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 1tml_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDSPFYVNPN MSSAEWVRNN PNDPRTPVIR DRIASVPQGT WFAHHNPGQI DATA SEQUENCE TGQVDALMSA AQAAGKIPIL VVYNAPGRDc GNHSSGGAPS HSAYRSWIDE DATA SEQUENCE FAAGLKNRPA YIIVEPDLIS LMSScMQHVQ QEVLETMAYA GKALKAGSSQ DATA SEQUENCE ARIYFDAGHS AWHSPAQMAS WLQQADISNS AHGIATNTSN YRWTADEVAY DATA SEQUENCE AKAVLSAIGN PSLRAVIDTS RNGNGPAGNE WcDPSGRAIG TPSTTNTGDP DATA SEQUENCE MIDAFLWIKL PGEADGcIAG AGQFVPQAAY EMAIAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.496 175.510 -0.024 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 1 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 2 D N -1.104 119.278 120.400 -0.030 0.000 4.082 2 D HA -0.339 nan 4.640 nan 0.000 0.219 2 D C -0.267 175.994 176.300 -0.064 0.000 1.343 2 D CA 1.704 55.681 54.000 -0.039 0.000 2.348 2 D CB -0.891 39.895 40.800 -0.023 0.000 1.236 2 D HN 0.198 8.551 8.370 -0.029 0.000 0.406 3 S N 0.121 115.784 115.700 -0.062 0.000 2.531 3 S HA 0.211 nan 4.470 nan 0.000 0.279 3 S C -0.664 173.832 174.600 -0.174 0.000 1.305 3 S CA -2.415 55.725 58.200 -0.098 0.000 1.058 3 S CB 1.269 64.457 63.200 -0.020 0.000 0.899 3 S HN -0.368 7.864 8.310 -0.042 0.053 0.493 4 P HA 0.093 nan 4.420 nan 0.000 0.233 4 P C -1.152 175.902 177.300 -0.409 0.000 1.167 4 P CA 0.706 63.539 63.100 -0.445 0.000 0.770 4 P CB 0.325 31.649 31.700 -0.627 0.000 0.837 5 F N -1.910 118.012 119.950 -0.046 0.000 2.385 5 F HA 0.173 nan 4.527 nan 0.000 0.336 5 F C -0.874 174.959 175.800 0.054 0.000 1.100 5 F CA -1.690 56.295 58.000 -0.025 0.000 1.116 5 F CB 0.897 39.843 39.000 -0.089 0.000 1.166 5 F HN -0.895 7.226 8.300 -0.189 0.066 0.511 6 Y N 5.153 125.558 120.300 0.176 0.000 2.442 6 Y HA -0.041 nan 4.550 nan 0.000 0.330 6 Y C -1.640 174.318 175.900 0.096 0.000 1.129 6 Y CA 0.764 58.928 58.100 0.107 0.000 1.365 6 Y CB 0.939 39.463 38.460 0.107 0.000 1.233 6 Y HN 0.112 8.570 8.280 0.459 0.098 0.529 7 V N 7.646 127.298 119.914 -0.436 0.000 2.364 7 V HA -0.032 nan 4.120 nan 0.000 0.272 7 V C -0.843 174.757 176.094 -0.824 0.000 1.036 7 V CA -0.970 61.081 62.300 -0.415 0.000 0.880 7 V CB 0.196 31.882 31.823 -0.228 0.000 0.991 7 V HN 0.037 8.002 8.190 -0.375 0.000 0.460 8 N N 8.327 126.717 118.700 -0.516 0.000 2.406 8 N HA 0.319 nan 4.740 nan 0.000 0.251 8 N C -0.525 174.891 175.510 -0.156 0.000 1.069 8 N CA -3.402 49.441 53.050 -0.346 0.000 0.947 8 N CB 0.996 39.478 38.487 -0.008 0.000 1.111 8 N HN 0.238 8.460 8.380 -0.263 0.000 0.497 9 P HA -0.028 nan 4.420 nan 0.000 0.237 9 P C 0.560 177.854 177.300 -0.010 0.000 1.178 9 P CA 1.131 64.203 63.100 -0.046 0.000 0.766 9 P CB 0.179 31.866 31.700 -0.021 0.000 0.876 10 N N -0.178 118.531 118.700 0.016 0.000 2.463 10 N HA -0.130 nan 4.740 nan 0.000 0.181 10 N C 0.276 175.792 175.510 0.011 0.000 1.078 10 N CA 0.428 53.495 53.050 0.028 0.000 0.902 10 N CB 0.446 38.968 38.487 0.058 0.000 0.970 10 N HN -0.088 8.544 8.380 0.029 -0.235 0.451 11 M N -0.787 118.810 119.600 -0.005 0.000 2.226 11 M HA 0.220 nan 4.480 nan 0.000 0.324 11 M C 0.755 177.014 176.300 -0.069 0.000 1.112 11 M CA 0.736 56.026 55.300 -0.016 0.000 1.176 11 M CB 1.264 33.862 32.600 -0.003 0.000 1.430 11 M HN -0.628 7.599 8.290 -0.013 0.055 0.462 12 S N 0.872 116.515 115.700 -0.095 0.000 2.423 12 S HA -0.273 nan 4.470 nan 0.000 0.231 12 S C 2.203 176.513 174.600 -0.483 0.000 1.014 12 S CA 2.927 61.027 58.200 -0.166 0.000 0.965 12 S CB -0.596 62.573 63.200 -0.052 0.000 0.785 12 S HN 0.535 8.812 8.310 -0.056 0.000 0.495 13 S N 2.480 117.780 115.700 -0.667 0.000 2.406 13 S HA -0.178 nan 4.470 nan 0.000 0.228 13 S C 1.545 175.976 174.600 -0.281 0.000 1.020 13 S CA 2.764 60.421 58.200 -0.906 0.000 0.965 13 S CB -0.356 62.574 63.200 -0.449 0.000 0.798 13 S HN 0.187 8.256 8.310 -0.403 0.000 0.488 14 A N 2.353 125.086 122.820 -0.146 0.000 1.929 14 A HA -0.144 nan 4.320 nan 0.000 0.216 14 A C 1.701 179.266 177.584 -0.032 0.000 1.176 14 A CA 2.836 54.842 52.037 -0.051 0.000 0.628 14 A CB -0.720 18.253 19.000 -0.045 0.000 0.816 14 A HN -0.427 7.629 8.150 -0.157 0.000 0.444 15 E N -0.336 119.835 120.200 -0.049 0.000 2.077 15 E HA -0.338 nan 4.350 nan 0.000 0.193 15 E C 1.795 178.399 176.600 0.006 0.000 0.989 15 E CA 2.901 59.289 56.400 -0.021 0.000 0.800 15 E CB 0.026 29.720 29.700 -0.011 0.000 0.746 15 E HN -0.381 7.932 8.360 -0.078 0.000 0.452 16 W N -0.569 120.633 121.300 -0.163 0.000 2.358 16 W HA -0.381 nan 4.660 nan 0.000 0.303 16 W C 1.994 178.491 176.519 -0.035 0.000 1.208 16 W CA 4.279 61.577 57.345 -0.078 0.000 1.274 16 W CB 0.350 29.765 29.460 -0.075 0.000 1.138 16 W HN -0.006 8.190 8.180 0.025 0.000 0.515 17 V N -1.314 118.710 119.914 0.185 0.000 2.332 17 V HA -0.579 nan 4.120 nan 0.000 0.248 17 V C 2.810 178.837 176.094 -0.113 0.000 1.055 17 V CA 4.252 66.588 62.300 0.060 0.000 1.038 17 V CB -0.863 31.053 31.823 0.155 0.000 0.651 17 V HN -0.307 8.030 8.190 0.245 0.000 0.450 18 R N 0.328 120.780 120.500 -0.080 0.000 2.091 18 R HA -0.334 nan 4.340 nan 0.000 0.238 18 R C 1.805 178.021 176.300 -0.140 0.000 1.136 18 R CA 2.874 58.922 56.100 -0.087 0.000 0.959 18 R CB -0.118 30.150 30.300 -0.054 0.000 0.856 18 R HN 0.263 8.511 8.270 -0.038 0.000 0.437 19 N N -5.529 113.052 118.700 -0.199 0.000 2.412 19 N HA 0.030 nan 4.740 nan 0.000 0.184 19 N C -0.468 174.837 175.510 -0.342 0.000 1.101 19 N CA 1.303 54.218 53.050 -0.225 0.000 0.881 19 N CB 0.973 39.347 38.487 -0.189 0.000 0.969 19 N HN -0.446 7.713 8.380 -0.199 0.101 0.459 20 N N -0.446 117.948 118.700 -0.509 0.000 2.696 20 N HA 0.462 nan 4.740 nan 0.000 0.308 20 N C -1.932 173.348 175.510 -0.383 0.000 1.915 20 N CA -1.359 51.340 53.050 -0.584 0.000 0.906 20 N CB 1.343 39.094 38.487 -1.226 0.000 1.284 20 N HN -0.727 7.192 8.380 -0.491 0.166 0.488 21 P HA -0.097 nan 4.420 nan 0.000 0.222 21 P C -0.313 176.936 177.300 -0.085 0.000 1.147 21 P CA 2.216 65.240 63.100 -0.126 0.000 0.790 21 P CB 0.003 31.649 31.700 -0.089 0.000 0.780 22 N N -4.491 114.153 118.700 -0.095 0.000 2.184 22 N HA 0.084 nan 4.740 nan 0.000 0.206 22 N C -0.809 174.679 175.510 -0.037 0.000 1.151 22 N CA -0.547 52.472 53.050 -0.052 0.000 0.878 22 N CB 0.207 38.667 38.487 -0.046 0.000 1.014 22 N HN -0.196 8.046 8.380 -0.132 0.059 0.512 23 D N 2.912 123.281 120.400 -0.051 0.000 2.443 23 D HA 0.107 nan 4.640 nan 0.000 0.239 23 D C 0.012 176.336 176.300 0.039 0.000 1.136 23 D CA -1.405 52.603 54.000 0.014 0.000 0.879 23 D CB 1.628 42.476 40.800 0.080 0.000 1.195 23 D HN -0.551 7.753 8.370 -0.110 0.000 0.443 24 P HA -0.084 nan 4.420 nan 0.000 0.225 24 P C 0.298 177.576 177.300 -0.036 0.000 1.148 24 P CA 1.469 64.560 63.100 -0.015 0.000 0.779 24 P CB 0.126 31.800 31.700 -0.043 0.000 0.780 25 R N -2.816 117.647 120.500 -0.061 0.000 2.246 25 R HA 0.141 nan 4.340 nan 0.000 0.199 25 R C 1.817 178.247 176.300 0.216 0.000 0.984 25 R CA 1.540 57.578 56.100 -0.103 0.000 1.015 25 R CB -0.022 30.096 30.300 -0.302 0.000 0.930 25 R HN -0.177 8.348 8.270 -0.009 -0.261 0.475 26 T N 3.352 118.071 114.554 0.275 0.000 2.720 26 T HA -0.044 nan 4.350 nan 0.000 0.268 26 T C -0.765 174.068 174.700 0.222 0.000 1.037 26 T CA 6.383 68.674 62.100 0.318 0.000 1.144 26 T CB -2.376 66.590 68.868 0.162 0.000 0.864 26 T HN -0.196 8.057 8.240 0.212 0.114 0.444 27 P HA -0.188 nan 4.420 nan 0.000 0.215 27 P C 1.384 178.780 177.300 0.160 0.000 1.157 27 P CA 3.191 66.371 63.100 0.133 0.000 0.874 27 P CB -0.556 31.208 31.700 0.106 0.000 0.790 28 V N -2.292 117.749 119.914 0.212 0.000 2.307 28 V HA -0.313 nan 4.120 nan 0.000 0.245 28 V C 2.266 178.484 176.094 0.207 0.000 1.045 28 V CA 4.155 66.579 62.300 0.206 0.000 1.024 28 V CB -0.375 31.613 31.823 0.274 0.000 0.651 28 V HN -0.671 7.666 8.190 0.244 0.000 0.449 29 I N -1.222 119.509 120.570 0.267 0.000 2.286 29 I HA -0.569 nan 4.170 nan 0.000 0.248 29 I C 1.557 177.803 176.117 0.215 0.000 1.115 29 I CA 4.250 65.701 61.300 0.252 0.000 1.392 29 I CB -0.478 37.701 38.000 0.298 0.000 1.065 29 I HN -0.292 8.110 8.210 0.320 0.000 0.418 30 R N 0.263 120.883 120.500 0.200 0.000 2.070 30 R HA -0.432 nan 4.340 nan 0.000 0.233 30 R C 2.218 178.581 176.300 0.106 0.000 1.137 30 R CA 4.079 60.264 56.100 0.142 0.000 0.945 30 R CB -0.258 30.113 30.300 0.118 0.000 0.845 30 R HN 0.379 8.770 8.270 0.221 0.012 0.430 31 D N -1.532 118.930 120.400 0.103 0.000 2.183 31 D HA -0.090 nan 4.640 nan 0.000 0.203 31 D C 2.253 178.599 176.300 0.077 0.000 0.969 31 D CA 2.517 56.562 54.000 0.076 0.000 0.842 31 D CB -0.200 40.641 40.800 0.069 0.000 0.957 31 D HN -0.151 8.290 8.370 0.118 0.000 0.484 32 R N -3.903 116.665 120.500 0.112 0.000 2.265 32 R HA 0.111 nan 4.340 nan 0.000 0.194 32 R C 0.957 177.390 176.300 0.221 0.000 0.931 32 R CA 0.874 57.057 56.100 0.137 0.000 1.032 32 R CB 1.654 32.034 30.300 0.133 0.000 0.980 32 R HN -0.076 8.271 8.270 0.129 0.000 0.497 33 I N -2.261 118.444 120.570 0.225 0.000 3.746 33 I HA 0.064 nan 4.170 nan 0.000 0.262 33 I C 0.487 176.737 176.117 0.221 0.000 1.153 33 I CA 1.284 62.788 61.300 0.339 0.000 1.395 33 I CB 1.683 39.866 38.000 0.305 0.000 1.589 33 I HN -0.246 8.073 8.210 0.181 0.000 0.441 34 A N 0.875 123.782 122.820 0.145 0.000 2.121 34 A HA -0.161 nan 4.320 nan 0.000 0.218 34 A C 1.201 178.803 177.584 0.030 0.000 1.154 34 A CA 2.570 54.654 52.037 0.077 0.000 0.679 34 A CB -0.425 18.616 19.000 0.069 0.000 0.795 34 A HN 0.241 8.486 8.150 0.159 0.000 0.458 35 S N -3.032 112.681 115.700 0.023 0.000 2.562 35 S HA 0.021 nan 4.470 nan 0.000 0.221 35 S C -0.368 174.186 174.600 -0.078 0.000 0.975 35 S CA 1.209 59.396 58.200 -0.022 0.000 0.918 35 S CB 0.616 63.809 63.200 -0.012 0.000 0.772 35 S HN -0.589 7.720 8.310 0.052 0.033 0.531 36 V N 3.287 123.129 119.914 -0.120 0.000 2.439 36 V HA 0.243 nan 4.120 nan 0.000 0.282 36 V C -2.317 173.665 176.094 -0.187 0.000 1.039 36 V CA -3.002 59.123 62.300 -0.291 0.000 0.913 36 V CB -0.008 31.350 31.823 -0.775 0.000 0.983 36 V HN -0.597 7.501 8.190 -0.046 0.064 0.460 37 P HA 0.003 nan 4.420 nan 0.000 0.261 37 P C -1.858 175.426 177.300 -0.028 0.000 1.183 37 P CA 0.439 63.506 63.100 -0.054 0.000 0.761 37 P CB 0.270 31.993 31.700 0.038 0.000 0.785 38 Q N 3.003 122.844 119.800 0.069 0.000 2.495 38 Q HA 0.676 nan 4.340 nan 0.000 0.287 38 Q C -0.066 176.039 176.000 0.175 0.000 1.078 38 Q CA -1.572 54.338 55.803 0.178 0.000 0.793 38 Q CB 5.225 34.118 28.738 0.258 0.000 1.459 38 Q HN -0.131 8.171 8.270 0.052 0.000 0.422 39 G N -0.645 108.289 108.800 0.224 0.000 2.554 39 G HA2 -0.039 nan 3.960 nan 0.000 0.238 39 G HA3 -0.039 nan 3.960 nan 0.000 0.238 39 G C -0.763 174.323 174.900 0.309 0.000 1.259 39 G CA 0.101 45.331 45.100 0.218 0.000 0.843 39 G HN -0.071 8.378 8.290 0.264 0.000 0.582 40 T N 5.211 119.922 114.554 0.261 0.000 2.786 40 T HA 0.328 nan 4.350 nan 0.000 0.283 40 T C -0.948 173.867 174.700 0.193 0.000 0.992 40 T CA -0.146 62.094 62.100 0.233 0.000 0.954 40 T CB 1.418 70.387 68.868 0.169 0.000 0.934 40 T HN 0.024 8.401 8.240 0.228 0.000 0.440 41 W N 4.488 125.741 121.300 -0.077 0.000 2.376 41 W HA 0.397 nan 4.660 nan 0.000 0.322 41 W C -0.409 176.019 176.519 -0.153 0.000 1.160 41 W CA -1.922 55.431 57.345 0.013 0.000 1.218 41 W CB 0.969 30.430 29.460 0.002 0.000 1.205 41 W HN 0.335 8.770 8.180 0.426 0.000 0.559 42 F N 3.484 123.725 119.950 0.486 0.000 2.434 42 F HA 0.205 nan 4.527 nan 0.000 0.367 42 F C -1.147 174.922 175.800 0.449 0.000 1.093 42 F CA -0.505 57.803 58.000 0.514 0.000 1.085 42 F CB 0.782 40.230 39.000 0.746 0.000 1.322 42 F HN 0.788 9.492 8.300 0.674 0.000 0.452 43 A N 2.985 125.985 122.820 0.300 0.000 2.594 43 A HA 0.127 nan 4.320 nan 0.000 0.287 43 A C -1.371 176.058 177.584 -0.258 0.000 1.227 43 A CA -0.320 51.767 52.037 0.084 0.000 0.952 43 A CB 0.257 19.348 19.000 0.151 0.000 1.161 43 A HN 0.426 8.673 8.150 0.161 0.000 0.524 44 H N -2.997 116.190 119.070 0.195 0.000 2.637 44 H HA 0.167 nan 4.556 nan 0.000 0.363 44 H C -1.582 173.738 175.328 -0.013 0.000 1.131 44 H CA -1.353 54.759 56.048 0.107 0.000 1.183 44 H CB 2.776 32.638 29.762 0.166 0.000 1.637 44 H HN -0.491 7.927 8.280 0.229 0.000 0.531 45 H N 3.616 122.670 119.070 -0.027 0.000 3.109 45 H HA -0.007 nan 4.556 nan 0.000 0.266 45 H C -0.702 174.676 175.328 0.082 0.000 1.334 45 H CA -0.672 55.262 56.048 -0.191 0.000 1.456 45 H CB -0.934 28.746 29.762 -0.136 0.000 1.587 45 H HN 0.373 8.785 8.280 0.220 0.000 0.500 46 N N 6.352 125.093 118.700 0.067 0.000 2.757 46 N HA 0.370 nan 4.740 nan 0.000 0.296 46 N C -0.934 174.694 175.510 0.197 0.000 1.874 46 N CA -2.729 50.407 53.050 0.144 0.000 0.885 46 N CB -0.194 38.450 38.487 0.262 0.000 1.242 46 N HN -0.381 8.137 8.380 0.229 0.000 0.488 47 P HA -0.147 nan 4.420 nan 0.000 0.218 47 P C 0.913 178.248 177.300 0.059 0.000 1.148 47 P CA 2.302 65.483 63.100 0.134 0.000 0.822 47 P CB -0.032 31.695 31.700 0.045 0.000 0.784 48 G N -4.537 104.289 108.800 0.043 0.000 2.484 48 G HA2 -0.140 nan 3.960 nan 0.000 0.218 48 G HA3 -0.140 nan 3.960 nan 0.000 0.218 48 G C 0.470 175.391 174.900 0.036 0.000 1.130 48 G CA 0.658 45.777 45.100 0.032 0.000 0.784 48 G HN 0.230 8.522 8.290 0.032 0.017 0.543 49 Q N -1.484 118.355 119.800 0.065 0.000 2.350 49 Q HA 0.163 nan 4.340 nan 0.000 0.225 49 Q C 1.481 177.519 176.000 0.063 0.000 0.878 49 Q CA 0.460 56.305 55.803 0.071 0.000 0.935 49 Q CB 1.181 29.984 28.738 0.107 0.000 1.099 49 Q HN -0.256 7.915 8.270 0.091 0.154 0.527 50 I N 0.852 121.459 120.570 0.061 0.000 2.286 50 I HA -0.447 nan 4.170 nan 0.000 0.248 50 I C 0.589 176.598 176.117 -0.181 0.000 1.115 50 I CA 2.775 64.069 61.300 -0.012 0.000 1.392 50 I CB 0.085 38.037 38.000 -0.079 0.000 1.065 50 I HN -0.306 7.951 8.210 0.079 0.000 0.418 51 T N 1.463 115.915 114.554 -0.170 0.000 2.720 51 T HA -0.345 nan 4.350 nan 0.000 0.268 51 T C 1.967 176.573 174.700 -0.157 0.000 1.037 51 T CA 5.708 67.691 62.100 -0.196 0.000 1.144 51 T CB -0.962 67.829 68.868 -0.128 0.000 0.864 51 T HN 0.362 8.529 8.240 -0.122 0.000 0.444 52 G N 1.179 109.931 108.800 -0.081 0.000 2.408 52 G HA2 -0.299 nan 3.960 nan 0.000 0.217 52 G HA3 -0.299 nan 3.960 nan 0.000 0.217 52 G C 1.010 175.894 174.900 -0.026 0.000 1.150 52 G CA 1.804 46.879 45.100 -0.043 0.000 0.776 52 G HN -0.404 7.850 8.290 -0.059 0.000 0.542 53 Q N 1.752 121.553 119.800 0.001 0.000 2.079 53 Q HA -0.312 nan 4.340 nan 0.000 0.200 53 Q C 2.703 178.721 176.000 0.030 0.000 0.974 53 Q CA 3.166 59.022 55.803 0.089 0.000 0.840 53 Q CB -0.094 28.799 28.738 0.258 0.000 0.898 53 Q HN -0.567 7.703 8.270 -0.001 0.000 0.430 54 V N 0.801 120.578 119.914 -0.228 0.000 2.307 54 V HA -0.459 nan 4.120 nan 0.000 0.245 54 V C 1.731 177.694 176.094 -0.219 0.000 1.045 54 V CA 4.539 66.584 62.300 -0.426 0.000 1.024 54 V CB -0.706 30.574 31.823 -0.905 0.000 0.651 54 V HN 0.011 8.025 8.190 -0.293 0.000 0.449 55 D N -0.939 119.355 120.400 -0.177 0.000 2.117 55 D HA -0.319 nan 4.640 nan 0.000 0.197 55 D C 1.793 178.053 176.300 -0.065 0.000 0.987 55 D CA 3.483 57.414 54.000 -0.116 0.000 0.829 55 D CB -0.147 40.594 40.800 -0.098 0.000 0.961 55 D HN -0.027 8.225 8.370 -0.196 0.000 0.460 56 A N -0.607 122.194 122.820 -0.031 0.000 1.902 56 A HA -0.243 nan 4.320 nan 0.000 0.217 56 A C 2.094 179.683 177.584 0.010 0.000 1.181 56 A CA 3.122 55.160 52.037 0.002 0.000 0.623 56 A CB -0.602 18.419 19.000 0.034 0.000 0.818 56 A HN -0.095 8.036 8.150 -0.031 0.000 0.443 57 L N -1.082 120.163 121.223 0.037 0.000 2.027 57 L HA -0.257 nan 4.340 nan 0.000 0.206 57 L C 1.924 178.749 176.870 -0.074 0.000 1.074 57 L CA 3.058 57.927 54.840 0.048 0.000 0.745 57 L CB -0.145 42.015 42.059 0.169 0.000 0.898 57 L HN -0.546 7.715 8.230 0.052 0.000 0.433 58 M N -1.897 117.658 119.600 -0.075 0.000 2.149 58 M HA -0.418 nan 4.480 nan 0.000 0.261 58 M C 2.757 178.983 176.300 -0.123 0.000 1.064 58 M CA 2.415 57.652 55.300 -0.104 0.000 1.102 58 M CB -1.581 30.964 32.600 -0.092 0.000 1.369 58 M HN 0.405 8.657 8.290 -0.063 0.000 0.408 59 S N 0.226 115.870 115.700 -0.094 0.000 2.387 59 S HA -0.231 nan 4.470 nan 0.000 0.226 59 S C 1.767 176.309 174.600 -0.097 0.000 1.026 59 S CA 3.984 62.137 58.200 -0.079 0.000 0.972 59 S CB -0.575 62.596 63.200 -0.049 0.000 0.814 59 S HN 0.213 8.469 8.310 -0.077 0.008 0.477 60 A N 0.866 123.617 122.820 -0.115 0.000 1.930 60 A HA -0.139 nan 4.320 nan 0.000 0.217 60 A C 1.640 179.048 177.584 -0.293 0.000 1.175 60 A CA 2.778 54.750 52.037 -0.109 0.000 0.627 60 A CB -0.843 18.154 19.000 -0.005 0.000 0.815 60 A HN -0.325 7.685 8.150 -0.097 0.081 0.443 61 A N -2.049 120.401 122.820 -0.617 0.000 1.898 61 A HA -0.313 nan 4.320 nan 0.000 0.216 61 A C 2.010 179.427 177.584 -0.279 0.000 1.181 61 A CA 2.825 54.368 52.037 -0.822 0.000 0.620 61 A CB -0.812 17.687 19.000 -0.836 0.000 0.819 61 A HN 0.138 7.970 8.150 -0.530 0.000 0.442 62 Q N -0.208 119.485 119.800 -0.178 0.000 2.084 62 Q HA -0.300 nan 4.340 nan 0.000 0.202 62 Q C 2.583 178.549 176.000 -0.057 0.000 0.978 62 Q CA 2.886 58.636 55.803 -0.088 0.000 0.844 62 Q CB -0.051 28.644 28.738 -0.071 0.000 0.898 62 Q HN -0.060 8.092 8.270 -0.196 0.000 0.426 63 A N -0.536 122.252 122.820 -0.054 0.000 2.019 63 A HA -0.173 nan 4.320 nan 0.000 0.219 63 A C 0.686 178.272 177.584 0.004 0.000 1.164 63 A CA 2.362 54.388 52.037 -0.019 0.000 0.644 63 A CB -0.650 18.346 19.000 -0.008 0.000 0.805 63 A HN 0.104 8.209 8.150 -0.076 0.000 0.449 64 A N -3.359 119.470 122.820 0.014 0.000 2.218 64 A HA 0.048 nan 4.320 nan 0.000 0.209 64 A C 0.010 177.619 177.584 0.041 0.000 1.168 64 A CA -0.343 51.731 52.037 0.062 0.000 0.804 64 A CB 0.308 19.408 19.000 0.167 0.000 0.834 64 A HN -0.443 7.570 8.150 -0.023 0.123 0.482 65 G N -1.986 106.820 108.800 0.009 0.000 2.272 65 G HA2 -0.383 nan 3.960 nan 0.000 0.280 65 G HA3 -0.383 nan 3.960 nan 0.000 0.280 65 G C -0.851 174.053 174.900 0.008 0.000 1.067 65 G CA 0.313 45.413 45.100 0.000 0.000 0.902 65 G HN -0.504 7.593 8.290 -0.009 0.187 0.500 66 K N -1.016 119.398 120.400 0.023 0.000 2.400 66 K HA 0.639 nan 4.320 nan 0.000 0.246 66 K C -1.110 175.521 176.600 0.052 0.000 0.995 66 K CA -2.180 54.144 56.287 0.062 0.000 0.840 66 K CB 3.465 36.093 32.500 0.213 0.000 1.293 66 K HN -0.538 7.711 8.250 -0.002 0.000 0.445 67 I N 2.580 123.205 120.570 0.092 0.000 2.330 67 I HA 0.400 nan 4.170 nan 0.000 0.289 67 I C -1.835 174.456 176.117 0.291 0.000 1.001 67 I CA -3.049 58.343 61.300 0.153 0.000 1.193 67 I CB 1.678 39.754 38.000 0.128 0.000 1.345 67 I HN 0.690 8.936 8.210 0.060 0.000 0.461 68 P HA 0.182 nan 4.420 nan 0.000 0.281 68 P C -1.695 175.784 177.300 0.298 0.000 1.249 68 P CA -0.869 62.420 63.100 0.316 0.000 0.810 68 P CB 0.735 32.580 31.700 0.241 0.000 1.008 69 I N 0.417 121.137 120.570 0.251 0.000 2.321 69 I HA 0.552 nan 4.170 nan 0.000 0.291 69 I C -0.848 175.409 176.117 0.234 0.000 0.998 69 I CA -0.772 60.645 61.300 0.194 0.000 1.227 69 I CB 0.950 38.978 38.000 0.047 0.000 1.368 69 I HN 0.039 8.404 8.210 0.259 0.000 0.466 70 L N 6.859 128.238 121.223 0.260 0.000 2.365 70 L HA 0.761 nan 4.340 nan 0.000 0.273 70 L C -1.629 175.370 176.870 0.215 0.000 1.000 70 L CA -1.175 53.873 54.840 0.346 0.000 0.819 70 L CB 2.515 44.838 42.059 0.439 0.000 1.284 70 L HN 0.590 8.976 8.230 0.260 0.000 0.418 71 V N 3.126 123.124 119.914 0.139 0.000 2.487 71 V HA 0.589 nan 4.120 nan 0.000 0.298 71 V C -1.212 174.966 176.094 0.140 0.000 1.028 71 V CA -1.285 60.918 62.300 -0.162 0.000 0.860 71 V CB 1.827 33.008 31.823 -1.069 0.000 0.991 71 V HN 0.703 9.083 8.190 0.317 0.000 0.427 72 V N 7.232 127.220 119.914 0.123 0.000 2.383 72 V HA 0.532 nan 4.120 nan 0.000 0.275 72 V C -1.708 174.588 176.094 0.336 0.000 1.036 72 V CA -0.924 61.521 62.300 0.241 0.000 0.889 72 V CB 0.338 32.176 31.823 0.025 0.000 0.985 72 V HN 0.586 8.798 8.190 0.037 0.000 0.459 73 Y N 9.485 129.928 120.300 0.240 0.000 2.497 73 Y HA 0.170 nan 4.550 nan 0.000 0.333 73 Y C -2.263 173.684 175.900 0.078 0.000 1.046 73 Y CA -0.609 57.591 58.100 0.167 0.000 1.160 73 Y CB 0.040 38.678 38.460 0.297 0.000 1.123 73 Y HN 0.473 9.079 8.280 0.544 0.000 0.638 74 N N 1.584 120.200 118.700 -0.140 0.000 2.110 74 N HA 0.130 nan 4.740 nan 0.000 0.230 74 N C -1.846 173.456 175.510 -0.346 0.000 1.353 74 N CA -0.120 52.746 53.050 -0.306 0.000 0.807 74 N CB 2.180 40.319 38.487 -0.581 0.000 1.244 74 N HN -0.161 8.649 8.380 0.039 -0.406 0.504 75 A N 1.756 124.246 122.820 -0.550 0.000 2.388 75 A HA 0.389 nan 4.320 nan 0.000 0.257 75 A C -2.693 174.534 177.584 -0.595 0.000 1.095 75 A CA -2.388 49.054 52.037 -0.992 0.000 0.791 75 A CB -0.667 17.742 19.000 -0.984 0.000 1.029 75 A HN -0.503 7.711 8.150 -0.431 -0.323 0.489 76 P HA 0.015 nan 4.420 nan 0.000 0.274 76 P C -0.973 176.123 177.300 -0.339 0.000 1.237 76 P CA -0.628 62.203 63.100 -0.449 0.000 0.793 76 P CB 0.363 31.710 31.700 -0.589 0.000 0.977 77 G N 0.982 109.655 108.800 -0.211 0.000 2.624 77 G HA2 -0.191 nan 3.960 nan 0.000 0.190 77 G HA3 -0.191 nan 3.960 nan 0.000 0.190 77 G C 0.892 175.715 174.900 -0.129 0.000 1.008 77 G CA 0.273 45.288 45.100 -0.142 0.000 0.731 77 G HN 0.552 8.735 8.290 -0.178 0.000 0.478 78 R N 0.665 121.084 120.500 -0.134 0.000 2.148 78 R HA -0.119 nan 4.340 nan 0.000 0.227 78 R C -0.827 175.428 176.300 -0.075 0.000 1.103 78 R CA 2.238 58.279 56.100 -0.098 0.000 0.983 78 R CB -0.224 30.023 30.300 -0.089 0.000 0.874 78 R HN 0.247 8.420 8.270 -0.161 0.000 0.451 79 D N -2.476 117.880 120.400 -0.074 0.000 2.491 79 D HA 0.185 nan 4.640 nan 0.000 0.228 79 D C -1.051 175.221 176.300 -0.046 0.000 1.183 79 D CA -0.919 53.048 54.000 -0.054 0.000 0.827 79 D CB -0.872 39.895 40.800 -0.054 0.000 0.989 79 D HN -0.353 7.945 8.370 -0.085 0.021 0.494 80 c N -0.356 118.209 118.600 -0.058 0.000 4.356 80 c HA -0.278 nan 4.570 nan 0.000 0.296 80 c C -0.102 173.967 174.090 -0.035 0.000 1.424 80 c CA 0.942 57.239 56.329 -0.052 0.000 2.000 80 c CB -2.477 40.009 42.510 -0.040 0.000 1.262 80 c HN -0.063 7.925 8.230 -0.072 0.199 0.789 81 G N -4.771 104.008 108.800 -0.034 0.000 2.141 81 G HA2 -0.289 nan 3.960 nan 0.000 0.231 81 G HA3 -0.289 nan 3.960 nan 0.000 0.231 81 G C -0.406 174.497 174.900 0.006 0.000 0.984 81 G CA 0.141 45.233 45.100 -0.014 0.000 0.660 81 G HN 0.233 8.466 8.290 -0.046 0.029 0.525 82 N N -0.084 118.619 118.700 0.004 0.000 2.380 82 N HA -0.048 nan 4.740 nan 0.000 0.255 82 N C -1.082 174.448 175.510 0.033 0.000 1.158 82 N CA -1.085 51.974 53.050 0.015 0.000 0.878 82 N CB 0.602 39.088 38.487 -0.002 0.000 1.138 82 N HN -0.129 8.244 8.380 -0.011 0.000 0.509 83 H N 0.930 119.960 119.070 -0.068 0.000 2.207 83 H HA -0.219 nan 4.556 nan 0.000 0.325 83 H C -0.965 174.324 175.328 -0.065 0.000 0.959 83 H CA 1.208 57.207 56.048 -0.082 0.000 1.085 83 H CB -1.576 28.137 29.762 -0.081 0.000 1.582 83 H HN 0.342 8.580 8.280 0.083 0.091 0.361 84 S N -1.076 114.519 115.700 -0.175 0.000 2.603 84 S HA 0.048 nan 4.470 nan 0.000 0.232 84 S C 0.709 175.207 174.600 -0.170 0.000 1.016 84 S CA -0.228 57.852 58.200 -0.200 0.000 0.976 84 S CB 1.027 64.165 63.200 -0.105 0.000 0.921 84 S HN 0.041 8.293 8.310 -0.086 0.006 0.516 85 S N 1.556 117.169 115.700 -0.146 0.000 2.461 85 S HA -0.101 nan 4.470 nan 0.000 0.228 85 S C 1.111 175.641 174.600 -0.117 0.000 1.005 85 S CA 1.263 59.395 58.200 -0.113 0.000 0.942 85 S CB 0.135 63.266 63.200 -0.114 0.000 0.776 85 S HN 0.032 8.269 8.310 -0.122 0.000 0.514 86 G N 1.553 110.264 108.800 -0.148 0.000 2.176 86 G HA2 -0.237 nan 3.960 nan 0.000 0.232 86 G HA3 -0.237 nan 3.960 nan 0.000 0.232 86 G C -0.186 174.681 174.900 -0.056 0.000 0.986 86 G CA -0.165 44.880 45.100 -0.091 0.000 0.643 86 G HN 0.108 8.225 8.290 -0.224 0.039 0.522 87 G N 0.558 109.304 108.800 -0.090 0.000 2.570 87 G HA2 0.224 nan 3.960 nan 0.000 0.276 87 G HA3 0.224 nan 3.960 nan 0.000 0.276 87 G C -0.158 174.685 174.900 -0.094 0.000 1.346 87 G CA -1.111 43.896 45.100 -0.155 0.000 1.034 87 G HN -0.781 7.377 8.290 -0.104 0.069 0.512 88 A N -0.149 122.515 122.820 -0.260 0.000 2.561 88 A HA -0.003 nan 4.320 nan 0.000 0.234 88 A C -0.147 177.140 177.584 -0.495 0.000 1.055 88 A CA -0.991 50.780 52.037 -0.444 0.000 0.756 88 A CB -0.250 18.534 19.000 -0.361 0.000 0.986 88 A HN 0.024 7.896 8.150 -0.287 0.106 0.505 89 P HA -0.096 nan 4.420 nan 0.000 0.223 89 P C -1.388 175.554 177.300 -0.596 0.000 1.151 89 P CA 1.268 63.869 63.100 -0.832 0.000 0.787 89 P CB 0.187 31.574 31.700 -0.522 0.000 0.788 90 S N -4.803 110.641 115.700 -0.427 0.000 2.638 90 S HA 0.146 nan 4.470 nan 0.000 0.274 90 S C -0.155 174.272 174.600 -0.289 0.000 1.157 90 S CA -1.740 56.282 58.200 -0.296 0.000 0.826 90 S CB 2.360 65.461 63.200 -0.166 0.000 1.139 90 S HN -0.831 7.183 8.310 -0.436 0.034 0.474 91 H N 2.359 121.358 119.070 -0.119 0.000 2.423 91 H HA -0.071 nan 4.556 nan 0.000 0.297 91 H C 2.062 177.364 175.328 -0.043 0.000 1.075 91 H CA 3.420 59.419 56.048 -0.083 0.000 1.342 91 H CB 0.010 29.709 29.762 -0.104 0.000 1.395 91 H HN 0.649 8.897 8.280 -0.053 0.000 0.530 92 S N -0.501 115.219 115.700 0.034 0.000 2.383 92 S HA -0.223 nan 4.470 nan 0.000 0.227 92 S C 1.619 176.235 174.600 0.026 0.000 1.026 92 S CA 2.702 60.901 58.200 -0.001 0.000 0.981 92 S CB -0.350 62.847 63.200 -0.006 0.000 0.818 92 S HN -0.040 8.283 8.310 0.022 0.000 0.472 93 A N 1.902 124.729 122.820 0.012 0.000 1.902 93 A HA -0.279 nan 4.320 nan 0.000 0.217 93 A C 1.605 179.298 177.584 0.181 0.000 1.181 93 A CA 2.740 54.815 52.037 0.064 0.000 0.623 93 A CB -0.871 18.050 19.000 -0.131 0.000 0.818 93 A HN -0.172 7.955 8.150 -0.037 0.000 0.443 94 Y N -0.471 119.813 120.300 -0.028 0.000 2.163 94 Y HA -0.430 nan 4.550 nan 0.000 0.288 94 Y C 1.770 177.793 175.900 0.205 0.000 1.136 94 Y CA 3.449 61.606 58.100 0.095 0.000 1.147 94 Y CB 0.115 38.547 38.460 -0.046 0.000 0.987 94 Y HN -0.532 7.801 8.280 0.087 0.000 0.509 95 R N -1.463 119.079 120.500 0.071 0.000 2.091 95 R HA -0.542 nan 4.340 nan 0.000 0.238 95 R C 2.594 178.917 176.300 0.040 0.000 1.136 95 R CA 4.047 60.089 56.100 -0.096 0.000 0.959 95 R CB -0.397 29.622 30.300 -0.468 0.000 0.856 95 R HN -0.119 8.228 8.270 0.128 0.000 0.437 96 S N 0.149 115.898 115.700 0.081 0.000 2.368 96 S HA -0.284 nan 4.470 nan 0.000 0.225 96 S C 1.480 176.160 174.600 0.133 0.000 1.030 96 S CA 3.941 62.209 58.200 0.112 0.000 0.999 96 S CB -0.477 62.801 63.200 0.130 0.000 0.844 96 S HN -0.034 8.322 8.310 0.078 0.000 0.459 97 W N 2.600 123.903 121.300 0.005 0.000 2.379 97 W HA -0.269 nan 4.660 nan 0.000 0.307 97 W C 1.464 177.942 176.519 -0.068 0.000 1.200 97 W CA 3.902 61.244 57.345 -0.005 0.000 1.297 97 W CB 0.229 29.740 29.460 0.086 0.000 1.140 97 W HN -0.321 7.982 8.180 0.351 0.087 0.507 98 I N -0.571 119.892 120.570 -0.178 0.000 2.493 98 I HA -0.519 nan 4.170 nan 0.000 0.254 98 I C 1.139 177.145 176.117 -0.184 0.000 1.160 98 I CA 2.427 63.501 61.300 -0.376 0.000 1.445 98 I CB -0.107 37.662 38.000 -0.385 0.000 1.086 98 I HN 0.464 8.622 8.210 -0.086 0.000 0.433 99 D N 0.381 120.752 120.400 -0.048 0.000 2.183 99 D HA -0.261 nan 4.640 nan 0.000 0.203 99 D C 2.763 179.019 176.300 -0.073 0.000 0.969 99 D CA 3.740 57.729 54.000 -0.018 0.000 0.842 99 D CB -0.590 40.244 40.800 0.056 0.000 0.957 99 D HN -0.106 8.188 8.370 0.009 0.081 0.484 100 E N 0.229 120.356 120.200 -0.122 0.000 2.107 100 E HA -0.247 nan 4.350 nan 0.000 0.191 100 E C 2.231 178.694 176.600 -0.229 0.000 0.982 100 E CA 2.478 58.785 56.400 -0.155 0.000 0.809 100 E CB 0.060 29.670 29.700 -0.150 0.000 0.756 100 E HN -0.545 7.744 8.360 -0.119 0.000 0.459 101 F N 0.482 120.103 119.950 -0.548 0.000 2.075 101 F HA -0.404 nan 4.527 nan 0.000 0.297 101 F C 1.572 177.147 175.800 -0.375 0.000 1.113 101 F CA 3.138 60.777 58.000 -0.602 0.000 1.218 101 F CB 0.164 38.624 39.000 -0.899 0.000 0.984 101 F HN 0.030 8.093 8.300 -0.396 0.000 0.472 102 A N -1.617 121.235 122.820 0.054 0.000 1.940 102 A HA -0.390 nan 4.320 nan 0.000 0.219 102 A C 2.015 179.561 177.584 -0.064 0.000 1.176 102 A CA 2.932 54.983 52.037 0.024 0.000 0.631 102 A CB -1.146 17.844 19.000 -0.016 0.000 0.814 102 A HN 0.275 8.428 8.150 0.004 0.000 0.446 103 A N -1.645 121.119 122.820 -0.094 0.000 2.070 103 A HA -0.167 nan 4.320 nan 0.000 0.220 103 A C 1.365 178.874 177.584 -0.126 0.000 1.159 103 A CA 2.175 54.154 52.037 -0.097 0.000 0.656 103 A CB -0.464 18.483 19.000 -0.088 0.000 0.800 103 A HN -0.230 7.771 8.150 -0.096 0.091 0.453 104 G N -3.583 105.100 108.800 -0.195 0.000 2.985 104 G HA2 0.014 nan 3.960 nan 0.000 0.209 104 G HA3 0.014 nan 3.960 nan 0.000 0.209 104 G C 0.265 175.052 174.900 -0.188 0.000 1.165 104 G CA 0.099 45.073 45.100 -0.210 0.000 0.776 104 G HN -0.346 7.663 8.290 -0.246 0.133 0.541 105 L N -0.700 120.429 121.223 -0.156 0.000 2.095 105 L HA -0.245 nan 4.340 nan 0.000 0.204 105 L C 0.338 177.165 176.870 -0.073 0.000 1.080 105 L CA 1.309 56.086 54.840 -0.105 0.000 0.759 105 L CB 0.214 42.241 42.059 -0.054 0.000 0.914 105 L HN -0.672 7.304 8.230 -0.143 0.168 0.439 106 K N -4.550 115.811 120.400 -0.065 0.000 3.148 106 K HA -0.458 nan 4.320 nan 0.000 0.267 106 K C -0.693 175.882 176.600 -0.041 0.000 0.996 106 K CA 0.666 56.922 56.287 -0.052 0.000 0.737 106 K CB -2.836 29.631 32.500 -0.055 0.000 1.308 106 K HN -0.037 8.171 8.250 -0.071 0.000 0.470 107 N N -6.207 112.471 118.700 -0.036 0.000 2.714 107 N HA -0.529 nan 4.740 nan 0.000 0.250 107 N C -1.243 174.253 175.510 -0.023 0.000 1.117 107 N CA 1.882 54.915 53.050 -0.029 0.000 0.719 107 N CB -0.869 37.600 38.487 -0.030 0.000 1.081 107 N HN 0.067 8.424 8.380 -0.038 0.000 0.557 108 R N -1.777 118.710 120.500 -0.022 0.000 2.500 108 R HA 0.369 nan 4.340 nan 0.000 0.277 108 R C -2.085 174.221 176.300 0.011 0.000 1.026 108 R CA -2.436 53.656 56.100 -0.014 0.000 1.058 108 R CB 0.605 30.889 30.300 -0.028 0.000 1.078 108 R HN -0.632 7.571 8.270 -0.029 0.050 0.509 109 P HA 0.006 nan 4.420 nan 0.000 0.271 109 P C -1.912 175.469 177.300 0.135 0.000 1.216 109 P CA -0.043 63.105 63.100 0.079 0.000 0.776 109 P CB 0.399 32.148 31.700 0.082 0.000 0.881 110 A N 0.521 123.467 122.820 0.210 0.000 2.605 110 A HA 0.245 nan 4.320 nan 0.000 0.294 110 A C -2.493 175.355 177.584 0.440 0.000 1.062 110 A CA 0.331 52.545 52.037 0.295 0.000 0.682 110 A CB 3.324 22.448 19.000 0.206 0.000 1.278 110 A HN -0.164 8.102 8.150 0.193 0.000 0.410 111 Y N -0.330 120.113 120.300 0.239 0.000 2.342 111 Y HA 0.683 nan 4.550 nan 0.000 0.338 111 Y C -1.627 174.424 175.900 0.252 0.000 0.965 111 Y CA -1.641 56.638 58.100 0.297 0.000 1.159 111 Y CB 1.725 40.353 38.460 0.281 0.000 1.157 111 Y HN 0.113 8.717 8.280 0.541 0.000 0.486 112 I N 4.581 125.357 120.570 0.343 0.000 2.406 112 I HA 0.509 nan 4.170 nan 0.000 0.290 112 I C -1.552 174.728 176.117 0.271 0.000 0.999 112 I CA -1.127 60.329 61.300 0.261 0.000 1.124 112 I CB 2.688 40.801 38.000 0.189 0.000 1.289 112 I HN 0.975 9.374 8.210 0.315 0.000 0.441 113 I N 7.644 128.325 120.570 0.185 0.000 2.312 113 I HA 0.416 nan 4.170 nan 0.000 0.290 113 I C -1.386 174.795 176.117 0.106 0.000 1.008 113 I CA -2.494 58.893 61.300 0.145 0.000 1.226 113 I CB -0.789 37.213 38.000 0.004 0.000 1.371 113 I HN 0.679 8.973 8.210 0.140 0.000 0.468 114 V N 8.599 128.615 119.914 0.169 0.000 2.364 114 V HA 0.169 nan 4.120 nan 0.000 0.272 114 V C -0.429 175.709 176.094 0.074 0.000 1.036 114 V CA -1.040 61.332 62.300 0.119 0.000 0.880 114 V CB -0.447 31.466 31.823 0.149 0.000 0.991 114 V HN 0.884 9.224 8.190 0.250 0.000 0.460 115 E N 4.168 124.422 120.200 0.091 0.000 2.393 115 E HA -0.335 nan 4.350 nan 0.000 0.169 115 E C -2.362 174.329 176.600 0.152 0.000 1.591 115 E CA -0.080 56.388 56.400 0.113 0.000 0.661 115 E CB -1.775 27.910 29.700 -0.024 0.000 1.097 115 E HN 0.088 8.517 8.360 0.114 0.000 0.356 116 P HA -0.306 nan 4.420 nan 0.000 0.258 116 P C -0.446 177.022 177.300 0.281 0.000 1.172 116 P CA 1.273 64.511 63.100 0.229 0.000 0.762 116 P CB -0.252 31.556 31.700 0.180 0.000 0.764 117 D N 0.902 121.426 120.400 0.206 0.000 3.079 117 D HA -0.509 nan 4.640 nan 0.000 0.214 117 D C 0.798 177.143 176.300 0.075 0.000 1.145 117 D CA 2.199 56.310 54.000 0.185 0.000 0.958 117 D CB -1.471 39.495 40.800 0.276 0.000 1.117 117 D HN 0.241 9.033 8.370 0.182 -0.312 0.416 118 L N 0.065 121.299 121.223 0.019 0.000 2.005 118 L HA -0.247 nan 4.340 nan 0.000 0.207 118 L C 0.606 177.380 176.870 -0.161 0.000 1.072 118 L CA 3.907 58.697 54.840 -0.082 0.000 0.744 118 L CB -0.085 41.897 42.059 -0.129 0.000 0.895 118 L HN -0.280 7.917 8.230 0.053 0.065 0.433 119 I N -2.612 117.854 120.570 -0.172 0.000 2.226 119 I HA -0.509 nan 4.170 nan 0.000 0.245 119 I C 1.756 177.631 176.117 -0.404 0.000 1.100 119 I CA 2.656 63.788 61.300 -0.281 0.000 1.374 119 I CB -1.244 36.676 38.000 -0.135 0.000 1.057 119 I HN 0.171 8.310 8.210 -0.118 0.000 0.413 120 S N -1.494 114.037 115.700 -0.282 0.000 2.419 120 S HA -0.244 nan 4.470 nan 0.000 0.233 120 S C 2.174 176.621 174.600 -0.255 0.000 1.016 120 S CA 3.948 61.894 58.200 -0.423 0.000 0.974 120 S CB -0.305 62.479 63.200 -0.694 0.000 0.786 120 S HN -0.183 8.028 8.310 -0.165 0.000 0.492 121 L N 0.620 121.772 121.223 -0.118 0.000 2.298 121 L HA -0.032 nan 4.340 nan 0.000 0.209 121 L C 1.270 178.058 176.870 -0.137 0.000 1.084 121 L CA 2.243 57.073 54.840 -0.017 0.000 0.816 121 L CB 0.054 42.130 42.059 0.028 0.000 0.967 121 L HN -0.237 7.903 8.230 -0.119 0.019 0.460 122 M N -1.607 117.835 119.600 -0.264 0.000 2.629 122 M HA -0.292 nan 4.480 nan 0.000 0.257 122 M C 1.960 178.051 176.300 -0.349 0.000 1.071 122 M CA 3.176 58.300 55.300 -0.293 0.000 1.077 122 M CB -0.943 31.448 32.600 -0.347 0.000 1.423 122 M HN -0.067 8.050 8.290 -0.287 0.000 0.508 123 S N 2.774 118.212 115.700 -0.437 0.000 2.419 123 S HA -0.235 nan 4.470 nan 0.000 0.235 123 S C 1.531 176.080 174.600 -0.086 0.000 1.019 123 S CA 2.797 60.803 58.200 -0.325 0.000 0.982 123 S CB -0.902 62.133 63.200 -0.275 0.000 0.789 123 S HN 0.111 8.072 8.310 -0.487 0.057 0.490 124 S N 0.068 115.741 115.700 -0.046 0.000 2.607 124 S HA -0.051 nan 4.470 nan 0.000 0.224 124 S C -0.133 174.452 174.600 -0.025 0.000 0.969 124 S CA 1.226 59.426 58.200 0.000 0.000 0.927 124 S CB 0.549 63.761 63.200 0.022 0.000 0.772 124 S HN -0.437 7.821 8.310 -0.059 0.016 0.533 125 c N 0.558 119.119 118.600 -0.065 0.000 2.358 125 c HA 0.197 nan 4.570 nan 0.000 0.354 125 c C -0.379 173.684 174.090 -0.044 0.000 1.183 125 c CA -1.240 55.054 56.329 -0.058 0.000 2.150 125 c CB 1.722 44.178 42.510 -0.092 0.000 2.361 125 c HN -0.306 7.680 8.230 -0.104 0.182 0.535 126 M N 0.445 120.032 119.600 -0.021 0.000 2.252 126 M HA -0.066 nan 4.480 nan 0.000 0.329 126 M C 0.809 177.104 176.300 -0.008 0.000 1.101 126 M CA 0.364 55.664 55.300 0.000 0.000 1.117 126 M CB 0.370 32.984 32.600 0.023 0.000 1.563 126 M HN -0.201 8.078 8.290 -0.017 0.000 0.445 127 Q N 2.399 122.204 119.800 0.010 0.000 2.197 127 Q HA -0.315 nan 4.340 nan 0.000 0.207 127 Q C 1.795 177.806 176.000 0.018 0.000 0.984 127 Q CA 3.186 58.992 55.803 0.006 0.000 0.869 127 Q CB -1.172 27.582 28.738 0.027 0.000 0.906 127 Q HN 0.613 8.894 8.270 0.018 0.000 0.426 128 H N -2.676 116.369 119.070 -0.041 0.000 2.387 128 H HA -0.240 nan 4.556 nan 0.000 0.299 128 H C 2.249 177.535 175.328 -0.070 0.000 1.090 128 H CA 3.096 59.114 56.048 -0.050 0.000 1.332 128 H CB 0.156 29.895 29.762 -0.039 0.000 1.386 128 H HN 0.155 8.504 8.280 0.135 0.011 0.516 129 V N -0.257 119.519 119.914 -0.230 0.000 2.453 129 V HA -0.396 nan 4.120 nan 0.000 0.247 129 V C 1.936 177.880 176.094 -0.250 0.000 1.048 129 V CA 3.699 65.835 62.300 -0.274 0.000 1.049 129 V CB -0.659 31.081 31.823 -0.138 0.000 0.672 129 V HN -0.085 8.056 8.190 -0.081 0.000 0.457 130 Q N -1.012 118.670 119.800 -0.197 0.000 2.096 130 Q HA -0.469 nan 4.340 nan 0.000 0.204 130 Q C 2.347 178.228 176.000 -0.198 0.000 0.982 130 Q CA 3.571 59.246 55.803 -0.213 0.000 0.850 130 Q CB -0.420 28.209 28.738 -0.182 0.000 0.901 130 Q HN -0.452 7.728 8.270 -0.151 0.000 0.422 131 Q N -1.278 118.423 119.800 -0.166 0.000 2.124 131 Q HA -0.279 nan 4.340 nan 0.000 0.202 131 Q C 2.747 178.620 176.000 -0.213 0.000 0.977 131 Q CA 2.667 58.387 55.803 -0.138 0.000 0.850 131 Q CB -0.543 28.152 28.738 -0.071 0.000 0.901 131 Q HN -0.063 8.119 8.270 -0.146 0.000 0.429 132 E N -0.088 119.901 120.200 -0.351 0.000 2.106 132 E HA -0.245 nan 4.350 nan 0.000 0.192 132 E C 2.455 178.788 176.600 -0.445 0.000 0.984 132 E CA 2.553 58.643 56.400 -0.516 0.000 0.806 132 E CB -0.220 29.013 29.700 -0.779 0.000 0.750 132 E HN -0.610 7.431 8.360 -0.393 0.083 0.458 133 V N 1.053 120.796 119.914 -0.285 0.000 2.307 133 V HA -0.364 nan 4.120 nan 0.000 0.245 133 V C 2.013 178.004 176.094 -0.172 0.000 1.045 133 V CA 4.774 66.961 62.300 -0.188 0.000 1.024 133 V CB -0.652 31.049 31.823 -0.204 0.000 0.651 133 V HN 0.028 7.951 8.190 -0.281 0.098 0.449 134 L N -2.382 118.745 121.223 -0.160 0.000 2.046 134 L HA -0.532 nan 4.340 nan 0.000 0.208 134 L C 2.137 178.974 176.870 -0.054 0.000 1.077 134 L CA 3.681 58.463 54.840 -0.096 0.000 0.747 134 L CB -0.732 41.291 42.059 -0.059 0.000 0.896 134 L HN -0.127 7.995 8.230 -0.179 0.000 0.432 135 E N -1.273 118.885 120.200 -0.070 0.000 2.077 135 E HA -0.389 nan 4.350 nan 0.000 0.193 135 E C 2.526 179.143 176.600 0.029 0.000 0.989 135 E CA 3.614 60.001 56.400 -0.022 0.000 0.800 135 E CB -0.179 29.479 29.700 -0.071 0.000 0.746 135 E HN -0.333 7.959 8.360 -0.113 0.000 0.452 136 T N 2.783 117.325 114.554 -0.020 0.000 2.788 136 T HA -0.221 nan 4.350 nan 0.000 0.268 136 T C 2.372 177.133 174.700 0.101 0.000 1.044 136 T CA 4.719 66.871 62.100 0.088 0.000 1.139 136 T CB -0.522 68.383 68.868 0.061 0.000 0.867 136 T HN -0.245 7.844 8.240 -0.106 0.088 0.454 137 M N 0.682 120.243 119.600 -0.064 0.000 2.099 137 M HA -0.264 nan 4.480 nan 0.000 0.262 137 M C 1.705 177.965 176.300 -0.068 0.000 1.067 137 M CA 2.192 57.337 55.300 -0.259 0.000 1.124 137 M CB -1.315 30.968 32.600 -0.527 0.000 1.353 137 M HN -0.019 8.212 8.290 -0.099 0.000 0.410 138 A N -0.386 122.488 122.820 0.090 0.000 1.892 138 A HA -0.350 nan 4.320 nan 0.000 0.218 138 A C 1.781 179.478 177.584 0.188 0.000 1.188 138 A CA 3.256 55.415 52.037 0.203 0.000 0.631 138 A CB -1.120 17.970 19.000 0.149 0.000 0.822 138 A HN -0.067 8.111 8.150 0.046 0.000 0.447 139 Y N -0.294 120.056 120.300 0.083 0.000 2.128 139 Y HA -0.553 nan 4.550 nan 0.000 0.284 139 Y C 1.596 177.549 175.900 0.089 0.000 1.154 139 Y CA 3.942 62.091 58.100 0.081 0.000 1.149 139 Y CB 0.028 38.540 38.460 0.087 0.000 0.976 139 Y HN -0.072 8.375 8.280 0.280 0.000 0.505 140 A N -2.328 120.667 122.820 0.291 0.000 1.902 140 A HA -0.414 nan 4.320 nan 0.000 0.217 140 A C 2.105 179.755 177.584 0.111 0.000 1.181 140 A CA 3.224 55.379 52.037 0.197 0.000 0.623 140 A CB -0.935 18.212 19.000 0.245 0.000 0.818 140 A HN 0.156 8.501 8.150 0.324 0.000 0.443 141 G N -2.085 106.846 108.800 0.218 0.000 2.421 141 G HA2 -0.392 nan 3.960 nan 0.000 0.216 141 G HA3 -0.392 nan 3.960 nan 0.000 0.216 141 G C 1.392 176.336 174.900 0.073 0.000 1.171 141 G CA 1.976 47.248 45.100 0.286 0.000 0.775 141 G HN 0.243 8.679 8.290 0.243 0.000 0.543 142 K N 1.786 122.188 120.400 0.004 0.000 2.148 142 K HA -0.264 nan 4.320 nan 0.000 0.204 142 K C 2.278 178.789 176.600 -0.149 0.000 1.050 142 K CA 2.942 59.177 56.287 -0.086 0.000 0.942 142 K CB -0.019 32.407 32.500 -0.123 0.000 0.724 142 K HN -0.214 8.062 8.250 0.043 0.000 0.446 143 A N 0.181 122.871 122.820 -0.216 0.000 1.898 143 A HA -0.173 nan 4.320 nan 0.000 0.216 143 A C 2.192 179.717 177.584 -0.099 0.000 1.181 143 A CA 2.987 54.899 52.037 -0.208 0.000 0.620 143 A CB -0.787 18.082 19.000 -0.217 0.000 0.819 143 A HN -0.108 7.910 8.150 -0.220 0.000 0.442 144 L N -2.096 119.092 121.223 -0.059 0.000 2.017 144 L HA -0.500 nan 4.340 nan 0.000 0.208 144 L C 2.297 179.153 176.870 -0.024 0.000 1.073 144 L CA 3.035 57.863 54.840 -0.019 0.000 0.745 144 L CB -0.328 41.732 42.059 0.002 0.000 0.894 144 L HN -0.047 8.152 8.230 -0.052 0.000 0.432 145 K N -1.548 118.829 120.400 -0.039 0.000 2.063 145 K HA -0.361 nan 4.320 nan 0.000 0.208 145 K C 1.816 178.384 176.600 -0.054 0.000 1.048 145 K CA 3.116 59.372 56.287 -0.052 0.000 0.928 145 K CB -0.158 32.305 32.500 -0.063 0.000 0.713 145 K HN -0.302 7.927 8.250 -0.035 0.000 0.442 146 A N -3.060 119.722 122.820 -0.063 0.000 1.969 146 A HA -0.016 nan 4.320 nan 0.000 0.218 146 A C 1.618 179.172 177.584 -0.050 0.000 1.169 146 A CA 1.983 53.984 52.037 -0.061 0.000 0.635 146 A CB -0.062 18.892 19.000 -0.077 0.000 0.810 146 A HN -0.414 7.692 8.150 -0.074 0.000 0.445 147 G N -3.564 105.209 108.800 -0.044 0.000 2.421 147 G HA2 -0.172 nan 3.960 nan 0.000 0.217 147 G HA3 -0.172 nan 3.960 nan 0.000 0.217 147 G C -1.084 173.797 174.900 -0.032 0.000 1.143 147 G CA 0.240 45.318 45.100 -0.037 0.000 0.784 147 G HN -0.389 7.779 8.290 -0.046 0.094 0.541 148 S N -1.003 114.680 115.700 -0.028 0.000 2.689 148 S HA 0.379 nan 4.470 nan 0.000 0.274 148 S C -0.326 174.252 174.600 -0.037 0.000 1.176 148 S CA -1.921 56.263 58.200 -0.027 0.000 1.014 148 S CB 1.258 64.450 63.200 -0.013 0.000 1.071 148 S HN -0.287 7.920 8.310 -0.029 0.087 0.478 149 S N 7.575 123.249 115.700 -0.042 0.000 2.522 149 S HA -0.060 nan 4.470 nan 0.000 0.227 149 S C 1.009 175.573 174.600 -0.060 0.000 0.986 149 S CA 2.512 60.680 58.200 -0.053 0.000 0.929 149 S CB -0.221 62.949 63.200 -0.049 0.000 0.769 149 S HN 0.650 8.937 8.310 -0.038 0.000 0.529 150 Q N -0.429 119.344 119.800 -0.044 0.000 2.392 150 Q HA 0.011 nan 4.340 nan 0.000 0.203 150 Q C -0.680 175.299 176.000 -0.034 0.000 0.917 150 Q CA -0.803 54.977 55.803 -0.038 0.000 0.939 150 Q CB 0.036 28.764 28.738 -0.017 0.000 1.063 150 Q HN -0.457 7.739 8.270 -0.034 0.053 0.516 151 A N -0.129 122.670 122.820 -0.035 0.000 2.322 151 A HA 0.260 nan 4.320 nan 0.000 0.269 151 A C -0.650 176.859 177.584 -0.125 0.000 1.094 151 A CA -0.686 51.338 52.037 -0.023 0.000 0.807 151 A CB 0.778 19.787 19.000 0.014 0.000 1.047 151 A HN -0.790 7.182 8.150 -0.040 0.155 0.487 152 R N 0.722 121.112 120.500 -0.184 0.000 2.310 152 R HA 0.340 nan 4.340 nan 0.000 0.324 152 R C -1.626 174.471 176.300 -0.339 0.000 0.955 152 R CA -1.341 54.519 56.100 -0.400 0.000 0.830 152 R CB 1.943 31.853 30.300 -0.649 0.000 1.154 152 R HN 0.414 8.633 8.270 -0.085 0.000 0.458 153 I N 3.967 124.312 120.570 -0.375 0.000 2.377 153 I HA 0.506 nan 4.170 nan 0.000 0.293 153 I C -1.454 174.447 176.117 -0.360 0.000 0.987 153 I CA -0.693 60.487 61.300 -0.200 0.000 1.185 153 I CB 2.181 40.133 38.000 -0.080 0.000 1.341 153 I HN 0.568 8.556 8.210 -0.369 0.000 0.455 154 Y N 4.887 125.235 120.300 0.080 0.000 2.338 154 Y HA 0.346 nan 4.550 nan 0.000 0.333 154 Y C -0.837 175.212 175.900 0.249 0.000 0.968 154 Y CA -2.328 55.819 58.100 0.080 0.000 1.123 154 Y CB 2.200 40.704 38.460 0.073 0.000 1.165 154 Y HN 0.746 9.201 8.280 0.291 0.000 0.452 155 F N 2.812 122.845 119.950 0.138 0.000 2.467 155 F HA 0.102 nan 4.527 nan 0.000 0.362 155 F C 0.215 176.088 175.800 0.123 0.000 1.090 155 F CA -2.140 55.922 58.000 0.105 0.000 1.202 155 F CB -0.088 38.953 39.000 0.068 0.000 1.113 155 F HN 0.500 8.929 8.300 0.215 0.000 0.541 156 D N 4.410 124.966 120.400 0.260 0.000 2.425 156 D HA -0.037 nan 4.640 nan 0.000 0.247 156 D C -0.944 175.469 176.300 0.188 0.000 1.147 156 D CA 0.919 55.040 54.000 0.201 0.000 0.879 156 D CB 1.277 42.170 40.800 0.154 0.000 1.179 156 D HN -0.023 8.468 8.370 0.203 0.000 0.456 157 A N 5.333 128.282 122.820 0.214 0.000 2.676 157 A HA 0.439 nan 4.320 nan 0.000 0.297 157 A C -0.653 177.095 177.584 0.274 0.000 1.132 157 A CA -1.451 50.719 52.037 0.222 0.000 0.972 157 A CB 0.276 19.403 19.000 0.211 0.000 1.197 157 A HN 0.671 8.959 8.150 0.230 0.000 0.524 158 G N -0.992 107.938 108.800 0.217 0.000 2.550 158 G HA2 -0.436 nan 3.960 nan 0.000 0.277 158 G HA3 -0.436 nan 3.960 nan 0.000 0.277 158 G C -2.768 172.327 174.900 0.325 0.000 1.190 158 G CA 0.714 45.936 45.100 0.204 0.000 0.971 158 G HN -0.002 8.711 8.290 0.202 -0.302 0.559 159 H N -1.920 117.267 119.070 0.196 0.000 2.932 159 H HA 0.372 nan 4.556 nan 0.000 0.307 159 H C -1.761 173.203 175.328 -0.607 0.000 1.391 159 H CA -2.046 53.968 56.048 -0.055 0.000 1.130 159 H CB 2.515 32.345 29.762 0.113 0.000 1.836 159 H HN -0.242 7.938 8.280 -0.167 0.000 0.522 160 S N -0.504 115.038 115.700 -0.263 0.000 2.596 160 S HA -0.107 nan 4.470 nan 0.000 0.260 160 S C 0.488 175.125 174.600 0.061 0.000 1.336 160 S CA 0.320 58.368 58.200 -0.254 0.000 0.993 160 S CB 0.620 63.847 63.200 0.047 0.000 0.923 160 S HN 0.218 9.039 8.310 0.037 -0.488 0.567 161 A N -0.019 122.831 122.820 0.050 0.000 2.745 161 A HA -0.286 nan 4.320 nan 0.000 0.296 161 A C -1.455 176.202 177.584 0.122 0.000 1.500 161 A CA 1.825 53.918 52.037 0.094 0.000 0.766 161 A CB -1.332 17.726 19.000 0.097 0.000 1.030 161 A HN 0.610 8.779 8.150 0.032 0.000 0.489 162 W N -1.583 119.613 121.300 -0.175 0.000 4.482 162 W HA 0.274 nan 4.660 nan 0.000 0.563 162 W C -1.301 175.060 176.519 -0.263 0.000 3.471 162 W CA -0.093 57.070 57.345 -0.304 0.000 1.136 162 W CB 0.510 29.627 29.460 -0.572 0.000 2.117 162 W HN -0.533 7.679 8.180 0.054 0.000 0.349 163 H N 0.358 119.437 119.070 0.015 0.000 2.551 163 H HA 0.120 nan 4.556 nan 0.000 0.358 163 H C -0.040 175.332 175.328 0.074 0.000 1.151 163 H CA -0.058 55.977 56.048 -0.020 0.000 1.374 163 H CB 1.004 30.702 29.762 -0.108 0.000 1.473 163 H HN 0.053 8.213 8.280 -0.200 0.000 0.574 164 S N 1.346 117.154 115.700 0.180 0.000 2.546 164 S HA 0.025 nan 4.470 nan 0.000 0.290 164 S C 0.017 174.678 174.600 0.103 0.000 1.290 164 S CA -1.786 56.478 58.200 0.106 0.000 1.069 164 S CB 0.915 64.124 63.200 0.014 0.000 0.846 164 S HN 0.134 8.553 8.310 0.182 0.000 0.495 165 P HA -0.195 nan 4.420 nan 0.000 0.218 165 P C 0.092 177.345 177.300 -0.077 0.000 1.148 165 P CA 2.242 65.363 63.100 0.036 0.000 0.822 165 P CB -0.046 31.660 31.700 0.010 0.000 0.784 166 A N -4.342 118.424 122.820 -0.089 0.000 1.968 166 A HA -0.179 nan 4.320 nan 0.000 0.217 166 A C 2.048 179.487 177.584 -0.243 0.000 1.169 166 A CA 2.907 54.864 52.037 -0.133 0.000 0.638 166 A CB -0.853 18.085 19.000 -0.102 0.000 0.812 166 A HN -0.382 7.713 8.150 -0.051 0.024 0.446 167 Q N -0.575 119.030 119.800 -0.324 0.000 2.079 167 Q HA -0.236 nan 4.340 nan 0.000 0.200 167 Q C 2.022 177.454 176.000 -0.946 0.000 0.974 167 Q CA 2.361 57.762 55.803 -0.671 0.000 0.840 167 Q CB -0.457 27.881 28.738 -0.666 0.000 0.898 167 Q HN -0.591 7.530 8.270 -0.223 0.015 0.430 168 M N -0.134 119.165 119.600 -0.501 0.000 2.132 168 M HA -0.314 nan 4.480 nan 0.000 0.263 168 M C 1.568 177.799 176.300 -0.116 0.000 1.065 168 M CA 1.647 56.831 55.300 -0.192 0.000 1.122 168 M CB -0.650 31.974 32.600 0.041 0.000 1.365 168 M HN -0.291 7.815 8.290 -0.307 0.000 0.411 169 A N -1.426 121.303 122.820 -0.151 0.000 1.892 169 A HA -0.405 nan 4.320 nan 0.000 0.218 169 A C 1.929 179.451 177.584 -0.103 0.000 1.188 169 A CA 3.640 55.614 52.037 -0.104 0.000 0.631 169 A CB -1.061 17.872 19.000 -0.112 0.000 0.822 169 A HN 0.397 8.446 8.150 -0.168 0.000 0.447 170 S N -1.025 114.552 115.700 -0.205 0.000 2.383 170 S HA -0.188 nan 4.470 nan 0.000 0.227 170 S C 2.238 176.812 174.600 -0.044 0.000 1.026 170 S CA 3.347 61.452 58.200 -0.157 0.000 0.981 170 S CB -0.305 62.755 63.200 -0.233 0.000 0.818 170 S HN -0.303 7.835 8.310 -0.286 0.000 0.472 171 W N 1.632 122.904 121.300 -0.047 0.000 2.358 171 W HA -0.126 nan 4.660 nan 0.000 0.303 171 W C 2.421 178.935 176.519 -0.008 0.000 1.208 171 W CA 2.863 60.179 57.345 -0.049 0.000 1.274 171 W CB -0.607 28.798 29.460 -0.092 0.000 1.138 171 W HN -0.379 7.587 8.180 -0.357 0.000 0.515 172 L N -1.725 119.639 121.223 0.235 0.000 2.093 172 L HA -0.503 nan 4.340 nan 0.000 0.208 172 L C 2.293 179.251 176.870 0.148 0.000 1.085 172 L CA 3.305 58.269 54.840 0.206 0.000 0.755 172 L CB -0.615 41.541 42.059 0.162 0.000 0.904 172 L HN 0.113 8.456 8.230 0.188 0.000 0.435 173 Q N -1.221 118.629 119.800 0.083 0.000 2.124 173 Q HA -0.365 nan 4.340 nan 0.000 0.202 173 Q C 3.291 179.334 176.000 0.072 0.000 0.977 173 Q CA 3.321 59.155 55.803 0.052 0.000 0.850 173 Q CB -0.276 28.471 28.738 0.015 0.000 0.901 173 Q HN 0.100 8.407 8.270 0.061 0.000 0.429 174 Q N -0.311 119.547 119.800 0.096 0.000 2.297 174 Q HA -0.212 nan 4.340 nan 0.000 0.204 174 Q C 1.157 177.215 176.000 0.097 0.000 0.962 174 Q CA 2.187 58.046 55.803 0.093 0.000 0.879 174 Q CB -0.035 28.772 28.738 0.115 0.000 0.947 174 Q HN -0.191 8.070 8.270 0.111 0.077 0.462 175 A N -2.641 120.261 122.820 0.137 0.000 2.302 175 A HA 0.094 nan 4.320 nan 0.000 0.219 175 A C -1.319 176.399 177.584 0.224 0.000 1.243 175 A CA -0.888 51.249 52.037 0.167 0.000 0.856 175 A CB -0.094 19.024 19.000 0.197 0.000 0.893 175 A HN -0.511 7.614 8.150 0.160 0.122 0.491 176 D N -2.651 117.832 120.400 0.139 0.000 2.689 176 D HA -0.344 nan 4.640 nan 0.000 0.237 176 D C 0.674 177.011 176.300 0.060 0.000 1.148 176 D CA 0.629 54.681 54.000 0.088 0.000 0.656 176 D CB -1.044 39.803 40.800 0.078 0.000 1.050 176 D HN -0.319 7.904 8.370 0.113 0.215 0.426 177 I N -1.208 119.385 120.570 0.039 0.000 2.248 177 I HA -0.499 nan 4.170 nan 0.000 0.248 177 I C 0.001 175.996 176.117 -0.204 0.000 1.107 177 I CA 3.827 65.023 61.300 -0.173 0.000 1.373 177 I CB 0.057 37.975 38.000 -0.137 0.000 1.055 177 I HN -0.350 7.918 8.210 0.097 0.000 0.418 178 S N -1.726 113.908 115.700 -0.110 0.000 2.419 178 S HA -0.301 nan 4.470 nan 0.000 0.235 178 S C 0.590 175.134 174.600 -0.094 0.000 1.019 178 S CA 2.524 60.664 58.200 -0.100 0.000 0.982 178 S CB -0.287 62.876 63.200 -0.061 0.000 0.789 178 S HN 0.204 8.473 8.310 -0.068 0.000 0.490 179 N N -1.609 117.045 118.700 -0.077 0.000 2.184 179 N HA 0.272 nan 4.740 nan 0.000 0.206 179 N C -0.665 174.803 175.510 -0.070 0.000 1.151 179 N CA 0.954 53.968 53.050 -0.061 0.000 0.878 179 N CB 1.271 39.740 38.487 -0.031 0.000 1.014 179 N HN -0.363 7.823 8.380 -0.068 0.153 0.512 180 S N -0.268 115.366 115.700 -0.111 0.000 2.666 180 S HA 0.150 nan 4.470 nan 0.000 0.239 180 S C -1.737 172.716 174.600 -0.246 0.000 1.031 180 S CA 0.008 58.159 58.200 -0.081 0.000 1.015 180 S CB 1.840 65.107 63.200 0.113 0.000 0.981 180 S HN -0.488 7.602 8.310 -0.158 0.125 0.547 181 A N -1.237 121.355 122.820 -0.379 0.000 2.566 181 A HA 0.330 nan 4.320 nan 0.000 0.290 181 A C -2.148 175.235 177.584 -0.335 0.000 1.071 181 A CA 0.371 52.122 52.037 -0.476 0.000 0.658 181 A CB 1.806 20.184 19.000 -1.037 0.000 1.285 181 A HN -0.640 7.327 8.150 -0.305 0.000 0.427 182 H N -0.409 118.378 119.070 -0.471 0.000 2.592 182 H HA 0.359 nan 4.556 nan 0.000 0.265 182 H C -0.617 174.498 175.328 -0.356 0.000 0.955 182 H CA -0.962 54.827 56.048 -0.431 0.000 1.175 182 H CB 1.921 31.343 29.762 -0.566 0.000 1.433 182 H HN 0.620 8.553 8.280 -0.395 0.110 0.537 183 G N -3.593 104.941 108.800 -0.443 0.000 2.455 183 G HA2 0.149 nan 3.960 nan 0.000 0.223 183 G HA3 0.149 nan 3.960 nan 0.000 0.223 183 G C -3.299 171.607 174.900 0.009 0.000 1.226 183 G CA 0.412 45.381 45.100 -0.217 0.000 0.948 183 G HN -0.748 7.276 8.290 -0.443 0.000 0.478 184 I N -4.879 115.803 120.570 0.187 0.000 2.892 184 I HA 1.029 nan 4.170 nan 0.000 0.306 184 I C -2.671 173.581 176.117 0.226 0.000 1.078 184 I CA -3.035 58.392 61.300 0.213 0.000 1.032 184 I CB 3.897 41.967 38.000 0.116 0.000 1.229 184 I HN 0.428 8.756 8.210 0.197 0.000 0.435 185 A N 0.159 123.101 122.820 0.204 0.000 2.342 185 A HA 0.873 nan 4.320 nan 0.000 0.323 185 A C -2.145 175.551 177.584 0.186 0.000 1.125 185 A CA -1.746 50.372 52.037 0.134 0.000 0.785 185 A CB 2.567 21.644 19.000 0.129 0.000 1.221 185 A HN 0.346 8.637 8.150 0.234 0.000 0.463 186 T N -0.766 113.907 114.554 0.198 0.000 2.901 186 T HA 0.709 nan 4.350 nan 0.000 0.293 186 T C -0.401 174.442 174.700 0.238 0.000 1.084 186 T CA -2.431 59.839 62.100 0.284 0.000 1.008 186 T CB 3.397 72.504 68.868 0.398 0.000 1.170 186 T HN 0.232 8.569 8.240 0.161 0.000 0.509 187 N N -0.621 118.243 118.700 0.274 0.000 2.828 187 N HA -0.422 nan 4.740 nan 0.000 0.248 187 N C -0.700 174.873 175.510 0.105 0.000 1.044 187 N CA 1.468 54.622 53.050 0.173 0.000 0.851 187 N CB -0.250 38.295 38.487 0.097 0.000 1.136 187 N HN 0.581 9.177 8.380 0.360 0.000 0.572 188 T N 0.788 115.438 114.554 0.160 0.000 2.831 188 T HA -0.139 nan 4.350 nan 0.000 0.291 188 T C 0.306 175.067 174.700 0.101 0.000 0.981 188 T CA 2.240 64.423 62.100 0.137 0.000 1.174 188 T CB -0.729 68.240 68.868 0.169 0.000 0.929 188 T HN 0.099 8.422 8.240 0.211 0.043 0.532 189 S N 3.945 119.656 115.700 0.018 0.000 3.380 189 S HA -0.558 nan 4.470 nan 0.000 0.300 189 S C -1.049 173.355 174.600 -0.326 0.000 1.255 189 S CA 1.770 59.900 58.200 -0.116 0.000 0.963 189 S CB -0.631 62.562 63.200 -0.011 0.000 1.106 189 S HN 0.751 9.432 8.310 0.047 -0.343 0.629 190 N N -0.327 118.158 118.700 -0.357 0.000 2.989 190 N HA 0.439 nan 4.740 nan 0.000 0.338 190 N C -1.173 173.922 175.510 -0.692 0.000 1.369 190 N CA -0.523 52.230 53.050 -0.495 0.000 0.794 190 N CB 2.318 40.634 38.487 -0.285 0.000 1.359 190 N HN -0.183 8.022 8.380 -0.235 0.035 0.609 191 Y N -4.440 115.719 120.300 -0.235 0.000 2.767 191 Y HA 0.085 nan 4.550 nan 0.000 0.254 191 Y C -0.797 174.915 175.900 -0.313 0.000 1.133 191 Y CA -1.429 56.510 58.100 -0.268 0.000 1.225 191 Y CB 1.504 39.796 38.460 -0.280 0.000 1.312 191 Y HN 0.134 8.332 8.280 -0.136 0.000 0.560 192 R N -1.141 119.274 120.500 -0.142 0.000 2.594 192 R HA -0.037 nan 4.340 nan 0.000 0.272 192 R C 0.604 176.876 176.300 -0.048 0.000 1.074 192 R CA -1.407 54.627 56.100 -0.111 0.000 1.105 192 R CB 0.146 30.427 30.300 -0.032 0.000 1.008 192 R HN -0.593 7.870 8.270 -0.163 -0.291 0.472 193 W N 2.630 123.932 121.300 0.002 0.000 2.257 193 W HA -0.124 nan 4.660 nan 0.000 0.337 193 W C 1.448 177.967 176.519 -0.000 0.000 1.321 193 W CA 0.324 57.666 57.345 -0.005 0.000 1.267 193 W CB -0.185 29.277 29.460 0.003 0.000 1.187 193 W HN 0.290 8.525 8.180 0.092 0.000 0.565 194 T N 5.861 120.551 114.554 0.227 0.000 2.685 194 T HA -0.494 nan 4.350 nan 0.000 0.268 194 T C 1.690 176.481 174.700 0.152 0.000 1.034 194 T CA 5.742 67.900 62.100 0.095 0.000 1.149 194 T CB -0.529 68.284 68.868 -0.092 0.000 0.860 194 T HN 0.762 9.143 8.240 0.234 0.000 0.449 195 A N 0.355 123.265 122.820 0.150 0.000 1.972 195 A HA -0.188 nan 4.320 nan 0.000 0.219 195 A C 2.329 180.003 177.584 0.150 0.000 1.169 195 A CA 3.004 55.116 52.037 0.124 0.000 0.635 195 A CB -0.923 18.107 19.000 0.050 0.000 0.810 195 A HN 0.410 8.652 8.150 0.154 0.000 0.446 196 D N -1.220 119.291 120.400 0.185 0.000 2.149 196 D HA -0.203 nan 4.640 nan 0.000 0.201 196 D C 2.579 179.020 176.300 0.236 0.000 0.972 196 D CA 3.264 57.383 54.000 0.198 0.000 0.835 196 D CB -0.376 40.557 40.800 0.221 0.000 0.966 196 D HN -0.539 7.944 8.370 0.222 0.020 0.476 197 E N 0.257 120.601 120.200 0.241 0.000 2.106 197 E HA -0.167 nan 4.350 nan 0.000 0.192 197 E C 2.617 179.388 176.600 0.285 0.000 0.984 197 E CA 2.491 59.065 56.400 0.290 0.000 0.806 197 E CB -0.125 29.722 29.700 0.244 0.000 0.750 197 E HN -0.388 8.028 8.360 0.223 0.078 0.458 198 V N 0.340 120.396 119.914 0.237 0.000 2.295 198 V HA -0.381 nan 4.120 nan 0.000 0.246 198 V C 1.756 177.948 176.094 0.163 0.000 1.049 198 V CA 4.661 67.084 62.300 0.205 0.000 1.024 198 V CB -0.954 30.995 31.823 0.210 0.000 0.648 198 V HN 0.459 8.784 8.190 0.225 0.000 0.447 199 A N -0.258 122.661 122.820 0.165 0.000 1.883 199 A HA -0.333 nan 4.320 nan 0.000 0.217 199 A C 1.572 179.254 177.584 0.162 0.000 1.186 199 A CA 3.327 55.449 52.037 0.142 0.000 0.624 199 A CB -0.731 18.353 19.000 0.140 0.000 0.822 199 A HN -0.140 8.113 8.150 0.172 0.000 0.444 200 Y N 0.085 120.448 120.300 0.106 0.000 2.145 200 Y HA -0.518 nan 4.550 nan 0.000 0.286 200 Y C 1.365 177.322 175.900 0.095 0.000 1.145 200 Y CA 2.711 60.875 58.100 0.106 0.000 1.148 200 Y CB -0.136 38.408 38.460 0.140 0.000 0.981 200 Y HN -0.192 8.297 8.280 0.348 0.000 0.507 201 A N -1.876 120.907 122.820 -0.061 0.000 1.902 201 A HA -0.400 nan 4.320 nan 0.000 0.217 201 A C 2.110 179.622 177.584 -0.120 0.000 1.181 201 A CA 3.291 55.243 52.037 -0.141 0.000 0.623 201 A CB -0.840 18.186 19.000 0.044 0.000 0.818 201 A HN 0.383 8.636 8.150 0.172 0.000 0.443 202 K N -1.748 118.630 120.400 -0.037 0.000 2.097 202 K HA -0.327 nan 4.320 nan 0.000 0.205 202 K C 2.162 178.730 176.600 -0.054 0.000 1.050 202 K CA 3.209 59.480 56.287 -0.027 0.000 0.938 202 K CB -0.036 32.473 32.500 0.015 0.000 0.718 202 K HN -0.091 8.168 8.250 0.016 0.000 0.442 203 A N 0.093 122.873 122.820 -0.067 0.000 1.877 203 A HA -0.199 nan 4.320 nan 0.000 0.216 203 A C 2.323 179.833 177.584 -0.124 0.000 1.186 203 A CA 3.259 55.255 52.037 -0.067 0.000 0.620 203 A CB -0.754 18.231 19.000 -0.025 0.000 0.822 203 A HN -0.258 7.784 8.150 -0.050 0.078 0.443 204 V N 0.064 119.835 119.914 -0.238 0.000 2.295 204 V HA -0.399 nan 4.120 nan 0.000 0.246 204 V C 2.156 178.171 176.094 -0.132 0.000 1.049 204 V CA 4.310 66.477 62.300 -0.221 0.000 1.024 204 V CB -0.877 30.736 31.823 -0.349 0.000 0.648 204 V HN -0.014 7.965 8.190 -0.353 0.000 0.447 205 L N -1.755 119.399 121.223 -0.115 0.000 2.042 205 L HA -0.347 nan 4.340 nan 0.000 0.210 205 L C 2.289 179.121 176.870 -0.063 0.000 1.076 205 L CA 2.797 57.590 54.840 -0.079 0.000 0.749 205 L CB -1.406 40.613 42.059 -0.066 0.000 0.893 205 L HN 0.090 8.239 8.230 -0.136 0.000 0.432 206 S N -0.172 115.493 115.700 -0.057 0.000 2.383 206 S HA -0.206 nan 4.470 nan 0.000 0.227 206 S C 1.687 176.259 174.600 -0.047 0.000 1.026 206 S CA 3.054 61.228 58.200 -0.043 0.000 0.981 206 S CB -0.225 62.955 63.200 -0.032 0.000 0.818 206 S HN 0.056 8.328 8.310 -0.064 0.000 0.472 207 A N 0.065 122.850 122.820 -0.059 0.000 2.067 207 A HA -0.110 nan 4.320 nan 0.000 0.217 207 A C 1.489 179.037 177.584 -0.059 0.000 1.156 207 A CA 1.681 53.683 52.037 -0.059 0.000 0.683 207 A CB 0.030 18.986 19.000 -0.072 0.000 0.808 207 A HN -0.334 7.691 8.150 -0.070 0.083 0.455 208 I N -4.054 116.480 120.570 -0.059 0.000 2.286 208 I HA -0.277 nan 4.170 nan 0.000 0.245 208 I C 0.910 177.000 176.117 -0.045 0.000 1.104 208 I CA 1.643 62.911 61.300 -0.052 0.000 1.397 208 I CB 0.659 38.626 38.000 -0.054 0.000 1.072 208 I HN -0.549 7.518 8.210 -0.066 0.104 0.417 209 G N -1.518 107.256 108.800 -0.044 0.000 2.149 209 G HA2 -0.360 nan 3.960 nan 0.000 0.235 209 G HA3 -0.360 nan 3.960 nan 0.000 0.235 209 G C -0.849 174.029 174.900 -0.036 0.000 1.018 209 G CA 0.104 45.182 45.100 -0.036 0.000 0.728 209 G HN -0.372 7.890 8.290 -0.048 0.000 0.508 210 N N 0.662 119.337 118.700 -0.043 0.000 2.476 210 N HA 0.456 nan 4.740 nan 0.000 0.257 210 N C -0.970 174.514 175.510 -0.043 0.000 0.970 210 N CA -3.325 49.699 53.050 -0.043 0.000 0.938 210 N CB 0.762 39.217 38.487 -0.053 0.000 1.144 210 N HN -0.419 7.932 8.380 -0.049 0.000 0.500 211 P HA -0.054 nan 4.420 nan 0.000 0.228 211 P C 0.297 177.581 177.300 -0.026 0.000 1.151 211 P CA 1.350 64.435 63.100 -0.026 0.000 0.770 211 P CB 0.401 32.091 31.700 -0.017 0.000 0.786 212 S N -1.815 113.865 115.700 -0.032 0.000 2.524 212 S HA -0.011 nan 4.470 nan 0.000 0.216 212 S C 0.000 174.558 174.600 -0.071 0.000 0.987 212 S CA 1.307 59.494 58.200 -0.021 0.000 0.909 212 S CB 0.667 63.864 63.200 -0.005 0.000 0.781 212 S HN -0.349 8.189 8.310 -0.037 -0.249 0.521 213 L N 0.856 122.008 121.223 -0.117 0.000 2.371 213 L HA 0.070 nan 4.340 nan 0.000 0.272 213 L C -0.357 176.393 176.870 -0.201 0.000 1.124 213 L CA 0.474 55.183 54.840 -0.219 0.000 0.816 213 L CB 0.633 42.590 42.059 -0.170 0.000 1.129 213 L HN -0.725 7.409 8.230 -0.088 0.044 0.448 214 R N -0.270 120.048 120.500 -0.304 0.000 2.930 214 R HA 0.824 nan 4.340 nan 0.000 0.257 214 R C -2.257 174.050 176.300 0.010 0.000 1.107 214 R CA -2.886 53.136 56.100 -0.130 0.000 0.999 214 R CB 4.182 34.415 30.300 -0.111 0.000 1.209 214 R HN 0.223 8.202 8.270 -0.484 0.000 0.486 215 A N -1.761 121.093 122.820 0.057 0.000 2.413 215 A HA 0.919 nan 4.320 nan 0.000 0.307 215 A C -2.434 175.135 177.584 -0.025 0.000 1.087 215 A CA -1.891 50.181 52.037 0.059 0.000 0.750 215 A CB 3.192 22.223 19.000 0.052 0.000 1.296 215 A HN 0.416 8.590 8.150 0.040 0.000 0.423 216 V N -4.779 115.046 119.914 -0.148 0.000 2.864 216 V HA 0.960 nan 4.120 nan 0.000 0.314 216 V C -1.866 174.244 176.094 0.027 0.000 1.073 216 V CA -2.963 59.246 62.300 -0.151 0.000 0.956 216 V CB 2.501 34.086 31.823 -0.397 0.000 1.023 216 V HN 0.588 8.708 8.190 -0.116 0.000 0.435 217 I N 0.439 121.100 120.570 0.152 0.000 2.533 217 I HA 0.457 nan 4.170 nan 0.000 0.290 217 I C -1.898 174.334 176.117 0.192 0.000 1.056 217 I CA -1.101 60.327 61.300 0.212 0.000 1.057 217 I CB 3.719 41.911 38.000 0.320 0.000 1.240 217 I HN -0.021 8.301 8.210 0.188 0.000 0.423 218 D N 7.499 127.978 120.400 0.132 0.000 2.342 218 D HA 0.008 nan 4.640 nan 0.000 0.260 218 D C 0.338 176.665 176.300 0.045 0.000 1.278 218 D CA 0.153 54.211 54.000 0.097 0.000 0.910 218 D CB 0.466 41.301 40.800 0.059 0.000 1.079 218 D HN 0.211 8.658 8.370 0.129 0.000 0.496 219 T N 1.677 116.291 114.554 0.099 0.000 3.214 219 T HA 0.385 nan 4.350 nan 0.000 0.264 219 T C 1.080 175.694 174.700 -0.144 0.000 1.012 219 T CA -1.262 60.852 62.100 0.024 0.000 0.901 219 T CB -0.370 68.541 68.868 0.071 0.000 1.070 219 T HN -0.071 8.303 8.240 0.224 0.000 0.561 220 S N 3.445 118.909 115.700 -0.395 0.000 2.370 220 S HA -0.312 nan 4.470 nan 0.000 0.226 220 S C 1.457 175.592 174.600 -0.775 0.000 1.033 220 S CA 3.484 61.063 58.200 -1.034 0.000 1.011 220 S CB 0.038 62.860 63.200 -0.631 0.000 0.852 220 S HN -0.149 8.240 8.310 -0.210 -0.206 0.457 221 R N -1.927 118.295 120.500 -0.462 0.000 2.642 221 R HA 0.240 nan 4.340 nan 0.000 0.435 221 R C -1.421 174.768 176.300 -0.185 0.000 1.046 221 R CA -0.651 55.255 56.100 -0.324 0.000 1.103 221 R CB 0.375 30.489 30.300 -0.310 0.000 1.425 221 R HN 0.105 8.132 8.270 -0.405 0.000 0.586 222 N N -1.222 117.361 118.700 -0.196 0.000 2.238 222 N HA 0.066 nan 4.740 nan 0.000 0.222 222 N C 1.511 176.907 175.510 -0.190 0.000 1.133 222 N CA -0.672 52.264 53.050 -0.191 0.000 0.854 222 N CB -0.766 37.621 38.487 -0.167 0.000 1.041 222 N HN -0.662 7.593 8.380 -0.209 0.000 0.510 223 G N 1.038 109.766 108.800 -0.120 0.000 2.432 223 G HA2 -0.236 nan 3.960 nan 0.000 0.219 223 G HA3 -0.236 nan 3.960 nan 0.000 0.219 223 G C 0.253 175.129 174.900 -0.040 0.000 1.135 223 G CA 1.936 47.019 45.100 -0.028 0.000 0.767 223 G HN 0.195 8.345 8.290 -0.127 0.064 0.550 224 N N 0.093 118.667 118.700 -0.210 0.000 2.238 224 N HA 0.210 nan 4.740 nan 0.000 0.222 224 N C -0.826 174.189 175.510 -0.826 0.000 1.133 224 N CA -1.348 51.536 53.050 -0.276 0.000 0.854 224 N CB 0.413 38.801 38.487 -0.164 0.000 1.041 224 N HN -0.317 7.909 8.380 -0.221 0.021 0.510 225 G N 0.169 108.165 108.800 -1.340 0.000 2.645 225 G HA2 -0.337 nan 3.960 nan 0.000 0.246 225 G HA3 -0.337 nan 3.960 nan 0.000 0.246 225 G C -2.587 171.830 174.900 -0.805 0.000 1.322 225 G CA -0.322 43.689 45.100 -1.815 0.000 0.898 225 G HN -0.418 7.116 8.290 -0.914 0.207 0.573 226 P HA 0.207 nan 4.420 nan 0.000 0.281 226 P C -2.049 175.067 177.300 -0.306 0.000 1.264 226 P CA -0.907 61.986 63.100 -0.344 0.000 0.824 226 P CB 0.754 32.316 31.700 -0.230 0.000 1.092 227 A N 0.040 122.665 122.820 -0.325 0.000 2.969 227 A HA 0.260 nan 4.320 nan 0.000 0.328 227 A C 0.227 177.695 177.584 -0.193 0.000 1.355 227 A CA -1.518 50.363 52.037 -0.259 0.000 1.018 227 A CB -0.288 18.517 19.000 -0.326 0.000 1.159 227 A HN 0.418 8.329 8.150 -0.398 0.000 0.505 228 G N 2.829 111.551 108.800 -0.130 0.000 2.651 228 G HA2 -0.564 nan 3.960 nan 0.000 0.315 228 G HA3 -0.564 nan 3.960 nan 0.000 0.315 228 G C -0.540 174.305 174.900 -0.092 0.000 1.258 228 G CA 1.418 46.466 45.100 -0.086 0.000 1.002 228 G HN -0.120 8.100 8.290 -0.116 0.000 0.551 229 N N 3.289 121.946 118.700 -0.072 0.000 2.279 229 N HA 0.080 nan 4.740 nan 0.000 0.226 229 N C -1.141 174.360 175.510 -0.016 0.000 1.126 229 N CA -0.403 52.618 53.050 -0.047 0.000 0.846 229 N CB 0.488 38.954 38.487 -0.034 0.000 1.050 229 N HN 0.155 8.496 8.380 -0.065 0.000 0.502 230 E N 1.531 121.666 120.200 -0.107 0.000 2.344 230 E HA -0.025 nan 4.350 nan 0.000 0.270 230 E C -0.125 176.371 176.600 -0.174 0.000 1.021 230 E CA 0.329 56.623 56.400 -0.176 0.000 0.887 230 E CB 0.549 30.084 29.700 -0.275 0.000 0.997 230 E HN -0.125 8.079 8.360 -0.154 0.064 0.429 231 W N 0.419 121.640 121.300 -0.132 0.000 2.873 231 W HA 0.226 nan 4.660 nan 0.000 0.282 231 W C -1.836 174.699 176.519 0.026 0.000 1.118 231 W CA -1.069 56.276 57.345 -0.001 0.000 1.480 231 W CB 0.294 29.750 29.460 -0.007 0.000 0.954 231 W HN -0.071 7.813 8.180 -0.494 0.000 0.591 232 c N 3.431 121.363 118.600 -1.113 0.000 2.146 232 c HA 0.065 nan 4.570 nan 0.000 0.338 232 c C -0.547 173.238 174.090 -0.510 0.000 1.074 232 c CA -0.593 55.136 56.329 -1.001 0.000 1.527 232 c CB -2.436 39.168 42.510 -1.509 0.000 1.915 232 c HN -0.381 7.078 8.230 -1.285 0.000 0.453 233 D N 4.976 125.205 120.400 -0.285 0.000 2.689 233 D HA -0.220 nan 4.640 nan 0.000 0.237 233 D C -1.829 174.302 176.300 -0.282 0.000 1.148 233 D CA 0.792 54.660 54.000 -0.220 0.000 0.656 233 D CB -1.158 39.516 40.800 -0.210 0.000 1.050 233 D HN 0.131 8.698 8.370 -0.168 -0.298 0.426 234 P HA -0.072 nan 4.420 nan 0.000 0.267 234 P C -0.578 176.541 177.300 -0.301 0.000 1.200 234 P CA 0.288 63.156 63.100 -0.386 0.000 0.772 234 P CB 0.699 32.073 31.700 -0.544 0.000 0.855 235 S N 1.855 117.411 115.700 -0.242 0.000 2.645 235 S HA 0.119 nan 4.470 nan 0.000 0.266 235 S C 1.011 175.497 174.600 -0.191 0.000 1.258 235 S CA 0.056 58.142 58.200 -0.190 0.000 0.990 235 S CB 0.881 63.990 63.200 -0.151 0.000 0.967 235 S HN 0.336 8.505 8.310 -0.234 0.000 0.556 236 G N -0.791 107.916 108.800 -0.155 0.000 2.159 236 G HA2 -0.406 nan 3.960 nan 0.000 0.256 236 G HA3 -0.406 nan 3.960 nan 0.000 0.256 236 G C -0.451 174.357 174.900 -0.153 0.000 0.977 236 G CA 0.656 45.673 45.100 -0.139 0.000 0.652 236 G HN 0.542 8.748 8.290 -0.141 0.000 0.531 237 R N -0.287 120.112 120.500 -0.168 0.000 2.543 237 R HA 0.290 nan 4.340 nan 0.000 0.268 237 R C -1.422 174.804 176.300 -0.123 0.000 1.067 237 R CA -1.664 54.344 56.100 -0.154 0.000 1.142 237 R CB 0.925 31.153 30.300 -0.119 0.000 1.110 237 R HN -0.285 7.847 8.270 -0.170 0.036 0.549 238 A N -1.632 121.118 122.820 -0.117 0.000 2.435 238 A HA 0.430 nan 4.320 nan 0.000 0.304 238 A C -0.990 176.523 177.584 -0.119 0.000 1.064 238 A CA -2.049 49.928 52.037 -0.101 0.000 0.727 238 A CB 3.315 22.274 19.000 -0.068 0.000 1.284 238 A HN 0.246 8.321 8.150 -0.125 0.000 0.415 239 I N -2.876 117.620 120.570 -0.123 0.000 2.813 239 I HA 0.125 nan 4.170 nan 0.000 0.287 239 I C -0.471 175.627 176.117 -0.033 0.000 1.196 239 I CA 0.906 62.103 61.300 -0.172 0.000 1.421 239 I CB -0.032 37.906 38.000 -0.103 0.000 1.365 239 I HN -0.013 8.042 8.210 -0.096 0.097 0.591 240 G N 3.419 112.203 108.800 -0.027 0.000 2.702 240 G HA2 0.243 nan 3.960 nan 0.000 0.254 240 G HA3 0.243 nan 3.960 nan 0.000 0.254 240 G C -0.534 174.535 174.900 0.281 0.000 1.380 240 G CA -1.378 43.768 45.100 0.076 0.000 1.042 240 G HN -0.447 7.734 8.290 -0.182 0.000 0.557 241 T N 2.985 117.649 114.554 0.184 0.000 2.822 241 T HA -0.039 nan 4.350 nan 0.000 0.288 241 T C -1.334 173.550 174.700 0.305 0.000 0.991 241 T CA 0.553 62.769 62.100 0.194 0.000 1.176 241 T CB -0.912 67.992 68.868 0.060 0.000 0.951 241 T HN 0.245 8.516 8.240 0.052 0.000 0.526 242 P HA -0.017 nan 4.420 nan 0.000 0.269 242 P C -0.771 176.397 177.300 -0.220 0.000 1.209 242 P CA -0.316 62.553 63.100 -0.384 0.000 0.776 242 P CB 0.441 31.933 31.700 -0.346 0.000 0.876 243 S N 2.638 118.096 115.700 -0.403 0.000 3.074 243 S HA -0.233 nan 4.470 nan 0.000 0.359 243 S C -0.826 173.825 174.600 0.086 0.000 1.207 243 S CA 2.018 60.143 58.200 -0.126 0.000 1.061 243 S CB 0.071 63.140 63.200 -0.219 0.000 0.769 243 S HN 0.355 8.131 8.310 -0.889 0.000 0.512 244 T N 6.629 121.297 114.554 0.190 0.000 2.885 244 T HA 0.274 nan 4.350 nan 0.000 0.322 244 T C -0.866 173.950 174.700 0.194 0.000 1.387 244 T CA -0.320 61.908 62.100 0.213 0.000 1.041 244 T CB 3.063 72.027 68.868 0.160 0.000 1.287 244 T HN 0.347 8.692 8.240 0.174 0.000 0.491 245 T N 6.148 120.792 114.554 0.150 0.000 3.081 245 T HA 0.123 nan 4.350 nan 0.000 0.255 245 T C -0.055 174.636 174.700 -0.015 0.000 1.113 245 T CA 2.088 64.234 62.100 0.077 0.000 1.082 245 T CB 0.053 68.943 68.868 0.037 0.000 0.939 245 T HN 0.465 8.779 8.240 0.123 0.000 0.506 246 N N 0.957 119.653 118.700 -0.007 0.000 2.868 246 N HA 0.069 nan 4.740 nan 0.000 0.252 246 N C 0.149 175.631 175.510 -0.047 0.000 1.130 246 N CA 0.367 53.411 53.050 -0.009 0.000 1.026 246 N CB -0.026 38.483 38.487 0.036 0.000 1.335 246 N HN -0.397 7.947 8.380 0.034 0.057 0.516 247 T N 4.176 118.617 114.554 -0.189 0.000 3.009 247 T HA 0.083 nan 4.350 nan 0.000 0.258 247 T C 0.611 175.269 174.700 -0.069 0.000 1.063 247 T CA 1.145 62.993 62.100 -0.420 0.000 1.139 247 T CB 0.392 68.934 68.868 -0.543 0.000 0.890 247 T HN -0.047 8.048 8.240 -0.156 0.051 0.471 248 G N -0.168 108.623 108.800 -0.016 0.000 2.179 248 G HA2 -0.350 nan 3.960 nan 0.000 0.260 248 G HA3 -0.350 nan 3.960 nan 0.000 0.260 248 G C -1.506 173.414 174.900 0.033 0.000 0.977 248 G CA 0.129 45.252 45.100 0.038 0.000 0.641 248 G HN 0.067 8.335 8.290 -0.036 0.000 0.533 249 D N -0.211 120.192 120.400 0.004 0.000 2.863 249 D HA 0.382 nan 4.640 nan 0.000 0.245 249 D C -1.372 174.930 176.300 0.003 0.000 1.211 249 D CA -2.508 51.503 54.000 0.018 0.000 0.888 249 D CB 1.435 42.259 40.800 0.040 0.000 1.483 249 D HN -0.361 7.947 8.370 -0.036 0.040 0.533 250 P HA -0.068 nan 4.420 nan 0.000 0.222 250 P C 0.104 177.414 177.300 0.017 0.000 1.147 250 P CA 1.689 64.798 63.100 0.015 0.000 0.790 250 P CB 0.472 32.182 31.700 0.017 0.000 0.780 251 M N -5.581 114.028 119.600 0.015 0.000 2.558 251 M HA 0.046 nan 4.480 nan 0.000 0.255 251 M C -0.809 175.501 176.300 0.016 0.000 1.113 251 M CA -0.458 54.849 55.300 0.012 0.000 1.097 251 M CB 0.578 33.184 32.600 0.011 0.000 1.426 251 M HN -0.330 8.256 8.290 0.017 -0.286 0.488 252 I N 0.061 120.635 120.570 0.006 0.000 2.330 252 I HA 0.109 nan 4.170 nan 0.000 0.286 252 I C 0.340 176.440 176.117 -0.028 0.000 1.025 252 I CA -1.896 59.395 61.300 -0.014 0.000 1.197 252 I CB -0.863 37.109 38.000 -0.046 0.000 1.358 252 I HN -0.531 7.509 8.210 -0.002 0.169 0.467 253 D N 9.020 129.449 120.400 0.048 0.000 2.144 253 D HA -0.202 nan 4.640 nan 0.000 0.199 253 D C -1.230 175.130 176.300 0.099 0.000 0.984 253 D CA 2.798 56.880 54.000 0.136 0.000 0.834 253 D CB 0.821 41.809 40.800 0.314 0.000 0.955 253 D HN 0.478 8.885 8.370 0.062 0.000 0.465 254 A N -6.312 116.501 122.820 -0.011 0.000 2.599 254 A HA 0.354 nan 4.320 nan 0.000 0.294 254 A C -2.340 175.203 177.584 -0.069 0.000 1.055 254 A CA -0.079 51.935 52.037 -0.039 0.000 0.683 254 A CB 2.489 21.557 19.000 0.114 0.000 1.278 254 A HN -0.944 7.179 8.150 -0.045 0.000 0.412 255 F N -0.975 119.016 119.950 0.068 0.000 2.415 255 F HA 0.812 nan 4.527 nan 0.000 0.348 255 F C -1.388 174.425 175.800 0.021 0.000 1.119 255 F CA -2.124 55.917 58.000 0.068 0.000 1.069 255 F CB 1.506 40.568 39.000 0.103 0.000 1.124 255 F HN 0.215 8.509 8.300 -0.010 0.000 0.472 256 L N 0.536 121.890 121.223 0.218 0.000 2.388 256 L HA 0.581 nan 4.340 nan 0.000 0.264 256 L C -1.212 175.832 176.870 0.290 0.000 0.998 256 L CA -1.435 53.448 54.840 0.071 0.000 0.817 256 L CB 4.229 46.230 42.059 -0.096 0.000 1.338 256 L HN 0.773 9.165 8.230 0.270 0.000 0.414 257 W N 2.449 123.730 121.300 -0.031 0.000 2.422 257 W HA 0.272 nan 4.660 nan 0.000 0.349 257 W C -0.034 176.508 176.519 0.038 0.000 1.062 257 W CA -0.726 56.624 57.345 0.008 0.000 1.497 257 W CB -2.010 27.459 29.460 0.016 0.000 1.407 257 W HN 0.379 8.682 8.180 0.205 0.000 0.393 258 I N 4.646 125.352 120.570 0.227 0.000 2.296 258 I HA -0.334 nan 4.170 nan 0.000 0.242 258 I C 0.017 176.396 176.117 0.437 0.000 1.087 258 I CA 2.804 64.238 61.300 0.224 0.000 1.393 258 I CB 0.675 38.750 38.000 0.126 0.000 1.093 258 I HN -0.434 8.119 8.210 0.185 -0.232 0.421 259 K N 0.239 120.837 120.400 0.330 0.000 2.258 259 K HA -0.120 nan 4.320 nan 0.000 0.264 259 K C -1.155 175.498 176.600 0.088 0.000 1.007 259 K CA -0.105 56.307 56.287 0.209 0.000 0.941 259 K CB 0.651 33.144 32.500 -0.011 0.000 0.966 259 K HN -0.734 8.031 8.250 0.189 -0.402 0.480 260 L N 4.542 125.766 121.223 0.001 0.000 2.262 260 L HA 0.349 nan 4.340 nan 0.000 0.288 260 L C -1.770 175.074 176.870 -0.044 0.000 1.035 260 L CA -2.985 51.876 54.840 0.035 0.000 0.820 260 L CB 0.140 42.231 42.059 0.054 0.000 1.204 260 L HN 0.329 8.492 8.230 -0.111 0.000 0.424 261 P HA -0.095 nan 4.420 nan 0.000 0.264 261 P C -0.400 176.907 177.300 0.011 0.000 1.193 261 P CA 0.836 63.837 63.100 -0.165 0.000 0.763 261 P CB 0.085 31.574 31.700 -0.352 0.000 0.810 262 G N 2.251 111.002 108.800 -0.083 0.000 2.284 262 G HA2 -0.347 nan 3.960 nan 0.000 0.216 262 G HA3 -0.347 nan 3.960 nan 0.000 0.216 262 G C -0.859 173.922 174.900 -0.199 0.000 1.009 262 G CA -0.101 44.874 45.100 -0.208 0.000 0.625 262 G HN 0.437 8.643 8.290 -0.140 0.000 0.501 263 E N 3.651 123.848 120.200 -0.005 0.000 2.223 263 E HA 0.197 nan 4.350 nan 0.000 0.282 263 E C -0.759 175.773 176.600 -0.113 0.000 1.046 263 E CA -1.286 55.099 56.400 -0.024 0.000 0.857 263 E CB 0.613 30.300 29.700 -0.021 0.000 1.055 263 E HN -0.458 7.837 8.360 0.006 0.069 0.409 264 A N 6.911 129.659 122.820 -0.120 0.000 2.477 264 A HA -0.108 nan 4.320 nan 0.000 0.246 264 A C 0.305 177.828 177.584 -0.102 0.000 1.078 264 A CA 0.228 52.191 52.037 -0.123 0.000 0.770 264 A CB 0.427 19.355 19.000 -0.120 0.000 1.011 264 A HN 0.760 8.844 8.150 -0.109 0.000 0.494 265 D N 4.148 124.491 120.400 -0.094 0.000 2.310 265 D HA -0.215 nan 4.640 nan 0.000 0.212 265 D C 1.054 177.333 176.300 -0.035 0.000 0.965 265 D CA 2.702 56.674 54.000 -0.047 0.000 0.879 265 D CB 0.349 41.122 40.800 -0.045 0.000 0.921 265 D HN 0.342 8.937 8.370 -0.103 -0.286 0.510 266 G N -4.420 104.333 108.800 -0.080 0.000 2.273 266 G HA2 -0.275 nan 3.960 nan 0.000 0.162 266 G HA3 -0.275 nan 3.960 nan 0.000 0.162 266 G C 0.007 174.847 174.900 -0.100 0.000 1.006 266 G CA -0.245 44.821 45.100 -0.057 0.000 0.704 266 G HN -0.484 7.833 8.290 -0.102 -0.089 0.487 267 c N -0.903 117.599 118.600 -0.163 0.000 2.487 267 c HA 0.114 nan 4.570 nan 0.000 0.311 267 c C 1.264 175.270 174.090 -0.141 0.000 1.367 267 c CA 0.460 56.686 56.329 -0.172 0.000 1.865 267 c CB 0.989 43.344 42.510 -0.258 0.000 2.277 267 c HN -0.013 8.283 8.230 -0.197 -0.185 0.521 268 I N -3.805 116.678 120.570 -0.145 0.000 3.578 268 I HA 0.108 nan 4.170 nan 0.000 0.295 268 I C -0.523 175.528 176.117 -0.109 0.000 1.280 268 I CA 0.581 61.804 61.300 -0.128 0.000 1.347 268 I CB 0.175 38.089 38.000 -0.143 0.000 1.051 268 I HN -0.366 8.042 8.210 -0.161 -0.295 0.460 269 A N -1.692 121.068 122.820 -0.099 0.000 2.544 269 A HA 0.191 nan 4.320 nan 0.000 0.291 269 A C -1.897 175.649 177.584 -0.063 0.000 1.055 269 A CA -0.227 51.763 52.037 -0.078 0.000 0.651 269 A CB 1.594 20.539 19.000 -0.092 0.000 1.296 269 A HN -0.708 7.308 8.150 -0.103 0.072 0.431 270 G N -2.350 106.426 108.800 -0.040 0.000 2.484 270 G HA2 -0.131 nan 3.960 nan 0.000 0.235 270 G HA3 -0.131 nan 3.960 nan 0.000 0.235 270 G C -0.215 174.671 174.900 -0.024 0.000 1.282 270 G CA -0.459 44.628 45.100 -0.023 0.000 0.857 270 G HN -0.201 8.228 8.290 -0.035 -0.160 0.571 271 A N 2.439 125.252 122.820 -0.011 0.000 2.566 271 A HA -0.355 nan 4.320 nan 0.000 0.245 271 A C 1.056 178.628 177.584 -0.020 0.000 1.056 271 A CA 1.129 53.158 52.037 -0.012 0.000 0.757 271 A CB -0.558 18.454 19.000 0.020 0.000 0.979 271 A HN 0.196 8.345 8.150 -0.002 0.000 0.508 272 G N 4.511 113.279 108.800 -0.055 0.000 2.234 272 G HA2 -0.523 nan 3.960 nan 0.000 0.260 272 G HA3 -0.523 nan 3.960 nan 0.000 0.260 272 G C -0.241 174.651 174.900 -0.012 0.000 0.987 272 G CA -0.139 44.925 45.100 -0.060 0.000 0.625 272 G HN 0.676 8.923 8.290 -0.073 0.000 0.532 273 Q N 0.184 119.982 119.800 -0.004 0.000 2.332 273 Q HA -0.087 nan 4.340 nan 0.000 0.263 273 Q C -0.616 175.401 176.000 0.029 0.000 0.979 273 Q CA -0.076 55.743 55.803 0.027 0.000 0.885 273 Q CB 0.865 29.605 28.738 0.004 0.000 1.218 273 Q HN -0.405 7.787 8.270 -0.021 0.065 0.405 274 F N 5.052 124.969 119.950 -0.056 0.000 2.467 274 F HA 0.295 nan 4.527 nan 0.000 0.362 274 F C -1.204 174.517 175.800 -0.132 0.000 1.090 274 F CA 0.345 58.290 58.000 -0.092 0.000 1.202 274 F CB 0.838 39.800 39.000 -0.063 0.000 1.113 274 F HN -0.171 8.267 8.300 0.229 0.000 0.541 275 V N 8.928 128.285 119.914 -0.928 0.000 2.349 275 V HA 0.605 nan 4.120 nan 0.000 0.284 275 V C -2.395 173.111 176.094 -0.979 0.000 1.014 275 V CA -4.032 57.849 62.300 -0.698 0.000 0.826 275 V CB 1.616 33.218 31.823 -0.368 0.000 1.009 275 V HN 0.723 8.287 8.190 -1.043 0.000 0.431 276 P HA -0.214 nan 4.420 nan 0.000 0.216 276 P C 1.028 178.038 177.300 -0.483 0.000 1.153 276 P CA 2.730 65.287 63.100 -0.905 0.000 0.858 276 P CB 0.115 31.232 31.700 -0.972 0.000 0.789 277 Q N -3.194 116.416 119.800 -0.318 0.000 2.172 277 Q HA -0.181 nan 4.340 nan 0.000 0.200 277 Q C 1.689 177.616 176.000 -0.123 0.000 0.964 277 Q CA 2.737 58.453 55.803 -0.145 0.000 0.855 277 Q CB -0.965 27.706 28.738 -0.113 0.000 0.918 277 Q HN 0.536 8.614 8.270 -0.321 0.000 0.444 278 A N -0.650 122.031 122.820 -0.232 0.000 1.897 278 A HA -0.171 nan 4.320 nan 0.000 0.215 278 A C 1.708 179.168 177.584 -0.206 0.000 1.181 278 A CA 2.656 54.567 52.037 -0.210 0.000 0.620 278 A CB -1.032 17.817 19.000 -0.251 0.000 0.821 278 A HN -0.515 7.318 8.150 -0.327 0.121 0.443 279 A N -0.900 121.747 122.820 -0.288 0.000 1.908 279 A HA -0.286 nan 4.320 nan 0.000 0.218 279 A C 1.454 179.007 177.584 -0.052 0.000 1.181 279 A CA 2.945 54.879 52.037 -0.171 0.000 0.627 279 A CB -0.804 18.092 19.000 -0.172 0.000 0.818 279 A HN -0.176 7.699 8.150 -0.458 0.000 0.445 280 Y N -0.782 119.426 120.300 -0.153 0.000 2.145 280 Y HA -0.489 nan 4.550 nan 0.000 0.286 280 Y C 1.842 177.703 175.900 -0.066 0.000 1.145 280 Y CA 3.592 61.644 58.100 -0.081 0.000 1.148 280 Y CB 0.157 38.565 38.460 -0.086 0.000 0.981 280 Y HN 0.057 8.335 8.280 -0.002 0.000 0.507 281 E N -1.319 118.813 120.200 -0.114 0.000 2.106 281 E HA -0.440 nan 4.350 nan 0.000 0.192 281 E C 2.672 179.164 176.600 -0.180 0.000 0.984 281 E CA 3.017 59.312 56.400 -0.176 0.000 0.806 281 E CB -0.262 29.386 29.700 -0.086 0.000 0.750 281 E HN -0.207 8.160 8.360 0.013 0.000 0.458 282 M N -1.190 118.321 119.600 -0.149 0.000 2.229 282 M HA -0.326 nan 4.480 nan 0.000 0.264 282 M C 2.292 178.520 176.300 -0.120 0.000 1.063 282 M CA 3.735 58.954 55.300 -0.134 0.000 1.114 282 M CB -0.041 32.476 32.600 -0.139 0.000 1.387 282 M HN -0.188 8.019 8.290 -0.138 0.000 0.420 283 A N 0.655 123.399 122.820 -0.126 0.000 1.872 283 A HA -0.171 nan 4.320 nan 0.000 0.214 283 A C 2.514 180.012 177.584 -0.144 0.000 1.187 283 A CA 3.013 54.997 52.037 -0.089 0.000 0.614 283 A CB -0.659 18.307 19.000 -0.058 0.000 0.826 283 A HN -0.214 7.852 8.150 -0.139 0.000 0.442 284 I N -1.352 119.048 120.570 -0.284 0.000 2.286 284 I HA -0.353 nan 4.170 nan 0.000 0.248 284 I C 1.773 177.802 176.117 -0.146 0.000 1.115 284 I CA 1.803 62.946 61.300 -0.262 0.000 1.392 284 I CB -1.356 36.384 38.000 -0.434 0.000 1.065 284 I HN 0.060 8.024 8.210 -0.409 0.000 0.418 285 A N -1.288 121.451 122.820 -0.135 0.000 2.121 285 A HA -0.145 nan 4.320 nan 0.000 0.218 285 A C -0.175 177.379 177.584 -0.050 0.000 1.154 285 A CA 0.759 52.745 52.037 -0.085 0.000 0.679 285 A CB 0.034 18.980 19.000 -0.090 0.000 0.795 285 A HN -0.291 7.758 8.150 -0.168 0.000 0.458 286 A N 0.000 122.796 122.820 -0.039 0.000 2.254 286 A HA 0.000 nan 4.320 nan 0.000 0.244 286 A CA 0.000 52.037 52.037 0.000 0.000 0.836 286 A CB 0.000 19.016 19.000 0.027 0.000 0.831 286 A HN 0.000 7.943 8.150 -0.056 0.174 0.486