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_D DATA FIRST_RESID 2 DATA SEQUENCE PHHIVIVEDE PVTQARLQSY FTQEGYTVSV TASGAGLREI XQNQSVDLIL DATA SEQUENCE LDINLPDENG LXLTRALRER STVGIILVTG RSDRIDRIVG LEXGADDYVT DATA SEQUENCE KPLELRELVV RVKNLLWRID 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 0.000 177.322 177.300 0.037 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.751 31.700 0.085 0.000 0.726 3 H N -0.376 118.823 119.070 0.214 0.000 2.871 3 H HA 0.211 4.767 4.556 0.000 0.000 0.355 3 H C 0.251 175.668 175.328 0.149 0.000 1.092 3 H CA 0.718 56.855 56.048 0.149 0.000 1.420 3 H CB 0.389 30.199 29.762 0.080 0.000 1.400 3 H HN 0.342 nan 8.280 nan 0.000 0.604 4 H N 3.302 122.448 119.070 0.128 0.000 2.504 4 H HA 0.334 4.890 4.556 0.000 0.000 0.322 4 H C -0.451 174.853 175.328 -0.041 0.000 1.055 4 H CA -0.936 55.143 56.048 0.051 0.000 1.231 4 H CB 0.481 30.265 29.762 0.038 0.000 1.417 4 H HN 0.533 nan 8.280 nan 0.000 0.472 5 I N 2.722 123.435 120.570 0.239 0.000 2.562 5 I HA 0.596 4.766 4.170 0.000 0.000 0.301 5 I C -1.407 174.737 176.117 0.045 0.000 1.003 5 I CA -0.994 60.300 61.300 -0.011 0.000 1.127 5 I CB 2.031 39.881 38.000 -0.250 0.000 1.304 5 I HN 0.260 nan 8.210 nan 0.000 0.446 6 V N 6.435 126.298 119.914 -0.084 0.000 2.495 6 V HA 0.460 4.580 4.120 0.000 0.000 0.298 6 V C -0.012 176.030 176.094 -0.086 0.000 1.031 6 V CA -0.439 61.822 62.300 -0.065 0.000 0.871 6 V CB 1.761 33.521 31.823 -0.105 0.000 0.988 6 V HN 0.571 nan 8.190 nan 0.000 0.432 7 I N 4.824 125.365 120.570 -0.049 0.000 2.312 7 I HA 0.378 4.548 4.170 0.000 0.000 0.290 7 I C -0.472 175.625 176.117 -0.034 0.000 1.008 7 I CA -0.553 60.716 61.300 -0.052 0.000 1.226 7 I CB 1.745 39.736 38.000 -0.014 0.000 1.371 7 I HN 0.286 nan 8.210 nan 0.000 0.468 8 V N 5.822 125.708 119.914 -0.046 0.000 2.294 8 V HA 0.406 4.526 4.120 0.000 0.000 0.272 8 V C -0.343 175.731 176.094 -0.033 0.000 1.027 8 V CA -0.373 61.906 62.300 -0.036 0.000 0.823 8 V CB 0.871 32.667 31.823 -0.044 0.000 1.030 8 V HN 0.652 nan 8.190 nan 0.000 0.457 9 E N 2.715 122.903 120.200 -0.020 0.000 2.294 9 E HA 0.334 4.684 4.350 0.000 0.000 0.272 9 E C -0.080 176.514 176.600 -0.009 0.000 0.896 9 E CA -0.341 56.049 56.400 -0.017 0.000 0.802 9 E CB 1.827 31.521 29.700 -0.009 0.000 1.267 9 E HN 0.403 nan 8.360 nan 0.000 0.406 10 D N 2.484 122.876 120.400 -0.012 0.000 2.323 10 D HA -0.045 4.595 4.640 0.000 0.000 0.209 10 D C -0.220 176.078 176.300 -0.004 0.000 0.973 10 D CA 0.352 54.348 54.000 -0.008 0.000 0.874 10 D CB 0.483 41.277 40.800 -0.010 0.000 0.930 10 D HN 0.360 nan 8.370 nan 0.000 0.521 11 E N 0.184 120.382 120.200 -0.004 0.000 2.089 11 E HA 0.195 4.545 4.350 0.000 0.000 0.284 11 E C -2.030 174.573 176.600 0.005 0.000 1.023 11 E CA -1.923 54.477 56.400 -0.001 0.000 0.819 11 E CB 1.620 31.318 29.700 -0.004 0.000 1.076 11 E HN -0.074 nan 8.360 nan 0.000 0.396 12 P HA -0.196 nan 4.420 nan 0.000 0.216 12 P C 1.055 178.366 177.300 0.017 0.000 1.153 12 P CA 0.872 63.980 63.100 0.013 0.000 0.858 12 P CB 0.233 31.940 31.700 0.011 0.000 0.789 13 V N -0.752 119.171 119.914 0.014 0.000 2.358 13 V HA -0.216 3.904 4.120 0.000 0.000 0.246 13 V C 2.290 178.397 176.094 0.021 0.000 1.047 13 V CA 2.458 64.768 62.300 0.017 0.000 1.035 13 V CB -1.787 30.044 31.823 0.013 0.000 0.658 13 V HN 0.190 nan 8.190 nan 0.000 0.452 14 T N -0.722 113.841 114.554 0.014 0.000 2.777 14 T HA -0.264 4.087 4.350 0.000 0.000 0.266 14 T C 1.907 176.624 174.700 0.029 0.000 1.040 14 T CA 1.772 63.880 62.100 0.014 0.000 1.141 14 T CB -0.239 68.630 68.868 0.002 0.000 0.868 14 T HN 0.517 nan 8.240 nan 0.000 0.444 15 Q N 0.622 120.438 119.800 0.027 0.000 2.077 15 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 15 Q C 2.475 178.510 176.000 0.058 0.000 0.989 15 Q CA 1.839 57.664 55.803 0.037 0.000 0.853 15 Q CB -0.301 28.453 28.738 0.026 0.000 0.907 15 Q HN 0.556 nan 8.270 nan 0.000 0.418 16 A N 0.765 123.615 122.820 0.051 0.000 1.930 16 A HA -0.177 4.144 4.320 0.000 0.000 0.217 16 A C 2.057 179.690 177.584 0.081 0.000 1.175 16 A CA 1.370 53.444 52.037 0.061 0.000 0.627 16 A CB -0.558 18.469 19.000 0.046 0.000 0.815 16 A HN 0.430 nan 8.150 nan 0.000 0.443 17 R N -0.325 120.219 120.500 0.073 0.000 2.073 17 R HA -0.040 4.300 4.340 0.000 0.000 0.234 17 R C 1.893 178.273 176.300 0.134 0.000 1.134 17 R CA 1.543 57.695 56.100 0.087 0.000 0.952 17 R CB -0.397 29.931 30.300 0.048 0.000 0.850 17 R HN 0.485 nan 8.270 nan 0.000 0.433 18 L N 0.499 121.802 121.223 0.133 0.000 2.093 18 L HA -0.173 4.167 4.340 0.000 0.000 0.208 18 L C 2.866 179.950 176.870 0.356 0.000 1.085 18 L CA 1.553 56.537 54.840 0.240 0.000 0.755 18 L CB -0.453 41.726 42.059 0.200 0.000 0.904 18 L HN 0.413 nan 8.230 nan 0.000 0.435 19 Q N -0.657 119.281 119.800 0.230 0.000 2.050 19 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 19 Q C 2.380 178.511 176.000 0.218 0.000 0.980 19 Q CA 2.079 58.012 55.803 0.216 0.000 0.840 19 Q CB -0.050 28.768 28.738 0.133 0.000 0.898 19 Q HN 0.347 nan 8.270 nan 0.000 0.424 20 S N -0.919 114.885 115.700 0.174 0.000 2.356 20 S HA -0.196 4.274 4.470 0.000 0.000 0.223 20 S C 1.718 176.395 174.600 0.128 0.000 1.032 20 S CA 1.246 59.523 58.200 0.128 0.000 1.005 20 S CB -0.515 62.746 63.200 0.102 0.000 0.867 20 S HN 0.601 nan 8.310 nan 0.000 0.449 21 Y N 0.487 120.792 120.300 0.009 0.000 2.097 21 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 21 Y C 1.886 177.690 175.900 -0.160 0.000 1.152 21 Y CA 2.173 60.203 58.100 -0.117 0.000 1.136 21 Y CB -0.430 37.908 38.460 -0.204 0.000 0.975 21 Y HN 0.335 nan 8.280 nan 0.000 0.498 22 F N -1.160 118.960 119.950 0.283 0.000 2.325 22 F HA -0.148 4.379 4.527 0.000 0.000 0.299 22 F C 2.389 178.294 175.800 0.174 0.000 1.090 22 F CA 1.502 59.669 58.000 0.278 0.000 1.392 22 F CB -0.893 38.304 39.000 0.328 0.000 1.053 22 F HN -0.104 nan 8.300 nan 0.000 0.521 23 T N -0.741 113.964 114.554 0.252 0.000 2.788 23 T HA -0.165 4.185 4.350 0.000 0.000 0.268 23 T C 1.812 176.522 174.700 0.016 0.000 1.044 23 T CA 1.111 63.290 62.100 0.132 0.000 1.139 23 T CB -0.141 68.785 68.868 0.097 0.000 0.867 23 T HN 0.130 nan 8.240 nan 0.000 0.454 24 Q N 0.839 120.613 119.800 -0.042 0.000 2.472 24 Q HA 0.092 4.432 4.340 0.000 0.000 0.208 24 Q C 1.844 177.744 176.000 -0.166 0.000 0.958 24 Q CA 0.495 56.230 55.803 -0.113 0.000 0.932 24 Q CB -0.107 28.537 28.738 -0.157 0.000 1.007 24 Q HN 0.514 nan 8.270 nan 0.000 0.508 25 E N -0.167 119.912 120.200 -0.202 0.000 2.482 25 E HA 0.015 4.365 4.350 0.000 0.000 0.196 25 E C 0.896 177.227 176.600 -0.447 0.000 1.047 25 E CA 0.745 56.931 56.400 -0.356 0.000 0.869 25 E CB 0.241 29.641 29.700 -0.500 0.000 0.836 25 E HN 0.496 nan 8.360 nan 0.000 0.520 26 G N 0.650 109.287 108.800 -0.271 0.000 2.176 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 26 G C -0.093 174.760 174.900 -0.079 0.000 0.986 26 G CA -0.023 44.974 45.100 -0.171 0.000 0.643 26 G HN 0.143 nan 8.290 nan 0.000 0.522 27 Y N 1.555 121.919 120.300 0.106 0.000 2.326 27 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 27 Y C 1.417 177.343 175.900 0.043 0.000 1.240 27 Y CA -0.052 58.115 58.100 0.112 0.000 1.365 27 Y CB 0.549 39.115 38.460 0.177 0.000 1.289 27 Y HN 0.010 nan 8.280 nan 0.000 0.548 28 T N 3.291 117.938 114.554 0.154 0.000 2.779 28 T HA 0.402 4.752 4.350 0.000 0.000 0.296 28 T C -0.437 174.227 174.700 -0.059 0.000 0.938 28 T CA -0.388 61.662 62.100 -0.083 0.000 1.119 28 T CB -0.138 68.523 68.868 -0.345 0.000 0.891 28 T HN 0.308 nan 8.240 nan 0.000 0.526 29 V N 3.815 123.741 119.914 0.020 0.000 2.448 29 V HA 0.486 4.606 4.120 0.000 0.000 0.295 29 V C 0.040 176.216 176.094 0.138 0.000 1.025 29 V CA -0.771 61.609 62.300 0.134 0.000 0.859 29 V CB 2.032 33.959 31.823 0.173 0.000 0.988 29 V HN 0.904 nan 8.190 nan 0.000 0.431 30 S N 3.101 118.941 115.700 0.234 0.000 2.537 30 S HA 0.824 5.294 4.470 0.000 0.000 0.301 30 S C -0.343 174.313 174.600 0.094 0.000 1.092 30 S CA -0.678 57.632 58.200 0.184 0.000 1.048 30 S CB 2.040 65.395 63.200 0.259 0.000 1.053 30 S HN 0.837 nan 8.310 nan 0.000 0.501 31 V N -0.375 119.579 119.914 0.065 0.000 2.864 31 V HA 1.007 5.127 4.120 0.000 0.000 0.314 31 V C -0.251 175.857 176.094 0.024 0.000 1.073 31 V CA -0.392 61.931 62.300 0.039 0.000 0.956 31 V CB 1.565 33.414 31.823 0.044 0.000 1.023 31 V HN 0.848 nan 8.190 nan 0.000 0.435 32 T N 1.300 115.860 114.554 0.010 0.000 2.749 32 T HA 0.711 5.061 4.350 0.000 0.000 0.310 32 T C 0.101 174.799 174.700 -0.002 0.000 1.496 32 T CA 0.339 62.441 62.100 0.003 0.000 1.006 32 T CB 1.734 70.600 68.868 -0.004 0.000 1.457 32 T HN 1.642 nan 8.240 nan 0.000 0.497 33 A N 1.153 123.971 122.820 -0.003 0.000 2.431 33 A HA 0.663 4.984 4.320 0.000 0.000 0.239 33 A C 0.556 178.134 177.584 -0.010 0.000 1.230 33 A CA 0.717 52.750 52.037 -0.006 0.000 0.928 33 A CB -0.178 18.821 19.000 -0.002 0.000 1.006 33 A HN 1.367 nan 8.150 nan 0.000 0.520 34 S N -3.022 112.671 115.700 -0.012 0.000 2.579 34 S HA 0.554 5.024 4.470 0.000 0.000 0.272 34 S C 1.005 175.595 174.600 -0.017 0.000 1.141 34 S CA 0.122 58.314 58.200 -0.013 0.000 0.843 34 S CB 0.991 64.185 63.200 -0.009 0.000 1.122 34 S HN 0.619 nan 8.310 nan 0.000 0.468 35 G N 0.759 109.549 108.800 -0.017 0.000 2.432 35 G HA2 0.053 4.013 3.960 0.000 0.000 0.219 35 G HA3 0.053 4.013 3.960 0.000 0.000 0.219 35 G C 1.413 176.302 174.900 -0.018 0.000 1.135 35 G CA 0.968 46.056 45.100 -0.020 0.000 0.767 35 G HN 1.245 nan 8.290 nan 0.000 0.550 36 A N 0.883 123.695 122.820 -0.014 0.000 1.898 36 A HA 0.193 4.514 4.320 0.000 0.000 0.216 36 A C 2.717 180.293 177.584 -0.013 0.000 1.181 36 A CA 2.009 54.038 52.037 -0.012 0.000 0.620 36 A CB -1.051 17.944 19.000 -0.009 0.000 0.819 36 A HN 0.497 nan 8.150 nan 0.000 0.442 37 G N -0.080 108.713 108.800 -0.012 0.000 2.418 37 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 37 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 37 G C 1.504 176.392 174.900 -0.019 0.000 1.158 37 G CA 1.241 46.335 45.100 -0.011 0.000 0.771 37 G HN 0.515 nan 8.290 nan 0.000 0.545 38 L N 0.686 121.894 121.223 -0.025 0.000 2.012 38 L HA -0.001 4.339 4.340 0.000 0.000 0.210 38 L C 2.884 179.730 176.870 -0.040 0.000 1.073 38 L CA 1.860 56.677 54.840 -0.038 0.000 0.748 38 L CB -0.560 41.474 42.059 -0.041 0.000 0.891 38 L HN 0.156 nan 8.230 nan 0.000 0.431 39 R N -0.609 119.872 120.500 -0.031 0.000 2.105 39 R HA -0.196 4.144 4.340 0.000 0.000 0.239 39 R C 2.232 178.517 176.300 -0.026 0.000 1.135 39 R CA 1.585 57.668 56.100 -0.029 0.000 0.967 39 R CB -0.351 29.936 30.300 -0.022 0.000 0.861 39 R HN 0.408 nan 8.270 nan 0.000 0.442 40 E N 0.642 120.829 120.200 -0.021 0.000 2.051 40 E HA -0.055 4.295 4.350 0.000 0.000 0.192 40 E C 0.644 177.233 176.600 -0.018 0.000 0.991 40 E CA 0.754 57.145 56.400 -0.015 0.000 0.799 40 E CB 0.017 29.712 29.700 -0.008 0.000 0.748 40 E HN 0.154 nan 8.360 nan 0.000 0.449 44 N N -0.519 118.174 118.700 -0.011 0.000 2.210 44 N HA 0.140 4.880 4.740 0.000 0.000 0.203 44 N C -0.484 175.034 175.510 0.013 0.000 1.175 44 N CA 0.164 53.215 53.050 0.003 0.000 0.894 44 N CB 0.880 39.374 38.487 0.011 0.000 1.041 44 N HN -0.019 nan 8.380 nan 0.000 0.506 45 Q N -0.079 119.718 119.800 -0.005 0.000 2.421 45 Q HA 0.366 4.706 4.340 0.000 0.000 0.280 45 Q C -1.225 174.756 176.000 -0.033 0.000 1.085 45 Q CA -0.620 55.191 55.803 0.014 0.000 0.807 45 Q CB 2.451 31.217 28.738 0.047 0.000 1.405 45 Q HN -0.075 nan 8.270 nan 0.000 0.419 46 S N 0.754 116.463 115.700 0.015 0.000 2.510 46 S HA 0.346 4.816 4.470 0.000 0.000 0.279 46 S C -0.697 173.856 174.600 -0.078 0.000 1.284 46 S CA -0.347 57.850 58.200 -0.004 0.000 1.059 46 S CB 0.138 63.365 63.200 0.045 0.000 0.901 46 S HN 0.361 nan 8.310 nan 0.000 0.491 47 V N 5.834 125.676 119.914 -0.120 0.000 2.444 47 V HA 0.334 4.455 4.120 0.000 0.000 0.294 47 V C 0.173 176.217 176.094 -0.083 0.000 1.022 47 V CA -0.659 61.531 62.300 -0.184 0.000 0.850 47 V CB 1.890 33.571 31.823 -0.237 0.000 0.992 47 V HN 0.912 nan 8.190 nan 0.000 0.426 48 D N 3.265 123.638 120.400 -0.045 0.000 2.271 48 D HA 0.190 4.830 4.640 0.000 0.000 0.206 48 D C 0.195 176.432 176.300 -0.105 0.000 0.967 48 D CA 0.894 54.869 54.000 -0.043 0.000 0.867 48 D CB 1.443 42.249 40.800 0.009 0.000 0.960 48 D HN 0.344 nan 8.370 nan 0.000 0.509 49 L N 0.390 121.531 121.223 -0.137 0.000 2.549 49 L HA 0.389 4.730 4.340 0.000 0.000 0.259 49 L C -1.932 174.837 176.870 -0.169 0.000 0.934 49 L CA -0.558 54.183 54.840 -0.165 0.000 0.865 49 L CB 2.424 44.345 42.059 -0.229 0.000 1.352 49 L HN -0.287 nan 8.230 nan 0.000 0.410 50 I N 4.729 125.211 120.570 -0.147 0.000 2.465 50 I HA 0.397 4.567 4.170 0.000 0.000 0.291 50 I C -0.861 175.170 176.117 -0.143 0.000 1.014 50 I CA -0.463 60.755 61.300 -0.137 0.000 1.093 50 I CB 1.928 39.867 38.000 -0.103 0.000 1.267 50 I HN 0.407 nan 8.210 nan 0.000 0.431 51 L N 6.801 127.929 121.223 -0.159 0.000 2.255 51 L HA 0.441 4.781 4.340 0.000 0.000 0.289 51 L C -0.798 176.009 176.870 -0.105 0.000 1.046 51 L CA -0.479 54.275 54.840 -0.142 0.000 0.816 51 L CB 1.140 43.095 42.059 -0.172 0.000 1.197 51 L HN 0.389 nan 8.230 nan 0.000 0.427 52 L N 3.867 125.032 121.223 -0.097 0.000 2.319 52 L HA 0.429 4.770 4.340 0.000 0.000 0.281 52 L C -0.327 176.487 176.870 -0.094 0.000 1.005 52 L CA -0.083 54.707 54.840 -0.083 0.000 0.828 52 L CB 1.359 43.376 42.059 -0.071 0.000 1.227 52 L HN 0.411 nan 8.230 nan 0.000 0.415 53 D N 3.871 124.225 120.400 -0.078 0.000 2.351 53 D HA 0.029 4.669 4.640 0.000 0.000 0.251 53 D C 1.279 177.536 176.300 -0.072 0.000 1.137 53 D CA 0.204 54.155 54.000 -0.082 0.000 0.879 53 D CB 1.305 42.070 40.800 -0.059 0.000 1.181 53 D HN 0.736 nan 8.370 nan 0.000 0.448 54 I N 3.192 123.709 120.570 -0.088 0.000 2.361 54 I HA -0.244 3.926 4.170 0.000 0.000 0.251 54 I C 1.053 177.153 176.117 -0.029 0.000 1.133 54 I CA 0.855 62.120 61.300 -0.058 0.000 1.413 54 I CB -0.061 37.900 38.000 -0.065 0.000 1.073 54 I HN 0.463 nan 8.210 nan 0.000 0.424 55 N N 1.608 120.289 118.700 -0.031 0.000 2.500 55 N HA 0.548 5.288 4.740 0.000 0.000 0.236 55 N C -0.732 174.767 175.510 -0.018 0.000 1.022 55 N CA -0.296 52.743 53.050 -0.018 0.000 0.935 55 N CB 0.134 38.611 38.487 -0.015 0.000 1.147 55 N HN 0.184 nan 8.380 nan 0.000 0.512 56 L N 1.379 122.594 121.223 -0.015 0.000 2.319 56 L HA 0.617 4.957 4.340 0.000 0.000 0.267 56 L C -0.987 175.878 176.870 -0.009 0.000 1.011 56 L CA -1.906 52.926 54.840 -0.014 0.000 0.818 56 L CB 2.337 44.387 42.059 -0.016 0.000 1.316 56 L HN 0.359 nan 8.230 nan 0.000 0.432 57 P HA -0.122 nan 4.420 nan 0.000 0.219 57 P C 0.242 177.539 177.300 -0.005 0.000 1.150 57 P CA 1.219 64.315 63.100 -0.006 0.000 0.814 57 P CB 0.216 31.913 31.700 -0.005 0.000 0.787 58 D N -0.721 119.676 120.400 -0.007 0.000 2.422 58 D HA 0.002 4.642 4.640 0.000 0.000 0.218 58 D C 0.728 177.024 176.300 -0.006 0.000 1.047 58 D CA 0.352 54.348 54.000 -0.006 0.000 0.885 58 D CB 0.041 40.837 40.800 -0.007 0.000 1.035 58 D HN 0.390 nan 8.370 nan 0.000 0.502 59 E N -0.610 119.586 120.200 -0.007 0.000 2.458 59 E HA 0.260 4.610 4.350 0.000 0.000 0.278 59 E C -0.899 175.697 176.600 -0.006 0.000 1.004 59 E CA -1.024 55.373 56.400 -0.006 0.000 0.823 59 E CB 0.771 30.466 29.700 -0.008 0.000 1.396 59 E HN -0.149 nan 8.360 nan 0.000 0.463 60 N N 0.078 118.776 118.700 -0.003 0.000 2.442 60 N HA 0.061 4.801 4.740 0.000 0.000 0.265 60 N C 0.697 176.206 175.510 -0.000 0.000 1.138 60 N CA 0.646 53.696 53.050 0.000 0.000 0.956 60 N CB 1.429 39.918 38.487 0.003 0.000 1.067 60 N HN 0.719 nan 8.380 nan 0.000 0.474 61 G N 4.365 113.165 108.800 0.000 0.000 2.408 61 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 61 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 61 G C 1.138 176.042 174.900 0.008 0.000 1.150 61 G CA 0.284 45.382 45.100 -0.004 0.000 0.776 61 G HN 0.525 nan 8.290 nan 0.000 0.542 65 T N 0.433 114.985 114.554 -0.003 0.000 2.635 65 T HA -0.244 4.107 4.350 0.000 0.000 0.267 65 T C 1.799 176.498 174.700 -0.002 0.000 1.040 65 T CA 2.278 64.377 62.100 -0.001 0.000 1.156 65 T CB -0.213 68.664 68.868 0.015 0.000 0.863 65 T HN 0.257 nan 8.240 nan 0.000 0.430 66 R N 1.428 121.929 120.500 0.002 0.000 2.081 66 R HA 0.080 4.420 4.340 0.000 0.000 0.235 66 R C 2.423 178.719 176.300 -0.006 0.000 1.131 66 R CA 1.670 57.770 56.100 -0.001 0.000 0.960 66 R CB -0.972 29.329 30.300 0.001 0.000 0.856 66 R HN 0.361 nan 8.270 nan 0.000 0.436 67 A N 0.456 123.272 122.820 -0.007 0.000 1.908 67 A HA -0.127 4.193 4.320 0.000 0.000 0.218 67 A C 2.251 179.827 177.584 -0.014 0.000 1.181 67 A CA 1.607 53.638 52.037 -0.010 0.000 0.627 67 A CB -0.691 18.303 19.000 -0.010 0.000 0.818 67 A HN 0.355 nan 8.150 nan 0.000 0.445 68 L N -1.305 119.909 121.223 -0.016 0.000 2.017 68 L HA -0.192 4.148 4.340 0.000 0.000 0.208 68 L C 2.785 179.643 176.870 -0.020 0.000 1.073 68 L CA 1.800 56.627 54.840 -0.022 0.000 0.745 68 L CB -0.418 41.625 42.059 -0.027 0.000 0.894 68 L HN 0.371 nan 8.230 nan 0.000 0.432 69 R N 0.651 121.142 120.500 -0.016 0.000 2.115 69 R HA -0.141 4.199 4.340 0.000 0.000 0.230 69 R C 1.983 178.275 176.300 -0.014 0.000 1.111 69 R CA 1.380 57.472 56.100 -0.015 0.000 0.976 69 R CB -0.278 30.017 30.300 -0.010 0.000 0.870 69 R HN 0.356 nan 8.270 nan 0.000 0.445 70 E N -0.485 119.708 120.200 -0.012 0.000 2.153 70 E HA -0.138 4.212 4.350 0.000 0.000 0.194 70 E C 1.855 178.447 176.600 -0.013 0.000 0.988 70 E CA 1.139 57.532 56.400 -0.011 0.000 0.811 70 E CB 0.060 29.754 29.700 -0.009 0.000 0.746 70 E HN 0.307 nan 8.360 nan 0.000 0.466 71 R N -0.503 119.988 120.500 -0.015 0.000 2.237 71 R HA 0.160 4.500 4.340 0.000 0.000 0.195 71 R C 0.590 176.879 176.300 -0.018 0.000 0.956 71 R CA 0.156 56.247 56.100 -0.016 0.000 1.029 71 R CB 0.825 31.115 30.300 -0.017 0.000 0.972 71 R HN -0.110 nan 8.270 nan 0.000 0.493 72 S N -1.100 114.588 115.700 -0.021 0.000 2.550 72 S HA 0.116 4.586 4.470 0.000 0.000 0.270 72 S C 0.269 174.853 174.600 -0.026 0.000 1.145 72 S CA -0.750 57.435 58.200 -0.024 0.000 0.852 72 S CB 1.734 64.917 63.200 -0.029 0.000 1.119 72 S HN 0.157 nan 8.310 nan 0.000 0.465 73 T N 0.430 114.968 114.554 -0.027 0.000 3.219 73 T HA 0.223 4.573 4.350 0.000 0.000 0.249 73 T C 0.884 175.562 174.700 -0.037 0.000 1.099 73 T CA 0.114 62.196 62.100 -0.030 0.000 0.988 73 T CB -0.288 68.562 68.868 -0.031 0.000 0.999 73 T HN 0.674 nan 8.240 nan 0.000 0.550 74 V N 2.446 122.336 119.914 -0.040 0.000 2.843 74 V HA 0.402 4.522 4.120 0.000 0.000 0.305 74 V C 1.079 177.139 176.094 -0.056 0.000 1.120 74 V CA 0.115 62.383 62.300 -0.052 0.000 1.254 74 V CB 0.002 31.791 31.823 -0.057 0.000 0.901 74 V HN 0.652 nan 8.190 nan 0.000 0.503 75 G N 6.565 115.322 108.800 -0.071 0.000 2.442 75 G HA2 0.486 4.446 3.960 0.000 0.000 0.249 75 G HA3 0.486 4.446 3.960 0.000 0.000 0.249 75 G C -0.691 174.165 174.900 -0.074 0.000 1.263 75 G CA -0.442 44.615 45.100 -0.072 0.000 0.846 75 G HN 0.807 nan 8.290 nan 0.000 0.555 76 I N 1.916 122.453 120.570 -0.055 0.000 2.512 76 I HA 0.326 4.496 4.170 0.000 0.000 0.287 76 I C -0.615 175.478 176.117 -0.040 0.000 1.069 76 I CA -0.460 60.809 61.300 -0.053 0.000 1.056 76 I CB 2.207 40.186 38.000 -0.034 0.000 1.229 76 I HN 0.229 nan 8.210 nan 0.000 0.429 77 I N 6.734 127.268 120.570 -0.060 0.000 2.418 77 I HA 0.398 4.568 4.170 0.000 0.000 0.287 77 I C -0.475 175.594 176.117 -0.081 0.000 1.008 77 I CA -0.561 60.710 61.300 -0.048 0.000 1.104 77 I CB 1.817 39.786 38.000 -0.052 0.000 1.264 77 I HN 0.336 nan 8.210 nan 0.000 0.438 78 L N 6.662 127.827 121.223 -0.097 0.000 2.350 78 L HA 0.505 4.845 4.340 0.000 0.000 0.275 78 L C -0.448 176.223 176.870 -0.331 0.000 1.099 78 L CA -0.649 54.064 54.840 -0.213 0.000 0.808 78 L CB 1.550 43.454 42.059 -0.259 0.000 1.149 78 L HN 0.281 nan 8.230 nan 0.000 0.442 79 V N 1.621 121.358 119.914 -0.295 0.000 2.540 79 V HA 0.617 4.737 4.120 0.000 0.000 0.302 79 V C -0.081 175.845 176.094 -0.279 0.000 1.035 79 V CA -0.408 61.739 62.300 -0.255 0.000 0.873 79 V CB 1.877 33.617 31.823 -0.137 0.000 0.992 79 V HN 0.838 nan 8.190 nan 0.000 0.428 80 T N 2.192 116.588 114.554 -0.264 0.000 2.864 80 T HA 0.602 4.952 4.350 0.000 0.000 0.299 80 T C 0.807 175.463 174.700 -0.074 0.000 1.166 80 T CA 0.364 62.362 62.100 -0.170 0.000 1.007 80 T CB 1.948 70.699 68.868 -0.196 0.000 1.219 80 T HN 0.790 nan 8.240 nan 0.000 0.506 81 G N 0.412 109.193 108.800 -0.032 0.000 2.887 81 G HA2 0.470 4.430 3.960 0.000 0.000 0.211 81 G HA3 0.470 4.430 3.960 0.000 0.000 0.211 81 G C 0.563 175.472 174.900 0.015 0.000 1.152 81 G CA 0.384 45.479 45.100 -0.008 0.000 0.769 81 G HN 0.989 nan 8.290 nan 0.000 0.541 82 R N -0.096 120.425 120.500 0.035 0.000 2.407 82 R HA 0.781 5.121 4.340 0.000 0.000 0.303 82 R C 0.637 176.989 176.300 0.088 0.000 0.981 82 R CA 0.164 56.296 56.100 0.054 0.000 0.905 82 R CB 0.505 30.838 30.300 0.055 0.000 1.099 82 R HN 0.374 nan 8.270 nan 0.000 0.459 83 S N 0.826 116.565 115.700 0.065 0.000 2.582 83 S HA 0.193 4.664 4.470 0.000 0.000 0.234 83 S C 0.432 175.062 174.600 0.049 0.000 0.961 83 S CA 0.182 58.423 58.200 0.067 0.000 0.953 83 S CB -0.098 63.128 63.200 0.043 0.000 0.800 83 S HN 0.868 nan 8.310 nan 0.000 0.471 84 D N 0.292 120.717 120.400 0.042 0.000 2.264 84 D HA 0.475 5.115 4.640 0.000 0.000 0.249 84 D C 1.226 177.509 176.300 -0.028 0.000 1.070 84 D CA -0.119 53.886 54.000 0.009 0.000 0.912 84 D CB 1.109 41.913 40.800 0.007 0.000 1.193 84 D HN 0.045 nan 8.370 nan 0.000 0.427 85 R N 2.542 123.017 120.500 -0.041 0.000 2.081 85 R HA -0.074 4.266 4.340 0.000 0.000 0.235 85 R C 2.215 178.451 176.300 -0.106 0.000 1.131 85 R CA 1.827 57.883 56.100 -0.074 0.000 0.960 85 R CB -1.573 28.697 30.300 -0.050 0.000 0.856 85 R HN 0.702 nan 8.270 nan 0.000 0.436 86 I N 1.505 122.031 120.570 -0.074 0.000 2.179 86 I HA -0.258 3.912 4.170 0.000 0.000 0.242 86 I C 1.875 177.930 176.117 -0.103 0.000 1.088 86 I CA 1.956 63.212 61.300 -0.073 0.000 1.357 86 I CB -0.125 37.850 38.000 -0.041 0.000 1.051 86 I HN 0.405 nan 8.210 nan 0.000 0.409 87 D N 0.056 120.402 120.400 -0.090 0.000 2.117 87 D HA -0.229 4.411 4.640 0.000 0.000 0.197 87 D C 2.224 178.322 176.300 -0.336 0.000 0.987 87 D CA 1.123 55.074 54.000 -0.082 0.000 0.829 87 D CB -0.327 40.501 40.800 0.047 0.000 0.961 87 D HN 0.316 nan 8.370 nan 0.000 0.460 88 R N 0.565 120.720 120.500 -0.575 0.000 2.073 88 R HA -0.069 4.271 4.340 0.000 0.000 0.234 88 R C 2.532 178.446 176.300 -0.644 0.000 1.134 88 R CA 0.815 56.201 56.100 -1.190 0.000 0.952 88 R CB -0.258 29.634 30.300 -0.680 0.000 0.850 88 R HN 0.099 nan 8.270 nan 0.000 0.433 89 I N -0.009 120.367 120.570 -0.323 0.000 2.252 89 I HA -0.248 3.923 4.170 0.000 0.000 0.245 89 I C 2.096 178.128 176.117 -0.141 0.000 1.102 89 I CA 0.861 62.051 61.300 -0.185 0.000 1.385 89 I CB 0.001 37.932 38.000 -0.114 0.000 1.064 89 I HN 0.056 nan 8.210 nan 0.000 0.414 90 V N 0.762 120.598 119.914 -0.131 0.000 2.295 90 V HA -0.232 3.888 4.120 0.000 0.000 0.246 90 V C 2.581 178.655 176.094 -0.033 0.000 1.049 90 V CA 2.168 64.431 62.300 -0.062 0.000 1.024 90 V CB -1.450 30.352 31.823 -0.035 0.000 0.648 90 V HN 0.578 nan 8.190 nan 0.000 0.447 91 G N -0.064 108.716 108.800 -0.034 0.000 2.476 91 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 91 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 91 G C 1.579 176.522 174.900 0.071 0.000 1.164 91 G CA 1.211 46.377 45.100 0.109 0.000 0.768 91 G HN 0.478 nan 8.290 nan 0.000 0.560 92 L N 0.180 121.402 121.223 -0.002 0.000 2.056 92 L HA 0.068 4.408 4.340 0.000 0.000 0.207 92 L C 1.812 178.681 176.870 -0.002 0.000 1.078 92 L CA 0.462 55.306 54.840 0.005 0.000 0.749 92 L CB -0.449 41.593 42.059 -0.029 0.000 0.901 92 L HN 0.292 nan 8.230 nan 0.000 0.433 96 A N 0.770 123.611 122.820 0.035 0.000 2.520 96 A HA 0.436 4.756 4.320 0.000 0.000 0.245 96 A C 1.146 178.754 177.584 0.040 0.000 1.072 96 A CA 0.606 52.670 52.037 0.045 0.000 0.761 96 A CB 0.304 19.363 19.000 0.099 0.000 1.004 96 A HN 0.182 nan 8.150 nan 0.000 0.499 97 D N 0.407 120.822 120.400 0.024 0.000 2.178 97 D HA -0.049 4.591 4.640 0.000 0.000 0.202 97 D C 0.050 176.376 176.300 0.043 0.000 0.974 97 D CA 1.438 55.453 54.000 0.025 0.000 0.841 97 D CB 0.346 41.152 40.800 0.009 0.000 0.953 97 D HN 0.647 nan 8.370 nan 0.000 0.478 98 D N -1.992 118.442 120.400 0.058 0.000 2.615 98 D HA 0.224 4.864 4.640 0.000 0.000 0.267 98 D C -1.795 174.593 176.300 0.147 0.000 1.236 98 D CA -0.608 53.445 54.000 0.089 0.000 0.839 98 D CB 1.905 42.742 40.800 0.062 0.000 1.380 98 D HN -0.177 nan 8.370 nan 0.000 0.433 99 Y N 1.392 121.692 120.300 -0.000 0.000 2.330 99 Y HA 0.432 4.982 4.550 0.000 0.000 0.324 99 Y C -1.341 174.560 175.900 0.001 0.000 1.093 99 Y CA -0.628 57.470 58.100 -0.002 0.000 1.103 99 Y CB 0.971 39.429 38.460 -0.003 0.000 1.183 99 Y HN 0.198 nan 8.280 nan 0.000 0.433 100 V N 2.287 122.169 119.914 -0.053 0.000 2.864 100 V HA 0.915 5.035 4.120 0.000 0.000 0.314 100 V C -0.430 175.622 176.094 -0.070 0.000 1.073 100 V CA -0.377 61.918 62.300 -0.008 0.000 0.956 100 V CB 1.567 33.384 31.823 -0.010 0.000 1.023 100 V HN 0.828 nan 8.190 nan 0.000 0.435 101 T N 0.815 115.372 114.554 0.005 0.000 2.855 101 T HA 0.611 4.961 4.350 0.000 0.000 0.281 101 T C -0.416 174.278 174.700 -0.011 0.000 1.007 101 T CA -0.879 61.222 62.100 0.001 0.000 1.009 101 T CB 1.486 70.387 68.868 0.055 0.000 0.983 101 T HN 0.850 nan 8.240 nan 0.000 0.455 102 K N 2.553 122.941 120.400 -0.020 0.000 2.185 102 K HA 0.443 4.763 4.320 0.000 0.000 0.271 102 K C -2.059 174.536 176.600 -0.007 0.000 1.013 102 K CA -1.638 54.638 56.287 -0.018 0.000 0.943 102 K CB 0.306 32.793 32.500 -0.023 0.000 0.998 102 K HN 0.558 nan 8.250 nan 0.000 0.468 103 P HA 0.119 nan 4.420 nan 0.000 0.275 103 P C -0.699 176.588 177.300 -0.022 0.000 1.227 103 P CA -0.288 62.802 63.100 -0.016 0.000 0.781 103 P CB 0.617 32.309 31.700 -0.013 0.000 0.906 104 L N 2.118 123.320 121.223 -0.036 0.000 2.380 104 L HA 0.152 4.492 4.340 0.000 0.000 0.273 104 L C 1.042 177.878 176.870 -0.056 0.000 1.138 104 L CA -0.075 54.737 54.840 -0.045 0.000 0.832 104 L CB -0.017 42.005 42.059 -0.061 0.000 1.124 104 L HN 0.338 nan 8.230 nan 0.000 0.454 105 E N 3.907 124.083 120.200 -0.040 0.000 1.932 105 E HA 0.086 4.436 4.350 0.000 0.000 0.275 105 E C 0.673 177.230 176.600 -0.072 0.000 1.159 105 E CA -0.158 56.217 56.400 -0.041 0.000 0.905 105 E CB 0.707 30.400 29.700 -0.012 0.000 1.059 105 E HN 0.576 nan 8.360 nan 0.000 0.400 106 L N 2.360 123.491 121.223 -0.153 0.000 2.156 106 L HA -0.125 4.215 4.340 0.000 0.000 0.208 106 L C 2.304 179.085 176.870 -0.149 0.000 1.095 106 L CA 0.949 55.593 54.840 -0.326 0.000 0.770 106 L CB -0.224 41.345 42.059 -0.816 0.000 0.914 106 L HN 0.454 nan 8.230 nan 0.000 0.439 107 R N 0.330 120.823 120.500 -0.012 0.000 2.070 107 R HA -0.186 4.154 4.340 0.000 0.000 0.233 107 R C 2.210 178.539 176.300 0.049 0.000 1.137 107 R CA 1.586 57.726 56.100 0.067 0.000 0.945 107 R CB -0.271 30.064 30.300 0.059 0.000 0.845 107 R HN 0.254 nan 8.270 nan 0.000 0.430 108 E N 0.720 120.938 120.200 0.031 0.000 2.058 108 E HA -0.212 4.138 4.350 0.000 0.000 0.194 108 E C 1.823 178.461 176.600 0.063 0.000 0.997 108 E CA 1.034 57.458 56.400 0.040 0.000 0.801 108 E CB -0.204 29.514 29.700 0.031 0.000 0.746 108 E HN 0.082 nan 8.360 nan 0.000 0.450 109 L N 0.133 121.391 121.223 0.058 0.000 2.012 109 L HA -0.142 4.198 4.340 0.000 0.000 0.210 109 L C 2.286 179.288 176.870 0.220 0.000 1.073 109 L CA 1.432 56.345 54.840 0.121 0.000 0.748 109 L CB -0.648 41.477 42.059 0.109 0.000 0.891 109 L HN 0.123 nan 8.230 nan 0.000 0.431 110 V N -1.279 118.727 119.914 0.153 0.000 2.407 110 V HA -0.215 3.905 4.120 0.000 0.000 0.248 110 V C 2.347 178.577 176.094 0.228 0.000 1.055 110 V CA 1.859 64.271 62.300 0.187 0.000 1.049 110 V CB 0.015 31.869 31.823 0.052 0.000 0.662 110 V HN 0.342 nan 8.190 nan 0.000 0.455 111 V N 0.385 120.385 119.914 0.144 0.000 2.453 111 V HA -0.144 3.976 4.120 0.000 0.000 0.247 111 V C 2.578 178.744 176.094 0.121 0.000 1.048 111 V CA 2.062 64.431 62.300 0.115 0.000 1.049 111 V CB -0.982 30.879 31.823 0.064 0.000 0.672 111 V HN 0.559 nan 8.190 nan 0.000 0.457 112 R N 0.806 121.377 120.500 0.120 0.000 2.091 112 R HA -0.126 4.214 4.340 0.000 0.000 0.238 112 R C 2.038 178.409 176.300 0.118 0.000 1.136 112 R CA 1.841 58.004 56.100 0.105 0.000 0.959 112 R CB -1.064 29.290 30.300 0.090 0.000 0.856 112 R HN 0.325 nan 8.270 nan 0.000 0.437 113 V N 1.528 121.544 119.914 0.170 0.000 2.295 113 V HA -0.261 3.860 4.120 0.000 0.000 0.246 113 V C 2.489 178.666 176.094 0.138 0.000 1.049 113 V CA 2.213 64.597 62.300 0.140 0.000 1.024 113 V CB -0.638 31.347 31.823 0.270 0.000 0.648 113 V HN 0.464 nan 8.190 nan 0.000 0.447 114 K N 0.289 120.831 120.400 0.237 0.000 2.044 114 K HA -0.275 4.045 4.320 0.000 0.000 0.210 114 K C 1.908 178.615 176.600 0.177 0.000 1.049 114 K CA 2.296 58.724 56.287 0.236 0.000 0.927 114 K CB -0.255 32.373 32.500 0.213 0.000 0.713 114 K HN 0.448 nan 8.250 nan 0.000 0.443 115 N N 1.007 119.794 118.700 0.144 0.000 2.216 115 N HA -0.126 4.615 4.740 0.000 0.000 0.183 115 N C 1.662 177.308 175.510 0.227 0.000 1.017 115 N CA 0.650 53.802 53.050 0.171 0.000 0.861 115 N CB -0.346 38.199 38.487 0.096 0.000 0.986 115 N HN 0.147 nan 8.380 nan 0.000 0.428 116 L N 1.055 122.355 121.223 0.127 0.000 2.046 116 L HA 0.008 4.348 4.340 0.000 0.000 0.208 116 L C 1.867 178.753 176.870 0.028 0.000 1.077 116 L CA 1.318 56.202 54.840 0.073 0.000 0.747 116 L CB -0.696 41.374 42.059 0.019 0.000 0.896 116 L HN 0.108 nan 8.230 nan 0.000 0.432 117 L N -2.022 119.186 121.223 -0.026 0.000 2.083 117 L HA -0.253 4.087 4.340 0.000 0.000 0.209 117 L C 2.394 179.247 176.870 -0.028 0.000 1.083 117 L CA 1.665 56.398 54.840 -0.178 0.000 0.752 117 L CB -0.734 41.068 42.059 -0.429 0.000 0.899 117 L HN 0.533 nan 8.230 nan 0.000 0.433 118 W N 0.836 122.108 121.300 -0.046 0.000 2.338 118 W HA -0.207 4.453 4.660 0.001 0.000 0.304 118 W C 2.696 179.223 176.519 0.012 0.000 1.212 118 W CA 1.297 58.653 57.345 0.019 0.000 1.264 118 W CB -0.060 29.423 29.460 0.039 0.000 1.142 118 W HN -0.091 nan 8.180 nan 0.000 0.512 119 R N 0.200 120.694 120.500 -0.011 0.000 2.075 119 R HA -0.098 4.242 4.340 0.000 0.000 0.232 119 R C 2.144 178.336 176.300 -0.180 0.000 1.126 119 R CA 1.756 57.742 56.100 -0.190 0.000 0.963 119 R CB -1.246 29.053 30.300 -0.002 0.000 0.858 119 R HN 0.365 nan 8.270 nan 0.000 0.435 120 I N 0.834 121.341 120.570 -0.106 0.000 2.493 120 I HA -0.194 3.976 4.170 0.000 0.000 0.254 120 I C 0.477 176.544 176.117 -0.083 0.000 1.160 120 I CA 0.777 62.025 61.300 -0.088 0.000 1.445 120 I CB -0.184 37.767 38.000 -0.081 0.000 1.086 120 I HN 0.019 nan 8.210 nan 0.000 0.433 121 D N 0.000 120.344 120.400 -0.094 0.000 6.856 121 D HA 0.000 4.640 4.640 0.000 0.000 0.175 121 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 121 D CB 0.000 40.802 40.800 0.004 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683