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 1zgz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHHIVIVEDE PVTQARLQSY FTQEGYTVSV TASGAGLREI XQNQSVDLIL DATA SEQUENCE LDINLPDENG LXLTRALRER STVGIILVTG RSDRIDRIVG LEXGADDYVT DATA SEQUENCE KPLELRELVV RVKNLLWRID Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.125 177.300 -0.291 0.000 1.155 2 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 2 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 3 H N -0.270 118.800 119.070 -0.001 0.000 2.732 3 H HA 0.308 4.866 4.556 0.003 0.000 0.351 3 H C 0.173 175.412 175.328 -0.148 0.000 1.090 3 H CA 0.510 56.557 56.048 -0.001 0.000 1.431 3 H CB 0.332 30.159 29.762 0.108 0.000 1.447 3 H HN 0.178 nan 8.280 nan 0.000 0.582 4 H N 3.486 122.638 119.070 0.137 0.000 2.504 4 H HA 0.293 4.851 4.556 0.003 0.000 0.322 4 H C -0.141 175.164 175.328 -0.038 0.000 1.055 4 H CA -0.307 55.774 56.048 0.054 0.000 1.231 4 H CB 1.044 30.825 29.762 0.033 0.000 1.417 4 H HN 0.417 nan 8.280 nan 0.000 0.472 5 I N 3.239 123.809 120.570 0.001 0.000 2.493 5 I HA 0.240 4.412 4.170 0.003 0.000 0.298 5 I C -0.110 175.969 176.117 -0.063 0.000 0.998 5 I CA -1.000 60.220 61.300 -0.133 0.000 1.137 5 I CB 2.180 39.975 38.000 -0.341 0.000 1.310 5 I HN 0.159 nan 8.210 nan 0.000 0.445 6 V N 6.831 126.696 119.914 -0.081 0.000 2.495 6 V HA 0.452 4.574 4.120 0.003 0.000 0.298 6 V C -0.121 175.930 176.094 -0.072 0.000 1.031 6 V CA -0.537 61.734 62.300 -0.048 0.000 0.871 6 V CB 1.961 33.766 31.823 -0.030 0.000 0.988 6 V HN 0.447 nan 8.190 nan 0.000 0.432 7 I N 4.672 125.216 120.570 -0.042 0.000 2.336 7 I HA 0.415 4.587 4.170 0.003 0.000 0.292 7 I C -0.506 175.600 176.117 -0.018 0.000 0.991 7 I CA -0.579 60.699 61.300 -0.036 0.000 1.227 7 I CB 1.809 39.809 38.000 -0.001 0.000 1.366 7 I HN 0.283 nan 8.210 nan 0.000 0.466 8 V N 5.628 125.527 119.914 -0.024 0.000 2.284 8 V HA 0.458 4.580 4.120 0.003 0.000 0.274 8 V C -0.470 175.617 176.094 -0.012 0.000 1.023 8 V CA -0.382 61.909 62.300 -0.016 0.000 0.808 8 V CB 0.873 32.684 31.823 -0.020 0.000 1.035 8 V HN 0.712 nan 8.190 nan 0.000 0.445 9 E N 2.375 122.572 120.200 -0.003 0.000 2.311 9 E HA 0.362 4.714 4.350 0.003 0.000 0.281 9 E C -0.256 176.346 176.600 0.004 0.000 0.905 9 E CA -0.333 56.067 56.400 -0.001 0.000 0.778 9 E CB 2.082 31.785 29.700 0.006 0.000 1.240 9 E HN 0.400 nan 8.360 nan 0.000 0.410 10 D N 1.899 122.300 120.400 0.001 0.000 2.213 10 D HA -0.034 4.608 4.640 0.003 0.000 0.205 10 D C -0.197 176.107 176.300 0.006 0.000 0.961 10 D CA 0.562 54.564 54.000 0.003 0.000 0.853 10 D CB 0.464 41.265 40.800 0.001 0.000 0.967 10 D HN 0.309 nan 8.370 nan 0.000 0.496 11 E N 0.898 121.101 120.200 0.006 0.000 2.180 11 E HA 0.032 4.384 4.350 0.003 0.000 0.283 11 E C -1.739 174.869 176.600 0.013 0.000 1.061 11 E CA -1.762 54.643 56.400 0.008 0.000 0.861 11 E CB 1.433 31.136 29.700 0.006 0.000 1.056 11 E HN 0.098 nan 8.360 nan 0.000 0.407 12 P HA -0.128 nan 4.420 nan 0.000 0.217 12 P C 1.411 178.724 177.300 0.022 0.000 1.150 12 P CA 0.644 63.755 63.100 0.018 0.000 0.832 12 P CB 0.346 32.054 31.700 0.014 0.000 0.787 13 V N 0.421 120.346 119.914 0.019 0.000 2.358 13 V HA -0.184 3.938 4.120 0.003 0.000 0.246 13 V C 2.651 178.763 176.094 0.031 0.000 1.047 13 V CA 2.528 64.842 62.300 0.022 0.000 1.035 13 V CB -1.981 29.853 31.823 0.017 0.000 0.658 13 V HN 0.166 nan 8.190 nan 0.000 0.452 14 T N -0.578 113.994 114.554 0.029 0.000 2.684 14 T HA -0.315 4.037 4.350 0.003 0.000 0.267 14 T C 1.915 176.648 174.700 0.054 0.000 1.036 14 T CA 2.013 64.136 62.100 0.039 0.000 1.148 14 T CB -0.279 68.604 68.868 0.025 0.000 0.863 14 T HN 0.515 nan 8.240 nan 0.000 0.436 15 Q N 0.421 120.248 119.800 0.045 0.000 2.096 15 Q HA -0.131 4.210 4.340 0.003 0.000 0.204 15 Q C 2.521 178.562 176.000 0.068 0.000 0.982 15 Q CA 1.569 57.403 55.803 0.053 0.000 0.850 15 Q CB -0.277 28.483 28.738 0.036 0.000 0.901 15 Q HN 0.565 nan 8.270 nan 0.000 0.422 16 A N 0.915 123.768 122.820 0.056 0.000 1.898 16 A HA -0.156 4.166 4.320 0.003 0.000 0.216 16 A C 2.049 179.676 177.584 0.070 0.000 1.181 16 A CA 1.185 53.255 52.037 0.056 0.000 0.620 16 A CB -0.401 18.621 19.000 0.037 0.000 0.819 16 A HN 0.308 nan 8.150 nan 0.000 0.442 17 R N -0.578 119.966 120.500 0.073 0.000 2.075 17 R HA -0.025 4.317 4.340 0.003 0.000 0.232 17 R C 2.084 178.473 176.300 0.149 0.000 1.126 17 R CA 1.360 57.513 56.100 0.088 0.000 0.963 17 R CB -0.572 29.776 30.300 0.080 0.000 0.858 17 R HN 0.505 nan 8.270 nan 0.000 0.435 18 L N 1.022 122.352 121.223 0.178 0.000 2.027 18 L HA -0.234 4.108 4.340 0.003 0.000 0.206 18 L C 2.754 179.857 176.870 0.388 0.000 1.074 18 L CA 1.460 56.485 54.840 0.307 0.000 0.745 18 L CB -0.530 41.687 42.059 0.264 0.000 0.898 18 L HN 0.207 nan 8.230 nan 0.000 0.433 19 Q N -0.837 119.108 119.800 0.242 0.000 2.119 19 Q HA -0.175 4.167 4.340 0.003 0.000 0.201 19 Q C 2.160 178.287 176.000 0.211 0.000 0.972 19 Q CA 2.113 58.049 55.803 0.222 0.000 0.847 19 Q CB -0.780 28.039 28.738 0.135 0.000 0.903 19 Q HN 0.250 nan 8.270 nan 0.000 0.433 20 S N -0.963 114.828 115.700 0.151 0.000 2.345 20 S HA -0.164 4.307 4.470 0.003 0.000 0.220 20 S C 1.740 176.402 174.600 0.104 0.000 1.031 20 S CA 0.878 59.134 58.200 0.093 0.000 0.996 20 S CB -0.598 62.624 63.200 0.036 0.000 0.882 20 S HN 0.564 nan 8.310 nan 0.000 0.445 21 Y N 1.051 121.323 120.300 -0.047 0.000 2.181 21 Y HA -0.014 4.538 4.550 0.004 0.000 0.288 21 Y C 1.818 177.585 175.900 -0.221 0.000 1.146 21 Y CA 1.124 59.107 58.100 -0.195 0.000 1.164 21 Y CB -0.837 37.409 38.460 -0.356 0.000 0.982 21 Y HN 0.366 nan 8.280 nan 0.000 0.515 22 F N -1.185 118.951 119.950 0.310 0.000 2.325 22 F HA -0.121 4.408 4.527 0.003 0.000 0.299 22 F C 2.442 178.404 175.800 0.270 0.000 1.090 22 F CA 1.534 59.726 58.000 0.320 0.000 1.392 22 F CB -1.018 38.142 39.000 0.268 0.000 1.053 22 F HN -0.142 nan 8.300 nan 0.000 0.521 23 T N -0.642 114.098 114.554 0.310 0.000 2.777 23 T HA -0.172 4.180 4.350 0.003 0.000 0.266 23 T C 1.953 176.711 174.700 0.098 0.000 1.040 23 T CA 1.180 63.391 62.100 0.186 0.000 1.141 23 T CB -0.194 68.754 68.868 0.133 0.000 0.868 23 T HN 0.299 nan 8.240 nan 0.000 0.444 24 Q N 0.494 120.340 119.800 0.076 0.000 2.226 24 Q HA -0.072 4.270 4.340 0.003 0.000 0.204 24 Q C 1.818 177.813 176.000 -0.008 0.000 0.975 24 Q CA 0.784 56.597 55.803 0.016 0.000 0.866 24 Q CB -0.023 28.700 28.738 -0.025 0.000 0.915 24 Q HN 0.462 nan 8.270 nan 0.000 0.440 25 E N -0.635 119.559 120.200 -0.010 0.000 2.511 25 E HA -0.000 4.352 4.350 0.003 0.000 0.196 25 E C 1.092 177.481 176.600 -0.351 0.000 1.066 25 E CA 0.668 56.965 56.400 -0.172 0.000 0.871 25 E CB 0.418 29.985 29.700 -0.221 0.000 0.863 25 E HN 0.529 nan 8.360 nan 0.000 0.520 26 G N 0.649 109.337 108.800 -0.187 0.000 2.175 26 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 26 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 26 G C -0.045 174.797 174.900 -0.098 0.000 0.982 26 G CA -0.003 45.008 45.100 -0.148 0.000 0.641 26 G HN 0.176 nan 8.290 nan 0.000 0.527 27 Y N 1.179 121.538 120.300 0.098 0.000 2.314 27 Y HA 0.539 5.091 4.550 0.003 0.000 0.334 27 Y C 1.389 177.304 175.900 0.026 0.000 1.266 27 Y CA 0.102 58.246 58.100 0.073 0.000 1.391 27 Y CB 0.631 39.168 38.460 0.129 0.000 1.306 27 Y HN 0.003 nan 8.280 nan 0.000 0.558 28 T N 2.893 117.526 114.554 0.132 0.000 2.743 28 T HA 0.477 4.829 4.350 0.003 0.000 0.293 28 T C -0.656 174.124 174.700 0.132 0.000 0.945 28 T CA -0.473 61.668 62.100 0.069 0.000 1.030 28 T CB 0.049 68.869 68.868 -0.081 0.000 0.912 28 T HN 0.303 nan 8.240 nan 0.000 0.483 29 V N 3.609 123.606 119.914 0.138 0.000 2.495 29 V HA 0.566 4.688 4.120 0.003 0.000 0.298 29 V C -0.052 176.099 176.094 0.095 0.000 1.031 29 V CA -0.733 61.638 62.300 0.119 0.000 0.871 29 V CB 2.138 34.051 31.823 0.151 0.000 0.988 29 V HN 0.896 nan 8.190 nan 0.000 0.432 30 S N 2.709 118.450 115.700 0.069 0.000 2.536 30 S HA 0.815 5.287 4.470 0.003 0.000 0.298 30 S C -0.461 174.159 174.600 0.033 0.000 1.083 30 S CA -0.656 57.575 58.200 0.051 0.000 0.995 30 S CB 2.083 65.309 63.200 0.043 0.000 1.058 30 S HN 0.910 nan 8.310 nan 0.000 0.488 31 V N -0.108 119.825 119.914 0.032 0.000 2.864 31 V HA 1.012 5.134 4.120 0.003 0.000 0.314 31 V C -0.336 175.768 176.094 0.016 0.000 1.073 31 V CA -0.272 62.042 62.300 0.024 0.000 0.956 31 V CB 1.614 33.458 31.823 0.034 0.000 1.023 31 V HN 0.864 nan 8.190 nan 0.000 0.435 32 T N 1.800 116.360 114.554 0.010 0.000 2.739 32 T HA 0.736 5.088 4.350 0.003 0.000 0.303 32 T C -0.013 174.690 174.700 0.004 0.000 1.389 32 T CA 0.258 62.362 62.100 0.006 0.000 1.001 32 T CB 1.716 70.585 68.868 0.002 0.000 1.436 32 T HN 1.807 nan 8.240 nan 0.000 0.500 33 A N 1.204 124.026 122.820 0.004 0.000 2.571 33 A HA 0.677 4.999 4.320 0.003 0.000 0.274 33 A C 0.439 178.023 177.584 0.000 0.000 1.196 33 A CA 0.604 52.642 52.037 0.002 0.000 0.957 33 A CB -0.228 18.775 19.000 0.005 0.000 1.150 33 A HN 1.380 nan 8.150 nan 0.000 0.539 34 S N -2.993 112.707 115.700 -0.001 0.000 2.607 34 S HA 0.576 5.048 4.470 0.003 0.000 0.273 34 S C 1.036 175.633 174.600 -0.004 0.000 1.148 34 S CA 0.113 58.312 58.200 -0.002 0.000 0.833 34 S CB 0.948 64.148 63.200 -0.001 0.000 1.130 34 S HN 0.663 nan 8.310 nan 0.000 0.470 35 G N 0.804 109.602 108.800 -0.004 0.000 2.440 35 G HA2 0.039 4.001 3.960 0.003 0.000 0.218 35 G HA3 0.039 4.001 3.960 0.003 0.000 0.218 35 G C 1.465 176.362 174.900 -0.005 0.000 1.154 35 G CA 1.009 46.106 45.100 -0.005 0.000 0.767 35 G HN 1.269 nan 8.290 nan 0.000 0.552 36 A N 0.867 123.685 122.820 -0.004 0.000 1.902 36 A HA 0.168 4.490 4.320 0.003 0.000 0.217 36 A C 2.718 180.300 177.584 -0.004 0.000 1.181 36 A CA 2.061 54.095 52.037 -0.004 0.000 0.623 36 A CB -1.059 17.939 19.000 -0.002 0.000 0.818 36 A HN 0.530 nan 8.150 nan 0.000 0.443 37 G N -0.215 108.583 108.800 -0.003 0.000 2.422 37 G HA2 -0.142 3.820 3.960 0.003 0.000 0.218 37 G HA3 -0.142 3.820 3.960 0.003 0.000 0.218 37 G C 1.492 176.389 174.900 -0.005 0.000 1.146 37 G CA 1.232 46.330 45.100 -0.003 0.000 0.769 37 G HN 0.517 nan 8.290 nan 0.000 0.547 38 L N 0.540 121.759 121.223 -0.007 0.000 2.027 38 L HA 0.096 4.437 4.340 0.003 0.000 0.206 38 L C 2.860 179.722 176.870 -0.012 0.000 1.074 38 L CA 1.629 56.463 54.840 -0.011 0.000 0.745 38 L CB -0.508 41.543 42.059 -0.013 0.000 0.898 38 L HN 0.122 nan 8.230 nan 0.000 0.433 39 R N -0.474 120.019 120.500 -0.011 0.000 2.105 39 R HA -0.218 4.124 4.340 0.003 0.000 0.239 39 R C 2.207 178.500 176.300 -0.012 0.000 1.135 39 R CA 1.516 57.609 56.100 -0.011 0.000 0.967 39 R CB -0.407 29.888 30.300 -0.009 0.000 0.861 39 R HN 0.463 nan 8.270 nan 0.000 0.442 40 E N 1.077 121.271 120.200 -0.010 0.000 2.051 40 E HA -0.082 4.270 4.350 0.003 0.000 0.192 40 E C 0.649 177.241 176.600 -0.013 0.000 0.991 40 E CA 0.826 57.220 56.400 -0.010 0.000 0.799 40 E CB -0.072 29.624 29.700 -0.006 0.000 0.748 40 E HN 0.147 nan 8.360 nan 0.000 0.449 44 N N 0.960 119.641 118.700 -0.032 0.000 2.227 44 N HA 0.060 4.801 4.740 0.003 0.000 0.196 44 N C -0.294 175.185 175.510 -0.052 0.000 1.142 44 N CA 0.636 53.666 53.050 -0.034 0.000 0.887 44 N CB 0.897 39.370 38.487 -0.024 0.000 1.022 44 N HN 0.407 nan 8.380 nan 0.000 0.500 45 Q N -1.752 118.004 119.800 -0.073 0.000 2.527 45 Q HA 0.374 4.716 4.340 0.003 0.000 0.280 45 Q C -1.428 174.483 176.000 -0.148 0.000 0.977 45 Q CA -0.695 55.031 55.803 -0.130 0.000 0.837 45 Q CB 1.014 29.663 28.738 -0.149 0.000 1.454 45 Q HN -0.166 nan 8.270 nan 0.000 0.387 46 S N 0.454 116.025 115.700 -0.214 0.000 2.580 46 S HA 0.569 5.040 4.470 0.003 0.000 0.274 46 S C -0.677 173.826 174.600 -0.161 0.000 1.329 46 S CA -0.331 57.776 58.200 -0.155 0.000 1.036 46 S CB 0.841 63.973 63.200 -0.113 0.000 0.919 46 S HN 0.412 nan 8.310 nan 0.000 0.515 47 V N 4.403 124.284 119.914 -0.055 0.000 2.531 47 V HA 0.342 4.464 4.120 0.003 0.000 0.301 47 V C -0.083 176.024 176.094 0.023 0.000 1.034 47 V CA -0.644 61.654 62.300 -0.004 0.000 0.865 47 V CB 1.994 33.804 31.823 -0.021 0.000 0.995 47 V HN 0.922 nan 8.190 nan 0.000 0.424 48 D N 2.843 123.281 120.400 0.063 0.000 2.240 48 D HA 0.205 4.847 4.640 0.003 0.000 0.206 48 D C 0.148 176.431 176.300 -0.029 0.000 0.963 48 D CA 0.986 55.016 54.000 0.049 0.000 0.863 48 D CB 1.230 42.109 40.800 0.132 0.000 0.973 48 D HN 0.339 nan 8.370 nan 0.000 0.501 49 L N 0.370 121.549 121.223 -0.072 0.000 2.513 49 L HA 0.394 4.736 4.340 0.003 0.000 0.261 49 L C -1.859 174.927 176.870 -0.139 0.000 0.945 49 L CA -0.532 54.230 54.840 -0.130 0.000 0.848 49 L CB 2.418 44.343 42.059 -0.224 0.000 1.334 49 L HN -0.277 nan 8.230 nan 0.000 0.407 50 I N 4.860 125.357 120.570 -0.121 0.000 2.465 50 I HA 0.405 4.577 4.170 0.003 0.000 0.291 50 I C -0.914 175.128 176.117 -0.124 0.000 1.014 50 I CA -0.487 60.748 61.300 -0.108 0.000 1.093 50 I CB 1.941 39.901 38.000 -0.066 0.000 1.267 50 I HN 0.413 nan 8.210 nan 0.000 0.431 51 L N 6.819 127.960 121.223 -0.137 0.000 2.265 51 L HA 0.471 4.813 4.340 0.003 0.000 0.289 51 L C -0.946 175.880 176.870 -0.073 0.000 1.033 51 L CA -0.518 54.251 54.840 -0.118 0.000 0.814 51 L CB 1.388 43.359 42.059 -0.146 0.000 1.203 51 L HN 0.396 nan 8.230 nan 0.000 0.423 52 L N 4.023 125.211 121.223 -0.059 0.000 2.372 52 L HA 0.436 4.778 4.340 0.003 0.000 0.274 52 L C -0.356 176.490 176.870 -0.041 0.000 0.988 52 L CA -0.122 54.693 54.840 -0.042 0.000 0.833 52 L CB 1.467 43.507 42.059 -0.031 0.000 1.236 52 L HN 0.428 nan 8.230 nan 0.000 0.410 53 D N 3.506 123.885 120.400 -0.035 0.000 2.372 53 D HA 0.107 4.749 4.640 0.003 0.000 0.243 53 D C 1.296 177.582 176.300 -0.023 0.000 1.121 53 D CA 0.148 54.125 54.000 -0.038 0.000 0.898 53 D CB 1.311 42.095 40.800 -0.028 0.000 1.202 53 D HN 0.636 nan 8.370 nan 0.000 0.428 54 I N 1.999 122.556 120.570 -0.022 0.000 2.353 54 I HA -0.195 3.977 4.170 0.003 0.000 0.248 54 I C 1.192 177.312 176.117 0.005 0.000 1.119 54 I CA 0.430 61.733 61.300 0.005 0.000 1.417 54 I CB -0.112 37.904 38.000 0.026 0.000 1.078 54 I HN 0.268 nan 8.210 nan 0.000 0.421 55 N N 2.364 121.063 118.700 -0.002 0.000 2.448 55 N HA 0.270 5.012 4.740 0.003 0.000 0.250 55 N C -0.992 174.518 175.510 -0.001 0.000 1.136 55 N CA 0.345 53.395 53.050 0.001 0.000 0.953 55 N CB -0.004 38.483 38.487 -0.001 0.000 1.251 55 N HN 0.118 nan 8.380 nan 0.000 0.502 56 L N 3.675 124.899 121.223 0.001 0.000 2.301 56 L HA 0.569 4.911 4.340 0.003 0.000 0.264 56 L C -1.082 175.789 176.870 0.002 0.000 1.016 56 L CA -1.730 53.110 54.840 0.000 0.000 0.821 56 L CB 1.925 43.983 42.059 -0.001 0.000 1.346 56 L HN 0.268 nan 8.230 nan 0.000 0.429 57 P HA -0.060 nan 4.420 nan 0.000 0.222 57 P C 0.071 177.372 177.300 0.002 0.000 1.153 57 P CA 0.988 64.089 63.100 0.002 0.000 0.798 57 P CB 0.209 31.910 31.700 0.002 0.000 0.796 58 D N -0.595 119.805 120.400 0.001 0.000 2.652 58 D HA 0.041 4.683 4.640 0.003 0.000 0.261 58 D C 0.650 176.951 176.300 0.002 0.000 1.024 58 D CA 0.472 54.473 54.000 0.001 0.000 0.958 58 D CB -0.510 40.290 40.800 0.000 0.000 1.113 58 D HN 0.208 nan 8.370 nan 0.000 0.471 59 E N 0.225 120.426 120.200 0.001 0.000 2.272 59 E HA 0.195 4.547 4.350 0.003 0.000 0.269 59 E C -0.705 175.897 176.600 0.004 0.000 0.877 59 E CA -0.890 55.511 56.400 0.002 0.000 0.755 59 E CB 1.299 31.000 29.700 0.001 0.000 1.192 59 E HN -0.033 nan 8.360 nan 0.000 0.422 60 N N 2.291 120.995 118.700 0.006 0.000 2.219 60 N HA -0.093 4.649 4.740 0.003 0.000 0.263 60 N C 0.810 176.326 175.510 0.010 0.000 1.269 60 N CA 1.128 54.184 53.050 0.010 0.000 0.831 60 N CB 1.133 39.627 38.487 0.013 0.000 1.059 60 N HN 0.762 nan 8.380 nan 0.000 0.475 61 G N 4.195 113.002 108.800 0.011 0.000 2.471 61 G HA2 -0.073 3.889 3.960 0.003 0.000 0.219 61 G HA3 -0.073 3.889 3.960 0.003 0.000 0.219 61 G C 1.191 176.102 174.900 0.019 0.000 1.125 61 G CA 0.196 45.302 45.100 0.010 0.000 0.775 61 G HN 0.547 nan 8.290 nan 0.000 0.548 65 T N 1.085 115.642 114.554 0.004 0.000 2.652 65 T HA -0.208 4.144 4.350 0.003 0.000 0.267 65 T C 1.764 176.465 174.700 0.002 0.000 1.039 65 T CA 2.389 64.492 62.100 0.004 0.000 1.153 65 T CB -0.147 68.730 68.868 0.015 0.000 0.863 65 T HN 0.435 nan 8.240 nan 0.000 0.428 66 R N 1.757 122.259 120.500 0.003 0.000 2.092 66 R HA 0.244 4.585 4.340 0.003 0.000 0.231 66 R C 2.569 178.868 176.300 -0.002 0.000 1.119 66 R CA 1.232 57.332 56.100 0.000 0.000 0.970 66 R CB -0.718 29.583 30.300 0.001 0.000 0.864 66 R HN 0.307 nan 8.270 nan 0.000 0.440 67 A N 1.979 124.797 122.820 -0.002 0.000 1.902 67 A HA -0.065 4.257 4.320 0.003 0.000 0.217 67 A C 2.281 179.861 177.584 -0.006 0.000 1.181 67 A CA 1.291 53.326 52.037 -0.004 0.000 0.623 67 A CB -0.558 18.439 19.000 -0.004 0.000 0.818 67 A HN 0.295 nan 8.150 nan 0.000 0.443 68 L N -1.384 119.835 121.223 -0.007 0.000 2.027 68 L HA -0.158 4.184 4.340 0.003 0.000 0.206 68 L C 2.769 179.634 176.870 -0.010 0.000 1.074 68 L CA 1.757 56.592 54.840 -0.010 0.000 0.745 68 L CB -0.416 41.636 42.059 -0.012 0.000 0.898 68 L HN 0.377 nan 8.230 nan 0.000 0.433 69 R N 0.767 121.262 120.500 -0.008 0.000 2.148 69 R HA -0.146 4.196 4.340 0.003 0.000 0.227 69 R C 1.928 178.223 176.300 -0.008 0.000 1.103 69 R CA 1.260 57.355 56.100 -0.008 0.000 0.983 69 R CB -0.260 30.037 30.300 -0.006 0.000 0.874 69 R HN 0.345 nan 8.270 nan 0.000 0.451 70 E N -0.628 119.568 120.200 -0.007 0.000 2.265 70 E HA -0.170 4.182 4.350 0.003 0.000 0.196 70 E C 1.594 178.190 176.600 -0.008 0.000 0.996 70 E CA 1.252 57.648 56.400 -0.007 0.000 0.832 70 E CB 0.103 29.800 29.700 -0.006 0.000 0.756 70 E HN 0.254 nan 8.360 nan 0.000 0.491 71 R N -0.893 119.602 120.500 -0.009 0.000 2.287 71 R HA 0.220 4.562 4.340 0.003 0.000 0.197 71 R C 0.378 176.671 176.300 -0.010 0.000 0.900 71 R CA 0.096 56.191 56.100 -0.009 0.000 1.052 71 R CB 1.081 31.375 30.300 -0.010 0.000 1.117 71 R HN -0.138 nan 8.270 nan 0.000 0.568 72 S N -0.888 114.805 115.700 -0.011 0.000 2.570 72 S HA 0.233 4.705 4.470 0.003 0.000 0.286 72 S C 0.463 175.055 174.600 -0.013 0.000 1.099 72 S CA -0.674 57.519 58.200 -0.012 0.000 0.913 72 S CB 1.579 64.771 63.200 -0.014 0.000 1.085 72 S HN 0.246 nan 8.310 nan 0.000 0.480 73 T N 0.579 115.124 114.554 -0.014 0.000 3.188 73 T HA 0.195 4.547 4.350 0.003 0.000 0.250 73 T C 0.782 175.471 174.700 -0.017 0.000 1.077 73 T CA -0.094 61.997 62.100 -0.015 0.000 0.967 73 T CB -0.324 68.533 68.868 -0.017 0.000 1.006 73 T HN 0.507 nan 8.240 nan 0.000 0.552 74 V N 2.586 122.489 119.914 -0.017 0.000 2.752 74 V HA 0.370 4.492 4.120 0.003 0.000 0.306 74 V C 1.131 177.207 176.094 -0.030 0.000 1.099 74 V CA 0.152 62.439 62.300 -0.022 0.000 1.240 74 V CB -0.159 31.650 31.823 -0.023 0.000 0.887 74 V HN 0.674 nan 8.190 nan 0.000 0.499 75 G N 6.893 115.668 108.800 -0.042 0.000 2.380 75 G HA2 0.409 4.371 3.960 0.003 0.000 0.242 75 G HA3 0.409 4.371 3.960 0.003 0.000 0.242 75 G C -0.595 174.271 174.900 -0.057 0.000 1.298 75 G CA -0.341 44.727 45.100 -0.053 0.000 0.878 75 G HN 0.821 nan 8.290 nan 0.000 0.542 76 I N 2.263 122.807 120.570 -0.043 0.000 2.512 76 I HA 0.327 4.499 4.170 0.003 0.000 0.287 76 I C -0.517 175.582 176.117 -0.031 0.000 1.069 76 I CA -0.491 60.786 61.300 -0.039 0.000 1.056 76 I CB 2.117 40.105 38.000 -0.021 0.000 1.229 76 I HN 0.238 nan 8.210 nan 0.000 0.429 77 I N 6.720 127.262 120.570 -0.047 0.000 2.418 77 I HA 0.393 4.565 4.170 0.003 0.000 0.287 77 I C -0.425 175.669 176.117 -0.038 0.000 1.008 77 I CA -0.549 60.731 61.300 -0.034 0.000 1.104 77 I CB 1.821 39.788 38.000 -0.054 0.000 1.264 77 I HN 0.349 nan 8.210 nan 0.000 0.438 78 L N 6.650 127.865 121.223 -0.014 0.000 2.350 78 L HA 0.492 4.834 4.340 0.003 0.000 0.275 78 L C -0.472 176.305 176.870 -0.156 0.000 1.099 78 L CA -0.571 54.242 54.840 -0.045 0.000 0.808 78 L CB 1.561 43.647 42.059 0.045 0.000 1.149 78 L HN 0.294 nan 8.230 nan 0.000 0.442 79 V N 1.851 121.666 119.914 -0.165 0.000 2.540 79 V HA 0.550 4.672 4.120 0.003 0.000 0.302 79 V C -0.136 175.826 176.094 -0.220 0.000 1.035 79 V CA -0.407 61.775 62.300 -0.197 0.000 0.873 79 V CB 1.959 33.720 31.823 -0.103 0.000 0.992 79 V HN 0.810 nan 8.190 nan 0.000 0.428 80 T N 2.417 116.795 114.554 -0.293 0.000 2.903 80 T HA 0.591 4.943 4.350 0.003 0.000 0.299 80 T C 0.814 175.440 174.700 -0.123 0.000 1.093 80 T CA 0.346 62.328 62.100 -0.197 0.000 1.002 80 T CB 1.881 70.614 68.868 -0.224 0.000 1.127 80 T HN 0.803 nan 8.240 nan 0.000 0.488 81 G N 0.972 109.736 108.800 -0.059 0.000 3.088 81 G HA2 0.460 4.422 3.960 0.003 0.000 0.217 81 G HA3 0.460 4.422 3.960 0.003 0.000 0.217 81 G C 0.480 175.375 174.900 -0.008 0.000 1.159 81 G CA 0.155 45.237 45.100 -0.030 0.000 0.760 81 G HN 0.992 nan 8.290 nan 0.000 0.550 82 R N 0.487 120.989 120.500 0.003 0.000 2.407 82 R HA 0.681 5.023 4.340 0.003 0.000 0.298 82 R C -0.072 176.278 176.300 0.083 0.000 1.166 82 R CA -0.277 55.844 56.100 0.036 0.000 1.006 82 R CB 0.176 30.499 30.300 0.038 0.000 1.145 82 R HN 0.155 nan 8.270 nan 0.000 0.538 83 S N 1.835 117.587 115.700 0.087 0.000 2.546 83 S HA 0.152 4.624 4.470 0.003 0.000 0.290 83 S C -0.560 174.110 174.600 0.115 0.000 1.262 83 S CA 0.437 58.721 58.200 0.141 0.000 1.083 83 S CB 0.002 63.262 63.200 0.100 0.000 0.859 83 S HN 0.757 nan 8.310 nan 0.000 0.495 84 D N 3.253 123.735 120.400 0.137 0.000 2.861 84 D HA 0.139 4.780 4.640 0.003 0.000 0.216 84 D C 0.572 176.875 176.300 0.006 0.000 1.323 84 D CA -0.523 53.518 54.000 0.069 0.000 0.917 84 D CB 0.969 41.818 40.800 0.082 0.000 1.582 84 D HN 0.578 nan 8.370 nan 0.000 0.576 85 R N 3.194 123.679 120.500 -0.025 0.000 2.092 85 R HA -0.065 4.277 4.340 0.003 0.000 0.231 85 R C 2.310 178.556 176.300 -0.091 0.000 1.119 85 R CA 1.610 57.664 56.100 -0.076 0.000 0.970 85 R CB -0.105 30.165 30.300 -0.051 0.000 0.864 85 R HN 0.666 nan 8.270 nan 0.000 0.440 86 I N -0.372 120.170 120.570 -0.048 0.000 2.315 86 I HA -0.189 3.983 4.170 0.003 0.000 0.248 86 I C 0.939 177.024 176.117 -0.052 0.000 1.117 86 I CA 1.686 62.958 61.300 -0.045 0.000 1.404 86 I CB -0.214 37.773 38.000 -0.021 0.000 1.071 86 I HN 0.047 nan 8.210 nan 0.000 0.419 87 D N 1.246 121.630 120.400 -0.027 0.000 2.123 87 D HA -0.228 4.414 4.640 0.003 0.000 0.196 87 D C 2.230 178.454 176.300 -0.128 0.000 0.992 87 D CA 1.504 55.514 54.000 0.017 0.000 0.833 87 D CB -0.339 40.553 40.800 0.153 0.000 0.954 87 D HN 0.456 nan 8.370 nan 0.000 0.455 88 R N 0.336 120.565 120.500 -0.452 0.000 2.073 88 R HA -0.103 4.239 4.340 0.003 0.000 0.234 88 R C 2.197 178.240 176.300 -0.428 0.000 1.134 88 R CA 0.963 56.482 56.100 -0.969 0.000 0.952 88 R CB -0.095 29.562 30.300 -1.072 0.000 0.850 88 R HN 0.061 nan 8.270 nan 0.000 0.433 89 I N 0.594 121.015 120.570 -0.249 0.000 2.202 89 I HA -0.194 3.978 4.170 0.003 0.000 0.242 89 I C 2.436 178.498 176.117 -0.093 0.000 1.091 89 I CA 0.997 62.213 61.300 -0.141 0.000 1.368 89 I CB -1.021 36.920 38.000 -0.098 0.000 1.058 89 I HN 0.086 nan 8.210 nan 0.000 0.410 90 V N 1.462 121.331 119.914 -0.075 0.000 2.295 90 V HA -0.214 3.908 4.120 0.003 0.000 0.246 90 V C 2.733 178.814 176.094 -0.021 0.000 1.049 90 V CA 2.128 64.406 62.300 -0.036 0.000 1.024 90 V CB -1.488 30.325 31.823 -0.018 0.000 0.648 90 V HN 0.512 nan 8.190 nan 0.000 0.447 91 G N -0.106 108.685 108.800 -0.015 0.000 2.446 91 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 91 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 91 G C 1.573 176.486 174.900 0.021 0.000 1.168 91 G CA 1.200 46.322 45.100 0.037 0.000 0.771 91 G HN 0.479 nan 8.290 nan 0.000 0.551 92 L N 0.199 121.412 121.223 -0.017 0.000 2.046 92 L HA 0.036 4.378 4.340 0.003 0.000 0.208 92 L C 1.793 178.656 176.870 -0.011 0.000 1.077 92 L CA 0.527 55.361 54.840 -0.011 0.000 0.747 92 L CB -0.493 41.545 42.059 -0.035 0.000 0.896 92 L HN 0.182 nan 8.230 nan 0.000 0.432 96 A N 0.790 123.621 122.820 0.019 0.000 2.511 96 A HA 0.435 4.757 4.320 0.003 0.000 0.242 96 A C 1.121 178.720 177.584 0.025 0.000 1.069 96 A CA 0.617 52.671 52.037 0.027 0.000 0.763 96 A CB 0.290 19.326 19.000 0.059 0.000 1.001 96 A HN 0.192 nan 8.150 nan 0.000 0.498 97 D N 0.420 120.829 120.400 0.016 0.000 2.224 97 D HA -0.036 4.605 4.640 0.003 0.000 0.205 97 D C 0.018 176.336 176.300 0.031 0.000 0.965 97 D CA 1.374 55.384 54.000 0.016 0.000 0.852 97 D CB 0.355 41.157 40.800 0.004 0.000 0.947 97 D HN 0.641 nan 8.370 nan 0.000 0.494 98 D N -1.896 118.530 120.400 0.044 0.000 2.639 98 D HA 0.170 4.812 4.640 0.003 0.000 0.271 98 D C -1.797 174.580 176.300 0.127 0.000 1.254 98 D CA -0.596 53.449 54.000 0.075 0.000 0.810 98 D CB 1.924 42.754 40.800 0.050 0.000 1.351 98 D HN -0.153 nan 8.370 nan 0.000 0.427 99 Y N 1.467 121.765 120.300 -0.004 0.000 2.354 99 Y HA 0.493 5.045 4.550 0.003 0.000 0.330 99 Y C -1.460 174.441 175.900 0.001 0.000 1.011 99 Y CA -0.582 57.516 58.100 -0.003 0.000 1.099 99 Y CB 1.051 39.510 38.460 -0.002 0.000 1.179 99 Y HN 0.203 nan 8.280 nan 0.000 0.442 100 V N 2.514 122.289 119.914 -0.232 0.000 2.876 100 V HA 0.875 4.997 4.120 0.003 0.000 0.312 100 V C -0.570 175.354 176.094 -0.284 0.000 1.085 100 V CA -0.322 61.885 62.300 -0.155 0.000 0.945 100 V CB 1.504 33.289 31.823 -0.063 0.000 1.017 100 V HN 0.903 nan 8.190 nan 0.000 0.428 101 T N 0.870 115.334 114.554 -0.150 0.000 2.895 101 T HA 0.638 4.990 4.350 0.003 0.000 0.283 101 T C -0.312 174.347 174.700 -0.068 0.000 1.014 101 T CA -0.818 61.203 62.100 -0.132 0.000 1.037 101 T CB 1.455 70.296 68.868 -0.044 0.000 1.006 101 T HN 0.858 nan 8.240 nan 0.000 0.468 102 K N 2.368 122.732 120.400 -0.060 0.000 2.237 102 K HA 0.414 4.736 4.320 0.003 0.000 0.270 102 K C -2.078 174.515 176.600 -0.012 0.000 1.015 102 K CA -1.474 54.796 56.287 -0.028 0.000 0.949 102 K CB 0.207 32.692 32.500 -0.024 0.000 0.976 102 K HN 0.534 nan 8.250 nan 0.000 0.472 103 P HA 0.111 nan 4.420 nan 0.000 0.278 103 P C -0.707 176.595 177.300 0.003 0.000 1.238 103 P CA -0.326 62.775 63.100 0.002 0.000 0.794 103 P CB 0.598 32.302 31.700 0.007 0.000 0.955 104 L N 2.163 123.391 121.223 0.008 0.000 2.416 104 L HA 0.123 4.465 4.340 0.003 0.000 0.272 104 L C 1.145 178.025 176.870 0.016 0.000 1.161 104 L CA -0.012 54.834 54.840 0.010 0.000 0.845 104 L CB 0.029 42.102 42.059 0.023 0.000 1.119 104 L HN 0.310 nan 8.230 nan 0.000 0.464 105 E N 3.649 123.855 120.200 0.010 0.000 1.865 105 E HA 0.008 4.360 4.350 0.003 0.000 0.269 105 E C 0.498 177.098 176.600 0.001 0.000 1.177 105 E CA -0.305 56.101 56.400 0.010 0.000 0.932 105 E CB 1.043 30.748 29.700 0.008 0.000 1.066 105 E HN 0.459 nan 8.360 nan 0.000 0.405 106 L N 3.452 124.681 121.223 0.010 0.000 2.109 106 L HA -0.100 4.242 4.340 0.003 0.000 0.207 106 L C 2.160 178.939 176.870 -0.152 0.000 1.086 106 L CA 1.644 56.468 54.840 -0.025 0.000 0.760 106 L CB -0.128 41.981 42.059 0.083 0.000 0.910 106 L HN 0.356 nan 8.230 nan 0.000 0.437 107 R N -0.819 119.648 120.500 -0.056 0.000 2.075 107 R HA -0.174 4.168 4.340 0.003 0.000 0.232 107 R C 2.183 178.418 176.300 -0.109 0.000 1.126 107 R CA 1.451 57.495 56.100 -0.095 0.000 0.963 107 R CB -0.269 30.044 30.300 0.022 0.000 0.858 107 R HN 0.440 nan 8.270 nan 0.000 0.435 108 E N 0.628 120.795 120.200 -0.054 0.000 2.077 108 E HA -0.216 4.136 4.350 0.003 0.000 0.193 108 E C 1.900 178.481 176.600 -0.032 0.000 0.989 108 E CA 0.951 57.331 56.400 -0.033 0.000 0.800 108 E CB 0.033 29.727 29.700 -0.011 0.000 0.746 108 E HN 0.079 nan 8.360 nan 0.000 0.452 109 L N 0.393 121.595 121.223 -0.034 0.000 2.046 109 L HA -0.159 4.183 4.340 0.003 0.000 0.208 109 L C 2.256 179.167 176.870 0.069 0.000 1.077 109 L CA 1.283 56.139 54.840 0.027 0.000 0.747 109 L CB -0.476 41.624 42.059 0.068 0.000 0.896 109 L HN 0.013 nan 8.230 nan 0.000 0.432 110 V N -1.101 118.732 119.914 -0.135 0.000 2.332 110 V HA -0.307 3.815 4.120 0.003 0.000 0.248 110 V C 2.470 178.573 176.094 0.015 0.000 1.055 110 V CA 1.792 63.987 62.300 -0.176 0.000 1.038 110 V CB -0.539 30.871 31.823 -0.689 0.000 0.651 110 V HN 0.366 nan 8.190 nan 0.000 0.450 111 V N -0.549 119.345 119.914 -0.033 0.000 2.358 111 V HA -0.227 3.895 4.120 0.003 0.000 0.246 111 V C 2.516 178.625 176.094 0.026 0.000 1.047 111 V CA 1.907 64.207 62.300 -0.001 0.000 1.035 111 V CB -0.821 30.988 31.823 -0.024 0.000 0.658 111 V HN 0.425 nan 8.190 nan 0.000 0.452 112 R N -0.244 120.273 120.500 0.028 0.000 2.083 112 R HA -0.148 4.194 4.340 0.003 0.000 0.237 112 R C 2.305 178.629 176.300 0.039 0.000 1.137 112 R CA 1.664 57.783 56.100 0.031 0.000 0.951 112 R CB -0.538 29.779 30.300 0.028 0.000 0.851 112 R HN 0.407 nan 8.270 nan 0.000 0.434 113 V N 1.404 121.357 119.914 0.066 0.000 2.295 113 V HA -0.296 3.826 4.120 0.003 0.000 0.246 113 V C 2.443 178.562 176.094 0.042 0.000 1.049 113 V CA 1.817 64.127 62.300 0.018 0.000 1.024 113 V CB -0.518 31.329 31.823 0.040 0.000 0.648 113 V HN 0.367 nan 8.190 nan 0.000 0.447 114 K N 0.234 120.715 120.400 0.135 0.000 2.044 114 K HA -0.271 4.051 4.320 0.003 0.000 0.210 114 K C 1.969 178.635 176.600 0.109 0.000 1.049 114 K CA 2.218 58.593 56.287 0.146 0.000 0.927 114 K CB -0.231 32.339 32.500 0.117 0.000 0.713 114 K HN 0.444 nan 8.250 nan 0.000 0.443 115 N N 0.972 119.718 118.700 0.077 0.000 2.244 115 N HA -0.142 4.600 4.740 0.003 0.000 0.183 115 N C 1.633 177.263 175.510 0.200 0.000 1.016 115 N CA 0.692 53.810 53.050 0.113 0.000 0.866 115 N CB -0.300 38.212 38.487 0.042 0.000 0.980 115 N HN 0.159 nan 8.380 nan 0.000 0.430 116 L N 0.888 122.169 121.223 0.097 0.000 2.056 116 L HA 0.062 4.404 4.340 0.003 0.000 0.207 116 L C 1.858 178.747 176.870 0.031 0.000 1.078 116 L CA 1.218 56.094 54.840 0.060 0.000 0.749 116 L CB -0.636 41.421 42.059 -0.002 0.000 0.901 116 L HN 0.085 nan 8.230 nan 0.000 0.433 117 L N -1.988 119.220 121.223 -0.026 0.000 2.046 117 L HA -0.238 4.104 4.340 0.003 0.000 0.208 117 L C 2.391 179.262 176.870 0.002 0.000 1.077 117 L CA 1.677 56.434 54.840 -0.139 0.000 0.747 117 L CB -0.741 41.072 42.059 -0.409 0.000 0.896 117 L HN 0.522 nan 8.230 nan 0.000 0.432 118 W N 1.239 122.499 121.300 -0.066 0.000 2.338 118 W HA -0.265 4.395 4.660 0.001 0.000 0.304 118 W C 2.767 179.289 176.519 0.004 0.000 1.212 118 W CA 1.622 58.965 57.345 -0.003 0.000 1.264 118 W CB -0.043 29.423 29.460 0.011 0.000 1.142 118 W HN -0.057 nan 8.180 nan 0.000 0.512 119 R N 0.688 121.234 120.500 0.077 0.000 2.092 119 R HA -0.073 4.269 4.340 0.003 0.000 0.231 119 R C 2.032 178.231 176.300 -0.168 0.000 1.119 119 R CA 2.159 58.182 56.100 -0.127 0.000 0.970 119 R CB -1.035 29.327 30.300 0.104 0.000 0.864 119 R HN 0.383 nan 8.270 nan 0.000 0.440 120 I N 0.458 120.977 120.570 -0.085 0.000 2.546 120 I HA -0.168 4.004 4.170 0.003 0.000 0.255 120 I C 0.835 176.904 176.117 -0.080 0.000 1.163 120 I CA 1.126 62.385 61.300 -0.068 0.000 1.457 120 I CB -0.213 37.766 38.000 -0.035 0.000 1.092 120 I HN 0.091 nan 8.210 nan 0.000 0.434 121 D N 0.376 120.716 120.400 -0.099 0.000 2.349 121 D HA -0.002 4.640 4.640 0.003 0.000 0.224 121 D C 1.092 177.281 176.300 -0.185 0.000 1.029 121 D CA 0.396 54.348 54.000 -0.081 0.000 0.879 121 D CB 0.074 40.876 40.800 0.005 0.000 0.906 121 D HN 0.253 nan 8.370 nan 0.000 0.528 122 Q N 0.000 119.626 119.800 -0.290 0.000 2.315 122 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 122 Q CA 0.000 55.609 55.803 -0.324 0.000 1.022 122 Q CB 0.000 28.466 28.738 -0.453 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481