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 2ix2_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIVYPNAKD FFSFINSITN VTDSIILNFT EDGIFSRHLT EDKVLMAIMR DATA SEQUENCE IPKDVLSEYS IDSPTSVKLD VSSVKKILSK ASXXKATIEL TXXDSGLKII DATA SEQUENCE IRDEKSGAKS TIYIKXXXXX XXXXXXXXXN LAVNFTTDES VLNVIAADVT DATA SEQUENCE LVGEEMRIST EEDKIKIEAG XXXXRYVAFL MKDKPLKELS IDTSASSSYS DATA SEQUENCE AEMFKDAVKG LRGFSAPTMV SFGENLPMKI DVEAVSGGHM IFWIAPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.689 175.800 -0.185 0.000 0.967 2 F CA 0.000 57.866 58.000 -0.224 0.000 1.383 2 F CB 0.000 38.858 39.000 -0.237 0.000 1.145 3 K N 3.865 124.237 120.400 -0.047 0.000 2.589 3 K HA 0.580 4.899 4.320 -0.001 0.000 0.298 3 K C -2.319 174.232 176.600 -0.082 0.000 1.136 3 K CA -0.372 55.888 56.287 -0.044 0.000 1.020 3 K CB 1.046 33.519 32.500 -0.046 0.000 1.345 3 K HN 0.521 nan 8.250 nan 0.000 0.478 4 I N 3.450 124.007 120.570 -0.022 0.000 2.436 4 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 4 I C -0.677 175.428 176.117 -0.021 0.000 1.010 4 I CA -0.838 60.455 61.300 -0.012 0.000 1.098 4 I CB 2.132 40.179 38.000 0.079 0.000 1.266 4 I HN 0.145 nan 8.210 nan 0.000 0.434 5 V N 6.879 126.747 119.914 -0.077 0.000 2.349 5 V HA 0.367 4.486 4.120 -0.001 0.000 0.284 5 V C -0.870 175.178 176.094 -0.077 0.000 1.014 5 V CA -0.756 61.535 62.300 -0.015 0.000 0.826 5 V CB 0.515 32.344 31.823 0.010 0.000 1.009 5 V HN 0.401 nan 8.190 nan 0.000 0.431 6 Y N 6.728 126.992 120.300 -0.060 0.000 2.304 6 Y HA 0.332 4.881 4.550 -0.001 0.000 0.328 6 Y C -0.985 174.920 175.900 0.009 0.000 1.123 6 Y CA -2.403 55.666 58.100 -0.051 0.000 1.218 6 Y CB 0.558 38.941 38.460 -0.129 0.000 1.207 6 Y HN 0.390 nan 8.280 nan 0.000 0.495 7 P HA -0.177 nan 4.420 nan 0.000 0.215 7 P C -0.055 177.327 177.300 0.137 0.000 1.157 7 P CA 1.464 64.639 63.100 0.126 0.000 0.868 7 P CB 0.407 32.170 31.700 0.105 0.000 0.788 8 N N -1.627 117.178 118.700 0.176 0.000 2.354 8 N HA 0.421 5.160 4.740 -0.001 0.000 0.287 8 N C 0.681 176.299 175.510 0.180 0.000 1.016 8 N CA -0.331 52.810 53.050 0.152 0.000 0.871 8 N CB 1.305 39.872 38.487 0.134 0.000 1.299 8 N HN -0.186 nan 8.380 nan 0.000 0.482 9 A N 3.950 126.850 122.820 0.134 0.000 1.933 9 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 9 A C 1.952 179.638 177.584 0.169 0.000 1.175 9 A CA 1.269 53.391 52.037 0.141 0.000 0.628 9 A CB -0.457 18.584 19.000 0.067 0.000 0.814 9 A HN 0.765 nan 8.150 nan 0.000 0.444 10 K N -0.480 119.992 120.400 0.120 0.000 2.026 10 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 10 K C 1.340 178.027 176.600 0.144 0.000 1.048 10 K CA 1.727 58.090 56.287 0.127 0.000 0.929 10 K CB -0.245 32.287 32.500 0.054 0.000 0.713 10 K HN 0.340 nan 8.250 nan 0.000 0.439 11 D N 0.155 120.651 120.400 0.159 0.000 2.097 11 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 11 D C 1.602 178.134 176.300 0.386 0.000 0.989 11 D CA 0.884 55.006 54.000 0.202 0.000 0.827 11 D CB -0.282 40.720 40.800 0.336 0.000 0.966 11 D HN 0.160 nan 8.370 nan 0.000 0.456 12 F N 0.206 120.300 119.950 0.240 0.000 2.216 12 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 12 F C 2.014 177.899 175.800 0.142 0.000 1.085 12 F CA 0.623 58.720 58.000 0.162 0.000 1.326 12 F CB -0.614 38.228 39.000 -0.264 0.000 1.027 12 F HN -0.068 nan 8.300 nan 0.000 0.497 13 F N 0.056 119.969 119.950 -0.063 0.000 2.126 13 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 13 F C 2.491 178.162 175.800 -0.215 0.000 1.096 13 F CA 1.890 59.786 58.000 -0.173 0.000 1.255 13 F CB -0.467 38.465 39.000 -0.114 0.000 0.997 13 F HN -0.140 nan 8.300 nan 0.000 0.479 14 S N 0.397 115.897 115.700 -0.333 0.000 2.368 14 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 14 S C 1.716 176.088 174.600 -0.380 0.000 1.030 14 S CA 1.506 59.319 58.200 -0.645 0.000 0.999 14 S CB -0.708 61.743 63.200 -1.249 0.000 0.844 14 S HN 0.383 nan 8.310 nan 0.000 0.459 15 F N 1.997 121.932 119.950 -0.024 0.000 2.051 15 F HA -0.100 4.426 4.527 -0.001 0.000 0.296 15 F C 2.259 177.947 175.800 -0.188 0.000 1.122 15 F CA 1.268 59.296 58.000 0.046 0.000 1.201 15 F CB -0.700 38.364 39.000 0.106 0.000 0.978 15 F HN 0.198 nan 8.300 nan 0.000 0.472 16 I N -0.746 119.683 120.570 -0.235 0.000 2.194 16 I HA -0.328 3.842 4.170 -0.001 0.000 0.246 16 I C 1.747 177.719 176.117 -0.242 0.000 1.093 16 I CA 2.198 63.309 61.300 -0.314 0.000 1.355 16 I CB -1.023 36.708 38.000 -0.447 0.000 1.046 16 I HN 0.128 nan 8.210 nan 0.000 0.413 17 N N 1.026 119.525 118.700 -0.336 0.000 2.120 17 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 17 N C 1.893 177.313 175.510 -0.150 0.000 1.024 17 N CA 1.787 54.648 53.050 -0.315 0.000 0.852 17 N CB -0.091 38.090 38.487 -0.510 0.000 1.003 17 N HN 0.400 nan 8.380 nan 0.000 0.424 18 S N 1.123 116.786 115.700 -0.062 0.000 2.355 18 S HA -0.073 4.396 4.470 -0.001 0.000 0.222 18 S C 1.923 176.579 174.600 0.094 0.000 1.031 18 S CA 0.932 59.196 58.200 0.106 0.000 0.993 18 S CB -0.463 62.887 63.200 0.249 0.000 0.859 18 S HN 0.459 nan 8.310 nan 0.000 0.453 19 I N 1.339 121.919 120.570 0.017 0.000 3.444 19 I HA 0.075 4.245 4.170 -0.001 0.000 0.287 19 I C 0.391 176.466 176.117 -0.069 0.000 1.302 19 I CA 0.539 61.830 61.300 -0.015 0.000 1.368 19 I CB -0.837 37.137 38.000 -0.044 0.000 1.048 19 I HN 0.163 nan 8.210 nan 0.000 0.487 20 T N -2.408 112.097 114.554 -0.082 0.000 3.466 20 T HA 0.254 4.603 4.350 -0.001 0.000 0.297 20 T C 0.449 175.094 174.700 -0.092 0.000 1.640 20 T CA -0.697 61.326 62.100 -0.128 0.000 1.631 20 T CB -0.013 68.778 68.868 -0.127 0.000 0.928 20 T HN 0.333 nan 8.240 nan 0.000 0.688 21 N N 0.886 119.553 118.700 -0.055 0.000 2.439 21 N HA -0.006 4.733 4.740 -0.001 0.000 0.176 21 N C 1.299 176.797 175.510 -0.020 0.000 1.029 21 N CA 0.565 53.603 53.050 -0.019 0.000 0.886 21 N CB 0.507 39.016 38.487 0.038 0.000 1.057 21 N HN 0.350 nan 8.380 nan 0.000 0.437 22 V N -0.318 119.579 119.914 -0.028 0.000 2.575 22 V HA 0.086 4.205 4.120 -0.001 0.000 0.242 22 V C 1.174 177.236 176.094 -0.053 0.000 1.045 22 V CA 0.995 63.303 62.300 0.012 0.000 1.065 22 V CB 0.459 32.398 31.823 0.193 0.000 0.717 22 V HN 0.258 nan 8.190 nan 0.000 0.467 23 T N -1.467 112.985 114.554 -0.169 0.000 2.896 23 T HA 0.285 4.635 4.350 -0.001 0.000 0.297 23 T C -0.446 174.169 174.700 -0.143 0.000 1.108 23 T CA -0.544 61.475 62.100 -0.136 0.000 1.004 23 T CB 1.918 70.710 68.868 -0.126 0.000 1.159 23 T HN 0.158 nan 8.240 nan 0.000 0.499 24 D N 1.570 121.918 120.400 -0.086 0.000 2.340 24 D HA 0.148 4.787 4.640 -0.001 0.000 0.220 24 D C 0.245 176.508 176.300 -0.062 0.000 1.039 24 D CA 0.319 54.277 54.000 -0.071 0.000 0.866 24 D CB 0.535 41.309 40.800 -0.043 0.000 0.913 24 D HN 0.305 nan 8.370 nan 0.000 0.523 25 S N 0.476 116.135 115.700 -0.069 0.000 2.462 25 S HA 0.615 5.084 4.470 -0.001 0.000 0.294 25 S C -0.211 174.355 174.600 -0.057 0.000 1.144 25 S CA -0.676 57.499 58.200 -0.041 0.000 1.088 25 S CB 0.481 63.672 63.200 -0.016 0.000 1.009 25 S HN 0.157 nan 8.310 nan 0.000 0.484 26 I N 1.267 121.824 120.570 -0.022 0.000 3.095 26 I HA 0.647 4.816 4.170 -0.001 0.000 0.310 26 I C -1.452 174.686 176.117 0.034 0.000 1.196 26 I CA -1.344 59.951 61.300 -0.009 0.000 0.985 26 I CB 2.100 40.081 38.000 -0.033 0.000 1.250 26 I HN 0.422 nan 8.210 nan 0.000 0.446 27 I N 4.018 124.617 120.570 0.047 0.000 2.390 27 I HA 0.389 4.559 4.170 -0.001 0.000 0.283 27 I C -0.644 175.508 176.117 0.057 0.000 1.016 27 I CA -0.390 60.954 61.300 0.073 0.000 1.151 27 I CB 1.404 39.458 38.000 0.089 0.000 1.293 27 I HN 0.339 nan 8.210 nan 0.000 0.458 28 L N 6.474 127.746 121.223 0.081 0.000 2.305 28 L HA 0.390 4.729 4.340 -0.001 0.000 0.281 28 L C -0.005 176.875 176.870 0.016 0.000 1.085 28 L CA -0.345 54.496 54.840 0.001 0.000 0.813 28 L CB 0.398 42.490 42.059 0.055 0.000 1.157 28 L HN 0.571 nan 8.230 nan 0.000 0.436 29 N N 3.543 122.190 118.700 -0.088 0.000 2.446 29 N HA 0.375 5.114 4.740 -0.001 0.000 0.265 29 N C -1.216 174.230 175.510 -0.106 0.000 0.975 29 N CA -0.303 52.773 53.050 0.042 0.000 0.928 29 N CB 1.606 40.200 38.487 0.178 0.000 1.160 29 N HN 0.284 nan 8.380 nan 0.000 0.495 30 F N 1.076 121.158 119.950 0.221 0.000 2.361 30 F HA 0.289 4.816 4.527 -0.002 0.000 0.364 30 F C 1.342 177.262 175.800 0.200 0.000 1.117 30 F CA -0.581 57.573 58.000 0.258 0.000 1.071 30 F CB 1.197 40.371 39.000 0.291 0.000 1.188 30 F HN 0.267 nan 8.300 nan 0.000 0.464 31 T N -1.645 113.096 114.554 0.311 0.000 2.807 31 T HA 0.339 4.688 4.350 -0.001 0.000 0.277 31 T C 0.956 175.792 174.700 0.226 0.000 1.006 31 T CA -0.745 61.474 62.100 0.199 0.000 1.006 31 T CB 1.453 70.376 68.868 0.092 0.000 1.274 31 T HN 0.377 nan 8.240 nan 0.000 0.569 32 E N 0.538 120.818 120.200 0.133 0.000 2.110 32 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 32 E C 1.239 177.879 176.600 0.066 0.000 0.988 32 E CA 1.310 57.785 56.400 0.124 0.000 0.804 32 E CB -0.269 29.467 29.700 0.059 0.000 0.745 32 E HN 0.613 nan 8.360 nan 0.000 0.458 33 D N -0.334 120.069 120.400 0.004 0.000 2.347 33 D HA 0.121 4.760 4.640 -0.001 0.000 0.213 33 D C 1.069 177.267 176.300 -0.171 0.000 0.985 33 D CA 1.014 54.975 54.000 -0.066 0.000 0.879 33 D CB 0.618 41.388 40.800 -0.050 0.000 0.919 33 D HN 0.248 nan 8.370 nan 0.000 0.526 34 G N -0.367 108.310 108.800 -0.204 0.000 2.250 34 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.252 34 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.252 34 G C -1.342 173.470 174.900 -0.148 0.000 1.325 34 G CA -0.849 43.995 45.100 -0.427 0.000 1.091 34 G HN 0.044 nan 8.290 nan 0.000 0.476 35 I N 0.689 121.147 120.570 -0.187 0.000 2.365 35 I HA 0.667 4.836 4.170 -0.001 0.000 0.291 35 I C -0.295 175.785 176.117 -0.061 0.000 1.004 35 I CA -0.472 60.708 61.300 -0.199 0.000 1.311 35 I CB 1.373 39.210 38.000 -0.271 0.000 1.401 35 I HN 0.516 nan 8.210 nan 0.000 0.491 36 F N 5.026 124.860 119.950 -0.193 0.000 2.551 36 F HA 0.751 5.277 4.527 -0.001 0.000 0.316 36 F C -0.266 175.472 175.800 -0.103 0.000 1.089 36 F CA -0.232 57.696 58.000 -0.119 0.000 0.915 36 F CB 1.841 40.795 39.000 -0.075 0.000 1.186 36 F HN 0.428 nan 8.300 nan 0.000 0.456 37 S N 5.220 120.394 115.700 -0.876 0.000 2.540 37 S HA 0.684 5.153 4.470 -0.001 0.000 0.275 37 S C -1.555 172.596 174.600 -0.749 0.000 1.123 37 S CA -0.685 57.169 58.200 -0.578 0.000 0.907 37 S CB 1.431 64.466 63.200 -0.274 0.000 1.081 37 S HN 0.899 nan 8.310 nan 0.000 0.476 38 R N 2.331 122.623 120.500 -0.348 0.000 2.673 38 R HA 0.456 4.795 4.340 -0.001 0.000 0.281 38 R C -1.894 174.425 176.300 0.032 0.000 0.991 38 R CA -0.560 55.436 56.100 -0.174 0.000 0.896 38 R CB 1.467 31.762 30.300 -0.008 0.000 1.201 38 R HN 0.834 nan 8.270 nan 0.000 0.457 39 H N 4.221 123.257 119.070 -0.058 0.000 2.865 39 H HA 0.378 4.933 4.556 -0.001 0.000 0.362 39 H C -1.927 173.418 175.328 0.028 0.000 1.114 39 H CA -0.664 55.381 56.048 -0.005 0.000 1.208 39 H CB 1.927 31.687 29.762 -0.002 0.000 1.727 39 H HN 0.422 nan 8.280 nan 0.000 0.534 40 L N 4.513 125.396 121.223 -0.566 0.000 2.362 40 L HA 0.291 4.630 4.340 -0.001 0.000 0.275 40 L C 0.322 176.909 176.870 -0.473 0.000 0.998 40 L CA -0.295 54.344 54.840 -0.335 0.000 0.820 40 L CB 1.684 43.647 42.059 -0.161 0.000 1.270 40 L HN 0.807 nan 8.230 nan 0.000 0.415 41 T N -0.067 114.373 114.554 -0.189 0.000 2.791 41 T HA 0.053 4.403 4.350 -0.001 0.000 0.323 41 T C 0.911 175.578 174.700 -0.056 0.000 1.082 41 T CA 0.395 62.453 62.100 -0.069 0.000 1.084 41 T CB 0.443 69.332 68.868 0.034 0.000 0.992 41 T HN 0.797 nan 8.240 nan 0.000 0.547 42 E N 0.598 120.796 120.200 -0.003 0.000 2.047 42 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 42 E C 1.609 178.213 176.600 0.005 0.000 0.987 42 E CA 1.433 57.835 56.400 0.003 0.000 0.799 42 E CB -0.160 29.555 29.700 0.024 0.000 0.752 42 E HN 0.885 nan 8.360 nan 0.000 0.449 43 D N 0.884 121.294 120.400 0.017 0.000 2.378 43 D HA -0.213 4.427 4.640 -0.001 0.000 0.227 43 D C 0.299 176.611 176.300 0.022 0.000 1.012 43 D CA 1.004 55.017 54.000 0.021 0.000 0.905 43 D CB -0.500 40.318 40.800 0.030 0.000 0.895 43 D HN 0.421 nan 8.370 nan 0.000 0.532 44 K N -1.068 119.339 120.400 0.012 0.000 3.069 44 K HA -0.217 4.102 4.320 -0.001 0.000 0.267 44 K C -0.031 176.596 176.600 0.046 0.000 1.082 44 K CA 0.800 57.094 56.287 0.012 0.000 0.782 44 K CB -2.324 30.175 32.500 -0.002 0.000 1.230 44 K HN 0.188 nan 8.250 nan 0.000 0.488 45 V N -0.605 119.348 119.914 0.065 0.000 2.725 45 V HA 0.054 4.173 4.120 -0.001 0.000 0.247 45 V C 1.007 177.184 176.094 0.139 0.000 1.058 45 V CA 1.231 63.593 62.300 0.103 0.000 1.080 45 V CB 0.033 31.915 31.823 0.099 0.000 0.713 45 V HN 0.489 nan 8.190 nan 0.000 0.465 46 L N 0.530 121.828 121.223 0.125 0.000 2.325 46 L HA 0.586 4.925 4.340 -0.001 0.000 0.281 46 L C -0.648 176.316 176.870 0.156 0.000 1.004 46 L CA -0.130 54.810 54.840 0.168 0.000 0.823 46 L CB 1.500 43.657 42.059 0.163 0.000 1.236 46 L HN 0.154 nan 8.230 nan 0.000 0.415 47 M N 4.879 124.607 119.600 0.213 0.000 2.167 47 M HA 0.729 5.208 4.480 -0.001 0.000 0.333 47 M C -0.845 175.555 176.300 0.166 0.000 1.030 47 M CA -0.517 54.883 55.300 0.167 0.000 0.963 47 M CB 1.396 34.102 32.600 0.177 0.000 1.589 47 M HN 0.791 nan 8.290 nan 0.000 0.431 48 A N 6.714 129.572 122.820 0.063 0.000 2.274 48 A HA 0.765 5.084 4.320 -0.001 0.000 0.309 48 A C -0.947 176.523 177.584 -0.189 0.000 1.226 48 A CA -0.569 51.360 52.037 -0.180 0.000 0.853 48 A CB 0.354 19.318 19.000 -0.061 0.000 1.146 48 A HN 0.916 nan 8.150 nan 0.000 0.518 49 I N 3.332 123.723 120.570 -0.300 0.000 2.478 49 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 49 I C -0.214 175.740 176.117 -0.272 0.000 1.042 49 I CA -0.302 60.846 61.300 -0.253 0.000 1.067 49 I CB 1.988 39.975 38.000 -0.022 0.000 1.233 49 I HN 0.873 nan 8.210 nan 0.000 0.431 50 M N 6.257 125.653 119.600 -0.340 0.000 2.294 50 M HA 0.666 5.145 4.480 -0.001 0.000 0.335 50 M C -1.379 174.765 176.300 -0.261 0.000 1.079 50 M CA -0.270 54.906 55.300 -0.206 0.000 0.982 50 M CB 1.805 34.342 32.600 -0.105 0.000 1.651 50 M HN 0.438 nan 8.290 nan 0.000 0.437 51 R N 4.885 125.332 120.500 -0.089 0.000 2.451 51 R HA 0.626 4.965 4.340 -0.001 0.000 0.307 51 R C -1.484 174.776 176.300 -0.068 0.000 0.965 51 R CA -0.512 55.594 56.100 0.010 0.000 0.865 51 R CB 1.689 32.073 30.300 0.140 0.000 1.174 51 R HN 0.821 nan 8.270 nan 0.000 0.455 52 I N 4.659 125.153 120.570 -0.126 0.000 2.405 52 I HA 0.272 4.441 4.170 -0.001 0.000 0.280 52 I C -2.062 173.961 176.117 -0.156 0.000 1.027 52 I CA -2.364 58.838 61.300 -0.164 0.000 1.161 52 I CB 1.571 39.439 38.000 -0.220 0.000 1.300 52 I HN 0.249 nan 8.210 nan 0.000 0.463 53 P HA 0.058 nan 4.420 nan 0.000 0.271 53 P C 0.344 177.516 177.300 -0.214 0.000 1.216 53 P CA -0.367 62.654 63.100 -0.131 0.000 0.776 53 P CB 0.816 32.481 31.700 -0.057 0.000 0.881 54 K N 2.411 122.628 120.400 -0.305 0.000 2.211 54 K HA -0.179 4.140 4.320 -0.001 0.000 0.204 54 K C 0.980 177.461 176.600 -0.198 0.000 1.047 54 K CA 1.707 57.748 56.287 -0.409 0.000 0.935 54 K CB -0.535 31.673 32.500 -0.486 0.000 0.728 54 K HN 0.389 nan 8.250 nan 0.000 0.452 55 D N 1.109 121.436 120.400 -0.122 0.000 2.363 55 D HA -0.084 4.555 4.640 -0.001 0.000 0.220 55 D C 1.668 177.938 176.300 -0.050 0.000 0.994 55 D CA 0.417 54.379 54.000 -0.063 0.000 0.890 55 D CB 0.119 40.895 40.800 -0.039 0.000 0.906 55 D HN 0.190 nan 8.370 nan 0.000 0.530 56 V N 0.606 120.479 119.914 -0.069 0.000 2.878 56 V HA 0.022 4.142 4.120 -0.001 0.000 0.250 56 V C 1.446 177.510 176.094 -0.051 0.000 1.075 56 V CA 0.353 62.629 62.300 -0.041 0.000 1.096 56 V CB -0.172 31.632 31.823 -0.032 0.000 0.724 56 V HN 0.148 nan 8.190 nan 0.000 0.467 57 L N 0.212 121.370 121.223 -0.109 0.000 2.426 57 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 57 L C 1.597 178.436 176.870 -0.052 0.000 1.169 57 L CA 0.109 54.874 54.840 -0.125 0.000 0.836 57 L CB 0.916 42.855 42.059 -0.200 0.000 1.112 57 L HN 0.059 nan 8.230 nan 0.000 0.465 58 S N 0.662 116.344 115.700 -0.031 0.000 2.447 58 S HA -0.043 4.427 4.470 -0.001 0.000 0.233 58 S C 0.440 175.040 174.600 0.001 0.000 1.006 58 S CA 0.830 59.028 58.200 -0.003 0.000 0.957 58 S CB -0.147 63.060 63.200 0.012 0.000 0.773 58 S HN 0.684 nan 8.310 nan 0.000 0.507 59 E N -0.984 119.216 120.200 -0.001 0.000 2.380 59 E HA 0.430 4.779 4.350 -0.001 0.000 0.281 59 E C -2.228 174.420 176.600 0.079 0.000 0.999 59 E CA -0.584 55.831 56.400 0.025 0.000 0.800 59 E CB 1.652 31.356 29.700 0.007 0.000 1.228 59 E HN 0.150 nan 8.360 nan 0.000 0.436 60 Y N 1.189 121.447 120.300 -0.070 0.000 2.442 60 Y HA 0.491 5.040 4.550 -0.002 0.000 0.330 60 Y C -1.660 174.209 175.900 -0.052 0.000 1.100 60 Y CA -0.247 57.814 58.100 -0.065 0.000 1.034 60 Y CB 2.096 40.517 38.460 -0.065 0.000 1.285 60 Y HN 0.409 nan 8.280 nan 0.000 0.440 61 S N 6.136 121.514 115.700 -0.537 0.000 2.562 61 S HA 0.795 5.265 4.470 -0.001 0.000 0.274 61 S C -1.347 172.907 174.600 -0.578 0.000 1.160 61 S CA -0.578 57.373 58.200 -0.414 0.000 0.933 61 S CB 1.191 64.260 63.200 -0.218 0.000 1.100 61 S HN 0.602 nan 8.310 nan 0.000 0.468 62 I N 0.690 120.961 120.570 -0.498 0.000 3.354 62 I HA 0.566 4.736 4.170 -0.001 0.000 0.316 62 I C 0.042 175.909 176.117 -0.417 0.000 1.182 62 I CA -1.015 59.931 61.300 -0.591 0.000 0.942 62 I CB 1.452 39.124 38.000 -0.548 0.000 1.299 62 I HN 0.636 nan 8.210 nan 0.000 0.473 63 D N -0.123 120.000 120.400 -0.462 0.000 2.454 63 D HA 0.143 4.783 4.640 -0.001 0.000 0.214 63 D C 0.255 176.442 176.300 -0.188 0.000 1.088 63 D CA 0.258 54.095 54.000 -0.273 0.000 0.855 63 D CB 1.186 41.840 40.800 -0.243 0.000 1.025 63 D HN 0.411 nan 8.370 nan 0.000 0.502 64 S N 0.610 116.187 115.700 -0.206 0.000 2.579 64 S HA 0.353 4.822 4.470 -0.001 0.000 0.290 64 S C -3.002 171.567 174.600 -0.052 0.000 1.123 64 S CA -0.897 57.246 58.200 -0.094 0.000 0.894 64 S CB 1.586 64.755 63.200 -0.052 0.000 1.095 64 S HN -0.185 nan 8.310 nan 0.000 0.450 65 P HA 0.228 nan 4.420 nan 0.000 0.261 65 P C -0.387 176.983 177.300 0.117 0.000 1.173 65 P CA 0.475 63.628 63.100 0.088 0.000 0.760 65 P CB 0.403 32.148 31.700 0.076 0.000 0.783 66 T N 0.618 115.296 114.554 0.208 0.000 2.802 66 T HA 0.521 4.870 4.350 -0.001 0.000 0.311 66 T C -1.152 173.741 174.700 0.321 0.000 1.405 66 T CA -0.519 61.722 62.100 0.235 0.000 1.016 66 T CB 1.079 70.099 68.868 0.253 0.000 1.352 66 T HN 0.383 nan 8.240 nan 0.000 0.498 67 S N 1.101 116.956 115.700 0.259 0.000 2.537 67 S HA 0.823 5.292 4.470 -0.001 0.000 0.301 67 S C -0.426 174.323 174.600 0.249 0.000 1.092 67 S CA -0.439 57.919 58.200 0.264 0.000 1.048 67 S CB 1.193 64.498 63.200 0.176 0.000 1.053 67 S HN 1.381 nan 8.310 nan 0.000 0.501 68 V N 0.010 120.086 119.914 0.270 0.000 2.588 68 V HA 0.676 4.795 4.120 -0.001 0.000 0.304 68 V C -0.611 175.570 176.094 0.146 0.000 1.042 68 V CA -0.866 61.545 62.300 0.184 0.000 0.877 68 V CB 1.352 33.278 31.823 0.172 0.000 0.996 68 V HN 1.053 nan 8.190 nan 0.000 0.425 69 K N 5.113 125.572 120.400 0.098 0.000 2.265 69 K HA 0.799 5.118 4.320 -0.001 0.000 0.267 69 K C -1.040 175.596 176.600 0.060 0.000 0.994 69 K CA -0.672 55.661 56.287 0.077 0.000 0.860 69 K CB 1.446 33.985 32.500 0.065 0.000 1.099 69 K HN 0.949 nan 8.250 nan 0.000 0.448 70 L N 0.198 121.454 121.223 0.054 0.000 2.415 70 L HA 0.622 4.961 4.340 -0.001 0.000 0.256 70 L C -1.029 175.856 176.870 0.025 0.000 1.010 70 L CA -1.141 53.725 54.840 0.043 0.000 0.826 70 L CB 1.836 43.928 42.059 0.055 0.000 1.405 70 L HN 0.348 nan 8.230 nan 0.000 0.410 71 D N 0.886 121.298 120.400 0.020 0.000 2.280 71 D HA 0.258 4.897 4.640 -0.001 0.000 0.243 71 D C -0.033 176.271 176.300 0.007 0.000 1.129 71 D CA -0.015 53.990 54.000 0.008 0.000 0.848 71 D CB 2.288 43.093 40.800 0.009 0.000 1.107 71 D HN 0.463 nan 8.370 nan 0.000 0.471 72 V N 3.471 123.379 119.914 -0.010 0.000 3.578 72 V HA -0.056 4.064 4.120 -0.001 0.000 0.290 72 V C 1.921 178.006 176.094 -0.016 0.000 1.376 72 V CA 1.142 63.433 62.300 -0.016 0.000 1.083 72 V CB -0.083 31.713 31.823 -0.044 0.000 0.911 72 V HN 0.657 nan 8.190 nan 0.000 0.433 73 S N -0.494 115.199 115.700 -0.011 0.000 2.356 73 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 73 S C 2.053 176.657 174.600 0.007 0.000 1.032 73 S CA 1.922 60.118 58.200 -0.008 0.000 1.005 73 S CB -0.449 62.746 63.200 -0.008 0.000 0.867 73 S HN 0.504 nan 8.310 nan 0.000 0.449 74 S N 0.965 116.673 115.700 0.013 0.000 2.355 74 S HA 0.009 4.478 4.470 -0.001 0.000 0.222 74 S C 1.934 176.550 174.600 0.027 0.000 1.031 74 S CA 1.011 59.223 58.200 0.020 0.000 0.993 74 S CB -0.740 62.474 63.200 0.024 0.000 0.859 74 S HN 0.426 nan 8.310 nan 0.000 0.453 75 V N 1.909 121.840 119.914 0.028 0.000 2.688 75 V HA -0.167 3.952 4.120 -0.001 0.000 0.256 75 V C 2.040 178.172 176.094 0.064 0.000 1.084 75 V CA 1.657 63.978 62.300 0.036 0.000 1.103 75 V CB -0.448 31.395 31.823 0.035 0.000 0.688 75 V HN 0.367 nan 8.190 nan 0.000 0.480 76 K N 0.412 120.851 120.400 0.064 0.000 2.001 76 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 76 K C 2.174 178.875 176.600 0.168 0.000 1.048 76 K CA 1.932 58.296 56.287 0.128 0.000 0.932 76 K CB -0.215 32.307 32.500 0.038 0.000 0.715 76 K HN 0.634 nan 8.250 nan 0.000 0.437 77 K N 0.403 120.850 120.400 0.079 0.000 2.217 77 K HA -0.056 4.263 4.320 -0.001 0.000 0.202 77 K C 2.042 178.650 176.600 0.014 0.000 1.051 77 K CA 1.096 57.414 56.287 0.051 0.000 0.952 77 K CB -0.228 32.289 32.500 0.027 0.000 0.736 77 K HN 0.089 nan 8.250 nan 0.000 0.453 78 I N 1.240 121.814 120.570 0.007 0.000 2.202 78 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 78 I C 2.243 178.314 176.117 -0.076 0.000 1.091 78 I CA 0.659 61.946 61.300 -0.023 0.000 1.368 78 I CB -0.223 37.771 38.000 -0.009 0.000 1.058 78 I HN 0.041 nan 8.210 nan 0.000 0.410 79 L N 0.155 121.323 121.223 -0.092 0.000 2.275 79 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 79 L C 2.516 179.051 176.870 -0.558 0.000 1.119 79 L CA 1.508 56.182 54.840 -0.276 0.000 0.790 79 L CB -0.819 41.117 42.059 -0.205 0.000 0.919 79 L HN 0.158 nan 8.230 nan 0.000 0.443 80 S N -1.251 114.260 115.700 -0.315 0.000 2.474 80 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 80 S C 1.716 176.213 174.600 -0.173 0.000 0.997 80 S CA 0.908 58.974 58.200 -0.222 0.000 0.949 80 S CB -0.148 63.090 63.200 0.063 0.000 0.766 80 S HN 0.402 nan 8.310 nan 0.000 0.517 81 K N -0.040 120.269 120.400 -0.151 0.000 2.380 81 K HA 0.392 4.711 4.320 -0.001 0.000 0.198 81 K C 1.724 178.253 176.600 -0.119 0.000 1.070 81 K CA 0.707 56.930 56.287 -0.106 0.000 1.040 81 K CB -0.049 32.413 32.500 -0.063 0.000 0.903 81 K HN 0.295 nan 8.250 nan 0.000 0.549 82 A N 1.943 124.666 122.820 -0.161 0.000 2.016 82 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 82 A C 1.392 178.893 177.584 -0.138 0.000 1.162 82 A CA 0.576 52.532 52.037 -0.135 0.000 0.662 82 A CB -0.318 18.601 19.000 -0.135 0.000 0.812 82 A HN 0.318 nan 8.150 nan 0.000 0.450 87 A N 1.239 124.072 122.820 0.021 0.000 2.586 87 A HA 0.650 4.969 4.320 -0.001 0.000 0.291 87 A C -0.900 176.715 177.584 0.050 0.000 1.062 87 A CA -0.615 51.437 52.037 0.026 0.000 0.666 87 A CB 1.194 20.200 19.000 0.010 0.000 1.281 87 A HN 0.594 nan 8.150 nan 0.000 0.421 88 T N -1.024 113.562 114.554 0.054 0.000 2.912 88 T HA 0.728 5.077 4.350 -0.001 0.000 0.280 88 T C -0.073 174.677 174.700 0.083 0.000 0.989 88 T CA -0.390 61.757 62.100 0.079 0.000 0.995 88 T CB 1.231 70.141 68.868 0.070 0.000 1.077 88 T HN 1.527 nan 8.240 nan 0.000 0.531 89 I N -0.000 120.641 120.570 0.119 0.000 2.499 89 I HA 0.479 4.649 4.170 -0.001 0.000 0.288 89 I C -0.693 175.515 176.117 0.152 0.000 1.048 89 I CA -0.667 60.701 61.300 0.113 0.000 1.062 89 I CB 1.816 39.874 38.000 0.098 0.000 1.238 89 I HN 0.737 nan 8.210 nan 0.000 0.426 90 E N 6.912 127.172 120.200 0.099 0.000 2.222 90 E HA 0.618 4.967 4.350 -0.001 0.000 0.272 90 E C -1.450 175.205 176.600 0.091 0.000 0.982 90 E CA -0.847 55.606 56.400 0.088 0.000 0.842 90 E CB 2.256 31.979 29.700 0.037 0.000 1.144 90 E HN 0.501 nan 8.360 nan 0.000 0.397 91 L N 0.957 122.237 121.223 0.095 0.000 2.381 91 L HA 0.609 4.948 4.340 -0.001 0.000 0.268 91 L C -0.099 176.767 176.870 -0.005 0.000 0.997 91 L CA -0.595 54.282 54.840 0.062 0.000 0.818 91 L CB 2.174 44.316 42.059 0.138 0.000 1.310 91 L HN 0.465 nan 8.230 nan 0.000 0.416 96 S N 0.148 115.845 115.700 -0.005 0.000 2.603 96 S HA 0.483 4.952 4.470 -0.001 0.000 0.220 96 S C 0.989 175.587 174.600 -0.004 0.000 0.967 96 S CA 0.897 59.095 58.200 -0.003 0.000 0.920 96 S CB 1.032 64.231 63.200 -0.003 0.000 0.773 96 S HN 0.541 nan 8.310 nan 0.000 0.529 97 G N 0.368 109.158 108.800 -0.018 0.000 2.591 97 G HA2 0.312 4.271 3.960 -0.001 0.000 0.104 97 G HA3 0.312 4.271 3.960 -0.001 0.000 0.104 97 G C -2.006 172.849 174.900 -0.075 0.000 1.097 97 G CA -0.760 44.318 45.100 -0.036 0.000 1.076 97 G HN 0.150 nan 8.290 nan 0.000 0.485 98 L N 0.800 121.996 121.223 -0.045 0.000 2.319 98 L HA 0.868 5.207 4.340 -0.001 0.000 0.267 98 L C -0.183 176.676 176.870 -0.018 0.000 1.011 98 L CA -0.742 54.053 54.840 -0.076 0.000 0.818 98 L CB 2.029 44.048 42.059 -0.068 0.000 1.316 98 L HN 0.735 nan 8.230 nan 0.000 0.432 99 K N 3.743 124.104 120.400 -0.064 0.000 2.443 99 K HA 0.597 4.916 4.320 -0.001 0.000 0.252 99 K C -1.811 174.712 176.600 -0.128 0.000 0.933 99 K CA -0.474 55.725 56.287 -0.147 0.000 0.792 99 K CB 1.390 33.800 32.500 -0.149 0.000 1.185 99 K HN 0.611 nan 8.250 nan 0.000 0.425 100 I N 5.335 125.810 120.570 -0.157 0.000 2.433 100 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 100 I C -0.504 175.556 176.117 -0.094 0.000 1.001 100 I CA -0.905 60.358 61.300 -0.061 0.000 1.119 100 I CB 1.816 39.823 38.000 0.011 0.000 1.289 100 I HN 0.521 nan 8.210 nan 0.000 0.438 101 I N 7.238 127.784 120.570 -0.040 0.000 2.389 101 I HA 0.453 4.622 4.170 -0.001 0.000 0.288 101 I C -0.712 175.405 176.117 0.001 0.000 0.999 101 I CA -0.473 60.804 61.300 -0.038 0.000 1.129 101 I CB 1.691 39.671 38.000 -0.033 0.000 1.288 101 I HN 0.366 nan 8.210 nan 0.000 0.444 102 I N 6.845 127.411 120.570 -0.007 0.000 2.433 102 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 102 I C -0.328 175.788 176.117 -0.002 0.000 1.001 102 I CA -0.604 60.699 61.300 0.005 0.000 1.119 102 I CB 1.604 39.602 38.000 -0.003 0.000 1.289 102 I HN 0.525 nan 8.210 nan 0.000 0.438 103 R N 3.516 124.019 120.500 0.006 0.000 2.422 103 R HA 0.432 4.771 4.340 -0.001 0.000 0.307 103 R C -1.241 175.060 176.300 0.002 0.000 1.004 103 R CA -0.773 55.329 56.100 0.003 0.000 0.882 103 R CB 1.569 31.873 30.300 0.006 0.000 1.164 103 R HN 0.410 nan 8.270 nan 0.000 0.489 104 D N 3.039 123.436 120.400 -0.005 0.000 2.343 104 D HA 0.043 4.683 4.640 -0.001 0.000 0.255 104 D C 0.709 177.007 176.300 -0.003 0.000 1.187 104 D CA 0.360 54.356 54.000 -0.007 0.000 0.875 104 D CB 1.457 42.248 40.800 -0.015 0.000 1.136 104 D HN 0.808 nan 8.370 nan 0.000 0.469 105 E N 2.765 122.965 120.200 0.000 0.000 2.479 105 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 105 E C 1.567 178.167 176.600 -0.000 0.000 1.049 105 E CA 0.950 57.351 56.400 0.002 0.000 0.870 105 E CB -0.388 29.315 29.700 0.006 0.000 0.944 105 E HN 0.601 nan 8.360 nan 0.000 0.492 106 K N -0.117 120.281 120.400 -0.003 0.000 2.078 106 K HA 0.418 4.737 4.320 -0.001 0.000 0.203 106 K C 2.730 179.326 176.600 -0.006 0.000 1.043 106 K CA 1.505 57.789 56.287 -0.005 0.000 0.960 106 K CB -1.047 31.448 32.500 -0.007 0.000 0.761 106 K HN 0.608 nan 8.250 nan 0.000 0.448 107 S N -0.808 114.888 115.700 -0.008 0.000 2.425 107 S HA 0.383 4.852 4.470 -0.001 0.000 0.225 107 S C 2.147 176.744 174.600 -0.005 0.000 1.024 107 S CA 1.737 59.932 58.200 -0.008 0.000 0.951 107 S CB -0.094 63.099 63.200 -0.012 0.000 0.796 107 S HN 1.693 nan 8.310 nan 0.000 0.498 108 G N -0.374 108.423 108.800 -0.005 0.000 2.213 108 G HA2 0.150 4.109 3.960 -0.001 0.000 0.236 108 G HA3 0.150 4.109 3.960 -0.001 0.000 0.236 108 G C 0.441 175.340 174.900 -0.003 0.000 0.991 108 G CA 0.230 45.329 45.100 -0.002 0.000 0.629 108 G HN 1.607 nan 8.290 nan 0.000 0.517 109 A N 0.549 123.366 122.820 -0.006 0.000 2.548 109 A HA 0.488 4.807 4.320 -0.001 0.000 0.247 109 A C 0.575 178.156 177.584 -0.006 0.000 1.067 109 A CA 1.344 53.377 52.037 -0.006 0.000 0.757 109 A CB 0.199 19.193 19.000 -0.011 0.000 0.996 109 A HN 0.756 nan 8.150 nan 0.000 0.504 110 K N 2.651 123.049 120.400 -0.004 0.000 2.316 110 K HA 0.398 4.718 4.320 -0.001 0.000 0.267 110 K C -0.631 175.964 176.600 -0.009 0.000 1.025 110 K CA -0.085 56.199 56.287 -0.005 0.000 0.896 110 K CB 0.771 33.270 32.500 -0.001 0.000 1.124 110 K HN 0.542 nan 8.250 nan 0.000 0.451 111 S N 2.970 118.659 115.700 -0.017 0.000 2.456 111 S HA 0.359 4.828 4.470 -0.001 0.000 0.316 111 S C -1.057 173.516 174.600 -0.046 0.000 1.089 111 S CA -0.492 57.694 58.200 -0.023 0.000 1.101 111 S CB 1.066 64.252 63.200 -0.024 0.000 0.995 111 S HN 0.597 nan 8.310 nan 0.000 0.468 112 T N 6.020 120.536 114.554 -0.064 0.000 2.770 112 T HA 0.510 4.859 4.350 -0.001 0.000 0.283 112 T C -0.339 174.240 174.700 -0.202 0.000 0.988 112 T CA -0.372 61.626 62.100 -0.170 0.000 0.957 112 T CB 0.474 69.202 68.868 -0.234 0.000 0.930 112 T HN 0.559 nan 8.240 nan 0.000 0.443 113 I N 3.408 123.843 120.570 -0.224 0.000 2.330 113 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 113 I C -0.793 175.196 176.117 -0.214 0.000 1.001 113 I CA -0.993 60.229 61.300 -0.130 0.000 1.193 113 I CB 0.721 38.697 38.000 -0.041 0.000 1.345 113 I HN 0.566 nan 8.210 nan 0.000 0.461 114 Y N 6.633 126.940 120.300 0.011 0.000 2.313 114 Y HA 0.646 5.195 4.550 -0.002 0.000 0.332 114 Y C 0.178 176.081 175.900 0.005 0.000 1.071 114 Y CA -0.573 57.529 58.100 0.004 0.000 1.169 114 Y CB 1.028 39.488 38.460 -0.001 0.000 1.192 114 Y HN 0.341 nan 8.280 nan 0.000 0.487 115 I N 2.808 123.460 120.570 0.137 0.000 2.582 115 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 115 I C -0.487 175.668 176.117 0.064 0.000 1.066 115 I CA -1.305 60.045 61.300 0.083 0.000 1.053 115 I CB 2.087 40.120 38.000 0.055 0.000 1.241 115 I HN 0.502 nan 8.210 nan 0.000 0.421 132 L N 0.968 122.235 121.223 0.073 0.000 2.282 132 L HA 0.675 5.014 4.340 -0.001 0.000 0.288 132 L C 1.584 178.437 176.870 -0.028 0.000 1.033 132 L CA -0.530 54.335 54.840 0.042 0.000 0.807 132 L CB 1.543 43.639 42.059 0.061 0.000 1.209 132 L HN 0.457 nan 8.230 nan 0.000 0.423 133 A N 3.876 126.659 122.820 -0.063 0.000 1.873 133 A HA 0.031 4.350 4.320 -0.001 0.000 0.215 133 A C 0.889 178.375 177.584 -0.163 0.000 1.186 133 A CA 0.954 52.934 52.037 -0.095 0.000 0.616 133 A CB -0.104 18.845 19.000 -0.085 0.000 0.823 133 A HN 0.424 nan 8.150 nan 0.000 0.442 134 V N 0.820 120.533 119.914 -0.335 0.000 2.617 134 V HA 0.391 4.510 4.120 -0.001 0.000 0.298 134 V C -0.119 175.818 176.094 -0.261 0.000 1.048 134 V CA -0.731 61.321 62.300 -0.414 0.000 0.964 134 V CB 1.352 32.607 31.823 -0.946 0.000 1.004 134 V HN 0.579 nan 8.190 nan 0.000 0.466 135 N N 2.824 121.480 118.700 -0.072 0.000 2.542 135 N HA 0.473 5.212 4.740 -0.001 0.000 0.288 135 N C -1.702 173.886 175.510 0.130 0.000 1.115 135 N CA -0.321 52.714 53.050 -0.025 0.000 0.924 135 N CB 2.095 40.560 38.487 -0.037 0.000 1.526 135 N HN 0.624 nan 8.380 nan 0.000 0.515 136 F N -0.071 119.903 119.950 0.040 0.000 2.613 136 F HA 0.688 5.214 4.527 -0.002 0.000 0.314 136 F C -1.089 174.740 175.800 0.048 0.000 1.075 136 F CA -0.630 57.402 58.000 0.053 0.000 0.945 136 F CB 1.771 40.821 39.000 0.083 0.000 1.310 136 F HN -0.014 nan 8.300 nan 0.000 0.467 137 T N 1.381 116.090 114.554 0.258 0.000 2.841 137 T HA 0.618 4.967 4.350 -0.001 0.000 0.285 137 T C -0.612 174.216 174.700 0.213 0.000 0.991 137 T CA -0.381 61.803 62.100 0.139 0.000 0.966 137 T CB 1.751 70.665 68.868 0.077 0.000 0.962 137 T HN 1.023 nan 8.240 nan 0.000 0.438 138 T N 1.610 116.270 114.554 0.178 0.000 2.584 138 T HA 0.605 4.954 4.350 -0.001 0.000 0.273 138 T C -1.750 173.012 174.700 0.103 0.000 0.978 138 T CA -0.464 61.737 62.100 0.168 0.000 1.159 138 T CB 1.050 70.069 68.868 0.252 0.000 1.556 138 T HN 0.729 nan 8.240 nan 0.000 0.472 139 D N -0.717 119.739 120.400 0.093 0.000 2.566 139 D HA 0.397 5.036 4.640 -0.001 0.000 0.254 139 D C 0.620 176.948 176.300 0.048 0.000 1.090 139 D CA -0.441 53.594 54.000 0.059 0.000 1.034 139 D CB 0.629 41.458 40.800 0.048 0.000 1.434 139 D HN 0.627 nan 8.370 nan 0.000 0.509 140 E N -0.415 119.800 120.200 0.024 0.000 2.208 140 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 140 E C 1.581 178.175 176.600 -0.010 0.000 0.988 140 E CA 1.406 57.802 56.400 -0.006 0.000 0.828 140 E CB -0.282 29.412 29.700 -0.010 0.000 0.763 140 E HN 0.232 nan 8.360 nan 0.000 0.478 141 S N -0.037 115.667 115.700 0.007 0.000 2.351 141 S HA -0.166 4.303 4.470 -0.001 0.000 0.220 141 S C 1.937 176.551 174.600 0.023 0.000 1.035 141 S CA 1.593 59.798 58.200 0.008 0.000 1.031 141 S CB -0.521 62.688 63.200 0.015 0.000 0.928 141 S HN 0.247 nan 8.310 nan 0.000 0.433 142 V N 2.106 122.048 119.914 0.047 0.000 2.343 142 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 142 V C 2.380 178.529 176.094 0.092 0.000 1.051 142 V CA 1.828 64.171 62.300 0.071 0.000 1.036 142 V CB -0.708 31.170 31.823 0.092 0.000 0.654 142 V HN 0.470 nan 8.190 nan 0.000 0.451 143 L N -0.021 121.256 121.223 0.089 0.000 2.131 143 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 143 L C 2.425 179.305 176.870 0.016 0.000 1.092 143 L CA 1.282 56.183 54.840 0.103 0.000 0.759 143 L CB -0.637 41.437 42.059 0.025 0.000 0.903 143 L HN 0.412 nan 8.230 nan 0.000 0.435 144 N N -0.289 118.394 118.700 -0.028 0.000 2.216 144 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 144 N C 1.872 177.373 175.510 -0.015 0.000 1.017 144 N CA 1.089 54.106 53.050 -0.055 0.000 0.861 144 N CB 0.160 38.609 38.487 -0.062 0.000 0.986 144 N HN 0.109 nan 8.380 nan 0.000 0.428 145 V N 2.018 121.942 119.914 0.016 0.000 2.287 145 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 145 V C 2.304 178.418 176.094 0.034 0.000 1.053 145 V CA 1.339 63.652 62.300 0.022 0.000 1.027 145 V CB -0.386 31.462 31.823 0.041 0.000 0.646 145 V HN 0.214 nan 8.190 nan 0.000 0.447 146 I N 0.563 121.194 120.570 0.103 0.000 2.142 146 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 146 I C 2.712 178.916 176.117 0.145 0.000 1.078 146 I CA 1.583 62.975 61.300 0.154 0.000 1.343 146 I CB -0.731 37.420 38.000 0.251 0.000 1.046 146 I HN 0.270 nan 8.210 nan 0.000 0.405 147 A N 0.783 123.750 122.820 0.246 0.000 1.940 147 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 147 A C 2.513 180.117 177.584 0.032 0.000 1.176 147 A CA 2.090 54.254 52.037 0.212 0.000 0.631 147 A CB -0.853 18.141 19.000 -0.010 0.000 0.814 147 A HN 0.462 nan 8.150 nan 0.000 0.446 148 A N -0.234 122.569 122.820 -0.028 0.000 1.929 148 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 148 A C 1.747 179.250 177.584 -0.134 0.000 1.176 148 A CA 1.685 53.681 52.037 -0.069 0.000 0.628 148 A CB -0.476 18.488 19.000 -0.061 0.000 0.816 148 A HN 0.444 nan 8.150 nan 0.000 0.444 149 D N -0.056 120.217 120.400 -0.212 0.000 2.097 149 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 149 D C 2.056 178.007 176.300 -0.582 0.000 0.989 149 D CA 1.481 55.195 54.000 -0.477 0.000 0.827 149 D CB -0.530 39.817 40.800 -0.755 0.000 0.966 149 D HN 0.196 nan 8.370 nan 0.000 0.456 150 V N 0.907 120.576 119.914 -0.409 0.000 2.343 150 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 150 V C 2.402 178.423 176.094 -0.123 0.000 1.051 150 V CA 1.944 64.108 62.300 -0.226 0.000 1.036 150 V CB -0.766 31.021 31.823 -0.061 0.000 0.654 150 V HN 0.235 nan 8.190 nan 0.000 0.451 151 T N 0.491 114.993 114.554 -0.087 0.000 2.915 151 T HA -0.121 4.228 4.350 -0.001 0.000 0.269 151 T C 1.846 176.509 174.700 -0.062 0.000 1.071 151 T CA 1.356 63.426 62.100 -0.050 0.000 1.132 151 T CB -0.254 68.593 68.868 -0.035 0.000 0.878 151 T HN 0.321 nan 8.240 nan 0.000 0.479 152 L N 2.274 123.439 121.223 -0.096 0.000 2.083 152 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 152 L C 2.335 179.168 176.870 -0.062 0.000 1.083 152 L CA 1.592 56.384 54.840 -0.080 0.000 0.752 152 L CB -0.535 41.463 42.059 -0.102 0.000 0.899 152 L HN 0.276 nan 8.230 nan 0.000 0.433 153 V N -3.521 116.349 119.914 -0.072 0.000 3.431 153 V HA 0.657 4.776 4.120 -0.001 0.000 0.253 153 V C 0.930 177.015 176.094 -0.015 0.000 1.184 153 V CA 0.433 62.713 62.300 -0.033 0.000 1.104 153 V CB -0.400 31.416 31.823 -0.011 0.000 0.799 153 V HN 0.482 nan 8.190 nan 0.000 0.462 154 G N 0.946 109.734 108.800 -0.019 0.000 2.495 154 G HA2 0.481 4.440 3.960 -0.001 0.000 0.294 154 G HA3 0.481 4.440 3.960 -0.001 0.000 0.294 154 G C -0.511 174.387 174.900 -0.003 0.000 1.397 154 G CA 0.146 45.243 45.100 -0.006 0.000 0.790 154 G HN 0.338 nan 8.290 nan 0.000 0.486 155 E N -0.908 119.295 120.200 0.004 0.000 2.498 155 E HA 0.310 4.659 4.350 -0.001 0.000 0.203 155 E C 0.367 176.980 176.600 0.021 0.000 1.013 155 E CA 0.116 56.524 56.400 0.013 0.000 0.927 155 E CB 0.926 30.634 29.700 0.013 0.000 1.012 155 E HN 0.459 nan 8.360 nan 0.000 0.482 156 E N 0.579 120.787 120.200 0.012 0.000 2.275 156 E HA 0.322 4.671 4.350 -0.001 0.000 0.270 156 E C -1.502 175.096 176.600 -0.003 0.000 0.882 156 E CA -0.770 55.636 56.400 0.011 0.000 0.758 156 E CB 1.382 31.081 29.700 -0.002 0.000 1.195 156 E HN 0.200 nan 8.360 nan 0.000 0.419 157 M N 4.301 123.896 119.600 -0.008 0.000 2.268 157 M HA 0.421 4.900 4.480 -0.001 0.000 0.344 157 M C -1.004 175.262 176.300 -0.057 0.000 1.106 157 M CA -0.625 54.645 55.300 -0.048 0.000 1.010 157 M CB 1.287 33.809 32.600 -0.131 0.000 1.649 157 M HN 0.442 nan 8.290 nan 0.000 0.443 158 R N 4.816 125.266 120.500 -0.083 0.000 2.295 158 R HA 0.590 4.929 4.340 -0.001 0.000 0.324 158 R C -1.490 174.722 176.300 -0.146 0.000 0.968 158 R CA -0.402 55.634 56.100 -0.107 0.000 0.837 158 R CB 1.395 31.640 30.300 -0.091 0.000 1.133 158 R HN 0.834 nan 8.270 nan 0.000 0.450 159 I N 2.956 123.415 120.570 -0.186 0.000 2.493 159 I HA 0.437 4.606 4.170 -0.001 0.000 0.298 159 I C -0.800 175.177 176.117 -0.233 0.000 0.998 159 I CA -0.085 61.039 61.300 -0.293 0.000 1.137 159 I CB 1.702 39.398 38.000 -0.506 0.000 1.310 159 I HN 0.861 nan 8.210 nan 0.000 0.445 160 S N 3.357 119.015 115.700 -0.070 0.000 2.672 160 S HA 0.525 4.995 4.470 -0.001 0.000 0.271 160 S C -0.988 173.760 174.600 0.245 0.000 1.171 160 S CA -0.749 57.543 58.200 0.152 0.000 0.817 160 S CB 1.803 65.046 63.200 0.072 0.000 1.150 160 S HN 0.522 nan 8.310 nan 0.000 0.478 161 T N 1.484 116.178 114.554 0.233 0.000 2.771 161 T HA 0.569 4.918 4.350 -0.001 0.000 0.281 161 T C -0.852 173.924 174.700 0.126 0.000 0.982 161 T CA -0.376 61.828 62.100 0.173 0.000 0.978 161 T CB 0.975 69.921 68.868 0.131 0.000 0.930 161 T HN 0.655 nan 8.240 nan 0.000 0.447 162 E N 3.367 123.644 120.200 0.128 0.000 2.331 162 E HA 0.279 4.628 4.350 -0.001 0.000 0.243 162 E C 0.036 176.669 176.600 0.054 0.000 0.925 162 E CA -0.252 56.212 56.400 0.106 0.000 0.760 162 E CB 0.396 30.206 29.700 0.183 0.000 1.254 162 E HN 0.821 nan 8.360 nan 0.000 0.419 163 E N 1.697 121.917 120.200 0.034 0.000 3.242 163 E HA -0.320 4.029 4.350 -0.001 0.000 0.415 163 E C 0.221 176.829 176.600 0.013 0.000 1.511 163 E CA 1.988 58.394 56.400 0.011 0.000 1.206 163 E CB -0.847 28.844 29.700 -0.015 0.000 1.484 163 E HN 0.720 nan 8.360 nan 0.000 0.468 164 D N 2.367 122.767 120.400 -0.001 0.000 2.402 164 D HA 0.096 4.735 4.640 -0.001 0.000 0.216 164 D C -0.048 176.256 176.300 0.007 0.000 1.128 164 D CA 0.272 54.273 54.000 0.002 0.000 0.833 164 D CB 0.179 40.973 40.800 -0.010 0.000 0.971 164 D HN 0.359 nan 8.370 nan 0.000 0.503 165 K N -0.269 120.144 120.400 0.022 0.000 2.433 165 K HA 0.609 4.928 4.320 -0.001 0.000 0.252 165 K C -0.487 176.166 176.600 0.087 0.000 1.015 165 K CA -1.011 55.303 56.287 0.045 0.000 0.860 165 K CB 2.054 34.584 32.500 0.050 0.000 1.359 165 K HN -0.180 nan 8.250 nan 0.000 0.452 166 I N 1.335 121.937 120.570 0.053 0.000 2.404 166 I HA 0.277 4.446 4.170 -0.001 0.000 0.293 166 I C -0.547 175.566 176.117 -0.007 0.000 0.992 166 I CA -0.829 60.478 61.300 0.010 0.000 1.149 166 I CB 1.770 39.654 38.000 -0.194 0.000 1.315 166 I HN 0.620 nan 8.210 nan 0.000 0.446 167 K N 7.239 127.617 120.400 -0.036 0.000 2.206 167 K HA 0.658 4.978 4.320 -0.001 0.000 0.264 167 K C -1.239 175.192 176.600 -0.282 0.000 0.967 167 K CA -0.509 55.617 56.287 -0.268 0.000 0.844 167 K CB 1.432 33.832 32.500 -0.167 0.000 1.099 167 K HN 0.521 nan 8.250 nan 0.000 0.441 168 I N 3.457 123.793 120.570 -0.390 0.000 2.436 168 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 168 I C -0.722 175.210 176.117 -0.309 0.000 1.010 168 I CA -0.638 60.492 61.300 -0.283 0.000 1.098 168 I CB 2.039 39.923 38.000 -0.192 0.000 1.266 168 I HN 0.576 nan 8.210 nan 0.000 0.434 169 E N 5.013 125.101 120.200 -0.186 0.000 2.234 169 E HA 0.800 5.149 4.350 -0.001 0.000 0.266 169 E C -1.148 175.442 176.600 -0.017 0.000 0.877 169 E CA -0.717 55.603 56.400 -0.134 0.000 0.758 169 E CB 2.701 32.320 29.700 -0.135 0.000 1.170 169 E HN 0.690 nan 8.360 nan 0.000 0.415 170 A N 2.051 124.917 122.820 0.076 0.000 2.556 170 A HA 0.987 5.306 4.320 -0.001 0.000 0.294 170 A C -0.241 177.383 177.584 0.067 0.000 1.091 170 A CA -0.096 51.985 52.037 0.073 0.000 0.704 170 A CB 1.899 20.953 19.000 0.089 0.000 1.300 170 A HN 0.806 nan 8.150 nan 0.000 0.406 177 Y N 3.953 124.223 120.300 -0.049 0.000 2.406 177 Y HA 0.643 5.192 4.550 -0.001 0.000 0.340 177 Y C -1.466 174.373 175.900 -0.103 0.000 0.975 177 Y CA -0.630 57.432 58.100 -0.063 0.000 1.056 177 Y CB 1.971 40.396 38.460 -0.058 0.000 1.210 177 Y HN 0.444 nan 8.280 nan 0.000 0.448 178 V N 2.524 121.996 119.914 -0.738 0.000 2.638 178 V HA 1.019 5.138 4.120 -0.001 0.000 0.306 178 V C -0.938 174.535 176.094 -1.036 0.000 1.052 178 V CA -0.505 61.306 62.300 -0.817 0.000 0.885 178 V CB 0.939 32.470 31.823 -0.487 0.000 0.999 178 V HN 1.114 nan 8.190 nan 0.000 0.424 179 A N 4.025 126.240 122.820 -1.008 0.000 2.401 179 A HA 0.974 5.293 4.320 -0.001 0.000 0.310 179 A C -1.431 175.740 177.584 -0.688 0.000 1.075 179 A CA -0.512 51.130 52.037 -0.659 0.000 0.746 179 A CB 1.603 20.370 19.000 -0.388 0.000 1.277 179 A HN 0.846 nan 8.150 nan 0.000 0.425 180 F N 1.222 121.085 119.950 -0.144 0.000 2.477 180 F HA 0.589 5.115 4.527 -0.001 0.000 0.335 180 F C -0.627 175.112 175.800 -0.102 0.000 1.130 180 F CA -0.607 57.325 58.000 -0.115 0.000 0.948 180 F CB 1.995 40.939 39.000 -0.092 0.000 1.154 180 F HN 0.250 nan 8.300 nan 0.000 0.439 181 L N 5.174 126.418 121.223 0.035 0.000 2.322 181 L HA 0.706 5.045 4.340 -0.001 0.000 0.281 181 L C -0.127 176.721 176.870 -0.037 0.000 1.014 181 L CA -0.664 54.149 54.840 -0.045 0.000 0.815 181 L CB 1.468 43.410 42.059 -0.195 0.000 1.247 181 L HN 0.661 nan 8.230 nan 0.000 0.421 182 M N 0.127 119.716 119.600 -0.017 0.000 2.704 182 M HA 0.618 5.097 4.480 -0.001 0.000 0.284 182 M C -0.497 175.802 176.300 -0.002 0.000 1.275 182 M CA -1.046 54.247 55.300 -0.012 0.000 0.811 182 M CB 1.640 34.236 32.600 -0.008 0.000 1.741 182 M HN 0.246 nan 8.290 nan 0.000 0.458 183 K N 0.538 120.943 120.400 0.008 0.000 2.436 183 K HA 0.013 4.333 4.320 -0.001 0.000 0.275 183 K C -0.592 176.018 176.600 0.017 0.000 0.999 183 K CA 0.845 57.145 56.287 0.021 0.000 0.980 183 K CB 0.121 32.636 32.500 0.024 0.000 0.919 183 K HN 0.847 nan 8.250 nan 0.000 0.484 184 D N 1.491 121.905 120.400 0.024 0.000 3.067 184 D HA -0.204 4.435 4.640 -0.001 0.000 0.216 184 D C -0.645 175.666 176.300 0.018 0.000 1.162 184 D CA 1.560 55.572 54.000 0.021 0.000 0.960 184 D CB -0.474 40.336 40.800 0.016 0.000 1.129 184 D HN 0.538 nan 8.370 nan 0.000 0.408 185 K N -0.929 119.481 120.400 0.017 0.000 3.218 185 K HA 0.170 4.489 4.320 -0.001 0.000 0.187 185 K C -2.530 174.080 176.600 0.016 0.000 1.186 185 K CA -0.619 55.678 56.287 0.017 0.000 0.827 185 K CB 1.308 33.814 32.500 0.011 0.000 1.083 185 K HN -0.114 nan 8.250 nan 0.000 0.583 186 P HA 0.108 nan 4.420 nan 0.000 0.275 186 P C -0.122 177.204 177.300 0.043 0.000 1.310 186 P CA -0.170 62.949 63.100 0.032 0.000 0.904 186 P CB 0.335 32.059 31.700 0.040 0.000 1.381 187 L N 0.730 121.976 121.223 0.039 0.000 2.499 187 L HA 0.086 4.425 4.340 -0.001 0.000 0.273 187 L C 1.828 178.742 176.870 0.074 0.000 1.195 187 L CA -0.101 54.782 54.840 0.072 0.000 0.882 187 L CB 0.311 42.405 42.059 0.058 0.000 1.133 187 L HN -0.194 nan 8.230 nan 0.000 0.483 188 K N 1.923 122.378 120.400 0.092 0.000 2.167 188 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 188 K C 0.484 177.129 176.600 0.074 0.000 1.052 188 K CA 0.952 57.283 56.287 0.073 0.000 0.956 188 K CB 0.223 32.765 32.500 0.069 0.000 0.735 188 K HN 0.653 nan 8.250 nan 0.000 0.451 189 E N 0.357 120.618 120.200 0.102 0.000 2.314 189 E HA 0.297 4.646 4.350 -0.001 0.000 0.272 189 E C -1.797 174.887 176.600 0.140 0.000 0.884 189 E CA -0.656 55.802 56.400 0.098 0.000 0.753 189 E CB 1.401 31.151 29.700 0.083 0.000 1.213 189 E HN -0.119 nan 8.360 nan 0.000 0.432 190 L N 2.752 124.039 121.223 0.107 0.000 2.476 190 L HA 0.688 5.027 4.340 -0.001 0.000 0.269 190 L C -1.512 175.406 176.870 0.080 0.000 0.965 190 L CA 0.071 54.985 54.840 0.123 0.000 0.845 190 L CB 1.524 43.636 42.059 0.088 0.000 1.259 190 L HN 0.678 nan 8.230 nan 0.000 0.403 191 S N 5.610 121.357 115.700 0.079 0.000 2.647 191 S HA 0.851 5.320 4.470 -0.001 0.000 0.300 191 S C -0.725 173.886 174.600 0.018 0.000 1.129 191 S CA -0.379 57.844 58.200 0.038 0.000 1.029 191 S CB 0.665 63.879 63.200 0.023 0.000 1.007 191 S HN 0.499 nan 8.310 nan 0.000 0.484 192 I N 2.788 123.361 120.570 0.005 0.000 2.493 192 I HA 0.270 4.439 4.170 -0.001 0.000 0.279 192 I C -0.299 175.809 176.117 -0.016 0.000 1.045 192 I CA -0.441 60.847 61.300 -0.019 0.000 1.106 192 I CB 1.983 39.981 38.000 -0.002 0.000 1.216 192 I HN 0.620 nan 8.210 nan 0.000 0.459 193 D N 2.833 123.217 120.400 -0.027 0.000 2.339 193 D HA 0.111 4.750 4.640 -0.001 0.000 0.217 193 D C 0.051 176.342 176.300 -0.015 0.000 1.050 193 D CA 0.813 54.803 54.000 -0.016 0.000 0.856 193 D CB 0.671 41.463 40.800 -0.014 0.000 0.922 193 D HN 0.418 nan 8.370 nan 0.000 0.518 194 T N -0.728 113.812 114.554 -0.024 0.000 3.159 194 T HA 0.208 4.557 4.350 -0.001 0.000 0.343 194 T C -0.957 173.734 174.700 -0.015 0.000 1.364 194 T CA -0.596 61.496 62.100 -0.014 0.000 1.102 194 T CB 1.320 70.182 68.868 -0.010 0.000 1.263 194 T HN -0.240 nan 8.240 nan 0.000 0.477 195 S N 2.064 117.769 115.700 0.007 0.000 2.558 195 S HA 0.594 5.063 4.470 -0.001 0.000 0.288 195 S C 0.144 174.768 174.600 0.040 0.000 1.318 195 S CA -0.260 57.957 58.200 0.028 0.000 1.056 195 S CB 0.543 63.764 63.200 0.036 0.000 0.853 195 S HN 1.016 nan 8.310 nan 0.000 0.505 196 A N 1.844 124.715 122.820 0.085 0.000 2.604 196 A HA 0.756 5.075 4.320 -0.001 0.000 0.295 196 A C -0.544 177.211 177.584 0.285 0.000 1.067 196 A CA -0.651 51.474 52.037 0.146 0.000 0.683 196 A CB 1.484 20.533 19.000 0.081 0.000 1.281 196 A HN 1.075 nan 8.150 nan 0.000 0.407 197 S N 0.240 116.088 115.700 0.247 0.000 2.546 197 S HA 0.905 5.374 4.470 -0.001 0.000 0.274 197 S C -0.769 173.903 174.600 0.120 0.000 1.121 197 S CA -0.053 58.264 58.200 0.195 0.000 0.887 197 S CB 1.856 65.104 63.200 0.081 0.000 1.094 197 S HN 1.909 nan 8.310 nan 0.000 0.474 198 S N 0.827 116.523 115.700 -0.007 0.000 2.537 198 S HA 0.761 5.230 4.470 -0.001 0.000 0.270 198 S C -1.260 173.102 174.600 -0.396 0.000 1.142 198 S CA -0.523 57.559 58.200 -0.198 0.000 0.870 198 S CB 1.845 64.968 63.200 -0.128 0.000 1.112 198 S HN 0.872 nan 8.310 nan 0.000 0.466 199 S N 1.989 117.369 115.700 -0.533 0.000 2.537 199 S HA 0.825 5.294 4.470 -0.001 0.000 0.301 199 S C -1.712 172.470 174.600 -0.696 0.000 1.092 199 S CA -0.424 57.516 58.200 -0.433 0.000 1.048 199 S CB 0.849 63.919 63.200 -0.216 0.000 1.053 199 S HN 0.601 nan 8.310 nan 0.000 0.501 200 Y N -0.059 120.204 120.300 -0.063 0.000 2.571 200 Y HA 0.412 4.961 4.550 -0.001 0.000 0.341 200 Y C 0.270 176.160 175.900 -0.016 0.000 1.076 200 Y CA -0.974 57.108 58.100 -0.030 0.000 1.029 200 Y CB 1.510 39.941 38.460 -0.048 0.000 1.308 200 Y HN 0.595 nan 8.280 nan 0.000 0.461 201 S N 1.476 117.289 115.700 0.189 0.000 2.509 201 S HA 0.220 4.689 4.470 -0.001 0.000 0.287 201 S C 1.159 175.844 174.600 0.142 0.000 1.248 201 S CA 0.216 58.491 58.200 0.126 0.000 1.089 201 S CB 0.463 63.730 63.200 0.113 0.000 0.900 201 S HN 0.885 nan 8.310 nan 0.000 0.496 202 A N 4.520 127.400 122.820 0.100 0.000 1.917 202 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 202 A C 2.045 179.707 177.584 0.129 0.000 1.182 202 A CA 1.958 54.064 52.037 0.114 0.000 0.633 202 A CB -0.853 18.183 19.000 0.060 0.000 0.819 202 A HN 0.961 nan 8.150 nan 0.000 0.448 203 E N -1.298 118.951 120.200 0.081 0.000 2.152 203 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 203 E C 1.958 178.586 176.600 0.047 0.000 0.983 203 E CA 1.073 57.502 56.400 0.049 0.000 0.818 203 E CB -0.096 29.623 29.700 0.032 0.000 0.758 203 E HN 0.458 nan 8.360 nan 0.000 0.467 204 M N -0.216 119.433 119.600 0.082 0.000 2.132 204 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 204 M C 2.067 178.401 176.300 0.058 0.000 1.065 204 M CA 1.093 56.439 55.300 0.077 0.000 1.122 204 M CB -1.017 31.653 32.600 0.118 0.000 1.365 204 M HN 0.198 nan 8.290 nan 0.000 0.411 205 F N 1.668 121.585 119.950 -0.055 0.000 2.095 205 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 205 F C 2.500 178.222 175.800 -0.131 0.000 1.104 205 F CA 2.029 59.963 58.000 -0.111 0.000 1.232 205 F CB -0.388 38.559 39.000 -0.089 0.000 0.987 205 F HN 0.143 nan 8.300 nan 0.000 0.475 206 K N 0.105 120.453 120.400 -0.087 0.000 2.032 206 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 206 K C 1.759 178.204 176.600 -0.258 0.000 1.048 206 K CA 2.127 58.300 56.287 -0.191 0.000 0.927 206 K CB -0.403 32.060 32.500 -0.060 0.000 0.712 206 K HN 0.196 nan 8.250 nan 0.000 0.441 207 D N 0.474 120.761 120.400 -0.188 0.000 2.117 207 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 207 D C 1.839 177.910 176.300 -0.383 0.000 0.987 207 D CA 1.453 55.335 54.000 -0.196 0.000 0.829 207 D CB -0.282 40.467 40.800 -0.084 0.000 0.961 207 D HN 0.413 nan 8.370 nan 0.000 0.460 208 A N 0.550 123.060 122.820 -0.516 0.000 1.873 208 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 208 A C 2.518 179.477 177.584 -1.041 0.000 1.186 208 A CA 1.164 52.576 52.037 -1.041 0.000 0.616 208 A CB -0.750 17.838 19.000 -0.687 0.000 0.823 208 A HN 0.142 nan 8.150 nan 0.000 0.442 209 V N 0.419 119.872 119.914 -0.769 0.000 2.407 209 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 209 V C 2.524 178.371 176.094 -0.412 0.000 1.055 209 V CA 2.336 64.266 62.300 -0.616 0.000 1.049 209 V CB -0.680 30.698 31.823 -0.741 0.000 0.662 209 V HN 0.710 nan 8.190 nan 0.000 0.455 210 K N 0.595 120.772 120.400 -0.371 0.000 2.103 210 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 210 K C 1.979 178.447 176.600 -0.220 0.000 1.048 210 K CA 1.722 57.860 56.287 -0.249 0.000 0.930 210 K CB -0.575 31.804 32.500 -0.202 0.000 0.716 210 K HN 0.515 nan 8.250 nan 0.000 0.444 211 G N 0.571 109.185 108.800 -0.310 0.000 2.625 211 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.214 211 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.214 211 G C 1.117 176.086 174.900 0.115 0.000 1.132 211 G CA 0.187 45.238 45.100 -0.082 0.000 0.782 211 G HN 0.243 nan 8.290 nan 0.000 0.538 212 L N 0.143 121.357 121.223 -0.015 0.000 2.592 212 L HA 0.247 4.586 4.340 -0.001 0.000 0.227 212 L C 1.958 178.875 176.870 0.079 0.000 1.127 212 L CA -0.424 54.511 54.840 0.159 0.000 0.884 212 L CB -0.398 41.673 42.059 0.019 0.000 1.065 212 L HN 0.221 nan 8.230 nan 0.000 0.457 213 R N 0.865 121.318 120.500 -0.079 0.000 2.522 213 R HA 0.398 4.737 4.340 -0.001 0.000 0.284 213 R C 1.310 177.386 176.300 -0.372 0.000 1.032 213 R CA 0.581 56.575 56.100 -0.176 0.000 1.049 213 R CB -0.817 29.377 30.300 -0.177 0.000 0.956 213 R HN 0.454 nan 8.270 nan 0.000 0.422 214 G N 0.604 109.210 108.800 -0.324 0.000 2.241 214 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.244 214 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.244 214 G C 0.113 174.719 174.900 -0.489 0.000 0.998 214 G CA 0.282 45.115 45.100 -0.444 0.000 0.621 214 G HN 0.835 nan 8.290 nan 0.000 0.519 215 F N 2.255 122.133 119.950 -0.120 0.000 2.335 215 F HA 0.564 5.091 4.527 -0.001 0.000 0.365 215 F C 1.368 177.125 175.800 -0.071 0.000 1.122 215 F CA -0.148 57.783 58.000 -0.116 0.000 1.151 215 F CB 1.831 40.740 39.000 -0.151 0.000 1.282 215 F HN -0.007 nan 8.300 nan 0.000 0.513 216 S N 1.634 117.392 115.700 0.096 0.000 2.593 216 S HA 0.186 4.655 4.470 -0.001 0.000 0.217 216 S C 1.157 175.791 174.600 0.057 0.000 0.966 216 S CA -0.217 58.015 58.200 0.053 0.000 0.914 216 S CB 0.009 63.224 63.200 0.026 0.000 0.776 216 S HN 0.617 nan 8.310 nan 0.000 0.523 217 A N 2.887 125.750 122.820 0.073 0.000 2.448 217 A HA 0.423 4.742 4.320 -0.001 0.000 0.239 217 A C -2.359 175.246 177.584 0.035 0.000 1.080 217 A CA -1.127 50.936 52.037 0.043 0.000 0.779 217 A CB -0.502 18.512 19.000 0.023 0.000 1.026 217 A HN 0.111 nan 8.150 nan 0.000 0.499 218 P HA 0.113 nan 4.420 nan 0.000 0.265 218 P C -0.421 176.890 177.300 0.019 0.000 1.187 218 P CA 0.646 63.765 63.100 0.031 0.000 0.766 218 P CB 0.354 32.074 31.700 0.033 0.000 0.820 219 T N 4.327 118.894 114.554 0.022 0.000 2.770 219 T HA 0.461 4.810 4.350 -0.001 0.000 0.283 219 T C 0.108 174.787 174.700 -0.034 0.000 0.988 219 T CA -0.428 61.669 62.100 -0.004 0.000 0.957 219 T CB 0.349 69.217 68.868 0.000 0.000 0.930 219 T HN 0.233 nan 8.240 nan 0.000 0.443 220 M N 3.490 123.046 119.600 -0.073 0.000 2.144 220 M HA 0.459 4.938 4.480 -0.001 0.000 0.356 220 M C -0.678 175.466 176.300 -0.259 0.000 1.217 220 M CA -0.758 54.456 55.300 -0.143 0.000 1.087 220 M CB 1.220 33.760 32.600 -0.100 0.000 1.609 220 M HN 0.243 nan 8.290 nan 0.000 0.467 221 V N 2.370 121.988 119.914 -0.492 0.000 2.555 221 V HA 0.597 4.716 4.120 -0.001 0.000 0.302 221 V C -0.291 175.504 176.094 -0.499 0.000 1.038 221 V CA -0.547 61.389 62.300 -0.608 0.000 0.887 221 V CB 1.981 33.182 31.823 -1.037 0.000 0.991 221 V HN 0.930 nan 8.190 nan 0.000 0.434 222 S N 4.203 119.763 115.700 -0.234 0.000 2.541 222 S HA 0.916 5.385 4.470 -0.001 0.000 0.280 222 S C -0.809 173.870 174.600 0.132 0.000 1.112 222 S CA -0.602 57.544 58.200 -0.091 0.000 0.925 222 S CB 1.898 65.019 63.200 -0.131 0.000 1.067 222 S HN 0.787 nan 8.310 nan 0.000 0.479 223 F N -0.684 119.281 119.950 0.026 0.000 3.016 223 F HA 1.005 5.531 4.527 -0.001 0.000 0.324 223 F C -0.091 175.787 175.800 0.129 0.000 1.196 223 F CA -0.675 57.397 58.000 0.120 0.000 0.929 223 F CB 0.775 39.893 39.000 0.196 0.000 1.440 223 F HN 0.883 nan 8.300 nan 0.000 0.505 224 G N -0.544 108.446 108.800 0.317 0.000 2.488 224 G HA2 0.383 4.342 3.960 -0.001 0.000 0.301 224 G HA3 0.383 4.342 3.960 -0.001 0.000 0.301 224 G C -1.972 173.082 174.900 0.256 0.000 1.339 224 G CA -0.950 44.232 45.100 0.136 0.000 0.803 224 G HN 0.610 nan 8.290 nan 0.000 0.482 225 E N 1.926 122.212 120.200 0.144 0.000 2.463 225 E HA 0.021 4.370 4.350 -0.001 0.000 0.248 225 E C 0.100 176.757 176.600 0.095 0.000 1.106 225 E CA 0.201 56.671 56.400 0.117 0.000 0.946 225 E CB -0.051 29.692 29.700 0.071 0.000 0.971 225 E HN 0.465 nan 8.360 nan 0.000 0.478 226 N N 2.158 120.902 118.700 0.073 0.000 2.727 226 N HA -0.245 4.494 4.740 -0.001 0.000 0.249 226 N C -0.586 174.957 175.510 0.056 0.000 1.048 226 N CA 0.831 53.890 53.050 0.016 0.000 0.714 226 N CB -1.176 37.311 38.487 0.000 0.000 0.959 226 N HN 0.405 nan 8.380 nan 0.000 0.544 227 L N -0.800 120.503 121.223 0.133 0.000 2.283 227 L HA 0.597 4.936 4.340 -0.001 0.000 0.259 227 L C -2.006 175.058 176.870 0.322 0.000 1.027 227 L CA -2.151 52.804 54.840 0.192 0.000 0.828 227 L CB 1.697 43.871 42.059 0.191 0.000 1.380 227 L HN -0.241 nan 8.230 nan 0.000 0.425 228 P HA -0.033 nan 4.420 nan 0.000 0.266 228 P C -0.941 176.644 177.300 0.475 0.000 1.193 228 P CA 0.241 63.625 63.100 0.474 0.000 0.770 228 P CB 0.378 32.398 31.700 0.533 0.000 0.836 229 M N 3.007 122.802 119.600 0.326 0.000 2.209 229 M HA 0.251 4.730 4.480 -0.001 0.000 0.355 229 M C -0.175 176.073 176.300 -0.087 0.000 1.171 229 M CA -0.366 54.947 55.300 0.023 0.000 1.069 229 M CB 0.628 32.937 32.600 -0.485 0.000 1.622 229 M HN 0.110 nan 8.290 nan 0.000 0.459 230 K N 6.211 126.439 120.400 -0.287 0.000 2.235 230 K HA 0.562 4.881 4.320 -0.001 0.000 0.266 230 K C -1.736 174.618 176.600 -0.410 0.000 0.980 230 K CA -0.510 55.360 56.287 -0.695 0.000 0.849 230 K CB 1.002 32.808 32.500 -1.157 0.000 1.098 230 K HN 0.797 nan 8.250 nan 0.000 0.445 231 I N 3.290 123.668 120.570 -0.321 0.000 2.389 231 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 231 I C -0.865 175.178 176.117 -0.124 0.000 0.999 231 I CA -0.779 60.421 61.300 -0.167 0.000 1.129 231 I CB 1.794 39.754 38.000 -0.066 0.000 1.288 231 I HN 0.616 nan 8.210 nan 0.000 0.444 232 D N 5.526 125.852 120.400 -0.123 0.000 2.780 232 D HA 0.656 5.295 4.640 -0.001 0.000 0.242 232 D C -1.600 174.690 176.300 -0.017 0.000 1.135 232 D CA -0.391 53.566 54.000 -0.072 0.000 0.859 232 D CB 2.731 43.465 40.800 -0.109 0.000 1.530 232 D HN 0.246 nan 8.370 nan 0.000 0.493 233 V N 2.842 122.754 119.914 -0.003 0.000 2.777 233 V HA 0.382 4.501 4.120 -0.001 0.000 0.306 233 V C -1.143 174.814 176.094 -0.228 0.000 1.112 233 V CA -0.664 61.580 62.300 -0.094 0.000 0.917 233 V CB 1.962 33.688 31.823 -0.161 0.000 1.018 233 V HN 0.631 nan 8.190 nan 0.000 0.426 234 E N 3.970 123.979 120.200 -0.317 0.000 2.249 234 E HA 0.717 5.067 4.350 -0.001 0.000 0.280 234 E C 0.080 176.513 176.600 -0.277 0.000 1.016 234 E CA -0.193 55.864 56.400 -0.572 0.000 0.830 234 E CB 1.722 31.061 29.700 -0.601 0.000 1.081 234 E HN 1.005 nan 8.360 nan 0.000 0.395 235 A N 3.162 125.880 122.820 -0.171 0.000 2.386 235 A HA 0.086 4.405 4.320 -0.001 0.000 0.248 235 A C 1.275 178.914 177.584 0.091 0.000 1.082 235 A CA -0.444 51.641 52.037 0.080 0.000 0.789 235 A CB 0.724 19.922 19.000 0.331 0.000 1.025 235 A HN 0.625 nan 8.150 nan 0.000 0.490 236 V N 2.014 122.005 119.914 0.127 0.000 2.324 236 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 236 V C 2.484 178.629 176.094 0.085 0.000 1.060 236 V CA 2.827 65.179 62.300 0.087 0.000 1.042 236 V CB -0.855 31.018 31.823 0.084 0.000 0.650 236 V HN 1.076 nan 8.190 nan 0.000 0.450 237 S N -0.984 114.791 115.700 0.125 0.000 2.593 237 S HA 0.468 4.937 4.470 -0.001 0.000 0.217 237 S C 0.858 175.523 174.600 0.108 0.000 0.966 237 S CA 0.388 58.659 58.200 0.118 0.000 0.914 237 S CB 0.324 63.613 63.200 0.149 0.000 0.776 237 S HN 1.338 nan 8.310 nan 0.000 0.523 238 G N -0.707 108.155 108.800 0.102 0.000 2.587 238 G HA2 0.468 4.427 3.960 -0.001 0.000 0.686 238 G HA3 0.468 4.427 3.960 -0.001 0.000 0.686 238 G C -0.061 174.902 174.900 0.105 0.000 1.236 238 G CA -0.516 44.619 45.100 0.058 0.000 0.820 238 G HN 1.894 nan 8.290 nan 0.000 0.645 239 G N 0.309 109.124 108.800 0.025 0.000 2.712 239 G HA2 0.386 4.345 3.960 -0.001 0.000 0.686 239 G HA3 0.386 4.345 3.960 -0.001 0.000 0.686 239 G C -0.726 174.204 174.900 0.050 0.000 1.181 239 G CA 0.136 45.262 45.100 0.044 0.000 0.762 239 G HN 1.528 nan 8.290 nan 0.000 0.641 240 H N 0.745 119.872 119.070 0.094 0.000 2.469 240 H HA 0.620 5.175 4.556 -0.001 0.000 0.342 240 H C -0.061 175.324 175.328 0.096 0.000 1.115 240 H CA -0.557 55.520 56.048 0.049 0.000 1.204 240 H CB 1.868 31.623 29.762 -0.011 0.000 1.492 240 H HN 0.507 nan 8.280 nan 0.000 0.499 241 M N 4.005 123.607 119.600 0.002 0.000 2.129 241 M HA 0.373 4.852 4.480 -0.001 0.000 0.348 241 M C -1.217 174.975 176.300 -0.180 0.000 1.116 241 M CA -0.301 54.919 55.300 -0.134 0.000 1.022 241 M CB 0.008 32.324 32.600 -0.472 0.000 1.599 241 M HN 0.406 nan 8.290 nan 0.000 0.449 242 I N 4.664 125.054 120.570 -0.300 0.000 2.569 242 I HA 0.503 4.672 4.170 -0.001 0.000 0.296 242 I C -1.367 174.419 176.117 -0.551 0.000 1.028 242 I CA -0.441 60.689 61.300 -0.284 0.000 1.082 242 I CB 1.853 39.781 38.000 -0.120 0.000 1.264 242 I HN 0.503 nan 8.210 nan 0.000 0.429 243 F N 3.495 123.346 119.950 -0.165 0.000 2.518 243 F HA 0.435 4.961 4.527 -0.001 0.000 0.323 243 F C -1.030 174.650 175.800 -0.201 0.000 1.129 243 F CA -0.459 57.483 58.000 -0.097 0.000 0.920 243 F CB 1.472 40.416 39.000 -0.093 0.000 1.160 243 F HN 0.314 nan 8.300 nan 0.000 0.440 244 W N 5.170 126.559 121.300 0.148 0.000 2.475 244 W HA 0.749 5.408 4.660 -0.002 0.000 0.317 244 W C -0.938 175.654 176.519 0.123 0.000 1.046 244 W CA -0.555 56.855 57.345 0.109 0.000 1.215 244 W CB 1.458 30.962 29.460 0.073 0.000 1.335 244 W HN 0.188 nan 8.180 nan 0.000 0.471 245 I N 3.727 124.489 120.570 0.320 0.000 2.418 245 I HA 0.457 4.627 4.170 -0.001 0.000 0.287 245 I C 0.405 176.738 176.117 0.359 0.000 1.008 245 I CA -1.157 60.300 61.300 0.262 0.000 1.104 245 I CB 1.237 39.312 38.000 0.125 0.000 1.264 245 I HN 0.465 nan 8.210 nan 0.000 0.438 246 A N 8.794 131.793 122.820 0.298 0.000 2.511 246 A HA 0.432 4.751 4.320 -0.001 0.000 0.242 246 A C -2.201 175.554 177.584 0.284 0.000 1.069 246 A CA -0.751 51.440 52.037 0.256 0.000 0.763 246 A CB -0.536 18.557 19.000 0.156 0.000 1.001 246 A HN 0.463 nan 8.150 nan 0.000 0.498 247 P HA 0.292 nan 4.420 nan 0.000 0.274 247 P C -0.599 176.646 177.300 -0.092 0.000 1.256 247 P CA -0.551 62.486 63.100 -0.104 0.000 0.795 247 P CB 0.612 32.229 31.700 -0.138 0.000 1.038 248 R N 0.563 120.944 120.500 -0.198 0.000 2.202 248 R HA 0.477 4.816 4.340 -0.001 0.000 0.334 248 R C -0.150 176.096 176.300 -0.091 0.000 1.036 248 R CA -0.062 55.974 56.100 -0.106 0.000 0.878 248 R CB -0.628 29.604 30.300 -0.113 0.000 1.067 248 R HN 0.443 nan 8.270 nan 0.000 0.457 249 L N 0.000 121.195 121.223 -0.047 0.000 2.949 249 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 249 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 249 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502