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 2zc6_1_B DATA FIRST_RESID 267 DATA SEQUENCE NYPAYMDNYL KEVINQVEEE TGYNLLTTGM DVYTNVDQEA QKHLWDIYNT DATA SEQUENCE DEYVAYPDDE LQVASTIVDV SNGKVIAQLG ARHQSSNVSF GINQAVETNR DATA SEQUENCE DWGSTMKPIT DYAPALEYGV YDSTATIVHD EPYNYPGTNT PVYNWDRGYF DATA SEQUENCE GNITLQYALQ QSRNVPAVET LNKVGLNRAK TFLNGLGIDY PSIHYSNAIS DATA SEQUENCE SNTTESDKKY GASSEKMAAA YAAFANGGTY YKPMYIHKVV FSDGSEKEFS DATA SEQUENCE NVGTRAMKET TAYMMTDMMK TVLSYGTGQN AYLAWLPQAG KTGTSNYTDE DATA SEQUENCE EIENHIKTSQ FVAPDELFAG YTRKYSMAVW TGYSNRLTPL VGNGLTVAAK DATA SEQUENCE VYRSMMTYLS EGSNPEDWNI PEGLYRNGEF VFKN 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 267 N HA 0.000 nan 4.740 nan 0.000 0.220 267 N C 0.000 175.627 175.510 0.195 0.000 1.280 267 N CA 0.000 53.118 53.050 0.113 0.000 0.885 267 N CB 0.000 38.493 38.487 0.010 0.000 1.341 268 Y N -1.128 119.131 120.300 -0.067 0.000 2.620 268 Y HA 0.732 5.458 4.550 0.293 0.000 0.331 268 Y C -2.905 172.915 175.900 -0.133 0.000 1.173 268 Y CA -1.573 56.473 58.100 -0.089 0.000 1.076 268 Y CB 0.075 38.499 38.460 -0.059 0.000 1.336 268 Y HN 0.347 nan 8.280 nan 0.000 0.459 269 P HA 0.427 nan 4.420 nan 0.000 0.274 269 P C 0.274 177.354 177.300 -0.368 0.000 1.237 269 P CA 0.020 62.940 63.100 -0.299 0.000 0.793 269 P CB 1.428 32.929 31.700 -0.332 0.000 0.977 270 A N 1.559 124.204 122.820 -0.293 0.000 1.929 270 A HA -0.175 4.321 4.320 0.294 0.000 0.216 270 A C 1.926 179.482 177.584 -0.046 0.000 1.176 270 A CA 1.374 53.303 52.037 -0.180 0.000 0.628 270 A CB -1.674 17.271 19.000 -0.092 0.000 0.816 270 A HN 0.764 nan 8.150 nan 0.000 0.444 271 Y N -2.689 117.484 120.300 -0.211 0.000 2.483 271 Y HA 0.029 4.755 4.550 0.293 0.000 0.291 271 Y C 1.730 177.668 175.900 0.063 0.000 1.143 271 Y CA 1.006 59.038 58.100 -0.113 0.000 1.289 271 Y CB -0.348 37.827 38.460 -0.475 0.000 0.983 271 Y HN 0.129 nan 8.280 nan 0.000 0.556 272 M N 0.946 120.306 119.600 -0.399 0.000 2.495 272 M HA -0.059 4.597 4.480 0.294 0.000 0.237 272 M C 1.494 177.871 176.300 0.128 0.000 1.131 272 M CA 0.495 55.690 55.300 -0.175 0.000 1.032 272 M CB -0.726 31.684 32.600 -0.316 0.000 1.513 272 M HN 0.527 nan 8.290 nan 0.000 0.488 273 D N 1.280 121.806 120.400 0.210 0.000 2.116 273 D HA -0.214 4.602 4.640 0.294 0.000 0.193 273 D C 1.206 177.673 176.300 0.278 0.000 0.998 273 D CA 1.551 55.741 54.000 0.316 0.000 0.836 273 D CB 0.079 41.032 40.800 0.255 0.000 0.951 273 D HN 0.458 nan 8.370 nan 0.000 0.449 274 N N -1.191 117.637 118.700 0.213 0.000 2.084 274 N HA -0.189 4.727 4.740 0.294 0.000 0.190 274 N C 1.862 177.426 175.510 0.089 0.000 1.030 274 N CA 1.108 54.251 53.050 0.156 0.000 0.849 274 N CB -0.312 38.271 38.487 0.161 0.000 1.012 274 N HN 0.242 nan 8.380 nan 0.000 0.423 275 Y N 1.487 121.808 120.300 0.036 0.000 2.145 275 Y HA -0.134 4.592 4.550 0.293 0.000 0.286 275 Y C 1.939 177.774 175.900 -0.109 0.000 1.145 275 Y CA 1.288 59.383 58.100 -0.009 0.000 1.148 275 Y CB -0.134 38.361 38.460 0.058 0.000 0.981 275 Y HN 0.032 nan 8.280 nan 0.000 0.507 276 L N 0.228 121.540 121.223 0.148 0.000 2.042 276 L HA -0.283 4.233 4.340 0.294 0.000 0.210 276 L C 2.575 179.262 176.870 -0.304 0.000 1.076 276 L CA 1.847 56.664 54.840 -0.037 0.000 0.749 276 L CB -0.639 41.431 42.059 0.018 0.000 0.893 276 L HN 0.175 nan 8.230 nan 0.000 0.432 277 K N 0.029 120.295 120.400 -0.223 0.000 2.063 277 K HA -0.212 4.284 4.320 0.294 0.000 0.208 277 K C 2.027 178.397 176.600 -0.383 0.000 1.048 277 K CA 1.466 57.552 56.287 -0.335 0.000 0.928 277 K CB 0.113 32.586 32.500 -0.045 0.000 0.713 277 K HN 0.227 nan 8.250 nan 0.000 0.442 278 E N 0.448 120.360 120.200 -0.480 0.000 2.072 278 E HA -0.127 4.399 4.350 0.294 0.000 0.191 278 E C 2.174 178.379 176.600 -0.657 0.000 0.985 278 E CA 0.786 56.743 56.400 -0.737 0.000 0.801 278 E CB -0.459 28.370 29.700 -1.451 0.000 0.750 278 E HN 0.123 nan 8.360 nan 0.000 0.452 279 V N 1.777 121.368 119.914 -0.538 0.000 2.255 279 V HA -0.271 4.025 4.120 0.294 0.000 0.247 279 V C 2.453 178.397 176.094 -0.249 0.000 1.051 279 V CA 1.701 63.833 62.300 -0.279 0.000 1.018 279 V CB -0.520 31.236 31.823 -0.112 0.000 0.641 279 V HN 0.183 nan 8.190 nan 0.000 0.445 280 I N 0.531 120.912 120.570 -0.315 0.000 2.151 280 I HA -0.275 4.071 4.170 0.294 0.000 0.243 280 I C 2.315 178.298 176.117 -0.225 0.000 1.080 280 I CA 1.725 62.846 61.300 -0.297 0.000 1.339 280 I CB -0.538 37.188 38.000 -0.457 0.000 1.039 280 I HN 0.383 nan 8.210 nan 0.000 0.409 281 N N 0.205 118.756 118.700 -0.248 0.000 2.188 281 N HA -0.209 4.707 4.740 0.294 0.000 0.184 281 N C 1.791 177.213 175.510 -0.147 0.000 1.018 281 N CA 1.066 54.005 53.050 -0.184 0.000 0.858 281 N CB -0.297 38.075 38.487 -0.193 0.000 0.989 281 N HN 0.486 nan 8.380 nan 0.000 0.426 282 Q N 0.317 120.014 119.800 -0.171 0.000 2.269 282 Q HA 0.054 4.570 4.340 0.294 0.000 0.201 282 Q C 1.745 177.668 176.000 -0.129 0.000 0.946 282 Q CA 0.350 56.074 55.803 -0.132 0.000 0.877 282 Q CB 0.355 29.031 28.738 -0.104 0.000 0.963 282 Q HN 0.073 nan 8.270 nan 0.000 0.472 283 V N 1.723 121.571 119.914 -0.110 0.000 2.261 283 V HA -0.290 4.007 4.120 0.294 0.000 0.246 283 V C 2.146 178.265 176.094 0.041 0.000 1.047 283 V CA 2.365 64.643 62.300 -0.036 0.000 1.015 283 V CB -0.573 31.235 31.823 -0.024 0.000 0.642 283 V HN 0.566 nan 8.190 nan 0.000 0.446 284 E N -0.001 120.205 120.200 0.010 0.000 2.274 284 E HA -0.210 4.317 4.350 0.294 0.000 0.194 284 E C 1.875 178.478 176.600 0.004 0.000 0.996 284 E CA 1.379 57.795 56.400 0.027 0.000 0.840 284 E CB -0.323 29.375 29.700 -0.003 0.000 0.772 284 E HN 0.656 nan 8.360 nan 0.000 0.491 285 E N 0.282 120.473 120.200 -0.015 0.000 2.150 285 E HA -0.147 4.379 4.350 0.294 0.000 0.193 285 E C 1.627 178.242 176.600 0.025 0.000 0.985 285 E CA 1.136 57.527 56.400 -0.014 0.000 0.814 285 E CB 0.167 29.846 29.700 -0.035 0.000 0.752 285 E HN 0.363 nan 8.360 nan 0.000 0.466 286 E N -0.716 119.523 120.200 0.065 0.000 2.251 286 E HA -0.037 4.489 4.350 0.294 0.000 0.194 286 E C 2.077 178.818 176.600 0.235 0.000 0.964 286 E CA 1.277 57.782 56.400 0.175 0.000 0.868 286 E CB 0.198 30.060 29.700 0.271 0.000 0.828 286 E HN 0.304 nan 8.360 nan 0.000 0.481 287 T N -3.197 111.505 114.554 0.246 0.000 3.023 287 T HA 0.310 4.836 4.350 0.294 0.000 0.249 287 T C 1.638 176.380 174.700 0.070 0.000 1.050 287 T CA 0.891 63.191 62.100 0.333 0.000 1.088 287 T CB 0.554 69.795 68.868 0.621 0.000 0.946 287 T HN 0.221 nan 8.240 nan 0.000 0.480 288 G N 0.620 109.409 108.800 -0.020 0.000 2.176 288 G HA2 -0.220 3.916 3.960 0.294 0.000 0.253 288 G HA3 -0.220 3.916 3.960 0.294 0.000 0.253 288 G C -0.170 174.570 174.900 -0.268 0.000 0.979 288 G CA 0.153 45.132 45.100 -0.201 0.000 0.641 288 G HN 0.658 nan 8.290 nan 0.000 0.530 289 Y N 0.368 120.718 120.300 0.084 0.000 2.341 289 Y HA 0.589 5.316 4.550 0.293 0.000 0.337 289 Y C 0.408 176.330 175.900 0.037 0.000 1.014 289 Y CA -1.108 57.039 58.100 0.079 0.000 1.111 289 Y CB 1.414 39.969 38.460 0.159 0.000 1.194 289 Y HN 0.111 nan 8.280 nan 0.000 0.462 290 N N 3.134 121.931 118.700 0.163 0.000 2.408 290 N HA 0.074 4.990 4.740 0.294 0.000 0.257 290 N C 0.372 175.916 175.510 0.057 0.000 1.064 290 N CA -0.527 52.561 53.050 0.063 0.000 0.952 290 N CB 0.941 39.443 38.487 0.024 0.000 1.093 290 N HN 0.679 nan 8.380 nan 0.000 0.490 291 L N 2.778 124.003 121.223 0.003 0.000 2.456 291 L HA 0.100 4.616 4.340 0.294 0.000 0.224 291 L C 1.070 177.923 176.870 -0.028 0.000 1.148 291 L CA 1.359 56.188 54.840 -0.019 0.000 0.825 291 L CB -0.528 41.492 42.059 -0.065 0.000 0.937 291 L HN 0.540 nan 8.230 nan 0.000 0.450 292 L N -0.053 121.152 121.223 -0.030 0.000 2.418 292 L HA 0.040 4.556 4.340 0.294 0.000 0.218 292 L C 2.201 179.079 176.870 0.014 0.000 1.125 292 L CA 1.112 55.945 54.840 -0.011 0.000 0.835 292 L CB -0.593 41.460 42.059 -0.011 0.000 0.953 292 L HN 0.603 nan 8.230 nan 0.000 0.454 293 T N -6.010 108.559 114.554 0.026 0.000 2.985 293 T HA 0.131 4.658 4.350 0.294 0.000 0.254 293 T C 0.659 175.387 174.700 0.047 0.000 1.021 293 T CA -0.075 62.048 62.100 0.039 0.000 0.957 293 T CB 0.294 69.190 68.868 0.047 0.000 1.047 293 T HN -0.031 nan 8.240 nan 0.000 0.511 294 T N 1.598 116.180 114.554 0.047 0.000 2.848 294 T HA 0.639 5.165 4.350 0.294 0.000 0.285 294 T C 0.207 174.910 174.700 0.005 0.000 0.995 294 T CA -0.715 61.406 62.100 0.035 0.000 0.970 294 T CB 1.581 70.481 68.868 0.053 0.000 0.976 294 T HN 0.347 nan 8.240 nan 0.000 0.441 295 G N 3.809 112.607 108.800 -0.003 0.000 2.356 295 G HA2 0.523 4.659 3.960 0.294 0.000 0.273 295 G HA3 0.523 4.659 3.960 0.294 0.000 0.273 295 G C -0.147 174.736 174.900 -0.029 0.000 1.213 295 G CA -0.285 44.806 45.100 -0.014 0.000 0.955 295 G HN 0.776 nan 8.290 nan 0.000 0.454 296 M N 1.100 120.667 119.600 -0.056 0.000 2.465 296 M HA 0.431 5.087 4.480 0.294 0.000 0.284 296 M C -1.966 174.271 176.300 -0.105 0.000 1.212 296 M CA -1.077 54.161 55.300 -0.103 0.000 0.910 296 M CB 2.477 34.956 32.600 -0.201 0.000 1.725 296 M HN 0.110 nan 8.290 nan 0.000 0.477 297 D N 2.755 123.096 120.400 -0.098 0.000 2.274 297 D HA 0.500 5.316 4.640 0.294 0.000 0.239 297 D C -0.788 175.446 176.300 -0.112 0.000 1.104 297 D CA -0.169 53.761 54.000 -0.116 0.000 0.840 297 D CB 2.432 43.198 40.800 -0.055 0.000 1.100 297 D HN 0.413 nan 8.370 nan 0.000 0.477 298 V N 3.347 123.147 119.914 -0.189 0.000 2.417 298 V HA 0.240 4.536 4.120 0.294 0.000 0.291 298 V C -0.786 175.216 176.094 -0.153 0.000 1.024 298 V CA -0.786 61.465 62.300 -0.081 0.000 0.861 298 V CB 0.793 32.576 31.823 -0.066 0.000 0.985 298 V HN 0.355 nan 8.190 nan 0.000 0.436 299 Y N 2.842 123.166 120.300 0.039 0.000 2.331 299 Y HA 0.592 5.318 4.550 0.293 0.000 0.338 299 Y C 0.851 176.841 175.900 0.150 0.000 0.976 299 Y CA -0.559 57.596 58.100 0.092 0.000 1.137 299 Y CB 1.909 40.442 38.460 0.122 0.000 1.172 299 Y HN 0.753 nan 8.280 nan 0.000 0.478 300 T N -1.817 112.876 114.554 0.232 0.000 2.949 300 T HA 0.340 4.866 4.350 0.294 0.000 0.287 300 T C 0.459 175.272 174.700 0.188 0.000 1.034 300 T CA -0.981 61.259 62.100 0.234 0.000 1.018 300 T CB 1.275 70.287 68.868 0.239 0.000 1.135 300 T HN 0.483 nan 8.240 nan 0.000 0.532 301 N N 0.076 118.913 118.700 0.228 0.000 2.398 301 N HA 0.082 4.999 4.740 0.294 0.000 0.188 301 N C 0.283 175.834 175.510 0.068 0.000 1.122 301 N CA -0.005 53.130 53.050 0.143 0.000 0.866 301 N CB 0.220 38.797 38.487 0.152 0.000 0.970 301 N HN 0.510 nan 8.380 nan 0.000 0.462 302 V N 2.039 121.876 119.914 -0.128 0.000 2.446 302 V HA -0.012 4.284 4.120 0.294 0.000 0.276 302 V C 0.101 176.101 176.094 -0.157 0.000 1.030 302 V CA -0.393 61.666 62.300 -0.401 0.000 1.033 302 V CB 0.454 31.591 31.823 -1.143 0.000 0.993 302 V HN 0.095 nan 8.190 nan 0.000 0.477 303 D N 5.230 125.596 120.400 -0.058 0.000 2.359 303 D HA 0.037 4.853 4.640 0.294 0.000 0.250 303 D C 0.917 177.219 176.300 0.003 0.000 1.264 303 D CA 0.303 54.302 54.000 -0.002 0.000 0.911 303 D CB 1.322 42.147 40.800 0.042 0.000 1.056 303 D HN 0.843 nan 8.370 nan 0.000 0.499 304 Q N 3.014 122.819 119.800 0.008 0.000 2.096 304 Q HA -0.196 4.320 4.340 0.294 0.000 0.204 304 Q C 1.178 177.216 176.000 0.064 0.000 0.982 304 Q CA 1.275 57.113 55.803 0.059 0.000 0.850 304 Q CB 0.347 29.122 28.738 0.061 0.000 0.901 304 Q HN 0.491 nan 8.270 nan 0.000 0.422 305 E N -0.196 120.037 120.200 0.056 0.000 2.072 305 E HA -0.140 4.387 4.350 0.294 0.000 0.191 305 E C 1.835 178.480 176.600 0.075 0.000 0.985 305 E CA 1.027 57.469 56.400 0.070 0.000 0.801 305 E CB -0.165 29.605 29.700 0.117 0.000 0.750 305 E HN 0.469 nan 8.360 nan 0.000 0.452 306 A N 1.138 124.029 122.820 0.117 0.000 1.930 306 A HA -0.176 4.320 4.320 0.294 0.000 0.217 306 A C 2.146 179.722 177.584 -0.013 0.000 1.175 306 A CA 1.130 53.223 52.037 0.094 0.000 0.627 306 A CB -0.306 18.765 19.000 0.119 0.000 0.815 306 A HN 0.095 nan 8.150 nan 0.000 0.443 307 Q N -0.163 119.652 119.800 0.026 0.000 2.123 307 Q HA -0.105 4.411 4.340 0.294 0.000 0.199 307 Q C 1.950 177.959 176.000 0.015 0.000 0.966 307 Q CA 1.439 57.281 55.803 0.064 0.000 0.845 307 Q CB -0.172 28.652 28.738 0.144 0.000 0.907 307 Q HN 0.706 nan 8.270 nan 0.000 0.439 308 K N -0.734 119.590 120.400 -0.128 0.000 2.097 308 K HA -0.197 4.300 4.320 0.294 0.000 0.206 308 K C 2.017 178.515 176.600 -0.169 0.000 1.049 308 K CA 1.352 57.422 56.287 -0.360 0.000 0.933 308 K CB -0.177 32.070 32.500 -0.422 0.000 0.717 308 K HN 0.237 nan 8.250 nan 0.000 0.442 309 H N 0.317 119.200 119.070 -0.312 0.000 2.389 309 H HA -0.067 4.665 4.556 0.293 0.000 0.299 309 H C 1.834 176.936 175.328 -0.378 0.000 1.081 309 H CA 1.120 56.888 56.048 -0.468 0.000 1.345 309 H CB 0.004 29.132 29.762 -1.056 0.000 1.393 309 H HN 0.025 nan 8.280 nan 0.000 0.520 310 L N -0.662 120.375 121.223 -0.310 0.000 2.046 310 L HA -0.114 4.402 4.340 0.294 0.000 0.208 310 L C 2.111 178.780 176.870 -0.335 0.000 1.077 310 L CA 1.857 56.508 54.840 -0.315 0.000 0.747 310 L CB -0.823 41.106 42.059 -0.217 0.000 0.896 310 L HN 0.467 nan 8.230 nan 0.000 0.432 311 W N 0.502 121.579 121.300 -0.372 0.000 2.358 311 W HA -0.212 4.624 4.660 0.294 0.000 0.303 311 W C 2.206 178.618 176.519 -0.178 0.000 1.208 311 W CA 1.715 58.891 57.345 -0.282 0.000 1.274 311 W CB -0.084 29.250 29.460 -0.211 0.000 1.138 311 W HN 0.213 nan 8.180 nan 0.000 0.515 312 D N 0.180 120.647 120.400 0.112 0.000 2.123 312 D HA -0.239 4.577 4.640 0.294 0.000 0.196 312 D C 2.105 178.453 176.300 0.081 0.000 0.992 312 D CA 2.070 56.146 54.000 0.126 0.000 0.833 312 D CB -0.690 40.214 40.800 0.174 0.000 0.954 312 D HN 0.237 nan 8.370 nan 0.000 0.455 313 I N -0.197 120.302 120.570 -0.117 0.000 2.252 313 I HA -0.278 4.068 4.170 0.294 0.000 0.245 313 I C 2.048 178.316 176.117 0.251 0.000 1.102 313 I CA 0.828 62.156 61.300 0.047 0.000 1.385 313 I CB -0.179 37.706 38.000 -0.193 0.000 1.064 313 I HN -0.007 nan 8.210 nan 0.000 0.414 314 Y N 0.987 121.189 120.300 -0.163 0.000 2.163 314 Y HA -0.139 4.587 4.550 0.293 0.000 0.288 314 Y C 2.152 177.710 175.900 -0.570 0.000 1.136 314 Y CA 1.067 58.988 58.100 -0.297 0.000 1.147 314 Y CB -0.506 37.698 38.460 -0.426 0.000 0.987 314 Y HN 0.241 nan 8.280 nan 0.000 0.509 315 N N -0.939 117.449 118.700 -0.520 0.000 2.184 315 N HA 0.053 4.969 4.740 0.294 0.000 0.206 315 N C 0.441 175.752 175.510 -0.333 0.000 1.151 315 N CA 0.653 53.205 53.050 -0.831 0.000 0.878 315 N CB 0.683 38.233 38.487 -1.561 0.000 1.014 315 N HN 0.354 nan 8.380 nan 0.000 0.512 316 T N -4.195 110.301 114.554 -0.096 0.000 2.762 316 T HA 0.480 5.006 4.350 0.294 0.000 0.272 316 T C 0.615 175.378 174.700 0.105 0.000 0.982 316 T CA 0.023 62.143 62.100 0.034 0.000 1.013 316 T CB 1.016 69.914 68.868 0.050 0.000 1.309 316 T HN -0.069 nan 8.240 nan 0.000 0.572 317 D N -1.378 119.058 120.400 0.059 0.000 2.369 317 D HA 0.218 5.034 4.640 0.294 0.000 0.211 317 D C 1.508 177.784 176.300 -0.040 0.000 1.077 317 D CA 0.470 54.501 54.000 0.052 0.000 0.842 317 D CB -0.402 40.414 40.800 0.028 0.000 0.947 317 D HN 0.771 nan 8.370 nan 0.000 0.509 318 E N -1.176 118.933 120.200 -0.151 0.000 2.110 318 E HA -0.145 4.381 4.350 0.294 0.000 0.193 318 E C 0.963 177.260 176.600 -0.504 0.000 0.988 318 E CA 1.346 57.486 56.400 -0.434 0.000 0.804 318 E CB -0.014 29.222 29.700 -0.772 0.000 0.745 318 E HN 0.806 nan 8.360 nan 0.000 0.458 319 Y N -1.502 118.798 120.300 0.000 0.000 2.607 319 Y HA 0.255 4.981 4.550 0.293 0.000 0.276 319 Y C 0.263 176.118 175.900 -0.074 0.000 1.117 319 Y CA -0.359 57.728 58.100 -0.021 0.000 1.273 319 Y CB 1.172 39.610 38.460 -0.037 0.000 1.282 319 Y HN -0.215 nan 8.280 nan 0.000 0.514 320 V N 0.465 120.389 119.914 0.018 0.000 2.709 320 V HA 0.667 4.963 4.120 0.294 0.000 0.308 320 V C -0.595 175.302 176.094 -0.327 0.000 1.062 320 V CA -1.473 60.675 62.300 -0.253 0.000 0.901 320 V CB 1.610 33.106 31.823 -0.546 0.000 1.003 320 V HN 0.127 nan 8.190 nan 0.000 0.425 321 A N 4.707 127.352 122.820 -0.292 0.000 2.650 321 A HA 0.623 5.119 4.320 0.294 0.000 0.320 321 A C -0.608 176.846 177.584 -0.215 0.000 1.466 321 A CA -0.114 51.820 52.037 -0.170 0.000 1.099 321 A CB -0.524 18.418 19.000 -0.096 0.000 1.136 321 A HN 0.697 nan 8.150 nan 0.000 0.532 322 Y N 2.714 122.993 120.300 -0.035 0.000 2.336 322 Y HA 0.289 5.015 4.550 0.294 0.000 0.331 322 Y C -0.514 175.369 175.900 -0.028 0.000 1.211 322 Y CA -1.262 56.810 58.100 -0.046 0.000 1.346 322 Y CB 0.551 38.983 38.460 -0.046 0.000 1.271 322 Y HN 0.574 nan 8.280 nan 0.000 0.538 323 P HA -0.003 nan 4.420 nan 0.000 0.224 323 P C -0.930 176.427 177.300 0.095 0.000 1.157 323 P CA 1.041 64.196 63.100 0.091 0.000 0.799 323 P CB 0.415 32.168 31.700 0.089 0.000 0.809 324 D N -2.933 117.535 120.400 0.114 0.000 2.710 324 D HA 0.119 4.935 4.640 0.294 0.000 0.276 324 D C -0.568 175.747 176.300 0.026 0.000 1.267 324 D CA -0.631 53.411 54.000 0.069 0.000 0.772 324 D CB -0.269 40.589 40.800 0.095 0.000 1.299 324 D HN -0.415 nan 8.370 nan 0.000 0.421 325 D N -0.647 119.729 120.400 -0.039 0.000 2.340 325 D HA 0.002 4.818 4.640 0.294 0.000 0.220 325 D C 0.830 177.107 176.300 -0.039 0.000 1.039 325 D CA 0.465 54.384 54.000 -0.135 0.000 0.866 325 D CB 0.266 40.887 40.800 -0.298 0.000 0.913 325 D HN 0.539 nan 8.370 nan 0.000 0.523 326 E N -0.016 120.217 120.200 0.056 0.000 2.489 326 E HA 0.013 4.540 4.350 0.294 0.000 0.204 326 E C 1.007 177.662 176.600 0.092 0.000 1.006 326 E CA -0.333 56.139 56.400 0.120 0.000 0.936 326 E CB -0.077 29.727 29.700 0.174 0.000 1.002 326 E HN 0.207 nan 8.360 nan 0.000 0.488 327 L N 2.753 123.944 121.223 -0.054 0.000 2.513 327 L HA 0.003 4.519 4.340 0.294 0.000 0.272 327 L C -0.149 176.492 176.870 -0.381 0.000 1.187 327 L CA 0.175 54.695 54.840 -0.533 0.000 0.895 327 L CB 0.476 42.296 42.059 -0.399 0.000 1.147 327 L HN -0.084 nan 8.230 nan 0.000 0.483 328 Q N 4.102 123.635 119.800 -0.445 0.000 2.235 328 Q HA 0.559 5.075 4.340 0.294 0.000 0.256 328 Q C -1.072 174.703 176.000 -0.374 0.000 0.951 328 Q CA -0.583 55.071 55.803 -0.249 0.000 0.890 328 Q CB 2.386 31.152 28.738 0.047 0.000 1.279 328 Q HN 0.516 nan 8.270 nan 0.000 0.444 329 V N 0.513 120.275 119.914 -0.253 0.000 2.638 329 V HA 0.810 5.106 4.120 0.294 0.000 0.306 329 V C -0.893 175.280 176.094 0.131 0.000 1.052 329 V CA -0.896 61.234 62.300 -0.284 0.000 0.885 329 V CB 1.813 33.155 31.823 -0.802 0.000 0.999 329 V HN 0.819 nan 8.190 nan 0.000 0.424 330 A N 3.493 126.583 122.820 0.449 0.000 2.371 330 A HA 1.005 5.501 4.320 0.294 0.000 0.311 330 A C -0.303 177.585 177.584 0.506 0.000 1.068 330 A CA -0.228 52.123 52.037 0.522 0.000 0.744 330 A CB 1.914 21.199 19.000 0.475 0.000 1.239 330 A HN 1.402 nan 8.150 nan 0.000 0.435 331 S N 0.618 116.598 115.700 0.467 0.000 2.547 331 S HA 0.831 5.477 4.470 0.294 0.000 0.270 331 S C -0.817 173.975 174.600 0.320 0.000 1.150 331 S CA -0.513 57.936 58.200 0.415 0.000 0.850 331 S CB 1.699 65.150 63.200 0.418 0.000 1.118 331 S HN 0.866 nan 8.310 nan 0.000 0.461 332 T N 2.299 117.023 114.554 0.284 0.000 2.848 332 T HA 0.629 5.155 4.350 0.294 0.000 0.285 332 T C -0.953 173.877 174.700 0.217 0.000 0.995 332 T CA -0.364 61.873 62.100 0.228 0.000 0.970 332 T CB 0.855 69.835 68.868 0.186 0.000 0.976 332 T HN 0.581 nan 8.240 nan 0.000 0.441 333 I N 2.765 123.454 120.570 0.197 0.000 2.377 333 I HA 0.544 4.890 4.170 0.294 0.000 0.293 333 I C -0.350 175.884 176.117 0.194 0.000 0.987 333 I CA -0.640 60.776 61.300 0.194 0.000 1.185 333 I CB 1.716 39.794 38.000 0.129 0.000 1.341 333 I HN 0.314 nan 8.210 nan 0.000 0.455 334 V N 4.458 124.509 119.914 0.228 0.000 2.604 334 V HA 0.329 4.625 4.120 0.294 0.000 0.305 334 V C -0.597 175.639 176.094 0.236 0.000 1.043 334 V CA -0.793 61.611 62.300 0.174 0.000 0.888 334 V CB 2.172 34.055 31.823 0.101 0.000 0.995 334 V HN 0.682 nan 8.190 nan 0.000 0.429 335 D N 3.309 123.789 120.400 0.134 0.000 2.338 335 D HA 0.106 4.922 4.640 0.294 0.000 0.255 335 D C 0.892 177.136 176.300 -0.093 0.000 1.237 335 D CA 0.139 54.130 54.000 -0.015 0.000 0.883 335 D CB 1.815 42.581 40.800 -0.057 0.000 1.087 335 D HN 0.220 nan 8.370 nan 0.000 0.485 336 V N 3.559 123.420 119.914 -0.088 0.000 2.720 336 V HA -0.214 4.082 4.120 0.294 0.000 0.256 336 V C 2.228 178.283 176.094 -0.066 0.000 1.082 336 V CA 2.137 64.426 62.300 -0.018 0.000 1.101 336 V CB -0.487 31.367 31.823 0.052 0.000 0.693 336 V HN 0.694 nan 8.190 nan 0.000 0.479 337 S N 0.399 115.990 115.700 -0.181 0.000 2.501 337 S HA -0.038 4.608 4.470 0.294 0.000 0.220 337 S C 1.251 175.464 174.600 -0.645 0.000 0.997 337 S CA 0.783 58.846 58.200 -0.228 0.000 0.919 337 S CB -0.304 62.792 63.200 -0.174 0.000 0.778 337 S HN 0.907 nan 8.310 nan 0.000 0.523 338 N N -0.991 117.237 118.700 -0.787 0.000 2.008 338 N HA 0.249 5.165 4.740 0.294 0.000 0.228 338 N C 1.063 176.094 175.510 -0.798 0.000 1.375 338 N CA 0.159 52.587 53.050 -1.037 0.000 0.856 338 N CB 0.348 38.557 38.487 -0.463 0.000 1.096 338 N HN 0.480 nan 8.380 nan 0.000 0.489 339 G N 1.743 110.267 108.800 -0.461 0.000 2.143 339 G HA2 -0.300 3.836 3.960 0.294 0.000 0.248 339 G HA3 -0.300 3.836 3.960 0.294 0.000 0.248 339 G C -0.385 174.405 174.900 -0.184 0.000 0.991 339 G CA 0.085 45.062 45.100 -0.206 0.000 0.689 339 G HN 0.349 nan 8.290 nan 0.000 0.522 340 K N 0.392 120.693 120.400 -0.166 0.000 2.379 340 K HA 0.402 4.898 4.320 0.294 0.000 0.284 340 K C 0.586 177.145 176.600 -0.069 0.000 1.044 340 K CA -0.446 55.774 56.287 -0.112 0.000 0.974 340 K CB 1.648 34.110 32.500 -0.064 0.000 0.962 340 K HN 0.040 nan 8.250 nan 0.000 0.474 341 V N 6.104 125.932 119.914 -0.143 0.000 2.415 341 V HA -0.000 4.296 4.120 0.294 0.000 0.267 341 V C 1.213 177.430 176.094 0.206 0.000 1.042 341 V CA 0.124 62.389 62.300 -0.058 0.000 1.000 341 V CB 0.099 31.686 31.823 -0.393 0.000 1.015 341 V HN 0.699 nan 8.190 nan 0.000 0.478 342 I N 2.823 123.517 120.570 0.206 0.000 3.645 342 I HA 0.682 5.029 4.170 0.294 0.000 0.300 342 I C 0.755 176.979 176.117 0.178 0.000 1.260 342 I CA 0.532 61.945 61.300 0.187 0.000 1.365 342 I CB 0.306 38.407 38.000 0.168 0.000 1.077 342 I HN 0.508 nan 8.210 nan 0.000 0.439 343 A N 0.602 123.571 122.820 0.247 0.000 2.604 343 A HA 0.779 5.276 4.320 0.294 0.000 0.295 343 A C -1.193 176.573 177.584 0.303 0.000 1.067 343 A CA -0.413 51.768 52.037 0.239 0.000 0.683 343 A CB 1.487 20.558 19.000 0.119 0.000 1.281 343 A HN 0.294 nan 8.150 nan 0.000 0.407 344 Q N 0.379 120.370 119.800 0.319 0.000 2.364 344 Q HA 0.532 5.048 4.340 0.294 0.000 0.257 344 Q C -2.579 173.545 176.000 0.207 0.000 0.956 344 Q CA -0.574 55.392 55.803 0.273 0.000 0.924 344 Q CB 2.004 30.926 28.738 0.307 0.000 1.413 344 Q HN 0.788 nan 8.270 nan 0.000 0.418 345 L N 2.834 124.144 121.223 0.145 0.000 2.439 345 L HA 0.648 5.164 4.340 0.294 0.000 0.270 345 L C 0.391 177.426 176.870 0.275 0.000 0.972 345 L CA 0.318 55.218 54.840 0.101 0.000 0.836 345 L CB 1.889 43.778 42.059 -0.285 0.000 1.255 345 L HN 0.756 nan 8.230 nan 0.000 0.404 346 G N 2.835 111.789 108.800 0.257 0.000 2.777 346 G HA2 0.523 4.659 3.960 0.294 0.000 0.211 346 G HA3 0.523 4.659 3.960 0.294 0.000 0.211 346 G C 0.237 175.310 174.900 0.288 0.000 1.149 346 G CA 0.714 45.971 45.100 0.262 0.000 0.785 346 G HN 0.866 nan 8.290 nan 0.000 0.536 347 A N -0.153 122.853 122.820 0.310 0.000 2.610 347 A HA 0.820 5.316 4.320 0.294 0.000 0.291 347 A C -0.901 176.822 177.584 0.233 0.000 1.086 347 A CA -0.985 51.196 52.037 0.240 0.000 0.677 347 A CB 1.226 20.328 19.000 0.169 0.000 1.278 347 A HN 0.481 nan 8.150 nan 0.000 0.414 348 R N 0.365 120.903 120.500 0.064 0.000 2.686 348 R HA 0.721 5.237 4.340 0.294 0.000 0.283 348 R C -1.086 175.145 176.300 -0.115 0.000 0.978 348 R CA -0.597 55.434 56.100 -0.114 0.000 0.897 348 R CB 0.857 30.965 30.300 -0.319 0.000 1.192 348 R HN 0.820 nan 8.270 nan 0.000 0.457 349 H N 1.866 120.865 119.070 -0.119 0.000 2.905 349 H HA -0.113 4.619 4.556 0.293 0.000 0.331 349 H C -1.062 174.265 175.328 -0.003 0.000 1.078 349 H CA 0.601 56.603 56.048 -0.076 0.000 1.084 349 H CB -0.728 28.965 29.762 -0.115 0.000 1.617 349 H HN 0.677 nan 8.280 nan 0.000 0.383 350 Q N 1.218 121.091 119.800 0.122 0.000 2.571 350 Q HA 0.217 4.733 4.340 0.294 0.000 0.243 350 Q C 0.336 176.396 176.000 0.099 0.000 1.055 350 Q CA -0.312 55.556 55.803 0.108 0.000 0.815 350 Q CB 1.273 30.076 28.738 0.108 0.000 1.151 350 Q HN 0.254 nan 8.270 nan 0.000 0.519 351 S N 1.470 117.221 115.700 0.085 0.000 3.122 351 S HA 0.070 4.716 4.470 0.294 0.000 0.249 351 S C 0.110 174.739 174.600 0.048 0.000 1.334 351 S CA -0.116 58.124 58.200 0.066 0.000 1.251 351 S CB -0.346 62.886 63.200 0.054 0.000 1.034 351 S HN 0.463 nan 8.310 nan 0.000 0.478 352 S N 0.725 116.454 115.700 0.048 0.000 2.488 352 S HA 0.254 4.900 4.470 0.294 0.000 0.151 352 S C -0.616 173.999 174.600 0.026 0.000 1.401 352 S CA -0.894 57.326 58.200 0.035 0.000 1.221 352 S CB -0.020 63.203 63.200 0.038 0.000 1.407 352 S HN 0.253 nan 8.310 nan 0.000 0.406 353 N N 2.227 120.934 118.700 0.011 0.000 3.027 353 N HA 0.061 4.978 4.740 0.294 0.000 0.309 353 N C -0.294 175.202 175.510 -0.022 0.000 1.222 353 N CA 0.223 53.265 53.050 -0.013 0.000 1.187 353 N CB 0.937 39.402 38.487 -0.037 0.000 1.458 353 N HN 0.623 nan 8.380 nan 0.000 0.535 354 V N 1.128 121.038 119.914 -0.007 0.000 2.498 354 V HA 0.163 4.460 4.120 0.294 0.000 0.279 354 V C 0.321 176.392 176.094 -0.038 0.000 1.048 354 V CA -0.420 61.874 62.300 -0.011 0.000 0.967 354 V CB 1.229 33.060 31.823 0.013 0.000 0.988 354 V HN 0.302 nan 8.190 nan 0.000 0.473 355 S N 7.007 122.654 115.700 -0.087 0.000 2.531 355 S HA 0.449 5.095 4.470 0.294 0.000 0.279 355 S C -0.180 174.291 174.600 -0.214 0.000 1.305 355 S CA -0.053 57.979 58.200 -0.280 0.000 1.058 355 S CB -0.242 62.719 63.200 -0.398 0.000 0.899 355 S HN 0.827 nan 8.310 nan 0.000 0.493 356 F N -0.115 119.881 119.950 0.077 0.000 2.983 356 F HA -0.212 4.491 4.527 0.293 0.000 0.288 356 F C 1.278 177.086 175.800 0.014 0.000 0.980 356 F CA 0.026 58.032 58.000 0.011 0.000 0.965 356 F CB -2.148 36.823 39.000 -0.049 0.000 0.967 356 F HN 0.731 nan 8.300 nan 0.000 0.800 357 G N 0.397 109.281 108.800 0.139 0.000 2.516 357 G HA2 0.481 4.617 3.960 0.294 0.000 0.276 357 G HA3 0.481 4.617 3.960 0.294 0.000 0.276 357 G C 0.309 175.261 174.900 0.087 0.000 1.390 357 G CA -0.848 44.310 45.100 0.097 0.000 1.050 357 G HN 0.265 nan 8.290 nan 0.000 0.519 358 I N 1.285 121.893 120.570 0.064 0.000 2.752 358 I HA -0.036 4.310 4.170 0.294 0.000 0.286 358 I C 0.190 176.339 176.117 0.054 0.000 1.180 358 I CA -0.299 61.029 61.300 0.046 0.000 1.404 358 I CB -0.406 37.615 38.000 0.035 0.000 1.389 358 I HN 0.290 nan 8.210 nan 0.000 0.549 359 N N 5.815 124.539 118.700 0.040 0.000 2.469 359 N HA 0.050 4.966 4.740 0.294 0.000 0.239 359 N C 0.754 176.282 175.510 0.031 0.000 1.053 359 N CA -0.205 52.873 53.050 0.048 0.000 0.937 359 N CB 0.840 39.343 38.487 0.027 0.000 1.163 359 N HN 0.389 nan 8.380 nan 0.000 0.509 360 Q N 3.413 123.235 119.800 0.037 0.000 2.291 360 Q HA 0.044 4.560 4.340 0.294 0.000 0.206 360 Q C 1.460 177.462 176.000 0.004 0.000 0.976 360 Q CA 1.621 57.405 55.803 -0.031 0.000 0.875 360 Q CB -0.153 28.545 28.738 -0.067 0.000 0.927 360 Q HN 0.722 nan 8.270 nan 0.000 0.450 361 A N -0.555 122.323 122.820 0.097 0.000 2.015 361 A HA -0.077 4.419 4.320 0.294 0.000 0.219 361 A C 1.812 179.461 177.584 0.109 0.000 1.163 361 A CA 1.523 53.652 52.037 0.153 0.000 0.646 361 A CB -0.429 18.686 19.000 0.193 0.000 0.806 361 A HN 0.405 nan 8.150 nan 0.000 0.448 362 V N -3.711 116.236 119.914 0.054 0.000 3.621 362 V HA 0.210 4.506 4.120 0.294 0.000 0.285 362 V C -0.050 176.046 176.094 0.003 0.000 1.346 362 V CA -0.295 62.022 62.300 0.028 0.000 1.104 362 V CB -0.314 31.510 31.823 0.002 0.000 0.913 362 V HN 0.206 nan 8.190 nan 0.000 0.432 363 E N 2.636 122.830 120.200 -0.009 0.000 2.338 363 E HA 0.265 4.791 4.350 0.294 0.000 0.272 363 E C 1.029 177.624 176.600 -0.009 0.000 1.029 363 E CA 0.750 57.132 56.400 -0.030 0.000 0.872 363 E CB 1.603 31.259 29.700 -0.073 0.000 1.015 363 E HN 0.633 nan 8.360 nan 0.000 0.417 364 T N -0.994 113.566 114.554 0.010 0.000 3.214 364 T HA 0.036 4.562 4.350 0.294 0.000 0.264 364 T C 0.644 175.391 174.700 0.079 0.000 1.012 364 T CA -0.473 61.661 62.100 0.057 0.000 0.901 364 T CB -0.293 68.601 68.868 0.044 0.000 1.070 364 T HN 0.414 nan 8.240 nan 0.000 0.561 365 N N 0.866 119.579 118.700 0.022 0.000 2.280 365 N HA 0.027 4.943 4.740 0.294 0.000 0.192 365 N C -0.077 175.440 175.510 0.011 0.000 1.109 365 N CA -0.550 52.516 53.050 0.026 0.000 0.855 365 N CB 0.342 38.833 38.487 0.006 0.000 0.974 365 N HN 0.119 nan 8.380 nan 0.000 0.482 366 R N 1.290 121.776 120.500 -0.024 0.000 2.460 366 R HA 0.201 4.717 4.340 0.294 0.000 0.303 366 R C -0.961 175.407 176.300 0.113 0.000 0.968 366 R CA -0.690 55.398 56.100 -0.019 0.000 0.889 366 R CB 1.070 31.219 30.300 -0.252 0.000 1.123 366 R HN 0.079 nan 8.270 nan 0.000 0.455 367 D N 1.220 121.690 120.400 0.117 0.000 2.382 367 D HA -0.040 4.776 4.640 0.294 0.000 0.259 367 D C 0.154 176.546 176.300 0.154 0.000 1.224 367 D CA 0.015 54.115 54.000 0.167 0.000 0.894 367 D CB 0.413 41.277 40.800 0.106 0.000 1.127 367 D HN 0.417 nan 8.370 nan 0.000 0.487 368 W N 3.784 125.173 121.300 0.149 0.000 3.180 368 W HA 0.201 5.036 4.660 0.292 0.000 0.254 368 W C 1.904 178.506 176.519 0.138 0.000 1.318 368 W CA 0.475 57.916 57.345 0.160 0.000 1.608 368 W CB -0.275 29.276 29.460 0.152 0.000 1.124 368 W HN 0.750 nan 8.180 nan 0.000 0.694 369 G N 0.766 109.723 108.800 0.262 0.000 2.685 369 G HA2 -0.454 3.682 3.960 0.294 0.000 0.329 369 G HA3 -0.454 3.682 3.960 0.294 0.000 0.329 369 G C 1.375 176.402 174.900 0.212 0.000 1.271 369 G CA 1.263 46.476 45.100 0.188 0.000 1.003 369 G HN 0.148 nan 8.290 nan 0.000 0.549 370 S N 0.994 116.797 115.700 0.171 0.000 2.515 370 S HA -0.002 4.644 4.470 0.294 0.000 0.231 370 S C 2.440 177.163 174.600 0.206 0.000 0.987 370 S CA 2.100 60.400 58.200 0.167 0.000 0.936 370 S CB -0.422 62.850 63.200 0.121 0.000 0.766 370 S HN 1.302 nan 8.310 nan 0.000 0.528 371 T N -0.130 114.581 114.554 0.262 0.000 3.051 371 T HA 0.060 4.586 4.350 0.294 0.000 0.269 371 T C 1.552 176.475 174.700 0.372 0.000 1.127 371 T CA 0.568 62.865 62.100 0.329 0.000 1.107 371 T CB -0.294 68.815 68.868 0.402 0.000 0.898 371 T HN 0.172 nan 8.240 nan 0.000 0.517 372 M N 1.138 120.927 119.600 0.315 0.000 2.394 372 M HA 0.208 4.864 4.480 0.294 0.000 0.264 372 M C 2.028 178.465 176.300 0.228 0.000 1.073 372 M CA 0.728 56.195 55.300 0.279 0.000 1.111 372 M CB -0.872 31.887 32.600 0.266 0.000 1.401 372 M HN 0.336 nan 8.290 nan 0.000 0.448 373 K N 0.311 120.833 120.400 0.204 0.000 2.009 373 K HA -0.170 4.327 4.320 0.294 0.000 0.210 373 K C -0.517 176.185 176.600 0.170 0.000 1.049 373 K CA 1.572 57.941 56.287 0.137 0.000 0.929 373 K CB -1.461 31.159 32.500 0.200 0.000 0.714 373 K HN 0.205 nan 8.250 nan 0.000 0.440 374 P HA -0.179 nan 4.420 nan 0.000 0.215 374 P C 1.462 178.920 177.300 0.264 0.000 1.153 374 P CA 1.368 64.584 63.100 0.193 0.000 0.853 374 P CB -0.179 31.518 31.700 -0.005 0.000 0.788 375 I N -4.998 115.754 120.570 0.302 0.000 2.716 375 I HA -0.005 4.342 4.170 0.294 0.000 0.259 375 I C 1.252 177.554 176.117 0.309 0.000 1.172 375 I CA 1.333 62.849 61.300 0.360 0.000 1.478 375 I CB -1.131 37.023 38.000 0.256 0.000 1.104 375 I HN -0.180 nan 8.210 nan 0.000 0.439 376 T N 0.226 114.898 114.554 0.197 0.000 3.040 376 T HA 0.097 4.623 4.350 0.294 0.000 0.252 376 T C 1.097 175.812 174.700 0.025 0.000 1.064 376 T CA 0.742 62.931 62.100 0.148 0.000 1.110 376 T CB 0.106 69.066 68.868 0.153 0.000 0.921 376 T HN 0.406 nan 8.240 nan 0.000 0.480 377 D N -0.251 120.110 120.400 -0.066 0.000 3.234 377 D HA 0.152 4.968 4.640 0.294 0.000 0.281 377 D C 1.746 177.921 176.300 -0.208 0.000 1.405 377 D CA 0.353 54.219 54.000 -0.223 0.000 1.115 377 D CB -0.345 40.171 40.800 -0.474 0.000 1.198 377 D HN 0.319 nan 8.370 nan 0.000 0.388 378 Y N 2.033 122.340 120.300 0.013 0.000 2.220 378 Y HA 0.007 4.728 4.550 0.285 0.000 0.291 378 Y C 2.607 178.468 175.900 -0.066 0.000 1.129 378 Y CA 0.875 58.980 58.100 0.008 0.000 1.161 378 Y CB -0.135 38.319 38.460 -0.010 0.000 0.997 378 Y HN -0.030 nan 8.280 nan 0.000 0.522 379 A N 0.666 123.512 122.820 0.042 0.000 1.858 379 A HA -0.116 4.380 4.320 0.294 0.000 0.216 379 A C -0.272 177.013 177.584 -0.498 0.000 1.190 379 A CA 1.479 53.458 52.037 -0.098 0.000 0.617 379 A CB -1.808 17.290 19.000 0.164 0.000 0.827 379 A HN 0.244 nan 8.150 nan 0.000 0.443 380 P HA -0.138 nan 4.420 nan 0.000 0.216 380 P C 1.692 178.771 177.300 -0.368 0.000 1.150 380 P CA 1.976 64.569 63.100 -0.846 0.000 0.837 380 P CB -0.148 31.274 31.700 -0.463 0.000 0.786 381 A N -0.837 121.858 122.820 -0.209 0.000 1.940 381 A HA -0.172 4.324 4.320 0.294 0.000 0.219 381 A C 2.203 179.706 177.584 -0.136 0.000 1.176 381 A CA 1.517 53.447 52.037 -0.180 0.000 0.631 381 A CB -1.623 17.262 19.000 -0.191 0.000 0.814 381 A HN 0.139 nan 8.150 nan 0.000 0.446 382 L N -1.380 119.788 121.223 -0.092 0.000 2.095 382 L HA -0.106 4.410 4.340 0.294 0.000 0.204 382 L C 2.601 179.395 176.870 -0.126 0.000 1.080 382 L CA 1.476 56.284 54.840 -0.053 0.000 0.759 382 L CB -0.391 41.659 42.059 -0.014 0.000 0.914 382 L HN 0.475 nan 8.230 nan 0.000 0.439 383 E N 0.373 120.400 120.200 -0.289 0.000 2.031 383 E HA -0.238 4.289 4.350 0.294 0.000 0.193 383 E C 1.630 178.022 176.600 -0.347 0.000 0.994 383 E CA 1.752 57.914 56.400 -0.397 0.000 0.800 383 E CB -0.261 29.003 29.700 -0.727 0.000 0.752 383 E HN 0.527 nan 8.360 nan 0.000 0.447 384 Y N -0.668 119.586 120.300 -0.077 0.000 2.462 384 Y HA 0.271 4.995 4.550 0.291 0.000 0.293 384 Y C 1.180 177.046 175.900 -0.057 0.000 1.195 384 Y CA -0.106 57.960 58.100 -0.056 0.000 1.276 384 Y CB 0.411 38.828 38.460 -0.073 0.000 1.082 384 Y HN 0.226 nan 8.280 nan 0.000 0.514 385 G N 0.435 109.251 108.800 0.026 0.000 2.295 385 G HA2 -0.263 3.873 3.960 0.294 0.000 0.287 385 G HA3 -0.263 3.873 3.960 0.294 0.000 0.287 385 G C 0.602 175.493 174.900 -0.016 0.000 1.055 385 G CA 0.503 45.613 45.100 0.017 0.000 0.922 385 G HN 0.319 nan 8.290 nan 0.000 0.503 386 V N -1.202 118.653 119.914 -0.099 0.000 2.446 386 V HA 0.176 4.472 4.120 0.294 0.000 0.244 386 V C 1.234 177.164 176.094 -0.274 0.000 1.039 386 V CA 1.372 63.529 62.300 -0.239 0.000 1.045 386 V CB -0.329 31.251 31.823 -0.404 0.000 0.681 386 V HN 0.447 nan 8.190 nan 0.000 0.459 387 Y N -0.622 119.674 120.300 -0.007 0.000 2.567 387 Y HA 0.505 5.231 4.550 0.294 0.000 0.333 387 Y C 0.836 176.723 175.900 -0.023 0.000 1.106 387 Y CA -1.729 56.356 58.100 -0.025 0.000 1.157 387 Y CB 0.779 39.211 38.460 -0.047 0.000 1.277 387 Y HN -0.109 nan 8.280 nan 0.000 0.490 388 D N -0.778 119.713 120.400 0.153 0.000 2.479 388 D HA 0.099 4.915 4.640 0.294 0.000 0.221 388 D C -0.208 176.105 176.300 0.020 0.000 1.104 388 D CA 0.553 54.606 54.000 0.089 0.000 0.849 388 D CB 0.721 41.589 40.800 0.114 0.000 1.072 388 D HN 0.416 nan 8.370 nan 0.000 0.502 389 S N -1.471 114.179 115.700 -0.084 0.000 2.596 389 S HA 0.244 4.890 4.470 0.294 0.000 0.270 389 S C 0.825 175.209 174.600 -0.360 0.000 1.155 389 S CA -0.178 57.832 58.200 -0.317 0.000 0.827 389 S CB 1.280 64.059 63.200 -0.701 0.000 1.130 389 S HN -0.080 nan 8.310 nan 0.000 0.467 390 T N -1.524 112.787 114.554 -0.405 0.000 3.163 390 T HA 0.212 4.738 4.350 0.294 0.000 0.260 390 T C 1.427 175.816 174.700 -0.518 0.000 1.156 390 T CA 0.818 62.729 62.100 -0.316 0.000 1.072 390 T CB -0.443 68.353 68.868 -0.121 0.000 0.937 390 T HN 1.058 nan 8.240 nan 0.000 0.528 391 A N 1.020 123.351 122.820 -0.814 0.000 2.252 391 A HA 0.341 4.838 4.320 0.294 0.000 0.213 391 A C 1.217 178.436 177.584 -0.608 0.000 1.188 391 A CA -0.185 51.189 52.037 -1.105 0.000 0.863 391 A CB -0.478 17.832 19.000 -1.149 0.000 0.893 391 A HN 0.458 nan 8.150 nan 0.000 0.495 392 T N 2.759 117.046 114.554 -0.444 0.000 2.765 392 T HA 0.024 4.550 4.350 0.294 0.000 0.275 392 T C 0.312 174.798 174.700 -0.357 0.000 1.007 392 T CA 0.510 62.418 62.100 -0.320 0.000 1.175 392 T CB -0.127 68.540 68.868 -0.334 0.000 0.993 392 T HN 0.173 nan 8.240 nan 0.000 0.510 393 I N 4.843 125.273 120.570 -0.234 0.000 2.494 393 I HA 0.114 4.460 4.170 0.294 0.000 0.289 393 I C 0.671 176.606 176.117 -0.303 0.000 1.106 393 I CA 0.270 61.455 61.300 -0.193 0.000 1.369 393 I CB -0.142 37.822 38.000 -0.060 0.000 1.410 393 I HN 0.365 nan 8.210 nan 0.000 0.523 394 V N 8.146 127.848 119.914 -0.353 0.000 3.093 394 V HA 0.451 4.748 4.120 0.294 0.000 0.320 394 V C -0.570 175.330 176.094 -0.325 0.000 1.093 394 V CA -0.602 61.391 62.300 -0.511 0.000 1.016 394 V CB 2.125 33.707 31.823 -0.402 0.000 1.096 394 V HN 0.800 nan 8.190 nan 0.000 0.452 395 H N 1.817 120.868 119.070 -0.032 0.000 2.587 395 H HA 0.434 4.983 4.556 -0.011 0.000 0.325 395 H C -1.327 173.989 175.328 -0.021 0.000 1.012 395 H CA -0.537 55.497 56.048 -0.024 0.000 1.213 395 H CB 1.338 31.073 29.762 -0.045 0.000 1.431 395 H HN 0.553 nan 8.280 nan 0.000 0.492 396 D N 3.510 124.006 120.400 0.160 0.000 2.622 396 D HA 0.063 4.879 4.640 0.294 0.000 0.262 396 D C -0.460 175.958 176.300 0.196 0.000 1.189 396 D CA -0.553 53.544 54.000 0.160 0.000 0.985 396 D CB 0.270 41.176 40.800 0.178 0.000 0.994 396 D HN 0.722 nan 8.370 nan 0.000 0.513 397 E N 0.396 120.647 120.200 0.084 0.000 2.320 397 E HA 0.611 5.137 4.350 0.294 0.000 0.264 397 E C -2.664 173.723 176.600 -0.355 0.000 0.923 397 E CA -2.624 53.706 56.400 -0.116 0.000 0.796 397 E CB 1.058 30.706 29.700 -0.087 0.000 1.262 397 E HN -0.075 nan 8.360 nan 0.000 0.428 398 P HA -0.094 nan 4.420 nan 0.000 0.261 398 P C -1.565 175.651 177.300 -0.140 0.000 1.165 398 P CA 0.823 63.526 63.100 -0.662 0.000 0.759 398 P CB -0.142 31.252 31.700 -0.509 0.000 0.772 399 Y N 2.578 122.751 120.300 -0.212 0.000 2.480 399 Y HA 0.354 5.087 4.550 0.305 0.000 0.329 399 Y C -1.108 174.670 175.900 -0.203 0.000 1.127 399 Y CA -0.908 57.089 58.100 -0.171 0.000 1.037 399 Y CB 1.506 39.885 38.460 -0.135 0.000 1.320 399 Y HN 0.235 nan 8.280 nan 0.000 0.446 400 N N 3.143 121.409 118.700 -0.723 0.000 2.417 400 N HA 0.253 5.169 4.740 0.294 0.000 0.300 400 N C -1.487 173.603 175.510 -0.700 0.000 1.102 400 N CA -0.549 52.172 53.050 -0.548 0.000 0.886 400 N CB 0.985 39.270 38.487 -0.337 0.000 1.203 400 N HN 0.566 nan 8.380 nan 0.000 0.496 401 Y N 1.113 121.227 120.300 -0.311 0.000 2.729 401 Y HA 0.041 4.771 4.550 0.301 0.000 0.331 401 Y C -1.494 174.211 175.900 -0.326 0.000 1.208 401 Y CA -0.734 57.228 58.100 -0.229 0.000 1.521 401 Y CB -0.190 38.230 38.460 -0.068 0.000 1.233 401 Y HN 0.322 nan 8.280 nan 0.000 0.539 402 P HA -0.057 nan 4.420 nan 0.000 0.261 402 P C 0.578 177.791 177.300 -0.145 0.000 1.173 402 P CA 1.558 64.451 63.100 -0.344 0.000 0.760 402 P CB 0.364 31.708 31.700 -0.592 0.000 0.783 403 G N 1.151 109.888 108.800 -0.104 0.000 2.198 403 G HA2 -0.189 3.947 3.960 0.294 0.000 0.257 403 G HA3 -0.189 3.947 3.960 0.294 0.000 0.257 403 G C 0.198 175.085 174.900 -0.022 0.000 1.042 403 G CA 0.305 45.383 45.100 -0.037 0.000 0.791 403 G HN 0.794 nan 8.290 nan 0.000 0.502 404 T N -1.345 113.184 114.554 -0.042 0.000 2.821 404 T HA 0.523 5.049 4.350 0.294 0.000 0.306 404 T C 0.311 174.987 174.700 -0.040 0.000 1.313 404 T CA -0.324 61.764 62.100 -0.020 0.000 1.012 404 T CB 1.057 69.935 68.868 0.017 0.000 1.298 404 T HN -0.002 nan 8.240 nan 0.000 0.502 405 N N 0.950 119.636 118.700 -0.024 0.000 2.230 405 N HA 0.118 5.035 4.740 0.294 0.000 0.202 405 N C -0.288 175.214 175.510 -0.014 0.000 1.119 405 N CA 0.172 53.203 53.050 -0.031 0.000 0.851 405 N CB 0.595 39.069 38.487 -0.020 0.000 0.990 405 N HN 0.490 nan 8.380 nan 0.000 0.497 406 T N 2.911 117.480 114.554 0.025 0.000 2.749 406 T HA 0.283 4.809 4.350 0.294 0.000 0.295 406 T C -2.505 172.225 174.700 0.050 0.000 0.936 406 T CA -1.239 60.903 62.100 0.070 0.000 1.060 406 T CB 1.701 70.635 68.868 0.109 0.000 0.904 406 T HN 0.022 nan 8.240 nan 0.000 0.500 407 P HA 0.239 nan 4.420 nan 0.000 0.275 407 P C -0.638 176.410 177.300 -0.421 0.000 1.227 407 P CA -0.582 62.288 63.100 -0.383 0.000 0.781 407 P CB 0.502 31.770 31.700 -0.720 0.000 0.906 408 V N 4.613 124.288 119.914 -0.397 0.000 2.372 408 V HA 0.118 4.414 4.120 0.294 0.000 0.261 408 V C -0.082 175.921 176.094 -0.151 0.000 1.055 408 V CA -0.051 62.055 62.300 -0.323 0.000 0.930 408 V CB -1.406 30.210 31.823 -0.346 0.000 1.031 408 V HN 0.424 nan 8.190 nan 0.000 0.479 409 Y N 3.451 123.800 120.300 0.081 0.000 2.301 409 Y HA 0.329 5.056 4.550 0.294 0.000 0.325 409 Y C 1.110 176.993 175.900 -0.029 0.000 1.203 409 Y CA -0.468 57.649 58.100 0.027 0.000 1.255 409 Y CB 0.862 39.340 38.460 0.030 0.000 1.232 409 Y HN 0.519 nan 8.280 nan 0.000 0.501 410 N N 2.425 121.120 118.700 -0.008 0.000 2.408 410 N HA -0.050 4.866 4.740 0.294 0.000 0.260 410 N C 1.042 176.534 175.510 -0.031 0.000 1.242 410 N CA -0.360 52.637 53.050 -0.089 0.000 0.959 410 N CB 0.464 38.736 38.487 -0.360 0.000 1.201 410 N HN 0.914 nan 8.380 nan 0.000 0.511 411 W N 1.225 122.512 121.300 -0.021 0.000 2.342 411 W HA -0.132 4.704 4.660 0.292 0.000 0.297 411 W C 0.331 176.877 176.519 0.044 0.000 1.213 411 W CA 1.247 58.627 57.345 0.058 0.000 1.251 411 W CB -0.551 28.997 29.460 0.147 0.000 1.136 411 W HN 0.456 nan 8.180 nan 0.000 0.526 412 D N -0.105 119.679 120.400 -1.027 0.000 2.328 412 D HA -0.062 4.755 4.640 0.294 0.000 0.221 412 D C 1.116 177.104 176.300 -0.520 0.000 1.072 412 D CA 0.048 53.440 54.000 -1.013 0.000 0.850 412 D CB -0.458 39.474 40.800 -1.448 0.000 0.922 412 D HN -0.072 nan 8.370 nan 0.000 0.516 413 R N -1.027 119.230 120.500 -0.405 0.000 4.023 413 R HA -0.120 4.396 4.340 0.294 0.000 0.368 413 R C 0.829 176.850 176.300 -0.464 0.000 1.187 413 R CA 1.083 56.987 56.100 -0.325 0.000 1.089 413 R CB -2.432 27.731 30.300 -0.230 0.000 1.574 413 R HN 0.475 nan 8.270 nan 0.000 0.564 414 G N -1.154 107.306 108.800 -0.568 0.000 2.557 414 G HA2 0.601 4.737 3.960 0.294 0.000 0.302 414 G HA3 0.601 4.737 3.960 0.294 0.000 0.302 414 G C -1.069 173.350 174.900 -0.801 0.000 1.311 414 G CA -0.499 44.310 45.100 -0.486 0.000 1.030 414 G HN 0.094 nan 8.290 nan 0.000 0.509 415 Y N -1.137 119.145 120.300 -0.031 0.000 2.361 415 Y HA 0.352 5.077 4.550 0.292 0.000 0.328 415 Y C 0.054 176.067 175.900 0.189 0.000 1.044 415 Y CA -0.837 57.260 58.100 -0.005 0.000 1.085 415 Y CB 2.040 40.516 38.460 0.028 0.000 1.194 415 Y HN 0.335 nan 8.280 nan 0.000 0.438 416 F N 1.143 121.191 119.950 0.164 0.000 2.456 416 F HA 0.206 4.900 4.527 0.279 0.000 0.298 416 F C 1.665 177.539 175.800 0.125 0.000 1.104 416 F CA 0.896 58.979 58.000 0.138 0.000 1.435 416 F CB -0.616 38.488 39.000 0.174 0.000 1.078 416 F HN 0.815 nan 8.300 nan 0.000 0.546 417 G N 0.355 109.344 108.800 0.315 0.000 2.488 417 G HA2 -0.270 3.866 3.960 0.294 0.000 0.237 417 G HA3 -0.270 3.866 3.960 0.294 0.000 0.237 417 G C -0.253 174.755 174.900 0.179 0.000 1.209 417 G CA -0.450 44.766 45.100 0.193 0.000 0.929 417 G HN 0.167 nan 8.290 nan 0.000 0.578 418 N N 1.929 120.705 118.700 0.126 0.000 2.416 418 N HA 0.516 5.432 4.740 0.294 0.000 0.265 418 N C 0.399 175.953 175.510 0.074 0.000 1.195 418 N CA 0.902 54.022 53.050 0.115 0.000 0.943 418 N CB -0.102 38.433 38.487 0.080 0.000 1.115 418 N HN 0.862 nan 8.380 nan 0.000 0.481 419 I N -2.382 118.231 120.570 0.072 0.000 3.074 419 I HA 0.572 4.918 4.170 0.294 0.000 0.310 419 I C 0.392 176.486 176.117 -0.039 0.000 1.153 419 I CA -1.194 60.139 61.300 0.054 0.000 0.993 419 I CB 1.926 40.072 38.000 0.243 0.000 1.237 419 I HN 0.194 nan 8.210 nan 0.000 0.443 420 T N 0.495 115.006 114.554 -0.072 0.000 2.860 420 T HA 0.202 4.728 4.350 0.294 0.000 0.299 420 T C 0.912 175.498 174.700 -0.190 0.000 1.045 420 T CA -0.545 61.427 62.100 -0.214 0.000 1.071 420 T CB 1.418 70.089 68.868 -0.328 0.000 0.985 420 T HN 0.679 nan 8.240 nan 0.000 0.537 421 L N 1.242 122.259 121.223 -0.343 0.000 1.971 421 L HA -0.142 4.374 4.340 0.294 0.000 0.215 421 L C 2.989 179.676 176.870 -0.305 0.000 1.072 421 L CA 2.406 57.009 54.840 -0.395 0.000 0.758 421 L CB -1.214 40.554 42.059 -0.486 0.000 0.889 421 L HN 1.020 nan 8.230 nan 0.000 0.433 422 Q N -1.892 117.799 119.800 -0.182 0.000 2.062 422 Q HA -0.346 4.170 4.340 0.294 0.000 0.209 422 Q C 2.324 178.325 176.000 0.002 0.000 0.996 422 Q CA 2.634 58.407 55.803 -0.049 0.000 0.859 422 Q CB -0.654 28.211 28.738 0.212 0.000 0.920 422 Q HN 0.614 nan 8.270 nan 0.000 0.415 423 Y N 0.117 120.395 120.300 -0.037 0.000 2.274 423 Y HA -0.166 4.556 4.550 0.286 0.000 0.290 423 Y C 2.034 177.939 175.900 0.009 0.000 1.145 423 Y CA 1.290 59.392 58.100 0.002 0.000 1.203 423 Y CB -0.595 37.880 38.460 0.025 0.000 0.984 423 Y HN 0.315 nan 8.280 nan 0.000 0.533 424 A N -0.104 122.704 122.820 -0.021 0.000 1.845 424 A HA -0.214 4.282 4.320 0.294 0.000 0.215 424 A C 2.178 179.682 177.584 -0.133 0.000 1.195 424 A CA 1.850 53.848 52.037 -0.064 0.000 0.616 424 A CB -1.299 17.654 19.000 -0.078 0.000 0.832 424 A HN 0.486 nan 8.150 nan 0.000 0.443 425 L N -0.044 121.003 121.223 -0.293 0.000 2.083 425 L HA -0.206 4.310 4.340 0.294 0.000 0.209 425 L C 2.604 179.390 176.870 -0.140 0.000 1.083 425 L CA 2.693 57.373 54.840 -0.267 0.000 0.752 425 L CB -0.680 41.102 42.059 -0.462 0.000 0.899 425 L HN 0.659 nan 8.230 nan 0.000 0.433 426 Q N -1.427 118.280 119.800 -0.155 0.000 2.046 426 Q HA -0.220 4.296 4.340 0.294 0.000 0.200 426 Q C 1.845 177.766 176.000 -0.131 0.000 0.975 426 Q CA 1.490 57.219 55.803 -0.122 0.000 0.836 426 Q CB -0.107 28.576 28.738 -0.092 0.000 0.896 426 Q HN 0.523 nan 8.270 nan 0.000 0.428 427 Q N 0.158 119.832 119.800 -0.210 0.000 2.451 427 Q HA 0.039 4.555 4.340 0.294 0.000 0.206 427 Q C 0.330 176.327 176.000 -0.006 0.000 0.947 427 Q CA 0.606 56.341 55.803 -0.113 0.000 0.937 427 Q CB 0.464 29.118 28.738 -0.139 0.000 1.025 427 Q HN 0.395 nan 8.270 nan 0.000 0.511 428 S N 1.251 116.941 115.700 -0.016 0.000 3.697 428 S HA -0.125 4.521 4.470 0.294 0.000 0.388 428 S C -0.414 174.238 174.600 0.086 0.000 0.941 428 S CA -0.016 58.212 58.200 0.046 0.000 1.247 428 S CB -0.484 62.736 63.200 0.033 0.000 0.904 428 S HN 0.231 nan 8.310 nan 0.000 0.518 429 R N 1.759 122.295 120.500 0.059 0.000 2.490 429 R HA 0.373 4.889 4.340 0.294 0.000 0.278 429 R C 1.288 177.635 176.300 0.078 0.000 1.069 429 R CA -0.629 55.487 56.100 0.028 0.000 1.080 429 R CB 0.203 30.486 30.300 -0.027 0.000 1.030 429 R HN 0.405 nan 8.270 nan 0.000 0.491 430 N N 0.521 119.255 118.700 0.056 0.000 2.368 430 N HA -0.058 4.858 4.740 0.294 0.000 0.178 430 N C 1.712 177.234 175.510 0.020 0.000 1.021 430 N CA 0.614 53.703 53.050 0.065 0.000 0.875 430 N CB -0.147 38.391 38.487 0.085 0.000 1.020 430 N HN 0.165 nan 8.380 nan 0.000 0.433 431 V N 3.283 123.201 119.914 0.006 0.000 2.231 431 V HA -0.187 4.109 4.120 0.294 0.000 0.248 431 V C -0.688 175.315 176.094 -0.151 0.000 1.054 431 V CA 2.075 64.337 62.300 -0.064 0.000 1.015 431 V CB -1.607 30.219 31.823 0.005 0.000 0.638 431 V HN 0.268 nan 8.190 nan 0.000 0.444 432 P HA -0.189 nan 4.420 nan 0.000 0.218 432 P C 1.575 178.880 177.300 0.009 0.000 1.148 432 P CA 2.288 65.377 63.100 -0.019 0.000 0.822 432 P CB -0.129 31.615 31.700 0.073 0.000 0.784 433 A N 0.063 122.889 122.820 0.010 0.000 1.858 433 A HA -0.135 4.361 4.320 0.294 0.000 0.216 433 A C 2.485 179.998 177.584 -0.118 0.000 1.190 433 A CA 2.175 54.114 52.037 -0.162 0.000 0.617 433 A CB -1.641 17.316 19.000 -0.072 0.000 0.827 433 A HN 0.067 nan 8.150 nan 0.000 0.443 434 V N 0.177 120.062 119.914 -0.049 0.000 2.343 434 V HA -0.267 4.029 4.120 0.294 0.000 0.247 434 V C 2.535 178.635 176.094 0.010 0.000 1.051 434 V CA 2.286 64.605 62.300 0.031 0.000 1.036 434 V CB -0.854 30.980 31.823 0.019 0.000 0.654 434 V HN 0.783 nan 8.190 nan 0.000 0.451 435 E N 0.182 120.268 120.200 -0.189 0.000 2.118 435 E HA -0.235 4.291 4.350 0.294 0.000 0.195 435 E C 2.188 178.755 176.600 -0.054 0.000 0.992 435 E CA 1.872 58.129 56.400 -0.237 0.000 0.804 435 E CB -0.130 29.247 29.700 -0.538 0.000 0.741 435 E HN 0.623 nan 8.360 nan 0.000 0.458 436 T N 1.461 115.993 114.554 -0.036 0.000 2.746 436 T HA -0.166 4.360 4.350 0.294 0.000 0.267 436 T C 1.727 176.409 174.700 -0.031 0.000 1.039 436 T CA 1.120 63.211 62.100 -0.015 0.000 1.142 436 T CB -0.256 68.611 68.868 -0.002 0.000 0.866 436 T HN 0.140 nan 8.240 nan 0.000 0.444 437 L N 1.919 123.151 121.223 0.015 0.000 2.131 437 L HA 0.013 4.529 4.340 0.294 0.000 0.210 437 L C 1.981 178.986 176.870 0.225 0.000 1.092 437 L CA 1.644 56.546 54.840 0.103 0.000 0.759 437 L CB -0.871 41.294 42.059 0.175 0.000 0.903 437 L HN 0.283 nan 8.230 nan 0.000 0.435 438 N N -1.001 117.845 118.700 0.243 0.000 2.244 438 N HA -0.185 4.732 4.740 0.294 0.000 0.183 438 N C 1.675 177.255 175.510 0.116 0.000 1.016 438 N CA 0.814 54.008 53.050 0.239 0.000 0.866 438 N CB 0.081 38.590 38.487 0.037 0.000 0.980 438 N HN 0.433 nan 8.380 nan 0.000 0.430 439 K N 0.160 120.582 120.400 0.037 0.000 2.116 439 K HA 0.011 4.507 4.320 0.294 0.000 0.203 439 K C 2.010 178.581 176.600 -0.048 0.000 1.052 439 K CA 0.566 56.837 56.287 -0.026 0.000 0.952 439 K CB 0.205 32.648 32.500 -0.095 0.000 0.729 439 K HN 0.026 nan 8.250 nan 0.000 0.446 440 V N 0.751 120.637 119.914 -0.047 0.000 2.358 440 V HA -0.066 4.230 4.120 0.294 0.000 0.246 440 V C 0.998 177.078 176.094 -0.024 0.000 1.047 440 V CA 1.279 63.560 62.300 -0.031 0.000 1.035 440 V CB -0.906 30.909 31.823 -0.013 0.000 0.658 440 V HN 0.623 nan 8.190 nan 0.000 0.452 441 G N -1.244 107.568 108.800 0.020 0.000 2.788 441 G HA2 -0.136 4.000 3.960 0.294 0.000 0.686 441 G HA3 -0.136 4.000 3.960 0.294 0.000 0.686 441 G C -0.063 174.822 174.900 -0.025 0.000 1.147 441 G CA -0.186 44.925 45.100 0.018 0.000 0.755 441 G HN 0.153 nan 8.290 nan 0.000 0.634 442 L N 1.117 122.296 121.223 -0.073 0.000 2.017 442 L HA -0.116 4.400 4.340 0.294 0.000 0.208 442 L C 2.855 179.665 176.870 -0.099 0.000 1.073 442 L CA 2.072 56.817 54.840 -0.158 0.000 0.745 442 L CB -0.451 41.428 42.059 -0.300 0.000 0.894 442 L HN 0.766 nan 8.230 nan 0.000 0.432 443 N N -0.462 118.187 118.700 -0.086 0.000 2.069 443 N HA -0.219 4.697 4.740 0.294 0.000 0.191 443 N C 2.045 177.521 175.510 -0.056 0.000 1.031 443 N CA 0.977 53.986 53.050 -0.068 0.000 0.852 443 N CB -0.040 38.406 38.487 -0.068 0.000 1.018 443 N HN 0.227 nan 8.380 nan 0.000 0.423 444 R N 0.726 121.172 120.500 -0.090 0.000 2.081 444 R HA -0.091 4.425 4.340 0.294 0.000 0.235 444 R C 2.161 178.479 176.300 0.029 0.000 1.131 444 R CA 1.343 57.354 56.100 -0.148 0.000 0.960 444 R CB -0.146 29.981 30.300 -0.290 0.000 0.856 444 R HN 0.191 nan 8.270 nan 0.000 0.436 445 A N 0.838 123.691 122.820 0.056 0.000 1.930 445 A HA -0.172 4.325 4.320 0.294 0.000 0.217 445 A C 2.020 179.703 177.584 0.165 0.000 1.175 445 A CA 1.329 53.448 52.037 0.137 0.000 0.627 445 A CB -0.347 18.695 19.000 0.069 0.000 0.815 445 A HN 0.268 nan 8.150 nan 0.000 0.443 446 K N -0.694 119.758 120.400 0.087 0.000 2.026 446 K HA -0.144 4.352 4.320 0.294 0.000 0.208 446 K C 2.000 178.645 176.600 0.075 0.000 1.048 446 K CA 1.891 58.227 56.287 0.083 0.000 0.929 446 K CB -0.319 32.200 32.500 0.033 0.000 0.713 446 K HN 0.467 nan 8.250 nan 0.000 0.439 447 T N 0.654 115.253 114.554 0.074 0.000 2.788 447 T HA -0.162 4.364 4.350 0.294 0.000 0.268 447 T C 1.416 176.181 174.700 0.108 0.000 1.044 447 T CA 1.411 63.551 62.100 0.067 0.000 1.139 447 T CB -0.350 68.554 68.868 0.060 0.000 0.867 447 T HN 0.264 nan 8.240 nan 0.000 0.454 448 F N 1.428 121.419 119.950 0.068 0.000 2.102 448 F HA 0.003 4.709 4.527 0.299 0.000 0.298 448 F C 1.977 177.750 175.800 -0.045 0.000 1.105 448 F CA 1.101 59.132 58.000 0.052 0.000 1.239 448 F CB -0.297 38.772 39.000 0.115 0.000 0.991 448 F HN 0.022 nan 8.300 nan 0.000 0.474 449 L N 0.168 121.443 121.223 0.087 0.000 2.079 449 L HA -0.289 4.227 4.340 0.294 0.000 0.210 449 L C 1.975 178.717 176.870 -0.213 0.000 1.081 449 L CA 1.958 56.763 54.840 -0.059 0.000 0.752 449 L CB -0.984 41.098 42.059 0.037 0.000 0.896 449 L HN 0.247 nan 8.230 nan 0.000 0.433 450 N N -0.234 118.367 118.700 -0.164 0.000 2.104 450 N HA -0.158 4.758 4.740 0.294 0.000 0.190 450 N C 1.838 177.149 175.510 -0.331 0.000 1.024 450 N CA 0.992 53.919 53.050 -0.205 0.000 0.853 450 N CB -0.321 38.096 38.487 -0.116 0.000 1.008 450 N HN 0.379 nan 8.380 nan 0.000 0.424 451 G N 0.431 109.016 108.800 -0.359 0.000 2.559 451 G HA2 -0.110 4.027 3.960 0.294 0.000 0.216 451 G HA3 -0.110 4.027 3.960 0.294 0.000 0.216 451 G C 1.074 175.556 174.900 -0.697 0.000 1.126 451 G CA 0.372 45.205 45.100 -0.446 0.000 0.778 451 G HN 0.212 nan 8.290 nan 0.000 0.543 452 L N -0.071 120.695 121.223 -0.762 0.000 2.910 452 L HA 0.331 4.847 4.340 0.294 0.000 0.252 452 L C 1.678 177.947 176.870 -1.001 0.000 1.195 452 L CA 0.240 54.551 54.840 -0.882 0.000 1.003 452 L CB 0.388 42.115 42.059 -0.554 0.000 1.328 452 L HN 0.269 nan 8.230 nan 0.000 0.540 453 G N 1.064 109.256 108.800 -1.014 0.000 2.143 453 G HA2 -0.271 3.865 3.960 0.294 0.000 0.248 453 G HA3 -0.271 3.865 3.960 0.294 0.000 0.248 453 G C 0.031 174.745 174.900 -0.310 0.000 0.991 453 G CA -0.019 44.720 45.100 -0.602 0.000 0.689 453 G HN 0.318 nan 8.290 nan 0.000 0.522 454 I N 0.389 120.772 120.570 -0.312 0.000 2.465 454 I HA 0.558 4.904 4.170 0.294 0.000 0.291 454 I C -0.705 175.255 176.117 -0.260 0.000 1.014 454 I CA -0.850 60.289 61.300 -0.269 0.000 1.093 454 I CB 1.992 39.843 38.000 -0.249 0.000 1.267 454 I HN 0.027 nan 8.210 nan 0.000 0.431 455 D N 4.287 124.529 120.400 -0.263 0.000 2.547 455 D HA 0.519 5.335 4.640 0.294 0.000 0.231 455 D C -1.607 174.597 176.300 -0.161 0.000 1.099 455 D CA -0.262 53.660 54.000 -0.130 0.000 0.901 455 D CB 1.913 42.736 40.800 0.038 0.000 1.478 455 D HN 0.231 nan 8.370 nan 0.000 0.471 456 Y N 0.602 121.004 120.300 0.170 0.000 2.536 456 Y HA 0.336 5.062 4.550 0.293 0.000 0.347 456 Y C -1.291 174.461 175.900 -0.246 0.000 1.000 456 Y CA -1.609 56.492 58.100 0.001 0.000 1.051 456 Y CB 2.212 40.643 38.460 -0.049 0.000 1.259 456 Y HN 0.208 nan 8.280 nan 0.000 0.468 457 P HA -0.083 nan 4.420 nan 0.000 0.215 457 P C 0.172 177.370 177.300 -0.170 0.000 1.157 457 P CA 1.094 63.915 63.100 -0.465 0.000 0.859 457 P CB 0.580 31.947 31.700 -0.555 0.000 0.786 458 S N -1.081 114.541 115.700 -0.129 0.000 2.538 458 S HA 0.581 5.228 4.470 0.294 0.000 0.288 458 S C -0.884 173.498 174.600 -0.364 0.000 1.108 458 S CA -0.814 57.269 58.200 -0.196 0.000 0.971 458 S CB 0.666 63.813 63.200 -0.088 0.000 1.041 458 S HN -0.071 nan 8.310 nan 0.000 0.483 459 I N 4.953 125.212 120.570 -0.519 0.000 2.437 459 I HA 0.571 4.917 4.170 0.294 0.000 0.298 459 I C -0.733 174.841 176.117 -0.904 0.000 0.984 459 I CA -0.298 60.656 61.300 -0.577 0.000 1.214 459 I CB 0.637 38.476 38.000 -0.268 0.000 1.365 459 I HN 0.715 nan 8.210 nan 0.000 0.469 460 H N 5.228 124.114 119.070 -0.307 0.000 2.946 460 H HA 0.176 4.908 4.556 0.293 0.000 0.365 460 H C -0.459 174.728 175.328 -0.236 0.000 1.197 460 H CA -0.477 55.404 56.048 -0.278 0.000 1.131 460 H CB 1.082 30.738 29.762 -0.177 0.000 1.849 460 H HN 0.575 nan 8.280 nan 0.000 0.555 461 Y N 0.860 121.236 120.300 0.126 0.000 2.403 461 Y HA -0.249 4.479 4.550 0.296 0.000 0.291 461 Y C 2.702 178.742 175.900 0.234 0.000 1.143 461 Y CA 1.484 59.691 58.100 0.179 0.000 1.257 461 Y CB 0.110 38.738 38.460 0.281 0.000 0.984 461 Y HN 0.548 nan 8.280 nan 0.000 0.550 462 S N -0.454 115.383 115.700 0.228 0.000 2.447 462 S HA -0.193 4.453 4.470 0.294 0.000 0.233 462 S C 1.298 175.978 174.600 0.134 0.000 1.006 462 S CA 1.286 59.585 58.200 0.166 0.000 0.957 462 S CB -0.709 62.453 63.200 -0.063 0.000 0.773 462 S HN 0.546 nan 8.310 nan 0.000 0.507 463 N N 1.828 120.554 118.700 0.043 0.000 2.571 463 N HA 0.248 5.164 4.740 0.294 0.000 0.189 463 N C 1.607 177.164 175.510 0.077 0.000 1.154 463 N CA 0.573 53.608 53.050 -0.024 0.000 0.907 463 N CB -0.248 38.073 38.487 -0.276 0.000 0.977 463 N HN 0.609 nan 8.380 nan 0.000 0.449 464 A N 0.902 123.799 122.820 0.129 0.000 2.015 464 A HA -0.021 4.475 4.320 0.294 0.000 0.219 464 A C 1.612 179.269 177.584 0.122 0.000 1.163 464 A CA 0.848 52.955 52.037 0.116 0.000 0.646 464 A CB -0.443 18.638 19.000 0.134 0.000 0.806 464 A HN 0.496 nan 8.150 nan 0.000 0.448 465 I N -5.420 115.246 120.570 0.159 0.000 3.813 465 I HA 0.505 4.851 4.170 0.294 0.000 0.323 465 I C -0.120 176.100 176.117 0.172 0.000 1.536 465 I CA -0.245 61.154 61.300 0.164 0.000 1.083 465 I CB 0.601 38.703 38.000 0.170 0.000 1.265 465 I HN -0.014 nan 8.210 nan 0.000 0.507 466 S N 0.437 116.240 115.700 0.172 0.000 2.548 466 S HA 0.335 4.981 4.470 0.294 0.000 0.278 466 S C 0.437 175.164 174.600 0.211 0.000 1.150 466 S CA 0.008 58.312 58.200 0.175 0.000 0.907 466 S CB 1.700 64.975 63.200 0.125 0.000 1.108 466 S HN 0.378 nan 8.310 nan 0.000 0.459 467 S N 2.733 118.607 115.700 0.290 0.000 2.634 467 S HA 0.174 4.820 4.470 0.294 0.000 0.221 467 S C 0.310 175.123 174.600 0.355 0.000 0.952 467 S CA -0.217 58.222 58.200 0.399 0.000 0.930 467 S CB -0.513 62.931 63.200 0.406 0.000 0.780 467 S HN 0.588 nan 8.310 nan 0.000 0.498 468 N N 2.344 121.167 118.700 0.204 0.000 2.447 468 N HA 0.281 5.197 4.740 0.294 0.000 0.263 468 N C -0.346 175.234 175.510 0.117 0.000 1.226 468 N CA 0.673 53.808 53.050 0.143 0.000 0.906 468 N CB 0.849 39.383 38.487 0.079 0.000 1.060 468 N HN 0.396 nan 8.380 nan 0.000 0.468 469 T N 0.071 114.716 114.554 0.153 0.000 2.838 469 T HA 0.390 4.916 4.350 0.294 0.000 0.292 469 T C 1.175 175.929 174.700 0.090 0.000 1.113 469 T CA -0.018 62.178 62.100 0.161 0.000 1.008 469 T CB 0.622 69.694 68.868 0.341 0.000 1.259 469 T HN 0.577 nan 8.240 nan 0.000 0.520 470 T N -0.668 113.919 114.554 0.054 0.000 2.939 470 T HA 0.200 4.726 4.350 0.294 0.000 0.254 470 T C 1.235 175.956 174.700 0.036 0.000 1.041 470 T CA 0.463 62.575 62.100 0.021 0.000 1.142 470 T CB -0.082 68.779 68.868 -0.011 0.000 0.874 470 T HN 0.470 nan 8.240 nan 0.000 0.452 471 E N 2.060 122.287 120.200 0.045 0.000 2.045 471 E HA 0.083 4.609 4.350 0.294 0.000 0.195 471 E C 1.815 178.505 176.600 0.151 0.000 0.953 471 E CA 1.569 58.032 56.400 0.104 0.000 0.859 471 E CB -0.649 29.147 29.700 0.160 0.000 0.854 471 E HN 0.672 nan 8.360 nan 0.000 0.471 472 S N 0.521 116.363 115.700 0.235 0.000 3.257 472 S HA -0.293 4.353 4.470 0.294 0.000 0.300 472 S C 0.755 175.420 174.600 0.107 0.000 1.275 472 S CA 1.528 59.831 58.200 0.172 0.000 1.023 472 S CB -2.171 61.104 63.200 0.124 0.000 1.180 472 S HN 0.223 nan 8.310 nan 0.000 0.660 473 D N 2.178 122.652 120.400 0.125 0.000 2.123 473 D HA -0.062 4.754 4.640 0.294 0.000 0.196 473 D C 1.854 178.168 176.300 0.022 0.000 0.992 473 D CA 1.971 56.013 54.000 0.070 0.000 0.833 473 D CB 0.078 40.928 40.800 0.083 0.000 0.954 473 D HN 0.878 nan 8.370 nan 0.000 0.455 474 K N -0.376 120.019 120.400 -0.009 0.000 4.355 474 K HA 0.146 4.642 4.320 0.294 0.000 0.265 474 K C 1.327 177.834 176.600 -0.155 0.000 1.289 474 K CA -0.235 55.992 56.287 -0.101 0.000 1.755 474 K CB -0.518 31.889 32.500 -0.156 0.000 2.770 474 K HN -0.003 nan 8.250 nan 0.000 0.626 475 K N 0.201 120.401 120.400 -0.334 0.000 2.393 475 K HA 0.154 4.650 4.320 0.294 0.000 0.193 475 K C -0.155 176.273 176.600 -0.286 0.000 1.026 475 K CA -0.165 55.932 56.287 -0.317 0.000 1.064 475 K CB -0.304 31.981 32.500 -0.360 0.000 0.833 475 K HN 0.178 nan 8.250 nan 0.000 0.521 476 Y N 1.741 122.005 120.300 -0.060 0.000 2.377 476 Y HA 0.296 5.022 4.550 0.293 0.000 0.330 476 Y C 1.344 177.202 175.900 -0.070 0.000 1.108 476 Y CA 0.733 58.787 58.100 -0.076 0.000 1.308 476 Y CB 1.085 39.549 38.460 0.007 0.000 1.216 476 Y HN 0.421 nan 8.280 nan 0.000 0.518 477 G N 1.308 110.094 108.800 -0.023 0.000 2.512 477 G HA2 0.158 4.295 3.960 0.294 0.000 0.210 477 G HA3 0.158 4.295 3.960 0.294 0.000 0.210 477 G C -1.382 173.464 174.900 -0.090 0.000 1.295 477 G CA -0.581 44.520 45.100 0.001 0.000 0.934 477 G HN 1.115 nan 8.290 nan 0.000 0.554 478 A N -0.566 122.245 122.820 -0.014 0.000 2.374 478 A HA 0.992 5.489 4.320 0.294 0.000 0.305 478 A C 0.131 177.582 177.584 -0.222 0.000 1.053 478 A CA 0.867 52.789 52.037 -0.191 0.000 0.726 478 A CB 1.513 20.349 19.000 -0.273 0.000 1.229 478 A HN 2.385 nan 8.150 nan 0.000 0.431 479 S N 0.594 116.125 115.700 -0.282 0.000 2.638 479 S HA 0.572 5.218 4.470 0.294 0.000 0.302 479 S C 1.184 175.597 174.600 -0.311 0.000 1.096 479 S CA 0.122 58.252 58.200 -0.115 0.000 0.953 479 S CB 1.345 64.538 63.200 -0.011 0.000 1.107 479 S HN 1.722 nan 8.310 nan 0.000 0.503 480 S N -0.039 115.705 115.700 0.073 0.000 2.402 480 S HA -0.260 4.386 4.470 0.294 0.000 0.233 480 S C 1.486 176.092 174.600 0.010 0.000 1.030 480 S CA 1.546 59.811 58.200 0.109 0.000 1.003 480 S CB -0.846 62.614 63.200 0.433 0.000 0.813 480 S HN 0.824 nan 8.310 nan 0.000 0.477 481 E N 1.353 121.572 120.200 0.032 0.000 2.051 481 E HA -0.175 4.351 4.350 0.294 0.000 0.192 481 E C 2.076 178.668 176.600 -0.014 0.000 0.991 481 E CA 1.177 57.600 56.400 0.039 0.000 0.799 481 E CB -0.113 29.630 29.700 0.072 0.000 0.748 481 E HN 0.640 nan 8.360 nan 0.000 0.449 482 K N -0.433 119.919 120.400 -0.080 0.000 2.103 482 K HA -0.043 4.453 4.320 0.294 0.000 0.204 482 K C 2.240 178.788 176.600 -0.087 0.000 1.052 482 K CA 1.034 57.276 56.287 -0.077 0.000 0.945 482 K CB -0.010 32.414 32.500 -0.128 0.000 0.722 482 K HN 0.177 nan 8.250 nan 0.000 0.443 483 M N 0.510 119.970 119.600 -0.233 0.000 2.132 483 M HA -0.080 4.576 4.480 0.294 0.000 0.263 483 M C 2.430 178.726 176.300 -0.007 0.000 1.065 483 M CA 1.355 56.532 55.300 -0.204 0.000 1.122 483 M CB -1.043 31.175 32.600 -0.636 0.000 1.365 483 M HN 0.132 nan 8.290 nan 0.000 0.411 484 A N 0.524 123.341 122.820 -0.005 0.000 1.883 484 A HA -0.059 4.437 4.320 0.294 0.000 0.217 484 A C 2.467 180.139 177.584 0.147 0.000 1.186 484 A CA 2.429 54.533 52.037 0.110 0.000 0.624 484 A CB -1.029 18.042 19.000 0.118 0.000 0.822 484 A HN 0.480 nan 8.150 nan 0.000 0.444 485 A N -0.316 122.567 122.820 0.105 0.000 1.902 485 A HA 0.155 4.651 4.320 0.294 0.000 0.217 485 A C 2.513 180.212 177.584 0.192 0.000 1.181 485 A CA 2.194 54.304 52.037 0.122 0.000 0.623 485 A CB -1.020 18.068 19.000 0.146 0.000 0.818 485 A HN 1.083 nan 8.150 nan 0.000 0.443 486 A N -1.496 121.427 122.820 0.172 0.000 1.877 486 A HA -0.069 4.427 4.320 0.294 0.000 0.216 486 A C 2.096 179.676 177.584 -0.008 0.000 1.186 486 A CA 1.602 53.680 52.037 0.068 0.000 0.620 486 A CB -0.780 18.257 19.000 0.062 0.000 0.822 486 A HN 0.548 nan 8.150 nan 0.000 0.443 487 Y N -0.115 120.187 120.300 0.004 0.000 2.314 487 Y HA 0.020 4.746 4.550 0.294 0.000 0.293 487 Y C 2.856 178.696 175.900 -0.099 0.000 1.129 487 Y CA 0.316 58.479 58.100 0.106 0.000 1.201 487 Y CB -0.650 38.032 38.460 0.370 0.000 0.999 487 Y HN 0.330 nan 8.280 nan 0.000 0.541 488 A N 0.131 123.028 122.820 0.128 0.000 1.986 488 A HA -0.225 4.271 4.320 0.294 0.000 0.220 488 A C 2.475 180.035 177.584 -0.039 0.000 1.171 488 A CA 1.876 53.951 52.037 0.063 0.000 0.640 488 A CB -1.139 17.924 19.000 0.107 0.000 0.811 488 A HN 0.411 nan 8.150 nan 0.000 0.451 489 A N -0.888 121.850 122.820 -0.136 0.000 1.877 489 A HA -0.037 4.459 4.320 0.294 0.000 0.216 489 A C 1.994 179.432 177.584 -0.242 0.000 1.186 489 A CA 1.424 53.336 52.037 -0.209 0.000 0.620 489 A CB -0.833 17.969 19.000 -0.329 0.000 0.822 489 A HN 0.539 nan 8.150 nan 0.000 0.443 490 F N 0.203 119.982 119.950 -0.285 0.000 2.161 490 F HA -0.206 4.498 4.527 0.295 0.000 0.300 490 F C 2.793 178.345 175.800 -0.413 0.000 1.089 490 F CA 0.808 58.561 58.000 -0.411 0.000 1.282 490 F CB -0.184 38.434 39.000 -0.637 0.000 1.010 490 F HN 0.293 nan 8.300 nan 0.000 0.485 491 A N 0.817 123.462 122.820 -0.292 0.000 1.969 491 A HA -0.201 4.295 4.320 0.294 0.000 0.218 491 A C 1.507 179.353 177.584 0.437 0.000 1.169 491 A CA 1.781 53.915 52.037 0.162 0.000 0.635 491 A CB -0.771 18.350 19.000 0.202 0.000 0.810 491 A HN 0.522 nan 8.150 nan 0.000 0.445 492 N N -1.958 116.874 118.700 0.220 0.000 2.238 492 N HA 0.338 5.254 4.740 0.294 0.000 0.222 492 N C 0.748 176.371 175.510 0.188 0.000 1.133 492 N CA 0.697 53.874 53.050 0.211 0.000 0.854 492 N CB 0.039 38.624 38.487 0.163 0.000 1.041 492 N HN 0.646 nan 8.380 nan 0.000 0.510 493 G N -1.078 107.845 108.800 0.205 0.000 2.136 493 G HA2 0.012 4.148 3.960 0.294 0.000 0.242 493 G HA3 0.012 4.148 3.960 0.294 0.000 0.242 493 G C 0.659 175.610 174.900 0.085 0.000 0.989 493 G CA 0.041 45.240 45.100 0.164 0.000 0.682 493 G HN 1.415 nan 8.290 nan 0.000 0.522 494 G N -1.941 106.878 108.800 0.033 0.000 2.226 494 G HA2 0.183 4.319 3.960 0.294 0.000 0.176 494 G HA3 0.183 4.319 3.960 0.294 0.000 0.176 494 G C -0.043 174.807 174.900 -0.084 0.000 1.042 494 G CA 0.444 45.520 45.100 -0.041 0.000 0.732 494 G HN 1.516 nan 8.290 nan 0.000 0.494 495 T N 0.284 114.786 114.554 -0.087 0.000 2.797 495 T HA 0.531 5.058 4.350 0.294 0.000 0.279 495 T C -0.664 173.903 174.700 -0.221 0.000 0.991 495 T CA -0.433 61.562 62.100 -0.176 0.000 0.979 495 T CB 1.927 70.666 68.868 -0.216 0.000 0.943 495 T HN 0.473 nan 8.240 nan 0.000 0.444 496 Y N 3.222 123.289 120.300 -0.389 0.000 2.320 496 Y HA 0.552 5.278 4.550 0.294 0.000 0.334 496 Y C -1.463 174.170 175.900 -0.444 0.000 1.055 496 Y CA -1.140 56.763 58.100 -0.328 0.000 1.143 496 Y CB 0.540 38.832 38.460 -0.279 0.000 1.193 496 Y HN 0.602 nan 8.280 nan 0.000 0.477 497 Y N 4.535 124.319 120.300 -0.860 0.000 2.429 497 Y HA 0.349 5.075 4.550 0.294 0.000 0.342 497 Y C -0.023 175.223 175.900 -1.091 0.000 1.004 497 Y CA -1.229 56.422 58.100 -0.748 0.000 1.075 497 Y CB 1.485 39.724 38.460 -0.368 0.000 1.214 497 Y HN 0.459 nan 8.280 nan 0.000 0.455 498 K N 4.603 124.694 120.400 -0.514 0.000 2.416 498 K HA 0.170 4.666 4.320 0.294 0.000 0.283 498 K C -2.557 173.922 176.600 -0.203 0.000 1.037 498 K CA -1.568 54.547 56.287 -0.287 0.000 0.995 498 K CB 0.400 32.856 32.500 -0.072 0.000 0.938 498 K HN 0.300 nan 8.250 nan 0.000 0.475 499 P HA -0.096 nan 4.420 nan 0.000 0.258 499 P C -0.792 176.317 177.300 -0.317 0.000 1.172 499 P CA 0.737 63.684 63.100 -0.254 0.000 0.762 499 P CB 0.389 31.965 31.700 -0.207 0.000 0.764 500 M N 3.777 123.154 119.600 -0.372 0.000 2.253 500 M HA 0.234 4.890 4.480 0.294 0.000 0.314 500 M C 0.104 176.187 176.300 -0.362 0.000 1.019 500 M CA -0.374 54.756 55.300 -0.284 0.000 0.932 500 M CB 1.474 33.996 32.600 -0.130 0.000 1.606 500 M HN 0.386 nan 8.290 nan 0.000 0.430 501 Y N 2.407 122.649 120.300 -0.096 0.000 2.498 501 Y HA 0.321 5.047 4.550 0.294 0.000 0.259 501 Y C 1.008 176.946 175.900 0.063 0.000 1.086 501 Y CA -0.197 57.869 58.100 -0.057 0.000 1.287 501 Y CB 0.531 38.811 38.460 -0.301 0.000 1.146 501 Y HN 0.566 nan 8.280 nan 0.000 0.523 502 I N -2.342 118.284 120.570 0.093 0.000 2.441 502 I HA 0.441 4.787 4.170 0.294 0.000 0.295 502 I C 0.589 176.791 176.117 0.142 0.000 0.994 502 I CA -0.707 60.633 61.300 0.067 0.000 1.144 502 I CB 1.888 39.817 38.000 -0.118 0.000 1.314 502 I HN -0.041 nan 8.210 nan 0.000 0.445 503 H N 5.422 124.599 119.070 0.178 0.000 2.460 503 H HA 0.423 5.155 4.556 0.293 0.000 0.297 503 H C -0.254 175.271 175.328 0.327 0.000 1.023 503 H CA 0.738 56.918 56.048 0.221 0.000 1.321 503 H CB 0.703 30.557 29.762 0.153 0.000 1.455 503 H HN 0.703 nan 8.280 nan 0.000 0.539 504 K N 0.578 121.058 120.400 0.132 0.000 2.561 504 K HA 0.423 4.919 4.320 0.294 0.000 0.254 504 K C -1.868 174.828 176.600 0.160 0.000 0.942 504 K CA -0.682 55.593 56.287 -0.020 0.000 0.818 504 K CB 2.040 34.321 32.500 -0.366 0.000 1.306 504 K HN 0.058 nan 8.250 nan 0.000 0.435 505 V N 1.143 121.088 119.914 0.051 0.000 2.495 505 V HA 0.747 5.043 4.120 0.294 0.000 0.298 505 V C -0.310 175.628 176.094 -0.260 0.000 1.031 505 V CA -0.850 61.388 62.300 -0.103 0.000 0.871 505 V CB 1.206 32.880 31.823 -0.247 0.000 0.988 505 V HN 0.465 nan 8.190 nan 0.000 0.432 506 V N 1.642 121.436 119.914 -0.200 0.000 2.409 506 V HA 0.703 4.999 4.120 0.294 0.000 0.291 506 V C -0.507 175.450 176.094 -0.227 0.000 1.020 506 V CA -0.511 61.697 62.300 -0.153 0.000 0.848 506 V CB 0.761 32.596 31.823 0.020 0.000 0.990 506 V HN 0.681 nan 8.190 nan 0.000 0.430 507 F N 3.171 123.104 119.950 -0.029 0.000 2.380 507 F HA 0.410 5.113 4.527 0.293 0.000 0.325 507 F C 2.135 177.896 175.800 -0.065 0.000 1.136 507 F CA 0.512 58.464 58.000 -0.080 0.000 1.171 507 F CB 1.640 40.561 39.000 -0.132 0.000 1.230 507 F HN 0.776 nan 8.300 nan 0.000 0.554 508 S N -0.196 115.575 115.700 0.117 0.000 2.407 508 S HA -0.292 4.354 4.470 0.294 0.000 0.235 508 S C 0.908 175.536 174.600 0.046 0.000 1.036 508 S CA 1.686 59.916 58.200 0.050 0.000 1.013 508 S CB -1.002 62.210 63.200 0.020 0.000 0.820 508 S HN 0.772 nan 8.310 nan 0.000 0.476 509 D N -0.043 120.389 120.400 0.054 0.000 2.434 509 D HA 0.445 5.261 4.640 0.294 0.000 0.232 509 D C 1.269 177.592 176.300 0.039 0.000 1.166 509 D CA 0.325 54.339 54.000 0.024 0.000 0.830 509 D CB -0.400 40.390 40.800 -0.016 0.000 0.960 509 D HN 0.498 nan 8.370 nan 0.000 0.497 510 G N -0.416 108.424 108.800 0.067 0.000 2.234 510 G HA2 -0.341 3.795 3.960 0.294 0.000 0.260 510 G HA3 -0.341 3.795 3.960 0.294 0.000 0.260 510 G C 0.603 175.552 174.900 0.081 0.000 0.987 510 G CA 0.262 45.397 45.100 0.059 0.000 0.625 510 G HN 0.450 nan 8.290 nan 0.000 0.532 511 S N 0.814 116.590 115.700 0.127 0.000 2.568 511 S HA 0.467 5.113 4.470 0.294 0.000 0.282 511 S C 0.232 174.989 174.600 0.261 0.000 1.338 511 S CA 0.712 59.011 58.200 0.166 0.000 1.045 511 S CB 1.297 64.564 63.200 0.111 0.000 0.873 511 S HN 0.924 nan 8.310 nan 0.000 0.516 512 E N 1.206 121.497 120.200 0.152 0.000 2.256 512 E HA 0.499 5.025 4.350 0.294 0.000 0.268 512 E C -1.255 175.360 176.600 0.025 0.000 0.877 512 E CA -1.021 55.417 56.400 0.064 0.000 0.757 512 E CB 1.249 30.932 29.700 -0.029 0.000 1.183 512 E HN 0.238 nan 8.360 nan 0.000 0.418 513 K N 3.295 123.669 120.400 -0.043 0.000 2.502 513 K HA 0.232 4.728 4.320 0.294 0.000 0.254 513 K C -1.431 174.913 176.600 -0.427 0.000 0.947 513 K CA -0.498 55.673 56.287 -0.193 0.000 0.834 513 K CB 1.866 34.299 32.500 -0.112 0.000 1.112 513 K HN 0.812 nan 8.250 nan 0.000 0.427 514 E N 3.840 123.789 120.200 -0.418 0.000 2.191 514 E HA 0.282 4.809 4.350 0.294 0.000 0.278 514 E C -1.210 175.128 176.600 -0.438 0.000 0.972 514 E CA -0.658 55.503 56.400 -0.398 0.000 0.804 514 E CB 0.739 30.280 29.700 -0.266 0.000 1.110 514 E HN 0.304 nan 8.360 nan 0.000 0.394 515 F N 2.963 122.864 119.950 -0.081 0.000 2.334 515 F HA 0.191 4.894 4.527 0.294 0.000 0.367 515 F C 0.457 176.276 175.800 0.031 0.000 1.115 515 F CA -0.732 57.266 58.000 -0.004 0.000 1.116 515 F CB 1.268 40.280 39.000 0.021 0.000 1.230 515 F HN 0.250 nan 8.300 nan 0.000 0.484 516 S N 1.789 117.581 115.700 0.154 0.000 2.537 516 S HA 0.423 5.069 4.470 0.294 0.000 0.275 516 S C -0.499 174.182 174.600 0.134 0.000 1.272 516 S CA -1.068 57.207 58.200 0.124 0.000 1.050 516 S CB 0.576 63.819 63.200 0.071 0.000 0.961 516 S HN 0.546 nan 8.310 nan 0.000 0.496 517 N N 1.616 120.380 118.700 0.108 0.000 2.462 517 N HA 0.448 5.364 4.740 0.294 0.000 0.242 517 N C -0.423 175.194 175.510 0.179 0.000 1.010 517 N CA -0.876 52.239 53.050 0.108 0.000 0.939 517 N CB 1.116 39.614 38.487 0.017 0.000 1.127 517 N HN 0.612 nan 8.380 nan 0.000 0.509 518 V N -0.893 119.128 119.914 0.180 0.000 2.547 518 V HA 0.968 5.264 4.120 0.294 0.000 0.299 518 V C 0.754 176.897 176.094 0.081 0.000 1.040 518 V CA -0.908 61.491 62.300 0.164 0.000 0.913 518 V CB 1.231 33.100 31.823 0.077 0.000 0.992 518 V HN 0.580 nan 8.190 nan 0.000 0.449 519 G N 2.081 110.814 108.800 -0.113 0.000 2.552 519 G HA2 0.715 4.851 3.960 0.294 0.000 0.324 519 G HA3 0.715 4.851 3.960 0.294 0.000 0.324 519 G C -0.639 174.081 174.900 -0.300 0.000 1.217 519 G CA -0.663 44.088 45.100 -0.582 0.000 0.989 519 G HN 0.886 nan 8.290 nan 0.000 0.490 520 T N -0.269 114.118 114.554 -0.277 0.000 2.861 520 T HA 0.417 4.943 4.350 0.294 0.000 0.287 520 T C -0.045 174.567 174.700 -0.145 0.000 1.003 520 T CA -0.727 61.290 62.100 -0.138 0.000 0.977 520 T CB 1.916 70.749 68.868 -0.060 0.000 0.996 520 T HN 0.561 nan 8.240 nan 0.000 0.448 521 R N 2.056 122.491 120.500 -0.109 0.000 2.473 521 R HA 0.365 4.881 4.340 0.294 0.000 0.315 521 R C 0.737 176.969 176.300 -0.113 0.000 0.972 521 R CA 0.304 56.349 56.100 -0.092 0.000 1.047 521 R CB -0.396 29.873 30.300 -0.051 0.000 0.932 521 R HN 0.822 nan 8.270 nan 0.000 0.411 522 A N 5.472 128.200 122.820 -0.153 0.000 2.167 522 A HA 0.302 4.798 4.320 0.294 0.000 0.208 522 A C 0.369 177.808 177.584 -0.242 0.000 1.198 522 A CA 0.753 52.628 52.037 -0.270 0.000 0.863 522 A CB -0.040 18.741 19.000 -0.365 0.000 0.904 522 A HN 0.779 nan 8.150 nan 0.000 0.484 523 M N -2.131 117.417 119.600 -0.087 0.000 2.643 523 M HA 0.433 5.089 4.480 0.294 0.000 0.276 523 M C -1.875 174.448 176.300 0.037 0.000 1.200 523 M CA -0.816 54.515 55.300 0.050 0.000 0.863 523 M CB 1.081 33.787 32.600 0.178 0.000 1.711 523 M HN -0.168 nan 8.290 nan 0.000 0.492 524 K N 1.392 121.821 120.400 0.047 0.000 2.414 524 K HA 0.037 4.533 4.320 0.294 0.000 0.272 524 K C 0.656 177.296 176.600 0.067 0.000 0.993 524 K CA 0.020 56.334 56.287 0.045 0.000 0.964 524 K CB 0.997 33.519 32.500 0.037 0.000 0.925 524 K HN 0.820 nan 8.250 nan 0.000 0.487 525 E N 1.575 121.817 120.200 0.070 0.000 2.160 525 E HA -0.213 4.313 4.350 0.294 0.000 0.195 525 E C 1.402 178.078 176.600 0.125 0.000 0.991 525 E CA 1.946 58.405 56.400 0.098 0.000 0.810 525 E CB 0.155 29.908 29.700 0.088 0.000 0.742 525 E HN 0.767 nan 8.360 nan 0.000 0.466 526 T N -1.996 112.617 114.554 0.099 0.000 2.821 526 T HA -0.119 4.407 4.350 0.294 0.000 0.267 526 T C 1.976 176.751 174.700 0.125 0.000 1.046 526 T CA 1.662 63.829 62.100 0.113 0.000 1.139 526 T CB -0.715 68.199 68.868 0.076 0.000 0.871 526 T HN 0.022 nan 8.240 nan 0.000 0.454 527 T N 2.423 117.033 114.554 0.094 0.000 2.674 527 T HA 0.047 4.573 4.350 0.294 0.000 0.265 527 T C 2.523 177.301 174.700 0.130 0.000 1.039 527 T CA 1.389 63.541 62.100 0.086 0.000 1.150 527 T CB -1.001 67.912 68.868 0.075 0.000 0.864 527 T HN 0.593 nan 8.240 nan 0.000 0.427 528 A N 0.917 123.843 122.820 0.176 0.000 1.869 528 A HA -0.213 4.283 4.320 0.294 0.000 0.218 528 A C 2.123 179.747 177.584 0.066 0.000 1.203 528 A CA 2.204 54.368 52.037 0.211 0.000 0.638 528 A CB -1.344 17.758 19.000 0.171 0.000 0.831 528 A HN 0.603 nan 8.150 nan 0.000 0.450 529 Y N -0.064 120.222 120.300 -0.024 0.000 2.128 529 Y HA -0.236 4.490 4.550 0.293 0.000 0.284 529 Y C 2.458 178.289 175.900 -0.116 0.000 1.154 529 Y CA 2.301 60.351 58.100 -0.083 0.000 1.149 529 Y CB -0.306 38.155 38.460 0.003 0.000 0.976 529 Y HN 0.303 nan 8.280 nan 0.000 0.505 530 M N -1.192 118.398 119.600 -0.018 0.000 2.117 530 M HA -0.266 4.390 4.480 0.294 0.000 0.262 530 M C 2.074 178.232 176.300 -0.237 0.000 1.065 530 M CA 1.401 56.635 55.300 -0.111 0.000 1.114 530 M CB -0.301 32.287 32.600 -0.021 0.000 1.361 530 M HN 0.317 nan 8.290 nan 0.000 0.408 531 M N -0.237 119.217 119.600 -0.242 0.000 2.065 531 M HA -0.152 4.504 4.480 0.294 0.000 0.259 531 M C 2.248 178.269 176.300 -0.465 0.000 1.069 531 M CA 1.933 56.993 55.300 -0.400 0.000 1.110 531 M CB -1.771 30.453 32.600 -0.627 0.000 1.328 531 M HN 0.255 nan 8.290 nan 0.000 0.405 532 T N 0.197 114.466 114.554 -0.476 0.000 2.635 532 T HA -0.207 4.319 4.350 0.294 0.000 0.267 532 T C 1.529 175.933 174.700 -0.494 0.000 1.040 532 T CA 2.043 63.836 62.100 -0.512 0.000 1.156 532 T CB -0.495 67.888 68.868 -0.810 0.000 0.863 532 T HN 0.372 nan 8.240 nan 0.000 0.430 533 D N 0.242 120.306 120.400 -0.559 0.000 2.149 533 D HA -0.053 4.763 4.640 0.294 0.000 0.198 533 D C 2.129 178.273 176.300 -0.260 0.000 0.990 533 D CA 1.083 54.824 54.000 -0.432 0.000 0.839 533 D CB -0.120 40.391 40.800 -0.481 0.000 0.948 533 D HN 0.337 nan 8.370 nan 0.000 0.460 534 M N -0.886 118.562 119.600 -0.254 0.000 2.156 534 M HA -0.057 4.599 4.480 0.294 0.000 0.264 534 M C 2.073 178.263 176.300 -0.183 0.000 1.067 534 M CA 1.023 56.207 55.300 -0.192 0.000 1.131 534 M CB -0.068 32.400 32.600 -0.221 0.000 1.368 534 M HN 0.111 nan 8.290 nan 0.000 0.416 535 M N -0.596 118.861 119.600 -0.237 0.000 2.557 535 M HA -0.132 4.524 4.480 0.294 0.000 0.259 535 M C 1.749 177.946 176.300 -0.172 0.000 1.086 535 M CA 1.070 56.241 55.300 -0.215 0.000 1.096 535 M CB -0.195 32.242 32.600 -0.272 0.000 1.424 535 M HN 0.148 nan 8.290 nan 0.000 0.488 536 K N -0.062 120.242 120.400 -0.160 0.000 2.097 536 K HA -0.142 4.354 4.320 0.294 0.000 0.206 536 K C 2.043 178.644 176.600 0.002 0.000 1.049 536 K CA 1.947 58.192 56.287 -0.071 0.000 0.933 536 K CB -0.230 32.237 32.500 -0.055 0.000 0.717 536 K HN 0.449 nan 8.250 nan 0.000 0.442 537 T N -1.632 112.920 114.554 -0.003 0.000 2.985 537 T HA -0.027 4.499 4.350 0.294 0.000 0.266 537 T C 1.962 176.693 174.700 0.051 0.000 1.076 537 T CA 0.639 62.782 62.100 0.071 0.000 1.135 537 T CB -0.316 68.602 68.868 0.083 0.000 0.890 537 T HN -0.107 nan 8.240 nan 0.000 0.480 538 V N 1.680 121.590 119.914 -0.007 0.000 2.282 538 V HA -0.158 4.138 4.120 0.294 0.000 0.249 538 V C 2.649 178.756 176.094 0.022 0.000 1.057 538 V CA 1.636 63.928 62.300 -0.014 0.000 1.032 538 V CB -0.889 30.897 31.823 -0.061 0.000 0.645 538 V HN 0.367 nan 8.190 nan 0.000 0.447 539 L N 0.755 122.011 121.223 0.055 0.000 2.072 539 L HA -0.083 4.433 4.340 0.294 0.000 0.205 539 L C 2.689 179.582 176.870 0.039 0.000 1.079 539 L CA 2.246 57.159 54.840 0.121 0.000 0.752 539 L CB -1.035 41.143 42.059 0.199 0.000 0.906 539 L HN 0.561 nan 8.230 nan 0.000 0.436 540 S N -1.803 113.878 115.700 -0.031 0.000 2.356 540 S HA -0.112 4.534 4.470 0.294 0.000 0.219 540 S C 1.873 176.154 174.600 -0.531 0.000 1.036 540 S CA 0.864 58.827 58.200 -0.395 0.000 0.965 540 S CB -0.705 62.335 63.200 -0.267 0.000 0.864 540 S HN 0.389 nan 8.310 nan 0.000 0.471 541 Y N 1.743 121.984 120.300 -0.098 0.000 2.444 541 Y HA 0.491 5.220 4.550 0.297 0.000 0.249 541 Y C 1.769 177.640 175.900 -0.048 0.000 1.134 541 Y CA -0.303 57.755 58.100 -0.069 0.000 1.261 541 Y CB 0.472 38.916 38.460 -0.027 0.000 1.143 541 Y HN 0.490 nan 8.280 nan 0.000 0.523 542 G N -0.469 108.364 108.800 0.056 0.000 3.099 542 G HA2 0.156 4.292 3.960 0.294 0.000 0.151 542 G HA3 0.156 4.292 3.960 0.294 0.000 0.151 542 G C 0.924 175.813 174.900 -0.018 0.000 1.265 542 G CA 0.271 45.380 45.100 0.015 0.000 0.981 542 G HN 0.090 nan 8.290 nan 0.000 0.601 543 T N -2.279 112.255 114.554 -0.033 0.000 3.113 543 T HA 0.189 4.715 4.350 0.294 0.000 0.256 543 T C 1.659 176.355 174.700 -0.007 0.000 1.131 543 T CA 1.039 63.106 62.100 -0.055 0.000 1.074 543 T CB 0.288 69.105 68.868 -0.084 0.000 0.944 543 T HN 0.616 nan 8.240 nan 0.000 0.516 544 G N 0.685 109.510 108.800 0.042 0.000 3.523 544 G HA2 0.167 4.303 3.960 0.294 0.000 0.270 544 G HA3 0.167 4.303 3.960 0.294 0.000 0.270 544 G C 1.049 176.011 174.900 0.102 0.000 1.134 544 G CA -0.442 44.756 45.100 0.163 0.000 0.825 544 G HN 0.472 nan 8.290 nan 0.000 0.534 545 Q N 0.176 119.986 119.800 0.016 0.000 2.437 545 Q HA -0.008 4.508 4.340 0.294 0.000 0.210 545 Q C 1.329 177.330 176.000 0.001 0.000 0.972 545 Q CA 0.341 56.133 55.803 -0.018 0.000 0.903 545 Q CB 0.112 28.798 28.738 -0.087 0.000 0.967 545 Q HN 0.316 nan 8.270 nan 0.000 0.486 546 N N -0.291 118.394 118.700 -0.025 0.000 2.398 546 N HA 0.042 4.958 4.740 0.294 0.000 0.188 546 N C 0.560 176.021 175.510 -0.080 0.000 1.122 546 N CA 0.401 53.420 53.050 -0.052 0.000 0.866 546 N CB 0.710 39.147 38.487 -0.083 0.000 0.970 546 N HN 0.169 nan 8.380 nan 0.000 0.462 547 A N -0.742 122.033 122.820 -0.074 0.000 2.419 547 A HA 0.079 4.575 4.320 0.294 0.000 0.233 547 A C 0.263 177.868 177.584 0.036 0.000 1.217 547 A CA -0.422 51.556 52.037 -0.098 0.000 0.944 547 A CB -0.067 18.673 19.000 -0.432 0.000 1.025 547 A HN 0.243 nan 8.150 nan 0.000 0.524 548 Y N 0.827 121.091 120.300 -0.061 0.000 2.712 548 Y HA 0.381 5.107 4.550 0.294 0.000 0.333 548 Y C -0.519 175.315 175.900 -0.109 0.000 1.225 548 Y CA 0.436 58.492 58.100 -0.073 0.000 1.499 548 Y CB 0.160 38.572 38.460 -0.080 0.000 1.288 548 Y HN 0.173 nan 8.280 nan 0.000 0.575 549 L N 6.839 127.566 121.223 -0.826 0.000 2.482 549 L HA 0.409 4.925 4.340 0.294 0.000 0.269 549 L C 0.736 176.968 176.870 -1.064 0.000 0.967 549 L CA -0.419 53.908 54.840 -0.855 0.000 0.851 549 L CB 1.762 43.271 42.059 -0.916 0.000 1.242 549 L HN 0.797 nan 8.230 nan 0.000 0.404 550 A N 4.227 126.609 122.820 -0.731 0.000 1.978 550 A HA -0.137 4.360 4.320 0.294 0.000 0.220 550 A C 1.539 179.022 177.584 -0.169 0.000 1.170 550 A CA 1.615 53.434 52.037 -0.364 0.000 0.636 550 A CB -0.357 18.656 19.000 0.021 0.000 0.810 550 A HN 0.934 nan 8.150 nan 0.000 0.448 551 W N -2.529 118.690 121.300 -0.136 0.000 3.278 551 W HA 0.517 5.354 4.660 0.295 0.000 0.308 551 W C -0.246 176.236 176.519 -0.062 0.000 1.253 551 W CA -0.529 56.773 57.345 -0.073 0.000 1.759 551 W CB -0.524 28.904 29.460 -0.054 0.000 1.093 551 W HN 0.206 nan 8.180 nan 0.000 0.648 552 L N 3.732 124.635 121.223 -0.533 0.000 2.318 552 L HA 0.525 5.042 4.340 0.294 0.000 0.277 552 L C -2.700 174.042 176.870 -0.213 0.000 1.008 552 L CA -2.552 52.026 54.840 -0.437 0.000 0.846 552 L CB 1.168 42.708 42.059 -0.865 0.000 1.220 552 L HN -0.354 nan 8.230 nan 0.000 0.423 553 P HA 0.177 nan 4.420 nan 0.000 0.263 553 P C -1.467 175.951 177.300 0.196 0.000 1.247 553 P CA 0.149 63.298 63.100 0.081 0.000 0.876 553 P CB 0.105 31.842 31.700 0.062 0.000 0.928 554 Q N 2.376 122.299 119.800 0.205 0.000 2.462 554 Q HA 0.873 5.390 4.340 0.294 0.000 0.285 554 Q C -1.752 174.272 176.000 0.039 0.000 1.035 554 Q CA -1.374 54.560 55.803 0.218 0.000 0.799 554 Q CB 2.176 31.002 28.738 0.147 0.000 1.452 554 Q HN 0.249 nan 8.270 nan 0.000 0.404 555 A N 0.337 123.004 122.820 -0.256 0.000 2.430 555 A HA 1.052 5.548 4.320 0.294 0.000 0.300 555 A C -0.493 176.789 177.584 -0.503 0.000 1.124 555 A CA -0.265 51.494 52.037 -0.464 0.000 0.766 555 A CB 2.008 20.584 19.000 -0.707 0.000 1.328 555 A HN 1.138 nan 8.150 nan 0.000 0.424 556 G N -0.347 108.250 108.800 -0.338 0.000 2.466 556 G HA2 0.540 4.677 3.960 0.294 0.000 0.291 556 G HA3 0.540 4.677 3.960 0.294 0.000 0.291 556 G C -1.787 172.890 174.900 -0.371 0.000 1.460 556 G CA -0.553 44.315 45.100 -0.388 0.000 0.791 556 G HN 0.854 nan 8.290 nan 0.000 0.505 557 K N 0.049 120.141 120.400 -0.513 0.000 2.427 557 K HA 0.726 5.223 4.320 0.294 0.000 0.252 557 K C 0.440 176.735 176.600 -0.509 0.000 0.931 557 K CA -0.303 55.794 56.287 -0.318 0.000 0.793 557 K CB 1.664 34.180 32.500 0.027 0.000 1.211 557 K HN 0.862 nan 8.250 nan 0.000 0.426 558 T N -0.338 114.054 114.554 -0.270 0.000 2.824 558 T HA 0.795 5.321 4.350 0.294 0.000 0.277 558 T C 0.280 174.964 174.700 -0.027 0.000 0.975 558 T CA -0.583 61.446 62.100 -0.118 0.000 0.966 558 T CB 1.402 70.268 68.868 -0.004 0.000 1.054 558 T HN 0.645 nan 8.240 nan 0.000 0.533 559 G N -0.295 108.507 108.800 0.004 0.000 2.761 559 G HA2 0.520 4.657 3.960 0.294 0.000 0.296 559 G HA3 0.520 4.657 3.960 0.294 0.000 0.296 559 G C -1.159 173.735 174.900 -0.010 0.000 1.416 559 G CA -0.759 44.357 45.100 0.027 0.000 1.105 559 G HN 0.785 nan 8.290 nan 0.000 0.565 560 T N 1.574 116.133 114.554 0.009 0.000 3.008 560 T HA 0.545 5.071 4.350 0.294 0.000 0.328 560 T C 0.611 175.305 174.700 -0.010 0.000 1.020 560 T CA -0.330 61.767 62.100 -0.005 0.000 1.043 560 T CB 0.966 69.871 68.868 0.062 0.000 1.010 560 T HN 1.039 nan 8.240 nan 0.000 0.466 561 S N 3.612 119.282 115.700 -0.049 0.000 2.617 561 S HA 0.534 5.180 4.470 0.294 0.000 0.259 561 S C 0.185 174.705 174.600 -0.133 0.000 1.301 561 S CA -0.579 57.589 58.200 -0.054 0.000 0.984 561 S CB 0.364 63.532 63.200 -0.054 0.000 0.954 561 S HN 0.823 nan 8.310 nan 0.000 0.572 562 N N -1.742 116.879 118.700 -0.132 0.000 2.455 562 N HA 0.464 5.380 4.740 0.294 0.000 0.278 562 N C -1.763 173.631 175.510 -0.193 0.000 1.291 562 N CA -1.024 51.919 53.050 -0.179 0.000 0.780 562 N CB 0.311 38.769 38.487 -0.048 0.000 1.520 562 N HN 0.638 nan 8.380 nan 0.000 0.486 563 Y N -0.335 119.965 120.300 0.001 0.000 2.314 563 Y HA 0.266 4.992 4.550 0.294 0.000 0.334 563 Y C 1.428 177.345 175.900 0.029 0.000 1.266 563 Y CA -0.351 57.760 58.100 0.017 0.000 1.391 563 Y CB 0.890 39.356 38.460 0.011 0.000 1.306 563 Y HN 0.632 nan 8.280 nan 0.000 0.558 564 T N -2.587 112.102 114.554 0.224 0.000 2.754 564 T HA 0.026 4.552 4.350 0.294 0.000 0.286 564 T C 0.830 175.602 174.700 0.120 0.000 0.997 564 T CA -0.320 61.862 62.100 0.137 0.000 0.982 564 T CB 0.790 69.723 68.868 0.108 0.000 1.027 564 T HN 0.731 nan 8.240 nan 0.000 0.529 565 D N -0.229 120.223 120.400 0.087 0.000 2.092 565 D HA -0.210 4.606 4.640 0.294 0.000 0.193 565 D C 1.888 178.222 176.300 0.058 0.000 0.994 565 D CA 1.521 55.561 54.000 0.066 0.000 0.828 565 D CB -0.303 40.530 40.800 0.056 0.000 0.963 565 D HN 0.672 nan 8.370 nan 0.000 0.450 566 E N 0.292 120.531 120.200 0.066 0.000 2.097 566 E HA -0.234 4.292 4.350 0.294 0.000 0.196 566 E C 2.040 178.702 176.600 0.104 0.000 1.000 566 E CA 1.242 57.685 56.400 0.072 0.000 0.804 566 E CB -0.127 29.624 29.700 0.085 0.000 0.740 566 E HN 0.531 nan 8.360 nan 0.000 0.454 567 E N -0.131 120.148 120.200 0.132 0.000 2.072 567 E HA -0.126 4.400 4.350 0.294 0.000 0.191 567 E C 2.319 178.931 176.600 0.020 0.000 0.985 567 E CA 1.011 57.495 56.400 0.140 0.000 0.801 567 E CB -0.065 29.732 29.700 0.161 0.000 0.750 567 E HN 0.292 nan 8.360 nan 0.000 0.452 568 I N 1.068 121.652 120.570 0.024 0.000 2.179 568 I HA -0.257 4.089 4.170 0.294 0.000 0.242 568 I C 2.331 178.423 176.117 -0.043 0.000 1.088 568 I CA 1.197 62.485 61.300 -0.020 0.000 1.357 568 I CB -0.181 37.830 38.000 0.018 0.000 1.051 568 I HN 0.090 nan 8.210 nan 0.000 0.409 569 E N 0.760 120.942 120.200 -0.030 0.000 2.031 569 E HA -0.217 4.309 4.350 0.294 0.000 0.193 569 E C 1.765 178.300 176.600 -0.108 0.000 0.994 569 E CA 1.708 58.076 56.400 -0.054 0.000 0.800 569 E CB -0.047 29.630 29.700 -0.038 0.000 0.752 569 E HN 0.488 nan 8.360 nan 0.000 0.447 570 N N -1.264 117.337 118.700 -0.165 0.000 2.402 570 N HA 0.005 4.922 4.740 0.294 0.000 0.174 570 N C 1.243 176.429 175.510 -0.540 0.000 1.027 570 N CA 0.689 53.510 53.050 -0.382 0.000 0.891 570 N CB 0.381 38.548 38.487 -0.533 0.000 1.016 570 N HN 0.184 nan 8.380 nan 0.000 0.439 571 H N -1.385 117.624 119.070 -0.102 0.000 3.091 571 H HA 0.323 5.054 4.556 0.293 0.000 0.249 571 H C -0.296 174.921 175.328 -0.184 0.000 0.985 571 H CA -0.036 55.934 56.048 -0.130 0.000 1.177 571 H CB 1.286 30.968 29.762 -0.133 0.000 1.456 571 H HN 0.028 nan 8.280 nan 0.000 0.467 572 I N 3.204 123.695 120.570 -0.132 0.000 2.307 572 I HA 0.112 4.458 4.170 0.294 0.000 0.289 572 I C -0.247 175.800 176.117 -0.117 0.000 1.021 572 I CA -0.272 60.908 61.300 -0.199 0.000 1.224 572 I CB 1.018 38.786 38.000 -0.387 0.000 1.376 572 I HN -0.236 nan 8.210 nan 0.000 0.470 573 K N 4.946 125.294 120.400 -0.088 0.000 2.473 573 K HA 0.672 5.168 4.320 0.294 0.000 0.246 573 K C -0.450 176.125 176.600 -0.041 0.000 1.011 573 K CA -0.385 55.867 56.287 -0.059 0.000 0.984 573 K CB 1.613 34.082 32.500 -0.053 0.000 1.250 573 K HN 0.610 nan 8.250 nan 0.000 0.454 574 T N -0.702 113.835 114.554 -0.029 0.000 2.983 574 T HA 0.065 4.591 4.350 0.294 0.000 0.357 574 T C -0.253 174.449 174.700 0.003 0.000 1.830 574 T CA -0.363 61.732 62.100 -0.008 0.000 1.080 574 T CB 0.577 69.445 68.868 0.000 0.000 1.675 574 T HN 0.364 nan 8.240 nan 0.000 0.497 575 S N 1.706 117.417 115.700 0.019 0.000 2.554 575 S HA 0.307 4.953 4.470 0.294 0.000 0.226 575 S C 0.533 175.174 174.600 0.068 0.000 0.980 575 S CA -0.459 57.762 58.200 0.034 0.000 0.939 575 S CB -0.061 63.157 63.200 0.029 0.000 0.832 575 S HN 0.693 nan 8.310 nan 0.000 0.486 576 Q N 0.767 120.609 119.800 0.071 0.000 2.417 576 Q HA 0.332 4.848 4.340 0.294 0.000 0.241 576 Q C -0.905 175.187 176.000 0.153 0.000 1.008 576 Q CA -0.456 55.417 55.803 0.116 0.000 0.901 576 Q CB 0.520 29.315 28.738 0.094 0.000 1.259 576 Q HN 0.480 nan 8.270 nan 0.000 0.489 577 F N 2.686 122.674 119.950 0.063 0.000 2.502 577 F HA 0.212 4.914 4.527 0.292 0.000 0.371 577 F C -0.179 175.657 175.800 0.060 0.000 1.083 577 F CA -0.259 57.782 58.000 0.069 0.000 1.174 577 F CB 0.222 39.253 39.000 0.052 0.000 1.096 577 F HN 0.233 nan 8.300 nan 0.000 0.545 578 V N 2.727 122.542 119.914 -0.166 0.000 3.074 578 V HA 1.015 5.311 4.120 0.294 0.000 0.314 578 V C -0.891 175.126 176.094 -0.128 0.000 1.117 578 V CA -0.771 61.517 62.300 -0.019 0.000 1.014 578 V CB 1.291 33.176 31.823 0.104 0.000 1.057 578 V HN 1.045 nan 8.190 nan 0.000 0.438 579 A N 2.397 125.205 122.820 -0.020 0.000 2.540 579 A HA 0.890 5.386 4.320 0.294 0.000 0.297 579 A C -2.529 174.950 177.584 -0.175 0.000 1.056 579 A CA -1.061 50.875 52.037 -0.168 0.000 0.700 579 A CB 1.780 20.698 19.000 -0.136 0.000 1.280 579 A HN 0.602 nan 8.150 nan 0.000 0.398 580 P HA 0.004 nan 4.420 nan 0.000 0.217 580 P C -0.285 176.952 177.300 -0.105 0.000 1.151 580 P CA 1.313 64.263 63.100 -0.250 0.000 0.828 580 P CB 0.108 31.544 31.700 -0.440 0.000 0.788 581 D N -0.208 120.100 120.400 -0.154 0.000 2.780 581 D HA 0.317 5.133 4.640 0.294 0.000 0.242 581 D C -0.691 175.468 176.300 -0.234 0.000 1.135 581 D CA -0.170 53.721 54.000 -0.183 0.000 0.859 581 D CB 2.517 43.314 40.800 -0.005 0.000 1.530 581 D HN -0.090 nan 8.370 nan 0.000 0.493 582 E N 1.854 121.842 120.200 -0.354 0.000 2.199 582 E HA 0.585 5.111 4.350 0.294 0.000 0.269 582 E C -1.729 174.677 176.600 -0.324 0.000 0.899 582 E CA -0.560 55.684 56.400 -0.260 0.000 0.772 582 E CB 1.254 30.826 29.700 -0.213 0.000 1.155 582 E HN 0.337 nan 8.360 nan 0.000 0.408 583 L N 3.973 125.079 121.223 -0.195 0.000 2.422 583 L HA 0.636 5.153 4.340 0.294 0.000 0.264 583 L C -1.064 175.839 176.870 0.055 0.000 0.984 583 L CA -0.840 53.887 54.840 -0.188 0.000 0.819 583 L CB 1.664 43.528 42.059 -0.326 0.000 1.330 583 L HN 0.535 nan 8.230 nan 0.000 0.410 584 F N 1.618 121.560 119.950 -0.012 0.000 2.551 584 F HA 0.862 5.566 4.527 0.295 0.000 0.316 584 F C -0.746 175.085 175.800 0.053 0.000 1.089 584 F CA -0.522 57.467 58.000 -0.019 0.000 0.915 584 F CB 2.110 41.052 39.000 -0.097 0.000 1.186 584 F HN 0.492 nan 8.300 nan 0.000 0.456 585 A N 3.559 126.048 122.820 -0.551 0.000 2.499 585 A HA 0.745 5.241 4.320 0.294 0.000 0.280 585 A C -0.850 176.379 177.584 -0.592 0.000 1.135 585 A CA -0.070 51.682 52.037 -0.475 0.000 0.744 585 A CB 0.584 19.049 19.000 -0.891 0.000 1.213 585 A HN 1.122 nan 8.150 nan 0.000 0.434 586 G N 0.735 109.448 108.800 -0.145 0.000 2.605 586 G HA2 0.765 4.901 3.960 0.294 0.000 0.296 586 G HA3 0.765 4.901 3.960 0.294 0.000 0.296 586 G C -1.190 174.015 174.900 0.509 0.000 1.304 586 G CA -0.646 44.454 45.100 -0.001 0.000 0.941 586 G HN 1.422 nan 8.290 nan 0.000 0.475 587 Y N -1.452 119.146 120.300 0.497 0.000 2.544 587 Y HA 0.783 5.508 4.550 0.292 0.000 0.342 587 Y C 0.242 176.457 175.900 0.526 0.000 1.062 587 Y CA -0.951 57.455 58.100 0.510 0.000 1.023 587 Y CB 1.045 39.792 38.460 0.479 0.000 1.308 587 Y HN 0.806 nan 8.280 nan 0.000 0.457 588 T N -1.335 113.587 114.554 0.614 0.000 2.898 588 T HA 0.359 4.885 4.350 0.294 0.000 0.283 588 T C 0.854 175.821 174.700 0.446 0.000 1.059 588 T CA -0.400 61.979 62.100 0.465 0.000 0.958 588 T CB 1.132 70.152 68.868 0.253 0.000 1.594 588 T HN 0.723 nan 8.240 nan 0.000 0.598 589 R N 0.533 121.019 120.500 -0.023 0.000 2.148 589 R HA 0.115 4.632 4.340 0.294 0.000 0.227 589 R C 1.818 178.078 176.300 -0.067 0.000 1.103 589 R CA 1.389 57.340 56.100 -0.249 0.000 0.983 589 R CB -0.310 29.707 30.300 -0.472 0.000 0.874 589 R HN 0.505 nan 8.270 nan 0.000 0.451 590 K N -1.888 118.479 120.400 -0.054 0.000 2.306 590 K HA 0.145 4.641 4.320 0.294 0.000 0.200 590 K C -0.069 176.279 176.600 -0.421 0.000 1.083 590 K CA 0.655 56.766 56.287 -0.292 0.000 0.959 590 K CB 0.401 32.641 32.500 -0.434 0.000 0.994 590 K HN 0.054 nan 8.250 nan 0.000 0.492 591 Y N -0.089 120.304 120.300 0.155 0.000 2.562 591 Y HA 0.406 5.132 4.550 0.293 0.000 0.343 591 Y C 0.005 176.080 175.900 0.291 0.000 1.025 591 Y CA -1.025 57.181 58.100 0.177 0.000 1.082 591 Y CB 2.198 40.739 38.460 0.135 0.000 1.264 591 Y HN -0.231 nan 8.280 nan 0.000 0.478 592 S N 2.807 118.784 115.700 0.461 0.000 2.521 592 S HA 0.736 5.383 4.470 0.294 0.000 0.295 592 S C -1.255 173.587 174.600 0.403 0.000 1.098 592 S CA -0.623 57.859 58.200 0.469 0.000 0.999 592 S CB 0.765 64.192 63.200 0.378 0.000 1.034 592 S HN 0.722 nan 8.310 nan 0.000 0.483 593 M N 4.650 124.526 119.600 0.460 0.000 2.326 593 M HA 0.705 5.361 4.480 0.294 0.000 0.292 593 M C -1.472 175.063 176.300 0.391 0.000 1.081 593 M CA -0.467 55.083 55.300 0.416 0.000 0.919 593 M CB 1.806 34.672 32.600 0.444 0.000 1.634 593 M HN 0.780 nan 8.290 nan 0.000 0.451 594 A N 4.487 127.494 122.820 0.312 0.000 2.303 594 A HA 0.773 5.269 4.320 0.294 0.000 0.320 594 A C -1.380 176.524 177.584 0.534 0.000 1.192 594 A CA -0.592 51.646 52.037 0.335 0.000 0.821 594 A CB 1.178 20.233 19.000 0.093 0.000 1.188 594 A HN 0.609 nan 8.150 nan 0.000 0.492 595 V N 2.210 122.478 119.914 0.590 0.000 2.448 595 V HA 0.441 4.738 4.120 0.294 0.000 0.295 595 V C -0.790 175.476 176.094 0.287 0.000 1.025 595 V CA -0.435 62.133 62.300 0.447 0.000 0.859 595 V CB 1.310 33.325 31.823 0.319 0.000 0.988 595 V HN 0.946 nan 8.190 nan 0.000 0.431 596 W N 5.436 126.757 121.300 0.036 0.000 2.478 596 W HA 0.726 5.561 4.660 0.292 0.000 0.318 596 W C 0.079 176.494 176.519 -0.173 0.000 1.062 596 W CA -0.239 56.939 57.345 -0.279 0.000 1.210 596 W CB 1.753 31.068 29.460 -0.242 0.000 1.325 596 W HN 0.692 nan 8.180 nan 0.000 0.496 597 T N 3.049 116.867 114.554 -1.227 0.000 2.907 597 T HA 0.938 5.464 4.350 0.294 0.000 0.292 597 T C -0.160 173.526 174.700 -1.690 0.000 1.043 597 T CA -0.175 61.138 62.100 -1.312 0.000 1.003 597 T CB 1.681 70.161 68.868 -0.648 0.000 1.084 597 T HN 1.263 nan 8.240 nan 0.000 0.483 598 G N 0.325 108.282 108.800 -1.406 0.000 2.333 598 G HA2 0.431 4.567 3.960 0.294 0.000 0.288 598 G HA3 0.431 4.567 3.960 0.294 0.000 0.288 598 G C -2.352 172.166 174.900 -0.637 0.000 1.286 598 G CA -0.995 43.596 45.100 -0.848 0.000 0.865 598 G HN 0.726 nan 8.290 nan 0.000 0.506 599 Y N 0.038 120.331 120.300 -0.011 0.000 2.509 599 Y HA 0.573 5.299 4.550 0.293 0.000 0.341 599 Y C 1.785 177.803 175.900 0.197 0.000 1.038 599 Y CA 0.121 58.269 58.100 0.081 0.000 1.089 599 Y CB 2.354 40.845 38.460 0.051 0.000 1.241 599 Y HN 0.488 nan 8.280 nan 0.000 0.468 600 S N 0.781 116.676 115.700 0.326 0.000 2.368 600 S HA -0.224 4.422 4.470 0.294 0.000 0.226 600 S C 0.723 175.444 174.600 0.202 0.000 1.044 600 S CA 1.436 59.780 58.200 0.239 0.000 1.062 600 S CB -0.403 62.901 63.200 0.173 0.000 0.931 600 S HN 0.631 nan 8.310 nan 0.000 0.440 601 N N 1.569 120.380 118.700 0.185 0.000 2.401 601 N HA 0.051 4.967 4.740 0.294 0.000 0.255 601 N C 0.933 176.552 175.510 0.182 0.000 1.110 601 N CA -0.360 52.772 53.050 0.136 0.000 0.949 601 N CB 0.548 39.081 38.487 0.077 0.000 1.110 601 N HN 0.359 nan 8.380 nan 0.000 0.490 602 R N 3.383 123.992 120.500 0.181 0.000 2.211 602 R HA -0.095 4.421 4.340 0.294 0.000 0.240 602 R C 0.782 177.268 176.300 0.310 0.000 1.144 602 R CA 1.206 57.444 56.100 0.231 0.000 0.992 602 R CB -0.366 30.045 30.300 0.186 0.000 0.869 602 R HN 0.498 nan 8.270 nan 0.000 0.462 603 L N 1.444 122.779 121.223 0.187 0.000 2.599 603 L HA 0.099 4.615 4.340 0.294 0.000 0.230 603 L C 0.057 176.947 176.870 0.033 0.000 1.141 603 L CA 0.116 55.011 54.840 0.091 0.000 0.877 603 L CB 0.075 42.102 42.059 -0.053 0.000 1.009 603 L HN 0.092 nan 8.230 nan 0.000 0.447 604 T N 2.072 116.658 114.554 0.054 0.000 2.747 604 T HA 0.300 4.826 4.350 0.294 0.000 0.301 604 T C -2.392 172.324 174.700 0.027 0.000 0.952 604 T CA -1.310 60.722 62.100 -0.113 0.000 0.983 604 T CB 0.870 69.510 68.868 -0.381 0.000 0.930 604 T HN -0.083 nan 8.240 nan 0.000 0.494 605 P HA 0.374 nan 4.420 nan 0.000 0.288 605 P C -0.293 177.136 177.300 0.215 0.000 1.267 605 P CA -0.809 62.429 63.100 0.231 0.000 0.815 605 P CB 0.855 32.688 31.700 0.220 0.000 0.989 606 L N 2.580 123.948 121.223 0.241 0.000 2.453 606 L HA 0.266 4.782 4.340 0.294 0.000 0.272 606 L C 0.538 177.491 176.870 0.139 0.000 1.182 606 L CA 0.131 55.087 54.840 0.193 0.000 0.858 606 L CB 0.237 42.328 42.059 0.054 0.000 1.120 606 L HN 0.229 nan 8.230 nan 0.000 0.474 607 V N 0.060 120.049 119.914 0.125 0.000 2.971 607 V HA 0.845 5.141 4.120 0.294 0.000 0.309 607 V C 0.613 176.752 176.094 0.076 0.000 1.130 607 V CA -0.217 62.145 62.300 0.104 0.000 0.964 607 V CB 0.827 32.700 31.823 0.083 0.000 1.029 607 V HN 0.937 nan 8.190 nan 0.000 0.427 608 G N 2.915 111.758 108.800 0.072 0.000 2.699 608 G HA2 -0.406 3.730 3.960 0.294 0.000 0.351 608 G HA3 -0.406 3.730 3.960 0.294 0.000 0.351 608 G C 0.805 175.707 174.900 0.004 0.000 1.191 608 G CA 1.362 46.482 45.100 0.033 0.000 0.953 608 G HN 0.941 nan 8.290 nan 0.000 0.557 609 N N 2.018 120.716 118.700 -0.004 0.000 2.309 609 N HA -0.036 4.880 4.740 0.294 0.000 0.182 609 N C 2.246 177.731 175.510 -0.042 0.000 1.018 609 N CA 1.763 54.795 53.050 -0.030 0.000 0.876 609 N CB -0.911 37.558 38.487 -0.030 0.000 0.972 609 N HN 0.738 nan 8.380 nan 0.000 0.434 610 G N 1.086 109.878 108.800 -0.013 0.000 2.462 610 G HA2 -0.163 3.973 3.960 0.294 0.000 0.220 610 G HA3 -0.163 3.973 3.960 0.294 0.000 0.220 610 G C 1.460 176.318 174.900 -0.070 0.000 1.121 610 G CA 0.286 45.368 45.100 -0.029 0.000 0.758 610 G HN 0.281 nan 8.290 nan 0.000 0.559 611 L N 1.180 122.379 121.223 -0.041 0.000 2.551 611 L HA 0.055 4.571 4.340 0.294 0.000 0.228 611 L C 2.782 179.603 176.870 -0.083 0.000 1.153 611 L CA 1.309 56.118 54.840 -0.051 0.000 0.851 611 L CB -0.131 41.929 42.059 0.001 0.000 0.959 611 L HN 0.372 nan 8.230 nan 0.000 0.451 612 T N -5.724 108.773 114.554 -0.096 0.000 3.040 612 T HA 0.092 4.618 4.350 0.294 0.000 0.250 612 T C 1.662 176.277 174.700 -0.142 0.000 1.058 612 T CA 0.037 62.072 62.100 -0.109 0.000 0.988 612 T CB 0.067 68.874 68.868 -0.101 0.000 0.993 612 T HN -0.024 nan 8.240 nan 0.000 0.519 613 V N 2.390 122.205 119.914 -0.166 0.000 2.233 613 V HA -0.129 4.168 4.120 0.294 0.000 0.247 613 V C 3.252 179.238 176.094 -0.180 0.000 1.050 613 V CA 2.057 64.228 62.300 -0.216 0.000 1.010 613 V CB -1.499 30.189 31.823 -0.224 0.000 0.637 613 V HN 0.669 nan 8.190 nan 0.000 0.444 614 A N 0.014 122.739 122.820 -0.159 0.000 1.915 614 A HA -0.307 4.189 4.320 0.294 0.000 0.220 614 A C 2.373 179.904 177.584 -0.088 0.000 1.198 614 A CA 2.958 54.936 52.037 -0.098 0.000 0.647 614 A CB -0.995 17.956 19.000 -0.082 0.000 0.825 614 A HN 0.676 nan 8.150 nan 0.000 0.456 615 A N -1.102 121.618 122.820 -0.167 0.000 1.968 615 A HA -0.065 4.431 4.320 0.294 0.000 0.217 615 A C 2.103 179.519 177.584 -0.281 0.000 1.169 615 A CA 1.622 53.408 52.037 -0.419 0.000 0.638 615 A CB -0.320 18.477 19.000 -0.338 0.000 0.812 615 A HN 0.560 nan 8.150 nan 0.000 0.446 616 K N -0.423 119.871 120.400 -0.176 0.000 2.155 616 K HA 0.014 4.510 4.320 0.294 0.000 0.203 616 K C 1.798 178.340 176.600 -0.097 0.000 1.052 616 K CA 1.047 57.256 56.287 -0.131 0.000 0.948 616 K CB -0.163 32.248 32.500 -0.147 0.000 0.728 616 K HN 0.296 nan 8.250 nan 0.000 0.448 617 V N 0.724 120.583 119.914 -0.091 0.000 2.307 617 V HA -0.272 4.024 4.120 0.294 0.000 0.245 617 V C 2.000 178.105 176.094 0.017 0.000 1.045 617 V CA 1.655 63.941 62.300 -0.025 0.000 1.024 617 V CB -0.525 31.300 31.823 0.004 0.000 0.651 617 V HN 0.281 nan 8.190 nan 0.000 0.449 618 Y N 1.232 121.463 120.300 -0.115 0.000 2.097 618 Y HA -0.298 4.429 4.550 0.295 0.000 0.282 618 Y C 2.853 178.682 175.900 -0.118 0.000 1.152 618 Y CA 2.444 60.474 58.100 -0.116 0.000 1.136 618 Y CB -0.305 37.970 38.460 -0.308 0.000 0.975 618 Y HN 0.032 nan 8.280 nan 0.000 0.498 619 R N -0.363 120.105 120.500 -0.053 0.000 2.096 619 R HA -0.215 4.301 4.340 0.294 0.000 0.240 619 R C 2.601 178.850 176.300 -0.085 0.000 1.139 619 R CA 1.888 57.939 56.100 -0.082 0.000 0.952 619 R CB -0.826 29.452 30.300 -0.037 0.000 0.854 619 R HN 0.396 nan 8.270 nan 0.000 0.436 620 S N 0.069 115.748 115.700 -0.036 0.000 2.368 620 S HA -0.166 4.480 4.470 0.294 0.000 0.225 620 S C 1.810 176.436 174.600 0.043 0.000 1.030 620 S CA 1.553 59.771 58.200 0.030 0.000 0.999 620 S CB -0.132 63.080 63.200 0.020 0.000 0.844 620 S HN 0.340 nan 8.310 nan 0.000 0.459 621 M N 0.315 119.893 119.600 -0.037 0.000 2.200 621 M HA 0.156 4.812 4.480 0.294 0.000 0.265 621 M C 1.865 178.141 176.300 -0.040 0.000 1.066 621 M CA 1.477 56.778 55.300 0.003 0.000 1.127 621 M CB -0.385 32.190 32.600 -0.042 0.000 1.379 621 M HN 0.295 nan 8.290 nan 0.000 0.420 622 M N -0.526 118.941 119.600 -0.220 0.000 2.200 622 M HA -0.094 4.562 4.480 0.294 0.000 0.265 622 M C 1.893 178.166 176.300 -0.046 0.000 1.066 622 M CA 1.739 56.892 55.300 -0.245 0.000 1.127 622 M CB -0.689 31.572 32.600 -0.566 0.000 1.379 622 M HN 0.321 nan 8.290 nan 0.000 0.420 623 T N -0.745 113.830 114.554 0.035 0.000 2.635 623 T HA -0.249 4.278 4.350 0.294 0.000 0.267 623 T C 1.571 176.404 174.700 0.221 0.000 1.040 623 T CA 2.040 64.300 62.100 0.268 0.000 1.156 623 T CB -0.759 68.273 68.868 0.274 0.000 0.863 623 T HN 0.485 nan 8.240 nan 0.000 0.430 624 Y N 1.561 121.836 120.300 -0.042 0.000 2.114 624 Y HA -0.136 4.590 4.550 0.293 0.000 0.282 624 Y C 2.057 177.864 175.900 -0.155 0.000 1.165 624 Y CA 1.329 59.302 58.100 -0.211 0.000 1.148 624 Y CB -0.504 37.599 38.460 -0.595 0.000 0.972 624 Y HN 0.136 nan 8.280 nan 0.000 0.504 625 L N -1.104 120.056 121.223 -0.105 0.000 2.217 625 L HA -0.148 4.368 4.340 0.294 0.000 0.211 625 L C 2.221 179.059 176.870 -0.053 0.000 1.107 625 L CA 1.350 56.063 54.840 -0.210 0.000 0.783 625 L CB -0.317 41.543 42.059 -0.332 0.000 0.919 625 L HN 0.145 nan 8.230 nan 0.000 0.442 626 S N -2.057 113.683 115.700 0.068 0.000 2.497 626 S HA 0.015 4.661 4.470 0.294 0.000 0.221 626 S C 0.756 175.476 174.600 0.199 0.000 1.037 626 S CA -0.258 58.056 58.200 0.189 0.000 0.920 626 S CB 0.168 63.515 63.200 0.245 0.000 0.800 626 S HN 0.244 nan 8.310 nan 0.000 0.505 627 E N 1.262 121.543 120.200 0.134 0.000 2.480 627 E HA 0.167 4.693 4.350 0.294 0.000 0.258 627 E C 1.049 177.573 176.600 -0.126 0.000 0.984 627 E CA 1.030 57.365 56.400 -0.109 0.000 0.930 627 E CB 0.373 29.957 29.700 -0.193 0.000 0.936 627 E HN 0.451 nan 8.360 nan 0.000 0.466 628 G N 3.327 112.044 108.800 -0.140 0.000 2.254 628 G HA2 -0.296 3.841 3.960 0.294 0.000 0.225 628 G HA3 -0.296 3.841 3.960 0.294 0.000 0.225 628 G C 0.383 175.246 174.900 -0.062 0.000 1.003 628 G CA 0.440 45.474 45.100 -0.110 0.000 0.622 628 G HN 0.811 nan 8.290 nan 0.000 0.507 629 S N 0.633 116.318 115.700 -0.025 0.000 2.686 629 S HA 0.551 5.198 4.470 0.294 0.000 0.270 629 S C 0.301 174.906 174.600 0.008 0.000 1.194 629 S CA 0.146 58.344 58.200 -0.004 0.000 0.990 629 S CB 1.250 64.461 63.200 0.018 0.000 1.029 629 S HN 1.110 nan 8.310 nan 0.000 0.560 630 N N 0.829 119.531 118.700 0.004 0.000 2.645 630 N HA 0.267 5.184 4.740 0.294 0.000 0.233 630 N C -3.133 172.386 175.510 0.015 0.000 1.058 630 N CA -1.457 51.600 53.050 0.011 0.000 0.942 630 N CB 0.235 38.720 38.487 -0.003 0.000 1.210 630 N HN 0.251 nan 8.380 nan 0.000 0.512 631 P HA 0.119 nan 4.420 nan 0.000 0.269 631 P C -0.416 176.871 177.300 -0.021 0.000 1.263 631 P CA 0.219 63.339 63.100 0.032 0.000 0.813 631 P CB 0.251 32.017 31.700 0.109 0.000 0.868 632 E N 2.076 122.224 120.200 -0.086 0.000 2.354 632 E HA 0.099 4.625 4.350 0.294 0.000 0.269 632 E C 0.164 176.643 176.600 -0.201 0.000 1.036 632 E CA -0.405 55.925 56.400 -0.117 0.000 0.876 632 E CB 0.844 30.462 29.700 -0.136 0.000 1.009 632 E HN 0.448 nan 8.360 nan 0.000 0.416 633 D N 1.214 121.551 120.400 -0.104 0.000 2.447 633 D HA 0.126 4.942 4.640 0.294 0.000 0.265 633 D C -0.664 175.594 176.300 -0.070 0.000 1.250 633 D CA -0.292 53.684 54.000 -0.040 0.000 1.046 633 D CB 0.625 41.496 40.800 0.118 0.000 1.095 633 D HN 0.356 nan 8.370 nan 0.000 0.555 634 W N 1.245 122.647 121.300 0.170 0.000 2.365 634 W HA 0.218 5.056 4.660 0.297 0.000 0.316 634 W C -0.060 176.624 176.519 0.275 0.000 1.164 634 W CA -0.616 56.876 57.345 0.244 0.000 1.204 634 W CB 0.810 30.463 29.460 0.322 0.000 1.213 634 W HN 0.185 nan 8.180 nan 0.000 0.539 635 N N 3.494 122.421 118.700 0.377 0.000 2.419 635 N HA 0.170 5.086 4.740 0.294 0.000 0.264 635 N C -0.351 175.142 175.510 -0.028 0.000 1.031 635 N CA -0.454 52.701 53.050 0.176 0.000 0.951 635 N CB 1.718 40.262 38.487 0.095 0.000 1.101 635 N HN 0.386 nan 8.380 nan 0.000 0.488 636 I N 4.274 124.715 120.570 -0.215 0.000 2.752 636 I HA -0.015 4.331 4.170 0.294 0.000 0.286 636 I C -1.664 174.245 176.117 -0.347 0.000 1.180 636 I CA -0.816 60.090 61.300 -0.655 0.000 1.404 636 I CB 0.375 38.177 38.000 -0.330 0.000 1.389 636 I HN 0.391 nan 8.210 nan 0.000 0.549 637 P HA 0.149 nan 4.420 nan 0.000 0.276 637 P C -0.999 176.262 177.300 -0.065 0.000 1.261 637 P CA -0.484 62.539 63.100 -0.129 0.000 0.800 637 P CB 0.474 32.130 31.700 -0.074 0.000 1.066 638 E N -0.313 119.879 120.200 -0.013 0.000 2.465 638 E HA 0.262 4.789 4.350 0.294 0.000 0.260 638 E C 1.014 177.631 176.600 0.028 0.000 0.980 638 E CA 1.116 57.525 56.400 0.014 0.000 0.927 638 E CB -0.403 29.310 29.700 0.021 0.000 0.934 638 E HN 0.815 nan 8.360 nan 0.000 0.459 639 G N 2.705 111.537 108.800 0.053 0.000 2.253 639 G HA2 -0.218 3.918 3.960 0.294 0.000 0.209 639 G HA3 -0.218 3.918 3.960 0.294 0.000 0.209 639 G C -0.037 174.927 174.900 0.108 0.000 0.997 639 G CA -0.470 44.675 45.100 0.076 0.000 0.640 639 G HN 0.368 nan 8.290 nan 0.000 0.496 640 L N 0.217 121.494 121.223 0.090 0.000 2.341 640 L HA 0.842 5.358 4.340 0.294 0.000 0.267 640 L C -0.144 176.835 176.870 0.181 0.000 1.009 640 L CA -1.710 53.192 54.840 0.103 0.000 0.819 640 L CB 1.989 44.067 42.059 0.032 0.000 1.323 640 L HN 0.366 nan 8.230 nan 0.000 0.425 641 Y N -0.539 119.833 120.300 0.120 0.000 2.562 641 Y HA 0.762 5.488 4.550 0.295 0.000 0.345 641 Y C -0.731 175.285 175.900 0.194 0.000 1.045 641 Y CA -1.455 56.718 58.100 0.122 0.000 1.028 641 Y CB 1.365 39.884 38.460 0.099 0.000 1.297 641 Y HN 0.427 nan 8.280 nan 0.000 0.463 642 R N 2.107 122.783 120.500 0.293 0.000 2.490 642 R HA 0.496 5.012 4.340 0.294 0.000 0.278 642 R C -1.300 175.186 176.300 0.311 0.000 1.069 642 R CA -0.142 56.095 56.100 0.227 0.000 1.080 642 R CB 0.469 30.884 30.300 0.191 0.000 1.030 642 R HN 0.845 nan 8.270 nan 0.000 0.491 643 N N 1.697 120.566 118.700 0.280 0.000 2.697 643 N HA 0.233 5.149 4.740 0.294 0.000 0.271 643 N C -0.219 175.449 175.510 0.263 0.000 1.149 643 N CA 0.805 54.046 53.050 0.320 0.000 0.939 643 N CB 1.481 40.232 38.487 0.440 0.000 1.534 643 N HN 0.751 nan 8.380 nan 0.000 0.556 644 G N 3.084 111.975 108.800 0.151 0.000 2.634 644 G HA2 -0.343 3.793 3.960 0.294 0.000 0.318 644 G HA3 -0.343 3.793 3.960 0.294 0.000 0.318 644 G C 0.587 175.443 174.900 -0.074 0.000 1.207 644 G CA 0.686 45.822 45.100 0.060 0.000 0.987 644 G HN 0.600 nan 8.290 nan 0.000 0.547 645 E N 0.146 120.162 120.200 -0.306 0.000 2.442 645 E HA 0.298 4.824 4.350 0.294 0.000 0.195 645 E C 0.279 176.430 176.600 -0.747 0.000 1.030 645 E CA 0.085 56.078 56.400 -0.678 0.000 0.869 645 E CB 0.145 29.143 29.700 -1.170 0.000 0.857 645 E HN 0.341 nan 8.360 nan 0.000 0.505 646 F N -0.716 119.217 119.950 -0.028 0.000 2.639 646 F HA 0.430 5.146 4.527 0.315 0.000 0.339 646 F C -0.038 175.669 175.800 -0.156 0.000 1.071 646 F CA -1.269 56.640 58.000 -0.152 0.000 0.994 646 F CB 1.164 39.981 39.000 -0.304 0.000 1.341 646 F HN -0.430 nan 8.300 nan 0.000 0.498 647 V N 1.495 121.353 119.914 -0.094 0.000 2.540 647 V HA 0.464 4.760 4.120 0.294 0.000 0.302 647 V C -1.035 174.803 176.094 -0.427 0.000 1.035 647 V CA -0.830 61.392 62.300 -0.130 0.000 0.873 647 V CB 1.754 33.598 31.823 0.034 0.000 0.992 647 V HN 0.496 nan 8.190 nan 0.000 0.428 648 F N 2.331 122.058 119.950 -0.372 0.000 2.579 648 F HA 0.589 5.287 4.527 0.286 0.000 0.324 648 F C 0.563 176.196 175.800 -0.278 0.000 1.058 648 F CA -0.808 56.950 58.000 -0.403 0.000 0.944 648 F CB 1.778 40.370 39.000 -0.680 0.000 1.245 648 F HN 0.280 nan 8.300 nan 0.000 0.477 649 K N 0.527 121.001 120.400 0.125 0.000 2.155 649 K HA 0.325 4.821 4.320 0.294 0.000 0.237 649 K C -0.480 176.279 176.600 0.264 0.000 1.040 649 K CA -0.545 55.834 56.287 0.152 0.000 0.912 649 K CB 0.588 33.161 32.500 0.122 0.000 1.137 649 K HN 0.659 nan 8.250 nan 0.000 0.498 650 N N 0.000 118.825 118.700 0.209 0.000 1.763 650 N HA 0.000 4.916 4.740 0.294 0.000 0.220 650 N CA 0.000 53.165 53.050 0.192 0.000 0.885 650 N CB 0.000 38.573 38.487 0.143 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667