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 3q4u_1_B DATA FIRST_RESID 199 DATA SEQUENCE SMQRTVARDI TLLECVGKGR YGEVWRGSWQ GENVAVKIFS SRDEKSWFRE DATA SEQUENCE TELYNTVMLR HENILGFIAS DMTSRHSSTQ LWLITHYHEM GSLYDYLQLT DATA SEQUENCE TLDTVSCLRI VLSIASGLAH LHIEIFGTQG KPAIAHRDLK SKNILVKKNG DATA SEQUENCE QCCIADLGLA VMHSQSTNQL DVGNNPRVGT KRYMAPEVLD ETIQVDCFDS DATA SEQUENCE YKRVDIWAFG LVLWEVARRM VSNGIVEDYK PPFYDVVPND PSFEDMRKVV DATA SEQUENCE CVDQQRPNIP NRWFSDPTLT SLAKLMKECW YQNPSARLTA LRIKKTLTKI 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 199 S HA 0.000 nan 4.470 nan 0.000 0.327 199 S C 0.000 174.613 174.600 0.022 0.000 1.055 199 S CA 0.000 58.230 58.200 0.050 0.000 1.107 199 S CB 0.000 63.225 63.200 0.043 0.000 0.593 200 M N 1.854 121.451 119.600 -0.006 0.000 2.530 200 M HA 0.576 5.054 4.480 -0.004 0.000 0.307 200 M C -0.968 175.321 176.300 -0.019 0.000 1.161 200 M CA -0.773 54.508 55.300 -0.032 0.000 0.903 200 M CB 2.055 34.600 32.600 -0.091 0.000 1.711 200 M HN 0.489 nan 8.290 nan 0.000 0.451 201 Q N 1.637 121.439 119.800 0.003 0.000 2.301 201 Q HA 0.664 5.002 4.340 -0.004 0.000 0.267 201 Q C -0.961 175.050 176.000 0.019 0.000 1.035 201 Q CA -1.134 54.689 55.803 0.033 0.000 0.856 201 Q CB 2.683 31.433 28.738 0.020 0.000 1.337 201 Q HN 0.505 nan 8.270 nan 0.000 0.450 202 R N 0.367 120.877 120.500 0.017 0.000 2.807 202 R HA 0.245 4.583 4.340 -0.004 0.000 0.276 202 R C 0.792 176.961 176.300 -0.219 0.000 0.979 202 R CA -0.337 55.709 56.100 -0.091 0.000 0.928 202 R CB 1.407 31.671 30.300 -0.061 0.000 1.191 202 R HN 0.874 nan 8.270 nan 0.000 0.471 203 T N -2.527 111.906 114.554 -0.202 0.000 3.051 203 T HA -0.082 4.266 4.350 -0.004 0.000 0.269 203 T C 1.613 176.133 174.700 -0.301 0.000 1.127 203 T CA 0.868 62.849 62.100 -0.199 0.000 1.107 203 T CB -0.022 68.760 68.868 -0.144 0.000 0.898 203 T HN 0.234 nan 8.240 nan 0.000 0.517 204 V N 0.629 120.243 119.914 -0.500 0.000 2.759 204 V HA 0.473 4.591 4.120 -0.004 0.000 0.256 204 V C 1.027 176.748 176.094 -0.622 0.000 1.080 204 V CA 1.143 63.053 62.300 -0.650 0.000 1.101 204 V CB -0.508 30.710 31.823 -1.007 0.000 0.698 204 V HN 0.827 nan 8.190 nan 0.000 0.477 205 A N -0.639 121.815 122.820 -0.609 0.000 2.741 205 A HA 0.482 4.800 4.320 -0.004 0.000 0.298 205 A C 0.603 178.108 177.584 -0.132 0.000 1.153 205 A CA -0.549 51.316 52.037 -0.286 0.000 0.816 205 A CB 0.495 19.385 19.000 -0.183 0.000 1.396 205 A HN 0.282 nan 8.150 nan 0.000 0.407 206 R N 0.993 121.443 120.500 -0.084 0.000 2.285 206 R HA -0.093 4.245 4.340 -0.004 0.000 0.213 206 R C 0.754 177.080 176.300 0.043 0.000 1.068 206 R CA 1.408 57.492 56.100 -0.027 0.000 1.004 206 R CB 0.164 30.446 30.300 -0.030 0.000 0.873 206 R HN 0.825 nan 8.270 nan 0.000 0.467 207 D N -0.093 120.363 120.400 0.092 0.000 2.339 207 D HA -0.017 4.621 4.640 -0.004 0.000 0.217 207 D C 0.478 176.940 176.300 0.269 0.000 1.050 207 D CA 0.212 54.324 54.000 0.185 0.000 0.856 207 D CB 0.170 41.140 40.800 0.283 0.000 0.922 207 D HN 0.131 nan 8.370 nan 0.000 0.518 208 I N 0.852 121.551 120.570 0.216 0.000 2.377 208 I HA 0.165 4.332 4.170 -0.004 0.000 0.293 208 I C -0.236 175.981 176.117 0.167 0.000 0.987 208 I CA -0.474 60.967 61.300 0.234 0.000 1.185 208 I CB 2.009 40.163 38.000 0.256 0.000 1.341 208 I HN -0.312 nan 8.210 nan 0.000 0.455 209 T N 7.311 121.938 114.554 0.121 0.000 2.753 209 T HA 0.451 4.799 4.350 -0.004 0.000 0.297 209 T C 0.011 174.736 174.700 0.041 0.000 0.981 209 T CA -0.482 61.659 62.100 0.068 0.000 0.956 209 T CB 0.308 69.206 68.868 0.051 0.000 0.936 209 T HN 0.266 nan 8.240 nan 0.000 0.463 210 L N 4.697 125.915 121.223 -0.009 0.000 2.360 210 L HA 0.315 4.653 4.340 -0.004 0.000 0.276 210 L C 1.124 178.061 176.870 0.112 0.000 1.121 210 L CA -0.295 54.521 54.840 -0.041 0.000 0.845 210 L CB 0.572 42.384 42.059 -0.412 0.000 1.143 210 L HN 0.616 nan 8.230 nan 0.000 0.452 211 L N 2.415 123.777 121.223 0.232 0.000 2.349 211 L HA 0.226 4.564 4.340 -0.004 0.000 0.200 211 L C 0.211 177.247 176.870 0.277 0.000 1.064 211 L CA 0.357 55.311 54.840 0.190 0.000 0.821 211 L CB 0.264 42.359 42.059 0.060 0.000 1.027 211 L HN 0.708 nan 8.230 nan 0.000 0.476 212 E N -1.397 118.969 120.200 0.275 0.000 2.380 212 E HA 0.197 4.545 4.350 -0.004 0.000 0.281 212 E C -1.552 174.655 176.600 -0.655 0.000 0.999 212 E CA -0.858 55.465 56.400 -0.128 0.000 0.800 212 E CB 1.423 31.055 29.700 -0.112 0.000 1.228 212 E HN -0.067 nan 8.360 nan 0.000 0.436 213 C N 2.495 120.970 119.300 -1.376 0.000 2.566 213 C HA 0.378 4.836 4.460 -0.004 0.000 0.393 213 C C 1.335 175.981 174.990 -0.573 0.000 1.309 213 C CA 0.239 58.410 59.018 -1.411 0.000 1.801 213 C CB -0.513 26.433 27.740 -1.323 0.000 2.493 213 C HN 0.653 nan 8.230 nan 0.000 0.575 214 V N 4.044 123.749 119.914 -0.349 0.000 3.528 214 V HA 0.607 4.725 4.120 -0.004 0.000 0.294 214 V C 0.710 176.750 176.094 -0.090 0.000 1.404 214 V CA 0.696 62.919 62.300 -0.129 0.000 1.065 214 V CB -0.479 31.364 31.823 0.033 0.000 0.904 214 V HN 1.161 nan 8.190 nan 0.000 0.435 215 G N -0.132 108.593 108.800 -0.126 0.000 2.616 215 G HA2 0.547 4.505 3.960 -0.004 0.000 0.294 215 G HA3 0.547 4.505 3.960 -0.004 0.000 0.294 215 G C -1.882 172.976 174.900 -0.069 0.000 1.489 215 G CA -0.775 44.285 45.100 -0.065 0.000 0.836 215 G HN 0.024 nan 8.290 nan 0.000 0.527 216 K N -0.164 120.211 120.400 -0.041 0.000 2.371 216 K HA 0.804 5.121 4.320 -0.004 0.000 0.251 216 K C -0.120 176.466 176.600 -0.024 0.000 0.934 216 K CA -0.530 55.740 56.287 -0.029 0.000 0.798 216 K CB 2.594 35.077 32.500 -0.027 0.000 1.204 216 K HN 0.924 nan 8.250 nan 0.000 0.427 217 G N 0.220 109.009 108.800 -0.019 0.000 2.921 217 G HA2 0.266 4.224 3.960 -0.004 0.000 0.291 217 G HA3 0.266 4.224 3.960 -0.004 0.000 0.291 217 G C 0.369 175.223 174.900 -0.077 0.000 1.370 217 G CA -0.706 44.376 45.100 -0.031 0.000 0.847 217 G HN 0.576 nan 8.290 nan 0.000 0.532 218 R N -1.718 118.680 120.500 -0.171 0.000 2.241 218 R HA 0.017 4.355 4.340 -0.004 0.000 0.224 218 R C 0.923 176.964 176.300 -0.433 0.000 1.101 218 R CA 1.698 57.609 56.100 -0.316 0.000 0.995 218 R CB -0.337 29.702 30.300 -0.435 0.000 0.870 218 R HN 0.474 nan 8.270 nan 0.000 0.463 219 Y N -0.184 120.092 120.300 -0.041 0.000 2.509 219 Y HA 0.406 4.954 4.550 -0.003 0.000 0.270 219 Y C 1.487 177.332 175.900 -0.092 0.000 1.103 219 Y CA 0.435 58.487 58.100 -0.081 0.000 1.278 219 Y CB 1.041 39.297 38.460 -0.341 0.000 1.087 219 Y HN 0.392 nan 8.280 nan 0.000 0.542 220 G N -0.092 108.728 108.800 0.033 0.000 2.286 220 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.118 220 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.118 220 G C -1.315 173.597 174.900 0.021 0.000 1.267 220 G CA -0.937 44.184 45.100 0.035 0.000 1.171 220 G HN 0.052 nan 8.290 nan 0.000 0.465 221 E N -0.789 119.442 120.200 0.052 0.000 2.212 221 E HA 0.645 4.993 4.350 -0.004 0.000 0.270 221 E C -0.923 175.724 176.600 0.077 0.000 0.956 221 E CA -0.876 55.567 56.400 0.073 0.000 0.825 221 E CB 2.892 32.718 29.700 0.211 0.000 1.167 221 E HN 0.368 nan 8.360 nan 0.000 0.400 222 V N 1.799 121.735 119.914 0.036 0.000 2.540 222 V HA 0.372 4.490 4.120 -0.004 0.000 0.302 222 V C -1.256 174.858 176.094 0.032 0.000 1.035 222 V CA -0.833 61.507 62.300 0.067 0.000 0.873 222 V CB 0.852 32.698 31.823 0.038 0.000 0.992 222 V HN 0.614 nan 8.190 nan 0.000 0.428 223 W N 2.753 123.994 121.300 -0.098 0.000 2.666 223 W HA 0.643 5.306 4.660 0.004 0.000 0.334 223 W C 0.266 176.738 176.519 -0.078 0.000 1.051 223 W CA -0.808 56.480 57.345 -0.094 0.000 1.224 223 W CB 1.368 30.726 29.460 -0.171 0.000 1.405 223 W HN 0.416 nan 8.180 nan 0.000 0.513 224 R N 1.733 122.290 120.500 0.094 0.000 2.442 224 R HA 0.536 4.873 4.340 -0.004 0.000 0.291 224 R C 0.246 176.515 176.300 -0.052 0.000 1.069 224 R CA 0.326 56.324 56.100 -0.170 0.000 1.022 224 R CB 0.053 30.118 30.300 -0.393 0.000 0.976 224 R HN 0.734 nan 8.270 nan 0.000 0.443 225 G N 0.734 109.458 108.800 -0.127 0.000 2.733 225 G HA2 0.383 4.341 3.960 -0.004 0.000 0.288 225 G HA3 0.383 4.341 3.960 -0.004 0.000 0.288 225 G C -1.600 173.269 174.900 -0.052 0.000 1.373 225 G CA -0.540 44.535 45.100 -0.041 0.000 0.895 225 G HN 0.520 nan 8.290 nan 0.000 0.479 226 S N -0.872 114.842 115.700 0.023 0.000 2.502 226 S HA 0.657 5.125 4.470 -0.004 0.000 0.304 226 S C -1.968 172.732 174.600 0.167 0.000 1.097 226 S CA -0.590 57.639 58.200 0.047 0.000 1.045 226 S CB 1.038 64.247 63.200 0.014 0.000 1.019 226 S HN 0.731 nan 8.310 nan 0.000 0.481 227 W N 5.137 126.412 121.300 -0.041 0.000 3.036 227 W HA 0.382 5.033 4.660 -0.015 0.000 0.337 227 W C -0.398 176.106 176.519 -0.024 0.000 1.055 227 W CA -0.390 56.941 57.345 -0.022 0.000 1.248 227 W CB 0.757 30.206 29.460 -0.018 0.000 1.335 227 W HN 0.736 nan 8.180 nan 0.000 0.446 228 Q N 4.347 123.790 119.800 -0.595 0.000 2.434 228 Q HA -0.217 4.121 4.340 -0.004 0.000 0.299 228 Q C 1.166 176.950 176.000 -0.360 0.000 1.286 228 Q CA 2.252 57.677 55.803 -0.630 0.000 0.872 228 Q CB -1.370 26.673 28.738 -1.159 0.000 1.193 228 Q HN 1.603 nan 8.270 nan 0.000 0.466 229 G N -2.904 105.779 108.800 -0.195 0.000 2.179 229 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.260 229 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.260 229 G C 0.020 174.870 174.900 -0.083 0.000 0.977 229 G CA 1.125 46.153 45.100 -0.119 0.000 0.641 229 G HN 0.951 nan 8.290 nan 0.000 0.533 230 E N -0.063 120.097 120.200 -0.066 0.000 2.277 230 E HA 0.706 5.054 4.350 -0.004 0.000 0.266 230 E C -0.210 176.386 176.600 -0.006 0.000 0.901 230 E CA -0.786 55.601 56.400 -0.022 0.000 0.782 230 E CB 0.723 30.429 29.700 0.009 0.000 1.228 230 E HN 0.242 nan 8.360 nan 0.000 0.424 231 N N 0.282 118.948 118.700 -0.057 0.000 2.492 231 N HA 0.382 5.120 4.740 -0.004 0.000 0.262 231 N C 0.027 175.480 175.510 -0.094 0.000 1.202 231 N CA 0.339 53.304 53.050 -0.142 0.000 0.926 231 N CB 1.338 39.687 38.487 -0.231 0.000 1.078 231 N HN 0.790 nan 8.380 nan 0.000 0.454 232 V N -1.486 118.373 119.914 -0.092 0.000 3.102 232 V HA 0.950 5.068 4.120 -0.004 0.000 0.312 232 V C -0.501 175.584 176.094 -0.015 0.000 1.135 232 V CA -1.259 61.020 62.300 -0.034 0.000 1.022 232 V CB 1.585 33.407 31.823 -0.001 0.000 1.056 232 V HN 0.620 nan 8.190 nan 0.000 0.436 233 A N 1.665 124.525 122.820 0.067 0.000 2.304 233 A HA 0.845 5.163 4.320 -0.004 0.000 0.323 233 A C -0.648 176.949 177.584 0.020 0.000 1.195 233 A CA -0.657 51.461 52.037 0.135 0.000 0.826 233 A CB 1.425 20.545 19.000 0.200 0.000 1.184 233 A HN 1.410 nan 8.150 nan 0.000 0.496 234 V N 3.162 123.067 119.914 -0.015 0.000 2.334 234 V HA 0.340 4.458 4.120 -0.004 0.000 0.281 234 V C 0.165 176.178 176.094 -0.135 0.000 1.016 234 V CA -0.591 61.612 62.300 -0.162 0.000 0.832 234 V CB 1.223 32.784 31.823 -0.436 0.000 0.999 234 V HN 0.890 nan 8.190 nan 0.000 0.439 235 K N 5.730 126.090 120.400 -0.066 0.000 2.234 235 K HA 0.595 4.912 4.320 -0.004 0.000 0.277 235 K C -0.943 175.618 176.600 -0.065 0.000 1.038 235 K CA -0.484 55.776 56.287 -0.046 0.000 0.888 235 K CB 0.827 33.338 32.500 0.019 0.000 1.091 235 K HN 0.641 nan 8.250 nan 0.000 0.467 236 I N 5.658 126.148 120.570 -0.133 0.000 2.339 236 I HA 0.258 4.425 4.170 -0.004 0.000 0.290 236 I C -0.526 175.621 176.117 0.051 0.000 0.994 236 I CA -0.784 60.488 61.300 -0.047 0.000 1.191 236 I CB 0.759 38.682 38.000 -0.129 0.000 1.343 236 I HN 0.473 nan 8.210 nan 0.000 0.458 237 F N 3.560 123.612 119.950 0.170 0.000 2.397 237 F HA 0.321 4.845 4.527 -0.005 0.000 0.331 237 F C 1.081 176.971 175.800 0.149 0.000 1.090 237 F CA -0.445 57.668 58.000 0.187 0.000 1.065 237 F CB 1.677 40.785 39.000 0.180 0.000 1.184 237 F HN 0.460 nan 8.300 nan 0.000 0.499 238 S N 0.143 116.040 115.700 0.328 0.000 2.617 238 S HA 0.131 4.599 4.470 -0.004 0.000 0.269 238 S C 1.099 175.823 174.600 0.207 0.000 1.292 238 S CA -0.176 58.156 58.200 0.220 0.000 1.010 238 S CB 1.322 64.627 63.200 0.174 0.000 0.944 238 S HN 0.756 nan 8.310 nan 0.000 0.536 239 S N 1.472 117.246 115.700 0.123 0.000 2.419 239 S HA -0.231 4.237 4.470 -0.004 0.000 0.235 239 S C 1.820 176.480 174.600 0.099 0.000 1.019 239 S CA 0.982 59.228 58.200 0.076 0.000 0.982 239 S CB -0.743 62.482 63.200 0.041 0.000 0.789 239 S HN 0.867 nan 8.310 nan 0.000 0.490 240 R N 1.751 122.326 120.500 0.125 0.000 2.139 240 R HA -0.123 4.215 4.340 -0.004 0.000 0.243 240 R C 0.300 176.706 176.300 0.176 0.000 1.145 240 R CA 1.906 58.084 56.100 0.131 0.000 0.976 240 R CB -0.289 30.087 30.300 0.127 0.000 0.866 240 R HN 0.352 nan 8.270 nan 0.000 0.449 241 D N 0.150 120.702 120.400 0.254 0.000 2.643 241 D HA -0.030 4.607 4.640 -0.004 0.000 0.244 241 D C 0.664 177.126 176.300 0.271 0.000 1.257 241 D CA 0.097 54.308 54.000 0.352 0.000 0.831 241 D CB 0.537 41.713 40.800 0.627 0.000 1.043 241 D HN 0.567 nan 8.370 nan 0.000 0.488 242 E N 0.744 121.045 120.200 0.168 0.000 2.265 242 E HA -0.193 4.155 4.350 -0.004 0.000 0.196 242 E C 1.216 177.953 176.600 0.228 0.000 0.996 242 E CA 0.845 57.328 56.400 0.139 0.000 0.832 242 E CB 0.032 29.762 29.700 0.049 0.000 0.756 242 E HN 0.106 nan 8.360 nan 0.000 0.491 243 K N 0.747 121.257 120.400 0.184 0.000 2.097 243 K HA -0.029 4.289 4.320 -0.004 0.000 0.205 243 K C 2.349 179.046 176.600 0.162 0.000 1.050 243 K CA 1.456 57.854 56.287 0.184 0.000 0.938 243 K CB 0.016 32.602 32.500 0.144 0.000 0.718 243 K HN 0.024 nan 8.250 nan 0.000 0.442 244 S N 0.454 116.239 115.700 0.143 0.000 2.387 244 S HA -0.153 4.315 4.470 -0.004 0.000 0.226 244 S C 1.436 175.928 174.600 -0.180 0.000 1.026 244 S CA 0.911 59.139 58.200 0.046 0.000 0.972 244 S CB -0.283 62.996 63.200 0.131 0.000 0.814 244 S HN 0.475 nan 8.310 nan 0.000 0.477 245 W N 1.744 122.669 121.300 -0.625 0.000 2.335 245 W HA -0.216 4.441 4.660 -0.004 0.000 0.311 245 W C 1.824 178.143 176.519 -0.333 0.000 1.213 245 W CA 1.336 58.084 57.345 -0.995 0.000 1.274 245 W CB -0.598 28.163 29.460 -1.166 0.000 1.148 245 W HN 0.261 nan 8.180 nan 0.000 0.498 246 F N 1.623 121.373 119.950 -0.334 0.000 2.146 246 F HA -0.103 4.421 4.527 -0.005 0.000 0.298 246 F C 2.733 178.280 175.800 -0.423 0.000 1.096 246 F CA 2.465 60.148 58.000 -0.529 0.000 1.275 246 F CB -0.882 38.061 39.000 -0.095 0.000 1.008 246 F HN -0.109 nan 8.300 nan 0.000 0.480 247 R N 0.414 120.745 120.500 -0.282 0.000 2.073 247 R HA -0.224 4.114 4.340 -0.004 0.000 0.234 247 R C 2.336 178.404 176.300 -0.387 0.000 1.134 247 R CA 2.031 57.947 56.100 -0.306 0.000 0.952 247 R CB -0.573 29.659 30.300 -0.113 0.000 0.850 247 R HN 0.477 nan 8.270 nan 0.000 0.433 248 E N -0.668 119.328 120.200 -0.340 0.000 2.051 248 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 248 E C 1.559 177.972 176.600 -0.312 0.000 0.991 248 E CA 1.923 58.164 56.400 -0.265 0.000 0.799 248 E CB 0.020 29.666 29.700 -0.089 0.000 0.748 248 E HN 0.351 nan 8.360 nan 0.000 0.449 249 T N 0.881 115.123 114.554 -0.520 0.000 2.684 249 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 249 T C 1.602 175.947 174.700 -0.591 0.000 1.036 249 T CA 1.555 63.313 62.100 -0.570 0.000 1.148 249 T CB -0.287 68.047 68.868 -0.890 0.000 0.863 249 T HN 0.271 nan 8.240 nan 0.000 0.436 250 E N 0.504 120.259 120.200 -0.742 0.000 2.077 250 E HA -0.074 4.274 4.350 -0.004 0.000 0.193 250 E C 2.289 178.624 176.600 -0.443 0.000 0.989 250 E CA 0.794 56.811 56.400 -0.639 0.000 0.800 250 E CB -0.277 28.965 29.700 -0.764 0.000 0.746 250 E HN 0.418 nan 8.360 nan 0.000 0.452 251 L N -0.183 120.781 121.223 -0.433 0.000 2.046 251 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 251 L C 2.318 178.953 176.870 -0.391 0.000 1.077 251 L CA 1.210 55.817 54.840 -0.389 0.000 0.747 251 L CB -0.326 41.476 42.059 -0.428 0.000 0.896 251 L HN 0.189 nan 8.230 nan 0.000 0.432 252 Y N -0.604 119.445 120.300 -0.418 0.000 2.314 252 Y HA -0.144 4.405 4.550 -0.002 0.000 0.293 252 Y C 2.362 177.931 175.900 -0.551 0.000 1.129 252 Y CA 1.005 58.789 58.100 -0.527 0.000 1.201 252 Y CB -0.222 37.669 38.460 -0.948 0.000 0.999 252 Y HN 0.222 nan 8.280 nan 0.000 0.541 253 N N -1.730 116.738 118.700 -0.387 0.000 2.356 253 N HA -0.027 4.711 4.740 -0.004 0.000 0.178 253 N C 1.594 176.991 175.510 -0.189 0.000 1.075 253 N CA 1.372 54.235 53.050 -0.312 0.000 0.889 253 N CB 0.172 38.469 38.487 -0.316 0.000 0.999 253 N HN 0.464 nan 8.380 nan 0.000 0.464 254 T N -4.294 110.143 114.554 -0.194 0.000 3.057 254 T HA 0.154 4.502 4.350 -0.004 0.000 0.254 254 T C 1.595 176.218 174.700 -0.128 0.000 0.965 254 T CA 0.107 62.119 62.100 -0.146 0.000 0.978 254 T CB -0.352 68.419 68.868 -0.161 0.000 1.169 254 T HN -0.196 nan 8.240 nan 0.000 0.489 255 V N 1.623 121.447 119.914 -0.151 0.000 2.970 255 V HA 0.258 4.376 4.120 -0.004 0.000 0.260 255 V C 1.679 177.730 176.094 -0.072 0.000 1.100 255 V CA 1.193 63.420 62.300 -0.122 0.000 1.122 255 V CB -1.129 30.603 31.823 -0.151 0.000 0.721 255 V HN 0.701 nan 8.190 nan 0.000 0.483 256 M N 0.109 119.668 119.600 -0.069 0.000 2.212 256 M HA -0.222 4.256 4.480 -0.004 0.000 0.193 256 M C -0.203 176.124 176.300 0.044 0.000 0.493 256 M CA 0.105 55.398 55.300 -0.011 0.000 0.427 256 M CB -0.582 32.020 32.600 0.003 0.000 1.120 256 M HN 0.321 nan 8.290 nan 0.000 0.929 257 L N 1.825 123.069 121.223 0.035 0.000 2.500 257 L HA 0.290 4.628 4.340 -0.004 0.000 0.272 257 L C 0.321 177.314 176.870 0.205 0.000 1.149 257 L CA 1.270 56.168 54.840 0.096 0.000 0.897 257 L CB 0.451 42.484 42.059 -0.043 0.000 1.178 257 L HN 0.453 nan 8.230 nan 0.000 0.473 258 R N 4.612 125.240 120.500 0.214 0.000 2.566 258 R HA 0.475 4.813 4.340 -0.004 0.000 0.271 258 R C -1.776 174.590 176.300 0.111 0.000 1.071 258 R CA -0.708 55.497 56.100 0.176 0.000 0.915 258 R CB 0.951 31.323 30.300 0.121 0.000 1.228 258 R HN 0.845 nan 8.270 nan 0.000 0.449 259 H N 2.425 121.464 119.070 -0.052 0.000 3.081 259 H HA 0.061 4.614 4.556 -0.004 0.000 0.322 259 H C -0.362 174.920 175.328 -0.077 0.000 1.266 259 H CA -0.354 55.590 56.048 -0.174 0.000 1.279 259 H CB 1.909 31.454 29.762 -0.361 0.000 1.954 259 H HN 0.789 nan 8.280 nan 0.000 0.530 260 E N 2.007 121.981 120.200 -0.377 0.000 2.209 260 E HA -0.134 4.213 4.350 -0.004 0.000 0.196 260 E C 0.147 176.771 176.600 0.040 0.000 0.993 260 E CA 1.222 57.530 56.400 -0.152 0.000 0.819 260 E CB 0.129 29.694 29.700 -0.225 0.000 0.745 260 E HN 0.462 nan 8.360 nan 0.000 0.477 261 N N -0.128 118.757 118.700 0.308 0.000 2.275 261 N HA 0.231 4.969 4.740 -0.004 0.000 0.236 261 N C -0.404 175.206 175.510 0.168 0.000 1.154 261 N CA -0.067 53.111 53.050 0.213 0.000 0.866 261 N CB 0.907 39.517 38.487 0.205 0.000 1.093 261 N HN -0.028 nan 8.380 nan 0.000 0.515 262 I N 1.175 121.866 120.570 0.201 0.000 2.466 262 I HA 0.203 4.371 4.170 -0.004 0.000 0.289 262 I C -0.573 175.686 176.117 0.235 0.000 1.026 262 I CA -1.214 60.204 61.300 0.196 0.000 1.078 262 I CB 1.913 40.036 38.000 0.204 0.000 1.249 262 I HN -0.028 nan 8.210 nan 0.000 0.429 263 L N 5.967 127.346 121.223 0.260 0.000 2.615 263 L HA 0.143 4.480 4.340 -0.004 0.000 0.284 263 L C 0.711 177.752 176.870 0.285 0.000 1.237 263 L CA 0.634 55.648 54.840 0.289 0.000 0.905 263 L CB 0.237 42.476 42.059 0.300 0.000 1.149 263 L HN 0.699 nan 8.230 nan 0.000 0.499 264 G N 5.086 114.008 108.800 0.204 0.000 2.349 264 G HA2 0.220 4.178 3.960 -0.004 0.000 0.281 264 G HA3 0.220 4.178 3.960 -0.004 0.000 0.281 264 G C -0.626 174.274 174.900 0.000 0.000 1.182 264 G CA -0.533 44.639 45.100 0.119 0.000 0.899 264 G HN 0.655 nan 8.290 nan 0.000 0.455 265 F N 3.174 122.904 119.950 -0.367 0.000 2.484 265 F HA 0.391 4.918 4.527 -0.001 0.000 0.360 265 F C 0.944 176.600 175.800 -0.241 0.000 1.101 265 F CA -0.476 57.183 58.000 -0.569 0.000 1.251 265 F CB 0.731 39.183 39.000 -0.914 0.000 1.132 265 F HN 0.331 nan 8.300 nan 0.000 0.570 266 I N 3.522 123.549 120.570 -0.904 0.000 3.443 266 I HA 0.389 4.557 4.170 -0.004 0.000 0.277 266 I C 0.452 175.886 176.117 -1.139 0.000 1.169 266 I CA 0.290 61.137 61.300 -0.756 0.000 1.419 266 I CB 0.118 37.820 38.000 -0.497 0.000 1.331 266 I HN 0.663 nan 8.210 nan 0.000 0.458 267 A N -0.339 121.633 122.820 -1.415 0.000 2.586 267 A HA 0.730 5.048 4.320 -0.004 0.000 0.290 267 A C -1.162 176.182 177.584 -0.399 0.000 1.086 267 A CA -0.340 51.209 52.037 -0.813 0.000 0.665 267 A CB 1.735 20.460 19.000 -0.458 0.000 1.279 267 A HN -0.057 nan 8.150 nan 0.000 0.423 268 S N -0.112 115.627 115.700 0.065 0.000 2.540 268 S HA 0.719 5.187 4.470 -0.004 0.000 0.275 268 S C -2.075 172.727 174.600 0.336 0.000 1.123 268 S CA -0.552 57.844 58.200 0.327 0.000 0.907 268 S CB 1.340 64.766 63.200 0.377 0.000 1.081 268 S HN 0.656 nan 8.310 nan 0.000 0.476 269 D N 2.358 123.015 120.400 0.428 0.000 2.753 269 D HA 0.588 5.226 4.640 -0.004 0.000 0.224 269 D C -1.027 175.297 176.300 0.041 0.000 1.213 269 D CA -0.377 53.740 54.000 0.194 0.000 0.833 269 D CB 1.996 42.783 40.800 -0.021 0.000 1.607 269 D HN 0.626 nan 8.370 nan 0.000 0.463 270 M N -0.556 118.974 119.600 -0.116 0.000 2.465 270 M HA 0.571 5.049 4.480 -0.004 0.000 0.284 270 M C -1.543 174.603 176.300 -0.256 0.000 1.212 270 M CA -0.362 54.711 55.300 -0.379 0.000 0.910 270 M CB 2.412 34.539 32.600 -0.789 0.000 1.725 270 M HN 0.084 nan 8.290 nan 0.000 0.477 271 T N 0.876 115.265 114.554 -0.275 0.000 2.912 271 T HA 0.837 5.184 4.350 -0.004 0.000 0.299 271 T C -1.849 172.740 174.700 -0.184 0.000 1.052 271 T CA -0.320 61.660 62.100 -0.200 0.000 0.996 271 T CB 1.419 70.173 68.868 -0.189 0.000 1.070 271 T HN 1.029 nan 8.240 nan 0.000 0.465 272 S N 2.961 118.573 115.700 -0.147 0.000 2.572 272 S HA 0.784 5.251 4.470 -0.004 0.000 0.274 272 S C -1.124 173.405 174.600 -0.120 0.000 1.150 272 S CA -0.705 57.417 58.200 -0.129 0.000 0.944 272 S CB 1.025 64.145 63.200 -0.132 0.000 1.071 272 S HN 0.790 nan 8.310 nan 0.000 0.479 273 R N 1.296 121.736 120.500 -0.100 0.000 2.905 273 R HA 0.447 4.785 4.340 -0.004 0.000 0.260 273 R C -0.926 175.344 176.300 -0.050 0.000 1.086 273 R CA -0.970 55.062 56.100 -0.113 0.000 0.978 273 R CB 0.644 30.899 30.300 -0.076 0.000 1.215 273 R HN 0.735 nan 8.270 nan 0.000 0.480 274 H N 0.319 119.371 119.070 -0.031 0.000 3.157 274 H HA -0.085 4.469 4.556 -0.003 0.000 0.299 274 H C 0.410 175.725 175.328 -0.022 0.000 0.961 274 H CA 1.138 57.171 56.048 -0.024 0.000 1.428 274 H CB 0.441 30.191 29.762 -0.020 0.000 1.459 274 H HN 0.624 nan 8.280 nan 0.000 0.566 275 S N 1.974 117.742 115.700 0.115 0.000 3.380 275 S HA -0.236 4.231 4.470 -0.004 0.000 0.300 275 S C -0.011 174.608 174.600 0.030 0.000 1.255 275 S CA 1.099 59.331 58.200 0.053 0.000 0.963 275 S CB -0.702 62.522 63.200 0.038 0.000 1.106 275 S HN 0.685 nan 8.310 nan 0.000 0.629 276 S N 0.238 115.948 115.700 0.017 0.000 2.750 276 S HA 0.632 5.099 4.470 -0.004 0.000 0.276 276 S C -0.780 173.798 174.600 -0.036 0.000 1.165 276 S CA 0.125 58.321 58.200 -0.007 0.000 1.047 276 S CB 1.772 64.965 63.200 -0.012 0.000 1.056 276 S HN 0.326 nan 8.310 nan 0.000 0.481 277 T N 4.537 119.068 114.554 -0.038 0.000 2.881 277 T HA 0.558 4.905 4.350 -0.004 0.000 0.290 277 T C -1.339 173.315 174.700 -0.077 0.000 1.000 277 T CA -0.600 61.453 62.100 -0.078 0.000 0.978 277 T CB 1.680 70.502 68.868 -0.076 0.000 0.997 277 T HN 0.535 nan 8.240 nan 0.000 0.443 278 Q N 2.135 121.854 119.800 -0.135 0.000 2.353 278 Q HA 0.779 5.117 4.340 -0.004 0.000 0.268 278 Q C -1.244 174.615 176.000 -0.236 0.000 1.045 278 Q CA -0.518 55.215 55.803 -0.117 0.000 0.811 278 Q CB 2.208 30.850 28.738 -0.160 0.000 1.305 278 Q HN 0.524 nan 8.270 nan 0.000 0.447 279 L N 1.786 122.944 121.223 -0.108 0.000 2.439 279 L HA 0.681 5.019 4.340 -0.004 0.000 0.270 279 L C -1.438 175.635 176.870 0.339 0.000 0.972 279 L CA -0.588 54.044 54.840 -0.346 0.000 0.836 279 L CB 1.394 43.054 42.059 -0.665 0.000 1.255 279 L HN 0.478 nan 8.230 nan 0.000 0.404 280 W N 3.875 125.191 121.300 0.027 0.000 2.819 280 W HA 0.702 5.362 4.660 -0.002 0.000 0.337 280 W C -1.100 175.707 176.519 0.480 0.000 1.077 280 W CA -1.021 56.487 57.345 0.272 0.000 1.226 280 W CB 1.978 31.503 29.460 0.109 0.000 1.419 280 W HN 0.160 nan 8.180 nan 0.000 0.502 281 L N 4.030 125.641 121.223 0.647 0.000 2.356 281 L HA 0.673 5.011 4.340 -0.004 0.000 0.277 281 L C -1.171 175.809 176.870 0.183 0.000 0.996 281 L CA -0.463 54.639 54.840 0.438 0.000 0.822 281 L CB 0.967 43.331 42.059 0.509 0.000 1.256 281 L HN 0.245 nan 8.230 nan 0.000 0.413 282 I N 4.159 124.722 120.570 -0.012 0.000 2.404 282 I HA 0.690 4.858 4.170 -0.004 0.000 0.293 282 I C 0.299 176.253 176.117 -0.273 0.000 0.992 282 I CA 0.018 61.232 61.300 -0.142 0.000 1.149 282 I CB 1.992 39.859 38.000 -0.222 0.000 1.315 282 I HN 0.738 nan 8.210 nan 0.000 0.446 283 T N 0.502 114.970 114.554 -0.144 0.000 2.838 283 T HA 0.493 4.841 4.350 -0.004 0.000 0.292 283 T C -0.400 174.282 174.700 -0.029 0.000 1.113 283 T CA -0.811 61.224 62.100 -0.108 0.000 1.008 283 T CB 0.869 69.737 68.868 0.000 0.000 1.259 283 T HN 0.537 nan 8.240 nan 0.000 0.520 284 H N -0.222 118.797 119.070 -0.085 0.000 2.948 284 H HA 0.312 4.866 4.556 -0.003 0.000 0.351 284 H C -1.132 174.099 175.328 -0.161 0.000 1.079 284 H CA 0.717 56.696 56.048 -0.115 0.000 1.407 284 H CB 0.228 29.900 29.762 -0.150 0.000 1.373 284 H HN 0.630 nan 8.280 nan 0.000 0.605 285 Y N 4.566 124.502 120.300 -0.607 0.000 2.331 285 Y HA 0.260 4.810 4.550 -0.001 0.000 0.338 285 Y C -0.866 174.741 175.900 -0.487 0.000 0.992 285 Y CA -0.718 57.146 58.100 -0.393 0.000 1.121 285 Y CB 0.559 38.861 38.460 -0.263 0.000 1.184 285 Y HN 0.668 nan 8.280 nan 0.000 0.469 286 H N 6.391 125.125 119.070 -0.560 0.000 2.685 286 H HA 0.138 4.692 4.556 -0.002 0.000 0.307 286 H C 0.597 175.571 175.328 -0.591 0.000 1.017 286 H CA -0.179 55.649 56.048 -0.367 0.000 1.237 286 H CB 1.251 30.914 29.762 -0.165 0.000 1.409 286 H HN 0.901 nan 8.280 nan 0.000 0.488 287 E N 2.106 122.143 120.200 -0.272 0.000 2.338 287 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 287 E C 0.887 177.446 176.600 -0.069 0.000 1.007 287 E CA 0.694 57.004 56.400 -0.150 0.000 0.849 287 E CB 0.139 29.914 29.700 0.126 0.000 0.774 287 E HN 0.471 nan 8.360 nan 0.000 0.506 288 M N 0.974 120.538 119.600 -0.060 0.000 2.619 288 M HA 0.105 4.582 4.480 -0.004 0.000 0.251 288 M C 1.037 177.311 176.300 -0.045 0.000 1.106 288 M CA 0.871 56.147 55.300 -0.039 0.000 1.086 288 M CB 0.016 32.553 32.600 -0.106 0.000 1.465 288 M HN 0.366 nan 8.290 nan 0.000 0.506 289 G N 0.618 109.366 108.800 -0.087 0.000 2.642 289 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.231 289 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.231 289 G C -0.168 174.712 174.900 -0.034 0.000 1.338 289 G CA -0.260 44.805 45.100 -0.058 0.000 0.883 289 G HN 0.565 nan 8.290 nan 0.000 0.570 290 S N -0.755 114.956 115.700 0.017 0.000 2.603 290 S HA 0.481 4.949 4.470 -0.004 0.000 0.268 290 S C 1.548 176.186 174.600 0.065 0.000 1.317 290 S CA 0.344 58.570 58.200 0.044 0.000 1.012 290 S CB 1.600 64.854 63.200 0.090 0.000 0.926 290 S HN 1.925 nan 8.310 nan 0.000 0.539 291 L N 1.560 122.821 121.223 0.063 0.000 2.042 291 L HA -0.046 4.292 4.340 -0.004 0.000 0.210 291 L C 2.130 179.076 176.870 0.126 0.000 1.076 291 L CA 1.959 56.856 54.840 0.094 0.000 0.749 291 L CB -1.451 40.656 42.059 0.081 0.000 0.893 291 L HN 0.914 nan 8.230 nan 0.000 0.432 292 Y N 0.360 120.658 120.300 -0.003 0.000 2.128 292 Y HA -0.294 4.253 4.550 -0.004 0.000 0.284 292 Y C 2.293 178.075 175.900 -0.197 0.000 1.154 292 Y CA 2.278 60.315 58.100 -0.104 0.000 1.149 292 Y CB -0.347 38.083 38.460 -0.049 0.000 0.976 292 Y HN 0.325 nan 8.280 nan 0.000 0.505 293 D N -1.062 119.311 120.400 -0.045 0.000 2.117 293 D HA -0.218 4.420 4.640 -0.004 0.000 0.198 293 D C 1.939 178.167 176.300 -0.120 0.000 0.982 293 D CA 1.525 55.446 54.000 -0.133 0.000 0.828 293 D CB -0.745 40.070 40.800 0.025 0.000 0.967 293 D HN 0.460 nan 8.370 nan 0.000 0.464 294 Y N 1.588 121.797 120.300 -0.150 0.000 2.165 294 Y HA -0.144 4.404 4.550 -0.003 0.000 0.286 294 Y C 2.204 178.011 175.900 -0.155 0.000 1.155 294 Y CA 1.263 59.289 58.100 -0.123 0.000 1.164 294 Y CB -0.381 38.031 38.460 -0.080 0.000 0.978 294 Y HN -0.097 nan 8.280 nan 0.000 0.513 295 L N 0.106 121.251 121.223 -0.130 0.000 2.376 295 L HA -0.189 4.149 4.340 -0.004 0.000 0.219 295 L C 2.318 179.022 176.870 -0.277 0.000 1.133 295 L CA 0.520 55.247 54.840 -0.188 0.000 0.816 295 L CB -0.505 41.541 42.059 -0.021 0.000 0.933 295 L HN 0.281 nan 8.230 nan 0.000 0.449 296 Q N 0.267 119.811 119.800 -0.427 0.000 2.084 296 Q HA -0.116 4.222 4.340 -0.004 0.000 0.202 296 Q C 2.208 178.068 176.000 -0.233 0.000 0.978 296 Q CA 1.424 57.010 55.803 -0.362 0.000 0.844 296 Q CB -0.141 28.354 28.738 -0.406 0.000 0.898 296 Q HN 0.553 nan 8.270 nan 0.000 0.426 297 L N -0.048 121.021 121.223 -0.256 0.000 2.513 297 L HA 0.114 4.452 4.340 -0.004 0.000 0.222 297 L C 0.270 176.981 176.870 -0.265 0.000 1.096 297 L CA 0.377 55.084 54.840 -0.222 0.000 0.857 297 L CB 0.379 42.321 42.059 -0.195 0.000 1.026 297 L HN -0.013 nan 8.230 nan 0.000 0.469 298 T N -0.189 114.143 114.554 -0.370 0.000 2.848 298 T HA 0.401 4.749 4.350 -0.004 0.000 0.285 298 T C 0.043 174.559 174.700 -0.307 0.000 0.995 298 T CA -0.567 61.273 62.100 -0.433 0.000 0.970 298 T CB 2.141 70.454 68.868 -0.926 0.000 0.976 298 T HN 0.075 nan 8.240 nan 0.000 0.441 299 T N 1.021 115.445 114.554 -0.217 0.000 2.927 299 T HA 0.798 5.146 4.350 -0.004 0.000 0.281 299 T C -0.342 174.276 174.700 -0.137 0.000 0.998 299 T CA -0.946 61.059 62.100 -0.158 0.000 1.019 299 T CB 0.499 69.294 68.868 -0.122 0.000 1.061 299 T HN 0.432 nan 8.240 nan 0.000 0.518 300 L N 2.012 123.169 121.223 -0.111 0.000 2.362 300 L HA 0.511 4.849 4.340 -0.004 0.000 0.271 300 L C -0.223 176.598 176.870 -0.082 0.000 1.002 300 L CA -1.269 53.524 54.840 -0.079 0.000 0.818 300 L CB 1.832 43.847 42.059 -0.072 0.000 1.298 300 L HN 0.836 nan 8.230 nan 0.000 0.420 301 D N -0.950 119.413 120.400 -0.061 0.000 2.423 301 D HA 0.120 4.757 4.640 -0.004 0.000 0.255 301 D C 1.165 177.422 176.300 -0.071 0.000 1.174 301 D CA -0.164 53.798 54.000 -0.064 0.000 1.008 301 D CB 0.669 41.441 40.800 -0.046 0.000 1.101 301 D HN 0.672 nan 8.370 nan 0.000 0.516 302 T N -2.186 112.324 114.554 -0.073 0.000 2.788 302 T HA -0.165 4.182 4.350 -0.004 0.000 0.268 302 T C 1.910 176.573 174.700 -0.062 0.000 1.044 302 T CA 1.330 63.382 62.100 -0.080 0.000 1.139 302 T CB -0.831 67.992 68.868 -0.075 0.000 0.867 302 T HN 0.219 nan 8.240 nan 0.000 0.454 303 V N 1.642 121.529 119.914 -0.045 0.000 2.343 303 V HA -0.149 3.969 4.120 -0.004 0.000 0.247 303 V C 3.086 179.162 176.094 -0.030 0.000 1.051 303 V CA 2.139 64.419 62.300 -0.033 0.000 1.036 303 V CB -0.835 30.973 31.823 -0.025 0.000 0.654 303 V HN 0.550 nan 8.190 nan 0.000 0.451 304 S N -1.515 114.169 115.700 -0.027 0.000 2.387 304 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 304 S C 2.017 176.606 174.600 -0.020 0.000 1.026 304 S CA 1.356 59.550 58.200 -0.012 0.000 0.972 304 S CB -0.527 62.680 63.200 0.011 0.000 0.814 304 S HN 0.717 nan 8.310 nan 0.000 0.477 305 C N 2.016 121.289 119.300 -0.046 0.000 2.413 305 C HA -0.051 4.407 4.460 -0.004 0.000 0.277 305 C C 2.452 177.406 174.990 -0.060 0.000 1.228 305 C CA 0.779 59.756 59.018 -0.069 0.000 1.731 305 C CB -1.541 26.128 27.740 -0.119 0.000 2.042 305 C HN 0.565 nan 8.230 nan 0.000 0.468 306 L N 0.392 121.581 121.223 -0.057 0.000 2.012 306 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 306 L C 2.985 179.844 176.870 -0.019 0.000 1.073 306 L CA 2.151 56.968 54.840 -0.039 0.000 0.748 306 L CB -0.822 41.215 42.059 -0.037 0.000 0.891 306 L HN 0.421 nan 8.230 nan 0.000 0.431 307 R N 0.502 120.990 120.500 -0.020 0.000 2.091 307 R HA -0.191 4.147 4.340 -0.004 0.000 0.238 307 R C 2.300 178.593 176.300 -0.011 0.000 1.136 307 R CA 1.622 57.714 56.100 -0.014 0.000 0.959 307 R CB -0.263 30.026 30.300 -0.019 0.000 0.856 307 R HN 0.290 nan 8.270 nan 0.000 0.437 308 I N 0.452 121.013 120.570 -0.015 0.000 2.113 308 I HA -0.285 3.883 4.170 -0.004 0.000 0.238 308 I C 2.408 178.534 176.117 0.016 0.000 1.070 308 I CA 1.616 62.909 61.300 -0.012 0.000 1.332 308 I CB -0.309 37.685 38.000 -0.011 0.000 1.044 308 I HN 0.177 nan 8.210 nan 0.000 0.402 309 V N -0.965 118.957 119.914 0.013 0.000 2.548 309 V HA -0.179 3.939 4.120 -0.004 0.000 0.249 309 V C 2.360 178.532 176.094 0.130 0.000 1.055 309 V CA 1.268 63.603 62.300 0.059 0.000 1.065 309 V CB -0.835 30.986 31.823 -0.004 0.000 0.681 309 V HN 0.369 nan 8.190 nan 0.000 0.462 310 L N 2.523 123.787 121.223 0.068 0.000 2.046 310 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 310 L C 2.781 179.686 176.870 0.058 0.000 1.077 310 L CA 2.542 57.418 54.840 0.060 0.000 0.747 310 L CB -0.876 41.201 42.059 0.030 0.000 0.896 310 L HN 0.651 nan 8.230 nan 0.000 0.432 311 S N -0.941 114.788 115.700 0.048 0.000 2.402 311 S HA -0.143 4.324 4.470 -0.004 0.000 0.229 311 S C 2.062 176.698 174.600 0.060 0.000 1.021 311 S CA 1.360 59.587 58.200 0.046 0.000 0.974 311 S CB -0.938 62.271 63.200 0.015 0.000 0.800 311 S HN 0.513 nan 8.310 nan 0.000 0.484 312 I N 2.308 122.936 120.570 0.097 0.000 2.252 312 I HA -0.099 4.069 4.170 -0.004 0.000 0.245 312 I C 3.118 179.278 176.117 0.071 0.000 1.102 312 I CA 1.091 62.477 61.300 0.143 0.000 1.385 312 I CB -0.729 37.443 38.000 0.288 0.000 1.064 312 I HN 0.420 nan 8.210 nan 0.000 0.414 313 A N 0.446 123.303 122.820 0.063 0.000 1.908 313 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 313 A C 2.490 179.982 177.584 -0.153 0.000 1.181 313 A CA 2.312 54.230 52.037 -0.198 0.000 0.627 313 A CB -0.714 18.224 19.000 -0.104 0.000 0.818 313 A HN 0.421 nan 8.150 nan 0.000 0.445 314 S N -0.305 115.367 115.700 -0.046 0.000 2.383 314 S HA -0.012 4.456 4.470 -0.004 0.000 0.227 314 S C 2.083 176.606 174.600 -0.129 0.000 1.026 314 S CA 0.934 59.123 58.200 -0.019 0.000 0.981 314 S CB -0.710 62.546 63.200 0.093 0.000 0.818 314 S HN 0.756 nan 8.310 nan 0.000 0.472 315 G N 1.917 110.646 108.800 -0.118 0.000 2.421 315 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.216 315 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.216 315 G C 1.384 176.172 174.900 -0.185 0.000 1.171 315 G CA 0.826 45.806 45.100 -0.199 0.000 0.775 315 G HN 0.393 nan 8.290 nan 0.000 0.543 316 L N 1.279 122.379 121.223 -0.205 0.000 2.056 316 L HA 0.211 4.549 4.340 -0.004 0.000 0.207 316 L C 3.093 179.744 176.870 -0.364 0.000 1.078 316 L CA 1.981 56.621 54.840 -0.333 0.000 0.749 316 L CB -0.690 41.090 42.059 -0.465 0.000 0.901 316 L HN 0.242 nan 8.230 nan 0.000 0.433 317 A N -1.631 121.040 122.820 -0.248 0.000 1.933 317 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 317 A C 2.250 179.807 177.584 -0.045 0.000 1.175 317 A CA 1.790 53.758 52.037 -0.116 0.000 0.628 317 A CB -0.965 17.993 19.000 -0.071 0.000 0.814 317 A HN 0.679 nan 8.150 nan 0.000 0.444 318 H N -0.226 118.727 119.070 -0.195 0.000 2.357 318 H HA 0.025 4.578 4.556 -0.004 0.000 0.301 318 H C 1.771 177.046 175.328 -0.088 0.000 1.082 318 H CA 1.807 57.744 56.048 -0.184 0.000 1.342 318 H CB -0.201 29.280 29.762 -0.468 0.000 1.389 318 H HN 0.377 nan 8.280 nan 0.000 0.511 319 L N -0.738 120.452 121.223 -0.055 0.000 1.989 319 L HA -0.238 4.100 4.340 -0.004 0.000 0.211 319 L C 2.371 179.304 176.870 0.105 0.000 1.071 319 L CA 1.823 56.667 54.840 0.007 0.000 0.749 319 L CB -0.590 41.519 42.059 0.082 0.000 0.890 319 L HN 0.516 nan 8.230 nan 0.000 0.431 320 H N -1.150 117.910 119.070 -0.015 0.000 2.428 320 H HA -0.035 4.519 4.556 -0.004 0.000 0.296 320 H C 0.635 175.984 175.328 0.036 0.000 1.062 320 H CA -0.266 55.809 56.048 0.045 0.000 1.350 320 H CB 0.349 30.131 29.762 0.033 0.000 1.403 320 H HN 0.114 nan 8.280 nan 0.000 0.533 321 I N 2.486 123.114 120.570 0.097 0.000 2.517 321 I HA -0.079 4.089 4.170 -0.004 0.000 0.285 321 I C 0.361 176.469 176.117 -0.014 0.000 1.106 321 I CA 0.136 61.462 61.300 0.044 0.000 1.402 321 I CB 0.354 38.358 38.000 0.006 0.000 1.399 321 I HN 0.089 nan 8.210 nan 0.000 0.535 322 E N 7.675 127.884 120.200 0.014 0.000 2.194 322 E HA 0.312 4.660 4.350 -0.004 0.000 0.284 322 E C -0.949 175.626 176.600 -0.041 0.000 1.035 322 E CA -0.446 55.896 56.400 -0.096 0.000 0.836 322 E CB 0.625 30.222 29.700 -0.173 0.000 1.070 322 E HN 0.573 nan 8.360 nan 0.000 0.401 323 I N 5.529 126.036 120.570 -0.105 0.000 2.321 323 I HA 0.226 4.394 4.170 -0.004 0.000 0.291 323 I C -0.291 175.790 176.117 -0.061 0.000 0.998 323 I CA -0.562 60.739 61.300 0.001 0.000 1.227 323 I CB 0.602 38.594 38.000 -0.014 0.000 1.368 323 I HN 0.456 nan 8.210 nan 0.000 0.466 324 F N 3.685 123.621 119.950 -0.023 0.000 2.378 324 F HA 0.707 5.232 4.527 -0.003 0.000 0.325 324 F C 1.129 176.915 175.800 -0.023 0.000 1.097 324 F CA 0.417 58.401 58.000 -0.027 0.000 1.079 324 F CB 1.518 40.508 39.000 -0.018 0.000 1.240 324 F HN 0.659 nan 8.300 nan 0.000 0.519 325 G N 0.491 109.378 108.800 0.145 0.000 2.466 325 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.316 325 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.316 325 G C 0.496 175.410 174.900 0.022 0.000 1.270 325 G CA -0.318 44.831 45.100 0.082 0.000 0.982 325 G HN 0.924 nan 8.290 nan 0.000 0.506 326 T N -2.554 112.010 114.554 0.018 0.000 2.995 326 T HA 0.131 4.479 4.350 -0.004 0.000 0.269 326 T C 1.347 176.043 174.700 -0.007 0.000 1.091 326 T CA 2.116 64.217 62.100 0.001 0.000 1.128 326 T CB 0.085 68.956 68.868 0.005 0.000 0.891 326 T HN 0.580 nan 8.240 nan 0.000 0.492 327 Q N 0.994 120.794 119.800 0.001 0.000 2.324 327 Q HA 0.436 4.774 4.340 -0.004 0.000 0.373 327 Q C 0.600 176.596 176.000 -0.007 0.000 0.909 327 Q CA -0.658 55.143 55.803 -0.002 0.000 1.135 327 Q CB 0.958 29.702 28.738 0.010 0.000 1.313 327 Q HN 0.619 nan 8.270 nan 0.000 0.417 328 G N 0.997 109.778 108.800 -0.032 0.000 2.574 328 G HA2 0.427 4.385 3.960 -0.004 0.000 0.248 328 G HA3 0.427 4.385 3.960 -0.004 0.000 0.248 328 G C -0.671 174.175 174.900 -0.088 0.000 1.422 328 G CA -0.144 44.922 45.100 -0.056 0.000 1.051 328 G HN 0.136 nan 8.290 nan 0.000 0.560 329 K N 0.022 120.335 120.400 -0.144 0.000 2.580 329 K HA 0.271 4.588 4.320 -0.004 0.000 0.258 329 K C -3.075 173.391 176.600 -0.224 0.000 0.936 329 K CA -1.339 54.852 56.287 -0.161 0.000 0.852 329 K CB 2.804 35.219 32.500 -0.142 0.000 1.329 329 K HN 0.256 nan 8.250 nan 0.000 0.430 330 P HA 0.057 nan 4.420 nan 0.000 0.272 330 P C -0.566 176.609 177.300 -0.209 0.000 1.223 330 P CA -0.211 62.725 63.100 -0.274 0.000 0.784 330 P CB 0.785 32.324 31.700 -0.268 0.000 0.923 331 A N 3.430 126.127 122.820 -0.205 0.000 2.498 331 A HA 0.322 4.640 4.320 -0.004 0.000 0.239 331 A C 0.297 177.900 177.584 0.031 0.000 1.068 331 A CA 0.176 52.188 52.037 -0.042 0.000 0.766 331 A CB -0.697 18.338 19.000 0.060 0.000 1.003 331 A HN 0.490 nan 8.150 nan 0.000 0.497 332 I N 1.113 121.801 120.570 0.196 0.000 2.533 332 I HA 0.547 4.715 4.170 -0.004 0.000 0.290 332 I C 0.281 176.602 176.117 0.339 0.000 1.056 332 I CA -0.333 61.117 61.300 0.250 0.000 1.057 332 I CB 2.175 40.224 38.000 0.082 0.000 1.240 332 I HN 0.709 nan 8.210 nan 0.000 0.423 333 A N 4.166 127.167 122.820 0.301 0.000 2.330 333 A HA 0.402 4.719 4.320 -0.004 0.000 0.327 333 A C 0.390 178.092 177.584 0.198 0.000 1.155 333 A CA -0.430 51.715 52.037 0.181 0.000 0.803 333 A CB 0.727 19.673 19.000 -0.090 0.000 1.208 333 A HN 0.914 nan 8.150 nan 0.000 0.477 334 H N 1.728 120.899 119.070 0.170 0.000 2.317 334 H HA -0.023 4.531 4.556 -0.004 0.000 0.304 334 H C 0.616 176.012 175.328 0.114 0.000 1.067 334 H CA 2.036 58.158 56.048 0.124 0.000 1.352 334 H CB 0.111 29.951 29.762 0.128 0.000 1.398 334 H HN 0.912 nan 8.280 nan 0.000 0.510 335 R N -0.697 120.000 120.500 0.328 0.000 3.840 335 R HA -0.162 4.176 4.340 -0.004 0.000 0.464 335 R C -0.551 175.921 176.300 0.286 0.000 0.986 335 R CA 1.144 57.395 56.100 0.250 0.000 1.305 335 R CB -1.549 28.831 30.300 0.134 0.000 1.950 335 R HN 0.319 nan 8.270 nan 0.000 0.526 336 D N 0.337 121.020 120.400 0.471 0.000 3.100 336 D HA 0.167 4.805 4.640 -0.004 0.000 0.350 336 D C -1.141 175.306 176.300 0.245 0.000 1.310 336 D CA -0.420 53.772 54.000 0.321 0.000 0.741 336 D CB 0.353 41.300 40.800 0.245 0.000 1.248 336 D HN 0.022 nan 8.370 nan 0.000 0.527 337 L N 2.223 123.499 121.223 0.088 0.000 2.410 337 L HA 0.395 4.732 4.340 -0.004 0.000 0.273 337 L C -0.040 176.672 176.870 -0.264 0.000 1.152 337 L CA 0.721 55.434 54.840 -0.211 0.000 0.855 337 L CB 0.052 42.045 42.059 -0.110 0.000 1.129 337 L HN 0.244 nan 8.230 nan 0.000 0.463 338 K N 0.787 120.986 120.400 -0.335 0.000 2.642 338 K HA 0.291 4.608 4.320 -0.004 0.000 0.290 338 K C 0.258 176.748 176.600 -0.184 0.000 1.006 338 K CA -0.127 55.791 56.287 -0.614 0.000 0.869 338 K CB 0.577 32.448 32.500 -1.048 0.000 1.499 338 K HN 0.302 nan 8.250 nan 0.000 0.403 339 S N 0.277 115.985 115.700 0.014 0.000 2.419 339 S HA -0.133 4.335 4.470 -0.004 0.000 0.233 339 S C 1.289 175.962 174.600 0.122 0.000 1.016 339 S CA 0.868 59.163 58.200 0.157 0.000 0.974 339 S CB -0.399 63.011 63.200 0.351 0.000 0.786 339 S HN 0.617 nan 8.310 nan 0.000 0.492 340 K N 1.244 121.661 120.400 0.028 0.000 2.362 340 K HA 0.095 4.413 4.320 -0.004 0.000 0.200 340 K C 0.539 177.147 176.600 0.012 0.000 1.046 340 K CA 0.851 57.130 56.287 -0.013 0.000 0.952 340 K CB -0.188 32.219 32.500 -0.155 0.000 0.753 340 K HN 0.291 nan 8.250 nan 0.000 0.466 341 N N 0.479 119.182 118.700 0.004 0.000 2.279 341 N HA 0.194 4.932 4.740 -0.004 0.000 0.226 341 N C -0.747 174.793 175.510 0.051 0.000 1.126 341 N CA 0.240 53.322 53.050 0.052 0.000 0.846 341 N CB 0.527 39.064 38.487 0.084 0.000 1.050 341 N HN 0.078 nan 8.380 nan 0.000 0.502 342 I N 0.771 121.363 120.570 0.037 0.000 2.533 342 I HA 0.281 4.449 4.170 -0.004 0.000 0.290 342 I C -0.907 175.214 176.117 0.008 0.000 1.056 342 I CA -0.792 60.523 61.300 0.026 0.000 1.057 342 I CB 2.296 40.309 38.000 0.021 0.000 1.240 342 I HN -0.332 nan 8.210 nan 0.000 0.423 343 L N 6.098 127.304 121.223 -0.028 0.000 2.331 343 L HA 0.541 4.878 4.340 -0.004 0.000 0.275 343 L C -0.134 176.622 176.870 -0.190 0.000 1.022 343 L CA -0.856 53.934 54.840 -0.084 0.000 0.812 343 L CB 1.918 43.939 42.059 -0.064 0.000 1.257 343 L HN 0.220 nan 8.230 nan 0.000 0.435 344 V N 3.302 123.075 119.914 -0.234 0.000 2.407 344 V HA 0.344 4.462 4.120 -0.004 0.000 0.278 344 V C 0.399 176.299 176.094 -0.324 0.000 1.037 344 V CA -0.840 61.255 62.300 -0.342 0.000 0.900 344 V CB 1.317 32.783 31.823 -0.595 0.000 0.983 344 V HN 0.672 nan 8.190 nan 0.000 0.459 345 K N 3.083 123.296 120.400 -0.311 0.000 2.095 345 K HA 0.437 4.755 4.320 -0.004 0.000 0.252 345 K C 0.734 177.262 176.600 -0.119 0.000 0.977 345 K CA -0.790 55.365 56.287 -0.219 0.000 0.900 345 K CB 1.517 33.873 32.500 -0.239 0.000 1.060 345 K HN 0.391 nan 8.250 nan 0.000 0.449 346 K N 1.089 121.475 120.400 -0.023 0.000 2.280 346 K HA -0.138 4.180 4.320 -0.004 0.000 0.202 346 K C 1.191 177.777 176.600 -0.022 0.000 1.047 346 K CA 1.313 57.592 56.287 -0.013 0.000 0.942 346 K CB -0.062 32.457 32.500 0.032 0.000 0.739 346 K HN 0.521 nan 8.250 nan 0.000 0.457 347 N N -0.306 118.377 118.700 -0.028 0.000 2.515 347 N HA -0.035 4.703 4.740 -0.004 0.000 0.191 347 N C 0.955 176.438 175.510 -0.044 0.000 1.182 347 N CA 1.080 54.112 53.050 -0.029 0.000 0.879 347 N CB 0.296 38.768 38.487 -0.025 0.000 0.984 347 N HN 0.215 nan 8.380 nan 0.000 0.453 348 G N -1.011 107.745 108.800 -0.072 0.000 2.199 348 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.254 348 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.254 348 G C -0.111 174.735 174.900 -0.090 0.000 0.982 348 G CA 0.306 45.358 45.100 -0.080 0.000 0.632 348 G HN 0.518 nan 8.290 nan 0.000 0.529 349 Q N -0.620 119.127 119.800 -0.089 0.000 2.318 349 Q HA 0.615 4.953 4.340 -0.004 0.000 0.222 349 Q C 0.076 175.998 176.000 -0.130 0.000 1.003 349 Q CA -0.035 55.718 55.803 -0.084 0.000 0.936 349 Q CB 1.444 30.144 28.738 -0.062 0.000 1.204 349 Q HN 0.364 nan 8.270 nan 0.000 0.524 350 C N 0.389 119.628 119.300 -0.101 0.000 2.595 350 C HA 0.774 5.232 4.460 -0.004 0.000 0.338 350 C C -0.103 174.832 174.990 -0.090 0.000 1.219 350 C CA -0.781 58.165 59.018 -0.120 0.000 1.811 350 C CB 0.903 28.602 27.740 -0.068 0.000 2.313 350 C HN 0.987 nan 8.230 nan 0.000 0.499 351 C N 0.407 119.647 119.300 -0.100 0.000 2.797 351 C HA 0.778 5.236 4.460 -0.004 0.000 0.306 351 C C -0.757 174.250 174.990 0.029 0.000 1.207 351 C CA -0.857 58.150 59.018 -0.018 0.000 1.507 351 C CB -0.447 27.283 27.740 -0.016 0.000 2.028 351 C HN 0.812 nan 8.230 nan 0.000 0.475 352 I N 2.699 123.313 120.570 0.072 0.000 2.428 352 I HA 0.578 4.746 4.170 -0.004 0.000 0.289 352 I C 0.788 177.012 176.117 0.178 0.000 1.019 352 I CA 0.256 61.611 61.300 0.092 0.000 1.351 352 I CB 1.287 39.326 38.000 0.065 0.000 1.412 352 I HN 1.028 nan 8.210 nan 0.000 0.513 353 A N 4.107 127.054 122.820 0.211 0.000 2.387 353 A HA 0.630 4.948 4.320 -0.004 0.000 0.303 353 A C -0.546 177.252 177.584 0.357 0.000 1.145 353 A CA -0.394 51.804 52.037 0.267 0.000 0.801 353 A CB 1.158 20.283 19.000 0.209 0.000 1.342 353 A HN 0.771 nan 8.150 nan 0.000 0.440 354 D N -0.767 119.802 120.400 0.280 0.000 4.248 354 D HA -0.114 4.524 4.640 -0.004 0.000 0.248 354 D C -0.495 175.797 176.300 -0.014 0.000 1.056 354 D CA 0.640 54.766 54.000 0.209 0.000 1.191 354 D CB -1.225 39.730 40.800 0.259 0.000 0.870 354 D HN 0.465 nan 8.370 nan 0.000 0.410 355 L N 1.717 122.912 121.223 -0.048 0.000 2.791 355 L HA 0.356 4.694 4.340 -0.004 0.000 0.239 355 L C 2.385 179.176 176.870 -0.132 0.000 1.203 355 L CA 0.169 54.882 54.840 -0.213 0.000 1.002 355 L CB 0.372 42.277 42.059 -0.257 0.000 1.295 355 L HN 0.412 nan 8.230 nan 0.000 0.504 356 G N 0.291 109.075 108.800 -0.027 0.000 2.471 356 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.219 356 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.219 356 G C 1.286 176.237 174.900 0.084 0.000 1.125 356 G CA 0.446 45.546 45.100 -0.000 0.000 0.775 356 G HN 0.370 nan 8.290 nan 0.000 0.548 357 L N 0.455 121.722 121.223 0.072 0.000 2.728 357 L HA 0.419 4.757 4.340 -0.004 0.000 0.238 357 L C 1.425 178.281 176.870 -0.024 0.000 1.143 357 L CA -0.576 54.303 54.840 0.064 0.000 0.937 357 L CB 0.374 42.501 42.059 0.113 0.000 1.225 357 L HN 0.173 nan 8.230 nan 0.000 0.507 358 A N 0.962 123.727 122.820 -0.091 0.000 2.445 358 A HA 0.447 4.765 4.320 -0.004 0.000 0.242 358 A C -0.008 177.545 177.584 -0.051 0.000 1.075 358 A CA -0.093 51.891 52.037 -0.088 0.000 0.777 358 A CB 0.351 19.268 19.000 -0.139 0.000 1.013 358 A HN 0.088 nan 8.150 nan 0.000 0.493 359 V N 0.270 120.184 119.914 0.000 0.000 2.864 359 V HA 0.870 4.988 4.120 -0.004 0.000 0.314 359 V C -0.381 175.829 176.094 0.194 0.000 1.073 359 V CA -0.978 61.352 62.300 0.050 0.000 0.956 359 V CB 1.363 33.172 31.823 -0.023 0.000 1.023 359 V HN 1.045 nan 8.190 nan 0.000 0.435 360 M N 2.107 121.757 119.600 0.083 0.000 2.591 360 M HA 0.791 5.269 4.480 -0.004 0.000 0.306 360 M C -1.053 175.052 176.300 -0.326 0.000 1.190 360 M CA -0.612 54.634 55.300 -0.090 0.000 0.889 360 M CB 2.171 34.687 32.600 -0.141 0.000 1.728 360 M HN 0.961 nan 8.290 nan 0.000 0.458 361 H N 0.087 118.680 119.070 -0.796 0.000 2.966 361 H HA 0.598 5.152 4.556 -0.004 0.000 0.347 361 H C -1.965 173.017 175.328 -0.576 0.000 1.048 361 H CA -0.270 55.288 56.048 -0.817 0.000 1.295 361 H CB 1.886 30.766 29.762 -1.470 0.000 1.744 361 H HN 0.875 nan 8.280 nan 0.000 0.513 362 S N 3.533 118.725 115.700 -0.846 0.000 2.482 362 S HA 0.142 4.610 4.470 -0.004 0.000 0.303 362 S C 1.093 175.179 174.600 -0.857 0.000 1.091 362 S CA -0.540 57.233 58.200 -0.711 0.000 1.057 362 S CB 2.007 64.933 63.200 -0.458 0.000 1.031 362 S HN 0.918 nan 8.310 nan 0.000 0.485 363 Q N 3.135 122.589 119.800 -0.576 0.000 2.061 363 Q HA -0.135 4.202 4.340 -0.004 0.000 0.204 363 Q C 1.968 177.854 176.000 -0.191 0.000 0.984 363 Q CA 2.649 58.299 55.803 -0.255 0.000 0.846 363 Q CB -0.420 28.340 28.738 0.036 0.000 0.902 363 Q HN 0.954 nan 8.270 nan 0.000 0.421 364 S N -0.518 115.071 115.700 -0.186 0.000 2.380 364 S HA -0.131 4.337 4.470 -0.004 0.000 0.229 364 S C 0.852 175.383 174.600 -0.115 0.000 1.043 364 S CA 1.415 59.550 58.200 -0.109 0.000 1.038 364 S CB -0.793 62.344 63.200 -0.104 0.000 0.872 364 S HN 0.324 nan 8.310 nan 0.000 0.456 365 T N 2.412 116.859 114.554 -0.178 0.000 2.806 365 T HA 0.573 4.920 4.350 -0.004 0.000 0.290 365 T C 0.190 174.818 174.700 -0.119 0.000 0.966 365 T CA 0.105 62.121 62.100 -0.139 0.000 1.060 365 T CB 1.001 69.777 68.868 -0.154 0.000 0.927 365 T HN 0.554 nan 8.240 nan 0.000 0.485 366 N N 1.485 120.152 118.700 -0.055 0.000 3.234 366 N HA 0.511 5.249 4.740 -0.004 0.000 0.272 366 N C 0.093 175.604 175.510 0.002 0.000 1.254 366 N CA -0.565 52.478 53.050 -0.012 0.000 1.087 366 N CB 0.149 38.638 38.487 0.003 0.000 1.356 366 N HN 0.895 nan 8.380 nan 0.000 0.511 367 Q N -0.378 119.424 119.800 0.004 0.000 4.082 367 Q HA 0.674 5.012 4.340 -0.004 0.000 0.180 367 Q C -0.038 175.984 176.000 0.037 0.000 0.863 367 Q CA -0.038 55.776 55.803 0.018 0.000 0.772 367 Q CB -0.983 27.756 28.738 0.001 0.000 1.527 367 Q HN 1.862 nan 8.270 nan 0.000 0.441 368 L N -0.391 120.882 121.223 0.083 0.000 2.534 368 L HA 0.707 5.044 4.340 -0.004 0.000 0.271 368 L C 0.351 177.273 176.870 0.086 0.000 1.178 368 L CA 0.701 55.617 54.840 0.126 0.000 0.907 368 L CB -0.361 41.797 42.059 0.166 0.000 1.164 368 L HN 1.190 nan 8.230 nan 0.000 0.482 369 D N 2.002 122.443 120.400 0.068 0.000 2.575 369 D HA 0.561 5.198 4.640 -0.004 0.000 0.250 369 D C 0.388 176.695 176.300 0.012 0.000 1.279 369 D CA 0.276 54.298 54.000 0.036 0.000 0.925 369 D CB 1.523 42.335 40.800 0.020 0.000 1.261 369 D HN 1.931 nan 8.370 nan 0.000 0.567 370 V N 0.473 120.379 119.914 -0.013 0.000 3.413 370 V HA 0.569 4.687 4.120 -0.004 0.000 0.344 370 V C 1.379 177.452 176.094 -0.035 0.000 1.225 370 V CA 0.480 62.730 62.300 -0.083 0.000 1.324 370 V CB -1.397 30.346 31.823 -0.133 0.000 1.161 370 V HN 1.875 nan 8.190 nan 0.000 0.432 371 G N 0.790 109.587 108.800 -0.005 0.000 2.641 371 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.254 371 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.254 371 G C 0.213 175.131 174.900 0.029 0.000 1.315 371 G CA 0.538 45.649 45.100 0.019 0.000 0.907 371 G HN 1.783 nan 8.290 nan 0.000 0.572 372 N N -0.668 118.058 118.700 0.043 0.000 2.390 372 N HA 0.481 5.219 4.740 -0.004 0.000 0.259 372 N C -0.055 175.488 175.510 0.056 0.000 1.395 372 N CA 0.934 54.010 53.050 0.043 0.000 0.852 372 N CB 0.526 39.036 38.487 0.038 0.000 1.371 372 N HN 1.027 nan 8.380 nan 0.000 0.491 373 N N 2.042 120.784 118.700 0.069 0.000 2.434 373 N HA 0.345 5.083 4.740 -0.004 0.000 0.272 373 N C -2.414 173.147 175.510 0.084 0.000 1.040 373 N CA -1.431 51.675 53.050 0.093 0.000 0.956 373 N CB 1.313 39.877 38.487 0.129 0.000 1.108 373 N HN 0.150 nan 8.380 nan 0.000 0.481 374 P HA 0.218 nan 4.420 nan 0.000 0.237 374 P C -1.187 176.153 177.300 0.067 0.000 1.788 374 P CA 0.168 63.304 63.100 0.061 0.000 1.061 374 P CB -0.223 31.507 31.700 0.050 0.000 1.967 375 R N 0.593 121.138 120.500 0.074 0.000 2.561 375 R HA 0.627 4.965 4.340 -0.004 0.000 0.266 375 R C -0.518 175.832 176.300 0.084 0.000 1.091 375 R CA -0.352 55.793 56.100 0.076 0.000 0.927 375 R CB 0.969 31.326 30.300 0.095 0.000 1.240 375 R HN 0.188 nan 8.270 nan 0.000 0.449 376 V N -0.617 119.349 119.914 0.087 0.000 3.344 376 V HA 1.009 5.127 4.120 -0.004 0.000 0.301 376 V C 0.964 177.131 176.094 0.120 0.000 1.286 376 V CA -0.398 61.970 62.300 0.112 0.000 1.028 376 V CB 1.397 33.297 31.823 0.129 0.000 1.223 376 V HN 1.396 nan 8.190 nan 0.000 0.478 377 G N -0.448 108.441 108.800 0.148 0.000 2.580 377 G HA2 0.475 4.433 3.960 -0.004 0.000 0.278 377 G HA3 0.475 4.433 3.960 -0.004 0.000 0.278 377 G C -0.074 174.915 174.900 0.148 0.000 1.212 377 G CA -0.243 44.950 45.100 0.156 0.000 0.939 377 G HN 0.845 nan 8.290 nan 0.000 0.513 378 T N 0.850 115.493 114.554 0.149 0.000 2.871 378 T HA 0.044 4.392 4.350 -0.004 0.000 0.296 378 T C 1.505 176.332 174.700 0.211 0.000 0.998 378 T CA 0.112 62.310 62.100 0.164 0.000 1.162 378 T CB 0.897 69.866 68.868 0.169 0.000 0.947 378 T HN 0.443 nan 8.240 nan 0.000 0.536 379 K N 2.531 123.028 120.400 0.162 0.000 2.044 379 K HA -0.114 4.204 4.320 -0.004 0.000 0.210 379 K C 2.299 178.964 176.600 0.108 0.000 1.049 379 K CA 1.299 57.654 56.287 0.114 0.000 0.927 379 K CB -0.142 32.406 32.500 0.081 0.000 0.713 379 K HN 0.453 nan 8.250 nan 0.000 0.443 380 R N -0.789 119.814 120.500 0.170 0.000 2.159 380 R HA -0.158 4.180 4.340 -0.004 0.000 0.237 380 R C 1.035 177.429 176.300 0.156 0.000 1.131 380 R CA 1.537 57.721 56.100 0.140 0.000 0.982 380 R CB -0.087 30.312 30.300 0.164 0.000 0.868 380 R HN 0.318 nan 8.270 nan 0.000 0.453 381 Y N -0.639 119.790 120.300 0.215 0.000 2.458 381 Y HA 0.249 4.798 4.550 -0.003 0.000 0.256 381 Y C 0.350 176.457 175.900 0.345 0.000 1.159 381 Y CA -0.516 57.773 58.100 0.315 0.000 1.261 381 Y CB 0.464 39.079 38.460 0.259 0.000 1.119 381 Y HN -0.068 nan 8.280 nan 0.000 0.524 382 M N 0.969 120.731 119.600 0.270 0.000 2.219 382 M HA 0.277 4.755 4.480 -0.004 0.000 0.353 382 M C 0.580 176.753 176.300 -0.211 0.000 1.304 382 M CA -0.298 55.048 55.300 0.077 0.000 1.115 382 M CB 0.643 33.224 32.600 -0.031 0.000 1.664 382 M HN 0.196 nan 8.290 nan 0.000 0.459 383 A N 5.594 128.158 122.820 -0.427 0.000 2.406 383 A HA 0.310 4.627 4.320 -0.004 0.000 0.243 383 A C -1.624 175.464 177.584 -0.827 0.000 1.082 383 A CA -1.259 50.094 52.037 -1.140 0.000 0.786 383 A CB -0.418 18.212 19.000 -0.618 0.000 1.029 383 A HN 0.621 nan 8.150 nan 0.000 0.495 384 P HA -0.211 nan 4.420 nan 0.000 0.215 384 P C 1.199 178.297 177.300 -0.336 0.000 1.153 384 P CA 1.728 64.489 63.100 -0.565 0.000 0.853 384 P CB -0.031 31.380 31.700 -0.481 0.000 0.788 385 E N 0.137 120.167 120.200 -0.282 0.000 2.204 385 E HA -0.084 4.264 4.350 -0.004 0.000 0.194 385 E C 1.790 178.318 176.600 -0.119 0.000 0.989 385 E CA 1.097 57.398 56.400 -0.165 0.000 0.824 385 E CB -1.308 28.309 29.700 -0.139 0.000 0.756 385 E HN 0.105 nan 8.360 nan 0.000 0.477 386 V N 1.634 121.466 119.914 -0.138 0.000 2.379 386 V HA -0.195 3.923 4.120 -0.004 0.000 0.245 386 V C 2.643 178.760 176.094 0.038 0.000 1.044 386 V CA 1.287 63.572 62.300 -0.025 0.000 1.036 386 V CB -0.531 31.289 31.823 -0.005 0.000 0.664 386 V HN 0.152 nan 8.190 nan 0.000 0.453 387 L N 1.133 122.253 121.223 -0.172 0.000 2.056 387 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 387 L C 1.953 178.781 176.870 -0.070 0.000 1.078 387 L CA 1.818 56.441 54.840 -0.362 0.000 0.749 387 L CB -0.630 41.119 42.059 -0.517 0.000 0.901 387 L HN 0.555 nan 8.230 nan 0.000 0.433 388 D N -1.079 119.282 120.400 -0.066 0.000 2.358 388 D HA -0.044 4.594 4.640 -0.004 0.000 0.224 388 D C 0.354 176.667 176.300 0.022 0.000 1.123 388 D CA -0.169 53.825 54.000 -0.011 0.000 0.833 388 D CB -0.239 40.525 40.800 -0.059 0.000 0.946 388 D HN 0.304 nan 8.370 nan 0.000 0.505 389 E N -1.110 119.126 120.200 0.059 0.000 2.805 389 E HA -0.268 4.080 4.350 -0.004 0.000 0.266 389 E C 0.457 177.056 176.600 -0.002 0.000 1.092 389 E CA 1.153 57.578 56.400 0.042 0.000 0.781 389 E CB -1.941 27.787 29.700 0.047 0.000 1.379 389 E HN 0.636 nan 8.360 nan 0.000 0.433 390 T N -1.920 112.619 114.554 -0.025 0.000 3.129 390 T HA 0.165 4.512 4.350 -0.004 0.000 0.251 390 T C 0.925 175.591 174.700 -0.056 0.000 1.117 390 T CA -0.193 61.884 62.100 -0.038 0.000 1.034 390 T CB 0.103 68.945 68.868 -0.044 0.000 0.968 390 T HN 0.366 nan 8.240 nan 0.000 0.526 391 I N 2.178 122.706 120.570 -0.069 0.000 2.775 391 I HA 0.021 4.189 4.170 -0.004 0.000 0.290 391 I C -0.073 175.972 176.117 -0.119 0.000 1.203 391 I CA -0.156 61.074 61.300 -0.116 0.000 1.433 391 I CB 0.590 38.505 38.000 -0.143 0.000 1.354 391 I HN 0.265 nan 8.210 nan 0.000 0.579 392 Q N 6.803 126.512 119.800 -0.152 0.000 2.553 392 Q HA 0.091 4.429 4.340 -0.004 0.000 0.221 392 Q C 1.196 177.097 176.000 -0.165 0.000 1.219 392 Q CA -0.285 55.445 55.803 -0.121 0.000 0.955 392 Q CB 0.849 29.527 28.738 -0.100 0.000 1.399 392 Q HN 0.818 nan 8.270 nan 0.000 0.551 393 V N -1.083 118.775 119.914 -0.094 0.000 2.913 393 V HA -0.164 3.953 4.120 -0.004 0.000 0.260 393 V C 0.859 177.010 176.094 0.096 0.000 1.098 393 V CA 1.419 63.707 62.300 -0.019 0.000 1.121 393 V CB -0.020 31.860 31.823 0.094 0.000 0.714 393 V HN 0.495 nan 8.190 nan 0.000 0.487 394 D N -0.330 120.098 120.400 0.046 0.000 2.339 394 D HA 0.158 4.795 4.640 -0.004 0.000 0.217 394 D C 0.286 176.623 176.300 0.062 0.000 1.050 394 D CA 0.381 54.427 54.000 0.076 0.000 0.856 394 D CB 0.174 41.003 40.800 0.047 0.000 0.922 394 D HN 0.518 nan 8.370 nan 0.000 0.518 395 C N 1.456 120.764 119.300 0.012 0.000 2.251 395 C HA 0.212 4.670 4.460 -0.004 0.000 0.323 395 C C 1.598 176.592 174.990 0.008 0.000 1.241 395 C CA -1.095 57.917 59.018 -0.009 0.000 1.601 395 C CB -0.848 26.856 27.740 -0.060 0.000 2.251 395 C HN 0.211 nan 8.230 nan 0.000 0.488 396 F N 2.361 122.265 119.950 -0.078 0.000 2.202 396 F HA -0.160 4.365 4.527 -0.004 0.000 0.301 396 F C 1.752 177.566 175.800 0.023 0.000 1.082 396 F CA 1.909 59.908 58.000 -0.002 0.000 1.313 396 F CB 0.035 38.869 39.000 -0.277 0.000 1.024 396 F HN 0.579 nan 8.300 nan 0.000 0.495 397 D N -0.584 119.766 120.400 -0.084 0.000 2.310 397 D HA -0.111 4.527 4.640 -0.004 0.000 0.212 397 D C 2.424 178.584 176.300 -0.233 0.000 0.965 397 D CA 1.018 54.928 54.000 -0.151 0.000 0.879 397 D CB -0.284 40.496 40.800 -0.033 0.000 0.921 397 D HN 0.241 nan 8.370 nan 0.000 0.510 398 S N 0.162 115.681 115.700 -0.302 0.000 2.374 398 S HA -0.194 4.274 4.470 -0.004 0.000 0.227 398 S C 1.680 176.008 174.600 -0.454 0.000 1.037 398 S CA 0.924 58.888 58.200 -0.393 0.000 1.024 398 S CB -0.351 62.523 63.200 -0.542 0.000 0.861 398 S HN 0.376 nan 8.310 nan 0.000 0.456 399 Y N 1.536 121.650 120.300 -0.309 0.000 2.242 399 Y HA 0.002 4.550 4.550 -0.003 0.000 0.291 399 Y C 2.310 178.050 175.900 -0.266 0.000 1.137 399 Y CA 0.679 58.599 58.100 -0.301 0.000 1.181 399 Y CB -0.386 37.801 38.460 -0.455 0.000 0.989 399 Y HN 0.128 nan 8.280 nan 0.000 0.527 400 K N 0.152 120.368 120.400 -0.306 0.000 2.103 400 K HA -0.176 4.141 4.320 -0.004 0.000 0.207 400 K C 2.089 178.675 176.600 -0.024 0.000 1.048 400 K CA 1.574 57.645 56.287 -0.361 0.000 0.930 400 K CB -0.169 31.986 32.500 -0.574 0.000 0.716 400 K HN 0.263 nan 8.250 nan 0.000 0.444 401 R N 0.082 120.570 120.500 -0.021 0.000 2.115 401 R HA -0.035 4.303 4.340 -0.004 0.000 0.226 401 R C 2.168 178.568 176.300 0.166 0.000 1.100 401 R CA 0.701 56.852 56.100 0.086 0.000 0.980 401 R CB -0.159 30.164 30.300 0.038 0.000 0.875 401 R HN -0.019 nan 8.270 nan 0.000 0.445 402 V N 1.425 121.404 119.914 0.109 0.000 2.427 402 V HA -0.218 3.900 4.120 -0.004 0.000 0.248 402 V C 1.401 177.679 176.094 0.306 0.000 1.051 402 V CA 1.842 64.245 62.300 0.172 0.000 1.048 402 V CB -0.361 31.523 31.823 0.101 0.000 0.666 402 V HN 0.235 nan 8.190 nan 0.000 0.456 403 D N 0.034 120.609 120.400 0.292 0.000 2.144 403 D HA -0.117 4.521 4.640 -0.004 0.000 0.199 403 D C 2.097 178.621 176.300 0.372 0.000 0.984 403 D CA 1.077 55.284 54.000 0.346 0.000 0.834 403 D CB -0.139 40.912 40.800 0.418 0.000 0.955 403 D HN 0.260 nan 8.370 nan 0.000 0.465 404 I N 0.377 121.164 120.570 0.362 0.000 2.315 404 I HA -0.213 3.955 4.170 -0.004 0.000 0.248 404 I C 2.370 178.745 176.117 0.431 0.000 1.117 404 I CA 0.681 62.185 61.300 0.340 0.000 1.404 404 I CB -0.942 37.214 38.000 0.260 0.000 1.071 404 I HN 0.300 nan 8.210 nan 0.000 0.419 405 W N 2.620 124.092 121.300 0.287 0.000 2.335 405 W HA -0.267 4.390 4.660 -0.004 0.000 0.311 405 W C 2.515 179.279 176.519 0.408 0.000 1.213 405 W CA 2.388 59.948 57.345 0.359 0.000 1.274 405 W CB -0.316 29.308 29.460 0.273 0.000 1.148 405 W HN 0.138 nan 8.180 nan 0.000 0.498 406 A N 0.419 123.598 122.820 0.598 0.000 1.908 406 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 406 A C 1.951 179.775 177.584 0.399 0.000 1.181 406 A CA 1.740 54.094 52.037 0.530 0.000 0.627 406 A CB -1.686 17.610 19.000 0.493 0.000 0.818 406 A HN 0.407 nan 8.150 nan 0.000 0.445 407 F N 1.274 121.350 119.950 0.209 0.000 2.120 407 F HA -0.110 4.414 4.527 -0.004 0.000 0.300 407 F C 2.286 178.146 175.800 0.101 0.000 1.095 407 F CA 1.633 59.707 58.000 0.124 0.000 1.249 407 F CB -0.690 38.346 39.000 0.061 0.000 0.995 407 F HN 0.200 nan 8.300 nan 0.000 0.480 408 G N 0.604 109.451 108.800 0.079 0.000 2.422 408 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.218 408 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.218 408 G C 1.744 176.721 174.900 0.129 0.000 1.146 408 G CA 1.100 46.111 45.100 -0.148 0.000 0.769 408 G HN 0.450 nan 8.290 nan 0.000 0.547 409 L N 0.251 121.632 121.223 0.264 0.000 2.046 409 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 409 L C 2.962 179.981 176.870 0.249 0.000 1.077 409 L CA 0.527 55.476 54.840 0.182 0.000 0.747 409 L CB -0.643 41.372 42.059 -0.074 0.000 0.896 409 L HN 0.082 nan 8.230 nan 0.000 0.432 410 V N -0.139 119.885 119.914 0.184 0.000 2.343 410 V HA -0.269 3.849 4.120 -0.004 0.000 0.247 410 V C 2.407 178.483 176.094 -0.031 0.000 1.051 410 V CA 1.458 63.837 62.300 0.132 0.000 1.036 410 V CB -0.447 31.401 31.823 0.043 0.000 0.654 410 V HN 0.306 nan 8.190 nan 0.000 0.451 411 L N -0.397 120.671 121.223 -0.257 0.000 2.042 411 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 411 L C 2.055 178.900 176.870 -0.042 0.000 1.076 411 L CA 2.130 56.798 54.840 -0.286 0.000 0.749 411 L CB -0.915 40.850 42.059 -0.489 0.000 0.893 411 L HN 0.563 nan 8.230 nan 0.000 0.432 412 W N 0.817 122.079 121.300 -0.064 0.000 2.358 412 W HA -0.197 4.460 4.660 -0.004 0.000 0.303 412 W C 2.325 178.868 176.519 0.039 0.000 1.208 412 W CA 2.091 59.487 57.345 0.085 0.000 1.274 412 W CB -0.094 29.497 29.460 0.218 0.000 1.138 412 W HN 0.253 nan 8.180 nan 0.000 0.515 413 E N -0.244 120.056 120.200 0.166 0.000 2.058 413 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 413 E C 2.082 178.587 176.600 -0.159 0.000 0.997 413 E CA 2.122 58.478 56.400 -0.074 0.000 0.801 413 E CB -0.623 29.209 29.700 0.220 0.000 0.746 413 E HN 0.189 nan 8.360 nan 0.000 0.450 414 V N 1.409 121.273 119.914 -0.084 0.000 2.261 414 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 414 V C 2.381 178.334 176.094 -0.236 0.000 1.047 414 V CA 1.838 64.070 62.300 -0.115 0.000 1.015 414 V CB -0.854 30.912 31.823 -0.094 0.000 0.642 414 V HN 0.331 nan 8.190 nan 0.000 0.446 415 A N -0.088 122.533 122.820 -0.331 0.000 1.948 415 A HA -0.291 4.027 4.320 -0.004 0.000 0.220 415 A C 2.348 179.555 177.584 -0.628 0.000 1.177 415 A CA 2.129 53.826 52.037 -0.567 0.000 0.636 415 A CB -0.624 17.918 19.000 -0.763 0.000 0.815 415 A HN 0.512 nan 8.150 nan 0.000 0.449 416 R N -1.149 119.075 120.500 -0.461 0.000 2.139 416 R HA -0.105 4.233 4.340 -0.004 0.000 0.243 416 R C 1.558 177.711 176.300 -0.245 0.000 1.145 416 R CA 1.324 57.247 56.100 -0.296 0.000 0.976 416 R CB -0.147 29.831 30.300 -0.536 0.000 0.866 416 R HN 0.330 nan 8.270 nan 0.000 0.449 417 R N -0.327 120.026 120.500 -0.244 0.000 2.334 417 R HA 0.172 4.510 4.340 -0.004 0.000 0.216 417 R C 0.601 176.794 176.300 -0.177 0.000 0.905 417 R CA -0.036 55.958 56.100 -0.176 0.000 1.064 417 R CB 0.113 30.335 30.300 -0.130 0.000 1.046 417 R HN 0.219 nan 8.270 nan 0.000 0.508 418 M N 1.827 121.288 119.600 -0.232 0.000 2.188 418 M HA 0.112 4.590 4.480 -0.004 0.000 0.354 418 M C -0.485 175.699 176.300 -0.193 0.000 1.342 418 M CA -0.156 55.014 55.300 -0.217 0.000 1.117 418 M CB 0.961 33.393 32.600 -0.281 0.000 1.670 418 M HN -0.274 nan 8.290 nan 0.000 0.466 419 V N 4.271 124.101 119.914 -0.140 0.000 2.614 419 V HA 0.238 4.356 4.120 -0.004 0.000 0.291 419 V C 0.180 176.208 176.094 -0.109 0.000 1.049 419 V CA -0.192 62.042 62.300 -0.109 0.000 1.038 419 V CB 1.156 32.929 31.823 -0.083 0.000 0.980 419 V HN 0.877 nan 8.190 nan 0.000 0.481 420 S N 3.910 119.557 115.700 -0.090 0.000 2.779 420 S HA 0.408 4.876 4.470 -0.004 0.000 0.293 420 S C 0.156 174.733 174.600 -0.038 0.000 1.150 420 S CA -0.662 57.493 58.200 -0.075 0.000 1.057 420 S CB -0.053 63.090 63.200 -0.095 0.000 1.021 420 S HN 0.956 nan 8.310 nan 0.000 0.485 421 N N 3.442 122.123 118.700 -0.032 0.000 2.721 421 N HA -0.214 4.523 4.740 -0.004 0.000 0.249 421 N C 0.754 176.253 175.510 -0.018 0.000 1.072 421 N CA 0.748 53.787 53.050 -0.018 0.000 0.710 421 N CB -1.269 37.215 38.487 -0.005 0.000 0.993 421 N HN 1.288 nan 8.380 nan 0.000 0.547 422 G N -1.702 107.081 108.800 -0.027 0.000 2.179 422 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.260 422 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.260 422 G C -0.019 174.866 174.900 -0.026 0.000 0.977 422 G CA 0.439 45.522 45.100 -0.027 0.000 0.641 422 G HN 0.400 nan 8.290 nan 0.000 0.533 423 I N 0.337 120.893 120.570 -0.023 0.000 2.441 423 I HA 0.843 5.011 4.170 -0.004 0.000 0.295 423 I C 0.170 176.272 176.117 -0.025 0.000 0.994 423 I CA -1.528 59.764 61.300 -0.014 0.000 1.144 423 I CB 1.169 39.175 38.000 0.009 0.000 1.314 423 I HN 0.057 nan 8.210 nan 0.000 0.445 424 V N 5.708 125.605 119.914 -0.029 0.000 3.178 424 V HA 0.465 4.583 4.120 -0.004 0.000 0.302 424 V C -0.805 175.264 176.094 -0.043 0.000 1.262 424 V CA -0.483 61.788 62.300 -0.048 0.000 1.030 424 V CB 3.051 34.828 31.823 -0.076 0.000 1.074 424 V HN 0.845 nan 8.190 nan 0.000 0.438 425 E N 2.094 122.257 120.200 -0.061 0.000 2.222 425 E HA 0.383 4.731 4.350 -0.004 0.000 0.272 425 E C -1.249 175.277 176.600 -0.124 0.000 0.982 425 E CA -0.829 55.519 56.400 -0.087 0.000 0.842 425 E CB 1.165 30.805 29.700 -0.100 0.000 1.144 425 E HN 0.671 nan 8.360 nan 0.000 0.397 426 D N 0.930 121.254 120.400 -0.127 0.000 2.400 426 D HA -0.062 4.576 4.640 -0.004 0.000 0.238 426 D C -0.405 175.788 176.300 -0.179 0.000 1.157 426 D CA 0.380 54.306 54.000 -0.123 0.000 0.889 426 D CB 0.334 41.069 40.800 -0.108 0.000 1.199 426 D HN 0.355 nan 8.370 nan 0.000 0.436 427 Y N 1.488 121.662 120.300 -0.211 0.000 2.620 427 Y HA 0.006 4.554 4.550 -0.003 0.000 0.330 427 Y C -0.101 175.655 175.900 -0.240 0.000 1.186 427 Y CA 0.545 58.508 58.100 -0.229 0.000 1.467 427 Y CB 0.358 38.684 38.460 -0.223 0.000 1.262 427 Y HN -0.026 nan 8.280 nan 0.000 0.550 428 K N 8.101 127.787 120.400 -1.189 0.000 2.464 428 K HA 0.396 4.714 4.320 -0.004 0.000 0.253 428 K C -2.924 173.206 176.600 -0.784 0.000 0.933 428 K CA -2.064 53.711 56.287 -0.854 0.000 0.801 428 K CB 1.935 33.838 32.500 -0.996 0.000 1.271 428 K HN 0.414 nan 8.250 nan 0.000 0.430 429 P HA 0.251 nan 4.420 nan 0.000 0.274 429 P C -2.613 174.835 177.300 0.247 0.000 1.237 429 P CA -1.647 61.586 63.100 0.221 0.000 0.793 429 P CB -0.419 31.514 31.700 0.388 0.000 0.977 430 P HA 0.023 nan 4.420 nan 0.000 0.264 430 P C -0.277 176.835 177.300 -0.313 0.000 1.193 430 P CA 0.548 63.355 63.100 -0.489 0.000 0.763 430 P CB -0.402 30.886 31.700 -0.686 0.000 0.810 431 F N 0.113 119.864 119.950 -0.331 0.000 2.884 431 F HA -0.259 4.266 4.527 -0.004 0.000 0.294 431 F C 1.342 177.022 175.800 -0.201 0.000 0.723 431 F CA 0.784 58.602 58.000 -0.303 0.000 1.294 431 F CB -3.172 35.668 39.000 -0.266 0.000 1.551 431 F HN 0.449 nan 8.300 nan 0.000 0.363 432 Y N 0.764 121.071 120.300 0.011 0.000 2.384 432 Y HA -0.124 4.424 4.550 -0.004 0.000 0.289 432 Y C 1.835 177.762 175.900 0.044 0.000 1.152 432 Y CA 1.534 59.666 58.100 0.054 0.000 1.258 432 Y CB -0.599 37.901 38.460 0.066 0.000 0.979 432 Y HN 0.323 nan 8.280 nan 0.000 0.549 433 D N 0.656 120.529 120.400 -0.878 0.000 2.339 433 D HA -0.026 4.612 4.640 -0.004 0.000 0.217 433 D C 1.213 177.350 176.300 -0.273 0.000 1.050 433 D CA 0.950 54.570 54.000 -0.634 0.000 0.856 433 D CB -0.220 40.040 40.800 -0.900 0.000 0.922 433 D HN 0.501 nan 8.370 nan 0.000 0.518 434 V N -2.588 117.214 119.914 -0.186 0.000 3.392 434 V HA 0.333 4.451 4.120 -0.004 0.000 0.294 434 V C 0.162 176.209 176.094 -0.079 0.000 1.561 434 V CA 0.048 62.281 62.300 -0.113 0.000 1.056 434 V CB 0.165 31.921 31.823 -0.112 0.000 0.882 434 V HN 0.081 nan 8.190 nan 0.000 0.440 435 V N -2.317 117.570 119.914 -0.046 0.000 2.962 435 V HA 0.876 4.994 4.120 -0.004 0.000 0.313 435 V C -2.564 173.539 176.094 0.015 0.000 1.099 435 V CA -1.718 60.566 62.300 -0.027 0.000 0.971 435 V CB 1.776 33.576 31.823 -0.040 0.000 1.028 435 V HN 0.150 nan 8.190 nan 0.000 0.430 436 P HA 0.358 nan 4.420 nan 0.000 0.289 436 P C -0.710 176.628 177.300 0.064 0.000 1.299 436 P CA -0.436 62.689 63.100 0.042 0.000 0.766 436 P CB 0.373 32.091 31.700 0.030 0.000 1.226 437 N N 0.162 118.907 118.700 0.074 0.000 2.453 437 N HA 0.023 4.760 4.740 -0.004 0.000 0.253 437 N C -0.296 175.253 175.510 0.066 0.000 1.252 437 N CA 0.484 53.584 53.050 0.083 0.000 0.917 437 N CB -0.699 37.839 38.487 0.085 0.000 1.117 437 N HN 0.381 nan 8.380 nan 0.000 0.442 438 D N -0.659 119.783 120.400 0.070 0.000 2.904 438 D HA -0.122 4.516 4.640 -0.004 0.000 0.231 438 D C -2.174 174.157 176.300 0.051 0.000 1.185 438 D CA 0.178 54.214 54.000 0.059 0.000 0.783 438 D CB -0.947 39.882 40.800 0.049 0.000 0.961 438 D HN 0.407 nan 8.370 nan 0.000 0.409 439 P HA 0.151 nan 4.420 nan 0.000 0.278 439 P C 0.160 177.481 177.300 0.034 0.000 1.238 439 P CA -0.356 62.761 63.100 0.027 0.000 0.794 439 P CB 1.047 32.751 31.700 0.006 0.000 0.955 440 S N 1.691 117.411 115.700 0.032 0.000 2.632 440 S HA 0.154 4.622 4.470 -0.004 0.000 0.267 440 S C 1.105 175.751 174.600 0.077 0.000 1.276 440 S CA -0.566 57.676 58.200 0.069 0.000 0.998 440 S CB 0.050 63.291 63.200 0.069 0.000 0.953 440 S HN 0.425 nan 8.310 nan 0.000 0.547 441 F N 1.509 121.450 119.950 -0.016 0.000 2.115 441 F HA -0.198 4.327 4.527 -0.004 0.000 0.300 441 F C 2.307 178.078 175.800 -0.048 0.000 1.092 441 F CA 2.238 60.221 58.000 -0.028 0.000 1.245 441 F CB -0.165 38.823 39.000 -0.020 0.000 0.995 441 F HN 0.624 nan 8.300 nan 0.000 0.481 442 E N 0.188 120.483 120.200 0.157 0.000 2.046 442 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 442 E C 2.007 178.572 176.600 -0.058 0.000 0.982 442 E CA 1.240 57.676 56.400 0.061 0.000 0.800 442 E CB -0.785 28.967 29.700 0.087 0.000 0.756 442 E HN 0.465 nan 8.360 nan 0.000 0.449 443 D N 0.582 120.952 120.400 -0.050 0.000 2.126 443 D HA -0.192 4.446 4.640 -0.004 0.000 0.190 443 D C 1.886 178.086 176.300 -0.167 0.000 1.001 443 D CA 1.225 55.174 54.000 -0.086 0.000 0.841 443 D CB -0.096 40.670 40.800 -0.057 0.000 0.949 443 D HN 0.115 nan 8.370 nan 0.000 0.446 444 M N 0.139 119.607 119.600 -0.221 0.000 2.086 444 M HA -0.094 4.384 4.480 -0.004 0.000 0.261 444 M C 2.216 178.285 176.300 -0.386 0.000 1.067 444 M CA 0.996 56.091 55.300 -0.340 0.000 1.116 444 M CB -1.149 31.236 32.600 -0.359 0.000 1.348 444 M HN 0.025 nan 8.290 nan 0.000 0.407 445 R N 0.608 120.865 120.500 -0.405 0.000 2.113 445 R HA -0.236 4.102 4.340 -0.004 0.000 0.244 445 R C 2.299 178.457 176.300 -0.237 0.000 1.142 445 R CA 2.199 58.092 56.100 -0.346 0.000 0.953 445 R CB -0.255 29.885 30.300 -0.267 0.000 0.860 445 R HN 0.329 nan 8.270 nan 0.000 0.438 446 K N 0.061 120.347 120.400 -0.190 0.000 2.032 446 K HA -0.149 4.169 4.320 -0.004 0.000 0.209 446 K C 2.050 178.544 176.600 -0.177 0.000 1.048 446 K CA 2.045 58.242 56.287 -0.149 0.000 0.927 446 K CB -0.096 32.335 32.500 -0.115 0.000 0.712 446 K HN 0.278 nan 8.250 nan 0.000 0.441 447 V N -2.032 117.737 119.914 -0.241 0.000 2.407 447 V HA -0.089 4.029 4.120 -0.004 0.000 0.245 447 V C 2.014 177.936 176.094 -0.287 0.000 1.041 447 V CA 1.272 63.412 62.300 -0.266 0.000 1.040 447 V CB -0.220 31.395 31.823 -0.346 0.000 0.671 447 V HN 0.075 nan 8.190 nan 0.000 0.455 448 V N -0.484 119.210 119.914 -0.367 0.000 2.488 448 V HA -0.117 4.001 4.120 -0.004 0.000 0.246 448 V C 2.544 178.521 176.094 -0.195 0.000 1.046 448 V CA 2.032 64.151 62.300 -0.302 0.000 1.053 448 V CB -0.280 31.310 31.823 -0.388 0.000 0.679 448 V HN 0.692 nan 8.190 nan 0.000 0.458 449 C N -1.374 117.806 119.300 -0.201 0.000 2.810 449 C HA 0.118 4.576 4.460 -0.004 0.000 0.283 449 C C 2.635 177.564 174.990 -0.102 0.000 1.408 449 C CA 0.262 59.192 59.018 -0.146 0.000 1.727 449 C CB -0.203 27.443 27.740 -0.157 0.000 2.089 449 C HN 0.335 nan 8.230 nan 0.000 0.608 450 V N 2.001 121.853 119.914 -0.103 0.000 2.255 450 V HA -0.210 3.907 4.120 -0.004 0.000 0.247 450 V C 1.796 177.849 176.094 -0.068 0.000 1.051 450 V CA 2.401 64.656 62.300 -0.076 0.000 1.018 450 V CB -0.675 31.104 31.823 -0.073 0.000 0.641 450 V HN 0.523 nan 8.190 nan 0.000 0.445 451 D N -1.402 118.947 120.400 -0.084 0.000 2.333 451 D HA 0.021 4.659 4.640 -0.004 0.000 0.208 451 D C 1.419 177.684 176.300 -0.059 0.000 0.984 451 D CA 0.315 54.272 54.000 -0.071 0.000 0.873 451 D CB -0.067 40.682 40.800 -0.085 0.000 0.935 451 D HN 0.510 nan 8.370 nan 0.000 0.521 452 Q N 0.157 119.918 119.800 -0.065 0.000 2.475 452 Q HA -0.182 4.156 4.340 -0.004 0.000 0.280 452 Q C -0.727 175.262 176.000 -0.018 0.000 1.234 452 Q CA 0.303 56.087 55.803 -0.031 0.000 0.873 452 Q CB -0.620 28.115 28.738 -0.005 0.000 1.256 452 Q HN 0.217 nan 8.270 nan 0.000 0.475 453 Q N 0.606 120.378 119.800 -0.047 0.000 2.327 453 Q HA 0.283 4.621 4.340 -0.004 0.000 0.254 453 Q C 0.089 176.128 176.000 0.065 0.000 0.952 453 Q CA 0.325 56.119 55.803 -0.015 0.000 0.884 453 Q CB 0.972 29.689 28.738 -0.036 0.000 1.224 453 Q HN 0.181 nan 8.270 nan 0.000 0.422 454 R N 1.745 122.219 120.500 -0.044 0.000 2.854 454 R HA 0.566 4.904 4.340 -0.004 0.000 0.271 454 R C -2.351 173.586 176.300 -0.606 0.000 0.994 454 R CA -2.300 53.600 56.100 -0.333 0.000 0.945 454 R CB 0.096 30.198 30.300 -0.331 0.000 1.194 454 R HN 0.379 nan 8.270 nan 0.000 0.476 455 P HA 0.038 nan 4.420 nan 0.000 0.265 455 P C -0.331 176.629 177.300 -0.568 0.000 1.193 455 P CA -0.140 62.196 63.100 -1.273 0.000 0.765 455 P CB 0.367 30.763 31.700 -2.174 0.000 0.823 456 N N 2.710 121.237 118.700 -0.287 0.000 2.468 456 N HA 0.068 4.806 4.740 -0.004 0.000 0.265 456 N C -0.729 174.780 175.510 -0.003 0.000 1.199 456 N CA 0.277 53.282 53.050 -0.075 0.000 0.928 456 N CB -0.168 38.298 38.487 -0.034 0.000 1.059 456 N HN 0.256 nan 8.380 nan 0.000 0.467 457 I N 5.281 125.793 120.570 -0.097 0.000 2.306 457 I HA 0.272 4.440 4.170 -0.004 0.000 0.288 457 I C -1.906 173.926 176.117 -0.474 0.000 1.036 457 I CA -2.120 58.964 61.300 -0.360 0.000 1.221 457 I CB 1.239 39.196 38.000 -0.071 0.000 1.385 457 I HN 0.451 nan 8.210 nan 0.000 0.472 458 P HA 0.007 nan 4.420 nan 0.000 0.261 458 P C 0.429 177.516 177.300 -0.355 0.000 1.183 458 P CA 0.196 62.941 63.100 -0.592 0.000 0.761 458 P CB 0.531 31.750 31.700 -0.801 0.000 0.785 459 N N 3.412 122.074 118.700 -0.063 0.000 2.272 459 N HA -0.197 4.541 4.740 -0.004 0.000 0.185 459 N C 1.668 177.289 175.510 0.186 0.000 1.014 459 N CA 1.118 54.268 53.050 0.167 0.000 0.870 459 N CB -0.258 38.304 38.487 0.126 0.000 0.975 459 N HN 0.299 nan 8.380 nan 0.000 0.433 460 R N -0.922 119.620 120.500 0.070 0.000 2.127 460 R HA -0.156 4.182 4.340 -0.004 0.000 0.238 460 R C 1.304 177.730 176.300 0.210 0.000 1.134 460 R CA 1.386 57.559 56.100 0.122 0.000 0.975 460 R CB -0.375 29.980 30.300 0.093 0.000 0.865 460 R HN 0.303 nan 8.270 nan 0.000 0.447 461 W N 0.076 121.292 121.300 -0.139 0.000 2.364 461 W HA -0.134 4.524 4.660 -0.004 0.000 0.281 461 W C 1.592 177.949 176.519 -0.270 0.000 1.219 461 W CA 0.729 57.910 57.345 -0.272 0.000 1.220 461 W CB -0.791 28.392 29.460 -0.462 0.000 1.127 461 W HN 0.100 nan 8.180 nan 0.000 0.556 462 F N 0.555 120.637 119.950 0.220 0.000 2.748 462 F HA -0.078 4.447 4.527 -0.003 0.000 0.299 462 F C 2.382 178.229 175.800 0.079 0.000 1.154 462 F CA 1.230 59.305 58.000 0.125 0.000 1.446 462 F CB -1.003 38.051 39.000 0.091 0.000 1.112 462 F HN -0.154 nan 8.300 nan 0.000 0.584 463 S N -1.926 113.895 115.700 0.201 0.000 2.631 463 S HA 0.002 4.470 4.470 -0.004 0.000 0.217 463 S C 0.273 174.916 174.600 0.071 0.000 0.958 463 S CA -0.273 58.001 58.200 0.122 0.000 0.920 463 S CB -0.294 62.964 63.200 0.097 0.000 0.776 463 S HN 0.237 nan 8.310 nan 0.000 0.517 464 D N 1.108 121.541 120.400 0.053 0.000 2.593 464 D HA 0.376 5.014 4.640 -0.004 0.000 0.251 464 D C -2.391 173.903 176.300 -0.010 0.000 1.140 464 D CA -2.142 51.855 54.000 -0.005 0.000 0.855 464 D CB 2.485 43.247 40.800 -0.063 0.000 1.267 464 D HN -0.123 nan 8.370 nan 0.000 0.532 465 P HA -0.072 nan 4.420 nan 0.000 0.216 465 P C 1.259 178.541 177.300 -0.029 0.000 1.153 465 P CA 1.231 64.331 63.100 0.001 0.000 0.848 465 P CB 0.361 32.060 31.700 -0.001 0.000 0.787 466 T N -0.111 114.403 114.554 -0.068 0.000 2.737 466 T HA -0.070 4.278 4.350 -0.004 0.000 0.265 466 T C 1.791 176.396 174.700 -0.158 0.000 1.038 466 T CA 1.065 63.104 62.100 -0.101 0.000 1.144 466 T CB -0.952 67.844 68.868 -0.120 0.000 0.866 466 T HN 0.044 nan 8.240 nan 0.000 0.434 467 L N 0.743 121.831 121.223 -0.225 0.000 2.131 467 L HA -0.113 4.225 4.340 -0.004 0.000 0.210 467 L C 2.898 179.632 176.870 -0.227 0.000 1.092 467 L CA 1.081 55.702 54.840 -0.365 0.000 0.759 467 L CB -1.020 40.709 42.059 -0.551 0.000 0.903 467 L HN 0.304 nan 8.230 nan 0.000 0.435 468 T N -0.950 113.545 114.554 -0.099 0.000 2.674 468 T HA -0.178 4.169 4.350 -0.004 0.000 0.265 468 T C 2.149 176.888 174.700 0.065 0.000 1.039 468 T CA 1.761 63.886 62.100 0.041 0.000 1.150 468 T CB -0.141 68.838 68.868 0.185 0.000 0.864 468 T HN 0.272 nan 8.240 nan 0.000 0.427 469 S N 1.321 117.031 115.700 0.016 0.000 2.370 469 S HA -0.015 4.453 4.470 -0.004 0.000 0.226 469 S C 2.031 176.616 174.600 -0.025 0.000 1.033 469 S CA 0.966 59.171 58.200 0.008 0.000 1.011 469 S CB -0.480 62.714 63.200 -0.011 0.000 0.852 469 S HN 0.364 nan 8.310 nan 0.000 0.457 470 L N 0.859 122.032 121.223 -0.083 0.000 2.109 470 L HA -0.049 4.289 4.340 -0.004 0.000 0.207 470 L C 2.819 179.631 176.870 -0.097 0.000 1.086 470 L CA 1.046 55.815 54.840 -0.119 0.000 0.760 470 L CB -0.788 41.143 42.059 -0.212 0.000 0.910 470 L HN 0.316 nan 8.230 nan 0.000 0.437 471 A N 0.473 123.265 122.820 -0.046 0.000 1.908 471 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 471 A C 2.334 179.933 177.584 0.025 0.000 1.181 471 A CA 1.767 53.827 52.037 0.038 0.000 0.627 471 A CB -0.341 18.646 19.000 -0.022 0.000 0.818 471 A HN 0.316 nan 8.150 nan 0.000 0.445 472 K N -0.521 119.918 120.400 0.065 0.000 2.097 472 K HA 0.022 4.340 4.320 -0.004 0.000 0.205 472 K C 1.868 178.429 176.600 -0.064 0.000 1.050 472 K CA 1.179 57.495 56.287 0.048 0.000 0.938 472 K CB -0.324 32.226 32.500 0.083 0.000 0.718 472 K HN 0.458 nan 8.250 nan 0.000 0.442 473 L N 0.481 121.653 121.223 -0.084 0.000 2.017 473 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 473 L C 2.503 179.199 176.870 -0.289 0.000 1.073 473 L CA 1.309 56.080 54.840 -0.115 0.000 0.745 473 L CB -0.339 41.692 42.059 -0.047 0.000 0.894 473 L HN 0.245 nan 8.230 nan 0.000 0.432 474 M N -0.204 119.129 119.600 -0.446 0.000 2.080 474 M HA -0.263 4.215 4.480 -0.004 0.000 0.260 474 M C 2.668 178.198 176.300 -1.282 0.000 1.068 474 M CA 2.453 57.143 55.300 -1.017 0.000 1.109 474 M CB -0.561 31.364 32.600 -1.124 0.000 1.342 474 M HN 0.208 nan 8.290 nan 0.000 0.405 475 K N 0.851 120.829 120.400 -0.705 0.000 2.089 475 K HA -0.198 4.120 4.320 -0.004 0.000 0.210 475 K C 1.237 177.480 176.600 -0.594 0.000 1.048 475 K CA 2.127 58.155 56.287 -0.432 0.000 0.926 475 K CB -1.184 31.219 32.500 -0.162 0.000 0.714 475 K HN 0.668 nan 8.250 nan 0.000 0.448 476 E N -0.912 118.976 120.200 -0.519 0.000 2.489 476 E HA 0.094 4.442 4.350 -0.004 0.000 0.193 476 E C 1.762 178.186 176.600 -0.292 0.000 1.057 476 E CA 0.634 56.719 56.400 -0.525 0.000 0.866 476 E CB -0.161 29.471 29.700 -0.113 0.000 0.916 476 E HN 0.588 nan 8.360 nan 0.000 0.500 477 C N 0.022 119.118 119.300 -0.340 0.000 2.673 477 C HA 0.065 4.523 4.460 -0.004 0.000 0.264 477 C C 1.171 176.222 174.990 0.102 0.000 1.304 477 C CA -0.457 58.488 59.018 -0.122 0.000 1.727 477 C CB -0.728 26.886 27.740 -0.210 0.000 1.932 477 C HN 0.562 nan 8.230 nan 0.000 0.563 478 W N -0.813 120.404 121.300 -0.139 0.000 3.005 478 W HA 0.380 5.037 4.660 -0.004 0.000 0.374 478 W C 0.103 176.767 176.519 0.240 0.000 1.076 478 W CA -1.388 55.937 57.345 -0.034 0.000 1.794 478 W CB -1.281 27.995 29.460 -0.306 0.000 1.113 478 W HN 0.234 nan 8.180 nan 0.000 0.584 479 Y N 1.772 122.316 120.300 0.407 0.000 2.712 479 Y HA -0.152 4.396 4.550 -0.004 0.000 0.333 479 Y C 2.177 178.253 175.900 0.293 0.000 1.225 479 Y CA 0.650 58.923 58.100 0.288 0.000 1.499 479 Y CB 0.293 38.865 38.460 0.186 0.000 1.288 479 Y HN 0.116 nan 8.280 nan 0.000 0.575 480 Q N 1.835 121.862 119.800 0.378 0.000 2.170 480 Q HA -0.226 4.112 4.340 -0.004 0.000 0.203 480 Q C 0.250 176.328 176.000 0.131 0.000 0.976 480 Q CA 1.066 56.989 55.803 0.199 0.000 0.858 480 Q CB 0.042 28.858 28.738 0.130 0.000 0.907 480 Q HN 0.628 nan 8.270 nan 0.000 0.433 481 N N 0.835 119.627 118.700 0.152 0.000 2.406 481 N HA 0.099 4.837 4.740 -0.004 0.000 0.251 481 N C -2.174 173.407 175.510 0.119 0.000 1.069 481 N CA -1.989 51.112 53.050 0.084 0.000 0.947 481 N CB 1.459 39.962 38.487 0.028 0.000 1.111 481 N HN 0.013 nan 8.380 nan 0.000 0.497 482 P HA -0.060 nan 4.420 nan 0.000 0.218 482 P C 0.707 178.063 177.300 0.094 0.000 1.148 482 P CA 1.092 64.250 63.100 0.095 0.000 0.822 482 P CB 0.298 32.010 31.700 0.019 0.000 0.784 483 S N -0.565 115.165 115.700 0.051 0.000 2.481 483 S HA 0.011 4.479 4.470 -0.004 0.000 0.231 483 S C 1.922 176.551 174.600 0.048 0.000 0.996 483 S CA 0.973 59.195 58.200 0.037 0.000 0.942 483 S CB -0.691 62.513 63.200 0.008 0.000 0.768 483 S HN 0.169 nan 8.310 nan 0.000 0.520 484 A N 1.403 124.255 122.820 0.053 0.000 2.123 484 A HA 0.150 4.468 4.320 -0.004 0.000 0.214 484 A C 1.088 178.807 177.584 0.226 0.000 1.152 484 A CA 0.041 52.075 52.037 -0.005 0.000 0.728 484 A CB -0.048 18.770 19.000 -0.303 0.000 0.814 484 A HN 0.340 nan 8.150 nan 0.000 0.464 485 R N -0.096 120.597 120.500 0.322 0.000 2.643 485 R HA 0.361 4.699 4.340 -0.004 0.000 0.270 485 R C -0.361 176.071 176.300 0.221 0.000 1.061 485 R CA -0.348 55.964 56.100 0.354 0.000 1.107 485 R CB 0.328 30.805 30.300 0.295 0.000 0.999 485 R HN 0.347 nan 8.270 nan 0.000 0.460 486 L N 1.410 122.743 121.223 0.184 0.000 2.492 486 L HA 0.016 4.354 4.340 -0.004 0.000 0.280 486 L C 1.183 178.113 176.870 0.100 0.000 1.240 486 L CA 0.210 55.120 54.840 0.118 0.000 0.831 486 L CB 0.090 42.198 42.059 0.080 0.000 1.100 486 L HN 0.759 nan 8.230 nan 0.000 0.505 487 T N -1.352 113.247 114.554 0.076 0.000 2.874 487 T HA 0.428 4.776 4.350 -0.004 0.000 0.281 487 T C 1.028 175.739 174.700 0.018 0.000 0.994 487 T CA -0.279 61.867 62.100 0.076 0.000 1.015 487 T CB 1.640 70.554 68.868 0.077 0.000 1.028 487 T HN 0.633 nan 8.240 nan 0.000 0.523 488 A N 0.885 123.712 122.820 0.012 0.000 1.908 488 A HA -0.014 4.303 4.320 -0.004 0.000 0.218 488 A C 2.144 179.661 177.584 -0.112 0.000 1.181 488 A CA 1.571 53.515 52.037 -0.156 0.000 0.627 488 A CB -1.081 17.785 19.000 -0.225 0.000 0.818 488 A HN 0.800 nan 8.150 nan 0.000 0.445 489 L N -0.554 120.653 121.223 -0.025 0.000 2.083 489 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 489 L C 2.391 179.259 176.870 -0.004 0.000 1.083 489 L CA 2.343 57.180 54.840 -0.006 0.000 0.752 489 L CB -0.571 41.505 42.059 0.029 0.000 0.899 489 L HN 0.401 nan 8.230 nan 0.000 0.433 490 R N -0.275 120.228 120.500 0.005 0.000 2.090 490 R HA -0.037 4.301 4.340 -0.004 0.000 0.228 490 R C 2.133 178.435 176.300 0.003 0.000 1.110 490 R CA 1.614 57.722 56.100 0.014 0.000 0.973 490 R CB -0.606 29.712 30.300 0.030 0.000 0.869 490 R HN 0.469 nan 8.270 nan 0.000 0.440 491 I N 0.624 121.180 120.570 -0.023 0.000 2.179 491 I HA -0.296 3.871 4.170 -0.004 0.000 0.242 491 I C 2.444 178.549 176.117 -0.019 0.000 1.088 491 I CA 1.617 62.903 61.300 -0.023 0.000 1.357 491 I CB -0.357 37.590 38.000 -0.089 0.000 1.051 491 I HN 0.231 nan 8.210 nan 0.000 0.409 492 K N 1.452 121.823 120.400 -0.049 0.000 2.032 492 K HA -0.251 4.067 4.320 -0.004 0.000 0.209 492 K C 2.132 178.734 176.600 0.003 0.000 1.048 492 K CA 1.760 58.033 56.287 -0.023 0.000 0.927 492 K CB -0.008 32.475 32.500 -0.028 0.000 0.712 492 K HN 0.181 nan 8.250 nan 0.000 0.441 493 K N -0.366 120.037 120.400 0.006 0.000 2.057 493 K HA -0.068 4.250 4.320 -0.004 0.000 0.206 493 K C 2.085 178.694 176.600 0.015 0.000 1.050 493 K CA 1.857 58.152 56.287 0.014 0.000 0.935 493 K CB -0.064 32.446 32.500 0.017 0.000 0.715 493 K HN 0.184 nan 8.250 nan 0.000 0.439 494 T N 1.600 116.164 114.554 0.016 0.000 2.788 494 T HA -0.085 4.262 4.350 -0.004 0.000 0.268 494 T C 1.729 176.438 174.700 0.016 0.000 1.044 494 T CA 1.006 63.117 62.100 0.018 0.000 1.139 494 T CB -0.093 68.788 68.868 0.022 0.000 0.867 494 T HN 0.103 nan 8.240 nan 0.000 0.454 495 L N 0.648 121.883 121.223 0.019 0.000 2.156 495 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 495 L C 2.800 179.677 176.870 0.011 0.000 1.095 495 L CA 0.960 55.810 54.840 0.018 0.000 0.770 495 L CB -0.745 41.335 42.059 0.034 0.000 0.914 495 L HN 0.266 nan 8.230 nan 0.000 0.439 496 T N -0.530 114.032 114.554 0.013 0.000 2.867 496 T HA -0.149 4.199 4.350 -0.004 0.000 0.268 496 T C 2.317 177.021 174.700 0.008 0.000 1.057 496 T CA 1.569 63.675 62.100 0.010 0.000 1.136 496 T CB -0.214 68.662 68.868 0.013 0.000 0.874 496 T HN 0.432 nan 8.240 nan 0.000 0.466 497 K N 1.066 121.471 120.400 0.009 0.000 2.209 497 K HA 0.107 4.424 4.320 -0.004 0.000 0.204 497 K C 1.172 177.774 176.600 0.004 0.000 1.048 497 K CA 0.826 57.117 56.287 0.008 0.000 0.940 497 K CB -0.964 31.542 32.500 0.011 0.000 0.729 497 K HN 0.521 nan 8.250 nan 0.000 0.451 498 I N 0.000 120.571 120.570 0.001 0.000 2.984 498 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 498 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 498 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 498 I HN 0.000 nan 8.210 nan 0.000 0.494