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_B 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 0.000 177.255 177.300 -0.076 0.000 1.155 2 P CA 0.000 63.021 63.100 -0.131 0.000 0.800 2 P CB 0.000 31.664 31.700 -0.059 0.000 0.726 3 H N 0.032 119.215 119.070 0.189 0.000 2.629 3 H HA 0.199 4.766 4.556 0.019 0.000 0.357 3 H C -0.162 175.346 175.328 0.301 0.000 1.121 3 H CA 0.464 56.660 56.048 0.246 0.000 1.406 3 H CB 0.629 30.569 29.762 0.298 0.000 1.456 3 H HN 0.426 nan 8.280 nan 0.000 0.579 4 H N 2.811 122.022 119.070 0.236 0.000 2.556 4 H HA 0.348 4.908 4.556 0.006 0.000 0.310 4 H C -0.399 174.959 175.328 0.050 0.000 1.057 4 H CA -0.601 55.524 56.048 0.127 0.000 1.264 4 H CB 0.336 30.145 29.762 0.079 0.000 1.404 4 H HN 0.405 nan 8.280 nan 0.000 0.462 5 I N 5.719 126.417 120.570 0.213 0.000 2.441 5 I HA 0.199 4.382 4.170 0.021 0.000 0.295 5 I C -0.582 175.467 176.117 -0.114 0.000 0.994 5 I CA -0.953 60.291 61.300 -0.092 0.000 1.144 5 I CB 1.980 39.806 38.000 -0.289 0.000 1.314 5 I HN 0.312 nan 8.210 nan 0.000 0.445 6 V N 7.001 126.790 119.914 -0.209 0.000 2.448 6 V HA 0.439 4.571 4.120 0.021 0.000 0.295 6 V C -0.047 175.956 176.094 -0.152 0.000 1.025 6 V CA -0.516 61.685 62.300 -0.163 0.000 0.859 6 V CB 1.813 33.525 31.823 -0.186 0.000 0.988 6 V HN 0.451 nan 8.190 nan 0.000 0.431 7 I N 5.015 125.519 120.570 -0.109 0.000 2.321 7 I HA 0.370 4.553 4.170 0.021 0.000 0.291 7 I C -0.444 175.642 176.117 -0.052 0.000 0.998 7 I CA -0.621 60.622 61.300 -0.095 0.000 1.227 7 I CB 1.765 39.724 38.000 -0.069 0.000 1.368 7 I HN 0.274 nan 8.210 nan 0.000 0.466 8 V N 5.797 125.682 119.914 -0.049 0.000 2.294 8 V HA 0.371 4.503 4.120 0.021 0.000 0.272 8 V C -0.280 175.803 176.094 -0.017 0.000 1.027 8 V CA -0.334 61.948 62.300 -0.030 0.000 0.823 8 V CB 0.891 32.694 31.823 -0.034 0.000 1.030 8 V HN 0.679 nan 8.190 nan 0.000 0.457 9 E N 2.801 122.997 120.200 -0.007 0.000 2.287 9 E HA 0.272 4.635 4.350 0.021 0.000 0.274 9 E C 0.154 176.757 176.600 0.005 0.000 0.896 9 E CA -0.456 55.945 56.400 0.002 0.000 0.788 9 E CB 1.892 31.599 29.700 0.011 0.000 1.244 9 E HN 0.545 nan 8.360 nan 0.000 0.408 10 D N 2.835 123.237 120.400 0.004 0.000 2.178 10 D HA -0.121 4.532 4.640 0.021 0.000 0.202 10 D C 0.013 176.318 176.300 0.008 0.000 0.974 10 D CA 0.753 54.756 54.000 0.004 0.000 0.841 10 D CB 0.429 41.230 40.800 0.002 0.000 0.953 10 D HN 0.284 nan 8.370 nan 0.000 0.478 11 E N -0.057 120.149 120.200 0.010 0.000 2.089 11 E HA 0.102 4.465 4.350 0.021 0.000 0.284 11 E C -1.864 174.746 176.600 0.017 0.000 1.023 11 E CA -2.198 54.209 56.400 0.012 0.000 0.819 11 E CB 1.580 31.287 29.700 0.012 0.000 1.076 11 E HN 0.088 nan 8.360 nan 0.000 0.396 12 P HA -0.164 nan 4.420 nan 0.000 0.216 12 P C 1.438 178.754 177.300 0.026 0.000 1.153 12 P CA 0.707 63.820 63.100 0.021 0.000 0.858 12 P CB 0.289 32.000 31.700 0.018 0.000 0.789 13 V N -0.500 119.428 119.914 0.023 0.000 2.295 13 V HA -0.236 3.896 4.120 0.021 0.000 0.246 13 V C 2.364 178.477 176.094 0.032 0.000 1.049 13 V CA 2.581 64.897 62.300 0.026 0.000 1.024 13 V CB -1.797 30.038 31.823 0.021 0.000 0.648 13 V HN 0.191 nan 8.190 nan 0.000 0.447 14 T N -1.191 113.381 114.554 0.029 0.000 2.857 14 T HA -0.206 4.157 4.350 0.021 0.000 0.266 14 T C 1.922 176.651 174.700 0.048 0.000 1.048 14 T CA 1.288 63.409 62.100 0.034 0.000 1.139 14 T CB -0.194 68.689 68.868 0.026 0.000 0.874 14 T HN 0.449 nan 8.240 nan 0.000 0.455 15 Q N 0.397 120.222 119.800 0.042 0.000 2.077 15 Q HA -0.184 4.169 4.340 0.021 0.000 0.206 15 Q C 2.605 178.645 176.000 0.067 0.000 0.989 15 Q CA 1.771 57.603 55.803 0.048 0.000 0.853 15 Q CB -0.280 28.480 28.738 0.036 0.000 0.907 15 Q HN 0.570 nan 8.270 nan 0.000 0.418 16 A N 0.748 123.604 122.820 0.061 0.000 1.898 16 A HA -0.203 4.130 4.320 0.021 0.000 0.216 16 A C 2.009 179.647 177.584 0.091 0.000 1.181 16 A CA 1.478 53.557 52.037 0.070 0.000 0.620 16 A CB -0.570 18.462 19.000 0.053 0.000 0.819 16 A HN 0.323 nan 8.150 nan 0.000 0.442 17 R N -0.399 120.151 120.500 0.083 0.000 2.091 17 R HA -0.100 4.252 4.340 0.021 0.000 0.238 17 R C 1.959 178.347 176.300 0.147 0.000 1.136 17 R CA 1.696 57.852 56.100 0.094 0.000 0.959 17 R CB -0.374 29.960 30.300 0.057 0.000 0.856 17 R HN 0.530 nan 8.270 nan 0.000 0.437 18 L N 0.379 121.698 121.223 0.160 0.000 2.023 18 L HA -0.170 4.183 4.340 0.021 0.000 0.205 18 L C 2.938 180.033 176.870 0.376 0.000 1.073 18 L CA 1.225 56.231 54.840 0.277 0.000 0.745 18 L CB -0.684 41.510 42.059 0.225 0.000 0.900 18 L HN 0.349 nan 8.230 nan 0.000 0.435 19 Q N -0.044 119.899 119.800 0.239 0.000 2.096 19 Q HA -0.257 4.096 4.340 0.021 0.000 0.204 19 Q C 2.281 178.419 176.000 0.230 0.000 0.982 19 Q CA 2.384 58.318 55.803 0.219 0.000 0.850 19 Q CB -0.207 28.611 28.738 0.133 0.000 0.901 19 Q HN 0.401 nan 8.270 nan 0.000 0.422 20 S N -0.691 115.121 115.700 0.188 0.000 2.353 20 S HA -0.199 4.283 4.470 0.021 0.000 0.222 20 S C 1.896 176.593 174.600 0.161 0.000 1.035 20 S CA 1.347 59.636 58.200 0.149 0.000 1.025 20 S CB -0.571 62.702 63.200 0.122 0.000 0.902 20 S HN 0.600 nan 8.310 nan 0.000 0.440 21 Y N 0.491 120.829 120.300 0.063 0.000 2.181 21 Y HA -0.071 4.490 4.550 0.020 0.000 0.288 21 Y C 1.826 177.686 175.900 -0.066 0.000 1.146 21 Y CA 2.005 60.078 58.100 -0.045 0.000 1.164 21 Y CB -0.452 37.922 38.460 -0.144 0.000 0.982 21 Y HN 0.355 nan 8.280 nan 0.000 0.515 22 F N -0.999 119.103 119.950 0.253 0.000 2.259 22 F HA -0.155 4.386 4.527 0.024 0.000 0.298 22 F C 2.447 178.389 175.800 0.236 0.000 1.088 22 F CA 1.694 59.848 58.000 0.257 0.000 1.358 22 F CB -0.904 38.212 39.000 0.192 0.000 1.040 22 F HN -0.123 nan 8.300 nan 0.000 0.505 23 T N -0.903 113.838 114.554 0.311 0.000 2.788 23 T HA -0.232 4.131 4.350 0.021 0.000 0.268 23 T C 1.906 176.653 174.700 0.078 0.000 1.044 23 T CA 1.268 63.478 62.100 0.183 0.000 1.139 23 T CB -0.257 68.690 68.868 0.131 0.000 0.867 23 T HN 0.280 nan 8.240 nan 0.000 0.454 24 Q N 0.126 119.932 119.800 0.011 0.000 2.291 24 Q HA -0.036 4.317 4.340 0.021 0.000 0.205 24 Q C 1.738 177.667 176.000 -0.120 0.000 0.970 24 Q CA 0.778 56.530 55.803 -0.084 0.000 0.876 24 Q CB 0.188 28.824 28.738 -0.171 0.000 0.935 24 Q HN 0.475 nan 8.270 nan 0.000 0.455 25 E N -1.646 118.504 120.200 -0.083 0.000 2.474 25 E HA 0.082 4.445 4.350 0.021 0.000 0.195 25 E C 0.697 177.198 176.600 -0.165 0.000 1.039 25 E CA 0.570 56.914 56.400 -0.093 0.000 0.881 25 E CB 1.223 30.913 29.700 -0.018 0.000 0.970 25 E HN 0.462 nan 8.360 nan 0.000 0.486 26 G N 0.868 109.589 108.800 -0.131 0.000 2.192 26 G HA2 -0.221 3.752 3.960 0.021 0.000 0.193 26 G HA3 -0.221 3.752 3.960 0.021 0.000 0.193 26 G C -0.199 174.563 174.900 -0.230 0.000 0.999 26 G CA -0.491 44.475 45.100 -0.223 0.000 0.659 26 G HN 0.153 nan 8.290 nan 0.000 0.503 27 Y N 1.589 121.958 120.300 0.115 0.000 2.301 27 Y HA 0.559 5.120 4.550 0.018 0.000 0.325 27 Y C 1.252 177.207 175.900 0.092 0.000 1.203 27 Y CA 0.058 58.240 58.100 0.136 0.000 1.255 27 Y CB 1.111 39.703 38.460 0.219 0.000 1.232 27 Y HN 0.003 nan 8.280 nan 0.000 0.501 28 T N 3.407 118.103 114.554 0.237 0.000 2.752 28 T HA 0.353 4.716 4.350 0.021 0.000 0.295 28 T C -0.422 174.400 174.700 0.202 0.000 0.923 28 T CA -0.316 61.839 62.100 0.091 0.000 1.112 28 T CB -0.249 68.558 68.868 -0.103 0.000 0.884 28 T HN 0.292 nan 8.240 nan 0.000 0.525 29 V N 3.779 123.793 119.914 0.167 0.000 2.495 29 V HA 0.509 4.642 4.120 0.021 0.000 0.298 29 V C 0.010 176.209 176.094 0.175 0.000 1.031 29 V CA -0.743 61.668 62.300 0.186 0.000 0.871 29 V CB 2.141 34.061 31.823 0.162 0.000 0.988 29 V HN 0.913 nan 8.190 nan 0.000 0.432 30 S N 2.918 118.743 115.700 0.207 0.000 2.568 30 S HA 0.821 5.303 4.470 0.021 0.000 0.302 30 S C -0.442 174.194 174.600 0.061 0.000 1.082 30 S CA -0.700 57.593 58.200 0.155 0.000 1.009 30 S CB 2.084 65.415 63.200 0.219 0.000 1.069 30 S HN 0.854 nan 8.310 nan 0.000 0.500 31 V N -0.423 119.519 119.914 0.048 0.000 2.680 31 V HA 0.981 5.114 4.120 0.021 0.000 0.309 31 V C -0.342 175.762 176.094 0.016 0.000 1.052 31 V CA -0.339 61.975 62.300 0.025 0.000 0.908 31 V CB 1.506 33.349 31.823 0.035 0.000 1.001 31 V HN 0.824 nan 8.190 nan 0.000 0.431 32 T N 2.084 116.640 114.554 0.003 0.000 2.889 32 T HA 0.713 5.076 4.350 0.021 0.000 0.315 32 T C 0.403 175.102 174.700 -0.001 0.000 1.291 32 T CA 0.322 62.423 62.100 0.002 0.000 1.028 32 T CB 1.944 70.809 68.868 -0.005 0.000 1.235 32 T HN 1.485 nan 8.240 nan 0.000 0.491 33 A N 1.881 124.701 122.820 0.001 0.000 2.267 33 A HA 0.583 4.916 4.320 0.021 0.000 0.213 33 A C 0.755 178.337 177.584 -0.003 0.000 1.192 33 A CA 0.644 52.681 52.037 0.001 0.000 0.851 33 A CB -0.200 18.803 19.000 0.004 0.000 0.881 33 A HN 1.184 nan 8.150 nan 0.000 0.494 34 S N -3.186 112.511 115.700 -0.006 0.000 2.618 34 S HA 0.560 5.043 4.470 0.021 0.000 0.277 34 S C 0.899 175.492 174.600 -0.012 0.000 1.138 34 S CA 0.034 58.230 58.200 -0.007 0.000 0.844 34 S CB 1.097 64.294 63.200 -0.005 0.000 1.127 34 S HN 0.497 nan 8.310 nan 0.000 0.474 35 G N 0.054 108.846 108.800 -0.012 0.000 2.534 35 G HA2 0.222 4.195 3.960 0.021 0.000 0.217 35 G HA3 0.222 4.195 3.960 0.021 0.000 0.217 35 G C 1.216 176.107 174.900 -0.014 0.000 1.128 35 G CA 0.661 45.751 45.100 -0.015 0.000 0.784 35 G HN 1.102 nan 8.290 nan 0.000 0.542 36 A N 1.020 123.834 122.820 -0.010 0.000 1.872 36 A HA 0.254 4.587 4.320 0.021 0.000 0.214 36 A C 2.695 180.275 177.584 -0.008 0.000 1.187 36 A CA 1.799 53.831 52.037 -0.008 0.000 0.614 36 A CB -1.040 17.957 19.000 -0.005 0.000 0.826 36 A HN 0.428 nan 8.150 nan 0.000 0.442 37 G N 0.183 108.979 108.800 -0.007 0.000 2.476 37 G HA2 -0.246 3.727 3.960 0.021 0.000 0.218 37 G HA3 -0.246 3.727 3.960 0.021 0.000 0.218 37 G C 1.518 176.410 174.900 -0.012 0.000 1.164 37 G CA 1.448 46.545 45.100 -0.006 0.000 0.768 37 G HN 0.512 nan 8.290 nan 0.000 0.560 38 L N 0.521 121.732 121.223 -0.020 0.000 1.994 38 L HA 0.070 4.423 4.340 0.021 0.000 0.208 38 L C 2.847 179.699 176.870 -0.030 0.000 1.071 38 L CA 1.828 56.649 54.840 -0.032 0.000 0.745 38 L CB -0.680 41.357 42.059 -0.036 0.000 0.892 38 L HN 0.144 nan 8.230 nan 0.000 0.431 39 R N -0.542 119.944 120.500 -0.022 0.000 2.127 39 R HA -0.196 4.157 4.340 0.021 0.000 0.238 39 R C 2.210 178.502 176.300 -0.014 0.000 1.134 39 R CA 1.745 57.833 56.100 -0.019 0.000 0.975 39 R CB -0.236 30.055 30.300 -0.014 0.000 0.865 39 R HN 0.559 nan 8.270 nan 0.000 0.447 40 E N 0.271 120.464 120.200 -0.010 0.000 2.051 40 E HA -0.021 4.342 4.350 0.021 0.000 0.189 40 E C 0.736 177.336 176.600 -0.000 0.000 0.979 40 E CA 0.331 56.729 56.400 -0.003 0.000 0.803 40 E CB 0.111 29.811 29.700 0.001 0.000 0.761 40 E HN 0.146 nan 8.360 nan 0.000 0.451 44 N N 0.185 118.891 118.700 0.011 0.000 2.282 44 N HA 0.423 5.176 4.740 0.021 0.000 0.185 44 N C 0.653 176.184 175.510 0.035 0.000 1.099 44 N CA 1.283 54.345 53.050 0.020 0.000 0.878 44 N CB 1.626 40.125 38.487 0.020 0.000 0.993 44 N HN 0.956 nan 8.380 nan 0.000 0.481 45 Q N -0.002 119.822 119.800 0.041 0.000 2.482 45 Q HA 0.635 4.988 4.340 0.021 0.000 0.286 45 Q C -0.935 175.103 176.000 0.065 0.000 1.007 45 Q CA -0.941 54.909 55.803 0.077 0.000 0.801 45 Q CB 0.902 29.725 28.738 0.141 0.000 1.455 45 Q HN 0.239 nan 8.270 nan 0.000 0.398 46 S N -0.162 115.601 115.700 0.105 0.000 2.499 46 S HA 0.760 5.242 4.470 0.021 0.000 0.279 46 S C -0.237 174.409 174.600 0.076 0.000 1.219 46 S CA -0.465 57.782 58.200 0.077 0.000 1.062 46 S CB 0.951 64.200 63.200 0.081 0.000 0.978 46 S HN 1.175 nan 8.310 nan 0.000 0.489 47 V N 2.927 122.823 119.914 -0.030 0.000 2.588 47 V HA 0.351 4.484 4.120 0.021 0.000 0.304 47 V C -0.054 176.003 176.094 -0.062 0.000 1.042 47 V CA -0.682 61.527 62.300 -0.152 0.000 0.877 47 V CB 1.965 33.648 31.823 -0.233 0.000 0.996 47 V HN 0.990 nan 8.190 nan 0.000 0.425 48 D N 2.746 123.129 120.400 -0.029 0.000 2.277 48 D HA 0.214 4.867 4.640 0.021 0.000 0.209 48 D C 0.143 176.397 176.300 -0.076 0.000 0.970 48 D CA 0.882 54.871 54.000 -0.019 0.000 0.874 48 D CB 1.440 42.262 40.800 0.037 0.000 0.982 48 D HN 0.323 nan 8.370 nan 0.000 0.504 49 L N 0.582 121.740 121.223 -0.107 0.000 2.513 49 L HA 0.396 4.749 4.340 0.021 0.000 0.261 49 L C -1.830 174.943 176.870 -0.161 0.000 0.945 49 L CA -0.561 54.200 54.840 -0.131 0.000 0.848 49 L CB 2.505 44.474 42.059 -0.150 0.000 1.334 49 L HN -0.276 nan 8.230 nan 0.000 0.407 50 I N 4.704 125.191 120.570 -0.138 0.000 2.378 50 I HA 0.346 4.529 4.170 0.021 0.000 0.291 50 I C -0.963 175.075 176.117 -0.131 0.000 0.992 50 I CA -0.651 60.567 61.300 -0.137 0.000 1.154 50 I CB 1.917 39.856 38.000 -0.101 0.000 1.315 50 I HN 0.382 nan 8.210 nan 0.000 0.448 51 L N 8.055 129.183 121.223 -0.157 0.000 2.262 51 L HA 0.489 4.842 4.340 0.021 0.000 0.288 51 L C -1.104 175.719 176.870 -0.078 0.000 1.035 51 L CA -0.408 54.357 54.840 -0.125 0.000 0.820 51 L CB 1.091 43.034 42.059 -0.193 0.000 1.204 51 L HN 0.480 nan 8.230 nan 0.000 0.424 52 L N 5.199 126.395 121.223 -0.045 0.000 2.318 52 L HA 0.485 4.837 4.340 0.021 0.000 0.277 52 L C -0.730 176.133 176.870 -0.012 0.000 1.008 52 L CA -0.157 54.665 54.840 -0.030 0.000 0.846 52 L CB 1.106 43.148 42.059 -0.028 0.000 1.220 52 L HN 0.545 nan 8.230 nan 0.000 0.423 53 D N 4.806 125.200 120.400 -0.010 0.000 2.336 53 D HA 0.097 4.750 4.640 0.021 0.000 0.249 53 D C 1.363 177.660 176.300 -0.006 0.000 1.213 53 D CA -0.138 53.861 54.000 -0.002 0.000 0.870 53 D CB 0.807 41.608 40.800 0.002 0.000 1.076 53 D HN 0.684 nan 8.370 nan 0.000 0.483 54 I N 1.252 121.818 120.570 -0.006 0.000 3.444 54 I HA 0.071 4.254 4.170 0.021 0.000 0.287 54 I C 0.637 176.746 176.117 -0.012 0.000 1.302 54 I CA -0.015 61.278 61.300 -0.012 0.000 1.368 54 I CB -0.378 37.612 38.000 -0.017 0.000 1.048 54 I HN 0.162 nan 8.210 nan 0.000 0.487 55 N N 2.323 121.017 118.700 -0.009 0.000 3.124 55 N HA 0.317 5.070 4.740 0.021 0.000 0.284 55 N C -0.862 174.645 175.510 -0.006 0.000 1.209 55 N CA -0.299 52.746 53.050 -0.008 0.000 1.149 55 N CB 0.120 38.603 38.487 -0.006 0.000 1.434 55 N HN 0.368 nan 8.380 nan 0.000 0.529 56 L N 3.134 124.352 121.223 -0.008 0.000 2.276 56 L HA 0.487 4.840 4.340 0.021 0.000 0.286 56 L C -2.095 174.771 176.870 -0.006 0.000 1.024 56 L CA -2.184 52.652 54.840 -0.007 0.000 0.826 56 L CB 1.463 43.517 42.059 -0.008 0.000 1.211 56 L HN 0.283 nan 8.230 nan 0.000 0.422 57 P HA 0.044 nan 4.420 nan 0.000 0.264 57 P C -0.372 176.925 177.300 -0.005 0.000 1.183 57 P CA 0.326 63.423 63.100 -0.004 0.000 0.763 57 P CB 0.425 32.123 31.700 -0.003 0.000 0.807 58 D N -0.151 120.245 120.400 -0.005 0.000 3.077 58 D HA -0.164 4.488 4.640 0.021 0.000 0.212 58 D C -0.274 176.023 176.300 -0.006 0.000 1.125 58 D CA 1.467 55.464 54.000 -0.005 0.000 0.970 58 D CB -1.207 39.590 40.800 -0.004 0.000 1.110 58 D HN 0.567 nan 8.370 nan 0.000 0.419 59 E N -0.611 119.585 120.200 -0.007 0.000 2.383 59 E HA 0.380 4.743 4.350 0.021 0.000 0.275 59 E C -0.675 175.919 176.600 -0.010 0.000 0.918 59 E CA -0.894 55.501 56.400 -0.009 0.000 0.764 59 E CB 1.485 31.179 29.700 -0.009 0.000 1.252 59 E HN -0.055 nan 8.360 nan 0.000 0.449 60 N N 1.057 119.750 118.700 -0.011 0.000 2.546 60 N HA 0.169 4.922 4.740 0.021 0.000 0.238 60 N C 0.443 175.944 175.510 -0.014 0.000 0.984 60 N CA -0.058 52.984 53.050 -0.013 0.000 0.935 60 N CB 1.331 39.811 38.487 -0.012 0.000 1.122 60 N HN 0.715 nan 8.380 nan 0.000 0.510 61 G N 3.191 111.982 108.800 -0.015 0.000 2.448 61 G HA2 -0.035 3.938 3.960 0.021 0.000 0.218 61 G HA3 -0.035 3.938 3.960 0.021 0.000 0.218 61 G C 0.994 175.885 174.900 -0.016 0.000 1.135 61 G CA 0.340 45.430 45.100 -0.016 0.000 0.784 61 G HN 0.496 nan 8.290 nan 0.000 0.543 65 T N 0.566 115.110 114.554 -0.016 0.000 2.684 65 T HA -0.191 4.172 4.350 0.021 0.000 0.267 65 T C 1.770 176.462 174.700 -0.014 0.000 1.036 65 T CA 2.129 64.220 62.100 -0.015 0.000 1.148 65 T CB -0.231 68.631 68.868 -0.011 0.000 0.863 65 T HN 0.269 nan 8.240 nan 0.000 0.436 66 R N 0.661 121.154 120.500 -0.013 0.000 2.083 66 R HA -0.093 4.259 4.340 0.021 0.000 0.237 66 R C 2.636 178.929 176.300 -0.012 0.000 1.137 66 R CA 1.533 57.626 56.100 -0.011 0.000 0.951 66 R CB -0.464 29.830 30.300 -0.011 0.000 0.851 66 R HN 0.392 nan 8.270 nan 0.000 0.434 67 A N 0.760 123.572 122.820 -0.013 0.000 1.902 67 A HA -0.133 4.200 4.320 0.021 0.000 0.217 67 A C 2.177 179.751 177.584 -0.016 0.000 1.181 67 A CA 1.166 53.195 52.037 -0.014 0.000 0.623 67 A CB -0.493 18.498 19.000 -0.014 0.000 0.818 67 A HN 0.320 nan 8.150 nan 0.000 0.443 68 L N -1.242 119.970 121.223 -0.019 0.000 2.046 68 L HA -0.165 4.188 4.340 0.021 0.000 0.208 68 L C 2.755 179.612 176.870 -0.021 0.000 1.077 68 L CA 1.752 56.579 54.840 -0.023 0.000 0.747 68 L CB -0.335 41.707 42.059 -0.027 0.000 0.896 68 L HN 0.361 nan 8.230 nan 0.000 0.432 69 R N 0.475 120.964 120.500 -0.019 0.000 2.119 69 R HA -0.111 4.242 4.340 0.021 0.000 0.222 69 R C 1.970 178.261 176.300 -0.016 0.000 1.088 69 R CA 1.202 57.291 56.100 -0.017 0.000 0.984 69 R CB -0.226 30.066 30.300 -0.014 0.000 0.884 69 R HN 0.326 nan 8.270 nan 0.000 0.447 70 E N -0.680 119.511 120.200 -0.014 0.000 2.118 70 E HA -0.215 4.148 4.350 0.021 0.000 0.195 70 E C 2.152 178.744 176.600 -0.013 0.000 0.992 70 E CA 2.000 58.392 56.400 -0.012 0.000 0.804 70 E CB -0.006 29.687 29.700 -0.011 0.000 0.741 70 E HN 0.477 nan 8.360 nan 0.000 0.458 71 R N 0.547 121.038 120.500 -0.015 0.000 2.237 71 R HA 0.183 4.535 4.340 0.021 0.000 0.195 71 R C 1.195 177.485 176.300 -0.016 0.000 0.956 71 R CA 1.002 57.093 56.100 -0.015 0.000 1.029 71 R CB 0.361 30.652 30.300 -0.015 0.000 0.972 71 R HN 0.151 nan 8.270 nan 0.000 0.493 72 S N -2.061 113.627 115.700 -0.019 0.000 2.596 72 S HA 0.289 4.772 4.470 0.021 0.000 0.270 72 S C 0.457 175.042 174.600 -0.025 0.000 1.155 72 S CA 0.351 58.538 58.200 -0.022 0.000 0.827 72 S CB 1.436 64.622 63.200 -0.024 0.000 1.130 72 S HN 0.536 nan 8.310 nan 0.000 0.467 73 T N -0.338 114.199 114.554 -0.028 0.000 3.188 73 T HA 0.261 4.624 4.350 0.021 0.000 0.250 73 T C 0.814 175.490 174.700 -0.039 0.000 1.077 73 T CA 0.199 62.279 62.100 -0.033 0.000 0.967 73 T CB -0.406 68.442 68.868 -0.034 0.000 1.006 73 T HN 0.882 nan 8.240 nan 0.000 0.552 74 V N 2.424 122.314 119.914 -0.040 0.000 2.843 74 V HA 0.401 4.534 4.120 0.021 0.000 0.305 74 V C 1.094 177.156 176.094 -0.054 0.000 1.120 74 V CA 0.171 62.441 62.300 -0.050 0.000 1.254 74 V CB -0.050 31.740 31.823 -0.056 0.000 0.901 74 V HN 0.668 nan 8.190 nan 0.000 0.503 75 G N 6.525 115.286 108.800 -0.064 0.000 2.441 75 G HA2 0.466 4.438 3.960 0.021 0.000 0.243 75 G HA3 0.466 4.438 3.960 0.021 0.000 0.243 75 G C -0.646 174.217 174.900 -0.062 0.000 1.281 75 G CA -0.447 44.616 45.100 -0.063 0.000 0.854 75 G HN 0.817 nan 8.290 nan 0.000 0.560 76 I N 2.139 122.682 120.570 -0.045 0.000 2.500 76 I HA 0.303 4.486 4.170 0.021 0.000 0.286 76 I C -0.541 175.563 176.117 -0.021 0.000 1.063 76 I CA -0.432 60.845 61.300 -0.038 0.000 1.062 76 I CB 2.028 40.013 38.000 -0.025 0.000 1.223 76 I HN 0.225 nan 8.210 nan 0.000 0.435 77 I N 6.765 127.319 120.570 -0.027 0.000 2.389 77 I HA 0.410 4.592 4.170 0.021 0.000 0.288 77 I C -0.317 175.810 176.117 0.017 0.000 0.999 77 I CA -0.630 60.670 61.300 -0.000 0.000 1.129 77 I CB 1.659 39.651 38.000 -0.015 0.000 1.288 77 I HN 0.318 nan 8.210 nan 0.000 0.444 78 L N 6.360 127.622 121.223 0.064 0.000 2.375 78 L HA 0.469 4.822 4.340 0.021 0.000 0.271 78 L C -0.303 176.620 176.870 0.088 0.000 1.107 78 L CA -0.823 54.056 54.840 0.066 0.000 0.806 78 L CB 1.570 43.675 42.059 0.077 0.000 1.146 78 L HN 0.276 nan 8.230 nan 0.000 0.447 79 V N 1.407 121.352 119.914 0.052 0.000 2.357 79 V HA 0.411 4.544 4.120 0.021 0.000 0.284 79 V C 0.313 176.429 176.094 0.036 0.000 1.018 79 V CA -0.367 61.965 62.300 0.054 0.000 0.841 79 V CB 1.611 33.454 31.823 0.034 0.000 0.991 79 V HN 0.964 nan 8.190 nan 0.000 0.437 80 T N 2.021 116.600 114.554 0.042 0.000 2.910 80 T HA 0.816 5.179 4.350 0.021 0.000 0.287 80 T C 0.244 174.946 174.700 0.002 0.000 1.050 80 T CA -0.337 61.761 62.100 -0.002 0.000 1.011 80 T CB 1.938 70.770 68.868 -0.060 0.000 1.195 80 T HN 0.768 nan 8.240 nan 0.000 0.540 81 G N -1.168 107.623 108.800 -0.015 0.000 2.502 81 G HA2 0.508 4.481 3.960 0.021 0.000 0.305 81 G HA3 0.508 4.481 3.960 0.021 0.000 0.305 81 G C 0.943 175.837 174.900 -0.011 0.000 1.190 81 G CA -0.410 44.685 45.100 -0.009 0.000 0.933 81 G HN 1.022 nan 8.290 nan 0.000 0.503 82 R N -1.078 119.420 120.500 -0.003 0.000 2.316 82 R HA 0.392 4.745 4.340 0.021 0.000 0.202 82 R C 1.791 178.085 176.300 -0.011 0.000 1.029 82 R CA 1.713 57.812 56.100 -0.001 0.000 1.018 82 R CB -1.047 29.256 30.300 0.005 0.000 0.888 82 R HN 1.105 nan 8.270 nan 0.000 0.471 83 S N 0.550 116.239 115.700 -0.018 0.000 2.526 83 S HA 0.442 4.925 4.470 0.021 0.000 0.245 83 S C 0.151 174.731 174.600 -0.033 0.000 1.103 83 S CA -0.188 58.000 58.200 -0.021 0.000 1.095 83 S CB 0.212 63.402 63.200 -0.016 0.000 0.826 83 S HN 0.290 nan 8.310 nan 0.000 0.468 84 D N 0.465 120.836 120.400 -0.049 0.000 2.650 84 D HA 0.279 4.931 4.640 0.021 0.000 0.265 84 D C 2.050 178.287 176.300 -0.105 0.000 1.339 84 D CA 0.153 54.109 54.000 -0.073 0.000 0.816 84 D CB 0.464 41.214 40.800 -0.084 0.000 1.091 84 D HN 0.371 nan 8.370 nan 0.000 0.483 85 R N 0.626 121.076 120.500 -0.083 0.000 2.096 85 R HA -0.180 4.173 4.340 0.021 0.000 0.240 85 R C 1.974 178.210 176.300 -0.107 0.000 1.139 85 R CA 1.663 57.706 56.100 -0.094 0.000 0.952 85 R CB -1.448 28.821 30.300 -0.051 0.000 0.854 85 R HN 0.279 nan 8.270 nan 0.000 0.436 86 I N 1.631 122.154 120.570 -0.078 0.000 2.185 86 I HA -0.260 3.923 4.170 0.021 0.000 0.246 86 I C 1.126 177.187 176.117 -0.094 0.000 1.088 86 I CA 2.114 63.372 61.300 -0.070 0.000 1.347 86 I CB -0.350 37.620 38.000 -0.050 0.000 1.041 86 I HN 0.430 nan 8.210 nan 0.000 0.415 87 D N -0.060 120.271 120.400 -0.116 0.000 2.264 87 D HA -0.101 4.552 4.640 0.021 0.000 0.208 87 D C 2.331 178.514 176.300 -0.195 0.000 0.966 87 D CA 0.669 54.594 54.000 -0.126 0.000 0.864 87 D CB -0.121 40.610 40.800 -0.114 0.000 0.933 87 D HN 0.417 nan 8.370 nan 0.000 0.499 88 R N 0.332 120.646 120.500 -0.310 0.000 2.075 88 R HA -0.066 4.287 4.340 0.021 0.000 0.230 88 R C 2.475 178.646 176.300 -0.216 0.000 1.140 88 R CA 0.901 56.688 56.100 -0.522 0.000 0.928 88 R CB -0.534 29.357 30.300 -0.682 0.000 0.834 88 R HN 0.180 nan 8.270 nan 0.000 0.429 89 I N 0.719 121.217 120.570 -0.121 0.000 2.226 89 I HA -0.243 3.940 4.170 0.021 0.000 0.245 89 I C 1.944 178.041 176.117 -0.033 0.000 1.100 89 I CA 1.204 62.480 61.300 -0.040 0.000 1.374 89 I CB 0.098 38.085 38.000 -0.022 0.000 1.057 89 I HN -0.028 nan 8.210 nan 0.000 0.413 90 V N 1.166 121.050 119.914 -0.050 0.000 2.343 90 V HA -0.213 3.920 4.120 0.021 0.000 0.247 90 V C 2.581 178.658 176.094 -0.029 0.000 1.051 90 V CA 2.007 64.286 62.300 -0.035 0.000 1.036 90 V CB -1.594 30.206 31.823 -0.039 0.000 0.654 90 V HN 0.639 nan 8.190 nan 0.000 0.451 91 G N -0.066 108.708 108.800 -0.044 0.000 2.440 91 G HA2 -0.216 3.757 3.960 0.021 0.000 0.218 91 G HA3 -0.216 3.757 3.960 0.021 0.000 0.218 91 G C 1.570 176.479 174.900 0.015 0.000 1.154 91 G CA 1.003 46.091 45.100 -0.020 0.000 0.767 91 G HN 0.480 nan 8.290 nan 0.000 0.552 92 L N 0.114 121.358 121.223 0.035 0.000 2.093 92 L HA 0.048 4.401 4.340 0.021 0.000 0.208 92 L C 1.758 178.644 176.870 0.026 0.000 1.085 92 L CA 0.443 55.316 54.840 0.055 0.000 0.755 92 L CB -0.433 41.676 42.059 0.085 0.000 0.904 92 L HN 0.179 nan 8.230 nan 0.000 0.435 96 A N 0.657 123.487 122.820 0.017 0.000 2.498 96 A HA 0.428 4.761 4.320 0.021 0.000 0.239 96 A C 1.125 178.727 177.584 0.030 0.000 1.068 96 A CA 0.683 52.736 52.037 0.026 0.000 0.766 96 A CB 0.318 19.349 19.000 0.053 0.000 1.003 96 A HN 0.178 nan 8.150 nan 0.000 0.497 97 D N -0.020 120.389 120.400 0.015 0.000 2.183 97 D HA -0.020 4.632 4.640 0.021 0.000 0.203 97 D C -0.003 176.304 176.300 0.011 0.000 0.969 97 D CA 1.474 55.478 54.000 0.008 0.000 0.842 97 D CB 0.322 41.118 40.800 -0.008 0.000 0.957 97 D HN 0.668 nan 8.370 nan 0.000 0.484 98 D N -1.927 118.486 120.400 0.021 0.000 2.671 98 D HA 0.197 4.850 4.640 0.021 0.000 0.273 98 D C -1.622 174.709 176.300 0.051 0.000 1.264 98 D CA -0.661 53.325 54.000 -0.024 0.000 0.788 98 D CB 1.165 41.925 40.800 -0.066 0.000 1.324 98 D HN -0.060 nan 8.370 nan 0.000 0.424 99 Y N -0.972 119.329 120.300 0.002 0.000 2.597 99 Y HA 0.722 5.284 4.550 0.020 0.000 0.340 99 Y C -1.235 174.668 175.900 0.004 0.000 1.097 99 Y CA -1.103 56.997 58.100 -0.001 0.000 1.037 99 Y CB 0.850 39.309 38.460 -0.003 0.000 1.305 99 Y HN 0.252 nan 8.280 nan 0.000 0.463 100 V N -0.964 119.074 119.914 0.205 0.000 3.102 100 V HA 0.949 5.082 4.120 0.021 0.000 0.312 100 V C -0.437 175.780 176.094 0.206 0.000 1.135 100 V CA -0.375 62.008 62.300 0.138 0.000 1.022 100 V CB 1.427 33.279 31.823 0.048 0.000 1.056 100 V HN 1.298 nan 8.190 nan 0.000 0.436 101 T N -0.140 114.504 114.554 0.150 0.000 2.918 101 T HA 0.643 5.005 4.350 0.021 0.000 0.286 101 T C -0.348 174.384 174.700 0.053 0.000 1.026 101 T CA -0.826 61.336 62.100 0.104 0.000 1.031 101 T CB 1.569 70.498 68.868 0.102 0.000 1.046 101 T HN 0.863 nan 8.240 nan 0.000 0.479 102 K N 1.831 122.252 120.400 0.035 0.000 2.202 102 K HA 0.438 4.771 4.320 0.021 0.000 0.264 102 K C -2.163 174.446 176.600 0.014 0.000 1.010 102 K CA -1.662 54.636 56.287 0.018 0.000 0.940 102 K CB 0.206 32.713 32.500 0.012 0.000 0.983 102 K HN 0.515 nan 8.250 nan 0.000 0.475 103 P HA 0.041 nan 4.420 nan 0.000 0.272 103 P C -0.720 176.576 177.300 -0.007 0.000 1.223 103 P CA -0.111 62.988 63.100 -0.001 0.000 0.784 103 P CB 0.484 32.181 31.700 -0.006 0.000 0.923 104 L N 2.646 123.859 121.223 -0.016 0.000 2.315 104 L HA 0.137 4.490 4.340 0.021 0.000 0.283 104 L C 0.981 177.812 176.870 -0.065 0.000 1.089 104 L CA -0.163 54.661 54.840 -0.027 0.000 0.833 104 L CB 0.116 42.161 42.059 -0.022 0.000 1.170 104 L HN 0.238 nan 8.230 nan 0.000 0.442 105 E N 5.469 125.632 120.200 -0.061 0.000 2.052 105 E HA 0.107 4.470 4.350 0.021 0.000 0.283 105 E C 0.788 177.302 176.600 -0.142 0.000 1.071 105 E CA -0.142 56.207 56.400 -0.085 0.000 0.851 105 E CB 1.405 31.076 29.700 -0.048 0.000 1.066 105 E HN 0.615 nan 8.360 nan 0.000 0.396 106 L N 2.046 123.108 121.223 -0.269 0.000 2.109 106 L HA -0.070 4.282 4.340 0.021 0.000 0.207 106 L C 2.596 179.264 176.870 -0.337 0.000 1.086 106 L CA 0.773 55.307 54.840 -0.510 0.000 0.760 106 L CB -0.283 41.055 42.059 -1.202 0.000 0.910 106 L HN 0.407 nan 8.230 nan 0.000 0.437 107 R N 0.664 121.068 120.500 -0.160 0.000 2.081 107 R HA -0.231 4.122 4.340 0.021 0.000 0.235 107 R C 2.218 178.520 176.300 0.003 0.000 1.131 107 R CA 1.991 58.094 56.100 0.005 0.000 0.960 107 R CB -0.110 30.207 30.300 0.028 0.000 0.856 107 R HN 0.408 nan 8.270 nan 0.000 0.436 108 E N 0.157 120.343 120.200 -0.024 0.000 2.106 108 E HA -0.193 4.170 4.350 0.021 0.000 0.192 108 E C 2.033 178.636 176.600 0.005 0.000 0.984 108 E CA 0.820 57.215 56.400 -0.009 0.000 0.806 108 E CB -0.056 29.633 29.700 -0.019 0.000 0.750 108 E HN 0.233 nan 8.360 nan 0.000 0.458 109 L N 0.610 121.830 121.223 -0.005 0.000 2.042 109 L HA -0.151 4.202 4.340 0.021 0.000 0.210 109 L C 2.226 179.167 176.870 0.117 0.000 1.076 109 L CA 1.401 56.271 54.840 0.051 0.000 0.749 109 L CB -0.502 41.593 42.059 0.060 0.000 0.893 109 L HN 0.058 nan 8.230 nan 0.000 0.432 110 V N -1.301 118.657 119.914 0.073 0.000 2.427 110 V HA -0.232 3.901 4.120 0.021 0.000 0.248 110 V C 2.470 178.655 176.094 0.151 0.000 1.051 110 V CA 1.445 63.822 62.300 0.129 0.000 1.048 110 V CB -0.269 31.610 31.823 0.093 0.000 0.666 110 V HN 0.349 nan 8.190 nan 0.000 0.456 111 V N -0.139 119.832 119.914 0.096 0.000 2.427 111 V HA -0.242 3.891 4.120 0.021 0.000 0.248 111 V C 2.526 178.668 176.094 0.079 0.000 1.051 111 V CA 1.933 64.281 62.300 0.079 0.000 1.048 111 V CB -0.807 31.040 31.823 0.041 0.000 0.666 111 V HN 0.466 nan 8.190 nan 0.000 0.456 112 R N -0.402 120.138 120.500 0.067 0.000 2.096 112 R HA -0.104 4.249 4.340 0.021 0.000 0.235 112 R C 2.271 178.615 176.300 0.074 0.000 1.127 112 R CA 1.286 57.417 56.100 0.052 0.000 0.968 112 R CB -0.521 29.790 30.300 0.019 0.000 0.861 112 R HN 0.393 nan 8.270 nan 0.000 0.440 113 V N 1.461 121.440 119.914 0.107 0.000 2.295 113 V HA -0.287 3.846 4.120 0.021 0.000 0.246 113 V C 2.399 178.562 176.094 0.116 0.000 1.049 113 V CA 1.809 64.164 62.300 0.091 0.000 1.024 113 V CB -0.452 31.465 31.823 0.157 0.000 0.648 113 V HN 0.321 nan 8.190 nan 0.000 0.447 114 K N 0.075 120.586 120.400 0.185 0.000 2.063 114 K HA -0.232 4.101 4.320 0.021 0.000 0.208 114 K C 2.009 178.728 176.600 0.198 0.000 1.048 114 K CA 1.950 58.372 56.287 0.224 0.000 0.928 114 K CB -0.171 32.454 32.500 0.208 0.000 0.713 114 K HN 0.428 nan 8.250 nan 0.000 0.442 115 N N 1.004 119.799 118.700 0.158 0.000 2.142 115 N HA -0.154 4.598 4.740 0.021 0.000 0.186 115 N C 1.640 177.311 175.510 0.267 0.000 1.023 115 N CA 0.783 53.958 53.050 0.209 0.000 0.852 115 N CB -0.326 38.239 38.487 0.129 0.000 0.998 115 N HN 0.143 nan 8.380 nan 0.000 0.424 116 L N 1.011 122.319 121.223 0.142 0.000 2.056 116 L HA 0.037 4.390 4.340 0.021 0.000 0.207 116 L C 1.880 178.770 176.870 0.033 0.000 1.078 116 L CA 1.224 56.109 54.840 0.075 0.000 0.749 116 L CB -0.659 41.412 42.059 0.019 0.000 0.901 116 L HN 0.107 nan 8.230 nan 0.000 0.433 117 L N -1.968 119.273 121.223 0.031 0.000 2.083 117 L HA -0.237 4.116 4.340 0.021 0.000 0.209 117 L C 2.364 179.220 176.870 -0.023 0.000 1.083 117 L CA 1.528 56.315 54.840 -0.089 0.000 0.752 117 L CB -0.728 41.251 42.059 -0.134 0.000 0.899 117 L HN 0.547 nan 8.230 nan 0.000 0.433 118 W N 1.019 122.299 121.300 -0.033 0.000 2.358 118 W HA -0.175 4.498 4.660 0.021 0.000 0.303 118 W C 2.604 179.119 176.519 -0.007 0.000 1.208 118 W CA 1.200 58.548 57.345 0.006 0.000 1.274 118 W CB -0.118 29.359 29.460 0.029 0.000 1.138 118 W HN -0.101 nan 8.180 nan 0.000 0.515 119 R N 0.127 120.463 120.500 -0.273 0.000 2.115 119 R HA -0.095 4.257 4.340 0.021 0.000 0.230 119 R C 2.148 178.266 176.300 -0.303 0.000 1.111 119 R CA 1.677 57.502 56.100 -0.458 0.000 0.976 119 R CB -0.868 29.310 30.300 -0.204 0.000 0.870 119 R HN 0.366 nan 8.270 nan 0.000 0.445 120 I N 0.156 120.610 120.570 -0.194 0.000 2.353 120 I HA -0.164 4.019 4.170 0.021 0.000 0.248 120 I C 0.953 176.989 176.117 -0.135 0.000 1.119 120 I CA 0.882 62.092 61.300 -0.151 0.000 1.417 120 I CB -0.003 37.913 38.000 -0.140 0.000 1.078 120 I HN 0.058 nan 8.210 nan 0.000 0.421 121 D N 0.000 120.317 120.400 -0.138 0.000 6.856 121 D HA 0.000 4.653 4.640 0.021 0.000 0.175 121 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 121 D CB 0.000 40.878 40.800 0.130 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683