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 1fch_1_A DATA FIRST_RESID 280 DATA SEQUENCE SATYDKGYQF EEENPLRDHP QPFEEGLRRL QEGDLPNAVL LFEAAVQQDP DATA SEQUENCE KHMEAWQYLG TTQAENEQEL LAISALRRCL ELKPDNQTAL MALAVSFTNE DATA SEQUENCE SLQRQACEIL RDWLRYTPAY AHLVTXXXXX XXXXXXXXXX RILGSLLSDS DATA SEQUENCE LFLEVKELFL AAVRLDPTSI DPDVQCGLGV LFNLSGEYDK AVDCFTAALS DATA SEQUENCE VRPNDYLLWN KLGATLANGN QSEEAVAAYR RALELQPGYI RSRYNLGISC DATA SEQUENCE INLGAHREAV EHFLEALNMQ RKSXXXXXXG GAMSENIWST LRLALSMLGQ DATA SEQUENCE SDAYGAADAR DLSTLLTMFG LPQ 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 280 S HA 0.000 nan 4.470 nan 0.000 0.327 280 S C 0.000 174.318 174.600 -0.470 0.000 1.055 280 S CA 0.000 58.060 58.200 -0.233 0.000 1.107 280 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 281 A N 2.407 125.073 122.820 -0.257 0.000 2.252 281 A HA 0.182 4.502 4.320 -0.001 0.000 0.207 281 A C 1.685 179.163 177.584 -0.176 0.000 1.194 281 A CA 1.308 53.210 52.037 -0.226 0.000 0.809 281 A CB -1.062 17.865 19.000 -0.121 0.000 0.814 281 A HN 1.277 nan 8.150 nan 0.000 0.482 282 T N -3.515 110.948 114.554 -0.152 0.000 3.085 282 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 282 T C 1.078 175.834 174.700 0.093 0.000 1.127 282 T CA 1.263 63.363 62.100 0.001 0.000 1.103 282 T CB -0.521 68.400 68.868 0.088 0.000 0.921 282 T HN 0.883 nan 8.240 nan 0.000 0.510 283 Y N -1.813 118.515 120.300 0.047 0.000 2.590 283 Y HA 0.511 5.060 4.550 -0.001 0.000 0.263 283 Y C 0.966 176.908 175.900 0.071 0.000 1.069 283 Y CA -0.913 57.231 58.100 0.074 0.000 1.242 283 Y CB 0.012 38.562 38.460 0.149 0.000 1.357 283 Y HN -0.063 nan 8.280 nan 0.000 0.556 284 D N 2.195 122.386 120.400 -0.349 0.000 2.269 284 D HA -0.007 4.632 4.640 -0.001 0.000 0.208 284 D C 1.225 177.488 176.300 -0.062 0.000 0.963 284 D CA 1.366 55.244 54.000 -0.204 0.000 0.864 284 D CB -0.047 40.591 40.800 -0.271 0.000 0.936 284 D HN 0.522 nan 8.370 nan 0.000 0.505 285 K N 1.342 121.709 120.400 -0.054 0.000 2.611 285 K HA 0.218 4.538 4.320 -0.001 0.000 0.280 285 K C 0.839 177.433 176.600 -0.011 0.000 0.964 285 K CA 0.802 57.071 56.287 -0.030 0.000 1.029 285 K CB -0.440 32.040 32.500 -0.032 0.000 0.862 285 K HN 0.157 nan 8.250 nan 0.000 0.501 286 G N -0.708 108.087 108.800 -0.007 0.000 2.562 286 G HA2 0.422 4.382 3.960 -0.001 0.000 0.275 286 G HA3 0.422 4.382 3.960 -0.001 0.000 0.275 286 G C -0.417 174.480 174.900 -0.004 0.000 1.196 286 G CA -0.457 44.653 45.100 0.017 0.000 0.908 286 G HN 0.790 nan 8.290 nan 0.000 0.524 287 Y N -0.046 120.200 120.300 -0.089 0.000 2.569 287 Y HA 0.378 4.928 4.550 -0.001 0.000 0.332 287 Y C 0.847 176.534 175.900 -0.354 0.000 1.120 287 Y CA 0.697 58.670 58.100 -0.212 0.000 1.416 287 Y CB 0.266 38.583 38.460 -0.239 0.000 1.210 287 Y HN 0.626 nan 8.280 nan 0.000 0.528 288 Q N 7.459 126.892 119.800 -0.612 0.000 2.406 288 Q HA 0.336 4.675 4.340 -0.001 0.000 0.242 288 Q C -1.089 174.745 176.000 -0.278 0.000 1.036 288 Q CA -0.552 55.068 55.803 -0.306 0.000 0.904 288 Q CB -0.372 28.239 28.738 -0.212 0.000 1.244 288 Q HN 0.718 nan 8.270 nan 0.000 0.478 289 F N 1.005 121.089 119.950 0.224 0.000 2.496 289 F HA 0.255 4.781 4.527 -0.001 0.000 0.344 289 F C 1.230 177.119 175.800 0.149 0.000 1.155 289 F CA -0.203 57.974 58.000 0.294 0.000 1.302 289 F CB 1.043 40.192 39.000 0.248 0.000 1.159 289 F HN 0.645 nan 8.300 nan 0.000 0.595 290 E N 2.480 122.895 120.200 0.359 0.000 2.265 290 E HA 0.029 4.379 4.350 -0.001 0.000 0.272 290 E C -0.654 176.047 176.600 0.168 0.000 1.067 290 E CA -0.007 56.513 56.400 0.201 0.000 0.900 290 E CB 0.109 29.912 29.700 0.171 0.000 1.017 290 E HN 0.446 nan 8.360 nan 0.000 0.431 291 E N 3.678 123.951 120.200 0.122 0.000 2.404 291 E HA -0.015 4.335 4.350 -0.001 0.000 0.261 291 E C -0.385 176.256 176.600 0.069 0.000 1.074 291 E CA 0.161 56.616 56.400 0.093 0.000 0.917 291 E CB 0.330 30.072 29.700 0.070 0.000 0.965 291 E HN 0.581 nan 8.360 nan 0.000 0.433 292 E N 1.156 121.388 120.200 0.054 0.000 2.210 292 E HA -0.254 4.095 4.350 -0.001 0.000 0.201 292 E C -0.509 176.115 176.600 0.041 0.000 1.339 292 E CA -0.067 56.357 56.400 0.039 0.000 0.699 292 E CB -1.028 28.693 29.700 0.034 0.000 1.126 292 E HN 0.329 nan 8.360 nan 0.000 0.355 293 N N 1.125 119.852 118.700 0.044 0.000 2.416 293 N HA 0.053 4.792 4.740 -0.001 0.000 0.265 293 N C -1.618 173.907 175.510 0.025 0.000 1.195 293 N CA -1.813 51.262 53.050 0.042 0.000 0.943 293 N CB 0.997 39.511 38.487 0.044 0.000 1.115 293 N HN -0.052 nan 8.380 nan 0.000 0.481 294 P HA -0.106 nan 4.420 nan 0.000 0.217 294 P C 0.599 177.909 177.300 0.015 0.000 1.148 294 P CA 1.267 64.376 63.100 0.015 0.000 0.828 294 P CB 0.289 31.995 31.700 0.010 0.000 0.783 295 L N -1.865 119.361 121.223 0.006 0.000 2.818 295 L HA 0.301 4.640 4.340 -0.001 0.000 0.243 295 L C 2.046 178.931 176.870 0.024 0.000 1.185 295 L CA -0.347 54.500 54.840 0.012 0.000 0.988 295 L CB -0.188 41.838 42.059 -0.056 0.000 1.292 295 L HN -0.200 nan 8.230 nan 0.000 0.519 296 R N 1.290 121.799 120.500 0.015 0.000 2.170 296 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 296 R C 0.484 176.789 176.300 0.009 0.000 1.145 296 R CA 1.551 57.652 56.100 0.001 0.000 0.984 296 R CB -0.148 30.149 30.300 -0.006 0.000 0.869 296 R HN 0.286 nan 8.270 nan 0.000 0.455 297 D N -0.814 119.604 120.400 0.030 0.000 2.788 297 D HA 0.019 4.659 4.640 -0.001 0.000 0.289 297 D C -0.816 175.511 176.300 0.046 0.000 1.340 297 D CA -0.281 53.734 54.000 0.025 0.000 0.831 297 D CB -0.026 40.778 40.800 0.006 0.000 1.103 297 D HN 0.273 nan 8.370 nan 0.000 0.476 298 H N 1.242 120.299 119.070 -0.023 0.000 2.803 298 H HA 0.090 4.645 4.556 -0.001 0.000 0.330 298 H C -1.395 173.927 175.328 -0.010 0.000 1.057 298 H CA -0.851 55.184 56.048 -0.021 0.000 1.458 298 H CB 1.274 31.017 29.762 -0.033 0.000 1.470 298 H HN -0.150 nan 8.280 nan 0.000 0.560 299 P HA -0.161 nan 4.420 nan 0.000 0.215 299 P C -0.233 177.050 177.300 -0.028 0.000 1.163 299 P CA 2.315 65.319 63.100 -0.161 0.000 0.894 299 P CB 0.217 31.774 31.700 -0.238 0.000 0.791 300 Q N -1.839 117.987 119.800 0.044 0.000 2.965 300 Q HA 0.310 4.649 4.340 -0.001 0.000 0.288 300 Q C -2.318 173.846 176.000 0.272 0.000 0.974 300 Q CA -1.582 54.315 55.803 0.156 0.000 0.849 300 Q CB -0.043 28.764 28.738 0.114 0.000 1.280 300 Q HN 0.129 nan 8.270 nan 0.000 0.441 301 P HA -0.193 nan 4.420 nan 0.000 0.213 301 P C 1.207 178.573 177.300 0.110 0.000 1.176 301 P CA 1.070 64.257 63.100 0.145 0.000 0.919 301 P CB 0.022 31.798 31.700 0.127 0.000 0.791 302 F N 0.847 120.846 119.950 0.082 0.000 2.043 302 F HA -0.251 4.275 4.527 -0.001 0.000 0.297 302 F C 2.001 177.851 175.800 0.083 0.000 1.121 302 F CA 1.872 59.954 58.000 0.136 0.000 1.199 302 F CB -0.968 38.139 39.000 0.178 0.000 0.968 302 F HN -0.146 nan 8.300 nan 0.000 0.478 303 E N 0.179 120.400 120.200 0.035 0.000 2.038 303 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 303 E C 2.109 178.619 176.600 -0.151 0.000 1.000 303 E CA 1.679 58.022 56.400 -0.095 0.000 0.803 303 E CB -0.568 29.160 29.700 0.046 0.000 0.750 303 E HN 0.446 nan 8.360 nan 0.000 0.448 304 E N 0.038 120.182 120.200 -0.094 0.000 2.153 304 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 304 E C 2.002 178.406 176.600 -0.326 0.000 0.988 304 E CA 1.381 57.677 56.400 -0.173 0.000 0.811 304 E CB -0.671 28.883 29.700 -0.243 0.000 0.746 304 E HN 0.266 nan 8.360 nan 0.000 0.466 305 G N 0.614 109.148 108.800 -0.444 0.000 2.421 305 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 305 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 305 G C 1.569 176.106 174.900 -0.605 0.000 1.171 305 G CA 0.895 45.480 45.100 -0.859 0.000 0.775 305 G HN 0.318 nan 8.290 nan 0.000 0.543 306 L N -0.261 120.744 121.223 -0.363 0.000 2.131 306 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 306 L C 3.163 179.938 176.870 -0.158 0.000 1.092 306 L CA 0.839 55.542 54.840 -0.230 0.000 0.759 306 L CB -0.318 41.477 42.059 -0.439 0.000 0.903 306 L HN 0.162 nan 8.230 nan 0.000 0.435 307 R N -0.636 119.758 120.500 -0.177 0.000 2.075 307 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 307 R C 2.487 178.723 176.300 -0.107 0.000 1.126 307 R CA 0.833 56.863 56.100 -0.116 0.000 0.963 307 R CB -0.173 30.064 30.300 -0.104 0.000 0.858 307 R HN 0.217 nan 8.270 nan 0.000 0.435 308 R N 0.848 121.252 120.500 -0.160 0.000 2.075 308 R HA -0.083 4.257 4.340 -0.001 0.000 0.232 308 R C 2.247 178.495 176.300 -0.087 0.000 1.126 308 R CA 0.864 56.879 56.100 -0.142 0.000 0.963 308 R CB -0.928 29.243 30.300 -0.214 0.000 0.858 308 R HN 0.166 nan 8.270 nan 0.000 0.435 309 L N 1.589 122.769 121.223 -0.072 0.000 2.012 309 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 309 L C 2.260 179.164 176.870 0.057 0.000 1.073 309 L CA 1.953 56.825 54.840 0.052 0.000 0.748 309 L CB -0.737 41.444 42.059 0.204 0.000 0.891 309 L HN 0.211 nan 8.230 nan 0.000 0.431 310 Q N -1.048 118.770 119.800 0.030 0.000 2.364 310 Q HA -0.223 4.117 4.340 -0.001 0.000 0.207 310 Q C 1.633 177.642 176.000 0.015 0.000 0.970 310 Q CA 1.211 57.037 55.803 0.038 0.000 0.888 310 Q CB 0.035 28.783 28.738 0.017 0.000 0.951 310 Q HN 0.561 nan 8.270 nan 0.000 0.469 311 E N -1.055 119.138 120.200 -0.011 0.000 2.479 311 E HA 0.092 4.442 4.350 -0.001 0.000 0.193 311 E C 0.716 177.302 176.600 -0.024 0.000 1.049 311 E CA 0.736 57.124 56.400 -0.020 0.000 0.870 311 E CB 0.157 29.835 29.700 -0.036 0.000 0.944 311 E HN 0.480 nan 8.360 nan 0.000 0.492 312 G N 0.812 109.600 108.800 -0.020 0.000 2.176 312 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 312 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 312 G C 0.036 174.923 174.900 -0.022 0.000 0.979 312 G CA 0.258 45.336 45.100 -0.037 0.000 0.641 312 G HN 0.386 nan 8.290 nan 0.000 0.530 313 D N 1.087 121.473 120.400 -0.023 0.000 2.494 313 D HA 0.393 5.032 4.640 -0.001 0.000 0.217 313 D C 1.939 178.230 176.300 -0.015 0.000 1.153 313 D CA -0.439 53.545 54.000 -0.026 0.000 0.954 313 D CB -0.120 40.651 40.800 -0.048 0.000 1.034 313 D HN 0.298 nan 8.370 nan 0.000 0.518 314 L N 3.285 124.520 121.223 0.020 0.000 1.994 314 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 314 L C -0.548 176.345 176.870 0.040 0.000 1.071 314 L CA 0.995 55.869 54.840 0.057 0.000 0.745 314 L CB -1.706 40.410 42.059 0.095 0.000 0.892 314 L HN 0.278 nan 8.230 nan 0.000 0.431 315 P HA -0.155 nan 4.420 nan 0.000 0.214 315 P C 1.145 178.437 177.300 -0.012 0.000 1.163 315 P CA 1.435 64.548 63.100 0.022 0.000 0.889 315 P CB -0.079 31.631 31.700 0.016 0.000 0.790 316 N N -0.761 117.909 118.700 -0.051 0.000 2.188 316 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 316 N C 1.732 177.127 175.510 -0.193 0.000 1.018 316 N CA 1.457 54.444 53.050 -0.105 0.000 0.858 316 N CB -0.842 37.575 38.487 -0.116 0.000 0.989 316 N HN 0.060 nan 8.380 nan 0.000 0.426 317 A N 1.071 123.766 122.820 -0.209 0.000 1.883 317 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 317 A C 2.567 179.895 177.584 -0.426 0.000 1.186 317 A CA 1.412 53.191 52.037 -0.429 0.000 0.624 317 A CB -0.872 18.003 19.000 -0.208 0.000 0.822 317 A HN 0.101 nan 8.150 nan 0.000 0.444 318 V N 0.143 120.025 119.914 -0.053 0.000 2.287 318 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 318 V C 2.596 178.719 176.094 0.048 0.000 1.053 318 V CA 2.081 64.449 62.300 0.114 0.000 1.027 318 V CB -0.799 31.117 31.823 0.156 0.000 0.646 318 V HN 0.589 nan 8.190 nan 0.000 0.447 319 L N -0.849 120.366 121.223 -0.013 0.000 2.042 319 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 319 L C 2.413 179.243 176.870 -0.068 0.000 1.076 319 L CA 1.634 56.468 54.840 -0.009 0.000 0.749 319 L CB -0.592 41.449 42.059 -0.031 0.000 0.893 319 L HN 0.308 nan 8.230 nan 0.000 0.432 320 L N -1.440 119.660 121.223 -0.206 0.000 2.027 320 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 320 L C 2.486 179.273 176.870 -0.139 0.000 1.074 320 L CA 1.421 56.107 54.840 -0.256 0.000 0.745 320 L CB -0.532 41.245 42.059 -0.469 0.000 0.898 320 L HN 0.131 nan 8.230 nan 0.000 0.433 321 F N 0.039 119.956 119.950 -0.055 0.000 2.216 321 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 321 F C 2.556 178.255 175.800 -0.168 0.000 1.085 321 F CA 0.713 58.667 58.000 -0.077 0.000 1.326 321 F CB -0.118 38.864 39.000 -0.029 0.000 1.027 321 F HN 0.121 nan 8.300 nan 0.000 0.497 322 E N 0.406 120.645 120.200 0.065 0.000 2.072 322 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 322 E C 2.432 178.981 176.600 -0.084 0.000 0.982 322 E CA 0.821 57.244 56.400 0.038 0.000 0.803 322 E CB -0.223 29.616 29.700 0.233 0.000 0.755 322 E HN 0.354 nan 8.360 nan 0.000 0.453 323 A N 1.626 124.414 122.820 -0.053 0.000 1.908 323 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 323 A C 2.382 179.916 177.584 -0.083 0.000 1.181 323 A CA 1.905 53.897 52.037 -0.075 0.000 0.627 323 A CB -0.690 18.294 19.000 -0.027 0.000 0.818 323 A HN 0.310 nan 8.150 nan 0.000 0.445 324 A N -0.074 122.720 122.820 -0.043 0.000 1.858 324 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 324 A C 2.293 179.809 177.584 -0.112 0.000 1.190 324 A CA 2.458 54.489 52.037 -0.011 0.000 0.617 324 A CB -1.360 17.671 19.000 0.051 0.000 0.827 324 A HN 1.210 nan 8.150 nan 0.000 0.443 325 V N -2.471 117.255 119.914 -0.314 0.000 2.913 325 V HA -0.199 3.920 4.120 -0.001 0.000 0.260 325 V C 1.891 177.829 176.094 -0.259 0.000 1.098 325 V CA 2.032 64.069 62.300 -0.438 0.000 1.121 325 V CB -0.977 30.101 31.823 -1.241 0.000 0.714 325 V HN 0.608 nan 8.190 nan 0.000 0.487 326 Q N 1.116 120.717 119.800 -0.333 0.000 2.163 326 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 326 Q C 2.247 178.148 176.000 -0.165 0.000 0.954 326 Q CA 1.534 57.115 55.803 -0.370 0.000 0.851 326 Q CB -0.088 28.331 28.738 -0.531 0.000 0.928 326 Q HN 0.935 nan 8.270 nan 0.000 0.459 327 Q N 0.009 119.744 119.800 -0.108 0.000 2.403 327 Q HA 0.048 4.388 4.340 -0.001 0.000 0.203 327 Q C -0.368 175.626 176.000 -0.011 0.000 0.932 327 Q CA 0.401 56.176 55.803 -0.047 0.000 0.945 327 Q CB 0.544 29.265 28.738 -0.028 0.000 1.045 327 Q HN -0.062 nan 8.270 nan 0.000 0.511 328 D N 0.052 120.451 120.400 -0.001 0.000 3.036 328 D HA 0.186 4.826 4.640 -0.001 0.000 0.244 328 D C -2.400 173.959 176.300 0.098 0.000 1.337 328 D CA -1.639 52.388 54.000 0.045 0.000 0.829 328 D CB 1.291 42.125 40.800 0.058 0.000 1.478 328 D HN -0.191 nan 8.370 nan 0.000 0.570 329 P HA -0.115 nan 4.420 nan 0.000 0.220 329 P C 0.560 178.114 177.300 0.424 0.000 1.144 329 P CA 1.142 64.424 63.100 0.304 0.000 0.800 329 P CB 0.268 32.111 31.700 0.238 0.000 0.772 330 K N -1.930 118.624 120.400 0.256 0.000 2.446 330 K HA 0.039 4.358 4.320 -0.001 0.000 0.203 330 K C 0.271 177.016 176.600 0.241 0.000 1.027 330 K CA -0.141 56.282 56.287 0.228 0.000 1.166 330 K CB -0.386 32.182 32.500 0.114 0.000 0.869 330 K HN 0.348 nan 8.250 nan 0.000 0.504 331 H N 2.373 121.519 119.070 0.126 0.000 3.118 331 H HA 0.076 4.631 4.556 -0.001 0.000 0.266 331 H C 1.542 176.924 175.328 0.089 0.000 1.465 331 H CA -0.580 55.466 56.048 -0.003 0.000 1.460 331 H CB 0.427 30.109 29.762 -0.134 0.000 1.661 331 H HN 0.063 nan 8.280 nan 0.000 0.516 332 M N 3.047 122.840 119.600 0.322 0.000 2.073 332 M HA -0.231 4.248 4.480 -0.001 0.000 0.258 332 M C 1.781 178.186 176.300 0.176 0.000 1.070 332 M CA 2.026 57.487 55.300 0.269 0.000 1.103 332 M CB -0.505 32.178 32.600 0.139 0.000 1.321 332 M HN 0.743 nan 8.290 nan 0.000 0.405 333 E N -0.625 119.627 120.200 0.086 0.000 2.153 333 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 333 E C 1.832 178.359 176.600 -0.122 0.000 0.988 333 E CA 1.177 57.581 56.400 0.005 0.000 0.811 333 E CB -0.026 29.639 29.700 -0.059 0.000 0.746 333 E HN 0.632 nan 8.360 nan 0.000 0.466 334 A N 0.091 122.527 122.820 -0.640 0.000 1.930 334 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 334 A C 1.726 179.139 177.584 -0.285 0.000 1.175 334 A CA 1.086 52.772 52.037 -0.585 0.000 0.627 334 A CB -0.981 17.400 19.000 -1.031 0.000 0.815 334 A HN 0.471 nan 8.150 nan 0.000 0.443 335 W N -0.080 121.134 121.300 -0.143 0.000 2.358 335 W HA -0.172 4.488 4.660 -0.001 0.000 0.303 335 W C 2.665 179.126 176.519 -0.096 0.000 1.208 335 W CA 1.467 58.758 57.345 -0.089 0.000 1.274 335 W CB -0.163 29.268 29.460 -0.048 0.000 1.138 335 W HN 0.530 nan 8.180 nan 0.000 0.515 336 Q N -0.530 119.357 119.800 0.145 0.000 2.061 336 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 336 Q C 1.896 177.798 176.000 -0.163 0.000 0.984 336 Q CA 1.966 57.765 55.803 -0.007 0.000 0.846 336 Q CB -0.776 27.933 28.738 -0.049 0.000 0.902 336 Q HN 0.378 nan 8.270 nan 0.000 0.421 337 Y N 0.060 120.215 120.300 -0.240 0.000 2.314 337 Y HA -0.165 4.384 4.550 -0.001 0.000 0.293 337 Y C 2.057 177.671 175.900 -0.478 0.000 1.129 337 Y CA 0.877 58.665 58.100 -0.521 0.000 1.201 337 Y CB -0.048 37.719 38.460 -1.154 0.000 0.999 337 Y HN 0.254 nan 8.280 nan 0.000 0.541 338 L N -0.185 120.917 121.223 -0.201 0.000 2.093 338 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 338 L C 2.249 179.180 176.870 0.101 0.000 1.085 338 L CA 2.179 57.033 54.840 0.024 0.000 0.755 338 L CB -1.139 40.872 42.059 -0.079 0.000 0.904 338 L HN 0.151 nan 8.230 nan 0.000 0.435 339 G N -1.475 107.372 108.800 0.078 0.000 2.404 339 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.214 339 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.214 339 G C 1.487 176.417 174.900 0.051 0.000 1.189 339 G CA 1.219 46.375 45.100 0.093 0.000 0.789 339 G HN 0.505 nan 8.290 nan 0.000 0.533 340 T N -1.334 113.209 114.554 -0.018 0.000 2.821 340 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 340 T C 2.302 177.047 174.700 0.074 0.000 1.046 340 T CA 2.076 64.167 62.100 -0.014 0.000 1.139 340 T CB -0.756 68.040 68.868 -0.121 0.000 0.871 340 T HN 0.156 nan 8.240 nan 0.000 0.454 341 T N 1.700 116.325 114.554 0.117 0.000 2.821 341 T HA -0.057 4.293 4.350 -0.001 0.000 0.267 341 T C 2.175 176.995 174.700 0.199 0.000 1.046 341 T CA 0.975 63.203 62.100 0.214 0.000 1.139 341 T CB -0.274 68.809 68.868 0.359 0.000 0.871 341 T HN 0.296 nan 8.240 nan 0.000 0.454 342 Q N 0.718 120.628 119.800 0.184 0.000 2.119 342 Q HA 0.055 4.395 4.340 -0.001 0.000 0.201 342 Q C 2.714 178.791 176.000 0.127 0.000 0.972 342 Q CA 1.383 57.286 55.803 0.166 0.000 0.847 342 Q CB -0.611 28.245 28.738 0.196 0.000 0.903 342 Q HN 0.576 nan 8.270 nan 0.000 0.433 343 A N 1.230 124.121 122.820 0.119 0.000 1.877 343 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 343 A C 1.951 179.632 177.584 0.162 0.000 1.186 343 A CA 1.568 53.669 52.037 0.107 0.000 0.620 343 A CB -0.467 18.586 19.000 0.088 0.000 0.822 343 A HN 0.394 nan 8.150 nan 0.000 0.443 344 E N -0.686 119.655 120.200 0.235 0.000 2.204 344 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 344 E C 1.183 177.945 176.600 0.270 0.000 0.990 344 E CA 1.037 57.681 56.400 0.407 0.000 0.821 344 E CB -0.159 29.777 29.700 0.393 0.000 0.750 344 E HN 0.595 nan 8.360 nan 0.000 0.477 345 N N 0.972 119.774 118.700 0.170 0.000 2.370 345 N HA -0.080 4.660 4.740 -0.001 0.000 0.198 345 N C -0.552 174.972 175.510 0.023 0.000 1.156 345 N CA 0.241 53.350 53.050 0.099 0.000 0.839 345 N CB 0.131 38.682 38.487 0.106 0.000 0.989 345 N HN -0.087 nan 8.380 nan 0.000 0.468 346 E N -0.070 120.134 120.200 0.007 0.000 2.389 346 E HA -0.219 4.130 4.350 -0.001 0.000 0.243 346 E C -1.107 175.445 176.600 -0.080 0.000 1.154 346 E CA 0.533 56.883 56.400 -0.082 0.000 0.723 346 E CB -1.453 28.110 29.700 -0.230 0.000 1.261 346 E HN 0.355 nan 8.360 nan 0.000 0.390 347 Q N 0.122 119.915 119.800 -0.011 0.000 2.943 347 Q HA 0.150 4.489 4.340 -0.001 0.000 0.327 347 Q C 0.619 176.628 176.000 0.015 0.000 0.937 347 Q CA -0.083 55.718 55.803 -0.003 0.000 0.914 347 Q CB 1.197 29.954 28.738 0.032 0.000 1.339 347 Q HN 0.310 nan 8.270 nan 0.000 0.417 348 E N 1.157 121.358 120.200 0.001 0.000 2.049 348 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 348 E C 1.460 178.072 176.600 0.019 0.000 1.007 348 E CA 1.560 57.969 56.400 0.014 0.000 0.809 348 E CB 0.098 29.807 29.700 0.015 0.000 0.749 348 E HN 0.490 nan 8.360 nan 0.000 0.450 349 L N -0.139 121.094 121.223 0.017 0.000 2.083 349 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 349 L C 2.525 179.401 176.870 0.010 0.000 1.083 349 L CA 0.895 55.753 54.840 0.030 0.000 0.752 349 L CB -0.468 41.604 42.059 0.021 0.000 0.899 349 L HN 0.232 nan 8.230 nan 0.000 0.433 350 L N -0.398 120.809 121.223 -0.026 0.000 2.093 350 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 350 L C 2.896 179.873 176.870 0.179 0.000 1.085 350 L CA 0.938 55.745 54.840 -0.054 0.000 0.755 350 L CB -0.643 41.338 42.059 -0.130 0.000 0.904 350 L HN 0.229 nan 8.230 nan 0.000 0.435 351 A N 0.517 123.416 122.820 0.131 0.000 1.877 351 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 351 A C 2.196 179.827 177.584 0.078 0.000 1.186 351 A CA 1.532 53.645 52.037 0.127 0.000 0.620 351 A CB -0.652 18.388 19.000 0.067 0.000 0.822 351 A HN 0.337 nan 8.150 nan 0.000 0.443 352 I N -0.181 120.401 120.570 0.020 0.000 2.208 352 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 352 I C 2.698 178.837 176.117 0.037 0.000 1.097 352 I CA 1.470 62.740 61.300 -0.048 0.000 1.363 352 I CB -0.303 37.668 38.000 -0.048 0.000 1.051 352 I HN 0.242 nan 8.210 nan 0.000 0.413 353 S N 0.707 116.474 115.700 0.112 0.000 2.356 353 S HA -0.172 4.298 4.470 -0.001 0.000 0.223 353 S C 2.273 176.962 174.600 0.147 0.000 1.032 353 S CA 1.405 59.686 58.200 0.136 0.000 1.005 353 S CB -0.389 62.910 63.200 0.164 0.000 0.867 353 S HN 0.551 nan 8.310 nan 0.000 0.449 354 A N 1.408 124.415 122.820 0.313 0.000 1.902 354 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 354 A C 2.138 179.814 177.584 0.153 0.000 1.181 354 A CA 1.182 53.434 52.037 0.358 0.000 0.623 354 A CB -0.759 18.475 19.000 0.390 0.000 0.818 354 A HN 0.445 nan 8.150 nan 0.000 0.443 355 L N -1.077 120.192 121.223 0.077 0.000 2.017 355 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 355 L C 2.853 179.699 176.870 -0.041 0.000 1.073 355 L CA 1.564 56.406 54.840 0.003 0.000 0.745 355 L CB -0.511 41.516 42.059 -0.053 0.000 0.894 355 L HN 0.346 nan 8.230 nan 0.000 0.432 356 R N -0.388 120.083 120.500 -0.049 0.000 2.120 356 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 356 R C 2.382 178.605 176.300 -0.128 0.000 1.123 356 R CA 1.006 57.081 56.100 -0.042 0.000 0.975 356 R CB -0.293 30.021 30.300 0.023 0.000 0.866 356 R HN 0.156 nan 8.270 nan 0.000 0.446 357 R N 0.906 121.251 120.500 -0.258 0.000 2.075 357 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 357 R C 2.292 178.293 176.300 -0.499 0.000 1.126 357 R CA 1.478 57.243 56.100 -0.558 0.000 0.963 357 R CB -1.049 28.517 30.300 -1.223 0.000 0.858 357 R HN 0.291 nan 8.270 nan 0.000 0.435 358 C N -0.149 118.989 119.300 -0.270 0.000 2.432 358 C HA 0.017 4.477 4.460 -0.001 0.000 0.277 358 C C 2.359 177.307 174.990 -0.070 0.000 1.249 358 C CA 0.725 59.700 59.018 -0.073 0.000 1.725 358 C CB -1.129 26.648 27.740 0.061 0.000 2.028 358 C HN 0.617 nan 8.230 nan 0.000 0.477 359 L N 0.494 121.679 121.223 -0.063 0.000 2.265 359 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 359 L C 2.669 179.508 176.870 -0.051 0.000 1.117 359 L CA 1.485 56.302 54.840 -0.038 0.000 0.782 359 L CB -0.746 41.314 42.059 0.001 0.000 0.914 359 L HN 0.498 nan 8.230 nan 0.000 0.441 360 E N 0.178 120.326 120.200 -0.087 0.000 2.106 360 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 360 E C 2.303 178.863 176.600 -0.067 0.000 0.984 360 E CA 0.986 57.339 56.400 -0.079 0.000 0.806 360 E CB 0.033 29.659 29.700 -0.124 0.000 0.750 360 E HN 0.486 nan 8.360 nan 0.000 0.458 361 L N -0.053 121.124 121.223 -0.077 0.000 2.095 361 L HA -0.005 4.334 4.340 -0.001 0.000 0.204 361 L C 1.487 178.337 176.870 -0.033 0.000 1.080 361 L CA 0.831 55.648 54.840 -0.038 0.000 0.759 361 L CB 0.091 42.147 42.059 -0.004 0.000 0.914 361 L HN -0.133 nan 8.230 nan 0.000 0.439 362 K N -0.195 120.179 120.400 -0.044 0.000 2.646 362 K HA 0.234 4.554 4.320 -0.001 0.000 0.210 362 K C -2.144 174.394 176.600 -0.104 0.000 1.020 362 K CA -1.566 54.681 56.287 -0.068 0.000 1.040 362 K CB 1.709 34.181 32.500 -0.047 0.000 1.253 362 K HN -0.244 nan 8.250 nan 0.000 0.532 363 P HA -0.170 nan 4.420 nan 0.000 0.219 363 P C 0.051 177.132 177.300 -0.364 0.000 1.146 363 P CA 1.178 64.184 63.100 -0.156 0.000 0.808 363 P CB 0.171 31.804 31.700 -0.111 0.000 0.779 364 D N -2.943 117.126 120.400 -0.551 0.000 2.427 364 D HA -0.009 4.630 4.640 -0.001 0.000 0.224 364 D C 0.105 176.237 176.300 -0.281 0.000 1.157 364 D CA -0.385 53.147 54.000 -0.780 0.000 0.828 364 D CB -1.291 38.917 40.800 -0.987 0.000 0.974 364 D HN -0.038 nan 8.370 nan 0.000 0.498 365 N N 1.699 120.314 118.700 -0.142 0.000 2.400 365 N HA -0.037 4.702 4.740 -0.001 0.000 0.267 365 N C 0.757 176.288 175.510 0.034 0.000 1.208 365 N CA 0.232 53.257 53.050 -0.042 0.000 0.951 365 N CB 0.796 39.273 38.487 -0.017 0.000 1.227 365 N HN 0.215 nan 8.380 nan 0.000 0.488 366 Q N 1.545 121.372 119.800 0.046 0.000 2.124 366 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 366 Q C 1.324 177.510 176.000 0.310 0.000 0.977 366 Q CA 1.770 57.674 55.803 0.169 0.000 0.850 366 Q CB 0.066 28.830 28.738 0.042 0.000 0.901 366 Q HN 0.590 nan 8.270 nan 0.000 0.429 367 T N 0.764 115.417 114.554 0.165 0.000 2.746 367 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 367 T C 1.935 176.672 174.700 0.062 0.000 1.039 367 T CA 1.237 63.400 62.100 0.104 0.000 1.142 367 T CB -0.297 68.575 68.868 0.006 0.000 0.866 367 T HN 0.419 nan 8.240 nan 0.000 0.444 368 A N 1.080 123.927 122.820 0.045 0.000 1.898 368 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 368 A C 2.307 179.924 177.584 0.055 0.000 1.181 368 A CA 1.083 53.133 52.037 0.021 0.000 0.620 368 A CB -0.822 18.186 19.000 0.013 0.000 0.819 368 A HN 0.450 nan 8.150 nan 0.000 0.442 369 L N -1.713 119.595 121.223 0.141 0.000 1.989 369 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 369 L C 2.773 179.741 176.870 0.165 0.000 1.071 369 L CA 1.926 56.888 54.840 0.204 0.000 0.749 369 L CB -0.439 41.838 42.059 0.364 0.000 0.890 369 L HN 0.486 nan 8.230 nan 0.000 0.431 370 M N -0.015 119.690 119.600 0.175 0.000 2.117 370 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 370 M C 2.211 178.487 176.300 -0.039 0.000 1.065 370 M CA 2.088 57.367 55.300 -0.036 0.000 1.114 370 M CB -0.481 32.042 32.600 -0.128 0.000 1.361 370 M HN 0.189 nan 8.290 nan 0.000 0.408 371 A N -0.436 122.375 122.820 -0.016 0.000 1.930 371 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 371 A C 2.093 179.627 177.584 -0.084 0.000 1.175 371 A CA 1.614 53.627 52.037 -0.041 0.000 0.627 371 A CB -1.083 17.893 19.000 -0.040 0.000 0.815 371 A HN 0.559 nan 8.150 nan 0.000 0.443 372 L N -0.306 120.851 121.223 -0.110 0.000 2.141 372 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 372 L C 2.566 179.270 176.870 -0.276 0.000 1.094 372 L CA 1.954 56.627 54.840 -0.277 0.000 0.763 372 L CB -0.694 41.202 42.059 -0.271 0.000 0.908 372 L HN 0.323 nan 8.230 nan 0.000 0.437 373 A N -1.274 121.507 122.820 -0.064 0.000 1.930 373 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 373 A C 2.245 179.842 177.584 0.022 0.000 1.175 373 A CA 1.781 53.843 52.037 0.042 0.000 0.627 373 A CB -0.939 18.068 19.000 0.012 0.000 0.815 373 A HN 0.286 nan 8.150 nan 0.000 0.443 374 V N -0.385 119.515 119.914 -0.024 0.000 2.358 374 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 374 V C 2.782 178.879 176.094 0.005 0.000 1.047 374 V CA 2.282 64.583 62.300 0.001 0.000 1.035 374 V CB -0.689 31.133 31.823 -0.002 0.000 0.658 374 V HN 0.548 nan 8.190 nan 0.000 0.452 375 S N -0.604 115.061 115.700 -0.059 0.000 2.368 375 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 375 S C 1.811 176.413 174.600 0.003 0.000 1.029 375 S CA 1.485 59.645 58.200 -0.067 0.000 0.988 375 S CB -0.431 62.669 63.200 -0.167 0.000 0.838 375 S HN 0.561 nan 8.310 nan 0.000 0.462 376 F N 1.645 121.554 119.950 -0.068 0.000 2.134 376 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 376 F C 2.858 178.613 175.800 -0.074 0.000 1.097 376 F CA 0.936 58.865 58.000 -0.118 0.000 1.264 376 F CB -0.583 38.341 39.000 -0.126 0.000 1.001 376 F HN 0.184 nan 8.300 nan 0.000 0.479 377 T N -0.317 114.334 114.554 0.162 0.000 2.746 377 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 377 T C 1.557 176.307 174.700 0.083 0.000 1.039 377 T CA 1.313 63.471 62.100 0.097 0.000 1.142 377 T CB -0.340 68.578 68.868 0.082 0.000 0.866 377 T HN 0.155 nan 8.240 nan 0.000 0.444 378 N N 1.164 119.913 118.700 0.081 0.000 2.289 378 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 378 N C 1.520 177.072 175.510 0.069 0.000 1.016 378 N CA 0.736 53.830 53.050 0.075 0.000 0.872 378 N CB -0.129 38.399 38.487 0.069 0.000 0.973 378 N HN 0.376 nan 8.380 nan 0.000 0.433 379 E N 0.267 120.510 120.200 0.071 0.000 2.476 379 E HA 0.123 4.472 4.350 -0.001 0.000 0.191 379 E C -0.114 176.508 176.600 0.037 0.000 1.064 379 E CA -0.098 56.337 56.400 0.059 0.000 0.866 379 E CB 0.023 29.763 29.700 0.068 0.000 0.952 379 E HN 0.021 nan 8.360 nan 0.000 0.492 380 S N -0.027 115.694 115.700 0.036 0.000 3.635 380 S HA -0.191 4.279 4.470 -0.001 0.000 0.328 380 S C 0.298 174.885 174.600 -0.021 0.000 1.135 380 S CA 0.306 58.514 58.200 0.014 0.000 0.942 380 S CB -1.678 61.532 63.200 0.016 0.000 0.930 380 S HN 0.289 nan 8.310 nan 0.000 0.512 381 L N 1.411 122.606 121.223 -0.047 0.000 2.494 381 L HA 0.289 4.628 4.340 -0.001 0.000 0.251 381 L C 1.503 178.291 176.870 -0.137 0.000 1.119 381 L CA -0.214 54.535 54.840 -0.151 0.000 1.026 381 L CB 0.559 42.405 42.059 -0.355 0.000 1.370 381 L HN 0.326 nan 8.230 nan 0.000 0.426 382 Q N 1.602 121.356 119.800 -0.078 0.000 2.030 382 Q HA -0.300 4.039 4.340 -0.001 0.000 0.204 382 Q C 2.578 178.556 176.000 -0.038 0.000 0.986 382 Q CA 2.967 58.745 55.803 -0.041 0.000 0.843 382 Q CB 0.190 28.899 28.738 -0.048 0.000 0.904 382 Q HN 0.718 nan 8.270 nan 0.000 0.420 383 R N 0.454 120.916 120.500 -0.063 0.000 2.096 383 R HA -0.242 4.097 4.340 -0.001 0.000 0.240 383 R C 1.986 178.232 176.300 -0.091 0.000 1.139 383 R CA 2.178 58.247 56.100 -0.051 0.000 0.952 383 R CB -1.590 28.677 30.300 -0.055 0.000 0.854 383 R HN 0.545 nan 8.270 nan 0.000 0.436 384 Q N -0.119 119.544 119.800 -0.229 0.000 2.084 384 Q HA 0.087 4.426 4.340 -0.001 0.000 0.202 384 Q C 2.599 178.532 176.000 -0.112 0.000 0.978 384 Q CA 1.920 57.502 55.803 -0.369 0.000 0.844 384 Q CB -0.296 27.771 28.738 -1.118 0.000 0.898 384 Q HN 0.706 nan 8.270 nan 0.000 0.426 385 A N -0.222 122.577 122.820 -0.035 0.000 1.902 385 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 385 A C 2.260 179.889 177.584 0.075 0.000 1.181 385 A CA 1.422 53.545 52.037 0.142 0.000 0.623 385 A CB -1.016 18.047 19.000 0.104 0.000 0.818 385 A HN 0.528 nan 8.150 nan 0.000 0.443 386 C N -0.516 118.805 119.300 0.035 0.000 2.446 386 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 386 C C 2.635 177.650 174.990 0.042 0.000 1.275 386 C CA 1.076 60.104 59.018 0.017 0.000 1.727 386 C CB -1.308 26.453 27.740 0.035 0.000 2.010 386 C HN 0.682 nan 8.230 nan 0.000 0.486 387 E N 0.681 120.910 120.200 0.049 0.000 2.077 387 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 387 E C 2.042 178.712 176.600 0.117 0.000 0.989 387 E CA 1.057 57.496 56.400 0.066 0.000 0.800 387 E CB -0.138 29.593 29.700 0.051 0.000 0.746 387 E HN 0.521 nan 8.360 nan 0.000 0.452 388 I N 1.103 121.770 120.570 0.161 0.000 2.226 388 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 388 I C 2.412 178.665 176.117 0.227 0.000 1.100 388 I CA 1.238 62.665 61.300 0.212 0.000 1.374 388 I CB -0.908 37.246 38.000 0.256 0.000 1.057 388 I HN 0.179 nan 8.210 nan 0.000 0.413 389 L N 0.028 121.353 121.223 0.170 0.000 2.131 389 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 389 L C 2.768 179.874 176.870 0.393 0.000 1.092 389 L CA 1.115 56.083 54.840 0.214 0.000 0.759 389 L CB -0.525 41.490 42.059 -0.074 0.000 0.903 389 L HN 0.229 nan 8.230 nan 0.000 0.435 390 R N 0.126 120.769 120.500 0.237 0.000 2.092 390 R HA -0.168 4.172 4.340 -0.001 0.000 0.231 390 R C 1.791 178.160 176.300 0.114 0.000 1.119 390 R CA 1.637 57.843 56.100 0.175 0.000 0.970 390 R CB -0.045 30.299 30.300 0.074 0.000 0.864 390 R HN 0.283 nan 8.270 nan 0.000 0.440 391 D N -0.569 119.904 120.400 0.121 0.000 2.178 391 D HA -0.187 4.452 4.640 -0.001 0.000 0.202 391 D C 1.331 177.708 176.300 0.129 0.000 0.974 391 D CA 0.885 54.901 54.000 0.026 0.000 0.841 391 D CB -0.335 40.559 40.800 0.157 0.000 0.953 391 D HN 0.367 nan 8.370 nan 0.000 0.478 392 W N 0.964 122.344 121.300 0.132 0.000 2.338 392 W HA -0.181 4.478 4.660 -0.001 0.000 0.304 392 W C 1.968 178.552 176.519 0.107 0.000 1.212 392 W CA 0.856 58.305 57.345 0.174 0.000 1.264 392 W CB -0.345 29.236 29.460 0.202 0.000 1.142 392 W HN -0.060 nan 8.180 nan 0.000 0.512 393 L N 1.735 123.116 121.223 0.263 0.000 2.093 393 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 393 L C 2.821 179.598 176.870 -0.155 0.000 1.085 393 L CA 2.454 57.279 54.840 -0.024 0.000 0.755 393 L CB -1.092 40.905 42.059 -0.104 0.000 0.904 393 L HN 0.198 nan 8.230 nan 0.000 0.435 394 R N -2.154 118.233 120.500 -0.187 0.000 2.148 394 R HA -0.159 4.181 4.340 -0.001 0.000 0.223 394 R C 1.413 177.539 176.300 -0.290 0.000 1.088 394 R CA 1.562 57.495 56.100 -0.278 0.000 0.985 394 R CB -0.785 29.275 30.300 -0.399 0.000 0.880 394 R HN 0.398 nan 8.270 nan 0.000 0.451 395 Y N 1.123 121.334 120.300 -0.149 0.000 2.461 395 Y HA 0.204 4.754 4.550 -0.001 0.000 0.277 395 Y C 0.026 175.755 175.900 -0.285 0.000 1.182 395 Y CA -0.483 57.510 58.100 -0.178 0.000 1.276 395 Y CB 1.027 39.400 38.460 -0.144 0.000 1.087 395 Y HN -0.041 nan 8.280 nan 0.000 0.519 396 T N 1.576 115.984 114.554 -0.243 0.000 2.821 396 T HA 0.144 4.493 4.350 -0.001 0.000 0.307 396 T C -1.866 172.714 174.700 -0.201 0.000 1.034 396 T CA -1.527 60.374 62.100 -0.332 0.000 0.953 396 T CB 1.349 69.844 68.868 -0.621 0.000 0.968 396 T HN -0.048 nan 8.240 nan 0.000 0.462 397 P HA -0.309 nan 4.420 nan 0.000 0.224 397 P C 1.541 178.738 177.300 -0.171 0.000 1.153 397 P CA 1.644 64.665 63.100 -0.131 0.000 0.947 397 P CB 0.139 31.766 31.700 -0.121 0.000 0.790 398 A N -2.713 119.909 122.820 -0.329 0.000 2.070 398 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 398 A C 1.398 178.728 177.584 -0.424 0.000 1.159 398 A CA 1.611 53.362 52.037 -0.475 0.000 0.656 398 A CB -1.420 17.127 19.000 -0.755 0.000 0.800 398 A HN 0.280 nan 8.150 nan 0.000 0.453 399 Y N -2.028 118.266 120.300 -0.009 0.000 2.445 399 Y HA 0.456 5.006 4.550 -0.001 0.000 0.247 399 Y C 2.363 178.162 175.900 -0.168 0.000 1.129 399 Y CA -0.543 57.504 58.100 -0.089 0.000 1.251 399 Y CB -0.582 37.764 38.460 -0.190 0.000 1.176 399 Y HN 0.217 nan 8.280 nan 0.000 0.522 400 A N 1.033 123.870 122.820 0.027 0.000 1.997 400 A HA -0.286 4.034 4.320 -0.001 0.000 0.221 400 A C 2.052 179.626 177.584 -0.018 0.000 1.172 400 A CA 2.349 54.370 52.037 -0.027 0.000 0.645 400 A CB -1.050 17.936 19.000 -0.022 0.000 0.813 400 A HN 0.691 nan 8.150 nan 0.000 0.454 401 H N -0.589 118.454 119.070 -0.045 0.000 2.457 401 H HA 0.003 4.559 4.556 -0.001 0.000 0.294 401 H C 1.737 177.046 175.328 -0.031 0.000 1.064 401 H CA 1.393 57.418 56.048 -0.037 0.000 1.330 401 H CB -0.895 28.847 29.762 -0.034 0.000 1.395 401 H HN 0.475 nan 8.280 nan 0.000 0.541 402 L N 1.202 122.075 121.223 -0.584 0.000 2.201 402 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 402 L C 0.577 177.330 176.870 -0.194 0.000 1.105 402 L CA 0.245 54.848 54.840 -0.395 0.000 0.775 402 L CB -0.008 41.799 42.059 -0.420 0.000 0.913 402 L HN 0.014 nan 8.230 nan 0.000 0.440 403 V N 0.480 120.298 119.914 -0.159 0.000 2.406 403 V HA 0.365 4.485 4.120 -0.001 0.000 0.272 403 V C 0.988 177.034 176.094 -0.081 0.000 1.043 403 V CA -0.333 61.899 62.300 -0.113 0.000 0.915 403 V CB 0.377 32.127 31.823 -0.123 0.000 0.988 403 V HN 0.325 nan 8.190 nan 0.000 0.466 421 I N -0.119 120.449 120.570 -0.003 0.000 3.111 421 I HA 0.679 4.849 4.170 -0.001 0.000 0.272 421 I C 2.003 178.118 176.117 -0.003 0.000 1.268 421 I CA 1.926 63.224 61.300 -0.003 0.000 1.467 421 I CB -0.197 37.801 38.000 -0.002 0.000 1.087 421 I HN 1.066 nan 8.210 nan 0.000 0.467 422 L N -0.612 120.609 121.223 -0.002 0.000 3.267 422 L HA 0.772 5.112 4.340 -0.001 0.000 0.289 422 L C 1.923 178.792 176.870 -0.002 0.000 1.260 422 L CA 0.805 55.644 54.840 -0.002 0.000 1.034 422 L CB -1.015 41.043 42.059 -0.001 0.000 1.413 422 L HN 0.499 nan 8.230 nan 0.000 0.594 423 G N 0.364 109.162 108.800 -0.004 0.000 2.469 423 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 423 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 423 G C 1.972 176.869 174.900 -0.006 0.000 1.150 423 G CA 1.769 46.866 45.100 -0.005 0.000 0.763 423 G HN 0.989 nan 8.290 nan 0.000 0.561 424 S N 0.566 116.262 115.700 -0.007 0.000 2.370 424 S HA -0.112 4.358 4.470 -0.001 0.000 0.226 424 S C 2.296 176.894 174.600 -0.003 0.000 1.033 424 S CA 1.426 59.620 58.200 -0.010 0.000 1.011 424 S CB -0.457 62.737 63.200 -0.011 0.000 0.852 424 S HN 0.243 nan 8.310 nan 0.000 0.457 425 L N 1.521 122.744 121.223 0.000 0.000 2.017 425 L HA 0.109 4.448 4.340 -0.001 0.000 0.208 425 L C 2.394 179.271 176.870 0.011 0.000 1.073 425 L CA 1.594 56.438 54.840 0.006 0.000 0.745 425 L CB -0.673 41.389 42.059 0.004 0.000 0.894 425 L HN 0.355 nan 8.230 nan 0.000 0.432 426 L N -1.390 119.838 121.223 0.008 0.000 2.046 426 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 426 L C 2.697 179.577 176.870 0.018 0.000 1.077 426 L CA 1.446 56.292 54.840 0.010 0.000 0.747 426 L CB -0.806 41.255 42.059 0.005 0.000 0.896 426 L HN 0.356 nan 8.230 nan 0.000 0.432 427 S N -0.268 115.440 115.700 0.013 0.000 2.355 427 S HA -0.189 4.281 4.470 -0.001 0.000 0.222 427 S C 1.626 176.256 174.600 0.050 0.000 1.031 427 S CA 1.569 59.780 58.200 0.019 0.000 0.993 427 S CB -0.155 63.042 63.200 -0.006 0.000 0.859 427 S HN 0.395 nan 8.310 nan 0.000 0.453 428 D N 0.845 121.266 120.400 0.036 0.000 2.117 428 D HA -0.016 4.624 4.640 -0.001 0.000 0.197 428 D C 2.256 178.617 176.300 0.102 0.000 0.987 428 D CA 1.108 55.145 54.000 0.062 0.000 0.829 428 D CB -0.647 40.171 40.800 0.029 0.000 0.961 428 D HN 0.339 nan 8.370 nan 0.000 0.460 429 S N 0.437 116.174 115.700 0.060 0.000 2.382 429 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 429 S C 1.832 176.459 174.600 0.045 0.000 1.027 429 S CA 0.317 58.545 58.200 0.047 0.000 0.991 429 S CB -0.178 63.037 63.200 0.025 0.000 0.823 429 S HN 0.164 nan 8.310 nan 0.000 0.469 430 L N 0.903 122.158 121.223 0.052 0.000 2.056 430 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 430 L C 1.883 178.778 176.870 0.041 0.000 1.078 430 L CA 1.629 56.492 54.840 0.037 0.000 0.749 430 L CB -0.822 41.259 42.059 0.037 0.000 0.901 430 L HN 0.301 nan 8.230 nan 0.000 0.433 431 F N -0.500 119.426 119.950 -0.041 0.000 2.134 431 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 431 F C 2.187 177.954 175.800 -0.056 0.000 1.097 431 F CA 1.879 59.843 58.000 -0.059 0.000 1.264 431 F CB -0.415 38.548 39.000 -0.062 0.000 1.001 431 F HN 0.203 nan 8.300 nan 0.000 0.479 432 L N 0.912 122.154 121.223 0.032 0.000 2.012 432 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 432 L C 2.372 179.158 176.870 -0.140 0.000 1.073 432 L CA 2.383 57.196 54.840 -0.046 0.000 0.748 432 L CB -1.265 40.821 42.059 0.045 0.000 0.891 432 L HN 0.409 nan 8.230 nan 0.000 0.431 433 E N -0.754 119.390 120.200 -0.093 0.000 2.023 433 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 433 E C 2.018 178.549 176.600 -0.116 0.000 1.003 433 E CA 2.164 58.514 56.400 -0.083 0.000 0.809 433 E CB -0.134 29.538 29.700 -0.047 0.000 0.755 433 E HN 0.397 nan 8.360 nan 0.000 0.449 434 V N 1.621 121.446 119.914 -0.147 0.000 2.490 434 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 434 V C 2.539 178.523 176.094 -0.184 0.000 1.061 434 V CA 2.081 64.314 62.300 -0.111 0.000 1.064 434 V CB -0.591 31.157 31.823 -0.126 0.000 0.670 434 V HN 0.291 nan 8.190 nan 0.000 0.461 435 K N 0.326 120.449 120.400 -0.462 0.000 2.025 435 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 435 K C 2.138 178.598 176.600 -0.233 0.000 1.049 435 K CA 1.785 57.760 56.287 -0.519 0.000 0.933 435 K CB -0.135 31.914 32.500 -0.751 0.000 0.714 435 K HN 0.558 nan 8.250 nan 0.000 0.438 436 E N 0.773 120.870 120.200 -0.172 0.000 2.110 436 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 436 E C 2.159 178.712 176.600 -0.077 0.000 0.988 436 E CA 0.997 57.340 56.400 -0.094 0.000 0.804 436 E CB -0.079 29.578 29.700 -0.073 0.000 0.745 436 E HN 0.330 nan 8.360 nan 0.000 0.458 437 L N -0.096 121.085 121.223 -0.069 0.000 2.012 437 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 437 L C 2.355 179.133 176.870 -0.154 0.000 1.073 437 L CA 1.237 56.020 54.840 -0.096 0.000 0.748 437 L CB -0.365 41.655 42.059 -0.065 0.000 0.891 437 L HN 0.106 nan 8.230 nan 0.000 0.431 438 F N -0.243 119.575 119.950 -0.220 0.000 2.186 438 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 438 F C 2.314 177.987 175.800 -0.211 0.000 1.090 438 F CA 1.083 58.937 58.000 -0.244 0.000 1.307 438 F CB -0.407 38.411 39.000 -0.302 0.000 1.019 438 F HN -0.063 nan 8.300 nan 0.000 0.489 439 L N -0.827 120.383 121.223 -0.022 0.000 2.083 439 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 439 L C 2.652 179.496 176.870 -0.044 0.000 1.083 439 L CA 1.076 55.901 54.840 -0.026 0.000 0.752 439 L CB -0.919 41.133 42.059 -0.013 0.000 0.899 439 L HN 0.131 nan 8.230 nan 0.000 0.433 440 A N -0.012 122.766 122.820 -0.071 0.000 1.898 440 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 440 A C 2.540 180.079 177.584 -0.074 0.000 1.181 440 A CA 1.533 53.532 52.037 -0.064 0.000 0.620 440 A CB -0.630 18.321 19.000 -0.082 0.000 0.819 440 A HN 0.385 nan 8.150 nan 0.000 0.442 441 A N -0.500 122.211 122.820 -0.182 0.000 1.940 441 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 441 A C 2.214 179.727 177.584 -0.117 0.000 1.176 441 A CA 1.875 53.752 52.037 -0.267 0.000 0.631 441 A CB -0.841 17.696 19.000 -0.771 0.000 0.814 441 A HN 0.386 nan 8.150 nan 0.000 0.446 442 V N -0.052 119.806 119.914 -0.094 0.000 2.358 442 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 442 V C 2.504 178.611 176.094 0.021 0.000 1.047 442 V CA 2.056 64.344 62.300 -0.020 0.000 1.035 442 V CB -0.774 31.042 31.823 -0.012 0.000 0.658 442 V HN 0.527 nan 8.190 nan 0.000 0.452 443 R N -0.343 120.167 120.500 0.016 0.000 2.235 443 R HA -0.016 4.323 4.340 -0.001 0.000 0.213 443 R C 2.238 178.566 176.300 0.048 0.000 1.059 443 R CA 0.755 56.872 56.100 0.028 0.000 0.997 443 R CB -0.439 29.872 30.300 0.019 0.000 0.884 443 R HN 0.450 nan 8.270 nan 0.000 0.462 444 L N 0.860 122.127 121.223 0.073 0.000 2.013 444 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 444 L C 0.561 177.482 176.870 0.086 0.000 1.073 444 L CA 1.592 56.498 54.840 0.110 0.000 0.753 444 L CB 0.109 42.289 42.059 0.202 0.000 0.890 444 L HN 0.085 nan 8.230 nan 0.000 0.432 445 D N -1.851 118.602 120.400 0.089 0.000 2.378 445 D HA 0.212 4.851 4.640 -0.001 0.000 0.265 445 D C -1.998 174.334 176.300 0.053 0.000 1.229 445 D CA -1.541 52.498 54.000 0.064 0.000 0.914 445 D CB 1.310 42.152 40.800 0.070 0.000 1.140 445 D HN 0.032 nan 8.370 nan 0.000 0.516 446 P HA -0.077 nan 4.420 nan 0.000 0.228 446 P C 1.364 178.679 177.300 0.026 0.000 1.151 446 P CA 1.002 64.120 63.100 0.030 0.000 0.770 446 P CB 0.247 31.961 31.700 0.023 0.000 0.786 447 T N -4.906 109.664 114.554 0.027 0.000 3.043 447 T HA 0.065 4.415 4.350 -0.001 0.000 0.263 447 T C 0.828 175.543 174.700 0.026 0.000 1.094 447 T CA 0.341 62.454 62.100 0.023 0.000 1.127 447 T CB -0.408 68.471 68.868 0.019 0.000 0.905 447 T HN 0.173 nan 8.240 nan 0.000 0.490 448 S N 0.202 115.922 115.700 0.034 0.000 2.548 448 S HA 0.709 5.179 4.470 -0.001 0.000 0.286 448 S C -0.825 173.804 174.600 0.048 0.000 1.098 448 S CA -1.159 57.064 58.200 0.038 0.000 0.930 448 S CB 1.417 64.641 63.200 0.040 0.000 1.070 448 S HN 0.324 nan 8.310 nan 0.000 0.480 449 I N 2.258 122.854 120.570 0.044 0.000 2.342 449 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 449 I C -0.349 175.808 176.117 0.066 0.000 1.010 449 I CA -0.376 60.952 61.300 0.045 0.000 1.308 449 I CB 1.041 39.057 38.000 0.025 0.000 1.400 449 I HN 0.686 nan 8.210 nan 0.000 0.488 450 D N 9.165 129.618 120.400 0.088 0.000 2.396 450 D HA 0.236 4.875 4.640 -0.001 0.000 0.225 450 D C -1.815 174.541 176.300 0.093 0.000 1.121 450 D CA -2.189 51.890 54.000 0.131 0.000 0.853 450 D CB 1.925 42.862 40.800 0.229 0.000 1.043 450 D HN 0.164 nan 8.370 nan 0.000 0.500 451 P HA -0.141 nan 4.420 nan 0.000 0.216 451 P C 0.671 177.996 177.300 0.042 0.000 1.157 451 P CA 1.029 64.160 63.100 0.051 0.000 0.880 451 P CB 0.444 32.176 31.700 0.053 0.000 0.791 452 D N -1.163 119.290 120.400 0.089 0.000 2.117 452 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 452 D C 2.031 178.250 176.300 -0.135 0.000 0.982 452 D CA 0.865 54.880 54.000 0.024 0.000 0.828 452 D CB -0.925 40.037 40.800 0.271 0.000 0.967 452 D HN -0.035 nan 8.370 nan 0.000 0.464 453 V N 1.161 121.079 119.914 0.006 0.000 2.407 453 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 453 V C 2.455 178.532 176.094 -0.028 0.000 1.055 453 V CA 1.363 63.641 62.300 -0.037 0.000 1.049 453 V CB -0.328 31.436 31.823 -0.099 0.000 0.662 453 V HN 0.173 nan 8.190 nan 0.000 0.455 454 Q N -1.123 118.641 119.800 -0.059 0.000 2.079 454 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 454 Q C 2.449 178.303 176.000 -0.243 0.000 0.974 454 Q CA 1.964 57.692 55.803 -0.125 0.000 0.840 454 Q CB -1.202 27.476 28.738 -0.099 0.000 0.898 454 Q HN 0.717 nan 8.270 nan 0.000 0.430 455 C N 0.337 119.544 119.300 -0.156 0.000 2.413 455 C HA -0.100 4.360 4.460 -0.001 0.000 0.276 455 C C 2.787 177.649 174.990 -0.213 0.000 1.236 455 C CA 1.349 60.325 59.018 -0.070 0.000 1.735 455 C CB -1.223 26.527 27.740 0.017 0.000 2.031 455 C HN 0.665 nan 8.230 nan 0.000 0.474 456 G N 0.159 108.755 108.800 -0.340 0.000 2.446 456 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 456 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 456 G C 1.492 175.946 174.900 -0.743 0.000 1.168 456 G CA 1.105 45.846 45.100 -0.599 0.000 0.771 456 G HN 0.528 nan 8.290 nan 0.000 0.551 457 L N 1.649 122.535 121.223 -0.561 0.000 2.083 457 L HA 0.152 4.492 4.340 -0.001 0.000 0.209 457 L C 2.791 179.347 176.870 -0.522 0.000 1.083 457 L CA 2.124 56.615 54.840 -0.581 0.000 0.752 457 L CB -0.962 40.917 42.059 -0.300 0.000 0.899 457 L HN 0.177 nan 8.230 nan 0.000 0.433 458 G N -1.445 107.068 108.800 -0.478 0.000 2.408 458 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 458 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 458 G C 1.530 176.352 174.900 -0.130 0.000 1.150 458 G CA 0.958 45.725 45.100 -0.555 0.000 0.776 458 G HN 0.323 nan 8.290 nan 0.000 0.542 459 V N 0.877 120.729 119.914 -0.104 0.000 2.358 459 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 459 V C 2.903 178.955 176.094 -0.071 0.000 1.047 459 V CA 1.353 63.652 62.300 -0.002 0.000 1.035 459 V CB -0.418 31.357 31.823 -0.079 0.000 0.658 459 V HN 0.338 nan 8.190 nan 0.000 0.452 460 L N -1.199 119.865 121.223 -0.265 0.000 2.046 460 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 460 L C 2.378 179.246 176.870 -0.004 0.000 1.077 460 L CA 1.855 56.574 54.840 -0.201 0.000 0.747 460 L CB -0.585 41.106 42.059 -0.613 0.000 0.896 460 L HN 0.256 nan 8.230 nan 0.000 0.432 461 F N -0.414 119.522 119.950 -0.024 0.000 2.365 461 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 461 F C 2.450 178.160 175.800 -0.151 0.000 1.090 461 F CA 0.502 58.469 58.000 -0.056 0.000 1.408 461 F CB -0.219 38.716 39.000 -0.109 0.000 1.060 461 F HN 0.204 nan 8.300 nan 0.000 0.534 462 N N 0.535 119.299 118.700 0.107 0.000 2.171 462 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 462 N C 1.958 177.455 175.510 -0.020 0.000 1.021 462 N CA 0.866 53.966 53.050 0.083 0.000 0.854 462 N CB -0.157 38.484 38.487 0.256 0.000 0.994 462 N HN 0.302 nan 8.380 nan 0.000 0.426 463 L N 0.931 122.158 121.223 0.005 0.000 2.083 463 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 463 L C 2.234 178.951 176.870 -0.256 0.000 1.083 463 L CA 1.158 55.953 54.840 -0.076 0.000 0.752 463 L CB -0.347 41.704 42.059 -0.014 0.000 0.899 463 L HN 0.211 nan 8.230 nan 0.000 0.433 464 S N -1.201 114.336 115.700 -0.272 0.000 2.593 464 S HA 0.175 4.645 4.470 -0.001 0.000 0.217 464 S C 1.499 175.936 174.600 -0.272 0.000 0.966 464 S CA 0.299 58.291 58.200 -0.347 0.000 0.914 464 S CB 0.512 63.609 63.200 -0.172 0.000 0.776 464 S HN 0.523 nan 8.310 nan 0.000 0.523 465 G N 1.214 109.754 108.800 -0.434 0.000 2.148 465 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.254 465 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.254 465 G C -0.134 174.345 174.900 -0.701 0.000 0.981 465 G CA 0.194 44.862 45.100 -0.720 0.000 0.670 465 G HN 0.611 nan 8.290 nan 0.000 0.528 466 E N 0.100 120.021 120.200 -0.464 0.000 2.232 466 E HA 0.388 4.737 4.350 -0.001 0.000 0.296 466 E C 0.968 177.391 176.600 -0.295 0.000 1.372 466 E CA -0.652 55.570 56.400 -0.296 0.000 1.527 466 E CB -0.139 29.432 29.700 -0.215 0.000 1.424 466 E HN 0.658 nan 8.360 nan 0.000 0.485 467 Y N 0.918 121.214 120.300 -0.007 0.000 2.207 467 Y HA -0.293 4.256 4.550 -0.001 0.000 0.287 467 Y C 2.308 178.188 175.900 -0.033 0.000 1.156 467 Y CA 1.116 59.224 58.100 0.013 0.000 1.182 467 Y CB -0.072 38.402 38.460 0.024 0.000 0.979 467 Y HN 0.418 nan 8.280 nan 0.000 0.521 468 D N 0.723 121.146 120.400 0.039 0.000 2.104 468 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 468 D C 1.435 177.664 176.300 -0.119 0.000 0.994 468 D CA 1.571 55.554 54.000 -0.029 0.000 0.830 468 D CB -0.574 40.194 40.800 -0.054 0.000 0.959 468 D HN 0.302 nan 8.370 nan 0.000 0.452 469 K N 0.491 120.717 120.400 -0.289 0.000 2.155 469 K HA 0.114 4.434 4.320 -0.001 0.000 0.203 469 K C 2.350 178.793 176.600 -0.262 0.000 1.052 469 K CA 0.953 56.972 56.287 -0.447 0.000 0.948 469 K CB -0.127 31.712 32.500 -1.102 0.000 0.728 469 K HN 0.189 nan 8.250 nan 0.000 0.448 470 A N 1.252 123.999 122.820 -0.122 0.000 1.933 470 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 470 A C 2.371 179.957 177.584 0.003 0.000 1.175 470 A CA 1.305 53.359 52.037 0.028 0.000 0.628 470 A CB -0.647 18.478 19.000 0.208 0.000 0.814 470 A HN 0.055 nan 8.150 nan 0.000 0.444 471 V N 0.661 120.624 119.914 0.082 0.000 2.287 471 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 471 V C 2.187 178.295 176.094 0.023 0.000 1.053 471 V CA 2.371 64.737 62.300 0.109 0.000 1.027 471 V CB -0.795 31.068 31.823 0.066 0.000 0.646 471 V HN 0.504 nan 8.190 nan 0.000 0.447 472 D N -0.650 119.725 120.400 -0.041 0.000 2.144 472 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 472 D C 2.161 178.409 176.300 -0.087 0.000 0.984 472 D CA 1.627 55.591 54.000 -0.060 0.000 0.834 472 D CB -0.410 40.344 40.800 -0.077 0.000 0.955 472 D HN 0.470 nan 8.370 nan 0.000 0.465 473 C N -0.111 119.094 119.300 -0.159 0.000 2.429 473 C HA -0.097 4.362 4.460 -0.001 0.000 0.277 473 C C 2.608 177.416 174.990 -0.302 0.000 1.262 473 C CA 0.215 59.073 59.018 -0.267 0.000 1.733 473 C CB -1.339 26.143 27.740 -0.429 0.000 2.010 473 C HN 0.285 nan 8.230 nan 0.000 0.483 474 F N 1.425 121.351 119.950 -0.040 0.000 2.293 474 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 474 F C 2.732 178.436 175.800 -0.160 0.000 1.089 474 F CA 1.436 59.379 58.000 -0.095 0.000 1.377 474 F CB -0.684 38.264 39.000 -0.087 0.000 1.051 474 F HN 0.297 nan 8.300 nan 0.000 0.511 475 T N -1.952 112.605 114.554 0.005 0.000 2.904 475 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 475 T C 2.116 176.771 174.700 -0.074 0.000 1.059 475 T CA 0.794 62.844 62.100 -0.083 0.000 1.137 475 T CB -0.594 68.239 68.868 -0.059 0.000 0.879 475 T HN 0.181 nan 8.240 nan 0.000 0.467 476 A N 2.062 124.850 122.820 -0.053 0.000 1.877 476 A HA 0.311 4.631 4.320 -0.001 0.000 0.216 476 A C 2.819 180.381 177.584 -0.037 0.000 1.186 476 A CA 1.885 53.897 52.037 -0.042 0.000 0.620 476 A CB -1.420 17.554 19.000 -0.043 0.000 0.822 476 A HN 0.738 nan 8.150 nan 0.000 0.443 477 A N -0.591 122.209 122.820 -0.034 0.000 1.969 477 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 477 A C 2.124 179.680 177.584 -0.047 0.000 1.169 477 A CA 1.358 53.386 52.037 -0.015 0.000 0.635 477 A CB -0.521 18.498 19.000 0.032 0.000 0.810 477 A HN 0.466 nan 8.150 nan 0.000 0.445 478 L N 0.440 121.596 121.223 -0.112 0.000 2.201 478 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 478 L C 2.888 179.696 176.870 -0.104 0.000 1.105 478 L CA 1.328 56.048 54.840 -0.201 0.000 0.775 478 L CB -0.300 41.485 42.059 -0.457 0.000 0.913 478 L HN 0.616 nan 8.230 nan 0.000 0.440 479 S N -1.304 114.357 115.700 -0.066 0.000 2.447 479 S HA -0.090 4.380 4.470 -0.001 0.000 0.233 479 S C 1.647 176.247 174.600 -0.001 0.000 1.006 479 S CA 0.928 59.115 58.200 -0.022 0.000 0.957 479 S CB -0.245 62.946 63.200 -0.015 0.000 0.773 479 S HN 0.204 nan 8.310 nan 0.000 0.507 480 V N 0.739 120.651 119.914 -0.003 0.000 3.125 480 V HA 0.296 4.415 4.120 -0.001 0.000 0.249 480 V C 1.124 177.230 176.094 0.019 0.000 1.113 480 V CA 0.534 62.843 62.300 0.015 0.000 1.106 480 V CB -0.400 31.436 31.823 0.022 0.000 0.768 480 V HN 0.397 nan 8.190 nan 0.000 0.468 481 R N 0.009 120.513 120.500 0.006 0.000 2.644 481 R HA 0.261 4.601 4.340 -0.001 0.000 0.271 481 R C -2.255 174.060 176.300 0.025 0.000 1.687 481 R CA -1.345 54.766 56.100 0.018 0.000 1.655 481 R CB 1.074 31.378 30.300 0.007 0.000 1.285 481 R HN 0.256 nan 8.270 nan 0.000 0.643 482 P HA -0.141 nan 4.420 nan 0.000 0.219 482 P C 0.191 177.694 177.300 0.338 0.000 1.146 482 P CA 1.150 64.344 63.100 0.157 0.000 0.808 482 P CB 0.262 32.054 31.700 0.153 0.000 0.779 483 N N -1.034 117.808 118.700 0.237 0.000 2.273 483 N HA 0.014 4.754 4.740 -0.001 0.000 0.231 483 N C -0.160 175.492 175.510 0.238 0.000 1.134 483 N CA 0.125 53.336 53.050 0.268 0.000 0.856 483 N CB -0.016 38.571 38.487 0.165 0.000 1.068 483 N HN 0.115 nan 8.380 nan 0.000 0.510 484 D N 1.096 121.612 120.400 0.194 0.000 2.393 484 D HA -0.027 4.613 4.640 -0.001 0.000 0.232 484 D C 1.152 177.562 176.300 0.184 0.000 1.192 484 D CA -0.566 53.461 54.000 0.044 0.000 0.882 484 D CB 0.451 41.228 40.800 -0.039 0.000 1.038 484 D HN 0.263 nan 8.370 nan 0.000 0.499 485 Y N 2.907 123.319 120.300 0.187 0.000 2.333 485 Y HA -0.107 4.443 4.550 -0.001 0.000 0.290 485 Y C 1.723 177.734 175.900 0.186 0.000 1.144 485 Y CA 0.605 58.832 58.100 0.211 0.000 1.228 485 Y CB -0.674 37.800 38.460 0.023 0.000 0.985 485 Y HN 0.300 nan 8.280 nan 0.000 0.542 486 L N 0.078 121.238 121.223 -0.105 0.000 2.046 486 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 486 L C 2.548 179.454 176.870 0.059 0.000 1.077 486 L CA 1.213 56.062 54.840 0.014 0.000 0.747 486 L CB -0.600 41.350 42.059 -0.182 0.000 0.896 486 L HN 0.306 nan 8.230 nan 0.000 0.432 487 L N -1.836 119.376 121.223 -0.017 0.000 2.083 487 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 487 L C 2.398 179.193 176.870 -0.126 0.000 1.083 487 L CA 1.475 56.250 54.840 -0.107 0.000 0.752 487 L CB -0.477 41.503 42.059 -0.132 0.000 0.899 487 L HN 0.348 nan 8.230 nan 0.000 0.433 488 W N 0.336 121.653 121.300 0.028 0.000 2.388 488 W HA -0.183 4.476 4.660 -0.001 0.000 0.294 488 W C 2.553 179.083 176.519 0.018 0.000 1.212 488 W CA 1.334 58.699 57.345 0.033 0.000 1.271 488 W CB -0.356 29.161 29.460 0.094 0.000 1.126 488 W HN 0.234 nan 8.180 nan 0.000 0.535 489 N N 0.684 119.599 118.700 0.359 0.000 2.120 489 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 489 N C 1.562 177.117 175.510 0.076 0.000 1.024 489 N CA 1.756 55.001 53.050 0.326 0.000 0.852 489 N CB -0.182 38.580 38.487 0.458 0.000 1.003 489 N HN -0.011 nan 8.380 nan 0.000 0.424 490 K N -0.332 119.971 120.400 -0.162 0.000 2.097 490 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 490 K C 1.835 178.078 176.600 -0.594 0.000 1.049 490 K CA 0.998 56.951 56.287 -0.557 0.000 0.933 490 K CB -0.267 31.512 32.500 -1.202 0.000 0.717 490 K HN 0.217 nan 8.250 nan 0.000 0.442 491 L N 0.845 121.823 121.223 -0.408 0.000 2.027 491 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 491 L C 2.104 178.890 176.870 -0.140 0.000 1.074 491 L CA 2.050 56.796 54.840 -0.156 0.000 0.745 491 L CB -1.032 40.972 42.059 -0.092 0.000 0.898 491 L HN 0.141 nan 8.230 nan 0.000 0.433 492 G N -0.834 107.818 108.800 -0.247 0.000 2.433 492 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 492 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 492 G C 1.620 176.334 174.900 -0.309 0.000 1.186 492 G CA 0.988 45.712 45.100 -0.627 0.000 0.779 492 G HN 0.667 nan 8.290 nan 0.000 0.543 493 A N 0.151 122.964 122.820 -0.012 0.000 1.908 493 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 493 A C 2.531 180.128 177.584 0.022 0.000 1.181 493 A CA 2.596 54.694 52.037 0.103 0.000 0.627 493 A CB -1.018 18.038 19.000 0.095 0.000 0.818 493 A HN 0.323 nan 8.150 nan 0.000 0.445 494 T N 0.323 114.892 114.554 0.026 0.000 2.708 494 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 494 T C 1.822 176.533 174.700 0.019 0.000 1.037 494 T CA 1.468 63.644 62.100 0.127 0.000 1.146 494 T CB -0.381 68.668 68.868 0.302 0.000 0.865 494 T HN 0.368 nan 8.240 nan 0.000 0.435 495 L N 0.723 121.933 121.223 -0.021 0.000 2.046 495 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 495 L C 3.018 179.825 176.870 -0.104 0.000 1.077 495 L CA 1.316 56.124 54.840 -0.054 0.000 0.747 495 L CB -0.645 41.368 42.059 -0.076 0.000 0.896 495 L HN 0.243 nan 8.230 nan 0.000 0.432 496 A N 0.161 122.923 122.820 -0.097 0.000 1.877 496 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 496 A C 2.027 179.501 177.584 -0.183 0.000 1.186 496 A CA 1.917 53.904 52.037 -0.085 0.000 0.620 496 A CB -0.611 18.395 19.000 0.010 0.000 0.822 496 A HN 0.441 nan 8.150 nan 0.000 0.443 497 N N 0.263 118.798 118.700 -0.275 0.000 2.289 497 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 497 N C 1.517 176.456 175.510 -0.951 0.000 1.016 497 N CA 1.274 53.996 53.050 -0.548 0.000 0.872 497 N CB -0.578 37.559 38.487 -0.584 0.000 0.973 497 N HN 0.487 nan 8.380 nan 0.000 0.433 498 G N -0.112 108.252 108.800 -0.727 0.000 3.124 498 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.212 498 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.212 498 G C 0.314 175.108 174.900 -0.175 0.000 1.181 498 G CA -0.264 44.577 45.100 -0.432 0.000 0.803 498 G HN 0.489 nan 8.290 nan 0.000 0.529 499 N N -0.643 117.946 118.700 -0.185 0.000 2.780 499 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 499 N C -0.249 175.224 175.510 -0.062 0.000 1.102 499 N CA 0.180 53.173 53.050 -0.094 0.000 0.697 499 N CB -0.316 38.137 38.487 -0.056 0.000 1.028 499 N HN 0.290 nan 8.380 nan 0.000 0.554 500 Q N -0.224 119.535 119.800 -0.069 0.000 2.470 500 Q HA 0.222 4.562 4.340 -0.001 0.000 0.389 500 Q C 0.471 176.442 176.000 -0.048 0.000 0.888 500 Q CA -0.237 55.538 55.803 -0.046 0.000 1.106 500 Q CB 0.992 29.707 28.738 -0.038 0.000 1.368 500 Q HN 0.197 nan 8.270 nan 0.000 0.403 501 S N 0.931 116.606 115.700 -0.041 0.000 2.382 501 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 501 S C 2.110 176.697 174.600 -0.022 0.000 1.027 501 S CA 1.804 59.989 58.200 -0.025 0.000 0.991 501 S CB 0.278 63.467 63.200 -0.018 0.000 0.823 501 S HN 0.768 nan 8.310 nan 0.000 0.469 502 E N 1.510 121.695 120.200 -0.025 0.000 2.085 502 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 502 E C 1.666 178.250 176.600 -0.027 0.000 0.994 502 E CA 1.700 58.087 56.400 -0.021 0.000 0.801 502 E CB -0.924 28.764 29.700 -0.019 0.000 0.743 502 E HN 0.779 nan 8.360 nan 0.000 0.453 503 E N -0.143 120.037 120.200 -0.034 0.000 2.106 503 E HA 0.108 4.457 4.350 -0.001 0.000 0.192 503 E C 2.407 178.960 176.600 -0.078 0.000 0.984 503 E CA 0.939 57.316 56.400 -0.038 0.000 0.806 503 E CB -0.159 29.524 29.700 -0.029 0.000 0.750 503 E HN 0.533 nan 8.360 nan 0.000 0.458 504 A N 0.813 123.562 122.820 -0.118 0.000 1.978 504 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 504 A C 2.433 179.804 177.584 -0.355 0.000 1.170 504 A CA 1.203 53.069 52.037 -0.285 0.000 0.636 504 A CB -0.704 18.160 19.000 -0.227 0.000 0.810 504 A HN 0.143 nan 8.150 nan 0.000 0.448 505 V N -0.212 119.649 119.914 -0.088 0.000 2.332 505 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 505 V C 3.042 179.119 176.094 -0.029 0.000 1.055 505 V CA 1.979 64.292 62.300 0.021 0.000 1.038 505 V CB -1.239 30.596 31.823 0.018 0.000 0.651 505 V HN 0.635 nan 8.190 nan 0.000 0.450 506 A N -0.138 122.650 122.820 -0.054 0.000 1.940 506 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 506 A C 2.409 179.956 177.584 -0.062 0.000 1.176 506 A CA 2.146 54.155 52.037 -0.045 0.000 0.631 506 A CB -0.685 18.306 19.000 -0.015 0.000 0.814 506 A HN 0.582 nan 8.150 nan 0.000 0.446 507 A N -1.256 121.525 122.820 -0.065 0.000 1.898 507 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 507 A C 2.092 179.678 177.584 0.005 0.000 1.181 507 A CA 1.353 53.423 52.037 0.055 0.000 0.620 507 A CB -0.841 18.157 19.000 -0.002 0.000 0.819 507 A HN 0.639 nan 8.150 nan 0.000 0.442 508 Y N -0.333 119.979 120.300 0.021 0.000 2.181 508 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 508 Y C 2.791 178.645 175.900 -0.078 0.000 1.146 508 Y CA 0.915 58.997 58.100 -0.030 0.000 1.164 508 Y CB -0.127 38.272 38.460 -0.102 0.000 0.982 508 Y HN 0.142 nan 8.280 nan 0.000 0.515 509 R N 0.325 120.851 120.500 0.043 0.000 2.091 509 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 509 R C 2.177 178.401 176.300 -0.128 0.000 1.136 509 R CA 1.374 57.447 56.100 -0.044 0.000 0.959 509 R CB -0.710 29.552 30.300 -0.064 0.000 0.856 509 R HN 0.246 nan 8.270 nan 0.000 0.437 510 R N 1.062 121.402 120.500 -0.267 0.000 2.073 510 R HA -0.007 4.333 4.340 -0.001 0.000 0.234 510 R C 2.071 178.163 176.300 -0.347 0.000 1.134 510 R CA 1.948 57.740 56.100 -0.515 0.000 0.952 510 R CB -0.945 28.598 30.300 -1.262 0.000 0.850 510 R HN 0.211 nan 8.270 nan 0.000 0.433 511 A N 0.524 123.262 122.820 -0.137 0.000 1.908 511 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 511 A C 2.340 179.982 177.584 0.097 0.000 1.181 511 A CA 1.741 53.867 52.037 0.148 0.000 0.627 511 A CB -0.715 18.537 19.000 0.420 0.000 0.818 511 A HN 0.375 nan 8.150 nan 0.000 0.445 512 L N -1.121 120.132 121.223 0.050 0.000 2.141 512 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 512 L C 2.611 179.459 176.870 -0.037 0.000 1.094 512 L CA 1.454 56.300 54.840 0.010 0.000 0.763 512 L CB -0.407 41.647 42.059 -0.008 0.000 0.908 512 L HN 0.555 nan 8.230 nan 0.000 0.437 513 E N 0.553 120.712 120.200 -0.068 0.000 2.077 513 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 513 E C 2.308 178.871 176.600 -0.062 0.000 0.989 513 E CA 1.037 57.391 56.400 -0.077 0.000 0.800 513 E CB 0.063 29.693 29.700 -0.117 0.000 0.746 513 E HN 0.468 nan 8.360 nan 0.000 0.452 514 L N -0.194 120.995 121.223 -0.058 0.000 2.131 514 L HA -0.047 4.292 4.340 -0.001 0.000 0.206 514 L C 1.372 178.205 176.870 -0.062 0.000 1.087 514 L CA 0.639 55.473 54.840 -0.009 0.000 0.767 514 L CB 0.293 42.405 42.059 0.088 0.000 0.917 514 L HN 0.046 nan 8.230 nan 0.000 0.441 515 Q N -1.084 118.622 119.800 -0.157 0.000 3.412 515 Q HA 0.212 4.551 4.340 -0.001 0.000 0.219 515 Q C -2.106 173.805 176.000 -0.148 0.000 0.913 515 Q CA -1.758 53.871 55.803 -0.292 0.000 0.722 515 Q CB 1.382 29.577 28.738 -0.906 0.000 1.385 515 Q HN -0.051 nan 8.270 nan 0.000 0.461 516 P HA -0.105 nan 4.420 nan 0.000 0.218 516 P C 0.919 178.203 177.300 -0.026 0.000 1.146 516 P CA 1.409 64.485 63.100 -0.041 0.000 0.813 516 P CB 0.310 31.988 31.700 -0.037 0.000 0.778 517 G N -2.433 106.343 108.800 -0.039 0.000 3.181 517 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 517 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 517 G C -0.134 174.794 174.900 0.046 0.000 1.182 517 G CA -0.120 44.974 45.100 -0.011 0.000 0.791 517 G HN 0.183 nan 8.290 nan 0.000 0.537 518 Y N 2.925 123.137 120.300 -0.146 0.000 2.573 518 Y HA 0.186 4.735 4.550 -0.001 0.000 0.346 518 Y C 1.421 177.290 175.900 -0.052 0.000 1.198 518 Y CA -2.174 55.850 58.100 -0.127 0.000 1.627 518 Y CB -0.221 38.116 38.460 -0.205 0.000 1.457 518 Y HN -0.000 nan 8.280 nan 0.000 0.483 519 I N 3.155 123.761 120.570 0.061 0.000 2.118 519 I HA -0.374 3.796 4.170 -0.001 0.000 0.241 519 I C 2.412 178.431 176.117 -0.164 0.000 1.070 519 I CA 1.493 62.766 61.300 -0.045 0.000 1.327 519 I CB -0.907 37.089 38.000 -0.006 0.000 1.034 519 I HN 0.457 nan 8.210 nan 0.000 0.405 520 R N 1.102 121.443 120.500 -0.265 0.000 2.119 520 R HA -0.176 4.163 4.340 -0.001 0.000 0.246 520 R C 2.470 178.510 176.300 -0.434 0.000 1.146 520 R CA 2.283 58.203 56.100 -0.300 0.000 0.962 520 R CB -0.600 29.521 30.300 -0.298 0.000 0.863 520 R HN 0.233 nan 8.270 nan 0.000 0.442 521 S N -0.399 114.801 115.700 -0.834 0.000 2.368 521 S HA -0.062 4.408 4.470 -0.001 0.000 0.224 521 S C 1.847 176.149 174.600 -0.495 0.000 1.029 521 S CA 1.220 59.063 58.200 -0.596 0.000 0.988 521 S CB -0.257 62.691 63.200 -0.420 0.000 0.838 521 S HN 0.384 nan 8.310 nan 0.000 0.462 522 R N -0.526 119.779 120.500 -0.325 0.000 2.081 522 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 522 R C 2.222 178.373 176.300 -0.249 0.000 1.131 522 R CA 1.446 57.387 56.100 -0.266 0.000 0.960 522 R CB -0.433 29.795 30.300 -0.119 0.000 0.856 522 R HN 0.495 nan 8.270 nan 0.000 0.436 523 Y N 1.695 121.852 120.300 -0.239 0.000 2.128 523 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 523 Y C 1.788 177.593 175.900 -0.159 0.000 1.154 523 Y CA 1.794 59.855 58.100 -0.065 0.000 1.149 523 Y CB -0.444 37.986 38.460 -0.051 0.000 0.976 523 Y HN 0.116 nan 8.280 nan 0.000 0.505 524 N N 0.343 118.755 118.700 -0.480 0.000 2.166 524 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 524 N C 1.858 176.834 175.510 -0.890 0.000 1.019 524 N CA 1.319 53.931 53.050 -0.729 0.000 0.856 524 N CB -0.622 37.341 38.487 -0.873 0.000 0.993 524 N HN 0.417 nan 8.380 nan 0.000 0.426 525 L N 0.892 121.525 121.223 -0.983 0.000 2.083 525 L HA 0.035 4.374 4.340 -0.001 0.000 0.209 525 L C 2.041 178.529 176.870 -0.636 0.000 1.083 525 L CA 1.627 55.990 54.840 -0.796 0.000 0.752 525 L CB -1.139 40.415 42.059 -0.841 0.000 0.899 525 L HN 0.122 nan 8.230 nan 0.000 0.433 526 G N -0.375 108.017 108.800 -0.679 0.000 2.422 526 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 526 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 526 G C 1.653 176.299 174.900 -0.424 0.000 1.146 526 G CA 1.056 45.663 45.100 -0.823 0.000 0.769 526 G HN 0.468 nan 8.290 nan 0.000 0.547 527 I N 0.828 121.245 120.570 -0.256 0.000 2.226 527 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 527 I C 2.986 179.050 176.117 -0.089 0.000 1.100 527 I CA 1.022 62.257 61.300 -0.109 0.000 1.374 527 I CB -0.201 37.649 38.000 -0.250 0.000 1.057 527 I HN 0.095 nan 8.210 nan 0.000 0.413 528 S N -0.120 115.509 115.700 -0.119 0.000 2.382 528 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 528 S C 2.181 176.748 174.600 -0.054 0.000 1.027 528 S CA 1.322 59.498 58.200 -0.041 0.000 0.991 528 S CB -0.354 62.873 63.200 0.046 0.000 0.823 528 S HN 0.491 nan 8.310 nan 0.000 0.469 529 C N 1.261 120.507 119.300 -0.089 0.000 2.429 529 C HA -0.021 4.439 4.460 -0.001 0.000 0.277 529 C C 2.394 177.344 174.990 -0.066 0.000 1.262 529 C CA 0.296 59.270 59.018 -0.074 0.000 1.733 529 C CB -1.363 26.338 27.740 -0.065 0.000 2.010 529 C HN 0.565 nan 8.230 nan 0.000 0.483 530 I N 1.526 122.095 120.570 -0.003 0.000 2.163 530 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 530 I C 2.072 178.216 176.117 0.045 0.000 1.085 530 I CA 1.549 62.910 61.300 0.102 0.000 1.347 530 I CB -0.640 37.463 38.000 0.171 0.000 1.044 530 I HN 0.406 nan 8.210 nan 0.000 0.408 531 N N 0.879 119.586 118.700 0.012 0.000 2.289 531 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 531 N C 1.701 177.196 175.510 -0.025 0.000 1.016 531 N CA 1.179 54.230 53.050 0.000 0.000 0.872 531 N CB -0.266 38.211 38.487 -0.015 0.000 0.973 531 N HN 0.388 nan 8.380 nan 0.000 0.433 532 L N -0.946 120.244 121.223 -0.056 0.000 2.558 532 L HA 0.189 4.528 4.340 -0.001 0.000 0.225 532 L C 1.321 178.111 176.870 -0.134 0.000 1.128 532 L CA 0.288 55.083 54.840 -0.075 0.000 0.868 532 L CB -0.091 41.928 42.059 -0.066 0.000 1.006 532 L HN 0.207 nan 8.230 nan 0.000 0.454 533 G N 0.188 108.844 108.800 -0.240 0.000 2.176 533 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.253 533 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.253 533 G C 0.471 174.969 174.900 -0.669 0.000 0.979 533 G CA 0.057 44.851 45.100 -0.509 0.000 0.641 533 G HN 0.432 nan 8.290 nan 0.000 0.530 534 A N 0.447 123.037 122.820 -0.384 0.000 3.056 534 A HA 0.658 4.978 4.320 -0.001 0.000 0.274 534 A C 0.986 178.461 177.584 -0.183 0.000 1.661 534 A CA 0.714 52.616 52.037 -0.225 0.000 1.363 534 A CB -0.583 18.350 19.000 -0.112 0.000 1.139 534 A HN 0.659 nan 8.150 nan 0.000 0.598 535 H N 0.174 119.259 119.070 0.024 0.000 2.387 535 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 535 H C 2.287 177.630 175.328 0.025 0.000 1.090 535 H CA 1.886 57.956 56.048 0.038 0.000 1.332 535 H CB 0.198 30.001 29.762 0.069 0.000 1.386 535 H HN 0.649 nan 8.280 nan 0.000 0.516 536 R N 1.254 121.841 120.500 0.144 0.000 2.081 536 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 536 R C 1.780 178.068 176.300 -0.021 0.000 1.131 536 R CA 1.608 57.782 56.100 0.124 0.000 0.960 536 R CB 0.069 30.462 30.300 0.155 0.000 0.856 536 R HN 0.433 nan 8.270 nan 0.000 0.436 537 E N -0.148 120.015 120.200 -0.063 0.000 2.110 537 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 537 E C 1.933 178.383 176.600 -0.250 0.000 0.988 537 E CA 1.063 57.356 56.400 -0.178 0.000 0.804 537 E CB -0.079 29.557 29.700 -0.106 0.000 0.745 537 E HN 0.472 nan 8.360 nan 0.000 0.458 538 A N 0.917 123.640 122.820 -0.162 0.000 1.877 538 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 538 A C 2.509 179.786 177.584 -0.512 0.000 1.186 538 A CA 1.298 53.135 52.037 -0.333 0.000 0.620 538 A CB -0.779 18.165 19.000 -0.094 0.000 0.822 538 A HN 0.122 nan 8.150 nan 0.000 0.443 539 V N 0.068 119.857 119.914 -0.209 0.000 2.287 539 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 539 V C 2.443 178.331 176.094 -0.343 0.000 1.053 539 V CA 2.468 64.635 62.300 -0.222 0.000 1.027 539 V CB -0.940 30.569 31.823 -0.523 0.000 0.646 539 V HN 0.657 nan 8.190 nan 0.000 0.447 540 E N -1.006 118.968 120.200 -0.377 0.000 2.058 540 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 540 E C 2.272 178.669 176.600 -0.339 0.000 0.997 540 E CA 1.567 57.764 56.400 -0.339 0.000 0.801 540 E CB -0.223 29.268 29.700 -0.347 0.000 0.746 540 E HN 0.671 nan 8.360 nan 0.000 0.450 541 H N -0.339 118.530 119.070 -0.336 0.000 2.319 541 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 541 H C 2.128 177.293 175.328 -0.271 0.000 1.092 541 H CA 1.320 57.155 56.048 -0.354 0.000 1.302 541 H CB -0.559 28.897 29.762 -0.511 0.000 1.373 541 H HN 0.247 nan 8.280 nan 0.000 0.497 542 F N 0.677 120.609 119.950 -0.030 0.000 2.134 542 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 542 F C 2.717 178.399 175.800 -0.198 0.000 1.097 542 F CA 0.351 58.295 58.000 -0.094 0.000 1.264 542 F CB -0.392 38.542 39.000 -0.110 0.000 1.001 542 F HN -0.003 nan 8.300 nan 0.000 0.479 543 L N -0.234 120.961 121.223 -0.047 0.000 2.046 543 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 543 L C 2.519 179.327 176.870 -0.103 0.000 1.077 543 L CA 1.069 55.828 54.840 -0.135 0.000 0.747 543 L CB -0.623 41.355 42.059 -0.135 0.000 0.896 543 L HN 0.115 nan 8.230 nan 0.000 0.432 544 E N 0.386 120.540 120.200 -0.077 0.000 2.051 544 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 544 E C 2.306 178.879 176.600 -0.044 0.000 0.991 544 E CA 1.436 57.805 56.400 -0.052 0.000 0.799 544 E CB -0.242 29.435 29.700 -0.038 0.000 0.748 544 E HN 0.479 nan 8.360 nan 0.000 0.449 545 A N 1.490 124.290 122.820 -0.032 0.000 1.858 545 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 545 A C 2.437 179.976 177.584 -0.076 0.000 1.190 545 A CA 1.298 53.315 52.037 -0.033 0.000 0.617 545 A CB -0.876 18.133 19.000 0.016 0.000 0.827 545 A HN 0.175 nan 8.150 nan 0.000 0.443 546 L N -0.448 120.689 121.223 -0.144 0.000 2.079 546 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 546 L C 2.498 179.301 176.870 -0.111 0.000 1.081 546 L CA 1.626 56.338 54.840 -0.215 0.000 0.752 546 L CB -0.562 41.208 42.059 -0.483 0.000 0.896 546 L HN 0.475 nan 8.230 nan 0.000 0.433 547 N N 0.039 118.688 118.700 -0.086 0.000 2.270 547 N HA -0.176 4.563 4.740 -0.001 0.000 0.181 547 N C 1.843 177.341 175.510 -0.020 0.000 1.016 547 N CA 1.107 54.136 53.050 -0.035 0.000 0.870 547 N CB -0.027 38.444 38.487 -0.028 0.000 0.979 547 N HN 0.190 nan 8.380 nan 0.000 0.431 548 M N 0.009 119.593 119.600 -0.027 0.000 2.175 548 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 548 M C 1.794 178.089 176.300 -0.010 0.000 1.063 548 M CA 1.360 56.650 55.300 -0.016 0.000 1.119 548 M CB 0.069 32.659 32.600 -0.017 0.000 1.377 548 M HN 0.210 nan 8.290 nan 0.000 0.415 549 Q N -0.796 118.996 119.800 -0.013 0.000 2.049 549 Q HA -0.185 4.154 4.340 -0.001 0.000 0.198 549 Q C 2.135 178.144 176.000 0.014 0.000 0.971 549 Q CA 1.336 57.139 55.803 0.001 0.000 0.833 549 Q CB -0.311 28.424 28.738 -0.004 0.000 0.896 549 Q HN 0.496 nan 8.270 nan 0.000 0.434 550 R N 1.612 122.124 120.500 0.020 0.000 2.091 550 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 550 R C 1.007 177.322 176.300 0.026 0.000 1.136 550 R CA 1.220 57.342 56.100 0.038 0.000 0.959 550 R CB 0.055 30.387 30.300 0.053 0.000 0.856 550 R HN 0.031 nan 8.270 nan 0.000 0.437 551 K N 0.751 121.160 120.400 0.015 0.000 2.914 551 K HA 0.032 4.352 4.320 -0.001 0.000 0.246 551 K C -0.347 176.255 176.600 0.004 0.000 0.949 551 K CA -0.027 56.265 56.287 0.009 0.000 1.136 551 K CB 0.223 32.725 32.500 0.003 0.000 0.976 551 K HN 0.084 nan 8.250 nan 0.000 0.473 560 G N 0.296 109.119 108.800 0.039 0.000 2.569 560 G HA2 0.678 4.637 3.960 -0.001 0.000 0.249 560 G HA3 0.678 4.637 3.960 -0.001 0.000 0.249 560 G C 0.683 175.618 174.900 0.057 0.000 1.216 560 G CA 0.390 45.514 45.100 0.040 0.000 0.845 560 G HN 1.639 nan 8.290 nan 0.000 0.568 561 A N 1.316 124.171 122.820 0.058 0.000 2.454 561 A HA 0.560 4.879 4.320 -0.001 0.000 0.260 561 A C 0.489 178.119 177.584 0.076 0.000 1.106 561 A CA 0.007 52.086 52.037 0.070 0.000 0.780 561 A CB 0.054 19.094 19.000 0.066 0.000 1.044 561 A HN 0.622 nan 8.150 nan 0.000 0.498 562 M N 1.759 121.428 119.600 0.116 0.000 2.478 562 M HA 0.264 4.744 4.480 -0.001 0.000 0.327 562 M C 0.218 176.589 176.300 0.119 0.000 1.187 562 M CA -0.181 55.194 55.300 0.125 0.000 1.022 562 M CB 1.755 34.513 32.600 0.263 0.000 1.629 562 M HN 0.620 nan 8.290 nan 0.000 0.461 563 S N 1.948 117.665 115.700 0.030 0.000 2.481 563 S HA 0.059 4.528 4.470 -0.001 0.000 0.276 563 S C 0.894 175.539 174.600 0.074 0.000 1.247 563 S CA -0.537 57.658 58.200 -0.009 0.000 1.053 563 S CB 0.564 63.681 63.200 -0.138 0.000 0.925 563 S HN 0.561 nan 8.310 nan 0.000 0.491 564 E N 2.886 123.147 120.200 0.100 0.000 2.204 564 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 564 E C 1.767 178.407 176.600 0.066 0.000 0.990 564 E CA 0.722 57.210 56.400 0.146 0.000 0.821 564 E CB -0.193 29.536 29.700 0.048 0.000 0.750 564 E HN 0.659 nan 8.360 nan 0.000 0.477 565 N N 0.943 119.610 118.700 -0.054 0.000 2.166 565 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 565 N C 1.748 177.116 175.510 -0.238 0.000 1.019 565 N CA 0.972 53.939 53.050 -0.138 0.000 0.856 565 N CB -0.124 38.238 38.487 -0.210 0.000 0.993 565 N HN 0.142 nan 8.380 nan 0.000 0.426 566 I N -1.385 118.979 120.570 -0.342 0.000 2.286 566 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 566 I C 1.677 177.630 176.117 -0.273 0.000 1.104 566 I CA 0.627 61.682 61.300 -0.408 0.000 1.397 566 I CB -0.358 37.395 38.000 -0.411 0.000 1.072 566 I HN 0.220 nan 8.210 nan 0.000 0.417 567 W N 0.873 122.069 121.300 -0.172 0.000 2.335 567 W HA -0.281 4.378 4.660 -0.001 0.000 0.311 567 W C 3.159 179.592 176.519 -0.142 0.000 1.213 567 W CA 1.740 59.011 57.345 -0.124 0.000 1.274 567 W CB -0.442 28.968 29.460 -0.083 0.000 1.148 567 W HN 0.038 nan 8.180 nan 0.000 0.498 568 S N -0.667 115.103 115.700 0.117 0.000 2.359 568 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 568 S C 1.754 176.315 174.600 -0.064 0.000 1.035 568 S CA 2.147 60.360 58.200 0.020 0.000 1.018 568 S CB -0.709 62.493 63.200 0.002 0.000 0.876 568 S HN 0.197 nan 8.310 nan 0.000 0.448 569 T N 2.583 117.046 114.554 -0.152 0.000 2.867 569 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 569 T C 1.681 176.128 174.700 -0.422 0.000 1.057 569 T CA 1.259 63.193 62.100 -0.277 0.000 1.136 569 T CB -0.418 68.254 68.868 -0.328 0.000 0.874 569 T HN 0.378 nan 8.240 nan 0.000 0.466 570 L N 1.655 122.600 121.223 -0.463 0.000 2.017 570 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 570 L C 2.413 179.263 176.870 -0.034 0.000 1.073 570 L CA 1.792 56.483 54.840 -0.249 0.000 0.745 570 L CB -0.567 41.397 42.059 -0.157 0.000 0.894 570 L HN -0.034 nan 8.230 nan 0.000 0.432 571 R N -0.237 120.265 120.500 0.004 0.000 2.091 571 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 571 R C 2.158 178.427 176.300 -0.052 0.000 1.136 571 R CA 2.156 58.265 56.100 0.015 0.000 0.959 571 R CB -1.156 29.148 30.300 0.007 0.000 0.856 571 R HN 0.507 nan 8.270 nan 0.000 0.437 572 L N 0.125 121.308 121.223 -0.066 0.000 2.046 572 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 572 L C 2.098 178.945 176.870 -0.038 0.000 1.077 572 L CA 2.298 57.096 54.840 -0.070 0.000 0.747 572 L CB -1.077 40.945 42.059 -0.062 0.000 0.896 572 L HN 0.247 nan 8.230 nan 0.000 0.432 573 A N -0.520 122.309 122.820 0.016 0.000 1.933 573 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 573 A C 2.272 179.899 177.584 0.072 0.000 1.175 573 A CA 1.871 53.963 52.037 0.092 0.000 0.628 573 A CB -0.899 18.265 19.000 0.273 0.000 0.814 573 A HN 0.522 nan 8.150 nan 0.000 0.444 574 L N -0.523 120.761 121.223 0.102 0.000 2.083 574 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 574 L C 2.818 179.843 176.870 0.258 0.000 1.083 574 L CA 1.421 56.394 54.840 0.221 0.000 0.752 574 L CB -0.358 41.884 42.059 0.306 0.000 0.899 574 L HN 0.323 nan 8.230 nan 0.000 0.433 575 S N -0.536 115.201 115.700 0.061 0.000 2.368 575 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 575 S C 1.971 176.575 174.600 0.006 0.000 1.029 575 S CA 1.260 59.468 58.200 0.014 0.000 0.988 575 S CB -0.139 62.962 63.200 -0.165 0.000 0.838 575 S HN 0.331 nan 8.310 nan 0.000 0.462 576 M N 0.384 119.911 119.600 -0.122 0.000 2.229 576 M HA -0.054 4.425 4.480 -0.001 0.000 0.264 576 M C 2.071 178.184 176.300 -0.311 0.000 1.063 576 M CA 1.002 56.096 55.300 -0.344 0.000 1.114 576 M CB -0.359 31.811 32.600 -0.717 0.000 1.387 576 M HN 0.258 nan 8.290 nan 0.000 0.420 577 L N 0.088 121.255 121.223 -0.093 0.000 2.179 577 L HA 0.149 4.489 4.340 -0.001 0.000 0.208 577 L C 1.309 178.246 176.870 0.111 0.000 1.096 577 L CA 1.829 56.724 54.840 0.091 0.000 0.779 577 L CB -0.533 41.651 42.059 0.208 0.000 0.922 577 L HN 0.495 nan 8.230 nan 0.000 0.443 578 G N -0.349 108.536 108.800 0.141 0.000 2.132 578 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.228 578 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.228 578 G C 0.410 175.356 174.900 0.076 0.000 1.000 578 G CA 0.428 45.612 45.100 0.141 0.000 0.693 578 G HN 0.428 nan 8.290 nan 0.000 0.515 579 Q N 1.476 121.344 119.800 0.113 0.000 3.184 579 Q HA 0.523 4.862 4.340 -0.001 0.000 0.288 579 Q C 1.892 177.672 176.000 -0.367 0.000 1.412 579 Q CA 0.817 56.614 55.803 -0.011 0.000 0.991 579 Q CB -0.341 28.503 28.738 0.177 0.000 1.688 579 Q HN 0.665 nan 8.270 nan 0.000 0.554 580 S N 0.448 115.749 115.700 -0.665 0.000 2.440 580 S HA -0.199 4.270 4.470 -0.001 0.000 0.240 580 S C 0.994 175.153 174.600 -0.735 0.000 1.014 580 S CA 1.365 58.789 58.200 -1.293 0.000 0.980 580 S CB -0.049 62.786 63.200 -0.607 0.000 0.775 580 S HN 0.546 nan 8.310 nan 0.000 0.499 581 D N 1.981 122.168 120.400 -0.355 0.000 2.310 581 D HA 0.144 4.783 4.640 -0.001 0.000 0.212 581 D C 1.771 178.021 176.300 -0.084 0.000 0.965 581 D CA 1.124 55.019 54.000 -0.175 0.000 0.879 581 D CB -0.245 40.483 40.800 -0.120 0.000 0.921 581 D HN 0.644 nan 8.370 nan 0.000 0.510 582 A N -0.430 122.361 122.820 -0.049 0.000 2.267 582 A HA 0.006 4.325 4.320 -0.001 0.000 0.213 582 A C 1.350 179.101 177.584 0.279 0.000 1.192 582 A CA -0.150 51.982 52.037 0.158 0.000 0.851 582 A CB -0.234 18.959 19.000 0.321 0.000 0.881 582 A HN 0.048 nan 8.150 nan 0.000 0.494 583 Y N 0.441 120.796 120.300 0.092 0.000 2.097 583 Y HA -0.158 4.392 4.550 -0.001 0.000 0.282 583 Y C 2.687 178.619 175.900 0.054 0.000 1.152 583 Y CA 0.785 58.927 58.100 0.070 0.000 1.136 583 Y CB -1.519 36.969 38.460 0.046 0.000 0.975 583 Y HN 0.303 nan 8.280 nan 0.000 0.498 584 G N -0.325 108.598 108.800 0.206 0.000 2.446 584 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 584 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 584 G C 1.981 176.932 174.900 0.085 0.000 1.168 584 G CA 1.631 46.798 45.100 0.111 0.000 0.771 584 G HN 0.492 nan 8.290 nan 0.000 0.551 585 A N 0.980 123.865 122.820 0.108 0.000 1.933 585 A HA 0.275 4.595 4.320 -0.001 0.000 0.218 585 A C 2.801 180.454 177.584 0.116 0.000 1.175 585 A CA 2.271 54.371 52.037 0.105 0.000 0.628 585 A CB -0.701 18.384 19.000 0.143 0.000 0.814 585 A HN 0.801 nan 8.150 nan 0.000 0.444 586 A N 0.207 123.136 122.820 0.182 0.000 1.873 586 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 586 A C 1.770 179.359 177.584 0.008 0.000 1.186 586 A CA 1.778 53.948 52.037 0.222 0.000 0.616 586 A CB -0.624 18.534 19.000 0.264 0.000 0.823 586 A HN 0.440 nan 8.150 nan 0.000 0.442 587 D N 0.285 120.690 120.400 0.009 0.000 2.149 587 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 587 D C 1.873 178.083 176.300 -0.151 0.000 0.990 587 D CA 1.640 55.602 54.000 -0.063 0.000 0.839 587 D CB -0.360 40.429 40.800 -0.019 0.000 0.948 587 D HN 0.446 nan 8.370 nan 0.000 0.460 588 A N -0.070 122.671 122.820 -0.132 0.000 2.238 588 A HA 0.093 4.412 4.320 -0.001 0.000 0.208 588 A C 0.596 177.997 177.584 -0.304 0.000 1.177 588 A CA 0.016 51.954 52.037 -0.166 0.000 0.804 588 A CB -0.086 18.866 19.000 -0.080 0.000 0.823 588 A HN 0.005 nan 8.150 nan 0.000 0.482 589 R N -0.504 119.656 120.500 -0.567 0.000 3.641 589 R HA -0.154 4.185 4.340 -0.001 0.000 0.286 589 R C -0.562 175.494 176.300 -0.406 0.000 1.153 589 R CA 0.878 56.290 56.100 -1.146 0.000 0.775 589 R CB -2.514 27.156 30.300 -1.051 0.000 1.215 589 R HN 0.596 nan 8.270 nan 0.000 0.474 590 D N 0.045 120.394 120.400 -0.085 0.000 2.522 590 D HA 0.098 4.737 4.640 -0.001 0.000 0.218 590 D C 1.095 177.570 176.300 0.292 0.000 1.149 590 D CA -0.323 53.736 54.000 0.099 0.000 0.981 590 D CB 0.313 41.151 40.800 0.064 0.000 1.041 590 D HN 0.149 nan 8.370 nan 0.000 0.518 591 L N 2.777 124.258 121.223 0.430 0.000 2.083 591 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 591 L C 1.982 178.972 176.870 0.199 0.000 1.083 591 L CA 1.565 56.636 54.840 0.385 0.000 0.752 591 L CB -0.561 41.690 42.059 0.320 0.000 0.899 591 L HN 0.241 nan 8.230 nan 0.000 0.433 592 S N -0.995 114.798 115.700 0.155 0.000 2.365 592 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 592 S C 1.814 176.479 174.600 0.107 0.000 1.039 592 S CA 1.891 60.155 58.200 0.106 0.000 1.033 592 S CB -0.660 62.589 63.200 0.082 0.000 0.887 592 S HN 0.606 nan 8.310 nan 0.000 0.447 593 T N 2.890 117.515 114.554 0.119 0.000 2.708 593 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 593 T C 1.792 176.581 174.700 0.147 0.000 1.037 593 T CA 1.115 63.281 62.100 0.111 0.000 1.146 593 T CB -0.500 68.431 68.868 0.105 0.000 0.865 593 T HN 0.247 nan 8.240 nan 0.000 0.435 594 L N 0.403 121.747 121.223 0.202 0.000 2.046 594 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 594 L C 2.528 179.569 176.870 0.285 0.000 1.077 594 L CA 1.073 56.080 54.840 0.279 0.000 0.747 594 L CB -0.699 41.518 42.059 0.264 0.000 0.896 594 L HN 0.246 nan 8.230 nan 0.000 0.432 595 L N -0.698 120.628 121.223 0.173 0.000 2.012 595 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 595 L C 2.661 179.615 176.870 0.139 0.000 1.073 595 L CA 1.834 56.754 54.840 0.133 0.000 0.748 595 L CB -0.942 41.164 42.059 0.078 0.000 0.891 595 L HN 0.292 nan 8.230 nan 0.000 0.431 596 T N -0.579 114.038 114.554 0.106 0.000 2.746 596 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 596 T C 1.914 176.640 174.700 0.044 0.000 1.039 596 T CA 1.376 63.515 62.100 0.064 0.000 1.142 596 T CB -0.196 68.699 68.868 0.045 0.000 0.866 596 T HN 0.228 nan 8.240 nan 0.000 0.444 597 M N 0.057 119.691 119.600 0.058 0.000 2.202 597 M HA -0.026 4.453 4.480 -0.001 0.000 0.262 597 M C 0.831 176.972 176.300 -0.265 0.000 1.063 597 M CA 1.619 56.869 55.300 -0.084 0.000 1.097 597 M CB -0.314 32.253 32.600 -0.056 0.000 1.382 597 M HN 0.189 nan 8.290 nan 0.000 0.413 598 F N -0.139 119.816 119.950 0.008 0.000 2.730 598 F HA 0.331 4.858 4.527 -0.000 0.000 0.295 598 F C 1.420 177.211 175.800 -0.016 0.000 1.143 598 F CA 0.000 57.998 58.000 -0.004 0.000 1.367 598 F CB -0.367 38.630 39.000 -0.004 0.000 0.970 598 F HN 0.285 nan 8.300 nan 0.000 0.514 599 G N 1.178 110.015 108.800 0.063 0.000 2.225 599 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 599 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 599 G C -0.075 174.852 174.900 0.045 0.000 1.024 599 G CA -0.016 45.106 45.100 0.036 0.000 0.784 599 G HN 0.350 nan 8.290 nan 0.000 0.507 600 L N 0.907 122.169 121.223 0.065 0.000 2.325 600 L HA 0.554 4.894 4.340 -0.001 0.000 0.278 600 L C -1.486 175.403 176.870 0.032 0.000 1.023 600 L CA -2.440 52.424 54.840 0.040 0.000 0.811 600 L CB 1.855 43.938 42.059 0.040 0.000 1.249 600 L HN -0.040 nan 8.230 nan 0.000 0.431 601 P HA 0.117 nan 4.420 nan 0.000 0.274 601 P C -0.968 176.344 177.300 0.019 0.000 1.231 601 P CA -0.565 62.544 63.100 0.016 0.000 0.790 601 P CB 0.873 32.577 31.700 0.008 0.000 0.951 602 Q N 0.000 119.813 119.800 0.021 0.000 2.315 602 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 602 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 602 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 602 Q HN 0.000 nan 8.270 nan 0.000 0.481