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 2win_1_J DATA FIRST_RESID 235 DATA SEQUENCE KIVLDPSGSM NIYLVLDGSD SIGASNFTGA KKCLVNLIEK VASYGVKPRY DATA SEQUENCE GLVTYATYPK IWVKVSEADS SNADWVTKQL NEINYEDHKL KSGTNTKKAL DATA SEQUENCE QAVYSMMSWP DDVPPEGWNR TRHVIILMTD GLHNMGGDPI TVIDEIRDLL DATA SEQUENCE YIGKDRKNPR EDYLDVYVFG VGPLVNQVNI NALASKKDNE QHVFKVKDME DATA SEQUENCE NLEDVFYQMI DESQSLSLcG MVWEHRKGTD YHKQPWQAKI SVIRPSKGHE DATA SEQUENCE ScMGAVVSEY FVLTAAHcFT VDDKEHSIKV SVGGEKRDLE IEVVLFHPNY DATA SEQUENCE NINGKKEAGI PEFYDYDVAL IKLKNKLKYG QTIRPIcLPc TEGTTRALRL DATA SEQUENCE PPTTTcQQQK EELLPAQDIK ALFVSEEEKK LTRKEVYIKN GDKKGScERD DATA SEQUENCE AQYAPGYDKV KDISEVVTPR FLcTGGVSPY ADPNTcRGDS GGPLIVHKRS DATA SEQUENCE RFIQVGVISW GVVDVcKNQK RQKQVPAHAR DFHINLFQVL PWLKEKLQDE DATA SEQUENCE DLGFLAA 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 235 K HA 0.000 nan 4.320 nan 0.000 0.191 235 K C 0.000 176.705 176.600 0.175 0.000 0.988 235 K CA 0.000 56.364 56.287 0.129 0.000 0.838 235 K CB 0.000 32.556 32.500 0.093 0.000 1.064 236 I N 1.966 122.598 120.570 0.103 0.000 2.173 236 I HA 0.049 4.219 4.170 0.000 0.000 0.207 236 I C -0.721 175.407 176.117 0.019 0.000 1.449 236 I CA -0.787 60.569 61.300 0.094 0.000 1.290 236 I CB 0.528 38.612 38.000 0.140 0.000 1.772 236 I HN 0.030 nan 8.210 nan 0.000 0.376 237 V N 4.379 124.286 119.914 -0.012 0.000 2.953 237 V HA 0.188 4.308 4.120 0.000 0.000 0.304 237 V C -0.522 175.552 176.094 -0.033 0.000 1.138 237 V CA 0.312 62.593 62.300 -0.030 0.000 1.266 237 V CB 1.359 33.145 31.823 -0.061 0.000 0.923 237 V HN 0.584 nan 8.190 nan 0.000 0.505 238 L N 5.583 126.790 121.223 -0.026 0.000 2.492 238 L HA 0.682 5.022 4.340 0.000 0.000 0.258 238 L C -1.518 175.359 176.870 0.013 0.000 1.028 238 L CA -0.002 54.817 54.840 -0.034 0.000 0.900 238 L CB 0.744 42.744 42.059 -0.099 0.000 1.191 238 L HN 1.225 nan 8.230 nan 0.000 0.459 239 D N 3.087 123.492 120.400 0.009 0.000 2.745 239 D HA 0.335 4.976 4.640 0.000 0.000 0.221 239 D C -2.714 173.595 176.300 0.014 0.000 1.237 239 D CA -1.104 52.910 54.000 0.025 0.000 0.781 239 D CB 1.234 42.049 40.800 0.025 0.000 1.575 239 D HN 0.064 nan 8.370 nan 0.000 0.482 240 P HA -0.003 nan 4.420 nan 0.000 0.234 240 P C 0.991 178.297 177.300 0.010 0.000 1.167 240 P CA 0.704 63.811 63.100 0.013 0.000 0.763 240 P CB 0.074 31.783 31.700 0.015 0.000 0.835 241 S N -1.591 114.116 115.700 0.012 0.000 2.660 241 S HA 0.232 4.702 4.470 0.000 0.000 0.228 241 S C 0.952 175.558 174.600 0.010 0.000 0.966 241 S CA 0.238 58.444 58.200 0.011 0.000 0.940 241 S CB -0.732 62.475 63.200 0.013 0.000 0.773 241 S HN 0.196 nan 8.310 nan 0.000 0.535 242 G N 0.652 109.457 108.800 0.008 0.000 2.691 242 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 242 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 242 G C -0.761 174.139 174.900 0.001 0.000 1.471 242 G CA -0.423 44.683 45.100 0.010 0.000 0.912 242 G HN 0.453 nan 8.290 nan 0.000 0.553 243 S N 1.140 116.840 115.700 0.001 0.000 2.579 243 S HA 0.700 5.170 4.470 0.000 0.000 0.275 243 S C 0.317 174.893 174.600 -0.041 0.000 1.345 243 S CA -0.228 57.962 58.200 -0.017 0.000 1.031 243 S CB 1.569 64.765 63.200 -0.006 0.000 0.892 243 S HN 0.870 nan 8.310 nan 0.000 0.529 244 M N 1.540 121.092 119.600 -0.079 0.000 2.667 244 M HA 0.515 4.996 4.480 0.000 0.000 0.286 244 M C -1.949 174.238 176.300 -0.188 0.000 1.270 244 M CA -0.747 54.481 55.300 -0.120 0.000 0.826 244 M CB 2.100 34.638 32.600 -0.104 0.000 1.743 244 M HN 0.764 nan 8.290 nan 0.000 0.460 245 N N 2.270 120.839 118.700 -0.218 0.000 2.260 245 N HA 0.546 5.286 4.740 0.000 0.000 0.293 245 N C -1.726 173.585 175.510 -0.331 0.000 1.058 245 N CA -0.300 52.548 53.050 -0.337 0.000 0.824 245 N CB 2.300 40.582 38.487 -0.341 0.000 1.551 245 N HN 0.599 nan 8.380 nan 0.000 0.475 246 I N 2.725 123.002 120.570 -0.488 0.000 2.464 246 I HA 0.240 4.410 4.170 0.000 0.000 0.277 246 I C -0.863 175.134 176.117 -0.199 0.000 1.040 246 I CA -0.624 60.509 61.300 -0.279 0.000 1.153 246 I CB 0.523 38.301 38.000 -0.369 0.000 1.274 246 I HN 0.344 nan 8.210 nan 0.000 0.469 247 Y N 6.341 126.706 120.300 0.109 0.000 2.600 247 Y HA 0.325 4.875 4.550 0.000 0.000 0.351 247 Y C 0.283 176.269 175.900 0.143 0.000 1.042 247 Y CA -0.489 57.693 58.100 0.136 0.000 1.333 247 Y CB 0.277 38.818 38.460 0.135 0.000 1.172 247 Y HN 0.376 nan 8.280 nan 0.000 0.517 248 L N 5.158 126.524 121.223 0.238 0.000 2.312 248 L HA 0.335 4.675 4.340 0.000 0.000 0.287 248 L C -0.531 176.445 176.870 0.178 0.000 1.091 248 L CA -0.629 54.318 54.840 0.177 0.000 0.846 248 L CB 0.087 42.213 42.059 0.112 0.000 1.219 248 L HN 0.316 nan 8.230 nan 0.000 0.439 249 V N 4.778 124.805 119.914 0.188 0.000 2.394 249 V HA 0.414 4.534 4.120 0.000 0.000 0.282 249 V C -0.134 176.099 176.094 0.231 0.000 1.031 249 V CA -0.538 61.886 62.300 0.208 0.000 0.881 249 V CB 2.077 33.989 31.823 0.148 0.000 0.982 249 V HN 0.410 nan 8.190 nan 0.000 0.451 250 L N 4.038 125.432 121.223 0.286 0.000 2.386 250 L HA 0.674 5.014 4.340 0.000 0.000 0.271 250 L C -0.679 176.373 176.870 0.303 0.000 0.993 250 L CA -0.206 54.761 54.840 0.211 0.000 0.819 250 L CB 1.907 43.964 42.059 -0.004 0.000 1.294 250 L HN 0.696 nan 8.230 nan 0.000 0.414 251 D N 2.419 122.931 120.400 0.186 0.000 2.264 251 D HA 0.549 5.189 4.640 0.000 0.000 0.250 251 D C 0.479 176.835 176.300 0.093 0.000 1.113 251 D CA 0.138 54.060 54.000 -0.130 0.000 0.871 251 D CB 1.767 42.527 40.800 -0.066 0.000 1.167 251 D HN 0.691 nan 8.370 nan 0.000 0.447 252 G N 1.880 110.611 108.800 -0.115 0.000 4.100 252 G HA2 0.208 4.168 3.960 0.000 0.000 0.294 252 G HA3 0.208 4.168 3.960 0.000 0.000 0.294 252 G C 0.310 174.960 174.900 -0.417 0.000 1.040 252 G CA -0.043 44.881 45.100 -0.294 0.000 0.829 252 G HN 0.494 nan 8.290 nan 0.000 0.505 253 S N -0.827 114.728 115.700 -0.241 0.000 2.686 253 S HA 0.271 4.741 4.470 0.000 0.000 0.270 253 S C 0.794 175.389 174.600 -0.009 0.000 1.194 253 S CA -0.253 57.861 58.200 -0.144 0.000 0.990 253 S CB 1.551 64.678 63.200 -0.123 0.000 1.029 253 S HN -0.059 nan 8.310 nan 0.000 0.560 254 D N 1.116 121.542 120.400 0.043 0.000 2.182 254 D HA -0.070 4.570 4.640 0.000 0.000 0.201 254 D C 2.098 178.461 176.300 0.107 0.000 0.986 254 D CA 1.717 55.783 54.000 0.111 0.000 0.847 254 D CB -0.649 40.192 40.800 0.068 0.000 0.942 254 D HN 0.668 nan 8.370 nan 0.000 0.467 255 S N 0.107 115.850 115.700 0.073 0.000 2.507 255 S HA -0.071 4.399 4.470 0.000 0.000 0.235 255 S C 1.900 176.562 174.600 0.104 0.000 0.988 255 S CA 0.297 58.541 58.200 0.073 0.000 0.944 255 S CB 0.078 63.311 63.200 0.055 0.000 0.762 255 S HN 0.162 nan 8.310 nan 0.000 0.526 256 I N 1.718 122.375 120.570 0.146 0.000 2.296 256 I HA 0.216 4.386 4.170 0.000 0.000 0.242 256 I C 1.596 177.851 176.117 0.230 0.000 1.087 256 I CA 1.375 62.797 61.300 0.205 0.000 1.393 256 I CB -2.215 35.951 38.000 0.277 0.000 1.093 256 I HN 0.510 nan 8.210 nan 0.000 0.421 257 G N 0.111 109.084 108.800 0.289 0.000 2.712 257 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 257 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 257 G C 0.651 175.595 174.900 0.074 0.000 1.321 257 G CA -0.054 45.119 45.100 0.121 0.000 0.813 257 G HN 0.513 nan 8.290 nan 0.000 0.599 258 A N 0.332 122.969 122.820 -0.306 0.000 2.015 258 A HA 0.269 4.589 4.320 0.000 0.000 0.219 258 A C 2.673 180.255 177.584 -0.003 0.000 1.163 258 A CA 2.710 54.554 52.037 -0.323 0.000 0.646 258 A CB -0.417 18.322 19.000 -0.436 0.000 0.806 258 A HN 1.940 nan 8.150 nan 0.000 0.448 259 S N -0.688 115.015 115.700 0.006 0.000 2.453 259 S HA -0.052 4.418 4.470 0.000 0.000 0.231 259 S C 1.601 176.247 174.600 0.077 0.000 1.005 259 S CA 1.309 59.529 58.200 0.035 0.000 0.949 259 S CB -0.437 62.774 63.200 0.017 0.000 0.774 259 S HN 0.757 nan 8.310 nan 0.000 0.510 260 N N -1.264 117.513 118.700 0.127 0.000 2.348 260 N HA 0.156 4.896 4.740 0.000 0.000 0.183 260 N C 1.075 176.690 175.510 0.174 0.000 1.094 260 N CA 0.148 53.278 53.050 0.132 0.000 0.885 260 N CB 0.055 38.620 38.487 0.129 0.000 1.065 260 N HN 0.348 nan 8.380 nan 0.000 0.472 261 F N 2.023 122.056 119.950 0.137 0.000 2.206 261 F HA -0.023 4.504 4.527 0.000 0.000 0.298 261 F C 2.204 178.060 175.800 0.093 0.000 1.090 261 F CA 1.186 59.282 58.000 0.161 0.000 1.323 261 F CB -0.179 39.053 39.000 0.388 0.000 1.028 261 F HN -0.140 nan 8.300 nan 0.000 0.492 262 T N -0.546 114.166 114.554 0.263 0.000 2.821 262 T HA -0.080 4.270 4.350 0.000 0.000 0.267 262 T C 2.096 176.788 174.700 -0.013 0.000 1.046 262 T CA 1.299 63.467 62.100 0.112 0.000 1.139 262 T CB -0.975 67.960 68.868 0.111 0.000 0.871 262 T HN 0.424 nan 8.240 nan 0.000 0.454 263 G N 0.621 109.421 108.800 0.000 0.000 2.572 263 G HA2 0.152 4.112 3.960 0.000 0.000 0.216 263 G HA3 0.152 4.112 3.960 0.000 0.000 0.216 263 G C 1.665 176.511 174.900 -0.090 0.000 1.133 263 G CA 0.645 45.727 45.100 -0.030 0.000 0.791 263 G HN 0.558 nan 8.290 nan 0.000 0.538 264 A N 0.816 123.551 122.820 -0.142 0.000 2.014 264 A HA 0.136 4.456 4.320 0.000 0.000 0.218 264 A C 2.264 179.666 177.584 -0.304 0.000 1.163 264 A CA 1.415 53.314 52.037 -0.231 0.000 0.652 264 A CB -0.151 18.683 19.000 -0.276 0.000 0.808 264 A HN 0.343 nan 8.150 nan 0.000 0.449 265 K N -0.085 120.124 120.400 -0.319 0.000 2.062 265 K HA -0.052 4.268 4.320 0.000 0.000 0.205 265 K C 1.745 178.228 176.600 -0.195 0.000 1.051 265 K CA 1.009 57.123 56.287 -0.289 0.000 0.941 265 K CB -0.117 32.219 32.500 -0.273 0.000 0.719 265 K HN 0.180 nan 8.250 nan 0.000 0.440 266 K N 0.735 121.050 120.400 -0.142 0.000 2.113 266 K HA -0.151 4.169 4.320 0.000 0.000 0.208 266 K C 1.603 178.157 176.600 -0.076 0.000 1.047 266 K CA 0.812 57.046 56.287 -0.089 0.000 0.928 266 K CB -0.674 31.795 32.500 -0.052 0.000 0.716 266 K HN 0.161 nan 8.250 nan 0.000 0.446 267 C N 1.521 120.738 119.300 -0.139 0.000 2.554 267 C HA 0.305 4.765 4.460 0.000 0.000 0.434 267 C C 1.395 176.238 174.990 -0.245 0.000 1.316 267 C CA -0.232 58.669 59.018 -0.195 0.000 1.671 267 C CB -2.117 25.410 27.740 -0.355 0.000 2.172 267 C HN 0.346 nan 8.230 nan 0.000 0.601 268 L N -1.319 119.820 121.223 -0.140 0.000 2.598 268 L HA 0.054 4.394 4.340 0.000 0.000 0.284 268 L C 1.952 178.755 176.870 -0.111 0.000 1.073 268 L CA 0.299 55.061 54.840 -0.130 0.000 1.361 268 L CB -0.443 41.508 42.059 -0.180 0.000 2.544 268 L HN 0.149 nan 8.230 nan 0.000 0.561 269 V N 0.887 120.723 119.914 -0.130 0.000 2.270 269 V HA -0.247 3.873 4.120 0.000 0.000 0.245 269 V C 1.893 177.915 176.094 -0.119 0.000 1.043 269 V CA 2.557 64.772 62.300 -0.141 0.000 1.014 269 V CB -0.642 31.101 31.823 -0.133 0.000 0.645 269 V HN 0.448 nan 8.190 nan 0.000 0.447 270 N N -0.091 118.563 118.700 -0.077 0.000 2.289 270 N HA -0.164 4.576 4.740 0.000 0.000 0.184 270 N C 1.732 177.086 175.510 -0.261 0.000 1.016 270 N CA 0.986 53.964 53.050 -0.119 0.000 0.872 270 N CB -0.104 38.374 38.487 -0.015 0.000 0.973 270 N HN 0.319 nan 8.380 nan 0.000 0.433 271 L N 1.632 122.789 121.223 -0.110 0.000 2.005 271 L HA -0.038 4.303 4.340 0.000 0.000 0.207 271 L C 1.910 178.725 176.870 -0.093 0.000 1.072 271 L CA 1.333 56.118 54.840 -0.092 0.000 0.744 271 L CB -0.465 41.692 42.059 0.163 0.000 0.895 271 L HN 0.100 nan 8.230 nan 0.000 0.433 272 I N -0.265 120.272 120.570 -0.057 0.000 2.248 272 I HA -0.297 3.873 4.170 0.000 0.000 0.248 272 I C 2.464 178.541 176.117 -0.065 0.000 1.107 272 I CA 1.564 62.839 61.300 -0.041 0.000 1.373 272 I CB -0.406 37.435 38.000 -0.265 0.000 1.055 272 I HN 0.405 nan 8.210 nan 0.000 0.418 273 E N 1.664 121.788 120.200 -0.126 0.000 2.072 273 E HA -0.243 4.107 4.350 0.000 0.000 0.191 273 E C 2.096 178.622 176.600 -0.124 0.000 0.985 273 E CA 1.525 57.849 56.400 -0.126 0.000 0.801 273 E CB -0.124 29.488 29.700 -0.147 0.000 0.750 273 E HN 0.258 nan 8.360 nan 0.000 0.452 274 K N -0.627 119.657 120.400 -0.194 0.000 2.366 274 K HA 0.018 4.338 4.320 0.000 0.000 0.198 274 K C 1.558 178.136 176.600 -0.038 0.000 1.044 274 K CA 0.681 56.858 56.287 -0.184 0.000 0.973 274 K CB 0.278 32.526 32.500 -0.420 0.000 0.767 274 K HN 0.058 nan 8.250 nan 0.000 0.475 275 V N 0.320 120.213 119.914 -0.035 0.000 2.599 275 V HA -0.039 4.081 4.120 0.000 0.000 0.245 275 V C 2.092 178.233 176.094 0.078 0.000 1.046 275 V CA 1.614 63.920 62.300 0.011 0.000 1.065 275 V CB 0.218 32.069 31.823 0.046 0.000 0.703 275 V HN 0.362 nan 8.190 nan 0.000 0.464 276 A N 0.710 123.568 122.820 0.064 0.000 2.067 276 A HA -0.111 4.209 4.320 0.000 0.000 0.217 276 A C 2.441 180.042 177.584 0.029 0.000 1.156 276 A CA 1.536 53.606 52.037 0.055 0.000 0.683 276 A CB -0.506 18.512 19.000 0.030 0.000 0.808 276 A HN 0.644 nan 8.150 nan 0.000 0.455 277 S N -1.457 114.252 115.700 0.015 0.000 2.419 277 S HA -0.164 4.306 4.470 0.000 0.000 0.233 277 S C 1.635 176.191 174.600 -0.073 0.000 1.016 277 S CA 1.197 59.364 58.200 -0.055 0.000 0.974 277 S CB -0.732 62.405 63.200 -0.104 0.000 0.786 277 S HN 0.547 nan 8.310 nan 0.000 0.492 278 Y N 1.987 122.228 120.300 -0.098 0.000 2.519 278 Y HA 0.324 4.875 4.550 0.000 0.000 0.287 278 Y C 2.255 178.123 175.900 -0.053 0.000 1.128 278 Y CA 0.213 58.265 58.100 -0.080 0.000 1.282 278 Y CB -0.196 38.220 38.460 -0.073 0.000 1.027 278 Y HN 0.485 nan 8.280 nan 0.000 0.551 279 G N -0.881 107.969 108.800 0.083 0.000 2.254 279 G HA2 -0.273 3.687 3.960 0.000 0.000 0.225 279 G HA3 -0.273 3.687 3.960 0.000 0.000 0.225 279 G C 0.147 175.075 174.900 0.046 0.000 1.003 279 G CA 0.005 45.128 45.100 0.039 0.000 0.622 279 G HN 0.059 nan 8.290 nan 0.000 0.507 280 V N 1.362 121.314 119.914 0.064 0.000 2.901 280 V HA 0.312 4.433 4.120 0.000 0.000 0.307 280 V C 0.713 176.825 176.094 0.030 0.000 1.084 280 V CA 0.948 63.267 62.300 0.033 0.000 1.184 280 V CB 1.212 33.041 31.823 0.011 0.000 0.941 280 V HN 0.370 nan 8.190 nan 0.000 0.493 281 K N 4.818 125.225 120.400 0.013 0.000 2.562 281 K HA 0.389 4.709 4.320 0.000 0.000 0.206 281 K C -2.669 173.920 176.600 -0.019 0.000 1.033 281 K CA -1.357 54.946 56.287 0.026 0.000 1.029 281 K CB 1.044 33.564 32.500 0.032 0.000 1.393 281 K HN 0.457 nan 8.250 nan 0.000 0.539 282 P HA 0.179 nan 4.420 nan 0.000 0.278 282 P C -0.690 176.484 177.300 -0.210 0.000 1.238 282 P CA -0.627 62.324 63.100 -0.248 0.000 0.794 282 P CB 0.705 32.084 31.700 -0.537 0.000 0.955 283 R N 2.387 122.776 120.500 -0.184 0.000 2.612 283 R HA 0.189 4.529 4.340 0.000 0.000 0.273 283 R C -0.237 175.979 176.300 -0.139 0.000 1.376 283 R CA -0.278 55.773 56.100 -0.082 0.000 1.171 283 R CB -0.660 29.611 30.300 -0.048 0.000 1.151 283 R HN 0.508 nan 8.270 nan 0.000 0.560 284 Y N 0.394 120.672 120.300 -0.038 0.000 2.702 284 Y HA 0.089 4.639 4.550 0.000 0.000 0.336 284 Y C 1.488 177.365 175.900 -0.038 0.000 1.235 284 Y CA 0.806 58.874 58.100 -0.054 0.000 1.492 284 Y CB 0.817 39.271 38.460 -0.010 0.000 1.308 284 Y HN 0.507 nan 8.280 nan 0.000 0.589 285 G N 3.103 111.961 108.800 0.096 0.000 2.643 285 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 285 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 285 G C -2.280 172.735 174.900 0.192 0.000 1.387 285 G CA -0.570 44.613 45.100 0.138 0.000 0.982 285 G HN 0.434 nan 8.290 nan 0.000 0.501 286 L N 2.999 124.346 121.223 0.207 0.000 2.404 286 L HA 0.726 5.066 4.340 0.000 0.000 0.272 286 L C -1.055 176.004 176.870 0.315 0.000 0.980 286 L CA -0.870 54.083 54.840 0.187 0.000 0.836 286 L CB 1.987 44.082 42.059 0.060 0.000 1.238 286 L HN 0.298 nan 8.230 nan 0.000 0.408 287 V N 3.358 123.459 119.914 0.311 0.000 2.488 287 V HA 0.446 4.566 4.120 0.000 0.000 0.293 287 V C -0.035 176.310 176.094 0.420 0.000 1.027 287 V CA -0.471 62.064 62.300 0.392 0.000 0.862 287 V CB 2.018 34.014 31.823 0.288 0.000 1.008 287 V HN 0.812 nan 8.190 nan 0.000 0.428 288 T N 2.551 117.438 114.554 0.556 0.000 2.817 288 T HA 0.709 5.059 4.350 0.000 0.000 0.293 288 T C -0.685 174.363 174.700 0.579 0.000 0.964 288 T CA -0.380 62.047 62.100 0.545 0.000 1.085 288 T CB 0.980 70.211 68.868 0.604 0.000 0.921 288 T HN 0.777 nan 8.240 nan 0.000 0.502 289 Y N 1.218 121.683 120.300 0.276 0.000 2.576 289 Y HA 0.880 5.430 4.550 0.000 0.000 0.346 289 Y C -0.016 175.838 175.900 -0.076 0.000 1.018 289 Y CA -1.150 57.005 58.100 0.091 0.000 1.050 289 Y CB 1.350 39.852 38.460 0.070 0.000 1.280 289 Y HN 0.815 nan 8.280 nan 0.000 0.474 290 A N 1.353 123.953 122.820 -0.368 0.000 1.677 290 A HA 0.273 4.593 4.320 0.000 0.000 0.149 290 A C 1.005 178.475 177.584 -0.190 0.000 1.624 290 A CA 0.716 52.491 52.037 -0.437 0.000 1.596 290 A CB -0.185 18.482 19.000 -0.555 0.000 1.396 290 A HN 0.725 nan 8.150 nan 0.000 1.088 291 T N -1.040 113.391 114.554 -0.206 0.000 3.018 291 T HA 0.340 4.690 4.350 0.000 0.000 0.246 291 T C -0.747 173.652 174.700 -0.501 0.000 1.026 291 T CA 0.736 62.673 62.100 -0.272 0.000 1.081 291 T CB -0.026 68.711 68.868 -0.218 0.000 0.970 291 T HN 0.311 nan 8.240 nan 0.000 0.475 292 Y N 1.319 121.589 120.300 -0.050 0.000 2.331 292 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 292 Y C -2.716 173.207 175.900 0.038 0.000 1.020 292 Y CA -2.886 55.219 58.100 0.008 0.000 1.136 292 Y CB 1.288 39.755 38.460 0.012 0.000 1.157 292 Y HN -0.033 nan 8.280 nan 0.000 0.444 293 P HA 0.084 nan 4.420 nan 0.000 0.271 293 P C -0.877 176.579 177.300 0.261 0.000 1.238 293 P CA -0.504 62.759 63.100 0.271 0.000 0.794 293 P CB 0.740 32.569 31.700 0.215 0.000 0.959 294 K N 1.647 122.218 120.400 0.286 0.000 2.616 294 K HA 0.344 4.664 4.320 0.000 0.000 0.241 294 K C -1.007 175.621 176.600 0.046 0.000 0.961 294 K CA -0.597 55.752 56.287 0.103 0.000 0.942 294 K CB 0.166 32.677 32.500 0.018 0.000 1.153 294 K HN 0.215 nan 8.250 nan 0.000 0.452 295 I N 4.820 125.412 120.570 0.035 0.000 2.576 295 I HA -0.003 4.168 4.170 0.000 0.000 0.288 295 I C 0.445 176.580 176.117 0.030 0.000 1.126 295 I CA 0.087 61.448 61.300 0.102 0.000 1.362 295 I CB 0.056 38.119 38.000 0.106 0.000 1.419 295 I HN 0.705 nan 8.210 nan 0.000 0.533 296 W N 4.684 126.033 121.300 0.082 0.000 2.488 296 W HA 0.155 4.815 4.660 0.000 0.000 0.304 296 W C 0.420 176.976 176.519 0.062 0.000 1.175 296 W CA 0.509 57.878 57.345 0.040 0.000 1.365 296 W CB -0.195 29.253 29.460 -0.021 0.000 1.131 296 W HN 0.108 nan 8.180 nan 0.000 0.520 297 V N 1.257 121.365 119.914 0.323 0.000 2.588 297 V HA 0.297 4.417 4.120 0.000 0.000 0.304 297 V C -0.269 175.977 176.094 0.254 0.000 1.042 297 V CA -1.522 60.946 62.300 0.280 0.000 0.877 297 V CB 1.666 33.611 31.823 0.203 0.000 0.996 297 V HN -0.162 nan 8.190 nan 0.000 0.425 298 K N 2.060 122.608 120.400 0.246 0.000 2.110 298 K HA 0.442 4.762 4.320 0.000 0.000 0.263 298 K C 0.599 177.307 176.600 0.181 0.000 0.975 298 K CA -0.642 55.764 56.287 0.199 0.000 0.895 298 K CB 2.137 34.736 32.500 0.166 0.000 1.060 298 K HN 0.603 nan 8.250 nan 0.000 0.448 299 V N -0.963 119.047 119.914 0.159 0.000 3.602 299 V HA -0.052 4.068 4.120 0.000 0.000 0.289 299 V C 0.917 177.080 176.094 0.115 0.000 1.265 299 V CA 1.111 63.477 62.300 0.110 0.000 1.202 299 V CB -0.976 30.892 31.823 0.075 0.000 1.012 299 V HN 0.782 nan 8.190 nan 0.000 0.431 300 S N -1.807 113.966 115.700 0.121 0.000 2.589 300 S HA 0.278 4.748 4.470 0.000 0.000 0.235 300 S C 0.574 175.224 174.600 0.084 0.000 1.051 300 S CA -0.399 57.862 58.200 0.101 0.000 0.978 300 S CB -0.074 63.187 63.200 0.101 0.000 0.929 300 S HN 0.666 nan 8.310 nan 0.000 0.523 301 E N 1.120 121.377 120.200 0.096 0.000 2.428 301 E HA 0.432 4.782 4.350 0.000 0.000 0.257 301 E C 0.832 177.455 176.600 0.038 0.000 1.197 301 E CA 0.215 56.655 56.400 0.067 0.000 0.974 301 E CB 0.349 30.105 29.700 0.094 0.000 0.976 301 E HN 0.404 nan 8.360 nan 0.000 0.463 302 A N 1.277 124.089 122.820 -0.013 0.000 2.178 302 A HA -0.042 4.278 4.320 0.000 0.000 0.211 302 A C 0.787 178.333 177.584 -0.062 0.000 1.157 302 A CA 0.486 52.505 52.037 -0.030 0.000 0.780 302 A CB 0.189 19.161 19.000 -0.047 0.000 0.828 302 A HN 0.417 nan 8.150 nan 0.000 0.476 303 D N -0.283 120.042 120.400 -0.125 0.000 2.369 303 D HA 0.017 4.657 4.640 0.000 0.000 0.211 303 D C 1.563 177.928 176.300 0.108 0.000 1.077 303 D CA 0.914 54.782 54.000 -0.220 0.000 0.842 303 D CB 0.194 40.479 40.800 -0.858 0.000 0.947 303 D HN 0.502 nan 8.370 nan 0.000 0.509 304 S N -0.365 115.445 115.700 0.182 0.000 2.660 304 S HA -0.037 4.433 4.470 0.000 0.000 0.223 304 S C 1.511 176.267 174.600 0.260 0.000 0.963 304 S CA 0.221 58.598 58.200 0.294 0.000 0.932 304 S CB -0.155 63.176 63.200 0.217 0.000 0.775 304 S HN 0.103 nan 8.310 nan 0.000 0.531 305 S N -0.080 115.737 115.700 0.194 0.000 2.603 305 S HA 0.281 4.752 4.470 0.000 0.000 0.232 305 S C 0.137 174.836 174.600 0.165 0.000 1.016 305 S CA -0.583 57.719 58.200 0.171 0.000 0.976 305 S CB -0.364 62.891 63.200 0.091 0.000 0.921 305 S HN 0.348 nan 8.310 nan 0.000 0.516 306 N N 2.171 120.978 118.700 0.179 0.000 2.645 306 N HA 0.570 5.311 4.740 0.000 0.000 0.233 306 N C 1.027 176.629 175.510 0.152 0.000 1.058 306 N CA 0.205 53.343 53.050 0.148 0.000 0.942 306 N CB 1.021 39.582 38.487 0.124 0.000 1.210 306 N HN 0.276 nan 8.380 nan 0.000 0.512 307 A N 3.141 126.002 122.820 0.069 0.000 1.917 307 A HA -0.201 4.120 4.320 0.000 0.000 0.219 307 A C 1.576 179.120 177.584 -0.066 0.000 1.182 307 A CA 1.654 53.650 52.037 -0.067 0.000 0.633 307 A CB -0.275 18.689 19.000 -0.060 0.000 0.819 307 A HN 0.639 nan 8.150 nan 0.000 0.448 308 D N -1.889 118.514 120.400 0.006 0.000 2.182 308 D HA -0.180 4.460 4.640 0.000 0.000 0.201 308 D C 1.513 177.851 176.300 0.063 0.000 0.986 308 D CA 1.381 55.388 54.000 0.012 0.000 0.847 308 D CB -0.328 40.491 40.800 0.032 0.000 0.942 308 D HN 0.826 nan 8.370 nan 0.000 0.467 309 W N 1.099 122.358 121.300 -0.068 0.000 2.481 309 W HA -0.054 4.606 4.660 0.000 0.000 0.293 309 W C 2.013 178.491 176.519 -0.069 0.000 1.201 309 W CA 0.529 57.845 57.345 -0.048 0.000 1.328 309 W CB -0.354 29.095 29.460 -0.018 0.000 1.112 309 W HN -0.270 nan 8.180 nan 0.000 0.546 310 V N 0.846 120.662 119.914 -0.163 0.000 2.392 310 V HA -0.350 3.771 4.120 0.000 0.000 0.249 310 V C 2.180 178.013 176.094 -0.435 0.000 1.059 310 V CA 2.510 64.559 62.300 -0.418 0.000 1.051 310 V CB -1.515 30.097 31.823 -0.352 0.000 0.658 310 V HN 0.219 nan 8.190 nan 0.000 0.455 311 T N -0.384 113.972 114.554 -0.329 0.000 2.746 311 T HA -0.225 4.125 4.350 0.000 0.000 0.267 311 T C 1.940 176.477 174.700 -0.271 0.000 1.039 311 T CA 1.763 63.693 62.100 -0.283 0.000 1.142 311 T CB -0.201 68.543 68.868 -0.207 0.000 0.866 311 T HN 0.527 nan 8.240 nan 0.000 0.444 312 K N 0.718 120.963 120.400 -0.257 0.000 2.032 312 K HA -0.194 4.126 4.320 0.000 0.000 0.209 312 K C 2.380 178.798 176.600 -0.303 0.000 1.048 312 K CA 1.260 57.412 56.287 -0.226 0.000 0.927 312 K CB -0.061 32.346 32.500 -0.155 0.000 0.712 312 K HN 0.203 nan 8.250 nan 0.000 0.441 313 Q N 0.780 120.293 119.800 -0.478 0.000 2.002 313 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 313 Q C 2.271 177.950 176.000 -0.534 0.000 0.988 313 Q CA 1.332 56.849 55.803 -0.475 0.000 0.843 313 Q CB -0.636 27.741 28.738 -0.602 0.000 0.908 313 Q HN 0.341 nan 8.270 nan 0.000 0.420 314 L N 1.768 122.689 121.223 -0.503 0.000 2.042 314 L HA -0.191 4.149 4.340 0.000 0.000 0.210 314 L C 1.877 178.522 176.870 -0.376 0.000 1.076 314 L CA 1.993 56.545 54.840 -0.479 0.000 0.749 314 L CB -0.879 40.956 42.059 -0.373 0.000 0.893 314 L HN 0.175 nan 8.230 nan 0.000 0.432 315 N N -0.170 118.357 118.700 -0.288 0.000 2.244 315 N HA -0.229 4.512 4.740 0.000 0.000 0.183 315 N C 1.856 177.267 175.510 -0.166 0.000 1.016 315 N CA 1.447 54.379 53.050 -0.197 0.000 0.866 315 N CB -0.075 38.319 38.487 -0.155 0.000 0.980 315 N HN 0.640 nan 8.380 nan 0.000 0.430 316 E N -0.401 119.678 120.200 -0.202 0.000 2.371 316 E HA 0.046 4.396 4.350 0.000 0.000 0.194 316 E C -0.006 176.502 176.600 -0.153 0.000 1.012 316 E CA -0.160 56.163 56.400 -0.129 0.000 0.860 316 E CB 0.113 29.767 29.700 -0.077 0.000 0.811 316 E HN 0.344 nan 8.360 nan 0.000 0.502 317 I N 3.295 123.647 120.570 -0.364 0.000 2.792 317 I HA -0.112 4.058 4.170 0.000 0.000 0.284 317 I C 0.349 176.458 176.117 -0.014 0.000 1.166 317 I CA 0.051 61.109 61.300 -0.403 0.000 1.375 317 I CB -0.318 37.296 38.000 -0.644 0.000 1.421 317 I HN 0.092 nan 8.210 nan 0.000 0.544 318 N N 5.822 124.569 118.700 0.078 0.000 2.499 318 N HA -0.012 4.728 4.740 0.000 0.000 0.281 318 N C 0.688 176.245 175.510 0.078 0.000 1.098 318 N CA -0.092 53.027 53.050 0.114 0.000 0.979 318 N CB 0.795 39.335 38.487 0.089 0.000 1.121 318 N HN 0.451 nan 8.380 nan 0.000 0.466 319 Y N 3.216 123.455 120.300 -0.101 0.000 2.030 319 Y HA -0.253 4.297 4.550 0.000 0.000 0.272 319 Y C 1.037 176.694 175.900 -0.405 0.000 1.185 319 Y CA 1.952 59.711 58.100 -0.569 0.000 1.120 319 Y CB 0.175 38.385 38.460 -0.418 0.000 0.955 319 Y HN 0.655 nan 8.280 nan 0.000 0.495 320 E N 0.333 120.605 120.200 0.120 0.000 2.335 320 E HA -0.114 4.236 4.350 0.000 0.000 0.191 320 E C 0.953 177.536 176.600 -0.027 0.000 1.150 320 E CA 0.295 56.753 56.400 0.097 0.000 1.001 320 E CB -0.179 29.599 29.700 0.130 0.000 1.127 320 E HN 0.511 nan 8.360 nan 0.000 0.462 321 D N 1.625 121.944 120.400 -0.136 0.000 2.123 321 D HA -0.130 4.510 4.640 0.000 0.000 0.196 321 D C 0.288 176.462 176.300 -0.209 0.000 0.992 321 D CA 1.096 54.990 54.000 -0.178 0.000 0.833 321 D CB 0.200 40.871 40.800 -0.214 0.000 0.954 321 D HN 0.488 nan 8.370 nan 0.000 0.455 322 H N -1.823 117.225 119.070 -0.036 0.000 2.991 322 H HA 0.354 4.910 4.556 0.000 0.000 0.304 322 H C 0.365 175.661 175.328 -0.054 0.000 1.040 322 H CA -0.598 55.435 56.048 -0.025 0.000 1.410 322 H CB 1.448 31.213 29.762 0.004 0.000 1.529 322 H HN -0.093 nan 8.280 nan 0.000 0.509 323 K N 2.413 122.880 120.400 0.112 0.000 2.354 323 K HA 0.046 4.366 4.320 0.000 0.000 0.194 323 K C 0.669 177.307 176.600 0.065 0.000 1.045 323 K CA -0.057 56.279 56.287 0.081 0.000 1.026 323 K CB 0.529 33.080 32.500 0.085 0.000 0.866 323 K HN 0.314 nan 8.250 nan 0.000 0.530 324 L N 1.661 122.925 121.223 0.070 0.000 2.027 324 L HA -0.074 4.266 4.340 0.000 0.000 0.206 324 L C 0.518 177.417 176.870 0.049 0.000 1.074 324 L CA 1.688 56.561 54.840 0.055 0.000 0.745 324 L CB -0.099 41.994 42.059 0.057 0.000 0.898 324 L HN -0.032 nan 8.230 nan 0.000 0.433 325 K N -0.409 120.022 120.400 0.052 0.000 2.403 325 K HA 0.176 4.496 4.320 0.000 0.000 0.235 325 K C 1.056 177.639 176.600 -0.028 0.000 1.142 325 K CA 0.233 56.539 56.287 0.031 0.000 1.114 325 K CB 0.255 32.802 32.500 0.080 0.000 1.777 325 K HN 0.084 nan 8.250 nan 0.000 0.424 326 S N -0.194 115.496 115.700 -0.015 0.000 2.653 326 S HA -0.041 4.429 4.470 0.000 0.000 0.233 326 S C 1.125 175.696 174.600 -0.048 0.000 0.970 326 S CA -0.292 57.889 58.200 -0.033 0.000 0.947 326 S CB -0.307 62.893 63.200 0.000 0.000 0.771 326 S HN 0.512 nan 8.310 nan 0.000 0.538 327 G N 0.573 109.344 108.800 -0.050 0.000 2.690 327 G HA2 0.367 4.327 3.960 0.000 0.000 0.239 327 G HA3 0.367 4.327 3.960 0.000 0.000 0.239 327 G C -0.316 174.549 174.900 -0.058 0.000 1.233 327 G CA -0.223 44.850 45.100 -0.045 0.000 0.847 327 G HN 0.327 nan 8.290 nan 0.000 0.588 328 T N 0.437 114.992 114.554 0.001 0.000 3.514 328 T HA 0.158 4.509 4.350 0.000 0.000 0.259 328 T C 0.344 175.161 174.700 0.197 0.000 1.466 328 T CA -0.461 61.678 62.100 0.064 0.000 1.562 328 T CB -0.336 68.585 68.868 0.089 0.000 0.924 328 T HN 0.610 nan 8.240 nan 0.000 0.678 329 N N 1.394 120.182 118.700 0.147 0.000 2.466 329 N HA 0.047 4.787 4.740 0.000 0.000 0.263 329 N C 1.032 176.625 175.510 0.139 0.000 1.178 329 N CA -0.084 53.027 53.050 0.103 0.000 0.983 329 N CB 0.457 38.917 38.487 -0.045 0.000 1.331 329 N HN 0.176 nan 8.380 nan 0.000 0.500 330 T N 2.134 116.724 114.554 0.059 0.000 2.896 330 T HA -0.119 4.231 4.350 0.000 0.000 0.263 330 T C 1.795 176.323 174.700 -0.286 0.000 1.050 330 T CA 0.719 62.680 62.100 -0.232 0.000 1.140 330 T CB 0.025 68.778 68.868 -0.192 0.000 0.877 330 T HN 0.513 nan 8.240 nan 0.000 0.457 331 K N 1.131 121.404 120.400 -0.211 0.000 2.113 331 K HA -0.218 4.102 4.320 0.000 0.000 0.208 331 K C 2.260 178.771 176.600 -0.148 0.000 1.047 331 K CA 1.458 57.639 56.287 -0.176 0.000 0.928 331 K CB -0.038 32.380 32.500 -0.136 0.000 0.716 331 K HN 0.021 nan 8.250 nan 0.000 0.446 332 K N 0.652 120.975 120.400 -0.128 0.000 2.103 332 K HA -0.002 4.318 4.320 0.000 0.000 0.204 332 K C 1.727 178.269 176.600 -0.098 0.000 1.052 332 K CA 1.434 57.665 56.287 -0.094 0.000 0.945 332 K CB -0.417 32.035 32.500 -0.080 0.000 0.722 332 K HN 0.236 nan 8.250 nan 0.000 0.443 333 A N 0.814 123.518 122.820 -0.193 0.000 1.858 333 A HA -0.097 4.223 4.320 0.000 0.000 0.216 333 A C 2.214 179.702 177.584 -0.160 0.000 1.190 333 A CA 1.703 53.599 52.037 -0.234 0.000 0.617 333 A CB -0.795 17.778 19.000 -0.711 0.000 0.827 333 A HN 0.313 nan 8.150 nan 0.000 0.443 334 L N -0.741 120.366 121.223 -0.195 0.000 2.201 334 L HA -0.203 4.137 4.340 0.000 0.000 0.212 334 L C 2.815 179.643 176.870 -0.070 0.000 1.105 334 L CA 1.493 56.258 54.840 -0.125 0.000 0.775 334 L CB -0.493 41.484 42.059 -0.138 0.000 0.913 334 L HN 0.614 nan 8.230 nan 0.000 0.440 335 Q N 0.329 120.082 119.800 -0.080 0.000 2.170 335 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 335 Q C 2.243 178.250 176.000 0.011 0.000 0.976 335 Q CA 1.649 57.417 55.803 -0.058 0.000 0.858 335 Q CB 0.031 28.721 28.738 -0.080 0.000 0.907 335 Q HN 0.532 nan 8.270 nan 0.000 0.433 336 A N -0.304 122.525 122.820 0.015 0.000 1.930 336 A HA -0.057 4.263 4.320 0.000 0.000 0.215 336 A C 2.135 179.758 177.584 0.065 0.000 1.176 336 A CA 1.043 53.112 52.037 0.054 0.000 0.632 336 A CB -0.446 18.594 19.000 0.067 0.000 0.819 336 A HN 0.278 nan 8.150 nan 0.000 0.445 337 V N -1.126 118.806 119.914 0.030 0.000 2.469 337 V HA -0.302 3.818 4.120 0.000 0.000 0.251 337 V C 2.308 178.353 176.094 -0.080 0.000 1.064 337 V CA 2.054 64.337 62.300 -0.028 0.000 1.066 337 V CB -1.143 30.607 31.823 -0.120 0.000 0.667 337 V HN 0.718 nan 8.190 nan 0.000 0.461 338 Y N 1.438 121.650 120.300 -0.148 0.000 2.207 338 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 338 Y C 2.682 178.500 175.900 -0.136 0.000 1.156 338 Y CA 1.974 59.974 58.100 -0.166 0.000 1.182 338 Y CB -0.126 38.243 38.460 -0.152 0.000 0.979 338 Y HN 0.248 nan 8.280 nan 0.000 0.521 339 S N -0.060 115.672 115.700 0.052 0.000 2.406 339 S HA -0.167 4.303 4.470 0.000 0.000 0.228 339 S C 1.911 176.501 174.600 -0.017 0.000 1.020 339 S CA 1.248 59.452 58.200 0.005 0.000 0.965 339 S CB -0.251 62.989 63.200 0.067 0.000 0.798 339 S HN 0.421 nan 8.310 nan 0.000 0.488 340 M N 1.695 121.322 119.600 0.045 0.000 2.106 340 M HA -0.107 4.373 4.480 0.000 0.000 0.259 340 M C 2.173 178.565 176.300 0.155 0.000 1.068 340 M CA 1.604 57.002 55.300 0.164 0.000 1.100 340 M CB -1.188 31.627 32.600 0.360 0.000 1.351 340 M HN 0.526 nan 8.290 nan 0.000 0.404 341 M N -2.859 116.746 119.600 0.008 0.000 2.465 341 M HA 0.182 4.662 4.480 0.000 0.000 0.249 341 M C 0.860 177.039 176.300 -0.202 0.000 1.130 341 M CA 0.203 55.506 55.300 0.005 0.000 1.067 341 M CB -0.047 32.480 32.600 -0.123 0.000 1.394 341 M HN -0.038 nan 8.290 nan 0.000 0.483 342 S N 3.188 118.654 115.700 -0.390 0.000 2.519 342 S HA 0.151 4.621 4.470 0.000 0.000 0.320 342 S C -0.136 174.267 174.600 -0.328 0.000 1.179 342 S CA -0.731 57.114 58.200 -0.593 0.000 1.173 342 S CB -0.510 62.384 63.200 -0.510 0.000 1.224 342 S HN 0.421 nan 8.310 nan 0.000 0.542 343 W N 5.575 126.786 121.300 -0.147 0.000 2.148 343 W HA 0.401 5.061 4.660 0.000 0.000 0.347 343 W C -2.396 174.072 176.519 -0.085 0.000 1.288 343 W CA -2.673 54.607 57.345 -0.109 0.000 1.252 343 W CB -1.015 28.340 29.460 -0.175 0.000 1.156 343 W HN 0.361 nan 8.180 nan 0.000 0.580 344 P HA -0.086 nan 4.420 nan 0.000 0.262 344 P C 0.202 177.616 177.300 0.189 0.000 1.455 344 P CA 0.644 63.827 63.100 0.139 0.000 1.217 344 P CB 0.001 31.763 31.700 0.104 0.000 1.625 345 D N 1.602 122.102 120.400 0.165 0.000 3.507 345 D HA -0.180 4.460 4.640 0.000 0.000 0.195 345 D C 0.410 176.861 176.300 0.252 0.000 1.323 345 D CA 0.782 54.873 54.000 0.152 0.000 1.106 345 D CB -1.010 39.841 40.800 0.084 0.000 0.619 345 D HN 0.263 nan 8.370 nan 0.000 0.732 346 D N 0.378 120.856 120.400 0.130 0.000 2.379 346 D HA 0.087 4.727 4.640 0.000 0.000 0.243 346 D C 0.081 176.381 176.300 0.001 0.000 1.088 346 D CA 0.572 54.622 54.000 0.084 0.000 0.925 346 D CB -0.215 40.611 40.800 0.043 0.000 0.888 346 D HN 0.256 nan 8.370 nan 0.000 0.529 347 V N -1.671 118.225 119.914 -0.030 0.000 2.409 347 V HA 0.520 4.640 4.120 0.000 0.000 0.290 347 V C -2.896 172.890 176.094 -0.514 0.000 1.017 347 V CA -2.415 59.774 62.300 -0.185 0.000 0.841 347 V CB 2.008 33.781 31.823 -0.082 0.000 1.003 347 V HN -0.261 nan 8.190 nan 0.000 0.426 348 P HA 0.429 nan 4.420 nan 0.000 0.276 348 P C -2.450 174.557 177.300 -0.489 0.000 1.253 348 P CA -0.912 61.445 63.100 -1.239 0.000 0.766 348 P CB 0.199 31.188 31.700 -1.185 0.000 0.845 349 P HA -0.017 nan 4.420 nan 0.000 0.272 349 P C 0.013 177.401 177.300 0.147 0.000 1.248 349 P CA -0.251 62.843 63.100 -0.009 0.000 0.799 349 P CB 0.327 32.071 31.700 0.073 0.000 0.997 350 E N 0.945 121.205 120.200 0.100 0.000 2.480 350 E HA 0.009 4.359 4.350 0.000 0.000 0.258 350 E C 0.586 177.239 176.600 0.089 0.000 0.984 350 E CA 0.482 56.931 56.400 0.081 0.000 0.930 350 E CB -0.553 29.174 29.700 0.044 0.000 0.936 350 E HN 0.730 nan 8.360 nan 0.000 0.466 351 G N 6.875 115.683 108.800 0.012 0.000 2.424 351 G HA2 -0.235 3.725 3.960 0.000 0.000 0.290 351 G HA3 -0.235 3.725 3.960 0.000 0.000 0.290 351 G C 0.830 175.656 174.900 -0.123 0.000 0.912 351 G CA 0.628 45.649 45.100 -0.131 0.000 1.142 351 G HN 0.836 nan 8.290 nan 0.000 0.501 352 W N 0.942 122.203 121.300 -0.065 0.000 2.335 352 W HA -0.248 4.412 4.660 0.000 0.000 0.311 352 W C 1.561 178.091 176.519 0.017 0.000 1.213 352 W CA 1.305 58.642 57.345 -0.014 0.000 1.274 352 W CB -1.365 28.057 29.460 -0.064 0.000 1.148 352 W HN 0.527 nan 8.180 nan 0.000 0.498 353 N N 1.675 119.847 118.700 -0.879 0.000 2.430 353 N HA -0.244 4.496 4.740 0.000 0.000 0.186 353 N C 1.508 176.741 175.510 -0.463 0.000 1.032 353 N CA 1.765 54.326 53.050 -0.815 0.000 0.893 353 N CB -1.046 36.595 38.487 -1.409 0.000 0.957 353 N HN 0.081 nan 8.380 nan 0.000 0.442 354 R N 0.402 120.752 120.500 -0.249 0.000 2.299 354 R HA 0.177 4.517 4.340 0.000 0.000 0.197 354 R C -0.382 176.015 176.300 0.163 0.000 0.971 354 R CA 0.209 56.311 56.100 0.004 0.000 1.030 354 R CB -0.775 29.506 30.300 -0.031 0.000 0.932 354 R HN 0.163 nan 8.270 nan 0.000 0.477 355 T N 2.333 116.958 114.554 0.119 0.000 2.869 355 T HA 0.316 4.666 4.350 0.000 0.000 0.295 355 T C -0.142 174.637 174.700 0.131 0.000 0.987 355 T CA -0.517 61.631 62.100 0.080 0.000 1.109 355 T CB 0.906 69.782 68.868 0.013 0.000 0.932 355 T HN 0.010 nan 8.240 nan 0.000 0.518 356 R N 2.456 122.977 120.500 0.036 0.000 2.459 356 R HA 0.333 4.674 4.340 0.000 0.000 0.281 356 R C -0.125 176.107 176.300 -0.114 0.000 1.050 356 R CA -0.401 55.744 56.100 0.075 0.000 1.055 356 R CB 0.483 30.792 30.300 0.015 0.000 1.045 356 R HN 0.702 nan 8.270 nan 0.000 0.495 357 H N 0.781 120.010 119.070 0.264 0.000 2.658 357 H HA 0.367 4.923 4.556 0.000 0.000 0.337 357 H C -0.774 174.731 175.328 0.295 0.000 1.009 357 H CA -0.649 55.595 56.048 0.328 0.000 1.231 357 H CB 2.067 32.022 29.762 0.322 0.000 1.508 357 H HN 0.115 nan 8.280 nan 0.000 0.517 358 V N 6.090 126.263 119.914 0.432 0.000 2.409 358 V HA 0.270 4.390 4.120 0.000 0.000 0.290 358 V C 0.245 176.615 176.094 0.461 0.000 1.017 358 V CA -0.519 62.011 62.300 0.383 0.000 0.841 358 V CB 1.640 33.636 31.823 0.289 0.000 1.003 358 V HN 0.596 nan 8.190 nan 0.000 0.426 359 I N 5.994 126.798 120.570 0.390 0.000 2.315 359 I HA 0.446 4.616 4.170 0.000 0.000 0.291 359 I C -0.252 176.078 176.117 0.356 0.000 1.006 359 I CA -0.253 61.252 61.300 0.341 0.000 1.265 359 I CB 1.422 39.524 38.000 0.171 0.000 1.387 359 I HN 0.477 nan 8.210 nan 0.000 0.475 360 I N 7.650 128.425 120.570 0.341 0.000 2.523 360 I HA 0.169 4.339 4.170 0.000 0.000 0.281 360 I C -0.392 175.904 176.117 0.298 0.000 1.126 360 I CA -0.600 60.920 61.300 0.365 0.000 1.187 360 I CB 0.794 38.969 38.000 0.293 0.000 1.478 360 I HN 0.387 nan 8.210 nan 0.000 0.522 361 L N 6.401 127.796 121.223 0.287 0.000 2.367 361 L HA 0.363 4.703 4.340 0.000 0.000 0.275 361 L C -0.176 176.874 176.870 0.301 0.000 1.129 361 L CA 0.556 55.539 54.840 0.238 0.000 0.839 361 L CB 0.691 42.845 42.059 0.159 0.000 1.133 361 L HN 0.463 nan 8.230 nan 0.000 0.453 362 M N 5.853 125.614 119.600 0.268 0.000 2.325 362 M HA 0.262 4.742 4.480 0.000 0.000 0.305 362 M C -0.160 176.290 176.300 0.250 0.000 1.047 362 M CA -0.091 55.366 55.300 0.261 0.000 0.981 362 M CB 0.879 33.553 32.600 0.124 0.000 1.307 362 M HN 0.772 nan 8.290 nan 0.000 0.418 363 T N -0.788 113.922 114.554 0.261 0.000 2.883 363 T HA 0.356 4.706 4.350 0.000 0.000 0.284 363 T C 0.040 174.856 174.700 0.194 0.000 1.041 363 T CA -0.490 61.757 62.100 0.245 0.000 1.007 363 T CB 1.298 70.354 68.868 0.313 0.000 1.220 363 T HN 0.679 nan 8.240 nan 0.000 0.552 364 D N -0.780 119.721 120.400 0.168 0.000 2.402 364 D HA 0.249 4.889 4.640 0.000 0.000 0.216 364 D C 1.390 177.768 176.300 0.130 0.000 1.128 364 D CA 0.691 54.772 54.000 0.136 0.000 0.833 364 D CB -0.374 40.493 40.800 0.113 0.000 0.971 364 D HN 0.958 nan 8.370 nan 0.000 0.503 365 G N 1.049 109.946 108.800 0.162 0.000 2.435 365 G HA2 -0.332 3.628 3.960 0.000 0.000 0.245 365 G HA3 -0.332 3.628 3.960 0.000 0.000 0.245 365 G C 0.395 175.415 174.900 0.201 0.000 1.073 365 G CA 0.382 45.588 45.100 0.177 0.000 0.638 365 G HN 0.435 nan 8.290 nan 0.000 0.521 366 L N 3.710 125.009 121.223 0.126 0.000 2.617 366 L HA 0.283 4.623 4.340 0.000 0.000 0.282 366 L C 0.875 177.804 176.870 0.098 0.000 1.174 366 L CA -0.265 54.611 54.840 0.060 0.000 1.016 366 L CB -0.333 41.750 42.059 0.040 0.000 1.337 366 L HN 0.533 nan 8.230 nan 0.000 0.460 367 H N 1.666 120.766 119.070 0.049 0.000 2.505 367 H HA 0.284 4.840 4.556 0.000 0.000 0.338 367 H C -0.376 174.967 175.328 0.025 0.000 1.057 367 H CA -0.811 55.268 56.048 0.052 0.000 1.202 367 H CB 1.045 30.849 29.762 0.070 0.000 1.466 367 H HN 0.551 nan 8.280 nan 0.000 0.499 368 N N 3.461 122.185 118.700 0.040 0.000 2.414 368 N HA 0.054 4.794 4.740 0.000 0.000 0.189 368 N C 0.237 175.768 175.510 0.034 0.000 1.039 368 N CA -0.191 52.851 53.050 -0.014 0.000 0.889 368 N CB 0.303 38.783 38.487 -0.012 0.000 1.085 368 N HN 0.327 nan 8.380 nan 0.000 0.442 369 M N 0.847 120.475 119.600 0.046 0.000 2.242 369 M HA 0.337 4.817 4.480 0.000 0.000 0.344 369 M C 0.605 176.936 176.300 0.052 0.000 1.140 369 M CA 0.242 55.554 55.300 0.021 0.000 1.160 369 M CB 0.986 33.565 32.600 -0.035 0.000 1.491 369 M HN 0.600 nan 8.290 nan 0.000 0.459 370 G N 1.313 110.125 108.800 0.020 0.000 2.685 370 G HA2 -0.014 3.946 3.960 0.000 0.000 0.387 370 G HA3 -0.014 3.946 3.960 0.000 0.000 0.387 370 G C -0.255 174.675 174.900 0.049 0.000 1.324 370 G CA -0.642 44.465 45.100 0.012 0.000 0.878 370 G HN 1.029 nan 8.290 nan 0.000 0.527 371 G N -0.955 107.854 108.800 0.016 0.000 3.182 371 G HA2 0.503 4.463 3.960 0.000 0.000 0.167 371 G HA3 0.503 4.463 3.960 0.000 0.000 0.167 371 G C -0.608 174.327 174.900 0.058 0.000 1.537 371 G CA 0.977 46.096 45.100 0.032 0.000 1.046 371 G HN 0.924 nan 8.290 nan 0.000 0.580 372 D N -0.105 120.299 120.400 0.007 0.000 2.392 372 D HA 0.435 5.075 4.640 0.000 0.000 0.228 372 D C -1.711 174.526 176.300 -0.104 0.000 1.074 372 D CA -2.200 51.791 54.000 -0.016 0.000 0.838 372 D CB 1.864 42.676 40.800 0.020 0.000 1.067 372 D HN -0.148 nan 8.370 nan 0.000 0.511 373 P HA -0.092 nan 4.420 nan 0.000 0.229 373 P C 1.494 178.721 177.300 -0.121 0.000 1.150 373 P CA 0.351 63.340 63.100 -0.185 0.000 0.765 373 P CB 0.269 31.817 31.700 -0.253 0.000 0.783 374 I N -0.794 119.722 120.570 -0.090 0.000 2.226 374 I HA -0.213 3.957 4.170 0.000 0.000 0.245 374 I C 2.302 178.380 176.117 -0.066 0.000 1.100 374 I CA 1.917 63.178 61.300 -0.065 0.000 1.374 374 I CB -1.965 36.010 38.000 -0.042 0.000 1.057 374 I HN 0.095 nan 8.210 nan 0.000 0.413 375 T N 0.773 115.285 114.554 -0.069 0.000 2.803 375 T HA -0.099 4.251 4.350 0.000 0.000 0.269 375 T C 2.021 176.670 174.700 -0.086 0.000 1.052 375 T CA 1.293 63.350 62.100 -0.072 0.000 1.136 375 T CB -0.152 68.671 68.868 -0.074 0.000 0.864 375 T HN 0.116 nan 8.240 nan 0.000 0.467 376 V N 2.024 121.880 119.914 -0.097 0.000 2.358 376 V HA -0.102 4.018 4.120 0.000 0.000 0.246 376 V C 2.570 178.626 176.094 -0.063 0.000 1.047 376 V CA 1.235 63.475 62.300 -0.099 0.000 1.035 376 V CB -0.533 31.225 31.823 -0.107 0.000 0.658 376 V HN 0.507 nan 8.190 nan 0.000 0.452 377 I N 0.552 121.085 120.570 -0.062 0.000 2.361 377 I HA -0.181 3.989 4.170 0.000 0.000 0.251 377 I C 2.066 178.158 176.117 -0.041 0.000 1.133 377 I CA 1.544 62.814 61.300 -0.050 0.000 1.413 377 I CB -1.213 36.754 38.000 -0.056 0.000 1.073 377 I HN 0.355 nan 8.210 nan 0.000 0.424 378 D N 0.570 120.942 120.400 -0.046 0.000 2.234 378 D HA -0.094 4.546 4.640 0.000 0.000 0.205 378 D C 2.116 178.396 176.300 -0.033 0.000 0.962 378 D CA 0.697 54.672 54.000 -0.041 0.000 0.855 378 D CB 0.046 40.818 40.800 -0.047 0.000 0.951 378 D HN 0.439 nan 8.370 nan 0.000 0.500 379 E N 0.298 120.476 120.200 -0.037 0.000 2.046 379 E HA -0.015 4.335 4.350 0.000 0.000 0.190 379 E C 2.190 178.843 176.600 0.088 0.000 0.982 379 E CA 0.409 56.797 56.400 -0.019 0.000 0.800 379 E CB 0.065 29.687 29.700 -0.130 0.000 0.756 379 E HN 0.262 nan 8.360 nan 0.000 0.449 380 I N 0.993 121.617 120.570 0.090 0.000 2.454 380 I HA -0.200 3.970 4.170 0.000 0.000 0.254 380 I C 2.471 178.588 176.117 -0.000 0.000 1.156 380 I CA 0.482 61.808 61.300 0.044 0.000 1.433 380 I CB -0.206 37.781 38.000 -0.021 0.000 1.082 380 I HN 0.005 nan 8.210 nan 0.000 0.432 381 R N 0.929 121.428 120.500 -0.000 0.000 2.159 381 R HA -0.207 4.133 4.340 0.000 0.000 0.237 381 R C 1.627 177.926 176.300 -0.002 0.000 1.131 381 R CA 1.709 57.806 56.100 -0.006 0.000 0.982 381 R CB -0.493 29.793 30.300 -0.022 0.000 0.868 381 R HN 0.400 nan 8.270 nan 0.000 0.453 382 D N -0.610 119.794 120.400 0.007 0.000 2.323 382 D HA -0.067 4.573 4.640 0.000 0.000 0.218 382 D C 1.879 178.220 176.300 0.069 0.000 0.973 382 D CA 0.092 54.098 54.000 0.010 0.000 0.890 382 D CB 0.014 40.816 40.800 0.004 0.000 1.011 382 D HN 0.006 nan 8.370 nan 0.000 0.499 383 L N 0.775 122.024 121.223 0.044 0.000 2.012 383 L HA -0.098 4.242 4.340 0.000 0.000 0.210 383 L C 1.615 178.562 176.870 0.128 0.000 1.073 383 L CA 1.490 56.316 54.840 -0.024 0.000 0.748 383 L CB -0.776 41.132 42.059 -0.253 0.000 0.891 383 L HN 0.190 nan 8.230 nan 0.000 0.431 384 L N -1.166 120.128 121.223 0.120 0.000 2.675 384 L HA -0.085 4.255 4.340 0.000 0.000 0.239 384 L C 0.378 177.477 176.870 0.382 0.000 1.151 384 L CA -0.054 54.942 54.840 0.260 0.000 0.905 384 L CB -0.735 41.387 42.059 0.105 0.000 1.057 384 L HN 0.275 nan 8.230 nan 0.000 0.435 385 Y N 0.729 121.144 120.300 0.191 0.000 3.078 385 Y HA -0.259 4.291 4.550 0.000 0.000 0.202 385 Y C -0.002 175.955 175.900 0.095 0.000 1.322 385 Y CA -0.155 58.040 58.100 0.159 0.000 1.118 385 Y CB -1.409 37.185 38.460 0.225 0.000 1.343 385 Y HN 0.144 nan 8.280 nan 0.000 0.499 386 I N 0.717 121.314 120.570 0.044 0.000 2.412 386 I HA 0.460 4.630 4.170 0.000 0.000 0.296 386 I C 1.350 177.438 176.117 -0.047 0.000 0.987 386 I CA -0.183 61.138 61.300 0.036 0.000 1.180 386 I CB 1.511 39.555 38.000 0.074 0.000 1.340 386 I HN 0.447 nan 8.210 nan 0.000 0.455 387 G N 4.678 113.459 108.800 -0.031 0.000 2.305 387 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 387 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 387 G C 0.493 175.328 174.900 -0.108 0.000 1.036 387 G CA 0.052 45.123 45.100 -0.049 0.000 0.887 387 G HN 0.602 nan 8.290 nan 0.000 0.505 388 K N -0.327 119.951 120.400 -0.203 0.000 2.501 388 K HA 0.275 4.596 4.320 0.000 0.000 0.204 388 K C -0.065 176.400 176.600 -0.225 0.000 1.067 388 K CA -0.067 56.047 56.287 -0.288 0.000 1.060 388 K CB 1.072 33.248 32.500 -0.540 0.000 0.873 388 K HN 0.466 nan 8.250 nan 0.000 0.540 389 D N -0.847 119.498 120.400 -0.093 0.000 2.596 389 D HA 0.452 5.093 4.640 0.000 0.000 0.234 389 D C 0.954 177.269 176.300 0.026 0.000 1.181 389 D CA -0.182 53.829 54.000 0.019 0.000 0.856 389 D CB 1.640 42.525 40.800 0.142 0.000 1.498 389 D HN -0.080 nan 8.370 nan 0.000 0.446 390 R N 1.390 121.912 120.500 0.037 0.000 2.060 390 R HA 0.132 4.472 4.340 0.000 0.000 0.225 390 R C 1.996 178.317 176.300 0.034 0.000 1.155 390 R CA 2.367 58.483 56.100 0.028 0.000 0.930 390 R CB -1.773 28.543 30.300 0.026 0.000 0.829 390 R HN 0.529 nan 8.270 nan 0.000 0.433 391 K N 0.915 121.340 120.400 0.042 0.000 2.404 391 K HA 0.153 4.473 4.320 0.000 0.000 0.194 391 K C 0.645 177.277 176.600 0.054 0.000 1.023 391 K CA 0.495 56.807 56.287 0.041 0.000 1.094 391 K CB -0.355 32.166 32.500 0.035 0.000 0.841 391 K HN 0.650 nan 8.250 nan 0.000 0.523 392 N N 0.620 119.363 118.700 0.072 0.000 2.791 392 N HA 0.157 4.897 4.740 0.000 0.000 0.265 392 N C -2.415 173.160 175.510 0.109 0.000 1.580 392 N CA -1.553 51.553 53.050 0.095 0.000 0.809 392 N CB 1.499 40.050 38.487 0.106 0.000 1.178 392 N HN -0.074 nan 8.380 nan 0.000 0.499 393 P HA -0.057 nan 4.420 nan 0.000 0.217 393 P C -0.327 177.043 177.300 0.116 0.000 1.150 393 P CA 0.786 63.932 63.100 0.076 0.000 0.832 393 P CB 0.223 31.959 31.700 0.060 0.000 0.787 394 R N -1.125 119.482 120.500 0.178 0.000 3.531 394 R HA -0.155 4.185 4.340 0.000 0.000 0.280 394 R C 0.176 176.651 176.300 0.291 0.000 1.130 394 R CA 0.167 56.447 56.100 0.299 0.000 0.757 394 R CB -1.875 28.548 30.300 0.205 0.000 1.218 394 R HN 0.315 nan 8.270 nan 0.000 0.454 395 E N 0.300 120.608 120.200 0.179 0.000 2.502 395 E HA -0.044 4.306 4.350 0.000 0.000 0.194 395 E C 0.425 177.080 176.600 0.093 0.000 1.062 395 E CA 0.482 56.950 56.400 0.113 0.000 0.867 395 E CB 0.263 29.996 29.700 0.054 0.000 0.888 395 E HN 0.372 nan 8.360 nan 0.000 0.510 396 D N -0.781 119.672 120.400 0.088 0.000 2.349 396 D HA -0.021 4.619 4.640 0.000 0.000 0.214 396 D C 0.371 176.538 176.300 -0.221 0.000 1.063 396 D CA 0.268 54.202 54.000 -0.112 0.000 0.847 396 D CB 0.038 40.680 40.800 -0.264 0.000 0.933 396 D HN 0.265 nan 8.370 nan 0.000 0.513 397 Y N 0.154 120.520 120.300 0.111 0.000 2.681 397 Y HA 0.372 4.922 4.550 0.000 0.000 0.267 397 Y C 0.009 176.031 175.900 0.203 0.000 1.166 397 Y CA -0.536 57.663 58.100 0.165 0.000 1.209 397 Y CB 0.711 39.289 38.460 0.198 0.000 1.161 397 Y HN -0.193 nan 8.280 nan 0.000 0.534 398 L N 1.214 122.578 121.223 0.235 0.000 2.620 398 L HA 0.473 4.813 4.340 0.000 0.000 0.261 398 L C -1.961 174.966 176.870 0.095 0.000 0.978 398 L CA -0.603 54.344 54.840 0.178 0.000 0.897 398 L CB 1.193 43.323 42.059 0.120 0.000 1.207 398 L HN -0.021 nan 8.230 nan 0.000 0.425 399 D N 4.258 124.743 120.400 0.141 0.000 2.446 399 D HA 0.420 5.060 4.640 0.000 0.000 0.251 399 D C -0.692 175.655 176.300 0.078 0.000 1.137 399 D CA -0.111 53.946 54.000 0.094 0.000 0.890 399 D CB 1.924 42.904 40.800 0.300 0.000 1.071 399 D HN 0.172 nan 8.370 nan 0.000 0.528 400 V N 3.139 122.989 119.914 -0.107 0.000 2.385 400 V HA 0.246 4.366 4.120 0.000 0.000 0.269 400 V C -0.550 175.507 176.094 -0.060 0.000 1.043 400 V CA -0.395 61.897 62.300 -0.014 0.000 0.906 400 V CB -0.294 31.499 31.823 -0.050 0.000 0.995 400 V HN 0.406 nan 8.190 nan 0.000 0.467 401 Y N 3.213 123.674 120.300 0.268 0.000 2.360 401 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 401 Y C 0.060 176.115 175.900 0.258 0.000 1.039 401 Y CA -0.838 57.440 58.100 0.297 0.000 1.109 401 Y CB 2.111 40.794 38.460 0.372 0.000 1.201 401 Y HN 0.344 nan 8.280 nan 0.000 0.458 402 V N 4.260 124.356 119.914 0.304 0.000 2.483 402 V HA 0.352 4.472 4.120 0.000 0.000 0.297 402 V C -1.021 175.171 176.094 0.163 0.000 1.027 402 V CA -1.171 61.281 62.300 0.254 0.000 0.855 402 V CB 1.261 33.171 31.823 0.145 0.000 0.995 402 V HN 0.534 nan 8.190 nan 0.000 0.424 403 F N 2.377 122.452 119.950 0.207 0.000 2.361 403 F HA 0.550 5.078 4.527 0.000 0.000 0.364 403 F C 1.228 177.110 175.800 0.136 0.000 1.120 403 F CA -0.454 57.654 58.000 0.179 0.000 1.102 403 F CB 1.621 40.689 39.000 0.113 0.000 1.183 403 F HN 0.609 nan 8.300 nan 0.000 0.476 404 G N 4.571 113.506 108.800 0.225 0.000 2.778 404 G HA2 0.370 4.330 3.960 0.000 0.000 0.287 404 G HA3 0.370 4.330 3.960 0.000 0.000 0.287 404 G C 0.026 175.028 174.900 0.170 0.000 0.747 404 G CA -0.386 44.815 45.100 0.168 0.000 1.961 404 G HN 0.556 nan 8.290 nan 0.000 0.539 405 V N 1.068 121.090 119.914 0.180 0.000 3.083 405 V HA 0.934 5.054 4.120 0.000 0.000 0.306 405 V C 0.934 177.105 176.094 0.128 0.000 1.077 405 V CA -0.136 62.254 62.300 0.149 0.000 1.073 405 V CB 0.720 32.628 31.823 0.142 0.000 1.081 405 V HN 1.822 nan 8.190 nan 0.000 0.474 406 G N 2.862 111.732 108.800 0.116 0.000 2.733 406 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 406 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 406 G C -1.722 173.227 174.900 0.081 0.000 1.373 406 G CA -0.159 45.003 45.100 0.102 0.000 0.838 406 G HN 0.870 nan 8.290 nan 0.000 0.588 407 P HA 0.017 nan 4.420 nan 0.000 0.204 407 P C 1.063 178.392 177.300 0.049 0.000 1.012 407 P CA 0.553 63.684 63.100 0.052 0.000 0.835 407 P CB 0.009 31.735 31.700 0.043 0.000 0.603 408 L N 0.374 121.621 121.223 0.041 0.000 2.654 408 L HA 0.058 4.398 4.340 0.000 0.000 0.271 408 L C 0.495 177.391 176.870 0.043 0.000 1.169 408 L CA 0.520 55.381 54.840 0.036 0.000 0.947 408 L CB -0.940 41.135 42.059 0.027 0.000 1.232 408 L HN -0.042 nan 8.230 nan 0.000 0.486 409 V N 5.595 125.535 119.914 0.044 0.000 2.588 409 V HA 0.383 4.503 4.120 0.000 0.000 0.304 409 V C 0.237 176.357 176.094 0.042 0.000 1.042 409 V CA -0.959 61.372 62.300 0.053 0.000 0.877 409 V CB 2.165 34.027 31.823 0.066 0.000 0.996 409 V HN 0.807 nan 8.190 nan 0.000 0.425 410 N N 5.614 124.341 118.700 0.044 0.000 2.498 410 N HA 0.123 4.863 4.740 0.000 0.000 0.277 410 N C 1.100 176.633 175.510 0.038 0.000 1.208 410 N CA 0.231 53.301 53.050 0.034 0.000 1.029 410 N CB 0.764 39.269 38.487 0.029 0.000 1.403 410 N HN 0.728 nan 8.380 nan 0.000 0.500 411 Q N 1.622 121.439 119.800 0.027 0.000 2.096 411 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 411 Q C 1.520 177.529 176.000 0.016 0.000 0.982 411 Q CA 1.224 57.039 55.803 0.020 0.000 0.850 411 Q CB -0.206 28.537 28.738 0.008 0.000 0.901 411 Q HN 0.508 nan 8.270 nan 0.000 0.422 412 V N 1.841 121.763 119.914 0.013 0.000 2.380 412 V HA -0.297 3.823 4.120 0.000 0.000 0.251 412 V C 2.143 178.248 176.094 0.020 0.000 1.063 412 V CA 2.079 64.384 62.300 0.010 0.000 1.055 412 V CB -0.796 31.031 31.823 0.007 0.000 0.657 412 V HN 0.492 nan 8.190 nan 0.000 0.455 413 N N -0.253 118.470 118.700 0.038 0.000 2.135 413 N HA -0.095 4.645 4.740 0.000 0.000 0.186 413 N C 1.985 177.528 175.510 0.055 0.000 1.027 413 N CA 1.116 54.204 53.050 0.063 0.000 0.849 413 N CB -0.024 38.528 38.487 0.110 0.000 1.002 413 N HN 0.414 nan 8.380 nan 0.000 0.425 414 I N 1.728 122.330 120.570 0.053 0.000 2.091 414 I HA -0.334 3.836 4.170 0.000 0.000 0.239 414 I C 1.788 177.914 176.117 0.015 0.000 1.061 414 I CA 1.201 62.528 61.300 0.045 0.000 1.317 414 I CB -0.606 37.422 38.000 0.047 0.000 1.031 414 I HN 0.263 nan 8.210 nan 0.000 0.401 415 N N 1.277 119.976 118.700 -0.002 0.000 2.091 415 N HA -0.208 4.532 4.740 0.000 0.000 0.193 415 N C 1.830 177.323 175.510 -0.029 0.000 1.021 415 N CA 1.783 54.818 53.050 -0.024 0.000 0.862 415 N CB -0.624 37.846 38.487 -0.028 0.000 1.018 415 N HN 0.432 nan 8.380 nan 0.000 0.429 416 A N 0.972 123.782 122.820 -0.017 0.000 1.940 416 A HA -0.086 4.234 4.320 0.000 0.000 0.219 416 A C 2.393 179.957 177.584 -0.033 0.000 1.176 416 A CA 1.051 53.075 52.037 -0.023 0.000 0.631 416 A CB -0.683 18.312 19.000 -0.008 0.000 0.814 416 A HN 0.238 nan 8.150 nan 0.000 0.446 417 L N -0.684 120.525 121.223 -0.024 0.000 2.044 417 L HA 0.026 4.366 4.340 0.000 0.000 0.205 417 L C 1.832 178.674 176.870 -0.047 0.000 1.075 417 L CA 0.313 55.134 54.840 -0.032 0.000 0.747 417 L CB -0.724 41.327 42.059 -0.013 0.000 0.903 417 L HN 0.402 nan 8.230 nan 0.000 0.435 418 A N 0.044 122.838 122.820 -0.043 0.000 2.520 418 A HA 0.070 4.391 4.320 0.000 0.000 0.235 418 A C 0.568 178.050 177.584 -0.170 0.000 1.065 418 A CA 0.181 52.171 52.037 -0.080 0.000 0.764 418 A CB 0.139 19.109 19.000 -0.049 0.000 1.002 418 A HN 0.195 nan 8.150 nan 0.000 0.502 419 S N 0.333 115.836 115.700 -0.329 0.000 2.549 419 S HA 0.161 4.631 4.470 0.000 0.000 0.283 419 S C 0.354 174.697 174.600 -0.428 0.000 1.320 419 S CA -0.240 57.691 58.200 -0.449 0.000 1.058 419 S CB 0.043 62.816 63.200 -0.711 0.000 0.882 419 S HN 0.604 nan 8.310 nan 0.000 0.498 420 K N 4.601 124.851 120.400 -0.251 0.000 2.231 420 K HA 0.251 4.571 4.320 0.000 0.000 0.255 420 K C -0.683 175.842 176.600 -0.126 0.000 1.108 420 K CA -0.277 55.917 56.287 -0.155 0.000 0.997 420 K CB -0.078 32.363 32.500 -0.098 0.000 1.549 420 K HN 0.518 nan 8.250 nan 0.000 0.419 421 K N 2.181 122.515 120.400 -0.110 0.000 2.203 421 K HA 0.242 4.562 4.320 0.000 0.000 0.251 421 K C -1.016 175.595 176.600 0.019 0.000 0.944 421 K CA -1.063 55.207 56.287 -0.028 0.000 0.829 421 K CB 1.418 33.929 32.500 0.019 0.000 1.125 421 K HN 0.397 nan 8.250 nan 0.000 0.430 422 D N 1.632 122.040 120.400 0.013 0.000 2.382 422 D HA 0.053 4.693 4.640 0.000 0.000 0.245 422 D C 0.300 176.612 176.300 0.021 0.000 1.120 422 D CA 0.393 54.399 54.000 0.010 0.000 0.890 422 D CB 0.334 41.136 40.800 0.003 0.000 1.201 422 D HN 0.580 nan 8.370 nan 0.000 0.433 423 N N 0.481 119.187 118.700 0.010 0.000 2.708 423 N HA -0.214 4.526 4.740 0.000 0.000 0.251 423 N C -0.622 174.896 175.510 0.015 0.000 1.123 423 N CA 0.669 53.723 53.050 0.007 0.000 0.739 423 N CB -0.410 38.083 38.487 0.009 0.000 1.113 423 N HN 0.572 nan 8.380 nan 0.000 0.561 424 E N 0.114 120.331 120.200 0.028 0.000 2.359 424 E HA 0.451 4.802 4.350 0.000 0.000 0.266 424 E C -0.688 175.895 176.600 -0.030 0.000 0.920 424 E CA -0.665 55.748 56.400 0.022 0.000 0.788 424 E CB 1.728 31.500 29.700 0.119 0.000 1.279 424 E HN 0.034 nan 8.360 nan 0.000 0.438 425 Q N 0.509 120.212 119.800 -0.161 0.000 2.333 425 Q HA 0.321 4.661 4.340 0.000 0.000 0.267 425 Q C -1.185 174.555 176.000 -0.434 0.000 1.012 425 Q CA -0.035 55.616 55.803 -0.253 0.000 0.824 425 Q CB 1.020 29.602 28.738 -0.261 0.000 1.290 425 Q HN 0.646 nan 8.270 nan 0.000 0.449 426 H N 1.276 120.200 119.070 -0.243 0.000 3.540 426 H HA 0.362 4.919 4.556 0.000 0.000 0.259 426 H C -0.940 174.258 175.328 -0.217 0.000 1.197 426 H CA 0.082 56.021 56.048 -0.182 0.000 1.136 426 H CB 1.352 30.899 29.762 -0.358 0.000 1.605 426 H HN 0.278 nan 8.280 nan 0.000 0.657 427 V N 2.256 121.940 119.914 -0.384 0.000 2.326 427 V HA 0.291 4.411 4.120 0.000 0.000 0.281 427 V C -1.007 174.717 176.094 -0.617 0.000 1.015 427 V CA -0.472 61.622 62.300 -0.343 0.000 0.823 427 V CB 0.249 31.948 31.823 -0.207 0.000 1.009 427 V HN 0.127 nan 8.190 nan 0.000 0.436 428 F N 4.055 123.815 119.950 -0.317 0.000 2.508 428 F HA 0.683 5.210 4.527 0.000 0.000 0.325 428 F C 0.559 176.255 175.800 -0.173 0.000 1.090 428 F CA -0.764 57.032 58.000 -0.340 0.000 0.945 428 F CB 1.904 40.473 39.000 -0.719 0.000 1.156 428 F HN 0.375 nan 8.300 nan 0.000 0.463 429 K N 0.431 120.897 120.400 0.110 0.000 2.312 429 K HA 0.657 4.977 4.320 0.000 0.000 0.236 429 K C 0.371 177.055 176.600 0.139 0.000 1.079 429 K CA -0.868 55.481 56.287 0.104 0.000 0.900 429 K CB 1.023 33.554 32.500 0.051 0.000 1.297 429 K HN 0.286 nan 8.250 nan 0.000 0.498 430 V N 0.788 120.769 119.914 0.112 0.000 2.231 430 V HA -0.288 3.832 4.120 0.000 0.000 0.248 430 V C 2.414 178.560 176.094 0.087 0.000 1.054 430 V CA 2.364 64.726 62.300 0.103 0.000 1.015 430 V CB -0.713 31.157 31.823 0.079 0.000 0.638 430 V HN 0.823 nan 8.190 nan 0.000 0.444 431 K N 0.602 121.043 120.400 0.069 0.000 2.113 431 K HA -0.222 4.098 4.320 0.000 0.000 0.208 431 K C 1.627 178.265 176.600 0.064 0.000 1.047 431 K CA 1.858 58.178 56.287 0.055 0.000 0.928 431 K CB -0.736 31.788 32.500 0.041 0.000 0.716 431 K HN 0.525 nan 8.250 nan 0.000 0.446 432 D N -0.181 120.273 120.400 0.090 0.000 2.221 432 D HA -0.190 4.450 4.640 0.000 0.000 0.204 432 D C 1.726 178.067 176.300 0.070 0.000 0.982 432 D CA 0.905 54.969 54.000 0.106 0.000 0.857 432 D CB -0.080 40.842 40.800 0.202 0.000 0.934 432 D HN 0.205 nan 8.370 nan 0.000 0.475 433 M N 0.787 120.430 119.600 0.073 0.000 2.163 433 M HA -0.140 4.340 4.480 0.000 0.000 0.258 433 M C 0.612 176.925 176.300 0.022 0.000 1.071 433 M CA 1.215 56.536 55.300 0.036 0.000 1.093 433 M CB -1.232 31.394 32.600 0.043 0.000 1.285 433 M HN 0.054 nan 8.290 nan 0.000 0.420 434 E N 1.988 122.208 120.200 0.034 0.000 2.608 434 E HA -0.095 4.255 4.350 0.000 0.000 0.259 434 E C -0.095 176.529 176.600 0.039 0.000 0.951 434 E CA 0.009 56.429 56.400 0.034 0.000 0.945 434 E CB -0.149 29.570 29.700 0.032 0.000 0.916 434 E HN 0.289 nan 8.360 nan 0.000 0.477 435 N N 2.254 120.984 118.700 0.050 0.000 2.753 435 N HA -0.209 4.531 4.740 0.000 0.000 0.252 435 N C 0.356 175.916 175.510 0.083 0.000 1.071 435 N CA 0.396 53.487 53.050 0.070 0.000 0.690 435 N CB -1.534 36.989 38.487 0.059 0.000 0.906 435 N HN 0.536 nan 8.380 nan 0.000 0.552 436 L N 0.046 121.326 121.223 0.095 0.000 2.081 436 L HA -0.210 4.130 4.340 0.000 0.000 0.212 436 L C 2.226 179.204 176.870 0.180 0.000 1.080 436 L CA 1.462 56.334 54.840 0.054 0.000 0.754 436 L CB -0.159 42.029 42.059 0.216 0.000 0.893 436 L HN 0.289 nan 8.230 nan 0.000 0.433 437 E N 0.259 120.686 120.200 0.377 0.000 2.114 437 E HA -0.257 4.093 4.350 0.000 0.000 0.199 437 E C 1.738 178.610 176.600 0.453 0.000 1.008 437 E CA 1.659 58.371 56.400 0.520 0.000 0.810 437 E CB -0.351 29.584 29.700 0.393 0.000 0.739 437 E HN 0.565 nan 8.360 nan 0.000 0.456 438 D N -0.011 120.551 120.400 0.270 0.000 2.144 438 D HA -0.109 4.531 4.640 0.000 0.000 0.199 438 D C 2.140 178.516 176.300 0.127 0.000 0.984 438 D CA 0.643 54.756 54.000 0.188 0.000 0.834 438 D CB -0.303 40.559 40.800 0.104 0.000 0.955 438 D HN 0.044 nan 8.370 nan 0.000 0.465 439 V N 0.585 120.498 119.914 -0.002 0.000 2.270 439 V HA -0.229 3.891 4.120 0.000 0.000 0.245 439 V C 2.100 178.077 176.094 -0.195 0.000 1.043 439 V CA 1.329 63.503 62.300 -0.210 0.000 1.014 439 V CB -0.728 30.758 31.823 -0.562 0.000 0.645 439 V HN 0.061 nan 8.190 nan 0.000 0.447 440 F N -0.842 119.143 119.950 0.058 0.000 2.202 440 F HA -0.195 4.332 4.527 0.000 0.000 0.301 440 F C 2.266 178.191 175.800 0.208 0.000 1.082 440 F CA 1.610 59.673 58.000 0.105 0.000 1.313 440 F CB -1.057 38.049 39.000 0.178 0.000 1.024 440 F HN 0.127 nan 8.300 nan 0.000 0.495 441 Y N 1.235 121.672 120.300 0.229 0.000 2.030 441 Y HA -0.364 4.186 4.550 0.000 0.000 0.274 441 Y C 2.606 178.431 175.900 -0.126 0.000 1.153 441 Y CA 2.139 60.150 58.100 -0.148 0.000 1.115 441 Y CB -0.833 37.395 38.460 -0.387 0.000 0.969 441 Y HN -0.017 nan 8.280 nan 0.000 0.488 442 Q N 0.107 120.077 119.800 0.284 0.000 2.045 442 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 442 Q C 1.927 178.016 176.000 0.147 0.000 0.991 442 Q CA 2.433 58.367 55.803 0.219 0.000 0.851 442 Q CB -0.584 28.307 28.738 0.255 0.000 0.911 442 Q HN 0.759 nan 8.270 nan 0.000 0.418 443 M N -1.080 118.598 119.600 0.130 0.000 2.781 443 M HA 0.289 4.769 4.480 0.000 0.000 0.208 443 M C -0.702 175.613 176.300 0.026 0.000 1.231 443 M CA 0.569 55.886 55.300 0.029 0.000 1.029 443 M CB 0.030 32.444 32.600 -0.310 0.000 1.753 443 M HN -0.098 nan 8.290 nan 0.000 0.448 444 I N 1.795 122.392 120.570 0.046 0.000 2.649 444 I HA 0.232 4.402 4.170 0.000 0.000 0.289 444 I C -1.682 174.427 176.117 -0.014 0.000 1.222 444 I CA -0.766 60.547 61.300 0.021 0.000 1.046 444 I CB 2.297 40.364 38.000 0.112 0.000 1.272 444 I HN 0.272 nan 8.210 nan 0.000 0.425 445 D N 5.077 125.470 120.400 -0.011 0.000 2.549 445 D HA 0.214 4.854 4.640 0.000 0.000 0.251 445 D C -0.558 175.766 176.300 0.040 0.000 1.153 445 D CA -0.695 53.308 54.000 0.006 0.000 0.861 445 D CB 1.311 42.116 40.800 0.008 0.000 1.207 445 D HN 0.457 nan 8.370 nan 0.000 0.543 446 E N 1.386 121.662 120.200 0.127 0.000 2.515 446 E HA 0.046 4.396 4.350 0.000 0.000 0.315 446 E C 1.104 177.787 176.600 0.140 0.000 1.523 446 E CA -0.287 56.230 56.400 0.195 0.000 1.704 446 E CB 0.431 30.369 29.700 0.396 0.000 1.395 446 E HN 0.412 nan 8.360 nan 0.000 0.490 447 S N 1.510 117.260 115.700 0.083 0.000 2.369 447 S HA -0.277 4.193 4.470 0.000 0.000 0.225 447 S C 1.626 176.271 174.600 0.075 0.000 1.043 447 S CA 1.656 59.896 58.200 0.066 0.000 1.074 447 S CB 0.098 63.321 63.200 0.037 0.000 0.962 447 S HN 0.303 nan 8.310 nan 0.000 0.433 448 Q N 0.258 120.103 119.800 0.075 0.000 2.280 448 Q HA 0.384 4.724 4.340 0.000 0.000 0.201 448 Q C 0.364 176.421 176.000 0.096 0.000 0.890 448 Q CA 0.029 55.876 55.803 0.074 0.000 0.947 448 Q CB 0.666 29.436 28.738 0.053 0.000 1.081 448 Q HN 0.352 nan 8.270 nan 0.000 0.502 449 S N -0.165 115.617 115.700 0.136 0.000 2.526 449 S HA 0.271 4.741 4.470 0.000 0.000 0.245 449 S C 0.673 175.352 174.600 0.131 0.000 1.103 449 S CA -0.126 58.168 58.200 0.157 0.000 1.095 449 S CB 0.106 63.499 63.200 0.323 0.000 0.826 449 S HN 0.319 nan 8.310 nan 0.000 0.468 450 L N 0.947 122.243 121.223 0.121 0.000 2.567 450 L HA 0.102 4.442 4.340 0.000 0.000 0.225 450 L C 2.073 179.011 176.870 0.113 0.000 1.119 450 L CA 0.432 55.352 54.840 0.135 0.000 0.871 450 L CB -0.041 42.112 42.059 0.157 0.000 1.036 450 L HN 0.434 nan 8.230 nan 0.000 0.459 451 S N -1.311 114.431 115.700 0.071 0.000 2.502 451 S HA 0.160 4.630 4.470 0.000 0.000 0.215 451 S C 0.611 175.130 174.600 -0.136 0.000 1.009 451 S CA -0.393 57.816 58.200 0.015 0.000 0.908 451 S CB -0.041 63.231 63.200 0.120 0.000 0.801 451 S HN 0.032 nan 8.310 nan 0.000 0.505 452 L N 3.825 124.988 121.223 -0.100 0.000 2.499 452 L HA 0.204 4.544 4.340 0.000 0.000 0.273 452 L C 1.022 177.790 176.870 -0.170 0.000 1.195 452 L CA -0.544 54.216 54.840 -0.132 0.000 0.882 452 L CB -0.326 41.646 42.059 -0.144 0.000 1.133 452 L HN 0.588 nan 8.230 nan 0.000 0.483 453 c N 0.994 119.499 118.600 -0.158 0.000 2.403 453 c HA 0.759 5.329 4.570 0.000 0.000 0.361 453 c C 1.513 175.558 174.090 -0.075 0.000 1.274 453 c CA -0.373 55.874 56.329 -0.136 0.000 2.433 453 c CB 0.431 42.853 42.510 -0.145 0.000 2.323 453 c HN 1.229 nan 8.230 nan 0.000 0.614 454 G N 0.793 109.588 108.800 -0.008 0.000 2.233 454 G HA2 -0.311 3.649 3.960 0.000 0.000 0.270 454 G HA3 -0.311 3.649 3.960 0.000 0.000 0.270 454 G C -0.243 174.800 174.900 0.237 0.000 1.011 454 G CA 0.921 46.072 45.100 0.084 0.000 0.762 454 G HN 1.148 nan 8.290 nan 0.000 0.511 455 M N 0.353 120.023 119.600 0.116 0.000 2.238 455 M HA 0.652 5.132 4.480 0.000 0.000 0.350 455 M C -0.602 175.722 176.300 0.040 0.000 1.138 455 M CA -0.589 54.704 55.300 -0.012 0.000 1.040 455 M CB 1.687 34.134 32.600 -0.256 0.000 1.639 455 M HN -0.043 nan 8.290 nan 0.000 0.451 456 V N 4.606 124.534 119.914 0.023 0.000 2.760 456 V HA 0.426 4.546 4.120 0.000 0.000 0.309 456 V C -1.487 174.591 176.094 -0.026 0.000 1.077 456 V CA -0.636 61.686 62.300 0.037 0.000 0.910 456 V CB 2.063 33.933 31.823 0.079 0.000 1.008 456 V HN 0.919 nan 8.190 nan 0.000 0.424 457 W N 2.376 123.781 121.300 0.174 0.000 2.365 457 W HA 0.510 5.170 4.660 0.000 0.000 0.316 457 W C 1.045 177.695 176.519 0.219 0.000 1.164 457 W CA -0.290 57.222 57.345 0.278 0.000 1.204 457 W CB 1.280 31.015 29.460 0.459 0.000 1.213 457 W HN 0.526 nan 8.180 nan 0.000 0.539 458 E N 1.714 122.215 120.200 0.502 0.000 2.526 458 E HA -0.049 4.301 4.350 0.000 0.000 0.208 458 E C 0.605 177.338 176.600 0.222 0.000 0.997 458 E CA -0.043 56.512 56.400 0.258 0.000 0.961 458 E CB -0.166 29.648 29.700 0.190 0.000 1.030 458 E HN 0.533 nan 8.360 nan 0.000 0.483 459 H N 0.549 119.809 119.070 0.316 0.000 3.038 459 H HA 0.096 4.652 4.556 0.000 0.000 0.338 459 H C 0.990 176.362 175.328 0.074 0.000 1.041 459 H CA 0.396 56.563 56.048 0.199 0.000 1.394 459 H CB 1.101 30.979 29.762 0.193 0.000 1.357 459 H HN -0.063 nan 8.280 nan 0.000 0.600 460 R N 1.339 121.852 120.500 0.021 0.000 2.152 460 R HA -0.082 4.258 4.340 0.000 0.000 0.232 460 R C 1.008 177.229 176.300 -0.132 0.000 1.117 460 R CA 0.732 56.795 56.100 -0.062 0.000 0.981 460 R CB 0.164 30.460 30.300 -0.006 0.000 0.870 460 R HN 0.481 nan 8.270 nan 0.000 0.451 461 K N 0.422 120.780 120.400 -0.071 0.000 2.546 461 K HA 0.073 4.393 4.320 0.000 0.000 0.198 461 K C 0.069 176.521 176.600 -0.247 0.000 1.028 461 K CA 0.210 56.458 56.287 -0.064 0.000 1.150 461 K CB 0.598 33.106 32.500 0.013 0.000 0.876 461 K HN 0.185 nan 8.250 nan 0.000 0.508 462 G N 1.376 109.758 108.800 -0.697 0.000 2.343 462 G HA2 0.216 4.177 3.960 0.000 0.000 0.319 462 G HA3 0.216 4.177 3.960 0.000 0.000 0.319 462 G C 0.251 175.004 174.900 -0.246 0.000 1.126 462 G CA -0.382 44.270 45.100 -0.746 0.000 0.889 462 G HN 0.123 nan 8.290 nan 0.000 0.457 463 T N 0.314 114.856 114.554 -0.019 0.000 2.680 463 T HA 0.068 4.418 4.350 0.000 0.000 0.314 463 T C 0.928 175.657 174.700 0.049 0.000 1.045 463 T CA 0.014 62.168 62.100 0.090 0.000 1.025 463 T CB 0.849 69.859 68.868 0.236 0.000 1.000 463 T HN 0.338 nan 8.240 nan 0.000 0.535 464 D N -0.017 120.360 120.400 -0.037 0.000 2.158 464 D HA -0.101 4.539 4.640 0.000 0.000 0.197 464 D C 1.656 177.762 176.300 -0.323 0.000 0.995 464 D CA 1.668 55.528 54.000 -0.234 0.000 0.846 464 D CB -0.378 40.192 40.800 -0.383 0.000 0.941 464 D HN 0.729 nan 8.370 nan 0.000 0.456 465 Y N -0.110 120.134 120.300 -0.093 0.000 2.561 465 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 465 Y C 2.254 178.046 175.900 -0.180 0.000 1.141 465 Y CA 0.481 58.477 58.100 -0.174 0.000 1.303 465 Y CB -0.144 38.228 38.460 -0.148 0.000 1.015 465 Y HN 0.198 nan 8.280 nan 0.000 0.547 466 H N -0.034 119.055 119.070 0.032 0.000 2.524 466 H HA 0.009 4.565 4.556 0.000 0.000 0.282 466 H C 1.268 176.595 175.328 -0.001 0.000 1.016 466 H CA 1.073 57.167 56.048 0.077 0.000 1.270 466 H CB 0.469 30.299 29.762 0.113 0.000 1.394 466 H HN 0.440 nan 8.280 nan 0.000 0.568 467 K N 0.126 120.486 120.400 -0.067 0.000 2.365 467 K HA 0.057 4.377 4.320 0.000 0.000 0.195 467 K C 0.122 176.399 176.600 -0.539 0.000 1.079 467 K CA 0.283 56.446 56.287 -0.207 0.000 0.979 467 K CB 0.744 33.129 32.500 -0.192 0.000 0.929 467 K HN 0.013 nan 8.250 nan 0.000 0.523 468 Q N -0.008 119.393 119.800 -0.666 0.000 3.122 468 Q HA 0.173 4.513 4.340 0.000 0.000 0.282 468 Q C -2.399 173.028 176.000 -0.956 0.000 0.947 468 Q CA -1.527 53.536 55.803 -1.234 0.000 0.812 468 Q CB 1.517 29.659 28.738 -0.994 0.000 1.333 468 Q HN -0.077 nan 8.270 nan 0.000 0.430 469 P HA -0.169 nan 4.420 nan 0.000 0.217 469 P C 0.613 177.824 177.300 -0.149 0.000 1.150 469 P CA 0.993 63.934 63.100 -0.265 0.000 0.832 469 P CB -0.011 31.622 31.700 -0.112 0.000 0.787 470 W N -0.222 121.070 121.300 -0.012 0.000 2.402 470 W HA 0.035 4.695 4.660 0.000 0.000 0.286 470 W C 0.729 177.276 176.519 0.046 0.000 1.221 470 W CA -0.048 57.301 57.345 0.005 0.000 1.257 470 W CB -2.005 27.437 29.460 -0.030 0.000 1.120 470 W HN -0.139 nan 8.180 nan 0.000 0.551 471 Q N 2.168 121.826 119.800 -0.237 0.000 2.304 471 Q HA 0.337 4.678 4.340 0.000 0.000 0.301 471 Q C -0.543 175.543 176.000 0.144 0.000 1.063 471 Q CA 1.142 56.940 55.803 -0.007 0.000 0.947 471 Q CB 0.678 29.285 28.738 -0.218 0.000 1.201 471 Q HN 0.325 nan 8.270 nan 0.000 0.389 472 A N 4.209 127.129 122.820 0.168 0.000 2.486 472 A HA 0.566 4.886 4.320 0.000 0.000 0.300 472 A C -1.375 176.296 177.584 0.144 0.000 1.048 472 A CA -0.806 51.325 52.037 0.155 0.000 0.696 472 A CB 1.515 20.598 19.000 0.138 0.000 1.278 472 A HN 0.625 nan 8.150 nan 0.000 0.405 473 K N 2.982 123.461 120.400 0.131 0.000 2.316 473 K HA 0.606 4.926 4.320 0.000 0.000 0.267 473 K C -1.197 175.466 176.600 0.105 0.000 1.025 473 K CA -0.286 56.071 56.287 0.117 0.000 0.896 473 K CB 0.486 33.059 32.500 0.121 0.000 1.124 473 K HN 0.688 nan 8.250 nan 0.000 0.451 474 I N 2.091 122.728 120.570 0.111 0.000 2.437 474 I HA 0.238 4.408 4.170 0.000 0.000 0.298 474 I C -0.138 176.046 176.117 0.112 0.000 0.984 474 I CA -0.655 60.724 61.300 0.132 0.000 1.214 474 I CB 2.026 40.149 38.000 0.204 0.000 1.365 474 I HN 0.463 nan 8.210 nan 0.000 0.469 475 S N 4.114 119.890 115.700 0.127 0.000 2.526 475 S HA 0.595 5.065 4.470 0.000 0.000 0.293 475 S C -0.647 174.033 174.600 0.133 0.000 1.092 475 S CA -0.631 57.639 58.200 0.116 0.000 0.980 475 S CB 2.349 65.621 63.200 0.120 0.000 1.048 475 S HN 0.300 nan 8.310 nan 0.000 0.483 476 V N 4.062 124.040 119.914 0.106 0.000 2.349 476 V HA 0.467 4.587 4.120 0.000 0.000 0.284 476 V C -0.640 175.513 176.094 0.099 0.000 1.014 476 V CA -0.456 61.913 62.300 0.114 0.000 0.826 476 V CB 0.801 32.680 31.823 0.094 0.000 1.009 476 V HN 0.776 nan 8.190 nan 0.000 0.431 477 I N 5.058 125.684 120.570 0.094 0.000 2.412 477 I HA 0.734 4.905 4.170 0.000 0.000 0.296 477 I C 0.026 176.180 176.117 0.062 0.000 0.987 477 I CA -0.511 60.842 61.300 0.088 0.000 1.180 477 I CB 1.631 39.683 38.000 0.087 0.000 1.340 477 I HN 0.589 nan 8.210 nan 0.000 0.455 478 R N 6.026 126.564 120.500 0.064 0.000 2.664 478 R HA 0.369 4.709 4.340 0.000 0.000 0.260 478 R C -2.954 173.377 176.300 0.052 0.000 1.062 478 R CA -1.430 54.700 56.100 0.049 0.000 0.902 478 R CB 2.145 32.472 30.300 0.046 0.000 1.258 478 R HN 0.204 nan 8.270 nan 0.000 0.465 479 P HA -0.074 nan 4.420 nan 0.000 0.260 479 P C -0.266 177.060 177.300 0.044 0.000 1.172 479 P CA 0.987 64.113 63.100 0.044 0.000 0.760 479 P CB 0.765 32.489 31.700 0.040 0.000 0.773 480 S N 1.912 117.639 115.700 0.044 0.000 3.146 480 S HA -0.267 4.203 4.470 0.000 0.000 0.285 480 S C 1.144 175.773 174.600 0.049 0.000 1.293 480 S CA 1.797 60.023 58.200 0.044 0.000 1.137 480 S CB -1.386 61.836 63.200 0.037 0.000 1.357 480 S HN 0.690 nan 8.310 nan 0.000 0.678 481 K N 0.194 120.627 120.400 0.055 0.000 2.374 481 K HA 0.366 4.686 4.320 0.000 0.000 0.196 481 K C 1.873 178.518 176.600 0.076 0.000 1.023 481 K CA 0.875 57.197 56.287 0.057 0.000 1.103 481 K CB -0.476 32.056 32.500 0.054 0.000 0.848 481 K HN 0.674 nan 8.250 nan 0.000 0.528 482 G N 1.809 110.665 108.800 0.094 0.000 3.024 482 G HA2 -0.365 3.595 3.960 0.000 0.000 0.339 482 G HA3 -0.365 3.595 3.960 0.000 0.000 0.339 482 G C -0.228 174.807 174.900 0.224 0.000 1.200 482 G CA 1.030 46.218 45.100 0.147 0.000 0.968 482 G HN 0.676 nan 8.290 nan 0.000 0.593 483 H N 0.508 119.597 119.070 0.032 0.000 3.154 483 H HA 0.690 5.246 4.556 0.000 0.000 0.330 483 H C -1.415 173.930 175.328 0.028 0.000 1.033 483 H CA -0.195 55.872 56.048 0.033 0.000 1.393 483 H CB 1.058 30.840 29.762 0.034 0.000 1.951 483 H HN 0.549 nan 8.280 nan 0.000 0.466 484 E N 2.252 122.379 120.200 -0.121 0.000 2.174 484 E HA 0.340 4.690 4.350 0.000 0.000 0.282 484 E C -0.761 175.743 176.600 -0.160 0.000 0.992 484 E CA -0.420 55.872 56.400 -0.179 0.000 0.803 484 E CB 1.275 30.911 29.700 -0.106 0.000 1.090 484 E HN 0.548 nan 8.360 nan 0.000 0.396 485 S N 3.911 119.499 115.700 -0.185 0.000 2.433 485 S HA 0.575 5.045 4.470 0.000 0.000 0.310 485 S C -0.953 173.607 174.600 -0.066 0.000 1.097 485 S CA -0.559 57.589 58.200 -0.087 0.000 1.103 485 S CB -0.042 63.120 63.200 -0.064 0.000 0.992 485 S HN 0.631 nan 8.310 nan 0.000 0.469 486 c N 4.808 123.381 118.600 -0.045 0.000 3.154 486 c HA 0.694 5.264 4.570 0.000 0.000 0.312 486 c C -0.303 173.805 174.090 0.030 0.000 1.349 486 c CA -0.825 55.476 56.329 -0.047 0.000 1.518 486 c CB 1.790 44.196 42.510 -0.174 0.000 1.934 486 c HN 0.884 nan 8.230 nan 0.000 0.462 487 M N 0.658 120.291 119.600 0.055 0.000 2.755 487 M HA 0.771 5.251 4.480 0.000 0.000 0.298 487 M C 0.052 176.426 176.300 0.124 0.000 1.251 487 M CA -0.161 55.199 55.300 0.100 0.000 0.817 487 M CB 2.345 35.011 32.600 0.110 0.000 1.760 487 M HN 0.916 nan 8.290 nan 0.000 0.473 488 G N -0.018 108.873 108.800 0.152 0.000 2.600 488 G HA2 0.797 4.757 3.960 0.000 0.000 0.293 488 G HA3 0.797 4.757 3.960 0.000 0.000 0.293 488 G C -2.405 172.619 174.900 0.207 0.000 1.408 488 G CA -0.599 44.603 45.100 0.170 0.000 0.782 488 G HN 0.862 nan 8.290 nan 0.000 0.482 489 A N -0.389 122.555 122.820 0.207 0.000 2.356 489 A HA 0.687 5.008 4.320 0.000 0.000 0.310 489 A C -0.379 177.334 177.584 0.216 0.000 1.075 489 A CA -0.524 51.668 52.037 0.258 0.000 0.746 489 A CB 1.776 20.887 19.000 0.185 0.000 1.221 489 A HN 1.352 nan 8.150 nan 0.000 0.443 490 V N 4.005 124.068 119.914 0.248 0.000 2.425 490 V HA 0.067 4.187 4.120 0.000 0.000 0.276 490 V C 1.497 177.697 176.094 0.177 0.000 1.017 490 V CA 0.850 63.278 62.300 0.213 0.000 1.062 490 V CB 0.388 32.344 31.823 0.222 0.000 0.997 490 V HN 0.987 nan 8.190 nan 0.000 0.476 491 V N 1.993 122.013 119.914 0.177 0.000 3.307 491 V HA 0.333 4.453 4.120 0.000 0.000 0.253 491 V C 0.736 176.922 176.094 0.153 0.000 1.149 491 V CA 0.977 63.355 62.300 0.130 0.000 1.112 491 V CB 0.505 32.407 31.823 0.131 0.000 0.777 491 V HN 0.705 nan 8.190 nan 0.000 0.464 492 S N -1.133 114.713 115.700 0.244 0.000 2.672 492 S HA 0.347 4.817 4.470 0.000 0.000 0.271 492 S C 0.303 175.101 174.600 0.329 0.000 1.171 492 S CA -0.020 58.358 58.200 0.298 0.000 0.817 492 S CB 1.747 65.132 63.200 0.307 0.000 1.150 492 S HN 0.325 nan 8.310 nan 0.000 0.478 493 E N -0.175 120.197 120.200 0.287 0.000 2.209 493 E HA -0.111 4.239 4.350 0.000 0.000 0.196 493 E C 0.358 176.892 176.600 -0.110 0.000 0.993 493 E CA 1.516 57.921 56.400 0.009 0.000 0.819 493 E CB -0.042 29.591 29.700 -0.112 0.000 0.745 493 E HN 0.616 nan 8.360 nan 0.000 0.477 494 Y N -2.073 118.285 120.300 0.096 0.000 2.426 494 Y HA 0.206 4.756 4.550 0.000 0.000 0.249 494 Y C 0.017 175.784 175.900 -0.221 0.000 1.103 494 Y CA -0.458 57.600 58.100 -0.069 0.000 1.256 494 Y CB 0.889 39.282 38.460 -0.113 0.000 1.208 494 Y HN -0.148 nan 8.280 nan 0.000 0.519 495 F N -0.396 119.652 119.950 0.163 0.000 2.522 495 F HA 0.619 5.146 4.527 0.000 0.000 0.324 495 F C -0.544 175.316 175.800 0.101 0.000 1.077 495 F CA -1.385 56.682 58.000 0.111 0.000 0.944 495 F CB 1.683 40.735 39.000 0.086 0.000 1.175 495 F HN -0.558 nan 8.300 nan 0.000 0.468 496 V N 3.967 124.039 119.914 0.263 0.000 2.525 496 V HA 0.331 4.451 4.120 0.000 0.000 0.299 496 V C -1.027 175.192 176.094 0.209 0.000 1.034 496 V CA -0.742 61.678 62.300 0.201 0.000 0.863 496 V CB 1.848 33.752 31.823 0.136 0.000 0.999 496 V HN 0.507 nan 8.190 nan 0.000 0.423 497 L N 4.817 126.159 121.223 0.200 0.000 2.305 497 L HA 0.846 5.186 4.340 0.000 0.000 0.281 497 L C 0.106 177.077 176.870 0.169 0.000 1.085 497 L CA 1.218 56.173 54.840 0.192 0.000 0.813 497 L CB 1.403 43.564 42.059 0.170 0.000 1.157 497 L HN 0.894 nan 8.230 nan 0.000 0.436 498 T N 3.266 117.921 114.554 0.168 0.000 2.769 498 T HA 0.738 5.088 4.350 0.000 0.000 0.306 498 T C -0.964 173.814 174.700 0.130 0.000 1.400 498 T CA -0.124 62.071 62.100 0.158 0.000 1.007 498 T CB 0.944 69.938 68.868 0.210 0.000 1.392 498 T HN 0.949 nan 8.240 nan 0.000 0.500 499 A N 0.858 123.734 122.820 0.094 0.000 2.483 499 A HA 0.592 4.912 4.320 0.000 0.000 0.238 499 A C 1.415 179.009 177.584 0.018 0.000 1.070 499 A CA 0.484 52.575 52.037 0.090 0.000 0.770 499 A CB -0.274 18.797 19.000 0.119 0.000 1.008 499 A HN 1.353 nan 8.150 nan 0.000 0.497 500 A N 0.825 123.646 122.820 0.003 0.000 2.238 500 A HA 0.094 4.414 4.320 0.000 0.000 0.210 500 A C 1.409 178.932 177.584 -0.101 0.000 1.179 500 A CA 0.905 52.831 52.037 -0.185 0.000 0.827 500 A CB -0.538 18.146 19.000 -0.526 0.000 0.856 500 A HN 1.030 nan 8.150 nan 0.000 0.488 501 H N -2.800 116.295 119.070 0.041 0.000 2.539 501 H HA 0.113 4.669 4.556 0.000 0.000 0.269 501 H C 1.093 176.453 175.328 0.053 0.000 0.980 501 H CA 0.764 56.929 56.048 0.195 0.000 1.152 501 H CB -0.624 29.341 29.762 0.338 0.000 1.407 501 H HN 0.336 nan 8.280 nan 0.000 0.564 502 c N 0.622 118.868 118.600 -0.589 0.000 2.594 502 c HA 0.250 4.820 4.570 0.000 0.000 0.265 502 c C 0.518 174.139 174.090 -0.781 0.000 1.351 502 c CA -0.088 55.752 56.329 -0.817 0.000 1.744 502 c CB -1.127 40.690 42.510 -1.155 0.000 1.890 502 c HN 0.336 nan 8.230 nan 0.000 0.551 503 F N -0.887 119.117 119.950 0.089 0.000 2.740 503 F HA 0.647 5.174 4.527 0.000 0.000 0.357 503 F C 0.280 176.273 175.800 0.322 0.000 1.141 503 F CA -0.646 57.481 58.000 0.212 0.000 1.044 503 F CB 0.780 39.919 39.000 0.233 0.000 1.430 503 F HN -0.278 nan 8.300 nan 0.000 0.518 504 T N -1.390 113.461 114.554 0.494 0.000 2.802 504 T HA 0.305 4.655 4.350 0.000 0.000 0.311 504 T C 0.227 174.958 174.700 0.052 0.000 1.405 504 T CA -0.527 61.669 62.100 0.160 0.000 1.016 504 T CB 1.307 70.241 68.868 0.109 0.000 1.352 504 T HN 0.314 nan 8.240 nan 0.000 0.498 505 V N 2.152 121.992 119.914 -0.123 0.000 2.453 505 V HA -0.114 4.006 4.120 0.000 0.000 0.252 505 V C 2.036 178.133 176.094 0.005 0.000 1.068 505 V CA 2.326 64.575 62.300 -0.085 0.000 1.070 505 V CB -0.530 31.230 31.823 -0.105 0.000 0.664 505 V HN 0.786 nan 8.190 nan 0.000 0.461 506 D N -0.488 119.924 120.400 0.021 0.000 2.144 506 D HA -0.056 4.584 4.640 0.000 0.000 0.200 506 D C 0.701 177.027 176.300 0.043 0.000 0.978 506 D CA 0.706 54.725 54.000 0.031 0.000 0.833 506 D CB -0.388 40.431 40.800 0.031 0.000 0.961 506 D HN 0.420 nan 8.370 nan 0.000 0.470 507 D N 1.968 122.415 120.400 0.079 0.000 2.450 507 D HA 0.026 4.666 4.640 0.000 0.000 0.247 507 D C 0.837 177.162 176.300 0.041 0.000 1.162 507 D CA 0.408 54.456 54.000 0.080 0.000 0.879 507 D CB 0.835 41.740 40.800 0.176 0.000 1.163 507 D HN -0.104 nan 8.370 nan 0.000 0.472 508 K N 2.073 122.447 120.400 -0.044 0.000 2.179 508 K HA 0.174 4.494 4.320 0.000 0.000 0.238 508 K C 0.894 177.439 176.600 -0.091 0.000 1.033 508 K CA -0.481 55.754 56.287 -0.087 0.000 0.926 508 K CB 0.529 32.904 32.500 -0.208 0.000 1.151 508 K HN 0.179 nan 8.250 nan 0.000 0.492 509 E N 0.488 120.657 120.200 -0.050 0.000 2.478 509 E HA -0.063 4.287 4.350 0.000 0.000 0.194 509 E C 1.128 177.743 176.600 0.025 0.000 1.045 509 E CA 0.632 57.025 56.400 -0.012 0.000 0.868 509 E CB -0.042 29.669 29.700 0.018 0.000 0.885 509 E HN 0.499 nan 8.360 nan 0.000 0.505 510 H N -2.103 116.982 119.070 0.025 0.000 2.594 510 H HA 0.282 4.838 4.556 0.000 0.000 0.279 510 H C 0.781 176.132 175.328 0.039 0.000 1.042 510 H CA 0.740 56.803 56.048 0.025 0.000 1.177 510 H CB 0.386 30.160 29.762 0.021 0.000 1.524 510 H HN 0.102 nan 8.280 nan 0.000 0.537 511 S N 0.595 116.161 115.700 -0.223 0.000 2.540 511 S HA 0.284 4.754 4.470 0.000 0.000 0.218 511 S C 0.494 175.107 174.600 0.022 0.000 0.977 511 S CA -0.520 57.618 58.200 -0.104 0.000 0.918 511 S CB -0.137 62.969 63.200 -0.156 0.000 0.806 511 S HN 0.268 nan 8.310 nan 0.000 0.496 512 I N 2.307 122.898 120.570 0.035 0.000 2.410 512 I HA 0.487 4.657 4.170 0.000 0.000 0.286 512 I C -0.906 175.252 176.117 0.068 0.000 1.009 512 I CA -0.707 60.644 61.300 0.085 0.000 1.111 512 I CB 1.661 39.703 38.000 0.069 0.000 1.262 512 I HN -0.107 nan 8.210 nan 0.000 0.443 513 K N 6.068 126.520 120.400 0.086 0.000 2.376 513 K HA 0.577 4.897 4.320 0.000 0.000 0.257 513 K C -0.860 175.782 176.600 0.071 0.000 0.939 513 K CA -0.782 55.545 56.287 0.066 0.000 0.809 513 K CB 2.825 35.362 32.500 0.062 0.000 1.121 513 K HN 0.245 nan 8.250 nan 0.000 0.425 514 V N 1.509 121.452 119.914 0.049 0.000 2.394 514 V HA 0.278 4.398 4.120 0.000 0.000 0.282 514 V C 0.214 176.326 176.094 0.031 0.000 1.031 514 V CA -0.632 61.699 62.300 0.052 0.000 0.881 514 V CB 1.605 33.453 31.823 0.042 0.000 0.982 514 V HN 0.737 nan 8.190 nan 0.000 0.451 515 S N 3.986 119.708 115.700 0.037 0.000 2.448 515 S HA 0.433 4.903 4.470 0.000 0.000 0.320 515 S C 0.651 175.244 174.600 -0.011 0.000 1.071 515 S CA -0.614 57.588 58.200 0.002 0.000 1.113 515 S CB 1.308 64.514 63.200 0.011 0.000 0.972 515 S HN 0.422 nan 8.310 nan 0.000 0.465 516 V N 4.676 124.555 119.914 -0.058 0.000 2.251 516 V HA 0.272 4.392 4.120 0.000 0.000 0.233 516 V C 1.439 177.413 176.094 -0.200 0.000 1.041 516 V CA 1.361 63.622 62.300 -0.065 0.000 1.000 516 V CB -0.784 31.000 31.823 -0.065 0.000 0.643 516 V HN 0.892 nan 8.190 nan 0.000 0.460 517 G N -1.916 106.623 108.800 -0.434 0.000 2.744 517 G HA2 0.524 4.484 3.960 0.000 0.000 0.286 517 G HA3 0.524 4.484 3.960 0.000 0.000 0.286 517 G C 0.490 174.751 174.900 -1.066 0.000 1.497 517 G CA 0.401 44.828 45.100 -1.121 0.000 1.070 517 G HN 0.953 nan 8.290 nan 0.000 0.539 518 G N 2.604 110.491 108.800 -1.521 0.000 5.266 518 G HA2 -0.330 3.631 3.960 0.000 0.000 0.262 518 G HA3 -0.330 3.631 3.960 0.000 0.000 0.262 518 G C 0.516 175.269 174.900 -0.245 0.000 1.359 518 G CA 0.794 45.593 45.100 -0.503 0.000 0.955 518 G HN 0.961 nan 8.290 nan 0.000 0.754 519 E N 2.124 122.196 120.200 -0.213 0.000 2.694 519 E HA 0.306 4.656 4.350 0.000 0.000 0.250 519 E C 0.703 177.245 176.600 -0.096 0.000 0.963 519 E CA 0.525 56.854 56.400 -0.119 0.000 0.949 519 E CB 0.408 30.045 29.700 -0.104 0.000 0.911 519 E HN 0.521 nan 8.360 nan 0.000 0.500 520 K N 3.481 123.850 120.400 -0.053 0.000 3.322 520 K HA -0.003 4.317 4.320 0.000 0.000 0.291 520 K C 0.195 176.781 176.600 -0.024 0.000 1.131 520 K CA 0.013 56.283 56.287 -0.028 0.000 1.185 520 K CB -0.075 32.419 32.500 -0.009 0.000 1.338 520 K HN 0.251 nan 8.250 nan 0.000 0.380 521 R N 1.852 122.330 120.500 -0.037 0.000 2.332 521 R HA 0.075 4.415 4.340 0.000 0.000 0.306 521 R C -1.091 175.195 176.300 -0.024 0.000 1.117 521 R CA -0.602 55.480 56.100 -0.029 0.000 1.108 521 R CB 0.265 30.543 30.300 -0.037 0.000 1.126 521 R HN 0.052 nan 8.270 nan 0.000 0.548 522 D N 3.405 123.800 120.400 -0.007 0.000 2.423 522 D HA 0.058 4.698 4.640 0.000 0.000 0.238 522 D C -0.086 176.213 176.300 -0.001 0.000 1.142 522 D CA 0.467 54.469 54.000 0.004 0.000 0.884 522 D CB 0.899 41.711 40.800 0.021 0.000 1.199 522 D HN 0.421 nan 8.370 nan 0.000 0.438 523 L N 1.875 123.098 121.223 -0.001 0.000 2.313 523 L HA 0.288 4.628 4.340 0.000 0.000 0.283 523 L C 0.623 177.495 176.870 0.003 0.000 1.013 523 L CA -0.784 54.051 54.840 -0.008 0.000 0.816 523 L CB 1.333 43.378 42.059 -0.023 0.000 1.236 523 L HN 0.180 nan 8.230 nan 0.000 0.419 524 E N 3.868 124.072 120.200 0.006 0.000 2.344 524 E HA 0.219 4.569 4.350 0.000 0.000 0.270 524 E C -0.274 176.326 176.600 -0.001 0.000 1.021 524 E CA -0.214 56.196 56.400 0.015 0.000 0.887 524 E CB 1.389 31.103 29.700 0.023 0.000 0.997 524 E HN 0.447 nan 8.360 nan 0.000 0.429 525 I N -0.755 119.810 120.570 -0.009 0.000 2.797 525 I HA 0.217 4.387 4.170 0.000 0.000 0.310 525 I C 0.934 177.029 176.117 -0.037 0.000 0.990 525 I CA -0.448 60.827 61.300 -0.041 0.000 1.228 525 I CB 1.329 39.283 38.000 -0.076 0.000 1.406 525 I HN 0.609 nan 8.210 nan 0.000 0.534 526 E N 2.249 122.410 120.200 -0.066 0.000 2.132 526 E HA 0.212 4.562 4.350 0.000 0.000 0.193 526 E C -0.286 176.280 176.600 -0.056 0.000 0.951 526 E CA 0.310 56.675 56.400 -0.058 0.000 0.843 526 E CB 1.122 30.770 29.700 -0.087 0.000 0.807 526 E HN 0.537 nan 8.360 nan 0.000 0.467 527 V N 0.626 120.490 119.914 -0.083 0.000 3.108 527 V HA 0.257 4.377 4.120 0.000 0.000 0.287 527 V C -1.750 174.292 176.094 -0.086 0.000 1.436 527 V CA -0.862 61.405 62.300 -0.054 0.000 1.001 527 V CB 2.165 33.980 31.823 -0.014 0.000 1.141 527 V HN -0.044 nan 8.190 nan 0.000 0.443 528 V N 6.950 126.812 119.914 -0.087 0.000 2.350 528 V HA 0.444 4.565 4.120 0.000 0.000 0.276 528 V C 0.117 176.179 176.094 -0.052 0.000 1.028 528 V CA -0.388 61.787 62.300 -0.209 0.000 0.860 528 V CB 1.264 32.812 31.823 -0.457 0.000 0.990 528 V HN 0.655 nan 8.190 nan 0.000 0.453 529 L N 6.197 127.434 121.223 0.025 0.000 2.328 529 L HA 0.417 4.757 4.340 0.000 0.000 0.280 529 L C -0.228 176.810 176.870 0.281 0.000 1.111 529 L CA -0.065 54.919 54.840 0.240 0.000 0.909 529 L CB -0.285 41.968 42.059 0.323 0.000 1.277 529 L HN 0.441 nan 8.230 nan 0.000 0.433 530 F N 0.575 120.634 119.950 0.183 0.000 2.506 530 F HA 0.082 4.609 4.527 0.000 0.000 0.351 530 F C 1.122 176.950 175.800 0.046 0.000 1.136 530 F CA -0.128 57.913 58.000 0.068 0.000 1.298 530 F CB 0.194 39.215 39.000 0.036 0.000 1.145 530 F HN 0.373 nan 8.300 nan 0.000 0.593 531 H N 4.491 123.459 119.070 -0.169 0.000 2.886 531 H HA 0.110 4.667 4.556 0.000 0.000 0.329 531 H C -1.723 173.555 175.328 -0.083 0.000 1.044 531 H CA -1.237 54.504 56.048 -0.512 0.000 1.456 531 H CB 0.938 30.293 29.762 -0.677 0.000 1.464 531 H HN 0.251 nan 8.280 nan 0.000 0.573 532 P HA -0.153 nan 4.420 nan 0.000 0.217 532 P C 0.085 177.361 177.300 -0.041 0.000 1.148 532 P CA 1.661 64.692 63.100 -0.115 0.000 0.828 532 P CB 0.231 31.827 31.700 -0.173 0.000 0.783 533 N N -2.985 115.711 118.700 -0.007 0.000 2.336 533 N HA -0.021 4.719 4.740 0.000 0.000 0.189 533 N C 0.150 175.754 175.510 0.157 0.000 1.113 533 N CA -0.370 52.648 53.050 -0.054 0.000 0.858 533 N CB -0.198 37.875 38.487 -0.690 0.000 0.970 533 N HN 0.163 nan 8.380 nan 0.000 0.471 534 Y N 2.044 122.437 120.300 0.155 0.000 2.425 534 Y HA 0.190 4.740 4.550 0.000 0.000 0.331 534 Y C -0.376 175.607 175.900 0.139 0.000 1.157 534 Y CA -0.008 58.196 58.100 0.174 0.000 1.372 534 Y CB 0.393 38.974 38.460 0.202 0.000 1.253 534 Y HN -0.056 nan 8.280 nan 0.000 0.536 535 N N 6.392 124.717 118.700 -0.624 0.000 3.063 535 N HA 0.053 4.794 4.740 0.000 0.000 0.242 535 N C -0.694 174.563 175.510 -0.420 0.000 1.146 535 N CA -0.405 52.386 53.050 -0.430 0.000 0.974 535 N CB 0.579 39.021 38.487 -0.076 0.000 1.584 535 N HN 0.908 nan 8.380 nan 0.000 0.636 536 I N 1.956 122.227 120.570 -0.498 0.000 3.419 536 I HA 0.167 4.337 4.170 0.000 0.000 0.286 536 I C 0.031 176.038 176.117 -0.183 0.000 1.268 536 I CA 0.452 61.544 61.300 -0.346 0.000 1.414 536 I CB 0.321 38.142 38.000 -0.298 0.000 1.074 536 I HN 0.311 nan 8.210 nan 0.000 0.457 537 N N 0.340 118.951 118.700 -0.149 0.000 2.235 537 N HA 0.183 4.924 4.740 0.000 0.000 0.231 537 N C 1.403 176.827 175.510 -0.143 0.000 1.177 537 N CA 0.351 53.324 53.050 -0.128 0.000 0.874 537 N CB 0.730 39.156 38.487 -0.101 0.000 1.097 537 N HN 0.261 nan 8.380 nan 0.000 0.518 538 G N 0.385 109.092 108.800 -0.155 0.000 2.470 538 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 538 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 538 G C 0.799 175.507 174.900 -0.320 0.000 1.121 538 G CA 0.852 45.818 45.100 -0.223 0.000 0.766 538 G HN 0.056 nan 8.290 nan 0.000 0.553 539 K N -0.020 120.181 120.400 -0.332 0.000 2.724 539 K HA 0.328 4.648 4.320 0.000 0.000 0.198 539 K C 0.839 177.312 176.600 -0.212 0.000 1.099 539 K CA -0.322 55.776 56.287 -0.314 0.000 1.025 539 K CB 1.279 33.542 32.500 -0.394 0.000 1.509 539 K HN 0.094 nan 8.250 nan 0.000 0.564 540 K N 0.460 120.758 120.400 -0.168 0.000 2.459 540 K HA 0.029 4.349 4.320 0.000 0.000 0.193 540 K C 0.371 176.900 176.600 -0.118 0.000 1.030 540 K CA 1.339 57.549 56.287 -0.129 0.000 1.026 540 K CB 0.496 32.934 32.500 -0.104 0.000 0.809 540 K HN 0.185 nan 8.250 nan 0.000 0.504 541 E N -0.768 119.353 120.200 -0.131 0.000 2.256 541 E HA 0.266 4.616 4.350 0.000 0.000 0.198 541 E C 1.705 178.235 176.600 -0.117 0.000 0.908 541 E CA 0.830 57.163 56.400 -0.111 0.000 0.915 541 E CB -0.210 29.428 29.700 -0.103 0.000 0.890 541 E HN 0.250 nan 8.360 nan 0.000 0.484 542 A N 0.337 123.070 122.820 -0.144 0.000 1.969 542 A HA 0.275 4.595 4.320 0.000 0.000 0.218 542 A C 1.751 179.251 177.584 -0.141 0.000 1.169 542 A CA 1.458 53.410 52.037 -0.141 0.000 0.635 542 A CB -0.466 18.434 19.000 -0.167 0.000 0.810 542 A HN 0.368 nan 8.150 nan 0.000 0.445 543 G N -1.605 107.099 108.800 -0.160 0.000 2.147 543 G HA2 -0.089 3.871 3.960 0.000 0.000 0.128 543 G HA3 -0.089 3.871 3.960 0.000 0.000 0.128 543 G C -0.069 174.694 174.900 -0.227 0.000 1.026 543 G CA -0.089 44.914 45.100 -0.162 0.000 0.693 543 G HN 0.436 nan 8.290 nan 0.000 0.499 544 I N 0.997 121.411 120.570 -0.261 0.000 2.442 544 I HA 0.248 4.418 4.170 0.000 0.000 0.279 544 I C -1.225 174.721 176.117 -0.285 0.000 1.081 544 I CA -2.301 58.783 61.300 -0.361 0.000 1.197 544 I CB 1.608 39.402 38.000 -0.342 0.000 1.394 544 I HN -0.165 nan 8.210 nan 0.000 0.488 545 P HA -0.144 nan 4.420 nan 0.000 0.217 545 P C -0.287 176.921 177.300 -0.154 0.000 1.148 545 P CA 1.477 64.479 63.100 -0.164 0.000 0.828 545 P CB 0.211 31.841 31.700 -0.117 0.000 0.783 546 E N -1.457 118.637 120.200 -0.178 0.000 2.241 546 E HA 0.369 4.719 4.350 0.000 0.000 0.263 546 E C -1.318 175.173 176.600 -0.181 0.000 0.882 546 E CA -0.764 55.509 56.400 -0.212 0.000 0.769 546 E CB 1.531 31.125 29.700 -0.177 0.000 1.185 546 E HN -0.140 nan 8.360 nan 0.000 0.415 547 F N 2.650 122.338 119.950 -0.438 0.000 2.347 547 F HA 0.303 4.830 4.527 0.000 0.000 0.366 547 F C -0.609 174.979 175.800 -0.353 0.000 1.107 547 F CA -0.899 56.910 58.000 -0.318 0.000 1.058 547 F CB 0.409 39.265 39.000 -0.240 0.000 1.236 547 F HN 0.482 nan 8.300 nan 0.000 0.456 548 Y N 1.660 121.684 120.300 -0.460 0.000 2.493 548 Y HA 0.108 4.658 4.550 0.000 0.000 0.275 548 Y C 0.777 176.677 175.900 -0.001 0.000 1.183 548 Y CA -0.382 57.609 58.100 -0.182 0.000 1.258 548 Y CB -0.326 38.028 38.460 -0.177 0.000 1.108 548 Y HN 0.422 nan 8.280 nan 0.000 0.521 549 D N -0.191 119.951 120.400 -0.431 0.000 2.455 549 D HA -0.105 4.535 4.640 0.000 0.000 0.241 549 D C -0.312 175.997 176.300 0.015 0.000 1.138 549 D CA 0.487 54.347 54.000 -0.233 0.000 0.877 549 D CB 0.191 40.620 40.800 -0.619 0.000 1.187 549 D HN 0.263 nan 8.370 nan 0.000 0.451 550 Y N 0.856 121.070 120.300 -0.143 0.000 3.078 550 Y HA -0.245 4.305 4.550 0.000 0.000 0.202 550 Y C 0.324 176.190 175.900 -0.055 0.000 1.322 550 Y CA 0.501 58.444 58.100 -0.261 0.000 1.118 550 Y CB -1.193 37.097 38.460 -0.284 0.000 1.343 550 Y HN 0.396 nan 8.280 nan 0.000 0.499 551 D N 1.637 122.084 120.400 0.078 0.000 2.896 551 D HA 0.382 5.022 4.640 0.000 0.000 0.240 551 D C -0.455 175.875 176.300 0.050 0.000 1.193 551 D CA 0.140 54.288 54.000 0.247 0.000 0.983 551 D CB -0.307 40.717 40.800 0.374 0.000 1.074 551 D HN 0.186 nan 8.370 nan 0.000 0.496 552 V N -1.166 118.692 119.914 -0.093 0.000 2.841 552 V HA 0.994 5.114 4.120 0.000 0.000 0.310 552 V C -0.708 175.231 176.094 -0.259 0.000 1.090 552 V CA -1.223 60.990 62.300 -0.145 0.000 0.930 552 V CB 1.567 33.285 31.823 -0.175 0.000 1.014 552 V HN 0.216 nan 8.190 nan 0.000 0.425 553 A N 4.359 127.125 122.820 -0.092 0.000 2.465 553 A HA 0.787 5.107 4.320 0.000 0.000 0.292 553 A C -1.133 176.566 177.584 0.192 0.000 1.041 553 A CA -0.565 51.444 52.037 -0.046 0.000 0.718 553 A CB 1.349 20.120 19.000 -0.382 0.000 1.266 553 A HN 1.017 nan 8.150 nan 0.000 0.403 554 L N 2.220 123.728 121.223 0.476 0.000 2.375 554 L HA 0.545 4.885 4.340 0.000 0.000 0.271 554 L C -0.422 176.575 176.870 0.211 0.000 1.107 554 L CA -0.362 54.705 54.840 0.378 0.000 0.806 554 L CB 1.261 43.544 42.059 0.374 0.000 1.146 554 L HN 0.601 nan 8.230 nan 0.000 0.447 555 I N 2.948 123.624 120.570 0.176 0.000 2.448 555 I HA 0.221 4.391 4.170 0.000 0.000 0.281 555 I C -0.200 175.817 176.117 -0.166 0.000 1.027 555 I CA -0.549 60.726 61.300 -0.041 0.000 1.111 555 I CB 1.511 39.446 38.000 -0.109 0.000 1.236 555 I HN 0.509 nan 8.210 nan 0.000 0.452 556 K N 7.597 127.757 120.400 -0.400 0.000 2.310 556 K HA 0.409 4.729 4.320 0.000 0.000 0.290 556 K C -0.376 176.038 176.600 -0.311 0.000 1.077 556 K CA -0.464 55.355 56.287 -0.779 0.000 0.922 556 K CB 0.564 32.488 32.500 -0.960 0.000 1.057 556 K HN 0.563 nan 8.250 nan 0.000 0.479 557 L N 4.133 125.252 121.223 -0.173 0.000 2.483 557 L HA 0.018 4.358 4.340 0.000 0.000 0.275 557 L C 1.609 178.507 176.870 0.047 0.000 1.220 557 L CA 0.139 54.949 54.840 -0.051 0.000 0.833 557 L CB 0.408 42.431 42.059 -0.061 0.000 1.102 557 L HN 0.715 nan 8.230 nan 0.000 0.490 558 K N 0.837 121.251 120.400 0.022 0.000 2.296 558 K HA 0.009 4.329 4.320 0.000 0.000 0.200 558 K C -0.014 176.654 176.600 0.114 0.000 1.048 558 K CA 0.599 56.917 56.287 0.052 0.000 0.966 558 K CB 0.242 32.751 32.500 0.016 0.000 0.754 558 K HN 0.544 nan 8.250 nan 0.000 0.466 559 N N 0.697 119.426 118.700 0.049 0.000 2.272 559 N HA 0.123 4.864 4.740 0.000 0.000 0.305 559 N C -1.485 173.836 175.510 -0.315 0.000 1.103 559 N CA -0.563 52.469 53.050 -0.030 0.000 0.791 559 N CB 1.820 40.272 38.487 -0.058 0.000 1.356 559 N HN -0.065 nan 8.380 nan 0.000 0.486 560 K N 1.342 121.446 120.400 -0.493 0.000 2.298 560 K HA 0.310 4.630 4.320 0.000 0.000 0.280 560 K C -0.510 175.796 176.600 -0.489 0.000 1.032 560 K CA -0.266 55.478 56.287 -0.905 0.000 0.958 560 K CB 0.535 32.652 32.500 -0.638 0.000 0.978 560 K HN 0.436 nan 8.250 nan 0.000 0.472 561 L N 3.834 124.765 121.223 -0.486 0.000 2.334 561 L HA 0.285 4.626 4.340 0.000 0.000 0.277 561 L C -0.260 176.366 176.870 -0.406 0.000 1.075 561 L CA -0.728 53.914 54.840 -0.331 0.000 0.804 561 L CB 1.204 43.128 42.059 -0.225 0.000 1.174 561 L HN 0.478 nan 8.230 nan 0.000 0.438 562 K N 2.821 123.051 120.400 -0.284 0.000 2.293 562 K HA 0.343 4.663 4.320 0.000 0.000 0.267 562 K C -1.050 175.460 176.600 -0.151 0.000 1.010 562 K CA -0.304 55.820 56.287 -0.271 0.000 0.875 562 K CB 0.618 33.031 32.500 -0.144 0.000 1.106 562 K HN 0.184 nan 8.250 nan 0.000 0.450 563 Y N 0.896 121.188 120.300 -0.014 0.000 2.620 563 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 563 Y C 1.462 177.368 175.900 0.010 0.000 1.186 563 Y CA -0.005 58.096 58.100 0.003 0.000 1.467 563 Y CB 0.671 39.143 38.460 0.020 0.000 1.262 563 Y HN 0.651 nan 8.280 nan 0.000 0.550 564 G N 1.616 110.522 108.800 0.175 0.000 2.949 564 G HA2 0.271 4.231 3.960 0.000 0.000 0.285 564 G HA3 0.271 4.231 3.960 0.000 0.000 0.285 564 G C -0.391 174.554 174.900 0.077 0.000 1.395 564 G CA -0.750 44.409 45.100 0.098 0.000 0.901 564 G HN 0.474 nan 8.290 nan 0.000 0.519 565 Q N -0.751 119.079 119.800 0.050 0.000 2.291 565 Q HA -0.027 4.313 4.340 0.000 0.000 0.206 565 Q C 2.422 178.323 176.000 -0.165 0.000 0.976 565 Q CA 2.148 57.974 55.803 0.038 0.000 0.875 565 Q CB 0.003 28.794 28.738 0.089 0.000 0.927 565 Q HN 0.656 nan 8.270 nan 0.000 0.450 566 T N -3.842 110.587 114.554 -0.208 0.000 3.054 566 T HA 0.335 4.685 4.350 0.000 0.000 0.255 566 T C 0.463 175.122 174.700 -0.070 0.000 1.035 566 T CA -0.183 61.796 62.100 -0.201 0.000 0.941 566 T CB 0.340 69.078 68.868 -0.217 0.000 1.026 566 T HN 0.046 nan 8.240 nan 0.000 0.533 567 I N 2.134 122.698 120.570 -0.012 0.000 2.623 567 I HA 0.472 4.642 4.170 0.000 0.000 0.275 567 I C -0.674 175.526 176.117 0.139 0.000 1.108 567 I CA -0.818 60.517 61.300 0.058 0.000 1.120 567 I CB 1.011 39.047 38.000 0.060 0.000 1.249 567 I HN -0.008 nan 8.210 nan 0.000 0.500 568 R N 4.697 125.245 120.500 0.079 0.000 2.795 568 R HA 0.632 4.972 4.340 0.000 0.000 0.275 568 R C -2.875 173.430 176.300 0.009 0.000 0.981 568 R CA -1.934 54.148 56.100 -0.030 0.000 0.917 568 R CB 1.900 32.188 30.300 -0.021 0.000 1.202 568 R HN 0.079 nan 8.270 nan 0.000 0.469 569 P HA 0.178 nan 4.420 nan 0.000 0.274 569 P C -0.622 176.687 177.300 0.015 0.000 1.237 569 P CA -0.372 62.696 63.100 -0.054 0.000 0.793 569 P CB 0.752 32.331 31.700 -0.203 0.000 0.977 570 I N 0.868 121.436 120.570 -0.003 0.000 2.676 570 I HA 0.279 4.449 4.170 0.000 0.000 0.309 570 I C -0.489 175.517 176.117 -0.184 0.000 0.990 570 I CA -0.941 60.240 61.300 -0.198 0.000 1.168 570 I CB 1.042 38.754 38.000 -0.481 0.000 1.343 570 I HN 0.296 nan 8.210 nan 0.000 0.482 571 c N 6.495 124.964 118.600 -0.219 0.000 2.514 571 c HA 0.407 4.977 4.570 0.000 0.000 0.392 571 c C 0.190 174.167 174.090 -0.188 0.000 1.294 571 c CA -0.583 55.634 56.329 -0.186 0.000 1.957 571 c CB -0.468 41.942 42.510 -0.166 0.000 2.541 571 c HN 0.460 nan 8.230 nan 0.000 0.569 572 L N 4.965 126.070 121.223 -0.197 0.000 2.331 572 L HA 0.421 4.761 4.340 0.000 0.000 0.275 572 L C -2.153 174.578 176.870 -0.231 0.000 1.022 572 L CA -1.739 52.988 54.840 -0.188 0.000 0.812 572 L CB 1.199 43.179 42.059 -0.131 0.000 1.257 572 L HN 0.320 nan 8.230 nan 0.000 0.435 573 P HA -0.001 nan 4.420 nan 0.000 0.268 573 P C -0.311 176.874 177.300 -0.190 0.000 1.208 573 P CA -0.247 62.635 63.100 -0.363 0.000 0.777 573 P CB 0.317 31.367 31.700 -1.083 0.000 0.875 574 c N 0.539 119.111 118.600 -0.048 0.000 4.209 574 c HA -0.076 4.494 4.570 0.000 0.000 0.305 574 c C 0.726 174.789 174.090 -0.046 0.000 1.339 574 c CA 1.129 57.491 56.329 0.056 0.000 2.062 574 c CB -3.177 39.434 42.510 0.168 0.000 1.307 574 c HN 0.859 nan 8.230 nan 0.000 0.706 575 T N -4.160 110.289 114.554 -0.175 0.000 2.883 575 T HA 0.548 4.898 4.350 0.000 0.000 0.296 575 T C 0.711 175.307 174.700 -0.174 0.000 1.117 575 T CA -0.431 61.483 62.100 -0.310 0.000 1.006 575 T CB 1.496 70.024 68.868 -0.567 0.000 1.191 575 T HN 0.332 nan 8.240 nan 0.000 0.508 576 E N 0.652 120.757 120.200 -0.158 0.000 2.153 576 E HA -0.042 4.309 4.350 0.000 0.000 0.194 576 E C 2.185 178.723 176.600 -0.104 0.000 0.988 576 E CA 1.171 57.512 56.400 -0.098 0.000 0.811 576 E CB -0.534 29.121 29.700 -0.074 0.000 0.746 576 E HN 0.854 nan 8.360 nan 0.000 0.466 577 G N 0.842 109.557 108.800 -0.142 0.000 2.433 577 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 577 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 577 G C 1.648 176.476 174.900 -0.120 0.000 1.186 577 G CA 1.347 46.369 45.100 -0.131 0.000 0.779 577 G HN 0.191 nan 8.290 nan 0.000 0.543 578 T N 0.973 115.447 114.554 -0.132 0.000 2.833 578 T HA -0.100 4.250 4.350 0.000 0.000 0.269 578 T C 2.609 177.263 174.700 -0.077 0.000 1.054 578 T CA 1.704 63.740 62.100 -0.106 0.000 1.135 578 T CB -0.445 68.364 68.868 -0.099 0.000 0.869 578 T HN 0.300 nan 8.240 nan 0.000 0.466 579 T N 1.655 116.168 114.554 -0.068 0.000 2.622 579 T HA -0.089 4.261 4.350 0.000 0.000 0.266 579 T C 2.116 176.786 174.700 -0.051 0.000 1.047 579 T CA 1.121 63.192 62.100 -0.047 0.000 1.159 579 T CB -0.190 68.655 68.868 -0.038 0.000 0.863 579 T HN 0.296 nan 8.240 nan 0.000 0.422 580 R N 0.447 120.914 120.500 -0.056 0.000 2.189 580 R HA 0.159 4.499 4.340 0.000 0.000 0.218 580 R C 2.643 178.903 176.300 -0.067 0.000 1.074 580 R CA 0.785 56.853 56.100 -0.053 0.000 0.991 580 R CB -0.279 29.992 30.300 -0.047 0.000 0.883 580 R HN 0.366 nan 8.270 nan 0.000 0.457 581 A N 0.725 123.496 122.820 -0.082 0.000 1.898 581 A HA -0.090 4.230 4.320 0.000 0.000 0.216 581 A C 1.861 179.383 177.584 -0.104 0.000 1.181 581 A CA 1.028 53.004 52.037 -0.101 0.000 0.620 581 A CB -0.288 18.645 19.000 -0.113 0.000 0.819 581 A HN 0.219 nan 8.150 nan 0.000 0.442 582 L N -1.407 119.763 121.223 -0.089 0.000 2.599 582 L HA 0.094 4.434 4.340 0.000 0.000 0.230 582 L C 0.127 176.954 176.870 -0.072 0.000 1.141 582 L CA -0.045 54.743 54.840 -0.088 0.000 0.877 582 L CB -0.249 41.768 42.059 -0.071 0.000 1.009 582 L HN 0.387 nan 8.230 nan 0.000 0.447 583 R N 0.440 120.902 120.500 -0.062 0.000 3.209 583 R HA -0.139 4.201 4.340 0.000 0.000 0.252 583 R C -0.926 175.352 176.300 -0.037 0.000 0.958 583 R CA 0.305 56.377 56.100 -0.047 0.000 0.651 583 R CB -2.209 28.063 30.300 -0.048 0.000 1.142 583 R HN 0.287 nan 8.270 nan 0.000 0.441 584 L N 0.816 122.019 121.223 -0.033 0.000 2.341 584 L HA 0.638 4.978 4.340 0.000 0.000 0.267 584 L C -1.627 175.232 176.870 -0.019 0.000 1.009 584 L CA -2.612 52.213 54.840 -0.025 0.000 0.819 584 L CB 1.589 43.633 42.059 -0.024 0.000 1.323 584 L HN -0.066 nan 8.230 nan 0.000 0.425 585 P HA 0.026 nan 4.420 nan 0.000 0.267 585 P C -2.218 175.077 177.300 -0.009 0.000 1.201 585 P CA -0.927 62.167 63.100 -0.011 0.000 0.775 585 P CB -0.084 31.610 31.700 -0.009 0.000 0.854 586 P HA -0.118 nan 4.420 nan 0.000 0.226 586 P C 1.066 178.365 177.300 -0.002 0.000 1.146 586 P CA 1.443 64.539 63.100 -0.006 0.000 0.773 586 P CB -0.523 31.174 31.700 -0.004 0.000 0.772 587 T N -4.954 109.599 114.554 -0.001 0.000 3.169 587 T HA 0.056 4.406 4.350 0.000 0.000 0.250 587 T C 0.690 175.393 174.700 0.005 0.000 1.111 587 T CA -0.121 61.980 62.100 0.002 0.000 1.010 587 T CB -1.287 67.582 68.868 0.002 0.000 0.984 587 T HN -0.079 nan 8.240 nan 0.000 0.537 588 T N 4.385 118.940 114.554 0.003 0.000 2.831 588 T HA 0.265 4.615 4.350 0.000 0.000 0.291 588 T C 0.832 175.542 174.700 0.016 0.000 0.981 588 T CA 0.174 62.278 62.100 0.006 0.000 1.174 588 T CB 0.410 69.278 68.868 0.000 0.000 0.929 588 T HN 0.686 nan 8.240 nan 0.000 0.532 589 T N 0.025 114.592 114.554 0.022 0.000 2.847 589 T HA 0.137 4.487 4.350 0.000 0.000 0.279 589 T C 1.781 176.513 174.700 0.054 0.000 0.984 589 T CA -0.932 61.189 62.100 0.034 0.000 0.988 589 T CB 0.804 69.690 68.868 0.029 0.000 1.040 589 T HN 0.676 nan 8.240 nan 0.000 0.528 590 c N 0.555 119.200 118.600 0.076 0.000 2.419 590 c HA -0.024 4.546 4.570 0.000 0.000 0.281 590 c C 2.728 176.891 174.090 0.120 0.000 1.336 590 c CA 1.371 57.776 56.329 0.126 0.000 1.770 590 c CB -1.587 41.011 42.510 0.146 0.000 1.929 590 c HN 1.049 nan 8.230 nan 0.000 0.509 591 Q N 0.524 120.361 119.800 0.061 0.000 2.123 591 Q HA -0.110 4.230 4.340 0.000 0.000 0.199 591 Q C 2.220 178.212 176.000 -0.014 0.000 0.966 591 Q CA 1.756 57.566 55.803 0.012 0.000 0.845 591 Q CB -0.468 28.274 28.738 0.006 0.000 0.907 591 Q HN 0.746 nan 8.270 nan 0.000 0.439 592 Q N -0.488 119.316 119.800 0.006 0.000 2.170 592 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 592 Q C 2.097 178.094 176.000 -0.004 0.000 0.976 592 Q CA 1.495 57.295 55.803 -0.005 0.000 0.858 592 Q CB 0.020 28.759 28.738 0.002 0.000 0.907 592 Q HN 0.554 nan 8.270 nan 0.000 0.433 593 Q N 0.414 120.234 119.800 0.034 0.000 2.123 593 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 593 Q C 1.905 177.925 176.000 0.034 0.000 0.966 593 Q CA 0.837 56.684 55.803 0.074 0.000 0.845 593 Q CB -0.057 28.779 28.738 0.162 0.000 0.907 593 Q HN 0.185 nan 8.270 nan 0.000 0.439 594 K N 1.165 121.492 120.400 -0.121 0.000 2.209 594 K HA -0.202 4.118 4.320 0.000 0.000 0.204 594 K C 1.854 178.266 176.600 -0.313 0.000 1.048 594 K CA 1.142 57.083 56.287 -0.577 0.000 0.940 594 K CB 0.140 32.151 32.500 -0.815 0.000 0.729 594 K HN 0.167 nan 8.250 nan 0.000 0.451 595 E N 0.221 120.325 120.200 -0.161 0.000 2.076 595 E HA -0.196 4.154 4.350 0.000 0.000 0.190 595 E C 1.742 178.299 176.600 -0.072 0.000 0.979 595 E CA 0.948 57.286 56.400 -0.104 0.000 0.807 595 E CB 0.125 29.784 29.700 -0.068 0.000 0.761 595 E HN 0.241 nan 8.360 nan 0.000 0.454 596 E N 0.454 120.622 120.200 -0.053 0.000 2.072 596 E HA -0.097 4.253 4.350 0.000 0.000 0.190 596 E C 2.010 178.591 176.600 -0.033 0.000 0.982 596 E CA 0.988 57.366 56.400 -0.038 0.000 0.803 596 E CB -0.064 29.618 29.700 -0.030 0.000 0.755 596 E HN 0.304 nan 8.360 nan 0.000 0.453 597 L N -0.594 120.620 121.223 -0.016 0.000 2.102 597 L HA 0.092 4.432 4.340 0.000 0.000 0.202 597 L C 0.812 177.682 176.870 -0.000 0.000 1.076 597 L CA 0.570 55.420 54.840 0.018 0.000 0.761 597 L CB 0.058 42.194 42.059 0.129 0.000 0.921 597 L HN 0.069 nan 8.230 nan 0.000 0.444 598 L N 1.632 122.820 121.223 -0.058 0.000 2.679 598 L HA 0.332 4.673 4.340 0.000 0.000 0.238 598 L C -2.301 174.522 176.870 -0.078 0.000 1.330 598 L CA -1.601 53.201 54.840 -0.063 0.000 0.935 598 L CB 0.631 42.632 42.059 -0.097 0.000 1.243 598 L HN -0.077 nan 8.230 nan 0.000 0.484 599 P HA 0.051 nan 4.420 nan 0.000 0.272 599 P C -0.126 177.161 177.300 -0.022 0.000 1.230 599 P CA -0.364 62.713 63.100 -0.038 0.000 0.788 599 P CB 1.232 32.918 31.700 -0.022 0.000 0.949 600 A N 2.440 125.248 122.820 -0.020 0.000 2.906 600 A HA 0.279 4.599 4.320 0.000 0.000 0.289 600 A C 0.722 178.308 177.584 0.003 0.000 1.675 600 A CA 0.255 52.287 52.037 -0.008 0.000 1.372 600 A CB -1.155 17.839 19.000 -0.010 0.000 1.091 600 A HN 0.645 nan 8.150 nan 0.000 0.579 601 Q N -0.106 119.702 119.800 0.013 0.000 2.696 601 Q HA 0.249 4.589 4.340 0.000 0.000 0.346 601 Q C -1.898 174.128 176.000 0.044 0.000 0.708 601 Q CA -1.037 54.779 55.803 0.022 0.000 0.934 601 Q CB 0.360 29.111 28.738 0.022 0.000 1.228 601 Q HN 0.181 nan 8.270 nan 0.000 0.500 602 D N 1.378 121.815 120.400 0.062 0.000 2.411 602 D HA 0.438 5.079 4.640 0.000 0.000 0.225 602 D C -0.565 175.850 176.300 0.192 0.000 1.156 602 D CA 0.026 54.097 54.000 0.118 0.000 0.874 602 D CB 0.452 41.297 40.800 0.075 0.000 1.034 602 D HN 0.331 nan 8.370 nan 0.000 0.502 603 I N 1.398 122.073 120.570 0.174 0.000 2.396 603 I HA 0.146 4.316 4.170 0.000 0.000 0.292 603 I C 0.971 177.146 176.117 0.097 0.000 0.999 603 I CA -0.708 60.663 61.300 0.119 0.000 1.310 603 I CB 1.100 39.135 38.000 0.057 0.000 1.404 603 I HN -0.125 nan 8.210 nan 0.000 0.496 604 K N 5.354 125.757 120.400 0.005 0.000 2.338 604 K HA 0.501 4.822 4.320 0.000 0.000 0.290 604 K C -0.276 176.232 176.600 -0.154 0.000 1.069 604 K CA -0.088 56.077 56.287 -0.203 0.000 0.941 604 K CB 0.682 33.092 32.500 -0.150 0.000 1.023 604 K HN 0.775 nan 8.250 nan 0.000 0.477 605 A N 3.192 125.897 122.820 -0.192 0.000 2.470 605 A HA 0.869 5.189 4.320 0.000 0.000 0.271 605 A C -1.418 176.120 177.584 -0.076 0.000 1.269 605 A CA -0.793 51.192 52.037 -0.087 0.000 0.828 605 A CB 0.855 19.827 19.000 -0.046 0.000 1.374 605 A HN 0.554 nan 8.150 nan 0.000 0.454 606 L N -2.960 118.263 121.223 0.000 0.000 2.710 606 L HA 0.884 5.224 4.340 0.000 0.000 0.260 606 L C -1.027 175.909 176.870 0.109 0.000 0.993 606 L CA -0.645 54.204 54.840 0.015 0.000 0.877 606 L CB 1.301 43.352 42.059 -0.014 0.000 1.461 606 L HN 1.091 nan 8.230 nan 0.000 0.413 607 F N -0.456 119.470 119.950 -0.040 0.000 2.574 607 F HA 0.899 5.426 4.527 0.000 0.000 0.313 607 F C -1.021 174.782 175.800 0.005 0.000 1.130 607 F CA -1.349 56.636 58.000 -0.025 0.000 0.936 607 F CB 1.458 40.423 39.000 -0.058 0.000 1.219 607 F HN 0.370 nan 8.300 nan 0.000 0.445 608 V N 2.930 122.888 119.914 0.074 0.000 2.555 608 V HA 0.501 4.621 4.120 0.000 0.000 0.286 608 V C 0.094 176.207 176.094 0.031 0.000 1.044 608 V CA 0.101 62.382 62.300 -0.031 0.000 1.026 608 V CB 0.847 32.682 31.823 0.020 0.000 0.981 608 V HN 0.939 nan 8.190 nan 0.000 0.480 609 S N 3.651 119.307 115.700 -0.074 0.000 2.549 609 S HA 0.541 5.012 4.470 0.000 0.000 0.280 609 S C -0.914 173.664 174.600 -0.036 0.000 1.109 609 S CA -0.824 57.386 58.200 0.017 0.000 0.905 609 S CB 1.784 65.027 63.200 0.071 0.000 1.081 609 S HN 0.796 nan 8.310 nan 0.000 0.477 610 E N 1.986 122.187 120.200 0.001 0.000 2.134 610 E HA 0.333 4.684 4.350 0.000 0.000 0.278 610 E C -0.980 175.619 176.600 -0.002 0.000 0.959 610 E CA -0.381 56.008 56.400 -0.018 0.000 0.783 610 E CB 1.399 31.100 29.700 0.001 0.000 1.095 610 E HN 0.520 nan 8.360 nan 0.000 0.399 611 E N 3.118 123.306 120.200 -0.019 0.000 2.186 611 E HA 0.122 4.472 4.350 0.000 0.000 0.255 611 E C -0.884 175.712 176.600 -0.007 0.000 0.881 611 E CA -0.346 56.049 56.400 -0.008 0.000 0.752 611 E CB 1.035 30.724 29.700 -0.017 0.000 1.176 611 E HN 0.491 nan 8.360 nan 0.000 0.421 612 E N 2.855 123.058 120.200 0.006 0.000 2.340 612 E HA -0.266 4.084 4.350 0.000 0.000 0.240 612 E C -0.604 176.000 176.600 0.006 0.000 1.154 612 E CA 0.512 56.917 56.400 0.008 0.000 0.717 612 E CB -1.082 28.620 29.700 0.003 0.000 1.250 612 E HN 0.681 nan 8.360 nan 0.000 0.386 613 K N -4.205 116.202 120.400 0.012 0.000 3.281 613 K HA -0.241 4.079 4.320 0.000 0.000 0.295 613 K C 0.027 176.621 176.600 -0.009 0.000 1.233 613 K CA 1.521 57.817 56.287 0.016 0.000 0.866 613 K CB -1.823 30.693 32.500 0.027 0.000 1.265 613 K HN 0.442 nan 8.250 nan 0.000 0.482 614 K N 1.254 121.634 120.400 -0.034 0.000 2.358 614 K HA 0.522 4.842 4.320 0.000 0.000 0.260 614 K C -0.204 176.328 176.600 -0.113 0.000 0.956 614 K CA -0.586 55.658 56.287 -0.071 0.000 0.834 614 K CB 0.877 33.342 32.500 -0.059 0.000 1.102 614 K HN 0.223 nan 8.250 nan 0.000 0.431 615 L N 3.212 124.322 121.223 -0.188 0.000 2.536 615 L HA 0.173 4.513 4.340 0.000 0.000 0.282 615 L C 0.939 177.685 176.870 -0.206 0.000 1.174 615 L CA -0.252 54.445 54.840 -0.239 0.000 0.989 615 L CB 0.478 42.288 42.059 -0.415 0.000 1.311 615 L HN 0.820 nan 8.230 nan 0.000 0.455 616 T N 3.631 118.086 114.554 -0.164 0.000 2.907 616 T HA 0.403 4.753 4.350 0.000 0.000 0.284 616 T C 0.237 174.817 174.700 -0.201 0.000 1.004 616 T CA -0.622 61.381 62.100 -0.162 0.000 1.063 616 T CB 0.769 69.560 68.868 -0.128 0.000 0.992 616 T HN 0.481 nan 8.240 nan 0.000 0.483 617 R N 3.156 123.537 120.500 -0.198 0.000 2.357 617 R HA 0.405 4.746 4.340 0.000 0.000 0.296 617 R C -0.376 175.747 176.300 -0.295 0.000 1.052 617 R CA -0.806 55.156 56.100 -0.230 0.000 0.988 617 R CB 0.685 30.887 30.300 -0.164 0.000 1.025 617 R HN 0.359 nan 8.270 nan 0.000 0.469 618 K N 2.892 123.003 120.400 -0.481 0.000 2.507 618 K HA 0.128 4.448 4.320 0.000 0.000 0.253 618 K C -0.643 175.712 176.600 -0.408 0.000 0.969 618 K CA -0.429 55.517 56.287 -0.568 0.000 0.908 618 K CB 1.761 33.577 32.500 -1.141 0.000 1.127 618 K HN 0.603 nan 8.250 nan 0.000 0.437 619 E N 3.021 123.092 120.200 -0.214 0.000 2.259 619 E HA 0.270 4.620 4.350 0.000 0.000 0.281 619 E C -0.268 176.264 176.600 -0.113 0.000 1.037 619 E CA -0.574 55.726 56.400 -0.168 0.000 0.854 619 E CB 0.748 30.338 29.700 -0.183 0.000 1.051 619 E HN 0.334 nan 8.360 nan 0.000 0.409 620 V N 1.830 121.679 119.914 -0.109 0.000 3.156 620 V HA 0.602 4.722 4.120 0.000 0.000 0.311 620 V C -1.349 174.604 176.094 -0.236 0.000 1.208 620 V CA -0.975 61.311 62.300 -0.024 0.000 1.063 620 V CB 1.155 33.081 31.823 0.173 0.000 1.098 620 V HN 0.629 nan 8.190 nan 0.000 0.452 621 Y N -0.011 120.328 120.300 0.065 0.000 2.409 621 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 621 Y C 0.059 175.981 175.900 0.037 0.000 0.973 621 Y CA -0.730 57.402 58.100 0.054 0.000 1.064 621 Y CB 2.009 40.519 38.460 0.084 0.000 1.207 621 Y HN 0.518 nan 8.280 nan 0.000 0.452 622 I N 4.611 125.283 120.570 0.170 0.000 2.325 622 I HA 0.223 4.393 4.170 0.000 0.000 0.291 622 I C -0.350 175.825 176.117 0.095 0.000 1.019 622 I CA -1.007 60.356 61.300 0.105 0.000 1.302 622 I CB 0.759 38.804 38.000 0.076 0.000 1.401 622 I HN 0.378 nan 8.210 nan 0.000 0.485 623 K N 5.408 125.841 120.400 0.055 0.000 2.155 623 K HA 0.081 4.401 4.320 0.000 0.000 0.240 623 K C 0.370 176.991 176.600 0.035 0.000 1.193 623 K CA 0.045 56.352 56.287 0.034 0.000 1.104 623 K CB -0.396 32.104 32.500 -0.001 0.000 1.558 623 K HN 0.440 nan 8.250 nan 0.000 0.313 624 N N 0.828 119.553 118.700 0.041 0.000 2.254 624 N HA 0.007 4.748 4.740 0.000 0.000 0.190 624 N C 0.777 176.301 175.510 0.022 0.000 1.107 624 N CA 0.090 53.160 53.050 0.033 0.000 0.869 624 N CB 0.567 39.071 38.487 0.028 0.000 0.983 624 N HN 0.474 nan 8.380 nan 0.000 0.487 625 G N 0.191 109.003 108.800 0.021 0.000 2.783 625 G HA2 0.003 3.963 3.960 0.000 0.000 0.182 625 G HA3 0.003 3.963 3.960 0.000 0.000 0.182 625 G C 0.529 175.436 174.900 0.011 0.000 1.516 625 G CA 0.470 45.577 45.100 0.012 0.000 1.079 625 G HN 0.390 nan 8.290 nan 0.000 0.573 626 D N -0.772 119.631 120.400 0.005 0.000 2.224 626 D HA -0.057 4.583 4.640 0.000 0.000 0.205 626 D C 1.750 178.054 176.300 0.006 0.000 0.965 626 D CA 0.884 54.887 54.000 0.005 0.000 0.852 626 D CB -0.009 40.790 40.800 -0.000 0.000 0.947 626 D HN 0.381 nan 8.370 nan 0.000 0.494 627 K N 0.069 120.469 120.400 0.000 0.000 2.555 627 K HA -0.011 4.309 4.320 0.000 0.000 0.193 627 K C 1.723 178.327 176.600 0.007 0.000 1.032 627 K CA 0.112 56.397 56.287 -0.002 0.000 1.004 627 K CB 0.045 32.535 32.500 -0.017 0.000 0.804 627 K HN 0.168 nan 8.250 nan 0.000 0.496 628 K N 0.921 121.331 120.400 0.017 0.000 2.103 628 K HA -0.150 4.170 4.320 0.000 0.000 0.207 628 K C 1.998 178.624 176.600 0.043 0.000 1.048 628 K CA 1.586 57.891 56.287 0.030 0.000 0.930 628 K CB -0.131 32.392 32.500 0.039 0.000 0.716 628 K HN 0.251 nan 8.250 nan 0.000 0.444 629 G N -0.244 108.580 108.800 0.039 0.000 2.394 629 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 629 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 629 G C 1.421 176.351 174.900 0.050 0.000 1.176 629 G CA 0.771 45.900 45.100 0.048 0.000 0.786 629 G HN 0.307 nan 8.290 nan 0.000 0.533 630 S N -0.664 115.057 115.700 0.034 0.000 2.419 630 S HA -0.160 4.310 4.470 0.000 0.000 0.233 630 S C 2.197 176.820 174.600 0.038 0.000 1.016 630 S CA 1.059 59.279 58.200 0.035 0.000 0.974 630 S CB -0.366 62.843 63.200 0.016 0.000 0.786 630 S HN 0.549 nan 8.310 nan 0.000 0.492 631 c N 1.813 120.427 118.600 0.023 0.000 2.519 631 c HA 0.148 4.718 4.570 0.000 0.000 0.281 631 c C 2.353 176.465 174.090 0.036 0.000 1.331 631 c CA 0.230 56.553 56.329 -0.009 0.000 1.725 631 c CB -0.952 41.522 42.510 -0.059 0.000 2.079 631 c HN 0.565 nan 8.230 nan 0.000 0.496 632 E N 0.016 120.280 120.200 0.107 0.000 2.216 632 E HA -0.073 4.277 4.350 0.000 0.000 0.192 632 E C 2.159 178.892 176.600 0.222 0.000 0.988 632 E CA 0.579 57.131 56.400 0.253 0.000 0.834 632 E CB -0.094 29.740 29.700 0.223 0.000 0.772 632 E HN 0.589 nan 8.360 nan 0.000 0.479 633 R N 0.866 121.455 120.500 0.148 0.000 2.316 633 R HA -0.049 4.292 4.340 0.000 0.000 0.202 633 R C 0.626 177.034 176.300 0.180 0.000 1.029 633 R CA 0.494 56.672 56.100 0.130 0.000 1.018 633 R CB 0.149 30.504 30.300 0.092 0.000 0.888 633 R HN 0.091 nan 8.270 nan 0.000 0.471 634 D N 0.447 120.987 120.400 0.232 0.000 2.336 634 D HA 0.009 4.649 4.640 0.000 0.000 0.229 634 D C 1.131 177.669 176.300 0.398 0.000 1.061 634 D CA 0.275 54.486 54.000 0.352 0.000 0.875 634 D CB 0.414 41.348 40.800 0.224 0.000 0.904 634 D HN 0.176 nan 8.370 nan 0.000 0.525 635 A N 0.344 123.342 122.820 0.297 0.000 2.235 635 A HA 0.026 4.346 4.320 0.000 0.000 0.208 635 A C 2.132 179.825 177.584 0.181 0.000 1.172 635 A CA 1.003 53.190 52.037 0.251 0.000 0.786 635 A CB -0.522 18.570 19.000 0.153 0.000 0.804 635 A HN 0.256 nan 8.150 nan 0.000 0.479 636 Q N -1.547 118.310 119.800 0.094 0.000 2.482 636 Q HA 0.037 4.377 4.340 0.000 0.000 0.209 636 Q C 1.268 177.130 176.000 -0.231 0.000 0.961 636 Q CA 1.053 56.802 55.803 -0.090 0.000 0.945 636 Q CB -1.073 27.518 28.738 -0.245 0.000 1.012 636 Q HN 0.902 nan 8.270 nan 0.000 0.515 637 Y N -0.730 119.587 120.300 0.028 0.000 2.458 637 Y HA 0.564 5.114 4.550 0.000 0.000 0.254 637 Y C 1.490 177.440 175.900 0.083 0.000 1.120 637 Y CA -0.495 57.593 58.100 -0.019 0.000 1.282 637 Y CB 0.356 38.688 38.460 -0.215 0.000 1.109 637 Y HN 0.408 nan 8.280 nan 0.000 0.526 638 A N 1.782 124.745 122.820 0.239 0.000 2.483 638 A HA 0.249 4.569 4.320 0.000 0.000 0.238 638 A C -2.392 175.326 177.584 0.223 0.000 1.070 638 A CA -1.236 50.912 52.037 0.185 0.000 0.770 638 A CB -0.373 18.625 19.000 -0.004 0.000 1.008 638 A HN 0.000 nan 8.150 nan 0.000 0.497 639 P HA 0.243 nan 4.420 nan 0.000 0.263 639 P C 0.862 178.329 177.300 0.278 0.000 1.195 639 P CA 1.821 65.040 63.100 0.199 0.000 0.762 639 P CB 0.519 32.316 31.700 0.162 0.000 0.799 640 G N 2.133 111.040 108.800 0.179 0.000 2.198 640 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 640 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 640 G C 0.051 174.967 174.900 0.027 0.000 1.025 640 G CA -0.098 45.056 45.100 0.090 0.000 0.769 640 G HN 0.529 nan 8.290 nan 0.000 0.507 641 Y N -0.668 119.621 120.300 -0.019 0.000 2.738 641 Y HA 0.266 4.816 4.550 0.000 0.000 0.249 641 Y C 1.558 177.430 175.900 -0.047 0.000 1.153 641 Y CA -0.176 57.903 58.100 -0.035 0.000 1.165 641 Y CB 0.615 39.069 38.460 -0.010 0.000 1.235 641 Y HN 0.174 nan 8.280 nan 0.000 0.559 642 D N 0.526 120.952 120.400 0.044 0.000 2.146 642 D HA -0.028 4.612 4.640 0.000 0.000 0.209 642 D C 0.546 176.819 176.300 -0.045 0.000 0.973 642 D CA 1.145 55.136 54.000 -0.016 0.000 0.860 642 D CB 0.065 40.853 40.800 -0.020 0.000 1.015 642 D HN 0.137 nan 8.370 nan 0.000 0.465 643 K N 1.203 121.570 120.400 -0.055 0.000 2.480 643 K HA 0.244 4.564 4.320 0.000 0.000 0.241 643 K C -0.837 175.711 176.600 -0.086 0.000 1.261 643 K CA -0.078 56.169 56.287 -0.066 0.000 1.193 643 K CB 0.534 32.995 32.500 -0.065 0.000 1.598 643 K HN -0.096 nan 8.250 nan 0.000 0.278 644 V N 2.438 122.307 119.914 -0.074 0.000 2.409 644 V HA 0.085 4.205 4.120 0.000 0.000 0.291 644 V C 0.852 176.911 176.094 -0.058 0.000 1.020 644 V CA -0.871 61.380 62.300 -0.081 0.000 0.848 644 V CB 1.518 33.303 31.823 -0.064 0.000 0.990 644 V HN 0.497 nan 8.190 nan 0.000 0.430 645 K N 2.316 122.678 120.400 -0.063 0.000 2.001 645 K HA -0.139 4.182 4.320 0.000 0.000 0.214 645 K C 0.437 177.017 176.600 -0.033 0.000 1.050 645 K CA 1.890 58.148 56.287 -0.049 0.000 0.934 645 K CB 0.029 32.497 32.500 -0.053 0.000 0.718 645 K HN 0.743 nan 8.250 nan 0.000 0.443 646 D N -1.776 118.607 120.400 -0.028 0.000 2.732 646 D HA 0.156 4.796 4.640 0.000 0.000 0.229 646 D C -0.231 176.071 176.300 0.003 0.000 1.152 646 D CA -0.640 53.354 54.000 -0.010 0.000 0.854 646 D CB 1.621 42.418 40.800 -0.006 0.000 1.590 646 D HN -0.107 nan 8.370 nan 0.000 0.468 647 I N 2.022 122.602 120.570 0.016 0.000 2.876 647 I HA 0.045 4.215 4.170 0.000 0.000 0.264 647 I C 1.679 177.810 176.117 0.023 0.000 1.204 647 I CA 0.860 62.177 61.300 0.029 0.000 1.485 647 I CB -0.098 37.925 38.000 0.039 0.000 1.103 647 I HN 0.413 nan 8.210 nan 0.000 0.446 648 S N -0.355 115.360 115.700 0.026 0.000 2.607 648 S HA -0.073 4.397 4.470 0.000 0.000 0.224 648 S C 1.791 176.419 174.600 0.047 0.000 0.969 648 S CA 0.750 58.970 58.200 0.033 0.000 0.927 648 S CB -0.282 62.941 63.200 0.038 0.000 0.772 648 S HN 0.507 nan 8.310 nan 0.000 0.533 649 E N 0.405 120.631 120.200 0.044 0.000 2.216 649 E HA 0.027 4.377 4.350 0.000 0.000 0.192 649 E C 1.763 178.459 176.600 0.159 0.000 0.973 649 E CA 1.124 57.567 56.400 0.071 0.000 0.851 649 E CB 0.157 29.861 29.700 0.007 0.000 0.804 649 E HN 0.427 nan 8.360 nan 0.000 0.477 650 V N -2.042 117.924 119.914 0.087 0.000 2.949 650 V HA 0.252 4.373 4.120 0.000 0.000 0.245 650 V C 0.903 176.874 176.094 -0.205 0.000 1.086 650 V CA 0.126 62.472 62.300 0.077 0.000 1.097 650 V CB 0.496 32.430 31.823 0.184 0.000 0.762 650 V HN -0.035 nan 8.190 nan 0.000 0.470 651 V N 4.022 123.811 119.914 -0.209 0.000 2.218 651 V HA 0.341 4.461 4.120 0.000 0.000 0.261 651 V C 0.785 176.785 176.094 -0.158 0.000 1.142 651 V CA 0.375 62.436 62.300 -0.398 0.000 0.965 651 V CB -0.371 31.292 31.823 -0.266 0.000 1.190 651 V HN 0.711 nan 8.190 nan 0.000 0.478 652 T N 1.925 116.414 114.554 -0.107 0.000 2.860 652 T HA 0.251 4.601 4.350 0.000 0.000 0.299 652 T C -1.454 173.390 174.700 0.239 0.000 1.045 652 T CA -1.610 60.569 62.100 0.131 0.000 1.071 652 T CB 1.206 70.175 68.868 0.169 0.000 0.985 652 T HN 0.297 nan 8.240 nan 0.000 0.537 653 P HA -0.047 nan 4.420 nan 0.000 0.224 653 P C 1.021 178.390 177.300 0.115 0.000 1.142 653 P CA 0.643 63.821 63.100 0.130 0.000 0.778 653 P CB 0.000 31.753 31.700 0.088 0.000 0.764 654 R N -1.642 118.905 120.500 0.078 0.000 2.340 654 R HA 0.148 4.488 4.340 0.000 0.000 0.215 654 R C -0.172 175.992 176.300 -0.227 0.000 1.017 654 R CA 0.232 56.242 56.100 -0.149 0.000 1.111 654 R CB -1.044 28.956 30.300 -0.499 0.000 1.049 654 R HN 0.167 nan 8.270 nan 0.000 0.490 655 F N -0.794 119.164 119.950 0.014 0.000 2.540 655 F HA 0.433 4.960 4.527 0.000 0.000 0.317 655 F C -0.035 175.835 175.800 0.117 0.000 1.104 655 F CA -1.016 57.037 58.000 0.087 0.000 0.913 655 F CB 1.395 40.473 39.000 0.130 0.000 1.170 655 F HN -0.286 nan 8.300 nan 0.000 0.450 656 L N 2.225 123.605 121.223 0.262 0.000 2.334 656 L HA 0.628 4.968 4.340 0.000 0.000 0.270 656 L C -0.769 176.166 176.870 0.108 0.000 1.018 656 L CA -0.840 54.113 54.840 0.188 0.000 0.811 656 L CB 1.933 44.096 42.059 0.173 0.000 1.271 656 L HN 0.629 nan 8.230 nan 0.000 0.443 657 c N 1.267 119.866 118.600 -0.002 0.000 2.408 657 c HA 0.843 5.413 4.570 0.000 0.000 0.321 657 c C 0.333 174.318 174.090 -0.174 0.000 1.245 657 c CA -0.060 56.109 56.329 -0.267 0.000 1.523 657 c CB 0.796 43.153 42.510 -0.256 0.000 2.178 657 c HN 0.952 nan 8.230 nan 0.000 0.488 658 T N 2.148 116.538 114.554 -0.274 0.000 2.669 658 T HA 0.931 5.281 4.350 0.000 0.000 0.283 658 T C 0.285 174.877 174.700 -0.179 0.000 1.019 658 T CA 0.384 62.421 62.100 -0.105 0.000 1.039 658 T CB 0.809 69.712 68.868 0.059 0.000 1.374 658 T HN 2.491 nan 8.240 nan 0.000 0.523 659 G N -1.221 107.540 108.800 -0.065 0.000 2.782 659 G HA2 0.424 4.384 3.960 0.000 0.000 0.228 659 G HA3 0.424 4.384 3.960 0.000 0.000 0.228 659 G C 0.443 175.301 174.900 -0.069 0.000 1.372 659 G CA 0.303 45.357 45.100 -0.077 0.000 0.862 659 G HN 2.844 nan 8.290 nan 0.000 0.547 660 G N -3.260 105.494 108.800 -0.077 0.000 2.428 660 G HA2 0.367 4.327 3.960 0.000 0.000 0.202 660 G HA3 0.367 4.327 3.960 0.000 0.000 0.202 660 G C 0.789 175.663 174.900 -0.044 0.000 1.247 660 G CA 1.717 46.772 45.100 -0.076 0.000 1.020 660 G HN 2.477 nan 8.290 nan 0.000 0.529 661 V N -3.724 116.160 119.914 -0.051 0.000 3.330 661 V HA 0.748 4.868 4.120 0.000 0.000 0.309 661 V C 0.446 176.495 176.094 -0.074 0.000 1.481 661 V CA 1.135 63.408 62.300 -0.045 0.000 1.068 661 V CB 0.431 32.221 31.823 -0.055 0.000 0.935 661 V HN 1.873 nan 8.190 nan 0.000 0.453 662 S N 1.447 117.096 115.700 -0.085 0.000 2.547 662 S HA 0.697 5.167 4.470 0.000 0.000 0.281 662 S C -2.267 172.247 174.600 -0.143 0.000 1.118 662 S CA -0.775 57.337 58.200 -0.147 0.000 0.947 662 S CB 2.374 65.498 63.200 -0.126 0.000 1.053 662 S HN 0.208 nan 8.310 nan 0.000 0.482 663 P HA 0.165 nan 4.420 nan 0.000 0.241 663 P C -0.755 176.094 177.300 -0.752 0.000 1.191 663 P CA 0.571 63.379 63.100 -0.486 0.000 0.771 663 P CB -0.082 31.283 31.700 -0.559 0.000 0.929 664 Y N -1.072 119.093 120.300 -0.224 0.000 2.609 664 Y HA 0.570 5.120 4.550 0.000 0.000 0.342 664 Y C 0.256 176.148 175.900 -0.014 0.000 1.058 664 Y CA -1.661 56.377 58.100 -0.104 0.000 1.055 664 Y CB 1.015 39.434 38.460 -0.070 0.000 1.292 664 Y HN -0.295 nan 8.280 nan 0.000 0.476 665 A N 1.892 124.819 122.820 0.178 0.000 2.785 665 A HA 0.195 4.515 4.320 0.000 0.000 0.294 665 A C -0.822 176.845 177.584 0.138 0.000 1.597 665 A CA -0.312 51.789 52.037 0.107 0.000 1.283 665 A CB -1.117 17.925 19.000 0.070 0.000 1.088 665 A HN 0.560 nan 8.150 nan 0.000 0.568 666 D N 3.403 123.890 120.400 0.145 0.000 2.350 666 D HA 0.351 4.991 4.640 0.000 0.000 0.249 666 D C -2.113 174.257 176.300 0.117 0.000 1.119 666 D CA -0.984 53.114 54.000 0.164 0.000 0.886 666 D CB 0.626 41.535 40.800 0.181 0.000 1.195 666 D HN 0.271 nan 8.370 nan 0.000 0.437 667 P HA 0.104 nan 4.420 nan 0.000 0.271 667 P C -0.662 176.758 177.300 0.200 0.000 1.244 667 P CA -0.140 63.063 63.100 0.172 0.000 0.793 667 P CB 0.686 32.502 31.700 0.195 0.000 0.984 668 N N -1.679 117.122 118.700 0.168 0.000 2.328 668 N HA 0.483 5.223 4.740 0.000 0.000 0.299 668 N C -0.801 174.731 175.510 0.037 0.000 1.179 668 N CA -0.761 52.308 53.050 0.031 0.000 0.793 668 N CB 1.210 39.682 38.487 -0.026 0.000 1.366 668 N HN 0.379 nan 8.380 nan 0.000 0.493 669 T N -1.665 112.762 114.554 -0.212 0.000 2.845 669 T HA 0.484 4.834 4.350 0.000 0.000 0.288 669 T C 0.082 174.758 174.700 -0.039 0.000 0.980 669 T CA -0.586 61.389 62.100 -0.209 0.000 1.071 669 T CB 0.116 68.732 68.868 -0.420 0.000 0.941 669 T HN 0.390 nan 8.240 nan 0.000 0.487 670 c N 2.539 121.166 118.600 0.046 0.000 2.354 670 c HA 0.552 5.122 4.570 0.000 0.000 0.381 670 c C 2.119 176.243 174.090 0.055 0.000 1.240 670 c CA -0.900 55.459 56.329 0.050 0.000 2.089 670 c CB 1.156 43.707 42.510 0.068 0.000 2.234 670 c HN 1.008 nan 8.230 nan 0.000 0.544 671 R N 1.170 121.705 120.500 0.057 0.000 2.103 671 R HA -0.045 4.295 4.340 0.000 0.000 0.242 671 R C 2.210 178.543 176.300 0.056 0.000 1.142 671 R CA 1.850 57.989 56.100 0.067 0.000 0.960 671 R CB -1.205 29.129 30.300 0.056 0.000 0.858 671 R HN 0.978 nan 8.270 nan 0.000 0.439 672 G N 0.240 109.070 108.800 0.050 0.000 2.448 672 G HA2 -0.206 3.755 3.960 0.000 0.000 0.219 672 G HA3 -0.206 3.755 3.960 0.000 0.000 0.219 672 G C 0.669 175.609 174.900 0.066 0.000 1.127 672 G CA 0.855 45.983 45.100 0.046 0.000 0.766 672 G HN 0.266 nan 8.290 nan 0.000 0.552 673 D N 0.263 120.717 120.400 0.090 0.000 2.363 673 D HA 0.048 4.688 4.640 0.000 0.000 0.220 673 D C 1.458 177.822 176.300 0.107 0.000 0.994 673 D CA 0.148 54.222 54.000 0.123 0.000 0.890 673 D CB -0.024 40.882 40.800 0.177 0.000 0.906 673 D HN 0.192 nan 8.370 nan 0.000 0.530 674 S N -0.442 115.314 115.700 0.093 0.000 2.563 674 S HA 0.244 4.715 4.470 0.000 0.000 0.294 674 S C 1.464 176.116 174.600 0.087 0.000 1.279 674 S CA 0.947 59.220 58.200 0.121 0.000 1.069 674 S CB 0.184 63.474 63.200 0.149 0.000 0.828 674 S HN 0.493 nan 8.310 nan 0.000 0.497 675 G N 3.124 112.000 108.800 0.127 0.000 2.175 675 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 675 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 675 G C 0.492 175.465 174.900 0.122 0.000 0.982 675 G CA 0.036 45.200 45.100 0.107 0.000 0.641 675 G HN 1.297 nan 8.290 nan 0.000 0.527 676 G N 0.435 109.313 108.800 0.130 0.000 2.491 676 G HA2 0.533 4.494 3.960 0.000 0.000 0.242 676 G HA3 0.533 4.494 3.960 0.000 0.000 0.242 676 G C -2.163 172.806 174.900 0.116 0.000 1.266 676 G CA -0.473 44.716 45.100 0.149 0.000 0.844 676 G HN 0.247 nan 8.290 nan 0.000 0.571 677 P HA 0.200 nan 4.420 nan 0.000 0.280 677 P C -0.520 176.780 177.300 0.000 0.000 1.244 677 P CA -0.659 62.464 63.100 0.039 0.000 0.784 677 P CB 1.340 33.044 31.700 0.006 0.000 0.913 678 L N 5.121 126.294 121.223 -0.084 0.000 2.270 678 L HA 0.399 4.739 4.340 0.000 0.000 0.286 678 L C -0.778 176.046 176.870 -0.078 0.000 1.059 678 L CA -0.100 54.659 54.840 -0.135 0.000 0.839 678 L CB -0.708 41.178 42.059 -0.288 0.000 1.221 678 L HN 0.237 nan 8.230 nan 0.000 0.431 679 I N 4.761 125.311 120.570 -0.033 0.000 2.525 679 I HA 0.418 4.588 4.170 0.000 0.000 0.301 679 I C -0.524 175.602 176.117 0.016 0.000 0.992 679 I CA -1.036 60.251 61.300 -0.022 0.000 1.162 679 I CB 1.922 39.930 38.000 0.013 0.000 1.332 679 I HN 0.121 nan 8.210 nan 0.000 0.458 680 V N 4.046 123.957 119.914 -0.004 0.000 2.284 680 V HA 0.123 4.243 4.120 0.000 0.000 0.274 680 V C -0.191 175.866 176.094 -0.062 0.000 1.023 680 V CA -0.651 61.636 62.300 -0.022 0.000 0.808 680 V CB 0.477 32.281 31.823 -0.031 0.000 1.035 680 V HN 0.605 nan 8.190 nan 0.000 0.445 681 H N 6.088 125.051 119.070 -0.179 0.000 3.145 681 H HA 0.321 4.877 4.556 0.000 0.000 0.263 681 H C -0.291 174.847 175.328 -0.317 0.000 1.057 681 H CA 0.640 56.452 56.048 -0.394 0.000 1.477 681 H CB 0.132 29.676 29.762 -0.364 0.000 1.529 681 H HN 0.412 nan 8.280 nan 0.000 0.508 682 K N 4.846 124.869 120.400 -0.629 0.000 2.513 682 K HA 0.259 4.579 4.320 0.000 0.000 0.251 682 K C -0.105 176.203 176.600 -0.487 0.000 0.939 682 K CA -0.896 55.089 56.287 -0.504 0.000 0.793 682 K CB 2.110 34.448 32.500 -0.271 0.000 1.241 682 K HN 0.677 nan 8.250 nan 0.000 0.431 683 R N 0.685 120.926 120.500 -0.432 0.000 3.422 683 R HA -0.171 4.169 4.340 0.000 0.000 0.267 683 R C -0.329 175.782 176.300 -0.315 0.000 1.074 683 R CA 0.887 56.804 56.100 -0.305 0.000 0.718 683 R CB -3.000 27.173 30.300 -0.212 0.000 1.157 683 R HN 0.965 nan 8.270 nan 0.000 0.440 684 S N -2.381 113.068 115.700 -0.418 0.000 3.011 684 S HA -0.236 4.234 4.470 0.000 0.000 0.278 684 S C 0.557 175.025 174.600 -0.219 0.000 1.300 684 S CA 1.960 60.027 58.200 -0.222 0.000 1.248 684 S CB -0.387 62.723 63.200 -0.149 0.000 1.517 684 S HN 0.480 nan 8.310 nan 0.000 0.685 685 R N -0.621 119.673 120.500 -0.344 0.000 2.782 685 R HA 0.746 5.086 4.340 0.000 0.000 0.258 685 R C -0.719 175.332 176.300 -0.415 0.000 1.055 685 R CA -0.487 55.468 56.100 -0.242 0.000 1.065 685 R CB 0.376 30.567 30.300 -0.181 0.000 1.172 685 R HN 0.190 nan 8.270 nan 0.000 0.510 686 F N 1.398 121.294 119.950 -0.090 0.000 2.460 686 F HA 0.435 4.962 4.527 0.000 0.000 0.341 686 F C -0.033 175.592 175.800 -0.292 0.000 1.130 686 F CA -0.767 57.125 58.000 -0.181 0.000 0.962 686 F CB 1.369 40.173 39.000 -0.327 0.000 1.171 686 F HN 0.025 nan 8.300 nan 0.000 0.436 687 I N 3.049 123.557 120.570 -0.103 0.000 2.406 687 I HA 0.285 4.455 4.170 0.000 0.000 0.290 687 I C -0.246 175.785 176.117 -0.143 0.000 0.999 687 I CA -0.798 60.419 61.300 -0.138 0.000 1.124 687 I CB 1.516 39.456 38.000 -0.099 0.000 1.289 687 I HN 0.634 nan 8.210 nan 0.000 0.441 688 Q N 4.688 124.374 119.800 -0.191 0.000 2.288 688 Q HA 0.377 4.717 4.340 0.000 0.000 0.258 688 Q C 0.211 176.144 176.000 -0.111 0.000 0.957 688 Q CA -0.173 55.532 55.803 -0.165 0.000 0.919 688 Q CB 1.451 30.074 28.738 -0.192 0.000 1.185 688 Q HN 0.687 nan 8.270 nan 0.000 0.408 689 V N 0.321 120.199 119.914 -0.059 0.000 3.337 689 V HA 0.636 4.756 4.120 0.000 0.000 0.307 689 V C 0.100 176.206 176.094 0.021 0.000 1.505 689 V CA 0.346 62.648 62.300 0.003 0.000 1.072 689 V CB 0.536 32.436 31.823 0.128 0.000 0.929 689 V HN 0.639 nan 8.190 nan 0.000 0.455 690 G N -0.559 108.228 108.800 -0.023 0.000 2.646 690 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 690 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 690 G C -1.935 172.957 174.900 -0.013 0.000 1.445 690 G CA -0.420 44.676 45.100 -0.007 0.000 0.814 690 G HN 0.425 nan 8.290 nan 0.000 0.495 691 V N 1.553 121.491 119.914 0.039 0.000 2.524 691 V HA 0.318 4.438 4.120 0.000 0.000 0.297 691 V C 0.370 176.562 176.094 0.163 0.000 1.035 691 V CA -0.596 61.746 62.300 0.071 0.000 0.867 691 V CB 1.420 33.281 31.823 0.063 0.000 1.004 691 V HN 0.739 nan 8.190 nan 0.000 0.426 692 I N 3.392 124.085 120.570 0.205 0.000 2.943 692 I HA -0.104 4.066 4.170 0.000 0.000 0.296 692 I C 1.366 177.626 176.117 0.238 0.000 1.220 692 I CA 0.939 62.425 61.300 0.310 0.000 1.409 692 I CB 0.549 38.657 38.000 0.180 0.000 1.374 692 I HN 0.797 nan 8.210 nan 0.000 0.545 693 S N 7.721 123.527 115.700 0.178 0.000 2.655 693 S HA 0.216 4.686 4.470 0.000 0.000 0.231 693 S C -0.217 174.451 174.600 0.114 0.000 1.044 693 S CA -0.150 58.200 58.200 0.251 0.000 0.910 693 S CB 0.510 63.928 63.200 0.363 0.000 0.833 693 S HN 0.755 nan 8.310 nan 0.000 0.581 694 W N -0.362 120.778 121.300 -0.266 0.000 2.937 694 W HA 0.643 5.303 4.660 0.000 0.000 0.360 694 W C -0.654 175.728 176.519 -0.228 0.000 1.215 694 W CA -0.664 56.421 57.345 -0.433 0.000 1.183 694 W CB 0.268 29.081 29.460 -1.078 0.000 1.458 694 W HN 0.311 nan 8.180 nan 0.000 0.574 695 G N -0.261 108.457 108.800 -0.137 0.000 2.733 695 G HA2 0.524 4.484 3.960 0.000 0.000 0.288 695 G HA3 0.524 4.484 3.960 0.000 0.000 0.288 695 G C -0.780 174.090 174.900 -0.049 0.000 1.373 695 G CA -0.386 44.553 45.100 -0.269 0.000 0.895 695 G HN 0.397 nan 8.290 nan 0.000 0.479 696 V N -0.629 119.237 119.914 -0.080 0.000 2.426 696 V HA 0.129 4.250 4.120 0.000 0.000 0.242 696 V C 0.742 176.898 176.094 0.104 0.000 1.036 696 V CA 0.788 63.140 62.300 0.087 0.000 1.044 696 V CB 0.112 32.008 31.823 0.121 0.000 0.688 696 V HN 0.359 nan 8.190 nan 0.000 0.462 697 V N 0.641 120.572 119.914 0.027 0.000 2.604 697 V HA 0.396 4.516 4.120 0.000 0.000 0.305 697 V C -0.582 175.512 176.094 -0.000 0.000 1.043 697 V CA -0.593 61.722 62.300 0.026 0.000 0.888 697 V CB 1.800 33.604 31.823 -0.032 0.000 0.995 697 V HN 0.290 nan 8.190 nan 0.000 0.429 698 D N 3.091 123.506 120.400 0.025 0.000 2.713 698 D HA 0.073 4.713 4.640 0.000 0.000 0.229 698 D C 1.321 177.627 176.300 0.011 0.000 1.136 698 D CA 0.023 54.036 54.000 0.022 0.000 1.010 698 D CB 0.742 41.568 40.800 0.043 0.000 1.084 698 D HN 0.465 nan 8.370 nan 0.000 0.495 699 V N 0.185 120.093 119.914 -0.009 0.000 2.688 699 V HA -0.187 3.933 4.120 0.000 0.000 0.256 699 V C 1.701 177.800 176.094 0.008 0.000 1.084 699 V CA 0.875 63.169 62.300 -0.011 0.000 1.103 699 V CB -1.135 30.672 31.823 -0.027 0.000 0.688 699 V HN 0.563 nan 8.190 nan 0.000 0.480 700 c N 2.807 121.417 118.600 0.017 0.000 3.305 700 c HA 0.273 4.843 4.570 0.000 0.000 0.566 700 c C 2.121 176.229 174.090 0.031 0.000 1.178 700 c CA -0.367 55.979 56.329 0.029 0.000 1.317 700 c CB -2.420 40.114 42.510 0.039 0.000 1.634 700 c HN 0.748 nan 8.230 nan 0.000 0.643 701 K N 2.258 122.674 120.400 0.027 0.000 2.220 701 K HA -0.250 4.071 4.320 0.000 0.000 0.229 701 K C 0.231 176.852 176.600 0.035 0.000 0.800 701 K CA 1.971 58.276 56.287 0.030 0.000 0.965 701 K CB -0.222 32.294 32.500 0.027 0.000 0.560 701 K HN 0.791 nan 8.250 nan 0.000 0.785 702 N N -0.207 118.513 118.700 0.034 0.000 2.629 702 N HA 0.006 4.746 4.740 0.000 0.000 0.277 702 N C -1.285 174.248 175.510 0.038 0.000 1.188 702 N CA 0.427 53.500 53.050 0.038 0.000 0.835 702 N CB 1.465 39.976 38.487 0.039 0.000 1.420 702 N HN 0.491 nan 8.380 nan 0.000 0.542 703 Q N 0.607 120.431 119.800 0.040 0.000 2.460 703 Q HA -0.224 4.117 4.340 0.000 0.000 0.248 703 Q C -1.468 174.551 176.000 0.032 0.000 0.847 703 Q CA 1.709 57.536 55.803 0.039 0.000 1.214 703 Q CB -1.552 27.210 28.738 0.041 0.000 1.523 703 Q HN 0.542 nan 8.270 nan 0.000 0.602 704 K N -0.183 120.236 120.400 0.031 0.000 2.522 704 K HA 0.758 5.078 4.320 0.000 0.000 0.275 704 K C -1.261 175.355 176.600 0.028 0.000 1.006 704 K CA -0.697 55.605 56.287 0.026 0.000 0.890 704 K CB 1.801 34.314 32.500 0.022 0.000 1.475 704 K HN 0.379 nan 8.250 nan 0.000 0.441 705 R N 1.223 121.737 120.500 0.024 0.000 2.792 705 R HA 0.348 4.689 4.340 0.000 0.000 0.285 705 R C -0.821 175.490 176.300 0.018 0.000 1.207 705 R CA -0.637 55.478 56.100 0.025 0.000 1.091 705 R CB 1.316 31.639 30.300 0.038 0.000 1.263 705 R HN 0.797 nan 8.270 nan 0.000 0.403 706 Q N 1.571 121.378 119.800 0.011 0.000 2.654 706 Q HA 0.067 4.407 4.340 0.000 0.000 0.320 706 Q C -0.849 175.151 176.000 -0.000 0.000 0.673 706 Q CA -0.138 55.669 55.803 0.006 0.000 1.087 706 Q CB 0.195 28.938 28.738 0.007 0.000 1.182 706 Q HN 0.636 nan 8.270 nan 0.000 0.473 707 K N -0.791 119.609 120.400 -0.000 0.000 9.746 707 K HA -0.265 4.055 4.320 0.000 0.000 0.453 707 K C -0.669 175.926 176.600 -0.009 0.000 0.567 707 K CA 2.007 58.293 56.287 -0.002 0.000 1.620 707 K CB -1.072 31.428 32.500 0.000 0.000 0.787 707 K HN 0.554 nan 8.250 nan 0.000 1.126 708 Q N 1.619 121.411 119.800 -0.013 0.000 2.558 708 Q HA 0.384 4.724 4.340 0.000 0.000 0.252 708 Q C -1.105 174.869 176.000 -0.042 0.000 1.015 708 Q CA -0.500 55.289 55.803 -0.023 0.000 0.720 708 Q CB 1.934 30.662 28.738 -0.016 0.000 1.215 708 Q HN 0.324 nan 8.270 nan 0.000 0.500 709 V N -0.008 119.873 119.914 -0.055 0.000 2.432 709 V HA 0.562 4.682 4.120 0.000 0.000 0.275 709 V C -2.224 173.784 176.094 -0.144 0.000 1.043 709 V CA -1.934 60.312 62.300 -0.090 0.000 0.925 709 V CB 0.143 31.922 31.823 -0.074 0.000 0.985 709 V HN 0.430 nan 8.190 nan 0.000 0.466 710 P HA 0.370 nan 4.420 nan 0.000 0.269 710 P C 0.738 177.803 177.300 -0.393 0.000 1.215 710 P CA 0.018 62.874 63.100 -0.405 0.000 0.780 710 P CB 1.018 32.213 31.700 -0.842 0.000 0.898 711 A N 1.401 124.032 122.820 -0.315 0.000 2.067 711 A HA -0.137 4.184 4.320 0.000 0.000 0.217 711 A C 1.340 178.801 177.584 -0.205 0.000 1.156 711 A CA 1.262 53.183 52.037 -0.194 0.000 0.683 711 A CB -1.316 17.625 19.000 -0.099 0.000 0.808 711 A HN 0.825 nan 8.150 nan 0.000 0.455 712 H N -2.250 116.676 119.070 -0.240 0.000 2.526 712 H HA 0.629 5.186 4.556 0.000 0.000 0.274 712 H C 0.648 175.864 175.328 -0.186 0.000 0.999 712 H CA 0.103 55.988 56.048 -0.271 0.000 1.157 712 H CB -0.462 28.927 29.762 -0.621 0.000 1.407 712 H HN 0.249 nan 8.280 nan 0.000 0.568 713 A N 2.463 125.068 122.820 -0.359 0.000 2.785 713 A HA 0.193 4.513 4.320 0.000 0.000 0.294 713 A C -0.015 177.440 177.584 -0.214 0.000 1.597 713 A CA -0.568 51.319 52.037 -0.250 0.000 1.283 713 A CB -0.368 18.486 19.000 -0.243 0.000 1.088 713 A HN 0.307 nan 8.150 nan 0.000 0.568 714 R N 1.706 122.062 120.500 -0.240 0.000 2.668 714 R HA 0.526 4.866 4.340 0.000 0.000 0.279 714 R C -1.391 174.541 176.300 -0.614 0.000 0.976 714 R CA -0.746 55.100 56.100 -0.425 0.000 0.978 714 R CB 1.181 31.175 30.300 -0.511 0.000 1.133 714 R HN 0.507 nan 8.270 nan 0.000 0.484 715 D N 1.537 121.487 120.400 -0.750 0.000 2.375 715 D HA 0.390 5.030 4.640 0.000 0.000 0.247 715 D C -0.663 174.887 176.300 -1.250 0.000 1.061 715 D CA -0.203 53.296 54.000 -0.835 0.000 0.834 715 D CB 1.205 41.674 40.800 -0.551 0.000 1.247 715 D HN 0.181 nan 8.370 nan 0.000 0.489 716 F N 1.650 120.958 119.950 -1.071 0.000 2.469 716 F HA 0.356 4.883 4.527 0.000 0.000 0.332 716 F C 0.689 176.019 175.800 -0.784 0.000 1.103 716 F CA -0.639 56.851 58.000 -0.851 0.000 0.979 716 F CB 1.512 40.002 39.000 -0.850 0.000 1.137 716 F HN 0.140 nan 8.300 nan 0.000 0.463 717 H N 3.463 122.583 119.070 0.083 0.000 2.690 717 H HA 0.395 4.952 4.556 0.000 0.000 0.368 717 H C -0.612 174.640 175.328 -0.127 0.000 1.150 717 H CA -0.894 55.143 56.048 -0.018 0.000 1.174 717 H CB 2.309 32.044 29.762 -0.045 0.000 1.684 717 H HN 0.307 nan 8.280 nan 0.000 0.538 718 I N 2.567 123.070 120.570 -0.112 0.000 2.421 718 I HA -0.076 4.094 4.170 0.000 0.000 0.291 718 I C 0.964 177.006 176.117 -0.124 0.000 1.089 718 I CA -0.281 60.833 61.300 -0.310 0.000 1.354 718 I CB -0.786 37.038 38.000 -0.293 0.000 1.413 718 I HN 0.436 nan 8.210 nan 0.000 0.513 719 N N 6.474 125.115 118.700 -0.099 0.000 2.440 719 N HA 0.008 4.748 4.740 0.000 0.000 0.265 719 N C 0.907 176.430 175.510 0.023 0.000 1.239 719 N CA 0.160 53.228 53.050 0.031 0.000 0.909 719 N CB 0.880 39.425 38.487 0.096 0.000 1.066 719 N HN 0.503 nan 8.380 nan 0.000 0.474 720 L N 3.084 124.314 121.223 0.011 0.000 2.465 720 L HA -0.064 4.276 4.340 0.000 0.000 0.224 720 L C 1.198 178.005 176.870 -0.104 0.000 1.145 720 L CA 0.609 55.408 54.840 -0.069 0.000 0.834 720 L CB -0.267 41.700 42.059 -0.154 0.000 0.944 720 L HN 0.520 nan 8.230 nan 0.000 0.451 721 F N -0.543 119.435 119.950 0.046 0.000 2.512 721 F HA -0.071 4.456 4.527 0.000 0.000 0.296 721 F C 2.462 178.299 175.800 0.061 0.000 1.110 721 F CA 0.559 58.594 58.000 0.059 0.000 1.446 721 F CB 0.025 39.051 39.000 0.043 0.000 1.092 721 F HN 0.075 nan 8.300 nan 0.000 0.554 722 Q N 0.024 119.937 119.800 0.188 0.000 2.424 722 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 722 Q C 1.442 177.522 176.000 0.135 0.000 0.933 722 Q CA 0.778 56.651 55.803 0.117 0.000 0.929 722 Q CB 0.355 29.095 28.738 0.003 0.000 1.037 722 Q HN 0.431 nan 8.270 nan 0.000 0.511 723 V N -2.658 117.338 119.914 0.136 0.000 2.988 723 V HA 0.148 4.268 4.120 0.000 0.000 0.356 723 V C 1.420 177.666 176.094 0.255 0.000 1.380 723 V CA -0.167 62.272 62.300 0.231 0.000 1.184 723 V CB -0.318 31.586 31.823 0.134 0.000 1.204 723 V HN 0.008 nan 8.190 nan 0.000 0.530 724 L N 1.878 123.202 121.223 0.169 0.000 1.989 724 L HA 0.095 4.435 4.340 0.000 0.000 0.211 724 L C -0.199 176.692 176.870 0.036 0.000 1.071 724 L CA 2.676 57.572 54.840 0.093 0.000 0.749 724 L CB -1.450 40.673 42.059 0.108 0.000 0.890 724 L HN 0.290 nan 8.230 nan 0.000 0.431 725 P HA -0.204 nan 4.420 nan 0.000 0.218 725 P C 1.068 178.393 177.300 0.043 0.000 1.146 725 P CA 1.613 64.743 63.100 0.049 0.000 0.813 725 P CB -0.285 31.480 31.700 0.109 0.000 0.778 726 W N 0.126 121.411 121.300 -0.024 0.000 2.444 726 W HA -0.029 4.631 4.660 0.000 0.000 0.308 726 W C 1.936 178.368 176.519 -0.144 0.000 1.183 726 W CA 1.057 58.373 57.345 -0.048 0.000 1.340 726 W CB -0.897 28.636 29.460 0.122 0.000 1.138 726 W HN -0.267 nan 8.180 nan 0.000 0.510 727 L N 1.023 122.211 121.223 -0.058 0.000 2.187 727 L HA -0.207 4.133 4.340 0.000 0.000 0.213 727 L C 2.441 178.832 176.870 -0.800 0.000 1.100 727 L CA 1.586 56.190 54.840 -0.392 0.000 0.765 727 L CB -0.828 41.181 42.059 -0.084 0.000 0.904 727 L HN -0.011 nan 8.230 nan 0.000 0.437 728 K N -0.045 119.877 120.400 -0.797 0.000 2.366 728 K HA -0.189 4.132 4.320 0.000 0.000 0.198 728 K C 1.906 178.179 176.600 -0.546 0.000 1.044 728 K CA 0.847 56.575 56.287 -0.931 0.000 0.973 728 K CB 0.328 32.488 32.500 -0.567 0.000 0.767 728 K HN 0.151 nan 8.250 nan 0.000 0.475 729 E N 0.439 120.347 120.200 -0.487 0.000 2.099 729 E HA -0.040 4.310 4.350 0.000 0.000 0.191 729 E C 1.420 177.758 176.600 -0.436 0.000 0.962 729 E CA 1.053 57.223 56.400 -0.383 0.000 0.826 729 E CB 0.239 29.744 29.700 -0.327 0.000 0.788 729 E HN -0.011 nan 8.360 nan 0.000 0.461 730 K N 0.296 120.306 120.400 -0.650 0.000 2.116 730 K HA 0.093 4.413 4.320 0.000 0.000 0.203 730 K C 1.395 177.618 176.600 -0.629 0.000 1.052 730 K CA 0.680 56.575 56.287 -0.653 0.000 0.952 730 K CB -0.118 31.818 32.500 -0.939 0.000 0.729 730 K HN 0.246 nan 8.250 nan 0.000 0.446 731 L N 2.870 123.728 121.223 -0.608 0.000 2.805 731 L HA 0.107 4.447 4.340 0.000 0.000 0.237 731 L C 1.996 178.773 176.870 -0.155 0.000 1.252 731 L CA -0.184 54.413 54.840 -0.406 0.000 1.064 731 L CB -0.330 41.598 42.059 -0.218 0.000 1.361 731 L HN 0.205 nan 8.230 nan 0.000 0.474 732 Q N -1.201 118.486 119.800 -0.187 0.000 2.172 732 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 732 Q C 0.429 176.417 176.000 -0.021 0.000 0.964 732 Q CA 1.162 56.913 55.803 -0.088 0.000 0.855 732 Q CB 0.033 28.701 28.738 -0.118 0.000 0.918 732 Q HN 0.326 nan 8.270 nan 0.000 0.444 733 D N 0.536 120.921 120.400 -0.026 0.000 2.340 733 D HA 0.013 4.654 4.640 0.000 0.000 0.217 733 D C 0.683 177.017 176.300 0.057 0.000 1.081 733 D CA 0.153 54.161 54.000 0.014 0.000 0.842 733 D CB 0.401 41.204 40.800 0.005 0.000 0.934 733 D HN 0.260 nan 8.370 nan 0.000 0.511 734 E N 0.606 120.847 120.200 0.067 0.000 2.502 734 E HA -0.059 4.291 4.350 0.000 0.000 0.194 734 E C 0.107 176.770 176.600 0.105 0.000 1.062 734 E CA 0.096 56.570 56.400 0.123 0.000 0.867 734 E CB -0.009 29.767 29.700 0.127 0.000 0.888 734 E HN 0.082 nan 8.360 nan 0.000 0.510 735 D N 0.371 120.817 120.400 0.078 0.000 2.697 735 D HA -0.204 4.436 4.640 0.000 0.000 0.238 735 D C 0.500 176.822 176.300 0.038 0.000 1.152 735 D CA 0.261 54.296 54.000 0.059 0.000 0.666 735 D CB -1.159 39.677 40.800 0.060 0.000 1.037 735 D HN 0.248 nan 8.370 nan 0.000 0.423 736 L N -0.114 121.123 121.223 0.023 0.000 2.221 736 L HA 0.228 4.568 4.340 0.000 0.000 0.202 736 L C 2.020 178.803 176.870 -0.145 0.000 1.074 736 L CA 0.752 55.539 54.840 -0.089 0.000 0.795 736 L CB -0.103 41.839 42.059 -0.194 0.000 0.960 736 L HN 0.458 nan 8.230 nan 0.000 0.458 737 G N 0.171 108.927 108.800 -0.074 0.000 2.288 737 G HA2 -0.221 3.739 3.960 0.000 0.000 0.205 737 G HA3 -0.221 3.739 3.960 0.000 0.000 0.205 737 G C -0.085 174.769 174.900 -0.076 0.000 1.071 737 G CA -0.729 44.339 45.100 -0.052 0.000 0.788 737 G HN 0.005 nan 8.290 nan 0.000 0.491 738 F N -0.193 119.737 119.950 -0.033 0.000 2.589 738 F HA 0.339 4.866 4.527 0.000 0.000 0.352 738 F C 1.680 177.470 175.800 -0.016 0.000 1.168 738 F CA 0.100 58.081 58.000 -0.032 0.000 1.353 738 F CB 0.492 39.466 39.000 -0.044 0.000 1.116 738 F HN 0.059 nan 8.300 nan 0.000 0.608 739 L N 3.542 124.879 121.223 0.189 0.000 2.313 739 L HA 0.201 4.541 4.340 0.000 0.000 0.282 739 L C 1.240 178.177 176.870 0.113 0.000 1.092 739 L CA -0.467 54.442 54.840 0.115 0.000 0.831 739 L CB 0.831 42.945 42.059 0.092 0.000 1.159 739 L HN 0.880 nan 8.230 nan 0.000 0.442 740 A N 3.322 126.189 122.820 0.078 0.000 2.076 740 A HA -0.019 4.301 4.320 0.000 0.000 0.220 740 A C 1.441 179.057 177.584 0.053 0.000 1.160 740 A CA 1.307 53.378 52.037 0.056 0.000 0.653 740 A CB -0.256 18.768 19.000 0.040 0.000 0.801 740 A HN 0.814 nan 8.150 nan 0.000 0.455 741 A N 0.000 122.856 122.820 0.060 0.000 2.254 741 A HA 0.000 4.320 4.320 0.000 0.000 0.244 741 A CA 0.000 52.072 52.037 0.059 0.000 0.836 741 A CB 0.000 19.034 19.000 0.056 0.000 0.831 741 A HN 0.000 nan 8.150 nan 0.000 0.486