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 3f6w_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNATKTIHNA RYQALLDLLL EARSAAGITQ KELAARLGRP QSFVSKTENA DATA SEQUENCE ERRLDVIEFX DFCRGIGTDP YALLSKLEAX TP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 -1 N N 0.440 119.138 118.700 -0.003 0.000 2.276 -1 N HA 0.427 5.167 4.740 -0.000 0.000 0.212 -1 N C 1.348 176.859 175.510 0.002 0.000 1.127 -1 N CA 0.561 53.609 53.050 -0.003 0.000 0.834 -1 N CB 0.185 38.670 38.487 -0.002 0.000 1.014 -1 N HN 0.716 nan 8.380 nan 0.000 0.491 0 A N 0.115 122.936 122.820 0.003 0.000 1.933 0 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 0 A C 2.227 179.820 177.584 0.015 0.000 1.175 0 A CA 1.662 53.704 52.037 0.008 0.000 0.628 0 A CB -0.793 18.210 19.000 0.005 0.000 0.814 0 A HN 0.223 nan 8.150 nan 0.000 0.444 1 T N 0.084 114.644 114.554 0.009 0.000 2.652 1 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 1 T C 1.939 176.659 174.700 0.033 0.000 1.039 1 T CA 1.918 64.025 62.100 0.012 0.000 1.153 1 T CB -0.203 68.660 68.868 -0.008 0.000 0.863 1 T HN 0.576 nan 8.240 nan 0.000 0.428 2 K N 0.318 120.728 120.400 0.018 0.000 2.103 2 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 2 K C 2.613 179.270 176.600 0.096 0.000 1.052 2 K CA 1.133 57.447 56.287 0.045 0.000 0.945 2 K CB -0.299 32.197 32.500 -0.006 0.000 0.722 2 K HN 0.207 nan 8.250 nan 0.000 0.443 3 T N 1.959 116.544 114.554 0.051 0.000 2.624 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 3 T C 1.873 176.600 174.700 0.044 0.000 1.041 3 T CA 1.435 63.559 62.100 0.040 0.000 1.159 3 T CB -0.198 68.683 68.868 0.021 0.000 0.863 3 T HN 0.152 nan 8.240 nan 0.000 0.434 4 I N 0.111 120.710 120.570 0.048 0.000 2.286 4 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 4 I C 2.589 178.733 176.117 0.045 0.000 1.104 4 I CA 1.182 62.504 61.300 0.035 0.000 1.397 4 I CB -0.550 37.468 38.000 0.030 0.000 1.072 4 I HN 0.414 nan 8.210 nan 0.000 0.417 5 H N 2.177 121.245 119.070 -0.004 0.000 2.319 5 H HA -0.209 4.347 4.556 -0.001 0.000 0.297 5 H C 1.732 177.075 175.328 0.026 0.000 1.097 5 H CA 2.190 58.239 56.048 0.002 0.000 1.285 5 H CB -0.143 29.608 29.762 -0.019 0.000 1.368 5 H HN 0.290 nan 8.280 nan 0.000 0.495 6 N N 0.940 119.598 118.700 -0.070 0.000 2.166 6 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 6 N C 2.112 177.574 175.510 -0.081 0.000 1.019 6 N CA 1.365 54.350 53.050 -0.108 0.000 0.856 6 N CB -0.589 37.921 38.487 0.039 0.000 0.993 6 N HN 0.508 nan 8.380 nan 0.000 0.426 7 A N 1.313 124.101 122.820 -0.053 0.000 1.929 7 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 7 A C 2.228 179.772 177.584 -0.065 0.000 1.176 7 A CA 0.888 52.900 52.037 -0.040 0.000 0.628 7 A CB -0.284 18.702 19.000 -0.023 0.000 0.816 7 A HN 0.206 nan 8.150 nan 0.000 0.444 8 R N -2.157 118.290 120.500 -0.089 0.000 2.092 8 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 8 R C 2.115 178.335 176.300 -0.134 0.000 1.119 8 R CA 1.583 57.623 56.100 -0.100 0.000 0.970 8 R CB -0.502 29.747 30.300 -0.085 0.000 0.864 8 R HN 0.678 nan 8.270 nan 0.000 0.440 9 Y N 1.719 121.829 120.300 -0.317 0.000 2.145 9 Y HA -0.290 4.259 4.550 -0.001 0.000 0.286 9 Y C 2.600 178.388 175.900 -0.187 0.000 1.145 9 Y CA 1.869 59.791 58.100 -0.296 0.000 1.148 9 Y CB -0.105 38.103 38.460 -0.420 0.000 0.981 9 Y HN -0.029 nan 8.280 nan 0.000 0.507 10 Q N 0.539 120.306 119.800 -0.054 0.000 2.124 10 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 10 Q C 2.275 178.192 176.000 -0.137 0.000 0.977 10 Q CA 1.938 57.692 55.803 -0.081 0.000 0.850 10 Q CB -0.664 28.064 28.738 -0.018 0.000 0.901 10 Q HN 0.536 nan 8.270 nan 0.000 0.429 11 A N 0.057 122.805 122.820 -0.121 0.000 1.908 11 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 11 A C 1.993 179.497 177.584 -0.134 0.000 1.181 11 A CA 1.540 53.514 52.037 -0.104 0.000 0.627 11 A CB -0.872 18.080 19.000 -0.081 0.000 0.818 11 A HN 0.473 nan 8.150 nan 0.000 0.445 12 L N -0.181 120.918 121.223 -0.208 0.000 2.046 12 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 12 L C 2.284 179.019 176.870 -0.225 0.000 1.077 12 L CA 1.556 56.262 54.840 -0.222 0.000 0.747 12 L CB -0.492 41.361 42.059 -0.343 0.000 0.896 12 L HN 0.416 nan 8.230 nan 0.000 0.432 13 L N -0.865 120.159 121.223 -0.331 0.000 2.046 13 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 13 L C 2.203 178.992 176.870 -0.135 0.000 1.077 13 L CA 1.434 56.112 54.840 -0.269 0.000 0.747 13 L CB -0.828 41.062 42.059 -0.282 0.000 0.896 13 L HN 0.265 nan 8.230 nan 0.000 0.432 14 D N 0.187 120.523 120.400 -0.107 0.000 2.117 14 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 14 D C 2.386 178.665 176.300 -0.035 0.000 0.987 14 D CA 1.095 55.061 54.000 -0.057 0.000 0.829 14 D CB -0.201 40.570 40.800 -0.049 0.000 0.961 14 D HN 0.210 nan 8.370 nan 0.000 0.460 15 L N -0.043 121.157 121.223 -0.039 0.000 2.083 15 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 15 L C 2.371 179.250 176.870 0.016 0.000 1.083 15 L CA 0.682 55.518 54.840 -0.007 0.000 0.752 15 L CB -0.307 41.752 42.059 -0.000 0.000 0.899 15 L HN 0.094 nan 8.230 nan 0.000 0.433 16 L N -0.966 120.261 121.223 0.007 0.000 2.156 16 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 16 L C 2.458 179.378 176.870 0.083 0.000 1.095 16 L CA 0.441 55.312 54.840 0.052 0.000 0.770 16 L CB -0.266 41.786 42.059 -0.012 0.000 0.914 16 L HN 0.231 nan 8.230 nan 0.000 0.439 17 L N 0.131 121.378 121.223 0.039 0.000 2.027 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 17 L C 2.437 179.331 176.870 0.040 0.000 1.074 17 L CA 1.763 56.633 54.840 0.050 0.000 0.745 17 L CB -0.529 41.541 42.059 0.020 0.000 0.898 17 L HN 0.244 nan 8.230 nan 0.000 0.433 18 E N -0.603 119.612 120.200 0.024 0.000 2.070 18 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 18 E C 2.035 178.651 176.600 0.026 0.000 1.004 18 E CA 1.476 57.888 56.400 0.020 0.000 0.805 18 E CB -0.181 29.527 29.700 0.013 0.000 0.744 18 E HN 0.633 nan 8.360 nan 0.000 0.451 19 A N 1.218 124.060 122.820 0.037 0.000 1.898 19 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 19 A C 2.173 179.777 177.584 0.034 0.000 1.181 19 A CA 1.523 53.582 52.037 0.036 0.000 0.620 19 A CB -0.557 18.470 19.000 0.044 0.000 0.819 19 A HN 0.261 nan 8.150 nan 0.000 0.442 20 R N -0.347 120.185 120.500 0.053 0.000 2.083 20 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 20 R C 2.441 178.752 176.300 0.020 0.000 1.137 20 R CA 1.995 58.117 56.100 0.037 0.000 0.951 20 R CB -0.466 29.875 30.300 0.068 0.000 0.851 20 R HN 0.458 nan 8.270 nan 0.000 0.434 21 S N -0.275 115.440 115.700 0.025 0.000 2.370 21 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 21 S C 1.982 176.588 174.600 0.010 0.000 1.033 21 S CA 1.271 59.481 58.200 0.015 0.000 1.011 21 S CB -0.341 62.868 63.200 0.016 0.000 0.852 21 S HN 0.563 nan 8.310 nan 0.000 0.457 22 A N 1.480 124.307 122.820 0.011 0.000 1.873 22 A HA 0.070 4.389 4.320 -0.000 0.000 0.218 22 A C 2.413 179.999 177.584 0.003 0.000 1.193 22 A CA 2.049 54.091 52.037 0.008 0.000 0.629 22 A CB -1.447 17.559 19.000 0.010 0.000 0.826 22 A HN 0.852 nan 8.150 nan 0.000 0.447 23 A N -1.741 121.080 122.820 0.001 0.000 2.216 23 A HA 0.359 4.679 4.320 -0.000 0.000 0.214 23 A C 1.876 179.455 177.584 -0.009 0.000 1.160 23 A CA 1.363 53.397 52.037 -0.006 0.000 0.725 23 A CB -1.215 17.778 19.000 -0.013 0.000 0.784 23 A HN 2.090 nan 8.150 nan 0.000 0.472 24 G N -0.325 108.472 108.800 -0.005 0.000 2.221 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 24 G C 0.084 174.978 174.900 -0.011 0.000 1.041 24 G CA 0.484 45.581 45.100 -0.006 0.000 0.807 24 G HN 1.388 nan 8.290 nan 0.000 0.502 25 I N -1.687 118.874 120.570 -0.015 0.000 2.530 25 I HA 0.808 4.978 4.170 -0.000 0.000 0.297 25 I C 0.659 176.765 176.117 -0.019 0.000 1.011 25 I CA -0.598 60.688 61.300 -0.023 0.000 1.107 25 I CB 1.904 39.881 38.000 -0.039 0.000 1.285 25 I HN 0.175 nan 8.210 nan 0.000 0.436 26 T N 1.057 115.601 114.554 -0.017 0.000 2.754 26 T HA 0.236 4.586 4.350 -0.000 0.000 0.286 26 T C 0.829 175.522 174.700 -0.011 0.000 0.997 26 T CA -0.257 61.839 62.100 -0.007 0.000 0.982 26 T CB 1.288 70.154 68.868 -0.004 0.000 1.027 26 T HN 0.790 nan 8.240 nan 0.000 0.529 27 Q N 0.367 120.171 119.800 0.006 0.000 2.002 27 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 27 Q C 2.456 178.459 176.000 0.006 0.000 0.988 27 Q CA 1.755 57.568 55.803 0.017 0.000 0.843 27 Q CB -0.276 28.487 28.738 0.041 0.000 0.908 27 Q HN 0.674 nan 8.270 nan 0.000 0.420 28 K N 0.781 121.186 120.400 0.008 0.000 2.059 28 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 28 K C 2.015 178.606 176.600 -0.014 0.000 1.050 28 K CA 1.749 58.038 56.287 0.003 0.000 0.927 28 K CB -0.149 32.353 32.500 0.003 0.000 0.714 28 K HN 0.289 nan 8.250 nan 0.000 0.447 29 E N 0.542 120.728 120.200 -0.023 0.000 2.077 29 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 29 E C 2.016 178.579 176.600 -0.061 0.000 0.989 29 E CA 0.893 57.271 56.400 -0.037 0.000 0.800 29 E CB -0.090 29.590 29.700 -0.034 0.000 0.746 29 E HN 0.107 nan 8.360 nan 0.000 0.452 30 L N 1.160 122.334 121.223 -0.082 0.000 2.027 30 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 30 L C 2.216 179.015 176.870 -0.119 0.000 1.074 30 L CA 2.042 56.795 54.840 -0.145 0.000 0.745 30 L CB -0.942 40.976 42.059 -0.236 0.000 0.898 30 L HN 0.034 nan 8.230 nan 0.000 0.433 31 A N -0.092 122.694 122.820 -0.057 0.000 1.884 31 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 31 A C 2.504 180.058 177.584 -0.050 0.000 1.197 31 A CA 2.698 54.724 52.037 -0.018 0.000 0.637 31 A CB -1.458 17.559 19.000 0.029 0.000 0.827 31 A HN 0.631 nan 8.150 nan 0.000 0.450 32 A N -0.432 122.362 122.820 -0.043 0.000 1.892 32 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 32 A C 2.243 179.791 177.584 -0.061 0.000 1.188 32 A CA 1.795 53.805 52.037 -0.045 0.000 0.631 32 A CB -0.583 18.396 19.000 -0.035 0.000 0.822 32 A HN 0.569 nan 8.150 nan 0.000 0.447 33 R N -0.613 119.842 120.500 -0.074 0.000 2.096 33 R HA -0.038 4.301 4.340 -0.000 0.000 0.235 33 R C 1.863 178.106 176.300 -0.096 0.000 1.127 33 R CA 1.336 57.386 56.100 -0.083 0.000 0.968 33 R CB -0.526 29.716 30.300 -0.097 0.000 0.861 33 R HN 0.552 nan 8.270 nan 0.000 0.440 34 L N -0.227 120.925 121.223 -0.119 0.000 2.478 34 L HA 0.109 4.449 4.340 -0.000 0.000 0.223 34 L C 1.014 177.796 176.870 -0.146 0.000 1.140 34 L CA 0.517 55.269 54.840 -0.148 0.000 0.842 34 L CB -0.340 41.599 42.059 -0.199 0.000 0.953 34 L HN 0.387 nan 8.230 nan 0.000 0.452 35 G N 1.587 110.321 108.800 -0.110 0.000 2.295 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 35 G C 0.032 174.861 174.900 -0.117 0.000 1.055 35 G CA 0.169 45.213 45.100 -0.093 0.000 0.922 35 G HN 0.443 nan 8.290 nan 0.000 0.503 36 R N -0.873 119.551 120.500 -0.127 0.000 2.799 36 R HA 0.526 4.866 4.340 -0.000 0.000 0.270 36 R C -2.812 173.469 176.300 -0.031 0.000 1.010 36 R CA -2.156 53.863 56.100 -0.136 0.000 0.916 36 R CB 1.474 31.556 30.300 -0.362 0.000 1.228 36 R HN 0.041 nan 8.270 nan 0.000 0.469 37 P HA -0.086 nan 4.420 nan 0.000 0.267 37 P C -0.017 177.355 177.300 0.120 0.000 1.200 37 P CA 0.107 63.249 63.100 0.070 0.000 0.772 37 P CB 0.634 32.389 31.700 0.091 0.000 0.855 38 Q N 2.274 122.126 119.800 0.087 0.000 2.197 38 Q HA -0.220 4.119 4.340 -0.000 0.000 0.207 38 Q C 1.700 177.776 176.000 0.128 0.000 0.984 38 Q CA 2.257 58.118 55.803 0.097 0.000 0.869 38 Q CB -0.273 28.500 28.738 0.058 0.000 0.906 38 Q HN 0.598 nan 8.270 nan 0.000 0.426 39 S N -0.269 115.501 115.700 0.117 0.000 2.400 39 S HA -0.208 4.261 4.470 -0.000 0.000 0.232 39 S C 1.648 176.333 174.600 0.140 0.000 1.025 39 S CA 1.095 59.358 58.200 0.105 0.000 0.993 39 S CB -0.818 62.434 63.200 0.087 0.000 0.808 39 S HN 0.560 nan 8.310 nan 0.000 0.478 40 F N 2.524 122.510 119.950 0.059 0.000 2.102 40 F HA -0.072 4.456 4.527 0.002 0.000 0.298 40 F C 2.214 178.092 175.800 0.130 0.000 1.105 40 F CA 1.573 59.623 58.000 0.084 0.000 1.239 40 F CB -0.482 38.567 39.000 0.081 0.000 0.991 40 F HN 0.079 nan 8.300 nan 0.000 0.474 41 V N 0.508 120.589 119.914 0.279 0.000 2.307 41 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 41 V C 2.647 178.804 176.094 0.105 0.000 1.045 41 V CA 2.033 64.478 62.300 0.243 0.000 1.024 41 V CB -1.058 30.900 31.823 0.225 0.000 0.651 41 V HN 0.586 nan 8.190 nan 0.000 0.449 42 S N 0.166 115.911 115.700 0.074 0.000 2.368 42 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 42 S C 1.945 176.543 174.600 -0.004 0.000 1.030 42 S CA 1.501 59.724 58.200 0.039 0.000 0.999 42 S CB -0.478 62.746 63.200 0.040 0.000 0.844 42 S HN 0.591 nan 8.310 nan 0.000 0.459 43 K N 0.749 121.129 120.400 -0.034 0.000 2.097 43 K HA -0.025 4.294 4.320 -0.000 0.000 0.206 43 K C 2.365 178.901 176.600 -0.108 0.000 1.049 43 K CA 1.621 57.871 56.287 -0.062 0.000 0.933 43 K CB -0.514 31.946 32.500 -0.067 0.000 0.717 43 K HN 0.411 nan 8.250 nan 0.000 0.442 44 T N 1.248 115.685 114.554 -0.195 0.000 2.701 44 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 44 T C 1.520 176.137 174.700 -0.138 0.000 1.040 44 T CA 1.304 63.266 62.100 -0.231 0.000 1.147 44 T CB -0.112 68.521 68.868 -0.391 0.000 0.865 44 T HN 0.311 nan 8.240 nan 0.000 0.426 45 E N 1.041 121.195 120.200 -0.076 0.000 2.268 45 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 45 E C 1.437 178.020 176.600 -0.028 0.000 0.995 45 E CA 0.542 56.916 56.400 -0.045 0.000 0.836 45 E CB -0.027 29.690 29.700 0.027 0.000 0.763 45 E HN 0.317 nan 8.360 nan 0.000 0.491 46 N N 0.164 118.852 118.700 -0.020 0.000 2.383 46 N HA 0.099 4.838 4.740 -0.000 0.000 0.192 46 N C 0.137 175.648 175.510 0.002 0.000 1.141 46 N CA 0.704 53.750 53.050 -0.007 0.000 0.851 46 N CB 0.864 39.349 38.487 -0.004 0.000 0.976 46 N HN 0.079 nan 8.380 nan 0.000 0.465 47 A N 0.525 123.353 122.820 0.013 0.000 2.822 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.287 47 A C 0.906 178.501 177.584 0.018 0.000 1.479 47 A CA 1.009 53.082 52.037 0.061 0.000 0.779 47 A CB -1.573 17.477 19.000 0.083 0.000 1.022 47 A HN 0.252 nan 8.150 nan 0.000 0.532 48 E N -0.976 119.219 120.200 -0.008 0.000 2.498 48 E HA 0.149 4.499 4.350 -0.000 0.000 0.203 48 E C 0.704 177.286 176.600 -0.030 0.000 1.013 48 E CA 0.352 56.741 56.400 -0.018 0.000 0.927 48 E CB 0.455 30.146 29.700 -0.014 0.000 1.012 48 E HN 0.761 nan 8.360 nan 0.000 0.482 49 R N 0.899 121.373 120.500 -0.044 0.000 2.548 49 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 49 R C -0.862 175.412 176.300 -0.044 0.000 1.061 49 R CA -0.686 55.381 56.100 -0.055 0.000 0.915 49 R CB 1.395 31.639 30.300 -0.093 0.000 1.210 49 R HN -0.216 nan 8.270 nan 0.000 0.442 50 R N 2.728 123.204 120.500 -0.040 0.000 2.442 50 R HA 0.161 4.501 4.340 -0.000 0.000 0.291 50 R C -0.399 175.930 176.300 0.048 0.000 1.069 50 R CA -0.525 55.553 56.100 -0.036 0.000 1.022 50 R CB 0.241 30.493 30.300 -0.079 0.000 0.976 50 R HN 0.402 nan 8.270 nan 0.000 0.443 51 L N 3.948 125.266 121.223 0.159 0.000 2.264 51 L HA 0.201 4.541 4.340 -0.000 0.000 0.289 51 L C -0.264 176.709 176.870 0.171 0.000 1.044 51 L CA -0.387 54.551 54.840 0.163 0.000 0.807 51 L CB 0.871 43.011 42.059 0.135 0.000 1.192 51 L HN 0.608 nan 8.230 nan 0.000 0.425 52 D N 2.713 123.203 120.400 0.149 0.000 2.423 52 D HA 0.091 4.731 4.640 -0.000 0.000 0.255 52 D C 0.943 177.332 176.300 0.148 0.000 1.174 52 D CA -0.460 53.611 54.000 0.119 0.000 1.008 52 D CB 0.894 41.750 40.800 0.093 0.000 1.101 52 D HN 0.231 nan 8.370 nan 0.000 0.516 53 V N 0.409 120.385 119.914 0.103 0.000 2.515 53 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 53 V C 1.766 177.970 176.094 0.184 0.000 1.058 53 V CA 1.216 63.591 62.300 0.125 0.000 1.064 53 V CB -0.656 31.186 31.823 0.033 0.000 0.675 53 V HN 0.532 nan 8.190 nan 0.000 0.461 54 I N 0.419 121.068 120.570 0.130 0.000 2.142 54 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 54 I C 2.515 178.719 176.117 0.146 0.000 1.078 54 I CA 1.923 63.291 61.300 0.114 0.000 1.343 54 I CB -1.642 36.410 38.000 0.086 0.000 1.046 54 I HN 0.448 nan 8.210 nan 0.000 0.405 55 E N 0.037 120.349 120.200 0.185 0.000 2.118 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 55 E C 1.039 177.813 176.600 0.290 0.000 0.992 55 E CA 0.571 57.121 56.400 0.250 0.000 0.804 55 E CB -0.225 29.667 29.700 0.320 0.000 0.741 55 E HN 0.333 nan 8.360 nan 0.000 0.458 59 F N 1.926 121.836 119.950 -0.067 0.000 2.126 59 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 59 F C 2.217 177.925 175.800 -0.154 0.000 1.096 59 F CA 1.817 59.785 58.000 -0.053 0.000 1.255 59 F CB 0.157 39.153 39.000 -0.006 0.000 0.997 59 F HN 0.121 nan 8.300 nan 0.000 0.479 60 C N -0.014 119.248 119.300 -0.064 0.000 2.442 60 C HA -0.158 4.302 4.460 -0.000 0.000 0.279 60 C C 2.701 177.628 174.990 -0.105 0.000 1.237 60 C CA 1.005 59.920 59.018 -0.172 0.000 1.722 60 C CB -1.080 26.409 27.740 -0.419 0.000 2.056 60 C HN 0.363 nan 8.230 nan 0.000 0.469 61 R N 0.982 121.427 120.500 -0.092 0.000 2.139 61 R HA -0.062 4.278 4.340 -0.000 0.000 0.243 61 R C 2.229 178.485 176.300 -0.074 0.000 1.145 61 R CA 1.539 57.604 56.100 -0.058 0.000 0.976 61 R CB -1.176 29.103 30.300 -0.036 0.000 0.866 61 R HN 0.643 nan 8.270 nan 0.000 0.449 62 G N 0.650 109.384 108.800 -0.111 0.000 2.432 62 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 62 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 62 G C 1.255 176.067 174.900 -0.147 0.000 1.135 62 G CA 1.034 46.041 45.100 -0.154 0.000 0.767 62 G HN 0.518 nan 8.290 nan 0.000 0.550 63 I N -3.316 117.177 120.570 -0.130 0.000 3.956 63 I HA 0.484 4.654 4.170 -0.000 0.000 0.333 63 I C 1.392 177.479 176.117 -0.050 0.000 1.302 63 I CA 0.360 61.606 61.300 -0.090 0.000 1.122 63 I CB 0.166 38.126 38.000 -0.067 0.000 1.013 63 I HN 0.187 nan 8.210 nan 0.000 0.405 64 G N 1.847 110.619 108.800 -0.047 0.000 2.137 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 64 G C 0.086 174.977 174.900 -0.015 0.000 1.002 64 G CA 0.364 45.448 45.100 -0.026 0.000 0.702 64 G HN 0.449 nan 8.290 nan 0.000 0.515 65 T N 0.711 115.252 114.554 -0.022 0.000 2.837 65 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 65 T C -0.166 174.530 174.700 -0.007 0.000 0.984 65 T CA -0.122 61.971 62.100 -0.011 0.000 1.049 65 T CB 1.676 70.534 68.868 -0.018 0.000 0.947 65 T HN 0.248 nan 8.240 nan 0.000 0.472 66 D N 4.197 124.616 120.400 0.031 0.000 2.344 66 D HA 0.134 4.774 4.640 -0.000 0.000 0.253 66 D C -1.053 175.301 176.300 0.090 0.000 1.255 66 D CA -2.250 51.797 54.000 0.079 0.000 0.894 66 D CB 1.193 42.054 40.800 0.101 0.000 1.067 66 D HN 0.141 nan 8.370 nan 0.000 0.492 67 P HA -0.183 nan 4.420 nan 0.000 0.217 67 P C 1.054 178.437 177.300 0.139 0.000 1.150 67 P CA 1.048 64.155 63.100 0.011 0.000 0.832 67 P CB 0.075 31.681 31.700 -0.156 0.000 0.787 68 Y N 0.879 121.256 120.300 0.128 0.000 2.224 68 Y HA -0.093 4.456 4.550 -0.002 0.000 0.289 68 Y C 2.892 178.847 175.900 0.092 0.000 1.146 68 Y CA 1.479 59.644 58.100 0.108 0.000 1.182 68 Y CB -1.327 37.174 38.460 0.069 0.000 0.983 68 Y HN -0.030 nan 8.280 nan 0.000 0.524 69 A N -0.608 122.351 122.820 0.232 0.000 1.929 69 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 69 A C 2.075 179.733 177.584 0.123 0.000 1.176 69 A CA 1.188 53.312 52.037 0.145 0.000 0.628 69 A CB -0.810 18.256 19.000 0.109 0.000 0.816 69 A HN 0.388 nan 8.150 nan 0.000 0.444 70 L N -0.103 121.210 121.223 0.150 0.000 2.056 70 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 70 L C 2.199 179.149 176.870 0.133 0.000 1.078 70 L CA 1.521 56.456 54.840 0.158 0.000 0.749 70 L CB -0.723 41.476 42.059 0.234 0.000 0.901 70 L HN 0.387 nan 8.230 nan 0.000 0.433 71 L N -1.234 120.072 121.223 0.139 0.000 2.046 71 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 71 L C 2.688 179.572 176.870 0.022 0.000 1.077 71 L CA 1.509 56.360 54.840 0.019 0.000 0.747 71 L CB -0.779 41.271 42.059 -0.015 0.000 0.896 71 L HN 0.342 nan 8.230 nan 0.000 0.432 72 S N -0.125 115.611 115.700 0.061 0.000 2.382 72 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 72 S C 2.082 176.702 174.600 0.033 0.000 1.027 72 S CA 1.733 59.963 58.200 0.051 0.000 0.991 72 S CB -0.072 63.170 63.200 0.070 0.000 0.823 72 S HN 0.352 nan 8.310 nan 0.000 0.469 73 K N 0.059 120.481 120.400 0.038 0.000 2.057 73 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 73 K C 2.180 178.785 176.600 0.008 0.000 1.050 73 K CA 1.418 57.720 56.287 0.025 0.000 0.935 73 K CB -0.369 32.151 32.500 0.033 0.000 0.715 73 K HN 0.360 nan 8.250 nan 0.000 0.439 74 L N 1.931 123.154 121.223 -0.001 0.000 2.017 74 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 74 L C 2.106 178.961 176.870 -0.025 0.000 1.073 74 L CA 1.812 56.637 54.840 -0.026 0.000 0.745 74 L CB -0.345 41.678 42.059 -0.059 0.000 0.894 74 L HN 0.260 nan 8.230 nan 0.000 0.432 75 E N -0.130 120.059 120.200 -0.019 0.000 2.160 75 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 75 E C 1.138 177.735 176.600 -0.005 0.000 0.991 75 E CA 0.586 56.977 56.400 -0.014 0.000 0.810 75 E CB -0.190 29.507 29.700 -0.006 0.000 0.742 75 E HN 0.626 nan 8.360 nan 0.000 0.466 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.101 63.100 0.001 0.000 0.800 79 P CB 0.000 31.701 31.700 0.001 0.000 0.726