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 2p7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWREK GAVTPVKDQG QcGSCWAFST IGNIEGQWQV AGNPLVSLSE DATA SEQUENCE QMLVScDTID FGcGGGLMDN AFNWIVNSNG GNVFTEASYP YVSGNGEQPQ DATA SEQUENCE cQMNGHEIGA AITDHVDLPQ DEDAIAAYLA ENGPLAIAVD ATSFMDYNGG DATA SEQUENCE ILTScTSEQL DHGVLLVGYN DASNPPYWII KNSWSNMWGE DGYIRIEKGT DATA SEQUENCE NQcLMNQAVS SAVVG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.647 177.584 0.105 0.000 1.274 1 A CA 0.000 52.099 52.037 0.103 0.000 0.836 1 A CB 0.000 19.067 19.000 0.111 0.000 0.831 2 P HA 0.536 nan 4.420 nan 0.000 0.272 2 P C 0.997 178.361 177.300 0.108 0.000 1.240 2 P CA 0.234 63.372 63.100 0.062 0.000 0.791 2 P CB 0.828 32.522 31.700 -0.010 0.000 0.978 3 A N 0.412 123.242 122.820 0.017 0.000 2.015 3 A HA 0.328 4.614 4.320 -0.057 0.000 0.219 3 A C 1.081 178.627 177.584 -0.064 0.000 1.163 3 A CA 1.483 53.526 52.037 0.011 0.000 0.646 3 A CB -0.631 18.343 19.000 -0.043 0.000 0.806 3 A HN 0.897 nan 8.150 nan 0.000 0.448 4 A N -1.876 120.793 122.820 -0.251 0.000 2.566 4 A HA 0.602 4.888 4.320 -0.057 0.000 0.297 4 A C -1.156 176.058 177.584 -0.617 0.000 1.059 4 A CA 0.016 51.741 52.037 -0.520 0.000 0.691 4 A CB 1.146 19.954 19.000 -0.321 0.000 1.282 4 A HN 1.202 nan 8.150 nan 0.000 0.401 5 V N 1.161 120.576 119.914 -0.832 0.000 2.932 5 V HA 0.808 4.894 4.120 -0.057 0.000 0.307 5 V C -2.168 173.667 176.094 -0.431 0.000 1.147 5 V CA -0.389 61.553 62.300 -0.596 0.000 0.951 5 V CB 2.202 33.698 31.823 -0.544 0.000 1.031 5 V HN 1.034 nan 8.190 nan 0.000 0.426 6 D N 4.074 124.246 120.400 -0.380 0.000 2.375 6 D HA 0.261 4.867 4.640 -0.057 0.000 0.241 6 D C -0.055 176.133 176.300 -0.187 0.000 1.361 6 D CA -0.312 53.581 54.000 -0.179 0.000 0.995 6 D CB 1.052 41.779 40.800 -0.122 0.000 1.312 6 D HN 0.577 nan 8.370 nan 0.000 0.576 7 W N 2.636 123.951 121.300 0.025 0.000 2.525 7 W HA 0.047 4.680 4.660 -0.045 0.000 0.259 7 W C 2.111 178.653 176.519 0.039 0.000 1.253 7 W CA 0.061 57.429 57.345 0.038 0.000 1.262 7 W CB 0.176 29.679 29.460 0.072 0.000 1.122 7 W HN 0.319 nan 8.180 nan 0.000 0.607 8 R N 0.381 120.994 120.500 0.189 0.000 2.120 8 R HA -0.150 4.156 4.340 -0.057 0.000 0.234 8 R C 1.452 177.787 176.300 0.060 0.000 1.123 8 R CA 1.476 57.646 56.100 0.116 0.000 0.975 8 R CB -0.408 29.911 30.300 0.032 0.000 0.866 8 R HN 0.339 nan 8.270 nan 0.000 0.446 9 E N 0.257 120.455 120.200 -0.003 0.000 2.481 9 E HA -0.069 4.247 4.350 -0.057 0.000 0.195 9 E C 0.837 177.419 176.600 -0.030 0.000 1.047 9 E CA 0.567 56.944 56.400 -0.038 0.000 0.867 9 E CB 0.286 29.930 29.700 -0.093 0.000 0.858 9 E HN 0.257 nan 8.360 nan 0.000 0.513 10 K N -0.527 119.882 120.400 0.015 0.000 2.387 10 K HA 0.153 4.439 4.320 -0.057 0.000 0.203 10 K C 0.694 177.387 176.600 0.155 0.000 1.030 10 K CA 0.329 56.650 56.287 0.056 0.000 1.099 10 K CB 1.356 33.851 32.500 -0.007 0.000 0.863 10 K HN 0.157 nan 8.250 nan 0.000 0.529 11 G N 1.150 110.035 108.800 0.142 0.000 2.143 11 G HA2 -0.318 3.608 3.960 -0.057 0.000 0.249 11 G HA3 -0.318 3.608 3.960 -0.057 0.000 0.249 11 G C 0.597 175.594 174.900 0.162 0.000 0.981 11 G CA 0.291 45.471 45.100 0.133 0.000 0.665 11 G HN 0.378 nan 8.290 nan 0.000 0.528 12 A N -0.781 122.174 122.820 0.225 0.000 2.387 12 A HA 0.702 4.988 4.320 -0.057 0.000 0.234 12 A C 0.591 178.272 177.584 0.162 0.000 1.253 12 A CA 0.904 53.056 52.037 0.192 0.000 0.894 12 A CB 0.616 19.748 19.000 0.221 0.000 0.963 12 A HN 1.067 nan 8.150 nan 0.000 0.508 13 V N 1.234 121.253 119.914 0.175 0.000 2.577 13 V HA 0.390 4.477 4.120 -0.057 0.000 0.303 13 V C 0.371 176.556 176.094 0.151 0.000 1.042 13 V CA -0.345 62.058 62.300 0.173 0.000 0.872 13 V CB 1.508 33.469 31.823 0.231 0.000 0.998 13 V HN 0.466 nan 8.190 nan 0.000 0.423 14 T N 3.353 117.984 114.554 0.128 0.000 2.816 14 T HA 0.550 4.866 4.350 -0.057 0.000 0.282 14 T C -2.378 172.397 174.700 0.125 0.000 0.993 14 T CA -1.580 60.587 62.100 0.111 0.000 0.994 14 T CB 1.058 69.976 68.868 0.083 0.000 1.025 14 T HN 0.446 nan 8.240 nan 0.000 0.529 15 P HA 0.210 nan 4.420 nan 0.000 0.270 15 P C -0.501 176.857 177.300 0.097 0.000 1.227 15 P CA -0.606 62.565 63.100 0.119 0.000 0.788 15 P CB 0.210 31.969 31.700 0.098 0.000 0.926 16 V N 2.154 122.124 119.914 0.093 0.000 2.572 16 V HA 0.040 4.126 4.120 -0.057 0.000 0.291 16 V C 0.842 176.954 176.094 0.029 0.000 1.039 16 V CA 0.524 62.841 62.300 0.027 0.000 1.055 16 V CB -0.164 31.668 31.823 0.015 0.000 0.969 16 V HN 0.468 nan 8.190 nan 0.000 0.482 17 K N 2.752 123.150 120.400 -0.004 0.000 2.288 17 K HA 0.569 4.855 4.320 -0.057 0.000 0.234 17 K C -0.961 175.556 176.600 -0.139 0.000 1.037 17 K CA -0.885 55.397 56.287 -0.009 0.000 0.914 17 K CB 1.108 33.683 32.500 0.125 0.000 1.197 17 K HN 0.629 nan 8.250 nan 0.000 0.471 18 D N 1.038 121.330 120.400 -0.180 0.000 2.686 18 D HA 0.019 4.625 4.640 -0.057 0.000 0.249 18 D C 0.377 176.474 176.300 -0.338 0.000 1.260 18 D CA -0.339 53.543 54.000 -0.197 0.000 0.910 18 D CB 1.416 42.201 40.800 -0.025 0.000 1.323 18 D HN 0.571 nan 8.370 nan 0.000 0.561 19 Q N 3.019 122.482 119.800 -0.562 0.000 2.291 19 Q HA 0.111 4.417 4.340 -0.057 0.000 0.205 19 Q C 1.148 177.196 176.000 0.080 0.000 0.970 19 Q CA 0.819 56.381 55.803 -0.402 0.000 0.876 19 Q CB -0.052 28.413 28.738 -0.457 0.000 0.935 19 Q HN 0.575 nan 8.270 nan 0.000 0.455 20 G N 1.758 110.562 108.800 0.007 0.000 2.566 20 G HA2 -0.379 3.547 3.960 -0.057 0.000 0.280 20 G HA3 -0.379 3.547 3.960 -0.057 0.000 0.280 20 G C -0.382 174.505 174.900 -0.020 0.000 1.225 20 G CA 0.313 45.427 45.100 0.023 0.000 0.966 20 G HN 0.509 nan 8.290 nan 0.000 0.560 21 Q N -0.165 119.632 119.800 -0.005 0.000 2.894 21 Q HA 0.481 4.787 4.340 -0.057 0.000 0.358 21 Q C -0.029 175.971 176.000 -0.000 0.000 1.155 21 Q CA 0.096 55.880 55.803 -0.031 0.000 0.960 21 Q CB 0.412 29.130 28.738 -0.034 0.000 1.428 21 Q HN 0.731 nan 8.270 nan 0.000 0.437 22 c N -0.918 117.701 118.600 0.032 0.000 2.701 22 c HA 0.627 5.163 4.570 -0.057 0.000 0.336 22 c C 0.962 175.111 174.090 0.098 0.000 1.123 22 c CA -0.561 55.815 56.329 0.079 0.000 1.326 22 c CB 0.944 43.534 42.510 0.133 0.000 1.833 22 c HN 0.699 nan 8.230 nan 0.000 0.473 23 G N 3.785 112.656 108.800 0.118 0.000 3.401 23 G HA2 0.274 4.200 3.960 -0.057 0.000 0.251 23 G HA3 0.274 4.200 3.960 -0.057 0.000 0.251 23 G C 0.806 175.866 174.900 0.267 0.000 0.960 23 G CA 0.469 45.664 45.100 0.159 0.000 1.900 23 G HN 1.261 nan 8.290 nan 0.000 0.645 24 S N -1.106 114.691 115.700 0.162 0.000 2.582 24 S HA -0.038 4.398 4.470 -0.057 0.000 0.234 24 S C 2.197 176.686 174.600 -0.185 0.000 0.961 24 S CA 0.155 58.308 58.200 -0.080 0.000 0.953 24 S CB -0.894 62.344 63.200 0.063 0.000 0.800 24 S HN 0.720 nan 8.310 nan 0.000 0.471 25 C N 1.328 120.668 119.300 0.067 0.000 2.391 25 C HA -0.124 4.302 4.460 -0.057 0.000 0.276 25 C C 2.708 177.699 174.990 0.002 0.000 1.217 25 C CA 0.753 59.844 59.018 0.122 0.000 1.766 25 C CB -2.097 25.862 27.740 0.365 0.000 2.046 25 C HN 0.889 nan 8.230 nan 0.000 0.475 26 W N 2.452 123.779 121.300 0.046 0.000 2.350 26 W HA 0.014 4.640 4.660 -0.057 0.000 0.289 26 W C 2.212 178.664 176.519 -0.112 0.000 1.215 26 W CA 1.371 58.682 57.345 -0.056 0.000 1.236 26 W CB -1.496 27.925 29.460 -0.065 0.000 1.130 26 W HN 0.507 nan 8.180 nan 0.000 0.541 27 A N 0.877 123.054 122.820 -1.072 0.000 1.897 27 A HA -0.038 4.248 4.320 -0.057 0.000 0.215 27 A C 1.877 179.077 177.584 -0.641 0.000 1.181 27 A CA 1.289 52.701 52.037 -1.042 0.000 0.620 27 A CB -1.349 16.791 19.000 -1.433 0.000 0.821 27 A HN 0.172 nan 8.150 nan 0.000 0.443 28 F N 0.226 119.890 119.950 -0.476 0.000 2.102 28 F HA -0.158 4.302 4.527 -0.111 0.000 0.298 28 F C 2.988 178.634 175.800 -0.255 0.000 1.105 28 F CA 1.633 59.431 58.000 -0.337 0.000 1.239 28 F CB -0.610 38.206 39.000 -0.307 0.000 0.991 28 F HN 0.252 nan 8.300 nan 0.000 0.474 29 S N -0.541 115.110 115.700 -0.081 0.000 2.359 29 S HA -0.221 4.215 4.470 -0.057 0.000 0.223 29 S C 2.172 176.705 174.600 -0.110 0.000 1.039 29 S CA 2.226 60.368 58.200 -0.097 0.000 1.042 29 S CB -0.631 62.508 63.200 -0.101 0.000 0.915 29 S HN 0.406 nan 8.310 nan 0.000 0.439 30 T N 2.825 117.254 114.554 -0.208 0.000 2.652 30 T HA -0.035 4.281 4.350 -0.057 0.000 0.267 30 T C 1.801 176.402 174.700 -0.164 0.000 1.039 30 T CA 1.470 63.383 62.100 -0.311 0.000 1.153 30 T CB -0.321 68.249 68.868 -0.497 0.000 0.863 30 T HN 0.302 nan 8.240 nan 0.000 0.428 31 I N 1.480 121.915 120.570 -0.224 0.000 2.252 31 I HA -0.065 4.071 4.170 -0.057 0.000 0.245 31 I C 2.913 178.973 176.117 -0.094 0.000 1.102 31 I CA 1.332 62.519 61.300 -0.188 0.000 1.385 31 I CB -1.794 36.017 38.000 -0.315 0.000 1.064 31 I HN 0.325 nan 8.210 nan 0.000 0.414 32 G N 1.207 109.961 108.800 -0.076 0.000 2.440 32 G HA2 -0.329 3.597 3.960 -0.057 0.000 0.218 32 G HA3 -0.329 3.597 3.960 -0.057 0.000 0.218 32 G C 1.505 176.417 174.900 0.019 0.000 1.154 32 G CA 0.885 45.976 45.100 -0.015 0.000 0.767 32 G HN 0.464 nan 8.290 nan 0.000 0.552 33 N N 0.560 119.284 118.700 0.040 0.000 2.120 33 N HA -0.089 4.617 4.740 -0.057 0.000 0.188 33 N C 2.313 177.878 175.510 0.091 0.000 1.024 33 N CA 1.163 54.264 53.050 0.084 0.000 0.852 33 N CB -0.174 38.428 38.487 0.192 0.000 1.003 33 N HN 0.389 nan 8.380 nan 0.000 0.424 34 I N 1.163 121.797 120.570 0.107 0.000 2.315 34 I HA -0.178 3.958 4.170 -0.057 0.000 0.248 34 I C 2.171 178.346 176.117 0.097 0.000 1.117 34 I CA 0.905 62.267 61.300 0.104 0.000 1.404 34 I CB -0.268 37.776 38.000 0.073 0.000 1.071 34 I HN 0.181 nan 8.210 nan 0.000 0.419 35 E N 0.892 121.126 120.200 0.057 0.000 2.097 35 E HA -0.213 4.103 4.350 -0.057 0.000 0.196 35 E C 2.289 178.962 176.600 0.122 0.000 1.000 35 E CA 1.437 57.889 56.400 0.088 0.000 0.804 35 E CB -0.361 29.370 29.700 0.053 0.000 0.740 35 E HN 0.620 nan 8.360 nan 0.000 0.454 36 G N 0.653 109.489 108.800 0.059 0.000 2.394 36 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.214 36 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.214 36 G C 1.501 176.374 174.900 -0.045 0.000 1.176 36 G CA 0.198 45.292 45.100 -0.010 0.000 0.786 36 G HN 0.057 nan 8.290 nan 0.000 0.533 37 Q N -0.366 119.431 119.800 -0.005 0.000 2.124 37 Q HA -0.111 4.195 4.340 -0.057 0.000 0.202 37 Q C 2.135 178.185 176.000 0.084 0.000 0.977 37 Q CA 0.861 56.663 55.803 -0.002 0.000 0.850 37 Q CB -0.458 28.304 28.738 0.040 0.000 0.901 37 Q HN 0.807 nan 8.270 nan 0.000 0.429 38 W N 1.524 122.801 121.300 -0.039 0.000 2.381 38 W HA -0.173 4.448 4.660 -0.064 0.000 0.301 38 W C 1.822 178.334 176.519 -0.012 0.000 1.205 38 W CA 1.315 58.649 57.345 -0.018 0.000 1.285 38 W CB 0.112 29.570 29.460 -0.003 0.000 1.133 38 W HN 0.211 nan 8.180 nan 0.000 0.521 39 Q N 0.699 120.543 119.800 0.073 0.000 2.079 39 Q HA -0.157 4.150 4.340 -0.057 0.000 0.200 39 Q C 2.083 178.039 176.000 -0.074 0.000 0.974 39 Q CA 1.872 57.663 55.803 -0.021 0.000 0.840 39 Q CB -0.601 28.181 28.738 0.073 0.000 0.898 39 Q HN 0.200 nan 8.270 nan 0.000 0.430 40 V N 1.367 121.235 119.914 -0.075 0.000 2.490 40 V HA -0.217 3.869 4.120 -0.057 0.000 0.250 40 V C 2.414 178.452 176.094 -0.093 0.000 1.061 40 V CA 1.521 63.775 62.300 -0.076 0.000 1.064 40 V CB -1.053 30.647 31.823 -0.206 0.000 0.670 40 V HN 0.396 nan 8.190 nan 0.000 0.461 41 A N -0.366 122.362 122.820 -0.153 0.000 2.121 41 A HA 0.243 4.529 4.320 -0.057 0.000 0.218 41 A C 1.939 179.387 177.584 -0.227 0.000 1.154 41 A CA 1.417 53.338 52.037 -0.193 0.000 0.679 41 A CB -0.475 18.368 19.000 -0.262 0.000 0.795 41 A HN 1.265 nan 8.150 nan 0.000 0.458 42 G N -1.522 107.137 108.800 -0.234 0.000 2.145 42 G HA2 -0.144 3.782 3.960 -0.057 0.000 0.145 42 G HA3 -0.144 3.782 3.960 -0.057 0.000 0.145 42 G C -0.335 174.412 174.900 -0.255 0.000 1.017 42 G CA -0.068 44.918 45.100 -0.190 0.000 0.682 42 G HN 0.438 nan 8.290 nan 0.000 0.504 43 N N 0.691 119.148 118.700 -0.406 0.000 2.477 43 N HA 0.585 5.291 4.740 -0.057 0.000 0.284 43 N C -2.816 172.610 175.510 -0.139 0.000 1.182 43 N CA -1.302 51.510 53.050 -0.395 0.000 0.949 43 N CB 1.475 39.349 38.487 -1.021 0.000 1.204 43 N HN -0.017 nan 8.380 nan 0.000 0.526 44 P HA 0.059 nan 4.420 nan 0.000 0.269 44 P C -0.059 177.342 177.300 0.168 0.000 1.209 44 P CA -0.446 62.706 63.100 0.087 0.000 0.776 44 P CB 0.467 32.234 31.700 0.110 0.000 0.876 45 L N 4.549 125.856 121.223 0.140 0.000 2.513 45 L HA 0.220 4.526 4.340 -0.057 0.000 0.272 45 L C -0.313 176.655 176.870 0.164 0.000 1.187 45 L CA 0.309 55.249 54.840 0.166 0.000 0.895 45 L CB -0.121 42.013 42.059 0.125 0.000 1.147 45 L HN 0.226 nan 8.230 nan 0.000 0.483 46 V N 1.738 121.758 119.914 0.176 0.000 2.760 46 V HA 0.664 4.750 4.120 -0.057 0.000 0.309 46 V C -0.156 175.980 176.094 0.070 0.000 1.077 46 V CA -0.671 61.699 62.300 0.117 0.000 0.910 46 V CB 1.674 33.569 31.823 0.119 0.000 1.008 46 V HN 0.768 nan 8.190 nan 0.000 0.424 47 S N 5.770 121.502 115.700 0.053 0.000 2.505 47 S HA 0.675 5.111 4.470 -0.057 0.000 0.276 47 S C -0.139 174.459 174.600 -0.004 0.000 1.274 47 S CA -0.418 57.797 58.200 0.026 0.000 1.053 47 S CB 0.432 63.653 63.200 0.035 0.000 0.919 47 S HN 0.684 nan 8.310 nan 0.000 0.490 48 L N 1.563 122.758 121.223 -0.047 0.000 2.331 48 L HA 0.561 4.867 4.340 -0.057 0.000 0.268 48 L C 0.580 177.380 176.870 -0.117 0.000 1.015 48 L CA -0.806 53.985 54.840 -0.082 0.000 0.807 48 L CB 1.433 43.417 42.059 -0.125 0.000 1.293 48 L HN 0.555 nan 8.230 nan 0.000 0.451 49 S N -0.351 115.276 115.700 -0.122 0.000 2.399 49 S HA 0.152 4.588 4.470 -0.057 0.000 0.301 49 S C 0.561 174.973 174.600 -0.314 0.000 1.093 49 S CA -0.537 57.569 58.200 -0.157 0.000 1.077 49 S CB 0.512 63.668 63.200 -0.073 0.000 0.980 49 S HN 0.591 nan 8.310 nan 0.000 0.494 50 E N 3.029 122.965 120.200 -0.439 0.000 2.150 50 E HA -0.133 4.184 4.350 -0.057 0.000 0.193 50 E C 1.853 178.195 176.600 -0.431 0.000 0.985 50 E CA 0.907 56.933 56.400 -0.623 0.000 0.814 50 E CB -0.089 28.911 29.700 -1.167 0.000 0.752 50 E HN 0.683 nan 8.360 nan 0.000 0.466 51 Q N 0.266 119.911 119.800 -0.259 0.000 2.135 51 Q HA -0.139 4.167 4.340 -0.057 0.000 0.204 51 Q C 2.019 177.624 176.000 -0.658 0.000 0.981 51 Q CA 1.515 57.134 55.803 -0.305 0.000 0.856 51 Q CB -0.212 28.401 28.738 -0.207 0.000 0.902 51 Q HN 0.397 nan 8.270 nan 0.000 0.425 52 M N -0.765 118.338 119.600 -0.828 0.000 2.089 52 M HA -0.252 4.194 4.480 -0.057 0.000 0.257 52 M C 1.570 177.576 176.300 -0.490 0.000 1.071 52 M CA 1.703 56.571 55.300 -0.721 0.000 1.096 52 M CB -0.137 32.245 32.600 -0.364 0.000 1.330 52 M HN 0.367 nan 8.290 nan 0.000 0.403 53 L N -0.729 120.225 121.223 -0.447 0.000 2.027 53 L HA -0.184 4.122 4.340 -0.057 0.000 0.206 53 L C 2.399 179.098 176.870 -0.285 0.000 1.074 53 L CA 0.891 55.480 54.840 -0.419 0.000 0.745 53 L CB -0.776 41.044 42.059 -0.400 0.000 0.898 53 L HN 0.186 nan 8.230 nan 0.000 0.433 54 V N -0.940 118.802 119.914 -0.287 0.000 2.332 54 V HA -0.278 3.808 4.120 -0.057 0.000 0.248 54 V C 2.465 178.513 176.094 -0.076 0.000 1.055 54 V CA 2.169 64.412 62.300 -0.096 0.000 1.038 54 V CB -0.323 31.452 31.823 -0.080 0.000 0.651 54 V HN 0.363 nan 8.190 nan 0.000 0.450 55 S N -2.130 113.472 115.700 -0.163 0.000 2.439 55 S HA -0.064 4.372 4.470 -0.057 0.000 0.224 55 S C 1.702 176.230 174.600 -0.120 0.000 1.029 55 S CA 1.168 59.312 58.200 -0.093 0.000 0.946 55 S CB 0.012 63.202 63.200 -0.016 0.000 0.797 55 S HN 0.661 nan 8.310 nan 0.000 0.504 56 c N 0.744 119.187 118.600 -0.261 0.000 3.097 56 c HA 0.253 4.789 4.570 -0.057 0.000 0.335 56 c C 0.711 174.352 174.090 -0.748 0.000 1.283 56 c CA -0.955 55.203 56.329 -0.284 0.000 1.778 56 c CB -0.509 41.954 42.510 -0.079 0.000 2.365 56 c HN 0.463 nan 8.230 nan 0.000 0.627 57 D N 2.158 121.865 120.400 -1.155 0.000 2.342 57 D HA 0.043 4.649 4.640 -0.057 0.000 0.260 57 D C 1.236 177.093 176.300 -0.740 0.000 1.278 57 D CA 0.504 53.563 54.000 -1.570 0.000 0.910 57 D CB 0.931 41.147 40.800 -0.974 0.000 1.079 57 D HN 0.470 nan 8.370 nan 0.000 0.496 58 T N 1.224 115.471 114.554 -0.511 0.000 3.129 58 T HA 0.067 4.383 4.350 -0.057 0.000 0.251 58 T C 1.984 176.495 174.700 -0.314 0.000 1.117 58 T CA 0.048 61.983 62.100 -0.274 0.000 1.034 58 T CB -0.150 68.678 68.868 -0.067 0.000 0.968 58 T HN 0.466 nan 8.240 nan 0.000 0.526 59 I N 0.850 121.239 120.570 -0.303 0.000 2.406 59 I HA 0.068 4.204 4.170 -0.057 0.000 0.249 59 I C 0.970 176.735 176.117 -0.587 0.000 1.122 59 I CA 0.559 61.670 61.300 -0.316 0.000 1.431 59 I CB -0.165 37.743 38.000 -0.153 0.000 1.087 59 I HN 0.238 nan 8.210 nan 0.000 0.424 60 D N 0.234 120.238 120.400 -0.660 0.000 2.466 60 D HA 0.210 4.816 4.640 -0.057 0.000 0.262 60 D C -0.344 175.447 176.300 -0.849 0.000 1.177 60 D CA -0.138 53.364 54.000 -0.831 0.000 1.035 60 D CB 1.224 41.280 40.800 -1.239 0.000 1.105 60 D HN -0.009 nan 8.370 nan 0.000 0.551 61 F N -0.202 119.527 119.950 -0.369 0.000 2.850 61 F HA 0.275 4.765 4.527 -0.061 0.000 0.329 61 F C 1.467 177.271 175.800 0.005 0.000 1.182 61 F CA -0.243 57.666 58.000 -0.152 0.000 1.270 61 F CB 0.515 39.430 39.000 -0.141 0.000 0.979 61 F HN 0.568 nan 8.300 nan 0.000 0.506 62 G N 0.513 109.469 108.800 0.261 0.000 2.629 62 G HA2 -0.399 3.527 3.960 -0.057 0.000 0.313 62 G HA3 -0.399 3.527 3.960 -0.057 0.000 0.313 62 G C 1.197 176.352 174.900 0.425 0.000 1.217 62 G CA 0.317 45.633 45.100 0.359 0.000 0.994 62 G HN 0.320 nan 8.290 nan 0.000 0.549 63 c N 1.866 120.613 118.600 0.245 0.000 2.472 63 c HA 0.339 4.875 4.570 -0.057 0.000 0.278 63 c C 2.885 177.092 174.090 0.194 0.000 1.447 63 c CA 1.231 57.684 56.329 0.207 0.000 1.773 63 c CB -1.367 41.211 42.510 0.113 0.000 1.793 63 c HN 1.073 nan 8.230 nan 0.000 0.544 64 G N -0.442 108.471 108.800 0.189 0.000 2.712 64 G HA2 0.459 4.385 3.960 -0.057 0.000 0.212 64 G HA3 0.459 4.385 3.960 -0.057 0.000 0.212 64 G C 0.669 175.629 174.900 0.100 0.000 1.142 64 G CA 0.968 46.130 45.100 0.104 0.000 0.789 64 G HN 0.873 nan 8.290 nan 0.000 0.535 65 G N -2.480 106.445 108.800 0.208 0.000 2.355 65 G HA2 0.532 4.458 3.960 -0.057 0.000 0.619 65 G HA3 0.532 4.458 3.960 -0.057 0.000 0.619 65 G C -0.293 174.364 174.900 -0.405 0.000 1.337 65 G CA -0.245 44.911 45.100 0.095 0.000 0.993 65 G HN 1.511 nan 8.290 nan 0.000 0.599 66 G N -1.623 106.730 108.800 -0.744 0.000 2.349 66 G HA2 0.671 4.597 3.960 -0.057 0.000 0.294 66 G HA3 0.671 4.597 3.960 -0.057 0.000 0.294 66 G C -1.770 172.771 174.900 -0.599 0.000 1.380 66 G CA -0.440 43.891 45.100 -1.282 0.000 0.811 66 G HN 1.246 nan 8.290 nan 0.000 0.519 67 L N 0.419 121.366 121.223 -0.460 0.000 2.401 67 L HA 0.368 4.674 4.340 -0.057 0.000 0.266 67 L C 1.167 177.986 176.870 -0.085 0.000 0.991 67 L CA -1.024 53.724 54.840 -0.153 0.000 0.818 67 L CB 2.238 44.225 42.059 -0.120 0.000 1.321 67 L HN 0.616 nan 8.230 nan 0.000 0.413 68 M N 0.641 120.225 119.600 -0.028 0.000 2.108 68 M HA -0.202 4.245 4.480 -0.057 0.000 0.261 68 M C 1.517 177.675 176.300 -0.236 0.000 1.066 68 M CA 1.722 56.912 55.300 -0.183 0.000 1.107 68 M CB -0.548 31.969 32.600 -0.138 0.000 1.356 68 M HN 0.729 nan 8.290 nan 0.000 0.406 69 D N -0.007 120.381 120.400 -0.020 0.000 2.116 69 D HA -0.193 4.413 4.640 -0.057 0.000 0.193 69 D C 1.709 177.984 176.300 -0.043 0.000 0.998 69 D CA 1.484 55.518 54.000 0.056 0.000 0.836 69 D CB -0.073 40.793 40.800 0.110 0.000 0.951 69 D HN 0.278 nan 8.370 nan 0.000 0.449 70 N N -0.200 118.458 118.700 -0.070 0.000 2.142 70 N HA -0.068 4.638 4.740 -0.057 0.000 0.186 70 N C 1.633 177.115 175.510 -0.046 0.000 1.023 70 N CA 1.309 54.318 53.050 -0.068 0.000 0.852 70 N CB -0.618 37.774 38.487 -0.159 0.000 0.998 70 N HN 0.295 nan 8.380 nan 0.000 0.424 71 A N 0.518 123.274 122.820 -0.108 0.000 1.877 71 A HA -0.085 4.201 4.320 -0.057 0.000 0.216 71 A C 1.933 179.499 177.584 -0.029 0.000 1.186 71 A CA 1.027 53.042 52.037 -0.036 0.000 0.620 71 A CB -0.894 18.090 19.000 -0.027 0.000 0.822 71 A HN 0.156 nan 8.150 nan 0.000 0.443 72 F N 0.536 120.414 119.950 -0.120 0.000 2.126 72 F HA -0.181 4.300 4.527 -0.077 0.000 0.299 72 F C 2.353 178.051 175.800 -0.171 0.000 1.096 72 F CA 1.347 59.196 58.000 -0.252 0.000 1.255 72 F CB -0.886 37.697 39.000 -0.696 0.000 0.997 72 F HN 0.220 nan 8.300 nan 0.000 0.479 73 N N -0.628 118.089 118.700 0.029 0.000 2.069 73 N HA -0.261 4.445 4.740 -0.057 0.000 0.191 73 N C 1.784 177.355 175.510 0.101 0.000 1.031 73 N CA 1.485 54.604 53.050 0.115 0.000 0.852 73 N CB -0.742 37.816 38.487 0.117 0.000 1.018 73 N HN 0.445 nan 8.380 nan 0.000 0.423 74 W N 1.527 122.805 121.300 -0.038 0.000 2.335 74 W HA -0.034 4.589 4.660 -0.063 0.000 0.311 74 W C 2.156 178.648 176.519 -0.044 0.000 1.213 74 W CA 1.251 58.568 57.345 -0.047 0.000 1.274 74 W CB -0.508 28.910 29.460 -0.070 0.000 1.148 74 W HN 0.021 nan 8.180 nan 0.000 0.498 75 I N -0.283 120.331 120.570 0.074 0.000 2.163 75 I HA -0.360 3.776 4.170 -0.057 0.000 0.243 75 I C 2.144 178.110 176.117 -0.252 0.000 1.085 75 I CA 1.648 62.862 61.300 -0.143 0.000 1.347 75 I CB -1.012 37.022 38.000 0.056 0.000 1.044 75 I HN -0.157 nan 8.210 nan 0.000 0.408 76 V N 0.766 120.618 119.914 -0.104 0.000 2.379 76 V HA -0.177 3.910 4.120 -0.057 0.000 0.245 76 V C 1.830 177.841 176.094 -0.138 0.000 1.044 76 V CA 1.779 64.032 62.300 -0.079 0.000 1.036 76 V CB -0.592 31.245 31.823 0.023 0.000 0.664 76 V HN 0.457 nan 8.190 nan 0.000 0.453 77 N N -0.743 117.859 118.700 -0.162 0.000 2.388 77 N HA 0.043 4.749 4.740 -0.057 0.000 0.176 77 N C 1.679 177.044 175.510 -0.243 0.000 1.062 77 N CA 0.828 53.788 53.050 -0.149 0.000 0.895 77 N CB 0.789 39.235 38.487 -0.070 0.000 1.018 77 N HN 0.344 nan 8.380 nan 0.000 0.456 78 S N -0.138 115.278 115.700 -0.474 0.000 2.506 78 S HA 0.151 4.587 4.470 -0.057 0.000 0.219 78 S C 0.984 175.170 174.600 -0.691 0.000 1.031 78 S CA -0.292 57.543 58.200 -0.608 0.000 0.911 78 S CB 0.650 63.349 63.200 -0.836 0.000 0.812 78 S HN 0.319 nan 8.310 nan 0.000 0.497 79 N N 0.371 118.602 118.700 -0.781 0.000 2.299 79 N HA 0.174 4.880 4.740 -0.057 0.000 0.246 79 N C 0.634 175.951 175.510 -0.323 0.000 1.254 79 N CA 0.457 53.149 53.050 -0.597 0.000 0.879 79 N CB 0.572 38.524 38.487 -0.891 0.000 1.214 79 N HN 0.386 nan 8.380 nan 0.000 0.510 80 G N 0.562 109.212 108.800 -0.249 0.000 2.203 80 G HA2 -0.301 3.625 3.960 -0.057 0.000 0.263 80 G HA3 -0.301 3.625 3.960 -0.057 0.000 0.263 80 G C 0.887 175.714 174.900 -0.121 0.000 1.012 80 G CA 0.434 45.450 45.100 -0.140 0.000 0.749 80 G HN 0.756 nan 8.290 nan 0.000 0.512 81 G N -1.649 107.057 108.800 -0.157 0.000 2.175 81 G HA2 -0.292 3.634 3.960 -0.057 0.000 0.244 81 G HA3 -0.292 3.634 3.960 -0.057 0.000 0.244 81 G C 0.203 175.020 174.900 -0.138 0.000 0.982 81 G CA 0.482 45.516 45.100 -0.110 0.000 0.641 81 G HN 1.007 nan 8.290 nan 0.000 0.527 82 N N 0.090 118.675 118.700 -0.192 0.000 2.518 82 N HA 0.542 5.248 4.740 -0.057 0.000 0.283 82 N C -0.219 175.063 175.510 -0.380 0.000 1.119 82 N CA 0.060 52.973 53.050 -0.228 0.000 0.983 82 N CB 1.997 40.395 38.487 -0.148 0.000 1.139 82 N HN 0.171 nan 8.380 nan 0.000 0.465 83 V N 3.002 122.695 119.914 -0.367 0.000 2.531 83 V HA 0.403 4.489 4.120 -0.057 0.000 0.301 83 V C -0.455 175.469 176.094 -0.283 0.000 1.034 83 V CA -0.797 61.259 62.300 -0.406 0.000 0.865 83 V CB 0.735 32.391 31.823 -0.279 0.000 0.995 83 V HN 0.364 nan 8.190 nan 0.000 0.424 84 F N 1.964 121.874 119.950 -0.067 0.000 2.380 84 F HA 0.508 5.004 4.527 -0.052 0.000 0.325 84 F C 1.330 177.098 175.800 -0.053 0.000 1.136 84 F CA -0.866 57.113 58.000 -0.036 0.000 1.171 84 F CB 0.495 39.491 39.000 -0.007 0.000 1.230 84 F HN 0.604 nan 8.300 nan 0.000 0.554 85 T N -2.165 112.504 114.554 0.192 0.000 2.860 85 T HA 0.150 4.466 4.350 -0.057 0.000 0.299 85 T C 0.980 175.749 174.700 0.115 0.000 1.045 85 T CA -0.461 61.697 62.100 0.097 0.000 1.071 85 T CB 1.136 70.055 68.868 0.085 0.000 0.985 85 T HN 0.672 nan 8.240 nan 0.000 0.537 86 E N 1.690 121.930 120.200 0.067 0.000 2.077 86 E HA -0.083 4.233 4.350 -0.057 0.000 0.193 86 E C 2.257 178.922 176.600 0.109 0.000 0.989 86 E CA 1.688 58.133 56.400 0.074 0.000 0.800 86 E CB -0.920 28.806 29.700 0.043 0.000 0.746 86 E HN 0.821 nan 8.360 nan 0.000 0.452 87 A N 0.031 122.907 122.820 0.093 0.000 1.908 87 A HA -0.207 4.079 4.320 -0.057 0.000 0.218 87 A C 2.476 180.121 177.584 0.102 0.000 1.181 87 A CA 2.066 54.156 52.037 0.087 0.000 0.627 87 A CB -1.073 17.969 19.000 0.069 0.000 0.818 87 A HN 0.346 nan 8.150 nan 0.000 0.445 88 S N -3.103 112.674 115.700 0.129 0.000 2.406 88 S HA -0.019 4.417 4.470 -0.057 0.000 0.228 88 S C 0.467 175.201 174.600 0.222 0.000 1.020 88 S CA 0.611 58.906 58.200 0.158 0.000 0.965 88 S CB -0.169 63.143 63.200 0.187 0.000 0.798 88 S HN 0.578 nan 8.310 nan 0.000 0.488 89 Y N 2.071 122.422 120.300 0.085 0.000 2.513 89 Y HA 0.365 4.886 4.550 -0.049 0.000 0.341 89 Y C -2.820 173.107 175.900 0.045 0.000 1.075 89 Y CA -2.649 55.474 58.100 0.039 0.000 1.190 89 Y CB 1.206 39.604 38.460 -0.102 0.000 1.111 89 Y HN 0.220 nan 8.280 nan 0.000 0.644 90 P HA -0.019 nan 4.420 nan 0.000 0.274 90 P C -1.103 176.330 177.300 0.221 0.000 1.237 90 P CA 0.045 63.269 63.100 0.207 0.000 0.793 90 P CB 0.901 32.690 31.700 0.149 0.000 0.977 91 Y N 2.035 122.366 120.300 0.052 0.000 2.480 91 Y HA 0.209 4.737 4.550 -0.037 0.000 0.341 91 Y C 1.116 177.052 175.900 0.060 0.000 1.031 91 Y CA 0.139 58.260 58.100 0.035 0.000 1.295 91 Y CB 0.182 38.672 38.460 0.050 0.000 1.162 91 Y HN 0.141 nan 8.280 nan 0.000 0.523 92 V N 0.705 120.430 119.914 -0.316 0.000 3.477 92 V HA 0.179 4.265 4.120 -0.057 0.000 0.297 92 V C 0.900 176.751 176.094 -0.405 0.000 1.433 92 V CA 0.822 62.971 62.300 -0.253 0.000 1.052 92 V CB 0.361 32.131 31.823 -0.088 0.000 0.895 92 V HN 0.658 nan 8.190 nan 0.000 0.438 93 S N 1.662 116.875 115.700 -0.812 0.000 2.631 93 S HA 0.219 4.655 4.470 -0.057 0.000 0.217 93 S C 1.902 176.284 174.600 -0.363 0.000 0.958 93 S CA 0.745 58.626 58.200 -0.531 0.000 0.920 93 S CB 0.151 63.110 63.200 -0.401 0.000 0.776 93 S HN 0.814 nan 8.310 nan 0.000 0.517 94 G N 3.182 111.780 108.800 -0.336 0.000 2.479 94 G HA2 -0.240 3.686 3.960 -0.057 0.000 0.220 94 G HA3 -0.240 3.686 3.960 -0.057 0.000 0.220 94 G C 1.163 176.060 174.900 -0.006 0.000 1.115 94 G CA 0.851 45.965 45.100 0.024 0.000 0.757 94 G HN 0.682 nan 8.290 nan 0.000 0.560 95 N N -0.358 118.313 118.700 -0.048 0.000 2.322 95 N HA 0.235 4.941 4.740 -0.057 0.000 0.194 95 N C 1.486 176.977 175.510 -0.031 0.000 1.126 95 N CA 0.643 53.675 53.050 -0.031 0.000 0.845 95 N CB -0.008 38.461 38.487 -0.030 0.000 0.976 95 N HN 0.428 nan 8.380 nan 0.000 0.475 96 G N -0.473 108.305 108.800 -0.036 0.000 2.199 96 G HA2 -0.268 3.659 3.960 -0.057 0.000 0.254 96 G HA3 -0.268 3.659 3.960 -0.057 0.000 0.254 96 G C -0.356 174.529 174.900 -0.024 0.000 0.982 96 G CA -0.010 45.077 45.100 -0.021 0.000 0.632 96 G HN 0.406 nan 8.290 nan 0.000 0.529 97 E N 0.746 120.922 120.200 -0.041 0.000 2.360 97 E HA 0.361 4.677 4.350 -0.057 0.000 0.269 97 E C 0.163 176.738 176.600 -0.042 0.000 1.022 97 E CA 0.312 56.692 56.400 -0.034 0.000 0.887 97 E CB 0.641 30.319 29.700 -0.036 0.000 0.990 97 E HN 0.589 nan 8.360 nan 0.000 0.426 98 Q N 2.977 122.766 119.800 -0.018 0.000 2.454 98 Q HA 0.295 4.601 4.340 -0.057 0.000 0.255 98 Q C -2.145 173.855 176.000 0.000 0.000 1.034 98 Q CA -1.658 54.138 55.803 -0.012 0.000 0.736 98 Q CB 1.419 30.163 28.738 0.011 0.000 1.210 98 Q HN 0.308 nan 8.270 nan 0.000 0.500 99 P HA 0.029 nan 4.420 nan 0.000 0.274 99 P C -0.526 176.797 177.300 0.038 0.000 1.246 99 P CA -0.422 62.691 63.100 0.022 0.000 0.795 99 P CB 0.911 32.631 31.700 0.033 0.000 1.006 100 Q N -0.575 119.250 119.800 0.042 0.000 2.421 100 Q HA 0.143 4.449 4.340 -0.057 0.000 0.255 100 Q C 0.106 176.163 176.000 0.094 0.000 1.013 100 Q CA -0.276 55.559 55.803 0.052 0.000 0.895 100 Q CB 0.519 29.282 28.738 0.041 0.000 1.271 100 Q HN 0.523 nan 8.270 nan 0.000 0.460 101 c N 2.111 120.775 118.600 0.107 0.000 2.634 101 c HA -0.031 4.505 4.570 -0.057 0.000 0.418 101 c C 1.469 175.669 174.090 0.184 0.000 1.373 101 c CA 0.088 56.529 56.329 0.186 0.000 1.756 101 c CB 0.154 42.758 42.510 0.157 0.000 2.589 101 c HN 0.941 nan 8.230 nan 0.000 0.602 102 Q N 3.444 123.379 119.800 0.225 0.000 2.178 102 Q HA 0.268 4.574 4.340 -0.057 0.000 0.195 102 Q C 0.862 176.948 176.000 0.143 0.000 0.960 102 Q CA 0.678 56.537 55.803 0.093 0.000 0.843 102 Q CB -0.151 28.555 28.738 -0.053 0.000 0.927 102 Q HN 0.886 nan 8.270 nan 0.000 0.487 103 M N 1.822 121.600 119.600 0.298 0.000 3.963 103 M HA -0.292 4.154 4.480 -0.057 0.000 0.157 103 M C -1.343 175.030 176.300 0.122 0.000 1.521 103 M CA 0.770 56.268 55.300 0.329 0.000 1.072 103 M CB -1.194 31.632 32.600 0.378 0.000 1.341 103 M HN 0.340 nan 8.290 nan 0.000 0.277 104 N N 1.216 119.870 118.700 -0.075 0.000 2.976 104 N HA 0.410 5.116 4.740 -0.057 0.000 0.249 104 N C 0.079 175.391 175.510 -0.330 0.000 1.258 104 N CA 0.369 53.322 53.050 -0.162 0.000 0.864 104 N CB 1.689 40.097 38.487 -0.132 0.000 1.551 104 N HN 0.784 nan 8.380 nan 0.000 0.607 105 G N 0.981 109.644 108.800 -0.230 0.000 2.160 105 G HA2 -0.279 3.647 3.960 -0.057 0.000 0.251 105 G HA3 -0.279 3.647 3.960 -0.057 0.000 0.251 105 G C -0.208 174.496 174.900 -0.327 0.000 1.008 105 G CA -0.106 44.856 45.100 -0.229 0.000 0.724 105 G HN 0.632 nan 8.290 nan 0.000 0.514 106 H N 0.234 119.072 119.070 -0.386 0.000 2.757 106 H HA 0.236 4.760 4.556 -0.053 0.000 0.370 106 H C 0.792 175.967 175.328 -0.256 0.000 1.172 106 H CA 0.450 56.209 56.048 -0.482 0.000 1.426 106 H CB 0.818 29.875 29.762 -1.175 0.000 1.438 106 H HN 0.546 nan 8.280 nan 0.000 0.612 107 E N 2.160 122.368 120.200 0.014 0.000 2.324 107 E HA 0.110 4.426 4.350 -0.057 0.000 0.271 107 E C -0.455 176.266 176.600 0.202 0.000 1.028 107 E CA -0.315 56.135 56.400 0.084 0.000 0.890 107 E CB 0.272 30.016 29.700 0.073 0.000 1.004 107 E HN 0.348 nan 8.360 nan 0.000 0.431 108 I N 4.459 125.139 120.570 0.183 0.000 2.325 108 I HA 0.181 4.317 4.170 -0.057 0.000 0.291 108 I C 1.232 177.365 176.117 0.026 0.000 1.019 108 I CA -0.119 61.291 61.300 0.183 0.000 1.302 108 I CB 1.619 39.697 38.000 0.130 0.000 1.401 108 I HN 0.771 nan 8.210 nan 0.000 0.485 109 G N 4.688 113.447 108.800 -0.069 0.000 2.656 109 G HA2 0.519 4.445 3.960 -0.057 0.000 0.211 109 G HA3 0.519 4.445 3.960 -0.057 0.000 0.211 109 G C 0.362 174.877 174.900 -0.643 0.000 1.137 109 G CA 0.591 45.569 45.100 -0.204 0.000 0.802 109 G HN 0.689 nan 8.290 nan 0.000 0.527 110 A N -1.373 120.968 122.820 -0.798 0.000 2.610 110 A HA 0.855 5.141 4.320 -0.057 0.000 0.291 110 A C -1.425 175.707 177.584 -0.753 0.000 1.086 110 A CA 0.060 51.189 52.037 -1.513 0.000 0.677 110 A CB 0.994 19.197 19.000 -1.329 0.000 1.278 110 A HN 1.351 nan 8.150 nan 0.000 0.414 111 A N 0.469 122.930 122.820 -0.599 0.000 2.455 111 A HA 0.782 5.068 4.320 -0.057 0.000 0.300 111 A C -0.573 177.021 177.584 0.018 0.000 1.040 111 A CA -0.136 51.805 52.037 -0.159 0.000 0.697 111 A CB 0.676 19.661 19.000 -0.025 0.000 1.265 111 A HN 2.050 nan 8.150 nan 0.000 0.407 112 I N -0.743 119.832 120.570 0.009 0.000 2.846 112 I HA 0.815 4.951 4.170 -0.057 0.000 0.307 112 I C 0.592 176.729 176.117 0.033 0.000 1.053 112 I CA -0.395 60.937 61.300 0.053 0.000 1.050 112 I CB 2.551 40.581 38.000 0.049 0.000 1.239 112 I HN 0.558 nan 8.210 nan 0.000 0.439 113 T N -2.181 112.394 114.554 0.035 0.000 2.971 113 T HA 0.329 4.645 4.350 -0.057 0.000 0.252 113 T C 0.168 174.876 174.700 0.013 0.000 1.022 113 T CA 0.221 62.333 62.100 0.020 0.000 0.980 113 T CB 0.039 68.921 68.868 0.022 0.000 1.044 113 T HN 0.789 nan 8.240 nan 0.000 0.501 114 D N 0.290 120.699 120.400 0.015 0.000 2.809 114 D HA 0.267 4.873 4.640 -0.057 0.000 0.336 114 D C -1.813 174.488 176.300 0.002 0.000 1.367 114 D CA -0.443 53.560 54.000 0.006 0.000 0.815 114 D CB 1.367 42.140 40.800 -0.046 0.000 1.381 114 D HN 0.395 nan 8.370 nan 0.000 0.471 115 H N -1.815 117.150 119.070 -0.174 0.000 3.016 115 H HA 0.683 5.207 4.556 -0.054 0.000 0.362 115 H C -1.155 174.047 175.328 -0.211 0.000 1.233 115 H CA -0.738 55.113 56.048 -0.328 0.000 1.124 115 H CB 0.808 30.207 29.762 -0.605 0.000 1.850 115 H HN 0.271 nan 8.280 nan 0.000 0.549 116 V N -0.740 119.034 119.914 -0.233 0.000 2.914 116 V HA 0.494 4.580 4.120 -0.057 0.000 0.314 116 V C -0.657 175.344 176.094 -0.155 0.000 1.084 116 V CA -0.948 61.221 62.300 -0.219 0.000 0.963 116 V CB 2.268 33.986 31.823 -0.175 0.000 1.025 116 V HN 0.786 nan 8.190 nan 0.000 0.432 117 D N 2.500 122.816 120.400 -0.140 0.000 2.168 117 D HA 0.639 5.245 4.640 -0.057 0.000 0.246 117 D C -0.633 175.574 176.300 -0.155 0.000 1.050 117 D CA -0.058 53.883 54.000 -0.099 0.000 0.857 117 D CB 2.413 43.180 40.800 -0.056 0.000 1.169 117 D HN 0.410 nan 8.370 nan 0.000 0.453 118 L N 2.789 123.909 121.223 -0.172 0.000 2.375 118 L HA 0.372 4.678 4.340 -0.057 0.000 0.268 118 L C -2.007 174.797 176.870 -0.111 0.000 1.058 118 L CA -1.495 53.221 54.840 -0.207 0.000 0.803 118 L CB 0.299 42.201 42.059 -0.262 0.000 1.212 118 L HN 0.154 nan 8.230 nan 0.000 0.451 119 P HA 0.058 nan 4.420 nan 0.000 0.268 119 P C -1.152 176.129 177.300 -0.032 0.000 1.208 119 P CA -0.278 62.797 63.100 -0.042 0.000 0.777 119 P CB 0.247 31.936 31.700 -0.019 0.000 0.875 120 Q N 1.369 121.159 119.800 -0.018 0.000 3.181 120 Q HA 0.189 4.495 4.340 -0.057 0.000 0.293 120 Q C -0.437 175.568 176.000 0.009 0.000 1.406 120 Q CA 0.238 56.035 55.803 -0.010 0.000 1.026 120 Q CB -0.171 28.562 28.738 -0.008 0.000 1.630 120 Q HN 0.314 nan 8.270 nan 0.000 0.553 121 D N 0.493 120.905 120.400 0.020 0.000 2.613 121 D HA 0.044 4.650 4.640 -0.057 0.000 0.230 121 D C 0.134 176.480 176.300 0.078 0.000 1.365 121 D CA -0.217 53.808 54.000 0.042 0.000 0.976 121 D CB 1.130 41.949 40.800 0.032 0.000 1.415 121 D HN 0.193 nan 8.370 nan 0.000 0.589 122 E N 1.684 121.956 120.200 0.120 0.000 2.160 122 E HA -0.154 4.162 4.350 -0.057 0.000 0.195 122 E C 0.688 177.412 176.600 0.206 0.000 0.991 122 E CA 1.010 57.559 56.400 0.249 0.000 0.810 122 E CB 0.409 30.304 29.700 0.325 0.000 0.742 122 E HN 0.517 nan 8.360 nan 0.000 0.466 123 D N 0.271 120.725 120.400 0.089 0.000 2.149 123 D HA -0.083 4.523 4.640 -0.057 0.000 0.201 123 D C 1.919 178.260 176.300 0.067 0.000 0.972 123 D CA 0.948 54.968 54.000 0.033 0.000 0.835 123 D CB 0.035 40.838 40.800 0.005 0.000 0.966 123 D HN 0.128 nan 8.370 nan 0.000 0.476 124 A N 1.138 124.006 122.820 0.081 0.000 1.898 124 A HA -0.113 4.173 4.320 -0.057 0.000 0.216 124 A C 2.315 179.983 177.584 0.141 0.000 1.181 124 A CA 0.725 52.818 52.037 0.094 0.000 0.620 124 A CB -0.629 18.408 19.000 0.062 0.000 0.819 124 A HN 0.124 nan 8.150 nan 0.000 0.442 125 I N -0.149 120.503 120.570 0.137 0.000 2.179 125 I HA -0.287 3.849 4.170 -0.057 0.000 0.242 125 I C 2.979 179.271 176.117 0.292 0.000 1.088 125 I CA 1.082 62.476 61.300 0.157 0.000 1.357 125 I CB -0.331 37.701 38.000 0.053 0.000 1.051 125 I HN 0.350 nan 8.210 nan 0.000 0.409 126 A N 0.726 123.737 122.820 0.318 0.000 1.883 126 A HA -0.205 4.081 4.320 -0.057 0.000 0.217 126 A C 2.541 180.281 177.584 0.260 0.000 1.186 126 A CA 2.036 54.187 52.037 0.190 0.000 0.624 126 A CB -0.944 17.827 19.000 -0.382 0.000 0.822 126 A HN 0.439 nan 8.150 nan 0.000 0.444 127 A N -1.821 121.115 122.820 0.193 0.000 1.902 127 A HA -0.121 4.165 4.320 -0.057 0.000 0.217 127 A C 2.177 179.902 177.584 0.235 0.000 1.181 127 A CA 1.654 53.808 52.037 0.195 0.000 0.623 127 A CB -0.793 18.289 19.000 0.137 0.000 0.818 127 A HN 0.705 nan 8.150 nan 0.000 0.443 128 Y N -0.365 120.019 120.300 0.140 0.000 2.200 128 Y HA -0.102 4.410 4.550 -0.064 0.000 0.290 128 Y C 2.062 178.064 175.900 0.169 0.000 1.137 128 Y CA 1.639 59.812 58.100 0.120 0.000 1.163 128 Y CB -0.134 38.371 38.460 0.075 0.000 0.988 128 Y HN 0.279 nan 8.280 nan 0.000 0.518 129 L N 0.539 122.023 121.223 0.435 0.000 2.046 129 L HA -0.113 4.193 4.340 -0.057 0.000 0.208 129 L C 2.417 179.622 176.870 0.559 0.000 1.077 129 L CA 2.159 57.271 54.840 0.453 0.000 0.747 129 L CB -1.157 41.225 42.059 0.538 0.000 0.896 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 A N -0.870 122.244 122.820 0.489 0.000 1.940 130 A HA -0.194 4.092 4.320 -0.057 0.000 0.219 130 A C 2.163 179.961 177.584 0.358 0.000 1.176 130 A CA 1.924 54.197 52.037 0.394 0.000 0.631 130 A CB -0.508 18.662 19.000 0.283 0.000 0.814 130 A HN 0.656 nan 8.150 nan 0.000 0.446 131 E N -1.031 119.299 120.200 0.216 0.000 2.190 131 E HA -0.049 4.268 4.350 -0.057 0.000 0.191 131 E C 1.127 177.769 176.600 0.070 0.000 0.978 131 E CA 1.147 57.609 56.400 0.104 0.000 0.839 131 E CB -0.109 29.562 29.700 -0.049 0.000 0.787 131 E HN 0.777 nan 8.360 nan 0.000 0.473 132 N N -0.512 118.147 118.700 -0.068 0.000 2.332 132 N HA 0.169 4.875 4.740 -0.057 0.000 0.190 132 N C 0.305 175.578 175.510 -0.395 0.000 1.117 132 N CA 0.471 53.367 53.050 -0.257 0.000 0.883 132 N CB 1.784 39.935 38.487 -0.560 0.000 1.089 132 N HN 0.123 nan 8.380 nan 0.000 0.480 133 G N 0.409 108.868 108.800 -0.568 0.000 2.384 133 G HA2 -0.104 3.822 3.960 -0.057 0.000 0.668 133 G HA3 -0.104 3.822 3.960 -0.057 0.000 0.668 133 G C -3.070 171.452 174.900 -0.630 0.000 1.280 133 G CA -1.260 43.041 45.100 -1.331 0.000 0.992 133 G HN -0.172 nan 8.290 nan 0.000 0.512 134 P HA 0.474 nan 4.420 nan 0.000 0.268 134 P C -0.079 177.202 177.300 -0.030 0.000 1.205 134 P CA 0.035 63.059 63.100 -0.127 0.000 0.771 134 P CB 0.486 32.158 31.700 -0.047 0.000 0.858 135 L N 1.485 122.731 121.223 0.037 0.000 2.354 135 L HA 0.689 4.995 4.340 -0.057 0.000 0.269 135 L C 0.310 177.197 176.870 0.029 0.000 1.005 135 L CA -1.302 53.563 54.840 0.042 0.000 0.819 135 L CB 1.942 44.023 42.059 0.038 0.000 1.311 135 L HN 0.289 nan 8.230 nan 0.000 0.423 136 A N 3.689 126.545 122.820 0.060 0.000 2.366 136 A HA 0.709 4.995 4.320 -0.057 0.000 0.272 136 A C -0.452 177.128 177.584 -0.007 0.000 1.135 136 A CA -0.249 51.817 52.037 0.048 0.000 0.804 136 A CB 0.201 19.290 19.000 0.148 0.000 1.064 136 A HN 0.697 nan 8.150 nan 0.000 0.499 137 I N -1.016 119.517 120.570 -0.062 0.000 2.969 137 I HA 0.884 5.020 4.170 -0.057 0.000 0.307 137 I C -0.237 175.813 176.117 -0.112 0.000 1.149 137 I CA -1.163 60.081 61.300 -0.093 0.000 1.008 137 I CB 2.311 40.224 38.000 -0.145 0.000 1.232 137 I HN 0.634 nan 8.210 nan 0.000 0.435 138 A N 3.924 126.685 122.820 -0.097 0.000 2.325 138 A HA 0.884 5.170 4.320 -0.057 0.000 0.333 138 A C -0.420 177.097 177.584 -0.111 0.000 1.155 138 A CA -0.424 51.551 52.037 -0.103 0.000 0.814 138 A CB 1.486 20.452 19.000 -0.056 0.000 1.206 138 A HN 1.304 nan 8.150 nan 0.000 0.482 139 V N -0.988 118.844 119.914 -0.137 0.000 3.130 139 V HA 0.600 4.686 4.120 -0.057 0.000 0.310 139 V C -0.759 175.255 176.094 -0.132 0.000 1.158 139 V CA -1.005 61.212 62.300 -0.139 0.000 1.029 139 V CB 1.913 33.608 31.823 -0.214 0.000 1.057 139 V HN 0.780 nan 8.190 nan 0.000 0.436 140 D N 1.895 122.233 120.400 -0.103 0.000 2.338 140 D HA 0.473 5.079 4.640 -0.057 0.000 0.255 140 D C 0.770 176.948 176.300 -0.202 0.000 1.237 140 D CA 0.483 54.428 54.000 -0.092 0.000 0.883 140 D CB 1.703 42.490 40.800 -0.022 0.000 1.087 140 D HN 0.974 nan 8.370 nan 0.000 0.485 141 A N 3.320 125.995 122.820 -0.242 0.000 2.337 141 A HA 0.048 4.334 4.320 -0.057 0.000 0.227 141 A C 1.890 179.456 177.584 -0.031 0.000 1.259 141 A CA 0.018 51.805 52.037 -0.417 0.000 0.870 141 A CB -0.113 18.655 19.000 -0.387 0.000 0.927 141 A HN 0.595 nan 8.150 nan 0.000 0.497 142 T N 0.280 114.853 114.554 0.031 0.000 2.665 142 T HA -0.141 4.175 4.350 -0.057 0.000 0.268 142 T C 2.014 176.838 174.700 0.206 0.000 1.035 142 T CA 2.209 64.370 62.100 0.103 0.000 1.151 142 T CB -0.165 68.747 68.868 0.074 0.000 0.862 142 T HN 0.505 nan 8.240 nan 0.000 0.438 143 S N 0.485 116.349 115.700 0.273 0.000 2.522 143 S HA 0.126 4.562 4.470 -0.057 0.000 0.227 143 S C 1.370 176.279 174.600 0.516 0.000 0.986 143 S CA 0.145 58.549 58.200 0.340 0.000 0.929 143 S CB -0.320 63.055 63.200 0.292 0.000 0.769 143 S HN 0.336 nan 8.310 nan 0.000 0.529 144 F N 1.707 121.823 119.950 0.278 0.000 2.325 144 F HA 0.101 4.581 4.527 -0.078 0.000 0.299 144 F C 2.117 178.320 175.800 0.672 0.000 1.090 144 F CA 0.258 58.541 58.000 0.471 0.000 1.392 144 F CB -0.639 38.566 39.000 0.341 0.000 1.053 144 F HN 0.196 nan 8.300 nan 0.000 0.521 145 M N -0.681 119.296 119.600 0.629 0.000 2.213 145 M HA -0.153 4.293 4.480 -0.057 0.000 0.263 145 M C 0.924 177.472 176.300 0.413 0.000 1.062 145 M CA 1.433 57.004 55.300 0.451 0.000 1.105 145 M CB -0.906 31.824 32.600 0.216 0.000 1.385 145 M HN 0.033 nan 8.290 nan 0.000 0.417 146 D N -1.430 119.185 120.400 0.359 0.000 2.369 146 D HA 0.047 4.653 4.640 -0.057 0.000 0.211 146 D C 0.036 176.468 176.300 0.220 0.000 1.077 146 D CA -0.064 54.081 54.000 0.241 0.000 0.842 146 D CB 0.012 40.911 40.800 0.165 0.000 0.947 146 D HN 0.291 nan 8.370 nan 0.000 0.509 147 Y N 1.952 122.348 120.300 0.161 0.000 2.442 147 Y HA 0.025 4.546 4.550 -0.049 0.000 0.330 147 Y C 1.109 176.871 175.900 -0.230 0.000 1.129 147 Y CA 0.526 58.602 58.100 -0.040 0.000 1.365 147 Y CB 0.506 38.921 38.460 -0.075 0.000 1.233 147 Y HN -0.219 nan 8.280 nan 0.000 0.529 148 N N 3.308 121.534 118.700 -0.791 0.000 2.257 148 N HA 0.274 4.980 4.740 -0.057 0.000 0.200 148 N C 0.014 174.928 175.510 -0.993 0.000 1.163 148 N CA 0.746 53.343 53.050 -0.755 0.000 0.891 148 N CB 1.402 39.655 38.487 -0.390 0.000 1.067 148 N HN 0.846 nan 8.380 nan 0.000 0.497 149 G N -0.983 106.949 108.800 -1.446 0.000 2.337 149 G HA2 0.420 4.346 3.960 -0.057 0.000 0.298 149 G HA3 0.420 4.346 3.960 -0.057 0.000 0.298 149 G C -0.435 174.153 174.900 -0.519 0.000 1.335 149 G CA 0.084 44.627 45.100 -0.928 0.000 0.875 149 G HN 0.414 nan 8.290 nan 0.000 0.579 150 G N -1.481 107.206 108.800 -0.189 0.000 2.698 150 G HA2 0.196 4.122 3.960 -0.057 0.000 0.225 150 G HA3 0.196 4.122 3.960 -0.057 0.000 0.225 150 G C -0.283 174.651 174.900 0.057 0.000 1.345 150 G CA -0.186 44.872 45.100 -0.071 0.000 0.871 150 G HN 1.442 nan 8.290 nan 0.000 0.540 151 I N 0.529 121.107 120.570 0.014 0.000 2.304 151 I HA 0.347 4.483 4.170 -0.057 0.000 0.291 151 I C 0.483 176.658 176.117 0.096 0.000 1.018 151 I CA -0.680 60.640 61.300 0.032 0.000 1.260 151 I CB 1.297 39.299 38.000 0.003 0.000 1.390 151 I HN 0.518 nan 8.210 nan 0.000 0.475 152 L N 7.417 128.707 121.223 0.112 0.000 2.361 152 L HA 0.213 4.519 4.340 -0.057 0.000 0.278 152 L C 1.124 178.058 176.870 0.107 0.000 1.113 152 L CA 0.765 55.673 54.840 0.114 0.000 0.849 152 L CB 0.857 42.947 42.059 0.051 0.000 1.155 152 L HN 0.781 nan 8.230 nan 0.000 0.452 153 T N -1.537 113.079 114.554 0.102 0.000 3.040 153 T HA 0.155 4.471 4.350 -0.057 0.000 0.266 153 T C 0.516 175.271 174.700 0.093 0.000 1.005 153 T CA 0.418 62.576 62.100 0.096 0.000 0.906 153 T CB -0.177 68.737 68.868 0.078 0.000 1.082 153 T HN 0.590 nan 8.240 nan 0.000 0.531 154 S N 0.494 116.253 115.700 0.098 0.000 2.474 154 S HA 0.400 4.836 4.470 -0.057 0.000 0.224 154 S C 0.047 174.712 174.600 0.108 0.000 1.209 154 S CA -0.793 57.462 58.200 0.091 0.000 1.212 154 S CB -0.802 62.445 63.200 0.078 0.000 1.137 154 S HN 0.467 nan 8.310 nan 0.000 0.446 155 c N 3.313 121.987 118.600 0.123 0.000 2.632 155 c HA 0.448 4.984 4.570 -0.057 0.000 0.415 155 c C 1.130 175.293 174.090 0.123 0.000 1.332 155 c CA 0.430 56.849 56.329 0.149 0.000 1.874 155 c CB -0.793 41.824 42.510 0.178 0.000 2.596 155 c HN 0.739 nan 8.230 nan 0.000 0.590 156 T N 5.558 120.185 114.554 0.122 0.000 2.871 156 T HA 0.100 4.416 4.350 -0.057 0.000 0.296 156 T C 0.364 175.109 174.700 0.076 0.000 0.998 156 T CA 0.635 62.789 62.100 0.089 0.000 1.162 156 T CB 0.276 69.195 68.868 0.085 0.000 0.947 156 T HN 0.808 nan 8.240 nan 0.000 0.536 157 S N 3.413 119.148 115.700 0.059 0.000 2.128 157 S HA 0.230 4.666 4.470 -0.057 0.000 0.157 157 S C 0.510 175.129 174.600 0.032 0.000 1.650 157 S CA -0.729 57.499 58.200 0.047 0.000 1.269 157 S CB 0.446 63.679 63.200 0.055 0.000 1.227 157 S HN 0.635 nan 8.310 nan 0.000 0.405 158 E N 0.942 121.157 120.200 0.024 0.000 2.414 158 E HA 0.145 4.461 4.350 -0.057 0.000 0.208 158 E C 0.323 176.928 176.600 0.008 0.000 0.820 158 E CA 0.363 56.773 56.400 0.017 0.000 1.143 158 E CB 0.512 30.224 29.700 0.019 0.000 1.150 158 E HN 0.515 nan 8.360 nan 0.000 0.540 159 Q N 0.650 120.451 119.800 0.002 0.000 2.281 159 Q HA 0.343 4.649 4.340 -0.057 0.000 0.263 159 Q C -1.669 174.324 176.000 -0.012 0.000 0.989 159 Q CA -0.196 55.604 55.803 -0.005 0.000 0.852 159 Q CB 1.449 30.184 28.738 -0.005 0.000 1.337 159 Q HN -0.025 nan 8.270 nan 0.000 0.418 160 L N 4.102 125.316 121.223 -0.015 0.000 2.410 160 L HA 0.311 4.617 4.340 -0.057 0.000 0.273 160 L C 0.058 176.921 176.870 -0.012 0.000 1.144 160 L CA 0.296 55.123 54.840 -0.022 0.000 0.863 160 L CB 0.457 42.503 42.059 -0.022 0.000 1.140 160 L HN 0.863 nan 8.230 nan 0.000 0.463 161 D N -0.474 119.923 120.400 -0.005 0.000 2.530 161 D HA 0.086 4.692 4.640 -0.057 0.000 0.253 161 D C -0.125 176.229 176.300 0.091 0.000 1.338 161 D CA -0.196 53.816 54.000 0.021 0.000 0.806 161 D CB 0.165 40.965 40.800 0.001 0.000 1.160 161 D HN 0.432 nan 8.370 nan 0.000 0.514 162 H N -0.287 118.734 119.070 -0.082 0.000 2.974 162 H HA 0.664 5.218 4.556 -0.003 0.000 0.366 162 H C -1.000 174.271 175.328 -0.095 0.000 1.155 162 H CA -0.493 55.499 56.048 -0.093 0.000 1.186 162 H CB 2.132 31.766 29.762 -0.213 0.000 1.799 162 H HN 0.054 nan 8.280 nan 0.000 0.541 163 G N 2.750 111.383 108.800 -0.278 0.000 2.417 163 G HA2 0.582 4.508 3.960 -0.057 0.000 0.320 163 G HA3 0.582 4.508 3.960 -0.057 0.000 0.320 163 G C -0.790 173.786 174.900 -0.540 0.000 1.204 163 G CA -0.053 44.872 45.100 -0.291 0.000 0.923 163 G HN 0.722 nan 8.290 nan 0.000 0.466 164 V N 0.308 119.973 119.914 -0.416 0.000 3.105 164 V HA 0.858 4.944 4.120 -0.057 0.000 0.311 164 V C -1.147 174.847 176.094 -0.166 0.000 1.287 164 V CA -1.371 60.719 62.300 -0.350 0.000 1.066 164 V CB 1.705 33.308 31.823 -0.367 0.000 1.105 164 V HN 0.694 nan 8.190 nan 0.000 0.462 165 L N 1.334 122.494 121.223 -0.105 0.000 2.349 165 L HA 0.718 5.024 4.340 -0.057 0.000 0.278 165 L C -0.916 175.973 176.870 0.032 0.000 0.996 165 L CA -0.601 54.222 54.840 -0.028 0.000 0.825 165 L CB 1.347 43.403 42.059 -0.006 0.000 1.243 165 L HN 0.815 nan 8.230 nan 0.000 0.412 166 L N 6.130 127.376 121.223 0.039 0.000 2.278 166 L HA 0.363 4.669 4.340 -0.057 0.000 0.287 166 L C 0.622 177.617 176.870 0.208 0.000 1.072 166 L CA 0.366 55.263 54.840 0.094 0.000 0.819 166 L CB 1.400 43.444 42.059 -0.026 0.000 1.176 166 L HN 0.615 nan 8.230 nan 0.000 0.435 167 V N 2.213 122.315 119.914 0.313 0.000 3.645 167 V HA 0.824 4.910 4.120 -0.057 0.000 0.275 167 V C 0.562 176.938 176.094 0.470 0.000 1.356 167 V CA 0.700 63.232 62.300 0.386 0.000 1.051 167 V CB -0.130 31.923 31.823 0.383 0.000 0.828 167 V HN 0.859 nan 8.190 nan 0.000 0.441 168 G N -0.151 108.924 108.800 0.457 0.000 2.340 168 G HA2 0.573 4.499 3.960 -0.057 0.000 0.299 168 G HA3 0.573 4.499 3.960 -0.057 0.000 0.299 168 G C -1.608 173.580 174.900 0.481 0.000 1.291 168 G CA -0.099 45.214 45.100 0.356 0.000 0.841 168 G HN 1.146 nan 8.290 nan 0.000 0.500 169 Y N -1.908 118.465 120.300 0.123 0.000 2.713 169 Y HA 0.816 5.327 4.550 -0.065 0.000 0.335 169 Y C -1.507 174.197 175.900 -0.326 0.000 1.222 169 Y CA -1.558 56.478 58.100 -0.108 0.000 1.061 169 Y CB 1.760 40.026 38.460 -0.324 0.000 1.314 169 Y HN 0.687 nan 8.280 nan 0.000 0.453 170 N N 1.023 119.438 118.700 -0.475 0.000 2.558 170 N HA 0.262 4.968 4.740 -0.057 0.000 0.285 170 N C -1.166 174.108 175.510 -0.394 0.000 1.112 170 N CA -0.433 52.288 53.050 -0.548 0.000 0.857 170 N CB 1.327 39.291 38.487 -0.870 0.000 1.376 170 N HN 0.814 nan 8.380 nan 0.000 0.526 171 D N 1.626 121.945 120.400 -0.135 0.000 2.347 171 D HA 0.132 4.738 4.640 -0.057 0.000 0.213 171 D C 0.482 176.719 176.300 -0.105 0.000 0.985 171 D CA 0.450 54.380 54.000 -0.116 0.000 0.879 171 D CB 0.331 41.104 40.800 -0.044 0.000 0.919 171 D HN 0.571 nan 8.370 nan 0.000 0.526 172 A N 0.300 123.053 122.820 -0.111 0.000 3.258 172 A HA 0.440 4.726 4.320 -0.057 0.000 0.275 172 A C 0.309 177.864 177.584 -0.049 0.000 1.452 172 A CA -0.230 51.765 52.037 -0.070 0.000 1.120 172 A CB -0.058 18.905 19.000 -0.063 0.000 1.107 172 A HN -0.008 nan 8.150 nan 0.000 0.651 173 S N 0.463 116.139 115.700 -0.041 0.000 2.564 173 S HA 0.520 4.956 4.470 -0.057 0.000 0.274 173 S C -1.473 173.150 174.600 0.037 0.000 1.124 173 S CA -0.816 57.408 58.200 0.041 0.000 0.869 173 S CB 1.048 64.335 63.200 0.146 0.000 1.105 173 S HN 0.456 nan 8.310 nan 0.000 0.472 174 N N 3.925 122.660 118.700 0.057 0.000 2.569 174 N HA 0.404 5.110 4.740 -0.057 0.000 0.254 174 N C -2.615 172.934 175.510 0.065 0.000 1.004 174 N CA -0.778 52.298 53.050 0.044 0.000 0.904 174 N CB 1.596 40.098 38.487 0.025 0.000 1.165 174 N HN 0.558 nan 8.380 nan 0.000 0.513 175 P HA 0.490 nan 4.420 nan 0.000 0.280 175 P C -2.860 174.499 177.300 0.098 0.000 1.272 175 P CA -1.479 61.663 63.100 0.070 0.000 0.819 175 P CB 0.237 31.980 31.700 0.072 0.000 1.122 176 P HA 0.146 nan 4.420 nan 0.000 0.272 176 P C -1.048 176.238 177.300 -0.025 0.000 1.223 176 P CA 0.306 63.350 63.100 -0.093 0.000 0.784 176 P CB -0.009 31.593 31.700 -0.164 0.000 0.923 177 Y N -2.074 118.166 120.300 -0.100 0.000 2.597 177 Y HA 0.682 5.194 4.550 -0.063 0.000 0.340 177 Y C -1.433 174.430 175.900 -0.061 0.000 1.097 177 Y CA -1.630 56.437 58.100 -0.055 0.000 1.037 177 Y CB 0.563 39.047 38.460 0.041 0.000 1.305 177 Y HN 0.310 nan 8.280 nan 0.000 0.463 178 W N 2.488 123.982 121.300 0.324 0.000 2.381 178 W HA 0.719 5.361 4.660 -0.029 0.000 0.329 178 W C -0.813 175.926 176.519 0.367 0.000 1.157 178 W CA -0.739 56.786 57.345 0.301 0.000 1.240 178 W CB 1.372 30.956 29.460 0.206 0.000 1.199 178 W HN 0.369 nan 8.180 nan 0.000 0.579 179 I N 3.857 124.795 120.570 0.612 0.000 2.339 179 I HA 0.361 4.497 4.170 -0.057 0.000 0.290 179 I C -0.409 175.948 176.117 0.400 0.000 0.994 179 I CA -0.585 60.983 61.300 0.447 0.000 1.191 179 I CB 0.616 38.836 38.000 0.367 0.000 1.343 179 I HN 0.162 nan 8.210 nan 0.000 0.458 180 I N 6.232 127.008 120.570 0.343 0.000 2.465 180 I HA 0.319 4.455 4.170 -0.057 0.000 0.291 180 I C -0.160 176.070 176.117 0.188 0.000 1.014 180 I CA -0.785 60.654 61.300 0.232 0.000 1.093 180 I CB 2.048 40.130 38.000 0.136 0.000 1.267 180 I HN 0.491 nan 8.210 nan 0.000 0.431 181 K N 5.078 125.496 120.400 0.029 0.000 2.276 181 K HA 0.267 4.553 4.320 -0.057 0.000 0.285 181 K C -0.559 175.868 176.600 -0.288 0.000 1.062 181 K CA -0.367 55.686 56.287 -0.389 0.000 0.918 181 K CB 0.719 33.065 32.500 -0.258 0.000 1.055 181 K HN 0.487 nan 8.250 nan 0.000 0.477 182 N N 0.770 119.263 118.700 -0.345 0.000 2.502 182 N HA 0.196 4.902 4.740 -0.057 0.000 0.280 182 N C -0.736 174.534 175.510 -0.401 0.000 1.223 182 N CA -0.533 52.264 53.050 -0.423 0.000 0.966 182 N CB 1.471 39.578 38.487 -0.633 0.000 1.203 182 N HN 0.516 nan 8.380 nan 0.000 0.565 183 S N -0.138 115.262 115.700 -0.500 0.000 2.592 183 S HA 0.291 4.727 4.470 -0.057 0.000 0.243 183 S C -0.623 173.851 174.600 -0.210 0.000 1.160 183 S CA -0.675 57.276 58.200 -0.416 0.000 1.145 183 S CB -0.513 62.326 63.200 -0.602 0.000 0.909 183 S HN 0.534 nan 8.310 nan 0.000 0.487 184 W N 3.096 124.212 121.300 -0.307 0.000 2.693 184 W HA 0.518 5.166 4.660 -0.020 0.000 0.415 184 W C 0.640 177.111 176.519 -0.081 0.000 0.932 184 W CA -0.641 56.542 57.345 -0.270 0.000 2.200 184 W CB -1.367 27.817 29.460 -0.459 0.000 1.188 184 W HN 0.760 nan 8.180 nan 0.000 0.665 185 S N 0.554 116.320 115.700 0.110 0.000 3.656 185 S HA -0.277 4.159 4.470 -0.057 0.000 0.764 185 S C 0.674 175.378 174.600 0.174 0.000 1.134 185 S CA 0.346 58.615 58.200 0.115 0.000 1.138 185 S CB -0.891 62.382 63.200 0.122 0.000 0.596 185 S HN 0.329 nan 8.310 nan 0.000 0.459 186 N N 1.072 119.856 118.700 0.140 0.000 2.571 186 N HA 0.002 4.708 4.740 -0.057 0.000 0.189 186 N C 1.216 176.825 175.510 0.165 0.000 1.154 186 N CA 1.347 54.491 53.050 0.157 0.000 0.907 186 N CB -0.494 38.070 38.487 0.129 0.000 0.977 186 N HN 0.618 nan 8.380 nan 0.000 0.449 187 M N -1.532 118.175 119.600 0.179 0.000 2.556 187 M HA 0.186 4.632 4.480 -0.057 0.000 0.245 187 M C -0.101 176.323 176.300 0.207 0.000 1.128 187 M CA -0.199 55.194 55.300 0.155 0.000 1.069 187 M CB -0.996 31.679 32.600 0.124 0.000 1.469 187 M HN 0.285 nan 8.290 nan 0.000 0.494 188 W N 1.282 122.650 121.300 0.113 0.000 2.438 188 W HA 0.488 5.117 4.660 -0.051 0.000 0.324 188 W C 0.912 177.521 176.519 0.149 0.000 1.119 188 W CA 1.053 58.494 57.345 0.161 0.000 1.221 188 W CB 0.691 30.314 29.460 0.271 0.000 1.253 188 W HN 0.530 nan 8.180 nan 0.000 0.555 189 G N 3.637 111.903 108.800 -0.890 0.000 2.566 189 G HA2 -0.321 3.606 3.960 -0.057 0.000 0.280 189 G HA3 -0.321 3.606 3.960 -0.057 0.000 0.280 189 G C -0.351 174.383 174.900 -0.277 0.000 1.225 189 G CA 0.243 44.853 45.100 -0.816 0.000 0.966 189 G HN 0.683 nan 8.290 nan 0.000 0.560 190 E N 1.405 121.564 120.200 -0.068 0.000 2.069 190 E HA 0.385 4.701 4.350 -0.057 0.000 0.254 190 E C 0.036 176.724 176.600 0.147 0.000 1.088 190 E CA 0.306 56.716 56.400 0.016 0.000 1.017 190 E CB 0.356 30.080 29.700 0.040 0.000 1.226 190 E HN 0.563 nan 8.360 nan 0.000 0.458 191 D N 1.796 122.266 120.400 0.116 0.000 2.772 191 D HA -0.213 4.394 4.640 -0.057 0.000 0.233 191 D C 0.829 177.312 176.300 0.305 0.000 1.143 191 D CA 1.680 55.789 54.000 0.183 0.000 0.700 191 D CB -1.121 39.775 40.800 0.160 0.000 1.076 191 D HN 0.824 nan 8.370 nan 0.000 0.430 192 G N -2.260 106.707 108.800 0.279 0.000 2.176 192 G HA2 -0.308 3.618 3.960 -0.057 0.000 0.232 192 G HA3 -0.308 3.618 3.960 -0.057 0.000 0.232 192 G C 0.153 175.130 174.900 0.128 0.000 0.986 192 G CA 0.201 45.449 45.100 0.247 0.000 0.643 192 G HN 0.474 nan 8.290 nan 0.000 0.522 193 Y N -0.442 119.987 120.300 0.215 0.000 2.534 193 Y HA 0.800 5.324 4.550 -0.043 0.000 0.329 193 Y C 0.477 176.446 175.900 0.114 0.000 1.154 193 Y CA -0.817 57.386 58.100 0.170 0.000 1.192 193 Y CB 1.774 40.297 38.460 0.105 0.000 1.275 193 Y HN 0.259 nan 8.280 nan 0.000 0.491 194 I N 1.338 122.014 120.570 0.176 0.000 2.686 194 I HA 0.528 4.664 4.170 -0.057 0.000 0.295 194 I C -1.352 174.737 176.117 -0.048 0.000 1.114 194 I CA -0.887 60.315 61.300 -0.164 0.000 1.038 194 I CB 1.559 39.146 38.000 -0.688 0.000 1.238 194 I HN 0.613 nan 8.210 nan 0.000 0.420 195 R N 7.649 128.102 120.500 -0.078 0.000 2.338 195 R HA 0.643 4.949 4.340 -0.057 0.000 0.317 195 R C -0.858 175.446 176.300 0.007 0.000 0.968 195 R CA -0.651 55.453 56.100 0.006 0.000 0.849 195 R CB 1.766 31.952 30.300 -0.190 0.000 1.128 195 R HN 0.607 nan 8.270 nan 0.000 0.448 196 I N -1.819 118.849 120.570 0.163 0.000 2.740 196 I HA 0.467 4.603 4.170 -0.057 0.000 0.303 196 I C -0.126 176.161 176.117 0.283 0.000 1.044 196 I CA -1.089 60.322 61.300 0.184 0.000 1.064 196 I CB 2.114 40.233 38.000 0.198 0.000 1.249 196 I HN 0.555 nan 8.210 nan 0.000 0.433 197 E N 4.196 124.526 120.200 0.216 0.000 2.452 197 E HA 0.003 4.319 4.350 -0.057 0.000 0.261 197 E C -0.746 175.971 176.600 0.195 0.000 0.987 197 E CA -0.180 56.329 56.400 0.182 0.000 0.926 197 E CB 0.800 30.580 29.700 0.133 0.000 0.934 197 E HN 0.624 nan 8.360 nan 0.000 0.452 198 K N 2.852 123.260 120.400 0.014 0.000 2.185 198 K HA 0.392 4.678 4.320 -0.057 0.000 0.269 198 K C 0.254 176.816 176.600 -0.063 0.000 0.987 198 K CA 0.290 56.465 56.287 -0.188 0.000 0.865 198 K CB 0.981 33.010 32.500 -0.785 0.000 1.090 198 K HN 0.695 nan 8.250 nan 0.000 0.450 199 G N 2.149 110.982 108.800 0.056 0.000 2.201 199 G HA2 -0.243 3.683 3.960 -0.057 0.000 0.212 199 G HA3 -0.243 3.683 3.960 -0.057 0.000 0.212 199 G C 0.369 175.313 174.900 0.073 0.000 0.994 199 G CA 0.321 45.446 45.100 0.041 0.000 0.644 199 G HN 0.734 nan 8.290 nan 0.000 0.508 200 T N -2.075 112.543 114.554 0.106 0.000 3.252 200 T HA 0.406 4.722 4.350 -0.057 0.000 0.286 200 T C 0.620 175.386 174.700 0.109 0.000 1.013 200 T CA 0.641 62.796 62.100 0.092 0.000 0.914 200 T CB 0.172 69.088 68.868 0.081 0.000 1.131 200 T HN 0.976 nan 8.240 nan 0.000 0.529 201 N N 2.735 121.518 118.700 0.138 0.000 2.707 201 N HA -0.169 4.537 4.740 -0.057 0.000 0.253 201 N C -0.456 175.124 175.510 0.117 0.000 0.998 201 N CA 0.410 53.535 53.050 0.125 0.000 0.751 201 N CB -1.009 37.527 38.487 0.081 0.000 0.920 201 N HN 0.584 nan 8.380 nan 0.000 0.539 202 Q N -0.243 119.651 119.800 0.157 0.000 2.286 202 Q HA 0.061 4.367 4.340 -0.057 0.000 0.290 202 Q C 1.226 177.305 176.000 0.132 0.000 1.049 202 Q CA 0.930 56.824 55.803 0.151 0.000 0.923 202 Q CB 0.050 28.903 28.738 0.192 0.000 1.183 202 Q HN 0.608 nan 8.270 nan 0.000 0.383 203 c N 1.047 119.718 118.600 0.117 0.000 4.326 203 c HA -0.222 4.314 4.570 -0.057 0.000 0.284 203 c C 1.030 175.142 174.090 0.038 0.000 1.419 203 c CA 0.287 56.671 56.329 0.093 0.000 1.920 203 c CB -2.850 39.746 42.510 0.144 0.000 1.306 203 c HN 1.016 nan 8.230 nan 0.000 0.786 204 L N -3.319 117.928 121.223 0.039 0.000 3.865 204 L HA -0.333 3.973 4.340 -0.057 0.000 0.408 204 L C 1.692 178.555 176.870 -0.011 0.000 1.209 204 L CA 1.139 55.988 54.840 0.016 0.000 0.940 204 L CB -1.568 40.494 42.059 0.005 0.000 1.971 204 L HN 0.737 nan 8.230 nan 0.000 0.899 205 M N -1.438 118.153 119.600 -0.015 0.000 2.460 205 M HA -0.048 4.398 4.480 -0.057 0.000 0.263 205 M C 1.517 177.745 176.300 -0.119 0.000 1.071 205 M CA 2.237 57.486 55.300 -0.086 0.000 1.096 205 M CB -0.586 31.931 32.600 -0.138 0.000 1.408 205 M HN 0.459 nan 8.290 nan 0.000 0.463 206 N N -0.569 118.094 118.700 -0.061 0.000 2.461 206 N HA -0.074 4.632 4.740 -0.057 0.000 0.188 206 N C 1.269 176.751 175.510 -0.046 0.000 1.134 206 N CA 0.625 53.642 53.050 -0.056 0.000 0.878 206 N CB -0.508 37.978 38.487 -0.002 0.000 0.972 206 N HN 0.513 nan 8.380 nan 0.000 0.456 207 Q N 0.081 119.858 119.800 -0.040 0.000 2.187 207 Q HA 0.205 4.511 4.340 -0.057 0.000 0.199 207 Q C 0.009 175.992 176.000 -0.029 0.000 0.957 207 Q CA 1.131 56.918 55.803 -0.027 0.000 0.857 207 Q CB 0.252 28.979 28.738 -0.019 0.000 0.929 207 Q HN 0.556 nan 8.270 nan 0.000 0.453 208 A N 0.424 123.221 122.820 -0.038 0.000 3.409 208 A HA 0.452 4.738 4.320 -0.057 0.000 0.282 208 A C -0.766 176.800 177.584 -0.031 0.000 1.064 208 A CA -0.428 51.594 52.037 -0.025 0.000 0.889 208 A CB 0.495 19.486 19.000 -0.016 0.000 1.251 208 A HN -0.030 nan 8.150 nan 0.000 0.538 209 V N 0.937 120.822 119.914 -0.048 0.000 2.427 209 V HA 0.759 4.845 4.120 -0.057 0.000 0.286 209 V C 0.319 176.386 176.094 -0.045 0.000 1.034 209 V CA -0.091 62.172 62.300 -0.062 0.000 0.893 209 V CB 1.453 33.212 31.823 -0.107 0.000 0.982 209 V HN 0.672 nan 8.190 nan 0.000 0.452 210 S N 2.246 117.946 115.700 -0.001 0.000 2.618 210 S HA 0.806 5.242 4.470 -0.057 0.000 0.277 210 S C -0.793 173.806 174.600 -0.001 0.000 1.138 210 S CA -0.636 57.581 58.200 0.028 0.000 0.844 210 S CB 2.138 65.472 63.200 0.224 0.000 1.127 210 S HN 0.801 nan 8.310 nan 0.000 0.474 211 S N 0.209 115.825 115.700 -0.140 0.000 2.537 211 S HA 0.721 5.157 4.470 -0.057 0.000 0.271 211 S C -0.805 173.503 174.600 -0.487 0.000 1.148 211 S CA -0.374 57.710 58.200 -0.193 0.000 0.868 211 S CB 1.179 64.358 63.200 -0.035 0.000 1.115 211 S HN 1.091 nan 8.310 nan 0.000 0.461 212 A N 2.333 124.811 122.820 -0.569 0.000 2.406 212 A HA 0.628 4.914 4.320 -0.057 0.000 0.243 212 A C -0.416 177.086 177.584 -0.137 0.000 1.082 212 A CA -0.220 51.561 52.037 -0.427 0.000 0.786 212 A CB 0.201 19.109 19.000 -0.154 0.000 1.029 212 A HN 0.903 nan 8.150 nan 0.000 0.495 213 V N 2.105 121.973 119.914 -0.077 0.000 2.448 213 V HA 0.376 4.462 4.120 -0.057 0.000 0.295 213 V C -0.334 175.777 176.094 0.029 0.000 1.025 213 V CA -0.491 61.803 62.300 -0.009 0.000 0.859 213 V CB 1.473 33.288 31.823 -0.012 0.000 0.988 213 V HN 0.611 nan 8.190 nan 0.000 0.431 214 V N 4.789 124.736 119.914 0.055 0.000 2.370 214 V HA 0.877 4.963 4.120 -0.057 0.000 0.279 214 V C 0.765 176.894 176.094 0.059 0.000 1.029 214 V CA 0.592 62.957 62.300 0.109 0.000 0.870 214 V CB 0.656 32.584 31.823 0.174 0.000 0.984 214 V HN 1.332 nan 8.190 nan 0.000 0.451 215 G N 0.000 108.840 108.800 0.066 0.000 5.446 215 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 215 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 215 G CA 0.000 45.120 45.100 0.034 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925