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 2fim_1_B DATA FIRST_RESID 238 DATA SEQUENCE PREFVLRPAP QGRTVRCRLT RDKKGXXXXX YPSYFLHLDT EKKVFLLAGR DATA SEQUENCE KRKRSKTANY LISIDPXXXX XXXXXFIGKL RSNLLGNRFT VFDNGQNPQR DATA SEQUENCE GYSTNVASLR QELAAVIYET NVLGFRGPRR MTVIIPGMSA ENERVPIRPR DATA SEQUENCE NASDGLLVRW QNKTLESLIE LHNKPPVWND DSGSYTLNFQ GRVTQASVKN DATA SEQUENCE FQIVHADDPD YIVLQFGRVA EDAFTLDYRY PLCALQAFAI ALSSFD 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.373 177.300 0.122 0.000 1.155 238 P CA 0.000 63.159 63.100 0.098 0.000 0.800 238 P CB 0.000 31.743 31.700 0.072 0.000 0.726 239 R N 0.800 121.349 120.500 0.083 0.000 2.083 239 R HA -0.116 4.225 4.340 0.000 0.000 0.237 239 R C 1.968 178.300 176.300 0.054 0.000 1.137 239 R CA 2.128 58.261 56.100 0.055 0.000 0.951 239 R CB -0.022 30.302 30.300 0.039 0.000 0.851 239 R HN 0.446 nan 8.270 nan 0.000 0.434 240 E N -0.723 119.520 120.200 0.071 0.000 2.077 240 E HA -0.218 4.133 4.350 0.000 0.000 0.193 240 E C 1.798 178.451 176.600 0.088 0.000 0.989 240 E CA 1.318 57.757 56.400 0.066 0.000 0.800 240 E CB -0.201 29.543 29.700 0.072 0.000 0.746 240 E HN 0.291 nan 8.360 nan 0.000 0.452 241 F N 0.838 120.793 119.950 0.007 0.000 2.134 241 F HA -0.185 4.343 4.527 0.001 0.000 0.299 241 F C 2.090 177.899 175.800 0.014 0.000 1.097 241 F CA 1.597 59.608 58.000 0.018 0.000 1.264 241 F CB -0.264 38.745 39.000 0.015 0.000 1.001 241 F HN 0.001 nan 8.300 nan 0.000 0.479 242 V N -1.155 118.808 119.914 0.082 0.000 3.141 242 V HA -0.121 4.000 4.120 0.000 0.000 0.265 242 V C 1.723 177.735 176.094 -0.137 0.000 1.126 242 V CA 1.567 63.837 62.300 -0.049 0.000 1.141 242 V CB -0.950 30.872 31.823 -0.003 0.000 0.743 242 V HN 0.440 nan 8.190 nan 0.000 0.492 243 L N -0.596 120.562 121.223 -0.107 0.000 2.585 243 L HA 0.324 4.664 4.340 0.000 0.000 0.226 243 L C 1.543 178.347 176.870 -0.109 0.000 1.113 243 L CA 0.012 54.792 54.840 -0.101 0.000 0.876 243 L CB 0.011 42.034 42.059 -0.060 0.000 1.072 243 L HN 0.193 nan 8.230 nan 0.000 0.468 244 R N 1.690 122.103 120.500 -0.145 0.000 2.298 244 R HA 0.247 4.588 4.340 0.000 0.000 0.310 244 R C -2.301 173.944 176.300 -0.092 0.000 1.068 244 R CA -1.725 54.310 56.100 -0.109 0.000 0.957 244 R CB 0.834 31.067 30.300 -0.111 0.000 1.003 244 R HN -0.190 nan 8.270 nan 0.000 0.454 245 P HA -0.090 nan 4.420 nan 0.000 0.264 245 P C -0.935 176.448 177.300 0.137 0.000 1.183 245 P CA 0.321 63.462 63.100 0.068 0.000 0.763 245 P CB 0.706 32.495 31.700 0.149 0.000 0.807 246 A N 6.073 129.017 122.820 0.206 0.000 2.587 246 A HA 0.176 4.496 4.320 0.000 0.000 0.233 246 A C -1.913 175.775 177.584 0.173 0.000 1.049 246 A CA -0.583 51.550 52.037 0.159 0.000 0.754 246 A CB -1.340 17.743 19.000 0.139 0.000 0.977 246 A HN 0.408 nan 8.150 nan 0.000 0.509 247 P HA 0.097 nan 4.420 nan 0.000 0.268 247 P C -0.455 176.859 177.300 0.023 0.000 1.205 247 P CA 0.057 63.179 63.100 0.038 0.000 0.771 247 P CB 0.368 32.083 31.700 0.025 0.000 0.858 248 Q N 1.108 120.863 119.800 -0.075 0.000 2.364 248 Q HA 0.314 4.654 4.340 0.000 0.000 0.267 248 Q C 1.318 177.311 176.000 -0.011 0.000 0.999 248 Q CA 0.830 56.574 55.803 -0.099 0.000 0.886 248 Q CB 0.142 28.716 28.738 -0.274 0.000 1.243 248 Q HN 0.867 nan 8.270 nan 0.000 0.415 249 G N 1.930 110.763 108.800 0.055 0.000 2.225 249 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 249 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 249 G C 0.076 175.003 174.900 0.045 0.000 0.988 249 G CA -0.185 44.950 45.100 0.059 0.000 0.625 249 G HN 0.471 nan 8.290 nan 0.000 0.527 250 R N 0.324 120.844 120.500 0.034 0.000 2.720 250 R HA 0.679 5.019 4.340 0.000 0.000 0.272 250 R C -0.776 175.504 176.300 -0.033 0.000 0.991 250 R CA -0.280 55.820 56.100 -0.000 0.000 1.010 250 R CB 1.069 31.365 30.300 -0.006 0.000 1.141 250 R HN 0.144 nan 8.270 nan 0.000 0.494 251 T N 1.034 115.547 114.554 -0.068 0.000 2.786 251 T HA 0.263 4.613 4.350 0.000 0.000 0.283 251 T C -0.087 174.511 174.700 -0.170 0.000 0.992 251 T CA -0.599 61.428 62.100 -0.122 0.000 0.954 251 T CB 1.589 70.401 68.868 -0.093 0.000 0.934 251 T HN 0.178 nan 8.240 nan 0.000 0.440 252 V N 5.306 125.009 119.914 -0.352 0.000 2.353 252 V HA 0.336 4.456 4.120 0.000 0.000 0.264 252 V C 0.582 176.508 176.094 -0.280 0.000 1.049 252 V CA -0.537 61.509 62.300 -0.422 0.000 0.896 252 V CB -0.089 31.157 31.823 -0.962 0.000 1.025 252 V HN 0.676 nan 8.190 nan 0.000 0.475 253 R N 3.461 123.911 120.500 -0.084 0.000 2.346 253 R HA 0.719 5.060 4.340 0.000 0.000 0.311 253 R C -1.087 175.257 176.300 0.072 0.000 0.983 253 R CA -0.357 55.747 56.100 0.007 0.000 0.880 253 R CB 1.590 31.896 30.300 0.010 0.000 1.100 253 R HN 0.669 nan 8.270 nan 0.000 0.453 254 C N 1.498 120.877 119.300 0.131 0.000 2.898 254 C HA 0.500 4.960 4.460 0.000 0.000 0.304 254 C C -0.339 174.770 174.990 0.198 0.000 1.237 254 C CA -0.940 58.187 59.018 0.181 0.000 1.529 254 C CB 2.166 30.053 27.740 0.245 0.000 2.021 254 C HN 0.818 nan 8.230 nan 0.000 0.474 255 R N 1.750 122.380 120.500 0.217 0.000 2.387 255 R HA 0.718 5.058 4.340 0.000 0.000 0.314 255 R C -1.514 174.990 176.300 0.340 0.000 0.958 255 R CA -0.447 55.801 56.100 0.246 0.000 0.846 255 R CB 0.863 31.275 30.300 0.187 0.000 1.147 255 R HN 0.854 nan 8.270 nan 0.000 0.447 256 L N 4.129 125.605 121.223 0.422 0.000 2.287 256 L HA 0.472 4.812 4.340 0.000 0.000 0.287 256 L C -1.118 176.106 176.870 0.589 0.000 1.022 256 L CA -0.234 54.928 54.840 0.536 0.000 0.814 256 L CB 1.972 44.407 42.059 0.627 0.000 1.217 256 L HN 0.675 nan 8.230 nan 0.000 0.420 257 T N 4.636 119.523 114.554 0.555 0.000 2.829 257 T HA 0.431 4.781 4.350 0.000 0.000 0.280 257 T C -0.583 174.370 174.700 0.421 0.000 0.999 257 T CA -0.487 61.904 62.100 0.485 0.000 0.983 257 T CB 1.547 70.675 68.868 0.434 0.000 0.968 257 T HN 0.571 nan 8.240 nan 0.000 0.446 258 R N 1.969 122.644 120.500 0.291 0.000 2.460 258 R HA 0.437 4.778 4.340 0.000 0.000 0.303 258 R C -1.362 174.951 176.300 0.022 0.000 0.968 258 R CA -0.587 55.487 56.100 -0.044 0.000 0.889 258 R CB 0.813 31.069 30.300 -0.074 0.000 1.123 258 R HN 0.486 nan 8.270 nan 0.000 0.455 259 D N 3.427 123.791 120.400 -0.060 0.000 2.460 259 D HA 0.176 4.816 4.640 0.000 0.000 0.232 259 D C -0.367 175.905 176.300 -0.047 0.000 1.079 259 D CA -0.373 53.652 54.000 0.042 0.000 0.864 259 D CB 1.349 42.278 40.800 0.216 0.000 1.048 259 D HN 0.540 nan 8.370 nan 0.000 0.523 260 K N 2.281 122.668 120.400 -0.022 0.000 2.374 260 K HA 0.091 4.411 4.320 0.000 0.000 0.196 260 K C 0.417 177.021 176.600 0.007 0.000 1.023 260 K CA -0.359 55.918 56.287 -0.017 0.000 1.103 260 K CB 0.482 32.988 32.500 0.009 0.000 0.848 260 K HN 0.171 nan 8.250 nan 0.000 0.528 261 K N 1.283 121.695 120.400 0.019 0.000 2.440 261 K HA 0.069 4.389 4.320 0.000 0.000 0.270 261 K C 0.926 177.533 176.600 0.012 0.000 0.980 261 K CA 0.734 57.032 56.287 0.019 0.000 0.953 261 K CB -0.032 32.483 32.500 0.025 0.000 0.925 261 K HN 0.330 nan 8.250 nan 0.000 0.497 269 P HA 0.292 nan 4.420 nan 0.000 0.274 269 P C -0.744 176.446 177.300 -0.183 0.000 1.231 269 P CA -0.271 62.778 63.100 -0.085 0.000 0.790 269 P CB 1.438 33.016 31.700 -0.204 0.000 0.951 270 S N 0.819 116.340 115.700 -0.298 0.000 2.565 270 S HA 0.579 5.049 4.470 0.000 0.000 0.290 270 S C -0.889 173.286 174.600 -0.709 0.000 1.150 270 S CA -0.189 57.810 58.200 -0.334 0.000 1.058 270 S CB 0.225 63.320 63.200 -0.175 0.000 1.032 270 S HN 0.301 nan 8.310 nan 0.000 0.510 271 Y N 0.912 120.901 120.300 -0.518 0.000 2.477 271 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 271 Y C -0.722 174.880 175.900 -0.498 0.000 0.981 271 Y CA -1.022 56.866 58.100 -0.353 0.000 1.033 271 Y CB 1.181 39.561 38.460 -0.133 0.000 1.245 271 Y HN 0.542 nan 8.280 nan 0.000 0.455 272 F N 2.561 122.800 119.950 0.482 0.000 2.565 272 F HA 0.599 5.127 4.527 0.001 0.000 0.313 272 F C -1.095 174.836 175.800 0.219 0.000 1.091 272 F CA -0.961 57.235 58.000 0.326 0.000 0.915 272 F CB 1.837 41.056 39.000 0.365 0.000 1.208 272 F HN 0.226 nan 8.300 nan 0.000 0.453 273 L N 4.018 125.231 121.223 -0.016 0.000 2.333 273 L HA 0.546 4.886 4.340 0.000 0.000 0.280 273 L C -1.011 175.715 176.870 -0.240 0.000 1.004 273 L CA -0.121 54.646 54.840 -0.122 0.000 0.820 273 L CB 0.727 42.484 42.059 -0.504 0.000 1.247 273 L HN 0.563 nan 8.230 nan 0.000 0.416 274 H N 3.940 123.048 119.070 0.064 0.000 2.747 274 H HA 0.369 4.925 4.556 0.000 0.000 0.371 274 H C -0.962 174.402 175.328 0.060 0.000 1.161 274 H CA -1.019 55.060 56.048 0.052 0.000 1.167 274 H CB 2.299 32.127 29.762 0.109 0.000 1.732 274 H HN 0.366 nan 8.280 nan 0.000 0.544 275 L N 1.663 122.978 121.223 0.153 0.000 2.490 275 L HA -0.068 4.273 4.340 0.000 0.000 0.274 275 L C 1.102 178.041 176.870 0.116 0.000 1.201 275 L CA 0.414 55.322 54.840 0.112 0.000 0.869 275 L CB -0.003 42.081 42.059 0.041 0.000 1.123 275 L HN 0.633 nan 8.230 nan 0.000 0.484 276 D N 1.004 121.461 120.400 0.094 0.000 2.519 276 D HA 0.010 4.650 4.640 0.000 0.000 0.238 276 D C 0.901 177.226 176.300 0.041 0.000 1.192 276 D CA 0.119 54.163 54.000 0.073 0.000 0.835 276 D CB 0.095 40.940 40.800 0.076 0.000 0.975 276 D HN 0.648 nan 8.370 nan 0.000 0.490 277 T N -0.949 113.625 114.554 0.034 0.000 3.332 277 T HA 0.045 4.395 4.350 0.000 0.000 0.367 277 T C 1.130 175.836 174.700 0.010 0.000 1.244 277 T CA 0.064 62.175 62.100 0.017 0.000 0.977 277 T CB 0.507 69.381 68.868 0.011 0.000 1.784 277 T HN 0.102 nan 8.240 nan 0.000 0.553 278 E N -0.210 119.992 120.200 0.003 0.000 2.562 278 E HA 0.118 4.468 4.350 0.000 0.000 0.214 278 E C 1.313 177.910 176.600 -0.005 0.000 0.979 278 E CA -0.137 56.261 56.400 -0.003 0.000 1.002 278 E CB 0.168 29.865 29.700 -0.005 0.000 1.048 278 E HN 0.695 nan 8.360 nan 0.000 0.488 279 K N 1.899 122.299 120.400 0.000 0.000 2.352 279 K HA 0.085 4.406 4.320 0.000 0.000 0.194 279 K C 0.053 176.664 176.600 0.019 0.000 1.038 279 K CA -0.002 56.287 56.287 0.004 0.000 1.023 279 K CB 0.044 32.545 32.500 0.002 0.000 0.840 279 K HN -0.135 nan 8.250 nan 0.000 0.519 280 K N 1.438 121.855 120.400 0.028 0.000 3.451 280 K HA -0.137 4.183 4.320 0.000 0.000 0.273 280 K C -0.058 176.648 176.600 0.176 0.000 0.944 280 K CA 0.600 56.926 56.287 0.066 0.000 0.734 280 K CB -2.074 30.415 32.500 -0.019 0.000 1.437 280 K HN 0.237 nan 8.250 nan 0.000 0.454 281 V N 1.762 121.749 119.914 0.123 0.000 2.617 281 V HA 0.037 4.157 4.120 0.000 0.000 0.304 281 V C 0.342 176.563 176.094 0.212 0.000 1.040 281 V CA -0.170 62.209 62.300 0.132 0.000 1.149 281 V CB 0.057 31.870 31.823 -0.016 0.000 0.914 281 V HN 0.308 nan 8.190 nan 0.000 0.487 282 F N 6.789 126.791 119.950 0.086 0.000 2.578 282 F HA 0.237 4.765 4.527 0.001 0.000 0.381 282 F C 0.645 176.338 175.800 -0.179 0.000 1.069 282 F CA 0.181 58.038 58.000 -0.238 0.000 1.231 282 F CB 0.475 39.380 39.000 -0.158 0.000 1.086 282 F HN 0.544 nan 8.300 nan 0.000 0.564 283 L N 4.804 125.363 121.223 -1.107 0.000 2.453 283 L HA 0.309 4.650 4.340 0.000 0.000 0.190 283 L C -0.251 175.898 176.870 -1.203 0.000 1.093 283 L CA 0.039 54.360 54.840 -0.865 0.000 0.834 283 L CB -0.217 41.606 42.059 -0.394 0.000 1.090 283 L HN 0.444 nan 8.230 nan 0.000 0.489 284 L N -0.653 119.786 121.223 -1.307 0.000 2.466 284 L HA 0.709 5.049 4.340 0.000 0.000 0.258 284 L C -1.180 175.450 176.870 -0.399 0.000 0.973 284 L CA -0.551 53.833 54.840 -0.760 0.000 0.826 284 L CB 2.350 43.907 42.059 -0.837 0.000 1.372 284 L HN -0.019 nan 8.230 nan 0.000 0.409 285 A N 1.004 123.903 122.820 0.133 0.000 2.365 285 A HA 0.967 5.287 4.320 0.000 0.000 0.318 285 A C -0.388 177.403 177.584 0.345 0.000 1.091 285 A CA -0.304 51.925 52.037 0.319 0.000 0.763 285 A CB 1.813 21.116 19.000 0.505 0.000 1.248 285 A HN 0.766 nan 8.150 nan 0.000 0.442 286 G N 0.222 109.230 108.800 0.348 0.000 2.667 286 G HA2 0.670 4.630 3.960 0.000 0.000 0.298 286 G HA3 0.670 4.630 3.960 0.000 0.000 0.298 286 G C -1.052 174.013 174.900 0.275 0.000 1.377 286 G CA -0.629 44.666 45.100 0.325 0.000 0.964 286 G HN 0.879 nan 8.290 nan 0.000 0.493 287 R N 0.518 121.182 120.500 0.273 0.000 2.604 287 R HA 0.298 4.638 4.340 0.000 0.000 0.261 287 R C -0.772 175.529 176.300 0.001 0.000 1.080 287 R CA -0.812 55.403 56.100 0.192 0.000 0.917 287 R CB 1.567 31.933 30.300 0.110 0.000 1.252 287 R HN 0.491 nan 8.270 nan 0.000 0.456 288 K N 3.143 123.349 120.400 -0.324 0.000 2.451 288 K HA 0.140 4.460 4.320 0.000 0.000 0.280 288 K C -0.131 176.295 176.600 -0.291 0.000 1.020 288 K CA -0.200 55.707 56.287 -0.633 0.000 1.008 288 K CB 0.497 32.314 32.500 -1.138 0.000 0.917 288 K HN 0.286 nan 8.250 nan 0.000 0.478 289 R N 2.812 123.181 120.500 -0.218 0.000 2.490 289 R HA 0.043 4.383 4.340 0.000 0.000 0.280 289 R C 0.964 177.265 176.300 0.002 0.000 1.077 289 R CA 0.024 56.082 56.100 -0.069 0.000 1.065 289 R CB 0.363 30.625 30.300 -0.063 0.000 1.003 289 R HN 0.620 nan 8.270 nan 0.000 0.470 290 K N 1.865 122.328 120.400 0.104 0.000 2.076 290 K HA -0.056 4.264 4.320 0.000 0.000 0.204 290 K C 1.069 177.750 176.600 0.135 0.000 1.051 290 K CA 1.200 57.613 56.287 0.209 0.000 0.949 290 K CB 0.146 32.715 32.500 0.116 0.000 0.726 290 K HN 0.198 nan 8.250 nan 0.000 0.443 291 R N 0.753 121.286 120.500 0.056 0.000 2.480 291 R HA 0.117 4.457 4.340 0.000 0.000 0.277 291 R C 0.063 176.374 176.300 0.017 0.000 1.008 291 R CA -0.122 55.997 56.100 0.032 0.000 1.090 291 R CB 0.664 30.972 30.300 0.013 0.000 1.234 291 R HN -0.066 nan 8.270 nan 0.000 0.549 292 S N -0.317 115.391 115.700 0.013 0.000 2.554 292 S HA 0.196 4.666 4.470 0.000 0.000 0.278 292 S C 0.898 175.491 174.600 -0.010 0.000 1.242 292 S CA -0.618 57.573 58.200 -0.014 0.000 1.051 292 S CB 1.116 64.287 63.200 -0.048 0.000 0.986 292 S HN 0.177 nan 8.310 nan 0.000 0.502 293 K N 1.289 121.681 120.400 -0.013 0.000 2.062 293 K HA 0.014 4.334 4.320 0.000 0.000 0.205 293 K C 0.905 177.493 176.600 -0.020 0.000 1.051 293 K CA 1.306 57.586 56.287 -0.010 0.000 0.941 293 K CB -0.097 32.397 32.500 -0.010 0.000 0.719 293 K HN 0.846 nan 8.250 nan 0.000 0.440 294 T N -2.619 111.915 114.554 -0.034 0.000 2.910 294 T HA 0.620 4.970 4.350 0.000 0.000 0.287 294 T C -0.470 174.187 174.700 -0.071 0.000 1.050 294 T CA -1.138 60.932 62.100 -0.050 0.000 1.011 294 T CB 1.749 70.583 68.868 -0.057 0.000 1.195 294 T HN 0.055 nan 8.240 nan 0.000 0.540 295 A N 1.340 124.113 122.820 -0.079 0.000 2.524 295 A HA 0.447 4.767 4.320 0.000 0.000 0.250 295 A C 0.159 177.720 177.584 -0.040 0.000 1.078 295 A CA -0.223 51.748 52.037 -0.108 0.000 0.761 295 A CB -1.091 17.914 19.000 0.008 0.000 1.012 295 A HN 0.814 nan 8.150 nan 0.000 0.500 296 N N 1.364 119.986 118.700 -0.130 0.000 2.549 296 N HA 0.464 5.204 4.740 0.000 0.000 0.281 296 N C -1.840 173.612 175.510 -0.096 0.000 1.084 296 N CA -0.276 52.760 53.050 -0.023 0.000 0.862 296 N CB 0.614 39.085 38.487 -0.027 0.000 1.333 296 N HN 0.510 nan 8.380 nan 0.000 0.523 297 Y N 1.946 122.234 120.300 -0.019 0.000 2.313 297 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 297 Y C -0.029 175.896 175.900 0.041 0.000 1.071 297 Y CA -0.798 57.284 58.100 -0.030 0.000 1.169 297 Y CB 0.988 39.392 38.460 -0.095 0.000 1.192 297 Y HN 0.373 nan 8.280 nan 0.000 0.487 298 L N 5.324 126.663 121.223 0.195 0.000 2.275 298 L HA 0.565 4.905 4.340 0.000 0.000 0.288 298 L C -1.016 176.016 176.870 0.271 0.000 1.046 298 L CA -0.235 54.730 54.840 0.207 0.000 0.805 298 L CB 0.200 42.307 42.059 0.080 0.000 1.193 298 L HN 0.507 nan 8.230 nan 0.000 0.426 299 I N 4.862 125.634 120.570 0.336 0.000 2.378 299 I HA 0.562 4.732 4.170 0.000 0.000 0.291 299 I C -0.188 176.116 176.117 0.312 0.000 0.992 299 I CA -0.128 61.359 61.300 0.313 0.000 1.154 299 I CB 1.693 39.856 38.000 0.272 0.000 1.315 299 I HN 0.794 nan 8.210 nan 0.000 0.448 300 S N 5.415 121.279 115.700 0.272 0.000 2.651 300 S HA 0.593 5.063 4.470 0.000 0.000 0.279 300 S C 0.145 174.882 174.600 0.229 0.000 1.148 300 S CA -0.859 57.492 58.200 0.253 0.000 0.837 300 S CB 1.749 65.117 63.200 0.280 0.000 1.138 300 S HN 0.659 nan 8.310 nan 0.000 0.478 301 I N -2.347 118.357 120.570 0.223 0.000 3.928 301 I HA 0.449 4.620 4.170 0.000 0.000 0.335 301 I C -0.298 176.070 176.117 0.419 0.000 1.325 301 I CA -0.058 61.410 61.300 0.280 0.000 1.107 301 I CB -0.201 37.890 38.000 0.151 0.000 1.014 301 I HN 0.435 nan 8.210 nan 0.000 0.400 302 D N 3.520 124.106 120.400 0.309 0.000 2.425 302 D HA 0.416 5.056 4.640 0.000 0.000 0.240 302 D C -2.131 174.242 176.300 0.121 0.000 1.080 302 D CA -1.904 52.194 54.000 0.162 0.000 0.836 302 D CB 1.999 42.866 40.800 0.112 0.000 1.125 302 D HN 0.043 nan 8.370 nan 0.000 0.525 314 I N 3.376 123.804 120.570 -0.236 0.000 4.323 314 I HA 0.731 4.901 4.170 0.000 0.000 0.328 314 I C 0.631 176.555 176.117 -0.323 0.000 1.310 314 I CA 0.677 61.792 61.300 -0.307 0.000 1.186 314 I CB 0.638 38.586 38.000 -0.086 0.000 1.130 314 I HN 0.756 nan 8.210 nan 0.000 0.411 315 G N -0.012 108.669 108.800 -0.198 0.000 2.488 315 G HA2 0.458 4.419 3.960 0.000 0.000 0.301 315 G HA3 0.458 4.419 3.960 0.000 0.000 0.301 315 G C -1.717 173.372 174.900 0.315 0.000 1.339 315 G CA -0.740 44.363 45.100 0.005 0.000 0.803 315 G HN -0.081 nan 8.290 nan 0.000 0.482 316 K N -0.773 119.809 120.400 0.303 0.000 2.523 316 K HA 0.572 4.892 4.320 0.000 0.000 0.257 316 K C -1.831 174.919 176.600 0.249 0.000 0.932 316 K CA -0.742 55.753 56.287 0.346 0.000 0.812 316 K CB 2.924 35.684 32.500 0.432 0.000 1.326 316 K HN 0.429 nan 8.250 nan 0.000 0.433 317 L N 2.435 123.786 121.223 0.212 0.000 2.325 317 L HA 0.509 4.849 4.340 0.000 0.000 0.281 317 L C -0.950 176.080 176.870 0.266 0.000 1.004 317 L CA -0.211 54.719 54.840 0.151 0.000 0.823 317 L CB 1.350 43.402 42.059 -0.012 0.000 1.236 317 L HN 0.619 nan 8.230 nan 0.000 0.415 318 R N 3.442 124.086 120.500 0.241 0.000 2.562 318 R HA 0.666 5.006 4.340 0.000 0.000 0.298 318 R C -1.082 175.270 176.300 0.087 0.000 0.961 318 R CA -0.362 55.862 56.100 0.206 0.000 0.881 318 R CB 1.791 32.264 30.300 0.288 0.000 1.159 318 R HN 0.768 nan 8.270 nan 0.000 0.450 319 S N 2.382 118.047 115.700 -0.058 0.000 2.651 319 S HA 0.294 4.764 4.470 0.000 0.000 0.291 319 S C -0.245 174.175 174.600 -0.300 0.000 1.141 319 S CA -0.944 56.975 58.200 -0.468 0.000 1.027 319 S CB 0.842 63.775 63.200 -0.446 0.000 1.043 319 S HN 0.801 nan 8.310 nan 0.000 0.530 320 N N 2.417 120.900 118.700 -0.361 0.000 2.327 320 N HA 0.039 4.779 4.740 0.000 0.000 0.257 320 N C 0.960 176.373 175.510 -0.162 0.000 1.281 320 N CA -0.575 52.359 53.050 -0.193 0.000 0.942 320 N CB -0.270 38.124 38.487 -0.154 0.000 1.199 320 N HN 0.498 nan 8.380 nan 0.000 0.532 321 L N -0.702 120.465 121.223 -0.093 0.000 2.141 321 L HA 0.050 4.390 4.340 0.000 0.000 0.209 321 L C 1.841 178.674 176.870 -0.063 0.000 1.094 321 L CA 1.341 56.142 54.840 -0.065 0.000 0.763 321 L CB -0.618 41.418 42.059 -0.038 0.000 0.908 321 L HN 0.521 nan 8.230 nan 0.000 0.437 322 L N 0.093 121.276 121.223 -0.068 0.000 2.478 322 L HA 0.151 4.491 4.340 0.000 0.000 0.223 322 L C 1.597 178.431 176.870 -0.061 0.000 1.140 322 L CA 1.277 56.088 54.840 -0.048 0.000 0.842 322 L CB -1.803 40.240 42.059 -0.027 0.000 0.953 322 L HN 0.598 nan 8.230 nan 0.000 0.452 323 G N 1.607 110.325 108.800 -0.136 0.000 2.176 323 G HA2 -0.319 3.641 3.960 0.000 0.000 0.252 323 G HA3 -0.319 3.641 3.960 0.000 0.000 0.252 323 G C 0.453 175.318 174.900 -0.058 0.000 1.024 323 G CA 0.694 45.707 45.100 -0.145 0.000 0.755 323 G HN 0.578 nan 8.290 nan 0.000 0.507 324 N N -1.416 117.226 118.700 -0.096 0.000 2.143 324 N HA 0.156 4.896 4.740 0.000 0.000 0.229 324 N C 0.255 175.830 175.510 0.108 0.000 1.294 324 N CA -0.290 52.847 53.050 0.144 0.000 0.883 324 N CB 0.524 39.082 38.487 0.117 0.000 1.148 324 N HN 0.329 nan 8.380 nan 0.000 0.511 325 R N 0.696 121.068 120.500 -0.212 0.000 2.502 325 R HA 0.377 4.717 4.340 0.000 0.000 0.298 325 R C -1.523 174.565 176.300 -0.354 0.000 1.018 325 R CA -0.312 55.680 56.100 -0.180 0.000 0.899 325 R CB 0.555 30.766 30.300 -0.148 0.000 1.181 325 R HN 0.022 nan 8.270 nan 0.000 0.444 326 F N 0.310 120.181 119.950 -0.132 0.000 2.532 326 F HA 0.465 4.993 4.527 0.000 0.000 0.321 326 F C 0.569 176.246 175.800 -0.205 0.000 1.089 326 F CA -0.709 57.214 58.000 -0.128 0.000 0.926 326 F CB 2.469 41.396 39.000 -0.121 0.000 1.168 326 F HN 0.138 nan 8.300 nan 0.000 0.459 327 T N 2.492 117.005 114.554 -0.068 0.000 2.823 327 T HA 0.569 4.919 4.350 0.000 0.000 0.279 327 T C -0.668 173.759 174.700 -0.454 0.000 0.998 327 T CA -0.674 61.222 62.100 -0.340 0.000 0.994 327 T CB 1.739 70.285 68.868 -0.537 0.000 0.960 327 T HN 0.244 nan 8.240 nan 0.000 0.448 328 V N 4.017 123.633 119.914 -0.497 0.000 2.370 328 V HA 0.524 4.644 4.120 0.000 0.000 0.283 328 V C -0.770 175.014 176.094 -0.517 0.000 1.023 328 V CA -0.747 61.330 62.300 -0.371 0.000 0.857 328 V CB 0.237 31.921 31.823 -0.232 0.000 0.985 328 V HN 0.724 nan 8.190 nan 0.000 0.443 329 F N 2.761 122.714 119.950 0.005 0.000 2.483 329 F HA 0.546 5.073 4.527 0.000 0.000 0.329 329 F C 0.741 176.526 175.800 -0.025 0.000 1.064 329 F CA -1.068 56.932 58.000 0.001 0.000 0.986 329 F CB 0.927 39.949 39.000 0.035 0.000 1.218 329 F HN 0.654 nan 8.300 nan 0.000 0.484 330 D N -0.045 120.450 120.400 0.157 0.000 2.348 330 D HA -0.014 4.626 4.640 0.000 0.000 0.272 330 D C 0.589 176.848 176.300 -0.068 0.000 1.237 330 D CA -0.199 53.805 54.000 0.008 0.000 1.042 330 D CB -0.104 40.681 40.800 -0.025 0.000 1.117 330 D HN 0.479 nan 8.370 nan 0.000 0.548 331 N N -1.630 116.916 118.700 -0.257 0.000 2.383 331 N HA 0.134 4.875 4.740 0.000 0.000 0.192 331 N C 0.789 176.236 175.510 -0.105 0.000 1.141 331 N CA -0.111 52.627 53.050 -0.520 0.000 0.851 331 N CB -0.263 37.749 38.487 -0.791 0.000 0.976 331 N HN 0.441 nan 8.380 nan 0.000 0.465 332 G N -0.263 108.521 108.800 -0.027 0.000 2.621 332 G HA2 0.303 4.264 3.960 0.000 0.000 0.271 332 G HA3 0.303 4.264 3.960 0.000 0.000 0.271 332 G C -0.559 174.354 174.900 0.021 0.000 1.236 332 G CA -0.399 44.705 45.100 0.007 0.000 0.958 332 G HN 0.190 nan 8.290 nan 0.000 0.512 333 Q N -0.155 119.649 119.800 0.006 0.000 2.293 333 Q HA 0.206 4.546 4.340 0.000 0.000 0.251 333 Q C 0.329 176.295 176.000 -0.056 0.000 0.930 333 Q CA -0.508 55.289 55.803 -0.010 0.000 0.893 333 Q CB 0.948 29.686 28.738 -0.001 0.000 1.215 333 Q HN 0.543 nan 8.270 nan 0.000 0.425 334 N N 3.236 121.886 118.700 -0.085 0.000 2.452 334 N HA 0.058 4.799 4.740 0.000 0.000 0.266 334 N C -1.907 173.574 175.510 -0.048 0.000 1.175 334 N CA -1.531 51.452 53.050 -0.111 0.000 0.945 334 N CB 0.890 39.297 38.487 -0.135 0.000 1.063 334 N HN 0.303 nan 8.380 nan 0.000 0.472 335 P HA -0.123 nan 4.420 nan 0.000 0.219 335 P C 0.639 177.954 177.300 0.024 0.000 1.146 335 P CA 1.149 64.255 63.100 0.009 0.000 0.808 335 P CB 0.475 32.187 31.700 0.020 0.000 0.779 336 Q N -0.766 119.039 119.800 0.008 0.000 2.364 336 Q HA -0.057 4.283 4.340 0.000 0.000 0.207 336 Q C 2.047 178.060 176.000 0.022 0.000 0.970 336 Q CA 1.024 56.837 55.803 0.018 0.000 0.888 336 Q CB -0.463 28.276 28.738 0.002 0.000 0.951 336 Q HN 0.176 nan 8.270 nan 0.000 0.469 337 R N -0.892 119.613 120.500 0.009 0.000 2.276 337 R HA 0.285 4.625 4.340 0.000 0.000 0.196 337 R C 0.161 176.471 176.300 0.018 0.000 0.961 337 R CA 0.760 56.864 56.100 0.007 0.000 1.024 337 R CB 0.477 30.770 30.300 -0.012 0.000 0.940 337 R HN 0.112 nan 8.270 nan 0.000 0.480 338 G N 0.489 109.308 108.800 0.033 0.000 2.139 338 G HA2 0.098 4.059 3.960 0.000 0.000 0.315 338 G HA3 0.098 4.059 3.960 0.000 0.000 0.315 338 G C -0.075 174.849 174.900 0.039 0.000 1.599 338 G CA -0.717 44.399 45.100 0.026 0.000 0.960 338 G HN 0.179 nan 8.290 nan 0.000 0.615 339 Y N 0.630 120.928 120.300 -0.005 0.000 2.497 339 Y HA 0.136 4.687 4.550 0.001 0.000 0.292 339 Y C 1.841 177.741 175.900 -0.001 0.000 1.137 339 Y CA 1.276 59.374 58.100 -0.003 0.000 1.285 339 Y CB 0.236 38.695 38.460 -0.002 0.000 0.991 339 Y HN 0.277 nan 8.280 nan 0.000 0.556 340 S N -0.445 115.020 115.700 -0.392 0.000 2.575 340 S HA 0.052 4.522 4.470 0.000 0.000 0.215 340 S C 0.526 175.041 174.600 -0.142 0.000 0.966 340 S CA 0.058 58.061 58.200 -0.328 0.000 0.911 340 S CB -0.289 62.639 63.200 -0.453 0.000 0.780 340 S HN 0.396 nan 8.310 nan 0.000 0.514 341 T N 4.163 118.663 114.554 -0.090 0.000 2.902 341 T HA 0.024 4.375 4.350 0.000 0.000 0.301 341 T C 0.375 175.061 174.700 -0.023 0.000 1.012 341 T CA -0.215 61.857 62.100 -0.046 0.000 1.151 341 T CB 0.051 68.903 68.868 -0.026 0.000 0.946 341 T HN 0.209 nan 8.240 nan 0.000 0.542 342 N N 2.867 121.555 118.700 -0.020 0.000 2.294 342 N HA -0.077 4.663 4.740 0.000 0.000 0.263 342 N C 1.309 176.820 175.510 0.001 0.000 1.281 342 N CA 0.103 53.148 53.050 -0.009 0.000 0.846 342 N CB 0.547 39.029 38.487 -0.008 0.000 1.061 342 N HN 0.349 nan 8.380 nan 0.000 0.478 343 V N 4.266 124.184 119.914 0.007 0.000 2.324 343 V HA -0.293 3.828 4.120 0.000 0.000 0.250 343 V C 2.232 178.333 176.094 0.011 0.000 1.060 343 V CA 2.409 64.717 62.300 0.013 0.000 1.042 343 V CB -1.059 30.774 31.823 0.016 0.000 0.650 343 V HN 0.840 nan 8.190 nan 0.000 0.450 344 A N -1.009 121.816 122.820 0.008 0.000 2.125 344 A HA -0.141 4.179 4.320 0.000 0.000 0.219 344 A C 2.321 179.908 177.584 0.006 0.000 1.156 344 A CA 1.879 53.921 52.037 0.007 0.000 0.671 344 A CB -0.369 18.635 19.000 0.006 0.000 0.794 344 A HN 0.514 nan 8.150 nan 0.000 0.459 345 S N -0.748 114.955 115.700 0.005 0.000 2.535 345 S HA 0.291 4.761 4.470 0.000 0.000 0.214 345 S C 0.520 175.123 174.600 0.006 0.000 0.980 345 S CA -0.388 57.815 58.200 0.005 0.000 0.907 345 S CB -0.180 63.023 63.200 0.004 0.000 0.790 345 S HN 0.474 nan 8.310 nan 0.000 0.510 346 L N 3.487 124.715 121.223 0.008 0.000 2.456 346 L HA 0.202 4.542 4.340 0.000 0.000 0.272 346 L C 0.961 177.839 176.870 0.014 0.000 1.189 346 L CA -0.438 54.406 54.840 0.008 0.000 0.846 346 L CB 0.299 42.367 42.059 0.015 0.000 1.111 346 L HN 0.305 nan 8.230 nan 0.000 0.475 347 R N 2.859 123.362 120.500 0.006 0.000 2.570 347 R HA 0.114 4.454 4.340 0.000 0.000 0.277 347 R C -0.657 175.704 176.300 0.103 0.000 1.039 347 R CA -0.379 55.744 56.100 0.038 0.000 1.065 347 R CB 0.487 30.770 30.300 -0.028 0.000 0.964 347 R HN 0.572 nan 8.270 nan 0.000 0.428 348 Q N 1.796 121.665 119.800 0.115 0.000 2.230 348 Q HA 0.129 4.469 4.340 0.000 0.000 0.248 348 Q C -0.647 175.458 176.000 0.175 0.000 0.915 348 Q CA -0.461 55.408 55.803 0.110 0.000 0.900 348 Q CB 1.686 30.453 28.738 0.048 0.000 1.229 348 Q HN 0.574 nan 8.270 nan 0.000 0.439 349 E N 2.542 122.805 120.200 0.104 0.000 2.115 349 E HA 0.117 4.468 4.350 0.000 0.000 0.282 349 E C 0.237 176.790 176.600 -0.078 0.000 0.987 349 E CA -0.083 56.302 56.400 -0.025 0.000 0.797 349 E CB 0.944 30.620 29.700 -0.040 0.000 1.086 349 E HN 0.507 nan 8.360 nan 0.000 0.397 350 L N 1.411 122.555 121.223 -0.133 0.000 2.463 350 L HA 0.303 4.643 4.340 0.000 0.000 0.219 350 L C 0.702 177.479 176.870 -0.154 0.000 1.088 350 L CA 0.198 54.965 54.840 -0.122 0.000 0.849 350 L CB 0.296 42.288 42.059 -0.112 0.000 1.012 350 L HN 0.482 nan 8.230 nan 0.000 0.468 351 A N -0.450 122.251 122.820 -0.199 0.000 2.597 351 A HA 0.781 5.101 4.320 0.000 0.000 0.292 351 A C -1.663 175.780 177.584 -0.236 0.000 1.057 351 A CA -0.042 51.871 52.037 -0.206 0.000 0.674 351 A CB 1.040 19.911 19.000 -0.215 0.000 1.278 351 A HN -0.021 nan 8.150 nan 0.000 0.416 352 A N 0.079 122.763 122.820 -0.228 0.000 2.413 352 A HA 0.866 5.186 4.320 0.000 0.000 0.307 352 A C -1.162 176.241 177.584 -0.302 0.000 1.087 352 A CA -0.595 51.299 52.037 -0.238 0.000 0.750 352 A CB 1.675 20.548 19.000 -0.212 0.000 1.296 352 A HN 1.789 nan 8.150 nan 0.000 0.423 353 V N 1.542 121.284 119.914 -0.287 0.000 2.623 353 V HA 0.497 4.617 4.120 0.000 0.000 0.304 353 V C -1.202 174.648 176.094 -0.406 0.000 1.054 353 V CA -0.140 61.908 62.300 -0.420 0.000 0.882 353 V CB 1.433 32.979 31.823 -0.463 0.000 1.002 353 V HN 0.697 nan 8.190 nan 0.000 0.424 354 I N 4.879 125.066 120.570 -0.639 0.000 2.418 354 I HA 0.508 4.678 4.170 0.000 0.000 0.287 354 I C -1.113 174.669 176.117 -0.558 0.000 1.008 354 I CA -0.303 60.638 61.300 -0.597 0.000 1.104 354 I CB 1.634 39.022 38.000 -1.020 0.000 1.264 354 I HN 0.456 nan 8.210 nan 0.000 0.438 355 Y N 4.520 124.740 120.300 -0.134 0.000 2.331 355 Y HA 0.619 5.169 4.550 0.000 0.000 0.338 355 Y C 0.069 175.943 175.900 -0.043 0.000 0.992 355 Y CA -0.607 57.444 58.100 -0.082 0.000 1.121 355 Y CB 1.367 39.807 38.460 -0.032 0.000 1.184 355 Y HN 0.497 nan 8.280 nan 0.000 0.469 356 E N 0.456 120.728 120.200 0.120 0.000 2.343 356 E HA 0.383 4.733 4.350 0.000 0.000 0.270 356 E C -1.019 175.632 176.600 0.085 0.000 0.895 356 E CA -1.287 55.172 56.400 0.098 0.000 0.767 356 E CB 1.790 31.548 29.700 0.096 0.000 1.248 356 E HN 0.564 nan 8.360 nan 0.000 0.440 357 T N 0.081 114.674 114.554 0.066 0.000 2.884 357 T HA 0.176 4.527 4.350 0.000 0.000 0.298 357 T C 0.367 175.089 174.700 0.037 0.000 0.998 357 T CA -0.869 61.257 62.100 0.044 0.000 1.124 357 T CB 0.307 69.193 68.868 0.031 0.000 0.931 357 T HN 0.233 nan 8.240 nan 0.000 0.531 358 N N 2.131 120.846 118.700 0.026 0.000 2.458 358 N HA 0.061 4.801 4.740 0.000 0.000 0.258 358 N C 1.203 176.718 175.510 0.008 0.000 1.219 358 N CA -0.194 52.866 53.050 0.017 0.000 0.902 358 N CB 1.293 39.784 38.487 0.008 0.000 1.076 358 N HN 0.508 nan 8.380 nan 0.000 0.455 359 V N 2.597 122.519 119.914 0.014 0.000 2.599 359 V HA 0.016 4.136 4.120 0.000 0.000 0.245 359 V C 1.105 177.206 176.094 0.011 0.000 1.046 359 V CA 0.803 63.110 62.300 0.012 0.000 1.065 359 V CB -0.125 31.707 31.823 0.016 0.000 0.703 359 V HN 0.470 nan 8.190 nan 0.000 0.464 360 L N 0.589 121.823 121.223 0.018 0.000 2.395 360 L HA 0.543 4.883 4.340 0.000 0.000 0.269 360 L C 1.002 177.876 176.870 0.008 0.000 1.133 360 L CA 0.155 55.016 54.840 0.034 0.000 0.812 360 L CB 0.309 42.399 42.059 0.053 0.000 1.125 360 L HN 0.224 nan 8.230 nan 0.000 0.452 361 G N 0.285 109.095 108.800 0.016 0.000 2.580 361 G HA2 0.411 4.372 3.960 0.000 0.000 0.278 361 G HA3 0.411 4.372 3.960 0.000 0.000 0.278 361 G C -0.224 174.639 174.900 -0.061 0.000 1.212 361 G CA -0.363 44.629 45.100 -0.179 0.000 0.939 361 G HN 0.684 nan 8.290 nan 0.000 0.513 362 F N -2.314 117.523 119.950 -0.188 0.000 2.926 362 F HA -0.196 4.331 4.527 0.000 0.000 0.288 362 F C 1.458 177.089 175.800 -0.280 0.000 0.756 362 F CA 1.166 58.928 58.000 -0.397 0.000 1.292 362 F CB -1.528 37.092 39.000 -0.634 0.000 1.482 362 F HN 0.637 nan 8.300 nan 0.000 0.400 363 R N -0.602 119.876 120.500 -0.036 0.000 2.599 363 R HA 0.579 4.919 4.340 0.000 0.000 0.451 363 R C 0.568 176.883 176.300 0.026 0.000 0.988 363 R CA -0.101 56.015 56.100 0.027 0.000 1.085 363 R CB 0.606 30.938 30.300 0.053 0.000 1.452 363 R HN 0.920 nan 8.270 nan 0.000 0.596 364 G N 2.123 110.917 108.800 -0.009 0.000 2.730 364 G HA2 -0.189 3.772 3.960 0.000 0.000 0.686 364 G HA3 -0.189 3.772 3.960 0.000 0.000 0.686 364 G C -1.920 172.976 174.900 -0.006 0.000 1.343 364 G CA -0.456 44.650 45.100 0.010 0.000 0.826 364 G HN 0.064 nan 8.290 nan 0.000 0.582 365 P HA -0.027 nan 4.420 nan 0.000 0.219 365 P C 0.779 178.090 177.300 0.017 0.000 1.150 365 P CA 1.090 64.187 63.100 -0.004 0.000 0.814 365 P CB 0.245 31.943 31.700 -0.004 0.000 0.787 366 R N 0.007 120.531 120.500 0.040 0.000 2.686 366 R HA 0.408 4.748 4.340 0.000 0.000 0.286 366 R C 0.305 176.651 176.300 0.077 0.000 0.969 366 R CA -0.805 55.338 56.100 0.071 0.000 0.898 366 R CB 2.311 32.671 30.300 0.099 0.000 1.183 366 R HN 0.065 nan 8.270 nan 0.000 0.456 367 R N 3.359 123.900 120.500 0.069 0.000 2.486 367 R HA 0.546 4.886 4.340 0.000 0.000 0.286 367 R C -0.491 175.803 176.300 -0.011 0.000 0.999 367 R CA -0.722 55.401 56.100 0.039 0.000 0.993 367 R CB 1.331 31.654 30.300 0.037 0.000 1.084 367 R HN 0.593 nan 8.270 nan 0.000 0.487 368 M N 0.843 120.378 119.600 -0.108 0.000 2.393 368 M HA 0.456 4.937 4.480 0.000 0.000 0.316 368 M C -1.587 174.529 176.300 -0.307 0.000 1.087 368 M CA -0.493 54.598 55.300 -0.348 0.000 0.937 368 M CB 2.731 34.963 32.600 -0.614 0.000 1.668 368 M HN 0.547 nan 8.290 nan 0.000 0.438 369 T N 2.782 117.084 114.554 -0.421 0.000 2.829 369 T HA 0.661 5.011 4.350 0.000 0.000 0.280 369 T C -0.758 173.620 174.700 -0.536 0.000 0.999 369 T CA -0.553 61.284 62.100 -0.438 0.000 0.983 369 T CB 1.951 70.606 68.868 -0.355 0.000 0.968 369 T HN 0.580 nan 8.240 nan 0.000 0.446 370 V N 4.730 124.351 119.914 -0.487 0.000 2.444 370 V HA 0.490 4.611 4.120 0.000 0.000 0.294 370 V C -0.667 175.232 176.094 -0.324 0.000 1.022 370 V CA -0.935 61.124 62.300 -0.401 0.000 0.850 370 V CB 1.544 33.160 31.823 -0.344 0.000 0.992 370 V HN 0.729 nan 8.190 nan 0.000 0.426 371 I N 6.557 126.964 120.570 -0.272 0.000 2.378 371 I HA 0.591 4.761 4.170 0.000 0.000 0.291 371 I C -0.078 175.947 176.117 -0.152 0.000 0.992 371 I CA -0.352 60.843 61.300 -0.175 0.000 1.154 371 I CB 1.446 39.375 38.000 -0.120 0.000 1.315 371 I HN 0.656 nan 8.210 nan 0.000 0.448 372 I N 4.347 124.847 120.570 -0.116 0.000 2.934 372 I HA 0.711 4.881 4.170 0.000 0.000 0.306 372 I C -2.863 173.209 176.117 -0.075 0.000 1.110 372 I CA -2.604 58.631 61.300 -0.108 0.000 1.019 372 I CB 2.335 40.262 38.000 -0.121 0.000 1.227 372 I HN 0.154 nan 8.210 nan 0.000 0.434 373 P HA 0.179 nan 4.420 nan 0.000 0.269 373 P C 0.067 177.337 177.300 -0.050 0.000 1.215 373 P CA 0.089 63.159 63.100 -0.050 0.000 0.780 373 P CB 0.511 32.183 31.700 -0.046 0.000 0.898 374 G N 1.803 110.585 108.800 -0.029 0.000 2.651 374 G HA2 0.467 4.427 3.960 0.000 0.000 0.260 374 G HA3 0.467 4.427 3.960 0.000 0.000 0.260 374 G C -0.533 174.353 174.900 -0.023 0.000 1.216 374 G CA -0.393 44.693 45.100 -0.023 0.000 0.913 374 G HN 0.301 nan 8.290 nan 0.000 0.535 375 M N 0.133 119.728 119.600 -0.008 0.000 2.598 375 M HA 0.389 4.869 4.480 0.000 0.000 0.317 375 M C 0.493 176.814 176.300 0.035 0.000 1.179 375 M CA -0.939 54.371 55.300 0.017 0.000 0.936 375 M CB 1.562 34.190 32.600 0.047 0.000 1.713 375 M HN 0.672 nan 8.290 nan 0.000 0.460 376 S N 0.905 116.631 115.700 0.043 0.000 2.713 376 S HA 0.643 5.113 4.470 0.000 0.000 0.277 376 S C 1.130 175.754 174.600 0.040 0.000 1.168 376 S CA -0.018 58.202 58.200 0.033 0.000 0.994 376 S CB 0.986 64.202 63.200 0.027 0.000 1.054 376 S HN 0.744 nan 8.310 nan 0.000 0.555 377 A N 0.151 122.986 122.820 0.024 0.000 2.024 377 A HA -0.007 4.313 4.320 0.000 0.000 0.220 377 A C 1.613 179.207 177.584 0.015 0.000 1.164 377 A CA 1.623 53.670 52.037 0.016 0.000 0.643 377 A CB -0.930 18.074 19.000 0.008 0.000 0.806 377 A HN 0.869 nan 8.150 nan 0.000 0.451 378 E N 0.325 120.538 120.200 0.022 0.000 2.394 378 E HA 0.102 4.452 4.350 0.000 0.000 0.191 378 E C -0.306 176.317 176.600 0.038 0.000 1.044 378 E CA -0.169 56.242 56.400 0.019 0.000 0.939 378 E CB -0.133 29.577 29.700 0.016 0.000 1.089 378 E HN 0.483 nan 8.360 nan 0.000 0.456 379 N N 1.799 120.540 118.700 0.069 0.000 2.727 379 N HA -0.181 4.560 4.740 0.000 0.000 0.249 379 N C -0.820 174.795 175.510 0.175 0.000 1.048 379 N CA 0.988 54.136 53.050 0.162 0.000 0.714 379 N CB -0.812 37.712 38.487 0.062 0.000 0.959 379 N HN 0.329 nan 8.380 nan 0.000 0.544 380 E N 0.108 120.368 120.200 0.099 0.000 2.263 380 E HA 0.354 4.705 4.350 0.000 0.000 0.264 380 E C 0.494 177.113 176.600 0.032 0.000 0.923 380 E CA -0.766 55.670 56.400 0.059 0.000 0.802 380 E CB 1.729 31.450 29.700 0.035 0.000 1.228 380 E HN 0.093 nan 8.360 nan 0.000 0.417 381 R N 0.305 120.806 120.500 0.001 0.000 2.623 381 R HA 0.166 4.506 4.340 0.000 0.000 0.271 381 R C -0.238 176.057 176.300 -0.007 0.000 1.043 381 R CA -0.139 55.950 56.100 -0.019 0.000 1.083 381 R CB 0.446 30.724 30.300 -0.036 0.000 0.974 381 R HN 0.159 nan 8.270 nan 0.000 0.436 382 V N 6.521 126.430 119.914 -0.008 0.000 2.389 382 V HA 0.146 4.266 4.120 0.000 0.000 0.264 382 V C -1.842 174.249 176.094 -0.005 0.000 1.049 382 V CA -1.751 60.548 62.300 -0.002 0.000 0.932 382 V CB 0.805 32.629 31.823 0.002 0.000 1.011 382 V HN 0.686 nan 8.190 nan 0.000 0.475 383 P HA 0.233 nan 4.420 nan 0.000 0.269 383 P C -0.687 176.617 177.300 0.006 0.000 1.215 383 P CA -0.164 62.936 63.100 -0.000 0.000 0.780 383 P CB 0.532 32.235 31.700 0.004 0.000 0.898 384 I N 2.935 123.510 120.570 0.009 0.000 2.382 384 I HA 0.329 4.500 4.170 0.000 0.000 0.285 384 I C 0.547 176.686 176.117 0.036 0.000 1.007 384 I CA -0.171 61.140 61.300 0.018 0.000 1.142 384 I CB 0.911 38.917 38.000 0.011 0.000 1.289 384 I HN 0.383 nan 8.210 nan 0.000 0.453 385 R N 7.445 127.968 120.500 0.039 0.000 2.629 385 R HA 0.431 4.771 4.340 0.000 0.000 0.275 385 R C -2.649 173.680 176.300 0.048 0.000 1.719 385 R CA -1.268 54.861 56.100 0.049 0.000 1.472 385 R CB 1.061 31.382 30.300 0.035 0.000 1.237 385 R HN 0.248 nan 8.270 nan 0.000 0.589 386 P HA 0.090 nan 4.420 nan 0.000 0.265 386 P C -0.000 177.327 177.300 0.045 0.000 1.193 386 P CA -0.163 62.970 63.100 0.055 0.000 0.765 386 P CB 0.875 32.619 31.700 0.074 0.000 0.823 387 R N 1.623 122.146 120.500 0.039 0.000 2.240 387 R HA 0.077 4.417 4.340 0.000 0.000 0.203 387 R C 0.635 176.958 176.300 0.038 0.000 1.011 387 R CA 0.681 56.804 56.100 0.037 0.000 1.007 387 R CB -0.246 30.076 30.300 0.035 0.000 0.911 387 R HN 0.702 nan 8.270 nan 0.000 0.468 388 N N -3.772 114.949 118.700 0.036 0.000 3.378 388 N HA 0.187 4.928 4.740 0.000 0.000 0.294 388 N C 0.160 175.691 175.510 0.035 0.000 1.544 388 N CA -0.084 52.985 53.050 0.032 0.000 0.872 388 N CB -0.053 38.448 38.487 0.023 0.000 1.670 388 N HN -0.181 nan 8.380 nan 0.000 0.551 389 A N 0.208 123.046 122.820 0.030 0.000 1.917 389 A HA -0.175 4.145 4.320 0.000 0.000 0.219 389 A C 1.905 179.511 177.584 0.036 0.000 1.182 389 A CA 3.060 55.117 52.037 0.034 0.000 0.633 389 A CB -1.571 17.443 19.000 0.023 0.000 0.819 389 A HN 1.128 nan 8.150 nan 0.000 0.448 390 S N -1.392 114.324 115.700 0.027 0.000 2.603 390 S HA 0.056 4.527 4.470 0.000 0.000 0.229 390 S C 0.301 174.917 174.600 0.027 0.000 0.972 390 S CA 0.783 58.996 58.200 0.023 0.000 0.935 390 S CB -0.337 62.871 63.200 0.014 0.000 0.769 390 S HN 0.557 nan 8.310 nan 0.000 0.536 391 D N -1.221 119.201 120.400 0.036 0.000 2.552 391 D HA 0.742 5.382 4.640 0.000 0.000 0.239 391 D C -0.161 176.172 176.300 0.055 0.000 1.139 391 D CA 0.505 54.529 54.000 0.040 0.000 0.914 391 D CB 1.688 42.508 40.800 0.034 0.000 1.461 391 D HN 0.379 nan 8.370 nan 0.000 0.462 392 G N -0.133 108.699 108.800 0.053 0.000 2.361 392 G HA2 0.024 3.984 3.960 0.000 0.000 0.305 392 G HA3 0.024 3.984 3.960 0.000 0.000 0.305 392 G C 0.215 175.143 174.900 0.047 0.000 1.367 392 G CA -0.376 44.759 45.100 0.060 0.000 0.951 392 G HN 0.466 nan 8.290 nan 0.000 0.615 393 L N 0.008 121.245 121.223 0.023 0.000 2.056 393 L HA 0.074 4.414 4.340 0.000 0.000 0.207 393 L C 2.942 179.849 176.870 0.063 0.000 1.078 393 L CA 1.038 55.886 54.840 0.014 0.000 0.749 393 L CB -0.384 41.644 42.059 -0.050 0.000 0.901 393 L HN 0.491 nan 8.230 nan 0.000 0.433 394 L N -0.982 120.273 121.223 0.055 0.000 2.093 394 L HA -0.154 4.186 4.340 0.000 0.000 0.208 394 L C 2.504 179.506 176.870 0.221 0.000 1.085 394 L CA 0.625 55.544 54.840 0.133 0.000 0.755 394 L CB -0.401 41.697 42.059 0.066 0.000 0.904 394 L HN 0.067 nan 8.230 nan 0.000 0.435 395 V N -0.204 119.787 119.914 0.128 0.000 2.295 395 V HA -0.276 3.844 4.120 0.000 0.000 0.246 395 V C 2.582 178.723 176.094 0.077 0.000 1.049 395 V CA 1.703 64.058 62.300 0.093 0.000 1.024 395 V CB -0.664 31.195 31.823 0.059 0.000 0.648 395 V HN 0.413 nan 8.190 nan 0.000 0.447 396 R N -1.376 119.174 120.500 0.082 0.000 2.096 396 R HA -0.231 4.109 4.340 0.000 0.000 0.235 396 R C 2.130 178.478 176.300 0.081 0.000 1.127 396 R CA 2.074 58.211 56.100 0.062 0.000 0.968 396 R CB -0.455 29.879 30.300 0.057 0.000 0.861 396 R HN 0.696 nan 8.270 nan 0.000 0.440 397 W N 2.099 123.380 121.300 -0.031 0.000 2.354 397 W HA -0.259 4.401 4.660 0.001 0.000 0.315 397 W C 2.368 178.873 176.519 -0.024 0.000 1.206 397 W CA 1.735 59.059 57.345 -0.034 0.000 1.290 397 W CB -0.384 29.047 29.460 -0.050 0.000 1.152 397 W HN 0.014 nan 8.180 nan 0.000 0.489 398 Q N 0.793 120.520 119.800 -0.122 0.000 2.096 398 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 398 Q C 1.605 177.427 176.000 -0.296 0.000 0.982 398 Q CA 2.173 57.761 55.803 -0.358 0.000 0.850 398 Q CB -0.797 27.909 28.738 -0.053 0.000 0.901 398 Q HN 0.233 nan 8.270 nan 0.000 0.422 399 N N 0.580 119.188 118.700 -0.154 0.000 2.449 399 N HA -0.031 4.709 4.740 0.000 0.000 0.191 399 N C -0.531 174.900 175.510 -0.130 0.000 1.161 399 N CA 0.349 53.328 53.050 -0.119 0.000 0.863 399 N CB 0.339 38.791 38.487 -0.059 0.000 0.980 399 N HN 0.123 nan 8.380 nan 0.000 0.458 400 K N 0.273 120.558 120.400 -0.191 0.000 3.156 400 K HA -0.139 4.181 4.320 0.000 0.000 0.266 400 K C -0.286 176.271 176.600 -0.073 0.000 0.966 400 K CA 0.743 56.936 56.287 -0.157 0.000 0.719 400 K CB -2.775 29.623 32.500 -0.169 0.000 1.333 400 K HN 0.446 nan 8.250 nan 0.000 0.468 401 T N -1.890 112.638 114.554 -0.043 0.000 3.378 401 T HA 0.543 4.893 4.350 0.000 0.000 0.359 401 T C 0.925 175.629 174.700 0.007 0.000 1.815 401 T CA -0.743 61.348 62.100 -0.015 0.000 1.509 401 T CB 0.008 68.869 68.868 -0.012 0.000 1.049 401 T HN 0.203 nan 8.240 nan 0.000 0.705 402 L N 1.036 122.267 121.223 0.014 0.000 2.728 402 L HA 0.305 4.646 4.340 0.000 0.000 0.235 402 L C 2.369 179.254 176.870 0.026 0.000 1.197 402 L CA -0.186 54.673 54.840 0.031 0.000 0.992 402 L CB -0.250 41.839 42.059 0.050 0.000 1.263 402 L HN 0.589 nan 8.230 nan 0.000 0.484 403 E N 1.508 121.718 120.200 0.017 0.000 2.110 403 E HA -0.340 4.011 4.350 0.000 0.000 0.225 403 E C 1.487 178.098 176.600 0.019 0.000 1.063 403 E CA 2.296 58.706 56.400 0.016 0.000 0.906 403 E CB 0.040 29.746 29.700 0.010 0.000 0.795 403 E HN 0.466 nan 8.360 nan 0.000 0.479 404 S N -0.312 115.398 115.700 0.016 0.000 2.537 404 S HA 0.333 4.803 4.470 0.000 0.000 0.246 404 S C 0.375 174.982 174.600 0.011 0.000 1.036 404 S CA -0.663 57.545 58.200 0.014 0.000 1.041 404 S CB -0.078 63.128 63.200 0.010 0.000 0.799 404 S HN 0.130 nan 8.310 nan 0.000 0.456 405 L N 0.660 121.892 121.223 0.016 0.000 2.335 405 L HA 0.677 5.017 4.340 0.000 0.000 0.268 405 L C -0.272 176.608 176.870 0.017 0.000 1.016 405 L CA -1.383 53.461 54.840 0.008 0.000 0.805 405 L CB 1.460 43.525 42.059 0.010 0.000 1.311 405 L HN 0.212 nan 8.230 nan 0.000 0.456 406 I N 0.683 121.255 120.570 0.003 0.000 2.378 406 I HA 0.276 4.446 4.170 0.000 0.000 0.291 406 I C -0.337 175.773 176.117 -0.011 0.000 0.992 406 I CA -0.311 61.007 61.300 0.031 0.000 1.154 406 I CB 1.886 39.897 38.000 0.019 0.000 1.315 406 I HN 0.567 nan 8.210 nan 0.000 0.448 407 E N 7.442 127.632 120.200 -0.017 0.000 2.166 407 E HA 0.687 5.037 4.350 0.000 0.000 0.275 407 E C -1.654 174.777 176.600 -0.282 0.000 0.941 407 E CA -0.552 55.759 56.400 -0.149 0.000 0.784 407 E CB 1.463 31.108 29.700 -0.091 0.000 1.115 407 E HN 0.490 nan 8.360 nan 0.000 0.399 408 L N 3.295 124.264 121.223 -0.424 0.000 2.371 408 L HA 0.575 4.915 4.340 0.000 0.000 0.262 408 L C -0.976 175.480 176.870 -0.690 0.000 1.006 408 L CA -0.982 53.619 54.840 -0.397 0.000 0.818 408 L CB 2.122 44.072 42.059 -0.181 0.000 1.354 408 L HN 0.655 nan 8.230 nan 0.000 0.415 409 H N -0.572 118.430 119.070 -0.114 0.000 2.928 409 H HA 0.319 4.876 4.556 0.000 0.000 0.371 409 H C -0.785 174.488 175.328 -0.091 0.000 1.186 409 H CA -1.087 54.890 56.048 -0.117 0.000 1.134 409 H CB 1.092 30.803 29.762 -0.084 0.000 1.824 409 H HN 0.552 nan 8.280 nan 0.000 0.554 410 N N 1.243 119.953 118.700 0.016 0.000 2.492 410 N HA -0.037 4.703 4.740 0.000 0.000 0.260 410 N C -0.367 175.194 175.510 0.085 0.000 1.215 410 N CA -0.341 52.726 53.050 0.028 0.000 0.923 410 N CB 1.164 39.649 38.487 -0.004 0.000 1.092 410 N HN 0.558 nan 8.380 nan 0.000 0.448 411 K N 2.222 122.681 120.400 0.098 0.000 2.312 411 K HA 0.231 4.552 4.320 0.000 0.000 0.287 411 K C -2.165 174.496 176.600 0.103 0.000 1.062 411 K CA -1.466 54.875 56.287 0.089 0.000 0.934 411 K CB 0.494 33.036 32.500 0.070 0.000 1.027 411 K HN 0.485 nan 8.250 nan 0.000 0.478 412 P HA 0.167 nan 4.420 nan 0.000 0.275 412 P C -2.649 174.739 177.300 0.146 0.000 1.228 412 P CA -1.417 61.753 63.100 0.116 0.000 0.786 412 P CB 0.439 32.199 31.700 0.100 0.000 0.927 413 P HA 0.112 nan 4.420 nan 0.000 0.274 413 P C -0.679 176.793 177.300 0.287 0.000 1.237 413 P CA -0.050 63.185 63.100 0.226 0.000 0.793 413 P CB 0.640 32.505 31.700 0.276 0.000 0.977 414 V N 2.173 122.233 119.914 0.242 0.000 2.555 414 V HA 0.200 4.321 4.120 0.000 0.000 0.302 414 V C 0.146 176.345 176.094 0.175 0.000 1.038 414 V CA -0.881 61.557 62.300 0.230 0.000 0.887 414 V CB 1.807 33.704 31.823 0.124 0.000 0.991 414 V HN 0.673 nan 8.190 nan 0.000 0.434 415 W N 5.434 126.715 121.300 -0.030 0.000 2.397 415 W HA 0.051 4.711 4.660 0.000 0.000 0.327 415 W C 0.339 176.746 176.519 -0.188 0.000 1.421 415 W CA 0.132 57.261 57.345 -0.361 0.000 1.288 415 W CB 0.279 29.506 29.460 -0.387 0.000 1.312 415 W HN 0.843 nan 8.180 nan 0.000 0.559 416 N N 4.219 122.367 118.700 -0.919 0.000 2.520 416 N HA -0.076 4.664 4.740 0.000 0.000 0.273 416 N C 0.998 176.066 175.510 -0.736 0.000 1.155 416 N CA -0.269 52.397 53.050 -0.641 0.000 0.967 416 N CB 0.895 39.064 38.487 -0.529 0.000 1.092 416 N HN 0.391 nan 8.380 nan 0.000 0.457 417 D N 3.091 123.328 120.400 -0.272 0.000 2.097 417 D HA -0.142 4.499 4.640 0.000 0.000 0.197 417 D C 0.196 176.496 176.300 0.001 0.000 0.984 417 D CA 1.650 55.623 54.000 -0.045 0.000 0.826 417 D CB 0.029 40.830 40.800 0.001 0.000 0.973 417 D HN 0.665 nan 8.370 nan 0.000 0.460 418 D N -0.206 120.145 120.400 -0.081 0.000 2.470 418 D HA 0.013 4.653 4.640 0.000 0.000 0.238 418 D C 0.130 176.375 176.300 -0.092 0.000 1.054 418 D CA 0.187 54.166 54.000 -0.035 0.000 0.896 418 D CB 0.236 41.022 40.800 -0.024 0.000 1.118 418 D HN -0.027 nan 8.370 nan 0.000 0.497 419 S N 0.424 116.007 115.700 -0.194 0.000 2.475 419 S HA 0.564 5.035 4.470 0.000 0.000 0.281 419 S C 0.723 175.042 174.600 -0.468 0.000 1.198 419 S CA -0.865 57.197 58.200 -0.230 0.000 1.063 419 S CB 1.514 64.607 63.200 -0.178 0.000 0.972 419 S HN 0.189 nan 8.310 nan 0.000 0.486 420 G N 1.502 110.067 108.800 -0.392 0.000 3.209 420 G HA2 0.425 4.385 3.960 0.000 0.000 0.274 420 G HA3 0.425 4.385 3.960 0.000 0.000 0.274 420 G C -0.192 174.292 174.900 -0.694 0.000 0.850 420 G CA -0.375 44.351 45.100 -0.623 0.000 1.907 420 G HN 0.642 nan 8.290 nan 0.000 0.591 421 S N 0.130 115.199 115.700 -1.052 0.000 2.546 421 S HA 0.574 5.045 4.470 0.000 0.000 0.274 421 S C -1.340 172.911 174.600 -0.582 0.000 1.121 421 S CA -0.636 57.270 58.200 -0.491 0.000 0.887 421 S CB 0.909 63.944 63.200 -0.276 0.000 1.094 421 S HN 0.302 nan 8.310 nan 0.000 0.474 422 Y N 2.214 122.536 120.300 0.038 0.000 2.477 422 Y HA 0.477 5.027 4.550 0.000 0.000 0.349 422 Y C 1.004 176.951 175.900 0.078 0.000 0.977 422 Y CA -0.144 58.034 58.100 0.130 0.000 1.214 422 Y CB 1.332 39.948 38.460 0.260 0.000 1.124 422 Y HN 0.557 nan 8.280 nan 0.000 0.521 423 T N 4.256 118.884 114.554 0.122 0.000 2.916 423 T HA 0.812 5.162 4.350 0.000 0.000 0.292 423 T C -1.192 173.582 174.700 0.124 0.000 1.064 423 T CA -0.669 61.498 62.100 0.113 0.000 1.011 423 T CB 0.787 69.670 68.868 0.025 0.000 1.152 423 T HN 0.503 nan 8.240 nan 0.000 0.510 424 L N 2.893 124.213 121.223 0.162 0.000 2.370 424 L HA 0.546 4.887 4.340 0.000 0.000 0.266 424 L C -0.331 176.583 176.870 0.073 0.000 1.002 424 L CA -1.273 53.609 54.840 0.070 0.000 0.818 424 L CB 2.085 44.136 42.059 -0.013 0.000 1.325 424 L HN 0.567 nan 8.230 nan 0.000 0.418 425 N N 1.425 120.101 118.700 -0.041 0.000 2.406 425 N HA 0.205 4.946 4.740 0.000 0.000 0.251 425 N C -0.050 175.392 175.510 -0.113 0.000 1.069 425 N CA 0.041 53.087 53.050 -0.007 0.000 0.947 425 N CB 0.496 38.971 38.487 -0.020 0.000 1.111 425 N HN 0.418 nan 8.380 nan 0.000 0.497 426 F N 1.737 121.686 119.950 -0.001 0.000 2.773 426 F HA 0.152 4.680 4.527 0.000 0.000 0.304 426 F C 0.956 176.749 175.800 -0.013 0.000 1.129 426 F CA -0.083 57.913 58.000 -0.007 0.000 1.378 426 F CB 0.185 39.174 39.000 -0.018 0.000 1.095 426 F HN 0.369 nan 8.300 nan 0.000 0.565 427 Q N 0.276 120.130 119.800 0.089 0.000 2.453 427 Q HA -0.249 4.091 4.340 0.000 0.000 0.294 427 Q C 1.393 177.426 176.000 0.054 0.000 1.295 427 Q CA 0.971 56.802 55.803 0.047 0.000 0.853 427 Q CB -2.202 26.545 28.738 0.015 0.000 1.193 427 Q HN 0.777 nan 8.270 nan 0.000 0.461 428 G N -0.259 108.581 108.800 0.067 0.000 2.179 428 G HA2 -0.353 3.608 3.960 0.000 0.000 0.260 428 G HA3 -0.353 3.608 3.960 0.000 0.000 0.260 428 G C 0.707 175.628 174.900 0.036 0.000 0.977 428 G CA 0.467 45.592 45.100 0.042 0.000 0.641 428 G HN 0.326 nan 8.290 nan 0.000 0.533 429 R N -0.435 120.109 120.500 0.073 0.000 2.317 429 R HA 0.340 4.681 4.340 0.000 0.000 0.208 429 R C 0.528 176.820 176.300 -0.013 0.000 0.914 429 R CA 0.300 56.432 56.100 0.053 0.000 1.060 429 R CB 0.480 30.841 30.300 0.102 0.000 1.015 429 R HN 0.390 nan 8.270 nan 0.000 0.498 430 V N 0.463 120.343 119.914 -0.057 0.000 2.555 430 V HA 0.217 4.337 4.120 0.000 0.000 0.302 430 V C 0.722 176.735 176.094 -0.135 0.000 1.038 430 V CA -0.207 61.979 62.300 -0.190 0.000 0.887 430 V CB 2.144 33.726 31.823 -0.401 0.000 0.991 430 V HN 0.095 nan 8.190 nan 0.000 0.434 431 T N 2.576 117.040 114.554 -0.150 0.000 2.978 431 T HA 0.182 4.532 4.350 0.000 0.000 0.248 431 T C 0.328 174.953 174.700 -0.125 0.000 1.018 431 T CA 0.297 62.327 62.100 -0.117 0.000 1.026 431 T CB 0.235 69.039 68.868 -0.107 0.000 1.032 431 T HN 0.652 nan 8.240 nan 0.000 0.485 432 Q N 0.957 120.660 119.800 -0.162 0.000 2.353 432 Q HA 0.722 5.062 4.340 0.000 0.000 0.268 432 Q C -0.903 175.002 176.000 -0.159 0.000 1.045 432 Q CA -0.782 54.936 55.803 -0.142 0.000 0.811 432 Q CB 2.259 30.911 28.738 -0.143 0.000 1.305 432 Q HN 0.306 nan 8.270 nan 0.000 0.447 433 A N 1.896 124.646 122.820 -0.117 0.000 2.498 433 A HA 0.404 4.724 4.320 0.000 0.000 0.239 433 A C 0.007 177.536 177.584 -0.091 0.000 1.068 433 A CA 0.262 52.234 52.037 -0.108 0.000 0.766 433 A CB 0.560 19.526 19.000 -0.058 0.000 1.003 433 A HN 0.571 nan 8.150 nan 0.000 0.497 434 S N 1.106 116.753 115.700 -0.087 0.000 2.560 434 S HA 0.237 4.707 4.470 0.000 0.000 0.283 434 S C 0.197 174.791 174.600 -0.010 0.000 1.141 434 S CA 0.082 58.256 58.200 -0.043 0.000 0.902 434 S CB 1.266 64.435 63.200 -0.051 0.000 1.104 434 S HN 1.505 nan 8.310 nan 0.000 0.454 435 V N 4.533 124.461 119.914 0.023 0.000 2.867 435 V HA -0.008 4.112 4.120 0.000 0.000 0.260 435 V C 1.466 177.613 176.094 0.088 0.000 1.099 435 V CA 1.693 64.022 62.300 0.049 0.000 1.122 435 V CB -0.382 31.462 31.823 0.036 0.000 0.708 435 V HN 0.751 nan 8.190 nan 0.000 0.490 436 K N 0.295 120.745 120.400 0.084 0.000 2.374 436 K HA 0.181 4.501 4.320 0.000 0.000 0.196 436 K C 0.354 177.087 176.600 0.221 0.000 1.023 436 K CA -0.187 56.197 56.287 0.162 0.000 1.103 436 K CB -0.336 32.219 32.500 0.091 0.000 0.848 436 K HN 0.445 nan 8.250 nan 0.000 0.528 437 N N 2.148 120.883 118.700 0.060 0.000 2.458 437 N HA 0.086 4.827 4.740 0.000 0.000 0.258 437 N C -0.107 175.598 175.510 0.326 0.000 1.219 437 N CA 0.279 53.311 53.050 -0.030 0.000 0.902 437 N CB 0.172 38.429 38.487 -0.384 0.000 1.076 437 N HN 0.016 nan 8.380 nan 0.000 0.455 438 F N -1.576 118.627 119.950 0.421 0.000 2.693 438 F HA 0.453 4.980 4.527 0.000 0.000 0.309 438 F C -1.214 174.768 175.800 0.303 0.000 1.129 438 F CA -1.138 57.077 58.000 0.358 0.000 0.948 438 F CB 1.171 40.298 39.000 0.213 0.000 1.315 438 F HN 0.231 nan 8.300 nan 0.000 0.447 439 Q N 2.796 122.864 119.800 0.447 0.000 2.340 439 Q HA 0.628 4.969 4.340 0.000 0.000 0.268 439 Q C -1.339 174.808 176.000 0.246 0.000 1.031 439 Q CA -1.022 54.919 55.803 0.231 0.000 0.804 439 Q CB 2.940 31.659 28.738 -0.032 0.000 1.286 439 Q HN 0.512 nan 8.270 nan 0.000 0.448 440 I N 3.364 124.066 120.570 0.220 0.000 2.377 440 I HA 0.467 4.637 4.170 0.000 0.000 0.293 440 I C 0.071 176.240 176.117 0.087 0.000 0.987 440 I CA -0.727 60.633 61.300 0.099 0.000 1.185 440 I CB 1.181 39.214 38.000 0.054 0.000 1.341 440 I HN 0.436 nan 8.210 nan 0.000 0.455 441 V N 3.202 123.169 119.914 0.088 0.000 3.130 441 V HA 0.555 4.676 4.120 0.000 0.000 0.310 441 V C -0.459 175.726 176.094 0.151 0.000 1.158 441 V CA -0.831 61.552 62.300 0.138 0.000 1.029 441 V CB 2.342 34.244 31.823 0.132 0.000 1.057 441 V HN 0.769 nan 8.190 nan 0.000 0.436 442 H N 1.432 120.575 119.070 0.122 0.000 2.548 442 H HA 0.558 5.114 4.556 0.000 0.000 0.331 442 H C 1.176 176.574 175.328 0.117 0.000 1.093 442 H CA 0.420 56.532 56.048 0.107 0.000 1.367 442 H CB 2.185 31.993 29.762 0.077 0.000 1.455 442 H HN 1.052 nan 8.280 nan 0.000 0.519 443 A N 4.038 126.809 122.820 -0.082 0.000 2.032 443 A HA -0.203 4.117 4.320 0.000 0.000 0.221 443 A C 1.679 179.360 177.584 0.160 0.000 1.165 443 A CA 1.862 53.924 52.037 0.041 0.000 0.645 443 A CB -0.123 18.850 19.000 -0.044 0.000 0.807 443 A HN 0.734 nan 8.150 nan 0.000 0.453 444 D N -0.783 119.845 120.400 0.380 0.000 2.317 444 D HA 0.051 4.692 4.640 0.000 0.000 0.211 444 D C -0.149 176.240 176.300 0.148 0.000 0.966 444 D CA 0.819 54.966 54.000 0.245 0.000 0.876 444 D CB 0.169 41.103 40.800 0.224 0.000 0.927 444 D HN 0.381 nan 8.370 nan 0.000 0.519 445 D N -1.059 119.447 120.400 0.176 0.000 2.381 445 D HA 0.152 4.792 4.640 0.000 0.000 0.245 445 D C -2.182 174.210 176.300 0.154 0.000 1.297 445 D CA -1.740 52.337 54.000 0.130 0.000 0.931 445 D CB 1.508 42.365 40.800 0.096 0.000 1.334 445 D HN -0.203 nan 8.370 nan 0.000 0.535 446 P HA 0.009 nan 4.420 nan 0.000 0.228 446 P C 0.364 177.718 177.300 0.091 0.000 1.151 446 P CA 0.755 63.915 63.100 0.100 0.000 0.770 446 P CB 0.448 32.192 31.700 0.074 0.000 0.786 447 D N -3.069 117.395 120.400 0.107 0.000 2.379 447 D HA 0.006 4.647 4.640 0.000 0.000 0.208 447 D C -0.020 176.356 176.300 0.127 0.000 1.065 447 D CA 0.044 54.097 54.000 0.089 0.000 0.848 447 D CB 0.036 40.882 40.800 0.076 0.000 0.949 447 D HN 0.228 nan 8.370 nan 0.000 0.509 448 Y N 2.406 122.727 120.300 0.036 0.000 2.434 448 Y HA 0.235 4.785 4.550 0.000 0.000 0.341 448 Y C -0.398 175.531 175.900 0.048 0.000 0.965 448 Y CA -0.892 57.233 58.100 0.041 0.000 1.205 448 Y CB 0.350 38.840 38.460 0.050 0.000 1.121 448 Y HN -0.240 nan 8.280 nan 0.000 0.507 449 I N 8.275 128.688 120.570 -0.261 0.000 2.291 449 I HA 0.045 4.215 4.170 0.000 0.000 0.292 449 I C 0.849 176.817 176.117 -0.248 0.000 1.064 449 I CA -0.094 61.106 61.300 -0.166 0.000 1.269 449 I CB 0.558 38.477 38.000 -0.136 0.000 1.418 449 I HN 0.591 nan 8.210 nan 0.000 0.485 450 V N 6.879 126.745 119.914 -0.081 0.000 2.488 450 V HA -0.009 4.112 4.120 0.000 0.000 0.246 450 V C 0.545 176.669 176.094 0.049 0.000 1.046 450 V CA 1.081 63.374 62.300 -0.011 0.000 1.053 450 V CB -0.156 31.739 31.823 0.119 0.000 0.679 450 V HN 0.579 nan 8.190 nan 0.000 0.458 451 L N 0.040 121.317 121.223 0.089 0.000 2.493 451 L HA 0.544 4.884 4.340 0.000 0.000 0.265 451 L C -0.958 176.029 176.870 0.196 0.000 0.954 451 L CA -0.176 54.764 54.840 0.167 0.000 0.844 451 L CB 2.069 44.255 42.059 0.211 0.000 1.302 451 L HN 0.189 nan 8.230 nan 0.000 0.405 452 Q N 3.384 123.273 119.800 0.148 0.000 2.337 452 Q HA 0.542 4.883 4.340 0.000 0.000 0.270 452 Q C -2.127 173.916 176.000 0.071 0.000 1.043 452 Q CA -0.632 55.233 55.803 0.104 0.000 0.794 452 Q CB 2.160 30.940 28.738 0.070 0.000 1.281 452 Q HN 0.593 nan 8.270 nan 0.000 0.446 453 F N 2.086 121.809 119.950 -0.378 0.000 2.536 453 F HA 0.768 5.295 4.527 0.000 0.000 0.322 453 F C -0.759 174.899 175.800 -0.237 0.000 1.144 453 F CA -0.457 57.265 58.000 -0.463 0.000 0.924 453 F CB 1.947 40.257 39.000 -1.150 0.000 1.181 453 F HN 0.513 nan 8.300 nan 0.000 0.438 454 G N 5.274 113.799 108.800 -0.459 0.000 2.662 454 G HA2 0.463 4.423 3.960 0.000 0.000 0.302 454 G HA3 0.463 4.423 3.960 0.000 0.000 0.302 454 G C -1.795 172.864 174.900 -0.403 0.000 1.389 454 G CA -1.077 43.777 45.100 -0.410 0.000 0.998 454 G HN 0.771 nan 8.290 nan 0.000 0.502 455 R N 0.867 121.142 120.500 -0.374 0.000 2.340 455 R HA 0.413 4.753 4.340 0.000 0.000 0.300 455 R C 1.027 177.113 176.300 -0.357 0.000 1.069 455 R CA -0.200 55.660 56.100 -0.401 0.000 0.984 455 R CB 1.230 31.333 30.300 -0.328 0.000 1.003 455 R HN 0.488 nan 8.270 nan 0.000 0.459 456 V N 0.343 120.015 119.914 -0.404 0.000 3.612 456 V HA 0.558 4.679 4.120 0.000 0.000 0.268 456 V C 0.254 176.202 176.094 -0.243 0.000 1.365 456 V CA 0.645 62.791 62.300 -0.257 0.000 1.044 456 V CB 0.234 31.958 31.823 -0.165 0.000 0.820 456 V HN 0.717 nan 8.190 nan 0.000 0.444 457 A N 0.023 122.639 122.820 -0.339 0.000 2.524 457 A HA 0.585 4.906 4.320 0.000 0.000 0.303 457 A C 0.752 178.168 177.584 -0.279 0.000 1.195 457 A CA 0.355 52.249 52.037 -0.238 0.000 0.651 457 A CB 0.762 19.670 19.000 -0.153 0.000 1.323 457 A HN 0.085 nan 8.150 nan 0.000 0.479 458 E N -0.524 119.587 120.200 -0.148 0.000 2.085 458 E HA -0.207 4.143 4.350 0.000 0.000 0.194 458 E C -0.240 176.324 176.600 -0.061 0.000 0.994 458 E CA 1.805 58.155 56.400 -0.083 0.000 0.801 458 E CB 0.028 29.716 29.700 -0.019 0.000 0.743 458 E HN 0.520 nan 8.360 nan 0.000 0.453 459 D N -0.588 119.778 120.400 -0.057 0.000 2.623 459 D HA 0.300 4.940 4.640 0.000 0.000 0.252 459 D C -1.035 175.311 176.300 0.076 0.000 1.294 459 D CA 0.091 54.140 54.000 0.083 0.000 0.824 459 D CB 1.231 42.100 40.800 0.116 0.000 1.070 459 D HN 0.129 nan 8.370 nan 0.000 0.487 460 A N 0.334 122.994 122.820 -0.267 0.000 2.449 460 A HA 0.758 5.079 4.320 0.000 0.000 0.302 460 A C -1.309 175.908 177.584 -0.611 0.000 1.048 460 A CA -0.534 51.414 52.037 -0.148 0.000 0.708 460 A CB 1.455 20.416 19.000 -0.065 0.000 1.274 460 A HN 0.016 nan 8.150 nan 0.000 0.410 461 F N 0.203 120.193 119.950 0.068 0.000 2.588 461 F HA 0.564 5.092 4.527 0.000 0.000 0.310 461 F C 0.808 176.613 175.800 0.008 0.000 1.082 461 F CA -0.440 57.516 58.000 -0.073 0.000 0.929 461 F CB 2.512 41.434 39.000 -0.129 0.000 1.254 461 F HN 0.609 nan 8.300 nan 0.000 0.455 462 T N 0.516 115.125 114.554 0.093 0.000 2.897 462 T HA 0.623 4.973 4.350 0.000 0.000 0.294 462 T C -1.046 173.785 174.700 0.219 0.000 1.004 462 T CA -0.480 61.700 62.100 0.133 0.000 1.106 462 T CB 1.426 70.334 68.868 0.067 0.000 0.949 462 T HN 0.517 nan 8.240 nan 0.000 0.520 463 L N 2.549 123.935 121.223 0.271 0.000 2.504 463 L HA 0.530 4.870 4.340 0.000 0.000 0.265 463 L C -1.878 175.149 176.870 0.262 0.000 0.975 463 L CA -0.402 54.631 54.840 0.321 0.000 0.864 463 L CB 1.723 44.019 42.059 0.395 0.000 1.212 463 L HN 0.711 nan 8.230 nan 0.000 0.416 464 D N 4.599 125.125 120.400 0.211 0.000 2.492 464 D HA 0.457 5.098 4.640 0.000 0.000 0.248 464 D C -1.176 175.222 176.300 0.162 0.000 1.101 464 D CA 0.271 54.350 54.000 0.131 0.000 0.840 464 D CB 1.543 42.382 40.800 0.064 0.000 1.209 464 D HN 0.409 nan 8.370 nan 0.000 0.524 465 Y N -0.804 119.519 120.300 0.038 0.000 2.536 465 Y HA 0.751 5.301 4.550 0.000 0.000 0.347 465 Y C -0.386 175.513 175.900 -0.001 0.000 1.000 465 Y CA -1.128 56.981 58.100 0.015 0.000 1.051 465 Y CB 1.706 40.178 38.460 0.019 0.000 1.259 465 Y HN 0.044 nan 8.280 nan 0.000 0.468 466 R N 1.138 121.700 120.500 0.104 0.000 2.912 466 R HA 0.287 4.628 4.340 0.000 0.000 0.262 466 R C -1.558 174.885 176.300 0.238 0.000 1.057 466 R CA -1.394 54.752 56.100 0.076 0.000 0.981 466 R CB 1.804 32.036 30.300 -0.114 0.000 1.201 466 R HN 0.845 nan 8.270 nan 0.000 0.484 467 Y N 3.645 124.050 120.300 0.174 0.000 2.904 467 Y HA -0.045 4.505 4.550 0.000 0.000 0.336 467 Y C -1.405 174.635 175.900 0.234 0.000 1.263 467 Y CA -0.462 57.746 58.100 0.179 0.000 1.547 467 Y CB 0.671 39.217 38.460 0.143 0.000 1.272 467 Y HN 0.413 nan 8.280 nan 0.000 0.596 468 P HA 0.062 nan 4.420 nan 0.000 0.262 468 P C -0.458 176.635 177.300 -0.344 0.000 1.304 468 P CA 0.404 62.922 63.100 -0.971 0.000 0.859 468 P CB 0.188 31.314 31.700 -0.956 0.000 1.310 469 L N 0.899 122.059 121.223 -0.105 0.000 2.439 469 L HA 0.148 4.488 4.340 0.000 0.000 0.269 469 L C 1.447 178.282 176.870 -0.058 0.000 1.179 469 L CA -0.561 54.229 54.840 -0.083 0.000 0.828 469 L CB 0.255 42.285 42.059 -0.049 0.000 1.106 469 L HN 0.131 nan 8.230 nan 0.000 0.467 470 C N 0.313 119.481 119.300 -0.220 0.000 2.354 470 C HA 0.721 5.181 4.460 0.000 0.000 0.381 470 C C 1.630 176.172 174.990 -0.747 0.000 1.240 470 C CA -0.258 58.566 59.018 -0.323 0.000 2.089 470 C CB 0.892 28.499 27.740 -0.221 0.000 2.234 470 C HN 0.948 nan 8.230 nan 0.000 0.544 471 A N 0.085 122.479 122.820 -0.711 0.000 1.933 471 A HA -0.049 4.271 4.320 0.000 0.000 0.218 471 A C 1.965 179.350 177.584 -0.332 0.000 1.175 471 A CA 1.845 53.485 52.037 -0.662 0.000 0.628 471 A CB -0.771 18.111 19.000 -0.197 0.000 0.814 471 A HN 1.084 nan 8.150 nan 0.000 0.444 472 L N -0.046 121.042 121.223 -0.226 0.000 1.994 472 L HA -0.205 4.135 4.340 0.000 0.000 0.208 472 L C 2.460 179.258 176.870 -0.120 0.000 1.071 472 L CA 2.426 57.204 54.840 -0.104 0.000 0.745 472 L CB -0.996 41.007 42.059 -0.092 0.000 0.892 472 L HN 0.520 nan 8.230 nan 0.000 0.431 473 Q N -0.715 118.967 119.800 -0.196 0.000 2.050 473 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 473 Q C 2.270 178.147 176.000 -0.205 0.000 0.980 473 Q CA 1.828 57.514 55.803 -0.197 0.000 0.840 473 Q CB -0.451 28.166 28.738 -0.202 0.000 0.898 473 Q HN 0.682 nan 8.270 nan 0.000 0.424 474 A N 0.669 123.328 122.820 -0.269 0.000 1.883 474 A HA -0.230 4.091 4.320 0.000 0.000 0.217 474 A C 1.910 179.446 177.584 -0.081 0.000 1.186 474 A CA 1.448 53.369 52.037 -0.193 0.000 0.624 474 A CB -0.902 17.899 19.000 -0.332 0.000 0.822 474 A HN 0.437 nan 8.150 nan 0.000 0.444 475 F N 0.883 120.696 119.950 -0.228 0.000 2.095 475 F HA -0.105 4.423 4.527 0.001 0.000 0.298 475 F C 2.592 178.230 175.800 -0.270 0.000 1.104 475 F CA 1.108 58.988 58.000 -0.200 0.000 1.232 475 F CB -0.714 38.186 39.000 -0.166 0.000 0.987 475 F HN 0.250 nan 8.300 nan 0.000 0.475 476 A N 0.318 122.971 122.820 -0.279 0.000 1.898 476 A HA -0.126 4.194 4.320 0.000 0.000 0.216 476 A C 2.311 179.615 177.584 -0.466 0.000 1.181 476 A CA 1.810 53.589 52.037 -0.429 0.000 0.620 476 A CB -1.188 17.656 19.000 -0.260 0.000 0.819 476 A HN 0.457 nan 8.150 nan 0.000 0.442 477 I N -0.067 120.291 120.570 -0.353 0.000 2.208 477 I HA -0.301 3.869 4.170 0.000 0.000 0.245 477 I C 2.958 178.838 176.117 -0.395 0.000 1.097 477 I CA 1.151 62.237 61.300 -0.357 0.000 1.363 477 I CB -0.311 37.535 38.000 -0.257 0.000 1.051 477 I HN 0.345 nan 8.210 nan 0.000 0.413 478 A N 0.806 123.381 122.820 -0.407 0.000 1.902 478 A HA -0.164 4.157 4.320 0.000 0.000 0.217 478 A C 2.308 179.486 177.584 -0.676 0.000 1.181 478 A CA 1.435 53.067 52.037 -0.676 0.000 0.623 478 A CB -0.894 17.640 19.000 -0.776 0.000 0.818 478 A HN 0.401 nan 8.150 nan 0.000 0.443 479 L N 0.543 121.325 121.223 -0.736 0.000 2.131 479 L HA -0.183 4.158 4.340 0.000 0.000 0.210 479 L C 2.882 179.332 176.870 -0.700 0.000 1.092 479 L CA 1.562 55.889 54.840 -0.855 0.000 0.759 479 L CB -0.558 40.648 42.059 -1.421 0.000 0.903 479 L HN 0.628 nan 8.230 nan 0.000 0.435 480 S N -1.053 114.198 115.700 -0.748 0.000 2.507 480 S HA -0.132 4.338 4.470 0.000 0.000 0.235 480 S C 2.021 176.212 174.600 -0.683 0.000 0.988 480 S CA 0.948 58.560 58.200 -0.981 0.000 0.944 480 S CB -0.375 62.031 63.200 -1.323 0.000 0.762 480 S HN 0.543 nan 8.310 nan 0.000 0.526 481 S N 0.070 115.478 115.700 -0.486 0.000 2.496 481 S HA 0.249 4.719 4.470 0.000 0.000 0.224 481 S C 0.305 174.642 174.600 -0.438 0.000 0.996 481 S CA -0.607 57.329 58.200 -0.440 0.000 0.927 481 S CB -0.740 62.285 63.200 -0.293 0.000 0.774 481 S HN 0.388 nan 8.310 nan 0.000 0.524 482 F N 3.293 123.090 119.950 -0.256 0.000 2.450 482 F HA 0.347 4.874 4.527 0.001 0.000 0.339 482 F C 1.087 176.864 175.800 -0.039 0.000 1.146 482 F CA -0.594 57.348 58.000 -0.097 0.000 1.267 482 F CB 0.360 39.325 39.000 -0.059 0.000 1.178 482 F HN 0.096 nan 8.300 nan 0.000 0.585 483 D N 0.000 120.520 120.400 0.201 0.000 6.856 483 D HA 0.000 4.640 4.640 0.000 0.000 0.175 483 D CA 0.000 54.080 54.000 0.133 0.000 0.868 483 D CB 0.000 40.861 40.800 0.102 0.000 0.688 483 D HN 0.000 nan 8.370 nan 0.000 0.683