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 1v1h_1_B DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.209 176.094 0.192 0.000 1.182 319 V CA 0.000 62.381 62.300 0.135 0.000 1.235 319 V CB 0.000 31.923 31.823 0.167 0.000 1.184 320 S N 3.683 119.458 115.700 0.125 0.000 2.499 320 S HA 0.890 5.359 4.470 -0.000 0.000 0.279 320 S C -0.273 174.367 174.600 0.067 0.000 1.219 320 S CA -0.591 57.682 58.200 0.121 0.000 1.062 320 S CB 1.418 64.662 63.200 0.073 0.000 0.978 320 S HN 1.494 nan 8.310 nan 0.000 0.489 321 I N -1.015 119.571 120.570 0.027 0.000 2.740 321 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 321 I C -0.517 175.563 176.117 -0.063 0.000 1.044 321 I CA -1.257 59.991 61.300 -0.086 0.000 1.064 321 I CB 1.941 39.767 38.000 -0.290 0.000 1.249 321 I HN 0.569 nan 8.210 nan 0.000 0.433 322 K N 4.283 124.647 120.400 -0.061 0.000 2.231 322 K HA 0.293 4.613 4.320 -0.000 0.000 0.275 322 K C 0.293 176.859 176.600 -0.057 0.000 1.105 322 K CA -0.395 55.867 56.287 -0.041 0.000 0.931 322 K CB 0.727 33.211 32.500 -0.026 0.000 1.296 322 K HN 0.658 nan 8.250 nan 0.000 0.446 323 K N 0.584 120.952 120.400 -0.053 0.000 2.365 323 K HA -0.071 4.249 4.320 -0.000 0.000 0.199 323 K C 1.404 177.985 176.600 -0.030 0.000 1.045 323 K CA 1.114 57.368 56.287 -0.056 0.000 0.962 323 K CB 0.222 32.701 32.500 -0.036 0.000 0.759 323 K HN 0.509 nan 8.250 nan 0.000 0.469 324 S N -0.281 115.407 115.700 -0.020 0.000 2.603 324 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 324 S C 1.097 175.688 174.600 -0.015 0.000 0.967 324 S CA 0.032 58.224 58.200 -0.012 0.000 0.920 324 S CB 0.312 63.508 63.200 -0.006 0.000 0.773 324 S HN -0.075 nan 8.310 nan 0.000 0.529 325 S N 0.865 116.551 115.700 -0.022 0.000 2.499 325 S HA 0.584 5.053 4.470 -0.000 0.000 0.238 325 S C 1.014 175.599 174.600 -0.025 0.000 1.205 325 S CA -0.181 58.006 58.200 -0.021 0.000 1.203 325 S CB 0.222 63.409 63.200 -0.020 0.000 0.954 325 S HN 0.891 nan 8.310 nan 0.000 0.484 326 G N 1.273 110.058 108.800 -0.024 0.000 2.179 326 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.260 326 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.260 326 G C -0.061 174.825 174.900 -0.022 0.000 0.977 326 G CA 0.016 45.106 45.100 -0.016 0.000 0.641 326 G HN 0.505 nan 8.290 nan 0.000 0.533 327 L N -0.299 120.890 121.223 -0.056 0.000 2.334 327 L HA 0.777 5.117 4.340 -0.000 0.000 0.272 327 L C 0.150 176.932 176.870 -0.146 0.000 1.020 327 L CA -1.177 53.602 54.840 -0.100 0.000 0.812 327 L CB 1.888 43.861 42.059 -0.144 0.000 1.264 327 L HN 0.153 nan 8.230 nan 0.000 0.439 328 N N 0.088 118.677 118.700 -0.185 0.000 2.825 328 N HA 0.480 5.220 4.740 -0.000 0.000 0.253 328 N C -1.680 173.673 175.510 -0.262 0.000 1.426 328 N CA -0.547 52.388 53.050 -0.191 0.000 0.851 328 N CB 1.693 40.157 38.487 -0.038 0.000 1.470 328 N HN 0.166 nan 8.380 nan 0.000 0.517 329 F N 0.708 120.665 119.950 0.012 0.000 2.408 329 F HA 0.302 4.829 4.527 -0.000 0.000 0.344 329 F C 0.738 176.540 175.800 0.005 0.000 1.112 329 F CA -0.605 57.398 58.000 0.005 0.000 1.096 329 F CB 0.947 39.949 39.000 0.003 0.000 1.129 329 F HN 0.170 nan 8.300 nan 0.000 0.486 330 D N 3.560 124.077 120.400 0.196 0.000 2.460 330 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 330 D C -0.272 176.081 176.300 0.088 0.000 1.079 330 D CA -0.343 53.721 54.000 0.107 0.000 0.864 330 D CB 0.208 41.040 40.800 0.053 0.000 1.048 330 D HN 0.660 nan 8.370 nan 0.000 0.523 331 N N 3.165 121.905 118.700 0.066 0.000 2.678 331 N HA -0.282 4.458 4.740 -0.000 0.000 0.268 331 N C 0.151 175.668 175.510 0.012 0.000 1.010 331 N CA 1.499 54.565 53.050 0.026 0.000 0.784 331 N CB -0.686 37.809 38.487 0.013 0.000 0.905 331 N HN 0.638 nan 8.380 nan 0.000 0.552 332 T N -3.159 111.388 114.554 -0.012 0.000 7.990 332 T HA -0.242 4.108 4.350 -0.000 0.000 0.305 332 T C 0.176 174.924 174.700 0.081 0.000 2.080 332 T CA 1.507 63.558 62.100 -0.082 0.000 3.423 332 T CB -1.271 67.550 68.868 -0.078 0.000 1.630 332 T HN 0.976 nan 8.240 nan 0.000 0.911 333 A N 0.900 123.814 122.820 0.156 0.000 2.309 333 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 333 A C 0.228 177.963 177.584 0.251 0.000 1.165 333 A CA -0.503 51.634 52.037 0.167 0.000 0.821 333 A CB 0.297 19.338 19.000 0.068 0.000 1.102 333 A HN 0.551 nan 8.150 nan 0.000 0.500 334 I N 1.665 122.346 120.570 0.185 0.000 2.618 334 I HA 0.315 4.484 4.170 -0.000 0.000 0.284 334 I C 0.786 176.887 176.117 -0.027 0.000 1.146 334 I CA 0.489 61.794 61.300 0.008 0.000 1.425 334 I CB 0.791 38.766 38.000 -0.042 0.000 1.383 334 I HN 0.700 nan 8.210 nan 0.000 0.562 335 A N 7.241 130.023 122.820 -0.063 0.000 2.454 335 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 335 A C -0.532 177.042 177.584 -0.018 0.000 1.079 335 A CA -0.703 51.304 52.037 -0.049 0.000 0.731 335 A CB 1.054 20.035 19.000 -0.031 0.000 1.299 335 A HN 0.617 nan 8.150 nan 0.000 0.413 336 I N 1.692 122.292 120.570 0.050 0.000 2.529 336 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 336 I C 0.182 176.431 176.117 0.221 0.000 1.082 336 I CA -0.154 61.233 61.300 0.146 0.000 1.406 336 I CB 0.735 38.891 38.000 0.260 0.000 1.405 336 I HN 0.646 nan 8.210 nan 0.000 0.548 337 N N 6.091 124.859 118.700 0.114 0.000 2.678 337 N HA 0.364 5.103 4.740 -0.000 0.000 0.231 337 N C -0.711 174.827 175.510 0.047 0.000 1.038 337 N CA -0.335 52.771 53.050 0.093 0.000 0.932 337 N CB 0.846 39.353 38.487 0.034 0.000 1.176 337 N HN 0.642 nan 8.380 nan 0.000 0.511 338 A N 1.901 124.729 122.820 0.014 0.000 2.289 338 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 338 A C 0.819 178.342 177.584 -0.102 0.000 1.208 338 A CA -0.233 51.726 52.037 -0.129 0.000 0.845 338 A CB 0.460 19.187 19.000 -0.454 0.000 1.125 338 A HN 0.636 nan 8.150 nan 0.000 0.517 339 G N 1.113 109.865 108.800 -0.079 0.000 2.940 339 G HA2 0.448 4.408 3.960 -0.000 0.000 0.164 339 G HA3 0.448 4.408 3.960 -0.000 0.000 0.164 339 G C -0.322 174.539 174.900 -0.064 0.000 1.326 339 G CA -0.875 44.191 45.100 -0.057 0.000 1.020 339 G HN 0.745 nan 8.290 nan 0.000 0.586 340 K N 0.057 120.431 120.400 -0.043 0.000 2.489 340 K HA 0.343 4.663 4.320 -0.000 0.000 0.278 340 K C 1.066 177.641 176.600 -0.042 0.000 1.000 340 K CA 1.162 57.426 56.287 -0.039 0.000 1.012 340 K CB 0.553 33.037 32.500 -0.027 0.000 0.903 340 K HN 1.035 nan 8.250 nan 0.000 0.485 341 G N 1.824 110.600 108.800 -0.041 0.000 2.179 341 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 341 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 341 G C -0.110 174.764 174.900 -0.043 0.000 0.977 341 G CA -0.072 45.008 45.100 -0.034 0.000 0.641 341 G HN 0.441 nan 8.290 nan 0.000 0.533 342 L N -0.178 120.997 121.223 -0.079 0.000 2.350 342 L HA 0.850 5.189 4.340 -0.000 0.000 0.260 342 L C -0.041 176.706 176.870 -0.206 0.000 1.015 342 L CA -0.883 53.883 54.840 -0.123 0.000 0.821 342 L CB 2.250 44.222 42.059 -0.146 0.000 1.370 342 L HN 0.528 nan 8.230 nan 0.000 0.416 343 E N 0.224 120.259 120.200 -0.276 0.000 2.429 343 E HA 0.482 4.832 4.350 -0.000 0.000 0.280 343 E C -1.778 174.545 176.600 -0.462 0.000 1.068 343 E CA -0.892 55.282 56.400 -0.377 0.000 0.837 343 E CB 1.408 31.021 29.700 -0.145 0.000 1.357 343 E HN 0.153 nan 8.360 nan 0.000 0.455 344 F N 0.922 120.879 119.950 0.011 0.000 2.385 344 F HA 0.292 4.819 4.527 -0.000 0.000 0.336 344 F C 0.485 176.288 175.800 0.006 0.000 1.100 344 F CA -0.755 57.248 58.000 0.005 0.000 1.116 344 F CB 0.906 39.908 39.000 0.003 0.000 1.166 344 F HN 0.375 nan 8.300 nan 0.000 0.511 345 D N 1.586 122.094 120.400 0.181 0.000 2.365 345 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 345 D C 0.818 177.171 176.300 0.090 0.000 1.190 345 D CA 0.067 54.124 54.000 0.094 0.000 0.867 345 D CB 0.867 41.695 40.800 0.047 0.000 1.050 345 D HN 0.677 nan 8.370 nan 0.000 0.491 346 T N 0.226 114.828 114.554 0.080 0.000 3.163 346 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 346 T C 0.697 175.420 174.700 0.039 0.000 1.056 346 T CA -0.234 61.903 62.100 0.060 0.000 0.947 346 T CB -0.423 68.484 68.868 0.065 0.000 1.016 346 T HN 0.281 nan 8.240 nan 0.000 0.554 347 N N 1.715 120.436 118.700 0.035 0.000 2.214 347 N HA 0.122 4.862 4.740 -0.000 0.000 0.214 347 N C 0.421 175.941 175.510 0.016 0.000 1.132 347 N CA -0.182 52.883 53.050 0.025 0.000 0.856 347 N CB 0.713 39.216 38.487 0.027 0.000 1.020 347 N HN 0.512 nan 8.380 nan 0.000 0.509 348 T N -2.929 111.633 114.554 0.013 0.000 2.816 348 T HA 0.202 4.552 4.350 -0.000 0.000 0.282 348 T C 1.417 176.120 174.700 0.004 0.000 0.993 348 T CA -0.559 61.544 62.100 0.005 0.000 0.994 348 T CB 1.457 70.326 68.868 0.002 0.000 1.025 348 T HN -0.168 nan 8.240 nan 0.000 0.529 349 S N 0.529 116.229 115.700 0.000 0.000 2.402 349 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 349 S C 1.577 176.176 174.600 -0.001 0.000 1.030 349 S CA 1.576 59.776 58.200 -0.001 0.000 1.003 349 S CB -0.393 62.806 63.200 -0.003 0.000 0.813 349 S HN 0.833 nan 8.310 nan 0.000 0.477 350 E N 0.535 120.734 120.200 -0.002 0.000 2.481 350 E HA 0.194 4.543 4.350 -0.000 0.000 0.198 350 E C -0.047 176.550 176.600 -0.005 0.000 1.027 350 E CA -0.183 56.214 56.400 -0.005 0.000 0.900 350 E CB 0.455 30.151 29.700 -0.007 0.000 0.993 350 E HN 0.217 nan 8.360 nan 0.000 0.482 351 S N 2.285 117.985 115.700 -0.000 0.000 2.603 351 S HA 0.108 4.578 4.470 -0.000 0.000 0.268 351 S C -1.417 173.183 174.600 0.001 0.000 1.317 351 S CA -0.943 57.258 58.200 0.002 0.000 1.012 351 S CB 0.770 63.977 63.200 0.013 0.000 0.926 351 S HN 0.153 nan 8.310 nan 0.000 0.539 352 P HA 0.182 nan 4.420 nan 0.000 0.255 352 P C -0.153 177.135 177.300 -0.020 0.000 1.248 352 P CA 0.233 63.331 63.100 -0.004 0.000 0.807 352 P CB 0.227 31.928 31.700 0.001 0.000 1.150 353 D N 0.480 120.868 120.400 -0.020 0.000 2.183 353 D HA 0.045 4.685 4.640 -0.000 0.000 0.203 353 D C 0.883 177.159 176.300 -0.041 0.000 0.969 353 D CA 1.021 55.003 54.000 -0.029 0.000 0.842 353 D CB 0.309 41.096 40.800 -0.021 0.000 0.957 353 D HN 0.312 nan 8.370 nan 0.000 0.484 354 I N 1.480 122.030 120.570 -0.033 0.000 2.439 354 I HA 0.213 4.382 4.170 -0.000 0.000 0.283 354 I C -0.781 175.318 176.117 -0.030 0.000 1.023 354 I CA -0.671 60.605 61.300 -0.039 0.000 1.100 354 I CB 1.417 39.401 38.000 -0.026 0.000 1.238 354 I HN -0.309 nan 8.210 nan 0.000 0.445 355 N N 7.682 126.354 118.700 -0.046 0.000 2.399 355 N HA 0.467 5.207 4.740 -0.000 0.000 0.280 355 N C -2.544 172.991 175.510 0.041 0.000 1.008 355 N CA -1.261 51.791 53.050 0.004 0.000 0.894 355 N CB 2.058 40.556 38.487 0.017 0.000 1.273 355 N HN 0.288 nan 8.380 nan 0.000 0.486 356 P HA 0.247 nan 4.420 nan 0.000 0.272 356 P C -0.030 177.392 177.300 0.204 0.000 1.240 356 P CA -0.451 62.703 63.100 0.090 0.000 0.791 356 P CB 1.325 33.049 31.700 0.040 0.000 0.978 357 I N 0.670 121.364 120.570 0.207 0.000 2.440 357 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 357 I C 0.170 176.314 176.117 0.044 0.000 0.995 357 I CA -0.504 60.905 61.300 0.181 0.000 1.306 357 I CB 0.617 38.727 38.000 0.183 0.000 1.407 357 I HN 0.437 nan 8.210 nan 0.000 0.501 358 K N 3.670 124.065 120.400 -0.009 0.000 2.495 358 K HA 0.535 4.855 4.320 -0.000 0.000 0.268 358 K C -0.790 175.810 176.600 0.001 0.000 1.008 358 K CA -0.827 55.453 56.287 -0.012 0.000 0.882 358 K CB 1.262 33.746 32.500 -0.025 0.000 1.443 358 K HN 0.586 nan 8.250 nan 0.000 0.447 359 T N -1.157 113.438 114.554 0.070 0.000 2.813 359 T HA 0.160 4.510 4.350 -0.000 0.000 0.297 359 T C -0.204 174.559 174.700 0.105 0.000 1.036 359 T CA -0.621 61.532 62.100 0.088 0.000 1.044 359 T CB 0.703 69.651 68.868 0.133 0.000 0.993 359 T HN 0.582 nan 8.240 nan 0.000 0.535 360 K N 1.558 121.981 120.400 0.039 0.000 2.358 360 K HA 0.555 4.875 4.320 -0.000 0.000 0.260 360 K C -0.741 175.856 176.600 -0.005 0.000 0.956 360 K CA -0.951 55.350 56.287 0.023 0.000 0.834 360 K CB 0.642 33.132 32.500 -0.017 0.000 1.102 360 K HN 0.798 nan 8.250 nan 0.000 0.431 361 I N 0.169 120.722 120.570 -0.028 0.000 2.785 361 I HA 0.783 4.952 4.170 -0.000 0.000 0.302 361 I C -0.216 175.854 176.117 -0.079 0.000 1.069 361 I CA -0.800 60.444 61.300 -0.093 0.000 1.045 361 I CB 2.374 40.233 38.000 -0.235 0.000 1.236 361 I HN 0.628 nan 8.210 nan 0.000 0.429 362 G N 2.069 110.825 108.800 -0.075 0.000 3.195 362 G HA2 0.453 4.413 3.960 -0.000 0.000 0.217 362 G HA3 0.453 4.413 3.960 -0.000 0.000 0.217 362 G C -1.036 173.829 174.900 -0.058 0.000 1.166 362 G CA -0.776 44.292 45.100 -0.054 0.000 0.812 362 G HN 0.662 nan 8.290 nan 0.000 0.617 363 S N -0.347 115.329 115.700 -0.040 0.000 2.558 363 S HA 0.378 4.848 4.470 -0.000 0.000 0.293 363 S C 1.379 175.956 174.600 -0.039 0.000 1.292 363 S CA 1.357 59.536 58.200 -0.036 0.000 1.063 363 S CB 0.686 63.870 63.200 -0.026 0.000 0.831 363 S HN 2.135 nan 8.310 nan 0.000 0.499 364 G N 1.993 110.771 108.800 -0.037 0.000 2.217 364 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 364 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 364 G C 0.009 174.888 174.900 -0.033 0.000 0.990 364 G CA 0.018 45.099 45.100 -0.031 0.000 0.627 364 G HN 0.641 nan 8.290 nan 0.000 0.522 365 I N 0.452 120.985 120.570 -0.062 0.000 2.608 365 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 365 I C -0.811 175.212 176.117 -0.157 0.000 1.049 365 I CA -0.931 60.311 61.300 -0.096 0.000 1.063 365 I CB 2.128 40.057 38.000 -0.118 0.000 1.248 365 I HN 0.002 nan 8.210 nan 0.000 0.424 366 D N 2.448 122.745 120.400 -0.171 0.000 2.592 366 D HA 0.431 5.070 4.640 -0.000 0.000 0.263 366 D C -1.613 174.509 176.300 -0.297 0.000 1.132 366 D CA -0.317 53.552 54.000 -0.218 0.000 0.996 366 D CB 2.204 42.970 40.800 -0.056 0.000 1.442 366 D HN 0.149 nan 8.370 nan 0.000 0.486 367 Y N 1.012 121.323 120.300 0.017 0.000 2.361 367 Y HA 0.252 4.802 4.550 -0.000 0.000 0.332 367 Y C 1.068 176.976 175.900 0.013 0.000 1.101 367 Y CA -0.894 57.213 58.100 0.011 0.000 1.137 367 Y CB 0.848 39.312 38.460 0.007 0.000 1.207 367 Y HN 0.274 nan 8.280 nan 0.000 0.463 368 N N 0.564 119.368 118.700 0.173 0.000 2.374 368 N HA 0.009 4.749 4.740 -0.000 0.000 0.284 368 N C 0.854 176.414 175.510 0.084 0.000 1.280 368 N CA -0.012 53.098 53.050 0.099 0.000 0.963 368 N CB 0.125 38.643 38.487 0.052 0.000 1.141 368 N HN 0.756 nan 8.380 nan 0.000 0.565 369 E N -1.259 118.971 120.200 0.049 0.000 2.204 369 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 369 E C 0.176 176.785 176.600 0.015 0.000 0.990 369 E CA 1.191 57.609 56.400 0.030 0.000 0.821 369 E CB -0.388 29.324 29.700 0.021 0.000 0.750 369 E HN 0.490 nan 8.360 nan 0.000 0.477 370 N N 0.346 119.054 118.700 0.014 0.000 2.322 370 N HA 0.075 4.814 4.740 -0.000 0.000 0.194 370 N C 0.798 176.301 175.510 -0.012 0.000 1.126 370 N CA 0.860 53.909 53.050 -0.002 0.000 0.845 370 N CB 1.106 39.592 38.487 -0.002 0.000 0.976 370 N HN 0.451 nan 8.380 nan 0.000 0.475 371 G N 0.059 108.857 108.800 -0.004 0.000 2.148 371 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 371 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 371 G C 0.230 175.155 174.900 0.042 0.000 0.981 371 G CA 0.265 45.325 45.100 -0.066 0.000 0.670 371 G HN 0.610 nan 8.290 nan 0.000 0.528 372 A N 0.086 122.966 122.820 0.100 0.000 2.354 372 A HA 0.785 5.105 4.320 -0.000 0.000 0.269 372 A C 0.704 178.410 177.584 0.204 0.000 1.109 372 A CA -0.075 52.033 52.037 0.119 0.000 0.800 372 A CB 0.335 19.361 19.000 0.044 0.000 1.045 372 A HN 0.557 nan 8.150 nan 0.000 0.489 373 M N 2.505 122.207 119.600 0.170 0.000 2.200 373 M HA 0.375 4.855 4.480 -0.000 0.000 0.355 373 M C -0.101 176.209 176.300 0.017 0.000 1.283 373 M CA 0.447 55.791 55.300 0.073 0.000 1.124 373 M CB 0.131 32.747 32.600 0.026 0.000 1.625 373 M HN 0.662 nan 8.290 nan 0.000 0.463 374 I N -0.797 119.771 120.570 -0.002 0.000 3.002 374 I HA 0.678 4.847 4.170 -0.000 0.000 0.310 374 I C 0.017 176.170 176.117 0.059 0.000 1.087 374 I CA -0.972 60.340 61.300 0.020 0.000 1.017 374 I CB 2.237 40.253 38.000 0.027 0.000 1.226 374 I HN 0.633 nan 8.210 nan 0.000 0.443 375 T N 0.383 115.030 114.554 0.155 0.000 2.851 375 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 375 T C -0.191 174.605 174.700 0.160 0.000 0.977 375 T CA -0.643 61.545 62.100 0.148 0.000 1.126 375 T CB 0.890 69.858 68.868 0.167 0.000 0.916 375 T HN 0.750 nan 8.240 nan 0.000 0.529 376 K N 3.878 124.309 120.400 0.051 0.000 2.267 376 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 376 K C -0.729 175.854 176.600 -0.029 0.000 1.078 376 K CA -0.608 55.693 56.287 0.023 0.000 0.903 376 K CB 0.207 32.704 32.500 -0.004 0.000 1.111 376 K HN 0.643 nan 8.250 nan 0.000 0.475 377 L N 3.588 124.765 121.223 -0.076 0.000 2.309 377 L HA 0.499 4.838 4.340 -0.000 0.000 0.282 377 L C 0.760 177.571 176.870 -0.098 0.000 1.036 377 L CA -0.748 54.003 54.840 -0.149 0.000 0.806 377 L CB 1.717 43.570 42.059 -0.344 0.000 1.220 377 L HN 0.799 nan 8.230 nan 0.000 0.429 378 G N 1.068 109.821 108.800 -0.077 0.000 3.122 378 G HA2 0.646 4.606 3.960 -0.000 0.000 0.180 378 G HA3 0.646 4.606 3.960 -0.000 0.000 0.180 378 G C -0.676 174.204 174.900 -0.033 0.000 1.279 378 G CA -0.441 44.633 45.100 -0.044 0.000 0.987 378 G HN 0.708 nan 8.290 nan 0.000 0.589 379 A N -1.285 121.534 122.820 -0.002 0.000 2.546 379 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 379 A C 1.512 179.137 177.584 0.068 0.000 1.063 379 A CA 1.498 53.557 52.037 0.038 0.000 0.757 379 A CB -0.627 18.410 19.000 0.061 0.000 0.991 379 A HN 2.545 nan 8.150 nan 0.000 0.503 380 G N 1.069 109.932 108.800 0.106 0.000 2.217 380 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 380 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 380 G C 0.027 174.928 174.900 0.002 0.000 0.990 380 G CA 0.386 45.574 45.100 0.146 0.000 0.627 380 G HN 0.861 nan 8.290 nan 0.000 0.522 381 L N 1.006 122.197 121.223 -0.053 0.000 2.333 381 L HA 0.816 5.156 4.340 -0.000 0.000 0.269 381 L C 0.467 177.231 176.870 -0.178 0.000 1.010 381 L CA -0.279 54.489 54.840 -0.120 0.000 0.818 381 L CB 2.234 44.200 42.059 -0.154 0.000 1.306 381 L HN 0.498 nan 8.230 nan 0.000 0.430 382 S N -0.022 115.543 115.700 -0.224 0.000 2.643 382 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 382 S C -1.191 173.220 174.600 -0.315 0.000 1.166 382 S CA -0.875 57.157 58.200 -0.281 0.000 0.815 382 S CB 1.346 64.485 63.200 -0.101 0.000 1.139 382 S HN 0.197 nan 8.310 nan 0.000 0.472 383 F N 2.345 122.297 119.950 0.004 0.000 2.385 383 F HA 0.484 5.010 4.527 -0.001 0.000 0.336 383 F C 0.904 176.706 175.800 0.003 0.000 1.100 383 F CA -0.700 57.301 58.000 0.002 0.000 1.116 383 F CB 0.820 39.822 39.000 0.002 0.000 1.166 383 F HN 0.790 nan 8.300 nan 0.000 0.511 384 D N 0.298 120.815 120.400 0.194 0.000 2.433 384 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 384 D C 0.827 177.185 176.300 0.096 0.000 1.226 384 D CA -0.493 53.574 54.000 0.111 0.000 1.015 384 D CB 0.082 40.926 40.800 0.073 0.000 1.091 384 D HN 0.577 nan 8.370 nan 0.000 0.527 385 N N -1.249 117.486 118.700 0.058 0.000 2.348 385 N HA -0.241 4.499 4.740 -0.000 0.000 0.185 385 N C 1.140 176.663 175.510 0.021 0.000 1.019 385 N CA 1.476 54.548 53.050 0.036 0.000 0.880 385 N CB -0.202 38.300 38.487 0.025 0.000 0.965 385 N HN 0.331 nan 8.380 nan 0.000 0.437 386 S N -1.965 113.750 115.700 0.025 0.000 2.575 386 S HA 0.314 4.783 4.470 -0.000 0.000 0.215 386 S C 1.469 176.064 174.600 -0.008 0.000 0.966 386 S CA -0.039 58.166 58.200 0.008 0.000 0.911 386 S CB -0.371 62.837 63.200 0.013 0.000 0.780 386 S HN 0.663 nan 8.310 nan 0.000 0.514 387 G N 0.652 109.454 108.800 0.003 0.000 2.136 387 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.242 387 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.242 387 G C 0.223 175.164 174.900 0.069 0.000 0.989 387 G CA -0.051 45.008 45.100 -0.070 0.000 0.682 387 G HN 1.261 nan 8.290 nan 0.000 0.522 388 A N -0.417 122.483 122.820 0.134 0.000 2.322 388 A HA 0.773 5.093 4.320 -0.000 0.000 0.269 388 A C 0.560 178.287 177.584 0.239 0.000 1.094 388 A CA -0.396 51.733 52.037 0.154 0.000 0.807 388 A CB 0.491 19.539 19.000 0.081 0.000 1.047 388 A HN 0.795 nan 8.150 nan 0.000 0.487 389 I N 1.286 121.963 120.570 0.179 0.000 2.416 389 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 389 I C 0.691 176.814 176.117 0.010 0.000 1.051 389 I CA 0.365 61.704 61.300 0.064 0.000 1.375 389 I CB 1.173 39.182 38.000 0.016 0.000 1.407 389 I HN 0.616 nan 8.210 nan 0.000 0.516 390 T N 5.427 119.963 114.554 -0.030 0.000 2.896 390 T HA 0.464 4.814 4.350 -0.000 0.000 0.297 390 T C 0.510 175.181 174.700 -0.047 0.000 1.108 390 T CA -0.498 61.589 62.100 -0.022 0.000 1.004 390 T CB 1.540 70.412 68.868 0.007 0.000 1.159 390 T HN 0.519 nan 8.240 nan 0.000 0.499 391 I N 1.762 122.309 120.570 -0.039 0.000 3.603 391 I HA 0.301 4.471 4.170 -0.000 0.000 0.297 391 I C 1.351 177.458 176.117 -0.016 0.000 1.269 391 I CA 0.117 61.388 61.300 -0.049 0.000 1.361 391 I CB -0.112 37.849 38.000 -0.064 0.000 1.063 391 I HN 0.697 nan 8.210 nan 0.000 0.448 458 Y N 0.075 120.362 120.300 -0.022 0.000 2.334 458 Y HA 0.663 5.214 4.550 0.000 0.000 0.325 458 Y C 1.006 176.903 175.900 -0.004 0.000 1.308 458 Y CA -0.891 57.202 58.100 -0.013 0.000 1.389 458 Y CB 1.097 39.554 38.460 -0.005 0.000 1.328 458 Y HN 0.208 nan 8.280 nan 0.000 0.532 459 I N 4.057 124.726 120.570 0.165 0.000 2.321 459 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 459 I C -1.834 174.390 176.117 0.178 0.000 0.998 459 I CA -1.828 59.540 61.300 0.112 0.000 1.227 459 I CB 1.015 39.053 38.000 0.064 0.000 1.368 459 I HN 0.504 nan 8.210 nan 0.000 0.466 460 P HA 0.168 nan 4.420 nan 0.000 0.274 460 P C -0.667 176.798 177.300 0.275 0.000 1.246 460 P CA -0.485 62.726 63.100 0.184 0.000 0.795 460 P CB 0.649 32.437 31.700 0.146 0.000 1.006 461 E N 0.392 120.668 120.200 0.127 0.000 2.414 461 E HA 0.332 4.681 4.350 -0.000 0.000 0.263 461 E C -0.284 176.227 176.600 -0.149 0.000 1.000 461 E CA -0.182 56.218 56.400 -0.001 0.000 0.914 461 E CB 0.183 29.854 29.700 -0.049 0.000 0.948 461 E HN 0.533 nan 8.360 nan 0.000 0.444 462 A N 5.413 127.863 122.820 -0.617 0.000 2.386 462 A HA 0.401 4.720 4.320 -0.000 0.000 0.248 462 A C -2.078 175.115 177.584 -0.651 0.000 1.082 462 A CA -1.211 50.127 52.037 -1.166 0.000 0.789 462 A CB -0.359 17.495 19.000 -1.911 0.000 1.025 462 A HN 0.649 nan 8.150 nan 0.000 0.490 463 P HA 0.059 nan 4.420 nan 0.000 0.265 463 P C -0.235 176.930 177.300 -0.225 0.000 1.187 463 P CA 0.312 63.194 63.100 -0.363 0.000 0.766 463 P CB 0.311 31.811 31.700 -0.333 0.000 0.820 464 R N 2.502 122.937 120.500 -0.107 0.000 4.048 464 R HA 0.053 4.393 4.340 -0.000 0.000 0.290 464 R C 0.201 176.498 176.300 -0.005 0.000 1.519 464 R CA 0.005 56.072 56.100 -0.055 0.000 1.446 464 R CB -0.158 30.108 30.300 -0.056 0.000 1.455 464 R HN 0.505 nan 8.270 nan 0.000 0.706 465 D N -1.311 119.114 120.400 0.042 0.000 2.392 465 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 465 D C 1.128 177.454 176.300 0.042 0.000 1.046 465 D CA 0.818 54.850 54.000 0.053 0.000 0.865 465 D CB 0.610 41.464 40.800 0.089 0.000 0.969 465 D HN 0.338 nan 8.370 nan 0.000 0.509 466 G N -0.381 108.446 108.800 0.045 0.000 2.205 466 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.180 466 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.180 466 G C -0.218 174.689 174.900 0.013 0.000 1.004 466 G CA -0.430 44.683 45.100 0.021 0.000 0.670 466 G HN 0.256 nan 8.290 nan 0.000 0.496 467 Q N 0.044 119.861 119.800 0.030 0.000 2.345 467 Q HA 0.768 5.108 4.340 -0.000 0.000 0.268 467 Q C 0.143 176.101 176.000 -0.070 0.000 1.054 467 Q CA -0.106 55.663 55.803 -0.057 0.000 0.835 467 Q CB 1.956 30.602 28.738 -0.154 0.000 1.339 467 Q HN 0.826 nan 8.270 nan 0.000 0.447 468 A N 1.870 124.617 122.820 -0.121 0.000 2.401 468 A HA 0.551 4.871 4.320 -0.000 0.000 0.259 468 A C -1.137 176.336 177.584 -0.184 0.000 1.103 468 A CA 0.007 52.004 52.037 -0.067 0.000 0.789 468 A CB 0.136 19.119 19.000 -0.029 0.000 1.035 468 A HN 0.562 nan 8.150 nan 0.000 0.491 469 Y N 0.214 120.510 120.300 -0.008 0.000 2.485 469 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 469 Y C 0.405 176.452 175.900 0.244 0.000 0.998 469 Y CA -0.542 57.615 58.100 0.096 0.000 1.059 469 Y CB 2.365 40.798 38.460 -0.045 0.000 1.234 469 Y HN 0.740 nan 8.280 nan 0.000 0.461 470 V N 0.044 120.278 119.914 0.534 0.000 3.046 470 V HA 0.743 4.863 4.120 -0.000 0.000 0.316 470 V C -1.051 175.290 176.094 0.411 0.000 1.104 470 V CA -1.371 61.188 62.300 0.433 0.000 1.006 470 V CB 2.077 33.984 31.823 0.141 0.000 1.058 470 V HN 0.718 nan 8.190 nan 0.000 0.440 471 R N 1.878 122.425 120.500 0.079 0.000 2.229 471 R HA 0.626 4.966 4.340 -0.000 0.000 0.332 471 R C -0.608 175.602 176.300 -0.151 0.000 0.989 471 R CA -0.279 55.669 56.100 -0.254 0.000 0.842 471 R CB 0.838 30.834 30.300 -0.507 0.000 1.119 471 R HN 0.964 nan 8.270 nan 0.000 0.456 472 K N 3.251 123.592 120.400 -0.099 0.000 2.507 472 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 472 K C -1.118 175.452 176.600 -0.050 0.000 0.943 472 K CA -0.477 55.783 56.287 -0.045 0.000 0.808 472 K CB 1.099 33.639 32.500 0.067 0.000 1.142 472 K HN 0.555 nan 8.250 nan 0.000 0.426 473 D N 3.842 124.204 120.400 -0.063 0.000 2.723 473 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 473 D C 0.461 176.712 176.300 -0.080 0.000 1.138 473 D CA 2.040 56.007 54.000 -0.055 0.000 0.676 473 D CB -1.187 39.603 40.800 -0.017 0.000 1.069 473 D HN 1.163 nan 8.370 nan 0.000 0.430 474 G N -0.376 108.343 108.800 -0.135 0.000 2.198 474 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 474 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 474 G C 0.033 174.821 174.900 -0.188 0.000 1.042 474 G CA 0.763 45.763 45.100 -0.165 0.000 0.791 474 G HN 0.497 nan 8.290 nan 0.000 0.502 475 E N -2.012 118.054 120.200 -0.224 0.000 2.430 475 E HA 0.407 4.756 4.350 -0.000 0.000 0.279 475 E C -1.026 175.448 176.600 -0.210 0.000 1.003 475 E CA -0.986 55.307 56.400 -0.178 0.000 0.801 475 E CB 1.288 30.972 29.700 -0.026 0.000 1.313 475 E HN 0.204 nan 8.360 nan 0.000 0.459 476 W N 1.487 122.814 121.300 0.046 0.000 2.332 476 W HA 0.394 5.054 4.660 -0.001 0.000 0.306 476 W C -0.398 176.280 176.519 0.265 0.000 1.149 476 W CA -0.460 56.943 57.345 0.096 0.000 1.271 476 W CB 1.046 30.435 29.460 -0.118 0.000 1.243 476 W HN 0.049 nan 8.180 nan 0.000 0.459 477 V N 5.400 125.689 119.914 0.626 0.000 2.604 477 V HA 0.335 4.454 4.120 -0.000 0.000 0.305 477 V C 0.203 176.560 176.094 0.437 0.000 1.043 477 V CA -1.369 61.224 62.300 0.489 0.000 0.888 477 V CB 1.364 33.424 31.823 0.395 0.000 0.995 477 V HN 0.330 nan 8.190 nan 0.000 0.429 478 L N 3.136 124.433 121.223 0.123 0.000 2.514 478 L HA 0.002 4.341 4.340 -0.000 0.000 0.280 478 L C 1.436 178.338 176.870 0.053 0.000 1.223 478 L CA 0.065 54.772 54.840 -0.221 0.000 0.864 478 L CB 0.193 42.096 42.059 -0.261 0.000 1.118 478 L HN 0.643 nan 8.230 nan 0.000 0.494 479 L N 1.816 123.041 121.223 0.003 0.000 2.201 479 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 479 L C 2.336 179.287 176.870 0.135 0.000 1.105 479 L CA 1.534 56.467 54.840 0.154 0.000 0.775 479 L CB -0.407 41.688 42.059 0.061 0.000 0.913 479 L HN 0.757 nan 8.230 nan 0.000 0.440 480 S N -0.468 115.227 115.700 -0.008 0.000 2.372 480 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 480 S C 1.772 176.317 174.600 -0.093 0.000 1.044 480 S CA 1.965 60.138 58.200 -0.045 0.000 1.050 480 S CB -1.117 62.033 63.200 -0.083 0.000 0.901 480 S HN 0.773 nan 8.310 nan 0.000 0.447 481 T N -0.843 113.572 114.554 -0.231 0.000 3.139 481 T HA -0.001 4.349 4.350 -0.000 0.000 0.267 481 T C 0.863 175.158 174.700 -0.675 0.000 1.164 481 T CA 0.884 62.687 62.100 -0.495 0.000 1.075 481 T CB -0.520 67.943 68.868 -0.676 0.000 0.904 481 T HN 0.430 nan 8.240 nan 0.000 0.540 482 F N -0.349 119.597 119.950 -0.007 0.000 2.767 482 F HA 0.520 5.047 4.527 -0.001 0.000 0.323 482 F C 0.807 176.604 175.800 -0.004 0.000 1.091 482 F CA -0.970 57.029 58.000 -0.002 0.000 1.192 482 F CB 0.168 39.170 39.000 0.004 0.000 1.056 482 F HN 0.061 nan 8.300 nan 0.000 0.571 483 L N 0.000 121.293 121.223 0.117 0.000 2.949 483 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 483 L CA 0.000 54.882 54.840 0.070 0.000 0.813 483 L CB 0.000 42.086 42.059 0.045 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502