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 1svo_1_A DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.635 176.600 0.058 0.000 0.988 266 K CA 0.000 56.312 56.287 0.041 0.000 0.838 266 K CB 0.000 32.523 32.500 0.039 0.000 1.064 267 Q N 1.835 121.681 119.800 0.076 0.000 2.444 267 Q HA 0.382 4.723 4.340 0.001 0.000 0.251 267 Q C -1.487 174.603 176.000 0.151 0.000 0.939 267 Q CA -0.259 55.609 55.803 0.108 0.000 0.740 267 Q CB 1.692 30.483 28.738 0.088 0.000 1.308 267 Q HN 0.070 nan 8.270 nan 0.000 0.461 268 V N 2.359 122.388 119.914 0.192 0.000 2.617 268 V HA 0.100 4.220 4.120 0.001 0.000 0.304 268 V C 0.532 176.819 176.094 0.321 0.000 1.040 268 V CA 0.258 62.699 62.300 0.235 0.000 1.149 268 V CB 1.217 33.175 31.823 0.224 0.000 0.914 268 V HN 0.800 nan 8.190 nan 0.000 0.487 269 S N 4.927 120.783 115.700 0.261 0.000 2.416 269 S HA 0.107 4.578 4.470 0.001 0.000 0.302 269 S C 0.603 175.385 174.600 0.303 0.000 1.120 269 S CA -0.573 57.787 58.200 0.266 0.000 1.067 269 S CB -0.207 63.102 63.200 0.181 0.000 1.057 269 S HN 0.632 nan 8.310 nan 0.000 0.518 270 W N 4.275 125.605 121.300 0.049 0.000 2.374 270 W HA -0.018 4.642 4.660 0.001 0.000 0.288 270 W C 2.297 178.814 176.519 -0.003 0.000 1.218 270 W CA 0.746 58.103 57.345 0.020 0.000 1.245 270 W CB -0.333 29.141 29.460 0.023 0.000 1.126 270 W HN 0.636 nan 8.180 nan 0.000 0.545 271 K N 0.427 120.980 120.400 0.254 0.000 2.002 271 K HA -0.187 4.133 4.320 0.001 0.000 0.209 271 K C 2.008 178.689 176.600 0.135 0.000 1.048 271 K CA 1.536 57.916 56.287 0.156 0.000 0.930 271 K CB -0.634 31.938 32.500 0.120 0.000 0.714 271 K HN 0.118 nan 8.250 nan 0.000 0.438 272 L N 0.688 122.007 121.223 0.159 0.000 2.042 272 L HA -0.209 4.131 4.340 0.001 0.000 0.210 272 L C 2.336 179.331 176.870 0.209 0.000 1.076 272 L CA 0.977 55.958 54.840 0.235 0.000 0.749 272 L CB -0.239 41.986 42.059 0.277 0.000 0.893 272 L HN 0.101 nan 8.230 nan 0.000 0.432 273 V N -0.911 118.976 119.914 -0.046 0.000 2.407 273 V HA -0.278 3.842 4.120 0.001 0.000 0.248 273 V C 2.441 178.430 176.094 -0.176 0.000 1.055 273 V CA 2.258 64.308 62.300 -0.417 0.000 1.049 273 V CB -0.650 30.752 31.823 -0.702 0.000 0.662 273 V HN 0.484 nan 8.190 nan 0.000 0.455 274 T N -0.584 113.942 114.554 -0.046 0.000 2.867 274 T HA -0.185 4.166 4.350 0.001 0.000 0.268 274 T C 1.838 176.543 174.700 0.010 0.000 1.057 274 T CA 1.578 63.670 62.100 -0.013 0.000 1.136 274 T CB -0.089 68.804 68.868 0.042 0.000 0.874 274 T HN 0.700 nan 8.240 nan 0.000 0.466 275 E N 0.022 120.270 120.200 0.079 0.000 2.047 275 E HA -0.172 4.178 4.350 0.001 0.000 0.191 275 E C 2.044 178.712 176.600 0.114 0.000 0.987 275 E CA 0.822 57.294 56.400 0.120 0.000 0.799 275 E CB -0.279 29.539 29.700 0.197 0.000 0.752 275 E HN 0.561 nan 8.360 nan 0.000 0.449 276 Y N 1.142 121.441 120.300 -0.001 0.000 2.128 276 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 276 Y C 2.095 177.870 175.900 -0.208 0.000 1.154 276 Y CA 1.845 59.849 58.100 -0.159 0.000 1.149 276 Y CB -0.826 37.457 38.460 -0.295 0.000 0.976 276 Y HN 0.151 nan 8.280 nan 0.000 0.505 277 A N 0.550 123.167 122.820 -0.340 0.000 1.883 277 A HA -0.210 4.111 4.320 0.001 0.000 0.217 277 A C 2.301 179.718 177.584 -0.278 0.000 1.186 277 A CA 2.074 53.884 52.037 -0.380 0.000 0.624 277 A CB -0.768 18.105 19.000 -0.212 0.000 0.822 277 A HN 0.542 nan 8.150 nan 0.000 0.444 278 M N -1.201 118.306 119.600 -0.155 0.000 2.374 278 M HA -0.082 4.399 4.480 0.001 0.000 0.264 278 M C 1.820 178.068 176.300 -0.087 0.000 1.067 278 M CA 1.252 56.497 55.300 -0.091 0.000 1.103 278 M CB -0.630 31.951 32.600 -0.030 0.000 1.402 278 M HN 0.569 nan 8.290 nan 0.000 0.444 279 E N -0.741 119.386 120.200 -0.121 0.000 2.250 279 E HA -0.040 4.310 4.350 0.001 0.000 0.192 279 E C 1.371 177.879 176.600 -0.154 0.000 0.986 279 E CA 0.795 57.164 56.400 -0.052 0.000 0.849 279 E CB 0.443 30.208 29.700 0.108 0.000 0.797 279 E HN 0.301 nan 8.360 nan 0.000 0.482 280 T N 0.067 114.388 114.554 -0.388 0.000 3.065 280 T HA 0.073 4.423 4.350 0.001 0.000 0.252 280 T C 0.167 174.724 174.700 -0.239 0.000 1.099 280 T CA 0.068 61.929 62.100 -0.399 0.000 1.063 280 T CB 0.114 68.543 68.868 -0.730 0.000 0.948 280 T HN 0.100 nan 8.240 nan 0.000 0.506 281 K N 0.054 120.334 120.400 -0.199 0.000 3.129 281 K HA -0.155 4.165 4.320 0.001 0.000 0.273 281 K C -0.106 176.410 176.600 -0.140 0.000 1.123 281 K CA 0.054 56.264 56.287 -0.130 0.000 0.800 281 K CB -2.320 30.130 32.500 -0.084 0.000 1.238 281 K HN 0.462 nan 8.250 nan 0.000 0.492 282 C N 2.273 121.456 119.300 -0.195 0.000 2.349 282 C HA 0.189 4.649 4.460 0.001 0.000 0.348 282 C C 1.122 176.038 174.990 -0.123 0.000 1.223 282 C CA 0.110 59.026 59.018 -0.170 0.000 1.746 282 C CB -0.397 27.203 27.740 -0.234 0.000 2.360 282 C HN 0.514 nan 8.230 nan 0.000 0.533 283 D N 2.303 122.650 120.400 -0.087 0.000 2.395 283 D HA 0.121 4.761 4.640 0.001 0.000 0.213 283 D C -0.035 176.233 176.300 -0.052 0.000 1.110 283 D CA 0.046 54.008 54.000 -0.063 0.000 0.835 283 D CB -0.035 40.736 40.800 -0.049 0.000 0.965 283 D HN 0.520 nan 8.370 nan 0.000 0.505 284 D N 0.807 121.172 120.400 -0.059 0.000 2.392 284 D HA 0.076 4.716 4.640 0.001 0.000 0.228 284 D C 1.405 177.678 176.300 -0.046 0.000 1.074 284 D CA -0.483 53.490 54.000 -0.045 0.000 0.838 284 D CB 2.132 42.907 40.800 -0.041 0.000 1.067 284 D HN -0.147 nan 8.370 nan 0.000 0.511 285 V N 4.707 124.600 119.914 -0.036 0.000 2.255 285 V HA -0.247 3.873 4.120 0.001 0.000 0.247 285 V C 2.616 178.694 176.094 -0.026 0.000 1.051 285 V CA 1.308 63.588 62.300 -0.034 0.000 1.018 285 V CB -0.515 31.294 31.823 -0.023 0.000 0.641 285 V HN 0.625 nan 8.190 nan 0.000 0.445 286 L N -0.890 120.322 121.223 -0.019 0.000 2.046 286 L HA -0.185 4.155 4.340 0.001 0.000 0.208 286 L C 2.458 179.318 176.870 -0.017 0.000 1.077 286 L CA 1.296 56.128 54.840 -0.013 0.000 0.747 286 L CB -0.486 41.567 42.059 -0.010 0.000 0.896 286 L HN 0.344 nan 8.230 nan 0.000 0.432 287 L N -0.417 120.790 121.223 -0.026 0.000 2.093 287 L HA -0.196 4.144 4.340 0.001 0.000 0.208 287 L C 2.241 179.090 176.870 -0.035 0.000 1.085 287 L CA 1.448 56.269 54.840 -0.032 0.000 0.755 287 L CB -0.379 41.657 42.059 -0.039 0.000 0.904 287 L HN 0.140 nan 8.230 nan 0.000 0.435 288 L N -1.090 120.106 121.223 -0.044 0.000 2.027 288 L HA -0.142 4.199 4.340 0.001 0.000 0.206 288 L C 2.324 179.183 176.870 -0.019 0.000 1.074 288 L CA 1.840 56.655 54.840 -0.040 0.000 0.745 288 L CB -0.874 41.136 42.059 -0.081 0.000 0.898 288 L HN 0.337 nan 8.230 nan 0.000 0.433 289 L N 0.133 121.352 121.223 -0.007 0.000 1.990 289 L HA -0.105 4.235 4.340 0.001 0.000 0.213 289 L C 2.340 179.232 176.870 0.038 0.000 1.072 289 L CA 2.287 57.159 54.840 0.053 0.000 0.755 289 L CB -1.399 40.698 42.059 0.063 0.000 0.889 289 L HN 0.350 nan 8.230 nan 0.000 0.432 290 G N -1.185 107.615 108.800 -0.001 0.000 2.470 290 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 290 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 290 G C 1.448 176.297 174.900 -0.084 0.000 1.121 290 G CA 1.107 46.192 45.100 -0.025 0.000 0.766 290 G HN 0.454 nan 8.290 nan 0.000 0.553 291 M N -1.721 117.813 119.600 -0.110 0.000 2.466 291 M HA 0.214 4.694 4.480 0.001 0.000 0.265 291 M C 2.202 178.117 176.300 -0.641 0.000 1.122 291 M CA 0.344 55.500 55.300 -0.241 0.000 1.157 291 M CB 0.076 32.638 32.600 -0.064 0.000 1.352 291 M HN 0.188 nan 8.290 nan 0.000 0.464 292 Y N 1.444 121.380 120.300 -0.606 0.000 2.293 292 Y HA -0.067 4.483 4.550 0.001 0.000 0.291 292 Y C 1.899 177.430 175.900 -0.615 0.000 1.137 292 Y CA 1.358 58.942 58.100 -0.860 0.000 1.202 292 Y CB -0.157 37.856 38.460 -0.745 0.000 0.990 292 Y HN 0.088 nan 8.280 nan 0.000 0.537 293 L N -0.343 120.742 121.223 -0.230 0.000 2.275 293 L HA -0.174 4.167 4.340 0.001 0.000 0.215 293 L C 1.957 178.693 176.870 -0.223 0.000 1.119 293 L CA 1.153 55.929 54.840 -0.106 0.000 0.790 293 L CB -0.366 41.710 42.059 0.027 0.000 0.919 293 L HN 0.250 nan 8.230 nan 0.000 0.443 294 E N -0.319 119.704 120.200 -0.296 0.000 2.274 294 E HA -0.147 4.204 4.350 0.001 0.000 0.194 294 E C 1.768 178.362 176.600 -0.010 0.000 0.996 294 E CA 0.744 57.100 56.400 -0.074 0.000 0.840 294 E CB 0.030 29.679 29.700 -0.085 0.000 0.772 294 E HN 0.408 nan 8.360 nan 0.000 0.491 295 F N 1.678 121.455 119.950 -0.289 0.000 2.604 295 F HA -0.065 4.462 4.527 0.000 0.000 0.298 295 F C 2.406 178.170 175.800 -0.060 0.000 1.131 295 F CA 0.638 58.416 58.000 -0.369 0.000 1.457 295 F CB -0.824 37.881 39.000 -0.491 0.000 1.095 295 F HN 0.100 nan 8.300 nan 0.000 0.574 296 Q N -0.249 119.497 119.800 -0.091 0.000 2.364 296 Q HA -0.174 4.166 4.340 0.001 0.000 0.209 296 Q C -0.401 175.591 176.000 -0.013 0.000 0.977 296 Q CA 1.050 56.740 55.803 -0.187 0.000 0.885 296 Q CB -0.575 27.932 28.738 -0.385 0.000 0.941 296 Q HN 0.296 nan 8.270 nan 0.000 0.464 297 Y N 1.837 122.410 120.300 0.454 0.000 2.320 297 Y HA 0.231 4.781 4.550 0.000 0.000 0.324 297 Y C 0.592 176.837 175.900 0.575 0.000 1.190 297 Y CA -1.179 57.201 58.100 0.466 0.000 1.215 297 Y CB 1.138 39.783 38.460 0.307 0.000 1.221 297 Y HN 0.074 nan 8.280 nan 0.000 0.486 298 S N 2.719 118.644 115.700 0.375 0.000 2.558 298 S HA -0.104 4.366 4.470 0.001 0.000 0.293 298 S C 0.570 175.102 174.600 -0.113 0.000 1.292 298 S CA -0.440 57.597 58.200 -0.272 0.000 1.063 298 S CB -0.200 62.861 63.200 -0.233 0.000 0.831 298 S HN 0.734 nan 8.310 nan 0.000 0.499 299 F N 2.377 121.975 119.950 -0.586 0.000 2.615 299 F HA 0.259 4.786 4.527 0.001 0.000 0.297 299 F C 1.433 177.049 175.800 -0.307 0.000 1.124 299 F CA 0.099 57.709 58.000 -0.649 0.000 1.451 299 F CB -0.477 37.920 39.000 -1.005 0.000 1.103 299 F HN 0.710 nan 8.300 nan 0.000 0.569 300 E N 0.481 120.165 120.200 -0.860 0.000 2.495 300 E HA -0.090 4.260 4.350 0.001 0.000 0.204 300 E C 0.857 177.181 176.600 -0.460 0.000 1.163 300 E CA 0.486 56.406 56.400 -0.800 0.000 0.922 300 E CB -0.265 29.166 29.700 -0.449 0.000 0.918 300 E HN 0.582 nan 8.360 nan 0.000 0.537 301 M N -1.116 118.277 119.600 -0.345 0.000 1.851 301 M HA 0.057 4.537 4.480 0.001 0.000 0.395 301 M C -0.170 176.094 176.300 -0.059 0.000 0.809 301 M CA -0.181 55.019 55.300 -0.166 0.000 1.182 301 M CB 0.798 33.337 32.600 -0.102 0.000 2.382 301 M HN 0.161 nan 8.290 nan 0.000 0.840 302 C N 2.403 121.711 119.300 0.014 0.000 2.271 302 C HA -0.035 4.425 4.460 0.001 0.000 0.397 302 C C 1.905 176.984 174.990 0.148 0.000 1.533 302 C CA 0.372 59.513 59.018 0.206 0.000 1.433 302 C CB -1.034 26.998 27.740 0.487 0.000 2.511 302 C HN 0.677 nan 8.230 nan 0.000 0.610 303 L N 4.748 126.043 121.223 0.119 0.000 2.240 303 L HA -0.029 4.311 4.340 0.001 0.000 0.211 303 L C 2.633 179.581 176.870 0.129 0.000 1.106 303 L CA 1.137 56.027 54.840 0.082 0.000 0.793 303 L CB -0.345 41.738 42.059 0.041 0.000 0.927 303 L HN 0.769 nan 8.230 nan 0.000 0.446 304 K N -0.788 119.733 120.400 0.202 0.000 2.147 304 K HA -0.146 4.174 4.320 0.001 0.000 0.205 304 K C 2.075 178.897 176.600 0.370 0.000 1.049 304 K CA 1.439 57.876 56.287 0.251 0.000 0.936 304 K CB -0.197 32.431 32.500 0.212 0.000 0.722 304 K HN 0.415 nan 8.250 nan 0.000 0.446 305 C N 0.767 120.304 119.300 0.396 0.000 2.576 305 C HA 0.057 4.518 4.460 0.001 0.000 0.281 305 C C 2.546 177.612 174.990 0.126 0.000 1.292 305 C CA -0.073 59.151 59.018 0.343 0.000 1.697 305 C CB -0.708 27.262 27.740 0.383 0.000 2.109 305 C HN 0.364 nan 8.230 nan 0.000 0.497 306 I N 1.175 121.800 120.570 0.092 0.000 2.145 306 I HA -0.282 3.889 4.170 0.001 0.000 0.244 306 I C 2.269 178.377 176.117 -0.014 0.000 1.075 306 I CA 1.738 63.046 61.300 0.014 0.000 1.332 306 I CB -0.495 37.505 38.000 0.000 0.000 1.033 306 I HN 0.426 nan 8.210 nan 0.000 0.410 307 K N 0.784 121.196 120.400 0.019 0.000 2.487 307 K HA 0.003 4.323 4.320 0.001 0.000 0.192 307 K C -0.052 176.537 176.600 -0.018 0.000 1.027 307 K CA 0.038 56.327 56.287 0.005 0.000 1.054 307 K CB 0.239 32.758 32.500 0.031 0.000 0.824 307 K HN 0.108 nan 8.250 nan 0.000 0.510 308 K N 1.088 121.444 120.400 -0.074 0.000 3.278 308 K HA -0.234 4.086 4.320 0.001 0.000 0.270 308 K C 0.096 176.780 176.600 0.140 0.000 0.955 308 K CA 0.792 56.917 56.287 -0.271 0.000 0.723 308 K CB -1.543 30.622 32.500 -0.558 0.000 1.382 308 K HN 0.512 nan 8.250 nan 0.000 0.461 309 E N 0.338 120.705 120.200 0.278 0.000 2.028 309 E HA -0.126 4.224 4.350 0.001 0.000 0.191 309 E C 0.296 177.073 176.600 0.295 0.000 0.988 309 E CA 0.949 57.491 56.400 0.237 0.000 0.799 309 E CB 0.104 29.901 29.700 0.162 0.000 0.755 309 E HN 0.319 nan 8.360 nan 0.000 0.447 310 Q N -0.518 119.513 119.800 0.386 0.000 2.292 310 Q HA 0.190 4.531 4.340 0.001 0.000 0.270 310 Q C -2.207 173.774 176.000 -0.031 0.000 1.024 310 Q CA -1.940 53.995 55.803 0.220 0.000 0.768 310 Q CB 1.830 30.659 28.738 0.152 0.000 1.250 310 Q HN -0.072 nan 8.270 nan 0.000 0.447 311 P HA -0.179 nan 4.420 nan 0.000 0.218 311 P C 1.141 178.250 177.300 -0.318 0.000 1.148 311 P CA 1.450 64.047 63.100 -0.838 0.000 0.822 311 P CB 0.327 31.872 31.700 -0.260 0.000 0.784 312 S N -2.759 112.940 115.700 -0.002 0.000 2.547 312 S HA -0.153 4.317 4.470 0.001 0.000 0.235 312 S C 1.745 176.600 174.600 0.425 0.000 0.980 312 S CA 1.050 59.365 58.200 0.192 0.000 0.941 312 S CB -1.011 62.243 63.200 0.091 0.000 0.763 312 S HN 0.278 nan 8.310 nan 0.000 0.532 313 H N 0.875 120.075 119.070 0.217 0.000 2.338 313 H HA 0.158 4.714 4.556 0.001 0.000 0.291 313 H C 1.631 177.168 175.328 0.349 0.000 0.989 313 H CA 0.729 57.019 56.048 0.404 0.000 1.281 313 H CB -0.511 29.436 29.762 0.308 0.000 1.484 313 H HN 0.449 nan 8.280 nan 0.000 0.576 314 Y N 0.541 121.012 120.300 0.286 0.000 2.680 314 Y HA 0.223 4.774 4.550 0.000 0.000 0.303 314 Y C 1.028 176.938 175.900 0.017 0.000 1.166 314 Y CA 0.318 58.499 58.100 0.135 0.000 1.344 314 Y CB -0.321 38.256 38.460 0.195 0.000 1.002 314 Y HN 0.067 nan 8.280 nan 0.000 0.537 315 K N -1.189 119.176 120.400 -0.059 0.000 2.358 315 K HA 0.157 4.478 4.320 0.001 0.000 0.197 315 K C -0.198 176.045 176.600 -0.595 0.000 1.025 315 K CA 0.275 56.395 56.287 -0.277 0.000 1.104 315 K CB 0.174 32.400 32.500 -0.456 0.000 0.855 315 K HN 0.380 nan 8.250 nan 0.000 0.531 316 Y N -2.033 118.161 120.300 -0.176 0.000 2.437 316 Y HA 0.117 4.667 4.550 0.000 0.000 0.266 316 Y C 1.855 177.293 175.900 -0.770 0.000 1.077 316 Y CA -0.494 57.428 58.100 -0.297 0.000 1.235 316 Y CB -0.131 38.237 38.460 -0.154 0.000 1.303 316 Y HN 0.136 nan 8.280 nan 0.000 0.536 317 H N 0.967 119.473 119.070 -0.939 0.000 2.289 317 H HA -0.204 4.352 4.556 0.000 0.000 0.296 317 H C 2.073 177.034 175.328 -0.612 0.000 1.091 317 H CA 1.662 57.090 56.048 -1.033 0.000 1.274 317 H CB 0.395 29.849 29.762 -0.514 0.000 1.364 317 H HN 0.180 nan 8.280 nan 0.000 0.490 318 E N 1.026 120.861 120.200 -0.609 0.000 2.007 318 E HA -0.236 4.115 4.350 0.001 0.000 0.203 318 E C 2.296 178.606 176.600 -0.484 0.000 1.020 318 E CA 1.451 57.303 56.400 -0.914 0.000 0.845 318 E CB -0.392 28.710 29.700 -0.996 0.000 0.779 318 E HN 0.435 nan 8.360 nan 0.000 0.466 319 K N -0.341 119.824 120.400 -0.392 0.000 2.173 319 K HA -0.193 4.128 4.320 0.001 0.000 0.207 319 K C 1.726 178.072 176.600 -0.423 0.000 1.046 319 K CA 1.610 57.685 56.287 -0.352 0.000 0.929 319 K CB -0.130 32.175 32.500 -0.325 0.000 0.720 319 K HN 0.297 nan 8.250 nan 0.000 0.453 320 H N -1.696 117.217 119.070 -0.263 0.000 2.586 320 H HA -0.034 4.522 4.556 0.000 0.000 0.273 320 H C 1.166 176.403 175.328 -0.151 0.000 0.997 320 H CA 0.223 56.138 56.048 -0.222 0.000 1.177 320 H CB 0.187 29.707 29.762 -0.402 0.000 1.471 320 H HN 0.271 nan 8.280 nan 0.000 0.538 321 Y N 2.733 122.984 120.300 -0.081 0.000 1.993 321 Y HA -0.355 4.195 4.550 0.000 0.000 0.267 321 Y C 2.602 178.527 175.900 0.042 0.000 1.155 321 Y CA 2.031 60.157 58.100 0.044 0.000 1.105 321 Y CB -0.705 37.766 38.460 0.018 0.000 0.960 321 Y HN 0.130 nan 8.280 nan 0.000 0.486 322 A N 0.516 123.225 122.820 -0.184 0.000 1.882 322 A HA -0.440 3.881 4.320 0.001 0.000 0.220 322 A C 2.203 179.689 177.584 -0.163 0.000 1.253 322 A CA 2.868 54.776 52.037 -0.215 0.000 0.664 322 A CB -1.619 17.372 19.000 -0.015 0.000 0.838 322 A HN 0.725 nan 8.150 nan 0.000 0.460 323 N N -0.455 118.228 118.700 -0.028 0.000 2.309 323 N HA 0.020 4.761 4.740 0.001 0.000 0.182 323 N C 1.546 177.155 175.510 0.165 0.000 1.018 323 N CA 1.649 54.761 53.050 0.102 0.000 0.876 323 N CB -0.312 38.302 38.487 0.212 0.000 0.972 323 N HN 0.438 nan 8.380 nan 0.000 0.434 324 A N -0.234 122.596 122.820 0.018 0.000 2.016 324 A HA 0.261 4.581 4.320 0.001 0.000 0.217 324 A C 2.218 179.805 177.584 0.004 0.000 1.162 324 A CA 1.237 53.265 52.037 -0.016 0.000 0.662 324 A CB -0.754 18.085 19.000 -0.267 0.000 0.812 324 A HN 0.378 nan 8.150 nan 0.000 0.450 325 A N 0.036 122.744 122.820 -0.187 0.000 1.929 325 A HA 0.021 4.341 4.320 0.001 0.000 0.216 325 A C 2.011 179.552 177.584 -0.072 0.000 1.176 325 A CA 1.367 53.270 52.037 -0.224 0.000 0.628 325 A CB -0.468 18.238 19.000 -0.491 0.000 0.816 325 A HN 0.483 nan 8.150 nan 0.000 0.444 326 I N -2.171 118.394 120.570 -0.010 0.000 2.406 326 I HA -0.105 4.066 4.170 0.001 0.000 0.249 326 I C 2.251 178.419 176.117 0.084 0.000 1.122 326 I CA 0.834 62.157 61.300 0.038 0.000 1.431 326 I CB -0.288 37.751 38.000 0.066 0.000 1.087 326 I HN 0.388 nan 8.210 nan 0.000 0.424 327 F N 2.376 122.329 119.950 0.004 0.000 2.126 327 F HA -0.217 4.311 4.527 0.001 0.000 0.299 327 F C 2.445 178.232 175.800 -0.023 0.000 1.096 327 F CA 1.437 59.447 58.000 0.018 0.000 1.255 327 F CB -0.251 38.834 39.000 0.141 0.000 0.997 327 F HN 0.004 nan 8.300 nan 0.000 0.479 328 A N -1.059 121.771 122.820 0.017 0.000 2.225 328 A HA -0.144 4.176 4.320 0.001 0.000 0.215 328 A C 1.619 179.114 177.584 -0.148 0.000 1.164 328 A CA 1.738 53.714 52.037 -0.103 0.000 0.710 328 A CB -0.693 18.273 19.000 -0.056 0.000 0.780 328 A HN 0.517 nan 8.150 nan 0.000 0.473 329 D N -1.136 119.184 120.400 -0.134 0.000 2.469 329 D HA 0.120 4.760 4.640 0.001 0.000 0.213 329 D C 0.309 176.534 176.300 -0.125 0.000 1.135 329 D CA 0.114 54.052 54.000 -0.102 0.000 0.834 329 D CB 0.428 41.199 40.800 -0.049 0.000 1.009 329 D HN 0.318 nan 8.370 nan 0.000 0.507 330 S N 0.340 115.910 115.700 -0.217 0.000 2.593 330 S HA 0.107 4.578 4.470 0.001 0.000 0.269 330 S C 1.031 175.514 174.600 -0.195 0.000 1.334 330 S CA -0.042 58.035 58.200 -0.204 0.000 1.015 330 S CB 1.076 64.080 63.200 -0.327 0.000 0.912 330 S HN -0.036 nan 8.310 nan 0.000 0.541 331 K N 1.697 122.028 120.400 -0.116 0.000 2.410 331 K HA 0.149 4.470 4.320 0.001 0.000 0.200 331 K C -0.311 176.235 176.600 -0.090 0.000 1.023 331 K CA -0.028 56.206 56.287 -0.088 0.000 1.149 331 K CB -0.094 32.384 32.500 -0.037 0.000 0.859 331 K HN 0.666 nan 8.250 nan 0.000 0.514 332 N N -0.302 118.314 118.700 -0.140 0.000 2.658 332 N HA -0.025 4.716 4.740 0.001 0.000 0.238 332 N C 0.208 175.579 175.510 -0.232 0.000 1.495 332 N CA -0.295 52.679 53.050 -0.125 0.000 0.883 332 N CB -0.235 38.237 38.487 -0.024 0.000 1.463 332 N HN -0.071 nan 8.380 nan 0.000 0.531 333 Q N 0.376 119.977 119.800 -0.332 0.000 2.135 333 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 333 Q C 1.490 177.409 176.000 -0.135 0.000 0.981 333 Q CA 1.486 57.034 55.803 -0.425 0.000 0.856 333 Q CB 0.095 28.463 28.738 -0.616 0.000 0.902 333 Q HN 0.524 nan 8.270 nan 0.000 0.425 334 K N 0.649 120.985 120.400 -0.107 0.000 2.097 334 K HA -0.102 4.218 4.320 0.001 0.000 0.205 334 K C 2.033 178.586 176.600 -0.077 0.000 1.050 334 K CA 1.517 57.770 56.287 -0.057 0.000 0.938 334 K CB 0.056 32.533 32.500 -0.038 0.000 0.718 334 K HN 0.081 nan 8.250 nan 0.000 0.442 335 T N 1.526 116.024 114.554 -0.092 0.000 2.759 335 T HA -0.127 4.223 4.350 0.001 0.000 0.269 335 T C 1.770 176.360 174.700 -0.183 0.000 1.042 335 T CA 1.535 63.609 62.100 -0.044 0.000 1.140 335 T CB -0.162 68.743 68.868 0.062 0.000 0.864 335 T HN 0.192 nan 8.240 nan 0.000 0.455 336 I N 0.647 120.888 120.570 -0.547 0.000 2.179 336 I HA -0.180 3.991 4.170 0.001 0.000 0.242 336 I C 2.594 178.517 176.117 -0.323 0.000 1.088 336 I CA 0.920 61.676 61.300 -0.908 0.000 1.357 336 I CB -0.468 36.944 38.000 -0.981 0.000 1.051 336 I HN 0.298 nan 8.210 nan 0.000 0.409 337 C N 0.152 119.339 119.300 -0.188 0.000 2.419 337 C HA -0.122 4.339 4.460 0.001 0.000 0.281 337 C C 2.802 177.749 174.990 -0.072 0.000 1.336 337 C CA 0.470 59.413 59.018 -0.124 0.000 1.770 337 C CB -0.991 26.711 27.740 -0.064 0.000 1.929 337 C HN 0.518 nan 8.230 nan 0.000 0.509 338 Q N 0.380 120.154 119.800 -0.044 0.000 2.119 338 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 338 Q C 2.144 178.162 176.000 0.029 0.000 0.972 338 Q CA 1.425 57.228 55.803 -0.000 0.000 0.847 338 Q CB -0.485 28.267 28.738 0.024 0.000 0.903 338 Q HN 0.767 nan 8.270 nan 0.000 0.433 339 Q N -0.726 119.116 119.800 0.070 0.000 2.245 339 Q HA -0.003 4.337 4.340 0.001 0.000 0.201 339 Q C 1.790 177.827 176.000 0.061 0.000 0.955 339 Q CA 0.905 56.778 55.803 0.118 0.000 0.870 339 Q CB 0.087 28.992 28.738 0.279 0.000 0.945 339 Q HN 0.327 nan 8.270 nan 0.000 0.461 340 A N -0.206 122.619 122.820 0.008 0.000 1.898 340 A HA -0.113 4.207 4.320 0.001 0.000 0.216 340 A C 2.142 179.701 177.584 -0.041 0.000 1.181 340 A CA 1.361 53.377 52.037 -0.033 0.000 0.620 340 A CB -0.645 18.290 19.000 -0.109 0.000 0.819 340 A HN 0.279 nan 8.150 nan 0.000 0.442 341 V N 0.793 120.681 119.914 -0.042 0.000 2.261 341 V HA -0.234 3.886 4.120 0.001 0.000 0.246 341 V C 2.106 178.187 176.094 -0.021 0.000 1.047 341 V CA 2.266 64.541 62.300 -0.041 0.000 1.015 341 V CB -0.818 30.983 31.823 -0.037 0.000 0.642 341 V HN 0.506 nan 8.190 nan 0.000 0.446 342 D N -0.192 120.207 120.400 -0.002 0.000 2.221 342 D HA -0.144 4.496 4.640 0.001 0.000 0.204 342 D C 2.203 178.505 176.300 0.005 0.000 0.982 342 D CA 1.740 55.744 54.000 0.007 0.000 0.857 342 D CB -0.273 40.540 40.800 0.023 0.000 0.934 342 D HN 0.419 nan 8.370 nan 0.000 0.475 343 T N 0.358 114.915 114.554 0.004 0.000 2.777 343 T HA -0.067 4.283 4.350 0.001 0.000 0.266 343 T C 2.272 176.966 174.700 -0.010 0.000 1.040 343 T CA 0.549 62.651 62.100 0.003 0.000 1.141 343 T CB -0.148 68.725 68.868 0.008 0.000 0.868 343 T HN -0.006 nan 8.240 nan 0.000 0.444 344 V N 1.530 121.429 119.914 -0.025 0.000 2.427 344 V HA -0.077 4.043 4.120 0.001 0.000 0.248 344 V C 2.399 178.478 176.094 -0.025 0.000 1.051 344 V CA 1.371 63.651 62.300 -0.034 0.000 1.048 344 V CB -0.640 31.149 31.823 -0.057 0.000 0.666 344 V HN 0.434 nan 8.190 nan 0.000 0.456 345 L N 0.041 121.252 121.223 -0.019 0.000 2.109 345 L HA -0.047 4.294 4.340 0.001 0.000 0.207 345 L C 2.695 179.561 176.870 -0.007 0.000 1.086 345 L CA 1.264 56.096 54.840 -0.014 0.000 0.760 345 L CB -0.744 41.309 42.059 -0.010 0.000 0.910 345 L HN 0.331 nan 8.230 nan 0.000 0.437 346 A N 0.186 123.004 122.820 -0.004 0.000 1.972 346 A HA -0.233 4.087 4.320 0.001 0.000 0.219 346 A C 2.307 179.890 177.584 -0.001 0.000 1.169 346 A CA 1.908 53.945 52.037 0.000 0.000 0.635 346 A CB -0.294 18.708 19.000 0.004 0.000 0.810 346 A HN 0.221 nan 8.150 nan 0.000 0.446 347 K N 0.168 120.565 120.400 -0.004 0.000 2.076 347 K HA 0.032 4.352 4.320 0.001 0.000 0.204 347 K C 1.807 178.403 176.600 -0.006 0.000 1.051 347 K CA 1.603 57.888 56.287 -0.004 0.000 0.949 347 K CB -0.268 32.228 32.500 -0.006 0.000 0.726 347 K HN 0.360 nan 8.250 nan 0.000 0.443 348 K N -0.252 120.142 120.400 -0.010 0.000 2.280 348 K HA -0.116 4.205 4.320 0.001 0.000 0.202 348 K C 1.965 178.561 176.600 -0.006 0.000 1.047 348 K CA 0.946 57.227 56.287 -0.010 0.000 0.942 348 K CB 0.020 32.511 32.500 -0.015 0.000 0.739 348 K HN -0.053 nan 8.250 nan 0.000 0.457 349 R N 0.236 120.733 120.500 -0.005 0.000 2.140 349 R HA 0.021 4.361 4.340 0.001 0.000 0.213 349 R C 1.644 177.943 176.300 -0.001 0.000 1.059 349 R CA 0.915 57.014 56.100 -0.003 0.000 1.000 349 R CB -0.371 29.928 30.300 -0.001 0.000 0.910 349 R HN -0.077 nan 8.270 nan 0.000 0.455 350 V N 1.323 121.236 119.914 -0.001 0.000 2.244 350 V HA -0.196 3.925 4.120 0.001 0.000 0.244 350 V C 1.445 177.539 176.094 -0.000 0.000 1.042 350 V CA 2.234 64.534 62.300 -0.000 0.000 1.006 350 V CB -0.464 31.360 31.823 0.001 0.000 0.641 350 V HN 0.317 nan 8.190 nan 0.000 0.446 351 D N -0.247 120.153 120.400 -0.000 0.000 2.265 351 D HA -0.160 4.480 4.640 0.001 0.000 0.208 351 D C 2.320 178.621 176.300 0.002 0.000 0.977 351 D CA 1.631 55.632 54.000 0.001 0.000 0.871 351 D CB -0.189 40.611 40.800 0.000 0.000 0.925 351 D HN 0.429 nan 8.370 nan 0.000 0.485 352 S N -0.313 115.387 115.700 0.000 0.000 2.382 352 S HA -0.066 4.405 4.470 0.001 0.000 0.228 352 S C 1.907 176.506 174.600 -0.002 0.000 1.027 352 S CA 0.701 58.901 58.200 0.000 0.000 0.991 352 S CB 0.031 63.230 63.200 -0.002 0.000 0.823 352 S HN 0.225 nan 8.310 nan 0.000 0.469 353 L N -0.093 121.129 121.223 -0.003 0.000 2.515 353 L HA 0.216 4.556 4.340 0.001 0.000 0.223 353 L C 2.530 179.397 176.870 -0.006 0.000 1.079 353 L CA 0.201 55.038 54.840 -0.005 0.000 0.857 353 L CB -0.270 41.786 42.059 -0.004 0.000 1.050 353 L HN 0.269 nan 8.230 nan 0.000 0.476 354 Q N 0.133 119.931 119.800 -0.003 0.000 2.324 354 Q HA 0.197 4.537 4.340 0.001 0.000 0.207 354 Q C 0.675 176.674 176.000 -0.002 0.000 0.928 354 Q CA 0.152 55.953 55.803 -0.003 0.000 0.890 354 Q CB 0.539 29.276 28.738 -0.001 0.000 1.001 354 Q HN 0.353 nan 8.270 nan 0.000 0.517 355 L N 2.933 124.157 121.223 0.001 0.000 2.456 355 L HA 0.059 4.400 4.340 0.001 0.000 0.272 355 L C 0.868 177.740 176.870 0.003 0.000 1.189 355 L CA -0.238 54.604 54.840 0.003 0.000 0.846 355 L CB 0.455 42.518 42.059 0.007 0.000 1.111 355 L HN 0.225 nan 8.230 nan 0.000 0.475 356 T N -0.162 114.393 114.554 0.002 0.000 2.788 356 T HA 0.190 4.541 4.350 0.001 0.000 0.287 356 T C 1.196 175.908 174.700 0.020 0.000 1.007 356 T CA -0.540 61.559 62.100 -0.003 0.000 1.005 356 T CB 0.939 69.799 68.868 -0.012 0.000 1.012 356 T HN 0.555 nan 8.240 nan 0.000 0.530 357 R N 0.166 120.678 120.500 0.021 0.000 2.096 357 R HA -0.074 4.266 4.340 0.001 0.000 0.235 357 R C 2.506 178.887 176.300 0.135 0.000 1.127 357 R CA 1.631 57.788 56.100 0.095 0.000 0.968 357 R CB -0.310 29.993 30.300 0.005 0.000 0.861 357 R HN 0.855 nan 8.270 nan 0.000 0.440 358 E N 0.992 121.222 120.200 0.050 0.000 2.110 358 E HA -0.213 4.137 4.350 0.001 0.000 0.193 358 E C 1.892 178.476 176.600 -0.027 0.000 0.988 358 E CA 1.116 57.523 56.400 0.013 0.000 0.804 358 E CB 0.202 29.908 29.700 0.010 0.000 0.745 358 E HN 0.399 nan 8.360 nan 0.000 0.458 359 Q N -0.320 119.477 119.800 -0.006 0.000 2.119 359 Q HA -0.138 4.202 4.340 0.001 0.000 0.201 359 Q C 2.234 178.211 176.000 -0.038 0.000 0.972 359 Q CA 1.276 57.070 55.803 -0.015 0.000 0.847 359 Q CB -0.089 28.650 28.738 0.001 0.000 0.903 359 Q HN 0.364 nan 8.270 nan 0.000 0.433 360 M N 0.450 120.043 119.600 -0.012 0.000 2.080 360 M HA -0.204 4.277 4.480 0.001 0.000 0.260 360 M C 2.226 178.397 176.300 -0.215 0.000 1.068 360 M CA 1.411 56.690 55.300 -0.035 0.000 1.109 360 M CB -0.264 32.414 32.600 0.129 0.000 1.342 360 M HN 0.257 nan 8.290 nan 0.000 0.405 361 L N -0.442 120.598 121.223 -0.306 0.000 2.083 361 L HA -0.205 4.136 4.340 0.001 0.000 0.209 361 L C 2.207 178.749 176.870 -0.547 0.000 1.083 361 L CA 1.685 56.158 54.840 -0.612 0.000 0.752 361 L CB -0.639 41.074 42.059 -0.576 0.000 0.899 361 L HN 0.361 nan 8.230 nan 0.000 0.433 362 T N -0.078 114.300 114.554 -0.293 0.000 2.821 362 T HA -0.130 4.220 4.350 0.001 0.000 0.267 362 T C 1.629 176.334 174.700 0.008 0.000 1.046 362 T CA 1.285 63.322 62.100 -0.104 0.000 1.139 362 T CB -0.169 68.699 68.868 -0.001 0.000 0.871 362 T HN 0.345 nan 8.240 nan 0.000 0.454 363 N N 1.026 119.705 118.700 -0.035 0.000 2.084 363 N HA -0.073 4.667 4.740 0.001 0.000 0.190 363 N C 2.000 177.518 175.510 0.012 0.000 1.030 363 N CA 1.000 54.049 53.050 -0.002 0.000 0.849 363 N CB -0.382 38.092 38.487 -0.023 0.000 1.012 363 N HN 0.194 nan 8.380 nan 0.000 0.423 364 R N 0.730 121.202 120.500 -0.046 0.000 2.094 364 R HA -0.065 4.275 4.340 0.001 0.000 0.239 364 R C 1.920 178.321 176.300 0.168 0.000 1.137 364 R CA 1.257 57.353 56.100 -0.007 0.000 0.943 364 R CB -1.098 29.123 30.300 -0.132 0.000 0.850 364 R HN 0.085 nan 8.270 nan 0.000 0.433 365 F N 1.371 121.288 119.950 -0.055 0.000 2.091 365 F HA -0.212 4.315 4.527 0.000 0.000 0.299 365 F C 2.183 177.982 175.800 -0.003 0.000 1.103 365 F CA 1.491 59.486 58.000 -0.008 0.000 1.228 365 F CB -1.104 37.925 39.000 0.049 0.000 0.984 365 F HN 0.190 nan 8.300 nan 0.000 0.477 366 N N 0.270 119.092 118.700 0.205 0.000 2.149 366 N HA -0.174 4.566 4.740 0.001 0.000 0.188 366 N C 1.496 177.051 175.510 0.074 0.000 1.019 366 N CA 1.474 54.595 53.050 0.118 0.000 0.857 366 N CB -0.419 38.126 38.487 0.097 0.000 0.997 366 N HN 0.331 nan 8.380 nan 0.000 0.426 367 D N 0.822 121.258 120.400 0.061 0.000 2.178 367 D HA -0.043 4.597 4.640 0.001 0.000 0.202 367 D C 2.081 178.388 176.300 0.011 0.000 0.974 367 D CA 0.370 54.388 54.000 0.030 0.000 0.841 367 D CB 0.086 40.895 40.800 0.015 0.000 0.953 367 D HN 0.274 nan 8.370 nan 0.000 0.478 368 L N 0.358 121.586 121.223 0.008 0.000 2.156 368 L HA -0.056 4.284 4.340 0.001 0.000 0.208 368 L C 2.491 179.308 176.870 -0.089 0.000 1.095 368 L CA 0.326 55.137 54.840 -0.049 0.000 0.770 368 L CB -0.131 41.886 42.059 -0.068 0.000 0.914 368 L HN 0.010 nan 8.230 nan 0.000 0.439 369 L N -0.614 120.574 121.223 -0.057 0.000 2.109 369 L HA -0.186 4.155 4.340 0.001 0.000 0.207 369 L C 2.157 179.071 176.870 0.072 0.000 1.086 369 L CA 0.895 55.712 54.840 -0.038 0.000 0.760 369 L CB -0.478 41.603 42.059 0.037 0.000 0.910 369 L HN 0.286 nan 8.230 nan 0.000 0.437 370 D N 0.069 120.505 120.400 0.060 0.000 2.117 370 D HA -0.160 4.480 4.640 0.001 0.000 0.197 370 D C 2.293 178.618 176.300 0.042 0.000 0.987 370 D CA 1.070 55.113 54.000 0.072 0.000 0.829 370 D CB -0.066 40.765 40.800 0.052 0.000 0.961 370 D HN 0.266 nan 8.370 nan 0.000 0.460 371 R N -0.156 120.337 120.500 -0.012 0.000 2.096 371 R HA 0.005 4.345 4.340 0.001 0.000 0.235 371 R C 2.408 178.637 176.300 -0.118 0.000 1.127 371 R CA 0.916 56.976 56.100 -0.066 0.000 0.968 371 R CB -0.119 30.123 30.300 -0.097 0.000 0.861 371 R HN 0.207 nan 8.270 nan 0.000 0.440 372 M N 0.047 119.591 119.600 -0.092 0.000 2.288 372 M HA -0.103 4.378 4.480 0.001 0.000 0.266 372 M C 1.324 177.790 176.300 0.277 0.000 1.072 372 M CA 1.179 56.441 55.300 -0.064 0.000 1.132 372 M CB 0.047 32.511 32.600 -0.226 0.000 1.386 372 M HN -0.006 nan 8.290 nan 0.000 0.432 373 D N 0.821 121.423 120.400 0.335 0.000 2.123 373 D HA -0.132 4.508 4.640 0.001 0.000 0.196 373 D C 1.887 178.309 176.300 0.203 0.000 0.992 373 D CA 1.455 55.676 54.000 0.368 0.000 0.833 373 D CB -0.133 40.818 40.800 0.251 0.000 0.954 373 D HN 0.389 nan 8.370 nan 0.000 0.455 374 I N 0.194 120.823 120.570 0.099 0.000 2.277 374 I HA -0.180 3.991 4.170 0.001 0.000 0.243 374 I C 2.558 178.653 176.117 -0.037 0.000 1.094 374 I CA 0.425 61.757 61.300 0.054 0.000 1.393 374 I CB -0.185 37.841 38.000 0.042 0.000 1.078 374 I HN -0.095 nan 8.210 nan 0.000 0.417 375 M N 0.316 119.788 119.600 -0.214 0.000 2.088 375 M HA -0.237 4.243 4.480 0.001 0.000 0.256 375 M C 1.044 177.075 176.300 -0.448 0.000 1.071 375 M CA 2.211 57.201 55.300 -0.517 0.000 1.097 375 M CB -0.375 31.529 32.600 -1.160 0.000 1.315 375 M HN 0.109 nan 8.290 nan 0.000 0.406 376 F N -0.148 119.843 119.950 0.069 0.000 2.819 376 F HA 0.390 4.918 4.527 0.001 0.000 0.294 376 F C 1.082 176.935 175.800 0.088 0.000 1.166 376 F CA -0.628 57.436 58.000 0.106 0.000 1.374 376 F CB -0.960 38.163 39.000 0.205 0.000 0.956 376 F HN -0.059 nan 8.300 nan 0.000 0.509 377 G N -0.112 108.790 108.800 0.170 0.000 2.795 377 G HA2 0.331 4.291 3.960 0.001 0.000 0.267 377 G HA3 0.331 4.291 3.960 0.001 0.000 0.267 377 G C 0.877 175.824 174.900 0.078 0.000 1.362 377 G CA 0.046 45.214 45.100 0.113 0.000 1.048 377 G HN 0.167 nan 8.290 nan 0.000 0.547 378 S N -1.243 114.487 115.700 0.049 0.000 2.368 378 S HA -0.097 4.374 4.470 0.001 0.000 0.225 378 S C 1.397 176.013 174.600 0.026 0.000 1.030 378 S CA 1.746 59.962 58.200 0.027 0.000 0.999 378 S CB -0.557 62.646 63.200 0.005 0.000 0.844 378 S HN 1.065 nan 8.310 nan 0.000 0.459 379 T N -0.914 113.660 114.554 0.035 0.000 3.378 379 T HA 0.720 5.071 4.350 0.001 0.000 0.359 379 T C -0.091 174.646 174.700 0.062 0.000 1.815 379 T CA -0.232 61.891 62.100 0.037 0.000 1.509 379 T CB 0.442 69.321 68.868 0.018 0.000 1.049 379 T HN 0.568 nan 8.240 nan 0.000 0.705 380 G N 0.176 109.004 108.800 0.046 0.000 2.677 380 G HA2 0.513 4.473 3.960 0.001 0.000 0.291 380 G HA3 0.513 4.473 3.960 0.001 0.000 0.291 380 G C 0.229 175.144 174.900 0.025 0.000 1.435 380 G CA -0.309 44.806 45.100 0.025 0.000 0.826 380 G HN 0.442 nan 8.290 nan 0.000 0.491 381 S N -0.542 115.163 115.700 0.007 0.000 2.499 381 S HA 0.478 4.948 4.470 0.001 0.000 0.225 381 S C 1.513 176.150 174.600 0.062 0.000 1.050 381 S CA 1.032 59.255 58.200 0.037 0.000 0.928 381 S CB -0.143 63.082 63.200 0.041 0.000 0.803 381 S HN 1.911 nan 8.310 nan 0.000 0.506 382 A N 2.355 125.168 122.820 -0.012 0.000 2.603 382 A HA 0.173 4.493 4.320 0.001 0.000 0.235 382 A C 0.038 177.816 177.584 0.323 0.000 1.035 382 A CA 0.487 52.547 52.037 0.037 0.000 0.755 382 A CB -0.283 18.341 19.000 -0.628 0.000 0.954 382 A HN 0.417 nan 8.150 nan 0.000 0.511 383 D N 2.528 123.225 120.400 0.495 0.000 2.473 383 D HA 0.229 4.869 4.640 0.001 0.000 0.226 383 D C 0.918 177.589 176.300 0.618 0.000 1.089 383 D CA -0.414 53.851 54.000 0.441 0.000 0.883 383 D CB 0.459 41.404 40.800 0.243 0.000 1.029 383 D HN 0.454 nan 8.370 nan 0.000 0.517 384 I N 2.871 123.743 120.570 0.503 0.000 2.399 384 I HA -0.216 3.954 4.170 0.001 0.000 0.254 384 I C 1.891 178.159 176.117 0.252 0.000 1.146 384 I CA 1.218 62.620 61.300 0.170 0.000 1.412 384 I CB 0.246 38.117 38.000 -0.215 0.000 1.076 384 I HN 0.487 nan 8.210 nan 0.000 0.432 385 E N 0.603 120.995 120.200 0.319 0.000 2.150 385 E HA -0.255 4.095 4.350 0.001 0.000 0.193 385 E C 1.860 178.522 176.600 0.103 0.000 0.985 385 E CA 1.181 57.753 56.400 0.285 0.000 0.814 385 E CB -0.010 29.843 29.700 0.255 0.000 0.752 385 E HN 0.606 nan 8.360 nan 0.000 0.466 386 E N -0.869 119.379 120.200 0.081 0.000 2.274 386 E HA -0.140 4.210 4.350 0.001 0.000 0.194 386 E C 1.288 177.933 176.600 0.075 0.000 0.996 386 E CA 0.577 56.955 56.400 -0.035 0.000 0.840 386 E CB -0.001 29.574 29.700 -0.208 0.000 0.772 386 E HN 0.434 nan 8.360 nan 0.000 0.491 387 W N -0.323 121.046 121.300 0.115 0.000 2.737 387 W HA 0.080 4.740 4.660 0.000 0.000 0.262 387 W C 1.969 178.466 176.519 -0.036 0.000 1.282 387 W CA 0.167 57.568 57.345 0.093 0.000 1.386 387 W CB 0.196 29.745 29.460 0.149 0.000 1.099 387 W HN 0.032 nan 8.180 nan 0.000 0.621 388 M N -0.462 119.130 119.600 -0.012 0.000 2.447 388 M HA 0.123 4.603 4.480 0.001 0.000 0.264 388 M C 2.107 178.384 176.300 -0.037 0.000 1.095 388 M CA 1.095 56.252 55.300 -0.238 0.000 1.125 388 M CB -1.391 30.720 32.600 -0.814 0.000 1.389 388 M HN 0.046 nan 8.290 nan 0.000 0.459 389 A N 0.045 122.897 122.820 0.053 0.000 1.969 389 A HA 0.063 4.383 4.320 0.001 0.000 0.218 389 A C 2.323 180.008 177.584 0.168 0.000 1.169 389 A CA 1.728 53.857 52.037 0.153 0.000 0.635 389 A CB -1.187 18.012 19.000 0.333 0.000 0.810 389 A HN 0.481 nan 8.150 nan 0.000 0.445 390 G N -0.505 108.366 108.800 0.118 0.000 2.408 390 G HA2 -0.078 3.882 3.960 0.001 0.000 0.217 390 G HA3 -0.078 3.882 3.960 0.001 0.000 0.217 390 G C 1.480 176.512 174.900 0.221 0.000 1.150 390 G CA 1.181 46.332 45.100 0.086 0.000 0.776 390 G HN 0.291 nan 8.290 nan 0.000 0.542 391 V N 1.536 121.578 119.914 0.214 0.000 2.343 391 V HA -0.123 3.997 4.120 0.001 0.000 0.247 391 V C 3.318 179.642 176.094 0.384 0.000 1.051 391 V CA 1.995 64.471 62.300 0.293 0.000 1.036 391 V CB -0.810 31.139 31.823 0.209 0.000 0.654 391 V HN 0.466 nan 8.190 nan 0.000 0.451 392 A N -1.078 121.921 122.820 0.298 0.000 1.902 392 A HA -0.284 4.036 4.320 0.001 0.000 0.217 392 A C 1.973 179.670 177.584 0.188 0.000 1.181 392 A CA 1.991 54.108 52.037 0.134 0.000 0.623 392 A CB -0.923 18.022 19.000 -0.093 0.000 0.818 392 A HN 0.722 nan 8.150 nan 0.000 0.443 393 W N 0.445 121.782 121.300 0.061 0.000 2.355 393 W HA -0.123 4.537 4.660 0.001 0.000 0.309 393 W C 1.804 178.371 176.519 0.081 0.000 1.206 393 W CA 1.829 59.202 57.345 0.046 0.000 1.284 393 W CB -0.231 29.219 29.460 -0.017 0.000 1.145 393 W HN 0.251 nan 8.180 nan 0.000 0.502 394 L N -0.705 120.773 121.223 0.426 0.000 2.131 394 L HA -0.254 4.087 4.340 0.001 0.000 0.210 394 L C 2.527 179.453 176.870 0.094 0.000 1.092 394 L CA 1.280 56.290 54.840 0.283 0.000 0.759 394 L CB -0.994 41.266 42.059 0.336 0.000 0.903 394 L HN 0.108 nan 8.230 nan 0.000 0.435 395 H N -1.484 117.641 119.070 0.091 0.000 2.556 395 H HA -0.010 4.547 4.556 0.000 0.000 0.268 395 H C 1.376 176.690 175.328 -0.023 0.000 0.996 395 H CA 0.594 56.681 56.048 0.065 0.000 1.157 395 H CB 0.368 30.264 29.762 0.224 0.000 1.355 395 H HN 0.356 nan 8.280 nan 0.000 0.597 396 C N -0.179 119.097 119.300 -0.040 0.000 3.183 396 C HA 0.079 4.539 4.460 0.001 0.000 0.285 396 C C 2.339 177.176 174.990 -0.254 0.000 1.313 396 C CA -0.394 58.554 59.018 -0.117 0.000 1.711 396 C CB -0.486 27.165 27.740 -0.148 0.000 2.135 396 C HN 0.442 nan 8.230 nan 0.000 0.651 397 L N 0.024 121.032 121.223 -0.358 0.000 2.131 397 L HA 0.335 4.675 4.340 0.001 0.000 0.206 397 L C 0.146 176.893 176.870 -0.204 0.000 1.087 397 L CA 2.117 56.738 54.840 -0.364 0.000 0.767 397 L CB -0.043 41.824 42.059 -0.320 0.000 0.917 397 L HN 0.120 nan 8.230 nan 0.000 0.441 398 L N -0.761 120.348 121.223 -0.189 0.000 2.434 398 L HA 0.573 4.913 4.340 0.001 0.000 0.260 398 L C -2.474 174.275 176.870 -0.202 0.000 0.983 398 L CA -1.794 52.920 54.840 -0.209 0.000 0.820 398 L CB 1.651 43.582 42.059 -0.212 0.000 1.361 398 L HN -0.184 nan 8.230 nan 0.000 0.410 399 P HA 0.229 nan 4.420 nan 0.000 0.271 399 P C -0.896 176.310 177.300 -0.157 0.000 1.220 399 P CA -0.130 62.887 63.100 -0.138 0.000 0.768 399 P CB 0.300 31.932 31.700 -0.113 0.000 0.848 400 K N 1.137 121.445 120.400 -0.154 0.000 3.077 400 K HA -0.246 4.075 4.320 0.001 0.000 0.264 400 K C 0.893 177.347 176.600 -0.244 0.000 1.008 400 K CA 0.035 56.231 56.287 -0.152 0.000 0.740 400 K CB -1.251 31.214 32.500 -0.059 0.000 1.273 400 K HN 0.365 nan 8.250 nan 0.000 0.477 401 M N 1.870 121.187 119.600 -0.471 0.000 2.106 401 M HA -0.206 4.274 4.480 0.001 0.000 0.259 401 M C 1.784 177.942 176.300 -0.235 0.000 1.068 401 M CA 2.490 57.566 55.300 -0.374 0.000 1.100 401 M CB -0.209 32.109 32.600 -0.470 0.000 1.351 401 M HN 0.416 nan 8.290 nan 0.000 0.404 402 D N -1.951 118.248 120.400 -0.335 0.000 2.264 402 D HA -0.089 4.552 4.640 0.001 0.000 0.208 402 D C 1.333 177.652 176.300 0.031 0.000 0.966 402 D CA 1.464 55.396 54.000 -0.112 0.000 0.864 402 D CB -0.352 40.284 40.800 -0.274 0.000 0.933 402 D HN 0.442 nan 8.370 nan 0.000 0.499 403 S N 0.228 115.940 115.700 0.020 0.000 2.425 403 S HA -0.016 4.455 4.470 0.001 0.000 0.225 403 S C 2.341 177.062 174.600 0.201 0.000 1.024 403 S CA 0.335 58.612 58.200 0.129 0.000 0.951 403 S CB 0.079 63.326 63.200 0.079 0.000 0.796 403 S HN 0.170 nan 8.310 nan 0.000 0.498 404 V N 1.735 121.736 119.914 0.145 0.000 2.295 404 V HA -0.124 3.996 4.120 0.001 0.000 0.246 404 V C 2.327 178.636 176.094 0.358 0.000 1.049 404 V CA 1.384 63.835 62.300 0.252 0.000 1.024 404 V CB -0.841 31.078 31.823 0.160 0.000 0.648 404 V HN 0.342 nan 8.190 nan 0.000 0.447 405 V N -0.842 119.225 119.914 0.255 0.000 2.427 405 V HA -0.261 3.860 4.120 0.001 0.000 0.248 405 V C 2.237 178.507 176.094 0.293 0.000 1.051 405 V CA 2.269 64.730 62.300 0.268 0.000 1.048 405 V CB -0.777 31.173 31.823 0.212 0.000 0.666 405 V HN 0.660 nan 8.190 nan 0.000 0.456 406 Y N 1.464 121.848 120.300 0.141 0.000 2.163 406 Y HA -0.207 4.344 4.550 0.000 0.000 0.288 406 Y C 2.359 178.309 175.900 0.084 0.000 1.136 406 Y CA 1.809 59.959 58.100 0.083 0.000 1.147 406 Y CB -0.518 37.969 38.460 0.045 0.000 0.987 406 Y HN 0.311 nan 8.280 nan 0.000 0.509 407 D N -0.012 120.422 120.400 0.057 0.000 2.103 407 D HA -0.257 4.383 4.640 0.001 0.000 0.190 407 D C 2.121 178.437 176.300 0.027 0.000 0.997 407 D CA 1.872 55.881 54.000 0.015 0.000 0.833 407 D CB -1.016 39.966 40.800 0.303 0.000 0.961 407 D HN 0.417 nan 8.370 nan 0.000 0.447 408 F N 1.484 121.421 119.950 -0.022 0.000 2.115 408 F HA -0.211 4.317 4.527 0.000 0.000 0.300 408 F C 2.264 177.843 175.800 -0.369 0.000 1.092 408 F CA 1.240 58.903 58.000 -0.563 0.000 1.245 408 F CB -0.406 38.177 39.000 -0.695 0.000 0.995 408 F HN -0.085 nan 8.300 nan 0.000 0.481 409 L N 0.535 121.622 121.223 -0.227 0.000 2.083 409 L HA -0.248 4.092 4.340 0.001 0.000 0.209 409 L C 2.632 179.296 176.870 -0.344 0.000 1.083 409 L CA 1.987 56.682 54.840 -0.242 0.000 0.752 409 L CB -0.816 41.227 42.059 -0.026 0.000 0.899 409 L HN 0.238 nan 8.230 nan 0.000 0.433 410 K N -0.690 119.431 120.400 -0.466 0.000 2.155 410 K HA -0.182 4.138 4.320 0.001 0.000 0.203 410 K C 2.287 178.529 176.600 -0.596 0.000 1.052 410 K CA 1.509 57.424 56.287 -0.620 0.000 0.948 410 K CB -0.758 31.205 32.500 -0.896 0.000 0.728 410 K HN 0.251 nan 8.250 nan 0.000 0.448 411 C N 1.158 120.172 119.300 -0.476 0.000 2.432 411 C HA -0.020 4.440 4.460 0.001 0.000 0.277 411 C C 2.724 177.473 174.990 -0.402 0.000 1.249 411 C CA 0.649 59.453 59.018 -0.357 0.000 1.725 411 C CB -0.635 26.938 27.740 -0.279 0.000 2.028 411 C HN 0.562 nan 8.230 nan 0.000 0.477 412 M N 0.426 119.656 119.600 -0.617 0.000 2.117 412 M HA -0.073 4.407 4.480 0.001 0.000 0.262 412 M C 2.117 178.175 176.300 -0.403 0.000 1.065 412 M CA 1.509 56.448 55.300 -0.603 0.000 1.114 412 M CB -1.541 30.666 32.600 -0.654 0.000 1.361 412 M HN 0.306 nan 8.290 nan 0.000 0.408 413 V N -1.047 118.768 119.914 -0.164 0.000 2.379 413 V HA -0.242 3.878 4.120 0.001 0.000 0.245 413 V C 2.237 178.370 176.094 0.065 0.000 1.044 413 V CA 1.373 63.673 62.300 -0.001 0.000 1.036 413 V CB -0.942 30.960 31.823 0.132 0.000 0.664 413 V HN 0.240 nan 8.190 nan 0.000 0.453 414 Y N 0.146 120.346 120.300 -0.167 0.000 2.333 414 Y HA -0.067 4.484 4.550 0.000 0.000 0.290 414 Y C 1.533 177.353 175.900 -0.133 0.000 1.144 414 Y CA 0.413 58.439 58.100 -0.123 0.000 1.228 414 Y CB -1.214 37.187 38.460 -0.098 0.000 0.985 414 Y HN 0.453 nan 8.280 nan 0.000 0.542 415 N N 0.820 119.505 118.700 -0.026 0.000 2.684 415 N HA -0.232 4.509 4.740 0.001 0.000 0.284 415 N C -0.944 174.551 175.510 -0.025 0.000 1.067 415 N CA -0.236 52.756 53.050 -0.097 0.000 0.791 415 N CB -0.936 37.448 38.487 -0.172 0.000 0.934 415 N HN 0.241 nan 8.380 nan 0.000 0.566 416 I N 2.517 123.098 120.570 0.019 0.000 2.359 416 I HA 0.334 4.504 4.170 0.001 0.000 0.294 416 I C -1.732 174.412 176.117 0.046 0.000 0.987 416 I CA -2.187 59.135 61.300 0.038 0.000 1.225 416 I CB 1.514 39.555 38.000 0.068 0.000 1.366 416 I HN 0.188 nan 8.210 nan 0.000 0.466 417 P HA -0.099 nan 4.420 nan 0.000 0.263 417 P C -0.362 176.972 177.300 0.057 0.000 1.175 417 P CA 0.276 63.403 63.100 0.045 0.000 0.761 417 P CB 0.327 32.042 31.700 0.025 0.000 0.794 418 K N 0.709 121.150 120.400 0.068 0.000 3.274 418 K HA -0.199 4.121 4.320 0.001 0.000 0.300 418 K C 0.111 176.769 176.600 0.096 0.000 1.230 418 K CA 1.187 57.513 56.287 0.065 0.000 0.884 418 K CB -1.217 31.304 32.500 0.035 0.000 1.242 418 K HN 0.596 nan 8.250 nan 0.000 0.467 419 K N -0.236 120.239 120.400 0.125 0.000 3.147 419 K HA 0.144 4.465 4.320 0.001 0.000 0.190 419 K C 0.195 176.895 176.600 0.166 0.000 1.094 419 K CA -0.260 56.118 56.287 0.151 0.000 1.024 419 K CB 0.677 33.244 32.500 0.112 0.000 0.700 419 K HN 0.113 nan 8.250 nan 0.000 0.424 420 R N -0.256 120.364 120.500 0.199 0.000 2.437 420 R HA 0.207 4.548 4.340 0.001 0.000 0.257 420 R C -0.338 175.962 176.300 -0.001 0.000 0.927 420 R CA -0.049 56.101 56.100 0.082 0.000 1.078 420 R CB 0.383 30.730 30.300 0.078 0.000 1.161 420 R HN -0.006 nan 8.270 nan 0.000 0.529 421 Y N -0.426 120.055 120.300 0.302 0.000 2.425 421 Y HA 0.351 4.901 4.550 0.000 0.000 0.344 421 Y C -0.671 175.716 175.900 0.811 0.000 0.969 421 Y CA -1.175 57.209 58.100 0.473 0.000 1.052 421 Y CB 1.409 40.121 38.460 0.418 0.000 1.215 421 Y HN -0.105 nan 8.280 nan 0.000 0.451 422 W N 4.046 125.634 121.300 0.480 0.000 2.627 422 W HA 0.630 5.290 4.660 0.001 0.000 0.339 422 W C -1.321 175.382 176.519 0.306 0.000 1.058 422 W CA -1.318 56.283 57.345 0.426 0.000 1.223 422 W CB 1.573 31.302 29.460 0.448 0.000 1.389 422 W HN 0.244 nan 8.180 nan 0.000 0.541 423 L N 4.104 125.541 121.223 0.357 0.000 2.316 423 L HA 0.567 4.907 4.340 0.001 0.000 0.280 423 L C -1.595 175.521 176.870 0.410 0.000 1.006 423 L CA -0.531 54.290 54.840 -0.032 0.000 0.836 423 L CB 0.156 41.743 42.059 -0.787 0.000 1.221 423 L HN 0.073 nan 8.230 nan 0.000 0.418 424 F N 4.585 124.605 119.950 0.117 0.000 2.371 424 F HA 0.507 5.035 4.527 0.000 0.000 0.363 424 F C 0.453 176.345 175.800 0.154 0.000 1.122 424 F CA -0.751 57.403 58.000 0.256 0.000 1.129 424 F CB 0.803 39.904 39.000 0.168 0.000 1.173 424 F HN 0.411 nan 8.300 nan 0.000 0.489 425 K N 1.511 122.128 120.400 0.361 0.000 2.207 425 K HA 0.824 5.144 4.320 0.001 0.000 0.255 425 K C -0.142 176.600 176.600 0.236 0.000 0.941 425 K CA -0.738 55.674 56.287 0.208 0.000 0.825 425 K CB 2.282 34.844 32.500 0.104 0.000 1.119 425 K HN 0.852 nan 8.250 nan 0.000 0.430 426 G N 2.873 111.758 108.800 0.141 0.000 2.361 426 G HA2 0.175 4.136 3.960 0.001 0.000 0.299 426 G HA3 0.175 4.136 3.960 0.001 0.000 0.299 426 G C -3.294 171.634 174.900 0.047 0.000 1.544 426 G CA -0.943 44.227 45.100 0.116 0.000 0.860 426 G HN 0.283 nan 8.290 nan 0.000 0.610 427 P HA 0.359 nan 4.420 nan 0.000 0.282 427 P C 0.453 177.750 177.300 -0.004 0.000 1.286 427 P CA -0.665 62.430 63.100 -0.008 0.000 0.777 427 P CB 0.656 32.347 31.700 -0.016 0.000 1.184 428 I N 0.388 120.951 120.570 -0.013 0.000 2.720 428 I HA 0.029 4.200 4.170 0.001 0.000 0.287 428 I C -0.088 176.019 176.117 -0.018 0.000 1.090 428 I CA 0.170 61.462 61.300 -0.013 0.000 1.384 428 I CB 0.033 38.025 38.000 -0.012 0.000 1.420 428 I HN 0.422 nan 8.210 nan 0.000 0.575 429 D N 4.051 124.438 120.400 -0.022 0.000 2.699 429 D HA -0.167 4.474 4.640 0.001 0.000 0.239 429 D C 0.855 177.151 176.300 -0.008 0.000 1.136 429 D CA 1.135 55.122 54.000 -0.021 0.000 0.668 429 D CB -0.947 39.836 40.800 -0.027 0.000 1.060 429 D HN 0.723 nan 8.370 nan 0.000 0.429 430 S N -2.073 113.626 115.700 -0.001 0.000 2.524 430 S HA 0.433 4.903 4.470 0.001 0.000 0.222 430 S C 1.662 176.304 174.600 0.071 0.000 1.040 430 S CA 0.979 59.202 58.200 0.038 0.000 0.915 430 S CB 1.710 64.954 63.200 0.073 0.000 0.831 430 S HN 0.824 nan 8.310 nan 0.000 0.492 431 G N 2.493 111.280 108.800 -0.022 0.000 2.284 431 G HA2 -0.272 3.689 3.960 0.001 0.000 0.201 431 G HA3 -0.272 3.689 3.960 0.001 0.000 0.201 431 G C 0.897 175.548 174.900 -0.414 0.000 0.998 431 G CA 0.222 45.299 45.100 -0.038 0.000 0.651 431 G HN 0.627 nan 8.290 nan 0.000 0.489 432 K N 0.117 119.978 120.400 -0.898 0.000 2.057 432 K HA 0.007 4.327 4.320 0.001 0.000 0.207 432 K C 2.117 178.539 176.600 -0.296 0.000 1.049 432 K CA 1.932 57.526 56.287 -1.155 0.000 0.931 432 K CB -0.726 31.219 32.500 -0.925 0.000 0.714 432 K HN 0.210 nan 8.250 nan 0.000 0.440 433 T N 1.343 115.789 114.554 -0.180 0.000 2.684 433 T HA -0.131 4.220 4.350 0.001 0.000 0.267 433 T C 1.907 176.579 174.700 -0.046 0.000 1.036 433 T CA 2.087 64.144 62.100 -0.071 0.000 1.148 433 T CB -0.536 68.300 68.868 -0.054 0.000 0.863 433 T HN 0.429 nan 8.240 nan 0.000 0.436 434 T N 2.464 116.987 114.554 -0.051 0.000 2.674 434 T HA -0.040 4.311 4.350 0.001 0.000 0.265 434 T C 1.911 176.630 174.700 0.032 0.000 1.039 434 T CA 0.949 63.043 62.100 -0.010 0.000 1.150 434 T CB -0.585 68.290 68.868 0.012 0.000 0.864 434 T HN 0.118 nan 8.240 nan 0.000 0.427 435 L N 1.506 122.755 121.223 0.045 0.000 2.083 435 L HA 0.092 4.432 4.340 0.001 0.000 0.209 435 L C 2.556 179.512 176.870 0.143 0.000 1.083 435 L CA 1.765 56.673 54.840 0.115 0.000 0.752 435 L CB -0.949 41.192 42.059 0.138 0.000 0.899 435 L HN 0.253 nan 8.230 nan 0.000 0.433 436 A N -1.020 121.894 122.820 0.155 0.000 2.067 436 A HA 0.067 4.388 4.320 0.001 0.000 0.219 436 A C 2.350 179.914 177.584 -0.033 0.000 1.158 436 A CA 1.368 53.421 52.037 0.025 0.000 0.661 436 A CB -0.797 18.164 19.000 -0.065 0.000 0.801 436 A HN 0.553 nan 8.150 nan 0.000 0.452 437 A N -0.276 122.544 122.820 -0.001 0.000 1.878 437 A HA 0.368 4.688 4.320 0.001 0.000 0.213 437 A C 2.452 180.047 177.584 0.018 0.000 1.192 437 A CA 1.432 53.468 52.037 -0.002 0.000 0.619 437 A CB -0.904 18.095 19.000 -0.001 0.000 0.837 437 A HN 0.890 nan 8.150 nan 0.000 0.446 438 A N -0.084 122.759 122.820 0.038 0.000 1.902 438 A HA -0.022 4.298 4.320 0.001 0.000 0.217 438 A C 2.148 179.766 177.584 0.057 0.000 1.181 438 A CA 1.420 53.495 52.037 0.064 0.000 0.623 438 A CB -0.630 18.425 19.000 0.091 0.000 0.818 438 A HN 0.447 nan 8.150 nan 0.000 0.443 439 L N -0.811 120.423 121.223 0.020 0.000 2.083 439 L HA -0.172 4.168 4.340 0.001 0.000 0.209 439 L C 2.616 179.517 176.870 0.051 0.000 1.083 439 L CA 1.103 55.934 54.840 -0.014 0.000 0.752 439 L CB -0.414 41.476 42.059 -0.281 0.000 0.899 439 L HN 0.460 nan 8.230 nan 0.000 0.433 440 L N -0.126 121.106 121.223 0.015 0.000 1.994 440 L HA -0.272 4.068 4.340 0.001 0.000 0.208 440 L C 2.610 179.506 176.870 0.042 0.000 1.071 440 L CA 1.719 56.577 54.840 0.029 0.000 0.745 440 L CB -0.208 41.847 42.059 -0.005 0.000 0.892 440 L HN 0.351 nan 8.230 nan 0.000 0.431 441 E N -0.343 119.880 120.200 0.039 0.000 2.204 441 E HA -0.260 4.090 4.350 0.001 0.000 0.194 441 E C 2.142 178.776 176.600 0.056 0.000 0.989 441 E CA 0.718 57.141 56.400 0.039 0.000 0.824 441 E CB 0.051 29.776 29.700 0.043 0.000 0.756 441 E HN 0.402 nan 8.360 nan 0.000 0.477 442 L N -0.128 121.147 121.223 0.087 0.000 2.156 442 L HA -0.091 4.249 4.340 0.001 0.000 0.208 442 L C 1.754 178.711 176.870 0.144 0.000 1.095 442 L CA 1.398 56.320 54.840 0.137 0.000 0.770 442 L CB 0.028 42.194 42.059 0.179 0.000 0.914 442 L HN 0.266 nan 8.230 nan 0.000 0.439 443 C N -0.279 119.059 119.300 0.063 0.000 2.935 443 C HA 0.675 5.135 4.460 0.001 0.000 0.308 443 C C 1.123 175.998 174.990 -0.191 0.000 1.263 443 C CA -0.189 58.752 59.018 -0.129 0.000 1.738 443 C CB -1.143 26.603 27.740 0.009 0.000 2.237 443 C HN 0.732 nan 8.230 nan 0.000 0.600 444 G N 0.204 108.979 108.800 -0.043 0.000 2.999 444 G HA2 0.453 4.414 3.960 0.001 0.000 0.686 444 G HA3 0.453 4.414 3.960 0.001 0.000 0.686 444 G C -0.294 174.621 174.900 0.025 0.000 1.057 444 G CA -0.249 44.832 45.100 -0.032 0.000 0.784 444 G HN 1.488 nan 8.290 nan 0.000 0.575 445 G N 1.543 110.348 108.800 0.010 0.000 2.339 445 G HA2 0.611 4.572 3.960 0.001 0.000 0.302 445 G HA3 0.611 4.572 3.960 0.001 0.000 0.302 445 G C -1.228 173.647 174.900 -0.042 0.000 1.425 445 G CA -0.452 44.647 45.100 -0.001 0.000 0.899 445 G HN 0.789 nan 8.290 nan 0.000 0.619 446 K N -0.109 120.243 120.400 -0.081 0.000 2.203 446 K HA 0.827 5.147 4.320 0.001 0.000 0.251 446 K C 0.310 176.836 176.600 -0.124 0.000 0.944 446 K CA -0.329 55.904 56.287 -0.090 0.000 0.829 446 K CB 2.104 34.550 32.500 -0.091 0.000 1.125 446 K HN 1.017 nan 8.250 nan 0.000 0.430 447 A N 2.987 125.750 122.820 -0.096 0.000 2.286 447 A HA 0.752 5.072 4.320 0.001 0.000 0.286 447 A C -0.327 177.198 177.584 -0.098 0.000 1.097 447 A CA -0.498 51.477 52.037 -0.103 0.000 0.821 447 A CB 0.361 19.330 19.000 -0.052 0.000 1.076 447 A HN 0.615 nan 8.150 nan 0.000 0.490 448 L N 0.678 121.842 121.223 -0.098 0.000 2.341 448 L HA 0.546 4.886 4.340 0.001 0.000 0.254 448 L C -0.268 176.657 176.870 0.091 0.000 1.040 448 L CA -0.943 53.885 54.840 -0.021 0.000 0.837 448 L CB 1.932 43.961 42.059 -0.049 0.000 1.425 448 L HN 0.771 nan 8.230 nan 0.000 0.414 449 N N 0.217 118.985 118.700 0.112 0.000 2.491 449 N HA 0.299 5.040 4.740 0.001 0.000 0.274 449 N C -0.539 175.042 175.510 0.120 0.000 1.023 449 N CA -0.201 52.920 53.050 0.118 0.000 0.902 449 N CB 2.443 40.972 38.487 0.071 0.000 1.267 449 N HN 0.399 nan 8.380 nan 0.000 0.503 450 V N 2.412 122.402 119.914 0.127 0.000 3.596 450 V HA 0.145 4.265 4.120 0.001 0.000 0.289 450 V C 1.000 177.091 176.094 -0.006 0.000 1.336 450 V CA -0.025 62.304 62.300 0.050 0.000 1.137 450 V CB -0.542 31.274 31.823 -0.012 0.000 0.966 450 V HN 0.615 nan 8.190 nan 0.000 0.428 451 N N 1.588 120.292 118.700 0.007 0.000 2.509 451 N HA 0.260 5.000 4.740 0.001 0.000 0.239 451 N C -0.133 175.372 175.510 -0.008 0.000 1.215 451 N CA 0.275 53.315 53.050 -0.017 0.000 0.882 451 N CB 0.370 38.850 38.487 -0.011 0.000 1.189 451 N HN 0.451 nan 8.380 nan 0.000 0.490 452 L N 0.291 121.511 121.223 -0.005 0.000 2.304 452 L HA 0.543 4.883 4.340 0.001 0.000 0.268 452 L C -2.164 174.698 176.870 -0.015 0.000 1.010 452 L CA -2.172 52.669 54.840 0.001 0.000 0.813 452 L CB 1.171 43.243 42.059 0.023 0.000 1.315 452 L HN -0.214 nan 8.230 nan 0.000 0.445 453 P HA 0.034 nan 4.420 nan 0.000 0.271 453 P C 0.528 177.813 177.300 -0.025 0.000 1.216 453 P CA -0.328 62.760 63.100 -0.020 0.000 0.771 453 P CB 0.667 32.357 31.700 -0.017 0.000 0.864 454 L N 2.782 123.984 121.223 -0.034 0.000 2.283 454 L HA -0.249 4.091 4.340 0.001 0.000 0.217 454 L C 1.174 178.024 176.870 -0.035 0.000 1.104 454 L CA 2.014 56.829 54.840 -0.041 0.000 0.772 454 L CB -0.514 41.520 42.059 -0.041 0.000 0.899 454 L HN 0.379 nan 8.230 nan 0.000 0.439 455 D N -1.623 118.760 120.400 -0.027 0.000 2.355 455 D HA -0.011 4.629 4.640 0.001 0.000 0.206 455 D C 1.851 178.137 176.300 -0.024 0.000 1.010 455 D CA 0.345 54.329 54.000 -0.027 0.000 0.875 455 D CB 0.005 40.788 40.800 -0.029 0.000 0.966 455 D HN 0.440 nan 8.370 nan 0.000 0.512 456 R N 0.320 120.812 120.500 -0.013 0.000 2.297 456 R HA 0.083 4.423 4.340 0.001 0.000 0.197 456 R C 1.853 178.186 176.300 0.056 0.000 0.943 456 R CA -0.188 55.918 56.100 0.010 0.000 1.038 456 R CB 0.078 30.386 30.300 0.013 0.000 0.957 456 R HN 0.070 nan 8.270 nan 0.000 0.484 457 L N 2.130 123.363 121.223 0.018 0.000 1.943 457 L HA -0.221 4.119 4.340 0.001 0.000 0.215 457 L C 1.686 178.572 176.870 0.027 0.000 1.074 457 L CA 1.840 56.682 54.840 0.002 0.000 0.759 457 L CB -0.853 41.169 42.059 -0.060 0.000 0.888 457 L HN 0.144 nan 8.230 nan 0.000 0.433 458 N N -0.972 117.737 118.700 0.014 0.000 2.182 458 N HA -0.299 4.441 4.740 0.001 0.000 0.192 458 N C 1.865 177.449 175.510 0.124 0.000 1.007 458 N CA 1.842 54.919 53.050 0.045 0.000 0.873 458 N CB -0.539 37.974 38.487 0.043 0.000 0.998 458 N HN 0.351 nan 8.380 nan 0.000 0.436 459 F N 1.988 121.920 119.950 -0.030 0.000 2.084 459 F HA -0.142 4.386 4.527 0.000 0.000 0.296 459 F C 2.565 178.371 175.800 0.011 0.000 1.111 459 F CA 1.489 59.476 58.000 -0.021 0.000 1.224 459 F CB -0.541 38.437 39.000 -0.036 0.000 0.991 459 F HN -0.036 nan 8.300 nan 0.000 0.471 460 E N 0.478 120.721 120.200 0.071 0.000 2.051 460 E HA -0.206 4.144 4.350 0.001 0.000 0.192 460 E C 2.208 178.814 176.600 0.009 0.000 0.991 460 E CA 1.893 58.285 56.400 -0.014 0.000 0.799 460 E CB -0.593 29.146 29.700 0.065 0.000 0.748 460 E HN 0.514 nan 8.360 nan 0.000 0.449 461 L N -0.268 120.990 121.223 0.058 0.000 2.187 461 L HA -0.123 4.218 4.340 0.001 0.000 0.213 461 L C 2.385 179.372 176.870 0.195 0.000 1.100 461 L CA 1.058 55.981 54.840 0.139 0.000 0.765 461 L CB -0.569 41.480 42.059 -0.015 0.000 0.904 461 L HN 0.321 nan 8.230 nan 0.000 0.437 462 G N -0.710 108.134 108.800 0.073 0.000 2.484 462 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 462 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 462 G C 1.556 176.449 174.900 -0.011 0.000 1.130 462 G CA 0.514 45.642 45.100 0.046 0.000 0.784 462 G HN 0.213 nan 8.290 nan 0.000 0.543 463 V N 1.496 121.371 119.914 -0.066 0.000 2.469 463 V HA -0.163 3.957 4.120 0.001 0.000 0.251 463 V C 3.099 179.155 176.094 -0.064 0.000 1.064 463 V CA 1.712 63.956 62.300 -0.094 0.000 1.066 463 V CB -0.711 31.045 31.823 -0.111 0.000 0.667 463 V HN 0.431 nan 8.190 nan 0.000 0.461 464 A N -0.700 122.101 122.820 -0.030 0.000 2.255 464 A HA 0.121 4.441 4.320 0.001 0.000 0.206 464 A C 1.005 178.529 177.584 -0.100 0.000 1.193 464 A CA 0.197 52.159 52.037 -0.125 0.000 0.794 464 A CB -0.693 18.147 19.000 -0.267 0.000 0.794 464 A HN 0.517 nan 8.150 nan 0.000 0.481 465 I N 0.540 121.092 120.570 -0.031 0.000 2.683 465 I HA -0.026 4.145 4.170 0.001 0.000 0.286 465 I C 0.406 176.501 176.117 -0.038 0.000 1.175 465 I CA 0.485 61.775 61.300 -0.017 0.000 1.429 465 I CB 0.271 38.273 38.000 0.003 0.000 1.371 465 I HN 0.365 nan 8.210 nan 0.000 0.569 466 D N 2.493 122.872 120.400 -0.035 0.000 2.978 466 D HA -0.184 4.457 4.640 0.001 0.000 0.205 466 D C 0.059 176.339 176.300 -0.033 0.000 1.093 466 D CA 1.082 55.064 54.000 -0.030 0.000 1.006 466 D CB -0.460 40.329 40.800 -0.018 0.000 1.116 466 D HN 0.446 nan 8.370 nan 0.000 0.419 467 Q N -0.943 118.818 119.800 -0.065 0.000 2.394 467 Q HA 0.257 4.597 4.340 0.001 0.000 0.248 467 Q C 1.028 177.003 176.000 -0.040 0.000 0.992 467 Q CA -0.092 55.677 55.803 -0.056 0.000 0.888 467 Q CB 0.349 29.018 28.738 -0.114 0.000 1.257 467 Q HN 0.262 nan 8.270 nan 0.000 0.462 468 F N 2.055 121.925 119.950 -0.134 0.000 2.149 468 F HA -0.036 4.491 4.527 0.001 0.000 0.294 468 F C 0.387 176.079 175.800 -0.181 0.000 1.095 468 F CA 0.618 58.534 58.000 -0.141 0.000 1.276 468 F CB 0.441 39.369 39.000 -0.120 0.000 1.023 468 F HN 0.498 nan 8.300 nan 0.000 0.480 469 L N -2.011 119.204 121.223 -0.013 0.000 2.491 469 L HA 0.757 5.098 4.340 0.001 0.000 0.254 469 L C -1.564 175.204 176.870 -0.169 0.000 1.048 469 L CA -1.349 53.389 54.840 -0.170 0.000 0.855 469 L CB 1.686 43.713 42.059 -0.054 0.000 1.466 469 L HN -0.341 nan 8.230 nan 0.000 0.409 470 V N 0.580 120.350 119.914 -0.239 0.000 2.876 470 V HA 0.772 4.892 4.120 0.001 0.000 0.312 470 V C -0.927 175.029 176.094 -0.230 0.000 1.085 470 V CA -0.609 61.520 62.300 -0.285 0.000 0.945 470 V CB 2.356 33.898 31.823 -0.469 0.000 1.017 470 V HN 0.651 nan 8.190 nan 0.000 0.428 471 V N 4.112 123.885 119.914 -0.235 0.000 2.376 471 V HA 0.427 4.547 4.120 0.001 0.000 0.287 471 V C -0.787 175.234 176.094 -0.120 0.000 1.015 471 V CA -0.435 61.787 62.300 -0.130 0.000 0.834 471 V CB 1.262 33.029 31.823 -0.093 0.000 1.001 471 V HN 0.687 nan 8.190 nan 0.000 0.428 472 F N 2.867 122.887 119.950 0.116 0.000 2.509 472 F HA 0.280 4.808 4.527 0.001 0.000 0.350 472 F C 1.169 177.000 175.800 0.052 0.000 1.220 472 F CA -0.221 57.840 58.000 0.101 0.000 1.151 472 F CB 0.053 39.139 39.000 0.142 0.000 1.379 472 F HN 0.493 nan 8.300 nan 0.000 0.610 473 E N 2.074 122.370 120.200 0.159 0.000 2.299 473 E HA -0.021 4.329 4.350 0.001 0.000 0.272 473 E C -0.110 176.550 176.600 0.101 0.000 1.043 473 E CA -0.142 56.315 56.400 0.095 0.000 0.895 473 E CB 0.251 29.981 29.700 0.050 0.000 1.011 473 E HN 0.463 nan 8.360 nan 0.000 0.432 474 D N 2.233 122.687 120.400 0.090 0.000 3.142 474 D HA -0.185 4.455 4.640 0.001 0.000 0.221 474 D C -1.212 175.134 176.300 0.076 0.000 1.193 474 D CA 0.195 54.249 54.000 0.090 0.000 0.900 474 D CB -0.386 40.461 40.800 0.078 0.000 0.886 474 D HN 0.066 nan 8.370 nan 0.000 0.399 475 V N 3.996 123.951 119.914 0.068 0.000 2.455 475 V HA 0.162 4.282 4.120 0.001 0.000 0.273 475 V C 1.101 177.121 176.094 -0.123 0.000 1.045 475 V CA 0.045 62.340 62.300 -0.009 0.000 0.976 475 V CB 1.247 33.065 31.823 -0.008 0.000 0.993 475 V HN 0.229 nan 8.190 nan 0.000 0.475 476 K N 3.384 123.632 120.400 -0.253 0.000 2.130 476 K HA 0.663 4.983 4.320 0.001 0.000 0.268 476 K C 0.516 176.627 176.600 -0.815 0.000 0.983 476 K CA -0.295 55.588 56.287 -0.673 0.000 0.893 476 K CB 2.030 34.331 32.500 -0.332 0.000 1.066 476 K HN 0.811 nan 8.250 nan 0.000 0.450 477 G N 0.644 108.519 108.800 -1.542 0.000 2.990 477 G HA2 0.291 4.251 3.960 0.001 0.000 0.208 477 G HA3 0.291 4.251 3.960 0.001 0.000 0.208 477 G C 0.131 174.860 174.900 -0.286 0.000 1.334 477 G CA -0.203 44.510 45.100 -0.647 0.000 1.024 477 G HN 0.525 nan 8.290 nan 0.000 0.574 478 T N -0.623 113.909 114.554 -0.037 0.000 3.274 478 T HA 0.363 4.713 4.350 0.001 0.000 0.186 478 T C 2.131 176.909 174.700 0.130 0.000 0.799 478 T CA 1.037 63.161 62.100 0.040 0.000 1.611 478 T CB -1.022 67.854 68.868 0.013 0.000 2.155 478 T HN 0.952 nan 8.240 nan 0.000 0.427 479 G N 1.575 110.433 108.800 0.097 0.000 3.809 479 G HA2 -0.308 3.652 3.960 0.001 0.000 0.276 479 G HA3 -0.308 3.652 3.960 0.001 0.000 0.276 479 G C 1.167 176.125 174.900 0.095 0.000 0.867 479 G CA 1.165 46.318 45.100 0.089 0.000 0.724 479 G HN 1.057 nan 8.290 nan 0.000 1.380 480 G N 1.070 109.923 108.800 0.088 0.000 2.390 480 G HA2 0.086 4.046 3.960 0.001 0.000 0.265 480 G HA3 0.086 4.046 3.960 0.001 0.000 0.265 480 G C 0.970 175.879 174.900 0.015 0.000 0.614 480 G CA 1.319 46.434 45.100 0.025 0.000 1.967 480 G HN 1.044 nan 8.290 nan 0.000 0.559 481 E N -1.016 119.205 120.200 0.034 0.000 2.447 481 E HA 0.043 4.393 4.350 0.001 0.000 0.195 481 E C 1.996 178.599 176.600 0.006 0.000 1.028 481 E CA 0.512 56.929 56.400 0.029 0.000 0.876 481 E CB 0.048 29.772 29.700 0.039 0.000 0.885 481 E HN 0.277 nan 8.360 nan 0.000 0.500 482 S N 1.037 116.736 115.700 -0.001 0.000 2.447 482 S HA 0.005 4.475 4.470 0.001 0.000 0.233 482 S C 1.350 175.939 174.600 -0.018 0.000 1.006 482 S CA 0.715 58.911 58.200 -0.007 0.000 0.957 482 S CB -0.045 63.152 63.200 -0.006 0.000 0.773 482 S HN 0.240 nan 8.310 nan 0.000 0.507 483 R N 1.545 122.025 120.500 -0.033 0.000 2.586 483 R HA 0.198 4.538 4.340 0.001 0.000 0.306 483 R C -0.811 175.456 176.300 -0.055 0.000 1.079 483 R CA -0.065 56.005 56.100 -0.049 0.000 1.083 483 R CB -0.090 30.169 30.300 -0.069 0.000 1.306 483 R HN 0.104 nan 8.270 nan 0.000 0.567 484 D N 1.064 121.443 120.400 -0.034 0.000 2.705 484 D HA -0.191 4.449 4.640 0.001 0.000 0.240 484 D C -0.826 175.454 176.300 -0.034 0.000 1.137 484 D CA 1.016 55.001 54.000 -0.025 0.000 0.677 484 D CB -0.793 39.993 40.800 -0.023 0.000 1.049 484 D HN 0.323 nan 8.370 nan 0.000 0.427 485 L N 0.145 121.348 121.223 -0.034 0.000 2.372 485 L HA 0.367 4.707 4.340 0.001 0.000 0.274 485 L C -2.233 174.707 176.870 0.117 0.000 0.988 485 L CA -1.777 53.043 54.840 -0.033 0.000 0.833 485 L CB 2.109 43.997 42.059 -0.286 0.000 1.236 485 L HN -0.323 nan 8.230 nan 0.000 0.410 486 P HA 0.042 nan 4.420 nan 0.000 0.264 486 P C -0.603 176.814 177.300 0.195 0.000 1.193 486 P CA 0.148 63.337 63.100 0.148 0.000 0.763 486 P CB 0.644 32.411 31.700 0.111 0.000 0.810 487 S N 1.750 117.516 115.700 0.111 0.000 2.528 487 S HA 0.569 5.039 4.470 0.001 0.000 0.277 487 S C 0.604 175.196 174.600 -0.015 0.000 1.297 487 S CA -0.047 58.187 58.200 0.057 0.000 1.052 487 S CB 0.575 63.800 63.200 0.042 0.000 0.917 487 S HN 0.630 nan 8.310 nan 0.000 0.492 488 G N 1.073 109.814 108.800 -0.099 0.000 2.733 488 G HA2 0.461 4.421 3.960 0.001 0.000 0.288 488 G HA3 0.461 4.421 3.960 0.001 0.000 0.288 488 G C -0.429 174.398 174.900 -0.122 0.000 1.373 488 G CA -0.476 44.561 45.100 -0.105 0.000 0.895 488 G HN 0.480 nan 8.290 nan 0.000 0.479 489 Q N -0.070 119.672 119.800 -0.096 0.000 2.247 489 Q HA 0.146 4.487 4.340 0.001 0.000 0.211 489 Q C 2.090 178.025 176.000 -0.108 0.000 0.861 489 Q CA 0.467 56.215 55.803 -0.092 0.000 0.949 489 Q CB 1.127 29.827 28.738 -0.065 0.000 1.115 489 Q HN 0.698 nan 8.270 nan 0.000 0.507 490 G N 1.661 110.388 108.800 -0.123 0.000 2.446 490 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 490 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 490 G C 1.423 176.236 174.900 -0.145 0.000 1.168 490 G CA 0.329 45.357 45.100 -0.121 0.000 0.771 490 G HN 0.247 nan 8.290 nan 0.000 0.551 491 I N 1.274 121.747 120.570 -0.161 0.000 2.208 491 I HA -0.151 4.019 4.170 0.001 0.000 0.245 491 I C 2.379 178.430 176.117 -0.110 0.000 1.097 491 I CA 1.295 62.518 61.300 -0.128 0.000 1.363 491 I CB -1.157 36.767 38.000 -0.127 0.000 1.051 491 I HN 0.167 nan 8.210 nan 0.000 0.413 492 N N 1.106 119.741 118.700 -0.108 0.000 2.166 492 N HA -0.151 4.589 4.740 0.001 0.000 0.186 492 N C 1.528 176.974 175.510 -0.107 0.000 1.019 492 N CA 1.086 54.082 53.050 -0.090 0.000 0.856 492 N CB 0.026 38.467 38.487 -0.077 0.000 0.993 492 N HN 0.290 nan 8.380 nan 0.000 0.426 493 N N 0.223 118.846 118.700 -0.128 0.000 2.171 493 N HA -0.057 4.683 4.740 0.001 0.000 0.184 493 N C 1.641 177.026 175.510 -0.208 0.000 1.021 493 N CA 0.537 53.495 53.050 -0.153 0.000 0.854 493 N CB -0.307 38.089 38.487 -0.152 0.000 0.994 493 N HN 0.287 nan 8.380 nan 0.000 0.426 494 L N 1.105 122.186 121.223 -0.238 0.000 2.042 494 L HA -0.173 4.167 4.340 0.001 0.000 0.210 494 L C 1.933 178.662 176.870 -0.235 0.000 1.076 494 L CA 1.196 55.850 54.840 -0.310 0.000 0.749 494 L CB -0.355 41.524 42.059 -0.300 0.000 0.893 494 L HN 0.095 nan 8.230 nan 0.000 0.432 495 D N -0.072 120.232 120.400 -0.160 0.000 2.309 495 D HA -0.134 4.506 4.640 0.001 0.000 0.212 495 D C 1.289 177.520 176.300 -0.114 0.000 0.968 495 D CA 0.738 54.665 54.000 -0.123 0.000 0.882 495 D CB 0.053 40.805 40.800 -0.081 0.000 0.918 495 D HN 0.359 nan 8.370 nan 0.000 0.503 496 N N -0.283 118.340 118.700 -0.127 0.000 2.280 496 N HA 0.061 4.801 4.740 0.001 0.000 0.192 496 N C 0.573 176.019 175.510 -0.107 0.000 1.109 496 N CA 0.043 53.032 53.050 -0.102 0.000 0.855 496 N CB 0.816 39.244 38.487 -0.098 0.000 0.974 496 N HN 0.259 nan 8.380 nan 0.000 0.482 497 L N 1.383 122.511 121.223 -0.157 0.000 3.154 497 L HA 0.307 4.648 4.340 0.001 0.000 0.266 497 L C 1.726 178.553 176.870 -0.072 0.000 1.300 497 L CA -0.248 54.514 54.840 -0.130 0.000 1.028 497 L CB 0.302 42.124 42.059 -0.397 0.000 1.412 497 L HN 0.019 nan 8.230 nan 0.000 0.564 498 R N -1.256 119.199 120.500 -0.076 0.000 2.083 498 R HA -0.199 4.141 4.340 0.001 0.000 0.237 498 R C 0.893 177.161 176.300 -0.054 0.000 1.137 498 R CA 1.928 57.972 56.100 -0.093 0.000 0.951 498 R CB -0.541 29.712 30.300 -0.080 0.000 0.851 498 R HN 0.180 nan 8.270 nan 0.000 0.434 499 D N 0.354 120.738 120.400 -0.027 0.000 2.133 499 D HA -0.169 4.471 4.640 0.001 0.000 0.195 499 D C 1.742 177.963 176.300 -0.131 0.000 0.997 499 D CA 1.511 55.456 54.000 -0.092 0.000 0.840 499 D CB -0.290 40.416 40.800 -0.157 0.000 0.947 499 D HN 0.299 nan 8.370 nan 0.000 0.452 500 Y N 0.464 120.652 120.300 -0.186 0.000 2.109 500 Y HA -0.069 4.481 4.550 0.001 0.000 0.285 500 Y C 2.363 178.257 175.900 -0.010 0.000 1.131 500 Y CA 0.705 58.655 58.100 -0.250 0.000 1.121 500 Y CB -0.689 37.319 38.460 -0.753 0.000 0.987 500 Y HN -0.048 nan 8.280 nan 0.000 0.495 501 L N -0.013 121.221 121.223 0.019 0.000 1.971 501 L HA -0.270 4.070 4.340 0.001 0.000 0.215 501 L C 2.002 178.923 176.870 0.086 0.000 1.072 501 L CA 2.123 56.882 54.840 -0.134 0.000 0.758 501 L CB -0.842 40.949 42.059 -0.446 0.000 0.889 501 L HN 0.349 nan 8.230 nan 0.000 0.433 502 D N -0.392 120.025 120.400 0.028 0.000 2.347 502 D HA 0.019 4.659 4.640 0.001 0.000 0.213 502 D C 1.219 177.570 176.300 0.084 0.000 0.985 502 D CA 0.571 54.613 54.000 0.070 0.000 0.879 502 D CB -0.497 40.309 40.800 0.009 0.000 0.919 502 D HN 0.253 nan 8.370 nan 0.000 0.526 503 G N 0.259 109.106 108.800 0.079 0.000 2.144 503 G HA2 -0.290 3.670 3.960 0.001 0.000 0.251 503 G HA3 -0.290 3.670 3.960 0.001 0.000 0.251 503 G C 0.742 175.656 174.900 0.022 0.000 0.780 503 G CA 0.631 45.765 45.100 0.057 0.000 1.183 503 G HN 0.280 nan 8.290 nan 0.000 0.345 504 S N -0.803 114.895 115.700 -0.004 0.000 2.483 504 S HA 0.313 4.783 4.470 0.001 0.000 0.221 504 S C 1.048 175.636 174.600 -0.020 0.000 1.030 504 S CA 0.920 59.115 58.200 -0.009 0.000 0.925 504 S CB 0.618 63.811 63.200 -0.013 0.000 0.795 504 S HN 0.644 nan 8.310 nan 0.000 0.511 505 V N 1.299 121.193 119.914 -0.034 0.000 3.040 505 V HA 0.383 4.503 4.120 0.001 0.000 0.312 505 V C -0.405 175.655 176.094 -0.057 0.000 1.115 505 V CA -1.367 60.907 62.300 -0.042 0.000 0.998 505 V CB 2.044 33.838 31.823 -0.048 0.000 1.042 505 V HN 0.022 nan 8.190 nan 0.000 0.433 506 K N 0.461 120.830 120.400 -0.051 0.000 2.187 506 K HA 0.607 4.928 4.320 0.001 0.000 0.247 506 K C -0.934 175.606 176.600 -0.101 0.000 1.019 506 K CA -0.127 56.127 56.287 -0.055 0.000 0.893 506 K CB 0.947 33.426 32.500 -0.034 0.000 1.025 506 K HN 0.397 nan 8.250 nan 0.000 0.500 507 V N 0.932 120.783 119.914 -0.105 0.000 3.049 507 V HA 0.171 4.292 4.120 0.001 0.000 0.309 507 V C -0.956 175.102 176.094 -0.060 0.000 1.148 507 V CA -1.064 61.133 62.300 -0.173 0.000 0.990 507 V CB 2.301 33.851 31.823 -0.455 0.000 1.039 507 V HN 0.781 nan 8.190 nan 0.000 0.430 508 N N 2.417 121.097 118.700 -0.033 0.000 2.434 508 N HA 0.550 5.290 4.740 0.001 0.000 0.272 508 N C -1.402 174.163 175.510 0.092 0.000 1.040 508 N CA -0.646 52.423 53.050 0.030 0.000 0.956 508 N CB 1.492 39.996 38.487 0.028 0.000 1.108 508 N HN 0.232 nan 8.380 nan 0.000 0.481 509 L N 1.996 123.282 121.223 0.105 0.000 2.334 509 L HA 0.419 4.760 4.340 0.001 0.000 0.272 509 L C 0.262 177.192 176.870 0.099 0.000 1.020 509 L CA -0.464 54.460 54.840 0.140 0.000 0.812 509 L CB 1.461 43.613 42.059 0.156 0.000 1.264 509 L HN 0.532 nan 8.230 nan 0.000 0.439 510 E N 1.831 122.090 120.200 0.097 0.000 2.320 510 E HA 0.740 5.090 4.350 0.001 0.000 0.264 510 E C -1.153 175.486 176.600 0.064 0.000 0.923 510 E CA -0.987 55.463 56.400 0.085 0.000 0.796 510 E CB 3.091 32.849 29.700 0.097 0.000 1.262 510 E HN 0.354 nan 8.360 nan 0.000 0.428 511 K N 0.372 120.824 120.400 0.088 0.000 2.685 511 K HA 0.115 4.436 4.320 0.001 0.000 0.290 511 K C -1.062 175.629 176.600 0.152 0.000 1.018 511 K CA -0.645 55.692 56.287 0.083 0.000 0.860 511 K CB 0.943 33.452 32.500 0.014 0.000 1.498 511 K HN 0.294 nan 8.250 nan 0.000 0.390 512 K N 2.041 122.561 120.400 0.199 0.000 3.020 512 K HA -0.230 4.091 4.320 0.001 0.000 0.266 512 K C -0.425 176.330 176.600 0.258 0.000 1.067 512 K CA 1.697 58.104 56.287 0.201 0.000 0.780 512 K CB -1.974 30.600 32.500 0.124 0.000 1.220 512 K HN 0.885 nan 8.250 nan 0.000 0.483 513 H N -1.795 117.375 119.070 0.166 0.000 2.862 513 H HA -0.186 4.370 4.556 0.001 0.000 0.290 513 H C -0.554 174.817 175.328 0.072 0.000 1.211 513 H CA 1.582 57.688 56.048 0.097 0.000 1.140 513 H CB -1.118 28.667 29.762 0.039 0.000 1.341 513 H HN 0.392 nan 8.280 nan 0.000 0.392 514 L N 0.106 121.435 121.223 0.177 0.000 2.794 514 L HA 0.191 4.531 4.340 0.001 0.000 0.261 514 L C -0.084 176.842 176.870 0.094 0.000 0.989 514 L CA -0.898 54.020 54.840 0.130 0.000 0.900 514 L CB 1.536 43.664 42.059 0.114 0.000 1.473 514 L HN -0.016 nan 8.230 nan 0.000 0.414 515 N N 1.581 120.326 118.700 0.074 0.000 2.483 515 N HA 0.208 4.948 4.740 0.001 0.000 0.264 515 N C -0.375 175.168 175.510 0.055 0.000 1.197 515 N CA -0.068 53.020 53.050 0.062 0.000 0.927 515 N CB 0.701 39.219 38.487 0.052 0.000 1.065 515 N HN 0.349 nan 8.380 nan 0.000 0.461 516 K N 1.693 122.124 120.400 0.053 0.000 2.750 516 K HA 0.394 4.714 4.320 0.001 0.000 0.272 516 K C 0.240 176.863 176.600 0.037 0.000 0.975 516 K CA -0.529 55.783 56.287 0.042 0.000 1.410 516 K CB -0.186 32.338 32.500 0.040 0.000 3.286 516 K HN 0.352 nan 8.250 nan 0.000 1.039 517 R N 1.314 121.834 120.500 0.034 0.000 2.697 517 R HA 0.085 4.425 4.340 0.001 0.000 0.265 517 R C -0.320 176.001 176.300 0.036 0.000 1.009 517 R CA 0.781 56.898 56.100 0.030 0.000 1.099 517 R CB -0.049 30.266 30.300 0.024 0.000 0.965 517 R HN 0.396 nan 8.270 nan 0.000 0.428 518 T N 3.728 118.296 114.554 0.023 0.000 2.815 518 T HA 0.327 4.677 4.350 0.001 0.000 0.289 518 T C -0.400 174.305 174.700 0.009 0.000 1.000 518 T CA -0.812 61.298 62.100 0.016 0.000 0.958 518 T CB 1.432 70.303 68.868 0.005 0.000 0.944 518 T HN 0.622 nan 8.240 nan 0.000 0.442 519 Q N 2.029 121.837 119.800 0.014 0.000 2.814 519 Q HA 0.570 4.910 4.340 0.001 0.000 0.322 519 Q C -1.410 174.599 176.000 0.015 0.000 0.861 519 Q CA -1.206 54.602 55.803 0.008 0.000 0.773 519 Q CB 0.866 29.610 28.738 0.009 0.000 1.423 519 Q HN 0.294 nan 8.270 nan 0.000 0.495 520 I N 2.052 122.628 120.570 0.010 0.000 2.471 520 I HA 0.185 4.355 4.170 0.001 0.000 0.286 520 I C 0.122 176.291 176.117 0.088 0.000 1.079 520 I CA -0.111 61.206 61.300 0.029 0.000 1.398 520 I CB -0.282 37.717 38.000 -0.002 0.000 1.403 520 I HN 0.599 nan 8.210 nan 0.000 0.530 521 F N 9.396 129.339 119.950 -0.012 0.000 2.595 521 F HA 0.181 4.708 4.527 0.001 0.000 0.359 521 F C -1.865 173.982 175.800 0.080 0.000 1.147 521 F CA -1.346 56.700 58.000 0.077 0.000 1.341 521 F CB 0.134 39.243 39.000 0.183 0.000 1.104 521 F HN 0.334 nan 8.300 nan 0.000 0.603 522 P HA 0.196 nan 4.420 nan 0.000 0.274 522 P C -2.586 174.604 177.300 -0.183 0.000 1.237 522 P CA -0.974 61.910 63.100 -0.359 0.000 0.793 522 P CB 0.286 31.705 31.700 -0.468 0.000 0.977 523 P HA 0.385 nan 4.420 nan 0.000 0.277 523 P C -0.121 176.713 177.300 -0.776 0.000 1.271 523 P CA 0.165 62.971 63.100 -0.489 0.000 0.795 523 P CB 0.982 32.412 31.700 -0.449 0.000 1.101 524 G N -0.732 107.259 108.800 -1.347 0.000 2.392 524 G HA2 0.453 4.413 3.960 0.001 0.000 0.260 524 G HA3 0.453 4.413 3.960 0.001 0.000 0.260 524 G C -1.800 172.917 174.900 -0.305 0.000 1.226 524 G CA -0.631 44.073 45.100 -0.660 0.000 0.913 524 G HN 0.444 nan 8.290 nan 0.000 0.483 525 I N -0.257 120.346 120.570 0.056 0.000 2.828 525 I HA 0.621 4.792 4.170 0.001 0.000 0.302 525 I C -0.746 175.558 176.117 0.312 0.000 1.101 525 I CA -1.244 60.118 61.300 0.103 0.000 1.031 525 I CB 2.495 40.241 38.000 -0.425 0.000 1.231 525 I HN 0.254 nan 8.210 nan 0.000 0.427 526 V N 3.042 123.127 119.914 0.285 0.000 2.444 526 V HA 0.338 4.459 4.120 0.001 0.000 0.294 526 V C -0.162 175.980 176.094 0.080 0.000 1.022 526 V CA -0.370 62.102 62.300 0.287 0.000 0.850 526 V CB 1.887 33.895 31.823 0.309 0.000 0.992 526 V HN 0.745 nan 8.190 nan 0.000 0.426 527 T N 7.282 121.889 114.554 0.087 0.000 2.744 527 T HA 0.583 4.933 4.350 0.001 0.000 0.291 527 T C -0.309 174.455 174.700 0.107 0.000 0.957 527 T CA 0.017 62.167 62.100 0.084 0.000 1.002 527 T CB 0.605 69.501 68.868 0.046 0.000 0.919 527 T HN 0.597 nan 8.240 nan 0.000 0.468 528 M N 2.914 122.587 119.600 0.123 0.000 2.658 528 M HA 0.467 4.948 4.480 0.001 0.000 0.295 528 M C -0.358 176.040 176.300 0.162 0.000 1.248 528 M CA -0.805 54.585 55.300 0.149 0.000 0.843 528 M CB 1.984 34.657 32.600 0.121 0.000 1.749 528 M HN 0.317 nan 8.290 nan 0.000 0.464 529 N N 1.684 120.525 118.700 0.236 0.000 2.453 529 N HA 0.167 4.907 4.740 0.001 0.000 0.270 529 N C -1.053 174.397 175.510 -0.101 0.000 1.195 529 N CA 0.431 53.529 53.050 0.080 0.000 0.902 529 N CB 0.169 38.706 38.487 0.083 0.000 1.186 529 N HN 0.794 nan 8.380 nan 0.000 0.510 530 E N -0.649 119.547 120.200 -0.007 0.000 3.057 530 E HA -0.234 4.116 4.350 0.001 0.000 0.296 530 E C -0.954 175.574 176.600 -0.121 0.000 0.943 530 E CA 0.403 56.763 56.400 -0.068 0.000 0.965 530 E CB -1.668 27.968 29.700 -0.107 0.000 1.485 530 E HN 0.407 nan 8.360 nan 0.000 0.417 531 Y N 1.101 121.409 120.300 0.013 0.000 2.301 531 Y HA 0.199 4.749 4.550 0.000 0.000 0.328 531 Y C 1.415 177.323 175.900 0.013 0.000 1.242 531 Y CA 0.051 58.158 58.100 0.012 0.000 1.323 531 Y CB 0.796 39.264 38.460 0.012 0.000 1.266 531 Y HN 0.017 nan 8.280 nan 0.000 0.527 532 S N 0.814 116.615 115.700 0.169 0.000 2.572 532 S HA 0.414 4.885 4.470 0.001 0.000 0.279 532 S C -0.583 174.083 174.600 0.110 0.000 1.341 532 S CA -0.859 57.402 58.200 0.103 0.000 1.043 532 S CB 0.603 63.848 63.200 0.075 0.000 0.887 532 S HN 0.399 nan 8.310 nan 0.000 0.516 533 V N 3.810 123.777 119.914 0.088 0.000 2.495 533 V HA 0.445 4.565 4.120 0.001 0.000 0.298 533 V C -2.239 173.898 176.094 0.071 0.000 1.031 533 V CA -1.848 60.508 62.300 0.092 0.000 0.871 533 V CB 1.234 33.130 31.823 0.123 0.000 0.988 533 V HN 0.827 nan 8.190 nan 0.000 0.432 534 P HA 0.172 nan 4.420 nan 0.000 0.271 534 P C 0.571 177.896 177.300 0.041 0.000 1.216 534 P CA -0.510 62.611 63.100 0.035 0.000 0.771 534 P CB 0.576 32.285 31.700 0.015 0.000 0.864 535 K N 1.273 121.692 120.400 0.031 0.000 2.218 535 K HA -0.209 4.112 4.320 0.001 0.000 0.205 535 K C 1.287 177.897 176.600 0.018 0.000 1.046 535 K CA 2.360 58.666 56.287 0.031 0.000 0.933 535 K CB -1.211 31.302 32.500 0.020 0.000 0.728 535 K HN 0.468 nan 8.250 nan 0.000 0.454 536 T N -1.630 112.926 114.554 0.002 0.000 2.985 536 T HA -0.019 4.331 4.350 0.001 0.000 0.266 536 T C 1.654 176.329 174.700 -0.042 0.000 1.076 536 T CA 0.700 62.788 62.100 -0.020 0.000 1.135 536 T CB -0.158 68.694 68.868 -0.028 0.000 0.890 536 T HN 0.207 nan 8.240 nan 0.000 0.480 537 L N 0.843 122.054 121.223 -0.020 0.000 2.102 537 L HA 0.267 4.607 4.340 0.001 0.000 0.202 537 L C 2.666 179.533 176.870 -0.004 0.000 1.076 537 L CA 1.610 56.426 54.840 -0.041 0.000 0.761 537 L CB -1.163 40.920 42.059 0.039 0.000 0.921 537 L HN 0.169 nan 8.230 nan 0.000 0.444 538 Q N 0.622 120.505 119.800 0.137 0.000 2.096 538 Q HA -0.215 4.125 4.340 0.001 0.000 0.208 538 Q C 2.082 178.179 176.000 0.161 0.000 0.993 538 Q CA 2.464 58.423 55.803 0.261 0.000 0.862 538 Q CB -0.772 28.064 28.738 0.163 0.000 0.915 538 Q HN 0.589 nan 8.270 nan 0.000 0.416 539 A N -0.047 122.797 122.820 0.040 0.000 2.234 539 A HA -0.171 4.149 4.320 0.001 0.000 0.216 539 A C 1.591 179.140 177.584 -0.058 0.000 1.167 539 A CA 1.291 53.332 52.037 0.006 0.000 0.698 539 A CB -0.386 18.609 19.000 -0.008 0.000 0.779 539 A HN 0.257 nan 8.150 nan 0.000 0.475 540 R N -1.312 119.057 120.500 -0.218 0.000 2.280 540 R HA 0.169 4.509 4.340 0.001 0.000 0.195 540 R C -0.658 175.430 176.300 -0.353 0.000 0.935 540 R CA 0.079 55.964 56.100 -0.358 0.000 1.033 540 R CB -0.415 29.530 30.300 -0.592 0.000 0.964 540 R HN 0.542 nan 8.270 nan 0.000 0.489 541 F N -0.091 119.937 119.950 0.129 0.000 2.391 541 F HA 0.172 4.699 4.527 0.001 0.000 0.359 541 F C 1.560 177.447 175.800 0.145 0.000 1.122 541 F CA -0.542 57.575 58.000 0.196 0.000 1.120 541 F CB 1.689 40.799 39.000 0.183 0.000 1.142 541 F HN -0.329 nan 8.300 nan 0.000 0.483 542 V N 3.312 123.424 119.914 0.329 0.000 3.217 542 V HA 0.006 4.126 4.120 0.001 0.000 0.264 542 V C 0.354 176.493 176.094 0.074 0.000 1.135 542 V CA 1.343 63.758 62.300 0.193 0.000 1.142 542 V CB -0.588 31.363 31.823 0.215 0.000 0.754 542 V HN 0.741 nan 8.190 nan 0.000 0.484 543 K N 0.231 120.651 120.400 0.034 0.000 2.542 543 K HA 0.461 4.781 4.320 0.001 0.000 0.259 543 K C -1.046 175.476 176.600 -0.130 0.000 0.932 543 K CA -0.585 55.540 56.287 -0.270 0.000 0.820 543 K CB 1.808 33.711 32.500 -0.995 0.000 1.345 543 K HN 0.183 nan 8.250 nan 0.000 0.432 544 Q N 4.287 123.999 119.800 -0.147 0.000 2.372 544 Q HA 0.540 4.880 4.340 0.001 0.000 0.273 544 Q C -1.469 174.450 176.000 -0.135 0.000 1.078 544 Q CA -0.824 54.944 55.803 -0.058 0.000 0.806 544 Q CB 1.545 30.262 28.738 -0.035 0.000 1.332 544 Q HN 0.655 nan 8.270 nan 0.000 0.435 545 I N 3.142 123.664 120.570 -0.080 0.000 2.447 545 I HA 0.314 4.484 4.170 0.001 0.000 0.287 545 I C -1.067 174.853 176.117 -0.329 0.000 1.023 545 I CA -0.879 60.223 61.300 -0.331 0.000 1.083 545 I CB 1.879 39.538 38.000 -0.568 0.000 1.245 545 I HN 0.504 nan 8.210 nan 0.000 0.434 546 D N 6.818 126.989 120.400 -0.381 0.000 2.274 546 D HA 0.363 5.003 4.640 0.001 0.000 0.239 546 D C -0.766 175.292 176.300 -0.403 0.000 1.104 546 D CA 0.069 53.929 54.000 -0.233 0.000 0.840 546 D CB 1.382 42.096 40.800 -0.143 0.000 1.100 546 D HN 0.099 nan 8.370 nan 0.000 0.477 547 F N 1.723 121.609 119.950 -0.106 0.000 2.420 547 F HA 0.436 4.964 4.527 0.001 0.000 0.342 547 F C 0.919 176.668 175.800 -0.085 0.000 1.113 547 F CA -0.725 57.210 58.000 -0.109 0.000 1.059 547 F CB 1.320 40.262 39.000 -0.097 0.000 1.128 547 F HN -0.112 nan 8.300 nan 0.000 0.475 548 R N 2.787 123.313 120.500 0.044 0.000 2.561 548 R HA 0.454 4.794 4.340 0.001 0.000 0.297 548 R C -2.819 173.464 176.300 -0.028 0.000 0.969 548 R CA -2.035 54.062 56.100 -0.004 0.000 0.879 548 R CB 1.663 31.935 30.300 -0.047 0.000 1.178 548 R HN 0.292 nan 8.270 nan 0.000 0.445 549 P HA 0.000 nan 4.420 nan 0.000 0.264 549 P C -1.034 176.181 177.300 -0.142 0.000 1.193 549 P CA 0.108 63.165 63.100 -0.072 0.000 0.763 549 P CB 0.589 32.253 31.700 -0.060 0.000 0.810 550 K N 2.548 122.806 120.400 -0.237 0.000 2.221 550 K HA 0.211 4.531 4.320 0.001 0.000 0.258 550 K C 0.547 176.874 176.600 -0.455 0.000 0.944 550 K CA -0.688 55.354 56.287 -0.409 0.000 0.823 550 K CB 1.742 33.813 32.500 -0.715 0.000 1.113 550 K HN 0.368 nan 8.250 nan 0.000 0.431 551 D N 1.672 121.847 120.400 -0.374 0.000 2.084 551 D HA -0.187 4.453 4.640 0.001 0.000 0.194 551 D C 1.822 177.868 176.300 -0.424 0.000 0.990 551 D CA 1.982 55.755 54.000 -0.377 0.000 0.826 551 D CB -0.054 40.660 40.800 -0.143 0.000 0.971 551 D HN 0.650 nan 8.370 nan 0.000 0.453 552 Y N 0.921 121.158 120.300 -0.106 0.000 2.207 552 Y HA -0.091 4.460 4.550 0.001 0.000 0.287 552 Y C 2.366 178.259 175.900 -0.013 0.000 1.156 552 Y CA 0.553 58.645 58.100 -0.015 0.000 1.182 552 Y CB -1.066 37.375 38.460 -0.031 0.000 0.979 552 Y HN -0.107 nan 8.280 nan 0.000 0.521 553 L N 0.485 121.504 121.223 -0.341 0.000 2.083 553 L HA -0.174 4.166 4.340 0.001 0.000 0.209 553 L C 2.830 179.808 176.870 0.179 0.000 1.083 553 L CA 1.913 56.737 54.840 -0.026 0.000 0.752 553 L CB -0.492 41.414 42.059 -0.255 0.000 0.899 553 L HN 0.275 nan 8.230 nan 0.000 0.433 554 K N -0.894 119.464 120.400 -0.070 0.000 2.031 554 K HA -0.178 4.142 4.320 0.001 0.000 0.205 554 K C 2.259 178.844 176.600 -0.025 0.000 1.049 554 K CA 1.113 57.354 56.287 -0.077 0.000 0.939 554 K CB -0.013 32.359 32.500 -0.214 0.000 0.717 554 K HN 0.305 nan 8.250 nan 0.000 0.438 555 H N 0.312 119.410 119.070 0.045 0.000 2.352 555 H HA -0.163 4.393 4.556 0.000 0.000 0.299 555 H C 2.460 177.822 175.328 0.056 0.000 1.097 555 H CA 1.290 57.364 56.048 0.042 0.000 1.311 555 H CB -0.970 28.822 29.762 0.050 0.000 1.377 555 H HN 0.383 nan 8.280 nan 0.000 0.504 556 C N 0.992 120.427 119.300 0.225 0.000 2.398 556 C HA -0.137 4.323 4.460 0.001 0.000 0.276 556 C C 2.900 177.936 174.990 0.076 0.000 1.222 556 C CA 0.765 59.896 59.018 0.188 0.000 1.746 556 C CB -1.411 26.512 27.740 0.305 0.000 2.039 556 C HN 0.428 nan 8.230 nan 0.000 0.470 557 L N 0.391 121.632 121.223 0.029 0.000 2.056 557 L HA -0.121 4.219 4.340 0.001 0.000 0.207 557 L C 2.721 179.527 176.870 -0.108 0.000 1.078 557 L CA 1.950 56.697 54.840 -0.156 0.000 0.749 557 L CB -0.903 41.022 42.059 -0.224 0.000 0.901 557 L HN 0.440 nan 8.230 nan 0.000 0.433 558 E N 0.154 120.343 120.200 -0.018 0.000 2.171 558 E HA -0.237 4.114 4.350 0.001 0.000 0.197 558 E C 1.728 178.328 176.600 0.001 0.000 0.997 558 E CA 1.090 57.492 56.400 0.003 0.000 0.810 558 E CB -0.026 29.715 29.700 0.069 0.000 0.738 558 E HN 0.314 nan 8.360 nan 0.000 0.467 559 R N -0.407 120.101 120.500 0.013 0.000 2.393 559 R HA 0.179 4.519 4.340 0.001 0.000 0.244 559 R C 0.037 176.349 176.300 0.020 0.000 0.920 559 R CA 0.124 56.240 56.100 0.027 0.000 1.076 559 R CB 0.899 31.230 30.300 0.051 0.000 1.119 559 R HN -0.139 nan 8.270 nan 0.000 0.524 560 S N -0.206 115.442 115.700 -0.087 0.000 2.665 560 S HA 0.116 4.586 4.470 0.001 0.000 0.235 560 S C 0.230 174.533 174.600 -0.494 0.000 1.084 560 S CA -0.474 57.566 58.200 -0.267 0.000 1.151 560 S CB 0.697 63.634 63.200 -0.438 0.000 1.151 560 S HN 0.121 nan 8.310 nan 0.000 0.461 561 E N 1.453 121.540 120.200 -0.188 0.000 2.236 561 E HA -0.264 4.087 4.350 0.001 0.000 0.205 561 E C 1.361 177.843 176.600 -0.197 0.000 1.028 561 E CA 2.101 58.404 56.400 -0.161 0.000 0.827 561 E CB -0.648 29.032 29.700 -0.034 0.000 0.735 561 E HN 0.869 nan 8.360 nan 0.000 0.470 562 F N -0.503 119.390 119.950 -0.096 0.000 2.250 562 F HA -0.093 4.434 4.527 0.000 0.000 0.301 562 F C 1.669 177.350 175.800 -0.198 0.000 1.077 562 F CA 0.773 58.702 58.000 -0.119 0.000 1.348 562 F CB -0.578 38.368 39.000 -0.090 0.000 1.040 562 F HN -0.070 nan 8.300 nan 0.000 0.509 563 L N -0.079 120.631 121.223 -0.856 0.000 2.201 563 L HA -0.111 4.230 4.340 0.001 0.000 0.212 563 L C 2.268 178.859 176.870 -0.465 0.000 1.105 563 L CA 0.955 55.396 54.840 -0.664 0.000 0.775 563 L CB -0.469 41.092 42.059 -0.830 0.000 0.913 563 L HN 0.328 nan 8.230 nan 0.000 0.440 564 L N -1.280 119.711 121.223 -0.386 0.000 2.262 564 L HA -0.005 4.335 4.340 0.001 0.000 0.197 564 L C 2.360 179.126 176.870 -0.173 0.000 1.073 564 L CA 0.454 55.128 54.840 -0.277 0.000 0.800 564 L CB -0.287 41.621 42.059 -0.253 0.000 0.987 564 L HN 0.082 nan 8.230 nan 0.000 0.470 565 E N 0.726 120.846 120.200 -0.132 0.000 2.267 565 E HA -0.205 4.146 4.350 0.001 0.000 0.197 565 E C 1.277 177.851 176.600 -0.042 0.000 0.998 565 E CA 0.929 57.290 56.400 -0.065 0.000 0.830 565 E CB 0.055 29.738 29.700 -0.030 0.000 0.751 565 E HN 0.381 nan 8.360 nan 0.000 0.491 566 K N 0.150 120.512 120.400 -0.064 0.000 2.373 566 K HA 0.174 4.495 4.320 0.001 0.000 0.202 566 K C -0.320 176.234 176.600 -0.077 0.000 1.025 566 K CA -0.168 56.098 56.287 -0.035 0.000 1.115 566 K CB 0.584 33.078 32.500 -0.011 0.000 0.858 566 K HN -0.022 nan 8.250 nan 0.000 0.525 567 R N 0.669 121.096 120.500 -0.122 0.000 3.264 567 R HA -0.190 4.151 4.340 0.001 0.000 0.251 567 R C 0.656 176.850 176.300 -0.177 0.000 0.971 567 R CA 0.185 56.215 56.100 -0.117 0.000 0.658 567 R CB -2.327 27.957 30.300 -0.027 0.000 1.095 567 R HN 0.296 nan 8.270 nan 0.000 0.443 568 I N 0.074 120.422 120.570 -0.371 0.000 2.429 568 I HA -0.148 4.022 4.170 0.001 0.000 0.247 568 I C 2.267 178.197 176.117 -0.312 0.000 1.099 568 I CA 1.133 62.053 61.300 -0.634 0.000 1.422 568 I CB -0.083 37.333 38.000 -0.974 0.000 1.112 568 I HN 0.355 nan 8.210 nan 0.000 0.430 569 I N -0.881 119.520 120.570 -0.282 0.000 3.334 569 I HA -0.136 4.034 4.170 0.001 0.000 0.282 569 I C 1.371 177.458 176.117 -0.049 0.000 1.313 569 I CA 1.033 62.241 61.300 -0.152 0.000 1.396 569 I CB -0.402 37.391 38.000 -0.345 0.000 1.054 569 I HN 0.235 nan 8.210 nan 0.000 0.495 570 Q N 0.569 120.338 119.800 -0.051 0.000 2.281 570 Q HA 0.272 4.612 4.340 0.001 0.000 0.215 570 Q C 0.878 176.911 176.000 0.055 0.000 0.867 570 Q CA -0.050 55.752 55.803 -0.001 0.000 0.940 570 Q CB 0.595 29.315 28.738 -0.029 0.000 1.111 570 Q HN 0.418 nan 8.270 nan 0.000 0.513 571 S N 0.079 115.841 115.700 0.102 0.000 2.528 571 S HA 0.333 4.803 4.470 0.001 0.000 0.277 571 S C 1.312 176.021 174.600 0.182 0.000 1.297 571 S CA -0.139 58.175 58.200 0.191 0.000 1.052 571 S CB 0.938 64.387 63.200 0.414 0.000 0.917 571 S HN 0.470 nan 8.310 nan 0.000 0.492 572 G N 4.440 113.316 108.800 0.126 0.000 2.498 572 G HA2 -0.088 3.872 3.960 0.001 0.000 0.219 572 G HA3 -0.088 3.872 3.960 0.001 0.000 0.219 572 G C 1.132 176.085 174.900 0.089 0.000 1.119 572 G CA 0.398 45.559 45.100 0.102 0.000 0.766 572 G HN 0.794 nan 8.290 nan 0.000 0.552 573 I N 0.850 121.486 120.570 0.109 0.000 2.439 573 I HA -0.091 4.079 4.170 0.001 0.000 0.251 573 I C 3.111 179.315 176.117 0.144 0.000 1.139 573 I CA 0.723 62.046 61.300 0.037 0.000 1.438 573 I CB -0.016 37.923 38.000 -0.101 0.000 1.085 573 I HN 0.247 nan 8.210 nan 0.000 0.427 574 A N 0.740 123.756 122.820 0.327 0.000 1.969 574 A HA -0.090 4.230 4.320 0.001 0.000 0.218 574 A C 2.251 179.962 177.584 0.211 0.000 1.169 574 A CA 1.100 53.345 52.037 0.347 0.000 0.635 574 A CB -0.497 18.702 19.000 0.331 0.000 0.810 574 A HN 0.362 nan 8.150 nan 0.000 0.445 575 L N -1.141 120.182 121.223 0.167 0.000 2.095 575 L HA -0.082 4.259 4.340 0.001 0.000 0.204 575 L C 2.478 179.406 176.870 0.096 0.000 1.080 575 L CA 0.777 55.706 54.840 0.147 0.000 0.759 575 L CB -0.455 41.689 42.059 0.141 0.000 0.914 575 L HN 0.443 nan 8.230 nan 0.000 0.439 576 L N 0.023 121.246 121.223 -0.000 0.000 2.083 576 L HA -0.186 4.154 4.340 0.001 0.000 0.209 576 L C 2.247 179.078 176.870 -0.064 0.000 1.083 576 L CA 1.628 56.383 54.840 -0.140 0.000 0.752 576 L CB -0.511 41.360 42.059 -0.313 0.000 0.899 576 L HN 0.113 nan 8.230 nan 0.000 0.433 577 L N -1.274 119.930 121.223 -0.032 0.000 2.083 577 L HA -0.241 4.099 4.340 0.001 0.000 0.209 577 L C 2.608 179.555 176.870 0.128 0.000 1.083 577 L CA 1.776 56.605 54.840 -0.018 0.000 0.752 577 L CB -0.243 41.808 42.059 -0.013 0.000 0.899 577 L HN 0.445 nan 8.230 nan 0.000 0.433 578 M N -0.733 118.993 119.600 0.209 0.000 2.117 578 M HA -0.241 4.239 4.480 0.001 0.000 0.262 578 M C 2.154 178.726 176.300 0.453 0.000 1.065 578 M CA 1.757 57.288 55.300 0.386 0.000 1.114 578 M CB -0.006 32.809 32.600 0.357 0.000 1.361 578 M HN 0.185 nan 8.290 nan 0.000 0.408 579 L N 0.350 121.758 121.223 0.308 0.000 1.955 579 L HA -0.256 4.084 4.340 0.001 0.000 0.213 579 L C 2.444 179.551 176.870 0.395 0.000 1.072 579 L CA 1.632 56.664 54.840 0.319 0.000 0.755 579 L CB -0.809 41.403 42.059 0.255 0.000 0.888 579 L HN 0.373 nan 8.230 nan 0.000 0.432 580 I N -1.119 119.649 120.570 0.331 0.000 2.315 580 I HA -0.383 3.787 4.170 0.001 0.000 0.251 580 I C 2.359 178.625 176.117 0.248 0.000 1.125 580 I CA 1.696 63.138 61.300 0.237 0.000 1.392 580 I CB -0.406 37.646 38.000 0.087 0.000 1.065 580 I HN 0.571 nan 8.210 nan 0.000 0.424 581 W N 0.307 121.630 121.300 0.039 0.000 2.523 581 W HA -0.153 4.507 4.660 0.001 0.000 0.278 581 W C 1.890 178.300 176.519 -0.182 0.000 1.236 581 W CA 1.028 58.304 57.345 -0.114 0.000 1.306 581 W CB -0.040 29.278 29.460 -0.237 0.000 1.101 581 W HN 0.108 nan 8.180 nan 0.000 0.577 582 Y N 0.437 120.753 120.300 0.027 0.000 2.464 582 Y HA 0.186 4.737 4.550 0.000 0.000 0.288 582 Y C 1.443 177.318 175.900 -0.041 0.000 1.133 582 Y CA 0.611 58.661 58.100 -0.082 0.000 1.223 582 Y CB -0.367 38.142 38.460 0.082 0.000 1.187 582 Y HN -0.532 nan 8.280 nan 0.000 0.539 583 R N 2.281 122.917 120.500 0.226 0.000 2.594 583 R HA 0.165 4.505 4.340 0.001 0.000 0.272 583 R C -2.592 173.806 176.300 0.164 0.000 1.074 583 R CA -1.872 54.309 56.100 0.135 0.000 1.105 583 R CB -0.563 29.786 30.300 0.082 0.000 1.008 583 R HN 0.061 nan 8.270 nan 0.000 0.472 584 P HA 0.021 nan 4.420 nan 0.000 0.276 584 P C 0.925 178.367 177.300 0.237 0.000 1.235 584 P CA -0.179 62.980 63.100 0.099 0.000 0.772 584 P CB 0.790 32.506 31.700 0.026 0.000 0.871 585 V N 3.732 123.776 119.914 0.216 0.000 2.277 585 V HA -0.330 3.791 4.120 0.001 0.000 0.253 585 V C 2.598 178.891 176.094 0.332 0.000 1.067 585 V CA 2.908 65.362 62.300 0.256 0.000 1.047 585 V CB -1.866 30.008 31.823 0.084 0.000 0.649 585 V HN 0.684 nan 8.190 nan 0.000 0.447 586 A N -0.967 121.971 122.820 0.196 0.000 2.178 586 A HA -0.216 4.104 4.320 0.001 0.000 0.218 586 A C 2.159 179.849 177.584 0.177 0.000 1.157 586 A CA 1.597 53.733 52.037 0.164 0.000 0.689 586 A CB -0.545 18.515 19.000 0.101 0.000 0.787 586 A HN 0.651 nan 8.150 nan 0.000 0.465 587 E N -1.627 118.679 120.200 0.176 0.000 2.427 587 E HA 0.055 4.406 4.350 0.001 0.000 0.196 587 E C -0.455 176.166 176.600 0.035 0.000 1.028 587 E CA -0.131 56.298 56.400 0.048 0.000 0.864 587 E CB 0.034 29.634 29.700 -0.167 0.000 0.813 587 E HN 0.618 nan 8.360 nan 0.000 0.514 588 F N 0.168 120.202 119.950 0.140 0.000 2.411 588 F HA 0.455 4.982 4.527 0.001 0.000 0.324 588 F C 0.671 176.549 175.800 0.130 0.000 1.086 588 F CA -1.010 57.091 58.000 0.169 0.000 1.028 588 F CB 0.525 39.629 39.000 0.172 0.000 1.284 588 F HN -0.213 nan 8.300 nan 0.000 0.501 589 A N 0.792 123.808 122.820 0.327 0.000 2.425 589 A HA 0.149 4.469 4.320 0.001 0.000 0.249 589 A C 1.272 178.961 177.584 0.175 0.000 1.084 589 A CA -0.269 51.885 52.037 0.195 0.000 0.781 589 A CB 0.324 19.410 19.000 0.143 0.000 1.019 589 A HN 0.951 nan 8.150 nan 0.000 0.490 590 Q N 2.068 121.942 119.800 0.123 0.000 2.062 590 Q HA -0.226 4.115 4.340 0.001 0.000 0.209 590 Q C 2.093 178.145 176.000 0.088 0.000 0.996 590 Q CA 2.592 58.453 55.803 0.097 0.000 0.859 590 Q CB -0.261 28.520 28.738 0.071 0.000 0.920 590 Q HN 0.912 nan 8.270 nan 0.000 0.415 591 S N -0.515 115.234 115.700 0.082 0.000 2.407 591 S HA -0.175 4.295 4.470 0.001 0.000 0.235 591 S C 1.689 176.339 174.600 0.083 0.000 1.036 591 S CA 1.514 59.758 58.200 0.073 0.000 1.013 591 S CB -0.239 63.001 63.200 0.067 0.000 0.820 591 S HN 0.557 nan 8.310 nan 0.000 0.476 592 I N -0.080 120.557 120.570 0.112 0.000 3.968 592 I HA 0.106 4.276 4.170 0.001 0.000 0.328 592 I C 2.060 178.211 176.117 0.056 0.000 1.290 592 I CA 0.036 61.401 61.300 0.110 0.000 1.163 592 I CB -0.038 38.070 38.000 0.181 0.000 1.024 592 I HN 0.324 nan 8.210 nan 0.000 0.413 593 Q N 0.157 119.992 119.800 0.059 0.000 2.112 593 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 593 Q C 2.208 178.196 176.000 -0.020 0.000 0.987 593 Q CA 2.209 58.013 55.803 0.002 0.000 0.858 593 Q CB -0.070 28.703 28.738 0.059 0.000 0.905 593 Q HN 0.445 nan 8.270 nan 0.000 0.420 594 S N 0.413 116.120 115.700 0.011 0.000 2.370 594 S HA -0.192 4.278 4.470 0.001 0.000 0.226 594 S C 1.765 176.370 174.600 0.009 0.000 1.033 594 S CA 1.214 59.419 58.200 0.009 0.000 1.011 594 S CB -0.213 62.998 63.200 0.019 0.000 0.852 594 S HN 0.299 nan 8.310 nan 0.000 0.457 595 R N 0.193 120.710 120.500 0.028 0.000 2.148 595 R HA 0.080 4.421 4.340 0.001 0.000 0.223 595 R C 1.835 178.195 176.300 0.102 0.000 1.088 595 R CA 0.697 56.842 56.100 0.075 0.000 0.985 595 R CB -0.083 30.281 30.300 0.107 0.000 0.880 595 R HN 0.307 nan 8.270 nan 0.000 0.451 596 I N 0.051 120.600 120.570 -0.035 0.000 2.277 596 I HA -0.170 4.000 4.170 0.001 0.000 0.243 596 I C 2.192 178.280 176.117 -0.047 0.000 1.094 596 I CA 1.030 62.242 61.300 -0.146 0.000 1.393 596 I CB -0.858 36.784 38.000 -0.596 0.000 1.078 596 I HN -0.025 nan 8.210 nan 0.000 0.417 597 V N 0.860 120.743 119.914 -0.052 0.000 2.392 597 V HA -0.273 3.847 4.120 0.001 0.000 0.249 597 V C 2.494 178.587 176.094 -0.002 0.000 1.059 597 V CA 1.794 64.081 62.300 -0.021 0.000 1.051 597 V CB -0.828 30.983 31.823 -0.019 0.000 0.658 597 V HN 0.436 nan 8.190 nan 0.000 0.455 598 E N -1.137 119.057 120.200 -0.009 0.000 2.110 598 E HA -0.253 4.097 4.350 0.001 0.000 0.193 598 E C 2.012 178.538 176.600 -0.124 0.000 0.988 598 E CA 1.745 58.101 56.400 -0.073 0.000 0.804 598 E CB -0.136 29.509 29.700 -0.091 0.000 0.745 598 E HN 0.751 nan 8.360 nan 0.000 0.458 599 W N 0.526 121.803 121.300 -0.039 0.000 2.523 599 W HA 0.055 4.715 4.660 0.000 0.000 0.278 599 W C 2.220 178.743 176.519 0.006 0.000 1.236 599 W CA 0.448 57.781 57.345 -0.021 0.000 1.306 599 W CB 0.283 29.720 29.460 -0.039 0.000 1.101 599 W HN -0.044 nan 8.180 nan 0.000 0.577 600 K N 0.347 120.868 120.400 0.200 0.000 2.057 600 K HA -0.172 4.148 4.320 0.001 0.000 0.206 600 K C 1.667 178.332 176.600 0.109 0.000 1.050 600 K CA 1.642 58.017 56.287 0.147 0.000 0.935 600 K CB -0.217 32.318 32.500 0.057 0.000 0.715 600 K HN 0.158 nan 8.250 nan 0.000 0.439 601 E N 0.281 120.509 120.200 0.046 0.000 2.077 601 E HA -0.182 4.168 4.350 0.001 0.000 0.193 601 E C 2.160 178.771 176.600 0.019 0.000 0.989 601 E CA 0.670 57.078 56.400 0.015 0.000 0.800 601 E CB 0.048 29.733 29.700 -0.024 0.000 0.746 601 E HN 0.119 nan 8.360 nan 0.000 0.452 602 R N 0.881 121.371 120.500 -0.017 0.000 2.097 602 R HA -0.186 4.154 4.340 0.001 0.000 0.236 602 R C 2.249 178.601 176.300 0.086 0.000 1.135 602 R CA 1.349 57.419 56.100 -0.050 0.000 0.934 602 R CB -0.653 29.509 30.300 -0.230 0.000 0.846 602 R HN 0.153 nan 8.270 nan 0.000 0.431 603 L N 1.668 123.022 121.223 0.217 0.000 2.017 603 L HA -0.180 4.161 4.340 0.001 0.000 0.208 603 L C 2.120 179.237 176.870 0.411 0.000 1.073 603 L CA 1.853 56.913 54.840 0.366 0.000 0.745 603 L CB -1.001 41.326 42.059 0.447 0.000 0.894 603 L HN 0.199 nan 8.230 nan 0.000 0.432 604 D N -0.716 119.868 120.400 0.307 0.000 2.221 604 D HA -0.227 4.413 4.640 0.001 0.000 0.204 604 D C 2.110 178.498 176.300 0.146 0.000 0.982 604 D CA 0.918 55.056 54.000 0.230 0.000 0.857 604 D CB 0.120 40.971 40.800 0.086 0.000 0.934 604 D HN 0.350 nan 8.370 nan 0.000 0.475 605 K N 0.765 121.218 120.400 0.089 0.000 2.366 605 K HA -0.048 4.273 4.320 0.001 0.000 0.198 605 K C 1.478 178.055 176.600 -0.038 0.000 1.044 605 K CA 0.726 57.023 56.287 0.016 0.000 0.973 605 K CB 0.355 32.847 32.500 -0.013 0.000 0.767 605 K HN 0.028 nan 8.250 nan 0.000 0.475 606 E N -0.991 119.173 120.200 -0.061 0.000 2.447 606 E HA 0.102 4.452 4.350 0.001 0.000 0.204 606 E C -0.756 175.459 176.600 -0.640 0.000 0.977 606 E CA -0.010 56.172 56.400 -0.363 0.000 0.950 606 E CB 0.585 29.981 29.700 -0.507 0.000 0.975 606 E HN 0.050 nan 8.360 nan 0.000 0.496 607 F N 0.723 120.723 119.950 0.083 0.000 2.557 607 F HA 0.220 4.747 4.527 0.000 0.000 0.316 607 F C 0.321 176.253 175.800 0.220 0.000 1.141 607 F CA -1.110 56.955 58.000 0.108 0.000 0.922 607 F CB 1.705 40.702 39.000 -0.007 0.000 1.194 607 F HN -0.218 nan 8.300 nan 0.000 0.443 608 S N 2.627 118.515 115.700 0.313 0.000 2.669 608 S HA 0.467 4.938 4.470 0.001 0.000 0.270 608 S C 0.932 175.738 174.600 0.343 0.000 1.225 608 S CA -0.758 57.594 58.200 0.254 0.000 0.991 608 S CB 1.184 64.470 63.200 0.144 0.000 0.987 608 S HN 0.781 nan 8.310 nan 0.000 0.552 609 L N 1.276 122.645 121.223 0.243 0.000 2.056 609 L HA -0.104 4.236 4.340 0.001 0.000 0.207 609 L C 3.011 180.032 176.870 0.251 0.000 1.078 609 L CA 1.693 56.688 54.840 0.259 0.000 0.749 609 L CB -0.651 41.474 42.059 0.111 0.000 0.901 609 L HN 1.016 nan 8.230 nan 0.000 0.433 610 S N -1.375 114.422 115.700 0.161 0.000 2.419 610 S HA -0.131 4.339 4.470 0.001 0.000 0.233 610 S C 1.773 176.453 174.600 0.134 0.000 1.016 610 S CA 1.163 59.434 58.200 0.117 0.000 0.974 610 S CB -0.570 62.669 63.200 0.065 0.000 0.786 610 S HN 0.206 nan 8.310 nan 0.000 0.492 611 V N 0.619 120.647 119.914 0.189 0.000 2.283 611 V HA -0.069 4.051 4.120 0.001 0.000 0.243 611 V C 2.234 178.459 176.094 0.218 0.000 1.039 611 V CA 1.824 64.243 62.300 0.198 0.000 1.016 611 V CB -1.071 30.898 31.823 0.242 0.000 0.650 611 V HN 0.631 nan 8.190 nan 0.000 0.449 612 Y N 0.862 121.262 120.300 0.168 0.000 2.181 612 Y HA -0.247 4.304 4.550 0.000 0.000 0.288 612 Y C 2.693 178.666 175.900 0.121 0.000 1.146 612 Y CA 1.800 59.957 58.100 0.095 0.000 1.164 612 Y CB -0.276 38.285 38.460 0.168 0.000 0.982 612 Y HN 0.176 nan 8.280 nan 0.000 0.515 613 Q N 0.823 120.689 119.800 0.110 0.000 2.096 613 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 613 Q C 2.293 178.293 176.000 0.001 0.000 0.982 613 Q CA 1.995 57.810 55.803 0.020 0.000 0.850 613 Q CB -0.432 28.371 28.738 0.108 0.000 0.901 613 Q HN 0.552 nan 8.270 nan 0.000 0.422 614 K N 0.104 120.528 120.400 0.040 0.000 2.057 614 K HA -0.092 4.229 4.320 0.001 0.000 0.207 614 K C 2.168 178.833 176.600 0.109 0.000 1.049 614 K CA 1.217 57.557 56.287 0.089 0.000 0.931 614 K CB -0.028 32.517 32.500 0.076 0.000 0.714 614 K HN 0.118 nan 8.250 nan 0.000 0.440 615 M N 0.581 120.184 119.600 0.006 0.000 2.106 615 M HA -0.221 4.259 4.480 0.001 0.000 0.259 615 M C 2.042 178.314 176.300 -0.047 0.000 1.068 615 M CA 1.794 57.083 55.300 -0.018 0.000 1.100 615 M CB -0.313 32.230 32.600 -0.094 0.000 1.351 615 M HN 0.077 nan 8.290 nan 0.000 0.404 616 K N -0.385 119.923 120.400 -0.154 0.000 2.148 616 K HA -0.146 4.174 4.320 0.001 0.000 0.204 616 K C 1.834 178.432 176.600 -0.004 0.000 1.050 616 K CA 1.278 57.503 56.287 -0.103 0.000 0.942 616 K CB -0.292 32.120 32.500 -0.146 0.000 0.724 616 K HN 0.226 nan 8.250 nan 0.000 0.446 617 F N 2.596 122.498 119.950 -0.080 0.000 2.206 617 F HA -0.112 4.415 4.527 0.000 0.000 0.298 617 F C 1.687 177.462 175.800 -0.041 0.000 1.090 617 F CA 1.191 59.156 58.000 -0.059 0.000 1.323 617 F CB -0.099 38.878 39.000 -0.038 0.000 1.028 617 F HN -0.011 nan 8.300 nan 0.000 0.492 618 N N 0.481 119.190 118.700 0.015 0.000 2.188 618 N HA -0.136 4.605 4.740 0.001 0.000 0.184 618 N C 2.065 177.532 175.510 -0.072 0.000 1.018 618 N CA 1.639 54.666 53.050 -0.037 0.000 0.858 618 N CB -0.628 37.916 38.487 0.094 0.000 0.989 618 N HN 0.252 nan 8.380 nan 0.000 0.426 619 V N 1.586 121.484 119.914 -0.026 0.000 2.295 619 V HA -0.182 3.938 4.120 0.001 0.000 0.246 619 V C 2.470 178.544 176.094 -0.033 0.000 1.049 619 V CA 1.767 64.090 62.300 0.037 0.000 1.024 619 V CB -1.089 30.751 31.823 0.028 0.000 0.648 619 V HN 0.269 nan 8.190 nan 0.000 0.447 620 A N -0.277 122.395 122.820 -0.247 0.000 1.917 620 A HA -0.235 4.086 4.320 0.001 0.000 0.219 620 A C 2.111 179.393 177.584 -0.503 0.000 1.182 620 A CA 2.141 53.841 52.037 -0.562 0.000 0.633 620 A CB -0.471 18.219 19.000 -0.517 0.000 0.819 620 A HN 0.440 nan 8.150 nan 0.000 0.448 621 M N -0.977 118.363 119.600 -0.433 0.000 2.618 621 M HA 0.107 4.587 4.480 0.001 0.000 0.240 621 M C 1.354 177.610 176.300 -0.073 0.000 1.123 621 M CA 0.737 55.849 55.300 -0.313 0.000 1.060 621 M CB -1.323 31.007 32.600 -0.451 0.000 1.535 621 M HN 0.719 nan 8.290 nan 0.000 0.507 622 G N 2.714 111.536 108.800 0.035 0.000 2.366 622 G HA2 -0.237 3.723 3.960 0.001 0.000 0.299 622 G HA3 -0.237 3.723 3.960 0.001 0.000 0.299 622 G C 0.630 175.598 174.900 0.114 0.000 1.020 622 G CA 0.748 45.952 45.100 0.174 0.000 1.026 622 G HN 0.714 nan 8.290 nan 0.000 0.512 623 I N -3.787 116.820 120.570 0.060 0.000 4.327 623 I HA 0.618 4.788 4.170 0.001 0.000 0.331 623 I C 0.911 177.071 176.117 0.071 0.000 1.348 623 I CA 0.080 61.411 61.300 0.051 0.000 1.152 623 I CB 0.994 39.009 38.000 0.025 0.000 1.151 623 I HN 1.229 nan 8.210 nan 0.000 0.410 624 G N 1.458 110.312 108.800 0.090 0.000 2.951 624 G HA2 -0.024 3.937 3.960 0.001 0.000 0.508 624 G HA3 -0.024 3.937 3.960 0.001 0.000 0.508 624 G C -0.004 174.979 174.900 0.140 0.000 1.203 624 G CA -0.352 44.816 45.100 0.113 0.000 1.209 624 G HN -0.027 nan 8.290 nan 0.000 0.552 625 V N 2.490 122.503 119.914 0.165 0.000 2.277 625 V HA -0.276 3.845 4.120 0.001 0.000 0.253 625 V C 2.752 178.951 176.094 0.175 0.000 1.067 625 V CA 2.414 64.819 62.300 0.176 0.000 1.047 625 V CB -0.640 31.318 31.823 0.225 0.000 0.649 625 V HN 0.694 nan 8.190 nan 0.000 0.447 626 L N -0.109 121.244 121.223 0.216 0.000 2.645 626 L HA 0.118 4.458 4.340 0.001 0.000 0.235 626 L C 0.551 177.490 176.870 0.115 0.000 1.150 626 L CA -0.153 54.776 54.840 0.149 0.000 0.911 626 L CB -0.714 41.408 42.059 0.106 0.000 1.077 626 L HN 0.355 nan 8.230 nan 0.000 0.438 627 D N 0.000 120.471 120.400 0.119 0.000 6.856 627 D HA 0.000 4.640 4.640 0.001 0.000 0.175 627 D CA 0.000 54.059 54.000 0.098 0.000 0.868 627 D CB 0.000 40.858 40.800 0.096 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683