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 3h6s_1_H DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTSNPD PGVGGEYATV EGARQPVKAE PSTPPFFERQ DATA SEQUENCE IWQVTRNSDG QSTIKYQGLN APFEYGFSYD QXEQNAPVXA GDPKEYILQL DATA SEQUENCE VPSTTDVYII RAPIQRVGVD VEVGVQGNNL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 0.925 123.754 122.820 0.015 0.000 2.242 2 A HA 0.902 5.222 4.320 -0.000 0.000 0.304 2 A C 0.122 177.755 177.584 0.082 0.000 1.100 2 A CA -0.309 51.756 52.037 0.048 0.000 0.860 2 A CB 0.677 19.703 19.000 0.043 0.000 1.168 2 A HN 0.306 nan 8.150 nan 0.000 0.503 3 S N -0.444 115.318 115.700 0.104 0.000 2.521 3 S HA 0.659 5.129 4.470 -0.000 0.000 0.295 3 S C -0.259 174.406 174.600 0.108 0.000 1.098 3 S CA -0.609 57.646 58.200 0.092 0.000 0.999 3 S CB 1.167 64.409 63.200 0.070 0.000 1.034 3 S HN 0.608 nan 8.310 nan 0.000 0.483 4 L N 1.079 122.322 121.223 0.032 0.000 2.884 4 L HA 0.738 5.078 4.340 -0.000 0.000 0.199 4 L C -0.337 176.566 176.870 0.055 0.000 1.828 4 L CA -0.651 54.164 54.840 -0.041 0.000 2.124 4 L CB 0.899 42.748 42.059 -0.349 0.000 2.736 4 L HN 0.956 nan 8.230 nan 0.000 0.592 5 E N 0.029 120.263 120.200 0.057 0.000 4.095 5 E HA -0.008 4.342 4.350 -0.000 0.000 0.346 5 E C -1.812 174.879 176.600 0.152 0.000 1.119 5 E CA -0.596 55.862 56.400 0.096 0.000 0.871 5 E CB 0.310 30.088 29.700 0.130 0.000 1.129 5 E HN 0.416 nan 8.360 nan 0.000 0.559 6 D N 2.351 122.805 120.400 0.089 0.000 2.583 6 D HA 0.416 5.056 4.640 -0.000 0.000 0.232 6 D C 0.500 176.887 176.300 0.144 0.000 1.128 6 D CA 2.156 56.218 54.000 0.103 0.000 0.859 6 D CB 1.167 41.996 40.800 0.050 0.000 1.169 6 D HN 0.725 nan 8.370 nan 0.000 0.481 7 G N 0.525 109.453 108.800 0.213 0.000 2.315 7 G HA2 0.372 4.332 3.960 -0.000 0.000 0.294 7 G HA3 0.372 4.332 3.960 -0.000 0.000 0.294 7 G C -0.905 174.094 174.900 0.165 0.000 1.300 7 G CA -0.577 44.598 45.100 0.126 0.000 0.843 7 G HN 0.467 nan 8.290 nan 0.000 0.527 8 T N -1.280 113.259 114.554 -0.025 0.000 2.856 8 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 8 T C -0.804 173.778 174.700 -0.196 0.000 0.980 8 T CA -0.128 61.972 62.100 -0.001 0.000 1.091 8 T CB 1.114 69.949 68.868 -0.054 0.000 0.936 8 T HN 0.515 nan 8.240 nan 0.000 0.503 9 Y N 0.272 120.638 120.300 0.110 0.000 2.605 9 Y HA 0.627 5.176 4.550 -0.000 0.000 0.343 9 Y C 0.512 176.501 175.900 0.147 0.000 1.036 9 Y CA -1.529 56.647 58.100 0.125 0.000 1.065 9 Y CB 2.016 40.565 38.460 0.148 0.000 1.288 9 Y HN 0.562 nan 8.280 nan 0.000 0.481 10 R N 1.760 122.442 120.500 0.304 0.000 2.562 10 R HA 0.705 5.045 4.340 -0.000 0.000 0.298 10 R C -1.634 174.848 176.300 0.303 0.000 0.961 10 R CA -0.842 55.449 56.100 0.318 0.000 0.881 10 R CB 1.644 32.077 30.300 0.222 0.000 1.159 10 R HN 0.512 nan 8.270 nan 0.000 0.450 11 L N 2.945 124.344 121.223 0.294 0.000 2.319 11 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 11 L C 0.068 177.107 176.870 0.282 0.000 1.005 11 L CA -0.794 54.111 54.840 0.107 0.000 0.828 11 L CB 1.478 43.367 42.059 -0.284 0.000 1.227 11 L HN 0.418 nan 8.230 nan 0.000 0.415 12 R N 2.709 123.217 120.500 0.014 0.000 2.346 12 R HA 0.652 4.992 4.340 -0.000 0.000 0.311 12 R C -0.511 175.503 176.300 -0.476 0.000 0.983 12 R CA -0.417 55.385 56.100 -0.497 0.000 0.880 12 R CB 1.932 31.815 30.300 -0.695 0.000 1.100 12 R HN 0.764 nan 8.270 nan 0.000 0.453 13 A N 4.043 126.439 122.820 -0.706 0.000 2.454 13 A HA 0.404 4.724 4.320 -0.000 0.000 0.260 13 A C -0.269 176.897 177.584 -0.697 0.000 1.106 13 A CA -0.238 51.096 52.037 -1.172 0.000 0.780 13 A CB 0.599 19.113 19.000 -0.809 0.000 1.044 13 A HN 0.551 nan 8.150 nan 0.000 0.498 14 V N 1.617 121.103 119.914 -0.713 0.000 3.247 14 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 14 V C 0.255 176.148 176.094 -0.336 0.000 1.409 14 V CA -0.155 61.907 62.300 -0.398 0.000 1.013 14 V CB 2.279 33.925 31.823 -0.295 0.000 1.118 14 V HN 0.988 nan 8.190 nan 0.000 0.480 15 T N -1.022 113.402 114.554 -0.216 0.000 2.821 15 T HA 0.260 4.609 4.350 -0.000 0.000 0.306 15 T C 0.356 174.981 174.700 -0.125 0.000 1.313 15 T CA 0.383 62.387 62.100 -0.161 0.000 1.012 15 T CB 1.774 70.565 68.868 -0.127 0.000 1.298 15 T HN 0.697 nan 8.240 nan 0.000 0.502 16 T N 0.732 115.220 114.554 -0.111 0.000 2.951 16 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 16 T C 1.853 176.504 174.700 -0.082 0.000 1.073 16 T CA 1.841 63.882 62.100 -0.100 0.000 1.134 16 T CB -0.239 68.561 68.868 -0.113 0.000 0.884 16 T HN 0.616 nan 8.240 nan 0.000 0.479 17 S N -0.117 115.538 115.700 -0.075 0.000 2.503 17 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 17 S C 0.870 175.436 174.600 -0.056 0.000 1.003 17 S CA -0.224 57.940 58.200 -0.060 0.000 0.910 17 S CB 0.116 63.285 63.200 -0.051 0.000 0.790 17 S HN 0.286 nan 8.310 nan 0.000 0.514 18 N N 1.808 120.468 118.700 -0.067 0.000 2.733 18 N HA 0.343 5.083 4.740 -0.000 0.000 0.271 18 N C -2.600 172.863 175.510 -0.078 0.000 1.720 18 N CA -1.904 51.108 53.050 -0.063 0.000 0.803 18 N CB 1.331 39.782 38.487 -0.059 0.000 1.208 18 N HN 0.062 nan 8.380 nan 0.000 0.498 19 P HA 0.054 nan 4.420 nan 0.000 0.239 19 P C -0.579 176.683 177.300 -0.064 0.000 1.184 19 P CA 0.872 63.925 63.100 -0.078 0.000 0.760 19 P CB 0.387 32.047 31.700 -0.067 0.000 0.884 20 D N -0.266 120.102 120.400 -0.054 0.000 2.411 20 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 20 D C -2.181 174.097 176.300 -0.036 0.000 1.307 20 D CA -1.526 52.451 54.000 -0.038 0.000 0.930 20 D CB 0.781 41.571 40.800 -0.017 0.000 1.395 20 D HN -0.132 nan 8.370 nan 0.000 0.536 21 P HA 0.235 nan 4.420 nan 0.000 0.234 21 P C 0.640 177.927 177.300 -0.022 0.000 1.167 21 P CA 0.686 63.760 63.100 -0.043 0.000 0.763 21 P CB 0.334 31.995 31.700 -0.064 0.000 0.835 22 G N -0.915 107.879 108.800 -0.010 0.000 2.428 22 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.202 22 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.202 22 G C -0.408 174.506 174.900 0.023 0.000 1.247 22 G CA -0.459 44.645 45.100 0.007 0.000 1.020 22 G HN 0.272 nan 8.290 nan 0.000 0.529 23 V N -0.508 119.426 119.914 0.034 0.000 3.133 23 V HA 0.813 4.933 4.120 -0.000 0.000 0.305 23 V C 1.733 177.867 176.094 0.067 0.000 1.084 23 V CA 1.109 63.444 62.300 0.058 0.000 1.089 23 V CB 0.592 32.450 31.823 0.058 0.000 1.073 23 V HN 3.085 nan 8.190 nan 0.000 0.477 24 G N 1.089 109.955 108.800 0.110 0.000 2.512 24 G HA2 0.364 4.324 3.960 -0.000 0.000 0.254 24 G HA3 0.364 4.324 3.960 -0.000 0.000 0.254 24 G C 0.980 175.955 174.900 0.124 0.000 1.199 24 G CA 0.282 45.461 45.100 0.132 0.000 0.941 24 G HN 3.189 nan 8.290 nan 0.000 0.569 25 G N -1.381 107.464 108.800 0.076 0.000 2.660 25 G HA2 0.375 4.335 3.960 -0.000 0.000 0.247 25 G HA3 0.375 4.335 3.960 -0.000 0.000 0.247 25 G C -0.511 174.415 174.900 0.044 0.000 1.328 25 G CA 0.941 46.039 45.100 -0.003 0.000 0.884 25 G HN 1.528 nan 8.290 nan 0.000 0.531 26 E N -1.133 119.017 120.200 -0.084 0.000 2.288 26 E HA 0.702 5.052 4.350 -0.000 0.000 0.268 26 E C -1.164 175.383 176.600 -0.089 0.000 0.885 26 E CA -0.613 55.797 56.400 0.017 0.000 0.767 26 E CB 1.775 31.469 29.700 -0.010 0.000 1.220 26 E HN 0.506 nan 8.360 nan 0.000 0.427 27 Y N 0.002 120.367 120.300 0.109 0.000 2.570 27 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 27 Y C 0.004 176.056 175.900 0.254 0.000 1.014 27 Y CA -1.446 56.783 58.100 0.215 0.000 1.063 27 Y CB 1.812 40.386 38.460 0.190 0.000 1.272 27 Y HN 0.553 nan 8.280 nan 0.000 0.477 28 A N 1.442 124.542 122.820 0.466 0.000 2.492 28 A HA 0.439 4.759 4.320 -0.000 0.000 0.254 28 A C 0.043 177.970 177.584 0.572 0.000 1.091 28 A CA 0.263 52.478 52.037 0.297 0.000 0.768 28 A CB -0.197 18.745 19.000 -0.097 0.000 1.028 28 A HN 0.607 nan 8.150 nan 0.000 0.498 29 T N 2.362 117.167 114.554 0.419 0.000 2.937 29 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 29 T C -0.567 174.273 174.700 0.232 0.000 0.991 29 T CA -0.436 61.862 62.100 0.330 0.000 0.990 29 T CB 0.817 69.800 68.868 0.192 0.000 0.991 29 T HN 0.903 nan 8.240 nan 0.000 0.440 30 V N 4.331 124.279 119.914 0.056 0.000 2.740 30 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 30 V C 0.655 176.677 176.094 -0.120 0.000 1.054 30 V CA 0.485 62.719 62.300 -0.110 0.000 1.106 30 V CB 1.270 32.668 31.823 -0.708 0.000 0.957 30 V HN 1.038 nan 8.190 nan 0.000 0.486 31 E N 3.687 123.844 120.200 -0.073 0.000 3.521 31 E HA 0.396 4.746 4.350 -0.000 0.000 0.183 31 E C -0.056 176.491 176.600 -0.089 0.000 0.981 31 E CA 0.490 56.858 56.400 -0.053 0.000 1.349 31 E CB 0.585 30.285 29.700 -0.001 0.000 1.102 31 E HN 1.147 nan 8.360 nan 0.000 0.449 32 G N 0.774 109.482 108.800 -0.152 0.000 2.784 32 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 32 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 32 G C -0.186 174.450 174.900 -0.440 0.000 1.156 32 G CA -0.564 44.395 45.100 -0.236 0.000 0.757 32 G HN 0.331 nan 8.290 nan 0.000 0.642 33 A N 2.485 124.859 122.820 -0.743 0.000 2.540 33 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 33 A C 1.651 179.044 177.584 -0.318 0.000 1.061 33 A CA 1.301 52.844 52.037 -0.823 0.000 0.758 33 A CB -0.030 18.537 19.000 -0.721 0.000 0.991 33 A HN 2.016 nan 8.150 nan 0.000 0.502 34 R N -0.234 120.143 120.500 -0.205 0.000 3.758 34 R HA -0.148 4.192 4.340 -0.000 0.000 0.299 34 R C -0.439 175.820 176.300 -0.067 0.000 1.182 34 R CA 1.465 57.516 56.100 -0.082 0.000 0.809 34 R CB -2.298 27.971 30.300 -0.052 0.000 1.249 34 R HN 0.935 nan 8.270 nan 0.000 0.497 35 Q N -0.296 119.451 119.800 -0.087 0.000 2.416 35 Q HA 0.569 4.909 4.340 -0.000 0.000 0.279 35 Q C -2.542 173.435 176.000 -0.037 0.000 1.101 35 Q CA -2.357 53.413 55.803 -0.055 0.000 0.830 35 Q CB 1.441 30.141 28.738 -0.063 0.000 1.402 35 Q HN -0.169 nan 8.270 nan 0.000 0.445 36 P HA 0.032 nan 4.420 nan 0.000 0.268 36 P C -0.522 176.752 177.300 -0.043 0.000 1.205 36 P CA -0.065 63.012 63.100 -0.039 0.000 0.771 36 P CB 0.467 32.147 31.700 -0.034 0.000 0.858 37 V N 4.564 124.428 119.914 -0.083 0.000 2.715 37 V HA 0.088 4.208 4.120 -0.000 0.000 0.299 37 V C 0.797 176.851 176.094 -0.066 0.000 1.054 37 V CA 0.245 62.511 62.300 -0.058 0.000 1.077 37 V CB 0.188 31.871 31.823 -0.233 0.000 0.972 37 V HN 0.468 nan 8.190 nan 0.000 0.484 38 K N 2.877 123.280 120.400 0.005 0.000 2.166 38 K HA 0.780 5.100 4.320 -0.000 0.000 0.245 38 K C -0.386 176.227 176.600 0.022 0.000 0.967 38 K CA -0.616 55.667 56.287 -0.006 0.000 0.863 38 K CB 2.156 34.651 32.500 -0.009 0.000 1.107 38 K HN 0.687 nan 8.250 nan 0.000 0.436 39 A N 2.179 125.003 122.820 0.007 0.000 2.260 39 A HA 0.454 4.774 4.320 -0.000 0.000 0.314 39 A C -0.530 177.013 177.584 -0.068 0.000 1.257 39 A CA -0.427 51.635 52.037 0.041 0.000 0.871 39 A CB 0.448 19.480 19.000 0.054 0.000 1.166 39 A HN 0.620 nan 8.150 nan 0.000 0.522 40 E N 2.567 122.718 120.200 -0.081 0.000 2.413 40 E HA 0.489 4.839 4.350 -0.000 0.000 0.277 40 E C -3.017 173.533 176.600 -0.084 0.000 0.958 40 E CA -1.727 54.475 56.400 -0.330 0.000 0.779 40 E CB 2.333 31.440 29.700 -0.988 0.000 1.278 40 E HN 0.455 nan 8.360 nan 0.000 0.456 41 P HA 0.067 nan 4.420 nan 0.000 0.276 41 P C 0.034 177.474 177.300 0.233 0.000 1.252 41 P CA -0.388 62.810 63.100 0.162 0.000 0.802 41 P CB 0.745 32.531 31.700 0.142 0.000 1.035 42 S N 0.512 116.340 115.700 0.214 0.000 4.120 42 S HA 0.207 4.677 4.470 -0.000 0.000 0.215 42 S C 0.311 175.043 174.600 0.220 0.000 1.347 42 S CA -0.230 58.029 58.200 0.097 0.000 0.889 42 S CB -1.803 61.296 63.200 -0.170 0.000 1.585 42 S HN 0.601 nan 8.310 nan 0.000 0.447 43 T N 0.798 115.539 114.554 0.311 0.000 2.907 43 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 43 T C -2.267 172.547 174.700 0.190 0.000 1.066 43 T CA -1.913 60.324 62.100 0.228 0.000 1.012 43 T CB 1.180 70.198 68.868 0.249 0.000 1.184 43 T HN -0.030 nan 8.240 nan 0.000 0.522 44 P HA -0.002 nan 4.420 nan 0.000 0.216 44 P C -1.516 175.726 177.300 -0.096 0.000 1.153 44 P CA 1.296 64.388 63.100 -0.014 0.000 0.858 44 P CB -1.230 30.438 31.700 -0.055 0.000 0.789 45 P HA -0.050 nan 4.420 nan 0.000 0.226 45 P C 0.630 177.485 177.300 -0.741 0.000 1.153 45 P CA 1.166 63.890 63.100 -0.627 0.000 0.777 45 P CB -0.288 30.790 31.700 -1.036 0.000 0.794 46 F N -4.255 115.751 119.950 0.093 0.000 2.740 46 F HA 0.250 4.777 4.527 -0.000 0.000 0.304 46 F C 1.839 177.687 175.800 0.081 0.000 1.098 46 F CA -0.589 57.459 58.000 0.080 0.000 1.258 46 F CB -1.067 37.985 39.000 0.087 0.000 1.061 46 F HN -0.237 nan 8.300 nan 0.000 0.598 47 F N 2.315 122.338 119.950 0.121 0.000 2.063 47 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 47 F C 2.085 177.908 175.800 0.037 0.000 1.105 47 F CA 2.203 60.233 58.000 0.050 0.000 1.215 47 F CB -0.355 38.647 39.000 0.004 0.000 0.972 47 F HN 0.023 nan 8.300 nan 0.000 0.483 48 E N -0.720 119.534 120.200 0.090 0.000 2.338 48 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 48 E C 1.682 178.285 176.600 0.006 0.000 1.007 48 E CA 0.659 57.066 56.400 0.011 0.000 0.849 48 E CB -0.134 29.621 29.700 0.091 0.000 0.774 48 E HN 0.403 nan 8.360 nan 0.000 0.506 49 R N 0.344 120.846 120.500 0.003 0.000 2.426 49 R HA 0.107 4.446 4.340 -0.000 0.000 0.263 49 R C 0.905 177.123 176.300 -0.137 0.000 0.961 49 R CA 0.172 56.228 56.100 -0.074 0.000 1.086 49 R CB 0.386 30.635 30.300 -0.085 0.000 1.186 49 R HN 0.125 nan 8.270 nan 0.000 0.537 50 Q N -0.196 119.523 119.800 -0.135 0.000 2.194 50 Q HA 0.220 4.560 4.340 -0.000 0.000 0.214 50 Q C -0.597 175.344 176.000 -0.098 0.000 0.838 50 Q CA -0.056 55.722 55.803 -0.043 0.000 0.972 50 Q CB 0.964 29.671 28.738 -0.052 0.000 1.131 50 Q HN 0.171 nan 8.270 nan 0.000 0.498 51 I N 0.459 120.856 120.570 -0.289 0.000 2.359 51 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 51 I C -0.931 174.973 176.117 -0.355 0.000 0.987 51 I CA -0.225 60.948 61.300 -0.211 0.000 1.225 51 I CB 0.723 38.591 38.000 -0.220 0.000 1.366 51 I HN -0.033 nan 8.210 nan 0.000 0.466 52 W N 4.257 125.571 121.300 0.022 0.000 3.022 52 W HA 0.563 5.223 4.660 -0.000 0.000 0.335 52 W C -0.587 175.945 176.519 0.022 0.000 1.133 52 W CA -0.777 56.579 57.345 0.019 0.000 1.219 52 W CB 1.331 30.768 29.460 -0.039 0.000 1.409 52 W HN 0.236 nan 8.180 nan 0.000 0.507 53 Q N 2.035 121.969 119.800 0.224 0.000 2.303 53 Q HA 0.622 4.962 4.340 -0.000 0.000 0.257 53 Q C -1.540 174.553 176.000 0.156 0.000 0.941 53 Q CA -0.340 55.551 55.803 0.147 0.000 0.931 53 Q CB 1.368 30.131 28.738 0.042 0.000 1.215 53 Q HN 0.375 nan 8.270 nan 0.000 0.437 54 V N 4.357 124.378 119.914 0.179 0.000 2.435 54 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 54 V C -0.482 175.647 176.094 0.058 0.000 1.030 54 V CA -0.504 61.844 62.300 0.080 0.000 0.881 54 V CB 1.912 33.755 31.823 0.033 0.000 0.983 54 V HN 0.935 nan 8.190 nan 0.000 0.445 55 T N 4.596 119.156 114.554 0.010 0.000 2.991 55 T HA 0.392 4.742 4.350 -0.000 0.000 0.303 55 T C -0.406 174.287 174.700 -0.012 0.000 1.015 55 T CA -0.637 61.468 62.100 0.008 0.000 1.007 55 T CB 1.439 70.317 68.868 0.017 0.000 1.034 55 T HN 0.624 nan 8.240 nan 0.000 0.446 56 R N 2.776 123.264 120.500 -0.021 0.000 2.389 56 R HA 0.327 4.667 4.340 -0.000 0.000 0.295 56 R C 0.201 176.495 176.300 -0.009 0.000 1.075 56 R CA -0.013 56.072 56.100 -0.024 0.000 1.005 56 R CB 0.424 30.706 30.300 -0.030 0.000 0.987 56 R HN 0.660 nan 8.270 nan 0.000 0.452 57 N N 0.053 118.750 118.700 -0.005 0.000 2.681 57 N HA 0.147 4.887 4.740 -0.000 0.000 0.311 57 N C -1.004 174.504 175.510 -0.003 0.000 1.303 57 N CA -0.698 52.351 53.050 -0.002 0.000 0.926 57 N CB 1.257 39.745 38.487 0.002 0.000 1.136 57 N HN 0.302 nan 8.380 nan 0.000 0.592 58 S N 0.776 116.474 115.700 -0.003 0.000 2.438 58 S HA 0.183 4.653 4.470 -0.000 0.000 0.293 58 S C -1.335 173.264 174.600 -0.002 0.000 1.141 58 S CA 0.052 58.250 58.200 -0.003 0.000 1.080 58 S CB -0.336 62.862 63.200 -0.003 0.000 0.978 58 S HN 0.619 nan 8.310 nan 0.000 0.479 59 D N 3.130 123.528 120.400 -0.002 0.000 3.349 59 D HA -0.107 4.533 4.640 -0.000 0.000 0.214 59 D C 0.356 176.655 176.300 -0.002 0.000 1.293 59 D CA 0.561 54.560 54.000 -0.002 0.000 0.685 59 D CB -1.157 39.643 40.800 -0.000 0.000 0.359 59 D HN 0.718 nan 8.370 nan 0.000 0.147 60 G N 3.652 112.449 108.800 -0.005 0.000 2.872 60 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 60 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 60 G C 0.499 175.393 174.900 -0.010 0.000 0.789 60 G CA 0.396 45.489 45.100 -0.011 0.000 1.940 60 G HN 0.437 nan 8.290 nan 0.000 0.573 61 Q N 0.170 119.970 119.800 0.000 0.000 2.241 61 Q HA 0.391 4.731 4.340 -0.000 0.000 0.254 61 Q C -0.207 175.803 176.000 0.017 0.000 0.917 61 Q CA -0.312 55.500 55.803 0.016 0.000 0.919 61 Q CB 1.530 30.282 28.738 0.023 0.000 1.237 61 Q HN 0.317 nan 8.270 nan 0.000 0.434 62 S N 0.979 116.696 115.700 0.028 0.000 2.654 62 S HA 0.523 4.992 4.470 -0.000 0.000 0.283 62 S C -0.093 174.559 174.600 0.086 0.000 1.180 62 S CA -0.805 57.406 58.200 0.017 0.000 1.021 62 S CB 1.409 64.573 63.200 -0.061 0.000 1.018 62 S HN 0.676 nan 8.310 nan 0.000 0.532 63 T N -0.977 113.609 114.554 0.053 0.000 2.940 63 T HA 0.755 5.105 4.350 -0.000 0.000 0.288 63 T C -0.482 174.214 174.700 -0.007 0.000 1.033 63 T CA -0.764 61.386 62.100 0.083 0.000 1.033 63 T CB 0.453 69.364 68.868 0.072 0.000 1.079 63 T HN 0.457 nan 8.240 nan 0.000 0.496 64 I N 1.822 122.350 120.570 -0.071 0.000 2.466 64 I HA 0.386 4.556 4.170 -0.000 0.000 0.279 64 I C -0.271 175.882 176.117 0.059 0.000 1.033 64 I CA -0.781 60.371 61.300 -0.248 0.000 1.123 64 I CB 1.360 38.718 38.000 -1.070 0.000 1.237 64 I HN 0.513 nan 8.210 nan 0.000 0.460 65 K N 4.728 125.268 120.400 0.234 0.000 2.259 65 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 65 K C -1.240 175.582 176.600 0.369 0.000 0.942 65 K CA -0.985 55.497 56.287 0.325 0.000 0.816 65 K CB 2.579 35.157 32.500 0.130 0.000 1.155 65 K HN 0.278 nan 8.250 nan 0.000 0.428 66 Y N 2.306 122.660 120.300 0.089 0.000 2.313 66 Y HA 0.090 4.640 4.550 -0.000 0.000 0.332 66 Y C -0.092 175.655 175.900 -0.254 0.000 1.071 66 Y CA -0.162 57.763 58.100 -0.291 0.000 1.169 66 Y CB 0.867 39.091 38.460 -0.394 0.000 1.192 66 Y HN 0.460 nan 8.280 nan 0.000 0.487 67 Q N 3.702 123.007 119.800 -0.824 0.000 2.306 67 Q HA 0.573 4.913 4.340 -0.000 0.000 0.241 67 Q C 0.063 175.739 176.000 -0.540 0.000 0.948 67 Q CA 0.213 55.684 55.803 -0.553 0.000 0.886 67 Q CB 1.317 29.840 28.738 -0.359 0.000 1.227 67 Q HN 1.070 nan 8.270 nan 0.000 0.457 68 G N -0.369 108.256 108.800 -0.292 0.000 2.353 68 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.615 68 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.615 68 G C -0.258 174.578 174.900 -0.106 0.000 1.280 68 G CA -0.577 44.416 45.100 -0.177 0.000 1.000 68 G HN 0.729 nan 8.290 nan 0.000 0.516 69 L N -0.214 120.998 121.223 -0.018 0.000 4.496 69 L HA -0.315 4.025 4.340 -0.000 0.000 0.419 69 L C 1.871 178.782 176.870 0.069 0.000 1.139 69 L CA 1.363 56.249 54.840 0.077 0.000 0.975 69 L CB -0.967 41.163 42.059 0.119 0.000 2.099 69 L HN 1.198 nan 8.230 nan 0.000 0.818 70 N N -1.152 117.548 118.700 -0.001 0.000 2.487 70 N HA -0.389 4.351 4.740 -0.000 0.000 0.158 70 N C 0.922 176.401 175.510 -0.051 0.000 0.280 70 N CA 3.312 56.348 53.050 -0.024 0.000 1.652 70 N CB -0.809 37.675 38.487 -0.004 0.000 1.266 70 N HN 0.621 nan 8.380 nan 0.000 0.411 71 A N 0.711 123.484 122.820 -0.078 0.000 2.930 71 A HA 0.322 4.642 4.320 -0.000 0.000 0.213 71 A C -1.449 175.983 177.584 -0.253 0.000 2.276 71 A CA 1.092 53.040 52.037 -0.149 0.000 1.182 71 A CB -1.190 17.726 19.000 -0.141 0.000 1.301 71 A HN 0.479 nan 8.150 nan 0.000 0.481 72 P HA 0.010 nan 4.420 nan 0.000 0.236 72 P C -0.465 176.437 177.300 -0.663 0.000 1.172 72 P CA 0.813 63.540 63.100 -0.621 0.000 0.759 72 P CB -0.221 30.992 31.700 -0.811 0.000 0.843 73 F N -0.131 119.835 119.950 0.027 0.000 2.831 73 F HA 0.263 4.790 4.527 -0.000 0.000 0.355 73 F C 0.491 176.309 175.800 0.030 0.000 1.341 73 F CA -1.334 56.699 58.000 0.055 0.000 1.201 73 F CB -0.210 38.834 39.000 0.072 0.000 1.058 73 F HN -0.242 nan 8.300 nan 0.000 0.514 74 E N 1.884 122.135 120.200 0.085 0.000 2.217 74 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 74 E C -0.711 175.949 176.600 0.100 0.000 1.068 74 E CA -0.254 56.152 56.400 0.011 0.000 0.882 74 E CB 0.780 30.483 29.700 0.006 0.000 1.039 74 E HN 0.450 nan 8.360 nan 0.000 0.418 75 Y N 0.714 121.124 120.300 0.183 0.000 2.457 75 Y HA 0.809 5.359 4.550 -0.000 0.000 0.333 75 Y C 0.460 176.521 175.900 0.270 0.000 1.119 75 Y CA -1.020 57.198 58.100 0.197 0.000 1.143 75 Y CB 1.539 40.104 38.460 0.175 0.000 1.230 75 Y HN 0.483 nan 8.280 nan 0.000 0.469 76 G N 0.627 109.724 108.800 0.495 0.000 2.561 76 G HA2 0.372 4.332 3.960 -0.000 0.000 0.310 76 G HA3 0.372 4.332 3.960 -0.000 0.000 0.310 76 G C -1.866 173.367 174.900 0.556 0.000 1.292 76 G CA -1.258 44.182 45.100 0.566 0.000 0.811 76 G HN 0.439 nan 8.290 nan 0.000 0.482 77 F N 1.369 121.433 119.950 0.189 0.000 2.604 77 F HA 0.494 5.020 4.527 -0.000 0.000 0.393 77 F C 1.080 177.052 175.800 0.287 0.000 1.043 77 F CA 0.320 58.382 58.000 0.103 0.000 1.227 77 F CB 0.925 39.813 39.000 -0.188 0.000 1.016 77 F HN 0.285 nan 8.300 nan 0.000 0.556 78 S N 3.319 119.281 115.700 0.436 0.000 2.556 78 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 78 S C -1.580 173.210 174.600 0.318 0.000 1.135 78 S CA -0.576 57.760 58.200 0.227 0.000 0.858 78 S CB 1.118 64.399 63.200 0.134 0.000 1.114 78 S HN 0.437 nan 8.310 nan 0.000 0.468 79 Y N 0.553 120.968 120.300 0.193 0.000 2.597 79 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 79 Y C -0.198 175.696 175.900 -0.010 0.000 1.097 79 Y CA -0.890 57.237 58.100 0.045 0.000 1.037 79 Y CB 0.802 39.103 38.460 -0.266 0.000 1.305 79 Y HN 0.573 nan 8.280 nan 0.000 0.463 80 D N 0.089 120.607 120.400 0.198 0.000 3.029 80 D HA 0.187 4.826 4.640 -0.000 0.000 0.181 80 D C -0.450 175.921 176.300 0.120 0.000 1.356 80 D CA 0.537 54.614 54.000 0.128 0.000 1.532 80 D CB 0.137 40.980 40.800 0.071 0.000 1.204 80 D HN 0.700 nan 8.370 nan 0.000 0.184 84 Q N 1.357 120.622 119.800 -0.891 0.000 2.308 84 Q HA -0.004 4.336 4.340 -0.000 0.000 0.313 84 Q C -0.111 175.810 176.000 -0.132 0.000 1.075 84 Q CA 1.718 57.262 55.803 -0.431 0.000 0.995 84 Q CB -0.146 28.371 28.738 -0.368 0.000 1.107 84 Q HN 0.611 nan 8.270 nan 0.000 0.380 85 N N 0.607 119.312 118.700 0.008 0.000 2.828 85 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 85 N C -0.950 174.593 175.510 0.055 0.000 1.044 85 N CA 1.026 54.094 53.050 0.029 0.000 0.851 85 N CB -1.730 36.751 38.487 -0.012 0.000 1.136 85 N HN 0.694 nan 8.380 nan 0.000 0.572 86 A N 1.210 124.101 122.820 0.119 0.000 2.498 86 A HA 0.373 4.692 4.320 -0.000 0.000 0.239 86 A C -1.685 176.012 177.584 0.188 0.000 1.068 86 A CA -0.546 51.587 52.037 0.161 0.000 0.766 86 A CB 0.185 19.316 19.000 0.217 0.000 1.003 86 A HN 0.048 nan 8.150 nan 0.000 0.497 87 P HA 0.222 nan 4.420 nan 0.000 0.275 87 P C 0.007 177.331 177.300 0.040 0.000 1.227 87 P CA -0.108 63.004 63.100 0.020 0.000 0.781 87 P CB 0.792 32.496 31.700 0.007 0.000 0.906 91 G N 0.067 108.997 108.800 0.217 0.000 3.195 91 G HA2 0.557 4.517 3.960 -0.000 0.000 0.217 91 G HA3 0.557 4.517 3.960 -0.000 0.000 0.217 91 G C -0.855 174.172 174.900 0.212 0.000 1.166 91 G CA -0.004 45.202 45.100 0.176 0.000 0.812 91 G HN 0.606 nan 8.290 nan 0.000 0.617 92 D N 1.443 121.923 120.400 0.134 0.000 2.434 92 D HA 0.354 4.994 4.640 -0.000 0.000 0.252 92 D C -2.136 174.210 176.300 0.077 0.000 1.185 92 D CA -0.870 53.193 54.000 0.106 0.000 0.886 92 D CB 0.844 41.676 40.800 0.054 0.000 1.148 92 D HN -0.081 nan 8.370 nan 0.000 0.483 93 P HA -0.041 nan 4.420 nan 0.000 0.253 93 P C -0.766 176.549 177.300 0.025 0.000 1.170 93 P CA 0.183 63.356 63.100 0.123 0.000 0.806 93 P CB 0.318 32.090 31.700 0.120 0.000 0.775 94 K N 2.815 123.196 120.400 -0.030 0.000 2.090 94 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 94 K C 0.539 177.049 176.600 -0.150 0.000 0.995 94 K CA -0.650 55.456 56.287 -0.302 0.000 0.914 94 K CB 0.793 32.658 32.500 -1.058 0.000 1.057 94 K HN 0.410 nan 8.250 nan 0.000 0.462 95 E N 1.025 121.119 120.200 -0.176 0.000 2.283 95 E HA 0.237 4.587 4.350 -0.000 0.000 0.278 95 E C -0.755 175.759 176.600 -0.143 0.000 1.027 95 E CA -0.283 56.093 56.400 -0.038 0.000 0.843 95 E CB 0.703 30.404 29.700 0.001 0.000 1.062 95 E HN 0.265 nan 8.360 nan 0.000 0.401 96 Y N 0.648 121.025 120.300 0.129 0.000 2.602 96 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 96 Y C 0.044 175.971 175.900 0.044 0.000 1.029 96 Y CA -0.978 57.200 58.100 0.128 0.000 1.080 96 Y CB 1.236 39.781 38.460 0.142 0.000 1.284 96 Y HN 0.326 nan 8.280 nan 0.000 0.485 97 I N 3.489 124.185 120.570 0.210 0.000 2.330 97 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 97 I C -1.294 174.886 176.117 0.105 0.000 1.001 97 I CA -0.745 60.618 61.300 0.105 0.000 1.193 97 I CB 0.895 38.938 38.000 0.071 0.000 1.345 97 I HN 0.180 nan 8.210 nan 0.000 0.461 98 L N 6.714 127.956 121.223 0.032 0.000 2.275 98 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 98 L C 0.000 176.950 176.870 0.133 0.000 1.046 98 L CA -0.135 54.717 54.840 0.020 0.000 0.805 98 L CB 0.981 42.867 42.059 -0.289 0.000 1.193 98 L HN 0.615 nan 8.230 nan 0.000 0.426 99 Q N 3.659 123.568 119.800 0.182 0.000 2.341 99 Q HA 0.318 4.658 4.340 -0.000 0.000 0.268 99 Q C -0.934 175.084 176.000 0.030 0.000 1.013 99 Q CA -0.718 55.154 55.803 0.115 0.000 0.798 99 Q CB 1.826 30.593 28.738 0.048 0.000 1.253 99 Q HN 0.553 nan 8.270 nan 0.000 0.457 100 L N 5.672 126.828 121.223 -0.112 0.000 2.513 100 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 100 L C -0.357 176.330 176.870 -0.306 0.000 1.187 100 L CA 0.551 55.068 54.840 -0.538 0.000 0.895 100 L CB 0.886 42.680 42.059 -0.442 0.000 1.147 100 L HN 0.664 nan 8.230 nan 0.000 0.483 101 V N 7.785 127.515 119.914 -0.307 0.000 2.530 101 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 101 V C -2.012 173.987 176.094 -0.160 0.000 1.048 101 V CA -1.512 60.683 62.300 -0.174 0.000 0.997 101 V CB 0.932 32.678 31.823 -0.128 0.000 0.987 101 V HN 0.800 nan 8.190 nan 0.000 0.477 102 P HA 0.164 nan 4.420 nan 0.000 0.268 102 P C 0.173 177.425 177.300 -0.079 0.000 1.205 102 P CA 0.588 63.633 63.100 -0.090 0.000 0.771 102 P CB 1.335 32.994 31.700 -0.068 0.000 0.858 103 S N -1.266 114.394 115.700 -0.068 0.000 3.391 103 S HA -0.081 4.389 4.470 -0.000 0.000 0.283 103 S C 0.239 174.805 174.600 -0.057 0.000 1.272 103 S CA 1.081 59.249 58.200 -0.053 0.000 0.912 103 S CB -1.883 61.289 63.200 -0.046 0.000 1.109 103 S HN 0.810 nan 8.310 nan 0.000 0.648 104 T N 0.454 114.961 114.554 -0.078 0.000 2.916 104 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 104 T C 1.032 175.677 174.700 -0.091 0.000 1.119 104 T CA 0.007 62.058 62.100 -0.082 0.000 1.008 104 T CB 1.836 70.631 68.868 -0.122 0.000 1.129 104 T HN 0.230 nan 8.240 nan 0.000 0.480 105 T N -1.656 112.870 114.554 -0.047 0.000 3.014 105 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 105 T C 0.647 175.352 174.700 0.007 0.000 1.060 105 T CA 0.482 62.571 62.100 -0.018 0.000 1.040 105 T CB 0.036 68.924 68.868 0.034 0.000 0.971 105 T HN 0.653 nan 8.240 nan 0.000 0.497 106 D N 0.176 120.581 120.400 0.008 0.000 2.615 106 D HA 0.171 4.811 4.640 -0.000 0.000 0.274 106 D C -0.456 175.955 176.300 0.184 0.000 1.512 106 D CA -0.387 53.717 54.000 0.174 0.000 0.803 106 D CB -0.391 40.564 40.800 0.259 0.000 1.182 106 D HN 0.277 nan 8.370 nan 0.000 0.473 107 V N 1.466 121.335 119.914 -0.075 0.000 2.407 107 V HA 0.442 4.561 4.120 -0.000 0.000 0.278 107 V C -0.901 175.050 176.094 -0.240 0.000 1.037 107 V CA -0.361 61.938 62.300 -0.001 0.000 0.900 107 V CB 0.602 32.398 31.823 -0.044 0.000 0.983 107 V HN 0.062 nan 8.190 nan 0.000 0.459 108 Y N 3.720 124.095 120.300 0.125 0.000 2.462 108 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 108 Y C 0.224 176.231 175.900 0.178 0.000 0.976 108 Y CA -0.866 57.267 58.100 0.055 0.000 1.044 108 Y CB 1.862 40.220 38.460 -0.170 0.000 1.230 108 Y HN 0.422 nan 8.280 nan 0.000 0.455 109 I N 4.359 125.071 120.570 0.236 0.000 2.395 109 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 109 I C -0.431 175.852 176.117 0.276 0.000 1.023 109 I CA -0.182 61.258 61.300 0.233 0.000 1.350 109 I CB 0.716 38.780 38.000 0.107 0.000 1.409 109 I HN 0.444 nan 8.210 nan 0.000 0.507 110 I N 7.321 128.093 120.570 0.337 0.000 2.306 110 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 110 I C 0.136 176.407 176.117 0.255 0.000 1.036 110 I CA -0.428 61.011 61.300 0.232 0.000 1.221 110 I CB 0.403 38.455 38.000 0.086 0.000 1.385 110 I HN 0.461 nan 8.210 nan 0.000 0.472 111 R N 4.641 125.297 120.500 0.261 0.000 2.460 111 R HA 0.664 5.003 4.340 -0.000 0.000 0.303 111 R C -0.270 176.208 176.300 0.296 0.000 0.968 111 R CA -0.761 55.482 56.100 0.238 0.000 0.889 111 R CB 2.083 32.457 30.300 0.123 0.000 1.123 111 R HN 0.675 nan 8.270 nan 0.000 0.455 112 A N 4.746 127.672 122.820 0.178 0.000 2.409 112 A HA 0.242 4.562 4.320 -0.000 0.000 0.262 112 A C -1.926 175.551 177.584 -0.178 0.000 1.113 112 A CA -1.334 50.617 52.037 -0.142 0.000 0.790 112 A CB -0.047 18.686 19.000 -0.444 0.000 1.046 112 A HN 0.457 nan 8.150 nan 0.000 0.496 113 P HA 0.176 nan 4.420 nan 0.000 0.249 113 P C -0.511 176.702 177.300 -0.144 0.000 1.737 113 P CA 0.553 63.589 63.100 -0.107 0.000 1.128 113 P CB -0.014 31.653 31.700 -0.054 0.000 1.942 114 I N 1.621 122.099 120.570 -0.154 0.000 3.336 114 I HA 0.141 4.311 4.170 -0.000 0.000 0.323 114 I C 1.524 177.575 176.117 -0.110 0.000 1.520 114 I CA 0.094 61.301 61.300 -0.155 0.000 0.959 114 I CB 0.502 38.351 38.000 -0.251 0.000 1.463 114 I HN -0.138 nan 8.210 nan 0.000 0.571 115 Q N 0.113 119.868 119.800 -0.075 0.000 2.119 115 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 115 Q C 1.785 177.763 176.000 -0.036 0.000 0.972 115 Q CA 1.484 57.256 55.803 -0.052 0.000 0.847 115 Q CB -0.069 28.649 28.738 -0.034 0.000 0.903 115 Q HN 0.374 nan 8.270 nan 0.000 0.433 116 R N -0.295 120.186 120.500 -0.032 0.000 2.397 116 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 116 R C 1.434 177.724 176.300 -0.017 0.000 1.102 116 R CA 0.615 56.703 56.100 -0.020 0.000 1.040 116 R CB -0.221 30.068 30.300 -0.018 0.000 0.844 116 R HN 0.103 nan 8.270 nan 0.000 0.478 117 V N -0.191 119.709 119.914 -0.023 0.000 3.306 117 V HA 0.049 4.169 4.120 -0.000 0.000 0.264 117 V C 1.590 177.685 176.094 0.001 0.000 1.149 117 V CA 1.420 63.713 62.300 -0.012 0.000 1.143 117 V CB 0.153 31.963 31.823 -0.021 0.000 0.767 117 V HN 0.686 nan 8.190 nan 0.000 0.476 118 G N 0.548 109.346 108.800 -0.004 0.000 2.175 118 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 118 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 118 G C 0.211 175.121 174.900 0.016 0.000 0.982 118 G CA 0.284 45.389 45.100 0.008 0.000 0.641 118 G HN 1.196 nan 8.290 nan 0.000 0.527 119 V N -2.880 117.033 119.914 -0.001 0.000 2.962 119 V HA 0.835 4.955 4.120 -0.000 0.000 0.313 119 V C -1.006 175.050 176.094 -0.064 0.000 1.099 119 V CA -1.446 60.852 62.300 -0.003 0.000 0.971 119 V CB 2.273 34.120 31.823 0.039 0.000 1.028 119 V HN 0.040 nan 8.190 nan 0.000 0.430 120 D N 2.277 122.666 120.400 -0.017 0.000 2.249 120 D HA 0.529 5.169 4.640 -0.000 0.000 0.246 120 D C -0.578 175.656 176.300 -0.111 0.000 1.114 120 D CA 0.005 53.997 54.000 -0.015 0.000 0.854 120 D CB 2.124 42.981 40.800 0.095 0.000 1.132 120 D HN 0.503 nan 8.370 nan 0.000 0.461 121 V N 3.153 122.943 119.914 -0.206 0.000 2.357 121 V HA 0.249 4.369 4.120 -0.000 0.000 0.284 121 V C 0.072 176.181 176.094 0.025 0.000 1.018 121 V CA -0.574 61.518 62.300 -0.346 0.000 0.841 121 V CB 1.366 32.838 31.823 -0.585 0.000 0.991 121 V HN 0.390 nan 8.190 nan 0.000 0.437 122 E N 3.058 123.384 120.200 0.211 0.000 2.288 122 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 122 E C -1.211 175.583 176.600 0.324 0.000 0.885 122 E CA -0.976 55.615 56.400 0.318 0.000 0.767 122 E CB 2.921 32.843 29.700 0.369 0.000 1.220 122 E HN 0.386 nan 8.360 nan 0.000 0.427 123 V N 2.660 122.731 119.914 0.262 0.000 2.415 123 V HA 0.316 4.436 4.120 -0.000 0.000 0.267 123 V C 0.610 176.936 176.094 0.386 0.000 1.042 123 V CA 0.351 62.713 62.300 0.103 0.000 1.000 123 V CB 0.349 32.066 31.823 -0.176 0.000 1.015 123 V HN 0.798 nan 8.190 nan 0.000 0.478 124 G N 3.933 112.888 108.800 0.259 0.000 3.217 124 G HA2 0.751 4.711 3.960 -0.000 0.000 0.213 124 G HA3 0.751 4.711 3.960 -0.000 0.000 0.213 124 G C -1.142 173.887 174.900 0.215 0.000 1.294 124 G CA -0.603 44.673 45.100 0.293 0.000 0.987 124 G HN 0.510 nan 8.290 nan 0.000 0.584 125 V N -0.056 119.936 119.914 0.130 0.000 2.808 125 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 125 V C -0.936 175.178 176.094 0.035 0.000 1.099 125 V CA -0.609 61.738 62.300 0.078 0.000 0.920 125 V CB 1.827 33.690 31.823 0.068 0.000 1.014 125 V HN 0.793 nan 8.190 nan 0.000 0.425 126 Q N 2.442 122.251 119.800 0.015 0.000 2.274 126 Q HA 0.566 4.906 4.340 -0.000 0.000 0.268 126 Q C 0.569 176.568 176.000 -0.002 0.000 1.015 126 Q CA 0.481 56.287 55.803 0.005 0.000 0.775 126 Q CB 1.971 30.709 28.738 0.001 0.000 1.256 126 Q HN 1.270 nan 8.270 nan 0.000 0.442 127 G N 4.532 113.330 108.800 -0.004 0.000 2.602 127 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.310 127 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.310 127 G C 0.042 174.937 174.900 -0.009 0.000 1.183 127 G CA 0.668 45.765 45.100 -0.006 0.000 0.979 127 G HN 0.743 nan 8.290 nan 0.000 0.545 128 N N 1.530 120.223 118.700 -0.012 0.000 2.351 128 N HA 0.353 5.093 4.740 -0.000 0.000 0.254 128 N C -0.659 174.840 175.510 -0.019 0.000 1.241 128 N CA -0.152 52.886 53.050 -0.019 0.000 0.883 128 N CB 0.554 39.022 38.487 -0.032 0.000 1.202 128 N HN 0.431 nan 8.380 nan 0.000 0.512 129 N N 0.088 118.778 118.700 -0.017 0.000 2.362 129 N HA 0.393 5.133 4.740 -0.000 0.000 0.298 129 N C -1.268 174.214 175.510 -0.047 0.000 1.048 129 N CA -0.603 52.426 53.050 -0.035 0.000 0.858 129 N CB 1.535 40.000 38.487 -0.036 0.000 1.218 129 N HN -0.041 nan 8.380 nan 0.000 0.488 130 L N 1.989 123.147 121.223 -0.109 0.000 2.367 130 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 130 L C -0.076 176.659 176.870 -0.225 0.000 1.129 130 L CA -0.170 54.564 54.840 -0.177 0.000 0.839 130 L CB 0.607 42.404 42.059 -0.437 0.000 1.133 130 L HN 0.407 nan 8.230 nan 0.000 0.453 131 V N 0.427 120.232 119.914 -0.183 0.000 3.102 131 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 131 V C -0.979 174.976 176.094 -0.232 0.000 1.135 131 V CA -1.137 61.056 62.300 -0.179 0.000 1.022 131 V CB 1.621 33.425 31.823 -0.032 0.000 1.056 131 V HN 0.454 nan 8.190 nan 0.000 0.436 132 Y N 1.524 121.893 120.300 0.114 0.000 2.336 132 Y HA 0.594 5.144 4.550 -0.000 0.000 0.335 132 Y C 0.630 176.671 175.900 0.234 0.000 1.046 132 Y CA -0.193 58.018 58.100 0.184 0.000 1.198 132 Y CB 1.140 39.753 38.460 0.255 0.000 1.182 132 Y HN 0.421 nan 8.280 nan 0.000 0.502 133 K N 4.123 124.700 120.400 0.295 0.000 2.206 133 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 133 K C -1.344 175.248 176.600 -0.014 0.000 0.967 133 K CA -0.731 55.617 56.287 0.102 0.000 0.844 133 K CB 1.239 33.741 32.500 0.004 0.000 1.099 133 K HN 0.395 nan 8.250 nan 0.000 0.441 134 F N 2.908 122.612 119.950 -0.410 0.000 2.410 134 F HA 0.428 4.955 4.527 -0.000 0.000 0.349 134 F C -0.083 175.419 175.800 -0.496 0.000 1.117 134 F CA -0.732 57.094 58.000 -0.289 0.000 1.104 134 F CB 0.501 39.416 39.000 -0.141 0.000 1.122 134 F HN 0.287 nan 8.300 nan 0.000 0.483 135 F N 3.208 123.207 119.950 0.082 0.000 2.556 135 F HA 0.547 5.074 4.527 -0.000 0.000 0.314 135 F C -2.414 173.410 175.800 0.039 0.000 1.106 135 F CA -2.683 55.354 58.000 0.063 0.000 0.911 135 F CB 1.652 40.671 39.000 0.032 0.000 1.190 135 F HN 0.255 nan 8.300 nan 0.000 0.448 136 P HA 0.266 nan 4.420 nan 0.000 0.271 136 P C -1.256 176.107 177.300 0.105 0.000 1.218 136 P CA -0.325 62.852 63.100 0.129 0.000 0.780 136 P CB 0.868 32.629 31.700 0.103 0.000 0.901 137 V N 0.572 120.525 119.914 0.065 0.000 2.540 137 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 137 V C -0.522 175.588 176.094 0.026 0.000 1.035 137 V CA -0.792 61.531 62.300 0.039 0.000 0.873 137 V CB 1.399 33.237 31.823 0.026 0.000 0.992 137 V HN 0.663 nan 8.190 nan 0.000 0.428 138 D N 2.150 122.560 120.400 0.018 0.000 10.631 138 D HA 0.163 4.803 4.640 -0.000 0.000 0.324 138 D C 0.316 176.616 176.300 0.001 0.000 3.157 138 D CA 0.868 54.875 54.000 0.011 0.000 2.757 138 D CB -0.484 40.327 40.800 0.017 0.000 1.248 138 D HN 1.297 nan 8.370 nan 0.000 0.953 139 G N -0.308 108.489 108.800 -0.006 0.000 1.927 139 G HA2 0.110 4.070 3.960 -0.000 0.000 0.076 139 G HA3 0.110 4.070 3.960 -0.000 0.000 0.076 139 G C 0.249 175.141 174.900 -0.013 0.000 0.850 139 G CA 0.912 46.009 45.100 -0.006 0.000 1.089 139 G HN 0.671 nan 8.290 nan 0.000 0.317 140 S N -0.362 115.325 115.700 -0.021 0.000 2.784 140 S HA 0.557 5.027 4.470 -0.000 0.000 0.266 140 S C 0.704 175.279 174.600 -0.043 0.000 1.079 140 S CA 1.386 59.570 58.200 -0.027 0.000 0.989 140 S CB 1.858 65.044 63.200 -0.022 0.000 0.926 140 S HN 2.453 nan 8.310 nan 0.000 0.497 141 G N 0.741 109.507 108.800 -0.058 0.000 2.629 141 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 141 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 141 G C 0.111 174.951 174.900 -0.100 0.000 1.232 141 G CA -0.555 44.493 45.100 -0.086 0.000 0.803 141 G HN 1.381 nan 8.290 nan 0.000 0.638 142 G N 0.102 108.815 108.800 -0.143 0.000 3.226 142 G HA2 0.250 4.210 3.960 -0.000 0.000 0.668 142 G HA3 0.250 4.210 3.960 -0.000 0.000 0.668 142 G C -0.091 174.745 174.900 -0.107 0.000 1.647 142 G CA 0.885 45.901 45.100 -0.139 0.000 1.202 142 G HN 1.787 nan 8.290 nan 0.000 0.598 143 D N 0.829 121.179 120.400 -0.084 0.000 2.325 143 D HA 0.489 5.129 4.640 -0.000 0.000 0.251 143 D C 0.913 177.108 176.300 -0.174 0.000 1.196 143 D CA -0.110 53.833 54.000 -0.095 0.000 0.866 143 D CB 0.444 41.220 40.800 -0.039 0.000 1.101 143 D HN 0.411 nan 8.370 nan 0.000 0.476 144 R N 3.853 124.216 120.500 -0.228 0.000 2.902 144 R HA 0.588 4.928 4.340 -0.000 0.000 0.258 144 R C -2.387 173.831 176.300 -0.138 0.000 1.071 144 R CA -2.073 53.817 56.100 -0.350 0.000 1.024 144 R CB 0.949 30.994 30.300 -0.425 0.000 1.184 144 R HN 0.387 nan 8.270 nan 0.000 0.492 145 P HA 0.433 nan 4.420 nan 0.000 0.288 145 P C -1.299 175.972 177.300 -0.049 0.000 1.267 145 P CA -0.323 62.762 63.100 -0.025 0.000 0.815 145 P CB 1.751 33.528 31.700 0.128 0.000 0.989 146 A N 2.654 125.331 122.820 -0.238 0.000 2.524 146 A HA 0.823 5.143 4.320 -0.000 0.000 0.286 146 A C -2.056 175.162 177.584 -0.611 0.000 1.203 146 A CA -0.635 51.309 52.037 -0.156 0.000 0.736 146 A CB 1.211 20.184 19.000 -0.045 0.000 1.322 146 A HN 0.493 nan 8.150 nan 0.000 0.424 147 W N 0.323 121.698 121.300 0.124 0.000 2.715 147 W HA 0.616 5.276 4.660 -0.000 0.000 0.331 147 W C 0.248 176.914 176.519 0.245 0.000 1.031 147 W CA -0.317 57.098 57.345 0.116 0.000 1.237 147 W CB 1.440 30.965 29.460 0.110 0.000 1.378 147 W HN 0.780 nan 8.180 nan 0.000 0.454 148 R N 2.966 123.588 120.500 0.204 0.000 2.267 148 R HA 0.373 4.713 4.340 -0.000 0.000 0.319 148 R C -1.151 175.368 176.300 0.364 0.000 1.067 148 R CA -0.215 56.053 56.100 0.281 0.000 0.936 148 R CB 0.232 30.607 30.300 0.126 0.000 1.006 148 R HN 0.339 nan 8.270 nan 0.000 0.452 149 F N 3.827 123.945 119.950 0.281 0.000 2.335 149 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 149 F C 0.303 176.367 175.800 0.439 0.000 1.122 149 F CA -0.288 57.886 58.000 0.291 0.000 1.151 149 F CB 1.592 40.588 39.000 -0.006 0.000 1.282 149 F HN 0.468 nan 8.300 nan 0.000 0.513 150 T N 1.086 115.948 114.554 0.513 0.000 2.758 150 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 150 T C -0.020 174.822 174.700 0.237 0.000 0.981 150 T CA -1.026 61.298 62.100 0.373 0.000 0.965 150 T CB 1.135 70.165 68.868 0.270 0.000 0.927 150 T HN 0.475 nan 8.240 nan 0.000 0.448 151 R N 2.249 122.772 120.500 0.038 0.000 2.638 151 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 151 R C 0.774 176.962 176.300 -0.186 0.000 1.006 151 R CA 0.077 55.932 56.100 -0.408 0.000 1.088 151 R CB 0.259 30.366 30.300 -0.322 0.000 0.950 151 R HN 0.657 nan 8.270 nan 0.000 0.419 152 E N 0.000 120.054 120.200 -0.244 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 152 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440