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_C 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 0.036 0.000 1.182 2 V CA 0.000 62.313 62.300 0.022 0.000 1.235 2 V CB 0.000 31.834 31.823 0.019 0.000 1.184 3 Q N -0.147 119.674 119.800 0.035 0.000 2.284 3 Q HA 0.804 5.144 4.340 0.000 0.000 0.269 3 Q C -0.992 175.043 176.000 0.058 0.000 1.026 3 Q CA 0.579 56.416 55.803 0.056 0.000 0.831 3 Q CB 2.709 31.472 28.738 0.042 0.000 1.322 3 Q HN 0.601 nan 8.270 nan 0.000 0.419 4 A N 1.829 124.713 122.820 0.107 0.000 2.609 4 A HA 0.916 5.236 4.320 0.000 0.000 0.291 4 A C -1.838 175.871 177.584 0.208 0.000 1.096 4 A CA -0.563 51.534 52.037 0.100 0.000 0.684 4 A CB 1.970 20.968 19.000 -0.002 0.000 1.282 4 A HN 0.554 nan 8.150 nan 0.000 0.412 5 V N -0.613 119.397 119.914 0.161 0.000 3.012 5 V HA 0.836 4.956 4.120 0.000 0.000 0.307 5 V C -0.906 175.290 176.094 0.171 0.000 1.166 5 V CA 0.216 62.638 62.300 0.204 0.000 0.974 5 V CB 2.036 33.933 31.823 0.123 0.000 1.040 5 V HN 2.192 nan 8.190 nan 0.000 0.428 6 A N 4.656 127.610 122.820 0.222 0.000 2.343 6 A HA 0.826 5.146 4.320 0.000 0.000 0.308 6 A C -1.310 176.356 177.584 0.136 0.000 1.092 6 A CA -0.489 51.653 52.037 0.174 0.000 0.751 6 A CB 1.861 20.997 19.000 0.226 0.000 1.203 6 A HN 0.993 nan 8.150 nan 0.000 0.452 7 V N 3.956 123.925 119.914 0.091 0.000 2.328 7 V HA 0.246 4.366 4.120 0.000 0.000 0.278 7 V C -0.620 175.510 176.094 0.061 0.000 1.021 7 V CA -0.399 61.943 62.300 0.069 0.000 0.838 7 V CB 0.927 32.779 31.823 0.049 0.000 0.999 7 V HN 0.742 nan 8.190 nan 0.000 0.447 8 L N 7.592 128.855 121.223 0.065 0.000 2.313 8 L HA 0.480 4.820 4.340 0.000 0.000 0.282 8 L C 0.375 177.263 176.870 0.030 0.000 1.092 8 L CA 0.579 55.450 54.840 0.053 0.000 0.831 8 L CB 0.339 42.439 42.059 0.068 0.000 1.159 8 L HN 0.613 nan 8.230 nan 0.000 0.442 9 K N 2.041 122.452 120.400 0.018 0.000 2.522 9 K HA 0.952 5.272 4.320 0.000 0.000 0.275 9 K C -0.349 176.250 176.600 -0.002 0.000 1.006 9 K CA -0.989 55.303 56.287 0.009 0.000 0.890 9 K CB 2.508 35.014 32.500 0.009 0.000 1.475 9 K HN 0.594 nan 8.250 nan 0.000 0.441 10 G N 0.011 108.809 108.800 -0.004 0.000 2.360 10 G HA2 0.093 4.053 3.960 0.000 0.000 0.276 10 G HA3 0.093 4.053 3.960 0.000 0.000 0.276 10 G C -1.570 173.327 174.900 -0.006 0.000 1.256 10 G CA -0.527 44.568 45.100 -0.009 0.000 0.890 10 G HN 0.475 nan 8.290 nan 0.000 0.486 11 D N 0.992 121.388 120.400 -0.007 0.000 2.643 11 D HA 0.478 5.118 4.640 0.000 0.000 0.244 11 D C 0.991 177.290 176.300 -0.003 0.000 1.257 11 D CA 0.622 54.620 54.000 -0.004 0.000 0.831 11 D CB 1.050 41.848 40.800 -0.003 0.000 1.043 11 D HN 0.643 nan 8.370 nan 0.000 0.488 12 A N -0.342 122.476 122.820 -0.004 0.000 2.594 12 A HA 0.554 4.874 4.320 0.000 0.000 0.292 12 A C 1.515 179.098 177.584 -0.001 0.000 1.026 12 A CA 0.207 52.243 52.037 -0.002 0.000 0.983 12 A CB 0.292 19.290 19.000 -0.003 0.000 1.233 12 A HN 0.167 nan 8.150 nan 0.000 0.519 13 G N -1.009 107.791 108.800 -0.001 0.000 2.245 13 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 13 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 13 G C 0.360 175.260 174.900 -0.000 0.000 0.985 13 G CA 0.344 45.444 45.100 0.000 0.000 0.625 13 G HN 1.007 nan 8.290 nan 0.000 0.536 14 V N 2.108 122.020 119.914 -0.002 0.000 2.488 14 V HA 0.629 4.750 4.120 0.000 0.000 0.277 14 V C 0.634 176.728 176.094 0.000 0.000 1.046 14 V CA 0.495 62.793 62.300 -0.003 0.000 0.986 14 V CB 1.166 32.984 31.823 -0.008 0.000 0.989 14 V HN 1.214 nan 8.190 nan 0.000 0.475 15 S N 3.157 118.860 115.700 0.004 0.000 2.607 15 S HA 1.005 5.475 4.470 0.000 0.000 0.273 15 S C -0.428 174.183 174.600 0.019 0.000 1.148 15 S CA -0.112 58.095 58.200 0.012 0.000 0.833 15 S CB 2.365 65.572 63.200 0.011 0.000 1.130 15 S HN 1.451 nan 8.310 nan 0.000 0.470 16 G N -0.705 108.113 108.800 0.031 0.000 2.320 16 G HA2 0.528 4.488 3.960 0.000 0.000 0.296 16 G HA3 0.528 4.488 3.960 0.000 0.000 0.296 16 G C -2.097 172.838 174.900 0.059 0.000 1.306 16 G CA 0.029 45.153 45.100 0.041 0.000 0.836 16 G HN 1.594 nan 8.290 nan 0.000 0.517 17 V N -0.167 119.789 119.914 0.069 0.000 2.638 17 V HA 0.782 4.902 4.120 0.000 0.000 0.306 17 V C -0.811 175.346 176.094 0.105 0.000 1.052 17 V CA -0.505 61.843 62.300 0.079 0.000 0.885 17 V CB 1.470 33.326 31.823 0.054 0.000 0.999 17 V HN 1.798 nan 8.190 nan 0.000 0.424 18 V N 6.985 126.976 119.914 0.129 0.000 2.531 18 V HA 0.689 4.809 4.120 0.000 0.000 0.301 18 V C -0.679 175.440 176.094 0.042 0.000 1.034 18 V CA -0.556 61.803 62.300 0.099 0.000 0.865 18 V CB 1.792 33.721 31.823 0.177 0.000 0.995 18 V HN 0.924 nan 8.190 nan 0.000 0.424 19 K N 5.955 126.304 120.400 -0.084 0.000 2.182 19 K HA 0.665 4.985 4.320 0.000 0.000 0.262 19 K C -1.619 174.870 176.600 -0.186 0.000 0.957 19 K CA -0.270 55.995 56.287 -0.037 0.000 0.842 19 K CB 2.017 34.502 32.500 -0.025 0.000 1.099 19 K HN 0.633 nan 8.250 nan 0.000 0.438 20 F N 1.004 120.953 119.950 -0.002 0.000 2.563 20 F HA 0.307 4.834 4.527 0.001 0.000 0.316 20 F C 0.043 175.833 175.800 -0.016 0.000 1.076 20 F CA -0.840 57.149 58.000 -0.019 0.000 0.921 20 F CB 2.056 41.049 39.000 -0.011 0.000 1.209 20 F HN 0.459 nan 8.300 nan 0.000 0.462 21 E N 2.966 123.263 120.200 0.162 0.000 2.274 21 E HA 0.290 4.640 4.350 0.000 0.000 0.269 21 E C -1.966 174.682 176.600 0.081 0.000 0.891 21 E CA -0.641 55.815 56.400 0.094 0.000 0.784 21 E CB 2.147 31.876 29.700 0.049 0.000 1.225 21 E HN 0.792 nan 8.360 nan 0.000 0.412 22 Q N 3.564 123.405 119.800 0.070 0.000 2.275 22 Q HA 0.503 4.843 4.340 0.000 0.000 0.266 22 Q C -0.395 175.629 176.000 0.040 0.000 1.002 22 Q CA -0.133 55.704 55.803 0.057 0.000 0.761 22 Q CB 1.812 30.587 28.738 0.063 0.000 1.255 22 Q HN 0.729 nan 8.270 nan 0.000 0.446 23 A N 2.423 125.264 122.820 0.034 0.000 1.929 23 A HA -0.081 4.239 4.320 0.000 0.000 0.216 23 A C 1.324 178.923 177.584 0.025 0.000 1.176 23 A CA 2.115 54.168 52.037 0.026 0.000 0.628 23 A CB 0.039 19.052 19.000 0.022 0.000 0.816 23 A HN 0.802 nan 8.150 nan 0.000 0.444 24 S N -3.489 112.228 115.700 0.028 0.000 4.772 24 S HA 0.330 4.801 4.470 0.000 0.000 0.177 24 S C -0.256 174.364 174.600 0.033 0.000 1.117 24 S CA 0.449 58.665 58.200 0.027 0.000 1.250 24 S CB 0.463 63.677 63.200 0.024 0.000 1.749 24 S HN 0.514 nan 8.310 nan 0.000 0.589 25 E N 1.441 121.664 120.200 0.038 0.000 8.584 25 E HA -0.044 4.306 4.350 0.000 0.000 0.512 25 E C -3.083 173.548 176.600 0.051 0.000 1.302 25 E CA 0.080 56.504 56.400 0.040 0.000 2.409 25 E CB -1.855 27.866 29.700 0.035 0.000 0.984 25 E HN 0.489 nan 8.360 nan 0.000 0.262 26 P HA 0.281 nan 4.420 nan 0.000 0.278 26 P C -0.542 176.804 177.300 0.075 0.000 1.258 26 P CA -0.265 62.877 63.100 0.071 0.000 0.811 26 P CB 0.566 32.310 31.700 0.074 0.000 1.063 27 T N 0.696 115.309 114.554 0.098 0.000 2.837 27 T HA 0.368 4.718 4.350 0.000 0.000 0.285 27 T C -0.045 174.686 174.700 0.051 0.000 0.984 27 T CA -0.087 62.073 62.100 0.100 0.000 1.049 27 T CB 0.298 69.263 68.868 0.161 0.000 0.947 27 T HN 0.248 nan 8.240 nan 0.000 0.472 28 T N 2.926 117.488 114.554 0.014 0.000 2.799 28 T HA 0.512 4.862 4.350 0.000 0.000 0.286 28 T C -0.212 174.366 174.700 -0.204 0.000 0.973 28 T CA -0.505 61.545 62.100 -0.082 0.000 1.035 28 T CB 0.794 69.628 68.868 -0.056 0.000 0.932 28 T HN 0.309 nan 8.240 nan 0.000 0.469 29 V N 3.394 123.025 119.914 -0.473 0.000 2.495 29 V HA 0.616 4.736 4.120 0.000 0.000 0.298 29 V C -0.243 175.552 176.094 -0.499 0.000 1.031 29 V CA -0.793 61.100 62.300 -0.678 0.000 0.871 29 V CB 1.869 33.057 31.823 -1.058 0.000 0.988 29 V HN 1.011 nan 8.190 nan 0.000 0.432 30 S N 4.221 119.720 115.700 -0.336 0.000 2.536 30 S HA 0.909 5.379 4.470 0.000 0.000 0.287 30 S C -1.186 173.330 174.600 -0.140 0.000 1.101 30 S CA -0.761 57.283 58.200 -0.260 0.000 0.950 30 S CB 1.795 64.871 63.200 -0.207 0.000 1.056 30 S HN 0.832 nan 8.310 nan 0.000 0.481 31 Y N -0.987 119.242 120.300 -0.118 0.000 2.597 31 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 31 Y C -1.080 174.759 175.900 -0.100 0.000 1.097 31 Y CA -1.077 56.960 58.100 -0.105 0.000 1.037 31 Y CB 1.341 39.718 38.460 -0.138 0.000 1.305 31 Y HN 0.641 nan 8.280 nan 0.000 0.463 32 E N 2.459 122.724 120.200 0.109 0.000 2.317 32 E HA 0.594 4.944 4.350 0.000 0.000 0.270 32 E C -1.911 174.738 176.600 0.082 0.000 0.899 32 E CA -0.439 55.995 56.400 0.056 0.000 0.814 32 E CB 1.598 31.295 29.700 -0.004 0.000 1.296 32 E HN 0.731 nan 8.360 nan 0.000 0.404 33 I N 2.337 122.952 120.570 0.075 0.000 2.545 33 I HA 0.617 4.787 4.170 0.000 0.000 0.292 33 I C -0.598 175.523 176.117 0.007 0.000 1.040 33 I CA -0.904 60.408 61.300 0.020 0.000 1.068 33 I CB 2.127 40.096 38.000 -0.050 0.000 1.251 33 I HN 0.479 nan 8.210 nan 0.000 0.424 34 A N 6.385 129.207 122.820 0.004 0.000 2.363 34 A HA 0.842 5.162 4.320 0.000 0.000 0.296 34 A C -0.652 176.931 177.584 -0.002 0.000 1.237 34 A CA -0.345 51.692 52.037 0.001 0.000 0.773 34 A CB 0.460 19.462 19.000 0.003 0.000 1.153 34 A HN 0.843 nan 8.150 nan 0.000 0.473 35 N N 0.099 118.795 118.700 -0.005 0.000 4.200 35 N HA 0.045 4.785 4.740 0.000 0.000 0.224 35 N C -0.968 174.542 175.510 -0.000 0.000 1.298 35 N CA -0.774 52.273 53.050 -0.005 0.000 0.795 35 N CB 0.622 39.101 38.487 -0.012 0.000 1.495 35 N HN 0.433 nan 8.380 nan 0.000 0.442 36 S N 1.458 117.160 115.700 0.003 0.000 2.579 36 S HA 0.364 4.834 4.470 0.000 0.000 0.275 36 S C -2.272 172.330 174.600 0.003 0.000 1.345 36 S CA -0.422 57.781 58.200 0.004 0.000 1.031 36 S CB 0.333 63.538 63.200 0.008 0.000 0.892 36 S HN 0.297 nan 8.310 nan 0.000 0.529 37 P HA 0.268 nan 4.420 nan 0.000 0.278 37 P C -0.595 176.707 177.300 0.004 0.000 1.258 37 P CA -0.583 62.519 63.100 0.003 0.000 0.811 37 P CB 0.211 31.913 31.700 0.003 0.000 1.063 38 N N -1.502 117.201 118.700 0.004 0.000 2.686 38 N HA -0.164 4.576 4.740 0.000 0.000 0.261 38 N C -0.248 175.266 175.510 0.007 0.000 1.001 38 N CA 1.299 54.352 53.050 0.006 0.000 0.764 38 N CB -1.241 37.249 38.487 0.005 0.000 0.898 38 N HN 0.613 nan 8.380 nan 0.000 0.544 39 A N -0.087 122.737 122.820 0.006 0.000 2.504 39 A HA 0.743 5.063 4.320 0.000 0.000 0.285 39 A C -0.745 176.843 177.584 0.007 0.000 1.261 39 A CA -0.633 51.408 52.037 0.008 0.000 0.741 39 A CB 1.762 20.767 19.000 0.008 0.000 1.327 39 A HN 0.154 nan 8.150 nan 0.000 0.441 40 E N 0.609 120.815 120.200 0.010 0.000 2.224 40 E HA 0.500 4.851 4.350 0.000 0.000 0.265 40 E C -1.145 175.465 176.600 0.017 0.000 0.878 40 E CA -0.714 55.692 56.400 0.011 0.000 0.759 40 E CB 1.699 31.410 29.700 0.018 0.000 1.164 40 E HN 0.488 nan 8.360 nan 0.000 0.414 41 R N 1.412 121.916 120.500 0.008 0.000 2.686 41 R HA 0.426 4.766 4.340 0.000 0.000 0.286 41 R C 0.022 176.345 176.300 0.038 0.000 0.969 41 R CA -1.014 55.103 56.100 0.028 0.000 0.898 41 R CB 1.769 32.081 30.300 0.021 0.000 1.183 41 R HN 0.588 nan 8.270 nan 0.000 0.456 42 G N 1.522 110.361 108.800 0.065 0.000 2.365 42 G HA2 0.267 4.227 3.960 0.000 0.000 0.249 42 G HA3 0.267 4.227 3.960 0.000 0.000 0.249 42 G C -1.040 173.826 174.900 -0.058 0.000 1.288 42 G CA 0.043 45.133 45.100 -0.016 0.000 0.887 42 G HN 0.395 nan 8.290 nan 0.000 0.524 43 F N 3.271 122.972 119.950 -0.415 0.000 2.577 43 F HA 0.510 5.037 4.527 0.000 0.000 0.344 43 F C -0.317 175.375 175.800 -0.180 0.000 1.145 43 F CA -1.249 56.589 58.000 -0.270 0.000 0.996 43 F CB 0.853 39.745 39.000 -0.180 0.000 1.248 43 F HN 0.626 nan 8.300 nan 0.000 0.447 44 H N 4.432 123.483 119.070 -0.031 0.000 2.946 44 H HA 0.582 5.139 4.556 0.000 0.000 0.365 44 H C -0.952 174.320 175.328 -0.094 0.000 1.197 44 H CA -1.196 54.753 56.048 -0.165 0.000 1.131 44 H CB 2.392 31.939 29.762 -0.358 0.000 1.849 44 H HN 0.365 nan 8.280 nan 0.000 0.555 45 I N 2.595 123.187 120.570 0.037 0.000 2.304 45 I HA 0.118 4.288 4.170 0.000 0.000 0.291 45 I C 0.024 176.190 176.117 0.082 0.000 1.018 45 I CA -0.133 61.211 61.300 0.074 0.000 1.260 45 I CB 0.272 38.311 38.000 0.065 0.000 1.390 45 I HN 0.457 nan 8.210 nan 0.000 0.475 46 H N 5.122 124.217 119.070 0.042 0.000 2.496 46 H HA 0.137 4.693 4.556 0.000 0.000 0.342 46 H C 0.698 175.970 175.328 -0.093 0.000 1.170 46 H CA -0.359 55.725 56.048 0.061 0.000 1.274 46 H CB 1.960 31.784 29.762 0.103 0.000 1.538 46 H HN 0.646 nan 8.280 nan 0.000 0.542 47 E N 1.853 121.980 120.200 -0.120 0.000 2.086 47 E HA -0.167 4.183 4.350 0.000 0.000 0.200 47 E C -0.396 175.898 176.600 -0.510 0.000 1.012 47 E CA 1.327 57.471 56.400 -0.427 0.000 0.812 47 E CB 0.217 29.493 29.700 -0.706 0.000 0.743 47 E HN 0.203 nan 8.360 nan 0.000 0.453 48 F N -0.865 119.093 119.950 0.013 0.000 2.443 48 F HA 0.410 4.937 4.527 0.000 0.000 0.335 48 F C 0.937 176.719 175.800 -0.030 0.000 1.104 48 F CA -0.941 57.047 58.000 -0.020 0.000 1.013 48 F CB 1.866 40.868 39.000 0.005 0.000 1.136 48 F HN -0.144 nan 8.300 nan 0.000 0.470 49 G N 1.445 110.343 108.800 0.163 0.000 3.943 49 G HA2 0.101 4.062 3.960 0.000 0.000 0.275 49 G HA3 0.101 4.062 3.960 0.000 0.000 0.275 49 G C -0.744 174.194 174.900 0.064 0.000 1.234 49 G CA -0.184 44.955 45.100 0.065 0.000 1.522 49 G HN 0.465 nan 8.290 nan 0.000 0.636 50 D N 0.896 121.358 120.400 0.103 0.000 2.427 50 D HA 0.481 5.121 4.640 0.000 0.000 0.226 50 D C 0.665 176.990 176.300 0.042 0.000 1.076 50 D CA -0.634 53.397 54.000 0.052 0.000 0.849 50 D CB 1.566 42.382 40.800 0.027 0.000 1.052 50 D HN 0.090 nan 8.370 nan 0.000 0.515 51 A N 3.124 125.955 122.820 0.017 0.000 2.500 51 A HA 0.143 4.464 4.320 0.000 0.000 0.267 51 A C 1.788 179.373 177.584 0.003 0.000 1.290 51 A CA -0.147 51.897 52.037 0.011 0.000 0.928 51 A CB -0.020 18.984 19.000 0.006 0.000 1.066 51 A HN 0.555 nan 8.150 nan 0.000 0.516 52 T N 1.220 115.773 114.554 -0.002 0.000 2.594 52 T HA -0.245 4.105 4.350 0.000 0.000 0.266 52 T C 1.217 175.914 174.700 -0.005 0.000 1.070 52 T CA 2.506 64.601 62.100 -0.008 0.000 1.166 52 T CB -0.324 68.534 68.868 -0.017 0.000 0.862 52 T HN 0.721 nan 8.240 nan 0.000 0.436 53 N N 0.425 119.125 118.700 -0.001 0.000 2.273 53 N HA 0.453 5.193 4.740 0.000 0.000 0.231 53 N C 0.407 175.917 175.510 -0.000 0.000 1.134 53 N CA 0.141 53.191 53.050 -0.000 0.000 0.856 53 N CB 1.045 39.533 38.487 0.002 0.000 1.068 53 N HN 0.570 nan 8.380 nan 0.000 0.510 54 G N -0.066 108.734 108.800 -0.001 0.000 2.627 54 G HA2 -0.282 3.678 3.960 0.000 0.000 0.214 54 G HA3 -0.282 3.678 3.960 0.000 0.000 0.214 54 G C 0.812 175.706 174.900 -0.011 0.000 1.331 54 G CA -0.416 44.681 45.100 -0.006 0.000 0.891 54 G HN 0.262 nan 8.290 nan 0.000 0.539 55 c N 0.147 118.730 118.600 -0.028 0.000 2.410 55 c HA 0.061 4.631 4.570 0.000 0.000 0.281 55 c C 3.101 177.160 174.090 -0.052 0.000 1.318 55 c CA 1.798 58.093 56.329 -0.058 0.000 1.776 55 c CB -1.823 40.629 42.510 -0.097 0.000 1.942 55 c HN 1.447 nan 8.230 nan 0.000 0.508 56 V N -0.691 119.212 119.914 -0.019 0.000 3.078 56 V HA -0.062 4.058 4.120 0.000 0.000 0.265 56 V C 1.775 177.891 176.094 0.036 0.000 1.122 56 V CA 2.136 64.440 62.300 0.006 0.000 1.141 56 V CB -0.928 30.904 31.823 0.016 0.000 0.735 56 V HN 0.496 nan 8.190 nan 0.000 0.498 57 S N 0.745 116.467 115.700 0.037 0.000 2.558 57 S HA 0.403 4.874 4.470 0.000 0.000 0.217 57 S C 1.990 176.677 174.600 0.145 0.000 0.975 57 S CA 0.714 58.958 58.200 0.073 0.000 0.912 57 S CB 0.184 63.409 63.200 0.041 0.000 0.776 57 S HN 0.849 nan 8.310 nan 0.000 0.526 58 A N 1.347 124.231 122.820 0.107 0.000 2.168 58 A HA 0.490 4.810 4.320 0.000 0.000 0.215 58 A C 1.397 179.131 177.584 0.250 0.000 1.152 58 A CA 0.749 52.883 52.037 0.162 0.000 0.716 58 A CB -0.891 18.138 19.000 0.048 0.000 0.794 58 A HN 0.762 nan 8.150 nan 0.000 0.465 59 G N -0.973 107.987 108.800 0.266 0.000 2.681 59 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 59 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 59 G C -2.697 172.368 174.900 0.275 0.000 1.353 59 G CA -0.303 44.933 45.100 0.227 0.000 0.872 59 G HN 0.439 nan 8.290 nan 0.000 0.557 60 P HA 0.285 nan 4.420 nan 0.000 0.289 60 P C -0.072 177.085 177.300 -0.239 0.000 1.299 60 P CA -0.382 62.670 63.100 -0.081 0.000 0.766 60 P CB 0.310 31.915 31.700 -0.159 0.000 1.226 61 H N -1.303 117.443 119.070 -0.540 0.000 2.815 61 H HA 0.076 4.632 4.556 0.000 0.000 0.350 61 H C -0.033 175.085 175.328 -0.349 0.000 1.080 61 H CA -0.649 55.050 56.048 -0.580 0.000 1.433 61 H CB 0.047 29.475 29.762 -0.556 0.000 1.432 61 H HN 0.268 nan 8.280 nan 0.000 0.592 62 F N 3.298 123.096 119.950 -0.253 0.000 2.571 62 F HA -0.009 4.518 4.527 0.000 0.000 0.384 62 F C 0.231 175.912 175.800 -0.200 0.000 1.058 62 F CA -0.035 57.829 58.000 -0.227 0.000 1.200 62 F CB -0.253 38.649 39.000 -0.164 0.000 1.077 62 F HN 0.541 nan 8.300 nan 0.000 0.558 63 N N 7.890 126.246 118.700 -0.573 0.000 2.700 63 N HA 0.197 4.937 4.740 0.000 0.000 0.242 63 N C -2.150 173.044 175.510 -0.527 0.000 1.541 63 N CA -1.063 51.689 53.050 -0.497 0.000 0.764 63 N CB 0.889 39.182 38.487 -0.323 0.000 1.319 63 N HN 0.262 nan 8.380 nan 0.000 0.518 64 P HA -0.037 nan 4.420 nan 0.000 0.219 64 P C 0.468 177.400 177.300 -0.614 0.000 1.150 64 P CA 0.862 63.501 63.100 -0.768 0.000 0.814 64 P CB -0.047 31.010 31.700 -1.072 0.000 0.787 65 F N 1.301 121.134 119.950 -0.195 0.000 2.676 65 F HA 0.158 4.685 4.527 0.000 0.000 0.300 65 F C 0.996 176.754 175.800 -0.070 0.000 1.160 65 F CA -0.526 57.409 58.000 -0.108 0.000 1.401 65 F CB -0.911 38.029 39.000 -0.100 0.000 1.037 65 F HN -0.106 nan 8.300 nan 0.000 0.522 66 K N -0.213 120.207 120.400 0.034 0.000 3.100 66 K HA -0.264 4.056 4.320 0.000 0.000 0.261 66 K C -0.061 176.582 176.600 0.071 0.000 0.920 66 K CA 0.641 56.951 56.287 0.039 0.000 0.683 66 K CB -1.941 30.574 32.500 0.025 0.000 1.349 66 K HN 0.357 nan 8.250 nan 0.000 0.473 67 K N 0.379 120.845 120.400 0.109 0.000 2.520 67 K HA 0.392 4.713 4.320 0.000 0.000 0.256 67 K C 0.536 177.202 176.600 0.109 0.000 1.033 67 K CA -0.611 55.724 56.287 0.080 0.000 1.007 67 K CB 0.601 33.121 32.500 0.034 0.000 1.330 67 K HN 0.020 nan 8.250 nan 0.000 0.507 68 T N 0.093 114.632 114.554 -0.025 0.000 2.925 68 T HA 0.140 4.490 4.350 0.000 0.000 0.285 68 T C -0.750 173.691 174.700 -0.431 0.000 1.021 68 T CA -0.438 61.610 62.100 -0.086 0.000 1.042 68 T CB 0.548 69.385 68.868 -0.052 0.000 1.037 68 T HN 0.477 nan 8.240 nan 0.000 0.481 69 H N 0.516 119.227 119.070 -0.598 0.000 2.897 69 H HA 0.509 5.065 4.556 0.000 0.000 0.347 69 H C 0.436 175.547 175.328 -0.362 0.000 1.068 69 H CA 1.355 56.935 56.048 -0.780 0.000 1.426 69 H CB 0.122 29.708 29.762 -0.292 0.000 1.410 69 H HN 0.761 nan 8.280 nan 0.000 0.597 70 G N 1.570 109.799 108.800 -0.951 0.000 2.706 70 G HA2 0.573 4.534 3.960 0.000 0.000 0.307 70 G HA3 0.573 4.534 3.960 0.000 0.000 0.307 70 G C -1.419 173.188 174.900 -0.488 0.000 1.307 70 G CA -0.415 44.369 45.100 -0.526 0.000 0.790 70 G HN 0.877 nan 8.290 nan 0.000 0.503 71 A N -0.125 122.549 122.820 -0.244 0.000 2.279 71 A HA 0.758 5.078 4.320 0.000 0.000 0.303 71 A C -1.234 176.263 177.584 -0.144 0.000 1.108 71 A CA -1.199 50.741 52.037 -0.160 0.000 0.830 71 A CB 0.928 19.873 19.000 -0.091 0.000 1.106 71 A HN 0.313 nan 8.150 nan 0.000 0.493 72 P HA -0.127 nan 4.420 nan 0.000 0.221 72 P C 1.099 178.355 177.300 -0.073 0.000 1.145 72 P CA 2.073 65.112 63.100 -0.101 0.000 0.795 72 P CB -0.121 31.488 31.700 -0.152 0.000 0.775 73 T N -5.439 109.071 114.554 -0.072 0.000 3.060 73 T HA 0.097 4.447 4.350 0.000 0.000 0.249 73 T C 0.488 175.156 174.700 -0.053 0.000 1.079 73 T CA -0.277 61.793 62.100 -0.051 0.000 1.013 73 T CB -0.350 68.493 68.868 -0.042 0.000 0.975 73 T HN -0.008 nan 8.240 nan 0.000 0.518 74 D N 1.832 122.188 120.400 -0.073 0.000 2.383 74 D HA 0.221 4.862 4.640 0.000 0.000 0.248 74 D C 1.187 177.446 176.300 -0.069 0.000 1.170 74 D CA -0.467 53.489 54.000 -0.072 0.000 0.977 74 D CB 1.143 41.887 40.800 -0.093 0.000 1.120 74 D HN 0.252 nan 8.370 nan 0.000 0.481 75 E N -0.357 119.805 120.200 -0.064 0.000 2.112 75 E HA -0.024 4.326 4.350 0.000 0.000 0.190 75 E C -0.150 176.407 176.600 -0.071 0.000 0.979 75 E CA 0.522 56.885 56.400 -0.062 0.000 0.814 75 E CB 0.324 29.991 29.700 -0.055 0.000 0.762 75 E HN 0.141 nan 8.360 nan 0.000 0.460 76 V N 3.264 123.129 119.914 -0.080 0.000 2.334 76 V HA 0.381 4.501 4.120 0.000 0.000 0.267 76 V C -0.341 175.666 176.094 -0.145 0.000 1.040 76 V CA -0.132 62.113 62.300 -0.092 0.000 0.866 76 V CB 0.188 31.963 31.823 -0.081 0.000 1.019 76 V HN 0.290 nan 8.190 nan 0.000 0.468 77 R N 2.176 122.588 120.500 -0.146 0.000 2.690 77 R HA 0.510 4.851 4.340 0.000 0.000 0.269 77 R C -1.131 175.105 176.300 -0.106 0.000 1.037 77 R CA -1.030 54.931 56.100 -0.231 0.000 0.877 77 R CB 1.220 31.401 30.300 -0.199 0.000 1.255 77 R HN 0.596 nan 8.270 nan 0.000 0.467 78 H N 0.143 119.159 119.070 -0.091 0.000 2.707 78 H HA 0.055 4.611 4.556 0.000 0.000 0.359 78 H C 1.410 176.692 175.328 -0.077 0.000 1.113 78 H CA -0.124 55.879 56.048 -0.075 0.000 1.422 78 H CB 1.981 31.723 29.762 -0.033 0.000 1.443 78 H HN 0.516 nan 8.280 nan 0.000 0.591 79 V N 1.827 121.749 119.914 0.013 0.000 2.759 79 V HA -0.063 4.058 4.120 0.000 0.000 0.256 79 V C 1.741 177.888 176.094 0.089 0.000 1.080 79 V CA 2.018 64.340 62.300 0.035 0.000 1.101 79 V CB -0.721 31.101 31.823 -0.001 0.000 0.698 79 V HN 0.894 nan 8.190 nan 0.000 0.477 80 G N -0.067 108.780 108.800 0.079 0.000 3.026 80 G HA2 0.004 3.964 3.960 0.000 0.000 0.208 80 G HA3 0.004 3.964 3.960 0.000 0.000 0.208 80 G C 0.041 174.916 174.900 -0.041 0.000 1.169 80 G CA 0.130 45.265 45.100 0.057 0.000 0.788 80 G HN 0.569 nan 8.290 nan 0.000 0.533 81 D N 0.825 121.213 120.400 -0.020 0.000 2.352 81 D HA 0.259 4.899 4.640 0.000 0.000 0.245 81 D C 1.052 177.367 176.300 0.024 0.000 1.224 81 D CA 0.078 54.056 54.000 -0.037 0.000 0.879 81 D CB 1.198 41.881 40.800 -0.194 0.000 1.057 81 D HN 0.147 nan 8.370 nan 0.000 0.491 82 M N 0.971 120.632 119.600 0.102 0.000 2.404 82 M HA 0.204 4.684 4.480 0.000 0.000 0.271 82 M C 1.257 177.566 176.300 0.015 0.000 1.128 82 M CA -0.313 54.992 55.300 0.008 0.000 0.982 82 M CB 0.504 33.124 32.600 0.033 0.000 1.445 82 M HN 0.508 nan 8.290 nan 0.000 0.495 83 G N 2.182 111.043 108.800 0.102 0.000 2.574 83 G HA2 -0.255 3.705 3.960 0.000 0.000 0.286 83 G HA3 -0.255 3.705 3.960 0.000 0.000 0.286 83 G C -0.317 174.661 174.900 0.130 0.000 1.212 83 G CA -0.292 44.868 45.100 0.100 0.000 0.979 83 G HN 0.510 nan 8.290 nan 0.000 0.557 84 N N 0.225 118.964 118.700 0.065 0.000 2.417 84 N HA 0.554 5.294 4.740 0.000 0.000 0.300 84 N C 0.068 175.578 175.510 0.000 0.000 1.102 84 N CA 0.209 53.286 53.050 0.044 0.000 0.886 84 N CB 2.231 40.739 38.487 0.034 0.000 1.203 84 N HN 1.125 nan 8.380 nan 0.000 0.496 85 V N -1.386 118.493 119.914 -0.059 0.000 2.630 85 V HA 0.525 4.645 4.120 0.000 0.000 0.305 85 V C 0.074 176.144 176.094 -0.041 0.000 1.046 85 V CA -0.764 61.466 62.300 -0.116 0.000 0.934 85 V CB 1.752 33.316 31.823 -0.431 0.000 1.003 85 V HN 0.427 nan 8.190 nan 0.000 0.451 86 K N 2.773 123.178 120.400 0.009 0.000 2.213 86 K HA 0.529 4.849 4.320 0.000 0.000 0.270 86 K C 0.042 176.651 176.600 0.016 0.000 1.002 86 K CA -0.230 56.066 56.287 0.015 0.000 0.868 86 K CB 1.817 34.334 32.500 0.028 0.000 1.093 86 K HN 1.091 nan 8.250 nan 0.000 0.454 87 T N -0.378 114.179 114.554 0.006 0.000 2.928 87 T HA 0.251 4.601 4.350 0.000 0.000 0.284 87 T C 0.156 174.861 174.700 0.008 0.000 1.008 87 T CA -0.925 61.179 62.100 0.006 0.000 1.057 87 T CB 1.271 70.137 68.868 -0.003 0.000 1.018 87 T HN 0.555 nan 8.240 nan 0.000 0.493 88 D N 0.415 120.820 120.400 0.007 0.000 2.507 88 D HA 0.118 4.759 4.640 0.000 0.000 0.280 88 D C 1.487 177.789 176.300 0.003 0.000 1.219 88 D CA -0.638 53.365 54.000 0.005 0.000 1.085 88 D CB 0.248 41.049 40.800 0.003 0.000 1.134 88 D HN 0.626 nan 8.370 nan 0.000 0.583 89 E N -0.060 120.141 120.200 0.002 0.000 2.209 89 E HA -0.225 4.125 4.350 0.000 0.000 0.196 89 E C 0.226 176.826 176.600 0.001 0.000 0.993 89 E CA 1.036 57.437 56.400 0.002 0.000 0.819 89 E CB -0.639 29.061 29.700 0.001 0.000 0.745 89 E HN 0.487 nan 8.360 nan 0.000 0.477 90 N N 0.628 119.328 118.700 0.001 0.000 2.268 90 N HA 0.127 4.867 4.740 0.000 0.000 0.204 90 N C 0.754 176.264 175.510 0.000 0.000 1.124 90 N CA 0.634 53.684 53.050 0.000 0.000 0.838 90 N CB 1.067 39.554 38.487 -0.001 0.000 0.994 90 N HN 0.410 nan 8.380 nan 0.000 0.489 91 G N 0.526 109.326 108.800 0.001 0.000 2.148 91 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 91 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 91 G C -0.020 174.879 174.900 -0.001 0.000 0.981 91 G CA 0.051 45.151 45.100 -0.000 0.000 0.670 91 G HN 0.209 nan 8.290 nan 0.000 0.528 92 V N 0.745 120.660 119.914 0.002 0.000 2.498 92 V HA 0.703 4.824 4.120 0.000 0.000 0.279 92 V C 0.720 176.823 176.094 0.016 0.000 1.048 92 V CA 0.024 62.327 62.300 0.005 0.000 0.967 92 V CB 1.500 33.324 31.823 0.002 0.000 0.988 92 V HN 1.141 nan 8.190 nan 0.000 0.473 93 A N 5.504 128.344 122.820 0.033 0.000 2.287 93 A HA 0.782 5.102 4.320 0.000 0.000 0.317 93 A C -0.337 177.346 177.584 0.165 0.000 1.220 93 A CA -0.638 51.455 52.037 0.092 0.000 0.835 93 A CB 0.809 19.822 19.000 0.021 0.000 1.180 93 A HN 0.779 nan 8.150 nan 0.000 0.500 94 K N 1.797 122.249 120.400 0.086 0.000 2.501 94 K HA 0.680 5.000 4.320 0.000 0.000 0.252 94 K C -0.288 176.044 176.600 -0.447 0.000 0.934 94 K CA -0.057 56.118 56.287 -0.187 0.000 0.797 94 K CB 2.251 34.673 32.500 -0.130 0.000 1.270 94 K HN 1.367 nan 8.250 nan 0.000 0.431 95 G N 0.624 108.834 108.800 -0.982 0.000 2.315 95 G HA2 0.329 4.289 3.960 0.000 0.000 0.294 95 G HA3 0.329 4.289 3.960 0.000 0.000 0.294 95 G C -1.741 172.705 174.900 -0.757 0.000 1.300 95 G CA -0.733 43.961 45.100 -0.677 0.000 0.843 95 G HN 0.485 nan 8.290 nan 0.000 0.527 96 S N -1.014 114.532 115.700 -0.257 0.000 2.541 96 S HA 0.886 5.356 4.470 0.000 0.000 0.271 96 S C -1.040 173.630 174.600 0.117 0.000 1.133 96 S CA -0.545 57.573 58.200 -0.137 0.000 0.876 96 S CB 1.744 64.861 63.200 -0.138 0.000 1.105 96 S HN 1.648 nan 8.310 nan 0.000 0.470 97 F N -0.671 119.312 119.950 0.055 0.000 2.745 97 F HA 0.844 5.371 4.527 0.000 0.000 0.316 97 F C -1.373 174.467 175.800 0.066 0.000 1.155 97 F CA -1.199 56.846 58.000 0.075 0.000 0.937 97 F CB 1.140 40.212 39.000 0.119 0.000 1.361 97 F HN 0.373 nan 8.300 nan 0.000 0.472 98 K N 0.720 121.309 120.400 0.314 0.000 2.324 98 K HA 0.526 4.846 4.320 0.000 0.000 0.253 98 K C -1.989 174.792 176.600 0.303 0.000 0.932 98 K CA -0.590 55.808 56.287 0.185 0.000 0.799 98 K CB 2.142 34.714 32.500 0.120 0.000 1.154 98 K HN 0.802 nan 8.250 nan 0.000 0.425 99 D N -0.048 120.494 120.400 0.236 0.000 2.661 99 D HA 0.308 4.948 4.640 0.000 0.000 0.228 99 D C -0.210 176.190 176.300 0.165 0.000 1.183 99 D CA -0.362 53.789 54.000 0.253 0.000 0.844 99 D CB 2.069 43.094 40.800 0.375 0.000 1.555 99 D HN 0.274 nan 8.370 nan 0.000 0.453 100 S N 0.861 116.641 115.700 0.133 0.000 2.497 100 S HA 0.166 4.636 4.470 0.000 0.000 0.221 100 S C 1.613 176.275 174.600 0.103 0.000 1.037 100 S CA -0.199 58.060 58.200 0.099 0.000 0.920 100 S CB 0.087 63.328 63.200 0.067 0.000 0.800 100 S HN 0.463 nan 8.310 nan 0.000 0.505 101 L N 1.191 122.485 121.223 0.118 0.000 2.044 101 L HA 0.174 4.514 4.340 0.000 0.000 0.205 101 L C 0.587 177.561 176.870 0.173 0.000 1.075 101 L CA 0.874 55.798 54.840 0.140 0.000 0.747 101 L CB -0.294 41.841 42.059 0.126 0.000 0.903 101 L HN 0.225 nan 8.230 nan 0.000 0.435 102 I N 1.574 122.256 120.570 0.186 0.000 2.598 102 I HA -0.023 4.147 4.170 0.000 0.000 0.284 102 I C 0.037 176.252 176.117 0.163 0.000 1.140 102 I CA 0.676 62.097 61.300 0.201 0.000 1.420 102 I CB 0.247 38.399 38.000 0.254 0.000 1.387 102 I HN 0.190 nan 8.210 nan 0.000 0.553 103 K N 5.682 126.161 120.400 0.132 0.000 2.444 103 K HA 0.395 4.715 4.320 0.000 0.000 0.252 103 K C -0.210 176.404 176.600 0.022 0.000 0.993 103 K CA -0.911 55.429 56.287 0.088 0.000 0.847 103 K CB 2.283 34.840 32.500 0.094 0.000 1.340 103 K HN 0.247 nan 8.250 nan 0.000 0.446 104 L N 0.847 122.078 121.223 0.013 0.000 2.556 104 L HA 0.346 4.686 4.340 0.000 0.000 0.226 104 L C 0.243 177.104 176.870 -0.015 0.000 1.089 104 L CA 0.728 55.549 54.840 -0.032 0.000 0.864 104 L CB 0.169 42.220 42.059 -0.013 0.000 1.067 104 L HN 0.515 nan 8.230 nan 0.000 0.477 105 I N -1.564 119.014 120.570 0.013 0.000 2.740 105 I HA 0.636 4.806 4.170 0.000 0.000 0.303 105 I C 0.569 176.705 176.117 0.032 0.000 1.044 105 I CA -0.440 60.871 61.300 0.017 0.000 1.064 105 I CB 1.713 39.726 38.000 0.022 0.000 1.249 105 I HN 0.127 nan 8.210 nan 0.000 0.433 106 G N 4.809 113.626 108.800 0.028 0.000 2.728 106 G HA2 -0.130 3.830 3.960 0.000 0.000 0.294 106 G HA3 -0.130 3.830 3.960 0.000 0.000 0.294 106 G C -2.366 172.558 174.900 0.040 0.000 1.342 106 G CA -0.575 44.549 45.100 0.039 0.000 0.866 106 G HN 0.469 nan 8.290 nan 0.000 0.534 107 P HA 0.000 nan 4.420 nan 0.000 0.221 107 P C 1.567 178.904 177.300 0.061 0.000 1.145 107 P CA 2.403 65.530 63.100 0.045 0.000 0.795 107 P CB -0.125 31.602 31.700 0.045 0.000 0.775 108 T N -5.179 109.427 114.554 0.086 0.000 3.214 108 T HA 0.222 4.572 4.350 0.000 0.000 0.264 108 T C 0.612 175.431 174.700 0.199 0.000 1.012 108 T CA -0.457 61.737 62.100 0.157 0.000 0.901 108 T CB -0.765 68.135 68.868 0.054 0.000 1.070 108 T HN -0.081 nan 8.240 nan 0.000 0.561 109 S N 1.294 117.036 115.700 0.070 0.000 2.558 109 S HA 0.133 4.603 4.470 0.000 0.000 0.288 109 S C 1.501 176.029 174.600 -0.120 0.000 1.318 109 S CA -0.081 58.114 58.200 -0.008 0.000 1.056 109 S CB 0.534 63.709 63.200 -0.040 0.000 0.853 109 S HN 0.595 nan 8.310 nan 0.000 0.505 110 V N 3.612 123.416 119.914 -0.183 0.000 3.608 110 V HA 0.299 4.419 4.120 0.000 0.000 0.269 110 V C 0.636 176.524 176.094 -0.344 0.000 1.245 110 V CA -0.114 61.977 62.300 -0.348 0.000 1.138 110 V CB -0.516 31.116 31.823 -0.320 0.000 0.841 110 V HN 0.556 nan 8.190 nan 0.000 0.451 111 V N 2.898 122.656 119.914 -0.261 0.000 2.617 111 V HA 0.429 4.549 4.120 0.000 0.000 0.304 111 V C 1.722 177.710 176.094 -0.177 0.000 1.040 111 V CA 1.552 63.726 62.300 -0.210 0.000 1.149 111 V CB -0.271 31.467 31.823 -0.142 0.000 0.914 111 V HN 0.970 nan 8.190 nan 0.000 0.487 112 G N 4.159 112.872 108.800 -0.146 0.000 2.159 112 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 112 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 112 G C 0.300 175.132 174.900 -0.113 0.000 0.977 112 G CA 0.420 45.457 45.100 -0.105 0.000 0.652 112 G HN 0.668 nan 8.290 nan 0.000 0.531 113 R N -0.377 120.017 120.500 -0.176 0.000 2.867 113 R HA 0.777 5.117 4.340 0.000 0.000 0.227 113 R C -0.303 175.943 176.300 -0.090 0.000 1.372 113 R CA -0.401 55.596 56.100 -0.171 0.000 1.083 113 R CB 0.804 30.887 30.300 -0.363 0.000 1.596 113 R HN 0.151 nan 8.270 nan 0.000 0.522 114 S N 0.134 115.814 115.700 -0.035 0.000 2.532 114 S HA 0.382 4.852 4.470 0.000 0.000 0.301 114 S C -0.577 174.055 174.600 0.054 0.000 1.083 114 S CA -0.810 57.402 58.200 0.020 0.000 1.025 114 S CB 2.139 65.365 63.200 0.043 0.000 1.056 114 S HN 0.212 nan 8.310 nan 0.000 0.494 115 V N 3.002 122.956 119.914 0.067 0.000 2.439 115 V HA 0.476 4.596 4.120 0.000 0.000 0.282 115 V C -0.406 175.723 176.094 0.058 0.000 1.039 115 V CA -0.383 61.967 62.300 0.084 0.000 0.913 115 V CB 1.413 33.327 31.823 0.151 0.000 0.983 115 V HN 0.679 nan 8.190 nan 0.000 0.460 116 V N 6.120 126.062 119.914 0.047 0.000 2.604 116 V HA 0.541 4.662 4.120 0.000 0.000 0.305 116 V C -0.517 175.560 176.094 -0.027 0.000 1.043 116 V CA -0.685 61.576 62.300 -0.064 0.000 0.888 116 V CB 1.999 33.657 31.823 -0.274 0.000 0.995 116 V HN 0.727 nan 8.190 nan 0.000 0.429 117 I N 3.831 124.356 120.570 -0.075 0.000 2.362 117 I HA 0.491 4.662 4.170 0.000 0.000 0.289 117 I C 0.209 176.223 176.117 -0.171 0.000 0.994 117 I CA 0.213 61.509 61.300 -0.007 0.000 1.158 117 I CB 0.802 38.824 38.000 0.036 0.000 1.315 117 I HN 0.641 nan 8.210 nan 0.000 0.451 118 H N 5.250 124.325 119.070 0.009 0.000 2.534 118 H HA 0.421 4.977 4.556 0.000 0.000 0.364 118 H C 0.476 175.811 175.328 0.012 0.000 1.328 118 H CA 0.125 56.185 56.048 0.019 0.000 1.415 118 H CB 1.340 31.125 29.762 0.039 0.000 1.573 118 H HN 0.719 nan 8.280 nan 0.000 0.601 119 A N 0.672 123.594 122.820 0.170 0.000 2.169 119 A HA 0.262 4.583 4.320 0.000 0.000 0.210 119 A C 1.156 178.791 177.584 0.084 0.000 1.168 119 A CA 0.829 52.921 52.037 0.091 0.000 0.813 119 A CB 0.203 19.247 19.000 0.073 0.000 0.861 119 A HN 0.667 nan 8.150 nan 0.000 0.481 120 G N -1.418 107.446 108.800 0.108 0.000 3.015 120 G HA2 0.485 4.445 3.960 0.000 0.000 0.281 120 G HA3 0.485 4.445 3.960 0.000 0.000 0.281 120 G C -0.976 173.962 174.900 0.063 0.000 1.386 120 G CA -0.497 44.643 45.100 0.067 0.000 0.959 120 G HN 0.230 nan 8.290 nan 0.000 0.522 121 Q N -0.024 119.803 119.800 0.044 0.000 2.293 121 Q HA 0.250 4.590 4.340 0.000 0.000 0.251 121 Q C -1.010 175.020 176.000 0.050 0.000 0.930 121 Q CA -0.527 55.303 55.803 0.045 0.000 0.893 121 Q CB 1.168 29.927 28.738 0.035 0.000 1.215 121 Q HN 0.427 nan 8.270 nan 0.000 0.425 122 D N 2.409 122.856 120.400 0.079 0.000 2.312 122 D HA -0.007 4.633 4.640 0.000 0.000 0.252 122 D C -0.192 176.173 176.300 0.108 0.000 1.150 122 D CA -0.309 53.765 54.000 0.125 0.000 0.870 122 D CB 1.097 42.047 40.800 0.250 0.000 1.153 122 D HN 0.654 nan 8.370 nan 0.000 0.457 123 D N 3.451 123.903 120.400 0.087 0.000 2.324 123 D HA -0.031 4.610 4.640 0.000 0.000 0.235 123 D C 1.261 177.614 176.300 0.087 0.000 1.095 123 D CA -0.143 53.898 54.000 0.068 0.000 0.871 123 D CB -0.623 40.201 40.800 0.039 0.000 0.906 123 D HN 0.546 nan 8.370 nan 0.000 0.522 124 L N -1.618 119.696 121.223 0.152 0.000 4.367 124 L HA -0.267 4.073 4.340 0.000 0.000 0.424 124 L C 1.478 178.390 176.870 0.070 0.000 1.152 124 L CA 0.428 55.335 54.840 0.112 0.000 0.974 124 L CB -2.149 39.929 42.059 0.031 0.000 2.012 124 L HN 0.438 nan 8.230 nan 0.000 0.922 125 G N -1.505 107.382 108.800 0.145 0.000 2.175 125 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 125 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 125 G C 0.594 175.512 174.900 0.029 0.000 0.982 125 G CA 0.338 45.493 45.100 0.092 0.000 0.641 125 G HN 0.317 nan 8.290 nan 0.000 0.527 126 K N 1.018 121.433 120.400 0.026 0.000 2.437 126 K HA 0.327 4.647 4.320 0.000 0.000 0.205 126 K C 1.368 177.975 176.600 0.011 0.000 1.026 126 K CA 0.437 56.730 56.287 0.010 0.000 1.153 126 K CB 0.826 33.328 32.500 0.004 0.000 0.863 126 K HN 0.467 nan 8.250 nan 0.000 0.502 127 G N 1.279 110.088 108.800 0.015 0.000 2.557 127 G HA2 0.155 4.115 3.960 0.000 0.000 0.292 127 G HA3 0.155 4.115 3.960 0.000 0.000 0.292 127 G C -0.106 174.797 174.900 0.004 0.000 1.237 127 G CA -0.430 44.675 45.100 0.009 0.000 0.978 127 G HN 0.062 nan 8.290 nan 0.000 0.498 128 D N -1.451 118.950 120.400 0.002 0.000 2.389 128 D HA 0.106 4.746 4.640 0.000 0.000 0.206 128 D C 1.616 177.915 176.300 -0.001 0.000 1.055 128 D CA 0.385 54.385 54.000 -0.000 0.000 0.856 128 D CB 0.099 40.899 40.800 -0.000 0.000 0.957 128 D HN 0.507 nan 8.370 nan 0.000 0.509 129 T N -1.459 113.094 114.554 -0.002 0.000 2.726 129 T HA 0.132 4.482 4.350 0.000 0.000 0.294 129 T C 1.120 175.816 174.700 -0.006 0.000 1.013 129 T CA -0.542 61.556 62.100 -0.004 0.000 0.996 129 T CB 1.389 70.253 68.868 -0.006 0.000 1.016 129 T HN -0.058 nan 8.240 nan 0.000 0.529 130 E N -0.013 120.183 120.200 -0.008 0.000 2.076 130 E HA -0.097 4.253 4.350 0.000 0.000 0.190 130 E C 2.098 178.689 176.600 -0.015 0.000 0.979 130 E CA 0.400 56.795 56.400 -0.008 0.000 0.807 130 E CB -0.074 29.622 29.700 -0.007 0.000 0.761 130 E HN 0.668 nan 8.360 nan 0.000 0.454 131 E N 1.056 121.241 120.200 -0.024 0.000 2.209 131 E HA -0.163 4.187 4.350 0.000 0.000 0.196 131 E C 2.106 178.669 176.600 -0.061 0.000 0.993 131 E CA 0.537 56.911 56.400 -0.044 0.000 0.819 131 E CB -0.078 29.597 29.700 -0.042 0.000 0.745 131 E HN 0.038 nan 8.360 nan 0.000 0.477 132 S N 0.152 115.831 115.700 -0.035 0.000 2.383 132 S HA -0.099 4.371 4.470 0.000 0.000 0.229 132 S C 1.965 176.569 174.600 0.008 0.000 1.030 132 S CA 0.722 58.910 58.200 -0.020 0.000 1.002 132 S CB -0.047 63.155 63.200 0.003 0.000 0.829 132 S HN 0.226 nan 8.310 nan 0.000 0.467 133 L N 0.134 121.362 121.223 0.010 0.000 2.478 133 L HA 0.072 4.412 4.340 0.000 0.000 0.223 133 L C 2.308 179.214 176.870 0.061 0.000 1.140 133 L CA 0.714 55.574 54.840 0.033 0.000 0.842 133 L CB -0.134 41.933 42.059 0.014 0.000 0.953 133 L HN 0.231 nan 8.230 nan 0.000 0.452 134 K N -0.720 119.679 120.400 -0.001 0.000 2.216 134 K HA 0.072 4.392 4.320 0.000 0.000 0.207 134 K C 1.670 178.146 176.600 -0.206 0.000 1.041 134 K CA 1.426 57.699 56.287 -0.023 0.000 0.966 134 K CB 0.233 32.688 32.500 -0.075 0.000 0.955 134 K HN 0.229 nan 8.250 nan 0.000 0.468 135 T N -3.510 110.806 114.554 -0.397 0.000 3.087 135 T HA 0.233 4.583 4.350 0.000 0.000 0.283 135 T C 1.134 175.389 174.700 -0.741 0.000 0.956 135 T CA 0.358 62.057 62.100 -0.668 0.000 0.894 135 T CB 1.030 69.667 68.868 -0.384 0.000 1.160 135 T HN 0.331 nan 8.240 nan 0.000 0.532 136 G N 2.579 111.037 108.800 -0.571 0.000 2.168 136 G HA2 -0.357 3.604 3.960 0.000 0.000 0.257 136 G HA3 -0.357 3.604 3.960 0.000 0.000 0.257 136 G C 0.412 175.249 174.900 -0.105 0.000 0.997 136 G CA 0.258 45.215 45.100 -0.238 0.000 0.708 136 G HN 0.735 nan 8.290 nan 0.000 0.520 137 N N -1.964 116.656 118.700 -0.133 0.000 2.735 137 N HA -0.263 4.477 4.740 0.000 0.000 0.248 137 N C 1.411 176.890 175.510 -0.053 0.000 1.083 137 N CA 1.316 54.323 53.050 -0.072 0.000 0.703 137 N CB -1.160 37.307 38.487 -0.032 0.000 1.005 137 N HN 1.527 nan 8.380 nan 0.000 0.550 138 A N 0.006 122.763 122.820 -0.105 0.000 2.235 138 A HA 0.405 4.725 4.320 0.000 0.000 0.208 138 A C 1.522 179.100 177.584 -0.011 0.000 1.172 138 A CA 1.607 53.579 52.037 -0.109 0.000 0.786 138 A CB -0.256 18.563 19.000 -0.301 0.000 0.804 138 A HN 1.105 nan 8.150 nan 0.000 0.479 139 G N -0.284 108.530 108.800 0.024 0.000 2.601 139 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 139 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 139 G C -2.292 172.757 174.900 0.248 0.000 1.294 139 G CA -0.260 44.904 45.100 0.106 0.000 0.912 139 G HN 0.430 nan 8.290 nan 0.000 0.574 140 P HA 0.261 nan 4.420 nan 0.000 0.272 140 P C -0.239 177.140 177.300 0.133 0.000 1.248 140 P CA 0.092 63.275 63.100 0.139 0.000 0.799 140 P CB 0.202 31.942 31.700 0.066 0.000 0.997 141 R N 1.026 121.516 120.500 -0.017 0.000 2.423 141 R HA 0.251 4.591 4.340 0.000 0.000 0.293 141 R C -1.696 174.536 176.300 -0.113 0.000 1.196 141 R CA -1.453 54.536 56.100 -0.185 0.000 1.262 141 R CB 0.490 30.652 30.300 -0.229 0.000 1.116 141 R HN 0.375 nan 8.270 nan 0.000 0.566 142 P HA -0.109 nan 4.420 nan 0.000 0.220 142 P C -0.129 177.142 177.300 -0.048 0.000 1.148 142 P CA 1.069 64.142 63.100 -0.045 0.000 0.803 142 P CB 0.456 32.142 31.700 -0.024 0.000 0.782 143 A N -1.550 121.229 122.820 -0.069 0.000 2.612 143 A HA 0.659 4.979 4.320 0.000 0.000 0.293 143 A C -1.081 176.469 177.584 -0.057 0.000 1.075 143 A CA -0.199 51.811 52.037 -0.045 0.000 0.680 143 A CB 0.955 19.946 19.000 -0.016 0.000 1.279 143 A HN 0.284 nan 8.150 nan 0.000 0.411 144 c N -1.041 117.541 118.600 -0.029 0.000 3.312 144 c HA 1.016 5.586 4.570 0.000 0.000 0.332 144 c C -0.008 174.089 174.090 0.012 0.000 1.340 144 c CA -0.087 56.230 56.329 -0.020 0.000 1.265 144 c CB 1.194 43.667 42.510 -0.061 0.000 1.563 144 c HN 2.419 nan 8.230 nan 0.000 0.471 145 G N 0.130 108.950 108.800 0.033 0.000 2.718 145 G HA2 0.646 4.606 3.960 0.000 0.000 0.295 145 G HA3 0.646 4.606 3.960 0.000 0.000 0.295 145 G C -1.470 173.454 174.900 0.040 0.000 1.421 145 G CA -0.554 44.570 45.100 0.040 0.000 0.902 145 G HN 1.247 nan 8.290 nan 0.000 0.501 146 V N 1.484 121.413 119.914 0.026 0.000 2.614 146 V HA 0.249 4.369 4.120 0.000 0.000 0.291 146 V C 0.548 176.645 176.094 0.005 0.000 1.049 146 V CA -0.242 62.062 62.300 0.008 0.000 1.038 146 V CB 1.286 33.109 31.823 -0.001 0.000 0.980 146 V HN 0.536 nan 8.190 nan 0.000 0.481 147 I N 4.557 125.104 120.570 -0.039 0.000 2.347 147 I HA 0.411 4.582 4.170 0.000 0.000 0.294 147 I C 0.948 177.018 176.117 -0.077 0.000 1.090 147 I CA 0.536 61.790 61.300 -0.076 0.000 1.314 147 I CB 0.455 38.307 38.000 -0.247 0.000 1.423 147 I HN 0.747 nan 8.210 nan 0.000 0.503 148 G N 6.404 115.188 108.800 -0.025 0.000 2.511 148 G HA2 0.705 4.665 3.960 0.000 0.000 0.318 148 G HA3 0.705 4.665 3.960 0.000 0.000 0.318 148 G C -0.634 174.258 174.900 -0.014 0.000 1.210 148 G CA -0.845 44.241 45.100 -0.023 0.000 0.969 148 G HN 0.375 nan 8.290 nan 0.000 0.484 149 L N 0.267 121.480 121.223 -0.016 0.000 2.397 149 L HA 0.539 4.880 4.340 0.000 0.000 0.271 149 L C 0.879 177.754 176.870 0.008 0.000 1.148 149 L CA -0.174 54.661 54.840 -0.007 0.000 0.825 149 L CB 1.481 43.533 42.059 -0.011 0.000 1.117 149 L HN 0.556 nan 8.230 nan 0.000 0.456 150 T N 1.636 116.199 114.554 0.016 0.000 2.696 150 T HA 0.335 4.685 4.350 0.000 0.000 0.291 150 T C -1.114 173.596 174.700 0.018 0.000 1.095 150 T CA -0.601 61.511 62.100 0.020 0.000 1.026 150 T CB 2.005 70.892 68.868 0.031 0.000 1.390 150 T HN 0.781 nan 8.240 nan 0.000 0.513 151 N N 0.000 118.710 118.700 0.017 0.000 1.763 151 N HA 0.000 4.740 4.740 0.000 0.000 0.220 151 N CA 0.000 53.059 53.050 0.014 0.000 0.885 151 N CB 0.000 38.493 38.487 0.010 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667