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 1lj0_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSDPAVTYYR LEEVAKRNTS EETWMVLHGR VYDLTRFLSE HPGGEEVLRE DATA SEQUENCE QAGADATESF EDVGHSPDAR EMSKQYYIGD VHPNDLKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.909 174.900 0.015 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 0 S N -1.196 114.490 115.700 -0.024 0.000 2.527 0 S HA 0.229 4.700 4.470 0.002 0.000 0.225 0 S C 0.458 175.017 174.600 -0.067 0.000 1.046 0 S CA 1.047 59.230 58.200 -0.029 0.000 0.929 0 S CB 0.043 63.229 63.200 -0.024 0.000 0.851 0 S HN 0.485 nan 8.310 nan 0.000 0.565 1 D N 3.758 124.106 120.400 -0.086 0.000 2.338 1 D HA 0.405 5.046 4.640 0.002 0.000 0.255 1 D C -1.817 174.371 176.300 -0.186 0.000 1.237 1 D CA -2.125 51.805 54.000 -0.116 0.000 0.883 1 D CB 1.469 42.212 40.800 -0.095 0.000 1.087 1 D HN 0.055 nan 8.370 nan 0.000 0.485 2 P HA -0.134 nan 4.420 nan 0.000 0.215 2 P C 1.074 178.109 177.300 -0.442 0.000 1.153 2 P CA 1.228 64.047 63.100 -0.469 0.000 0.853 2 P CB 0.163 31.517 31.700 -0.577 0.000 0.788 3 A N -0.539 122.166 122.820 -0.192 0.000 1.915 3 A HA -0.203 4.118 4.320 0.002 0.000 0.220 3 A C 1.842 179.337 177.584 -0.149 0.000 1.198 3 A CA 2.606 54.604 52.037 -0.065 0.000 0.647 3 A CB -1.576 17.396 19.000 -0.046 0.000 0.825 3 A HN 0.173 nan 8.150 nan 0.000 0.456 4 V N -0.542 119.240 119.914 -0.220 0.000 3.176 4 V HA 0.148 4.269 4.120 0.002 0.000 0.332 4 V C 0.141 175.983 176.094 -0.419 0.000 1.414 4 V CA 0.279 62.401 62.300 -0.297 0.000 1.133 4 V CB -0.232 31.467 31.823 -0.207 0.000 1.088 4 V HN 0.348 nan 8.190 nan 0.000 0.473 5 T N 0.972 115.264 114.554 -0.436 0.000 2.837 5 T HA 0.612 4.964 4.350 0.002 0.000 0.285 5 T C -0.939 173.445 174.700 -0.527 0.000 0.984 5 T CA 0.024 61.835 62.100 -0.483 0.000 1.049 5 T CB 1.124 69.695 68.868 -0.496 0.000 0.947 5 T HN 0.156 nan 8.240 nan 0.000 0.472 6 Y N 1.773 121.847 120.300 -0.376 0.000 2.352 6 Y HA 0.527 5.078 4.550 0.002 0.000 0.339 6 Y C -0.588 175.153 175.900 -0.266 0.000 0.992 6 Y CA -1.323 56.631 58.100 -0.243 0.000 1.100 6 Y CB 1.060 39.421 38.460 -0.165 0.000 1.192 6 Y HN 0.566 nan 8.280 nan 0.000 0.458 7 Y N 2.039 122.496 120.300 0.261 0.000 2.446 7 Y HA 0.552 5.103 4.550 0.002 0.000 0.345 7 Y C 0.217 176.255 175.900 0.229 0.000 0.984 7 Y CA -1.451 56.789 58.100 0.233 0.000 1.058 7 Y CB 1.520 40.124 38.460 0.239 0.000 1.220 7 Y HN 0.402 nan 8.280 nan 0.000 0.455 8 R N 2.714 123.416 120.500 0.336 0.000 2.582 8 R HA 0.244 4.585 4.340 0.002 0.000 0.271 8 R C 0.856 177.266 176.300 0.182 0.000 1.078 8 R CA -0.456 55.757 56.100 0.188 0.000 1.127 8 R CB 0.773 31.103 30.300 0.050 0.000 1.038 8 R HN 0.813 nan 8.270 nan 0.000 0.500 9 L N 1.403 122.704 121.223 0.130 0.000 2.127 9 L HA -0.226 4.115 4.340 0.002 0.000 0.211 9 L C 2.502 179.419 176.870 0.078 0.000 1.089 9 L CA 1.414 56.321 54.840 0.113 0.000 0.757 9 L CB -0.406 41.703 42.059 0.082 0.000 0.899 9 L HN 0.763 nan 8.230 nan 0.000 0.434 10 E N 0.216 120.446 120.200 0.051 0.000 2.097 10 E HA -0.260 4.091 4.350 0.002 0.000 0.196 10 E C 1.982 178.590 176.600 0.013 0.000 1.000 10 E CA 1.271 57.684 56.400 0.022 0.000 0.804 10 E CB 0.171 29.875 29.700 0.006 0.000 0.740 10 E HN 0.389 nan 8.360 nan 0.000 0.454 11 E N 0.006 120.234 120.200 0.046 0.000 2.107 11 E HA -0.105 4.246 4.350 0.002 0.000 0.191 11 E C 2.210 178.768 176.600 -0.070 0.000 0.982 11 E CA 0.700 57.104 56.400 0.007 0.000 0.809 11 E CB 0.012 29.786 29.700 0.124 0.000 0.756 11 E HN 0.208 nan 8.360 nan 0.000 0.459 12 V N 1.380 121.337 119.914 0.072 0.000 2.379 12 V HA -0.166 3.955 4.120 0.002 0.000 0.245 12 V C 2.416 178.517 176.094 0.012 0.000 1.044 12 V CA 1.508 63.889 62.300 0.135 0.000 1.036 12 V CB -0.811 31.168 31.823 0.259 0.000 0.664 12 V HN 0.208 nan 8.190 nan 0.000 0.453 13 A N -0.068 122.759 122.820 0.010 0.000 2.024 13 A HA -0.257 4.064 4.320 0.002 0.000 0.220 13 A C 2.261 179.808 177.584 -0.063 0.000 1.164 13 A CA 1.932 53.963 52.037 -0.010 0.000 0.643 13 A CB -0.424 18.575 19.000 -0.002 0.000 0.806 13 A HN 0.581 nan 8.150 nan 0.000 0.451 14 K N -0.961 119.368 120.400 -0.119 0.000 2.155 14 K HA -0.021 4.300 4.320 0.002 0.000 0.203 14 K C 0.413 176.880 176.600 -0.222 0.000 1.052 14 K CA 0.667 56.858 56.287 -0.160 0.000 0.948 14 K CB 0.011 32.398 32.500 -0.189 0.000 0.728 14 K HN 0.140 nan 8.250 nan 0.000 0.448 15 R N 2.501 122.805 120.500 -0.327 0.000 3.701 15 R HA 0.024 4.365 4.340 0.002 0.000 0.210 15 R C -0.278 175.930 176.300 -0.152 0.000 1.598 15 R CA -0.006 55.857 56.100 -0.394 0.000 1.427 15 R CB -0.479 29.295 30.300 -0.876 0.000 1.339 15 R HN 0.275 nan 8.270 nan 0.000 0.720 16 N N -1.356 117.284 118.700 -0.101 0.000 2.433 16 N HA 0.012 4.753 4.740 0.002 0.000 0.270 16 N C -0.781 174.712 175.510 -0.028 0.000 1.354 16 N CA -0.470 52.559 53.050 -0.036 0.000 0.889 16 N CB 0.570 39.041 38.487 -0.027 0.000 1.285 16 N HN 0.206 nan 8.380 nan 0.000 0.503 17 T N -3.862 110.670 114.554 -0.036 0.000 2.916 17 T HA 0.414 4.765 4.350 0.002 0.000 0.292 17 T C 1.046 175.742 174.700 -0.006 0.000 1.064 17 T CA -0.183 61.905 62.100 -0.021 0.000 1.011 17 T CB 1.364 70.214 68.868 -0.031 0.000 1.152 17 T HN 0.032 nan 8.240 nan 0.000 0.510 18 S N -0.151 115.550 115.700 0.002 0.000 2.474 18 S HA -0.162 4.309 4.470 0.002 0.000 0.235 18 S C 1.632 176.242 174.600 0.016 0.000 0.997 18 S CA 1.045 59.253 58.200 0.014 0.000 0.949 18 S CB -0.869 62.338 63.200 0.011 0.000 0.766 18 S HN 0.927 nan 8.310 nan 0.000 0.517 19 E N 1.227 121.429 120.200 0.003 0.000 2.150 19 E HA -0.056 4.295 4.350 0.002 0.000 0.193 19 E C 0.512 177.120 176.600 0.013 0.000 0.985 19 E CA 0.900 57.303 56.400 0.005 0.000 0.814 19 E CB -0.105 29.589 29.700 -0.010 0.000 0.752 19 E HN 0.582 nan 8.360 nan 0.000 0.466 20 E N 0.910 121.107 120.200 -0.005 0.000 2.642 20 E HA 0.167 4.518 4.350 0.002 0.000 0.284 20 E C -1.494 175.116 176.600 0.016 0.000 1.039 20 E CA -0.252 56.145 56.400 -0.006 0.000 0.777 20 E CB 1.860 31.482 29.700 -0.131 0.000 1.473 20 E HN 0.025 nan 8.360 nan 0.000 0.388 21 T N 2.506 117.141 114.554 0.136 0.000 2.832 21 T HA 0.289 4.640 4.350 0.002 0.000 0.313 21 T C -0.523 174.387 174.700 0.350 0.000 1.035 21 T CA -0.524 61.674 62.100 0.163 0.000 0.950 21 T CB 0.138 69.069 68.868 0.105 0.000 0.984 21 T HN 0.167 nan 8.240 nan 0.000 0.486 22 W N 2.908 124.195 121.300 -0.021 0.000 2.578 22 W HA 0.794 5.455 4.660 0.002 0.000 0.353 22 W C 0.047 176.568 176.519 0.002 0.000 1.088 22 W CA -1.649 55.685 57.345 -0.018 0.000 1.235 22 W CB 1.232 30.655 29.460 -0.063 0.000 1.362 22 W HN 0.401 nan 8.180 nan 0.000 0.592 23 M N 1.325 121.064 119.600 0.232 0.000 2.534 23 M HA 0.477 4.959 4.480 0.002 0.000 0.280 23 M C -2.047 174.352 176.300 0.165 0.000 1.217 23 M CA -0.602 54.786 55.300 0.146 0.000 0.893 23 M CB 1.778 34.415 32.600 0.062 0.000 1.730 23 M HN 0.021 nan 8.290 nan 0.000 0.483 24 V N 4.421 124.408 119.914 0.123 0.000 2.513 24 V HA 0.643 4.764 4.120 0.002 0.000 0.299 24 V C -0.898 175.221 176.094 0.043 0.000 1.035 24 V CA -0.550 61.834 62.300 0.140 0.000 0.889 24 V CB 1.875 33.765 31.823 0.111 0.000 0.988 24 V HN 0.718 nan 8.190 nan 0.000 0.440 25 L N 4.451 125.721 121.223 0.078 0.000 2.438 25 L HA 0.588 4.929 4.340 0.002 0.000 0.270 25 L C -0.146 176.744 176.870 0.035 0.000 0.972 25 L CA -0.875 53.887 54.840 -0.129 0.000 0.831 25 L CB 1.655 43.453 42.059 -0.434 0.000 1.273 25 L HN 0.712 nan 8.230 nan 0.000 0.405 26 H N 2.668 121.751 119.070 0.021 0.000 2.527 26 H HA -0.202 4.355 4.556 0.002 0.000 0.321 26 H C 1.299 176.666 175.328 0.064 0.000 1.092 26 H CA 1.038 57.108 56.048 0.037 0.000 1.118 26 H CB -0.773 28.997 29.762 0.013 0.000 1.536 26 H HN 1.103 nan 8.280 nan 0.000 0.407 27 G N 0.085 108.966 108.800 0.135 0.000 2.168 27 G HA2 -0.348 3.614 3.960 0.002 0.000 0.263 27 G HA3 -0.348 3.614 3.960 0.002 0.000 0.263 27 G C 0.404 175.400 174.900 0.161 0.000 0.977 27 G CA 0.726 45.910 45.100 0.139 0.000 0.659 27 G HN 0.618 nan 8.290 nan 0.000 0.533 28 R N -1.074 119.538 120.500 0.187 0.000 2.803 28 R HA 0.643 4.984 4.340 0.002 0.000 0.276 28 R C -0.540 175.836 176.300 0.127 0.000 0.978 28 R CA -0.852 55.348 56.100 0.166 0.000 0.939 28 R CB 2.349 32.714 30.300 0.108 0.000 1.179 28 R HN 0.070 nan 8.270 nan 0.000 0.472 29 V N 3.018 122.896 119.914 -0.059 0.000 2.398 29 V HA 0.377 4.498 4.120 0.002 0.000 0.286 29 V C -1.099 174.709 176.094 -0.477 0.000 1.026 29 V CA -0.633 61.582 62.300 -0.141 0.000 0.868 29 V CB 0.818 32.565 31.823 -0.127 0.000 0.982 29 V HN 0.567 nan 8.190 nan 0.000 0.443 30 Y N 1.767 121.959 120.300 -0.180 0.000 2.446 30 Y HA 0.537 5.088 4.550 0.002 0.000 0.345 30 Y C -0.018 175.692 175.900 -0.318 0.000 0.984 30 Y CA -1.278 56.709 58.100 -0.188 0.000 1.058 30 Y CB 1.645 40.041 38.460 -0.108 0.000 1.220 30 Y HN 0.580 nan 8.280 nan 0.000 0.455 31 D N 3.166 123.461 120.400 -0.174 0.000 2.427 31 D HA 0.267 4.908 4.640 0.002 0.000 0.226 31 D C -0.345 175.982 176.300 0.044 0.000 1.076 31 D CA -0.138 53.772 54.000 -0.151 0.000 0.849 31 D CB 0.798 41.471 40.800 -0.211 0.000 1.052 31 D HN 0.649 nan 8.370 nan 0.000 0.515 32 L N 3.103 124.342 121.223 0.026 0.000 2.741 32 L HA 0.109 4.450 4.340 0.002 0.000 0.237 32 L C 1.903 178.790 176.870 0.029 0.000 1.178 32 L CA -0.168 54.618 54.840 -0.089 0.000 0.973 32 L CB -0.013 42.009 42.059 -0.062 0.000 1.255 32 L HN 0.302 nan 8.230 nan 0.000 0.498 33 T N 0.124 114.741 114.554 0.105 0.000 2.624 33 T HA -0.234 4.117 4.350 0.002 0.000 0.268 33 T C 1.949 176.705 174.700 0.092 0.000 1.041 33 T CA 1.662 63.828 62.100 0.109 0.000 1.159 33 T CB -0.139 68.813 68.868 0.139 0.000 0.863 33 T HN 0.376 nan 8.240 nan 0.000 0.434 34 R N -0.480 120.098 120.500 0.130 0.000 2.299 34 R HA 0.153 4.495 4.340 0.002 0.000 0.197 34 R C 1.756 178.155 176.300 0.165 0.000 0.971 34 R CA 0.285 56.478 56.100 0.154 0.000 1.030 34 R CB -0.157 30.273 30.300 0.218 0.000 0.932 34 R HN 0.372 nan 8.270 nan 0.000 0.477 35 F N 0.912 120.776 119.950 -0.142 0.000 2.619 35 F HA 0.115 4.642 4.527 0.001 0.000 0.293 35 F C 1.549 177.295 175.800 -0.091 0.000 1.119 35 F CA 0.310 58.172 58.000 -0.230 0.000 1.445 35 F CB 0.096 38.627 39.000 -0.781 0.000 1.119 35 F HN -0.157 nan 8.300 nan 0.000 0.573 36 L N 0.223 121.365 121.223 -0.135 0.000 2.010 36 L HA -0.330 4.011 4.340 0.002 0.000 0.219 36 L C 2.716 179.465 176.870 -0.202 0.000 1.077 36 L CA 2.055 56.795 54.840 -0.168 0.000 0.773 36 L CB -1.622 40.408 42.059 -0.048 0.000 0.892 36 L HN 0.332 nan 8.230 nan 0.000 0.436 37 S N -1.038 114.584 115.700 -0.130 0.000 2.442 37 S HA -0.127 4.345 4.470 0.002 0.000 0.236 37 S C 1.502 176.016 174.600 -0.143 0.000 1.007 37 S CA 0.951 59.091 58.200 -0.100 0.000 0.965 37 S CB -0.224 62.951 63.200 -0.042 0.000 0.773 37 S HN 0.424 nan 8.310 nan 0.000 0.504 38 E N 0.683 120.733 120.200 -0.249 0.000 2.476 38 E HA 0.126 4.477 4.350 0.002 0.000 0.196 38 E C -0.023 176.337 176.600 -0.400 0.000 1.029 38 E CA -0.067 56.192 56.400 -0.235 0.000 0.896 38 E CB -0.321 29.335 29.700 -0.074 0.000 1.012 38 E HN 0.769 nan 8.360 nan 0.000 0.475 39 H N 1.831 120.472 119.070 -0.717 0.000 2.742 39 H HA 0.084 4.641 4.556 0.002 0.000 0.302 39 H C -1.653 173.554 175.328 -0.202 0.000 1.069 39 H CA -1.753 53.919 56.048 -0.627 0.000 1.446 39 H CB 1.475 30.872 29.762 -0.608 0.000 1.462 39 H HN -0.204 nan 8.280 nan 0.000 0.499 40 P HA -0.062 nan 4.420 nan 0.000 0.222 40 P C 1.312 178.329 177.300 -0.472 0.000 1.147 40 P CA 1.179 64.084 63.100 -0.324 0.000 0.790 40 P CB 0.149 31.761 31.700 -0.147 0.000 0.780 41 G N -1.532 106.664 108.800 -1.005 0.000 2.920 41 G HA2 0.377 4.338 3.960 0.002 0.000 0.208 41 G HA3 0.377 4.338 3.960 0.002 0.000 0.208 41 G C 0.636 175.387 174.900 -0.248 0.000 1.159 41 G CA 0.383 45.150 45.100 -0.554 0.000 0.784 41 G HN 0.572 nan 8.290 nan 0.000 0.535 42 G N -0.604 108.053 108.800 -0.240 0.000 2.663 42 G HA2 -0.161 3.801 3.960 0.002 0.000 0.686 42 G HA3 -0.161 3.801 3.960 0.002 0.000 0.686 42 G C 0.245 175.229 174.900 0.140 0.000 1.288 42 G CA 0.059 45.151 45.100 -0.015 0.000 0.836 42 G HN 0.128 nan 8.290 nan 0.000 0.584 43 E N -0.186 120.046 120.200 0.053 0.000 2.060 43 E HA -0.031 4.320 4.350 0.002 0.000 0.189 43 E C 2.276 178.907 176.600 0.052 0.000 0.974 43 E CA 0.999 57.424 56.400 0.042 0.000 0.808 43 E CB 0.019 29.722 29.700 0.004 0.000 0.768 43 E HN 0.679 nan 8.360 nan 0.000 0.453 44 E N 0.397 120.622 120.200 0.042 0.000 2.086 44 E HA -0.229 4.123 4.350 0.002 0.000 0.200 44 E C 2.325 178.957 176.600 0.053 0.000 1.012 44 E CA 1.976 58.399 56.400 0.038 0.000 0.812 44 E CB -0.219 29.497 29.700 0.026 0.000 0.743 44 E HN 0.226 nan 8.360 nan 0.000 0.453 45 V N -0.706 119.257 119.914 0.081 0.000 2.490 45 V HA -0.222 3.899 4.120 0.002 0.000 0.250 45 V C 2.130 178.271 176.094 0.079 0.000 1.061 45 V CA 1.454 63.809 62.300 0.092 0.000 1.064 45 V CB -0.693 31.214 31.823 0.140 0.000 0.670 45 V HN 0.179 nan 8.190 nan 0.000 0.461 46 L N 0.126 121.390 121.223 0.067 0.000 2.072 46 L HA -0.047 4.294 4.340 0.002 0.000 0.205 46 L C 3.017 179.906 176.870 0.031 0.000 1.079 46 L CA 1.993 56.848 54.840 0.025 0.000 0.752 46 L CB -0.732 41.315 42.059 -0.019 0.000 0.906 46 L HN 0.368 nan 8.230 nan 0.000 0.436 47 R N 1.094 121.614 120.500 0.033 0.000 2.094 47 R HA -0.273 4.068 4.340 0.002 0.000 0.239 47 R C 2.043 178.359 176.300 0.027 0.000 1.137 47 R CA 2.278 58.394 56.100 0.027 0.000 0.943 47 R CB -0.438 29.876 30.300 0.022 0.000 0.850 47 R HN 0.382 nan 8.270 nan 0.000 0.433 48 E N 0.223 120.442 120.200 0.030 0.000 2.097 48 E HA -0.235 4.116 4.350 0.002 0.000 0.196 48 E C 1.480 178.098 176.600 0.030 0.000 1.000 48 E CA 1.667 58.084 56.400 0.029 0.000 0.804 48 E CB 0.071 29.791 29.700 0.033 0.000 0.740 48 E HN 0.544 nan 8.360 nan 0.000 0.454 49 Q N -0.432 119.390 119.800 0.036 0.000 2.246 49 Q HA 0.250 4.591 4.340 0.002 0.000 0.202 49 Q C -0.433 175.591 176.000 0.041 0.000 0.883 49 Q CA -0.284 55.542 55.803 0.037 0.000 0.952 49 Q CB 1.063 29.826 28.738 0.041 0.000 1.078 49 Q HN 0.165 nan 8.270 nan 0.000 0.493 50 A N 0.033 122.877 122.820 0.040 0.000 2.511 50 A HA 0.385 4.707 4.320 0.002 0.000 0.242 50 A C 1.276 178.889 177.584 0.050 0.000 1.069 50 A CA 0.913 52.981 52.037 0.053 0.000 0.763 50 A CB -0.240 18.785 19.000 0.042 0.000 1.001 50 A HN 0.546 nan 8.150 nan 0.000 0.498 51 G N 0.256 109.103 108.800 0.078 0.000 2.179 51 G HA2 0.170 4.131 3.960 0.002 0.000 0.260 51 G HA3 0.170 4.131 3.960 0.002 0.000 0.260 51 G C 0.465 175.405 174.900 0.067 0.000 0.977 51 G CA 0.809 45.946 45.100 0.062 0.000 0.641 51 G HN 2.212 nan 8.290 nan 0.000 0.533 52 A N -0.814 122.046 122.820 0.067 0.000 2.414 52 A HA 0.725 5.046 4.320 0.002 0.000 0.278 52 A C -0.685 176.934 177.584 0.058 0.000 1.228 52 A CA 0.256 52.327 52.037 0.056 0.000 0.857 52 A CB 1.167 20.191 19.000 0.040 0.000 1.389 52 A HN 0.362 nan 8.150 nan 0.000 0.452 53 D N 0.184 120.610 120.400 0.043 0.000 2.313 53 D HA 0.512 5.153 4.640 0.002 0.000 0.239 53 D C 0.291 176.598 176.300 0.011 0.000 1.142 53 D CA 0.317 54.333 54.000 0.028 0.000 0.847 53 D CB 1.382 42.196 40.800 0.024 0.000 1.082 53 D HN 0.513 nan 8.370 nan 0.000 0.480 54 A N 3.268 126.084 122.820 -0.005 0.000 2.500 54 A HA 0.144 4.465 4.320 0.002 0.000 0.267 54 A C 1.709 179.294 177.584 0.001 0.000 1.290 54 A CA -0.207 51.835 52.037 0.008 0.000 0.928 54 A CB -0.026 18.983 19.000 0.015 0.000 1.066 54 A HN 0.579 nan 8.150 nan 0.000 0.516 55 T N 0.142 114.652 114.554 -0.074 0.000 2.635 55 T HA -0.232 4.119 4.350 0.002 0.000 0.267 55 T C 1.800 176.495 174.700 -0.009 0.000 1.040 55 T CA 1.981 63.984 62.100 -0.163 0.000 1.156 55 T CB -0.165 68.493 68.868 -0.350 0.000 0.863 55 T HN 0.758 nan 8.240 nan 0.000 0.430 56 E N 0.539 120.742 120.200 0.004 0.000 2.085 56 E HA -0.150 4.201 4.350 0.002 0.000 0.194 56 E C 2.365 179.015 176.600 0.084 0.000 0.994 56 E CA 1.411 57.838 56.400 0.045 0.000 0.801 56 E CB -0.116 29.603 29.700 0.032 0.000 0.743 56 E HN 0.341 nan 8.360 nan 0.000 0.453 57 S N -0.033 115.725 115.700 0.096 0.000 2.356 57 S HA -0.142 4.330 4.470 0.002 0.000 0.223 57 S C 1.499 176.209 174.600 0.182 0.000 1.032 57 S CA 1.071 59.342 58.200 0.118 0.000 1.005 57 S CB -0.491 62.779 63.200 0.117 0.000 0.867 57 S HN 0.397 nan 8.310 nan 0.000 0.449 58 F N 2.696 122.692 119.950 0.077 0.000 2.091 58 F HA -0.176 4.352 4.527 0.002 0.000 0.299 58 F C 2.329 178.277 175.800 0.246 0.000 1.103 58 F CA 1.592 59.669 58.000 0.129 0.000 1.228 58 F CB -0.166 38.779 39.000 -0.091 0.000 0.984 58 F HN 0.092 nan 8.300 nan 0.000 0.477 59 E N 0.135 120.458 120.200 0.205 0.000 2.076 59 E HA -0.147 4.204 4.350 0.002 0.000 0.190 59 E C 1.937 178.562 176.600 0.042 0.000 0.979 59 E CA 1.222 57.697 56.400 0.125 0.000 0.807 59 E CB -0.627 29.190 29.700 0.195 0.000 0.761 59 E HN 0.456 nan 8.360 nan 0.000 0.454 60 D N 0.457 120.886 120.400 0.048 0.000 2.178 60 D HA -0.103 4.538 4.640 0.002 0.000 0.201 60 D C 1.955 178.239 176.300 -0.026 0.000 0.980 60 D CA 0.491 54.501 54.000 0.017 0.000 0.842 60 D CB -0.070 40.746 40.800 0.026 0.000 0.948 60 D HN -0.008 nan 8.370 nan 0.000 0.472 61 V N 0.051 119.935 119.914 -0.051 0.000 2.759 61 V HA -0.034 4.087 4.120 0.002 0.000 0.256 61 V C 1.489 177.449 176.094 -0.223 0.000 1.080 61 V CA 1.205 63.414 62.300 -0.152 0.000 1.101 61 V CB -0.743 30.941 31.823 -0.232 0.000 0.698 61 V HN 0.442 nan 8.190 nan 0.000 0.477 62 G N 0.060 108.755 108.800 -0.174 0.000 2.289 62 G HA2 -0.257 3.704 3.960 0.002 0.000 0.280 62 G HA3 -0.257 3.704 3.960 0.002 0.000 0.280 62 G C -0.177 174.598 174.900 -0.208 0.000 1.089 62 G CA 0.049 45.060 45.100 -0.148 0.000 0.939 62 G HN 0.629 nan 8.290 nan 0.000 0.499 63 H N 0.676 119.540 119.070 -0.344 0.000 2.871 63 H HA 0.427 4.984 4.556 0.002 0.000 0.355 63 H C 1.493 176.731 175.328 -0.149 0.000 1.092 63 H CA 1.097 56.947 56.048 -0.330 0.000 1.420 63 H CB 0.788 30.109 29.762 -0.734 0.000 1.400 63 H HN 0.594 nan 8.280 nan 0.000 0.604 64 S N 2.948 118.686 115.700 0.064 0.000 2.624 64 S HA 0.118 4.589 4.470 0.002 0.000 0.263 64 S C -1.617 173.037 174.600 0.091 0.000 1.287 64 S CA -1.184 57.051 58.200 0.058 0.000 0.990 64 S CB 1.277 64.508 63.200 0.052 0.000 0.950 64 S HN 0.429 nan 8.310 nan 0.000 0.561 65 P HA -0.053 nan 4.420 nan 0.000 0.217 65 P C 0.789 178.134 177.300 0.075 0.000 1.150 65 P CA 1.147 64.285 63.100 0.064 0.000 0.832 65 P CB -0.074 31.649 31.700 0.040 0.000 0.787 66 D N -0.645 119.801 120.400 0.076 0.000 2.178 66 D HA -0.086 4.556 4.640 0.002 0.000 0.202 66 D C 1.910 178.279 176.300 0.116 0.000 0.974 66 D CA 1.330 55.380 54.000 0.082 0.000 0.841 66 D CB -0.319 40.526 40.800 0.076 0.000 0.953 66 D HN 0.093 nan 8.370 nan 0.000 0.478 67 A N 1.153 124.069 122.820 0.159 0.000 1.930 67 A HA -0.138 4.183 4.320 0.002 0.000 0.217 67 A C 2.188 179.890 177.584 0.196 0.000 1.175 67 A CA 0.814 52.986 52.037 0.225 0.000 0.627 67 A CB -0.300 18.900 19.000 0.334 0.000 0.815 67 A HN 0.091 nan 8.150 nan 0.000 0.443 68 R N -0.741 119.876 120.500 0.195 0.000 2.081 68 R HA -0.151 4.190 4.340 0.002 0.000 0.235 68 R C 2.240 178.568 176.300 0.046 0.000 1.131 68 R CA 1.544 57.732 56.100 0.146 0.000 0.960 68 R CB -0.222 30.159 30.300 0.134 0.000 0.856 68 R HN 0.597 nan 8.270 nan 0.000 0.436 69 E N 1.147 121.377 120.200 0.050 0.000 2.077 69 E HA -0.184 4.167 4.350 0.002 0.000 0.193 69 E C 1.882 178.491 176.600 0.014 0.000 0.989 69 E CA 1.324 57.737 56.400 0.022 0.000 0.800 69 E CB -0.144 29.573 29.700 0.029 0.000 0.746 69 E HN 0.180 nan 8.360 nan 0.000 0.452 70 M N 0.225 119.849 119.600 0.041 0.000 2.202 70 M HA -0.186 4.295 4.480 0.002 0.000 0.262 70 M C 1.998 178.298 176.300 -0.000 0.000 1.063 70 M CA 2.029 57.353 55.300 0.042 0.000 1.097 70 M CB -0.224 32.447 32.600 0.119 0.000 1.382 70 M HN 0.268 nan 8.290 nan 0.000 0.413 71 S N -0.026 115.652 115.700 -0.036 0.000 2.423 71 S HA -0.147 4.324 4.470 0.002 0.000 0.231 71 S C 1.666 176.350 174.600 0.140 0.000 1.014 71 S CA 1.157 59.325 58.200 -0.052 0.000 0.965 71 S CB -0.501 62.487 63.200 -0.353 0.000 0.785 71 S HN 0.565 nan 8.310 nan 0.000 0.495 72 K N 1.783 122.218 120.400 0.058 0.000 2.074 72 K HA -0.231 4.091 4.320 0.002 0.000 0.209 72 K C 2.550 179.154 176.600 0.007 0.000 1.048 72 K CA 1.856 58.177 56.287 0.057 0.000 0.926 72 K CB -0.386 32.102 32.500 -0.021 0.000 0.713 72 K HN 0.819 nan 8.250 nan 0.000 0.444 73 Q N -0.291 119.400 119.800 -0.181 0.000 2.508 73 Q HA -0.165 4.176 4.340 0.002 0.000 0.214 73 Q C 0.558 176.265 176.000 -0.488 0.000 0.979 73 Q CA 1.377 56.959 55.803 -0.368 0.000 0.911 73 Q CB -0.056 28.351 28.738 -0.551 0.000 0.969 73 Q HN 0.459 nan 8.270 nan 0.000 0.504 74 Y N -1.155 119.178 120.300 0.055 0.000 2.467 74 Y HA 0.174 4.725 4.550 0.002 0.000 0.250 74 Y C 0.065 175.966 175.900 0.001 0.000 1.155 74 Y CA -1.286 56.836 58.100 0.037 0.000 1.249 74 Y CB 0.153 38.627 38.460 0.024 0.000 1.146 74 Y HN 0.145 nan 8.280 nan 0.000 0.524 75 Y N 3.164 123.407 120.300 -0.095 0.000 2.632 75 Y HA 0.138 4.689 4.550 0.002 0.000 0.329 75 Y C 1.049 176.731 175.900 -0.363 0.000 1.174 75 Y CA -0.824 56.960 58.100 -0.526 0.000 1.469 75 Y CB 0.390 38.593 38.460 -0.428 0.000 1.242 75 Y HN 0.271 nan 8.280 nan 0.000 0.540 76 I N 2.669 122.773 120.570 -0.776 0.000 4.327 76 I HA 0.702 4.873 4.170 0.002 0.000 0.331 76 I C 0.608 176.335 176.117 -0.649 0.000 1.348 76 I CA 0.291 61.208 61.300 -0.639 0.000 1.152 76 I CB 0.523 38.220 38.000 -0.505 0.000 1.151 76 I HN 0.716 nan 8.210 nan 0.000 0.410 77 G N 0.357 108.616 108.800 -0.902 0.000 2.313 77 G HA2 0.258 4.219 3.960 0.002 0.000 0.296 77 G HA3 0.258 4.219 3.960 0.002 0.000 0.296 77 G C -2.361 172.422 174.900 -0.196 0.000 1.356 77 G CA -0.573 44.203 45.100 -0.541 0.000 0.833 77 G HN 0.005 nan 8.290 nan 0.000 0.552 78 D N -0.924 119.441 120.400 -0.059 0.000 2.326 78 D HA 0.583 5.225 4.640 0.002 0.000 0.251 78 D C 0.384 176.838 176.300 0.257 0.000 1.023 78 D CA -0.270 53.812 54.000 0.137 0.000 0.966 78 D CB 2.022 42.883 40.800 0.102 0.000 1.156 78 D HN 0.249 nan 8.370 nan 0.000 0.494 79 V N 1.149 121.218 119.914 0.258 0.000 2.686 79 V HA 0.033 4.154 4.120 0.002 0.000 0.295 79 V C 0.318 176.562 176.094 0.250 0.000 1.055 79 V CA -0.200 62.251 62.300 0.252 0.000 1.050 79 V CB 0.717 32.649 31.823 0.181 0.000 0.984 79 V HN 0.529 nan 8.190 nan 0.000 0.482 80 H N 7.191 126.321 119.070 0.100 0.000 3.070 80 H HA 0.047 4.604 4.556 0.002 0.000 0.313 80 H C -1.678 173.535 175.328 -0.191 0.000 0.997 80 H CA -0.686 55.264 56.048 -0.164 0.000 1.438 80 H CB 1.031 30.735 29.762 -0.098 0.000 1.455 80 H HN 0.422 nan 8.280 nan 0.000 0.575 81 P HA -0.225 nan 4.420 nan 0.000 0.216 81 P C 0.797 178.113 177.300 0.026 0.000 1.154 81 P CA 1.707 64.687 63.100 -0.201 0.000 0.865 81 P CB 0.207 31.703 31.700 -0.340 0.000 0.789 82 N N -1.095 117.760 118.700 0.259 0.000 2.417 82 N HA -0.139 4.603 4.740 0.002 0.000 0.187 82 N C 0.866 176.427 175.510 0.085 0.000 1.027 82 N CA 1.199 54.349 53.050 0.167 0.000 0.891 82 N CB -0.542 38.001 38.487 0.092 0.000 0.956 82 N HN 0.219 nan 8.380 nan 0.000 0.442 83 D N -0.665 119.799 120.400 0.107 0.000 2.433 83 D HA 0.135 4.777 4.640 0.002 0.000 0.211 83 D C -0.053 176.287 176.300 0.068 0.000 1.114 83 D CA -0.076 53.968 54.000 0.074 0.000 0.837 83 D CB 0.569 41.423 40.800 0.090 0.000 0.984 83 D HN 0.193 nan 8.370 nan 0.000 0.505 84 L N 2.334 123.594 121.223 0.062 0.000 2.410 84 L HA 0.120 4.462 4.340 0.002 0.000 0.273 84 L C 0.955 177.853 176.870 0.047 0.000 1.152 84 L CA -0.216 54.658 54.840 0.058 0.000 0.855 84 L CB 0.589 42.679 42.059 0.053 0.000 1.129 84 L HN -0.158 nan 8.230 nan 0.000 0.463 85 K N 3.105 123.534 120.400 0.047 0.000 2.237 85 K HA 0.515 4.836 4.320 0.002 0.000 0.270 85 K C -2.096 174.527 176.600 0.038 0.000 1.015 85 K CA -1.502 54.809 56.287 0.039 0.000 0.949 85 K CB -0.207 32.316 32.500 0.038 0.000 0.976 85 K HN 0.267 nan 8.250 nan 0.000 0.472 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.118 63.100 0.029 0.000 0.800 86 P CB 0.000 31.715 31.700 0.024 0.000 0.726