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_C 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 0.000 177.100 177.300 -0.333 0.000 1.155 2 P CA 0.000 62.987 63.100 -0.189 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 3 H N -0.604 118.451 119.070 -0.026 0.000 2.815 3 H HA 0.346 4.902 4.556 -0.001 0.000 0.350 3 H C 0.019 175.333 175.328 -0.023 0.000 1.080 3 H CA 0.623 56.637 56.048 -0.056 0.000 1.433 3 H CB 0.165 30.034 29.762 0.177 0.000 1.432 3 H HN 0.251 nan 8.280 nan 0.000 0.592 4 H N 2.536 121.706 119.070 0.167 0.000 2.511 4 H HA 0.367 4.923 4.556 -0.001 0.000 0.328 4 H C -0.298 175.014 175.328 -0.027 0.000 1.044 4 H CA -0.570 55.519 56.048 0.069 0.000 1.212 4 H CB 1.027 30.814 29.762 0.042 0.000 1.428 4 H HN 0.363 nan 8.280 nan 0.000 0.483 5 I N 3.599 124.193 120.570 0.041 0.000 2.474 5 I HA 0.310 4.480 4.170 -0.001 0.000 0.294 5 I C -0.546 175.525 176.117 -0.076 0.000 1.005 5 I CA -1.082 60.138 61.300 -0.133 0.000 1.113 5 I CB 2.062 39.830 38.000 -0.387 0.000 1.289 5 I HN 0.285 nan 8.210 nan 0.000 0.436 6 V N 6.777 126.639 119.914 -0.086 0.000 2.495 6 V HA 0.467 4.587 4.120 -0.001 0.000 0.298 6 V C -0.113 175.943 176.094 -0.063 0.000 1.031 6 V CA -0.528 61.742 62.300 -0.051 0.000 0.871 6 V CB 1.999 33.804 31.823 -0.030 0.000 0.988 6 V HN 0.456 nan 8.190 nan 0.000 0.432 7 I N 4.583 125.134 120.570 -0.032 0.000 2.354 7 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 7 I C -0.523 175.594 176.117 0.001 0.000 0.989 7 I CA -0.707 60.585 61.300 -0.013 0.000 1.188 7 I CB 1.925 39.940 38.000 0.025 0.000 1.342 7 I HN 0.284 nan 8.210 nan 0.000 0.457 8 V N 6.082 125.996 119.914 -0.000 0.000 2.275 8 V HA 0.437 4.557 4.120 -0.001 0.000 0.272 8 V C -0.232 175.869 176.094 0.010 0.000 1.028 8 V CA -0.324 61.978 62.300 0.004 0.000 0.810 8 V CB 0.583 32.405 31.823 -0.002 0.000 1.043 8 V HN 0.783 nan 8.190 nan 0.000 0.453 9 E N 2.501 122.710 120.200 0.015 0.000 2.375 9 E HA 0.375 4.725 4.350 -0.001 0.000 0.280 9 E C -1.885 174.726 176.600 0.017 0.000 0.972 9 E CA -0.580 55.831 56.400 0.018 0.000 0.782 9 E CB 2.239 31.955 29.700 0.026 0.000 1.229 9 E HN 0.488 nan 8.360 nan 0.000 0.439 10 D N 2.957 123.366 120.400 0.015 0.000 2.460 10 D HA 0.257 4.897 4.640 -0.001 0.000 0.268 10 D C -1.383 174.926 176.300 0.015 0.000 1.153 10 D CA -0.204 53.805 54.000 0.014 0.000 0.929 10 D CB 0.780 41.586 40.800 0.010 0.000 1.015 10 D HN 0.279 nan 8.370 nan 0.000 0.502 11 E N 3.218 123.428 120.200 0.018 0.000 2.768 11 E HA 0.322 4.671 4.350 -0.001 0.000 0.290 11 E C -2.238 174.374 176.600 0.020 0.000 1.100 11 E CA -1.730 54.680 56.400 0.017 0.000 0.768 11 E CB 1.410 31.119 29.700 0.017 0.000 1.501 11 E HN 0.083 nan 8.360 nan 0.000 0.384 12 P HA -0.187 nan 4.420 nan 0.000 0.217 12 P C 1.242 178.555 177.300 0.021 0.000 1.148 12 P CA 0.748 63.861 63.100 0.020 0.000 0.834 12 P CB 0.370 32.080 31.700 0.017 0.000 0.783 13 V N -0.687 119.238 119.914 0.018 0.000 2.759 13 V HA -0.162 3.958 4.120 -0.001 0.000 0.256 13 V C 2.111 178.216 176.094 0.019 0.000 1.080 13 V CA 2.457 64.767 62.300 0.017 0.000 1.101 13 V CB -1.410 30.420 31.823 0.012 0.000 0.698 13 V HN 0.359 nan 8.190 nan 0.000 0.477 14 T N -4.740 109.827 114.554 0.021 0.000 2.975 14 T HA 0.041 4.391 4.350 -0.001 0.000 0.257 14 T C 1.550 176.272 174.700 0.037 0.000 1.003 14 T CA 0.352 62.465 62.100 0.022 0.000 0.932 14 T CB 0.306 69.181 68.868 0.012 0.000 1.087 14 T HN 0.351 nan 8.240 nan 0.000 0.512 15 Q N 1.408 121.233 119.800 0.042 0.000 2.002 15 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 15 Q C 2.530 178.572 176.000 0.071 0.000 0.988 15 Q CA 2.016 57.852 55.803 0.055 0.000 0.843 15 Q CB -0.522 28.243 28.738 0.045 0.000 0.908 15 Q HN 0.658 nan 8.270 nan 0.000 0.420 16 A N 0.653 123.510 122.820 0.063 0.000 1.902 16 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 16 A C 2.055 179.695 177.584 0.095 0.000 1.181 16 A CA 1.666 53.745 52.037 0.071 0.000 0.623 16 A CB -0.584 18.449 19.000 0.055 0.000 0.818 16 A HN 0.377 nan 8.150 nan 0.000 0.443 17 R N -0.559 119.996 120.500 0.092 0.000 2.081 17 R HA -0.006 4.334 4.340 -0.001 0.000 0.235 17 R C 2.044 178.438 176.300 0.158 0.000 1.131 17 R CA 1.355 57.535 56.100 0.134 0.000 0.960 17 R CB -0.397 29.956 30.300 0.088 0.000 0.856 17 R HN 0.535 nan 8.270 nan 0.000 0.436 18 L N 0.173 121.456 121.223 0.100 0.000 2.017 18 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 18 L C 2.527 179.554 176.870 0.262 0.000 1.073 18 L CA 1.595 56.521 54.840 0.142 0.000 0.745 18 L CB -0.345 41.819 42.059 0.174 0.000 0.894 18 L HN 0.375 nan 8.230 nan 0.000 0.432 19 Q N -1.195 118.731 119.800 0.210 0.000 2.096 19 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 19 Q C 2.424 178.546 176.000 0.204 0.000 0.982 19 Q CA 1.993 57.922 55.803 0.209 0.000 0.850 19 Q CB -0.143 28.677 28.738 0.136 0.000 0.901 19 Q HN 0.363 nan 8.270 nan 0.000 0.422 20 S N -0.710 115.087 115.700 0.163 0.000 2.348 20 S HA -0.175 4.295 4.470 -0.001 0.000 0.221 20 S C 1.755 176.412 174.600 0.095 0.000 1.033 20 S CA 1.019 59.287 58.200 0.112 0.000 1.010 20 S CB -0.300 62.950 63.200 0.084 0.000 0.891 20 S HN 0.391 nan 8.310 nan 0.000 0.442 21 Y N 0.502 120.772 120.300 -0.049 0.000 2.128 21 Y HA -0.103 4.447 4.550 -0.001 0.000 0.284 21 Y C 2.100 177.942 175.900 -0.097 0.000 1.154 21 Y CA 1.961 59.970 58.100 -0.152 0.000 1.149 21 Y CB -0.627 37.619 38.460 -0.357 0.000 0.976 21 Y HN 0.315 nan 8.280 nan 0.000 0.505 22 F N -0.994 119.133 119.950 0.294 0.000 2.259 22 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 22 F C 2.416 178.377 175.800 0.268 0.000 1.088 22 F CA 1.520 59.717 58.000 0.328 0.000 1.358 22 F CB -1.216 37.949 39.000 0.274 0.000 1.040 22 F HN -0.100 nan 8.300 nan 0.000 0.505 23 T N -0.584 114.171 114.554 0.335 0.000 2.746 23 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 23 T C 1.919 176.678 174.700 0.098 0.000 1.039 23 T CA 1.332 63.551 62.100 0.198 0.000 1.142 23 T CB -0.297 68.656 68.868 0.143 0.000 0.866 23 T HN 0.310 nan 8.240 nan 0.000 0.444 24 Q N 0.428 120.260 119.800 0.052 0.000 2.226 24 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 24 Q C 1.982 177.960 176.000 -0.036 0.000 0.975 24 Q CA 0.742 56.532 55.803 -0.020 0.000 0.866 24 Q CB -0.017 28.669 28.738 -0.087 0.000 0.915 24 Q HN 0.461 nan 8.270 nan 0.000 0.440 25 E N -0.731 119.466 120.200 -0.005 0.000 2.511 25 E HA -0.024 4.326 4.350 -0.001 0.000 0.196 25 E C 1.104 177.517 176.600 -0.311 0.000 1.066 25 E CA 0.743 57.088 56.400 -0.092 0.000 0.871 25 E CB 0.545 30.283 29.700 0.063 0.000 0.863 25 E HN 0.540 nan 8.360 nan 0.000 0.520 26 G N 0.476 109.164 108.800 -0.185 0.000 2.179 26 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 26 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 26 G C -0.101 174.718 174.900 -0.135 0.000 0.990 26 G CA -0.098 44.888 45.100 -0.190 0.000 0.646 26 G HN 0.167 nan 8.290 nan 0.000 0.517 27 Y N 1.558 121.955 120.300 0.161 0.000 2.307 27 Y HA 0.572 5.122 4.550 -0.000 0.000 0.324 27 Y C 1.278 177.270 175.900 0.153 0.000 1.238 27 Y CA -0.144 58.053 58.100 0.162 0.000 1.280 27 Y CB 0.928 39.487 38.460 0.165 0.000 1.248 27 Y HN 0.236 nan 8.280 nan 0.000 0.508 28 T N -0.186 114.579 114.554 0.350 0.000 2.856 28 T HA 0.615 4.965 4.350 -0.001 0.000 0.292 28 T C -0.861 173.963 174.700 0.206 0.000 0.980 28 T CA -0.640 61.613 62.100 0.256 0.000 1.091 28 T CB 0.329 69.341 68.868 0.240 0.000 0.936 28 T HN 0.375 nan 8.240 nan 0.000 0.503 29 V N 4.020 124.024 119.914 0.150 0.000 2.443 29 V HA 0.485 4.605 4.120 -0.001 0.000 0.293 29 V C -0.122 176.013 176.094 0.068 0.000 1.021 29 V CA -0.878 61.488 62.300 0.109 0.000 0.848 29 V CB 1.659 33.582 31.823 0.167 0.000 0.998 29 V HN 1.094 nan 8.190 nan 0.000 0.424 30 S N 3.792 119.512 115.700 0.034 0.000 2.451 30 S HA 0.755 5.225 4.470 -0.001 0.000 0.301 30 S C -0.264 174.347 174.600 0.019 0.000 1.116 30 S CA -0.636 57.576 58.200 0.019 0.000 1.093 30 S CB 1.965 65.162 63.200 -0.005 0.000 1.017 30 S HN 0.451 nan 8.310 nan 0.000 0.482 31 V N 2.155 122.084 119.914 0.025 0.000 2.667 31 V HA 0.850 4.970 4.120 -0.001 0.000 0.308 31 V C 0.257 176.361 176.094 0.016 0.000 1.048 31 V CA -0.489 61.826 62.300 0.026 0.000 0.928 31 V CB 1.912 33.759 31.823 0.040 0.000 1.004 31 V HN 0.914 nan 8.190 nan 0.000 0.444 32 T N 1.636 116.197 114.554 0.013 0.000 2.942 32 T HA 0.594 4.944 4.350 -0.001 0.000 0.327 32 T C 0.206 174.911 174.700 0.009 0.000 1.360 32 T CA 0.380 62.486 62.100 0.009 0.000 1.055 32 T CB 1.822 70.692 68.868 0.003 0.000 1.261 32 T HN 0.888 nan 8.240 nan 0.000 0.485 33 A N 2.227 125.052 122.820 0.008 0.000 2.308 33 A HA 0.582 4.902 4.320 -0.001 0.000 0.217 33 A C 0.740 178.327 177.584 0.005 0.000 1.216 33 A CA 0.572 52.614 52.037 0.008 0.000 0.864 33 A CB -0.258 18.748 19.000 0.009 0.000 0.902 33 A HN 1.231 nan 8.150 nan 0.000 0.499 34 S N -3.094 112.608 115.700 0.003 0.000 2.564 34 S HA 0.552 5.022 4.470 -0.001 0.000 0.274 34 S C 1.017 175.617 174.600 -0.000 0.000 1.124 34 S CA 0.044 58.245 58.200 0.002 0.000 0.869 34 S CB 1.143 64.344 63.200 0.001 0.000 1.105 34 S HN 0.534 nan 8.310 nan 0.000 0.472 35 G N 1.119 109.918 108.800 -0.001 0.000 2.442 35 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.219 35 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.219 35 G C 1.444 176.343 174.900 -0.002 0.000 1.141 35 G CA 1.028 46.127 45.100 -0.002 0.000 0.763 35 G HN 1.249 nan 8.290 nan 0.000 0.554 36 A N 0.950 123.769 122.820 -0.002 0.000 1.877 36 A HA 0.135 4.455 4.320 -0.001 0.000 0.216 36 A C 2.762 180.344 177.584 -0.002 0.000 1.186 36 A CA 2.147 54.182 52.037 -0.002 0.000 0.620 36 A CB -1.192 17.808 19.000 -0.001 0.000 0.822 36 A HN 0.585 nan 8.150 nan 0.000 0.443 37 G N -0.316 108.483 108.800 -0.002 0.000 2.450 37 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.220 37 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.220 37 G C 1.477 176.374 174.900 -0.004 0.000 1.130 37 G CA 1.302 46.400 45.100 -0.002 0.000 0.760 37 G HN 0.523 nan 8.290 nan 0.000 0.557 38 L N 0.378 121.598 121.223 -0.005 0.000 2.056 38 L HA 0.150 4.489 4.340 -0.001 0.000 0.207 38 L C 2.828 179.694 176.870 -0.007 0.000 1.078 38 L CA 1.618 56.454 54.840 -0.007 0.000 0.749 38 L CB -0.573 41.482 42.059 -0.007 0.000 0.901 38 L HN 0.116 nan 8.230 nan 0.000 0.433 39 R N -0.481 120.015 120.500 -0.005 0.000 2.091 39 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 39 R C 2.253 178.550 176.300 -0.006 0.000 1.136 39 R CA 1.556 57.653 56.100 -0.005 0.000 0.959 39 R CB -0.338 29.959 30.300 -0.004 0.000 0.856 39 R HN 0.376 nan 8.270 nan 0.000 0.437 40 E N 0.697 120.894 120.200 -0.006 0.000 2.107 40 E HA -0.018 4.332 4.350 -0.001 0.000 0.191 40 E C 0.508 177.102 176.600 -0.011 0.000 0.982 40 E CA 0.695 57.091 56.400 -0.007 0.000 0.809 40 E CB 0.011 29.707 29.700 -0.006 0.000 0.756 40 E HN 0.164 nan 8.360 nan 0.000 0.459 44 N N 0.387 119.077 118.700 -0.017 0.000 2.356 44 N HA 0.103 4.843 4.740 -0.001 0.000 0.178 44 N C 0.613 176.101 175.510 -0.036 0.000 1.075 44 N CA 1.291 54.327 53.050 -0.024 0.000 0.889 44 N CB 1.012 39.483 38.487 -0.027 0.000 0.999 44 N HN 0.868 nan 8.380 nan 0.000 0.464 45 Q N -0.823 118.954 119.800 -0.039 0.000 2.482 45 Q HA 0.401 4.741 4.340 -0.001 0.000 0.286 45 Q C -1.253 174.743 176.000 -0.007 0.000 1.007 45 Q CA -0.938 54.831 55.803 -0.057 0.000 0.801 45 Q CB 1.149 29.792 28.738 -0.158 0.000 1.455 45 Q HN -0.036 nan 8.270 nan 0.000 0.398 46 S N 0.425 116.156 115.700 0.052 0.000 2.565 46 S HA 0.621 5.090 4.470 -0.001 0.000 0.276 46 S C -0.156 174.552 174.600 0.179 0.000 1.326 46 S CA -0.609 57.658 58.200 0.112 0.000 1.045 46 S CB 1.169 64.450 63.200 0.135 0.000 0.918 46 S HN 0.486 nan 8.310 nan 0.000 0.505 47 V N 2.579 122.559 119.914 0.109 0.000 2.487 47 V HA 0.312 4.431 4.120 -0.001 0.000 0.298 47 V C -0.029 176.102 176.094 0.063 0.000 1.028 47 V CA -0.654 61.704 62.300 0.097 0.000 0.860 47 V CB 1.817 33.662 31.823 0.035 0.000 0.991 47 V HN 0.988 nan 8.190 nan 0.000 0.427 48 D N 3.030 123.464 120.400 0.057 0.000 2.277 48 D HA 0.211 4.850 4.640 -0.001 0.000 0.209 48 D C 0.177 176.449 176.300 -0.046 0.000 0.970 48 D CA 0.869 54.877 54.000 0.014 0.000 0.874 48 D CB 1.423 42.249 40.800 0.043 0.000 0.982 48 D HN 0.340 nan 8.370 nan 0.000 0.504 49 L N 0.425 121.601 121.223 -0.079 0.000 2.505 49 L HA 0.413 4.752 4.340 -0.001 0.000 0.259 49 L C -1.857 174.938 176.870 -0.125 0.000 0.952 49 L CA -0.585 54.181 54.840 -0.123 0.000 0.840 49 L CB 2.579 44.516 42.059 -0.204 0.000 1.358 49 L HN -0.283 nan 8.230 nan 0.000 0.409 50 I N 4.500 125.011 120.570 -0.099 0.000 2.406 50 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 50 I C -1.001 175.064 176.117 -0.086 0.000 0.999 50 I CA -0.646 60.605 61.300 -0.083 0.000 1.124 50 I CB 1.962 39.935 38.000 -0.046 0.000 1.289 50 I HN 0.387 nan 8.210 nan 0.000 0.441 51 L N 8.053 129.220 121.223 -0.094 0.000 2.262 51 L HA 0.489 4.828 4.340 -0.001 0.000 0.288 51 L C -1.121 175.737 176.870 -0.020 0.000 1.035 51 L CA -0.358 54.449 54.840 -0.056 0.000 0.820 51 L CB 1.081 43.102 42.059 -0.062 0.000 1.204 51 L HN 0.466 nan 8.230 nan 0.000 0.424 52 L N 5.353 126.574 121.223 -0.003 0.000 2.316 52 L HA 0.481 4.820 4.340 -0.001 0.000 0.280 52 L C -0.695 176.184 176.870 0.014 0.000 1.006 52 L CA -0.152 54.690 54.840 0.003 0.000 0.836 52 L CB 1.140 43.200 42.059 0.002 0.000 1.221 52 L HN 0.568 nan 8.230 nan 0.000 0.418 53 D N 4.466 124.874 120.400 0.015 0.000 2.317 53 D HA 0.104 4.743 4.640 -0.001 0.000 0.252 53 D C 1.319 177.625 176.300 0.010 0.000 1.174 53 D CA -0.136 53.874 54.000 0.016 0.000 0.866 53 D CB 0.987 41.797 40.800 0.017 0.000 1.127 53 D HN 0.674 nan 8.370 nan 0.000 0.467 54 I N 1.324 121.899 120.570 0.007 0.000 3.428 54 I HA 0.060 4.229 4.170 -0.001 0.000 0.286 54 I C 0.957 177.073 176.117 -0.002 0.000 1.287 54 I CA -0.062 61.238 61.300 0.000 0.000 1.396 54 I CB -0.345 37.652 38.000 -0.006 0.000 1.062 54 I HN 0.231 nan 8.210 nan 0.000 0.471 55 N N 2.798 121.498 118.700 0.000 0.000 2.892 55 N HA 0.182 4.922 4.740 -0.001 0.000 0.300 55 N C -0.864 174.647 175.510 0.001 0.000 1.211 55 N CA -0.196 52.854 53.050 -0.000 0.000 1.158 55 N CB 0.025 38.513 38.487 0.001 0.000 1.455 55 N HN 0.381 nan 8.380 nan 0.000 0.524 56 L N 3.813 125.035 121.223 -0.000 0.000 2.295 56 L HA 0.380 4.720 4.340 -0.001 0.000 0.281 56 L C -1.454 175.416 176.870 -0.001 0.000 1.018 56 L CA -1.787 53.053 54.840 0.000 0.000 0.841 56 L CB 1.727 43.786 42.059 0.000 0.000 1.218 56 L HN 0.249 nan 8.230 nan 0.000 0.424 57 P HA -0.157 nan 4.420 nan 0.000 0.216 57 P C 0.736 178.035 177.300 -0.001 0.000 1.150 57 P CA 1.683 64.782 63.100 -0.001 0.000 0.843 57 P CB 0.178 31.878 31.700 0.000 0.000 0.787 58 D N -0.993 119.407 120.400 -0.001 0.000 2.593 58 D HA 0.223 4.862 4.640 -0.001 0.000 0.241 58 D C 0.118 176.417 176.300 -0.001 0.000 1.257 58 D CA -0.253 53.746 54.000 -0.001 0.000 0.828 58 D CB 0.117 40.917 40.800 -0.000 0.000 1.049 58 D HN 0.186 nan 8.370 nan 0.000 0.490 59 E N -0.254 119.945 120.200 -0.002 0.000 2.392 59 E HA 0.259 4.609 4.350 -0.001 0.000 0.279 59 E C -1.714 174.884 176.600 -0.003 0.000 0.964 59 E CA -0.775 55.624 56.400 -0.002 0.000 0.777 59 E CB 1.790 31.489 29.700 -0.002 0.000 1.249 59 E HN 0.138 nan 8.360 nan 0.000 0.449 60 N N 1.327 120.024 118.700 -0.003 0.000 2.437 60 N HA 0.196 4.935 4.740 -0.001 0.000 0.243 60 N C 0.455 175.963 175.510 -0.004 0.000 1.041 60 N CA 0.326 53.373 53.050 -0.005 0.000 0.940 60 N CB 1.236 39.720 38.487 -0.005 0.000 1.133 60 N HN 0.661 nan 8.380 nan 0.000 0.506 61 G N 3.306 112.103 108.800 -0.005 0.000 2.448 61 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.218 61 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.218 61 G C 0.837 175.734 174.900 -0.004 0.000 1.135 61 G CA 0.341 45.439 45.100 -0.004 0.000 0.784 61 G HN 0.424 nan 8.290 nan 0.000 0.543 65 T N 0.536 115.089 114.554 -0.001 0.000 2.665 65 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 65 T C 1.792 176.492 174.700 -0.000 0.000 1.035 65 T CA 2.263 64.363 62.100 0.000 0.000 1.151 65 T CB -0.265 68.605 68.868 0.003 0.000 0.862 65 T HN 0.278 nan 8.240 nan 0.000 0.438 66 R N 1.559 122.059 120.500 -0.001 0.000 2.091 66 R HA 0.032 4.372 4.340 -0.001 0.000 0.238 66 R C 2.371 178.670 176.300 -0.002 0.000 1.136 66 R CA 1.835 57.934 56.100 -0.001 0.000 0.959 66 R CB -0.999 29.300 30.300 -0.002 0.000 0.856 66 R HN 0.378 nan 8.270 nan 0.000 0.437 67 A N 0.113 122.932 122.820 -0.002 0.000 1.930 67 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 67 A C 2.251 179.833 177.584 -0.003 0.000 1.175 67 A CA 1.305 53.340 52.037 -0.003 0.000 0.627 67 A CB -0.529 18.470 19.000 -0.003 0.000 0.815 67 A HN 0.341 nan 8.150 nan 0.000 0.443 68 L N -1.077 120.144 121.223 -0.003 0.000 2.012 68 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 68 L C 2.760 179.628 176.870 -0.004 0.000 1.073 68 L CA 1.819 56.656 54.840 -0.004 0.000 0.748 68 L CB -0.401 41.655 42.059 -0.006 0.000 0.891 68 L HN 0.347 nan 8.230 nan 0.000 0.431 69 R N 0.556 121.054 120.500 -0.003 0.000 2.092 69 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 69 R C 2.014 178.312 176.300 -0.003 0.000 1.119 69 R CA 1.433 57.531 56.100 -0.003 0.000 0.970 69 R CB -0.304 29.995 30.300 -0.001 0.000 0.864 69 R HN 0.359 nan 8.270 nan 0.000 0.440 70 E N -0.895 119.304 120.200 -0.003 0.000 2.153 70 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 70 E C 2.212 178.810 176.600 -0.003 0.000 0.988 70 E CA 1.628 58.027 56.400 -0.003 0.000 0.811 70 E CB 0.000 29.699 29.700 -0.002 0.000 0.746 70 E HN 0.473 nan 8.360 nan 0.000 0.466 71 R N 0.781 121.279 120.500 -0.003 0.000 2.161 71 R HA 0.100 4.440 4.340 -0.001 0.000 0.213 71 R C 1.379 177.677 176.300 -0.003 0.000 1.055 71 R CA 1.260 57.358 56.100 -0.003 0.000 0.996 71 R CB -0.165 30.133 30.300 -0.003 0.000 0.901 71 R HN 0.231 nan 8.270 nan 0.000 0.456 72 S N -3.349 112.348 115.700 -0.004 0.000 2.636 72 S HA 0.247 4.717 4.470 -0.001 0.000 0.268 72 S C 0.400 174.996 174.600 -0.007 0.000 1.159 72 S CA 0.249 58.446 58.200 -0.005 0.000 0.815 72 S CB 1.046 64.244 63.200 -0.003 0.000 1.130 72 S HN 0.564 nan 8.310 nan 0.000 0.471 73 T N -1.039 113.510 114.554 -0.009 0.000 3.235 73 T HA 0.283 4.633 4.350 -0.001 0.000 0.251 73 T C 0.767 175.458 174.700 -0.015 0.000 1.060 73 T CA 0.231 62.324 62.100 -0.013 0.000 0.949 73 T CB -0.527 68.332 68.868 -0.016 0.000 1.020 73 T HN 1.027 nan 8.240 nan 0.000 0.564 74 V N 2.392 122.298 119.914 -0.013 0.000 2.843 74 V HA 0.397 4.517 4.120 -0.001 0.000 0.305 74 V C 1.112 177.191 176.094 -0.027 0.000 1.120 74 V CA 0.105 62.395 62.300 -0.018 0.000 1.254 74 V CB -0.090 31.724 31.823 -0.014 0.000 0.901 74 V HN 0.676 nan 8.190 nan 0.000 0.503 75 G N 6.763 115.539 108.800 -0.040 0.000 2.340 75 G HA2 0.406 4.365 3.960 -0.001 0.000 0.245 75 G HA3 0.406 4.365 3.960 -0.001 0.000 0.245 75 G C -0.580 174.292 174.900 -0.047 0.000 1.294 75 G CA -0.345 44.725 45.100 -0.050 0.000 0.896 75 G HN 0.818 nan 8.290 nan 0.000 0.522 76 I N 2.408 122.957 120.570 -0.033 0.000 2.478 76 I HA 0.328 4.497 4.170 -0.001 0.000 0.287 76 I C -0.450 175.659 176.117 -0.014 0.000 1.042 76 I CA -0.499 60.787 61.300 -0.024 0.000 1.067 76 I CB 2.073 40.067 38.000 -0.009 0.000 1.233 76 I HN 0.237 nan 8.210 nan 0.000 0.431 77 I N 6.754 127.313 120.570 -0.018 0.000 2.389 77 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 77 I C -0.354 175.782 176.117 0.031 0.000 0.999 77 I CA -0.592 60.712 61.300 0.005 0.000 1.129 77 I CB 1.670 39.661 38.000 -0.014 0.000 1.288 77 I HN 0.317 nan 8.210 nan 0.000 0.444 78 L N 6.479 127.747 121.223 0.076 0.000 2.375 78 L HA 0.480 4.819 4.340 -0.001 0.000 0.271 78 L C -0.394 176.537 176.870 0.103 0.000 1.107 78 L CA -0.844 54.044 54.840 0.080 0.000 0.806 78 L CB 1.506 43.617 42.059 0.087 0.000 1.146 78 L HN 0.272 nan 8.230 nan 0.000 0.447 79 V N 1.371 121.326 119.914 0.068 0.000 2.384 79 V HA 0.513 4.632 4.120 -0.001 0.000 0.287 79 V C 0.238 176.360 176.094 0.046 0.000 1.020 79 V CA -0.396 61.945 62.300 0.069 0.000 0.850 79 V CB 1.452 33.304 31.823 0.048 0.000 0.987 79 V HN 0.956 nan 8.190 nan 0.000 0.436 80 T N 1.491 116.075 114.554 0.049 0.000 2.887 80 T HA 0.741 5.090 4.350 -0.001 0.000 0.292 80 T C 0.250 174.954 174.700 0.008 0.000 1.087 80 T CA -0.274 61.829 62.100 0.005 0.000 1.009 80 T CB 1.777 70.614 68.868 -0.052 0.000 1.203 80 T HN 0.884 nan 8.240 nan 0.000 0.518 81 G N 0.414 109.208 108.800 -0.010 0.000 2.491 81 G HA2 0.276 4.235 3.960 -0.001 0.000 0.242 81 G HA3 0.276 4.235 3.960 -0.001 0.000 0.242 81 G C 0.785 175.678 174.900 -0.012 0.000 1.266 81 G CA -0.582 44.514 45.100 -0.006 0.000 0.844 81 G HN 0.810 nan 8.290 nan 0.000 0.571 82 R N 0.860 121.362 120.500 0.005 0.000 2.127 82 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 82 R C 2.531 178.823 176.300 -0.013 0.000 1.134 82 R CA 1.871 57.978 56.100 0.011 0.000 0.975 82 R CB -0.404 29.910 30.300 0.023 0.000 0.865 82 R HN 0.620 nan 8.270 nan 0.000 0.447 83 S N -0.506 115.184 115.700 -0.018 0.000 2.562 83 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 83 S C 0.672 175.248 174.600 -0.040 0.000 0.975 83 S CA 0.071 58.258 58.200 -0.023 0.000 0.918 83 S CB 0.134 63.325 63.200 -0.015 0.000 0.772 83 S HN 0.077 nan 8.310 nan 0.000 0.531 84 D N 2.274 122.641 120.400 -0.056 0.000 2.688 84 D HA 0.177 4.816 4.640 -0.001 0.000 0.228 84 D C 1.171 177.406 176.300 -0.109 0.000 1.116 84 D CA -0.280 53.677 54.000 -0.072 0.000 1.023 84 D CB 0.026 40.784 40.800 -0.070 0.000 1.100 84 D HN 0.119 nan 8.370 nan 0.000 0.487 85 R N 1.549 121.996 120.500 -0.089 0.000 2.091 85 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 85 R C 1.987 178.227 176.300 -0.100 0.000 1.136 85 R CA 0.732 56.772 56.100 -0.100 0.000 0.959 85 R CB -0.495 29.769 30.300 -0.061 0.000 0.856 85 R HN 0.473 nan 8.270 nan 0.000 0.437 86 I N 1.379 121.906 120.570 -0.073 0.000 2.118 86 I HA -0.297 3.873 4.170 -0.001 0.000 0.241 86 I C 1.657 177.730 176.117 -0.074 0.000 1.070 86 I CA 1.645 62.909 61.300 -0.060 0.000 1.327 86 I CB -0.372 37.602 38.000 -0.043 0.000 1.034 86 I HN 0.065 nan 8.210 nan 0.000 0.405 87 D N 0.244 120.593 120.400 -0.085 0.000 2.269 87 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 87 D C 2.297 178.518 176.300 -0.131 0.000 0.963 87 D CA 0.774 54.722 54.000 -0.086 0.000 0.864 87 D CB -0.154 40.605 40.800 -0.069 0.000 0.936 87 D HN 0.299 nan 8.370 nan 0.000 0.505 88 R N 0.254 120.619 120.500 -0.225 0.000 2.070 88 R HA -0.013 4.326 4.340 -0.001 0.000 0.232 88 R C 2.503 178.685 176.300 -0.197 0.000 1.138 88 R CA 0.860 56.724 56.100 -0.394 0.000 0.936 88 R CB -0.248 29.659 30.300 -0.655 0.000 0.839 88 R HN 0.173 nan 8.270 nan 0.000 0.429 89 I N 0.071 120.562 120.570 -0.131 0.000 2.142 89 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 89 I C 2.202 178.300 176.117 -0.032 0.000 1.078 89 I CA 1.150 62.417 61.300 -0.055 0.000 1.343 89 I CB -0.252 37.722 38.000 -0.043 0.000 1.046 89 I HN -0.012 nan 8.210 nan 0.000 0.405 90 V N 1.024 120.915 119.914 -0.039 0.000 2.427 90 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 90 V C 2.580 178.664 176.094 -0.015 0.000 1.051 90 V CA 2.048 64.334 62.300 -0.023 0.000 1.048 90 V CB -1.515 30.293 31.823 -0.025 0.000 0.666 90 V HN 0.582 nan 8.190 nan 0.000 0.456 91 G N -0.046 108.741 108.800 -0.023 0.000 2.418 91 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 91 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 91 G C 1.605 176.517 174.900 0.020 0.000 1.158 91 G CA 0.894 45.992 45.100 -0.004 0.000 0.771 91 G HN 0.453 nan 8.290 nan 0.000 0.545 92 L N 0.170 121.413 121.223 0.033 0.000 2.012 92 L HA -0.006 4.334 4.340 -0.001 0.000 0.210 92 L C 1.892 178.780 176.870 0.030 0.000 1.073 92 L CA 0.750 55.622 54.840 0.054 0.000 0.748 92 L CB -0.384 41.722 42.059 0.078 0.000 0.891 92 L HN 0.248 nan 8.230 nan 0.000 0.431 96 A N 0.693 123.527 122.820 0.024 0.000 2.511 96 A HA 0.438 4.757 4.320 -0.001 0.000 0.242 96 A C 1.109 178.714 177.584 0.035 0.000 1.069 96 A CA 0.639 52.695 52.037 0.032 0.000 0.763 96 A CB 0.309 19.341 19.000 0.053 0.000 1.001 96 A HN 0.175 nan 8.150 nan 0.000 0.498 97 D N 0.080 120.492 120.400 0.020 0.000 2.183 97 D HA -0.036 4.604 4.640 -0.001 0.000 0.203 97 D C -0.007 176.300 176.300 0.013 0.000 0.969 97 D CA 1.514 55.521 54.000 0.011 0.000 0.842 97 D CB 0.340 41.136 40.800 -0.005 0.000 0.957 97 D HN 0.679 nan 8.370 nan 0.000 0.484 98 D N -1.996 118.415 120.400 0.018 0.000 2.671 98 D HA 0.208 4.847 4.640 -0.001 0.000 0.273 98 D C -1.557 174.767 176.300 0.041 0.000 1.264 98 D CA -0.675 53.305 54.000 -0.034 0.000 0.788 98 D CB 1.243 41.993 40.800 -0.082 0.000 1.324 98 D HN -0.065 nan 8.370 nan 0.000 0.424 99 Y N -0.930 119.371 120.300 0.001 0.000 2.588 99 Y HA 0.745 5.295 4.550 -0.001 0.000 0.343 99 Y C -1.177 174.725 175.900 0.003 0.000 1.065 99 Y CA -1.082 57.019 58.100 0.001 0.000 1.038 99 Y CB 0.889 39.349 38.460 -0.001 0.000 1.297 99 Y HN 0.236 nan 8.280 nan 0.000 0.467 100 V N -1.127 118.900 119.914 0.188 0.000 3.102 100 V HA 0.932 5.052 4.120 -0.001 0.000 0.312 100 V C -0.381 175.834 176.094 0.201 0.000 1.135 100 V CA -0.455 61.916 62.300 0.119 0.000 1.022 100 V CB 1.324 33.170 31.823 0.038 0.000 1.056 100 V HN 1.238 nan 8.190 nan 0.000 0.436 101 T N -0.354 114.284 114.554 0.140 0.000 2.950 101 T HA 0.649 4.998 4.350 -0.001 0.000 0.288 101 T C -0.483 174.248 174.700 0.052 0.000 1.035 101 T CA -0.905 61.258 62.100 0.105 0.000 1.028 101 T CB 1.683 70.613 68.868 0.103 0.000 1.109 101 T HN 0.840 nan 8.240 nan 0.000 0.514 102 K N 1.772 122.193 120.400 0.035 0.000 2.110 102 K HA 0.492 4.812 4.320 -0.001 0.000 0.263 102 K C -2.273 174.334 176.600 0.012 0.000 0.975 102 K CA -1.859 54.438 56.287 0.018 0.000 0.895 102 K CB 0.595 33.103 32.500 0.014 0.000 1.060 102 K HN 0.537 nan 8.250 nan 0.000 0.448 103 P HA 0.088 nan 4.420 nan 0.000 0.275 103 P C -0.538 176.755 177.300 -0.011 0.000 1.228 103 P CA -0.274 62.824 63.100 -0.004 0.000 0.786 103 P CB 0.578 32.274 31.700 -0.008 0.000 0.927 104 L N 2.293 123.503 121.223 -0.022 0.000 2.462 104 L HA 0.070 4.410 4.340 -0.001 0.000 0.272 104 L C 1.257 178.085 176.870 -0.071 0.000 1.166 104 L CA 0.183 55.000 54.840 -0.038 0.000 0.880 104 L CB -0.010 42.020 42.059 -0.047 0.000 1.142 104 L HN 0.351 nan 8.230 nan 0.000 0.473 105 E N 4.291 124.454 120.200 -0.062 0.000 1.996 105 E HA 0.098 4.447 4.350 -0.001 0.000 0.280 105 E C 0.750 177.274 176.600 -0.126 0.000 1.092 105 E CA -0.064 56.289 56.400 -0.078 0.000 0.862 105 E CB 1.004 30.677 29.700 -0.044 0.000 1.066 105 E HN 0.573 nan 8.360 nan 0.000 0.396 106 L N 3.227 124.311 121.223 -0.232 0.000 2.141 106 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 106 L C 2.501 179.212 176.870 -0.265 0.000 1.094 106 L CA 0.865 55.463 54.840 -0.404 0.000 0.763 106 L CB -0.199 41.285 42.059 -0.958 0.000 0.908 106 L HN 0.361 nan 8.230 nan 0.000 0.437 107 R N 0.390 120.814 120.500 -0.127 0.000 2.073 107 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 107 R C 2.293 178.584 176.300 -0.015 0.000 1.134 107 R CA 1.641 57.733 56.100 -0.014 0.000 0.952 107 R CB -0.096 30.216 30.300 0.020 0.000 0.850 107 R HN 0.322 nan 8.270 nan 0.000 0.433 108 E N -0.021 120.162 120.200 -0.029 0.000 2.106 108 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 108 E C 1.869 178.465 176.600 -0.005 0.000 0.984 108 E CA 1.078 57.468 56.400 -0.017 0.000 0.806 108 E CB -0.038 29.648 29.700 -0.025 0.000 0.750 108 E HN 0.259 nan 8.360 nan 0.000 0.458 109 L N 0.548 121.762 121.223 -0.015 0.000 2.046 109 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 109 L C 2.203 179.142 176.870 0.114 0.000 1.077 109 L CA 1.405 56.268 54.840 0.037 0.000 0.747 109 L CB -0.566 41.510 42.059 0.029 0.000 0.896 109 L HN 0.024 nan 8.230 nan 0.000 0.432 110 V N -0.937 119.018 119.914 0.067 0.000 2.343 110 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 110 V C 2.535 178.731 176.094 0.170 0.000 1.051 110 V CA 1.648 64.050 62.300 0.170 0.000 1.036 110 V CB -0.539 31.334 31.823 0.083 0.000 0.654 110 V HN 0.380 nan 8.190 nan 0.000 0.451 111 V N -0.085 119.884 119.914 0.090 0.000 2.343 111 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 111 V C 2.549 178.674 176.094 0.052 0.000 1.051 111 V CA 2.005 64.343 62.300 0.063 0.000 1.036 111 V CB -0.844 30.994 31.823 0.024 0.000 0.654 111 V HN 0.468 nan 8.190 nan 0.000 0.451 112 R N -0.291 120.233 120.500 0.039 0.000 2.091 112 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 112 R C 2.267 178.585 176.300 0.029 0.000 1.136 112 R CA 1.428 57.539 56.100 0.018 0.000 0.959 112 R CB -0.624 29.671 30.300 -0.008 0.000 0.856 112 R HN 0.403 nan 8.270 nan 0.000 0.437 113 V N 1.579 121.529 119.914 0.061 0.000 2.295 113 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 113 V C 2.117 178.218 176.094 0.010 0.000 1.049 113 V CA 1.781 64.085 62.300 0.007 0.000 1.024 113 V CB -0.363 31.479 31.823 0.032 0.000 0.648 113 V HN 0.322 nan 8.190 nan 0.000 0.447 114 K N 0.046 120.510 120.400 0.106 0.000 2.057 114 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 114 K C 2.020 178.687 176.600 0.112 0.000 1.049 114 K CA 1.570 57.938 56.287 0.135 0.000 0.931 114 K CB -0.320 32.286 32.500 0.176 0.000 0.714 114 K HN 0.396 nan 8.250 nan 0.000 0.440 115 N N 1.185 119.935 118.700 0.083 0.000 2.188 115 N HA -0.140 4.600 4.740 -0.001 0.000 0.184 115 N C 1.677 177.291 175.510 0.173 0.000 1.018 115 N CA 0.762 53.879 53.050 0.110 0.000 0.858 115 N CB -0.249 38.264 38.487 0.043 0.000 0.989 115 N HN 0.047 nan 8.380 nan 0.000 0.426 116 L N 0.892 122.163 121.223 0.079 0.000 2.056 116 L HA 0.045 4.385 4.340 -0.001 0.000 0.207 116 L C 1.838 178.718 176.870 0.017 0.000 1.078 116 L CA 1.253 56.119 54.840 0.043 0.000 0.749 116 L CB -0.611 41.440 42.059 -0.014 0.000 0.901 116 L HN 0.108 nan 8.230 nan 0.000 0.433 117 L N -2.113 119.093 121.223 -0.028 0.000 2.141 117 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 117 L C 2.321 179.186 176.870 -0.009 0.000 1.094 117 L CA 1.273 56.041 54.840 -0.121 0.000 0.763 117 L CB -0.688 41.162 42.059 -0.348 0.000 0.908 117 L HN 0.507 nan 8.230 nan 0.000 0.437 118 W N 1.019 122.281 121.300 -0.064 0.000 2.358 118 W HA -0.170 4.490 4.660 -0.001 0.000 0.303 118 W C 2.648 179.161 176.519 -0.010 0.000 1.208 118 W CA 1.250 58.585 57.345 -0.016 0.000 1.274 118 W CB -0.044 29.415 29.460 -0.002 0.000 1.138 118 W HN -0.100 nan 8.180 nan 0.000 0.515 119 R N -0.071 120.410 120.500 -0.033 0.000 2.115 119 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 119 R C 2.075 178.248 176.300 -0.212 0.000 1.111 119 R CA 1.687 57.649 56.100 -0.230 0.000 0.976 119 R CB -0.691 29.604 30.300 -0.008 0.000 0.870 119 R HN 0.362 nan 8.270 nan 0.000 0.445 120 I N -0.246 120.250 120.570 -0.123 0.000 2.585 120 I HA -0.082 4.088 4.170 -0.001 0.000 0.254 120 I C 0.635 176.701 176.117 -0.085 0.000 1.129 120 I CA 0.809 62.053 61.300 -0.093 0.000 1.455 120 I CB 0.093 38.055 38.000 -0.065 0.000 1.111 120 I HN -0.000 nan 8.210 nan 0.000 0.433 121 D N 0.000 120.354 120.400 -0.077 0.000 6.856 121 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 121 D CA 0.000 54.009 54.000 0.015 0.000 0.868 121 D CB 0.000 40.942 40.800 0.237 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683