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 3i1n_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.447 32.600 -0.256 0.000 1.302 2 F N 4.468 124.408 119.950 -0.016 0.000 2.502 2 F HA 0.457 4.984 4.527 -0.000 0.000 0.361 2 F C 0.900 176.684 175.800 -0.027 0.000 1.157 2 F CA 0.379 58.381 58.000 0.003 0.000 1.096 2 F CB 0.204 39.209 39.000 0.008 0.000 1.141 2 F HN 0.261 nan 8.300 nan 0.000 0.579 3 T N 4.557 119.216 114.554 0.175 0.000 2.772 3 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 3 T C -0.440 174.291 174.700 0.051 0.000 0.994 3 T CA -0.623 61.517 62.100 0.066 0.000 0.951 3 T CB 0.204 69.087 68.868 0.024 0.000 0.933 3 T HN 0.319 nan 8.240 nan 0.000 0.447 4 I N 5.872 126.440 120.570 -0.003 0.000 2.355 4 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 4 I C 0.470 176.552 176.117 -0.058 0.000 0.999 4 I CA -0.939 60.347 61.300 -0.023 0.000 1.163 4 I CB 1.216 39.187 38.000 -0.047 0.000 1.316 4 I HN 0.739 nan 8.210 nan 0.000 0.454 5 N N 6.248 124.921 118.700 -0.044 0.000 2.487 5 N HA 0.847 5.587 4.740 -0.000 0.000 0.292 5 N C -0.823 174.651 175.510 -0.059 0.000 1.108 5 N CA -0.719 52.301 53.050 -0.050 0.000 0.956 5 N CB 2.501 40.966 38.487 -0.036 0.000 1.176 5 N HN 0.571 nan 8.380 nan 0.000 0.484 6 A N 0.990 123.776 122.820 -0.057 0.000 2.610 6 A HA 0.460 4.780 4.320 -0.000 0.000 0.291 6 A C -1.352 176.208 177.584 -0.038 0.000 1.086 6 A CA -0.803 51.200 52.037 -0.057 0.000 0.677 6 A CB 1.564 20.527 19.000 -0.060 0.000 1.278 6 A HN 0.762 nan 8.150 nan 0.000 0.414 7 E N -0.434 119.748 120.200 -0.031 0.000 2.264 7 E HA 0.593 4.943 4.350 -0.000 0.000 0.260 7 E C -0.686 175.914 176.600 -0.001 0.000 0.961 7 E CA -1.011 55.380 56.400 -0.016 0.000 0.834 7 E CB 2.111 31.803 29.700 -0.014 0.000 1.230 7 E HN 0.641 nan 8.360 nan 0.000 0.412 8 V N 0.053 119.971 119.914 0.006 0.000 2.546 8 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 8 V C 0.165 176.273 176.094 0.025 0.000 1.050 8 V CA -0.774 61.538 62.300 0.020 0.000 0.981 8 V CB 0.702 32.536 31.823 0.018 0.000 0.990 8 V HN 0.550 nan 8.190 nan 0.000 0.474 9 R N 2.788 123.311 120.500 0.039 0.000 2.401 9 R HA 0.212 4.552 4.340 -0.000 0.000 0.299 9 R C 0.525 176.846 176.300 0.034 0.000 1.064 9 R CA -0.459 55.666 56.100 0.041 0.000 1.000 9 R CB 0.788 31.124 30.300 0.060 0.000 0.973 9 R HN 0.829 nan 8.270 nan 0.000 0.438 10 K N 1.098 121.514 120.400 0.027 0.000 2.284 10 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 10 K C 0.288 176.902 176.600 0.025 0.000 1.048 10 K CA 0.836 57.137 56.287 0.023 0.000 0.987 10 K CB 0.339 32.849 32.500 0.017 0.000 0.800 10 K HN 0.468 nan 8.250 nan 0.000 0.486 11 E N 0.244 120.461 120.200 0.028 0.000 2.281 11 E HA 0.346 4.696 4.350 -0.000 0.000 0.257 11 E C -0.946 175.676 176.600 0.037 0.000 0.971 11 E CA -0.970 55.447 56.400 0.029 0.000 0.839 11 E CB 1.453 31.168 29.700 0.026 0.000 1.238 11 E HN 0.107 nan 8.360 nan 0.000 0.412 12 Q N -0.296 119.525 119.800 0.034 0.000 2.386 12 Q HA 0.640 4.980 4.340 -0.000 0.000 0.274 12 Q C -0.779 175.238 176.000 0.029 0.000 1.011 12 Q CA -0.463 55.363 55.803 0.038 0.000 0.867 12 Q CB 1.910 30.672 28.738 0.040 0.000 1.409 12 Q HN 0.683 nan 8.270 nan 0.000 0.395 13 G N 1.660 110.477 108.800 0.029 0.000 2.334 13 G HA2 0.004 3.964 3.960 -0.000 0.000 0.566 13 G HA3 0.004 3.964 3.960 -0.000 0.000 0.566 13 G C -0.231 174.680 174.900 0.019 0.000 1.413 13 G CA -0.204 44.907 45.100 0.019 0.000 0.993 13 G HN 0.973 nan 8.290 nan 0.000 0.642 14 K N -0.584 119.823 120.400 0.011 0.000 2.211 14 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 14 K C 2.216 178.826 176.600 0.016 0.000 1.047 14 K CA 2.593 58.886 56.287 0.011 0.000 0.935 14 K CB -0.393 32.109 32.500 0.004 0.000 0.728 14 K HN 1.003 nan 8.250 nan 0.000 0.452 15 G N 0.942 109.751 108.800 0.016 0.000 2.484 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 15 G C 1.726 176.638 174.900 0.021 0.000 1.219 15 G CA 0.987 46.097 45.100 0.016 0.000 0.791 15 G HN 0.456 nan 8.290 nan 0.000 0.550 16 A N 0.680 123.514 122.820 0.025 0.000 1.877 16 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 16 A C 2.702 180.309 177.584 0.040 0.000 1.186 16 A CA 2.391 54.446 52.037 0.030 0.000 0.620 16 A CB -0.862 18.157 19.000 0.033 0.000 0.822 16 A HN 0.338 nan 8.150 nan 0.000 0.443 17 S N -0.152 115.575 115.700 0.046 0.000 2.378 17 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 17 S C 2.080 176.714 174.600 0.057 0.000 1.052 17 S CA 1.833 60.071 58.200 0.063 0.000 1.084 17 S CB -0.434 62.799 63.200 0.055 0.000 0.950 17 S HN 0.626 nan 8.310 nan 0.000 0.440 18 R N 0.770 121.294 120.500 0.039 0.000 2.070 18 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 18 R C 2.645 178.961 176.300 0.027 0.000 1.138 18 R CA 1.267 57.385 56.100 0.031 0.000 0.936 18 R CB -0.375 29.938 30.300 0.022 0.000 0.839 18 R HN 0.350 nan 8.270 nan 0.000 0.429 19 R N 0.743 121.257 120.500 0.024 0.000 2.153 19 R HA -0.209 4.131 4.340 -0.000 0.000 0.252 19 R C 2.397 178.710 176.300 0.022 0.000 1.158 19 R CA 1.475 57.587 56.100 0.019 0.000 0.975 19 R CB -0.654 29.657 30.300 0.018 0.000 0.871 19 R HN 0.233 nan 8.270 nan 0.000 0.450 20 L N 0.466 121.710 121.223 0.035 0.000 1.955 20 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 20 L C 2.681 179.574 176.870 0.037 0.000 1.072 20 L CA 1.733 56.598 54.840 0.042 0.000 0.755 20 L CB -0.277 41.825 42.059 0.072 0.000 0.888 20 L HN 0.185 nan 8.230 nan 0.000 0.432 21 R N -0.481 120.046 120.500 0.045 0.000 2.115 21 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 21 R C 2.270 178.557 176.300 -0.022 0.000 1.111 21 R CA 1.073 57.184 56.100 0.018 0.000 0.976 21 R CB -0.677 29.630 30.300 0.011 0.000 0.870 21 R HN 0.393 nan 8.270 nan 0.000 0.445 22 A N 1.804 124.618 122.820 -0.010 0.000 1.997 22 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 22 A C 2.040 179.615 177.584 -0.014 0.000 1.172 22 A CA 1.899 53.927 52.037 -0.015 0.000 0.645 22 A CB -0.396 18.602 19.000 -0.003 0.000 0.813 22 A HN 0.404 nan 8.150 nan 0.000 0.454 23 A N -1.501 121.316 122.820 -0.006 0.000 2.577 23 A HA 0.426 4.746 4.320 -0.000 0.000 0.280 23 A C 0.755 178.337 177.584 -0.003 0.000 1.331 23 A CA 0.491 52.526 52.037 -0.004 0.000 0.935 23 A CB -0.741 18.260 19.000 0.001 0.000 1.082 23 A HN 0.673 nan 8.150 nan 0.000 0.525 24 N N -0.649 118.044 118.700 -0.012 0.000 2.713 24 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 24 N C -0.375 175.158 175.510 0.038 0.000 1.117 24 N CA 1.476 54.526 53.050 0.001 0.000 0.770 24 N CB -0.832 37.666 38.487 0.019 0.000 1.137 24 N HN 0.520 nan 8.380 nan 0.000 0.566 25 K N 0.015 120.426 120.400 0.019 0.000 2.221 25 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 25 K C -0.068 176.574 176.600 0.069 0.000 0.968 25 K CA -0.535 55.743 56.287 -0.016 0.000 0.846 25 K CB 1.095 33.572 32.500 -0.039 0.000 1.141 25 K HN 0.160 nan 8.250 nan 0.000 0.434 26 F N -0.112 119.887 119.950 0.082 0.000 2.603 26 F HA 0.655 5.182 4.527 -0.000 0.000 0.317 26 F C -2.880 172.974 175.800 0.091 0.000 1.066 26 F CA -3.072 54.977 58.000 0.082 0.000 0.941 26 F CB 1.300 40.366 39.000 0.110 0.000 1.291 26 F HN 0.234 nan 8.300 nan 0.000 0.472 27 P HA 0.611 nan 4.420 nan 0.000 0.284 27 P C -1.424 176.134 177.300 0.430 0.000 1.258 27 P CA -0.122 63.185 63.100 0.345 0.000 0.824 27 P CB 2.083 33.967 31.700 0.307 0.000 1.038 28 A N 2.316 125.284 122.820 0.247 0.000 2.533 28 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 28 A C -1.451 176.203 177.584 0.116 0.000 1.228 28 A CA -0.729 51.311 52.037 0.005 0.000 0.689 28 A CB 1.388 20.510 19.000 0.203 0.000 1.303 28 A HN 0.559 nan 8.150 nan 0.000 0.444 29 I N 0.050 120.670 120.570 0.082 0.000 2.827 29 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 29 I C -1.827 174.387 176.117 0.161 0.000 1.235 29 I CA -0.790 60.631 61.300 0.201 0.000 1.021 29 I CB 1.924 40.122 38.000 0.329 0.000 1.259 29 I HN 0.624 nan 8.210 nan 0.000 0.427 30 I N 7.179 127.833 120.570 0.140 0.000 2.433 30 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 30 I C -1.102 175.062 176.117 0.078 0.000 1.001 30 I CA -0.533 60.790 61.300 0.038 0.000 1.119 30 I CB 1.609 39.632 38.000 0.039 0.000 1.289 30 I HN 0.456 nan 8.210 nan 0.000 0.438 31 Y N 3.413 123.775 120.300 0.103 0.000 2.744 31 Y HA 0.916 5.466 4.550 -0.000 0.000 0.330 31 Y C -0.113 175.824 175.900 0.062 0.000 1.263 31 Y CA -1.523 56.620 58.100 0.072 0.000 1.065 31 Y CB 0.663 39.164 38.460 0.069 0.000 1.306 31 Y HN 0.878 nan 8.280 nan 0.000 0.459 32 G N -0.573 108.469 108.800 0.404 0.000 2.690 32 G HA2 0.518 4.478 3.960 -0.000 0.000 0.686 32 G HA3 0.518 4.478 3.960 -0.000 0.000 0.686 32 G C -0.076 174.901 174.900 0.129 0.000 1.277 32 G CA 0.165 45.411 45.100 0.245 0.000 0.799 32 G HN 2.905 nan 8.290 nan 0.000 0.613 33 G N -0.056 108.799 108.800 0.091 0.000 2.757 33 G HA2 0.276 4.236 3.960 -0.000 0.000 0.638 33 G HA3 0.276 4.236 3.960 -0.000 0.000 0.638 33 G C 0.798 175.732 174.900 0.056 0.000 1.344 33 G CA 0.710 45.846 45.100 0.060 0.000 0.855 33 G HN 2.270 nan 8.290 nan 0.000 0.537 34 K N -0.106 120.318 120.400 0.040 0.000 2.361 34 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 34 K C 1.070 177.691 176.600 0.035 0.000 1.039 34 K CA 1.290 57.597 56.287 0.034 0.000 1.001 34 K CB 0.047 32.562 32.500 0.025 0.000 0.795 34 K HN 0.778 nan 8.250 nan 0.000 0.495 35 E N 1.332 121.555 120.200 0.038 0.000 2.585 35 E HA 0.203 4.553 4.350 -0.000 0.000 0.256 35 E C -0.146 176.483 176.600 0.049 0.000 1.383 35 E CA -0.377 56.046 56.400 0.037 0.000 1.029 35 E CB 0.226 29.946 29.700 0.034 0.000 1.044 35 E HN 0.253 nan 8.360 nan 0.000 0.595 36 A N 0.772 123.621 122.820 0.048 0.000 2.287 36 A HA 0.401 4.721 4.320 -0.000 0.000 0.273 36 A C -2.169 175.465 177.584 0.083 0.000 1.091 36 A CA -1.224 50.847 52.037 0.057 0.000 0.817 36 A CB -0.294 18.734 19.000 0.047 0.000 1.069 36 A HN 0.339 nan 8.150 nan 0.000 0.492 37 P HA 0.468 nan 4.420 nan 0.000 0.279 37 P C -1.194 176.178 177.300 0.120 0.000 1.239 37 P CA -0.287 62.905 63.100 0.153 0.000 0.789 37 P CB 0.733 32.533 31.700 0.166 0.000 0.933 38 L N 2.414 123.712 121.223 0.126 0.000 2.349 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 38 L C -0.494 176.444 176.870 0.113 0.000 0.996 38 L CA -0.848 54.049 54.840 0.095 0.000 0.825 38 L CB 1.087 43.185 42.059 0.065 0.000 1.243 38 L HN 0.424 nan 8.230 nan 0.000 0.412 39 A N 6.297 129.179 122.820 0.103 0.000 2.347 39 A HA 0.609 4.929 4.320 -0.000 0.000 0.287 39 A C -0.290 177.352 177.584 0.097 0.000 1.199 39 A CA -0.244 51.863 52.037 0.117 0.000 0.851 39 A CB -0.442 18.620 19.000 0.103 0.000 1.118 39 A HN 0.554 nan 8.150 nan 0.000 0.525 40 I N 1.390 122.029 120.570 0.115 0.000 2.982 40 I HA 0.627 4.797 4.170 -0.000 0.000 0.312 40 I C 0.025 176.191 176.117 0.081 0.000 1.041 40 I CA -0.983 60.368 61.300 0.084 0.000 1.053 40 I CB 1.827 39.882 38.000 0.093 0.000 1.248 40 I HN 0.874 nan 8.210 nan 0.000 0.471 41 E N 2.601 122.816 120.200 0.026 0.000 2.321 41 E HA 0.695 5.045 4.350 -0.000 0.000 0.281 41 E C -1.808 174.711 176.600 -0.134 0.000 0.910 41 E CA -0.735 55.650 56.400 -0.024 0.000 0.770 41 E CB 1.518 31.218 29.700 -0.001 0.000 1.225 41 E HN 0.406 nan 8.360 nan 0.000 0.417 42 L N 0.681 121.696 121.223 -0.346 0.000 2.323 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.265 42 L C -0.200 176.381 176.870 -0.481 0.000 1.012 42 L CA -1.540 53.048 54.840 -0.419 0.000 0.820 42 L CB 1.381 43.158 42.059 -0.469 0.000 1.334 42 L HN 0.630 nan 8.230 nan 0.000 0.427 43 D N -0.035 120.200 120.400 -0.276 0.000 2.390 43 D HA -0.033 4.607 4.640 -0.000 0.000 0.249 43 D C 0.680 176.882 176.300 -0.162 0.000 1.144 43 D CA 0.354 54.256 54.000 -0.165 0.000 0.880 43 D CB 1.028 41.776 40.800 -0.086 0.000 1.182 43 D HN 0.632 nan 8.370 nan 0.000 0.451 44 H N 4.003 122.994 119.070 -0.131 0.000 2.325 44 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 44 H C 0.897 176.259 175.328 0.056 0.000 1.053 44 H CA 2.399 58.481 56.048 0.056 0.000 1.204 44 H CB 0.026 29.868 29.762 0.133 0.000 1.383 44 H HN 0.473 nan 8.280 nan 0.000 0.532 45 D N 0.322 120.727 120.400 0.008 0.000 2.204 45 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 45 D C 2.162 178.394 176.300 -0.112 0.000 1.006 45 D CA 1.603 55.557 54.000 -0.076 0.000 0.855 45 D CB -0.373 40.430 40.800 0.004 0.000 0.946 45 D HN 0.180 nan 8.370 nan 0.000 0.448 46 K N 0.277 120.634 120.400 -0.072 0.000 2.030 46 K HA -0.153 4.167 4.320 -0.000 0.000 0.222 46 K C 2.217 178.759 176.600 -0.096 0.000 1.056 46 K CA 0.855 57.102 56.287 -0.067 0.000 0.957 46 K CB -1.002 31.465 32.500 -0.054 0.000 0.727 46 K HN 0.087 nan 8.250 nan 0.000 0.452 47 V N 0.361 120.216 119.914 -0.100 0.000 2.307 47 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 47 V C 2.248 178.200 176.094 -0.237 0.000 1.045 47 V CA 1.830 64.067 62.300 -0.106 0.000 1.024 47 V CB -0.439 31.437 31.823 0.088 0.000 0.651 47 V HN 0.334 nan 8.190 nan 0.000 0.449 48 M N 0.975 120.424 119.600 -0.251 0.000 2.143 48 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 48 M C 1.783 177.924 176.300 -0.266 0.000 1.071 48 M CA 1.796 56.896 55.300 -0.335 0.000 1.088 48 M CB -0.954 31.317 32.600 -0.547 0.000 1.360 48 M HN 0.342 nan 8.290 nan 0.000 0.404 49 N N -0.296 118.275 118.700 -0.216 0.000 2.080 49 N HA -0.083 4.657 4.740 -0.000 0.000 0.189 49 N C 1.665 177.044 175.510 -0.218 0.000 1.036 49 N CA 2.057 55.009 53.050 -0.164 0.000 0.846 49 N CB -0.436 37.994 38.487 -0.094 0.000 1.015 49 N HN 0.512 nan 8.380 nan 0.000 0.423 50 M N 0.832 120.254 119.600 -0.297 0.000 2.065 50 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 50 M C 1.915 177.750 176.300 -0.775 0.000 1.069 50 M CA 1.620 56.674 55.300 -0.410 0.000 1.110 50 M CB -0.819 31.493 32.600 -0.481 0.000 1.328 50 M HN 0.076 nan 8.290 nan 0.000 0.405 51 Q N 1.269 120.329 119.800 -1.232 0.000 2.561 51 Q HA 0.044 4.384 4.340 -0.000 0.000 0.217 51 Q C 1.602 177.285 176.000 -0.529 0.000 0.980 51 Q CA 1.477 56.428 55.803 -1.419 0.000 0.927 51 Q CB -0.862 27.172 28.738 -1.173 0.000 0.980 51 Q HN 0.501 nan 8.270 nan 0.000 0.525 52 A N 0.694 123.316 122.820 -0.330 0.000 2.067 52 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 52 A C 0.605 178.161 177.584 -0.047 0.000 1.156 52 A CA 0.356 52.319 52.037 -0.124 0.000 0.683 52 A CB -0.021 18.924 19.000 -0.092 0.000 0.808 52 A HN 0.270 nan 8.150 nan 0.000 0.455 53 K N 0.118 120.489 120.400 -0.048 0.000 2.258 53 K HA 0.467 4.787 4.320 -0.000 0.000 0.284 53 K C 0.546 177.208 176.600 0.103 0.000 1.051 53 K CA 0.201 56.539 56.287 0.084 0.000 0.923 53 K CB 1.296 33.936 32.500 0.233 0.000 1.046 53 K HN 0.158 nan 8.250 nan 0.000 0.474 54 A N 3.543 126.444 122.820 0.135 0.000 2.252 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.207 54 A C 1.092 178.793 177.584 0.195 0.000 1.194 54 A CA 0.571 52.714 52.037 0.176 0.000 0.809 54 A CB -0.377 18.718 19.000 0.158 0.000 0.814 54 A HN 0.849 nan 8.150 nan 0.000 0.482 55 E N -1.464 118.878 120.200 0.236 0.000 2.442 55 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 55 E C 1.312 178.149 176.600 0.394 0.000 1.030 55 E CA 0.146 56.711 56.400 0.275 0.000 0.869 55 E CB -0.230 29.618 29.700 0.247 0.000 0.857 55 E HN 0.624 nan 8.360 nan 0.000 0.505 56 F N 0.976 120.965 119.950 0.064 0.000 2.084 56 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 56 F C 1.580 177.223 175.800 -0.261 0.000 1.111 56 F CA 1.505 59.280 58.000 -0.376 0.000 1.224 56 F CB -0.141 38.315 39.000 -0.907 0.000 0.991 56 F HN -0.063 nan 8.300 nan 0.000 0.471 57 Y N -0.692 119.712 120.300 0.173 0.000 2.516 57 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 57 Y C 2.622 178.538 175.900 0.027 0.000 1.131 57 Y CA 0.601 58.744 58.100 0.072 0.000 1.281 57 Y CB -0.294 38.235 38.460 0.115 0.000 1.013 57 Y HN 0.184 nan 8.280 nan 0.000 0.554 58 S N -1.097 114.698 115.700 0.158 0.000 2.468 58 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 58 S C 0.534 175.173 174.600 0.065 0.000 1.051 58 S CA -0.277 57.988 58.200 0.109 0.000 0.943 58 S CB -0.064 63.201 63.200 0.108 0.000 0.810 58 S HN 0.264 nan 8.310 nan 0.000 0.509 59 E N 0.950 121.190 120.200 0.066 0.000 2.342 59 E HA 0.435 4.785 4.350 -0.000 0.000 0.257 59 E C -0.906 175.699 176.600 0.008 0.000 1.150 59 E CA -0.603 55.829 56.400 0.052 0.000 0.926 59 E CB 1.170 30.934 29.700 0.106 0.000 1.074 59 E HN 0.070 nan 8.360 nan 0.000 0.449 60 V N 2.318 122.235 119.914 0.004 0.000 2.649 60 V HA 0.186 4.306 4.120 -0.000 0.000 0.292 60 V C 0.083 176.168 176.094 -0.016 0.000 1.055 60 V CA -0.015 62.272 62.300 -0.022 0.000 1.023 60 V CB 0.360 32.171 31.823 -0.020 0.000 0.992 60 V HN 0.373 nan 8.190 nan 0.000 0.480 61 L N 2.931 124.111 121.223 -0.071 0.000 2.279 61 L HA 0.891 5.231 4.340 -0.000 0.000 0.262 61 L C -0.048 176.761 176.870 -0.100 0.000 1.019 61 L CA -0.736 54.068 54.840 -0.061 0.000 0.823 61 L CB 2.059 44.009 42.059 -0.181 0.000 1.358 61 L HN 0.630 nan 8.230 nan 0.000 0.432 62 T N -1.466 113.043 114.554 -0.075 0.000 2.792 62 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 62 T C -0.595 174.026 174.700 -0.131 0.000 0.990 62 T CA -0.367 61.676 62.100 -0.096 0.000 0.960 62 T CB 1.100 69.936 68.868 -0.053 0.000 0.939 62 T HN 0.473 nan 8.240 nan 0.000 0.439 63 I N 3.690 124.156 120.570 -0.173 0.000 2.354 63 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 63 I C -0.453 175.592 176.117 -0.119 0.000 1.007 63 I CA -1.208 59.976 61.300 -0.193 0.000 1.167 63 I CB 1.884 39.694 38.000 -0.318 0.000 1.320 63 I HN 0.503 nan 8.210 nan 0.000 0.458 64 V N 7.429 127.291 119.914 -0.086 0.000 2.339 64 V HA 0.141 4.261 4.120 -0.000 0.000 0.261 64 V C 0.245 176.309 176.094 -0.051 0.000 1.058 64 V CA -0.668 61.597 62.300 -0.058 0.000 0.897 64 V CB 0.942 32.739 31.823 -0.043 0.000 1.052 64 V HN 0.525 nan 8.190 nan 0.000 0.480 65 V N 3.781 123.667 119.914 -0.045 0.000 2.318 65 V HA 0.463 4.583 4.120 -0.000 0.000 0.271 65 V C 0.866 176.946 176.094 -0.023 0.000 1.030 65 V CA 0.008 62.288 62.300 -0.033 0.000 0.844 65 V CB 0.773 32.580 31.823 -0.028 0.000 1.015 65 V HN 1.059 nan 8.190 nan 0.000 0.460 66 D N 4.002 124.390 120.400 -0.020 0.000 3.039 66 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 66 D C 0.768 177.058 176.300 -0.016 0.000 1.179 66 D CA 1.754 55.744 54.000 -0.015 0.000 0.880 66 D CB -1.417 39.377 40.800 -0.010 0.000 1.115 66 D HN 2.529 nan 8.370 nan 0.000 0.416 67 G N 0.174 108.961 108.800 -0.020 0.000 2.638 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.269 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.269 67 G C 0.290 175.179 174.900 -0.019 0.000 1.141 67 G CA 0.386 45.474 45.100 -0.020 0.000 1.081 67 G HN 0.600 nan 8.290 nan 0.000 0.527 68 K N -0.262 120.124 120.400 -0.024 0.000 2.582 68 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 68 K C 0.459 177.041 176.600 -0.030 0.000 1.221 68 K CA -0.309 55.964 56.287 -0.023 0.000 1.048 68 K CB 0.643 33.132 32.500 -0.019 0.000 1.011 68 K HN 0.556 nan 8.250 nan 0.000 0.597 69 E N 1.585 121.762 120.200 -0.037 0.000 2.280 69 E HA -0.233 4.117 4.350 -0.000 0.000 0.315 69 E C 0.433 177.003 176.600 -0.050 0.000 1.847 69 E CA 0.323 56.696 56.400 -0.045 0.000 1.170 69 E CB -0.143 29.535 29.700 -0.036 0.000 0.678 69 E HN 0.193 nan 8.360 nan 0.000 0.344 70 I N 1.676 122.204 120.570 -0.071 0.000 2.499 70 I HA 0.015 4.185 4.170 -0.000 0.000 0.243 70 I C 0.854 176.926 176.117 -0.076 0.000 1.085 70 I CA 0.856 62.113 61.300 -0.072 0.000 1.422 70 I CB -0.431 37.515 38.000 -0.089 0.000 1.165 70 I HN 0.625 nan 8.210 nan 0.000 0.440 71 K N 0.870 121.206 120.400 -0.106 0.000 5.381 71 K HA -0.050 4.270 4.320 -0.000 0.000 0.853 71 K C -0.792 175.754 176.600 -0.091 0.000 1.661 71 K CA 0.260 56.491 56.287 -0.093 0.000 1.556 71 K CB -0.628 31.838 32.500 -0.057 0.000 2.466 71 K HN 0.209 nan 8.250 nan 0.000 0.269 72 V N -0.827 119.015 119.914 -0.121 0.000 3.076 72 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 72 V C -0.756 175.307 176.094 -0.053 0.000 1.346 72 V CA -0.951 61.301 62.300 -0.081 0.000 1.056 72 V CB 2.187 33.954 31.823 -0.095 0.000 1.093 72 V HN 0.458 nan 8.190 nan 0.000 0.468 73 K N 0.415 120.822 120.400 0.013 0.000 2.422 73 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 73 K C -0.539 176.133 176.600 0.120 0.000 0.933 73 K CA -0.327 55.976 56.287 0.027 0.000 0.798 73 K CB 2.144 34.651 32.500 0.011 0.000 1.238 73 K HN 1.195 nan 8.250 nan 0.000 0.428 74 A N 2.389 125.263 122.820 0.090 0.000 2.513 74 A HA -0.055 4.265 4.320 -0.000 0.000 0.274 74 A C 0.938 178.535 177.584 0.021 0.000 1.115 74 A CA 0.292 52.374 52.037 0.074 0.000 0.792 74 A CB 0.192 19.278 19.000 0.144 0.000 1.053 74 A HN 0.765 nan 8.150 nan 0.000 0.515 75 Q N 1.624 121.382 119.800 -0.071 0.000 2.089 75 Q HA 0.057 4.397 4.340 -0.000 0.000 0.195 75 Q C 0.065 176.044 176.000 -0.034 0.000 0.963 75 Q CA 1.989 57.769 55.803 -0.039 0.000 0.834 75 Q CB 0.331 29.031 28.738 -0.063 0.000 0.906 75 Q HN 0.805 nan 8.270 nan 0.000 0.452 76 D N -1.871 118.478 120.400 -0.085 0.000 2.648 76 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 76 D C -2.028 174.210 176.300 -0.105 0.000 1.244 76 D CA -0.385 53.574 54.000 -0.067 0.000 0.772 76 D CB 1.716 42.516 40.800 0.001 0.000 1.379 76 D HN -0.033 nan 8.370 nan 0.000 0.428 77 V N 1.571 121.430 119.914 -0.092 0.000 2.841 77 V HA 0.533 4.653 4.120 -0.000 0.000 0.310 77 V C -1.519 174.536 176.094 -0.064 0.000 1.090 77 V CA -0.384 61.857 62.300 -0.098 0.000 0.930 77 V CB 1.986 33.749 31.823 -0.099 0.000 1.014 77 V HN 0.535 nan 8.190 nan 0.000 0.425 78 Q N 5.600 125.371 119.800 -0.050 0.000 2.372 78 Q HA 0.526 4.866 4.340 -0.000 0.000 0.259 78 Q C -0.692 175.268 176.000 -0.067 0.000 0.993 78 Q CA -0.503 55.280 55.803 -0.034 0.000 0.854 78 Q CB 1.794 30.542 28.738 0.016 0.000 1.231 78 Q HN 0.640 nan 8.270 nan 0.000 0.462 79 R N 0.978 121.444 120.500 -0.056 0.000 2.500 79 R HA 0.244 4.584 4.340 -0.000 0.000 0.277 79 R C -0.173 176.117 176.300 -0.017 0.000 1.026 79 R CA -0.864 55.214 56.100 -0.036 0.000 1.058 79 R CB 0.828 31.111 30.300 -0.027 0.000 1.078 79 R HN 0.555 nan 8.270 nan 0.000 0.509 80 H N 2.486 121.498 119.070 -0.096 0.000 2.948 80 H HA 0.011 4.567 4.556 -0.000 0.000 0.351 80 H C -1.492 173.773 175.328 -0.106 0.000 1.079 80 H CA -0.717 55.252 56.048 -0.131 0.000 1.407 80 H CB 0.875 30.521 29.762 -0.194 0.000 1.373 80 H HN 0.325 nan 8.280 nan 0.000 0.605 81 P HA -0.120 nan 4.420 nan 0.000 0.219 81 P C -0.527 176.770 177.300 -0.005 0.000 1.146 81 P CA 1.828 64.751 63.100 -0.295 0.000 0.808 81 P CB 0.070 31.630 31.700 -0.233 0.000 0.779 82 Y N -5.168 115.115 120.300 -0.028 0.000 2.991 82 Y HA 0.437 4.987 4.550 -0.000 0.000 0.289 82 Y C -0.228 175.826 175.900 0.255 0.000 1.008 82 Y CA -0.917 57.265 58.100 0.136 0.000 1.266 82 Y CB -0.157 38.345 38.460 0.070 0.000 1.401 82 Y HN -0.316 nan 8.280 nan 0.000 0.587 83 K N 3.011 123.559 120.400 0.246 0.000 2.259 83 K HA 0.428 4.747 4.320 -0.000 0.000 0.249 83 K C -2.783 173.820 176.600 0.004 0.000 0.942 83 K CA -2.197 54.074 56.287 -0.027 0.000 0.816 83 K CB 1.723 33.959 32.500 -0.440 0.000 1.155 83 K HN -0.208 nan 8.250 nan 0.000 0.428 84 P HA -0.043 nan 4.420 nan 0.000 0.238 84 P C -1.425 175.907 177.300 0.054 0.000 1.729 84 P CA 0.300 63.417 63.100 0.028 0.000 1.055 84 P CB -0.484 31.232 31.700 0.025 0.000 1.980 85 K N 0.828 121.263 120.400 0.059 0.000 2.556 85 K HA 0.542 4.862 4.320 -0.000 0.000 0.274 85 K C -1.111 175.566 176.600 0.128 0.000 0.966 85 K CA -1.160 55.235 56.287 0.179 0.000 0.865 85 K CB 1.355 33.882 32.500 0.046 0.000 1.444 85 K HN -0.054 nan 8.250 nan 0.000 0.433 86 L N 2.092 123.459 121.223 0.241 0.000 2.334 86 L HA 0.243 4.582 4.340 -0.000 0.000 0.277 86 L C 0.843 177.563 176.870 -0.250 0.000 1.075 86 L CA -0.703 54.056 54.840 -0.135 0.000 0.804 86 L CB 1.517 43.292 42.059 -0.472 0.000 1.174 86 L HN 0.713 nan 8.230 nan 0.000 0.438 87 Q N 1.029 120.692 119.800 -0.227 0.000 2.394 87 Q HA 0.137 4.477 4.340 -0.000 0.000 0.218 87 Q C -0.123 175.832 176.000 -0.074 0.000 0.907 87 Q CA 0.542 56.280 55.803 -0.109 0.000 0.919 87 Q CB 0.890 29.616 28.738 -0.020 0.000 1.051 87 Q HN 0.704 nan 8.270 nan 0.000 0.538 88 H N -1.796 117.079 119.070 -0.325 0.000 2.951 88 H HA 0.508 5.064 4.556 -0.000 0.000 0.292 88 H C -1.821 173.386 175.328 -0.202 0.000 1.412 88 H CA -0.507 55.439 56.048 -0.169 0.000 1.206 88 H CB 0.662 30.402 29.762 -0.036 0.000 1.862 88 H HN -0.051 nan 8.280 nan 0.000 0.502 89 I N 2.680 122.717 120.570 -0.889 0.000 2.644 89 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 89 I C -1.189 174.502 176.117 -0.711 0.000 1.180 89 I CA -0.745 60.169 61.300 -0.643 0.000 1.040 89 I CB 2.059 39.694 38.000 -0.608 0.000 1.255 89 I HN 0.588 nan 8.210 nan 0.000 0.422 90 D N 6.003 126.174 120.400 -0.381 0.000 2.295 90 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 90 D C -1.022 174.979 176.300 -0.499 0.000 1.154 90 D CA 0.473 54.334 54.000 -0.233 0.000 0.857 90 D CB 0.785 41.638 40.800 0.088 0.000 1.117 90 D HN 0.121 nan 8.370 nan 0.000 0.468 91 F N 1.406 121.179 119.950 -0.295 0.000 2.458 91 F HA 0.377 4.904 4.527 -0.000 0.000 0.336 91 F C 0.142 175.659 175.800 -0.472 0.000 1.114 91 F CA -1.126 56.706 58.000 -0.280 0.000 0.987 91 F CB 1.446 40.339 39.000 -0.179 0.000 1.130 91 F HN -0.020 nan 8.300 nan 0.000 0.458 92 V N 4.603 124.436 119.914 -0.135 0.000 2.364 92 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 92 V C 0.287 176.348 176.094 -0.054 0.000 1.036 92 V CA -0.796 61.400 62.300 -0.172 0.000 0.880 92 V CB 1.169 32.955 31.823 -0.062 0.000 0.991 92 V HN 0.610 nan 8.190 nan 0.000 0.460 93 R N 3.660 124.131 120.500 -0.048 0.000 2.473 93 R HA 0.425 4.765 4.340 -0.000 0.000 0.315 93 R C 0.071 176.371 176.300 -0.000 0.000 0.972 93 R CA 0.926 57.016 56.100 -0.017 0.000 1.047 93 R CB 0.052 30.357 30.300 0.008 0.000 0.932 93 R HN 0.957 nan 8.270 nan 0.000 0.411 94 A N 0.000 122.815 122.820 -0.009 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 94 A CB 0.000 19.006 19.000 0.010 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486