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 3g17_1_F DATA FIRST_RESID 4 DATA SEQUENCE SVAIIGPGAV GTTIAYELQQ SLPHTTLIGR HAKTITYYTV PHAPAQDIVV DATA SEQUENCE KGYEDVTNTF DVIIIAVKTH QLDAVIPHLT YLAHEDTLII LAQNGYXXXE DATA SEQUENCE HIPFKNVCQA VVYISGQKKG DVVTHFRDYQ LRIQDNALTR QFRDLVQDSQ DATA SEQUENCE IDIVLEANIQ QAIWYKLLVN LGINSITALG RQTVAIMHNP EIRILCRQLL DATA SEQUENCE LDGCRVAQAE GXXXSEQTVD TIMTIYQGYP DEMGTSMYYD IVHQQPLEVE DATA SEQUENCE AIQGFIYRRA REHNLDTPYL DTIYSFLRAY QQNEGHHH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.779 174.600 0.298 0.000 1.055 4 S CA 0.000 58.329 58.200 0.215 0.000 1.107 4 S CB 0.000 63.288 63.200 0.146 0.000 0.593 5 V N 1.515 121.607 119.914 0.296 0.000 2.540 5 V HA 0.953 5.074 4.120 0.001 0.000 0.302 5 V C 0.332 176.383 176.094 -0.071 0.000 1.035 5 V CA -0.207 62.176 62.300 0.137 0.000 0.873 5 V CB 1.369 33.268 31.823 0.126 0.000 0.992 5 V HN 1.460 nan 8.190 nan 0.000 0.428 6 A N 4.751 127.328 122.820 -0.405 0.000 2.365 6 A HA 0.957 5.277 4.320 0.001 0.000 0.318 6 A C -1.141 176.225 177.584 -0.363 0.000 1.091 6 A CA -0.534 51.090 52.037 -0.689 0.000 0.763 6 A CB 1.186 19.311 19.000 -1.459 0.000 1.248 6 A HN 0.694 nan 8.150 nan 0.000 0.442 7 I N 2.140 122.543 120.570 -0.278 0.000 2.389 7 I HA 0.353 4.523 4.170 0.001 0.000 0.288 7 I C -0.442 175.565 176.117 -0.185 0.000 0.999 7 I CA 0.053 61.243 61.300 -0.183 0.000 1.129 7 I CB 1.611 39.537 38.000 -0.123 0.000 1.288 7 I HN 0.498 nan 8.210 nan 0.000 0.444 8 I N 5.966 126.451 120.570 -0.143 0.000 2.315 8 I HA 0.622 4.793 4.170 0.001 0.000 0.291 8 I C 0.448 176.516 176.117 -0.081 0.000 1.006 8 I CA -0.330 60.906 61.300 -0.106 0.000 1.265 8 I CB 1.047 39.041 38.000 -0.009 0.000 1.387 8 I HN 0.796 nan 8.210 nan 0.000 0.475 9 G N 7.401 116.136 108.800 -0.108 0.000 2.551 9 G HA2 -0.043 3.918 3.960 0.001 0.000 0.604 9 G HA3 -0.043 3.918 3.960 0.001 0.000 0.604 9 G C -2.850 172.004 174.900 -0.077 0.000 1.116 9 G CA -1.010 44.045 45.100 -0.076 0.000 1.285 9 G HN 0.426 nan 8.290 nan 0.000 0.586 10 P HA 0.320 nan 4.420 nan 0.000 0.220 10 P C 1.198 178.473 177.300 -0.043 0.000 1.778 10 P CA 0.690 63.748 63.100 -0.071 0.000 0.912 10 P CB 0.471 32.122 31.700 -0.083 0.000 1.861 11 G N 0.423 109.203 108.800 -0.033 0.000 2.510 11 G HA2 0.369 4.330 3.960 0.001 0.000 0.280 11 G HA3 0.369 4.330 3.960 0.001 0.000 0.280 11 G C 1.201 176.091 174.900 -0.017 0.000 1.386 11 G CA -0.021 45.067 45.100 -0.020 0.000 1.047 11 G HN 0.184 nan 8.290 nan 0.000 0.527 12 A N -1.311 121.497 122.820 -0.020 0.000 1.869 12 A HA -0.097 4.224 4.320 0.001 0.000 0.218 12 A C 2.563 180.159 177.584 0.019 0.000 1.203 12 A CA 2.568 54.594 52.037 -0.017 0.000 0.638 12 A CB -1.003 17.963 19.000 -0.057 0.000 0.831 12 A HN 0.544 nan 8.150 nan 0.000 0.450 13 V N -0.267 119.654 119.914 0.012 0.000 2.270 13 V HA -0.143 3.978 4.120 0.001 0.000 0.245 13 V C 2.886 178.985 176.094 0.009 0.000 1.043 13 V CA 2.032 64.346 62.300 0.023 0.000 1.014 13 V CB -1.646 30.184 31.823 0.012 0.000 0.645 13 V HN 0.654 nan 8.190 nan 0.000 0.447 14 G N -0.148 108.643 108.800 -0.015 0.000 2.529 14 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 14 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 14 G C 1.690 176.558 174.900 -0.052 0.000 1.177 14 G CA 1.855 46.933 45.100 -0.037 0.000 0.773 14 G HN 0.482 nan 8.290 nan 0.000 0.573 15 T N 0.855 115.377 114.554 -0.053 0.000 2.708 15 T HA -0.125 4.226 4.350 0.001 0.000 0.266 15 T C 2.605 177.189 174.700 -0.192 0.000 1.037 15 T CA 1.815 63.854 62.100 -0.102 0.000 1.146 15 T CB -0.656 68.180 68.868 -0.054 0.000 0.865 15 T HN 0.310 nan 8.240 nan 0.000 0.435 16 T N 2.274 116.774 114.554 -0.090 0.000 2.684 16 T HA -0.035 4.316 4.350 0.001 0.000 0.267 16 T C 1.981 176.665 174.700 -0.027 0.000 1.036 16 T CA 1.094 63.157 62.100 -0.062 0.000 1.148 16 T CB -0.475 68.434 68.868 0.068 0.000 0.863 16 T HN 0.340 nan 8.240 nan 0.000 0.436 17 I N 1.170 121.738 120.570 -0.003 0.000 2.179 17 I HA -0.169 4.002 4.170 0.001 0.000 0.242 17 I C 2.928 179.032 176.117 -0.023 0.000 1.088 17 I CA 1.186 62.498 61.300 0.019 0.000 1.357 17 I CB -0.487 37.531 38.000 0.031 0.000 1.051 17 I HN 0.198 nan 8.210 nan 0.000 0.409 18 A N -0.035 122.749 122.820 -0.061 0.000 1.930 18 A HA -0.263 4.057 4.320 0.001 0.000 0.217 18 A C 2.289 179.806 177.584 -0.112 0.000 1.175 18 A CA 1.376 53.364 52.037 -0.082 0.000 0.627 18 A CB -0.950 17.994 19.000 -0.094 0.000 0.815 18 A HN 0.516 nan 8.150 nan 0.000 0.443 19 Y N 0.737 120.865 120.300 -0.287 0.000 2.163 19 Y HA -0.165 4.385 4.550 0.001 0.000 0.288 19 Y C 2.365 178.138 175.900 -0.210 0.000 1.136 19 Y CA 2.088 59.984 58.100 -0.340 0.000 1.147 19 Y CB 0.011 38.027 38.460 -0.740 0.000 0.987 19 Y HN 0.312 nan 8.280 nan 0.000 0.509 20 E N 0.431 120.565 120.200 -0.110 0.000 2.047 20 E HA -0.170 4.181 4.350 0.001 0.000 0.191 20 E C 2.418 178.905 176.600 -0.187 0.000 0.987 20 E CA 1.265 57.582 56.400 -0.138 0.000 0.799 20 E CB -0.646 29.022 29.700 -0.053 0.000 0.752 20 E HN 0.520 nan 8.360 nan 0.000 0.449 21 L N 0.816 121.965 121.223 -0.123 0.000 2.043 21 L HA -0.254 4.086 4.340 0.001 0.000 0.212 21 L C 2.752 179.540 176.870 -0.137 0.000 1.075 21 L CA 1.555 56.335 54.840 -0.099 0.000 0.752 21 L CB -0.613 41.428 42.059 -0.030 0.000 0.891 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 Q N -0.414 119.269 119.800 -0.194 0.000 2.364 22 Q HA -0.244 4.096 4.340 0.001 0.000 0.209 22 Q C 2.029 177.874 176.000 -0.257 0.000 0.977 22 Q CA 1.112 56.786 55.803 -0.214 0.000 0.885 22 Q CB 0.183 28.767 28.738 -0.258 0.000 0.941 22 Q HN 0.371 nan 8.270 nan 0.000 0.464 23 Q N -1.125 118.489 119.800 -0.310 0.000 2.389 23 Q HA -0.024 4.317 4.340 0.001 0.000 0.204 23 Q C 1.521 177.418 176.000 -0.171 0.000 0.944 23 Q CA 1.257 56.892 55.803 -0.281 0.000 0.908 23 Q CB 0.540 29.083 28.738 -0.324 0.000 1.002 23 Q HN 0.469 nan 8.270 nan 0.000 0.493 24 S N -2.168 113.447 115.700 -0.142 0.000 2.741 24 S HA 0.214 4.685 4.470 0.001 0.000 0.245 24 S C 0.516 175.071 174.600 -0.074 0.000 1.083 24 S CA -0.342 57.799 58.200 -0.099 0.000 0.873 24 S CB 0.280 63.426 63.200 -0.091 0.000 0.814 24 S HN 0.154 nan 8.310 nan 0.000 0.476 25 L N 3.476 124.659 121.223 -0.067 0.000 2.494 25 L HA 0.457 4.798 4.340 0.001 0.000 0.251 25 L C -2.180 174.666 176.870 -0.041 0.000 1.119 25 L CA -1.849 52.977 54.840 -0.022 0.000 1.026 25 L CB 0.963 43.033 42.059 0.018 0.000 1.370 25 L HN 0.119 nan 8.230 nan 0.000 0.426 26 P HA -0.122 nan 4.420 nan 0.000 0.244 26 P C 0.743 177.881 177.300 -0.270 0.000 1.211 26 P CA 0.994 63.979 63.100 -0.191 0.000 0.760 26 P CB 0.081 31.641 31.700 -0.233 0.000 0.961 27 H N -1.216 117.858 119.070 0.008 0.000 2.575 27 H HA 0.138 4.695 4.556 0.001 0.000 0.267 27 H C 0.320 175.694 175.328 0.078 0.000 0.966 27 H CA 0.321 56.394 56.048 0.042 0.000 1.165 27 H CB -0.129 29.662 29.762 0.049 0.000 1.433 27 H HN 0.058 nan 8.280 nan 0.000 0.544 28 T N 2.274 116.900 114.554 0.121 0.000 2.891 28 T HA 0.014 4.364 4.350 0.001 0.000 0.296 28 T C 0.462 175.186 174.700 0.039 0.000 1.025 28 T CA 0.777 62.923 62.100 0.076 0.000 1.149 28 T CB 0.449 69.323 68.868 0.011 0.000 1.007 28 T HN 0.150 nan 8.240 nan 0.000 0.528 29 T N 4.188 118.742 114.554 -0.001 0.000 2.807 29 T HA 0.506 4.856 4.350 0.001 0.000 0.279 29 T C -0.545 174.069 174.700 -0.144 0.000 0.993 29 T CA -0.726 61.352 62.100 -0.036 0.000 0.970 29 T CB 1.365 70.267 68.868 0.057 0.000 0.950 29 T HN 0.359 nan 8.240 nan 0.000 0.441 30 L N 4.513 125.669 121.223 -0.112 0.000 2.295 30 L HA 0.705 5.046 4.340 0.001 0.000 0.285 30 L C -1.221 175.551 176.870 -0.164 0.000 1.035 30 L CA -0.433 54.323 54.840 -0.139 0.000 0.806 30 L CB 0.394 42.388 42.059 -0.108 0.000 1.214 30 L HN 0.626 nan 8.230 nan 0.000 0.426 31 I N 4.674 125.112 120.570 -0.220 0.000 2.533 31 I HA 0.758 4.928 4.170 0.001 0.000 0.290 31 I C 0.247 176.104 176.117 -0.433 0.000 1.056 31 I CA -0.434 60.679 61.300 -0.311 0.000 1.057 31 I CB 1.945 39.764 38.000 -0.302 0.000 1.240 31 I HN 0.752 nan 8.210 nan 0.000 0.423 32 G N 3.668 112.118 108.800 -0.582 0.000 2.870 32 G HA2 0.428 4.389 3.960 0.001 0.000 0.299 32 G HA3 0.428 4.389 3.960 0.001 0.000 0.299 32 G C 0.094 174.440 174.900 -0.924 0.000 1.324 32 G CA -0.517 44.177 45.100 -0.677 0.000 0.808 32 G HN 0.511 nan 8.290 nan 0.000 0.535 33 R N -0.914 119.234 120.500 -0.587 0.000 2.094 33 R HA -0.017 4.324 4.340 0.001 0.000 0.239 33 R C 0.508 176.449 176.300 -0.597 0.000 1.137 33 R CA 1.500 57.280 56.100 -0.533 0.000 0.943 33 R CB -0.197 29.696 30.300 -0.679 0.000 0.850 33 R HN 0.569 nan 8.270 nan 0.000 0.433 34 H N -1.895 117.107 119.070 -0.113 0.000 2.679 34 H HA 0.457 5.014 4.556 0.001 0.000 0.367 34 H C -0.735 174.539 175.328 -0.089 0.000 1.162 34 H CA -0.896 55.110 56.048 -0.070 0.000 1.181 34 H CB 1.551 31.291 29.762 -0.038 0.000 1.693 34 H HN 0.226 nan 8.280 nan 0.000 0.538 35 A N 2.224 125.085 122.820 0.068 0.000 2.520 35 A HA 0.393 4.714 4.320 0.001 0.000 0.245 35 A C 0.373 177.973 177.584 0.027 0.000 1.072 35 A CA 0.207 52.256 52.037 0.020 0.000 0.761 35 A CB -0.296 18.714 19.000 0.017 0.000 1.004 35 A HN 0.826 nan 8.150 nan 0.000 0.499 36 K N 0.083 120.483 120.400 0.000 0.000 2.672 36 K HA 0.618 4.938 4.320 0.001 0.000 0.295 36 K C -1.333 175.258 176.600 -0.014 0.000 1.042 36 K CA -0.811 55.473 56.287 -0.004 0.000 0.869 36 K CB 0.874 33.375 32.500 0.002 0.000 1.541 36 K HN 0.297 nan 8.250 nan 0.000 0.396 37 T N 1.539 116.085 114.554 -0.014 0.000 2.815 37 T HA 0.465 4.815 4.350 0.001 0.000 0.289 37 T C -0.256 174.434 174.700 -0.018 0.000 1.000 37 T CA -0.650 61.441 62.100 -0.016 0.000 0.958 37 T CB 0.274 69.134 68.868 -0.013 0.000 0.944 37 T HN 0.389 nan 8.240 nan 0.000 0.442 38 I N 2.808 123.366 120.570 -0.019 0.000 2.428 38 I HA 0.280 4.450 4.170 0.001 0.000 0.296 38 I C 0.558 176.661 176.117 -0.024 0.000 0.985 38 I CA -0.669 60.620 61.300 -0.017 0.000 1.260 38 I CB 1.480 39.472 38.000 -0.013 0.000 1.389 38 I HN 0.504 nan 8.210 nan 0.000 0.484 39 T N 5.410 119.939 114.554 -0.042 0.000 2.806 39 T HA 0.299 4.649 4.350 0.001 0.000 0.290 39 T C -0.824 173.797 174.700 -0.131 0.000 0.966 39 T CA -0.128 61.903 62.100 -0.116 0.000 1.060 39 T CB 0.555 69.343 68.868 -0.132 0.000 0.927 39 T HN 0.335 nan 8.240 nan 0.000 0.485 40 Y N 2.495 122.547 120.300 -0.414 0.000 2.462 40 Y HA 0.559 5.109 4.550 0.001 0.000 0.346 40 Y C -1.825 173.708 175.900 -0.612 0.000 0.976 40 Y CA -1.681 56.160 58.100 -0.431 0.000 1.044 40 Y CB 1.472 39.676 38.460 -0.427 0.000 1.230 40 Y HN 0.658 nan 8.280 nan 0.000 0.455 41 Y N 3.421 123.020 120.300 -1.167 0.000 2.329 41 Y HA 0.184 4.735 4.550 0.001 0.000 0.328 41 Y C 1.208 176.527 175.900 -0.969 0.000 0.992 41 Y CA -0.378 57.262 58.100 -0.767 0.000 1.151 41 Y CB 2.232 40.436 38.460 -0.427 0.000 1.150 41 Y HN 0.751 nan 8.280 nan 0.000 0.450 42 T N -1.001 113.289 114.554 -0.439 0.000 2.881 42 T HA 0.011 4.362 4.350 0.001 0.000 0.270 42 T C 0.435 175.235 174.700 0.168 0.000 1.068 42 T CA 0.845 62.912 62.100 -0.055 0.000 1.131 42 T CB -0.064 68.904 68.868 0.166 0.000 0.871 42 T HN 0.322 nan 8.240 nan 0.000 0.479 43 V N 0.972 120.924 119.914 0.063 0.000 3.167 43 V HA 0.427 4.548 4.120 0.001 0.000 0.293 43 V C -2.777 173.310 176.094 -0.011 0.000 1.379 43 V CA -2.319 60.026 62.300 0.075 0.000 1.019 43 V CB 2.573 34.473 31.823 0.130 0.000 1.115 43 V HN 0.018 nan 8.190 nan 0.000 0.442 44 P HA 0.218 nan 4.420 nan 0.000 0.266 44 P C -0.003 177.154 177.300 -0.239 0.000 1.195 44 P CA 0.731 63.675 63.100 -0.260 0.000 0.768 44 P CB 0.063 31.648 31.700 -0.191 0.000 0.838 45 H N -1.376 117.557 119.070 -0.229 0.000 3.612 45 H HA -0.240 4.317 4.556 0.001 0.000 0.212 45 H C 0.690 176.023 175.328 0.009 0.000 1.041 45 H CA 0.887 56.855 56.048 -0.133 0.000 1.205 45 H CB -2.073 27.647 29.762 -0.070 0.000 1.159 45 H HN 0.623 nan 8.280 nan 0.000 0.323 46 A N 2.410 125.312 122.820 0.136 0.000 2.536 46 A HA 0.272 4.593 4.320 0.001 0.000 0.234 46 A C -1.251 176.483 177.584 0.249 0.000 1.076 46 A CA -0.266 51.879 52.037 0.179 0.000 0.769 46 A CB 0.010 19.099 19.000 0.149 0.000 1.020 46 A HN 0.138 nan 8.150 nan 0.000 0.508 47 P HA 0.224 nan 4.420 nan 0.000 0.267 47 P C -0.358 176.968 177.300 0.042 0.000 1.201 47 P CA 0.404 63.577 63.100 0.122 0.000 0.775 47 P CB 0.339 32.081 31.700 0.071 0.000 0.854 48 A N 2.321 125.119 122.820 -0.037 0.000 2.366 48 A HA 0.293 4.614 4.320 0.001 0.000 0.272 48 A C 0.234 177.658 177.584 -0.268 0.000 1.135 48 A CA -0.015 51.781 52.037 -0.401 0.000 0.804 48 A CB -0.225 18.604 19.000 -0.285 0.000 1.064 48 A HN 0.502 nan 8.150 nan 0.000 0.499 49 Q N 0.920 120.513 119.800 -0.346 0.000 2.306 49 Q HA 0.464 4.805 4.340 0.001 0.000 0.265 49 Q C -1.333 174.607 176.000 -0.100 0.000 1.022 49 Q CA -0.323 55.399 55.803 -0.135 0.000 0.853 49 Q CB 1.734 30.401 28.738 -0.118 0.000 1.327 49 Q HN 0.732 nan 8.270 nan 0.000 0.449 50 D N 1.552 121.947 120.400 -0.008 0.000 2.177 50 D HA 0.475 5.116 4.640 0.001 0.000 0.247 50 D C -1.003 175.325 176.300 0.047 0.000 1.063 50 D CA -0.136 53.863 54.000 -0.001 0.000 0.867 50 D CB 1.033 41.832 40.800 -0.002 0.000 1.168 50 D HN 0.463 nan 8.370 nan 0.000 0.445 51 I N 2.069 122.654 120.570 0.024 0.000 2.534 51 I HA 0.239 4.410 4.170 0.001 0.000 0.288 51 I C -1.020 175.094 176.117 -0.005 0.000 1.077 51 I CA -0.841 60.475 61.300 0.027 0.000 1.051 51 I CB 1.648 39.671 38.000 0.038 0.000 1.234 51 I HN -0.009 nan 8.210 nan 0.000 0.425 52 V N 7.721 127.628 119.914 -0.010 0.000 2.555 52 V HA 0.170 4.291 4.120 0.001 0.000 0.286 52 V C -0.015 176.058 176.094 -0.035 0.000 1.044 52 V CA -0.137 62.152 62.300 -0.019 0.000 1.026 52 V CB 1.291 33.106 31.823 -0.013 0.000 0.981 52 V HN 0.426 nan 8.190 nan 0.000 0.480 53 V N 6.175 126.065 119.914 -0.042 0.000 2.417 53 V HA 0.386 4.506 4.120 0.001 0.000 0.291 53 V C 0.131 176.184 176.094 -0.068 0.000 1.024 53 V CA -0.940 61.319 62.300 -0.069 0.000 0.861 53 V CB 1.608 33.385 31.823 -0.077 0.000 0.985 53 V HN 0.789 nan 8.190 nan 0.000 0.436 54 K N 2.849 123.196 120.400 -0.088 0.000 2.156 54 K HA 0.563 4.884 4.320 0.001 0.000 0.271 54 K C 0.600 177.109 176.600 -0.152 0.000 0.995 54 K CA -0.280 55.961 56.287 -0.077 0.000 0.890 54 K CB 1.595 34.076 32.500 -0.033 0.000 1.073 54 K HN 0.903 nan 8.250 nan 0.000 0.454 55 G N 1.317 110.047 108.800 -0.116 0.000 2.544 55 G HA2 -0.057 3.904 3.960 0.001 0.000 0.242 55 G HA3 -0.057 3.904 3.960 0.001 0.000 0.242 55 G C 0.307 175.117 174.900 -0.149 0.000 1.247 55 G CA -0.082 44.914 45.100 -0.173 0.000 0.840 55 G HN 0.659 nan 8.290 nan 0.000 0.578 56 Y N -0.093 120.105 120.300 -0.169 0.000 2.241 56 Y HA -0.164 4.386 4.550 0.001 0.000 0.286 56 Y C 2.781 178.649 175.900 -0.053 0.000 1.166 56 Y CA 1.962 59.952 58.100 -0.184 0.000 1.203 56 Y CB 0.034 38.214 38.460 -0.467 0.000 0.977 56 Y HN 0.647 nan 8.280 nan 0.000 0.529 57 E N -0.640 119.634 120.200 0.123 0.000 2.385 57 E HA -0.101 4.250 4.350 0.001 0.000 0.194 57 E C 1.087 177.719 176.600 0.055 0.000 1.013 57 E CA 0.588 57.035 56.400 0.080 0.000 0.866 57 E CB 0.017 29.755 29.700 0.063 0.000 0.832 57 E HN 0.525 nan 8.360 nan 0.000 0.500 58 D N 0.489 120.916 120.400 0.046 0.000 2.312 58 D HA -0.049 4.592 4.640 0.001 0.000 0.211 58 D C 0.407 176.743 176.300 0.060 0.000 0.964 58 D CA 0.482 54.506 54.000 0.040 0.000 0.877 58 D CB 0.315 41.130 40.800 0.025 0.000 0.924 58 D HN -0.027 nan 8.370 nan 0.000 0.515 59 V N 1.434 121.401 119.914 0.088 0.000 2.383 59 V HA 0.262 4.383 4.120 0.001 0.000 0.275 59 V C 1.050 177.220 176.094 0.127 0.000 1.036 59 V CA -0.088 62.293 62.300 0.135 0.000 0.889 59 V CB 1.401 33.351 31.823 0.211 0.000 0.985 59 V HN 0.132 nan 8.190 nan 0.000 0.459 60 T N -0.150 114.459 114.554 0.091 0.000 3.337 60 T HA 0.215 4.566 4.350 0.001 0.000 0.299 60 T C 0.154 174.873 174.700 0.031 0.000 0.998 60 T CA -0.568 61.575 62.100 0.071 0.000 0.948 60 T CB -0.367 68.528 68.868 0.045 0.000 1.170 60 T HN 0.686 nan 8.240 nan 0.000 0.508 61 N N 0.813 119.502 118.700 -0.019 0.000 2.531 61 N HA 0.503 5.244 4.740 0.001 0.000 0.290 61 N C -0.654 174.753 175.510 -0.171 0.000 1.257 61 N CA -0.530 52.437 53.050 -0.138 0.000 0.863 61 N CB 1.962 40.278 38.487 -0.284 0.000 1.320 61 N HN 0.256 nan 8.380 nan 0.000 0.538 62 T N -2.694 111.740 114.554 -0.200 0.000 2.952 62 T HA 0.698 5.048 4.350 0.001 0.000 0.286 62 T C -0.663 173.859 174.700 -0.297 0.000 1.024 62 T CA -0.600 61.463 62.100 -0.061 0.000 1.029 62 T CB 0.657 69.616 68.868 0.152 0.000 1.094 62 T HN 0.399 nan 8.240 nan 0.000 0.515 63 F N -0.202 119.765 119.950 0.028 0.000 2.577 63 F HA 0.422 4.950 4.527 0.001 0.000 0.318 63 F C 1.022 176.775 175.800 -0.079 0.000 1.065 63 F CA -1.101 56.897 58.000 -0.004 0.000 0.929 63 F CB 1.963 40.937 39.000 -0.043 0.000 1.237 63 F HN 0.554 nan 8.300 nan 0.000 0.468 64 D N 0.503 121.014 120.400 0.184 0.000 2.249 64 D HA 0.059 4.700 4.640 0.001 0.000 0.205 64 D C -0.039 176.237 176.300 -0.040 0.000 0.962 64 D CA 1.260 55.315 54.000 0.093 0.000 0.860 64 D CB 0.644 41.538 40.800 0.157 0.000 0.955 64 D HN 0.015 nan 8.370 nan 0.000 0.505 65 V N 2.118 122.018 119.914 -0.024 0.000 2.623 65 V HA 0.264 4.385 4.120 0.001 0.000 0.304 65 V C -0.696 175.290 176.094 -0.181 0.000 1.054 65 V CA -0.750 61.449 62.300 -0.169 0.000 0.882 65 V CB 2.925 34.597 31.823 -0.252 0.000 1.002 65 V HN -0.092 nan 8.190 nan 0.000 0.424 66 I N 5.625 126.048 120.570 -0.245 0.000 2.410 66 I HA 0.487 4.658 4.170 0.001 0.000 0.286 66 I C -0.239 175.742 176.117 -0.225 0.000 1.009 66 I CA -0.532 60.623 61.300 -0.242 0.000 1.111 66 I CB 1.755 39.616 38.000 -0.231 0.000 1.262 66 I HN 0.467 nan 8.210 nan 0.000 0.443 67 I N 6.906 127.356 120.570 -0.200 0.000 2.297 67 I HA 0.345 4.516 4.170 0.001 0.000 0.291 67 I C 0.126 176.176 176.117 -0.111 0.000 1.033 67 I CA -0.316 60.895 61.300 -0.147 0.000 1.253 67 I CB 0.977 38.914 38.000 -0.106 0.000 1.396 67 I HN 0.324 nan 8.210 nan 0.000 0.476 68 I N 6.388 126.906 120.570 -0.087 0.000 2.297 68 I HA 0.325 4.495 4.170 0.001 0.000 0.291 68 I C 0.655 176.743 176.117 -0.048 0.000 1.033 68 I CA -0.057 61.209 61.300 -0.058 0.000 1.253 68 I CB 1.365 39.341 38.000 -0.039 0.000 1.396 68 I HN 0.655 nan 8.210 nan 0.000 0.476 69 A N 7.159 129.952 122.820 -0.046 0.000 2.911 69 A HA 0.505 4.826 4.320 0.001 0.000 0.304 69 A C 0.123 177.681 177.584 -0.042 0.000 1.144 69 A CA -0.383 51.630 52.037 -0.041 0.000 0.988 69 A CB -0.130 18.848 19.000 -0.037 0.000 1.141 69 A HN 0.516 nan 8.150 nan 0.000 0.552 70 V N -3.430 116.457 119.914 -0.045 0.000 3.234 70 V HA 0.575 4.696 4.120 0.001 0.000 0.317 70 V C -0.023 176.009 176.094 -0.103 0.000 1.081 70 V CA -1.399 60.866 62.300 -0.058 0.000 1.037 70 V CB 0.733 32.534 31.823 -0.037 0.000 1.148 70 V HN 0.230 nan 8.190 nan 0.000 0.453 71 K N 0.956 121.252 120.400 -0.173 0.000 2.414 71 K HA 0.192 4.513 4.320 0.001 0.000 0.272 71 K C 1.533 177.933 176.600 -0.333 0.000 0.993 71 K CA 0.703 56.804 56.287 -0.310 0.000 0.964 71 K CB 0.539 32.662 32.500 -0.628 0.000 0.925 71 K HN 0.935 nan 8.250 nan 0.000 0.487 72 T N 2.028 116.439 114.554 -0.238 0.000 2.594 72 T HA -0.223 4.127 4.350 0.001 0.000 0.266 72 T C 1.448 176.073 174.700 -0.125 0.000 1.070 72 T CA 2.157 64.180 62.100 -0.129 0.000 1.166 72 T CB -0.467 68.386 68.868 -0.024 0.000 0.862 72 T HN 0.671 nan 8.240 nan 0.000 0.436 73 H N 0.683 119.760 119.070 0.013 0.000 2.563 73 H HA 0.142 4.699 4.556 0.002 0.000 0.272 73 H C 1.437 176.769 175.328 0.007 0.000 1.005 73 H CA 0.563 56.616 56.048 0.007 0.000 1.171 73 H CB -0.254 29.519 29.762 0.019 0.000 1.351 73 H HN 0.508 nan 8.280 nan 0.000 0.602 74 Q N 0.153 119.853 119.800 -0.166 0.000 2.319 74 Q HA 0.094 4.435 4.340 0.001 0.000 0.209 74 Q C 1.930 177.922 176.000 -0.013 0.000 0.884 74 Q CA -0.191 55.585 55.803 -0.045 0.000 0.938 74 Q CB 0.460 29.156 28.738 -0.071 0.000 1.098 74 Q HN 0.207 nan 8.270 nan 0.000 0.517 75 L N 1.580 122.782 121.223 -0.035 0.000 2.012 75 L HA -0.215 4.126 4.340 0.001 0.000 0.210 75 L C 1.418 178.290 176.870 0.004 0.000 1.073 75 L CA 1.991 56.822 54.840 -0.015 0.000 0.748 75 L CB -0.320 41.720 42.059 -0.032 0.000 0.891 75 L HN 0.105 nan 8.230 nan 0.000 0.431 76 D N -0.080 120.313 120.400 -0.012 0.000 2.116 76 D HA -0.223 4.418 4.640 0.001 0.000 0.193 76 D C 2.135 178.439 176.300 0.007 0.000 0.998 76 D CA 1.705 55.705 54.000 -0.001 0.000 0.836 76 D CB -0.283 40.510 40.800 -0.012 0.000 0.951 76 D HN 0.519 nan 8.370 nan 0.000 0.449 77 A N 0.320 123.149 122.820 0.015 0.000 2.067 77 A HA -0.066 4.255 4.320 0.001 0.000 0.219 77 A C 2.439 180.038 177.584 0.024 0.000 1.158 77 A CA 0.715 52.761 52.037 0.015 0.000 0.661 77 A CB -0.326 18.702 19.000 0.048 0.000 0.801 77 A HN 0.156 nan 8.150 nan 0.000 0.452 78 V N 0.133 120.082 119.914 0.059 0.000 2.591 78 V HA -0.197 3.923 4.120 0.001 0.000 0.249 78 V C 2.326 178.452 176.094 0.054 0.000 1.053 78 V CA 1.523 63.885 62.300 0.104 0.000 1.068 78 V CB -0.583 31.305 31.823 0.108 0.000 0.689 78 V HN 0.583 nan 8.190 nan 0.000 0.462 79 I N 0.576 121.162 120.570 0.026 0.000 2.194 79 I HA -0.195 3.975 4.170 0.001 0.000 0.246 79 I C -0.256 175.866 176.117 0.008 0.000 1.093 79 I CA 1.773 63.101 61.300 0.046 0.000 1.355 79 I CB -1.505 36.531 38.000 0.060 0.000 1.046 79 I HN 0.377 nan 8.210 nan 0.000 0.413 80 P HA -0.130 nan 4.420 nan 0.000 0.226 80 P C 1.307 178.557 177.300 -0.084 0.000 1.153 80 P CA 1.333 64.359 63.100 -0.124 0.000 0.777 80 P CB -0.191 31.369 31.700 -0.232 0.000 0.794 81 H N -1.137 117.924 119.070 -0.016 0.000 2.470 81 H HA 0.092 4.649 4.556 0.001 0.000 0.289 81 H C 1.969 177.378 175.328 0.135 0.000 1.033 81 H CA 0.826 56.867 56.048 -0.012 0.000 1.331 81 H CB -0.598 28.940 29.762 -0.374 0.000 1.414 81 H HN 0.182 nan 8.280 nan 0.000 0.545 82 L N 0.314 121.661 121.223 0.206 0.000 2.093 82 L HA -0.139 4.202 4.340 0.001 0.000 0.208 82 L C 2.452 179.481 176.870 0.265 0.000 1.085 82 L CA 1.173 56.122 54.840 0.182 0.000 0.755 82 L CB -0.608 41.568 42.059 0.194 0.000 0.904 82 L HN 0.204 nan 8.230 nan 0.000 0.435 83 T N -0.863 113.831 114.554 0.233 0.000 2.685 83 T HA -0.266 4.085 4.350 0.001 0.000 0.268 83 T C 1.516 176.144 174.700 -0.120 0.000 1.034 83 T CA 1.897 64.018 62.100 0.035 0.000 1.149 83 T CB -0.368 68.369 68.868 -0.219 0.000 0.860 83 T HN 0.332 nan 8.240 nan 0.000 0.449 84 Y N -0.057 120.333 120.300 0.149 0.000 2.503 84 Y HA 0.356 4.907 4.550 0.001 0.000 0.278 84 Y C 2.042 178.034 175.900 0.154 0.000 1.111 84 Y CA 0.147 58.329 58.100 0.137 0.000 1.270 84 Y CB -0.002 38.529 38.460 0.118 0.000 1.063 84 Y HN 0.116 nan 8.280 nan 0.000 0.548 85 L N -0.989 120.405 121.223 0.285 0.000 2.513 85 L HA 0.322 4.663 4.340 0.001 0.000 0.222 85 L C 0.962 177.939 176.870 0.179 0.000 1.096 85 L CA -0.105 54.901 54.840 0.277 0.000 0.857 85 L CB -0.107 42.119 42.059 0.278 0.000 1.026 85 L HN 0.037 nan 8.230 nan 0.000 0.469 86 A N -0.429 122.402 122.820 0.017 0.000 2.306 86 A HA 0.546 4.867 4.320 0.001 0.000 0.330 86 A C -0.588 176.975 177.584 -0.035 0.000 1.146 86 A CA -0.480 51.429 52.037 -0.214 0.000 0.827 86 A CB 0.397 18.938 19.000 -0.765 0.000 1.178 86 A HN 0.408 nan 8.150 nan 0.000 0.490 87 H N -1.630 117.461 119.070 0.035 0.000 2.669 87 H HA 0.570 5.126 4.556 0.001 0.000 0.318 87 H C 0.822 176.261 175.328 0.184 0.000 1.429 87 H CA -0.057 56.055 56.048 0.107 0.000 1.460 87 H CB 0.416 30.209 29.762 0.052 0.000 1.784 87 H HN 0.625 nan 8.280 nan 0.000 0.750 88 E N -0.755 119.665 120.200 0.368 0.000 2.160 88 E HA -0.206 4.145 4.350 0.001 0.000 0.195 88 E C 0.289 177.046 176.600 0.262 0.000 0.991 88 E CA 1.600 58.176 56.400 0.292 0.000 0.810 88 E CB 0.027 29.833 29.700 0.178 0.000 0.742 88 E HN 0.658 nan 8.360 nan 0.000 0.466 89 D N -0.003 120.571 120.400 0.289 0.000 2.398 89 D HA 0.031 4.672 4.640 0.001 0.000 0.210 89 D C -0.275 176.043 176.300 0.030 0.000 1.094 89 D CA 0.089 54.195 54.000 0.177 0.000 0.839 89 D CB 0.557 41.479 40.800 0.203 0.000 0.963 89 D HN 0.017 nan 8.370 nan 0.000 0.506 90 T N 1.926 116.326 114.554 -0.257 0.000 2.923 90 T HA -0.048 4.302 4.350 0.001 0.000 0.304 90 T C 0.312 174.877 174.700 -0.225 0.000 1.044 90 T CA -0.078 61.779 62.100 -0.405 0.000 1.141 90 T CB 0.699 69.193 68.868 -0.624 0.000 1.023 90 T HN 0.007 nan 8.240 nan 0.000 0.533 91 L N 6.029 127.143 121.223 -0.180 0.000 2.315 91 L HA 0.358 4.699 4.340 0.001 0.000 0.283 91 L C -0.523 176.210 176.870 -0.227 0.000 1.089 91 L CA 0.017 54.758 54.840 -0.166 0.000 0.833 91 L CB -0.032 41.931 42.059 -0.159 0.000 1.170 91 L HN 0.480 nan 8.230 nan 0.000 0.442 92 I N 7.415 127.871 120.570 -0.191 0.000 2.312 92 I HA 0.272 4.442 4.170 0.001 0.000 0.290 92 I C -0.151 175.881 176.117 -0.141 0.000 1.008 92 I CA -0.245 60.939 61.300 -0.193 0.000 1.226 92 I CB 0.992 38.887 38.000 -0.176 0.000 1.371 92 I HN 0.569 nan 8.210 nan 0.000 0.468 93 I N 6.781 127.251 120.570 -0.166 0.000 2.330 93 I HA 0.272 4.443 4.170 0.001 0.000 0.289 93 I C 0.099 176.168 176.117 -0.080 0.000 1.001 93 I CA -0.489 60.737 61.300 -0.123 0.000 1.193 93 I CB 1.347 39.245 38.000 -0.170 0.000 1.345 93 I HN 0.261 nan 8.210 nan 0.000 0.461 94 L N 6.686 127.882 121.223 -0.044 0.000 2.385 94 L HA 0.349 4.690 4.340 0.001 0.000 0.285 94 L C 0.720 177.571 176.870 -0.031 0.000 1.125 94 L CA -0.279 54.542 54.840 -0.031 0.000 0.890 94 L CB 0.557 42.609 42.059 -0.011 0.000 1.251 94 L HN 0.696 nan 8.230 nan 0.000 0.445 95 A N 5.752 128.551 122.820 -0.035 0.000 3.015 95 A HA 0.461 4.782 4.320 0.001 0.000 0.293 95 A C 0.160 177.719 177.584 -0.042 0.000 1.572 95 A CA -0.306 51.715 52.037 -0.028 0.000 1.274 95 A CB -0.019 18.973 19.000 -0.013 0.000 1.156 95 A HN 0.801 nan 8.150 nan 0.000 0.562 96 Q N 0.386 120.152 119.800 -0.056 0.000 2.648 96 Q HA 0.413 4.754 4.340 0.001 0.000 0.300 96 Q C -1.335 174.607 176.000 -0.097 0.000 0.954 96 Q CA -1.174 54.587 55.803 -0.070 0.000 0.757 96 Q CB 0.684 29.383 28.738 -0.064 0.000 1.482 96 Q HN 0.312 nan 8.270 nan 0.000 0.437 97 N N -0.346 118.293 118.700 -0.102 0.000 2.408 97 N HA 0.519 5.259 4.740 0.001 0.000 0.260 97 N C 0.518 175.930 175.510 -0.164 0.000 1.242 97 N CA 1.253 54.222 53.050 -0.134 0.000 0.959 97 N CB 0.694 39.119 38.487 -0.103 0.000 1.201 97 N HN 0.947 nan 8.380 nan 0.000 0.511 98 G N -0.467 108.186 108.800 -0.244 0.000 2.601 98 G HA2 -0.296 3.664 3.960 0.001 0.000 0.252 98 G HA3 -0.296 3.664 3.960 0.001 0.000 0.252 98 G C -0.526 174.113 174.900 -0.436 0.000 1.294 98 G CA -0.092 44.791 45.100 -0.362 0.000 0.912 98 G HN 0.507 nan 8.290 nan 0.000 0.574 104 H N 0.623 119.710 119.070 0.028 0.000 2.563 104 H HA 0.285 4.842 4.556 0.001 0.000 0.272 104 H C 0.728 176.076 175.328 0.034 0.000 1.005 104 H CA 1.144 57.207 56.048 0.024 0.000 1.171 104 H CB 0.122 29.900 29.762 0.027 0.000 1.351 104 H HN 0.254 nan 8.280 nan 0.000 0.602 105 I N 2.973 123.628 120.570 0.142 0.000 2.301 105 I HA 0.116 4.287 4.170 0.001 0.000 0.292 105 I C -1.952 174.239 176.117 0.124 0.000 1.046 105 I CA -2.338 59.059 61.300 0.161 0.000 1.282 105 I CB 0.870 38.974 38.000 0.173 0.000 1.409 105 I HN -0.022 nan 8.210 nan 0.000 0.484 106 P HA 0.285 nan 4.420 nan 0.000 0.225 106 P C -0.940 176.024 177.300 -0.561 0.000 1.768 106 P CA 0.294 63.259 63.100 -0.226 0.000 0.943 106 P CB -0.439 31.069 31.700 -0.319 0.000 1.936 107 F N -0.781 119.158 119.950 -0.019 0.000 2.613 107 F HA 0.354 4.882 4.527 0.001 0.000 0.310 107 F C 1.743 177.535 175.800 -0.014 0.000 1.085 107 F CA -1.013 56.974 58.000 -0.020 0.000 0.945 107 F CB 1.628 40.611 39.000 -0.030 0.000 1.298 107 F HN -0.326 nan 8.300 nan 0.000 0.455 108 K N 0.362 120.867 120.400 0.175 0.000 2.015 108 K HA -0.134 4.187 4.320 0.001 0.000 0.216 108 K C -0.077 176.580 176.600 0.095 0.000 1.052 108 K CA 1.506 57.855 56.287 0.104 0.000 0.937 108 K CB -0.119 32.438 32.500 0.095 0.000 0.719 108 K HN 0.434 nan 8.250 nan 0.000 0.446 109 N N 0.992 119.751 118.700 0.099 0.000 2.817 109 N HA 0.153 4.893 4.740 0.001 0.000 0.234 109 N C -1.341 174.183 175.510 0.022 0.000 1.066 109 N CA -0.048 53.030 53.050 0.046 0.000 0.926 109 N CB 1.487 39.987 38.487 0.022 0.000 1.176 109 N HN -0.152 nan 8.380 nan 0.000 0.506 110 V N 1.273 121.209 119.914 0.038 0.000 2.531 110 V HA 0.549 4.670 4.120 0.001 0.000 0.301 110 V C 0.201 176.311 176.094 0.026 0.000 1.034 110 V CA -0.964 61.351 62.300 0.026 0.000 0.865 110 V CB 1.522 33.383 31.823 0.062 0.000 0.995 110 V HN 0.688 nan 8.190 nan 0.000 0.424 111 C N 2.612 121.917 119.300 0.008 0.000 2.994 111 C HA 0.859 5.320 4.460 0.001 0.000 0.304 111 C C -0.439 174.562 174.990 0.018 0.000 1.273 111 C CA -1.001 58.032 59.018 0.025 0.000 1.537 111 C CB 1.310 29.067 27.740 0.028 0.000 2.001 111 C HN 0.887 nan 8.230 nan 0.000 0.471 112 Q N 1.442 121.264 119.800 0.036 0.000 2.267 112 Q HA 0.616 4.957 4.340 0.001 0.000 0.255 112 Q C -0.265 175.744 176.000 0.015 0.000 0.923 112 Q CA 0.135 55.950 55.803 0.020 0.000 0.925 112 Q CB 1.115 29.869 28.738 0.027 0.000 1.195 112 Q HN 1.169 nan 8.270 nan 0.000 0.417 113 A N 4.071 126.893 122.820 0.003 0.000 2.288 113 A HA 0.584 4.905 4.320 0.001 0.000 0.320 113 A C -0.926 176.653 177.584 -0.008 0.000 1.217 113 A CA -0.742 51.306 52.037 0.019 0.000 0.840 113 A CB 1.057 20.078 19.000 0.034 0.000 1.179 113 A HN 0.619 nan 8.150 nan 0.000 0.504 114 V N 3.295 123.215 119.914 0.009 0.000 2.498 114 V HA 0.311 4.432 4.120 0.001 0.000 0.279 114 V C 0.108 176.182 176.094 -0.033 0.000 1.048 114 V CA -0.239 62.040 62.300 -0.035 0.000 0.967 114 V CB 1.137 32.988 31.823 0.047 0.000 0.988 114 V HN 0.597 nan 8.190 nan 0.000 0.473 115 V N 5.503 125.305 119.914 -0.186 0.000 2.513 115 V HA 0.456 4.577 4.120 0.001 0.000 0.299 115 V C -1.019 174.868 176.094 -0.345 0.000 1.035 115 V CA -0.600 61.623 62.300 -0.128 0.000 0.889 115 V CB 1.589 33.366 31.823 -0.077 0.000 0.988 115 V HN 0.791 nan 8.190 nan 0.000 0.440 116 Y N 5.046 125.403 120.300 0.096 0.000 2.662 116 Y HA 0.659 5.210 4.550 0.001 0.000 0.358 116 Y C -0.226 175.739 175.900 0.108 0.000 1.041 116 Y CA -0.338 57.830 58.100 0.113 0.000 1.184 116 Y CB 0.984 39.521 38.460 0.129 0.000 1.114 116 Y HN 0.422 nan 8.280 nan 0.000 0.650 117 I N 1.257 121.926 120.570 0.166 0.000 2.571 117 I HA 0.391 4.561 4.170 0.001 0.000 0.289 117 I C -0.745 175.427 176.117 0.092 0.000 1.115 117 I CA -0.584 60.800 61.300 0.141 0.000 1.045 117 I CB 2.269 40.344 38.000 0.126 0.000 1.238 117 I HN 0.158 nan 8.210 nan 0.000 0.424 118 S N 3.442 119.168 115.700 0.044 0.000 2.519 118 S HA 0.917 5.387 4.470 0.001 0.000 0.309 118 S C -0.024 174.492 174.600 -0.140 0.000 1.100 118 S CA -0.647 57.563 58.200 0.017 0.000 1.059 118 S CB 2.075 65.309 63.200 0.056 0.000 1.008 118 S HN 0.957 nan 8.310 nan 0.000 0.478 119 G N 1.690 110.376 108.800 -0.190 0.000 2.554 119 G HA2 0.662 4.622 3.960 0.001 0.000 0.306 119 G HA3 0.662 4.622 3.960 0.001 0.000 0.306 119 G C -2.213 172.395 174.900 -0.486 0.000 1.320 119 G CA -0.841 43.848 45.100 -0.685 0.000 0.800 119 G HN 0.682 nan 8.290 nan 0.000 0.481 120 Q N -1.145 118.292 119.800 -0.605 0.000 2.501 120 Q HA 0.739 5.080 4.340 0.001 0.000 0.288 120 Q C -1.410 174.387 176.000 -0.339 0.000 1.051 120 Q CA -1.139 54.342 55.803 -0.537 0.000 0.788 120 Q CB 2.775 31.112 28.738 -0.667 0.000 1.469 120 Q HN 0.477 nan 8.270 nan 0.000 0.416 121 K N 1.086 121.326 120.400 -0.268 0.000 2.376 121 K HA 0.431 4.751 4.320 0.001 0.000 0.257 121 K C -1.461 175.076 176.600 -0.104 0.000 0.939 121 K CA -0.589 55.617 56.287 -0.136 0.000 0.809 121 K CB 1.476 33.928 32.500 -0.079 0.000 1.121 121 K HN 0.555 nan 8.250 nan 0.000 0.425 122 K N 2.863 123.218 120.400 -0.075 0.000 2.502 122 K HA 0.324 4.645 4.320 0.001 0.000 0.254 122 K C 0.057 176.624 176.600 -0.054 0.000 0.947 122 K CA -0.268 55.983 56.287 -0.061 0.000 0.834 122 K CB 1.775 34.260 32.500 -0.026 0.000 1.112 122 K HN 0.945 nan 8.250 nan 0.000 0.427 123 G N 3.302 112.055 108.800 -0.078 0.000 2.611 123 G HA2 -0.303 3.658 3.960 0.001 0.000 0.301 123 G HA3 -0.303 3.658 3.960 0.001 0.000 0.301 123 G C -0.086 174.790 174.900 -0.041 0.000 1.233 123 G CA 0.215 45.281 45.100 -0.057 0.000 0.993 123 G HN 0.681 nan 8.290 nan 0.000 0.553 124 D N 0.789 121.173 120.400 -0.026 0.000 2.587 124 D HA 0.411 5.052 4.640 0.001 0.000 0.233 124 D C 0.048 176.342 176.300 -0.011 0.000 1.213 124 D CA 0.240 54.229 54.000 -0.019 0.000 0.827 124 D CB 0.635 41.425 40.800 -0.018 0.000 1.006 124 D HN 0.287 nan 8.370 nan 0.000 0.490 125 V N 1.297 121.208 119.914 -0.005 0.000 2.378 125 V HA 0.270 4.391 4.120 0.001 0.000 0.288 125 V C 0.319 176.419 176.094 0.010 0.000 1.016 125 V CA -0.757 61.554 62.300 0.019 0.000 0.840 125 V CB 2.238 34.103 31.823 0.070 0.000 0.994 125 V HN -0.183 nan 8.190 nan 0.000 0.431 126 V N 4.037 123.964 119.914 0.022 0.000 2.612 126 V HA 0.601 4.721 4.120 0.001 0.000 0.301 126 V C 0.274 176.340 176.094 -0.047 0.000 1.046 126 V CA -0.182 62.118 62.300 -0.001 0.000 0.946 126 V CB 2.177 34.058 31.823 0.097 0.000 1.003 126 V HN 0.925 nan 8.190 nan 0.000 0.459 127 T N 3.526 117.966 114.554 -0.190 0.000 2.965 127 T HA 0.290 4.641 4.350 0.001 0.000 0.306 127 T C -0.619 173.753 174.700 -0.546 0.000 0.991 127 T CA -0.321 61.595 62.100 -0.307 0.000 1.001 127 T CB 0.242 68.927 68.868 -0.306 0.000 0.984 127 T HN 0.795 nan 8.240 nan 0.000 0.446 128 H N 3.470 122.250 119.070 -0.484 0.000 2.582 128 H HA 0.285 4.842 4.556 0.001 0.000 0.345 128 H C -0.398 174.693 175.328 -0.395 0.000 1.104 128 H CA -0.085 55.720 56.048 -0.404 0.000 1.390 128 H CB 0.585 30.250 29.762 -0.163 0.000 1.461 128 H HN 0.478 nan 8.280 nan 0.000 0.551 129 F N 2.561 122.123 119.950 -0.647 0.000 2.387 129 F HA 0.206 4.734 4.527 0.001 0.000 0.278 129 F C 1.002 176.417 175.800 -0.642 0.000 1.010 129 F CA 0.211 57.928 58.000 -0.473 0.000 1.236 129 F CB 0.080 38.924 39.000 -0.260 0.000 1.137 129 F HN 0.526 nan 8.300 nan 0.000 0.604 130 R N -0.165 120.007 120.500 -0.547 0.000 2.739 130 R HA 0.468 4.809 4.340 0.001 0.000 0.271 130 R C -1.901 174.277 176.300 -0.203 0.000 1.010 130 R CA -0.813 55.117 56.100 -0.284 0.000 0.897 130 R CB 1.994 32.295 30.300 0.002 0.000 1.236 130 R HN 0.068 nan 8.270 nan 0.000 0.466 131 D N -0.292 120.096 120.400 -0.020 0.000 10.737 131 D HA -0.181 4.459 4.640 0.001 0.000 0.342 131 D C -1.148 175.123 176.300 -0.049 0.000 3.138 131 D CA 0.902 54.952 54.000 0.084 0.000 2.684 131 D CB -0.338 40.567 40.800 0.175 0.000 1.221 131 D HN 0.756 nan 8.370 nan 0.000 0.944 132 Y N -0.606 119.841 120.300 0.245 0.000 2.830 132 Y HA 0.147 4.697 4.550 0.002 0.000 0.248 132 Y C 0.672 176.653 175.900 0.136 0.000 1.119 132 Y CA -0.418 57.776 58.100 0.157 0.000 1.164 132 Y CB 0.607 39.124 38.460 0.096 0.000 1.237 132 Y HN 0.318 nan 8.280 nan 0.000 0.598 133 Q N 1.625 121.596 119.800 0.285 0.000 2.241 133 Q HA 0.678 5.019 4.340 0.001 0.000 0.254 133 Q C -1.358 174.788 176.000 0.243 0.000 0.917 133 Q CA -0.407 55.544 55.803 0.247 0.000 0.919 133 Q CB 1.077 29.957 28.738 0.236 0.000 1.237 133 Q HN 0.351 nan 8.270 nan 0.000 0.434 134 L N 3.635 124.975 121.223 0.195 0.000 2.354 134 L HA 0.661 5.001 4.340 0.001 0.000 0.269 134 L C -0.562 176.409 176.870 0.168 0.000 1.005 134 L CA -0.962 53.984 54.840 0.178 0.000 0.819 134 L CB 2.144 44.300 42.059 0.161 0.000 1.311 134 L HN 0.663 nan 8.230 nan 0.000 0.423 135 R N 3.015 123.614 120.500 0.164 0.000 2.451 135 R HA 0.692 5.032 4.340 0.001 0.000 0.307 135 R C -1.364 175.000 176.300 0.108 0.000 0.965 135 R CA -0.586 55.597 56.100 0.137 0.000 0.865 135 R CB 1.931 32.331 30.300 0.168 0.000 1.174 135 R HN 0.386 nan 8.270 nan 0.000 0.455 136 I N 1.020 121.649 120.570 0.099 0.000 2.957 136 I HA 0.217 4.388 4.170 0.001 0.000 0.310 136 I C 0.112 176.274 176.117 0.076 0.000 1.063 136 I CA -1.193 60.158 61.300 0.086 0.000 1.033 136 I CB 1.637 39.697 38.000 0.100 0.000 1.230 136 I HN 0.368 nan 8.210 nan 0.000 0.447 137 Q N 1.816 121.658 119.800 0.070 0.000 2.414 137 Q HA -0.008 4.333 4.340 0.001 0.000 0.288 137 Q C -0.859 175.179 176.000 0.064 0.000 1.086 137 Q CA 0.572 56.414 55.803 0.066 0.000 0.943 137 Q CB 0.315 29.093 28.738 0.066 0.000 1.282 137 Q HN 0.512 nan 8.270 nan 0.000 0.438 138 D N 1.686 122.121 120.400 0.057 0.000 2.249 138 D HA 0.372 5.012 4.640 0.001 0.000 0.246 138 D C -1.082 175.248 176.300 0.050 0.000 1.114 138 D CA -0.058 53.973 54.000 0.052 0.000 0.854 138 D CB 0.250 41.076 40.800 0.043 0.000 1.132 138 D HN 0.685 nan 8.370 nan 0.000 0.461 139 N N 1.260 119.992 118.700 0.052 0.000 3.339 139 N HA 0.391 5.132 4.740 0.001 0.000 0.275 139 N C 0.177 175.717 175.510 0.051 0.000 1.514 139 N CA -0.415 52.664 53.050 0.048 0.000 0.879 139 N CB 0.285 38.800 38.487 0.048 0.000 1.557 139 N HN 0.134 nan 8.380 nan 0.000 0.524 140 A N -0.117 122.731 122.820 0.047 0.000 1.908 140 A HA -0.025 4.295 4.320 0.001 0.000 0.218 140 A C 1.784 179.405 177.584 0.061 0.000 1.181 140 A CA 1.478 53.544 52.037 0.048 0.000 0.627 140 A CB -1.126 17.899 19.000 0.042 0.000 0.818 140 A HN 0.551 nan 8.150 nan 0.000 0.445 141 L N -0.391 120.870 121.223 0.064 0.000 2.131 141 L HA -0.107 4.233 4.340 0.001 0.000 0.206 141 L C 3.013 179.954 176.870 0.118 0.000 1.087 141 L CA 1.662 56.548 54.840 0.077 0.000 0.767 141 L CB -0.501 41.589 42.059 0.052 0.000 0.917 141 L HN 0.656 nan 8.230 nan 0.000 0.441 142 T N -2.823 111.800 114.554 0.116 0.000 2.867 142 T HA -0.238 4.113 4.350 0.001 0.000 0.268 142 T C 2.006 176.810 174.700 0.172 0.000 1.057 142 T CA 0.994 63.202 62.100 0.180 0.000 1.136 142 T CB -0.231 68.720 68.868 0.138 0.000 0.874 142 T HN 0.147 nan 8.240 nan 0.000 0.466 143 R N 0.901 121.465 120.500 0.106 0.000 2.073 143 R HA -0.019 4.322 4.340 0.001 0.000 0.234 143 R C 2.980 179.319 176.300 0.065 0.000 1.134 143 R CA 1.602 57.743 56.100 0.068 0.000 0.952 143 R CB -0.268 30.062 30.300 0.051 0.000 0.850 143 R HN 0.567 nan 8.270 nan 0.000 0.433 144 Q N -0.786 119.067 119.800 0.089 0.000 2.030 144 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 144 Q C 1.980 178.047 176.000 0.111 0.000 0.986 144 Q CA 1.865 57.721 55.803 0.089 0.000 0.843 144 Q CB -0.323 28.475 28.738 0.100 0.000 0.904 144 Q HN 0.327 nan 8.270 nan 0.000 0.420 145 F N 1.659 121.619 119.950 0.017 0.000 2.134 145 F HA -0.188 4.340 4.527 0.001 0.000 0.299 145 F C 2.386 178.193 175.800 0.012 0.000 1.097 145 F CA 1.543 59.552 58.000 0.015 0.000 1.264 145 F CB -0.218 38.791 39.000 0.014 0.000 1.001 145 F HN -0.114 nan 8.300 nan 0.000 0.479 146 R N 0.363 120.744 120.500 -0.198 0.000 2.091 146 R HA -0.177 4.164 4.340 0.001 0.000 0.238 146 R C 1.878 178.057 176.300 -0.202 0.000 1.136 146 R CA 2.132 58.073 56.100 -0.265 0.000 0.959 146 R CB -0.600 29.649 30.300 -0.084 0.000 0.856 146 R HN 0.276 nan 8.270 nan 0.000 0.437 147 D N 0.778 121.117 120.400 -0.102 0.000 2.117 147 D HA -0.184 4.456 4.640 0.001 0.000 0.197 147 D C 1.874 178.122 176.300 -0.088 0.000 0.987 147 D CA 0.871 54.830 54.000 -0.070 0.000 0.829 147 D CB -0.307 40.478 40.800 -0.024 0.000 0.961 147 D HN 0.209 nan 8.370 nan 0.000 0.460 148 L N 0.166 121.334 121.223 -0.092 0.000 2.187 148 L HA -0.108 4.232 4.340 0.001 0.000 0.213 148 L C 1.819 178.606 176.870 -0.139 0.000 1.100 148 L CA 1.241 56.037 54.840 -0.074 0.000 0.765 148 L CB 0.193 42.252 42.059 -0.001 0.000 0.904 148 L HN -0.130 nan 8.230 nan 0.000 0.437 149 V N -0.371 119.385 119.914 -0.263 0.000 3.605 149 V HA -0.047 4.074 4.120 0.001 0.000 0.284 149 V C 2.113 178.083 176.094 -0.206 0.000 1.386 149 V CA 0.750 62.875 62.300 -0.292 0.000 1.053 149 V CB 0.360 31.836 31.823 -0.578 0.000 0.857 149 V HN 0.667 nan 8.190 nan 0.000 0.436 150 Q N 0.030 119.730 119.800 -0.166 0.000 2.308 150 Q HA -0.306 4.035 4.340 0.001 0.000 0.209 150 Q C 1.214 177.158 176.000 -0.093 0.000 0.985 150 Q CA 2.366 58.100 55.803 -0.115 0.000 0.881 150 Q CB -0.355 28.332 28.738 -0.085 0.000 0.917 150 Q HN 0.524 nan 8.270 nan 0.000 0.443 151 D N 1.434 121.779 120.400 -0.092 0.000 2.264 151 D HA -0.053 4.588 4.640 0.001 0.000 0.208 151 D C 0.629 176.873 176.300 -0.093 0.000 0.966 151 D CA 1.052 55.004 54.000 -0.080 0.000 0.864 151 D CB 0.123 40.880 40.800 -0.071 0.000 0.933 151 D HN 0.479 nan 8.370 nan 0.000 0.499 152 S N -0.581 115.052 115.700 -0.112 0.000 2.669 152 S HA 0.128 4.598 4.470 0.001 0.000 0.270 152 S C 1.095 175.609 174.600 -0.144 0.000 1.225 152 S CA -0.731 57.392 58.200 -0.128 0.000 0.991 152 S CB 1.690 64.812 63.200 -0.130 0.000 0.987 152 S HN -0.110 nan 8.310 nan 0.000 0.552 153 Q N -0.042 119.639 119.800 -0.197 0.000 2.291 153 Q HA 0.060 4.400 4.340 0.001 0.000 0.206 153 Q C 0.211 176.037 176.000 -0.290 0.000 0.976 153 Q CA 0.995 56.605 55.803 -0.321 0.000 0.875 153 Q CB -0.390 28.032 28.738 -0.527 0.000 0.927 153 Q HN 0.735 nan 8.270 nan 0.000 0.450 154 I N 2.582 123.063 120.570 -0.149 0.000 2.494 154 I HA -0.017 4.154 4.170 0.001 0.000 0.289 154 I C -0.128 175.985 176.117 -0.006 0.000 1.106 154 I CA 0.027 61.319 61.300 -0.014 0.000 1.369 154 I CB -0.348 37.659 38.000 0.012 0.000 1.410 154 I HN 0.229 nan 8.210 nan 0.000 0.523 155 D N 8.015 128.455 120.400 0.067 0.000 2.312 155 D HA 0.288 4.929 4.640 0.001 0.000 0.252 155 D C -0.410 175.929 176.300 0.064 0.000 1.150 155 D CA -0.308 53.725 54.000 0.055 0.000 0.870 155 D CB 0.839 41.695 40.800 0.092 0.000 1.153 155 D HN 0.198 nan 8.370 nan 0.000 0.457 156 I N 3.895 124.478 120.570 0.022 0.000 2.460 156 I HA 0.409 4.580 4.170 0.001 0.000 0.298 156 I C -0.316 175.826 176.117 0.040 0.000 0.989 156 I CA -1.064 60.260 61.300 0.040 0.000 1.173 156 I CB 1.354 39.348 38.000 -0.009 0.000 1.338 156 I HN 0.286 nan 8.210 nan 0.000 0.456 157 V N 6.495 126.447 119.914 0.063 0.000 2.638 157 V HA 0.504 4.625 4.120 0.001 0.000 0.306 157 V C -0.165 175.964 176.094 0.058 0.000 1.052 157 V CA -0.592 61.737 62.300 0.049 0.000 0.885 157 V CB 2.595 34.445 31.823 0.045 0.000 0.999 157 V HN 0.475 nan 8.190 nan 0.000 0.424 158 L N 3.172 124.422 121.223 0.044 0.000 2.334 158 L HA 0.760 5.100 4.340 0.001 0.000 0.273 158 L C -0.429 176.464 176.870 0.040 0.000 1.013 158 L CA -0.600 54.270 54.840 0.050 0.000 0.816 158 L CB 2.096 44.184 42.059 0.048 0.000 1.278 158 L HN 0.547 nan 8.230 nan 0.000 0.431 159 E N -0.119 120.108 120.200 0.045 0.000 2.277 159 E HA 0.576 4.927 4.350 0.001 0.000 0.266 159 E C 0.208 176.831 176.600 0.038 0.000 0.901 159 E CA -0.158 56.264 56.400 0.037 0.000 0.782 159 E CB 2.148 31.875 29.700 0.044 0.000 1.228 159 E HN 0.596 nan 8.360 nan 0.000 0.424 160 A N 3.043 125.881 122.820 0.030 0.000 1.829 160 A HA -0.151 4.170 4.320 0.001 0.000 0.216 160 A C 0.618 178.228 177.584 0.043 0.000 1.207 160 A CA 1.954 54.010 52.037 0.031 0.000 0.622 160 A CB -0.816 18.198 19.000 0.023 0.000 0.846 160 A HN 0.695 nan 8.150 nan 0.000 0.447 161 N N -2.038 116.691 118.700 0.049 0.000 2.370 161 N HA 0.427 5.168 4.740 0.001 0.000 0.303 161 N C -0.141 175.416 175.510 0.078 0.000 1.103 161 N CA -0.618 52.473 53.050 0.067 0.000 0.848 161 N CB 1.316 39.848 38.487 0.075 0.000 1.235 161 N HN 0.093 nan 8.380 nan 0.000 0.496 162 I N 0.864 121.489 120.570 0.093 0.000 2.584 162 I HA -0.037 4.133 4.170 0.001 0.000 0.255 162 I C 1.633 177.815 176.117 0.108 0.000 1.145 162 I CA 1.169 62.524 61.300 0.091 0.000 1.462 162 I CB -0.488 37.564 38.000 0.087 0.000 1.102 162 I HN 0.618 nan 8.210 nan 0.000 0.433 163 Q N 0.195 120.092 119.800 0.161 0.000 2.096 163 Q HA -0.335 4.006 4.340 0.001 0.000 0.208 163 Q C 2.159 178.308 176.000 0.248 0.000 0.993 163 Q CA 2.501 58.448 55.803 0.240 0.000 0.862 163 Q CB -0.752 28.177 28.738 0.319 0.000 0.915 163 Q HN 0.668 nan 8.270 nan 0.000 0.416 164 Q N -0.040 119.869 119.800 0.182 0.000 2.096 164 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 164 Q C 1.955 178.070 176.000 0.193 0.000 0.982 164 Q CA 1.651 57.556 55.803 0.171 0.000 0.850 164 Q CB -0.273 28.518 28.738 0.089 0.000 0.901 164 Q HN 0.449 nan 8.270 nan 0.000 0.422 165 A N 0.320 123.221 122.820 0.136 0.000 1.930 165 A HA -0.103 4.218 4.320 0.001 0.000 0.217 165 A C 1.957 179.641 177.584 0.166 0.000 1.175 165 A CA 1.149 53.272 52.037 0.144 0.000 0.627 165 A CB -0.512 18.550 19.000 0.104 0.000 0.815 165 A HN 0.478 nan 8.150 nan 0.000 0.443 166 I N -2.597 118.006 120.570 0.054 0.000 2.110 166 I HA -0.275 3.896 4.170 0.001 0.000 0.236 166 I C 2.391 178.439 176.117 -0.115 0.000 1.068 166 I CA 1.436 62.653 61.300 -0.138 0.000 1.333 166 I CB -0.517 37.228 38.000 -0.424 0.000 1.054 166 I HN 0.518 nan 8.210 nan 0.000 0.402 167 W N 0.124 121.359 121.300 -0.108 0.000 2.296 167 W HA -0.324 4.336 4.660 0.001 0.000 0.296 167 W C 2.634 179.192 176.519 0.065 0.000 1.220 167 W CA 1.755 59.092 57.345 -0.015 0.000 1.223 167 W CB -0.427 29.065 29.460 0.054 0.000 1.139 167 W HN 0.204 nan 8.180 nan 0.000 0.534 168 Y N 0.867 121.303 120.300 0.226 0.000 2.220 168 Y HA -0.187 4.364 4.550 0.002 0.000 0.291 168 Y C 2.453 178.435 175.900 0.136 0.000 1.129 168 Y CA 2.113 60.319 58.100 0.177 0.000 1.161 168 Y CB -0.554 37.998 38.460 0.152 0.000 0.997 168 Y HN -0.245 nan 8.280 nan 0.000 0.522 169 K N 0.644 121.158 120.400 0.191 0.000 2.097 169 K HA -0.152 4.169 4.320 0.001 0.000 0.206 169 K C 1.966 178.524 176.600 -0.070 0.000 1.049 169 K CA 1.581 57.885 56.287 0.028 0.000 0.933 169 K CB -0.679 31.773 32.500 -0.080 0.000 0.717 169 K HN 0.441 nan 8.250 nan 0.000 0.442 170 L N 0.011 121.166 121.223 -0.114 0.000 1.978 170 L HA -0.274 4.067 4.340 0.001 0.000 0.218 170 L C 2.163 179.009 176.870 -0.040 0.000 1.075 170 L CA 1.221 55.972 54.840 -0.148 0.000 0.767 170 L CB -0.614 41.260 42.059 -0.309 0.000 0.890 170 L HN 0.250 nan 8.230 nan 0.000 0.434 171 L N -0.707 120.516 121.223 -0.001 0.000 2.042 171 L HA -0.193 4.148 4.340 0.001 0.000 0.210 171 L C 2.583 179.448 176.870 -0.008 0.000 1.076 171 L CA 1.520 56.363 54.840 0.006 0.000 0.749 171 L CB -1.249 40.794 42.059 -0.027 0.000 0.893 171 L HN 0.142 nan 8.230 nan 0.000 0.432 172 V N 0.202 120.072 119.914 -0.073 0.000 2.287 172 V HA -0.291 3.830 4.120 0.001 0.000 0.248 172 V C 2.410 178.606 176.094 0.170 0.000 1.053 172 V CA 1.660 63.998 62.300 0.064 0.000 1.027 172 V CB -0.671 31.202 31.823 0.084 0.000 0.646 172 V HN 0.461 nan 8.190 nan 0.000 0.447 173 N N 0.188 118.928 118.700 0.067 0.000 2.025 173 N HA -0.183 4.558 4.740 0.001 0.000 0.194 173 N C 1.796 177.341 175.510 0.059 0.000 1.044 173 N CA 1.729 54.807 53.050 0.046 0.000 0.851 173 N CB -0.725 37.756 38.487 -0.010 0.000 1.036 173 N HN 0.380 nan 8.380 nan 0.000 0.422 174 L N 1.092 122.351 121.223 0.060 0.000 2.064 174 L HA -0.156 4.184 4.340 0.001 0.000 0.216 174 L C 1.957 178.877 176.870 0.083 0.000 1.077 174 L CA 2.189 57.076 54.840 0.079 0.000 0.766 174 L CB -1.108 41.008 42.059 0.095 0.000 0.890 174 L HN 0.199 nan 8.230 nan 0.000 0.435 175 G N -0.665 108.206 108.800 0.119 0.000 2.679 175 G HA2 -0.273 3.688 3.960 0.001 0.000 0.214 175 G HA3 -0.273 3.688 3.960 0.001 0.000 0.214 175 G C 1.485 176.350 174.900 -0.059 0.000 1.315 175 G CA 0.807 45.973 45.100 0.110 0.000 0.836 175 G HN 0.416 nan 8.290 nan 0.000 0.580 176 I N 0.996 121.451 120.570 -0.191 0.000 2.546 176 I HA 0.011 4.182 4.170 0.001 0.000 0.255 176 I C 2.158 178.170 176.117 -0.177 0.000 1.163 176 I CA 1.013 62.089 61.300 -0.373 0.000 1.457 176 I CB -0.183 37.472 38.000 -0.574 0.000 1.092 176 I HN 0.083 nan 8.210 nan 0.000 0.434 177 N N -0.003 118.651 118.700 -0.077 0.000 2.135 177 N HA -0.120 4.621 4.740 0.001 0.000 0.186 177 N C 1.960 177.438 175.510 -0.053 0.000 1.027 177 N CA 1.623 54.638 53.050 -0.059 0.000 0.849 177 N CB -0.334 38.142 38.487 -0.018 0.000 1.002 177 N HN 0.250 nan 8.380 nan 0.000 0.425 178 S N 0.628 116.314 115.700 -0.024 0.000 2.359 178 S HA -0.111 4.360 4.470 0.001 0.000 0.224 178 S C 1.950 176.525 174.600 -0.041 0.000 1.035 178 S CA 0.899 59.095 58.200 -0.006 0.000 1.018 178 S CB -0.358 62.868 63.200 0.043 0.000 0.876 178 S HN 0.192 nan 8.310 nan 0.000 0.448 179 I N 2.004 122.531 120.570 -0.071 0.000 2.179 179 I HA -0.204 3.967 4.170 0.001 0.000 0.242 179 I C 2.852 178.897 176.117 -0.120 0.000 1.088 179 I CA 1.737 62.979 61.300 -0.097 0.000 1.357 179 I CB -0.879 37.045 38.000 -0.127 0.000 1.051 179 I HN 0.442 nan 8.210 nan 0.000 0.409 180 T N -1.349 113.114 114.554 -0.151 0.000 2.821 180 T HA -0.083 4.268 4.350 0.001 0.000 0.267 180 T C 1.981 176.656 174.700 -0.042 0.000 1.046 180 T CA 0.959 62.956 62.100 -0.171 0.000 1.139 180 T CB -0.762 67.945 68.868 -0.269 0.000 0.871 180 T HN 0.300 nan 8.240 nan 0.000 0.454 181 A N 1.961 124.751 122.820 -0.049 0.000 1.855 181 A HA 0.194 4.515 4.320 0.001 0.000 0.215 181 A C 2.477 180.006 177.584 -0.092 0.000 1.191 181 A CA 1.289 53.287 52.037 -0.065 0.000 0.613 181 A CB -0.948 17.986 19.000 -0.110 0.000 0.829 181 A HN 0.503 nan 8.150 nan 0.000 0.442 182 L N -0.673 120.493 121.223 -0.095 0.000 2.083 182 L HA -0.108 4.233 4.340 0.001 0.000 0.209 182 L C 2.685 179.480 176.870 -0.125 0.000 1.083 182 L CA 1.087 55.852 54.840 -0.125 0.000 0.752 182 L CB -0.765 41.211 42.059 -0.137 0.000 0.899 182 L HN 0.514 nan 8.230 nan 0.000 0.433 183 G N -1.085 107.656 108.800 -0.098 0.000 2.598 183 G HA2 -0.174 3.787 3.960 0.001 0.000 0.215 183 G HA3 -0.174 3.787 3.960 0.001 0.000 0.215 183 G C 0.835 175.707 174.900 -0.046 0.000 1.131 183 G CA -0.139 44.909 45.100 -0.086 0.000 0.785 183 G HN 0.274 nan 8.290 nan 0.000 0.539 184 R N -0.943 119.556 120.500 -0.001 0.000 3.627 184 R HA -0.167 4.174 4.340 0.001 0.000 0.281 184 R C 0.421 176.847 176.300 0.210 0.000 1.140 184 R CA 1.394 57.550 56.100 0.093 0.000 0.761 184 R CB -2.203 28.106 30.300 0.016 0.000 1.181 184 R HN 0.786 nan 8.270 nan 0.000 0.472 185 Q N -2.761 117.054 119.800 0.026 0.000 2.544 185 Q HA 0.654 4.995 4.340 0.001 0.000 0.291 185 Q C 0.109 175.636 176.000 -0.788 0.000 1.068 185 Q CA -0.675 55.001 55.803 -0.212 0.000 0.785 185 Q CB 1.194 29.843 28.738 -0.148 0.000 1.481 185 Q HN 0.112 nan 8.270 nan 0.000 0.430 186 T N -2.199 111.886 114.554 -0.782 0.000 2.619 186 T HA 0.041 4.392 4.350 0.001 0.000 0.330 186 T C 1.325 175.709 174.700 -0.527 0.000 1.037 186 T CA -0.109 61.520 62.100 -0.786 0.000 1.005 186 T CB 0.133 68.706 68.868 -0.492 0.000 1.084 186 T HN 0.410 nan 8.240 nan 0.000 0.521 187 V N 1.373 121.026 119.914 -0.436 0.000 2.720 187 V HA -0.090 4.031 4.120 0.001 0.000 0.256 187 V C 3.068 178.948 176.094 -0.356 0.000 1.082 187 V CA 1.752 63.856 62.300 -0.326 0.000 1.101 187 V CB -1.857 29.848 31.823 -0.196 0.000 0.693 187 V HN 1.050 nan 8.190 nan 0.000 0.479 188 A N 0.023 122.612 122.820 -0.385 0.000 2.159 188 A HA -0.295 4.026 4.320 0.001 0.000 0.222 188 A C 2.182 179.531 177.584 -0.391 0.000 1.163 188 A CA 2.185 53.941 52.037 -0.468 0.000 0.664 188 A CB -0.701 18.135 19.000 -0.274 0.000 0.803 188 A HN 0.607 nan 8.150 nan 0.000 0.470 189 I N -1.344 119.053 120.570 -0.289 0.000 2.493 189 I HA -0.198 3.973 4.170 0.001 0.000 0.254 189 I C 1.920 177.941 176.117 -0.159 0.000 1.160 189 I CA 1.067 62.252 61.300 -0.192 0.000 1.445 189 I CB -0.048 37.843 38.000 -0.182 0.000 1.086 189 I HN 0.241 nan 8.210 nan 0.000 0.433 190 M N -0.219 119.254 119.600 -0.212 0.000 2.549 190 M HA -0.142 4.338 4.480 0.001 0.000 0.260 190 M C 1.890 178.187 176.300 -0.005 0.000 1.076 190 M CA 1.133 56.358 55.300 -0.124 0.000 1.090 190 M CB -1.417 31.102 32.600 -0.135 0.000 1.418 190 M HN 0.327 nan 8.290 nan 0.000 0.486 191 H N 0.505 119.544 119.070 -0.052 0.000 2.387 191 H HA 0.036 4.593 4.556 0.001 0.000 0.299 191 H C 0.599 175.907 175.328 -0.033 0.000 1.099 191 H CA 0.465 56.489 56.048 -0.039 0.000 1.315 191 H CB -0.618 29.119 29.762 -0.041 0.000 1.380 191 H HN 0.325 nan 8.280 nan 0.000 0.513 192 N N 2.910 121.659 118.700 0.083 0.000 2.417 192 N HA -0.063 4.678 4.740 0.001 0.000 0.272 192 N C -1.716 173.809 175.510 0.024 0.000 1.304 192 N CA -0.484 52.587 53.050 0.034 0.000 0.906 192 N CB 0.959 39.450 38.487 0.006 0.000 1.135 192 N HN 0.190 nan 8.380 nan 0.000 0.483 193 P HA -0.125 nan 4.420 nan 0.000 0.218 193 P C 0.728 178.036 177.300 0.014 0.000 1.148 193 P CA 1.254 64.364 63.100 0.017 0.000 0.822 193 P CB 0.384 32.090 31.700 0.011 0.000 0.784 194 E N -1.055 119.154 120.200 0.013 0.000 2.204 194 E HA -0.130 4.221 4.350 0.001 0.000 0.195 194 E C 1.856 178.465 176.600 0.015 0.000 0.990 194 E CA 0.817 57.227 56.400 0.018 0.000 0.821 194 E CB -0.687 29.024 29.700 0.019 0.000 0.750 194 E HN 0.210 nan 8.360 nan 0.000 0.477 195 I N 0.571 121.144 120.570 0.004 0.000 2.233 195 I HA -0.136 4.035 4.170 0.001 0.000 0.243 195 I C 2.160 178.270 176.117 -0.013 0.000 1.093 195 I CA 1.172 62.466 61.300 -0.010 0.000 1.380 195 I CB -0.798 37.183 38.000 -0.032 0.000 1.067 195 I HN 0.101 nan 8.210 nan 0.000 0.413 196 R N 0.689 121.187 120.500 -0.004 0.000 2.083 196 R HA -0.211 4.130 4.340 0.001 0.000 0.237 196 R C 2.326 178.626 176.300 0.001 0.000 1.137 196 R CA 1.972 58.075 56.100 0.005 0.000 0.951 196 R CB -0.648 29.663 30.300 0.020 0.000 0.851 196 R HN 0.424 nan 8.270 nan 0.000 0.434 197 I N -0.056 120.513 120.570 -0.001 0.000 2.361 197 I HA -0.198 3.973 4.170 0.001 0.000 0.251 197 I C 2.020 178.112 176.117 -0.042 0.000 1.133 197 I CA 1.366 62.658 61.300 -0.013 0.000 1.413 197 I CB -0.208 37.793 38.000 0.003 0.000 1.073 197 I HN 0.037 nan 8.210 nan 0.000 0.424 198 L N 0.603 121.816 121.223 -0.017 0.000 2.027 198 L HA -0.168 4.173 4.340 0.001 0.000 0.206 198 L C 2.614 179.447 176.870 -0.061 0.000 1.074 198 L CA 2.039 56.867 54.840 -0.020 0.000 0.745 198 L CB -1.097 40.989 42.059 0.045 0.000 0.898 198 L HN 0.582 nan 8.230 nan 0.000 0.433 199 C N 0.178 119.460 119.300 -0.030 0.000 2.385 199 C HA -0.256 4.205 4.460 0.001 0.000 0.275 199 C C 3.099 178.085 174.990 -0.006 0.000 1.207 199 C CA 1.615 60.627 59.018 -0.009 0.000 1.760 199 C CB -0.905 26.837 27.740 0.003 0.000 2.051 199 C HN 0.706 nan 8.230 nan 0.000 0.467 200 R N -0.284 120.200 120.500 -0.026 0.000 2.083 200 R HA -0.157 4.184 4.340 0.001 0.000 0.237 200 R C 2.398 178.619 176.300 -0.130 0.000 1.137 200 R CA 1.884 57.956 56.100 -0.047 0.000 0.951 200 R CB -0.386 29.889 30.300 -0.041 0.000 0.851 200 R HN 0.541 nan 8.270 nan 0.000 0.434 201 Q N 0.448 120.084 119.800 -0.274 0.000 2.135 201 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 201 Q C 2.057 177.760 176.000 -0.496 0.000 0.981 201 Q CA 1.083 56.538 55.803 -0.581 0.000 0.856 201 Q CB -0.391 27.578 28.738 -1.282 0.000 0.902 201 Q HN 0.295 nan 8.270 nan 0.000 0.425 202 L N 0.181 121.238 121.223 -0.276 0.000 2.027 202 L HA -0.094 4.247 4.340 0.001 0.000 0.206 202 L C 2.121 179.004 176.870 0.020 0.000 1.074 202 L CA 1.378 56.198 54.840 -0.033 0.000 0.745 202 L CB -0.700 41.387 42.059 0.047 0.000 0.898 202 L HN 0.137 nan 8.230 nan 0.000 0.433 203 L N -1.256 119.972 121.223 0.009 0.000 2.012 203 L HA -0.264 4.077 4.340 0.001 0.000 0.210 203 L C 2.539 179.424 176.870 0.025 0.000 1.073 203 L CA 1.326 56.188 54.840 0.035 0.000 0.748 203 L CB -0.734 41.344 42.059 0.033 0.000 0.891 203 L HN 0.278 nan 8.230 nan 0.000 0.431 204 L N -0.460 120.755 121.223 -0.014 0.000 2.043 204 L HA -0.281 4.060 4.340 0.001 0.000 0.212 204 L C 2.262 179.151 176.870 0.032 0.000 1.075 204 L CA 1.320 56.157 54.840 -0.005 0.000 0.752 204 L CB -0.769 41.269 42.059 -0.036 0.000 0.891 204 L HN 0.311 nan 8.230 nan 0.000 0.432 205 D N 0.101 120.531 120.400 0.050 0.000 2.149 205 D HA -0.128 4.513 4.640 0.001 0.000 0.198 205 D C 2.068 178.441 176.300 0.122 0.000 0.990 205 D CA 1.363 55.430 54.000 0.111 0.000 0.839 205 D CB -0.276 40.630 40.800 0.178 0.000 0.948 205 D HN 0.327 nan 8.370 nan 0.000 0.460 206 G N 0.324 109.201 108.800 0.128 0.000 2.511 206 G HA2 -0.316 3.645 3.960 0.001 0.000 0.216 206 G HA3 -0.316 3.645 3.960 0.001 0.000 0.216 206 G C 1.989 176.984 174.900 0.158 0.000 1.218 206 G CA 1.344 46.552 45.100 0.179 0.000 0.788 206 G HN 0.357 nan 8.290 nan 0.000 0.560 207 C N -0.012 119.344 119.300 0.092 0.000 2.398 207 C HA -0.064 4.397 4.460 0.001 0.000 0.276 207 C C 2.796 177.782 174.990 -0.007 0.000 1.222 207 C CA 1.003 60.040 59.018 0.032 0.000 1.746 207 C CB -1.154 26.598 27.740 0.020 0.000 2.039 207 C HN 0.579 nan 8.230 nan 0.000 0.470 208 R N 0.532 121.043 120.500 0.018 0.000 2.185 208 R HA -0.154 4.187 4.340 0.001 0.000 0.247 208 R C 1.720 178.010 176.300 -0.017 0.000 1.159 208 R CA 1.758 57.860 56.100 0.003 0.000 0.988 208 R CB -0.074 30.246 30.300 0.033 0.000 0.871 208 R HN 0.507 nan 8.270 nan 0.000 0.458 209 V N -0.263 119.664 119.914 0.022 0.000 2.500 209 V HA 0.016 4.137 4.120 0.001 0.000 0.243 209 V C 2.336 178.338 176.094 -0.154 0.000 1.039 209 V CA 1.306 63.626 62.300 0.033 0.000 1.053 209 V CB -0.354 31.595 31.823 0.211 0.000 0.695 209 V HN 0.465 nan 8.190 nan 0.000 0.463 210 A N 0.006 122.660 122.820 -0.277 0.000 1.859 210 A HA -0.344 3.976 4.320 0.001 0.000 0.217 210 A C 2.171 179.458 177.584 -0.494 0.000 1.198 210 A CA 2.401 53.988 52.037 -0.749 0.000 0.629 210 A CB -0.701 18.028 19.000 -0.451 0.000 0.830 210 A HN 0.591 nan 8.150 nan 0.000 0.446 211 Q N -0.791 118.848 119.800 -0.268 0.000 2.112 211 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 211 Q C 2.049 177.915 176.000 -0.224 0.000 0.987 211 Q CA 1.531 57.214 55.803 -0.200 0.000 0.858 211 Q CB -0.438 28.230 28.738 -0.118 0.000 0.905 211 Q HN 0.684 nan 8.270 nan 0.000 0.420 212 A N 0.227 122.895 122.820 -0.253 0.000 2.258 212 A HA -0.106 4.214 4.320 0.001 0.000 0.206 212 A C 0.911 178.201 177.584 -0.490 0.000 1.222 212 A CA 0.795 52.622 52.037 -0.350 0.000 0.822 212 A CB 0.008 18.786 19.000 -0.370 0.000 0.804 212 A HN 0.315 nan 8.150 nan 0.000 0.483 213 E N -2.016 117.964 120.200 -0.366 0.000 2.671 213 E HA 0.315 4.666 4.350 0.001 0.000 0.204 213 E C 0.325 176.776 176.600 -0.248 0.000 0.940 213 E CA 0.357 56.591 56.400 -0.277 0.000 1.328 213 E CB 1.076 30.655 29.700 -0.200 0.000 1.214 213 E HN 0.570 nan 8.360 nan 0.000 0.624 219 E N -0.246 119.957 120.200 0.004 0.000 2.265 219 E HA 0.002 4.353 4.350 0.001 0.000 0.196 219 E C 2.320 178.924 176.600 0.006 0.000 0.996 219 E CA 2.487 58.889 56.400 0.004 0.000 0.832 219 E CB -1.644 28.056 29.700 0.000 0.000 0.756 219 E HN 1.222 nan 8.360 nan 0.000 0.491 220 Q N 0.118 119.924 119.800 0.010 0.000 2.123 220 Q HA -0.121 4.220 4.340 0.001 0.000 0.199 220 Q C 2.632 178.649 176.000 0.027 0.000 0.966 220 Q CA 2.037 57.846 55.803 0.011 0.000 0.845 220 Q CB -1.335 27.407 28.738 0.008 0.000 0.907 220 Q HN 0.718 nan 8.270 nan 0.000 0.439 221 T N 0.582 115.166 114.554 0.049 0.000 2.699 221 T HA -0.179 4.172 4.350 0.001 0.000 0.268 221 T C 2.027 176.768 174.700 0.067 0.000 1.036 221 T CA 1.579 63.743 62.100 0.106 0.000 1.147 221 T CB -0.681 68.272 68.868 0.142 0.000 0.862 221 T HN 0.348 nan 8.240 nan 0.000 0.446 222 V N 2.407 122.333 119.914 0.021 0.000 2.392 222 V HA -0.235 3.886 4.120 0.001 0.000 0.249 222 V C 2.238 178.309 176.094 -0.039 0.000 1.059 222 V CA 2.104 64.394 62.300 -0.016 0.000 1.051 222 V CB -0.890 30.927 31.823 -0.009 0.000 0.658 222 V HN 0.490 nan 8.190 nan 0.000 0.455 223 D N 0.239 120.626 120.400 -0.022 0.000 2.144 223 D HA -0.150 4.491 4.640 0.001 0.000 0.199 223 D C 2.303 178.568 176.300 -0.058 0.000 0.984 223 D CA 1.794 55.774 54.000 -0.034 0.000 0.834 223 D CB -0.381 40.408 40.800 -0.019 0.000 0.955 223 D HN 0.604 nan 8.370 nan 0.000 0.465 224 T N -0.358 114.177 114.554 -0.031 0.000 2.777 224 T HA -0.116 4.234 4.350 0.001 0.000 0.266 224 T C 2.127 176.759 174.700 -0.112 0.000 1.040 224 T CA 0.607 62.690 62.100 -0.028 0.000 1.141 224 T CB -0.583 68.319 68.868 0.057 0.000 0.868 224 T HN 0.122 nan 8.240 nan 0.000 0.444 225 I N 0.891 121.363 120.570 -0.164 0.000 2.127 225 I HA -0.194 3.977 4.170 0.001 0.000 0.241 225 I C 2.819 178.480 176.117 -0.760 0.000 1.075 225 I CA 1.340 62.377 61.300 -0.439 0.000 1.334 225 I CB -0.499 37.262 38.000 -0.398 0.000 1.040 225 I HN 0.139 nan 8.210 nan 0.000 0.405 226 M N -0.016 119.332 119.600 -0.421 0.000 2.108 226 M HA -0.182 4.298 4.480 0.001 0.000 0.261 226 M C 2.476 178.639 176.300 -0.228 0.000 1.066 226 M CA 2.018 57.167 55.300 -0.251 0.000 1.107 226 M CB -1.715 30.860 32.600 -0.041 0.000 1.356 226 M HN 0.282 nan 8.290 nan 0.000 0.406 227 T N 1.367 115.802 114.554 -0.198 0.000 2.684 227 T HA -0.119 4.232 4.350 0.001 0.000 0.267 227 T C 1.961 176.534 174.700 -0.211 0.000 1.036 227 T CA 1.435 63.446 62.100 -0.149 0.000 1.148 227 T CB -0.429 68.377 68.868 -0.103 0.000 0.863 227 T HN 0.303 nan 8.240 nan 0.000 0.436 228 I N 0.129 120.516 120.570 -0.305 0.000 2.145 228 I HA -0.280 3.890 4.170 0.001 0.000 0.244 228 I C 2.194 177.971 176.117 -0.567 0.000 1.075 228 I CA 1.758 62.845 61.300 -0.356 0.000 1.332 228 I CB -0.560 37.250 38.000 -0.318 0.000 1.033 228 I HN 0.357 nan 8.210 nan 0.000 0.410 229 Y N 0.761 120.732 120.300 -0.548 0.000 2.128 229 Y HA -0.323 4.228 4.550 0.002 0.000 0.284 229 Y C 2.804 178.427 175.900 -0.462 0.000 1.154 229 Y CA 0.800 58.484 58.100 -0.694 0.000 1.149 229 Y CB -0.529 37.782 38.460 -0.248 0.000 0.976 229 Y HN 0.262 nan 8.280 nan 0.000 0.505 230 Q N -0.130 119.619 119.800 -0.086 0.000 2.248 230 Q HA -0.178 4.162 4.340 0.001 0.000 0.208 230 Q C 2.483 178.445 176.000 -0.063 0.000 0.984 230 Q CA 1.130 56.908 55.803 -0.042 0.000 0.875 230 Q CB -0.588 28.134 28.738 -0.027 0.000 0.910 230 Q HN 0.618 nan 8.270 nan 0.000 0.433 231 G N 0.359 109.070 108.800 -0.149 0.000 2.422 231 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 231 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 231 G C 0.129 175.054 174.900 0.042 0.000 1.140 231 G CA 0.070 45.124 45.100 -0.076 0.000 0.775 231 G HN 0.163 nan 8.290 nan 0.000 0.545 232 Y N 2.083 122.402 120.300 0.031 0.000 2.497 232 Y HA 0.283 4.834 4.550 0.001 0.000 0.334 232 Y C -1.405 174.454 175.900 -0.068 0.000 1.199 232 Y CA -3.309 54.779 58.100 -0.020 0.000 1.425 232 Y CB 0.065 38.509 38.460 -0.027 0.000 1.291 232 Y HN 0.061 nan 8.280 nan 0.000 0.562 233 P HA 0.131 nan 4.420 nan 0.000 0.277 233 P C -0.002 177.226 177.300 -0.119 0.000 1.271 233 P CA -0.261 62.810 63.100 -0.049 0.000 0.795 233 P CB 1.311 32.946 31.700 -0.108 0.000 1.101 234 D N -0.230 120.096 120.400 -0.124 0.000 2.149 234 D HA -0.121 4.519 4.640 0.001 0.000 0.201 234 D C 1.529 177.696 176.300 -0.222 0.000 0.972 234 D CA 1.364 55.260 54.000 -0.173 0.000 0.835 234 D CB -0.199 40.542 40.800 -0.098 0.000 0.966 234 D HN 0.567 nan 8.370 nan 0.000 0.476 235 E N 0.029 120.094 120.200 -0.226 0.000 2.427 235 E HA -0.048 4.303 4.350 0.001 0.000 0.196 235 E C 1.014 177.389 176.600 -0.375 0.000 1.028 235 E CA 0.092 56.343 56.400 -0.249 0.000 0.864 235 E CB -0.266 29.312 29.700 -0.203 0.000 0.813 235 E HN 0.193 nan 8.360 nan 0.000 0.514 236 M N 1.875 121.188 119.600 -0.479 0.000 2.184 236 M HA 0.298 4.779 4.480 0.001 0.000 0.351 236 M C 0.075 176.134 176.300 -0.402 0.000 1.395 236 M CA -0.113 54.830 55.300 -0.596 0.000 1.117 236 M CB 0.671 32.922 32.600 -0.583 0.000 1.708 236 M HN 0.171 nan 8.290 nan 0.000 0.468 237 G N 2.848 111.499 108.800 -0.248 0.000 2.462 237 G HA2 0.569 4.530 3.960 0.001 0.000 0.319 237 G HA3 0.569 4.530 3.960 0.001 0.000 0.319 237 G C -0.442 174.241 174.900 -0.362 0.000 1.171 237 G CA -0.509 44.225 45.100 -0.610 0.000 0.920 237 G HN 0.768 nan 8.290 nan 0.000 0.499 238 T N -2.537 111.774 114.554 -0.405 0.000 2.912 238 T HA 0.419 4.770 4.350 0.001 0.000 0.280 238 T C 1.813 176.501 174.700 -0.020 0.000 0.989 238 T CA 0.437 62.444 62.100 -0.155 0.000 0.995 238 T CB 1.385 70.159 68.868 -0.156 0.000 1.077 238 T HN 0.825 nan 8.240 nan 0.000 0.531 239 S N 1.034 116.800 115.700 0.111 0.000 2.382 239 S HA -0.176 4.295 4.470 0.001 0.000 0.228 239 S C 2.122 176.784 174.600 0.102 0.000 1.027 239 S CA 1.132 59.448 58.200 0.192 0.000 0.991 239 S CB -0.841 62.430 63.200 0.117 0.000 0.823 239 S HN 0.698 nan 8.310 nan 0.000 0.469 240 M N 0.071 119.686 119.600 0.024 0.000 2.175 240 M HA -0.008 4.472 4.480 0.001 0.000 0.264 240 M C 2.077 178.328 176.300 -0.083 0.000 1.063 240 M CA 1.522 56.809 55.300 -0.021 0.000 1.119 240 M CB -0.292 32.290 32.600 -0.030 0.000 1.377 240 M HN 0.498 nan 8.290 nan 0.000 0.415 241 Y N -0.009 120.145 120.300 -0.243 0.000 2.224 241 Y HA -0.293 4.258 4.550 0.001 0.000 0.289 241 Y C 1.445 177.140 175.900 -0.342 0.000 1.146 241 Y CA 1.835 59.729 58.100 -0.344 0.000 1.182 241 Y CB -0.530 37.645 38.460 -0.474 0.000 0.983 241 Y HN 0.239 nan 8.280 nan 0.000 0.524 242 Y N 0.566 120.721 120.300 -0.242 0.000 2.314 242 Y HA -0.155 4.395 4.550 0.001 0.000 0.293 242 Y C 2.239 177.885 175.900 -0.424 0.000 1.129 242 Y CA 1.385 59.230 58.100 -0.425 0.000 1.201 242 Y CB -0.661 37.726 38.460 -0.120 0.000 0.999 242 Y HN 0.189 nan 8.280 nan 0.000 0.541 243 D N -0.096 120.275 120.400 -0.050 0.000 2.097 243 D HA -0.165 4.476 4.640 0.001 0.000 0.197 243 D C 2.301 178.556 176.300 -0.075 0.000 0.984 243 D CA 1.120 55.124 54.000 0.006 0.000 0.826 243 D CB -0.470 40.361 40.800 0.052 0.000 0.973 243 D HN 0.317 nan 8.370 nan 0.000 0.460 244 I N 0.348 120.769 120.570 -0.249 0.000 2.315 244 I HA -0.212 3.958 4.170 0.001 0.000 0.248 244 I C 1.948 177.947 176.117 -0.196 0.000 1.117 244 I CA 0.733 61.822 61.300 -0.351 0.000 1.404 244 I CB 0.277 37.961 38.000 -0.528 0.000 1.071 244 I HN -0.162 nan 8.210 nan 0.000 0.419 245 V N -0.126 119.573 119.914 -0.358 0.000 2.548 245 V HA -0.259 3.862 4.120 0.001 0.000 0.249 245 V C 1.594 177.615 176.094 -0.121 0.000 1.055 245 V CA 1.737 63.837 62.300 -0.332 0.000 1.065 245 V CB -0.976 30.461 31.823 -0.644 0.000 0.681 245 V HN 0.504 nan 8.190 nan 0.000 0.462 246 H N -0.428 118.615 119.070 -0.044 0.000 2.524 246 H HA 0.171 4.728 4.556 0.001 0.000 0.280 246 H C 0.568 175.923 175.328 0.044 0.000 1.018 246 H CA -0.242 55.811 56.048 0.007 0.000 1.165 246 H CB 0.030 29.805 29.762 0.022 0.000 1.411 246 H HN 0.437 nan 8.280 nan 0.000 0.569 247 Q N 0.553 120.459 119.800 0.177 0.000 2.475 247 Q HA -0.205 4.136 4.340 0.001 0.000 0.280 247 Q C -0.365 175.764 176.000 0.215 0.000 1.234 247 Q CA 0.157 56.089 55.803 0.215 0.000 0.873 247 Q CB -0.721 28.087 28.738 0.116 0.000 1.256 247 Q HN 0.495 nan 8.270 nan 0.000 0.475 248 Q N -0.173 119.768 119.800 0.235 0.000 2.249 248 Q HA 0.442 4.782 4.340 0.001 0.000 0.226 248 Q C -2.064 174.081 176.000 0.242 0.000 0.983 248 Q CA -2.048 53.880 55.803 0.208 0.000 0.930 248 Q CB 0.079 28.936 28.738 0.199 0.000 1.193 248 Q HN 0.021 nan 8.270 nan 0.000 0.508 249 P HA 0.170 nan 4.420 nan 0.000 0.272 249 P C -0.547 176.790 177.300 0.062 0.000 1.240 249 P CA -0.042 63.073 63.100 0.025 0.000 0.791 249 P CB 0.517 32.007 31.700 -0.350 0.000 0.978 250 L N 1.112 122.394 121.223 0.099 0.000 2.334 250 L HA 0.332 4.673 4.340 0.001 0.000 0.272 250 L C 1.264 178.244 176.870 0.183 0.000 1.020 250 L CA -0.584 54.328 54.840 0.121 0.000 0.812 250 L CB 1.081 43.179 42.059 0.065 0.000 1.264 250 L HN 0.375 nan 8.230 nan 0.000 0.439 251 E N 0.661 120.981 120.200 0.201 0.000 2.438 251 E HA -0.087 4.264 4.350 0.001 0.000 0.192 251 E C 1.545 178.227 176.600 0.137 0.000 1.110 251 E CA 0.033 56.546 56.400 0.188 0.000 0.893 251 E CB 0.344 30.107 29.700 0.106 0.000 0.990 251 E HN 0.516 nan 8.360 nan 0.000 0.490 252 V N 1.376 121.374 119.914 0.140 0.000 2.324 252 V HA -0.297 3.824 4.120 0.001 0.000 0.250 252 V C 1.973 178.179 176.094 0.187 0.000 1.060 252 V CA 1.958 64.353 62.300 0.158 0.000 1.042 252 V CB -0.028 31.900 31.823 0.174 0.000 0.650 252 V HN 0.212 nan 8.190 nan 0.000 0.450 253 E N 0.285 120.596 120.200 0.184 0.000 2.153 253 E HA -0.109 4.242 4.350 0.001 0.000 0.194 253 E C 2.118 178.815 176.600 0.162 0.000 0.988 253 E CA 1.507 58.017 56.400 0.183 0.000 0.811 253 E CB -0.550 29.244 29.700 0.158 0.000 0.746 253 E HN 0.735 nan 8.360 nan 0.000 0.466 254 A N -0.287 122.611 122.820 0.130 0.000 2.132 254 A HA 0.120 4.441 4.320 0.001 0.000 0.213 254 A C 1.896 179.504 177.584 0.041 0.000 1.154 254 A CA 0.275 52.369 52.037 0.095 0.000 0.753 254 A CB 0.061 19.082 19.000 0.035 0.000 0.826 254 A HN 0.095 nan 8.150 nan 0.000 0.469 255 I N -1.953 118.651 120.570 0.057 0.000 5.802 255 I HA 0.016 4.186 4.170 0.001 0.000 0.233 255 I C 2.157 178.323 176.117 0.082 0.000 0.873 255 I CA -0.020 61.291 61.300 0.019 0.000 1.955 255 I CB -0.590 37.416 38.000 0.011 0.000 1.439 255 I HN 0.048 nan 8.210 nan 0.000 0.475 256 Q N 1.373 121.236 119.800 0.105 0.000 2.173 256 Q HA -0.183 4.158 4.340 0.001 0.000 0.208 256 Q C 1.970 177.981 176.000 0.018 0.000 0.989 256 Q CA 2.133 58.014 55.803 0.130 0.000 0.872 256 Q CB -0.782 28.088 28.738 0.220 0.000 0.909 256 Q HN 0.733 nan 8.270 nan 0.000 0.420 257 G N -0.854 107.940 108.800 -0.010 0.000 2.403 257 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 257 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 257 G C 1.188 176.030 174.900 -0.096 0.000 1.154 257 G CA 0.346 45.265 45.100 -0.302 0.000 0.784 257 G HN 0.364 nan 8.290 nan 0.000 0.538 258 F N 1.411 121.317 119.950 -0.074 0.000 2.102 258 F HA -0.023 4.505 4.527 0.001 0.000 0.298 258 F C 2.466 178.261 175.800 -0.009 0.000 1.105 258 F CA 1.326 59.305 58.000 -0.036 0.000 1.239 258 F CB -0.109 38.854 39.000 -0.061 0.000 0.991 258 F HN 0.091 nan 8.300 nan 0.000 0.474 259 I N -0.969 119.727 120.570 0.209 0.000 2.142 259 I HA -0.335 3.835 4.170 0.001 0.000 0.240 259 I C 2.280 178.464 176.117 0.113 0.000 1.078 259 I CA 1.781 63.207 61.300 0.209 0.000 1.343 259 I CB -0.880 37.255 38.000 0.225 0.000 1.046 259 I HN 0.209 nan 8.210 nan 0.000 0.405 260 Y N 1.873 122.111 120.300 -0.103 0.000 2.151 260 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 260 Y C 2.745 178.550 175.900 -0.158 0.000 1.166 260 Y CA 1.705 59.703 58.100 -0.169 0.000 1.163 260 Y CB -0.213 37.963 38.460 -0.472 0.000 0.974 260 Y HN -0.026 nan 8.280 nan 0.000 0.511 261 R N -0.451 119.998 120.500 -0.085 0.000 2.075 261 R HA -0.120 4.220 4.340 0.001 0.000 0.232 261 R C 2.342 178.523 176.300 -0.199 0.000 1.126 261 R CA 1.211 57.220 56.100 -0.152 0.000 0.963 261 R CB -0.120 30.090 30.300 -0.150 0.000 0.858 261 R HN 0.267 nan 8.270 nan 0.000 0.435 262 R N 0.347 120.741 120.500 -0.176 0.000 2.081 262 R HA -0.052 4.288 4.340 0.001 0.000 0.235 262 R C 2.168 178.504 176.300 0.059 0.000 1.131 262 R CA 1.469 57.549 56.100 -0.032 0.000 0.960 262 R CB -0.823 29.559 30.300 0.137 0.000 0.856 262 R HN 0.214 nan 8.270 nan 0.000 0.436 263 A N 1.114 123.941 122.820 0.012 0.000 1.978 263 A HA -0.185 4.136 4.320 0.001 0.000 0.220 263 A C 2.267 179.795 177.584 -0.093 0.000 1.170 263 A CA 1.529 53.562 52.037 -0.007 0.000 0.636 263 A CB -0.312 18.663 19.000 -0.042 0.000 0.810 263 A HN 0.083 nan 8.150 nan 0.000 0.448 264 R N -0.271 120.097 120.500 -0.220 0.000 2.090 264 R HA 0.019 4.360 4.340 0.001 0.000 0.228 264 R C 1.984 178.192 176.300 -0.154 0.000 1.110 264 R CA 1.584 57.547 56.100 -0.229 0.000 0.973 264 R CB -0.560 29.544 30.300 -0.326 0.000 0.869 264 R HN 0.712 nan 8.270 nan 0.000 0.440 265 E N -0.762 119.330 120.200 -0.181 0.000 2.038 265 E HA -0.193 4.158 4.350 0.001 0.000 0.195 265 E C 1.165 177.588 176.600 -0.295 0.000 1.000 265 E CA 1.388 57.629 56.400 -0.266 0.000 0.803 265 E CB -0.044 29.425 29.700 -0.385 0.000 0.750 265 E HN 0.490 nan 8.360 nan 0.000 0.448 266 H N -0.665 118.374 119.070 -0.051 0.000 2.547 266 H HA 0.094 4.650 4.556 0.001 0.000 0.266 266 H C 0.425 175.730 175.328 -0.038 0.000 0.988 266 H CA 0.671 56.697 56.048 -0.036 0.000 1.147 266 H CB 0.061 29.808 29.762 -0.027 0.000 1.365 266 H HN 0.223 nan 8.280 nan 0.000 0.589 267 N N 0.044 118.754 118.700 0.017 0.000 2.776 267 N HA -0.153 4.588 4.740 0.001 0.000 0.249 267 N C -0.672 174.842 175.510 0.007 0.000 1.111 267 N CA 0.148 53.196 53.050 -0.005 0.000 0.711 267 N CB -1.188 37.299 38.487 -0.001 0.000 1.065 267 N HN 0.230 nan 8.380 nan 0.000 0.556 268 L N -0.859 120.372 121.223 0.014 0.000 2.469 268 L HA 0.428 4.769 4.340 0.001 0.000 0.253 268 L C 0.438 177.313 176.870 0.008 0.000 1.143 268 L CA -0.481 54.370 54.840 0.019 0.000 0.804 268 L CB 0.565 42.644 42.059 0.033 0.000 1.214 268 L HN 0.083 nan 8.230 nan 0.000 0.476 269 D N -0.251 120.165 120.400 0.026 0.000 2.441 269 D HA 0.296 4.937 4.640 0.001 0.000 0.231 269 D C -0.667 175.671 176.300 0.064 0.000 1.073 269 D CA -0.136 53.884 54.000 0.034 0.000 0.850 269 D CB 0.851 41.671 40.800 0.033 0.000 1.062 269 D HN 0.545 nan 8.370 nan 0.000 0.524 270 T N 0.855 115.453 114.554 0.073 0.000 3.658 270 T HA 0.318 4.669 4.350 0.001 0.000 0.245 270 T C -2.252 172.535 174.700 0.145 0.000 1.292 270 T CA -1.409 60.767 62.100 0.128 0.000 1.598 270 T CB 1.040 69.981 68.868 0.123 0.000 0.861 270 T HN 0.027 nan 8.240 nan 0.000 0.663 271 P HA -0.071 nan 4.420 nan 0.000 0.216 271 P C 0.752 178.052 177.300 -0.001 0.000 1.150 271 P CA 0.950 64.046 63.100 -0.007 0.000 0.837 271 P CB -0.091 31.519 31.700 -0.150 0.000 0.786 272 Y N -0.883 119.482 120.300 0.108 0.000 2.200 272 Y HA -0.113 4.439 4.550 0.002 0.000 0.290 272 Y C 2.324 178.312 175.900 0.146 0.000 1.137 272 Y CA 0.874 59.042 58.100 0.114 0.000 1.163 272 Y CB -1.286 37.231 38.460 0.095 0.000 0.988 272 Y HN -0.125 nan 8.280 nan 0.000 0.518 273 L N 0.101 121.522 121.223 0.330 0.000 2.056 273 L HA -0.141 4.200 4.340 0.001 0.000 0.207 273 L C 1.562 178.631 176.870 0.333 0.000 1.078 273 L CA 1.893 56.911 54.840 0.297 0.000 0.749 273 L CB -0.691 41.529 42.059 0.270 0.000 0.901 273 L HN -0.002 nan 8.230 nan 0.000 0.433 274 D N -0.581 120.017 120.400 0.330 0.000 2.106 274 D HA -0.234 4.407 4.640 0.001 0.000 0.191 274 D C 2.270 178.702 176.300 0.219 0.000 0.997 274 D CA 2.172 56.392 54.000 0.366 0.000 0.834 274 D CB -0.476 40.498 40.800 0.290 0.000 0.956 274 D HN 0.568 nan 8.370 nan 0.000 0.448 275 T N -0.873 113.782 114.554 0.169 0.000 2.777 275 T HA -0.136 4.215 4.350 0.001 0.000 0.266 275 T C 1.997 176.841 174.700 0.240 0.000 1.040 275 T CA 0.659 62.842 62.100 0.139 0.000 1.141 275 T CB -0.367 68.590 68.868 0.149 0.000 0.868 275 T HN -0.049 nan 8.240 nan 0.000 0.444 276 I N 0.677 121.407 120.570 0.266 0.000 2.127 276 I HA -0.058 4.113 4.170 0.001 0.000 0.241 276 I C 2.229 178.485 176.117 0.230 0.000 1.075 276 I CA 1.353 62.812 61.300 0.265 0.000 1.334 276 I CB -0.915 37.221 38.000 0.227 0.000 1.040 276 I HN 0.423 nan 8.210 nan 0.000 0.405 277 Y N 0.969 121.312 120.300 0.070 0.000 2.200 277 Y HA -0.256 4.295 4.550 0.002 0.000 0.290 277 Y C 2.794 178.631 175.900 -0.106 0.000 1.137 277 Y CA 1.625 59.699 58.100 -0.043 0.000 1.163 277 Y CB -0.772 37.581 38.460 -0.178 0.000 0.988 277 Y HN 0.325 nan 8.280 nan 0.000 0.518 278 S N -0.607 114.900 115.700 -0.321 0.000 2.399 278 S HA -0.201 4.270 4.470 0.001 0.000 0.231 278 S C 1.869 176.236 174.600 -0.387 0.000 1.022 278 S CA 1.257 59.172 58.200 -0.474 0.000 0.983 278 S CB -1.238 61.747 63.200 -0.358 0.000 0.803 278 S HN 0.352 nan 8.310 nan 0.000 0.480 279 F N 0.894 120.760 119.950 -0.140 0.000 2.234 279 F HA 0.245 4.772 4.527 0.000 0.000 0.296 279 F C 2.078 177.838 175.800 -0.066 0.000 1.089 279 F CA 0.339 58.294 58.000 -0.075 0.000 1.343 279 F CB -0.416 38.569 39.000 -0.026 0.000 1.040 279 F HN 0.219 nan 8.300 nan 0.000 0.498 280 L N -0.051 121.220 121.223 0.080 0.000 2.109 280 L HA -0.108 4.233 4.340 0.001 0.000 0.207 280 L C 2.505 179.365 176.870 -0.017 0.000 1.086 280 L CA 1.426 56.295 54.840 0.047 0.000 0.760 280 L CB -1.151 40.944 42.059 0.061 0.000 0.910 280 L HN 0.021 nan 8.230 nan 0.000 0.437 281 R N 0.376 120.701 120.500 -0.292 0.000 2.081 281 R HA -0.103 4.238 4.340 0.001 0.000 0.235 281 R C 2.155 178.365 176.300 -0.150 0.000 1.131 281 R CA 1.800 57.687 56.100 -0.355 0.000 0.960 281 R CB -0.693 29.100 30.300 -0.845 0.000 0.856 281 R HN 0.263 nan 8.270 nan 0.000 0.436 282 A N -0.405 122.342 122.820 -0.123 0.000 1.902 282 A HA -0.190 4.131 4.320 0.001 0.000 0.217 282 A C 2.196 179.796 177.584 0.027 0.000 1.181 282 A CA 1.497 53.502 52.037 -0.055 0.000 0.623 282 A CB -1.055 17.921 19.000 -0.040 0.000 0.818 282 A HN 0.626 nan 8.150 nan 0.000 0.443 283 Y N 0.235 120.530 120.300 -0.008 0.000 2.128 283 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 283 Y C 2.614 178.518 175.900 0.008 0.000 1.154 283 Y CA 2.395 60.504 58.100 0.016 0.000 1.149 283 Y CB -0.144 38.329 38.460 0.022 0.000 0.976 283 Y HN 0.297 nan 8.280 nan 0.000 0.505 284 Q N -0.168 119.725 119.800 0.156 0.000 2.084 284 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 284 Q C 2.106 178.081 176.000 -0.041 0.000 0.978 284 Q CA 1.473 57.321 55.803 0.074 0.000 0.844 284 Q CB -0.247 28.549 28.738 0.097 0.000 0.898 284 Q HN 0.589 nan 8.270 nan 0.000 0.426 285 Q N 0.174 119.942 119.800 -0.053 0.000 2.119 285 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 285 Q C 1.714 177.669 176.000 -0.074 0.000 0.972 285 Q CA 1.178 56.940 55.803 -0.068 0.000 0.847 285 Q CB -0.514 28.172 28.738 -0.086 0.000 0.903 285 Q HN 0.392 nan 8.270 nan 0.000 0.433 286 N N 0.916 119.560 118.700 -0.093 0.000 2.106 286 N HA -0.181 4.560 4.740 0.001 0.000 0.188 286 N C 1.677 177.153 175.510 -0.056 0.000 1.029 286 N CA 1.259 54.278 53.050 -0.052 0.000 0.848 286 N CB 0.008 38.463 38.487 -0.053 0.000 1.007 286 N HN 0.067 nan 8.380 nan 0.000 0.423 287 E N -0.002 120.072 120.200 -0.211 0.000 2.070 287 E HA -0.146 4.205 4.350 0.001 0.000 0.197 287 E C 1.851 178.455 176.600 0.007 0.000 1.004 287 E CA 1.559 57.864 56.400 -0.157 0.000 0.805 287 E CB -0.810 28.733 29.700 -0.262 0.000 0.744 287 E HN 0.520 nan 8.360 nan 0.000 0.451 288 G N -0.595 108.199 108.800 -0.011 0.000 2.402 288 G HA2 -0.291 3.670 3.960 0.001 0.000 0.216 288 G HA3 -0.291 3.670 3.960 0.001 0.000 0.216 288 G C 1.623 176.542 174.900 0.032 0.000 1.162 288 G CA 1.059 46.165 45.100 0.011 0.000 0.777 288 G HN 0.388 nan 8.290 nan 0.000 0.539 289 H N 0.267 119.245 119.070 -0.153 0.000 2.387 289 H HA -0.008 4.549 4.556 0.001 0.000 0.299 289 H C 1.565 176.695 175.328 -0.330 0.000 1.090 289 H CA 1.432 57.310 56.048 -0.282 0.000 1.332 289 H CB -0.139 29.360 29.762 -0.438 0.000 1.386 289 H HN 0.556 nan 8.280 nan 0.000 0.516 290 H N -1.421 117.616 119.070 -0.055 0.000 2.542 290 H HA 0.131 4.687 4.556 0.001 0.000 0.283 290 H C 0.376 175.668 175.328 -0.060 0.000 1.059 290 H CA 0.025 56.001 56.048 -0.120 0.000 1.162 290 H CB 0.068 29.766 29.762 -0.107 0.000 1.539 290 H HN 0.357 nan 8.280 nan 0.000 0.543 291 H N 0.000 119.064 119.070 -0.010 0.000 2.539 291 H HA 0.000 4.557 4.556 0.001 0.000 0.296 291 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 291 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 291 H HN 0.000 nan 8.280 nan 0.000 0.496