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 2zc5_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 0.000 175.550 175.510 0.067 0.000 1.280 267 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 267 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 268 Y N -1.292 118.943 120.300 -0.109 0.000 2.656 268 Y HA 0.773 5.431 4.550 0.180 0.000 0.334 268 Y C -2.792 172.981 175.900 -0.212 0.000 1.179 268 Y CA -1.725 56.285 58.100 -0.151 0.000 1.050 268 Y CB -0.342 38.032 38.460 -0.143 0.000 1.308 268 Y HN 0.362 nan 8.280 nan 0.000 0.456 269 P HA 0.346 nan 4.420 nan 0.000 0.270 269 P C 0.443 177.552 177.300 -0.318 0.000 1.223 269 P CA 0.352 63.263 63.100 -0.315 0.000 0.785 269 P CB 1.015 32.344 31.700 -0.619 0.000 0.923 270 A N 1.664 124.301 122.820 -0.306 0.000 1.851 270 A HA -0.238 4.190 4.320 0.180 0.000 0.216 270 A C 2.084 179.578 177.584 -0.151 0.000 1.195 270 A CA 2.102 54.015 52.037 -0.208 0.000 0.622 270 A CB -1.978 16.894 19.000 -0.213 0.000 0.831 270 A HN 0.783 nan 8.150 nan 0.000 0.444 271 Y N -2.336 117.759 120.300 -0.340 0.000 2.274 271 Y HA -0.068 4.590 4.550 0.180 0.000 0.290 271 Y C 1.968 177.876 175.900 0.014 0.000 1.145 271 Y CA 1.186 59.151 58.100 -0.225 0.000 1.203 271 Y CB -0.572 37.588 38.460 -0.500 0.000 0.984 271 Y HN 0.129 nan 8.280 nan 0.000 0.533 272 M N 0.908 120.271 119.600 -0.395 0.000 2.630 272 M HA -0.107 4.481 4.480 0.180 0.000 0.254 272 M C 1.252 177.538 176.300 -0.023 0.000 1.092 272 M CA 0.887 56.067 55.300 -0.200 0.000 1.087 272 M CB -0.889 31.503 32.600 -0.348 0.000 1.453 272 M HN 0.412 nan 8.290 nan 0.000 0.509 273 D N 1.416 121.828 120.400 0.019 0.000 2.126 273 D HA -0.194 4.554 4.640 0.180 0.000 0.190 273 D C 1.406 177.733 176.300 0.045 0.000 1.001 273 D CA 1.672 55.669 54.000 -0.005 0.000 0.841 273 D CB -0.129 40.709 40.800 0.062 0.000 0.949 273 D HN 0.429 nan 8.370 nan 0.000 0.446 274 N N -1.455 117.307 118.700 0.103 0.000 2.069 274 N HA -0.184 4.664 4.740 0.180 0.000 0.191 274 N C 1.759 177.318 175.510 0.082 0.000 1.031 274 N CA 1.137 54.250 53.050 0.105 0.000 0.852 274 N CB -0.317 38.246 38.487 0.126 0.000 1.018 274 N HN 0.256 nan 8.380 nan 0.000 0.423 275 Y N 1.337 121.647 120.300 0.017 0.000 2.163 275 Y HA -0.082 4.576 4.550 0.180 0.000 0.288 275 Y C 1.862 177.720 175.900 -0.071 0.000 1.136 275 Y CA 1.230 59.332 58.100 0.003 0.000 1.147 275 Y CB -0.095 38.406 38.460 0.068 0.000 0.987 275 Y HN 0.019 nan 8.280 nan 0.000 0.509 276 L N 0.180 121.493 121.223 0.150 0.000 2.042 276 L HA -0.281 4.167 4.340 0.180 0.000 0.210 276 L C 2.539 179.384 176.870 -0.041 0.000 1.076 276 L CA 1.825 56.703 54.840 0.063 0.000 0.749 276 L CB -0.742 41.343 42.059 0.042 0.000 0.893 276 L HN 0.163 nan 8.230 nan 0.000 0.432 277 K N 0.194 120.626 120.400 0.053 0.000 2.074 277 K HA -0.223 4.205 4.320 0.180 0.000 0.209 277 K C 2.029 178.478 176.600 -0.252 0.000 1.048 277 K CA 1.592 57.839 56.287 -0.066 0.000 0.926 277 K CB 0.096 32.651 32.500 0.093 0.000 0.713 277 K HN 0.242 nan 8.250 nan 0.000 0.444 278 E N 0.306 120.282 120.200 -0.373 0.000 2.152 278 E HA -0.100 4.359 4.350 0.180 0.000 0.192 278 E C 2.139 178.383 176.600 -0.593 0.000 0.983 278 E CA 0.629 56.648 56.400 -0.636 0.000 0.818 278 E CB -0.241 28.730 29.700 -1.217 0.000 0.758 278 E HN 0.127 nan 8.360 nan 0.000 0.467 279 V N 1.857 121.502 119.914 -0.449 0.000 2.255 279 V HA -0.269 3.959 4.120 0.180 0.000 0.247 279 V C 2.429 178.401 176.094 -0.203 0.000 1.051 279 V CA 1.679 63.838 62.300 -0.235 0.000 1.018 279 V CB -0.536 31.247 31.823 -0.067 0.000 0.641 279 V HN 0.204 nan 8.190 nan 0.000 0.445 280 I N 0.525 120.956 120.570 -0.231 0.000 2.208 280 I HA -0.257 4.021 4.170 0.180 0.000 0.245 280 I C 2.327 178.325 176.117 -0.198 0.000 1.097 280 I CA 1.688 62.850 61.300 -0.230 0.000 1.363 280 I CB -0.633 37.153 38.000 -0.356 0.000 1.051 280 I HN 0.363 nan 8.210 nan 0.000 0.413 281 N N 0.508 119.072 118.700 -0.227 0.000 2.120 281 N HA -0.223 4.625 4.740 0.180 0.000 0.188 281 N C 1.824 177.241 175.510 -0.155 0.000 1.024 281 N CA 1.146 54.084 53.050 -0.187 0.000 0.852 281 N CB -0.316 38.049 38.487 -0.204 0.000 1.003 281 N HN 0.445 nan 8.380 nan 0.000 0.424 282 Q N 0.207 119.899 119.800 -0.180 0.000 2.137 282 Q HA 0.018 4.467 4.340 0.180 0.000 0.198 282 Q C 1.785 177.703 176.000 -0.136 0.000 0.960 282 Q CA 0.620 56.335 55.803 -0.147 0.000 0.847 282 Q CB 0.186 28.840 28.738 -0.139 0.000 0.915 282 Q HN 0.075 nan 8.270 nan 0.000 0.448 283 V N 1.766 121.608 119.914 -0.119 0.000 2.255 283 V HA -0.305 3.923 4.120 0.180 0.000 0.247 283 V C 2.097 178.206 176.094 0.025 0.000 1.051 283 V CA 2.410 64.682 62.300 -0.047 0.000 1.018 283 V CB -0.671 31.137 31.823 -0.025 0.000 0.641 283 V HN 0.611 nan 8.190 nan 0.000 0.445 284 E N -0.421 119.776 120.200 -0.005 0.000 2.482 284 E HA -0.136 4.322 4.350 0.180 0.000 0.196 284 E C 1.803 178.388 176.600 -0.025 0.000 1.047 284 E CA 0.944 57.346 56.400 0.004 0.000 0.869 284 E CB -0.163 29.525 29.700 -0.021 0.000 0.836 284 E HN 0.659 nan 8.360 nan 0.000 0.520 285 E N 0.410 120.589 120.200 -0.035 0.000 2.122 285 E HA -0.093 4.365 4.350 0.180 0.000 0.190 285 E C 1.515 178.115 176.600 0.000 0.000 0.977 285 E CA 0.826 57.206 56.400 -0.033 0.000 0.820 285 E CB 0.224 29.894 29.700 -0.050 0.000 0.770 285 E HN 0.339 nan 8.360 nan 0.000 0.462 286 E N -0.379 119.839 120.200 0.029 0.000 2.276 286 E HA -0.038 4.420 4.350 0.180 0.000 0.193 286 E C 1.945 178.657 176.600 0.186 0.000 0.983 286 E CA 1.207 57.675 56.400 0.113 0.000 0.861 286 E CB 0.400 30.189 29.700 0.149 0.000 0.817 286 E HN 0.290 nan 8.360 nan 0.000 0.485 287 T N -3.445 111.228 114.554 0.198 0.000 2.969 287 T HA 0.317 4.775 4.350 0.180 0.000 0.250 287 T C 1.482 176.207 174.700 0.042 0.000 1.021 287 T CA 0.622 62.898 62.100 0.293 0.000 1.003 287 T CB 0.611 69.827 68.868 0.579 0.000 1.040 287 T HN 0.177 nan 8.240 nan 0.000 0.492 288 G N 1.036 109.805 108.800 -0.053 0.000 2.182 288 G HA2 -0.211 3.857 3.960 0.180 0.000 0.248 288 G HA3 -0.211 3.857 3.960 0.180 0.000 0.248 288 G C -0.349 174.291 174.900 -0.432 0.000 1.042 288 G CA 0.118 45.068 45.100 -0.250 0.000 0.775 288 G HN 0.673 nan 8.290 nan 0.000 0.501 289 Y N -0.530 119.807 120.300 0.062 0.000 2.329 289 Y HA 0.467 5.125 4.550 0.180 0.000 0.328 289 Y C 0.294 176.203 175.900 0.016 0.000 0.992 289 Y CA -1.401 56.733 58.100 0.057 0.000 1.151 289 Y CB 1.442 39.975 38.460 0.122 0.000 1.150 289 Y HN 0.133 nan 8.280 nan 0.000 0.450 290 N N 3.463 122.234 118.700 0.119 0.000 2.429 290 N HA -0.027 4.821 4.740 0.180 0.000 0.271 290 N C 0.551 176.088 175.510 0.046 0.000 1.272 290 N CA -0.123 52.948 53.050 0.035 0.000 0.921 290 N CB 0.787 39.274 38.487 -0.001 0.000 1.128 290 N HN 0.743 nan 8.380 nan 0.000 0.481 291 L N 2.500 123.725 121.223 0.002 0.000 2.633 291 L HA 0.088 4.536 4.340 0.180 0.000 0.235 291 L C 1.062 177.920 176.870 -0.021 0.000 1.163 291 L CA 1.245 56.082 54.840 -0.005 0.000 0.859 291 L CB -0.431 41.605 42.059 -0.038 0.000 0.973 291 L HN 0.519 nan 8.230 nan 0.000 0.451 292 L N -0.257 120.947 121.223 -0.032 0.000 2.416 292 L HA 0.080 4.528 4.340 0.180 0.000 0.216 292 L C 2.180 179.054 176.870 0.008 0.000 1.098 292 L CA 0.957 55.785 54.840 -0.019 0.000 0.840 292 L CB -0.558 41.474 42.059 -0.044 0.000 0.981 292 L HN 0.511 nan 8.230 nan 0.000 0.462 293 T N -4.901 109.665 114.554 0.020 0.000 3.086 293 T HA 0.142 4.601 4.350 0.180 0.000 0.250 293 T C 0.537 175.266 174.700 0.048 0.000 1.074 293 T CA -0.049 62.073 62.100 0.036 0.000 0.988 293 T CB 0.061 68.955 68.868 0.043 0.000 0.988 293 T HN 0.027 nan 8.240 nan 0.000 0.530 294 T N 1.215 115.795 114.554 0.043 0.000 2.971 294 T HA 0.604 5.062 4.350 0.180 0.000 0.304 294 T C 0.092 174.796 174.700 0.007 0.000 1.038 294 T CA -0.859 61.259 62.100 0.029 0.000 1.007 294 T CB 1.654 70.542 68.868 0.034 0.000 1.055 294 T HN 0.275 nan 8.240 nan 0.000 0.451 295 G N 3.764 112.565 108.800 0.001 0.000 2.372 295 G HA2 0.543 4.611 3.960 0.180 0.000 0.286 295 G HA3 0.543 4.611 3.960 0.180 0.000 0.286 295 G C -0.104 174.788 174.900 -0.013 0.000 1.153 295 G CA -0.399 44.698 45.100 -0.004 0.000 0.985 295 G HN 0.794 nan 8.290 nan 0.000 0.429 296 M N 1.052 120.633 119.600 -0.033 0.000 2.365 296 M HA 0.405 4.993 4.480 0.180 0.000 0.287 296 M C -2.020 174.236 176.300 -0.074 0.000 1.154 296 M CA -1.080 54.179 55.300 -0.069 0.000 0.941 296 M CB 2.499 35.013 32.600 -0.142 0.000 1.704 296 M HN 0.086 nan 8.290 nan 0.000 0.479 297 D N 2.970 123.330 120.400 -0.066 0.000 2.277 297 D HA 0.532 5.280 4.640 0.180 0.000 0.249 297 D C -0.662 175.596 176.300 -0.069 0.000 1.134 297 D CA -0.088 53.864 54.000 -0.079 0.000 0.863 297 D CB 2.014 42.793 40.800 -0.036 0.000 1.143 297 D HN 0.432 nan 8.370 nan 0.000 0.458 298 V N 3.064 122.899 119.914 -0.131 0.000 2.540 298 V HA 0.284 4.513 4.120 0.180 0.000 0.302 298 V C -0.886 175.145 176.094 -0.105 0.000 1.035 298 V CA -0.853 61.428 62.300 -0.030 0.000 0.873 298 V CB 1.164 32.975 31.823 -0.020 0.000 0.992 298 V HN 0.370 nan 8.190 nan 0.000 0.428 299 Y N 2.656 123.007 120.300 0.085 0.000 2.331 299 Y HA 0.585 5.243 4.550 0.180 0.000 0.338 299 Y C 0.879 176.880 175.900 0.168 0.000 0.976 299 Y CA -0.487 57.687 58.100 0.123 0.000 1.137 299 Y CB 1.950 40.510 38.460 0.166 0.000 1.172 299 Y HN 0.774 nan 8.280 nan 0.000 0.478 300 T N -1.807 112.889 114.554 0.236 0.000 2.938 300 T HA 0.355 4.813 4.350 0.180 0.000 0.285 300 T C 0.330 175.149 174.700 0.199 0.000 1.028 300 T CA -0.991 61.255 62.100 0.245 0.000 1.005 300 T CB 1.194 70.216 68.868 0.257 0.000 1.157 300 T HN 0.457 nan 8.240 nan 0.000 0.550 301 N N 0.002 118.848 118.700 0.242 0.000 2.235 301 N HA 0.159 5.008 4.740 0.180 0.000 0.209 301 N C -0.094 175.463 175.510 0.078 0.000 1.122 301 N CA -0.175 52.969 53.050 0.157 0.000 0.845 301 N CB 0.383 38.970 38.487 0.166 0.000 1.004 301 N HN 0.506 nan 8.380 nan 0.000 0.499 302 V N 1.507 121.347 119.914 -0.123 0.000 2.470 302 V HA 0.047 4.275 4.120 0.180 0.000 0.276 302 V C 0.009 176.017 176.094 -0.145 0.000 1.040 302 V CA -0.430 61.637 62.300 -0.389 0.000 1.008 302 V CB 0.666 31.896 31.823 -0.988 0.000 0.990 302 V HN 0.117 nan 8.190 nan 0.000 0.477 303 D N 5.249 125.612 120.400 -0.062 0.000 2.402 303 D HA 0.080 4.828 4.640 0.180 0.000 0.235 303 D C 0.897 177.189 176.300 -0.013 0.000 1.226 303 D CA 0.184 54.181 54.000 -0.005 0.000 0.918 303 D CB 1.380 42.205 40.800 0.043 0.000 1.043 303 D HN 0.842 nan 8.370 nan 0.000 0.506 304 Q N 2.868 122.664 119.800 -0.007 0.000 2.112 304 Q HA -0.208 4.240 4.340 0.180 0.000 0.206 304 Q C 1.188 177.171 176.000 -0.028 0.000 0.987 304 Q CA 1.359 57.171 55.803 0.015 0.000 0.858 304 Q CB 0.355 29.117 28.738 0.039 0.000 0.905 304 Q HN 0.477 nan 8.270 nan 0.000 0.420 305 E N -0.013 120.186 120.200 -0.003 0.000 2.051 305 E HA -0.175 4.283 4.350 0.180 0.000 0.192 305 E C 1.884 178.449 176.600 -0.057 0.000 0.991 305 E CA 1.152 57.555 56.400 0.004 0.000 0.799 305 E CB -0.340 29.422 29.700 0.103 0.000 0.748 305 E HN 0.480 nan 8.360 nan 0.000 0.449 306 A N 1.290 124.109 122.820 -0.003 0.000 1.933 306 A HA -0.214 4.214 4.320 0.180 0.000 0.218 306 A C 2.170 179.685 177.584 -0.116 0.000 1.175 306 A CA 1.388 53.376 52.037 -0.082 0.000 0.628 306 A CB -0.356 18.659 19.000 0.023 0.000 0.814 306 A HN 0.113 nan 8.150 nan 0.000 0.444 307 Q N -0.243 119.515 119.800 -0.071 0.000 2.049 307 Q HA -0.110 4.338 4.340 0.180 0.000 0.198 307 Q C 2.048 177.967 176.000 -0.135 0.000 0.971 307 Q CA 1.624 57.403 55.803 -0.039 0.000 0.833 307 Q CB -0.268 28.498 28.738 0.047 0.000 0.896 307 Q HN 0.719 nan 8.270 nan 0.000 0.434 308 K N -0.666 119.542 120.400 -0.320 0.000 2.103 308 K HA -0.214 4.214 4.320 0.180 0.000 0.207 308 K C 2.057 178.548 176.600 -0.182 0.000 1.048 308 K CA 1.437 57.451 56.287 -0.455 0.000 0.930 308 K CB -0.186 32.010 32.500 -0.507 0.000 0.716 308 K HN 0.232 nan 8.250 nan 0.000 0.444 309 H N 0.281 119.156 119.070 -0.325 0.000 2.357 309 H HA -0.098 4.566 4.556 0.180 0.000 0.301 309 H C 1.838 176.991 175.328 -0.291 0.000 1.082 309 H CA 1.365 57.161 56.048 -0.420 0.000 1.342 309 H CB -0.066 29.126 29.762 -0.949 0.000 1.389 309 H HN 0.052 nan 8.280 nan 0.000 0.511 310 L N -0.534 120.559 121.223 -0.217 0.000 1.989 310 L HA -0.151 4.297 4.340 0.180 0.000 0.211 310 L C 2.111 178.889 176.870 -0.154 0.000 1.071 310 L CA 2.105 56.841 54.840 -0.172 0.000 0.749 310 L CB -1.085 40.910 42.059 -0.107 0.000 0.890 310 L HN 0.485 nan 8.230 nan 0.000 0.431 311 W N 0.556 121.691 121.300 -0.276 0.000 2.331 311 W HA -0.248 4.520 4.660 0.180 0.000 0.291 311 W C 2.105 178.566 176.519 -0.096 0.000 1.214 311 W CA 1.847 59.066 57.345 -0.209 0.000 1.228 311 W CB -0.060 29.301 29.460 -0.166 0.000 1.135 311 W HN 0.260 nan 8.180 nan 0.000 0.537 312 D N -0.286 120.195 120.400 0.134 0.000 2.183 312 D HA -0.134 4.614 4.640 0.180 0.000 0.203 312 D C 2.092 178.471 176.300 0.131 0.000 0.969 312 D CA 1.526 55.615 54.000 0.148 0.000 0.842 312 D CB -0.480 40.422 40.800 0.171 0.000 0.957 312 D HN 0.232 nan 8.370 nan 0.000 0.484 313 I N -0.125 120.442 120.570 -0.006 0.000 2.315 313 I HA -0.253 4.025 4.170 0.180 0.000 0.248 313 I C 1.890 178.188 176.117 0.302 0.000 1.117 313 I CA 0.771 62.144 61.300 0.122 0.000 1.404 313 I CB -0.164 37.800 38.000 -0.060 0.000 1.071 313 I HN -0.031 nan 8.210 nan 0.000 0.419 314 Y N 1.014 121.276 120.300 -0.063 0.000 2.184 314 Y HA -0.067 4.591 4.550 0.180 0.000 0.290 314 Y C 1.800 177.530 175.900 -0.284 0.000 1.129 314 Y CA 0.957 58.969 58.100 -0.147 0.000 1.144 314 Y CB -0.391 37.896 38.460 -0.288 0.000 0.995 314 Y HN 0.196 nan 8.280 nan 0.000 0.513 315 N N -0.180 118.373 118.700 -0.244 0.000 2.328 315 N HA 0.092 4.940 4.740 0.180 0.000 0.247 315 N C 0.091 175.538 175.510 -0.105 0.000 1.165 315 N CA 0.449 53.270 53.050 -0.382 0.000 0.873 315 N CB 0.588 38.384 38.487 -1.151 0.000 1.125 315 N HN 0.338 nan 8.380 nan 0.000 0.513 316 T N -4.747 109.840 114.554 0.056 0.000 2.676 316 T HA 0.495 4.953 4.350 0.180 0.000 0.269 316 T C 0.477 175.257 174.700 0.133 0.000 0.952 316 T CA -0.091 62.067 62.100 0.096 0.000 1.040 316 T CB 0.930 69.848 68.868 0.083 0.000 1.352 316 T HN -0.077 nan 8.240 nan 0.000 0.554 317 D N -1.389 119.052 120.400 0.067 0.000 2.431 317 D HA 0.309 5.057 4.640 0.180 0.000 0.213 317 D C 1.304 177.578 176.300 -0.043 0.000 1.130 317 D CA 0.317 54.342 54.000 0.042 0.000 0.834 317 D CB -0.188 40.626 40.800 0.024 0.000 0.985 317 D HN 0.737 nan 8.370 nan 0.000 0.504 318 E N -1.062 119.066 120.200 -0.120 0.000 2.046 318 E HA -0.072 4.386 4.350 0.180 0.000 0.190 318 E C 0.971 177.312 176.600 -0.432 0.000 0.982 318 E CA 1.258 57.428 56.400 -0.383 0.000 0.800 318 E CB 0.056 29.332 29.700 -0.708 0.000 0.756 318 E HN 0.739 nan 8.360 nan 0.000 0.449 319 Y N -1.293 119.005 120.300 -0.003 0.000 2.581 319 Y HA 0.297 4.955 4.550 0.180 0.000 0.271 319 Y C 0.096 175.945 175.900 -0.085 0.000 1.100 319 Y CA -0.410 57.674 58.100 -0.026 0.000 1.281 319 Y CB 1.392 39.831 38.460 -0.035 0.000 1.237 319 Y HN -0.183 nan 8.280 nan 0.000 0.514 320 V N 0.549 120.459 119.914 -0.007 0.000 2.686 320 V HA 0.668 4.897 4.120 0.180 0.000 0.306 320 V C -0.684 175.164 176.094 -0.410 0.000 1.065 320 V CA -1.464 60.669 62.300 -0.279 0.000 0.894 320 V CB 1.582 33.107 31.823 -0.497 0.000 1.004 320 V HN 0.120 nan 8.190 nan 0.000 0.424 321 A N 4.968 127.582 122.820 -0.344 0.000 2.343 321 A HA 0.680 5.108 4.320 0.180 0.000 0.305 321 A C -0.829 176.568 177.584 -0.311 0.000 1.308 321 A CA -0.053 51.845 52.037 -0.231 0.000 0.949 321 A CB -0.276 18.651 19.000 -0.123 0.000 1.148 321 A HN 0.710 nan 8.150 nan 0.000 0.545 322 Y N 3.177 123.444 120.300 -0.057 0.000 2.335 322 Y HA 0.383 5.042 4.550 0.180 0.000 0.323 322 Y C -0.642 175.229 175.900 -0.049 0.000 1.224 322 Y CA -1.454 56.603 58.100 -0.071 0.000 1.241 322 Y CB 0.837 39.245 38.460 -0.087 0.000 1.235 322 Y HN 0.616 nan 8.280 nan 0.000 0.492 323 P HA 0.016 nan 4.420 nan 0.000 0.224 323 P C -0.996 176.350 177.300 0.075 0.000 1.157 323 P CA 0.934 64.080 63.100 0.077 0.000 0.799 323 P CB 0.432 32.178 31.700 0.076 0.000 0.809 324 D N -2.920 117.532 120.400 0.087 0.000 2.671 324 D HA 0.134 4.882 4.640 0.180 0.000 0.273 324 D C -0.480 175.802 176.300 -0.030 0.000 1.264 324 D CA -0.641 53.382 54.000 0.039 0.000 0.788 324 D CB -0.133 40.710 40.800 0.073 0.000 1.324 324 D HN -0.438 nan 8.370 nan 0.000 0.424 325 D N -0.902 119.444 120.400 -0.090 0.000 2.363 325 D HA -0.024 4.724 4.640 0.180 0.000 0.220 325 D C 0.850 177.058 176.300 -0.154 0.000 0.994 325 D CA 0.648 54.512 54.000 -0.226 0.000 0.890 325 D CB 0.294 40.930 40.800 -0.274 0.000 0.906 325 D HN 0.529 nan 8.370 nan 0.000 0.530 326 E N -0.054 120.141 120.200 -0.008 0.000 2.538 326 E HA 0.015 4.473 4.350 0.180 0.000 0.207 326 E C 0.570 177.253 176.600 0.138 0.000 1.002 326 E CA -0.325 56.124 56.400 0.082 0.000 0.952 326 E CB -0.267 29.506 29.700 0.122 0.000 1.031 326 E HN 0.208 nan 8.360 nan 0.000 0.476 327 L N 2.707 123.930 121.223 -0.000 0.000 2.418 327 L HA 0.087 4.535 4.340 0.180 0.000 0.274 327 L C -0.161 176.509 176.870 -0.332 0.000 1.135 327 L CA -0.178 54.425 54.840 -0.395 0.000 0.870 327 L CB 0.618 42.465 42.059 -0.353 0.000 1.154 327 L HN -0.094 nan 8.230 nan 0.000 0.462 328 Q N 3.858 123.446 119.800 -0.353 0.000 2.230 328 Q HA 0.523 4.971 4.340 0.180 0.000 0.248 328 Q C -0.873 174.966 176.000 -0.268 0.000 0.915 328 Q CA -0.438 55.273 55.803 -0.153 0.000 0.900 328 Q CB 2.172 31.007 28.738 0.162 0.000 1.229 328 Q HN 0.506 nan 8.270 nan 0.000 0.439 329 V N 0.062 119.898 119.914 -0.131 0.000 2.735 329 V HA 0.913 5.141 4.120 0.180 0.000 0.310 329 V C -0.873 175.407 176.094 0.311 0.000 1.061 329 V CA -0.992 61.211 62.300 -0.161 0.000 0.913 329 V CB 1.981 33.372 31.823 -0.719 0.000 1.005 329 V HN 0.807 nan 8.190 nan 0.000 0.428 330 A N 2.787 125.910 122.820 0.506 0.000 2.437 330 A HA 0.940 5.368 4.320 0.180 0.000 0.293 330 A C -0.469 177.425 177.584 0.517 0.000 1.038 330 A CA -0.047 52.330 52.037 0.566 0.000 0.708 330 A CB 1.876 21.173 19.000 0.494 0.000 1.251 330 A HN 1.440 nan 8.150 nan 0.000 0.409 331 S N 0.580 116.559 115.700 0.464 0.000 2.596 331 S HA 0.912 5.490 4.470 0.180 0.000 0.270 331 S C -0.783 174.008 174.600 0.319 0.000 1.155 331 S CA -0.532 57.915 58.200 0.411 0.000 0.827 331 S CB 1.910 65.358 63.200 0.413 0.000 1.130 331 S HN 1.028 nan 8.310 nan 0.000 0.467 332 T N 1.596 116.325 114.554 0.292 0.000 2.928 332 T HA 0.586 5.044 4.350 0.180 0.000 0.296 332 T C -1.114 173.725 174.700 0.232 0.000 1.000 332 T CA -0.322 61.923 62.100 0.241 0.000 0.989 332 T CB 0.818 69.810 68.868 0.206 0.000 1.005 332 T HN 0.587 nan 8.240 nan 0.000 0.442 333 I N 2.787 123.487 120.570 0.216 0.000 2.378 333 I HA 0.531 4.809 4.170 0.180 0.000 0.291 333 I C -0.268 175.983 176.117 0.223 0.000 0.992 333 I CA -0.701 60.731 61.300 0.220 0.000 1.154 333 I CB 1.654 39.752 38.000 0.164 0.000 1.315 333 I HN 0.318 nan 8.210 nan 0.000 0.448 334 V N 4.726 124.793 119.914 0.254 0.000 2.581 334 V HA 0.301 4.529 4.120 0.180 0.000 0.303 334 V C -0.253 175.997 176.094 0.259 0.000 1.041 334 V CA -0.768 61.654 62.300 0.203 0.000 0.907 334 V CB 2.102 34.010 31.823 0.141 0.000 0.994 334 V HN 0.676 nan 8.190 nan 0.000 0.442 335 D N 3.154 123.645 120.400 0.151 0.000 2.352 335 D HA 0.096 4.844 4.640 0.180 0.000 0.245 335 D C 1.038 177.334 176.300 -0.006 0.000 1.224 335 D CA 0.040 54.043 54.000 0.005 0.000 0.879 335 D CB 1.818 42.594 40.800 -0.039 0.000 1.057 335 D HN 0.270 nan 8.370 nan 0.000 0.491 336 V N 3.821 123.738 119.914 0.006 0.000 2.453 336 V HA -0.293 3.935 4.120 0.180 0.000 0.252 336 V C 2.429 178.598 176.094 0.124 0.000 1.068 336 V CA 2.324 64.678 62.300 0.089 0.000 1.070 336 V CB -0.521 31.368 31.823 0.109 0.000 0.664 336 V HN 0.672 nan 8.190 nan 0.000 0.461 337 S N 0.714 116.421 115.700 0.012 0.000 2.446 337 S HA -0.085 4.493 4.470 0.180 0.000 0.225 337 S C 1.368 175.828 174.600 -0.233 0.000 1.016 337 S CA 1.014 59.219 58.200 0.008 0.000 0.943 337 S CB -0.400 62.769 63.200 -0.052 0.000 0.786 337 S HN 0.907 nan 8.310 nan 0.000 0.508 338 N N -0.581 117.878 118.700 -0.402 0.000 2.168 338 N HA 0.283 5.132 4.740 0.180 0.000 0.216 338 N C 1.074 176.144 175.510 -0.733 0.000 1.259 338 N CA 0.250 52.834 53.050 -0.777 0.000 0.902 338 N CB 0.553 38.811 38.487 -0.383 0.000 1.079 338 N HN 0.528 nan 8.380 nan 0.000 0.507 339 G N 1.678 110.309 108.800 -0.282 0.000 2.137 339 G HA2 -0.275 3.793 3.960 0.180 0.000 0.237 339 G HA3 -0.275 3.793 3.960 0.180 0.000 0.237 339 G C -0.484 174.341 174.900 -0.125 0.000 1.002 339 G CA -0.106 44.939 45.100 -0.091 0.000 0.702 339 G HN 0.335 nan 8.290 nan 0.000 0.515 340 K N 0.657 120.992 120.400 -0.109 0.000 2.316 340 K HA 0.453 4.882 4.320 0.180 0.000 0.289 340 K C 0.685 177.262 176.600 -0.039 0.000 1.070 340 K CA -0.628 55.610 56.287 -0.082 0.000 0.928 340 K CB 1.891 34.372 32.500 -0.033 0.000 1.039 340 K HN 0.065 nan 8.250 nan 0.000 0.480 341 V N 5.800 125.627 119.914 -0.145 0.000 2.485 341 V HA -0.043 4.185 4.120 0.180 0.000 0.287 341 V C 1.303 177.503 176.094 0.177 0.000 1.022 341 V CA 0.336 62.599 62.300 -0.062 0.000 1.067 341 V CB -0.094 31.492 31.823 -0.395 0.000 0.967 341 V HN 0.723 nan 8.190 nan 0.000 0.479 342 I N 2.503 123.201 120.570 0.215 0.000 3.939 342 I HA 0.711 4.989 4.170 0.180 0.000 0.313 342 I C 0.767 176.990 176.117 0.176 0.000 1.274 342 I CA 0.465 61.881 61.300 0.194 0.000 1.301 342 I CB 0.382 38.491 38.000 0.182 0.000 1.105 342 I HN 0.517 nan 8.210 nan 0.000 0.427 343 A N 0.688 123.653 122.820 0.241 0.000 2.547 343 A HA 0.792 5.220 4.320 0.180 0.000 0.297 343 A C -1.176 176.584 177.584 0.292 0.000 1.056 343 A CA -0.365 51.807 52.037 0.226 0.000 0.688 343 A CB 1.529 20.594 19.000 0.108 0.000 1.282 343 A HN 0.310 nan 8.150 nan 0.000 0.400 344 Q N 0.444 120.436 119.800 0.321 0.000 2.320 344 Q HA 0.686 5.134 4.340 0.180 0.000 0.272 344 Q C -2.518 173.598 176.000 0.192 0.000 1.023 344 Q CA -0.602 55.368 55.803 0.278 0.000 0.855 344 Q CB 2.194 31.131 28.738 0.332 0.000 1.367 344 Q HN 0.825 nan 8.270 nan 0.000 0.406 345 L N 2.552 123.854 121.223 0.133 0.000 2.676 345 L HA 0.507 4.955 4.340 0.180 0.000 0.262 345 L C 0.098 177.068 176.870 0.166 0.000 0.965 345 L CA 0.265 55.126 54.840 0.035 0.000 0.920 345 L CB 1.877 43.733 42.059 -0.338 0.000 1.260 345 L HN 0.793 nan 8.230 nan 0.000 0.422 346 G N 2.346 111.255 108.800 0.182 0.000 3.088 346 G HA2 0.578 4.646 3.960 0.180 0.000 0.217 346 G HA3 0.578 4.646 3.960 0.180 0.000 0.217 346 G C 0.206 175.259 174.900 0.254 0.000 1.159 346 G CA 0.661 45.893 45.100 0.220 0.000 0.760 346 G HN 0.786 nan 8.290 nan 0.000 0.550 347 A N 0.349 123.327 122.820 0.262 0.000 2.574 347 A HA 0.805 5.233 4.320 0.180 0.000 0.297 347 A C -0.800 176.928 177.584 0.239 0.000 1.062 347 A CA -1.024 51.154 52.037 0.234 0.000 0.686 347 A CB 1.293 20.387 19.000 0.157 0.000 1.285 347 A HN 0.453 nan 8.150 nan 0.000 0.403 348 R N 1.246 121.856 120.500 0.182 0.000 2.561 348 R HA 0.728 5.176 4.340 0.180 0.000 0.297 348 R C -0.994 175.356 176.300 0.084 0.000 0.969 348 R CA -0.520 55.633 56.100 0.090 0.000 0.879 348 R CB 0.887 31.222 30.300 0.058 0.000 1.178 348 R HN 0.841 nan 8.270 nan 0.000 0.445 349 H N 2.532 121.540 119.070 -0.103 0.000 3.304 349 H HA -0.101 4.563 4.556 0.180 0.000 0.323 349 H C -1.038 174.297 175.328 0.012 0.000 0.959 349 H CA 0.468 56.483 56.048 -0.056 0.000 1.005 349 H CB -0.167 29.544 29.762 -0.085 0.000 1.553 349 H HN 0.713 nan 8.280 nan 0.000 0.352 350 Q N 2.040 121.897 119.800 0.095 0.000 2.788 350 Q HA 0.172 4.620 4.340 0.180 0.000 0.285 350 Q C 0.661 176.711 176.000 0.082 0.000 1.063 350 Q CA -0.226 55.634 55.803 0.094 0.000 0.958 350 Q CB 1.179 29.974 28.738 0.096 0.000 1.211 350 Q HN 0.341 nan 8.270 nan 0.000 0.478 351 S N 0.928 116.678 115.700 0.084 0.000 2.881 351 S HA -0.011 4.567 4.470 0.180 0.000 0.228 351 S C 0.514 175.142 174.600 0.048 0.000 0.965 351 S CA 0.105 58.346 58.200 0.067 0.000 0.998 351 S CB -0.117 63.125 63.200 0.071 0.000 0.795 351 S HN 0.443 nan 8.310 nan 0.000 0.518 352 S N 1.210 116.938 115.700 0.046 0.000 2.216 352 S HA 0.308 4.887 4.470 0.180 0.000 0.156 352 S C -0.756 173.860 174.600 0.027 0.000 1.665 352 S CA -0.946 57.274 58.200 0.033 0.000 1.262 352 S CB 0.086 63.307 63.200 0.036 0.000 1.207 352 S HN 0.115 nan 8.310 nan 0.000 0.427 353 N N 2.441 121.148 118.700 0.012 0.000 2.605 353 N HA 0.095 4.943 4.740 0.180 0.000 0.282 353 N C -0.452 175.047 175.510 -0.018 0.000 1.206 353 N CA 0.154 53.198 53.050 -0.009 0.000 1.074 353 N CB 1.246 39.711 38.487 -0.036 0.000 1.434 353 N HN 0.654 nan 8.380 nan 0.000 0.506 354 V N 1.460 121.374 119.914 0.001 0.000 2.394 354 V HA 0.258 4.486 4.120 0.180 0.000 0.282 354 V C 0.374 176.473 176.094 0.007 0.000 1.031 354 V CA -0.619 61.687 62.300 0.011 0.000 0.881 354 V CB 1.340 33.182 31.823 0.032 0.000 0.982 354 V HN 0.445 nan 8.190 nan 0.000 0.451 355 S N 6.677 122.378 115.700 0.002 0.000 2.563 355 S HA 0.287 4.865 4.470 0.180 0.000 0.294 355 S C -0.156 174.475 174.600 0.053 0.000 1.279 355 S CA 0.398 58.561 58.200 -0.062 0.000 1.069 355 S CB -0.642 62.580 63.200 0.037 0.000 0.828 355 S HN 0.924 nan 8.310 nan 0.000 0.497 356 F N -0.220 119.792 119.950 0.103 0.000 2.905 356 F HA -0.193 4.441 4.527 0.180 0.000 0.291 356 F C 1.320 177.133 175.800 0.021 0.000 1.002 356 F CA 0.224 58.240 58.000 0.027 0.000 0.978 356 F CB -2.190 36.798 39.000 -0.020 0.000 1.036 356 F HN 0.724 nan 8.300 nan 0.000 0.820 357 G N 0.455 109.331 108.800 0.127 0.000 2.583 357 G HA2 0.390 4.458 3.960 0.180 0.000 0.275 357 G HA3 0.390 4.458 3.960 0.180 0.000 0.275 357 G C 0.282 175.230 174.900 0.081 0.000 1.342 357 G CA -0.861 44.295 45.100 0.093 0.000 1.030 357 G HN 0.295 nan 8.290 nan 0.000 0.520 358 I N 1.502 122.107 120.570 0.058 0.000 2.574 358 I HA -0.027 4.251 4.170 0.180 0.000 0.291 358 I C 0.503 176.642 176.117 0.037 0.000 1.131 358 I CA -0.553 60.770 61.300 0.038 0.000 1.352 358 I CB -0.500 37.516 38.000 0.026 0.000 1.431 358 I HN 0.279 nan 8.210 nan 0.000 0.543 359 N N 5.563 124.281 118.700 0.030 0.000 2.434 359 N HA -0.060 4.788 4.740 0.180 0.000 0.273 359 N C 1.023 176.539 175.510 0.010 0.000 1.210 359 N CA 0.165 53.233 53.050 0.031 0.000 0.992 359 N CB 0.464 38.959 38.487 0.013 0.000 1.355 359 N HN 0.361 nan 8.380 nan 0.000 0.495 360 Q N 3.359 123.163 119.800 0.007 0.000 2.291 360 Q HA 0.034 4.482 4.340 0.180 0.000 0.206 360 Q C 1.490 177.461 176.000 -0.048 0.000 0.976 360 Q CA 1.527 57.289 55.803 -0.069 0.000 0.875 360 Q CB -0.176 28.492 28.738 -0.117 0.000 0.927 360 Q HN 0.673 nan 8.270 nan 0.000 0.450 361 A N -0.581 122.272 122.820 0.054 0.000 2.067 361 A HA -0.052 4.377 4.320 0.180 0.000 0.219 361 A C 1.770 179.414 177.584 0.101 0.000 1.158 361 A CA 1.519 53.630 52.037 0.123 0.000 0.661 361 A CB -0.318 18.784 19.000 0.169 0.000 0.801 361 A HN 0.404 nan 8.150 nan 0.000 0.452 362 V N -4.289 115.653 119.914 0.046 0.000 3.645 362 V HA 0.226 4.454 4.120 0.180 0.000 0.275 362 V C 0.112 176.209 176.094 0.004 0.000 1.356 362 V CA -0.365 61.953 62.300 0.030 0.000 1.051 362 V CB -0.241 31.585 31.823 0.005 0.000 0.828 362 V HN 0.188 nan 8.190 nan 0.000 0.441 363 E N 2.578 122.769 120.200 -0.016 0.000 2.383 363 E HA 0.249 4.707 4.350 0.180 0.000 0.264 363 E C 1.059 177.652 176.600 -0.013 0.000 1.050 363 E CA 0.898 57.279 56.400 -0.032 0.000 0.896 363 E CB 1.634 31.295 29.700 -0.065 0.000 0.982 363 E HN 0.627 nan 8.360 nan 0.000 0.424 364 T N -1.628 112.934 114.554 0.014 0.000 3.085 364 T HA 0.012 4.470 4.350 0.180 0.000 0.264 364 T C 0.658 175.407 174.700 0.082 0.000 1.019 364 T CA -0.379 61.765 62.100 0.074 0.000 0.910 364 T CB -0.287 68.629 68.868 0.081 0.000 1.059 364 T HN 0.460 nan 8.240 nan 0.000 0.542 365 N N 1.466 120.175 118.700 0.015 0.000 2.501 365 N HA -0.006 4.842 4.740 0.180 0.000 0.195 365 N C -0.117 175.400 175.510 0.012 0.000 1.213 365 N CA -0.353 52.710 53.050 0.021 0.000 0.864 365 N CB 0.156 38.644 38.487 0.002 0.000 0.999 365 N HN 0.134 nan 8.380 nan 0.000 0.454 366 R N 0.929 121.431 120.500 0.004 0.000 2.670 366 R HA 0.219 4.667 4.340 0.180 0.000 0.289 366 R C -1.110 175.260 176.300 0.116 0.000 0.965 366 R CA -0.757 55.351 56.100 0.013 0.000 0.899 366 R CB 1.248 31.461 30.300 -0.144 0.000 1.173 366 R HN 0.066 nan 8.270 nan 0.000 0.456 367 D N 0.903 121.365 120.400 0.104 0.000 2.371 367 D HA 0.012 4.760 4.640 0.180 0.000 0.256 367 D C 0.127 176.502 176.300 0.125 0.000 1.193 367 D CA -0.022 54.064 54.000 0.144 0.000 0.881 367 D CB 0.493 41.339 40.800 0.077 0.000 1.143 367 D HN 0.410 nan 8.370 nan 0.000 0.473 368 W N 3.528 124.913 121.300 0.141 0.000 3.256 368 W HA 0.218 4.985 4.660 0.178 0.000 0.269 368 W C 1.879 178.468 176.519 0.117 0.000 1.310 368 W CA 0.332 57.766 57.345 0.148 0.000 1.673 368 W CB -0.206 29.343 29.460 0.148 0.000 1.115 368 W HN 0.728 nan 8.180 nan 0.000 0.686 369 G N 0.970 109.918 108.800 0.248 0.000 2.698 369 G HA2 -0.471 3.597 3.960 0.180 0.000 0.346 369 G HA3 -0.471 3.597 3.960 0.180 0.000 0.346 369 G C 1.489 176.501 174.900 0.186 0.000 1.287 369 G CA 1.530 46.733 45.100 0.171 0.000 0.990 369 G HN 0.167 nan 8.290 nan 0.000 0.545 370 S N 0.628 116.415 115.700 0.145 0.000 2.423 370 S HA -0.089 4.489 4.470 0.180 0.000 0.231 370 S C 2.574 177.270 174.600 0.160 0.000 1.014 370 S CA 2.484 60.761 58.200 0.128 0.000 0.965 370 S CB -0.594 62.659 63.200 0.089 0.000 0.785 370 S HN 1.441 nan 8.310 nan 0.000 0.495 371 T N 0.062 114.745 114.554 0.215 0.000 3.025 371 T HA 0.005 4.463 4.350 0.180 0.000 0.270 371 T C 1.552 176.443 174.700 0.319 0.000 1.126 371 T CA 0.725 62.990 62.100 0.275 0.000 1.105 371 T CB -0.346 68.726 68.868 0.340 0.000 0.884 371 T HN 0.152 nan 8.240 nan 0.000 0.522 372 M N 0.840 120.598 119.600 0.263 0.000 2.419 372 M HA 0.201 4.789 4.480 0.180 0.000 0.264 372 M C 2.068 178.452 176.300 0.140 0.000 1.082 372 M CA 0.811 56.240 55.300 0.216 0.000 1.119 372 M CB -0.769 31.965 32.600 0.224 0.000 1.398 372 M HN 0.379 nan 8.290 nan 0.000 0.453 373 K N 0.434 120.890 120.400 0.093 0.000 2.020 373 K HA -0.178 4.250 4.320 0.180 0.000 0.212 373 K C -0.545 176.004 176.600 -0.086 0.000 1.050 373 K CA 1.594 57.842 56.287 -0.066 0.000 0.929 373 K CB -1.509 30.956 32.500 -0.058 0.000 0.714 373 K HN 0.205 nan 8.250 nan 0.000 0.443 374 P HA -0.184 nan 4.420 nan 0.000 0.215 374 P C 1.448 178.889 177.300 0.236 0.000 1.153 374 P CA 1.377 64.577 63.100 0.167 0.000 0.853 374 P CB -0.176 31.617 31.700 0.155 0.000 0.788 375 I N -5.162 115.540 120.570 0.220 0.000 3.226 375 I HA 0.042 4.320 4.170 0.180 0.000 0.277 375 I C 0.978 177.232 176.117 0.228 0.000 1.243 375 I CA 1.150 62.593 61.300 0.239 0.000 1.459 375 I CB -0.882 37.158 38.000 0.067 0.000 1.093 375 I HN -0.170 nan 8.210 nan 0.000 0.453 376 T N -0.245 114.377 114.554 0.113 0.000 3.023 376 T HA 0.155 4.613 4.350 0.180 0.000 0.249 376 T C 1.022 175.705 174.700 -0.028 0.000 1.050 376 T CA 0.370 62.519 62.100 0.081 0.000 1.088 376 T CB 0.208 69.134 68.868 0.098 0.000 0.946 376 T HN 0.360 nan 8.240 nan 0.000 0.480 377 D N -0.034 120.282 120.400 -0.140 0.000 3.234 377 D HA 0.175 4.923 4.640 0.180 0.000 0.281 377 D C 1.736 177.924 176.300 -0.186 0.000 1.405 377 D CA 0.355 54.197 54.000 -0.263 0.000 1.115 377 D CB -0.262 40.193 40.800 -0.574 0.000 1.198 377 D HN 0.336 nan 8.370 nan 0.000 0.388 378 Y N 1.917 122.213 120.300 -0.007 0.000 2.243 378 Y HA 0.056 4.714 4.550 0.180 0.000 0.293 378 Y C 2.604 178.465 175.900 -0.066 0.000 1.124 378 Y CA 0.613 58.708 58.100 -0.009 0.000 1.159 378 Y CB -0.129 38.337 38.460 0.009 0.000 1.008 378 Y HN -0.045 nan 8.280 nan 0.000 0.527 379 A N 0.925 123.788 122.820 0.072 0.000 1.865 379 A HA -0.143 4.285 4.320 0.180 0.000 0.217 379 A C -0.307 177.023 177.584 -0.424 0.000 1.191 379 A CA 1.674 53.688 52.037 -0.037 0.000 0.623 379 A CB -1.832 17.318 19.000 0.250 0.000 0.826 379 A HN 0.256 nan 8.150 nan 0.000 0.444 380 P HA -0.107 nan 4.420 nan 0.000 0.216 380 P C 1.760 178.940 177.300 -0.201 0.000 1.153 380 P CA 1.930 64.601 63.100 -0.716 0.000 0.848 380 P CB -0.184 31.228 31.700 -0.480 0.000 0.787 381 A N -0.394 122.328 122.820 -0.163 0.000 1.892 381 A HA -0.220 4.208 4.320 0.180 0.000 0.218 381 A C 2.253 179.750 177.584 -0.146 0.000 1.188 381 A CA 1.859 53.785 52.037 -0.185 0.000 0.631 381 A CB -1.766 17.079 19.000 -0.258 0.000 0.822 381 A HN 0.122 nan 8.150 nan 0.000 0.447 382 L N -1.206 119.969 121.223 -0.080 0.000 2.027 382 L HA -0.186 4.262 4.340 0.180 0.000 0.206 382 L C 2.661 179.472 176.870 -0.099 0.000 1.074 382 L CA 1.711 56.528 54.840 -0.038 0.000 0.745 382 L CB -0.542 41.516 42.059 -0.001 0.000 0.898 382 L HN 0.534 nan 8.230 nan 0.000 0.433 383 E N 0.458 120.529 120.200 -0.216 0.000 2.049 383 E HA -0.265 4.193 4.350 0.180 0.000 0.198 383 E C 1.525 177.889 176.600 -0.393 0.000 1.007 383 E CA 1.891 58.074 56.400 -0.362 0.000 0.809 383 E CB -0.350 28.968 29.700 -0.636 0.000 0.749 383 E HN 0.544 nan 8.360 nan 0.000 0.450 384 Y N -0.431 119.812 120.300 -0.096 0.000 2.470 384 Y HA 0.316 4.972 4.550 0.177 0.000 0.302 384 Y C 1.174 177.037 175.900 -0.063 0.000 1.194 384 Y CA 0.100 58.159 58.100 -0.068 0.000 1.271 384 Y CB 0.225 38.634 38.460 -0.084 0.000 1.092 384 Y HN 0.222 nan 8.280 nan 0.000 0.513 385 G N 0.405 109.216 108.800 0.018 0.000 2.338 385 G HA2 -0.267 3.801 3.960 0.180 0.000 0.296 385 G HA3 -0.267 3.801 3.960 0.180 0.000 0.296 385 G C 0.682 175.585 174.900 0.004 0.000 1.040 385 G CA 0.607 45.718 45.100 0.018 0.000 1.004 385 G HN 0.355 nan 8.290 nan 0.000 0.509 386 V N -1.003 118.868 119.914 -0.071 0.000 2.878 386 V HA 0.200 4.428 4.120 0.180 0.000 0.250 386 V C 0.901 176.915 176.094 -0.133 0.000 1.075 386 V CA 1.130 63.325 62.300 -0.176 0.000 1.096 386 V CB -0.261 31.353 31.823 -0.348 0.000 0.724 386 V HN 0.463 nan 8.190 nan 0.000 0.467 387 Y N -0.792 119.498 120.300 -0.018 0.000 2.524 387 Y HA 0.488 5.156 4.550 0.197 0.000 0.344 387 Y C 0.788 176.662 175.900 -0.044 0.000 1.012 387 Y CA -2.138 55.934 58.100 -0.047 0.000 1.068 387 Y CB 1.130 39.542 38.460 -0.080 0.000 1.249 387 Y HN -0.084 nan 8.280 nan 0.000 0.468 388 D N -0.132 120.340 120.400 0.121 0.000 2.423 388 D HA 0.080 4.828 4.640 0.180 0.000 0.212 388 D C -0.180 176.100 176.300 -0.034 0.000 1.060 388 D CA 0.697 54.733 54.000 0.059 0.000 0.872 388 D CB 0.659 41.514 40.800 0.093 0.000 1.012 388 D HN 0.417 nan 8.370 nan 0.000 0.503 389 S N -1.575 114.025 115.700 -0.167 0.000 2.565 389 S HA 0.197 4.775 4.470 0.180 0.000 0.269 389 S C 0.782 175.122 174.600 -0.432 0.000 1.153 389 S CA -0.359 57.591 58.200 -0.417 0.000 0.835 389 S CB 1.331 63.970 63.200 -0.936 0.000 1.122 389 S HN -0.056 nan 8.310 nan 0.000 0.462 390 T N -1.472 112.835 114.554 -0.412 0.000 3.139 390 T HA 0.103 4.561 4.350 0.180 0.000 0.267 390 T C 1.317 175.693 174.700 -0.540 0.000 1.164 390 T CA 0.962 62.869 62.100 -0.321 0.000 1.075 390 T CB -0.475 68.328 68.868 -0.108 0.000 0.904 390 T HN 1.136 nan 8.240 nan 0.000 0.540 391 A N 0.626 122.952 122.820 -0.822 0.000 2.390 391 A HA 0.390 4.818 4.320 0.180 0.000 0.232 391 A C 1.091 178.263 177.584 -0.687 0.000 1.233 391 A CA -0.345 51.022 52.037 -1.116 0.000 0.907 391 A CB -0.165 18.167 19.000 -1.114 0.000 0.967 391 A HN 0.437 nan 8.150 nan 0.000 0.512 392 T N 2.609 116.828 114.554 -0.557 0.000 2.866 392 T HA 0.121 4.579 4.350 0.180 0.000 0.293 392 T C 0.334 174.748 174.700 -0.476 0.000 1.005 392 T CA 0.575 62.402 62.100 -0.455 0.000 1.162 392 T CB 0.035 68.581 68.868 -0.537 0.000 0.968 392 T HN 0.194 nan 8.240 nan 0.000 0.530 393 I N 4.627 124.999 120.570 -0.329 0.000 2.436 393 I HA 0.182 4.460 4.170 0.180 0.000 0.289 393 I C 0.576 176.500 176.117 -0.322 0.000 1.083 393 I CA 0.076 61.224 61.300 -0.252 0.000 1.372 393 I CB 0.218 38.153 38.000 -0.108 0.000 1.408 393 I HN 0.333 nan 8.210 nan 0.000 0.516 394 V N 7.791 127.497 119.914 -0.346 0.000 3.096 394 V HA 0.444 4.672 4.120 0.180 0.000 0.319 394 V C -0.522 175.440 176.094 -0.219 0.000 1.103 394 V CA -0.609 61.416 62.300 -0.458 0.000 1.016 394 V CB 2.197 33.780 31.823 -0.400 0.000 1.090 394 V HN 0.779 nan 8.190 nan 0.000 0.449 395 H N 2.385 121.430 119.070 -0.041 0.000 2.541 395 H HA 0.440 4.977 4.556 -0.032 0.000 0.316 395 H C -1.225 174.097 175.328 -0.011 0.000 1.043 395 H CA -0.548 55.489 56.048 -0.019 0.000 1.232 395 H CB 1.254 31.003 29.762 -0.022 0.000 1.406 395 H HN 0.577 nan 8.280 nan 0.000 0.469 396 D N 3.684 124.183 120.400 0.166 0.000 2.514 396 D HA 0.051 4.799 4.640 0.180 0.000 0.267 396 D C -0.370 176.071 176.300 0.235 0.000 1.165 396 D CA -0.605 53.499 54.000 0.174 0.000 0.958 396 D CB 0.236 41.141 40.800 0.174 0.000 0.992 396 D HN 0.753 nan 8.370 nan 0.000 0.506 397 E N 0.752 121.036 120.200 0.141 0.000 2.339 397 E HA 0.608 5.066 4.350 0.180 0.000 0.262 397 E C -2.663 173.747 176.600 -0.316 0.000 0.934 397 E CA -2.617 53.754 56.400 -0.049 0.000 0.802 397 E CB 1.089 30.752 29.700 -0.061 0.000 1.275 397 E HN -0.073 nan 8.360 nan 0.000 0.427 398 P HA -0.091 nan 4.420 nan 0.000 0.259 398 P C -1.595 175.593 177.300 -0.186 0.000 1.163 398 P CA 0.897 63.535 63.100 -0.770 0.000 0.760 398 P CB -0.229 31.108 31.700 -0.606 0.000 0.762 399 Y N 2.957 123.123 120.300 -0.223 0.000 2.552 399 Y HA 0.460 5.119 4.550 0.183 0.000 0.337 399 Y C -1.131 174.653 175.900 -0.194 0.000 1.094 399 Y CA -0.976 57.024 58.100 -0.167 0.000 1.028 399 Y CB 1.755 40.142 38.460 -0.122 0.000 1.321 399 Y HN 0.191 nan 8.280 nan 0.000 0.456 400 N N 2.477 120.704 118.700 -0.788 0.000 2.314 400 N HA 0.282 5.131 4.740 0.180 0.000 0.304 400 N C -1.720 173.444 175.510 -0.576 0.000 1.073 400 N CA -0.607 52.128 53.050 -0.525 0.000 0.822 400 N CB 1.048 39.325 38.487 -0.351 0.000 1.280 400 N HN 0.554 nan 8.380 nan 0.000 0.489 401 Y N 1.443 121.622 120.300 -0.202 0.000 2.729 401 Y HA 0.046 4.708 4.550 0.187 0.000 0.331 401 Y C -1.529 174.231 175.900 -0.233 0.000 1.208 401 Y CA -0.679 57.342 58.100 -0.131 0.000 1.521 401 Y CB 0.026 38.481 38.460 -0.008 0.000 1.233 401 Y HN 0.356 nan 8.280 nan 0.000 0.539 402 P HA 0.042 nan 4.420 nan 0.000 0.264 402 P C 0.748 178.026 177.300 -0.037 0.000 1.193 402 P CA 1.383 64.331 63.100 -0.253 0.000 0.763 402 P CB 0.658 32.056 31.700 -0.504 0.000 0.810 403 G N 1.051 109.839 108.800 -0.020 0.000 2.195 403 G HA2 -0.190 3.878 3.960 0.180 0.000 0.246 403 G HA3 -0.190 3.878 3.960 0.180 0.000 0.246 403 G C 0.313 175.226 174.900 0.022 0.000 0.984 403 G CA 0.324 45.443 45.100 0.031 0.000 0.633 403 G HN 0.822 nan 8.290 nan 0.000 0.525 404 T N -0.741 113.819 114.554 0.010 0.000 2.883 404 T HA 0.562 5.020 4.350 0.180 0.000 0.301 404 T C -0.074 174.623 174.700 -0.005 0.000 1.158 404 T CA -0.257 61.853 62.100 0.015 0.000 1.007 404 T CB 1.231 70.123 68.868 0.040 0.000 1.186 404 T HN -0.020 nan 8.240 nan 0.000 0.499 405 N N 1.757 120.457 118.700 -0.001 0.000 2.362 405 N HA 0.127 4.975 4.740 0.180 0.000 0.211 405 N C -0.304 175.216 175.510 0.016 0.000 1.170 405 N CA 0.153 53.197 53.050 -0.010 0.000 0.828 405 N CB 0.244 38.727 38.487 -0.007 0.000 1.034 405 N HN 0.521 nan 8.380 nan 0.000 0.475 406 T N 2.076 116.666 114.554 0.060 0.000 2.771 406 T HA 0.332 4.790 4.350 0.180 0.000 0.291 406 T C -2.497 172.275 174.700 0.119 0.000 0.954 406 T CA -1.368 60.806 62.100 0.124 0.000 1.045 406 T CB 1.880 70.846 68.868 0.164 0.000 0.917 406 T HN 0.046 nan 8.240 nan 0.000 0.484 407 P HA 0.326 nan 4.420 nan 0.000 0.282 407 P C -0.817 176.308 177.300 -0.291 0.000 1.249 407 P CA -0.652 62.281 63.100 -0.278 0.000 0.806 407 P CB 0.586 31.904 31.700 -0.637 0.000 0.984 408 V N 4.065 123.782 119.914 -0.329 0.000 2.353 408 V HA 0.179 4.408 4.120 0.180 0.000 0.264 408 V C -0.153 175.843 176.094 -0.163 0.000 1.049 408 V CA -0.217 61.923 62.300 -0.267 0.000 0.896 408 V CB -1.226 30.403 31.823 -0.323 0.000 1.025 408 V HN 0.414 nan 8.190 nan 0.000 0.475 409 Y N 3.086 123.440 120.300 0.090 0.000 2.307 409 Y HA 0.378 5.038 4.550 0.183 0.000 0.324 409 Y C 0.970 176.851 175.900 -0.032 0.000 1.238 409 Y CA -0.360 57.759 58.100 0.031 0.000 1.280 409 Y CB 0.833 39.318 38.460 0.041 0.000 1.248 409 Y HN 0.497 nan 8.280 nan 0.000 0.508 410 N N 1.738 120.432 118.700 -0.010 0.000 2.482 410 N HA 0.007 4.855 4.740 0.180 0.000 0.279 410 N C 0.933 176.428 175.510 -0.024 0.000 1.182 410 N CA -0.639 52.365 53.050 -0.075 0.000 0.969 410 N CB 0.661 38.961 38.487 -0.312 0.000 1.201 410 N HN 0.930 nan 8.380 nan 0.000 0.523 411 W N 1.493 122.803 121.300 0.017 0.000 2.325 411 W HA -0.185 4.583 4.660 0.179 0.000 0.299 411 W C 0.314 176.888 176.519 0.092 0.000 1.215 411 W CA 1.556 58.960 57.345 0.099 0.000 1.244 411 W CB -0.567 29.004 29.460 0.186 0.000 1.140 411 W HN 0.488 nan 8.180 nan 0.000 0.523 412 D N -0.463 119.252 120.400 -1.141 0.000 2.339 412 D HA -0.056 4.693 4.640 0.180 0.000 0.217 412 D C 1.269 177.258 176.300 -0.518 0.000 1.050 412 D CA 0.143 53.456 54.000 -1.145 0.000 0.856 412 D CB -0.429 39.388 40.800 -1.638 0.000 0.922 412 D HN -0.029 nan 8.370 nan 0.000 0.518 413 R N -1.091 119.186 120.500 -0.372 0.000 3.977 413 R HA -0.102 4.346 4.340 0.180 0.000 0.428 413 R C 0.843 176.924 176.300 -0.365 0.000 1.079 413 R CA 1.072 57.032 56.100 -0.233 0.000 1.269 413 R CB -2.283 27.947 30.300 -0.117 0.000 1.856 413 R HN 0.469 nan 8.270 nan 0.000 0.551 414 G N -1.035 107.495 108.800 -0.450 0.000 2.537 414 G HA2 0.566 4.634 3.960 0.180 0.000 0.297 414 G HA3 0.566 4.634 3.960 0.180 0.000 0.297 414 G C -1.035 173.483 174.900 -0.636 0.000 1.310 414 G CA -0.444 44.444 45.100 -0.352 0.000 1.027 414 G HN 0.095 nan 8.290 nan 0.000 0.505 415 Y N -1.077 119.293 120.300 0.117 0.000 2.332 415 Y HA 0.323 4.979 4.550 0.177 0.000 0.325 415 Y C -0.022 176.059 175.900 0.301 0.000 1.054 415 Y CA -0.811 57.372 58.100 0.139 0.000 1.119 415 Y CB 1.869 40.378 38.460 0.081 0.000 1.168 415 Y HN 0.347 nan 8.280 nan 0.000 0.439 416 F N 1.518 121.552 119.950 0.139 0.000 2.699 416 F HA 0.144 4.771 4.527 0.166 0.000 0.298 416 F C 1.682 177.553 175.800 0.118 0.000 1.154 416 F CA 0.742 58.817 58.000 0.124 0.000 1.457 416 F CB -0.719 38.372 39.000 0.152 0.000 1.106 416 F HN 0.827 nan 8.300 nan 0.000 0.585 417 G N 0.440 109.419 108.800 0.299 0.000 2.528 417 G HA2 -0.312 3.756 3.960 0.180 0.000 0.262 417 G HA3 -0.312 3.756 3.960 0.180 0.000 0.262 417 G C -0.068 174.930 174.900 0.163 0.000 1.200 417 G CA -0.328 44.877 45.100 0.176 0.000 0.951 417 G HN 0.207 nan 8.290 nan 0.000 0.566 418 N N 1.739 120.502 118.700 0.106 0.000 2.431 418 N HA 0.504 5.352 4.740 0.180 0.000 0.265 418 N C 0.419 175.971 175.510 0.071 0.000 1.184 418 N CA 0.934 54.041 53.050 0.095 0.000 0.943 418 N CB -0.045 38.475 38.487 0.055 0.000 1.080 418 N HN 0.853 nan 8.380 nan 0.000 0.477 419 I N -2.382 118.232 120.570 0.073 0.000 2.969 419 I HA 0.559 4.837 4.170 0.180 0.000 0.307 419 I C 0.284 176.374 176.117 -0.045 0.000 1.149 419 I CA -1.192 60.145 61.300 0.062 0.000 1.008 419 I CB 1.931 40.088 38.000 0.262 0.000 1.232 419 I HN 0.199 nan 8.210 nan 0.000 0.435 420 T N 0.653 115.151 114.554 -0.094 0.000 2.898 420 T HA 0.194 4.652 4.350 0.180 0.000 0.301 420 T C 0.948 175.510 174.700 -0.231 0.000 1.049 420 T CA -0.594 61.349 62.100 -0.263 0.000 1.095 420 T CB 1.468 70.057 68.868 -0.466 0.000 0.976 420 T HN 0.707 nan 8.240 nan 0.000 0.539 421 L N 1.079 122.069 121.223 -0.389 0.000 2.021 421 L HA -0.190 4.258 4.340 0.180 0.000 0.215 421 L C 2.874 179.542 176.870 -0.336 0.000 1.074 421 L CA 2.318 56.897 54.840 -0.435 0.000 0.760 421 L CB -1.066 40.683 42.059 -0.517 0.000 0.889 421 L HN 0.994 nan 8.230 nan 0.000 0.433 422 Q N -1.873 117.804 119.800 -0.205 0.000 2.002 422 Q HA -0.327 4.121 4.340 0.180 0.000 0.204 422 Q C 2.349 178.367 176.000 0.030 0.000 0.988 422 Q CA 2.412 58.188 55.803 -0.044 0.000 0.843 422 Q CB -0.634 28.216 28.738 0.186 0.000 0.908 422 Q HN 0.623 nan 8.270 nan 0.000 0.420 423 Y N 0.304 120.594 120.300 -0.017 0.000 2.256 423 Y HA -0.178 4.476 4.550 0.173 0.000 0.288 423 Y C 2.035 177.940 175.900 0.008 0.000 1.155 423 Y CA 1.318 59.434 58.100 0.027 0.000 1.203 423 Y CB -0.477 38.020 38.460 0.060 0.000 0.980 423 Y HN 0.320 nan 8.280 nan 0.000 0.530 424 A N -0.482 122.327 122.820 -0.018 0.000 1.902 424 A HA -0.171 4.257 4.320 0.180 0.000 0.217 424 A C 2.109 179.622 177.584 -0.118 0.000 1.181 424 A CA 1.700 53.681 52.037 -0.092 0.000 0.623 424 A CB -1.025 17.891 19.000 -0.140 0.000 0.818 424 A HN 0.477 nan 8.150 nan 0.000 0.443 425 L N -0.498 120.613 121.223 -0.186 0.000 2.156 425 L HA -0.074 4.374 4.340 0.180 0.000 0.208 425 L C 2.354 179.192 176.870 -0.053 0.000 1.095 425 L CA 2.216 57.008 54.840 -0.080 0.000 0.770 425 L CB -0.608 41.352 42.059 -0.165 0.000 0.914 425 L HN 0.580 nan 8.230 nan 0.000 0.439 426 Q N -1.223 118.514 119.800 -0.103 0.000 2.020 426 Q HA -0.172 4.276 4.340 0.180 0.000 0.198 426 Q C 1.849 177.767 176.000 -0.137 0.000 0.974 426 Q CA 1.317 57.061 55.803 -0.099 0.000 0.829 426 Q CB 0.026 28.717 28.738 -0.078 0.000 0.894 426 Q HN 0.502 nan 8.270 nan 0.000 0.433 427 Q N 0.037 119.683 119.800 -0.255 0.000 2.435 427 Q HA 0.013 4.461 4.340 0.180 0.000 0.207 427 Q C 0.343 176.276 176.000 -0.111 0.000 0.956 427 Q CA 0.545 56.228 55.803 -0.200 0.000 0.917 427 Q CB 0.457 29.015 28.738 -0.300 0.000 0.997 427 Q HN 0.350 nan 8.270 nan 0.000 0.497 428 S N 1.250 116.899 115.700 -0.085 0.000 3.727 428 S HA -0.115 4.463 4.470 0.180 0.000 0.444 428 S C -0.672 173.933 174.600 0.008 0.000 0.867 428 S CA -0.044 58.154 58.200 -0.003 0.000 1.324 428 S CB -0.487 62.717 63.200 0.007 0.000 0.890 428 S HN 0.233 nan 8.310 nan 0.000 0.599 429 R N 2.555 123.036 120.500 -0.032 0.000 2.349 429 R HA 0.382 4.830 4.340 0.180 0.000 0.299 429 R C 1.197 177.506 176.300 0.015 0.000 1.027 429 R CA -0.763 55.301 56.100 -0.061 0.000 0.958 429 R CB 0.327 30.539 30.300 -0.147 0.000 1.047 429 R HN 0.428 nan 8.270 nan 0.000 0.468 430 N N 1.033 119.741 118.700 0.014 0.000 2.300 430 N HA -0.086 4.762 4.740 0.180 0.000 0.179 430 N C 1.610 177.105 175.510 -0.025 0.000 1.016 430 N CA 0.647 53.712 53.050 0.025 0.000 0.876 430 N CB 0.039 38.559 38.487 0.055 0.000 0.979 430 N HN 0.196 nan 8.380 nan 0.000 0.432 431 V N 2.888 122.783 119.914 -0.032 0.000 2.237 431 V HA -0.142 4.086 4.120 0.180 0.000 0.245 431 V C -0.623 175.352 176.094 -0.198 0.000 1.046 431 V CA 1.853 64.090 62.300 -0.105 0.000 1.007 431 V CB -1.517 30.318 31.823 0.020 0.000 0.638 431 V HN 0.252 nan 8.190 nan 0.000 0.445 432 P HA -0.131 nan 4.420 nan 0.000 0.220 432 P C 1.538 178.873 177.300 0.058 0.000 1.148 432 P CA 2.027 65.107 63.100 -0.033 0.000 0.803 432 P CB -0.041 31.676 31.700 0.028 0.000 0.782 433 A N 0.329 123.189 122.820 0.067 0.000 1.845 433 A HA -0.129 4.299 4.320 0.180 0.000 0.215 433 A C 2.486 180.025 177.584 -0.075 0.000 1.195 433 A CA 2.103 54.132 52.037 -0.013 0.000 0.616 433 A CB -1.651 17.334 19.000 -0.025 0.000 0.832 433 A HN 0.035 nan 8.150 nan 0.000 0.443 434 V N 0.296 120.163 119.914 -0.079 0.000 2.255 434 V HA -0.311 3.917 4.120 0.180 0.000 0.247 434 V C 2.587 178.626 176.094 -0.091 0.000 1.051 434 V CA 2.432 64.704 62.300 -0.048 0.000 1.018 434 V CB -0.891 30.877 31.823 -0.091 0.000 0.641 434 V HN 0.775 nan 8.190 nan 0.000 0.445 435 E N -0.115 119.899 120.200 -0.309 0.000 2.130 435 E HA -0.255 4.203 4.350 0.180 0.000 0.196 435 E C 2.152 178.699 176.600 -0.088 0.000 0.998 435 E CA 1.909 58.116 56.400 -0.322 0.000 0.806 435 E CB -0.119 29.212 29.700 -0.614 0.000 0.738 435 E HN 0.649 nan 8.360 nan 0.000 0.459 436 T N 1.245 115.775 114.554 -0.039 0.000 2.867 436 T HA -0.134 4.324 4.350 0.180 0.000 0.268 436 T C 1.705 176.386 174.700 -0.031 0.000 1.057 436 T CA 0.854 62.955 62.100 0.003 0.000 1.136 436 T CB -0.167 68.789 68.868 0.146 0.000 0.874 436 T HN 0.131 nan 8.240 nan 0.000 0.466 437 L N 1.884 123.110 121.223 0.006 0.000 2.083 437 L HA 0.018 4.466 4.340 0.180 0.000 0.209 437 L C 2.039 178.998 176.870 0.149 0.000 1.083 437 L CA 1.674 56.557 54.840 0.072 0.000 0.752 437 L CB -0.750 41.404 42.059 0.157 0.000 0.899 437 L HN 0.264 nan 8.230 nan 0.000 0.433 438 N N -0.964 117.837 118.700 0.169 0.000 2.244 438 N HA -0.199 4.649 4.740 0.180 0.000 0.183 438 N C 1.628 177.191 175.510 0.089 0.000 1.016 438 N CA 0.903 54.068 53.050 0.191 0.000 0.866 438 N CB 0.053 38.565 38.487 0.043 0.000 0.980 438 N HN 0.419 nan 8.380 nan 0.000 0.430 439 K N 0.060 120.469 120.400 0.016 0.000 2.243 439 K HA 0.018 4.446 4.320 0.180 0.000 0.201 439 K C 1.915 178.469 176.600 -0.076 0.000 1.051 439 K CA 0.421 56.686 56.287 -0.037 0.000 0.970 439 K CB 0.307 32.756 32.500 -0.085 0.000 0.755 439 K HN 0.041 nan 8.250 nan 0.000 0.465 440 V N 0.841 120.704 119.914 -0.084 0.000 2.358 440 V HA -0.054 4.174 4.120 0.180 0.000 0.246 440 V C 0.968 176.998 176.094 -0.108 0.000 1.047 440 V CA 1.317 63.553 62.300 -0.106 0.000 1.035 440 V CB -0.752 31.012 31.823 -0.098 0.000 0.658 440 V HN 0.614 nan 8.190 nan 0.000 0.452 441 G N -1.210 107.563 108.800 -0.045 0.000 2.788 441 G HA2 -0.132 3.936 3.960 0.180 0.000 0.686 441 G HA3 -0.132 3.936 3.960 0.180 0.000 0.686 441 G C -0.113 174.745 174.900 -0.070 0.000 1.147 441 G CA -0.193 44.880 45.100 -0.045 0.000 0.755 441 G HN 0.140 nan 8.290 nan 0.000 0.634 442 L N 1.128 122.301 121.223 -0.083 0.000 2.141 442 L HA -0.036 4.412 4.340 0.180 0.000 0.209 442 L C 2.769 179.572 176.870 -0.113 0.000 1.094 442 L CA 1.621 56.380 54.840 -0.135 0.000 0.763 442 L CB -0.307 41.605 42.059 -0.245 0.000 0.908 442 L HN 0.743 nan 8.230 nan 0.000 0.437 443 N N -0.256 118.378 118.700 -0.110 0.000 2.039 443 N HA -0.179 4.669 4.740 0.180 0.000 0.193 443 N C 1.898 177.343 175.510 -0.108 0.000 1.044 443 N CA 0.995 53.985 53.050 -0.100 0.000 0.847 443 N CB -0.027 38.402 38.487 -0.096 0.000 1.030 443 N HN 0.219 nan 8.380 nan 0.000 0.422 444 R N 0.699 121.090 120.500 -0.182 0.000 2.119 444 R HA -0.179 4.269 4.340 0.180 0.000 0.246 444 R C 2.236 178.470 176.300 -0.110 0.000 1.146 444 R CA 1.530 57.447 56.100 -0.305 0.000 0.962 444 R CB -0.331 29.608 30.300 -0.603 0.000 0.863 444 R HN 0.272 nan 8.270 nan 0.000 0.442 445 A N 0.931 123.716 122.820 -0.058 0.000 1.897 445 A HA -0.169 4.259 4.320 0.180 0.000 0.215 445 A C 2.040 179.677 177.584 0.088 0.000 1.181 445 A CA 1.269 53.333 52.037 0.045 0.000 0.620 445 A CB -0.320 18.688 19.000 0.014 0.000 0.821 445 A HN 0.209 nan 8.150 nan 0.000 0.443 446 K N -0.803 119.614 120.400 0.029 0.000 2.063 446 K HA -0.141 4.287 4.320 0.180 0.000 0.208 446 K C 2.055 178.665 176.600 0.017 0.000 1.048 446 K CA 1.858 58.158 56.287 0.022 0.000 0.928 446 K CB -0.300 32.194 32.500 -0.010 0.000 0.713 446 K HN 0.467 nan 8.250 nan 0.000 0.442 447 T N 0.569 115.141 114.554 0.029 0.000 2.708 447 T HA -0.166 4.292 4.350 0.180 0.000 0.266 447 T C 1.415 176.164 174.700 0.082 0.000 1.037 447 T CA 1.497 63.623 62.100 0.042 0.000 1.146 447 T CB -0.368 68.531 68.868 0.051 0.000 0.865 447 T HN 0.266 nan 8.240 nan 0.000 0.435 448 F N 1.299 121.260 119.950 0.018 0.000 2.134 448 F HA -0.013 4.625 4.527 0.185 0.000 0.299 448 F C 1.965 177.710 175.800 -0.092 0.000 1.097 448 F CA 1.094 59.102 58.000 0.013 0.000 1.264 448 F CB -0.241 38.819 39.000 0.099 0.000 1.001 448 F HN 0.051 nan 8.300 nan 0.000 0.479 449 L N -0.102 121.133 121.223 0.021 0.000 2.083 449 L HA -0.251 4.197 4.340 0.180 0.000 0.209 449 L C 2.000 178.709 176.870 -0.269 0.000 1.083 449 L CA 1.682 56.439 54.840 -0.138 0.000 0.752 449 L CB -0.931 41.074 42.059 -0.091 0.000 0.899 449 L HN 0.233 nan 8.230 nan 0.000 0.433 450 N N -0.060 118.517 118.700 -0.205 0.000 2.120 450 N HA -0.153 4.695 4.740 0.180 0.000 0.188 450 N C 1.827 177.137 175.510 -0.333 0.000 1.024 450 N CA 1.026 53.942 53.050 -0.223 0.000 0.852 450 N CB -0.269 38.141 38.487 -0.128 0.000 1.003 450 N HN 0.363 nan 8.380 nan 0.000 0.424 451 G N 0.499 109.084 108.800 -0.357 0.000 2.559 451 G HA2 -0.084 3.984 3.960 0.180 0.000 0.216 451 G HA3 -0.084 3.984 3.960 0.180 0.000 0.216 451 G C 1.127 175.619 174.900 -0.679 0.000 1.126 451 G CA 0.303 45.148 45.100 -0.425 0.000 0.778 451 G HN 0.192 nan 8.290 nan 0.000 0.543 452 L N -0.088 120.673 121.223 -0.769 0.000 2.769 452 L HA 0.342 4.790 4.340 0.180 0.000 0.240 452 L C 1.745 177.985 176.870 -1.050 0.000 1.163 452 L CA 0.289 54.581 54.840 -0.912 0.000 0.962 452 L CB 0.417 42.095 42.059 -0.635 0.000 1.258 452 L HN 0.247 nan 8.230 nan 0.000 0.513 453 G N 0.921 109.117 108.800 -1.007 0.000 2.148 453 G HA2 -0.274 3.794 3.960 0.180 0.000 0.254 453 G HA3 -0.274 3.794 3.960 0.180 0.000 0.254 453 G C 0.063 174.761 174.900 -0.337 0.000 0.981 453 G CA 0.091 44.803 45.100 -0.647 0.000 0.670 453 G HN 0.313 nan 8.290 nan 0.000 0.528 454 I N -0.062 120.305 120.570 -0.337 0.000 2.530 454 I HA 0.702 4.980 4.170 0.180 0.000 0.297 454 I C -0.355 175.591 176.117 -0.286 0.000 1.011 454 I CA -0.896 60.234 61.300 -0.284 0.000 1.107 454 I CB 2.179 40.004 38.000 -0.291 0.000 1.285 454 I HN 0.082 nan 8.210 nan 0.000 0.436 455 D N 2.797 123.027 120.400 -0.284 0.000 2.599 455 D HA 0.510 5.258 4.640 0.180 0.000 0.252 455 D C -1.740 174.401 176.300 -0.266 0.000 1.232 455 D CA -0.284 53.592 54.000 -0.207 0.000 0.819 455 D CB 1.791 42.614 40.800 0.039 0.000 1.401 455 D HN 0.282 nan 8.370 nan 0.000 0.429 456 Y N 0.319 120.650 120.300 0.051 0.000 2.536 456 Y HA 0.370 5.028 4.550 0.179 0.000 0.347 456 Y C -1.380 174.245 175.900 -0.459 0.000 1.000 456 Y CA -1.721 56.284 58.100 -0.159 0.000 1.051 456 Y CB 2.068 40.465 38.460 -0.104 0.000 1.259 456 Y HN 0.205 nan 8.280 nan 0.000 0.468 457 P HA -0.109 nan 4.420 nan 0.000 0.216 457 P C 0.152 177.327 177.300 -0.209 0.000 1.153 457 P CA 1.213 63.982 63.100 -0.552 0.000 0.848 457 P CB 0.563 31.943 31.700 -0.534 0.000 0.787 458 S N -0.971 114.650 115.700 -0.133 0.000 2.677 458 S HA 0.505 5.083 4.470 0.180 0.000 0.283 458 S C -0.909 173.538 174.600 -0.255 0.000 1.159 458 S CA -0.786 57.314 58.200 -0.167 0.000 1.001 458 S CB 0.476 63.626 63.200 -0.083 0.000 1.032 458 S HN -0.058 nan 8.310 nan 0.000 0.487 459 I N 5.968 126.340 120.570 -0.330 0.000 2.365 459 I HA 0.509 4.787 4.170 0.180 0.000 0.291 459 I C -0.552 175.197 176.117 -0.614 0.000 1.004 459 I CA -0.139 60.971 61.300 -0.316 0.000 1.311 459 I CB 0.333 38.301 38.000 -0.053 0.000 1.401 459 I HN 0.696 nan 8.210 nan 0.000 0.491 460 H N 5.667 124.587 119.070 -0.250 0.000 2.865 460 H HA 0.169 4.833 4.556 0.179 0.000 0.372 460 H C -0.209 175.018 175.328 -0.168 0.000 1.173 460 H CA -0.491 55.411 56.048 -0.243 0.000 1.147 460 H CB 1.189 30.843 29.762 -0.180 0.000 1.805 460 H HN 0.605 nan 8.280 nan 0.000 0.553 461 Y N 0.921 121.306 120.300 0.141 0.000 2.241 461 Y HA -0.304 4.357 4.550 0.184 0.000 0.286 461 Y C 2.839 178.879 175.900 0.233 0.000 1.166 461 Y CA 1.524 59.737 58.100 0.188 0.000 1.203 461 Y CB 0.107 38.738 38.460 0.285 0.000 0.977 461 Y HN 0.589 nan 8.280 nan 0.000 0.529 462 S N 0.171 116.017 115.700 0.243 0.000 2.420 462 S HA -0.273 4.305 4.470 0.180 0.000 0.237 462 S C 1.405 176.087 174.600 0.136 0.000 1.023 462 S CA 1.783 60.068 58.200 0.142 0.000 0.991 462 S CB -0.810 62.352 63.200 -0.063 0.000 0.792 462 S HN 0.579 nan 8.310 nan 0.000 0.488 463 N N 1.705 120.446 118.700 0.068 0.000 2.512 463 N HA 0.239 5.088 4.740 0.180 0.000 0.183 463 N C 1.704 177.278 175.510 0.107 0.000 1.073 463 N CA 0.653 53.710 53.050 0.012 0.000 0.911 463 N CB -0.331 38.056 38.487 -0.166 0.000 0.964 463 N HN 0.623 nan 8.380 nan 0.000 0.447 464 A N 0.859 123.764 122.820 0.142 0.000 2.121 464 A HA -0.032 4.396 4.320 0.180 0.000 0.218 464 A C 1.560 179.199 177.584 0.092 0.000 1.154 464 A CA 0.850 52.953 52.037 0.109 0.000 0.679 464 A CB -0.559 18.516 19.000 0.124 0.000 0.795 464 A HN 0.517 nan 8.150 nan 0.000 0.458 465 I N -5.462 115.189 120.570 0.135 0.000 3.813 465 I HA 0.479 4.757 4.170 0.180 0.000 0.323 465 I C -0.099 176.105 176.117 0.144 0.000 1.536 465 I CA -0.158 61.221 61.300 0.132 0.000 1.083 465 I CB 0.564 38.649 38.000 0.142 0.000 1.265 465 I HN 0.003 nan 8.210 nan 0.000 0.507 466 S N 0.571 116.359 115.700 0.147 0.000 2.548 466 S HA 0.316 4.894 4.470 0.180 0.000 0.278 466 S C 0.414 175.120 174.600 0.177 0.000 1.150 466 S CA 0.108 58.397 58.200 0.148 0.000 0.907 466 S CB 1.577 64.836 63.200 0.099 0.000 1.108 466 S HN 0.368 nan 8.310 nan 0.000 0.459 467 S N 3.112 118.967 115.700 0.259 0.000 2.671 467 S HA 0.152 4.730 4.470 0.180 0.000 0.220 467 S C 0.328 175.101 174.600 0.289 0.000 0.951 467 S CA -0.148 58.268 58.200 0.360 0.000 0.932 467 S CB -0.660 62.786 63.200 0.411 0.000 0.777 467 S HN 0.640 nan 8.310 nan 0.000 0.508 468 N N 2.252 121.033 118.700 0.135 0.000 2.452 468 N HA 0.211 5.059 4.740 0.180 0.000 0.266 468 N C -0.269 175.236 175.510 -0.009 0.000 1.209 468 N CA 0.493 53.586 53.050 0.071 0.000 0.929 468 N CB 0.826 39.328 38.487 0.024 0.000 1.063 468 N HN 0.351 nan 8.380 nan 0.000 0.472 469 T N 0.446 115.043 114.554 0.073 0.000 2.883 469 T HA 0.387 4.845 4.350 0.180 0.000 0.284 469 T C 1.273 175.997 174.700 0.040 0.000 1.041 469 T CA -0.082 62.061 62.100 0.072 0.000 1.007 469 T CB 0.815 69.859 68.868 0.293 0.000 1.220 469 T HN 0.608 nan 8.240 nan 0.000 0.552 470 T N -1.184 113.384 114.554 0.023 0.000 3.040 470 T HA 0.262 4.720 4.350 0.180 0.000 0.252 470 T C 1.158 175.884 174.700 0.043 0.000 1.064 470 T CA 0.185 62.289 62.100 0.007 0.000 1.110 470 T CB 0.081 68.936 68.868 -0.022 0.000 0.921 470 T HN 0.440 nan 8.240 nan 0.000 0.480 471 E N 2.132 122.386 120.200 0.089 0.000 2.062 471 E HA 0.105 4.563 4.350 0.180 0.000 0.196 471 E C 1.659 178.362 176.600 0.171 0.000 0.949 471 E CA 1.561 58.056 56.400 0.158 0.000 0.889 471 E CB -0.359 29.524 29.700 0.305 0.000 0.928 471 E HN 0.625 nan 8.360 nan 0.000 0.476 472 S N 0.609 116.454 115.700 0.243 0.000 3.358 472 S HA -0.291 4.287 4.470 0.180 0.000 0.309 472 S C 0.722 175.377 174.600 0.090 0.000 1.247 472 S CA 1.552 59.847 58.200 0.158 0.000 0.961 472 S CB -2.204 61.064 63.200 0.114 0.000 1.074 472 S HN 0.258 nan 8.310 nan 0.000 0.625 473 D N 1.949 122.415 120.400 0.109 0.000 2.218 473 D HA -0.027 4.721 4.640 0.180 0.000 0.204 473 D C 1.734 178.022 176.300 -0.019 0.000 0.976 473 D CA 1.709 55.738 54.000 0.049 0.000 0.853 473 D CB 0.118 40.960 40.800 0.072 0.000 0.939 473 D HN 0.856 nan 8.370 nan 0.000 0.481 474 K N -0.697 119.652 120.400 -0.085 0.000 3.157 474 K HA 0.112 4.540 4.320 0.180 0.000 0.309 474 K C 1.069 177.538 176.600 -0.217 0.000 1.183 474 K CA -0.320 55.860 56.287 -0.179 0.000 1.198 474 K CB -0.448 31.901 32.500 -0.252 0.000 3.317 474 K HN -0.032 nan 8.250 nan 0.000 1.071 475 K N 0.369 120.526 120.400 -0.404 0.000 2.393 475 K HA 0.172 4.600 4.320 0.180 0.000 0.193 475 K C -0.065 176.402 176.600 -0.223 0.000 1.026 475 K CA -0.210 55.895 56.287 -0.304 0.000 1.064 475 K CB -0.325 31.988 32.500 -0.313 0.000 0.833 475 K HN 0.203 nan 8.250 nan 0.000 0.521 476 Y N 1.697 121.985 120.300 -0.021 0.000 2.411 476 Y HA 0.257 4.915 4.550 0.180 0.000 0.333 476 Y C 1.449 177.368 175.900 0.032 0.000 1.186 476 Y CA 0.532 58.630 58.100 -0.003 0.000 1.381 476 Y CB 0.909 39.411 38.460 0.069 0.000 1.273 476 Y HN 0.396 nan 8.280 nan 0.000 0.546 477 G N 0.841 109.768 108.800 0.213 0.000 2.568 477 G HA2 0.109 4.177 3.960 0.180 0.000 0.222 477 G HA3 0.109 4.177 3.960 0.180 0.000 0.222 477 G C -1.294 173.637 174.900 0.051 0.000 1.321 477 G CA -0.549 44.691 45.100 0.233 0.000 0.893 477 G HN 1.193 nan 8.290 nan 0.000 0.569 478 A N -0.604 122.270 122.820 0.090 0.000 2.374 478 A HA 0.986 5.414 4.320 0.180 0.000 0.305 478 A C 0.115 177.643 177.584 -0.093 0.000 1.053 478 A CA 0.875 52.839 52.037 -0.121 0.000 0.726 478 A CB 1.537 20.368 19.000 -0.282 0.000 1.229 478 A HN 2.388 nan 8.150 nan 0.000 0.431 479 S N 0.576 116.174 115.700 -0.169 0.000 2.638 479 S HA 0.559 5.137 4.470 0.180 0.000 0.302 479 S C 1.099 175.608 174.600 -0.151 0.000 1.096 479 S CA 0.114 58.323 58.200 0.015 0.000 0.953 479 S CB 1.429 64.651 63.200 0.036 0.000 1.107 479 S HN 1.696 nan 8.310 nan 0.000 0.503 480 S N -0.125 115.683 115.700 0.181 0.000 2.419 480 S HA -0.224 4.354 4.470 0.180 0.000 0.235 480 S C 1.417 176.053 174.600 0.060 0.000 1.019 480 S CA 1.374 59.675 58.200 0.168 0.000 0.982 480 S CB -0.735 62.741 63.200 0.459 0.000 0.789 480 S HN 0.806 nan 8.310 nan 0.000 0.490 481 E N 1.572 121.812 120.200 0.067 0.000 2.017 481 E HA -0.176 4.282 4.350 0.180 0.000 0.193 481 E C 1.965 178.576 176.600 0.018 0.000 0.997 481 E CA 1.229 57.671 56.400 0.069 0.000 0.804 481 E CB -0.161 29.596 29.700 0.094 0.000 0.757 481 E HN 0.628 nan 8.360 nan 0.000 0.448 482 K N -0.477 119.896 120.400 -0.045 0.000 2.217 482 K HA -0.058 4.370 4.320 0.180 0.000 0.202 482 K C 2.141 178.685 176.600 -0.092 0.000 1.051 482 K CA 0.827 57.077 56.287 -0.061 0.000 0.952 482 K CB 0.032 32.465 32.500 -0.111 0.000 0.736 482 K HN 0.200 nan 8.250 nan 0.000 0.453 483 M N 0.231 119.710 119.600 -0.202 0.000 2.123 483 M HA -0.013 4.575 4.480 0.180 0.000 0.263 483 M C 2.436 178.766 176.300 0.050 0.000 1.069 483 M CA 1.249 56.444 55.300 -0.176 0.000 1.133 483 M CB -1.025 31.211 32.600 -0.606 0.000 1.356 483 M HN 0.112 nan 8.290 nan 0.000 0.415 484 A N 0.496 123.340 122.820 0.039 0.000 1.908 484 A HA -0.055 4.373 4.320 0.180 0.000 0.218 484 A C 2.417 180.107 177.584 0.177 0.000 1.181 484 A CA 2.323 54.450 52.037 0.150 0.000 0.627 484 A CB -0.987 18.105 19.000 0.153 0.000 0.818 484 A HN 0.481 nan 8.150 nan 0.000 0.445 485 A N -0.491 122.411 122.820 0.136 0.000 1.972 485 A HA 0.198 4.626 4.320 0.180 0.000 0.219 485 A C 2.431 180.137 177.584 0.203 0.000 1.169 485 A CA 2.007 54.147 52.037 0.172 0.000 0.635 485 A CB -0.788 18.358 19.000 0.244 0.000 0.810 485 A HN 1.001 nan 8.150 nan 0.000 0.446 486 A N -1.657 121.234 122.820 0.119 0.000 1.898 486 A HA 0.057 4.485 4.320 0.180 0.000 0.214 486 A C 2.009 179.497 177.584 -0.159 0.000 1.183 486 A CA 1.220 53.220 52.037 -0.062 0.000 0.622 486 A CB -0.691 18.237 19.000 -0.120 0.000 0.824 486 A HN 0.507 nan 8.150 nan 0.000 0.444 487 Y N 0.127 120.398 120.300 -0.050 0.000 2.421 487 Y HA 0.017 4.675 4.550 0.180 0.000 0.292 487 Y C 2.737 178.606 175.900 -0.053 0.000 1.136 487 Y CA 0.398 58.555 58.100 0.095 0.000 1.255 487 Y CB -0.395 38.301 38.460 0.394 0.000 0.991 487 Y HN 0.340 nan 8.280 nan 0.000 0.552 488 A N -0.114 122.780 122.820 0.124 0.000 1.972 488 A HA -0.102 4.327 4.320 0.180 0.000 0.219 488 A C 2.443 179.990 177.584 -0.061 0.000 1.169 488 A CA 1.532 53.608 52.037 0.066 0.000 0.635 488 A CB -0.993 18.081 19.000 0.123 0.000 0.810 488 A HN 0.374 nan 8.150 nan 0.000 0.446 489 A N -1.034 121.690 122.820 -0.160 0.000 1.930 489 A HA 0.001 4.429 4.320 0.180 0.000 0.217 489 A C 1.999 179.439 177.584 -0.240 0.000 1.175 489 A CA 1.224 53.120 52.037 -0.235 0.000 0.627 489 A CB -0.749 18.056 19.000 -0.325 0.000 0.815 489 A HN 0.535 nan 8.150 nan 0.000 0.443 490 F N 0.030 119.781 119.950 -0.332 0.000 2.134 490 F HA -0.184 4.452 4.527 0.181 0.000 0.299 490 F C 2.816 178.281 175.800 -0.558 0.000 1.097 490 F CA 0.664 58.380 58.000 -0.474 0.000 1.264 490 F CB -0.062 38.536 39.000 -0.670 0.000 1.001 490 F HN 0.312 nan 8.300 nan 0.000 0.479 491 A N 1.022 123.577 122.820 -0.441 0.000 1.897 491 A HA -0.214 4.214 4.320 0.180 0.000 0.215 491 A C 1.600 179.370 177.584 0.309 0.000 1.181 491 A CA 1.799 53.806 52.037 -0.050 0.000 0.620 491 A CB -0.830 18.234 19.000 0.108 0.000 0.821 491 A HN 0.522 nan 8.150 nan 0.000 0.443 492 N N -1.649 117.137 118.700 0.144 0.000 2.336 492 N HA 0.314 5.162 4.740 0.180 0.000 0.189 492 N C 0.838 176.432 175.510 0.141 0.000 1.113 492 N CA 1.039 54.187 53.050 0.164 0.000 0.858 492 N CB 0.091 38.650 38.487 0.120 0.000 0.970 492 N HN 0.744 nan 8.380 nan 0.000 0.471 493 G N -1.604 107.272 108.800 0.126 0.000 2.134 493 G HA2 0.105 4.173 3.960 0.180 0.000 0.209 493 G HA3 0.105 4.173 3.960 0.180 0.000 0.209 493 G C 0.575 175.502 174.900 0.046 0.000 0.993 493 G CA -0.108 45.060 45.100 0.114 0.000 0.669 493 G HN 1.315 nan 8.290 nan 0.000 0.519 494 G N -1.682 107.112 108.800 -0.011 0.000 2.181 494 G HA2 0.238 4.306 3.960 0.180 0.000 0.152 494 G HA3 0.238 4.306 3.960 0.180 0.000 0.152 494 G C -0.112 174.708 174.900 -0.134 0.000 1.026 494 G CA 0.336 45.396 45.100 -0.067 0.000 0.699 494 G HN 1.588 nan 8.290 nan 0.000 0.497 495 T N 0.564 115.009 114.554 -0.181 0.000 2.833 495 T HA 0.468 4.926 4.350 0.180 0.000 0.297 495 T C -0.648 173.782 174.700 -0.450 0.000 1.015 495 T CA -0.510 61.403 62.100 -0.311 0.000 0.963 495 T CB 1.638 70.297 68.868 -0.349 0.000 0.955 495 T HN 0.486 nan 8.240 nan 0.000 0.449 496 Y N 3.879 123.884 120.300 -0.492 0.000 2.359 496 Y HA 0.482 5.140 4.550 0.181 0.000 0.334 496 Y C -1.222 174.387 175.900 -0.484 0.000 1.058 496 Y CA -1.161 56.685 58.100 -0.423 0.000 1.244 496 Y CB 0.336 38.607 38.460 -0.315 0.000 1.187 496 Y HN 0.593 nan 8.280 nan 0.000 0.510 497 Y N 5.079 124.887 120.300 -0.820 0.000 2.364 497 Y HA 0.321 4.980 4.550 0.181 0.000 0.340 497 Y C 0.175 175.390 175.900 -1.142 0.000 0.975 497 Y CA -1.323 56.315 58.100 -0.770 0.000 1.089 497 Y CB 1.303 39.545 38.460 -0.363 0.000 1.192 497 Y HN 0.439 nan 8.280 nan 0.000 0.454 498 K N 4.822 124.841 120.400 -0.635 0.000 2.472 498 K HA 0.089 4.517 4.320 0.180 0.000 0.280 498 K C -2.518 173.964 176.600 -0.197 0.000 1.028 498 K CA -1.413 54.676 56.287 -0.330 0.000 1.045 498 K CB 0.348 32.799 32.500 -0.082 0.000 0.902 498 K HN 0.312 nan 8.250 nan 0.000 0.478 499 P HA -0.070 nan 4.420 nan 0.000 0.262 499 P C -0.666 176.490 177.300 -0.241 0.000 1.182 499 P CA 0.669 63.658 63.100 -0.185 0.000 0.761 499 P CB 0.476 32.102 31.700 -0.123 0.000 0.795 500 M N 3.113 122.510 119.600 -0.338 0.000 2.465 500 M HA 0.278 4.866 4.480 0.180 0.000 0.316 500 M C -0.032 176.018 176.300 -0.416 0.000 1.121 500 M CA -0.322 54.819 55.300 -0.265 0.000 0.934 500 M CB 1.795 34.321 32.600 -0.124 0.000 1.692 500 M HN 0.405 nan 8.290 nan 0.000 0.444 501 Y N 1.214 121.471 120.300 -0.072 0.000 2.512 501 Y HA 0.367 5.025 4.550 0.180 0.000 0.268 501 Y C 0.803 176.747 175.900 0.074 0.000 1.102 501 Y CA -0.360 57.720 58.100 -0.033 0.000 1.261 501 Y CB 0.671 38.968 38.460 -0.273 0.000 1.250 501 Y HN 0.566 nan 8.280 nan 0.000 0.506 502 I N -2.341 118.293 120.570 0.107 0.000 2.441 502 I HA 0.476 4.754 4.170 0.180 0.000 0.295 502 I C 0.596 176.808 176.117 0.158 0.000 0.994 502 I CA -0.699 60.647 61.300 0.076 0.000 1.144 502 I CB 2.007 39.924 38.000 -0.138 0.000 1.314 502 I HN -0.021 nan 8.210 nan 0.000 0.445 503 H N 4.958 124.160 119.070 0.221 0.000 2.422 503 H HA 0.432 5.096 4.556 0.180 0.000 0.303 503 H C -0.179 175.391 175.328 0.404 0.000 1.033 503 H CA 0.774 56.980 56.048 0.265 0.000 1.335 503 H CB 0.743 30.608 29.762 0.172 0.000 1.458 503 H HN 0.686 nan 8.280 nan 0.000 0.556 504 K N 0.363 120.946 120.400 0.306 0.000 2.542 504 K HA 0.441 4.869 4.320 0.180 0.000 0.259 504 K C -1.858 174.891 176.600 0.248 0.000 0.932 504 K CA -0.767 55.578 56.287 0.097 0.000 0.820 504 K CB 2.379 34.793 32.500 -0.143 0.000 1.345 504 K HN 0.061 nan 8.250 nan 0.000 0.432 505 V N 0.512 120.465 119.914 0.065 0.000 2.540 505 V HA 0.744 4.972 4.120 0.180 0.000 0.302 505 V C -0.537 175.404 176.094 -0.255 0.000 1.035 505 V CA -0.854 61.399 62.300 -0.077 0.000 0.873 505 V CB 1.311 33.011 31.823 -0.205 0.000 0.992 505 V HN 0.444 nan 8.190 nan 0.000 0.428 506 V N 1.581 121.381 119.914 -0.190 0.000 2.378 506 V HA 0.682 4.910 4.120 0.180 0.000 0.288 506 V C -0.376 175.586 176.094 -0.220 0.000 1.016 506 V CA -0.528 61.680 62.300 -0.152 0.000 0.840 506 V CB 0.535 32.373 31.823 0.025 0.000 0.994 506 V HN 0.698 nan 8.190 nan 0.000 0.431 507 F N 2.840 122.779 119.950 -0.018 0.000 2.406 507 F HA 0.389 5.024 4.527 0.180 0.000 0.327 507 F C 2.154 177.925 175.800 -0.050 0.000 1.153 507 F CA 0.448 58.408 58.000 -0.065 0.000 1.218 507 F CB 1.299 40.232 39.000 -0.113 0.000 1.215 507 F HN 0.734 nan 8.300 nan 0.000 0.570 508 S N -0.040 115.738 115.700 0.130 0.000 2.374 508 S HA -0.305 4.273 4.470 0.180 0.000 0.227 508 S C 1.050 175.685 174.600 0.059 0.000 1.037 508 S CA 1.638 59.876 58.200 0.062 0.000 1.024 508 S CB -1.193 62.025 63.200 0.030 0.000 0.861 508 S HN 0.794 nan 8.310 nan 0.000 0.456 509 D N 0.479 120.917 120.400 0.063 0.000 2.355 509 D HA 0.380 5.128 4.640 0.180 0.000 0.253 509 D C 1.366 177.694 176.300 0.048 0.000 1.187 509 D CA 0.485 54.501 54.000 0.027 0.000 0.900 509 D CB -0.707 40.077 40.800 -0.027 0.000 0.915 509 D HN 0.550 nan 8.370 nan 0.000 0.516 510 G N -0.365 108.483 108.800 0.079 0.000 2.328 510 G HA2 -0.378 3.690 3.960 0.180 0.000 0.256 510 G HA3 -0.378 3.690 3.960 0.180 0.000 0.256 510 G C 0.727 175.684 174.900 0.094 0.000 1.014 510 G CA 0.370 45.512 45.100 0.069 0.000 0.620 510 G HN 0.485 nan 8.290 nan 0.000 0.530 511 S N 0.971 116.752 115.700 0.134 0.000 2.569 511 S HA 0.445 5.023 4.470 0.180 0.000 0.274 511 S C 0.258 175.010 174.600 0.253 0.000 1.353 511 S CA 0.861 59.160 58.200 0.165 0.000 1.023 511 S CB 1.108 64.375 63.200 0.111 0.000 0.876 511 S HN 1.011 nan 8.310 nan 0.000 0.540 512 E N 0.428 120.719 120.200 0.153 0.000 2.290 512 E HA 0.462 4.920 4.350 0.180 0.000 0.274 512 E C -1.392 175.210 176.600 0.004 0.000 0.889 512 E CA -1.045 55.392 56.400 0.062 0.000 0.760 512 E CB 1.244 30.928 29.700 -0.027 0.000 1.206 512 E HN 0.197 nan 8.360 nan 0.000 0.419 513 K N 3.054 123.401 120.400 -0.088 0.000 2.394 513 K HA 0.239 4.667 4.320 0.180 0.000 0.260 513 K C -1.235 175.002 176.600 -0.605 0.000 0.967 513 K CA -0.488 55.627 56.287 -0.287 0.000 0.855 513 K CB 1.765 34.127 32.500 -0.231 0.000 1.101 513 K HN 0.789 nan 8.250 nan 0.000 0.433 514 E N 3.159 123.041 120.200 -0.529 0.000 2.266 514 E HA 0.265 4.723 4.350 0.180 0.000 0.277 514 E C -1.157 175.063 176.600 -0.633 0.000 1.018 514 E CA -0.561 55.508 56.400 -0.551 0.000 0.840 514 E CB 0.667 30.157 29.700 -0.350 0.000 1.082 514 E HN 0.302 nan 8.360 nan 0.000 0.395 515 F N 2.804 122.647 119.950 -0.179 0.000 2.325 515 F HA 0.213 4.848 4.527 0.180 0.000 0.369 515 F C 0.094 175.847 175.800 -0.078 0.000 1.095 515 F CA -0.897 57.049 58.000 -0.090 0.000 1.082 515 F CB 1.263 40.234 39.000 -0.047 0.000 1.289 515 F HN 0.232 nan 8.300 nan 0.000 0.462 516 S N 1.458 117.199 115.700 0.067 0.000 2.489 516 S HA 0.347 4.925 4.470 0.180 0.000 0.277 516 S C -0.393 174.238 174.600 0.053 0.000 1.230 516 S CA -1.030 57.196 58.200 0.042 0.000 1.053 516 S CB 0.258 63.463 63.200 0.009 0.000 0.955 516 S HN 0.555 nan 8.310 nan 0.000 0.488 517 N N 1.849 120.556 118.700 0.012 0.000 2.500 517 N HA 0.408 5.256 4.740 0.180 0.000 0.236 517 N C -0.174 175.329 175.510 -0.011 0.000 1.022 517 N CA -0.910 52.126 53.050 -0.022 0.000 0.935 517 N CB 0.849 39.273 38.487 -0.106 0.000 1.147 517 N HN 0.573 nan 8.380 nan 0.000 0.512 518 V N -0.805 119.155 119.914 0.077 0.000 2.644 518 V HA 0.909 5.137 4.120 0.180 0.000 0.295 518 V C 0.889 177.132 176.094 0.248 0.000 1.053 518 V CA -0.947 61.438 62.300 0.142 0.000 0.987 518 V CB 1.032 32.904 31.823 0.082 0.000 1.006 518 V HN 0.595 nan 8.190 nan 0.000 0.472 519 G N 1.667 110.626 108.800 0.264 0.000 2.491 519 G HA2 0.663 4.731 3.960 0.180 0.000 0.327 519 G HA3 0.663 4.731 3.960 0.180 0.000 0.327 519 G C -0.590 174.260 174.900 -0.082 0.000 1.189 519 G CA -0.569 44.508 45.100 -0.039 0.000 0.956 519 G HN 0.895 nan 8.290 nan 0.000 0.491 520 T N -0.229 114.229 114.554 -0.160 0.000 2.893 520 T HA 0.387 4.845 4.350 0.180 0.000 0.293 520 T C -0.191 174.439 174.700 -0.117 0.000 1.027 520 T CA -0.705 61.347 62.100 -0.080 0.000 0.988 520 T CB 1.886 70.748 68.868 -0.010 0.000 1.043 520 T HN 0.528 nan 8.240 nan 0.000 0.461 521 R N 2.052 122.500 120.500 -0.087 0.000 2.402 521 R HA 0.449 4.897 4.340 0.180 0.000 0.331 521 R C 0.821 177.048 176.300 -0.122 0.000 1.040 521 R CA 0.080 56.125 56.100 -0.092 0.000 0.980 521 R CB -0.503 29.765 30.300 -0.053 0.000 0.967 521 R HN 0.780 nan 8.270 nan 0.000 0.440 522 A N 5.421 128.136 122.820 -0.176 0.000 1.997 522 A HA 0.257 4.685 4.320 0.180 0.000 0.212 522 A C 0.590 178.013 177.584 -0.268 0.000 1.178 522 A CA 1.110 52.964 52.037 -0.306 0.000 0.698 522 A CB -0.137 18.623 19.000 -0.400 0.000 0.842 522 A HN 0.787 nan 8.150 nan 0.000 0.458 523 M N -2.757 116.780 119.600 -0.106 0.000 2.694 523 M HA 0.413 5.001 4.480 0.180 0.000 0.276 523 M C -1.777 174.533 176.300 0.018 0.000 1.167 523 M CA -0.861 54.462 55.300 0.038 0.000 0.849 523 M CB 1.079 33.798 32.600 0.198 0.000 1.705 523 M HN -0.197 nan 8.290 nan 0.000 0.504 524 K N 1.444 121.858 120.400 0.023 0.000 2.414 524 K HA 0.013 4.441 4.320 0.180 0.000 0.272 524 K C 0.674 177.304 176.600 0.051 0.000 0.993 524 K CA 0.184 56.484 56.287 0.022 0.000 0.964 524 K CB 0.913 33.419 32.500 0.008 0.000 0.925 524 K HN 0.824 nan 8.250 nan 0.000 0.487 525 E N 1.444 121.675 120.200 0.052 0.000 2.118 525 E HA -0.202 4.256 4.350 0.180 0.000 0.195 525 E C 1.430 178.096 176.600 0.111 0.000 0.992 525 E CA 1.941 58.390 56.400 0.081 0.000 0.804 525 E CB 0.176 29.918 29.700 0.070 0.000 0.741 525 E HN 0.759 nan 8.360 nan 0.000 0.458 526 T N -1.943 112.660 114.554 0.083 0.000 2.821 526 T HA -0.114 4.344 4.350 0.180 0.000 0.267 526 T C 1.983 176.756 174.700 0.122 0.000 1.046 526 T CA 1.646 63.804 62.100 0.096 0.000 1.139 526 T CB -0.684 68.219 68.868 0.057 0.000 0.871 526 T HN 0.014 nan 8.240 nan 0.000 0.454 527 T N 2.390 116.997 114.554 0.089 0.000 2.674 527 T HA 0.072 4.530 4.350 0.180 0.000 0.265 527 T C 2.534 177.305 174.700 0.120 0.000 1.039 527 T CA 1.366 63.517 62.100 0.086 0.000 1.150 527 T CB -0.946 67.968 68.868 0.078 0.000 0.864 527 T HN 0.583 nan 8.240 nan 0.000 0.427 528 A N 0.468 123.382 122.820 0.158 0.000 1.917 528 A HA -0.160 4.268 4.320 0.180 0.000 0.219 528 A C 2.115 179.723 177.584 0.041 0.000 1.182 528 A CA 1.848 53.992 52.037 0.179 0.000 0.633 528 A CB -1.076 18.014 19.000 0.150 0.000 0.819 528 A HN 0.628 nan 8.150 nan 0.000 0.448 529 Y N -0.294 119.987 120.300 -0.032 0.000 2.133 529 Y HA -0.168 4.489 4.550 0.179 0.000 0.287 529 Y C 2.444 178.284 175.900 -0.099 0.000 1.134 529 Y CA 2.159 60.217 58.100 -0.071 0.000 1.133 529 Y CB -0.293 38.174 38.460 0.012 0.000 0.987 529 Y HN 0.263 nan 8.280 nan 0.000 0.502 530 M N -0.920 118.715 119.600 0.058 0.000 2.108 530 M HA -0.299 4.289 4.480 0.180 0.000 0.261 530 M C 2.073 178.262 176.300 -0.185 0.000 1.066 530 M CA 1.561 56.836 55.300 -0.043 0.000 1.107 530 M CB -0.293 32.313 32.600 0.011 0.000 1.356 530 M HN 0.349 nan 8.290 nan 0.000 0.406 531 M N -0.401 119.068 119.600 -0.218 0.000 2.080 531 M HA -0.151 4.437 4.480 0.180 0.000 0.260 531 M C 2.237 178.271 176.300 -0.444 0.000 1.068 531 M CA 1.933 57.005 55.300 -0.380 0.000 1.109 531 M CB -1.767 30.447 32.600 -0.644 0.000 1.342 531 M HN 0.268 nan 8.290 nan 0.000 0.405 532 T N 0.290 114.564 114.554 -0.466 0.000 2.635 532 T HA -0.202 4.256 4.350 0.180 0.000 0.267 532 T C 1.532 175.968 174.700 -0.440 0.000 1.040 532 T CA 1.992 63.801 62.100 -0.484 0.000 1.156 532 T CB -0.488 67.913 68.868 -0.779 0.000 0.863 532 T HN 0.312 nan 8.240 nan 0.000 0.430 533 D N 0.484 120.597 120.400 -0.478 0.000 2.104 533 D HA -0.067 4.681 4.640 0.180 0.000 0.194 533 D C 2.167 178.356 176.300 -0.185 0.000 0.994 533 D CA 1.217 55.016 54.000 -0.336 0.000 0.830 533 D CB -0.206 40.393 40.800 -0.335 0.000 0.959 533 D HN 0.327 nan 8.370 nan 0.000 0.452 534 M N -0.830 118.664 119.600 -0.176 0.000 2.086 534 M HA -0.156 4.432 4.480 0.180 0.000 0.261 534 M C 2.346 178.576 176.300 -0.116 0.000 1.067 534 M CA 1.237 56.468 55.300 -0.116 0.000 1.116 534 M CB -0.219 32.297 32.600 -0.139 0.000 1.348 534 M HN 0.112 nan 8.290 nan 0.000 0.407 535 M N -0.265 119.227 119.600 -0.180 0.000 2.213 535 M HA -0.222 4.366 4.480 0.180 0.000 0.263 535 M C 1.942 178.159 176.300 -0.138 0.000 1.062 535 M CA 1.505 56.700 55.300 -0.175 0.000 1.105 535 M CB -0.341 32.108 32.600 -0.250 0.000 1.385 535 M HN 0.172 nan 8.290 nan 0.000 0.417 536 K N -0.230 120.091 120.400 -0.133 0.000 2.089 536 K HA -0.211 4.217 4.320 0.180 0.000 0.210 536 K C 1.934 178.536 176.600 0.004 0.000 1.048 536 K CA 2.138 58.395 56.287 -0.050 0.000 0.926 536 K CB -0.662 31.821 32.500 -0.028 0.000 0.714 536 K HN 0.514 nan 8.250 nan 0.000 0.448 537 T N -1.157 113.408 114.554 0.018 0.000 2.962 537 T HA -0.042 4.416 4.350 0.180 0.000 0.270 537 T C 2.008 176.748 174.700 0.067 0.000 1.088 537 T CA 0.830 62.987 62.100 0.095 0.000 1.127 537 T CB -0.356 68.602 68.868 0.149 0.000 0.883 537 T HN -0.078 nan 8.240 nan 0.000 0.493 538 V N 1.409 121.330 119.914 0.010 0.000 2.255 538 V HA -0.118 4.110 4.120 0.180 0.000 0.247 538 V C 2.692 178.798 176.094 0.020 0.000 1.051 538 V CA 1.682 63.980 62.300 -0.003 0.000 1.018 538 V CB -0.804 30.989 31.823 -0.050 0.000 0.641 538 V HN 0.373 nan 8.190 nan 0.000 0.445 539 L N 0.665 121.913 121.223 0.042 0.000 2.027 539 L HA -0.143 4.305 4.340 0.180 0.000 0.206 539 L C 2.734 179.590 176.870 -0.024 0.000 1.074 539 L CA 2.253 57.148 54.840 0.092 0.000 0.745 539 L CB -0.768 41.401 42.059 0.182 0.000 0.898 539 L HN 0.553 nan 8.230 nan 0.000 0.433 540 S N -1.474 114.155 115.700 -0.118 0.000 2.325 540 S HA -0.175 4.403 4.470 0.180 0.000 0.213 540 S C 1.988 176.303 174.600 -0.475 0.000 1.031 540 S CA 1.151 59.070 58.200 -0.470 0.000 0.984 540 S CB -0.965 61.926 63.200 -0.515 0.000 0.939 540 S HN 0.381 nan 8.310 nan 0.000 0.438 541 Y N 2.024 122.270 120.300 -0.090 0.000 2.510 541 Y HA 0.414 5.074 4.550 0.184 0.000 0.273 541 Y C 2.159 178.043 175.900 -0.028 0.000 1.119 541 Y CA -0.048 58.022 58.100 -0.050 0.000 1.286 541 Y CB -0.026 38.437 38.460 0.005 0.000 1.061 541 Y HN 0.496 nan 8.280 nan 0.000 0.542 542 G N -0.431 108.420 108.800 0.086 0.000 3.434 542 G HA2 0.087 4.155 3.960 0.180 0.000 0.197 542 G HA3 0.087 4.155 3.960 0.180 0.000 0.197 542 G C 1.312 176.208 174.900 -0.007 0.000 1.559 542 G CA 0.528 45.649 45.100 0.036 0.000 0.852 542 G HN 0.168 nan 8.290 nan 0.000 0.682 543 T N -1.269 113.271 114.554 -0.023 0.000 2.706 543 T HA 0.120 4.578 4.350 0.180 0.000 0.255 543 T C 2.064 176.765 174.700 0.002 0.000 1.048 543 T CA 1.461 63.536 62.100 -0.043 0.000 1.153 543 T CB -0.868 67.961 68.868 -0.064 0.000 0.865 543 T HN 0.664 nan 8.240 nan 0.000 0.414 544 G N 1.350 110.196 108.800 0.077 0.000 3.397 544 G HA2 0.191 4.259 3.960 0.180 0.000 0.248 544 G HA3 0.191 4.259 3.960 0.180 0.000 0.248 544 G C 0.933 175.896 174.900 0.105 0.000 1.284 544 G CA -0.429 44.784 45.100 0.188 0.000 1.570 544 G HN 0.639 nan 8.290 nan 0.000 0.587 545 Q N -0.046 119.772 119.800 0.029 0.000 2.291 545 Q HA -0.033 4.415 4.340 0.180 0.000 0.205 545 Q C 1.724 177.743 176.000 0.032 0.000 0.970 545 Q CA 0.382 56.190 55.803 0.009 0.000 0.876 545 Q CB 0.051 28.755 28.738 -0.056 0.000 0.935 545 Q HN 0.458 nan 8.270 nan 0.000 0.455 546 N N -0.046 118.649 118.700 -0.009 0.000 2.571 546 N HA -0.021 4.827 4.740 0.180 0.000 0.189 546 N C 0.604 176.071 175.510 -0.071 0.000 1.154 546 N CA 0.636 53.664 53.050 -0.038 0.000 0.907 546 N CB 0.441 38.886 38.487 -0.070 0.000 0.977 546 N HN 0.165 nan 8.380 nan 0.000 0.449 547 A N -0.521 122.260 122.820 -0.066 0.000 2.508 547 A HA 0.061 4.489 4.320 0.180 0.000 0.250 547 A C 0.043 177.646 177.584 0.032 0.000 1.208 547 A CA -0.457 51.517 52.037 -0.105 0.000 0.960 547 A CB -0.006 18.712 19.000 -0.471 0.000 1.099 547 A HN 0.264 nan 8.150 nan 0.000 0.542 548 Y N 0.913 121.179 120.300 -0.058 0.000 2.544 548 Y HA 0.470 5.129 4.550 0.181 0.000 0.330 548 Y C -0.571 175.267 175.900 -0.102 0.000 1.136 548 Y CA -0.090 57.970 58.100 -0.065 0.000 1.417 548 Y CB 0.166 38.585 38.460 -0.068 0.000 1.229 548 Y HN 0.159 nan 8.280 nan 0.000 0.532 549 L N 7.327 128.086 121.223 -0.773 0.000 2.343 549 L HA 0.443 4.891 4.340 0.180 0.000 0.278 549 L C 0.956 177.147 176.870 -1.132 0.000 0.996 549 L CA -0.476 53.819 54.840 -0.908 0.000 0.831 549 L CB 1.729 43.216 42.059 -0.952 0.000 1.232 549 L HN 0.853 nan 8.230 nan 0.000 0.413 550 A N 4.669 126.947 122.820 -0.904 0.000 2.024 550 A HA -0.134 4.294 4.320 0.180 0.000 0.220 550 A C 1.529 179.005 177.584 -0.180 0.000 1.164 550 A CA 1.393 53.151 52.037 -0.464 0.000 0.643 550 A CB -0.337 18.633 19.000 -0.050 0.000 0.806 550 A HN 0.940 nan 8.150 nan 0.000 0.451 551 W N -2.401 118.803 121.300 -0.160 0.000 3.220 551 W HA 0.558 5.327 4.660 0.182 0.000 0.328 551 W C -0.415 176.066 176.519 -0.063 0.000 1.205 551 W CA -0.565 56.731 57.345 -0.081 0.000 1.773 551 W CB -0.440 28.982 29.460 -0.064 0.000 1.086 551 W HN 0.196 nan 8.180 nan 0.000 0.622 552 L N 3.450 124.376 121.223 -0.495 0.000 2.372 552 L HA 0.551 4.999 4.340 0.180 0.000 0.274 552 L C -2.828 173.929 176.870 -0.189 0.000 0.988 552 L CA -2.466 52.121 54.840 -0.422 0.000 0.833 552 L CB 1.605 43.119 42.059 -0.908 0.000 1.236 552 L HN -0.341 nan 8.230 nan 0.000 0.410 553 P HA 0.233 nan 4.420 nan 0.000 0.268 553 P C -1.531 175.931 177.300 0.269 0.000 1.282 553 P CA 0.046 63.208 63.100 0.103 0.000 0.880 553 P CB 0.208 31.914 31.700 0.009 0.000 0.971 554 Q N 2.364 122.341 119.800 0.296 0.000 2.501 554 Q HA 0.900 5.348 4.340 0.180 0.000 0.288 554 Q C -1.794 174.266 176.000 0.100 0.000 1.051 554 Q CA -1.454 54.531 55.803 0.304 0.000 0.788 554 Q CB 2.359 31.221 28.738 0.206 0.000 1.469 554 Q HN 0.246 nan 8.270 nan 0.000 0.416 555 A N 0.114 122.816 122.820 -0.197 0.000 2.549 555 A HA 0.985 5.413 4.320 0.180 0.000 0.297 555 A C -0.764 176.485 177.584 -0.559 0.000 1.061 555 A CA -0.073 51.707 52.037 -0.428 0.000 0.690 555 A CB 2.039 20.667 19.000 -0.619 0.000 1.287 555 A HN 1.092 nan 8.150 nan 0.000 0.402 556 G N -0.033 108.550 108.800 -0.362 0.000 2.600 556 G HA2 0.604 4.672 3.960 0.180 0.000 0.293 556 G HA3 0.604 4.672 3.960 0.180 0.000 0.293 556 G C -1.710 172.947 174.900 -0.404 0.000 1.408 556 G CA -0.582 44.242 45.100 -0.460 0.000 0.782 556 G HN 0.871 nan 8.290 nan 0.000 0.482 557 K N -0.033 120.041 120.400 -0.544 0.000 2.468 557 K HA 0.705 5.133 4.320 0.180 0.000 0.252 557 K C 0.199 176.502 176.600 -0.495 0.000 0.932 557 K CA -0.365 55.725 56.287 -0.328 0.000 0.794 557 K CB 1.702 34.195 32.500 -0.011 0.000 1.241 557 K HN 0.845 nan 8.250 nan 0.000 0.428 558 T N -0.377 114.019 114.554 -0.264 0.000 2.902 558 T HA 0.802 5.260 4.350 0.180 0.000 0.280 558 T C 0.259 174.937 174.700 -0.038 0.000 0.992 558 T CA -0.705 61.319 62.100 -0.127 0.000 1.015 558 T CB 1.516 70.375 68.868 -0.015 0.000 1.044 558 T HN 0.612 nan 8.240 nan 0.000 0.520 559 G N 0.007 108.803 108.800 -0.005 0.000 2.740 559 G HA2 0.549 4.617 3.960 0.180 0.000 0.296 559 G HA3 0.549 4.617 3.960 0.180 0.000 0.296 559 G C -1.045 173.843 174.900 -0.020 0.000 1.439 559 G CA -0.868 44.241 45.100 0.016 0.000 1.066 559 G HN 0.808 nan 8.290 nan 0.000 0.527 560 T N 1.165 115.716 114.554 -0.003 0.000 3.077 560 T HA 0.476 4.934 4.350 0.180 0.000 0.359 560 T C 0.618 175.303 174.700 -0.025 0.000 1.108 560 T CA -0.431 61.658 62.100 -0.017 0.000 1.170 560 T CB 0.706 69.608 68.868 0.057 0.000 1.045 560 T HN 0.989 nan 8.240 nan 0.000 0.505 561 S N 3.188 118.850 115.700 -0.064 0.000 2.598 561 S HA 0.432 5.010 4.470 0.180 0.000 0.256 561 S C 0.300 174.820 174.600 -0.133 0.000 1.350 561 S CA -0.456 57.704 58.200 -0.067 0.000 0.984 561 S CB 0.332 63.487 63.200 -0.074 0.000 0.930 561 S HN 0.788 nan 8.310 nan 0.000 0.577 562 N N -1.540 117.085 118.700 -0.125 0.000 2.629 562 N HA 0.475 5.324 4.740 0.180 0.000 0.279 562 N C -1.794 173.596 175.510 -0.199 0.000 1.344 562 N CA -0.987 51.973 53.050 -0.149 0.000 0.789 562 N CB 0.124 38.594 38.487 -0.027 0.000 1.508 562 N HN 0.646 nan 8.380 nan 0.000 0.516 563 Y N -0.624 119.666 120.300 -0.017 0.000 2.316 563 Y HA 0.334 4.992 4.550 0.180 0.000 0.324 563 Y C 1.243 177.151 175.900 0.012 0.000 1.267 563 Y CA -0.462 57.639 58.100 0.001 0.000 1.311 563 Y CB 1.069 39.527 38.460 -0.003 0.000 1.267 563 Y HN 0.638 nan 8.280 nan 0.000 0.516 564 T N -2.447 112.226 114.554 0.198 0.000 2.813 564 T HA 0.006 4.464 4.350 0.180 0.000 0.297 564 T C 0.859 175.624 174.700 0.109 0.000 1.036 564 T CA -0.473 61.698 62.100 0.119 0.000 1.044 564 T CB 0.812 69.734 68.868 0.091 0.000 0.993 564 T HN 0.720 nan 8.240 nan 0.000 0.535 565 D N -0.075 120.369 120.400 0.074 0.000 2.116 565 D HA -0.189 4.559 4.640 0.180 0.000 0.193 565 D C 1.881 178.211 176.300 0.051 0.000 0.998 565 D CA 1.417 55.449 54.000 0.054 0.000 0.836 565 D CB -0.233 40.593 40.800 0.042 0.000 0.951 565 D HN 0.710 nan 8.370 nan 0.000 0.449 566 E N 0.511 120.748 120.200 0.062 0.000 2.033 566 E HA -0.236 4.222 4.350 0.180 0.000 0.199 566 E C 2.071 178.735 176.600 0.107 0.000 1.011 566 E CA 1.347 57.791 56.400 0.073 0.000 0.815 566 E CB -0.209 29.543 29.700 0.086 0.000 0.755 566 E HN 0.477 nan 8.360 nan 0.000 0.451 567 E N 0.263 120.550 120.200 0.145 0.000 2.070 567 E HA -0.197 4.261 4.350 0.180 0.000 0.197 567 E C 2.373 178.999 176.600 0.043 0.000 1.004 567 E CA 1.381 57.882 56.400 0.168 0.000 0.805 567 E CB -0.222 29.598 29.700 0.200 0.000 0.744 567 E HN 0.309 nan 8.360 nan 0.000 0.451 568 I N 0.875 121.461 120.570 0.026 0.000 2.151 568 I HA -0.333 3.945 4.170 0.180 0.000 0.243 568 I C 2.353 178.438 176.117 -0.054 0.000 1.080 568 I CA 1.445 62.727 61.300 -0.031 0.000 1.339 568 I CB -0.147 37.855 38.000 0.003 0.000 1.039 568 I HN 0.167 nan 8.210 nan 0.000 0.409 569 E N 0.195 120.372 120.200 -0.037 0.000 2.051 569 E HA -0.148 4.310 4.350 0.180 0.000 0.189 569 E C 1.761 178.296 176.600 -0.109 0.000 0.979 569 E CA 1.012 57.376 56.400 -0.060 0.000 0.803 569 E CB 0.107 29.781 29.700 -0.044 0.000 0.761 569 E HN 0.429 nan 8.360 nan 0.000 0.451 570 N N -0.748 117.859 118.700 -0.155 0.000 2.409 570 N HA -0.012 4.836 4.740 0.180 0.000 0.174 570 N C 1.207 176.394 175.510 -0.538 0.000 1.037 570 N CA 0.905 53.735 53.050 -0.367 0.000 0.898 570 N CB 0.234 38.424 38.487 -0.494 0.000 1.010 570 N HN 0.273 nan 8.380 nan 0.000 0.445 571 H N -1.330 117.686 119.070 -0.090 0.000 2.926 571 H HA 0.291 4.955 4.556 0.180 0.000 0.249 571 H C -0.141 175.085 175.328 -0.171 0.000 0.963 571 H CA -0.239 55.742 56.048 -0.110 0.000 1.158 571 H CB 1.179 30.884 29.762 -0.094 0.000 1.445 571 H HN 0.005 nan 8.280 nan 0.000 0.452 572 I N 3.243 123.733 120.570 -0.134 0.000 2.304 572 I HA 0.089 4.367 4.170 0.180 0.000 0.291 572 I C -0.091 175.938 176.117 -0.147 0.000 1.018 572 I CA -0.269 60.890 61.300 -0.235 0.000 1.260 572 I CB 0.750 38.459 38.000 -0.486 0.000 1.390 572 I HN -0.170 nan 8.210 nan 0.000 0.475 573 K N 5.104 125.436 120.400 -0.114 0.000 2.540 573 K HA 0.538 4.966 4.320 0.180 0.000 0.218 573 K C -0.474 176.090 176.600 -0.060 0.000 1.017 573 K CA -0.352 55.888 56.287 -0.078 0.000 1.029 573 K CB 1.600 34.060 32.500 -0.067 0.000 1.348 573 K HN 0.589 nan 8.250 nan 0.000 0.508 574 T N -0.935 113.588 114.554 -0.052 0.000 2.775 574 T HA 0.143 4.601 4.350 0.180 0.000 0.320 574 T C 0.269 174.963 174.700 -0.011 0.000 1.597 574 T CA -0.346 61.738 62.100 -0.027 0.000 1.022 574 T CB 1.076 69.931 68.868 -0.021 0.000 1.485 574 T HN 0.316 nan 8.240 nan 0.000 0.494 575 S N 1.065 116.770 115.700 0.008 0.000 2.517 575 S HA 0.253 4.831 4.470 0.180 0.000 0.214 575 S C 0.686 175.319 174.600 0.056 0.000 0.991 575 S CA -0.312 57.903 58.200 0.025 0.000 0.906 575 S CB -0.059 63.156 63.200 0.025 0.000 0.789 575 S HN 0.690 nan 8.310 nan 0.000 0.513 576 Q N 0.442 120.279 119.800 0.062 0.000 2.316 576 Q HA 0.440 4.888 4.340 0.180 0.000 0.215 576 Q C -0.986 175.107 176.000 0.155 0.000 1.020 576 Q CA -0.731 55.139 55.803 0.111 0.000 0.970 576 Q CB 0.516 29.310 28.738 0.093 0.000 1.187 576 Q HN 0.407 nan 8.270 nan 0.000 0.546 577 F N 2.090 122.076 119.950 0.059 0.000 2.438 577 F HA 0.319 4.953 4.527 0.179 0.000 0.360 577 F C -0.500 175.335 175.800 0.057 0.000 1.118 577 F CA -0.442 57.599 58.000 0.068 0.000 1.164 577 F CB 0.217 39.249 39.000 0.055 0.000 1.131 577 F HN 0.228 nan 8.300 nan 0.000 0.527 578 V N 2.745 122.538 119.914 -0.203 0.000 3.001 578 V HA 1.018 5.246 4.120 0.180 0.000 0.314 578 V C -0.801 175.223 176.094 -0.116 0.000 1.099 578 V CA -0.789 61.480 62.300 -0.052 0.000 0.989 578 V CB 1.163 33.014 31.823 0.047 0.000 1.040 578 V HN 1.010 nan 8.190 nan 0.000 0.434 579 A N 2.521 125.354 122.820 0.022 0.000 2.574 579 A HA 0.930 5.358 4.320 0.180 0.000 0.297 579 A C -2.682 174.845 177.584 -0.095 0.000 1.062 579 A CA -1.116 50.867 52.037 -0.090 0.000 0.686 579 A CB 1.899 20.813 19.000 -0.143 0.000 1.285 579 A HN 0.599 nan 8.150 nan 0.000 0.403 580 P HA 0.121 nan 4.420 nan 0.000 0.226 580 P C -0.416 176.789 177.300 -0.157 0.000 1.161 580 P CA 1.046 63.981 63.100 -0.275 0.000 0.804 580 P CB 0.266 31.622 31.700 -0.574 0.000 0.829 581 D N -0.203 120.070 120.400 -0.211 0.000 2.934 581 D HA 0.308 5.056 4.640 0.180 0.000 0.230 581 D C -0.906 175.214 176.300 -0.299 0.000 1.204 581 D CA -0.107 53.727 54.000 -0.277 0.000 0.873 581 D CB 2.642 43.378 40.800 -0.107 0.000 1.645 581 D HN -0.118 nan 8.370 nan 0.000 0.502 582 E N 1.826 121.773 120.200 -0.421 0.000 2.222 582 E HA 0.600 5.058 4.350 0.180 0.000 0.267 582 E C -1.754 174.640 176.600 -0.342 0.000 0.884 582 E CA -0.520 55.704 56.400 -0.294 0.000 0.764 582 E CB 1.355 30.918 29.700 -0.228 0.000 1.169 582 E HN 0.346 nan 8.360 nan 0.000 0.413 583 L N 3.781 124.884 121.223 -0.200 0.000 2.388 583 L HA 0.689 5.137 4.340 0.180 0.000 0.264 583 L C -1.029 175.882 176.870 0.069 0.000 0.998 583 L CA -0.948 53.796 54.840 -0.161 0.000 0.817 583 L CB 1.691 43.606 42.059 -0.239 0.000 1.338 583 L HN 0.572 nan 8.230 nan 0.000 0.414 584 F N 1.196 121.142 119.950 -0.006 0.000 2.578 584 F HA 0.818 5.454 4.527 0.181 0.000 0.311 584 F C -0.940 174.857 175.800 -0.005 0.000 1.094 584 F CA -0.509 57.467 58.000 -0.040 0.000 0.923 584 F CB 2.156 41.084 39.000 -0.119 0.000 1.230 584 F HN 0.450 nan 8.300 nan 0.000 0.450 585 A N 3.832 126.266 122.820 -0.643 0.000 2.745 585 A HA 0.689 5.117 4.320 0.180 0.000 0.301 585 A C -0.652 176.494 177.584 -0.731 0.000 1.188 585 A CA -0.057 51.621 52.037 -0.599 0.000 0.746 585 A CB 0.139 18.553 19.000 -0.975 0.000 1.207 585 A HN 1.076 nan 8.150 nan 0.000 0.432 586 G N 0.579 109.177 108.800 -0.337 0.000 2.489 586 G HA2 0.727 4.795 3.960 0.180 0.000 0.327 586 G HA3 0.727 4.795 3.960 0.180 0.000 0.327 586 G C -0.905 174.216 174.900 0.367 0.000 1.189 586 G CA -0.683 44.310 45.100 -0.178 0.000 0.962 586 G HN 1.190 nan 8.290 nan 0.000 0.486 587 Y N -1.525 119.048 120.300 0.455 0.000 2.562 587 Y HA 0.786 5.443 4.550 0.179 0.000 0.345 587 Y C 0.148 176.372 175.900 0.541 0.000 1.045 587 Y CA -1.158 57.245 58.100 0.504 0.000 1.028 587 Y CB 1.037 39.775 38.460 0.463 0.000 1.297 587 Y HN 0.781 nan 8.280 nan 0.000 0.463 588 T N -1.577 113.398 114.554 0.701 0.000 2.844 588 T HA 0.375 4.833 4.350 0.180 0.000 0.274 588 T C 0.816 175.843 174.700 0.545 0.000 0.991 588 T CA -0.674 61.770 62.100 0.572 0.000 0.983 588 T CB 1.433 70.486 68.868 0.307 0.000 1.310 588 T HN 0.691 nan 8.240 nan 0.000 0.596 589 R N 0.556 121.092 120.500 0.059 0.000 2.159 589 R HA 0.035 4.483 4.340 0.180 0.000 0.237 589 R C 1.689 177.996 176.300 0.013 0.000 1.131 589 R CA 1.577 57.568 56.100 -0.182 0.000 0.982 589 R CB -0.505 29.541 30.300 -0.424 0.000 0.868 589 R HN 0.534 nan 8.270 nan 0.000 0.453 590 K N -2.238 118.184 120.400 0.036 0.000 2.344 590 K HA 0.148 4.576 4.320 0.180 0.000 0.200 590 K C -0.180 176.280 176.600 -0.233 0.000 1.132 590 K CA 0.536 56.730 56.287 -0.155 0.000 0.935 590 K CB 0.478 32.806 32.500 -0.286 0.000 1.089 590 K HN 0.041 nan 8.250 nan 0.000 0.496 591 Y N 0.251 120.666 120.300 0.191 0.000 2.446 591 Y HA 0.332 4.989 4.550 0.180 0.000 0.345 591 Y C 0.050 176.133 175.900 0.304 0.000 0.984 591 Y CA -0.827 57.395 58.100 0.204 0.000 1.058 591 Y CB 2.203 40.757 38.460 0.156 0.000 1.220 591 Y HN -0.229 nan 8.280 nan 0.000 0.455 592 S N 4.750 120.725 115.700 0.459 0.000 2.451 592 S HA 0.697 5.276 4.470 0.180 0.000 0.301 592 S C -0.893 173.956 174.600 0.415 0.000 1.116 592 S CA -0.603 57.877 58.200 0.467 0.000 1.093 592 S CB 0.419 63.849 63.200 0.383 0.000 1.017 592 S HN 0.741 nan 8.310 nan 0.000 0.482 593 M N 4.770 124.652 119.600 0.469 0.000 2.326 593 M HA 0.653 5.241 4.480 0.180 0.000 0.292 593 M C -1.624 174.921 176.300 0.409 0.000 1.081 593 M CA -0.546 55.011 55.300 0.429 0.000 0.919 593 M CB 1.773 34.633 32.600 0.434 0.000 1.634 593 M HN 0.741 nan 8.290 nan 0.000 0.451 594 A N 4.671 127.686 122.820 0.326 0.000 2.319 594 A HA 0.738 5.166 4.320 0.180 0.000 0.310 594 A C -1.293 176.598 177.584 0.512 0.000 1.152 594 A CA -0.588 51.644 52.037 0.325 0.000 0.783 594 A CB 1.178 20.245 19.000 0.111 0.000 1.184 594 A HN 0.601 nan 8.150 nan 0.000 0.474 595 V N 1.812 122.050 119.914 0.539 0.000 2.435 595 V HA 0.503 4.731 4.120 0.180 0.000 0.290 595 V C -0.513 175.766 176.094 0.308 0.000 1.030 595 V CA -0.511 62.046 62.300 0.428 0.000 0.881 595 V CB 1.187 33.185 31.823 0.291 0.000 0.983 595 V HN 0.944 nan 8.190 nan 0.000 0.445 596 W N 4.873 126.186 121.300 0.021 0.000 2.606 596 W HA 0.739 5.507 4.660 0.179 0.000 0.332 596 W C -0.066 176.349 176.519 -0.173 0.000 1.052 596 W CA -0.241 56.927 57.345 -0.295 0.000 1.223 596 W CB 1.911 31.186 29.460 -0.309 0.000 1.383 596 W HN 0.731 nan 8.180 nan 0.000 0.524 597 T N 2.655 116.455 114.554 -1.256 0.000 2.906 597 T HA 0.928 5.386 4.350 0.180 0.000 0.295 597 T C -0.269 173.340 174.700 -1.820 0.000 1.061 597 T CA -0.150 61.145 62.100 -1.340 0.000 1.000 597 T CB 1.614 70.083 68.868 -0.665 0.000 1.103 597 T HN 1.356 nan 8.240 nan 0.000 0.486 598 G N 0.288 108.216 108.800 -1.453 0.000 2.344 598 G HA2 0.438 4.506 3.960 0.180 0.000 0.282 598 G HA3 0.438 4.506 3.960 0.180 0.000 0.282 598 G C -2.380 172.110 174.900 -0.684 0.000 1.281 598 G CA -0.988 43.561 45.100 -0.918 0.000 0.877 598 G HN 0.753 nan 8.290 nan 0.000 0.494 599 Y N 0.347 120.631 120.300 -0.027 0.000 2.429 599 Y HA 0.543 5.200 4.550 0.180 0.000 0.342 599 Y C 1.726 177.727 175.900 0.168 0.000 1.004 599 Y CA 0.034 58.173 58.100 0.065 0.000 1.075 599 Y CB 2.419 40.900 38.460 0.035 0.000 1.214 599 Y HN 0.486 nan 8.280 nan 0.000 0.455 600 S N 1.188 117.074 115.700 0.310 0.000 2.378 600 S HA -0.272 4.306 4.470 0.180 0.000 0.229 600 S C 0.717 175.430 174.600 0.188 0.000 1.052 600 S CA 1.704 60.042 58.200 0.229 0.000 1.084 600 S CB -0.435 62.864 63.200 0.165 0.000 0.950 600 S HN 0.694 nan 8.310 nan 0.000 0.440 601 N N 1.400 120.203 118.700 0.171 0.000 2.401 601 N HA 0.079 4.927 4.740 0.180 0.000 0.255 601 N C 0.938 176.548 175.510 0.167 0.000 1.110 601 N CA -0.425 52.701 53.050 0.127 0.000 0.949 601 N CB 0.553 39.084 38.487 0.075 0.000 1.110 601 N HN 0.340 nan 8.380 nan 0.000 0.490 602 R N 3.581 124.179 120.500 0.163 0.000 2.159 602 R HA -0.099 4.349 4.340 0.180 0.000 0.237 602 R C 0.937 177.398 176.300 0.269 0.000 1.131 602 R CA 1.175 57.394 56.100 0.198 0.000 0.982 602 R CB -0.532 29.854 30.300 0.144 0.000 0.868 602 R HN 0.516 nan 8.270 nan 0.000 0.453 603 L N 1.714 123.046 121.223 0.182 0.000 2.633 603 L HA 0.018 4.466 4.340 0.180 0.000 0.235 603 L C 0.202 177.111 176.870 0.065 0.000 1.163 603 L CA 0.414 55.329 54.840 0.125 0.000 0.859 603 L CB -0.439 41.620 42.059 -0.000 0.000 0.973 603 L HN 0.145 nan 8.230 nan 0.000 0.451 604 T N 1.537 116.135 114.554 0.074 0.000 2.727 604 T HA 0.304 4.762 4.350 0.180 0.000 0.298 604 T C -2.290 172.472 174.700 0.105 0.000 0.942 604 T CA -1.237 60.827 62.100 -0.059 0.000 0.997 604 T CB 1.003 69.685 68.868 -0.310 0.000 0.917 604 T HN -0.080 nan 8.240 nan 0.000 0.487 605 P HA 0.370 nan 4.420 nan 0.000 0.276 605 P C -0.598 176.850 177.300 0.246 0.000 1.244 605 P CA -0.774 62.470 63.100 0.239 0.000 0.801 605 P CB 0.655 32.437 31.700 0.136 0.000 1.006 606 L N 1.561 122.923 121.223 0.232 0.000 2.276 606 L HA 0.423 4.872 4.340 0.180 0.000 0.286 606 L C 0.227 177.173 176.870 0.128 0.000 1.061 606 L CA -0.640 54.312 54.840 0.187 0.000 0.807 606 L CB 0.867 42.950 42.059 0.039 0.000 1.177 606 L HN 0.168 nan 8.230 nan 0.000 0.429 607 V N 0.414 120.400 119.914 0.120 0.000 2.628 607 V HA 0.855 5.083 4.120 0.180 0.000 0.306 607 V C 0.891 177.030 176.094 0.075 0.000 1.045 607 V CA 0.013 62.370 62.300 0.095 0.000 0.905 607 V CB 0.938 32.805 31.823 0.073 0.000 0.997 607 V HN 0.913 nan 8.190 nan 0.000 0.436 608 G N 3.571 112.419 108.800 0.080 0.000 2.987 608 G HA2 -0.431 3.637 3.960 0.180 0.000 0.363 608 G HA3 -0.431 3.637 3.960 0.180 0.000 0.363 608 G C 0.917 175.824 174.900 0.011 0.000 1.224 608 G CA 1.430 46.556 45.100 0.043 0.000 1.042 608 G HN 0.897 nan 8.290 nan 0.000 0.644 609 N N 1.979 120.680 118.700 0.002 0.000 2.300 609 N HA -0.032 4.816 4.740 0.180 0.000 0.179 609 N C 2.343 177.830 175.510 -0.038 0.000 1.016 609 N CA 1.404 54.440 53.050 -0.025 0.000 0.876 609 N CB -0.580 37.893 38.487 -0.024 0.000 0.979 609 N HN 0.634 nan 8.380 nan 0.000 0.432 610 G N 2.057 110.850 108.800 -0.012 0.000 2.475 610 G HA2 -0.206 3.862 3.960 0.180 0.000 0.220 610 G HA3 -0.206 3.862 3.960 0.180 0.000 0.220 610 G C 1.606 176.458 174.900 -0.081 0.000 1.125 610 G CA 0.482 45.562 45.100 -0.033 0.000 0.755 610 G HN 0.229 nan 8.290 nan 0.000 0.565 611 L N 1.055 122.247 121.223 -0.051 0.000 2.291 611 L HA 0.008 4.456 4.340 0.180 0.000 0.214 611 L C 3.116 179.933 176.870 -0.088 0.000 1.120 611 L CA 1.473 56.276 54.840 -0.062 0.000 0.799 611 L CB -0.508 41.547 42.059 -0.005 0.000 0.925 611 L HN 0.381 nan 8.230 nan 0.000 0.446 612 T N -4.106 110.391 114.554 -0.094 0.000 3.067 612 T HA -0.011 4.447 4.350 0.180 0.000 0.261 612 T C 1.811 176.428 174.700 -0.138 0.000 1.110 612 T CA 0.483 62.519 62.100 -0.106 0.000 1.113 612 T CB -0.310 68.499 68.868 -0.099 0.000 0.917 612 T HN 0.040 nan 8.240 nan 0.000 0.499 613 V N 2.443 122.260 119.914 -0.162 0.000 2.252 613 V HA -0.191 4.037 4.120 0.180 0.000 0.249 613 V C 3.280 179.269 176.094 -0.174 0.000 1.056 613 V CA 1.956 64.133 62.300 -0.204 0.000 1.022 613 V CB -1.610 30.094 31.823 -0.199 0.000 0.641 613 V HN 0.705 nan 8.190 nan 0.000 0.445 614 A N 0.017 122.744 122.820 -0.156 0.000 1.884 614 A HA -0.276 4.152 4.320 0.180 0.000 0.219 614 A C 2.431 179.956 177.584 -0.099 0.000 1.197 614 A CA 2.937 54.915 52.037 -0.098 0.000 0.637 614 A CB -1.064 17.892 19.000 -0.073 0.000 0.827 614 A HN 0.657 nan 8.150 nan 0.000 0.450 615 A N -0.826 121.895 122.820 -0.165 0.000 1.898 615 A HA -0.142 4.286 4.320 0.180 0.000 0.216 615 A C 2.133 179.553 177.584 -0.273 0.000 1.181 615 A CA 1.807 53.608 52.037 -0.393 0.000 0.620 615 A CB -0.446 18.384 19.000 -0.282 0.000 0.819 615 A HN 0.555 nan 8.150 nan 0.000 0.442 616 K N -0.420 119.874 120.400 -0.175 0.000 2.057 616 K HA -0.086 4.342 4.320 0.180 0.000 0.207 616 K C 1.909 178.446 176.600 -0.105 0.000 1.049 616 K CA 1.404 57.610 56.287 -0.135 0.000 0.931 616 K CB -0.395 32.012 32.500 -0.156 0.000 0.714 616 K HN 0.305 nan 8.250 nan 0.000 0.440 617 V N 0.741 120.593 119.914 -0.102 0.000 2.287 617 V HA -0.293 3.935 4.120 0.180 0.000 0.248 617 V C 2.061 178.159 176.094 0.006 0.000 1.053 617 V CA 1.883 64.157 62.300 -0.043 0.000 1.027 617 V CB -0.558 31.246 31.823 -0.032 0.000 0.646 617 V HN 0.300 nan 8.190 nan 0.000 0.447 618 Y N 1.220 121.442 120.300 -0.130 0.000 2.097 618 Y HA -0.288 4.371 4.550 0.182 0.000 0.282 618 Y C 2.846 178.675 175.900 -0.119 0.000 1.152 618 Y CA 2.470 60.497 58.100 -0.122 0.000 1.136 618 Y CB -0.361 37.921 38.460 -0.298 0.000 0.975 618 Y HN 0.056 nan 8.280 nan 0.000 0.498 619 R N -0.136 120.315 120.500 -0.081 0.000 2.112 619 R HA -0.230 4.218 4.340 0.180 0.000 0.242 619 R C 2.541 178.780 176.300 -0.102 0.000 1.137 619 R CA 2.041 58.072 56.100 -0.114 0.000 0.944 619 R CB -0.992 29.274 30.300 -0.057 0.000 0.857 619 R HN 0.415 nan 8.270 nan 0.000 0.435 620 S N 0.281 115.952 115.700 -0.049 0.000 2.359 620 S HA -0.219 4.359 4.470 0.180 0.000 0.223 620 S C 1.852 176.457 174.600 0.007 0.000 1.039 620 S CA 1.925 60.125 58.200 -0.001 0.000 1.042 620 S CB -0.234 62.953 63.200 -0.021 0.000 0.915 620 S HN 0.407 nan 8.310 nan 0.000 0.439 621 M N -0.029 119.540 119.600 -0.052 0.000 2.254 621 M HA 0.152 4.740 4.480 0.180 0.000 0.265 621 M C 1.813 178.072 176.300 -0.068 0.000 1.066 621 M CA 1.349 56.642 55.300 -0.012 0.000 1.123 621 M CB -0.258 32.327 32.600 -0.026 0.000 1.388 621 M HN 0.303 nan 8.290 nan 0.000 0.425 622 M N -0.841 118.616 119.600 -0.238 0.000 2.288 622 M HA -0.046 4.542 4.480 0.180 0.000 0.266 622 M C 1.825 178.079 176.300 -0.077 0.000 1.072 622 M CA 1.471 56.605 55.300 -0.277 0.000 1.132 622 M CB -0.484 31.740 32.600 -0.627 0.000 1.386 622 M HN 0.261 nan 8.290 nan 0.000 0.432 623 T N -0.676 113.881 114.554 0.004 0.000 2.635 623 T HA -0.246 4.212 4.350 0.180 0.000 0.267 623 T C 1.540 176.352 174.700 0.185 0.000 1.040 623 T CA 2.060 64.282 62.100 0.204 0.000 1.156 623 T CB -0.665 68.334 68.868 0.217 0.000 0.863 623 T HN 0.491 nan 8.240 nan 0.000 0.430 624 Y N 1.444 121.709 120.300 -0.059 0.000 2.097 624 Y HA -0.097 4.561 4.550 0.180 0.000 0.282 624 Y C 2.047 177.849 175.900 -0.163 0.000 1.152 624 Y CA 1.326 59.294 58.100 -0.220 0.000 1.136 624 Y CB -0.449 37.662 38.460 -0.582 0.000 0.975 624 Y HN 0.122 nan 8.280 nan 0.000 0.498 625 L N -0.887 120.300 121.223 -0.060 0.000 2.291 625 L HA -0.149 4.299 4.340 0.180 0.000 0.214 625 L C 2.198 179.043 176.870 -0.042 0.000 1.120 625 L CA 1.184 55.923 54.840 -0.168 0.000 0.799 625 L CB -0.301 41.542 42.059 -0.360 0.000 0.925 625 L HN 0.167 nan 8.230 nan 0.000 0.446 626 S N -1.937 113.801 115.700 0.063 0.000 2.468 626 S HA -0.002 4.576 4.470 0.180 0.000 0.226 626 S C 0.821 175.536 174.600 0.193 0.000 1.051 626 S CA -0.195 58.124 58.200 0.197 0.000 0.943 626 S CB 0.136 63.500 63.200 0.274 0.000 0.810 626 S HN 0.261 nan 8.310 nan 0.000 0.509 627 E N 1.338 121.603 120.200 0.107 0.000 2.480 627 E HA 0.241 4.699 4.350 0.180 0.000 0.258 627 E C 0.905 177.419 176.600 -0.144 0.000 0.984 627 E CA 1.016 57.328 56.400 -0.147 0.000 0.930 627 E CB 0.332 29.880 29.700 -0.254 0.000 0.936 627 E HN 0.403 nan 8.360 nan 0.000 0.466 628 G N 3.755 112.471 108.800 -0.140 0.000 2.953 628 G HA2 -0.266 3.802 3.960 0.180 0.000 0.201 628 G HA3 -0.266 3.802 3.960 0.180 0.000 0.201 628 G C 0.017 174.883 174.900 -0.057 0.000 1.501 628 G CA 0.109 45.145 45.100 -0.107 0.000 1.094 628 G HN 0.867 nan 8.290 nan 0.000 0.555 629 S N 2.172 117.859 115.700 -0.022 0.000 2.565 629 S HA 0.456 5.034 4.470 0.180 0.000 0.276 629 S C 0.425 175.038 174.600 0.023 0.000 1.326 629 S CA 0.298 58.499 58.200 0.002 0.000 1.045 629 S CB 1.187 64.399 63.200 0.019 0.000 0.918 629 S HN 1.302 nan 8.310 nan 0.000 0.505 630 N N 2.526 121.233 118.700 0.012 0.000 2.440 630 N HA 0.089 4.937 4.740 0.180 0.000 0.265 630 N C -2.882 172.650 175.510 0.037 0.000 1.239 630 N CA -0.940 52.125 53.050 0.024 0.000 0.909 630 N CB -0.094 38.398 38.487 0.008 0.000 1.066 630 N HN 0.324 nan 8.380 nan 0.000 0.474 631 P HA 0.150 nan 4.420 nan 0.000 0.269 631 P C -0.581 176.711 177.300 -0.014 0.000 1.263 631 P CA 0.163 63.297 63.100 0.057 0.000 0.813 631 P CB 0.228 32.015 31.700 0.144 0.000 0.868 632 E N 2.184 122.333 120.200 -0.085 0.000 2.283 632 E HA 0.140 4.598 4.350 0.180 0.000 0.278 632 E C -0.102 176.350 176.600 -0.246 0.000 1.027 632 E CA -0.515 55.808 56.400 -0.127 0.000 0.843 632 E CB 1.223 30.843 29.700 -0.134 0.000 1.062 632 E HN 0.453 nan 8.360 nan 0.000 0.401 633 D N 1.491 121.804 120.400 -0.146 0.000 2.451 633 D HA 0.146 4.894 4.640 0.180 0.000 0.259 633 D C -0.671 175.561 176.300 -0.114 0.000 1.201 633 D CA -0.374 53.559 54.000 -0.111 0.000 1.028 633 D CB 0.750 41.604 40.800 0.090 0.000 1.095 633 D HN 0.364 nan 8.370 nan 0.000 0.539 634 W N 1.854 123.255 121.300 0.168 0.000 2.338 634 W HA 0.190 4.960 4.660 0.183 0.000 0.307 634 W C 0.021 176.741 176.519 0.334 0.000 1.167 634 W CA -0.685 56.808 57.345 0.247 0.000 1.208 634 W CB 0.583 30.198 29.460 0.259 0.000 1.228 634 W HN 0.173 nan 8.180 nan 0.000 0.499 635 N N 3.865 122.804 118.700 0.397 0.000 2.470 635 N HA 0.084 4.932 4.740 0.180 0.000 0.268 635 N C -0.258 175.284 175.510 0.053 0.000 1.136 635 N CA -0.151 53.030 53.050 0.217 0.000 0.961 635 N CB 1.623 40.179 38.487 0.116 0.000 1.067 635 N HN 0.413 nan 8.380 nan 0.000 0.468 636 I N 4.280 124.772 120.570 -0.130 0.000 2.576 636 I HA 0.082 4.360 4.170 0.180 0.000 0.288 636 I C -1.875 174.038 176.117 -0.341 0.000 1.126 636 I CA -1.092 59.839 61.300 -0.614 0.000 1.362 636 I CB 0.311 38.122 38.000 -0.314 0.000 1.419 636 I HN 0.376 nan 8.210 nan 0.000 0.533 637 P HA 0.239 nan 4.420 nan 0.000 0.281 637 P C -1.080 176.172 177.300 -0.079 0.000 1.264 637 P CA -0.608 62.410 63.100 -0.138 0.000 0.824 637 P CB 0.561 32.212 31.700 -0.081 0.000 1.092 638 E N 0.150 120.336 120.200 -0.024 0.000 2.765 638 E HA 0.174 4.632 4.350 0.180 0.000 0.256 638 E C 0.953 177.564 176.600 0.018 0.000 0.935 638 E CA 1.361 57.764 56.400 0.005 0.000 0.954 638 E CB -0.614 29.094 29.700 0.013 0.000 0.908 638 E HN 0.844 nan 8.360 nan 0.000 0.500 639 G N 2.795 111.621 108.800 0.045 0.000 2.179 639 G HA2 -0.232 3.836 3.960 0.180 0.000 0.220 639 G HA3 -0.232 3.836 3.960 0.180 0.000 0.220 639 G C -0.047 174.916 174.900 0.104 0.000 0.990 639 G CA -0.398 44.745 45.100 0.071 0.000 0.646 639 G HN 0.380 nan 8.290 nan 0.000 0.517 640 L N 0.075 121.351 121.223 0.088 0.000 2.370 640 L HA 0.799 5.247 4.340 0.180 0.000 0.266 640 L C -0.067 176.907 176.870 0.173 0.000 1.002 640 L CA -1.646 53.252 54.840 0.097 0.000 0.818 640 L CB 2.003 44.063 42.059 0.002 0.000 1.325 640 L HN 0.336 nan 8.230 nan 0.000 0.418 641 Y N -0.016 120.349 120.300 0.108 0.000 2.605 641 Y HA 0.814 5.472 4.550 0.181 0.000 0.343 641 Y C -0.771 175.235 175.900 0.177 0.000 1.036 641 Y CA -1.436 56.728 58.100 0.108 0.000 1.065 641 Y CB 1.455 39.963 38.460 0.080 0.000 1.288 641 Y HN 0.422 nan 8.280 nan 0.000 0.481 642 R N 2.028 122.688 120.500 0.266 0.000 2.486 642 R HA 0.559 5.007 4.340 0.180 0.000 0.286 642 R C -1.594 174.857 176.300 0.251 0.000 0.999 642 R CA -0.407 55.812 56.100 0.199 0.000 0.993 642 R CB 0.677 31.081 30.300 0.174 0.000 1.084 642 R HN 0.858 nan 8.270 nan 0.000 0.487 643 N N 1.463 120.299 118.700 0.226 0.000 2.600 643 N HA 0.289 5.137 4.740 0.180 0.000 0.272 643 N C -0.275 175.367 175.510 0.221 0.000 1.095 643 N CA 0.747 53.945 53.050 0.247 0.000 0.993 643 N CB 1.719 40.377 38.487 0.286 0.000 1.603 643 N HN 0.700 nan 8.380 nan 0.000 0.526 644 G N 2.657 111.534 108.800 0.128 0.000 2.685 644 G HA2 -0.338 3.731 3.960 0.180 0.000 0.329 644 G HA3 -0.338 3.731 3.960 0.180 0.000 0.329 644 G C 0.527 175.359 174.900 -0.112 0.000 1.271 644 G CA 0.706 45.829 45.100 0.039 0.000 1.003 644 G HN 0.646 nan 8.290 nan 0.000 0.549 645 E N 0.246 120.196 120.200 -0.416 0.000 2.489 645 E HA 0.294 4.752 4.350 0.180 0.000 0.193 645 E C 0.116 176.234 176.600 -0.803 0.000 1.057 645 E CA 0.073 56.020 56.400 -0.754 0.000 0.866 645 E CB 0.112 29.113 29.700 -1.164 0.000 0.916 645 E HN 0.321 nan 8.360 nan 0.000 0.500 646 F N -0.828 119.138 119.950 0.027 0.000 2.631 646 F HA 0.410 5.059 4.527 0.203 0.000 0.328 646 F C -0.008 175.763 175.800 -0.048 0.000 1.067 646 F CA -1.345 56.615 58.000 -0.066 0.000 0.969 646 F CB 1.056 39.937 39.000 -0.198 0.000 1.332 646 F HN -0.430 nan 8.300 nan 0.000 0.490 647 V N 1.286 121.219 119.914 0.032 0.000 2.581 647 V HA 0.491 4.719 4.120 0.180 0.000 0.303 647 V C -0.935 174.975 176.094 -0.307 0.000 1.041 647 V CA -0.825 61.458 62.300 -0.029 0.000 0.907 647 V CB 1.722 33.592 31.823 0.078 0.000 0.994 647 V HN 0.502 nan 8.190 nan 0.000 0.442 648 F N 1.649 121.373 119.950 -0.377 0.000 2.598 648 F HA 0.608 5.239 4.527 0.174 0.000 0.327 648 F C 0.605 176.248 175.800 -0.261 0.000 1.057 648 F CA -0.836 56.927 58.000 -0.394 0.000 0.957 648 F CB 1.811 40.417 39.000 -0.655 0.000 1.278 648 F HN 0.323 nan 8.300 nan 0.000 0.484 649 K N 0.244 120.723 120.400 0.133 0.000 2.868 649 K HA 0.386 4.814 4.320 0.180 0.000 0.304 649 K C -0.562 176.203 176.600 0.275 0.000 1.007 649 K CA -0.583 55.799 56.287 0.159 0.000 1.123 649 K CB 0.411 32.982 32.500 0.118 0.000 1.408 649 K HN 0.635 nan 8.250 nan 0.000 0.522 650 N N 0.000 118.819 118.700 0.199 0.000 1.763 650 N HA 0.000 4.848 4.740 0.180 0.000 0.220 650 N CA 0.000 53.157 53.050 0.178 0.000 0.885 650 N CB 0.000 38.564 38.487 0.129 0.000 1.341 650 N HN 0.000 nan 8.380 nan 0.000 0.667