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 3b83_1_E DATA FIRST_RESID 0 DATA SEQUENCE MLQPPFNIKV TNITLTTAVV TWQPPILPIE GILVTFGRKN DPSDETTVDL DATA SEQUENCE TSSITSLTLT NLEPNTTYEI RIVARNGQQY SPPVSTTFTT GSLEHHHHH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.323 176.300 0.038 0.000 1.140 0 M CA 0.000 55.318 55.300 0.030 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 L N 3.055 124.307 121.223 0.047 0.000 2.436 1 L HA 0.545 4.885 4.340 -0.001 0.000 0.268 1 L C -0.982 175.922 176.870 0.056 0.000 0.974 1 L CA -0.106 54.766 54.840 0.054 0.000 0.826 1 L CB 2.324 44.423 42.059 0.067 0.000 1.291 1 L HN 0.709 nan 8.230 nan 0.000 0.406 2 Q N 5.613 125.446 119.800 0.056 0.000 2.330 2 Q HA 0.234 4.574 4.340 -0.001 0.000 0.279 2 Q C -2.271 173.784 176.000 0.091 0.000 1.024 2 Q CA -1.066 54.776 55.803 0.065 0.000 0.900 2 Q CB 0.636 29.413 28.738 0.065 0.000 1.221 2 Q HN 0.422 nan 8.270 nan 0.000 0.396 3 P HA 0.376 nan 4.420 nan 0.000 0.280 3 P C -2.648 174.776 177.300 0.206 0.000 1.272 3 P CA -1.906 61.262 63.100 0.114 0.000 0.819 3 P CB 0.513 32.268 31.700 0.091 0.000 1.122 4 P HA 0.268 nan 4.420 nan 0.000 0.273 4 P C -0.698 176.771 177.300 0.281 0.000 1.250 4 P CA 0.292 63.488 63.100 0.160 0.000 0.793 4 P CB 0.164 31.866 31.700 0.003 0.000 1.011 5 F N -2.892 117.136 119.950 0.131 0.000 2.923 5 F HA 0.552 5.079 4.527 -0.001 0.000 0.323 5 F C -0.442 175.434 175.800 0.127 0.000 1.189 5 F CA -1.285 56.776 58.000 0.102 0.000 0.930 5 F CB 0.030 39.072 39.000 0.069 0.000 1.414 5 F HN 0.112 nan 8.300 nan 0.000 0.496 6 N N 0.967 119.869 118.700 0.336 0.000 2.725 6 N HA -0.234 4.506 4.740 -0.001 0.000 0.251 6 N C -0.484 175.099 175.510 0.122 0.000 1.031 6 N CA 0.917 54.084 53.050 0.195 0.000 0.720 6 N CB -1.153 37.430 38.487 0.159 0.000 0.930 6 N HN 0.834 nan 8.380 nan 0.000 0.543 7 I N -0.252 120.407 120.570 0.148 0.000 2.752 7 I HA 0.013 4.182 4.170 -0.001 0.000 0.287 7 I C 0.534 176.718 176.117 0.112 0.000 1.188 7 I CA 0.467 61.862 61.300 0.158 0.000 1.427 7 I CB 0.401 38.481 38.000 0.133 0.000 1.365 7 I HN 0.107 nan 8.210 nan 0.000 0.585 8 K N 5.984 126.442 120.400 0.097 0.000 2.581 8 K HA 0.429 4.749 4.320 -0.001 0.000 0.249 8 K C -1.658 174.943 176.600 0.001 0.000 0.966 8 K CA -0.637 55.676 56.287 0.042 0.000 0.811 8 K CB 1.845 34.355 32.500 0.016 0.000 1.223 8 K HN 0.407 nan 8.250 nan 0.000 0.438 9 V N 2.665 122.558 119.914 -0.035 0.000 2.509 9 V HA 0.509 4.629 4.120 -0.001 0.000 0.284 9 V C 0.104 176.107 176.094 -0.152 0.000 1.047 9 V CA -0.245 61.959 62.300 -0.159 0.000 0.952 9 V CB 1.647 33.295 31.823 -0.291 0.000 0.988 9 V HN 0.835 nan 8.190 nan 0.000 0.469 10 T N 2.681 117.123 114.554 -0.187 0.000 2.864 10 T HA 0.372 4.722 4.350 -0.001 0.000 0.299 10 T C -0.065 174.546 174.700 -0.148 0.000 1.166 10 T CA -0.560 61.460 62.100 -0.133 0.000 1.007 10 T CB 1.103 69.914 68.868 -0.095 0.000 1.219 10 T HN 0.784 nan 8.240 nan 0.000 0.506 11 N N 1.569 120.209 118.700 -0.100 0.000 2.714 11 N HA -0.142 4.597 4.740 -0.001 0.000 0.252 11 N C -0.391 175.060 175.510 -0.098 0.000 1.014 11 N CA 0.420 53.419 53.050 -0.084 0.000 0.735 11 N CB -0.947 37.492 38.487 -0.080 0.000 0.924 11 N HN 0.543 nan 8.380 nan 0.000 0.540 12 I N 0.715 121.227 120.570 -0.098 0.000 2.556 12 I HA 0.038 4.208 4.170 -0.001 0.000 0.284 12 I C 1.601 177.714 176.117 -0.007 0.000 1.114 12 I CA 0.239 61.492 61.300 -0.078 0.000 1.418 12 I CB 0.819 38.795 38.000 -0.039 0.000 1.394 12 I HN 0.233 nan 8.210 nan 0.000 0.552 13 T N 3.220 117.782 114.554 0.013 0.000 2.598 13 T HA 0.368 4.718 4.350 -0.001 0.000 0.254 13 T C 0.973 175.716 174.700 0.071 0.000 0.889 13 T CA -0.821 61.299 62.100 0.033 0.000 1.091 13 T CB 0.785 69.662 68.868 0.016 0.000 1.437 13 T HN 0.243 nan 8.240 nan 0.000 0.542 14 L N 1.263 122.528 121.223 0.070 0.000 2.156 14 L HA 0.117 4.457 4.340 -0.001 0.000 0.208 14 L C 2.312 179.244 176.870 0.104 0.000 1.095 14 L CA 2.313 57.208 54.840 0.093 0.000 0.770 14 L CB -1.464 40.648 42.059 0.087 0.000 0.914 14 L HN 1.066 nan 8.230 nan 0.000 0.439 15 T N -5.412 109.187 114.554 0.074 0.000 3.144 15 T HA 0.136 4.486 4.350 -0.001 0.000 0.290 15 T C 0.515 175.225 174.700 0.016 0.000 0.966 15 T CA 0.186 62.323 62.100 0.061 0.000 0.907 15 T CB 0.184 69.085 68.868 0.054 0.000 1.152 15 T HN 0.234 nan 8.240 nan 0.000 0.532 16 T N -0.625 113.931 114.554 0.004 0.000 2.896 16 T HA 0.843 5.193 4.350 -0.001 0.000 0.297 16 T C -1.286 173.361 174.700 -0.088 0.000 1.108 16 T CA -0.477 61.594 62.100 -0.049 0.000 1.004 16 T CB 1.965 70.803 68.868 -0.050 0.000 1.159 16 T HN 0.747 nan 8.240 nan 0.000 0.499 17 A N 1.391 124.110 122.820 -0.167 0.000 2.549 17 A HA 0.731 5.051 4.320 -0.001 0.000 0.297 17 A C -1.144 176.283 177.584 -0.263 0.000 1.061 17 A CA -0.791 51.063 52.037 -0.305 0.000 0.690 17 A CB 1.904 20.518 19.000 -0.643 0.000 1.287 17 A HN 1.004 nan 8.150 nan 0.000 0.402 18 V N 2.133 121.899 119.914 -0.246 0.000 2.370 18 V HA 0.485 4.604 4.120 -0.001 0.000 0.283 18 V C -0.279 175.718 176.094 -0.162 0.000 1.023 18 V CA -0.425 61.772 62.300 -0.172 0.000 0.857 18 V CB 1.305 33.049 31.823 -0.131 0.000 0.985 18 V HN 0.667 nan 8.190 nan 0.000 0.443 19 V N 4.139 124.001 119.914 -0.087 0.000 2.435 19 V HA 0.781 4.901 4.120 -0.001 0.000 0.290 19 V C 0.142 176.301 176.094 0.108 0.000 1.030 19 V CA -0.283 62.034 62.300 0.028 0.000 0.881 19 V CB 1.764 33.649 31.823 0.103 0.000 0.983 19 V HN 0.970 nan 8.190 nan 0.000 0.445 20 T N 3.796 118.416 114.554 0.110 0.000 2.956 20 T HA 0.747 5.096 4.350 -0.001 0.000 0.312 20 T C -1.409 173.330 174.700 0.065 0.000 1.151 20 T CA -0.499 61.546 62.100 -0.092 0.000 1.024 20 T CB 1.655 70.394 68.868 -0.215 0.000 1.140 20 T HN 0.985 nan 8.240 nan 0.000 0.473 21 W N 2.145 123.380 121.300 -0.109 0.000 3.003 21 W HA 0.793 5.453 4.660 -0.000 0.000 0.362 21 W C -1.544 174.837 176.519 -0.231 0.000 1.213 21 W CA -1.146 56.110 57.345 -0.148 0.000 1.157 21 W CB 0.921 30.308 29.460 -0.120 0.000 1.493 21 W HN 0.748 nan 8.180 nan 0.000 0.589 22 Q N 1.858 121.548 119.800 -0.185 0.000 2.333 22 Q HA 0.557 4.896 4.340 -0.001 0.000 0.268 22 Q C -2.576 173.229 176.000 -0.325 0.000 1.007 22 Q CA -2.300 53.207 55.803 -0.495 0.000 0.810 22 Q CB 2.197 30.299 28.738 -1.058 0.000 1.264 22 Q HN 0.094 nan 8.270 nan 0.000 0.452 23 P HA 0.190 nan 4.420 nan 0.000 0.272 23 P C -2.547 174.794 177.300 0.068 0.000 1.230 23 P CA -1.048 62.095 63.100 0.072 0.000 0.788 23 P CB 0.165 31.918 31.700 0.088 0.000 0.949 24 P HA 0.044 nan 4.420 nan 0.000 0.269 24 P C 0.808 178.236 177.300 0.213 0.000 1.215 24 P CA -0.065 63.198 63.100 0.272 0.000 0.780 24 P CB 0.287 32.095 31.700 0.179 0.000 0.898 25 I N 2.026 122.732 120.570 0.228 0.000 2.315 25 I HA -0.100 4.070 4.170 -0.001 0.000 0.248 25 I C 0.731 176.904 176.117 0.094 0.000 1.117 25 I CA 1.019 62.409 61.300 0.150 0.000 1.404 25 I CB -0.536 37.540 38.000 0.126 0.000 1.071 25 I HN 0.207 nan 8.210 nan 0.000 0.419 26 L N 1.961 123.235 121.223 0.084 0.000 2.439 26 L HA 0.186 4.526 4.340 -0.001 0.000 0.269 26 L C -1.913 174.993 176.870 0.059 0.000 1.179 26 L CA -1.718 53.158 54.840 0.061 0.000 0.828 26 L CB -0.569 41.523 42.059 0.054 0.000 1.106 26 L HN -0.021 nan 8.230 nan 0.000 0.467 27 P HA 0.131 nan 4.420 nan 0.000 0.265 27 P C -0.851 176.475 177.300 0.044 0.000 1.193 27 P CA 0.194 63.320 63.100 0.042 0.000 0.765 27 P CB 0.418 32.138 31.700 0.033 0.000 0.823 28 I N -1.589 119.008 120.570 0.044 0.000 2.969 28 I HA 0.429 4.599 4.170 -0.001 0.000 0.307 28 I C 0.420 176.560 176.117 0.037 0.000 1.149 28 I CA -0.927 60.399 61.300 0.043 0.000 1.008 28 I CB 2.746 40.774 38.000 0.046 0.000 1.232 28 I HN 0.160 nan 8.210 nan 0.000 0.435 29 E N 2.165 122.386 120.200 0.036 0.000 2.385 29 E HA 0.325 4.675 4.350 -0.001 0.000 0.194 29 E C 0.592 177.208 176.600 0.026 0.000 1.013 29 E CA 0.327 56.746 56.400 0.032 0.000 0.866 29 E CB 0.551 30.274 29.700 0.037 0.000 0.832 29 E HN 0.887 nan 8.360 nan 0.000 0.500 30 G N 0.339 109.149 108.800 0.016 0.000 2.466 30 G HA2 0.475 4.435 3.960 -0.001 0.000 0.291 30 G HA3 0.475 4.435 3.960 -0.001 0.000 0.291 30 G C -1.726 173.154 174.900 -0.033 0.000 1.460 30 G CA -0.866 44.234 45.100 -0.000 0.000 0.791 30 G HN -0.017 nan 8.290 nan 0.000 0.505 31 I N 0.564 121.110 120.570 -0.040 0.000 2.466 31 I HA 0.418 4.588 4.170 -0.001 0.000 0.289 31 I C -0.604 175.414 176.117 -0.165 0.000 1.026 31 I CA -0.714 60.525 61.300 -0.101 0.000 1.078 31 I CB 2.051 40.041 38.000 -0.016 0.000 1.249 31 I HN 0.184 nan 8.210 nan 0.000 0.429 32 L N 7.023 128.093 121.223 -0.255 0.000 2.287 32 L HA 0.560 4.899 4.340 -0.001 0.000 0.287 32 L C -0.692 176.022 176.870 -0.259 0.000 1.022 32 L CA -0.832 53.861 54.840 -0.246 0.000 0.814 32 L CB 1.725 43.585 42.059 -0.331 0.000 1.217 32 L HN 0.245 nan 8.230 nan 0.000 0.420 33 V N 2.204 122.002 119.914 -0.194 0.000 2.417 33 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 33 V C 0.038 176.127 176.094 -0.009 0.000 1.024 33 V CA -0.356 61.842 62.300 -0.170 0.000 0.861 33 V CB 1.911 33.621 31.823 -0.189 0.000 0.985 33 V HN 0.751 nan 8.190 nan 0.000 0.436 34 T N 6.112 120.671 114.554 0.008 0.000 2.824 34 T HA 0.798 5.148 4.350 -0.001 0.000 0.282 34 T C -0.729 174.050 174.700 0.132 0.000 0.993 34 T CA -0.265 61.834 62.100 -0.001 0.000 0.967 34 T CB 1.069 69.909 68.868 -0.047 0.000 0.960 34 T HN 0.569 nan 8.240 nan 0.000 0.441 35 F N -0.413 119.547 119.950 0.017 0.000 2.645 35 F HA 0.960 5.486 4.527 -0.001 0.000 0.310 35 F C -0.044 175.809 175.800 0.088 0.000 1.102 35 F CA -0.959 57.078 58.000 0.063 0.000 0.952 35 F CB 1.399 40.443 39.000 0.072 0.000 1.326 35 F HN 0.945 nan 8.300 nan 0.000 0.456 36 G N 0.776 109.767 108.800 0.317 0.000 2.320 36 G HA2 0.321 4.281 3.960 -0.001 0.000 0.297 36 G HA3 0.321 4.281 3.960 -0.001 0.000 0.297 36 G C -1.973 173.074 174.900 0.245 0.000 1.344 36 G CA -1.516 43.737 45.100 0.255 0.000 0.851 36 G HN 0.816 nan 8.290 nan 0.000 0.567 37 R N 0.297 120.819 120.500 0.036 0.000 2.570 37 R HA 0.157 4.497 4.340 -0.001 0.000 0.277 37 R C 1.500 177.710 176.300 -0.151 0.000 1.039 37 R CA 0.160 56.094 56.100 -0.275 0.000 1.065 37 R CB 0.966 31.103 30.300 -0.272 0.000 0.964 37 R HN 0.618 nan 8.270 nan 0.000 0.428 38 K N 2.044 122.332 120.400 -0.186 0.000 2.211 38 K HA -0.138 4.181 4.320 -0.001 0.000 0.203 38 K C 0.793 177.335 176.600 -0.096 0.000 1.050 38 K CA 0.990 57.214 56.287 -0.104 0.000 0.945 38 K CB 0.144 32.580 32.500 -0.106 0.000 0.732 38 K HN 0.401 nan 8.250 nan 0.000 0.451 39 N N 1.839 120.460 118.700 -0.133 0.000 2.509 39 N HA -0.059 4.681 4.740 -0.001 0.000 0.239 39 N C -1.330 174.130 175.510 -0.083 0.000 1.215 39 N CA 0.601 53.588 53.050 -0.105 0.000 0.882 39 N CB 0.061 38.472 38.487 -0.127 0.000 1.189 39 N HN 0.217 nan 8.380 nan 0.000 0.490 40 D N -1.175 119.184 120.400 -0.068 0.000 2.342 40 D HA 0.057 4.697 4.640 -0.001 0.000 0.154 40 D C -2.421 173.855 176.300 -0.041 0.000 1.159 40 D CA -0.597 53.372 54.000 -0.050 0.000 1.206 40 D CB 0.810 41.579 40.800 -0.051 0.000 1.872 40 D HN -0.062 nan 8.370 nan 0.000 0.617 41 P HA -0.029 nan 4.420 nan 0.000 0.222 41 P C 1.229 178.510 177.300 -0.033 0.000 1.147 41 P CA 0.743 63.825 63.100 -0.030 0.000 0.790 41 P CB 0.492 32.178 31.700 -0.024 0.000 0.780 42 S N -0.498 115.183 115.700 -0.031 0.000 2.355 42 S HA -0.142 4.328 4.470 -0.001 0.000 0.222 42 S C 1.048 175.626 174.600 -0.038 0.000 1.031 42 S CA 0.999 59.181 58.200 -0.031 0.000 0.993 42 S CB -1.099 62.086 63.200 -0.025 0.000 0.859 42 S HN 0.246 nan 8.310 nan 0.000 0.453 43 D N 2.286 122.665 120.400 -0.034 0.000 2.541 43 D HA 0.117 4.757 4.640 -0.001 0.000 0.231 43 D C -0.299 175.967 176.300 -0.057 0.000 1.163 43 D CA 0.353 54.334 54.000 -0.031 0.000 1.077 43 D CB -0.275 40.520 40.800 -0.008 0.000 1.110 43 D HN 0.266 nan 8.370 nan 0.000 0.499 44 E N 1.080 121.220 120.200 -0.100 0.000 2.314 44 E HA 0.430 4.780 4.350 -0.001 0.000 0.272 44 E C -1.061 175.377 176.600 -0.270 0.000 0.884 44 E CA -0.914 55.381 56.400 -0.175 0.000 0.753 44 E CB 1.888 31.517 29.700 -0.118 0.000 1.213 44 E HN 0.155 nan 8.360 nan 0.000 0.432 45 T N 1.460 115.704 114.554 -0.517 0.000 2.848 45 T HA 0.461 4.810 4.350 -0.001 0.000 0.285 45 T C -0.801 173.616 174.700 -0.472 0.000 0.995 45 T CA -0.647 61.118 62.100 -0.557 0.000 0.970 45 T CB 1.709 70.051 68.868 -0.875 0.000 0.976 45 T HN 0.244 nan 8.240 nan 0.000 0.441 46 T N 2.715 117.139 114.554 -0.216 0.000 2.847 46 T HA 0.580 4.929 4.350 -0.001 0.000 0.291 46 T C 0.073 174.750 174.700 -0.039 0.000 0.998 46 T CA -0.691 61.343 62.100 -0.110 0.000 0.967 46 T CB 0.973 69.794 68.868 -0.079 0.000 0.954 46 T HN 0.616 nan 8.240 nan 0.000 0.441 47 V N 0.570 120.491 119.914 0.012 0.000 2.630 47 V HA 0.753 4.873 4.120 -0.001 0.000 0.305 47 V C -0.560 175.530 176.094 -0.006 0.000 1.046 47 V CA -0.977 61.343 62.300 0.033 0.000 0.934 47 V CB 1.859 33.742 31.823 0.100 0.000 1.003 47 V HN 0.708 nan 8.190 nan 0.000 0.451 48 D N 3.358 123.758 120.400 0.000 0.000 2.373 48 D HA 0.579 5.219 4.640 -0.001 0.000 0.227 48 D C -0.550 175.758 176.300 0.013 0.000 1.091 48 D CA -0.078 53.914 54.000 -0.014 0.000 0.840 48 D CB 0.810 41.606 40.800 -0.006 0.000 1.060 48 D HN 0.692 nan 8.370 nan 0.000 0.502 49 L N 1.977 123.210 121.223 0.018 0.000 2.313 49 L HA 0.536 4.876 4.340 -0.001 0.000 0.268 49 L C 0.920 177.826 176.870 0.061 0.000 1.010 49 L CA -1.060 53.817 54.840 0.061 0.000 0.814 49 L CB 1.852 43.988 42.059 0.128 0.000 1.304 49 L HN 0.209 nan 8.230 nan 0.000 0.441 50 T N -0.625 113.969 114.554 0.067 0.000 2.813 50 T HA 0.030 4.379 4.350 -0.001 0.000 0.297 50 T C 1.140 175.891 174.700 0.085 0.000 1.036 50 T CA -0.105 62.028 62.100 0.056 0.000 1.044 50 T CB 1.076 69.969 68.868 0.042 0.000 0.993 50 T HN 0.829 nan 8.240 nan 0.000 0.535 51 S N -0.066 115.677 115.700 0.072 0.000 2.562 51 S HA -0.038 4.432 4.470 -0.001 0.000 0.221 51 S C 1.753 176.388 174.600 0.059 0.000 0.975 51 S CA 0.374 58.630 58.200 0.094 0.000 0.918 51 S CB -0.329 62.914 63.200 0.072 0.000 0.772 51 S HN 0.696 nan 8.310 nan 0.000 0.531 52 S N 0.615 116.334 115.700 0.032 0.000 2.634 52 S HA 0.383 4.853 4.470 -0.001 0.000 0.221 52 S C 0.229 174.809 174.600 -0.034 0.000 0.952 52 S CA -0.626 57.569 58.200 -0.009 0.000 0.930 52 S CB -0.630 62.565 63.200 -0.008 0.000 0.780 52 S HN 0.532 nan 8.310 nan 0.000 0.498 53 I N 2.646 123.215 120.570 -0.003 0.000 2.339 53 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 53 I C 0.866 176.871 176.117 -0.187 0.000 0.994 53 I CA -0.420 60.856 61.300 -0.041 0.000 1.191 53 I CB 1.970 40.010 38.000 0.067 0.000 1.343 53 I HN 0.286 nan 8.210 nan 0.000 0.458 54 T N -0.011 114.258 114.554 -0.475 0.000 3.084 54 T HA 0.217 4.566 4.350 -0.001 0.000 0.270 54 T C 0.306 174.164 174.700 -1.404 0.000 1.008 54 T CA -0.368 61.074 62.100 -1.097 0.000 0.900 54 T CB 0.266 68.686 68.868 -0.747 0.000 1.084 54 T HN 0.407 nan 8.240 nan 0.000 0.538 55 S N 0.242 115.464 115.700 -0.795 0.000 2.533 55 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 55 S C -1.826 172.704 174.600 -0.116 0.000 1.143 55 S CA -0.799 57.121 58.200 -0.466 0.000 0.891 55 S CB 1.186 64.197 63.200 -0.315 0.000 1.105 55 S HN 0.394 nan 8.310 nan 0.000 0.468 56 L N 2.942 124.187 121.223 0.038 0.000 2.408 56 L HA 0.569 4.909 4.340 -0.001 0.000 0.268 56 L C -0.603 176.239 176.870 -0.047 0.000 0.986 56 L CA -0.694 54.171 54.840 0.041 0.000 0.820 56 L CB 2.587 44.712 42.059 0.109 0.000 1.303 56 L HN 0.596 nan 8.230 nan 0.000 0.411 57 T N 4.037 118.544 114.554 -0.078 0.000 2.758 57 T HA 0.522 4.872 4.350 -0.001 0.000 0.285 57 T C -0.171 174.443 174.700 -0.143 0.000 0.981 57 T CA -0.377 61.658 62.100 -0.108 0.000 0.965 57 T CB 0.867 69.683 68.868 -0.086 0.000 0.927 57 T HN 0.255 nan 8.240 nan 0.000 0.448 58 L N 4.373 125.478 121.223 -0.197 0.000 2.264 58 L HA 0.523 4.863 4.340 -0.001 0.000 0.289 58 L C 1.084 177.857 176.870 -0.162 0.000 1.044 58 L CA -0.615 54.073 54.840 -0.252 0.000 0.807 58 L CB 0.971 42.802 42.059 -0.380 0.000 1.192 58 L HN 0.733 nan 8.230 nan 0.000 0.425 59 T N -1.034 113.450 114.554 -0.116 0.000 2.905 59 T HA 0.370 4.719 4.350 -0.001 0.000 0.283 59 T C 0.371 175.048 174.700 -0.038 0.000 1.031 59 T CA -0.763 61.298 62.100 -0.063 0.000 1.002 59 T CB 1.371 70.216 68.868 -0.037 0.000 1.200 59 T HN 0.556 nan 8.240 nan 0.000 0.560 60 N N -0.433 118.264 118.700 -0.006 0.000 2.738 60 N HA -0.133 4.607 4.740 -0.001 0.000 0.249 60 N C -0.987 174.543 175.510 0.033 0.000 1.047 60 N CA 0.373 53.436 53.050 0.023 0.000 0.707 60 N CB -1.827 36.681 38.487 0.035 0.000 0.937 60 N HN 0.689 nan 8.380 nan 0.000 0.545 61 L N -0.182 121.049 121.223 0.013 0.000 2.344 61 L HA 0.424 4.764 4.340 -0.001 0.000 0.272 61 L C 0.987 177.948 176.870 0.150 0.000 1.035 61 L CA -0.844 54.007 54.840 0.018 0.000 0.807 61 L CB 1.339 43.301 42.059 -0.161 0.000 1.237 61 L HN 0.267 nan 8.230 nan 0.000 0.442 62 E N 2.231 122.605 120.200 0.290 0.000 2.331 62 E HA 0.262 4.612 4.350 -0.001 0.000 0.272 62 E C -2.362 174.369 176.600 0.217 0.000 1.036 62 E CA -1.775 54.755 56.400 0.215 0.000 0.864 62 E CB 1.294 31.103 29.700 0.181 0.000 1.035 62 E HN 0.236 nan 8.360 nan 0.000 0.408 63 P HA -0.029 nan 4.420 nan 0.000 0.269 63 P C -0.466 176.909 177.300 0.124 0.000 1.215 63 P CA 0.058 63.245 63.100 0.145 0.000 0.780 63 P CB 0.384 32.166 31.700 0.136 0.000 0.898 64 N N -0.542 118.227 118.700 0.114 0.000 2.696 64 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 64 N C -0.867 174.666 175.510 0.039 0.000 1.090 64 N CA 1.050 54.145 53.050 0.076 0.000 0.716 64 N CB -0.932 37.588 38.487 0.056 0.000 1.020 64 N HN 0.373 nan 8.380 nan 0.000 0.548 65 T N 0.075 114.661 114.554 0.053 0.000 2.925 65 T HA 0.395 4.744 4.350 -0.001 0.000 0.285 65 T C 0.139 174.719 174.700 -0.199 0.000 1.021 65 T CA -0.250 61.785 62.100 -0.108 0.000 1.042 65 T CB 1.801 70.559 68.868 -0.184 0.000 1.037 65 T HN -0.019 nan 8.240 nan 0.000 0.481 66 T N 2.912 117.249 114.554 -0.361 0.000 2.749 66 T HA 0.526 4.876 4.350 -0.001 0.000 0.287 66 T C -1.057 173.293 174.700 -0.583 0.000 0.970 66 T CA -0.263 61.630 62.100 -0.345 0.000 0.980 66 T CB 0.063 68.810 68.868 -0.201 0.000 0.924 66 T HN 0.382 nan 8.240 nan 0.000 0.456 67 Y N 1.152 121.123 120.300 -0.549 0.000 2.549 67 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 67 Y C 0.499 176.183 175.900 -0.360 0.000 1.053 67 Y CA -1.180 56.618 58.100 -0.504 0.000 1.105 67 Y CB 1.616 39.645 38.460 -0.717 0.000 1.258 67 Y HN 0.533 nan 8.280 nan 0.000 0.478 68 E N 1.802 122.033 120.200 0.051 0.000 2.266 68 E HA 0.651 5.001 4.350 -0.001 0.000 0.268 68 E C -1.790 174.921 176.600 0.185 0.000 0.879 68 E CA -0.589 55.867 56.400 0.094 0.000 0.762 68 E CB 1.633 31.361 29.700 0.046 0.000 1.199 68 E HN 0.613 nan 8.360 nan 0.000 0.422 69 I N 3.307 123.991 120.570 0.190 0.000 2.498 69 I HA 0.462 4.632 4.170 -0.001 0.000 0.290 69 I C -0.485 175.685 176.117 0.088 0.000 1.032 69 I CA -0.766 60.642 61.300 0.181 0.000 1.073 69 I CB 1.955 40.078 38.000 0.204 0.000 1.251 69 I HN 0.348 nan 8.210 nan 0.000 0.426 70 R N 6.533 127.058 120.500 0.042 0.000 2.534 70 R HA 0.747 5.086 4.340 -0.001 0.000 0.301 70 R C -1.181 175.062 176.300 -0.095 0.000 0.961 70 R CA -0.665 55.427 56.100 -0.013 0.000 0.871 70 R CB 2.373 32.667 30.300 -0.011 0.000 1.170 70 R HN 0.518 nan 8.270 nan 0.000 0.446 71 I N 3.122 123.604 120.570 -0.146 0.000 2.447 71 I HA 0.402 4.572 4.170 -0.001 0.000 0.287 71 I C -0.716 175.271 176.117 -0.217 0.000 1.023 71 I CA -1.035 60.089 61.300 -0.294 0.000 1.083 71 I CB 2.077 39.786 38.000 -0.486 0.000 1.245 71 I HN 0.244 nan 8.210 nan 0.000 0.434 72 V N 4.557 124.328 119.914 -0.239 0.000 2.914 72 V HA 0.761 4.881 4.120 -0.001 0.000 0.314 72 V C -0.011 175.955 176.094 -0.214 0.000 1.084 72 V CA -0.600 61.587 62.300 -0.188 0.000 0.963 72 V CB 2.096 33.792 31.823 -0.212 0.000 1.025 72 V HN 0.812 nan 8.190 nan 0.000 0.432 73 A N 3.774 126.517 122.820 -0.128 0.000 2.325 73 A HA 0.953 5.272 4.320 -0.001 0.000 0.333 73 A C -0.313 177.216 177.584 -0.091 0.000 1.155 73 A CA -0.727 51.255 52.037 -0.092 0.000 0.814 73 A CB 1.104 20.101 19.000 -0.005 0.000 1.206 73 A HN 0.973 nan 8.150 nan 0.000 0.482 74 R N 1.062 121.518 120.500 -0.073 0.000 2.628 74 R HA 0.740 5.080 4.340 -0.001 0.000 0.288 74 R C -1.518 174.819 176.300 0.061 0.000 0.980 74 R CA -0.685 55.428 56.100 0.022 0.000 0.891 74 R CB 1.480 31.759 30.300 -0.035 0.000 1.188 74 R HN 0.582 nan 8.270 nan 0.000 0.450 75 N N 1.225 119.983 118.700 0.098 0.000 2.371 75 N HA 0.458 5.197 4.740 -0.001 0.000 0.280 75 N C 0.114 175.668 175.510 0.074 0.000 1.084 75 N CA 0.840 53.934 53.050 0.072 0.000 0.892 75 N CB 2.199 40.721 38.487 0.058 0.000 1.653 75 N HN 0.936 nan 8.380 nan 0.000 0.480 76 G N 1.987 110.822 108.800 0.059 0.000 2.601 76 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.306 76 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.306 76 G C -0.199 174.734 174.900 0.054 0.000 1.172 76 G CA 0.470 45.598 45.100 0.047 0.000 0.966 76 G HN 0.580 nan 8.290 nan 0.000 0.542 77 Q N 1.300 121.126 119.800 0.044 0.000 2.089 77 Q HA 0.309 4.649 4.340 -0.001 0.000 0.248 77 Q C 0.300 176.308 176.000 0.013 0.000 0.828 77 Q CA 0.201 56.019 55.803 0.025 0.000 1.102 77 Q CB 1.120 29.856 28.738 -0.002 0.000 1.221 77 Q HN 0.728 nan 8.270 nan 0.000 0.455 78 Q N -0.007 119.838 119.800 0.074 0.000 2.365 78 Q HA 0.456 4.796 4.340 -0.001 0.000 0.269 78 Q C -1.237 174.928 176.000 0.274 0.000 1.061 78 Q CA -0.731 55.128 55.803 0.094 0.000 0.816 78 Q CB 2.120 30.902 28.738 0.074 0.000 1.325 78 Q HN 0.034 nan 8.270 nan 0.000 0.446 79 Y N 0.485 120.788 120.300 0.004 0.000 2.377 79 Y HA 0.277 4.827 4.550 -0.001 0.000 0.339 79 Y C 0.565 176.469 175.900 0.006 0.000 1.011 79 Y CA -1.325 56.776 58.100 0.002 0.000 1.093 79 Y CB 1.938 40.395 38.460 -0.005 0.000 1.201 79 Y HN 0.640 nan 8.280 nan 0.000 0.455 80 S N 4.357 120.145 115.700 0.147 0.000 2.669 80 S HA 0.595 5.065 4.470 -0.001 0.000 0.270 80 S C -2.678 171.972 174.600 0.083 0.000 1.225 80 S CA -1.328 56.927 58.200 0.091 0.000 0.991 80 S CB 1.204 64.442 63.200 0.062 0.000 0.987 80 S HN 0.385 nan 8.310 nan 0.000 0.552 81 P HA 0.315 nan 4.420 nan 0.000 0.272 81 P C -2.624 174.700 177.300 0.039 0.000 1.240 81 P CA -1.355 61.778 63.100 0.054 0.000 0.791 81 P CB -0.511 31.216 31.700 0.044 0.000 0.978 82 P HA 0.187 nan 4.420 nan 0.000 0.282 82 P C -0.825 176.488 177.300 0.022 0.000 1.259 82 P CA -0.337 62.768 63.100 0.008 0.000 0.826 82 P CB 1.015 32.717 31.700 0.005 0.000 1.064 83 V N 2.068 121.990 119.914 0.013 0.000 2.417 83 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 83 V C 0.544 176.656 176.094 0.029 0.000 1.024 83 V CA 0.070 62.395 62.300 0.042 0.000 0.861 83 V CB 1.323 33.190 31.823 0.072 0.000 0.985 83 V HN 0.881 nan 8.190 nan 0.000 0.436 84 S N 3.513 119.240 115.700 0.046 0.000 2.704 84 S HA 0.912 5.381 4.470 -0.001 0.000 0.296 84 S C -0.584 174.062 174.600 0.077 0.000 1.138 84 S CA -0.630 57.602 58.200 0.054 0.000 0.875 84 S CB 2.505 65.732 63.200 0.045 0.000 1.151 84 S HN 0.759 nan 8.310 nan 0.000 0.500 85 T N 0.285 114.898 114.554 0.099 0.000 2.786 85 T HA 0.687 5.036 4.350 -0.001 0.000 0.316 85 T C -1.499 173.295 174.700 0.157 0.000 1.503 85 T CA -0.068 62.106 62.100 0.123 0.000 1.019 85 T CB 1.325 70.276 68.868 0.138 0.000 1.415 85 T HN 1.404 nan 8.240 nan 0.000 0.496 86 T N 0.714 115.364 114.554 0.159 0.000 2.916 86 T HA 0.906 5.256 4.350 -0.001 0.000 0.292 86 T C -1.000 173.851 174.700 0.252 0.000 1.055 86 T CA -0.789 61.397 62.100 0.144 0.000 1.009 86 T CB 1.598 70.496 68.868 0.050 0.000 1.118 86 T HN 0.949 nan 8.240 nan 0.000 0.497 87 F N -1.728 118.284 119.950 0.104 0.000 2.713 87 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 87 F C -1.429 174.450 175.800 0.131 0.000 1.141 87 F CA -0.999 57.060 58.000 0.098 0.000 0.939 87 F CB 1.238 40.290 39.000 0.088 0.000 1.325 87 F HN 0.655 nan 8.300 nan 0.000 0.453 88 T N 1.175 115.885 114.554 0.259 0.000 2.848 88 T HA 0.522 4.871 4.350 -0.001 0.000 0.285 88 T C -0.398 174.489 174.700 0.312 0.000 0.995 88 T CA -0.600 61.588 62.100 0.147 0.000 0.970 88 T CB 1.479 70.390 68.868 0.071 0.000 0.976 88 T HN 0.911 nan 8.240 nan 0.000 0.441 89 T N 1.124 115.867 114.554 0.314 0.000 2.856 89 T HA 0.459 4.808 4.350 -0.001 0.000 0.306 89 T C 1.212 176.021 174.700 0.182 0.000 1.062 89 T CA -0.685 61.596 62.100 0.302 0.000 1.083 89 T CB 0.394 69.442 68.868 0.299 0.000 0.984 89 T HN 0.698 nan 8.240 nan 0.000 0.542 90 G N 0.728 109.615 108.800 0.145 0.000 2.712 90 G HA2 0.444 4.404 3.960 -0.001 0.000 0.258 90 G HA3 0.444 4.404 3.960 -0.001 0.000 0.258 90 G C -0.082 174.873 174.900 0.091 0.000 1.241 90 G CA -0.238 44.922 45.100 0.100 0.000 0.923 90 G HN 1.291 nan 8.290 nan 0.000 0.548 91 S N -1.565 114.177 115.700 0.069 0.000 2.627 91 S HA 0.538 5.007 4.470 -0.001 0.000 0.283 91 S C -0.458 174.171 174.600 0.048 0.000 1.127 91 S CA -0.953 57.283 58.200 0.060 0.000 0.863 91 S CB 1.455 64.680 63.200 0.041 0.000 1.121 91 S HN 1.030 nan 8.310 nan 0.000 0.479 92 L N 0.693 121.941 121.223 0.042 0.000 2.536 92 L HA 0.461 4.801 4.340 -0.001 0.000 0.282 92 L C 1.320 178.178 176.870 -0.019 0.000 1.147 92 L CA -0.194 54.652 54.840 0.010 0.000 0.936 92 L CB -0.544 41.504 42.059 -0.019 0.000 1.279 92 L HN 0.642 nan 8.230 nan 0.000 0.461 93 E N 2.084 122.289 120.200 0.009 0.000 2.001 93 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 93 E C 0.514 177.050 176.600 -0.106 0.000 0.994 93 E CA 1.092 57.465 56.400 -0.045 0.000 0.815 93 E CB -0.019 29.676 29.700 -0.008 0.000 0.770 93 E HN 0.717 nan 8.360 nan 0.000 0.453 94 H N -0.369 118.679 119.070 -0.037 0.000 2.603 94 H HA 0.121 4.677 4.556 -0.000 0.000 0.370 94 H C 0.311 175.630 175.328 -0.015 0.000 1.225 94 H CA 0.066 56.103 56.048 -0.018 0.000 1.410 94 H CB 0.672 30.430 29.762 -0.006 0.000 1.495 94 H HN 0.247 nan 8.280 nan 0.000 0.602 95 H N -0.169 118.914 119.070 0.023 0.000 2.490 95 H HA 0.096 4.651 4.556 -0.000 0.000 0.354 95 H C 0.556 175.838 175.328 -0.077 0.000 1.365 95 H CA -0.883 55.124 56.048 -0.068 0.000 1.413 95 H CB 0.845 30.618 29.762 0.019 0.000 1.631 95 H HN 0.538 nan 8.280 nan 0.000 0.607 96 H N -0.228 118.874 119.070 0.055 0.000 2.309 96 H HA -0.007 4.548 4.556 -0.001 0.000 0.341 96 H C 0.953 176.315 175.328 0.057 0.000 1.677 96 H CA -0.241 55.831 56.048 0.040 0.000 1.440 96 H CB 0.213 29.961 29.762 -0.024 0.000 1.693 96 H HN 0.699 nan 8.280 nan 0.000 0.608 97 H N -0.016 119.126 119.070 0.120 0.000 2.829 97 H HA -0.164 4.392 4.556 -0.001 0.000 0.161 97 H C 0.768 176.192 175.328 0.160 0.000 1.074 97 H CA 1.541 57.660 56.048 0.118 0.000 1.677 97 H CB -0.977 28.826 29.762 0.069 0.000 2.249 97 H HN 0.557 nan 8.280 nan 0.000 1.127 98 H N 0.000 119.169 119.070 0.165 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 98 H CA 0.000 56.089 56.048 0.069 0.000 1.023 98 H CB 0.000 29.795 29.762 0.055 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496