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 3ac4_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 0.000 176.448 176.600 -0.253 0.000 0.988 231 K CA 0.000 56.191 56.287 -0.161 0.000 0.838 231 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 232 P HA 0.032 nan 4.420 nan 0.000 0.274 232 P C 0.906 177.754 177.300 -0.753 0.000 1.231 232 P CA -0.502 62.111 63.100 -0.811 0.000 0.790 232 P CB 0.320 30.986 31.700 -1.724 0.000 0.951 233 W N 1.996 123.058 121.300 -0.396 0.000 2.331 233 W HA -0.183 4.770 4.660 0.488 0.000 0.291 233 W C 0.975 177.490 176.519 -0.007 0.000 1.214 233 W CA 0.921 58.210 57.345 -0.092 0.000 1.228 233 W CB -1.557 27.949 29.460 0.077 0.000 1.135 233 W HN 0.522 nan 8.180 nan 0.000 0.537 234 W N 1.487 122.259 121.300 -0.880 0.000 3.204 234 W HA 0.324 5.274 4.660 0.482 0.000 0.249 234 W C 1.144 177.486 176.519 -0.295 0.000 1.322 234 W CA 0.803 57.661 57.345 -0.812 0.000 1.593 234 W CB -0.900 27.809 29.460 -1.250 0.000 1.122 234 W HN -0.040 nan 8.180 nan 0.000 0.710 235 E N -0.323 119.633 120.200 -0.407 0.000 2.603 235 E HA -0.036 4.604 4.350 0.483 0.000 0.224 235 E C -0.422 176.104 176.600 -0.122 0.000 0.896 235 E CA -0.218 56.037 56.400 -0.242 0.000 1.224 235 E CB 0.157 29.643 29.700 -0.358 0.000 1.206 235 E HN -0.003 nan 8.360 nan 0.000 0.576 236 D N 2.327 122.682 120.400 -0.074 0.000 2.371 236 D HA -0.058 4.872 4.640 0.483 0.000 0.256 236 D C 1.321 177.660 176.300 0.065 0.000 1.193 236 D CA 0.234 54.260 54.000 0.043 0.000 0.881 236 D CB 0.806 41.681 40.800 0.125 0.000 1.143 236 D HN 0.060 nan 8.370 nan 0.000 0.473 237 E N 3.560 123.755 120.200 -0.009 0.000 2.401 237 E HA -0.188 4.452 4.350 0.483 0.000 0.199 237 E C 0.894 177.344 176.600 -0.250 0.000 1.023 237 E CA 0.627 56.917 56.400 -0.184 0.000 0.859 237 E CB -0.122 29.352 29.700 -0.376 0.000 0.780 237 E HN 0.694 nan 8.360 nan 0.000 0.523 238 W N 1.699 122.998 121.300 -0.002 0.000 3.290 238 W HA 0.192 5.144 4.660 0.487 0.000 0.287 238 W C 0.357 176.909 176.519 0.056 0.000 1.288 238 W CA -0.422 56.924 57.345 0.001 0.000 1.725 238 W CB 0.352 29.808 29.460 -0.006 0.000 1.103 238 W HN 0.062 nan 8.180 nan 0.000 0.670 239 E N 1.799 122.153 120.200 0.257 0.000 2.223 239 E HA 0.235 4.875 4.350 0.483 0.000 0.282 239 E C -0.356 176.380 176.600 0.226 0.000 1.046 239 E CA 0.001 56.556 56.400 0.258 0.000 0.857 239 E CB 0.946 30.840 29.700 0.323 0.000 1.055 239 E HN -0.104 nan 8.360 nan 0.000 0.409 240 V N 2.515 122.568 119.914 0.231 0.000 2.769 240 V HA 0.757 5.166 4.120 0.483 0.000 0.312 240 V C -2.417 173.806 176.094 0.214 0.000 1.061 240 V CA -2.496 59.952 62.300 0.247 0.000 0.931 240 V CB 1.531 33.552 31.823 0.329 0.000 1.010 240 V HN 0.651 nan 8.190 nan 0.000 0.433 241 P HA 0.276 nan 4.420 nan 0.000 0.276 241 P C 0.394 177.774 177.300 0.133 0.000 1.230 241 P CA -0.293 62.886 63.100 0.130 0.000 0.776 241 P CB 1.104 32.872 31.700 0.113 0.000 0.888 242 R N 1.929 122.487 120.500 0.097 0.000 2.170 242 R HA -0.197 4.433 4.340 0.483 0.000 0.242 242 R C 1.223 177.582 176.300 0.097 0.000 1.145 242 R CA 1.671 57.848 56.100 0.129 0.000 0.984 242 R CB -0.031 30.320 30.300 0.085 0.000 0.869 242 R HN 0.448 nan 8.270 nan 0.000 0.455 243 E N -0.804 119.429 120.200 0.054 0.000 2.204 243 E HA -0.136 4.503 4.350 0.483 0.000 0.195 243 E C 1.809 178.401 176.600 -0.012 0.000 0.990 243 E CA 1.780 58.189 56.400 0.015 0.000 0.821 243 E CB -0.210 29.492 29.700 0.002 0.000 0.750 243 E HN 0.510 nan 8.360 nan 0.000 0.477 244 T N -1.439 113.117 114.554 0.003 0.000 3.007 244 T HA -0.044 4.596 4.350 0.483 0.000 0.270 244 T C 0.841 175.494 174.700 -0.077 0.000 1.107 244 T CA 0.438 62.470 62.100 -0.114 0.000 1.118 244 T CB -0.182 68.619 68.868 -0.113 0.000 0.889 244 T HN -0.035 nan 8.240 nan 0.000 0.506 245 L N 0.531 121.776 121.223 0.037 0.000 2.416 245 L HA 0.613 5.243 4.340 0.483 0.000 0.262 245 L C 0.390 177.237 176.870 -0.039 0.000 1.093 245 L CA -0.972 53.884 54.840 0.026 0.000 0.801 245 L CB 1.006 43.081 42.059 0.027 0.000 1.191 245 L HN -0.052 nan 8.230 nan 0.000 0.459 246 K N 2.767 123.131 120.400 -0.060 0.000 2.793 246 K HA 0.253 4.863 4.320 0.483 0.000 0.269 246 K C -1.661 174.889 176.600 -0.083 0.000 1.124 246 K CA -0.560 55.687 56.287 -0.066 0.000 1.074 246 K CB 0.912 33.403 32.500 -0.016 0.000 1.322 246 K HN 0.274 nan 8.250 nan 0.000 0.532 247 L N 3.441 124.533 121.223 -0.219 0.000 2.477 247 L HA 0.090 4.720 4.340 0.483 0.000 0.272 247 L C 1.384 178.234 176.870 -0.033 0.000 1.157 247 L CA 0.368 55.056 54.840 -0.253 0.000 0.889 247 L CB 0.658 42.183 42.059 -0.891 0.000 1.158 247 L HN 0.324 nan 8.230 nan 0.000 0.473 248 V N 1.389 121.422 119.914 0.198 0.000 3.013 248 V HA 0.208 4.618 4.120 0.483 0.000 0.238 248 V C 0.513 176.806 176.094 0.330 0.000 1.161 248 V CA 0.250 62.686 62.300 0.227 0.000 1.170 248 V CB 0.410 32.347 31.823 0.190 0.000 0.917 248 V HN 0.807 nan 8.190 nan 0.000 0.478 249 E N 0.697 121.102 120.200 0.341 0.000 2.263 249 E HA 0.361 5.001 4.350 0.483 0.000 0.268 249 E C -0.733 175.807 176.600 -0.100 0.000 0.884 249 E CA -0.655 55.827 56.400 0.137 0.000 0.766 249 E CB 1.893 31.625 29.700 0.053 0.000 1.196 249 E HN 0.173 nan 8.360 nan 0.000 0.416 250 R N 5.101 125.221 120.500 -0.634 0.000 2.248 250 R HA 0.206 4.836 4.340 0.483 0.000 0.328 250 R C 0.823 176.815 176.300 -0.513 0.000 1.067 250 R CA 0.048 55.450 56.100 -1.164 0.000 0.924 250 R CB 0.476 29.826 30.300 -1.583 0.000 1.013 250 R HN 0.637 nan 8.270 nan 0.000 0.454 251 L N 2.689 123.695 121.223 -0.361 0.000 2.298 251 L HA 0.298 4.927 4.340 0.483 0.000 0.209 251 L C 1.099 177.880 176.870 -0.147 0.000 1.084 251 L CA 0.377 55.119 54.840 -0.163 0.000 0.816 251 L CB 0.297 42.326 42.059 -0.051 0.000 0.967 251 L HN 0.730 nan 8.230 nan 0.000 0.460 252 G N -0.495 108.195 108.800 -0.184 0.000 2.720 252 G HA2 0.665 4.915 3.960 0.483 0.000 0.295 252 G HA3 0.665 4.915 3.960 0.483 0.000 0.295 252 G C -1.958 172.880 174.900 -0.103 0.000 1.437 252 G CA -0.023 45.012 45.100 -0.109 0.000 0.886 252 G HN 0.013 nan 8.290 nan 0.000 0.509 253 A N 0.049 122.835 122.820 -0.057 0.000 2.381 253 A HA 0.970 5.580 4.320 0.483 0.000 0.299 253 A C 0.219 177.805 177.584 0.004 0.000 1.049 253 A CA 0.139 52.166 52.037 -0.018 0.000 0.715 253 A CB 1.636 20.616 19.000 -0.034 0.000 1.222 253 A HN 1.884 nan 8.150 nan 0.000 0.428 254 G N -0.376 108.442 108.800 0.031 0.000 3.176 254 G HA2 0.443 4.693 3.960 0.483 0.000 0.272 254 G HA3 0.443 4.693 3.960 0.483 0.000 0.272 254 G C 0.450 175.323 174.900 -0.045 0.000 1.349 254 G CA 0.217 45.325 45.100 0.015 0.000 0.953 254 G HN 0.717 nan 8.290 nan 0.000 0.559 255 Q N -1.329 118.365 119.800 -0.176 0.000 2.119 255 Q HA -0.009 4.620 4.340 0.483 0.000 0.201 255 Q C 1.463 177.215 176.000 -0.414 0.000 0.972 255 Q CA 1.594 57.151 55.803 -0.410 0.000 0.847 255 Q CB -0.140 28.148 28.738 -0.750 0.000 0.903 255 Q HN 0.488 nan 8.270 nan 0.000 0.433 256 F N -1.024 118.958 119.950 0.054 0.000 2.749 256 F HA 0.390 5.188 4.527 0.451 0.000 0.300 256 F C 1.092 176.938 175.800 0.077 0.000 1.103 256 F CA 0.421 58.462 58.000 0.070 0.000 1.342 256 F CB 1.080 40.142 39.000 0.104 0.000 1.098 256 F HN 0.172 nan 8.300 nan 0.000 0.586 257 G N -0.364 108.560 108.800 0.207 0.000 2.398 257 G HA2 0.295 4.544 3.960 0.483 0.000 0.251 257 G HA3 0.295 4.544 3.960 0.483 0.000 0.251 257 G C -1.534 173.473 174.900 0.178 0.000 1.277 257 G CA -0.910 44.298 45.100 0.180 0.000 0.927 257 G HN 0.006 nan 8.290 nan 0.000 0.477 258 E N -1.597 118.741 120.200 0.229 0.000 2.416 258 E HA 0.617 5.256 4.350 0.483 0.000 0.273 258 E C -1.470 175.278 176.600 0.246 0.000 0.935 258 E CA -0.907 55.618 56.400 0.208 0.000 0.784 258 E CB 3.147 33.023 29.700 0.293 0.000 1.301 258 E HN 0.370 nan 8.360 nan 0.000 0.454 259 V N 1.548 121.518 119.914 0.093 0.000 2.483 259 V HA 0.394 4.803 4.120 0.483 0.000 0.297 259 V C -1.328 174.754 176.094 -0.019 0.000 1.027 259 V CA -0.780 61.588 62.300 0.114 0.000 0.855 259 V CB 0.648 32.510 31.823 0.066 0.000 0.995 259 V HN 0.582 nan 8.190 nan 0.000 0.424 260 W N 4.042 125.347 121.300 0.007 0.000 2.706 260 W HA 0.708 5.618 4.660 0.416 0.000 0.346 260 W C 0.036 176.538 176.519 -0.030 0.000 1.071 260 W CA -0.812 56.520 57.345 -0.021 0.000 1.206 260 W CB 1.692 31.110 29.460 -0.069 0.000 1.413 260 W HN 0.309 nan 8.180 nan 0.000 0.542 261 M N 2.676 122.384 119.600 0.180 0.000 2.209 261 M HA 0.654 5.424 4.480 0.483 0.000 0.355 261 M C -0.247 176.014 176.300 -0.066 0.000 1.171 261 M CA 0.277 55.563 55.300 -0.023 0.000 1.069 261 M CB 0.475 33.003 32.600 -0.119 0.000 1.622 261 M HN 0.668 nan 8.290 nan 0.000 0.459 262 G N 3.678 112.326 108.800 -0.253 0.000 2.870 262 G HA2 0.644 4.894 3.960 0.483 0.000 0.299 262 G HA3 0.644 4.894 3.960 0.483 0.000 0.299 262 G C -2.357 172.262 174.900 -0.468 0.000 1.324 262 G CA -0.393 44.576 45.100 -0.218 0.000 0.808 262 G HN 0.612 nan 8.290 nan 0.000 0.535 263 Y N -0.981 119.255 120.300 -0.106 0.000 2.442 263 Y HA 0.512 5.356 4.550 0.490 0.000 0.344 263 Y C -1.085 174.789 175.900 -0.044 0.000 0.976 263 Y CA -0.679 57.367 58.100 -0.090 0.000 1.040 263 Y CB 2.552 40.950 38.460 -0.102 0.000 1.228 263 Y HN 0.614 nan 8.280 nan 0.000 0.451 264 Y N 3.684 123.986 120.300 0.003 0.000 2.335 264 Y HA 0.297 5.136 4.550 0.480 0.000 0.339 264 Y C 0.344 176.292 175.900 0.080 0.000 0.987 264 Y CA -0.855 57.256 58.100 0.019 0.000 1.140 264 Y CB 0.490 38.940 38.460 -0.017 0.000 1.173 264 Y HN 0.861 nan 8.280 nan 0.000 0.486 265 N N 4.635 123.005 118.700 -0.550 0.000 2.727 265 N HA -0.273 4.756 4.740 0.483 0.000 0.249 265 N C 0.873 176.247 175.510 -0.226 0.000 1.048 265 N CA 0.501 53.294 53.050 -0.427 0.000 0.714 265 N CB -1.020 37.169 38.487 -0.495 0.000 0.959 265 N HN 1.240 nan 8.380 nan 0.000 0.544 266 G N -1.175 107.481 108.800 -0.239 0.000 2.417 266 G HA2 -0.399 3.851 3.960 0.483 0.000 0.233 266 G HA3 -0.399 3.851 3.960 0.483 0.000 0.233 266 G C 0.480 175.062 174.900 -0.529 0.000 1.103 266 G CA 0.970 45.794 45.100 -0.460 0.000 0.647 266 G HN 0.656 nan 8.290 nan 0.000 0.512 267 H N -0.235 118.862 119.070 0.045 0.000 2.657 267 H HA 0.318 5.164 4.556 0.483 0.000 0.262 267 H C 0.846 176.344 175.328 0.284 0.000 0.965 267 H CA 0.664 56.770 56.048 0.096 0.000 1.184 267 H CB 0.407 30.204 29.762 0.059 0.000 1.443 267 H HN 0.303 nan 8.280 nan 0.000 0.462 268 T N 2.578 117.358 114.554 0.377 0.000 2.738 268 T HA 0.066 4.706 4.350 0.483 0.000 0.293 268 T C 0.099 174.866 174.700 0.112 0.000 0.913 268 T CA -0.270 61.994 62.100 0.274 0.000 1.103 268 T CB 0.681 69.738 68.868 0.315 0.000 0.880 268 T HN 0.170 nan 8.240 nan 0.000 0.526 269 K N 3.635 124.007 120.400 -0.047 0.000 2.368 269 K HA 0.381 4.991 4.320 0.483 0.000 0.282 269 K C -0.058 176.331 176.600 -0.352 0.000 1.035 269 K CA -0.420 55.583 56.287 -0.474 0.000 0.973 269 K CB 0.263 32.457 32.500 -0.509 0.000 0.957 269 K HN 0.510 nan 8.250 nan 0.000 0.474 270 V N -0.178 119.475 119.914 -0.436 0.000 3.167 270 V HA 0.862 5.272 4.120 0.483 0.000 0.310 270 V C -1.231 174.788 176.094 -0.125 0.000 1.207 270 V CA -1.129 61.009 62.300 -0.270 0.000 1.059 270 V CB 1.627 33.184 31.823 -0.443 0.000 1.079 270 V HN 0.789 nan 8.190 nan 0.000 0.446 271 A N 0.956 123.797 122.820 0.035 0.000 2.318 271 A HA 0.865 5.475 4.320 0.483 0.000 0.324 271 A C -0.764 176.857 177.584 0.063 0.000 1.170 271 A CA -0.665 51.444 52.037 0.120 0.000 0.810 271 A CB 1.417 20.530 19.000 0.187 0.000 1.198 271 A HN 1.344 nan 8.150 nan 0.000 0.484 272 V N 2.833 122.793 119.914 0.076 0.000 2.448 272 V HA 0.408 4.818 4.120 0.483 0.000 0.295 272 V C 0.039 176.226 176.094 0.156 0.000 1.025 272 V CA -0.567 61.758 62.300 0.042 0.000 0.859 272 V CB 1.661 33.393 31.823 -0.152 0.000 0.988 272 V HN 0.893 nan 8.190 nan 0.000 0.431 273 K N 3.317 123.847 120.400 0.217 0.000 2.307 273 K HA 0.584 5.194 4.320 0.483 0.000 0.263 273 K C -0.177 176.717 176.600 0.491 0.000 0.973 273 K CA -0.256 56.234 56.287 0.338 0.000 0.846 273 K CB 1.258 33.948 32.500 0.316 0.000 1.100 273 K HN 0.826 nan 8.250 nan 0.000 0.438 274 S N 3.928 119.887 115.700 0.431 0.000 2.475 274 S HA 0.392 5.152 4.470 0.483 0.000 0.298 274 S C -0.588 174.068 174.600 0.094 0.000 1.119 274 S CA -1.076 57.347 58.200 0.372 0.000 1.085 274 S CB 1.325 64.811 63.200 0.476 0.000 1.028 274 S HN 0.525 nan 8.310 nan 0.000 0.489 275 L N 2.370 123.386 121.223 -0.345 0.000 2.305 275 L HA 0.445 5.075 4.340 0.483 0.000 0.281 275 L C 0.280 177.050 176.870 -0.166 0.000 1.085 275 L CA -0.149 54.413 54.840 -0.463 0.000 0.813 275 L CB 0.709 42.123 42.059 -1.075 0.000 1.157 275 L HN 0.866 nan 8.230 nan 0.000 0.436 276 K N 4.925 125.305 120.400 -0.034 0.000 2.315 276 K HA 0.071 4.681 4.320 0.483 0.000 0.291 276 K C -0.144 176.438 176.600 -0.029 0.000 1.074 276 K CA -0.203 56.081 56.287 -0.005 0.000 0.936 276 K CB 0.210 32.727 32.500 0.029 0.000 1.049 276 K HN 0.789 nan 8.250 nan 0.000 0.471 277 Q N 2.771 122.539 119.800 -0.053 0.000 2.436 277 Q HA -0.140 4.490 4.340 0.483 0.000 0.326 277 Q C 0.838 176.824 176.000 -0.023 0.000 1.079 277 Q CA 1.779 57.550 55.803 -0.054 0.000 1.049 277 Q CB 0.039 28.743 28.738 -0.055 0.000 1.047 277 Q HN 0.983 nan 8.270 nan 0.000 0.386 278 G N 1.895 110.688 108.800 -0.012 0.000 2.241 278 G HA2 -0.379 3.871 3.960 0.483 0.000 0.244 278 G HA3 -0.379 3.871 3.960 0.483 0.000 0.244 278 G C 0.871 175.791 174.900 0.033 0.000 0.998 278 G CA 0.713 45.818 45.100 0.007 0.000 0.621 278 G HN 0.955 nan 8.290 nan 0.000 0.519 279 S N -0.110 115.618 115.700 0.046 0.000 2.419 279 S HA 0.307 5.067 4.470 0.483 0.000 0.233 279 S C 1.089 175.810 174.600 0.202 0.000 1.016 279 S CA 1.852 60.105 58.200 0.089 0.000 0.974 279 S CB -0.356 62.896 63.200 0.087 0.000 0.786 279 S HN 1.837 nan 8.310 nan 0.000 0.492 280 M N -1.308 118.396 119.600 0.174 0.000 2.895 280 M HA 0.501 5.270 4.480 0.483 0.000 0.271 280 M C -0.647 175.713 176.300 0.100 0.000 1.174 280 M CA -0.760 54.644 55.300 0.173 0.000 0.816 280 M CB 1.447 34.187 32.600 0.233 0.000 1.647 280 M HN -0.124 nan 8.290 nan 0.000 0.506 281 S N 0.863 116.614 115.700 0.084 0.000 2.525 281 S HA 0.307 5.067 4.470 0.483 0.000 0.285 281 S C -1.908 172.747 174.600 0.091 0.000 1.283 281 S CA -0.788 57.453 58.200 0.067 0.000 1.072 281 S CB 0.360 63.592 63.200 0.053 0.000 0.867 281 S HN 0.583 nan 8.310 nan 0.000 0.492 282 P HA -0.079 nan 4.420 nan 0.000 0.218 282 P C 0.903 178.282 177.300 0.132 0.000 1.148 282 P CA 1.130 64.282 63.100 0.086 0.000 0.822 282 P CB 0.059 31.778 31.700 0.031 0.000 0.784 283 D N -0.564 119.888 120.400 0.087 0.000 2.117 283 D HA -0.142 4.788 4.640 0.483 0.000 0.197 283 D C 1.922 178.263 176.300 0.067 0.000 0.987 283 D CA 1.348 55.390 54.000 0.070 0.000 0.829 283 D CB -0.482 40.346 40.800 0.046 0.000 0.961 283 D HN -0.023 nan 8.370 nan 0.000 0.460 284 A N -0.468 122.394 122.820 0.070 0.000 1.898 284 A HA -0.078 4.531 4.320 0.483 0.000 0.216 284 A C 2.113 179.728 177.584 0.053 0.000 1.181 284 A CA 1.026 53.087 52.037 0.040 0.000 0.620 284 A CB -1.151 17.864 19.000 0.025 0.000 0.819 284 A HN 0.446 nan 8.150 nan 0.000 0.442 285 F N 0.572 120.505 119.950 -0.028 0.000 2.102 285 F HA -0.131 4.490 4.527 0.156 0.000 0.298 285 F C 1.858 177.651 175.800 -0.012 0.000 1.105 285 F CA 1.798 59.787 58.000 -0.019 0.000 1.239 285 F CB -0.166 38.839 39.000 0.009 0.000 0.991 285 F HN 0.124 nan 8.300 nan 0.000 0.474 286 L N -0.236 121.078 121.223 0.151 0.000 2.291 286 L HA -0.090 4.540 4.340 0.483 0.000 0.214 286 L C 2.666 179.499 176.870 -0.060 0.000 1.120 286 L CA 0.717 55.584 54.840 0.045 0.000 0.799 286 L CB -1.004 41.129 42.059 0.123 0.000 0.925 286 L HN 0.252 nan 8.230 nan 0.000 0.446 287 A N -0.028 122.760 122.820 -0.054 0.000 2.024 287 A HA -0.268 4.342 4.320 0.483 0.000 0.220 287 A C 2.253 179.771 177.584 -0.110 0.000 1.164 287 A CA 1.883 53.880 52.037 -0.067 0.000 0.643 287 A CB -0.391 18.581 19.000 -0.047 0.000 0.806 287 A HN 0.508 nan 8.150 nan 0.000 0.451 288 E N -0.170 119.933 120.200 -0.162 0.000 2.028 288 E HA -0.089 4.551 4.350 0.483 0.000 0.191 288 E C 2.238 178.724 176.600 -0.191 0.000 0.988 288 E CA 0.948 57.245 56.400 -0.172 0.000 0.799 288 E CB -0.270 29.290 29.700 -0.233 0.000 0.755 288 E HN 0.532 nan 8.360 nan 0.000 0.447 289 A N 1.634 124.325 122.820 -0.215 0.000 1.865 289 A HA -0.256 4.354 4.320 0.483 0.000 0.217 289 A C 1.969 179.378 177.584 -0.291 0.000 1.191 289 A CA 1.841 53.734 52.037 -0.239 0.000 0.623 289 A CB -0.931 17.962 19.000 -0.179 0.000 0.826 289 A HN 0.308 nan 8.150 nan 0.000 0.444 290 N N -0.267 118.305 118.700 -0.213 0.000 2.184 290 N HA -0.188 4.842 4.740 0.483 0.000 0.190 290 N C 1.613 176.993 175.510 -0.216 0.000 1.011 290 N CA 1.631 54.562 53.050 -0.198 0.000 0.867 290 N CB -0.543 37.879 38.487 -0.108 0.000 0.993 290 N HN 0.584 nan 8.380 nan 0.000 0.433 291 L N 0.370 121.470 121.223 -0.205 0.000 2.072 291 L HA 0.022 4.652 4.340 0.483 0.000 0.205 291 L C 2.159 178.799 176.870 -0.382 0.000 1.079 291 L CA 0.800 55.510 54.840 -0.217 0.000 0.752 291 L CB -0.087 41.883 42.059 -0.147 0.000 0.906 291 L HN 0.083 nan 8.230 nan 0.000 0.436 292 M N -0.712 118.629 119.600 -0.432 0.000 2.279 292 M HA -0.206 4.563 4.480 0.483 0.000 0.264 292 M C 1.953 177.948 176.300 -0.510 0.000 1.062 292 M CA 1.479 56.455 55.300 -0.539 0.000 1.099 292 M CB -0.256 32.075 32.600 -0.448 0.000 1.394 292 M HN 0.138 nan 8.290 nan 0.000 0.426 293 K N -0.001 120.057 120.400 -0.571 0.000 2.280 293 K HA -0.141 4.469 4.320 0.483 0.000 0.202 293 K C 1.901 178.316 176.600 -0.309 0.000 1.047 293 K CA 0.829 56.718 56.287 -0.662 0.000 0.942 293 K CB -0.028 32.024 32.500 -0.747 0.000 0.739 293 K HN 0.396 nan 8.250 nan 0.000 0.457 294 Q N -0.103 119.528 119.800 -0.282 0.000 2.376 294 Q HA 0.124 4.753 4.340 0.483 0.000 0.206 294 Q C 0.541 176.409 176.000 -0.220 0.000 0.921 294 Q CA 0.540 56.233 55.803 -0.184 0.000 0.911 294 Q CB 0.622 29.276 28.738 -0.139 0.000 1.032 294 Q HN 0.283 nan 8.270 nan 0.000 0.510 295 L N 2.442 123.459 121.223 -0.343 0.000 2.426 295 L HA 0.308 4.938 4.340 0.483 0.000 0.255 295 L C -0.538 176.280 176.870 -0.086 0.000 1.080 295 L CA -0.125 54.566 54.840 -0.249 0.000 0.960 295 L CB 0.628 42.345 42.059 -0.570 0.000 1.326 295 L HN -0.114 nan 8.230 nan 0.000 0.441 296 Q N 2.554 122.403 119.800 0.083 0.000 2.325 296 Q HA 0.492 5.121 4.340 0.483 0.000 0.262 296 Q C -0.843 175.115 176.000 -0.071 0.000 0.968 296 Q CA -0.381 55.432 55.803 0.016 0.000 0.877 296 Q CB 2.318 31.076 28.738 0.032 0.000 1.253 296 Q HN 0.369 nan 8.270 nan 0.000 0.448 297 H N 1.000 119.902 119.070 -0.280 0.000 3.037 297 H HA 0.089 4.933 4.556 0.481 0.000 0.336 297 H C -0.163 175.017 175.328 -0.248 0.000 1.323 297 H CA -0.379 55.377 56.048 -0.487 0.000 1.159 297 H CB 1.698 30.889 29.762 -0.951 0.000 1.882 297 H HN 0.603 nan 8.280 nan 0.000 0.535 298 Q N 0.998 120.384 119.800 -0.689 0.000 2.224 298 Q HA -0.004 4.626 4.340 0.483 0.000 0.203 298 Q C 1.195 177.158 176.000 -0.063 0.000 0.970 298 Q CA 0.898 56.509 55.803 -0.320 0.000 0.865 298 Q CB 0.275 28.793 28.738 -0.366 0.000 0.922 298 Q HN 0.415 nan 8.270 nan 0.000 0.445 299 R N 0.025 120.643 120.500 0.197 0.000 2.334 299 R HA 0.167 4.797 4.340 0.483 0.000 0.220 299 R C -0.232 176.155 176.300 0.145 0.000 0.917 299 R CA -0.000 56.204 56.100 0.174 0.000 1.073 299 R CB 0.248 30.659 30.300 0.185 0.000 1.056 299 R HN 0.041 nan 8.270 nan 0.000 0.506 300 L N 0.301 121.619 121.223 0.158 0.000 2.341 300 L HA 0.295 4.925 4.340 0.483 0.000 0.278 300 L C 0.036 176.995 176.870 0.149 0.000 1.005 300 L CA -0.908 54.053 54.840 0.201 0.000 0.818 300 L CB 1.933 44.127 42.059 0.225 0.000 1.259 300 L HN -0.284 nan 8.230 nan 0.000 0.418 301 V N 3.931 123.967 119.914 0.203 0.000 2.720 301 V HA 0.047 4.457 4.120 0.483 0.000 0.307 301 V C 0.706 176.868 176.094 0.113 0.000 1.071 301 V CA 0.080 62.469 62.300 0.148 0.000 1.199 301 V CB 0.227 32.147 31.823 0.163 0.000 0.900 301 V HN 0.625 nan 8.190 nan 0.000 0.494 302 R N 4.241 124.789 120.500 0.079 0.000 2.338 302 R HA 0.366 4.996 4.340 0.483 0.000 0.317 302 R C -0.741 175.610 176.300 0.085 0.000 0.968 302 R CA -1.002 55.131 56.100 0.055 0.000 0.849 302 R CB 1.366 31.703 30.300 0.061 0.000 1.128 302 R HN 0.613 nan 8.270 nan 0.000 0.448 303 L N 4.932 126.165 121.223 0.016 0.000 2.513 303 L HA -0.028 4.601 4.340 0.483 0.000 0.272 303 L C 0.106 177.112 176.870 0.226 0.000 1.187 303 L CA 0.716 55.567 54.840 0.019 0.000 0.895 303 L CB 0.339 42.232 42.059 -0.277 0.000 1.147 303 L HN 0.698 nan 8.230 nan 0.000 0.483 304 Y N 5.079 125.460 120.300 0.135 0.000 2.396 304 Y HA 0.584 5.423 4.550 0.482 0.000 0.292 304 Y C 0.805 176.848 175.900 0.238 0.000 1.128 304 Y CA 0.679 58.866 58.100 0.145 0.000 1.194 304 Y CB 0.459 38.942 38.460 0.039 0.000 1.124 304 Y HN 0.803 nan 8.280 nan 0.000 0.543 305 A N -0.823 122.264 122.820 0.445 0.000 2.402 305 A HA 0.513 5.123 4.320 0.483 0.000 0.295 305 A C -1.826 175.936 177.584 0.297 0.000 1.001 305 A CA -0.250 52.035 52.037 0.414 0.000 0.592 305 A CB -0.162 19.014 19.000 0.293 0.000 1.404 305 A HN 0.429 nan 8.150 nan 0.000 0.493 306 V N -2.428 117.654 119.914 0.280 0.000 3.040 306 V HA 0.934 5.343 4.120 0.483 0.000 0.312 306 V C -0.840 175.393 176.094 0.230 0.000 1.115 306 V CA -0.874 61.570 62.300 0.240 0.000 0.998 306 V CB 1.675 33.612 31.823 0.189 0.000 1.042 306 V HN 1.329 nan 8.190 nan 0.000 0.433 307 V N 2.217 122.259 119.914 0.212 0.000 2.380 307 V HA 0.373 4.783 4.120 0.483 0.000 0.286 307 V C 1.088 177.186 176.094 0.006 0.000 1.015 307 V CA 0.474 62.838 62.300 0.108 0.000 0.834 307 V CB 1.336 33.230 31.823 0.117 0.000 1.009 307 V HN 1.150 nan 8.190 nan 0.000 0.428 308 T N 0.427 114.963 114.554 -0.030 0.000 3.169 308 T HA 0.080 4.719 4.350 0.483 0.000 0.250 308 T C 0.518 175.132 174.700 -0.145 0.000 1.111 308 T CA -0.003 62.066 62.100 -0.051 0.000 1.010 308 T CB -0.083 68.791 68.868 0.010 0.000 0.984 308 T HN 0.735 nan 8.240 nan 0.000 0.537 309 Q N 0.879 120.553 119.800 -0.210 0.000 2.214 309 Q HA 0.366 4.996 4.340 0.483 0.000 0.251 309 Q C -1.016 174.847 176.000 -0.228 0.000 0.936 309 Q CA -0.875 54.797 55.803 -0.218 0.000 0.894 309 Q CB 1.176 29.768 28.738 -0.244 0.000 1.252 309 Q HN 0.364 nan 8.270 nan 0.000 0.448 310 E N 2.449 122.532 120.200 -0.195 0.000 2.289 310 E HA 0.241 4.881 4.350 0.483 0.000 0.278 310 E C -2.151 174.309 176.600 -0.234 0.000 1.032 310 E CA -1.835 54.438 56.400 -0.212 0.000 0.854 310 E CB 0.425 30.036 29.700 -0.147 0.000 1.046 310 E HN 0.505 nan 8.360 nan 0.000 0.409 311 P HA 0.124 nan 4.420 nan 0.000 0.276 311 P C -0.333 176.623 177.300 -0.573 0.000 1.235 311 P CA -0.088 62.789 63.100 -0.372 0.000 0.772 311 P CB 0.444 31.957 31.700 -0.313 0.000 0.871 312 I N 3.308 123.630 120.570 -0.413 0.000 2.648 312 I HA 0.047 4.507 4.170 0.483 0.000 0.284 312 I C 0.013 176.016 176.117 -0.190 0.000 1.153 312 I CA 0.192 61.306 61.300 -0.310 0.000 1.426 312 I CB -0.033 37.827 38.000 -0.232 0.000 1.381 312 I HN 0.277 nan 8.210 nan 0.000 0.571 313 Y N 5.781 126.133 120.300 0.087 0.000 2.429 313 Y HA 0.572 5.384 4.550 0.435 0.000 0.342 313 Y C 0.027 176.092 175.900 0.275 0.000 1.004 313 Y CA -1.329 56.874 58.100 0.172 0.000 1.075 313 Y CB 1.571 40.093 38.460 0.104 0.000 1.214 313 Y HN 0.309 nan 8.280 nan 0.000 0.455 314 I N 5.080 125.943 120.570 0.487 0.000 2.437 314 I HA 0.311 4.771 4.170 0.483 0.000 0.279 314 I C -1.098 175.140 176.117 0.201 0.000 1.028 314 I CA -0.540 60.927 61.300 0.278 0.000 1.142 314 I CB 0.724 38.795 38.000 0.118 0.000 1.266 314 I HN 0.363 nan 8.210 nan 0.000 0.461 315 I N 6.162 126.846 120.570 0.191 0.000 2.365 315 I HA 0.395 4.855 4.170 0.483 0.000 0.291 315 I C 0.654 176.875 176.117 0.174 0.000 1.004 315 I CA 0.136 61.525 61.300 0.147 0.000 1.311 315 I CB 1.509 39.598 38.000 0.148 0.000 1.401 315 I HN 0.533 nan 8.210 nan 0.000 0.491 316 T N 0.844 115.472 114.554 0.124 0.000 2.865 316 T HA 0.471 5.110 4.350 0.483 0.000 0.294 316 T C -0.431 174.347 174.700 0.130 0.000 1.119 316 T CA -1.053 61.139 62.100 0.153 0.000 1.007 316 T CB 1.257 70.190 68.868 0.108 0.000 1.225 316 T HN 0.598 nan 8.240 nan 0.000 0.515 317 E N 0.246 120.546 120.200 0.165 0.000 2.502 317 E HA 0.007 4.647 4.350 0.483 0.000 0.261 317 E C -1.277 175.391 176.600 0.113 0.000 0.974 317 E CA -0.251 56.237 56.400 0.147 0.000 0.936 317 E CB 0.231 30.007 29.700 0.126 0.000 0.926 317 E HN 0.599 nan 8.360 nan 0.000 0.459 318 Y N 5.270 125.557 120.300 -0.022 0.000 2.327 318 Y HA 0.200 5.032 4.550 0.470 0.000 0.336 318 Y C -0.520 175.360 175.900 -0.033 0.000 1.035 318 Y CA -0.699 57.374 58.100 -0.046 0.000 1.165 318 Y CB 0.743 39.150 38.460 -0.089 0.000 1.181 318 Y HN 0.423 nan 8.280 nan 0.000 0.494 319 M N 5.677 124.885 119.600 -0.653 0.000 2.072 319 M HA 0.161 4.931 4.480 0.483 0.000 0.331 319 M C 0.834 176.723 176.300 -0.685 0.000 1.004 319 M CA -0.525 54.485 55.300 -0.483 0.000 0.952 319 M CB 1.126 33.548 32.600 -0.297 0.000 1.511 319 M HN 0.794 nan 8.290 nan 0.000 0.422 320 E N 2.691 122.652 120.200 -0.397 0.000 2.160 320 E HA -0.130 4.509 4.350 0.483 0.000 0.195 320 E C 0.800 177.296 176.600 -0.174 0.000 0.991 320 E CA 1.601 57.880 56.400 -0.201 0.000 0.810 320 E CB 0.293 29.997 29.700 0.006 0.000 0.742 320 E HN 0.536 nan 8.360 nan 0.000 0.466 321 N N -0.036 118.524 118.700 -0.233 0.000 2.235 321 N HA 0.140 5.170 4.740 0.483 0.000 0.209 321 N C 0.282 175.704 175.510 -0.146 0.000 1.122 321 N CA 0.707 53.632 53.050 -0.208 0.000 0.845 321 N CB 0.686 38.861 38.487 -0.521 0.000 1.004 321 N HN 0.260 nan 8.380 nan 0.000 0.499 322 G N 1.030 109.725 108.800 -0.175 0.000 2.601 322 G HA2 -0.310 3.939 3.960 0.483 0.000 0.261 322 G HA3 -0.310 3.939 3.960 0.483 0.000 0.261 322 G C -0.039 174.813 174.900 -0.080 0.000 1.289 322 G CA 0.077 45.108 45.100 -0.114 0.000 0.920 322 G HN 0.454 nan 8.290 nan 0.000 0.571 323 S N -0.545 115.138 115.700 -0.028 0.000 2.576 323 S HA 0.419 5.179 4.470 0.483 0.000 0.276 323 S C 1.503 176.132 174.600 0.049 0.000 1.339 323 S CA 0.298 58.492 58.200 -0.010 0.000 1.039 323 S CB 1.622 64.819 63.200 -0.005 0.000 0.902 323 S HN 1.808 nan 8.310 nan 0.000 0.516 324 L N 3.905 125.155 121.223 0.045 0.000 1.989 324 L HA -0.055 4.574 4.340 0.483 0.000 0.211 324 L C 2.560 179.512 176.870 0.136 0.000 1.071 324 L CA 1.915 56.821 54.840 0.110 0.000 0.749 324 L CB -1.071 41.027 42.059 0.065 0.000 0.890 324 L HN 0.764 nan 8.230 nan 0.000 0.431 325 V N -0.204 119.763 119.914 0.089 0.000 2.439 325 V HA -0.336 4.074 4.120 0.483 0.000 0.253 325 V C 2.069 178.219 176.094 0.093 0.000 1.074 325 V CA 2.467 64.822 62.300 0.091 0.000 1.076 325 V CB -0.503 31.366 31.823 0.078 0.000 0.664 325 V HN 0.595 nan 8.190 nan 0.000 0.461 326 D N -1.149 119.308 120.400 0.096 0.000 2.162 326 D HA -0.077 4.853 4.640 0.483 0.000 0.205 326 D C 1.772 178.145 176.300 0.122 0.000 0.964 326 D CA 1.106 55.160 54.000 0.090 0.000 0.847 326 D CB -0.344 40.501 40.800 0.076 0.000 0.988 326 D HN 0.522 nan 8.370 nan 0.000 0.480 327 F N 1.774 121.733 119.950 0.016 0.000 2.161 327 F HA -0.122 4.695 4.527 0.483 0.000 0.300 327 F C 1.936 177.765 175.800 0.049 0.000 1.089 327 F CA 1.083 59.096 58.000 0.020 0.000 1.282 327 F CB -0.332 38.673 39.000 0.008 0.000 1.010 327 F HN -0.111 nan 8.300 nan 0.000 0.485 328 L N -0.198 121.025 121.223 0.000 0.000 2.456 328 L HA -0.175 4.455 4.340 0.483 0.000 0.224 328 L C 1.877 178.735 176.870 -0.020 0.000 1.148 328 L CA 1.178 56.017 54.840 -0.001 0.000 0.825 328 L CB -0.537 41.599 42.059 0.130 0.000 0.937 328 L HN 0.134 nan 8.230 nan 0.000 0.450 329 K N -0.782 119.586 120.400 -0.054 0.000 2.367 329 K HA 0.055 4.664 4.320 0.483 0.000 0.194 329 K C 0.924 177.461 176.600 -0.105 0.000 1.027 329 K CA 0.092 56.343 56.287 -0.059 0.000 1.075 329 K CB 0.318 32.813 32.500 -0.008 0.000 0.845 329 K HN 0.309 nan 8.250 nan 0.000 0.529 330 T N -0.830 113.627 114.554 -0.161 0.000 2.849 330 T HA 0.134 4.774 4.350 0.483 0.000 0.284 330 T C -1.778 172.814 174.700 -0.180 0.000 1.004 330 T CA -1.738 60.273 62.100 -0.147 0.000 1.021 330 T CB 1.079 69.861 68.868 -0.143 0.000 1.013 330 T HN -0.214 nan 8.240 nan 0.000 0.527 331 P HA -0.116 nan 4.420 nan 0.000 0.216 331 P C 1.780 179.003 177.300 -0.128 0.000 1.153 331 P CA 1.083 64.118 63.100 -0.107 0.000 0.858 331 P CB -0.180 31.485 31.700 -0.058 0.000 0.789 332 S N -0.098 115.523 115.700 -0.132 0.000 2.351 332 S HA -0.126 4.634 4.470 0.483 0.000 0.220 332 S C 2.306 176.741 174.600 -0.275 0.000 1.035 332 S CA 1.867 59.989 58.200 -0.130 0.000 1.031 332 S CB -1.468 61.719 63.200 -0.021 0.000 0.928 332 S HN 0.314 nan 8.310 nan 0.000 0.433 333 G N 1.486 109.910 108.800 -0.627 0.000 2.440 333 G HA2 -0.191 4.058 3.960 0.483 0.000 0.218 333 G HA3 -0.191 4.058 3.960 0.483 0.000 0.218 333 G C 1.353 176.120 174.900 -0.220 0.000 1.154 333 G CA 0.884 45.592 45.100 -0.654 0.000 0.767 333 G HN 0.499 nan 8.290 nan 0.000 0.552 334 I N 0.084 120.497 120.570 -0.262 0.000 2.264 334 I HA -0.178 4.281 4.170 0.483 0.000 0.248 334 I C 2.625 178.632 176.117 -0.183 0.000 1.111 334 I CA 1.320 62.421 61.300 -0.330 0.000 1.382 334 I CB -0.104 37.727 38.000 -0.282 0.000 1.060 334 I HN 0.094 nan 8.210 nan 0.000 0.418 335 K N 0.495 120.833 120.400 -0.103 0.000 2.504 335 K HA 0.100 4.710 4.320 0.483 0.000 0.195 335 K C 0.360 176.971 176.600 0.018 0.000 1.036 335 K CA 0.201 56.465 56.287 -0.038 0.000 0.984 335 K CB -0.086 32.397 32.500 -0.028 0.000 0.788 335 K HN 0.219 nan 8.250 nan 0.000 0.488 336 L N 2.403 123.657 121.223 0.052 0.000 2.499 336 L HA -0.000 4.629 4.340 0.483 0.000 0.273 336 L C 0.820 177.753 176.870 0.106 0.000 1.195 336 L CA -0.190 54.706 54.840 0.094 0.000 0.882 336 L CB 0.164 42.293 42.059 0.117 0.000 1.133 336 L HN 0.266 nan 8.230 nan 0.000 0.483 337 T N -0.347 114.259 114.554 0.086 0.000 2.766 337 T HA 0.084 4.723 4.350 0.483 0.000 0.295 337 T C 1.127 175.872 174.700 0.075 0.000 1.024 337 T CA -0.701 61.444 62.100 0.077 0.000 1.018 337 T CB 1.276 70.187 68.868 0.071 0.000 1.002 337 T HN 0.459 nan 8.240 nan 0.000 0.532 338 I N 1.311 121.917 120.570 0.059 0.000 2.361 338 I HA -0.152 4.308 4.170 0.483 0.000 0.251 338 I C 2.371 178.540 176.117 0.088 0.000 1.133 338 I CA 1.222 62.551 61.300 0.047 0.000 1.413 338 I CB -0.890 37.125 38.000 0.024 0.000 1.073 338 I HN 0.847 nan 8.210 nan 0.000 0.424 339 N N 0.586 119.357 118.700 0.119 0.000 2.036 339 N HA -0.307 4.723 4.740 0.483 0.000 0.195 339 N C 1.995 177.664 175.510 0.265 0.000 1.037 339 N CA 1.803 54.985 53.050 0.219 0.000 0.855 339 N CB -0.090 38.510 38.487 0.188 0.000 1.033 339 N HN 0.211 nan 8.380 nan 0.000 0.423 340 K N 1.036 121.535 120.400 0.165 0.000 2.155 340 K HA 0.078 4.688 4.320 0.483 0.000 0.203 340 K C 2.178 178.799 176.600 0.036 0.000 1.052 340 K CA 0.589 56.932 56.287 0.093 0.000 0.948 340 K CB -0.253 32.307 32.500 0.100 0.000 0.728 340 K HN 0.231 nan 8.250 nan 0.000 0.448 341 L N 0.082 121.331 121.223 0.043 0.000 2.056 341 L HA -0.137 4.493 4.340 0.483 0.000 0.207 341 L C 2.183 179.056 176.870 0.004 0.000 1.078 341 L CA 1.047 55.887 54.840 0.001 0.000 0.749 341 L CB -0.374 41.661 42.059 -0.040 0.000 0.901 341 L HN 0.156 nan 8.230 nan 0.000 0.433 342 L N -0.539 120.715 121.223 0.051 0.000 2.056 342 L HA -0.213 4.417 4.340 0.483 0.000 0.207 342 L C 2.342 179.207 176.870 -0.008 0.000 1.078 342 L CA 1.068 55.960 54.840 0.086 0.000 0.749 342 L CB -0.601 41.579 42.059 0.203 0.000 0.901 342 L HN 0.302 nan 8.230 nan 0.000 0.433 343 D N 0.672 120.976 120.400 -0.160 0.000 2.127 343 D HA -0.267 4.663 4.640 0.483 0.000 0.190 343 D C 2.237 178.382 176.300 -0.259 0.000 1.000 343 D CA 1.976 55.651 54.000 -0.540 0.000 0.839 343 D CB -0.073 40.283 40.800 -0.741 0.000 0.955 343 D HN 0.187 nan 8.370 nan 0.000 0.446 344 M N 0.019 119.539 119.600 -0.134 0.000 2.117 344 M HA -0.104 4.666 4.480 0.483 0.000 0.262 344 M C 2.459 178.751 176.300 -0.013 0.000 1.065 344 M CA 1.583 56.845 55.300 -0.063 0.000 1.114 344 M CB -0.361 32.228 32.600 -0.019 0.000 1.361 344 M HN 0.107 nan 8.290 nan 0.000 0.408 345 A N 0.601 123.425 122.820 0.007 0.000 1.940 345 A HA -0.080 4.529 4.320 0.483 0.000 0.219 345 A C 2.376 180.069 177.584 0.182 0.000 1.176 345 A CA 1.998 54.085 52.037 0.083 0.000 0.631 345 A CB -0.854 18.178 19.000 0.055 0.000 0.814 345 A HN 0.526 nan 8.150 nan 0.000 0.446 346 A N -0.867 121.995 122.820 0.070 0.000 2.014 346 A HA -0.111 4.499 4.320 0.483 0.000 0.218 346 A C 2.066 179.662 177.584 0.020 0.000 1.163 346 A CA 1.362 53.425 52.037 0.043 0.000 0.652 346 A CB -0.386 18.601 19.000 -0.022 0.000 0.808 346 A HN 0.678 nan 8.150 nan 0.000 0.449 347 Q N -0.462 119.337 119.800 -0.001 0.000 2.123 347 Q HA -0.008 4.622 4.340 0.483 0.000 0.199 347 Q C 1.899 177.910 176.000 0.020 0.000 0.966 347 Q CA 1.258 57.058 55.803 -0.006 0.000 0.845 347 Q CB -0.274 28.445 28.738 -0.032 0.000 0.907 347 Q HN 0.729 nan 8.270 nan 0.000 0.439 348 I N 1.001 121.612 120.570 0.067 0.000 2.179 348 I HA -0.256 4.204 4.170 0.483 0.000 0.242 348 I C 2.471 178.605 176.117 0.029 0.000 1.088 348 I CA 1.060 62.415 61.300 0.092 0.000 1.357 348 I CB -0.438 37.691 38.000 0.215 0.000 1.051 348 I HN 0.132 nan 8.210 nan 0.000 0.409 349 A N 0.252 123.108 122.820 0.059 0.000 1.972 349 A HA -0.267 4.343 4.320 0.483 0.000 0.219 349 A C 2.346 179.841 177.584 -0.148 0.000 1.169 349 A CA 1.963 53.884 52.037 -0.194 0.000 0.635 349 A CB -0.655 18.224 19.000 -0.201 0.000 0.810 349 A HN 0.547 nan 8.150 nan 0.000 0.446 350 E N -0.415 119.745 120.200 -0.068 0.000 2.106 350 E HA -0.084 4.555 4.350 0.483 0.000 0.192 350 E C 2.034 178.573 176.600 -0.102 0.000 0.984 350 E CA 0.948 57.316 56.400 -0.052 0.000 0.806 350 E CB -0.418 29.279 29.700 -0.005 0.000 0.750 350 E HN 0.493 nan 8.360 nan 0.000 0.458 351 G N 1.083 109.822 108.800 -0.102 0.000 2.418 351 G HA2 -0.224 4.026 3.960 0.483 0.000 0.217 351 G HA3 -0.224 4.026 3.960 0.483 0.000 0.217 351 G C 1.517 176.321 174.900 -0.159 0.000 1.158 351 G CA 0.761 45.795 45.100 -0.110 0.000 0.771 351 G HN 0.187 nan 8.290 nan 0.000 0.545 352 M N 1.121 120.516 119.600 -0.342 0.000 2.394 352 M HA 0.160 4.930 4.480 0.483 0.000 0.264 352 M C 2.852 178.901 176.300 -0.418 0.000 1.073 352 M CA 0.792 55.712 55.300 -0.633 0.000 1.111 352 M CB -0.898 30.693 32.600 -1.682 0.000 1.401 352 M HN 0.325 nan 8.290 nan 0.000 0.448 353 A N -0.480 122.219 122.820 -0.201 0.000 1.929 353 A HA -0.155 4.455 4.320 0.483 0.000 0.216 353 A C 2.037 179.622 177.584 0.001 0.000 1.176 353 A CA 0.946 52.974 52.037 -0.015 0.000 0.628 353 A CB -0.841 18.171 19.000 0.020 0.000 0.816 353 A HN 0.408 nan 8.150 nan 0.000 0.444 354 F N 0.779 120.603 119.950 -0.211 0.000 2.146 354 F HA -0.091 4.724 4.527 0.480 0.000 0.298 354 F C 1.908 177.644 175.800 -0.106 0.000 1.096 354 F CA 1.366 59.234 58.000 -0.220 0.000 1.275 354 F CB -0.246 38.452 39.000 -0.504 0.000 1.008 354 F HN 0.172 nan 8.300 nan 0.000 0.480 355 I N 0.404 120.894 120.570 -0.134 0.000 2.142 355 I HA -0.315 4.144 4.170 0.483 0.000 0.240 355 I C 2.510 178.592 176.117 -0.058 0.000 1.078 355 I CA 1.918 63.149 61.300 -0.116 0.000 1.343 355 I CB -0.775 37.236 38.000 0.018 0.000 1.046 355 I HN 0.256 nan 8.210 nan 0.000 0.405 356 E N 1.563 121.753 120.200 -0.017 0.000 2.065 356 E HA -0.352 4.288 4.350 0.483 0.000 0.201 356 E C 2.030 178.634 176.600 0.006 0.000 1.016 356 E CA 2.349 58.786 56.400 0.063 0.000 0.818 356 E CB -0.169 29.623 29.700 0.153 0.000 0.749 356 E HN 0.656 nan 8.360 nan 0.000 0.453 357 E N -0.428 119.744 120.200 -0.047 0.000 2.152 357 E HA -0.159 4.481 4.350 0.483 0.000 0.192 357 E C 1.932 178.471 176.600 -0.102 0.000 0.983 357 E CA 0.549 56.915 56.400 -0.057 0.000 0.818 357 E CB -0.027 29.649 29.700 -0.040 0.000 0.758 357 E HN 0.072 nan 8.360 nan 0.000 0.467 358 R N 0.644 121.022 120.500 -0.203 0.000 2.339 358 R HA 0.032 4.662 4.340 0.483 0.000 0.199 358 R C 0.006 176.299 176.300 -0.013 0.000 1.018 358 R CA 0.560 56.562 56.100 -0.164 0.000 1.036 358 R CB -0.827 29.258 30.300 -0.360 0.000 0.899 358 R HN 0.292 nan 8.270 nan 0.000 0.473 359 N N -1.115 117.568 118.700 -0.028 0.000 2.862 359 N HA -0.195 4.835 4.740 0.483 0.000 0.248 359 N C -1.331 174.081 175.510 -0.162 0.000 1.116 359 N CA 0.701 53.705 53.050 -0.077 0.000 0.727 359 N CB -1.844 36.568 38.487 -0.124 0.000 1.083 359 N HN 0.253 nan 8.380 nan 0.000 0.555 360 Y N 0.159 120.419 120.300 -0.067 0.000 2.487 360 Y HA 0.691 5.531 4.550 0.484 0.000 0.337 360 Y C 1.188 177.099 175.900 0.019 0.000 1.076 360 Y CA -1.003 57.076 58.100 -0.034 0.000 1.115 360 Y CB 1.230 39.660 38.460 -0.050 0.000 1.235 360 Y HN 0.092 nan 8.280 nan 0.000 0.468 361 I N -1.130 119.554 120.570 0.190 0.000 2.797 361 I HA 0.416 4.876 4.170 0.483 0.000 0.307 361 I C 0.179 176.407 176.117 0.184 0.000 1.033 361 I CA -0.746 60.661 61.300 0.179 0.000 1.071 361 I CB 2.248 40.328 38.000 0.133 0.000 1.255 361 I HN 0.681 nan 8.210 nan 0.000 0.445 362 H N 3.744 122.868 119.070 0.089 0.000 2.406 362 H HA 0.258 5.103 4.556 0.482 0.000 0.304 362 H C 0.699 176.005 175.328 -0.037 0.000 1.042 362 H CA 1.020 57.087 56.048 0.031 0.000 1.360 362 H CB 0.634 30.390 29.762 -0.010 0.000 1.448 362 H HN 0.786 nan 8.280 nan 0.000 0.553 363 R N -0.330 120.269 120.500 0.166 0.000 3.922 363 R HA -0.166 4.464 4.340 0.483 0.000 0.447 363 R C -0.591 175.758 176.300 0.081 0.000 1.035 363 R CA 1.229 57.314 56.100 -0.024 0.000 1.289 363 R CB -1.481 28.542 30.300 -0.462 0.000 1.906 363 R HN 0.321 nan 8.270 nan 0.000 0.540 364 D N 0.131 120.723 120.400 0.320 0.000 2.914 364 D HA 0.144 5.074 4.640 0.483 0.000 0.349 364 D C -1.171 175.234 176.300 0.175 0.000 1.540 364 D CA -0.350 53.789 54.000 0.232 0.000 0.778 364 D CB 0.344 41.217 40.800 0.122 0.000 1.213 364 D HN -0.025 nan 8.370 nan 0.000 0.451 365 L N 2.525 123.815 121.223 0.111 0.000 2.361 365 L HA 0.494 5.123 4.340 0.483 0.000 0.278 365 L C -0.006 176.916 176.870 0.086 0.000 1.113 365 L CA 0.565 55.367 54.840 -0.063 0.000 0.849 365 L CB -0.097 41.983 42.059 0.035 0.000 1.155 365 L HN 0.282 nan 8.230 nan 0.000 0.452 366 R N 3.484 123.983 120.500 -0.002 0.000 2.739 366 R HA 0.515 5.145 4.340 0.483 0.000 0.266 366 R C 0.104 176.411 176.300 0.012 0.000 1.044 366 R CA -0.269 55.858 56.100 0.046 0.000 0.885 366 R CB 0.099 30.175 30.300 -0.374 0.000 1.260 366 R HN 0.406 nan 8.270 nan 0.000 0.477 367 A N 1.670 124.557 122.820 0.112 0.000 1.971 367 A HA -0.261 4.349 4.320 0.483 0.000 0.222 367 A C 2.189 179.780 177.584 0.011 0.000 1.182 367 A CA 2.711 54.789 52.037 0.068 0.000 0.649 367 A CB -0.911 18.160 19.000 0.119 0.000 0.818 367 A HN 0.940 nan 8.150 nan 0.000 0.458 368 A N -0.415 122.386 122.820 -0.032 0.000 1.972 368 A HA -0.139 4.471 4.320 0.483 0.000 0.219 368 A C 1.424 178.969 177.584 -0.065 0.000 1.169 368 A CA 1.603 53.606 52.037 -0.057 0.000 0.635 368 A CB -0.395 18.538 19.000 -0.111 0.000 0.810 368 A HN 0.524 nan 8.150 nan 0.000 0.446 369 N N 0.102 118.751 118.700 -0.086 0.000 2.378 369 N HA 0.226 5.256 4.740 0.483 0.000 0.243 369 N C -0.798 174.646 175.510 -0.109 0.000 1.137 369 N CA 0.187 53.179 53.050 -0.096 0.000 0.862 369 N CB 0.492 38.922 38.487 -0.095 0.000 1.116 369 N HN 0.259 nan 8.380 nan 0.000 0.499 370 I N 1.415 121.941 120.570 -0.074 0.000 2.436 370 I HA 0.355 4.814 4.170 0.483 0.000 0.289 370 I C 0.065 176.147 176.117 -0.057 0.000 1.010 370 I CA -0.533 60.728 61.300 -0.065 0.000 1.098 370 I CB 1.705 39.681 38.000 -0.039 0.000 1.266 370 I HN -0.202 nan 8.210 nan 0.000 0.434 371 L N 5.861 127.042 121.223 -0.070 0.000 2.344 371 L HA 0.678 5.308 4.340 0.483 0.000 0.272 371 L C -0.344 176.450 176.870 -0.125 0.000 1.035 371 L CA -1.026 53.757 54.840 -0.096 0.000 0.807 371 L CB 2.059 44.056 42.059 -0.103 0.000 1.237 371 L HN 0.197 nan 8.230 nan 0.000 0.442 372 V N 0.497 120.298 119.914 -0.190 0.000 2.540 372 V HA 0.362 4.772 4.120 0.483 0.000 0.302 372 V C 0.142 176.060 176.094 -0.293 0.000 1.035 372 V CA -0.633 61.501 62.300 -0.277 0.000 0.873 372 V CB 1.865 33.400 31.823 -0.479 0.000 0.992 372 V HN 0.932 nan 8.190 nan 0.000 0.428 373 S N 1.899 117.455 115.700 -0.239 0.000 2.652 373 S HA 0.190 4.949 4.470 0.483 0.000 0.270 373 S C 1.026 175.515 174.600 -0.185 0.000 1.243 373 S CA -0.010 58.082 58.200 -0.179 0.000 0.999 373 S CB 1.118 64.252 63.200 -0.111 0.000 0.973 373 S HN 0.887 nan 8.310 nan 0.000 0.544 374 D N 0.408 120.743 120.400 -0.107 0.000 2.265 374 D HA -0.169 4.761 4.640 0.483 0.000 0.208 374 D C 1.365 177.634 176.300 -0.052 0.000 0.977 374 D CA 1.672 55.634 54.000 -0.064 0.000 0.871 374 D CB -0.900 39.899 40.800 -0.002 0.000 0.925 374 D HN 0.705 nan 8.370 nan 0.000 0.485 375 T N -1.950 112.569 114.554 -0.057 0.000 3.163 375 T HA 0.318 4.958 4.350 0.483 0.000 0.252 375 T C 1.199 175.867 174.700 -0.053 0.000 1.056 375 T CA -0.476 61.603 62.100 -0.035 0.000 0.947 375 T CB -0.635 68.222 68.868 -0.019 0.000 1.016 375 T HN 0.269 nan 8.240 nan 0.000 0.554 376 L N 1.092 122.246 121.223 -0.115 0.000 3.548 376 L HA -0.163 4.467 4.340 0.483 0.000 0.443 376 L C 0.253 177.060 176.870 -0.106 0.000 1.286 376 L CA 0.325 55.083 54.840 -0.138 0.000 0.863 376 L CB -2.876 39.171 42.059 -0.021 0.000 1.734 376 L HN 0.712 nan 8.230 nan 0.000 0.873 377 S N -1.839 113.790 115.700 -0.118 0.000 2.568 377 S HA 0.801 5.561 4.470 0.483 0.000 0.302 377 S C -0.158 174.381 174.600 -0.101 0.000 1.082 377 S CA -0.752 57.394 58.200 -0.091 0.000 1.009 377 S CB 2.695 65.855 63.200 -0.067 0.000 1.069 377 S HN 0.259 nan 8.310 nan 0.000 0.500 378 C N 1.679 120.936 119.300 -0.072 0.000 2.454 378 C HA 0.803 5.552 4.460 0.483 0.000 0.336 378 C C -0.032 174.937 174.990 -0.035 0.000 1.189 378 C CA -0.746 58.235 59.018 -0.061 0.000 1.877 378 C CB 0.918 28.634 27.740 -0.040 0.000 2.348 378 C HN 0.949 nan 8.230 nan 0.000 0.508 379 K N 1.707 122.088 120.400 -0.032 0.000 2.508 379 K HA 0.557 5.167 4.320 0.483 0.000 0.260 379 K C -1.222 175.374 176.600 -0.007 0.000 0.949 379 K CA -0.623 55.664 56.287 0.000 0.000 0.834 379 K CB 1.633 34.141 32.500 0.014 0.000 1.365 379 K HN 0.426 nan 8.250 nan 0.000 0.437 380 I N 1.876 122.461 120.570 0.025 0.000 2.496 380 I HA 0.331 4.791 4.170 0.483 0.000 0.285 380 I C 0.393 176.484 176.117 -0.043 0.000 1.080 380 I CA 0.021 61.296 61.300 -0.043 0.000 1.404 380 I CB 0.326 38.329 38.000 0.004 0.000 1.403 380 I HN 0.722 nan 8.210 nan 0.000 0.539 381 A N 4.518 127.215 122.820 -0.204 0.000 2.485 381 A HA 0.625 5.235 4.320 0.483 0.000 0.292 381 A C -0.364 176.995 177.584 -0.375 0.000 1.147 381 A CA -0.454 51.465 52.037 -0.197 0.000 0.750 381 A CB 1.226 20.187 19.000 -0.065 0.000 1.331 381 A HN 0.773 nan 8.150 nan 0.000 0.419 382 D N -1.087 119.163 120.400 -0.250 0.000 3.729 382 D HA -0.142 4.788 4.640 0.483 0.000 0.242 382 D C -0.886 175.148 176.300 -0.443 0.000 1.091 382 D CA 0.695 54.566 54.000 -0.215 0.000 1.096 382 D CB -1.041 39.681 40.800 -0.129 0.000 0.901 382 D HN 0.454 nan 8.370 nan 0.000 0.416 383 F N 0.417 120.257 119.950 -0.182 0.000 2.730 383 F HA 0.334 5.143 4.527 0.470 0.000 0.295 383 F C 2.201 177.846 175.800 -0.257 0.000 1.143 383 F CA 0.060 57.884 58.000 -0.293 0.000 1.367 383 F CB 0.628 39.492 39.000 -0.227 0.000 0.970 383 F HN 0.335 nan 8.300 nan 0.000 0.514 384 G N 0.483 109.207 108.800 -0.127 0.000 2.418 384 G HA2 -0.181 4.069 3.960 0.483 0.000 0.217 384 G HA3 -0.181 4.069 3.960 0.483 0.000 0.217 384 G C 1.480 176.304 174.900 -0.127 0.000 1.158 384 G CA 0.685 45.708 45.100 -0.129 0.000 0.771 384 G HN 0.404 nan 8.290 nan 0.000 0.545 385 L N 0.594 121.718 121.223 -0.165 0.000 2.567 385 L HA 0.362 4.992 4.340 0.483 0.000 0.225 385 L C 1.719 178.487 176.870 -0.170 0.000 1.119 385 L CA -0.316 54.432 54.840 -0.154 0.000 0.871 385 L CB -0.145 41.825 42.059 -0.148 0.000 1.036 385 L HN 0.197 nan 8.230 nan 0.000 0.459 386 A N 1.202 123.924 122.820 -0.164 0.000 2.483 386 A HA 0.400 5.010 4.320 0.483 0.000 0.238 386 A C 0.106 177.712 177.584 0.037 0.000 1.070 386 A CA 0.260 52.260 52.037 -0.061 0.000 0.770 386 A CB 0.202 19.223 19.000 0.034 0.000 1.008 386 A HN 0.194 nan 8.150 nan 0.000 0.497 387 R N 0.429 120.982 120.500 0.089 0.000 2.771 387 R HA 0.491 5.120 4.340 0.483 0.000 0.274 387 R C -1.341 174.904 176.300 -0.092 0.000 0.987 387 R CA -0.960 55.159 56.100 0.033 0.000 0.908 387 R CB 1.370 31.641 30.300 -0.047 0.000 1.213 387 R HN 0.646 nan 8.270 nan 0.000 0.468 388 L N 1.981 123.008 121.223 -0.328 0.000 2.375 388 L HA 0.495 5.124 4.340 0.483 0.000 0.271 388 L C -0.673 175.977 176.870 -0.365 0.000 1.107 388 L CA -0.103 54.281 54.840 -0.760 0.000 0.806 388 L CB 0.670 42.328 42.059 -0.668 0.000 1.146 388 L HN 0.388 nan 8.230 nan 0.000 0.447 389 I N 4.407 124.774 120.570 -0.339 0.000 2.533 389 I HA 0.330 4.790 4.170 0.483 0.000 0.290 389 I C 0.405 176.439 176.117 -0.139 0.000 1.056 389 I CA -0.426 60.772 61.300 -0.171 0.000 1.057 389 I CB 1.779 39.714 38.000 -0.107 0.000 1.240 389 I HN 0.753 nan 8.210 nan 0.000 0.423 390 E N 3.332 123.476 120.200 -0.093 0.000 2.121 390 E HA 0.044 4.684 4.350 0.483 0.000 0.194 390 E C -0.159 176.414 176.600 -0.045 0.000 0.940 390 E CA 0.303 56.662 56.400 -0.068 0.000 0.884 390 E CB 0.269 29.934 29.700 -0.058 0.000 0.874 390 E HN 0.385 nan 8.360 nan 0.000 0.471 391 D N 1.537 121.916 120.400 -0.034 0.000 2.994 391 D HA 0.122 5.052 4.640 0.483 0.000 0.240 391 D C 0.179 176.471 176.300 -0.013 0.000 1.195 391 D CA 0.098 54.086 54.000 -0.021 0.000 0.957 391 D CB -0.304 40.486 40.800 -0.016 0.000 1.105 391 D HN 0.181 nan 8.370 nan 0.000 0.477 392 N N 1.062 119.753 118.700 -0.014 0.000 1.771 392 N HA -0.258 4.772 4.740 0.483 0.000 0.215 392 N C -0.027 175.490 175.510 0.013 0.000 0.901 392 N CA 2.383 55.432 53.050 -0.002 0.000 4.070 392 N CB -0.430 38.057 38.487 0.001 0.000 0.698 392 N HN 0.571 nan 8.380 nan 0.000 0.274 396 A N 2.532 125.516 122.820 0.274 0.000 2.267 396 A HA 0.786 5.396 4.320 0.483 0.000 0.271 396 A C 0.788 178.485 177.584 0.189 0.000 1.131 396 A CA -0.507 51.692 52.037 0.270 0.000 0.818 396 A CB 0.319 19.627 19.000 0.514 0.000 1.118 396 A HN 0.912 nan 8.150 nan 0.000 0.501 397 R N -0.964 119.622 120.500 0.144 0.000 2.905 397 R HA -0.002 4.628 4.340 0.483 0.000 0.273 397 R C 1.085 177.436 176.300 0.086 0.000 1.033 397 R CA 0.751 56.902 56.100 0.085 0.000 1.182 397 R CB 0.141 30.467 30.300 0.043 0.000 1.097 397 R HN 0.854 nan 8.270 nan 0.000 0.504 398 E N 0.617 120.850 120.200 0.055 0.000 2.072 398 E HA -0.037 4.603 4.350 0.483 0.000 0.191 398 E C 1.148 177.768 176.600 0.034 0.000 0.985 398 E CA 2.005 58.434 56.400 0.049 0.000 0.801 398 E CB -0.245 29.476 29.700 0.034 0.000 0.750 398 E HN 0.773 nan 8.360 nan 0.000 0.452 399 G N -0.754 108.052 108.800 0.010 0.000 3.502 399 G HA2 0.453 4.702 3.960 0.483 0.000 0.267 399 G HA3 0.453 4.702 3.960 0.483 0.000 0.267 399 G C -0.020 174.845 174.900 -0.059 0.000 1.090 399 G CA 0.141 45.232 45.100 -0.014 0.000 0.795 399 G HN 0.384 nan 8.290 nan 0.000 0.535 400 A N 1.548 124.318 122.820 -0.085 0.000 2.401 400 A HA 0.577 5.187 4.320 0.483 0.000 0.259 400 A C 0.457 177.796 177.584 -0.408 0.000 1.103 400 A CA -0.327 51.561 52.037 -0.247 0.000 0.789 400 A CB 0.477 19.324 19.000 -0.255 0.000 1.035 400 A HN 0.287 nan 8.150 nan 0.000 0.491 401 K N 2.395 122.496 120.400 -0.497 0.000 2.259 401 K HA 0.692 5.301 4.320 0.483 0.000 0.252 401 K C -1.697 174.560 176.600 -0.572 0.000 0.936 401 K CA -0.252 55.797 56.287 -0.397 0.000 0.810 401 K CB 1.197 33.608 32.500 -0.149 0.000 1.143 401 K HN 0.376 nan 8.250 nan 0.000 0.427 402 F N 0.693 120.696 119.950 0.088 0.000 2.598 402 F HA 0.422 5.236 4.527 0.479 0.000 0.327 402 F C -1.984 173.884 175.800 0.113 0.000 1.057 402 F CA -2.479 55.589 58.000 0.113 0.000 0.957 402 F CB 1.195 40.309 39.000 0.191 0.000 1.278 402 F HN 0.354 nan 8.300 nan 0.000 0.484 403 P HA 0.189 nan 4.420 nan 0.000 0.265 403 P C 0.765 178.280 177.300 0.357 0.000 1.222 403 P CA 0.383 63.664 63.100 0.301 0.000 0.767 403 P CB 0.348 32.198 31.700 0.251 0.000 0.801 404 I N 2.510 123.239 120.570 0.264 0.000 2.226 404 I HA -0.270 4.190 4.170 0.483 0.000 0.245 404 I C 1.939 178.155 176.117 0.165 0.000 1.100 404 I CA 1.533 62.930 61.300 0.163 0.000 1.374 404 I CB -0.301 37.736 38.000 0.062 0.000 1.057 404 I HN 0.384 nan 8.210 nan 0.000 0.413 405 K N -0.061 120.476 120.400 0.229 0.000 2.103 405 K HA -0.175 4.435 4.320 0.483 0.000 0.207 405 K C 1.838 178.548 176.600 0.184 0.000 1.048 405 K CA 1.448 57.803 56.287 0.112 0.000 0.930 405 K CB -0.099 32.360 32.500 -0.069 0.000 0.716 405 K HN 0.425 nan 8.250 nan 0.000 0.444 406 W N 1.050 122.494 121.300 0.239 0.000 3.077 406 W HA 0.092 5.049 4.660 0.494 0.000 0.266 406 W C 0.008 176.695 176.519 0.280 0.000 1.300 406 W CA 0.143 57.657 57.345 0.280 0.000 1.586 406 W CB 0.333 29.925 29.460 0.220 0.000 1.103 406 W HN -0.114 nan 8.180 nan 0.000 0.652 407 T N 1.045 115.803 114.554 0.339 0.000 2.829 407 T HA 0.520 5.160 4.350 0.483 0.000 0.282 407 T C 0.224 174.742 174.700 -0.304 0.000 0.990 407 T CA -0.462 61.700 62.100 0.102 0.000 1.028 407 T CB 2.131 71.063 68.868 0.108 0.000 0.951 407 T HN -0.060 nan 8.240 nan 0.000 0.460 408 A N 4.858 127.359 122.820 -0.532 0.000 2.498 408 A HA 0.359 4.969 4.320 0.483 0.000 0.239 408 A C -1.193 175.907 177.584 -0.807 0.000 1.068 408 A CA -1.041 50.339 52.037 -1.095 0.000 0.766 408 A CB -0.190 18.428 19.000 -0.636 0.000 1.003 408 A HN 0.533 nan 8.150 nan 0.000 0.497 409 P HA -0.263 nan 4.420 nan 0.000 0.215 409 P C 1.475 178.452 177.300 -0.539 0.000 1.163 409 P CA 1.854 64.602 63.100 -0.587 0.000 0.894 409 P CB 0.040 31.431 31.700 -0.515 0.000 0.791 410 E N 0.029 119.942 120.200 -0.479 0.000 2.209 410 E HA -0.183 4.457 4.350 0.483 0.000 0.196 410 E C 1.729 178.074 176.600 -0.425 0.000 0.993 410 E CA 1.846 58.011 56.400 -0.392 0.000 0.819 410 E CB -0.982 28.645 29.700 -0.122 0.000 0.745 410 E HN 0.197 nan 8.360 nan 0.000 0.477 411 A N 1.373 123.856 122.820 -0.563 0.000 1.903 411 A HA 0.106 4.715 4.320 0.483 0.000 0.213 411 A C 2.382 179.689 177.584 -0.463 0.000 1.185 411 A CA 0.677 52.224 52.037 -0.817 0.000 0.628 411 A CB -0.403 17.748 19.000 -1.416 0.000 0.830 411 A HN 0.203 nan 8.150 nan 0.000 0.446 412 I N 0.303 120.666 120.570 -0.345 0.000 2.142 412 I HA -0.257 4.203 4.170 0.483 0.000 0.240 412 I C 2.173 178.175 176.117 -0.192 0.000 1.078 412 I CA 1.290 62.498 61.300 -0.154 0.000 1.343 412 I CB -0.425 37.474 38.000 -0.168 0.000 1.046 412 I HN 0.291 nan 8.210 nan 0.000 0.405 413 N N 0.268 118.728 118.700 -0.400 0.000 2.106 413 N HA -0.167 4.863 4.740 0.483 0.000 0.188 413 N C 1.466 176.767 175.510 -0.349 0.000 1.029 413 N CA 1.660 54.396 53.050 -0.523 0.000 0.848 413 N CB -0.298 37.582 38.487 -1.012 0.000 1.007 413 N HN 0.377 nan 8.380 nan 0.000 0.423 414 Y N -1.181 119.070 120.300 -0.082 0.000 2.445 414 Y HA 0.404 5.243 4.550 0.483 0.000 0.247 414 Y C 1.596 177.479 175.900 -0.029 0.000 1.129 414 Y CA -0.370 57.698 58.100 -0.054 0.000 1.251 414 Y CB -0.218 38.201 38.460 -0.069 0.000 1.176 414 Y HN 0.064 nan 8.280 nan 0.000 0.522 415 G N 1.379 110.207 108.800 0.046 0.000 2.179 415 G HA2 -0.304 3.945 3.960 0.483 0.000 0.257 415 G HA3 -0.304 3.945 3.960 0.483 0.000 0.257 415 G C 0.206 175.154 174.900 0.080 0.000 1.010 415 G CA 0.659 45.827 45.100 0.114 0.000 0.736 415 G HN 0.460 nan 8.290 nan 0.000 0.513 416 T N -1.398 113.125 114.554 -0.051 0.000 2.744 416 T HA 0.676 5.316 4.350 0.483 0.000 0.291 416 T C -0.306 174.267 174.700 -0.212 0.000 0.957 416 T CA -0.734 61.355 62.100 -0.018 0.000 1.002 416 T CB 1.363 70.254 68.868 0.038 0.000 0.919 416 T HN 0.228 nan 8.240 nan 0.000 0.468 417 F N 2.519 122.457 119.950 -0.021 0.000 2.458 417 F HA 0.624 5.444 4.527 0.488 0.000 0.336 417 F C 1.114 176.912 175.800 -0.003 0.000 1.114 417 F CA -0.488 57.489 58.000 -0.038 0.000 0.987 417 F CB 2.300 41.257 39.000 -0.072 0.000 1.130 417 F HN 0.902 nan 8.300 nan 0.000 0.458 418 T N -0.133 114.520 114.554 0.166 0.000 2.864 418 T HA 0.347 4.987 4.350 0.483 0.000 0.289 418 T C 0.631 175.432 174.700 0.168 0.000 1.082 418 T CA -0.656 61.523 62.100 0.132 0.000 1.009 418 T CB 1.222 70.135 68.868 0.075 0.000 1.234 418 T HN 0.445 nan 8.240 nan 0.000 0.526 419 I N 0.925 121.586 120.570 0.152 0.000 2.399 419 I HA -0.080 4.379 4.170 0.483 0.000 0.254 419 I C 1.967 178.206 176.117 0.204 0.000 1.146 419 I CA 1.592 63.018 61.300 0.210 0.000 1.412 419 I CB -0.379 37.734 38.000 0.189 0.000 1.076 419 I HN 0.547 nan 8.210 nan 0.000 0.432 420 K N 0.061 120.535 120.400 0.124 0.000 2.288 420 K HA 0.031 4.641 4.320 0.483 0.000 0.201 420 K C 2.122 178.820 176.600 0.163 0.000 1.048 420 K CA 1.102 57.446 56.287 0.094 0.000 0.956 420 K CB -0.417 32.122 32.500 0.064 0.000 0.746 420 K HN 0.352 nan 8.250 nan 0.000 0.461 421 S N 1.751 117.550 115.700 0.165 0.000 2.383 421 S HA -0.112 4.647 4.470 0.483 0.000 0.227 421 S C 1.364 176.153 174.600 0.316 0.000 1.026 421 S CA 1.227 59.529 58.200 0.170 0.000 0.981 421 S CB -0.118 63.152 63.200 0.116 0.000 0.818 421 S HN 0.272 nan 8.310 nan 0.000 0.472 422 D N 1.267 121.882 120.400 0.359 0.000 2.117 422 D HA -0.029 4.901 4.640 0.483 0.000 0.198 422 D C 2.058 178.689 176.300 0.552 0.000 0.982 422 D CA 0.622 54.906 54.000 0.473 0.000 0.828 422 D CB -0.504 40.608 40.800 0.521 0.000 0.967 422 D HN 0.166 nan 8.370 nan 0.000 0.464 423 V N 0.988 121.070 119.914 0.280 0.000 2.332 423 V HA -0.225 4.185 4.120 0.483 0.000 0.248 423 V C 2.184 178.436 176.094 0.263 0.000 1.055 423 V CA 1.378 63.636 62.300 -0.070 0.000 1.038 423 V CB -0.466 31.143 31.823 -0.356 0.000 0.651 423 V HN 0.402 nan 8.190 nan 0.000 0.450 424 W N 1.011 122.423 121.300 0.187 0.000 2.358 424 W HA -0.192 4.756 4.660 0.481 0.000 0.303 424 W C 2.541 179.296 176.519 0.394 0.000 1.208 424 W CA 2.071 59.601 57.345 0.308 0.000 1.274 424 W CB -0.540 29.065 29.460 0.242 0.000 1.138 424 W HN 0.335 nan 8.180 nan 0.000 0.515 425 S N 0.709 116.833 115.700 0.706 0.000 2.368 425 S HA -0.233 4.527 4.470 0.483 0.000 0.225 425 S C 1.584 176.482 174.600 0.497 0.000 1.030 425 S CA 1.573 60.141 58.200 0.614 0.000 0.999 425 S CB -1.112 62.403 63.200 0.526 0.000 0.844 425 S HN 0.296 nan 8.310 nan 0.000 0.459 426 F N 2.636 122.790 119.950 0.339 0.000 2.120 426 F HA -0.128 4.688 4.527 0.481 0.000 0.300 426 F C 2.306 178.177 175.800 0.119 0.000 1.095 426 F CA 1.320 59.470 58.000 0.250 0.000 1.249 426 F CB -0.999 38.203 39.000 0.337 0.000 0.995 426 F HN 0.236 nan 8.300 nan 0.000 0.480 427 G N 0.972 109.849 108.800 0.129 0.000 2.476 427 G HA2 -0.274 3.976 3.960 0.483 0.000 0.218 427 G HA3 -0.274 3.976 3.960 0.483 0.000 0.218 427 G C 1.635 176.604 174.900 0.116 0.000 1.164 427 G CA 1.237 46.221 45.100 -0.194 0.000 0.768 427 G HN 0.391 nan 8.290 nan 0.000 0.560 428 I N 0.500 121.266 120.570 0.326 0.000 2.394 428 I HA -0.031 4.429 4.170 0.483 0.000 0.251 428 I C 2.669 178.811 176.117 0.041 0.000 1.136 428 I CA 0.613 61.998 61.300 0.142 0.000 1.425 428 I CB -1.058 36.931 38.000 -0.019 0.000 1.079 428 I HN 0.175 nan 8.210 nan 0.000 0.425 429 L N 0.558 121.809 121.223 0.048 0.000 2.083 429 L HA -0.175 4.455 4.340 0.483 0.000 0.209 429 L C 2.568 179.335 176.870 -0.172 0.000 1.083 429 L CA 1.161 55.988 54.840 -0.023 0.000 0.752 429 L CB -0.082 41.912 42.059 -0.109 0.000 0.899 429 L HN 0.157 nan 8.230 nan 0.000 0.433 430 L N -0.787 120.248 121.223 -0.313 0.000 2.191 430 L HA -0.192 4.437 4.340 0.483 0.000 0.212 430 L C 2.656 179.445 176.870 -0.135 0.000 1.103 430 L CA 1.664 56.336 54.840 -0.280 0.000 0.769 430 L CB -1.010 40.846 42.059 -0.339 0.000 0.908 430 L HN 0.479 nan 8.230 nan 0.000 0.438 431 T N -3.578 110.930 114.554 -0.075 0.000 2.857 431 T HA -0.131 4.509 4.350 0.483 0.000 0.266 431 T C 1.590 176.265 174.700 -0.041 0.000 1.048 431 T CA 0.859 62.937 62.100 -0.037 0.000 1.139 431 T CB -0.161 68.691 68.868 -0.028 0.000 0.874 431 T HN 0.355 nan 8.240 nan 0.000 0.455 432 E N 0.893 121.082 120.200 -0.020 0.000 2.077 432 E HA -0.009 4.631 4.350 0.483 0.000 0.193 432 E C 2.182 178.770 176.600 -0.020 0.000 0.989 432 E CA 1.214 57.630 56.400 0.027 0.000 0.800 432 E CB -0.303 29.470 29.700 0.122 0.000 0.746 432 E HN 0.549 nan 8.360 nan 0.000 0.452 433 I N 0.509 121.040 120.570 -0.064 0.000 2.113 433 I HA -0.238 4.222 4.170 0.483 0.000 0.238 433 I C 2.543 178.543 176.117 -0.196 0.000 1.070 433 I CA 0.773 62.005 61.300 -0.112 0.000 1.332 433 I CB -0.271 37.662 38.000 -0.112 0.000 1.044 433 I HN 0.014 nan 8.210 nan 0.000 0.402 434 V N 0.885 120.710 119.914 -0.147 0.000 2.720 434 V HA -0.218 4.192 4.120 0.483 0.000 0.256 434 V C 2.218 178.226 176.094 -0.144 0.000 1.082 434 V CA 2.448 64.659 62.300 -0.148 0.000 1.101 434 V CB -0.617 31.161 31.823 -0.075 0.000 0.693 434 V HN 0.703 nan 8.190 nan 0.000 0.479 435 T N -4.324 110.174 114.554 -0.092 0.000 3.069 435 T HA 0.133 4.773 4.350 0.483 0.000 0.252 435 T C 0.609 175.366 174.700 0.095 0.000 1.053 435 T CA 0.239 62.342 62.100 0.006 0.000 0.964 435 T CB -0.281 68.596 68.868 0.014 0.000 1.005 435 T HN 0.616 nan 8.240 nan 0.000 0.532 436 H N 0.882 119.951 119.070 -0.001 0.000 2.882 436 H HA -0.149 4.697 4.556 0.482 0.000 0.314 436 H C 1.345 176.680 175.328 0.012 0.000 1.270 436 H CA 0.832 56.877 56.048 -0.005 0.000 1.165 436 H CB -1.828 27.918 29.762 -0.026 0.000 1.436 436 H HN 0.949 nan 8.280 nan 0.000 0.431 437 G N 0.197 109.054 108.800 0.095 0.000 2.132 437 G HA2 -0.316 3.934 3.960 0.483 0.000 0.228 437 G HA3 -0.316 3.934 3.960 0.483 0.000 0.228 437 G C 0.288 175.255 174.900 0.112 0.000 1.000 437 G CA 0.392 45.556 45.100 0.107 0.000 0.693 437 G HN 0.653 nan 8.290 nan 0.000 0.515 438 R N -0.148 120.407 120.500 0.091 0.000 2.539 438 R HA 0.525 5.155 4.340 0.483 0.000 0.275 438 R C 0.901 177.254 176.300 0.089 0.000 1.077 438 R CA -0.737 55.410 56.100 0.079 0.000 1.097 438 R CB 0.225 30.554 30.300 0.049 0.000 1.018 438 R HN 0.252 nan 8.270 nan 0.000 0.483 439 I N 6.730 127.359 120.570 0.098 0.000 2.587 439 I HA 0.044 4.504 4.170 0.483 0.000 0.284 439 I C -1.533 174.576 176.117 -0.014 0.000 1.134 439 I CA -1.478 59.887 61.300 0.108 0.000 1.410 439 I CB 0.746 38.830 38.000 0.140 0.000 1.392 439 I HN 0.470 nan 8.210 nan 0.000 0.545 440 P HA -0.101 nan 4.420 nan 0.000 0.269 440 P C -0.841 176.391 177.300 -0.113 0.000 1.217 440 P CA 0.135 63.056 63.100 -0.299 0.000 0.783 440 P CB 0.173 31.515 31.700 -0.597 0.000 0.898 441 Y N -2.632 117.583 120.300 -0.141 0.000 3.018 441 Y HA -0.148 4.691 4.550 0.482 0.000 0.181 441 Y C -1.837 174.030 175.900 -0.056 0.000 1.542 441 Y CA -0.266 57.773 58.100 -0.101 0.000 0.975 441 Y CB -2.890 35.496 38.460 -0.122 0.000 1.379 441 Y HN 0.387 nan 8.280 nan 0.000 0.423 442 P HA 0.250 nan 4.420 nan 0.000 0.265 442 P C 1.035 178.366 177.300 0.053 0.000 1.193 442 P CA 1.792 64.917 63.100 0.043 0.000 0.765 442 P CB 0.844 32.554 31.700 0.016 0.000 0.823 443 G N 2.004 110.833 108.800 0.048 0.000 2.160 443 G HA2 -0.268 3.982 3.960 0.483 0.000 0.251 443 G HA3 -0.268 3.982 3.960 0.483 0.000 0.251 443 G C -0.092 174.833 174.900 0.042 0.000 1.008 443 G CA -0.124 45.000 45.100 0.040 0.000 0.724 443 G HN 0.470 nan 8.290 nan 0.000 0.514 444 M N 1.190 120.821 119.600 0.051 0.000 2.326 444 M HA 0.422 5.191 4.480 0.483 0.000 0.306 444 M C 0.652 176.961 176.300 0.014 0.000 1.054 444 M CA -0.442 54.877 55.300 0.032 0.000 0.922 444 M CB 2.202 34.826 32.600 0.041 0.000 1.632 444 M HN 0.324 nan 8.290 nan 0.000 0.436 445 T N -1.533 113.019 114.554 -0.003 0.000 2.849 445 T HA 0.277 4.917 4.350 0.483 0.000 0.284 445 T C 0.937 175.610 174.700 -0.045 0.000 1.004 445 T CA -0.720 61.375 62.100 -0.009 0.000 1.021 445 T CB 0.712 69.576 68.868 -0.006 0.000 1.013 445 T HN 0.585 nan 8.240 nan 0.000 0.527 446 N N 1.916 120.595 118.700 -0.034 0.000 2.061 446 N HA -0.059 4.970 4.740 0.483 0.000 0.193 446 N C -0.987 174.470 175.510 -0.089 0.000 1.030 446 N CA 1.343 54.355 53.050 -0.063 0.000 0.856 446 N CB -1.836 36.639 38.487 -0.019 0.000 1.023 446 N HN 0.552 nan 8.380 nan 0.000 0.424 447 P HA -0.067 nan 4.420 nan 0.000 0.217 447 P C 1.173 178.426 177.300 -0.077 0.000 1.150 447 P CA 1.188 64.249 63.100 -0.064 0.000 0.832 447 P CB 0.004 31.679 31.700 -0.042 0.000 0.787 448 E N -0.677 119.481 120.200 -0.070 0.000 2.110 448 E HA -0.118 4.522 4.350 0.483 0.000 0.193 448 E C 1.909 178.441 176.600 -0.113 0.000 0.988 448 E CA 0.955 57.315 56.400 -0.068 0.000 0.804 448 E CB -0.462 29.214 29.700 -0.040 0.000 0.745 448 E HN 0.051 nan 8.360 nan 0.000 0.458 449 V N 1.210 121.010 119.914 -0.189 0.000 2.307 449 V HA -0.238 4.172 4.120 0.483 0.000 0.245 449 V C 2.206 178.139 176.094 -0.268 0.000 1.045 449 V CA 1.446 63.532 62.300 -0.357 0.000 1.024 449 V CB -0.305 31.157 31.823 -0.601 0.000 0.651 449 V HN 0.260 nan 8.190 nan 0.000 0.449 450 I N -0.343 120.109 120.570 -0.197 0.000 2.264 450 I HA -0.268 4.192 4.170 0.483 0.000 0.248 450 I C 2.665 178.710 176.117 -0.121 0.000 1.111 450 I CA 1.450 62.659 61.300 -0.152 0.000 1.382 450 I CB -0.372 37.554 38.000 -0.123 0.000 1.060 450 I HN 0.350 nan 8.210 nan 0.000 0.418 451 Q N 0.783 120.517 119.800 -0.110 0.000 2.123 451 Q HA -0.145 4.485 4.340 0.483 0.000 0.199 451 Q C 1.815 177.746 176.000 -0.114 0.000 0.966 451 Q CA 1.340 57.085 55.803 -0.098 0.000 0.845 451 Q CB -0.071 28.618 28.738 -0.082 0.000 0.907 451 Q HN 0.623 nan 8.270 nan 0.000 0.439 452 N N -0.105 118.536 118.700 -0.099 0.000 2.135 452 N HA -0.071 4.959 4.740 0.483 0.000 0.186 452 N C 2.089 177.573 175.510 -0.045 0.000 1.027 452 N CA 0.646 53.649 53.050 -0.079 0.000 0.849 452 N CB -0.004 38.523 38.487 0.066 0.000 1.002 452 N HN 0.174 nan 8.380 nan 0.000 0.425 453 L N 1.594 122.803 121.223 -0.024 0.000 2.042 453 L HA -0.177 4.453 4.340 0.483 0.000 0.210 453 L C 1.976 178.851 176.870 0.009 0.000 1.076 453 L CA 1.386 56.246 54.840 0.033 0.000 0.749 453 L CB -0.417 41.657 42.059 0.024 0.000 0.893 453 L HN 0.175 nan 8.230 nan 0.000 0.432 454 E N -0.274 119.897 120.200 -0.047 0.000 2.333 454 E HA -0.170 4.469 4.350 0.483 0.000 0.198 454 E C 2.204 178.768 176.600 -0.059 0.000 1.007 454 E CA 0.564 56.934 56.400 -0.049 0.000 0.845 454 E CB 0.051 29.711 29.700 -0.067 0.000 0.766 454 E HN 0.432 nan 8.360 nan 0.000 0.507 455 R N -1.041 119.392 120.500 -0.111 0.000 2.200 455 R HA 0.055 4.685 4.340 0.483 0.000 0.208 455 R C 1.426 177.678 176.300 -0.079 0.000 1.033 455 R CA 0.723 56.719 56.100 -0.173 0.000 1.000 455 R CB 0.535 30.575 30.300 -0.434 0.000 0.906 455 R HN 0.261 nan 8.270 nan 0.000 0.462 456 G N -0.862 107.951 108.800 0.022 0.000 2.284 456 G HA2 -0.222 4.028 3.960 0.483 0.000 0.201 456 G HA3 -0.222 4.028 3.960 0.483 0.000 0.201 456 G C -0.192 174.872 174.900 0.274 0.000 0.998 456 G CA -0.615 44.566 45.100 0.135 0.000 0.651 456 G HN 0.069 nan 8.290 nan 0.000 0.489 457 Y N 1.793 122.125 120.300 0.053 0.000 2.550 457 Y HA 0.667 5.506 4.550 0.482 0.000 0.343 457 Y C 1.357 177.296 175.900 0.064 0.000 1.245 457 Y CA -0.425 57.711 58.100 0.060 0.000 1.462 457 Y CB 0.423 38.911 38.460 0.047 0.000 1.340 457 Y HN 0.149 nan 8.280 nan 0.000 0.604 458 R N 0.859 121.479 120.500 0.200 0.000 2.987 458 R HA 0.353 4.983 4.340 0.483 0.000 0.248 458 R C -0.578 175.754 176.300 0.053 0.000 1.264 458 R CA -1.577 54.563 56.100 0.066 0.000 1.026 458 R CB 1.042 31.398 30.300 0.093 0.000 1.286 458 R HN 0.771 nan 8.270 nan 0.000 0.483 459 M N 1.676 121.165 119.600 -0.185 0.000 2.260 459 M HA 0.009 4.779 4.480 0.483 0.000 0.348 459 M C -0.340 176.018 176.300 0.097 0.000 1.342 459 M CA 0.087 55.290 55.300 -0.162 0.000 1.040 459 M CB 0.482 32.714 32.600 -0.614 0.000 1.810 459 M HN 0.181 nan 8.290 nan 0.000 0.453 460 V N 6.963 126.898 119.914 0.035 0.000 2.720 460 V HA -0.082 4.328 4.120 0.483 0.000 0.307 460 V C 0.735 176.811 176.094 -0.030 0.000 1.071 460 V CA 0.360 62.658 62.300 -0.003 0.000 1.199 460 V CB -0.185 31.616 31.823 -0.036 0.000 0.900 460 V HN 0.829 nan 8.190 nan 0.000 0.494 461 R N 5.023 125.381 120.500 -0.237 0.000 2.526 461 R HA 0.011 4.641 4.340 0.483 0.000 0.319 461 R C -2.188 173.985 176.300 -0.212 0.000 0.888 461 R CA -0.840 54.950 56.100 -0.517 0.000 1.127 461 R CB -0.307 29.565 30.300 -0.712 0.000 0.888 461 R HN 0.537 nan 8.270 nan 0.000 0.410 462 P HA -0.034 nan 4.420 nan 0.000 0.269 462 P C -0.732 176.524 177.300 -0.072 0.000 1.209 462 P CA -0.100 62.967 63.100 -0.056 0.000 0.776 462 P CB 0.502 32.196 31.700 -0.010 0.000 0.876 463 D N 1.994 122.364 120.400 -0.050 0.000 2.525 463 D HA -0.056 4.874 4.640 0.483 0.000 0.235 463 D C 0.398 176.677 176.300 -0.034 0.000 1.137 463 D CA 0.785 54.759 54.000 -0.043 0.000 0.868 463 D CB -0.462 40.323 40.800 -0.024 0.000 1.180 463 D HN 0.347 nan 8.370 nan 0.000 0.465 464 N N 0.933 119.609 118.700 -0.041 0.000 2.560 464 N HA -0.227 4.802 4.740 0.483 0.000 0.296 464 N C -1.065 174.424 175.510 -0.034 0.000 1.257 464 N CA 0.422 53.452 53.050 -0.032 0.000 0.717 464 N CB -0.648 37.833 38.487 -0.009 0.000 0.951 464 N HN 0.362 nan 8.380 nan 0.000 0.542 465 C N 3.831 123.100 119.300 -0.052 0.000 2.620 465 C HA 0.354 5.103 4.460 0.483 0.000 0.356 465 C C -2.314 172.646 174.990 -0.050 0.000 1.082 465 C CA -1.426 57.567 59.018 -0.042 0.000 1.293 465 C CB 0.945 28.666 27.740 -0.030 0.000 1.836 465 C HN 0.420 nan 8.230 nan 0.000 0.453 466 P HA 0.061 nan 4.420 nan 0.000 0.261 466 P C 0.638 177.902 177.300 -0.060 0.000 1.173 466 P CA 0.714 63.764 63.100 -0.083 0.000 0.760 466 P CB 0.661 32.282 31.700 -0.131 0.000 0.783 467 E N 2.907 123.070 120.200 -0.062 0.000 2.160 467 E HA -0.233 4.407 4.350 0.483 0.000 0.195 467 E C 1.279 177.879 176.600 -0.001 0.000 0.991 467 E CA 1.692 58.087 56.400 -0.008 0.000 0.810 467 E CB -0.240 29.446 29.700 -0.025 0.000 0.742 467 E HN 0.509 nan 8.360 nan 0.000 0.466 468 E N -0.364 119.764 120.200 -0.120 0.000 2.038 468 E HA -0.211 4.428 4.350 0.483 0.000 0.195 468 E C 1.981 178.540 176.600 -0.068 0.000 1.000 468 E CA 1.329 57.615 56.400 -0.190 0.000 0.803 468 E CB -0.275 29.044 29.700 -0.633 0.000 0.750 468 E HN 0.217 nan 8.360 nan 0.000 0.448 469 L N 0.169 121.329 121.223 -0.105 0.000 2.131 469 L HA -0.187 4.442 4.340 0.483 0.000 0.210 469 L C 2.141 179.019 176.870 0.013 0.000 1.092 469 L CA 1.624 56.490 54.840 0.044 0.000 0.759 469 L CB -0.530 41.535 42.059 0.011 0.000 0.903 469 L HN 0.178 nan 8.230 nan 0.000 0.435 470 Y N -0.511 119.732 120.300 -0.095 0.000 2.242 470 Y HA -0.210 4.630 4.550 0.483 0.000 0.291 470 Y C 2.439 178.256 175.900 -0.139 0.000 1.137 470 Y CA 1.610 59.638 58.100 -0.121 0.000 1.181 470 Y CB -0.014 38.398 38.460 -0.080 0.000 0.989 470 Y HN 0.274 nan 8.280 nan 0.000 0.527 471 Q N -0.413 119.331 119.800 -0.093 0.000 2.230 471 Q HA -0.105 4.525 4.340 0.483 0.000 0.202 471 Q C 2.253 178.144 176.000 -0.182 0.000 0.963 471 Q CA 0.884 56.604 55.803 -0.138 0.000 0.866 471 Q CB -0.428 28.313 28.738 0.005 0.000 0.931 471 Q HN 0.498 nan 8.270 nan 0.000 0.452 472 L N 0.101 121.253 121.223 -0.119 0.000 2.109 472 L HA -0.060 4.570 4.340 0.483 0.000 0.207 472 L C 2.124 178.783 176.870 -0.352 0.000 1.086 472 L CA 1.339 56.114 54.840 -0.109 0.000 0.760 472 L CB -0.358 41.729 42.059 0.047 0.000 0.910 472 L HN 0.140 nan 8.230 nan 0.000 0.437 473 M N -1.081 118.173 119.600 -0.577 0.000 2.106 473 M HA -0.249 4.520 4.480 0.483 0.000 0.259 473 M C 2.311 177.749 176.300 -1.436 0.000 1.068 473 M CA 1.747 56.346 55.300 -1.169 0.000 1.100 473 M CB -0.484 31.299 32.600 -1.361 0.000 1.351 473 M HN 0.207 nan 8.290 nan 0.000 0.404 474 R N 0.369 120.328 120.500 -0.902 0.000 2.081 474 R HA -0.070 4.559 4.340 0.483 0.000 0.235 474 R C 2.189 178.291 176.300 -0.330 0.000 1.131 474 R CA 1.175 56.976 56.100 -0.499 0.000 0.960 474 R CB -0.715 29.403 30.300 -0.303 0.000 0.856 474 R HN 0.405 nan 8.270 nan 0.000 0.436 475 L N 0.336 121.382 121.223 -0.295 0.000 2.013 475 L HA -0.273 4.357 4.340 0.483 0.000 0.212 475 L C 2.638 179.380 176.870 -0.214 0.000 1.073 475 L CA 1.311 56.036 54.840 -0.190 0.000 0.753 475 L CB -0.605 41.375 42.059 -0.132 0.000 0.890 475 L HN 0.309 nan 8.230 nan 0.000 0.432 476 C N -1.330 117.759 119.300 -0.351 0.000 2.409 476 C HA -0.171 4.578 4.460 0.483 0.000 0.284 476 C C 1.773 176.605 174.990 -0.263 0.000 1.354 476 C CA 0.127 58.952 59.018 -0.322 0.000 1.787 476 C CB -1.122 26.361 27.740 -0.428 0.000 1.900 476 C HN 0.651 nan 8.230 nan 0.000 0.520 477 W N 1.215 122.241 121.300 -0.458 0.000 3.102 477 W HA 0.305 5.253 4.660 0.481 0.000 0.401 477 W C 0.669 177.014 176.519 -0.290 0.000 1.070 477 W CA -1.199 55.649 57.345 -0.829 0.000 1.921 477 W CB -0.818 28.082 29.460 -0.934 0.000 1.118 477 W HN 0.317 nan 8.180 nan 0.000 0.647 478 K N 0.902 121.361 120.400 0.098 0.000 2.440 478 K HA -0.078 4.532 4.320 0.483 0.000 0.270 478 K C 1.244 178.013 176.600 0.282 0.000 0.980 478 K CA 0.236 56.610 56.287 0.146 0.000 0.953 478 K CB 1.260 33.802 32.500 0.070 0.000 0.925 478 K HN -0.130 nan 8.250 nan 0.000 0.497 479 E N 2.611 122.942 120.200 0.218 0.000 2.051 479 E HA -0.142 4.498 4.350 0.483 0.000 0.192 479 E C -0.110 176.586 176.600 0.160 0.000 0.991 479 E CA 1.481 58.008 56.400 0.212 0.000 0.799 479 E CB 0.290 30.072 29.700 0.137 0.000 0.748 479 E HN 0.302 nan 8.360 nan 0.000 0.449 480 R N 0.401 120.970 120.500 0.115 0.000 2.265 480 R HA 0.151 4.781 4.340 0.483 0.000 0.314 480 R C -1.888 174.464 176.300 0.087 0.000 1.053 480 R CA -1.593 54.556 56.100 0.081 0.000 0.931 480 R CB 0.795 31.125 30.300 0.050 0.000 1.024 480 R HN 0.122 nan 8.270 nan 0.000 0.457 481 P HA -0.268 nan 4.420 nan 0.000 0.216 481 P C 0.991 178.315 177.300 0.040 0.000 1.157 481 P CA 1.337 64.481 63.100 0.074 0.000 0.880 481 P CB 0.181 31.910 31.700 0.048 0.000 0.791 482 E N -0.702 119.511 120.200 0.023 0.000 2.409 482 E HA -0.184 4.455 4.350 0.483 0.000 0.198 482 E C 0.665 177.257 176.600 -0.015 0.000 1.024 482 E CA 1.208 57.609 56.400 0.001 0.000 0.861 482 E CB -0.849 28.850 29.700 -0.001 0.000 0.788 482 E HN 0.251 nan 8.360 nan 0.000 0.521 483 D N 0.746 121.144 120.400 -0.003 0.000 2.354 483 D HA 0.075 5.005 4.640 0.483 0.000 0.209 483 D C 0.344 176.616 176.300 -0.046 0.000 1.015 483 D CA 0.079 54.065 54.000 -0.023 0.000 0.867 483 D CB 0.234 41.034 40.800 -0.001 0.000 0.933 483 D HN 0.160 nan 8.370 nan 0.000 0.520 484 R N 1.404 121.888 120.500 -0.027 0.000 2.641 484 R HA 0.294 4.924 4.340 0.483 0.000 0.269 484 R C -2.242 173.982 176.300 -0.127 0.000 1.074 484 R CA -1.309 54.756 56.100 -0.058 0.000 1.133 484 R CB -0.218 30.081 30.300 -0.003 0.000 1.029 484 R HN -0.030 nan 8.270 nan 0.000 0.488 485 P HA 0.011 nan 4.420 nan 0.000 0.273 485 P C -0.216 176.962 177.300 -0.204 0.000 1.250 485 P CA -0.342 62.619 63.100 -0.231 0.000 0.793 485 P CB 0.371 31.969 31.700 -0.169 0.000 1.011 486 T N -2.491 111.980 114.554 -0.139 0.000 2.788 486 T HA 0.234 4.874 4.350 0.483 0.000 0.287 486 T C 0.776 175.404 174.700 -0.120 0.000 1.007 486 T CA -0.079 61.965 62.100 -0.094 0.000 1.005 486 T CB -0.070 68.799 68.868 0.000 0.000 1.012 486 T HN 0.064 nan 8.240 nan 0.000 0.530 487 F N 0.163 120.082 119.950 -0.052 0.000 2.456 487 F HA 0.116 4.934 4.527 0.485 0.000 0.298 487 F C 2.254 177.990 175.800 -0.106 0.000 1.104 487 F CA 0.755 58.672 58.000 -0.137 0.000 1.435 487 F CB -0.474 38.433 39.000 -0.155 0.000 1.078 487 F HN 0.703 nan 8.300 nan 0.000 0.546 488 D N -0.941 119.536 120.400 0.129 0.000 2.117 488 D HA -0.264 4.666 4.640 0.483 0.000 0.198 488 D C 2.186 178.517 176.300 0.052 0.000 0.982 488 D CA 1.220 55.265 54.000 0.075 0.000 0.828 488 D CB -0.388 40.456 40.800 0.072 0.000 0.967 488 D HN 0.352 nan 8.370 nan 0.000 0.464 489 Y N 0.820 121.088 120.300 -0.054 0.000 2.145 489 Y HA -0.142 4.697 4.550 0.482 0.000 0.286 489 Y C 2.070 177.904 175.900 -0.109 0.000 1.145 489 Y CA 1.563 59.615 58.100 -0.080 0.000 1.148 489 Y CB -0.389 38.016 38.460 -0.091 0.000 0.981 489 Y HN -0.005 nan 8.280 nan 0.000 0.507 490 L N 0.308 121.493 121.223 -0.064 0.000 1.990 490 L HA -0.294 4.336 4.340 0.483 0.000 0.213 490 L C 2.851 179.596 176.870 -0.207 0.000 1.072 490 L CA 2.002 56.735 54.840 -0.178 0.000 0.755 490 L CB -0.723 41.229 42.059 -0.179 0.000 0.889 490 L HN 0.228 nan 8.230 nan 0.000 0.432 491 R N -0.067 120.356 120.500 -0.128 0.000 2.097 491 R HA -0.252 4.377 4.340 0.483 0.000 0.236 491 R C 2.559 178.772 176.300 -0.145 0.000 1.135 491 R CA 2.261 58.304 56.100 -0.095 0.000 0.934 491 R CB -0.568 29.703 30.300 -0.048 0.000 0.846 491 R HN 0.312 nan 8.270 nan 0.000 0.431 492 S N -0.251 115.342 115.700 -0.179 0.000 2.372 492 S HA -0.143 4.617 4.470 0.483 0.000 0.227 492 S C 2.044 176.454 174.600 -0.317 0.000 1.044 492 S CA 1.912 59.988 58.200 -0.206 0.000 1.050 492 S CB -0.388 62.689 63.200 -0.206 0.000 0.901 492 S HN 0.298 nan 8.310 nan 0.000 0.447 493 V N 1.823 121.423 119.914 -0.524 0.000 2.343 493 V HA -0.134 4.276 4.120 0.483 0.000 0.247 493 V C 2.492 178.133 176.094 -0.755 0.000 1.051 493 V CA 1.973 63.847 62.300 -0.711 0.000 1.036 493 V CB -0.751 30.542 31.823 -0.883 0.000 0.654 493 V HN 0.486 nan 8.190 nan 0.000 0.451 494 L N -0.483 120.470 121.223 -0.450 0.000 2.141 494 L HA -0.151 4.479 4.340 0.483 0.000 0.209 494 L C 2.562 179.420 176.870 -0.020 0.000 1.094 494 L CA 1.438 56.149 54.840 -0.214 0.000 0.763 494 L CB -0.545 41.500 42.059 -0.022 0.000 0.908 494 L HN 0.378 nan 8.230 nan 0.000 0.437 495 E N -0.045 120.136 120.200 -0.032 0.000 2.110 495 E HA -0.216 4.424 4.350 0.483 0.000 0.193 495 E C 1.654 178.326 176.600 0.120 0.000 0.988 495 E CA 1.165 57.629 56.400 0.107 0.000 0.804 495 E CB -0.003 29.732 29.700 0.057 0.000 0.745 495 E HN 0.443 nan 8.360 nan 0.000 0.458 496 D N 0.081 120.475 120.400 -0.009 0.000 2.144 496 D HA -0.133 4.797 4.640 0.483 0.000 0.199 496 D C 1.636 178.057 176.300 0.201 0.000 0.984 496 D CA 0.799 54.818 54.000 0.033 0.000 0.834 496 D CB -0.144 40.628 40.800 -0.046 0.000 0.955 496 D HN 0.107 nan 8.370 nan 0.000 0.465 497 F N 0.160 120.135 119.950 0.040 0.000 2.216 497 F HA -0.080 4.737 4.527 0.482 0.000 0.300 497 F C 2.131 177.991 175.800 0.102 0.000 1.085 497 F CA 0.029 58.060 58.000 0.051 0.000 1.326 497 F CB -1.166 37.863 39.000 0.048 0.000 1.027 497 F HN -0.050 nan 8.300 nan 0.000 0.497 498 F N 1.473 121.529 119.950 0.176 0.000 2.128 498 F HA -0.162 4.656 4.527 0.485 0.000 0.295 498 F C 2.682 178.522 175.800 0.068 0.000 1.100 498 F CA 2.146 60.205 58.000 0.099 0.000 1.260 498 F CB -1.044 37.997 39.000 0.067 0.000 1.009 498 F HN 0.008 nan 8.300 nan 0.000 0.476 499 T N -1.150 113.233 114.554 -0.285 0.000 2.904 499 T HA 0.047 4.687 4.350 0.483 0.000 0.267 499 T C 2.005 176.585 174.700 -0.200 0.000 1.059 499 T CA 0.784 62.648 62.100 -0.394 0.000 1.137 499 T CB -0.990 67.761 68.868 -0.195 0.000 0.879 499 T HN 0.255 nan 8.240 nan 0.000 0.467 500 A N 1.478 124.257 122.820 -0.068 0.000 2.248 500 A HA 0.304 4.914 4.320 0.483 0.000 0.210 500 A C 1.633 179.189 177.584 -0.047 0.000 1.174 500 A CA 1.034 53.053 52.037 -0.030 0.000 0.750 500 A CB -0.882 18.138 19.000 0.034 0.000 0.780 500 A HN 0.828 nan 8.150 nan 0.000 0.478 501 T N -5.152 109.356 114.554 -0.077 0.000 2.598 501 T HA 0.819 5.459 4.350 0.483 0.000 0.254 501 T C -0.233 174.413 174.700 -0.090 0.000 0.889 501 T CA 0.651 62.717 62.100 -0.057 0.000 1.091 501 T CB 1.308 70.172 68.868 -0.007 0.000 1.437 501 T HN 1.178 nan 8.240 nan 0.000 0.542 502 E N 0.000 120.173 120.200 -0.045 0.000 2.725 502 E HA 0.000 4.640 4.350 0.483 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