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 2of2_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 DNEYTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 0.000 176.468 176.600 -0.219 0.000 0.988 231 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 231 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 232 P HA -0.006 nan 4.420 nan 0.000 0.271 232 P C 0.817 177.669 177.300 -0.746 0.000 1.218 232 P CA -0.391 62.202 63.100 -0.845 0.000 0.780 232 P CB 0.305 31.009 31.700 -1.661 0.000 0.901 233 W N 2.446 123.470 121.300 -0.459 0.000 2.341 233 W HA -0.164 4.496 4.660 0.000 0.000 0.283 233 W C 1.021 177.509 176.519 -0.052 0.000 1.215 233 W CA 0.755 58.012 57.345 -0.147 0.000 1.211 233 W CB -1.548 27.921 29.460 0.014 0.000 1.131 233 W HN 0.509 nan 8.180 nan 0.000 0.552 234 W N 1.551 122.354 121.300 -0.829 0.000 3.077 234 W HA 0.269 4.929 4.660 0.000 0.000 0.245 234 W C 1.198 177.563 176.519 -0.257 0.000 1.316 234 W CA 0.946 57.867 57.345 -0.707 0.000 1.537 234 W CB -0.991 27.822 29.460 -1.078 0.000 1.131 234 W HN -0.063 nan 8.180 nan 0.000 0.695 235 E N -0.058 119.914 120.200 -0.380 0.000 2.541 235 E HA -0.023 4.327 4.350 0.000 0.000 0.219 235 E C -0.335 176.203 176.600 -0.103 0.000 0.922 235 E CA -0.172 56.112 56.400 -0.193 0.000 1.095 235 E CB 0.130 29.667 29.700 -0.272 0.000 1.112 235 E HN 0.029 nan 8.360 nan 0.000 0.516 236 D N 1.300 121.660 120.400 -0.066 0.000 2.383 236 D HA -0.008 4.633 4.640 0.000 0.000 0.252 236 D C 0.653 176.981 176.300 0.048 0.000 1.166 236 D CA 0.181 54.209 54.000 0.047 0.000 0.879 236 D CB 1.128 42.014 40.800 0.143 0.000 1.164 236 D HN -0.166 nan 8.370 nan 0.000 0.462 237 E N 2.718 122.878 120.200 -0.067 0.000 2.265 237 E HA -0.109 4.241 4.350 0.000 0.000 0.196 237 E C 1.052 177.485 176.600 -0.279 0.000 0.996 237 E CA 0.938 57.174 56.400 -0.274 0.000 0.832 237 E CB -0.067 29.270 29.700 -0.606 0.000 0.756 237 E HN 0.657 nan 8.360 nan 0.000 0.491 238 W N 0.898 122.213 121.300 0.025 0.000 2.942 238 W HA 0.180 4.840 4.660 0.000 0.000 0.263 238 W C 0.468 177.026 176.519 0.066 0.000 1.296 238 W CA -0.239 57.123 57.345 0.029 0.000 1.504 238 W CB -0.040 29.433 29.460 0.023 0.000 1.096 238 W HN 0.074 nan 8.180 nan 0.000 0.639 239 E N 1.781 122.153 120.200 0.288 0.000 2.344 239 E HA 0.204 4.554 4.350 0.000 0.000 0.270 239 E C -0.352 176.381 176.600 0.222 0.000 1.021 239 E CA 0.165 56.721 56.400 0.260 0.000 0.887 239 E CB 0.869 30.768 29.700 0.332 0.000 0.997 239 E HN -0.101 nan 8.360 nan 0.000 0.429 240 V N 1.938 121.975 119.914 0.205 0.000 2.962 240 V HA 0.707 4.827 4.120 0.000 0.000 0.313 240 V C -2.580 173.618 176.094 0.174 0.000 1.099 240 V CA -2.686 59.743 62.300 0.215 0.000 0.971 240 V CB 1.676 33.669 31.823 0.284 0.000 1.028 240 V HN 0.597 nan 8.190 nan 0.000 0.430 241 P HA 0.318 nan 4.420 nan 0.000 0.268 241 P C 0.533 177.893 177.300 0.100 0.000 1.204 241 P CA -0.133 63.023 63.100 0.093 0.000 0.768 241 P CB 0.614 32.364 31.700 0.083 0.000 0.842 242 R N 2.408 122.942 120.500 0.056 0.000 2.159 242 R HA -0.201 4.139 4.340 0.000 0.000 0.237 242 R C 0.978 177.328 176.300 0.083 0.000 1.131 242 R CA 1.550 57.701 56.100 0.084 0.000 0.982 242 R CB -0.020 30.280 30.300 0.001 0.000 0.868 242 R HN 0.452 nan 8.270 nan 0.000 0.453 243 E N -0.696 119.528 120.200 0.041 0.000 2.265 243 E HA -0.131 4.219 4.350 0.000 0.000 0.196 243 E C 1.686 178.287 176.600 0.001 0.000 0.996 243 E CA 1.714 58.123 56.400 0.016 0.000 0.832 243 E CB -0.153 29.548 29.700 0.001 0.000 0.756 243 E HN 0.499 nan 8.360 nan 0.000 0.491 244 T N -1.956 112.608 114.554 0.017 0.000 3.118 244 T HA 0.057 4.407 4.350 0.000 0.000 0.260 244 T C 0.611 175.290 174.700 -0.035 0.000 1.139 244 T CA 0.208 62.259 62.100 -0.082 0.000 1.085 244 T CB -0.122 68.688 68.868 -0.096 0.000 0.934 244 T HN -0.049 nan 8.240 nan 0.000 0.518 245 L N 0.866 122.134 121.223 0.075 0.000 2.334 245 L HA 0.593 4.933 4.340 0.000 0.000 0.276 245 L C -0.195 176.702 176.870 0.046 0.000 1.014 245 L CA -1.040 53.861 54.840 0.102 0.000 0.815 245 L CB 2.058 44.210 42.059 0.154 0.000 1.268 245 L HN -0.018 nan 8.230 nan 0.000 0.428 246 K N 3.321 123.749 120.400 0.047 0.000 2.535 246 K HA 0.434 4.754 4.320 0.000 0.000 0.253 246 K C -1.553 175.055 176.600 0.013 0.000 0.953 246 K CA -0.774 55.529 56.287 0.027 0.000 0.863 246 K CB 1.213 33.749 32.500 0.059 0.000 1.111 246 K HN 0.352 nan 8.250 nan 0.000 0.431 247 L N 4.868 126.038 121.223 -0.088 0.000 2.361 247 L HA 0.122 4.462 4.340 0.000 0.000 0.278 247 L C 0.834 177.722 176.870 0.030 0.000 1.113 247 L CA 0.254 55.014 54.840 -0.132 0.000 0.849 247 L CB 1.292 43.028 42.059 -0.538 0.000 1.155 247 L HN 0.544 nan 8.230 nan 0.000 0.452 248 V N 1.454 121.479 119.914 0.184 0.000 2.806 248 V HA 0.207 4.328 4.120 0.000 0.000 0.239 248 V C 0.543 176.838 176.094 0.334 0.000 1.113 248 V CA 0.304 62.743 62.300 0.231 0.000 1.137 248 V CB 0.287 32.226 31.823 0.193 0.000 0.865 248 V HN 0.797 nan 8.190 nan 0.000 0.482 249 E N 0.404 120.792 120.200 0.314 0.000 2.292 249 E HA 0.392 4.743 4.350 0.000 0.000 0.272 249 E C -0.775 175.732 176.600 -0.155 0.000 0.881 249 E CA -0.738 55.726 56.400 0.107 0.000 0.754 249 E CB 2.150 31.862 29.700 0.020 0.000 1.201 249 E HN 0.198 nan 8.360 nan 0.000 0.425 250 R N 4.616 124.646 120.500 -0.784 0.000 2.265 250 R HA 0.228 4.568 4.340 0.000 0.000 0.314 250 R C 0.525 176.505 176.300 -0.533 0.000 1.053 250 R CA 0.029 55.383 56.100 -1.243 0.000 0.931 250 R CB 0.476 29.732 30.300 -1.740 0.000 1.024 250 R HN 0.609 nan 8.270 nan 0.000 0.457 251 L N 2.947 123.956 121.223 -0.357 0.000 2.513 251 L HA 0.394 4.734 4.340 0.000 0.000 0.222 251 L C 0.940 177.724 176.870 -0.144 0.000 1.096 251 L CA 0.103 54.847 54.840 -0.161 0.000 0.857 251 L CB 0.580 42.613 42.059 -0.044 0.000 1.026 251 L HN 0.791 nan 8.230 nan 0.000 0.469 252 G N -0.118 108.569 108.800 -0.189 0.000 2.655 252 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 252 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 252 G C -2.052 172.783 174.900 -0.107 0.000 1.485 252 G CA 0.043 45.074 45.100 -0.115 0.000 0.869 252 G HN 0.008 nan 8.290 nan 0.000 0.540 253 A N -0.185 122.592 122.820 -0.071 0.000 2.422 253 A HA 1.039 5.359 4.320 0.000 0.000 0.302 253 A C 0.205 177.776 177.584 -0.023 0.000 1.041 253 A CA 0.084 52.100 52.037 -0.035 0.000 0.708 253 A CB 1.965 20.936 19.000 -0.048 0.000 1.257 253 A HN 2.205 nan 8.150 nan 0.000 0.414 254 G N -0.635 108.159 108.800 -0.009 0.000 2.749 254 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 254 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 254 G C 0.323 175.150 174.900 -0.122 0.000 1.352 254 G CA 0.277 45.343 45.100 -0.056 0.000 0.789 254 G HN 0.766 nan 8.290 nan 0.000 0.509 255 Q N -1.286 118.337 119.800 -0.295 0.000 2.181 255 Q HA -0.067 4.273 4.340 0.000 0.000 0.205 255 Q C 1.162 176.847 176.000 -0.524 0.000 0.980 255 Q CA 1.922 57.415 55.803 -0.517 0.000 0.862 255 Q CB -0.178 28.035 28.738 -0.875 0.000 0.905 255 Q HN 0.446 nan 8.270 nan 0.000 0.429 256 F N -1.068 118.895 119.950 0.022 0.000 2.695 256 F HA 0.443 4.970 4.527 0.000 0.000 0.303 256 F C 0.982 176.790 175.800 0.013 0.000 1.091 256 F CA 0.433 58.446 58.000 0.020 0.000 1.300 256 F CB 1.071 40.104 39.000 0.055 0.000 1.071 256 F HN 0.168 nan 8.300 nan 0.000 0.578 257 G N -0.143 108.740 108.800 0.139 0.000 2.320 257 G HA2 0.203 4.163 3.960 0.000 0.000 0.274 257 G HA3 0.203 4.163 3.960 0.000 0.000 0.274 257 G C -1.442 173.545 174.900 0.146 0.000 1.324 257 G CA -1.027 44.150 45.100 0.128 0.000 0.957 257 G HN 0.037 nan 8.290 nan 0.000 0.481 258 E N -1.747 118.573 120.200 0.200 0.000 2.392 258 E HA 0.673 5.024 4.350 0.000 0.000 0.269 258 E C -1.241 175.512 176.600 0.255 0.000 0.924 258 E CA -0.976 55.552 56.400 0.214 0.000 0.784 258 E CB 3.054 32.970 29.700 0.360 0.000 1.292 258 E HN 0.422 nan 8.360 nan 0.000 0.447 259 V N 1.429 121.437 119.914 0.156 0.000 2.525 259 V HA 0.410 4.530 4.120 0.000 0.000 0.299 259 V C -1.371 174.769 176.094 0.078 0.000 1.034 259 V CA -0.796 61.596 62.300 0.154 0.000 0.863 259 V CB 0.773 32.641 31.823 0.075 0.000 0.999 259 V HN 0.595 nan 8.190 nan 0.000 0.423 260 W N 3.804 125.078 121.300 -0.043 0.000 2.799 260 W HA 0.722 5.382 4.660 0.000 0.000 0.349 260 W C -0.046 176.420 176.519 -0.089 0.000 1.100 260 W CA -0.864 56.445 57.345 -0.061 0.000 1.174 260 W CB 1.704 31.109 29.460 -0.092 0.000 1.427 260 W HN 0.318 nan 8.180 nan 0.000 0.547 261 M N 2.449 122.120 119.600 0.118 0.000 2.209 261 M HA 0.680 5.160 4.480 0.000 0.000 0.355 261 M C -0.292 175.925 176.300 -0.139 0.000 1.171 261 M CA 0.238 55.455 55.300 -0.138 0.000 1.069 261 M CB 0.471 32.933 32.600 -0.230 0.000 1.622 261 M HN 0.655 nan 8.290 nan 0.000 0.459 262 G N 3.687 112.297 108.800 -0.316 0.000 2.706 262 G HA2 0.623 4.583 3.960 0.000 0.000 0.307 262 G HA3 0.623 4.583 3.960 0.000 0.000 0.307 262 G C -2.401 172.200 174.900 -0.498 0.000 1.307 262 G CA -0.417 44.526 45.100 -0.263 0.000 0.790 262 G HN 0.601 nan 8.290 nan 0.000 0.503 263 Y N -0.828 119.472 120.300 -0.000 0.000 2.425 263 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 263 Y C -0.955 174.997 175.900 0.087 0.000 0.969 263 Y CA -0.700 57.420 58.100 0.034 0.000 1.052 263 Y CB 2.433 40.883 38.460 -0.017 0.000 1.215 263 Y HN 0.610 nan 8.280 nan 0.000 0.451 264 Y N 3.401 123.806 120.300 0.175 0.000 2.328 264 Y HA 0.289 4.839 4.550 0.000 0.000 0.337 264 Y C 0.501 176.465 175.900 0.107 0.000 1.008 264 Y CA -1.030 57.147 58.100 0.129 0.000 1.129 264 Y CB 0.635 39.179 38.460 0.140 0.000 1.185 264 Y HN 0.853 nan 8.280 nan 0.000 0.476 265 N N 4.514 122.846 118.700 -0.613 0.000 2.716 265 N HA -0.297 4.443 4.740 0.000 0.000 0.250 265 N C 1.007 176.363 175.510 -0.256 0.000 1.033 265 N CA 0.532 53.302 53.050 -0.466 0.000 0.727 265 N CB -0.902 37.258 38.487 -0.546 0.000 0.950 265 N HN 1.241 nan 8.380 nan 0.000 0.541 266 G N -0.332 108.337 108.800 -0.218 0.000 2.562 266 G HA2 -0.409 3.551 3.960 0.000 0.000 0.241 266 G HA3 -0.409 3.551 3.960 0.000 0.000 0.241 266 G C 0.558 175.200 174.900 -0.431 0.000 1.120 266 G CA 0.952 45.830 45.100 -0.370 0.000 0.673 266 G HN 0.655 nan 8.290 nan 0.000 0.519 267 H N 0.474 119.567 119.070 0.038 0.000 2.639 267 H HA 0.205 4.761 4.556 0.000 0.000 0.267 267 H C 0.628 176.110 175.328 0.257 0.000 0.958 267 H CA 1.189 57.286 56.048 0.081 0.000 1.221 267 H CB 0.348 30.137 29.762 0.046 0.000 1.446 267 H HN 0.377 nan 8.280 nan 0.000 0.512 268 T N 2.383 117.182 114.554 0.409 0.000 2.733 268 T HA 0.162 4.512 4.350 0.000 0.000 0.294 268 T C 0.389 175.287 174.700 0.330 0.000 0.956 268 T CA -0.518 61.810 62.100 0.380 0.000 0.987 268 T CB 1.813 70.897 68.868 0.360 0.000 0.920 268 T HN 0.079 nan 8.240 nan 0.000 0.470 269 K N 3.230 123.741 120.400 0.186 0.000 2.412 269 K HA 0.349 4.669 4.320 0.000 0.000 0.281 269 K C -0.018 176.546 176.600 -0.059 0.000 1.027 269 K CA -0.239 55.928 56.287 -0.200 0.000 0.989 269 K CB 0.160 32.552 32.500 -0.181 0.000 0.935 269 K HN 0.520 nan 8.250 nan 0.000 0.475 270 V N -0.223 119.568 119.914 -0.205 0.000 3.160 270 V HA 0.863 4.983 4.120 0.000 0.000 0.310 270 V C -1.156 174.864 176.094 -0.124 0.000 1.181 270 V CA -1.232 61.028 62.300 -0.066 0.000 1.047 270 V CB 1.734 33.609 31.823 0.086 0.000 1.068 270 V HN 0.747 nan 8.190 nan 0.000 0.441 271 A N 0.945 123.746 122.820 -0.033 0.000 2.318 271 A HA 0.868 5.189 4.320 0.000 0.000 0.324 271 A C -0.792 176.792 177.584 -0.000 0.000 1.170 271 A CA -0.669 51.389 52.037 0.034 0.000 0.810 271 A CB 1.498 20.544 19.000 0.078 0.000 1.198 271 A HN 1.405 nan 8.150 nan 0.000 0.484 272 V N 3.190 123.112 119.914 0.013 0.000 2.376 272 V HA 0.340 4.460 4.120 0.000 0.000 0.287 272 V C 0.066 176.180 176.094 0.034 0.000 1.015 272 V CA -0.607 61.666 62.300 -0.045 0.000 0.834 272 V CB 1.409 33.094 31.823 -0.230 0.000 1.001 272 V HN 0.894 nan 8.190 nan 0.000 0.428 273 K N 3.747 124.207 120.400 0.100 0.000 2.253 273 K HA 0.522 4.842 4.320 0.000 0.000 0.277 273 K C 0.092 176.920 176.600 0.381 0.000 1.053 273 K CA -0.165 56.264 56.287 0.236 0.000 0.892 273 K CB 0.924 33.557 32.500 0.222 0.000 1.102 273 K HN 0.796 nan 8.250 nan 0.000 0.469 274 S N 4.376 120.268 115.700 0.321 0.000 2.454 274 S HA 0.355 4.825 4.470 0.000 0.000 0.306 274 S C -0.573 174.071 174.600 0.073 0.000 1.100 274 S CA -1.112 57.286 58.200 0.330 0.000 1.087 274 S CB 1.280 64.672 63.200 0.319 0.000 1.019 274 S HN 0.551 nan 8.310 nan 0.000 0.480 275 L N 2.575 123.603 121.223 -0.325 0.000 2.305 275 L HA 0.477 4.817 4.340 0.000 0.000 0.281 275 L C 0.194 176.925 176.870 -0.231 0.000 1.085 275 L CA -0.190 54.277 54.840 -0.621 0.000 0.813 275 L CB 0.735 41.975 42.059 -1.365 0.000 1.157 275 L HN 0.877 nan 8.230 nan 0.000 0.436 276 K N 4.217 124.557 120.400 -0.101 0.000 2.338 276 K HA 0.144 4.464 4.320 0.000 0.000 0.290 276 K C -0.356 176.216 176.600 -0.046 0.000 1.069 276 K CA -0.233 56.035 56.287 -0.031 0.000 0.941 276 K CB 0.329 32.839 32.500 0.018 0.000 1.023 276 K HN 0.694 nan 8.250 nan 0.000 0.477 277 Q N 2.252 122.019 119.800 -0.055 0.000 2.262 277 Q HA 0.037 4.378 4.340 0.000 0.000 0.298 277 Q C 1.060 177.049 176.000 -0.018 0.000 1.083 277 Q CA 1.642 57.416 55.803 -0.049 0.000 0.962 277 Q CB 0.611 29.320 28.738 -0.048 0.000 1.104 277 Q HN 0.997 nan 8.270 nan 0.000 0.376 278 G N 1.256 110.051 108.800 -0.009 0.000 2.225 278 G HA2 -0.368 3.593 3.960 0.000 0.000 0.254 278 G HA3 -0.368 3.593 3.960 0.000 0.000 0.254 278 G C 1.033 175.958 174.900 0.042 0.000 0.988 278 G CA 0.586 45.694 45.100 0.012 0.000 0.625 278 G HN 0.760 nan 8.290 nan 0.000 0.527 279 S N -0.323 115.416 115.700 0.064 0.000 2.428 279 S HA 0.431 4.901 4.470 0.000 0.000 0.230 279 S C 1.051 175.792 174.600 0.236 0.000 1.014 279 S CA 1.644 59.934 58.200 0.150 0.000 0.957 279 S CB -0.263 63.048 63.200 0.185 0.000 0.784 279 S HN 1.866 nan 8.310 nan 0.000 0.499 280 M N -1.186 118.490 119.600 0.127 0.000 2.895 280 M HA 0.483 4.963 4.480 0.000 0.000 0.271 280 M C -0.761 175.553 176.300 0.023 0.000 1.174 280 M CA -0.729 54.610 55.300 0.066 0.000 0.816 280 M CB 1.305 33.895 32.600 -0.018 0.000 1.647 280 M HN -0.119 nan 8.290 nan 0.000 0.506 281 S N 0.844 116.553 115.700 0.014 0.000 2.537 281 S HA 0.307 4.777 4.470 0.000 0.000 0.286 281 S C -1.954 172.674 174.600 0.048 0.000 1.299 281 S CA -0.712 57.501 58.200 0.023 0.000 1.067 281 S CB 0.447 63.659 63.200 0.019 0.000 0.864 281 S HN 0.590 nan 8.310 nan 0.000 0.494 282 P HA -0.059 nan 4.420 nan 0.000 0.217 282 P C 0.912 178.288 177.300 0.126 0.000 1.150 282 P CA 0.966 64.110 63.100 0.074 0.000 0.832 282 P CB 0.096 31.814 31.700 0.031 0.000 0.787 283 D N -0.511 119.934 120.400 0.075 0.000 2.117 283 D HA -0.139 4.501 4.640 0.000 0.000 0.197 283 D C 1.915 178.248 176.300 0.054 0.000 0.987 283 D CA 1.374 55.410 54.000 0.059 0.000 0.829 283 D CB -0.584 40.238 40.800 0.036 0.000 0.961 283 D HN -0.043 nan 8.370 nan 0.000 0.460 284 A N -0.444 122.408 122.820 0.053 0.000 1.902 284 A HA -0.107 4.213 4.320 0.000 0.000 0.217 284 A C 2.164 179.776 177.584 0.046 0.000 1.181 284 A CA 1.229 53.280 52.037 0.024 0.000 0.623 284 A CB -1.191 17.807 19.000 -0.003 0.000 0.818 284 A HN 0.419 nan 8.150 nan 0.000 0.443 285 F N 0.546 120.462 119.950 -0.057 0.000 2.075 285 F HA -0.128 4.400 4.527 0.000 0.000 0.297 285 F C 1.891 177.672 175.800 -0.031 0.000 1.113 285 F CA 1.841 59.814 58.000 -0.045 0.000 1.218 285 F CB -0.317 38.673 39.000 -0.017 0.000 0.984 285 F HN 0.122 nan 8.300 nan 0.000 0.472 286 L N -0.194 121.075 121.223 0.078 0.000 2.362 286 L HA -0.128 4.212 4.340 0.000 0.000 0.219 286 L C 2.637 179.446 176.870 -0.102 0.000 1.134 286 L CA 0.704 55.521 54.840 -0.037 0.000 0.807 286 L CB -1.029 41.070 42.059 0.067 0.000 0.927 286 L HN 0.272 nan 8.230 nan 0.000 0.447 287 A N 0.178 122.952 122.820 -0.078 0.000 1.940 287 A HA -0.278 4.042 4.320 0.000 0.000 0.219 287 A C 2.297 179.807 177.584 -0.124 0.000 1.176 287 A CA 2.001 53.990 52.037 -0.081 0.000 0.631 287 A CB -0.434 18.534 19.000 -0.054 0.000 0.814 287 A HN 0.522 nan 8.150 nan 0.000 0.446 288 E N -0.120 119.978 120.200 -0.170 0.000 2.072 288 E HA -0.101 4.249 4.350 0.000 0.000 0.191 288 E C 2.103 178.577 176.600 -0.210 0.000 0.985 288 E CA 1.006 57.301 56.400 -0.173 0.000 0.801 288 E CB -0.274 29.305 29.700 -0.201 0.000 0.750 288 E HN 0.531 nan 8.360 nan 0.000 0.452 289 A N 1.378 124.048 122.820 -0.249 0.000 1.902 289 A HA -0.205 4.116 4.320 0.000 0.000 0.217 289 A C 1.948 179.336 177.584 -0.328 0.000 1.181 289 A CA 1.580 53.450 52.037 -0.280 0.000 0.623 289 A CB -0.623 18.230 19.000 -0.244 0.000 0.818 289 A HN 0.283 nan 8.150 nan 0.000 0.443 290 N N -0.083 118.469 118.700 -0.247 0.000 2.166 290 N HA -0.137 4.603 4.740 0.000 0.000 0.186 290 N C 1.683 177.055 175.510 -0.229 0.000 1.019 290 N CA 1.478 54.390 53.050 -0.230 0.000 0.856 290 N CB -0.532 37.877 38.487 -0.129 0.000 0.993 290 N HN 0.591 nan 8.380 nan 0.000 0.426 291 L N 0.372 121.475 121.223 -0.201 0.000 2.109 291 L HA 0.019 4.359 4.340 0.000 0.000 0.207 291 L C 2.093 178.755 176.870 -0.347 0.000 1.086 291 L CA 0.857 55.580 54.840 -0.196 0.000 0.760 291 L CB -0.105 41.872 42.059 -0.137 0.000 0.910 291 L HN 0.061 nan 8.230 nan 0.000 0.437 292 M N -0.523 118.836 119.600 -0.403 0.000 2.279 292 M HA -0.213 4.268 4.480 0.000 0.000 0.264 292 M C 2.035 178.085 176.300 -0.417 0.000 1.062 292 M CA 1.573 56.584 55.300 -0.482 0.000 1.099 292 M CB -0.208 32.148 32.600 -0.406 0.000 1.394 292 M HN 0.163 nan 8.290 nan 0.000 0.426 293 K N -0.075 120.036 120.400 -0.482 0.000 2.147 293 K HA -0.145 4.175 4.320 0.000 0.000 0.205 293 K C 1.831 178.313 176.600 -0.198 0.000 1.049 293 K CA 0.875 56.845 56.287 -0.530 0.000 0.936 293 K CB -0.037 32.005 32.500 -0.763 0.000 0.722 293 K HN 0.330 nan 8.250 nan 0.000 0.446 294 Q N -0.090 119.593 119.800 -0.195 0.000 2.425 294 Q HA 0.124 4.464 4.340 0.000 0.000 0.204 294 Q C 0.304 176.212 176.000 -0.153 0.000 0.933 294 Q CA 0.546 56.285 55.803 -0.107 0.000 0.939 294 Q CB 0.585 29.291 28.738 -0.054 0.000 1.044 294 Q HN 0.277 nan 8.270 nan 0.000 0.513 295 L N 1.906 122.986 121.223 -0.239 0.000 2.502 295 L HA 0.311 4.651 4.340 0.000 0.000 0.247 295 L C -0.588 176.255 176.870 -0.046 0.000 1.180 295 L CA -0.117 54.638 54.840 -0.142 0.000 0.956 295 L CB 0.814 42.599 42.059 -0.457 0.000 1.282 295 L HN -0.129 nan 8.230 nan 0.000 0.470 296 Q N 2.262 122.088 119.800 0.044 0.000 2.290 296 Q HA 0.504 4.844 4.340 0.000 0.000 0.259 296 Q C -0.907 175.000 176.000 -0.155 0.000 0.941 296 Q CA -0.450 55.336 55.803 -0.028 0.000 0.912 296 Q CB 2.361 31.114 28.738 0.024 0.000 1.244 296 Q HN 0.311 nan 8.270 nan 0.000 0.441 297 H N 1.254 120.121 119.070 -0.338 0.000 3.094 297 H HA 0.041 4.597 4.556 0.000 0.000 0.335 297 H C -0.060 175.107 175.328 -0.268 0.000 1.254 297 H CA -0.303 55.444 56.048 -0.502 0.000 1.240 297 H CB 1.524 30.624 29.762 -1.104 0.000 1.936 297 H HN 0.619 nan 8.280 nan 0.000 0.536 298 Q N 1.617 121.188 119.800 -0.381 0.000 2.234 298 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 298 Q C 1.229 177.249 176.000 0.034 0.000 0.980 298 Q CA 1.083 56.801 55.803 -0.140 0.000 0.869 298 Q CB 0.187 28.805 28.738 -0.200 0.000 0.912 298 Q HN 0.437 nan 8.270 nan 0.000 0.436 299 R N -0.081 120.564 120.500 0.240 0.000 2.310 299 R HA 0.145 4.485 4.340 0.000 0.000 0.202 299 R C -0.148 176.185 176.300 0.055 0.000 0.933 299 R CA 0.040 56.202 56.100 0.103 0.000 1.054 299 R CB 0.196 30.529 30.300 0.055 0.000 0.985 299 R HN 0.061 nan 8.270 nan 0.000 0.489 300 L N 0.102 121.369 121.223 0.073 0.000 2.365 300 L HA 0.290 4.630 4.340 0.000 0.000 0.273 300 L C -0.050 176.881 176.870 0.102 0.000 1.000 300 L CA -0.855 54.063 54.840 0.130 0.000 0.819 300 L CB 2.006 44.145 42.059 0.134 0.000 1.284 300 L HN -0.297 nan 8.230 nan 0.000 0.418 301 V N 3.089 123.089 119.914 0.144 0.000 2.539 301 V HA 0.003 4.123 4.120 0.000 0.000 0.300 301 V C 0.638 176.767 176.094 0.057 0.000 1.019 301 V CA 0.018 62.360 62.300 0.069 0.000 1.160 301 V CB 0.242 32.103 31.823 0.062 0.000 0.901 301 V HN 0.647 nan 8.190 nan 0.000 0.481 302 R N 4.526 125.037 120.500 0.018 0.000 2.390 302 R HA 0.390 4.730 4.340 0.000 0.000 0.291 302 R C -0.643 175.700 176.300 0.073 0.000 1.070 302 R CA -0.514 55.624 56.100 0.063 0.000 1.014 302 R CB 0.743 31.145 30.300 0.171 0.000 1.007 302 R HN 0.600 nan 8.270 nan 0.000 0.466 303 L N 5.205 126.472 121.223 0.074 0.000 2.416 303 L HA 0.128 4.468 4.340 0.000 0.000 0.272 303 L C -0.366 176.743 176.870 0.399 0.000 1.161 303 L CA 0.716 55.598 54.840 0.071 0.000 0.845 303 L CB 0.447 42.401 42.059 -0.175 0.000 1.119 303 L HN 0.726 nan 8.230 nan 0.000 0.464 304 Y N 3.882 124.239 120.300 0.094 0.000 2.472 304 Y HA 0.665 5.215 4.550 0.000 0.000 0.288 304 Y C 0.892 176.932 175.900 0.233 0.000 1.154 304 Y CA 0.170 58.340 58.100 0.117 0.000 1.238 304 Y CB -0.087 38.373 38.460 0.000 0.000 1.287 304 Y HN 0.740 nan 8.280 nan 0.000 0.524 305 A N -0.828 122.211 122.820 0.365 0.000 2.467 305 A HA 0.661 4.981 4.320 0.000 0.000 0.301 305 A C -1.740 175.985 177.584 0.235 0.000 1.126 305 A CA -0.005 52.231 52.037 0.332 0.000 0.632 305 A CB 0.621 19.727 19.000 0.176 0.000 1.331 305 A HN 0.250 nan 8.150 nan 0.000 0.482 306 V N -2.879 117.176 119.914 0.236 0.000 3.087 306 V HA 0.881 5.001 4.120 0.000 0.000 0.306 306 V C -1.271 174.934 176.094 0.185 0.000 1.187 306 V CA -0.776 61.641 62.300 0.195 0.000 0.999 306 V CB 1.499 33.408 31.823 0.144 0.000 1.049 306 V HN 1.239 nan 8.190 nan 0.000 0.431 307 V N 2.489 122.501 119.914 0.162 0.000 2.357 307 V HA 0.382 4.502 4.120 0.000 0.000 0.281 307 V C 1.046 177.135 176.094 -0.008 0.000 1.015 307 V CA 0.476 62.809 62.300 0.054 0.000 0.827 307 V CB 1.433 33.266 31.823 0.018 0.000 1.018 307 V HN 1.152 nan 8.190 nan 0.000 0.432 308 T N 0.081 114.609 114.554 -0.042 0.000 3.324 308 T HA 0.304 4.654 4.350 0.000 0.000 0.250 308 T C 0.460 175.086 174.700 -0.124 0.000 1.059 308 T CA 0.621 62.693 62.100 -0.047 0.000 0.951 308 T CB -0.084 68.782 68.868 -0.002 0.000 1.030 308 T HN 0.853 nan 8.240 nan 0.000 0.576 309 Q N 0.891 120.581 119.800 -0.183 0.000 2.312 309 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 309 Q C -0.401 175.479 176.000 -0.200 0.000 0.995 309 Q CA -0.982 54.704 55.803 -0.194 0.000 0.853 309 Q CB 0.517 29.113 28.738 -0.237 0.000 1.300 309 Q HN 0.765 nan 8.270 nan 0.000 0.448 310 E N 3.254 123.357 120.200 -0.161 0.000 2.414 310 E HA 0.201 4.551 4.350 0.000 0.000 0.263 310 E C -1.893 174.583 176.600 -0.206 0.000 1.000 310 E CA -1.326 54.971 56.400 -0.171 0.000 0.914 310 E CB 0.464 30.094 29.700 -0.117 0.000 0.948 310 E HN 0.602 nan 8.360 nan 0.000 0.444 311 P HA 0.132 nan 4.420 nan 0.000 0.276 311 P C -0.269 176.804 177.300 -0.378 0.000 1.243 311 P CA -0.037 62.912 63.100 -0.253 0.000 0.768 311 P CB 0.574 32.175 31.700 -0.164 0.000 0.856 312 I N 3.823 124.255 120.570 -0.229 0.000 2.648 312 I HA 0.012 4.182 4.170 0.000 0.000 0.284 312 I C 0.221 176.434 176.117 0.160 0.000 1.153 312 I CA 0.351 61.593 61.300 -0.096 0.000 1.426 312 I CB -0.222 37.767 38.000 -0.017 0.000 1.381 312 I HN 0.294 nan 8.210 nan 0.000 0.571 313 Y N 5.838 126.242 120.300 0.174 0.000 2.485 313 Y HA 0.615 5.165 4.550 0.000 0.000 0.345 313 Y C 0.024 176.069 175.900 0.242 0.000 0.998 313 Y CA -1.531 56.702 58.100 0.222 0.000 1.059 313 Y CB 1.632 40.165 38.460 0.122 0.000 1.234 313 Y HN 0.287 nan 8.280 nan 0.000 0.461 314 I N 4.632 125.422 120.570 0.367 0.000 2.439 314 I HA 0.351 4.521 4.170 0.000 0.000 0.285 314 I C -1.178 175.006 176.117 0.112 0.000 1.021 314 I CA -0.679 60.710 61.300 0.149 0.000 1.091 314 I CB 1.420 39.389 38.000 -0.051 0.000 1.242 314 I HN 0.328 nan 8.210 nan 0.000 0.439 315 I N 5.886 126.527 120.570 0.117 0.000 2.359 315 I HA 0.446 4.617 4.170 0.000 0.000 0.294 315 I C 0.589 176.733 176.117 0.045 0.000 0.987 315 I CA 0.011 61.367 61.300 0.092 0.000 1.225 315 I CB 1.816 39.912 38.000 0.160 0.000 1.366 315 I HN 0.594 nan 8.210 nan 0.000 0.466 316 T N 0.932 115.412 114.554 -0.124 0.000 2.831 316 T HA 0.515 4.865 4.350 0.000 0.000 0.287 316 T C -0.351 173.812 174.700 -0.895 0.000 1.070 316 T CA -0.968 60.910 62.100 -0.370 0.000 1.010 316 T CB 1.300 70.056 68.868 -0.187 0.000 1.264 316 T HN 0.611 nan 8.240 nan 0.000 0.532 317 E N 0.087 119.640 120.200 -1.079 0.000 2.442 317 E HA 0.084 4.434 4.350 0.000 0.000 0.262 317 E C -1.352 175.067 176.600 -0.303 0.000 1.004 317 E CA -0.504 55.382 56.400 -0.856 0.000 0.928 317 E CB 0.281 29.780 29.700 -0.336 0.000 0.937 317 E HN 0.601 nan 8.360 nan 0.000 0.446 318 Y N 4.830 124.970 120.300 -0.267 0.000 2.323 318 Y HA 0.263 4.814 4.550 0.000 0.000 0.331 318 Y C -0.651 175.186 175.900 -0.104 0.000 1.092 318 Y CA -0.882 57.125 58.100 -0.155 0.000 1.150 318 Y CB 0.970 39.359 38.460 -0.118 0.000 1.200 318 Y HN 0.438 nan 8.280 nan 0.000 0.472 319 M N 5.553 124.698 119.600 -0.758 0.000 2.044 319 M HA 0.163 4.644 4.480 0.000 0.000 0.333 319 M C 0.799 176.571 176.300 -0.881 0.000 1.004 319 M CA -0.589 54.349 55.300 -0.604 0.000 0.954 319 M CB 1.169 33.551 32.600 -0.364 0.000 1.468 319 M HN 0.802 nan 8.290 nan 0.000 0.414 320 E N 2.572 122.393 120.200 -0.630 0.000 2.171 320 E HA -0.150 4.201 4.350 0.000 0.000 0.197 320 E C 0.692 177.145 176.600 -0.245 0.000 0.997 320 E CA 1.672 57.844 56.400 -0.379 0.000 0.810 320 E CB 0.242 29.887 29.700 -0.091 0.000 0.738 320 E HN 0.522 nan 8.360 nan 0.000 0.467 321 N N -0.157 118.378 118.700 -0.276 0.000 2.251 321 N HA 0.163 4.903 4.740 0.000 0.000 0.217 321 N C 0.413 175.835 175.510 -0.147 0.000 1.124 321 N CA 0.678 53.604 53.050 -0.208 0.000 0.843 321 N CB 0.704 38.928 38.487 -0.438 0.000 1.024 321 N HN 0.237 nan 8.380 nan 0.000 0.501 322 G N 1.010 109.702 108.800 -0.180 0.000 2.575 322 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 322 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 322 G C -0.098 174.750 174.900 -0.087 0.000 1.264 322 G CA -0.003 45.031 45.100 -0.111 0.000 0.935 322 G HN 0.336 nan 8.290 nan 0.000 0.568 323 S N -0.776 114.905 115.700 -0.032 0.000 2.564 323 S HA 0.363 4.833 4.470 0.000 0.000 0.278 323 S C 1.583 176.207 174.600 0.040 0.000 1.333 323 S CA 0.366 58.555 58.200 -0.019 0.000 1.048 323 S CB 1.099 64.290 63.200 -0.015 0.000 0.900 323 S HN 1.601 nan 8.310 nan 0.000 0.505 324 L N 6.651 127.891 121.223 0.028 0.000 2.012 324 L HA -0.015 4.326 4.340 0.000 0.000 0.210 324 L C 2.436 179.377 176.870 0.119 0.000 1.073 324 L CA 1.951 56.845 54.840 0.091 0.000 0.748 324 L CB -0.976 41.109 42.059 0.044 0.000 0.891 324 L HN 0.664 nan 8.230 nan 0.000 0.431 325 V N -0.250 119.707 119.914 0.072 0.000 2.392 325 V HA -0.307 3.813 4.120 0.000 0.000 0.249 325 V C 2.096 178.237 176.094 0.078 0.000 1.059 325 V CA 2.397 64.742 62.300 0.075 0.000 1.051 325 V CB -0.485 31.375 31.823 0.061 0.000 0.658 325 V HN 0.577 nan 8.190 nan 0.000 0.455 326 D N -0.969 119.480 120.400 0.081 0.000 2.149 326 D HA -0.106 4.534 4.640 0.000 0.000 0.206 326 D C 1.823 178.185 176.300 0.102 0.000 0.967 326 D CA 1.248 55.293 54.000 0.075 0.000 0.848 326 D CB -0.343 40.495 40.800 0.062 0.000 0.998 326 D HN 0.526 nan 8.370 nan 0.000 0.474 327 F N 1.815 121.766 119.950 0.002 0.000 2.161 327 F HA -0.128 4.399 4.527 0.000 0.000 0.300 327 F C 1.983 177.807 175.800 0.039 0.000 1.089 327 F CA 1.087 59.092 58.000 0.008 0.000 1.282 327 F CB -0.339 38.655 39.000 -0.010 0.000 1.010 327 F HN -0.125 nan 8.300 nan 0.000 0.485 328 L N -0.106 121.096 121.223 -0.034 0.000 2.450 328 L HA -0.171 4.169 4.340 0.000 0.000 0.224 328 L C 1.891 178.761 176.870 0.000 0.000 1.149 328 L CA 1.143 55.960 54.840 -0.040 0.000 0.816 328 L CB -0.554 41.537 42.059 0.054 0.000 0.932 328 L HN 0.134 nan 8.230 nan 0.000 0.449 329 K N -0.792 119.575 120.400 -0.055 0.000 2.361 329 K HA 0.052 4.372 4.320 0.000 0.000 0.194 329 K C 1.013 177.548 176.600 -0.108 0.000 1.032 329 K CA 0.175 56.431 56.287 -0.051 0.000 1.048 329 K CB 0.254 32.747 32.500 -0.010 0.000 0.842 329 K HN 0.330 nan 8.250 nan 0.000 0.526 330 T N -1.051 113.394 114.554 -0.182 0.000 2.788 330 T HA 0.120 4.470 4.350 0.000 0.000 0.287 330 T C -2.012 172.575 174.700 -0.189 0.000 1.007 330 T CA -1.580 60.419 62.100 -0.169 0.000 1.005 330 T CB 1.031 69.792 68.868 -0.178 0.000 1.012 330 T HN -0.262 nan 8.240 nan 0.000 0.530 331 P HA -0.076 nan 4.420 nan 0.000 0.216 331 P C 1.787 179.011 177.300 -0.125 0.000 1.150 331 P CA 1.081 64.119 63.100 -0.104 0.000 0.843 331 P CB -0.081 31.584 31.700 -0.058 0.000 0.787 332 S N -0.769 114.842 115.700 -0.148 0.000 2.355 332 S HA -0.076 4.394 4.470 0.000 0.000 0.222 332 S C 2.223 176.662 174.600 -0.268 0.000 1.031 332 S CA 1.523 59.643 58.200 -0.132 0.000 0.993 332 S CB -1.499 61.689 63.200 -0.020 0.000 0.859 332 S HN 0.252 nan 8.310 nan 0.000 0.453 333 G N 1.902 110.322 108.800 -0.633 0.000 2.440 333 G HA2 -0.179 3.782 3.960 0.000 0.000 0.218 333 G HA3 -0.179 3.782 3.960 0.000 0.000 0.218 333 G C 1.323 176.150 174.900 -0.121 0.000 1.154 333 G CA 0.778 45.506 45.100 -0.619 0.000 0.767 333 G HN 0.487 nan 8.290 nan 0.000 0.552 334 I N 0.298 120.752 120.570 -0.192 0.000 2.335 334 I HA -0.162 4.008 4.170 0.000 0.000 0.251 334 I C 2.516 178.518 176.117 -0.193 0.000 1.129 334 I CA 1.238 62.352 61.300 -0.310 0.000 1.402 334 I CB -0.114 37.724 38.000 -0.269 0.000 1.069 334 I HN 0.165 nan 8.210 nan 0.000 0.424 335 K N 0.634 120.981 120.400 -0.088 0.000 2.459 335 K HA 0.124 4.444 4.320 0.000 0.000 0.193 335 K C 0.494 177.115 176.600 0.036 0.000 1.030 335 K CA 0.134 56.403 56.287 -0.030 0.000 1.026 335 K CB 0.007 32.494 32.500 -0.023 0.000 0.809 335 K HN 0.258 nan 8.250 nan 0.000 0.504 336 L N 2.621 123.897 121.223 0.089 0.000 2.514 336 L HA -0.032 4.308 4.340 0.000 0.000 0.280 336 L C 0.982 177.924 176.870 0.120 0.000 1.223 336 L CA -0.028 54.883 54.840 0.120 0.000 0.864 336 L CB -0.100 42.046 42.059 0.144 0.000 1.118 336 L HN 0.229 nan 8.230 nan 0.000 0.494 337 T N -0.603 114.008 114.554 0.095 0.000 2.849 337 T HA 0.137 4.487 4.350 0.000 0.000 0.284 337 T C 1.037 175.787 174.700 0.084 0.000 1.004 337 T CA -0.752 61.398 62.100 0.085 0.000 1.021 337 T CB 1.369 70.286 68.868 0.081 0.000 1.013 337 T HN 0.488 nan 8.240 nan 0.000 0.527 338 I N 1.521 122.134 120.570 0.071 0.000 2.361 338 I HA -0.096 4.074 4.170 0.000 0.000 0.251 338 I C 2.125 178.295 176.117 0.088 0.000 1.133 338 I CA 1.373 62.708 61.300 0.059 0.000 1.413 338 I CB -1.076 36.947 38.000 0.038 0.000 1.073 338 I HN 0.894 nan 8.210 nan 0.000 0.424 339 N N 0.772 119.545 118.700 0.121 0.000 2.069 339 N HA -0.305 4.435 4.740 0.000 0.000 0.191 339 N C 1.941 177.584 175.510 0.223 0.000 1.031 339 N CA 1.913 55.095 53.050 0.219 0.000 0.852 339 N CB -0.288 38.328 38.487 0.216 0.000 1.018 339 N HN 0.200 nan 8.380 nan 0.000 0.423 340 K N 0.309 120.786 120.400 0.129 0.000 2.155 340 K HA 0.110 4.430 4.320 0.000 0.000 0.203 340 K C 1.857 178.448 176.600 -0.015 0.000 1.052 340 K CA 0.891 57.203 56.287 0.041 0.000 0.948 340 K CB -0.332 32.210 32.500 0.070 0.000 0.728 340 K HN 0.315 nan 8.250 nan 0.000 0.448 341 L N 0.101 121.331 121.223 0.013 0.000 2.093 341 L HA -0.122 4.218 4.340 0.000 0.000 0.208 341 L C 2.182 179.042 176.870 -0.017 0.000 1.085 341 L CA 1.007 55.835 54.840 -0.020 0.000 0.755 341 L CB -0.375 41.657 42.059 -0.045 0.000 0.904 341 L HN 0.149 nan 8.230 nan 0.000 0.435 342 L N -0.427 120.812 121.223 0.027 0.000 2.093 342 L HA -0.204 4.137 4.340 0.000 0.000 0.208 342 L C 2.306 179.151 176.870 -0.042 0.000 1.085 342 L CA 1.000 55.882 54.840 0.070 0.000 0.755 342 L CB -0.531 41.648 42.059 0.201 0.000 0.904 342 L HN 0.299 nan 8.230 nan 0.000 0.435 343 D N 0.532 120.786 120.400 -0.243 0.000 2.104 343 D HA -0.231 4.409 4.640 0.000 0.000 0.194 343 D C 2.263 178.386 176.300 -0.294 0.000 0.994 343 D CA 1.727 55.351 54.000 -0.627 0.000 0.830 343 D CB -0.006 40.210 40.800 -0.973 0.000 0.959 343 D HN 0.175 nan 8.370 nan 0.000 0.452 344 M N 0.035 119.534 119.600 -0.169 0.000 2.159 344 M HA -0.083 4.397 4.480 0.000 0.000 0.263 344 M C 2.403 178.693 176.300 -0.017 0.000 1.063 344 M CA 1.473 56.722 55.300 -0.084 0.000 1.110 344 M CB -0.280 32.292 32.600 -0.046 0.000 1.374 344 M HN 0.108 nan 8.290 nan 0.000 0.411 345 A N 0.617 123.443 122.820 0.011 0.000 1.883 345 A HA -0.096 4.224 4.320 0.000 0.000 0.217 345 A C 2.395 180.103 177.584 0.207 0.000 1.186 345 A CA 2.060 54.165 52.037 0.113 0.000 0.624 345 A CB -0.966 18.076 19.000 0.071 0.000 0.822 345 A HN 0.501 nan 8.150 nan 0.000 0.444 346 A N -0.866 122.002 122.820 0.079 0.000 1.933 346 A HA -0.204 4.116 4.320 0.000 0.000 0.218 346 A C 2.116 179.706 177.584 0.010 0.000 1.175 346 A CA 1.614 53.676 52.037 0.043 0.000 0.628 346 A CB -0.576 18.418 19.000 -0.011 0.000 0.814 346 A HN 0.661 nan 8.150 nan 0.000 0.444 347 Q N -0.546 119.241 119.800 -0.021 0.000 2.096 347 Q HA -0.145 4.196 4.340 0.000 0.000 0.204 347 Q C 2.032 178.020 176.000 -0.019 0.000 0.982 347 Q CA 1.614 57.398 55.803 -0.032 0.000 0.850 347 Q CB -0.344 28.360 28.738 -0.057 0.000 0.901 347 Q HN 0.765 nan 8.270 nan 0.000 0.422 348 I N 0.400 120.990 120.570 0.034 0.000 2.252 348 I HA -0.239 3.932 4.170 0.000 0.000 0.245 348 I C 2.417 178.487 176.117 -0.079 0.000 1.102 348 I CA 0.894 62.220 61.300 0.044 0.000 1.385 348 I CB -0.409 37.725 38.000 0.223 0.000 1.064 348 I HN 0.133 nan 8.210 nan 0.000 0.414 349 A N 0.245 123.010 122.820 -0.092 0.000 1.972 349 A HA -0.260 4.061 4.320 0.000 0.000 0.219 349 A C 2.313 179.786 177.584 -0.185 0.000 1.169 349 A CA 1.859 53.709 52.037 -0.312 0.000 0.635 349 A CB -0.613 18.238 19.000 -0.249 0.000 0.810 349 A HN 0.513 nan 8.150 nan 0.000 0.446 350 E N -0.467 119.668 120.200 -0.107 0.000 2.051 350 E HA -0.116 4.234 4.350 0.000 0.000 0.192 350 E C 2.092 178.604 176.600 -0.146 0.000 0.991 350 E CA 1.041 57.391 56.400 -0.084 0.000 0.799 350 E CB -0.425 29.252 29.700 -0.039 0.000 0.748 350 E HN 0.502 nan 8.360 nan 0.000 0.449 351 G N 0.988 109.689 108.800 -0.165 0.000 2.421 351 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 351 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 351 G C 1.507 176.284 174.900 -0.205 0.000 1.171 351 G CA 0.887 45.876 45.100 -0.185 0.000 0.775 351 G HN 0.179 nan 8.290 nan 0.000 0.543 352 M N 1.211 120.574 119.600 -0.395 0.000 2.213 352 M HA 0.088 4.568 4.480 0.000 0.000 0.263 352 M C 2.931 178.935 176.300 -0.493 0.000 1.062 352 M CA 0.958 55.825 55.300 -0.722 0.000 1.105 352 M CB -1.165 30.367 32.600 -1.780 0.000 1.385 352 M HN 0.327 nan 8.290 nan 0.000 0.417 353 A N -0.398 122.281 122.820 -0.235 0.000 1.933 353 A HA -0.187 4.134 4.320 0.000 0.000 0.218 353 A C 2.084 179.664 177.584 -0.007 0.000 1.175 353 A CA 1.214 53.243 52.037 -0.012 0.000 0.628 353 A CB -0.954 18.063 19.000 0.028 0.000 0.814 353 A HN 0.430 nan 8.150 nan 0.000 0.444 354 F N 0.680 120.507 119.950 -0.206 0.000 2.113 354 F HA -0.103 4.424 4.527 0.000 0.000 0.297 354 F C 1.920 177.652 175.800 -0.115 0.000 1.103 354 F CA 1.470 59.349 58.000 -0.202 0.000 1.248 354 F CB -0.283 38.454 39.000 -0.438 0.000 0.999 354 F HN 0.171 nan 8.300 nan 0.000 0.475 355 I N 0.370 120.825 120.570 -0.191 0.000 2.226 355 I HA -0.296 3.874 4.170 0.000 0.000 0.245 355 I C 2.516 178.565 176.117 -0.114 0.000 1.100 355 I CA 1.866 63.047 61.300 -0.198 0.000 1.374 355 I CB -0.641 37.330 38.000 -0.049 0.000 1.057 355 I HN 0.309 nan 8.210 nan 0.000 0.413 356 E N 1.133 121.294 120.200 -0.065 0.000 2.038 356 E HA -0.305 4.045 4.350 0.000 0.000 0.195 356 E C 2.192 178.788 176.600 -0.007 0.000 1.000 356 E CA 1.470 57.893 56.400 0.039 0.000 0.803 356 E CB -0.121 29.666 29.700 0.145 0.000 0.750 356 E HN 0.334 nan 8.360 nan 0.000 0.448 357 E N 0.370 120.533 120.200 -0.061 0.000 2.204 357 E HA -0.175 4.175 4.350 0.000 0.000 0.195 357 E C 1.535 178.070 176.600 -0.108 0.000 0.990 357 E CA 0.675 57.035 56.400 -0.065 0.000 0.821 357 E CB 0.102 29.774 29.700 -0.047 0.000 0.750 357 E HN 0.111 nan 8.360 nan 0.000 0.477 358 R N 1.010 121.385 120.500 -0.208 0.000 2.319 358 R HA 0.057 4.397 4.340 0.000 0.000 0.204 358 R C 0.177 176.506 176.300 0.048 0.000 0.954 358 R CA -0.025 55.998 56.100 -0.128 0.000 1.066 358 R CB -0.737 29.365 30.300 -0.331 0.000 0.991 358 R HN 0.155 nan 8.270 nan 0.000 0.486 359 N N -0.396 118.302 118.700 -0.003 0.000 2.776 359 N HA -0.221 4.519 4.740 0.000 0.000 0.249 359 N C -1.133 174.304 175.510 -0.121 0.000 1.111 359 N CA 0.898 53.916 53.050 -0.053 0.000 0.711 359 N CB -1.584 36.839 38.487 -0.107 0.000 1.065 359 N HN 0.273 nan 8.380 nan 0.000 0.556 360 Y N 0.044 120.299 120.300 -0.074 0.000 2.567 360 Y HA 0.729 5.279 4.550 0.000 0.000 0.333 360 Y C 1.156 177.053 175.900 -0.005 0.000 1.106 360 Y CA -0.975 57.093 58.100 -0.052 0.000 1.157 360 Y CB 1.284 39.692 38.460 -0.085 0.000 1.277 360 Y HN 0.080 nan 8.280 nan 0.000 0.490 361 I N -1.904 118.771 120.570 0.175 0.000 2.785 361 I HA 0.438 4.608 4.170 0.000 0.000 0.302 361 I C -0.064 176.140 176.117 0.145 0.000 1.069 361 I CA -0.757 60.631 61.300 0.147 0.000 1.045 361 I CB 2.534 40.594 38.000 0.099 0.000 1.236 361 I HN 0.666 nan 8.210 nan 0.000 0.429 362 H N 3.500 122.608 119.070 0.064 0.000 2.422 362 H HA 0.286 4.842 4.556 0.000 0.000 0.303 362 H C 0.743 176.059 175.328 -0.020 0.000 1.033 362 H CA 1.092 57.162 56.048 0.037 0.000 1.335 362 H CB 0.659 30.433 29.762 0.021 0.000 1.458 362 H HN 0.802 nan 8.280 nan 0.000 0.556 363 R N -0.404 120.209 120.500 0.189 0.000 3.953 363 R HA -0.171 4.169 4.340 0.000 0.000 0.448 363 R C -0.427 176.003 176.300 0.217 0.000 1.016 363 R CA 1.339 57.491 56.100 0.086 0.000 1.398 363 R CB -1.400 28.716 30.300 -0.307 0.000 2.021 363 R HN 0.294 nan 8.270 nan 0.000 0.538 364 D N 0.369 120.991 120.400 0.369 0.000 2.837 364 D HA 0.133 4.773 4.640 0.000 0.000 0.340 364 D C -0.966 175.465 176.300 0.220 0.000 1.451 364 D CA -0.384 53.772 54.000 0.261 0.000 0.798 364 D CB 0.312 41.180 40.800 0.113 0.000 1.169 364 D HN -0.001 nan 8.370 nan 0.000 0.449 365 L N 2.709 124.041 121.223 0.181 0.000 2.456 365 L HA 0.356 4.696 4.340 0.000 0.000 0.277 365 L C -0.021 176.894 176.870 0.074 0.000 1.124 365 L CA 0.562 55.391 54.840 -0.018 0.000 0.880 365 L CB -0.322 41.777 42.059 0.067 0.000 1.192 365 L HN 0.200 nan 8.230 nan 0.000 0.463 366 R N 3.571 124.045 120.500 -0.044 0.000 2.690 366 R HA 0.641 4.981 4.340 0.000 0.000 0.269 366 R C 0.148 176.421 176.300 -0.046 0.000 1.037 366 R CA -0.341 55.713 56.100 -0.076 0.000 0.877 366 R CB 0.442 30.379 30.300 -0.606 0.000 1.255 366 R HN 0.319 nan 8.270 nan 0.000 0.467 367 A N 1.235 124.086 122.820 0.051 0.000 1.986 367 A HA -0.166 4.154 4.320 0.000 0.000 0.220 367 A C 2.115 179.687 177.584 -0.020 0.000 1.171 367 A CA 2.252 54.311 52.037 0.037 0.000 0.640 367 A CB -0.840 18.219 19.000 0.097 0.000 0.811 367 A HN 0.868 nan 8.150 nan 0.000 0.451 368 A N -0.402 122.375 122.820 -0.073 0.000 2.067 368 A HA -0.099 4.221 4.320 0.000 0.000 0.219 368 A C 1.424 178.953 177.584 -0.092 0.000 1.158 368 A CA 1.404 53.391 52.037 -0.083 0.000 0.661 368 A CB -0.320 18.601 19.000 -0.131 0.000 0.801 368 A HN 0.501 nan 8.150 nan 0.000 0.452 369 N N -0.025 118.608 118.700 -0.112 0.000 2.279 369 N HA 0.215 4.955 4.740 0.000 0.000 0.226 369 N C -0.738 174.689 175.510 -0.138 0.000 1.126 369 N CA 0.147 53.123 53.050 -0.123 0.000 0.846 369 N CB 0.601 39.019 38.487 -0.115 0.000 1.050 369 N HN 0.232 nan 8.380 nan 0.000 0.502 370 I N 1.423 121.933 120.570 -0.101 0.000 2.433 370 I HA 0.381 4.551 4.170 0.000 0.000 0.292 370 I C 0.135 176.199 176.117 -0.088 0.000 1.001 370 I CA -0.603 60.641 61.300 -0.093 0.000 1.119 370 I CB 1.760 39.727 38.000 -0.054 0.000 1.289 370 I HN -0.212 nan 8.210 nan 0.000 0.438 371 L N 5.756 126.916 121.223 -0.106 0.000 2.334 371 L HA 0.667 5.007 4.340 0.000 0.000 0.272 371 L C -0.486 176.287 176.870 -0.161 0.000 1.020 371 L CA -1.025 53.737 54.840 -0.130 0.000 0.812 371 L CB 2.262 44.236 42.059 -0.142 0.000 1.264 371 L HN 0.189 nan 8.230 nan 0.000 0.439 372 V N 0.673 120.454 119.914 -0.221 0.000 2.495 372 V HA 0.367 4.487 4.120 0.000 0.000 0.298 372 V C 0.234 176.132 176.094 -0.327 0.000 1.031 372 V CA -0.625 61.489 62.300 -0.310 0.000 0.871 372 V CB 1.729 33.239 31.823 -0.522 0.000 0.988 372 V HN 0.932 nan 8.190 nan 0.000 0.432 373 S N 2.241 117.778 115.700 -0.272 0.000 2.655 373 S HA 0.157 4.627 4.470 0.000 0.000 0.265 373 S C 1.029 175.498 174.600 -0.218 0.000 1.240 373 S CA 0.087 58.154 58.200 -0.222 0.000 0.986 373 S CB 0.900 64.013 63.200 -0.145 0.000 0.985 373 S HN 0.872 nan 8.310 nan 0.000 0.562 374 D N -0.072 120.244 120.400 -0.140 0.000 2.310 374 D HA -0.137 4.504 4.640 0.000 0.000 0.212 374 D C 1.383 177.640 176.300 -0.071 0.000 0.965 374 D CA 1.532 55.480 54.000 -0.088 0.000 0.879 374 D CB -0.911 39.875 40.800 -0.023 0.000 0.921 374 D HN 0.689 nan 8.370 nan 0.000 0.510 375 T N -2.078 112.430 114.554 -0.077 0.000 3.163 375 T HA 0.303 4.653 4.350 0.000 0.000 0.252 375 T C 0.898 175.552 174.700 -0.076 0.000 1.056 375 T CA -0.551 61.518 62.100 -0.052 0.000 0.947 375 T CB -0.145 68.704 68.868 -0.032 0.000 1.016 375 T HN 0.001 nan 8.240 nan 0.000 0.554 376 L N 1.593 122.727 121.223 -0.149 0.000 3.717 376 L HA -0.154 4.186 4.340 0.000 0.000 0.411 376 L C 0.625 177.407 176.870 -0.147 0.000 1.233 376 L CA 0.705 55.431 54.840 -0.190 0.000 0.917 376 L CB -2.929 39.081 42.059 -0.081 0.000 1.902 376 L HN 0.773 nan 8.230 nan 0.000 0.894 377 S N -2.747 112.867 115.700 -0.143 0.000 2.593 377 S HA 0.831 5.301 4.470 0.000 0.000 0.297 377 S C 0.115 174.637 174.600 -0.129 0.000 1.112 377 S CA -0.724 57.410 58.200 -0.112 0.000 1.043 377 S CB 2.384 65.536 63.200 -0.081 0.000 1.054 377 S HN 0.242 nan 8.310 nan 0.000 0.516 378 C N 1.827 121.067 119.300 -0.101 0.000 2.435 378 C HA 0.761 5.221 4.460 0.000 0.000 0.333 378 C C 0.037 174.986 174.990 -0.068 0.000 1.202 378 C CA -0.761 58.202 59.018 -0.093 0.000 1.830 378 C CB 0.807 28.504 27.740 -0.071 0.000 2.326 378 C HN 0.916 nan 8.230 nan 0.000 0.507 379 K N 2.086 122.443 120.400 -0.070 0.000 2.469 379 K HA 0.542 4.862 4.320 0.000 0.000 0.254 379 K C -1.101 175.468 176.600 -0.052 0.000 0.939 379 K CA -0.613 55.649 56.287 -0.043 0.000 0.812 379 K CB 1.705 34.187 32.500 -0.031 0.000 1.301 379 K HN 0.428 nan 8.250 nan 0.000 0.433 380 I N 2.139 122.693 120.570 -0.027 0.000 2.588 380 I HA 0.227 4.397 4.170 0.000 0.000 0.283 380 I C 0.560 176.597 176.117 -0.134 0.000 1.119 380 I CA 0.253 61.496 61.300 -0.094 0.000 1.419 380 I CB 0.415 38.393 38.000 -0.036 0.000 1.394 380 I HN 0.761 nan 8.210 nan 0.000 0.562 381 A N 4.620 127.250 122.820 -0.316 0.000 2.483 381 A HA 0.574 4.894 4.320 0.000 0.000 0.286 381 A C -0.419 176.801 177.584 -0.607 0.000 1.207 381 A CA -0.500 51.301 52.037 -0.393 0.000 0.764 381 A CB 0.992 19.883 19.000 -0.182 0.000 1.341 381 A HN 0.759 nan 8.150 nan 0.000 0.428 382 D N -1.416 118.714 120.400 -0.450 0.000 4.288 382 D HA -0.147 4.493 4.640 0.000 0.000 0.234 382 D C -0.950 174.984 176.300 -0.610 0.000 1.054 382 D CA 0.814 54.605 54.000 -0.349 0.000 1.227 382 D CB -0.662 40.019 40.800 -0.199 0.000 0.788 382 D HN 0.438 nan 8.370 nan 0.000 0.393 383 F N 1.064 120.900 119.950 -0.190 0.000 2.708 383 F HA 0.314 4.841 4.527 0.000 0.000 0.300 383 F C 2.140 177.767 175.800 -0.288 0.000 1.118 383 F CA 0.048 57.862 58.000 -0.310 0.000 1.307 383 F CB 0.729 39.593 39.000 -0.227 0.000 0.986 383 F HN 0.379 nan 8.300 nan 0.000 0.522 384 G N 0.511 109.218 108.800 -0.155 0.000 2.442 384 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 384 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 384 G C 1.468 176.270 174.900 -0.163 0.000 1.141 384 G CA 0.802 45.813 45.100 -0.148 0.000 0.763 384 G HN 0.401 nan 8.290 nan 0.000 0.554 385 L N 0.601 121.698 121.223 -0.210 0.000 2.607 385 L HA 0.381 4.722 4.340 0.000 0.000 0.228 385 L C 1.652 178.361 176.870 -0.268 0.000 1.123 385 L CA -0.415 54.296 54.840 -0.215 0.000 0.890 385 L CB 0.017 41.983 42.059 -0.156 0.000 1.103 385 L HN 0.210 nan 8.230 nan 0.000 0.468 386 A N 1.187 123.863 122.820 -0.239 0.000 2.483 386 A HA 0.428 4.748 4.320 0.000 0.000 0.238 386 A C 0.059 177.584 177.584 -0.099 0.000 1.070 386 A CA 0.287 52.239 52.037 -0.141 0.000 0.770 386 A CB 0.198 19.200 19.000 0.004 0.000 1.008 386 A HN 0.214 nan 8.150 nan 0.000 0.497 387 R N 0.723 121.184 120.500 -0.066 0.000 2.651 387 R HA 0.362 4.702 4.340 0.000 0.000 0.278 387 R C -1.591 174.653 176.300 -0.094 0.000 1.010 387 R CA -0.981 55.058 56.100 -0.102 0.000 0.896 387 R CB 1.419 31.501 30.300 -0.363 0.000 1.211 387 R HN 0.639 nan 8.270 nan 0.000 0.456 388 L N 2.910 123.977 121.223 -0.260 0.000 2.313 388 L HA 0.321 4.661 4.340 0.000 0.000 0.282 388 L C -0.493 176.195 176.870 -0.303 0.000 1.092 388 L CA -0.205 54.209 54.840 -0.710 0.000 0.831 388 L CB 0.260 41.891 42.059 -0.712 0.000 1.159 388 L HN 0.426 nan 8.230 nan 0.000 0.442 389 I N 5.185 125.598 120.570 -0.261 0.000 2.291 389 I HA 0.181 4.351 4.170 0.000 0.000 0.292 389 I C 1.154 177.215 176.117 -0.093 0.000 1.064 389 I CA 0.387 61.639 61.300 -0.081 0.000 1.269 389 I CB 0.879 38.872 38.000 -0.012 0.000 1.418 389 I HN 0.750 nan 8.210 nan 0.000 0.485 390 E N 2.904 123.068 120.200 -0.058 0.000 2.112 390 E HA 0.003 4.353 4.350 0.000 0.000 0.190 390 E C 0.004 176.587 176.600 -0.030 0.000 0.979 390 E CA 0.739 57.106 56.400 -0.054 0.000 0.814 390 E CB 0.316 29.990 29.700 -0.043 0.000 0.762 390 E HN 0.575 nan 8.360 nan 0.000 0.460 391 D N -0.873 119.520 120.400 -0.012 0.000 2.450 391 D HA 0.061 4.701 4.640 0.000 0.000 0.238 391 D C 0.424 176.731 176.300 0.012 0.000 1.020 391 D CA -0.532 53.465 54.000 -0.005 0.000 1.010 391 D CB 1.198 41.994 40.800 -0.007 0.000 1.342 391 D HN -0.159 nan 8.370 nan 0.000 0.530 392 N N 0.531 119.240 118.700 0.014 0.000 2.111 392 N HA -0.200 4.541 4.740 0.000 0.000 0.197 392 N C -0.021 175.523 175.510 0.058 0.000 1.011 392 N CA 1.615 54.683 53.050 0.030 0.000 0.880 392 N CB 0.334 38.835 38.487 0.023 0.000 1.031 392 N HN 0.595 nan 8.380 nan 0.000 0.444 393 E N -2.185 118.053 120.200 0.064 0.000 2.392 393 E HA 0.260 4.610 4.350 0.000 0.000 0.269 393 E C -1.488 175.202 176.600 0.151 0.000 0.924 393 E CA -0.974 55.495 56.400 0.115 0.000 0.784 393 E CB 1.175 30.934 29.700 0.098 0.000 1.292 393 E HN 0.100 nan 8.360 nan 0.000 0.447 394 Y N 0.709 121.066 120.300 0.095 0.000 2.352 394 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 394 Y C -1.144 174.852 175.900 0.159 0.000 0.992 394 Y CA -0.466 57.692 58.100 0.097 0.000 1.100 394 Y CB 2.247 40.752 38.460 0.075 0.000 1.192 394 Y HN 0.539 nan 8.280 nan 0.000 0.458 395 T N 6.463 120.818 114.554 -0.333 0.000 2.770 395 T HA 0.707 5.058 4.350 0.000 0.000 0.283 395 T C 0.119 174.714 174.700 -0.176 0.000 0.988 395 T CA -0.405 61.635 62.100 -0.100 0.000 0.957 395 T CB 0.856 69.667 68.868 -0.094 0.000 0.930 395 T HN 0.868 nan 8.240 nan 0.000 0.443 396 A N 3.324 126.305 122.820 0.268 0.000 2.267 396 A HA 0.789 5.109 4.320 0.000 0.000 0.276 396 A C 0.935 178.643 177.584 0.207 0.000 1.336 396 A CA -0.546 51.722 52.037 0.386 0.000 0.815 396 A CB -0.067 19.310 19.000 0.628 0.000 1.256 396 A HN 0.980 nan 8.150 nan 0.000 0.512 397 R N -0.640 119.998 120.500 0.229 0.000 2.297 397 R HA 0.398 4.738 4.340 0.000 0.000 0.308 397 R C 0.614 177.004 176.300 0.149 0.000 1.029 397 R CA -0.093 56.091 56.100 0.140 0.000 0.929 397 R CB -0.411 29.955 30.300 0.111 0.000 1.046 397 R HN 0.798 nan 8.270 nan 0.000 0.461 398 E N 1.866 122.129 120.200 0.106 0.000 2.208 398 E HA -0.181 4.169 4.350 0.000 0.000 0.202 398 E C 1.955 178.615 176.600 0.100 0.000 1.014 398 E CA 2.241 58.700 56.400 0.098 0.000 0.819 398 E CB -0.127 29.612 29.700 0.065 0.000 0.735 398 E HN 0.906 nan 8.360 nan 0.000 0.469 399 G N 0.341 109.194 108.800 0.087 0.000 2.683 399 G HA2 0.152 4.112 3.960 0.000 0.000 0.213 399 G HA3 0.152 4.112 3.960 0.000 0.000 0.213 399 G C 0.663 175.609 174.900 0.077 0.000 1.142 399 G CA 0.347 45.489 45.100 0.071 0.000 0.793 399 G HN 0.352 nan 8.290 nan 0.000 0.534 400 A N 0.071 122.960 122.820 0.114 0.000 2.565 400 A HA 0.527 4.847 4.320 0.000 0.000 0.237 400 A C 0.577 178.224 177.584 0.104 0.000 1.053 400 A CA 0.899 52.986 52.037 0.084 0.000 0.755 400 A CB -0.105 19.037 19.000 0.236 0.000 0.980 400 A HN 0.772 nan 8.150 nan 0.000 0.506 401 K N 1.420 121.749 120.400 -0.119 0.000 2.318 401 K HA 0.797 5.118 4.320 0.000 0.000 0.249 401 K C -1.125 175.322 176.600 -0.256 0.000 0.942 401 K CA -0.480 55.800 56.287 -0.011 0.000 0.808 401 K CB 1.252 33.752 32.500 -0.000 0.000 1.189 401 K HN 0.654 nan 8.250 nan 0.000 0.428 402 F N 0.247 120.272 119.950 0.126 0.000 2.613 402 F HA 0.533 5.061 4.527 0.000 0.000 0.314 402 F C -2.125 173.766 175.800 0.150 0.000 1.075 402 F CA -2.496 55.595 58.000 0.151 0.000 0.945 402 F CB 2.324 41.469 39.000 0.242 0.000 1.310 402 F HN 0.311 nan 8.300 nan 0.000 0.467 403 P HA 0.108 nan 4.420 nan 0.000 0.260 403 P C 1.039 178.567 177.300 0.380 0.000 1.207 403 P CA 0.196 63.505 63.100 0.348 0.000 0.780 403 P CB 0.221 32.136 31.700 0.359 0.000 0.789 404 I N 3.260 123.988 120.570 0.265 0.000 2.151 404 I HA -0.265 3.905 4.170 0.000 0.000 0.243 404 I C 1.807 178.020 176.117 0.161 0.000 1.080 404 I CA 1.845 63.241 61.300 0.160 0.000 1.339 404 I CB -0.685 37.357 38.000 0.070 0.000 1.039 404 I HN 0.458 nan 8.210 nan 0.000 0.409 405 K N -0.858 119.663 120.400 0.203 0.000 2.280 405 K HA -0.185 4.135 4.320 0.000 0.000 0.202 405 K C 1.881 178.572 176.600 0.153 0.000 1.047 405 K CA 1.158 57.511 56.287 0.109 0.000 0.942 405 K CB -0.034 32.429 32.500 -0.062 0.000 0.739 405 K HN 0.455 nan 8.250 nan 0.000 0.457 406 W N 1.033 122.499 121.300 0.277 0.000 3.107 406 W HA 0.105 4.765 4.660 0.000 0.000 0.293 406 W C 0.073 176.798 176.519 0.344 0.000 1.239 406 W CA 0.005 57.546 57.345 0.327 0.000 1.653 406 W CB 0.467 30.086 29.460 0.264 0.000 1.068 406 W HN -0.172 nan 8.180 nan 0.000 0.615 407 T N 1.377 116.172 114.554 0.402 0.000 2.845 407 T HA 0.507 4.858 4.350 0.000 0.000 0.288 407 T C 0.347 174.889 174.700 -0.263 0.000 0.980 407 T CA -0.388 61.804 62.100 0.153 0.000 1.071 407 T CB 2.097 71.038 68.868 0.122 0.000 0.941 407 T HN -0.037 nan 8.240 nan 0.000 0.487 408 A N 4.562 127.091 122.820 -0.486 0.000 2.483 408 A HA 0.359 4.679 4.320 0.000 0.000 0.238 408 A C -1.200 175.869 177.584 -0.858 0.000 1.070 408 A CA -1.133 50.264 52.037 -1.067 0.000 0.770 408 A CB -0.228 18.438 19.000 -0.557 0.000 1.008 408 A HN 0.546 nan 8.150 nan 0.000 0.497 409 P HA -0.256 nan 4.420 nan 0.000 0.215 409 P C 1.464 178.417 177.300 -0.578 0.000 1.163 409 P CA 1.825 64.536 63.100 -0.648 0.000 0.894 409 P CB 0.038 31.397 31.700 -0.567 0.000 0.791 410 E N 0.137 120.032 120.200 -0.509 0.000 2.160 410 E HA -0.209 4.141 4.350 0.000 0.000 0.195 410 E C 1.844 178.146 176.600 -0.497 0.000 0.991 410 E CA 1.928 58.059 56.400 -0.449 0.000 0.810 410 E CB -1.166 28.448 29.700 -0.143 0.000 0.742 410 E HN 0.188 nan 8.360 nan 0.000 0.466 411 A N 1.621 124.074 122.820 -0.612 0.000 1.897 411 A HA 0.025 4.346 4.320 0.000 0.000 0.215 411 A C 2.427 179.669 177.584 -0.570 0.000 1.181 411 A CA 1.023 52.532 52.037 -0.880 0.000 0.620 411 A CB -0.528 17.617 19.000 -1.424 0.000 0.821 411 A HN 0.229 nan 8.150 nan 0.000 0.443 412 I N 0.095 120.396 120.570 -0.449 0.000 2.226 412 I HA -0.283 3.887 4.170 0.000 0.000 0.245 412 I C 2.107 178.068 176.117 -0.260 0.000 1.100 412 I CA 1.728 62.871 61.300 -0.263 0.000 1.374 412 I CB -0.472 37.382 38.000 -0.244 0.000 1.057 412 I HN 0.448 nan 8.210 nan 0.000 0.413 413 N N -0.827 117.606 118.700 -0.444 0.000 2.333 413 N HA -0.088 4.652 4.740 0.000 0.000 0.178 413 N C 1.050 176.331 175.510 -0.382 0.000 1.018 413 N CA 0.815 53.558 53.050 -0.512 0.000 0.882 413 N CB 0.219 38.199 38.487 -0.844 0.000 0.984 413 N HN 0.279 nan 8.380 nan 0.000 0.434 414 Y N -1.181 119.049 120.300 -0.118 0.000 2.426 414 Y HA 0.385 4.935 4.550 0.000 0.000 0.249 414 Y C 1.581 177.444 175.900 -0.061 0.000 1.103 414 Y CA -0.335 57.715 58.100 -0.082 0.000 1.256 414 Y CB 0.248 38.654 38.460 -0.090 0.000 1.208 414 Y HN -0.012 nan 8.280 nan 0.000 0.519 415 G N 1.192 109.987 108.800 -0.008 0.000 2.143 415 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 415 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 415 G C 0.196 175.145 174.900 0.080 0.000 0.981 415 G CA 0.419 45.557 45.100 0.062 0.000 0.665 415 G HN 0.466 nan 8.290 nan 0.000 0.528 416 T N -1.020 113.500 114.554 -0.058 0.000 2.743 416 T HA 0.697 5.047 4.350 0.000 0.000 0.293 416 T C -0.344 174.253 174.700 -0.171 0.000 0.945 416 T CA -0.669 61.441 62.100 0.017 0.000 1.030 416 T CB 1.359 70.263 68.868 0.059 0.000 0.912 416 T HN 0.285 nan 8.240 nan 0.000 0.483 417 F N 2.161 122.160 119.950 0.082 0.000 2.495 417 F HA 0.685 5.212 4.527 0.000 0.000 0.327 417 F C 0.979 176.834 175.800 0.091 0.000 1.103 417 F CA -0.567 57.467 58.000 0.055 0.000 0.949 417 F CB 2.539 41.556 39.000 0.028 0.000 1.142 417 F HN 0.942 nan 8.300 nan 0.000 0.457 418 T N -0.702 113.999 114.554 0.245 0.000 2.778 418 T HA 0.363 4.714 4.350 0.000 0.000 0.293 418 T C 0.405 175.229 174.700 0.207 0.000 1.144 418 T CA -0.611 61.601 62.100 0.187 0.000 1.010 418 T CB 1.171 70.112 68.868 0.122 0.000 1.325 418 T HN 0.418 nan 8.240 nan 0.000 0.515 419 I N 0.817 121.499 120.570 0.186 0.000 2.567 419 I HA 0.016 4.187 4.170 0.000 0.000 0.257 419 I C 1.929 178.193 176.117 0.244 0.000 1.184 419 I CA 1.426 62.873 61.300 0.246 0.000 1.451 419 I CB -0.473 37.663 38.000 0.226 0.000 1.089 419 I HN 0.520 nan 8.210 nan 0.000 0.441 420 K N 0.029 120.524 120.400 0.158 0.000 2.283 420 K HA 0.041 4.362 4.320 0.000 0.000 0.202 420 K C 2.143 178.858 176.600 0.191 0.000 1.048 420 K CA 0.986 57.346 56.287 0.123 0.000 0.948 420 K CB -0.407 32.145 32.500 0.088 0.000 0.742 420 K HN 0.322 nan 8.250 nan 0.000 0.458 421 S N 1.519 117.340 115.700 0.202 0.000 2.387 421 S HA -0.088 4.382 4.470 0.000 0.000 0.226 421 S C 1.298 176.110 174.600 0.353 0.000 1.026 421 S CA 1.028 59.352 58.200 0.206 0.000 0.972 421 S CB -0.061 63.225 63.200 0.143 0.000 0.814 421 S HN 0.267 nan 8.310 nan 0.000 0.477 422 D N 1.266 121.902 120.400 0.393 0.000 2.144 422 D HA -0.031 4.609 4.640 0.000 0.000 0.200 422 D C 2.012 178.667 176.300 0.593 0.000 0.978 422 D CA 0.602 54.901 54.000 0.498 0.000 0.833 422 D CB -0.399 40.710 40.800 0.515 0.000 0.961 422 D HN 0.168 nan 8.370 nan 0.000 0.470 423 V N 0.940 121.069 119.914 0.357 0.000 2.332 423 V HA -0.210 3.910 4.120 0.000 0.000 0.248 423 V C 2.196 178.476 176.094 0.311 0.000 1.055 423 V CA 1.331 63.657 62.300 0.044 0.000 1.038 423 V CB -0.464 31.211 31.823 -0.246 0.000 0.651 423 V HN 0.398 nan 8.190 nan 0.000 0.450 424 W N 1.116 122.544 121.300 0.214 0.000 2.338 424 W HA -0.203 4.457 4.660 0.000 0.000 0.304 424 W C 2.508 179.280 176.519 0.421 0.000 1.212 424 W CA 2.119 59.663 57.345 0.330 0.000 1.264 424 W CB -0.554 29.071 29.460 0.276 0.000 1.142 424 W HN 0.341 nan 8.180 nan 0.000 0.512 425 S N 0.712 116.853 115.700 0.735 0.000 2.382 425 S HA -0.228 4.242 4.470 0.000 0.000 0.228 425 S C 1.554 176.484 174.600 0.551 0.000 1.027 425 S CA 1.531 60.129 58.200 0.663 0.000 0.991 425 S CB -1.055 62.490 63.200 0.575 0.000 0.823 425 S HN 0.302 nan 8.310 nan 0.000 0.469 426 F N 2.731 122.897 119.950 0.360 0.000 2.126 426 F HA -0.034 4.493 4.527 0.000 0.000 0.299 426 F C 2.272 178.159 175.800 0.144 0.000 1.096 426 F CA 1.118 59.279 58.000 0.269 0.000 1.255 426 F CB -1.049 38.155 39.000 0.339 0.000 0.997 426 F HN 0.211 nan 8.300 nan 0.000 0.479 427 G N 1.074 109.909 108.800 0.059 0.000 2.446 427 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 427 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 427 G C 1.668 176.605 174.900 0.063 0.000 1.168 427 G CA 1.149 46.090 45.100 -0.265 0.000 0.771 427 G HN 0.353 nan 8.290 nan 0.000 0.551 428 I N 0.763 121.526 120.570 0.322 0.000 2.226 428 I HA -0.063 4.107 4.170 0.000 0.000 0.245 428 I C 2.673 178.840 176.117 0.083 0.000 1.100 428 I CA 0.664 62.059 61.300 0.157 0.000 1.374 428 I CB -1.178 36.821 38.000 -0.003 0.000 1.057 428 I HN 0.191 nan 8.210 nan 0.000 0.413 429 L N 0.519 121.831 121.223 0.148 0.000 2.079 429 L HA -0.206 4.134 4.340 0.000 0.000 0.210 429 L C 2.565 179.383 176.870 -0.086 0.000 1.081 429 L CA 1.287 56.193 54.840 0.110 0.000 0.752 429 L CB -0.126 41.987 42.059 0.091 0.000 0.896 429 L HN 0.143 nan 8.230 nan 0.000 0.433 430 L N -0.424 120.635 121.223 -0.273 0.000 2.079 430 L HA -0.224 4.116 4.340 0.000 0.000 0.210 430 L C 2.718 179.515 176.870 -0.122 0.000 1.081 430 L CA 1.883 56.552 54.840 -0.285 0.000 0.752 430 L CB -1.045 40.778 42.059 -0.393 0.000 0.896 430 L HN 0.520 nan 8.230 nan 0.000 0.433 431 T N -3.590 110.930 114.554 -0.057 0.000 2.867 431 T HA -0.170 4.180 4.350 0.000 0.000 0.268 431 T C 1.571 176.256 174.700 -0.024 0.000 1.057 431 T CA 1.077 63.164 62.100 -0.022 0.000 1.136 431 T CB -0.204 68.651 68.868 -0.021 0.000 0.874 431 T HN 0.379 nan 8.240 nan 0.000 0.466 432 E N 0.750 120.953 120.200 0.004 0.000 2.106 432 E HA 0.009 4.359 4.350 0.000 0.000 0.192 432 E C 2.156 178.751 176.600 -0.007 0.000 0.984 432 E CA 1.109 57.537 56.400 0.048 0.000 0.806 432 E CB -0.271 29.519 29.700 0.149 0.000 0.750 432 E HN 0.568 nan 8.360 nan 0.000 0.458 433 I N 0.404 120.945 120.570 -0.049 0.000 2.133 433 I HA -0.227 3.943 4.170 0.000 0.000 0.238 433 I C 2.492 178.502 176.117 -0.179 0.000 1.074 433 I CA 0.759 61.995 61.300 -0.107 0.000 1.342 433 I CB -0.245 37.694 38.000 -0.100 0.000 1.053 433 I HN 0.015 nan 8.210 nan 0.000 0.404 434 V N 0.967 120.812 119.914 -0.115 0.000 2.913 434 V HA -0.191 3.930 4.120 0.000 0.000 0.260 434 V C 2.130 178.197 176.094 -0.046 0.000 1.098 434 V CA 2.309 64.552 62.300 -0.095 0.000 1.121 434 V CB -0.628 31.169 31.823 -0.042 0.000 0.714 434 V HN 0.679 nan 8.190 nan 0.000 0.487 435 T N -4.047 110.492 114.554 -0.025 0.000 3.145 435 T HA 0.137 4.487 4.350 0.000 0.000 0.255 435 T C 0.599 175.377 174.700 0.130 0.000 1.039 435 T CA 0.027 62.158 62.100 0.053 0.000 0.928 435 T CB -0.397 68.486 68.868 0.026 0.000 1.029 435 T HN 0.611 nan 8.240 nan 0.000 0.554 436 H N 1.034 120.103 119.070 -0.002 0.000 2.692 436 H HA -0.186 4.370 4.556 0.000 0.000 0.316 436 H C 1.439 176.772 175.328 0.007 0.000 1.176 436 H CA 1.041 57.084 56.048 -0.007 0.000 1.142 436 H CB -1.714 28.030 29.762 -0.031 0.000 1.475 436 H HN 0.936 nan 8.280 nan 0.000 0.423 437 G N 0.034 108.881 108.800 0.079 0.000 2.141 437 G HA2 -0.313 3.647 3.960 0.000 0.000 0.231 437 G HA3 -0.313 3.647 3.960 0.000 0.000 0.231 437 G C 0.346 175.306 174.900 0.100 0.000 0.984 437 G CA 0.337 45.493 45.100 0.093 0.000 0.660 437 G HN 0.651 nan 8.290 nan 0.000 0.525 438 R N 0.153 120.702 120.500 0.080 0.000 2.594 438 R HA 0.508 4.848 4.340 0.000 0.000 0.272 438 R C 0.846 177.192 176.300 0.077 0.000 1.074 438 R CA -0.552 55.588 56.100 0.066 0.000 1.105 438 R CB 0.157 30.478 30.300 0.036 0.000 1.008 438 R HN 0.272 nan 8.270 nan 0.000 0.472 439 I N 6.542 127.161 120.570 0.082 0.000 2.618 439 I HA 0.080 4.250 4.170 0.000 0.000 0.284 439 I C -1.486 174.607 176.117 -0.039 0.000 1.146 439 I CA -1.620 59.732 61.300 0.087 0.000 1.425 439 I CB 0.868 38.938 38.000 0.115 0.000 1.383 439 I HN 0.530 nan 8.210 nan 0.000 0.562 440 P HA -0.079 nan 4.420 nan 0.000 0.270 440 P C -0.906 176.305 177.300 -0.148 0.000 1.223 440 P CA 0.079 62.978 63.100 -0.334 0.000 0.785 440 P CB 0.209 31.524 31.700 -0.641 0.000 0.923 441 Y N -2.779 117.421 120.300 -0.168 0.000 3.001 441 Y HA -0.152 4.398 4.550 0.000 0.000 0.187 441 Y C -1.785 174.068 175.900 -0.079 0.000 1.462 441 Y CA -0.220 57.804 58.100 -0.126 0.000 0.936 441 Y CB -3.006 35.370 38.460 -0.140 0.000 1.337 441 Y HN 0.402 nan 8.280 nan 0.000 0.428 442 P HA 0.147 nan 4.420 nan 0.000 0.261 442 P C 1.075 178.395 177.300 0.033 0.000 1.173 442 P CA 2.138 65.250 63.100 0.020 0.000 0.760 442 P CB 0.618 32.313 31.700 -0.007 0.000 0.783 443 G N 2.054 110.872 108.800 0.031 0.000 2.168 443 G HA2 -0.284 3.677 3.960 0.000 0.000 0.257 443 G HA3 -0.284 3.677 3.960 0.000 0.000 0.257 443 G C -0.035 174.882 174.900 0.028 0.000 0.997 443 G CA 0.017 45.132 45.100 0.025 0.000 0.708 443 G HN 0.471 nan 8.290 nan 0.000 0.520 444 M N 0.958 120.581 119.600 0.039 0.000 2.465 444 M HA 0.477 4.957 4.480 0.000 0.000 0.316 444 M C 0.714 177.017 176.300 0.005 0.000 1.121 444 M CA -0.388 54.925 55.300 0.021 0.000 0.934 444 M CB 2.207 34.822 32.600 0.025 0.000 1.692 444 M HN 0.314 nan 8.290 nan 0.000 0.444 445 T N -1.930 112.617 114.554 -0.011 0.000 2.816 445 T HA 0.291 4.641 4.350 0.000 0.000 0.282 445 T C 0.868 175.540 174.700 -0.048 0.000 0.993 445 T CA -0.717 61.375 62.100 -0.013 0.000 0.994 445 T CB 0.677 69.540 68.868 -0.008 0.000 1.025 445 T HN 0.586 nan 8.240 nan 0.000 0.529 446 N N 1.646 120.325 118.700 -0.035 0.000 2.120 446 N HA 0.005 4.745 4.740 0.000 0.000 0.188 446 N C -0.063 175.395 175.510 -0.086 0.000 1.024 446 N CA 1.842 54.854 53.050 -0.063 0.000 0.852 446 N CB -1.960 36.517 38.487 -0.016 0.000 1.003 446 N HN 0.741 nan 8.380 nan 0.000 0.424 447 P HA -0.074 nan 4.420 nan 0.000 0.216 447 P C 1.527 178.784 177.300 -0.071 0.000 1.153 447 P CA 1.418 64.484 63.100 -0.056 0.000 0.848 447 P CB -0.047 31.633 31.700 -0.034 0.000 0.787 448 E N -0.868 119.292 120.200 -0.067 0.000 2.110 448 E HA -0.114 4.236 4.350 0.000 0.000 0.193 448 E C 2.141 178.674 176.600 -0.111 0.000 0.988 448 E CA 1.168 57.530 56.400 -0.063 0.000 0.804 448 E CB -0.520 29.157 29.700 -0.039 0.000 0.745 448 E HN 0.200 nan 8.360 nan 0.000 0.458 449 V N 1.547 121.341 119.914 -0.201 0.000 2.295 449 V HA -0.266 3.854 4.120 0.000 0.000 0.246 449 V C 2.253 178.185 176.094 -0.270 0.000 1.049 449 V CA 1.561 63.631 62.300 -0.383 0.000 1.024 449 V CB -0.383 31.047 31.823 -0.656 0.000 0.648 449 V HN 0.269 nan 8.190 nan 0.000 0.447 450 I N 0.053 120.504 120.570 -0.198 0.000 2.226 450 I HA -0.302 3.868 4.170 0.000 0.000 0.245 450 I C 3.073 179.123 176.117 -0.112 0.000 1.100 450 I CA 1.895 63.105 61.300 -0.150 0.000 1.374 450 I CB -0.856 37.069 38.000 -0.124 0.000 1.057 450 I HN 0.472 nan 8.210 nan 0.000 0.413 451 Q N 1.044 120.788 119.800 -0.094 0.000 2.050 451 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 451 Q C 1.867 177.818 176.000 -0.081 0.000 0.980 451 Q CA 2.351 58.108 55.803 -0.077 0.000 0.840 451 Q CB -1.290 27.413 28.738 -0.058 0.000 0.898 451 Q HN 0.564 nan 8.270 nan 0.000 0.424 452 N N 0.215 118.884 118.700 -0.052 0.000 2.120 452 N HA -0.022 4.718 4.740 0.000 0.000 0.188 452 N C 1.744 177.247 175.510 -0.011 0.000 1.024 452 N CA 1.412 54.464 53.050 0.003 0.000 0.852 452 N CB -0.197 38.374 38.487 0.140 0.000 1.003 452 N HN 0.497 nan 8.380 nan 0.000 0.424 453 L N 0.942 122.156 121.223 -0.015 0.000 2.042 453 L HA -0.184 4.156 4.340 0.000 0.000 0.210 453 L C 1.825 178.691 176.870 -0.006 0.000 1.076 453 L CA 1.341 56.197 54.840 0.027 0.000 0.749 453 L CB -0.423 41.641 42.059 0.008 0.000 0.893 453 L HN 0.313 nan 8.230 nan 0.000 0.432 454 E N -0.251 119.913 120.200 -0.059 0.000 2.338 454 E HA -0.175 4.176 4.350 0.000 0.000 0.197 454 E C 2.082 178.625 176.600 -0.095 0.000 1.007 454 E CA 0.540 56.899 56.400 -0.069 0.000 0.849 454 E CB 0.017 29.670 29.700 -0.079 0.000 0.774 454 E HN 0.472 nan 8.360 nan 0.000 0.506 455 R N -0.640 119.761 120.500 -0.165 0.000 2.275 455 R HA 0.047 4.387 4.340 0.000 0.000 0.199 455 R C 1.300 177.465 176.300 -0.224 0.000 0.989 455 R CA 0.601 56.532 56.100 -0.282 0.000 1.016 455 R CB 0.512 30.456 30.300 -0.593 0.000 0.918 455 R HN 0.251 nan 8.270 nan 0.000 0.473 456 G N -0.405 108.347 108.800 -0.080 0.000 2.179 456 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 456 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 456 G C -0.146 174.865 174.900 0.185 0.000 0.990 456 G CA -0.439 44.689 45.100 0.047 0.000 0.646 456 G HN 0.112 nan 8.290 nan 0.000 0.517 457 Y N 0.943 121.276 120.300 0.055 0.000 2.330 457 Y HA 0.771 5.322 4.550 0.000 0.000 0.341 457 Y C 1.274 177.215 175.900 0.067 0.000 1.278 457 Y CA -0.826 57.311 58.100 0.062 0.000 1.453 457 Y CB 0.489 38.977 38.460 0.047 0.000 1.342 457 Y HN 0.117 nan 8.280 nan 0.000 0.590 458 R N 0.463 121.100 120.500 0.230 0.000 2.869 458 R HA 0.324 4.664 4.340 0.000 0.000 0.263 458 R C -0.600 175.731 176.300 0.050 0.000 1.066 458 R CA -1.481 54.665 56.100 0.076 0.000 0.960 458 R CB 1.472 31.835 30.300 0.106 0.000 1.221 458 R HN 0.778 nan 8.270 nan 0.000 0.474 459 M N 1.518 120.997 119.600 -0.201 0.000 2.248 459 M HA -0.023 4.457 4.480 0.000 0.000 0.343 459 M C -0.223 176.117 176.300 0.067 0.000 1.243 459 M CA 0.292 55.474 55.300 -0.197 0.000 1.025 459 M CB 0.476 32.656 32.600 -0.700 0.000 1.759 459 M HN 0.186 nan 8.290 nan 0.000 0.452 460 V N 6.602 126.520 119.914 0.008 0.000 2.763 460 V HA 0.002 4.122 4.120 0.000 0.000 0.306 460 V C 0.579 176.616 176.094 -0.096 0.000 1.059 460 V CA 0.071 62.353 62.300 -0.030 0.000 1.138 460 V CB 0.426 32.207 31.823 -0.070 0.000 0.940 460 V HN 0.816 nan 8.190 nan 0.000 0.489 461 R N 4.512 124.801 120.500 -0.351 0.000 2.486 461 R HA 0.080 4.421 4.340 0.000 0.000 0.303 461 R C -2.269 173.869 176.300 -0.269 0.000 0.958 461 R CA -0.881 54.840 56.100 -0.631 0.000 1.077 461 R CB -0.318 29.515 30.300 -0.779 0.000 0.921 461 R HN 0.518 nan 8.270 nan 0.000 0.406 462 P HA -0.020 nan 4.420 nan 0.000 0.272 462 P C -0.746 176.497 177.300 -0.095 0.000 1.230 462 P CA -0.173 62.873 63.100 -0.090 0.000 0.788 462 P CB 0.532 32.208 31.700 -0.041 0.000 0.949 463 D N 2.228 122.589 120.400 -0.065 0.000 2.488 463 D HA -0.050 4.590 4.640 0.000 0.000 0.238 463 D C 0.689 176.964 176.300 -0.043 0.000 1.138 463 D CA 0.678 54.645 54.000 -0.055 0.000 0.873 463 D CB -0.208 40.570 40.800 -0.036 0.000 1.183 463 D HN 0.368 nan 8.370 nan 0.000 0.458 464 N N -0.018 118.654 118.700 -0.048 0.000 2.693 464 N HA -0.220 4.520 4.740 0.000 0.000 0.249 464 N C -0.236 175.254 175.510 -0.034 0.000 1.119 464 N CA 0.424 53.453 53.050 -0.035 0.000 0.717 464 N CB -1.699 36.780 38.487 -0.012 0.000 1.071 464 N HN 0.412 nan 8.380 nan 0.000 0.555 465 C N 1.723 120.990 119.300 -0.055 0.000 2.394 465 C HA 0.386 4.846 4.460 0.000 0.000 0.362 465 C C -1.713 173.248 174.990 -0.047 0.000 1.268 465 C CA -1.535 57.458 59.018 -0.042 0.000 1.828 465 C CB -0.240 27.476 27.740 -0.041 0.000 2.442 465 C HN 0.182 nan 8.230 nan 0.000 0.549 466 P HA 0.077 nan 4.420 nan 0.000 0.265 466 P C 0.543 177.817 177.300 -0.043 0.000 1.193 466 P CA 0.515 63.576 63.100 -0.065 0.000 0.765 466 P CB 0.556 32.196 31.700 -0.099 0.000 0.823 467 E N 2.574 122.747 120.200 -0.046 0.000 2.110 467 E HA -0.227 4.123 4.350 0.000 0.000 0.193 467 E C 1.229 177.841 176.600 0.019 0.000 0.988 467 E CA 1.714 58.122 56.400 0.013 0.000 0.804 467 E CB -0.265 29.433 29.700 -0.003 0.000 0.745 467 E HN 0.498 nan 8.360 nan 0.000 0.458 468 E N -0.414 119.724 120.200 -0.102 0.000 2.110 468 E HA -0.177 4.174 4.350 0.000 0.000 0.193 468 E C 1.979 178.568 176.600 -0.019 0.000 0.988 468 E CA 1.037 57.347 56.400 -0.150 0.000 0.804 468 E CB -0.179 29.197 29.700 -0.540 0.000 0.745 468 E HN 0.208 nan 8.360 nan 0.000 0.458 469 L N 0.149 121.346 121.223 -0.044 0.000 2.056 469 L HA -0.169 4.171 4.340 0.000 0.000 0.207 469 L C 2.202 179.101 176.870 0.048 0.000 1.078 469 L CA 1.597 56.495 54.840 0.097 0.000 0.749 469 L CB -0.562 41.526 42.059 0.048 0.000 0.901 469 L HN 0.118 nan 8.230 nan 0.000 0.433 470 Y N -0.031 120.224 120.300 -0.075 0.000 2.165 470 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 470 Y C 2.503 178.330 175.900 -0.122 0.000 1.155 470 Y CA 1.918 59.959 58.100 -0.098 0.000 1.164 470 Y CB -0.211 38.216 38.460 -0.055 0.000 0.978 470 Y HN 0.311 nan 8.280 nan 0.000 0.513 471 Q N -0.487 119.256 119.800 -0.094 0.000 2.224 471 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 471 Q C 2.319 178.210 176.000 -0.182 0.000 0.970 471 Q CA 1.056 56.762 55.803 -0.161 0.000 0.865 471 Q CB -0.601 28.129 28.738 -0.013 0.000 0.922 471 Q HN 0.514 nan 8.270 nan 0.000 0.445 472 L N -0.050 121.112 121.223 -0.102 0.000 2.109 472 L HA -0.064 4.276 4.340 0.000 0.000 0.207 472 L C 2.080 178.747 176.870 -0.338 0.000 1.086 472 L CA 1.375 56.158 54.840 -0.094 0.000 0.760 472 L CB -0.323 41.764 42.059 0.046 0.000 0.910 472 L HN 0.140 nan 8.230 nan 0.000 0.437 473 M N -1.307 117.966 119.600 -0.546 0.000 2.117 473 M HA -0.175 4.305 4.480 0.000 0.000 0.262 473 M C 2.211 177.639 176.300 -1.452 0.000 1.065 473 M CA 1.315 55.949 55.300 -1.109 0.000 1.114 473 M CB -0.419 31.433 32.600 -1.247 0.000 1.361 473 M HN 0.110 nan 8.290 nan 0.000 0.408 474 R N 0.780 120.705 120.500 -0.958 0.000 2.105 474 R HA -0.086 4.254 4.340 0.000 0.000 0.239 474 R C 2.082 178.151 176.300 -0.385 0.000 1.135 474 R CA 1.350 57.113 56.100 -0.563 0.000 0.967 474 R CB -1.340 28.738 30.300 -0.371 0.000 0.861 474 R HN 0.466 nan 8.270 nan 0.000 0.442 475 L N -0.125 120.894 121.223 -0.341 0.000 2.042 475 L HA -0.215 4.125 4.340 0.000 0.000 0.210 475 L C 2.569 179.301 176.870 -0.230 0.000 1.076 475 L CA 1.270 55.985 54.840 -0.207 0.000 0.749 475 L CB -0.636 41.344 42.059 -0.132 0.000 0.893 475 L HN 0.192 nan 8.230 nan 0.000 0.432 476 C N -1.164 117.896 119.300 -0.400 0.000 2.419 476 C HA -0.141 4.319 4.460 0.000 0.000 0.283 476 C C 1.789 176.609 174.990 -0.282 0.000 1.373 476 C CA 0.006 58.810 59.018 -0.356 0.000 1.781 476 C CB -1.046 26.394 27.740 -0.499 0.000 1.886 476 C HN 0.647 nan 8.230 nan 0.000 0.520 477 W N 1.346 122.395 121.300 -0.419 0.000 3.194 477 W HA 0.318 4.978 4.660 0.000 0.000 0.408 477 W C 0.612 177.048 176.519 -0.138 0.000 1.072 477 W CA -1.191 55.709 57.345 -0.742 0.000 1.953 477 W CB -0.929 27.918 29.460 -1.022 0.000 1.091 477 W HN 0.337 nan 8.180 nan 0.000 0.699 478 K N 0.950 121.451 120.400 0.169 0.000 2.414 478 K HA -0.054 4.266 4.320 0.000 0.000 0.272 478 K C 1.307 178.087 176.600 0.300 0.000 0.993 478 K CA 0.143 56.538 56.287 0.180 0.000 0.964 478 K CB 1.251 33.802 32.500 0.085 0.000 0.925 478 K HN -0.160 nan 8.250 nan 0.000 0.487 479 E N 2.856 123.191 120.200 0.225 0.000 2.023 479 E HA -0.185 4.165 4.350 0.000 0.000 0.196 479 E C -0.188 176.498 176.600 0.144 0.000 1.003 479 E CA 1.589 58.106 56.400 0.194 0.000 0.809 479 E CB 0.230 30.002 29.700 0.121 0.000 0.755 479 E HN 0.317 nan 8.360 nan 0.000 0.449 480 R N 0.603 121.167 120.500 0.106 0.000 2.316 480 R HA 0.082 4.422 4.340 0.000 0.000 0.314 480 R C -1.869 174.482 176.300 0.085 0.000 1.069 480 R CA -1.173 54.972 56.100 0.076 0.000 0.959 480 R CB 0.491 30.820 30.300 0.048 0.000 0.987 480 R HN 0.203 nan 8.270 nan 0.000 0.446 481 P HA -0.258 nan 4.420 nan 0.000 0.216 481 P C 1.005 178.336 177.300 0.051 0.000 1.153 481 P CA 1.274 64.422 63.100 0.080 0.000 0.858 481 P CB 0.165 31.899 31.700 0.058 0.000 0.789 482 E N -0.601 119.619 120.200 0.033 0.000 2.333 482 E HA -0.194 4.156 4.350 0.000 0.000 0.198 482 E C 0.744 177.341 176.600 -0.005 0.000 1.007 482 E CA 1.206 57.613 56.400 0.011 0.000 0.845 482 E CB -0.899 28.805 29.700 0.007 0.000 0.766 482 E HN 0.284 nan 8.360 nan 0.000 0.507 483 D N 0.997 121.401 120.400 0.005 0.000 2.348 483 D HA 0.045 4.686 4.640 0.000 0.000 0.211 483 D C 0.351 176.629 176.300 -0.037 0.000 0.998 483 D CA 0.193 54.184 54.000 -0.015 0.000 0.873 483 D CB 0.104 40.907 40.800 0.004 0.000 0.925 483 D HN 0.163 nan 8.370 nan 0.000 0.524 484 R N 1.804 122.295 120.500 -0.015 0.000 2.594 484 R HA 0.213 4.553 4.340 0.000 0.000 0.272 484 R C -2.056 174.181 176.300 -0.106 0.000 1.074 484 R CA -1.141 54.933 56.100 -0.042 0.000 1.105 484 R CB 0.200 30.510 30.300 0.016 0.000 1.008 484 R HN 0.052 nan 8.270 nan 0.000 0.472 485 P HA -0.016 nan 4.420 nan 0.000 0.273 485 P C -0.362 176.832 177.300 -0.177 0.000 1.250 485 P CA -0.300 62.684 63.100 -0.193 0.000 0.793 485 P CB 0.552 32.162 31.700 -0.149 0.000 1.011 486 T N -2.530 111.957 114.554 -0.111 0.000 2.849 486 T HA 0.241 4.591 4.350 0.000 0.000 0.284 486 T C 1.012 175.638 174.700 -0.123 0.000 1.004 486 T CA -0.235 61.814 62.100 -0.086 0.000 1.021 486 T CB -0.024 68.853 68.868 0.015 0.000 1.013 486 T HN 0.120 nan 8.240 nan 0.000 0.527 487 F N 0.169 120.097 119.950 -0.036 0.000 2.325 487 F HA 0.103 4.630 4.527 0.000 0.000 0.299 487 F C 2.279 178.021 175.800 -0.098 0.000 1.090 487 F CA 1.003 58.927 58.000 -0.127 0.000 1.392 487 F CB -0.508 38.392 39.000 -0.165 0.000 1.053 487 F HN 0.705 nan 8.300 nan 0.000 0.521 488 D N -1.187 119.291 120.400 0.130 0.000 2.144 488 D HA -0.256 4.384 4.640 0.000 0.000 0.200 488 D C 2.137 178.466 176.300 0.049 0.000 0.978 488 D CA 1.046 55.091 54.000 0.075 0.000 0.833 488 D CB -0.250 40.596 40.800 0.076 0.000 0.961 488 D HN 0.328 nan 8.370 nan 0.000 0.470 489 Y N 0.732 121.003 120.300 -0.049 0.000 2.145 489 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 489 Y C 1.944 177.784 175.900 -0.098 0.000 1.145 489 Y CA 1.464 59.521 58.100 -0.073 0.000 1.148 489 Y CB -0.382 38.027 38.460 -0.085 0.000 0.981 489 Y HN -0.010 nan 8.280 nan 0.000 0.507 490 L N 0.226 121.406 121.223 -0.071 0.000 2.042 490 L HA -0.268 4.072 4.340 0.000 0.000 0.210 490 L C 2.826 179.585 176.870 -0.185 0.000 1.076 490 L CA 1.922 56.670 54.840 -0.152 0.000 0.749 490 L CB -0.633 41.362 42.059 -0.106 0.000 0.893 490 L HN 0.209 nan 8.230 nan 0.000 0.432 491 R N -0.382 120.046 120.500 -0.119 0.000 2.083 491 R HA -0.206 4.135 4.340 0.000 0.000 0.237 491 R C 2.527 178.745 176.300 -0.137 0.000 1.137 491 R CA 1.954 58.000 56.100 -0.090 0.000 0.951 491 R CB -0.354 29.920 30.300 -0.044 0.000 0.851 491 R HN 0.218 nan 8.270 nan 0.000 0.434 492 S N -0.278 115.313 115.700 -0.181 0.000 2.359 492 S HA -0.103 4.367 4.470 0.000 0.000 0.224 492 S C 1.954 176.371 174.600 -0.305 0.000 1.035 492 S CA 1.535 59.615 58.200 -0.201 0.000 1.018 492 S CB -0.183 62.899 63.200 -0.197 0.000 0.876 492 S HN 0.276 nan 8.310 nan 0.000 0.448 493 V N 1.953 121.555 119.914 -0.521 0.000 2.307 493 V HA -0.112 4.008 4.120 0.000 0.000 0.245 493 V C 2.395 178.019 176.094 -0.782 0.000 1.045 493 V CA 1.755 63.632 62.300 -0.704 0.000 1.024 493 V CB -0.682 30.598 31.823 -0.906 0.000 0.651 493 V HN 0.464 nan 8.190 nan 0.000 0.449 494 L N -0.381 120.529 121.223 -0.522 0.000 2.083 494 L HA -0.201 4.140 4.340 0.000 0.000 0.209 494 L C 2.560 179.410 176.870 -0.032 0.000 1.083 494 L CA 1.592 56.266 54.840 -0.278 0.000 0.752 494 L CB -0.550 41.475 42.059 -0.056 0.000 0.899 494 L HN 0.401 nan 8.230 nan 0.000 0.433 495 E N -0.171 120.012 120.200 -0.028 0.000 2.106 495 E HA -0.209 4.141 4.350 0.000 0.000 0.192 495 E C 1.676 178.356 176.600 0.133 0.000 0.984 495 E CA 1.115 57.591 56.400 0.128 0.000 0.806 495 E CB 0.046 29.789 29.700 0.072 0.000 0.750 495 E HN 0.455 nan 8.360 nan 0.000 0.458 496 D N 0.032 120.439 120.400 0.011 0.000 2.117 496 D HA -0.125 4.515 4.640 0.000 0.000 0.198 496 D C 1.685 178.120 176.300 0.224 0.000 0.982 496 D CA 0.740 54.776 54.000 0.060 0.000 0.828 496 D CB -0.167 40.635 40.800 0.003 0.000 0.967 496 D HN 0.095 nan 8.370 nan 0.000 0.464 497 F N 0.536 120.512 119.950 0.043 0.000 2.126 497 F HA -0.141 4.386 4.527 0.000 0.000 0.299 497 F C 2.222 178.085 175.800 0.104 0.000 1.096 497 F CA 0.237 58.270 58.000 0.054 0.000 1.255 497 F CB -1.290 37.742 39.000 0.055 0.000 0.997 497 F HN -0.043 nan 8.300 nan 0.000 0.479 498 F N 1.725 121.792 119.950 0.195 0.000 2.084 498 F HA -0.180 4.348 4.527 0.000 0.000 0.296 498 F C 2.611 178.454 175.800 0.071 0.000 1.111 498 F CA 2.187 60.250 58.000 0.105 0.000 1.224 498 F CB -1.217 37.827 39.000 0.073 0.000 0.991 498 F HN -0.001 nan 8.300 nan 0.000 0.471 499 T N -1.409 112.960 114.554 -0.308 0.000 3.098 499 T HA 0.125 4.475 4.350 0.000 0.000 0.266 499 T C 1.882 176.459 174.700 -0.204 0.000 1.145 499 T CA 0.743 62.589 62.100 -0.423 0.000 1.092 499 T CB -0.775 67.956 68.868 -0.227 0.000 0.908 499 T HN 0.318 nan 8.240 nan 0.000 0.526 500 A N 2.027 124.800 122.820 -0.077 0.000 1.887 500 A HA 0.258 4.578 4.320 0.000 0.000 0.212 500 A C 1.858 179.416 177.584 -0.043 0.000 1.198 500 A CA 0.893 52.910 52.037 -0.033 0.000 0.628 500 A CB -0.971 18.044 19.000 0.025 0.000 0.847 500 A HN 0.674 nan 8.150 nan 0.000 0.449 501 T N 0.000 114.543 114.554 -0.018 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 501 T CB 0.000 68.899 68.868 0.052 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658