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 2f4b_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 0.650 116.346 115.700 -0.008 0.000 2.370 208 S HA -0.221 4.257 4.470 0.013 0.000 0.226 208 S C 1.650 176.246 174.600 -0.006 0.000 1.033 208 S CA 1.838 60.032 58.200 -0.011 0.000 1.011 208 S CB -0.111 63.081 63.200 -0.014 0.000 0.852 208 S HN 0.552 nan 8.310 nan 0.000 0.457 209 A N 1.759 124.577 122.820 -0.003 0.000 1.908 209 A HA -0.170 4.158 4.320 0.013 0.000 0.218 209 A C 1.800 179.389 177.584 0.007 0.000 1.181 209 A CA 1.905 53.943 52.037 0.002 0.000 0.627 209 A CB -0.746 18.255 19.000 0.002 0.000 0.818 209 A HN 0.412 nan 8.150 nan 0.000 0.445 210 D N 0.063 120.467 120.400 0.006 0.000 2.144 210 D HA -0.105 4.543 4.640 0.013 0.000 0.199 210 D C 1.923 178.233 176.300 0.017 0.000 0.984 210 D CA 0.967 54.972 54.000 0.010 0.000 0.834 210 D CB -0.368 40.436 40.800 0.006 0.000 0.955 210 D HN 0.472 nan 8.370 nan 0.000 0.465 211 L N 0.484 121.715 121.223 0.012 0.000 2.046 211 L HA -0.137 4.211 4.340 0.013 0.000 0.208 211 L C 2.513 179.397 176.870 0.024 0.000 1.077 211 L CA 0.928 55.778 54.840 0.016 0.000 0.747 211 L CB -0.222 41.837 42.059 0.000 0.000 0.896 211 L HN -0.070 nan 8.230 nan 0.000 0.432 212 R N 0.253 120.763 120.500 0.016 0.000 2.075 212 R HA -0.057 4.291 4.340 0.013 0.000 0.232 212 R C 2.331 178.657 176.300 0.043 0.000 1.126 212 R CA 1.439 57.550 56.100 0.019 0.000 0.963 212 R CB -1.141 29.162 30.300 0.005 0.000 0.858 212 R HN 0.346 nan 8.270 nan 0.000 0.435 213 A N 1.539 124.385 122.820 0.043 0.000 1.908 213 A HA -0.158 4.170 4.320 0.013 0.000 0.218 213 A C 2.230 179.871 177.584 0.096 0.000 1.181 213 A CA 1.398 53.472 52.037 0.061 0.000 0.627 213 A CB -0.598 18.425 19.000 0.037 0.000 0.818 213 A HN 0.239 nan 8.150 nan 0.000 0.445 214 L N -0.221 121.050 121.223 0.081 0.000 2.046 214 L HA -0.064 4.284 4.340 0.013 0.000 0.208 214 L C 2.631 179.601 176.870 0.167 0.000 1.077 214 L CA 2.317 57.228 54.840 0.117 0.000 0.747 214 L CB -0.839 41.270 42.059 0.082 0.000 0.896 214 L HN 0.336 nan 8.230 nan 0.000 0.432 215 A N -0.338 122.556 122.820 0.122 0.000 1.883 215 A HA -0.299 4.029 4.320 0.013 0.000 0.217 215 A C 2.473 180.155 177.584 0.163 0.000 1.186 215 A CA 2.166 54.278 52.037 0.124 0.000 0.624 215 A CB -0.717 18.322 19.000 0.065 0.000 0.822 215 A HN 0.555 nan 8.150 nan 0.000 0.444 216 K N -1.228 119.262 120.400 0.150 0.000 2.026 216 K HA -0.270 4.058 4.320 0.013 0.000 0.208 216 K C 2.033 178.776 176.600 0.238 0.000 1.048 216 K CA 1.883 58.283 56.287 0.189 0.000 0.929 216 K CB -0.373 32.209 32.500 0.137 0.000 0.713 216 K HN 0.663 nan 8.250 nan 0.000 0.439 217 H N 0.696 119.842 119.070 0.127 0.000 2.289 217 H HA -0.139 4.426 4.556 0.015 0.000 0.296 217 H C 1.825 177.244 175.328 0.153 0.000 1.091 217 H CA 2.371 58.488 56.048 0.114 0.000 1.274 217 H CB -0.294 29.514 29.762 0.076 0.000 1.364 217 H HN 0.178 nan 8.280 nan 0.000 0.490 218 L N -0.957 120.331 121.223 0.108 0.000 2.046 218 L HA -0.196 4.152 4.340 0.013 0.000 0.208 218 L C 2.357 179.377 176.870 0.250 0.000 1.077 218 L CA 1.528 56.461 54.840 0.154 0.000 0.747 218 L CB -0.685 41.529 42.059 0.259 0.000 0.896 218 L HN 0.351 nan 8.230 nan 0.000 0.432 219 Y N 1.289 121.649 120.300 0.099 0.000 2.128 219 Y HA -0.307 4.253 4.550 0.017 0.000 0.284 219 Y C 2.331 178.316 175.900 0.142 0.000 1.154 219 Y CA 1.843 59.988 58.100 0.075 0.000 1.149 219 Y CB -0.317 38.156 38.460 0.021 0.000 0.976 219 Y HN 0.207 nan 8.280 nan 0.000 0.505 220 D N -0.476 119.913 120.400 -0.017 0.000 2.104 220 D HA -0.172 4.476 4.640 0.013 0.000 0.194 220 D C 2.348 178.598 176.300 -0.083 0.000 0.994 220 D CA 1.819 55.761 54.000 -0.096 0.000 0.830 220 D CB -0.366 40.442 40.800 0.013 0.000 0.959 220 D HN 0.383 nan 8.370 nan 0.000 0.452 221 S N -0.094 115.573 115.700 -0.054 0.000 2.368 221 S HA -0.192 4.286 4.470 0.013 0.000 0.225 221 S C 1.870 176.569 174.600 0.165 0.000 1.030 221 S CA 0.694 58.900 58.200 0.010 0.000 0.999 221 S CB -0.462 62.702 63.200 -0.060 0.000 0.844 221 S HN 0.372 nan 8.310 nan 0.000 0.459 222 Y N 2.349 122.711 120.300 0.104 0.000 2.181 222 Y HA -0.115 4.446 4.550 0.019 0.000 0.288 222 Y C 1.897 177.773 175.900 -0.040 0.000 1.146 222 Y CA 1.049 59.142 58.100 -0.012 0.000 1.164 222 Y CB -0.344 38.075 38.460 -0.068 0.000 0.982 222 Y HN 0.098 nan 8.280 nan 0.000 0.515 223 I N 0.808 121.390 120.570 0.020 0.000 2.264 223 I HA -0.297 3.881 4.170 0.013 0.000 0.248 223 I C 2.122 178.171 176.117 -0.115 0.000 1.111 223 I CA 1.597 62.842 61.300 -0.091 0.000 1.382 223 I CB -1.163 36.715 38.000 -0.205 0.000 1.060 223 I HN 0.304 nan 8.210 nan 0.000 0.418 224 K N 0.280 120.608 120.400 -0.121 0.000 2.062 224 K HA -0.047 4.281 4.320 0.013 0.000 0.205 224 K C 2.204 178.670 176.600 -0.223 0.000 1.051 224 K CA 1.440 57.648 56.287 -0.132 0.000 0.941 224 K CB -0.079 32.361 32.500 -0.100 0.000 0.719 224 K HN 0.157 nan 8.250 nan 0.000 0.440 225 S N 0.198 115.671 115.700 -0.379 0.000 2.436 225 S HA 0.041 4.519 4.470 0.013 0.000 0.228 225 S C 0.084 174.192 174.600 -0.821 0.000 1.014 225 S CA 0.665 58.448 58.200 -0.695 0.000 0.950 225 S CB 0.080 62.637 63.200 -1.071 0.000 0.784 225 S HN 0.111 nan 8.310 nan 0.000 0.504 226 F N 1.611 121.382 119.950 -0.299 0.000 2.552 226 F HA 0.382 4.917 4.527 0.013 0.000 0.369 226 F C -1.891 173.773 175.800 -0.226 0.000 1.112 226 F CA -2.363 55.443 58.000 -0.323 0.000 1.129 226 F CB 1.184 39.853 39.000 -0.552 0.000 1.360 226 F HN -0.080 nan 8.300 nan 0.000 0.473 227 P HA -0.107 nan 4.420 nan 0.000 0.221 227 P C 0.465 177.782 177.300 0.028 0.000 1.150 227 P CA 0.773 63.871 63.100 -0.003 0.000 0.800 227 P CB 0.801 32.495 31.700 -0.011 0.000 0.787 228 L N 2.267 123.514 121.223 0.040 0.000 2.282 228 L HA 0.270 4.618 4.340 0.013 0.000 0.287 228 L C 0.253 177.153 176.870 0.050 0.000 1.075 228 L CA -0.331 54.539 54.840 0.050 0.000 0.839 228 L CB -0.167 41.924 42.059 0.054 0.000 1.219 228 L HN -0.061 nan 8.230 nan 0.000 0.434 229 T N 0.247 114.847 114.554 0.076 0.000 2.927 229 T HA 0.280 4.638 4.350 0.013 0.000 0.281 229 T C 1.067 175.844 174.700 0.129 0.000 0.998 229 T CA -0.495 61.678 62.100 0.123 0.000 1.019 229 T CB 1.269 70.242 68.868 0.175 0.000 1.061 229 T HN 0.600 nan 8.240 nan 0.000 0.518 230 K N 0.516 121.017 120.400 0.167 0.000 2.032 230 K HA -0.126 4.202 4.320 0.013 0.000 0.209 230 K C 2.453 179.122 176.600 0.115 0.000 1.048 230 K CA 1.446 57.815 56.287 0.136 0.000 0.927 230 K CB -0.930 31.658 32.500 0.146 0.000 0.712 230 K HN 0.726 nan 8.250 nan 0.000 0.441 231 A N 1.470 124.365 122.820 0.125 0.000 1.892 231 A HA -0.252 4.076 4.320 0.013 0.000 0.218 231 A C 1.953 179.587 177.584 0.084 0.000 1.188 231 A CA 2.142 54.239 52.037 0.099 0.000 0.631 231 A CB -0.480 18.587 19.000 0.113 0.000 0.822 231 A HN 0.387 nan 8.150 nan 0.000 0.447 232 K N -0.575 119.878 120.400 0.089 0.000 2.057 232 K HA 0.035 4.363 4.320 0.013 0.000 0.206 232 K C 2.358 179.001 176.600 0.072 0.000 1.050 232 K CA 1.030 57.361 56.287 0.074 0.000 0.935 232 K CB -0.327 32.217 32.500 0.073 0.000 0.715 232 K HN 0.434 nan 8.250 nan 0.000 0.439 233 A N 1.796 124.665 122.820 0.082 0.000 1.902 233 A HA -0.162 4.166 4.320 0.013 0.000 0.217 233 A C 2.002 179.633 177.584 0.079 0.000 1.181 233 A CA 1.304 53.394 52.037 0.087 0.000 0.623 233 A CB -0.279 18.779 19.000 0.097 0.000 0.818 233 A HN 0.108 nan 8.150 nan 0.000 0.443 234 R N -0.056 120.488 120.500 0.073 0.000 2.092 234 R HA 0.021 4.369 4.340 0.013 0.000 0.231 234 R C 2.308 178.632 176.300 0.040 0.000 1.119 234 R CA 1.310 57.445 56.100 0.059 0.000 0.970 234 R CB -1.566 28.766 30.300 0.054 0.000 0.864 234 R HN 0.513 nan 8.270 nan 0.000 0.440 235 A N 1.441 124.285 122.820 0.040 0.000 1.940 235 A HA -0.132 4.196 4.320 0.013 0.000 0.219 235 A C 2.313 179.907 177.584 0.017 0.000 1.176 235 A CA 1.372 53.425 52.037 0.027 0.000 0.631 235 A CB -0.525 18.494 19.000 0.032 0.000 0.814 235 A HN 0.221 nan 8.150 nan 0.000 0.446 236 I N -0.633 119.954 120.570 0.028 0.000 2.286 236 I HA -0.216 3.962 4.170 0.013 0.000 0.245 236 I C 2.288 178.393 176.117 -0.021 0.000 1.104 236 I CA 0.948 62.258 61.300 0.017 0.000 1.397 236 I CB -0.355 37.674 38.000 0.048 0.000 1.072 236 I HN 0.259 nan 8.210 nan 0.000 0.417 237 L N 0.088 121.309 121.223 -0.003 0.000 2.131 237 L HA -0.185 4.163 4.340 0.013 0.000 0.210 237 L C 2.211 179.032 176.870 -0.081 0.000 1.092 237 L CA 1.295 56.105 54.840 -0.050 0.000 0.759 237 L CB -0.858 41.224 42.059 0.040 0.000 0.903 237 L HN 0.337 nan 8.230 nan 0.000 0.435 238 T N -1.491 113.039 114.554 -0.040 0.000 3.244 238 T HA 0.362 4.720 4.350 0.013 0.000 0.186 238 T C 0.824 175.496 174.700 -0.046 0.000 0.768 238 T CA 0.521 62.600 62.100 -0.036 0.000 2.211 238 T CB 0.024 68.885 68.868 -0.012 0.000 2.114 238 T HN 0.296 nan 8.240 nan 0.000 0.420 239 G N 1.423 110.207 108.800 -0.027 0.000 3.541 239 G HA2 0.293 4.261 3.960 0.013 0.000 0.236 239 G HA3 0.293 4.261 3.960 0.013 0.000 0.236 239 G C -0.855 174.038 174.900 -0.012 0.000 3.926 239 G CA -0.794 44.291 45.100 -0.025 0.000 0.465 239 G HN 0.237 nan 8.290 nan 0.000 0.274 240 K N 0.549 120.948 120.400 -0.003 0.000 2.118 240 K HA 0.644 4.972 4.320 0.013 0.000 0.264 240 K C 1.258 177.861 176.600 0.005 0.000 1.000 240 K CA 0.249 56.537 56.287 0.003 0.000 0.929 240 K CB 1.141 33.647 32.500 0.010 0.000 1.021 240 K HN 0.424 nan 8.250 nan 0.000 0.463 241 T N 0.594 115.152 114.554 0.006 0.000 3.479 241 T HA -0.219 4.139 4.350 0.013 0.000 0.396 241 T C -0.168 174.535 174.700 0.005 0.000 0.768 241 T CA 0.853 62.957 62.100 0.007 0.000 1.954 241 T CB -1.567 67.308 68.868 0.012 0.000 1.731 241 T HN 0.663 nan 8.240 nan 0.000 0.661 242 T N 2.008 116.561 114.554 -0.001 0.000 2.761 242 T HA 0.377 4.735 4.350 0.013 0.000 0.287 242 T C 0.886 175.584 174.700 -0.003 0.000 0.931 242 T CA 0.517 62.613 62.100 -0.006 0.000 1.164 242 T CB 0.093 68.951 68.868 -0.015 0.000 0.876 242 T HN 0.841 nan 8.240 nan 0.000 0.534 243 D N 3.600 124.001 120.400 0.001 0.000 1.810 243 D HA -0.067 4.581 4.640 0.013 0.000 0.468 243 D C 0.983 177.291 176.300 0.014 0.000 1.071 243 D CA -0.154 53.851 54.000 0.007 0.000 1.103 243 D CB -0.306 40.501 40.800 0.012 0.000 1.846 243 D HN 0.601 nan 8.370 nan 0.000 0.522 244 K N 1.498 121.910 120.400 0.019 0.000 2.437 244 K HA 0.307 4.635 4.320 0.013 0.000 0.198 244 K C 0.286 176.909 176.600 0.039 0.000 1.024 244 K CA -0.240 56.066 56.287 0.031 0.000 1.148 244 K CB 0.423 32.944 32.500 0.034 0.000 0.860 244 K HN -0.109 nan 8.250 nan 0.000 0.515 245 S N 3.485 119.200 115.700 0.025 0.000 2.558 245 S HA 0.001 4.479 4.470 0.013 0.000 0.297 245 S C -1.900 172.732 174.600 0.052 0.000 1.283 245 S CA -0.613 57.597 58.200 0.018 0.000 1.044 245 S CB 0.049 63.243 63.200 -0.010 0.000 0.789 245 S HN 0.332 nan 8.310 nan 0.000 0.500 246 P HA 0.268 nan 4.420 nan 0.000 0.274 246 P C -0.509 176.893 177.300 0.170 0.000 1.246 246 P CA -0.643 62.542 63.100 0.141 0.000 0.795 246 P CB 0.337 32.141 31.700 0.174 0.000 1.006 247 F N 1.648 121.655 119.950 0.094 0.000 2.456 247 F HA 0.271 4.807 4.527 0.015 0.000 0.358 247 F C -0.017 175.874 175.800 0.151 0.000 1.095 247 F CA -0.325 57.732 58.000 0.096 0.000 1.216 247 F CB 0.584 39.625 39.000 0.069 0.000 1.125 247 F HN 0.037 nan 8.300 nan 0.000 0.549 248 V N 8.800 128.472 119.914 -0.403 0.000 2.407 248 V HA 0.409 4.537 4.120 0.013 0.000 0.278 248 V C -0.319 175.704 176.094 -0.119 0.000 1.037 248 V CA -0.613 61.657 62.300 -0.050 0.000 0.900 248 V CB 0.843 32.722 31.823 0.093 0.000 0.983 248 V HN 0.683 nan 8.190 nan 0.000 0.459 249 I N 8.740 129.406 120.570 0.160 0.000 2.307 249 I HA 0.309 4.487 4.170 0.013 0.000 0.287 249 I C 0.081 176.194 176.117 -0.008 0.000 1.054 249 I CA -0.344 60.999 61.300 0.072 0.000 1.218 249 I CB 0.657 38.765 38.000 0.180 0.000 1.398 249 I HN 0.917 nan 8.210 nan 0.000 0.475 250 Y N 3.789 123.982 120.300 -0.179 0.000 2.500 250 Y HA 0.389 4.947 4.550 0.013 0.000 0.246 250 Y C -0.012 175.710 175.900 -0.296 0.000 1.146 250 Y CA -0.697 57.322 58.100 -0.135 0.000 1.230 250 Y CB 0.327 38.748 38.460 -0.065 0.000 1.214 250 Y HN 0.509 nan 8.280 nan 0.000 0.526 251 D N -1.288 118.486 120.400 -1.043 0.000 2.738 251 D HA 0.054 4.702 4.640 0.013 0.000 0.308 251 D C 0.305 175.907 176.300 -1.163 0.000 1.311 251 D CA -0.571 52.861 54.000 -0.948 0.000 0.799 251 D CB 0.843 41.387 40.800 -0.427 0.000 1.332 251 D HN 0.091 nan 8.370 nan 0.000 0.441 252 M N 0.630 119.910 119.600 -0.533 0.000 2.108 252 M HA -0.086 4.402 4.480 0.013 0.000 0.261 252 M C 1.578 177.737 176.300 -0.236 0.000 1.066 252 M CA 1.627 56.785 55.300 -0.237 0.000 1.107 252 M CB -0.442 32.175 32.600 0.029 0.000 1.356 252 M HN 0.336 nan 8.290 nan 0.000 0.406 253 N N -0.407 118.149 118.700 -0.240 0.000 2.120 253 N HA -0.130 4.618 4.740 0.013 0.000 0.188 253 N C 1.712 177.102 175.510 -0.199 0.000 1.024 253 N CA 1.958 54.900 53.050 -0.180 0.000 0.852 253 N CB -0.465 37.938 38.487 -0.140 0.000 1.003 253 N HN 0.495 nan 8.380 nan 0.000 0.424 254 S N 0.802 116.282 115.700 -0.367 0.000 2.453 254 S HA -0.033 4.445 4.470 0.013 0.000 0.231 254 S C 2.015 176.609 174.600 -0.011 0.000 1.005 254 S CA 0.229 58.312 58.200 -0.195 0.000 0.949 254 S CB -0.388 62.475 63.200 -0.561 0.000 0.774 254 S HN 0.153 nan 8.310 nan 0.000 0.510 255 L N 1.742 122.849 121.223 -0.192 0.000 1.994 255 L HA 0.072 4.420 4.340 0.013 0.000 0.208 255 L C 2.501 179.330 176.870 -0.069 0.000 1.071 255 L CA 1.902 56.692 54.840 -0.084 0.000 0.745 255 L CB -0.760 41.261 42.059 -0.063 0.000 0.892 255 L HN 0.289 nan 8.230 nan 0.000 0.431 256 M N -1.728 117.826 119.600 -0.075 0.000 2.108 256 M HA -0.271 4.217 4.480 0.013 0.000 0.261 256 M C 2.318 178.560 176.300 -0.097 0.000 1.066 256 M CA 1.938 57.198 55.300 -0.066 0.000 1.107 256 M CB -0.560 32.009 32.600 -0.050 0.000 1.356 256 M HN 0.358 nan 8.290 nan 0.000 0.406 257 M N 0.287 119.832 119.600 -0.091 0.000 2.213 257 M HA -0.104 4.384 4.480 0.013 0.000 0.263 257 M C 1.985 178.068 176.300 -0.362 0.000 1.062 257 M CA 1.695 56.922 55.300 -0.121 0.000 1.105 257 M CB -0.628 31.993 32.600 0.034 0.000 1.385 257 M HN 0.417 nan 8.290 nan 0.000 0.417 258 G N -1.193 107.295 108.800 -0.520 0.000 2.551 258 G HA2 -0.171 3.797 3.960 0.013 0.000 0.216 258 G HA3 -0.171 3.797 3.960 0.013 0.000 0.216 258 G C 1.270 175.911 174.900 -0.432 0.000 1.137 258 G CA 0.406 44.923 45.100 -0.971 0.000 0.798 258 G HN 0.431 nan 8.290 nan 0.000 0.536 259 E N 0.668 120.727 120.200 -0.235 0.000 2.072 259 E HA -0.062 4.296 4.350 0.013 0.000 0.191 259 E C 0.644 177.184 176.600 -0.101 0.000 0.985 259 E CA 1.015 57.339 56.400 -0.126 0.000 0.801 259 E CB 0.027 29.681 29.700 -0.077 0.000 0.750 259 E HN 0.301 nan 8.360 nan 0.000 0.452 260 D N -1.132 119.205 120.400 -0.105 0.000 2.738 260 D HA 0.161 4.809 4.640 0.013 0.000 0.246 260 D C 0.241 176.522 176.300 -0.031 0.000 1.270 260 D CA 0.059 54.042 54.000 -0.028 0.000 0.833 260 D CB 0.433 41.237 40.800 0.007 0.000 1.040 260 D HN -0.043 nan 8.370 nan 0.000 0.487 261 K N 0.385 120.714 120.400 -0.119 0.000 2.517 261 K HA 0.212 4.540 4.320 0.013 0.000 0.210 261 K C 0.803 177.356 176.600 -0.078 0.000 1.166 261 K CA 0.136 56.359 56.287 -0.108 0.000 1.030 261 K CB 0.637 32.954 32.500 -0.305 0.000 0.974 261 K HN 0.204 nan 8.250 nan 0.000 0.585 262 I N -2.868 117.655 120.570 -0.078 0.000 4.009 262 I HA 0.340 4.518 4.170 0.013 0.000 0.331 262 I C 0.659 176.773 176.117 -0.005 0.000 1.462 262 I CA -0.333 60.945 61.300 -0.036 0.000 1.117 262 I CB 0.683 38.650 38.000 -0.055 0.000 1.091 262 I HN -0.137 nan 8.210 nan 0.000 0.410 263 K N 0.440 120.850 120.400 0.018 0.000 2.609 263 K HA 0.219 4.547 4.320 0.013 0.000 0.195 263 K C -0.210 176.439 176.600 0.081 0.000 1.144 263 K CA -0.183 56.124 56.287 0.033 0.000 1.084 263 K CB 0.650 33.163 32.500 0.022 0.000 0.877 263 K HN 0.283 nan 8.250 nan 0.000 0.540 264 F N 1.624 121.517 119.950 -0.095 0.000 2.639 264 F HA 0.196 4.730 4.527 0.012 0.000 0.302 264 F C 1.291 177.018 175.800 -0.122 0.000 1.097 264 F CA 0.348 58.286 58.000 -0.102 0.000 1.294 264 F CB 0.580 39.529 39.000 -0.085 0.000 1.027 264 F HN 0.048 nan 8.300 nan 0.000 0.550 265 K N -2.816 117.552 120.400 -0.052 0.000 2.548 265 K HA 0.320 4.648 4.320 0.013 0.000 0.209 265 K C 0.155 176.666 176.600 -0.149 0.000 1.420 265 K CA 0.045 56.270 56.287 -0.103 0.000 0.985 265 K CB 0.860 33.362 32.500 0.004 0.000 1.249 265 K HN 0.047 nan 8.250 nan 0.000 0.557 266 H N -0.478 118.576 119.070 -0.026 0.000 3.101 266 H HA 0.107 4.670 4.556 0.012 0.000 0.230 266 H C -1.538 173.774 175.328 -0.028 0.000 1.588 266 H CA -0.130 55.898 56.048 -0.034 0.000 1.271 266 H CB -0.060 29.684 29.762 -0.030 0.000 1.736 266 H HN 0.122 nan 8.280 nan 0.000 0.739 267 I N -0.015 120.645 120.570 0.150 0.000 2.796 267 I HA 0.417 4.595 4.170 0.013 0.000 0.277 267 I C -0.469 175.650 176.117 0.004 0.000 1.331 267 I CA -0.150 61.176 61.300 0.044 0.000 0.983 267 I CB 1.237 39.255 38.000 0.030 0.000 1.410 267 I HN 0.360 nan 8.210 nan 0.000 0.561 268 T N 3.389 117.943 114.554 -0.000 0.000 3.438 268 T HA 0.467 4.825 4.350 0.013 0.000 0.244 268 T C -1.863 172.799 174.700 -0.062 0.000 1.269 268 T CA -0.558 61.534 62.100 -0.014 0.000 1.371 268 T CB -0.025 68.851 68.868 0.013 0.000 1.002 268 T HN 0.445 nan 8.240 nan 0.000 0.637 269 P HA 0.597 nan 4.420 nan 0.000 0.332 269 P C 0.502 177.512 177.300 -0.484 0.000 1.298 269 P CA -0.697 62.281 63.100 -0.203 0.000 0.755 269 P CB 1.165 32.781 31.700 -0.141 0.000 1.465 270 L N -2.608 118.322 121.223 -0.488 0.000 2.269 270 L HA 0.297 4.645 4.340 0.013 0.000 0.200 270 L C 0.882 177.517 176.870 -0.392 0.000 1.069 270 L CA 1.213 55.606 54.840 -0.745 0.000 0.804 270 L CB -0.493 41.329 42.059 -0.395 0.000 0.987 270 L HN 0.368 nan 8.230 nan 0.000 0.468 271 Q N -1.168 118.511 119.800 -0.202 0.000 2.594 271 Q HA 0.317 4.665 4.340 0.013 0.000 0.278 271 Q C -1.503 174.454 176.000 -0.073 0.000 0.961 271 Q CA -0.423 55.315 55.803 -0.108 0.000 0.844 271 Q CB 1.559 30.266 28.738 -0.052 0.000 1.475 271 Q HN -0.021 nan 8.270 nan 0.000 0.389 272 E N 0.809 120.979 120.200 -0.051 0.000 2.302 272 E HA 0.195 4.553 4.350 0.013 0.000 0.255 272 E C -0.684 175.904 176.600 -0.021 0.000 1.099 272 E CA -0.850 55.530 56.400 -0.033 0.000 0.929 272 E CB 0.660 30.344 29.700 -0.026 0.000 1.203 272 E HN 0.662 nan 8.360 nan 0.000 0.459 273 Q N 0.726 120.517 119.800 -0.014 0.000 2.239 273 Q HA -0.012 4.336 4.340 0.013 0.000 0.286 273 Q C 0.103 176.099 176.000 -0.006 0.000 1.102 273 Q CA 0.558 56.356 55.803 -0.008 0.000 0.936 273 Q CB 0.271 29.005 28.738 -0.006 0.000 1.127 273 Q HN 0.447 nan 8.270 nan 0.000 0.380 274 S N 2.693 118.390 115.700 -0.004 0.000 2.760 274 S HA 0.237 4.715 4.470 0.013 0.000 0.263 274 S C -0.833 173.767 174.600 0.000 0.000 1.007 274 S CA -0.254 57.944 58.200 -0.002 0.000 1.358 274 S CB 0.429 63.627 63.200 -0.004 0.000 1.228 274 S HN 0.680 nan 8.310 nan 0.000 0.684 275 K N 1.166 121.566 120.400 -0.000 0.000 2.755 275 K HA 0.303 4.631 4.320 0.013 0.000 0.294 275 K C -1.515 175.083 176.600 -0.003 0.000 1.060 275 K CA -0.582 55.705 56.287 -0.001 0.000 0.845 275 K CB 0.666 33.165 32.500 -0.003 0.000 1.539 275 K HN 0.137 nan 8.250 nan 0.000 0.379 276 E N 0.487 120.683 120.200 -0.006 0.000 2.442 276 E HA 0.000 4.358 4.350 0.013 0.000 0.262 276 E C 0.301 176.880 176.600 -0.035 0.000 1.004 276 E CA 0.138 56.531 56.400 -0.011 0.000 0.928 276 E CB 0.754 30.449 29.700 -0.008 0.000 0.937 276 E HN 0.350 nan 8.360 nan 0.000 0.446 277 V N 4.761 124.667 119.914 -0.014 0.000 2.283 277 V HA -0.239 3.889 4.120 0.013 0.000 0.243 277 V C 2.154 178.207 176.094 -0.068 0.000 1.039 277 V CA 2.072 64.373 62.300 0.003 0.000 1.016 277 V CB -0.862 31.008 31.823 0.078 0.000 0.650 277 V HN 0.911 nan 8.190 nan 0.000 0.449 278 A N 0.039 122.787 122.820 -0.120 0.000 1.929 278 A HA -0.313 4.015 4.320 0.013 0.000 0.221 278 A C 2.171 179.346 177.584 -0.683 0.000 1.211 278 A CA 2.649 54.495 52.037 -0.317 0.000 0.657 278 A CB -0.721 18.131 19.000 -0.245 0.000 0.827 278 A HN 0.533 nan 8.150 nan 0.000 0.462 279 I N -1.597 118.622 120.570 -0.585 0.000 2.286 279 I HA -0.205 3.973 4.170 0.013 0.000 0.245 279 I C 2.764 178.774 176.117 -0.178 0.000 1.104 279 I CA 1.207 62.206 61.300 -0.501 0.000 1.397 279 I CB -0.286 37.589 38.000 -0.209 0.000 1.072 279 I HN 0.310 nan 8.210 nan 0.000 0.417 280 R N 0.602 121.041 120.500 -0.103 0.000 2.092 280 R HA -0.090 4.258 4.340 0.013 0.000 0.231 280 R C 2.257 178.560 176.300 0.005 0.000 1.119 280 R CA 1.225 57.311 56.100 -0.024 0.000 0.970 280 R CB -0.284 30.010 30.300 -0.009 0.000 0.864 280 R HN 0.333 nan 8.270 nan 0.000 0.440 281 I N -0.042 120.527 120.570 -0.002 0.000 2.179 281 I HA -0.290 3.888 4.170 0.013 0.000 0.242 281 I C 2.161 178.343 176.117 0.109 0.000 1.088 281 I CA 1.312 62.662 61.300 0.083 0.000 1.357 281 I CB -0.257 37.819 38.000 0.127 0.000 1.051 281 I HN 0.083 nan 8.210 nan 0.000 0.409 282 F N 1.654 121.503 119.950 -0.169 0.000 2.171 282 F HA -0.254 4.283 4.527 0.016 0.000 0.300 282 F C 2.560 178.308 175.800 -0.088 0.000 1.090 282 F CA 1.665 59.500 58.000 -0.275 0.000 1.293 282 F CB -0.185 38.541 39.000 -0.456 0.000 1.013 282 F HN 0.063 nan 8.300 nan 0.000 0.486 283 Q N -0.344 119.516 119.800 0.101 0.000 2.230 283 Q HA -0.042 4.306 4.340 0.013 0.000 0.202 283 Q C 2.489 178.539 176.000 0.083 0.000 0.963 283 Q CA 1.004 56.867 55.803 0.100 0.000 0.866 283 Q CB -0.586 28.242 28.738 0.150 0.000 0.931 283 Q HN 0.569 nan 8.270 nan 0.000 0.452 284 G N 0.337 109.170 108.800 0.055 0.000 2.422 284 G HA2 -0.224 3.744 3.960 0.013 0.000 0.218 284 G HA3 -0.224 3.744 3.960 0.013 0.000 0.218 284 G C 1.395 176.342 174.900 0.079 0.000 1.140 284 G CA 0.747 45.889 45.100 0.070 0.000 0.775 284 G HN 0.363 nan 8.290 nan 0.000 0.545 285 C N 0.085 119.385 119.300 0.000 0.000 2.435 285 C HA 0.009 4.477 4.460 0.013 0.000 0.279 285 C C 2.875 177.796 174.990 -0.115 0.000 1.321 285 C CA 0.661 59.657 59.018 -0.037 0.000 1.752 285 C CB -0.785 26.925 27.740 -0.050 0.000 1.959 285 C HN 0.508 nan 8.230 nan 0.000 0.500 286 Q N -0.252 119.448 119.800 -0.167 0.000 1.990 286 Q HA -0.182 4.166 4.340 0.013 0.000 0.200 286 Q C 2.064 177.874 176.000 -0.317 0.000 0.980 286 Q CA 1.624 57.308 55.803 -0.199 0.000 0.832 286 Q CB -0.434 28.297 28.738 -0.012 0.000 0.897 286 Q HN 0.727 nan 8.270 nan 0.000 0.427 287 F N 1.676 121.440 119.950 -0.310 0.000 2.087 287 F HA -0.330 4.196 4.527 -0.001 0.000 0.299 287 F C 2.468 178.127 175.800 -0.234 0.000 1.100 287 F CA 1.965 59.784 58.000 -0.302 0.000 1.226 287 F CB 0.021 39.021 39.000 0.000 0.000 0.983 287 F HN -0.063 nan 8.300 nan 0.000 0.479 288 R N 0.408 120.932 120.500 0.040 0.000 2.075 288 R HA -0.081 4.267 4.340 0.013 0.000 0.226 288 R C 2.492 178.715 176.300 -0.128 0.000 1.114 288 R CA 1.736 57.842 56.100 0.009 0.000 0.972 288 R CB -1.282 29.072 30.300 0.089 0.000 0.869 288 R HN 0.325 nan 8.270 nan 0.000 0.437 289 S N -0.585 115.022 115.700 -0.155 0.000 2.400 289 S HA -0.074 4.404 4.470 0.013 0.000 0.232 289 S C 1.825 176.304 174.600 -0.202 0.000 1.025 289 S CA 1.391 59.483 58.200 -0.178 0.000 0.993 289 S CB -0.281 62.809 63.200 -0.183 0.000 0.808 289 S HN 0.178 nan 8.310 nan 0.000 0.478 290 V N 1.537 121.272 119.914 -0.299 0.000 2.358 290 V HA -0.094 4.034 4.120 0.013 0.000 0.246 290 V C 2.591 178.513 176.094 -0.287 0.000 1.047 290 V CA 2.001 64.110 62.300 -0.319 0.000 1.035 290 V CB -0.723 30.818 31.823 -0.470 0.000 0.658 290 V HN 0.537 nan 8.190 nan 0.000 0.452 291 E N 0.151 120.142 120.200 -0.348 0.000 2.097 291 E HA -0.257 4.101 4.350 0.013 0.000 0.196 291 E C 2.293 178.811 176.600 -0.136 0.000 1.000 291 E CA 1.471 57.723 56.400 -0.247 0.000 0.804 291 E CB -0.276 29.296 29.700 -0.214 0.000 0.740 291 E HN 0.602 nan 8.360 nan 0.000 0.454 292 A N 0.670 123.421 122.820 -0.115 0.000 1.969 292 A HA -0.113 4.216 4.320 0.013 0.000 0.218 292 A C 2.422 179.983 177.584 -0.038 0.000 1.169 292 A CA 0.887 52.893 52.037 -0.052 0.000 0.635 292 A CB -0.429 18.528 19.000 -0.071 0.000 0.810 292 A HN 0.122 nan 8.150 nan 0.000 0.445 293 V N 0.149 120.018 119.914 -0.076 0.000 2.469 293 V HA -0.259 3.869 4.120 0.013 0.000 0.251 293 V C 2.643 178.709 176.094 -0.047 0.000 1.064 293 V CA 2.002 64.269 62.300 -0.055 0.000 1.066 293 V CB -0.661 31.117 31.823 -0.074 0.000 0.667 293 V HN 0.549 nan 8.190 nan 0.000 0.461 294 Q N -0.294 119.464 119.800 -0.070 0.000 2.137 294 Q HA -0.116 4.232 4.340 0.013 0.000 0.198 294 Q C 2.217 178.167 176.000 -0.083 0.000 0.960 294 Q CA 1.151 56.910 55.803 -0.074 0.000 0.847 294 Q CB -0.169 28.515 28.738 -0.089 0.000 0.915 294 Q HN 0.724 nan 8.270 nan 0.000 0.448 295 E N 0.495 120.643 120.200 -0.087 0.000 2.077 295 E HA -0.117 4.241 4.350 0.013 0.000 0.193 295 E C 2.027 178.535 176.600 -0.153 0.000 0.989 295 E CA 0.809 57.101 56.400 -0.180 0.000 0.800 295 E CB -0.072 29.553 29.700 -0.124 0.000 0.746 295 E HN 0.280 nan 8.360 nan 0.000 0.452 296 I N 0.825 121.433 120.570 0.064 0.000 2.353 296 I HA -0.211 3.968 4.170 0.013 0.000 0.248 296 I C 2.283 178.435 176.117 0.058 0.000 1.119 296 I CA 0.974 62.383 61.300 0.182 0.000 1.417 296 I CB -0.260 37.830 38.000 0.151 0.000 1.078 296 I HN 0.087 nan 8.210 nan 0.000 0.421 297 T N -0.082 114.467 114.554 -0.009 0.000 2.684 297 T HA -0.244 4.114 4.350 0.013 0.000 0.267 297 T C 1.808 176.474 174.700 -0.057 0.000 1.036 297 T CA 1.652 63.732 62.100 -0.033 0.000 1.148 297 T CB -0.224 68.636 68.868 -0.013 0.000 0.863 297 T HN 0.249 nan 8.240 nan 0.000 0.436 298 E N 0.083 120.241 120.200 -0.071 0.000 2.072 298 E HA -0.096 4.262 4.350 0.013 0.000 0.191 298 E C 1.806 178.348 176.600 -0.096 0.000 0.985 298 E CA 0.848 57.196 56.400 -0.087 0.000 0.801 298 E CB -0.381 29.246 29.700 -0.122 0.000 0.750 298 E HN 0.642 nan 8.360 nan 0.000 0.452 299 Y N 0.341 120.502 120.300 -0.232 0.000 2.181 299 Y HA -0.176 4.382 4.550 0.012 0.000 0.288 299 Y C 1.989 177.802 175.900 -0.145 0.000 1.146 299 Y CA 1.669 59.659 58.100 -0.184 0.000 1.164 299 Y CB -0.686 37.695 38.460 -0.132 0.000 0.982 299 Y HN 0.084 nan 8.280 nan 0.000 0.515 300 A N 0.880 123.516 122.820 -0.308 0.000 1.948 300 A HA -0.265 4.063 4.320 0.013 0.000 0.220 300 A C 2.183 179.441 177.584 -0.544 0.000 1.177 300 A CA 2.173 53.804 52.037 -0.676 0.000 0.636 300 A CB -0.635 17.780 19.000 -0.974 0.000 0.815 300 A HN 0.580 nan 8.150 nan 0.000 0.449 301 K N 0.353 120.631 120.400 -0.203 0.000 2.280 301 K HA -0.098 4.230 4.320 0.013 0.000 0.202 301 K C 1.922 178.525 176.600 0.004 0.000 1.047 301 K CA 1.425 57.731 56.287 0.032 0.000 0.942 301 K CB -0.202 32.328 32.500 0.050 0.000 0.739 301 K HN 0.682 nan 8.250 nan 0.000 0.457 302 S N 0.393 116.017 115.700 -0.126 0.000 2.548 302 S HA 0.112 4.590 4.470 0.013 0.000 0.215 302 S C 0.749 175.367 174.600 0.030 0.000 0.976 302 S CA -0.360 57.815 58.200 -0.041 0.000 0.908 302 S CB -0.245 62.846 63.200 -0.183 0.000 0.781 302 S HN 0.082 nan 8.310 nan 0.000 0.519 303 I N 3.255 123.756 120.570 -0.114 0.000 2.379 303 I HA 0.293 4.471 4.170 0.013 0.000 0.290 303 I C -2.489 173.681 176.117 0.089 0.000 1.063 303 I CA -2.460 58.817 61.300 -0.039 0.000 1.351 303 I CB 0.668 38.589 38.000 -0.131 0.000 1.410 303 I HN -0.054 nan 8.210 nan 0.000 0.505 304 P HA -0.019 nan 4.420 nan 0.000 0.262 304 P C 0.900 178.248 177.300 0.080 0.000 1.182 304 P CA 0.937 64.070 63.100 0.054 0.000 0.761 304 P CB 0.606 32.308 31.700 0.003 0.000 0.795 305 G N 2.553 111.397 108.800 0.073 0.000 2.268 305 G HA2 -0.386 3.582 3.960 0.013 0.000 0.240 305 G HA3 -0.386 3.582 3.960 0.013 0.000 0.240 305 G C 0.919 175.871 174.900 0.087 0.000 1.010 305 G CA 0.263 45.403 45.100 0.066 0.000 0.618 305 G HN 0.500 nan 8.290 nan 0.000 0.516 306 F N 2.391 122.338 119.950 -0.005 0.000 2.046 306 F HA -0.054 4.481 4.527 0.014 0.000 0.297 306 F C 2.834 178.630 175.800 -0.007 0.000 1.123 306 F CA 3.421 61.417 58.000 -0.006 0.000 1.199 306 F CB -0.494 38.495 39.000 -0.017 0.000 0.972 306 F HN 0.548 nan 8.300 nan 0.000 0.474 307 V N -0.754 119.229 119.914 0.116 0.000 2.982 307 V HA -0.229 3.899 4.120 0.013 0.000 0.265 307 V C 1.207 177.249 176.094 -0.086 0.000 1.122 307 V CA 2.199 64.495 62.300 -0.006 0.000 1.143 307 V CB -1.056 30.809 31.823 0.069 0.000 0.726 307 V HN 0.482 nan 8.190 nan 0.000 0.507 308 N N 0.138 118.790 118.700 -0.080 0.000 2.236 308 N HA 0.332 5.080 4.740 0.013 0.000 0.196 308 N C 0.502 175.951 175.510 -0.102 0.000 1.114 308 N CA -0.016 52.991 53.050 -0.071 0.000 0.859 308 N CB 0.423 38.889 38.487 -0.036 0.000 0.982 308 N HN 0.470 nan 8.380 nan 0.000 0.493 309 L N 1.034 122.152 121.223 -0.175 0.000 2.473 309 L HA 0.038 4.386 4.340 0.013 0.000 0.268 309 L C 1.156 177.924 176.870 -0.170 0.000 1.215 309 L CA -0.118 54.609 54.840 -0.187 0.000 0.823 309 L CB 0.347 42.228 42.059 -0.297 0.000 1.099 309 L HN 0.109 nan 8.230 nan 0.000 0.483 310 D N 1.188 121.515 120.400 -0.123 0.000 2.571 310 D HA -0.093 4.555 4.640 0.013 0.000 0.231 310 D C 1.062 177.288 176.300 -0.125 0.000 1.133 310 D CA 0.192 54.134 54.000 -0.097 0.000 0.862 310 D CB 0.910 41.669 40.800 -0.067 0.000 1.179 310 D HN 0.422 nan 8.370 nan 0.000 0.474 311 L N 3.918 125.082 121.223 -0.097 0.000 2.083 311 L HA -0.189 4.159 4.340 0.013 0.000 0.209 311 L C 2.115 178.940 176.870 -0.075 0.000 1.083 311 L CA 0.739 55.521 54.840 -0.096 0.000 0.752 311 L CB -0.439 41.584 42.059 -0.060 0.000 0.899 311 L HN 0.491 nan 8.230 nan 0.000 0.433 312 N N -0.080 118.589 118.700 -0.051 0.000 2.244 312 N HA -0.156 4.592 4.740 0.013 0.000 0.183 312 N C 1.308 176.806 175.510 -0.021 0.000 1.016 312 N CA 1.145 54.179 53.050 -0.027 0.000 0.866 312 N CB -0.183 38.295 38.487 -0.014 0.000 0.980 312 N HN 0.314 nan 8.380 nan 0.000 0.430 313 D N 1.195 121.567 120.400 -0.046 0.000 2.183 313 D HA -0.060 4.588 4.640 0.013 0.000 0.203 313 D C 1.959 178.227 176.300 -0.054 0.000 0.969 313 D CA 0.621 54.600 54.000 -0.035 0.000 0.842 313 D CB -0.090 40.679 40.800 -0.051 0.000 0.957 313 D HN 0.341 nan 8.370 nan 0.000 0.484 314 Q N 0.155 119.852 119.800 -0.171 0.000 2.061 314 Q HA -0.126 4.222 4.340 0.013 0.000 0.204 314 Q C 2.313 178.364 176.000 0.085 0.000 0.984 314 Q CA 1.130 56.803 55.803 -0.217 0.000 0.846 314 Q CB -0.087 28.401 28.738 -0.417 0.000 0.902 314 Q HN 0.166 nan 8.270 nan 0.000 0.421 315 V N 0.541 120.478 119.914 0.038 0.000 2.343 315 V HA -0.271 3.857 4.120 0.013 0.000 0.247 315 V C 2.200 178.334 176.094 0.068 0.000 1.051 315 V CA 2.196 64.527 62.300 0.052 0.000 1.036 315 V CB -0.889 30.942 31.823 0.012 0.000 0.654 315 V HN 0.451 nan 8.190 nan 0.000 0.451 316 T N 0.411 115.018 114.554 0.088 0.000 2.708 316 T HA -0.126 4.232 4.350 0.013 0.000 0.266 316 T C 1.922 176.759 174.700 0.229 0.000 1.037 316 T CA 1.533 63.734 62.100 0.167 0.000 1.146 316 T CB -0.327 68.642 68.868 0.168 0.000 0.865 316 T HN 0.281 nan 8.240 nan 0.000 0.435 317 L N 0.250 121.594 121.223 0.201 0.000 2.042 317 L HA -0.117 4.231 4.340 0.013 0.000 0.210 317 L C 2.442 179.432 176.870 0.200 0.000 1.076 317 L CA 0.873 55.853 54.840 0.232 0.000 0.749 317 L CB -0.495 41.756 42.059 0.320 0.000 0.893 317 L HN 0.229 nan 8.230 nan 0.000 0.432 318 L N 0.029 121.362 121.223 0.183 0.000 2.068 318 L HA -0.167 4.181 4.340 0.013 0.000 0.204 318 L C 2.555 179.436 176.870 0.017 0.000 1.076 318 L CA 1.599 56.499 54.840 0.100 0.000 0.753 318 L CB -1.126 41.003 42.059 0.118 0.000 0.910 318 L HN 0.268 nan 8.230 nan 0.000 0.439 319 K N -0.792 119.587 120.400 -0.035 0.000 2.059 319 K HA -0.270 4.059 4.320 0.013 0.000 0.212 319 K C 2.010 178.419 176.600 -0.318 0.000 1.050 319 K CA 2.207 58.360 56.287 -0.223 0.000 0.927 319 K CB -0.402 31.906 32.500 -0.320 0.000 0.714 319 K HN 0.311 nan 8.250 nan 0.000 0.447 320 Y N -0.533 119.759 120.300 -0.013 0.000 2.500 320 Y HA 0.154 4.713 4.550 0.014 0.000 0.270 320 Y C 2.345 178.237 175.900 -0.012 0.000 1.134 320 Y CA 0.462 58.549 58.100 -0.023 0.000 1.293 320 Y CB 0.348 38.810 38.460 0.003 0.000 1.063 320 Y HN 0.263 nan 8.280 nan 0.000 0.534 321 G N -0.958 107.911 108.800 0.114 0.000 2.492 321 G HA2 -0.113 3.855 3.960 0.013 0.000 0.214 321 G HA3 -0.113 3.855 3.960 0.013 0.000 0.214 321 G C 1.682 176.586 174.900 0.007 0.000 1.147 321 G CA 0.563 45.697 45.100 0.058 0.000 0.809 321 G HN 0.204 nan 8.290 nan 0.000 0.533 322 V N 0.681 120.599 119.914 0.007 0.000 2.332 322 V HA -0.197 3.931 4.120 0.013 0.000 0.248 322 V C 2.566 178.632 176.094 -0.047 0.000 1.055 322 V CA 2.141 64.435 62.300 -0.010 0.000 1.038 322 V CB -0.529 31.298 31.823 0.006 0.000 0.651 322 V HN 0.403 nan 8.190 nan 0.000 0.450 323 H N 0.243 119.184 119.070 -0.214 0.000 2.353 323 H HA -0.125 4.439 4.556 0.013 0.000 0.300 323 H C 2.359 177.367 175.328 -0.534 0.000 1.090 323 H CA 1.875 57.678 56.048 -0.409 0.000 1.327 323 H CB -0.133 29.499 29.762 -0.217 0.000 1.383 323 H HN 0.540 nan 8.280 nan 0.000 0.508 324 E N -0.296 119.818 120.200 -0.144 0.000 2.110 324 E HA -0.133 4.225 4.350 0.013 0.000 0.193 324 E C 2.149 178.613 176.600 -0.227 0.000 0.988 324 E CA 1.134 57.437 56.400 -0.162 0.000 0.804 324 E CB -0.062 29.584 29.700 -0.089 0.000 0.745 324 E HN 0.427 nan 8.360 nan 0.000 0.458 325 I N 0.652 121.095 120.570 -0.211 0.000 2.233 325 I HA -0.242 3.936 4.170 0.013 0.000 0.243 325 I C 2.287 178.253 176.117 -0.251 0.000 1.093 325 I CA 0.875 62.055 61.300 -0.199 0.000 1.380 325 I CB -0.106 37.813 38.000 -0.136 0.000 1.067 325 I HN 0.067 nan 8.210 nan 0.000 0.413 326 I N -0.193 120.168 120.570 -0.349 0.000 2.163 326 I HA -0.341 3.837 4.170 0.013 0.000 0.243 326 I C 2.332 178.250 176.117 -0.332 0.000 1.085 326 I CA 1.663 62.728 61.300 -0.391 0.000 1.347 326 I CB -0.350 37.329 38.000 -0.535 0.000 1.044 326 I HN 0.179 nan 8.210 nan 0.000 0.408 327 Y N 0.390 120.539 120.300 -0.250 0.000 2.314 327 Y HA -0.159 4.399 4.550 0.013 0.000 0.293 327 Y C 2.816 178.603 175.900 -0.187 0.000 1.129 327 Y CA 0.938 58.875 58.100 -0.271 0.000 1.201 327 Y CB -1.726 36.486 38.460 -0.413 0.000 0.999 327 Y HN 0.130 nan 8.280 nan 0.000 0.541 328 T N 0.131 114.639 114.554 -0.077 0.000 2.684 328 T HA -0.229 4.129 4.350 0.013 0.000 0.267 328 T C 1.943 176.670 174.700 0.045 0.000 1.036 328 T CA 1.882 63.968 62.100 -0.023 0.000 1.148 328 T CB -0.337 68.548 68.868 0.029 0.000 0.863 328 T HN 0.296 nan 8.240 nan 0.000 0.436 329 M N -0.003 119.577 119.600 -0.034 0.000 2.447 329 M HA 0.149 4.637 4.480 0.013 0.000 0.264 329 M C 2.097 178.386 176.300 -0.019 0.000 1.095 329 M CA 0.516 55.784 55.300 -0.053 0.000 1.125 329 M CB -0.245 32.216 32.600 -0.231 0.000 1.389 329 M HN 0.133 nan 8.290 nan 0.000 0.459 330 L N 0.965 122.180 121.223 -0.013 0.000 2.141 330 L HA -0.033 4.315 4.340 0.013 0.000 0.209 330 L C 2.542 179.428 176.870 0.027 0.000 1.094 330 L CA 1.724 56.561 54.840 -0.005 0.000 0.763 330 L CB -0.689 41.368 42.059 -0.003 0.000 0.908 330 L HN 0.212 nan 8.230 nan 0.000 0.437 331 A N -1.544 121.331 122.820 0.091 0.000 1.978 331 A HA -0.206 4.122 4.320 0.013 0.000 0.220 331 A C 2.367 180.032 177.584 0.134 0.000 1.170 331 A CA 1.884 53.996 52.037 0.125 0.000 0.636 331 A CB -0.854 18.267 19.000 0.202 0.000 0.810 331 A HN 0.516 nan 8.150 nan 0.000 0.448 332 S N -0.304 115.478 115.700 0.136 0.000 2.419 332 S HA -0.043 4.435 4.470 0.013 0.000 0.235 332 S C 1.410 176.074 174.600 0.107 0.000 1.019 332 S CA 1.189 59.464 58.200 0.124 0.000 0.982 332 S CB -0.283 62.986 63.200 0.116 0.000 0.789 332 S HN 0.549 nan 8.310 nan 0.000 0.490 333 L N -0.009 121.268 121.223 0.090 0.000 2.607 333 L HA 0.302 4.650 4.340 0.013 0.000 0.228 333 L C 0.269 177.227 176.870 0.146 0.000 1.123 333 L CA 0.183 55.086 54.840 0.104 0.000 0.890 333 L CB -0.169 41.932 42.059 0.070 0.000 1.103 333 L HN 0.266 nan 8.230 nan 0.000 0.468 334 M N 0.563 120.245 119.600 0.137 0.000 2.472 334 M HA 0.279 4.767 4.480 0.013 0.000 0.331 334 M C -0.454 175.992 176.300 0.243 0.000 1.170 334 M CA -0.536 54.880 55.300 0.193 0.000 1.009 334 M CB 1.942 34.590 32.600 0.081 0.000 1.672 334 M HN 0.036 nan 8.290 nan 0.000 0.453 335 N N 1.292 120.195 118.700 0.338 0.000 2.890 335 N HA 0.344 5.092 4.740 0.013 0.000 0.317 335 N C -0.094 175.583 175.510 0.278 0.000 1.355 335 N CA -1.008 52.197 53.050 0.259 0.000 0.803 335 N CB 0.344 38.953 38.487 0.204 0.000 1.465 335 N HN 0.600 nan 8.380 nan 0.000 0.591 336 K N -1.740 118.762 120.400 0.170 0.000 2.519 336 K HA -0.032 4.296 4.320 0.013 0.000 0.196 336 K C -0.560 176.046 176.600 0.010 0.000 1.041 336 K CA 1.274 57.624 56.287 0.105 0.000 0.954 336 K CB -0.139 32.393 32.500 0.053 0.000 0.774 336 K HN 0.396 nan 8.250 nan 0.000 0.480 337 D N 0.218 120.671 120.400 0.089 0.000 2.469 337 D HA 0.194 4.842 4.640 0.013 0.000 0.213 337 D C 0.526 176.852 176.300 0.043 0.000 1.135 337 D CA 0.517 54.548 54.000 0.051 0.000 0.834 337 D CB 1.422 42.311 40.800 0.147 0.000 1.009 337 D HN 0.424 nan 8.370 nan 0.000 0.507 338 G N -0.349 108.513 108.800 0.104 0.000 2.327 338 G HA2 0.340 4.308 3.960 0.013 0.000 0.291 338 G HA3 0.340 4.308 3.960 0.013 0.000 0.291 338 G C -2.124 172.807 174.900 0.052 0.000 1.290 338 G CA -0.360 44.599 45.100 -0.235 0.000 0.857 338 G HN 0.048 nan 8.290 nan 0.000 0.520 339 V N 0.333 120.038 119.914 -0.348 0.000 2.733 339 V HA 0.656 4.785 4.120 0.013 0.000 0.306 339 V C -0.398 175.684 176.094 -0.020 0.000 1.084 339 V CA -0.846 61.443 62.300 -0.018 0.000 0.905 339 V CB 1.442 33.240 31.823 -0.042 0.000 1.010 339 V HN 0.823 nan 8.190 nan 0.000 0.424 340 L N 7.411 128.761 121.223 0.212 0.000 2.455 340 L HA 0.442 4.790 4.340 0.013 0.000 0.272 340 L C 0.196 177.149 176.870 0.138 0.000 1.174 340 L CA 0.323 55.312 54.840 0.248 0.000 0.869 340 L CB 0.579 42.785 42.059 0.244 0.000 1.130 340 L HN 0.698 nan 8.230 nan 0.000 0.474 341 I N -1.252 119.404 120.570 0.144 0.000 3.108 341 I HA 0.543 4.721 4.170 0.013 0.000 0.312 341 I C 0.141 176.326 176.117 0.112 0.000 1.095 341 I CA -0.965 60.401 61.300 0.111 0.000 1.000 341 I CB 2.033 40.095 38.000 0.103 0.000 1.229 341 I HN 0.537 nan 8.210 nan 0.000 0.454 342 S N 2.158 117.914 115.700 0.094 0.000 3.310 342 S HA -0.178 4.300 4.470 0.013 0.000 0.381 342 S C 0.363 175.014 174.600 0.085 0.000 0.908 342 S CA 1.319 59.569 58.200 0.084 0.000 1.333 342 S CB -1.562 61.680 63.200 0.069 0.000 0.931 342 S HN 0.962 nan 8.310 nan 0.000 0.570 343 E N -1.045 119.205 120.200 0.083 0.000 2.539 343 E HA -0.274 4.084 4.350 0.013 0.000 0.253 343 E C 1.021 177.671 176.600 0.083 0.000 1.145 343 E CA 0.876 57.321 56.400 0.075 0.000 0.738 343 E CB -1.842 27.898 29.700 0.067 0.000 1.308 343 E HN 1.687 nan 8.360 nan 0.000 0.409 344 G N -0.531 108.329 108.800 0.100 0.000 2.159 344 G HA2 -0.390 3.578 3.960 0.013 0.000 0.256 344 G HA3 -0.390 3.578 3.960 0.013 0.000 0.256 344 G C 0.757 175.732 174.900 0.125 0.000 0.977 344 G CA 0.585 45.755 45.100 0.117 0.000 0.652 344 G HN 0.351 nan 8.290 nan 0.000 0.531 345 Q N -0.067 119.805 119.800 0.121 0.000 2.137 345 Q HA 0.158 4.506 4.340 0.013 0.000 0.198 345 Q C 1.648 177.755 176.000 0.179 0.000 0.960 345 Q CA 1.286 57.165 55.803 0.127 0.000 0.847 345 Q CB 0.130 28.927 28.738 0.099 0.000 0.915 345 Q HN 0.706 nan 8.270 nan 0.000 0.448 346 G N 0.152 109.071 108.800 0.198 0.000 2.509 346 G HA2 0.486 4.454 3.960 0.013 0.000 0.328 346 G HA3 0.486 4.454 3.960 0.013 0.000 0.328 346 G C -1.671 173.429 174.900 0.333 0.000 1.194 346 G CA -0.492 44.771 45.100 0.273 0.000 0.967 346 G HN 0.112 nan 8.290 nan 0.000 0.488 347 F N 1.001 121.056 119.950 0.174 0.000 2.579 347 F HA 0.628 5.162 4.527 0.011 0.000 0.325 347 F C -0.357 175.548 175.800 0.175 0.000 1.162 347 F CA -1.102 56.987 58.000 0.148 0.000 0.946 347 F CB 1.985 41.050 39.000 0.108 0.000 1.211 347 F HN 0.422 nan 8.300 nan 0.000 0.447 348 M N 6.085 125.519 119.600 -0.276 0.000 2.300 348 M HA 0.389 4.877 4.480 0.013 0.000 0.348 348 M C -0.411 175.651 176.300 -0.398 0.000 1.151 348 M CA -0.524 54.697 55.300 -0.133 0.000 1.046 348 M CB 1.601 34.247 32.600 0.076 0.000 1.647 348 M HN 0.773 nan 8.290 nan 0.000 0.451 349 T N 1.040 115.531 114.554 -0.105 0.000 2.897 349 T HA 0.261 4.619 4.350 0.013 0.000 0.294 349 T C 0.923 175.544 174.700 -0.133 0.000 1.004 349 T CA -0.611 61.421 62.100 -0.114 0.000 1.106 349 T CB 1.262 70.198 68.868 0.114 0.000 0.949 349 T HN 0.953 nan 8.240 nan 0.000 0.520 350 R N 1.191 121.462 120.500 -0.382 0.000 2.103 350 R HA -0.208 4.140 4.340 0.013 0.000 0.242 350 R C 2.135 178.249 176.300 -0.309 0.000 1.142 350 R CA 2.130 57.810 56.100 -0.700 0.000 0.960 350 R CB -0.350 29.264 30.300 -1.143 0.000 0.858 350 R HN 0.856 nan 8.270 nan 0.000 0.439 351 E N -0.221 119.888 120.200 -0.151 0.000 2.072 351 E HA -0.195 4.163 4.350 0.013 0.000 0.191 351 E C 1.576 178.207 176.600 0.051 0.000 0.985 351 E CA 1.337 57.714 56.400 -0.040 0.000 0.801 351 E CB -0.404 29.304 29.700 0.015 0.000 0.750 351 E HN 0.397 nan 8.360 nan 0.000 0.452 352 F N 0.783 120.709 119.950 -0.040 0.000 2.069 352 F HA -0.145 4.389 4.527 0.012 0.000 0.298 352 F C 1.755 177.548 175.800 -0.011 0.000 1.113 352 F CA 1.525 59.520 58.000 -0.009 0.000 1.214 352 F CB -0.598 38.404 39.000 0.005 0.000 0.978 352 F HN 0.061 nan 8.300 nan 0.000 0.474 353 L N 0.332 121.376 121.223 -0.298 0.000 2.079 353 L HA -0.250 4.098 4.340 0.013 0.000 0.210 353 L C 2.502 179.225 176.870 -0.246 0.000 1.081 353 L CA 2.050 56.670 54.840 -0.366 0.000 0.752 353 L CB -0.707 41.230 42.059 -0.202 0.000 0.896 353 L HN 0.169 nan 8.230 nan 0.000 0.433 354 K N -0.097 120.208 120.400 -0.158 0.000 2.296 354 K HA -0.102 4.226 4.320 0.013 0.000 0.200 354 K C 2.144 178.714 176.600 -0.051 0.000 1.048 354 K CA 1.090 57.322 56.287 -0.090 0.000 0.966 354 K CB 0.049 32.500 32.500 -0.081 0.000 0.754 354 K HN 0.272 nan 8.250 nan 0.000 0.466 355 S N 0.287 115.953 115.700 -0.056 0.000 2.522 355 S HA 0.037 4.515 4.470 0.013 0.000 0.227 355 S C 0.724 175.321 174.600 -0.005 0.000 0.986 355 S CA -0.238 57.962 58.200 -0.000 0.000 0.929 355 S CB -0.448 62.798 63.200 0.077 0.000 0.769 355 S HN 0.197 nan 8.310 nan 0.000 0.529 356 L N 2.400 123.588 121.223 -0.057 0.000 2.464 356 L HA 0.322 4.670 4.340 0.013 0.000 0.264 356 L C 0.996 177.921 176.870 0.091 0.000 1.199 356 L CA -0.875 53.963 54.840 -0.004 0.000 0.818 356 L CB 0.367 42.417 42.059 -0.014 0.000 1.102 356 L HN 0.365 nan 8.230 nan 0.000 0.473 357 R N 1.868 122.446 120.500 0.131 0.000 2.697 357 R HA -0.084 4.264 4.340 0.013 0.000 0.265 357 R C 0.987 177.374 176.300 0.146 0.000 1.009 357 R CA 0.065 56.248 56.100 0.139 0.000 1.099 357 R CB 0.390 30.779 30.300 0.148 0.000 0.965 357 R HN 0.624 nan 8.270 nan 0.000 0.428 358 K N 2.946 123.384 120.400 0.063 0.000 2.097 358 K HA -0.181 4.147 4.320 0.013 0.000 0.214 358 K C -0.846 175.734 176.600 -0.033 0.000 1.052 358 K CA 2.185 58.482 56.287 0.016 0.000 0.932 358 K CB -0.813 31.682 32.500 -0.010 0.000 0.716 358 K HN 0.645 nan 8.250 nan 0.000 0.455 359 P HA -0.151 nan 4.420 nan 0.000 0.216 359 P C 0.990 178.161 177.300 -0.214 0.000 1.153 359 P CA 1.515 64.415 63.100 -0.335 0.000 0.848 359 P CB -0.093 31.171 31.700 -0.727 0.000 0.787 360 F N -0.122 119.873 119.950 0.074 0.000 2.569 360 F HA 0.230 4.766 4.527 0.015 0.000 0.295 360 F C 2.613 178.603 175.800 0.317 0.000 1.115 360 F CA 0.890 59.051 58.000 0.268 0.000 1.450 360 F CB -1.566 37.540 39.000 0.177 0.000 1.107 360 F HN -0.071 nan 8.300 nan 0.000 0.563 361 G N 0.559 109.525 108.800 0.276 0.000 2.462 361 G HA2 -0.288 3.681 3.960 0.013 0.000 0.220 361 G HA3 -0.288 3.681 3.960 0.013 0.000 0.220 361 G C 0.909 175.849 174.900 0.066 0.000 1.121 361 G CA 1.395 46.563 45.100 0.113 0.000 0.758 361 G HN 0.504 nan 8.290 nan 0.000 0.559 362 D N -0.510 119.962 120.400 0.119 0.000 2.349 362 D HA 0.061 4.709 4.640 0.013 0.000 0.214 362 D C 1.784 178.162 176.300 0.131 0.000 1.063 362 D CA -0.243 53.807 54.000 0.083 0.000 0.847 362 D CB -0.388 40.448 40.800 0.061 0.000 0.933 362 D HN 0.443 nan 8.370 nan 0.000 0.513 363 F N -0.148 119.873 119.950 0.119 0.000 2.163 363 F HA 0.141 4.674 4.527 0.012 0.000 0.297 363 F C 1.853 177.728 175.800 0.126 0.000 1.094 363 F CA 0.614 58.708 58.000 0.156 0.000 1.290 363 F CB -0.342 38.828 39.000 0.284 0.000 1.017 363 F HN -0.139 nan 8.300 nan 0.000 0.483 364 M N 0.472 119.769 119.600 -0.505 0.000 2.476 364 M HA 0.028 4.516 4.480 0.013 0.000 0.262 364 M C 1.958 178.231 176.300 -0.045 0.000 1.111 364 M CA 0.809 55.894 55.300 -0.358 0.000 1.127 364 M CB -0.711 31.595 32.600 -0.491 0.000 1.376 364 M HN 0.265 nan 8.290 nan 0.000 0.465 365 E N 1.209 121.427 120.200 0.029 0.000 2.085 365 E HA -0.127 4.231 4.350 0.013 0.000 0.194 365 E C -1.036 175.633 176.600 0.115 0.000 0.994 365 E CA 1.704 58.187 56.400 0.138 0.000 0.801 365 E CB -1.247 28.481 29.700 0.047 0.000 0.743 365 E HN 0.221 nan 8.360 nan 0.000 0.453 366 P HA -0.055 nan 4.420 nan 0.000 0.226 366 P C 0.633 177.938 177.300 0.008 0.000 1.153 366 P CA 1.193 64.311 63.100 0.031 0.000 0.777 366 P CB 0.164 31.863 31.700 -0.001 0.000 0.794 367 K N -1.025 119.326 120.400 -0.081 0.000 2.031 367 K HA 0.002 4.330 4.320 0.013 0.000 0.205 367 K C 1.663 178.234 176.600 -0.048 0.000 1.049 367 K CA 1.312 57.502 56.287 -0.163 0.000 0.939 367 K CB -1.310 30.972 32.500 -0.363 0.000 0.717 367 K HN 0.061 nan 8.250 nan 0.000 0.438 368 F N 1.760 121.707 119.950 -0.004 0.000 2.161 368 F HA -0.172 4.363 4.527 0.013 0.000 0.300 368 F C 2.006 177.825 175.800 0.033 0.000 1.089 368 F CA 1.421 59.429 58.000 0.012 0.000 1.282 368 F CB -0.281 38.707 39.000 -0.020 0.000 1.010 368 F HN 0.163 nan 8.300 nan 0.000 0.485 369 E N -0.675 119.659 120.200 0.223 0.000 2.047 369 E HA -0.237 4.121 4.350 0.013 0.000 0.191 369 E C 2.078 178.759 176.600 0.134 0.000 0.987 369 E CA 1.368 57.856 56.400 0.147 0.000 0.799 369 E CB -0.465 29.306 29.700 0.118 0.000 0.752 369 E HN 0.428 nan 8.360 nan 0.000 0.449 370 F N 1.542 121.507 119.950 0.025 0.000 2.126 370 F HA -0.196 4.338 4.527 0.012 0.000 0.299 370 F C 2.112 177.956 175.800 0.074 0.000 1.096 370 F CA 1.521 59.534 58.000 0.022 0.000 1.255 370 F CB -0.255 38.715 39.000 -0.049 0.000 0.997 370 F HN -0.059 nan 8.300 nan 0.000 0.479 371 A N -0.014 122.762 122.820 -0.074 0.000 1.898 371 A HA -0.064 4.264 4.320 0.013 0.000 0.216 371 A C 2.293 179.839 177.584 -0.064 0.000 1.181 371 A CA 1.682 53.657 52.037 -0.104 0.000 0.620 371 A CB -1.357 17.674 19.000 0.052 0.000 0.819 371 A HN 0.280 nan 8.150 nan 0.000 0.442 372 V N 0.447 120.366 119.914 0.008 0.000 2.287 372 V HA -0.305 3.823 4.120 0.013 0.000 0.248 372 V C 2.502 178.569 176.094 -0.045 0.000 1.053 372 V CA 2.436 64.746 62.300 0.015 0.000 1.027 372 V CB -0.657 31.197 31.823 0.050 0.000 0.646 372 V HN 0.524 nan 8.190 nan 0.000 0.447 373 K N -1.154 119.197 120.400 -0.082 0.000 2.062 373 K HA -0.118 4.210 4.320 0.013 0.000 0.205 373 K C 2.139 178.656 176.600 -0.139 0.000 1.051 373 K CA 1.504 57.736 56.287 -0.092 0.000 0.941 373 K CB -0.330 32.131 32.500 -0.066 0.000 0.719 373 K HN 0.405 nan 8.250 nan 0.000 0.440 374 F N 3.020 122.684 119.950 -0.478 0.000 2.134 374 F HA -0.189 4.345 4.527 0.013 0.000 0.299 374 F C 1.824 177.454 175.800 -0.283 0.000 1.097 374 F CA 1.425 59.132 58.000 -0.489 0.000 1.264 374 F CB -0.204 38.261 39.000 -0.892 0.000 1.001 374 F HN 0.038 nan 8.300 nan 0.000 0.479 375 N N 0.565 119.212 118.700 -0.089 0.000 2.289 375 N HA -0.130 4.618 4.740 0.013 0.000 0.184 375 N C 1.862 177.277 175.510 -0.158 0.000 1.016 375 N CA 1.186 54.172 53.050 -0.107 0.000 0.872 375 N CB -0.702 37.784 38.487 -0.001 0.000 0.973 375 N HN 0.379 nan 8.380 nan 0.000 0.433 376 A N 0.728 123.459 122.820 -0.148 0.000 2.121 376 A HA -0.006 4.322 4.320 0.013 0.000 0.218 376 A C 2.114 179.578 177.584 -0.200 0.000 1.154 376 A CA 0.516 52.470 52.037 -0.138 0.000 0.679 376 A CB -0.562 18.378 19.000 -0.099 0.000 0.795 376 A HN 0.242 nan 8.150 nan 0.000 0.458 377 L N -0.992 120.044 121.223 -0.312 0.000 2.353 377 L HA -0.138 4.210 4.340 0.013 0.000 0.220 377 L C 0.379 177.024 176.870 -0.375 0.000 1.133 377 L CA 1.013 55.624 54.840 -0.382 0.000 0.798 377 L CB -0.811 40.918 42.059 -0.550 0.000 0.922 377 L HN 0.525 nan 8.230 nan 0.000 0.445 378 E N -0.017 120.008 120.200 -0.292 0.000 2.389 378 E HA -0.209 4.149 4.350 0.013 0.000 0.243 378 E C -0.249 176.238 176.600 -0.189 0.000 1.154 378 E CA -0.009 56.280 56.400 -0.185 0.000 0.723 378 E CB -1.962 27.672 29.700 -0.111 0.000 1.261 378 E HN 0.431 nan 8.360 nan 0.000 0.390 379 L N 1.162 122.224 121.223 -0.269 0.000 2.467 379 L HA 0.169 4.517 4.340 0.013 0.000 0.270 379 L C 1.060 177.931 176.870 0.002 0.000 1.205 379 L CA 0.162 54.916 54.840 -0.143 0.000 0.828 379 L CB 0.145 42.068 42.059 -0.226 0.000 1.101 379 L HN 0.197 nan 8.230 nan 0.000 0.479 380 D N -1.116 119.324 120.400 0.067 0.000 2.525 380 D HA 0.141 4.789 4.640 0.013 0.000 0.249 380 D C 0.218 176.539 176.300 0.035 0.000 1.072 380 D CA -0.678 53.353 54.000 0.051 0.000 1.067 380 D CB 0.651 41.467 40.800 0.027 0.000 1.282 380 D HN 0.359 nan 8.370 nan 0.000 0.587 381 D N -0.583 119.854 120.400 0.061 0.000 2.149 381 D HA -0.173 4.475 4.640 0.013 0.000 0.198 381 D C 1.807 178.042 176.300 -0.110 0.000 0.990 381 D CA 1.948 55.958 54.000 0.017 0.000 0.839 381 D CB -0.061 40.911 40.800 0.286 0.000 0.948 381 D HN 0.479 nan 8.370 nan 0.000 0.460 382 S N 0.674 116.340 115.700 -0.055 0.000 2.428 382 S HA -0.112 4.366 4.470 0.013 0.000 0.230 382 S C 1.440 176.010 174.600 -0.050 0.000 1.014 382 S CA 0.731 58.862 58.200 -0.114 0.000 0.957 382 S CB 0.098 63.017 63.200 -0.468 0.000 0.784 382 S HN 0.053 nan 8.310 nan 0.000 0.499 383 D N 2.021 122.408 120.400 -0.020 0.000 2.103 383 D HA 0.024 4.672 4.640 0.013 0.000 0.199 383 D C 2.056 178.406 176.300 0.082 0.000 0.978 383 D CA 0.997 55.028 54.000 0.052 0.000 0.829 383 D CB -0.408 40.442 40.800 0.084 0.000 0.981 383 D HN 0.389 nan 8.370 nan 0.000 0.464 384 L N 1.095 122.334 121.223 0.027 0.000 2.083 384 L HA -0.128 4.220 4.340 0.013 0.000 0.209 384 L C 2.648 179.516 176.870 -0.004 0.000 1.083 384 L CA 0.892 55.792 54.840 0.101 0.000 0.752 384 L CB -0.429 41.688 42.059 0.097 0.000 0.899 384 L HN -0.035 nan 8.230 nan 0.000 0.433 385 A N 0.608 123.234 122.820 -0.324 0.000 1.917 385 A HA -0.218 4.110 4.320 0.013 0.000 0.219 385 A C 2.178 179.878 177.584 0.194 0.000 1.182 385 A CA 1.888 53.809 52.037 -0.192 0.000 0.633 385 A CB -0.698 18.201 19.000 -0.169 0.000 0.819 385 A HN 0.419 nan 8.150 nan 0.000 0.448 386 I N -2.254 118.428 120.570 0.185 0.000 2.353 386 I HA -0.126 4.052 4.170 0.013 0.000 0.248 386 I C 2.316 178.605 176.117 0.287 0.000 1.119 386 I CA 1.077 62.518 61.300 0.236 0.000 1.417 386 I CB -0.366 37.753 38.000 0.198 0.000 1.078 386 I HN 0.386 nan 8.210 nan 0.000 0.421 387 F N 1.996 122.038 119.950 0.152 0.000 2.146 387 F HA -0.192 4.343 4.527 0.013 0.000 0.298 387 F C 2.290 178.189 175.800 0.166 0.000 1.096 387 F CA 1.433 59.535 58.000 0.169 0.000 1.275 387 F CB -0.211 38.900 39.000 0.185 0.000 1.008 387 F HN -0.124 nan 8.300 nan 0.000 0.480 388 I N 0.992 121.592 120.570 0.049 0.000 2.163 388 I HA -0.275 3.903 4.170 0.013 0.000 0.243 388 I C 2.751 178.909 176.117 0.068 0.000 1.085 388 I CA 1.495 62.780 61.300 -0.026 0.000 1.347 388 I CB -2.051 36.016 38.000 0.111 0.000 1.044 388 I HN 0.240 nan 8.210 nan 0.000 0.408 389 A N 0.167 123.115 122.820 0.213 0.000 1.902 389 A HA -0.138 4.190 4.320 0.013 0.000 0.217 389 A C 2.541 180.169 177.584 0.074 0.000 1.181 389 A CA 1.705 53.834 52.037 0.152 0.000 0.623 389 A CB -0.970 18.130 19.000 0.167 0.000 0.818 389 A HN 0.242 nan 8.150 nan 0.000 0.443 390 V N 0.299 120.260 119.914 0.079 0.000 2.287 390 V HA -0.321 3.807 4.120 0.013 0.000 0.248 390 V C 2.420 178.507 176.094 -0.011 0.000 1.053 390 V CA 2.182 64.522 62.300 0.066 0.000 1.027 390 V CB -0.754 31.151 31.823 0.138 0.000 0.646 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.394 120.091 120.570 -0.142 0.000 2.118 391 I HA -0.320 3.858 4.170 0.013 0.000 0.241 391 I C 2.301 178.394 176.117 -0.040 0.000 1.070 391 I CA 2.055 63.262 61.300 -0.154 0.000 1.327 391 I CB -0.375 37.446 38.000 -0.299 0.000 1.034 391 I HN 0.237 nan 8.210 nan 0.000 0.405 392 I N 0.082 120.640 120.570 -0.019 0.000 2.208 392 I HA -0.257 3.921 4.170 0.013 0.000 0.245 392 I C 1.139 177.311 176.117 0.091 0.000 1.097 392 I CA 0.952 62.264 61.300 0.020 0.000 1.363 392 I CB -0.166 37.800 38.000 -0.056 0.000 1.051 392 I HN 0.178 nan 8.210 nan 0.000 0.413 393 L N 1.640 122.916 121.223 0.088 0.000 2.934 393 L HA 0.182 4.530 4.340 0.013 0.000 0.233 393 L C 0.071 176.996 176.870 0.091 0.000 1.358 393 L CA 0.523 55.437 54.840 0.124 0.000 1.233 393 L CB -0.884 41.250 42.059 0.126 0.000 1.594 393 L HN 0.046 nan 8.230 nan 0.000 0.439 394 S N 0.088 115.836 115.700 0.080 0.000 2.410 394 S HA 0.325 4.803 4.470 0.013 0.000 0.304 394 S C 1.371 176.001 174.600 0.051 0.000 1.095 394 S CA -0.412 57.822 58.200 0.057 0.000 1.089 394 S CB 1.537 64.764 63.200 0.044 0.000 0.968 394 S HN 0.604 nan 8.310 nan 0.000 0.480 395 G N 1.752 110.577 108.800 0.042 0.000 2.776 395 G HA2 -0.082 3.886 3.960 0.013 0.000 0.209 395 G HA3 -0.082 3.886 3.960 0.013 0.000 0.209 395 G C 0.670 175.578 174.900 0.012 0.000 1.145 395 G CA 0.039 45.158 45.100 0.031 0.000 0.791 395 G HN 0.759 nan 8.290 nan 0.000 0.530 396 D N -0.401 120.002 120.400 0.005 0.000 2.368 396 D HA 0.063 4.711 4.640 0.013 0.000 0.218 396 D C 0.667 176.934 176.300 -0.055 0.000 1.112 396 D CA -0.497 53.492 54.000 -0.018 0.000 0.834 396 D CB 0.151 40.942 40.800 -0.014 0.000 0.953 396 D HN -0.113 nan 8.370 nan 0.000 0.505 397 R N 1.583 122.046 120.500 -0.061 0.000 2.543 397 R HA 0.308 4.656 4.340 0.013 0.000 0.277 397 R C -2.300 173.876 176.300 -0.206 0.000 1.074 397 R CA -2.148 53.849 56.100 -0.171 0.000 1.076 397 R CB -0.696 29.567 30.300 -0.061 0.000 0.993 397 R HN 0.100 nan 8.270 nan 0.000 0.459 398 P HA 0.033 nan 4.420 nan 0.000 0.265 398 P C 0.591 177.846 177.300 -0.075 0.000 1.193 398 P CA 0.760 63.740 63.100 -0.201 0.000 0.765 398 P CB 0.496 32.051 31.700 -0.243 0.000 0.823 399 G N 1.799 110.590 108.800 -0.016 0.000 2.162 399 G HA2 -0.261 3.707 3.960 0.013 0.000 0.260 399 G HA3 -0.261 3.707 3.960 0.013 0.000 0.260 399 G C 0.027 174.944 174.900 0.028 0.000 0.976 399 G CA -0.353 44.762 45.100 0.025 0.000 0.655 399 G HN 0.451 nan 8.290 nan 0.000 0.533 400 L N -0.041 121.191 121.223 0.014 0.000 2.456 400 L HA 0.312 4.660 4.340 0.013 0.000 0.272 400 L C 2.052 178.927 176.870 0.007 0.000 1.189 400 L CA -0.414 54.436 54.840 0.016 0.000 0.846 400 L CB 0.651 42.718 42.059 0.013 0.000 1.111 400 L HN 0.108 nan 8.230 nan 0.000 0.475 401 L N 1.776 123.001 121.223 0.003 0.000 2.145 401 L HA 0.068 4.417 4.340 0.013 0.000 0.201 401 L C 0.395 177.263 176.870 -0.004 0.000 1.075 401 L CA 0.718 55.557 54.840 -0.001 0.000 0.773 401 L CB 0.005 42.061 42.059 -0.006 0.000 0.936 401 L HN 0.633 nan 8.230 nan 0.000 0.451 402 N N -0.346 118.350 118.700 -0.007 0.000 2.800 402 N HA 0.167 4.915 4.740 0.013 0.000 0.240 402 N C 0.650 176.159 175.510 -0.002 0.000 1.096 402 N CA -0.066 52.980 53.050 -0.007 0.000 0.877 402 N CB 1.914 40.392 38.487 -0.015 0.000 1.138 402 N HN -0.170 nan 8.380 nan 0.000 0.509 403 V N 1.477 121.392 119.914 0.003 0.000 2.379 403 V HA -0.211 3.917 4.120 0.013 0.000 0.245 403 V C 2.381 178.483 176.094 0.013 0.000 1.044 403 V CA 1.530 63.835 62.300 0.009 0.000 1.036 403 V CB -0.148 31.679 31.823 0.007 0.000 0.664 403 V HN 0.440 nan 8.190 nan 0.000 0.453 404 K N 1.161 121.567 120.400 0.010 0.000 2.020 404 K HA -0.156 4.172 4.320 0.013 0.000 0.212 404 K C -0.198 176.412 176.600 0.016 0.000 1.050 404 K CA 2.235 58.530 56.287 0.013 0.000 0.929 404 K CB -1.628 30.877 32.500 0.009 0.000 0.714 404 K HN 0.396 nan 8.250 nan 0.000 0.443 405 P HA -0.121 nan 4.420 nan 0.000 0.218 405 P C 1.345 178.659 177.300 0.024 0.000 1.149 405 P CA 1.385 64.492 63.100 0.012 0.000 0.817 405 P CB -0.031 31.668 31.700 -0.002 0.000 0.785 406 I N 0.204 120.790 120.570 0.027 0.000 2.202 406 I HA -0.210 3.968 4.170 0.013 0.000 0.242 406 I C 2.461 178.612 176.117 0.056 0.000 1.091 406 I CA 1.497 62.825 61.300 0.048 0.000 1.368 406 I CB -0.736 37.294 38.000 0.050 0.000 1.058 406 I HN -0.062 nan 8.210 nan 0.000 0.410 407 E N 0.546 120.773 120.200 0.045 0.000 2.118 407 E HA -0.251 4.107 4.350 0.013 0.000 0.195 407 E C 1.591 178.222 176.600 0.051 0.000 0.992 407 E CA 1.325 57.754 56.400 0.048 0.000 0.804 407 E CB -0.126 29.597 29.700 0.038 0.000 0.741 407 E HN 0.458 nan 8.360 nan 0.000 0.458 408 D N 0.414 120.840 120.400 0.043 0.000 2.149 408 D HA -0.072 4.576 4.640 0.013 0.000 0.201 408 D C 1.923 178.253 176.300 0.050 0.000 0.972 408 D CA 0.734 54.759 54.000 0.041 0.000 0.835 408 D CB -0.007 40.811 40.800 0.031 0.000 0.966 408 D HN 0.181 nan 8.370 nan 0.000 0.476 409 I N 0.443 121.047 120.570 0.057 0.000 2.286 409 I HA -0.202 3.976 4.170 0.013 0.000 0.245 409 I C 2.517 178.683 176.117 0.082 0.000 1.104 409 I CA 0.754 62.096 61.300 0.069 0.000 1.397 409 I CB -0.173 37.877 38.000 0.084 0.000 1.072 409 I HN -0.037 nan 8.210 nan 0.000 0.417 410 Q N 0.657 120.508 119.800 0.085 0.000 2.124 410 Q HA -0.280 4.068 4.340 0.013 0.000 0.202 410 Q C 1.949 178.011 176.000 0.104 0.000 0.977 410 Q CA 1.758 57.619 55.803 0.097 0.000 0.850 410 Q CB -0.092 28.700 28.738 0.090 0.000 0.901 410 Q HN 0.463 nan 8.270 nan 0.000 0.429 411 D N 0.142 120.596 120.400 0.089 0.000 2.123 411 D HA -0.191 4.457 4.640 0.013 0.000 0.196 411 D C 1.342 177.694 176.300 0.085 0.000 0.992 411 D CA 1.067 55.121 54.000 0.090 0.000 0.833 411 D CB -0.081 40.761 40.800 0.069 0.000 0.954 411 D HN 0.293 nan 8.370 nan 0.000 0.455 412 N N 0.283 119.026 118.700 0.072 0.000 2.188 412 N HA -0.092 4.656 4.740 0.013 0.000 0.184 412 N C 2.264 177.820 175.510 0.077 0.000 1.018 412 N CA 0.474 53.562 53.050 0.062 0.000 0.858 412 N CB -0.166 38.352 38.487 0.053 0.000 0.989 412 N HN 0.330 nan 8.380 nan 0.000 0.426 413 L N 0.913 122.195 121.223 0.099 0.000 2.093 413 L HA -0.092 4.256 4.340 0.013 0.000 0.208 413 L C 2.336 179.298 176.870 0.152 0.000 1.085 413 L CA 0.675 55.589 54.840 0.122 0.000 0.755 413 L CB -0.392 41.746 42.059 0.131 0.000 0.904 413 L HN 0.089 nan 8.230 nan 0.000 0.435 414 L N -0.912 120.417 121.223 0.176 0.000 2.046 414 L HA -0.225 4.123 4.340 0.013 0.000 0.208 414 L C 2.789 179.727 176.870 0.114 0.000 1.077 414 L CA 1.258 56.261 54.840 0.271 0.000 0.747 414 L CB -0.485 41.766 42.059 0.320 0.000 0.896 414 L HN 0.317 nan 8.230 nan 0.000 0.432 415 Q N -0.405 119.426 119.800 0.052 0.000 2.061 415 Q HA -0.258 4.090 4.340 0.013 0.000 0.204 415 Q C 2.406 178.368 176.000 -0.065 0.000 0.984 415 Q CA 1.889 57.669 55.803 -0.038 0.000 0.846 415 Q CB -0.284 28.454 28.738 0.000 0.000 0.902 415 Q HN 0.590 nan 8.270 nan 0.000 0.421 416 A N 0.798 123.619 122.820 0.003 0.000 1.902 416 A HA -0.185 4.143 4.320 0.013 0.000 0.217 416 A C 2.034 179.619 177.584 0.001 0.000 1.181 416 A CA 1.210 53.252 52.037 0.009 0.000 0.623 416 A CB -0.635 18.399 19.000 0.057 0.000 0.818 416 A HN 0.350 nan 8.150 nan 0.000 0.443 417 L N 0.225 121.477 121.223 0.049 0.000 2.017 417 L HA -0.175 4.173 4.340 0.013 0.000 0.208 417 L C 2.257 179.083 176.870 -0.073 0.000 1.073 417 L CA 2.738 57.635 54.840 0.096 0.000 0.745 417 L CB -0.815 41.430 42.059 0.310 0.000 0.894 417 L HN 0.618 nan 8.230 nan 0.000 0.432 418 E N -0.773 119.159 120.200 -0.445 0.000 2.049 418 E HA -0.302 4.056 4.350 0.013 0.000 0.198 418 E C 2.234 178.631 176.600 -0.339 0.000 1.007 418 E CA 1.910 57.803 56.400 -0.846 0.000 0.809 418 E CB -0.343 28.597 29.700 -1.267 0.000 0.749 418 E HN 0.444 nan 8.360 nan 0.000 0.450 419 L N 1.253 122.341 121.223 -0.225 0.000 2.046 419 L HA -0.227 4.121 4.340 0.013 0.000 0.208 419 L C 2.527 179.351 176.870 -0.076 0.000 1.077 419 L CA 2.169 56.936 54.840 -0.121 0.000 0.747 419 L CB -0.701 41.308 42.059 -0.085 0.000 0.896 419 L HN 0.193 nan 8.230 nan 0.000 0.432 420 Q N -0.301 119.466 119.800 -0.055 0.000 2.030 420 Q HA -0.214 4.134 4.340 0.013 0.000 0.204 420 Q C 2.068 178.063 176.000 -0.009 0.000 0.986 420 Q CA 2.432 58.218 55.803 -0.027 0.000 0.843 420 Q CB -0.573 28.169 28.738 0.006 0.000 0.904 420 Q HN 0.622 nan 8.270 nan 0.000 0.420 421 L N -0.188 121.054 121.223 0.032 0.000 2.109 421 L HA -0.119 4.229 4.340 0.013 0.000 0.207 421 L C 2.433 179.348 176.870 0.074 0.000 1.086 421 L CA 1.277 56.193 54.840 0.127 0.000 0.760 421 L CB -0.410 41.731 42.059 0.137 0.000 0.910 421 L HN 0.184 nan 8.230 nan 0.000 0.437 422 K N 0.304 120.704 120.400 0.000 0.000 2.032 422 K HA -0.172 4.156 4.320 0.013 0.000 0.209 422 K C 2.073 178.660 176.600 -0.023 0.000 1.048 422 K CA 1.352 57.631 56.287 -0.013 0.000 0.927 422 K CB -0.178 32.294 32.500 -0.047 0.000 0.712 422 K HN 0.241 nan 8.250 nan 0.000 0.441 423 L N 0.353 121.548 121.223 -0.046 0.000 2.127 423 L HA -0.086 4.262 4.340 0.013 0.000 0.203 423 L C 2.176 178.981 176.870 -0.108 0.000 1.080 423 L CA 0.654 55.454 54.840 -0.066 0.000 0.768 423 L CB -0.256 41.763 42.059 -0.068 0.000 0.924 423 L HN 0.164 nan 8.230 nan 0.000 0.444 424 N N -0.879 117.725 118.700 -0.160 0.000 2.354 424 N HA -0.107 4.641 4.740 0.013 0.000 0.179 424 N C 0.507 175.714 175.510 -0.506 0.000 1.021 424 N CA 0.995 53.831 53.050 -0.356 0.000 0.887 424 N CB 0.271 38.480 38.487 -0.462 0.000 0.974 424 N HN 0.279 nan 8.380 nan 0.000 0.437 425 H N -1.023 118.020 119.070 -0.045 0.000 2.616 425 H HA 0.242 4.805 4.556 0.013 0.000 0.229 425 H C -1.796 173.512 175.328 -0.034 0.000 1.418 425 H CA -1.111 54.911 56.048 -0.043 0.000 1.248 425 H CB 1.316 31.048 29.762 -0.050 0.000 1.822 425 H HN 0.287 nan 8.280 nan 0.000 0.522 426 P HA -0.106 nan 4.420 nan 0.000 0.220 426 P C 0.989 178.304 177.300 0.025 0.000 1.148 426 P CA 1.007 64.119 63.100 0.020 0.000 0.803 426 P CB 0.672 32.368 31.700 -0.006 0.000 0.782 427 E N -0.237 119.981 120.200 0.030 0.000 2.479 427 E HA 0.104 4.462 4.350 0.013 0.000 0.193 427 E C 0.177 176.787 176.600 0.016 0.000 1.049 427 E CA 0.220 56.630 56.400 0.018 0.000 0.870 427 E CB -0.134 29.572 29.700 0.011 0.000 0.944 427 E HN 0.160 nan 8.360 nan 0.000 0.492 428 S N 0.786 116.502 115.700 0.026 0.000 2.466 428 S HA 0.194 4.672 4.470 0.013 0.000 0.313 428 S C 0.058 174.660 174.600 0.002 0.000 1.078 428 S CA -0.359 57.837 58.200 -0.005 0.000 1.115 428 S CB 1.077 64.247 63.200 -0.050 0.000 1.006 428 S HN -0.038 nan 8.310 nan 0.000 0.487 429 S N 3.203 118.903 115.700 -0.000 0.000 2.525 429 S HA 0.055 4.533 4.470 0.013 0.000 0.285 429 S C 0.614 175.221 174.600 0.011 0.000 1.283 429 S CA 0.160 58.365 58.200 0.009 0.000 1.072 429 S CB -0.025 63.178 63.200 0.005 0.000 0.867 429 S HN 0.677 nan 8.310 nan 0.000 0.492 430 Q N 1.448 121.269 119.800 0.035 0.000 2.503 430 Q HA -0.195 4.153 4.340 0.013 0.000 0.267 430 Q C 0.483 176.507 176.000 0.041 0.000 1.030 430 Q CA 0.665 56.499 55.803 0.052 0.000 1.041 430 Q CB -2.067 26.690 28.738 0.032 0.000 1.406 430 Q HN 0.787 nan 8.270 nan 0.000 0.524 431 L N -0.736 120.507 121.223 0.033 0.000 2.093 431 L HA -0.062 4.286 4.340 0.013 0.000 0.208 431 L C 1.823 178.722 176.870 0.049 0.000 1.085 431 L CA 2.128 56.959 54.840 -0.015 0.000 0.755 431 L CB -0.463 41.558 42.059 -0.063 0.000 0.904 431 L HN 0.343 nan 8.230 nan 0.000 0.435 432 F N 0.716 120.644 119.950 -0.037 0.000 2.046 432 F HA -0.249 4.286 4.527 0.013 0.000 0.297 432 F C 2.378 178.181 175.800 0.005 0.000 1.123 432 F CA 1.872 59.868 58.000 -0.008 0.000 1.199 432 F CB -0.998 38.013 39.000 0.018 0.000 0.972 432 F HN 0.145 nan 8.300 nan 0.000 0.474 433 A N 0.397 123.172 122.820 -0.074 0.000 1.917 433 A HA -0.256 4.072 4.320 0.013 0.000 0.219 433 A C 2.281 179.793 177.584 -0.121 0.000 1.182 433 A CA 2.153 54.092 52.037 -0.163 0.000 0.633 433 A CB -0.792 18.187 19.000 -0.035 0.000 0.819 433 A HN 0.531 nan 8.150 nan 0.000 0.448 434 K N -1.106 119.251 120.400 -0.073 0.000 2.057 434 K HA -0.088 4.240 4.320 0.013 0.000 0.206 434 K C 1.930 178.484 176.600 -0.078 0.000 1.050 434 K CA 1.268 57.516 56.287 -0.066 0.000 0.935 434 K CB -0.376 32.077 32.500 -0.077 0.000 0.715 434 K HN 0.402 nan 8.250 nan 0.000 0.439 435 L N 1.735 122.885 121.223 -0.122 0.000 2.017 435 L HA -0.123 4.225 4.340 0.013 0.000 0.208 435 L C 1.930 178.776 176.870 -0.040 0.000 1.073 435 L CA 1.474 56.219 54.840 -0.158 0.000 0.745 435 L CB -0.477 41.437 42.059 -0.241 0.000 0.894 435 L HN 0.114 nan 8.230 nan 0.000 0.432 436 L N -0.969 120.193 121.223 -0.101 0.000 2.079 436 L HA -0.268 4.080 4.340 0.013 0.000 0.210 436 L C 2.633 179.525 176.870 0.037 0.000 1.081 436 L CA 1.420 56.236 54.840 -0.040 0.000 0.752 436 L CB -0.646 41.273 42.059 -0.235 0.000 0.896 436 L HN 0.427 nan 8.230 nan 0.000 0.433 437 Q N -0.191 119.613 119.800 0.007 0.000 2.124 437 Q HA -0.178 4.170 4.340 0.013 0.000 0.202 437 Q C 2.066 178.135 176.000 0.115 0.000 0.977 437 Q CA 0.995 56.825 55.803 0.044 0.000 0.850 437 Q CB -0.029 28.720 28.738 0.018 0.000 0.901 437 Q HN 0.331 nan 8.270 nan 0.000 0.429 438 K N 0.458 120.962 120.400 0.173 0.000 2.360 438 K HA -0.092 4.236 4.320 0.013 0.000 0.201 438 K C 1.720 178.509 176.600 0.315 0.000 1.046 438 K CA 0.938 57.411 56.287 0.309 0.000 0.940 438 K CB -0.178 32.605 32.500 0.471 0.000 0.748 438 K HN 0.351 nan 8.250 nan 0.000 0.465 439 M N 0.474 120.236 119.600 0.270 0.000 2.279 439 M HA -0.149 4.339 4.480 0.013 0.000 0.264 439 M C 2.197 178.567 176.300 0.117 0.000 1.062 439 M CA 1.846 57.269 55.300 0.204 0.000 1.099 439 M CB -0.493 32.222 32.600 0.192 0.000 1.394 439 M HN 0.254 nan 8.290 nan 0.000 0.426 440 T N -2.113 112.506 114.554 0.108 0.000 2.812 440 T HA -0.112 4.246 4.350 0.013 0.000 0.264 440 T C 1.164 175.912 174.700 0.080 0.000 1.042 440 T CA 1.605 63.752 62.100 0.078 0.000 1.140 440 T CB -0.437 68.469 68.868 0.063 0.000 0.870 440 T HN 0.257 nan 8.240 nan 0.000 0.445 441 D N 1.368 121.843 120.400 0.124 0.000 2.182 441 D HA 0.005 4.653 4.640 0.013 0.000 0.201 441 D C 2.046 178.345 176.300 -0.002 0.000 0.986 441 D CA 0.751 54.833 54.000 0.137 0.000 0.847 441 D CB -0.430 40.560 40.800 0.316 0.000 0.942 441 D HN 0.360 nan 8.370 nan 0.000 0.467 442 L N 0.072 121.264 121.223 -0.052 0.000 2.072 442 L HA -0.026 4.322 4.340 0.013 0.000 0.205 442 L C 2.494 179.320 176.870 -0.072 0.000 1.079 442 L CA 0.901 55.610 54.840 -0.217 0.000 0.752 442 L CB -0.077 41.884 42.059 -0.164 0.000 0.906 442 L HN -0.047 nan 8.230 nan 0.000 0.436 443 R N -0.670 119.833 120.500 0.005 0.000 2.096 443 R HA -0.161 4.187 4.340 0.013 0.000 0.235 443 R C 2.260 178.595 176.300 0.059 0.000 1.127 443 R CA 0.992 57.123 56.100 0.051 0.000 0.968 443 R CB -0.274 30.062 30.300 0.060 0.000 0.861 443 R HN 0.438 nan 8.270 nan 0.000 0.440 444 Q N 0.461 120.283 119.800 0.037 0.000 2.050 444 Q HA -0.123 4.225 4.340 0.013 0.000 0.202 444 Q C 2.231 178.245 176.000 0.024 0.000 0.980 444 Q CA 1.072 56.898 55.803 0.038 0.000 0.840 444 Q CB -0.057 28.703 28.738 0.037 0.000 0.898 444 Q HN 0.279 nan 8.270 nan 0.000 0.424 445 I N 0.377 120.927 120.570 -0.034 0.000 2.194 445 I HA -0.246 3.932 4.170 0.013 0.000 0.246 445 I C 2.469 178.591 176.117 0.009 0.000 1.093 445 I CA 1.051 62.296 61.300 -0.091 0.000 1.355 445 I CB -1.367 36.455 38.000 -0.297 0.000 1.046 445 I HN -0.001 nan 8.210 nan 0.000 0.413 446 V N 1.137 121.115 119.914 0.107 0.000 2.270 446 V HA -0.279 3.849 4.120 0.013 0.000 0.245 446 V C 2.718 178.935 176.094 0.205 0.000 1.043 446 V CA 2.397 64.849 62.300 0.252 0.000 1.014 446 V CB -1.332 30.628 31.823 0.228 0.000 0.645 446 V HN 0.581 nan 8.190 nan 0.000 0.447 447 T N -1.523 113.120 114.554 0.149 0.000 2.665 447 T HA -0.324 4.034 4.350 0.013 0.000 0.268 447 T C 1.715 176.475 174.700 0.100 0.000 1.035 447 T CA 2.029 64.212 62.100 0.138 0.000 1.151 447 T CB -0.522 68.437 68.868 0.152 0.000 0.862 447 T HN 0.554 nan 8.240 nan 0.000 0.438 448 E N 0.186 120.440 120.200 0.089 0.000 2.051 448 E HA -0.203 4.155 4.350 0.013 0.000 0.192 448 E C 2.213 178.863 176.600 0.084 0.000 0.991 448 E CA 1.463 57.904 56.400 0.068 0.000 0.799 448 E CB -0.225 29.506 29.700 0.052 0.000 0.748 448 E HN 0.765 nan 8.360 nan 0.000 0.449 449 H N -0.037 119.046 119.070 0.022 0.000 2.357 449 H HA -0.063 4.501 4.556 0.013 0.000 0.301 449 H C 1.931 177.280 175.328 0.035 0.000 1.082 449 H CA 1.506 57.584 56.048 0.049 0.000 1.342 449 H CB -0.011 29.800 29.762 0.082 0.000 1.389 449 H HN -0.063 nan 8.280 nan 0.000 0.511 450 V N 0.609 120.541 119.914 0.030 0.000 2.427 450 V HA -0.238 3.890 4.120 0.013 0.000 0.248 450 V C 2.289 178.301 176.094 -0.137 0.000 1.051 450 V CA 2.043 64.246 62.300 -0.162 0.000 1.048 450 V CB -0.461 31.237 31.823 -0.209 0.000 0.666 450 V HN 0.528 nan 8.190 nan 0.000 0.456 451 Q N -0.969 118.798 119.800 -0.055 0.000 2.124 451 Q HA -0.191 4.157 4.340 0.013 0.000 0.202 451 Q C 2.254 178.213 176.000 -0.068 0.000 0.977 451 Q CA 1.281 57.060 55.803 -0.041 0.000 0.850 451 Q CB -0.238 28.500 28.738 -0.001 0.000 0.901 451 Q HN 0.425 nan 8.270 nan 0.000 0.429 452 L N 0.396 121.570 121.223 -0.082 0.000 2.083 452 L HA -0.143 4.205 4.340 0.013 0.000 0.209 452 L C 1.796 178.576 176.870 -0.151 0.000 1.083 452 L CA 1.486 56.262 54.840 -0.106 0.000 0.752 452 L CB -0.607 41.411 42.059 -0.069 0.000 0.899 452 L HN 0.220 nan 8.230 nan 0.000 0.433 453 L N -0.903 120.214 121.223 -0.178 0.000 2.362 453 L HA -0.122 4.226 4.340 0.013 0.000 0.219 453 L C 2.527 179.355 176.870 -0.070 0.000 1.134 453 L CA 1.220 55.998 54.840 -0.103 0.000 0.807 453 L CB -0.789 41.217 42.059 -0.088 0.000 0.927 453 L HN 0.408 nan 8.230 nan 0.000 0.447 454 Q N -1.282 118.469 119.800 -0.082 0.000 2.046 454 Q HA -0.161 4.187 4.340 0.013 0.000 0.200 454 Q C 2.279 178.236 176.000 -0.071 0.000 0.975 454 Q CA 1.585 57.355 55.803 -0.055 0.000 0.836 454 Q CB -0.113 28.599 28.738 -0.044 0.000 0.896 454 Q HN 0.337 nan 8.270 nan 0.000 0.428 455 V N 1.620 121.474 119.914 -0.101 0.000 2.231 455 V HA -0.312 3.816 4.120 0.013 0.000 0.248 455 V C 2.312 178.308 176.094 -0.162 0.000 1.054 455 V CA 1.626 63.849 62.300 -0.129 0.000 1.015 455 V CB -0.593 31.137 31.823 -0.157 0.000 0.638 455 V HN 0.369 nan 8.190 nan 0.000 0.444 456 I N 0.186 120.623 120.570 -0.222 0.000 2.163 456 I HA -0.288 3.890 4.170 0.013 0.000 0.243 456 I C 2.451 178.485 176.117 -0.139 0.000 1.085 456 I CA 2.147 63.284 61.300 -0.273 0.000 1.347 456 I CB -1.446 36.302 38.000 -0.420 0.000 1.044 456 I HN 0.432 nan 8.210 nan 0.000 0.408 457 K N 1.363 121.719 120.400 -0.073 0.000 2.044 457 K HA -0.249 4.079 4.320 0.013 0.000 0.210 457 K C 2.279 178.861 176.600 -0.029 0.000 1.049 457 K CA 1.861 58.136 56.287 -0.020 0.000 0.927 457 K CB -0.030 32.477 32.500 0.012 0.000 0.713 457 K HN 0.192 nan 8.250 nan 0.000 0.443 458 K N -0.364 120.010 120.400 -0.044 0.000 1.991 458 K HA -0.082 4.246 4.320 0.013 0.000 0.207 458 K C 1.897 178.467 176.600 -0.050 0.000 1.045 458 K CA 1.866 58.129 56.287 -0.040 0.000 0.937 458 K CB -0.047 32.428 32.500 -0.041 0.000 0.720 458 K HN 0.395 nan 8.250 nan 0.000 0.438 459 T N -1.024 113.484 114.554 -0.077 0.000 3.107 459 T HA 0.140 4.498 4.350 0.013 0.000 0.249 459 T C 0.347 175.001 174.700 -0.076 0.000 1.096 459 T CA -0.214 61.839 62.100 -0.078 0.000 1.012 459 T CB 0.244 69.053 68.868 -0.097 0.000 0.977 459 T HN -0.027 nan 8.240 nan 0.000 0.527 460 E N 1.219 121.374 120.200 -0.075 0.000 2.232 460 E HA 0.388 4.746 4.350 0.013 0.000 0.265 460 E C 0.804 177.395 176.600 -0.014 0.000 1.001 460 E CA -0.411 55.961 56.400 -0.047 0.000 0.870 460 E CB 1.645 31.314 29.700 -0.050 0.000 1.175 460 E HN 0.110 nan 8.360 nan 0.000 0.407 461 T N -0.146 114.411 114.554 0.006 0.000 2.770 461 T HA -0.093 4.265 4.350 0.013 0.000 0.263 461 T C 0.636 175.347 174.700 0.017 0.000 1.039 461 T CA 0.623 62.730 62.100 0.012 0.000 1.142 461 T CB -0.072 68.806 68.868 0.017 0.000 0.868 461 T HN 0.349 nan 8.240 nan 0.000 0.435 462 D N 0.888 121.305 120.400 0.030 0.000 2.443 462 D HA 0.018 4.666 4.640 0.013 0.000 0.239 462 D C 0.346 176.668 176.300 0.036 0.000 1.136 462 D CA 0.388 54.409 54.000 0.036 0.000 0.879 462 D CB 0.664 41.494 40.800 0.050 0.000 1.195 462 D HN 0.066 nan 8.370 nan 0.000 0.443 463 M N 1.380 121.000 119.600 0.033 0.000 2.414 463 M HA 0.010 4.498 4.480 0.013 0.000 0.393 463 M C 0.011 176.329 176.300 0.030 0.000 1.055 463 M CA -0.091 55.228 55.300 0.032 0.000 0.937 463 M CB 0.259 32.870 32.600 0.019 0.000 1.631 463 M HN 0.078 nan 8.290 nan 0.000 0.567 464 S N 2.461 118.180 115.700 0.032 0.000 3.940 464 S HA 0.578 5.056 4.470 0.013 0.000 0.210 464 S C -0.034 174.573 174.600 0.012 0.000 1.419 464 S CA -0.322 57.884 58.200 0.011 0.000 0.912 464 S CB -0.460 62.743 63.200 0.004 0.000 1.489 464 S HN 0.207 nan 8.310 nan 0.000 0.469 465 L N 0.896 122.129 121.223 0.015 0.000 2.301 465 L HA 0.494 4.842 4.340 0.013 0.000 0.264 465 L C 0.346 177.209 176.870 -0.012 0.000 1.016 465 L CA -0.975 53.897 54.840 0.054 0.000 0.821 465 L CB 0.544 42.687 42.059 0.140 0.000 1.346 465 L HN 0.354 nan 8.230 nan 0.000 0.429 466 H N 1.376 120.468 119.070 0.037 0.000 2.955 466 H HA 0.110 4.673 4.556 0.011 0.000 0.290 466 H C -1.901 173.409 175.328 -0.031 0.000 1.047 466 H CA -1.173 54.875 56.048 0.001 0.000 1.484 466 H CB 0.636 30.388 29.762 -0.017 0.000 1.501 466 H HN 0.281 nan 8.280 nan 0.000 0.521 467 P HA 0.016 nan 4.420 nan 0.000 0.238 467 P C 0.388 177.671 177.300 -0.027 0.000 1.714 467 P CA 0.460 63.556 63.100 -0.007 0.000 0.908 467 P CB -0.130 31.559 31.700 -0.019 0.000 1.893 468 L N -1.565 119.633 121.223 -0.042 0.000 2.877 468 L HA 0.196 4.544 4.340 0.013 0.000 0.275 468 L C 1.532 178.274 176.870 -0.212 0.000 1.027 468 L CA 0.655 55.431 54.840 -0.107 0.000 1.135 468 L CB -0.203 41.806 42.059 -0.083 0.000 2.080 468 L HN -0.114 nan 8.230 nan 0.000 0.560 469 L N -0.341 120.762 121.223 -0.201 0.000 2.007 469 L HA -0.084 4.264 4.340 0.013 0.000 0.205 469 L C 2.250 178.648 176.870 -0.786 0.000 1.073 469 L CA 1.525 56.127 54.840 -0.398 0.000 0.744 469 L CB -0.494 41.519 42.059 -0.077 0.000 0.898 469 L HN 0.289 nan 8.230 nan 0.000 0.435 470 Q N -0.415 119.188 119.800 -0.329 0.000 2.226 470 Q HA -0.210 4.138 4.340 0.013 0.000 0.204 470 Q C 1.935 177.803 176.000 -0.220 0.000 0.975 470 Q CA 0.986 56.669 55.803 -0.200 0.000 0.866 470 Q CB 0.011 28.747 28.738 -0.003 0.000 0.915 470 Q HN 0.358 nan 8.270 nan 0.000 0.440 471 E N 0.243 120.315 120.200 -0.213 0.000 2.511 471 E HA -0.060 4.298 4.350 0.013 0.000 0.196 471 E C 1.275 177.743 176.600 -0.220 0.000 1.066 471 E CA 0.216 56.518 56.400 -0.163 0.000 0.871 471 E CB 0.265 29.898 29.700 -0.112 0.000 0.863 471 E HN 0.394 nan 8.360 nan 0.000 0.520 472 I N -0.336 120.004 120.570 -0.382 0.000 2.900 472 I HA -0.110 4.068 4.170 0.013 0.000 0.251 472 I C -0.005 175.912 176.117 -0.334 0.000 1.102 472 I CA -0.085 60.976 61.300 -0.398 0.000 1.457 472 I CB 0.174 37.891 38.000 -0.470 0.000 1.285 472 I HN -0.054 nan 8.210 nan 0.000 0.459 473 Y N 3.591 123.778 120.300 -0.187 0.000 2.816 473 Y HA -0.046 4.512 4.550 0.013 0.000 0.373 473 Y C 0.580 176.396 175.900 -0.139 0.000 1.341 473 Y CA 0.133 58.108 58.100 -0.209 0.000 1.821 473 Y CB -1.058 37.304 38.460 -0.164 0.000 1.349 473 Y HN 0.029 nan 8.280 nan 0.000 0.479 474 K N 4.144 124.535 120.400 -0.013 0.000 2.240 474 K HA 0.100 4.428 4.320 0.013 0.000 0.271 474 K C -0.081 176.572 176.600 0.088 0.000 1.018 474 K CA -0.307 56.000 56.287 0.034 0.000 0.874 474 K CB 0.512 33.031 32.500 0.030 0.000 1.098 474 K HN 0.683 nan 8.250 nan 0.000 0.458 475 D N 1.702 122.149 120.400 0.079 0.000 3.070 475 D HA -0.258 4.390 4.640 0.013 0.000 0.220 475 D C 0.234 176.569 176.300 0.059 0.000 1.176 475 D CA 0.816 54.881 54.000 0.109 0.000 0.924 475 D CB -0.896 40.000 40.800 0.159 0.000 1.124 475 D HN 0.522 nan 8.370 nan 0.000 0.411 476 L N 0.049 121.211 121.223 -0.102 0.000 2.473 476 L HA 0.199 4.547 4.340 0.013 0.000 0.268 476 L C 0.635 177.297 176.870 -0.346 0.000 1.215 476 L CA 0.084 54.627 54.840 -0.495 0.000 0.823 476 L CB 0.344 42.213 42.059 -0.316 0.000 1.099 476 L HN 0.000 nan 8.230 nan 0.000 0.483 477 Y N 0.000 120.316 120.300 0.027 0.000 2.660 477 Y HA 0.000 4.559 4.550 0.014 0.000 0.201 477 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 477 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758