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 1ocw_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHLVF DATA SEQUENCE GGGTKLTVLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.923 176.000 -0.129 0.000 1.003 1 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 1 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 2 A N 1.643 124.327 122.820 -0.227 0.000 2.350 2 A HA 0.524 4.844 4.320 0.000 0.000 0.293 2 A C -0.488 176.981 177.584 -0.190 0.000 1.231 2 A CA -0.162 51.660 52.037 -0.359 0.000 0.883 2 A CB 0.036 18.453 19.000 -0.973 0.000 1.133 2 A HN 0.240 nan 8.150 nan 0.000 0.533 3 V N 4.541 124.403 119.914 -0.088 0.000 2.370 3 V HA 0.284 4.404 4.120 0.000 0.000 0.283 3 V C 0.045 176.160 176.094 0.035 0.000 1.023 3 V CA -0.470 61.823 62.300 -0.012 0.000 0.857 3 V CB 1.491 33.317 31.823 0.005 0.000 0.985 3 V HN 0.603 nan 8.190 nan 0.000 0.443 4 V N 4.240 124.194 119.914 0.067 0.000 2.439 4 V HA 0.464 4.584 4.120 0.000 0.000 0.282 4 V C 0.393 176.538 176.094 0.084 0.000 1.039 4 V CA -0.139 62.215 62.300 0.089 0.000 0.913 4 V CB 1.783 33.664 31.823 0.097 0.000 0.983 4 V HN 0.924 nan 8.190 nan 0.000 0.460 5 T N 5.952 120.553 114.554 0.078 0.000 2.807 5 T HA 0.602 4.952 4.350 0.000 0.000 0.279 5 T C -0.521 174.234 174.700 0.092 0.000 0.993 5 T CA -0.591 61.556 62.100 0.079 0.000 0.970 5 T CB 1.337 70.244 68.868 0.066 0.000 0.950 5 T HN 0.872 nan 8.240 nan 0.000 0.441 6 Q N 1.455 121.315 119.800 0.100 0.000 2.553 6 Q HA 0.648 4.988 4.340 0.000 0.000 0.293 6 Q C -1.272 174.786 176.000 0.097 0.000 1.038 6 Q CA -1.252 54.626 55.803 0.125 0.000 0.777 6 Q CB 1.381 30.225 28.738 0.176 0.000 1.487 6 Q HN 0.337 nan 8.270 nan 0.000 0.426 7 E N 0.869 121.126 120.200 0.096 0.000 2.442 7 E HA -0.030 4.320 4.350 0.000 0.000 0.262 7 E C 0.443 177.075 176.600 0.053 0.000 1.004 7 E CA 0.576 57.014 56.400 0.063 0.000 0.928 7 E CB 0.841 30.571 29.700 0.050 0.000 0.937 7 E HN 0.678 nan 8.360 nan 0.000 0.446 8 S N 1.762 117.484 115.700 0.037 0.000 2.527 8 S HA 0.263 4.733 4.470 0.000 0.000 0.222 8 S C 0.273 174.884 174.600 0.018 0.000 0.985 8 S CA 0.497 58.713 58.200 0.027 0.000 0.921 8 S CB 0.052 63.268 63.200 0.027 0.000 0.772 8 S HN 0.619 nan 8.310 nan 0.000 0.529 9 A N -0.355 122.477 122.820 0.020 0.000 2.550 9 A HA 0.590 4.910 4.320 0.000 0.000 0.295 9 A C -1.946 175.641 177.584 0.004 0.000 1.001 9 A CA -0.817 51.229 52.037 0.015 0.000 0.660 9 A CB 0.285 19.293 19.000 0.013 0.000 1.308 9 A HN 0.345 nan 8.150 nan 0.000 0.426 10 L N 0.723 121.942 121.223 -0.006 0.000 2.445 10 L HA 0.725 5.065 4.340 0.000 0.000 0.262 10 L C -0.301 176.553 176.870 -0.026 0.000 0.974 10 L CA -0.639 54.186 54.840 -0.024 0.000 0.822 10 L CB 2.862 44.892 42.059 -0.049 0.000 1.339 10 L HN 0.866 nan 8.230 nan 0.000 0.409 11 T N -0.220 114.317 114.554 -0.028 0.000 2.940 11 T HA 0.751 5.101 4.350 0.000 0.000 0.288 11 T C -0.410 174.268 174.700 -0.037 0.000 1.033 11 T CA -0.500 61.586 62.100 -0.025 0.000 1.033 11 T CB 2.432 71.291 68.868 -0.015 0.000 1.079 11 T HN 0.680 nan 8.240 nan 0.000 0.496 12 T N -0.003 114.530 114.554 -0.035 0.000 2.658 12 T HA 0.581 4.931 4.350 0.000 0.000 0.306 12 T C -1.750 172.928 174.700 -0.036 0.000 1.544 12 T CA -0.594 61.479 62.100 -0.044 0.000 0.991 12 T CB 0.835 69.663 68.868 -0.067 0.000 1.774 12 T HN 0.692 nan 8.240 nan 0.000 0.479 13 S N 1.630 117.305 115.700 -0.041 0.000 2.569 13 S HA 0.720 5.190 4.470 0.000 0.000 0.280 13 S C -3.079 171.497 174.600 -0.040 0.000 1.111 13 S CA -1.385 56.795 58.200 -0.034 0.000 0.887 13 S CB 1.707 64.889 63.200 -0.029 0.000 1.095 13 S HN 0.593 nan 8.310 nan 0.000 0.476 14 P HA 0.346 nan 4.420 nan 0.000 0.266 14 P C 0.969 178.245 177.300 -0.040 0.000 1.215 14 P CA 0.841 63.919 63.100 -0.035 0.000 0.763 14 P CB 0.191 31.878 31.700 -0.023 0.000 0.806 15 G N 1.885 110.653 108.800 -0.053 0.000 2.238 15 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 15 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 15 G C 0.257 175.119 174.900 -0.063 0.000 0.996 15 G CA -0.400 44.668 45.100 -0.053 0.000 0.632 15 G HN 0.495 nan 8.290 nan 0.000 0.503 16 E N 0.470 120.629 120.200 -0.069 0.000 2.620 16 E HA 0.506 4.856 4.350 0.000 0.000 0.255 16 E C -0.378 176.163 176.600 -0.098 0.000 1.346 16 E CA 0.334 56.690 56.400 -0.074 0.000 1.013 16 E CB 0.493 30.153 29.700 -0.068 0.000 1.131 16 E HN 0.152 nan 8.360 nan 0.000 0.608 17 T N 0.683 115.178 114.554 -0.098 0.000 2.840 17 T HA 0.354 4.704 4.350 0.000 0.000 0.287 17 T C -0.917 173.707 174.700 -0.127 0.000 0.991 17 T CA -0.536 61.490 62.100 -0.123 0.000 0.964 17 T CB 1.344 70.148 68.868 -0.107 0.000 0.954 17 T HN 0.217 nan 8.240 nan 0.000 0.438 18 V N 3.676 123.490 119.914 -0.166 0.000 2.540 18 V HA 0.711 4.831 4.120 0.000 0.000 0.302 18 V C -0.510 175.465 176.094 -0.198 0.000 1.035 18 V CA -0.186 62.016 62.300 -0.164 0.000 0.873 18 V CB 2.030 33.749 31.823 -0.174 0.000 0.992 18 V HN 0.917 nan 8.190 nan 0.000 0.428 19 T N 7.903 122.360 114.554 -0.161 0.000 2.794 19 T HA 0.641 4.991 4.350 0.000 0.000 0.280 19 T C -0.687 173.910 174.700 -0.171 0.000 0.987 19 T CA -0.178 61.814 62.100 -0.179 0.000 0.993 19 T CB 1.121 69.915 68.868 -0.124 0.000 0.939 19 T HN 0.472 nan 8.240 nan 0.000 0.449 20 L N 3.723 124.794 121.223 -0.254 0.000 2.309 20 L HA 0.634 4.974 4.340 0.000 0.000 0.282 20 L C 0.852 177.691 176.870 -0.053 0.000 1.036 20 L CA -0.237 54.496 54.840 -0.178 0.000 0.806 20 L CB 1.741 43.624 42.059 -0.293 0.000 1.220 20 L HN 0.818 nan 8.230 nan 0.000 0.429 21 T N -1.137 113.509 114.554 0.153 0.000 2.930 21 T HA 0.673 5.023 4.350 0.000 0.000 0.290 21 T C -0.824 174.104 174.700 0.379 0.000 1.052 21 T CA -0.800 61.455 62.100 0.258 0.000 1.017 21 T CB 1.705 70.652 68.868 0.131 0.000 1.137 21 T HN 0.648 nan 8.240 nan 0.000 0.511 22 c N 2.727 121.516 118.600 0.316 0.000 2.599 22 c HA 0.791 5.361 4.570 0.000 0.000 0.354 22 c C -0.583 173.572 174.090 0.109 0.000 1.092 22 c CA -0.635 55.803 56.329 0.182 0.000 1.280 22 c CB -0.137 42.411 42.510 0.064 0.000 1.829 22 c HN 1.285 nan 8.230 nan 0.000 0.454 23 R N 3.823 124.374 120.500 0.085 0.000 2.670 23 R HA 0.794 5.134 4.340 0.000 0.000 0.289 23 R C -0.600 175.744 176.300 0.075 0.000 0.965 23 R CA -0.201 55.941 56.100 0.071 0.000 0.899 23 R CB 1.720 32.059 30.300 0.066 0.000 1.173 23 R HN 0.595 nan 8.270 nan 0.000 0.456 24 S N 0.616 116.366 115.700 0.083 0.000 2.610 24 S HA 0.113 4.583 4.470 0.000 0.000 0.273 24 S C 0.654 175.310 174.600 0.093 0.000 1.274 24 S CA -0.229 58.048 58.200 0.129 0.000 1.023 24 S CB 1.160 64.463 63.200 0.171 0.000 0.962 24 S HN 0.786 nan 8.310 nan 0.000 0.523 25 S N 1.649 117.398 115.700 0.082 0.000 2.572 25 S HA 0.103 4.573 4.470 0.000 0.000 0.228 25 S C 0.964 175.588 174.600 0.040 0.000 0.963 25 S CA 0.366 58.593 58.200 0.046 0.000 0.939 25 S CB -0.402 62.812 63.200 0.023 0.000 0.804 25 S HN 0.868 nan 8.310 nan 0.000 0.480 26 T N -3.376 111.222 114.554 0.072 0.000 3.040 26 T HA 0.642 4.992 4.350 0.000 0.000 0.266 26 T C 0.936 175.675 174.700 0.065 0.000 1.005 26 T CA 0.252 62.391 62.100 0.065 0.000 0.906 26 T CB 0.636 69.557 68.868 0.087 0.000 1.082 26 T HN 0.895 nan 8.240 nan 0.000 0.531 27 G N 0.969 109.808 108.800 0.065 0.000 2.356 27 G HA2 0.458 4.418 3.960 0.000 0.000 0.266 27 G HA3 0.458 4.418 3.960 0.000 0.000 0.266 27 G C -1.287 173.637 174.900 0.039 0.000 1.312 27 G CA -0.456 44.671 45.100 0.044 0.000 0.922 27 G HN 0.662 nan 8.290 nan 0.000 0.480 28 A N -0.399 122.435 122.820 0.022 0.000 2.401 28 A HA 0.615 4.935 4.320 0.000 0.000 0.259 28 A C 0.760 178.342 177.584 -0.003 0.000 1.103 28 A CA 0.040 52.085 52.037 0.013 0.000 0.789 28 A CB 0.396 19.399 19.000 0.005 0.000 1.035 28 A HN 1.689 nan 8.150 nan 0.000 0.491 29 V N 2.979 122.891 119.914 -0.004 0.000 2.673 29 V HA 0.370 4.490 4.120 0.000 0.000 0.303 29 V C 1.042 177.105 176.094 -0.052 0.000 1.046 29 V CA 0.864 63.141 62.300 -0.039 0.000 1.126 29 V CB 0.259 32.071 31.823 -0.020 0.000 0.934 29 V HN 1.166 nan 8.190 nan 0.000 0.487 30 T N -0.523 113.974 114.554 -0.095 0.000 2.838 30 T HA 0.340 4.690 4.350 0.000 0.000 0.292 30 T C 1.154 175.750 174.700 -0.173 0.000 1.113 30 T CA 0.044 62.081 62.100 -0.106 0.000 1.008 30 T CB 1.459 70.271 68.868 -0.094 0.000 1.259 30 T HN 0.726 nan 8.240 nan 0.000 0.520 31 T N -0.864 113.574 114.554 -0.193 0.000 2.803 31 T HA -0.160 4.190 4.350 0.000 0.000 0.269 31 T C 2.035 176.358 174.700 -0.629 0.000 1.052 31 T CA 1.799 63.714 62.100 -0.310 0.000 1.136 31 T CB -1.096 67.631 68.868 -0.235 0.000 0.864 31 T HN 0.940 nan 8.240 nan 0.000 0.467 32 S N 1.093 116.509 115.700 -0.474 0.000 2.603 32 S HA 0.067 4.537 4.470 0.000 0.000 0.229 32 S C 1.417 175.874 174.600 -0.238 0.000 0.972 32 S CA 0.417 58.326 58.200 -0.485 0.000 0.935 32 S CB -0.921 62.212 63.200 -0.111 0.000 0.769 32 S HN 0.709 nan 8.310 nan 0.000 0.536 33 N N 0.058 118.595 118.700 -0.271 0.000 2.373 33 N HA 0.169 4.909 4.740 0.000 0.000 0.181 33 N C -0.796 174.738 175.510 0.039 0.000 1.082 33 N CA 0.002 52.967 53.050 -0.141 0.000 0.885 33 N CB -0.303 38.028 38.487 -0.259 0.000 0.977 33 N HN 0.372 nan 8.380 nan 0.000 0.462 34 Y N -0.040 120.227 120.300 -0.055 0.000 3.001 34 Y HA -0.296 4.254 4.550 0.000 0.000 0.207 34 Y C 0.478 176.332 175.900 -0.078 0.000 1.231 34 Y CA -0.234 57.821 58.100 -0.074 0.000 1.024 34 Y CB -2.358 36.014 38.460 -0.146 0.000 1.267 34 Y HN 0.052 nan 8.280 nan 0.000 0.501 35 A N 1.390 124.212 122.820 0.004 0.000 2.566 35 A HA 0.152 4.472 4.320 0.000 0.000 0.245 35 A C 0.509 178.052 177.584 -0.068 0.000 1.056 35 A CA 0.005 51.993 52.037 -0.081 0.000 0.757 35 A CB 0.072 19.030 19.000 -0.069 0.000 0.979 35 A HN 0.539 nan 8.150 nan 0.000 0.508 36 N N 1.511 120.092 118.700 -0.200 0.000 2.405 36 N HA 0.418 5.158 4.740 0.000 0.000 0.299 36 N C -1.568 173.761 175.510 -0.302 0.000 1.075 36 N CA -0.076 52.901 53.050 -0.122 0.000 0.884 36 N CB 1.454 39.889 38.487 -0.087 0.000 1.194 36 N HN 0.724 nan 8.380 nan 0.000 0.491 37 W N 1.333 122.707 121.300 0.125 0.000 2.393 37 W HA 0.374 5.034 4.660 0.000 0.000 0.315 37 W C -0.054 176.583 176.519 0.198 0.000 1.009 37 W CA -0.865 56.598 57.345 0.196 0.000 1.313 37 W CB 1.101 30.699 29.460 0.231 0.000 1.269 37 W HN 0.128 nan 8.180 nan 0.000 0.420 38 V N 3.581 123.735 119.914 0.402 0.000 2.370 38 V HA 0.420 4.540 4.120 0.000 0.000 0.283 38 V C -0.039 176.249 176.094 0.324 0.000 1.023 38 V CA -0.745 61.758 62.300 0.339 0.000 0.857 38 V CB 1.453 33.488 31.823 0.353 0.000 0.985 38 V HN 0.570 nan 8.190 nan 0.000 0.443 39 Q N 4.490 124.351 119.800 0.101 0.000 2.296 39 Q HA 0.294 4.634 4.340 0.000 0.000 0.262 39 Q C -0.320 175.584 176.000 -0.159 0.000 0.981 39 Q CA -0.051 55.633 55.803 -0.198 0.000 0.905 39 Q CB 0.852 29.423 28.738 -0.278 0.000 1.186 39 Q HN 0.954 nan 8.270 nan 0.000 0.399 40 E N 4.207 124.247 120.200 -0.266 0.000 2.187 40 E HA 0.311 4.661 4.350 0.000 0.000 0.268 40 E C -1.212 175.195 176.600 -0.322 0.000 0.896 40 E CA -0.733 55.352 56.400 -0.525 0.000 0.766 40 E CB 1.039 30.243 29.700 -0.826 0.000 1.142 40 E HN 0.463 nan 8.360 nan 0.000 0.408 41 K N 3.844 124.069 120.400 -0.291 0.000 2.340 41 K HA 0.459 4.779 4.320 0.000 0.000 0.244 41 K C -2.625 173.879 176.600 -0.160 0.000 0.973 41 K CA -2.374 53.813 56.287 -0.167 0.000 0.828 41 K CB 1.245 33.676 32.500 -0.114 0.000 1.226 41 K HN 0.389 nan 8.250 nan 0.000 0.437 42 P HA -0.122 nan 4.420 nan 0.000 0.263 42 P C -0.100 177.095 177.300 -0.176 0.000 1.168 42 P CA 1.020 64.042 63.100 -0.130 0.000 0.759 42 P CB 0.202 31.851 31.700 -0.085 0.000 0.782 43 D N 2.825 123.041 120.400 -0.306 0.000 2.914 43 D HA -0.187 4.454 4.640 0.000 0.000 0.226 43 D C -0.378 175.705 176.300 -0.362 0.000 1.112 43 D CA 0.500 54.251 54.000 -0.415 0.000 0.778 43 D CB -2.097 38.595 40.800 -0.179 0.000 1.095 43 D HN 0.655 nan 8.370 nan 0.000 0.436 44 H N -2.920 116.146 119.070 -0.007 0.000 2.713 44 H HA -0.220 4.336 4.556 -0.000 0.000 0.311 44 H C 0.267 175.612 175.328 0.029 0.000 1.175 44 H CA 1.084 57.154 56.048 0.037 0.000 1.143 44 H CB -2.062 27.780 29.762 0.133 0.000 1.434 44 H HN 0.369 nan 8.280 nan 0.000 0.418 45 L N 0.370 121.553 121.223 -0.066 0.000 2.255 45 L HA 0.509 4.849 4.340 0.000 0.000 0.289 45 L C -0.642 176.136 176.870 -0.153 0.000 1.046 45 L CA -0.238 54.582 54.840 -0.034 0.000 0.816 45 L CB 0.186 42.215 42.059 -0.049 0.000 1.197 45 L HN 0.087 nan 8.230 nan 0.000 0.427 46 F N 3.113 123.074 119.950 0.018 0.000 2.458 46 F HA 0.640 5.167 4.527 -0.000 0.000 0.336 46 F C 0.451 176.257 175.800 0.011 0.000 1.114 46 F CA -0.281 57.727 58.000 0.014 0.000 0.987 46 F CB 2.266 41.259 39.000 -0.012 0.000 1.130 46 F HN 0.376 nan 8.300 nan 0.000 0.458 47 T N 2.284 116.941 114.554 0.173 0.000 2.937 47 T HA 0.391 4.741 4.350 0.000 0.000 0.297 47 T C -0.035 174.733 174.700 0.114 0.000 0.991 47 T CA -0.860 61.299 62.100 0.099 0.000 0.990 47 T CB 1.324 70.202 68.868 0.016 0.000 0.991 47 T HN 0.836 nan 8.240 nan 0.000 0.440 48 G N 2.831 111.696 108.800 0.108 0.000 2.298 48 G HA2 0.355 4.315 3.960 0.000 0.000 0.263 48 G HA3 0.355 4.315 3.960 0.000 0.000 0.263 48 G C 0.815 175.756 174.900 0.068 0.000 1.229 48 G CA -0.176 44.989 45.100 0.108 0.000 0.976 48 G HN 0.774 nan 8.290 nan 0.000 0.459 49 L N 2.453 123.739 121.223 0.105 0.000 2.269 49 L HA 0.364 4.704 4.340 0.000 0.000 0.200 49 L C 0.746 177.663 176.870 0.078 0.000 1.069 49 L CA 0.733 55.591 54.840 0.031 0.000 0.804 49 L CB 0.002 42.089 42.059 0.048 0.000 0.987 49 L HN 0.399 nan 8.230 nan 0.000 0.468 50 I N -1.106 119.580 120.570 0.192 0.000 2.802 50 I HA 0.511 4.681 4.170 0.000 0.000 0.298 50 I C -0.436 175.802 176.117 0.201 0.000 1.176 50 I CA -0.416 61.009 61.300 0.208 0.000 1.025 50 I CB 2.035 40.209 38.000 0.291 0.000 1.243 50 I HN -0.063 nan 8.210 nan 0.000 0.424 51 G N 1.049 109.934 108.800 0.142 0.000 2.690 51 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 51 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 51 G C 0.159 175.122 174.900 0.105 0.000 1.403 51 G CA -0.233 44.926 45.100 0.097 0.000 0.864 51 G HN 1.086 nan 8.290 nan 0.000 0.480 52 G N -0.170 108.703 108.800 0.122 0.000 2.323 52 G HA2 0.090 4.050 3.960 0.000 0.000 0.292 52 G HA3 0.090 4.050 3.960 0.000 0.000 0.292 52 G C 1.358 176.321 174.900 0.105 0.000 1.040 52 G CA 1.817 47.024 45.100 0.179 0.000 0.942 52 G HN 2.888 nan 8.290 nan 0.000 0.506 53 T N -4.010 110.609 114.554 0.107 0.000 12.892 53 T HA -0.426 3.924 4.350 0.000 0.000 0.418 53 T C 1.258 176.053 174.700 0.158 0.000 1.450 53 T CA 2.253 64.427 62.100 0.122 0.000 2.382 53 T CB -1.748 67.151 68.868 0.053 0.000 2.816 53 T HN 2.087 nan 8.240 nan 0.000 0.702 54 N N 1.912 120.679 118.700 0.111 0.000 2.241 54 N HA 0.241 4.981 4.740 0.000 0.000 0.238 54 N C -0.742 174.821 175.510 0.088 0.000 1.244 54 N CA -0.322 52.787 53.050 0.097 0.000 0.880 54 N CB -0.312 38.213 38.487 0.063 0.000 1.179 54 N HN 0.814 nan 8.380 nan 0.000 0.513 55 N N 0.773 119.529 118.700 0.094 0.000 2.422 55 N HA 0.244 4.984 4.740 0.000 0.000 0.266 55 N C -0.729 174.826 175.510 0.075 0.000 1.007 55 N CA -0.521 52.572 53.050 0.071 0.000 0.941 55 N CB 1.538 40.059 38.487 0.057 0.000 1.115 55 N HN -0.036 nan 8.380 nan 0.000 0.492 56 R N 1.638 122.175 120.500 0.061 0.000 2.390 56 R HA 0.389 4.729 4.340 0.000 0.000 0.291 56 R C 0.018 176.334 176.300 0.027 0.000 1.070 56 R CA -0.350 55.780 56.100 0.050 0.000 1.014 56 R CB 0.698 31.028 30.300 0.050 0.000 1.007 56 R HN 0.579 nan 8.270 nan 0.000 0.466 57 A N 5.367 128.195 122.820 0.014 0.000 2.386 57 A HA 0.314 4.634 4.320 0.000 0.000 0.246 57 A C -2.082 175.496 177.584 -0.010 0.000 1.089 57 A CA -1.191 50.846 52.037 0.000 0.000 0.790 57 A CB -0.191 18.807 19.000 -0.004 0.000 1.042 57 A HN 0.497 nan 8.150 nan 0.000 0.497 58 P HA 0.338 nan 4.420 nan 0.000 0.268 58 P C 0.724 178.014 177.300 -0.016 0.000 1.205 58 P CA 1.515 64.611 63.100 -0.007 0.000 0.771 58 P CB 0.632 32.329 31.700 -0.004 0.000 0.858 59 G N 0.864 109.657 108.800 -0.011 0.000 2.147 59 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 59 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 59 G C -0.228 174.650 174.900 -0.037 0.000 1.005 59 G CA -0.209 44.882 45.100 -0.015 0.000 0.713 59 G HN 0.518 nan 8.290 nan 0.000 0.515 60 V N 2.191 122.080 119.914 -0.040 0.000 2.407 60 V HA 0.500 4.620 4.120 0.000 0.000 0.291 60 V C -1.450 174.664 176.094 0.034 0.000 1.018 60 V CA -1.619 60.629 62.300 -0.086 0.000 0.842 60 V CB 1.995 33.710 31.823 -0.179 0.000 0.996 60 V HN 0.201 nan 8.190 nan 0.000 0.426 61 P HA 0.109 nan 4.420 nan 0.000 0.270 61 P C 0.340 177.776 177.300 0.228 0.000 1.223 61 P CA -0.171 63.040 63.100 0.184 0.000 0.785 61 P CB 1.017 32.856 31.700 0.232 0.000 0.923 62 A N 1.961 124.864 122.820 0.137 0.000 2.276 62 A HA -0.043 4.277 4.320 0.000 0.000 0.212 62 A C 2.105 179.742 177.584 0.088 0.000 1.230 62 A CA 0.351 52.455 52.037 0.113 0.000 0.844 62 A CB -1.013 18.025 19.000 0.063 0.000 0.860 62 A HN 0.637 nan 8.150 nan 0.000 0.486 63 R N -0.666 119.889 120.500 0.092 0.000 2.105 63 R HA -0.076 4.264 4.340 0.000 0.000 0.239 63 R C -0.398 175.823 176.300 -0.132 0.000 1.135 63 R CA 1.096 57.165 56.100 -0.051 0.000 0.967 63 R CB -0.524 29.701 30.300 -0.125 0.000 0.861 63 R HN 0.279 nan 8.270 nan 0.000 0.442 64 F N 2.314 122.252 119.950 -0.020 0.000 2.444 64 F HA 0.259 4.786 4.527 0.000 0.000 0.360 64 F C 0.230 176.010 175.800 -0.035 0.000 1.106 64 F CA -0.247 57.733 58.000 -0.032 0.000 1.170 64 F CB 1.209 40.218 39.000 0.015 0.000 1.113 64 F HN 0.162 nan 8.300 nan 0.000 0.521 65 S N 1.629 117.364 115.700 0.058 0.000 2.549 65 S HA 0.931 5.401 4.470 0.000 0.000 0.280 65 S C -0.523 174.060 174.600 -0.029 0.000 1.109 65 S CA -0.775 57.443 58.200 0.031 0.000 0.905 65 S CB 1.835 65.038 63.200 0.006 0.000 1.081 65 S HN 0.851 nan 8.310 nan 0.000 0.477 66 G N 0.358 109.170 108.800 0.020 0.000 2.498 66 G HA2 0.792 4.752 3.960 0.000 0.000 0.312 66 G HA3 0.792 4.752 3.960 0.000 0.000 0.312 66 G C -0.574 174.365 174.900 0.065 0.000 1.230 66 G CA -0.373 44.746 45.100 0.030 0.000 0.968 66 G HN 1.711 nan 8.290 nan 0.000 0.481 67 S N -0.712 115.041 115.700 0.089 0.000 2.703 67 S HA 0.625 5.095 4.470 0.000 0.000 0.273 67 S C -1.524 173.132 174.600 0.093 0.000 1.178 67 S CA -0.900 57.344 58.200 0.073 0.000 0.838 67 S CB 0.853 64.072 63.200 0.031 0.000 1.178 67 S HN 0.627 nan 8.310 nan 0.000 0.494 68 L N 2.191 123.448 121.223 0.057 0.000 2.298 68 L HA 0.579 4.919 4.340 0.000 0.000 0.284 68 L C -0.608 176.283 176.870 0.034 0.000 1.013 68 L CA -0.771 54.099 54.840 0.050 0.000 0.824 68 L CB 1.581 43.654 42.059 0.024 0.000 1.221 68 L HN 0.718 nan 8.230 nan 0.000 0.418 69 I N 3.975 124.569 120.570 0.041 0.000 2.307 69 I HA 0.492 4.662 4.170 0.000 0.000 0.289 69 I C 0.860 176.991 176.117 0.025 0.000 1.021 69 I CA 0.540 61.855 61.300 0.026 0.000 1.224 69 I CB 0.540 38.554 38.000 0.023 0.000 1.376 69 I HN 0.845 nan 8.210 nan 0.000 0.470 70 G N 8.262 117.072 108.800 0.016 0.000 2.634 70 G HA2 -0.378 3.582 3.960 0.000 0.000 0.318 70 G HA3 -0.378 3.582 3.960 0.000 0.000 0.318 70 G C 0.573 175.483 174.900 0.017 0.000 1.207 70 G CA 0.661 45.770 45.100 0.014 0.000 0.987 70 G HN 0.720 nan 8.290 nan 0.000 0.547 71 N N 1.746 120.459 118.700 0.021 0.000 2.214 71 N HA 0.168 4.908 4.740 0.000 0.000 0.214 71 N C 0.253 175.783 175.510 0.033 0.000 1.132 71 N CA 0.404 53.467 53.050 0.022 0.000 0.856 71 N CB 0.760 39.259 38.487 0.021 0.000 1.020 71 N HN 0.493 nan 8.380 nan 0.000 0.509 72 K N 0.575 121.002 120.400 0.045 0.000 2.207 72 K HA 0.608 4.928 4.320 0.000 0.000 0.255 72 K C -0.600 176.056 176.600 0.093 0.000 0.941 72 K CA -0.613 55.716 56.287 0.070 0.000 0.825 72 K CB 2.411 34.958 32.500 0.078 0.000 1.119 72 K HN -0.071 nan 8.250 nan 0.000 0.430 73 A N 1.414 124.315 122.820 0.135 0.000 2.327 73 A HA 0.714 5.034 4.320 0.000 0.000 0.283 73 A C -0.778 177.017 177.584 0.352 0.000 1.127 73 A CA -0.401 51.764 52.037 0.215 0.000 0.810 73 A CB 0.853 19.977 19.000 0.207 0.000 1.066 73 A HN 0.720 nan 8.150 nan 0.000 0.492 74 A N 1.254 124.250 122.820 0.293 0.000 2.414 74 A HA 0.665 4.985 4.320 0.000 0.000 0.306 74 A C -1.230 176.277 177.584 -0.128 0.000 1.054 74 A CA -0.464 51.650 52.037 0.128 0.000 0.724 74 A CB 1.266 20.279 19.000 0.022 0.000 1.267 74 A HN 1.584 nan 8.150 nan 0.000 0.418 75 L N 1.837 122.661 121.223 -0.665 0.000 2.316 75 L HA 0.659 4.999 4.340 0.000 0.000 0.280 75 L C -0.378 176.180 176.870 -0.520 0.000 1.006 75 L CA 0.359 54.658 54.840 -0.900 0.000 0.836 75 L CB 1.482 42.425 42.059 -1.860 0.000 1.221 75 L HN 0.620 nan 8.230 nan 0.000 0.418 76 T N 6.329 120.692 114.554 -0.318 0.000 2.829 76 T HA 0.618 4.968 4.350 0.000 0.000 0.282 76 T C -0.093 174.443 174.700 -0.274 0.000 0.990 76 T CA -0.126 61.821 62.100 -0.256 0.000 1.028 76 T CB 0.962 69.730 68.868 -0.168 0.000 0.951 76 T HN 0.430 nan 8.240 nan 0.000 0.460 77 I N 2.679 123.060 120.570 -0.315 0.000 2.389 77 I HA 0.343 4.513 4.170 0.000 0.000 0.288 77 I C 0.092 176.027 176.117 -0.304 0.000 0.999 77 I CA -0.633 60.425 61.300 -0.404 0.000 1.129 77 I CB 1.896 39.595 38.000 -0.501 0.000 1.288 77 I HN 0.502 nan 8.210 nan 0.000 0.444 78 T N 3.546 117.926 114.554 -0.291 0.000 2.855 78 T HA 0.472 4.822 4.350 0.000 0.000 0.281 78 T C 0.618 175.209 174.700 -0.182 0.000 1.007 78 T CA -0.158 61.827 62.100 -0.193 0.000 1.009 78 T CB 1.662 70.446 68.868 -0.139 0.000 0.983 78 T HN 0.997 nan 8.240 nan 0.000 0.455 79 G N 2.156 110.877 108.800 -0.131 0.000 2.338 79 G HA2 -0.032 3.928 3.960 0.000 0.000 0.296 79 G HA3 -0.032 3.928 3.960 0.000 0.000 0.296 79 G C 0.344 175.170 174.900 -0.122 0.000 1.040 79 G CA -0.179 44.859 45.100 -0.104 0.000 1.004 79 G HN 1.273 nan 8.290 nan 0.000 0.509 80 A N 0.021 122.755 122.820 -0.143 0.000 2.583 80 A HA 0.394 4.714 4.320 0.000 0.000 0.249 80 A C 0.972 178.507 177.584 -0.081 0.000 1.035 80 A CA 0.933 52.886 52.037 -0.140 0.000 0.777 80 A CB 0.241 19.163 19.000 -0.130 0.000 0.942 80 A HN 0.726 nan 8.150 nan 0.000 0.516 81 Q N 1.727 121.492 119.800 -0.058 0.000 2.207 81 Q HA 0.375 4.715 4.340 0.000 0.000 0.237 81 Q C 1.363 177.365 176.000 0.003 0.000 0.998 81 Q CA 0.072 55.866 55.803 -0.015 0.000 0.951 81 Q CB 0.165 28.910 28.738 0.013 0.000 1.213 81 Q HN 0.866 nan 8.270 nan 0.000 0.499 82 T N -2.424 112.138 114.554 0.014 0.000 2.812 82 T HA -0.177 4.173 4.350 0.000 0.000 0.264 82 T C 1.473 176.198 174.700 0.042 0.000 1.042 82 T CA 1.495 63.608 62.100 0.021 0.000 1.140 82 T CB -0.267 68.610 68.868 0.016 0.000 0.870 82 T HN 0.766 nan 8.240 nan 0.000 0.445 83 E N 1.642 121.874 120.200 0.053 0.000 2.331 83 E HA -0.212 4.138 4.350 0.000 0.000 0.199 83 E C 1.100 177.767 176.600 0.112 0.000 1.008 83 E CA 1.347 57.789 56.400 0.071 0.000 0.843 83 E CB -0.483 29.260 29.700 0.072 0.000 0.761 83 E HN 0.439 nan 8.360 nan 0.000 0.507 84 D N 1.455 121.936 120.400 0.136 0.000 2.312 84 D HA -0.088 4.552 4.640 0.000 0.000 0.211 84 D C 0.238 176.684 176.300 0.243 0.000 0.964 84 D CA 0.478 54.615 54.000 0.228 0.000 0.877 84 D CB -0.196 40.692 40.800 0.147 0.000 0.924 84 D HN 0.397 nan 8.370 nan 0.000 0.515 85 E N 0.644 120.929 120.200 0.141 0.000 2.491 85 E HA 0.227 4.577 4.350 0.000 0.000 0.250 85 E C -0.647 176.036 176.600 0.137 0.000 1.061 85 E CA -0.230 56.246 56.400 0.127 0.000 0.942 85 E CB 0.157 29.896 29.700 0.066 0.000 0.957 85 E HN 0.127 nan 8.360 nan 0.000 0.480 86 A N 4.448 127.395 122.820 0.211 0.000 2.515 86 A HA 0.399 4.719 4.320 0.000 0.000 0.292 86 A C -1.205 176.465 177.584 0.143 0.000 1.065 86 A CA -0.853 51.242 52.037 0.096 0.000 0.641 86 A CB 0.752 19.710 19.000 -0.069 0.000 1.306 86 A HN 0.535 nan 8.150 nan 0.000 0.441 87 I N 0.735 121.283 120.570 -0.038 0.000 2.365 87 I HA 0.346 4.516 4.170 0.000 0.000 0.291 87 I C -1.250 174.801 176.117 -0.109 0.000 1.004 87 I CA -0.174 61.105 61.300 -0.035 0.000 1.311 87 I CB 0.748 38.674 38.000 -0.123 0.000 1.401 87 I HN 0.544 nan 8.210 nan 0.000 0.491 88 Y N 5.916 126.219 120.300 0.005 0.000 2.464 88 Y HA 0.409 4.959 4.550 0.000 0.000 0.326 88 Y C -0.308 175.732 175.900 0.234 0.000 0.969 88 Y CA -0.674 57.560 58.100 0.224 0.000 1.270 88 Y CB 0.698 39.315 38.460 0.262 0.000 1.103 88 Y HN 0.308 nan 8.280 nan 0.000 0.491 89 F N 1.690 121.894 119.950 0.424 0.000 2.384 89 F HA 0.385 4.912 4.527 0.000 0.000 0.338 89 F C 0.489 176.376 175.800 0.145 0.000 1.103 89 F CA -0.543 57.660 58.000 0.338 0.000 1.157 89 F CB 0.798 40.055 39.000 0.428 0.000 1.167 89 F HN 0.365 nan 8.300 nan 0.000 0.529 90 c N 3.742 122.378 118.600 0.061 0.000 2.281 90 c HA 0.865 5.435 4.570 0.000 0.000 0.325 90 c C -0.217 173.678 174.090 -0.324 0.000 1.282 90 c CA -0.476 55.555 56.329 -0.497 0.000 1.640 90 c CB -1.035 41.023 42.510 -0.754 0.000 2.288 90 c HN 0.852 nan 8.230 nan 0.000 0.507 91 A N 7.379 129.909 122.820 -0.483 0.000 2.291 91 A HA 0.727 5.047 4.320 0.000 0.000 0.311 91 A C -0.896 176.458 177.584 -0.383 0.000 1.224 91 A CA -0.398 51.239 52.037 -0.666 0.000 0.821 91 A CB 0.475 18.755 19.000 -1.200 0.000 1.172 91 A HN 0.920 nan 8.150 nan 0.000 0.494 92 L N 2.287 123.369 121.223 -0.234 0.000 2.334 92 L HA 0.437 4.777 4.340 0.000 0.000 0.275 92 L C -0.298 176.540 176.870 -0.053 0.000 1.036 92 L CA -0.624 54.130 54.840 -0.142 0.000 0.807 92 L CB 1.669 43.640 42.059 -0.148 0.000 1.231 92 L HN 0.807 nan 8.230 nan 0.000 0.438 93 W N 3.348 124.478 121.300 -0.284 0.000 2.335 93 W HA 0.307 4.967 4.660 -0.000 0.000 0.307 93 W C -1.566 174.731 176.519 -0.370 0.000 1.117 93 W CA -0.498 56.725 57.345 -0.203 0.000 1.228 93 W CB 1.060 30.509 29.460 -0.019 0.000 1.240 93 W HN 0.412 nan 8.180 nan 0.000 0.468 94 Y N 5.774 125.587 120.300 -0.811 0.000 2.915 94 Y HA 0.154 4.704 4.550 0.000 0.000 0.350 94 Y C 1.090 176.487 175.900 -0.839 0.000 1.061 94 Y CA -0.116 57.583 58.100 -0.668 0.000 1.179 94 Y CB 0.698 38.821 38.460 -0.563 0.000 1.180 94 Y HN 0.619 nan 8.280 nan 0.000 0.605 95 S N 0.922 116.252 115.700 -0.617 0.000 1.480 95 S HA -0.331 4.139 4.470 0.000 0.000 0.244 95 S C 1.028 175.423 174.600 -0.342 0.000 0.702 95 S CA 2.294 60.340 58.200 -0.257 0.000 1.288 95 S CB -0.859 62.274 63.200 -0.112 0.000 1.411 95 S HN 0.864 nan 8.310 nan 0.000 0.505 96 N N 1.595 119.891 118.700 -0.673 0.000 2.081 96 N HA 0.194 4.934 4.740 0.000 0.000 0.230 96 N C -0.204 174.931 175.510 -0.626 0.000 1.351 96 N CA 0.374 53.180 53.050 -0.406 0.000 0.840 96 N CB 0.144 38.616 38.487 -0.024 0.000 1.189 96 N HN 0.904 nan 8.380 nan 0.000 0.503 97 H N -1.697 116.707 119.070 -1.110 0.000 2.966 97 H HA 0.569 5.125 4.556 0.000 0.000 0.330 97 H C -1.794 173.255 175.328 -0.466 0.000 1.292 97 H CA -0.994 54.717 56.048 -0.563 0.000 1.127 97 H CB 0.836 30.459 29.762 -0.231 0.000 1.863 97 H HN -0.071 nan 8.280 nan 0.000 0.543 98 L N 1.775 123.031 121.223 0.055 0.000 2.313 98 L HA 0.429 4.769 4.340 0.000 0.000 0.283 98 L C -0.784 176.204 176.870 0.197 0.000 1.013 98 L CA -0.711 54.199 54.840 0.116 0.000 0.816 98 L CB 1.469 43.656 42.059 0.212 0.000 1.236 98 L HN 0.522 nan 8.230 nan 0.000 0.419 99 V N 4.986 124.964 119.914 0.107 0.000 2.495 99 V HA 0.472 4.592 4.120 0.000 0.000 0.298 99 V C -0.581 175.532 176.094 0.033 0.000 1.031 99 V CA -0.624 61.776 62.300 0.166 0.000 0.871 99 V CB 1.563 33.463 31.823 0.128 0.000 0.988 99 V HN 0.431 nan 8.190 nan 0.000 0.432 100 F N 2.234 122.230 119.950 0.078 0.000 2.420 100 F HA 0.695 5.222 4.527 0.000 0.000 0.342 100 F C 1.119 176.995 175.800 0.126 0.000 1.113 100 F CA -0.233 57.819 58.000 0.086 0.000 1.059 100 F CB 1.577 40.602 39.000 0.043 0.000 1.128 100 F HN 0.626 nan 8.300 nan 0.000 0.475 101 G N 0.983 109.954 108.800 0.286 0.000 2.684 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.255 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.255 101 G C 1.038 176.168 174.900 0.383 0.000 1.219 101 G CA -0.218 45.035 45.100 0.255 0.000 0.901 101 G HN 0.919 nan 8.290 nan 0.000 0.548 102 G N -1.406 107.542 108.800 0.248 0.000 2.744 102 G HA2 0.467 4.427 3.960 0.000 0.000 0.211 102 G HA3 0.467 4.427 3.960 0.000 0.000 0.211 102 G C 0.959 175.903 174.900 0.073 0.000 1.143 102 G CA 0.885 46.127 45.100 0.237 0.000 0.788 102 G HN 1.987 nan 8.290 nan 0.000 0.534 103 G N -0.942 107.786 108.800 -0.120 0.000 3.322 103 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 103 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 103 G C -0.369 174.365 174.900 -0.277 0.000 1.015 103 G CA -0.373 44.291 45.100 -0.727 0.000 0.826 103 G HN 0.455 nan 8.290 nan 0.000 0.538 104 T N 3.455 117.965 114.554 -0.072 0.000 2.743 104 T HA 0.452 4.803 4.350 0.000 0.000 0.293 104 T C 0.658 175.396 174.700 0.064 0.000 0.945 104 T CA -0.224 61.898 62.100 0.037 0.000 1.030 104 T CB 1.288 70.231 68.868 0.124 0.000 0.912 104 T HN 0.690 nan 8.240 nan 0.000 0.483 105 K N 4.344 124.762 120.400 0.029 0.000 2.248 105 K HA 0.376 4.696 4.320 0.000 0.000 0.281 105 K C -0.950 175.690 176.600 0.067 0.000 1.054 105 K CA -0.695 55.628 56.287 0.059 0.000 0.903 105 K CB 0.550 33.063 32.500 0.021 0.000 1.077 105 K HN 0.404 nan 8.250 nan 0.000 0.474 106 L N 4.069 125.359 121.223 0.111 0.000 2.296 106 L HA 0.398 4.738 4.340 0.000 0.000 0.286 106 L C -0.964 175.934 176.870 0.046 0.000 1.023 106 L CA 0.166 55.030 54.840 0.040 0.000 0.812 106 L CB 1.856 43.892 42.059 -0.038 0.000 1.223 106 L HN 0.661 nan 8.230 nan 0.000 0.421 107 T N 3.860 118.422 114.554 0.014 0.000 2.912 107 T HA 0.732 5.082 4.350 0.000 0.000 0.288 107 T C -0.570 174.128 174.700 -0.003 0.000 1.030 107 T CA -0.517 61.591 62.100 0.013 0.000 1.020 107 T CB 1.864 70.739 68.868 0.011 0.000 1.056 107 T HN 0.370 nan 8.240 nan 0.000 0.480 108 V N 2.009 121.924 119.914 0.001 0.000 3.019 108 V HA 0.556 4.676 4.120 0.000 0.000 0.317 108 V C -0.261 175.830 176.094 -0.005 0.000 1.094 108 V CA -1.054 61.242 62.300 -0.008 0.000 1.000 108 V CB 1.720 33.541 31.823 -0.005 0.000 1.060 108 V HN 0.752 nan 8.190 nan 0.000 0.443 109 L N 1.410 122.628 121.223 -0.009 0.000 2.839 109 L HA 0.465 4.805 4.340 0.000 0.000 0.259 109 L C 0.299 177.165 176.870 -0.006 0.000 1.369 109 L CA 0.038 54.874 54.840 -0.007 0.000 0.845 109 L CB 0.493 42.546 42.059 -0.009 0.000 1.181 109 L HN 0.631 nan 8.230 nan 0.000 0.529 110 E N 0.000 120.198 120.200 -0.004 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 110 E CB 0.000 29.701 29.700 0.001 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440