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 1dm2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 E N 0.380 120.544 120.200 -0.060 0.000 2.510 2 E HA -0.052 4.296 4.350 -0.003 0.000 0.202 2 E C -0.003 176.512 176.600 -0.141 0.000 1.072 2 E CA 1.037 57.391 56.400 -0.077 0.000 0.883 2 E CB -0.929 28.732 29.700 -0.065 0.000 0.818 2 E HN 0.685 nan 8.360 nan 0.000 0.548 3 N N 0.141 118.692 118.700 -0.248 0.000 2.276 3 N HA 0.164 4.902 4.740 -0.003 0.000 0.212 3 N C -0.964 174.069 175.510 -0.794 0.000 1.127 3 N CA 0.051 52.806 53.050 -0.491 0.000 0.834 3 N CB 0.033 38.152 38.487 -0.613 0.000 1.014 3 N HN -0.012 nan 8.380 nan 0.000 0.491 4 F N -0.140 119.744 119.950 -0.110 0.000 2.576 4 F HA 0.439 4.964 4.527 -0.002 0.000 0.313 4 F C -0.161 175.572 175.800 -0.113 0.000 1.078 4 F CA -1.107 56.825 58.000 -0.113 0.000 0.921 4 F CB 2.016 40.929 39.000 -0.145 0.000 1.232 4 F HN -0.264 nan 8.300 nan 0.000 0.459 5 Q N 2.364 122.235 119.800 0.118 0.000 2.357 5 Q HA 0.363 4.701 4.340 -0.003 0.000 0.266 5 Q C -1.062 174.945 176.000 0.013 0.000 1.021 5 Q CA -0.640 55.179 55.803 0.027 0.000 0.784 5 Q CB 1.238 29.978 28.738 0.003 0.000 1.243 5 Q HN 0.422 nan 8.270 nan 0.000 0.465 6 K N 2.171 122.546 120.400 -0.041 0.000 2.416 6 K HA 0.063 4.381 4.320 -0.003 0.000 0.283 6 K C 0.265 176.865 176.600 -0.001 0.000 1.037 6 K CA -0.059 56.190 56.287 -0.064 0.000 0.995 6 K CB 0.836 33.208 32.500 -0.213 0.000 0.938 6 K HN 0.474 nan 8.250 nan 0.000 0.475 7 V N 2.977 122.908 119.914 0.028 0.000 2.575 7 V HA -0.045 4.073 4.120 -0.003 0.000 0.242 7 V C 0.148 176.280 176.094 0.064 0.000 1.045 7 V CA 1.061 63.373 62.300 0.019 0.000 1.065 7 V CB -0.355 31.444 31.823 -0.039 0.000 0.717 7 V HN 0.988 nan 8.190 nan 0.000 0.467 8 E N -1.316 118.962 120.200 0.131 0.000 2.381 8 E HA 0.220 4.569 4.350 -0.003 0.000 0.281 8 E C -1.083 175.620 176.600 0.172 0.000 1.151 8 E CA -0.842 55.648 56.400 0.150 0.000 0.904 8 E CB 0.981 30.726 29.700 0.075 0.000 1.234 8 E HN -0.043 nan 8.360 nan 0.000 0.427 9 K N 2.482 122.912 120.400 0.050 0.000 2.338 9 K HA 0.209 4.527 4.320 -0.003 0.000 0.290 9 K C 0.604 177.130 176.600 -0.122 0.000 1.069 9 K CA -0.223 55.913 56.287 -0.251 0.000 0.941 9 K CB 0.169 32.475 32.500 -0.324 0.000 1.023 9 K HN 0.588 nan 8.250 nan 0.000 0.477 10 I N 1.015 121.530 120.570 -0.091 0.000 3.864 10 I HA 0.352 4.521 4.170 -0.003 0.000 0.326 10 I C 0.371 176.460 176.117 -0.047 0.000 1.444 10 I CA -0.472 60.824 61.300 -0.006 0.000 1.195 10 I CB -0.005 38.060 38.000 0.109 0.000 1.124 10 I HN 0.685 nan 8.210 nan 0.000 0.407 11 G N 2.071 110.806 108.800 -0.108 0.000 2.354 11 G HA2 0.016 3.975 3.960 -0.003 0.000 0.582 11 G HA3 0.016 3.975 3.960 -0.003 0.000 0.582 11 G C -1.438 173.388 174.900 -0.124 0.000 1.316 11 G CA -0.641 44.400 45.100 -0.098 0.000 0.995 11 G HN 0.572 nan 8.290 nan 0.000 0.573 12 E N -0.099 120.047 120.200 -0.090 0.000 2.325 12 E HA 0.564 4.913 4.350 -0.003 0.000 0.248 12 E C 0.596 177.163 176.600 -0.055 0.000 0.912 12 E CA -0.575 55.781 56.400 -0.073 0.000 0.782 12 E CB 1.490 31.150 29.700 -0.067 0.000 1.264 12 E HN 1.060 nan 8.360 nan 0.000 0.417 13 G N 1.833 110.614 108.800 -0.032 0.000 2.716 13 G HA2 0.043 4.002 3.960 -0.003 0.000 0.251 13 G HA3 0.043 4.002 3.960 -0.003 0.000 0.251 13 G C 0.822 175.703 174.900 -0.033 0.000 1.224 13 G CA -0.104 44.982 45.100 -0.024 0.000 0.891 13 G HN 0.467 nan 8.290 nan 0.000 0.561 14 T N -0.506 114.008 114.554 -0.067 0.000 2.746 14 T HA -0.154 4.195 4.350 -0.003 0.000 0.267 14 T C 1.627 176.221 174.700 -0.176 0.000 1.039 14 T CA 1.461 63.461 62.100 -0.166 0.000 1.142 14 T CB -0.216 68.488 68.868 -0.273 0.000 0.866 14 T HN 0.418 nan 8.240 nan 0.000 0.444 15 Y N 1.644 121.951 120.300 0.012 0.000 2.457 15 Y HA 0.505 5.054 4.550 -0.002 0.000 0.263 15 Y C 1.380 177.287 175.900 0.012 0.000 1.164 15 Y CA -0.571 57.537 58.100 0.014 0.000 1.274 15 Y CB 0.212 38.685 38.460 0.023 0.000 1.097 15 Y HN 0.386 nan 8.280 nan 0.000 0.523 16 G N -1.219 107.668 108.800 0.145 0.000 2.313 16 G HA2 0.287 4.245 3.960 -0.003 0.000 0.296 16 G HA3 0.287 4.245 3.960 -0.003 0.000 0.296 16 G C -1.959 172.985 174.900 0.074 0.000 1.356 16 G CA -0.701 44.462 45.100 0.105 0.000 0.833 16 G HN -0.107 nan 8.290 nan 0.000 0.552 17 V N -0.279 119.683 119.914 0.080 0.000 2.607 17 V HA 0.692 4.811 4.120 -0.003 0.000 0.289 17 V C -0.087 176.046 176.094 0.065 0.000 1.053 17 V CA -0.366 61.949 62.300 0.025 0.000 0.996 17 V CB 1.350 33.177 31.823 0.008 0.000 0.995 17 V HN 0.841 nan 8.190 nan 0.000 0.476 18 V N 7.353 127.235 119.914 -0.053 0.000 2.448 18 V HA 0.536 4.654 4.120 -0.003 0.000 0.295 18 V C -0.942 175.099 176.094 -0.088 0.000 1.025 18 V CA -0.568 61.748 62.300 0.027 0.000 0.859 18 V CB 1.306 33.143 31.823 0.023 0.000 0.988 18 V HN 0.852 nan 8.190 nan 0.000 0.431 19 Y N 2.013 122.352 120.300 0.065 0.000 2.562 19 Y HA 0.519 5.068 4.550 -0.002 0.000 0.343 19 Y C 0.228 176.140 175.900 0.019 0.000 1.025 19 Y CA -0.943 57.180 58.100 0.039 0.000 1.082 19 Y CB 1.905 40.378 38.460 0.022 0.000 1.264 19 Y HN 0.457 nan 8.280 nan 0.000 0.478 20 K N 1.843 122.339 120.400 0.161 0.000 2.227 20 K HA 0.811 5.130 4.320 -0.003 0.000 0.280 20 K C -1.227 175.351 176.600 -0.035 0.000 1.041 20 K CA -0.260 56.006 56.287 -0.035 0.000 0.905 20 K CB 0.638 33.023 32.500 -0.192 0.000 1.068 20 K HN 0.814 nan 8.250 nan 0.000 0.470 21 A N 4.475 127.249 122.820 -0.077 0.000 2.469 21 A HA 0.607 4.925 4.320 -0.003 0.000 0.299 21 A C -1.163 176.431 177.584 0.017 0.000 1.098 21 A CA -0.977 51.051 52.037 -0.016 0.000 0.737 21 A CB 1.289 20.277 19.000 -0.019 0.000 1.312 21 A HN 0.811 nan 8.150 nan 0.000 0.414 22 R N 1.973 122.519 120.500 0.077 0.000 2.310 22 R HA 0.246 4.585 4.340 -0.003 0.000 0.324 22 R C -0.710 175.667 176.300 0.128 0.000 0.955 22 R CA -0.837 55.300 56.100 0.063 0.000 0.830 22 R CB 1.251 31.554 30.300 0.004 0.000 1.154 22 R HN 0.750 nan 8.270 nan 0.000 0.458 23 N N 3.402 122.184 118.700 0.136 0.000 2.423 23 N HA -0.074 4.665 4.740 -0.003 0.000 0.275 23 N C 0.620 176.037 175.510 -0.155 0.000 1.283 23 N CA 0.549 53.554 53.050 -0.074 0.000 0.932 23 N CB 0.725 39.196 38.487 -0.027 0.000 1.185 23 N HN 0.531 nan 8.380 nan 0.000 0.483 24 K N 2.724 122.985 120.400 -0.232 0.000 2.127 24 K HA -0.194 4.125 4.320 -0.003 0.000 0.208 24 K C 1.601 178.117 176.600 -0.139 0.000 1.047 24 K CA 1.288 57.479 56.287 -0.160 0.000 0.927 24 K CB 0.167 32.561 32.500 -0.177 0.000 0.716 24 K HN 0.563 nan 8.250 nan 0.000 0.450 25 L N -0.258 120.858 121.223 -0.179 0.000 2.042 25 L HA -0.114 4.225 4.340 -0.003 0.000 0.204 25 L C 2.358 179.175 176.870 -0.088 0.000 1.130 25 L CA 1.627 56.391 54.840 -0.127 0.000 0.779 25 L CB -0.556 41.418 42.059 -0.142 0.000 0.918 25 L HN 0.229 nan 8.230 nan 0.000 0.450 26 T N -1.995 112.508 114.554 -0.085 0.000 3.139 26 T HA -0.033 4.316 4.350 -0.003 0.000 0.267 26 T C 1.428 176.112 174.700 -0.027 0.000 1.164 26 T CA 0.761 62.834 62.100 -0.045 0.000 1.075 26 T CB -0.803 68.047 68.868 -0.030 0.000 0.904 26 T HN 0.811 nan 8.240 nan 0.000 0.540 27 G N 1.839 110.617 108.800 -0.036 0.000 2.205 27 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.269 27 G HA3 -0.360 3.599 3.960 -0.003 0.000 0.269 27 G C -0.063 174.840 174.900 0.004 0.000 0.977 27 G CA 0.618 45.707 45.100 -0.018 0.000 0.652 27 G HN 1.057 nan 8.290 nan 0.000 0.539 28 E N -0.052 120.161 120.200 0.020 0.000 2.398 28 E HA 0.442 4.790 4.350 -0.003 0.000 0.263 28 E C -0.188 176.441 176.600 0.050 0.000 1.046 28 E CA -0.634 55.792 56.400 0.043 0.000 0.908 28 E CB 1.576 31.313 29.700 0.061 0.000 0.963 28 E HN 0.133 nan 8.360 nan 0.000 0.431 29 V N 3.647 123.576 119.914 0.026 0.000 2.407 29 V HA 0.290 4.409 4.120 -0.003 0.000 0.278 29 V C 0.409 176.503 176.094 0.001 0.000 1.037 29 V CA -0.305 61.967 62.300 -0.048 0.000 0.900 29 V CB 0.828 32.563 31.823 -0.147 0.000 0.983 29 V HN 0.649 nan 8.190 nan 0.000 0.459 30 V N 2.672 122.578 119.914 -0.012 0.000 3.105 30 V HA 1.052 5.170 4.120 -0.003 0.000 0.311 30 V C -0.325 175.809 176.094 0.066 0.000 1.287 30 V CA -0.919 61.427 62.300 0.076 0.000 1.066 30 V CB 2.066 33.930 31.823 0.069 0.000 1.105 30 V HN 0.976 nan 8.190 nan 0.000 0.462 31 A N 1.176 124.103 122.820 0.179 0.000 2.318 31 A HA 0.870 5.188 4.320 -0.003 0.000 0.317 31 A C -1.180 176.513 177.584 0.181 0.000 1.159 31 A CA -0.474 51.698 52.037 0.225 0.000 0.799 31 A CB 1.055 20.245 19.000 0.317 0.000 1.194 31 A HN 1.026 nan 8.150 nan 0.000 0.479 32 L N 1.907 123.202 121.223 0.121 0.000 2.307 32 L HA 0.545 4.884 4.340 -0.003 0.000 0.284 32 L C 0.087 177.104 176.870 0.245 0.000 1.023 32 L CA -0.093 54.797 54.840 0.084 0.000 0.810 32 L CB 1.657 43.660 42.059 -0.093 0.000 1.231 32 L HN 0.703 nan 8.230 nan 0.000 0.423 33 K N 4.247 124.819 120.400 0.287 0.000 2.394 33 K HA 0.316 4.634 4.320 -0.003 0.000 0.260 33 K C -0.723 176.034 176.600 0.262 0.000 0.967 33 K CA -0.669 55.793 56.287 0.292 0.000 0.855 33 K CB 0.929 33.641 32.500 0.354 0.000 1.101 33 K HN 0.417 nan 8.250 nan 0.000 0.433 34 K N 6.459 127.012 120.400 0.255 0.000 2.250 34 K HA 0.152 4.471 4.320 -0.003 0.000 0.285 34 K C -0.011 176.586 176.600 -0.006 0.000 1.097 34 K CA -0.519 55.831 56.287 0.106 0.000 0.913 34 K CB 0.354 32.988 32.500 0.224 0.000 1.179 34 K HN 0.497 nan 8.250 nan 0.000 0.462 46 S N -0.899 114.785 115.700 -0.028 0.000 2.478 46 S HA -0.047 4.421 4.470 -0.003 0.000 0.222 46 S C 1.536 176.122 174.600 -0.023 0.000 1.008 46 S CA 1.818 60.011 58.200 -0.013 0.000 0.928 46 S CB -0.106 63.099 63.200 0.007 0.000 0.781 46 S HN 0.640 nan 8.310 nan 0.000 0.518 47 T N 0.824 115.361 114.554 -0.028 0.000 2.857 47 T HA 0.154 4.502 4.350 -0.003 0.000 0.266 47 T C 1.747 176.423 174.700 -0.039 0.000 1.048 47 T CA 1.441 63.525 62.100 -0.026 0.000 1.139 47 T CB -0.634 68.222 68.868 -0.020 0.000 0.874 47 T HN 0.481 nan 8.240 nan 0.000 0.455 48 A N 0.786 123.569 122.820 -0.061 0.000 2.167 48 A HA 0.234 4.552 4.320 -0.003 0.000 0.214 48 A C 2.221 179.753 177.584 -0.086 0.000 1.151 48 A CA 0.444 52.432 52.037 -0.082 0.000 0.735 48 A CB -0.536 18.389 19.000 -0.124 0.000 0.802 48 A HN 0.555 nan 8.150 nan 0.000 0.467 49 I N -0.588 119.936 120.570 -0.078 0.000 2.500 49 I HA -0.068 4.100 4.170 -0.003 0.000 0.252 49 I C 2.298 178.391 176.117 -0.040 0.000 1.142 49 I CA 1.098 62.357 61.300 -0.069 0.000 1.451 49 I CB -0.520 37.453 38.000 -0.044 0.000 1.093 49 I HN 0.338 nan 8.210 nan 0.000 0.430 50 R N 0.294 120.775 120.500 -0.031 0.000 2.055 50 R HA -0.187 4.151 4.340 -0.003 0.000 0.226 50 R C 2.032 178.313 176.300 -0.032 0.000 1.135 50 R CA 1.306 57.392 56.100 -0.024 0.000 0.959 50 R CB -0.293 29.996 30.300 -0.017 0.000 0.854 50 R HN 0.180 nan 8.270 nan 0.000 0.431 51 E N 1.488 121.668 120.200 -0.034 0.000 2.095 51 E HA -0.253 4.095 4.350 -0.003 0.000 0.212 51 E C 1.670 178.244 176.600 -0.043 0.000 1.044 51 E CA 2.285 58.665 56.400 -0.034 0.000 0.857 51 E CB -0.336 29.343 29.700 -0.036 0.000 0.764 51 E HN 0.546 nan 8.360 nan 0.000 0.462 52 I N -2.471 118.069 120.570 -0.051 0.000 3.251 52 I HA 0.086 4.254 4.170 -0.003 0.000 0.277 52 I C 1.784 177.865 176.117 -0.060 0.000 1.268 52 I CA 0.875 62.142 61.300 -0.055 0.000 1.449 52 I CB 0.067 38.032 38.000 -0.058 0.000 1.083 52 I HN -0.088 nan 8.210 nan 0.000 0.464 53 S N 1.079 116.749 115.700 -0.051 0.000 2.496 53 S HA 0.182 4.650 4.470 -0.003 0.000 0.224 53 S C 1.699 176.270 174.600 -0.049 0.000 0.996 53 S CA 0.358 58.530 58.200 -0.045 0.000 0.927 53 S CB -0.020 63.162 63.200 -0.031 0.000 0.774 53 S HN 0.314 nan 8.310 nan 0.000 0.524 54 L N 1.132 122.323 121.223 -0.053 0.000 2.313 54 L HA 0.202 4.540 4.340 -0.003 0.000 0.214 54 L C 1.794 178.615 176.870 -0.082 0.000 1.119 54 L CA 1.090 55.894 54.840 -0.060 0.000 0.809 54 L CB -1.241 40.786 42.059 -0.053 0.000 0.933 54 L HN 0.330 nan 8.230 nan 0.000 0.449 55 L N -0.852 120.316 121.223 -0.091 0.000 2.156 55 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 55 L C 2.460 179.275 176.870 -0.091 0.000 1.095 55 L CA 0.706 55.471 54.840 -0.126 0.000 0.770 55 L CB -0.427 41.546 42.059 -0.143 0.000 0.914 55 L HN 0.234 nan 8.230 nan 0.000 0.439 56 K N 0.319 120.676 120.400 -0.071 0.000 2.160 56 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 56 K C 1.708 178.287 176.600 -0.035 0.000 1.047 56 K CA 1.113 57.368 56.287 -0.055 0.000 0.930 56 K CB -0.030 32.440 32.500 -0.051 0.000 0.720 56 K HN 0.388 nan 8.250 nan 0.000 0.450 57 E N 0.369 120.545 120.200 -0.040 0.000 2.442 57 E HA -0.060 4.288 4.350 -0.003 0.000 0.195 57 E C 0.648 177.248 176.600 0.001 0.000 1.030 57 E CA 0.052 56.436 56.400 -0.027 0.000 0.869 57 E CB -0.162 29.510 29.700 -0.047 0.000 0.857 57 E HN 0.075 nan 8.360 nan 0.000 0.505 58 L N 2.903 124.126 121.223 -0.000 0.000 2.395 58 L HA 0.129 4.467 4.340 -0.003 0.000 0.268 58 L C -0.988 175.989 176.870 0.178 0.000 1.223 58 L CA 0.089 55.003 54.840 0.123 0.000 1.093 58 L CB -0.722 41.341 42.059 0.006 0.000 1.349 58 L HN -0.207 nan 8.230 nan 0.000 0.427 59 N N 2.204 120.988 118.700 0.140 0.000 2.362 59 N HA 0.592 5.330 4.740 -0.003 0.000 0.298 59 N C -1.318 174.061 175.510 -0.219 0.000 1.048 59 N CA -0.623 52.427 53.050 -0.001 0.000 0.858 59 N CB 1.123 39.602 38.487 -0.014 0.000 1.218 59 N HN 0.545 nan 8.380 nan 0.000 0.488 60 H N 0.576 119.448 119.070 -0.329 0.000 3.064 60 H HA 0.303 4.857 4.556 -0.003 0.000 0.352 60 H C -2.297 172.904 175.328 -0.211 0.000 1.260 60 H CA -1.445 54.319 56.048 -0.472 0.000 1.160 60 H CB 1.796 31.079 29.762 -0.798 0.000 1.879 60 H HN 0.322 nan 8.280 nan 0.000 0.544 61 P HA -0.078 nan 4.420 nan 0.000 0.218 61 P C -0.245 177.049 177.300 -0.010 0.000 1.146 61 P CA 1.413 64.373 63.100 -0.233 0.000 0.813 61 P CB 0.160 31.669 31.700 -0.319 0.000 0.778 62 N N -1.173 117.687 118.700 0.268 0.000 2.273 62 N HA 0.222 4.961 4.740 -0.003 0.000 0.231 62 N C -0.232 175.387 175.510 0.181 0.000 1.134 62 N CA -0.051 53.131 53.050 0.220 0.000 0.856 62 N CB 0.232 38.844 38.487 0.209 0.000 1.068 62 N HN 0.126 nan 8.380 nan 0.000 0.510 63 I N 0.889 121.572 120.570 0.189 0.000 2.466 63 I HA 0.237 4.406 4.170 -0.003 0.000 0.289 63 I C -0.218 175.994 176.117 0.160 0.000 1.026 63 I CA -1.126 60.304 61.300 0.215 0.000 1.078 63 I CB 2.249 40.394 38.000 0.241 0.000 1.249 63 I HN -0.224 nan 8.210 nan 0.000 0.429 64 V N 6.271 126.284 119.914 0.166 0.000 2.557 64 V HA -0.085 4.034 4.120 -0.003 0.000 0.301 64 V C 0.746 176.965 176.094 0.209 0.000 1.026 64 V CA 0.170 62.552 62.300 0.136 0.000 1.137 64 V CB 0.237 32.098 31.823 0.065 0.000 0.917 64 V HN 0.672 nan 8.190 nan 0.000 0.484 65 K N 4.492 124.998 120.400 0.176 0.000 2.416 65 K HA 0.146 4.465 4.320 -0.003 0.000 0.283 65 K C -0.382 176.357 176.600 0.233 0.000 1.037 65 K CA -0.630 55.753 56.287 0.160 0.000 0.995 65 K CB 0.397 32.954 32.500 0.095 0.000 0.938 65 K HN 0.506 nan 8.250 nan 0.000 0.475 66 L N 7.673 128.972 121.223 0.127 0.000 2.302 66 L HA 0.139 4.477 4.340 -0.003 0.000 0.285 66 L C 0.484 177.284 176.870 -0.118 0.000 1.090 66 L CA 0.253 55.029 54.840 -0.107 0.000 0.866 66 L CB 0.126 42.104 42.059 -0.135 0.000 1.244 66 L HN 0.835 nan 8.230 nan 0.000 0.435 67 L N 2.318 123.477 121.223 -0.107 0.000 2.017 67 L HA 0.034 4.373 4.340 -0.003 0.000 0.208 67 L C 0.556 177.385 176.870 -0.068 0.000 1.073 67 L CA 1.083 55.893 54.840 -0.049 0.000 0.745 67 L CB -0.224 41.834 42.059 -0.001 0.000 0.894 67 L HN 0.599 nan 8.230 nan 0.000 0.432 68 D N -2.218 118.107 120.400 -0.124 0.000 2.615 68 D HA 0.447 5.085 4.640 -0.003 0.000 0.267 68 D C -1.451 174.773 176.300 -0.127 0.000 1.236 68 D CA -0.250 53.700 54.000 -0.083 0.000 0.839 68 D CB 3.485 44.283 40.800 -0.003 0.000 1.380 68 D HN -0.341 nan 8.370 nan 0.000 0.433 69 V N 1.580 121.458 119.914 -0.060 0.000 2.577 69 V HA 0.529 4.647 4.120 -0.003 0.000 0.303 69 V C -0.198 175.919 176.094 0.039 0.000 1.042 69 V CA -0.623 61.654 62.300 -0.039 0.000 0.872 69 V CB 1.823 33.619 31.823 -0.044 0.000 0.998 69 V HN 0.384 nan 8.190 nan 0.000 0.423 70 I N 3.935 124.563 120.570 0.097 0.000 2.495 70 I HA 0.344 4.512 4.170 -0.003 0.000 0.277 70 I C -0.106 176.157 176.117 0.244 0.000 1.045 70 I CA -0.270 61.127 61.300 0.163 0.000 1.135 70 I CB 0.849 38.960 38.000 0.185 0.000 1.241 70 I HN 0.724 nan 8.210 nan 0.000 0.469 71 H N 5.500 124.611 119.070 0.068 0.000 2.800 71 H HA 0.397 4.952 4.556 -0.003 0.000 0.291 71 H C -0.859 174.508 175.328 0.065 0.000 1.076 71 H CA 0.055 56.129 56.048 0.043 0.000 1.452 71 H CB 0.864 30.631 29.762 0.007 0.000 1.461 71 H HN 0.425 nan 8.280 nan 0.000 0.488 72 T N 5.421 120.155 114.554 0.300 0.000 3.032 72 T HA 0.006 4.354 4.350 -0.003 0.000 0.312 72 T C -1.085 173.689 174.700 0.124 0.000 1.078 72 T CA -0.922 61.255 62.100 0.128 0.000 1.028 72 T CB 1.071 70.056 68.868 0.196 0.000 1.091 72 T HN 0.847 nan 8.240 nan 0.000 0.457 73 E N 3.852 124.070 120.200 0.030 0.000 2.023 73 E HA -0.307 4.042 4.350 -0.003 0.000 0.164 73 E C 0.227 176.866 176.600 0.065 0.000 1.456 73 E CA 0.631 57.053 56.400 0.037 0.000 0.617 73 E CB -1.533 28.192 29.700 0.042 0.000 1.042 73 E HN 0.798 nan 8.360 nan 0.000 0.301 74 N N -0.929 117.835 118.700 0.107 0.000 2.900 74 N HA -0.162 4.577 4.740 -0.003 0.000 0.240 74 N C -0.634 174.891 175.510 0.025 0.000 0.953 74 N CA 1.632 54.739 53.050 0.095 0.000 0.950 74 N CB -0.338 38.175 38.487 0.044 0.000 1.102 74 N HN 0.457 nan 8.380 nan 0.000 0.593 75 K N 0.561 120.968 120.400 0.011 0.000 2.323 75 K HA 0.400 4.719 4.320 -0.003 0.000 0.259 75 K C -0.480 175.965 176.600 -0.259 0.000 0.947 75 K CA -0.737 55.434 56.287 -0.194 0.000 0.819 75 K CB 2.158 34.502 32.500 -0.261 0.000 1.109 75 K HN 0.008 nan 8.250 nan 0.000 0.429 76 L N 3.761 124.762 121.223 -0.369 0.000 2.295 76 L HA 0.401 4.739 4.340 -0.003 0.000 0.285 76 L C -1.525 175.120 176.870 -0.376 0.000 1.035 76 L CA -0.378 54.292 54.840 -0.283 0.000 0.806 76 L CB 0.519 42.420 42.059 -0.262 0.000 1.214 76 L HN 0.399 nan 8.230 nan 0.000 0.426 77 Y N 5.322 125.622 120.300 -0.000 0.000 2.350 77 Y HA 0.574 5.122 4.550 -0.003 0.000 0.338 77 Y C -0.610 175.247 175.900 -0.072 0.000 0.961 77 Y CA -0.676 57.413 58.100 -0.019 0.000 1.100 77 Y CB 1.609 40.054 38.460 -0.025 0.000 1.179 77 Y HN 0.375 nan 8.280 nan 0.000 0.454 78 L N 4.649 125.918 121.223 0.076 0.000 2.287 78 L HA 0.601 4.940 4.340 -0.003 0.000 0.287 78 L C -0.816 175.903 176.870 -0.253 0.000 1.022 78 L CA -1.085 53.657 54.840 -0.163 0.000 0.814 78 L CB 1.231 43.201 42.059 -0.148 0.000 1.217 78 L HN 0.318 nan 8.230 nan 0.000 0.420 79 V N 3.541 123.229 119.914 -0.378 0.000 2.383 79 V HA 0.428 4.546 4.120 -0.003 0.000 0.275 79 V C -0.249 175.620 176.094 -0.375 0.000 1.036 79 V CA -0.263 61.862 62.300 -0.292 0.000 0.889 79 V CB 0.828 32.519 31.823 -0.219 0.000 0.985 79 V HN 0.387 nan 8.190 nan 0.000 0.459 80 F N 1.836 121.790 119.950 0.006 0.000 2.598 80 F HA 0.519 5.045 4.527 -0.002 0.000 0.327 80 F C 0.621 176.460 175.800 0.064 0.000 1.057 80 F CA -1.126 56.898 58.000 0.040 0.000 0.957 80 F CB 1.394 40.426 39.000 0.053 0.000 1.278 80 F HN 0.625 nan 8.300 nan 0.000 0.484 81 E N 0.699 121.080 120.200 0.301 0.000 2.383 81 E HA 0.187 4.536 4.350 -0.003 0.000 0.264 81 E C -1.296 175.441 176.600 0.229 0.000 1.050 81 E CA -0.387 56.139 56.400 0.209 0.000 0.896 81 E CB 0.866 30.655 29.700 0.148 0.000 0.982 81 E HN 0.446 nan 8.360 nan 0.000 0.424 82 F N 4.114 124.089 119.950 0.043 0.000 2.411 82 F HA 0.325 4.851 4.527 -0.003 0.000 0.350 82 F C -1.225 174.552 175.800 -0.037 0.000 1.114 82 F CA -1.009 56.981 58.000 -0.017 0.000 1.135 82 F CB 0.691 39.652 39.000 -0.064 0.000 1.120 82 F HN 0.347 nan 8.300 nan 0.000 0.495 83 L N 7.375 128.122 121.223 -0.794 0.000 2.362 83 L HA 0.255 4.593 4.340 -0.003 0.000 0.275 83 L C 0.631 176.854 176.870 -1.079 0.000 0.998 83 L CA -0.512 53.945 54.840 -0.638 0.000 0.820 83 L CB 1.409 43.279 42.059 -0.315 0.000 1.270 83 L HN 0.773 nan 8.230 nan 0.000 0.415 84 H N 0.922 119.527 119.070 -0.775 0.000 2.299 84 H HA -0.027 4.527 4.556 -0.003 0.000 0.302 84 H C 0.600 175.760 175.328 -0.279 0.000 1.078 84 H CA 1.401 57.139 56.048 -0.517 0.000 1.323 84 H CB 0.323 29.992 29.762 -0.155 0.000 1.381 84 H HN 0.512 nan 8.280 nan 0.000 0.498 85 Q N 0.890 120.644 119.800 -0.076 0.000 2.301 85 Q HA 0.249 4.587 4.340 -0.003 0.000 0.267 85 Q C -1.243 174.689 176.000 -0.114 0.000 1.035 85 Q CA -1.008 54.756 55.803 -0.064 0.000 0.856 85 Q CB 1.522 30.246 28.738 -0.023 0.000 1.337 85 Q HN 0.365 nan 8.270 nan 0.000 0.450 86 D N 1.126 121.481 120.400 -0.075 0.000 2.340 86 D HA 0.122 4.761 4.640 -0.003 0.000 0.243 86 D C 0.321 176.597 176.300 -0.040 0.000 0.988 86 D CA -0.717 53.227 54.000 -0.094 0.000 0.959 86 D CB 0.806 41.552 40.800 -0.089 0.000 1.226 86 D HN 0.482 nan 8.370 nan 0.000 0.509 87 L N 0.639 121.822 121.223 -0.066 0.000 2.131 87 L HA -0.049 4.289 4.340 -0.003 0.000 0.210 87 L C 2.072 178.996 176.870 0.089 0.000 1.092 87 L CA 1.822 56.675 54.840 0.022 0.000 0.759 87 L CB -0.692 41.333 42.059 -0.056 0.000 0.903 87 L HN 0.671 nan 8.230 nan 0.000 0.435 88 K N -0.401 120.013 120.400 0.024 0.000 2.026 88 K HA -0.252 4.066 4.320 -0.003 0.000 0.208 88 K C 2.316 178.953 176.600 0.063 0.000 1.048 88 K CA 1.729 58.037 56.287 0.036 0.000 0.929 88 K CB -0.185 32.312 32.500 -0.006 0.000 0.713 88 K HN 0.243 nan 8.250 nan 0.000 0.439 89 K N -0.520 119.920 120.400 0.066 0.000 2.097 89 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 89 K C 1.947 178.630 176.600 0.139 0.000 1.049 89 K CA 1.272 57.606 56.287 0.079 0.000 0.933 89 K CB -0.160 32.380 32.500 0.066 0.000 0.717 89 K HN 0.163 nan 8.250 nan 0.000 0.442 90 F N 1.024 120.981 119.950 0.011 0.000 2.259 90 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 90 F C 1.914 177.743 175.800 0.048 0.000 1.088 90 F CA 1.086 59.107 58.000 0.036 0.000 1.358 90 F CB -0.002 39.032 39.000 0.057 0.000 1.040 90 F HN -0.032 nan 8.300 nan 0.000 0.505 91 M N -0.321 119.301 119.600 0.036 0.000 2.200 91 M HA -0.161 4.317 4.480 -0.003 0.000 0.265 91 M C 1.615 177.871 176.300 -0.074 0.000 1.066 91 M CA 1.399 56.668 55.300 -0.052 0.000 1.127 91 M CB -0.340 32.289 32.600 0.048 0.000 1.379 91 M HN -0.049 nan 8.290 nan 0.000 0.420 92 D N 0.599 120.984 120.400 -0.026 0.000 2.117 92 D HA -0.082 4.556 4.640 -0.003 0.000 0.198 92 D C 1.831 178.096 176.300 -0.058 0.000 0.982 92 D CA 1.532 55.518 54.000 -0.023 0.000 0.828 92 D CB -0.211 40.592 40.800 0.005 0.000 0.967 92 D HN 0.317 nan 8.370 nan 0.000 0.464 93 A N -0.038 122.736 122.820 -0.076 0.000 2.172 93 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 93 A C 1.727 179.208 177.584 -0.172 0.000 1.154 93 A CA 1.041 53.021 52.037 -0.095 0.000 0.701 93 A CB 0.045 19.017 19.000 -0.047 0.000 0.789 93 A HN 0.140 nan 8.150 nan 0.000 0.465 94 S N -1.210 114.344 115.700 -0.243 0.000 2.730 94 S HA 0.407 4.876 4.470 -0.003 0.000 0.244 94 S C 1.512 176.022 174.600 -0.151 0.000 1.022 94 S CA 0.227 58.277 58.200 -0.249 0.000 1.014 94 S CB 0.567 63.505 63.200 -0.437 0.000 0.963 94 S HN 0.674 nan 8.310 nan 0.000 0.540 95 A N 1.522 124.276 122.820 -0.110 0.000 2.131 95 A HA 0.076 4.395 4.320 -0.003 0.000 0.220 95 A C 1.760 179.310 177.584 -0.058 0.000 1.158 95 A CA 1.096 53.092 52.037 -0.070 0.000 0.665 95 A CB -0.491 18.481 19.000 -0.046 0.000 0.795 95 A HN 0.514 nan 8.150 nan 0.000 0.460 96 L N -2.322 118.866 121.223 -0.059 0.000 2.357 96 L HA 0.027 4.365 4.340 -0.003 0.000 0.211 96 L C 2.645 179.488 176.870 -0.045 0.000 1.075 96 L CA 1.410 56.223 54.840 -0.046 0.000 0.830 96 L CB -0.205 41.830 42.059 -0.039 0.000 0.996 96 L HN 0.475 nan 8.230 nan 0.000 0.467 97 T N -1.244 113.277 114.554 -0.054 0.000 3.033 97 T HA 0.314 4.662 4.350 -0.003 0.000 0.248 97 T C 0.833 175.503 174.700 -0.050 0.000 1.040 97 T CA 0.672 62.745 62.100 -0.046 0.000 1.133 97 T CB 0.140 68.983 68.868 -0.043 0.000 0.895 97 T HN 0.440 nan 8.240 nan 0.000 0.465 98 G N 1.085 109.842 108.800 -0.072 0.000 2.785 98 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.686 98 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.686 98 G C -0.611 174.249 174.900 -0.068 0.000 1.155 98 G CA -0.490 44.571 45.100 -0.065 0.000 0.760 98 G HN 0.603 nan 8.290 nan 0.000 0.624 99 I N 3.373 123.906 120.570 -0.063 0.000 2.598 99 I HA 0.155 4.324 4.170 -0.003 0.000 0.284 99 I C -1.402 174.724 176.117 0.014 0.000 1.140 99 I CA -1.409 59.876 61.300 -0.026 0.000 1.420 99 I CB 0.830 38.864 38.000 0.057 0.000 1.387 99 I HN 0.259 nan 8.210 nan 0.000 0.553 100 P HA -0.064 nan 4.420 nan 0.000 0.265 100 P C 0.570 177.880 177.300 0.017 0.000 1.193 100 P CA -0.277 62.828 63.100 0.009 0.000 0.765 100 P CB 0.609 32.309 31.700 0.001 0.000 0.823 101 L N 7.089 128.330 121.223 0.030 0.000 2.021 101 L HA -0.147 4.191 4.340 -0.003 0.000 0.215 101 L C -0.954 175.926 176.870 0.017 0.000 1.074 101 L CA 2.642 57.518 54.840 0.061 0.000 0.760 101 L CB -2.187 39.912 42.059 0.067 0.000 0.889 101 L HN 0.383 nan 8.230 nan 0.000 0.433 102 P HA -0.178 nan 4.420 nan 0.000 0.217 102 P C 1.870 179.113 177.300 -0.095 0.000 1.148 102 P CA 1.222 64.278 63.100 -0.073 0.000 0.828 102 P CB -0.094 31.563 31.700 -0.071 0.000 0.783 103 L N -1.143 120.014 121.223 -0.110 0.000 2.131 103 L HA 0.004 4.342 4.340 -0.003 0.000 0.206 103 L C 2.136 178.836 176.870 -0.284 0.000 1.087 103 L CA 1.423 56.105 54.840 -0.262 0.000 0.767 103 L CB -1.058 40.859 42.059 -0.237 0.000 0.917 103 L HN -0.146 nan 8.230 nan 0.000 0.441 104 I N -0.264 120.282 120.570 -0.039 0.000 2.163 104 I HA -0.347 3.822 4.170 -0.003 0.000 0.243 104 I C 2.540 178.760 176.117 0.172 0.000 1.085 104 I CA 1.668 63.050 61.300 0.138 0.000 1.347 104 I CB -0.380 37.775 38.000 0.258 0.000 1.044 104 I HN 0.302 nan 8.210 nan 0.000 0.408 105 K N 0.471 120.949 120.400 0.130 0.000 2.057 105 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 105 K C 2.362 179.077 176.600 0.192 0.000 1.049 105 K CA 1.855 58.239 56.287 0.161 0.000 0.931 105 K CB -0.117 32.331 32.500 -0.087 0.000 0.714 105 K HN 0.145 nan 8.250 nan 0.000 0.440 106 S N -0.602 115.129 115.700 0.052 0.000 2.368 106 S HA -0.140 4.328 4.470 -0.003 0.000 0.224 106 S C 1.881 176.618 174.600 0.229 0.000 1.029 106 S CA 0.867 59.110 58.200 0.071 0.000 0.988 106 S CB -0.355 62.821 63.200 -0.039 0.000 0.838 106 S HN 0.377 nan 8.310 nan 0.000 0.462 107 Y N 1.299 121.651 120.300 0.086 0.000 2.145 107 Y HA -0.018 4.530 4.550 -0.003 0.000 0.286 107 Y C 2.347 178.271 175.900 0.040 0.000 1.145 107 Y CA 0.713 58.846 58.100 0.056 0.000 1.148 107 Y CB -1.364 37.137 38.460 0.068 0.000 0.981 107 Y HN 0.309 nan 8.280 nan 0.000 0.507 108 L N -0.805 120.564 121.223 0.243 0.000 2.042 108 L HA -0.231 4.108 4.340 -0.003 0.000 0.210 108 L C 2.266 179.151 176.870 0.024 0.000 1.076 108 L CA 1.571 56.478 54.840 0.112 0.000 0.749 108 L CB -1.109 40.984 42.059 0.056 0.000 0.893 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.142 119.971 119.950 -0.201 0.000 2.102 109 F HA -0.257 4.269 4.527 -0.003 0.000 0.298 109 F C 2.512 178.152 175.800 -0.267 0.000 1.105 109 F CA 2.047 59.713 58.000 -0.557 0.000 1.239 109 F CB -0.327 38.319 39.000 -0.591 0.000 0.991 109 F HN 0.223 nan 8.300 nan 0.000 0.474 110 Q N -0.569 119.217 119.800 -0.025 0.000 2.084 110 Q HA -0.196 4.143 4.340 -0.003 0.000 0.202 110 Q C 2.142 178.082 176.000 -0.101 0.000 0.978 110 Q CA 1.408 57.186 55.803 -0.041 0.000 0.844 110 Q CB -0.372 28.412 28.738 0.077 0.000 0.898 110 Q HN 0.311 nan 8.270 nan 0.000 0.426 111 L N 0.368 121.538 121.223 -0.088 0.000 2.046 111 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 111 L C 2.082 178.857 176.870 -0.158 0.000 1.077 111 L CA 1.556 56.330 54.840 -0.111 0.000 0.747 111 L CB -0.779 41.224 42.059 -0.092 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.432 112 L N -1.422 119.680 121.223 -0.203 0.000 2.141 112 L HA -0.225 4.113 4.340 -0.003 0.000 0.209 112 L C 2.573 179.281 176.870 -0.269 0.000 1.094 112 L CA 0.942 55.648 54.840 -0.223 0.000 0.763 112 L CB -0.336 41.565 42.059 -0.263 0.000 0.908 112 L HN 0.383 nan 8.230 nan 0.000 0.437 113 Q N -0.567 119.032 119.800 -0.335 0.000 2.079 113 Q HA -0.132 4.207 4.340 -0.003 0.000 0.200 113 Q C 2.304 178.152 176.000 -0.254 0.000 0.974 113 Q CA 1.425 57.072 55.803 -0.260 0.000 0.840 113 Q CB -0.340 28.269 28.738 -0.214 0.000 0.898 113 Q HN 0.606 nan 8.270 nan 0.000 0.430 114 G N 0.980 109.627 108.800 -0.256 0.000 2.402 114 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 114 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 114 G C 1.436 176.208 174.900 -0.214 0.000 1.162 114 G CA 0.348 45.237 45.100 -0.352 0.000 0.777 114 G HN 0.142 nan 8.290 nan 0.000 0.539 115 L N 0.558 121.647 121.223 -0.223 0.000 2.056 115 L HA -0.051 4.287 4.340 -0.003 0.000 0.207 115 L C 3.445 180.047 176.870 -0.448 0.000 1.078 115 L CA 1.032 55.646 54.840 -0.378 0.000 0.749 115 L CB -0.508 41.326 42.059 -0.376 0.000 0.901 115 L HN 0.330 nan 8.230 nan 0.000 0.433 116 A N -0.017 122.659 122.820 -0.240 0.000 1.948 116 A HA -0.304 4.015 4.320 -0.003 0.000 0.220 116 A C 2.144 179.694 177.584 -0.057 0.000 1.177 116 A CA 1.867 53.837 52.037 -0.111 0.000 0.636 116 A CB -0.843 18.113 19.000 -0.072 0.000 0.815 116 A HN 0.449 nan 8.150 nan 0.000 0.449 117 F N 0.264 120.089 119.950 -0.208 0.000 2.113 117 F HA -0.191 4.334 4.527 -0.003 0.000 0.297 117 F C 2.458 178.262 175.800 0.007 0.000 1.103 117 F CA 1.519 59.448 58.000 -0.120 0.000 1.248 117 F CB -0.768 38.084 39.000 -0.246 0.000 0.999 117 F HN 0.295 nan 8.300 nan 0.000 0.475 118 C N 0.581 119.826 119.300 -0.092 0.000 2.413 118 C HA -0.229 4.229 4.460 -0.003 0.000 0.278 118 C C 2.697 177.710 174.990 0.038 0.000 1.224 118 C CA 1.734 60.733 59.018 -0.030 0.000 1.732 118 C CB -1.794 26.044 27.740 0.164 0.000 2.050 118 C HN 0.567 nan 8.230 nan 0.000 0.463 119 H N 0.619 119.683 119.070 -0.009 0.000 2.457 119 H HA -0.134 4.421 4.556 -0.003 0.000 0.297 119 H C 2.390 177.672 175.328 -0.078 0.000 1.092 119 H CA 1.414 57.457 56.048 -0.009 0.000 1.309 119 H CB -0.087 29.685 29.762 0.018 0.000 1.382 119 H HN 0.618 nan 8.280 nan 0.000 0.535 120 S N 0.015 115.676 115.700 -0.065 0.000 2.481 120 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 120 S C 1.098 175.497 174.600 -0.335 0.000 0.996 120 S CA 0.729 58.804 58.200 -0.208 0.000 0.942 120 S CB -0.189 62.831 63.200 -0.298 0.000 0.768 120 S HN 0.544 nan 8.310 nan 0.000 0.520 121 H N 0.854 119.824 119.070 -0.168 0.000 2.487 121 H HA 0.460 5.014 4.556 -0.003 0.000 0.290 121 H C 0.162 175.443 175.328 -0.078 0.000 1.081 121 H CA -0.519 55.424 56.048 -0.175 0.000 1.116 121 H CB 0.128 29.685 29.762 -0.341 0.000 1.560 121 H HN 0.254 nan 8.280 nan 0.000 0.548 122 R N -0.727 119.805 120.500 0.053 0.000 3.863 122 R HA -0.140 4.198 4.340 -0.003 0.000 0.313 122 R C -0.956 175.398 176.300 0.090 0.000 1.202 122 R CA 0.483 56.618 56.100 0.060 0.000 0.852 122 R CB -2.023 28.302 30.300 0.040 0.000 1.292 122 R HN 0.058 nan 8.270 nan 0.000 0.519 123 V N 2.296 122.289 119.914 0.132 0.000 2.398 123 V HA 0.452 4.571 4.120 -0.003 0.000 0.286 123 V C 0.537 176.818 176.094 0.312 0.000 1.026 123 V CA -0.610 61.793 62.300 0.173 0.000 0.868 123 V CB 1.645 33.540 31.823 0.121 0.000 0.982 123 V HN 0.116 nan 8.190 nan 0.000 0.443 124 L N 3.170 124.574 121.223 0.302 0.000 2.334 124 L HA 0.580 4.918 4.340 -0.003 0.000 0.270 124 L C 1.182 178.280 176.870 0.379 0.000 1.018 124 L CA -0.841 54.222 54.840 0.372 0.000 0.811 124 L CB 1.261 43.486 42.059 0.277 0.000 1.271 124 L HN 0.615 nan 8.230 nan 0.000 0.443 125 H N 1.215 120.425 119.070 0.233 0.000 2.344 125 H HA 0.082 4.637 4.556 -0.002 0.000 0.307 125 H C 0.921 176.289 175.328 0.065 0.000 1.057 125 H CA 1.512 57.558 56.048 -0.004 0.000 1.373 125 H CB 0.621 30.220 29.762 -0.272 0.000 1.421 125 H HN 0.670 nan 8.280 nan 0.000 0.532 126 R N -1.083 119.591 120.500 0.290 0.000 3.621 126 R HA -0.182 4.156 4.340 -0.003 0.000 0.410 126 R C -0.367 176.034 176.300 0.168 0.000 0.541 126 R CA 1.529 57.761 56.100 0.221 0.000 1.518 126 R CB -1.313 29.137 30.300 0.249 0.000 2.022 126 R HN 0.323 nan 8.270 nan 0.000 0.356 127 D N 0.468 121.021 120.400 0.256 0.000 2.945 127 D HA 0.266 4.904 4.640 -0.003 0.000 0.369 127 D C -0.752 175.552 176.300 0.008 0.000 1.294 127 D CA -0.178 53.904 54.000 0.136 0.000 0.778 127 D CB 0.388 41.248 40.800 0.099 0.000 1.188 127 D HN 0.085 nan 8.370 nan 0.000 0.479 128 L N 2.049 123.184 121.223 -0.146 0.000 2.410 128 L HA 0.290 4.628 4.340 -0.003 0.000 0.273 128 L C 0.347 177.005 176.870 -0.354 0.000 1.152 128 L CA 0.460 55.055 54.840 -0.408 0.000 0.855 128 L CB 0.503 42.347 42.059 -0.359 0.000 1.129 128 L HN 0.240 nan 8.230 nan 0.000 0.463 129 K N 2.406 122.524 120.400 -0.471 0.000 2.587 129 K HA 0.362 4.680 4.320 -0.003 0.000 0.276 129 K C -2.771 173.536 176.600 -0.489 0.000 0.956 129 K CA -1.591 54.267 56.287 -0.715 0.000 0.857 129 K CB 1.335 33.553 32.500 -0.470 0.000 1.431 129 K HN -0.034 nan 8.250 nan 0.000 0.420 130 P HA -0.241 nan 4.420 nan 0.000 0.218 130 P C 1.031 178.228 177.300 -0.172 0.000 1.150 130 P CA 1.508 64.470 63.100 -0.230 0.000 0.841 130 P CB 0.204 31.836 31.700 -0.113 0.000 0.784 131 Q N -0.947 118.750 119.800 -0.172 0.000 2.167 131 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 131 Q C 0.891 176.805 176.000 -0.143 0.000 0.970 131 Q CA 1.429 57.152 55.803 -0.134 0.000 0.855 131 Q CB -0.493 28.170 28.738 -0.126 0.000 0.911 131 Q HN 0.434 nan 8.270 nan 0.000 0.438 132 N N -0.496 118.101 118.700 -0.173 0.000 2.376 132 N HA 0.140 4.878 4.740 -0.003 0.000 0.249 132 N C -0.891 174.510 175.510 -0.181 0.000 1.140 132 N CA 0.066 53.024 53.050 -0.154 0.000 0.870 132 N CB 0.201 38.621 38.487 -0.111 0.000 1.124 132 N HN 0.013 nan 8.380 nan 0.000 0.505 133 L N 0.720 121.828 121.223 -0.192 0.000 2.376 133 L HA 0.501 4.840 4.340 -0.003 0.000 0.275 133 L C -0.793 175.957 176.870 -0.199 0.000 0.987 133 L CA -0.856 53.861 54.840 -0.206 0.000 0.828 133 L CB 1.717 43.636 42.059 -0.233 0.000 1.249 133 L HN 0.075 nan 8.230 nan 0.000 0.409 134 L N 4.956 126.063 121.223 -0.193 0.000 2.325 134 L HA 0.673 5.012 4.340 -0.003 0.000 0.278 134 L C -0.174 176.557 176.870 -0.231 0.000 1.023 134 L CA -0.739 53.981 54.840 -0.199 0.000 0.811 134 L CB 1.956 43.907 42.059 -0.179 0.000 1.249 134 L HN 0.531 nan 8.230 nan 0.000 0.431 135 I N -0.193 120.231 120.570 -0.243 0.000 2.846 135 I HA 0.704 4.873 4.170 -0.003 0.000 0.307 135 I C -1.061 174.953 176.117 -0.172 0.000 1.053 135 I CA -0.679 60.467 61.300 -0.257 0.000 1.050 135 I CB 2.231 40.005 38.000 -0.377 0.000 1.239 135 I HN 0.670 nan 8.210 nan 0.000 0.439 136 N N 0.282 118.908 118.700 -0.122 0.000 2.509 136 N HA 0.294 5.032 4.740 -0.003 0.000 0.280 136 N C 0.418 175.890 175.510 -0.063 0.000 1.306 136 N CA -0.238 52.768 53.050 -0.073 0.000 0.782 136 N CB 1.092 39.559 38.487 -0.034 0.000 1.493 136 N HN 0.745 nan 8.380 nan 0.000 0.498 137 T N -3.245 111.279 114.554 -0.051 0.000 3.025 137 T HA -0.072 4.276 4.350 -0.003 0.000 0.270 137 T C 0.541 175.230 174.700 -0.017 0.000 1.126 137 T CA 0.992 63.071 62.100 -0.036 0.000 1.105 137 T CB -0.329 68.517 68.868 -0.036 0.000 0.884 137 T HN 0.552 nan 8.240 nan 0.000 0.522 138 E N 0.966 121.159 120.200 -0.012 0.000 2.489 138 E HA 0.208 4.557 4.350 -0.003 0.000 0.193 138 E C 1.588 178.193 176.600 0.007 0.000 1.057 138 E CA 0.493 56.891 56.400 -0.003 0.000 0.866 138 E CB -0.107 29.593 29.700 -0.000 0.000 0.916 138 E HN 0.769 nan 8.360 nan 0.000 0.500 139 G N 1.226 110.037 108.800 0.019 0.000 2.141 139 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.242 139 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.242 139 G C 0.350 175.333 174.900 0.138 0.000 0.982 139 G CA 0.214 45.354 45.100 0.068 0.000 0.662 139 G HN 0.474 nan 8.290 nan 0.000 0.527 140 A N -0.492 122.368 122.820 0.066 0.000 2.303 140 A HA 0.874 5.192 4.320 -0.003 0.000 0.317 140 A C -0.097 177.458 177.584 -0.049 0.000 1.149 140 A CA -0.205 51.856 52.037 0.040 0.000 0.822 140 A CB 1.229 20.231 19.000 0.004 0.000 1.131 140 A HN 1.353 nan 8.150 nan 0.000 0.493 141 I N 0.768 121.285 120.570 -0.087 0.000 2.608 141 I HA 0.569 4.737 4.170 -0.003 0.000 0.295 141 I C -0.830 175.211 176.117 -0.127 0.000 1.049 141 I CA -0.545 60.611 61.300 -0.240 0.000 1.063 141 I CB 1.794 39.501 38.000 -0.488 0.000 1.248 141 I HN 0.736 nan 8.210 nan 0.000 0.424 142 K N 6.947 127.270 120.400 -0.129 0.000 2.477 142 K HA 0.541 4.859 4.320 -0.003 0.000 0.255 142 K C -1.605 174.963 176.600 -0.054 0.000 0.952 142 K CA -0.878 55.379 56.287 -0.049 0.000 0.826 142 K CB 2.372 34.866 32.500 -0.010 0.000 1.331 142 K HN 0.439 nan 8.250 nan 0.000 0.437 143 L N 1.852 123.090 121.223 0.024 0.000 2.331 143 L HA 0.548 4.887 4.340 -0.003 0.000 0.278 143 L C -0.023 176.949 176.870 0.169 0.000 1.106 143 L CA -0.242 54.615 54.840 0.029 0.000 0.824 143 L CB 1.146 43.245 42.059 0.067 0.000 1.142 143 L HN 0.778 nan 8.230 nan 0.000 0.443 144 A N 1.673 124.546 122.820 0.089 0.000 2.532 144 A HA 0.594 4.912 4.320 -0.003 0.000 0.290 144 A C -0.471 177.176 177.584 0.105 0.000 1.143 144 A CA -0.416 51.666 52.037 0.074 0.000 0.728 144 A CB 1.281 20.213 19.000 -0.113 0.000 1.317 144 A HN 0.710 nan 8.150 nan 0.000 0.414 145 D N -0.841 119.592 120.400 0.055 0.000 2.760 145 D HA -0.137 4.502 4.640 -0.003 0.000 0.244 145 D C -1.057 175.258 176.300 0.025 0.000 1.123 145 D CA 0.722 54.763 54.000 0.069 0.000 0.719 145 D CB -1.294 39.518 40.800 0.020 0.000 1.045 145 D HN 0.360 nan 8.370 nan 0.000 0.426 146 F N 0.631 120.454 119.950 -0.212 0.000 2.506 146 F HA 0.394 4.920 4.527 -0.002 0.000 0.371 146 F C 1.964 177.700 175.800 -0.107 0.000 1.078 146 F CA 0.540 58.271 58.000 -0.449 0.000 1.195 146 F CB 0.670 39.495 39.000 -0.291 0.000 1.099 146 F HN 0.098 nan 8.300 nan 0.000 0.548 147 G N 4.486 113.319 108.800 0.056 0.000 2.554 147 G HA2 0.384 4.342 3.960 -0.003 0.000 0.238 147 G HA3 0.384 4.342 3.960 -0.003 0.000 0.238 147 G C -0.327 174.718 174.900 0.241 0.000 1.259 147 G CA -0.569 44.653 45.100 0.204 0.000 0.843 147 G HN 0.602 nan 8.290 nan 0.000 0.582 165 T N 2.343 116.803 114.554 -0.156 0.000 2.851 165 T HA 0.454 4.802 4.350 -0.003 0.000 0.298 165 T C 0.669 175.317 174.700 -0.087 0.000 0.977 165 T CA 0.280 62.234 62.100 -0.243 0.000 1.126 165 T CB 1.300 69.906 68.868 -0.436 0.000 0.916 165 T HN 0.281 nan 8.240 nan 0.000 0.529 166 L N 1.315 122.532 121.223 -0.009 0.000 2.693 166 L HA 0.231 4.569 4.340 -0.003 0.000 0.235 166 L C 1.501 178.489 176.870 0.197 0.000 1.127 166 L CA -0.286 54.612 54.840 0.097 0.000 0.914 166 L CB -0.051 42.056 42.059 0.080 0.000 1.193 166 L HN 0.650 nan 8.230 nan 0.000 0.502 167 W N 0.115 121.325 121.300 -0.150 0.000 2.341 167 W HA -0.197 4.463 4.660 -0.000 0.000 0.283 167 W C 1.488 177.702 176.519 -0.509 0.000 1.215 167 W CA 0.769 57.874 57.345 -0.399 0.000 1.211 167 W CB -1.040 27.992 29.460 -0.712 0.000 1.131 167 W HN 0.258 nan 8.180 nan 0.000 0.552 168 Y N -0.991 119.522 120.300 0.354 0.000 2.507 168 Y HA 0.295 4.843 4.550 -0.002 0.000 0.254 168 Y C 1.090 177.188 175.900 0.329 0.000 1.171 168 Y CA -0.877 57.416 58.100 0.323 0.000 1.238 168 Y CB -0.528 38.045 38.460 0.189 0.000 1.148 168 Y HN -0.367 nan 8.280 nan 0.000 0.525 169 R N 2.141 122.811 120.500 0.284 0.000 2.401 169 R HA 0.465 4.803 4.340 -0.003 0.000 0.299 169 R C 0.238 176.483 176.300 -0.092 0.000 1.064 169 R CA 0.010 56.170 56.100 0.099 0.000 1.000 169 R CB 0.229 30.541 30.300 0.019 0.000 0.973 169 R HN 0.270 nan 8.270 nan 0.000 0.438 170 A N 6.836 129.482 122.820 -0.289 0.000 2.425 170 A HA 0.212 4.531 4.320 -0.003 0.000 0.242 170 A C -1.500 175.676 177.584 -0.679 0.000 1.077 170 A CA -1.153 50.336 52.037 -0.913 0.000 0.781 170 A CB 0.071 18.797 19.000 -0.456 0.000 1.020 170 A HN 0.778 nan 8.150 nan 0.000 0.494 171 P HA -0.212 nan 4.420 nan 0.000 0.217 171 P C 1.057 178.415 177.300 0.096 0.000 1.150 171 P CA 1.632 64.586 63.100 -0.243 0.000 0.832 171 P CB 0.016 31.688 31.700 -0.046 0.000 0.787 172 E N 0.563 120.859 120.200 0.160 0.000 2.153 172 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 172 E C 2.147 178.826 176.600 0.132 0.000 0.988 172 E CA 0.974 57.566 56.400 0.320 0.000 0.811 172 E CB -1.126 28.793 29.700 0.364 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.466 173 I N 1.093 121.641 120.570 -0.037 0.000 2.202 173 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 173 I C 2.722 178.831 176.117 -0.012 0.000 1.091 173 I CA 0.903 62.152 61.300 -0.084 0.000 1.368 173 I CB -0.363 37.460 38.000 -0.294 0.000 1.058 173 I HN 0.036 nan 8.210 nan 0.000 0.410 174 L N 0.391 121.590 121.223 -0.040 0.000 2.187 174 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 174 L C 2.102 178.997 176.870 0.042 0.000 1.100 174 L CA 1.137 55.962 54.840 -0.023 0.000 0.765 174 L CB -0.355 41.657 42.059 -0.078 0.000 0.904 174 L HN 0.297 nan 8.230 nan 0.000 0.437 175 L N -0.469 120.812 121.223 0.096 0.000 2.629 175 L HA 0.171 4.509 4.340 -0.003 0.000 0.230 175 L C 1.340 178.278 176.870 0.114 0.000 1.151 175 L CA 0.461 55.388 54.840 0.145 0.000 0.924 175 L CB -0.171 41.990 42.059 0.170 0.000 1.137 175 L HN 0.466 nan 8.230 nan 0.000 0.457 176 G N -0.939 107.916 108.800 0.091 0.000 2.175 176 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.244 176 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.244 176 G C 0.373 175.322 174.900 0.081 0.000 0.982 176 G CA -0.060 45.085 45.100 0.075 0.000 0.641 176 G HN 0.320 nan 8.290 nan 0.000 0.527 177 C N 1.918 121.294 119.300 0.128 0.000 2.662 177 C HA 0.433 4.891 4.460 -0.003 0.000 0.402 177 C C 2.123 177.202 174.990 0.148 0.000 1.397 177 C CA 0.827 59.940 59.018 0.158 0.000 1.575 177 C CB -0.585 27.301 27.740 0.243 0.000 2.406 177 C HN 0.553 nan 8.230 nan 0.000 0.609 178 K N 3.391 123.754 120.400 -0.062 0.000 2.076 178 K HA -0.033 4.285 4.320 -0.003 0.000 0.204 178 K C -0.069 176.195 176.600 -0.561 0.000 1.051 178 K CA 1.517 57.598 56.287 -0.344 0.000 0.949 178 K CB 0.017 32.131 32.500 -0.643 0.000 0.726 178 K HN 0.756 nan 8.250 nan 0.000 0.443 179 Y N 1.483 121.748 120.300 -0.059 0.000 2.827 179 Y HA 0.140 4.689 4.550 -0.003 0.000 0.373 179 Y C -0.404 175.459 175.900 -0.061 0.000 1.198 179 Y CA -1.582 56.437 58.100 -0.135 0.000 1.589 179 Y CB -1.034 37.394 38.460 -0.053 0.000 1.682 179 Y HN 0.023 nan 8.280 nan 0.000 0.506 180 Y N -1.125 119.250 120.300 0.125 0.000 2.357 180 Y HA 0.526 5.075 4.550 -0.002 0.000 0.340 180 Y C 0.737 176.694 175.900 0.094 0.000 1.260 180 Y CA -1.562 56.603 58.100 0.110 0.000 1.425 180 Y CB 0.279 38.788 38.460 0.081 0.000 1.326 180 Y HN 0.235 nan 8.280 nan 0.000 0.580 181 S N -0.701 115.184 115.700 0.309 0.000 2.719 181 S HA 0.235 4.703 4.470 -0.003 0.000 0.285 181 S C 1.087 175.758 174.600 0.118 0.000 1.137 181 S CA -0.195 58.103 58.200 0.164 0.000 1.012 181 S CB 0.726 63.983 63.200 0.095 0.000 1.134 181 S HN 0.929 nan 8.310 nan 0.000 0.544 182 T N -2.092 112.422 114.554 -0.066 0.000 2.977 182 T HA -0.022 4.326 4.350 -0.003 0.000 0.271 182 T C 1.817 176.403 174.700 -0.190 0.000 1.105 182 T CA 0.970 62.847 62.100 -0.371 0.000 1.116 182 T CB -0.980 67.349 68.868 -0.899 0.000 0.878 182 T HN 0.890 nan 8.240 nan 0.000 0.509 183 A N 1.818 124.627 122.820 -0.018 0.000 2.070 183 A HA 0.086 4.405 4.320 -0.003 0.000 0.220 183 A C 2.649 180.316 177.584 0.139 0.000 1.159 183 A CA 1.451 53.534 52.037 0.075 0.000 0.656 183 A CB -1.025 18.021 19.000 0.078 0.000 0.800 183 A HN 0.783 nan 8.150 nan 0.000 0.453 184 V N -2.137 117.846 119.914 0.114 0.000 2.490 184 V HA -0.195 3.923 4.120 -0.003 0.000 0.250 184 V C 1.618 177.828 176.094 0.193 0.000 1.061 184 V CA 2.347 64.709 62.300 0.104 0.000 1.064 184 V CB -0.769 31.017 31.823 -0.061 0.000 0.670 184 V HN 0.383 nan 8.190 nan 0.000 0.461 185 D N 0.486 121.009 120.400 0.204 0.000 2.224 185 D HA -0.006 4.632 4.640 -0.003 0.000 0.205 185 D C 2.122 178.549 176.300 0.212 0.000 0.965 185 D CA 1.118 55.255 54.000 0.229 0.000 0.852 185 D CB -0.011 41.010 40.800 0.369 0.000 0.947 185 D HN 0.421 nan 8.370 nan 0.000 0.494 186 I N 0.225 120.934 120.570 0.233 0.000 2.353 186 I HA -0.171 3.998 4.170 -0.003 0.000 0.248 186 I C 2.286 178.511 176.117 0.181 0.000 1.119 186 I CA 0.541 61.950 61.300 0.182 0.000 1.417 186 I CB -0.930 37.171 38.000 0.168 0.000 1.078 186 I HN 0.252 nan 8.210 nan 0.000 0.421 187 W N 2.163 123.505 121.300 0.069 0.000 2.354 187 W HA -0.213 4.445 4.660 -0.003 0.000 0.315 187 W C 2.518 179.107 176.519 0.117 0.000 1.206 187 W CA 1.798 59.188 57.345 0.075 0.000 1.290 187 W CB -0.428 29.066 29.460 0.055 0.000 1.152 187 W HN 0.071 nan 8.180 nan 0.000 0.489 188 S N 1.368 117.303 115.700 0.391 0.000 2.374 188 S HA -0.248 4.221 4.470 -0.003 0.000 0.227 188 S C 1.704 176.393 174.600 0.149 0.000 1.037 188 S CA 1.681 60.071 58.200 0.316 0.000 1.024 188 S CB -0.897 62.441 63.200 0.229 0.000 0.861 188 S HN 0.232 nan 8.310 nan 0.000 0.456 189 L N 1.998 123.268 121.223 0.079 0.000 2.141 189 L HA 0.084 4.423 4.340 -0.003 0.000 0.209 189 L C 2.258 179.173 176.870 0.074 0.000 1.094 189 L CA 1.704 56.569 54.840 0.041 0.000 0.763 189 L CB -1.376 40.694 42.059 0.018 0.000 0.908 189 L HN 0.314 nan 8.230 nan 0.000 0.437 190 G N -1.529 107.282 108.800 0.019 0.000 2.422 190 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 190 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 190 G C 1.605 176.469 174.900 -0.059 0.000 1.146 190 G CA 0.986 46.079 45.100 -0.011 0.000 0.769 190 G HN 0.511 nan 8.290 nan 0.000 0.547 191 C N 0.308 119.555 119.300 -0.088 0.000 2.440 191 C HA 0.116 4.575 4.460 -0.003 0.000 0.278 191 C C 2.817 177.880 174.990 0.123 0.000 1.295 191 C CA 0.314 59.308 59.018 -0.040 0.000 1.738 191 C CB -0.836 26.985 27.740 0.134 0.000 1.987 191 C HN 0.474 nan 8.230 nan 0.000 0.492 192 I N 0.052 120.742 120.570 0.200 0.000 2.353 192 I HA -0.145 4.023 4.170 -0.003 0.000 0.248 192 I C 2.423 178.655 176.117 0.192 0.000 1.119 192 I CA 1.240 62.642 61.300 0.171 0.000 1.417 192 I CB -0.580 37.437 38.000 0.029 0.000 1.078 192 I HN 0.248 nan 8.210 nan 0.000 0.421 193 F N 2.590 122.544 119.950 0.006 0.000 2.075 193 F HA -0.193 4.333 4.527 -0.001 0.000 0.297 193 F C 2.484 178.267 175.800 -0.027 0.000 1.113 193 F CA 1.358 59.364 58.000 0.010 0.000 1.218 193 F CB -0.854 38.136 39.000 -0.016 0.000 0.984 193 F HN 0.011 nan 8.300 nan 0.000 0.472 194 A N -0.140 122.551 122.820 -0.215 0.000 1.933 194 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 194 A C 2.284 179.735 177.584 -0.222 0.000 1.175 194 A CA 1.774 53.578 52.037 -0.388 0.000 0.628 194 A CB -1.024 17.727 19.000 -0.415 0.000 0.814 194 A HN 0.599 nan 8.150 nan 0.000 0.444 195 E N -0.786 119.361 120.200 -0.087 0.000 2.107 195 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 195 E C 2.019 178.626 176.600 0.012 0.000 0.982 195 E CA 0.972 57.355 56.400 -0.027 0.000 0.809 195 E CB -0.164 29.590 29.700 0.089 0.000 0.756 195 E HN 0.652 nan 8.360 nan 0.000 0.459 196 M N -0.102 119.541 119.600 0.073 0.000 2.175 196 M HA -0.135 4.343 4.480 -0.003 0.000 0.264 196 M C 2.203 178.539 176.300 0.059 0.000 1.063 196 M CA 0.879 56.247 55.300 0.114 0.000 1.119 196 M CB 0.133 32.871 32.600 0.231 0.000 1.377 196 M HN 0.095 nan 8.290 nan 0.000 0.415 197 V N -0.007 119.907 119.914 0.001 0.000 2.323 197 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 197 V C 2.558 178.603 176.094 -0.081 0.000 1.041 197 V CA 2.290 64.559 62.300 -0.052 0.000 1.025 197 V CB -0.932 30.781 31.823 -0.182 0.000 0.656 197 V HN 0.616 nan 8.190 nan 0.000 0.451 198 T N -2.851 111.632 114.554 -0.117 0.000 3.057 198 T HA 0.014 4.362 4.350 -0.003 0.000 0.254 198 T C 1.077 175.724 174.700 -0.089 0.000 1.094 198 T CA 0.322 62.350 62.100 -0.119 0.000 1.088 198 T CB -0.082 68.684 68.868 -0.170 0.000 0.934 198 T HN 0.516 nan 8.240 nan 0.000 0.497 199 R N 0.066 120.528 120.500 -0.064 0.000 3.776 199 R HA -0.102 4.237 4.340 -0.003 0.000 0.312 199 R C -0.298 175.972 176.300 -0.051 0.000 1.181 199 R CA 0.495 56.569 56.100 -0.043 0.000 0.836 199 R CB -2.084 28.188 30.300 -0.046 0.000 1.324 199 R HN 0.464 nan 8.270 nan 0.000 0.501 200 R N -0.115 120.338 120.500 -0.079 0.000 2.584 200 R HA 0.543 4.881 4.340 -0.003 0.000 0.276 200 R C -0.657 175.553 176.300 -0.150 0.000 1.046 200 R CA -0.123 55.911 56.100 -0.111 0.000 0.906 200 R CB 1.914 32.126 30.300 -0.147 0.000 1.215 200 R HN 0.196 nan 8.270 nan 0.000 0.449 201 A N 2.939 125.656 122.820 -0.173 0.000 2.540 201 A HA 0.004 4.322 4.320 -0.003 0.000 0.239 201 A C 1.018 178.360 177.584 -0.404 0.000 1.061 201 A CA -0.154 51.736 52.037 -0.245 0.000 0.758 201 A CB 0.267 18.977 19.000 -0.483 0.000 0.991 201 A HN 0.703 nan 8.150 nan 0.000 0.502 202 L N 1.917 122.864 121.223 -0.461 0.000 1.988 202 L HA 0.084 4.423 4.340 -0.003 0.000 0.207 202 L C 0.322 176.693 176.870 -0.832 0.000 1.071 202 L CA 2.002 56.390 54.840 -0.753 0.000 0.744 202 L CB -0.485 40.971 42.059 -1.004 0.000 0.893 202 L HN 0.636 nan 8.230 nan 0.000 0.433 203 F N 0.814 120.556 119.950 -0.347 0.000 2.550 203 F HA 0.381 4.906 4.527 -0.004 0.000 0.348 203 F C -2.069 173.387 175.800 -0.573 0.000 1.219 203 F CA -2.842 54.951 58.000 -0.345 0.000 1.203 203 F CB 0.043 38.943 39.000 -0.167 0.000 1.436 203 F HN 0.038 nan 8.300 nan 0.000 0.541 204 P HA 0.124 nan 4.420 nan 0.000 0.237 204 P C 0.593 177.492 177.300 -0.669 0.000 1.788 204 P CA 0.300 62.473 63.100 -1.544 0.000 1.061 204 P CB 0.314 31.071 31.700 -1.572 0.000 1.967 205 G N 2.371 111.010 108.800 -0.268 0.000 2.467 205 G HA2 0.196 4.155 3.960 -0.003 0.000 0.257 205 G HA3 0.196 4.155 3.960 -0.003 0.000 0.257 205 G C 0.467 175.465 174.900 0.163 0.000 1.227 205 G CA -0.432 44.656 45.100 -0.020 0.000 0.835 205 G HN 0.333 nan 8.290 nan 0.000 0.556 206 D N -1.457 118.989 120.400 0.077 0.000 2.431 206 D HA 0.142 4.780 4.640 -0.003 0.000 0.213 206 D C 0.746 177.065 176.300 0.032 0.000 1.130 206 D CA 0.236 54.296 54.000 0.100 0.000 0.834 206 D CB 0.313 41.157 40.800 0.074 0.000 0.985 206 D HN 0.476 nan 8.370 nan 0.000 0.504 207 S N -1.494 114.201 115.700 -0.008 0.000 2.615 207 S HA 0.263 4.731 4.470 -0.003 0.000 0.269 207 S C 0.526 175.076 174.600 -0.084 0.000 1.161 207 S CA -0.747 57.425 58.200 -0.048 0.000 0.817 207 S CB 1.568 64.724 63.200 -0.074 0.000 1.131 207 S HN -0.153 nan 8.310 nan 0.000 0.467 208 E N 0.132 120.276 120.200 -0.094 0.000 2.085 208 E HA -0.128 4.221 4.350 -0.003 0.000 0.194 208 E C 1.545 178.018 176.600 -0.213 0.000 0.994 208 E CA 1.464 57.794 56.400 -0.117 0.000 0.801 208 E CB -0.236 29.412 29.700 -0.087 0.000 0.743 208 E HN 0.597 nan 8.360 nan 0.000 0.453 209 I N 1.485 121.882 120.570 -0.288 0.000 2.617 209 I HA -0.161 4.007 4.170 -0.003 0.000 0.256 209 I C 1.838 177.564 176.117 -0.652 0.000 1.167 209 I CA 1.093 62.059 61.300 -0.556 0.000 1.469 209 I CB -0.064 37.575 38.000 -0.600 0.000 1.098 209 I HN -0.057 nan 8.210 nan 0.000 0.436 210 D N -0.586 119.597 120.400 -0.361 0.000 2.117 210 D HA -0.257 4.381 4.640 -0.003 0.000 0.198 210 D C 2.134 178.314 176.300 -0.201 0.000 0.982 210 D CA 1.103 54.961 54.000 -0.236 0.000 0.828 210 D CB 0.025 40.748 40.800 -0.129 0.000 0.967 210 D HN 0.275 nan 8.370 nan 0.000 0.464 211 Q N -0.203 119.486 119.800 -0.185 0.000 2.050 211 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 211 Q C 2.031 177.871 176.000 -0.267 0.000 0.980 211 Q CA 1.175 56.886 55.803 -0.154 0.000 0.840 211 Q CB -0.646 28.043 28.738 -0.082 0.000 0.898 211 Q HN 0.380 nan 8.270 nan 0.000 0.424 212 L N -0.574 120.434 121.223 -0.358 0.000 2.046 212 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 212 L C 1.868 178.312 176.870 -0.711 0.000 1.077 212 L CA 1.610 56.099 54.840 -0.585 0.000 0.747 212 L CB -0.573 41.100 42.059 -0.643 0.000 0.896 212 L HN 0.259 nan 8.230 nan 0.000 0.432 213 F N -0.294 119.229 119.950 -0.712 0.000 2.325 213 F HA -0.052 4.472 4.527 -0.004 0.000 0.299 213 F C 2.601 178.057 175.800 -0.574 0.000 1.090 213 F CA 0.790 58.437 58.000 -0.589 0.000 1.392 213 F CB -0.863 37.964 39.000 -0.290 0.000 1.053 213 F HN 0.086 nan 8.300 nan 0.000 0.521 214 R N -0.027 120.325 120.500 -0.246 0.000 2.092 214 R HA -0.075 4.263 4.340 -0.003 0.000 0.231 214 R C 2.228 178.348 176.300 -0.300 0.000 1.119 214 R CA 1.120 57.084 56.100 -0.226 0.000 0.970 214 R CB -0.343 29.890 30.300 -0.111 0.000 0.864 214 R HN 0.265 nan 8.270 nan 0.000 0.440 215 I N -0.051 120.210 120.570 -0.515 0.000 2.202 215 I HA -0.255 3.914 4.170 -0.003 0.000 0.242 215 I C 1.768 177.886 176.117 0.001 0.000 1.091 215 I CA 1.035 61.916 61.300 -0.697 0.000 1.368 215 I CB -0.261 37.471 38.000 -0.447 0.000 1.058 215 I HN 0.033 nan 8.210 nan 0.000 0.410 216 F N 1.539 121.417 119.950 -0.120 0.000 2.095 216 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 216 F C 2.690 178.408 175.800 -0.137 0.000 1.104 216 F CA 1.282 59.281 58.000 -0.002 0.000 1.232 216 F CB -1.238 37.762 39.000 -0.001 0.000 0.987 216 F HN 0.005 nan 8.300 nan 0.000 0.475 217 R N -0.820 119.469 120.500 -0.352 0.000 2.159 217 R HA -0.127 4.212 4.340 -0.003 0.000 0.237 217 R C 1.936 178.141 176.300 -0.159 0.000 1.131 217 R CA 1.834 57.573 56.100 -0.602 0.000 0.982 217 R CB -0.575 29.254 30.300 -0.785 0.000 0.868 217 R HN 0.261 nan 8.270 nan 0.000 0.453 218 T N 0.272 114.821 114.554 -0.009 0.000 2.988 218 T HA 0.135 4.483 4.350 -0.003 0.000 0.240 218 T C 1.518 176.302 174.700 0.141 0.000 1.014 218 T CA 0.456 62.604 62.100 0.079 0.000 1.155 218 T CB 0.210 69.204 68.868 0.211 0.000 0.872 218 T HN 0.073 nan 8.240 nan 0.000 0.440 219 L N 1.004 122.360 121.223 0.222 0.000 2.592 219 L HA 0.383 4.721 4.340 -0.003 0.000 0.227 219 L C 1.104 178.207 176.870 0.389 0.000 1.127 219 L CA -0.292 54.721 54.840 0.289 0.000 0.884 219 L CB -0.690 41.495 42.059 0.210 0.000 1.065 219 L HN 0.419 nan 8.230 nan 0.000 0.457 220 G N 0.273 109.263 108.800 0.317 0.000 2.767 220 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.686 220 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.686 220 G C -0.186 174.813 174.900 0.164 0.000 1.213 220 G CA -0.772 44.486 45.100 0.262 0.000 0.803 220 G HN -0.013 nan 8.290 nan 0.000 0.603 221 T N 5.021 119.579 114.554 0.007 0.000 2.902 221 T HA 0.429 4.777 4.350 -0.003 0.000 0.301 221 T C -1.268 173.164 174.700 -0.447 0.000 1.012 221 T CA 0.418 62.237 62.100 -0.468 0.000 1.151 221 T CB 0.939 69.624 68.868 -0.305 0.000 0.946 221 T HN 0.647 nan 8.240 nan 0.000 0.542 222 P HA 0.341 nan 4.420 nan 0.000 0.275 222 P C -0.914 176.226 177.300 -0.267 0.000 1.228 222 P CA -0.429 62.348 63.100 -0.539 0.000 0.786 222 P CB 0.813 32.047 31.700 -0.777 0.000 0.927 223 D N -0.322 119.991 120.400 -0.145 0.000 2.732 223 D HA 0.181 4.819 4.640 -0.003 0.000 0.292 223 D C 0.758 176.998 176.300 -0.100 0.000 1.135 223 D CA -0.577 53.346 54.000 -0.129 0.000 1.071 223 D CB 0.071 40.830 40.800 -0.068 0.000 1.457 223 D HN 0.073 nan 8.370 nan 0.000 0.547 224 E N -0.449 119.685 120.200 -0.110 0.000 2.265 224 E HA -0.047 4.302 4.350 -0.003 0.000 0.196 224 E C 1.951 178.547 176.600 -0.006 0.000 0.996 224 E CA 0.507 56.861 56.400 -0.076 0.000 0.832 224 E CB -0.158 29.493 29.700 -0.082 0.000 0.756 224 E HN 0.351 nan 8.360 nan 0.000 0.491 225 V N 0.944 120.860 119.914 0.004 0.000 2.307 225 V HA -0.189 3.929 4.120 -0.003 0.000 0.245 225 V C 2.513 178.642 176.094 0.058 0.000 1.045 225 V CA 1.794 64.109 62.300 0.026 0.000 1.024 225 V CB -0.451 31.385 31.823 0.021 0.000 0.651 225 V HN 0.242 nan 8.190 nan 0.000 0.449 226 V N -4.973 114.995 119.914 0.090 0.000 3.174 226 V HA 0.117 4.236 4.120 -0.003 0.000 0.254 226 V C 0.713 176.939 176.094 0.221 0.000 1.120 226 V CA 0.259 62.642 62.300 0.137 0.000 1.114 226 V CB 0.133 32.068 31.823 0.187 0.000 0.756 226 V HN 0.568 nan 8.190 nan 0.000 0.467 227 W N 3.755 125.046 121.300 -0.015 0.000 2.451 227 W HA 0.561 5.218 4.660 -0.003 0.000 0.285 227 W C -3.169 173.321 176.519 -0.048 0.000 1.024 227 W CA -3.228 54.112 57.345 -0.009 0.000 1.421 227 W CB 1.129 30.580 29.460 -0.015 0.000 1.319 227 W HN 0.082 nan 8.180 nan 0.000 0.366 228 P HA 0.199 nan 4.420 nan 0.000 0.260 228 P C 0.904 178.229 177.300 0.043 0.000 1.207 228 P CA 1.629 64.788 63.100 0.098 0.000 0.780 228 P CB 0.527 32.283 31.700 0.094 0.000 0.789 229 G N 2.259 110.984 108.800 -0.124 0.000 2.184 229 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.206 229 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.206 229 G C 0.741 175.392 174.900 -0.416 0.000 0.995 229 G CA 0.028 45.017 45.100 -0.184 0.000 0.651 229 G HN 0.459 nan 8.290 nan 0.000 0.511 230 V N 1.915 121.401 119.914 -0.713 0.000 2.343 230 V HA -0.106 4.012 4.120 -0.003 0.000 0.247 230 V C 3.020 178.563 176.094 -0.919 0.000 1.051 230 V CA 3.961 65.615 62.300 -1.078 0.000 1.036 230 V CB -0.521 30.576 31.823 -1.210 0.000 0.654 230 V HN 1.098 nan 8.190 nan 0.000 0.451 231 T N -3.000 110.991 114.554 -0.939 0.000 3.098 231 T HA -0.051 4.297 4.350 -0.003 0.000 0.266 231 T C 1.526 175.980 174.700 -0.409 0.000 1.145 231 T CA 1.410 62.860 62.100 -1.084 0.000 1.092 231 T CB -0.274 68.186 68.868 -0.679 0.000 0.908 231 T HN 0.498 nan 8.240 nan 0.000 0.526 232 S N 0.659 116.175 115.700 -0.307 0.000 2.524 232 S HA 0.384 4.852 4.470 -0.003 0.000 0.215 232 S C 0.764 175.311 174.600 -0.090 0.000 0.986 232 S CA -0.363 57.752 58.200 -0.141 0.000 0.911 232 S CB -0.148 62.983 63.200 -0.115 0.000 0.805 232 S HN 0.456 nan 8.310 nan 0.000 0.501 233 M N 2.149 121.670 119.600 -0.130 0.000 2.252 233 M HA 0.113 4.591 4.480 -0.003 0.000 0.333 233 M C -1.594 174.729 176.300 0.037 0.000 1.111 233 M CA -1.417 53.855 55.300 -0.047 0.000 1.140 233 M CB -0.497 32.052 32.600 -0.084 0.000 1.538 233 M HN -0.125 nan 8.290 nan 0.000 0.448 234 P HA -0.189 nan 4.420 nan 0.000 0.217 234 P C 0.324 177.659 177.300 0.058 0.000 1.162 234 P CA 1.600 64.728 63.100 0.046 0.000 0.901 234 P CB 0.130 31.855 31.700 0.041 0.000 0.793 235 D N -3.183 117.273 120.400 0.092 0.000 2.342 235 D HA 0.026 4.664 4.640 -0.003 0.000 0.221 235 D C 0.308 176.702 176.300 0.157 0.000 1.101 235 D CA -0.151 53.914 54.000 0.107 0.000 0.837 235 D CB -0.591 40.283 40.800 0.123 0.000 0.938 235 D HN 0.248 nan 8.370 nan 0.000 0.508 236 Y N 1.881 122.195 120.300 0.022 0.000 2.336 236 Y HA 0.253 4.801 4.550 -0.003 0.000 0.331 236 Y C -0.207 175.479 175.900 -0.357 0.000 1.211 236 Y CA -0.109 57.971 58.100 -0.034 0.000 1.346 236 Y CB 0.615 39.048 38.460 -0.044 0.000 1.271 236 Y HN -0.353 nan 8.280 nan 0.000 0.538 237 K N 6.673 125.978 120.400 -1.824 0.000 2.535 237 K HA 0.260 4.579 4.320 -0.003 0.000 0.250 237 K C -2.423 173.344 176.600 -1.388 0.000 0.948 237 K CA -1.814 53.702 56.287 -1.284 0.000 0.796 237 K CB 2.135 34.054 32.500 -0.968 0.000 1.216 237 K HN 0.312 nan 8.250 nan 0.000 0.432 238 P HA -0.207 nan 4.420 nan 0.000 0.222 238 P C 0.686 177.814 177.300 -0.286 0.000 1.142 238 P CA 1.154 64.071 63.100 -0.305 0.000 0.788 238 P CB 0.179 31.817 31.700 -0.103 0.000 0.767 239 S N -2.651 112.847 115.700 -0.337 0.000 2.607 239 S HA 0.010 4.478 4.470 -0.003 0.000 0.224 239 S C 0.553 175.106 174.600 -0.078 0.000 0.969 239 S CA -0.198 57.892 58.200 -0.182 0.000 0.927 239 S CB -1.043 62.077 63.200 -0.133 0.000 0.772 239 S HN -0.132 nan 8.310 nan 0.000 0.533 240 F N 3.711 123.559 119.950 -0.170 0.000 2.578 240 F HA 0.373 4.899 4.527 -0.002 0.000 0.376 240 F C -2.027 173.600 175.800 -0.287 0.000 1.085 240 F CA -2.845 55.074 58.000 -0.136 0.000 1.260 240 F CB -0.580 38.377 39.000 -0.070 0.000 1.095 240 F HN 0.045 nan 8.300 nan 0.000 0.573 241 P HA -0.008 nan 4.420 nan 0.000 0.268 241 P C -0.739 176.202 177.300 -0.600 0.000 1.208 241 P CA -0.028 62.674 63.100 -0.662 0.000 0.777 241 P CB 0.432 31.328 31.700 -1.340 0.000 0.875 242 K N 2.371 122.471 120.400 -0.501 0.000 2.357 242 K HA 0.224 4.542 4.320 -0.003 0.000 0.251 242 K C -0.458 175.995 176.600 -0.246 0.000 1.069 242 K CA -0.157 55.965 56.287 -0.275 0.000 0.994 242 K CB 0.625 33.030 32.500 -0.158 0.000 1.411 242 K HN 0.515 nan 8.250 nan 0.000 0.450 243 W N 0.858 122.119 121.300 -0.066 0.000 2.359 243 W HA 0.429 5.086 4.660 -0.005 0.000 0.344 243 W C 0.335 176.850 176.519 -0.006 0.000 1.170 243 W CA -0.806 56.525 57.345 -0.025 0.000 1.296 243 W CB 1.427 30.887 29.460 -0.000 0.000 1.197 243 W HN 0.409 nan 8.180 nan 0.000 0.618 244 A N 2.367 125.347 122.820 0.266 0.000 2.306 244 A HA 0.530 4.848 4.320 -0.003 0.000 0.330 244 A C 0.028 177.718 177.584 0.177 0.000 1.146 244 A CA -0.819 51.321 52.037 0.171 0.000 0.827 244 A CB 0.795 19.867 19.000 0.121 0.000 1.178 244 A HN 0.670 nan 8.150 nan 0.000 0.490 245 R N 1.014 121.612 120.500 0.164 0.000 2.570 245 R HA 0.088 4.426 4.340 -0.003 0.000 0.277 245 R C -0.353 176.026 176.300 0.132 0.000 1.039 245 R CA 0.029 56.233 56.100 0.173 0.000 1.065 245 R CB 0.311 30.726 30.300 0.191 0.000 0.964 245 R HN 0.743 nan 8.270 nan 0.000 0.428 246 Q N 1.667 121.532 119.800 0.109 0.000 2.256 246 Q HA 0.096 4.435 4.340 -0.003 0.000 0.232 246 Q C -0.751 175.293 176.000 0.073 0.000 0.965 246 Q CA -0.304 55.538 55.803 0.065 0.000 0.908 246 Q CB 0.856 29.602 28.738 0.013 0.000 1.209 246 Q HN 0.586 nan 8.270 nan 0.000 0.489 247 D N 1.033 121.462 120.400 0.049 0.000 2.531 247 D HA -0.098 4.540 4.640 -0.003 0.000 0.239 247 D C 0.488 176.825 176.300 0.061 0.000 1.144 247 D CA 0.380 54.418 54.000 0.063 0.000 0.869 247 D CB 0.314 41.131 40.800 0.029 0.000 1.160 247 D HN 0.419 nan 8.370 nan 0.000 0.484 248 F N 1.832 121.768 119.950 -0.024 0.000 2.558 248 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 248 F C 2.385 178.139 175.800 -0.078 0.000 1.119 248 F CA 0.703 58.671 58.000 -0.053 0.000 1.451 248 F CB 0.235 39.202 39.000 -0.054 0.000 1.091 248 F HN 0.317 nan 8.300 nan 0.000 0.563 249 S N -1.109 114.656 115.700 0.109 0.000 2.561 249 S HA -0.121 4.347 4.470 -0.003 0.000 0.225 249 S C 1.761 176.335 174.600 -0.044 0.000 0.977 249 S CA 0.492 58.714 58.200 0.037 0.000 0.926 249 S CB -0.339 62.881 63.200 0.033 0.000 0.769 249 S HN 0.453 nan 8.310 nan 0.000 0.533 250 K N 0.742 121.094 120.400 -0.080 0.000 2.367 250 K HA 0.287 4.605 4.320 -0.003 0.000 0.194 250 K C 1.279 177.763 176.600 -0.193 0.000 1.027 250 K CA 0.179 56.399 56.287 -0.111 0.000 1.075 250 K CB 0.205 32.656 32.500 -0.082 0.000 0.845 250 K HN 0.228 nan 8.250 nan 0.000 0.529 251 V N 0.635 120.367 119.914 -0.303 0.000 2.379 251 V HA -0.084 4.035 4.120 -0.003 0.000 0.243 251 V C 1.143 177.003 176.094 -0.391 0.000 1.035 251 V CA 1.309 63.341 62.300 -0.446 0.000 1.035 251 V CB 0.963 32.278 31.823 -0.848 0.000 0.673 251 V HN 0.291 nan 8.190 nan 0.000 0.457 252 V N -1.489 118.224 119.914 -0.336 0.000 2.666 252 V HA 0.468 4.587 4.120 -0.003 0.000 0.306 252 V C -2.583 173.397 176.094 -0.190 0.000 1.156 252 V CA -1.779 60.350 62.300 -0.285 0.000 1.274 252 V CB 0.098 31.710 31.823 -0.352 0.000 1.536 252 V HN 0.297 nan 8.190 nan 0.000 0.640 253 P HA 0.411 nan 4.420 nan 0.000 0.274 253 P C -2.452 174.794 177.300 -0.090 0.000 1.231 253 P CA -1.179 61.863 63.100 -0.097 0.000 0.790 253 P CB 0.930 32.581 31.700 -0.081 0.000 0.951 254 P HA 0.239 nan 4.420 nan 0.000 0.240 254 P C -0.128 177.156 177.300 -0.027 0.000 1.854 254 P CA -0.708 62.368 63.100 -0.040 0.000 1.081 254 P CB -0.084 31.601 31.700 -0.026 0.000 1.646 255 L N 2.121 123.313 121.223 -0.051 0.000 2.559 255 L HA 0.027 4.365 4.340 -0.003 0.000 0.282 255 L C 0.347 177.217 176.870 -0.001 0.000 1.232 255 L CA 0.207 55.027 54.840 -0.033 0.000 0.885 255 L CB -0.267 41.711 42.059 -0.136 0.000 1.131 255 L HN 0.145 nan 8.230 nan 0.000 0.498 256 D N 2.474 122.910 120.400 0.060 0.000 2.363 256 D HA 0.005 4.643 4.640 -0.003 0.000 0.240 256 D C 0.678 177.001 176.300 0.038 0.000 1.236 256 D CA -0.322 53.719 54.000 0.068 0.000 0.927 256 D CB 0.408 41.283 40.800 0.126 0.000 1.150 256 D HN 0.540 nan 8.370 nan 0.000 0.458 257 E N -0.235 119.989 120.200 0.039 0.000 2.204 257 E HA -0.181 4.168 4.350 -0.003 0.000 0.195 257 E C 1.157 177.778 176.600 0.034 0.000 0.990 257 E CA 0.776 57.188 56.400 0.020 0.000 0.821 257 E CB -0.144 29.569 29.700 0.022 0.000 0.750 257 E HN 0.477 nan 8.360 nan 0.000 0.477 258 D N -0.742 119.723 120.400 0.109 0.000 2.097 258 D HA -0.092 4.547 4.640 -0.003 0.000 0.197 258 D C 1.823 178.099 176.300 -0.040 0.000 0.984 258 D CA 1.410 55.545 54.000 0.225 0.000 0.826 258 D CB -0.385 40.659 40.800 0.407 0.000 0.973 258 D HN 0.302 nan 8.370 nan 0.000 0.460 259 G N 0.528 109.119 108.800 -0.349 0.000 2.402 259 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 259 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 259 G C 1.739 176.381 174.900 -0.429 0.000 1.162 259 G CA 0.178 44.716 45.100 -0.938 0.000 0.777 259 G HN 0.195 nan 8.290 nan 0.000 0.539 260 R N 0.507 120.868 120.500 -0.232 0.000 2.096 260 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 260 R C 2.944 179.099 176.300 -0.242 0.000 1.127 260 R CA 1.418 57.432 56.100 -0.144 0.000 0.968 260 R CB -0.493 29.785 30.300 -0.037 0.000 0.861 260 R HN 0.458 nan 8.270 nan 0.000 0.440 261 S N 1.257 116.848 115.700 -0.181 0.000 2.359 261 S HA -0.156 4.313 4.470 -0.003 0.000 0.224 261 S C 1.983 176.463 174.600 -0.200 0.000 1.035 261 S CA 1.199 59.323 58.200 -0.127 0.000 1.018 261 S CB -0.168 63.090 63.200 0.097 0.000 0.876 261 S HN 0.259 nan 8.310 nan 0.000 0.448 262 L N 1.087 122.065 121.223 -0.409 0.000 2.056 262 L HA 0.160 4.499 4.340 -0.003 0.000 0.207 262 L C 2.226 178.929 176.870 -0.279 0.000 1.078 262 L CA 1.775 56.269 54.840 -0.576 0.000 0.749 262 L CB -0.972 40.501 42.059 -0.977 0.000 0.901 262 L HN 0.486 nan 8.230 nan 0.000 0.433 263 L N -0.491 120.624 121.223 -0.181 0.000 2.046 263 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 263 L C 2.768 179.530 176.870 -0.180 0.000 1.077 263 L CA 2.116 56.911 54.840 -0.074 0.000 0.747 263 L CB -0.948 41.066 42.059 -0.075 0.000 0.896 263 L HN 0.585 nan 8.230 nan 0.000 0.432 264 S N -1.183 114.264 115.700 -0.422 0.000 2.383 264 S HA -0.297 4.171 4.470 -0.003 0.000 0.229 264 S C 1.902 176.104 174.600 -0.662 0.000 1.030 264 S CA 1.575 59.359 58.200 -0.695 0.000 1.002 264 S CB -0.709 61.891 63.200 -1.000 0.000 0.829 264 S HN 0.718 nan 8.310 nan 0.000 0.467 265 Q N -0.016 119.448 119.800 -0.559 0.000 2.230 265 Q HA 0.186 4.524 4.340 -0.003 0.000 0.202 265 Q C 2.126 177.911 176.000 -0.358 0.000 0.963 265 Q CA 1.194 56.630 55.803 -0.611 0.000 0.866 265 Q CB -0.236 28.377 28.738 -0.208 0.000 0.931 265 Q HN 0.652 nan 8.270 nan 0.000 0.452 266 M N -0.321 119.139 119.600 -0.233 0.000 2.506 266 M HA 0.006 4.485 4.480 -0.003 0.000 0.260 266 M C 1.051 177.267 176.300 -0.140 0.000 1.104 266 M CA 0.811 56.046 55.300 -0.108 0.000 1.112 266 M CB 0.488 33.050 32.600 -0.064 0.000 1.401 266 M HN 0.117 nan 8.290 nan 0.000 0.473 267 L N -1.114 119.958 121.223 -0.252 0.000 2.818 267 L HA 0.188 4.527 4.340 -0.003 0.000 0.243 267 L C -0.031 176.824 176.870 -0.026 0.000 1.185 267 L CA -0.300 54.341 54.840 -0.332 0.000 0.988 267 L CB -0.579 41.246 42.059 -0.390 0.000 1.292 267 L HN 0.224 nan 8.230 nan 0.000 0.519 268 H N -1.324 117.761 119.070 0.025 0.000 2.886 268 H HA -0.050 4.505 4.556 -0.003 0.000 0.329 268 H C 0.526 175.847 175.328 -0.012 0.000 1.044 268 H CA -0.233 55.817 56.048 0.003 0.000 1.456 268 H CB 1.005 30.762 29.762 -0.008 0.000 1.464 268 H HN 0.019 nan 8.280 nan 0.000 0.573 269 Y N 0.903 121.271 120.300 0.113 0.000 2.097 269 Y HA -0.223 4.324 4.550 -0.003 0.000 0.282 269 Y C 1.453 176.734 175.900 -1.032 0.000 1.152 269 Y CA 1.417 59.329 58.100 -0.313 0.000 1.136 269 Y CB -0.139 38.283 38.460 -0.064 0.000 0.975 269 Y HN 0.649 nan 8.280 nan 0.000 0.498 270 D N 0.790 120.826 120.400 -0.608 0.000 2.349 270 D HA 0.005 4.643 4.640 -0.003 0.000 0.266 270 D C -1.915 174.175 176.300 -0.350 0.000 1.293 270 D CA -1.689 51.871 54.000 -0.733 0.000 0.926 270 D CB 1.004 41.643 40.800 -0.268 0.000 1.090 270 D HN 0.062 nan 8.370 nan 0.000 0.502 271 P HA -0.142 nan 4.420 nan 0.000 0.218 271 P C 0.996 178.299 177.300 0.005 0.000 1.146 271 P CA 0.834 63.892 63.100 -0.071 0.000 0.813 271 P CB 0.196 31.908 31.700 0.020 0.000 0.778 272 N N -1.080 117.624 118.700 0.006 0.000 2.412 272 N HA -0.038 4.701 4.740 -0.003 0.000 0.184 272 N C 1.253 176.779 175.510 0.028 0.000 1.101 272 N CA 0.492 53.562 53.050 0.033 0.000 0.881 272 N CB 0.138 38.654 38.487 0.048 0.000 0.969 272 N HN -0.035 nan 8.380 nan 0.000 0.459 273 K N 0.660 121.065 120.400 0.008 0.000 2.335 273 K HA 0.117 4.435 4.320 -0.003 0.000 0.195 273 K C 0.503 177.179 176.600 0.128 0.000 1.058 273 K CA -0.090 56.203 56.287 0.011 0.000 0.988 273 K CB 0.189 32.620 32.500 -0.116 0.000 0.880 273 K HN 0.094 nan 8.250 nan 0.000 0.513 274 R N 1.537 122.117 120.500 0.134 0.000 2.585 274 R HA 0.027 4.365 4.340 -0.003 0.000 0.275 274 R C 0.215 176.595 176.300 0.133 0.000 1.018 274 R CA 0.022 56.225 56.100 0.171 0.000 1.072 274 R CB 0.107 30.486 30.300 0.132 0.000 0.953 274 R HN 0.074 nan 8.270 nan 0.000 0.419 275 I N 3.236 123.876 120.570 0.118 0.000 2.752 275 I HA -0.086 4.082 4.170 -0.003 0.000 0.287 275 I C 0.380 176.558 176.117 0.102 0.000 1.188 275 I CA 0.516 61.877 61.300 0.102 0.000 1.427 275 I CB 0.728 38.776 38.000 0.079 0.000 1.365 275 I HN 0.778 nan 8.210 nan 0.000 0.585 276 S N 5.797 121.558 115.700 0.102 0.000 2.632 276 S HA 0.430 4.898 4.470 -0.003 0.000 0.267 276 S C 1.016 175.683 174.600 0.112 0.000 1.276 276 S CA -0.220 58.047 58.200 0.111 0.000 0.998 276 S CB 1.687 64.945 63.200 0.096 0.000 0.953 276 S HN 0.800 nan 8.310 nan 0.000 0.547 277 A N 1.704 124.602 122.820 0.130 0.000 1.865 277 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 277 A C 2.124 179.727 177.584 0.032 0.000 1.191 277 A CA 2.035 54.112 52.037 0.068 0.000 0.623 277 A CB -1.126 17.892 19.000 0.031 0.000 0.826 277 A HN 0.846 nan 8.150 nan 0.000 0.444 278 K N 0.133 120.559 120.400 0.042 0.000 2.009 278 K HA -0.050 4.268 4.320 -0.003 0.000 0.210 278 K C 2.030 178.667 176.600 0.062 0.000 1.049 278 K CA 1.873 58.178 56.287 0.030 0.000 0.929 278 K CB -0.725 31.798 32.500 0.037 0.000 0.714 278 K HN 0.350 nan 8.250 nan 0.000 0.440 279 A N 0.308 123.179 122.820 0.084 0.000 1.933 279 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 279 A C 2.333 180.012 177.584 0.158 0.000 1.175 279 A CA 2.027 54.130 52.037 0.110 0.000 0.628 279 A CB -0.985 18.076 19.000 0.102 0.000 0.814 279 A HN 0.419 nan 8.150 nan 0.000 0.444 280 A N -0.045 122.870 122.820 0.157 0.000 1.940 280 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 280 A C 2.037 179.843 177.584 0.371 0.000 1.176 280 A CA 1.470 53.646 52.037 0.231 0.000 0.631 280 A CB -0.649 18.455 19.000 0.175 0.000 0.814 280 A HN 0.493 nan 8.150 nan 0.000 0.446 281 L N -1.097 120.252 121.223 0.210 0.000 2.349 281 L HA -0.157 4.182 4.340 -0.003 0.000 0.220 281 L C 2.461 179.568 176.870 0.394 0.000 1.130 281 L CA 0.773 55.728 54.840 0.193 0.000 0.791 281 L CB -0.304 41.706 42.059 -0.083 0.000 0.918 281 L HN 0.450 nan 8.230 nan 0.000 0.444 282 A N -2.489 120.523 122.820 0.319 0.000 2.348 282 A HA 0.012 4.330 4.320 -0.003 0.000 0.224 282 A C 0.800 178.552 177.584 0.279 0.000 1.227 282 A CA -0.262 51.935 52.037 0.266 0.000 0.885 282 A CB -0.423 18.675 19.000 0.164 0.000 0.933 282 A HN 0.287 nan 8.150 nan 0.000 0.506 283 H N 0.899 120.127 119.070 0.262 0.000 2.732 283 H HA 0.123 4.677 4.556 -0.003 0.000 0.351 283 H C -1.799 173.612 175.328 0.138 0.000 1.090 283 H CA -1.176 54.970 56.048 0.162 0.000 1.431 283 H CB 1.244 31.076 29.762 0.118 0.000 1.447 283 H HN 0.001 nan 8.280 nan 0.000 0.582 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.346 178.734 177.300 0.147 0.000 1.144 284 P CA 0.836 63.939 63.100 0.005 0.000 0.800 284 P CB -0.202 31.427 31.700 -0.118 0.000 0.772 285 F N -0.572 119.471 119.950 0.155 0.000 2.202 285 F HA -0.140 4.386 4.527 -0.003 0.000 0.301 285 F C 1.330 176.943 175.800 -0.312 0.000 1.082 285 F CA 1.319 59.227 58.000 -0.152 0.000 1.313 285 F CB -0.562 38.168 39.000 -0.450 0.000 1.024 285 F HN -0.172 nan 8.300 nan 0.000 0.495 286 F N -0.068 119.934 119.950 0.087 0.000 2.645 286 F HA 0.166 4.692 4.527 -0.002 0.000 0.300 286 F C 2.103 177.800 175.800 -0.171 0.000 1.115 286 F CA -0.067 57.851 58.000 -0.137 0.000 1.355 286 F CB -1.219 37.793 39.000 0.019 0.000 1.026 286 F HN 0.072 nan 8.300 nan 0.000 0.536 287 Q N 1.195 121.001 119.800 0.011 0.000 2.124 287 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 287 Q C 0.909 176.867 176.000 -0.070 0.000 0.977 287 Q CA 2.018 57.814 55.803 -0.013 0.000 0.850 287 Q CB 0.018 28.747 28.738 -0.014 0.000 0.901 287 Q HN 0.448 nan 8.270 nan 0.000 0.429 288 D N -0.538 119.788 120.400 -0.123 0.000 2.501 288 D HA 0.033 4.671 4.640 -0.003 0.000 0.226 288 D C 0.140 176.333 176.300 -0.177 0.000 1.198 288 D CA -0.330 53.589 54.000 -0.136 0.000 0.830 288 D CB -0.118 40.607 40.800 -0.124 0.000 1.014 288 D HN 0.062 nan 8.370 nan 0.000 0.496 289 V N 1.518 121.301 119.914 -0.219 0.000 2.788 289 V HA 0.327 4.446 4.120 -0.003 0.000 0.307 289 V C 0.379 176.330 176.094 -0.239 0.000 1.069 289 V CA 1.053 63.191 62.300 -0.269 0.000 1.173 289 V CB 0.708 32.235 31.823 -0.493 0.000 0.925 289 V HN 0.624 nan 8.190 nan 0.000 0.492 290 T N 3.152 117.595 114.554 -0.185 0.000 2.716 290 T HA 0.473 4.822 4.350 -0.003 0.000 0.286 290 T C -0.553 174.084 174.700 -0.105 0.000 1.052 290 T CA -0.840 61.181 62.100 -0.133 0.000 1.024 290 T CB 1.615 70.422 68.868 -0.102 0.000 1.349 290 T HN 0.660 nan 8.240 nan 0.000 0.525 291 K N 2.167 122.524 120.400 -0.072 0.000 2.682 291 K HA 0.365 4.683 4.320 -0.003 0.000 0.189 291 K C -2.364 174.207 176.600 -0.049 0.000 1.062 291 K CA -1.773 54.487 56.287 -0.046 0.000 0.997 291 K CB 0.373 32.861 32.500 -0.019 0.000 1.405 291 K HN 0.497 nan 8.250 nan 0.000 0.588 292 P HA 0.082 nan 4.420 nan 0.000 0.274 292 P C -0.444 176.822 177.300 -0.058 0.000 1.246 292 P CA -0.494 62.566 63.100 -0.065 0.000 0.795 292 P CB 1.026 32.679 31.700 -0.078 0.000 1.006 293 V N -1.499 118.389 119.914 -0.043 0.000 2.483 293 V HA 0.484 4.603 4.120 -0.003 0.000 0.295 293 V C -1.839 174.251 176.094 -0.007 0.000 1.035 293 V CA -2.101 60.183 62.300 -0.026 0.000 0.896 293 V CB 0.731 32.540 31.823 -0.024 0.000 0.986 293 V HN 0.527 nan 8.190 nan 0.000 0.447 294 P HA 0.180 nan 4.420 nan 0.000 0.288 294 P C -0.742 176.660 177.300 0.170 0.000 1.291 294 P CA -0.088 63.068 63.100 0.093 0.000 0.766 294 P CB 0.503 32.154 31.700 -0.082 0.000 1.242 295 H N -0.680 118.487 119.070 0.163 0.000 2.448 295 H HA 0.385 4.939 4.556 -0.003 0.000 0.237 295 H C -0.454 174.971 175.328 0.162 0.000 1.391 295 H CA -0.550 55.572 56.048 0.122 0.000 1.477 295 H CB -0.327 29.499 29.762 0.106 0.000 1.520 295 H HN 0.129 nan 8.280 nan 0.000 0.502 296 L N 2.130 123.475 121.223 0.203 0.000 2.395 296 L HA 0.358 4.696 4.340 -0.003 0.000 0.269 296 L C 0.766 177.659 176.870 0.039 0.000 1.133 296 L CA -0.438 54.471 54.840 0.115 0.000 0.812 296 L CB 1.131 43.206 42.059 0.028 0.000 1.125 296 L HN 0.382 nan 8.230 nan 0.000 0.452 297 R N 3.582 124.100 120.500 0.029 0.000 2.666 297 R HA 0.435 4.773 4.340 -0.003 0.000 0.275 297 R C -0.688 175.621 176.300 0.016 0.000 1.266 297 R CA -0.366 55.733 56.100 -0.001 0.000 1.401 297 R CB 0.118 30.411 30.300 -0.012 0.000 1.145 297 R HN 0.659 nan 8.270 nan 0.000 0.581 298 L N 0.000 121.219 121.223 -0.007 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 298 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 298 L CB 0.000 41.960 42.059 -0.165 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502