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 3ngf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPRFAANLST MFNEVPFLER FRLAAEAGFG GVEFLFPYDF DADVIARELK DATA SEQUENCE QHNLTQVLFN MPPGDWAAGE RGMAAISGRE QEFRDNVDIA LHYALALDCR DATA SEQUENCE TLHAMSGITE GLDRKACEET FIENFRYAAD KLAPHGITVL VEPLNTRNMP DATA SEQUENCE GYFIVHQLEA VGLVKRVNRP NVAVQLDLYH AQIMDGDLTR LIEKMNGAFS DATA SEQUENCE HVQIASVPDR HEPDEGELNY PYLFSVLESV GYRGWVGCEY NPRGKTESGL DATA SEQUENCE AWFAPYRD 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.766 32.600 0.277 0.000 1.302 2 P HA 0.641 nan 4.420 nan 0.000 0.272 2 P C -0.765 176.214 177.300 -0.536 0.000 1.230 2 P CA -0.411 62.432 63.100 -0.427 0.000 0.788 2 P CB 0.411 31.655 31.700 -0.760 0.000 0.949 3 R N 0.992 121.150 120.500 -0.569 0.000 2.346 3 R HA 0.623 4.957 4.340 -0.009 0.000 0.311 3 R C -1.049 175.083 176.300 -0.279 0.000 0.983 3 R CA -0.546 55.298 56.100 -0.427 0.000 0.880 3 R CB 0.514 30.374 30.300 -0.732 0.000 1.100 3 R HN 0.195 nan 8.270 nan 0.000 0.453 4 F N 1.295 121.473 119.950 0.380 0.000 2.443 4 F HA 0.590 5.111 4.527 -0.010 0.000 0.335 4 F C 0.251 176.486 175.800 0.724 0.000 1.104 4 F CA -0.871 57.440 58.000 0.518 0.000 1.013 4 F CB 2.221 41.513 39.000 0.487 0.000 1.136 4 F HN 0.711 nan 8.300 nan 0.000 0.470 5 A N 2.075 125.293 122.820 0.663 0.000 2.303 5 A HA 0.792 5.107 4.320 -0.009 0.000 0.320 5 A C -0.468 177.090 177.584 -0.044 0.000 1.192 5 A CA -0.755 51.443 52.037 0.268 0.000 0.821 5 A CB 0.498 19.527 19.000 0.048 0.000 1.188 5 A HN 0.923 nan 8.150 nan 0.000 0.492 6 A N 2.938 125.449 122.820 -0.515 0.000 2.488 6 A HA 0.367 4.681 4.320 -0.009 0.000 0.249 6 A C 0.419 177.773 177.584 -0.384 0.000 1.083 6 A CA -0.346 51.201 52.037 -0.817 0.000 0.768 6 A CB -0.079 18.247 19.000 -1.124 0.000 1.017 6 A HN 0.809 nan 8.150 nan 0.000 0.496 7 N N 2.975 121.481 118.700 -0.323 0.000 2.415 7 N HA 0.166 4.900 4.740 -0.009 0.000 0.246 7 N C 0.490 175.907 175.510 -0.155 0.000 1.078 7 N CA -0.159 52.772 53.050 -0.200 0.000 0.942 7 N CB 0.605 38.986 38.487 -0.176 0.000 1.140 7 N HN 0.642 nan 8.380 nan 0.000 0.501 8 L N 1.953 123.133 121.223 -0.071 0.000 2.610 8 L HA 0.013 4.348 4.340 -0.009 0.000 0.232 8 L C 1.775 178.677 176.870 0.053 0.000 1.149 8 L CA 0.196 55.000 54.840 -0.060 0.000 0.872 8 L CB -0.051 41.843 42.059 -0.275 0.000 0.992 8 L HN 0.422 nan 8.230 nan 0.000 0.447 9 S N -0.488 115.243 115.700 0.052 0.000 2.406 9 S HA -0.095 4.370 4.470 -0.009 0.000 0.224 9 S C 2.073 176.654 174.600 -0.032 0.000 1.030 9 S CA 1.620 59.825 58.200 0.007 0.000 0.958 9 S CB 0.029 63.206 63.200 -0.039 0.000 0.811 9 S HN 0.616 nan 8.310 nan 0.000 0.489 10 T N -0.982 113.524 114.554 -0.080 0.000 3.023 10 T HA 0.381 4.725 4.350 -0.009 0.000 0.249 10 T C 0.566 175.168 174.700 -0.164 0.000 1.050 10 T CA 0.018 62.052 62.100 -0.111 0.000 1.088 10 T CB -0.072 68.710 68.868 -0.143 0.000 0.946 10 T HN 0.106 nan 8.240 nan 0.000 0.480 11 M N 0.380 119.846 119.600 -0.223 0.000 2.528 11 M HA 0.503 4.977 4.480 -0.009 0.000 0.318 11 M C -0.651 175.565 176.300 -0.140 0.000 1.195 11 M CA -0.837 54.258 55.300 -0.343 0.000 1.000 11 M CB 0.796 33.042 32.600 -0.589 0.000 1.615 11 M HN 0.077 nan 8.290 nan 0.000 0.469 12 F N -0.554 119.320 119.950 -0.127 0.000 3.084 12 F HA -0.261 4.260 4.527 -0.010 0.000 0.286 12 F C 0.625 176.379 175.800 -0.076 0.000 0.855 12 F CA 0.175 58.113 58.000 -0.104 0.000 1.091 12 F CB -2.313 36.590 39.000 -0.161 0.000 1.177 12 F HN 0.634 nan 8.300 nan 0.000 0.542 13 N N 0.422 119.146 118.700 0.041 0.000 2.521 13 N HA -0.019 4.716 4.740 -0.009 0.000 0.188 13 N C 1.473 177.010 175.510 0.046 0.000 1.146 13 N CA 0.734 53.809 53.050 0.042 0.000 0.893 13 N CB -0.076 38.423 38.487 0.019 0.000 0.975 13 N HN 0.459 nan 8.380 nan 0.000 0.451 14 E N -0.467 119.765 120.200 0.053 0.000 2.268 14 E HA -0.055 4.290 4.350 -0.009 0.000 0.195 14 E C 0.603 177.235 176.600 0.053 0.000 0.995 14 E CA 0.381 56.811 56.400 0.051 0.000 0.836 14 E CB 0.165 29.899 29.700 0.057 0.000 0.763 14 E HN 0.292 nan 8.360 nan 0.000 0.491 15 V N -3.560 116.390 119.914 0.059 0.000 3.074 15 V HA 0.594 4.708 4.120 -0.009 0.000 0.314 15 V C -2.784 173.338 176.094 0.046 0.000 1.117 15 V CA -3.177 59.148 62.300 0.041 0.000 1.014 15 V CB 1.962 33.796 31.823 0.018 0.000 1.057 15 V HN -0.267 nan 8.190 nan 0.000 0.438 16 P HA 0.195 nan 4.420 nan 0.000 0.270 16 P C 0.419 177.766 177.300 0.078 0.000 1.223 16 P CA -0.129 63.026 63.100 0.090 0.000 0.785 16 P CB 0.301 32.061 31.700 0.100 0.000 0.923 17 F N 1.672 121.591 119.950 -0.051 0.000 2.087 17 F HA -0.232 4.291 4.527 -0.006 0.000 0.299 17 F C 1.783 177.477 175.800 -0.177 0.000 1.100 17 F CA 1.814 59.702 58.000 -0.186 0.000 1.226 17 F CB -0.884 37.937 39.000 -0.299 0.000 0.983 17 F HN 0.123 nan 8.300 nan 0.000 0.479 18 L N -0.144 120.969 121.223 -0.183 0.000 2.191 18 L HA -0.198 4.137 4.340 -0.009 0.000 0.212 18 L C 2.351 179.166 176.870 -0.091 0.000 1.103 18 L CA 1.734 56.460 54.840 -0.190 0.000 0.769 18 L CB -0.760 41.253 42.059 -0.077 0.000 0.908 18 L HN 0.277 nan 8.230 nan 0.000 0.438 19 E N 0.316 120.453 120.200 -0.104 0.000 2.427 19 E HA -0.126 4.219 4.350 -0.009 0.000 0.196 19 E C 2.138 178.602 176.600 -0.227 0.000 1.028 19 E CA 0.149 56.477 56.400 -0.120 0.000 0.864 19 E CB 0.246 29.902 29.700 -0.073 0.000 0.813 19 E HN 0.405 nan 8.360 nan 0.000 0.514 20 R N -0.576 119.730 120.500 -0.323 0.000 2.148 20 R HA -0.086 4.249 4.340 -0.009 0.000 0.227 20 R C 1.809 177.707 176.300 -0.669 0.000 1.103 20 R CA 1.005 56.803 56.100 -0.504 0.000 0.983 20 R CB -0.185 29.816 30.300 -0.499 0.000 0.874 20 R HN 0.208 nan 8.270 nan 0.000 0.451 21 F N 0.743 120.368 119.950 -0.541 0.000 2.075 21 F HA -0.170 4.351 4.527 -0.010 0.000 0.297 21 F C 2.764 178.206 175.800 -0.597 0.000 1.113 21 F CA 1.355 59.068 58.000 -0.478 0.000 1.218 21 F CB -0.322 38.471 39.000 -0.345 0.000 0.984 21 F HN -0.071 nan 8.300 nan 0.000 0.472 22 R N 0.889 120.995 120.500 -0.656 0.000 2.083 22 R HA -0.162 4.173 4.340 -0.009 0.000 0.237 22 R C 2.143 178.188 176.300 -0.424 0.000 1.137 22 R CA 1.461 57.107 56.100 -0.757 0.000 0.951 22 R CB -0.525 29.388 30.300 -0.645 0.000 0.851 22 R HN 0.327 nan 8.270 nan 0.000 0.434 23 L N 0.177 121.110 121.223 -0.483 0.000 2.083 23 L HA -0.130 4.204 4.340 -0.009 0.000 0.209 23 L C 2.729 179.176 176.870 -0.706 0.000 1.083 23 L CA 1.273 55.791 54.840 -0.537 0.000 0.752 23 L CB -0.633 41.067 42.059 -0.598 0.000 0.899 23 L HN 0.349 nan 8.230 nan 0.000 0.433 24 A N 0.175 122.446 122.820 -0.916 0.000 1.873 24 A HA -0.133 4.182 4.320 -0.009 0.000 0.215 24 A C 2.552 180.154 177.584 0.029 0.000 1.186 24 A CA 1.673 53.422 52.037 -0.479 0.000 0.616 24 A CB -0.636 18.081 19.000 -0.471 0.000 0.823 24 A HN 0.387 nan 8.150 nan 0.000 0.442 25 A N -0.198 122.593 122.820 -0.048 0.000 1.902 25 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 25 A C 1.888 179.517 177.584 0.076 0.000 1.181 25 A CA 1.615 53.696 52.037 0.074 0.000 0.623 25 A CB -0.524 18.520 19.000 0.073 0.000 0.818 25 A HN 0.630 nan 8.150 nan 0.000 0.443 26 E N -0.399 119.808 120.200 0.012 0.000 2.204 26 E HA -0.030 4.314 4.350 -0.009 0.000 0.194 26 E C 1.912 178.562 176.600 0.083 0.000 0.989 26 E CA 0.695 57.115 56.400 0.033 0.000 0.824 26 E CB -0.184 29.515 29.700 -0.002 0.000 0.756 26 E HN 0.619 nan 8.360 nan 0.000 0.477 27 A N 0.158 123.070 122.820 0.154 0.000 2.208 27 A HA 0.238 4.553 4.320 -0.009 0.000 0.209 27 A C 1.659 179.368 177.584 0.208 0.000 1.161 27 A CA 0.808 52.992 52.037 0.245 0.000 0.782 27 A CB -0.120 19.177 19.000 0.494 0.000 0.816 27 A HN 0.315 nan 8.150 nan 0.000 0.477 28 G N -1.976 106.931 108.800 0.179 0.000 2.131 28 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.223 28 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.223 28 G C -0.109 174.916 174.900 0.208 0.000 0.990 28 G CA -0.109 45.066 45.100 0.125 0.000 0.671 28 G HN 0.280 nan 8.290 nan 0.000 0.521 29 F N 0.583 120.738 119.950 0.341 0.000 2.412 29 F HA 0.525 5.048 4.527 -0.008 0.000 0.348 29 F C 1.668 177.617 175.800 0.248 0.000 1.102 29 F CA 0.853 59.041 58.000 0.313 0.000 1.196 29 F CB 1.666 40.737 39.000 0.119 0.000 1.144 29 F HN 0.005 nan 8.300 nan 0.000 0.541 30 G N 1.485 110.583 108.800 0.498 0.000 2.887 30 G HA2 0.398 4.352 3.960 -0.009 0.000 0.211 30 G HA3 0.398 4.352 3.960 -0.009 0.000 0.211 30 G C 0.366 175.452 174.900 0.310 0.000 1.152 30 G CA 0.320 45.661 45.100 0.403 0.000 0.769 30 G HN 0.924 nan 8.290 nan 0.000 0.541 31 G N -0.628 108.299 108.800 0.212 0.000 2.612 31 G HA2 0.635 4.589 3.960 -0.009 0.000 0.298 31 G HA3 0.635 4.589 3.960 -0.009 0.000 0.298 31 G C -1.292 173.484 174.900 -0.206 0.000 1.336 31 G CA -0.119 44.775 45.100 -0.345 0.000 0.953 31 G HN 0.798 nan 8.290 nan 0.000 0.482 32 V N -1.492 118.243 119.914 -0.298 0.000 3.078 32 V HA 0.977 5.091 4.120 -0.009 0.000 0.311 32 V C -0.679 175.212 176.094 -0.338 0.000 1.138 32 V CA -1.042 61.099 62.300 -0.264 0.000 1.007 32 V CB 1.685 33.381 31.823 -0.212 0.000 1.045 32 V HN 1.127 nan 8.190 nan 0.000 0.432 33 E N 2.056 122.069 120.200 -0.312 0.000 2.433 33 E HA 0.881 5.226 4.350 -0.009 0.000 0.273 33 E C -1.489 174.918 176.600 -0.322 0.000 0.950 33 E CA -0.852 55.302 56.400 -0.410 0.000 0.796 33 E CB 2.909 32.466 29.700 -0.237 0.000 1.330 33 E HN 1.048 nan 8.360 nan 0.000 0.455 34 F N -1.951 117.962 119.950 -0.061 0.000 2.858 34 F HA 0.390 4.911 4.527 -0.011 0.000 0.319 34 F C -0.669 175.029 175.800 -0.170 0.000 1.166 34 F CA -1.197 56.742 58.000 -0.102 0.000 0.899 34 F CB -0.154 38.832 39.000 -0.023 0.000 1.332 34 F HN 0.347 nan 8.300 nan 0.000 0.461 35 L N 0.147 121.339 121.223 -0.053 0.000 2.022 35 L HA 0.252 4.586 4.340 -0.009 0.000 0.204 35 L C -0.248 176.254 176.870 -0.613 0.000 1.076 35 L CA 1.580 56.067 54.840 -0.589 0.000 0.749 35 L CB -0.343 41.063 42.059 -1.089 0.000 0.903 35 L HN 0.496 nan 8.230 nan 0.000 0.439 36 F N -0.618 119.336 119.950 0.007 0.000 2.539 36 F HA 0.397 4.922 4.527 -0.002 0.000 0.328 36 F C -1.783 173.742 175.800 -0.459 0.000 1.148 36 F CA -2.010 55.876 58.000 -0.191 0.000 0.940 36 F CB 0.836 39.763 39.000 -0.121 0.000 1.194 36 F HN -0.105 nan 8.300 nan 0.000 0.438 37 P HA 0.034 nan 4.420 nan 0.000 0.261 37 P C 0.616 177.614 177.300 -0.502 0.000 1.268 37 P CA 0.516 63.252 63.100 -0.606 0.000 0.833 37 P CB 0.056 31.366 31.700 -0.650 0.000 1.231 38 Y N 0.317 120.471 120.300 -0.242 0.000 2.509 38 Y HA -0.031 4.516 4.550 -0.005 0.000 0.293 38 Y C 1.931 177.782 175.900 -0.083 0.000 1.133 38 Y CA 0.796 58.735 58.100 -0.268 0.000 1.283 38 Y CB -0.947 37.365 38.460 -0.247 0.000 1.001 38 Y HN -0.011 nan 8.280 nan 0.000 0.555 39 D N -0.792 119.576 120.400 -0.054 0.000 2.340 39 D HA 0.056 4.691 4.640 -0.009 0.000 0.220 39 D C -0.734 175.253 176.300 -0.523 0.000 1.039 39 D CA 0.263 54.092 54.000 -0.284 0.000 0.866 39 D CB -0.076 40.459 40.800 -0.442 0.000 0.913 39 D HN 0.023 nan 8.370 nan 0.000 0.523 40 F N -0.135 119.825 119.950 0.015 0.000 2.561 40 F HA 0.253 4.775 4.527 -0.009 0.000 0.321 40 F C 0.352 176.246 175.800 0.156 0.000 1.065 40 F CA -1.532 56.508 58.000 0.067 0.000 0.934 40 F CB 1.035 40.072 39.000 0.061 0.000 1.215 40 F HN -0.358 nan 8.300 nan 0.000 0.471 41 D N 1.442 121.999 120.400 0.260 0.000 2.450 41 D HA 0.196 4.831 4.640 -0.009 0.000 0.247 41 D C 0.966 177.310 176.300 0.074 0.000 1.162 41 D CA 0.341 54.423 54.000 0.136 0.000 0.879 41 D CB 1.557 42.402 40.800 0.074 0.000 1.163 41 D HN 0.638 nan 8.370 nan 0.000 0.472 42 A N 4.394 127.137 122.820 -0.129 0.000 1.917 42 A HA -0.238 4.076 4.320 -0.009 0.000 0.219 42 A C 1.764 179.247 177.584 -0.168 0.000 1.182 42 A CA 1.692 53.540 52.037 -0.314 0.000 0.633 42 A CB -0.358 18.170 19.000 -0.788 0.000 0.819 42 A HN 0.663 nan 8.150 nan 0.000 0.448 43 D N -0.473 119.856 120.400 -0.118 0.000 2.144 43 D HA -0.092 4.543 4.640 -0.009 0.000 0.199 43 D C 2.013 178.259 176.300 -0.090 0.000 0.984 43 D CA 1.321 55.265 54.000 -0.094 0.000 0.834 43 D CB -0.352 40.412 40.800 -0.059 0.000 0.955 43 D HN 0.249 nan 8.370 nan 0.000 0.465 44 V N 1.254 121.129 119.914 -0.064 0.000 2.307 44 V HA -0.190 3.925 4.120 -0.009 0.000 0.245 44 V C 2.337 178.324 176.094 -0.180 0.000 1.045 44 V CA 0.935 63.186 62.300 -0.082 0.000 1.024 44 V CB -0.243 31.576 31.823 -0.006 0.000 0.651 44 V HN 0.169 nan 8.190 nan 0.000 0.449 45 I N 0.897 121.369 120.570 -0.164 0.000 2.286 45 I HA -0.175 3.990 4.170 -0.009 0.000 0.248 45 I C 2.722 178.681 176.117 -0.265 0.000 1.115 45 I CA 1.752 62.879 61.300 -0.288 0.000 1.392 45 I CB -1.874 36.075 38.000 -0.086 0.000 1.065 45 I HN 0.291 nan 8.210 nan 0.000 0.418 46 A N 1.096 123.818 122.820 -0.162 0.000 1.908 46 A HA -0.216 4.098 4.320 -0.009 0.000 0.218 46 A C 2.524 180.013 177.584 -0.158 0.000 1.181 46 A CA 1.536 53.493 52.037 -0.133 0.000 0.627 46 A CB -0.588 18.345 19.000 -0.112 0.000 0.818 46 A HN 0.334 nan 8.150 nan 0.000 0.445 47 R N -0.753 119.642 120.500 -0.176 0.000 2.092 47 R HA -0.074 4.261 4.340 -0.009 0.000 0.231 47 R C 2.063 178.219 176.300 -0.241 0.000 1.119 47 R CA 1.104 57.097 56.100 -0.178 0.000 0.970 47 R CB -0.226 29.986 30.300 -0.148 0.000 0.864 47 R HN 0.521 nan 8.270 nan 0.000 0.440 48 E N 1.018 121.010 120.200 -0.348 0.000 2.058 48 E HA -0.203 4.142 4.350 -0.009 0.000 0.194 48 E C 2.135 178.580 176.600 -0.257 0.000 0.997 48 E CA 1.171 57.307 56.400 -0.439 0.000 0.801 48 E CB -0.232 28.744 29.700 -1.206 0.000 0.746 48 E HN 0.342 nan 8.360 nan 0.000 0.450 49 L N 0.672 121.746 121.223 -0.248 0.000 2.046 49 L HA -0.182 4.152 4.340 -0.009 0.000 0.208 49 L C 2.738 179.581 176.870 -0.045 0.000 1.077 49 L CA 1.380 56.187 54.840 -0.055 0.000 0.747 49 L CB -0.415 41.625 42.059 -0.032 0.000 0.896 49 L HN 0.085 nan 8.230 nan 0.000 0.432 50 K N 0.110 120.452 120.400 -0.097 0.000 2.057 50 K HA -0.239 4.075 4.320 -0.009 0.000 0.206 50 K C 2.221 178.744 176.600 -0.129 0.000 1.050 50 K CA 1.450 57.684 56.287 -0.088 0.000 0.935 50 K CB -0.016 32.429 32.500 -0.092 0.000 0.715 50 K HN 0.226 nan 8.250 nan 0.000 0.439 51 Q N -0.634 119.023 119.800 -0.238 0.000 2.167 51 Q HA -0.139 4.195 4.340 -0.009 0.000 0.202 51 Q C 0.797 176.514 176.000 -0.471 0.000 0.970 51 Q CA 1.173 56.742 55.803 -0.391 0.000 0.855 51 Q CB 0.224 28.632 28.738 -0.551 0.000 0.911 51 Q HN 0.475 nan 8.270 nan 0.000 0.438 52 H N -0.512 118.536 119.070 -0.036 0.000 2.542 52 H HA 0.127 4.678 4.556 -0.009 0.000 0.283 52 H C -0.038 175.304 175.328 0.022 0.000 1.059 52 H CA 0.149 56.194 56.048 -0.005 0.000 1.162 52 H CB 0.215 29.980 29.762 0.005 0.000 1.539 52 H HN 0.288 nan 8.280 nan 0.000 0.543 53 N N 1.106 119.846 118.700 0.067 0.000 2.714 53 N HA -0.186 4.548 4.740 -0.009 0.000 0.253 53 N C -1.239 174.334 175.510 0.106 0.000 1.024 53 N CA 0.253 53.346 53.050 0.071 0.000 0.726 53 N CB -1.516 37.013 38.487 0.070 0.000 0.908 53 N HN 0.371 nan 8.380 nan 0.000 0.542 54 L N 0.018 121.302 121.223 0.101 0.000 2.354 54 L HA 0.510 4.844 4.340 -0.009 0.000 0.269 54 L C 0.533 177.433 176.870 0.051 0.000 1.005 54 L CA -0.841 54.060 54.840 0.101 0.000 0.819 54 L CB 2.068 44.208 42.059 0.135 0.000 1.311 54 L HN 0.005 nan 8.230 nan 0.000 0.423 55 T N 0.999 115.550 114.554 -0.005 0.000 2.837 55 T HA 0.220 4.564 4.350 -0.009 0.000 0.285 55 T C -0.287 174.292 174.700 -0.201 0.000 0.984 55 T CA -0.313 61.739 62.100 -0.081 0.000 1.049 55 T CB 1.393 70.210 68.868 -0.083 0.000 0.947 55 T HN 0.360 nan 8.240 nan 0.000 0.472 56 Q N 2.822 122.541 119.800 -0.134 0.000 2.337 56 Q HA 0.299 4.633 4.340 -0.009 0.000 0.255 56 Q C 0.335 176.174 176.000 -0.267 0.000 0.997 56 Q CA -0.012 55.691 55.803 -0.166 0.000 0.925 56 Q CB 0.438 29.161 28.738 -0.025 0.000 1.212 56 Q HN 0.495 nan 8.270 nan 0.000 0.436 57 V N 4.260 123.913 119.914 -0.436 0.000 2.725 57 V HA 0.197 4.311 4.120 -0.009 0.000 0.247 57 V C 0.126 175.978 176.094 -0.404 0.000 1.058 57 V CA 0.504 62.491 62.300 -0.522 0.000 1.080 57 V CB -0.068 31.291 31.823 -0.774 0.000 0.713 57 V HN 0.685 nan 8.190 nan 0.000 0.465 58 L N -0.033 120.959 121.223 -0.385 0.000 2.612 58 L HA 0.596 4.931 4.340 -0.009 0.000 0.256 58 L C -1.527 175.187 176.870 -0.260 0.000 0.949 58 L CA -0.666 53.945 54.840 -0.382 0.000 0.867 58 L CB 2.070 43.818 42.059 -0.519 0.000 1.417 58 L HN 0.203 nan 8.230 nan 0.000 0.414 59 F N 0.416 120.200 119.950 -0.276 0.000 2.745 59 F HA 0.702 5.222 4.527 -0.011 0.000 0.316 59 F C -1.198 174.567 175.800 -0.058 0.000 1.155 59 F CA -1.008 56.847 58.000 -0.241 0.000 0.937 59 F CB 1.088 39.910 39.000 -0.296 0.000 1.361 59 F HN 0.389 nan 8.300 nan 0.000 0.472 60 N N 1.207 120.014 118.700 0.179 0.000 2.492 60 N HA 0.491 5.225 4.740 -0.009 0.000 0.289 60 N C -0.526 175.234 175.510 0.416 0.000 1.133 60 N CA -0.662 52.485 53.050 0.161 0.000 0.961 60 N CB 1.300 39.811 38.487 0.041 0.000 1.186 60 N HN 0.651 nan 8.380 nan 0.000 0.493 61 M N 1.236 120.986 119.600 0.251 0.000 2.207 61 M HA 0.196 4.670 4.480 -0.009 0.000 0.311 61 M C -1.922 174.549 176.300 0.285 0.000 1.127 61 M CA -1.040 54.402 55.300 0.237 0.000 1.181 61 M CB -0.113 32.484 32.600 -0.005 0.000 1.409 61 M HN 0.166 nan 8.290 nan 0.000 0.461 62 P HA -0.002 nan 4.420 nan 0.000 0.264 62 P C -2.101 175.183 177.300 -0.028 0.000 1.183 62 P CA -0.507 62.468 63.100 -0.209 0.000 0.763 62 P CB -0.125 31.291 31.700 -0.472 0.000 0.807 63 P HA 0.097 nan 4.420 nan 0.000 0.261 63 P C 0.639 178.001 177.300 0.103 0.000 1.268 63 P CA 0.620 63.803 63.100 0.138 0.000 0.833 63 P CB 0.265 32.114 31.700 0.248 0.000 1.231 64 G N 1.270 110.073 108.800 0.005 0.000 2.484 64 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.225 64 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.225 64 G C -1.052 173.855 174.900 0.011 0.000 1.250 64 G CA -0.113 44.991 45.100 0.007 0.000 0.926 64 G HN 0.288 nan 8.290 nan 0.000 0.581 65 D N 0.701 121.112 120.400 0.020 0.000 2.483 65 D HA 0.173 4.808 4.640 -0.009 0.000 0.220 65 D C 1.235 177.576 176.300 0.067 0.000 1.173 65 D CA -0.253 53.765 54.000 0.029 0.000 0.964 65 D CB -0.402 40.401 40.800 0.005 0.000 1.046 65 D HN 0.472 nan 8.370 nan 0.000 0.517 66 W N 3.782 125.030 121.300 -0.086 0.000 2.355 66 W HA -0.261 4.395 4.660 -0.007 0.000 0.309 66 W C 1.490 177.999 176.519 -0.016 0.000 1.206 66 W CA 1.682 58.995 57.345 -0.054 0.000 1.284 66 W CB -0.220 29.179 29.460 -0.103 0.000 1.145 66 W HN 0.480 nan 8.180 nan 0.000 0.502 67 A N 0.785 123.733 122.820 0.212 0.000 1.948 67 A HA -0.117 4.197 4.320 -0.009 0.000 0.220 67 A C 2.000 179.594 177.584 0.017 0.000 1.177 67 A CA 2.447 54.553 52.037 0.116 0.000 0.636 67 A CB -1.209 17.846 19.000 0.091 0.000 0.815 67 A HN 0.288 nan 8.150 nan 0.000 0.449 68 A N -2.091 120.725 122.820 -0.006 0.000 2.259 68 A HA 0.430 4.745 4.320 -0.009 0.000 0.208 68 A C 1.693 179.232 177.584 -0.075 0.000 1.201 68 A CA 1.114 53.132 52.037 -0.031 0.000 0.824 68 A CB -0.931 18.058 19.000 -0.019 0.000 0.838 68 A HN 1.909 nan 8.150 nan 0.000 0.485 69 G N -0.750 107.959 108.800 -0.152 0.000 2.176 69 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.232 69 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.232 69 G C -0.142 174.613 174.900 -0.243 0.000 0.986 69 G CA 0.118 45.085 45.100 -0.222 0.000 0.643 69 G HN 0.606 nan 8.290 nan 0.000 0.522 70 E N 0.415 120.504 120.200 -0.184 0.000 2.360 70 E HA 0.431 4.775 4.350 -0.009 0.000 0.269 70 E C 0.389 176.892 176.600 -0.162 0.000 1.022 70 E CA -0.174 56.164 56.400 -0.104 0.000 0.887 70 E CB 0.506 30.197 29.700 -0.015 0.000 0.990 70 E HN 0.148 nan 8.360 nan 0.000 0.426 71 R N 1.818 122.307 120.500 -0.020 0.000 2.772 71 R HA 0.300 4.635 4.340 -0.009 0.000 0.358 71 R C -0.011 176.489 176.300 0.334 0.000 1.143 71 R CA -0.226 55.939 56.100 0.108 0.000 1.153 71 R CB 0.834 31.191 30.300 0.094 0.000 1.329 71 R HN 0.844 nan 8.270 nan 0.000 0.615 72 G N 1.707 110.672 108.800 0.275 0.000 2.612 72 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.686 72 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.686 72 G C -0.020 174.985 174.900 0.174 0.000 1.274 72 G CA -0.168 45.093 45.100 0.269 0.000 0.849 72 G HN 0.219 nan 8.290 nan 0.000 0.595 73 M N -0.987 118.722 119.600 0.181 0.000 3.056 73 M HA 0.626 5.100 4.480 -0.009 0.000 0.457 73 M C 1.281 177.594 176.300 0.022 0.000 1.407 73 M CA 1.102 56.457 55.300 0.092 0.000 0.797 73 M CB -0.245 32.408 32.600 0.088 0.000 1.522 73 M HN 1.910 nan 8.290 nan 0.000 0.531 74 A N 1.245 124.065 122.820 0.001 0.000 1.972 74 A HA 0.333 4.647 4.320 -0.009 0.000 0.219 74 A C 1.859 179.260 177.584 -0.304 0.000 1.169 74 A CA 1.885 53.714 52.037 -0.348 0.000 0.635 74 A CB -0.415 18.495 19.000 -0.150 0.000 0.810 74 A HN 0.845 nan 8.150 nan 0.000 0.446 75 A N -1.025 121.621 122.820 -0.289 0.000 2.460 75 A HA 0.548 4.863 4.320 -0.009 0.000 0.258 75 A C 0.328 177.727 177.584 -0.308 0.000 1.300 75 A CA -0.280 51.470 52.037 -0.478 0.000 0.913 75 A CB -0.161 18.055 19.000 -1.307 0.000 1.031 75 A HN 0.345 nan 8.150 nan 0.000 0.512 76 I N 1.677 122.136 120.570 -0.184 0.000 2.330 76 I HA 0.145 4.309 4.170 -0.009 0.000 0.286 76 I C -0.211 175.856 176.117 -0.083 0.000 1.025 76 I CA -0.380 60.854 61.300 -0.109 0.000 1.197 76 I CB 1.564 39.526 38.000 -0.065 0.000 1.358 76 I HN 0.038 nan 8.210 nan 0.000 0.467 77 S N 4.421 120.078 115.700 -0.071 0.000 2.552 77 S HA 0.263 4.728 4.470 -0.009 0.000 0.289 77 S C 1.205 175.782 174.600 -0.038 0.000 1.304 77 S CA 0.591 58.760 58.200 -0.052 0.000 1.063 77 S CB 0.886 64.063 63.200 -0.038 0.000 0.848 77 S HN 1.096 nan 8.310 nan 0.000 0.499 78 G N 2.977 111.756 108.800 -0.034 0.000 2.213 78 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.236 78 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.236 78 G C 0.483 175.370 174.900 -0.021 0.000 0.991 78 G CA -0.155 44.930 45.100 -0.025 0.000 0.629 78 G HN 0.630 nan 8.290 nan 0.000 0.517 79 R N 0.297 120.785 120.500 -0.020 0.000 2.515 79 R HA 0.343 4.678 4.340 -0.009 0.000 0.294 79 R C 1.476 177.787 176.300 0.018 0.000 1.021 79 R CA 0.267 56.367 56.100 -0.000 0.000 1.081 79 R CB 0.180 30.487 30.300 0.011 0.000 1.263 79 R HN 0.409 nan 8.270 nan 0.000 0.557 80 E N 0.819 121.012 120.200 -0.012 0.000 2.072 80 E HA -0.231 4.113 4.350 -0.009 0.000 0.191 80 E C 1.792 178.381 176.600 -0.018 0.000 0.985 80 E CA 1.080 57.470 56.400 -0.016 0.000 0.801 80 E CB 0.099 29.764 29.700 -0.059 0.000 0.750 80 E HN 0.108 nan 8.360 nan 0.000 0.452 81 Q N 0.983 120.757 119.800 -0.044 0.000 2.084 81 Q HA -0.196 4.139 4.340 -0.009 0.000 0.202 81 Q C 1.991 177.959 176.000 -0.053 0.000 0.978 81 Q CA 1.831 57.593 55.803 -0.069 0.000 0.844 81 Q CB -0.084 28.622 28.738 -0.053 0.000 0.898 81 Q HN 0.376 nan 8.270 nan 0.000 0.426 82 E N -1.058 119.130 120.200 -0.019 0.000 2.058 82 E HA -0.229 4.116 4.350 -0.009 0.000 0.194 82 E C 1.731 178.321 176.600 -0.016 0.000 0.997 82 E CA 1.309 57.698 56.400 -0.018 0.000 0.801 82 E CB -0.360 29.340 29.700 0.001 0.000 0.746 82 E HN 0.477 nan 8.360 nan 0.000 0.450 83 F N 1.444 121.338 119.950 -0.094 0.000 2.095 83 F HA -0.186 4.331 4.527 -0.017 0.000 0.298 83 F C 2.364 178.103 175.800 -0.103 0.000 1.104 83 F CA 1.812 59.758 58.000 -0.090 0.000 1.232 83 F CB -0.059 38.887 39.000 -0.089 0.000 0.987 83 F HN -0.088 nan 8.300 nan 0.000 0.475 84 R N 0.155 120.597 120.500 -0.097 0.000 2.081 84 R HA -0.168 4.167 4.340 -0.009 0.000 0.235 84 R C 1.862 178.080 176.300 -0.137 0.000 1.131 84 R CA 1.665 57.606 56.100 -0.264 0.000 0.960 84 R CB -0.654 29.305 30.300 -0.568 0.000 0.856 84 R HN 0.303 nan 8.270 nan 0.000 0.436 85 D N 0.244 120.569 120.400 -0.124 0.000 2.144 85 D HA -0.117 4.518 4.640 -0.009 0.000 0.199 85 D C 1.412 177.640 176.300 -0.121 0.000 0.984 85 D CA 1.004 54.953 54.000 -0.086 0.000 0.834 85 D CB -0.327 40.429 40.800 -0.074 0.000 0.955 85 D HN 0.145 nan 8.370 nan 0.000 0.465 86 N N 0.149 118.723 118.700 -0.210 0.000 2.309 86 N HA -0.078 4.657 4.740 -0.009 0.000 0.182 86 N C 1.920 177.268 175.510 -0.270 0.000 1.018 86 N CA 0.188 53.076 53.050 -0.270 0.000 0.876 86 N CB -0.114 38.174 38.487 -0.332 0.000 0.972 86 N HN 0.081 nan 8.380 nan 0.000 0.434 87 V N 0.897 120.630 119.914 -0.303 0.000 2.343 87 V HA -0.209 3.905 4.120 -0.009 0.000 0.247 87 V C 1.880 177.960 176.094 -0.023 0.000 1.051 87 V CA 1.696 63.890 62.300 -0.177 0.000 1.036 87 V CB -0.514 31.269 31.823 -0.067 0.000 0.654 87 V HN 0.215 nan 8.190 nan 0.000 0.451 88 D N -0.270 120.138 120.400 0.013 0.000 2.144 88 D HA -0.119 4.516 4.640 -0.009 0.000 0.200 88 D C 1.994 178.356 176.300 0.104 0.000 0.978 88 D CA 1.089 55.125 54.000 0.059 0.000 0.833 88 D CB -0.067 40.765 40.800 0.053 0.000 0.961 88 D HN 0.428 nan 8.370 nan 0.000 0.470 89 I N 0.303 120.917 120.570 0.073 0.000 2.202 89 I HA -0.223 3.941 4.170 -0.009 0.000 0.242 89 I C 2.456 178.794 176.117 0.369 0.000 1.091 89 I CA 0.981 62.382 61.300 0.168 0.000 1.368 89 I CB -0.347 37.635 38.000 -0.029 0.000 1.058 89 I HN 0.030 nan 8.210 nan 0.000 0.410 90 A N 0.772 123.734 122.820 0.237 0.000 1.908 90 A HA -0.239 4.076 4.320 -0.009 0.000 0.218 90 A C 2.256 180.068 177.584 0.380 0.000 1.181 90 A CA 1.644 53.929 52.037 0.413 0.000 0.627 90 A CB -0.834 18.283 19.000 0.195 0.000 0.818 90 A HN 0.388 nan 8.150 nan 0.000 0.445 91 L N -0.641 120.705 121.223 0.206 0.000 2.046 91 L HA -0.166 4.169 4.340 -0.009 0.000 0.208 91 L C 2.335 179.290 176.870 0.143 0.000 1.077 91 L CA 2.896 57.801 54.840 0.110 0.000 0.747 91 L CB -1.023 41.050 42.059 0.024 0.000 0.896 91 L HN 0.656 nan 8.230 nan 0.000 0.432 92 H N -1.686 117.466 119.070 0.136 0.000 2.319 92 H HA -0.267 4.283 4.556 -0.009 0.000 0.297 92 H C 1.967 177.357 175.328 0.104 0.000 1.097 92 H CA 2.643 58.745 56.048 0.089 0.000 1.285 92 H CB -0.480 29.333 29.762 0.085 0.000 1.368 92 H HN 0.459 nan 8.280 nan 0.000 0.495 93 Y N -0.114 120.223 120.300 0.061 0.000 2.200 93 Y HA -0.049 4.496 4.550 -0.008 0.000 0.290 93 Y C 2.843 178.833 175.900 0.149 0.000 1.137 93 Y CA 1.171 59.280 58.100 0.015 0.000 1.163 93 Y CB -0.724 37.793 38.460 0.094 0.000 0.988 93 Y HN 0.423 nan 8.280 nan 0.000 0.518 94 A N 0.019 123.133 122.820 0.490 0.000 1.902 94 A HA -0.160 4.155 4.320 -0.009 0.000 0.217 94 A C 2.217 179.861 177.584 0.100 0.000 1.181 94 A CA 1.622 53.854 52.037 0.325 0.000 0.623 94 A CB -1.059 18.015 19.000 0.124 0.000 0.818 94 A HN 0.471 nan 8.150 nan 0.000 0.443 95 L N -0.915 120.303 121.223 -0.009 0.000 2.056 95 L HA -0.158 4.176 4.340 -0.009 0.000 0.207 95 L C 3.106 179.927 176.870 -0.081 0.000 1.078 95 L CA 0.987 55.783 54.840 -0.073 0.000 0.749 95 L CB -0.624 41.353 42.059 -0.137 0.000 0.901 95 L HN 0.423 nan 8.230 nan 0.000 0.433 96 A N 0.197 122.920 122.820 -0.161 0.000 1.940 96 A HA -0.148 4.167 4.320 -0.009 0.000 0.219 96 A C 2.059 179.590 177.584 -0.088 0.000 1.176 96 A CA 1.488 53.416 52.037 -0.182 0.000 0.631 96 A CB -0.609 18.175 19.000 -0.361 0.000 0.814 96 A HN 0.435 nan 8.150 nan 0.000 0.446 97 L N -1.078 120.135 121.223 -0.017 0.000 2.628 97 L HA 0.092 4.427 4.340 -0.009 0.000 0.229 97 L C 0.462 177.356 176.870 0.040 0.000 1.137 97 L CA 0.344 55.201 54.840 0.029 0.000 0.909 97 L CB -0.378 41.742 42.059 0.102 0.000 1.137 97 L HN 0.394 nan 8.230 nan 0.000 0.470 98 D N 0.440 120.856 120.400 0.026 0.000 2.686 98 D HA -0.250 4.385 4.640 -0.009 0.000 0.235 98 D C -0.238 176.084 176.300 0.036 0.000 1.160 98 D CA 0.324 54.339 54.000 0.026 0.000 0.645 98 D CB -1.088 39.722 40.800 0.018 0.000 1.039 98 D HN 0.313 nan 8.370 nan 0.000 0.423 99 C N 1.310 120.646 119.300 0.060 0.000 2.330 99 C HA 0.548 5.002 4.460 -0.009 0.000 0.344 99 C C 1.291 176.271 174.990 -0.017 0.000 1.273 99 C CA -0.706 58.329 59.018 0.029 0.000 1.879 99 C CB 0.508 28.319 27.740 0.119 0.000 2.376 99 C HN 0.339 nan 8.230 nan 0.000 0.534 100 R N 3.104 123.584 120.500 -0.034 0.000 2.432 100 R HA 0.214 4.548 4.340 -0.009 0.000 0.260 100 R C -0.266 176.008 176.300 -0.043 0.000 0.935 100 R CA 0.142 56.231 56.100 -0.017 0.000 1.080 100 R CB 0.185 30.498 30.300 0.022 0.000 1.155 100 R HN 0.775 nan 8.270 nan 0.000 0.531 101 T N 1.173 115.657 114.554 -0.116 0.000 2.991 101 T HA 0.545 4.890 4.350 -0.009 0.000 0.303 101 T C -0.592 173.958 174.700 -0.249 0.000 1.015 101 T CA -0.464 61.560 62.100 -0.126 0.000 1.007 101 T CB 2.116 70.926 68.868 -0.097 0.000 1.034 101 T HN -0.072 nan 8.240 nan 0.000 0.446 102 L N 2.581 123.691 121.223 -0.189 0.000 2.408 102 L HA 0.487 4.822 4.340 -0.009 0.000 0.268 102 L C -0.150 176.715 176.870 -0.007 0.000 0.986 102 L CA -1.003 53.688 54.840 -0.248 0.000 0.820 102 L CB 2.278 44.170 42.059 -0.279 0.000 1.303 102 L HN 0.723 nan 8.230 nan 0.000 0.411 103 H N 2.859 121.889 119.070 -0.067 0.000 2.594 103 H HA 0.565 5.117 4.556 -0.006 0.000 0.304 103 H C -0.727 174.693 175.328 0.153 0.000 1.068 103 H CA -0.788 55.316 56.048 0.093 0.000 1.308 103 H CB 1.503 31.334 29.762 0.116 0.000 1.409 103 H HN 0.746 nan 8.280 nan 0.000 0.460 104 A N 7.571 130.555 122.820 0.275 0.000 2.260 104 A HA 0.290 4.604 4.320 -0.009 0.000 0.312 104 A C 0.210 177.992 177.584 0.331 0.000 1.321 104 A CA -0.716 51.436 52.037 0.193 0.000 0.928 104 A CB 0.091 19.098 19.000 0.011 0.000 1.158 104 A HN 0.806 nan 8.150 nan 0.000 0.542 105 M N 1.824 121.512 119.600 0.147 0.000 2.243 105 M HA 0.123 4.598 4.480 -0.009 0.000 0.341 105 M C 1.048 177.599 176.300 0.420 0.000 1.130 105 M CA -0.017 55.475 55.300 0.319 0.000 1.162 105 M CB 1.016 33.797 32.600 0.302 0.000 1.497 105 M HN 0.708 nan 8.290 nan 0.000 0.456 106 S N 0.405 116.365 115.700 0.433 0.000 2.475 106 S HA 0.336 4.800 4.470 -0.009 0.000 0.224 106 S C 0.541 175.116 174.600 -0.041 0.000 1.042 106 S CA 0.522 58.810 58.200 0.147 0.000 0.935 106 S CB 0.420 63.691 63.200 0.118 0.000 0.801 106 S HN 1.056 nan 8.310 nan 0.000 0.509 107 G N 1.453 110.262 108.800 0.016 0.000 2.570 107 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.686 107 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.686 107 G C -0.991 173.877 174.900 -0.053 0.000 1.257 107 G CA -1.070 44.053 45.100 0.038 0.000 0.846 107 G HN 0.113 nan 8.290 nan 0.000 0.627 108 I N 1.887 122.494 120.570 0.061 0.000 2.363 108 I HA 0.275 4.440 4.170 -0.009 0.000 0.292 108 I C 1.803 177.930 176.117 0.017 0.000 1.075 108 I CA 0.821 62.158 61.300 0.062 0.000 1.333 108 I CB 0.127 38.167 38.000 0.065 0.000 1.415 108 I HN 0.845 nan 8.210 nan 0.000 0.502 109 T N 0.939 115.509 114.554 0.026 0.000 3.044 109 T HA 0.154 4.499 4.350 -0.009 0.000 0.260 109 T C 0.566 175.291 174.700 0.043 0.000 1.019 109 T CA -0.434 61.688 62.100 0.037 0.000 0.921 109 T CB 0.096 69.025 68.868 0.102 0.000 1.053 109 T HN 0.536 nan 8.240 nan 0.000 0.533 110 E N 1.059 121.281 120.200 0.036 0.000 2.465 110 E HA 0.350 4.695 4.350 -0.009 0.000 0.260 110 E C 1.350 177.961 176.600 0.018 0.000 0.980 110 E CA 1.096 57.512 56.400 0.027 0.000 0.927 110 E CB -0.350 29.365 29.700 0.026 0.000 0.934 110 E HN 0.524 nan 8.360 nan 0.000 0.459 111 G N 3.602 112.410 108.800 0.015 0.000 2.176 111 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.253 111 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.253 111 G C 0.124 175.029 174.900 0.009 0.000 0.979 111 G CA 0.292 45.398 45.100 0.009 0.000 0.641 111 G HN 0.446 nan 8.290 nan 0.000 0.530 112 L N 0.383 121.614 121.223 0.013 0.000 2.375 112 L HA 0.526 4.860 4.340 -0.009 0.000 0.268 112 L C 0.470 177.350 176.870 0.017 0.000 1.058 112 L CA -0.880 53.967 54.840 0.011 0.000 0.803 112 L CB 1.011 43.075 42.059 0.007 0.000 1.212 112 L HN 0.186 nan 8.230 nan 0.000 0.451 113 D N 0.104 120.511 120.400 0.012 0.000 2.401 113 D HA 0.010 4.644 4.640 -0.009 0.000 0.254 113 D C 1.032 177.350 176.300 0.030 0.000 1.192 113 D CA -0.123 53.886 54.000 0.015 0.000 0.885 113 D CB 0.897 41.702 40.800 0.009 0.000 1.147 113 D HN 0.325 nan 8.370 nan 0.000 0.478 114 R N 4.029 124.549 120.500 0.034 0.000 2.081 114 R HA -0.149 4.186 4.340 -0.009 0.000 0.235 114 R C 1.772 178.111 176.300 0.065 0.000 1.131 114 R CA 1.815 57.950 56.100 0.058 0.000 0.960 114 R CB -0.157 30.158 30.300 0.025 0.000 0.856 114 R HN 0.527 nan 8.270 nan 0.000 0.436 115 K N -0.599 119.823 120.400 0.036 0.000 2.057 115 K HA -0.096 4.218 4.320 -0.009 0.000 0.207 115 K C 1.854 178.474 176.600 0.035 0.000 1.049 115 K CA 1.476 57.783 56.287 0.033 0.000 0.931 115 K CB -0.250 32.262 32.500 0.018 0.000 0.714 115 K HN 0.248 nan 8.250 nan 0.000 0.440 116 A N 0.795 123.629 122.820 0.023 0.000 1.902 116 A HA -0.179 4.136 4.320 -0.009 0.000 0.217 116 A C 2.425 180.009 177.584 -0.000 0.000 1.181 116 A CA 1.693 53.735 52.037 0.009 0.000 0.623 116 A CB -0.974 18.026 19.000 -0.000 0.000 0.818 116 A HN 0.567 nan 8.150 nan 0.000 0.443 117 C N -0.681 118.625 119.300 0.010 0.000 2.432 117 C HA -0.079 4.375 4.460 -0.009 0.000 0.277 117 C C 2.654 177.614 174.990 -0.050 0.000 1.249 117 C CA 1.136 60.124 59.018 -0.051 0.000 1.725 117 C CB -1.280 26.470 27.740 0.017 0.000 2.028 117 C HN 0.681 nan 8.230 nan 0.000 0.477 118 E N 0.612 120.883 120.200 0.118 0.000 2.110 118 E HA -0.201 4.143 4.350 -0.009 0.000 0.193 118 E C 2.053 178.732 176.600 0.131 0.000 0.988 118 E CA 1.047 57.551 56.400 0.174 0.000 0.804 118 E CB -0.220 29.564 29.700 0.140 0.000 0.745 118 E HN 0.668 nan 8.360 nan 0.000 0.458 119 E N 0.082 120.326 120.200 0.074 0.000 2.077 119 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 119 E C 2.076 178.701 176.600 0.041 0.000 0.989 119 E CA 1.438 57.873 56.400 0.058 0.000 0.800 119 E CB 0.015 29.734 29.700 0.032 0.000 0.746 119 E HN 0.146 nan 8.360 nan 0.000 0.452 120 T N 0.683 115.237 114.554 0.001 0.000 2.812 120 T HA -0.128 4.216 4.350 -0.009 0.000 0.264 120 T C 1.446 176.104 174.700 -0.070 0.000 1.042 120 T CA 0.782 62.850 62.100 -0.054 0.000 1.140 120 T CB -0.346 68.465 68.868 -0.094 0.000 0.870 120 T HN 0.189 nan 8.240 nan 0.000 0.445 121 F N 1.755 121.575 119.950 -0.218 0.000 2.091 121 F HA -0.154 4.366 4.527 -0.013 0.000 0.299 121 F C 1.934 177.715 175.800 -0.032 0.000 1.103 121 F CA 1.329 59.210 58.000 -0.199 0.000 1.228 121 F CB -0.381 38.446 39.000 -0.287 0.000 0.984 121 F HN 0.082 nan 8.300 nan 0.000 0.477 122 I N 0.185 120.880 120.570 0.208 0.000 2.179 122 I HA -0.266 3.898 4.170 -0.009 0.000 0.242 122 I C 2.364 178.517 176.117 0.060 0.000 1.088 122 I CA 1.279 62.670 61.300 0.151 0.000 1.357 122 I CB -0.553 37.548 38.000 0.169 0.000 1.051 122 I HN 0.151 nan 8.210 nan 0.000 0.409 123 E N 0.761 120.978 120.200 0.028 0.000 2.077 123 E HA -0.183 4.162 4.350 -0.009 0.000 0.193 123 E C 1.908 178.512 176.600 0.007 0.000 0.989 123 E CA 1.115 57.529 56.400 0.023 0.000 0.800 123 E CB -0.532 29.168 29.700 0.000 0.000 0.746 123 E HN 0.481 nan 8.360 nan 0.000 0.452 124 N N 0.102 118.725 118.700 -0.129 0.000 2.142 124 N HA -0.087 4.648 4.740 -0.009 0.000 0.186 124 N C 1.777 177.206 175.510 -0.134 0.000 1.023 124 N CA 0.656 53.528 53.050 -0.297 0.000 0.852 124 N CB -0.438 37.461 38.487 -0.979 0.000 0.998 124 N HN 0.098 nan 8.380 nan 0.000 0.424 125 F N 1.741 121.481 119.950 -0.351 0.000 2.186 125 F HA 0.004 4.523 4.527 -0.012 0.000 0.299 125 F C 2.399 178.180 175.800 -0.033 0.000 1.090 125 F CA 0.918 58.783 58.000 -0.225 0.000 1.307 125 F CB -0.102 38.613 39.000 -0.476 0.000 1.019 125 F HN -0.045 nan 8.300 nan 0.000 0.489 126 R N -1.363 119.221 120.500 0.140 0.000 2.081 126 R HA -0.232 4.103 4.340 -0.009 0.000 0.235 126 R C 2.144 178.511 176.300 0.113 0.000 1.131 126 R CA 1.825 57.996 56.100 0.118 0.000 0.960 126 R CB -0.897 29.468 30.300 0.108 0.000 0.856 126 R HN 0.337 nan 8.270 nan 0.000 0.436 127 Y N 1.142 121.470 120.300 0.048 0.000 2.145 127 Y HA -0.249 4.299 4.550 -0.004 0.000 0.286 127 Y C 2.282 178.221 175.900 0.064 0.000 1.145 127 Y CA 1.536 59.675 58.100 0.065 0.000 1.148 127 Y CB -0.356 38.163 38.460 0.098 0.000 0.981 127 Y HN 0.060 nan 8.280 nan 0.000 0.507 128 A N 0.577 123.505 122.820 0.180 0.000 1.902 128 A HA -0.138 4.177 4.320 -0.009 0.000 0.217 128 A C 2.424 179.967 177.584 -0.068 0.000 1.181 128 A CA 1.964 54.024 52.037 0.039 0.000 0.623 128 A CB -1.565 17.454 19.000 0.032 0.000 0.818 128 A HN 0.637 nan 8.150 nan 0.000 0.443 129 A N 0.057 122.859 122.820 -0.030 0.000 1.908 129 A HA -0.212 4.103 4.320 -0.009 0.000 0.218 129 A C 1.771 179.327 177.584 -0.047 0.000 1.181 129 A CA 2.001 54.032 52.037 -0.010 0.000 0.627 129 A CB -0.610 18.416 19.000 0.044 0.000 0.818 129 A HN 0.465 nan 8.150 nan 0.000 0.445 130 D N -0.434 119.912 120.400 -0.090 0.000 2.144 130 D HA -0.076 4.559 4.640 -0.009 0.000 0.200 130 D C 1.879 178.082 176.300 -0.161 0.000 0.978 130 D CA 0.928 54.858 54.000 -0.117 0.000 0.833 130 D CB -0.132 40.593 40.800 -0.126 0.000 0.961 130 D HN 0.240 nan 8.370 nan 0.000 0.470 131 K N 0.275 120.522 120.400 -0.255 0.000 2.155 131 K HA 0.070 4.385 4.320 -0.009 0.000 0.203 131 K C 2.185 178.768 176.600 -0.028 0.000 1.052 131 K CA 0.262 56.427 56.287 -0.204 0.000 0.948 131 K CB -0.077 32.222 32.500 -0.334 0.000 0.728 131 K HN 0.255 nan 8.250 nan 0.000 0.448 132 L N 0.023 121.232 121.223 -0.023 0.000 2.307 132 L HA 0.054 4.388 4.340 -0.009 0.000 0.211 132 L C 2.395 179.295 176.870 0.050 0.000 1.099 132 L CA 0.447 55.321 54.840 0.057 0.000 0.816 132 L CB -0.460 41.606 42.059 0.013 0.000 0.952 132 L HN -0.008 nan 8.230 nan 0.000 0.455 133 A N 1.140 123.955 122.820 -0.009 0.000 1.940 133 A HA -0.127 4.187 4.320 -0.009 0.000 0.219 133 A C -0.050 177.493 177.584 -0.069 0.000 1.176 133 A CA 1.549 53.571 52.037 -0.024 0.000 0.631 133 A CB -1.681 17.301 19.000 -0.029 0.000 0.814 133 A HN 0.277 nan 8.150 nan 0.000 0.446 134 P HA -0.112 nan 4.420 nan 0.000 0.222 134 P C 0.642 177.701 177.300 -0.403 0.000 1.147 134 P CA 1.088 64.001 63.100 -0.313 0.000 0.790 134 P CB -0.095 31.326 31.700 -0.465 0.000 0.780 135 H N -2.538 116.526 119.070 -0.009 0.000 2.594 135 H HA 0.325 4.875 4.556 -0.009 0.000 0.279 135 H C 1.355 176.682 175.328 -0.001 0.000 1.042 135 H CA 0.705 56.752 56.048 -0.003 0.000 1.177 135 H CB 0.036 29.798 29.762 -0.001 0.000 1.524 135 H HN 0.091 nan 8.280 nan 0.000 0.537 136 G N 1.838 110.675 108.800 0.063 0.000 2.179 136 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.257 136 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.257 136 G C 0.140 175.070 174.900 0.050 0.000 1.010 136 G CA 0.209 45.335 45.100 0.044 0.000 0.736 136 G HN 0.351 nan 8.290 nan 0.000 0.513 137 I N 0.911 121.517 120.570 0.060 0.000 2.385 137 I HA 0.385 4.550 4.170 -0.009 0.000 0.294 137 I C 0.614 176.745 176.117 0.024 0.000 0.988 137 I CA -0.444 60.876 61.300 0.033 0.000 1.265 137 I CB 1.668 39.683 38.000 0.024 0.000 1.388 137 I HN 0.011 nan 8.210 nan 0.000 0.480 138 T N 5.554 120.120 114.554 0.020 0.000 2.829 138 T HA 0.352 4.697 4.350 -0.009 0.000 0.282 138 T C -0.558 174.162 174.700 0.033 0.000 0.990 138 T CA -0.383 61.742 62.100 0.042 0.000 1.028 138 T CB 1.936 70.844 68.868 0.066 0.000 0.951 138 T HN 0.307 nan 8.240 nan 0.000 0.460 139 V N 5.464 125.412 119.914 0.058 0.000 2.483 139 V HA 0.656 4.770 4.120 -0.009 0.000 0.295 139 V C -0.959 175.266 176.094 0.219 0.000 1.035 139 V CA -0.690 61.643 62.300 0.055 0.000 0.896 139 V CB 0.799 32.566 31.823 -0.093 0.000 0.986 139 V HN 0.716 nan 8.190 nan 0.000 0.447 140 L N 6.242 127.637 121.223 0.287 0.000 2.333 140 L HA 0.673 5.008 4.340 -0.009 0.000 0.269 140 L C -0.482 176.775 176.870 0.645 0.000 1.010 140 L CA -0.988 54.096 54.840 0.406 0.000 0.818 140 L CB 1.959 44.176 42.059 0.263 0.000 1.306 140 L HN 0.503 nan 8.230 nan 0.000 0.430 141 V N 1.888 122.146 119.914 0.574 0.000 2.435 141 V HA 0.368 4.482 4.120 -0.009 0.000 0.290 141 V C -0.534 175.741 176.094 0.302 0.000 1.030 141 V CA -0.171 62.461 62.300 0.554 0.000 0.881 141 V CB 1.749 33.813 31.823 0.402 0.000 0.983 141 V HN 0.874 nan 8.190 nan 0.000 0.445 142 E N 7.810 128.163 120.200 0.254 0.000 2.141 142 E HA 0.487 4.832 4.350 -0.009 0.000 0.259 142 E C -2.698 174.007 176.600 0.176 0.000 0.883 142 E CA -2.267 54.174 56.400 0.068 0.000 0.744 142 E CB 1.892 31.426 29.700 -0.276 0.000 1.150 142 E HN 0.551 nan 8.360 nan 0.000 0.420 143 P HA 0.012 nan 4.420 nan 0.000 0.268 143 P C -0.453 176.786 177.300 -0.102 0.000 1.204 143 P CA 0.401 63.531 63.100 0.051 0.000 0.768 143 P CB 0.680 32.383 31.700 0.005 0.000 0.842 144 L N 2.512 123.600 121.223 -0.225 0.000 2.793 144 L HA 0.548 4.882 4.340 -0.009 0.000 0.242 144 L C 0.765 177.352 176.870 -0.471 0.000 1.315 144 L CA -0.790 53.611 54.840 -0.731 0.000 1.263 144 L CB 0.451 42.094 42.059 -0.693 0.000 2.076 144 L HN 0.411 nan 8.230 nan 0.000 0.575 145 N N -3.079 115.409 118.700 -0.352 0.000 2.321 145 N HA 0.235 4.970 4.740 -0.009 0.000 0.290 145 N C -0.124 175.342 175.510 -0.074 0.000 1.212 145 N CA -0.275 52.695 53.050 -0.134 0.000 0.767 145 N CB 1.399 39.876 38.487 -0.017 0.000 1.494 145 N HN 0.518 nan 8.380 nan 0.000 0.479 146 T N -2.920 111.598 114.554 -0.061 0.000 3.113 146 T HA 0.053 4.397 4.350 -0.009 0.000 0.256 146 T C 1.422 176.122 174.700 -0.001 0.000 1.131 146 T CA 0.448 62.535 62.100 -0.022 0.000 1.074 146 T CB -0.132 68.721 68.868 -0.026 0.000 0.944 146 T HN 0.611 nan 8.240 nan 0.000 0.516 147 R N 1.380 121.881 120.500 0.002 0.000 2.066 147 R HA 0.145 4.479 4.340 -0.009 0.000 0.224 147 R C 1.969 178.297 176.300 0.046 0.000 1.122 147 R CA 1.355 57.467 56.100 0.020 0.000 0.974 147 R CB -0.201 30.108 30.300 0.015 0.000 0.871 147 R HN 0.442 nan 8.270 nan 0.000 0.435 148 N N -0.917 117.828 118.700 0.075 0.000 2.376 148 N HA -0.040 4.694 4.740 -0.009 0.000 0.177 148 N C 0.054 175.598 175.510 0.058 0.000 1.024 148 N CA 0.652 53.764 53.050 0.104 0.000 0.893 148 N CB 0.342 38.956 38.487 0.211 0.000 0.980 148 N HN 0.047 nan 8.380 nan 0.000 0.439 149 M N 0.833 120.445 119.600 0.020 0.000 2.693 149 M HA 0.323 4.798 4.480 -0.009 0.000 0.224 149 M C -2.782 173.547 176.300 0.048 0.000 1.149 149 M CA -2.611 52.690 55.300 0.002 0.000 0.622 149 M CB 1.113 33.647 32.600 -0.110 0.000 1.443 149 M HN -0.232 nan 8.290 nan 0.000 0.431 150 P HA 0.313 nan 4.420 nan 0.000 0.265 150 P C 0.931 178.273 177.300 0.070 0.000 1.193 150 P CA 1.069 64.196 63.100 0.044 0.000 0.765 150 P CB 0.640 32.357 31.700 0.028 0.000 0.823 151 G N 1.418 110.261 108.800 0.072 0.000 2.179 151 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.260 151 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.260 151 G C -0.021 174.952 174.900 0.122 0.000 0.977 151 G CA -0.190 44.955 45.100 0.075 0.000 0.641 151 G HN 0.555 nan 8.290 nan 0.000 0.533 152 Y N 0.445 120.759 120.300 0.024 0.000 2.597 152 Y HA 0.381 4.925 4.550 -0.011 0.000 0.336 152 Y C 1.576 177.531 175.900 0.091 0.000 1.216 152 Y CA 0.193 58.332 58.100 0.065 0.000 1.463 152 Y CB 0.179 38.663 38.460 0.040 0.000 1.303 152 Y HN 0.147 nan 8.280 nan 0.000 0.576 153 F N 4.799 124.380 119.950 -0.614 0.000 2.091 153 F HA -0.109 4.415 4.527 -0.005 0.000 0.299 153 F C 0.304 175.954 175.800 -0.249 0.000 1.103 153 F CA 1.458 59.212 58.000 -0.409 0.000 1.228 153 F CB -0.040 38.674 39.000 -0.477 0.000 0.984 153 F HN 0.345 nan 8.300 nan 0.000 0.477 154 I N 0.640 121.025 120.570 -0.308 0.000 2.468 154 I HA 0.286 4.451 4.170 -0.009 0.000 0.285 154 I C -0.074 176.044 176.117 0.001 0.000 1.039 154 I CA -0.680 60.446 61.300 -0.291 0.000 1.074 154 I CB 1.644 39.477 38.000 -0.280 0.000 1.228 154 I HN -0.006 nan 8.210 nan 0.000 0.436 155 V N 4.067 123.904 119.914 -0.128 0.000 3.337 155 V HA 0.543 4.657 4.120 -0.009 0.000 0.307 155 V C -0.320 175.498 176.094 -0.459 0.000 1.505 155 V CA 0.013 62.175 62.300 -0.229 0.000 1.072 155 V CB -0.531 31.140 31.823 -0.252 0.000 0.929 155 V HN 0.680 nan 8.190 nan 0.000 0.455 156 H N 0.927 119.948 119.070 -0.082 0.000 2.600 156 H HA 0.530 5.080 4.556 -0.009 0.000 0.357 156 H C 0.089 175.378 175.328 -0.064 0.000 1.106 156 H CA -0.493 55.511 56.048 -0.073 0.000 1.193 156 H CB 2.554 32.263 29.762 -0.088 0.000 1.594 156 H HN 0.073 nan 8.280 nan 0.000 0.526 157 Q N 1.897 121.741 119.800 0.072 0.000 2.016 157 Q HA -0.053 4.282 4.340 -0.009 0.000 0.200 157 Q C 2.156 178.173 176.000 0.028 0.000 0.978 157 Q CA 1.054 56.876 55.803 0.032 0.000 0.833 157 Q CB 0.058 28.802 28.738 0.010 0.000 0.895 157 Q HN 0.636 nan 8.270 nan 0.000 0.427 158 L N 0.734 121.971 121.223 0.024 0.000 2.201 158 L HA -0.127 4.207 4.340 -0.009 0.000 0.212 158 L C 2.464 179.326 176.870 -0.013 0.000 1.105 158 L CA 0.843 55.688 54.840 0.008 0.000 0.775 158 L CB -0.373 41.684 42.059 -0.004 0.000 0.913 158 L HN 0.330 nan 8.230 nan 0.000 0.440 159 E N 0.797 120.982 120.200 -0.025 0.000 2.077 159 E HA -0.238 4.107 4.350 -0.009 0.000 0.193 159 E C 2.232 178.775 176.600 -0.094 0.000 0.989 159 E CA 1.228 57.585 56.400 -0.072 0.000 0.800 159 E CB 0.062 29.711 29.700 -0.085 0.000 0.746 159 E HN 0.450 nan 8.360 nan 0.000 0.452 160 A N 0.489 123.268 122.820 -0.068 0.000 1.898 160 A HA -0.110 4.204 4.320 -0.009 0.000 0.216 160 A C 2.397 179.977 177.584 -0.006 0.000 1.181 160 A CA 1.283 53.281 52.037 -0.066 0.000 0.620 160 A CB -0.626 18.371 19.000 -0.006 0.000 0.819 160 A HN 0.222 nan 8.150 nan 0.000 0.442 161 V N 0.077 120.005 119.914 0.024 0.000 2.332 161 V HA -0.233 3.882 4.120 -0.009 0.000 0.248 161 V C 2.807 178.920 176.094 0.033 0.000 1.055 161 V CA 2.057 64.388 62.300 0.050 0.000 1.038 161 V CB -1.466 30.391 31.823 0.058 0.000 0.651 161 V HN 0.617 nan 8.190 nan 0.000 0.450 162 G N -0.505 108.296 108.800 0.002 0.000 2.418 162 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.217 162 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.217 162 G C 1.597 176.494 174.900 -0.006 0.000 1.158 162 G CA 0.910 46.006 45.100 -0.007 0.000 0.771 162 G HN 0.467 nan 8.290 nan 0.000 0.545 163 L N 0.185 121.382 121.223 -0.043 0.000 2.056 163 L HA -0.069 4.266 4.340 -0.009 0.000 0.207 163 L C 2.992 179.917 176.870 0.092 0.000 1.078 163 L CA 0.389 55.205 54.840 -0.040 0.000 0.749 163 L CB -0.377 41.523 42.059 -0.266 0.000 0.901 163 L HN 0.090 nan 8.230 nan 0.000 0.433 164 V N 0.157 120.130 119.914 0.100 0.000 2.407 164 V HA -0.318 3.797 4.120 -0.009 0.000 0.248 164 V C 2.544 178.709 176.094 0.118 0.000 1.055 164 V CA 1.904 64.290 62.300 0.144 0.000 1.049 164 V CB -0.560 31.349 31.823 0.144 0.000 0.662 164 V HN 0.463 nan 8.190 nan 0.000 0.455 165 K N 0.244 120.694 120.400 0.084 0.000 2.097 165 K HA -0.198 4.117 4.320 -0.009 0.000 0.206 165 K C 2.341 178.984 176.600 0.072 0.000 1.049 165 K CA 1.505 57.834 56.287 0.070 0.000 0.933 165 K CB -0.109 32.420 32.500 0.050 0.000 0.717 165 K HN 0.379 nan 8.250 nan 0.000 0.442 166 R N 0.087 120.633 120.500 0.076 0.000 2.115 166 R HA -0.063 4.271 4.340 -0.009 0.000 0.230 166 R C 2.258 178.620 176.300 0.103 0.000 1.111 166 R CA 1.141 57.289 56.100 0.080 0.000 0.976 166 R CB -0.226 30.120 30.300 0.076 0.000 0.870 166 R HN 0.040 nan 8.270 nan 0.000 0.445 167 V N 1.247 121.242 119.914 0.134 0.000 2.343 167 V HA -0.212 3.902 4.120 -0.009 0.000 0.247 167 V C 0.585 176.747 176.094 0.113 0.000 1.051 167 V CA 1.479 63.865 62.300 0.145 0.000 1.036 167 V CB -0.865 31.069 31.823 0.186 0.000 0.654 167 V HN 0.573 nan 8.190 nan 0.000 0.451 168 N N 0.598 119.359 118.700 0.101 0.000 2.746 168 N HA -0.174 4.560 4.740 -0.009 0.000 0.250 168 N C -0.486 175.070 175.510 0.076 0.000 1.055 168 N CA 0.363 53.460 53.050 0.079 0.000 0.699 168 N CB -0.500 38.026 38.487 0.065 0.000 0.919 168 N HN 0.395 nan 8.380 nan 0.000 0.548 169 R N 0.111 120.664 120.500 0.089 0.000 2.574 169 R HA 0.348 4.683 4.340 -0.009 0.000 0.288 169 R C -1.901 174.446 176.300 0.080 0.000 1.004 169 R CA -1.476 54.671 56.100 0.079 0.000 0.895 169 R CB 1.283 31.637 30.300 0.089 0.000 1.191 169 R HN 0.021 nan 8.270 nan 0.000 0.444 170 P HA -0.091 nan 4.420 nan 0.000 0.221 170 P C 0.463 177.801 177.300 0.064 0.000 1.150 170 P CA 0.949 64.083 63.100 0.056 0.000 0.800 170 P CB 0.301 32.024 31.700 0.039 0.000 0.787 171 N N -0.253 118.485 118.700 0.064 0.000 2.466 171 N HA 0.060 4.795 4.740 -0.009 0.000 0.251 171 N C -0.752 174.819 175.510 0.103 0.000 1.164 171 N CA -0.003 53.088 53.050 0.069 0.000 0.888 171 N CB -0.247 38.268 38.487 0.046 0.000 1.177 171 N HN -0.064 nan 8.380 nan 0.000 0.498 172 V N -0.354 119.642 119.914 0.137 0.000 2.709 172 V HA 0.894 5.009 4.120 -0.009 0.000 0.308 172 V C -0.200 176.014 176.094 0.199 0.000 1.062 172 V CA -0.761 61.664 62.300 0.209 0.000 0.901 172 V CB 1.259 33.241 31.823 0.267 0.000 1.003 172 V HN 0.571 nan 8.190 nan 0.000 0.425 173 A N 3.491 126.453 122.820 0.236 0.000 2.515 173 A HA 0.909 5.224 4.320 -0.009 0.000 0.299 173 A C -1.375 176.361 177.584 0.252 0.000 1.179 173 A CA -0.562 51.605 52.037 0.215 0.000 0.656 173 A CB 1.512 20.621 19.000 0.182 0.000 1.306 173 A HN 0.620 nan 8.150 nan 0.000 0.459 174 V N 1.074 121.133 119.914 0.241 0.000 2.539 174 V HA 0.458 4.572 4.120 -0.009 0.000 0.292 174 V C 0.241 176.486 176.094 0.250 0.000 1.045 174 V CA -0.283 62.156 62.300 0.233 0.000 0.945 174 V CB 1.396 33.341 31.823 0.203 0.000 0.993 174 V HN 0.825 nan 8.190 nan 0.000 0.464 175 Q N 3.422 123.338 119.800 0.192 0.000 2.390 175 Q HA 0.395 4.730 4.340 -0.009 0.000 0.249 175 Q C -1.028 175.031 176.000 0.098 0.000 0.996 175 Q CA -0.719 55.185 55.803 0.167 0.000 0.899 175 Q CB 1.146 29.930 28.738 0.076 0.000 1.216 175 Q HN 0.654 nan 8.270 nan 0.000 0.465 176 L N 5.457 126.710 121.223 0.050 0.000 2.315 176 L HA 0.303 4.638 4.340 -0.009 0.000 0.278 176 L C -1.001 175.829 176.870 -0.068 0.000 1.088 176 L CA 0.026 54.816 54.840 -0.083 0.000 0.899 176 L CB 0.857 42.693 42.059 -0.371 0.000 1.277 176 L HN 0.542 nan 8.230 nan 0.000 0.431 177 D N 4.086 124.504 120.400 0.030 0.000 2.347 177 D HA 0.101 4.735 4.640 -0.009 0.000 0.235 177 D C 1.030 177.361 176.300 0.052 0.000 1.149 177 D CA -0.079 53.956 54.000 0.058 0.000 0.850 177 D CB 1.013 41.911 40.800 0.163 0.000 1.061 177 D HN 0.601 nan 8.370 nan 0.000 0.487 178 L N 3.897 125.149 121.223 0.050 0.000 2.291 178 L HA -0.135 4.200 4.340 -0.009 0.000 0.214 178 L C 1.909 178.826 176.870 0.078 0.000 1.120 178 L CA 0.476 55.348 54.840 0.054 0.000 0.799 178 L CB -0.395 41.734 42.059 0.116 0.000 0.925 178 L HN 0.532 nan 8.230 nan 0.000 0.446 179 Y N 0.376 120.655 120.300 -0.035 0.000 2.114 179 Y HA -0.306 4.238 4.550 -0.010 0.000 0.284 179 Y C 2.833 178.674 175.900 -0.099 0.000 1.143 179 Y CA 1.829 59.869 58.100 -0.100 0.000 1.135 179 Y CB -0.218 38.114 38.460 -0.213 0.000 0.980 179 Y HN 0.185 nan 8.280 nan 0.000 0.499 180 H N -0.343 118.725 119.070 -0.004 0.000 2.389 180 H HA -0.020 4.532 4.556 -0.008 0.000 0.299 180 H C 2.365 177.608 175.328 -0.142 0.000 1.081 180 H CA 1.191 57.169 56.048 -0.117 0.000 1.345 180 H CB -0.850 28.913 29.762 0.001 0.000 1.393 180 H HN 0.524 nan 8.280 nan 0.000 0.520 181 A N 0.912 123.746 122.820 0.023 0.000 1.930 181 A HA -0.203 4.111 4.320 -0.009 0.000 0.217 181 A C 2.425 179.970 177.584 -0.065 0.000 1.175 181 A CA 1.804 53.824 52.037 -0.027 0.000 0.627 181 A CB -0.333 18.641 19.000 -0.043 0.000 0.815 181 A HN 0.312 nan 8.150 nan 0.000 0.443 182 Q N 0.177 119.919 119.800 -0.097 0.000 2.119 182 Q HA -0.035 4.299 4.340 -0.009 0.000 0.201 182 Q C 1.658 177.577 176.000 -0.135 0.000 0.972 182 Q CA 1.741 57.473 55.803 -0.118 0.000 0.847 182 Q CB -0.489 28.168 28.738 -0.135 0.000 0.903 182 Q HN 0.687 nan 8.270 nan 0.000 0.433 183 I N -0.652 119.804 120.570 -0.190 0.000 2.286 183 I HA -0.208 3.956 4.170 -0.009 0.000 0.245 183 I C 1.795 177.845 176.117 -0.112 0.000 1.104 183 I CA 0.842 62.031 61.300 -0.185 0.000 1.397 183 I CB -0.145 37.687 38.000 -0.280 0.000 1.072 183 I HN 0.265 nan 8.210 nan 0.000 0.417 184 M N -1.028 118.512 119.600 -0.101 0.000 2.466 184 M HA 0.017 4.492 4.480 -0.009 0.000 0.265 184 M C 1.175 177.493 176.300 0.030 0.000 1.122 184 M CA 1.400 56.649 55.300 -0.084 0.000 1.157 184 M CB -0.636 31.823 32.600 -0.235 0.000 1.352 184 M HN 0.137 nan 8.290 nan 0.000 0.464 185 D N -0.865 119.544 120.400 0.014 0.000 2.753 185 D HA 0.311 4.946 4.640 -0.009 0.000 0.291 185 D C 1.204 177.502 176.300 -0.003 0.000 1.075 185 D CA 1.228 55.255 54.000 0.045 0.000 0.946 185 D CB 0.712 41.543 40.800 0.052 0.000 1.376 185 D HN 0.304 nan 8.370 nan 0.000 0.482 186 G N 1.607 110.389 108.800 -0.031 0.000 2.645 186 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.239 186 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.239 186 G C -0.265 174.612 174.900 -0.039 0.000 1.331 186 G CA 0.207 45.280 45.100 -0.045 0.000 0.890 186 G HN 0.297 nan 8.290 nan 0.000 0.572 187 D N -1.209 119.167 120.400 -0.039 0.000 2.697 187 D HA -0.146 4.489 4.640 -0.009 0.000 0.235 187 D C 1.618 177.901 176.300 -0.027 0.000 1.167 187 D CA 1.329 55.311 54.000 -0.029 0.000 0.656 187 D CB -1.095 39.692 40.800 -0.021 0.000 1.025 187 D HN 0.770 nan 8.370 nan 0.000 0.419 188 L N -0.686 120.515 121.223 -0.037 0.000 2.109 188 L HA -0.109 4.225 4.340 -0.009 0.000 0.207 188 L C 2.499 179.354 176.870 -0.025 0.000 1.086 188 L CA 1.480 56.291 54.840 -0.048 0.000 0.760 188 L CB -0.556 41.459 42.059 -0.073 0.000 0.910 188 L HN 0.179 nan 8.230 nan 0.000 0.437 189 T N -0.639 113.928 114.554 0.022 0.000 2.708 189 T HA -0.123 4.222 4.350 -0.009 0.000 0.266 189 T C 2.061 176.780 174.700 0.033 0.000 1.037 189 T CA 1.025 63.158 62.100 0.055 0.000 1.146 189 T CB -0.111 68.849 68.868 0.153 0.000 0.865 189 T HN 0.187 nan 8.240 nan 0.000 0.435 190 R N 0.628 121.144 120.500 0.027 0.000 2.148 190 R HA 0.134 4.469 4.340 -0.009 0.000 0.223 190 R C 2.307 178.615 176.300 0.014 0.000 1.088 190 R CA 0.498 56.611 56.100 0.022 0.000 0.985 190 R CB -1.049 29.260 30.300 0.016 0.000 0.880 190 R HN 0.308 nan 8.270 nan 0.000 0.451 191 L N 1.048 122.269 121.223 -0.004 0.000 2.027 191 L HA -0.053 4.281 4.340 -0.009 0.000 0.206 191 L C 2.123 178.985 176.870 -0.013 0.000 1.074 191 L CA 1.501 56.333 54.840 -0.014 0.000 0.745 191 L CB -0.462 41.573 42.059 -0.039 0.000 0.898 191 L HN 0.012 nan 8.230 nan 0.000 0.433 192 I N -0.458 120.087 120.570 -0.041 0.000 2.208 192 I HA -0.332 3.833 4.170 -0.009 0.000 0.245 192 I C 2.383 178.567 176.117 0.112 0.000 1.097 192 I CA 1.619 62.899 61.300 -0.034 0.000 1.363 192 I CB -0.379 37.580 38.000 -0.069 0.000 1.051 192 I HN 0.379 nan 8.210 nan 0.000 0.413 193 E N 0.792 121.038 120.200 0.076 0.000 2.077 193 E HA -0.234 4.110 4.350 -0.009 0.000 0.193 193 E C 2.160 178.813 176.600 0.088 0.000 0.989 193 E CA 1.175 57.626 56.400 0.085 0.000 0.800 193 E CB -0.015 29.719 29.700 0.057 0.000 0.746 193 E HN 0.445 nan 8.360 nan 0.000 0.452 194 K N 0.133 120.575 120.400 0.070 0.000 2.148 194 K HA -0.030 4.284 4.320 -0.009 0.000 0.204 194 K C 1.786 178.444 176.600 0.097 0.000 1.050 194 K CA 1.053 57.379 56.287 0.065 0.000 0.942 194 K CB 0.037 32.563 32.500 0.043 0.000 0.724 194 K HN 0.107 nan 8.250 nan 0.000 0.446 195 M N 0.981 120.669 119.600 0.146 0.000 2.561 195 M HA 0.017 4.492 4.480 -0.009 0.000 0.238 195 M C 0.147 176.636 176.300 0.315 0.000 1.131 195 M CA -0.248 55.192 55.300 0.233 0.000 1.046 195 M CB -0.091 32.662 32.600 0.256 0.000 1.532 195 M HN 0.006 nan 8.290 nan 0.000 0.497 196 N N 1.128 119.966 118.700 0.231 0.000 2.412 196 N HA 0.087 4.822 4.740 -0.009 0.000 0.258 196 N C 1.016 176.531 175.510 0.008 0.000 1.236 196 N CA 1.772 54.902 53.050 0.134 0.000 0.882 196 N CB 0.499 39.049 38.487 0.105 0.000 1.066 196 N HN 0.437 nan 8.380 nan 0.000 0.465 197 G N 1.773 110.486 108.800 -0.144 0.000 2.179 197 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.260 197 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.260 197 G C 0.545 175.406 174.900 -0.066 0.000 0.977 197 G CA 0.603 45.638 45.100 -0.108 0.000 0.641 197 G HN 1.003 nan 8.290 nan 0.000 0.533 198 A N -0.741 122.063 122.820 -0.027 0.000 2.469 198 A HA 0.726 5.041 4.320 -0.009 0.000 0.245 198 A C 0.379 178.073 177.584 0.183 0.000 1.221 198 A CA 0.765 52.857 52.037 0.092 0.000 0.946 198 A CB 0.178 19.262 19.000 0.141 0.000 1.049 198 A HN 1.393 nan 8.150 nan 0.000 0.529 199 F N -2.620 117.388 119.950 0.097 0.000 2.520 199 F HA 0.750 5.271 4.527 -0.010 0.000 0.322 199 F C 0.385 176.300 175.800 0.192 0.000 1.103 199 F CA -0.869 57.194 58.000 0.105 0.000 0.926 199 F CB 1.496 40.511 39.000 0.024 0.000 1.154 199 F HN -0.203 nan 8.300 nan 0.000 0.453 200 S N 0.379 116.269 115.700 0.317 0.000 2.559 200 S HA 0.131 4.596 4.470 -0.009 0.000 0.226 200 S C -0.763 174.144 174.600 0.511 0.000 1.000 200 S CA 0.106 58.499 58.200 0.321 0.000 0.948 200 S CB -0.455 62.875 63.200 0.218 0.000 0.870 200 S HN 0.792 nan 8.310 nan 0.000 0.497 201 H N -0.236 119.071 119.070 0.395 0.000 3.046 201 H HA 0.645 5.195 4.556 -0.009 0.000 0.363 201 H C -1.627 173.858 175.328 0.261 0.000 1.203 201 H CA -0.453 55.811 56.048 0.359 0.000 1.169 201 H CB 1.261 31.155 29.762 0.220 0.000 1.851 201 H HN -0.100 nan 8.280 nan 0.000 0.546 202 V N 3.926 123.632 119.914 -0.348 0.000 2.789 202 V HA 0.466 4.580 4.120 -0.009 0.000 0.311 202 V C -0.647 175.214 176.094 -0.387 0.000 1.073 202 V CA -0.713 61.408 62.300 -0.299 0.000 0.921 202 V CB 1.990 33.644 31.823 -0.282 0.000 1.009 202 V HN 0.755 nan 8.190 nan 0.000 0.426 203 Q N 3.304 123.010 119.800 -0.158 0.000 2.413 203 Q HA 0.800 5.134 4.340 -0.009 0.000 0.276 203 Q C -1.183 174.821 176.000 0.007 0.000 1.099 203 Q CA -0.737 55.031 55.803 -0.059 0.000 0.814 203 Q CB 3.311 32.047 28.738 -0.004 0.000 1.379 203 Q HN 0.827 nan 8.270 nan 0.000 0.436 204 I N -2.112 118.458 120.570 0.000 0.000 2.865 204 I HA 1.013 5.177 4.170 -0.009 0.000 0.302 204 I C -1.446 174.591 176.117 -0.133 0.000 1.140 204 I CA -0.924 60.327 61.300 -0.081 0.000 1.021 204 I CB 2.373 40.191 38.000 -0.303 0.000 1.233 204 I HN 0.656 nan 8.210 nan 0.000 0.427 205 A N 2.722 125.450 122.820 -0.152 0.000 2.599 205 A HA 0.625 4.939 4.320 -0.009 0.000 0.294 205 A C -0.487 177.106 177.584 0.014 0.000 1.055 205 A CA -0.196 51.751 52.037 -0.151 0.000 0.683 205 A CB 1.135 19.991 19.000 -0.240 0.000 1.278 205 A HN 1.207 nan 8.150 nan 0.000 0.412 206 S N 0.235 115.901 115.700 -0.058 0.000 2.563 206 S HA 0.466 4.930 4.470 -0.009 0.000 0.284 206 S C -0.005 174.708 174.600 0.187 0.000 1.331 206 S CA -0.097 58.160 58.200 0.094 0.000 1.047 206 S CB 0.583 63.778 63.200 -0.008 0.000 0.859 206 S HN 1.496 nan 8.310 nan 0.000 0.514 207 V N 4.541 124.552 119.914 0.161 0.000 2.495 207 V HA 0.437 4.552 4.120 -0.009 0.000 0.298 207 V C -1.455 174.660 176.094 0.034 0.000 1.031 207 V CA -1.528 60.836 62.300 0.107 0.000 0.871 207 V CB 1.744 33.566 31.823 -0.002 0.000 0.988 207 V HN 0.895 nan 8.190 nan 0.000 0.432 208 P HA 0.149 nan 4.420 nan 0.000 0.261 208 P C 0.245 177.604 177.300 0.098 0.000 1.268 208 P CA 0.291 63.421 63.100 0.051 0.000 0.833 208 P CB 0.695 32.398 31.700 0.006 0.000 1.231 209 D N 0.246 120.642 120.400 -0.007 0.000 2.339 209 D HA 0.049 4.683 4.640 -0.009 0.000 0.217 209 D C 0.657 176.632 176.300 -0.542 0.000 1.050 209 D CA -0.018 53.859 54.000 -0.204 0.000 0.856 209 D CB -0.136 40.559 40.800 -0.175 0.000 0.922 209 D HN 0.053 nan 8.370 nan 0.000 0.518 210 R N 0.682 120.997 120.500 -0.309 0.000 3.423 210 R HA -0.159 4.176 4.340 -0.009 0.000 0.271 210 R C -0.420 175.663 176.300 -0.363 0.000 1.093 210 R CA 0.421 56.260 56.100 -0.436 0.000 0.730 210 R CB -1.428 28.514 30.300 -0.598 0.000 1.190 210 R HN 0.283 nan 8.270 nan 0.000 0.437 211 H N -0.207 118.793 119.070 -0.116 0.000 3.247 211 H HA 0.270 4.821 4.556 -0.009 0.000 0.262 211 H C 0.162 175.147 175.328 -0.571 0.000 1.646 211 H CA -0.841 55.099 56.048 -0.181 0.000 1.600 211 H CB -0.010 29.677 29.762 -0.126 0.000 1.635 211 H HN 0.109 nan 8.280 nan 0.000 0.915 212 E N 2.529 122.316 120.200 -0.688 0.000 2.534 212 E HA -0.020 4.324 4.350 -0.009 0.000 0.264 212 E C -1.892 174.228 176.600 -0.801 0.000 0.981 212 E CA -0.678 55.025 56.400 -1.161 0.000 0.948 212 E CB 0.189 29.563 29.700 -0.543 0.000 0.934 212 E HN 0.293 nan 8.360 nan 0.000 0.459 213 P HA 0.015 nan 4.420 nan 0.000 0.246 213 P C -0.886 176.200 177.300 -0.355 0.000 1.686 213 P CA 0.240 62.884 63.100 -0.759 0.000 0.867 213 P CB -0.086 30.864 31.700 -1.250 0.000 1.733 214 D N -1.124 119.143 120.400 -0.222 0.000 2.582 214 D HA 0.060 4.695 4.640 -0.009 0.000 0.246 214 D C 0.111 176.410 176.300 -0.001 0.000 1.334 214 D CA -0.273 53.710 54.000 -0.029 0.000 0.805 214 D CB 0.211 41.047 40.800 0.061 0.000 1.087 214 D HN 0.357 nan 8.370 nan 0.000 0.499 215 E N -1.017 119.176 120.200 -0.012 0.000 2.449 215 E HA 0.584 4.928 4.350 -0.009 0.000 0.278 215 E C 0.223 176.833 176.600 0.018 0.000 0.992 215 E CA -1.047 55.358 56.400 0.007 0.000 0.807 215 E CB 1.853 31.560 29.700 0.011 0.000 1.350 215 E HN 0.117 nan 8.360 nan 0.000 0.462 216 G N 1.085 109.892 108.800 0.012 0.000 2.627 216 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.214 216 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.214 216 G C 0.467 175.353 174.900 -0.023 0.000 1.331 216 G CA 0.093 45.197 45.100 0.006 0.000 0.891 216 G HN 0.892 nan 8.290 nan 0.000 0.539 217 E N -0.663 119.514 120.200 -0.039 0.000 2.358 217 E HA 0.129 4.474 4.350 -0.009 0.000 0.195 217 E C 1.050 177.580 176.600 -0.117 0.000 1.010 217 E CA 0.356 56.715 56.400 -0.069 0.000 0.856 217 E CB 0.062 29.723 29.700 -0.066 0.000 0.795 217 E HN 0.526 nan 8.360 nan 0.000 0.504 218 L N 2.039 123.162 121.223 -0.166 0.000 2.325 218 L HA 0.269 4.604 4.340 -0.009 0.000 0.279 218 L C -0.032 176.666 176.870 -0.287 0.000 1.054 218 L CA -0.989 53.664 54.840 -0.311 0.000 0.804 218 L CB 1.105 42.800 42.059 -0.607 0.000 1.200 218 L HN -0.024 nan 8.230 nan 0.000 0.436 219 N N 1.452 119.997 118.700 -0.258 0.000 2.719 219 N HA 0.073 4.807 4.740 -0.009 0.000 0.243 219 N C 0.410 175.785 175.510 -0.226 0.000 1.104 219 N CA 0.005 52.957 53.050 -0.164 0.000 0.981 219 N CB 0.231 38.658 38.487 -0.099 0.000 1.290 219 N HN 0.368 nan 8.380 nan 0.000 0.513 220 Y N 3.045 123.199 120.300 -0.244 0.000 2.224 220 Y HA 0.004 4.548 4.550 -0.010 0.000 0.289 220 Y C -0.664 174.680 175.900 -0.925 0.000 1.146 220 Y CA 0.978 58.746 58.100 -0.553 0.000 1.182 220 Y CB -0.896 37.217 38.460 -0.579 0.000 0.983 220 Y HN 0.518 nan 8.280 nan 0.000 0.524 221 P HA -0.230 nan 4.420 nan 0.000 0.216 221 P C 1.309 178.612 177.300 0.004 0.000 1.150 221 P CA 1.595 64.628 63.100 -0.111 0.000 0.837 221 P CB -0.255 31.527 31.700 0.138 0.000 0.786 222 Y N 0.322 120.562 120.300 -0.099 0.000 2.181 222 Y HA -0.156 4.389 4.550 -0.009 0.000 0.288 222 Y C 2.056 177.935 175.900 -0.035 0.000 1.146 222 Y CA 1.460 59.535 58.100 -0.043 0.000 1.164 222 Y CB -1.054 37.365 38.460 -0.068 0.000 0.982 222 Y HN -0.214 nan 8.280 nan 0.000 0.515 223 L N -1.260 119.891 121.223 -0.120 0.000 2.093 223 L HA -0.212 4.122 4.340 -0.009 0.000 0.208 223 L C 2.198 179.087 176.870 0.031 0.000 1.085 223 L CA 0.838 55.603 54.840 -0.124 0.000 0.755 223 L CB -0.686 41.308 42.059 -0.108 0.000 0.904 223 L HN 0.177 nan 8.230 nan 0.000 0.435 224 F N 0.307 120.311 119.950 0.090 0.000 2.161 224 F HA -0.238 4.283 4.527 -0.010 0.000 0.300 224 F C 2.987 178.808 175.800 0.035 0.000 1.089 224 F CA 1.267 59.328 58.000 0.103 0.000 1.282 224 F CB -1.571 37.549 39.000 0.200 0.000 1.010 224 F HN 0.209 nan 8.300 nan 0.000 0.485 225 S N -0.310 115.467 115.700 0.128 0.000 2.406 225 S HA -0.081 4.383 4.470 -0.009 0.000 0.228 225 S C 2.052 176.606 174.600 -0.078 0.000 1.020 225 S CA 1.083 59.295 58.200 0.020 0.000 0.965 225 S CB -1.000 62.179 63.200 -0.035 0.000 0.798 225 S HN 0.132 nan 8.310 nan 0.000 0.488 226 V N 2.209 122.005 119.914 -0.197 0.000 2.307 226 V HA -0.078 4.036 4.120 -0.009 0.000 0.245 226 V C 2.590 178.688 176.094 0.007 0.000 1.045 226 V CA 1.687 63.893 62.300 -0.157 0.000 1.024 226 V CB -0.887 30.802 31.823 -0.223 0.000 0.651 226 V HN 0.453 nan 8.190 nan 0.000 0.449 227 L N -0.349 120.917 121.223 0.072 0.000 2.042 227 L HA -0.174 4.161 4.340 -0.009 0.000 0.210 227 L C 2.789 179.769 176.870 0.182 0.000 1.076 227 L CA 1.464 56.404 54.840 0.167 0.000 0.749 227 L CB -0.634 41.545 42.059 0.200 0.000 0.893 227 L HN 0.340 nan 8.230 nan 0.000 0.432 228 E N -0.090 120.187 120.200 0.127 0.000 2.072 228 E HA -0.180 4.165 4.350 -0.009 0.000 0.191 228 E C 2.398 179.038 176.600 0.067 0.000 0.985 228 E CA 1.590 58.045 56.400 0.091 0.000 0.801 228 E CB -0.263 29.485 29.700 0.081 0.000 0.750 228 E HN 0.540 nan 8.360 nan 0.000 0.452 229 S N 1.037 116.768 115.700 0.051 0.000 2.382 229 S HA -0.134 4.330 4.470 -0.009 0.000 0.228 229 S C 2.180 176.809 174.600 0.050 0.000 1.027 229 S CA 1.600 59.822 58.200 0.037 0.000 0.991 229 S CB -0.691 62.517 63.200 0.013 0.000 0.823 229 S HN 0.169 nan 8.310 nan 0.000 0.469 230 V N -1.768 118.192 119.914 0.076 0.000 3.573 230 V HA 0.555 4.669 4.120 -0.009 0.000 0.270 230 V C 1.545 177.684 176.094 0.076 0.000 1.221 230 V CA 0.340 62.691 62.300 0.086 0.000 1.163 230 V CB -1.220 30.682 31.823 0.131 0.000 0.847 230 V HN 0.997 nan 8.190 nan 0.000 0.468 231 G N -0.556 108.288 108.800 0.074 0.000 2.142 231 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.225 231 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.225 231 G C -0.221 174.704 174.900 0.041 0.000 1.015 231 G CA 0.210 45.332 45.100 0.037 0.000 0.716 231 G HN 0.949 nan 8.290 nan 0.000 0.508 232 Y N 1.412 121.696 120.300 -0.027 0.000 2.465 232 Y HA 0.552 5.096 4.550 -0.009 0.000 0.331 232 Y C 1.109 176.971 175.900 -0.062 0.000 1.102 232 Y CA -0.622 57.449 58.100 -0.048 0.000 1.358 232 Y CB 0.562 39.057 38.460 0.059 0.000 1.213 232 Y HN 0.115 nan 8.280 nan 0.000 0.525 233 R N 4.621 124.699 120.500 -0.703 0.000 2.642 233 R HA 0.248 4.582 4.340 -0.009 0.000 0.435 233 R C 0.523 176.376 176.300 -0.745 0.000 1.046 233 R CA 0.259 56.003 56.100 -0.594 0.000 1.103 233 R CB 0.476 30.584 30.300 -0.319 0.000 1.425 233 R HN 0.884 nan 8.270 nan 0.000 0.586 234 G N -0.011 107.997 108.800 -1.318 0.000 2.504 234 G HA2 0.259 4.213 3.960 -0.009 0.000 0.257 234 G HA3 0.259 4.213 3.960 -0.009 0.000 0.257 234 G C -0.848 173.837 174.900 -0.358 0.000 1.451 234 G CA -0.333 44.391 45.100 -0.628 0.000 1.059 234 G HN 0.083 nan 8.290 nan 0.000 0.550 235 W N -2.070 119.290 121.300 0.101 0.000 2.576 235 W HA 0.554 5.209 4.660 -0.008 0.000 0.360 235 W C -0.631 175.963 176.519 0.126 0.000 1.109 235 W CA -0.555 56.864 57.345 0.123 0.000 1.237 235 W CB 1.903 31.490 29.460 0.212 0.000 1.369 235 W HN 0.165 nan 8.180 nan 0.000 0.609 236 V N 2.546 122.589 119.914 0.214 0.000 2.326 236 V HA 0.522 4.637 4.120 -0.009 0.000 0.281 236 V C 0.428 176.644 176.094 0.203 0.000 1.015 236 V CA -0.931 61.390 62.300 0.035 0.000 0.823 236 V CB 0.580 32.260 31.823 -0.240 0.000 1.009 236 V HN 0.675 nan 8.190 nan 0.000 0.436 237 G N 2.819 111.670 108.800 0.085 0.000 2.380 237 G HA2 0.288 4.242 3.960 -0.009 0.000 0.262 237 G HA3 0.288 4.242 3.960 -0.009 0.000 0.262 237 G C 0.064 175.039 174.900 0.125 0.000 1.243 237 G CA -0.241 44.967 45.100 0.180 0.000 0.865 237 G HN 0.797 nan 8.290 nan 0.000 0.513 238 C N 2.749 122.101 119.300 0.087 0.000 2.298 238 C HA 0.261 4.715 4.460 -0.009 0.000 0.451 238 C C 1.027 175.877 174.990 -0.233 0.000 1.028 238 C CA -0.613 58.404 59.018 -0.002 0.000 1.324 238 C CB -1.487 26.267 27.740 0.023 0.000 1.534 238 C HN 0.800 nan 8.230 nan 0.000 0.528 239 E N 2.607 122.735 120.200 -0.119 0.000 2.127 239 E HA 0.245 4.590 4.350 -0.009 0.000 0.262 239 E C -0.703 175.812 176.600 -0.142 0.000 1.144 239 E CA -0.210 56.099 56.400 -0.152 0.000 1.144 239 E CB 0.115 29.767 29.700 -0.080 0.000 1.297 239 E HN 0.771 nan 8.360 nan 0.000 0.469 240 Y N -0.325 119.875 120.300 -0.167 0.000 2.576 240 Y HA 0.530 5.075 4.550 -0.009 0.000 0.346 240 Y C -0.756 175.075 175.900 -0.116 0.000 1.018 240 Y CA -1.797 56.190 58.100 -0.188 0.000 1.050 240 Y CB 0.709 39.054 38.460 -0.191 0.000 1.280 240 Y HN -0.090 nan 8.280 nan 0.000 0.474 241 N N 3.387 122.208 118.700 0.201 0.000 2.439 241 N HA 0.319 5.053 4.740 -0.009 0.000 0.249 241 N C -2.914 172.824 175.510 0.379 0.000 1.003 241 N CA -1.618 51.549 53.050 0.196 0.000 0.942 241 N CB 1.267 39.840 38.487 0.143 0.000 1.115 241 N HN 0.421 nan 8.380 nan 0.000 0.505 242 P HA 0.110 nan 4.420 nan 0.000 0.266 242 P C 0.965 178.264 177.300 -0.002 0.000 1.195 242 P CA -0.119 63.110 63.100 0.215 0.000 0.768 242 P CB 1.123 32.883 31.700 0.101 0.000 0.838 243 R N 1.725 122.111 120.500 -0.190 0.000 2.096 243 R HA -0.101 4.234 4.340 -0.009 0.000 0.240 243 R C 1.485 177.668 176.300 -0.194 0.000 1.139 243 R CA 2.086 57.935 56.100 -0.418 0.000 0.952 243 R CB -0.579 29.526 30.300 -0.324 0.000 0.854 243 R HN 0.662 nan 8.270 nan 0.000 0.436 244 G N -0.554 108.190 108.800 -0.094 0.000 3.366 244 G HA2 0.154 4.109 3.960 -0.009 0.000 0.179 244 G HA3 0.154 4.109 3.960 -0.009 0.000 0.179 244 G C -1.196 173.689 174.900 -0.025 0.000 1.143 244 G CA -0.644 44.426 45.100 -0.050 0.000 0.810 244 G HN 0.028 nan 8.290 nan 0.000 0.697 245 K N 0.597 120.990 120.400 -0.012 0.000 2.448 245 K HA 0.219 4.533 4.320 -0.009 0.000 0.278 245 K C 1.438 178.027 176.600 -0.019 0.000 1.009 245 K CA 0.467 56.750 56.287 -0.006 0.000 0.995 245 K CB 0.626 33.133 32.500 0.011 0.000 0.917 245 K HN 0.309 nan 8.250 nan 0.000 0.481 246 T N 3.657 118.169 114.554 -0.071 0.000 2.635 246 T HA -0.173 4.172 4.350 -0.009 0.000 0.267 246 T C 1.101 175.753 174.700 -0.080 0.000 1.040 246 T CA 1.923 63.916 62.100 -0.178 0.000 1.156 246 T CB -0.154 68.369 68.868 -0.576 0.000 0.863 246 T HN 0.667 nan 8.240 nan 0.000 0.430 247 E N 0.907 121.105 120.200 -0.004 0.000 2.204 247 E HA 0.008 4.353 4.350 -0.009 0.000 0.194 247 E C 2.420 179.060 176.600 0.068 0.000 0.989 247 E CA 0.618 57.067 56.400 0.081 0.000 0.824 247 E CB -0.171 29.609 29.700 0.133 0.000 0.756 247 E HN 0.297 nan 8.360 nan 0.000 0.477 248 S N -0.226 115.502 115.700 0.048 0.000 2.447 248 S HA -0.050 4.415 4.470 -0.009 0.000 0.233 248 S C 1.825 176.460 174.600 0.058 0.000 1.006 248 S CA 0.901 59.127 58.200 0.044 0.000 0.957 248 S CB -0.005 63.212 63.200 0.028 0.000 0.773 248 S HN 0.448 nan 8.310 nan 0.000 0.507 249 G N 0.409 109.258 108.800 0.081 0.000 3.042 249 G HA2 0.193 4.147 3.960 -0.009 0.000 0.212 249 G HA3 0.193 4.147 3.960 -0.009 0.000 0.212 249 G C 0.801 175.833 174.900 0.219 0.000 1.166 249 G CA -0.171 45.010 45.100 0.135 0.000 0.767 249 G HN 0.437 nan 8.290 nan 0.000 0.546 250 L N 0.903 122.202 121.223 0.127 0.000 2.629 250 L HA 0.223 4.557 4.340 -0.009 0.000 0.230 250 L C 2.709 179.519 176.870 -0.101 0.000 1.151 250 L CA 0.003 54.846 54.840 0.006 0.000 0.924 250 L CB 0.192 42.287 42.059 0.059 0.000 1.137 250 L HN 0.246 nan 8.230 nan 0.000 0.457 251 A N 1.334 124.166 122.820 0.019 0.000 1.940 251 A HA -0.210 4.105 4.320 -0.009 0.000 0.219 251 A C 2.074 179.672 177.584 0.023 0.000 1.176 251 A CA 1.605 53.649 52.037 0.013 0.000 0.631 251 A CB -0.673 18.364 19.000 0.063 0.000 0.814 251 A HN 0.776 nan 8.150 nan 0.000 0.446 252 W N -1.743 119.620 121.300 0.106 0.000 2.374 252 W HA -0.146 4.508 4.660 -0.009 0.000 0.288 252 W C 1.520 178.180 176.519 0.234 0.000 1.218 252 W CA 1.073 58.506 57.345 0.146 0.000 1.245 252 W CB -0.917 28.611 29.460 0.114 0.000 1.126 252 W HN 0.353 nan 8.180 nan 0.000 0.545 253 F N 2.557 121.831 119.950 -1.126 0.000 2.710 253 F HA 0.332 4.854 4.527 -0.008 0.000 0.298 253 F C 2.439 177.941 175.800 -0.496 0.000 1.137 253 F CA 0.729 58.002 58.000 -1.211 0.000 1.444 253 F CB -0.718 37.282 39.000 -1.667 0.000 1.111 253 F HN -0.083 nan 8.300 nan 0.000 0.580 254 A N 1.491 124.055 122.820 -0.427 0.000 1.903 254 A HA -0.199 4.115 4.320 -0.009 0.000 0.219 254 A C -0.074 177.226 177.584 -0.472 0.000 1.191 254 A CA 2.112 53.906 52.037 -0.405 0.000 0.638 254 A CB -2.192 16.677 19.000 -0.219 0.000 0.823 254 A HN 0.363 nan 8.150 nan 0.000 0.451 255 P HA -0.088 nan 4.420 nan 0.000 0.225 255 P C 0.250 177.109 177.300 -0.735 0.000 1.148 255 P CA 1.022 63.746 63.100 -0.628 0.000 0.779 255 P CB -0.097 31.114 31.700 -0.816 0.000 0.780 256 Y N -1.191 118.848 120.300 -0.434 0.000 2.445 256 Y HA 0.186 4.731 4.550 -0.009 0.000 0.247 256 Y C 1.271 176.795 175.900 -0.625 0.000 1.129 256 Y CA -0.697 57.184 58.100 -0.365 0.000 1.251 256 Y CB -0.325 38.072 38.460 -0.104 0.000 1.176 256 Y HN -0.109 nan 8.280 nan 0.000 0.522 257 R N 0.870 120.825 120.500 -0.908 0.000 2.641 257 R HA 0.326 4.661 4.340 -0.009 0.000 0.269 257 R C -0.851 175.259 176.300 -0.317 0.000 1.074 257 R CA -0.224 55.325 56.100 -0.918 0.000 1.133 257 R CB 0.236 29.962 30.300 -0.957 0.000 1.029 257 R HN 0.057 nan 8.270 nan 0.000 0.488 258 D N 0.000 120.322 120.400 -0.131 0.000 6.856 258 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 258 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 258 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683