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 3acj_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.455 176.600 -0.242 0.000 0.988 231 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 231 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 232 P HA 0.042 nan 4.420 nan 0.000 0.272 232 P C 1.099 177.967 177.300 -0.719 0.000 1.230 232 P CA -0.429 62.172 63.100 -0.831 0.000 0.788 232 P CB 0.284 30.895 31.700 -1.816 0.000 0.949 233 W N 1.785 122.813 121.300 -0.453 0.000 2.331 233 W HA -0.173 4.482 4.660 -0.008 0.000 0.291 233 W C 1.115 177.602 176.519 -0.053 0.000 1.214 233 W CA 0.831 58.092 57.345 -0.139 0.000 1.228 233 W CB -1.488 27.990 29.460 0.030 0.000 1.135 233 W HN 0.512 nan 8.180 nan 0.000 0.537 234 W N 1.316 122.192 121.300 -0.707 0.000 3.047 234 W HA 0.276 4.931 4.660 -0.007 0.000 0.250 234 W C 1.364 177.748 176.519 -0.224 0.000 1.314 234 W CA 1.078 58.012 57.345 -0.685 0.000 1.540 234 W CB -1.019 27.756 29.460 -1.142 0.000 1.127 234 W HN -0.067 nan 8.180 nan 0.000 0.679 235 E N 0.037 120.006 120.200 -0.385 0.000 2.485 235 E HA -0.057 4.288 4.350 -0.008 0.000 0.213 235 E C 0.011 176.562 176.600 -0.082 0.000 0.923 235 E CA -0.175 56.118 56.400 -0.178 0.000 1.054 235 E CB 0.023 29.570 29.700 -0.254 0.000 1.077 235 E HN -0.040 nan 8.360 nan 0.000 0.509 236 D N 2.353 122.723 120.400 -0.050 0.000 2.434 236 D HA -0.085 4.550 4.640 -0.008 0.000 0.252 236 D C 1.238 177.590 176.300 0.086 0.000 1.185 236 D CA 0.244 54.290 54.000 0.077 0.000 0.886 236 D CB 0.903 41.791 40.800 0.147 0.000 1.148 236 D HN 0.060 nan 8.370 nan 0.000 0.483 237 E N 3.922 124.121 120.200 -0.002 0.000 2.265 237 E HA -0.193 4.152 4.350 -0.008 0.000 0.196 237 E C 1.464 177.925 176.600 -0.231 0.000 0.996 237 E CA 0.796 57.076 56.400 -0.200 0.000 0.832 237 E CB -0.319 29.111 29.700 -0.451 0.000 0.756 237 E HN 0.682 nan 8.360 nan 0.000 0.491 238 W N 1.694 122.994 121.300 -0.000 0.000 2.770 238 W HA 0.123 4.779 4.660 -0.007 0.000 0.256 238 W C 0.586 177.141 176.519 0.059 0.000 1.291 238 W CA -0.143 57.204 57.345 0.004 0.000 1.396 238 W CB 0.023 29.482 29.460 -0.002 0.000 1.114 238 W HN 0.099 nan 8.180 nan 0.000 0.637 239 E N 1.531 121.896 120.200 0.275 0.000 2.344 239 E HA 0.175 4.520 4.350 -0.008 0.000 0.270 239 E C -0.339 176.396 176.600 0.224 0.000 1.021 239 E CA 0.111 56.663 56.400 0.253 0.000 0.887 239 E CB 0.862 30.745 29.700 0.304 0.000 0.997 239 E HN -0.112 nan 8.360 nan 0.000 0.429 240 V N 2.184 122.235 119.914 0.228 0.000 2.823 240 V HA 0.704 4.820 4.120 -0.008 0.000 0.312 240 V C -2.505 173.701 176.094 0.186 0.000 1.072 240 V CA -2.706 59.742 62.300 0.246 0.000 0.937 240 V CB 1.532 33.578 31.823 0.373 0.000 1.013 240 V HN 0.602 nan 8.190 nan 0.000 0.430 241 P HA 0.211 nan 4.420 nan 0.000 0.266 241 P C 0.592 177.945 177.300 0.088 0.000 1.195 241 P CA 0.033 63.186 63.100 0.089 0.000 0.768 241 P CB 0.491 32.237 31.700 0.078 0.000 0.838 242 R N 2.222 122.743 120.500 0.036 0.000 2.159 242 R HA -0.199 4.136 4.340 -0.008 0.000 0.237 242 R C 1.063 177.396 176.300 0.055 0.000 1.131 242 R CA 1.554 57.684 56.100 0.050 0.000 0.982 242 R CB -0.031 30.245 30.300 -0.039 0.000 0.868 242 R HN 0.446 nan 8.270 nan 0.000 0.453 243 E N -0.711 119.501 120.200 0.019 0.000 2.265 243 E HA -0.120 4.225 4.350 -0.008 0.000 0.196 243 E C 1.680 178.261 176.600 -0.031 0.000 0.996 243 E CA 1.679 58.075 56.400 -0.006 0.000 0.832 243 E CB -0.105 29.587 29.700 -0.014 0.000 0.756 243 E HN 0.493 nan 8.360 nan 0.000 0.491 244 T N -1.763 112.775 114.554 -0.027 0.000 3.113 244 T HA 0.040 4.385 4.350 -0.008 0.000 0.263 244 T C 0.610 175.234 174.700 -0.127 0.000 1.143 244 T CA 0.286 62.289 62.100 -0.162 0.000 1.090 244 T CB -0.113 68.618 68.868 -0.229 0.000 0.922 244 T HN -0.047 nan 8.240 nan 0.000 0.521 245 L N 0.864 122.088 121.223 0.002 0.000 2.346 245 L HA 0.586 4.921 4.340 -0.008 0.000 0.276 245 L C -0.167 176.696 176.870 -0.011 0.000 1.006 245 L CA -0.953 53.906 54.840 0.030 0.000 0.817 245 L CB 2.112 44.231 42.059 0.100 0.000 1.272 245 L HN -0.041 nan 8.230 nan 0.000 0.421 246 K N 3.534 123.924 120.400 -0.016 0.000 2.535 246 K HA 0.431 4.747 4.320 -0.008 0.000 0.253 246 K C -1.546 175.029 176.600 -0.043 0.000 0.953 246 K CA -0.829 55.441 56.287 -0.028 0.000 0.863 246 K CB 1.432 33.934 32.500 0.004 0.000 1.111 246 K HN 0.348 nan 8.250 nan 0.000 0.431 247 L N 4.838 125.971 121.223 -0.150 0.000 2.313 247 L HA 0.134 4.470 4.340 -0.008 0.000 0.282 247 L C 0.927 177.811 176.870 0.024 0.000 1.092 247 L CA 0.245 54.971 54.840 -0.191 0.000 0.831 247 L CB 1.269 42.901 42.059 -0.712 0.000 1.159 247 L HN 0.501 nan 8.230 nan 0.000 0.442 248 V N 1.355 121.396 119.914 0.210 0.000 2.690 248 V HA 0.195 4.310 4.120 -0.008 0.000 0.240 248 V C 0.557 176.856 176.094 0.341 0.000 1.078 248 V CA 0.295 62.737 62.300 0.236 0.000 1.102 248 V CB 0.188 32.121 31.823 0.184 0.000 0.800 248 V HN 0.792 nan 8.190 nan 0.000 0.479 249 E N 0.704 121.101 120.200 0.329 0.000 2.260 249 E HA 0.339 4.684 4.350 -0.008 0.000 0.266 249 E C -0.657 175.812 176.600 -0.219 0.000 0.887 249 E CA -0.664 55.781 56.400 0.075 0.000 0.777 249 E CB 1.802 31.514 29.700 0.019 0.000 1.205 249 E HN 0.220 nan 8.360 nan 0.000 0.414 250 R N 5.150 125.145 120.500 -0.842 0.000 2.316 250 R HA 0.164 4.499 4.340 -0.008 0.000 0.314 250 R C 0.671 176.639 176.300 -0.553 0.000 1.069 250 R CA 0.104 55.422 56.100 -1.304 0.000 0.959 250 R CB 0.440 29.770 30.300 -1.616 0.000 0.987 250 R HN 0.643 nan 8.270 nan 0.000 0.446 251 L N 3.000 123.993 121.223 -0.383 0.000 2.408 251 L HA 0.340 4.675 4.340 -0.008 0.000 0.215 251 L C 1.076 177.856 176.870 -0.149 0.000 1.081 251 L CA 0.310 55.048 54.840 -0.169 0.000 0.840 251 L CB 0.386 42.417 42.059 -0.046 0.000 1.002 251 L HN 0.779 nan 8.230 nan 0.000 0.468 252 G N -0.396 108.293 108.800 -0.186 0.000 2.673 252 G HA2 0.679 4.634 3.960 -0.008 0.000 0.292 252 G HA3 0.679 4.634 3.960 -0.008 0.000 0.292 252 G C -2.049 172.787 174.900 -0.106 0.000 1.450 252 G CA 0.043 45.074 45.100 -0.114 0.000 0.837 252 G HN 0.021 nan 8.290 nan 0.000 0.505 253 A N -0.487 122.295 122.820 -0.063 0.000 2.455 253 A HA 1.005 5.321 4.320 -0.008 0.000 0.300 253 A C 0.102 177.677 177.584 -0.016 0.000 1.040 253 A CA 0.152 52.174 52.037 -0.026 0.000 0.697 253 A CB 1.831 20.808 19.000 -0.039 0.000 1.265 253 A HN 2.119 nan 8.150 nan 0.000 0.407 254 G N -0.669 108.129 108.800 -0.003 0.000 2.870 254 G HA2 0.444 4.400 3.960 -0.008 0.000 0.299 254 G HA3 0.444 4.400 3.960 -0.008 0.000 0.299 254 G C 0.344 175.168 174.900 -0.126 0.000 1.324 254 G CA 0.185 45.259 45.100 -0.044 0.000 0.808 254 G HN 0.720 nan 8.290 nan 0.000 0.535 255 Q N -1.397 118.218 119.800 -0.308 0.000 2.181 255 Q HA -0.039 4.297 4.340 -0.008 0.000 0.205 255 Q C 1.067 176.697 176.000 -0.616 0.000 0.980 255 Q CA 1.733 57.173 55.803 -0.605 0.000 0.862 255 Q CB -0.140 27.947 28.738 -1.085 0.000 0.905 255 Q HN 0.444 nan 8.270 nan 0.000 0.429 256 F N -1.351 118.628 119.950 0.048 0.000 2.661 256 F HA 0.441 4.963 4.527 -0.008 0.000 0.306 256 F C 0.835 176.671 175.800 0.060 0.000 1.094 256 F CA 0.341 58.376 58.000 0.057 0.000 1.254 256 F CB 1.252 40.310 39.000 0.098 0.000 1.040 256 F HN 0.109 nan 8.300 nan 0.000 0.562 257 G N 0.052 108.953 108.800 0.168 0.000 2.320 257 G HA2 0.143 4.098 3.960 -0.008 0.000 0.274 257 G HA3 0.143 4.098 3.960 -0.008 0.000 0.274 257 G C -1.434 173.565 174.900 0.165 0.000 1.324 257 G CA -1.055 44.138 45.100 0.155 0.000 0.957 257 G HN 0.021 nan 8.290 nan 0.000 0.481 258 E N -1.492 118.838 120.200 0.217 0.000 2.336 258 E HA 0.656 5.001 4.350 -0.008 0.000 0.267 258 E C -1.185 175.567 176.600 0.253 0.000 0.906 258 E CA -0.995 55.533 56.400 0.215 0.000 0.781 258 E CB 3.027 32.943 29.700 0.359 0.000 1.261 258 E HN 0.406 nan 8.360 nan 0.000 0.436 259 V N 1.533 121.526 119.914 0.131 0.000 2.531 259 V HA 0.384 4.499 4.120 -0.008 0.000 0.301 259 V C -1.340 174.774 176.094 0.033 0.000 1.034 259 V CA -0.803 61.585 62.300 0.146 0.000 0.865 259 V CB 0.821 32.695 31.823 0.085 0.000 0.995 259 V HN 0.600 nan 8.190 nan 0.000 0.424 260 W N 3.834 125.118 121.300 -0.026 0.000 2.781 260 W HA 0.678 5.334 4.660 -0.008 0.000 0.345 260 W C 0.034 176.518 176.519 -0.059 0.000 1.085 260 W CA -0.813 56.503 57.345 -0.048 0.000 1.198 260 W CB 1.761 31.162 29.460 -0.100 0.000 1.423 260 W HN 0.317 nan 8.180 nan 0.000 0.532 261 M N 2.785 122.464 119.600 0.133 0.000 2.216 261 M HA 0.613 5.089 4.480 -0.008 0.000 0.356 261 M C -0.122 176.095 176.300 -0.139 0.000 1.205 261 M CA 0.521 55.755 55.300 -0.111 0.000 1.122 261 M CB 0.254 32.718 32.600 -0.227 0.000 1.571 261 M HN 0.671 nan 8.290 nan 0.000 0.464 262 G N 3.731 112.321 108.800 -0.348 0.000 2.749 262 G HA2 0.627 4.583 3.960 -0.008 0.000 0.300 262 G HA3 0.627 4.583 3.960 -0.008 0.000 0.300 262 G C -2.399 172.154 174.900 -0.579 0.000 1.352 262 G CA -0.429 44.485 45.100 -0.309 0.000 0.789 262 G HN 0.616 nan 8.290 nan 0.000 0.509 263 Y N -0.813 119.426 120.300 -0.103 0.000 2.425 263 Y HA 0.524 5.069 4.550 -0.007 0.000 0.344 263 Y C -0.912 174.962 175.900 -0.043 0.000 0.969 263 Y CA -0.719 57.331 58.100 -0.083 0.000 1.052 263 Y CB 2.412 40.817 38.460 -0.092 0.000 1.215 263 Y HN 0.622 nan 8.280 nan 0.000 0.451 264 Y N 3.589 123.893 120.300 0.007 0.000 2.326 264 Y HA 0.274 4.819 4.550 -0.008 0.000 0.337 264 Y C 0.595 176.546 175.900 0.085 0.000 1.023 264 Y CA -0.768 57.345 58.100 0.021 0.000 1.143 264 Y CB 0.578 39.013 38.460 -0.042 0.000 1.183 264 Y HN 0.851 nan 8.280 nan 0.000 0.485 265 N N 4.497 122.849 118.700 -0.579 0.000 2.710 265 N HA -0.306 4.430 4.740 -0.008 0.000 0.249 265 N C 0.909 176.311 175.510 -0.180 0.000 1.059 265 N CA 0.614 53.432 53.050 -0.386 0.000 0.720 265 N CB -0.966 37.294 38.487 -0.379 0.000 0.983 265 N HN 1.229 nan 8.380 nan 0.000 0.544 266 G N -1.012 107.676 108.800 -0.186 0.000 2.417 266 G HA2 -0.376 3.580 3.960 -0.008 0.000 0.233 266 G HA3 -0.376 3.580 3.960 -0.008 0.000 0.233 266 G C 0.450 175.070 174.900 -0.465 0.000 1.103 266 G CA 0.846 45.716 45.100 -0.383 0.000 0.647 266 G HN 0.662 nan 8.290 nan 0.000 0.512 267 H N -0.054 119.041 119.070 0.042 0.000 2.885 267 H HA 0.358 4.909 4.556 -0.008 0.000 0.260 267 H C 0.388 175.864 175.328 0.246 0.000 0.985 267 H CA 0.837 56.930 56.048 0.074 0.000 1.210 267 H CB 0.987 30.784 29.762 0.058 0.000 1.466 267 H HN 0.310 nan 8.280 nan 0.000 0.493 268 T N 1.599 116.395 114.554 0.403 0.000 2.770 268 T HA 0.159 4.505 4.350 -0.008 0.000 0.297 268 T C -0.225 174.555 174.700 0.133 0.000 0.997 268 T CA -0.734 61.542 62.100 0.294 0.000 0.949 268 T CB 1.669 70.722 68.868 0.308 0.000 0.941 268 T HN 0.142 nan 8.240 nan 0.000 0.457 269 K N 3.425 123.817 120.400 -0.013 0.000 2.368 269 K HA 0.440 4.755 4.320 -0.008 0.000 0.282 269 K C -0.213 176.186 176.600 -0.335 0.000 1.035 269 K CA -0.375 55.650 56.287 -0.438 0.000 0.973 269 K CB 0.279 32.514 32.500 -0.441 0.000 0.957 269 K HN 0.507 nan 8.250 nan 0.000 0.474 270 V N -0.112 119.536 119.914 -0.444 0.000 3.159 270 V HA 0.799 4.915 4.120 -0.008 0.000 0.308 270 V C -0.920 175.082 176.094 -0.153 0.000 1.190 270 V CA -1.260 60.882 62.300 -0.264 0.000 1.037 270 V CB 1.535 33.112 31.823 -0.410 0.000 1.060 270 V HN 0.817 nan 8.190 nan 0.000 0.437 271 A N 1.516 124.384 122.820 0.080 0.000 2.301 271 A HA 0.865 5.181 4.320 -0.008 0.000 0.312 271 A C -0.564 177.053 177.584 0.055 0.000 1.182 271 A CA -0.659 51.465 52.037 0.145 0.000 0.826 271 A CB 1.340 20.479 19.000 0.232 0.000 1.134 271 A HN 1.434 nan 8.150 nan 0.000 0.501 272 V N 2.935 122.879 119.914 0.051 0.000 2.443 272 V HA 0.336 4.452 4.120 -0.008 0.000 0.293 272 V C 0.007 176.144 176.094 0.071 0.000 1.021 272 V CA -0.622 61.670 62.300 -0.014 0.000 0.848 272 V CB 1.388 33.078 31.823 -0.221 0.000 0.998 272 V HN 0.935 nan 8.190 nan 0.000 0.424 273 K N 3.597 124.079 120.400 0.138 0.000 2.211 273 K HA 0.590 4.905 4.320 -0.008 0.000 0.275 273 K C 0.129 176.961 176.600 0.388 0.000 1.024 273 K CA -0.196 56.247 56.287 0.259 0.000 0.887 273 K CB 1.020 33.675 32.500 0.259 0.000 1.084 273 K HN 0.814 nan 8.250 nan 0.000 0.463 274 S N 3.819 119.728 115.700 0.348 0.000 2.549 274 S HA 0.427 4.893 4.470 -0.008 0.000 0.297 274 S C -0.705 173.951 174.600 0.094 0.000 1.115 274 S CA -1.123 57.279 58.200 0.337 0.000 1.059 274 S CB 1.394 64.793 63.200 0.332 0.000 1.046 274 S HN 0.538 nan 8.310 nan 0.000 0.506 275 L N 2.080 123.132 121.223 -0.284 0.000 2.264 275 L HA 0.486 4.822 4.340 -0.008 0.000 0.289 275 L C 0.112 176.867 176.870 -0.191 0.000 1.044 275 L CA -0.441 54.059 54.840 -0.566 0.000 0.807 275 L CB 0.779 42.101 42.059 -1.227 0.000 1.192 275 L HN 0.870 nan 8.230 nan 0.000 0.425 276 K N 4.573 124.936 120.400 -0.062 0.000 2.382 276 K HA 0.074 4.389 4.320 -0.008 0.000 0.286 276 K C -0.064 176.519 176.600 -0.029 0.000 1.062 276 K CA -0.022 56.258 56.287 -0.010 0.000 1.000 276 K CB 0.278 32.795 32.500 0.028 0.000 0.954 276 K HN 0.761 nan 8.250 nan 0.000 0.470 277 Q N 2.776 122.551 119.800 -0.041 0.000 2.269 277 Q HA -0.014 4.321 4.340 -0.008 0.000 0.300 277 Q C 0.926 176.920 176.000 -0.011 0.000 1.070 277 Q CA 1.812 57.591 55.803 -0.041 0.000 0.957 277 Q CB 0.356 29.072 28.738 -0.038 0.000 1.131 277 Q HN 0.989 nan 8.270 nan 0.000 0.377 278 G N 1.658 110.456 108.800 -0.003 0.000 2.205 278 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.261 278 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.261 278 G C 0.878 175.809 174.900 0.052 0.000 0.980 278 G CA 0.705 45.816 45.100 0.019 0.000 0.632 278 G HN 0.791 nan 8.290 nan 0.000 0.533 279 S N -0.401 115.347 115.700 0.080 0.000 2.402 279 S HA 0.371 4.836 4.470 -0.008 0.000 0.229 279 S C 1.056 175.821 174.600 0.275 0.000 1.021 279 S CA 1.708 60.016 58.200 0.180 0.000 0.974 279 S CB -0.296 63.046 63.200 0.238 0.000 0.800 279 S HN 1.783 nan 8.310 nan 0.000 0.484 280 M N -1.164 118.532 119.600 0.160 0.000 2.956 280 M HA 0.480 4.956 4.480 -0.008 0.000 0.272 280 M C -0.710 175.618 176.300 0.046 0.000 1.132 280 M CA -0.767 54.585 55.300 0.088 0.000 0.805 280 M CB 1.449 34.045 32.600 -0.005 0.000 1.639 280 M HN -0.112 nan 8.290 nan 0.000 0.520 281 S N 0.734 116.453 115.700 0.032 0.000 2.549 281 S HA 0.306 4.772 4.470 -0.008 0.000 0.286 281 S C -1.905 172.731 174.600 0.061 0.000 1.314 281 S CA -0.638 57.583 58.200 0.035 0.000 1.062 281 S CB 0.396 63.613 63.200 0.028 0.000 0.865 281 S HN 0.602 nan 8.310 nan 0.000 0.498 282 P HA -0.006 nan 4.420 nan 0.000 0.221 282 P C 0.862 178.239 177.300 0.128 0.000 1.150 282 P CA 0.805 63.953 63.100 0.081 0.000 0.800 282 P CB 0.065 31.784 31.700 0.032 0.000 0.787 283 D N -0.139 120.309 120.400 0.079 0.000 2.097 283 D HA -0.148 4.488 4.640 -0.008 0.000 0.195 283 D C 1.950 178.286 176.300 0.059 0.000 0.989 283 D CA 1.475 55.512 54.000 0.061 0.000 0.827 283 D CB -0.556 40.266 40.800 0.037 0.000 0.966 283 D HN -0.039 nan 8.370 nan 0.000 0.456 284 A N -0.389 122.465 122.820 0.057 0.000 1.877 284 A HA -0.110 4.206 4.320 -0.008 0.000 0.216 284 A C 2.198 179.818 177.584 0.060 0.000 1.186 284 A CA 1.281 53.337 52.037 0.032 0.000 0.620 284 A CB -1.293 17.709 19.000 0.005 0.000 0.822 284 A HN 0.412 nan 8.150 nan 0.000 0.443 285 F N 0.723 120.649 119.950 -0.040 0.000 2.065 285 F HA -0.209 4.313 4.527 -0.008 0.000 0.298 285 F C 1.938 177.732 175.800 -0.011 0.000 1.112 285 F CA 2.084 60.070 58.000 -0.023 0.000 1.212 285 F CB -0.309 38.695 39.000 0.005 0.000 0.975 285 F HN 0.141 nan 8.300 nan 0.000 0.476 286 L N -0.352 120.953 121.223 0.137 0.000 2.275 286 L HA -0.133 4.203 4.340 -0.008 0.000 0.215 286 L C 2.653 179.481 176.870 -0.070 0.000 1.119 286 L CA 0.736 55.586 54.840 0.016 0.000 0.790 286 L CB -1.124 40.990 42.059 0.091 0.000 0.919 286 L HN 0.251 nan 8.230 nan 0.000 0.443 287 A N 0.075 122.860 122.820 -0.057 0.000 2.024 287 A HA -0.268 4.047 4.320 -0.008 0.000 0.220 287 A C 2.288 179.805 177.584 -0.112 0.000 1.164 287 A CA 1.878 53.872 52.037 -0.072 0.000 0.643 287 A CB -0.430 18.542 19.000 -0.048 0.000 0.806 287 A HN 0.512 nan 8.150 nan 0.000 0.451 288 E N -0.081 120.026 120.200 -0.155 0.000 2.051 288 E HA -0.154 4.191 4.350 -0.008 0.000 0.192 288 E C 2.163 178.659 176.600 -0.174 0.000 0.991 288 E CA 1.131 57.435 56.400 -0.159 0.000 0.799 288 E CB -0.277 29.296 29.700 -0.213 0.000 0.748 288 E HN 0.547 nan 8.360 nan 0.000 0.449 289 A N 1.175 123.872 122.820 -0.206 0.000 1.933 289 A HA -0.200 4.115 4.320 -0.008 0.000 0.218 289 A C 1.905 179.318 177.584 -0.285 0.000 1.175 289 A CA 1.569 53.472 52.037 -0.223 0.000 0.628 289 A CB -0.578 18.315 19.000 -0.177 0.000 0.814 289 A HN 0.278 nan 8.150 nan 0.000 0.444 290 N N -0.197 118.369 118.700 -0.224 0.000 2.166 290 N HA -0.108 4.627 4.740 -0.008 0.000 0.186 290 N C 1.639 177.010 175.510 -0.232 0.000 1.019 290 N CA 1.251 54.163 53.050 -0.230 0.000 0.856 290 N CB -0.500 37.904 38.487 -0.138 0.000 0.993 290 N HN 0.506 nan 8.380 nan 0.000 0.426 291 L N 0.822 121.929 121.223 -0.193 0.000 2.017 291 L HA -0.071 4.264 4.340 -0.008 0.000 0.208 291 L C 2.219 178.870 176.870 -0.366 0.000 1.073 291 L CA 1.136 55.854 54.840 -0.204 0.000 0.745 291 L CB -0.177 41.800 42.059 -0.136 0.000 0.894 291 L HN 0.099 nan 8.230 nan 0.000 0.432 292 M N -0.939 118.416 119.600 -0.410 0.000 2.202 292 M HA -0.270 4.206 4.480 -0.008 0.000 0.262 292 M C 2.071 178.105 176.300 -0.443 0.000 1.063 292 M CA 1.670 56.667 55.300 -0.504 0.000 1.097 292 M CB -0.383 31.970 32.600 -0.413 0.000 1.382 292 M HN 0.114 nan 8.290 nan 0.000 0.413 293 K N -0.005 120.086 120.400 -0.516 0.000 2.211 293 K HA -0.159 4.156 4.320 -0.008 0.000 0.204 293 K C 1.722 178.154 176.600 -0.280 0.000 1.047 293 K CA 0.899 56.831 56.287 -0.592 0.000 0.935 293 K CB -0.092 31.869 32.500 -0.898 0.000 0.728 293 K HN 0.387 nan 8.250 nan 0.000 0.452 294 Q N -0.241 119.408 119.800 -0.252 0.000 2.319 294 Q HA 0.159 4.494 4.340 -0.008 0.000 0.202 294 Q C 0.216 176.100 176.000 -0.192 0.000 0.896 294 Q CA 0.416 56.129 55.803 -0.150 0.000 0.942 294 Q CB 0.790 29.480 28.738 -0.081 0.000 1.083 294 Q HN 0.275 nan 8.270 nan 0.000 0.510 295 L N 1.648 122.718 121.223 -0.256 0.000 2.551 295 L HA 0.310 4.645 4.340 -0.008 0.000 0.248 295 L C -0.741 176.091 176.870 -0.063 0.000 1.509 295 L CA -0.027 54.703 54.840 -0.183 0.000 0.842 295 L CB 0.938 42.674 42.059 -0.538 0.000 1.087 295 L HN -0.108 nan 8.230 nan 0.000 0.512 296 Q N 1.828 121.658 119.800 0.050 0.000 2.290 296 Q HA 0.496 4.832 4.340 -0.008 0.000 0.259 296 Q C -0.873 175.024 176.000 -0.173 0.000 0.941 296 Q CA -0.322 55.456 55.803 -0.041 0.000 0.912 296 Q CB 2.248 30.989 28.738 0.005 0.000 1.244 296 Q HN 0.289 nan 8.270 nan 0.000 0.441 297 H N 1.271 120.117 119.070 -0.374 0.000 3.094 297 H HA 0.023 4.575 4.556 -0.007 0.000 0.335 297 H C -0.030 175.124 175.328 -0.290 0.000 1.254 297 H CA -0.310 55.411 56.048 -0.545 0.000 1.240 297 H CB 1.505 30.571 29.762 -1.160 0.000 1.936 297 H HN 0.597 nan 8.280 nan 0.000 0.536 298 Q N 1.652 121.141 119.800 -0.518 0.000 2.197 298 Q HA -0.101 4.235 4.340 -0.008 0.000 0.207 298 Q C 1.380 177.353 176.000 -0.045 0.000 0.984 298 Q CA 1.298 56.952 55.803 -0.248 0.000 0.869 298 Q CB 0.098 28.665 28.738 -0.284 0.000 0.906 298 Q HN 0.477 nan 8.270 nan 0.000 0.426 299 R N -0.241 120.357 120.500 0.163 0.000 2.310 299 R HA 0.123 4.458 4.340 -0.008 0.000 0.202 299 R C -0.108 176.255 176.300 0.106 0.000 0.933 299 R CA 0.045 56.228 56.100 0.138 0.000 1.054 299 R CB 0.208 30.604 30.300 0.160 0.000 0.985 299 R HN 0.070 nan 8.270 nan 0.000 0.489 300 L N 0.267 121.559 121.223 0.115 0.000 2.346 300 L HA 0.288 4.623 4.340 -0.008 0.000 0.276 300 L C 0.018 176.977 176.870 0.147 0.000 1.006 300 L CA -0.923 54.029 54.840 0.186 0.000 0.817 300 L CB 1.890 44.058 42.059 0.182 0.000 1.272 300 L HN -0.299 nan 8.230 nan 0.000 0.421 301 V N 3.527 123.576 119.914 0.224 0.000 2.584 301 V HA 0.004 4.120 4.120 -0.008 0.000 0.303 301 V C 0.786 176.959 176.094 0.131 0.000 1.035 301 V CA 0.102 62.502 62.300 0.167 0.000 1.172 301 V CB 0.089 32.023 31.823 0.185 0.000 0.896 301 V HN 0.680 nan 8.190 nan 0.000 0.486 302 R N 4.504 125.054 120.500 0.084 0.000 2.297 302 R HA 0.389 4.725 4.340 -0.008 0.000 0.308 302 R C -0.478 175.876 176.300 0.088 0.000 1.029 302 R CA -0.984 55.148 56.100 0.054 0.000 0.929 302 R CB 0.918 31.251 30.300 0.056 0.000 1.046 302 R HN 0.611 nan 8.270 nan 0.000 0.461 303 L N 5.158 126.404 121.223 0.039 0.000 2.513 303 L HA -0.047 4.288 4.340 -0.008 0.000 0.272 303 L C -0.045 176.956 176.870 0.217 0.000 1.187 303 L CA 0.783 55.667 54.840 0.074 0.000 0.895 303 L CB 0.444 42.439 42.059 -0.107 0.000 1.147 303 L HN 0.743 nan 8.230 nan 0.000 0.483 304 Y N 5.033 125.406 120.300 0.122 0.000 2.353 304 Y HA 0.584 5.129 4.550 -0.008 0.000 0.294 304 Y C 0.755 176.757 175.900 0.170 0.000 1.135 304 Y CA 0.701 58.864 58.100 0.106 0.000 1.176 304 Y CB 0.409 38.887 38.460 0.030 0.000 1.124 304 Y HN 0.734 nan 8.280 nan 0.000 0.537 305 A N -0.718 122.354 122.820 0.420 0.000 2.515 305 A HA 0.588 4.903 4.320 -0.008 0.000 0.292 305 A C -1.812 175.952 177.584 0.300 0.000 1.065 305 A CA -0.146 52.116 52.037 0.375 0.000 0.641 305 A CB 0.351 19.555 19.000 0.340 0.000 1.306 305 A HN 0.379 nan 8.150 nan 0.000 0.441 306 V N -2.136 117.946 119.914 0.280 0.000 2.962 306 V HA 0.909 5.024 4.120 -0.008 0.000 0.313 306 V C -0.850 175.372 176.094 0.213 0.000 1.099 306 V CA -0.857 61.581 62.300 0.230 0.000 0.971 306 V CB 1.566 33.494 31.823 0.175 0.000 1.028 306 V HN 1.093 nan 8.190 nan 0.000 0.430 307 V N 2.692 122.715 119.914 0.183 0.000 2.376 307 V HA 0.410 4.526 4.120 -0.008 0.000 0.287 307 V C 1.036 177.123 176.094 -0.011 0.000 1.015 307 V CA 0.466 62.801 62.300 0.058 0.000 0.834 307 V CB 1.383 33.196 31.823 -0.017 0.000 1.001 307 V HN 1.139 nan 8.190 nan 0.000 0.428 308 T N 0.310 114.836 114.554 -0.046 0.000 3.206 308 T HA 0.171 4.516 4.350 -0.008 0.000 0.253 308 T C 0.280 174.902 174.700 -0.131 0.000 1.042 308 T CA -0.061 62.014 62.100 -0.042 0.000 0.931 308 T CB 0.101 68.986 68.868 0.028 0.000 1.029 308 T HN 0.603 nan 8.240 nan 0.000 0.564 309 Q N 1.345 121.024 119.800 -0.201 0.000 2.345 309 Q HA 0.265 4.601 4.340 -0.008 0.000 0.268 309 Q C -0.976 174.901 176.000 -0.204 0.000 1.054 309 Q CA -0.608 55.072 55.803 -0.206 0.000 0.835 309 Q CB 1.597 30.178 28.738 -0.263 0.000 1.339 309 Q HN 0.440 nan 8.270 nan 0.000 0.447 310 E N 3.469 123.570 120.200 -0.165 0.000 2.414 310 E HA 0.153 4.499 4.350 -0.008 0.000 0.263 310 E C -2.098 174.379 176.600 -0.204 0.000 1.000 310 E CA -1.368 54.931 56.400 -0.169 0.000 0.914 310 E CB 0.157 29.788 29.700 -0.115 0.000 0.948 310 E HN 0.436 nan 8.360 nan 0.000 0.444 311 P HA 0.179 nan 4.420 nan 0.000 0.285 311 P C -0.189 176.896 177.300 -0.357 0.000 1.259 311 P CA -0.440 62.518 63.100 -0.236 0.000 0.794 311 P CB 0.573 32.188 31.700 -0.143 0.000 0.940 312 I N 3.163 123.593 120.570 -0.233 0.000 2.618 312 I HA 0.052 4.218 4.170 -0.008 0.000 0.284 312 I C 0.140 176.327 176.117 0.117 0.000 1.146 312 I CA 0.233 61.465 61.300 -0.114 0.000 1.425 312 I CB -0.979 36.981 38.000 -0.068 0.000 1.383 312 I HN 0.311 nan 8.210 nan 0.000 0.562 313 Y N 5.643 126.034 120.300 0.151 0.000 2.409 313 Y HA 0.532 5.077 4.550 -0.008 0.000 0.343 313 Y C 0.289 176.354 175.900 0.276 0.000 0.973 313 Y CA -1.552 56.677 58.100 0.215 0.000 1.064 313 Y CB 1.714 40.247 38.460 0.122 0.000 1.207 313 Y HN 0.332 nan 8.280 nan 0.000 0.452 314 I N 5.323 126.157 120.570 0.439 0.000 2.355 314 I HA 0.352 4.517 4.170 -0.008 0.000 0.288 314 I C -0.840 175.385 176.117 0.179 0.000 0.999 314 I CA -0.550 60.881 61.300 0.218 0.000 1.163 314 I CB 0.908 38.922 38.000 0.023 0.000 1.316 314 I HN 0.360 nan 8.210 nan 0.000 0.454 315 I N 6.175 126.857 120.570 0.186 0.000 2.359 315 I HA 0.415 4.580 4.170 -0.008 0.000 0.294 315 I C 0.542 176.767 176.117 0.180 0.000 0.987 315 I CA 0.010 61.402 61.300 0.154 0.000 1.225 315 I CB 1.783 39.886 38.000 0.172 0.000 1.366 315 I HN 0.577 nan 8.210 nan 0.000 0.466 316 T N 0.663 115.297 114.554 0.132 0.000 2.864 316 T HA 0.460 4.805 4.350 -0.008 0.000 0.289 316 T C -0.393 174.398 174.700 0.152 0.000 1.082 316 T CA -0.997 61.201 62.100 0.163 0.000 1.009 316 T CB 1.313 70.255 68.868 0.123 0.000 1.234 316 T HN 0.583 nan 8.240 nan 0.000 0.526 317 E N 0.390 120.695 120.200 0.174 0.000 2.480 317 E HA 0.035 4.380 4.350 -0.008 0.000 0.258 317 E C -1.237 175.440 176.600 0.128 0.000 0.984 317 E CA -0.281 56.212 56.400 0.156 0.000 0.930 317 E CB 0.192 29.966 29.700 0.123 0.000 0.936 317 E HN 0.575 nan 8.360 nan 0.000 0.466 318 Y N 5.338 125.631 120.300 -0.011 0.000 2.335 318 Y HA 0.171 4.717 4.550 -0.008 0.000 0.331 318 Y C -0.410 175.476 175.900 -0.023 0.000 1.094 318 Y CA -0.455 57.624 58.100 -0.035 0.000 1.253 318 Y CB 0.697 39.111 38.460 -0.076 0.000 1.203 318 Y HN 0.431 nan 8.280 nan 0.000 0.508 319 M N 5.769 124.987 119.600 -0.637 0.000 2.078 319 M HA 0.157 4.632 4.480 -0.008 0.000 0.320 319 M C 0.621 176.533 176.300 -0.646 0.000 0.969 319 M CA -0.556 54.471 55.300 -0.455 0.000 0.929 319 M CB 1.309 33.745 32.600 -0.273 0.000 1.504 319 M HN 0.784 nan 8.290 nan 0.000 0.419 320 E N 2.590 122.548 120.200 -0.403 0.000 2.150 320 E HA -0.074 4.271 4.350 -0.008 0.000 0.193 320 E C 0.833 177.337 176.600 -0.160 0.000 0.985 320 E CA 1.597 57.853 56.400 -0.240 0.000 0.814 320 E CB 0.332 30.027 29.700 -0.009 0.000 0.752 320 E HN 0.523 nan 8.360 nan 0.000 0.466 321 N N 0.115 118.698 118.700 -0.195 0.000 2.322 321 N HA 0.143 4.879 4.740 -0.008 0.000 0.194 321 N C 0.433 175.889 175.510 -0.089 0.000 1.126 321 N CA 0.765 53.731 53.050 -0.141 0.000 0.845 321 N CB 0.648 38.888 38.487 -0.412 0.000 0.976 321 N HN 0.277 nan 8.380 nan 0.000 0.475 322 G N 0.618 109.328 108.800 -0.151 0.000 2.552 322 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.265 322 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.265 322 G C -0.135 174.724 174.900 -0.070 0.000 1.234 322 G CA -0.090 44.948 45.100 -0.104 0.000 0.944 322 G HN 0.299 nan 8.290 nan 0.000 0.568 323 S N -0.540 115.149 115.700 -0.019 0.000 2.564 323 S HA 0.324 4.790 4.470 -0.008 0.000 0.278 323 S C 1.587 176.220 174.600 0.056 0.000 1.333 323 S CA 0.366 58.566 58.200 -0.001 0.000 1.048 323 S CB 1.017 64.221 63.200 0.006 0.000 0.900 323 S HN 1.514 nan 8.310 nan 0.000 0.505 324 L N 7.001 128.250 121.223 0.043 0.000 2.046 324 L HA 0.002 4.337 4.340 -0.008 0.000 0.208 324 L C 2.325 179.274 176.870 0.132 0.000 1.077 324 L CA 1.804 56.705 54.840 0.101 0.000 0.747 324 L CB -0.827 41.263 42.059 0.051 0.000 0.896 324 L HN 0.623 nan 8.230 nan 0.000 0.432 325 V N -0.062 119.904 119.914 0.087 0.000 2.380 325 V HA -0.314 3.802 4.120 -0.008 0.000 0.251 325 V C 2.092 178.240 176.094 0.090 0.000 1.063 325 V CA 2.448 64.801 62.300 0.088 0.000 1.055 325 V CB -0.496 31.372 31.823 0.075 0.000 0.657 325 V HN 0.588 nan 8.190 nan 0.000 0.455 326 D N -0.870 119.584 120.400 0.090 0.000 2.137 326 D HA -0.128 4.507 4.640 -0.008 0.000 0.202 326 D C 1.828 178.192 176.300 0.106 0.000 0.970 326 D CA 1.401 55.450 54.000 0.082 0.000 0.837 326 D CB -0.377 40.463 40.800 0.068 0.000 0.981 326 D HN 0.563 nan 8.370 nan 0.000 0.475 327 F N 1.629 121.587 119.950 0.013 0.000 2.216 327 F HA -0.049 4.473 4.527 -0.008 0.000 0.300 327 F C 1.950 177.779 175.800 0.050 0.000 1.085 327 F CA 0.863 58.874 58.000 0.018 0.000 1.326 327 F CB -0.192 38.809 39.000 0.003 0.000 1.027 327 F HN -0.143 nan 8.300 nan 0.000 0.497 328 L N -0.027 121.206 121.223 0.017 0.000 2.456 328 L HA -0.145 4.190 4.340 -0.008 0.000 0.224 328 L C 1.886 178.777 176.870 0.035 0.000 1.148 328 L CA 1.114 55.974 54.840 0.033 0.000 0.825 328 L CB -0.491 41.639 42.059 0.117 0.000 0.937 328 L HN 0.157 nan 8.230 nan 0.000 0.450 329 K N -0.888 119.483 120.400 -0.048 0.000 2.354 329 K HA 0.051 4.367 4.320 -0.008 0.000 0.194 329 K C 1.052 177.578 176.600 -0.123 0.000 1.045 329 K CA 0.182 56.434 56.287 -0.059 0.000 1.026 329 K CB 0.335 32.827 32.500 -0.013 0.000 0.866 329 K HN 0.306 nan 8.250 nan 0.000 0.530 330 T N -0.460 113.981 114.554 -0.190 0.000 2.802 330 T HA 0.070 4.416 4.350 -0.008 0.000 0.305 330 T C -1.985 172.589 174.700 -0.209 0.000 1.053 330 T CA -1.404 60.586 62.100 -0.185 0.000 1.058 330 T CB 0.833 69.577 68.868 -0.206 0.000 0.988 330 T HN -0.236 nan 8.240 nan 0.000 0.539 331 P HA -0.117 nan 4.420 nan 0.000 0.215 331 P C 1.914 179.132 177.300 -0.137 0.000 1.157 331 P CA 1.353 64.383 63.100 -0.117 0.000 0.874 331 P CB -0.192 31.468 31.700 -0.067 0.000 0.790 332 S N -0.453 115.156 115.700 -0.151 0.000 2.359 332 S HA -0.156 4.309 4.470 -0.008 0.000 0.223 332 S C 2.261 176.701 174.600 -0.267 0.000 1.039 332 S CA 1.781 59.899 58.200 -0.137 0.000 1.042 332 S CB -1.694 61.488 63.200 -0.030 0.000 0.915 332 S HN 0.307 nan 8.310 nan 0.000 0.439 333 G N 1.472 109.877 108.800 -0.659 0.000 2.422 333 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.218 333 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.218 333 G C 1.345 176.175 174.900 -0.116 0.000 1.146 333 G CA 0.697 45.435 45.100 -0.603 0.000 0.769 333 G HN 0.486 nan 8.290 nan 0.000 0.547 334 I N 0.288 120.736 120.570 -0.203 0.000 2.248 334 I HA -0.198 3.967 4.170 -0.008 0.000 0.248 334 I C 2.588 178.622 176.117 -0.138 0.000 1.107 334 I CA 1.323 62.457 61.300 -0.276 0.000 1.373 334 I CB -0.098 37.754 38.000 -0.247 0.000 1.055 334 I HN 0.137 nan 8.210 nan 0.000 0.418 335 K N 0.574 120.934 120.400 -0.066 0.000 2.486 335 K HA 0.106 4.422 4.320 -0.008 0.000 0.194 335 K C 0.453 177.082 176.600 0.048 0.000 1.033 335 K CA 0.115 56.394 56.287 -0.013 0.000 1.004 335 K CB 0.011 32.505 32.500 -0.011 0.000 0.798 335 K HN 0.278 nan 8.250 nan 0.000 0.495 336 L N 2.732 124.013 121.223 0.098 0.000 2.540 336 L HA -0.029 4.306 4.340 -0.008 0.000 0.276 336 L C 0.969 177.910 176.870 0.119 0.000 1.212 336 L CA -0.010 54.905 54.840 0.125 0.000 0.893 336 L CB -0.117 42.034 42.059 0.153 0.000 1.138 336 L HN 0.220 nan 8.230 nan 0.000 0.491 337 T N -0.473 114.138 114.554 0.095 0.000 2.868 337 T HA 0.108 4.453 4.350 -0.008 0.000 0.292 337 T C 1.136 175.885 174.700 0.082 0.000 1.028 337 T CA -0.759 61.392 62.100 0.084 0.000 1.059 337 T CB 1.349 70.266 68.868 0.080 0.000 0.991 337 T HN 0.474 nan 8.240 nan 0.000 0.531 338 I N 1.435 122.047 120.570 0.070 0.000 2.315 338 I HA -0.197 3.968 4.170 -0.008 0.000 0.251 338 I C 2.281 178.454 176.117 0.092 0.000 1.125 338 I CA 1.349 62.685 61.300 0.060 0.000 1.392 338 I CB -0.929 37.096 38.000 0.042 0.000 1.065 338 I HN 0.868 nan 8.210 nan 0.000 0.424 339 N N 0.464 119.238 118.700 0.124 0.000 2.069 339 N HA -0.296 4.440 4.740 -0.008 0.000 0.191 339 N C 1.986 177.630 175.510 0.224 0.000 1.031 339 N CA 1.693 54.876 53.050 0.221 0.000 0.852 339 N CB -0.089 38.521 38.487 0.205 0.000 1.018 339 N HN 0.237 nan 8.380 nan 0.000 0.423 340 K N 1.211 121.690 120.400 0.132 0.000 2.155 340 K HA 0.071 4.386 4.320 -0.008 0.000 0.203 340 K C 2.167 178.766 176.600 -0.003 0.000 1.052 340 K CA 0.639 56.959 56.287 0.054 0.000 0.948 340 K CB -0.316 32.231 32.500 0.078 0.000 0.728 340 K HN 0.222 nan 8.250 nan 0.000 0.448 341 L N 0.129 121.364 121.223 0.021 0.000 2.046 341 L HA -0.147 4.189 4.340 -0.008 0.000 0.208 341 L C 2.214 179.078 176.870 -0.011 0.000 1.077 341 L CA 1.093 55.926 54.840 -0.011 0.000 0.747 341 L CB -0.412 41.627 42.059 -0.033 0.000 0.896 341 L HN 0.165 nan 8.230 nan 0.000 0.432 342 L N -0.492 120.751 121.223 0.034 0.000 2.109 342 L HA -0.203 4.133 4.340 -0.008 0.000 0.207 342 L C 2.318 179.161 176.870 -0.045 0.000 1.086 342 L CA 0.984 55.869 54.840 0.075 0.000 0.760 342 L CB -0.521 41.664 42.059 0.210 0.000 0.910 342 L HN 0.293 nan 8.230 nan 0.000 0.437 343 D N 0.569 120.808 120.400 -0.268 0.000 2.103 343 D HA -0.252 4.384 4.640 -0.008 0.000 0.190 343 D C 2.288 178.414 176.300 -0.290 0.000 0.997 343 D CA 1.856 55.468 54.000 -0.647 0.000 0.833 343 D CB -0.061 40.188 40.800 -0.918 0.000 0.961 343 D HN 0.133 nan 8.370 nan 0.000 0.447 344 M N 0.147 119.643 119.600 -0.173 0.000 2.082 344 M HA -0.191 4.284 4.480 -0.008 0.000 0.258 344 M C 2.437 178.724 176.300 -0.021 0.000 1.069 344 M CA 1.782 57.032 55.300 -0.084 0.000 1.102 344 M CB -0.442 32.129 32.600 -0.049 0.000 1.336 344 M HN 0.141 nan 8.290 nan 0.000 0.404 345 A N 0.459 123.280 122.820 0.002 0.000 1.917 345 A HA -0.174 4.142 4.320 -0.008 0.000 0.219 345 A C 2.356 180.051 177.584 0.185 0.000 1.182 345 A CA 2.301 54.397 52.037 0.097 0.000 0.633 345 A CB -1.006 18.037 19.000 0.072 0.000 0.819 345 A HN 0.557 nan 8.150 nan 0.000 0.448 346 A N -0.878 121.978 122.820 0.061 0.000 1.929 346 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 346 A C 2.088 179.674 177.584 0.005 0.000 1.176 346 A CA 1.445 53.498 52.037 0.027 0.000 0.628 346 A CB -0.520 18.467 19.000 -0.022 0.000 0.816 346 A HN 0.684 nan 8.150 nan 0.000 0.444 347 Q N -0.344 119.443 119.800 -0.023 0.000 2.084 347 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 347 Q C 1.984 177.988 176.000 0.006 0.000 0.978 347 Q CA 1.597 57.389 55.803 -0.019 0.000 0.844 347 Q CB -0.401 28.310 28.738 -0.044 0.000 0.898 347 Q HN 0.734 nan 8.270 nan 0.000 0.426 348 I N 0.896 121.497 120.570 0.052 0.000 2.179 348 I HA -0.267 3.899 4.170 -0.008 0.000 0.242 348 I C 2.505 178.625 176.117 0.004 0.000 1.088 348 I CA 0.978 62.327 61.300 0.083 0.000 1.357 348 I CB -0.470 37.655 38.000 0.208 0.000 1.051 348 I HN 0.158 nan 8.210 nan 0.000 0.409 349 A N 0.224 123.047 122.820 0.005 0.000 1.940 349 A HA -0.296 4.019 4.320 -0.008 0.000 0.219 349 A C 2.320 179.804 177.584 -0.167 0.000 1.176 349 A CA 2.136 54.028 52.037 -0.242 0.000 0.631 349 A CB -0.710 18.148 19.000 -0.237 0.000 0.814 349 A HN 0.540 nan 8.150 nan 0.000 0.446 350 E N -0.611 119.543 120.200 -0.077 0.000 2.077 350 E HA -0.104 4.241 4.350 -0.008 0.000 0.193 350 E C 2.072 178.624 176.600 -0.080 0.000 0.989 350 E CA 1.001 57.376 56.400 -0.042 0.000 0.800 350 E CB -0.420 29.286 29.700 0.010 0.000 0.746 350 E HN 0.516 nan 8.360 nan 0.000 0.452 351 G N 0.974 109.720 108.800 -0.090 0.000 2.421 351 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.216 351 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.216 351 G C 1.504 176.304 174.900 -0.167 0.000 1.171 351 G CA 0.792 45.830 45.100 -0.103 0.000 0.775 351 G HN 0.179 nan 8.290 nan 0.000 0.543 352 M N 1.188 120.569 119.600 -0.365 0.000 2.374 352 M HA 0.111 4.586 4.480 -0.008 0.000 0.264 352 M C 2.863 178.872 176.300 -0.485 0.000 1.067 352 M CA 0.894 55.773 55.300 -0.702 0.000 1.103 352 M CB -0.992 30.546 32.600 -1.771 0.000 1.402 352 M HN 0.332 nan 8.290 nan 0.000 0.444 353 A N -0.491 122.190 122.820 -0.233 0.000 1.929 353 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 353 A C 2.049 179.620 177.584 -0.022 0.000 1.176 353 A CA 0.887 52.909 52.037 -0.024 0.000 0.628 353 A CB -0.872 18.143 19.000 0.025 0.000 0.816 353 A HN 0.385 nan 8.150 nan 0.000 0.444 354 F N 0.946 120.762 119.950 -0.223 0.000 2.069 354 F HA -0.183 4.340 4.527 -0.007 0.000 0.298 354 F C 1.971 177.692 175.800 -0.131 0.000 1.113 354 F CA 1.685 59.532 58.000 -0.255 0.000 1.214 354 F CB -0.357 38.299 39.000 -0.574 0.000 0.978 354 F HN 0.187 nan 8.300 nan 0.000 0.474 355 I N 0.269 120.743 120.570 -0.159 0.000 2.163 355 I HA -0.323 3.843 4.170 -0.008 0.000 0.243 355 I C 2.533 178.607 176.117 -0.072 0.000 1.085 355 I CA 1.944 63.168 61.300 -0.127 0.000 1.347 355 I CB -0.737 37.270 38.000 0.012 0.000 1.044 355 I HN 0.294 nan 8.210 nan 0.000 0.408 356 E N 1.274 121.454 120.200 -0.034 0.000 2.038 356 E HA -0.319 4.027 4.350 -0.008 0.000 0.195 356 E C 2.188 178.774 176.600 -0.023 0.000 1.000 356 E CA 1.628 58.054 56.400 0.044 0.000 0.803 356 E CB -0.208 29.579 29.700 0.146 0.000 0.750 356 E HN 0.383 nan 8.360 nan 0.000 0.448 357 E N 0.214 120.363 120.200 -0.086 0.000 2.204 357 E HA -0.183 4.162 4.350 -0.008 0.000 0.195 357 E C 1.624 178.134 176.600 -0.150 0.000 0.990 357 E CA 0.710 57.049 56.400 -0.101 0.000 0.821 357 E CB 0.108 29.754 29.700 -0.089 0.000 0.750 357 E HN 0.138 nan 8.360 nan 0.000 0.477 358 R N 0.795 121.147 120.500 -0.247 0.000 2.310 358 R HA 0.054 4.390 4.340 -0.008 0.000 0.202 358 R C 0.229 176.528 176.300 -0.002 0.000 0.933 358 R CA 0.002 56.002 56.100 -0.166 0.000 1.054 358 R CB -0.620 29.482 30.300 -0.330 0.000 0.985 358 R HN 0.156 nan 8.270 nan 0.000 0.489 359 N N -0.563 118.113 118.700 -0.041 0.000 2.818 359 N HA -0.210 4.525 4.740 -0.008 0.000 0.250 359 N C -1.050 174.346 175.510 -0.190 0.000 1.108 359 N CA 0.838 53.827 53.050 -0.101 0.000 0.745 359 N CB -1.648 36.747 38.487 -0.153 0.000 1.104 359 N HN 0.266 nan 8.380 nan 0.000 0.557 360 Y N 0.216 120.474 120.300 -0.071 0.000 2.519 360 Y HA 0.721 5.267 4.550 -0.007 0.000 0.324 360 Y C 1.343 177.253 175.900 0.017 0.000 1.214 360 Y CA -0.837 57.242 58.100 -0.035 0.000 1.260 360 Y CB 1.079 39.511 38.460 -0.046 0.000 1.311 360 Y HN 0.067 nan 8.280 nan 0.000 0.505 361 I N -2.140 118.555 120.570 0.209 0.000 2.934 361 I HA 0.411 4.576 4.170 -0.008 0.000 0.306 361 I C 0.073 176.306 176.117 0.193 0.000 1.110 361 I CA -0.839 60.574 61.300 0.189 0.000 1.019 361 I CB 2.420 40.507 38.000 0.146 0.000 1.227 361 I HN 0.631 nan 8.210 nan 0.000 0.434 362 H N 3.208 122.345 119.070 0.112 0.000 2.406 362 H HA 0.263 4.814 4.556 -0.008 0.000 0.304 362 H C 0.788 176.120 175.328 0.007 0.000 1.042 362 H CA 1.268 57.356 56.048 0.066 0.000 1.360 362 H CB 0.615 30.398 29.762 0.036 0.000 1.448 362 H HN 0.784 nan 8.280 nan 0.000 0.553 363 R N -0.437 120.192 120.500 0.216 0.000 3.953 363 R HA -0.181 4.154 4.340 -0.008 0.000 0.448 363 R C -0.407 176.012 176.300 0.199 0.000 1.016 363 R CA 1.368 57.522 56.100 0.091 0.000 1.398 363 R CB -1.468 28.575 30.300 -0.429 0.000 2.021 363 R HN 0.282 nan 8.270 nan 0.000 0.538 364 D N 0.374 121.006 120.400 0.387 0.000 2.819 364 D HA 0.165 4.801 4.640 -0.008 0.000 0.326 364 D C -1.030 175.382 176.300 0.188 0.000 1.408 364 D CA -0.395 53.770 54.000 0.275 0.000 0.811 364 D CB 0.346 41.249 40.800 0.173 0.000 1.148 364 D HN 0.037 nan 8.370 nan 0.000 0.457 365 L N 2.376 123.683 121.223 0.140 0.000 2.313 365 L HA 0.509 4.844 4.340 -0.008 0.000 0.282 365 L C -0.197 176.736 176.870 0.105 0.000 1.092 365 L CA 0.353 55.164 54.840 -0.048 0.000 0.831 365 L CB 0.021 42.097 42.059 0.030 0.000 1.159 365 L HN 0.238 nan 8.230 nan 0.000 0.442 366 R N 3.583 124.095 120.500 0.020 0.000 2.825 366 R HA 0.509 4.844 4.340 -0.008 0.000 0.274 366 R C -0.216 176.097 176.300 0.023 0.000 1.026 366 R CA -0.325 55.821 56.100 0.077 0.000 0.867 366 R CB 0.148 30.261 30.300 -0.311 0.000 1.268 366 R HN 0.410 nan 8.270 nan 0.000 0.491 367 A N 1.102 123.985 122.820 0.105 0.000 2.024 367 A HA -0.073 4.242 4.320 -0.008 0.000 0.220 367 A C 2.117 179.706 177.584 0.009 0.000 1.164 367 A CA 2.080 54.154 52.037 0.061 0.000 0.643 367 A CB -0.753 18.310 19.000 0.105 0.000 0.806 367 A HN 0.865 nan 8.150 nan 0.000 0.451 368 A N -0.194 122.606 122.820 -0.034 0.000 2.070 368 A HA -0.114 4.202 4.320 -0.008 0.000 0.220 368 A C 1.472 179.015 177.584 -0.068 0.000 1.159 368 A CA 1.520 53.523 52.037 -0.058 0.000 0.656 368 A CB -0.320 18.613 19.000 -0.111 0.000 0.800 368 A HN 0.503 nan 8.150 nan 0.000 0.453 369 N N -0.334 118.314 118.700 -0.086 0.000 2.238 369 N HA 0.198 4.934 4.740 -0.008 0.000 0.222 369 N C -0.668 174.768 175.510 -0.123 0.000 1.133 369 N CA 0.080 53.068 53.050 -0.103 0.000 0.854 369 N CB 0.638 39.065 38.487 -0.100 0.000 1.041 369 N HN 0.227 nan 8.380 nan 0.000 0.510 370 I N 1.670 122.189 120.570 -0.084 0.000 2.354 370 I HA 0.356 4.521 4.170 -0.008 0.000 0.292 370 I C 0.270 176.348 176.117 -0.064 0.000 0.989 370 I CA -0.678 60.580 61.300 -0.071 0.000 1.188 370 I CB 1.232 39.208 38.000 -0.040 0.000 1.342 370 I HN -0.203 nan 8.210 nan 0.000 0.457 371 L N 5.896 127.074 121.223 -0.076 0.000 2.334 371 L HA 0.696 5.031 4.340 -0.008 0.000 0.270 371 L C -0.426 176.367 176.870 -0.128 0.000 1.018 371 L CA -1.066 53.715 54.840 -0.098 0.000 0.811 371 L CB 2.123 44.120 42.059 -0.104 0.000 1.271 371 L HN 0.172 nan 8.230 nan 0.000 0.443 372 V N 0.373 120.175 119.914 -0.187 0.000 2.540 372 V HA 0.343 4.459 4.120 -0.008 0.000 0.302 372 V C 0.196 176.124 176.094 -0.276 0.000 1.035 372 V CA -0.616 61.519 62.300 -0.275 0.000 0.873 372 V CB 1.799 33.329 31.823 -0.488 0.000 0.992 372 V HN 0.945 nan 8.190 nan 0.000 0.428 373 S N 2.248 117.813 115.700 -0.226 0.000 2.655 373 S HA 0.153 4.619 4.470 -0.008 0.000 0.265 373 S C 1.122 175.615 174.600 -0.179 0.000 1.240 373 S CA 0.103 58.200 58.200 -0.172 0.000 0.986 373 S CB 0.907 64.043 63.200 -0.107 0.000 0.985 373 S HN 0.872 nan 8.310 nan 0.000 0.562 374 D N 0.442 120.781 120.400 -0.101 0.000 2.228 374 D HA -0.184 4.451 4.640 -0.008 0.000 0.203 374 D C 1.525 177.793 176.300 -0.053 0.000 0.988 374 D CA 1.859 55.825 54.000 -0.058 0.000 0.864 374 D CB -1.265 39.535 40.800 0.001 0.000 0.928 374 D HN 0.720 nan 8.370 nan 0.000 0.469 375 T N -1.731 112.789 114.554 -0.058 0.000 3.219 375 T HA 0.279 4.624 4.350 -0.008 0.000 0.249 375 T C 1.264 175.925 174.700 -0.064 0.000 1.099 375 T CA -0.378 61.697 62.100 -0.041 0.000 0.988 375 T CB -0.740 68.112 68.868 -0.026 0.000 0.999 375 T HN 0.312 nan 8.240 nan 0.000 0.550 376 L N 1.137 122.283 121.223 -0.129 0.000 3.548 376 L HA -0.174 4.161 4.340 -0.008 0.000 0.443 376 L C 0.308 177.098 176.870 -0.134 0.000 1.286 376 L CA 0.268 55.004 54.840 -0.173 0.000 0.863 376 L CB -2.927 39.086 42.059 -0.077 0.000 1.734 376 L HN 0.695 nan 8.230 nan 0.000 0.873 377 S N -2.045 113.575 115.700 -0.133 0.000 2.664 377 S HA 0.800 5.265 4.470 -0.008 0.000 0.304 377 S C -0.167 174.362 174.600 -0.118 0.000 1.099 377 S CA -0.780 57.357 58.200 -0.106 0.000 1.003 377 S CB 2.718 65.873 63.200 -0.076 0.000 1.092 377 S HN 0.252 nan 8.310 nan 0.000 0.525 378 C N 1.304 120.552 119.300 -0.087 0.000 2.493 378 C HA 0.771 5.227 4.460 -0.008 0.000 0.326 378 C C -0.209 174.754 174.990 -0.045 0.000 1.200 378 C CA -0.745 58.228 59.018 -0.075 0.000 1.739 378 C CB 1.037 28.743 27.740 -0.057 0.000 2.300 378 C HN 0.912 nan 8.230 nan 0.000 0.500 379 K N 2.429 122.804 120.400 -0.041 0.000 2.469 379 K HA 0.548 4.864 4.320 -0.008 0.000 0.254 379 K C -1.050 175.544 176.600 -0.011 0.000 0.939 379 K CA -0.615 55.669 56.287 -0.006 0.000 0.812 379 K CB 1.736 34.244 32.500 0.013 0.000 1.301 379 K HN 0.427 nan 8.250 nan 0.000 0.433 380 I N 1.955 122.535 120.570 0.017 0.000 2.648 380 I HA 0.213 4.378 4.170 -0.008 0.000 0.284 380 I C 0.575 176.653 176.117 -0.065 0.000 1.153 380 I CA 0.263 61.535 61.300 -0.048 0.000 1.426 380 I CB 0.170 38.169 38.000 -0.002 0.000 1.381 380 I HN 0.778 nan 8.210 nan 0.000 0.571 381 A N 4.327 126.993 122.820 -0.258 0.000 2.504 381 A HA 0.609 4.925 4.320 -0.008 0.000 0.285 381 A C -0.363 176.900 177.584 -0.536 0.000 1.261 381 A CA -0.459 51.380 52.037 -0.330 0.000 0.741 381 A CB 0.920 19.856 19.000 -0.106 0.000 1.327 381 A HN 0.720 nan 8.150 nan 0.000 0.441 382 D N -1.482 118.693 120.400 -0.374 0.000 3.508 382 D HA -0.146 4.489 4.640 -0.008 0.000 0.232 382 D C -0.697 175.313 176.300 -0.484 0.000 1.131 382 D CA 0.669 54.509 54.000 -0.267 0.000 1.040 382 D CB -1.110 39.615 40.800 -0.126 0.000 0.879 382 D HN 0.426 nan 8.370 nan 0.000 0.407 383 F N 0.261 120.120 119.950 -0.152 0.000 2.645 383 F HA 0.318 4.840 4.527 -0.008 0.000 0.300 383 F C 2.321 177.975 175.800 -0.243 0.000 1.115 383 F CA 0.194 58.031 58.000 -0.272 0.000 1.355 383 F CB 0.421 39.301 39.000 -0.199 0.000 1.026 383 F HN 0.355 nan 8.300 nan 0.000 0.536 384 G N 0.295 109.030 108.800 -0.109 0.000 2.450 384 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.220 384 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.220 384 G C 1.544 176.381 174.900 -0.106 0.000 1.130 384 G CA 0.717 45.754 45.100 -0.104 0.000 0.760 384 G HN 0.408 nan 8.290 nan 0.000 0.557 385 L N 0.424 121.560 121.223 -0.144 0.000 2.554 385 L HA 0.363 4.698 4.340 -0.008 0.000 0.225 385 L C 1.789 178.566 176.870 -0.155 0.000 1.104 385 L CA -0.315 54.446 54.840 -0.131 0.000 0.866 385 L CB -0.029 41.968 42.059 -0.104 0.000 1.047 385 L HN 0.202 nan 8.230 nan 0.000 0.468 386 A N 1.195 123.916 122.820 -0.164 0.000 2.531 386 A HA 0.329 4.645 4.320 -0.008 0.000 0.236 386 A C 0.002 177.609 177.584 0.038 0.000 1.062 386 A CA 0.417 52.420 52.037 -0.056 0.000 0.760 386 A CB 0.120 19.139 19.000 0.033 0.000 0.995 386 A HN 0.200 nan 8.150 nan 0.000 0.501 387 R N 0.730 121.288 120.500 0.097 0.000 2.651 387 R HA 0.370 4.706 4.340 -0.008 0.000 0.278 387 R C -1.396 174.879 176.300 -0.041 0.000 1.010 387 R CA -0.949 55.176 56.100 0.042 0.000 0.896 387 R CB 1.322 31.594 30.300 -0.046 0.000 1.211 387 R HN 0.700 nan 8.270 nan 0.000 0.456 388 L N 3.393 124.447 121.223 -0.281 0.000 2.360 388 L HA 0.351 4.687 4.340 -0.008 0.000 0.276 388 L C -0.532 176.124 176.870 -0.357 0.000 1.121 388 L CA 0.167 54.563 54.840 -0.739 0.000 0.845 388 L CB 0.368 41.987 42.059 -0.734 0.000 1.143 388 L HN 0.380 nan 8.230 nan 0.000 0.452 389 I N 6.191 126.571 120.570 -0.316 0.000 2.328 389 I HA 0.235 4.401 4.170 -0.008 0.000 0.287 389 I C 1.036 177.066 176.117 -0.145 0.000 1.012 389 I CA -0.316 60.888 61.300 -0.160 0.000 1.195 389 I CB 1.075 39.022 38.000 -0.088 0.000 1.350 389 I HN 0.737 nan 8.210 nan 0.000 0.464 390 E N 4.452 124.586 120.200 -0.111 0.000 2.060 390 E HA -0.072 4.273 4.350 -0.008 0.000 0.189 390 E C -0.063 176.504 176.600 -0.055 0.000 0.974 390 E CA 0.914 57.264 56.400 -0.083 0.000 0.808 390 E CB 0.240 29.898 29.700 -0.070 0.000 0.768 390 E HN 0.495 nan 8.360 nan 0.000 0.453 391 D N 0.962 121.337 120.400 -0.041 0.000 2.722 391 D HA 0.126 4.762 4.640 -0.008 0.000 0.239 391 D C -0.251 176.039 176.300 -0.016 0.000 1.249 391 D CA -0.220 53.765 54.000 -0.026 0.000 0.830 391 D CB 0.243 41.032 40.800 -0.019 0.000 1.025 391 D HN 0.010 nan 8.370 nan 0.000 0.486 392 N N 0.615 119.303 118.700 -0.019 0.000 2.885 392 N HA -0.214 4.521 4.740 -0.008 0.000 0.215 392 N C 0.245 175.763 175.510 0.013 0.000 0.893 392 N CA 1.608 54.656 53.050 -0.004 0.000 1.147 392 N CB -0.267 38.220 38.487 -0.000 0.000 0.967 392 N HN 0.445 nan 8.380 nan 0.000 0.601 396 A N 3.043 126.004 122.820 0.235 0.000 2.280 396 A HA 0.811 5.126 4.320 -0.008 0.000 0.268 396 A C 0.743 178.442 177.584 0.192 0.000 1.111 396 A CA -0.702 51.482 52.037 0.245 0.000 0.814 396 A CB 0.393 19.666 19.000 0.455 0.000 1.093 396 A HN 0.914 nan 8.150 nan 0.000 0.498 397 R N -0.005 120.589 120.500 0.157 0.000 2.615 397 R HA 0.180 4.515 4.340 -0.008 0.000 0.270 397 R C 0.147 176.512 176.300 0.108 0.000 1.081 397 R CA -0.241 55.922 56.100 0.105 0.000 1.154 397 R CB 0.450 30.788 30.300 0.064 0.000 1.063 397 R HN 0.732 nan 8.270 nan 0.000 0.519 398 E N 1.809 122.055 120.200 0.077 0.000 2.086 398 E HA -0.228 4.117 4.350 -0.008 0.000 0.205 398 E C 1.787 178.420 176.600 0.055 0.000 1.027 398 E CA 2.451 58.891 56.400 0.066 0.000 0.830 398 E CB -0.490 29.238 29.700 0.046 0.000 0.751 398 E HN 0.948 nan 8.360 nan 0.000 0.456 399 G N 0.948 109.769 108.800 0.035 0.000 2.484 399 G HA2 0.009 3.964 3.960 -0.008 0.000 0.218 399 G HA3 0.009 3.964 3.960 -0.008 0.000 0.218 399 G C 0.697 175.587 174.900 -0.017 0.000 1.130 399 G CA 0.497 45.603 45.100 0.010 0.000 0.784 399 G HN 0.361 nan 8.290 nan 0.000 0.543 400 A N 0.703 123.516 122.820 -0.011 0.000 2.548 400 A HA 0.466 4.781 4.320 -0.008 0.000 0.247 400 A C 0.210 177.632 177.584 -0.269 0.000 1.067 400 A CA 0.250 52.202 52.037 -0.141 0.000 0.757 400 A CB 0.311 19.287 19.000 -0.041 0.000 0.996 400 A HN 0.114 nan 8.150 nan 0.000 0.504 401 K N 1.782 121.898 120.400 -0.474 0.000 2.182 401 K HA 0.684 5.000 4.320 -0.008 0.000 0.262 401 K C -1.241 174.964 176.600 -0.658 0.000 0.957 401 K CA -0.052 56.020 56.287 -0.358 0.000 0.842 401 K CB 1.336 33.740 32.500 -0.160 0.000 1.099 401 K HN 0.554 nan 8.250 nan 0.000 0.438 402 F N 1.250 121.264 119.950 0.106 0.000 2.588 402 F HA 0.369 4.889 4.527 -0.011 0.000 0.314 402 F C -1.944 173.936 175.800 0.133 0.000 1.069 402 F CA -2.351 55.733 58.000 0.141 0.000 0.931 402 F CB 1.410 40.553 39.000 0.239 0.000 1.260 402 F HN 0.257 nan 8.300 nan 0.000 0.465 403 P HA 0.117 nan 4.420 nan 0.000 0.267 403 P C 0.726 178.238 177.300 0.353 0.000 1.209 403 P CA -0.030 63.255 63.100 0.308 0.000 0.763 403 P CB 0.478 32.357 31.700 0.299 0.000 0.816 404 I N 3.152 123.875 120.570 0.255 0.000 2.315 404 I HA -0.169 3.996 4.170 -0.008 0.000 0.248 404 I C 1.769 177.976 176.117 0.149 0.000 1.117 404 I CA 1.557 62.946 61.300 0.147 0.000 1.404 404 I CB -0.901 37.130 38.000 0.051 0.000 1.071 404 I HN 0.438 nan 8.210 nan 0.000 0.419 405 K N -0.888 119.645 120.400 0.222 0.000 2.148 405 K HA -0.163 4.153 4.320 -0.008 0.000 0.204 405 K C 1.937 178.621 176.600 0.139 0.000 1.050 405 K CA 1.116 57.453 56.287 0.085 0.000 0.942 405 K CB -0.020 32.408 32.500 -0.119 0.000 0.724 405 K HN 0.379 nan 8.250 nan 0.000 0.446 406 W N 1.003 122.457 121.300 0.258 0.000 3.107 406 W HA 0.115 4.770 4.660 -0.009 0.000 0.293 406 W C 0.064 176.787 176.519 0.340 0.000 1.239 406 W CA 0.098 57.624 57.345 0.302 0.000 1.653 406 W CB 0.491 30.094 29.460 0.237 0.000 1.068 406 W HN -0.167 nan 8.180 nan 0.000 0.615 407 T N 1.300 116.101 114.554 0.411 0.000 2.829 407 T HA 0.516 4.862 4.350 -0.008 0.000 0.282 407 T C 0.238 174.812 174.700 -0.209 0.000 0.990 407 T CA -0.397 61.809 62.100 0.177 0.000 1.028 407 T CB 2.062 71.021 68.868 0.152 0.000 0.951 407 T HN -0.047 nan 8.240 nan 0.000 0.460 408 A N 4.990 127.540 122.820 -0.450 0.000 2.498 408 A HA 0.333 4.648 4.320 -0.008 0.000 0.239 408 A C -1.140 175.940 177.584 -0.839 0.000 1.068 408 A CA -1.044 50.342 52.037 -1.084 0.000 0.766 408 A CB -0.203 18.434 19.000 -0.605 0.000 1.003 408 A HN 0.542 nan 8.150 nan 0.000 0.497 409 P HA -0.270 nan 4.420 nan 0.000 0.218 409 P C 1.448 178.401 177.300 -0.578 0.000 1.154 409 P CA 1.895 64.616 63.100 -0.632 0.000 0.872 409 P CB 0.097 31.448 31.700 -0.581 0.000 0.790 410 E N -0.121 119.757 120.200 -0.536 0.000 2.150 410 E HA -0.154 4.191 4.350 -0.008 0.000 0.193 410 E C 1.853 178.154 176.600 -0.498 0.000 0.985 410 E CA 1.705 57.821 56.400 -0.475 0.000 0.814 410 E CB -1.098 28.488 29.700 -0.190 0.000 0.752 410 E HN 0.178 nan 8.360 nan 0.000 0.466 411 A N 1.485 123.936 122.820 -0.616 0.000 1.929 411 A HA 0.039 4.355 4.320 -0.008 0.000 0.216 411 A C 2.371 179.639 177.584 -0.527 0.000 1.176 411 A CA 0.916 52.423 52.037 -0.882 0.000 0.628 411 A CB -0.507 17.554 19.000 -1.565 0.000 0.816 411 A HN 0.220 nan 8.150 nan 0.000 0.444 412 I N 0.116 120.444 120.570 -0.404 0.000 2.252 412 I HA -0.207 3.959 4.170 -0.008 0.000 0.245 412 I C 1.946 177.931 176.117 -0.220 0.000 1.102 412 I CA 1.008 62.190 61.300 -0.198 0.000 1.385 412 I CB -0.241 37.648 38.000 -0.186 0.000 1.064 412 I HN 0.279 nan 8.210 nan 0.000 0.414 413 N N -0.337 118.100 118.700 -0.439 0.000 2.333 413 N HA -0.082 4.653 4.740 -0.008 0.000 0.178 413 N C 1.010 176.298 175.510 -0.370 0.000 1.018 413 N CA 1.272 53.990 53.050 -0.554 0.000 0.882 413 N CB 0.135 38.025 38.487 -0.994 0.000 0.984 413 N HN 0.361 nan 8.380 nan 0.000 0.434 414 Y N -1.617 118.636 120.300 -0.078 0.000 2.499 414 Y HA 0.398 4.945 4.550 -0.005 0.000 0.253 414 Y C 1.557 177.445 175.900 -0.019 0.000 1.105 414 Y CA -0.388 57.684 58.100 -0.048 0.000 1.240 414 Y CB 0.014 38.435 38.460 -0.065 0.000 1.289 414 Y HN 0.003 nan 8.280 nan 0.000 0.534 415 G N 1.250 110.085 108.800 0.057 0.000 2.168 415 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.263 415 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.263 415 G C 0.266 175.235 174.900 0.115 0.000 0.977 415 G CA 0.575 45.755 45.100 0.132 0.000 0.659 415 G HN 0.470 nan 8.290 nan 0.000 0.533 416 T N -1.071 113.477 114.554 -0.011 0.000 2.743 416 T HA 0.691 5.036 4.350 -0.008 0.000 0.293 416 T C -0.325 174.279 174.700 -0.160 0.000 0.945 416 T CA -0.655 61.460 62.100 0.025 0.000 1.030 416 T CB 1.476 70.380 68.868 0.060 0.000 0.912 416 T HN 0.257 nan 8.240 nan 0.000 0.483 417 F N 2.086 122.010 119.950 -0.044 0.000 2.508 417 F HA 0.686 5.208 4.527 -0.007 0.000 0.325 417 F C 1.039 176.832 175.800 -0.011 0.000 1.090 417 F CA -0.518 57.450 58.000 -0.055 0.000 0.945 417 F CB 2.563 41.508 39.000 -0.092 0.000 1.156 417 F HN 0.962 nan 8.300 nan 0.000 0.463 418 T N -0.797 113.866 114.554 0.182 0.000 2.716 418 T HA 0.346 4.691 4.350 -0.008 0.000 0.286 418 T C 0.498 175.302 174.700 0.174 0.000 1.052 418 T CA -0.593 61.590 62.100 0.139 0.000 1.024 418 T CB 1.000 69.916 68.868 0.080 0.000 1.349 418 T HN 0.375 nan 8.240 nan 0.000 0.525 419 I N 1.029 121.692 120.570 0.154 0.000 2.335 419 I HA -0.027 4.139 4.170 -0.008 0.000 0.251 419 I C 1.985 178.221 176.117 0.199 0.000 1.129 419 I CA 1.515 62.944 61.300 0.214 0.000 1.402 419 I CB -0.595 37.520 38.000 0.193 0.000 1.069 419 I HN 0.524 nan 8.210 nan 0.000 0.424 420 K N -0.011 120.458 120.400 0.116 0.000 2.283 420 K HA 0.033 4.348 4.320 -0.008 0.000 0.202 420 K C 2.128 178.821 176.600 0.155 0.000 1.048 420 K CA 1.038 57.374 56.287 0.083 0.000 0.948 420 K CB -0.489 32.045 32.500 0.056 0.000 0.742 420 K HN 0.324 nan 8.250 nan 0.000 0.458 421 S N 1.511 117.310 115.700 0.165 0.000 2.395 421 S HA -0.074 4.391 4.470 -0.008 0.000 0.225 421 S C 1.272 176.064 174.600 0.320 0.000 1.027 421 S CA 0.916 59.216 58.200 0.165 0.000 0.965 421 S CB -0.057 63.179 63.200 0.059 0.000 0.812 421 S HN 0.264 nan 8.310 nan 0.000 0.482 422 D N 1.391 122.010 120.400 0.365 0.000 2.178 422 D HA -0.041 4.594 4.640 -0.008 0.000 0.201 422 D C 1.972 178.594 176.300 0.535 0.000 0.980 422 D CA 0.626 54.917 54.000 0.485 0.000 0.842 422 D CB -0.382 40.742 40.800 0.540 0.000 0.948 422 D HN 0.179 nan 8.370 nan 0.000 0.472 423 V N 0.867 120.932 119.914 0.252 0.000 2.343 423 V HA -0.190 3.925 4.120 -0.008 0.000 0.247 423 V C 2.158 178.402 176.094 0.249 0.000 1.051 423 V CA 1.190 63.451 62.300 -0.065 0.000 1.036 423 V CB -0.425 31.198 31.823 -0.333 0.000 0.654 423 V HN 0.397 nan 8.190 nan 0.000 0.451 424 W N 1.008 122.413 121.300 0.175 0.000 2.358 424 W HA -0.184 4.474 4.660 -0.002 0.000 0.303 424 W C 2.422 179.176 176.519 0.391 0.000 1.208 424 W CA 1.983 59.510 57.345 0.303 0.000 1.274 424 W CB -0.465 29.139 29.460 0.240 0.000 1.138 424 W HN 0.328 nan 8.180 nan 0.000 0.515 425 S N 0.735 116.840 115.700 0.675 0.000 2.383 425 S HA -0.209 4.256 4.470 -0.008 0.000 0.227 425 S C 1.548 176.436 174.600 0.479 0.000 1.026 425 S CA 1.448 60.006 58.200 0.597 0.000 0.981 425 S CB -1.047 62.479 63.200 0.544 0.000 0.818 425 S HN 0.306 nan 8.310 nan 0.000 0.472 426 F N 2.744 122.894 119.950 0.334 0.000 2.120 426 F HA -0.116 4.406 4.527 -0.009 0.000 0.300 426 F C 2.295 178.168 175.800 0.122 0.000 1.095 426 F CA 1.349 59.504 58.000 0.258 0.000 1.249 426 F CB -1.013 38.208 39.000 0.368 0.000 0.995 426 F HN 0.229 nan 8.300 nan 0.000 0.480 427 G N 0.984 109.818 108.800 0.056 0.000 2.476 427 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.218 427 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.218 427 G C 1.646 176.574 174.900 0.047 0.000 1.164 427 G CA 1.189 46.146 45.100 -0.240 0.000 0.768 427 G HN 0.365 nan 8.290 nan 0.000 0.560 428 I N 0.696 121.424 120.570 0.264 0.000 2.226 428 I HA -0.061 4.104 4.170 -0.008 0.000 0.245 428 I C 2.698 178.830 176.117 0.026 0.000 1.100 428 I CA 0.646 62.015 61.300 0.115 0.000 1.374 428 I CB -1.222 36.759 38.000 -0.031 0.000 1.057 428 I HN 0.185 nan 8.210 nan 0.000 0.413 429 L N 0.531 121.795 121.223 0.067 0.000 2.042 429 L HA -0.231 4.104 4.340 -0.008 0.000 0.210 429 L C 2.621 179.412 176.870 -0.132 0.000 1.076 429 L CA 1.394 56.251 54.840 0.029 0.000 0.749 429 L CB -0.186 41.871 42.059 -0.004 0.000 0.893 429 L HN 0.144 nan 8.230 nan 0.000 0.432 430 L N -0.473 120.563 121.223 -0.311 0.000 2.043 430 L HA -0.268 4.067 4.340 -0.008 0.000 0.212 430 L C 2.727 179.521 176.870 -0.126 0.000 1.075 430 L CA 2.051 56.719 54.840 -0.287 0.000 0.752 430 L CB -1.187 40.655 42.059 -0.361 0.000 0.891 430 L HN 0.536 nan 8.230 nan 0.000 0.432 431 T N -3.421 111.093 114.554 -0.066 0.000 2.867 431 T HA -0.185 4.161 4.350 -0.008 0.000 0.268 431 T C 1.570 176.249 174.700 -0.035 0.000 1.057 431 T CA 1.274 63.356 62.100 -0.031 0.000 1.136 431 T CB -0.244 68.607 68.868 -0.029 0.000 0.874 431 T HN 0.405 nan 8.240 nan 0.000 0.466 432 E N 0.750 120.942 120.200 -0.014 0.000 2.106 432 E HA 0.035 4.380 4.350 -0.008 0.000 0.192 432 E C 2.170 178.762 176.600 -0.013 0.000 0.984 432 E CA 1.056 57.474 56.400 0.031 0.000 0.806 432 E CB -0.299 29.476 29.700 0.125 0.000 0.750 432 E HN 0.537 nan 8.360 nan 0.000 0.458 433 I N 0.447 120.985 120.570 -0.054 0.000 2.142 433 I HA -0.244 3.921 4.170 -0.008 0.000 0.240 433 I C 2.458 178.475 176.117 -0.166 0.000 1.078 433 I CA 0.855 62.094 61.300 -0.100 0.000 1.343 433 I CB -0.118 37.822 38.000 -0.100 0.000 1.046 433 I HN 0.026 nan 8.210 nan 0.000 0.405 434 V N 0.557 120.404 119.914 -0.111 0.000 2.809 434 V HA -0.158 3.957 4.120 -0.008 0.000 0.256 434 V C 2.163 178.219 176.094 -0.063 0.000 1.080 434 V CA 2.145 64.386 62.300 -0.099 0.000 1.102 434 V CB -0.470 31.325 31.823 -0.047 0.000 0.705 434 V HN 0.661 nan 8.190 nan 0.000 0.475 435 T N -3.743 110.792 114.554 -0.032 0.000 3.163 435 T HA 0.099 4.444 4.350 -0.008 0.000 0.252 435 T C 0.660 175.437 174.700 0.129 0.000 1.056 435 T CA 0.067 62.193 62.100 0.043 0.000 0.947 435 T CB -0.479 68.403 68.868 0.023 0.000 1.016 435 T HN 0.638 nan 8.240 nan 0.000 0.554 436 H N 1.025 120.098 119.070 0.004 0.000 2.692 436 H HA -0.187 4.364 4.556 -0.008 0.000 0.316 436 H C 1.414 176.752 175.328 0.017 0.000 1.176 436 H CA 0.932 56.982 56.048 0.003 0.000 1.142 436 H CB -1.766 27.984 29.762 -0.020 0.000 1.475 436 H HN 0.918 nan 8.280 nan 0.000 0.423 437 G N 0.089 108.945 108.800 0.093 0.000 2.132 437 G HA2 -0.317 3.639 3.960 -0.008 0.000 0.234 437 G HA3 -0.317 3.639 3.960 -0.008 0.000 0.234 437 G C 0.306 175.273 174.900 0.112 0.000 0.989 437 G CA 0.370 45.533 45.100 0.105 0.000 0.676 437 G HN 0.683 nan 8.290 nan 0.000 0.522 438 R N -0.104 120.450 120.500 0.090 0.000 2.641 438 R HA 0.506 4.842 4.340 -0.008 0.000 0.269 438 R C 0.767 177.119 176.300 0.088 0.000 1.074 438 R CA -0.579 55.567 56.100 0.077 0.000 1.133 438 R CB 0.175 30.502 30.300 0.046 0.000 1.029 438 R HN 0.249 nan 8.270 nan 0.000 0.488 439 I N 5.630 126.256 120.570 0.093 0.000 2.556 439 I HA 0.079 4.244 4.170 -0.008 0.000 0.284 439 I C -1.717 174.380 176.117 -0.033 0.000 1.114 439 I CA -1.721 59.636 61.300 0.095 0.000 1.418 439 I CB 0.851 38.933 38.000 0.136 0.000 1.394 439 I HN 0.525 nan 8.210 nan 0.000 0.552 440 P HA -0.049 nan 4.420 nan 0.000 0.269 440 P C -0.923 176.321 177.300 -0.094 0.000 1.217 440 P CA 0.016 62.932 63.100 -0.306 0.000 0.783 440 P CB 0.100 31.456 31.700 -0.572 0.000 0.898 441 Y N -2.508 117.689 120.300 -0.172 0.000 3.027 441 Y HA -0.166 4.380 4.550 -0.006 0.000 0.195 441 Y C -1.718 174.138 175.900 -0.074 0.000 1.381 441 Y CA -0.473 57.553 58.100 -0.123 0.000 1.015 441 Y CB -2.681 35.698 38.460 -0.134 0.000 1.329 441 Y HN 0.397 nan 8.280 nan 0.000 0.462 442 P HA 0.090 nan 4.420 nan 0.000 0.257 442 P C 1.042 178.365 177.300 0.038 0.000 1.162 442 P CA 2.278 65.390 63.100 0.021 0.000 0.762 442 P CB 0.405 32.101 31.700 -0.006 0.000 0.753 443 G N 2.279 111.102 108.800 0.039 0.000 2.143 443 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.248 443 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.248 443 G C -0.066 174.856 174.900 0.036 0.000 0.991 443 G CA -0.207 44.912 45.100 0.032 0.000 0.689 443 G HN 0.468 nan 8.290 nan 0.000 0.522 444 M N 1.271 120.898 119.600 0.047 0.000 2.393 444 M HA 0.479 4.954 4.480 -0.008 0.000 0.316 444 M C 0.778 177.084 176.300 0.012 0.000 1.087 444 M CA -0.432 54.885 55.300 0.028 0.000 0.937 444 M CB 2.101 34.721 32.600 0.032 0.000 1.668 444 M HN 0.327 nan 8.290 nan 0.000 0.438 445 T N -1.753 112.799 114.554 -0.003 0.000 2.828 445 T HA 0.244 4.589 4.350 -0.008 0.000 0.290 445 T C 0.919 175.594 174.700 -0.043 0.000 1.019 445 T CA -0.704 61.391 62.100 -0.009 0.000 1.031 445 T CB 0.628 69.493 68.868 -0.005 0.000 1.001 445 T HN 0.588 nan 8.240 nan 0.000 0.531 446 N N 1.731 120.411 118.700 -0.033 0.000 2.104 446 N HA -0.044 4.692 4.740 -0.008 0.000 0.190 446 N C -0.960 174.501 175.510 -0.083 0.000 1.024 446 N CA 1.207 54.221 53.050 -0.060 0.000 0.853 446 N CB -1.674 36.803 38.487 -0.018 0.000 1.008 446 N HN 0.556 nan 8.380 nan 0.000 0.424 447 P HA -0.047 nan 4.420 nan 0.000 0.219 447 P C 1.148 178.408 177.300 -0.067 0.000 1.150 447 P CA 1.134 64.201 63.100 -0.056 0.000 0.814 447 P CB 0.046 31.725 31.700 -0.035 0.000 0.787 448 E N -0.637 119.526 120.200 -0.062 0.000 2.072 448 E HA -0.103 4.242 4.350 -0.008 0.000 0.191 448 E C 1.980 178.520 176.600 -0.099 0.000 0.985 448 E CA 0.911 57.278 56.400 -0.055 0.000 0.801 448 E CB -0.578 29.105 29.700 -0.029 0.000 0.750 448 E HN 0.006 nan 8.360 nan 0.000 0.452 449 V N 1.561 121.363 119.914 -0.187 0.000 2.255 449 V HA -0.291 3.824 4.120 -0.008 0.000 0.247 449 V C 2.277 178.215 176.094 -0.259 0.000 1.051 449 V CA 1.724 63.805 62.300 -0.365 0.000 1.018 449 V CB -0.404 31.041 31.823 -0.630 0.000 0.641 449 V HN 0.264 nan 8.190 nan 0.000 0.445 450 I N -0.063 120.390 120.570 -0.195 0.000 2.151 450 I HA -0.355 3.811 4.170 -0.008 0.000 0.243 450 I C 2.732 178.784 176.117 -0.110 0.000 1.080 450 I CA 2.227 63.440 61.300 -0.146 0.000 1.339 450 I CB -0.513 37.416 38.000 -0.119 0.000 1.039 450 I HN 0.470 nan 8.210 nan 0.000 0.409 451 Q N 1.316 121.061 119.800 -0.091 0.000 2.061 451 Q HA -0.251 4.084 4.340 -0.008 0.000 0.204 451 Q C 1.870 177.824 176.000 -0.078 0.000 0.984 451 Q CA 1.940 57.699 55.803 -0.074 0.000 0.846 451 Q CB -0.289 28.416 28.738 -0.056 0.000 0.902 451 Q HN 0.593 nan 8.270 nan 0.000 0.421 452 N N 0.219 118.888 118.700 -0.051 0.000 2.084 452 N HA -0.120 4.615 4.740 -0.008 0.000 0.190 452 N C 2.143 177.651 175.510 -0.003 0.000 1.030 452 N CA 1.305 54.358 53.050 0.005 0.000 0.849 452 N CB -0.124 38.450 38.487 0.146 0.000 1.012 452 N HN 0.265 nan 8.380 nan 0.000 0.423 453 L N 1.497 122.718 121.223 -0.002 0.000 2.042 453 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 453 L C 2.115 178.987 176.870 0.004 0.000 1.076 453 L CA 1.352 56.216 54.840 0.040 0.000 0.749 453 L CB -0.389 41.687 42.059 0.028 0.000 0.893 453 L HN 0.196 nan 8.230 nan 0.000 0.432 454 E N -0.186 119.984 120.200 -0.050 0.000 2.204 454 E HA -0.174 4.171 4.350 -0.008 0.000 0.194 454 E C 2.222 178.772 176.600 -0.082 0.000 0.989 454 E CA 0.673 57.038 56.400 -0.060 0.000 0.824 454 E CB 0.054 29.712 29.700 -0.070 0.000 0.756 454 E HN 0.441 nan 8.360 nan 0.000 0.477 455 R N -0.796 119.614 120.500 -0.151 0.000 2.235 455 R HA 0.015 4.350 4.340 -0.008 0.000 0.213 455 R C 1.413 177.598 176.300 -0.192 0.000 1.059 455 R CA 0.719 56.671 56.100 -0.248 0.000 0.997 455 R CB 0.263 30.240 30.300 -0.537 0.000 0.884 455 R HN 0.271 nan 8.270 nan 0.000 0.462 456 G N -0.716 108.042 108.800 -0.070 0.000 2.201 456 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.212 456 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.212 456 G C -0.153 174.869 174.900 0.204 0.000 0.994 456 G CA -0.498 44.636 45.100 0.057 0.000 0.644 456 G HN 0.108 nan 8.290 nan 0.000 0.508 457 Y N 1.415 121.754 120.300 0.065 0.000 2.457 457 Y HA 0.680 5.227 4.550 -0.006 0.000 0.341 457 Y C 1.350 177.303 175.900 0.088 0.000 1.240 457 Y CA -0.628 57.518 58.100 0.076 0.000 1.437 457 Y CB 0.415 38.912 38.460 0.062 0.000 1.328 457 Y HN 0.132 nan 8.280 nan 0.000 0.588 458 R N 0.788 121.440 120.500 0.253 0.000 2.950 458 R HA 0.366 4.702 4.340 -0.008 0.000 0.253 458 R C -0.431 175.908 176.300 0.064 0.000 1.168 458 R CA -1.554 54.614 56.100 0.113 0.000 1.014 458 R CB 1.198 31.608 30.300 0.184 0.000 1.228 458 R HN 0.756 nan 8.270 nan 0.000 0.487 459 M N 1.464 120.920 119.600 -0.239 0.000 2.251 459 M HA -0.015 4.460 4.480 -0.008 0.000 0.343 459 M C -0.231 176.103 176.300 0.057 0.000 1.245 459 M CA 0.189 55.328 55.300 -0.267 0.000 1.061 459 M CB 0.514 32.664 32.600 -0.749 0.000 1.723 459 M HN 0.168 nan 8.290 nan 0.000 0.449 460 V N 6.892 126.802 119.914 -0.008 0.000 2.720 460 V HA -0.076 4.039 4.120 -0.008 0.000 0.307 460 V C 0.667 176.697 176.094 -0.107 0.000 1.071 460 V CA 0.361 62.635 62.300 -0.044 0.000 1.199 460 V CB 0.018 31.797 31.823 -0.074 0.000 0.900 460 V HN 0.811 nan 8.190 nan 0.000 0.494 461 R N 5.117 125.408 120.500 -0.349 0.000 2.614 461 R HA -0.020 4.316 4.340 -0.008 0.000 0.335 461 R C -2.187 173.945 176.300 -0.280 0.000 0.859 461 R CA -0.788 54.935 56.100 -0.628 0.000 1.123 461 R CB -0.408 29.463 30.300 -0.715 0.000 0.887 461 R HN 0.528 nan 8.270 nan 0.000 0.407 462 P HA -0.043 nan 4.420 nan 0.000 0.269 462 P C -0.657 176.581 177.300 -0.103 0.000 1.215 462 P CA -0.046 62.995 63.100 -0.099 0.000 0.780 462 P CB 0.504 32.176 31.700 -0.047 0.000 0.898 463 D N 2.218 122.575 120.400 -0.071 0.000 2.488 463 D HA -0.047 4.589 4.640 -0.008 0.000 0.238 463 D C 0.683 176.957 176.300 -0.043 0.000 1.138 463 D CA 0.761 54.727 54.000 -0.057 0.000 0.873 463 D CB -0.321 40.457 40.800 -0.036 0.000 1.183 463 D HN 0.346 nan 8.370 nan 0.000 0.458 464 N N 0.023 118.697 118.700 -0.044 0.000 2.708 464 N HA -0.226 4.509 4.740 -0.008 0.000 0.249 464 N C -0.497 174.995 175.510 -0.030 0.000 1.097 464 N CA 0.372 53.404 53.050 -0.030 0.000 0.710 464 N CB -1.681 36.803 38.487 -0.005 0.000 1.032 464 N HN 0.354 nan 8.380 nan 0.000 0.551 465 C N 1.594 120.864 119.300 -0.050 0.000 2.347 465 C HA 0.401 4.856 4.460 -0.008 0.000 0.353 465 C C -1.752 173.215 174.990 -0.039 0.000 1.273 465 C CA -1.529 57.467 59.018 -0.036 0.000 1.861 465 C CB -0.085 27.632 27.740 -0.038 0.000 2.420 465 C HN 0.190 nan 8.230 nan 0.000 0.542 466 P HA 0.099 nan 4.420 nan 0.000 0.265 466 P C 0.551 177.833 177.300 -0.030 0.000 1.193 466 P CA 0.464 63.530 63.100 -0.056 0.000 0.765 466 P CB 0.557 32.201 31.700 -0.094 0.000 0.823 467 E N 2.626 122.805 120.200 -0.034 0.000 2.130 467 E HA -0.250 4.096 4.350 -0.008 0.000 0.196 467 E C 1.332 177.944 176.600 0.020 0.000 0.998 467 E CA 1.733 58.147 56.400 0.023 0.000 0.806 467 E CB -0.275 29.426 29.700 0.002 0.000 0.738 467 E HN 0.506 nan 8.360 nan 0.000 0.459 468 E N -0.605 119.532 120.200 -0.104 0.000 2.058 468 E HA -0.205 4.141 4.350 -0.008 0.000 0.194 468 E C 2.009 178.607 176.600 -0.003 0.000 0.997 468 E CA 1.280 57.568 56.400 -0.186 0.000 0.801 468 E CB -0.227 29.075 29.700 -0.663 0.000 0.746 468 E HN 0.226 nan 8.360 nan 0.000 0.450 469 L N 0.071 121.299 121.223 0.007 0.000 2.056 469 L HA -0.178 4.157 4.340 -0.008 0.000 0.207 469 L C 2.200 179.112 176.870 0.070 0.000 1.078 469 L CA 1.576 56.510 54.840 0.157 0.000 0.749 469 L CB -0.556 41.565 42.059 0.104 0.000 0.901 469 L HN 0.164 nan 8.230 nan 0.000 0.433 470 Y N -0.074 120.189 120.300 -0.063 0.000 2.207 470 Y HA -0.286 4.259 4.550 -0.008 0.000 0.287 470 Y C 2.490 178.316 175.900 -0.124 0.000 1.156 470 Y CA 1.931 59.972 58.100 -0.099 0.000 1.182 470 Y CB -0.167 38.256 38.460 -0.061 0.000 0.979 470 Y HN 0.325 nan 8.280 nan 0.000 0.521 471 Q N -0.612 119.129 119.800 -0.099 0.000 2.230 471 Q HA -0.112 4.224 4.340 -0.008 0.000 0.202 471 Q C 2.338 178.225 176.000 -0.187 0.000 0.963 471 Q CA 1.020 56.724 55.803 -0.166 0.000 0.866 471 Q CB -0.583 28.142 28.738 -0.020 0.000 0.931 471 Q HN 0.511 nan 8.270 nan 0.000 0.452 472 L N 0.119 121.285 121.223 -0.095 0.000 2.093 472 L HA -0.092 4.244 4.340 -0.008 0.000 0.208 472 L C 2.100 178.770 176.870 -0.333 0.000 1.085 472 L CA 1.392 56.173 54.840 -0.099 0.000 0.755 472 L CB -0.315 41.770 42.059 0.043 0.000 0.904 472 L HN 0.145 nan 8.230 nan 0.000 0.435 473 M N -1.292 117.975 119.600 -0.554 0.000 2.086 473 M HA -0.203 4.273 4.480 -0.008 0.000 0.261 473 M C 2.331 177.718 176.300 -1.522 0.000 1.067 473 M CA 1.653 56.274 55.300 -1.132 0.000 1.116 473 M CB -0.443 31.396 32.600 -1.268 0.000 1.348 473 M HN 0.115 nan 8.290 nan 0.000 0.407 474 R N 0.512 120.390 120.500 -1.038 0.000 2.103 474 R HA -0.139 4.196 4.340 -0.008 0.000 0.242 474 R C 2.183 178.262 176.300 -0.369 0.000 1.142 474 R CA 1.365 57.115 56.100 -0.584 0.000 0.960 474 R CB -0.812 29.242 30.300 -0.410 0.000 0.858 474 R HN 0.412 nan 8.270 nan 0.000 0.439 475 L N 0.003 121.031 121.223 -0.326 0.000 2.042 475 L HA -0.273 4.063 4.340 -0.008 0.000 0.210 475 L C 2.551 179.291 176.870 -0.216 0.000 1.076 475 L CA 1.197 55.916 54.840 -0.202 0.000 0.749 475 L CB -0.561 41.416 42.059 -0.137 0.000 0.893 475 L HN 0.374 nan 8.230 nan 0.000 0.432 476 C N -1.381 117.692 119.300 -0.378 0.000 2.432 476 C HA -0.128 4.328 4.460 -0.008 0.000 0.282 476 C C 1.844 176.719 174.990 -0.191 0.000 1.388 476 C CA -0.100 58.727 59.018 -0.319 0.000 1.777 476 C CB -0.956 26.515 27.740 -0.449 0.000 1.882 476 C HN 0.646 nan 8.230 nan 0.000 0.520 477 W N 1.310 122.391 121.300 -0.365 0.000 3.194 477 W HA 0.316 4.971 4.660 -0.007 0.000 0.408 477 W C 0.642 177.135 176.519 -0.043 0.000 1.072 477 W CA -1.174 55.793 57.345 -0.631 0.000 1.953 477 W CB -0.980 27.938 29.460 -0.904 0.000 1.091 477 W HN 0.320 nan 8.180 nan 0.000 0.699 478 K N 1.185 121.712 120.400 0.212 0.000 2.489 478 K HA -0.084 4.232 4.320 -0.008 0.000 0.278 478 K C 1.355 178.135 176.600 0.299 0.000 1.000 478 K CA 0.193 56.599 56.287 0.198 0.000 1.012 478 K CB 1.109 33.661 32.500 0.087 0.000 0.903 478 K HN -0.170 nan 8.250 nan 0.000 0.485 479 E N 3.285 123.620 120.200 0.226 0.000 2.048 479 E HA -0.215 4.131 4.350 -0.008 0.000 0.202 479 E C -0.237 176.438 176.600 0.125 0.000 1.021 479 E CA 1.704 58.213 56.400 0.181 0.000 0.825 479 E CB 0.246 30.016 29.700 0.116 0.000 0.756 479 E HN 0.351 nan 8.360 nan 0.000 0.454 480 R N 0.293 120.849 120.500 0.093 0.000 2.265 480 R HA 0.132 4.468 4.340 -0.008 0.000 0.314 480 R C -1.858 174.482 176.300 0.067 0.000 1.053 480 R CA -1.416 54.721 56.100 0.061 0.000 0.931 480 R CB 0.604 30.927 30.300 0.037 0.000 1.024 480 R HN 0.143 nan 8.270 nan 0.000 0.457 481 P HA -0.278 nan 4.420 nan 0.000 0.216 481 P C 1.034 178.353 177.300 0.031 0.000 1.157 481 P CA 1.417 64.549 63.100 0.053 0.000 0.880 481 P CB 0.179 31.897 31.700 0.030 0.000 0.791 482 E N -0.762 119.447 120.200 0.015 0.000 2.347 482 E HA -0.165 4.181 4.350 -0.008 0.000 0.196 482 E C 0.738 177.327 176.600 -0.019 0.000 1.008 482 E CA 1.100 57.498 56.400 -0.004 0.000 0.852 482 E CB -0.880 28.816 29.700 -0.006 0.000 0.783 482 E HN 0.289 nan 8.360 nan 0.000 0.505 483 D N 1.123 121.518 120.400 -0.008 0.000 2.347 483 D HA 0.031 4.667 4.640 -0.008 0.000 0.213 483 D C 0.346 176.616 176.300 -0.050 0.000 0.985 483 D CA 0.179 54.162 54.000 -0.028 0.000 0.879 483 D CB 0.057 40.852 40.800 -0.008 0.000 0.919 483 D HN 0.165 nan 8.370 nan 0.000 0.526 484 R N 1.922 122.405 120.500 -0.029 0.000 2.543 484 R HA 0.181 4.516 4.340 -0.008 0.000 0.277 484 R C -2.067 174.154 176.300 -0.131 0.000 1.074 484 R CA -1.078 54.987 56.100 -0.059 0.000 1.076 484 R CB 0.156 30.456 30.300 0.000 0.000 0.993 484 R HN 0.057 nan 8.270 nan 0.000 0.459 485 P HA -0.010 nan 4.420 nan 0.000 0.274 485 P C -0.299 176.876 177.300 -0.209 0.000 1.256 485 P CA -0.339 62.611 63.100 -0.250 0.000 0.795 485 P CB 0.457 32.013 31.700 -0.240 0.000 1.038 486 T N -2.563 111.905 114.554 -0.143 0.000 2.828 486 T HA 0.213 4.558 4.350 -0.008 0.000 0.290 486 T C 1.009 175.649 174.700 -0.100 0.000 1.019 486 T CA -0.172 61.873 62.100 -0.091 0.000 1.031 486 T CB -0.080 68.791 68.868 0.005 0.000 1.001 486 T HN 0.101 nan 8.240 nan 0.000 0.531 487 F N 0.281 120.202 119.950 -0.048 0.000 2.259 487 F HA 0.092 4.614 4.527 -0.008 0.000 0.298 487 F C 2.299 178.036 175.800 -0.105 0.000 1.088 487 F CA 1.126 59.044 58.000 -0.137 0.000 1.358 487 F CB -0.573 38.330 39.000 -0.161 0.000 1.040 487 F HN 0.717 nan 8.300 nan 0.000 0.505 488 D N -1.152 119.331 120.400 0.139 0.000 2.144 488 D HA -0.271 4.364 4.640 -0.008 0.000 0.199 488 D C 2.129 178.460 176.300 0.052 0.000 0.984 488 D CA 1.085 55.131 54.000 0.077 0.000 0.834 488 D CB -0.264 40.579 40.800 0.072 0.000 0.955 488 D HN 0.353 nan 8.370 nan 0.000 0.465 489 Y N 0.547 120.817 120.300 -0.050 0.000 2.200 489 Y HA -0.077 4.469 4.550 -0.007 0.000 0.290 489 Y C 1.902 177.737 175.900 -0.109 0.000 1.137 489 Y CA 1.369 59.423 58.100 -0.077 0.000 1.163 489 Y CB -0.253 38.154 38.460 -0.089 0.000 0.988 489 Y HN -0.006 nan 8.280 nan 0.000 0.518 490 L N 0.092 121.290 121.223 -0.042 0.000 2.017 490 L HA -0.246 4.089 4.340 -0.008 0.000 0.208 490 L C 2.807 179.560 176.870 -0.196 0.000 1.073 490 L CA 1.812 56.565 54.840 -0.145 0.000 0.745 490 L CB -0.649 41.304 42.059 -0.177 0.000 0.894 490 L HN 0.164 nan 8.230 nan 0.000 0.432 491 R N -0.332 120.090 120.500 -0.129 0.000 2.094 491 R HA -0.223 4.113 4.340 -0.008 0.000 0.239 491 R C 2.548 178.764 176.300 -0.141 0.000 1.137 491 R CA 2.088 58.130 56.100 -0.097 0.000 0.943 491 R CB -0.416 29.856 30.300 -0.046 0.000 0.850 491 R HN 0.226 nan 8.270 nan 0.000 0.433 492 S N -0.383 115.207 115.700 -0.183 0.000 2.359 492 S HA -0.126 4.340 4.470 -0.008 0.000 0.223 492 S C 1.969 176.381 174.600 -0.315 0.000 1.039 492 S CA 1.649 59.723 58.200 -0.211 0.000 1.042 492 S CB -0.237 62.818 63.200 -0.242 0.000 0.915 492 S HN 0.281 nan 8.310 nan 0.000 0.439 493 V N 1.926 121.521 119.914 -0.530 0.000 2.295 493 V HA -0.140 3.975 4.120 -0.008 0.000 0.246 493 V C 2.354 178.008 176.094 -0.734 0.000 1.049 493 V CA 1.836 63.729 62.300 -0.677 0.000 1.024 493 V CB -0.703 30.601 31.823 -0.865 0.000 0.648 493 V HN 0.450 nan 8.190 nan 0.000 0.447 494 L N -0.314 120.594 121.223 -0.526 0.000 2.083 494 L HA -0.193 4.142 4.340 -0.008 0.000 0.209 494 L C 2.557 179.402 176.870 -0.043 0.000 1.083 494 L CA 1.638 56.289 54.840 -0.314 0.000 0.752 494 L CB -0.692 41.312 42.059 -0.092 0.000 0.899 494 L HN 0.386 nan 8.230 nan 0.000 0.433 495 E N -0.022 120.165 120.200 -0.022 0.000 2.118 495 E HA -0.239 4.106 4.350 -0.008 0.000 0.195 495 E C 1.685 178.367 176.600 0.137 0.000 0.992 495 E CA 1.316 57.794 56.400 0.130 0.000 0.804 495 E CB -0.129 29.621 29.700 0.083 0.000 0.741 495 E HN 0.474 nan 8.360 nan 0.000 0.458 496 D N 0.047 120.464 120.400 0.029 0.000 2.144 496 D HA -0.126 4.509 4.640 -0.008 0.000 0.199 496 D C 1.627 178.075 176.300 0.246 0.000 0.984 496 D CA 0.798 54.846 54.000 0.080 0.000 0.834 496 D CB -0.161 40.656 40.800 0.028 0.000 0.955 496 D HN 0.094 nan 8.370 nan 0.000 0.465 497 F N 0.059 120.037 119.950 0.046 0.000 2.234 497 F HA -0.065 4.457 4.527 -0.008 0.000 0.299 497 F C 2.102 177.966 175.800 0.107 0.000 1.087 497 F CA 0.096 58.130 58.000 0.057 0.000 1.340 497 F CB -1.048 37.986 39.000 0.057 0.000 1.031 497 F HN -0.044 nan 8.300 nan 0.000 0.500 498 F N 1.391 121.451 119.950 0.185 0.000 2.118 498 F HA -0.120 4.402 4.527 -0.008 0.000 0.293 498 F C 2.592 178.434 175.800 0.070 0.000 1.102 498 F CA 2.031 60.094 58.000 0.104 0.000 1.247 498 F CB -1.131 37.913 39.000 0.073 0.000 1.017 498 F HN -0.040 nan 8.300 nan 0.000 0.475 499 T N -1.320 113.041 114.554 -0.321 0.000 3.007 499 T HA 0.064 4.410 4.350 -0.008 0.000 0.270 499 T C 1.927 176.512 174.700 -0.190 0.000 1.107 499 T CA 0.778 62.638 62.100 -0.401 0.000 1.118 499 T CB -0.859 67.871 68.868 -0.230 0.000 0.889 499 T HN 0.302 nan 8.240 nan 0.000 0.506 500 A N 1.470 124.247 122.820 -0.071 0.000 2.123 500 A HA 0.287 4.602 4.320 -0.008 0.000 0.214 500 A C 1.824 179.382 177.584 -0.043 0.000 1.152 500 A CA 0.917 52.934 52.037 -0.033 0.000 0.728 500 A CB -0.538 18.473 19.000 0.018 0.000 0.814 500 A HN 0.728 nan 8.150 nan 0.000 0.464 501 T N -4.126 110.402 114.554 -0.043 0.000 2.849 501 T HA 0.763 5.108 4.350 -0.008 0.000 0.272 501 T C -0.039 174.633 174.700 -0.047 0.000 1.046 501 T CA 0.587 62.674 62.100 -0.021 0.000 0.983 501 T CB 1.080 69.970 68.868 0.037 0.000 1.721 501 T HN 1.126 nan 8.240 nan 0.000 0.594 502 E N 0.000 120.200 120.200 -0.000 0.000 2.725 502 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440