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 1sdy_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASEPTTVSY EIANSPNAER GFHIHEFGDA DATA SEQUENCE TNGcVSAGPH FNPFKKTHGA PTDEVRHVGD MGNVKTDENG VAKGSFKDSL DATA SEQUENCE IKLIGPTSVV GRSVVIHAGQ DDLGKGDTEE SLKTGNAGPR PAcGVIGLTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.315 62.300 0.025 0.000 1.235 2 V CB 0.000 31.835 31.823 0.020 0.000 1.184 3 Q N 0.476 120.300 119.800 0.040 0.000 2.323 3 Q HA 0.853 5.191 4.340 -0.002 0.000 0.271 3 Q C -0.534 175.508 176.000 0.069 0.000 1.048 3 Q CA 0.278 56.117 55.803 0.060 0.000 0.792 3 Q CB 3.071 31.835 28.738 0.044 0.000 1.280 3 Q HN 0.447 nan 8.270 nan 0.000 0.441 4 A N 1.198 124.093 122.820 0.126 0.000 2.532 4 A HA 0.918 5.236 4.320 -0.002 0.000 0.290 4 A C -1.330 176.391 177.584 0.227 0.000 1.143 4 A CA -0.778 51.337 52.037 0.130 0.000 0.728 4 A CB 2.292 21.320 19.000 0.045 0.000 1.317 4 A HN 0.441 nan 8.150 nan 0.000 0.414 5 V N -0.914 119.118 119.914 0.196 0.000 3.048 5 V HA 0.791 4.910 4.120 -0.002 0.000 0.303 5 V C -1.190 175.014 176.094 0.183 0.000 1.214 5 V CA 0.240 62.662 62.300 0.202 0.000 0.984 5 V CB 2.033 33.920 31.823 0.106 0.000 1.054 5 V HN 2.155 nan 8.190 nan 0.000 0.430 6 A N 4.802 127.743 122.820 0.202 0.000 2.353 6 A HA 0.802 5.120 4.320 -0.002 0.000 0.299 6 A C -1.232 176.420 177.584 0.113 0.000 1.089 6 A CA -0.473 51.658 52.037 0.158 0.000 0.736 6 A CB 1.792 20.925 19.000 0.222 0.000 1.195 6 A HN 1.104 nan 8.150 nan 0.000 0.447 7 V N 3.990 123.950 119.914 0.076 0.000 2.348 7 V HA 0.232 4.351 4.120 -0.002 0.000 0.270 7 V C -0.498 175.627 176.094 0.051 0.000 1.037 7 V CA -0.429 61.905 62.300 0.057 0.000 0.872 7 V CB 0.864 32.711 31.823 0.040 0.000 1.002 7 V HN 0.713 nan 8.190 nan 0.000 0.464 8 L N 7.487 128.742 121.223 0.054 0.000 2.281 8 L HA 0.562 4.900 4.340 -0.002 0.000 0.285 8 L C 0.229 177.112 176.870 0.022 0.000 1.074 8 L CA 0.193 55.058 54.840 0.042 0.000 0.817 8 L CB 0.746 42.839 42.059 0.057 0.000 1.168 8 L HN 0.532 nan 8.230 nan 0.000 0.434 9 K N 2.143 122.551 120.400 0.012 0.000 2.480 9 K HA 0.934 5.253 4.320 -0.002 0.000 0.258 9 K C -0.106 176.493 176.600 -0.003 0.000 0.990 9 K CA -0.727 55.564 56.287 0.006 0.000 0.857 9 K CB 2.335 34.839 32.500 0.007 0.000 1.384 9 K HN 0.643 nan 8.250 nan 0.000 0.446 10 G N -0.160 108.638 108.800 -0.004 0.000 2.561 10 G HA2 0.245 4.204 3.960 -0.002 0.000 0.310 10 G HA3 0.245 4.204 3.960 -0.002 0.000 0.310 10 G C -1.301 173.597 174.900 -0.004 0.000 1.292 10 G CA -0.441 44.654 45.100 -0.008 0.000 0.811 10 G HN 0.354 nan 8.290 nan 0.000 0.482 11 D N 0.477 120.875 120.400 -0.004 0.000 2.525 11 D HA 0.455 5.094 4.640 -0.002 0.000 0.229 11 D C 1.245 177.545 176.300 -0.000 0.000 1.202 11 D CA 0.568 54.568 54.000 -0.001 0.000 0.828 11 D CB 1.007 41.807 40.800 0.001 0.000 1.008 11 D HN 0.514 nan 8.370 nan 0.000 0.493 12 A N -0.676 122.143 122.820 -0.001 0.000 2.603 12 A HA 0.554 4.872 4.320 -0.002 0.000 0.277 12 A C 1.584 179.168 177.584 -0.000 0.000 1.158 12 A CA 0.322 52.359 52.037 0.000 0.000 0.962 12 A CB 0.335 19.335 19.000 -0.001 0.000 1.189 12 A HN 0.144 nan 8.150 nan 0.000 0.552 13 G N -1.042 107.757 108.800 -0.000 0.000 2.179 13 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.260 13 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.260 13 G C 0.216 175.115 174.900 -0.001 0.000 0.977 13 G CA 0.283 45.383 45.100 -0.000 0.000 0.641 13 G HN 0.966 nan 8.290 nan 0.000 0.533 14 V N 1.485 121.397 119.914 -0.003 0.000 2.481 14 V HA 0.794 4.912 4.120 -0.002 0.000 0.286 14 V C 0.541 176.634 176.094 -0.002 0.000 1.042 14 V CA 0.284 62.580 62.300 -0.005 0.000 0.928 14 V CB 1.455 33.272 31.823 -0.011 0.000 0.986 14 V HN 1.265 nan 8.190 nan 0.000 0.462 15 S N 2.332 118.032 115.700 0.001 0.000 2.615 15 S HA 0.998 5.467 4.470 -0.002 0.000 0.269 15 S C -0.460 174.148 174.600 0.014 0.000 1.161 15 S CA -0.138 58.067 58.200 0.008 0.000 0.817 15 S CB 2.091 65.296 63.200 0.009 0.000 1.131 15 S HN 1.718 nan 8.310 nan 0.000 0.467 16 G N -0.776 108.039 108.800 0.025 0.000 2.313 16 G HA2 0.549 4.507 3.960 -0.002 0.000 0.296 16 G HA3 0.549 4.507 3.960 -0.002 0.000 0.296 16 G C -1.620 173.312 174.900 0.052 0.000 1.356 16 G CA 0.026 45.147 45.100 0.035 0.000 0.833 16 G HN 1.985 nan 8.290 nan 0.000 0.552 17 V N -0.945 119.005 119.914 0.060 0.000 2.638 17 V HA 0.852 4.970 4.120 -0.002 0.000 0.306 17 V C -0.770 175.377 176.094 0.089 0.000 1.052 17 V CA -0.409 61.932 62.300 0.068 0.000 0.885 17 V CB 1.326 33.176 31.823 0.044 0.000 0.999 17 V HN 2.057 nan 8.190 nan 0.000 0.424 18 V N 6.090 126.066 119.914 0.103 0.000 2.448 18 V HA 0.677 4.796 4.120 -0.002 0.000 0.295 18 V C -0.437 175.610 176.094 -0.079 0.000 1.025 18 V CA -0.479 61.851 62.300 0.049 0.000 0.859 18 V CB 1.505 33.423 31.823 0.158 0.000 0.988 18 V HN 1.053 nan 8.190 nan 0.000 0.431 19 K N 5.232 125.508 120.400 -0.207 0.000 2.156 19 K HA 0.638 4.956 4.320 -0.002 0.000 0.254 19 K C -1.697 174.684 176.600 -0.364 0.000 0.950 19 K CA -0.410 55.788 56.287 -0.149 0.000 0.849 19 K CB 2.005 34.451 32.500 -0.091 0.000 1.100 19 K HN 0.710 nan 8.250 nan 0.000 0.434 20 F N 0.789 120.733 119.950 -0.010 0.000 2.569 20 F HA 0.303 4.829 4.527 -0.003 0.000 0.312 20 F C -0.039 175.751 175.800 -0.017 0.000 1.109 20 F CA -0.738 57.248 58.000 -0.023 0.000 0.919 20 F CB 2.177 41.168 39.000 -0.014 0.000 1.211 20 F HN 0.434 nan 8.300 nan 0.000 0.446 21 E N 2.819 123.114 120.200 0.159 0.000 2.290 21 E HA 0.385 4.734 4.350 -0.002 0.000 0.274 21 E C -1.870 174.781 176.600 0.085 0.000 0.889 21 E CA -0.651 55.806 56.400 0.096 0.000 0.760 21 E CB 2.145 31.871 29.700 0.045 0.000 1.206 21 E HN 0.731 nan 8.360 nan 0.000 0.419 22 Q N 3.466 123.309 119.800 0.072 0.000 2.263 22 Q HA 0.541 4.879 4.340 -0.002 0.000 0.266 22 Q C -0.899 175.127 176.000 0.043 0.000 1.002 22 Q CA -0.163 55.676 55.803 0.061 0.000 0.790 22 Q CB 1.782 30.560 28.738 0.067 0.000 1.272 22 Q HN 0.682 nan 8.270 nan 0.000 0.435 23 A N 2.303 125.145 122.820 0.037 0.000 1.984 23 A HA 0.055 4.373 4.320 -0.002 0.000 0.214 23 A C 1.063 178.663 177.584 0.028 0.000 1.173 23 A CA 1.692 53.747 52.037 0.029 0.000 0.673 23 A CB 0.169 19.185 19.000 0.025 0.000 0.830 23 A HN 0.793 nan 8.150 nan 0.000 0.453 24 S N -2.960 112.758 115.700 0.031 0.000 5.084 24 S HA 0.326 4.795 4.470 -0.002 0.000 0.156 24 S C -0.307 174.314 174.600 0.036 0.000 1.073 24 S CA 0.233 58.450 58.200 0.029 0.000 1.336 24 S CB 0.561 63.776 63.200 0.026 0.000 1.919 24 S HN 0.382 nan 8.310 nan 0.000 0.624 25 E N 1.552 121.777 120.200 0.042 0.000 8.364 25 E HA -0.067 4.282 4.350 -0.002 0.000 0.471 25 E C -3.060 173.575 176.600 0.058 0.000 1.001 25 E CA 0.321 56.748 56.400 0.044 0.000 1.790 25 E CB -1.179 28.545 29.700 0.040 0.000 0.993 25 E HN 0.426 nan 8.360 nan 0.000 0.262 26 P HA 0.098 nan 4.420 nan 0.000 0.272 26 P C -0.470 176.882 177.300 0.086 0.000 1.223 26 P CA 0.063 63.212 63.100 0.081 0.000 0.784 26 P CB 0.439 32.188 31.700 0.081 0.000 0.923 27 T N 1.852 116.475 114.554 0.113 0.000 2.767 27 T HA 0.288 4.636 4.350 -0.002 0.000 0.288 27 T C 0.077 174.834 174.700 0.096 0.000 0.963 27 T CA -0.087 62.088 62.100 0.124 0.000 1.019 27 T CB 0.016 68.990 68.868 0.178 0.000 0.923 27 T HN 0.238 nan 8.240 nan 0.000 0.468 28 T N 3.677 118.259 114.554 0.047 0.000 2.743 28 T HA 0.390 4.739 4.350 -0.002 0.000 0.293 28 T C 0.112 174.717 174.700 -0.158 0.000 0.945 28 T CA -0.473 61.601 62.100 -0.043 0.000 1.030 28 T CB 0.426 69.273 68.868 -0.036 0.000 0.912 28 T HN 0.316 nan 8.240 nan 0.000 0.483 29 V N 4.500 124.172 119.914 -0.404 0.000 2.370 29 V HA 0.573 4.692 4.120 -0.002 0.000 0.279 29 V C 0.170 175.945 176.094 -0.532 0.000 1.029 29 V CA -0.823 61.071 62.300 -0.676 0.000 0.870 29 V CB 1.224 32.316 31.823 -1.219 0.000 0.984 29 V HN 1.028 nan 8.190 nan 0.000 0.451 30 S N 4.712 120.192 115.700 -0.367 0.000 2.526 30 S HA 0.932 5.401 4.470 -0.002 0.000 0.293 30 S C -1.057 173.460 174.600 -0.137 0.000 1.092 30 S CA -0.792 57.250 58.200 -0.263 0.000 0.980 30 S CB 1.905 64.973 63.200 -0.220 0.000 1.048 30 S HN 0.944 nan 8.310 nan 0.000 0.483 31 Y N -1.321 118.894 120.300 -0.141 0.000 2.624 31 Y HA 0.803 5.352 4.550 -0.003 0.000 0.334 31 Y C -1.218 174.620 175.900 -0.103 0.000 1.155 31 Y CA -1.040 56.994 58.100 -0.110 0.000 1.046 31 Y CB 1.280 39.674 38.460 -0.110 0.000 1.316 31 Y HN 0.799 nan 8.280 nan 0.000 0.457 32 E N 2.781 123.033 120.200 0.087 0.000 2.294 32 E HA 0.618 4.967 4.350 -0.002 0.000 0.272 32 E C -2.076 174.571 176.600 0.078 0.000 0.896 32 E CA -0.518 55.911 56.400 0.049 0.000 0.802 32 E CB 1.535 31.219 29.700 -0.027 0.000 1.267 32 E HN 0.755 nan 8.360 nan 0.000 0.406 33 I N 2.754 123.370 120.570 0.076 0.000 2.499 33 I HA 0.585 4.754 4.170 -0.002 0.000 0.288 33 I C -0.593 175.527 176.117 0.005 0.000 1.048 33 I CA -0.922 60.391 61.300 0.020 0.000 1.062 33 I CB 2.091 40.064 38.000 -0.045 0.000 1.238 33 I HN 0.510 nan 8.210 nan 0.000 0.426 34 A N 6.358 129.179 122.820 0.001 0.000 2.293 34 A HA 0.866 5.184 4.320 -0.002 0.000 0.312 34 A C -0.477 177.104 177.584 -0.005 0.000 1.309 34 A CA -0.280 51.756 52.037 -0.002 0.000 0.839 34 A CB 0.410 19.410 19.000 0.000 0.000 1.155 34 A HN 0.850 nan 8.150 nan 0.000 0.501 35 N N 0.017 118.712 118.700 -0.007 0.000 3.802 35 N HA 0.005 4.744 4.740 -0.002 0.000 0.249 35 N C -0.988 174.521 175.510 -0.002 0.000 1.265 35 N CA -0.698 52.348 53.050 -0.007 0.000 0.721 35 N CB 0.373 38.851 38.487 -0.016 0.000 1.595 35 N HN 0.460 nan 8.380 nan 0.000 0.364 36 S N 1.428 117.129 115.700 0.001 0.000 2.592 36 S HA 0.470 4.939 4.470 -0.002 0.000 0.271 36 S C -2.392 172.209 174.600 0.002 0.000 1.326 36 S CA -0.580 57.622 58.200 0.004 0.000 1.024 36 S CB 0.647 63.851 63.200 0.007 0.000 0.921 36 S HN 0.265 nan 8.310 nan 0.000 0.527 37 P HA 0.222 nan 4.420 nan 0.000 0.278 37 P C -0.553 176.750 177.300 0.004 0.000 1.238 37 P CA -0.335 62.766 63.100 0.003 0.000 0.794 37 P CB 0.159 31.861 31.700 0.003 0.000 0.955 38 N N -0.700 118.003 118.700 0.004 0.000 2.669 38 N HA -0.163 4.575 4.740 -0.002 0.000 0.266 38 N C -0.314 175.200 175.510 0.007 0.000 1.024 38 N CA 1.324 54.378 53.050 0.006 0.000 0.766 38 N CB -1.168 37.323 38.487 0.005 0.000 0.898 38 N HN 0.597 nan 8.380 nan 0.000 0.548 39 A N 0.007 122.831 122.820 0.007 0.000 2.552 39 A HA 0.735 5.053 4.320 -0.002 0.000 0.288 39 A C -0.786 176.803 177.584 0.008 0.000 1.193 39 A CA -0.656 51.386 52.037 0.009 0.000 0.713 39 A CB 1.726 20.731 19.000 0.009 0.000 1.305 39 A HN 0.165 nan 8.150 nan 0.000 0.424 40 E N 0.796 121.003 120.200 0.012 0.000 2.185 40 E HA 0.460 4.808 4.350 -0.002 0.000 0.261 40 E C -1.074 175.538 176.600 0.019 0.000 0.879 40 E CA -0.699 55.709 56.400 0.014 0.000 0.756 40 E CB 1.418 31.130 29.700 0.021 0.000 1.152 40 E HN 0.450 nan 8.360 nan 0.000 0.416 41 R N 1.391 121.897 120.500 0.010 0.000 2.670 41 R HA 0.420 4.758 4.340 -0.002 0.000 0.289 41 R C 0.102 176.428 176.300 0.044 0.000 0.965 41 R CA -0.938 55.180 56.100 0.029 0.000 0.899 41 R CB 1.760 32.063 30.300 0.005 0.000 1.173 41 R HN 0.587 nan 8.270 nan 0.000 0.456 42 G N 1.525 110.377 108.800 0.086 0.000 2.398 42 G HA2 0.244 4.203 3.960 -0.002 0.000 0.246 42 G HA3 0.244 4.203 3.960 -0.002 0.000 0.246 42 G C -1.032 173.877 174.900 0.016 0.000 1.289 42 G CA 0.042 45.172 45.100 0.050 0.000 0.869 42 G HN 0.392 nan 8.290 nan 0.000 0.543 43 F N 2.987 122.746 119.950 -0.318 0.000 2.553 43 F HA 0.531 5.056 4.527 -0.003 0.000 0.335 43 F C -0.304 175.411 175.800 -0.141 0.000 1.148 43 F CA -1.131 56.730 58.000 -0.232 0.000 0.963 43 F CB 1.019 39.926 39.000 -0.156 0.000 1.217 43 F HN 0.634 nan 8.300 nan 0.000 0.441 44 H N 4.644 123.717 119.070 0.007 0.000 2.980 44 H HA 0.566 5.121 4.556 -0.002 0.000 0.367 44 H C -0.979 174.331 175.328 -0.029 0.000 1.206 44 H CA -1.203 54.801 56.048 -0.073 0.000 1.126 44 H CB 2.310 31.983 29.762 -0.148 0.000 1.838 44 H HN 0.368 nan 8.280 nan 0.000 0.552 45 I N 2.776 123.417 120.570 0.118 0.000 2.297 45 I HA 0.121 4.289 4.170 -0.002 0.000 0.291 45 I C 0.173 176.405 176.117 0.191 0.000 1.033 45 I CA -0.101 61.271 61.300 0.120 0.000 1.253 45 I CB 0.163 38.204 38.000 0.068 0.000 1.396 45 I HN 0.451 nan 8.210 nan 0.000 0.476 46 H N 4.800 123.903 119.070 0.056 0.000 2.495 46 H HA 0.135 4.690 4.556 -0.002 0.000 0.350 46 H C 0.701 175.980 175.328 -0.082 0.000 1.202 46 H CA -0.412 55.680 56.048 0.072 0.000 1.322 46 H CB 1.974 31.807 29.762 0.119 0.000 1.544 46 H HN 0.630 nan 8.280 nan 0.000 0.565 47 E N 1.510 121.639 120.200 -0.118 0.000 2.077 47 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 47 E C -0.387 175.931 176.600 -0.469 0.000 0.989 47 E CA 1.080 57.227 56.400 -0.422 0.000 0.800 47 E CB 0.284 29.511 29.700 -0.789 0.000 0.746 47 E HN 0.218 nan 8.360 nan 0.000 0.452 48 F N -1.179 118.781 119.950 0.017 0.000 2.458 48 F HA 0.433 4.959 4.527 -0.002 0.000 0.330 48 F C 1.052 176.836 175.800 -0.027 0.000 1.082 48 F CA -0.962 57.027 58.000 -0.018 0.000 0.995 48 F CB 1.689 40.694 39.000 0.008 0.000 1.170 48 F HN -0.167 nan 8.300 nan 0.000 0.478 49 G N 0.471 109.374 108.800 0.173 0.000 3.678 49 G HA2 0.063 4.021 3.960 -0.002 0.000 0.287 49 G HA3 0.063 4.021 3.960 -0.002 0.000 0.287 49 G C -0.683 174.253 174.900 0.060 0.000 1.280 49 G CA -0.119 45.021 45.100 0.066 0.000 1.118 49 G HN 0.466 nan 8.290 nan 0.000 0.563 50 D N 0.947 121.405 120.400 0.097 0.000 2.412 50 D HA 0.454 5.093 4.640 -0.002 0.000 0.224 50 D C 0.614 176.937 176.300 0.038 0.000 1.093 50 D CA -0.633 53.392 54.000 0.042 0.000 0.850 50 D CB 1.468 42.268 40.800 0.000 0.000 1.046 50 D HN 0.045 nan 8.370 nan 0.000 0.507 51 A N 3.073 125.903 122.820 0.017 0.000 2.610 51 A HA 0.139 4.457 4.320 -0.002 0.000 0.286 51 A C 1.533 179.120 177.584 0.006 0.000 1.306 51 A CA -0.091 51.955 52.037 0.014 0.000 0.942 51 A CB -0.399 18.607 19.000 0.009 0.000 1.112 51 A HN 0.561 nan 8.150 nan 0.000 0.527 52 T N -2.427 112.127 114.554 0.000 0.000 2.995 52 T HA -0.059 4.289 4.350 -0.002 0.000 0.269 52 T C 0.803 175.503 174.700 0.000 0.000 1.091 52 T CA 1.368 63.465 62.100 -0.005 0.000 1.128 52 T CB -0.243 68.616 68.868 -0.015 0.000 0.891 52 T HN 0.377 nan 8.240 nan 0.000 0.492 53 N N 0.985 119.689 118.700 0.008 0.000 2.765 53 N HA 0.414 5.152 4.740 -0.002 0.000 0.277 53 N C 0.774 176.293 175.510 0.015 0.000 1.750 53 N CA 0.468 53.525 53.050 0.012 0.000 0.827 53 N CB 0.255 38.751 38.487 0.014 0.000 1.200 53 N HN 0.467 nan 8.380 nan 0.000 0.494 54 G N 0.886 109.692 108.800 0.009 0.000 2.614 54 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.303 54 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.303 54 G C 1.011 175.914 174.900 0.004 0.000 1.270 54 G CA 0.428 45.530 45.100 0.005 0.000 0.988 54 G HN 0.529 nan 8.290 nan 0.000 0.551 55 c N 0.569 119.165 118.600 -0.008 0.000 2.562 55 c HA 0.287 4.855 4.570 -0.002 0.000 0.266 55 c C 2.981 177.070 174.090 -0.001 0.000 1.382 55 c CA 1.042 57.353 56.329 -0.029 0.000 1.742 55 c CB -1.381 41.084 42.510 -0.074 0.000 1.812 55 c HN 1.018 nan 8.230 nan 0.000 0.559 56 V N 1.992 121.921 119.914 0.025 0.000 2.427 56 V HA -0.093 4.026 4.120 -0.002 0.000 0.248 56 V C 2.166 178.313 176.094 0.089 0.000 1.051 56 V CA 2.705 65.038 62.300 0.055 0.000 1.048 56 V CB -0.959 30.894 31.823 0.050 0.000 0.666 56 V HN 0.567 nan 8.190 nan 0.000 0.456 57 S N 0.636 116.382 115.700 0.077 0.000 2.607 57 S HA 0.319 4.788 4.470 -0.002 0.000 0.224 57 S C 1.784 176.497 174.600 0.187 0.000 0.969 57 S CA 0.670 58.934 58.200 0.106 0.000 0.927 57 S CB -0.222 63.011 63.200 0.055 0.000 0.772 57 S HN 1.091 nan 8.310 nan 0.000 0.533 58 A N 1.161 124.083 122.820 0.171 0.000 2.206 58 A HA 0.545 4.864 4.320 -0.002 0.000 0.211 58 A C 1.527 179.293 177.584 0.303 0.000 1.158 58 A CA 0.488 52.659 52.037 0.223 0.000 0.761 58 A CB -1.171 17.887 19.000 0.098 0.000 0.801 58 A HN 1.443 nan 8.150 nan 0.000 0.473 59 G N -0.726 108.263 108.800 0.314 0.000 2.693 59 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.226 59 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.226 59 G C -2.579 172.459 174.900 0.230 0.000 1.354 59 G CA -0.255 44.993 45.100 0.246 0.000 0.873 59 G HN 0.416 nan 8.290 nan 0.000 0.562 60 P HA 0.301 nan 4.420 nan 0.000 0.312 60 P C -0.075 177.008 177.300 -0.362 0.000 1.308 60 P CA -0.399 62.592 63.100 -0.182 0.000 0.743 60 P CB 0.316 31.897 31.700 -0.197 0.000 1.364 61 H N -1.775 116.955 119.070 -0.567 0.000 2.615 61 H HA 0.163 4.717 4.556 -0.003 0.000 0.363 61 H C -0.165 174.959 175.328 -0.340 0.000 1.148 61 H CA -0.698 55.016 56.048 -0.556 0.000 1.401 61 H CB 0.136 29.600 29.762 -0.496 0.000 1.461 61 H HN 0.248 nan 8.280 nan 0.000 0.588 62 F N 2.693 122.519 119.950 -0.207 0.000 2.541 62 F HA 0.016 4.542 4.527 -0.002 0.000 0.378 62 F C 0.211 175.908 175.800 -0.171 0.000 1.068 62 F CA -0.106 57.776 58.000 -0.197 0.000 1.199 62 F CB -0.151 38.771 39.000 -0.130 0.000 1.091 62 F HN 0.521 nan 8.300 nan 0.000 0.555 63 N N 7.770 126.170 118.700 -0.499 0.000 2.687 63 N HA 0.225 4.963 4.740 -0.002 0.000 0.275 63 N C -2.065 173.150 175.510 -0.491 0.000 1.789 63 N CA -1.206 51.584 53.050 -0.434 0.000 0.806 63 N CB 0.726 39.021 38.487 -0.320 0.000 1.256 63 N HN 0.282 nan 8.380 nan 0.000 0.500 64 P HA -0.074 nan 4.420 nan 0.000 0.222 64 P C 0.323 177.305 177.300 -0.530 0.000 1.147 64 P CA 0.926 63.586 63.100 -0.732 0.000 0.790 64 P CB -0.085 31.001 31.700 -1.023 0.000 0.780 65 F N -0.886 118.932 119.950 -0.221 0.000 2.692 65 F HA 0.326 4.853 4.527 -0.001 0.000 0.303 65 F C 0.852 176.604 175.800 -0.080 0.000 1.114 65 F CA -0.475 57.451 58.000 -0.122 0.000 1.361 65 F CB -0.383 38.558 39.000 -0.098 0.000 1.063 65 F HN -0.253 nan 8.300 nan 0.000 0.550 66 K N 1.757 122.183 120.400 0.044 0.000 3.619 66 K HA -0.190 4.128 4.320 -0.002 0.000 0.275 66 K C -0.764 175.880 176.600 0.073 0.000 0.993 66 K CA 0.254 56.565 56.287 0.039 0.000 0.787 66 K CB -1.105 31.408 32.500 0.022 0.000 1.431 66 K HN 0.309 nan 8.250 nan 0.000 0.451 67 K N -0.334 120.136 120.400 0.117 0.000 2.346 67 K HA 0.527 4.845 4.320 -0.002 0.000 0.238 67 K C 0.196 176.869 176.600 0.122 0.000 1.039 67 K CA -0.466 55.874 56.287 0.088 0.000 0.861 67 K CB 1.297 33.826 32.500 0.048 0.000 1.278 67 K HN 0.358 nan 8.250 nan 0.000 0.460 68 T N -1.874 112.668 114.554 -0.020 0.000 2.918 68 T HA 0.135 4.484 4.350 -0.002 0.000 0.283 68 T C 0.144 174.559 174.700 -0.475 0.000 1.001 68 T CA -0.533 61.514 62.100 -0.088 0.000 1.041 68 T CB 0.709 69.550 68.868 -0.045 0.000 1.028 68 T HN 0.564 nan 8.240 nan 0.000 0.511 69 H N -0.185 118.533 119.070 -0.587 0.000 2.928 69 H HA 0.505 5.060 4.556 -0.002 0.000 0.338 69 H C 0.527 175.646 175.328 -0.349 0.000 1.047 69 H CA 1.471 57.093 56.048 -0.711 0.000 1.435 69 H CB -0.188 29.432 29.762 -0.236 0.000 1.428 69 H HN 1.028 nan 8.280 nan 0.000 0.590 70 G N 1.911 110.126 108.800 -0.976 0.000 2.815 70 G HA2 0.601 4.560 3.960 -0.002 0.000 0.305 70 G HA3 0.601 4.560 3.960 -0.002 0.000 0.305 70 G C -1.430 173.196 174.900 -0.457 0.000 1.277 70 G CA -0.414 44.387 45.100 -0.498 0.000 0.795 70 G HN 0.868 nan 8.290 nan 0.000 0.528 71 A N -0.005 122.680 122.820 -0.225 0.000 2.303 71 A HA 0.743 5.061 4.320 -0.002 0.000 0.317 71 A C -1.172 176.328 177.584 -0.140 0.000 1.149 71 A CA -1.273 50.680 52.037 -0.141 0.000 0.822 71 A CB 1.128 20.081 19.000 -0.078 0.000 1.131 71 A HN 0.297 nan 8.150 nan 0.000 0.493 72 P HA -0.198 nan 4.420 nan 0.000 0.218 72 P C 1.190 178.433 177.300 -0.095 0.000 1.150 72 P CA 2.359 65.386 63.100 -0.121 0.000 0.841 72 P CB -0.156 31.436 31.700 -0.180 0.000 0.784 73 T N -5.773 108.730 114.554 -0.085 0.000 3.107 73 T HA 0.109 4.457 4.350 -0.002 0.000 0.249 73 T C 0.386 175.049 174.700 -0.063 0.000 1.096 73 T CA -0.278 61.784 62.100 -0.063 0.000 1.012 73 T CB -0.371 68.466 68.868 -0.050 0.000 0.977 73 T HN -0.035 nan 8.240 nan 0.000 0.527 74 D N 1.480 121.832 120.400 -0.081 0.000 2.294 74 D HA 0.222 4.860 4.640 -0.002 0.000 0.250 74 D C 1.083 177.330 176.300 -0.088 0.000 1.058 74 D CA -0.679 53.272 54.000 -0.082 0.000 0.950 74 D CB 1.346 42.084 40.800 -0.103 0.000 1.158 74 D HN 0.090 nan 8.370 nan 0.000 0.453 75 E N 0.131 120.281 120.200 -0.082 0.000 2.072 75 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 75 E C -0.096 176.443 176.600 -0.102 0.000 0.982 75 E CA 0.719 57.067 56.400 -0.087 0.000 0.803 75 E CB 0.391 30.046 29.700 -0.075 0.000 0.755 75 E HN 0.138 nan 8.360 nan 0.000 0.453 76 V N 3.149 123.001 119.914 -0.102 0.000 2.348 76 V HA 0.290 4.409 4.120 -0.002 0.000 0.270 76 V C -0.038 175.958 176.094 -0.163 0.000 1.037 76 V CA -0.093 62.139 62.300 -0.112 0.000 0.872 76 V CB 0.520 32.288 31.823 -0.093 0.000 1.002 76 V HN 0.279 nan 8.190 nan 0.000 0.464 77 R N 2.242 122.641 120.500 -0.170 0.000 2.765 77 R HA 0.481 4.819 4.340 -0.002 0.000 0.277 77 R C -1.200 175.019 176.300 -0.135 0.000 1.028 77 R CA -1.055 54.884 56.100 -0.267 0.000 0.860 77 R CB 1.126 31.285 30.300 -0.235 0.000 1.270 77 R HN 0.609 nan 8.270 nan 0.000 0.484 78 H N -0.169 118.839 119.070 -0.104 0.000 2.607 78 H HA 0.102 4.657 4.556 -0.002 0.000 0.367 78 H C 1.379 176.680 175.328 -0.046 0.000 1.181 78 H CA -0.235 55.777 56.048 -0.061 0.000 1.402 78 H CB 1.978 31.720 29.762 -0.033 0.000 1.474 78 H HN 0.501 nan 8.280 nan 0.000 0.596 79 V N 1.675 121.653 119.914 0.107 0.000 2.407 79 V HA -0.106 4.012 4.120 -0.002 0.000 0.248 79 V C 1.850 178.033 176.094 0.148 0.000 1.055 79 V CA 2.191 64.562 62.300 0.119 0.000 1.049 79 V CB -0.900 31.007 31.823 0.141 0.000 0.662 79 V HN 0.913 nan 8.190 nan 0.000 0.455 80 G N -0.040 108.853 108.800 0.156 0.000 2.956 80 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.207 80 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.207 80 G C 0.100 175.013 174.900 0.021 0.000 1.162 80 G CA 0.228 45.398 45.100 0.116 0.000 0.796 80 G HN 0.575 nan 8.290 nan 0.000 0.527 81 D N 0.792 121.197 120.400 0.008 0.000 2.374 81 D HA 0.264 4.903 4.640 -0.002 0.000 0.240 81 D C 1.119 177.431 176.300 0.020 0.000 1.229 81 D CA 0.118 54.089 54.000 -0.047 0.000 0.895 81 D CB 1.086 41.738 40.800 -0.247 0.000 1.046 81 D HN 0.181 nan 8.370 nan 0.000 0.498 82 M N 0.849 120.517 119.600 0.114 0.000 2.405 82 M HA 0.246 4.724 4.480 -0.002 0.000 0.292 82 M C 1.077 177.404 176.300 0.044 0.000 1.111 82 M CA -0.325 54.993 55.300 0.031 0.000 0.979 82 M CB 0.675 33.328 32.600 0.089 0.000 1.426 82 M HN 0.469 nan 8.290 nan 0.000 0.509 83 G N 1.735 110.618 108.800 0.138 0.000 2.542 83 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.235 83 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.235 83 G C -0.727 174.269 174.900 0.160 0.000 1.286 83 G CA -0.766 44.403 45.100 0.115 0.000 0.904 83 G HN 0.426 nan 8.290 nan 0.000 0.577 84 N N -0.039 118.716 118.700 0.091 0.000 2.430 84 N HA 0.607 5.346 4.740 -0.002 0.000 0.298 84 N C 0.193 175.712 175.510 0.014 0.000 1.130 84 N CA 0.250 53.341 53.050 0.067 0.000 0.894 84 N CB 2.079 40.598 38.487 0.053 0.000 1.209 84 N HN 1.177 nan 8.380 nan 0.000 0.503 85 V N -1.187 118.687 119.914 -0.067 0.000 2.732 85 V HA 0.543 4.661 4.120 -0.002 0.000 0.310 85 V C 0.075 176.145 176.094 -0.040 0.000 1.053 85 V CA -0.818 61.410 62.300 -0.121 0.000 0.957 85 V CB 1.519 33.078 31.823 -0.440 0.000 1.018 85 V HN 0.412 nan 8.190 nan 0.000 0.452 86 K N 2.440 122.849 120.400 0.016 0.000 2.211 86 K HA 0.526 4.844 4.320 -0.002 0.000 0.275 86 K C 0.113 176.725 176.600 0.020 0.000 1.024 86 K CA -0.221 56.078 56.287 0.021 0.000 0.887 86 K CB 1.613 34.133 32.500 0.034 0.000 1.084 86 K HN 1.056 nan 8.250 nan 0.000 0.463 87 T N -0.395 114.164 114.554 0.007 0.000 2.875 87 T HA 0.199 4.548 4.350 -0.002 0.000 0.284 87 T C 0.095 174.800 174.700 0.008 0.000 0.995 87 T CA -1.011 61.092 62.100 0.006 0.000 1.060 87 T CB 1.147 70.013 68.868 -0.003 0.000 0.967 87 T HN 0.584 nan 8.240 nan 0.000 0.476 88 D N 1.726 122.131 120.400 0.007 0.000 2.469 88 D HA 0.158 4.796 4.640 -0.002 0.000 0.278 88 D C 0.969 177.270 176.300 0.002 0.000 1.231 88 D CA -0.606 53.397 54.000 0.004 0.000 1.075 88 D CB 0.198 40.999 40.800 0.002 0.000 1.121 88 D HN 0.574 nan 8.370 nan 0.000 0.571 89 E N -0.891 119.310 120.200 0.001 0.000 2.267 89 E HA -0.110 4.239 4.350 -0.002 0.000 0.197 89 E C 0.791 177.391 176.600 0.000 0.000 0.998 89 E CA 1.038 57.438 56.400 0.001 0.000 0.830 89 E CB -0.329 29.371 29.700 -0.000 0.000 0.751 89 E HN 0.341 nan 8.360 nan 0.000 0.491 90 N N -0.554 118.145 118.700 -0.001 0.000 2.205 90 N HA 0.117 4.856 4.740 -0.002 0.000 0.201 90 N C 0.702 176.211 175.510 -0.001 0.000 1.128 90 N CA 0.734 53.783 53.050 -0.001 0.000 0.867 90 N CB 1.463 39.948 38.487 -0.003 0.000 0.996 90 N HN 0.286 nan 8.380 nan 0.000 0.503 91 G N 0.521 109.320 108.800 -0.001 0.000 2.143 91 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.249 91 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.249 91 G C -0.100 174.798 174.900 -0.003 0.000 0.981 91 G CA 0.110 45.209 45.100 -0.002 0.000 0.665 91 G HN 0.171 nan 8.290 nan 0.000 0.528 92 V N 0.553 120.467 119.914 -0.000 0.000 2.481 92 V HA 0.788 4.907 4.120 -0.002 0.000 0.286 92 V C 0.585 176.688 176.094 0.014 0.000 1.042 92 V CA -0.052 62.250 62.300 0.003 0.000 0.928 92 V CB 1.708 33.530 31.823 -0.001 0.000 0.986 92 V HN 1.239 nan 8.190 nan 0.000 0.462 93 A N 4.914 127.754 122.820 0.034 0.000 2.311 93 A HA 0.770 5.089 4.320 -0.002 0.000 0.306 93 A C -0.460 177.236 177.584 0.186 0.000 1.189 93 A CA -0.646 51.451 52.037 0.100 0.000 0.791 93 A CB 0.783 19.799 19.000 0.028 0.000 1.172 93 A HN 0.778 nan 8.150 nan 0.000 0.481 94 K N 2.467 122.903 120.400 0.060 0.000 2.507 94 K HA 0.668 4.987 4.320 -0.002 0.000 0.251 94 K C -0.111 176.220 176.600 -0.449 0.000 0.943 94 K CA 0.008 56.154 56.287 -0.236 0.000 0.794 94 K CB 1.838 34.250 32.500 -0.146 0.000 1.188 94 K HN 1.198 nan 8.250 nan 0.000 0.428 95 G N 0.886 109.023 108.800 -1.105 0.000 2.427 95 G HA2 0.465 4.423 3.960 -0.002 0.000 0.306 95 G HA3 0.465 4.423 3.960 -0.002 0.000 0.306 95 G C -1.657 172.795 174.900 -0.748 0.000 1.280 95 G CA -0.707 43.959 45.100 -0.723 0.000 0.837 95 G HN 0.538 nan 8.290 nan 0.000 0.482 96 S N -1.246 114.308 115.700 -0.244 0.000 2.570 96 S HA 0.872 5.340 4.470 -0.002 0.000 0.270 96 S C -1.313 173.368 174.600 0.135 0.000 1.149 96 S CA -0.569 57.547 58.200 -0.140 0.000 0.837 96 S CB 1.926 65.031 63.200 -0.159 0.000 1.124 96 S HN 1.881 nan 8.310 nan 0.000 0.465 97 F N -1.234 118.768 119.950 0.086 0.000 2.741 97 F HA 0.763 5.288 4.527 -0.003 0.000 0.311 97 F C -1.542 174.307 175.800 0.082 0.000 1.149 97 F CA -1.178 56.875 58.000 0.089 0.000 0.930 97 F CB 0.873 39.953 39.000 0.133 0.000 1.312 97 F HN 0.429 nan 8.300 nan 0.000 0.450 98 K N 1.261 121.897 120.400 0.392 0.000 2.138 98 K HA 0.453 4.771 4.320 -0.002 0.000 0.263 98 K C -1.543 175.275 176.600 0.364 0.000 0.965 98 K CA -0.671 55.773 56.287 0.261 0.000 0.868 98 K CB 1.288 33.880 32.500 0.153 0.000 1.083 98 K HN 0.751 nan 8.250 nan 0.000 0.443 99 D N 0.620 121.194 120.400 0.290 0.000 2.934 99 D HA 0.178 4.817 4.640 -0.002 0.000 0.230 99 D C -0.466 175.938 176.300 0.173 0.000 1.204 99 D CA -0.367 53.794 54.000 0.267 0.000 0.873 99 D CB 2.040 43.065 40.800 0.375 0.000 1.645 99 D HN 0.420 nan 8.370 nan 0.000 0.502 100 S N 2.333 118.107 115.700 0.124 0.000 2.540 100 S HA 0.154 4.623 4.470 -0.002 0.000 0.218 100 S C 1.616 176.272 174.600 0.093 0.000 0.977 100 S CA -0.291 57.965 58.200 0.093 0.000 0.918 100 S CB 0.527 63.761 63.200 0.057 0.000 0.806 100 S HN 0.510 nan 8.310 nan 0.000 0.496 101 L N 0.658 121.948 121.223 0.111 0.000 2.357 101 L HA 0.358 4.697 4.340 -0.002 0.000 0.211 101 L C 0.145 177.123 176.870 0.180 0.000 1.075 101 L CA 0.480 55.397 54.840 0.128 0.000 0.830 101 L CB 0.054 42.174 42.059 0.101 0.000 0.996 101 L HN 0.234 nan 8.230 nan 0.000 0.467 102 I N 1.371 122.054 120.570 0.189 0.000 2.452 102 I HA 0.009 4.178 4.170 -0.002 0.000 0.287 102 I C -0.062 176.148 176.117 0.156 0.000 1.079 102 I CA 0.593 62.012 61.300 0.198 0.000 1.387 102 I CB 0.356 38.502 38.000 0.243 0.000 1.404 102 I HN 0.058 nan 8.210 nan 0.000 0.522 103 K N 5.586 126.059 120.400 0.121 0.000 2.385 103 K HA 0.430 4.748 4.320 -0.002 0.000 0.248 103 K C -0.282 176.323 176.600 0.009 0.000 0.955 103 K CA -0.907 55.428 56.287 0.079 0.000 0.816 103 K CB 2.382 34.937 32.500 0.091 0.000 1.250 103 K HN 0.270 nan 8.250 nan 0.000 0.434 104 L N 1.278 122.503 121.223 0.003 0.000 2.556 104 L HA 0.325 4.664 4.340 -0.002 0.000 0.226 104 L C 0.145 177.004 176.870 -0.017 0.000 1.089 104 L CA 0.632 55.447 54.840 -0.040 0.000 0.864 104 L CB 0.220 42.269 42.059 -0.017 0.000 1.067 104 L HN 0.529 nan 8.230 nan 0.000 0.477 105 I N -0.859 119.718 120.570 0.011 0.000 2.441 105 I HA 0.615 4.784 4.170 -0.002 0.000 0.295 105 I C 0.654 176.787 176.117 0.027 0.000 0.994 105 I CA -0.283 61.026 61.300 0.016 0.000 1.144 105 I CB 1.363 39.377 38.000 0.023 0.000 1.314 105 I HN 0.170 nan 8.210 nan 0.000 0.445 106 G N 6.271 115.083 108.800 0.020 0.000 2.549 106 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.404 106 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.404 106 G C -2.356 172.559 174.900 0.026 0.000 1.292 106 G CA -0.539 44.578 45.100 0.028 0.000 0.935 106 G HN 0.425 nan 8.290 nan 0.000 0.512 107 P HA -0.021 nan 4.420 nan 0.000 0.218 107 P C 1.630 178.953 177.300 0.040 0.000 1.149 107 P CA 2.573 65.686 63.100 0.021 0.000 0.817 107 P CB -0.250 31.454 31.700 0.007 0.000 0.785 108 T N -4.381 110.209 114.554 0.060 0.000 3.206 108 T HA 0.178 4.527 4.350 -0.002 0.000 0.253 108 T C 0.766 175.589 174.700 0.205 0.000 1.042 108 T CA -0.406 61.787 62.100 0.155 0.000 0.931 108 T CB -0.779 68.109 68.868 0.034 0.000 1.029 108 T HN -0.061 nan 8.240 nan 0.000 0.564 109 S N 1.450 117.188 115.700 0.063 0.000 2.561 109 S HA 0.055 4.523 4.470 -0.002 0.000 0.294 109 S C 1.474 175.971 174.600 -0.171 0.000 1.294 109 S CA 0.039 58.222 58.200 -0.029 0.000 1.055 109 S CB 0.385 63.552 63.200 -0.056 0.000 0.819 109 S HN 0.574 nan 8.310 nan 0.000 0.503 110 V N 3.724 123.501 119.914 -0.228 0.000 3.649 110 V HA 0.285 4.403 4.120 -0.002 0.000 0.275 110 V C 0.619 176.496 176.094 -0.362 0.000 1.281 110 V CA -0.140 61.922 62.300 -0.396 0.000 1.143 110 V CB -0.484 31.101 31.823 -0.397 0.000 0.892 110 V HN 0.560 nan 8.190 nan 0.000 0.441 111 V N 3.062 122.817 119.914 -0.265 0.000 2.584 111 V HA 0.407 4.526 4.120 -0.002 0.000 0.303 111 V C 1.704 177.693 176.094 -0.174 0.000 1.035 111 V CA 1.610 63.789 62.300 -0.202 0.000 1.172 111 V CB -0.439 31.306 31.823 -0.130 0.000 0.896 111 V HN 0.968 nan 8.190 nan 0.000 0.486 112 G N 4.148 112.863 108.800 -0.141 0.000 2.175 112 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.244 112 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.244 112 G C 0.343 175.184 174.900 -0.097 0.000 0.982 112 G CA 0.275 45.317 45.100 -0.097 0.000 0.641 112 G HN 0.629 nan 8.290 nan 0.000 0.527 113 R N -0.187 120.213 120.500 -0.166 0.000 2.730 113 R HA 0.763 5.101 4.340 -0.002 0.000 0.228 113 R C -0.182 176.062 176.300 -0.093 0.000 1.312 113 R CA -0.241 55.759 56.100 -0.166 0.000 1.093 113 R CB 0.805 30.888 30.300 -0.361 0.000 1.583 113 R HN 0.162 nan 8.270 nan 0.000 0.535 114 S N -0.034 115.637 115.700 -0.047 0.000 2.532 114 S HA 0.394 4.862 4.470 -0.002 0.000 0.301 114 S C -0.844 173.767 174.600 0.018 0.000 1.083 114 S CA -0.771 57.429 58.200 -0.001 0.000 1.025 114 S CB 2.123 65.339 63.200 0.027 0.000 1.056 114 S HN 0.196 nan 8.310 nan 0.000 0.494 115 V N 3.128 123.057 119.914 0.025 0.000 2.427 115 V HA 0.513 4.631 4.120 -0.002 0.000 0.286 115 V C -0.395 175.688 176.094 -0.019 0.000 1.034 115 V CA -0.455 61.861 62.300 0.027 0.000 0.893 115 V CB 1.473 33.349 31.823 0.089 0.000 0.982 115 V HN 0.663 nan 8.190 nan 0.000 0.452 116 V N 5.984 125.860 119.914 -0.064 0.000 2.604 116 V HA 0.545 4.664 4.120 -0.002 0.000 0.305 116 V C -0.463 175.546 176.094 -0.142 0.000 1.043 116 V CA -0.668 61.516 62.300 -0.193 0.000 0.888 116 V CB 2.004 33.534 31.823 -0.490 0.000 0.995 116 V HN 0.753 nan 8.190 nan 0.000 0.429 117 I N 3.725 124.211 120.570 -0.139 0.000 2.377 117 I HA 0.519 4.687 4.170 -0.002 0.000 0.293 117 I C 0.008 175.993 176.117 -0.219 0.000 0.987 117 I CA 0.313 61.586 61.300 -0.045 0.000 1.185 117 I CB 1.050 39.058 38.000 0.014 0.000 1.341 117 I HN 0.642 nan 8.210 nan 0.000 0.455 118 H N 5.247 124.309 119.070 -0.014 0.000 2.523 118 H HA 0.477 5.031 4.556 -0.003 0.000 0.345 118 H C 0.464 175.796 175.328 0.007 0.000 1.261 118 H CA -0.075 55.976 56.048 0.006 0.000 1.343 118 H CB 1.682 31.463 29.762 0.032 0.000 1.650 118 H HN 0.751 nan 8.280 nan 0.000 0.591 119 A N 1.192 124.121 122.820 0.181 0.000 2.072 119 A HA 0.181 4.499 4.320 -0.002 0.000 0.216 119 A C 1.270 178.907 177.584 0.088 0.000 1.156 119 A CA 1.003 53.098 52.037 0.097 0.000 0.701 119 A CB -0.089 18.955 19.000 0.074 0.000 0.816 119 A HN 0.661 nan 8.150 nan 0.000 0.458 120 G N -1.410 107.457 108.800 0.110 0.000 3.108 120 G HA2 0.491 4.449 3.960 -0.002 0.000 0.268 120 G HA3 0.491 4.449 3.960 -0.002 0.000 0.268 120 G C -0.779 174.158 174.900 0.062 0.000 1.361 120 G CA -0.478 44.661 45.100 0.065 0.000 1.047 120 G HN 0.305 nan 8.290 nan 0.000 0.540 121 Q N -0.112 119.713 119.800 0.041 0.000 2.243 121 Q HA 0.292 4.631 4.340 -0.002 0.000 0.252 121 Q C -1.151 174.878 176.000 0.048 0.000 0.909 121 Q CA -0.603 55.227 55.803 0.044 0.000 0.922 121 Q CB 1.365 30.124 28.738 0.035 0.000 1.215 121 Q HN 0.385 nan 8.270 nan 0.000 0.427 122 D N 2.391 122.842 120.400 0.084 0.000 2.317 122 D HA -0.013 4.626 4.640 -0.002 0.000 0.252 122 D C 0.112 176.472 176.300 0.100 0.000 1.174 122 D CA -0.240 53.834 54.000 0.123 0.000 0.866 122 D CB 1.184 42.143 40.800 0.264 0.000 1.127 122 D HN 0.704 nan 8.370 nan 0.000 0.467 123 D N 3.797 124.238 120.400 0.067 0.000 2.348 123 D HA -0.114 4.525 4.640 -0.002 0.000 0.216 123 D C 1.333 177.686 176.300 0.088 0.000 0.970 123 D CA 0.219 54.254 54.000 0.058 0.000 0.889 123 D CB -0.310 40.506 40.800 0.027 0.000 0.912 123 D HN 0.557 nan 8.370 nan 0.000 0.524 124 L N -2.091 119.233 121.223 0.169 0.000 4.800 124 L HA -0.184 4.154 4.340 -0.002 0.000 0.412 124 L C 1.264 178.216 176.870 0.136 0.000 1.063 124 L CA 0.140 55.074 54.840 0.157 0.000 1.114 124 L CB -1.954 40.141 42.059 0.060 0.000 2.089 124 L HN 0.414 nan 8.230 nan 0.000 0.686 125 G N -0.116 108.805 108.800 0.203 0.000 2.137 125 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.237 125 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.237 125 G C 0.369 175.296 174.900 0.044 0.000 1.002 125 G CA 0.611 45.791 45.100 0.133 0.000 0.702 125 G HN 0.420 nan 8.290 nan 0.000 0.515 126 K N 0.175 120.597 120.400 0.037 0.000 2.440 126 K HA 0.422 4.740 4.320 -0.002 0.000 0.206 126 K C 1.587 178.194 176.600 0.011 0.000 1.025 126 K CA 0.427 56.724 56.287 0.016 0.000 1.135 126 K CB 0.409 32.916 32.500 0.012 0.000 0.856 126 K HN 0.449 nan 8.250 nan 0.000 0.502 127 G N -0.213 108.595 108.800 0.012 0.000 2.547 127 G HA2 0.028 3.986 3.960 -0.002 0.000 0.291 127 G HA3 0.028 3.986 3.960 -0.002 0.000 0.291 127 G C -0.160 174.740 174.900 0.000 0.000 1.211 127 G CA -0.407 44.695 45.100 0.004 0.000 0.950 127 G HN 0.064 nan 8.290 nan 0.000 0.504 128 D N -1.287 119.111 120.400 -0.002 0.000 2.369 128 D HA 0.150 4.789 4.640 -0.002 0.000 0.211 128 D C 1.055 177.352 176.300 -0.005 0.000 1.077 128 D CA 0.306 54.304 54.000 -0.003 0.000 0.842 128 D CB 0.723 41.522 40.800 -0.003 0.000 0.947 128 D HN 0.290 nan 8.370 nan 0.000 0.509 129 T N -0.532 114.018 114.554 -0.007 0.000 2.944 129 T HA 0.141 4.489 4.350 -0.002 0.000 0.284 129 T C 1.249 175.943 174.700 -0.011 0.000 1.010 129 T CA -0.579 61.516 62.100 -0.009 0.000 1.025 129 T CB 1.779 70.640 68.868 -0.013 0.000 1.079 129 T HN 0.042 nan 8.240 nan 0.000 0.516 130 E N 1.247 121.440 120.200 -0.011 0.000 2.204 130 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 130 E C 1.476 178.064 176.600 -0.021 0.000 0.989 130 E CA 1.267 57.660 56.400 -0.011 0.000 0.824 130 E CB -0.066 29.629 29.700 -0.009 0.000 0.756 130 E HN 0.657 nan 8.360 nan 0.000 0.477 131 E N 1.007 121.190 120.200 -0.030 0.000 2.204 131 E HA -0.137 4.211 4.350 -0.002 0.000 0.194 131 E C 1.943 178.499 176.600 -0.072 0.000 0.989 131 E CA 1.234 57.603 56.400 -0.051 0.000 0.824 131 E CB -0.321 29.351 29.700 -0.047 0.000 0.756 131 E HN 0.255 nan 8.360 nan 0.000 0.477 132 S N -0.593 115.079 115.700 -0.047 0.000 2.368 132 S HA -0.060 4.409 4.470 -0.002 0.000 0.224 132 S C 1.796 176.380 174.600 -0.026 0.000 1.029 132 S CA 0.979 59.151 58.200 -0.047 0.000 0.988 132 S CB -0.258 62.934 63.200 -0.014 0.000 0.838 132 S HN 0.402 nan 8.310 nan 0.000 0.462 133 L N 0.432 121.655 121.223 0.001 0.000 2.362 133 L HA -0.003 4.335 4.340 -0.002 0.000 0.219 133 L C 2.465 179.379 176.870 0.073 0.000 1.134 133 L CA 0.908 55.769 54.840 0.036 0.000 0.807 133 L CB -0.340 41.730 42.059 0.018 0.000 0.927 133 L HN 0.322 nan 8.230 nan 0.000 0.447 134 K N -0.398 120.005 120.400 0.005 0.000 2.121 134 K HA 0.030 4.348 4.320 -0.002 0.000 0.203 134 K C 1.682 178.182 176.600 -0.166 0.000 1.041 134 K CA 1.641 57.919 56.287 -0.016 0.000 0.969 134 K CB 0.167 32.613 32.500 -0.091 0.000 0.799 134 K HN 0.304 nan 8.250 nan 0.000 0.456 135 T N -3.664 110.683 114.554 -0.346 0.000 3.087 135 T HA 0.246 4.594 4.350 -0.002 0.000 0.283 135 T C 1.082 175.300 174.700 -0.804 0.000 0.956 135 T CA 0.385 62.114 62.100 -0.619 0.000 0.894 135 T CB 0.971 69.597 68.868 -0.403 0.000 1.160 135 T HN 0.333 nan 8.240 nan 0.000 0.532 136 G N 2.518 110.881 108.800 -0.729 0.000 2.155 136 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.257 136 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.257 136 G C 0.398 175.189 174.900 -0.181 0.000 0.983 136 G CA 0.182 45.022 45.100 -0.434 0.000 0.676 136 G HN 0.721 nan 8.290 nan 0.000 0.528 137 N N -1.669 116.924 118.700 -0.178 0.000 2.727 137 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 137 N C 1.462 176.919 175.510 -0.087 0.000 1.048 137 N CA 1.386 54.374 53.050 -0.104 0.000 0.714 137 N CB -1.134 37.318 38.487 -0.057 0.000 0.959 137 N HN 1.506 nan 8.380 nan 0.000 0.544 138 A N -0.168 122.563 122.820 -0.147 0.000 2.209 138 A HA 0.387 4.705 4.320 -0.002 0.000 0.212 138 A C 1.496 179.020 177.584 -0.100 0.000 1.158 138 A CA 1.698 53.632 52.037 -0.171 0.000 0.742 138 A CB -0.168 18.619 19.000 -0.356 0.000 0.790 138 A HN 1.215 nan 8.150 nan 0.000 0.472 139 G N -0.947 107.829 108.800 -0.041 0.000 2.681 139 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.220 139 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.220 139 G C -2.573 172.467 174.900 0.234 0.000 1.353 139 G CA -0.415 44.732 45.100 0.079 0.000 0.872 139 G HN 0.371 nan 8.290 nan 0.000 0.557 140 P HA 0.342 nan 4.420 nan 0.000 0.273 140 P C -0.193 177.235 177.300 0.213 0.000 1.258 140 P CA 0.110 63.311 63.100 0.169 0.000 0.802 140 P CB 0.145 31.898 31.700 0.087 0.000 1.040 141 R N 0.509 121.041 120.500 0.053 0.000 2.415 141 R HA 0.292 4.631 4.340 -0.002 0.000 0.292 141 R C -1.881 174.375 176.300 -0.074 0.000 1.295 141 R CA -1.315 54.719 56.100 -0.110 0.000 1.137 141 R CB 0.832 31.021 30.300 -0.184 0.000 1.135 141 R HN 0.346 nan 8.270 nan 0.000 0.560 142 P HA -0.032 nan 4.420 nan 0.000 0.220 142 P C -0.188 177.087 177.300 -0.042 0.000 1.152 142 P CA 0.809 63.888 63.100 -0.035 0.000 0.812 142 P CB 0.504 32.191 31.700 -0.021 0.000 0.792 143 A N -1.012 121.770 122.820 -0.064 0.000 2.549 143 A HA 0.659 4.977 4.320 -0.002 0.000 0.297 143 A C -0.651 176.896 177.584 -0.061 0.000 1.061 143 A CA -0.328 51.683 52.037 -0.044 0.000 0.690 143 A CB 1.017 20.005 19.000 -0.019 0.000 1.287 143 A HN 0.314 nan 8.150 nan 0.000 0.402 144 c N -0.804 117.773 118.600 -0.038 0.000 3.320 144 c HA 1.060 5.629 4.570 -0.002 0.000 0.335 144 c C 0.049 174.139 174.090 -0.000 0.000 1.430 144 c CA -0.176 56.130 56.329 -0.038 0.000 1.271 144 c CB 1.221 43.686 42.510 -0.075 0.000 1.609 144 c HN 2.455 nan 8.230 nan 0.000 0.457 145 G N -0.100 108.708 108.800 0.013 0.000 2.655 145 G HA2 0.593 4.552 3.960 -0.002 0.000 0.296 145 G HA3 0.593 4.552 3.960 -0.002 0.000 0.296 145 G C -1.433 173.485 174.900 0.029 0.000 1.485 145 G CA -0.372 44.744 45.100 0.028 0.000 0.869 145 G HN 1.385 nan 8.290 nan 0.000 0.540 146 V N 1.634 121.561 119.914 0.021 0.000 2.715 146 V HA 0.275 4.394 4.120 -0.002 0.000 0.299 146 V C 0.784 176.882 176.094 0.006 0.000 1.054 146 V CA -0.218 62.086 62.300 0.006 0.000 1.077 146 V CB 1.220 33.044 31.823 0.001 0.000 0.972 146 V HN 0.562 nan 8.190 nan 0.000 0.484 147 I N 3.776 124.326 120.570 -0.035 0.000 2.337 147 I HA 0.474 4.643 4.170 -0.002 0.000 0.291 147 I C 0.903 176.989 176.117 -0.051 0.000 1.046 147 I CA 0.506 61.774 61.300 -0.053 0.000 1.324 147 I CB 0.747 38.621 38.000 -0.210 0.000 1.409 147 I HN 0.783 nan 8.210 nan 0.000 0.494 148 G N 6.305 115.102 108.800 -0.004 0.000 2.511 148 G HA2 0.589 4.547 3.960 -0.002 0.000 0.318 148 G HA3 0.589 4.547 3.960 -0.002 0.000 0.318 148 G C -0.911 173.993 174.900 0.006 0.000 1.210 148 G CA -0.688 44.408 45.100 -0.006 0.000 0.969 148 G HN 0.211 nan 8.290 nan 0.000 0.484 149 L N 0.591 121.812 121.223 -0.003 0.000 2.426 149 L HA 0.623 4.962 4.340 -0.002 0.000 0.271 149 L C 0.984 177.864 176.870 0.017 0.000 1.169 149 L CA 0.481 55.324 54.840 0.005 0.000 0.836 149 L CB 1.046 43.103 42.059 -0.003 0.000 1.112 149 L HN 0.702 nan 8.230 nan 0.000 0.465 150 T N 2.357 116.925 114.554 0.024 0.000 2.630 150 T HA 0.617 4.965 4.350 -0.002 0.000 0.300 150 T C -1.297 173.417 174.700 0.023 0.000 1.261 150 T CA -0.411 61.704 62.100 0.024 0.000 1.060 150 T CB 1.021 69.909 68.868 0.032 0.000 1.670 150 T HN 0.636 nan 8.240 nan 0.000 0.473 151 N N 0.000 118.712 118.700 0.021 0.000 1.763 151 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 151 N CA 0.000 53.060 53.050 0.016 0.000 0.885 151 N CB 0.000 38.496 38.487 0.015 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667