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 1s20_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVTFEQLKAA FNRVLISRGV DSETADACAE XFARTTESGV YSHGVNRFPR DATA SEQUENCE FIQQLENGDI IPDAQPKRIT SLGAIEQWDA QRSIGNLTAK KXXDRAIELA DATA SEQUENCE ADHGIGLVAL RNANHWXRGG SYGWQAAEKG YIGICWTNSI AVXPPWGAKE DATA SEQUENCE CRIGTNPLIV AIPSTPITXV DXSXSXFSYG XLEVNRLAGR QLPVDGGFDD DATA SEQUENCE EGNLTKEPGV IEKNRRILPX GYWKGSGXSI VLDXIATLLS DGASVAEVTQ DATA SEQUENCE DNSDEYGISQ IFIAIEVDKL IDGPTRDAKL QRIXDYVTSA ERADENQAIR DATA SEQUENCE LPGHEFTTLL AENRRNGITV DDSVWAKIQA LLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.432 176.600 -0.281 0.000 0.988 2 K CA 0.000 56.163 56.287 -0.207 0.000 0.838 2 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 3 V N -0.186 119.555 119.914 -0.288 0.000 3.078 3 V HA 0.843 4.894 4.120 -0.115 0.000 0.311 3 V C -0.116 175.884 176.094 -0.158 0.000 1.138 3 V CA -0.276 61.841 62.300 -0.305 0.000 1.007 3 V CB 1.577 33.060 31.823 -0.565 0.000 1.045 3 V HN 0.883 nan 8.190 nan 0.000 0.432 4 T N -0.794 113.695 114.554 -0.108 0.000 2.881 4 T HA 0.471 4.753 4.350 -0.115 0.000 0.278 4 T C 0.681 175.393 174.700 0.020 0.000 0.982 4 T CA 0.194 62.286 62.100 -0.014 0.000 0.989 4 T CB 1.108 69.981 68.868 0.009 0.000 1.058 4 T HN 0.869 nan 8.240 nan 0.000 0.529 5 F N 1.419 121.338 119.950 -0.052 0.000 2.126 5 F HA -0.066 4.391 4.527 -0.116 0.000 0.299 5 F C 2.140 177.921 175.800 -0.032 0.000 1.096 5 F CA 1.850 59.829 58.000 -0.035 0.000 1.255 5 F CB -0.447 38.542 39.000 -0.019 0.000 0.997 5 F HN 0.654 nan 8.300 nan 0.000 0.479 6 E N 0.433 120.673 120.200 0.067 0.000 2.031 6 E HA -0.245 4.036 4.350 -0.115 0.000 0.193 6 E C 2.203 178.734 176.600 -0.115 0.000 0.994 6 E CA 1.938 58.322 56.400 -0.027 0.000 0.800 6 E CB -0.637 29.096 29.700 0.054 0.000 0.752 6 E HN 0.568 nan 8.360 nan 0.000 0.447 7 Q N 0.010 119.760 119.800 -0.084 0.000 2.135 7 Q HA -0.139 4.132 4.340 -0.115 0.000 0.204 7 Q C 2.305 178.226 176.000 -0.132 0.000 0.981 7 Q CA 0.918 56.676 55.803 -0.074 0.000 0.856 7 Q CB -0.195 28.504 28.738 -0.066 0.000 0.902 7 Q HN 0.281 nan 8.270 nan 0.000 0.425 8 L N 0.820 121.891 121.223 -0.253 0.000 2.005 8 L HA -0.209 4.063 4.340 -0.115 0.000 0.207 8 L C 2.582 179.059 176.870 -0.655 0.000 1.072 8 L CA 1.445 56.017 54.840 -0.445 0.000 0.744 8 L CB -0.299 41.526 42.059 -0.390 0.000 0.895 8 L HN 0.203 nan 8.230 nan 0.000 0.433 9 K N -0.267 119.844 120.400 -0.482 0.000 2.147 9 K HA -0.196 4.055 4.320 -0.115 0.000 0.205 9 K C 1.938 178.432 176.600 -0.176 0.000 1.049 9 K CA 1.253 57.366 56.287 -0.289 0.000 0.936 9 K CB -0.003 32.255 32.500 -0.402 0.000 0.722 9 K HN 0.362 nan 8.250 nan 0.000 0.446 10 A N 1.077 123.789 122.820 -0.180 0.000 1.877 10 A HA -0.098 4.154 4.320 -0.115 0.000 0.216 10 A C 2.328 179.846 177.584 -0.109 0.000 1.186 10 A CA 1.838 53.817 52.037 -0.097 0.000 0.620 10 A CB -0.804 18.158 19.000 -0.064 0.000 0.822 10 A HN 0.458 nan 8.150 nan 0.000 0.443 11 A N -1.238 121.461 122.820 -0.201 0.000 1.969 11 A HA 0.011 4.262 4.320 -0.115 0.000 0.218 11 A C 2.048 179.501 177.584 -0.217 0.000 1.169 11 A CA 1.274 53.165 52.037 -0.242 0.000 0.635 11 A CB -0.747 18.030 19.000 -0.372 0.000 0.810 11 A HN 0.545 nan 8.150 nan 0.000 0.445 12 F N -0.350 119.414 119.950 -0.310 0.000 2.113 12 F HA -0.181 4.278 4.527 -0.113 0.000 0.297 12 F C 2.457 178.221 175.800 -0.059 0.000 1.103 12 F CA 1.170 58.870 58.000 -0.499 0.000 1.248 12 F CB -0.267 38.356 39.000 -0.627 0.000 0.999 12 F HN 0.310 nan 8.300 nan 0.000 0.475 13 N N 0.649 119.433 118.700 0.141 0.000 2.084 13 N HA -0.167 4.504 4.740 -0.115 0.000 0.190 13 N C 1.765 177.340 175.510 0.109 0.000 1.030 13 N CA 1.394 54.521 53.050 0.127 0.000 0.849 13 N CB -0.104 38.425 38.487 0.071 0.000 1.012 13 N HN 0.054 nan 8.380 nan 0.000 0.423 14 R N -0.390 120.148 120.500 0.064 0.000 2.083 14 R HA -0.071 4.201 4.340 -0.115 0.000 0.237 14 R C 2.129 178.474 176.300 0.075 0.000 1.137 14 R CA 1.491 57.619 56.100 0.047 0.000 0.951 14 R CB -0.639 29.665 30.300 0.007 0.000 0.851 14 R HN 0.105 nan 8.270 nan 0.000 0.434 15 V N 1.542 121.532 119.914 0.126 0.000 2.343 15 V HA -0.240 3.812 4.120 -0.115 0.000 0.247 15 V C 2.319 178.495 176.094 0.138 0.000 1.051 15 V CA 1.652 64.044 62.300 0.153 0.000 1.036 15 V CB -0.439 31.572 31.823 0.312 0.000 0.654 15 V HN 0.275 nan 8.190 nan 0.000 0.451 16 L N -0.722 120.628 121.223 0.212 0.000 1.994 16 L HA -0.190 4.081 4.340 -0.115 0.000 0.208 16 L C 2.366 179.288 176.870 0.086 0.000 1.071 16 L CA 1.823 56.759 54.840 0.160 0.000 0.745 16 L CB -0.485 41.716 42.059 0.237 0.000 0.892 16 L HN 0.242 nan 8.230 nan 0.000 0.431 17 I N -0.277 120.343 120.570 0.084 0.000 2.208 17 I HA -0.318 3.783 4.170 -0.115 0.000 0.245 17 I C 2.622 178.756 176.117 0.029 0.000 1.097 17 I CA 1.695 63.027 61.300 0.052 0.000 1.363 17 I CB -0.447 37.582 38.000 0.048 0.000 1.051 17 I HN 0.372 nan 8.210 nan 0.000 0.413 18 S N 0.578 116.293 115.700 0.026 0.000 2.595 18 S HA -0.039 4.362 4.470 -0.115 0.000 0.235 18 S C 1.667 176.261 174.600 -0.010 0.000 0.974 18 S CA 0.495 58.699 58.200 0.006 0.000 0.942 18 S CB -0.137 63.065 63.200 0.003 0.000 0.766 18 S HN 0.339 nan 8.310 nan 0.000 0.536 19 R N 0.134 120.627 120.500 -0.011 0.000 2.432 19 R HA 0.347 4.618 4.340 -0.115 0.000 0.260 19 R C 1.568 177.847 176.300 -0.035 0.000 0.935 19 R CA 0.514 56.589 56.100 -0.040 0.000 1.080 19 R CB -0.070 30.186 30.300 -0.074 0.000 1.155 19 R HN 0.590 nan 8.270 nan 0.000 0.531 20 G N 0.259 109.051 108.800 -0.013 0.000 2.259 20 G HA2 -0.276 3.615 3.960 -0.115 0.000 0.217 20 G HA3 -0.276 3.615 3.960 -0.115 0.000 0.217 20 G C 0.221 175.125 174.900 0.007 0.000 1.001 20 G CA -0.018 45.077 45.100 -0.009 0.000 0.627 20 G HN 0.107 nan 8.290 nan 0.000 0.501 21 V N 3.077 123.002 119.914 0.018 0.000 2.617 21 V HA 0.381 4.433 4.120 -0.115 0.000 0.304 21 V C 0.929 177.051 176.094 0.047 0.000 1.040 21 V CA 0.501 62.827 62.300 0.044 0.000 1.149 21 V CB 0.567 32.437 31.823 0.079 0.000 0.914 21 V HN 0.713 nan 8.190 nan 0.000 0.487 22 D N 3.082 123.509 120.400 0.047 0.000 2.362 22 D HA 0.123 4.694 4.640 -0.115 0.000 0.242 22 D C 1.392 177.723 176.300 0.052 0.000 1.132 22 D CA 0.282 54.308 54.000 0.043 0.000 0.907 22 D CB 0.997 41.819 40.800 0.037 0.000 1.195 22 D HN 0.391 nan 8.370 nan 0.000 0.429 23 S N 0.947 116.674 115.700 0.045 0.000 2.389 23 S HA -0.425 3.976 4.470 -0.115 0.000 0.229 23 S C 1.701 176.334 174.600 0.056 0.000 1.048 23 S CA 2.079 60.308 58.200 0.048 0.000 1.117 23 S CB -0.615 62.608 63.200 0.038 0.000 1.020 23 S HN 0.704 nan 8.310 nan 0.000 0.430 24 E N -0.597 119.633 120.200 0.050 0.000 2.033 24 E HA -0.172 4.110 4.350 -0.115 0.000 0.199 24 E C 2.125 178.764 176.600 0.064 0.000 1.011 24 E CA 1.987 58.418 56.400 0.052 0.000 0.815 24 E CB -0.584 29.143 29.700 0.044 0.000 0.755 24 E HN 0.643 nan 8.360 nan 0.000 0.451 25 T N 0.599 115.194 114.554 0.069 0.000 2.720 25 T HA -0.173 4.108 4.350 -0.115 0.000 0.268 25 T C 1.833 176.601 174.700 0.113 0.000 1.037 25 T CA 1.392 63.544 62.100 0.087 0.000 1.144 25 T CB -0.423 68.498 68.868 0.088 0.000 0.864 25 T HN 0.394 nan 8.240 nan 0.000 0.444 26 A N 1.408 124.295 122.820 0.112 0.000 1.908 26 A HA -0.196 4.056 4.320 -0.115 0.000 0.218 26 A C 2.083 179.749 177.584 0.135 0.000 1.181 26 A CA 2.274 54.393 52.037 0.138 0.000 0.627 26 A CB -0.892 18.177 19.000 0.115 0.000 0.818 26 A HN 0.579 nan 8.150 nan 0.000 0.445 27 D N -0.765 119.697 120.400 0.103 0.000 2.117 27 D HA 0.033 4.604 4.640 -0.115 0.000 0.198 27 D C 2.050 178.411 176.300 0.100 0.000 0.982 27 D CA 1.416 55.472 54.000 0.094 0.000 0.828 27 D CB -0.162 40.682 40.800 0.074 0.000 0.967 27 D HN 0.347 nan 8.370 nan 0.000 0.464 28 A N -0.229 122.648 122.820 0.094 0.000 1.877 28 A HA -0.172 4.079 4.320 -0.115 0.000 0.216 28 A C 2.572 180.214 177.584 0.097 0.000 1.186 28 A CA 1.484 53.572 52.037 0.085 0.000 0.620 28 A CB -1.299 17.742 19.000 0.070 0.000 0.822 28 A HN 0.541 nan 8.150 nan 0.000 0.443 29 C N -0.734 118.645 119.300 0.130 0.000 2.432 29 C HA 0.073 4.465 4.460 -0.115 0.000 0.277 29 C C 3.204 178.322 174.990 0.215 0.000 1.249 29 C CA 1.261 60.379 59.018 0.166 0.000 1.725 29 C CB -1.315 26.577 27.740 0.254 0.000 2.028 29 C HN 0.672 nan 8.230 nan 0.000 0.477 30 A N -0.010 122.936 122.820 0.209 0.000 1.933 30 A HA -0.078 4.174 4.320 -0.115 0.000 0.218 30 A C 1.287 178.969 177.584 0.164 0.000 1.175 30 A CA 1.729 53.888 52.037 0.203 0.000 0.628 30 A CB -0.685 18.429 19.000 0.190 0.000 0.814 30 A HN 0.809 nan 8.150 nan 0.000 0.444 34 A N 0.551 123.518 122.820 0.246 0.000 1.898 34 A HA -0.058 4.193 4.320 -0.115 0.000 0.216 34 A C 2.163 179.912 177.584 0.275 0.000 1.181 34 A CA 1.434 53.594 52.037 0.205 0.000 0.620 34 A CB -0.374 18.421 19.000 -0.342 0.000 0.819 34 A HN 0.195 nan 8.150 nan 0.000 0.442 35 R N -0.500 120.186 120.500 0.310 0.000 2.081 35 R HA -0.093 4.178 4.340 -0.115 0.000 0.235 35 R C 2.209 178.480 176.300 -0.048 0.000 1.131 35 R CA 1.847 58.065 56.100 0.196 0.000 0.960 35 R CB -1.392 28.953 30.300 0.076 0.000 0.856 35 R HN 0.547 nan 8.270 nan 0.000 0.436 36 T N 0.719 115.202 114.554 -0.120 0.000 2.684 36 T HA -0.117 4.165 4.350 -0.115 0.000 0.267 36 T C 1.817 176.387 174.700 -0.217 0.000 1.036 36 T CA 2.065 64.025 62.100 -0.234 0.000 1.148 36 T CB -0.224 68.486 68.868 -0.264 0.000 0.863 36 T HN 0.347 nan 8.240 nan 0.000 0.436 37 T N 1.387 115.865 114.554 -0.128 0.000 2.737 37 T HA -0.071 4.211 4.350 -0.115 0.000 0.265 37 T C 1.884 176.410 174.700 -0.291 0.000 1.038 37 T CA 1.151 63.099 62.100 -0.253 0.000 1.144 37 T CB -0.282 68.570 68.868 -0.027 0.000 0.866 37 T HN 0.492 nan 8.240 nan 0.000 0.434 38 E N 0.752 120.915 120.200 -0.061 0.000 2.267 38 E HA -0.105 4.176 4.350 -0.115 0.000 0.197 38 E C 1.744 178.287 176.600 -0.096 0.000 0.998 38 E CA 0.787 57.178 56.400 -0.014 0.000 0.830 38 E CB -0.018 29.754 29.700 0.120 0.000 0.751 38 E HN 0.311 nan 8.360 nan 0.000 0.491 39 S N -1.221 114.376 115.700 -0.172 0.000 2.562 39 S HA 0.126 4.527 4.470 -0.115 0.000 0.221 39 S C 1.067 175.614 174.600 -0.089 0.000 0.975 39 S CA 0.597 58.682 58.200 -0.191 0.000 0.918 39 S CB 0.788 63.764 63.200 -0.374 0.000 0.772 39 S HN 0.562 nan 8.310 nan 0.000 0.531 40 G N 0.527 109.216 108.800 -0.185 0.000 2.154 40 G HA2 -0.194 3.697 3.960 -0.115 0.000 0.186 40 G HA3 -0.194 3.697 3.960 -0.115 0.000 0.186 40 G C -0.043 174.795 174.900 -0.103 0.000 1.000 40 G CA -0.233 44.817 45.100 -0.083 0.000 0.664 40 G HN 0.358 nan 8.290 nan 0.000 0.513 41 V N 1.876 121.622 119.914 -0.281 0.000 2.259 41 V HA 0.433 4.484 4.120 -0.115 0.000 0.267 41 V C 1.070 177.045 176.094 -0.199 0.000 1.051 41 V CA -0.464 61.759 62.300 -0.128 0.000 0.830 41 V CB -0.100 31.639 31.823 -0.141 0.000 1.080 41 V HN 0.349 nan 8.190 nan 0.000 0.467 42 Y N 1.918 122.260 120.300 0.070 0.000 2.301 42 Y HA -0.141 4.339 4.550 -0.115 0.000 0.295 42 Y C 2.713 178.660 175.900 0.079 0.000 1.119 42 Y CA 1.214 59.367 58.100 0.090 0.000 1.162 42 Y CB -0.359 38.148 38.460 0.079 0.000 1.046 42 Y HN 0.670 nan 8.280 nan 0.000 0.538 43 S N -0.107 115.694 115.700 0.168 0.000 2.368 43 S HA -0.265 4.136 4.470 -0.115 0.000 0.226 43 S C 1.190 175.780 174.600 -0.016 0.000 1.044 43 S CA 2.003 60.203 58.200 0.002 0.000 1.062 43 S CB -0.722 62.367 63.200 -0.186 0.000 0.931 43 S HN 0.489 nan 8.310 nan 0.000 0.440 44 H N 1.243 120.396 119.070 0.138 0.000 2.505 44 H HA 0.523 5.009 4.556 -0.117 0.000 0.289 44 H C 1.233 176.586 175.328 0.042 0.000 1.052 44 H CA 0.246 56.353 56.048 0.098 0.000 1.156 44 H CB -0.109 29.708 29.762 0.091 0.000 1.507 44 H HN 0.556 nan 8.280 nan 0.000 0.548 45 G N -0.236 108.676 108.800 0.188 0.000 3.414 45 G HA2 0.065 3.956 3.960 -0.115 0.000 0.196 45 G HA3 0.065 3.956 3.960 -0.115 0.000 0.196 45 G C 1.035 176.166 174.900 0.386 0.000 1.486 45 G CA 0.311 45.519 45.100 0.180 0.000 0.811 45 G HN 0.154 nan 8.290 nan 0.000 0.704 46 V N 1.310 121.450 119.914 0.377 0.000 2.453 46 V HA -0.218 3.833 4.120 -0.115 0.000 0.252 46 V C 2.259 178.601 176.094 0.414 0.000 1.068 46 V CA 2.827 65.421 62.300 0.489 0.000 1.070 46 V CB -0.921 31.227 31.823 0.542 0.000 0.664 46 V HN 0.577 nan 8.190 nan 0.000 0.461 47 N N -0.404 118.506 118.700 0.349 0.000 2.309 47 N HA -0.164 4.507 4.740 -0.115 0.000 0.182 47 N C 1.774 177.447 175.510 0.272 0.000 1.018 47 N CA 0.866 54.088 53.050 0.286 0.000 0.876 47 N CB -0.092 38.536 38.487 0.234 0.000 0.972 47 N HN 0.269 nan 8.380 nan 0.000 0.434 48 R N 0.181 120.873 120.500 0.320 0.000 2.317 48 R HA 0.120 4.391 4.340 -0.115 0.000 0.208 48 R C 1.210 177.712 176.300 0.337 0.000 0.914 48 R CA -0.039 56.244 56.100 0.305 0.000 1.060 48 R CB -0.598 29.887 30.300 0.309 0.000 1.015 48 R HN 0.103 nan 8.270 nan 0.000 0.498 49 F N 1.548 121.559 119.950 0.102 0.000 2.095 49 F HA -0.003 4.454 4.527 -0.116 0.000 0.298 49 F C -1.040 174.770 175.800 0.017 0.000 1.104 49 F CA 1.087 58.982 58.000 -0.176 0.000 1.232 49 F CB -0.798 37.999 39.000 -0.338 0.000 0.987 49 F HN 0.071 nan 8.300 nan 0.000 0.475 50 P HA -0.216 nan 4.420 nan 0.000 0.215 50 P C 1.479 178.735 177.300 -0.074 0.000 1.157 50 P CA 2.039 65.109 63.100 -0.051 0.000 0.868 50 P CB -0.121 31.611 31.700 0.055 0.000 0.788 51 R N -0.909 119.605 120.500 0.023 0.000 2.091 51 R HA -0.174 4.097 4.340 -0.115 0.000 0.238 51 R C 2.108 178.426 176.300 0.030 0.000 1.136 51 R CA 1.525 57.646 56.100 0.034 0.000 0.959 51 R CB -1.673 28.675 30.300 0.079 0.000 0.856 51 R HN 0.074 nan 8.270 nan 0.000 0.437 52 F N 0.464 120.355 119.950 -0.099 0.000 2.069 52 F HA -0.168 4.290 4.527 -0.114 0.000 0.298 52 F C 1.772 177.451 175.800 -0.202 0.000 1.113 52 F CA 1.437 59.380 58.000 -0.095 0.000 1.214 52 F CB -0.334 38.657 39.000 -0.015 0.000 0.978 52 F HN -0.014 nan 8.300 nan 0.000 0.474 53 I N 0.734 120.989 120.570 -0.524 0.000 2.226 53 I HA -0.317 3.784 4.170 -0.115 0.000 0.245 53 I C 2.485 178.376 176.117 -0.377 0.000 1.100 53 I CA 1.630 62.579 61.300 -0.584 0.000 1.374 53 I CB -1.671 36.001 38.000 -0.546 0.000 1.057 53 I HN 0.395 nan 8.210 nan 0.000 0.413 54 Q N 0.786 120.436 119.800 -0.250 0.000 2.077 54 Q HA -0.263 4.008 4.340 -0.115 0.000 0.206 54 Q C 2.210 178.114 176.000 -0.160 0.000 0.989 54 Q CA 1.949 57.656 55.803 -0.160 0.000 0.853 54 Q CB -0.019 28.664 28.738 -0.092 0.000 0.907 54 Q HN 0.564 nan 8.270 nan 0.000 0.418 55 Q N -0.158 119.542 119.800 -0.166 0.000 2.167 55 Q HA -0.145 4.126 4.340 -0.115 0.000 0.202 55 Q C 2.193 178.062 176.000 -0.219 0.000 0.970 55 Q CA 1.012 56.732 55.803 -0.137 0.000 0.855 55 Q CB -0.053 28.655 28.738 -0.051 0.000 0.911 55 Q HN 0.347 nan 8.270 nan 0.000 0.438 56 L N 1.408 122.414 121.223 -0.362 0.000 2.017 56 L HA -0.193 4.079 4.340 -0.115 0.000 0.208 56 L C 1.767 178.492 176.870 -0.242 0.000 1.073 56 L CA 1.889 56.507 54.840 -0.371 0.000 0.745 56 L CB -0.315 41.408 42.059 -0.560 0.000 0.894 56 L HN 0.128 nan 8.230 nan 0.000 0.432 57 E N -0.425 119.643 120.200 -0.221 0.000 2.153 57 E HA -0.215 4.067 4.350 -0.115 0.000 0.194 57 E C 1.755 178.278 176.600 -0.130 0.000 0.988 57 E CA 1.472 57.779 56.400 -0.156 0.000 0.811 57 E CB -0.365 29.252 29.700 -0.138 0.000 0.746 57 E HN 0.699 nan 8.360 nan 0.000 0.466 58 N N -0.352 118.268 118.700 -0.134 0.000 2.512 58 N HA -0.050 4.622 4.740 -0.115 0.000 0.183 58 N C 1.062 176.486 175.510 -0.144 0.000 1.073 58 N CA 0.299 53.280 53.050 -0.115 0.000 0.911 58 N CB 0.372 38.802 38.487 -0.096 0.000 0.964 58 N HN 0.259 nan 8.380 nan 0.000 0.447 59 G N 1.241 109.941 108.800 -0.166 0.000 2.175 59 G HA2 -0.232 3.659 3.960 -0.115 0.000 0.244 59 G HA3 -0.232 3.659 3.960 -0.115 0.000 0.244 59 G C 0.441 175.185 174.900 -0.261 0.000 0.982 59 G CA 0.306 45.299 45.100 -0.178 0.000 0.641 59 G HN 0.268 nan 8.290 nan 0.000 0.527 60 D N 0.196 120.402 120.400 -0.325 0.000 2.218 60 D HA 0.033 4.604 4.640 -0.115 0.000 0.204 60 D C 1.415 177.555 176.300 -0.265 0.000 0.976 60 D CA 1.007 54.702 54.000 -0.508 0.000 0.853 60 D CB 0.253 40.851 40.800 -0.337 0.000 0.939 60 D HN 0.610 nan 8.370 nan 0.000 0.481 61 I N 0.576 121.047 120.570 -0.166 0.000 2.493 61 I HA 0.296 4.397 4.170 -0.115 0.000 0.298 61 I C -0.226 175.846 176.117 -0.075 0.000 0.998 61 I CA -0.695 60.560 61.300 -0.076 0.000 1.137 61 I CB 2.504 40.460 38.000 -0.073 0.000 1.310 61 I HN -0.332 nan 8.210 nan 0.000 0.445 62 I N 7.281 127.836 120.570 -0.025 0.000 2.464 62 I HA 0.245 4.346 4.170 -0.115 0.000 0.277 62 I C -1.806 174.320 176.117 0.015 0.000 1.040 62 I CA -1.565 59.724 61.300 -0.019 0.000 1.153 62 I CB 1.367 39.359 38.000 -0.013 0.000 1.274 62 I HN 0.338 nan 8.210 nan 0.000 0.469 63 P HA -0.206 nan 4.420 nan 0.000 0.216 63 P C 0.804 178.132 177.300 0.046 0.000 1.167 63 P CA 1.576 64.702 63.100 0.044 0.000 0.914 63 P CB 0.242 31.960 31.700 0.030 0.000 0.793 64 D N -0.804 119.614 120.400 0.029 0.000 2.221 64 D HA -0.047 4.524 4.640 -0.115 0.000 0.204 64 D C 0.903 177.223 176.300 0.034 0.000 0.982 64 D CA 0.892 54.910 54.000 0.029 0.000 0.857 64 D CB -0.866 39.946 40.800 0.018 0.000 0.934 64 D HN 0.176 nan 8.370 nan 0.000 0.475 65 A N -0.053 122.787 122.820 0.034 0.000 2.547 65 A HA 0.240 4.491 4.320 -0.115 0.000 0.233 65 A C 0.347 177.963 177.584 0.052 0.000 1.067 65 A CA 0.381 52.442 52.037 0.040 0.000 0.763 65 A CB 0.323 19.347 19.000 0.040 0.000 1.007 65 A HN 0.079 nan 8.150 nan 0.000 0.506 66 Q N 0.601 120.436 119.800 0.059 0.000 2.377 66 Q HA 0.555 4.826 4.340 -0.115 0.000 0.279 66 Q C -2.831 173.232 176.000 0.104 0.000 1.049 66 Q CA -1.673 54.173 55.803 0.072 0.000 0.825 66 Q CB 2.089 30.867 28.738 0.067 0.000 1.401 66 Q HN 0.486 nan 8.270 nan 0.000 0.404 67 P HA 0.120 nan 4.420 nan 0.000 0.269 67 P C -1.477 176.032 177.300 0.349 0.000 1.211 67 P CA 0.149 63.402 63.100 0.254 0.000 0.781 67 P CB 0.307 32.134 31.700 0.212 0.000 0.877 68 K N 0.199 120.804 120.400 0.342 0.000 2.535 68 K HA 0.515 4.767 4.320 -0.115 0.000 0.251 68 K C -0.867 175.435 176.600 -0.497 0.000 0.942 68 K CA -1.145 55.130 56.287 -0.021 0.000 0.798 68 K CB 2.225 34.698 32.500 -0.046 0.000 1.267 68 K HN 0.179 nan 8.250 nan 0.000 0.434 69 R N 2.684 122.398 120.500 -1.309 0.000 2.539 69 R HA 0.198 4.469 4.340 -0.115 0.000 0.275 69 R C 0.240 176.108 176.300 -0.719 0.000 1.077 69 R CA -0.313 54.762 56.100 -1.709 0.000 1.097 69 R CB 0.507 29.801 30.300 -1.677 0.000 1.018 69 R HN 0.766 nan 8.270 nan 0.000 0.483 70 I N 1.013 121.264 120.570 -0.533 0.000 3.366 70 I HA 0.141 4.242 4.170 -0.115 0.000 0.267 70 I C 0.284 176.281 176.117 -0.201 0.000 1.149 70 I CA 0.717 61.857 61.300 -0.267 0.000 1.436 70 I CB 0.036 37.942 38.000 -0.157 0.000 1.379 70 I HN 0.542 nan 8.210 nan 0.000 0.460 71 T N 1.257 115.702 114.554 -0.182 0.000 2.933 71 T HA 0.490 4.771 4.350 -0.115 0.000 0.305 71 T C -0.537 174.115 174.700 -0.080 0.000 1.092 71 T CA -0.387 61.649 62.100 -0.108 0.000 1.008 71 T CB 2.585 71.416 68.868 -0.061 0.000 1.102 71 T HN -0.105 nan 8.240 nan 0.000 0.469 72 S N 2.255 117.923 115.700 -0.054 0.000 2.707 72 S HA 0.399 4.800 4.470 -0.115 0.000 0.312 72 S C 0.581 175.171 174.600 -0.015 0.000 1.116 72 S CA -0.705 57.482 58.200 -0.022 0.000 1.078 72 S CB 0.580 63.774 63.200 -0.010 0.000 0.997 72 S HN 0.587 nan 8.310 nan 0.000 0.477 73 L N 2.656 123.867 121.223 -0.019 0.000 2.700 73 L HA 0.376 4.647 4.340 -0.115 0.000 0.234 73 L C 1.479 178.329 176.870 -0.033 0.000 1.156 73 L CA 0.059 54.888 54.840 -0.018 0.000 0.946 73 L CB -0.377 41.673 42.059 -0.015 0.000 1.216 73 L HN 0.984 nan 8.230 nan 0.000 0.493 74 G N 0.339 109.101 108.800 -0.063 0.000 2.539 74 G HA2 -0.273 3.619 3.960 -0.115 0.000 0.230 74 G HA3 -0.273 3.619 3.960 -0.115 0.000 0.230 74 G C 0.759 175.312 174.900 -0.577 0.000 1.758 74 G CA 0.106 45.120 45.100 -0.143 0.000 1.433 74 G HN 0.113 nan 8.290 nan 0.000 0.494 75 A N 0.720 123.180 122.820 -0.601 0.000 2.167 75 A HA 0.615 4.866 4.320 -0.115 0.000 0.214 75 A C 1.273 178.714 177.584 -0.239 0.000 1.151 75 A CA 1.580 53.255 52.037 -0.603 0.000 0.735 75 A CB -0.673 18.163 19.000 -0.273 0.000 0.802 75 A HN 1.612 nan 8.150 nan 0.000 0.467 76 I N -3.679 116.805 120.570 -0.143 0.000 2.569 76 I HA 0.749 4.850 4.170 -0.115 0.000 0.296 76 I C -1.136 174.983 176.117 0.004 0.000 1.028 76 I CA -0.812 60.461 61.300 -0.044 0.000 1.082 76 I CB 2.113 40.102 38.000 -0.018 0.000 1.264 76 I HN -0.038 nan 8.210 nan 0.000 0.429 77 E N 3.916 124.165 120.200 0.082 0.000 2.314 77 E HA 0.293 4.574 4.350 -0.115 0.000 0.272 77 E C -1.632 175.111 176.600 0.240 0.000 0.884 77 E CA -0.832 55.664 56.400 0.160 0.000 0.753 77 E CB 2.963 32.862 29.700 0.332 0.000 1.213 77 E HN 0.626 nan 8.360 nan 0.000 0.432 78 Q N 2.693 122.571 119.800 0.129 0.000 2.290 78 Q HA 0.319 4.591 4.340 -0.115 0.000 0.259 78 Q C -1.604 174.443 176.000 0.078 0.000 0.941 78 Q CA -0.566 55.312 55.803 0.126 0.000 0.912 78 Q CB 0.872 29.626 28.738 0.027 0.000 1.244 78 Q HN 0.417 nan 8.270 nan 0.000 0.441 79 W N 1.812 123.103 121.300 -0.016 0.000 2.799 79 W HA 0.365 4.956 4.660 -0.114 0.000 0.349 79 W C -0.611 175.903 176.519 -0.009 0.000 1.100 79 W CA -0.584 56.752 57.345 -0.015 0.000 1.174 79 W CB 1.501 30.947 29.460 -0.022 0.000 1.427 79 W HN 0.475 nan 8.180 nan 0.000 0.547 80 D N 0.978 121.497 120.400 0.197 0.000 2.440 80 D HA 0.366 4.937 4.640 -0.115 0.000 0.239 80 D C 0.707 177.099 176.300 0.154 0.000 1.084 80 D CA -0.173 53.901 54.000 0.123 0.000 0.843 80 D CB 1.934 42.763 40.800 0.048 0.000 1.097 80 D HN 0.474 nan 8.370 nan 0.000 0.531 81 A N 3.632 126.534 122.820 0.136 0.000 2.070 81 A HA -0.138 4.113 4.320 -0.115 0.000 0.220 81 A C 1.090 178.731 177.584 0.095 0.000 1.159 81 A CA 0.919 53.026 52.037 0.116 0.000 0.656 81 A CB -0.397 18.659 19.000 0.092 0.000 0.800 81 A HN 0.805 nan 8.150 nan 0.000 0.453 82 Q N -1.975 117.874 119.800 0.082 0.000 2.453 82 Q HA -0.253 4.018 4.340 -0.115 0.000 0.294 82 Q C -0.232 175.805 176.000 0.061 0.000 1.295 82 Q CA 0.590 56.431 55.803 0.063 0.000 0.853 82 Q CB -1.495 27.276 28.738 0.056 0.000 1.193 82 Q HN 0.788 nan 8.270 nan 0.000 0.461 83 R N -1.379 119.166 120.500 0.075 0.000 3.516 83 R HA -0.206 4.065 4.340 -0.115 0.000 0.271 83 R C 0.276 176.617 176.300 0.069 0.000 1.098 83 R CA 0.864 57.011 56.100 0.077 0.000 0.732 83 R CB -2.150 28.181 30.300 0.051 0.000 1.152 83 R HN 0.652 nan 8.270 nan 0.000 0.455 84 S N -0.379 115.369 115.700 0.080 0.000 2.640 84 S HA 0.434 4.836 4.470 -0.115 0.000 0.262 84 S C 0.914 175.588 174.600 0.123 0.000 1.232 84 S CA -0.961 57.290 58.200 0.086 0.000 0.988 84 S CB 0.988 64.234 63.200 0.076 0.000 1.034 84 S HN 0.261 nan 8.310 nan 0.000 0.569 85 I N 1.962 122.620 120.570 0.147 0.000 2.668 85 I HA 0.044 4.145 4.170 -0.115 0.000 0.285 85 I C 1.896 178.124 176.117 0.184 0.000 1.168 85 I CA 0.113 61.550 61.300 0.228 0.000 1.424 85 I CB -0.192 37.952 38.000 0.240 0.000 1.377 85 I HN 0.999 nan 8.210 nan 0.000 0.560 86 G N 6.250 115.191 108.800 0.236 0.000 2.514 86 G HA2 -0.331 3.560 3.960 -0.115 0.000 0.217 86 G HA3 -0.331 3.560 3.960 -0.115 0.000 0.217 86 G C 1.221 176.219 174.900 0.163 0.000 1.198 86 G CA 1.318 46.538 45.100 0.201 0.000 0.780 86 G HN 0.877 nan 8.290 nan 0.000 0.565 87 N N 0.206 118.978 118.700 0.120 0.000 2.135 87 N HA 0.017 4.688 4.740 -0.115 0.000 0.186 87 N C 2.315 177.884 175.510 0.098 0.000 1.027 87 N CA 0.781 53.922 53.050 0.150 0.000 0.849 87 N CB -0.424 38.045 38.487 -0.030 0.000 1.002 87 N HN 0.355 nan 8.380 nan 0.000 0.425 88 L N 0.671 121.924 121.223 0.050 0.000 2.012 88 L HA -0.153 4.119 4.340 -0.115 0.000 0.210 88 L C 2.455 179.310 176.870 -0.024 0.000 1.073 88 L CA 1.516 56.374 54.840 0.030 0.000 0.748 88 L CB -0.806 41.285 42.059 0.054 0.000 0.891 88 L HN 0.343 nan 8.230 nan 0.000 0.431 89 T N -0.492 114.045 114.554 -0.029 0.000 2.857 89 T HA -0.080 4.201 4.350 -0.115 0.000 0.266 89 T C 1.959 176.498 174.700 -0.268 0.000 1.048 89 T CA 1.103 63.141 62.100 -0.104 0.000 1.139 89 T CB -0.107 68.742 68.868 -0.032 0.000 0.874 89 T HN 0.440 nan 8.240 nan 0.000 0.455 90 A N 1.736 124.384 122.820 -0.288 0.000 1.902 90 A HA -0.103 4.148 4.320 -0.115 0.000 0.217 90 A C 2.210 179.289 177.584 -0.842 0.000 1.181 90 A CA 1.839 53.467 52.037 -0.683 0.000 0.623 90 A CB -0.497 18.009 19.000 -0.823 0.000 0.818 90 A HN 0.475 nan 8.150 nan 0.000 0.443 91 K N 0.346 120.550 120.400 -0.327 0.000 2.026 91 K HA -0.143 4.108 4.320 -0.115 0.000 0.208 91 K C 0.686 177.131 176.600 -0.258 0.000 1.048 91 K CA 1.154 57.394 56.287 -0.079 0.000 0.929 91 K CB -0.209 32.328 32.500 0.060 0.000 0.713 91 K HN 0.476 nan 8.250 nan 0.000 0.439 96 R N 1.865 122.171 120.500 -0.323 0.000 2.115 96 R HA 0.246 4.518 4.340 -0.115 0.000 0.226 96 R C 1.809 177.987 176.300 -0.204 0.000 1.100 96 R CA 2.047 57.976 56.100 -0.285 0.000 0.980 96 R CB -0.544 29.469 30.300 -0.479 0.000 0.875 96 R HN 0.090 nan 8.270 nan 0.000 0.445 97 A N 0.383 123.071 122.820 -0.220 0.000 1.930 97 A HA -0.027 4.224 4.320 -0.115 0.000 0.217 97 A C 2.215 179.691 177.584 -0.179 0.000 1.175 97 A CA 1.360 53.310 52.037 -0.144 0.000 0.627 97 A CB -0.490 18.454 19.000 -0.093 0.000 0.815 97 A HN 0.345 nan 8.150 nan 0.000 0.443 98 I N -0.438 119.968 120.570 -0.274 0.000 2.226 98 I HA -0.256 3.845 4.170 -0.115 0.000 0.245 98 I C 2.433 178.333 176.117 -0.363 0.000 1.100 98 I CA 1.574 62.573 61.300 -0.500 0.000 1.374 98 I CB -0.432 37.246 38.000 -0.537 0.000 1.057 98 I HN 0.412 nan 8.210 nan 0.000 0.413 99 E N 0.678 120.762 120.200 -0.194 0.000 2.153 99 E HA -0.191 4.090 4.350 -0.115 0.000 0.194 99 E C 2.275 178.875 176.600 -0.001 0.000 0.988 99 E CA 1.071 57.425 56.400 -0.077 0.000 0.811 99 E CB -0.036 29.636 29.700 -0.047 0.000 0.746 99 E HN 0.496 nan 8.360 nan 0.000 0.466 100 L N 0.070 121.295 121.223 0.004 0.000 2.131 100 L HA -0.034 4.238 4.340 -0.115 0.000 0.206 100 L C 2.503 179.476 176.870 0.172 0.000 1.087 100 L CA 0.656 55.571 54.840 0.124 0.000 0.767 100 L CB -0.316 41.765 42.059 0.036 0.000 0.917 100 L HN 0.115 nan 8.230 nan 0.000 0.441 101 A N 0.235 123.079 122.820 0.040 0.000 2.015 101 A HA -0.072 4.179 4.320 -0.115 0.000 0.219 101 A C 2.473 180.160 177.584 0.171 0.000 1.163 101 A CA 1.459 53.549 52.037 0.089 0.000 0.646 101 A CB -0.479 18.519 19.000 -0.003 0.000 0.806 101 A HN 0.371 nan 8.150 nan 0.000 0.448 102 A N -0.428 122.473 122.820 0.134 0.000 2.066 102 A HA -0.044 4.207 4.320 -0.115 0.000 0.218 102 A C 1.411 179.049 177.584 0.088 0.000 1.157 102 A CA 1.700 53.843 52.037 0.177 0.000 0.670 102 A CB -0.205 18.889 19.000 0.156 0.000 0.804 102 A HN 0.426 nan 8.150 nan 0.000 0.453 103 D N -2.380 118.053 120.400 0.055 0.000 2.423 103 D HA 0.142 4.713 4.640 -0.115 0.000 0.208 103 D C 0.710 176.849 176.300 -0.268 0.000 1.068 103 D CA 0.712 54.652 54.000 -0.101 0.000 0.860 103 D CB 0.006 40.713 40.800 -0.155 0.000 0.992 103 D HN 0.622 nan 8.370 nan 0.000 0.504 104 H N -1.395 117.701 119.070 0.044 0.000 3.170 104 H HA 0.400 4.888 4.556 -0.114 0.000 0.264 104 H C 1.566 176.923 175.328 0.049 0.000 1.113 104 H CA 0.512 56.585 56.048 0.041 0.000 1.194 104 H CB 1.479 31.263 29.762 0.037 0.000 1.553 104 H HN 0.111 nan 8.280 nan 0.000 0.538 105 G N 0.960 109.857 108.800 0.162 0.000 2.336 105 G HA2 -0.278 3.613 3.960 -0.115 0.000 0.233 105 G HA3 -0.278 3.613 3.960 -0.115 0.000 0.233 105 G C 0.265 175.250 174.900 0.143 0.000 1.053 105 G CA 0.251 45.431 45.100 0.133 0.000 0.625 105 G HN 0.394 nan 8.290 nan 0.000 0.511 106 I N 0.511 121.166 120.570 0.142 0.000 2.692 106 I HA 0.666 4.767 4.170 -0.115 0.000 0.293 106 I C -0.183 175.976 176.117 0.070 0.000 1.200 106 I CA -0.304 61.058 61.300 0.103 0.000 1.036 106 I CB 1.829 39.880 38.000 0.085 0.000 1.258 106 I HN 0.460 nan 8.210 nan 0.000 0.421 107 G N 6.977 115.797 108.800 0.034 0.000 2.524 107 G HA2 0.707 4.599 3.960 -0.115 0.000 0.310 107 G HA3 0.707 4.599 3.960 -0.115 0.000 0.310 107 G C -2.198 172.697 174.900 -0.009 0.000 1.279 107 G CA -0.616 44.479 45.100 -0.008 0.000 0.974 107 G HN 0.641 nan 8.290 nan 0.000 0.484 108 L N 1.857 123.068 121.223 -0.019 0.000 2.470 108 L HA 0.650 4.921 4.340 -0.115 0.000 0.268 108 L C -1.287 175.586 176.870 0.005 0.000 0.964 108 L CA -0.820 54.014 54.840 -0.009 0.000 0.839 108 L CB 2.143 44.196 42.059 -0.009 0.000 1.276 108 L HN 0.335 nan 8.230 nan 0.000 0.403 109 V N 4.108 124.035 119.914 0.022 0.000 2.384 109 V HA 0.681 4.732 4.120 -0.115 0.000 0.287 109 V C 0.194 176.336 176.094 0.081 0.000 1.020 109 V CA -0.404 61.929 62.300 0.055 0.000 0.850 109 V CB 1.616 33.401 31.823 -0.065 0.000 0.987 109 V HN 0.816 nan 8.190 nan 0.000 0.436 110 A N 5.793 128.670 122.820 0.096 0.000 2.258 110 A HA 0.804 5.055 4.320 -0.115 0.000 0.316 110 A C -0.976 176.677 177.584 0.114 0.000 1.279 110 A CA -0.374 51.687 52.037 0.040 0.000 0.876 110 A CB 0.698 19.708 19.000 0.017 0.000 1.170 110 A HN 0.769 nan 8.150 nan 0.000 0.520 111 L N 3.746 125.021 121.223 0.087 0.000 2.322 111 L HA 0.768 5.039 4.340 -0.115 0.000 0.281 111 L C 0.202 177.103 176.870 0.052 0.000 1.014 111 L CA -0.308 54.608 54.840 0.127 0.000 0.815 111 L CB 1.391 43.557 42.059 0.179 0.000 1.247 111 L HN 0.857 nan 8.230 nan 0.000 0.421 112 R N 2.054 122.593 120.500 0.066 0.000 2.902 112 R HA 0.621 4.893 4.340 -0.115 0.000 0.258 112 R C -0.390 175.936 176.300 0.045 0.000 1.071 112 R CA -0.736 55.382 56.100 0.031 0.000 1.024 112 R CB 0.634 30.949 30.300 0.025 0.000 1.184 112 R HN 0.614 nan 8.270 nan 0.000 0.492 113 N N -1.412 117.308 118.700 0.033 0.000 2.727 113 N HA -0.215 4.456 4.740 -0.115 0.000 0.249 113 N C -0.922 174.631 175.510 0.072 0.000 1.048 113 N CA 1.238 54.323 53.050 0.057 0.000 0.714 113 N CB -1.300 37.226 38.487 0.065 0.000 0.959 113 N HN 0.767 nan 8.380 nan 0.000 0.544 114 A N -0.164 122.685 122.820 0.048 0.000 2.247 114 A HA 0.685 4.936 4.320 -0.115 0.000 0.313 114 A C 0.569 178.198 177.584 0.074 0.000 1.109 114 A CA -0.439 51.633 52.037 0.058 0.000 0.890 114 A CB 1.021 20.040 19.000 0.032 0.000 1.239 114 A HN 0.221 nan 8.150 nan 0.000 0.506 115 N N -0.286 118.476 118.700 0.102 0.000 2.432 115 N HA 0.199 4.871 4.740 -0.115 0.000 0.292 115 N C -0.848 174.746 175.510 0.140 0.000 1.193 115 N CA -0.491 52.653 53.050 0.157 0.000 0.878 115 N CB 0.807 39.426 38.487 0.221 0.000 1.252 115 N HN 0.732 nan 8.380 nan 0.000 0.520 116 H N 1.273 120.403 119.070 0.100 0.000 3.167 116 H HA -0.086 4.403 4.556 -0.112 0.000 0.306 116 H C -0.156 175.278 175.328 0.178 0.000 0.965 116 H CA 0.582 56.671 56.048 0.069 0.000 1.408 116 H CB 0.285 30.118 29.762 0.118 0.000 1.406 116 H HN 0.447 nan 8.280 nan 0.000 0.576 120 G N 1.717 110.100 108.800 -0.696 0.000 2.432 120 G HA2 -0.191 3.700 3.960 -0.115 0.000 0.219 120 G HA3 -0.191 3.700 3.960 -0.115 0.000 0.219 120 G C 1.168 175.683 174.900 -0.642 0.000 1.135 120 G CA 0.960 45.352 45.100 -1.180 0.000 0.767 120 G HN 0.672 nan 8.290 nan 0.000 0.550 121 G N 0.938 109.491 108.800 -0.411 0.000 2.498 121 G HA2 -0.146 3.746 3.960 -0.115 0.000 0.219 121 G HA3 -0.146 3.746 3.960 -0.115 0.000 0.219 121 G C 2.114 176.779 174.900 -0.392 0.000 1.119 121 G CA 1.655 46.575 45.100 -0.300 0.000 0.766 121 G HN 0.673 nan 8.290 nan 0.000 0.552 122 S N -0.129 115.151 115.700 -0.698 0.000 2.423 122 S HA -0.085 4.317 4.470 -0.115 0.000 0.231 122 S C 2.023 176.272 174.600 -0.586 0.000 1.014 122 S CA 1.063 58.841 58.200 -0.704 0.000 0.965 122 S CB -0.496 62.166 63.200 -0.897 0.000 0.785 122 S HN 0.437 nan 8.310 nan 0.000 0.495 123 Y N 2.001 122.186 120.300 -0.191 0.000 2.365 123 Y HA 0.363 4.840 4.550 -0.122 0.000 0.293 123 Y C 2.822 178.707 175.900 -0.025 0.000 1.119 123 Y CA -0.090 57.945 58.100 -0.109 0.000 1.203 123 Y CB -1.169 37.226 38.460 -0.108 0.000 1.026 123 Y HN 0.375 nan 8.280 nan 0.000 0.549 124 G N -0.203 108.633 108.800 0.060 0.000 2.403 124 G HA2 -0.210 3.681 3.960 -0.115 0.000 0.216 124 G HA3 -0.210 3.681 3.960 -0.115 0.000 0.216 124 G C 1.530 176.490 174.900 0.101 0.000 1.154 124 G CA 0.333 45.488 45.100 0.093 0.000 0.784 124 G HN 0.486 nan 8.290 nan 0.000 0.538 125 W N 2.047 123.285 121.300 -0.103 0.000 2.378 125 W HA -0.153 4.434 4.660 -0.123 0.000 0.313 125 W C 2.703 179.182 176.519 -0.065 0.000 1.197 125 W CA 1.819 59.107 57.345 -0.094 0.000 1.304 125 W CB -0.292 29.061 29.460 -0.179 0.000 1.148 125 W HN 0.506 nan 8.180 nan 0.000 0.494 126 Q N 0.469 120.363 119.800 0.156 0.000 2.234 126 Q HA -0.170 4.101 4.340 -0.115 0.000 0.206 126 Q C 2.058 178.068 176.000 0.016 0.000 0.980 126 Q CA 2.164 58.015 55.803 0.079 0.000 0.869 126 Q CB -0.740 28.035 28.738 0.061 0.000 0.912 126 Q HN 0.113 nan 8.270 nan 0.000 0.436 127 A N 1.464 124.298 122.820 0.023 0.000 1.854 127 A HA 0.079 4.330 4.320 -0.115 0.000 0.214 127 A C 2.444 180.055 177.584 0.045 0.000 1.192 127 A CA 1.491 53.555 52.037 0.045 0.000 0.611 127 A CB -1.023 18.012 19.000 0.057 0.000 0.832 127 A HN 0.579 nan 8.150 nan 0.000 0.442 128 A N -0.343 122.440 122.820 -0.062 0.000 1.933 128 A HA -0.172 4.079 4.320 -0.115 0.000 0.218 128 A C 1.879 179.340 177.584 -0.204 0.000 1.175 128 A CA 1.626 53.577 52.037 -0.143 0.000 0.628 128 A CB -0.557 18.289 19.000 -0.257 0.000 0.814 128 A HN 0.625 nan 8.150 nan 0.000 0.444 129 E N -0.330 119.707 120.200 -0.271 0.000 2.267 129 E HA -0.150 4.131 4.350 -0.115 0.000 0.197 129 E C 1.038 177.586 176.600 -0.087 0.000 0.998 129 E CA 0.998 57.264 56.400 -0.223 0.000 0.830 129 E CB -0.051 29.546 29.700 -0.173 0.000 0.751 129 E HN 0.556 nan 8.360 nan 0.000 0.491 130 K N -0.813 119.584 120.400 -0.006 0.000 2.437 130 K HA 0.126 4.377 4.320 -0.115 0.000 0.205 130 K C 0.685 177.293 176.600 0.014 0.000 1.026 130 K CA 0.412 56.743 56.287 0.073 0.000 1.153 130 K CB 1.131 33.755 32.500 0.207 0.000 0.863 130 K HN 0.174 nan 8.250 nan 0.000 0.502 131 G N 1.005 109.762 108.800 -0.072 0.000 2.162 131 G HA2 -0.294 3.597 3.960 -0.115 0.000 0.260 131 G HA3 -0.294 3.597 3.960 -0.115 0.000 0.260 131 G C -0.336 174.416 174.900 -0.247 0.000 0.976 131 G CA 0.133 45.122 45.100 -0.185 0.000 0.655 131 G HN 0.292 nan 8.290 nan 0.000 0.533 132 Y N -0.420 119.851 120.300 -0.047 0.000 2.457 132 Y HA 0.689 5.168 4.550 -0.118 0.000 0.333 132 Y C 1.170 177.055 175.900 -0.024 0.000 1.119 132 Y CA -1.161 56.924 58.100 -0.025 0.000 1.143 132 Y CB 1.073 39.525 38.460 -0.013 0.000 1.230 132 Y HN 0.098 nan 8.280 nan 0.000 0.469 133 I N 1.792 122.461 120.570 0.165 0.000 2.474 133 I HA 0.364 4.465 4.170 -0.115 0.000 0.287 133 I C 0.594 176.782 176.117 0.118 0.000 1.048 133 I CA 0.013 61.374 61.300 0.102 0.000 1.383 133 I CB 0.751 38.802 38.000 0.086 0.000 1.412 133 I HN 0.750 nan 8.210 nan 0.000 0.531 134 G N 7.109 115.966 108.800 0.096 0.000 2.530 134 G HA2 0.750 4.642 3.960 -0.115 0.000 0.316 134 G HA3 0.750 4.642 3.960 -0.115 0.000 0.316 134 G C -0.943 174.031 174.900 0.123 0.000 1.298 134 G CA -0.362 44.800 45.100 0.104 0.000 0.948 134 G HN 0.475 nan 8.290 nan 0.000 0.486 135 I N 1.620 122.275 120.570 0.142 0.000 2.534 135 I HA 0.453 4.554 4.170 -0.115 0.000 0.288 135 I C -0.220 176.008 176.117 0.186 0.000 1.077 135 I CA -0.707 60.708 61.300 0.192 0.000 1.051 135 I CB 2.164 40.298 38.000 0.224 0.000 1.234 135 I HN 0.757 nan 8.210 nan 0.000 0.425 136 C N 3.280 122.719 119.300 0.231 0.000 3.239 136 C HA 0.914 5.305 4.460 -0.115 0.000 0.317 136 C C -1.597 173.648 174.990 0.425 0.000 1.310 136 C CA -0.754 58.326 59.018 0.103 0.000 1.371 136 C CB 0.979 28.724 27.740 0.009 0.000 1.714 136 C HN 1.040 nan 8.230 nan 0.000 0.473 137 W N 0.395 121.792 121.300 0.162 0.000 3.066 137 W HA 0.778 5.450 4.660 0.019 0.000 0.330 137 W C -1.091 175.235 176.519 -0.321 0.000 1.253 137 W CA -0.402 57.038 57.345 0.159 0.000 1.187 137 W CB 0.648 30.126 29.460 0.030 0.000 1.434 137 W HN 1.026 nan 8.180 nan 0.000 0.572 138 T N 1.209 115.567 114.554 -0.327 0.000 2.865 138 T HA 0.536 4.817 4.350 -0.115 0.000 0.294 138 T C -0.802 173.734 174.700 -0.273 0.000 1.119 138 T CA -0.574 61.120 62.100 -0.676 0.000 1.007 138 T CB 1.051 69.006 68.868 -1.522 0.000 1.225 138 T HN 0.871 nan 8.240 nan 0.000 0.515 139 N N 0.567 119.106 118.700 -0.267 0.000 2.725 139 N HA 0.818 5.489 4.740 -0.115 0.000 0.312 139 N C -0.668 174.726 175.510 -0.194 0.000 1.295 139 N CA -0.201 52.767 53.050 -0.138 0.000 0.914 139 N CB 1.121 39.565 38.487 -0.073 0.000 1.177 139 N HN 0.912 nan 8.380 nan 0.000 0.601 140 S N -1.923 113.711 115.700 -0.111 0.000 2.683 140 S HA 0.402 4.803 4.470 -0.115 0.000 0.269 140 S C -0.816 173.755 174.600 -0.048 0.000 1.165 140 S CA -1.072 57.072 58.200 -0.093 0.000 0.840 140 S CB 0.144 63.309 63.200 -0.059 0.000 1.169 140 S HN 0.646 nan 8.310 nan 0.000 0.490 141 I N 1.549 122.102 120.570 -0.028 0.000 2.882 141 I HA 0.511 4.612 4.170 -0.115 0.000 0.286 141 I C 0.885 177.000 176.117 -0.002 0.000 1.139 141 I CA -0.326 60.957 61.300 -0.030 0.000 1.379 141 I CB 1.038 39.019 38.000 -0.032 0.000 1.410 141 I HN 0.966 nan 8.210 nan 0.000 0.594 142 A N 7.536 130.355 122.820 -0.002 0.000 2.500 142 A HA 0.400 4.651 4.320 -0.115 0.000 0.285 142 A C -0.181 177.425 177.584 0.037 0.000 1.183 142 A CA -0.040 52.011 52.037 0.025 0.000 0.851 142 A CB -0.933 18.079 19.000 0.019 0.000 1.091 142 A HN 0.600 nan 8.150 nan 0.000 0.521 146 P HA -0.036 nan 4.420 nan 0.000 0.269 146 P C 0.056 177.503 177.300 0.245 0.000 1.215 146 P CA -0.177 63.034 63.100 0.184 0.000 0.780 146 P CB 1.117 32.895 31.700 0.129 0.000 0.898 147 W N 2.237 123.615 121.300 0.129 0.000 2.443 147 W HA 0.105 4.701 4.660 -0.106 0.000 0.335 147 W C 0.857 177.441 176.519 0.110 0.000 1.382 147 W CA 1.662 59.109 57.345 0.169 0.000 1.305 147 W CB -0.217 29.395 29.460 0.253 0.000 1.283 147 W HN 0.870 nan 8.180 nan 0.000 0.567 148 G N 3.068 111.518 108.800 -0.584 0.000 2.218 148 G HA2 -0.126 3.765 3.960 -0.115 0.000 0.216 148 G HA3 -0.126 3.765 3.960 -0.115 0.000 0.216 148 G C -0.195 174.527 174.900 -0.296 0.000 0.994 148 G CA 0.008 44.810 45.100 -0.498 0.000 0.637 148 G HN 1.061 nan 8.290 nan 0.000 0.505 149 A N -0.031 122.675 122.820 -0.190 0.000 2.299 149 A HA 0.857 5.108 4.320 -0.115 0.000 0.332 149 A C 0.896 178.398 177.584 -0.137 0.000 1.131 149 A CA 0.463 52.427 52.037 -0.123 0.000 0.844 149 A CB 1.013 19.991 19.000 -0.037 0.000 1.251 149 A HN 0.914 nan 8.150 nan 0.000 0.486 150 K N -0.210 120.131 120.400 -0.098 0.000 2.402 150 K HA 0.263 4.514 4.320 -0.115 0.000 0.203 150 K C 0.190 176.787 176.600 -0.005 0.000 1.077 150 K CA 0.111 56.352 56.287 -0.078 0.000 1.051 150 K CB 0.518 32.961 32.500 -0.096 0.000 0.907 150 K HN 0.609 nan 8.250 nan 0.000 0.554 151 E N 1.072 121.274 120.200 0.003 0.000 2.191 151 E HA 0.241 4.522 4.350 -0.115 0.000 0.274 151 E C -1.053 175.576 176.600 0.048 0.000 0.948 151 E CA -0.997 55.418 56.400 0.026 0.000 0.802 151 E CB 1.456 31.163 29.700 0.012 0.000 1.137 151 E HN 0.231 nan 8.360 nan 0.000 0.397 152 C N 4.002 123.338 119.300 0.061 0.000 2.627 152 C HA 0.327 4.718 4.460 -0.115 0.000 0.404 152 C C 0.955 175.978 174.990 0.054 0.000 1.340 152 C CA -0.394 58.669 59.018 0.075 0.000 1.758 152 C CB -0.656 27.134 27.740 0.083 0.000 2.501 152 C HN 0.689 nan 8.230 nan 0.000 0.588 153 R N 1.519 122.055 120.500 0.060 0.000 2.504 153 R HA 0.349 4.620 4.340 -0.115 0.000 0.341 153 R C -0.774 175.556 176.300 0.050 0.000 0.905 153 R CA -0.108 56.019 56.100 0.044 0.000 1.133 153 R CB 0.066 30.389 30.300 0.038 0.000 1.704 153 R HN 0.576 nan 8.270 nan 0.000 0.503 154 I N -0.848 119.763 120.570 0.068 0.000 3.002 154 I HA 0.581 4.682 4.170 -0.115 0.000 0.310 154 I C 0.318 176.481 176.117 0.075 0.000 1.087 154 I CA -0.875 60.467 61.300 0.069 0.000 1.017 154 I CB 2.040 40.093 38.000 0.088 0.000 1.226 154 I HN 0.048 nan 8.210 nan 0.000 0.443 155 G N 0.120 108.956 108.800 0.061 0.000 2.509 155 G HA2 0.474 4.365 3.960 -0.115 0.000 0.328 155 G HA3 0.474 4.365 3.960 -0.115 0.000 0.328 155 G C 0.433 175.383 174.900 0.083 0.000 1.194 155 G CA 0.132 45.271 45.100 0.066 0.000 0.967 155 G HN 0.632 nan 8.290 nan 0.000 0.488 156 T N -1.913 112.707 114.554 0.111 0.000 3.118 156 T HA -0.034 4.247 4.350 -0.115 0.000 0.260 156 T C 0.876 175.626 174.700 0.084 0.000 1.139 156 T CA 0.189 62.364 62.100 0.124 0.000 1.085 156 T CB -0.616 68.372 68.868 0.201 0.000 0.934 156 T HN 0.693 nan 8.240 nan 0.000 0.518 157 N N 2.921 121.648 118.700 0.045 0.000 2.985 157 N HA -0.108 4.563 4.740 -0.115 0.000 0.303 157 N C -2.707 172.854 175.510 0.085 0.000 1.067 157 N CA -0.572 52.497 53.050 0.032 0.000 0.835 157 N CB -0.546 37.952 38.487 0.019 0.000 0.965 157 N HN 0.417 nan 8.380 nan 0.000 0.616 158 P HA 0.013 nan 4.420 nan 0.000 0.267 158 P C -0.168 177.312 177.300 0.299 0.000 1.205 158 P CA 0.173 63.413 63.100 0.234 0.000 0.765 158 P CB 0.726 32.629 31.700 0.337 0.000 0.828 159 L N 4.795 126.141 121.223 0.206 0.000 2.287 159 L HA 0.462 4.733 4.340 -0.115 0.000 0.287 159 L C -0.766 176.227 176.870 0.204 0.000 1.022 159 L CA -0.825 54.139 54.840 0.207 0.000 0.814 159 L CB 0.720 42.806 42.059 0.045 0.000 1.217 159 L HN 0.244 nan 8.230 nan 0.000 0.420 160 I N 5.100 125.819 120.570 0.250 0.000 2.441 160 I HA 0.467 4.568 4.170 -0.115 0.000 0.295 160 I C -0.500 175.719 176.117 0.171 0.000 0.994 160 I CA -0.491 60.916 61.300 0.179 0.000 1.144 160 I CB 2.048 40.122 38.000 0.123 0.000 1.314 160 I HN 0.133 nan 8.210 nan 0.000 0.445 161 V N 5.015 125.013 119.914 0.140 0.000 2.567 161 V HA 0.822 4.874 4.120 -0.115 0.000 0.298 161 V C -0.461 175.703 176.094 0.117 0.000 1.047 161 V CA -0.637 61.737 62.300 0.124 0.000 0.880 161 V CB 1.501 33.385 31.823 0.102 0.000 1.009 161 V HN 0.833 nan 8.190 nan 0.000 0.429 162 A N 6.324 129.206 122.820 0.103 0.000 2.355 162 A HA 0.958 5.209 4.320 -0.115 0.000 0.317 162 A C -0.963 176.646 177.584 0.042 0.000 1.094 162 A CA -0.550 51.537 52.037 0.083 0.000 0.764 162 A CB 1.209 20.255 19.000 0.076 0.000 1.230 162 A HN 0.598 nan 8.150 nan 0.000 0.448 163 I N 2.948 123.530 120.570 0.020 0.000 2.441 163 I HA 0.360 4.461 4.170 -0.115 0.000 0.295 163 I C -2.127 173.955 176.117 -0.057 0.000 0.994 163 I CA -2.481 58.819 61.300 -0.000 0.000 1.144 163 I CB 1.641 39.654 38.000 0.021 0.000 1.314 163 I HN 0.409 nan 8.210 nan 0.000 0.445 164 P HA 0.040 nan 4.420 nan 0.000 0.238 164 P C 0.044 177.286 177.300 -0.096 0.000 1.714 164 P CA 0.091 63.124 63.100 -0.112 0.000 0.908 164 P CB -0.330 31.312 31.700 -0.097 0.000 1.893 165 S N -0.694 114.957 115.700 -0.080 0.000 2.738 165 S HA 0.559 4.960 4.470 -0.115 0.000 0.284 165 S C 0.072 174.624 174.600 -0.080 0.000 1.146 165 S CA -0.422 57.750 58.200 -0.048 0.000 0.997 165 S CB 0.601 63.809 63.200 0.012 0.000 1.081 165 S HN 0.050 nan 8.310 nan 0.000 0.553 166 T N 3.026 117.547 114.554 -0.055 0.000 2.833 166 T HA 0.549 4.830 4.350 -0.115 0.000 0.297 166 T C -2.308 172.345 174.700 -0.079 0.000 1.015 166 T CA -0.831 61.221 62.100 -0.079 0.000 0.963 166 T CB 1.133 69.966 68.868 -0.059 0.000 0.955 166 T HN 0.636 nan 8.240 nan 0.000 0.449 167 P HA 0.425 nan 4.420 nan 0.000 0.277 167 P C -0.068 177.096 177.300 -0.227 0.000 1.271 167 P CA -0.723 62.234 63.100 -0.239 0.000 0.795 167 P CB 0.966 32.469 31.700 -0.328 0.000 1.101 168 I N 0.491 120.919 120.570 -0.237 0.000 2.741 168 I HA -0.036 4.065 4.170 -0.115 0.000 0.288 168 I C 1.016 177.154 176.117 0.035 0.000 1.192 168 I CA 0.929 62.073 61.300 -0.260 0.000 1.426 168 I CB -0.078 37.405 38.000 -0.861 0.000 1.367 168 I HN 0.342 nan 8.210 nan 0.000 0.563 179 S N 0.753 116.555 115.700 0.170 0.000 2.593 179 S HA 0.274 4.675 4.470 -0.115 0.000 0.269 179 S C 0.630 175.308 174.600 0.131 0.000 1.334 179 S CA -0.333 57.973 58.200 0.177 0.000 1.015 179 S CB 0.646 63.998 63.200 0.254 0.000 0.912 179 S HN 0.602 nan 8.310 nan 0.000 0.541 180 Y N 2.188 122.596 120.300 0.181 0.000 2.207 180 Y HA 0.059 4.539 4.550 -0.116 0.000 0.287 180 Y C 2.217 178.180 175.900 0.104 0.000 1.156 180 Y CA 1.374 59.558 58.100 0.139 0.000 1.182 180 Y CB -0.954 37.592 38.460 0.144 0.000 0.979 180 Y HN 0.938 nan 8.280 nan 0.000 0.521 184 E N 1.281 121.508 120.200 0.044 0.000 2.072 184 E HA -0.135 4.146 4.350 -0.115 0.000 0.191 184 E C 1.867 178.483 176.600 0.026 0.000 0.985 184 E CA 1.771 58.202 56.400 0.051 0.000 0.801 184 E CB 0.290 30.042 29.700 0.087 0.000 0.750 184 E HN 0.255 nan 8.360 nan 0.000 0.452 185 V N 1.609 121.537 119.914 0.023 0.000 2.287 185 V HA -0.307 3.744 4.120 -0.115 0.000 0.248 185 V C 1.911 177.989 176.094 -0.025 0.000 1.053 185 V CA 2.305 64.609 62.300 0.007 0.000 1.027 185 V CB -0.803 31.031 31.823 0.019 0.000 0.646 185 V HN 0.316 nan 8.190 nan 0.000 0.447 186 N N -0.181 118.491 118.700 -0.048 0.000 2.120 186 N HA -0.179 4.493 4.740 -0.115 0.000 0.188 186 N C 1.931 177.406 175.510 -0.058 0.000 1.024 186 N CA 1.538 54.543 53.050 -0.076 0.000 0.852 186 N CB -0.357 38.046 38.487 -0.141 0.000 1.003 186 N HN 0.446 nan 8.380 nan 0.000 0.424 187 R N 1.014 121.488 120.500 -0.043 0.000 2.080 187 R HA -0.091 4.180 4.340 -0.115 0.000 0.236 187 R C 1.833 178.124 176.300 -0.015 0.000 1.137 187 R CA 1.275 57.360 56.100 -0.025 0.000 0.943 187 R CB -0.489 29.808 30.300 -0.005 0.000 0.846 187 R HN 0.191 nan 8.270 nan 0.000 0.431 188 L N 0.410 121.629 121.223 -0.007 0.000 2.079 188 L HA -0.147 4.124 4.340 -0.115 0.000 0.210 188 L C 2.581 179.440 176.870 -0.018 0.000 1.081 188 L CA 1.401 56.239 54.840 -0.003 0.000 0.752 188 L CB -0.503 41.560 42.059 0.006 0.000 0.896 188 L HN 0.382 nan 8.230 nan 0.000 0.433 189 A N -0.307 122.494 122.820 -0.031 0.000 2.208 189 A HA 0.249 4.500 4.320 -0.115 0.000 0.209 189 A C 1.722 179.285 177.584 -0.035 0.000 1.161 189 A CA 0.659 52.672 52.037 -0.040 0.000 0.782 189 A CB -0.607 18.362 19.000 -0.052 0.000 0.816 189 A HN 0.521 nan 8.150 nan 0.000 0.477 190 G N 0.241 109.022 108.800 -0.031 0.000 2.273 190 G HA2 -0.293 3.599 3.960 -0.115 0.000 0.280 190 G HA3 -0.293 3.599 3.960 -0.115 0.000 0.280 190 G C 0.074 174.952 174.900 -0.037 0.000 1.047 190 G CA 0.533 45.616 45.100 -0.029 0.000 0.869 190 G HN 1.157 nan 8.290 nan 0.000 0.502 191 R N -1.384 119.087 120.500 -0.050 0.000 2.740 191 R HA 0.749 5.020 4.340 -0.115 0.000 0.282 191 R C -0.087 176.164 176.300 -0.082 0.000 0.969 191 R CA -1.181 54.884 56.100 -0.059 0.000 0.918 191 R CB 1.359 31.624 30.300 -0.059 0.000 1.175 191 R HN 0.062 nan 8.270 nan 0.000 0.464 192 Q N 1.640 121.391 119.800 -0.081 0.000 2.396 192 Q HA 0.280 4.551 4.340 -0.115 0.000 0.221 192 Q C 0.027 175.929 176.000 -0.163 0.000 1.025 192 Q CA -0.488 55.251 55.803 -0.106 0.000 0.946 192 Q CB 0.698 29.392 28.738 -0.074 0.000 1.224 192 Q HN 0.542 nan 8.270 nan 0.000 0.539 193 L N 3.048 124.131 121.223 -0.234 0.000 2.397 193 L HA 0.110 4.381 4.340 -0.115 0.000 0.271 193 L C -1.122 175.652 176.870 -0.160 0.000 1.148 193 L CA -1.365 53.240 54.840 -0.393 0.000 0.825 193 L CB 0.293 41.971 42.059 -0.635 0.000 1.117 193 L HN 0.435 nan 8.230 nan 0.000 0.456 194 P HA -0.053 nan 4.420 nan 0.000 0.234 194 P C 0.001 177.369 177.300 0.113 0.000 1.167 194 P CA 0.794 63.931 63.100 0.060 0.000 0.763 194 P CB 0.545 32.311 31.700 0.111 0.000 0.835 195 V N -0.670 119.354 119.914 0.183 0.000 3.278 195 V HA 0.179 4.230 4.120 -0.115 0.000 0.288 195 V C -1.579 174.628 176.094 0.189 0.000 1.514 195 V CA -0.858 61.537 62.300 0.159 0.000 1.051 195 V CB 2.100 33.999 31.823 0.127 0.000 1.163 195 V HN -0.309 nan 8.190 nan 0.000 0.458 196 D N 2.877 123.329 120.400 0.087 0.000 2.586 196 D HA 0.334 4.905 4.640 -0.115 0.000 0.234 196 D C 0.723 177.068 176.300 0.075 0.000 1.132 196 D CA 1.348 55.369 54.000 0.034 0.000 0.860 196 D CB 1.278 42.075 40.800 -0.006 0.000 1.159 196 D HN 0.930 nan 8.370 nan 0.000 0.490 197 G N 0.986 109.823 108.800 0.062 0.000 3.695 197 G HA2 0.525 4.416 3.960 -0.115 0.000 0.277 197 G HA3 0.525 4.416 3.960 -0.115 0.000 0.277 197 G C 0.449 175.333 174.900 -0.025 0.000 1.001 197 G CA 0.170 45.353 45.100 0.138 0.000 0.837 197 G HN 0.763 nan 8.290 nan 0.000 0.492 198 G N -0.583 108.124 108.800 -0.154 0.000 2.328 198 G HA2 0.410 4.301 3.960 -0.115 0.000 0.299 198 G HA3 0.410 4.301 3.960 -0.115 0.000 0.299 198 G C -1.596 173.146 174.900 -0.264 0.000 1.435 198 G CA -0.997 44.005 45.100 -0.164 0.000 0.865 198 G HN 0.085 nan 8.290 nan 0.000 0.601 199 F N 0.876 120.878 119.950 0.085 0.000 2.432 199 F HA 0.550 5.007 4.527 -0.117 0.000 0.329 199 F C 0.775 176.608 175.800 0.056 0.000 1.076 199 F CA -0.357 57.687 58.000 0.073 0.000 1.018 199 F CB 1.770 40.810 39.000 0.066 0.000 1.201 199 F HN 0.670 nan 8.300 nan 0.000 0.489 200 D N -0.619 119.921 120.400 0.233 0.000 2.478 200 D HA 0.140 4.711 4.640 -0.115 0.000 0.274 200 D C 0.173 176.550 176.300 0.129 0.000 1.234 200 D CA -0.415 53.670 54.000 0.141 0.000 1.069 200 D CB 0.228 41.087 40.800 0.098 0.000 1.113 200 D HN 0.480 nan 8.370 nan 0.000 0.571 201 D N -1.132 119.320 120.400 0.086 0.000 2.263 201 D HA -0.109 4.462 4.640 -0.115 0.000 0.208 201 D C 1.143 177.473 176.300 0.049 0.000 0.971 201 D CA 0.964 55.001 54.000 0.062 0.000 0.867 201 D CB 0.077 40.905 40.800 0.047 0.000 0.929 201 D HN 0.375 nan 8.370 nan 0.000 0.492 202 E N -0.459 119.776 120.200 0.058 0.000 2.478 202 E HA 0.144 4.425 4.350 -0.115 0.000 0.194 202 E C 1.493 178.122 176.600 0.048 0.000 1.045 202 E CA 0.599 57.026 56.400 0.045 0.000 0.868 202 E CB 0.222 29.951 29.700 0.048 0.000 0.885 202 E HN 0.268 nan 8.360 nan 0.000 0.505 203 G N 1.846 110.696 108.800 0.083 0.000 2.142 203 G HA2 -0.199 3.692 3.960 -0.115 0.000 0.225 203 G HA3 -0.199 3.692 3.960 -0.115 0.000 0.225 203 G C -0.235 174.809 174.900 0.241 0.000 1.015 203 G CA -0.236 44.909 45.100 0.075 0.000 0.716 203 G HN 0.140 nan 8.290 nan 0.000 0.508 204 N N 0.036 118.900 118.700 0.274 0.000 2.399 204 N HA 0.477 5.148 4.740 -0.115 0.000 0.295 204 N C 0.601 176.257 175.510 0.243 0.000 1.048 204 N CA -0.590 52.617 53.050 0.261 0.000 0.886 204 N CB 1.517 40.087 38.487 0.139 0.000 1.185 204 N HN 0.204 nan 8.380 nan 0.000 0.487 205 L N 1.268 122.585 121.223 0.156 0.000 2.584 205 L HA 0.020 4.291 4.340 -0.115 0.000 0.272 205 L C 1.210 178.064 176.870 -0.028 0.000 1.195 205 L CA 0.722 55.514 54.840 -0.081 0.000 0.920 205 L CB 0.111 42.145 42.059 -0.043 0.000 1.173 205 L HN 0.463 nan 8.230 nan 0.000 0.489 206 T N 2.400 116.916 114.554 -0.063 0.000 2.907 206 T HA 0.400 4.681 4.350 -0.115 0.000 0.290 206 T C 0.317 174.990 174.700 -0.045 0.000 1.066 206 T CA -0.687 61.398 62.100 -0.025 0.000 1.012 206 T CB 1.523 70.392 68.868 0.002 0.000 1.184 206 T HN 0.636 nan 8.240 nan 0.000 0.522 207 K N 0.814 121.189 120.400 -0.042 0.000 2.469 207 K HA 0.216 4.468 4.320 -0.115 0.000 0.204 207 K C -0.062 176.481 176.600 -0.095 0.000 1.047 207 K CA -0.110 56.133 56.287 -0.073 0.000 1.072 207 K CB 0.769 33.235 32.500 -0.057 0.000 0.863 207 K HN 0.550 nan 8.250 nan 0.000 0.530 208 E N 2.146 122.309 120.200 -0.062 0.000 2.044 208 E HA 0.091 4.372 4.350 -0.115 0.000 0.282 208 E C -2.125 174.441 176.600 -0.058 0.000 1.031 208 E CA -2.461 53.906 56.400 -0.054 0.000 0.824 208 E CB 0.979 30.665 29.700 -0.022 0.000 1.076 208 E HN -0.115 nan 8.360 nan 0.000 0.395 209 P HA -0.212 nan 4.420 nan 0.000 0.215 209 P C 1.163 178.454 177.300 -0.014 0.000 1.163 209 P CA 1.735 64.790 63.100 -0.075 0.000 0.894 209 P CB 0.146 31.794 31.700 -0.088 0.000 0.791 210 G N -0.586 108.212 108.800 -0.002 0.000 2.440 210 G HA2 -0.262 3.629 3.960 -0.115 0.000 0.218 210 G HA3 -0.262 3.629 3.960 -0.115 0.000 0.218 210 G C 1.631 176.555 174.900 0.039 0.000 1.154 210 G CA 0.989 46.103 45.100 0.024 0.000 0.767 210 G HN 0.168 nan 8.290 nan 0.000 0.552 211 V N 1.336 121.268 119.914 0.030 0.000 2.287 211 V HA -0.204 3.847 4.120 -0.115 0.000 0.248 211 V C 2.805 178.940 176.094 0.068 0.000 1.053 211 V CA 1.832 64.159 62.300 0.045 0.000 1.027 211 V CB -0.442 31.404 31.823 0.037 0.000 0.646 211 V HN 0.425 nan 8.190 nan 0.000 0.447 212 I N -0.270 120.336 120.570 0.059 0.000 2.315 212 I HA -0.217 3.884 4.170 -0.115 0.000 0.248 212 I C 2.488 178.700 176.117 0.158 0.000 1.117 212 I CA 1.483 62.834 61.300 0.085 0.000 1.404 212 I CB -0.502 37.510 38.000 0.019 0.000 1.071 212 I HN 0.374 nan 8.210 nan 0.000 0.419 213 E N 0.945 121.238 120.200 0.154 0.000 2.153 213 E HA -0.196 4.085 4.350 -0.115 0.000 0.194 213 E C 2.073 178.778 176.600 0.175 0.000 0.988 213 E CA 0.958 57.496 56.400 0.231 0.000 0.811 213 E CB 0.075 29.876 29.700 0.168 0.000 0.746 213 E HN 0.465 nan 8.360 nan 0.000 0.466 214 K N 0.544 121.017 120.400 0.122 0.000 2.166 214 K HA -0.036 4.216 4.320 -0.115 0.000 0.201 214 K C 1.660 178.317 176.600 0.095 0.000 1.052 214 K CA 1.061 57.404 56.287 0.092 0.000 0.969 214 K CB 0.013 32.553 32.500 0.067 0.000 0.761 214 K HN 0.113 nan 8.250 nan 0.000 0.459 215 N N 0.711 119.477 118.700 0.110 0.000 2.412 215 N HA -0.048 4.623 4.740 -0.115 0.000 0.184 215 N C -0.012 175.581 175.510 0.139 0.000 1.101 215 N CA 0.115 53.230 53.050 0.107 0.000 0.881 215 N CB -0.032 38.517 38.487 0.104 0.000 0.969 215 N HN 0.010 nan 8.380 nan 0.000 0.459 216 R N -0.514 120.102 120.500 0.194 0.000 3.863 216 R HA -0.184 4.087 4.340 -0.115 0.000 0.313 216 R C -0.613 175.846 176.300 0.264 0.000 1.202 216 R CA 0.706 56.975 56.100 0.282 0.000 0.852 216 R CB -1.963 28.455 30.300 0.198 0.000 1.292 216 R HN 0.453 nan 8.270 nan 0.000 0.519 217 R N 1.097 121.731 120.500 0.223 0.000 4.680 217 R HA 0.244 4.515 4.340 -0.115 0.000 0.222 217 R C 0.613 177.074 176.300 0.270 0.000 1.803 217 R CA -0.189 56.065 56.100 0.257 0.000 1.560 217 R CB 0.043 30.511 30.300 0.280 0.000 1.412 217 R HN 0.228 nan 8.270 nan 0.000 0.815 218 I N 1.765 122.452 120.570 0.195 0.000 2.648 218 I HA -0.063 4.038 4.170 -0.115 0.000 0.284 218 I C 0.019 176.207 176.117 0.120 0.000 1.153 218 I CA -0.280 61.057 61.300 0.062 0.000 1.426 218 I CB 0.511 38.423 38.000 -0.146 0.000 1.381 218 I HN 0.190 nan 8.210 nan 0.000 0.571 219 L N 10.291 131.536 121.223 0.036 0.000 2.367 219 L HA 0.446 4.717 4.340 -0.115 0.000 0.275 219 L C -2.225 174.627 176.870 -0.030 0.000 1.129 219 L CA -1.044 53.813 54.840 0.028 0.000 0.839 219 L CB 0.429 42.396 42.059 -0.153 0.000 1.133 219 L HN 0.439 nan 8.230 nan 0.000 0.453 223 Y N -1.261 118.638 120.300 -0.668 0.000 2.865 223 Y HA -0.418 4.064 4.550 -0.114 0.000 0.468 223 Y C 2.282 177.624 175.900 -0.931 0.000 1.177 223 Y CA 2.132 59.653 58.100 -0.966 0.000 2.596 223 Y CB -1.548 36.001 38.460 -1.519 0.000 1.207 223 Y HN 0.500 nan 8.280 nan 0.000 0.627 224 W N 1.053 121.822 121.300 -0.886 0.000 2.421 224 W HA 0.085 4.676 4.660 -0.115 0.000 0.270 224 W C 1.680 178.062 176.519 -0.228 0.000 1.233 224 W CA 1.320 58.293 57.345 -0.621 0.000 1.226 224 W CB -0.625 28.445 29.460 -0.651 0.000 1.121 224 W HN 0.179 nan 8.180 nan 0.000 0.579 225 K N 0.659 120.842 120.400 -0.363 0.000 2.062 225 K HA 0.001 4.252 4.320 -0.115 0.000 0.205 225 K C 2.585 179.115 176.600 -0.117 0.000 1.051 225 K CA 1.500 57.699 56.287 -0.147 0.000 0.941 225 K CB -0.843 31.520 32.500 -0.227 0.000 0.719 225 K HN 0.348 nan 8.250 nan 0.000 0.440 226 G N 0.495 109.186 108.800 -0.181 0.000 2.422 226 G HA2 -0.242 3.649 3.960 -0.115 0.000 0.218 226 G HA3 -0.242 3.649 3.960 -0.115 0.000 0.218 226 G C 1.518 176.396 174.900 -0.035 0.000 1.140 226 G CA 0.858 45.886 45.100 -0.120 0.000 0.775 226 G HN 0.277 nan 8.290 nan 0.000 0.545 227 S N 0.318 116.027 115.700 0.016 0.000 2.356 227 S HA 0.129 4.530 4.470 -0.115 0.000 0.223 227 S C 1.742 176.393 174.600 0.084 0.000 1.032 227 S CA 1.191 59.457 58.200 0.110 0.000 1.005 227 S CB -0.748 62.602 63.200 0.252 0.000 0.867 227 S HN 0.529 nan 8.310 nan 0.000 0.449 231 I N 3.499 124.069 120.570 -0.001 0.000 2.142 231 I HA -0.132 3.969 4.170 -0.115 0.000 0.240 231 I C 2.488 178.600 176.117 -0.009 0.000 1.078 231 I CA 1.973 63.278 61.300 0.009 0.000 1.343 231 I CB -0.511 37.507 38.000 0.029 0.000 1.046 231 I HN 0.466 nan 8.210 nan 0.000 0.405 232 V N -0.459 119.436 119.914 -0.032 0.000 2.392 232 V HA -0.240 3.811 4.120 -0.115 0.000 0.249 232 V C 2.288 178.340 176.094 -0.071 0.000 1.059 232 V CA 1.565 63.838 62.300 -0.045 0.000 1.051 232 V CB -1.057 30.726 31.823 -0.066 0.000 0.658 232 V HN 0.372 nan 8.190 nan 0.000 0.455 233 L N 0.455 121.585 121.223 -0.156 0.000 2.083 233 L HA -0.056 4.215 4.340 -0.115 0.000 0.209 233 L C 1.731 178.646 176.870 0.075 0.000 1.083 233 L CA 1.593 56.287 54.840 -0.243 0.000 0.752 233 L CB -0.697 41.091 42.059 -0.451 0.000 0.899 233 L HN 0.488 nan 8.230 nan 0.000 0.433 237 A N 0.998 123.955 122.820 0.229 0.000 1.940 237 A HA -0.162 4.089 4.320 -0.115 0.000 0.219 237 A C 2.134 179.726 177.584 0.013 0.000 1.176 237 A CA 2.907 54.982 52.037 0.064 0.000 0.631 237 A CB -0.894 18.137 19.000 0.051 0.000 0.814 237 A HN 0.468 nan 8.150 nan 0.000 0.446 238 T N 0.174 114.748 114.554 0.034 0.000 2.812 238 T HA 0.014 4.295 4.350 -0.115 0.000 0.264 238 T C 1.838 176.548 174.700 0.018 0.000 1.042 238 T CA 1.248 63.357 62.100 0.014 0.000 1.140 238 T CB -0.305 68.573 68.868 0.016 0.000 0.870 238 T HN 0.348 nan 8.240 nan 0.000 0.445 239 L N 0.634 121.876 121.223 0.032 0.000 1.973 239 L HA -0.004 4.267 4.340 -0.115 0.000 0.208 239 L C 2.520 179.405 176.870 0.024 0.000 1.073 239 L CA 1.259 56.117 54.840 0.030 0.000 0.746 239 L CB -0.682 41.401 42.059 0.040 0.000 0.891 239 L HN 0.214 nan 8.230 nan 0.000 0.433 240 L N -0.285 120.955 121.223 0.029 0.000 2.187 240 L HA -0.192 4.080 4.340 -0.115 0.000 0.213 240 L C 2.427 179.304 176.870 0.012 0.000 1.100 240 L CA 1.568 56.419 54.840 0.019 0.000 0.765 240 L CB -0.618 41.448 42.059 0.012 0.000 0.904 240 L HN 0.447 nan 8.230 nan 0.000 0.437 241 S N -3.180 112.524 115.700 0.006 0.000 2.539 241 S HA -0.009 4.393 4.470 -0.115 0.000 0.221 241 S C 0.770 175.376 174.600 0.010 0.000 0.987 241 S CA -0.138 58.070 58.200 0.012 0.000 0.929 241 S CB 0.173 63.374 63.200 0.002 0.000 0.832 241 S HN 0.396 nan 8.310 nan 0.000 0.492 242 D N 1.316 121.720 120.400 0.007 0.000 2.686 242 D HA -0.106 4.466 4.640 -0.115 0.000 0.235 242 D C 0.322 176.624 176.300 0.003 0.000 1.160 242 D CA 1.158 55.161 54.000 0.005 0.000 0.645 242 D CB -1.341 39.461 40.800 0.003 0.000 1.039 242 D HN 0.676 nan 8.370 nan 0.000 0.423 243 G N -0.996 107.804 108.800 -0.000 0.000 3.107 243 G HA2 0.758 4.649 3.960 -0.115 0.000 0.232 243 G HA3 0.758 4.649 3.960 -0.115 0.000 0.232 243 G C -0.568 174.325 174.900 -0.012 0.000 1.339 243 G CA 0.044 45.141 45.100 -0.004 0.000 1.033 243 G HN 0.510 nan 8.290 nan 0.000 0.567 244 A N -0.165 122.643 122.820 -0.021 0.000 2.401 244 A HA 0.601 4.853 4.320 -0.115 0.000 0.259 244 A C 0.868 178.430 177.584 -0.037 0.000 1.103 244 A CA 0.350 52.367 52.037 -0.032 0.000 0.789 244 A CB 0.094 19.065 19.000 -0.048 0.000 1.035 244 A HN 1.481 nan 8.150 nan 0.000 0.491 245 S N 1.345 117.027 115.700 -0.030 0.000 2.719 245 S HA 0.421 4.823 4.470 -0.115 0.000 0.285 245 S C 1.127 175.706 174.600 -0.035 0.000 1.137 245 S CA -0.110 58.075 58.200 -0.024 0.000 1.012 245 S CB 0.663 63.857 63.200 -0.009 0.000 1.134 245 S HN 0.601 nan 8.310 nan 0.000 0.544 246 V N 1.242 121.141 119.914 -0.025 0.000 2.287 246 V HA -0.186 3.865 4.120 -0.115 0.000 0.248 246 V C 2.999 179.076 176.094 -0.028 0.000 1.053 246 V CA 2.444 64.728 62.300 -0.027 0.000 1.027 246 V CB -1.839 29.980 31.823 -0.007 0.000 0.646 246 V HN 0.981 nan 8.190 nan 0.000 0.447 247 A N -0.395 122.415 122.820 -0.017 0.000 1.865 247 A HA -0.313 3.938 4.320 -0.115 0.000 0.217 247 A C 2.287 179.853 177.584 -0.029 0.000 1.191 247 A CA 2.260 54.287 52.037 -0.016 0.000 0.623 247 A CB -0.598 18.398 19.000 -0.007 0.000 0.826 247 A HN 0.642 nan 8.150 nan 0.000 0.444 248 E N -0.384 119.796 120.200 -0.033 0.000 2.031 248 E HA -0.150 4.131 4.350 -0.115 0.000 0.193 248 E C 1.945 178.502 176.600 -0.071 0.000 0.994 248 E CA 1.614 57.989 56.400 -0.042 0.000 0.800 248 E CB -0.215 29.463 29.700 -0.036 0.000 0.752 248 E HN 0.276 nan 8.360 nan 0.000 0.447 249 V N 0.930 120.790 119.914 -0.091 0.000 2.231 249 V HA -0.343 3.709 4.120 -0.115 0.000 0.248 249 V C 2.449 178.454 176.094 -0.148 0.000 1.054 249 V CA 2.421 64.631 62.300 -0.150 0.000 1.015 249 V CB -1.004 30.732 31.823 -0.146 0.000 0.638 249 V HN 0.451 nan 8.190 nan 0.000 0.444 250 T N -0.552 113.946 114.554 -0.094 0.000 2.684 250 T HA -0.277 4.005 4.350 -0.115 0.000 0.267 250 T C 1.877 176.541 174.700 -0.060 0.000 1.036 250 T CA 1.936 63.994 62.100 -0.070 0.000 1.148 250 T CB -0.267 68.578 68.868 -0.039 0.000 0.863 250 T HN 0.591 nan 8.240 nan 0.000 0.436 251 Q N 0.264 120.035 119.800 -0.049 0.000 2.089 251 Q HA -0.034 4.237 4.340 -0.115 0.000 0.195 251 Q C 1.987 177.965 176.000 -0.037 0.000 0.963 251 Q CA 0.966 56.749 55.803 -0.034 0.000 0.834 251 Q CB 0.005 28.729 28.738 -0.023 0.000 0.906 251 Q HN 0.419 nan 8.270 nan 0.000 0.452 252 D N 0.387 120.758 120.400 -0.049 0.000 2.234 252 D HA 0.002 4.574 4.640 -0.115 0.000 0.205 252 D C 0.154 176.422 176.300 -0.053 0.000 0.962 252 D CA 0.609 54.585 54.000 -0.040 0.000 0.855 252 D CB 0.043 40.821 40.800 -0.036 0.000 0.951 252 D HN 0.091 nan 8.370 nan 0.000 0.500 253 N N -0.472 118.152 118.700 -0.127 0.000 2.466 253 N HA 0.106 4.778 4.740 -0.115 0.000 0.294 253 N C 1.052 176.493 175.510 -0.116 0.000 1.129 253 N CA -0.139 52.785 53.050 -0.209 0.000 0.931 253 N CB 1.876 39.962 38.487 -0.668 0.000 1.193 253 N HN -0.136 nan 8.380 nan 0.000 0.500 254 S N -0.716 115.015 115.700 0.052 0.000 2.406 254 S HA -0.002 4.399 4.470 -0.115 0.000 0.228 254 S C 0.398 175.061 174.600 0.106 0.000 1.020 254 S CA 0.850 59.118 58.200 0.113 0.000 0.965 254 S CB 0.194 63.504 63.200 0.184 0.000 0.798 254 S HN 0.635 nan 8.310 nan 0.000 0.488 255 D N 0.257 120.747 120.400 0.149 0.000 2.664 255 D HA 0.255 4.826 4.640 -0.115 0.000 0.292 255 D C -1.517 174.760 176.300 -0.038 0.000 1.214 255 D CA -0.750 53.325 54.000 0.126 0.000 0.932 255 D CB 1.605 42.565 40.800 0.268 0.000 1.420 255 D HN 0.167 nan 8.370 nan 0.000 0.471 256 E N 1.269 121.500 120.200 0.051 0.000 1.833 256 E HA 0.209 4.491 4.350 -0.115 0.000 0.258 256 E C -1.166 175.507 176.600 0.122 0.000 1.257 256 E CA 0.087 56.497 56.400 0.017 0.000 1.003 256 E CB -0.476 29.272 29.700 0.080 0.000 1.068 256 E HN 0.332 nan 8.360 nan 0.000 0.422 257 Y N -0.108 120.206 120.300 0.023 0.000 2.689 257 Y HA 0.540 5.021 4.550 -0.114 0.000 0.333 257 Y C 0.563 176.466 175.900 0.005 0.000 1.208 257 Y CA -0.950 57.164 58.100 0.024 0.000 1.055 257 Y CB 0.571 39.046 38.460 0.026 0.000 1.304 257 Y HN 0.194 nan 8.280 nan 0.000 0.455 258 G N 0.891 109.804 108.800 0.188 0.000 2.176 258 G HA2 -0.277 3.614 3.960 -0.115 0.000 0.252 258 G HA3 -0.277 3.614 3.960 -0.115 0.000 0.252 258 G C 0.029 174.917 174.900 -0.020 0.000 1.024 258 G CA 0.318 45.468 45.100 0.084 0.000 0.755 258 G HN 1.179 nan 8.290 nan 0.000 0.507 259 I N -2.199 118.347 120.570 -0.040 0.000 3.322 259 I HA 0.742 4.843 4.170 -0.115 0.000 0.296 259 I C 0.455 176.512 176.117 -0.100 0.000 1.101 259 I CA -0.639 60.603 61.300 -0.097 0.000 1.166 259 I CB 1.058 38.965 38.000 -0.156 0.000 1.475 259 I HN 0.044 nan 8.210 nan 0.000 0.665 260 S N 1.176 116.791 115.700 -0.141 0.000 2.482 260 S HA 0.531 4.932 4.470 -0.115 0.000 0.303 260 S C -0.817 173.621 174.600 -0.271 0.000 1.091 260 S CA -0.754 57.359 58.200 -0.146 0.000 1.057 260 S CB 1.620 64.763 63.200 -0.095 0.000 1.031 260 S HN 0.620 nan 8.310 nan 0.000 0.485 261 Q N 1.722 121.339 119.800 -0.304 0.000 2.389 261 Q HA 0.585 4.856 4.340 -0.115 0.000 0.277 261 Q C -1.339 174.277 176.000 -0.639 0.000 1.082 261 Q CA -0.856 54.608 55.803 -0.565 0.000 0.810 261 Q CB 1.996 30.390 28.738 -0.574 0.000 1.374 261 Q HN 0.425 nan 8.270 nan 0.000 0.422 262 I N 2.126 122.079 120.570 -1.027 0.000 2.433 262 I HA 0.468 4.569 4.170 -0.115 0.000 0.292 262 I C -0.987 174.498 176.117 -1.053 0.000 1.001 262 I CA -0.584 60.112 61.300 -1.007 0.000 1.119 262 I CB 0.975 38.064 38.000 -1.518 0.000 1.289 262 I HN 0.582 nan 8.210 nan 0.000 0.438 263 F N 6.376 126.137 119.950 -0.315 0.000 2.493 263 F HA 0.604 5.071 4.527 -0.101 0.000 0.329 263 F C 0.130 175.835 175.800 -0.158 0.000 1.126 263 F CA -0.521 57.366 58.000 -0.189 0.000 0.937 263 F CB 1.755 40.651 39.000 -0.174 0.000 1.146 263 F HN 0.134 nan 8.300 nan 0.000 0.442 264 I N 2.692 123.298 120.570 0.059 0.000 2.582 264 I HA 0.773 4.874 4.170 -0.115 0.000 0.292 264 I C -0.790 175.364 176.117 0.063 0.000 1.066 264 I CA -0.940 60.389 61.300 0.048 0.000 1.053 264 I CB 2.145 40.186 38.000 0.067 0.000 1.241 264 I HN 0.684 nan 8.210 nan 0.000 0.421 265 A N 7.257 130.096 122.820 0.031 0.000 2.393 265 A HA 0.892 5.143 4.320 -0.115 0.000 0.306 265 A C -1.019 176.610 177.584 0.075 0.000 1.050 265 A CA -0.432 51.616 52.037 0.018 0.000 0.724 265 A CB 1.229 20.148 19.000 -0.135 0.000 1.248 265 A HN 0.639 nan 8.150 nan 0.000 0.424 266 I N 1.504 122.167 120.570 0.156 0.000 2.466 266 I HA 0.310 4.411 4.170 -0.115 0.000 0.289 266 I C 0.140 176.424 176.117 0.279 0.000 1.026 266 I CA -0.424 60.982 61.300 0.178 0.000 1.078 266 I CB 2.025 40.098 38.000 0.121 0.000 1.249 266 I HN 0.847 nan 8.210 nan 0.000 0.429 267 E N 4.293 124.663 120.200 0.283 0.000 2.373 267 E HA 0.216 4.498 4.350 -0.115 0.000 0.267 267 E C -0.333 176.283 176.600 0.027 0.000 1.032 267 E CA -0.157 56.351 56.400 0.180 0.000 0.889 267 E CB 1.452 31.261 29.700 0.182 0.000 0.984 267 E HN 0.496 nan 8.360 nan 0.000 0.425 268 V N 3.642 123.504 119.914 -0.087 0.000 2.854 268 V HA -0.075 3.976 4.120 -0.115 0.000 0.236 268 V C 1.219 177.266 176.094 -0.078 0.000 1.157 268 V CA 0.513 62.773 62.300 -0.067 0.000 1.187 268 V CB -0.211 31.565 31.823 -0.078 0.000 0.949 268 V HN 0.663 nan 8.190 nan 0.000 0.488 269 D N 1.112 121.436 120.400 -0.126 0.000 2.203 269 D HA -0.202 4.369 4.640 -0.115 0.000 0.199 269 D C 1.957 178.219 176.300 -0.063 0.000 0.997 269 D CA 1.374 55.314 54.000 -0.100 0.000 0.863 269 D CB -0.148 40.574 40.800 -0.130 0.000 0.928 269 D HN 0.407 nan 8.370 nan 0.000 0.458 270 K N -0.357 120.013 120.400 -0.050 0.000 2.418 270 K HA 0.124 4.376 4.320 -0.115 0.000 0.195 270 K C 1.664 178.255 176.600 -0.016 0.000 1.035 270 K CA 0.166 56.437 56.287 -0.026 0.000 1.003 270 K CB 0.393 32.886 32.500 -0.012 0.000 0.793 270 K HN 0.202 nan 8.250 nan 0.000 0.494 271 L N 0.267 121.480 121.223 -0.016 0.000 2.590 271 L HA 0.332 4.603 4.340 -0.115 0.000 0.227 271 L C 0.551 177.413 176.870 -0.013 0.000 1.099 271 L CA 0.013 54.848 54.840 -0.008 0.000 0.872 271 L CB 0.553 42.612 42.059 0.001 0.000 1.088 271 L HN 0.084 nan 8.230 nan 0.000 0.479 272 I N -0.684 119.873 120.570 -0.022 0.000 2.753 272 I HA 0.190 4.292 4.170 -0.115 0.000 0.291 272 I C -1.364 174.734 176.117 -0.030 0.000 1.425 272 I CA -0.812 60.475 61.300 -0.023 0.000 1.039 272 I CB 2.035 40.022 38.000 -0.021 0.000 1.349 272 I HN -0.109 nan 8.210 nan 0.000 0.430 273 D N 5.301 125.684 120.400 -0.027 0.000 2.400 273 D HA 0.095 4.666 4.640 -0.115 0.000 0.238 273 D C 1.096 177.376 176.300 -0.034 0.000 1.157 273 D CA 0.351 54.333 54.000 -0.030 0.000 0.889 273 D CB 1.084 41.869 40.800 -0.024 0.000 1.199 273 D HN 0.781 nan 8.370 nan 0.000 0.436 274 G N 1.166 109.943 108.800 -0.038 0.000 2.440 274 G HA2 -0.171 3.720 3.960 -0.115 0.000 0.218 274 G HA3 -0.171 3.720 3.960 -0.115 0.000 0.218 274 G C -0.893 173.987 174.900 -0.033 0.000 1.154 274 G CA 0.499 45.574 45.100 -0.041 0.000 0.767 274 G HN 0.420 nan 8.290 nan 0.000 0.552 275 P HA -0.028 nan 4.420 nan 0.000 0.215 275 P C 2.082 179.370 177.300 -0.021 0.000 1.157 275 P CA 1.743 64.829 63.100 -0.022 0.000 0.863 275 P CB -0.238 31.450 31.700 -0.019 0.000 0.787 276 T N -0.361 114.180 114.554 -0.021 0.000 2.788 276 T HA -0.159 4.122 4.350 -0.115 0.000 0.268 276 T C 1.880 176.567 174.700 -0.021 0.000 1.044 276 T CA 0.948 63.036 62.100 -0.020 0.000 1.139 276 T CB -0.474 68.382 68.868 -0.019 0.000 0.867 276 T HN 0.108 nan 8.240 nan 0.000 0.454 277 R N 1.447 121.932 120.500 -0.025 0.000 2.073 277 R HA -0.145 4.126 4.340 -0.115 0.000 0.234 277 R C 1.484 177.770 176.300 -0.023 0.000 1.134 277 R CA 1.906 57.990 56.100 -0.027 0.000 0.952 277 R CB -0.477 29.801 30.300 -0.037 0.000 0.850 277 R HN 0.350 nan 8.270 nan 0.000 0.433 278 D N 0.397 120.783 120.400 -0.024 0.000 2.183 278 D HA -0.070 4.501 4.640 -0.115 0.000 0.203 278 D C 1.772 178.065 176.300 -0.012 0.000 0.969 278 D CA 1.242 55.231 54.000 -0.019 0.000 0.842 278 D CB -0.157 40.630 40.800 -0.022 0.000 0.957 278 D HN 0.379 nan 8.370 nan 0.000 0.484 279 A N 1.573 124.386 122.820 -0.013 0.000 1.855 279 A HA -0.165 4.086 4.320 -0.115 0.000 0.215 279 A C 2.112 179.690 177.584 -0.010 0.000 1.191 279 A CA 1.226 53.256 52.037 -0.010 0.000 0.613 279 A CB -0.339 18.653 19.000 -0.013 0.000 0.829 279 A HN 0.072 nan 8.150 nan 0.000 0.442 280 K N -0.378 120.014 120.400 -0.014 0.000 2.097 280 K HA 0.002 4.253 4.320 -0.115 0.000 0.206 280 K C 1.847 178.442 176.600 -0.010 0.000 1.049 280 K CA 1.212 57.489 56.287 -0.017 0.000 0.933 280 K CB -0.342 32.146 32.500 -0.020 0.000 0.717 280 K HN 0.431 nan 8.250 nan 0.000 0.442 281 L N 0.632 121.852 121.223 -0.004 0.000 2.141 281 L HA -0.187 4.084 4.340 -0.115 0.000 0.209 281 L C 2.594 179.476 176.870 0.020 0.000 1.094 281 L CA 0.903 55.748 54.840 0.007 0.000 0.763 281 L CB -0.189 41.873 42.059 0.005 0.000 0.908 281 L HN 0.185 nan 8.230 nan 0.000 0.437 282 Q N 0.366 120.176 119.800 0.015 0.000 2.119 282 Q HA -0.204 4.067 4.340 -0.115 0.000 0.201 282 Q C 2.214 178.234 176.000 0.032 0.000 0.972 282 Q CA 1.472 57.290 55.803 0.026 0.000 0.847 282 Q CB -0.102 28.646 28.738 0.017 0.000 0.903 282 Q HN 0.231 nan 8.270 nan 0.000 0.433 283 R N -0.531 119.979 120.500 0.018 0.000 2.092 283 R HA -0.007 4.264 4.340 -0.115 0.000 0.231 283 R C 0.500 176.825 176.300 0.043 0.000 1.119 283 R CA 0.491 56.602 56.100 0.018 0.000 0.970 283 R CB -0.183 30.104 30.300 -0.022 0.000 0.864 283 R HN 0.254 nan 8.270 nan 0.000 0.440 287 Y N 1.888 122.184 120.300 -0.007 0.000 2.293 287 Y HA -0.120 4.359 4.550 -0.118 0.000 0.291 287 Y C 1.981 177.872 175.900 -0.016 0.000 1.137 287 Y CA 1.430 59.524 58.100 -0.010 0.000 1.202 287 Y CB 0.349 38.803 38.460 -0.009 0.000 0.990 287 Y HN -0.143 nan 8.280 nan 0.000 0.537 288 V N -0.578 119.355 119.914 0.033 0.000 2.273 288 V HA -0.257 3.794 4.120 -0.115 0.000 0.242 288 V C 2.511 178.558 176.094 -0.079 0.000 1.035 288 V CA 2.215 64.483 62.300 -0.053 0.000 1.013 288 V CB -1.128 30.680 31.823 -0.026 0.000 0.652 288 V HN 0.604 nan 8.190 nan 0.000 0.452 289 T N -0.708 113.819 114.554 -0.045 0.000 2.929 289 T HA -0.148 4.133 4.350 -0.115 0.000 0.271 289 T C 1.706 176.379 174.700 -0.045 0.000 1.085 289 T CA 1.574 63.649 62.100 -0.042 0.000 1.125 289 T CB -0.496 68.363 68.868 -0.016 0.000 0.874 289 T HN 0.574 nan 8.240 nan 0.000 0.494 290 S N 0.795 116.463 115.700 -0.053 0.000 2.593 290 S HA 0.579 4.980 4.470 -0.115 0.000 0.217 290 S C 0.988 175.534 174.600 -0.091 0.000 0.966 290 S CA -0.255 57.912 58.200 -0.055 0.000 0.914 290 S CB -0.494 62.685 63.200 -0.034 0.000 0.776 290 S HN 0.809 nan 8.310 nan 0.000 0.523 291 A N 1.793 124.538 122.820 -0.125 0.000 2.406 291 A HA 0.328 4.579 4.320 -0.115 0.000 0.243 291 A C 0.519 178.050 177.584 -0.088 0.000 1.082 291 A CA -0.373 51.581 52.037 -0.139 0.000 0.786 291 A CB 0.094 18.997 19.000 -0.162 0.000 1.029 291 A HN 0.400 nan 8.150 nan 0.000 0.495 292 E N 1.230 121.383 120.200 -0.079 0.000 2.415 292 E HA 0.008 4.289 4.350 -0.115 0.000 0.260 292 E C -0.024 176.546 176.600 -0.050 0.000 1.016 292 E CA 0.397 56.764 56.400 -0.055 0.000 0.924 292 E CB 0.287 29.959 29.700 -0.047 0.000 0.961 292 E HN 0.461 nan 8.360 nan 0.000 0.459 293 R N 1.459 121.935 120.500 -0.040 0.000 2.543 293 R HA 0.144 4.415 4.340 -0.115 0.000 0.277 293 R C 1.137 177.418 176.300 -0.030 0.000 1.074 293 R CA 0.062 56.141 56.100 -0.036 0.000 1.076 293 R CB 0.486 30.768 30.300 -0.029 0.000 0.993 293 R HN 0.509 nan 8.270 nan 0.000 0.459 294 A N 1.719 124.521 122.820 -0.029 0.000 2.119 294 A HA -0.102 4.149 4.320 -0.115 0.000 0.217 294 A C 0.393 177.965 177.584 -0.019 0.000 1.153 294 A CA 1.095 53.117 52.037 -0.024 0.000 0.692 294 A CB -0.060 18.926 19.000 -0.023 0.000 0.799 294 A HN 0.697 nan 8.150 nan 0.000 0.458 295 D N -1.082 119.307 120.400 -0.020 0.000 2.479 295 D HA 0.197 4.768 4.640 -0.115 0.000 0.246 295 D C 0.756 177.047 176.300 -0.016 0.000 1.336 295 D CA -0.204 53.787 54.000 -0.016 0.000 0.967 295 D CB 0.833 41.624 40.800 -0.015 0.000 1.275 295 D HN 0.395 nan 8.370 nan 0.000 0.577 296 E N 2.198 122.389 120.200 -0.015 0.000 2.273 296 E HA -0.199 4.083 4.350 -0.115 0.000 0.198 296 E C 0.192 176.784 176.600 -0.013 0.000 1.002 296 E CA 0.776 57.168 56.400 -0.014 0.000 0.828 296 E CB -0.146 29.547 29.700 -0.012 0.000 0.747 296 E HN 0.234 nan 8.360 nan 0.000 0.491 297 N N 1.039 119.732 118.700 -0.012 0.000 2.455 297 N HA 0.066 4.737 4.740 -0.115 0.000 0.258 297 N C -0.765 174.738 175.510 -0.011 0.000 1.158 297 N CA 0.157 53.201 53.050 -0.011 0.000 0.893 297 N CB 0.944 39.426 38.487 -0.009 0.000 1.173 297 N HN 0.153 nan 8.380 nan 0.000 0.503 298 Q N 0.558 120.350 119.800 -0.014 0.000 2.821 298 Q HA 0.384 4.655 4.340 -0.115 0.000 0.217 298 Q C -1.510 174.479 176.000 -0.018 0.000 0.775 298 Q CA -0.288 55.506 55.803 -0.015 0.000 0.930 298 Q CB 0.678 29.407 28.738 -0.016 0.000 1.511 298 Q HN 0.263 nan 8.270 nan 0.000 0.457 299 A N 3.819 126.629 122.820 -0.016 0.000 2.425 299 A HA 0.521 4.773 4.320 -0.115 0.000 0.242 299 A C -0.069 177.500 177.584 -0.026 0.000 1.077 299 A CA -0.214 51.812 52.037 -0.019 0.000 0.781 299 A CB 0.246 19.239 19.000 -0.011 0.000 1.020 299 A HN 0.774 nan 8.150 nan 0.000 0.494 300 I N 1.378 121.928 120.570 -0.033 0.000 2.496 300 I HA 0.271 4.372 4.170 -0.115 0.000 0.285 300 I C 0.870 176.957 176.117 -0.051 0.000 1.080 300 I CA 0.192 61.464 61.300 -0.046 0.000 1.404 300 I CB 0.608 38.575 38.000 -0.055 0.000 1.403 300 I HN 0.788 nan 8.210 nan 0.000 0.539 301 R N 6.364 126.824 120.500 -0.067 0.000 2.599 301 R HA 0.683 4.954 4.340 -0.115 0.000 0.295 301 R C -1.478 174.729 176.300 -0.156 0.000 0.963 301 R CA -0.913 55.135 56.100 -0.087 0.000 0.883 301 R CB 1.271 31.537 30.300 -0.056 0.000 1.171 301 R HN 0.458 nan 8.270 nan 0.000 0.450 302 L N 3.399 124.437 121.223 -0.308 0.000 2.436 302 L HA 0.355 4.626 4.340 -0.115 0.000 0.265 302 L C -1.675 175.015 176.870 -0.299 0.000 1.168 302 L CA -2.118 52.468 54.840 -0.423 0.000 0.815 302 L CB 0.728 42.265 42.059 -0.870 0.000 1.109 302 L HN 0.522 nan 8.230 nan 0.000 0.462 303 P HA -0.001 nan 4.420 nan 0.000 0.263 303 P C 0.660 178.001 177.300 0.068 0.000 1.195 303 P CA 0.751 63.825 63.100 -0.044 0.000 0.762 303 P CB 0.957 32.656 31.700 -0.002 0.000 0.799 304 G N 2.842 111.651 108.800 0.015 0.000 2.253 304 G HA2 -0.313 3.579 3.960 -0.115 0.000 0.251 304 G HA3 -0.313 3.579 3.960 -0.115 0.000 0.251 304 G C 1.106 176.116 174.900 0.184 0.000 0.998 304 G CA 0.294 45.476 45.100 0.137 0.000 0.621 304 G HN 0.711 nan 8.290 nan 0.000 0.524 305 H N 1.227 120.286 119.070 -0.019 0.000 2.456 305 H HA -0.068 4.419 4.556 -0.116 0.000 0.296 305 H C 2.609 177.908 175.328 -0.049 0.000 1.079 305 H CA 1.250 57.313 56.048 0.025 0.000 1.322 305 H CB 0.207 29.974 29.762 0.008 0.000 1.388 305 H HN 0.740 nan 8.280 nan 0.000 0.538 306 E N 1.207 121.335 120.200 -0.120 0.000 2.268 306 E HA -0.159 4.122 4.350 -0.115 0.000 0.195 306 E C 1.262 177.776 176.600 -0.143 0.000 0.995 306 E CA 0.768 57.062 56.400 -0.177 0.000 0.836 306 E CB -0.513 29.015 29.700 -0.286 0.000 0.763 306 E HN 0.403 nan 8.360 nan 0.000 0.491 307 F N 1.938 121.899 119.950 0.018 0.000 2.699 307 F HA 0.045 4.498 4.527 -0.123 0.000 0.298 307 F C 2.124 177.854 175.800 -0.116 0.000 1.154 307 F CA 1.041 58.958 58.000 -0.137 0.000 1.457 307 F CB -0.354 38.446 39.000 -0.333 0.000 1.106 307 F HN -0.001 nan 8.300 nan 0.000 0.585 308 T N -1.499 113.150 114.554 0.158 0.000 3.004 308 T HA -0.072 4.209 4.350 -0.115 0.000 0.243 308 T C 2.234 176.971 174.700 0.061 0.000 1.020 308 T CA 1.542 63.722 62.100 0.133 0.000 1.145 308 T CB -0.349 68.596 68.868 0.129 0.000 0.876 308 T HN 0.329 nan 8.240 nan 0.000 0.449 309 T N 1.862 116.442 114.554 0.044 0.000 2.777 309 T HA 0.069 4.350 4.350 -0.115 0.000 0.266 309 T C 2.064 176.780 174.700 0.026 0.000 1.040 309 T CA 0.761 62.877 62.100 0.027 0.000 1.141 309 T CB -0.807 68.074 68.868 0.022 0.000 0.868 309 T HN 0.198 nan 8.240 nan 0.000 0.444 310 L N 0.243 121.485 121.223 0.032 0.000 2.083 310 L HA 0.014 4.285 4.340 -0.115 0.000 0.209 310 L C 2.647 179.537 176.870 0.034 0.000 1.083 310 L CA 0.930 55.798 54.840 0.046 0.000 0.752 310 L CB -0.686 41.417 42.059 0.074 0.000 0.899 310 L HN 0.242 nan 8.230 nan 0.000 0.433 311 L N 0.351 121.584 121.223 0.016 0.000 1.989 311 L HA -0.176 4.096 4.340 -0.115 0.000 0.211 311 L C 2.658 179.523 176.870 -0.008 0.000 1.071 311 L CA 2.146 56.977 54.840 -0.015 0.000 0.749 311 L CB -0.878 41.158 42.059 -0.039 0.000 0.890 311 L HN 0.140 nan 8.230 nan 0.000 0.431 312 A N -0.813 122.009 122.820 0.003 0.000 1.892 312 A HA -0.282 3.969 4.320 -0.115 0.000 0.218 312 A C 2.263 179.849 177.584 0.003 0.000 1.188 312 A CA 1.944 53.981 52.037 0.001 0.000 0.631 312 A CB -0.835 18.170 19.000 0.007 0.000 0.822 312 A HN 0.575 nan 8.150 nan 0.000 0.447 313 E N 0.347 120.554 120.200 0.012 0.000 2.051 313 E HA -0.164 4.117 4.350 -0.115 0.000 0.192 313 E C 1.796 178.406 176.600 0.018 0.000 0.991 313 E CA 1.815 58.224 56.400 0.015 0.000 0.799 313 E CB -0.519 29.195 29.700 0.024 0.000 0.748 313 E HN 0.750 nan 8.360 nan 0.000 0.449 314 N N -0.521 118.195 118.700 0.026 0.000 2.272 314 N HA -0.154 4.518 4.740 -0.115 0.000 0.185 314 N C 1.546 177.063 175.510 0.012 0.000 1.014 314 N CA 0.600 53.669 53.050 0.032 0.000 0.870 314 N CB 0.052 38.563 38.487 0.040 0.000 0.975 314 N HN 0.005 nan 8.380 nan 0.000 0.433 315 R N 0.740 121.237 120.500 -0.005 0.000 2.189 315 R HA 0.055 4.326 4.340 -0.115 0.000 0.218 315 R C 1.707 178.001 176.300 -0.010 0.000 1.074 315 R CA 0.700 56.789 56.100 -0.019 0.000 0.991 315 R CB -0.160 30.120 30.300 -0.034 0.000 0.883 315 R HN 0.369 nan 8.270 nan 0.000 0.457 316 R N 0.160 120.657 120.500 -0.004 0.000 2.105 316 R HA 0.111 4.382 4.340 -0.115 0.000 0.214 316 R C 0.989 177.287 176.300 -0.003 0.000 1.091 316 R CA 0.761 56.859 56.100 -0.004 0.000 1.007 316 R CB 0.169 30.468 30.300 -0.003 0.000 0.912 316 R HN 0.213 nan 8.270 nan 0.000 0.450 317 N N -0.213 118.487 118.700 0.000 0.000 2.205 317 N HA 0.129 4.800 4.740 -0.115 0.000 0.201 317 N C 0.627 176.134 175.510 -0.005 0.000 1.128 317 N CA 0.791 53.839 53.050 -0.004 0.000 0.867 317 N CB 1.455 39.940 38.487 -0.002 0.000 0.996 317 N HN 0.228 nan 8.380 nan 0.000 0.503 318 G N 1.318 110.119 108.800 0.003 0.000 2.710 318 G HA2 -0.182 3.709 3.960 -0.115 0.000 0.668 318 G HA3 -0.182 3.709 3.960 -0.115 0.000 0.668 318 G C -0.925 173.986 174.900 0.019 0.000 1.320 318 G CA -0.770 44.332 45.100 0.003 0.000 0.860 318 G HN 0.129 nan 8.290 nan 0.000 0.538 319 I N 0.606 121.185 120.570 0.016 0.000 2.385 319 I HA 0.459 4.560 4.170 -0.115 0.000 0.294 319 I C 0.562 176.688 176.117 0.015 0.000 0.988 319 I CA -0.534 60.801 61.300 0.058 0.000 1.265 319 I CB 1.864 39.904 38.000 0.067 0.000 1.388 319 I HN 0.473 nan 8.210 nan 0.000 0.480 320 T N 5.598 120.195 114.554 0.073 0.000 2.758 320 T HA 0.501 4.782 4.350 -0.115 0.000 0.285 320 T C -0.206 174.501 174.700 0.010 0.000 0.981 320 T CA -0.453 61.636 62.100 -0.018 0.000 0.965 320 T CB 1.452 70.284 68.868 -0.059 0.000 0.927 320 T HN 0.193 nan 8.240 nan 0.000 0.448 321 V N 2.751 122.641 119.914 -0.041 0.000 2.715 321 V HA 0.335 4.386 4.120 -0.115 0.000 0.310 321 V C 0.156 176.257 176.094 0.012 0.000 1.054 321 V CA -1.107 61.215 62.300 0.036 0.000 0.928 321 V CB 2.084 33.940 31.823 0.054 0.000 1.007 321 V HN 0.893 nan 8.190 nan 0.000 0.437 322 D N 2.134 122.565 120.400 0.052 0.000 2.455 322 D HA 0.002 4.573 4.640 -0.115 0.000 0.241 322 D C 0.797 177.162 176.300 0.108 0.000 1.138 322 D CA 0.139 54.168 54.000 0.048 0.000 0.877 322 D CB 0.958 41.794 40.800 0.060 0.000 1.187 322 D HN 0.557 nan 8.370 nan 0.000 0.451 323 D N 1.201 121.650 120.400 0.080 0.000 2.123 323 D HA -0.188 4.383 4.640 -0.115 0.000 0.196 323 D C 2.038 178.427 176.300 0.148 0.000 0.992 323 D CA 1.576 55.647 54.000 0.119 0.000 0.833 323 D CB -0.308 40.535 40.800 0.071 0.000 0.954 323 D HN 0.488 nan 8.370 nan 0.000 0.455 324 S N -0.336 115.427 115.700 0.106 0.000 2.402 324 S HA -0.086 4.315 4.470 -0.115 0.000 0.229 324 S C 2.145 176.815 174.600 0.117 0.000 1.021 324 S CA 0.780 59.036 58.200 0.094 0.000 0.974 324 S CB -0.445 62.796 63.200 0.068 0.000 0.800 324 S HN 0.096 nan 8.310 nan 0.000 0.484 325 V N 0.608 120.614 119.914 0.154 0.000 2.323 325 V HA -0.064 3.987 4.120 -0.115 0.000 0.244 325 V C 2.183 178.413 176.094 0.227 0.000 1.041 325 V CA 1.593 64.005 62.300 0.187 0.000 1.025 325 V CB -1.062 30.893 31.823 0.219 0.000 0.656 325 V HN 0.740 nan 8.190 nan 0.000 0.451 326 W N 0.830 122.161 121.300 0.052 0.000 2.421 326 W HA -0.152 4.438 4.660 -0.116 0.000 0.270 326 W C 2.215 178.747 176.519 0.023 0.000 1.233 326 W CA 1.325 58.685 57.345 0.025 0.000 1.226 326 W CB 0.063 29.523 29.460 -0.000 0.000 1.121 326 W HN 0.320 nan 8.180 nan 0.000 0.579 327 A N 0.755 123.615 122.820 0.067 0.000 1.930 327 A HA -0.154 4.097 4.320 -0.115 0.000 0.215 327 A C 1.955 179.494 177.584 -0.076 0.000 1.176 327 A CA 1.396 53.414 52.037 -0.031 0.000 0.632 327 A CB -0.571 18.453 19.000 0.039 0.000 0.819 327 A HN 0.255 nan 8.150 nan 0.000 0.445 328 K N -0.278 120.111 120.400 -0.019 0.000 2.097 328 K HA -0.013 4.239 4.320 -0.115 0.000 0.206 328 K C 1.661 178.232 176.600 -0.048 0.000 1.049 328 K CA 1.430 57.709 56.287 -0.013 0.000 0.933 328 K CB -0.305 32.217 32.500 0.037 0.000 0.717 328 K HN 0.533 nan 8.250 nan 0.000 0.442 329 I N 0.891 121.405 120.570 -0.094 0.000 2.353 329 I HA -0.205 3.897 4.170 -0.115 0.000 0.248 329 I C 2.262 178.198 176.117 -0.302 0.000 1.119 329 I CA 0.791 62.009 61.300 -0.136 0.000 1.417 329 I CB -0.137 37.743 38.000 -0.201 0.000 1.078 329 I HN 0.119 nan 8.210 nan 0.000 0.421 330 Q N 0.674 120.195 119.800 -0.466 0.000 2.291 330 Q HA -0.058 4.213 4.340 -0.115 0.000 0.205 330 Q C 2.267 178.143 176.000 -0.206 0.000 0.970 330 Q CA 1.426 56.978 55.803 -0.419 0.000 0.876 330 Q CB -0.141 28.328 28.738 -0.447 0.000 0.935 330 Q HN 0.562 nan 8.270 nan 0.000 0.455 331 A N -0.090 122.641 122.820 -0.147 0.000 1.984 331 A HA 0.025 4.276 4.320 -0.115 0.000 0.214 331 A C 2.090 179.632 177.584 -0.070 0.000 1.173 331 A CA 0.227 52.213 52.037 -0.086 0.000 0.673 331 A CB -0.320 18.644 19.000 -0.060 0.000 0.830 331 A HN 0.293 nan 8.150 nan 0.000 0.453 332 L N -0.458 120.724 121.223 -0.068 0.000 2.191 332 L HA -0.151 4.120 4.340 -0.115 0.000 0.212 332 L C 2.305 179.151 176.870 -0.041 0.000 1.103 332 L CA 0.816 55.630 54.840 -0.044 0.000 0.769 332 L CB -0.411 41.642 42.059 -0.011 0.000 0.908 332 L HN 0.385 nan 8.230 nan 0.000 0.438 333 L N -1.161 120.025 121.223 -0.063 0.000 2.131 333 L HA -0.025 4.246 4.340 -0.115 0.000 0.206 333 L C 1.394 178.235 176.870 -0.048 0.000 1.087 333 L CA 0.649 55.456 54.840 -0.056 0.000 0.767 333 L CB -0.015 41.991 42.059 -0.089 0.000 0.917 333 L HN 0.262 nan 8.230 nan 0.000 0.441 334 E N 0.000 120.167 120.200 -0.055 0.000 2.725 334 E HA 0.000 4.281 4.350 -0.115 0.000 0.291 334 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 334 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440