800 -0.005 0.000 0.933 315 D HN 0.816 nan 8.370 nan 0.000 0.499 316 T N -0.955 113.589 114.554 -0.017 0.000 3.107 316 T HA 0.094 4.446 4.350 0.004 0.000 0.249 316 T C 0.785 175.448 174.700 -0.062 0.000 1.096 316 T CA -0.499 61.583 62.100 -0.030 0.000 1.012 316 T CB -0.042 68.812 68.868 -0.024 0.000 0.977 316 T HN -0.128 nan 8.240 nan 0.000 0.527 317 L N 2.551 123.731 121.223 -0.073 0.000 2.499 317 L HA 0.238 4.580 4.340 0.004 0.000 0.273 317 L C 0.789 177.572 176.870 -0.144 0.000 1.195 317 L CA 0.538 55.289 54.840 -0.147 0.000 0.882 317 L CB 0.374 42.376 42.059 -0.096 0.000 1.133 317 L HN 0.072 nan 8.230 nan 0.000 0.483 318 E N 4.766 124.823 120.200 -0.238 0.000 2.526 318 E HA 0.133 4.485 4.350 0.004 0.000 0.208 318 E C -1.170 175.450 176.600 0.035 0.000 0.997 318 E CA 0.243 56.595 56.400 -0.080 0.000 0.961 318 E CB 0.295 30.004 29.700 0.015 0.000 1.030 318 E HN 0.660 nan 8.360 nan 0.000 0.483 319 Y N -2.130 118.166 120.300 -0.007 0.000 2.713 319 Y HA 0.593 5.146 4.550 0.003 0.000 0.335 319 Y C -1.619 174.282 175.900 0.003 0.000 1.222 319 Y CA -1.713 56.379 58.100 -0.013 0.000 1.061 319 Y CB 0.649 39.093 38.460 -0.027 0.000 1.314 319 Y HN -0.199 nan 8.280 nan 0.000 0.453 320 L N 2.168 123.550 121.223 0.266 0.000 2.343 320 L HA 0.542 4.884 4.340 0.004 0.000 0.278 320 L C -0.763 176.223 176.870 0.193 0.000 0.996 320 L CA -0.636 54.320 54.840 0.193 0.000 0.831 320 L CB 1.606 43.740 42.059 0.126 0.000 1.232 320 L HN 0.758 nan 8.230 nan 0.000 0.413 321 E N 3.386 123.707 120.200 0.201 0.000 2.376 321 E HA 0.268 4.620 4.350 0.004 0.000 0.266 321 E C -0.711 175.960 176.600 0.118 0.000 1.009 321 E CA -0.174 56.312 56.400 0.142 0.000 0.902 321 E CB 1.173 30.948 29.700 0.125 0.000 0.972 321 E HN 0.426 nan 8.360 nan 0.000 0.439 322 V N 2.808 122.779 119.914 0.095 0.000 2.716 322 V HA 0.072 4.194 4.120 0.004 0.000 0.304 322 V C 0.244 176.433 176.094 0.159 0.000 1.053 322 V CA -0.752 61.623 62.300 0.124 0.000 0.984 322 V CB 1.694 33.576 31.823 0.099 0.000 1.021 322 V HN 0.655 nan 8.190 nan 0.000 0.467 323 E N 2.813 123.130 120.200 0.196 0.000 2.465 323 E HA -0.035 4.317 4.350 0.004 0.000 0.260 323 E C 0.525 177.263 176.600 0.231 0.000 0.980 323 E CA 0.371 56.900 56.400 0.215 0.000 0.927 323 E CB 0.515 30.341 29.700 0.210 0.000 0.934 323 E HN 0.753 nan 8.360 nan 0.000 0.459 324 D N 3.038 123.598 120.400 0.266 0.000 2.417 324 D HA -0.022 4.620 4.640 0.004 0.000 0.207 324 D C -0.108 176.369 176.300 0.295 0.000 1.075 324 D CA -0.012 54.157 54.000 0.282 0.000 0.851 324 D CB 0.305 41.313 40.800 0.347 0.000 0.976 324 D HN 0.270 nan 8.370 nan 0.000 0.505 325 Q N -0.236 119.764 119.800 0.332 0.000 2.195 325 Q HA 0.505 4.847 4.340 0.004 0.000 0.250 325 Q C 1.032 177.255 176.000 0.373 0.000 0.988 325 Q CA 0.145 56.118 55.803 0.284 0.000 0.911 325 Q CB 1.718 30.564 28.738 0.180 0.000 1.258 325 Q HN 0.286 nan 8.270 nan 0.000 0.475 326 G N -0.963 107.964 108.800 0.211 0.000 2.308 326 G HA2 -0.116 3.846 3.960 0.004 0.000 0.221 326 G HA3 -0.116 3.846 3.960 0.004 0.000 0.221 326 G C 0.515 175.529 174.900 0.190 0.000 1.032 326 G CA 0.115 45.375 45.100 0.267 0.000 0.623 326 G HN 1.406 nan 8.290 nan 0.000 0.506 327 G N -0.832 108.071 108.800 0.170 0.000 2.428 327 G HA2 0.391 4.353 3.960 0.004 0.000 0.202 327 G HA3 0.391 4.353 3.960 0.004 0.000 0.202 327 G C 1.077 176.046 174.900 0.115 0.000 1.247 327 G CA 1.486 46.656 45.100 0.116 0.000 1.020 327 G HN 1.881 nan 8.290 nan 0.000 0.529 328 A N -0.763 122.103 122.820 0.077 0.000 1.908 328 A HA 0.258 4.580 4.320 0.004 0.000 0.218 328 A C 2.731 180.353 177.584 0.063 0.000 1.181 328 A CA 3.002 55.072 52.037 0.055 0.000 0.627 328 A CB -0.996 18.021 19.000 0.028 0.000 0.818 328 A HN 2.315 nan 8.150 nan 0.000 0.445 329 G N -1.982 106.871 108.800 0.090 0.000 2.712 329 G HA2 0.181 4.143 3.960 0.004 0.000 0.212 329 G HA3 0.181 4.143 3.960 0.004 0.000 0.212 329 G C 1.442 176.482 174.900 0.234 0.000 1.142 329 G CA 1.164 46.330 45.100 0.111 0.000 0.789 329 G HN 0.504 nan 8.290 nan 0.000 0.535 330 S N 0.101 115.963 115.700 0.269 0.000 2.748 330 S HA 0.471 4.943 4.470 0.004 0.000 0.241 330 S C 1.386 176.210 174.600 0.375 0.000 1.064 330 S CA 0.228 58.667 58.200 0.399 0.000 0.892 330 S CB 0.095 63.519 63.200 0.373 0.000 0.810 330 S HN 0.491 nan 8.310 nan 0.000 0.555 331 A N 0.852 123.831 122.820 0.265 0.000 2.498 331 A HA 0.489 4.812 4.320 0.004 0.000 0.239 331 A C 1.521 179.187 177.584 0.137 0.000 1.068 331 A CA 0.587 52.752 52.037 0.214 0.000 0.766 331 A CB -0.815 18.298 19.000 0.188 0.000 1.003 331 A HN 1.214 nan 8.150 nan 0.000 0.497 332 G N 0.949 109.835 108.800 0.143 0.000 2.267 332 G HA2 -0.266 3.696 3.960 0.004 0.000 0.257 332 G HA3 -0.266 3.696 3.960 0.004 0.000 0.257 332 G C 0.826 175.788 174.900 0.103 0.000 0.998 332 G CA 0.869 46.042 45.100 0.122 0.000 0.620 332 G HN 1.391 nan 8.290 nan 0.000 0.529 333 S N -0.048 115.633 115.700 -0.032 0.000 2.650 333 S HA 0.441 4.913 4.470 0.004 0.000 0.240 333 S C 0.111 174.619 174.600 -0.153 0.000 1.007 333 S CA 0.055 58.156 58.200 -0.166 0.000 0.984 333 S CB 0.352 63.339 63.200 -0.355 0.000 0.910 333 S HN 0.800 nan 8.310 nan 0.000 0.509 334 H N -0.607 118.699 119.070 0.393 0.000 2.985 334 H HA 0.506 5.065 4.556 0.004 0.000 0.360 334 H C -0.676 174.818 175.328 0.276 0.000 1.221 334 H CA -0.925 55.331 56.048 0.348 0.000 1.121 334 H CB 0.961 30.808 29.762 0.141 0.000 1.854 334 H HN 0.037 nan 8.280 nan 0.000 0.551 335 I N 1.388 122.167 120.570 0.349 0.000 2.519 335 I HA 0.074 4.246 4.170 0.004 0.000 0.287 335 I C 0.244 176.466 176.117 0.175 0.000 1.047 335 I CA -0.692 60.751 61.300 0.239 0.000 1.381 335 I CB 0.680 38.802 38.000 0.203 0.000 1.417 335 I HN 0.362 nan 8.210 nan 0.000 0.540 336 K N 5.631 126.131 120.400 0.167 0.000 2.437 336 K HA -0.078 4.244 4.320 0.004 0.000 0.277 336 K C 0.771 177.450 176.600 0.132 0.000 1.073 336 K CA 0.632 57.008 56.287 0.148 0.000 1.105 336 K CB 0.323 32.908 32.500 0.142 0.000 0.881 336 K HN 0.585 nan 8.250 nan 0.000 0.475 337 M N 4.052 123.702 119.600 0.083 0.000 2.149 337 M HA -0.211 4.271 4.480 0.004 0.000 0.261 337 M C 1.926 178.285 176.300 0.098 0.000 1.064 337 M CA 1.684 57.002 55.300 0.031 0.000 1.102 337 M CB -0.044 32.548 32.600 -0.014 0.000 1.369 337 M HN 0.752 nan 8.290 nan 0.000 0.408 338 R N 0.166 120.776 120.500 0.184 0.000 2.117 338 R HA -0.191 4.151 4.340 0.004 0.000 0.243 338 R C 1.021 177.667 176.300 0.576 0.000 1.143 338 R CA 2.038 58.329 56.100 0.317 0.000 0.968 338 R CB -0.284 30.123 30.300 0.179 0.000 0.863 338 R HN 0.486 nan 8.270 nan 0.000 0.444 339 N N -0.707 118.240 118.700 0.412 0.000 2.373 339 N HA 0.047 4.790 4.740 0.004 0.000 0.181 339 N C -0.343 175.625 175.510 0.765 0.000 1.082 339 N CA 0.906 54.300 53.050 0.573 0.000 0.885 339 N CB 1.316 39.911 38.487 0.181 0.000 0.977 339 N HN 0.227 nan 8.380 nan 0.000 0.462 340 A N 0.428 123.520 122.820 0.452 0.000 3.474 340 A HA 0.160 4.482 4.320 0.004 0.000 0.251 340 A C 0.982 178.507 177.584 -0.099 0.000 1.062 340 A CA -0.488 51.718 52.037 0.281 0.000 0.945 340 A CB 0.062 19.218 19.000 0.259 0.000 1.296 340 A HN 0.042 nan 8.150 nan 0.000 0.592 341 Q N 0.509 119.944 119.800 -0.609 0.000 2.096 341 Q HA -0.196 4.146 4.340 0.004 0.000 0.204 341 Q C 0.284 176.011 176.000 -0.456 0.000 0.982 341 Q CA 2.079 57.452 55.803 -0.716 0.000 0.850 341 Q CB 0.074 27.951 28.738 -1.435 0.000 0.901 341 Q HN 0.659 nan 8.270 nan 0.000 0.422 342 D N 0.659 120.836 120.400 -0.372 0.000 2.336 342 D HA 0.040 4.682 4.640 0.004 0.000 0.228 342 D C -0.239 175.950 176.300 -0.185 0.000 1.120 342 D CA 0.135 53.963 54.000 -0.286 0.000 0.839 342 D CB 0.200 40.854 40.800 -0.243 0.000 0.932 342 D HN 0.258 nan 8.370 nan 0.000 0.509 343 E N 1.035 121.183 120.200 -0.087 0.000 2.349 343 E HA 0.034 4.387 4.350 0.004 0.000 0.265 343 E C 1.110 177.656 176.600 -0.089 0.000 1.064 343 E CA -0.471 55.917 56.400 -0.019 0.000 0.886 343 E CB 2.068 31.785 29.700 0.029 0.000 1.036 343 E HN -0.021 nan 8.360 nan 0.000 0.413 344 L N 3.873 125.030 121.223 -0.110 0.000 2.013 344 L HA -0.201 4.141 4.340 0.004 0.000 0.212 344 L C 1.643 178.397 176.870 -0.194 0.000 1.073 344 L CA 1.858 56.585 54.840 -0.187 0.000 0.753 344 L CB -0.135 41.689 42.059 -0.391 0.000 0.890 344 L HN 0.528 nan 8.230 nan 0.000 0.432 345 M N 0.246 119.631 119.600 -0.360 0.000 2.652 345 M HA 0.303 4.785 4.480 0.004 0.000 0.226 345 M C 0.607 176.872 176.300 -0.058 0.000 1.244 345 M CA -0.064 54.950 55.300 -0.478 0.000 0.986 345 M CB -1.850 30.207 32.600 -0.905 0.000 1.666 345 M HN 0.295 nan 8.290 nan 0.000 0.460 346 A N 2.097 124.907 122.820 -0.015 0.000 2.386 346 A HA 0.390 4.712 4.320 0.004 0.000 0.248 346 A C -1.069 176.413 177.584 -0.171 0.000 1.082 346 A CA -0.881 51.117 52.037 -0.064 0.000 0.789 346 A CB -0.126 18.797 19.000 -0.129 0.000 1.025 346 A HN 0.251 nan 8.150 nan 0.000 0.490 347 P HA 0.036 nan 4.420 nan 0.000 0.226 347 P C 0.274 177.127 177.300 -0.745 0.000 1.153 347 P CA 1.637 64.150 63.100 -0.978 0.000 0.777 347 P CB 0.164 31.014 31.700 -1.416 0.000 0.794 348 A N -0.335 122.209 122.820 -0.461 0.000 2.401 348 A HA 0.683 5.005 4.320 0.004 0.000 0.310 348 A C -0.516 176.941 177.584 -0.212 0.000 1.075 348 A CA -0.673 51.224 52.037 -0.235 0.000 0.746 348 A CB 1.431 20.409 19.000 -0.037 0.000 1.277 348 A HN 0.082 nan 8.150 nan 0.000 0.425 349 A N 0.788 123.496 122.820 -0.187 0.000 2.451 349 A HA 0.624 4.947 4.320 0.004 0.000 0.266 349 A C 0.663 178.155 177.584 -0.155 0.000 1.119 349 A CA 0.708 52.639 52.037 -0.178 0.000 0.786 349 A CB -0.303 18.602 19.000 -0.158 0.000 1.061 349 A HN 2.223 nan 8.150 nan 0.000 0.503 350 A N 2.223 124.932 122.820 -0.184 0.000 3.395 350 A HA 0.775 5.098 4.320 0.004 0.000 0.182 350 A C 1.672 179.106 177.584 -0.248 0.000 0.937 350 A CA 0.526 52.439 52.037 -0.207 0.000 1.147 350 A CB -0.750 18.097 19.000 -0.255 0.000 1.734 350 A HN 1.704 nan 8.150 nan 0.000 0.684 351 A N -1.499 121.096 122.820 -0.376 0.000 1.930 351 A HA 0.357 4.679 4.320 0.004 0.000 0.217 351 A C 1.962 179.237 177.584 -0.514 0.000 1.175 351 A CA 2.057 53.750 52.037 -0.573 0.000 0.627 351 A CB -1.277 17.026 19.000 -1.162 0.000 0.815 351 A HN 2.665 nan 8.150 nan 0.000 0.443 352 G N -2.289 106.267 108.800 -0.407 0.000 2.198 352 G HA2 -0.252 3.710 3.960 0.004 0.000 0.257 352 G HA3 -0.252 3.710 3.960 0.004 0.000 0.257 352 G C -0.225 174.614 174.900 -0.102 0.000 1.042 352 G CA 0.157 45.130 45.100 -0.212 0.000 0.791 352 G HN 0.410 nan 8.290 nan 0.000 0.502 353 Y N -0.844 119.444 120.300 -0.020 0.000 2.526 353 Y HA 0.303 4.855 4.550 0.003 0.000 0.330 353 Y C 0.823 176.753 175.900 0.050 0.000 1.156 353 Y CA -1.311 56.800 58.100 0.019 0.000 1.419 353 Y CB 0.273 38.748 38.460 0.024 0.000 1.250 353 Y HN 0.260 nan 8.280 nan 0.000 0.540 354 Y N 4.501 124.872 120.300 0.118 0.000 2.632 354 Y HA 0.149 4.701 4.550 0.003 0.000 0.336 354 Y C 0.753 176.685 175.900 0.054 0.000 1.237 354 Y CA -1.214 56.906 58.100 0.033 0.000 1.595 354 Y CB -0.683 37.758 38.460 -0.031 0.000 1.508 354 Y HN 0.704 nan 8.280 nan 0.000 0.480 355 T N -0.729 114.017 114.554 0.320 0.000 2.810 355 T HA 0.511 4.863 4.350 0.004 0.000 0.277 355 T C 1.470 176.329 174.700 0.265 0.000 0.973 355 T CA -0.226 62.009 62.100 0.226 0.000 0.949 355 T CB 1.251 70.213 68.868 0.156 0.000 1.075 355 T HN 0.456 nan 8.240 nan 0.000 0.537 356 A N 0.023 122.980 122.820 0.228 0.000 2.121 356 A HA 0.132 4.454 4.320 0.004 0.000 0.218 356 A C 2.293 180.060 177.584 0.305 0.000 1.154 356 A CA 0.885 53.129 52.037 0.344 0.000 0.679 356 A CB -1.101 18.029 19.000 0.216 0.000 0.795 356 A HN 0.798 nan 8.150 nan 0.000 0.458 357 L N -1.269 120.074 121.223 0.199 0.000 1.988 357 L HA -0.144 4.198 4.340 0.004 0.000 0.207 357 L C 2.768 179.772 176.870 0.222 0.000 1.071 357 L CA 1.864 56.808 54.840 0.174 0.000 0.744 357 L CB -1.162 40.982 42.059 0.141 0.000 0.893 357 L HN 0.281 nan 8.230 nan 0.000 0.433 358 T N -0.212 114.474 114.554 0.220 0.000 2.788 358 T HA -0.160 4.192 4.350 0.004 0.000 0.268 358 T C 1.956 176.878 174.700 0.370 0.000 1.044 358 T CA 1.403 63.636 62.100 0.222 0.000 1.139 358 T CB -0.161 68.674 68.868 -0.055 0.000 0.867 358 T HN 0.200 nan 8.240 nan 0.000 0.454 359 M N 0.851 120.712 119.600 0.435 0.000 2.117 359 M HA -0.032 4.450 4.480 0.004 0.000 0.262 359 M C 2.794 179.297 176.300 0.338 0.000 1.065 359 M CA 1.529 57.061 55.300 0.386 0.000 1.114 359 M CB -0.431 32.252 32.600 0.140 0.000 1.361 359 M HN 0.280 nan 8.290 nan 0.000 0.408 360 A N 0.693 123.765 122.820 0.421 0.000 1.902 360 A HA -0.136 4.186 4.320 0.004 0.000 0.217 360 A C 2.092 179.798 177.584 0.204 0.000 1.181 360 A CA 1.502 53.767 52.037 0.380 0.000 0.623 360 A CB -0.915 18.248 19.000 0.273 0.000 0.818 360 A HN 0.461 nan 8.150 nan 0.000 0.443 361 I N -1.949 118.709 120.570 0.148 0.000 2.226 361 I HA -0.229 3.943 4.170 0.004 0.000 0.245 361 I C 2.243 178.394 176.117 0.057 0.000 1.100 361 I CA 1.218 62.505 61.300 -0.023 0.000 1.374 361 I CB -0.397 37.506 38.000 -0.161 0.000 1.057 361 I HN 0.254 nan 8.210 nan 0.000 0.413 362 F N 1.044 121.119 119.950 0.208 0.000 2.161 362 F HA -0.263 4.266 4.527 0.003 0.000 0.300 362 F C 2.734 178.623 175.800 0.148 0.000 1.089 362 F CA 1.707 59.864 58.000 0.260 0.000 1.282 362 F CB -0.722 38.478 39.000 0.333 0.000 1.010 362 F HN 0.143 nan 8.300 nan 0.000 0.485 363 Q N -0.058 119.911 119.800 0.282 0.000 2.123 363 Q HA -0.169 4.173 4.340 0.004 0.000 0.199 363 Q C 1.559 177.575 176.000 0.028 0.000 0.966 363 Q CA 1.566 57.434 55.803 0.108 0.000 0.845 363 Q CB -0.076 28.701 28.738 0.065 0.000 0.907 363 Q HN 0.228 nan 8.270 nan 0.000 0.439 364 D N 0.365 120.776 120.400 0.019 0.000 2.310 364 D HA -0.091 4.552 4.640 0.004 0.000 0.212 364 D C 1.672 177.894 176.300 -0.131 0.000 0.965 364 D CA 0.625 54.597 54.000 -0.046 0.000 0.879 364 D CB 0.116 40.882 40.800 -0.057 0.000 0.921 364 D HN 0.345 nan 8.370 nan 0.000 0.510 365 L N -0.523 120.575 121.223 -0.210 0.000 2.291 365 L HA 0.035 4.377 4.340 0.004 0.000 0.214 365 L C 1.816 178.271 176.870 -0.692 0.000 1.120 365 L CA 0.797 55.324 54.840 -0.522 0.000 0.799 365 L CB -0.155 41.451 42.059 -0.755 0.000 0.925 365 L HN 0.149 nan 8.230 nan 0.000 0.446 366 G N -1.085 107.505 108.800 -0.350 0.000 2.176 366 G HA2 -0.315 3.647 3.960 0.004 0.000 0.253 366 G HA3 -0.315 3.647 3.960 0.004 0.000 0.253 366 G C 0.608 175.472 174.900 -0.061 0.000 0.979 366 G CA 0.332 45.350 45.100 -0.136 0.000 0.641 366 G HN 0.205 nan 8.290 nan 0.000 0.530 367 F N -0.199 119.561 119.950 -0.317 0.000 2.293 367 F HA 0.366 4.895 4.527 0.003 0.000 0.297 367 F C 1.336 176.744 175.800 -0.653 0.000 1.089 367 F CA 0.058 57.600 58.000 -0.765 0.000 1.377 367 F CB -0.494 37.781 39.000 -1.209 0.000 1.051 367 F HN 0.295 nan 8.300 nan 0.000 0.511 368 Y N -1.543 118.942 120.300 0.307 0.000 2.669 368 Y HA 0.548 5.101 4.550 0.004 0.000 0.335 368 Y C -0.287 175.536 175.900 -0.129 0.000 1.116 368 Y CA -1.907 56.319 58.100 0.210 0.000 1.081 368 Y CB 0.900 39.367 38.460 0.012 0.000 1.297 368 Y HN -0.291 nan 8.280 nan 0.000 0.484 369 Q N 1.199 120.872 119.800 -0.211 0.000 2.310 369 Q HA 0.782 5.124 4.340 0.004 0.000 0.270 369 Q C -1.316 174.471 176.000 -0.355 0.000 1.025 369 Q CA -0.847 54.602 55.803 -0.591 0.000 0.772 369 Q CB 1.703 29.647 28.738 -1.324 0.000 1.253 369 Q HN 0.870 nan 8.270 nan 0.000 0.450 370 A N 2.948 125.522 122.820 -0.410 0.000 2.371 370 A HA 0.234 4.556 4.320 0.004 0.000 0.257 370 A C -0.438 176.753 177.584 -0.655 0.000 1.089 370 A CA -0.287 51.392 52.037 -0.597 0.000 0.794 370 A CB 0.623 19.045 19.000 -0.963 0.000 1.029 370 A HN 0.778 nan 8.150 nan 0.000 0.488 371 D N 1.986 122.081 120.400 -0.508 0.000 2.505 371 D HA 0.335 4.978 4.640 0.004 0.000 0.242 371 D C 0.077 176.202 176.300 -0.292 0.000 1.136 371 D CA -0.459 53.352 54.000 -0.315 0.000 0.954 371 D CB -0.420 40.261 40.800 -0.198 0.000 1.002 371 D HN 0.312 nan 8.370 nan 0.000 0.512 372 F N 0.994 120.903 119.950 -0.069 0.000 2.373 372 F HA -0.143 4.386 4.527 0.003 0.000 0.300 372 F C 2.499 178.264 175.800 -0.058 0.000 1.080 372 F CA 0.536 58.502 58.000 -0.057 0.000 1.417 372 F CB -0.380 38.594 39.000 -0.044 0.000 1.070 372 F HN 0.272 nan 8.300 nan 0.000 0.546 373 S N -0.509 115.238 115.700 0.078 0.000 2.447 373 S HA -0.129 4.343 4.470 0.004 0.000 0.233 373 S C 1.681 176.277 174.600 -0.006 0.000 1.006 373 S CA 0.943 59.161 58.200 0.031 0.000 0.957 373 S CB -0.211 62.992 63.200 0.005 0.000 0.773 373 S HN 0.415 nan 8.310 nan 0.000 0.507 374 K N 1.115 121.488 120.400 -0.045 0.000 2.387 374 K HA 0.326 4.648 4.320 0.004 0.000 0.198 374 K C 0.310 176.859 176.600 -0.085 0.000 1.022 374 K CA -0.194 56.045 56.287 -0.080 0.000 1.128 374 K CB 0.389 32.810 32.500 -0.131 0.000 0.853 374 K HN 0.236 nan 8.250 nan 0.000 0.523 375 A N 2.091 124.897 122.820 -0.023 0.000 2.477 375 A HA 0.039 4.361 4.320 0.004 0.000 0.246 375 A C -0.063 177.526 177.584 0.009 0.000 1.078 375 A CA 0.029 52.078 52.037 0.019 0.000 0.770 375 A CB 0.169 19.254 19.000 0.143 0.000 1.011 375 A HN 0.223 nan 8.150 nan 0.000 0.494 376 E N 0.809 121.022 120.200 0.022 0.000 2.349 376 E HA 0.390 4.742 4.350 0.004 0.000 0.265 376 E C -0.643 175.927 176.600 -0.050 0.000 1.064 376 E CA -0.619 55.767 56.400 -0.024 0.000 0.886 376 E CB 1.286 30.987 29.700 0.001 0.000 1.036 376 E HN 0.429 nan 8.360 nan 0.000 0.413 377 V N 2.800 122.624 119.914 -0.149 0.000 2.607 377 V HA 0.211 4.333 4.120 0.004 0.000 0.289 377 V C 0.036 175.999 176.094 -0.218 0.000 1.053 377 V CA -0.225 61.988 62.300 -0.145 0.000 0.996 377 V CB 1.158 32.901 31.823 -0.132 0.000 0.995 377 V HN 0.647 nan 8.190 nan 0.000 0.476 378 M N 6.569 126.138 119.600 -0.051 0.000 2.046 378 M HA 0.391 4.873 4.480 0.004 0.000 0.309 378 M C -2.167 174.184 176.300 0.085 0.000 0.935 378 M CA -1.875 53.487 55.300 0.103 0.000 0.915 378 M CB 2.345 35.077 32.600 0.220 0.000 1.474 378 M HN 0.335 nan 8.290 nan 0.000 0.415 379 P HA -0.165 nan 4.420 nan 0.000 0.218 379 P C -0.180 177.160 177.300 0.067 0.000 1.148 379 P CA 1.021 64.159 63.100 0.063 0.000 0.822 379 P CB -0.058 31.693 31.700 0.085 0.000 0.784 380 W N 1.191 122.483 121.300 -0.013 0.000 2.417 380 W HA 0.108 4.770 4.660 0.003 0.000 0.332 380 W C 0.820 177.282 176.519 -0.095 0.000 1.413 380 W CA 1.498 58.806 57.345 -0.062 0.000 1.299 380 W CB -0.576 28.879 29.460 -0.007 0.000 1.304 380 W HN 0.369 nan 8.180 nan 0.000 0.565 381 G N 3.886 112.229 108.800 -0.763 0.000 2.175 381 G HA2 -0.372 3.590 3.960 0.004 0.000 0.265 381 G HA3 -0.372 3.590 3.960 0.004 0.000 0.265 381 G C 0.412 175.143 174.900 -0.283 0.000 0.979 381 G CA 0.448 45.129 45.100 -0.697 0.000 0.663 381 G HN 0.659 nan 8.290 nan 0.000 0.533 382 Q N 0.227 119.894 119.800 -0.221 0.000 2.286 382 Q HA 0.380 4.722 4.340 0.004 0.000 0.267 382 Q C 1.014 176.947 176.000 -0.112 0.000 1.028 382 Q CA 0.379 56.091 55.803 -0.151 0.000 0.901 382 Q CB -0.248 28.427 28.738 -0.104 0.000 1.183 382 Q HN 0.516 nan 8.270 nan 0.000 0.392 383 N N 1.982 120.644 118.700 -0.063 0.000 2.735 383 N HA -0.303 4.439 4.740 0.004 0.000 0.248 383 N C 0.071 175.597 175.510 0.026 0.000 1.083 383 N CA 0.301 53.347 53.050 -0.006 0.000 0.703 383 N CB -0.717 37.763 38.487 -0.012 0.000 1.005 383 N HN 0.668 nan 8.380 nan 0.000 0.550 384 A N 0.253 123.067 122.820 -0.010 0.000 2.119 384 A HA 0.456 4.778 4.320 0.004 0.000 0.216 384 A C 1.503 179.247 177.584 0.267 0.000 1.152 384 A CA 1.422 53.457 52.037 -0.003 0.000 0.708 384 A CB -0.176 18.421 19.000 -0.672 0.000 0.805 384 A HN 1.162 nan 8.150 nan 0.000 0.460 385 G N -2.726 106.197 108.800 0.205 0.000 2.712 385 G HA2 -0.163 3.799 3.960 0.004 0.000 0.683 385 G HA3 -0.163 3.799 3.960 0.004 0.000 0.683 385 G C 0.515 175.545 174.900 0.216 0.000 1.320 385 G CA -0.499 44.729 45.100 0.213 0.000 0.847 385 G HN 0.627 nan 8.290 nan 0.000 0.553 386 c N 0.738 119.429 118.600 0.153 0.000 2.435 386 c HA 0.226 4.798 4.570 0.004 0.000 0.279 386 c C 3.439 177.601 174.090 0.121 0.000 1.321 386 c CA 1.919 58.304 56.329 0.094 0.000 1.752 386 c CB -1.583 40.957 42.510 0.050 0.000 1.959 386 c HN 1.496 nan 8.230 nan 0.000 0.500 387 A N 0.258 123.212 122.820 0.223 0.000 1.978 387 A HA -0.224 4.099 4.320 0.004 0.000 0.220 387 A C 1.878 179.694 177.584 0.387 0.000 1.170 387 A CA 1.621 53.841 52.037 0.304 0.000 0.636 387 A CB -0.797 18.422 19.000 0.366 0.000 0.810 387 A HN 0.552 nan 8.150 nan 0.000 0.448 388 F N 0.342 120.366 119.950 0.123 0.000 2.171 388 F HA -0.075 4.454 4.527 0.004 0.000 0.300 388 F C 1.683 177.303 175.800 -0.301 0.000 1.090 388 F CA 1.610 59.350 58.000 -0.434 0.000 1.293 388 F CB -0.208 38.385 39.000 -0.679 0.000 1.013 388 F HN 0.147 nan 8.300 nan 0.000 0.486 389 L N -0.703 120.321 121.223 -0.332 0.000 2.375 389 L HA -0.007 4.335 4.340 0.004 0.000 0.215 389 L C 2.243 178.983 176.870 -0.217 0.000 1.108 389 L CA 1.236 55.833 54.840 -0.404 0.000 0.830 389 L CB -0.738 41.117 42.059 -0.341 0.000 0.959 389 L HN 0.232 nan 8.230 nan 0.000 0.457 390 T N -4.421 110.072 114.554 -0.102 0.000 3.040 390 T HA 0.173 4.525 4.350 0.004 0.000 0.252 390 T C 0.911 175.610 174.700 -0.002 0.000 1.064 390 T CA -0.170 61.906 62.100 -0.040 0.000 1.110 390 T CB 0.013 68.877 68.868 -0.008 0.000 0.921 390 T HN 0.047 nan 8.240 nan 0.000 0.480 391 N N 1.171 119.894 118.700 0.038 0.000 2.483 391 N HA 0.446 5.188 4.740 0.004 0.000 0.285 391 N C -0.657 174.899 175.510 0.077 0.000 1.210 391 N CA -0.784 52.321 53.050 0.093 0.000 0.931 391 N CB 1.079 39.672 38.487 0.176 0.000 1.220 391 N HN 0.259 nan 8.380 nan 0.000 0.542 392 K N 0.192 120.665 120.400 0.121 0.000 2.319 392 K HA 0.057 4.380 4.320 0.004 0.000 0.265 392 K C 1.165 177.774 176.600 0.015 0.000 1.000 392 K CA -0.280 56.078 56.287 0.118 0.000 0.943 392 K CB 0.438 33.096 32.500 0.264 0.000 0.950 392 K HN 0.746 nan 8.250 nan 0.000 0.485 393 c N 1.037 119.430 118.600 -0.345 0.000 2.432 393 c HA 0.113 4.685 4.570 0.004 0.000 0.280 393 c C 0.968 174.841 174.090 -0.363 0.000 1.353 393 c CA -0.151 55.816 56.329 -0.602 0.000 1.766 393 c CB -0.661 40.873 42.510 -1.626 0.000 1.924 393 c HN 0.749 nan 8.230 nan 0.000 0.509 394 M N 0.189 119.560 119.600 -0.383 0.000 2.520 394 M HA 0.557 5.039 4.480 0.004 0.000 0.280 394 M C -2.245 174.062 176.300 0.011 0.000 1.232 394 M CA -0.137 55.051 55.300 -0.187 0.000 0.892 394 M CB 2.163 34.558 32.600 -0.342 0.000 1.728 394 M HN 0.115 nan 8.290 nan 0.000 0.475 395 E N 2.176 122.377 120.200 0.003 0.000 2.274 395 E HA 0.324 4.676 4.350 0.004 0.000 0.269 395 E C -1.388 175.219 176.600 0.011 0.000 0.891 395 E CA 0.111 56.538 56.400 0.045 0.000 0.784 395 E CB 1.203 30.931 29.700 0.046 0.000 1.225 395 E HN 0.573 nan 8.360 nan 0.000 0.412 396 Q N 2.740 122.558 119.800 0.029 0.000 2.451 396 Q HA -0.237 4.105 4.340 0.004 0.000 0.305 396 Q C -0.164 175.855 176.000 0.032 0.000 1.345 396 Q CA 1.232 57.059 55.803 0.041 0.000 0.854 396 Q CB -2.361 26.398 28.738 0.037 0.000 1.162 396 Q HN 0.803 nan 8.270 nan 0.000 0.440 397 S N -3.769 111.917 115.700 -0.024 0.000 2.981 397 S HA -0.204 4.269 4.470 0.004 0.000 0.274 397 S C 0.316 174.895 174.600 -0.036 0.000 1.297 397 S CA 1.057 59.235 58.200 -0.035 0.000 1.266 397 S CB -0.735 62.570 63.200 0.175 0.000 1.542 397 S HN 0.349 nan 8.310 nan 0.000 0.674 398 V N 1.638 121.528 119.914 -0.040 0.000 2.384 398 V HA 0.682 4.805 4.120 0.004 0.000 0.287 398 V C 0.357 176.423 176.094 -0.047 0.000 1.020 398 V CA -0.185 62.098 62.300 -0.028 0.000 0.850 398 V CB 1.773 33.584 31.823 -0.021 0.000 0.987 398 V HN 0.352 nan 8.190 nan 0.000 0.436 399 T N 2.628 117.167 114.554 -0.025 0.000 2.925 399 T HA 0.272 4.624 4.350 0.004 0.000 0.285 399 T C 0.509 175.146 174.700 -0.106 0.000 1.021 399 T CA -0.250 61.852 62.100 0.003 0.000 1.042 399 T CB 1.838 70.806 68.868 0.167 0.000 1.037 399 T HN 0.810 nan 8.240 nan 0.000 0.481 400 Q N 2.177 121.783 119.800 -0.324 0.000 2.392 400 Q HA 0.125 4.467 4.340 0.004 0.000 0.203 400 Q C -0.531 174.959 176.000 -0.850 0.000 0.917 400 Q CA 0.259 55.598 55.803 -0.774 0.000 0.939 400 Q CB 0.408 28.301 28.738 -1.408 0.000 1.063 400 Q HN 0.666 nan 8.270 nan 0.000 0.516 401 W N 0.490 121.842 121.300 0.086 0.000 2.423 401 W HA 0.315 4.977 4.660 0.003 0.000 0.286 401 W C -2.582 173.928 176.519 -0.015 0.000 1.001 401 W CA -1.788 55.558 57.345 0.002 0.000 1.643 401 W CB 0.986 30.418 29.460 -0.046 0.000 1.593 401 W HN 0.065 nan 8.180 nan 0.000 0.403 402 P HA -0.163 nan 4.420 nan 0.000 0.220 402 P C 1.689 179.004 177.300 0.024 0.000 1.148 402 P CA 2.088 65.229 63.100 0.069 0.000 0.803 402 P CB 0.286 32.005 31.700 0.032 0.000 0.782 403 A N -1.772 121.034 122.820 -0.023 0.000 2.066 403 A HA -0.071 4.251 4.320 0.004 0.000 0.218 403 A C 2.011 179.482 177.584 -0.189 0.000 1.157 403 A CA 1.378 53.370 52.037 -0.074 0.000 0.670 403 A CB -0.954 17.997 19.000 -0.082 0.000 0.804 403 A HN 0.151 nan 8.150 nan 0.000 0.453 404 M N -2.441 116.921 119.600 -0.397 0.000 2.730 404 M HA 0.303 4.786 4.480 0.004 0.000 0.258 404 M C -0.720 175.173 176.300 -0.679 0.000 1.279 404 M CA 0.369 55.148 55.300 -0.868 0.000 1.183 404 M CB 0.534 31.977 32.600 -1.928 0.000 1.291 404 M HN 0.268 nan 8.290 nan 0.000 0.518 405 F N 0.665 120.670 119.950 0.092 0.000 2.495 405 F HA 0.444 4.973 4.527 0.004 0.000 0.327 405 F C 0.158 176.023 175.800 0.109 0.000 1.103 405 F CA -1.918 56.160 58.000 0.129 0.000 0.949 405 F CB 0.872 39.933 39.000 0.101 0.000 1.142 405 F HN 0.140 nan 8.300 nan 0.000 0.457 406 c N 1.530 120.312 118.600 0.303 0.000 2.562 406 c HA 0.891 5.463 4.570 0.004 0.000 0.332 406 c C -0.451 173.805 174.090 0.276 0.000 1.201 406 c CA -0.766 55.700 56.329 0.228 0.000 1.803 406 c CB 1.170 43.790 42.510 0.184 0.000 2.328 406 c HN 0.888 nan 8.230 nan 0.000 0.500 413 I N 2.672 123.216 120.570 -0.043 0.000 2.452 413 I HA 0.317 4.489 4.170 0.004 0.000 0.287 413 I C 0.790 176.964 176.117 0.095 0.000 1.079 413 I CA 0.378 61.745 61.300 0.111 0.000 1.387 413 I CB 0.620 38.740 38.000 0.199 0.000 1.404 413 I HN 0.635 nan 8.210 nan 0.000 0.522 414 R N 4.334 124.889 120.500 0.091 0.000 2.905 414 R HA 0.603 4.946 4.340 0.004 0.000 0.260 414 R C -1.388 174.966 176.300 0.091 0.000 1.086 414 R CA -0.781 55.369 56.100 0.084 0.000 0.978 414 R CB 1.791 32.120 30.300 0.048 0.000 1.215 414 R HN 0.495 nan 8.270 nan 0.000 0.480 415 c N 2.287 120.942 118.600 0.091 0.000 2.307 415 c HA 0.375 4.947 4.570 0.004 0.000 0.340 415 c C -2.044 172.081 174.090 0.057 0.000 1.275 415 c CA -1.458 54.920 56.329 0.082 0.000 1.811 415 c CB 0.405 42.970 42.510 0.092 0.000 2.372 415 c HN 0.487 nan 8.230 nan 0.000 0.531 416 P HA 0.069 nan 4.420 nan 0.000 0.268 416 P C 1.094 178.419 177.300 0.041 0.000 1.208 416 P CA 0.312 63.424 63.100 0.020 0.000 0.777 416 P CB 0.455 32.144 31.700 -0.018 0.000 0.875 417 T N -2.021 112.571 114.554 0.064 0.000 2.849 417 T HA -0.195 4.157 4.350 0.004 0.000 0.270 417 T C 1.660 176.400 174.700 0.066 0.000 1.066 417 T CA 1.656 63.822 62.100 0.111 0.000 1.130 417 T CB -1.078 67.936 68.868 0.244 0.000 0.864 417 T HN 0.465 nan 8.240 nan 0.000 0.481 418 S N 1.605 117.295 115.700 -0.017 0.000 2.453 418 S HA -0.011 4.461 4.470 0.004 0.000 0.231 418 S C 1.296 175.890 174.600 -0.010 0.000 1.005 418 S CA 0.434 58.594 58.200 -0.067 0.000 0.949 418 S CB -0.602 62.512 63.200 -0.144 0.000 0.774 418 S HN 0.642 nan 8.310 nan 0.000 0.510 419 R N -0.398 120.111 120.500 0.014 0.000 3.953 419 R HA -0.129 4.213 4.340 0.004 0.000 0.340 419 R C 0.508 176.822 176.300 0.023 0.000 1.195 419 R CA 1.031 57.149 56.100 0.029 0.000 0.929 419 R CB -2.465 27.852 30.300 0.029 0.000 1.402 419 R HN 0.472 nan 8.270 nan 0.000 0.540 420 L N 0.031 121.258 121.223 0.007 0.000 2.492 420 L HA 0.033 4.375 4.340 0.004 0.000 0.223 420 L C 1.016 177.914 176.870 0.048 0.000 1.132 420 L CA 0.987 55.836 54.840 0.014 0.000 0.850 420 L CB 0.028 42.077 42.059 -0.018 0.000 0.966 420 L HN 0.391 nan 8.230 nan 0.000 0.454 421 S N -1.879 113.857 115.700 0.060 0.000 2.655 421 S HA 0.464 4.936 4.470 0.004 0.000 0.266 421 S C -0.881 173.791 174.600 0.119 0.000 1.149 421 S CA -1.000 57.261 58.200 0.102 0.000 0.818 421 S CB 1.168 64.423 63.200 0.091 0.000 1.130 421 S HN -0.050 nan 8.310 nan 0.000 0.476 422 L N 0.894 122.226 121.223 0.182 0.000 2.399 422 L HA 0.787 5.129 4.340 0.004 0.000 0.266 422 L C 0.947 177.920 176.870 0.172 0.000 1.114 422 L CA 0.052 55.031 54.840 0.231 0.000 0.804 422 L CB 1.059 43.325 42.059 0.344 0.000 1.146 422 L HN 1.127 nan 8.230 nan 0.000 0.451 423 G N 0.419 109.238 108.800 0.033 0.000 2.706 423 G HA2 0.805 4.767 3.960 0.004 0.000 0.307 423 G HA3 0.805 4.767 3.960 0.004 0.000 0.307 423 G C -2.114 172.527 174.900 -0.433 0.000 1.307 423 G CA 0.062 44.946 45.100 -0.360 0.000 0.790 423 G HN 0.850 nan 8.290 nan 0.000 0.503 424 A N -1.793 120.745 122.820 -0.470 0.000 2.610 424 A HA 0.573 4.895 4.320 0.004 0.000 0.291 424 A C -0.532 176.973 177.584 -0.130 0.000 1.086 424 A CA -0.145 51.743 52.037 -0.248 0.000 0.677 424 A CB 0.967 19.811 19.000 -0.260 0.000 1.278 424 A HN 1.961 nan 8.150 nan 0.000 0.414 425 c N 1.475 120.059 118.600 -0.027 0.000 2.638 425 c HA 0.486 5.058 4.570 0.004 0.000 0.410 425 c C 1.244 175.357 174.090 0.038 0.000 1.404 425 c CA 0.801 57.156 56.329 0.043 0.000 1.651 425 c CB -1.440 41.125 42.510 0.092 0.000 2.495 425 c HN 1.187 nan 8.230 nan 0.000 0.606 426 G N 5.936 114.773 108.800 0.062 0.000 2.393 426 G HA2 0.530 4.492 3.960 0.004 0.000 0.311 426 G HA3 0.530 4.492 3.960 0.004 0.000 0.311 426 G C -0.815 174.158 174.900 0.122 0.000 1.067 426 G CA -0.090 45.049 45.100 0.064 0.000 1.000 426 G HN 0.812 nan 8.290 nan 0.000 0.422 427 V N 2.460 122.422 119.914 0.081 0.000 2.686 427 V HA 0.735 4.857 4.120 0.004 0.000 0.306 427 V C 0.221 176.320 176.094 0.008 0.000 1.065 427 V CA -0.600 61.737 62.300 0.062 0.000 0.894 427 V CB 1.836 33.629 31.823 -0.051 0.000 1.004 427 V HN 1.028 nan 8.190 nan 0.000 0.424 428 T N 1.690 116.267 114.554 0.037 0.000 2.742 428 T HA 0.779 5.131 4.350 0.004 0.000 0.282 428 T C -0.633 174.035 174.700 -0.052 0.000 1.025 428 T CA -0.995 61.078 62.100 -0.044 0.000 1.020 428 T CB 2.121 70.921 68.868 -0.113 0.000 1.317 428 T HN 0.463 nan 8.240 nan 0.000 0.538 429 R N 0.316 120.736 120.500 -0.133 0.000 2.294 429 R HA 0.565 4.908 4.340 0.004 0.000 0.319 429 R C -1.328 174.845 176.300 -0.212 0.000 0.984 429 R CA -0.272 55.772 56.100 -0.094 0.000 0.861 429 R CB -0.091 30.161 30.300 -0.079 0.000 1.104 429 R HN 0.812 nan 8.270 nan 0.000 0.451 430 H N 4.056 123.087 119.070 -0.064 0.000 2.529 430 H HA 0.276 4.834 4.556 0.003 0.000 0.348 430 H C -1.433 173.852 175.328 -0.071 0.000 1.152 430 H CA -1.721 54.277 56.048 -0.082 0.000 1.202 430 H CB 1.567 31.239 29.762 -0.149 0.000 1.562 430 H HN 0.548 nan 8.280 nan 0.000 0.515 431 P HA 0.028 nan 4.420 nan 0.000 0.225 431 P C -0.008 177.292 177.300 0.001 0.000 1.148 431 P CA 0.994 64.097 63.100 0.005 0.000 0.779 431 P CB 0.723 32.422 31.700 -0.001 0.000 0.780 432 G N -0.030 108.771 108.800 0.001 0.000 3.391 432 G HA2 0.231 4.193 3.960 0.004 0.000 0.257 432 G HA3 0.231 4.193 3.960 0.004 0.000 0.257 432 G C -0.897 173.964 174.900 -0.066 0.000 3.853 432 G CA -0.709 44.373 45.100 -0.030 0.000 0.453 432 G HN 0.038 nan 8.290 nan 0.000 0.287 433 L N 1.822 122.987 121.223 -0.097 0.000 2.453 433 L HA 0.240 4.582 4.340 0.004 0.000 0.272 433 L C -1.536 175.211 176.870 -0.206 0.000 1.182 433 L CA -1.350 53.392 54.840 -0.164 0.000 0.858 433 L CB 0.790 42.735 42.059 -0.189 0.000 1.120 433 L HN 0.213 nan 8.230 nan 0.000 0.474 434 P HA 0.008 nan 4.420 nan 0.000 0.266 434 P C -1.886 175.041 177.300 -0.621 0.000 1.195 434 P CA -0.958 61.766 63.100 -0.626 0.000 0.768 434 P CB 0.145 31.090 31.700 -1.258 0.000 0.838 435 P HA -0.207 nan 4.420 nan 0.000 0.218 435 P C 1.011 178.166 177.300 -0.242 0.000 1.148 435 P CA 1.807 64.743 63.100 -0.274 0.000 0.822 435 P CB -0.383 31.230 31.700 -0.146 0.000 0.784 436 Y N -4.080 116.116 120.300 -0.174 0.000 2.571 436 Y HA 0.080 4.632 4.550 0.003 0.000 0.294 436 Y C 1.500 177.350 175.900 -0.084 0.000 1.141 436 Y CA -0.255 57.748 58.100 -0.163 0.000 1.308 436 Y CB -1.479 36.827 38.460 -0.257 0.000 1.002 436 Y HN -0.119 nan 8.280 nan 0.000 0.551 437 W N 1.831 122.920 121.300 -0.351 0.000 3.123 437 W HA 0.335 4.998 4.660 0.004 0.000 0.383 437 W C -0.394 175.550 176.519 -0.959 0.000 1.102 437 W CA -1.159 55.862 57.345 -0.540 0.000 1.865 437 W CB -0.340 28.970 29.460 -0.250 0.000 1.111 437 W HN 0.116 nan 8.180 nan 0.000 0.621 438 Q N 0.541 120.038 119.800 -0.505 0.000 2.360 438 Q HA 0.153 4.495 4.340 0.004 0.000 0.254 438 Q C -0.069 175.729 176.000 -0.338 0.000 0.975 438 Q CA -0.052 55.542 55.803 -0.349 0.000 0.912 438 Q CB 0.918 29.565 28.738 -0.152 0.000 1.212 438 Q HN 0.122 nan 8.270 nan 0.000 0.452 439 Y N 0.544 120.888 120.300 0.072 0.000 2.498 439 Y HA 0.207 4.759 4.550 0.004 0.000 0.259 439 Y C 0.128 175.899 175.900 -0.216 0.000 1.086 439 Y CA -0.362 57.675 58.100 -0.105 0.000 1.287 439 Y CB 0.573 38.888 38.460 -0.243 0.000 1.146 439 Y HN 0.443 nan 8.280 nan 0.000 0.523 440 F N 0.252 120.294 119.950 0.154 0.000 2.408 440 F HA 0.265 4.794 4.527 0.003 0.000 0.325 440 F C 1.821 177.658 175.800 0.063 0.000 1.082 440 F CA -0.421 57.644 58.000 0.109 0.000 1.032 440 F CB 0.922 39.981 39.000 0.100 0.000 1.259 440 F HN -0.140 nan 8.300 nan 0.000 0.503 441 T N -3.216 111.496 114.554 0.263 0.000 2.881 441 T HA -0.151 4.201 4.350 0.004 0.000 0.270 441 T C 0.432 175.206 174.700 0.123 0.000 1.068 441 T CA 0.834 63.023 62.100 0.147 0.000 1.131 441 T CB -0.282 68.656 68.868 0.117 0.000 0.871 441 T HN 0.423 nan 8.240 nan 0.000 0.479 442 D N 2.565 123.056 120.400 0.152 0.000 2.380 442 D HA 0.255 4.897 4.640 0.004 0.000 0.230 442 D C -2.026 174.327 176.300 0.088 0.000 1.154 442 D CA -2.691 51.359 54.000 0.083 0.000 0.859 442 D CB 1.744 42.566 40.800 0.037 0.000 1.045 442 D HN 0.017 nan 8.370 nan 0.000 0.495 443 P HA -0.021 nan 4.420 nan 0.000 0.228 443 P C 0.730 178.038 177.300 0.013 0.000 1.151 443 P CA 0.645 63.761 63.100 0.026 0.000 0.770 443 P CB 0.460 32.161 31.700 0.001 0.000 0.786 444 S N -1.447 114.265 115.700 0.020 0.000 2.503 444 S HA 0.140 4.613 4.470 0.004 0.000 0.215 444 S C 0.806 175.437 174.600 0.052 0.000 1.003 444 S CA 0.011 58.224 58.200 0.021 0.000 0.910 444 S CB -0.221 62.983 63.200 0.006 0.000 0.790 444 S HN 0.090 nan 8.310 nan 0.000 0.514 445 L N 1.752 122.989 121.223 0.024 0.000 2.395 445 L HA 0.656 4.998 4.340 0.004 0.000 0.269 445 L C 0.179 177.133 176.870 0.141 0.000 1.133 445 L CA -0.469 54.346 54.840 -0.041 0.000 0.812 445 L CB 0.857 42.675 42.059 -0.401 0.000 1.125 445 L HN 0.205 nan 8.230 nan 0.000 0.452 446 A N 1.237 124.180 122.820 0.204 0.000 2.515 446 A HA 0.626 4.948 4.320 0.004 0.000 0.292 446 A C -0.404 177.445 177.584 0.441 0.000 1.065 446 A CA -0.057 52.211 52.037 0.385 0.000 0.641 446 A CB 0.209 19.195 19.000 -0.023 0.000 1.306 446 A HN 0.738 nan 8.150 nan 0.000 0.441 447 G N -1.169 107.919 108.800 0.479 0.000 2.684 447 G HA2 0.523 4.485 3.960 0.004 0.000 0.255 447 G HA3 0.523 4.485 3.960 0.004 0.000 0.255 447 G C 0.977 176.124 174.900 0.412 0.000 1.219 447 G CA 0.371 45.702 45.100 0.387 0.000 0.901 447 G HN 1.970 nan 8.290 nan 0.000 0.548 448 V N -2.779 117.291 119.914 0.259 0.000 3.608 448 V HA 0.331 4.453 4.120 0.004 0.000 0.269 448 V C 1.018 177.165 176.094 0.088 0.000 1.245 448 V CA 0.888 63.321 62.300 0.222 0.000 1.138 448 V CB -0.022 31.865 31.823 0.106 0.000 0.841 448 V HN 0.538 nan 8.190 nan 0.000 0.451 449 S N -0.218 115.434 115.700 -0.080 0.000 2.482 449 S HA 0.781 5.253 4.470 0.004 0.000 0.303 449 S C 1.006 175.104 174.600 -0.836 0.000 1.091 449 S CA 0.043 58.036 58.200 -0.344 0.000 1.057 449 S CB 1.829 64.926 63.200 -0.170 0.000 1.031 449 S HN 0.644 nan 8.310 nan 0.000 0.485 450 A N 4.346 126.528 122.820 -1.064 0.000 2.014 450 A HA 0.155 4.477 4.320 0.004 0.000 0.218 450 A C 1.334 178.570 177.584 -0.580 0.000 1.163 450 A CA 0.936 52.225 52.037 -1.247 0.000 0.652 450 A CB -0.678 17.853 19.000 -0.781 0.000 0.808 450 A HN 0.795 nan 8.150 nan 0.000 0.449 451 F N -0.502 119.273 119.950 -0.291 0.000 2.216 451 F HA -0.086 4.443 4.527 0.003 0.000 0.300 451 F C 1.963 177.696 175.800 -0.110 0.000 1.085 451 F CA 0.814 58.734 58.000 -0.133 0.000 1.326 451 F CB -0.421 38.521 39.000 -0.096 0.000 1.027 451 F HN 0.135 nan 8.300 nan 0.000 0.497 452 M N -0.478 119.121 119.600 -0.002 0.000 2.505 452 M HA 0.077 4.559 4.480 0.004 0.000 0.230 452 M C -0.164 176.110 176.300 -0.042 0.000 1.153 452 M CA 0.277 55.599 55.300 0.037 0.000 0.997 452 M CB -1.108 31.535 32.600 0.071 0.000 1.606 452 M HN -0.029 nan 8.290 nan 0.000 0.481 453 D N 0.381 120.654 120.400 -0.211 0.000 2.837 453 D HA -0.243 4.399 4.640 0.004 0.000 0.230 453 D C -0.475 175.636 176.300 -0.315 0.000 1.152 453 D CA 0.693 54.494 54.000 -0.333 0.000 0.736 453 D CB -1.717 39.156 40.800 0.121 0.000 1.084 453 D HN 0.517 nan 8.370 nan 0.000 0.429 454 Y N -4.168 115.960 120.300 -0.286 0.000 4.409 454 Y HA -0.379 4.173 4.550 0.004 0.000 0.228 454 Y C 1.048 177.065 175.900 0.196 0.000 1.108 454 Y CA 0.529 58.562 58.100 -0.112 0.000 1.955 454 Y CB -2.180 36.085 38.460 -0.326 0.000 1.615 454 Y HN 0.328 nan 8.280 nan 0.000 0.665 455 c N 2.969 121.677 118.600 0.181 0.000 2.593 455 c HA 0.267 4.840 4.570 0.004 0.000 0.409 455 c C -1.169 173.070 174.090 0.248 0.000 1.304 455 c CA -1.121 55.215 56.329 0.012 0.000 2.007 455 c CB 0.282 42.670 42.510 -0.203 0.000 2.614 455 c HN 0.183 nan 8.230 nan 0.000 0.585 456 P HA 0.268 nan 4.420 nan 0.000 0.276 456 P C -0.529 177.019 177.300 0.414 0.000 1.264 456 P CA 0.491 63.824 63.100 0.387 0.000 0.769 456 P CB 0.623 32.631 31.700 0.513 0.000 0.840 457 V N 1.808 121.915 119.914 0.322 0.000 3.141 457 V HA 0.480 4.603 4.120 0.004 0.000 0.312 457 V C -0.137 176.049 176.094 0.154 0.000 1.157 457 V CA -1.224 61.241 62.300 0.276 0.000 1.041 457 V CB 1.844 33.832 31.823 0.276 0.000 1.071 457 V HN 0.120 nan 8.190 nan 0.000 0.441 458 V N 2.455 122.437 119.914 0.113 0.000 2.421 458 V HA 0.225 4.347 4.120 0.004 0.000 0.271 458 V C 0.320 176.408 176.094 -0.010 0.000 1.031 458 V CA 0.114 62.438 62.300 0.040 0.000 1.032 458 V CB 0.583 32.430 31.823 0.040 0.000 1.009 458 V HN 0.662 nan 8.190 nan 0.000 0.477 459 V N 8.868 128.750 119.914 -0.052 0.000 2.481 459 V HA 0.356 4.479 4.120 0.004 0.000 0.286 459 V C -1.813 174.189 176.094 -0.152 0.000 1.042 459 V CA -1.772 60.481 62.300 -0.078 0.000 0.928 459 V CB 1.797 33.586 31.823 -0.056 0.000 0.986 459 V HN 0.713 nan 8.190 nan 0.000 0.462 460 P HA 0.140 nan 4.420 nan 0.000 0.271 460 P C -1.105 176.156 177.300 -0.065 0.000 1.216 460 P CA -0.233 62.816 63.100 -0.083 0.000 0.776 460 P CB 0.435 32.122 31.700 -0.022 0.000 0.881 461 Y N 0.735 121.051 120.300 0.026 0.000 2.397 461 Y HA -0.018 4.534 4.550 0.003 0.000 0.335 461 Y C 2.322 178.228 175.900 0.010 0.000 1.213 461 Y CA 0.570 58.680 58.100 0.017 0.000 1.391 461 Y CB 0.068 38.539 38.460 0.019 0.000 1.293 461 Y HN 0.380 nan 8.280 nan 0.000 0.557 462 S N 0.611 116.426 115.700 0.191 0.000 2.370 462 S HA -0.176 4.296 4.470 0.004 0.000 0.226 462 S C 0.898 175.541 174.600 0.072 0.000 1.033 462 S CA 1.762 60.019 58.200 0.096 0.000 1.011 462 S CB -0.195 63.048 63.200 0.072 0.000 0.852 462 S HN 0.829 nan 8.310 nan 0.000 0.457 463 D N -0.175 120.269 120.400 0.073 0.000 2.643 463 D HA 0.213 4.855 4.640 0.004 0.000 0.244 463 D C 0.770 177.089 176.300 0.033 0.000 1.257 463 D CA -0.048 53.966 54.000 0.024 0.000 0.831 463 D CB -0.088 40.714 40.800 0.004 0.000 1.043 463 D HN 0.346 nan 8.370 nan 0.000 0.488 464 G N -0.166 108.707 108.800 0.121 0.000 3.393 464 G HA2 0.019 3.981 3.960 0.004 0.000 0.255 464 G HA3 0.019 3.981 3.960 0.004 0.000 0.255 464 G C 0.442 175.447 174.900 0.175 0.000 1.097 464 G CA -0.336 44.875 45.100 0.184 0.000 0.780 464 G HN 0.257 nan 8.290 nan 0.000 0.540 465 S N -0.469 115.291 115.700 0.099 0.000 2.546 465 S HA 0.013 4.486 4.470 0.004 0.000 0.290 465 S C 1.603 176.321 174.600 0.196 0.000 1.290 465 S CA -0.395 57.864 58.200 0.099 0.000 1.069 465 S CB 0.247 63.468 63.200 0.034 0.000 0.846 465 S HN 0.271 nan 8.310 nan 0.000 0.495 466 c N 3.430 122.166 118.600 0.226 0.000 2.500 466 c HA 0.062 4.634 4.570 0.004 0.000 0.273 466 c C 2.399 176.694 174.090 0.342 0.000 1.428 466 c CA 0.750 57.277 56.329 0.331 0.000 1.766 466 c CB -1.735 40.867 42.510 0.154 0.000 1.817 466 c HN 1.015 nan 8.230 nan 0.000 0.543 467 T N -1.071 113.595 114.554 0.186 0.000 3.105 467 T HA 0.087 4.439 4.350 0.004 0.000 0.253 467 T C 0.544 175.280 174.700 0.061 0.000 1.047 467 T CA -0.232 61.945 62.100 0.127 0.000 0.944 467 T CB -0.217 68.697 68.868 0.075 0.000 1.016 467 T HN 0.775 nan 8.240 nan 0.000 0.544 468 Q N 1.162 120.951 119.800 -0.019 0.000 2.471 468 Q HA 0.302 4.644 4.340 0.004 0.000 0.223 468 Q C -0.486 175.404 176.000 -0.182 0.000 1.045 468 Q CA -0.875 54.833 55.803 -0.157 0.000 0.956 468 Q CB 0.746 29.304 28.738 -0.301 0.000 1.249 468 Q HN 0.261 nan 8.270 nan 0.000 0.549 469 R N 0.167 120.569 120.500 -0.165 0.000 2.340 469 R HA 0.220 4.562 4.340 0.004 0.000 0.300 469 R C 0.891 177.084 176.300 -0.178 0.000 1.069 469 R CA 0.346 56.383 56.100 -0.106 0.000 0.984 469 R CB 0.751 31.012 30.300 -0.066 0.000 1.003 469 R HN 0.862 nan 8.270 nan 0.000 0.459 470 A N 2.387 125.180 122.820 -0.046 0.000 1.986 470 A HA -0.238 4.084 4.320 0.004 0.000 0.220 470 A C 2.119 179.690 177.584 -0.021 0.000 1.171 470 A CA 2.190 54.247 52.037 0.033 0.000 0.640 470 A CB -0.489 18.628 19.000 0.195 0.000 0.811 470 A HN 0.846 nan 8.150 nan 0.000 0.451 471 S N -0.094 115.591 115.700 -0.025 0.000 2.402 471 S HA -0.146 4.326 4.470 0.004 0.000 0.229 471 S C 1.423 175.989 174.600 -0.056 0.000 1.021 471 S CA 1.316 59.500 58.200 -0.027 0.000 0.974 471 S CB -0.402 62.787 63.200 -0.019 0.000 0.800 471 S HN 0.715 nan 8.310 nan 0.000 0.484 472 E N 1.509 121.654 120.200 -0.092 0.000 2.478 472 E HA 0.370 4.722 4.350 0.004 0.000 0.194 472 E C 0.732 177.254 176.600 -0.131 0.000 1.045 472 E CA 0.174 56.513 56.400 -0.101 0.000 0.868 472 E CB 0.041 29.679 29.700 -0.104 0.000 0.885 472 E HN 0.673 nan 8.360 nan 0.000 0.505 473 A N 1.300 124.011 122.820 -0.181 0.000 2.407 473 A HA 0.070 4.392 4.320 0.004 0.000 0.248 473 A C -0.394 177.169 177.584 -0.036 0.000 1.082 473 A CA -0.176 51.747 52.037 -0.190 0.000 0.785 473 A CB 0.003 18.807 19.000 -0.326 0.000 1.020 473 A HN 0.286 nan 8.150 nan 0.000 0.489 474 H N 1.321 120.345 119.070 -0.076 0.000 2.815 474 H HA 0.318 4.876 4.556 0.003 0.000 0.350 474 H C 1.338 176.672 175.328 0.009 0.000 1.080 474 H CA 0.742 56.773 56.048 -0.029 0.000 1.433 474 H CB 0.983 30.727 29.762 -0.030 0.000 1.432 474 H HN 0.730 nan 8.280 nan 0.000 0.592 475 A N 3.062 125.829 122.820 -0.088 0.000 1.948 475 A HA -0.249 4.073 4.320 0.004 0.000 0.220 475 A C 2.404 180.092 177.584 0.173 0.000 1.177 475 A CA 2.042 54.092 52.037 0.023 0.000 0.636 475 A CB -1.050 17.912 19.000 -0.065 0.000 0.815 475 A HN 0.814 nan 8.150 nan 0.000 0.449 476 S N -0.563 115.366 115.700 0.381 0.000 2.481 476 S HA 0.056 4.528 4.470 0.004 0.000 0.231 476 S C 1.653 176.471 174.600 0.363 0.000 0.996 476 S CA 1.141 59.545 58.200 0.339 0.000 0.942 476 S CB -0.467 62.923 63.200 0.317 0.000 0.768 476 S HN 0.481 nan 8.310 nan 0.000 0.520 477 L N 0.409 121.787 121.223 0.258 0.000 2.307 477 L HA 0.188 4.530 4.340 0.004 0.000 0.211 477 L C 2.366 179.194 176.870 -0.070 0.000 1.099 477 L CA 0.368 55.255 54.840 0.078 0.000 0.816 477 L CB -0.554 41.614 42.059 0.182 0.000 0.952 477 L HN 0.282 nan 8.230 nan 0.000 0.455 478 L N 0.857 122.116 121.223 0.061 0.000 2.013 478 L HA -0.162 4.180 4.340 0.004 0.000 0.212 478 L C -0.168 176.525 176.870 -0.295 0.000 1.073 478 L CA 1.482 56.314 54.840 -0.014 0.000 0.753 478 L CB -2.005 40.087 42.059 0.055 0.000 0.890 478 L HN 0.272 nan 8.230 nan 0.000 0.432 479 P HA -0.162 nan 4.420 nan 0.000 0.234 479 P C 0.628 177.603 177.300 -0.542 0.000 1.167 479 P CA 1.306 64.196 63.100 -0.351 0.000 0.763 479 P CB 0.018 31.675 31.700 -0.073 0.000 0.835 480 F N -3.064 116.551 119.950 -0.558 0.000 2.936 480 F HA 0.490 5.019 4.527 0.004 0.000 0.334 480 F C -0.429 175.311 175.800 -0.100 0.000 1.170 480 F CA -1.289 56.531 58.000 -0.301 0.000 1.104 480 F CB -0.522 38.503 39.000 0.042 0.000 1.216 480 F HN -0.323 nan 8.300 nan 0.000 0.518 481 N N 0.765 119.089 118.700 -0.627 0.000 2.312 481 N HA 0.646 5.388 4.740 0.004 0.000 0.296 481 N C -1.543 173.619 175.510 -0.581 0.000 1.193 481 N CA -0.546 52.096 53.050 -0.680 0.000 0.773 481 N CB 3.252 41.097 38.487 -1.070 0.000 1.435 481 N HN -0.081 nan 8.380 nan 0.000 0.484 482 V N 1.901 121.443 119.914 -0.620 0.000 2.540 482 V HA 0.538 4.660 4.120 0.004 0.000 0.302 482 V C -1.093 174.674 176.094 -0.544 0.000 1.035 482 V CA -0.628 61.431 62.300 -0.401 0.000 0.873 482 V CB 0.950 32.662 31.823 -0.184 0.000 0.992 482 V HN 0.452 nan 8.190 nan 0.000 0.428 483 F N 2.965 122.921 119.950 0.010 0.000 2.482 483 F HA 0.845 5.374 4.527 0.002 0.000 0.331 483 F C 0.425 176.236 175.800 0.019 0.000 1.115 483 F CA -0.263 57.742 58.000 0.008 0.000 0.955 483 F CB 2.173 41.173 39.000 0.001 0.000 1.136 483 F HN 0.642 nan 8.300 nan 0.000 0.452 484 S N 0.583 116.411 115.700 0.214 0.000 2.656 484 S HA 0.208 4.680 4.470 0.004 0.000 0.265 484 S C -0.469 174.203 174.600 0.120 0.000 1.110 484 S CA -0.926 57.358 58.200 0.139 0.000 0.821 484 S CB 1.057 64.325 63.200 0.113 0.000 1.099 484 S HN 0.387 nan 8.310 nan 0.000 0.471 485 D N 0.889 121.351 120.400 0.103 0.000 2.264 485 D HA 0.137 4.779 4.640 0.004 0.000 0.208 485 D C 1.787 178.142 176.300 0.091 0.000 0.966 485 D CA 1.556 55.615 54.000 0.099 0.000 0.864 485 D CB -0.335 40.536 40.800 0.119 0.000 0.933 485 D HN 0.708 nan 8.370 nan 0.000 0.499 486 A N 0.217 123.091 122.820 0.091 0.000 2.195 486 A HA 0.418 4.740 4.320 0.004 0.000 0.210 486 A C 1.259 178.882 177.584 0.065 0.000 1.165 486 A CA 0.275 52.356 52.037 0.073 0.000 0.806 486 A CB 0.049 19.102 19.000 0.089 0.000 0.847 486 A HN 0.148 nan 8.150 nan 0.000 0.482 487 A N 0.818 123.680 122.820 0.070 0.000 2.477 487 A HA 0.566 4.888 4.320 0.004 0.000 0.246 487 A C 0.337 177.944 177.584 0.039 0.000 1.078 487 A CA -0.023 52.041 52.037 0.046 0.000 0.770 487 A CB 0.196 19.219 19.000 0.038 0.000 1.011 487 A HN 0.336 nan 8.150 nan 0.000 0.494 488 R N 0.654 121.165 120.500 0.019 0.000 2.837 488 R HA 0.389 4.731 4.340 0.004 0.000 0.271 488 R C -1.078 175.236 176.300 0.024 0.000 0.993 488 R CA -0.636 55.474 56.100 0.016 0.000 0.931 488 R CB 1.194 31.485 30.300 -0.016 0.000 1.206 488 R HN 0.746 nan 8.270 nan 0.000 0.474 489 c N 3.606 122.231 118.600 0.042 0.000 2.482 489 c HA 0.489 5.061 4.570 0.004 0.000 0.378 489 c C -0.005 174.126 174.090 0.068 0.000 1.284 489 c CA -0.378 55.992 56.329 0.068 0.000 1.826 489 c CB -0.983 41.581 42.510 0.089 0.000 2.473 489 c HN 0.405 nan 8.230 nan 0.000 0.562 490 I N 5.964 126.582 120.570 0.080 0.000 2.441 490 I HA 0.369 4.541 4.170 0.004 0.000 0.295 490 I C 0.227 176.418 176.117 0.123 0.000 0.994 490 I CA -0.328 61.023 61.300 0.085 0.000 1.144 490 I CB 1.408 39.444 38.000 0.061 0.000 1.314 490 I HN 0.606 nan 8.210 nan 0.000 0.445 491 D N 3.922 124.397 120.400 0.126 0.000 2.357 491 D HA 0.603 5.245 4.640 0.004 0.000 0.242 491 D C 0.575 176.965 176.300 0.150 0.000 1.153 491 D CA 0.282 54.368 54.000 0.143 0.000 0.918 491 D CB 1.777 42.652 40.800 0.126 0.000 1.181 491 D HN 0.844 nan 8.370 nan 0.000 0.435 492 G N -1.475 107.407 108.800 0.136 0.000 2.321 492 G HA2 0.561 4.523 3.960 0.004 0.000 0.296 492 G HA3 0.561 4.523 3.960 0.004 0.000 0.296 492 G C -2.054 172.760 174.900 -0.143 0.000 1.287 492 G CA -0.184 44.923 45.100 0.012 0.000 0.846 492 G HN 0.587 nan 8.290 nan 0.000 0.508 493 A N -0.187 122.346 122.820 -0.478 0.000 2.530 493 A HA 0.865 5.187 4.320 0.004 0.000 0.279 493 A C -0.796 176.623 177.584 -0.274 0.000 1.109 493 A CA -0.320 51.459 52.037 -0.430 0.000 0.763 493 A CB -0.003 18.709 19.000 -0.480 0.000 1.257 493 A HN 2.118 nan 8.150 nan 0.000 0.424 494 F N -0.085 119.739 119.950 -0.211 0.000 2.789 494 F HA 0.904 5.434 4.527 0.005 0.000 0.319 494 F C -0.832 174.925 175.800 -0.072 0.000 1.168 494 F CA -1.199 56.710 58.000 -0.153 0.000 0.934 494 F CB 1.204 40.063 39.000 -0.235 0.000 1.375 494 F HN 0.269 nan 8.300 nan 0.000 0.480 495 R N 1.802 122.400 120.500 0.162 0.000 2.510 495 R HA 0.445 4.787 4.340 0.004 0.000 0.294 495 R C -3.095 173.251 176.300 0.075 0.000 1.056 495 R CA -1.953 54.123 56.100 -0.040 0.000 0.918 495 R CB 2.379 32.680 30.300 0.001 0.000 1.187 495 R HN 0.503 nan 8.270 nan 0.000 0.437 496 P HA 0.175 nan 4.420 nan 0.000 0.274 496 P C -0.767 176.424 177.300 -0.181 0.000 1.256 496 P CA -0.469 62.501 63.100 -0.216 0.000 0.795 496 P CB 1.113 32.572 31.700 -0.401 0.000 1.038 497 K N 0.626 120.927 120.400 -0.166 0.000 2.333 497 K HA 0.579 4.901 4.320 0.004 0.000 0.241 497 K C 0.034 176.590 176.600 -0.073 0.000 1.193 497 K CA -0.167 56.065 56.287 -0.092 0.000 1.142 497 K CB -0.170 32.285 32.500 -0.075 0.000 1.731 497 K HN 0.514 nan 8.250 nan 0.000 0.344 506 Y N 1.861 121.898 120.300 -0.437 0.000 2.383 506 Y HA 0.686 5.238 4.550 0.004 0.000 0.344 506 Y C 1.063 176.527 175.900 -0.727 0.000 0.986 506 Y CA -0.366 57.316 58.100 -0.695 0.000 1.175 506 Y CB 1.455 39.132 38.460 -1.305 0.000 1.152 506 Y HN 1.042 nan 8.280 nan 0.000 0.511 507 A N 2.555 125.242 122.820 -0.222 0.000 2.571 507 A HA 0.669 4.991 4.320 0.004 0.000 0.274 507 A C 0.622 178.289 177.584 0.139 0.000 1.196 507 A CA 0.319 52.312 52.037 -0.073 0.000 0.957 507 A CB -0.134 18.847 19.000 -0.032 0.000 1.150 507 A HN 0.858 nan 8.150 nan 0.000 0.539 508 G N -0.083 108.909 108.800 0.320 0.000 2.655 508 G HA2 0.606 4.568 3.960 0.004 0.000 0.296 508 G HA3 0.606 4.568 3.960 0.004 0.000 0.296 508 G C -1.544 173.737 174.900 0.636 0.000 1.485 508 G CA -0.190 45.165 45.100 0.426 0.000 0.869 508 G HN 1.031 nan 8.290 nan 0.000 0.540 509 L N -1.670 119.804 121.223 0.418 0.000 2.469 509 L HA 0.853 5.195 4.340 0.004 0.000 0.256 509 L C -0.406 176.512 176.870 0.080 0.000 1.006 509 L CA -1.343 53.688 54.840 0.319 0.000 0.832 509 L CB 1.005 43.203 42.059 0.233 0.000 1.421 509 L HN 0.524 nan 8.230 nan 0.000 0.410 510 c N 1.819 120.386 118.600 -0.055 0.000 2.325 510 c HA 0.913 5.485 4.570 0.004 0.000 0.347 510 c C 0.707 174.707 174.090 -0.150 0.000 1.263 510 c CA 0.076 56.339 56.329 -0.109 0.000 1.806 510 c CB -0.453 41.929 42.510 -0.214 0.000 2.405 510 c HN 1.009 nan 8.230 nan 0.000 0.537 511 A N 3.947 126.718 122.820 -0.082 0.000 2.414 511 A HA 0.571 4.893 4.320 0.004 0.000 0.306 511 A C -0.435 177.123 177.584 -0.044 0.000 1.054 511 A CA -0.600 51.388 52.037 -0.082 0.000 0.724 511 A CB 0.637 19.601 19.000 -0.059 0.000 1.267 511 A HN 0.911 nan 8.150 nan 0.000 0.418 512 N N 0.185 118.844 118.700 -0.069 0.000 2.492 512 N HA 0.373 5.115 4.740 0.004 0.000 0.262 512 N C -0.684 174.914 175.510 0.146 0.000 1.202 512 N CA 0.115 53.178 53.050 0.023 0.000 0.926 512 N CB 0.763 39.239 38.487 -0.019 0.000 1.078 512 N HN 0.379 nan 8.380 nan 0.000 0.454 513 V N 2.161 122.196 119.914 0.202 0.000 2.513 513 V HA 0.270 4.392 4.120 0.004 0.000 0.299 513 V C -0.176 176.064 176.094 0.244 0.000 1.035 513 V CA -0.622 61.816 62.300 0.230 0.000 0.889 513 V CB 1.662 33.526 31.823 0.067 0.000 0.988 513 V HN 0.644 nan 8.190 nan 0.000 0.440 514 Q N 2.753 122.695 119.800 0.237 0.000 2.339 514 Q HA 0.463 4.805 4.340 0.004 0.000 0.268 514 Q C -1.554 174.509 176.000 0.104 0.000 1.027 514 Q CA -0.415 55.404 55.803 0.028 0.000 0.759 514 Q CB 1.526 30.090 28.738 -0.290 0.000 1.244 514 Q HN 0.856 nan 8.270 nan 0.000 0.464 515 c N 2.987 121.627 118.600 0.067 0.000 2.273 515 c HA 0.348 4.920 4.570 0.004 0.000 0.328 515 c C -0.168 174.000 174.090 0.129 0.000 1.275 515 c CA -0.755 55.657 56.329 0.139 0.000 1.704 515 c CB 0.523 43.056 42.510 0.039 0.000 2.326 515 c HN 0.731 nan 8.230 nan 0.000 0.517 516 D N 1.857 122.366 120.400 0.183 0.000 2.456 516 D HA 0.168 4.810 4.640 0.004 0.000 0.219 516 D C 1.461 177.828 176.300 0.111 0.000 1.126 516 D CA -0.090 53.968 54.000 0.096 0.000 0.890 516 D CB 0.966 41.797 40.800 0.052 0.000 1.025 516 D HN 0.717 nan 8.370 nan 0.000 0.511 517 T N 0.555 115.168 114.554 0.099 0.000 2.962 517 T HA -0.099 4.253 4.350 0.004 0.000 0.270 517 T C 1.798 176.500 174.700 0.003 0.000 1.088 517 T CA 0.813 62.965 62.100 0.087 0.000 1.127 517 T CB -0.058 68.854 68.868 0.072 0.000 0.883 517 T HN 0.253 nan 8.240 nan 0.000 0.493 518 A N 1.758 124.574 122.820 -0.007 0.000 2.066 518 A HA 0.101 4.423 4.320 0.004 0.000 0.218 518 A C 2.431 179.985 177.584 -0.049 0.000 1.157 518 A CA 1.589 53.610 52.037 -0.027 0.000 0.670 518 A CB -0.696 18.292 19.000 -0.020 0.000 0.804 518 A HN 0.737 nan 8.150 nan 0.000 0.453 519 T N -5.976 108.541 114.554 -0.063 0.000 3.058 519 T HA 0.285 4.637 4.350 0.004 0.000 0.278 519 T C 0.504 175.101 174.700 -0.171 0.000 0.974 519 T CA 0.097 62.143 62.100 -0.090 0.000 0.893 519 T CB -0.111 68.721 68.868 -0.060 0.000 1.138 519 T HN 0.401 nan 8.240 nan 0.000 0.529 520 R N 1.834 122.176 120.500 -0.264 0.000 3.333 520 R HA -0.135 4.207 4.340 0.004 0.000 0.256 520 R C -0.359 175.600 176.300 -0.567 0.000 1.010 520 R CA 1.028 56.688 56.100 -0.734 0.000 0.680 520 R CB -2.563 27.276 30.300 -0.768 0.000 1.102 520 R HN 0.828 nan 8.270 nan 0.000 0.440 521 T N -2.542 111.961 114.554 -0.085 0.000 2.916 521 T HA 0.769 5.121 4.350 0.004 0.000 0.292 521 T C -0.511 174.404 174.700 0.358 0.000 1.064 521 T CA -0.805 61.365 62.100 0.117 0.000 1.011 521 T CB 2.246 71.112 68.868 -0.003 0.000 1.152 521 T HN 0.340 nan 8.240 nan 0.000 0.510 522 Y N -1.344 119.061 120.300 0.175 0.000 2.638 522 Y HA 0.804 5.355 4.550 0.003 0.000 0.335 522 Y C -0.883 175.080 175.900 0.104 0.000 1.155 522 Y CA -1.186 57.000 58.100 0.143 0.000 1.046 522 Y CB 1.077 39.624 38.460 0.145 0.000 1.303 522 Y HN 1.019 nan 8.280 nan 0.000 0.460 523 S N 0.966 116.776 115.700 0.184 0.000 2.599 523 S HA 0.891 5.363 4.470 0.004 0.000 0.287 523 S C -0.990 173.831 174.600 0.369 0.000 1.105 523 S CA -0.279 58.010 58.200 0.148 0.000 0.899 523 S CB 1.578 64.869 63.200 0.153 0.000 1.100 523 S HN 1.659 nan 8.310 nan 0.000 0.482 524 V N -1.193 118.880 119.914 0.264 0.000 2.914 524 V HA 0.724 4.846 4.120 0.004 0.000 0.314 524 V C -0.939 175.121 176.094 -0.058 0.000 1.084 524 V CA -0.741 61.672 62.300 0.187 0.000 0.963 524 V CB 1.591 33.498 31.823 0.141 0.000 1.025 524 V HN 1.096 nan 8.190 nan 0.000 0.432 525 Q N 2.544 122.156 119.800 -0.314 0.000 2.363 525 Q HA 0.630 4.972 4.340 0.004 0.000 0.265 525 Q C -0.691 175.153 176.000 -0.259 0.000 1.032 525 Q CA -0.621 54.883 55.803 -0.497 0.000 0.746 525 Q CB 2.016 30.087 28.738 -1.112 0.000 1.237 525 Q HN 1.178 nan 8.270 nan 0.000 0.475 526 V N 0.412 120.235 119.914 -0.152 0.000 3.170 526 V HA 0.355 4.477 4.120 0.004 0.000 0.309 526 V C 0.322 176.423 176.094 0.012 0.000 1.071 526 V CA -0.750 61.515 62.300 -0.057 0.000 1.063 526 V CB 1.174 32.963 31.823 -0.057 0.000 1.123 526 V HN 0.837 nan 8.190 nan 0.000 0.464 527 H N 1.065 120.155 119.070 0.034 0.000 2.964 527 H HA 0.284 4.843 4.556 0.005 0.000 0.328 527 H C 1.279 176.617 175.328 0.017 0.000 1.030 527 H CA 1.600 57.643 56.048 -0.008 0.000 1.445 527 H CB 0.724 30.461 29.762 -0.041 0.000 1.449 527 H HN 1.397 nan 8.280 nan 0.000 0.581 528 G N 3.598 112.119 108.800 -0.466 0.000 2.175 528 G HA2 -0.271 3.691 3.960 0.004 0.000 0.244 528 G HA3 -0.271 3.691 3.960 0.004 0.000 0.244 528 G C 0.286 175.111 174.900 -0.125 0.000 0.982 528 G CA 0.407 45.349 45.100 -0.264 0.000 0.641 528 G HN 0.779 nan 8.290 nan 0.000 0.527 529 S N -0.277 115.356 115.700 -0.113 0.000 2.489 529 S HA 0.554 5.026 4.470 0.004 0.000 0.291 529 S C 1.079 175.617 174.600 -0.104 0.000 1.151 529 S CA 0.384 58.534 58.200 -0.083 0.000 1.082 529 S CB 1.314 64.467 63.200 -0.079 0.000 1.019 529 S HN 0.432 nan 8.310 nan 0.000 0.492 530 N N 3.507 122.169 118.700 -0.064 0.000 2.376 530 N HA 0.048 4.791 4.740 0.004 0.000 0.177 530 N C -0.210 175.291 175.510 -0.015 0.000 1.024 530 N CA 0.947 53.972 53.050 -0.042 0.000 0.893 530 N CB 0.268 38.743 38.487 -0.020 0.000 0.980 530 N HN 0.607 nan 8.380 nan 0.000 0.439 531 D N -1.546 118.848 120.400 -0.010 0.000 2.533 531 D HA 0.148 4.790 4.640 0.004 0.000 0.247 531 D C -0.971 175.343 176.300 0.024 0.000 1.056 531 D CA -0.486 53.554 54.000 0.067 0.000 1.054 531 D CB 0.762 41.611 40.800 0.080 0.000 1.400 531 D HN -0.042 nan 8.370 nan 0.000 0.533 532 Y N 0.180 120.480 120.300 -0.000 0.000 2.335 532 Y HA 0.303 4.853 4.550 0.001 0.000 0.323 532 Y C 0.802 176.699 175.900 -0.006 0.000 1.224 532 Y CA 0.046 58.148 58.100 0.004 0.000 1.241 532 Y CB 1.339 39.807 38.460 0.013 0.000 1.235 532 Y HN -0.037 nan 8.280 nan 0.000 0.492 533 T N 2.543 117.168 114.554 0.118 0.000 2.824 533 T HA 0.261 4.613 4.350 0.004 0.000 0.282 533 T C -0.689 174.025 174.700 0.022 0.000 0.993 533 T CA -1.271 60.858 62.100 0.048 0.000 0.967 533 T CB 0.322 69.194 68.868 0.006 0.000 0.960 533 T HN 0.627 nan 8.240 nan 0.000 0.441 534 N N 0.541 119.233 118.700 -0.013 0.000 2.412 534 N HA 0.199 4.941 4.740 0.004 0.000 0.258 534 N C -0.749 174.680 175.510 -0.136 0.000 1.236 534 N CA -0.394 52.609 53.050 -0.078 0.000 0.882 534 N CB 0.351 38.798 38.487 -0.066 0.000 1.066 534 N HN 0.429 nan 8.380 nan 0.000 0.465 535 c N 2.751 121.172 118.600 -0.298 0.000 2.437 535 c HA 0.330 4.902 4.570 0.004 0.000 0.307 535 c C -0.208 173.633 174.090 -0.414 0.000 1.093 535 c CA -0.426 55.698 56.329 -0.340 0.000 1.463 535 c CB -0.593 41.691 42.510 -0.377 0.000 1.926 535 c HN 0.792 nan 8.230 nan 0.000 0.420 536 T N 7.105 121.548 114.554 -0.184 0.000 2.794 536 T HA 0.227 4.579 4.350 0.004 0.000 0.296 536 T C -2.465 172.223 174.700 -0.019 0.000 0.949 536 T CA -0.433 61.604 62.100 -0.104 0.000 1.101 536 T CB 0.806 69.638 68.868 -0.061 0.000 0.905 536 T HN 0.439 nan 8.240 nan 0.000 0.516 537 P HA 0.161 nan 4.420 nan 0.000 0.260 537 P C 1.075 178.417 177.300 0.070 0.000 1.185 537 P CA 1.042 64.216 63.100 0.124 0.000 0.763 537 P CB 0.224 32.020 31.700 0.159 0.000 0.776 538 G N 2.390 111.233 108.800 0.072 0.000 2.279 538 G HA2 -0.209 3.753 3.960 0.004 0.000 0.223 538 G HA3 -0.209 3.753 3.960 0.004 0.000 0.223 538 G C -0.021 174.894 174.900 0.024 0.000 1.015 538 G CA -0.453 44.673 45.100 0.044 0.000 0.621 538 G HN 0.449 nan 8.290 nan 0.000 0.506 539 L N 1.121 122.354 121.223 0.017 0.000 2.418 539 L HA 0.620 4.962 4.340 0.004 0.000 0.265 539 L C 1.099 177.973 176.870 0.008 0.000 1.143 539 L CA -0.764 54.074 54.840 -0.005 0.000 0.809 539 L CB 0.879 42.928 42.059 -0.017 0.000 1.124 539 L HN 0.166 nan 8.230 nan 0.000 0.456 540 R N 0.921 121.410 120.500 -0.018 0.000 2.643 540 R HA 0.667 5.009 4.340 0.004 0.000 0.272 540 R C -1.242 175.067 176.300 0.015 0.000 0.995 540 R CA -0.810 55.293 56.100 0.005 0.000 1.032 540 R CB 2.018 32.248 30.300 -0.117 0.000 1.126 540 R HN 0.280 nan 8.270 nan 0.000 0.505 541 V N 1.496 121.445 119.914 0.058 0.000 2.443 541 V HA 0.153 4.275 4.120 0.004 0.000 0.293 541 V C -0.299 175.826 176.094 0.051 0.000 1.021 541 V CA -0.741 61.576 62.300 0.029 0.000 0.848 541 V CB 1.472 33.295 31.823 0.001 0.000 0.998 541 V HN 0.730 nan 8.190 nan 0.000 0.424 542 E N 3.678 123.904 120.200 0.043 0.000 2.217 542 E HA 0.217 4.569 4.350 0.004 0.000 0.279 542 E C 0.825 177.429 176.600 0.006 0.000 1.068 542 E CA -0.283 56.152 56.400 0.058 0.000 0.882 542 E CB 0.847 30.580 29.700 0.055 0.000 1.039 542 E HN 0.653 nan 8.360 nan 0.000 0.418 543 L N 3.305 124.497 121.223 -0.051 0.000 2.129 543 L HA -0.253 4.089 4.340 0.004 0.000 0.212 543 L C 2.389 179.278 176.870 0.031 0.000 1.087 543 L CA 1.437 56.207 54.840 -0.117 0.000 0.757 543 L CB -0.553 41.249 42.059 -0.429 0.000 0.896 543 L HN 0.565 nan 8.230 nan 0.000 0.434 544 S N -1.500 114.238 115.700 0.063 0.000 2.447 544 S HA -0.144 4.328 4.470 0.004 0.000 0.233 544 S C 1.897 176.530 174.600 0.054 0.000 1.006 544 S CA 1.207 59.456 58.200 0.083 0.000 0.957 544 S CB -0.809 62.437 63.200 0.077 0.000 0.773 544 S HN 0.600 nan 8.310 nan 0.000 0.507 545 T N -0.653 113.922 114.554 0.036 0.000 3.113 545 T HA 0.194 4.546 4.350 0.004 0.000 0.256 545 T C 1.327 176.038 174.700 0.019 0.000 1.131 545 T CA 0.554 62.668 62.100 0.024 0.000 1.074 545 T CB -0.077 68.800 68.868 0.016 0.000 0.944 545 T HN 0.706 nan 8.240 nan 0.000 0.516 546 V N -3.522 116.406 119.914 0.022 0.000 3.411 546 V HA 0.586 4.709 4.120 0.004 0.000 0.287 546 V C 0.130 176.243 176.094 0.031 0.000 1.543 546 V CA -0.109 62.199 62.300 0.014 0.000 1.028 546 V CB 0.233 32.053 31.823 -0.005 0.000 0.840 546 V HN 0.370 nan 8.190 nan 0.000 0.435 547 S N 0.564 116.307 115.700 0.072 0.000 2.537 547 S HA 0.526 4.998 4.470 0.004 0.000 0.270 547 S C -0.556 174.119 174.600 0.125 0.000 1.142 547 S CA -0.414 57.853 58.200 0.112 0.000 0.870 547 S CB 1.835 65.179 63.200 0.240 0.000 1.112 547 S HN 0.276 nan 8.310 nan 0.000 0.466 548 N N 2.087 120.824 118.700 0.061 0.000 2.230 548 N HA 0.200 4.942 4.740 0.004 0.000 0.202 548 N C 1.021 176.523 175.510 -0.013 0.000 1.119 548 N CA 0.498 53.569 53.050 0.035 0.000 0.851 548 N CB 0.701 39.193 38.487 0.008 0.000 0.990 548 N HN 0.605 nan 8.380 nan 0.000 0.497 549 A N -0.162 122.612 122.820 -0.077 0.000 2.218 549 A HA 0.242 4.565 4.320 0.004 0.000 0.209 549 A C 0.185 177.413 177.584 -0.594 0.000 1.168 549 A CA 0.399 52.236 52.037 -0.335 0.000 0.804 549 A CB -0.030 18.728 19.000 -0.403 0.000 0.834 549 A HN 0.076 nan 8.150 nan 0.000 0.482 550 F N -0.487 119.470 119.950 0.012 0.000 2.579 550 F HA 0.498 5.027 4.527 0.003 0.000 0.324 550 F C 0.339 176.145 175.800 0.010 0.000 1.058 550 F CA -1.201 56.800 58.000 0.001 0.000 0.944 550 F CB 0.953 39.943 39.000 -0.018 0.000 1.245 550 F HN -0.108 nan 8.300 nan 0.000 0.477 551 E N 0.517 120.842 120.200 0.208 0.000 2.371 551 E HA 0.283 4.636 4.350 0.004 0.000 0.257 551 E C 0.275 176.954 176.600 0.131 0.000 1.134 551 E CA -0.226 56.248 56.400 0.124 0.000 0.919 551 E CB 0.794 30.546 29.700 0.088 0.000 1.025 551 E HN 0.788 nan 8.360 nan 0.000 0.438 552 G N -0.892 107.964 108.800 0.093 0.000 2.594 552 G HA2 0.337 4.299 3.960 0.004 0.000 0.243 552 G HA3 0.337 4.299 3.960 0.004 0.000 0.243 552 G C 0.912 175.867 174.900 0.093 0.000 1.229 552 G CA 0.265 45.416 45.100 0.086 0.000 0.843 552 G HN 0.596 nan 8.290 nan 0.000 0.578 553 G N -0.049 108.811 108.800 0.099 0.000 2.320 553 G HA2 -0.031 3.931 3.960 0.004 0.000 0.242 553 G HA3 -0.031 3.931 3.960 0.004 0.000 0.242 553 G C 1.006 176.014 174.900 0.180 0.000 1.033 553 G CA 0.649 45.825 45.100 0.126 0.000 0.620 553 G HN 1.824 nan 8.290 nan 0.000 0.517 554 G N 0.480 109.361 108.800 0.136 0.000 2.398 554 G HA2 0.621 4.583 3.960 0.004 0.000 0.246 554 G HA3 0.621 4.583 3.960 0.004 0.000 0.246 554 G C -0.198 174.758 174.900 0.093 0.000 1.289 554 G CA 0.685 45.844 45.100 0.098 0.000 0.869 554 G HN 1.571 nan 8.290 nan 0.000 0.543 555 Y N 0.269 120.591 120.300 0.037 0.000 2.669 555 Y HA 0.806 5.358 4.550 0.003 0.000 0.335 555 Y C -1.246 174.643 175.900 -0.017 0.000 1.116 555 Y CA -2.097 55.992 58.100 -0.019 0.000 1.081 555 Y CB 1.536 40.001 38.460 0.009 0.000 1.297 555 Y HN 0.460 nan 8.280 nan 0.000 0.484 556 I N 0.862 121.538 120.570 0.176 0.000 2.582 556 I HA 0.520 4.692 4.170 0.004 0.000 0.292 556 I C -0.925 175.333 176.117 0.234 0.000 1.066 556 I CA -0.455 60.903 61.300 0.096 0.000 1.053 556 I CB 2.520 40.479 38.000 -0.069 0.000 1.241 556 I HN 0.833 nan 8.210 nan 0.000 0.421 557 T N 5.382 120.074 114.554 0.230 0.000 2.767 557 T HA 0.279 4.631 4.350 0.004 0.000 0.284 557 T C -0.411 174.380 174.700 0.152 0.000 0.973 557 T CA -0.268 61.949 62.100 0.196 0.000 0.996 557 T CB 0.244 69.238 68.868 0.211 0.000 0.927 557 T HN 0.576 nan 8.240 nan 0.000 0.456 558 c N 7.550 126.233 118.600 0.137 0.000 2.657 558 c HA 0.248 4.820 4.570 0.004 0.000 0.404 558 c C -1.138 173.080 174.090 0.213 0.000 1.369 558 c CA -1.261 55.184 56.329 0.193 0.000 1.665 558 c CB -0.973 41.615 42.510 0.130 0.000 2.453 558 c HN 0.643 nan 8.230 nan 0.000 0.599 559 P HA 0.265 nan 4.420 nan 0.000 0.274 559 P C -2.664 174.744 177.300 0.180 0.000 1.256 559 P CA -1.404 61.785 63.100 0.148 0.000 0.795 559 P CB -0.209 31.534 31.700 0.071 0.000 1.038 560 P HA -0.059 nan 4.420 nan 0.000 0.266 560 P C 0.786 178.138 177.300 0.086 0.000 1.193 560 P CA 0.304 63.480 63.100 0.126 0.000 0.770 560 P CB -0.053 31.688 31.700 0.069 0.000 0.836 561 Y N 4.017 124.348 120.300 0.052 0.000 2.114 561 Y HA -0.270 4.281 4.550 0.003 0.000 0.282 561 Y C 1.878 177.702 175.900 -0.127 0.000 1.165 561 Y CA 2.269 60.355 58.100 -0.024 0.000 1.148 561 Y CB -0.920 37.589 38.460 0.083 0.000 0.972 561 Y HN 0.166 nan 8.280 nan 0.000 0.504 562 V N -1.584 118.304 119.914 -0.044 0.000 2.490 562 V HA -0.245 3.877 4.120 0.004 0.000 0.250 562 V C 1.786 177.739 176.094 -0.234 0.000 1.061 562 V CA 2.200 64.392 62.300 -0.180 0.000 1.064 562 V CB -0.885 30.866 31.823 -0.120 0.000 0.670 562 V HN 0.494 nan 8.190 nan 0.000 0.461 563 E N 0.874 120.982 120.200 -0.153 0.000 2.208 563 E HA -0.068 4.284 4.350 0.004 0.000 0.193 563 E C 2.042 178.577 176.600 -0.108 0.000 0.988 563 E CA 1.621 57.985 56.400 -0.061 0.000 0.828 563 E CB 0.057 29.750 29.700 -0.011 0.000 0.763 563 E HN 0.790 nan 8.360 nan 0.000 0.478 564 V N -3.744 115.993 119.914 -0.296 0.000 3.645 564 V HA 0.152 4.274 4.120 0.004 0.000 0.275 564 V C 1.507 177.379 176.094 -0.370 0.000 1.356 564 V CA -0.096 62.009 62.300 -0.326 0.000 1.051 564 V CB 0.259 31.799 31.823 -0.473 0.000 0.828 564 V HN 0.200 nan 8.190 nan 0.000 0.441 565 c N -0.405 117.882 118.600 -0.522 0.000 3.097 565 c HA 0.289 4.861 4.570 0.004 0.000 0.335 565 c C 1.179 175.076 174.090 -0.322 0.000 1.283 565 c CA -0.075 55.936 56.329 -0.530 0.000 1.778 565 c CB -0.227 41.628 42.510 -1.091 0.000 2.365 565 c HN 0.615 nan 8.230 nan 0.000 0.627 566 Q N 0.730 120.371 119.800 -0.266 0.000 2.262 566 Q HA 0.386 4.728 4.340 0.004 0.000 0.272 566 Q C 1.189 177.209 176.000 0.033 0.000 1.076 566 Q CA 1.139 56.868 55.803 -0.123 0.000 0.905 566 Q CB 0.081 28.675 28.738 -0.239 0.000 1.182 566 Q HN 0.667 nan 8.270 nan 0.000 0.390 567 G N 3.871 112.688 108.800 0.027 0.000 2.179 567 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 567 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 567 G C 0.165 175.077 174.900 0.020 0.000 0.977 567 G CA 0.176 45.312 45.100 0.060 0.000 0.641 567 G HN 0.641 nan 8.290 nan 0.000 0.533 568 N N 1.011 119.696 118.700 -0.026 0.000 3.034 568 N HA 0.411 5.153 4.740 0.004 0.000 0.265 568 N C 1.667 177.131 175.510 -0.076 0.000 1.166 568 N CA 0.391 53.417 53.050 -0.040 0.000 1.081 568 N CB 0.665 39.110 38.487 -0.070 0.000 1.378 568 N HN 0.111 nan 8.380 nan 0.000 0.520 569 V N 1.774 121.630 119.914 -0.096 0.000 2.343 569 V HA -0.236 3.886 4.120 0.004 0.000 0.247 569 V C 2.345 178.221 176.094 -0.364 0.000 1.051 569 V CA 1.531 63.677 62.300 -0.256 0.000 1.036 569 V CB -0.523 31.077 31.823 -0.372 0.000 0.654 569 V HN 0.523 nan 8.190 nan 0.000 0.451 570 Q N 0.817 120.476 119.800 -0.235 0.000 2.096 570 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 570 Q C 2.132 178.089 176.000 -0.071 0.000 0.982 570 Q CA 2.228 57.964 55.803 -0.113 0.000 0.850 570 Q CB -0.642 28.154 28.738 0.097 0.000 0.901 570 Q HN 0.600 nan 8.270 nan 0.000 0.422 571 A N 0.012 122.803 122.820 -0.048 0.000 1.972 571 A HA -0.015 4.307 4.320 0.004 0.000 0.219 571 A C 2.224 179.777 177.584 -0.051 0.000 1.169 571 A CA 1.653 53.675 52.037 -0.026 0.000 0.635 571 A CB -0.983 18.006 19.000 -0.018 0.000 0.810 571 A HN 0.505 nan 8.150 nan 0.000 0.446 572 A N -0.510 122.262 122.820 -0.080 0.000 2.067 572 A HA -0.051 4.271 4.320 0.004 0.000 0.219 572 A C 1.837 179.375 177.584 -0.077 0.000 1.158 572 A CA 1.302 53.300 52.037 -0.066 0.000 0.661 572 A CB -0.215 18.739 19.000 -0.077 0.000 0.801 572 A HN 0.316 nan 8.150 nan 0.000 0.452 573 K N 0.371 120.709 120.400 -0.104 0.000 2.486 573 K HA 0.039 4.361 4.320 0.004 0.000 0.194 573 K C -0.292 176.271 176.600 -0.063 0.000 1.033 573 K CA 0.518 56.756 56.287 -0.081 0.000 1.004 573 K CB -0.609 31.842 32.500 -0.082 0.000 0.798 573 K HN 0.542 nan 8.250 nan 0.000 0.495 574 D N 0.000 120.353 120.400 -0.079 0.000 6.856 574 D HA 0.000 4.642 4.640 0.004 0.000 0.175 574 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 574 D CB 0.000 40.733 40.800 -0.111 0.000 0.688 574 D HN 0.000 nan 8.370 nan 0.000 0.683