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 3gnu_1_P DATA FIRST_RESID 1 DATA SEQUENCE AVINHDAVPV WPQPEPADAT QALAVRFKPQ LDVVNGcQPY PAVDPQGNTS DATA SEQUENCE GGLKPSGSQA AAcRDMSKAQ VYSRSGTYNG YYDIMYSWYM PKDSPSIGIG DATA SEQUENCE HRHDWENVVV WLDNAASANI VALSASAHSG YKKSFPADKS YLDGITAKIS DATA SEQUENCE YKSTWPLDHE LGFTTSAGKQ QPLIQWEQMT QAARDALEST DFGNANVPFK DATA SEQUENCE SNFQDKLVKA FF 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 V N 2.290 122.210 119.914 0.010 0.000 2.488 2 V HA 0.506 4.625 4.120 -0.001 0.000 0.277 2 V C 0.357 176.481 176.094 0.051 0.000 1.046 2 V CA 0.372 62.690 62.300 0.029 0.000 0.986 2 V CB 0.494 32.333 31.823 0.027 0.000 0.989 2 V HN 0.846 nan 8.190 nan 0.000 0.475 3 I N 1.598 122.213 120.570 0.075 0.000 3.067 3 I HA 0.687 4.856 4.170 -0.001 0.000 0.312 3 I C -0.121 176.063 176.117 0.111 0.000 1.073 3 I CA -1.242 60.105 61.300 0.077 0.000 1.016 3 I CB 1.892 39.929 38.000 0.061 0.000 1.227 3 I HN 0.293 nan 8.210 nan 0.000 0.456 4 N N 2.482 121.242 118.700 0.100 0.000 2.407 4 N HA -0.035 4.704 4.740 -0.001 0.000 0.250 4 N C 1.171 176.774 175.510 0.155 0.000 1.236 4 N CA 0.048 53.179 53.050 0.135 0.000 0.879 4 N CB 0.248 38.790 38.487 0.093 0.000 1.088 4 N HN 0.833 nan 8.380 nan 0.000 0.450 5 H N 1.441 120.578 119.070 0.112 0.000 2.387 5 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 5 H C 0.185 175.639 175.328 0.211 0.000 1.099 5 H CA 1.646 57.785 56.048 0.152 0.000 1.315 5 H CB -0.044 29.754 29.762 0.060 0.000 1.380 5 H HN 0.608 nan 8.280 nan 0.000 0.513 6 D N 0.415 120.382 120.400 -0.720 0.000 2.328 6 D HA 0.194 4.833 4.640 -0.001 0.000 0.226 6 D C 1.457 177.702 176.300 -0.092 0.000 1.066 6 D CA 0.592 54.357 54.000 -0.392 0.000 0.861 6 D CB -0.131 40.382 40.800 -0.480 0.000 0.912 6 D HN 0.502 nan 8.370 nan 0.000 0.521 7 A N 0.055 122.857 122.820 -0.029 0.000 2.343 7 A HA 0.303 4.622 4.320 -0.001 0.000 0.223 7 A C 0.692 178.302 177.584 0.043 0.000 1.214 7 A CA -0.267 51.778 52.037 0.013 0.000 0.900 7 A CB 0.343 19.355 19.000 0.021 0.000 0.942 7 A HN 0.110 nan 8.150 nan 0.000 0.507 8 V N 3.480 123.445 119.914 0.085 0.000 2.521 8 V HA 0.195 4.314 4.120 -0.001 0.000 0.286 8 V C -2.006 174.140 176.094 0.087 0.000 1.034 8 V CA -1.352 61.012 62.300 0.107 0.000 1.045 8 V CB 0.503 32.432 31.823 0.177 0.000 0.974 8 V HN 0.353 nan 8.190 nan 0.000 0.480 9 P HA 0.216 nan 4.420 nan 0.000 0.274 9 P C -0.440 176.900 177.300 0.067 0.000 1.237 9 P CA -0.269 62.846 63.100 0.024 0.000 0.793 9 P CB 0.977 32.659 31.700 -0.031 0.000 0.977 10 V N 2.603 122.549 119.914 0.052 0.000 2.572 10 V HA -0.020 4.099 4.120 -0.001 0.000 0.291 10 V C 0.568 176.744 176.094 0.135 0.000 1.039 10 V CA -0.218 62.136 62.300 0.090 0.000 1.055 10 V CB -0.083 31.761 31.823 0.036 0.000 0.969 10 V HN 0.603 nan 8.190 nan 0.000 0.482 11 W N 7.838 129.144 121.300 0.011 0.000 2.437 11 W HA 0.336 4.993 4.660 -0.006 0.000 0.312 11 W C -2.367 174.143 176.519 -0.015 0.000 1.242 11 W CA -2.806 54.547 57.345 0.012 0.000 1.340 11 W CB 0.853 30.338 29.460 0.041 0.000 1.327 11 W HN 0.439 nan 8.180 nan 0.000 0.476 12 P HA -0.047 nan 4.420 nan 0.000 0.269 12 P C -0.587 176.828 177.300 0.191 0.000 1.209 12 P CA 0.182 63.387 63.100 0.175 0.000 0.776 12 P CB 0.506 32.272 31.700 0.110 0.000 0.876 13 Q N 3.476 123.329 119.800 0.089 0.000 2.281 13 Q HA 0.163 4.502 4.340 -0.001 0.000 0.267 13 Q C -2.045 173.991 176.000 0.060 0.000 1.053 13 Q CA -1.511 54.321 55.803 0.048 0.000 0.905 13 Q CB -0.128 28.619 28.738 0.016 0.000 1.195 13 Q HN 0.292 nan 8.270 nan 0.000 0.398 14 P HA 0.098 nan 4.420 nan 0.000 0.276 14 P C -0.934 176.387 177.300 0.035 0.000 1.252 14 P CA -0.412 62.724 63.100 0.060 0.000 0.802 14 P CB 0.598 32.337 31.700 0.066 0.000 1.035 15 E N 1.882 122.102 120.200 0.034 0.000 2.376 15 E HA 0.096 4.445 4.350 -0.001 0.000 0.266 15 E C -1.864 174.751 176.600 0.024 0.000 1.009 15 E CA -1.241 55.174 56.400 0.026 0.000 0.902 15 E CB -0.446 29.268 29.700 0.024 0.000 0.972 15 E HN 0.339 nan 8.360 nan 0.000 0.439 16 P HA 0.042 nan 4.420 nan 0.000 0.271 16 P C -0.230 177.083 177.300 0.021 0.000 1.216 16 P CA 0.038 63.151 63.100 0.021 0.000 0.771 16 P CB 0.925 32.641 31.700 0.027 0.000 0.864 17 A N 2.664 125.495 122.820 0.019 0.000 2.178 17 A HA 0.117 4.436 4.320 -0.001 0.000 0.211 17 A C 0.442 178.038 177.584 0.019 0.000 1.157 17 A CA 0.845 52.893 52.037 0.018 0.000 0.780 17 A CB -0.416 18.593 19.000 0.016 0.000 0.828 17 A HN 0.684 nan 8.150 nan 0.000 0.476 18 D N -4.427 115.987 120.400 0.023 0.000 2.692 18 D HA 0.501 5.140 4.640 -0.001 0.000 0.303 18 D C 0.615 176.934 176.300 0.030 0.000 1.278 18 D CA 0.024 54.039 54.000 0.025 0.000 0.852 18 D CB 0.676 41.492 40.800 0.027 0.000 1.375 18 D HN -0.008 nan 8.370 nan 0.000 0.453 19 A N -0.163 122.674 122.820 0.029 0.000 1.908 19 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 19 A C 1.929 179.537 177.584 0.040 0.000 1.181 19 A CA 2.595 54.648 52.037 0.027 0.000 0.627 19 A CB -1.469 17.538 19.000 0.013 0.000 0.818 19 A HN 0.640 nan 8.150 nan 0.000 0.445 20 T N 0.118 114.705 114.554 0.055 0.000 2.665 20 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 20 T C 2.050 176.804 174.700 0.090 0.000 1.035 20 T CA 2.031 64.189 62.100 0.097 0.000 1.151 20 T CB -0.306 68.630 68.868 0.114 0.000 0.862 20 T HN 0.671 nan 8.240 nan 0.000 0.438 21 Q N 0.186 120.021 119.800 0.059 0.000 2.123 21 Q HA 0.140 4.479 4.340 -0.001 0.000 0.199 21 Q C 2.701 178.737 176.000 0.061 0.000 0.966 21 Q CA 1.081 56.911 55.803 0.045 0.000 0.845 21 Q CB -0.227 28.524 28.738 0.022 0.000 0.907 21 Q HN 0.550 nan 8.270 nan 0.000 0.439 22 A N 0.939 123.795 122.820 0.059 0.000 1.930 22 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 22 A C 1.987 179.633 177.584 0.104 0.000 1.175 22 A CA 0.791 52.866 52.037 0.063 0.000 0.627 22 A CB -0.587 18.440 19.000 0.046 0.000 0.815 22 A HN 0.352 nan 8.150 nan 0.000 0.443 23 L N -0.734 120.563 121.223 0.123 0.000 2.046 23 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 23 L C 2.893 179.958 176.870 0.325 0.000 1.077 23 L CA 1.608 56.575 54.840 0.211 0.000 0.747 23 L CB -0.606 41.520 42.059 0.111 0.000 0.896 23 L HN 0.458 nan 8.230 nan 0.000 0.432 24 A N -0.850 122.110 122.820 0.234 0.000 1.930 24 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 24 A C 2.209 179.982 177.584 0.316 0.000 1.175 24 A CA 1.502 53.699 52.037 0.267 0.000 0.627 24 A CB -0.661 18.391 19.000 0.086 0.000 0.815 24 A HN 0.290 nan 8.150 nan 0.000 0.443 25 V N 0.145 120.168 119.914 0.182 0.000 2.295 25 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 25 V C 2.630 178.782 176.094 0.097 0.000 1.049 25 V CA 2.391 64.764 62.300 0.121 0.000 1.024 25 V CB -0.847 31.014 31.823 0.063 0.000 0.648 25 V HN 0.717 nan 8.190 nan 0.000 0.447 26 R N -0.207 120.354 120.500 0.100 0.000 2.096 26 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 26 R C 1.889 178.091 176.300 -0.163 0.000 1.139 26 R CA 2.207 58.283 56.100 -0.040 0.000 0.952 26 R CB -0.349 29.926 30.300 -0.042 0.000 0.854 26 R HN 0.465 nan 8.270 nan 0.000 0.436 27 F N 1.191 121.204 119.950 0.104 0.000 2.773 27 F HA 0.201 4.728 4.527 0.000 0.000 0.304 27 F C 0.569 176.292 175.800 -0.129 0.000 1.129 27 F CA -0.081 57.976 58.000 0.094 0.000 1.378 27 F CB 0.061 39.197 39.000 0.227 0.000 1.095 27 F HN -0.099 nan 8.300 nan 0.000 0.565 28 K N 2.649 122.994 120.400 -0.092 0.000 2.473 28 K HA -0.032 4.287 4.320 -0.001 0.000 0.277 28 K C -2.434 173.967 176.600 -0.332 0.000 1.052 28 K CA -1.205 54.831 56.287 -0.419 0.000 1.114 28 K CB 0.355 32.773 32.500 -0.136 0.000 0.869 28 K HN -0.024 nan 8.250 nan 0.000 0.481 29 P HA 0.083 nan 4.420 nan 0.000 0.276 29 P C -1.103 176.235 177.300 0.064 0.000 1.261 29 P CA -0.412 62.650 63.100 -0.064 0.000 0.800 29 P CB 0.650 32.414 31.700 0.107 0.000 1.066 30 Q N 0.096 119.946 119.800 0.084 0.000 2.230 30 Q HA 0.566 4.906 4.340 -0.001 0.000 0.253 30 Q C -1.060 174.962 176.000 0.036 0.000 0.919 30 Q CA -0.708 55.134 55.803 0.064 0.000 0.908 30 Q CB 1.157 29.918 28.738 0.039 0.000 1.245 30 Q HN 0.242 nan 8.270 nan 0.000 0.437 31 L N 2.206 123.400 121.223 -0.049 0.000 2.356 31 L HA 0.364 4.703 4.340 -0.001 0.000 0.277 31 L C -1.436 175.340 176.870 -0.157 0.000 0.996 31 L CA -0.394 54.301 54.840 -0.242 0.000 0.822 31 L CB 1.730 43.432 42.059 -0.595 0.000 1.256 31 L HN 0.465 nan 8.230 nan 0.000 0.413 32 D N 3.897 124.223 120.400 -0.122 0.000 2.443 32 D HA 0.251 4.890 4.640 -0.001 0.000 0.221 32 D C -0.912 175.362 176.300 -0.043 0.000 1.097 32 D CA -0.146 53.817 54.000 -0.061 0.000 0.865 32 D CB 1.111 41.896 40.800 -0.025 0.000 1.034 32 D HN 0.265 nan 8.370 nan 0.000 0.511 33 V N 5.524 125.420 119.914 -0.030 0.000 2.370 33 V HA 0.037 4.156 4.120 -0.001 0.000 0.257 33 V C 1.527 177.660 176.094 0.064 0.000 1.064 33 V CA -0.297 62.035 62.300 0.054 0.000 0.975 33 V CB 0.993 32.825 31.823 0.016 0.000 1.067 33 V HN 0.473 nan 8.190 nan 0.000 0.485 34 V N 4.409 124.366 119.914 0.072 0.000 2.488 34 V HA 0.028 4.147 4.120 -0.001 0.000 0.246 34 V C 0.774 176.906 176.094 0.064 0.000 1.046 34 V CA 1.476 63.802 62.300 0.044 0.000 1.053 34 V CB -0.528 31.304 31.823 0.015 0.000 0.679 34 V HN 1.078 nan 8.190 nan 0.000 0.458 35 N N -1.746 117.020 118.700 0.110 0.000 2.927 35 N HA 0.569 5.308 4.740 -0.001 0.000 0.248 35 N C -0.189 175.459 175.510 0.229 0.000 1.443 35 N CA 0.219 53.357 53.050 0.147 0.000 0.870 35 N CB 1.159 39.720 38.487 0.123 0.000 1.444 35 N HN 0.433 nan 8.380 nan 0.000 0.519 36 G N -1.117 107.797 108.800 0.190 0.000 2.632 36 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.224 36 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.224 36 G C -0.595 174.316 174.900 0.018 0.000 1.341 36 G CA -0.444 44.652 45.100 -0.007 0.000 0.880 36 G HN 1.054 nan 8.290 nan 0.000 0.566 37 c N 1.428 119.999 118.600 -0.048 0.000 2.657 37 c HA 0.544 5.113 4.570 -0.001 0.000 0.404 37 c C 1.012 175.074 174.090 -0.046 0.000 1.291 37 c CA -0.600 55.702 56.329 -0.046 0.000 2.218 37 c CB 0.811 43.232 42.510 -0.148 0.000 2.687 37 c HN 0.682 nan 8.230 nan 0.000 0.634 38 Q N 3.027 122.863 119.800 0.060 0.000 2.474 38 Q HA 0.193 4.532 4.340 -0.001 0.000 0.256 38 Q C -2.024 174.016 176.000 0.068 0.000 1.048 38 Q CA -1.176 54.649 55.803 0.036 0.000 0.922 38 Q CB -0.137 28.646 28.738 0.075 0.000 1.288 38 Q HN 0.523 nan 8.270 nan 0.000 0.484 39 P HA 0.112 nan 4.420 nan 0.000 0.271 39 P C -1.121 176.311 177.300 0.220 0.000 1.216 39 P CA 0.242 63.391 63.100 0.081 0.000 0.776 39 P CB 0.423 32.219 31.700 0.161 0.000 0.881 40 Y N 2.206 122.576 120.300 0.117 0.000 2.633 40 Y HA 0.478 5.031 4.550 0.004 0.000 0.339 40 Y C -1.981 174.111 175.900 0.321 0.000 1.045 40 Y CA -2.502 55.727 58.100 0.215 0.000 1.098 40 Y CB 1.289 39.915 38.460 0.277 0.000 1.296 40 Y HN 0.258 nan 8.280 nan 0.000 0.494 41 P HA 0.274 nan 4.420 nan 0.000 0.279 41 P C -0.655 176.852 177.300 0.344 0.000 1.239 41 P CA -0.015 63.322 63.100 0.396 0.000 0.789 41 P CB 1.361 33.236 31.700 0.292 0.000 0.933 42 A N 2.573 125.561 122.820 0.281 0.000 2.140 42 A HA 0.322 4.642 4.320 -0.001 0.000 0.209 42 A C 0.498 178.161 177.584 0.132 0.000 1.181 42 A CA 0.517 52.445 52.037 -0.182 0.000 0.824 42 A CB 0.157 18.834 19.000 -0.538 0.000 0.879 42 A HN 0.444 nan 8.150 nan 0.000 0.480 43 V N 1.009 121.108 119.914 0.308 0.000 3.012 43 V HA 0.529 4.648 4.120 -0.001 0.000 0.307 43 V C -2.168 174.149 176.094 0.372 0.000 1.166 43 V CA -0.596 61.897 62.300 0.322 0.000 0.974 43 V CB 2.372 34.399 31.823 0.341 0.000 1.040 43 V HN 0.529 nan 8.190 nan 0.000 0.428 44 D N 4.779 125.313 120.400 0.225 0.000 2.442 44 D HA 0.599 5.238 4.640 -0.001 0.000 0.254 44 D C -2.354 173.904 176.300 -0.071 0.000 1.069 44 D CA -2.202 51.827 54.000 0.048 0.000 1.017 44 D CB 1.406 42.184 40.800 -0.037 0.000 1.172 44 D HN 0.249 nan 8.370 nan 0.000 0.561 45 P HA -0.094 nan 4.420 nan 0.000 0.221 45 P C 0.738 177.967 177.300 -0.119 0.000 1.145 45 P CA 1.289 64.080 63.100 -0.514 0.000 0.795 45 P CB 0.176 31.441 31.700 -0.726 0.000 0.775 46 Q N -1.657 118.084 119.800 -0.098 0.000 2.451 46 Q HA 0.262 4.601 4.340 -0.001 0.000 0.206 46 Q C 1.466 177.470 176.000 0.006 0.000 0.947 46 Q CA 0.913 56.692 55.803 -0.039 0.000 0.937 46 Q CB -0.667 28.043 28.738 -0.046 0.000 1.025 46 Q HN 0.211 nan 8.270 nan 0.000 0.511 47 G N 0.029 108.855 108.800 0.045 0.000 2.141 47 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 47 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 47 G C -0.208 174.727 174.900 0.059 0.000 0.984 47 G CA -0.203 44.937 45.100 0.067 0.000 0.660 47 G HN 0.262 nan 8.290 nan 0.000 0.525 48 N N 1.299 120.030 118.700 0.052 0.000 2.508 48 N HA 0.461 5.200 4.740 -0.001 0.000 0.264 48 N C 0.606 176.170 175.510 0.090 0.000 1.216 48 N CA 1.169 54.251 53.050 0.052 0.000 0.943 48 N CB 1.138 39.649 38.487 0.040 0.000 1.113 48 N HN 0.653 nan 8.380 nan 0.000 0.447 49 T N -2.891 111.710 114.554 0.078 0.000 2.924 49 T HA 0.339 4.688 4.350 -0.001 0.000 0.291 49 T C 0.092 174.868 174.700 0.126 0.000 1.045 49 T CA -0.931 61.237 62.100 0.113 0.000 1.015 49 T CB 1.623 70.520 68.868 0.048 0.000 1.103 49 T HN 0.239 nan 8.240 nan 0.000 0.496 50 S N 0.116 115.918 115.700 0.169 0.000 2.531 50 S HA 0.409 4.879 4.470 -0.001 0.000 0.279 50 S C 1.592 176.400 174.600 0.345 0.000 1.305 50 S CA -0.126 58.216 58.200 0.235 0.000 1.058 50 S CB -0.076 63.245 63.200 0.201 0.000 0.899 50 S HN 1.025 nan 8.310 nan 0.000 0.493 51 G N 3.181 112.160 108.800 0.299 0.000 2.744 51 G HA2 0.408 4.367 3.960 -0.001 0.000 0.211 51 G HA3 0.408 4.367 3.960 -0.001 0.000 0.211 51 G C 0.976 176.033 174.900 0.261 0.000 1.143 51 G CA 0.316 45.585 45.100 0.281 0.000 0.788 51 G HN 1.496 nan 8.290 nan 0.000 0.534 52 G N -0.684 108.316 108.800 0.333 0.000 2.601 52 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.252 52 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.252 52 G C -0.434 174.344 174.900 -0.204 0.000 1.294 52 G CA -0.088 45.053 45.100 0.067 0.000 0.912 52 G HN 0.710 nan 8.290 nan 0.000 0.574 53 L N -0.046 120.981 121.223 -0.327 0.000 2.408 53 L HA 0.510 4.849 4.340 -0.001 0.000 0.268 53 L C 0.580 177.322 176.870 -0.214 0.000 0.986 53 L CA -0.879 53.767 54.840 -0.323 0.000 0.820 53 L CB 2.150 43.956 42.059 -0.421 0.000 1.303 53 L HN 0.736 nan 8.230 nan 0.000 0.411 54 K N 4.231 124.544 120.400 -0.145 0.000 2.451 54 K HA 0.143 4.462 4.320 -0.001 0.000 0.280 54 K C -1.952 174.593 176.600 -0.091 0.000 1.020 54 K CA -1.127 55.103 56.287 -0.095 0.000 1.008 54 K CB 0.781 33.246 32.500 -0.060 0.000 0.917 54 K HN 0.219 nan 8.250 nan 0.000 0.478 55 P HA 0.020 nan 4.420 nan 0.000 0.225 55 P C -0.154 177.119 177.300 -0.045 0.000 1.768 55 P CA 0.001 63.064 63.100 -0.062 0.000 0.943 55 P CB -0.130 31.535 31.700 -0.058 0.000 1.936 56 S N -1.160 114.513 115.700 -0.044 0.000 2.517 56 S HA 0.238 4.707 4.470 -0.001 0.000 0.214 56 S C 1.158 175.744 174.600 -0.023 0.000 0.991 56 S CA 0.014 58.197 58.200 -0.030 0.000 0.906 56 S CB -0.051 63.133 63.200 -0.027 0.000 0.789 56 S HN 0.278 nan 8.310 nan 0.000 0.513 57 G N 1.777 110.561 108.800 -0.027 0.000 2.583 57 G HA2 0.520 4.480 3.960 -0.001 0.000 0.280 57 G HA3 0.520 4.480 3.960 -0.001 0.000 0.280 57 G C -0.055 174.840 174.900 -0.009 0.000 1.376 57 G CA -0.203 44.886 45.100 -0.017 0.000 1.043 57 G HN 0.521 nan 8.290 nan 0.000 0.538 58 S N -1.234 114.465 115.700 -0.002 0.000 2.587 58 S HA 0.038 4.507 4.470 -0.001 0.000 0.260 58 S C 1.337 175.946 174.600 0.016 0.000 1.353 58 S CA 0.302 58.507 58.200 0.008 0.000 0.995 58 S CB 0.865 64.071 63.200 0.009 0.000 0.912 58 S HN 0.530 nan 8.310 nan 0.000 0.568 59 Q N 1.182 121.005 119.800 0.038 0.000 2.112 59 Q HA -0.014 4.326 4.340 -0.001 0.000 0.206 59 Q C 2.069 178.087 176.000 0.030 0.000 0.987 59 Q CA 2.113 57.955 55.803 0.065 0.000 0.858 59 Q CB -0.615 28.197 28.738 0.123 0.000 0.905 59 Q HN 0.914 nan 8.270 nan 0.000 0.420 60 A N -0.296 122.540 122.820 0.027 0.000 2.348 60 A HA 0.563 4.882 4.320 -0.001 0.000 0.224 60 A C 0.688 178.279 177.584 0.012 0.000 1.227 60 A CA 0.143 52.191 52.037 0.018 0.000 0.885 60 A CB -0.032 18.992 19.000 0.040 0.000 0.933 60 A HN 0.263 nan 8.150 nan 0.000 0.506 61 A N -0.367 122.456 122.820 0.004 0.000 2.566 61 A HA 0.404 4.723 4.320 -0.001 0.000 0.245 61 A C 1.527 179.107 177.584 -0.008 0.000 1.056 61 A CA 0.771 52.811 52.037 0.005 0.000 0.757 61 A CB -0.737 18.262 19.000 -0.002 0.000 0.979 61 A HN 2.134 nan 8.150 nan 0.000 0.508 62 A N 0.699 123.542 122.820 0.038 0.000 3.153 62 A HA -0.251 4.068 4.320 -0.001 0.000 0.265 62 A C 1.247 178.906 177.584 0.124 0.000 1.212 62 A CA 1.725 53.815 52.037 0.088 0.000 1.018 62 A CB -2.483 16.548 19.000 0.052 0.000 1.130 62 A HN 2.474 nan 8.150 nan 0.000 0.873 63 c N -3.032 115.606 118.600 0.063 0.000 2.913 63 c HA 0.787 5.356 4.570 -0.001 0.000 0.246 63 c C 0.948 175.201 174.090 0.271 0.000 1.857 63 c CA 0.100 56.466 56.329 0.062 0.000 1.690 63 c CB -0.921 41.453 42.510 -0.227 0.000 3.235 63 c HN 0.502 nan 8.230 nan 0.000 0.475 64 R N 0.522 121.170 120.500 0.246 0.000 2.334 64 R HA 0.135 4.474 4.340 -0.001 0.000 0.216 64 R C 0.060 176.440 176.300 0.133 0.000 0.905 64 R CA 0.124 56.318 56.100 0.157 0.000 1.064 64 R CB -0.039 30.325 30.300 0.107 0.000 1.046 64 R HN 0.534 nan 8.270 nan 0.000 0.508 65 D N 0.467 120.971 120.400 0.174 0.000 2.393 65 D HA 0.030 4.669 4.640 -0.001 0.000 0.232 65 D C 0.929 177.155 176.300 -0.123 0.000 1.192 65 D CA 0.064 54.077 54.000 0.022 0.000 0.882 65 D CB 0.780 41.604 40.800 0.041 0.000 1.038 65 D HN 0.069 nan 8.370 nan 0.000 0.499 66 M N 1.777 121.336 119.600 -0.069 0.000 2.358 66 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 66 M C 1.901 178.137 176.300 -0.106 0.000 1.064 66 M CA 0.733 55.984 55.300 -0.082 0.000 1.093 66 M CB -0.089 32.488 32.600 -0.039 0.000 1.401 66 M HN 0.380 nan 8.290 nan 0.000 0.440 67 S N -0.263 115.373 115.700 -0.105 0.000 2.481 67 S HA -0.016 4.453 4.470 -0.001 0.000 0.231 67 S C 1.518 176.034 174.600 -0.140 0.000 0.996 67 S CA 0.513 58.656 58.200 -0.094 0.000 0.942 67 S CB -0.162 63.001 63.200 -0.063 0.000 0.768 67 S HN 0.319 nan 8.310 nan 0.000 0.520 68 K N 1.911 122.151 120.400 -0.266 0.000 2.417 68 K HA 0.419 4.738 4.320 -0.001 0.000 0.196 68 K C 0.629 177.055 176.600 -0.290 0.000 1.023 68 K CA 0.280 56.350 56.287 -0.361 0.000 1.122 68 K CB -0.409 31.606 32.500 -0.808 0.000 0.850 68 K HN 0.505 nan 8.250 nan 0.000 0.521 69 A N 1.744 124.451 122.820 -0.189 0.000 2.567 69 A HA 0.059 4.378 4.320 -0.001 0.000 0.240 69 A C 0.085 177.644 177.584 -0.042 0.000 1.053 69 A CA 0.508 52.492 52.037 -0.089 0.000 0.755 69 A CB 0.030 19.002 19.000 -0.046 0.000 0.978 69 A HN 0.304 nan 8.150 nan 0.000 0.507 70 Q N 1.091 120.887 119.800 -0.007 0.000 2.340 70 Q HA 0.612 4.951 4.340 -0.001 0.000 0.276 70 Q C -1.648 174.278 176.000 -0.124 0.000 1.048 70 Q CA -0.408 55.337 55.803 -0.098 0.000 0.832 70 Q CB 2.260 30.929 28.738 -0.115 0.000 1.373 70 Q HN 1.042 nan 8.270 nan 0.000 0.409 71 V N 3.940 123.669 119.914 -0.310 0.000 2.914 71 V HA 0.696 4.815 4.120 -0.001 0.000 0.314 71 V C -1.705 173.976 176.094 -0.689 0.000 1.084 71 V CA -0.413 61.609 62.300 -0.462 0.000 0.963 71 V CB 1.695 33.307 31.823 -0.351 0.000 1.025 71 V HN 0.859 nan 8.190 nan 0.000 0.432 72 Y N 3.034 123.164 120.300 -0.283 0.000 2.549 72 Y HA 0.800 5.351 4.550 0.002 0.000 0.339 72 Y C 0.467 176.048 175.900 -0.530 0.000 1.053 72 Y CA -0.170 57.693 58.100 -0.395 0.000 1.105 72 Y CB 2.300 40.458 38.460 -0.503 0.000 1.258 72 Y HN 0.772 nan 8.280 nan 0.000 0.478 73 S N 1.616 117.046 115.700 -0.450 0.000 2.607 73 S HA 0.820 5.289 4.470 -0.001 0.000 0.273 73 S C -1.431 172.808 174.600 -0.601 0.000 1.148 73 S CA -1.084 56.755 58.200 -0.601 0.000 0.833 73 S CB 2.742 65.559 63.200 -0.638 0.000 1.130 73 S HN 0.778 nan 8.310 nan 0.000 0.470 74 R N 0.565 120.702 120.500 -0.605 0.000 2.584 74 R HA 0.658 4.997 4.340 -0.001 0.000 0.276 74 R C -1.511 174.549 176.300 -0.399 0.000 1.046 74 R CA -0.284 55.466 56.100 -0.584 0.000 0.906 74 R CB 2.158 31.809 30.300 -1.083 0.000 1.215 74 R HN 0.804 nan 8.270 nan 0.000 0.449 75 S N 0.748 116.291 115.700 -0.262 0.000 2.578 75 S HA 0.905 5.374 4.470 -0.001 0.000 0.301 75 S C -0.540 173.998 174.600 -0.102 0.000 1.091 75 S CA -0.410 57.687 58.200 -0.171 0.000 1.032 75 S CB 1.949 65.094 63.200 -0.091 0.000 1.064 75 S HN 0.829 nan 8.310 nan 0.000 0.508 76 G N 0.604 109.232 108.800 -0.287 0.000 2.554 76 G HA2 0.642 4.601 3.960 -0.001 0.000 0.306 76 G HA3 0.642 4.601 3.960 -0.001 0.000 0.306 76 G C -1.125 173.513 174.900 -0.437 0.000 1.320 76 G CA -0.458 44.524 45.100 -0.196 0.000 0.800 76 G HN 0.813 nan 8.290 nan 0.000 0.481 77 T N -2.676 111.779 114.554 -0.165 0.000 2.932 77 T HA 0.741 5.090 4.350 -0.001 0.000 0.289 77 T C -1.328 173.432 174.700 0.101 0.000 1.039 77 T CA -0.795 61.279 62.100 -0.044 0.000 1.024 77 T CB 2.250 71.138 68.868 0.032 0.000 1.090 77 T HN 1.240 nan 8.240 nan 0.000 0.496 78 Y N 1.063 121.404 120.300 0.070 0.000 2.348 78 Y HA 0.354 4.903 4.550 -0.002 0.000 0.321 78 Y C -0.388 175.595 175.900 0.138 0.000 1.163 78 Y CA -0.591 57.555 58.100 0.077 0.000 1.070 78 Y CB 1.102 39.634 38.460 0.120 0.000 1.250 78 Y HN 0.886 nan 8.280 nan 0.000 0.425 79 N N 4.124 122.413 118.700 -0.685 0.000 2.727 79 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 79 N C 0.861 176.230 175.510 -0.235 0.000 1.048 79 N CA 2.184 54.886 53.050 -0.581 0.000 0.714 79 N CB -1.073 36.863 38.487 -0.919 0.000 0.959 79 N HN 1.470 nan 8.380 nan 0.000 0.544 80 G N -3.248 105.452 108.800 -0.167 0.000 2.205 80 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 80 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 80 G C 0.030 174.809 174.900 -0.202 0.000 0.980 80 G CA 0.559 45.540 45.100 -0.199 0.000 0.632 80 G HN 0.476 nan 8.290 nan 0.000 0.533 81 Y N -0.831 119.597 120.300 0.213 0.000 2.354 81 Y HA 0.637 5.186 4.550 -0.002 0.000 0.322 81 Y C 0.331 176.426 175.900 0.326 0.000 1.253 81 Y CA -1.073 57.245 58.100 0.363 0.000 1.272 81 Y CB 0.817 39.665 38.460 0.646 0.000 1.255 81 Y HN 0.164 nan 8.280 nan 0.000 0.500 82 Y N 2.189 122.698 120.300 0.348 0.000 2.328 82 Y HA 0.347 4.896 4.550 -0.002 0.000 0.337 82 Y C -1.070 174.888 175.900 0.096 0.000 1.008 82 Y CA -0.833 57.366 58.100 0.165 0.000 1.129 82 Y CB 0.566 39.071 38.460 0.075 0.000 1.185 82 Y HN 0.565 nan 8.280 nan 0.000 0.476 83 D N 6.775 126.949 120.400 -0.377 0.000 2.362 83 D HA 0.435 5.074 4.640 -0.001 0.000 0.247 83 D C -0.844 175.199 176.300 -0.429 0.000 1.050 83 D CA -0.132 53.589 54.000 -0.464 0.000 0.839 83 D CB 2.189 42.545 40.800 -0.739 0.000 1.283 83 D HN 0.491 nan 8.370 nan 0.000 0.477 84 I N 1.460 121.836 120.570 -0.323 0.000 2.410 84 I HA 0.286 4.455 4.170 -0.001 0.000 0.286 84 I C -0.097 175.770 176.117 -0.417 0.000 1.009 84 I CA -0.618 60.480 61.300 -0.336 0.000 1.111 84 I CB 1.779 39.622 38.000 -0.261 0.000 1.262 84 I HN 0.125 nan 8.210 nan 0.000 0.443 85 M N 6.742 126.125 119.600 -0.360 0.000 2.144 85 M HA 0.445 4.924 4.480 -0.001 0.000 0.356 85 M C -1.723 174.277 176.300 -0.500 0.000 1.217 85 M CA -0.132 55.018 55.300 -0.250 0.000 1.087 85 M CB 0.772 33.406 32.600 0.057 0.000 1.609 85 M HN 0.411 nan 8.290 nan 0.000 0.467 86 Y N 2.357 122.561 120.300 -0.160 0.000 2.377 86 Y HA 0.524 5.074 4.550 -0.001 0.000 0.339 86 Y C -0.218 175.394 175.900 -0.480 0.000 1.011 86 Y CA -0.436 57.431 58.100 -0.388 0.000 1.093 86 Y CB 2.093 40.281 38.460 -0.453 0.000 1.201 86 Y HN 0.619 nan 8.280 nan 0.000 0.455 87 S N 2.786 118.245 115.700 -0.401 0.000 2.541 87 S HA 0.492 4.961 4.470 -0.001 0.000 0.280 87 S C -1.600 172.996 174.600 -0.007 0.000 1.112 87 S CA -1.002 57.182 58.200 -0.026 0.000 0.925 87 S CB 1.407 64.852 63.200 0.407 0.000 1.067 87 S HN 0.529 nan 8.310 nan 0.000 0.479 88 W N 1.904 123.447 121.300 0.405 0.000 2.736 88 W HA 0.423 5.080 4.660 -0.005 0.000 0.335 88 W C -0.953 175.623 176.519 0.095 0.000 1.059 88 W CA -0.803 56.686 57.345 0.240 0.000 1.226 88 W CB 1.396 30.859 29.460 0.006 0.000 1.416 88 W HN 0.725 nan 8.180 nan 0.000 0.505 89 Y N 2.933 123.197 120.300 -0.060 0.000 2.341 89 Y HA 0.549 5.097 4.550 -0.003 0.000 0.337 89 Y C -0.948 174.797 175.900 -0.258 0.000 1.014 89 Y CA -0.701 56.999 58.100 -0.667 0.000 1.111 89 Y CB 1.212 38.979 38.460 -1.155 0.000 1.194 89 Y HN 0.305 nan 8.280 nan 0.000 0.462 90 M N 8.263 127.185 119.600 -1.130 0.000 2.465 90 M HA 0.414 4.893 4.480 -0.001 0.000 0.316 90 M C -1.974 173.623 176.300 -1.171 0.000 1.121 90 M CA -2.494 52.309 55.300 -0.829 0.000 0.934 90 M CB 2.126 34.434 32.600 -0.487 0.000 1.692 90 M HN 0.382 nan 8.290 nan 0.000 0.444 91 P HA -0.141 nan 4.420 nan 0.000 0.218 91 P C -0.910 176.186 177.300 -0.341 0.000 1.148 91 P CA 1.406 64.243 63.100 -0.437 0.000 0.822 91 P CB 0.137 31.539 31.700 -0.497 0.000 0.784 92 K N -2.905 117.311 120.400 -0.307 0.000 2.466 92 K HA 0.579 4.898 4.320 -0.001 0.000 0.277 92 K C -1.609 174.935 176.600 -0.093 0.000 1.039 92 K CA -0.874 55.312 56.287 -0.168 0.000 0.904 92 K CB 1.099 33.507 32.500 -0.153 0.000 1.506 92 K HN -0.409 nan 8.250 nan 0.000 0.441 93 D N 0.456 120.873 120.400 0.029 0.000 2.336 93 D HA 0.282 4.921 4.640 -0.001 0.000 0.248 93 D C -1.635 174.789 176.300 0.206 0.000 1.326 93 D CA -0.171 53.925 54.000 0.161 0.000 0.973 93 D CB 1.517 42.464 40.800 0.244 0.000 1.255 93 D HN 0.520 nan 8.370 nan 0.000 0.558 94 S N 4.130 119.973 115.700 0.239 0.000 2.530 94 S HA 0.392 4.861 4.470 -0.001 0.000 0.322 94 S C -1.899 172.819 174.600 0.197 0.000 1.085 94 S CA -1.066 57.233 58.200 0.164 0.000 1.096 94 S CB 2.118 65.376 63.200 0.096 0.000 0.988 94 S HN 0.346 nan 8.310 nan 0.000 0.466 95 P HA 0.111 nan 4.420 nan 0.000 0.241 95 P C 0.090 177.539 177.300 0.247 0.000 1.191 95 P CA 0.453 63.614 63.100 0.103 0.000 0.771 95 P CB 0.336 32.061 31.700 0.041 0.000 0.929 96 S N -1.310 114.501 115.700 0.184 0.000 2.611 96 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 96 S C -1.336 173.304 174.600 0.067 0.000 1.131 96 S CA -0.711 57.559 58.200 0.116 0.000 0.826 96 S CB 0.046 63.318 63.200 0.120 0.000 1.095 96 S HN -0.218 nan 8.310 nan 0.000 0.461 97 I N 2.945 123.529 120.570 0.024 0.000 2.775 97 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 97 I C 1.763 177.885 176.117 0.008 0.000 1.203 97 I CA 1.814 63.120 61.300 0.011 0.000 1.433 97 I CB -0.052 37.945 38.000 -0.006 0.000 1.354 97 I HN 1.071 nan 8.210 nan 0.000 0.579 98 G N 5.061 113.862 108.800 0.001 0.000 2.184 98 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 98 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 98 G C 0.155 175.048 174.900 -0.012 0.000 0.975 98 G CA 0.486 45.581 45.100 -0.008 0.000 0.642 98 G HN 0.866 nan 8.290 nan 0.000 0.536 99 I N -4.222 116.345 120.570 -0.005 0.000 3.074 99 I HA 0.929 5.098 4.170 -0.001 0.000 0.310 99 I C 0.718 176.796 176.117 -0.064 0.000 1.153 99 I CA -0.431 60.852 61.300 -0.029 0.000 0.993 99 I CB 2.151 40.158 38.000 0.012 0.000 1.237 99 I HN 1.568 nan 8.210 nan 0.000 0.443 100 G N 2.026 110.714 108.800 -0.186 0.000 2.341 100 G HA2 0.039 3.998 3.960 -0.001 0.000 0.196 100 G HA3 0.039 3.998 3.960 -0.001 0.000 0.196 100 G C -1.402 173.194 174.900 -0.508 0.000 1.231 100 G CA -0.564 44.336 45.100 -0.334 0.000 1.155 100 G HN 1.071 nan 8.290 nan 0.000 0.529 101 H N -0.433 118.656 119.070 0.032 0.000 2.851 101 H HA 0.700 5.255 4.556 -0.002 0.000 0.372 101 H C 0.319 175.642 175.328 -0.008 0.000 1.158 101 H CA -0.671 55.394 56.048 0.029 0.000 1.159 101 H CB 1.808 31.611 29.762 0.068 0.000 1.757 101 H HN 0.613 nan 8.280 nan 0.000 0.546 102 R N 2.534 123.086 120.500 0.087 0.000 2.491 102 R HA 0.110 4.449 4.340 -0.001 0.000 0.283 102 R C -0.741 175.562 176.300 0.005 0.000 1.072 102 R CA 0.055 56.093 56.100 -0.104 0.000 1.048 102 R CB -0.036 30.132 30.300 -0.220 0.000 0.983 102 R HN 0.833 nan 8.270 nan 0.000 0.450 103 H N 0.119 119.242 119.070 0.089 0.000 4.744 103 H HA -0.182 4.372 4.556 -0.002 0.000 0.269 103 H C -1.362 173.943 175.328 -0.038 0.000 0.559 103 H CA 0.720 56.812 56.048 0.073 0.000 0.714 103 H CB -0.304 29.698 29.762 0.400 0.000 0.942 103 H HN 0.764 nan 8.280 nan 0.000 0.311 104 D N 0.757 121.071 120.400 -0.142 0.000 2.977 104 D HA 0.377 5.016 4.640 -0.001 0.000 0.220 104 D C -1.333 174.856 176.300 -0.186 0.000 1.267 104 D CA -0.334 53.633 54.000 -0.055 0.000 0.884 104 D CB 0.960 41.746 40.800 -0.023 0.000 1.667 104 D HN 0.341 nan 8.370 nan 0.000 0.536 105 W N 2.802 124.153 121.300 0.084 0.000 2.538 105 W HA 0.438 5.097 4.660 -0.001 0.000 0.322 105 W C 0.026 176.634 176.519 0.147 0.000 1.028 105 W CA -0.542 56.869 57.345 0.109 0.000 1.228 105 W CB 1.688 31.156 29.460 0.013 0.000 1.356 105 W HN 0.033 nan 8.180 nan 0.000 0.452 106 E N 2.144 122.645 120.200 0.502 0.000 2.336 106 E HA 0.428 4.777 4.350 -0.001 0.000 0.267 106 E C -1.011 175.904 176.600 0.525 0.000 0.906 106 E CA -1.131 55.527 56.400 0.430 0.000 0.781 106 E CB 2.399 32.353 29.700 0.422 0.000 1.261 106 E HN 0.595 nan 8.360 nan 0.000 0.436 107 N N -2.086 116.875 118.700 0.434 0.000 2.504 107 N HA 0.480 5.219 4.740 -0.001 0.000 0.268 107 N C -1.276 174.518 175.510 0.472 0.000 1.184 107 N CA -0.853 52.461 53.050 0.440 0.000 0.875 107 N CB 1.556 40.257 38.487 0.356 0.000 1.630 107 N HN 0.200 nan 8.380 nan 0.000 0.486 108 V N -1.201 118.992 119.914 0.465 0.000 2.815 108 V HA 0.867 4.987 4.120 -0.001 0.000 0.314 108 V C -0.648 175.625 176.094 0.298 0.000 1.064 108 V CA -0.847 61.724 62.300 0.452 0.000 0.952 108 V CB 1.566 33.699 31.823 0.516 0.000 1.020 108 V HN 0.536 nan 8.190 nan 0.000 0.439 109 V N 3.478 123.512 119.914 0.201 0.000 2.448 109 V HA 0.460 4.579 4.120 -0.001 0.000 0.295 109 V C -0.072 175.974 176.094 -0.080 0.000 1.025 109 V CA -0.548 61.681 62.300 -0.117 0.000 0.859 109 V CB 1.723 33.263 31.823 -0.472 0.000 0.988 109 V HN 0.791 nan 8.190 nan 0.000 0.431 110 V N 4.284 124.152 119.914 -0.076 0.000 2.406 110 V HA 0.347 4.466 4.120 -0.001 0.000 0.272 110 V C -0.737 175.252 176.094 -0.176 0.000 1.043 110 V CA -0.482 61.832 62.300 0.023 0.000 0.915 110 V CB 1.010 32.950 31.823 0.196 0.000 0.988 110 V HN 0.883 nan 8.190 nan 0.000 0.466 111 W N 5.790 127.105 121.300 0.024 0.000 2.349 111 W HA 0.707 5.366 4.660 -0.000 0.000 0.309 111 W C -0.335 176.200 176.519 0.027 0.000 1.083 111 W CA -0.391 56.971 57.345 0.029 0.000 1.224 111 W CB 0.955 30.370 29.460 -0.074 0.000 1.256 111 W HN 0.328 nan 8.180 nan 0.000 0.461 112 L N 3.585 125.003 121.223 0.326 0.000 2.330 112 L HA 0.346 4.685 4.340 -0.001 0.000 0.271 112 L C 1.265 178.383 176.870 0.412 0.000 1.013 112 L CA -0.903 54.078 54.840 0.236 0.000 0.816 112 L CB 1.606 43.705 42.059 0.067 0.000 1.287 112 L HN 0.468 nan 8.230 nan 0.000 0.435 113 D N 1.016 121.604 120.400 0.312 0.000 2.104 113 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 113 D C 0.126 176.545 176.300 0.198 0.000 0.994 113 D CA 1.464 55.647 54.000 0.303 0.000 0.830 113 D CB -0.358 40.559 40.800 0.195 0.000 0.959 113 D HN 0.744 nan 8.370 nan 0.000 0.452 114 N N -3.088 115.696 118.700 0.140 0.000 3.046 114 N HA 0.477 5.216 4.740 -0.001 0.000 0.243 114 N C 0.072 175.555 175.510 -0.044 0.000 1.452 114 N CA -0.277 52.830 53.050 0.095 0.000 0.882 114 N CB 1.088 39.604 38.487 0.048 0.000 1.425 114 N HN -0.025 nan 8.380 nan 0.000 0.517 115 A N 0.022 122.710 122.820 -0.219 0.000 1.930 115 A HA 0.161 4.480 4.320 -0.001 0.000 0.217 115 A C 2.087 179.537 177.584 -0.224 0.000 1.175 115 A CA 2.066 53.788 52.037 -0.525 0.000 0.627 115 A CB -1.429 17.059 19.000 -0.852 0.000 0.815 115 A HN 0.867 nan 8.150 nan 0.000 0.443 116 A N -0.484 122.268 122.820 -0.113 0.000 1.873 116 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 116 A C 2.453 180.033 177.584 -0.006 0.000 1.186 116 A CA 2.013 54.023 52.037 -0.045 0.000 0.616 116 A CB -0.849 18.137 19.000 -0.023 0.000 0.823 116 A HN 0.455 nan 8.150 nan 0.000 0.442 117 S N -0.830 114.874 115.700 0.007 0.000 2.368 117 S HA 0.219 4.688 4.470 -0.001 0.000 0.224 117 S C 1.382 176.021 174.600 0.066 0.000 1.029 117 S CA 1.117 59.340 58.200 0.038 0.000 0.988 117 S CB -0.473 62.755 63.200 0.046 0.000 0.838 117 S HN 1.773 nan 8.310 nan 0.000 0.462 118 A N 1.702 124.549 122.820 0.044 0.000 2.687 118 A HA -0.172 4.147 4.320 -0.001 0.000 0.299 118 A C -0.086 177.594 177.584 0.160 0.000 1.497 118 A CA 0.252 52.329 52.037 0.066 0.000 0.751 118 A CB -2.140 16.974 19.000 0.190 0.000 1.048 118 A HN 0.476 nan 8.150 nan 0.000 0.464 119 N N -0.135 118.637 118.700 0.120 0.000 2.455 119 N HA 0.474 5.213 4.740 -0.001 0.000 0.280 119 N C 0.092 175.680 175.510 0.130 0.000 1.055 119 N CA -0.239 52.894 53.050 0.138 0.000 0.961 119 N CB 0.881 39.434 38.487 0.110 0.000 1.121 119 N HN 0.526 nan 8.380 nan 0.000 0.476 120 I N 2.083 122.743 120.570 0.150 0.000 2.517 120 I HA -0.060 4.109 4.170 -0.001 0.000 0.285 120 I C 1.523 177.690 176.117 0.082 0.000 1.106 120 I CA -0.124 61.251 61.300 0.125 0.000 1.402 120 I CB 0.687 38.788 38.000 0.168 0.000 1.399 120 I HN 0.286 nan 8.210 nan 0.000 0.535 121 V N 6.159 126.108 119.914 0.059 0.000 2.685 121 V HA 0.269 4.388 4.120 -0.001 0.000 0.244 121 V C 0.764 176.750 176.094 -0.181 0.000 1.054 121 V CA 1.152 63.430 62.300 -0.037 0.000 1.076 121 V CB 0.023 31.799 31.823 -0.079 0.000 0.725 121 V HN 0.893 nan 8.190 nan 0.000 0.467 122 A N -0.661 122.044 122.820 -0.192 0.000 2.586 122 A HA 0.764 5.083 4.320 -0.001 0.000 0.291 122 A C -1.825 175.818 177.584 0.098 0.000 1.062 122 A CA -0.453 51.439 52.037 -0.241 0.000 0.666 122 A CB 1.208 19.562 19.000 -1.077 0.000 1.281 122 A HN 0.103 nan 8.150 nan 0.000 0.421 123 L N 0.560 121.849 121.223 0.109 0.000 2.388 123 L HA 0.742 5.081 4.340 -0.001 0.000 0.264 123 L C -0.319 176.829 176.870 0.462 0.000 0.998 123 L CA -0.626 54.381 54.840 0.277 0.000 0.817 123 L CB 2.582 44.674 42.059 0.054 0.000 1.338 123 L HN 0.668 nan 8.230 nan 0.000 0.414 124 S N 1.070 117.135 115.700 0.609 0.000 2.526 124 S HA 0.867 5.336 4.470 -0.001 0.000 0.293 124 S C -0.765 174.215 174.600 0.633 0.000 1.092 124 S CA -0.688 57.892 58.200 0.633 0.000 0.980 124 S CB 2.140 65.577 63.200 0.394 0.000 1.048 124 S HN 0.693 nan 8.310 nan 0.000 0.483 125 A N 1.983 125.097 122.820 0.491 0.000 2.359 125 A HA 0.732 5.051 4.320 -0.001 0.000 0.303 125 A C 0.038 177.680 177.584 0.097 0.000 1.066 125 A CA -0.851 51.294 52.037 0.181 0.000 0.730 125 A CB 0.891 19.635 19.000 -0.427 0.000 1.211 125 A HN 0.942 nan 8.150 nan 0.000 0.439 126 S N 1.342 117.030 115.700 -0.020 0.000 2.516 126 S HA 0.542 5.011 4.470 -0.001 0.000 0.282 126 S C 0.124 174.545 174.600 -0.299 0.000 1.286 126 S CA 0.211 58.163 58.200 -0.412 0.000 1.066 126 S CB 0.896 63.932 63.200 -0.272 0.000 0.884 126 S HN 2.001 nan 8.310 nan 0.000 0.491 127 A N 3.988 126.595 122.820 -0.355 0.000 2.569 127 A HA 0.615 4.934 4.320 -0.001 0.000 0.282 127 A C 0.391 177.760 177.584 -0.358 0.000 1.165 127 A CA -0.777 51.006 52.037 -0.424 0.000 0.747 127 A CB -0.048 18.787 19.000 -0.275 0.000 1.215 127 A HN 1.011 nan 8.150 nan 0.000 0.431 128 H N 0.731 119.743 119.070 -0.097 0.000 1.452 128 H HA -0.224 4.331 4.556 -0.001 0.000 0.090 128 H C 1.556 176.828 175.328 -0.093 0.000 0.648 128 H CA 1.373 57.374 56.048 -0.079 0.000 1.901 128 H CB -1.531 28.189 29.762 -0.070 0.000 2.257 128 H HN 0.638 nan 8.280 nan 0.000 0.961 129 S N 1.863 117.609 115.700 0.076 0.000 2.607 129 S HA 0.226 4.695 4.470 -0.001 0.000 0.224 129 S C 1.103 175.695 174.600 -0.013 0.000 0.969 129 S CA 0.604 58.812 58.200 0.014 0.000 0.927 129 S CB 0.123 63.340 63.200 0.028 0.000 0.772 129 S HN 0.826 nan 8.310 nan 0.000 0.533 130 G N -0.585 108.185 108.800 -0.049 0.000 3.222 130 G HA2 0.673 4.632 3.960 -0.001 0.000 0.263 130 G HA3 0.673 4.632 3.960 -0.001 0.000 0.263 130 G C -1.850 172.953 174.900 -0.162 0.000 1.312 130 G CA -0.633 44.462 45.100 -0.009 0.000 0.934 130 G HN 0.218 nan 8.290 nan 0.000 0.577 131 Y N 0.294 120.632 120.300 0.063 0.000 2.406 131 Y HA 0.434 4.982 4.550 -0.002 0.000 0.340 131 Y C 0.353 176.305 175.900 0.087 0.000 0.975 131 Y CA -0.752 57.396 58.100 0.079 0.000 1.056 131 Y CB 2.305 40.846 38.460 0.134 0.000 1.210 131 Y HN 0.260 nan 8.280 nan 0.000 0.448 132 K N 3.649 124.160 120.400 0.186 0.000 2.326 132 K HA 0.337 4.656 4.320 -0.001 0.000 0.275 132 K C -0.854 176.008 176.600 0.436 0.000 1.018 132 K CA -0.283 56.123 56.287 0.200 0.000 0.962 132 K CB 0.649 33.132 32.500 -0.029 0.000 0.953 132 K HN 0.496 nan 8.250 nan 0.000 0.475 133 K N 0.922 121.595 120.400 0.456 0.000 2.378 133 K HA 0.253 4.572 4.320 -0.001 0.000 0.252 133 K C -0.997 175.793 176.600 0.316 0.000 0.931 133 K CA -0.627 55.908 56.287 0.413 0.000 0.794 133 K CB 2.172 34.814 32.500 0.236 0.000 1.181 133 K HN 0.341 nan 8.250 nan 0.000 0.425 134 S N 3.798 119.548 115.700 0.083 0.000 2.667 134 S HA 0.542 5.011 4.470 -0.001 0.000 0.304 134 S C -1.645 172.939 174.600 -0.027 0.000 1.135 134 S CA -0.630 57.509 58.200 -0.103 0.000 1.125 134 S CB -0.087 62.774 63.200 -0.564 0.000 0.996 134 S HN 0.549 nan 8.310 nan 0.000 0.474 135 F N 5.346 125.196 119.950 -0.167 0.000 2.588 135 F HA 0.585 5.111 4.527 -0.002 0.000 0.318 135 F C -2.450 173.254 175.800 -0.160 0.000 1.155 135 F CA -1.649 56.196 58.000 -0.259 0.000 0.967 135 F CB 1.065 39.855 39.000 -0.350 0.000 1.236 135 F HN 0.401 nan 8.300 nan 0.000 0.455 136 P HA 0.222 nan 4.420 nan 0.000 0.266 136 P C -0.819 176.340 177.300 -0.235 0.000 1.193 136 P CA -0.221 62.555 63.100 -0.540 0.000 0.770 136 P CB 0.535 31.971 31.700 -0.439 0.000 0.836 137 A N 2.153 124.891 122.820 -0.136 0.000 2.566 137 A HA 0.002 4.322 4.320 -0.001 0.000 0.245 137 A C 0.532 178.043 177.584 -0.122 0.000 1.056 137 A CA 0.022 51.996 52.037 -0.105 0.000 0.757 137 A CB -0.391 18.582 19.000 -0.045 0.000 0.979 137 A HN 0.579 nan 8.150 nan 0.000 0.508 138 D N 2.383 122.697 120.400 -0.144 0.000 2.358 138 D HA 0.075 4.714 4.640 -0.001 0.000 0.258 138 D C 1.000 177.165 176.300 -0.226 0.000 1.223 138 D CA 0.185 54.034 54.000 -0.252 0.000 0.886 138 D CB 0.648 41.150 40.800 -0.495 0.000 1.120 138 D HN 0.538 nan 8.370 nan 0.000 0.482 139 K N 1.240 121.539 120.400 -0.168 0.000 2.281 139 K HA -0.131 4.188 4.320 -0.001 0.000 0.203 139 K C 1.894 178.427 176.600 -0.111 0.000 1.046 139 K CA 1.091 57.317 56.287 -0.101 0.000 0.938 139 K CB 0.107 32.563 32.500 -0.073 0.000 0.737 139 K HN 0.411 nan 8.250 nan 0.000 0.458 140 S N -0.237 115.321 115.700 -0.236 0.000 2.515 140 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 140 S C 1.133 175.696 174.600 -0.061 0.000 0.987 140 S CA 0.536 58.617 58.200 -0.198 0.000 0.936 140 S CB -0.191 62.827 63.200 -0.303 0.000 0.766 140 S HN 0.238 nan 8.310 nan 0.000 0.528 141 Y N 1.318 121.624 120.300 0.010 0.000 2.468 141 Y HA 0.553 5.102 4.550 -0.002 0.000 0.268 141 Y C 0.341 176.268 175.900 0.046 0.000 1.177 141 Y CA -1.350 56.775 58.100 0.042 0.000 1.265 141 Y CB -0.210 38.255 38.460 0.008 0.000 1.103 141 Y HN 0.228 nan 8.280 nan 0.000 0.522 142 L N 0.678 121.989 121.223 0.147 0.000 2.356 142 L HA 0.336 4.675 4.340 -0.001 0.000 0.277 142 L C -0.624 176.287 176.870 0.068 0.000 0.996 142 L CA -0.759 54.144 54.840 0.106 0.000 0.822 142 L CB 1.779 43.884 42.059 0.077 0.000 1.256 142 L HN -0.166 nan 8.230 nan 0.000 0.413 143 D N 2.896 123.333 120.400 0.061 0.000 2.500 143 D HA 0.425 5.064 4.640 -0.001 0.000 0.219 143 D C 0.860 177.166 176.300 0.011 0.000 1.137 143 D CA 0.814 54.833 54.000 0.032 0.000 0.946 143 D CB 0.823 41.641 40.800 0.029 0.000 1.022 143 D HN 0.744 nan 8.370 nan 0.000 0.518 144 G N 3.833 112.638 108.800 0.008 0.000 2.675 144 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.312 144 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.312 144 G C 0.813 175.716 174.900 0.006 0.000 1.186 144 G CA 0.792 45.889 45.100 -0.005 0.000 0.965 144 G HN 0.764 nan 8.290 nan 0.000 0.548 145 I N -0.475 120.070 120.570 -0.041 0.000 3.976 145 I HA 0.478 4.647 4.170 -0.001 0.000 0.337 145 I C 0.716 176.833 176.117 0.000 0.000 1.359 145 I CA 0.223 61.511 61.300 -0.021 0.000 1.098 145 I CB 0.333 38.216 38.000 -0.194 0.000 1.027 145 I HN 0.225 nan 8.210 nan 0.000 0.394 146 T N 3.030 117.580 114.554 -0.007 0.000 2.727 146 T HA 0.709 5.058 4.350 -0.001 0.000 0.298 146 T C 0.497 175.249 174.700 0.088 0.000 0.942 146 T CA -0.269 61.842 62.100 0.018 0.000 0.997 146 T CB 0.750 69.609 68.868 -0.014 0.000 0.917 146 T HN 0.437 nan 8.240 nan 0.000 0.487 147 A N 4.349 127.249 122.820 0.134 0.000 2.477 147 A HA 0.320 4.639 4.320 -0.001 0.000 0.246 147 A C 0.395 178.078 177.584 0.166 0.000 1.078 147 A CA -0.249 51.898 52.037 0.183 0.000 0.770 147 A CB 0.189 19.334 19.000 0.242 0.000 1.011 147 A HN 0.767 nan 8.150 nan 0.000 0.494 148 K N 2.710 123.222 120.400 0.186 0.000 2.281 148 K HA 0.438 4.757 4.320 -0.001 0.000 0.272 148 K C -0.961 175.725 176.600 0.144 0.000 1.048 148 K CA -0.330 56.045 56.287 0.147 0.000 0.898 148 K CB 0.913 33.501 32.500 0.147 0.000 1.128 148 K HN 0.522 nan 8.250 nan 0.000 0.460 149 I N 2.017 122.635 120.570 0.080 0.000 2.562 149 I HA 0.229 4.398 4.170 -0.001 0.000 0.301 149 I C 0.590 176.658 176.117 -0.082 0.000 1.003 149 I CA -0.738 60.569 61.300 0.010 0.000 1.127 149 I CB 1.612 39.625 38.000 0.022 0.000 1.304 149 I HN 0.525 nan 8.210 nan 0.000 0.446 150 S N 5.174 120.813 115.700 -0.102 0.000 2.549 150 S HA 0.635 5.104 4.470 -0.001 0.000 0.297 150 S C -1.055 173.507 174.600 -0.065 0.000 1.115 150 S CA -0.631 57.520 58.200 -0.082 0.000 1.059 150 S CB 1.847 65.003 63.200 -0.073 0.000 1.046 150 S HN 0.530 nan 8.310 nan 0.000 0.506 151 Y N 1.646 121.838 120.300 -0.179 0.000 2.350 151 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 151 Y C -0.489 175.400 175.900 -0.018 0.000 0.961 151 Y CA -0.494 57.523 58.100 -0.138 0.000 1.100 151 Y CB 1.109 39.441 38.460 -0.213 0.000 1.179 151 Y HN 0.973 nan 8.280 nan 0.000 0.454 152 K N 4.205 124.377 120.400 -0.380 0.000 2.583 152 K HA 0.297 4.616 4.320 -0.001 0.000 0.260 152 K C -1.877 174.498 176.600 -0.377 0.000 0.931 152 K CA -0.551 55.597 56.287 -0.231 0.000 0.849 152 K CB 1.833 34.257 32.500 -0.127 0.000 1.347 152 K HN 0.589 nan 8.250 nan 0.000 0.425 153 S N 1.850 117.233 115.700 -0.529 0.000 2.442 153 S HA 0.430 4.899 4.470 -0.001 0.000 0.297 153 S C -0.920 173.540 174.600 -0.234 0.000 1.131 153 S CA -0.123 57.728 58.200 -0.582 0.000 1.092 153 S CB 0.974 63.562 63.200 -1.019 0.000 0.998 153 S HN 0.464 nan 8.310 nan 0.000 0.478 154 T N 6.394 120.864 114.554 -0.139 0.000 2.772 154 T HA 0.220 4.570 4.350 -0.001 0.000 0.288 154 T C -0.294 174.406 174.700 0.000 0.000 0.994 154 T CA -0.461 61.619 62.100 -0.033 0.000 0.951 154 T CB 0.244 69.097 68.868 -0.025 0.000 0.933 154 T HN 0.760 nan 8.240 nan 0.000 0.447 155 W N 6.597 127.840 121.300 -0.094 0.000 2.391 155 W HA 0.028 4.687 4.660 -0.002 0.000 0.339 155 W C -1.658 174.822 176.519 -0.065 0.000 1.252 155 W CA -1.193 56.104 57.345 -0.079 0.000 1.304 155 W CB 0.662 30.084 29.460 -0.063 0.000 1.179 155 W HN 0.501 nan 8.180 nan 0.000 0.567 156 P HA 0.083 nan 4.420 nan 0.000 0.257 156 P C -0.143 176.633 177.300 -0.874 0.000 1.325 156 P CA 0.124 62.257 63.100 -1.611 0.000 0.850 156 P CB 0.354 31.342 31.700 -1.188 0.000 1.324 157 L N 1.675 122.613 121.223 -0.476 0.000 2.360 157 L HA 0.297 4.636 4.340 -0.001 0.000 0.271 157 L C 0.884 177.627 176.870 -0.212 0.000 1.057 157 L CA -0.531 54.104 54.840 -0.341 0.000 0.803 157 L CB 0.686 42.577 42.059 -0.281 0.000 1.207 157 L HN -0.038 nan 8.230 nan 0.000 0.445 158 D N -0.461 119.882 120.400 -0.094 0.000 2.447 158 D HA 0.103 4.742 4.640 -0.001 0.000 0.265 158 D C -0.202 176.070 176.300 -0.046 0.000 1.250 158 D CA -0.107 53.867 54.000 -0.044 0.000 1.046 158 D CB 0.009 40.888 40.800 0.132 0.000 1.095 158 D HN 0.419 nan 8.370 nan 0.000 0.555 159 H N -1.208 117.819 119.070 -0.070 0.000 2.897 159 H HA 0.326 4.882 4.556 -0.001 0.000 0.347 159 H C 0.214 175.355 175.328 -0.313 0.000 1.068 159 H CA 0.495 56.337 56.048 -0.344 0.000 1.426 159 H CB 0.415 29.782 29.762 -0.658 0.000 1.410 159 H HN 0.450 nan 8.280 nan 0.000 0.597 160 E N 2.162 122.166 120.200 -0.326 0.000 2.433 160 E HA 0.446 4.796 4.350 -0.001 0.000 0.278 160 E C -1.339 175.134 176.600 -0.211 0.000 0.976 160 E CA -0.940 55.269 56.400 -0.319 0.000 0.793 160 E CB 1.652 31.034 29.700 -0.529 0.000 1.311 160 E HN 0.285 nan 8.360 nan 0.000 0.460 161 L N 0.213 121.349 121.223 -0.145 0.000 2.416 161 L HA 0.803 5.142 4.340 -0.001 0.000 0.262 161 L C 0.509 177.218 176.870 -0.269 0.000 1.093 161 L CA -0.435 54.329 54.840 -0.127 0.000 0.801 161 L CB 1.321 43.362 42.059 -0.029 0.000 1.191 161 L HN 0.860 nan 8.230 nan 0.000 0.459 162 G N -0.184 108.412 108.800 -0.341 0.000 2.649 162 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 162 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 162 G C -1.664 172.872 174.900 -0.607 0.000 1.426 162 G CA -0.631 44.163 45.100 -0.511 0.000 0.794 162 G HN 0.267 nan 8.290 nan 0.000 0.483 163 F N -0.110 119.649 119.950 -0.319 0.000 2.399 163 F HA 0.732 5.257 4.527 -0.002 0.000 0.328 163 F C 0.853 176.334 175.800 -0.532 0.000 1.084 163 F CA -0.520 57.111 58.000 -0.615 0.000 1.053 163 F CB 2.543 40.715 39.000 -1.380 0.000 1.209 163 F HN 0.462 nan 8.300 nan 0.000 0.502 164 T N -0.753 113.740 114.554 -0.102 0.000 2.923 164 T HA 0.228 4.577 4.350 -0.001 0.000 0.311 164 T C 0.618 175.495 174.700 0.296 0.000 1.183 164 T CA -0.259 61.903 62.100 0.103 0.000 1.020 164 T CB 1.390 70.287 68.868 0.049 0.000 1.165 164 T HN 0.779 nan 8.240 nan 0.000 0.482 165 T N 0.533 115.260 114.554 0.288 0.000 3.055 165 T HA 0.151 4.501 4.350 -0.001 0.000 0.265 165 T C 0.832 175.607 174.700 0.125 0.000 1.111 165 T CA 0.170 62.395 62.100 0.207 0.000 1.118 165 T CB -0.120 68.834 68.868 0.142 0.000 0.909 165 T HN 0.405 nan 8.240 nan 0.000 0.501 166 S N 1.923 117.684 115.700 0.101 0.000 2.565 166 S HA 0.652 5.121 4.470 -0.001 0.000 0.274 166 S C 0.560 175.193 174.600 0.054 0.000 1.309 166 S CA -0.745 57.493 58.200 0.062 0.000 1.043 166 S CB 0.913 64.140 63.200 0.045 0.000 0.939 166 S HN 0.736 nan 8.310 nan 0.000 0.504 167 A N 2.502 125.346 122.820 0.040 0.000 2.520 167 A HA 0.556 4.875 4.320 -0.001 0.000 0.235 167 A C 0.824 178.419 177.584 0.019 0.000 1.065 167 A CA 0.271 52.327 52.037 0.030 0.000 0.764 167 A CB -0.292 18.721 19.000 0.022 0.000 1.002 167 A HN 0.957 nan 8.150 nan 0.000 0.502 168 G N 0.582 109.390 108.800 0.013 0.000 3.105 168 G HA2 0.604 4.563 3.960 -0.001 0.000 0.277 168 G HA3 0.604 4.563 3.960 -0.001 0.000 0.277 168 G C -0.769 174.129 174.900 -0.003 0.000 1.375 168 G CA -0.813 44.284 45.100 -0.005 0.000 0.962 168 G HN 0.733 nan 8.290 nan 0.000 0.541 169 K N -0.222 120.169 120.400 -0.015 0.000 2.185 169 K HA 0.488 4.807 4.320 -0.001 0.000 0.240 169 K C -0.550 176.062 176.600 0.020 0.000 0.983 169 K CA -0.525 55.761 56.287 -0.003 0.000 0.873 169 K CB 1.924 34.416 32.500 -0.014 0.000 1.118 169 K HN 0.448 nan 8.250 nan 0.000 0.441 170 Q N 1.089 120.906 119.800 0.028 0.000 2.351 170 Q HA 0.314 4.653 4.340 -0.001 0.000 0.273 170 Q C -1.049 174.982 176.000 0.052 0.000 1.077 170 Q CA -0.979 54.856 55.803 0.053 0.000 0.843 170 Q CB 2.208 30.960 28.738 0.024 0.000 1.367 170 Q HN 0.358 nan 8.270 nan 0.000 0.449 171 Q N 0.258 120.101 119.800 0.071 0.000 2.451 171 Q HA 0.455 4.794 4.340 -0.001 0.000 0.281 171 Q C -2.610 173.392 176.000 0.003 0.000 1.099 171 Q CA -2.102 53.727 55.803 0.044 0.000 0.806 171 Q CB 1.304 30.097 28.738 0.092 0.000 1.419 171 Q HN 0.274 nan 8.270 nan 0.000 0.427 172 P HA 0.021 nan 4.420 nan 0.000 0.267 172 P C -1.164 176.091 177.300 -0.076 0.000 1.209 172 P CA -0.276 62.809 63.100 -0.025 0.000 0.763 172 P CB 0.337 32.033 31.700 -0.007 0.000 0.816 173 L N 5.723 126.904 121.223 -0.070 0.000 2.275 173 L HA 0.553 4.892 4.340 -0.001 0.000 0.288 173 L C -0.719 176.054 176.870 -0.162 0.000 1.046 173 L CA -0.490 54.276 54.840 -0.122 0.000 0.805 173 L CB 0.577 42.612 42.059 -0.040 0.000 1.193 173 L HN 0.201 nan 8.230 nan 0.000 0.426 174 I N 4.093 124.493 120.570 -0.284 0.000 2.406 174 I HA 0.400 4.569 4.170 -0.001 0.000 0.290 174 I C -0.521 175.421 176.117 -0.291 0.000 0.999 174 I CA -0.041 61.047 61.300 -0.355 0.000 1.124 174 I CB 1.610 39.231 38.000 -0.632 0.000 1.289 174 I HN 0.706 nan 8.210 nan 0.000 0.441 175 Q N 6.146 125.791 119.800 -0.259 0.000 2.230 175 Q HA 0.100 4.439 4.340 -0.001 0.000 0.248 175 Q C 0.464 176.366 176.000 -0.163 0.000 0.915 175 Q CA -0.446 55.239 55.803 -0.197 0.000 0.900 175 Q CB 1.486 30.140 28.738 -0.140 0.000 1.229 175 Q HN 0.834 nan 8.270 nan 0.000 0.439 176 W N 2.490 123.592 121.300 -0.330 0.000 2.305 176 W HA -0.269 4.389 4.660 -0.002 0.000 0.308 176 W C 0.430 176.836 176.519 -0.187 0.000 1.226 176 W CA 2.080 59.285 57.345 -0.234 0.000 1.253 176 W CB 0.345 29.658 29.460 -0.245 0.000 1.146 176 W HN 0.799 nan 8.180 nan 0.000 0.507 177 E N -0.110 120.080 120.200 -0.015 0.000 2.338 177 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 177 E C 1.905 178.434 176.600 -0.119 0.000 1.007 177 E CA 1.255 57.617 56.400 -0.062 0.000 0.849 177 E CB -0.403 29.291 29.700 -0.010 0.000 0.774 177 E HN 0.479 nan 8.360 nan 0.000 0.506 178 Q N -0.824 118.879 119.800 -0.162 0.000 2.281 178 Q HA 0.161 4.500 4.340 -0.001 0.000 0.215 178 Q C 0.069 175.953 176.000 -0.193 0.000 0.867 178 Q CA -0.213 55.502 55.803 -0.146 0.000 0.940 178 Q CB 0.449 29.098 28.738 -0.150 0.000 1.111 178 Q HN 0.203 nan 8.270 nan 0.000 0.513 179 M N 1.455 120.854 119.600 -0.335 0.000 2.207 179 M HA 0.046 4.525 4.480 -0.001 0.000 0.311 179 M C 0.859 177.123 176.300 -0.060 0.000 1.127 179 M CA 0.479 55.565 55.300 -0.356 0.000 1.181 179 M CB -0.117 32.195 32.600 -0.480 0.000 1.409 179 M HN 0.105 nan 8.290 nan 0.000 0.461 180 T N -0.848 113.835 114.554 0.215 0.000 2.860 180 T HA 0.094 4.443 4.350 -0.001 0.000 0.299 180 T C 0.886 175.564 174.700 -0.037 0.000 1.045 180 T CA -0.537 61.637 62.100 0.124 0.000 1.071 180 T CB 0.920 69.904 68.868 0.194 0.000 0.985 180 T HN 0.583 nan 8.240 nan 0.000 0.537 181 Q N 1.518 121.283 119.800 -0.059 0.000 2.135 181 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 181 Q C 2.399 178.357 176.000 -0.070 0.000 0.981 181 Q CA 2.233 57.976 55.803 -0.100 0.000 0.856 181 Q CB -1.130 27.569 28.738 -0.066 0.000 0.902 181 Q HN 0.946 nan 8.270 nan 0.000 0.425 182 A N 0.093 122.903 122.820 -0.016 0.000 1.908 182 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 182 A C 2.268 179.866 177.584 0.024 0.000 1.181 182 A CA 2.091 54.131 52.037 0.005 0.000 0.627 182 A CB -1.169 17.841 19.000 0.017 0.000 0.818 182 A HN 0.507 nan 8.150 nan 0.000 0.445 183 A N -0.518 122.344 122.820 0.070 0.000 1.898 183 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 183 A C 2.251 179.819 177.584 -0.027 0.000 1.181 183 A CA 1.391 53.502 52.037 0.123 0.000 0.620 183 A CB -0.453 18.758 19.000 0.351 0.000 0.819 183 A HN 0.534 nan 8.150 nan 0.000 0.442 184 R N -0.271 120.083 120.500 -0.244 0.000 2.081 184 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 184 R C 1.637 177.872 176.300 -0.109 0.000 1.131 184 R CA 1.552 57.350 56.100 -0.504 0.000 0.960 184 R CB -0.448 29.288 30.300 -0.941 0.000 0.856 184 R HN 0.481 nan 8.270 nan 0.000 0.436 185 D N 0.494 120.854 120.400 -0.067 0.000 2.097 185 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 185 D C 1.797 178.110 176.300 0.022 0.000 0.989 185 D CA 1.581 55.579 54.000 -0.003 0.000 0.827 185 D CB -0.270 40.524 40.800 -0.011 0.000 0.966 185 D HN 0.243 nan 8.370 nan 0.000 0.456 186 A N 0.536 123.372 122.820 0.026 0.000 1.930 186 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 186 A C 2.388 180.013 177.584 0.070 0.000 1.175 186 A CA 0.814 52.875 52.037 0.039 0.000 0.627 186 A CB -0.685 18.350 19.000 0.060 0.000 0.815 186 A HN 0.203 nan 8.150 nan 0.000 0.443 187 L N -0.983 120.303 121.223 0.105 0.000 2.156 187 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 187 L C 2.610 179.494 176.870 0.024 0.000 1.095 187 L CA 1.521 56.424 54.840 0.104 0.000 0.770 187 L CB -0.365 41.760 42.059 0.109 0.000 0.914 187 L HN 0.468 nan 8.230 nan 0.000 0.439 188 E N 0.529 120.777 120.200 0.079 0.000 2.077 188 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 188 E C 2.117 178.710 176.600 -0.011 0.000 0.989 188 E CA 1.792 58.208 56.400 0.026 0.000 0.800 188 E CB 0.041 29.791 29.700 0.082 0.000 0.746 188 E HN 0.429 nan 8.360 nan 0.000 0.452 189 S N -1.902 113.796 115.700 -0.004 0.000 2.511 189 S HA 0.156 4.626 4.470 -0.001 0.000 0.214 189 S C 0.648 175.212 174.600 -0.060 0.000 0.997 189 S CA -0.205 57.979 58.200 -0.026 0.000 0.908 189 S CB 0.036 63.225 63.200 -0.019 0.000 0.803 189 S HN 0.035 nan 8.310 nan 0.000 0.504 190 T N 3.541 118.042 114.554 -0.088 0.000 2.884 190 T HA 0.267 4.616 4.350 -0.001 0.000 0.298 190 T C -0.691 173.850 174.700 -0.265 0.000 0.998 190 T CA -0.142 61.813 62.100 -0.242 0.000 1.124 190 T CB 0.945 69.553 68.868 -0.433 0.000 0.931 190 T HN 0.210 nan 8.240 nan 0.000 0.531 191 D N 1.593 121.835 120.400 -0.264 0.000 2.336 191 D HA 0.149 4.789 4.640 -0.001 0.000 0.249 191 D C -0.361 175.773 176.300 -0.275 0.000 1.213 191 D CA -0.599 53.307 54.000 -0.156 0.000 0.870 191 D CB 0.157 40.913 40.800 -0.074 0.000 1.076 191 D HN 0.400 nan 8.370 nan 0.000 0.483 192 F N 2.478 122.423 119.950 -0.008 0.000 2.668 192 F HA 0.297 4.824 4.527 -0.001 0.000 0.297 192 F C 1.875 177.784 175.800 0.181 0.000 1.124 192 F CA 0.271 58.240 58.000 -0.051 0.000 1.353 192 F CB 0.253 39.282 39.000 0.049 0.000 0.992 192 F HN 0.639 nan 8.300 nan 0.000 0.524 193 G N 1.474 110.427 108.800 0.256 0.000 2.557 193 G HA2 -0.515 3.445 3.960 -0.001 0.000 0.292 193 G HA3 -0.515 3.445 3.960 -0.001 0.000 0.292 193 G C 1.138 176.143 174.900 0.176 0.000 1.162 193 G CA 0.718 45.952 45.100 0.223 0.000 0.964 193 G HN 0.363 nan 8.290 nan 0.000 0.541 194 N N 1.857 120.650 118.700 0.155 0.000 2.381 194 N HA 0.334 5.073 4.740 -0.001 0.000 0.182 194 N C 1.083 176.640 175.510 0.079 0.000 1.025 194 N CA 1.998 55.052 53.050 0.007 0.000 0.888 194 N CB -0.294 38.033 38.487 -0.267 0.000 0.965 194 N HN 1.156 nan 8.380 nan 0.000 0.438 195 A N -0.494 122.470 122.820 0.239 0.000 2.282 195 A HA 0.580 4.899 4.320 -0.001 0.000 0.319 195 A C -0.723 177.051 177.584 0.316 0.000 1.121 195 A CA -0.671 51.556 52.037 0.316 0.000 0.836 195 A CB 0.607 19.879 19.000 0.453 0.000 1.146 195 A HN 0.353 nan 8.150 nan 0.000 0.494 196 N N 0.582 119.412 118.700 0.216 0.000 2.430 196 N HA 0.259 4.998 4.740 -0.001 0.000 0.290 196 N C -1.192 174.057 175.510 -0.435 0.000 1.063 196 N CA -0.484 52.546 53.050 -0.033 0.000 0.883 196 N CB 2.032 40.493 38.487 -0.043 0.000 1.465 196 N HN 0.329 nan 8.380 nan 0.000 0.493 197 V N 4.002 123.326 119.914 -0.983 0.000 2.506 197 V HA -0.001 4.118 4.120 -0.001 0.000 0.296 197 V C -1.094 174.459 176.094 -0.901 0.000 1.004 197 V CA -0.122 61.229 62.300 -1.582 0.000 1.150 197 V CB 0.268 31.200 31.823 -1.486 0.000 0.911 197 V HN 0.608 nan 8.190 nan 0.000 0.476 198 P HA 0.080 nan 4.420 nan 0.000 0.255 198 P C 0.285 177.494 177.300 -0.152 0.000 1.248 198 P CA 0.353 63.312 63.100 -0.235 0.000 0.807 198 P CB 0.034 31.765 31.700 0.053 0.000 1.150 199 F N -1.032 118.664 119.950 -0.424 0.000 2.791 199 F HA 0.449 4.976 4.527 -0.000 0.000 0.316 199 F C 0.817 175.977 175.800 -1.067 0.000 1.134 199 F CA -1.203 56.433 58.000 -0.608 0.000 1.222 199 F CB -0.328 38.249 39.000 -0.705 0.000 1.034 199 F HN -0.265 nan 8.300 nan 0.000 0.516 200 K N 0.375 120.203 120.400 -0.954 0.000 2.711 200 K HA 0.386 4.705 4.320 -0.001 0.000 0.305 200 K C 1.413 177.747 176.600 -0.444 0.000 0.974 200 K CA 0.289 56.072 56.287 -0.839 0.000 1.394 200 K CB -0.581 31.588 32.500 -0.552 0.000 1.670 200 K HN 0.015 nan 8.250 nan 0.000 0.748 201 S N 0.357 115.919 115.700 -0.230 0.000 2.507 201 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 201 S C 1.150 175.695 174.600 -0.092 0.000 0.988 201 S CA 0.903 59.036 58.200 -0.111 0.000 0.944 201 S CB -0.903 62.264 63.200 -0.055 0.000 0.762 201 S HN 0.674 nan 8.310 nan 0.000 0.526 202 N N 0.963 119.587 118.700 -0.127 0.000 2.383 202 N HA 0.048 4.787 4.740 -0.001 0.000 0.192 202 N C 0.893 176.367 175.510 -0.060 0.000 1.141 202 N CA -0.211 52.782 53.050 -0.094 0.000 0.851 202 N CB -1.082 37.337 38.487 -0.112 0.000 0.976 202 N HN 0.550 nan 8.380 nan 0.000 0.465 203 F N 1.391 121.194 119.950 -0.245 0.000 2.069 203 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 203 F C 2.168 177.845 175.800 -0.204 0.000 1.113 203 F CA 1.278 59.128 58.000 -0.250 0.000 1.214 203 F CB 0.184 38.995 39.000 -0.316 0.000 0.978 203 F HN 0.019 nan 8.300 nan 0.000 0.474 204 Q N 0.391 120.050 119.800 -0.236 0.000 2.119 204 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 204 Q C 1.806 177.621 176.000 -0.307 0.000 0.972 204 Q CA 1.552 57.150 55.803 -0.343 0.000 0.847 204 Q CB -0.694 27.947 28.738 -0.162 0.000 0.903 204 Q HN 0.509 nan 8.270 nan 0.000 0.433 205 D N 0.650 120.942 120.400 -0.179 0.000 2.123 205 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 205 D C 1.792 178.014 176.300 -0.130 0.000 0.992 205 D CA 0.964 54.885 54.000 -0.131 0.000 0.833 205 D CB 0.096 40.852 40.800 -0.074 0.000 0.954 205 D HN 0.080 nan 8.370 nan 0.000 0.455 206 K N 0.527 120.850 120.400 -0.128 0.000 2.026 206 K HA -0.035 4.284 4.320 -0.001 0.000 0.208 206 K C 2.454 178.934 176.600 -0.199 0.000 1.048 206 K CA 0.332 56.591 56.287 -0.047 0.000 0.929 206 K CB -0.712 31.803 32.500 0.025 0.000 0.713 206 K HN 0.259 nan 8.250 nan 0.000 0.439 207 L N 0.779 121.745 121.223 -0.428 0.000 2.079 207 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 207 L C 2.457 179.058 176.870 -0.448 0.000 1.081 207 L CA 0.805 55.339 54.840 -0.511 0.000 0.752 207 L CB -0.675 40.906 42.059 -0.797 0.000 0.896 207 L HN -0.108 nan 8.230 nan 0.000 0.433 208 V N 0.063 119.652 119.914 -0.543 0.000 2.255 208 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 208 V C 2.494 178.520 176.094 -0.113 0.000 1.051 208 V CA 1.950 64.033 62.300 -0.362 0.000 1.018 208 V CB -0.559 31.133 31.823 -0.219 0.000 0.641 208 V HN 0.437 nan 8.190 nan 0.000 0.445 209 K N 0.180 120.546 120.400 -0.057 0.000 2.097 209 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 209 K C 2.144 178.750 176.600 0.010 0.000 1.049 209 K CA 1.449 57.782 56.287 0.076 0.000 0.933 209 K CB -0.363 32.285 32.500 0.246 0.000 0.717 209 K HN 0.493 nan 8.250 nan 0.000 0.442 210 A N 0.911 123.544 122.820 -0.312 0.000 2.119 210 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 210 A C 0.679 178.246 177.584 -0.028 0.000 1.152 210 A CA -0.023 51.657 52.037 -0.595 0.000 0.708 210 A CB -0.364 18.145 19.000 -0.819 0.000 0.805 210 A HN 0.264 nan 8.150 nan 0.000 0.460 211 F N 1.391 121.219 119.950 -0.203 0.000 2.518 211 F HA 0.393 4.919 4.527 -0.002 0.000 0.359 211 F C 0.368 175.815 175.800 -0.589 0.000 1.118 211 F CA -0.812 56.826 58.000 -0.603 0.000 1.287 211 F CB 0.375 39.076 39.000 -0.498 0.000 1.132 211 F HN 0.298 nan 8.300 nan 0.000 0.587 212 F N 0.000 118.871 119.950 -1.798 0.000 2.286 212 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 212 F CA 0.000 57.264 58.000 -1.227 0.000 1.383 212 F CB 0.000 38.142 39.000 -1.430 0.000 1.145 212 F HN 0.000 nan 8.300 nan 0.000 0.574