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 3moy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTYTTIATSR PVAGVGLIRL DRPDALNALN QTLEAEVLDA ARDFDADLEI DATA SEQUENCE GAIVVTGSER AFAAGADIAE MVTLTPHQAR ERNLLSGWDS LTQVRKPIVA DATA SEQUENCE AVAGYALGGG CELAMLCDLV IAADTARFGQ PEITLGILPG LGGTQRLTRA DATA SEQUENCE VGKAKAMDLC LTGRSLTAEE AERVGLVSRI VPAADLLDEA LAVAQRIARM DATA SEQUENCE SRPAGRAVKD AINEAFERPL SAGMRYERDA FYAMFDTHDQ TEGMTAFLEK DATA SEQUENCE RTPEFTDR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.370 174.700 -0.550 0.000 1.109 2 T CA 0.000 61.852 62.100 -0.414 0.000 1.349 2 T CB 0.000 68.535 68.868 -0.554 0.000 0.612 3 T N 1.136 115.423 114.554 -0.445 0.000 2.806 3 T HA 0.756 5.106 4.350 0.000 0.000 0.290 3 T C -0.926 173.536 174.700 -0.396 0.000 0.966 3 T CA -0.468 61.435 62.100 -0.329 0.000 1.060 3 T CB 0.388 69.164 68.868 -0.152 0.000 0.927 3 T HN 0.407 nan 8.240 nan 0.000 0.485 4 Y N 1.153 121.437 120.300 -0.027 0.000 2.509 4 Y HA 0.498 5.048 4.550 0.000 0.000 0.341 4 Y C 1.767 177.656 175.900 -0.018 0.000 1.038 4 Y CA -1.106 56.978 58.100 -0.027 0.000 1.089 4 Y CB 2.283 40.726 38.460 -0.029 0.000 1.241 4 Y HN 0.868 nan 8.280 nan 0.000 0.468 5 T N -4.956 109.699 114.554 0.168 0.000 3.014 5 T HA 0.008 4.358 4.350 0.000 0.000 0.250 5 T C 0.996 175.732 174.700 0.061 0.000 1.060 5 T CA 0.959 63.108 62.100 0.082 0.000 1.040 5 T CB -0.186 68.713 68.868 0.051 0.000 0.971 5 T HN 0.711 nan 8.240 nan 0.000 0.497 6 T N 0.136 114.723 114.554 0.055 0.000 3.043 6 T HA 0.494 4.844 4.350 0.000 0.000 0.272 6 T C 0.387 175.084 174.700 -0.004 0.000 0.990 6 T CA -0.512 61.598 62.100 0.017 0.000 0.897 6 T CB -0.447 68.421 68.868 0.001 0.000 1.111 6 T HN 0.710 nan 8.240 nan 0.000 0.529 7 I N -1.672 118.896 120.570 -0.004 0.000 3.074 7 I HA 0.937 5.107 4.170 0.000 0.000 0.310 7 I C -1.545 174.598 176.117 0.045 0.000 1.153 7 I CA -2.015 59.265 61.300 -0.033 0.000 0.993 7 I CB 2.114 40.015 38.000 -0.165 0.000 1.237 7 I HN 0.002 nan 8.210 nan 0.000 0.443 8 A N 2.367 125.217 122.820 0.050 0.000 2.330 8 A HA 0.781 5.101 4.320 0.000 0.000 0.313 8 A C -0.249 177.406 177.584 0.118 0.000 1.124 8 A CA -0.395 51.702 52.037 0.100 0.000 0.774 8 A CB 1.173 20.218 19.000 0.075 0.000 1.198 8 A HN 0.882 nan 8.150 nan 0.000 0.465 9 T N -0.249 114.412 114.554 0.177 0.000 2.918 9 T HA 0.868 5.218 4.350 0.000 0.000 0.286 9 T C 0.017 174.854 174.700 0.229 0.000 1.026 9 T CA 0.043 62.283 62.100 0.233 0.000 1.031 9 T CB 1.387 70.403 68.868 0.246 0.000 1.046 9 T HN 1.811 nan 8.240 nan 0.000 0.479 10 S N 1.206 117.079 115.700 0.288 0.000 2.636 10 S HA 0.624 5.095 4.470 0.000 0.000 0.268 10 S C -1.259 173.455 174.600 0.190 0.000 1.159 10 S CA -1.392 56.930 58.200 0.204 0.000 0.815 10 S CB 1.344 64.614 63.200 0.117 0.000 1.130 10 S HN 0.819 nan 8.310 nan 0.000 0.471 11 R N 1.342 121.912 120.500 0.118 0.000 2.587 11 R HA 0.385 4.725 4.340 0.000 0.000 0.283 11 R C -1.894 174.420 176.300 0.022 0.000 1.472 11 R CA -1.667 54.461 56.100 0.046 0.000 1.578 11 R CB 0.820 31.170 30.300 0.083 0.000 1.130 11 R HN 0.549 nan 8.270 nan 0.000 0.602 12 P HA -0.074 nan 4.420 nan 0.000 0.220 12 P C 0.398 177.700 177.300 0.004 0.000 1.152 12 P CA 0.881 63.987 63.100 0.011 0.000 0.812 12 P CB 0.371 32.076 31.700 0.008 0.000 0.792 13 V N -4.789 115.120 119.914 -0.008 0.000 3.078 13 V HA 0.840 4.960 4.120 0.000 0.000 0.311 13 V C -0.467 175.621 176.094 -0.010 0.000 1.138 13 V CA -1.658 60.639 62.300 -0.005 0.000 1.007 13 V CB 1.244 33.063 31.823 -0.006 0.000 1.045 13 V HN 0.097 nan 8.190 nan 0.000 0.432 14 A N 1.421 124.241 122.820 -0.000 0.000 2.546 14 A HA 0.523 4.843 4.320 0.000 0.000 0.243 14 A C 1.590 179.171 177.584 -0.006 0.000 1.063 14 A CA 0.898 52.937 52.037 0.003 0.000 0.757 14 A CB -0.778 18.229 19.000 0.011 0.000 0.991 14 A HN 2.914 nan 8.150 nan 0.000 0.503 15 G N 0.812 109.606 108.800 -0.009 0.000 2.179 15 G HA2 -0.137 3.823 3.960 0.000 0.000 0.260 15 G HA3 -0.137 3.823 3.960 0.000 0.000 0.260 15 G C 0.105 174.969 174.900 -0.061 0.000 0.977 15 G CA 0.248 45.337 45.100 -0.018 0.000 0.641 15 G HN 1.600 nan 8.290 nan 0.000 0.533 16 V N 0.525 120.382 119.914 -0.095 0.000 2.487 16 V HA 0.785 4.905 4.120 0.000 0.000 0.298 16 V C 0.705 176.607 176.094 -0.319 0.000 1.028 16 V CA -0.194 62.004 62.300 -0.170 0.000 0.860 16 V CB 1.754 33.511 31.823 -0.110 0.000 0.991 16 V HN 0.824 nan 8.190 nan 0.000 0.427 17 G N 3.614 112.033 108.800 -0.636 0.000 2.343 17 G HA2 0.612 4.572 3.960 0.000 0.000 0.319 17 G HA3 0.612 4.572 3.960 0.000 0.000 0.319 17 G C -1.310 173.125 174.900 -0.775 0.000 1.126 17 G CA -0.428 43.849 45.100 -1.371 0.000 0.889 17 G HN 0.554 nan 8.290 nan 0.000 0.457 18 L N 3.084 124.113 121.223 -0.324 0.000 2.307 18 L HA 0.671 5.011 4.340 0.000 0.000 0.284 18 L C -0.554 176.421 176.870 0.175 0.000 1.023 18 L CA -0.809 54.014 54.840 -0.030 0.000 0.810 18 L CB 1.342 43.406 42.059 0.009 0.000 1.231 18 L HN 0.430 nan 8.230 nan 0.000 0.423 19 I N 5.444 126.112 120.570 0.162 0.000 2.354 19 I HA 0.458 4.628 4.170 0.000 0.000 0.286 19 I C -0.248 175.914 176.117 0.075 0.000 1.007 19 I CA -0.538 60.853 61.300 0.152 0.000 1.167 19 I CB 1.271 39.360 38.000 0.149 0.000 1.320 19 I HN 0.582 nan 8.210 nan 0.000 0.458 20 R N 7.419 127.950 120.500 0.052 0.000 2.265 20 R HA 0.540 4.880 4.340 0.000 0.000 0.328 20 R C -0.966 175.326 176.300 -0.013 0.000 0.969 20 R CA -0.661 55.453 56.100 0.024 0.000 0.832 20 R CB 0.966 31.288 30.300 0.038 0.000 1.139 20 R HN 0.615 nan 8.270 nan 0.000 0.457 21 L N 3.706 124.895 121.223 -0.057 0.000 2.455 21 L HA 0.134 4.474 4.340 0.000 0.000 0.272 21 L C 0.143 176.989 176.870 -0.041 0.000 1.174 21 L CA 0.303 55.099 54.840 -0.074 0.000 0.869 21 L CB 0.537 42.503 42.059 -0.155 0.000 1.130 21 L HN 0.674 nan 8.230 nan 0.000 0.474 22 D N 2.763 123.150 120.400 -0.023 0.000 2.849 22 D HA 0.175 4.815 4.640 0.000 0.000 0.314 22 D C -0.244 176.056 176.300 0.000 0.000 1.210 22 D CA -0.373 53.625 54.000 -0.004 0.000 0.756 22 D CB 0.399 41.207 40.800 0.012 0.000 1.222 22 D HN 0.359 nan 8.370 nan 0.000 0.521 23 R N 1.526 122.022 120.500 -0.006 0.000 3.057 23 R HA 0.245 4.585 4.340 0.000 0.000 0.291 23 R C -1.768 174.532 176.300 -0.000 0.000 1.394 23 R CA -1.306 54.794 56.100 -0.001 0.000 1.630 23 R CB 1.242 31.540 30.300 -0.002 0.000 1.268 23 R HN 0.148 nan 8.270 nan 0.000 0.621 24 P HA -0.154 nan 4.420 nan 0.000 0.218 24 P C 0.251 177.556 177.300 0.008 0.000 1.149 24 P CA 1.120 64.225 63.100 0.008 0.000 0.817 24 P CB 0.389 32.095 31.700 0.011 0.000 0.785 25 D N 0.132 120.535 120.400 0.006 0.000 2.263 25 D HA -0.061 4.579 4.640 0.000 0.000 0.208 25 D C 1.643 177.943 176.300 -0.000 0.000 0.971 25 D CA 1.248 55.250 54.000 0.004 0.000 0.867 25 D CB -0.308 40.494 40.800 0.003 0.000 0.929 25 D HN 0.204 nan 8.370 nan 0.000 0.492 26 A N -0.228 122.591 122.820 -0.002 0.000 2.465 26 A HA 0.273 4.593 4.320 0.000 0.000 0.255 26 A C 1.024 178.603 177.584 -0.009 0.000 1.274 26 A CA -0.294 51.739 52.037 -0.007 0.000 0.920 26 A CB -0.224 18.773 19.000 -0.005 0.000 1.033 26 A HN 0.214 nan 8.150 nan 0.000 0.516 27 L N -0.370 120.853 121.223 0.000 0.000 3.737 27 L HA -0.312 4.029 4.340 0.000 0.000 0.418 27 L C 0.015 176.884 176.870 -0.003 0.000 1.216 27 L CA 0.400 55.247 54.840 0.012 0.000 0.915 27 L CB -1.865 40.203 42.059 0.015 0.000 1.834 27 L HN 0.646 nan 8.230 nan 0.000 0.943 28 N N -2.846 115.844 118.700 -0.016 0.000 2.741 28 N HA -0.172 4.569 4.740 0.000 0.000 0.250 28 N C 0.590 176.075 175.510 -0.043 0.000 1.115 28 N CA 1.287 54.313 53.050 -0.040 0.000 0.724 28 N CB -0.853 37.586 38.487 -0.080 0.000 1.090 28 N HN 0.726 nan 8.380 nan 0.000 0.558 29 A N 0.275 123.081 122.820 -0.023 0.000 2.561 29 A HA 0.260 4.580 4.320 0.000 0.000 0.234 29 A C 0.862 178.452 177.584 0.009 0.000 1.055 29 A CA 0.102 52.128 52.037 -0.018 0.000 0.756 29 A CB 0.205 19.197 19.000 -0.013 0.000 0.986 29 A HN 0.326 nan 8.150 nan 0.000 0.505 30 L N 3.831 125.067 121.223 0.022 0.000 2.407 30 L HA 0.173 4.513 4.340 0.000 0.000 0.282 30 L C 0.446 177.401 176.870 0.141 0.000 1.110 30 L CA -0.603 54.311 54.840 0.122 0.000 0.863 30 L CB -0.538 41.584 42.059 0.104 0.000 1.207 30 L HN 0.923 nan 8.230 nan 0.000 0.454 31 N N 2.384 121.158 118.700 0.122 0.000 2.671 31 N HA 0.184 4.924 4.740 0.000 0.000 0.303 31 N C 0.371 175.925 175.510 0.073 0.000 1.277 31 N CA -0.779 52.320 53.050 0.083 0.000 0.933 31 N CB 0.665 39.175 38.487 0.040 0.000 1.190 31 N HN 0.380 nan 8.380 nan 0.000 0.600 32 Q N -0.879 118.936 119.800 0.026 0.000 2.119 32 Q HA -0.043 4.298 4.340 0.000 0.000 0.201 32 Q C 1.231 177.193 176.000 -0.063 0.000 0.972 32 Q CA 1.829 57.618 55.803 -0.023 0.000 0.847 32 Q CB -0.255 28.469 28.738 -0.023 0.000 0.903 32 Q HN 0.711 nan 8.270 nan 0.000 0.433 33 T N 1.537 116.071 114.554 -0.034 0.000 2.708 33 T HA -0.151 4.199 4.350 0.000 0.000 0.266 33 T C 1.782 176.441 174.700 -0.068 0.000 1.037 33 T CA 0.959 63.035 62.100 -0.040 0.000 1.146 33 T CB -0.251 68.611 68.868 -0.011 0.000 0.865 33 T HN 0.225 nan 8.240 nan 0.000 0.435 34 L N 0.794 121.993 121.223 -0.040 0.000 2.046 34 L HA -0.099 4.241 4.340 0.000 0.000 0.208 34 L C 2.695 179.466 176.870 -0.165 0.000 1.077 34 L CA 1.754 56.569 54.840 -0.042 0.000 0.747 34 L CB -0.338 41.755 42.059 0.057 0.000 0.896 34 L HN 0.307 nan 8.230 nan 0.000 0.432 35 E N -0.195 119.843 120.200 -0.270 0.000 2.049 35 E HA -0.325 4.025 4.350 0.000 0.000 0.198 35 E C 2.037 178.243 176.600 -0.656 0.000 1.007 35 E CA 1.573 57.445 56.400 -0.879 0.000 0.809 35 E CB -0.208 28.985 29.700 -0.845 0.000 0.749 35 E HN 0.645 nan 8.360 nan 0.000 0.450 36 A N 0.806 123.408 122.820 -0.364 0.000 1.930 36 A HA -0.204 4.116 4.320 0.000 0.000 0.217 36 A C 1.932 179.392 177.584 -0.207 0.000 1.175 36 A CA 1.611 53.499 52.037 -0.248 0.000 0.627 36 A CB -0.453 18.461 19.000 -0.143 0.000 0.815 36 A HN 0.355 nan 8.150 nan 0.000 0.443 37 E N -0.364 119.711 120.200 -0.208 0.000 2.072 37 E HA -0.103 4.247 4.350 0.000 0.000 0.191 37 E C 2.012 178.359 176.600 -0.421 0.000 0.985 37 E CA 1.199 57.427 56.400 -0.287 0.000 0.801 37 E CB -0.267 29.255 29.700 -0.296 0.000 0.750 37 E HN 0.388 nan 8.360 nan 0.000 0.452 38 V N 1.661 121.379 119.914 -0.327 0.000 2.343 38 V HA -0.250 3.871 4.120 0.000 0.000 0.247 38 V C 2.353 178.337 176.094 -0.183 0.000 1.051 38 V CA 1.419 63.585 62.300 -0.224 0.000 1.036 38 V CB -0.408 31.370 31.823 -0.074 0.000 0.654 38 V HN 0.215 nan 8.190 nan 0.000 0.451 39 L N 0.702 121.780 121.223 -0.243 0.000 2.012 39 L HA -0.206 4.134 4.340 0.000 0.000 0.210 39 L C 2.103 178.912 176.870 -0.103 0.000 1.073 39 L CA 2.611 57.354 54.840 -0.161 0.000 0.748 39 L CB -0.873 41.060 42.059 -0.209 0.000 0.891 39 L HN 0.448 nan 8.230 nan 0.000 0.431 40 D N -0.849 119.486 120.400 -0.109 0.000 2.104 40 D HA -0.202 4.438 4.640 0.000 0.000 0.194 40 D C 2.125 178.396 176.300 -0.049 0.000 0.994 40 D CA 1.539 55.516 54.000 -0.038 0.000 0.830 40 D CB -0.072 40.762 40.800 0.057 0.000 0.959 40 D HN 0.459 nan 8.370 nan 0.000 0.452 41 A N 0.329 123.070 122.820 -0.131 0.000 1.902 41 A HA 0.017 4.337 4.320 0.000 0.000 0.217 41 A C 2.344 179.821 177.584 -0.179 0.000 1.181 41 A CA 2.192 54.101 52.037 -0.212 0.000 0.623 41 A CB -1.050 17.765 19.000 -0.309 0.000 0.818 41 A HN 0.336 nan 8.150 nan 0.000 0.443 42 A N -0.368 122.446 122.820 -0.011 0.000 1.898 42 A HA -0.117 4.203 4.320 0.000 0.000 0.216 42 A C 2.227 179.866 177.584 0.091 0.000 1.181 42 A CA 1.430 53.542 52.037 0.125 0.000 0.620 42 A CB -0.426 18.641 19.000 0.111 0.000 0.819 42 A HN 0.535 nan 8.150 nan 0.000 0.442 43 R N -0.328 120.185 120.500 0.022 0.000 2.096 43 R HA -0.122 4.218 4.340 0.000 0.000 0.235 43 R C 1.555 177.862 176.300 0.011 0.000 1.127 43 R CA 1.494 57.606 56.100 0.020 0.000 0.968 43 R CB -0.333 29.966 30.300 -0.002 0.000 0.861 43 R HN 0.454 nan 8.270 nan 0.000 0.440 44 D N -0.061 120.308 120.400 -0.052 0.000 2.117 44 D HA -0.138 4.502 4.640 0.000 0.000 0.197 44 D C 1.621 177.909 176.300 -0.020 0.000 0.987 44 D CA 1.171 55.117 54.000 -0.089 0.000 0.829 44 D CB -0.165 40.515 40.800 -0.199 0.000 0.961 44 D HN 0.065 nan 8.370 nan 0.000 0.460 45 F N 1.011 120.986 119.950 0.041 0.000 2.171 45 F HA -0.094 4.433 4.527 0.000 0.000 0.300 45 F C 2.199 178.017 175.800 0.031 0.000 1.090 45 F CA 0.705 58.727 58.000 0.037 0.000 1.293 45 F CB -0.695 38.328 39.000 0.038 0.000 1.013 45 F HN -0.084 nan 8.300 nan 0.000 0.486 46 D N -0.163 120.363 120.400 0.211 0.000 2.178 46 D HA -0.102 4.538 4.640 0.000 0.000 0.201 46 D C 2.119 178.475 176.300 0.093 0.000 0.980 46 D CA 1.179 55.255 54.000 0.127 0.000 0.842 46 D CB -0.120 40.737 40.800 0.095 0.000 0.948 46 D HN 0.159 nan 8.370 nan 0.000 0.472 47 A N -0.397 122.473 122.820 0.082 0.000 2.169 47 A HA 0.004 4.324 4.320 0.000 0.000 0.212 47 A C 0.909 178.532 177.584 0.065 0.000 1.153 47 A CA 0.151 52.223 52.037 0.057 0.000 0.756 47 A CB -0.006 19.015 19.000 0.035 0.000 0.813 47 A HN 0.099 nan 8.150 nan 0.000 0.471 48 D N 0.386 120.845 120.400 0.099 0.000 2.339 48 D HA 0.376 5.016 4.640 0.000 0.000 0.241 48 D C 1.383 177.736 176.300 0.088 0.000 1.183 48 D CA 0.474 54.536 54.000 0.104 0.000 0.859 48 D CB 0.929 41.828 40.800 0.166 0.000 1.067 48 D HN 0.134 nan 8.370 nan 0.000 0.484 49 L N 4.547 125.808 121.223 0.063 0.000 2.187 49 L HA -0.119 4.221 4.340 0.000 0.000 0.213 49 L C 2.026 178.926 176.870 0.050 0.000 1.100 49 L CA 1.669 56.538 54.840 0.050 0.000 0.765 49 L CB -0.889 41.193 42.059 0.039 0.000 0.904 49 L HN 0.420 nan 8.230 nan 0.000 0.437 50 E N -0.239 119.995 120.200 0.057 0.000 2.427 50 E HA 0.120 4.470 4.350 0.000 0.000 0.196 50 E C 0.548 177.174 176.600 0.043 0.000 1.028 50 E CA 0.175 56.605 56.400 0.050 0.000 0.864 50 E CB 0.121 29.852 29.700 0.052 0.000 0.813 50 E HN 0.698 nan 8.360 nan 0.000 0.514 51 I N 0.374 120.976 120.570 0.053 0.000 2.353 51 I HA 0.191 4.362 4.170 0.000 0.000 0.293 51 I C 1.393 177.519 176.117 0.015 0.000 0.992 51 I CA -0.067 61.245 61.300 0.021 0.000 1.268 51 I CB 1.456 39.483 38.000 0.045 0.000 1.387 51 I HN -0.093 nan 8.210 nan 0.000 0.478 52 G N 4.403 113.197 108.800 -0.010 0.000 2.848 52 G HA2 0.534 4.494 3.960 0.000 0.000 0.213 52 G HA3 0.534 4.494 3.960 0.000 0.000 0.213 52 G C 0.311 175.202 174.900 -0.015 0.000 1.101 52 G CA 0.418 45.516 45.100 -0.004 0.000 0.778 52 G HN 0.714 nan 8.290 nan 0.000 0.536 53 A N -0.417 122.378 122.820 -0.042 0.000 2.604 53 A HA 0.734 5.054 4.320 0.000 0.000 0.295 53 A C -1.785 175.737 177.584 -0.103 0.000 1.067 53 A CA -0.546 51.464 52.037 -0.045 0.000 0.683 53 A CB 1.046 20.027 19.000 -0.033 0.000 1.281 53 A HN 0.109 nan 8.150 nan 0.000 0.407 54 I N 0.876 121.404 120.570 -0.071 0.000 2.569 54 I HA 0.565 4.735 4.170 0.000 0.000 0.296 54 I C -0.797 175.297 176.117 -0.038 0.000 1.028 54 I CA -1.067 60.170 61.300 -0.104 0.000 1.082 54 I CB 2.183 40.187 38.000 0.007 0.000 1.264 54 I HN 0.349 nan 8.210 nan 0.000 0.429 55 V N 6.383 126.270 119.914 -0.045 0.000 2.495 55 V HA 0.437 4.557 4.120 0.000 0.000 0.298 55 V C -0.276 175.863 176.094 0.075 0.000 1.031 55 V CA -0.708 61.605 62.300 0.022 0.000 0.871 55 V CB 2.069 33.895 31.823 0.006 0.000 0.988 55 V HN 0.376 nan 8.190 nan 0.000 0.432 56 V N 3.928 123.925 119.914 0.138 0.000 2.417 56 V HA 0.715 4.835 4.120 0.000 0.000 0.291 56 V C 0.092 176.356 176.094 0.283 0.000 1.024 56 V CA -0.069 62.341 62.300 0.182 0.000 0.861 56 V CB 1.813 33.767 31.823 0.218 0.000 0.985 56 V HN 0.978 nan 8.190 nan 0.000 0.436 57 T N 2.820 117.485 114.554 0.185 0.000 2.841 57 T HA 0.763 5.113 4.350 0.000 0.000 0.296 57 T C 0.255 174.981 174.700 0.043 0.000 1.166 57 T CA 0.369 62.615 62.100 0.243 0.000 1.007 57 T CB 1.941 70.910 68.868 0.167 0.000 1.253 57 T HN 0.841 nan 8.240 nan 0.000 0.511 58 G N 1.119 109.971 108.800 0.087 0.000 3.310 58 G HA2 0.637 4.597 3.960 0.000 0.000 0.176 58 G HA3 0.637 4.597 3.960 0.000 0.000 0.176 58 G C 0.111 175.030 174.900 0.031 0.000 1.307 58 G CA 0.185 45.269 45.100 -0.027 0.000 0.935 58 G HN 1.073 nan 8.290 nan 0.000 0.628 59 S N -1.339 114.379 115.700 0.029 0.000 2.758 59 S HA 0.369 4.839 4.470 0.000 0.000 0.292 59 S C 0.831 175.448 174.600 0.028 0.000 1.131 59 S CA -0.074 58.143 58.200 0.027 0.000 0.997 59 S CB 2.023 65.234 63.200 0.019 0.000 1.111 59 S HN 0.519 nan 8.310 nan 0.000 0.552 60 E N -0.018 120.189 120.200 0.013 0.000 2.204 60 E HA -0.154 4.196 4.350 0.000 0.000 0.195 60 E C 2.119 178.701 176.600 -0.030 0.000 0.990 60 E CA 0.827 57.223 56.400 -0.007 0.000 0.821 60 E CB -0.057 29.637 29.700 -0.009 0.000 0.750 60 E HN 0.610 nan 8.360 nan 0.000 0.477 61 R N -0.216 120.277 120.500 -0.012 0.000 2.140 61 R HA 0.130 4.470 4.340 0.000 0.000 0.213 61 R C -0.291 176.009 176.300 -0.001 0.000 1.059 61 R CA 0.867 56.956 56.100 -0.019 0.000 1.000 61 R CB 0.508 30.828 30.300 0.034 0.000 0.910 61 R HN 0.005 nan 8.270 nan 0.000 0.455 62 A N -0.315 122.535 122.820 0.050 0.000 2.465 62 A HA 0.271 4.591 4.320 0.000 0.000 0.292 62 A C -0.581 177.065 177.584 0.103 0.000 1.041 62 A CA -0.743 51.358 52.037 0.108 0.000 0.718 62 A CB 0.524 19.620 19.000 0.159 0.000 1.266 62 A HN 0.256 nan 8.150 nan 0.000 0.403 63 F N 2.940 122.864 119.950 -0.043 0.000 2.039 63 F HA 0.384 4.911 4.527 0.000 0.000 0.294 63 F C 0.979 176.764 175.800 -0.025 0.000 1.130 63 F CA 1.899 59.873 58.000 -0.044 0.000 1.189 63 F CB 0.188 39.138 39.000 -0.084 0.000 0.983 63 F HN 0.987 nan 8.300 nan 0.000 0.471 64 A N -0.633 122.212 122.820 0.041 0.000 2.511 64 A HA 0.655 4.975 4.320 0.000 0.000 0.292 64 A C -1.014 176.585 177.584 0.026 0.000 1.045 64 A CA -0.180 51.821 52.037 -0.060 0.000 0.870 64 A CB -0.025 18.855 19.000 -0.201 0.000 1.361 64 A HN 0.652 nan 8.150 nan 0.000 0.396 65 A N 2.123 124.949 122.820 0.010 0.000 2.923 65 A HA 0.688 5.009 4.320 0.000 0.000 0.306 65 A C 1.069 178.625 177.584 -0.047 0.000 1.542 65 A CA 0.719 52.743 52.037 -0.021 0.000 1.225 65 A CB -0.997 17.957 19.000 -0.076 0.000 1.147 65 A HN 2.868 nan 8.150 nan 0.000 0.542 66 G N 0.298 109.074 108.800 -0.039 0.000 2.707 66 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 66 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 66 G C 0.108 174.982 174.900 -0.044 0.000 1.315 66 G CA -0.352 44.722 45.100 -0.044 0.000 0.832 66 G HN 2.001 nan 8.290 nan 0.000 0.573 67 A N -0.033 122.765 122.820 -0.035 0.000 2.366 67 A HA 0.557 4.878 4.320 0.000 0.000 0.249 67 A C 0.653 178.236 177.584 -0.001 0.000 1.084 67 A CA 0.584 52.616 52.037 -0.008 0.000 0.794 67 A CB 0.450 19.452 19.000 0.004 0.000 1.034 67 A HN 0.998 nan 8.150 nan 0.000 0.491 68 D N 1.412 121.822 120.400 0.017 0.000 2.346 68 D HA 0.069 4.709 4.640 0.000 0.000 0.260 68 D C 0.734 177.036 176.300 0.003 0.000 1.252 68 D CA -0.278 53.727 54.000 0.009 0.000 0.895 68 D CB 0.336 41.148 40.800 0.019 0.000 1.097 68 D HN 0.290 nan 8.370 nan 0.000 0.489 69 I N 3.808 124.374 120.570 -0.007 0.000 2.500 69 I HA -0.149 4.021 4.170 0.000 0.000 0.252 69 I C 2.457 178.570 176.117 -0.008 0.000 1.142 69 I CA 0.514 61.808 61.300 -0.010 0.000 1.451 69 I CB -1.395 36.595 38.000 -0.017 0.000 1.093 69 I HN 0.435 nan 8.210 nan 0.000 0.430 70 A N 0.400 123.216 122.820 -0.007 0.000 1.940 70 A HA -0.243 4.077 4.320 0.000 0.000 0.219 70 A C 2.352 179.933 177.584 -0.004 0.000 1.176 70 A CA 1.855 53.889 52.037 -0.006 0.000 0.631 70 A CB -0.596 18.400 19.000 -0.005 0.000 0.814 70 A HN 0.470 nan 8.150 nan 0.000 0.446 71 E N -1.063 119.137 120.200 -0.001 0.000 2.158 71 E HA -0.043 4.307 4.350 0.000 0.000 0.191 71 E C 2.018 178.616 176.600 -0.002 0.000 0.982 71 E CA 0.802 57.203 56.400 0.001 0.000 0.823 71 E CB -0.110 29.595 29.700 0.008 0.000 0.766 71 E HN 0.644 nan 8.360 nan 0.000 0.468 72 M N -0.165 119.434 119.600 -0.002 0.000 2.349 72 M HA -0.082 4.399 4.480 0.000 0.000 0.266 72 M C 2.343 178.636 176.300 -0.012 0.000 1.076 72 M CA 0.402 55.699 55.300 -0.005 0.000 1.126 72 M CB 0.152 32.750 32.600 -0.003 0.000 1.392 72 M HN 0.109 nan 8.290 nan 0.000 0.440 73 V N 0.955 120.862 119.914 -0.011 0.000 2.392 73 V HA -0.245 3.876 4.120 0.000 0.000 0.249 73 V C 2.164 178.249 176.094 -0.015 0.000 1.059 73 V CA 2.618 64.911 62.300 -0.012 0.000 1.051 73 V CB -0.547 31.270 31.823 -0.010 0.000 0.658 73 V HN 0.660 nan 8.190 nan 0.000 0.455 74 T N -2.290 112.254 114.554 -0.017 0.000 3.107 74 T HA 0.278 4.628 4.350 0.000 0.000 0.249 74 T C 0.623 175.302 174.700 -0.035 0.000 1.096 74 T CA -0.208 61.880 62.100 -0.020 0.000 1.012 74 T CB -0.424 68.436 68.868 -0.015 0.000 0.977 74 T HN 0.344 nan 8.240 nan 0.000 0.527 75 L N 3.240 124.439 121.223 -0.041 0.000 2.483 75 L HA 0.313 4.653 4.340 0.000 0.000 0.276 75 L C 0.978 177.791 176.870 -0.095 0.000 1.213 75 L CA -0.208 54.591 54.840 -0.067 0.000 0.843 75 L CB 0.458 42.486 42.059 -0.051 0.000 1.107 75 L HN 0.364 nan 8.230 nan 0.000 0.487 76 T N -1.068 113.378 114.554 -0.179 0.000 2.942 76 T HA 0.412 4.762 4.350 0.000 0.000 0.289 76 T C -2.119 172.438 174.700 -0.239 0.000 1.044 76 T CA -1.964 59.992 62.100 -0.240 0.000 1.023 76 T CB 1.909 70.480 68.868 -0.494 0.000 1.123 76 T HN 0.254 nan 8.240 nan 0.000 0.512 77 P HA -0.163 nan 4.420 nan 0.000 0.215 77 P C 1.640 178.913 177.300 -0.045 0.000 1.153 77 P CA 1.328 64.398 63.100 -0.050 0.000 0.853 77 P CB -0.202 31.514 31.700 0.027 0.000 0.788 78 H N -0.570 118.503 119.070 0.005 0.000 2.389 78 H HA -0.013 4.543 4.556 0.000 0.000 0.299 78 H C 1.665 176.996 175.328 0.005 0.000 1.081 78 H CA 1.089 57.140 56.048 0.004 0.000 1.345 78 H CB -0.978 28.786 29.762 0.003 0.000 1.393 78 H HN 0.208 nan 8.280 nan 0.000 0.520 79 Q N 0.838 120.423 119.800 -0.358 0.000 2.119 79 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 79 Q C 2.699 178.653 176.000 -0.077 0.000 0.972 79 Q CA 1.251 56.961 55.803 -0.155 0.000 0.847 79 Q CB -0.035 28.583 28.738 -0.200 0.000 0.903 79 Q HN 0.585 nan 8.270 nan 0.000 0.433 80 A N 1.298 124.065 122.820 -0.089 0.000 1.902 80 A HA -0.233 4.087 4.320 0.000 0.000 0.217 80 A C 2.020 179.598 177.584 -0.010 0.000 1.181 80 A CA 1.632 53.646 52.037 -0.038 0.000 0.623 80 A CB -0.496 18.483 19.000 -0.035 0.000 0.818 80 A HN 0.250 nan 8.150 nan 0.000 0.443 81 R N -0.157 120.343 120.500 0.000 0.000 2.066 81 R HA -0.130 4.210 4.340 0.000 0.000 0.232 81 R C 1.984 178.298 176.300 0.022 0.000 1.131 81 R CA 1.692 57.803 56.100 0.018 0.000 0.955 81 R CB -0.318 30.001 30.300 0.032 0.000 0.851 81 R HN 0.632 nan 8.270 nan 0.000 0.432 82 E N -0.049 120.170 120.200 0.031 0.000 2.160 82 E HA -0.180 4.170 4.350 0.000 0.000 0.195 82 E C 1.824 178.434 176.600 0.016 0.000 0.991 82 E CA 1.221 57.639 56.400 0.031 0.000 0.810 82 E CB 0.060 29.790 29.700 0.051 0.000 0.742 82 E HN 0.335 nan 8.360 nan 0.000 0.466 83 R N 0.660 121.165 120.500 0.007 0.000 2.310 83 R HA 0.113 4.453 4.340 0.000 0.000 0.202 83 R C -0.122 176.177 176.300 -0.001 0.000 0.933 83 R CA -0.024 56.076 56.100 -0.000 0.000 1.054 83 R CB 0.065 30.361 30.300 -0.007 0.000 0.985 83 R HN 0.081 nan 8.270 nan 0.000 0.489 84 N N 1.208 119.911 118.700 0.005 0.000 2.725 84 N HA -0.205 4.535 4.740 0.000 0.000 0.251 84 N C -0.712 174.805 175.510 0.011 0.000 1.031 84 N CA 0.481 53.536 53.050 0.008 0.000 0.720 84 N CB -1.029 37.460 38.487 0.004 0.000 0.930 84 N HN 0.167 nan 8.380 nan 0.000 0.543 85 L N 0.702 121.935 121.223 0.015 0.000 2.540 85 L HA -0.011 4.329 4.340 0.000 0.000 0.276 85 L C 1.518 178.423 176.870 0.059 0.000 1.212 85 L CA 0.806 55.663 54.840 0.028 0.000 0.893 85 L CB 0.120 42.194 42.059 0.026 0.000 1.138 85 L HN 0.413 nan 8.230 nan 0.000 0.491 86 L N 2.137 123.415 121.223 0.091 0.000 4.892 86 L HA -0.306 4.034 4.340 0.000 0.000 0.403 86 L C 1.517 178.469 176.870 0.138 0.000 0.913 86 L CA 0.628 55.588 54.840 0.199 0.000 1.653 86 L CB -2.014 40.172 42.059 0.212 0.000 1.780 86 L HN 0.744 nan 8.230 nan 0.000 0.597 87 S N 0.153 115.880 115.700 0.045 0.000 2.423 87 S HA -0.031 4.439 4.470 0.000 0.000 0.231 87 S C 1.916 176.505 174.600 -0.019 0.000 1.014 87 S CA 1.483 59.695 58.200 0.021 0.000 0.965 87 S CB -0.056 63.144 63.200 -0.001 0.000 0.785 87 S HN 0.718 nan 8.310 nan 0.000 0.495 88 G N -0.062 108.670 108.800 -0.114 0.000 2.402 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 88 G C 1.048 175.830 174.900 -0.196 0.000 1.162 88 G CA 0.449 45.409 45.100 -0.232 0.000 0.777 88 G HN 0.597 nan 8.290 nan 0.000 0.539 89 W N 1.215 122.512 121.300 -0.004 0.000 2.363 89 W HA 0.029 4.689 4.660 0.000 0.000 0.296 89 W C 2.311 178.832 176.519 0.003 0.000 1.212 89 W CA 0.446 57.791 57.345 -0.000 0.000 1.260 89 W CB 0.010 29.471 29.460 0.001 0.000 1.131 89 W HN 0.103 nan 8.180 nan 0.000 0.530 90 D N -0.084 120.441 120.400 0.208 0.000 2.123 90 D HA -0.160 4.480 4.640 0.000 0.000 0.196 90 D C 2.105 178.454 176.300 0.082 0.000 0.992 90 D CA 1.716 55.787 54.000 0.119 0.000 0.833 90 D CB -0.816 40.031 40.800 0.078 0.000 0.954 90 D HN 0.012 nan 8.370 nan 0.000 0.455 91 S N 0.474 116.204 115.700 0.050 0.000 2.419 91 S HA -0.120 4.350 4.470 0.000 0.000 0.233 91 S C 1.797 176.424 174.600 0.044 0.000 1.016 91 S CA 0.172 58.388 58.200 0.027 0.000 0.974 91 S CB -0.168 63.026 63.200 -0.011 0.000 0.786 91 S HN 0.159 nan 8.310 nan 0.000 0.492 92 L N 2.380 123.648 121.223 0.075 0.000 2.191 92 L HA -0.080 4.260 4.340 0.000 0.000 0.212 92 L C 2.430 179.360 176.870 0.100 0.000 1.103 92 L CA 1.875 56.776 54.840 0.103 0.000 0.769 92 L CB -1.236 40.939 42.059 0.194 0.000 0.908 92 L HN 0.470 nan 8.230 nan 0.000 0.438 93 T N -4.290 110.320 114.554 0.092 0.000 3.072 93 T HA -0.100 4.250 4.350 0.000 0.000 0.266 93 T C 1.506 176.241 174.700 0.059 0.000 1.127 93 T CA 0.627 62.770 62.100 0.073 0.000 1.107 93 T CB -0.273 68.631 68.868 0.060 0.000 0.910 93 T HN 0.378 nan 8.240 nan 0.000 0.513 94 Q N 0.743 120.575 119.800 0.054 0.000 2.392 94 Q HA 0.290 4.630 4.340 0.000 0.000 0.203 94 Q C 0.561 176.590 176.000 0.048 0.000 0.917 94 Q CA -0.006 55.825 55.803 0.046 0.000 0.939 94 Q CB 0.047 28.807 28.738 0.037 0.000 1.063 94 Q HN 0.439 nan 8.270 nan 0.000 0.516 95 V N 2.890 122.838 119.914 0.056 0.000 2.585 95 V HA -0.043 4.078 4.120 0.000 0.000 0.296 95 V C 1.476 177.604 176.094 0.058 0.000 1.035 95 V CA 0.256 62.593 62.300 0.061 0.000 1.084 95 V CB 0.809 32.678 31.823 0.076 0.000 0.953 95 V HN 0.193 nan 8.190 nan 0.000 0.483 96 R N 2.793 123.325 120.500 0.053 0.000 2.100 96 R HA 0.115 4.455 4.340 0.000 0.000 0.220 96 R C 0.696 177.021 176.300 0.042 0.000 1.091 96 R CA 0.470 56.598 56.100 0.046 0.000 0.986 96 R CB -0.128 30.197 30.300 0.041 0.000 0.888 96 R HN 0.562 nan 8.270 nan 0.000 0.444 97 K N 1.545 121.973 120.400 0.046 0.000 2.219 97 K HA 0.164 4.484 4.320 0.000 0.000 0.258 97 K C -2.361 174.262 176.600 0.037 0.000 1.008 97 K CA -1.625 54.684 56.287 0.037 0.000 0.928 97 K CB 0.096 32.620 32.500 0.041 0.000 0.983 97 K HN -0.128 nan 8.250 nan 0.000 0.484 98 P HA 0.087 nan 4.420 nan 0.000 0.271 98 P C -0.793 176.526 177.300 0.031 0.000 1.218 98 P CA 0.225 63.341 63.100 0.026 0.000 0.780 98 P CB 0.483 32.191 31.700 0.013 0.000 0.901 99 I N 2.170 122.765 120.570 0.042 0.000 2.389 99 I HA 0.281 4.451 4.170 0.000 0.000 0.288 99 I C -0.547 175.598 176.117 0.048 0.000 0.999 99 I CA -1.004 60.328 61.300 0.054 0.000 1.129 99 I CB 1.959 40.009 38.000 0.083 0.000 1.288 99 I HN -0.066 nan 8.210 nan 0.000 0.444 100 V N 5.659 125.599 119.914 0.043 0.000 2.347 100 V HA 0.497 4.617 4.120 0.000 0.000 0.280 100 V C 0.529 176.660 176.094 0.062 0.000 1.021 100 V CA -0.615 61.706 62.300 0.035 0.000 0.847 100 V CB 1.419 33.253 31.823 0.018 0.000 0.990 100 V HN 0.830 nan 8.190 nan 0.000 0.444 101 A N 4.390 127.240 122.820 0.050 0.000 2.362 101 A HA 0.751 5.071 4.320 0.000 0.000 0.276 101 A C 0.470 178.047 177.584 -0.012 0.000 1.153 101 A CA -0.034 52.037 52.037 0.057 0.000 0.813 101 A CB 0.474 19.448 19.000 -0.044 0.000 1.081 101 A HN 1.279 nan 8.150 nan 0.000 0.507 102 A N 3.248 126.106 122.820 0.063 0.000 2.316 102 A HA 0.573 4.893 4.320 0.000 0.000 0.324 102 A C -0.534 177.051 177.584 0.001 0.000 1.375 102 A CA -0.377 51.676 52.037 0.026 0.000 0.882 102 A CB 0.332 19.373 19.000 0.069 0.000 1.152 102 A HN 0.870 nan 8.150 nan 0.000 0.512 103 V N 2.631 122.452 119.914 -0.155 0.000 2.328 103 V HA 0.634 4.754 4.120 0.000 0.000 0.278 103 V C 0.520 176.539 176.094 -0.125 0.000 1.021 103 V CA -0.121 62.006 62.300 -0.288 0.000 0.838 103 V CB 0.980 32.497 31.823 -0.511 0.000 0.999 103 V HN 1.038 nan 8.190 nan 0.000 0.447 104 A N 3.981 126.779 122.820 -0.037 0.000 2.340 104 A HA 0.952 5.272 4.320 0.000 0.000 0.331 104 A C 0.741 178.254 177.584 -0.117 0.000 1.140 104 A CA 0.207 52.201 52.037 -0.070 0.000 0.801 104 A CB 1.168 20.153 19.000 -0.024 0.000 1.234 104 A HN 1.825 nan 8.150 nan 0.000 0.469 105 G N 0.166 108.840 108.800 -0.210 0.000 2.566 105 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 105 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 105 G C -0.277 174.402 174.900 -0.369 0.000 1.225 105 G CA 0.555 45.443 45.100 -0.353 0.000 0.966 105 G HN 1.164 nan 8.290 nan 0.000 0.560 106 Y N 1.336 121.578 120.300 -0.095 0.000 2.465 106 Y HA 0.460 5.010 4.550 0.000 0.000 0.331 106 Y C 1.048 176.884 175.900 -0.107 0.000 1.102 106 Y CA 0.320 58.350 58.100 -0.117 0.000 1.358 106 Y CB 1.063 39.485 38.460 -0.064 0.000 1.213 106 Y HN 0.993 nan 8.280 nan 0.000 0.525 107 A N 6.354 129.131 122.820 -0.071 0.000 2.709 107 A HA 0.657 4.977 4.320 0.000 0.000 0.332 107 A C -1.042 176.545 177.584 0.005 0.000 1.241 107 A CA -0.561 51.453 52.037 -0.037 0.000 0.782 107 A CB -0.278 18.529 19.000 -0.322 0.000 1.109 107 A HN 0.754 nan 8.150 nan 0.000 0.472 108 L N 1.681 122.933 121.223 0.049 0.000 2.346 108 L HA 0.752 5.092 4.340 0.000 0.000 0.274 108 L C 1.228 178.102 176.870 0.007 0.000 1.007 108 L CA -0.050 54.806 54.840 0.027 0.000 0.818 108 L CB 1.747 43.799 42.059 -0.011 0.000 1.284 108 L HN 0.982 nan 8.230 nan 0.000 0.424 109 G N 2.079 110.881 108.800 0.004 0.000 2.591 109 G HA2 -0.332 3.628 3.960 0.000 0.000 0.298 109 G HA3 -0.332 3.628 3.960 0.000 0.000 0.298 109 G C 0.888 175.765 174.900 -0.039 0.000 1.195 109 G CA 0.359 45.447 45.100 -0.019 0.000 0.989 109 G HN 0.988 nan 8.290 nan 0.000 0.551 110 G N 0.450 109.207 108.800 -0.072 0.000 2.485 110 G HA2 0.173 4.133 3.960 0.000 0.000 0.221 110 G HA3 0.173 4.133 3.960 0.000 0.000 0.221 110 G C 1.842 176.639 174.900 -0.171 0.000 1.115 110 G CA 2.084 47.094 45.100 -0.150 0.000 0.751 110 G HN 1.793 nan 8.290 nan 0.000 0.567 111 G N -0.215 108.540 108.800 -0.074 0.000 2.408 111 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 111 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 111 G C 1.932 176.927 174.900 0.159 0.000 1.150 111 G CA 1.251 46.371 45.100 0.034 0.000 0.776 111 G HN 0.488 nan 8.290 nan 0.000 0.542 112 C N 0.529 119.889 119.300 0.100 0.000 2.446 112 C HA 0.038 4.498 4.460 0.000 0.000 0.277 112 C C 2.768 177.803 174.990 0.074 0.000 1.275 112 C CA 1.490 60.600 59.018 0.153 0.000 1.727 112 C CB -0.857 26.973 27.740 0.150 0.000 2.010 112 C HN 0.610 nan 8.230 nan 0.000 0.486 113 E N 0.066 120.259 120.200 -0.011 0.000 2.110 113 E HA -0.226 4.125 4.350 0.000 0.000 0.193 113 E C 1.943 178.488 176.600 -0.092 0.000 0.988 113 E CA 1.337 57.695 56.400 -0.070 0.000 0.804 113 E CB -0.316 29.315 29.700 -0.115 0.000 0.745 113 E HN 0.599 nan 8.360 nan 0.000 0.458 114 L N 1.054 122.198 121.223 -0.131 0.000 2.012 114 L HA -0.154 4.187 4.340 0.000 0.000 0.210 114 L C 2.191 179.122 176.870 0.102 0.000 1.073 114 L CA 2.117 56.891 54.840 -0.110 0.000 0.748 114 L CB -0.736 41.191 42.059 -0.221 0.000 0.891 114 L HN 0.049 nan 8.230 nan 0.000 0.431 115 A N -0.659 122.262 122.820 0.168 0.000 1.908 115 A HA -0.246 4.075 4.320 0.000 0.000 0.218 115 A C 2.280 179.859 177.584 -0.007 0.000 1.181 115 A CA 2.246 54.297 52.037 0.023 0.000 0.627 115 A CB -0.598 18.360 19.000 -0.070 0.000 0.818 115 A HN 0.561 nan 8.150 nan 0.000 0.445 116 M N -0.453 119.135 119.600 -0.021 0.000 2.296 116 M HA -0.078 4.402 4.480 0.000 0.000 0.265 116 M C 1.988 178.252 176.300 -0.060 0.000 1.064 116 M CA 1.249 56.509 55.300 -0.067 0.000 1.109 116 M CB -0.424 32.123 32.600 -0.087 0.000 1.396 116 M HN 0.589 nan 8.290 nan 0.000 0.430 117 L N -1.924 119.282 121.223 -0.029 0.000 2.313 117 L HA 0.143 4.483 4.340 0.000 0.000 0.214 117 L C 1.075 177.960 176.870 0.025 0.000 1.119 117 L CA 0.224 55.059 54.840 -0.008 0.000 0.809 117 L CB -1.237 40.831 42.059 0.015 0.000 0.933 117 L HN 0.076 nan 8.230 nan 0.000 0.449 118 C N 1.285 120.608 119.300 0.039 0.000 2.705 118 C HA 0.067 4.527 4.460 0.000 0.000 0.348 118 C C 1.870 176.876 174.990 0.026 0.000 1.386 118 C CA -0.159 58.890 59.018 0.052 0.000 2.361 118 C CB 0.414 28.197 27.740 0.072 0.000 2.486 118 C HN 0.546 nan 8.230 nan 0.000 0.728 119 D N -0.234 120.186 120.400 0.033 0.000 2.197 119 D HA 0.104 4.744 4.640 0.000 0.000 0.212 119 D C 0.073 176.381 176.300 0.013 0.000 0.963 119 D CA 1.173 55.189 54.000 0.028 0.000 0.864 119 D CB -0.004 40.817 40.800 0.035 0.000 1.009 119 D HN 0.230 nan 8.370 nan 0.000 0.479 120 L N 0.346 121.573 121.223 0.007 0.000 2.330 120 L HA 0.379 4.719 4.340 0.000 0.000 0.271 120 L C -0.448 176.408 176.870 -0.023 0.000 1.013 120 L CA -0.779 54.056 54.840 -0.009 0.000 0.816 120 L CB 2.513 44.570 42.059 -0.004 0.000 1.287 120 L HN -0.297 nan 8.230 nan 0.000 0.435 121 V N 3.529 123.416 119.914 -0.045 0.000 2.443 121 V HA 0.456 4.577 4.120 0.000 0.000 0.293 121 V C -0.515 175.552 176.094 -0.044 0.000 1.021 121 V CA -0.536 61.727 62.300 -0.062 0.000 0.848 121 V CB 1.687 33.448 31.823 -0.104 0.000 0.998 121 V HN 0.383 nan 8.190 nan 0.000 0.424 122 I N 4.260 124.811 120.570 -0.031 0.000 2.321 122 I HA 0.673 4.843 4.170 0.000 0.000 0.291 122 I C 0.485 176.599 176.117 -0.005 0.000 0.998 122 I CA -0.355 60.936 61.300 -0.015 0.000 1.227 122 I CB 1.436 39.431 38.000 -0.008 0.000 1.368 122 I HN 0.691 nan 8.210 nan 0.000 0.466 123 A N 5.420 128.254 122.820 0.023 0.000 2.318 123 A HA 0.828 5.148 4.320 0.000 0.000 0.324 123 A C 0.254 177.851 177.584 0.021 0.000 1.170 123 A CA -0.576 51.496 52.037 0.058 0.000 0.810 123 A CB 1.084 20.199 19.000 0.192 0.000 1.198 123 A HN 0.822 nan 8.150 nan 0.000 0.484 124 A N 1.826 124.641 122.820 -0.008 0.000 2.425 124 A HA 0.387 4.707 4.320 0.000 0.000 0.242 124 A C 1.030 178.606 177.584 -0.014 0.000 1.077 124 A CA 0.315 52.341 52.037 -0.019 0.000 0.781 124 A CB 0.085 19.061 19.000 -0.040 0.000 1.020 124 A HN 0.965 nan 8.150 nan 0.000 0.494 125 D N 0.622 121.013 120.400 -0.015 0.000 2.311 125 D HA -0.176 4.464 4.640 0.000 0.000 0.212 125 D C 1.396 177.676 176.300 -0.033 0.000 0.972 125 D CA 1.808 55.801 54.000 -0.013 0.000 0.887 125 D CB -1.032 39.760 40.800 -0.012 0.000 0.915 125 D HN 0.582 nan 8.370 nan 0.000 0.497 126 T N -3.088 111.429 114.554 -0.062 0.000 3.113 126 T HA 0.361 4.712 4.350 0.000 0.000 0.256 126 T C 1.055 175.655 174.700 -0.168 0.000 1.131 126 T CA 0.018 62.053 62.100 -0.110 0.000 1.074 126 T CB -0.346 68.447 68.868 -0.126 0.000 0.944 126 T HN 0.311 nan 8.240 nan 0.000 0.516 127 A N 2.228 124.959 122.820 -0.148 0.000 2.498 127 A HA 0.552 4.872 4.320 0.000 0.000 0.239 127 A C 0.267 177.692 177.584 -0.264 0.000 1.068 127 A CA -0.407 51.465 52.037 -0.275 0.000 0.766 127 A CB 0.211 19.052 19.000 -0.264 0.000 1.003 127 A HN 0.374 nan 8.150 nan 0.000 0.497 128 R N 1.243 121.498 120.500 -0.408 0.000 2.532 128 R HA 0.468 4.809 4.340 0.000 0.000 0.297 128 R C -1.925 174.175 176.300 -0.333 0.000 0.984 128 R CA -0.206 55.772 56.100 -0.203 0.000 0.884 128 R CB 1.188 31.453 30.300 -0.058 0.000 1.182 128 R HN 0.615 nan 8.270 nan 0.000 0.442 129 F N 0.462 120.419 119.950 0.012 0.000 2.467 129 F HA 0.714 5.241 4.527 0.000 0.000 0.336 129 F C 0.920 176.726 175.800 0.011 0.000 1.123 129 F CA -0.482 57.519 58.000 0.002 0.000 0.964 129 F CB 2.507 41.487 39.000 -0.034 0.000 1.136 129 F HN 0.593 nan 8.300 nan 0.000 0.447 130 G N 1.792 110.691 108.800 0.164 0.000 2.684 130 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 130 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 130 G C -1.807 173.131 174.900 0.063 0.000 1.425 130 G CA -0.720 44.439 45.100 0.097 0.000 0.822 130 G HN 0.280 nan 8.290 nan 0.000 0.482 131 Q N 0.741 120.563 119.800 0.036 0.000 2.907 131 Q HA 0.251 4.591 4.340 0.000 0.000 0.262 131 Q C -2.245 173.756 176.000 0.003 0.000 0.997 131 Q CA -1.522 54.289 55.803 0.014 0.000 0.797 131 Q CB 2.588 31.330 28.738 0.007 0.000 1.228 131 Q HN 0.447 nan 8.270 nan 0.000 0.466 132 P HA 0.096 nan 4.420 nan 0.000 0.253 132 P C 0.380 177.671 177.300 -0.015 0.000 1.459 132 P CA 0.071 63.165 63.100 -0.011 0.000 0.908 132 P CB 0.627 32.315 31.700 -0.020 0.000 1.470 133 E N 0.465 120.657 120.200 -0.014 0.000 2.147 133 E HA -0.190 4.160 4.350 0.000 0.000 0.199 133 E C 1.806 178.399 176.600 -0.012 0.000 1.005 133 E CA 1.067 57.458 56.400 -0.014 0.000 0.810 133 E CB -0.905 28.787 29.700 -0.013 0.000 0.736 133 E HN 0.292 nan 8.360 nan 0.000 0.460 134 I N 0.805 121.369 120.570 -0.010 0.000 2.454 134 I HA -0.270 3.901 4.170 0.000 0.000 0.254 134 I C 1.966 178.077 176.117 -0.009 0.000 1.156 134 I CA 1.737 63.032 61.300 -0.008 0.000 1.433 134 I CB -0.206 37.790 38.000 -0.006 0.000 1.082 134 I HN 0.278 nan 8.210 nan 0.000 0.432 135 T N -1.361 113.186 114.554 -0.012 0.000 3.007 135 T HA -0.068 4.283 4.350 0.000 0.000 0.270 135 T C 1.481 176.172 174.700 -0.015 0.000 1.107 135 T CA 0.776 62.868 62.100 -0.013 0.000 1.118 135 T CB -0.392 68.466 68.868 -0.017 0.000 0.889 135 T HN 0.417 nan 8.240 nan 0.000 0.506 136 L N 0.299 121.513 121.223 -0.015 0.000 2.640 136 L HA 0.452 4.792 4.340 0.000 0.000 0.230 136 L C 1.854 178.718 176.870 -0.011 0.000 1.123 136 L CA 0.182 55.013 54.840 -0.015 0.000 0.900 136 L CB -0.225 41.824 42.059 -0.017 0.000 1.146 136 L HN 0.521 nan 8.230 nan 0.000 0.484 137 G N 1.623 110.417 108.800 -0.010 0.000 2.136 137 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 137 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 137 G C 0.169 175.065 174.900 -0.007 0.000 0.989 137 G CA 0.690 45.786 45.100 -0.007 0.000 0.682 137 G HN 0.479 nan 8.290 nan 0.000 0.522 138 I N -2.744 117.822 120.570 -0.008 0.000 3.516 138 I HA 0.956 5.126 4.170 0.000 0.000 0.297 138 I C 0.151 176.264 176.117 -0.007 0.000 1.139 138 I CA -1.808 59.488 61.300 -0.007 0.000 1.020 138 I CB 1.760 39.755 38.000 -0.008 0.000 1.341 138 I HN 0.315 nan 8.210 nan 0.000 0.490 139 L N -1.570 119.649 121.223 -0.007 0.000 2.303 139 L HA 0.846 5.186 4.340 0.000 0.000 0.256 139 L C -2.849 174.015 176.870 -0.009 0.000 1.034 139 L CA -2.038 52.798 54.840 -0.008 0.000 0.832 139 L CB 1.563 43.618 42.059 -0.006 0.000 1.403 139 L HN 0.288 nan 8.230 nan 0.000 0.419 140 P HA 0.208 nan 4.420 nan 0.000 0.268 140 P C 0.072 177.364 177.300 -0.013 0.000 1.205 140 P CA 0.074 63.164 63.100 -0.016 0.000 0.771 140 P CB 0.947 32.635 31.700 -0.020 0.000 0.858 141 G N 1.289 110.082 108.800 -0.011 0.000 3.274 141 G HA2 0.148 4.108 3.960 0.000 0.000 0.250 141 G HA3 0.148 4.108 3.960 0.000 0.000 0.250 141 G C 0.092 174.993 174.900 0.002 0.000 1.024 141 G CA 0.136 45.236 45.100 -0.001 0.000 0.840 141 G HN 0.459 nan 8.290 nan 0.000 0.522 142 L N 0.483 121.695 121.223 -0.019 0.000 3.288 142 L HA 0.543 4.884 4.340 0.000 0.000 0.293 142 L C 1.190 178.035 176.870 -0.043 0.000 1.294 142 L CA 0.260 55.085 54.840 -0.025 0.000 1.006 142 L CB 0.222 42.238 42.059 -0.072 0.000 1.407 142 L HN 0.299 nan 8.230 nan 0.000 0.592 143 G N -1.295 107.482 108.800 -0.038 0.000 2.176 143 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 143 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 143 G C 1.011 175.877 174.900 -0.058 0.000 0.986 143 G CA 0.139 45.206 45.100 -0.055 0.000 0.643 143 G HN 0.689 nan 8.290 nan 0.000 0.522 144 G N 0.225 108.997 108.800 -0.045 0.000 2.498 144 G HA2 0.128 4.088 3.960 0.000 0.000 0.219 144 G HA3 0.128 4.088 3.960 0.000 0.000 0.219 144 G C 1.662 176.542 174.900 -0.035 0.000 1.119 144 G CA 2.338 47.416 45.100 -0.037 0.000 0.766 144 G HN 1.530 nan 8.290 nan 0.000 0.552 145 T N -4.064 110.470 114.554 -0.034 0.000 3.040 145 T HA 0.219 4.570 4.350 0.000 0.000 0.250 145 T C 1.908 176.585 174.700 -0.039 0.000 1.058 145 T CA 0.348 62.429 62.100 -0.031 0.000 0.988 145 T CB 0.360 69.215 68.868 -0.021 0.000 0.993 145 T HN 0.130 nan 8.240 nan 0.000 0.519 146 Q N 1.097 120.864 119.800 -0.054 0.000 2.606 146 Q HA 0.358 4.698 4.340 0.000 0.000 0.215 146 Q C 2.459 178.390 176.000 -0.115 0.000 0.908 146 Q CA 0.467 56.228 55.803 -0.069 0.000 0.908 146 Q CB -0.025 28.674 28.738 -0.065 0.000 1.120 146 Q HN 0.431 nan 8.270 nan 0.000 0.628 147 R N 0.572 120.988 120.500 -0.140 0.000 2.090 147 R HA -0.016 4.324 4.340 0.000 0.000 0.228 147 R C 2.311 178.518 176.300 -0.156 0.000 1.110 147 R CA 0.653 56.631 56.100 -0.204 0.000 0.973 147 R CB -0.255 29.928 30.300 -0.196 0.000 0.869 147 R HN 0.069 nan 8.270 nan 0.000 0.440 148 L N 0.842 122.001 121.223 -0.106 0.000 2.017 148 L HA -0.133 4.207 4.340 0.000 0.000 0.208 148 L C 1.922 178.749 176.870 -0.072 0.000 1.073 148 L CA 1.966 56.755 54.840 -0.086 0.000 0.745 148 L CB -0.682 41.342 42.059 -0.058 0.000 0.894 148 L HN 0.046 nan 8.230 nan 0.000 0.432 149 T N -0.410 114.109 114.554 -0.059 0.000 2.720 149 T HA -0.201 4.149 4.350 0.000 0.000 0.268 149 T C 1.981 176.662 174.700 -0.030 0.000 1.037 149 T CA 1.757 63.834 62.100 -0.038 0.000 1.144 149 T CB -0.276 68.575 68.868 -0.029 0.000 0.864 149 T HN 0.349 nan 8.240 nan 0.000 0.444 150 R N 0.813 121.285 120.500 -0.047 0.000 2.120 150 R HA 0.064 4.404 4.340 0.000 0.000 0.234 150 R C 2.704 179.013 176.300 0.014 0.000 1.123 150 R CA 1.215 57.312 56.100 -0.004 0.000 0.975 150 R CB -0.322 29.936 30.300 -0.070 0.000 0.866 150 R HN 0.382 nan 8.270 nan 0.000 0.446 151 A N 0.409 123.202 122.820 -0.046 0.000 1.878 151 A HA -0.052 4.268 4.320 0.000 0.000 0.213 151 A C 2.096 179.658 177.584 -0.037 0.000 1.192 151 A CA 1.351 53.364 52.037 -0.040 0.000 0.619 151 A CB -0.115 18.829 19.000 -0.093 0.000 0.837 151 A HN 0.227 nan 8.150 nan 0.000 0.446 152 V N -4.168 115.717 119.914 -0.048 0.000 3.661 152 V HA 0.575 4.695 4.120 0.000 0.000 0.271 152 V C 0.917 176.994 176.094 -0.028 0.000 1.315 152 V CA 0.463 62.736 62.300 -0.046 0.000 1.072 152 V CB -0.859 30.928 31.823 -0.061 0.000 0.830 152 V HN 1.765 nan 8.190 nan 0.000 0.443 153 G N 0.776 109.564 108.800 -0.019 0.000 2.662 153 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 153 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 153 G C 0.136 175.029 174.900 -0.013 0.000 1.271 153 G CA 0.144 45.238 45.100 -0.011 0.000 0.816 153 G HN 0.441 nan 8.290 nan 0.000 0.608 154 K N 0.245 120.640 120.400 -0.008 0.000 2.026 154 K HA 0.064 4.385 4.320 0.000 0.000 0.208 154 K C 2.956 179.551 176.600 -0.008 0.000 1.048 154 K CA 2.277 58.559 56.287 -0.008 0.000 0.929 154 K CB -0.359 32.138 32.500 -0.005 0.000 0.713 154 K HN 1.026 nan 8.250 nan 0.000 0.439 155 A N 1.631 124.447 122.820 -0.008 0.000 1.902 155 A HA -0.163 4.157 4.320 0.000 0.000 0.217 155 A C 1.926 179.505 177.584 -0.007 0.000 1.181 155 A CA 1.519 53.552 52.037 -0.007 0.000 0.623 155 A CB -0.312 18.684 19.000 -0.006 0.000 0.818 155 A HN 0.205 nan 8.150 nan 0.000 0.443 156 K N -0.346 120.047 120.400 -0.011 0.000 2.103 156 K HA 0.042 4.362 4.320 0.000 0.000 0.204 156 K C 2.290 178.883 176.600 -0.011 0.000 1.052 156 K CA 1.131 57.411 56.287 -0.011 0.000 0.945 156 K CB -0.539 31.950 32.500 -0.018 0.000 0.722 156 K HN 0.441 nan 8.250 nan 0.000 0.443 157 A N 1.619 124.430 122.820 -0.015 0.000 1.898 157 A HA -0.125 4.196 4.320 0.000 0.000 0.216 157 A C 2.230 179.808 177.584 -0.010 0.000 1.181 157 A CA 1.275 53.303 52.037 -0.016 0.000 0.620 157 A CB -0.325 18.662 19.000 -0.021 0.000 0.819 157 A HN 0.109 nan 8.150 nan 0.000 0.442 158 M N -0.221 119.374 119.600 -0.008 0.000 2.108 158 M HA -0.148 4.332 4.480 0.000 0.000 0.261 158 M C 1.870 178.168 176.300 -0.003 0.000 1.066 158 M CA 1.862 57.159 55.300 -0.005 0.000 1.107 158 M CB -1.265 31.332 32.600 -0.005 0.000 1.356 158 M HN 0.513 nan 8.290 nan 0.000 0.406 159 D N 0.596 120.995 120.400 -0.002 0.000 2.084 159 D HA -0.137 4.503 4.640 0.000 0.000 0.194 159 D C 2.012 178.314 176.300 0.004 0.000 0.990 159 D CA 1.276 55.277 54.000 0.001 0.000 0.826 159 D CB -0.049 40.752 40.800 0.002 0.000 0.971 159 D HN 0.132 nan 8.370 nan 0.000 0.453 160 L N 0.238 121.464 121.223 0.005 0.000 2.012 160 L HA -0.162 4.179 4.340 0.000 0.000 0.210 160 L C 2.750 179.623 176.870 0.006 0.000 1.073 160 L CA 1.290 56.136 54.840 0.010 0.000 0.748 160 L CB -0.702 41.365 42.059 0.014 0.000 0.891 160 L HN 0.246 nan 8.230 nan 0.000 0.431 161 C N -1.464 117.836 119.300 0.001 0.000 2.514 161 C HA 0.091 4.551 4.460 0.000 0.000 0.271 161 C C 2.477 177.466 174.990 -0.002 0.000 1.399 161 C CA -0.043 58.974 59.018 -0.002 0.000 1.765 161 C CB -0.752 26.984 27.740 -0.006 0.000 1.893 161 C HN 0.433 nan 8.230 nan 0.000 0.531 162 L N 0.527 121.749 121.223 -0.002 0.000 2.408 162 L HA 0.037 4.377 4.340 0.000 0.000 0.215 162 L C 2.594 179.463 176.870 -0.001 0.000 1.081 162 L CA 1.470 56.309 54.840 -0.002 0.000 0.840 162 L CB -0.403 41.654 42.059 -0.002 0.000 1.002 162 L HN 0.424 nan 8.230 nan 0.000 0.468 163 T N -4.737 109.818 114.554 0.001 0.000 2.990 163 T HA 0.226 4.576 4.350 0.000 0.000 0.250 163 T C 1.514 176.215 174.700 0.002 0.000 1.041 163 T CA 0.582 62.683 62.100 0.002 0.000 1.010 163 T CB 0.777 69.647 68.868 0.004 0.000 1.003 163 T HN 0.326 nan 8.240 nan 0.000 0.499 164 G N 2.698 111.500 108.800 0.003 0.000 2.162 164 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 164 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 164 G C 0.200 175.107 174.900 0.011 0.000 0.976 164 G CA 0.298 45.400 45.100 0.003 0.000 0.655 164 G HN 1.062 nan 8.290 nan 0.000 0.533 165 R N -0.033 120.477 120.500 0.016 0.000 2.679 165 R HA 0.647 4.987 4.340 0.000 0.000 0.269 165 R C 0.068 176.391 176.300 0.039 0.000 1.076 165 R CA 0.306 56.421 56.100 0.024 0.000 1.160 165 R CB 0.647 30.960 30.300 0.022 0.000 1.054 165 R HN 0.098 nan 8.270 nan 0.000 0.507 166 S N 1.409 117.141 115.700 0.053 0.000 2.608 166 S HA 0.412 4.882 4.470 0.000 0.000 0.291 166 S C -0.164 174.486 174.600 0.082 0.000 1.146 166 S CA -0.913 57.334 58.200 0.079 0.000 1.043 166 S CB 0.944 64.199 63.200 0.092 0.000 1.037 166 S HN 0.400 nan 8.310 nan 0.000 0.520 167 L N 2.335 123.630 121.223 0.120 0.000 2.334 167 L HA 0.401 4.741 4.340 0.000 0.000 0.277 167 L C 1.089 178.048 176.870 0.149 0.000 1.075 167 L CA -0.789 54.120 54.840 0.116 0.000 0.804 167 L CB 0.938 43.063 42.059 0.110 0.000 1.174 167 L HN 0.720 nan 8.230 nan 0.000 0.438 168 T N -0.797 113.816 114.554 0.098 0.000 2.813 168 T HA 0.239 4.589 4.350 0.000 0.000 0.297 168 T C 1.294 176.082 174.700 0.147 0.000 1.036 168 T CA -0.095 62.060 62.100 0.092 0.000 1.044 168 T CB 1.336 70.231 68.868 0.046 0.000 0.993 168 T HN 0.668 nan 8.240 nan 0.000 0.535 169 A N 0.281 123.188 122.820 0.144 0.000 1.917 169 A HA -0.157 4.163 4.320 0.000 0.000 0.219 169 A C 2.322 179.949 177.584 0.071 0.000 1.182 169 A CA 2.120 54.261 52.037 0.174 0.000 0.633 169 A CB -1.213 17.859 19.000 0.120 0.000 0.819 169 A HN 1.056 nan 8.150 nan 0.000 0.448 170 E N -0.485 119.740 120.200 0.041 0.000 2.051 170 E HA -0.262 4.089 4.350 0.000 0.000 0.192 170 E C 2.070 178.672 176.600 0.003 0.000 0.991 170 E CA 1.440 57.849 56.400 0.014 0.000 0.799 170 E CB -0.189 29.517 29.700 0.010 0.000 0.748 170 E HN 0.772 nan 8.360 nan 0.000 0.449 171 E N -0.250 119.957 120.200 0.012 0.000 2.072 171 E HA -0.179 4.171 4.350 0.000 0.000 0.191 171 E C 1.944 178.525 176.600 -0.031 0.000 0.985 171 E CA 0.873 57.272 56.400 -0.002 0.000 0.801 171 E CB -0.128 29.579 29.700 0.012 0.000 0.750 171 E HN 0.336 nan 8.360 nan 0.000 0.452 172 A N 1.506 124.301 122.820 -0.041 0.000 1.902 172 A HA -0.219 4.101 4.320 0.000 0.000 0.217 172 A C 2.139 179.627 177.584 -0.160 0.000 1.181 172 A CA 1.598 53.539 52.037 -0.159 0.000 0.623 172 A CB -0.533 18.270 19.000 -0.328 0.000 0.818 172 A HN 0.312 nan 8.150 nan 0.000 0.443 173 E N 0.095 120.235 120.200 -0.101 0.000 2.106 173 E HA -0.198 4.152 4.350 0.000 0.000 0.192 173 E C 2.204 178.767 176.600 -0.063 0.000 0.984 173 E CA 1.114 57.464 56.400 -0.083 0.000 0.806 173 E CB -0.255 29.416 29.700 -0.048 0.000 0.750 173 E HN 0.629 nan 8.360 nan 0.000 0.458 174 R N 0.459 120.930 120.500 -0.048 0.000 2.120 174 R HA -0.106 4.234 4.340 0.000 0.000 0.234 174 R C 2.116 178.392 176.300 -0.040 0.000 1.123 174 R CA 1.610 57.688 56.100 -0.036 0.000 0.975 174 R CB 0.016 30.301 30.300 -0.025 0.000 0.866 174 R HN 0.184 nan 8.270 nan 0.000 0.446 175 V N -3.914 115.967 119.914 -0.054 0.000 3.483 175 V HA 0.485 4.605 4.120 0.000 0.000 0.301 175 V C 0.721 176.777 176.094 -0.063 0.000 1.389 175 V CA 0.313 62.583 62.300 -0.051 0.000 1.101 175 V CB 0.472 32.267 31.823 -0.047 0.000 0.971 175 V HN 0.374 nan 8.190 nan 0.000 0.434 176 G N 0.736 109.489 108.800 -0.078 0.000 2.159 176 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 176 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 176 G C 0.313 175.144 174.900 -0.115 0.000 0.986 176 G CA 0.329 45.384 45.100 -0.076 0.000 0.651 176 G HN 0.553 nan 8.290 nan 0.000 0.523 177 L N 0.640 121.754 121.223 -0.182 0.000 2.240 177 L HA 0.516 4.856 4.340 0.000 0.000 0.211 177 L C 1.461 178.146 176.870 -0.308 0.000 1.106 177 L CA 1.940 56.615 54.840 -0.275 0.000 0.793 177 L CB 0.274 42.085 42.059 -0.413 0.000 0.927 177 L HN 0.890 nan 8.230 nan 0.000 0.446 178 V N -5.325 114.430 119.914 -0.265 0.000 3.001 178 V HA 0.520 4.640 4.120 0.000 0.000 0.314 178 V C 0.859 176.885 176.094 -0.114 0.000 1.099 178 V CA -0.118 62.056 62.300 -0.211 0.000 0.989 178 V CB 1.449 33.132 31.823 -0.234 0.000 1.040 178 V HN 0.010 nan 8.190 nan 0.000 0.434 179 S N 1.632 117.286 115.700 -0.078 0.000 2.362 179 S HA 0.271 4.741 4.470 0.000 0.000 0.221 179 S C 0.622 175.200 174.600 -0.037 0.000 1.032 179 S CA 0.736 58.908 58.200 -0.047 0.000 0.973 179 S CB -0.227 62.954 63.200 -0.032 0.000 0.849 179 S HN 0.827 nan 8.310 nan 0.000 0.465 180 R N -0.519 119.962 120.500 -0.032 0.000 2.680 180 R HA 0.582 4.922 4.340 0.000 0.000 0.269 180 R C -1.651 174.642 176.300 -0.012 0.000 1.026 180 R CA -0.473 55.615 56.100 -0.019 0.000 0.889 180 R CB 1.579 31.872 30.300 -0.012 0.000 1.241 180 R HN 0.089 nan 8.270 nan 0.000 0.463 181 I N 2.073 122.639 120.570 -0.006 0.000 2.474 181 I HA 0.558 4.728 4.170 0.000 0.000 0.294 181 I C -0.169 175.948 176.117 0.000 0.000 1.005 181 I CA -1.110 60.192 61.300 0.003 0.000 1.113 181 I CB 2.090 40.093 38.000 0.005 0.000 1.289 181 I HN 0.368 nan 8.210 nan 0.000 0.436 182 V N 2.854 122.769 119.914 0.001 0.000 3.130 182 V HA 0.675 4.795 4.120 0.000 0.000 0.310 182 V C -2.901 173.191 176.094 -0.004 0.000 1.158 182 V CA -2.672 59.627 62.300 -0.001 0.000 1.029 182 V CB 1.678 33.500 31.823 -0.001 0.000 1.057 182 V HN 0.421 nan 8.190 nan 0.000 0.436 183 P HA 0.249 nan 4.420 nan 0.000 0.267 183 P C 0.827 178.121 177.300 -0.010 0.000 1.200 183 P CA 0.734 63.829 63.100 -0.008 0.000 0.772 183 P CB 0.906 32.602 31.700 -0.006 0.000 0.855 184 A N 3.805 126.615 122.820 -0.016 0.000 1.917 184 A HA -0.242 4.078 4.320 0.000 0.000 0.219 184 A C 2.093 179.671 177.584 -0.011 0.000 1.182 184 A CA 2.342 54.368 52.037 -0.019 0.000 0.633 184 A CB -1.688 17.294 19.000 -0.029 0.000 0.819 184 A HN 0.567 nan 8.150 nan 0.000 0.448 185 A N -0.829 121.986 122.820 -0.009 0.000 2.121 185 A HA -0.076 4.244 4.320 0.000 0.000 0.218 185 A C 1.331 178.914 177.584 -0.001 0.000 1.154 185 A CA 1.612 53.646 52.037 -0.004 0.000 0.679 185 A CB -0.268 18.730 19.000 -0.004 0.000 0.795 185 A HN 0.458 nan 8.150 nan 0.000 0.458 186 D N -1.109 119.291 120.400 -0.001 0.000 2.369 186 D HA 0.090 4.730 4.640 0.000 0.000 0.211 186 D C 1.496 177.798 176.300 0.003 0.000 1.077 186 D CA -0.092 53.908 54.000 0.001 0.000 0.842 186 D CB 0.295 41.096 40.800 0.000 0.000 0.947 186 D HN 0.358 nan 8.370 nan 0.000 0.509 187 L N 0.621 121.845 121.223 0.003 0.000 1.994 187 L HA -0.120 4.220 4.340 0.000 0.000 0.208 187 L C 1.925 178.802 176.870 0.011 0.000 1.071 187 L CA 1.491 56.334 54.840 0.005 0.000 0.745 187 L CB -0.549 41.512 42.059 0.004 0.000 0.892 187 L HN -0.005 nan 8.230 nan 0.000 0.431 188 L N -0.324 120.908 121.223 0.015 0.000 2.056 188 L HA -0.174 4.167 4.340 0.000 0.000 0.207 188 L C 2.106 178.983 176.870 0.013 0.000 1.078 188 L CA 1.749 56.601 54.840 0.019 0.000 0.749 188 L CB -1.002 41.070 42.059 0.022 0.000 0.901 188 L HN 0.346 nan 8.230 nan 0.000 0.433 189 D N -0.583 119.822 120.400 0.009 0.000 2.104 189 D HA -0.247 4.394 4.640 0.000 0.000 0.194 189 D C 2.042 178.345 176.300 0.006 0.000 0.994 189 D CA 1.466 55.471 54.000 0.007 0.000 0.830 189 D CB 0.040 40.844 40.800 0.006 0.000 0.959 189 D HN 0.452 nan 8.370 nan 0.000 0.452 190 E N 0.858 121.061 120.200 0.006 0.000 2.051 190 E HA -0.110 4.241 4.350 0.000 0.000 0.192 190 E C 1.925 178.527 176.600 0.004 0.000 0.991 190 E CA 1.500 57.903 56.400 0.004 0.000 0.799 190 E CB -0.243 29.459 29.700 0.003 0.000 0.748 190 E HN 0.161 nan 8.360 nan 0.000 0.449 191 A N 0.439 123.264 122.820 0.007 0.000 1.898 191 A HA -0.104 4.216 4.320 0.000 0.000 0.216 191 A C 2.278 179.863 177.584 0.003 0.000 1.181 191 A CA 1.371 53.413 52.037 0.008 0.000 0.620 191 A CB -0.680 18.330 19.000 0.017 0.000 0.819 191 A HN 0.345 nan 8.150 nan 0.000 0.442 192 L N -0.927 120.297 121.223 0.002 0.000 2.093 192 L HA -0.147 4.194 4.340 0.000 0.000 0.208 192 L C 3.066 179.934 176.870 -0.004 0.000 1.085 192 L CA 0.936 55.773 54.840 -0.005 0.000 0.755 192 L CB -0.557 41.500 42.059 -0.003 0.000 0.904 192 L HN 0.434 nan 8.230 nan 0.000 0.435 193 A N -0.245 122.576 122.820 0.001 0.000 1.898 193 A HA -0.127 4.193 4.320 0.000 0.000 0.216 193 A C 2.352 179.938 177.584 0.003 0.000 1.181 193 A CA 1.556 53.595 52.037 0.003 0.000 0.620 193 A CB -0.750 18.253 19.000 0.005 0.000 0.819 193 A HN 0.164 nan 8.150 nan 0.000 0.442 194 V N -0.111 119.805 119.914 0.002 0.000 2.295 194 V HA -0.254 3.866 4.120 0.000 0.000 0.246 194 V C 3.070 179.164 176.094 -0.001 0.000 1.049 194 V CA 1.999 64.301 62.300 0.002 0.000 1.024 194 V CB -1.174 30.650 31.823 0.001 0.000 0.648 194 V HN 0.614 nan 8.190 nan 0.000 0.447 195 A N -1.014 121.802 122.820 -0.006 0.000 1.902 195 A HA -0.308 4.012 4.320 0.000 0.000 0.217 195 A C 2.232 179.808 177.584 -0.014 0.000 1.181 195 A CA 2.126 54.154 52.037 -0.015 0.000 0.623 195 A CB -0.534 18.449 19.000 -0.028 0.000 0.818 195 A HN 0.603 nan 8.150 nan 0.000 0.443 196 Q N -0.754 119.040 119.800 -0.009 0.000 2.119 196 Q HA -0.207 4.133 4.340 0.000 0.000 0.201 196 Q C 2.239 178.245 176.000 0.010 0.000 0.972 196 Q CA 1.633 57.434 55.803 -0.003 0.000 0.847 196 Q CB -0.077 28.661 28.738 0.000 0.000 0.903 196 Q HN 0.627 nan 8.270 nan 0.000 0.433 197 R N 0.458 120.965 120.500 0.012 0.000 2.073 197 R HA -0.119 4.221 4.340 0.000 0.000 0.234 197 R C 1.951 178.263 176.300 0.020 0.000 1.134 197 R CA 1.734 57.847 56.100 0.021 0.000 0.952 197 R CB -0.440 29.872 30.300 0.019 0.000 0.850 197 R HN 0.343 nan 8.270 nan 0.000 0.433 198 I N 0.602 121.177 120.570 0.007 0.000 2.226 198 I HA -0.221 3.950 4.170 0.000 0.000 0.245 198 I C 2.326 178.442 176.117 -0.002 0.000 1.100 198 I CA 1.348 62.647 61.300 -0.001 0.000 1.374 198 I CB -0.431 37.566 38.000 -0.006 0.000 1.057 198 I HN 0.356 nan 8.210 nan 0.000 0.413 199 A N 0.607 123.428 122.820 0.002 0.000 2.067 199 A HA -0.124 4.196 4.320 0.000 0.000 0.219 199 A C 2.271 179.873 177.584 0.030 0.000 1.158 199 A CA 1.114 53.155 52.037 0.006 0.000 0.661 199 A CB -0.474 18.524 19.000 -0.003 0.000 0.801 199 A HN 0.355 nan 8.150 nan 0.000 0.452 200 R N -1.204 119.324 120.500 0.047 0.000 2.275 200 R HA 0.160 4.501 4.340 0.000 0.000 0.199 200 R C 0.157 176.546 176.300 0.147 0.000 0.989 200 R CA -0.002 56.156 56.100 0.096 0.000 1.016 200 R CB -0.050 30.303 30.300 0.089 0.000 0.918 200 R HN 0.394 nan 8.270 nan 0.000 0.473 201 M N 0.239 119.870 119.600 0.051 0.000 2.227 201 M HA 0.074 4.554 4.480 0.000 0.000 0.316 201 M C 0.732 176.884 176.300 -0.245 0.000 1.144 201 M CA -0.258 55.001 55.300 -0.068 0.000 1.121 201 M CB 0.921 33.463 32.600 -0.097 0.000 1.440 201 M HN -0.138 nan 8.290 nan 0.000 0.473 202 S N 1.261 116.518 115.700 -0.738 0.000 2.575 202 S HA -0.022 4.448 4.470 0.000 0.000 0.295 202 S C 1.410 175.838 174.600 -0.286 0.000 1.267 202 S CA -0.122 57.656 58.200 -0.704 0.000 1.074 202 S CB 0.388 63.037 63.200 -0.919 0.000 0.829 202 S HN 0.534 nan 8.310 nan 0.000 0.497 203 R N 5.253 125.662 120.500 -0.152 0.000 2.070 203 R HA -0.026 4.314 4.340 0.000 0.000 0.233 203 R C -0.654 175.601 176.300 -0.075 0.000 1.137 203 R CA 1.562 57.617 56.100 -0.075 0.000 0.945 203 R CB -2.090 28.196 30.300 -0.024 0.000 0.845 203 R HN 0.643 nan 8.270 nan 0.000 0.430 204 P HA -0.042 nan 4.420 nan 0.000 0.218 204 P C 1.060 178.307 177.300 -0.087 0.000 1.149 204 P CA 1.471 64.532 63.100 -0.064 0.000 0.817 204 P CB -0.074 31.592 31.700 -0.057 0.000 0.785 205 A N 0.538 123.273 122.820 -0.142 0.000 1.930 205 A HA -0.018 4.302 4.320 0.000 0.000 0.217 205 A C 2.606 180.131 177.584 -0.098 0.000 1.175 205 A CA 1.921 53.872 52.037 -0.143 0.000 0.627 205 A CB -1.892 16.977 19.000 -0.218 0.000 0.815 205 A HN 0.281 nan 8.150 nan 0.000 0.443 206 G N -0.487 108.253 108.800 -0.100 0.000 2.418 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 206 G C 1.776 176.662 174.900 -0.024 0.000 1.158 206 G CA 0.873 45.938 45.100 -0.057 0.000 0.771 206 G HN 0.550 nan 8.290 nan 0.000 0.545 207 R N 0.423 120.911 120.500 -0.020 0.000 2.081 207 R HA 0.023 4.363 4.340 0.000 0.000 0.235 207 R C 3.033 179.345 176.300 0.020 0.000 1.131 207 R CA 1.127 57.231 56.100 0.006 0.000 0.960 207 R CB -0.369 29.935 30.300 0.008 0.000 0.856 207 R HN 0.360 nan 8.270 nan 0.000 0.436 208 A N 0.706 123.528 122.820 0.004 0.000 1.898 208 A HA -0.105 4.215 4.320 0.000 0.000 0.216 208 A C 2.370 179.980 177.584 0.044 0.000 1.181 208 A CA 1.265 53.314 52.037 0.021 0.000 0.620 208 A CB -0.554 18.436 19.000 -0.017 0.000 0.819 208 A HN 0.103 nan 8.150 nan 0.000 0.442 209 V N 0.450 120.375 119.914 0.018 0.000 2.255 209 V HA -0.320 3.800 4.120 0.000 0.000 0.247 209 V C 2.597 178.716 176.094 0.042 0.000 1.051 209 V CA 2.563 64.878 62.300 0.024 0.000 1.018 209 V CB -0.678 31.145 31.823 0.000 0.000 0.641 209 V HN 0.749 nan 8.190 nan 0.000 0.445 210 K N 0.164 120.587 120.400 0.038 0.000 2.032 210 K HA -0.295 4.025 4.320 0.000 0.000 0.209 210 K C 1.928 178.567 176.600 0.065 0.000 1.048 210 K CA 2.382 58.698 56.287 0.048 0.000 0.927 210 K CB -0.389 32.136 32.500 0.041 0.000 0.712 210 K HN 0.589 nan 8.250 nan 0.000 0.441 211 D N -0.426 120.023 120.400 0.081 0.000 2.117 211 D HA -0.140 4.500 4.640 0.000 0.000 0.197 211 D C 1.703 178.071 176.300 0.115 0.000 0.987 211 D CA 1.488 55.553 54.000 0.107 0.000 0.829 211 D CB -0.025 40.867 40.800 0.153 0.000 0.961 211 D HN 0.368 nan 8.370 nan 0.000 0.460 212 A N 0.012 122.938 122.820 0.177 0.000 1.897 212 A HA -0.041 4.280 4.320 0.000 0.000 0.215 212 A C 2.350 179.952 177.584 0.030 0.000 1.181 212 A CA 0.895 53.061 52.037 0.216 0.000 0.620 212 A CB -0.689 18.459 19.000 0.247 0.000 0.821 212 A HN 0.371 nan 8.150 nan 0.000 0.443 213 I N 0.102 120.688 120.570 0.026 0.000 2.226 213 I HA -0.253 3.917 4.170 0.000 0.000 0.245 213 I C 2.085 178.213 176.117 0.018 0.000 1.100 213 I CA 1.084 62.378 61.300 -0.010 0.000 1.374 213 I CB -0.482 37.537 38.000 0.031 0.000 1.057 213 I HN 0.296 nan 8.210 nan 0.000 0.413 214 N N 0.744 119.491 118.700 0.078 0.000 2.149 214 N HA -0.240 4.501 4.740 0.000 0.000 0.188 214 N C 1.803 177.346 175.510 0.055 0.000 1.019 214 N CA 1.317 54.452 53.050 0.141 0.000 0.857 214 N CB -0.317 38.221 38.487 0.086 0.000 0.997 214 N HN 0.304 nan 8.380 nan 0.000 0.426 215 E N 0.785 120.913 120.200 -0.120 0.000 2.268 215 E HA 0.053 4.404 4.350 0.000 0.000 0.195 215 E C 1.603 178.058 176.600 -0.242 0.000 0.995 215 E CA 0.630 56.864 56.400 -0.277 0.000 0.836 215 E CB -0.266 28.998 29.700 -0.727 0.000 0.763 215 E HN 0.326 nan 8.360 nan 0.000 0.491 216 A N -0.514 122.139 122.820 -0.279 0.000 2.076 216 A HA -0.135 4.186 4.320 0.000 0.000 0.220 216 A C 1.382 178.661 177.584 -0.508 0.000 1.160 216 A CA 1.041 52.823 52.037 -0.425 0.000 0.653 216 A CB -0.608 18.039 19.000 -0.589 0.000 0.801 216 A HN 0.323 nan 8.150 nan 0.000 0.455 217 F N -0.543 119.365 119.950 -0.069 0.000 2.727 217 F HA 0.182 4.709 4.527 0.000 0.000 0.302 217 F C 1.671 177.437 175.800 -0.057 0.000 1.097 217 F CA 0.317 58.285 58.000 -0.054 0.000 1.330 217 F CB 0.421 39.394 39.000 -0.045 0.000 1.084 217 F HN 0.149 nan 8.300 nan 0.000 0.578 218 E N 0.190 120.411 120.200 0.034 0.000 2.473 218 E HA 0.227 4.577 4.350 0.000 0.000 0.204 218 E C 0.423 177.005 176.600 -0.030 0.000 0.994 218 E CA 0.260 56.660 56.400 0.000 0.000 0.945 218 E CB 0.603 30.280 29.700 -0.038 0.000 0.990 218 E HN 0.327 nan 8.360 nan 0.000 0.493 219 R N 0.946 121.414 120.500 -0.054 0.000 2.774 219 R HA 0.401 4.741 4.340 0.000 0.000 0.272 219 R C -2.506 173.767 176.300 -0.045 0.000 1.000 219 R CA -1.761 54.310 56.100 -0.049 0.000 0.906 219 R CB 1.429 31.689 30.300 -0.066 0.000 1.227 219 R HN -0.095 nan 8.270 nan 0.000 0.468 220 P HA -0.019 nan 4.420 nan 0.000 0.270 220 P C 0.537 177.814 177.300 -0.039 0.000 1.223 220 P CA -0.397 62.685 63.100 -0.029 0.000 0.785 220 P CB 0.704 32.394 31.700 -0.017 0.000 0.923 221 L N 2.111 123.308 121.223 -0.043 0.000 2.042 221 L HA -0.191 4.150 4.340 0.000 0.000 0.210 221 L C 2.382 179.231 176.870 -0.034 0.000 1.076 221 L CA 2.125 56.936 54.840 -0.049 0.000 0.749 221 L CB -1.344 40.686 42.059 -0.049 0.000 0.893 221 L HN 0.328 nan 8.230 nan 0.000 0.432 222 S N -0.395 115.291 115.700 -0.024 0.000 2.359 222 S HA -0.199 4.271 4.470 0.000 0.000 0.224 222 S C 2.038 176.635 174.600 -0.005 0.000 1.035 222 S CA 1.321 59.512 58.200 -0.015 0.000 1.018 222 S CB -0.597 62.597 63.200 -0.010 0.000 0.876 222 S HN 0.707 nan 8.310 nan 0.000 0.448 223 A N 1.010 123.829 122.820 -0.001 0.000 1.968 223 A HA 0.173 4.494 4.320 0.000 0.000 0.217 223 A C 2.281 179.884 177.584 0.033 0.000 1.169 223 A CA 1.522 53.569 52.037 0.016 0.000 0.638 223 A CB -1.190 17.817 19.000 0.011 0.000 0.812 223 A HN 0.522 nan 8.150 nan 0.000 0.446 224 G N -0.728 108.072 108.800 0.001 0.000 2.422 224 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 224 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 224 G C 1.497 176.428 174.900 0.050 0.000 1.146 224 G CA 1.194 46.297 45.100 0.006 0.000 0.769 224 G HN 0.331 nan 8.290 nan 0.000 0.547 225 M N 0.290 119.893 119.600 0.005 0.000 2.159 225 M HA 0.034 4.515 4.480 0.000 0.000 0.263 225 M C 2.604 178.894 176.300 -0.016 0.000 1.063 225 M CA 1.007 56.296 55.300 -0.019 0.000 1.110 225 M CB -0.908 31.668 32.600 -0.039 0.000 1.374 225 M HN 0.225 nan 8.290 nan 0.000 0.411 226 R N -1.094 119.412 120.500 0.010 0.000 2.081 226 R HA -0.188 4.152 4.340 0.000 0.000 0.235 226 R C 2.253 178.561 176.300 0.013 0.000 1.131 226 R CA 1.635 57.737 56.100 0.004 0.000 0.960 226 R CB -0.742 29.574 30.300 0.027 0.000 0.856 226 R HN 0.380 nan 8.270 nan 0.000 0.436 227 Y N 1.875 122.149 120.300 -0.042 0.000 2.128 227 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 227 Y C 2.386 178.260 175.900 -0.043 0.000 1.154 227 Y CA 1.896 59.977 58.100 -0.032 0.000 1.149 227 Y CB -0.139 38.306 38.460 -0.025 0.000 0.976 227 Y HN 0.074 nan 8.280 nan 0.000 0.505 228 E N -0.140 120.097 120.200 0.062 0.000 2.106 228 E HA -0.280 4.070 4.350 0.000 0.000 0.192 228 E C 2.321 178.831 176.600 -0.150 0.000 0.984 228 E CA 1.040 57.418 56.400 -0.036 0.000 0.806 228 E CB -0.151 29.566 29.700 0.028 0.000 0.750 228 E HN 0.306 nan 8.360 nan 0.000 0.458 229 R N 1.193 121.574 120.500 -0.197 0.000 2.081 229 R HA -0.136 4.205 4.340 0.000 0.000 0.235 229 R C 1.709 177.714 176.300 -0.492 0.000 1.131 229 R CA 2.021 57.904 56.100 -0.361 0.000 0.960 229 R CB -0.385 29.698 30.300 -0.361 0.000 0.856 229 R HN 0.204 nan 8.270 nan 0.000 0.436 230 D N -0.122 120.089 120.400 -0.314 0.000 2.117 230 D HA -0.112 4.529 4.640 0.000 0.000 0.197 230 D C 1.682 177.889 176.300 -0.155 0.000 0.987 230 D CA 1.732 55.619 54.000 -0.189 0.000 0.829 230 D CB -0.390 40.324 40.800 -0.143 0.000 0.961 230 D HN 0.359 nan 8.370 nan 0.000 0.460 231 A N 0.392 123.053 122.820 -0.264 0.000 1.933 231 A HA -0.169 4.151 4.320 0.000 0.000 0.218 231 A C 2.107 179.677 177.584 -0.025 0.000 1.175 231 A CA 1.044 52.964 52.037 -0.194 0.000 0.628 231 A CB -0.954 17.867 19.000 -0.298 0.000 0.814 231 A HN 0.274 nan 8.150 nan 0.000 0.444 232 F N -0.407 119.453 119.950 -0.150 0.000 2.075 232 F HA -0.188 4.339 4.527 0.000 0.000 0.297 232 F C 2.128 178.066 175.800 0.230 0.000 1.113 232 F CA 1.687 59.676 58.000 -0.019 0.000 1.218 232 F CB -0.456 38.502 39.000 -0.070 0.000 0.984 232 F HN 0.288 nan 8.300 nan 0.000 0.472 233 Y N 0.841 121.228 120.300 0.145 0.000 2.151 233 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 233 Y C 2.699 178.636 175.900 0.062 0.000 1.166 233 Y CA 0.758 58.898 58.100 0.068 0.000 1.163 233 Y CB -1.788 36.715 38.460 0.071 0.000 0.974 233 Y HN 0.212 nan 8.280 nan 0.000 0.511 234 A N -0.772 122.146 122.820 0.163 0.000 2.067 234 A HA -0.138 4.182 4.320 0.000 0.000 0.219 234 A C 2.115 179.694 177.584 -0.008 0.000 1.158 234 A CA 1.245 53.322 52.037 0.066 0.000 0.661 234 A CB -0.559 18.452 19.000 0.019 0.000 0.801 234 A HN 0.251 nan 8.150 nan 0.000 0.452 235 M N -1.293 118.245 119.600 -0.104 0.000 2.374 235 M HA 0.036 4.516 4.480 0.000 0.000 0.264 235 M C 1.097 177.179 176.300 -0.363 0.000 1.067 235 M CA 0.775 55.913 55.300 -0.270 0.000 1.103 235 M CB -1.367 30.979 32.600 -0.423 0.000 1.402 235 M HN 0.481 nan 8.290 nan 0.000 0.444 236 F N 0.143 119.998 119.950 -0.159 0.000 2.802 236 F HA -0.097 4.430 4.527 0.000 0.000 0.300 236 F C 1.851 177.607 175.800 -0.073 0.000 1.168 236 F CA 0.506 58.426 58.000 -0.133 0.000 1.433 236 F CB -0.456 38.444 39.000 -0.168 0.000 1.115 236 F HN 0.150 nan 8.300 nan 0.000 0.582 237 D N -0.240 120.190 120.400 0.049 0.000 2.347 237 D HA -0.044 4.596 4.640 0.000 0.000 0.213 237 D C 0.980 177.291 176.300 0.019 0.000 0.985 237 D CA 0.533 54.555 54.000 0.036 0.000 0.879 237 D CB 0.012 40.828 40.800 0.027 0.000 0.919 237 D HN 0.160 nan 8.370 nan 0.000 0.526 238 T N -2.451 112.092 114.554 -0.018 0.000 2.909 238 T HA 0.078 4.428 4.350 0.000 0.000 0.286 238 T C 1.357 176.079 174.700 0.037 0.000 1.002 238 T CA -0.637 61.466 62.100 0.005 0.000 1.074 238 T CB 1.489 70.336 68.868 -0.036 0.000 0.984 238 T HN 0.090 nan 8.240 nan 0.000 0.495 239 H N 1.536 120.613 119.070 0.012 0.000 2.387 239 H HA -0.122 4.435 4.556 0.000 0.000 0.299 239 H C 0.898 176.268 175.328 0.070 0.000 1.099 239 H CA 2.228 58.298 56.048 0.037 0.000 1.315 239 H CB -0.133 29.654 29.762 0.042 0.000 1.380 239 H HN 0.710 nan 8.280 nan 0.000 0.513 240 D N 0.454 120.897 120.400 0.072 0.000 2.178 240 D HA -0.156 4.484 4.640 0.000 0.000 0.201 240 D C 2.350 178.684 176.300 0.056 0.000 0.980 240 D CA 0.727 54.814 54.000 0.146 0.000 0.842 240 D CB -0.274 40.583 40.800 0.094 0.000 0.948 240 D HN 0.487 nan 8.370 nan 0.000 0.472 241 Q N 0.513 120.262 119.800 -0.085 0.000 2.046 241 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 241 Q C 1.711 177.659 176.000 -0.087 0.000 0.975 241 Q CA 1.533 57.244 55.803 -0.154 0.000 0.836 241 Q CB -0.339 28.191 28.738 -0.348 0.000 0.896 241 Q HN 0.192 nan 8.270 nan 0.000 0.428 242 T N 1.266 115.759 114.554 -0.102 0.000 2.746 242 T HA -0.174 4.176 4.350 0.000 0.000 0.267 242 T C 1.659 176.296 174.700 -0.106 0.000 1.039 242 T CA 1.681 63.733 62.100 -0.079 0.000 1.142 242 T CB -0.244 68.572 68.868 -0.086 0.000 0.866 242 T HN 0.393 nan 8.240 nan 0.000 0.444 243 E N 1.201 121.266 120.200 -0.224 0.000 2.072 243 E HA -0.026 4.324 4.350 0.000 0.000 0.191 243 E C 2.363 178.905 176.600 -0.095 0.000 0.985 243 E CA 1.619 57.893 56.400 -0.210 0.000 0.801 243 E CB -0.969 28.519 29.700 -0.352 0.000 0.750 243 E HN 0.418 nan 8.360 nan 0.000 0.452 244 G N 0.388 109.230 108.800 0.070 0.000 2.421 244 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 244 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 244 G C 1.664 176.633 174.900 0.115 0.000 1.171 244 G CA 1.170 46.373 45.100 0.172 0.000 0.775 244 G HN 0.275 nan 8.290 nan 0.000 0.543 245 M N 0.287 119.937 119.600 0.083 0.000 2.200 245 M HA -0.023 4.458 4.480 0.000 0.000 0.265 245 M C 2.757 179.146 176.300 0.148 0.000 1.066 245 M CA 1.409 56.778 55.300 0.115 0.000 1.127 245 M CB -0.417 32.234 32.600 0.086 0.000 1.379 245 M HN 0.119 nan 8.290 nan 0.000 0.420 246 T N 0.950 115.547 114.554 0.072 0.000 2.777 246 T HA -0.063 4.287 4.350 0.000 0.000 0.266 246 T C 1.933 176.658 174.700 0.042 0.000 1.040 246 T CA 1.481 63.611 62.100 0.049 0.000 1.141 246 T CB -0.271 68.600 68.868 0.005 0.000 0.868 246 T HN 0.478 nan 8.240 nan 0.000 0.444 247 A N 1.170 124.004 122.820 0.023 0.000 1.902 247 A HA -0.046 4.274 4.320 0.000 0.000 0.217 247 A C 1.992 179.606 177.584 0.051 0.000 1.181 247 A CA 1.413 53.450 52.037 0.000 0.000 0.623 247 A CB -1.010 17.952 19.000 -0.062 0.000 0.818 247 A HN 0.483 nan 8.150 nan 0.000 0.443 248 F N 0.752 120.692 119.950 -0.017 0.000 2.065 248 F HA -0.203 4.324 4.527 0.000 0.000 0.298 248 F C 1.910 177.711 175.800 0.003 0.000 1.112 248 F CA 2.080 60.082 58.000 0.003 0.000 1.212 248 F CB -0.413 38.601 39.000 0.022 0.000 0.975 248 F HN 0.145 nan 8.300 nan 0.000 0.476 249 L N -0.116 121.124 121.223 0.028 0.000 2.131 249 L HA -0.182 4.158 4.340 0.000 0.000 0.210 249 L C 1.771 178.572 176.870 -0.115 0.000 1.092 249 L CA 1.524 56.323 54.840 -0.069 0.000 0.759 249 L CB -0.653 41.451 42.059 0.075 0.000 0.903 249 L HN 0.211 nan 8.230 nan 0.000 0.435 250 E N 0.020 120.174 120.200 -0.077 0.000 2.437 250 E HA 0.045 4.395 4.350 0.000 0.000 0.189 250 E C 0.725 177.269 176.600 -0.093 0.000 1.054 250 E CA 0.426 56.783 56.400 -0.071 0.000 0.874 250 E CB 0.198 29.874 29.700 -0.040 0.000 1.011 250 E HN 0.360 nan 8.360 nan 0.000 0.474 251 K N 1.329 121.639 120.400 -0.150 0.000 3.071 251 K HA -0.269 4.051 4.320 0.000 0.000 0.262 251 K C -0.066 176.485 176.600 -0.083 0.000 0.977 251 K CA 1.925 58.124 56.287 -0.145 0.000 0.721 251 K CB -2.616 29.802 32.500 -0.136 0.000 1.293 251 K HN 0.559 nan 8.250 nan 0.000 0.475 252 R N -1.848 118.613 120.500 -0.064 0.000 2.905 252 R HA 0.763 5.103 4.340 0.000 0.000 0.260 252 R C -0.361 175.913 176.300 -0.043 0.000 1.086 252 R CA -0.310 55.761 56.100 -0.048 0.000 0.978 252 R CB 0.869 31.141 30.300 -0.047 0.000 1.215 252 R HN 0.059 nan 8.270 nan 0.000 0.480 253 T N 2.905 117.430 114.554 -0.049 0.000 2.832 253 T HA 0.279 4.629 4.350 0.000 0.000 0.296 253 T C -2.095 172.526 174.700 -0.132 0.000 0.968 253 T CA -0.987 61.074 62.100 -0.065 0.000 1.107 253 T CB 0.833 69.671 68.868 -0.049 0.000 0.916 253 T HN 0.452 nan 8.240 nan 0.000 0.517 254 P HA 0.285 nan 4.420 nan 0.000 0.275 254 P C -0.718 176.292 177.300 -0.483 0.000 1.228 254 P CA -0.484 62.335 63.100 -0.470 0.000 0.786 254 P CB 0.813 31.969 31.700 -0.906 0.000 0.927 255 E N 1.441 121.401 120.200 -0.401 0.000 2.256 255 E HA 0.284 4.634 4.350 0.000 0.000 0.243 255 E C -0.800 175.719 176.600 -0.135 0.000 0.925 255 E CA -0.436 55.840 56.400 -0.207 0.000 0.748 255 E CB 0.080 29.738 29.700 -0.070 0.000 1.206 255 E HN 0.292 nan 8.360 nan 0.000 0.428 256 F N 1.144 121.139 119.950 0.075 0.000 2.443 256 F HA 0.106 4.634 4.527 0.000 0.000 0.353 256 F C 1.809 177.665 175.800 0.093 0.000 1.101 256 F CA -0.043 58.014 58.000 0.094 0.000 1.226 256 F CB 1.109 40.140 39.000 0.051 0.000 1.140 256 F HN 0.312 nan 8.300 nan 0.000 0.557 257 T N -3.112 111.642 114.554 0.332 0.000 2.986 257 T HA 0.147 4.497 4.350 0.000 0.000 0.264 257 T C 0.173 174.931 174.700 0.097 0.000 0.964 257 T CA -0.296 61.888 62.100 0.139 0.000 0.895 257 T CB -0.131 68.725 68.868 -0.019 0.000 1.163 257 T HN 0.267 nan 8.240 nan 0.000 0.517 258 D N 2.419 122.907 120.400 0.146 0.000 2.399 258 D HA 0.256 4.896 4.640 0.000 0.000 0.241 258 D C 0.520 176.846 176.300 0.044 0.000 1.133 258 D CA -0.009 54.038 54.000 0.078 0.000 0.890 258 D CB 1.007 41.856 40.800 0.081 0.000 1.201 258 D HN 0.279 nan 8.370 nan 0.000 0.432 259 R N 0.000 120.516 120.500 0.026 0.000 2.786 259 R HA 0.000 4.340 4.340 0.000 0.000 0.208 259 R CA 0.000 56.112 56.100 0.021 0.000 0.921 259 R CB 0.000 30.311 30.300 0.018 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535