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_F 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 0.000 176.214 176.094 0.200 0.000 1.182 319 V CA 0.000 62.373 62.300 0.122 0.000 1.235 319 V CB 0.000 31.903 31.823 0.133 0.000 1.184 320 S N 7.463 123.242 115.700 0.131 0.000 2.525 320 S HA 0.864 5.334 4.470 0.000 0.000 0.278 320 S C -0.217 174.425 174.600 0.070 0.000 1.234 320 S CA -0.479 57.798 58.200 0.129 0.000 1.058 320 S CB 1.434 64.681 63.200 0.077 0.000 0.983 320 S HN 1.411 nan 8.310 nan 0.000 0.495 321 I N -1.358 119.226 120.570 0.023 0.000 2.740 321 I HA 0.609 4.779 4.170 0.000 0.000 0.303 321 I C -0.587 175.489 176.117 -0.068 0.000 1.044 321 I CA -1.271 59.974 61.300 -0.092 0.000 1.064 321 I CB 2.048 39.867 38.000 -0.302 0.000 1.249 321 I HN 0.590 nan 8.210 nan 0.000 0.433 322 K N 3.958 124.319 120.400 -0.065 0.000 2.257 322 K HA 0.333 4.653 4.320 0.000 0.000 0.270 322 K C 0.206 176.773 176.600 -0.055 0.000 1.098 322 K CA -0.463 55.800 56.287 -0.040 0.000 0.943 322 K CB 0.788 33.273 32.500 -0.025 0.000 1.316 322 K HN 0.665 nan 8.250 nan 0.000 0.447 323 K N 0.517 120.884 120.400 -0.055 0.000 2.362 323 K HA -0.088 4.232 4.320 0.000 0.000 0.200 323 K C 1.517 178.099 176.600 -0.031 0.000 1.046 323 K CA 1.268 57.521 56.287 -0.058 0.000 0.952 323 K CB 0.176 32.650 32.500 -0.043 0.000 0.753 323 K HN 0.528 nan 8.250 nan 0.000 0.466 324 S N -0.114 115.575 115.700 -0.020 0.000 2.522 324 S HA 0.015 4.485 4.470 0.000 0.000 0.227 324 S C 1.106 175.698 174.600 -0.014 0.000 0.986 324 S CA 0.207 58.400 58.200 -0.012 0.000 0.929 324 S CB 0.214 63.411 63.200 -0.006 0.000 0.769 324 S HN -0.049 nan 8.310 nan 0.000 0.529 325 S N 0.922 116.609 115.700 -0.021 0.000 2.457 325 S HA 0.602 5.072 4.470 0.000 0.000 0.237 325 S C 0.998 175.583 174.600 -0.024 0.000 1.213 325 S CA -0.250 57.939 58.200 -0.019 0.000 1.218 325 S CB 0.240 63.429 63.200 -0.017 0.000 0.922 325 S HN 0.916 nan 8.310 nan 0.000 0.488 326 G N 1.210 109.996 108.800 -0.022 0.000 2.176 326 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 326 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 326 G C -0.109 174.778 174.900 -0.021 0.000 0.979 326 G CA -0.171 44.921 45.100 -0.015 0.000 0.641 326 G HN 0.503 nan 8.290 nan 0.000 0.530 327 L N 0.892 122.081 121.223 -0.057 0.000 2.330 327 L HA 0.725 5.065 4.340 0.000 0.000 0.271 327 L C 0.135 176.916 176.870 -0.149 0.000 1.013 327 L CA -0.949 53.829 54.840 -0.103 0.000 0.816 327 L CB 1.842 43.811 42.059 -0.150 0.000 1.287 327 L HN 0.455 nan 8.230 nan 0.000 0.435 328 N N 0.275 118.863 118.700 -0.188 0.000 2.934 328 N HA 0.380 5.121 4.740 0.000 0.000 0.253 328 N C -1.663 173.665 175.510 -0.303 0.000 1.466 328 N CA -0.637 52.276 53.050 -0.228 0.000 0.858 328 N CB 1.404 39.852 38.487 -0.064 0.000 1.459 328 N HN 0.162 nan 8.380 nan 0.000 0.532 329 F N 0.198 120.153 119.950 0.007 0.000 2.394 329 F HA 0.310 4.837 4.527 0.000 0.000 0.340 329 F C 0.700 176.500 175.800 -0.001 0.000 1.105 329 F CA -0.385 57.615 58.000 0.001 0.000 1.124 329 F CB 0.838 39.838 39.000 -0.000 0.000 1.145 329 F HN 0.344 nan 8.300 nan 0.000 0.505 330 D N 3.573 124.082 120.400 0.183 0.000 2.446 330 D HA 0.105 4.746 4.640 0.000 0.000 0.251 330 D C -0.292 176.057 176.300 0.082 0.000 1.137 330 D CA -0.220 53.838 54.000 0.096 0.000 0.890 330 D CB 0.162 40.986 40.800 0.039 0.000 1.071 330 D HN 0.622 nan 8.370 nan 0.000 0.528 331 N N 2.892 121.633 118.700 0.069 0.000 2.756 331 N HA -0.227 4.513 4.740 0.000 0.000 0.248 331 N C 0.280 175.804 175.510 0.024 0.000 1.062 331 N CA 1.422 54.491 53.050 0.031 0.000 0.696 331 N CB -1.574 36.924 38.487 0.018 0.000 0.946 331 N HN 0.605 nan 8.380 nan 0.000 0.548 332 T N -3.439 111.128 114.554 0.022 0.000 7.776 332 T HA -0.226 4.124 4.350 0.000 0.000 0.302 332 T C 0.111 174.859 174.700 0.080 0.000 2.093 332 T CA 2.007 64.075 62.100 -0.054 0.000 3.360 332 T CB -1.337 67.478 68.868 -0.089 0.000 1.793 332 T HN 1.148 nan 8.240 nan 0.000 1.076 333 A N 0.554 123.467 122.820 0.156 0.000 2.310 333 A HA 0.727 5.047 4.320 0.000 0.000 0.299 333 A C 0.203 177.936 177.584 0.247 0.000 1.147 333 A CA -0.523 51.616 52.037 0.170 0.000 0.818 333 A CB 0.409 19.449 19.000 0.068 0.000 1.096 333 A HN 0.573 nan 8.150 nan 0.000 0.495 334 I N 1.534 122.211 120.570 0.178 0.000 2.618 334 I HA 0.336 4.506 4.170 0.000 0.000 0.284 334 I C 0.752 176.849 176.117 -0.033 0.000 1.146 334 I CA 0.585 61.883 61.300 -0.004 0.000 1.425 334 I CB 0.720 38.696 38.000 -0.040 0.000 1.383 334 I HN 0.693 nan 8.210 nan 0.000 0.562 335 A N 7.128 129.904 122.820 -0.073 0.000 2.498 335 A HA 0.725 5.045 4.320 0.000 0.000 0.298 335 A C -0.574 176.991 177.584 -0.030 0.000 1.075 335 A CA -0.699 51.299 52.037 -0.064 0.000 0.714 335 A CB 1.058 20.023 19.000 -0.059 0.000 1.299 335 A HN 0.607 nan 8.150 nan 0.000 0.407 336 I N 1.845 122.434 120.570 0.031 0.000 2.556 336 I HA 0.039 4.209 4.170 0.000 0.000 0.284 336 I C 0.254 176.488 176.117 0.195 0.000 1.114 336 I CA -0.216 61.163 61.300 0.131 0.000 1.418 336 I CB 0.617 38.765 38.000 0.248 0.000 1.394 336 I HN 0.629 nan 8.210 nan 0.000 0.552 337 N N 6.277 125.038 118.700 0.103 0.000 2.482 337 N HA 0.294 5.034 4.740 0.000 0.000 0.242 337 N C -0.578 174.976 175.510 0.074 0.000 1.100 337 N CA -0.237 52.870 53.050 0.094 0.000 0.946 337 N CB 0.698 39.205 38.487 0.033 0.000 1.227 337 N HN 0.654 nan 8.380 nan 0.000 0.508 338 A N 2.087 124.954 122.820 0.079 0.000 2.328 338 A HA 0.679 4.999 4.320 0.000 0.000 0.284 338 A C 0.826 178.372 177.584 -0.063 0.000 1.160 338 A CA -0.200 51.795 52.037 -0.071 0.000 0.818 338 A CB 0.483 19.271 19.000 -0.353 0.000 1.087 338 A HN 0.646 nan 8.150 nan 0.000 0.504 339 G N 1.050 109.815 108.800 -0.058 0.000 3.039 339 G HA2 0.432 4.393 3.960 0.000 0.000 0.159 339 G HA3 0.432 4.393 3.960 0.000 0.000 0.159 339 G C -0.308 174.560 174.900 -0.053 0.000 1.284 339 G CA -0.817 44.258 45.100 -0.042 0.000 0.996 339 G HN 0.722 nan 8.290 nan 0.000 0.592 340 K N 0.193 120.572 120.400 -0.036 0.000 2.448 340 K HA 0.347 4.667 4.320 0.000 0.000 0.278 340 K C 1.033 177.609 176.600 -0.039 0.000 1.009 340 K CA 1.202 57.469 56.287 -0.034 0.000 0.995 340 K CB 0.646 33.132 32.500 -0.022 0.000 0.917 340 K HN 1.028 nan 8.250 nan 0.000 0.481 341 G N 2.088 110.864 108.800 -0.040 0.000 2.176 341 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 341 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 341 G C -0.102 174.771 174.900 -0.045 0.000 0.979 341 G CA -0.096 44.983 45.100 -0.035 0.000 0.641 341 G HN 0.455 nan 8.290 nan 0.000 0.530 342 L N -0.063 121.110 121.223 -0.082 0.000 2.371 342 L HA 0.855 5.196 4.340 0.000 0.000 0.262 342 L C 0.057 176.796 176.870 -0.218 0.000 1.006 342 L CA -0.957 53.801 54.840 -0.136 0.000 0.818 342 L CB 2.159 44.120 42.059 -0.163 0.000 1.354 342 L HN 0.516 nan 8.230 nan 0.000 0.415 343 E N 0.342 120.360 120.200 -0.304 0.000 2.447 343 E HA 0.495 4.846 4.350 0.000 0.000 0.279 343 E C -1.765 174.499 176.600 -0.560 0.000 1.053 343 E CA -0.889 55.267 56.400 -0.406 0.000 0.840 343 E CB 1.563 31.174 29.700 -0.148 0.000 1.409 343 E HN 0.156 nan 8.360 nan 0.000 0.461 344 F N 0.993 120.950 119.950 0.012 0.000 2.404 344 F HA 0.274 4.802 4.527 0.002 0.000 0.339 344 F C 0.357 176.162 175.800 0.008 0.000 1.105 344 F CA -0.796 57.208 58.000 0.007 0.000 1.087 344 F CB 1.034 40.036 39.000 0.004 0.000 1.143 344 F HN 0.378 nan 8.300 nan 0.000 0.491 345 D N 1.731 122.230 120.400 0.164 0.000 2.352 345 D HA 0.072 4.712 4.640 0.000 0.000 0.245 345 D C 0.897 177.248 176.300 0.086 0.000 1.224 345 D CA 0.011 54.064 54.000 0.088 0.000 0.879 345 D CB 0.829 41.654 40.800 0.043 0.000 1.057 345 D HN 0.651 nan 8.370 nan 0.000 0.491 346 T N 0.400 115.000 114.554 0.076 0.000 3.188 346 T HA 0.110 4.460 4.350 0.000 0.000 0.250 346 T C 0.574 175.296 174.700 0.037 0.000 1.077 346 T CA -0.338 61.797 62.100 0.058 0.000 0.967 346 T CB -0.046 68.858 68.868 0.059 0.000 1.006 346 T HN 0.121 nan 8.240 nan 0.000 0.552 347 N N 2.215 120.934 118.700 0.032 0.000 2.234 347 N HA 0.138 4.878 4.740 0.000 0.000 0.227 347 N C 0.495 176.013 175.510 0.013 0.000 1.151 347 N CA 0.013 53.076 53.050 0.022 0.000 0.865 347 N CB 0.953 39.454 38.487 0.023 0.000 1.066 347 N HN 0.712 nan 8.380 nan 0.000 0.515 348 T N -3.220 111.341 114.554 0.012 0.000 2.847 348 T HA 0.279 4.629 4.350 0.000 0.000 0.279 348 T C 1.572 176.275 174.700 0.004 0.000 0.984 348 T CA -0.377 61.726 62.100 0.005 0.000 0.988 348 T CB 1.320 70.190 68.868 0.003 0.000 1.040 348 T HN -0.093 nan 8.240 nan 0.000 0.528 349 S N 1.087 116.787 115.700 0.000 0.000 2.390 349 S HA -0.163 4.307 4.470 0.000 0.000 0.234 349 S C 1.705 176.305 174.600 0.000 0.000 1.063 349 S CA 1.873 60.073 58.200 -0.000 0.000 1.108 349 S CB -0.451 62.747 63.200 -0.002 0.000 0.975 349 S HN 0.877 nan 8.310 nan 0.000 0.442 350 E N 0.878 121.078 120.200 -0.000 0.000 2.465 350 E HA 0.222 4.573 4.350 0.000 0.000 0.191 350 E C 0.057 176.657 176.600 -0.001 0.000 1.053 350 E CA -0.050 56.349 56.400 -0.002 0.000 0.869 350 E CB 0.077 29.775 29.700 -0.004 0.000 0.977 350 E HN 0.228 nan 8.360 nan 0.000 0.483 351 S N 2.880 118.582 115.700 0.003 0.000 2.592 351 S HA 0.185 4.655 4.470 0.000 0.000 0.271 351 S C -1.659 172.944 174.600 0.004 0.000 1.326 351 S CA -0.892 57.312 58.200 0.006 0.000 1.024 351 S CB 0.891 64.101 63.200 0.016 0.000 0.921 351 S HN 0.094 nan 8.310 nan 0.000 0.527 352 P HA 0.240 nan 4.420 nan 0.000 0.261 352 P C -0.059 177.233 177.300 -0.014 0.000 1.352 352 P CA 0.059 63.159 63.100 0.000 0.000 0.891 352 P CB 0.200 31.902 31.700 0.004 0.000 1.383 353 D N 0.132 120.523 120.400 -0.015 0.000 2.194 353 D HA 0.050 4.690 4.640 0.000 0.000 0.204 353 D C 0.725 177.005 176.300 -0.033 0.000 0.964 353 D CA 0.984 54.970 54.000 -0.023 0.000 0.846 353 D CB 0.457 41.246 40.800 -0.017 0.000 0.962 353 D HN 0.279 nan 8.370 nan 0.000 0.490 354 I N 1.841 122.396 120.570 -0.025 0.000 2.448 354 I HA 0.179 4.349 4.170 0.000 0.000 0.281 354 I C -0.775 175.333 176.117 -0.014 0.000 1.027 354 I CA -0.609 60.675 61.300 -0.027 0.000 1.111 354 I CB 1.249 39.239 38.000 -0.017 0.000 1.236 354 I HN -0.310 nan 8.210 nan 0.000 0.452 355 N N 7.953 126.640 118.700 -0.023 0.000 2.407 355 N HA 0.446 5.186 4.740 0.000 0.000 0.277 355 N C -2.509 173.046 175.510 0.075 0.000 0.995 355 N CA -1.260 51.809 53.050 0.031 0.000 0.903 355 N CB 1.847 40.368 38.487 0.058 0.000 1.218 355 N HN 0.298 nan 8.380 nan 0.000 0.487 356 P HA 0.231 nan 4.420 nan 0.000 0.272 356 P C 0.019 177.444 177.300 0.209 0.000 1.230 356 P CA -0.440 62.723 63.100 0.105 0.000 0.788 356 P CB 1.423 33.151 31.700 0.045 0.000 0.949 357 I N 1.108 121.801 120.570 0.204 0.000 2.472 357 I HA 0.257 4.428 4.170 0.000 0.000 0.290 357 I C 0.393 176.522 176.117 0.021 0.000 1.016 357 I CA -0.433 60.953 61.300 0.144 0.000 1.348 357 I CB 0.496 38.577 38.000 0.134 0.000 1.417 357 I HN 0.462 nan 8.210 nan 0.000 0.521 358 K N 4.037 124.412 120.400 -0.040 0.000 2.466 358 K HA 0.549 4.870 4.320 0.000 0.000 0.260 358 K C -0.866 175.726 176.600 -0.014 0.000 1.011 358 K CA -0.813 55.458 56.287 -0.026 0.000 0.871 358 K CB 1.384 33.865 32.500 -0.032 0.000 1.404 358 K HN 0.572 nan 8.250 nan 0.000 0.450 359 T N -1.068 113.526 114.554 0.066 0.000 2.868 359 T HA 0.187 4.537 4.350 0.000 0.000 0.292 359 T C -0.236 174.522 174.700 0.096 0.000 1.028 359 T CA -0.693 61.455 62.100 0.080 0.000 1.059 359 T CB 0.795 69.741 68.868 0.131 0.000 0.991 359 T HN 0.584 nan 8.240 nan 0.000 0.531 360 K N 1.843 122.260 120.400 0.028 0.000 2.339 360 K HA 0.543 4.863 4.320 0.000 0.000 0.264 360 K C -0.682 175.911 176.600 -0.013 0.000 0.986 360 K CA -0.956 55.340 56.287 0.015 0.000 0.866 360 K CB 0.547 33.035 32.500 -0.022 0.000 1.103 360 K HN 0.797 nan 8.250 nan 0.000 0.441 361 I N 0.428 120.979 120.570 -0.032 0.000 2.689 361 I HA 0.768 4.939 4.170 0.000 0.000 0.299 361 I C -0.192 175.880 176.117 -0.075 0.000 1.059 361 I CA -0.706 60.537 61.300 -0.096 0.000 1.055 361 I CB 2.358 40.209 38.000 -0.248 0.000 1.243 361 I HN 0.633 nan 8.210 nan 0.000 0.425 362 G N 2.488 111.246 108.800 -0.070 0.000 3.214 362 G HA2 0.408 4.369 3.960 0.000 0.000 0.188 362 G HA3 0.408 4.369 3.960 0.000 0.000 0.188 362 G C -0.973 173.896 174.900 -0.052 0.000 1.126 362 G CA -0.745 44.326 45.100 -0.049 0.000 0.796 362 G HN 0.651 nan 8.290 nan 0.000 0.631 363 S N -0.080 115.599 115.700 -0.035 0.000 2.563 363 S HA 0.373 4.843 4.470 0.000 0.000 0.294 363 S C 1.355 175.934 174.600 -0.034 0.000 1.279 363 S CA 1.339 59.521 58.200 -0.030 0.000 1.069 363 S CB 0.570 63.757 63.200 -0.021 0.000 0.828 363 S HN 2.116 nan 8.310 nan 0.000 0.497 364 G N 2.142 110.922 108.800 -0.033 0.000 2.195 364 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 364 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 364 G C 0.001 174.882 174.900 -0.032 0.000 0.984 364 G CA -0.119 44.965 45.100 -0.027 0.000 0.633 364 G HN 0.574 nan 8.290 nan 0.000 0.525 365 I N 0.642 121.176 120.570 -0.060 0.000 2.569 365 I HA 0.689 4.859 4.170 0.000 0.000 0.296 365 I C -0.723 175.302 176.117 -0.154 0.000 1.028 365 I CA -0.746 60.496 61.300 -0.096 0.000 1.082 365 I CB 1.854 39.780 38.000 -0.122 0.000 1.264 365 I HN 0.048 nan 8.210 nan 0.000 0.429 366 D N 2.924 123.221 120.400 -0.172 0.000 2.579 366 D HA 0.462 5.102 4.640 0.000 0.000 0.257 366 D C -1.463 174.672 176.300 -0.275 0.000 1.176 366 D CA -0.233 53.649 54.000 -0.195 0.000 0.914 366 D CB 1.976 42.749 40.800 -0.045 0.000 1.431 366 D HN 0.150 nan 8.370 nan 0.000 0.454 367 Y N 0.955 121.265 120.300 0.018 0.000 2.361 367 Y HA 0.288 4.839 4.550 0.001 0.000 0.332 367 Y C 1.090 176.998 175.900 0.014 0.000 1.101 367 Y CA -0.865 57.242 58.100 0.011 0.000 1.137 367 Y CB 0.834 39.298 38.460 0.006 0.000 1.207 367 Y HN 0.275 nan 8.280 nan 0.000 0.463 368 N N 0.886 119.689 118.700 0.172 0.000 2.431 368 N HA 0.008 4.749 4.740 0.000 0.000 0.289 368 N C 0.818 176.380 175.510 0.086 0.000 1.277 368 N CA -0.363 52.747 53.050 0.100 0.000 0.972 368 N CB 0.207 38.726 38.487 0.054 0.000 1.143 368 N HN 0.678 nan 8.380 nan 0.000 0.578 369 E N -1.186 119.044 120.200 0.050 0.000 2.333 369 E HA -0.228 4.122 4.350 0.000 0.000 0.198 369 E C 0.086 176.695 176.600 0.015 0.000 1.007 369 E CA 1.081 57.500 56.400 0.031 0.000 0.845 369 E CB -0.488 29.225 29.700 0.022 0.000 0.766 369 E HN 0.654 nan 8.360 nan 0.000 0.507 370 N N 0.465 119.175 118.700 0.017 0.000 2.268 370 N HA 0.069 4.809 4.740 0.000 0.000 0.204 370 N C 0.787 176.293 175.510 -0.006 0.000 1.124 370 N CA 0.727 53.778 53.050 0.002 0.000 0.838 370 N CB 0.369 38.856 38.487 0.001 0.000 0.994 370 N HN 0.298 nan 8.380 nan 0.000 0.489 371 G N -0.650 108.148 108.800 -0.004 0.000 2.153 371 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 371 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 371 G C 0.170 175.101 174.900 0.052 0.000 0.994 371 G CA 0.431 45.498 45.100 -0.056 0.000 0.698 371 G HN 0.667 nan 8.290 nan 0.000 0.521 372 A N -0.179 122.704 122.820 0.105 0.000 2.304 372 A HA 0.832 5.152 4.320 0.000 0.000 0.301 372 A C 0.597 178.297 177.584 0.193 0.000 1.132 372 A CA -0.298 51.810 52.037 0.118 0.000 0.819 372 A CB 0.534 19.560 19.000 0.043 0.000 1.094 372 A HN 0.495 nan 8.150 nan 0.000 0.492 373 M N 2.136 121.828 119.600 0.154 0.000 2.217 373 M HA 0.393 4.873 4.480 0.000 0.000 0.354 373 M C -0.159 176.146 176.300 0.009 0.000 1.225 373 M CA 0.409 55.741 55.300 0.054 0.000 1.137 373 M CB 0.315 32.923 32.600 0.013 0.000 1.576 373 M HN 0.672 nan 8.290 nan 0.000 0.461 374 I N -1.617 118.947 120.570 -0.009 0.000 2.934 374 I HA 0.577 4.747 4.170 0.000 0.000 0.306 374 I C -0.558 175.595 176.117 0.061 0.000 1.110 374 I CA -0.881 60.435 61.300 0.026 0.000 1.019 374 I CB 2.291 40.319 38.000 0.047 0.000 1.227 374 I HN 0.358 nan 8.210 nan 0.000 0.434 375 T N 2.692 117.341 114.554 0.158 0.000 2.884 375 T HA 0.157 4.508 4.350 0.000 0.000 0.298 375 T C -0.102 174.690 174.700 0.155 0.000 0.998 375 T CA -0.255 61.930 62.100 0.141 0.000 1.124 375 T CB 0.547 69.510 68.868 0.158 0.000 0.931 375 T HN 0.522 nan 8.240 nan 0.000 0.531 376 K N 4.432 124.861 120.400 0.048 0.000 2.263 376 K HA 0.336 4.656 4.320 0.000 0.000 0.282 376 K C -0.725 175.855 176.600 -0.033 0.000 1.089 376 K CA -0.407 55.892 56.287 0.020 0.000 0.907 376 K CB 0.122 32.619 32.500 -0.005 0.000 1.148 376 K HN 0.533 nan 8.250 nan 0.000 0.470 377 L N 3.677 124.849 121.223 -0.085 0.000 2.307 377 L HA 0.438 4.778 4.340 0.000 0.000 0.282 377 L C 0.873 177.679 176.870 -0.106 0.000 1.051 377 L CA -0.648 54.097 54.840 -0.158 0.000 0.804 377 L CB 1.639 43.482 42.059 -0.360 0.000 1.197 377 L HN 0.813 nan 8.230 nan 0.000 0.431 378 G N 1.293 110.041 108.800 -0.086 0.000 3.099 378 G HA2 0.635 4.595 3.960 0.000 0.000 0.151 378 G HA3 0.635 4.595 3.960 0.000 0.000 0.151 378 G C -0.625 174.234 174.900 -0.069 0.000 1.265 378 G CA -0.319 44.744 45.100 -0.062 0.000 0.981 378 G HN 0.697 nan 8.290 nan 0.000 0.601 379 A N -1.501 121.290 122.820 -0.049 0.000 2.440 379 A HA 0.530 4.850 4.320 0.000 0.000 0.251 379 A C 1.344 178.891 177.584 -0.061 0.000 1.089 379 A CA 1.186 53.191 52.037 -0.053 0.000 0.779 379 A CB -0.242 18.735 19.000 -0.037 0.000 1.022 379 A HN 2.454 nan 8.150 nan 0.000 0.492 380 G N 0.740 109.491 108.800 -0.083 0.000 2.194 380 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 380 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 380 G C -0.046 174.793 174.900 -0.102 0.000 0.987 380 G CA 0.327 45.366 45.100 -0.101 0.000 0.635 380 G HN 0.845 nan 8.290 nan 0.000 0.520 381 L N 0.509 121.663 121.223 -0.115 0.000 2.354 381 L HA 0.843 5.183 4.340 0.000 0.000 0.269 381 L C 0.076 176.817 176.870 -0.214 0.000 1.005 381 L CA -0.601 54.149 54.840 -0.151 0.000 0.819 381 L CB 2.233 44.197 42.059 -0.160 0.000 1.311 381 L HN 0.241 nan 8.230 nan 0.000 0.423 382 S N 0.873 116.425 115.700 -0.247 0.000 2.607 382 S HA 0.694 5.164 4.470 0.000 0.000 0.273 382 S C -1.335 173.060 174.600 -0.342 0.000 1.148 382 S CA -0.516 57.515 58.200 -0.282 0.000 0.833 382 S CB 1.207 64.334 63.200 -0.121 0.000 1.130 382 S HN 0.244 nan 8.310 nan 0.000 0.470 383 F N 2.897 122.842 119.950 -0.008 0.000 2.396 383 F HA 0.346 4.873 4.527 -0.001 0.000 0.343 383 F C 1.006 176.802 175.800 -0.006 0.000 1.104 383 F CA -0.726 57.270 58.000 -0.006 0.000 1.161 383 F CB 0.729 39.726 39.000 -0.004 0.000 1.146 383 F HN 0.694 nan 8.300 nan 0.000 0.522 384 D N 0.808 121.331 120.400 0.205 0.000 2.440 384 D HA 0.005 4.645 4.640 0.000 0.000 0.269 384 D C 0.860 177.221 176.300 0.101 0.000 1.249 384 D CA -0.403 53.664 54.000 0.112 0.000 1.055 384 D CB 0.142 40.985 40.800 0.071 0.000 1.104 384 D HN 0.435 nan 8.370 nan 0.000 0.561 385 N N -1.142 117.592 118.700 0.057 0.000 2.521 385 N HA -0.094 4.646 4.740 0.000 0.000 0.188 385 N C 0.077 175.599 175.510 0.020 0.000 1.146 385 N CA 0.119 53.191 53.050 0.036 0.000 0.893 385 N CB -0.143 38.358 38.487 0.023 0.000 0.975 385 N HN 0.208 nan 8.380 nan 0.000 0.451 386 S N -0.879 114.837 115.700 0.027 0.000 2.575 386 S HA 0.391 4.861 4.470 0.000 0.000 0.237 386 S C 1.074 175.671 174.600 -0.006 0.000 0.975 386 S CA -0.074 58.131 58.200 0.008 0.000 0.960 386 S CB 0.187 63.395 63.200 0.013 0.000 0.822 386 S HN 0.638 nan 8.310 nan 0.000 0.472 387 G N 1.611 110.403 108.800 -0.013 0.000 2.155 387 G HA2 -0.239 3.722 3.960 0.000 0.000 0.257 387 G HA3 -0.239 3.722 3.960 0.000 0.000 0.257 387 G C 0.191 175.123 174.900 0.054 0.000 0.983 387 G CA 0.118 45.156 45.100 -0.104 0.000 0.676 387 G HN 0.869 nan 8.290 nan 0.000 0.528 388 A N -0.374 122.528 122.820 0.138 0.000 2.316 388 A HA 0.768 5.088 4.320 0.000 0.000 0.284 388 A C 0.532 178.270 177.584 0.257 0.000 1.115 388 A CA -0.495 51.641 52.037 0.165 0.000 0.812 388 A CB 0.543 19.596 19.000 0.088 0.000 1.064 388 A HN 0.725 nan 8.150 nan 0.000 0.489 389 I N 1.453 122.137 120.570 0.190 0.000 2.471 389 I HA 0.272 4.443 4.170 0.000 0.000 0.286 389 I C 0.764 176.892 176.117 0.018 0.000 1.079 389 I CA 0.460 61.800 61.300 0.066 0.000 1.398 389 I CB 1.089 39.100 38.000 0.017 0.000 1.403 389 I HN 0.630 nan 8.210 nan 0.000 0.530 390 T N 6.610 121.147 114.554 -0.028 0.000 2.906 390 T HA 0.517 4.867 4.350 0.000 0.000 0.295 390 T C -0.573 174.098 174.700 -0.048 0.000 1.075 390 T CA -0.612 61.476 62.100 -0.019 0.000 1.005 390 T CB 1.440 70.310 68.868 0.003 0.000 1.136 390 T HN 0.394 nan 8.240 nan 0.000 0.498 391 I N 2.840 123.391 120.570 -0.032 0.000 2.474 391 I HA 0.553 4.724 4.170 0.000 0.000 0.287 391 I C 1.113 177.194 176.117 -0.060 0.000 1.048 391 I CA 0.063 61.336 61.300 -0.046 0.000 1.383 391 I CB 0.606 38.594 38.000 -0.021 0.000 1.412 391 I HN 0.767 nan 8.210 nan 0.000 0.531 458 Y N 0.651 120.943 120.300 -0.013 0.000 2.340 458 Y HA 0.670 5.219 4.550 -0.001 0.000 0.327 458 Y C 1.266 177.166 175.900 -0.001 0.000 1.321 458 Y CA -1.830 56.267 58.100 -0.004 0.000 1.433 458 Y CB 0.779 39.242 38.460 0.006 0.000 1.373 458 Y HN 0.370 nan 8.280 nan 0.000 0.538 459 I N 1.297 121.991 120.570 0.207 0.000 2.404 459 I HA 0.523 4.693 4.170 0.000 0.000 0.293 459 I C -2.511 173.717 176.117 0.185 0.000 0.992 459 I CA -2.179 59.197 61.300 0.127 0.000 1.149 459 I CB 1.419 39.435 38.000 0.026 0.000 1.315 459 I HN 0.356 nan 8.210 nan 0.000 0.446 460 P HA 0.237 nan 4.420 nan 0.000 0.274 460 P C -0.426 177.051 177.300 0.296 0.000 1.231 460 P CA -0.198 63.011 63.100 0.183 0.000 0.790 460 P CB 0.914 32.694 31.700 0.134 0.000 0.951 461 E N 0.209 120.491 120.200 0.136 0.000 2.437 461 E HA 0.271 4.621 4.350 0.000 0.000 0.263 461 E C 0.201 176.682 176.600 -0.197 0.000 1.030 461 E CA -0.015 56.378 56.400 -0.012 0.000 0.934 461 E CB 0.289 29.941 29.700 -0.080 0.000 0.943 461 E HN 0.551 nan 8.360 nan 0.000 0.444 462 A N 4.847 127.193 122.820 -0.790 0.000 2.366 462 A HA 0.328 4.648 4.320 0.000 0.000 0.249 462 A C -2.183 175.019 177.584 -0.637 0.000 1.084 462 A CA -1.260 50.100 52.037 -1.128 0.000 0.794 462 A CB -0.123 17.868 19.000 -1.681 0.000 1.034 462 A HN 0.483 nan 8.150 nan 0.000 0.491 463 P HA 0.084 nan 4.420 nan 0.000 0.265 463 P C -0.347 176.841 177.300 -0.186 0.000 1.187 463 P CA 0.383 63.267 63.100 -0.360 0.000 0.766 463 P CB 0.291 31.799 31.700 -0.319 0.000 0.820 464 R N 1.924 122.373 120.500 -0.086 0.000 3.179 464 R HA 0.092 4.433 4.340 0.000 0.000 0.317 464 R C -0.166 176.143 176.300 0.014 0.000 1.331 464 R CA 0.014 56.092 56.100 -0.037 0.000 1.184 464 R CB -0.361 29.907 30.300 -0.052 0.000 1.408 464 R HN 0.497 nan 8.270 nan 0.000 0.598 465 D N -0.571 119.871 120.400 0.071 0.000 2.706 465 D HA 0.121 4.761 4.640 0.000 0.000 0.236 465 D C 1.180 177.514 176.300 0.056 0.000 1.231 465 D CA -0.179 53.862 54.000 0.068 0.000 0.828 465 D CB 0.447 41.303 40.800 0.094 0.000 1.015 465 D HN 0.257 nan 8.370 nan 0.000 0.484 466 G N -0.298 108.525 108.800 0.039 0.000 2.212 466 G HA2 -0.331 3.629 3.960 0.000 0.000 0.266 466 G HA3 -0.331 3.629 3.960 0.000 0.000 0.266 466 G C 0.231 175.133 174.900 0.003 0.000 0.978 466 G CA 0.394 45.503 45.100 0.015 0.000 0.632 466 G HN 0.510 nan 8.290 nan 0.000 0.537 467 Q N -0.345 119.462 119.800 0.011 0.000 2.252 467 Q HA 0.736 5.077 4.340 0.000 0.000 0.256 467 Q C 0.016 175.945 176.000 -0.118 0.000 1.020 467 Q CA -0.315 55.437 55.803 -0.085 0.000 0.913 467 Q CB 1.838 30.467 28.738 -0.181 0.000 1.286 467 Q HN 0.680 nan 8.270 nan 0.000 0.480 468 A N 1.044 123.737 122.820 -0.211 0.000 2.274 468 A HA 0.580 4.900 4.320 0.000 0.000 0.309 468 A C -1.537 175.872 177.584 -0.291 0.000 1.226 468 A CA -0.239 51.712 52.037 -0.143 0.000 0.853 468 A CB 0.175 19.138 19.000 -0.062 0.000 1.146 468 A HN 0.563 nan 8.150 nan 0.000 0.518 469 Y N 0.996 121.305 120.300 0.014 0.000 2.429 469 Y HA 0.517 5.067 4.550 0.000 0.000 0.342 469 Y C 0.582 176.657 175.900 0.292 0.000 1.004 469 Y CA -0.534 57.648 58.100 0.138 0.000 1.075 469 Y CB 2.186 40.672 38.460 0.043 0.000 1.214 469 Y HN 0.710 nan 8.280 nan 0.000 0.455 470 V N 0.092 120.323 119.914 0.529 0.000 3.166 470 V HA 0.758 4.878 4.120 0.000 0.000 0.317 470 V C -0.968 175.352 176.094 0.376 0.000 1.136 470 V CA -1.342 61.206 62.300 0.413 0.000 1.035 470 V CB 2.014 33.914 31.823 0.129 0.000 1.110 470 V HN 0.664 nan 8.190 nan 0.000 0.450 471 R N 1.435 121.970 120.500 0.058 0.000 2.295 471 R HA 0.665 5.005 4.340 0.000 0.000 0.324 471 R C -0.716 175.504 176.300 -0.133 0.000 0.968 471 R CA -0.270 55.697 56.100 -0.222 0.000 0.837 471 R CB 0.911 30.941 30.300 -0.450 0.000 1.133 471 R HN 0.961 nan 8.270 nan 0.000 0.450 472 K N 2.622 122.965 120.400 -0.095 0.000 2.513 472 K HA 0.206 4.526 4.320 0.000 0.000 0.251 472 K C -1.126 175.448 176.600 -0.044 0.000 0.939 472 K CA -0.584 55.679 56.287 -0.040 0.000 0.793 472 K CB 1.251 33.790 32.500 0.066 0.000 1.241 472 K HN 0.662 nan 8.250 nan 0.000 0.431 473 D N 2.974 123.348 120.400 -0.044 0.000 2.720 473 D HA -0.207 4.433 4.640 0.000 0.000 0.229 473 D C 0.636 176.904 176.300 -0.054 0.000 1.198 473 D CA 2.023 56.001 54.000 -0.036 0.000 0.639 473 D CB -0.863 39.935 40.800 -0.004 0.000 1.003 473 D HN 1.068 nan 8.370 nan 0.000 0.411 474 G N -0.473 108.268 108.800 -0.099 0.000 2.168 474 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 474 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 474 G C 0.071 174.886 174.900 -0.143 0.000 0.977 474 G CA 0.687 45.716 45.100 -0.119 0.000 0.659 474 G HN 0.467 nan 8.290 nan 0.000 0.533 475 E N -1.266 118.850 120.200 -0.140 0.000 2.312 475 E HA 0.474 4.824 4.350 0.000 0.000 0.267 475 E C -0.688 175.837 176.600 -0.125 0.000 0.894 475 E CA -1.049 55.296 56.400 -0.092 0.000 0.773 475 E CB 0.983 30.698 29.700 0.024 0.000 1.241 475 E HN 0.287 nan 8.360 nan 0.000 0.432 476 W N 1.217 122.536 121.300 0.033 0.000 2.345 476 W HA 0.351 5.010 4.660 -0.000 0.000 0.308 476 W C -0.051 176.602 176.519 0.224 0.000 1.273 476 W CA -0.293 57.096 57.345 0.074 0.000 1.243 476 W CB 0.828 30.215 29.460 -0.120 0.000 1.260 476 W HN 0.047 nan 8.180 nan 0.000 0.509 477 V N 4.863 125.152 119.914 0.625 0.000 2.914 477 V HA 0.332 4.452 4.120 0.000 0.000 0.314 477 V C 0.087 176.471 176.094 0.483 0.000 1.084 477 V CA -1.430 61.177 62.300 0.511 0.000 0.963 477 V CB 2.034 34.093 31.823 0.392 0.000 1.025 477 V HN 0.296 nan 8.190 nan 0.000 0.432 478 L N 3.051 124.408 121.223 0.223 0.000 2.513 478 L HA 0.021 4.361 4.340 0.000 0.000 0.272 478 L C 1.359 178.298 176.870 0.115 0.000 1.187 478 L CA 0.039 54.837 54.840 -0.071 0.000 0.895 478 L CB 0.631 42.615 42.059 -0.125 0.000 1.147 478 L HN 0.682 nan 8.230 nan 0.000 0.483 479 L N 3.560 124.817 121.223 0.057 0.000 2.017 479 L HA -0.206 4.134 4.340 0.000 0.000 0.208 479 L C 2.616 179.590 176.870 0.174 0.000 1.073 479 L CA 2.271 57.229 54.840 0.198 0.000 0.745 479 L CB -0.532 41.573 42.059 0.077 0.000 0.894 479 L HN 0.876 nan 8.230 nan 0.000 0.432 480 S N -2.107 113.600 115.700 0.012 0.000 2.392 480 S HA -0.295 4.175 4.470 0.000 0.000 0.232 480 S C 1.953 176.517 174.600 -0.059 0.000 1.041 480 S CA 1.871 60.057 58.200 -0.022 0.000 1.026 480 S CB -1.577 61.585 63.200 -0.064 0.000 0.845 480 S HN 0.583 nan 8.310 nan 0.000 0.465 481 T N 1.701 116.154 114.554 -0.169 0.000 2.680 481 T HA -0.145 4.206 4.350 0.000 0.000 0.268 481 T C 1.018 175.457 174.700 -0.436 0.000 1.033 481 T CA 2.081 63.939 62.100 -0.403 0.000 1.152 481 T CB -0.615 67.820 68.868 -0.722 0.000 0.859 481 T HN 0.633 nan 8.240 nan 0.000 0.452 482 F N 0.157 120.106 119.950 -0.002 0.000 2.765 482 F HA 0.391 4.919 4.527 0.001 0.000 0.302 482 F C 0.934 176.733 175.800 -0.000 0.000 1.111 482 F CA -0.257 57.745 58.000 0.003 0.000 1.359 482 F CB -0.218 38.788 39.000 0.010 0.000 1.097 482 F HN 0.063 nan 8.300 nan 0.000 0.577 483 L N 0.000 121.295 121.223 0.120 0.000 2.949 483 L HA 0.000 4.340 4.340 0.000 0.000 0.249 483 L CA 0.000 54.883 54.840 0.071 0.000 0.813 483 L CB 0.000 42.093 42.059 0.056 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502