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 2zop_1_E DATA FIRST_RESID 2 DATA SEQUENCE RTRSQVWAQK AYEKVREAAK GEGRGEYRDX ALKLPVLVRQ AGLSQALAFV DATA SEQUENCE DSRGXEAHKA LGNDLAQVLG YRDLRELAEA AREAELLQYL RLTREVLAAA DATA SEQUENCE EWFKRFAQAL IE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.240 176.300 -0.100 0.000 0.893 2 R CA 0.000 56.051 56.100 -0.082 0.000 0.921 2 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 3 T N 0.063 114.548 114.554 -0.116 0.000 2.952 3 T HA 0.322 4.673 4.350 0.001 0.000 0.286 3 T C 1.217 175.763 174.700 -0.257 0.000 1.024 3 T CA -0.628 61.386 62.100 -0.142 0.000 1.029 3 T CB 1.391 70.208 68.868 -0.085 0.000 1.094 3 T HN 0.572 nan 8.240 nan 0.000 0.515 4 R N 1.013 121.291 120.500 -0.370 0.000 2.117 4 R HA -0.104 4.237 4.340 0.001 0.000 0.243 4 R C 2.591 178.317 176.300 -0.956 0.000 1.143 4 R CA 1.790 57.429 56.100 -0.767 0.000 0.968 4 R CB -0.629 29.129 30.300 -0.904 0.000 0.863 4 R HN 0.615 nan 8.270 nan 0.000 0.444 5 S N 0.593 116.043 115.700 -0.418 0.000 2.348 5 S HA -0.188 4.282 4.470 0.001 0.000 0.221 5 S C 1.885 176.474 174.600 -0.018 0.000 1.033 5 S CA 1.284 59.548 58.200 0.106 0.000 1.010 5 S CB 0.008 63.419 63.200 0.350 0.000 0.891 5 S HN 0.342 nan 8.310 nan 0.000 0.442 6 Q N 0.045 119.759 119.800 -0.144 0.000 2.124 6 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 6 Q C 2.271 178.102 176.000 -0.282 0.000 0.977 6 Q CA 1.593 57.235 55.803 -0.268 0.000 0.850 6 Q CB -0.298 28.335 28.738 -0.175 0.000 0.901 6 Q HN 0.448 nan 8.270 nan 0.000 0.429 7 V N -0.143 119.610 119.914 -0.268 0.000 2.295 7 V HA -0.246 3.874 4.120 0.001 0.000 0.246 7 V C 1.934 177.956 176.094 -0.119 0.000 1.049 7 V CA 1.611 63.771 62.300 -0.233 0.000 1.024 7 V CB -0.625 31.001 31.823 -0.329 0.000 0.648 7 V HN 0.506 nan 8.190 nan 0.000 0.447 8 W N 0.090 121.346 121.300 -0.073 0.000 2.363 8 W HA -0.092 4.568 4.660 0.001 0.000 0.296 8 W C 2.730 179.146 176.519 -0.172 0.000 1.212 8 W CA 1.387 58.719 57.345 -0.023 0.000 1.260 8 W CB -1.363 28.186 29.460 0.148 0.000 1.131 8 W HN 0.328 nan 8.180 nan 0.000 0.530 9 A N 0.171 122.812 122.820 -0.300 0.000 1.908 9 A HA -0.282 4.039 4.320 0.001 0.000 0.218 9 A C 2.045 179.451 177.584 -0.296 0.000 1.181 9 A CA 2.169 53.813 52.037 -0.655 0.000 0.627 9 A CB -1.090 16.969 19.000 -1.569 0.000 0.818 9 A HN 0.408 nan 8.150 nan 0.000 0.445 10 Q N -0.375 119.280 119.800 -0.241 0.000 2.079 10 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 10 Q C 2.021 177.956 176.000 -0.108 0.000 0.974 10 Q CA 1.735 57.453 55.803 -0.142 0.000 0.840 10 Q CB -0.123 28.555 28.738 -0.100 0.000 0.898 10 Q HN 0.678 nan 8.270 nan 0.000 0.430 11 K N -0.077 120.284 120.400 -0.065 0.000 2.057 11 K HA -0.123 4.197 4.320 0.001 0.000 0.207 11 K C 2.106 178.637 176.600 -0.116 0.000 1.049 11 K CA 1.112 57.381 56.287 -0.030 0.000 0.931 11 K CB -0.182 32.372 32.500 0.090 0.000 0.714 11 K HN 0.242 nan 8.250 nan 0.000 0.440 12 A N 1.004 123.691 122.820 -0.221 0.000 1.902 12 A HA -0.218 4.102 4.320 0.001 0.000 0.217 12 A C 2.062 179.391 177.584 -0.424 0.000 1.181 12 A CA 1.364 53.029 52.037 -0.621 0.000 0.623 12 A CB -0.797 17.807 19.000 -0.660 0.000 0.818 12 A HN 0.396 nan 8.150 nan 0.000 0.443 13 Y N 0.789 120.679 120.300 -0.683 0.000 2.081 13 Y HA -0.237 4.313 4.550 0.001 0.000 0.280 13 Y C 2.403 178.023 175.900 -0.467 0.000 1.163 13 Y CA 2.222 59.719 58.100 -1.005 0.000 1.135 13 Y CB -0.483 37.224 38.460 -1.255 0.000 0.970 13 Y HN 0.388 nan 8.280 nan 0.000 0.498 14 E N 0.627 120.589 120.200 -0.397 0.000 2.051 14 E HA -0.179 4.172 4.350 0.001 0.000 0.192 14 E C 2.062 178.545 176.600 -0.195 0.000 0.991 14 E CA 1.374 57.561 56.400 -0.354 0.000 0.799 14 E CB -0.082 29.486 29.700 -0.220 0.000 0.748 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 K N 0.267 120.611 120.400 -0.093 0.000 2.063 15 K HA -0.088 4.233 4.320 0.001 0.000 0.208 15 K C 2.280 178.930 176.600 0.084 0.000 1.048 15 K CA 1.005 57.328 56.287 0.061 0.000 0.928 15 K CB -0.673 31.978 32.500 0.251 0.000 0.713 15 K HN 0.108 nan 8.250 nan 0.000 0.442 16 V N 1.195 121.152 119.914 0.072 0.000 2.453 16 V HA -0.146 3.974 4.120 0.001 0.000 0.247 16 V C 2.588 178.685 176.094 0.005 0.000 1.048 16 V CA 1.444 63.837 62.300 0.154 0.000 1.049 16 V CB -0.492 31.497 31.823 0.275 0.000 0.672 16 V HN 0.318 nan 8.190 nan 0.000 0.457 17 R N 0.410 120.849 120.500 -0.103 0.000 2.081 17 R HA -0.190 4.150 4.340 0.001 0.000 0.235 17 R C 2.224 178.454 176.300 -0.117 0.000 1.131 17 R CA 1.941 57.957 56.100 -0.141 0.000 0.960 17 R CB -0.150 29.968 30.300 -0.304 0.000 0.856 17 R HN 0.617 nan 8.270 nan 0.000 0.436 18 E N -0.175 119.951 120.200 -0.123 0.000 2.072 18 E HA -0.137 4.213 4.350 0.001 0.000 0.191 18 E C 1.902 178.419 176.600 -0.137 0.000 0.985 18 E CA 1.031 57.365 56.400 -0.109 0.000 0.801 18 E CB -0.058 29.590 29.700 -0.087 0.000 0.750 18 E HN 0.471 nan 8.360 nan 0.000 0.452 19 A N 1.416 124.109 122.820 -0.211 0.000 2.014 19 A HA 0.018 4.338 4.320 0.001 0.000 0.218 19 A C 2.336 179.763 177.584 -0.261 0.000 1.163 19 A CA 1.260 53.061 52.037 -0.394 0.000 0.652 19 A CB -0.348 18.043 19.000 -1.014 0.000 0.808 19 A HN 0.264 nan 8.150 nan 0.000 0.449 20 A N -0.228 122.510 122.820 -0.137 0.000 1.933 20 A HA -0.056 4.264 4.320 0.001 0.000 0.218 20 A C 1.398 178.956 177.584 -0.044 0.000 1.175 20 A CA 1.530 53.538 52.037 -0.049 0.000 0.628 20 A CB -0.213 18.788 19.000 0.002 0.000 0.814 20 A HN 0.287 nan 8.150 nan 0.000 0.444 21 K N 0.609 120.974 120.400 -0.058 0.000 3.001 21 K HA 0.453 4.774 4.320 0.001 0.000 0.257 21 K C 0.026 176.596 176.600 -0.050 0.000 1.290 21 K CA 0.619 56.880 56.287 -0.044 0.000 1.252 21 K CB 0.138 32.613 32.500 -0.043 0.000 1.656 21 K HN 0.425 nan 8.250 nan 0.000 0.351 22 G N -0.746 108.022 108.800 -0.053 0.000 2.698 22 G HA2 0.237 4.197 3.960 0.001 0.000 0.293 22 G HA3 0.237 4.197 3.960 0.001 0.000 0.293 22 G C -1.407 173.474 174.900 -0.032 0.000 1.437 22 G CA -0.590 44.480 45.100 -0.050 0.000 0.852 22 G HN 0.032 nan 8.290 nan 0.000 0.499 23 E N -0.207 119.980 120.200 -0.021 0.000 2.354 23 E HA 0.459 4.810 4.350 0.001 0.000 0.269 23 E C 1.235 177.834 176.600 -0.001 0.000 1.036 23 E CA 1.102 57.498 56.400 -0.007 0.000 0.876 23 E CB 1.149 30.845 29.700 -0.007 0.000 1.009 23 E HN 1.629 nan 8.360 nan 0.000 0.416 24 G N 4.251 113.060 108.800 0.015 0.000 2.157 24 G HA2 -0.362 3.599 3.960 0.001 0.000 0.248 24 G HA3 -0.362 3.599 3.960 0.001 0.000 0.248 24 G C 0.969 175.912 174.900 0.072 0.000 0.979 24 G CA 0.779 45.897 45.100 0.031 0.000 0.650 24 G HN 0.641 nan 8.290 nan 0.000 0.529 25 R N 0.146 120.680 120.500 0.056 0.000 2.241 25 R HA 0.153 4.493 4.340 0.001 0.000 0.224 25 R C 2.403 178.804 176.300 0.167 0.000 1.101 25 R CA 1.728 57.881 56.100 0.088 0.000 0.995 25 R CB -0.597 29.720 30.300 0.028 0.000 0.870 25 R HN 0.515 nan 8.270 nan 0.000 0.463 26 G N 1.415 110.290 108.800 0.125 0.000 2.403 26 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 26 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 26 G C 1.097 176.095 174.900 0.163 0.000 1.154 26 G CA 0.493 45.670 45.100 0.128 0.000 0.784 26 G HN 0.461 nan 8.290 nan 0.000 0.538 27 E N -0.690 119.615 120.200 0.174 0.000 2.152 27 E HA -0.078 4.272 4.350 0.001 0.000 0.192 27 E C 2.017 178.811 176.600 0.324 0.000 0.983 27 E CA 0.492 57.036 56.400 0.241 0.000 0.818 27 E CB -0.212 29.560 29.700 0.119 0.000 0.758 27 E HN 0.556 nan 8.360 nan 0.000 0.467 28 Y N 2.203 122.593 120.300 0.151 0.000 2.145 28 Y HA -0.246 4.305 4.550 0.000 0.000 0.286 28 Y C 2.532 178.513 175.900 0.134 0.000 1.145 28 Y CA 1.959 60.146 58.100 0.146 0.000 1.148 28 Y CB 0.012 38.537 38.460 0.108 0.000 0.981 28 Y HN -0.175 nan 8.280 nan 0.000 0.507 29 R N 0.879 121.563 120.500 0.306 0.000 2.073 29 R HA -0.129 4.211 4.340 0.001 0.000 0.234 29 R C 0.552 176.904 176.300 0.087 0.000 1.134 29 R CA 1.380 57.600 56.100 0.200 0.000 0.952 29 R CB -0.560 29.858 30.300 0.197 0.000 0.850 29 R HN 0.299 nan 8.270 nan 0.000 0.433 33 L N 0.072 121.283 121.223 -0.020 0.000 2.156 33 L HA -0.006 4.335 4.340 0.001 0.000 0.208 33 L C 2.317 179.163 176.870 -0.041 0.000 1.095 33 L CA 1.845 56.677 54.840 -0.014 0.000 0.770 33 L CB -0.115 41.944 42.059 -0.001 0.000 0.914 33 L HN 0.408 nan 8.230 nan 0.000 0.439 34 K N 0.156 120.518 120.400 -0.063 0.000 2.284 34 K HA -0.049 4.271 4.320 0.001 0.000 0.198 34 K C 1.801 178.349 176.600 -0.086 0.000 1.048 34 K CA 0.524 56.765 56.287 -0.077 0.000 0.987 34 K CB -0.104 32.345 32.500 -0.086 0.000 0.800 34 K HN -0.025 nan 8.250 nan 0.000 0.486 35 L N 1.562 122.732 121.223 -0.089 0.000 1.990 35 L HA -0.060 4.280 4.340 0.001 0.000 0.213 35 L C -1.238 175.580 176.870 -0.086 0.000 1.072 35 L CA 2.002 56.787 54.840 -0.091 0.000 0.755 35 L CB -1.197 40.792 42.059 -0.116 0.000 0.889 35 L HN 0.116 nan 8.230 nan 0.000 0.432 36 P HA -0.182 nan 4.420 nan 0.000 0.216 36 P C 2.056 179.308 177.300 -0.080 0.000 1.157 36 P CA 1.820 64.874 63.100 -0.077 0.000 0.880 36 P CB -0.096 31.562 31.700 -0.071 0.000 0.791 37 V N -0.804 119.062 119.914 -0.080 0.000 2.407 37 V HA -0.222 3.898 4.120 0.001 0.000 0.248 37 V C 2.453 178.491 176.094 -0.094 0.000 1.055 37 V CA 1.569 63.820 62.300 -0.082 0.000 1.049 37 V CB -1.210 30.564 31.823 -0.081 0.000 0.662 37 V HN 0.091 nan 8.190 nan 0.000 0.455 38 L N -0.510 120.649 121.223 -0.107 0.000 2.017 38 L HA -0.148 4.193 4.340 0.001 0.000 0.208 38 L C 2.500 179.313 176.870 -0.094 0.000 1.073 38 L CA 1.243 56.008 54.840 -0.125 0.000 0.745 38 L CB -0.640 41.339 42.059 -0.135 0.000 0.894 38 L HN 0.208 nan 8.230 nan 0.000 0.432 39 V N -0.178 119.686 119.914 -0.085 0.000 2.343 39 V HA -0.269 3.852 4.120 0.001 0.000 0.247 39 V C 2.619 178.669 176.094 -0.073 0.000 1.051 39 V CA 1.707 63.958 62.300 -0.081 0.000 1.036 39 V CB -0.639 31.127 31.823 -0.096 0.000 0.654 39 V HN 0.421 nan 8.190 nan 0.000 0.451 40 R N -0.510 119.947 120.500 -0.072 0.000 2.073 40 R HA -0.097 4.243 4.340 0.001 0.000 0.229 40 R C 2.405 178.674 176.300 -0.051 0.000 1.120 40 R CA 1.128 57.192 56.100 -0.060 0.000 0.967 40 R CB -0.266 29.999 30.300 -0.059 0.000 0.862 40 R HN 0.499 nan 8.270 nan 0.000 0.436 41 Q N -0.277 119.487 119.800 -0.060 0.000 2.163 41 Q HA 0.060 4.400 4.340 0.001 0.000 0.198 41 Q C 1.764 177.732 176.000 -0.053 0.000 0.954 41 Q CA 1.437 57.206 55.803 -0.058 0.000 0.851 41 Q CB 0.179 28.873 28.738 -0.072 0.000 0.928 41 Q HN 0.290 nan 8.270 nan 0.000 0.459 42 A N -0.179 122.604 122.820 -0.061 0.000 2.140 42 A HA 0.489 4.809 4.320 0.001 0.000 0.209 42 A C 0.823 178.400 177.584 -0.011 0.000 1.181 42 A CA 0.874 52.883 52.037 -0.048 0.000 0.824 42 A CB 0.289 19.242 19.000 -0.078 0.000 0.879 42 A HN 0.347 nan 8.150 nan 0.000 0.480 43 G N -1.707 107.088 108.800 -0.009 0.000 2.629 43 G HA2 0.079 4.039 3.960 0.001 0.000 0.686 43 G HA3 0.079 4.039 3.960 0.001 0.000 0.686 43 G C 0.150 175.061 174.900 0.019 0.000 1.232 43 G CA -0.187 44.934 45.100 0.034 0.000 0.803 43 G HN 0.899 nan 8.290 nan 0.000 0.638 44 L N 1.279 122.498 121.223 -0.007 0.000 1.970 44 L HA 0.032 4.373 4.340 0.001 0.000 0.212 44 L C 2.874 179.767 176.870 0.038 0.000 1.071 44 L CA 3.405 58.205 54.840 -0.067 0.000 0.751 44 L CB -0.934 40.943 42.059 -0.302 0.000 0.889 44 L HN 0.819 nan 8.230 nan 0.000 0.432 45 S N -0.925 114.883 115.700 0.180 0.000 2.359 45 S HA -0.288 4.182 4.470 0.001 0.000 0.224 45 S C 1.911 176.554 174.600 0.072 0.000 1.035 45 S CA 1.588 59.865 58.200 0.128 0.000 1.018 45 S CB -0.368 62.915 63.200 0.139 0.000 0.876 45 S HN 0.591 nan 8.310 nan 0.000 0.448 46 Q N 0.512 120.354 119.800 0.070 0.000 2.124 46 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 46 Q C 2.141 178.182 176.000 0.068 0.000 0.977 46 Q CA 1.378 57.214 55.803 0.055 0.000 0.850 46 Q CB -0.272 28.485 28.738 0.031 0.000 0.901 46 Q HN 0.576 nan 8.270 nan 0.000 0.429 47 A N 0.191 123.035 122.820 0.039 0.000 1.929 47 A HA -0.079 4.242 4.320 0.001 0.000 0.216 47 A C 1.952 179.586 177.584 0.083 0.000 1.176 47 A CA 0.807 52.871 52.037 0.046 0.000 0.628 47 A CB -0.460 18.529 19.000 -0.019 0.000 0.816 47 A HN 0.415 nan 8.150 nan 0.000 0.444 48 L N -0.848 120.394 121.223 0.031 0.000 2.109 48 L HA -0.129 4.211 4.340 0.001 0.000 0.207 48 L C 3.038 179.919 176.870 0.018 0.000 1.086 48 L CA 0.945 55.786 54.840 0.002 0.000 0.760 48 L CB -0.543 41.495 42.059 -0.035 0.000 0.910 48 L HN 0.428 nan 8.230 nan 0.000 0.437 49 A N -0.047 122.799 122.820 0.044 0.000 1.930 49 A HA -0.245 4.075 4.320 0.001 0.000 0.217 49 A C 2.157 179.770 177.584 0.048 0.000 1.175 49 A CA 1.246 53.305 52.037 0.036 0.000 0.627 49 A CB -0.719 18.308 19.000 0.046 0.000 0.815 49 A HN 0.397 nan 8.150 nan 0.000 0.443 50 F N 0.766 120.698 119.950 -0.030 0.000 2.134 50 F HA -0.145 4.382 4.527 0.001 0.000 0.299 50 F C 2.149 177.932 175.800 -0.029 0.000 1.097 50 F CA 1.952 59.934 58.000 -0.029 0.000 1.264 50 F CB -0.300 38.676 39.000 -0.039 0.000 1.001 50 F HN 0.023 nan 8.300 nan 0.000 0.479 51 V N 0.247 120.122 119.914 -0.065 0.000 2.358 51 V HA -0.286 3.835 4.120 0.001 0.000 0.246 51 V C 1.988 177.987 176.094 -0.158 0.000 1.047 51 V CA 2.291 64.504 62.300 -0.146 0.000 1.035 51 V CB -0.730 31.075 31.823 -0.031 0.000 0.658 51 V HN 0.329 nan 8.190 nan 0.000 0.452 52 D N -0.739 119.598 120.400 -0.105 0.000 2.224 52 D HA -0.082 4.558 4.640 0.001 0.000 0.205 52 D C 2.225 178.464 176.300 -0.102 0.000 0.965 52 D CA 1.274 55.224 54.000 -0.083 0.000 0.852 52 D CB 0.168 40.937 40.800 -0.053 0.000 0.947 52 D HN 0.396 nan 8.370 nan 0.000 0.494 53 S N -0.738 114.879 115.700 -0.138 0.000 2.357 53 S HA 0.038 4.508 4.470 0.001 0.000 0.209 53 S C 1.844 176.328 174.600 -0.194 0.000 1.023 53 S CA 0.297 58.419 58.200 -0.131 0.000 0.933 53 S CB -0.128 63.017 63.200 -0.092 0.000 0.897 53 S HN 0.071 nan 8.310 nan 0.000 0.529 54 R N 2.089 122.375 120.500 -0.357 0.000 2.235 54 R HA 0.125 4.466 4.340 0.001 0.000 0.213 54 R C 1.135 177.214 176.300 -0.368 0.000 1.059 54 R CA 0.582 56.428 56.100 -0.424 0.000 0.997 54 R CB -0.940 28.901 30.300 -0.766 0.000 0.884 54 R HN 0.357 nan 8.270 nan 0.000 0.462 58 A N 1.008 123.778 122.820 -0.084 0.000 2.015 58 A HA -0.093 4.227 4.320 0.001 0.000 0.219 58 A C 1.750 179.435 177.584 0.167 0.000 1.163 58 A CA 1.742 53.825 52.037 0.077 0.000 0.646 58 A CB -0.936 18.112 19.000 0.079 0.000 0.806 58 A HN 0.455 nan 8.150 nan 0.000 0.448 59 H N -0.324 118.758 119.070 0.020 0.000 2.333 59 H HA -0.032 4.525 4.556 0.001 0.000 0.302 59 H C 1.982 177.268 175.328 -0.070 0.000 1.075 59 H CA 1.314 57.334 56.048 -0.047 0.000 1.348 59 H CB 0.028 29.755 29.762 -0.059 0.000 1.393 59 H HN 0.411 nan 8.280 nan 0.000 0.509 60 K N 0.750 121.197 120.400 0.077 0.000 2.148 60 K HA -0.058 4.262 4.320 0.001 0.000 0.204 60 K C 2.464 179.080 176.600 0.026 0.000 1.050 60 K CA 0.760 57.057 56.287 0.016 0.000 0.942 60 K CB -0.004 32.495 32.500 -0.001 0.000 0.724 60 K HN 0.204 nan 8.250 nan 0.000 0.446 61 A N 1.645 124.515 122.820 0.083 0.000 1.933 61 A HA -0.170 4.151 4.320 0.001 0.000 0.218 61 A C 2.130 179.814 177.584 0.166 0.000 1.175 61 A CA 1.205 53.334 52.037 0.152 0.000 0.628 61 A CB -0.515 18.628 19.000 0.238 0.000 0.814 61 A HN 0.261 nan 8.150 nan 0.000 0.444 62 L N 0.108 121.340 121.223 0.016 0.000 2.017 62 L HA -0.044 4.297 4.340 0.001 0.000 0.208 62 L C 2.405 179.088 176.870 -0.311 0.000 1.073 62 L CA 2.497 57.129 54.840 -0.348 0.000 0.745 62 L CB -1.075 40.612 42.059 -0.620 0.000 0.894 62 L HN 0.290 nan 8.230 nan 0.000 0.432 63 G N -0.598 108.085 108.800 -0.194 0.000 2.446 63 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 63 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 63 G C 1.436 176.269 174.900 -0.112 0.000 1.168 63 G CA 0.939 45.938 45.100 -0.168 0.000 0.771 63 G HN 0.491 nan 8.290 nan 0.000 0.551 64 N N 1.178 119.854 118.700 -0.040 0.000 2.142 64 N HA -0.077 4.663 4.740 0.001 0.000 0.186 64 N C 1.728 177.265 175.510 0.045 0.000 1.023 64 N CA 1.284 54.341 53.050 0.013 0.000 0.852 64 N CB -0.338 38.173 38.487 0.040 0.000 0.998 64 N HN 0.204 nan 8.380 nan 0.000 0.424 65 D N 0.861 121.295 120.400 0.058 0.000 2.117 65 D HA -0.107 4.533 4.640 0.001 0.000 0.197 65 D C 2.064 178.470 176.300 0.178 0.000 0.987 65 D CA 0.364 54.469 54.000 0.175 0.000 0.829 65 D CB -0.314 40.682 40.800 0.327 0.000 0.961 65 D HN 0.141 nan 8.370 nan 0.000 0.460 66 L N 0.871 121.988 121.223 -0.176 0.000 2.017 66 L HA -0.063 4.278 4.340 0.001 0.000 0.208 66 L C 2.104 179.005 176.870 0.052 0.000 1.073 66 L CA 1.978 56.713 54.840 -0.174 0.000 0.745 66 L CB -0.843 40.950 42.059 -0.444 0.000 0.894 66 L HN -0.019 nan 8.230 nan 0.000 0.432 67 A N -0.938 121.896 122.820 0.024 0.000 1.908 67 A HA -0.288 4.033 4.320 0.001 0.000 0.218 67 A C 2.204 179.930 177.584 0.236 0.000 1.181 67 A CA 2.046 54.155 52.037 0.121 0.000 0.627 67 A CB -0.699 18.341 19.000 0.067 0.000 0.818 67 A HN 0.696 nan 8.150 nan 0.000 0.445 68 Q N -0.688 119.220 119.800 0.180 0.000 2.084 68 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 68 Q C 2.089 178.202 176.000 0.188 0.000 0.978 68 Q CA 1.525 57.431 55.803 0.171 0.000 0.844 68 Q CB -0.353 28.472 28.738 0.145 0.000 0.898 68 Q HN 0.478 nan 8.270 nan 0.000 0.426 69 V N 1.020 121.077 119.914 0.239 0.000 2.490 69 V HA -0.212 3.908 4.120 0.001 0.000 0.250 69 V C 1.821 178.078 176.094 0.273 0.000 1.061 69 V CA 1.400 63.863 62.300 0.272 0.000 1.064 69 V CB -0.269 31.767 31.823 0.355 0.000 0.670 69 V HN 0.364 nan 8.190 nan 0.000 0.461 70 L N 0.081 121.428 121.223 0.208 0.000 2.612 70 L HA 0.312 4.652 4.340 0.001 0.000 0.230 70 L C 1.598 178.540 176.870 0.121 0.000 1.140 70 L CA 0.775 55.741 54.840 0.210 0.000 0.896 70 L CB -0.323 41.864 42.059 0.213 0.000 1.065 70 L HN 0.522 nan 8.230 nan 0.000 0.447 71 G N -1.243 107.599 108.800 0.071 0.000 2.141 71 G HA2 -0.299 3.662 3.960 0.001 0.000 0.242 71 G HA3 -0.299 3.662 3.960 0.001 0.000 0.242 71 G C -0.130 174.609 174.900 -0.268 0.000 0.982 71 G CA -0.383 44.653 45.100 -0.106 0.000 0.662 71 G HN 0.259 nan 8.290 nan 0.000 0.527 72 Y N -0.907 119.430 120.300 0.062 0.000 2.453 72 Y HA 0.650 5.200 4.550 0.001 0.000 0.326 72 Y C 1.638 177.562 175.900 0.040 0.000 1.186 72 Y CA -0.506 57.620 58.100 0.043 0.000 1.200 72 Y CB 0.865 39.341 38.460 0.028 0.000 1.247 72 Y HN -0.003 nan 8.280 nan 0.000 0.482 73 R N 0.330 120.947 120.500 0.195 0.000 2.066 73 R HA -0.079 4.262 4.340 0.001 0.000 0.232 73 R C -0.750 175.613 176.300 0.105 0.000 1.131 73 R CA 2.025 58.195 56.100 0.117 0.000 0.955 73 R CB -0.008 30.346 30.300 0.090 0.000 0.851 73 R HN 0.969 nan 8.270 nan 0.000 0.432 74 D N -2.574 117.889 120.400 0.104 0.000 2.713 74 D HA -0.041 4.599 4.640 0.001 0.000 0.306 74 D C 0.380 176.696 176.300 0.026 0.000 1.299 74 D CA -0.683 53.354 54.000 0.061 0.000 0.823 74 D CB 0.055 40.879 40.800 0.041 0.000 1.353 74 D HN -0.059 nan 8.370 nan 0.000 0.447 75 L N 0.263 121.482 121.223 -0.008 0.000 2.051 75 L HA -0.134 4.207 4.340 0.001 0.000 0.214 75 L C 2.076 178.913 176.870 -0.054 0.000 1.076 75 L CA 1.962 56.773 54.840 -0.048 0.000 0.758 75 L CB -0.521 41.509 42.059 -0.048 0.000 0.890 75 L HN 0.412 nan 8.230 nan 0.000 0.433 76 R N -0.234 120.250 120.500 -0.026 0.000 2.083 76 R HA -0.198 4.143 4.340 0.001 0.000 0.237 76 R C 2.247 178.533 176.300 -0.024 0.000 1.137 76 R CA 1.749 57.836 56.100 -0.022 0.000 0.951 76 R CB -0.730 29.567 30.300 -0.004 0.000 0.851 76 R HN 0.627 nan 8.270 nan 0.000 0.434 77 E N 0.421 120.623 120.200 0.004 0.000 2.077 77 E HA -0.187 4.163 4.350 0.001 0.000 0.193 77 E C 1.960 178.503 176.600 -0.095 0.000 0.989 77 E CA 0.911 57.334 56.400 0.039 0.000 0.800 77 E CB -0.025 29.767 29.700 0.154 0.000 0.746 77 E HN 0.059 nan 8.360 nan 0.000 0.452 78 L N 0.835 121.897 121.223 -0.268 0.000 2.056 78 L HA -0.062 4.279 4.340 0.001 0.000 0.207 78 L C 2.254 178.909 176.870 -0.358 0.000 1.078 78 L CA 2.162 56.601 54.840 -0.668 0.000 0.749 78 L CB -0.744 40.994 42.059 -0.536 0.000 0.901 78 L HN 0.137 nan 8.230 nan 0.000 0.433 79 A N -0.750 121.959 122.820 -0.185 0.000 1.933 79 A HA -0.246 4.074 4.320 0.001 0.000 0.218 79 A C 2.238 179.786 177.584 -0.060 0.000 1.175 79 A CA 1.709 53.687 52.037 -0.098 0.000 0.628 79 A CB -0.689 18.275 19.000 -0.060 0.000 0.814 79 A HN 0.567 nan 8.150 nan 0.000 0.444 80 E N 0.409 120.577 120.200 -0.054 0.000 2.051 80 E HA -0.069 4.282 4.350 0.001 0.000 0.192 80 E C 2.019 178.617 176.600 -0.003 0.000 0.991 80 E CA 1.722 58.114 56.400 -0.014 0.000 0.799 80 E CB -0.536 29.167 29.700 0.007 0.000 0.748 80 E HN 0.444 nan 8.360 nan 0.000 0.449 81 A N 0.899 123.702 122.820 -0.028 0.000 1.908 81 A HA -0.116 4.204 4.320 0.001 0.000 0.218 81 A C 2.473 180.078 177.584 0.036 0.000 1.181 81 A CA 2.420 54.468 52.037 0.018 0.000 0.627 81 A CB -1.161 17.838 19.000 -0.001 0.000 0.818 81 A HN 0.421 nan 8.150 nan 0.000 0.445 82 A N -0.534 122.290 122.820 0.006 0.000 1.898 82 A HA -0.151 4.170 4.320 0.001 0.000 0.216 82 A C 2.267 179.958 177.584 0.179 0.000 1.181 82 A CA 1.691 53.809 52.037 0.135 0.000 0.620 82 A CB -0.505 18.551 19.000 0.093 0.000 0.819 82 A HN 0.553 nan 8.150 nan 0.000 0.442 83 R N 0.452 120.994 120.500 0.071 0.000 2.096 83 R HA -0.175 4.166 4.340 0.001 0.000 0.235 83 R C 1.895 178.185 176.300 -0.015 0.000 1.127 83 R CA 1.817 57.923 56.100 0.010 0.000 0.968 83 R CB -0.216 30.084 30.300 -0.000 0.000 0.861 83 R HN 0.815 nan 8.270 nan 0.000 0.440 84 E N -0.302 119.907 120.200 0.016 0.000 2.474 84 E HA 0.145 4.496 4.350 0.001 0.000 0.194 84 E C -0.123 176.494 176.600 0.028 0.000 1.041 84 E CA 0.055 56.463 56.400 0.013 0.000 0.874 84 E CB 0.290 30.005 29.700 0.024 0.000 0.914 84 E HN 0.246 nan 8.360 nan 0.000 0.498 85 A N 1.819 124.677 122.820 0.064 0.000 2.462 85 A HA 0.065 4.385 4.320 0.001 0.000 0.243 85 A C 0.329 177.948 177.584 0.059 0.000 1.076 85 A CA -0.355 51.741 52.037 0.098 0.000 0.773 85 A CB 0.367 19.483 19.000 0.193 0.000 1.010 85 A HN 0.119 nan 8.150 nan 0.000 0.493 86 E N 0.552 120.788 120.200 0.061 0.000 2.397 86 E HA 0.066 4.417 4.350 0.001 0.000 0.254 86 E C 1.300 177.941 176.600 0.068 0.000 1.231 86 E CA -0.478 55.944 56.400 0.038 0.000 0.954 86 E CB 0.364 30.087 29.700 0.039 0.000 1.024 86 E HN 0.607 nan 8.360 nan 0.000 0.481 87 L N 1.404 122.654 121.223 0.046 0.000 1.963 87 L HA -0.250 4.090 4.340 0.001 0.000 0.220 87 L C 2.220 179.165 176.870 0.124 0.000 1.076 87 L CA 1.854 56.740 54.840 0.077 0.000 0.772 87 L CB -0.805 41.281 42.059 0.045 0.000 0.892 87 L HN 0.559 nan 8.230 nan 0.000 0.435 88 L N -1.297 119.978 121.223 0.087 0.000 2.079 88 L HA -0.268 4.072 4.340 0.001 0.000 0.210 88 L C 2.612 179.539 176.870 0.095 0.000 1.081 88 L CA 1.237 56.126 54.840 0.081 0.000 0.752 88 L CB -0.614 41.481 42.059 0.060 0.000 0.896 88 L HN 0.383 nan 8.230 nan 0.000 0.433 89 Q N -1.093 118.771 119.800 0.106 0.000 2.079 89 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 89 Q C 1.944 178.028 176.000 0.139 0.000 0.974 89 Q CA 1.600 57.471 55.803 0.113 0.000 0.840 89 Q CB -0.579 28.226 28.738 0.112 0.000 0.898 89 Q HN 0.440 nan 8.270 nan 0.000 0.430 90 Y N 0.605 120.920 120.300 0.024 0.000 2.145 90 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 90 Y C 1.644 177.551 175.900 0.012 0.000 1.145 90 Y CA 1.408 59.516 58.100 0.012 0.000 1.148 90 Y CB -0.192 38.271 38.460 0.004 0.000 0.981 90 Y HN 0.050 nan 8.280 nan 0.000 0.507 91 L N -0.089 121.182 121.223 0.080 0.000 2.131 91 L HA -0.221 4.119 4.340 0.001 0.000 0.210 91 L C 2.694 179.541 176.870 -0.039 0.000 1.092 91 L CA 1.742 56.576 54.840 -0.011 0.000 0.759 91 L CB -0.564 41.529 42.059 0.058 0.000 0.903 91 L HN 0.191 nan 8.230 nan 0.000 0.435 92 R N 0.444 120.948 120.500 0.006 0.000 2.073 92 R HA -0.162 4.178 4.340 0.001 0.000 0.229 92 R C 2.354 178.656 176.300 0.002 0.000 1.120 92 R CA 1.110 57.227 56.100 0.028 0.000 0.967 92 R CB -0.196 30.144 30.300 0.066 0.000 0.862 92 R HN 0.184 nan 8.270 nan 0.000 0.436 93 L N 1.091 122.297 121.223 -0.029 0.000 2.046 93 L HA -0.113 4.228 4.340 0.001 0.000 0.208 93 L C 1.958 178.735 176.870 -0.155 0.000 1.077 93 L CA 2.081 56.886 54.840 -0.059 0.000 0.747 93 L CB -0.765 41.257 42.059 -0.062 0.000 0.896 93 L HN 0.162 nan 8.230 nan 0.000 0.432 94 T N -0.371 114.027 114.554 -0.261 0.000 2.720 94 T HA -0.208 4.142 4.350 0.001 0.000 0.268 94 T C 2.003 176.607 174.700 -0.160 0.000 1.037 94 T CA 1.752 63.684 62.100 -0.280 0.000 1.144 94 T CB -0.197 68.450 68.868 -0.369 0.000 0.864 94 T HN 0.371 nan 8.240 nan 0.000 0.444 95 R N 0.668 121.108 120.500 -0.100 0.000 2.092 95 R HA -0.028 4.312 4.340 0.001 0.000 0.231 95 R C 2.543 178.822 176.300 -0.035 0.000 1.119 95 R CA 1.223 57.299 56.100 -0.041 0.000 0.970 95 R CB -0.132 30.175 30.300 0.012 0.000 0.864 95 R HN 0.545 nan 8.270 nan 0.000 0.440 96 E N 0.065 120.230 120.200 -0.059 0.000 2.072 96 E HA -0.126 4.225 4.350 0.001 0.000 0.190 96 E C 2.048 178.417 176.600 -0.386 0.000 0.982 96 E CA 1.116 57.391 56.400 -0.210 0.000 0.803 96 E CB 0.064 29.688 29.700 -0.127 0.000 0.755 96 E HN 0.062 nan 8.360 nan 0.000 0.453 97 V N 1.363 121.129 119.914 -0.247 0.000 2.343 97 V HA -0.239 3.882 4.120 0.001 0.000 0.247 97 V C 2.272 178.266 176.094 -0.167 0.000 1.051 97 V CA 1.214 63.381 62.300 -0.221 0.000 1.036 97 V CB -0.328 31.384 31.823 -0.185 0.000 0.654 97 V HN 0.207 nan 8.190 nan 0.000 0.451 98 L N 0.557 121.698 121.223 -0.137 0.000 1.989 98 L HA -0.132 4.208 4.340 0.001 0.000 0.211 98 L C 2.535 179.358 176.870 -0.078 0.000 1.071 98 L CA 2.430 57.211 54.840 -0.098 0.000 0.749 98 L CB -1.088 40.919 42.059 -0.085 0.000 0.890 98 L HN 0.270 nan 8.230 nan 0.000 0.431 99 A N -1.032 121.753 122.820 -0.057 0.000 1.902 99 A HA -0.149 4.172 4.320 0.001 0.000 0.217 99 A C 2.417 180.059 177.584 0.095 0.000 1.181 99 A CA 1.939 53.993 52.037 0.027 0.000 0.623 99 A CB -1.056 18.082 19.000 0.230 0.000 0.818 99 A HN 0.513 nan 8.150 nan 0.000 0.443 100 A N -0.222 122.590 122.820 -0.013 0.000 1.898 100 A HA 0.213 4.534 4.320 0.001 0.000 0.216 100 A C 2.513 180.298 177.584 0.335 0.000 1.181 100 A CA 1.948 54.072 52.037 0.145 0.000 0.620 100 A CB -1.049 17.833 19.000 -0.198 0.000 0.819 100 A HN 1.081 nan 8.150 nan 0.000 0.442 101 A N -0.382 122.528 122.820 0.150 0.000 1.940 101 A HA -0.173 4.147 4.320 0.001 0.000 0.219 101 A C 1.924 179.600 177.584 0.154 0.000 1.176 101 A CA 1.761 53.889 52.037 0.151 0.000 0.631 101 A CB -0.427 18.563 19.000 -0.018 0.000 0.814 101 A HN 0.465 nan 8.150 nan 0.000 0.446 102 E N -0.849 119.359 120.200 0.013 0.000 2.110 102 E HA -0.209 4.142 4.350 0.001 0.000 0.193 102 E C 1.778 178.317 176.600 -0.103 0.000 0.988 102 E CA 1.037 57.360 56.400 -0.128 0.000 0.804 102 E CB -0.363 29.143 29.700 -0.323 0.000 0.745 102 E HN 0.902 nan 8.360 nan 0.000 0.458 103 W N -0.193 121.191 121.300 0.139 0.000 2.402 103 W HA -0.088 4.572 4.660 0.000 0.000 0.286 103 W C 2.091 178.732 176.519 0.204 0.000 1.221 103 W CA 0.044 57.472 57.345 0.138 0.000 1.257 103 W CB -0.478 29.112 29.460 0.216 0.000 1.120 103 W HN 0.006 nan 8.180 nan 0.000 0.551 104 F N 0.847 121.030 119.950 0.388 0.000 2.102 104 F HA -0.192 4.336 4.527 0.002 0.000 0.298 104 F C 2.514 178.445 175.800 0.219 0.000 1.105 104 F CA 1.943 60.127 58.000 0.307 0.000 1.239 104 F CB -0.775 38.318 39.000 0.155 0.000 0.991 104 F HN -0.247 nan 8.300 nan 0.000 0.474 105 K N 0.394 120.969 120.400 0.293 0.000 2.057 105 K HA -0.191 4.130 4.320 0.001 0.000 0.207 105 K C 2.221 178.881 176.600 0.100 0.000 1.049 105 K CA 1.490 57.863 56.287 0.143 0.000 0.931 105 K CB -0.066 32.460 32.500 0.044 0.000 0.714 105 K HN 0.150 nan 8.250 nan 0.000 0.440 106 R N -0.654 119.868 120.500 0.037 0.000 2.066 106 R HA -0.084 4.257 4.340 0.001 0.000 0.232 106 R C 2.275 178.527 176.300 -0.081 0.000 1.131 106 R CA 1.696 57.743 56.100 -0.090 0.000 0.955 106 R CB -0.338 29.820 30.300 -0.235 0.000 0.851 106 R HN 0.170 nan 8.270 nan 0.000 0.432 107 F N 0.539 120.602 119.950 0.188 0.000 2.259 107 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 107 F C 2.483 178.398 175.800 0.191 0.000 1.088 107 F CA 0.932 59.044 58.000 0.187 0.000 1.358 107 F CB -0.559 38.570 39.000 0.214 0.000 1.040 107 F HN 0.050 nan 8.300 nan 0.000 0.505 108 A N -0.521 122.521 122.820 0.369 0.000 1.933 108 A HA -0.190 4.130 4.320 0.001 0.000 0.218 108 A C 2.230 179.940 177.584 0.210 0.000 1.175 108 A CA 1.338 53.563 52.037 0.313 0.000 0.628 108 A CB -0.535 18.648 19.000 0.306 0.000 0.814 108 A HN 0.296 nan 8.150 nan 0.000 0.444 109 Q N -0.837 119.054 119.800 0.152 0.000 2.119 109 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 109 Q C 2.334 178.392 176.000 0.096 0.000 0.972 109 Q CA 1.539 57.399 55.803 0.094 0.000 0.847 109 Q CB -0.379 28.385 28.738 0.043 0.000 0.903 109 Q HN 0.671 nan 8.270 nan 0.000 0.433 110 A N -0.094 122.797 122.820 0.119 0.000 2.021 110 A HA 0.038 4.358 4.320 0.001 0.000 0.216 110 A C 1.834 179.518 177.584 0.167 0.000 1.163 110 A CA 0.551 52.664 52.037 0.127 0.000 0.676 110 A CB -0.029 19.047 19.000 0.128 0.000 0.818 110 A HN 0.285 nan 8.150 nan 0.000 0.453 111 L N -0.933 120.416 121.223 0.210 0.000 2.664 111 L HA 0.413 4.753 4.340 0.001 0.000 0.233 111 L C -0.348 176.606 176.870 0.141 0.000 1.113 111 L CA 0.074 55.025 54.840 0.186 0.000 0.896 111 L CB 0.224 42.420 42.059 0.228 0.000 1.163 111 L HN 0.144 nan 8.230 nan 0.000 0.497 112 I N 0.607 121.264 120.570 0.145 0.000 2.418 112 I HA 0.343 4.513 4.170 0.001 0.000 0.287 112 I C -0.136 176.042 176.117 0.101 0.000 1.008 112 I CA -0.399 60.975 61.300 0.123 0.000 1.104 112 I CB 1.829 39.925 38.000 0.161 0.000 1.264 112 I HN 0.118 nan 8.210 nan 0.000 0.438 113 E N 0.000 120.247 120.200 0.079 0.000 2.725 113 E HA 0.000 4.350 4.350 0.001 0.000 0.291 113 E CA 0.000 56.439 56.400 0.064 0.000 0.976 113 E CB 0.000 29.740 29.700 0.067 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440