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 2zdo_1_C DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAEARL TLTKGTAKDI IERFYTRHGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK SDVFKAAHKH VRSKNEDESS PIINNKVITY DATA SEQUENCE DIGYSYMK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.697 174.700 -0.005 0.000 1.109 0 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 0 T CB 0.000 68.876 68.868 0.014 0.000 0.612 1 M N 2.174 121.779 119.600 0.007 0.000 3.655 1 M HA -0.167 4.314 4.480 0.002 0.000 0.163 1 M C 0.184 176.520 176.300 0.061 0.000 1.450 1 M CA 0.620 55.929 55.300 0.015 0.000 0.973 1 M CB -0.685 31.885 32.600 -0.049 0.000 1.310 1 M HN 0.099 nan 8.290 nan 0.000 0.488 2 K N 0.369 120.855 120.400 0.143 0.000 2.402 2 K HA 0.391 4.712 4.320 0.002 0.000 0.203 2 K C -0.305 176.463 176.600 0.279 0.000 1.077 2 K CA 0.485 56.874 56.287 0.171 0.000 1.051 2 K CB 1.046 33.642 32.500 0.160 0.000 0.907 2 K HN 0.473 nan 8.250 nan 0.000 0.554 3 F N 1.078 121.115 119.950 0.144 0.000 2.581 3 F HA 0.486 5.015 4.527 0.003 0.000 0.311 3 F C -1.489 174.456 175.800 0.241 0.000 1.113 3 F CA -0.960 57.145 58.000 0.176 0.000 0.935 3 F CB 1.796 40.900 39.000 0.173 0.000 1.232 3 F HN -0.254 nan 8.300 nan 0.000 0.445 4 M N 5.419 124.754 119.600 -0.442 0.000 2.326 4 M HA 0.815 5.297 4.480 0.002 0.000 0.306 4 M C -1.797 174.215 176.300 -0.480 0.000 1.054 4 M CA -0.536 54.640 55.300 -0.207 0.000 0.922 4 M CB 1.789 34.325 32.600 -0.107 0.000 1.632 4 M HN 0.796 nan 8.290 nan 0.000 0.436 5 A N 3.761 126.464 122.820 -0.194 0.000 2.342 5 A HA 0.665 4.986 4.320 0.002 0.000 0.323 5 A C -1.266 176.348 177.584 0.049 0.000 1.125 5 A CA -0.569 51.292 52.037 -0.292 0.000 0.785 5 A CB 1.298 19.746 19.000 -0.920 0.000 1.221 5 A HN 0.851 nan 8.150 nan 0.000 0.463 6 E N 1.929 122.190 120.200 0.101 0.000 2.210 6 E HA 0.635 4.986 4.350 0.002 0.000 0.266 6 E C -0.853 175.853 176.600 0.176 0.000 0.883 6 E CA -0.790 55.711 56.400 0.170 0.000 0.761 6 E CB 1.770 31.606 29.700 0.226 0.000 1.156 6 E HN 0.788 nan 8.360 nan 0.000 0.412 7 A N 5.279 128.222 122.820 0.205 0.000 2.249 7 A HA 0.389 4.710 4.320 0.002 0.000 0.314 7 A C -0.330 177.341 177.584 0.144 0.000 1.290 7 A CA -0.649 51.512 52.037 0.207 0.000 0.893 7 A CB 0.545 19.719 19.000 0.290 0.000 1.165 7 A HN 0.669 nan 8.150 nan 0.000 0.530 8 R N 3.700 124.269 120.500 0.115 0.000 2.229 8 R HA 0.557 4.898 4.340 0.002 0.000 0.332 8 R C -1.434 174.913 176.300 0.078 0.000 0.989 8 R CA -0.355 55.795 56.100 0.084 0.000 0.842 8 R CB 0.391 30.732 30.300 0.067 0.000 1.119 8 R HN 0.735 nan 8.270 nan 0.000 0.456 9 L N 3.923 125.193 121.223 0.079 0.000 2.296 9 L HA 0.394 4.735 4.340 0.002 0.000 0.286 9 L C -0.107 176.794 176.870 0.051 0.000 1.023 9 L CA -0.813 54.073 54.840 0.077 0.000 0.812 9 L CB 2.079 44.207 42.059 0.114 0.000 1.223 9 L HN 0.585 nan 8.230 nan 0.000 0.421 10 T N 4.846 119.408 114.554 0.012 0.000 2.743 10 T HA 0.610 4.961 4.350 0.002 0.000 0.293 10 T C -0.061 174.636 174.700 -0.005 0.000 0.945 10 T CA -0.272 61.810 62.100 -0.029 0.000 1.030 10 T CB 0.683 69.452 68.868 -0.165 0.000 0.912 10 T HN 0.283 nan 8.240 nan 0.000 0.483 11 L N 2.101 123.370 121.223 0.076 0.000 2.341 11 L HA 0.478 4.820 4.340 0.002 0.000 0.267 11 L C 0.626 177.626 176.870 0.216 0.000 1.009 11 L CA -1.274 53.636 54.840 0.118 0.000 0.819 11 L CB 1.597 43.728 42.059 0.119 0.000 1.323 11 L HN 0.486 nan 8.230 nan 0.000 0.425 12 T N 1.211 115.882 114.554 0.195 0.000 2.849 12 T HA -0.059 4.293 4.350 0.002 0.000 0.289 12 T C 0.258 175.056 174.700 0.162 0.000 1.010 12 T CA 0.134 62.362 62.100 0.214 0.000 1.161 12 T CB 0.001 68.951 68.868 0.137 0.000 0.989 12 T HN 0.331 nan 8.240 nan 0.000 0.523 13 K N 2.328 122.807 120.400 0.132 0.000 2.491 13 K HA 0.239 4.561 4.320 0.002 0.000 0.279 13 K C 1.324 177.955 176.600 0.052 0.000 1.026 13 K CA 1.287 57.611 56.287 0.063 0.000 1.070 13 K CB -0.553 31.935 32.500 -0.019 0.000 0.887 13 K HN 0.860 nan 8.250 nan 0.000 0.481 14 G N 2.280 111.112 108.800 0.054 0.000 2.175 14 G HA2 -0.285 3.677 3.960 0.002 0.000 0.244 14 G HA3 -0.285 3.677 3.960 0.002 0.000 0.244 14 G C 0.609 175.543 174.900 0.056 0.000 0.982 14 G CA 0.592 45.720 45.100 0.046 0.000 0.641 14 G HN 0.806 nan 8.290 nan 0.000 0.527 15 T N -2.615 111.982 114.554 0.071 0.000 3.054 15 T HA 0.640 4.991 4.350 0.002 0.000 0.255 15 T C 2.295 177.049 174.700 0.089 0.000 1.035 15 T CA 1.332 63.477 62.100 0.076 0.000 0.941 15 T CB 0.502 69.419 68.868 0.081 0.000 1.026 15 T HN 1.285 nan 8.240 nan 0.000 0.533 16 A N 2.931 125.805 122.820 0.091 0.000 1.883 16 A HA -0.085 4.236 4.320 0.002 0.000 0.217 16 A C 2.387 180.037 177.584 0.109 0.000 1.186 16 A CA 1.236 53.333 52.037 0.101 0.000 0.624 16 A CB -0.465 18.587 19.000 0.087 0.000 0.822 16 A HN 0.325 nan 8.150 nan 0.000 0.444 17 K N 0.022 120.477 120.400 0.092 0.000 2.044 17 K HA -0.224 4.097 4.320 0.002 0.000 0.210 17 K C 1.687 178.354 176.600 0.112 0.000 1.049 17 K CA 1.884 58.230 56.287 0.098 0.000 0.927 17 K CB -0.787 31.756 32.500 0.072 0.000 0.713 17 K HN 0.648 nan 8.250 nan 0.000 0.443 18 D N 0.619 121.075 120.400 0.094 0.000 2.144 18 D HA -0.124 4.518 4.640 0.002 0.000 0.199 18 D C 1.778 178.149 176.300 0.118 0.000 0.984 18 D CA 0.725 54.779 54.000 0.089 0.000 0.834 18 D CB 0.120 40.959 40.800 0.065 0.000 0.955 18 D HN -0.001 nan 8.370 nan 0.000 0.465 19 I N 0.526 121.184 120.570 0.147 0.000 2.252 19 I HA -0.162 4.010 4.170 0.002 0.000 0.245 19 I C 2.421 178.743 176.117 0.341 0.000 1.102 19 I CA 0.769 62.192 61.300 0.205 0.000 1.385 19 I CB -0.839 37.293 38.000 0.221 0.000 1.064 19 I HN 0.195 nan 8.210 nan 0.000 0.414 20 I N 0.749 121.505 120.570 0.310 0.000 2.286 20 I HA -0.269 3.902 4.170 0.002 0.000 0.248 20 I C 2.333 178.711 176.117 0.433 0.000 1.115 20 I CA 1.240 62.759 61.300 0.365 0.000 1.392 20 I CB -0.282 37.838 38.000 0.199 0.000 1.065 20 I HN 0.266 nan 8.210 nan 0.000 0.418 21 E N 0.521 120.917 120.200 0.326 0.000 2.268 21 E HA -0.184 4.168 4.350 0.002 0.000 0.195 21 E C 2.178 178.963 176.600 0.308 0.000 0.995 21 E CA 0.588 57.198 56.400 0.350 0.000 0.836 21 E CB -0.014 29.782 29.700 0.160 0.000 0.763 21 E HN 0.476 nan 8.360 nan 0.000 0.491 22 R N -0.154 120.447 120.500 0.169 0.000 2.193 22 R HA -0.093 4.248 4.340 0.002 0.000 0.229 22 R C 1.594 177.830 176.300 -0.105 0.000 1.110 22 R CA 0.868 56.956 56.100 -0.020 0.000 0.988 22 R CB -0.176 30.015 30.300 -0.182 0.000 0.871 22 R HN 0.172 nan 8.270 nan 0.000 0.458 23 F N -1.131 118.881 119.950 0.103 0.000 2.748 23 F HA -0.014 4.514 4.527 0.002 0.000 0.299 23 F C 1.329 177.086 175.800 -0.071 0.000 1.154 23 F CA 0.458 58.463 58.000 0.010 0.000 1.446 23 F CB -0.143 38.834 39.000 -0.038 0.000 1.112 23 F HN -0.038 nan 8.300 nan 0.000 0.584 24 Y N -0.106 120.254 120.300 0.100 0.000 2.421 24 Y HA -0.073 4.479 4.550 0.002 0.000 0.292 24 Y C 1.112 176.989 175.900 -0.038 0.000 1.136 24 Y CA 0.672 58.791 58.100 0.030 0.000 1.255 24 Y CB -0.568 37.903 38.460 0.019 0.000 0.991 24 Y HN -0.265 nan 8.280 nan 0.000 0.552 25 T N 2.735 117.313 114.554 0.040 0.000 2.733 25 T HA 0.273 4.624 4.350 0.002 0.000 0.294 25 T C 0.113 174.606 174.700 -0.345 0.000 0.956 25 T CA -0.834 61.181 62.100 -0.141 0.000 0.987 25 T CB 0.586 69.347 68.868 -0.178 0.000 0.920 25 T HN -0.115 nan 8.240 nan 0.000 0.470 26 R N 1.894 122.222 120.500 -0.288 0.000 2.582 26 R HA 0.227 4.569 4.340 0.002 0.000 0.271 26 R C 0.701 176.716 176.300 -0.474 0.000 1.078 26 R CA -0.249 55.684 56.100 -0.278 0.000 1.127 26 R CB 0.252 30.474 30.300 -0.130 0.000 1.038 26 R HN 0.694 nan 8.270 nan 0.000 0.500 27 H N -0.254 118.797 119.070 -0.031 0.000 2.916 27 H HA 0.207 4.765 4.556 0.002 0.000 0.262 27 H C 0.801 176.145 175.328 0.027 0.000 1.178 27 H CA 0.547 56.587 56.048 -0.014 0.000 1.090 27 H CB 1.218 30.955 29.762 -0.043 0.000 1.657 27 H HN 0.895 nan 8.280 nan 0.000 0.601 28 G N 1.203 110.052 108.800 0.082 0.000 2.229 28 G HA2 -0.243 3.718 3.960 0.002 0.000 0.189 28 G HA3 -0.243 3.718 3.960 0.002 0.000 0.189 28 G C 1.085 176.017 174.900 0.054 0.000 1.000 28 G CA 0.180 45.328 45.100 0.081 0.000 0.663 28 G HN 0.401 nan 8.290 nan 0.000 0.493 29 I N 1.639 122.189 120.570 -0.032 0.000 2.423 29 I HA -0.140 4.031 4.170 0.002 0.000 0.254 29 I C 2.702 178.543 176.117 -0.460 0.000 1.151 29 I CA 2.287 63.376 61.300 -0.352 0.000 1.421 29 I CB 0.038 37.537 38.000 -0.835 0.000 1.079 29 I HN 0.464 nan 8.210 nan 0.000 0.431 30 E N 0.435 120.482 120.200 -0.255 0.000 2.338 30 E HA -0.223 4.128 4.350 0.002 0.000 0.197 30 E C 1.710 178.345 176.600 0.058 0.000 1.007 30 E CA 1.630 58.019 56.400 -0.020 0.000 0.849 30 E CB -0.867 28.843 29.700 0.016 0.000 0.774 30 E HN 0.615 nan 8.360 nan 0.000 0.506 31 T N -0.732 113.846 114.554 0.039 0.000 3.088 31 T HA 0.138 4.490 4.350 0.002 0.000 0.259 31 T C 1.169 175.932 174.700 0.106 0.000 1.122 31 T CA -0.153 61.989 62.100 0.071 0.000 1.095 31 T CB -0.343 68.567 68.868 0.070 0.000 0.930 31 T HN 0.048 nan 8.240 nan 0.000 0.508 32 L N 2.187 123.491 121.223 0.135 0.000 2.313 32 L HA 0.380 4.722 4.340 0.002 0.000 0.282 32 L C 1.791 178.784 176.870 0.206 0.000 1.092 32 L CA -0.533 54.428 54.840 0.201 0.000 0.831 32 L CB 1.026 43.266 42.059 0.302 0.000 1.159 32 L HN 0.071 nan 8.230 nan 0.000 0.442 33 E N 3.068 123.368 120.200 0.167 0.000 2.160 33 E HA -0.165 4.187 4.350 0.002 0.000 0.195 33 E C 1.812 178.510 176.600 0.163 0.000 0.991 33 E CA 1.708 58.188 56.400 0.134 0.000 0.810 33 E CB 0.085 29.848 29.700 0.105 0.000 0.742 33 E HN 0.792 nan 8.360 nan 0.000 0.466 34 G N -1.086 107.866 108.800 0.254 0.000 2.985 34 G HA2 -0.063 3.898 3.960 0.002 0.000 0.209 34 G HA3 -0.063 3.898 3.960 0.002 0.000 0.209 34 G C 0.014 175.171 174.900 0.429 0.000 1.165 34 G CA -0.252 45.047 45.100 0.331 0.000 0.776 34 G HN 0.241 nan 8.290 nan 0.000 0.541 35 F N 1.377 121.377 119.950 0.082 0.000 2.411 35 F HA 0.435 4.963 4.527 0.002 0.000 0.350 35 F C 0.357 175.981 175.800 -0.294 0.000 1.114 35 F CA -1.442 56.329 58.000 -0.381 0.000 1.135 35 F CB 1.536 40.205 39.000 -0.552 0.000 1.120 35 F HN -0.100 nan 8.300 nan 0.000 0.495 36 D N 3.164 122.918 120.400 -1.078 0.000 2.422 36 D HA 0.303 4.945 4.640 0.002 0.000 0.218 36 D C 0.727 176.371 176.300 -1.093 0.000 1.047 36 D CA 0.847 54.362 54.000 -0.808 0.000 0.885 36 D CB 0.844 41.384 40.800 -0.433 0.000 1.035 36 D HN 0.700 nan 8.370 nan 0.000 0.502 37 G N 0.376 108.135 108.800 -1.735 0.000 2.316 37 G HA2 0.466 4.428 3.960 0.002 0.000 0.296 37 G HA3 0.466 4.428 3.960 0.002 0.000 0.296 37 G C -1.581 172.907 174.900 -0.687 0.000 1.399 37 G CA -0.548 43.891 45.100 -1.102 0.000 0.833 37 G HN 0.021 nan 8.290 nan 0.000 0.565 38 M N -1.234 118.109 119.600 -0.428 0.000 2.578 38 M HA 0.880 5.362 4.480 0.002 0.000 0.276 38 M C -2.079 173.911 176.300 -0.517 0.000 1.245 38 M CA -0.902 54.263 55.300 -0.225 0.000 0.871 38 M CB 2.497 35.108 32.600 0.018 0.000 1.722 38 M HN 0.414 nan 8.290 nan 0.000 0.473 39 F N 0.445 120.325 119.950 -0.117 0.000 2.569 39 F HA 0.730 5.259 4.527 0.002 0.000 0.312 39 F C -0.851 174.845 175.800 -0.174 0.000 1.109 39 F CA -0.839 57.078 58.000 -0.138 0.000 0.919 39 F CB 2.616 41.540 39.000 -0.127 0.000 1.211 39 F HN 0.370 nan 8.300 nan 0.000 0.446 40 V N 1.898 121.784 119.914 -0.047 0.000 2.409 40 V HA 0.626 4.748 4.120 0.002 0.000 0.291 40 V C -0.297 175.752 176.094 -0.075 0.000 1.020 40 V CA -0.668 61.519 62.300 -0.188 0.000 0.848 40 V CB 1.637 33.191 31.823 -0.448 0.000 0.990 40 V HN 0.854 nan 8.190 nan 0.000 0.430 41 T N 1.713 116.233 114.554 -0.056 0.000 2.932 41 T HA 0.711 5.062 4.350 0.002 0.000 0.289 41 T C -0.771 173.921 174.700 -0.013 0.000 1.039 41 T CA -0.768 61.319 62.100 -0.022 0.000 1.024 41 T CB 2.288 71.139 68.868 -0.028 0.000 1.090 41 T HN 0.609 nan 8.240 nan 0.000 0.496 42 Q N 1.103 120.906 119.800 0.004 0.000 2.325 42 Q HA 0.418 4.759 4.340 0.002 0.000 0.270 42 Q C -1.012 174.998 176.000 0.017 0.000 1.020 42 Q CA -0.598 55.217 55.803 0.020 0.000 0.785 42 Q CB 1.432 30.190 28.738 0.033 0.000 1.259 42 Q HN 0.824 nan 8.270 nan 0.000 0.452 43 T N 4.379 118.946 114.554 0.022 0.000 2.888 43 T HA 0.212 4.564 4.350 0.002 0.000 0.301 43 T C 0.342 175.056 174.700 0.022 0.000 1.001 43 T CA -0.056 62.055 62.100 0.019 0.000 1.147 43 T CB 0.176 69.061 68.868 0.027 0.000 0.931 43 T HN 0.477 nan 8.240 nan 0.000 0.541 44 L N 2.823 124.054 121.223 0.014 0.000 2.439 44 L HA 0.279 4.620 4.340 0.002 0.000 0.261 44 L C 1.126 178.006 176.870 0.016 0.000 1.153 44 L CA -0.440 54.408 54.840 0.014 0.000 0.808 44 L CB 0.149 42.212 42.059 0.007 0.000 1.126 44 L HN 0.795 nan 8.230 nan 0.000 0.460 45 E N -0.253 119.956 120.200 0.015 0.000 2.586 45 E HA -0.199 4.152 4.350 0.002 0.000 0.259 45 E C -0.729 175.882 176.600 0.019 0.000 1.107 45 E CA 0.056 56.464 56.400 0.013 0.000 0.754 45 E CB -0.878 28.828 29.700 0.010 0.000 1.335 45 E HN 0.417 nan 8.360 nan 0.000 0.411 46 Q N 0.527 120.343 119.800 0.027 0.000 2.294 46 Q HA 0.081 4.422 4.340 0.002 0.000 0.257 46 Q C 1.265 177.277 176.000 0.020 0.000 0.955 46 Q CA 0.393 56.220 55.803 0.040 0.000 0.936 46 Q CB 1.037 29.815 28.738 0.066 0.000 1.188 46 Q HN 0.508 nan 8.270 nan 0.000 0.420 47 E N 2.055 122.260 120.200 0.008 0.000 2.005 47 E HA -0.172 4.180 4.350 0.002 0.000 0.191 47 E C 0.010 176.548 176.600 -0.104 0.000 0.987 47 E CA 1.093 57.473 56.400 -0.034 0.000 0.814 47 E CB 0.084 29.766 29.700 -0.029 0.000 0.772 47 E HN 0.370 nan 8.360 nan 0.000 0.453 48 D N -0.839 119.454 120.400 -0.178 0.000 2.327 48 D HA 0.189 4.831 4.640 0.002 0.000 0.205 48 D C -0.210 175.572 176.300 -0.863 0.000 0.989 48 D CA 0.491 54.170 54.000 -0.535 0.000 0.873 48 D CB 0.368 40.752 40.800 -0.693 0.000 0.955 48 D HN 0.066 nan 8.370 nan 0.000 0.515 49 F N 0.282 120.245 119.950 0.022 0.000 2.643 49 F HA 0.300 4.828 4.527 0.002 0.000 0.314 49 F C 0.076 175.893 175.800 0.028 0.000 1.096 49 F CA -1.256 56.760 58.000 0.026 0.000 0.953 49 F CB 1.158 40.175 39.000 0.029 0.000 1.345 49 F HN -0.430 nan 8.300 nan 0.000 0.468 50 D N 0.740 121.282 120.400 0.237 0.000 2.283 50 D HA 0.258 4.899 4.640 0.002 0.000 0.248 50 D C -0.830 175.556 176.300 0.145 0.000 1.072 50 D CA -0.138 53.951 54.000 0.149 0.000 0.929 50 D CB 1.522 42.392 40.800 0.117 0.000 1.182 50 D HN 0.543 nan 8.370 nan 0.000 0.433 51 E N 0.898 121.160 120.200 0.102 0.000 2.218 51 E HA 0.447 4.799 4.350 0.002 0.000 0.263 51 E C -1.641 174.996 176.600 0.061 0.000 0.879 51 E CA -0.692 55.757 56.400 0.081 0.000 0.762 51 E CB 1.391 31.134 29.700 0.072 0.000 1.166 51 E HN 0.048 nan 8.360 nan 0.000 0.415 52 V N 4.892 124.842 119.914 0.059 0.000 2.448 52 V HA 0.394 4.515 4.120 0.002 0.000 0.295 52 V C -0.465 175.644 176.094 0.026 0.000 1.025 52 V CA -0.748 61.574 62.300 0.038 0.000 0.859 52 V CB 1.780 33.635 31.823 0.054 0.000 0.988 52 V HN 0.620 nan 8.190 nan 0.000 0.431 53 K N 5.153 125.551 120.400 -0.003 0.000 2.221 53 K HA 0.688 5.009 4.320 0.002 0.000 0.258 53 K C -1.178 175.395 176.600 -0.045 0.000 0.944 53 K CA -0.585 55.705 56.287 0.005 0.000 0.823 53 K CB 2.423 34.931 32.500 0.014 0.000 1.113 53 K HN 0.504 nan 8.250 nan 0.000 0.431 54 I N 4.415 124.979 120.570 -0.009 0.000 2.328 54 I HA 0.246 4.417 4.170 0.002 0.000 0.287 54 I C -0.560 175.604 176.117 0.078 0.000 1.012 54 I CA -0.584 60.693 61.300 -0.039 0.000 1.195 54 I CB 0.657 38.664 38.000 0.012 0.000 1.350 54 I HN 0.292 nan 8.210 nan 0.000 0.464 55 L N 6.530 127.798 121.223 0.074 0.000 2.282 55 L HA 0.573 4.915 4.340 0.002 0.000 0.288 55 L C 0.140 177.090 176.870 0.133 0.000 1.033 55 L CA -0.486 54.419 54.840 0.109 0.000 0.807 55 L CB 1.528 43.632 42.059 0.075 0.000 1.209 55 L HN 0.594 nan 8.230 nan 0.000 0.423 56 T N 0.090 114.737 114.554 0.154 0.000 2.841 56 T HA 0.717 5.068 4.350 0.002 0.000 0.283 56 T C -0.484 174.201 174.700 -0.024 0.000 1.000 56 T CA -0.739 61.419 62.100 0.097 0.000 0.977 56 T CB 2.163 71.212 68.868 0.302 0.000 0.979 56 T HN 0.167 nan 8.240 nan 0.000 0.446 57 V N 2.919 122.614 119.914 -0.365 0.000 2.495 57 V HA 0.687 4.808 4.120 0.002 0.000 0.298 57 V C -1.157 174.648 176.094 -0.483 0.000 1.031 57 V CA -0.803 61.341 62.300 -0.261 0.000 0.871 57 V CB 1.268 32.966 31.823 -0.208 0.000 0.988 57 V HN 0.989 nan 8.190 nan 0.000 0.432 58 W N 2.522 123.879 121.300 0.095 0.000 3.031 58 W HA 0.551 5.212 4.660 0.002 0.000 0.337 58 W C 0.976 177.574 176.519 0.131 0.000 1.187 58 W CA -0.857 56.584 57.345 0.160 0.000 1.166 58 W CB 1.872 31.542 29.460 0.349 0.000 1.437 58 W HN 0.364 nan 8.180 nan 0.000 0.551 59 K N 0.681 121.293 120.400 0.353 0.000 2.211 59 K HA -0.016 4.305 4.320 0.002 0.000 0.203 59 K C 0.494 177.222 176.600 0.213 0.000 1.050 59 K CA 1.198 57.617 56.287 0.218 0.000 0.945 59 K CB 0.089 32.685 32.500 0.160 0.000 0.732 59 K HN 0.404 nan 8.250 nan 0.000 0.451 60 S N -1.466 114.376 115.700 0.237 0.000 2.567 60 S HA 0.209 4.680 4.470 0.002 0.000 0.270 60 S C 0.199 174.660 174.600 -0.231 0.000 1.152 60 S CA -1.083 57.154 58.200 0.062 0.000 0.835 60 S CB 1.930 65.139 63.200 0.013 0.000 1.115 60 S HN 0.056 nan 8.310 nan 0.000 0.459 61 K N 0.354 120.370 120.400 -0.640 0.000 2.063 61 K HA -0.214 4.107 4.320 0.002 0.000 0.208 61 K C 1.983 178.212 176.600 -0.617 0.000 1.048 61 K CA 2.076 57.554 56.287 -1.347 0.000 0.928 61 K CB -0.367 31.588 32.500 -0.908 0.000 0.713 61 K HN 0.621 nan 8.250 nan 0.000 0.442 62 Q N 0.424 120.030 119.800 -0.324 0.000 2.096 62 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 62 Q C 1.774 177.670 176.000 -0.174 0.000 0.982 62 Q CA 1.981 57.666 55.803 -0.198 0.000 0.850 62 Q CB -0.346 28.327 28.738 -0.108 0.000 0.901 62 Q HN 0.431 nan 8.270 nan 0.000 0.422 63 A N -0.253 122.498 122.820 -0.116 0.000 1.883 63 A HA -0.193 4.128 4.320 0.002 0.000 0.217 63 A C 1.983 179.368 177.584 -0.331 0.000 1.186 63 A CA 1.599 53.628 52.037 -0.013 0.000 0.624 63 A CB -1.075 18.099 19.000 0.289 0.000 0.822 63 A HN 0.607 nan 8.150 nan 0.000 0.444 64 F N 1.977 121.376 119.950 -0.918 0.000 2.113 64 F HA -0.168 4.360 4.527 0.002 0.000 0.297 64 F C 2.691 178.226 175.800 -0.441 0.000 1.103 64 F CA 2.498 59.764 58.000 -1.222 0.000 1.248 64 F CB -0.847 37.495 39.000 -1.098 0.000 0.999 64 F HN 0.327 nan 8.300 nan 0.000 0.475 65 T N -2.300 111.908 114.554 -0.577 0.000 2.821 65 T HA -0.165 4.186 4.350 0.002 0.000 0.267 65 T C 1.626 176.071 174.700 -0.426 0.000 1.046 65 T CA 1.442 63.202 62.100 -0.567 0.000 1.139 65 T CB -0.749 67.933 68.868 -0.310 0.000 0.871 65 T HN 0.211 nan 8.240 nan 0.000 0.454 66 D N 0.285 120.521 120.400 -0.272 0.000 2.149 66 D HA -0.063 4.578 4.640 0.002 0.000 0.198 66 D C 1.407 177.644 176.300 -0.105 0.000 0.990 66 D CA 0.883 54.789 54.000 -0.155 0.000 0.839 66 D CB -0.560 40.205 40.800 -0.058 0.000 0.948 66 D HN 0.626 nan 8.370 nan 0.000 0.460 67 W N 1.564 122.695 121.300 -0.281 0.000 2.358 67 W HA -0.076 4.585 4.660 0.002 0.000 0.303 67 W C 1.943 178.317 176.519 -0.242 0.000 1.208 67 W CA 0.953 58.221 57.345 -0.129 0.000 1.274 67 W CB -0.534 28.946 29.460 0.033 0.000 1.138 67 W HN -0.093 nan 8.180 nan 0.000 0.515 68 L N 1.136 121.911 121.223 -0.746 0.000 2.081 68 L HA -0.258 4.083 4.340 0.002 0.000 0.212 68 L C 2.222 178.422 176.870 -1.116 0.000 1.080 68 L CA 2.250 56.302 54.840 -1.313 0.000 0.754 68 L CB -0.933 40.487 42.059 -1.063 0.000 0.893 68 L HN 0.146 nan 8.230 nan 0.000 0.433 69 K N -0.554 119.477 120.400 -0.615 0.000 2.397 69 K HA 0.134 4.455 4.320 0.002 0.000 0.202 69 K C 0.569 177.020 176.600 -0.247 0.000 1.022 69 K CA -0.141 55.906 56.287 -0.400 0.000 1.141 69 K CB 0.315 32.642 32.500 -0.288 0.000 0.857 69 K HN 0.150 nan 8.250 nan 0.000 0.514 70 S N -0.085 115.475 115.700 -0.233 0.000 2.646 70 S HA 0.155 4.627 4.470 0.002 0.000 0.276 70 S C 0.355 174.943 174.600 -0.020 0.000 1.222 70 S CA -0.575 57.581 58.200 -0.074 0.000 1.014 70 S CB 1.441 64.659 63.200 0.030 0.000 0.991 70 S HN 0.063 nan 8.310 nan 0.000 0.533 71 D N 0.886 121.298 120.400 0.020 0.000 2.123 71 D HA -0.132 4.510 4.640 0.002 0.000 0.196 71 D C 2.089 178.428 176.300 0.066 0.000 0.992 71 D CA 1.787 55.807 54.000 0.034 0.000 0.833 71 D CB -0.734 40.086 40.800 0.033 0.000 0.954 71 D HN 0.560 nan 8.370 nan 0.000 0.455 72 V N -0.960 119.028 119.914 0.124 0.000 2.515 72 V HA -0.189 3.932 4.120 0.002 0.000 0.250 72 V C 2.221 178.423 176.094 0.180 0.000 1.058 72 V CA 1.206 63.616 62.300 0.184 0.000 1.064 72 V CB -1.174 30.815 31.823 0.277 0.000 0.675 72 V HN 0.043 nan 8.190 nan 0.000 0.461 73 F N 1.906 121.794 119.950 -0.104 0.000 2.095 73 F HA -0.126 4.402 4.527 0.002 0.000 0.298 73 F C 2.464 178.214 175.800 -0.082 0.000 1.104 73 F CA 2.411 60.218 58.000 -0.321 0.000 1.232 73 F CB -0.228 38.231 39.000 -0.901 0.000 0.987 73 F HN 0.040 nan 8.300 nan 0.000 0.475 74 K N 0.216 120.680 120.400 0.106 0.000 2.103 74 K HA -0.162 4.159 4.320 0.002 0.000 0.207 74 K C 2.293 178.831 176.600 -0.104 0.000 1.048 74 K CA 1.236 57.537 56.287 0.023 0.000 0.930 74 K CB -0.564 31.950 32.500 0.023 0.000 0.716 74 K HN 0.379 nan 8.250 nan 0.000 0.444 75 A N 1.567 124.333 122.820 -0.091 0.000 1.877 75 A HA -0.139 4.183 4.320 0.002 0.000 0.216 75 A C 2.410 179.790 177.584 -0.340 0.000 1.186 75 A CA 1.890 53.842 52.037 -0.141 0.000 0.620 75 A CB -0.831 18.154 19.000 -0.026 0.000 0.822 75 A HN 0.332 nan 8.150 nan 0.000 0.443 76 A N -0.979 121.602 122.820 -0.398 0.000 1.940 76 A HA -0.169 4.153 4.320 0.002 0.000 0.219 76 A C 1.755 178.820 177.584 -0.865 0.000 1.176 76 A CA 1.918 53.481 52.037 -0.790 0.000 0.631 76 A CB -0.699 17.982 19.000 -0.533 0.000 0.814 76 A HN 0.706 nan 8.150 nan 0.000 0.446 77 H N -1.921 116.844 119.070 -0.508 0.000 2.542 77 H HA 0.261 4.818 4.556 0.002 0.000 0.283 77 H C 1.547 176.702 175.328 -0.289 0.000 1.059 77 H CA 0.143 55.944 56.048 -0.411 0.000 1.162 77 H CB 0.384 29.819 29.762 -0.544 0.000 1.539 77 H HN 0.444 nan 8.280 nan 0.000 0.543 78 K N 0.202 120.442 120.400 -0.267 0.000 2.044 78 K HA -0.155 4.166 4.320 0.002 0.000 0.210 78 K C 0.719 177.109 176.600 -0.351 0.000 1.049 78 K CA 1.282 57.366 56.287 -0.338 0.000 0.927 78 K CB 0.135 32.329 32.500 -0.509 0.000 0.713 78 K HN 0.482 nan 8.250 nan 0.000 0.443 79 H N -0.900 118.113 119.070 -0.096 0.000 2.549 79 H HA 0.137 4.694 4.556 0.002 0.000 0.279 79 H C -0.450 174.846 175.328 -0.053 0.000 1.018 79 H CA -0.071 55.938 56.048 -0.066 0.000 1.175 79 H CB 0.256 29.977 29.762 -0.069 0.000 1.485 79 H HN -0.111 nan 8.280 nan 0.000 0.543 80 V N 3.756 123.682 119.914 0.020 0.000 2.427 80 V HA 0.134 4.255 4.120 0.002 0.000 0.268 80 V C 0.524 176.647 176.094 0.049 0.000 1.046 80 V CA -0.166 62.153 62.300 0.031 0.000 0.970 80 V CB 0.603 32.450 31.823 0.040 0.000 1.001 80 V HN 0.162 nan 8.190 nan 0.000 0.476 81 R N 2.936 123.466 120.500 0.050 0.000 2.740 81 R HA 0.631 4.973 4.340 0.002 0.000 0.282 81 R C -0.356 175.972 176.300 0.047 0.000 0.969 81 R CA -0.575 55.552 56.100 0.045 0.000 0.918 81 R CB 2.114 32.438 30.300 0.040 0.000 1.175 81 R HN 0.620 nan 8.270 nan 0.000 0.464 82 S N 0.817 116.542 115.700 0.042 0.000 2.713 82 S HA 0.238 4.709 4.470 0.002 0.000 0.283 82 S C 1.279 175.897 174.600 0.031 0.000 1.161 82 S CA -0.694 57.529 58.200 0.039 0.000 0.999 82 S CB 1.775 64.995 63.200 0.034 0.000 1.039 82 S HN 0.509 nan 8.310 nan 0.000 0.548 83 K N 1.635 122.052 120.400 0.028 0.000 2.103 83 K HA -0.178 4.143 4.320 0.002 0.000 0.207 83 K C 1.788 178.400 176.600 0.021 0.000 1.048 83 K CA 1.615 57.917 56.287 0.026 0.000 0.930 83 K CB -0.221 32.294 32.500 0.025 0.000 0.716 83 K HN 0.651 nan 8.250 nan 0.000 0.444 84 N N 0.515 119.225 118.700 0.017 0.000 2.364 84 N HA -0.197 4.545 4.740 0.002 0.000 0.183 84 N C 0.821 176.339 175.510 0.015 0.000 1.022 84 N CA 1.499 54.557 53.050 0.014 0.000 0.883 84 N CB -0.042 38.451 38.487 0.010 0.000 0.965 84 N HN 0.427 nan 8.380 nan 0.000 0.438 85 E N -0.870 119.341 120.200 0.018 0.000 2.244 85 E HA 0.067 4.418 4.350 0.002 0.000 0.196 85 E C -0.469 176.142 176.600 0.019 0.000 0.939 85 E CA 0.279 56.690 56.400 0.018 0.000 0.884 85 E CB 0.418 30.130 29.700 0.020 0.000 0.850 85 E HN 0.196 nan 8.360 nan 0.000 0.481 86 D N 0.380 120.793 120.400 0.022 0.000 2.478 86 D HA -0.008 4.633 4.640 0.002 0.000 0.240 86 D C 0.020 176.334 176.300 0.023 0.000 1.364 86 D CA -0.087 53.926 54.000 0.022 0.000 0.987 86 D CB 1.018 41.832 40.800 0.024 0.000 1.328 86 D HN 0.112 nan 8.370 nan 0.000 0.584 87 E N 1.046 121.259 120.200 0.021 0.000 2.472 87 E HA -0.128 4.223 4.350 0.002 0.000 0.200 87 E C 1.117 177.733 176.600 0.027 0.000 1.046 87 E CA 0.636 57.050 56.400 0.024 0.000 0.871 87 E CB 0.039 29.752 29.700 0.023 0.000 0.806 87 E HN 0.251 nan 8.360 nan 0.000 0.533 88 S N 0.492 116.207 115.700 0.024 0.000 2.522 88 S HA -0.042 4.429 4.470 0.002 0.000 0.227 88 S C 1.131 175.749 174.600 0.030 0.000 0.986 88 S CA 0.068 58.283 58.200 0.025 0.000 0.929 88 S CB 0.029 63.239 63.200 0.018 0.000 0.769 88 S HN 0.202 nan 8.310 nan 0.000 0.529 89 S N 3.158 118.877 115.700 0.032 0.000 2.549 89 S HA 0.275 4.746 4.470 0.002 0.000 0.283 89 S C -1.457 173.172 174.600 0.048 0.000 1.320 89 S CA -1.210 57.013 58.200 0.039 0.000 1.058 89 S CB 0.943 64.167 63.200 0.039 0.000 0.882 89 S HN 0.289 nan 8.310 nan 0.000 0.498 90 P HA 0.175 nan 4.420 nan 0.000 0.249 90 P C -0.104 177.238 177.300 0.070 0.000 1.229 90 P CA 0.260 63.402 63.100 0.070 0.000 0.788 90 P CB -0.170 31.577 31.700 0.077 0.000 1.072 91 I N 0.662 121.269 120.570 0.061 0.000 2.329 91 I HA 0.132 4.303 4.170 0.002 0.000 0.295 91 I C 1.722 177.854 176.117 0.026 0.000 1.109 91 I CA -0.289 61.043 61.300 0.054 0.000 1.297 91 I CB 0.531 38.572 38.000 0.069 0.000 1.433 91 I HN -0.194 nan 8.210 nan 0.000 0.509 92 I N 4.345 124.912 120.570 -0.006 0.000 2.429 92 I HA 0.003 4.174 4.170 0.002 0.000 0.247 92 I C 0.829 176.907 176.117 -0.066 0.000 1.099 92 I CA 0.850 62.117 61.300 -0.055 0.000 1.422 92 I CB 0.025 37.935 38.000 -0.149 0.000 1.112 92 I HN 0.609 nan 8.210 nan 0.000 0.430 93 N N 0.772 119.432 118.700 -0.065 0.000 2.396 93 N HA 0.268 5.009 4.740 0.002 0.000 0.275 93 N C -1.815 173.692 175.510 -0.005 0.000 1.218 93 N CA -0.783 52.239 53.050 -0.048 0.000 0.812 93 N CB 1.545 39.976 38.487 -0.094 0.000 1.592 93 N HN 0.152 nan 8.380 nan 0.000 0.480 94 N N 0.960 119.670 118.700 0.016 0.000 2.242 94 N HA 0.468 5.209 4.740 0.002 0.000 0.292 94 N C -1.595 173.941 175.510 0.043 0.000 1.125 94 N CA -0.643 52.435 53.050 0.047 0.000 0.783 94 N CB 2.149 40.681 38.487 0.077 0.000 1.558 94 N HN 0.254 nan 8.380 nan 0.000 0.472 95 K N 1.231 121.665 120.400 0.057 0.000 2.501 95 K HA 0.405 4.727 4.320 0.002 0.000 0.252 95 K C -1.190 175.454 176.600 0.074 0.000 0.934 95 K CA -0.646 55.672 56.287 0.050 0.000 0.797 95 K CB 2.720 35.239 32.500 0.031 0.000 1.270 95 K HN 0.434 nan 8.250 nan 0.000 0.431 96 V N 3.934 123.892 119.914 0.073 0.000 2.435 96 V HA 0.521 4.642 4.120 0.002 0.000 0.290 96 V C -0.273 175.834 176.094 0.022 0.000 1.030 96 V CA -0.832 61.524 62.300 0.094 0.000 0.881 96 V CB 1.246 33.161 31.823 0.155 0.000 0.983 96 V HN 0.564 nan 8.190 nan 0.000 0.445 97 I N 3.977 124.530 120.570 -0.029 0.000 2.582 97 I HA 0.643 4.814 4.170 0.002 0.000 0.292 97 I C 0.187 176.083 176.117 -0.369 0.000 1.066 97 I CA -0.104 61.074 61.300 -0.203 0.000 1.053 97 I CB 2.548 40.429 38.000 -0.198 0.000 1.241 97 I HN 0.759 nan 8.210 nan 0.000 0.421 98 T N 1.269 115.501 114.554 -0.536 0.000 2.924 98 T HA 0.822 5.173 4.350 0.002 0.000 0.291 98 T C -1.067 173.148 174.700 -0.807 0.000 1.045 98 T CA -0.823 60.916 62.100 -0.601 0.000 1.015 98 T CB 1.499 70.202 68.868 -0.276 0.000 1.103 98 T HN 0.352 nan 8.240 nan 0.000 0.496 99 Y N -0.894 119.114 120.300 -0.486 0.000 2.544 99 Y HA 0.452 5.003 4.550 0.002 0.000 0.342 99 Y C -0.575 175.152 175.900 -0.290 0.000 1.062 99 Y CA -1.360 56.566 58.100 -0.290 0.000 1.023 99 Y CB 1.654 39.980 38.460 -0.223 0.000 1.308 99 Y HN 0.581 nan 8.280 nan 0.000 0.457 100 D N 2.518 122.975 120.400 0.094 0.000 2.304 100 D HA 0.312 4.953 4.640 0.002 0.000 0.250 100 D C -0.344 176.014 176.300 0.097 0.000 1.107 100 D CA 0.146 54.226 54.000 0.133 0.000 0.885 100 D CB 1.383 42.265 40.800 0.136 0.000 1.192 100 D HN 0.408 nan 8.370 nan 0.000 0.436 101 I N 1.910 122.535 120.570 0.091 0.000 2.291 101 I HA 0.160 4.331 4.170 0.002 0.000 0.292 101 I C 1.636 177.797 176.117 0.073 0.000 1.064 101 I CA -0.263 61.069 61.300 0.053 0.000 1.269 101 I CB 1.407 39.424 38.000 0.029 0.000 1.418 101 I HN 0.450 nan 8.210 nan 0.000 0.485 102 G N 5.849 114.699 108.800 0.083 0.000 2.511 102 G HA2 -0.117 3.844 3.960 0.002 0.000 0.217 102 G HA3 -0.117 3.844 3.960 0.002 0.000 0.217 102 G C -0.011 174.995 174.900 0.177 0.000 1.133 102 G CA 0.562 45.729 45.100 0.111 0.000 0.792 102 G HN 0.525 nan 8.290 nan 0.000 0.539 103 Y N 0.413 120.722 120.300 0.014 0.000 2.521 103 Y HA 0.466 5.018 4.550 0.003 0.000 0.328 103 Y C -1.018 174.894 175.900 0.019 0.000 1.151 103 Y CA -1.224 56.886 58.100 0.018 0.000 1.054 103 Y CB 1.562 40.028 38.460 0.011 0.000 1.338 103 Y HN 0.178 nan 8.280 nan 0.000 0.453 104 S N 4.153 119.388 115.700 -0.775 0.000 2.541 104 S HA 0.730 5.201 4.470 0.002 0.000 0.271 104 S C -2.154 172.102 174.600 -0.574 0.000 1.133 104 S CA -0.729 57.186 58.200 -0.475 0.000 0.876 104 S CB 2.419 65.485 63.200 -0.223 0.000 1.105 104 S HN 0.949 nan 8.310 nan 0.000 0.470 105 Y N 2.640 122.740 120.300 -0.333 0.000 2.323 105 Y HA 0.605 5.156 4.550 0.002 0.000 0.322 105 Y C -1.901 173.955 175.900 -0.072 0.000 1.133 105 Y CA -1.257 56.736 58.100 -0.177 0.000 1.093 105 Y CB 1.519 39.975 38.460 -0.007 0.000 1.203 105 Y HN 0.792 nan 8.280 nan 0.000 0.427 106 M N 6.154 125.496 119.600 -0.430 0.000 2.149 106 M HA 0.361 4.842 4.480 0.002 0.000 0.342 106 M C 0.031 175.942 176.300 -0.648 0.000 1.068 106 M CA -0.542 54.486 55.300 -0.454 0.000 0.991 106 M CB 1.482 33.958 32.600 -0.206 0.000 1.596 106 M HN 0.768 nan 8.290 nan 0.000 0.439 107 K N 0.000 120.008 120.400 -0.654 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 55.995 56.287 -0.486 0.000 0.838 107 K CB 0.000 32.333 32.500 -0.279 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543