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 1tpx_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMSQTPLT LSVTIGQPAS IScKSSQSDK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSRLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGIYFcWQ GSHFPQTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 V N 1.683 121.613 119.914 0.026 0.000 2.540 2 V HA 0.162 4.283 4.120 0.001 0.000 0.297 2 V C 0.647 176.767 176.094 0.044 0.000 1.024 2 V CA -0.174 62.146 62.300 0.033 0.000 1.105 2 V CB 0.846 32.710 31.823 0.068 0.000 0.938 2 V HN 0.291 nan 8.190 nan 0.000 0.482 3 V N 6.793 126.735 119.914 0.046 0.000 2.370 3 V HA 0.372 4.493 4.120 0.001 0.000 0.279 3 V C 0.249 176.383 176.094 0.067 0.000 1.029 3 V CA -0.571 61.759 62.300 0.051 0.000 0.870 3 V CB 1.490 33.340 31.823 0.045 0.000 0.984 3 V HN 0.741 nan 8.190 nan 0.000 0.451 4 M N 3.762 123.405 119.600 0.071 0.000 2.080 4 M HA 0.356 4.837 4.480 0.001 0.000 0.350 4 M C 0.040 176.400 176.300 0.101 0.000 1.173 4 M CA 0.071 55.422 55.300 0.086 0.000 1.052 4 M CB 0.929 33.572 32.600 0.072 0.000 1.577 4 M HN 0.513 nan 8.290 nan 0.000 0.455 5 S N 3.594 119.362 115.700 0.113 0.000 2.423 5 S HA 0.359 4.829 4.470 0.001 0.000 0.317 5 S C -0.094 174.595 174.600 0.148 0.000 1.065 5 S CA -0.592 57.676 58.200 0.114 0.000 1.111 5 S CB 0.823 64.082 63.200 0.097 0.000 0.968 5 S HN 0.585 nan 8.310 nan 0.000 0.474 6 Q N 2.420 122.317 119.800 0.162 0.000 2.256 6 Q HA 0.569 4.909 4.340 0.001 0.000 0.257 6 Q C -0.511 175.593 176.000 0.173 0.000 0.936 6 Q CA -0.433 55.497 55.803 0.212 0.000 0.903 6 Q CB 1.000 29.896 28.738 0.263 0.000 1.263 6 Q HN 0.725 nan 8.270 nan 0.000 0.440 7 T N 1.099 115.757 114.554 0.173 0.000 2.923 7 T HA 0.673 5.024 4.350 0.001 0.000 0.311 7 T C -2.851 171.918 174.700 0.115 0.000 1.183 7 T CA -1.827 60.348 62.100 0.125 0.000 1.020 7 T CB 1.877 70.803 68.868 0.097 0.000 1.165 7 T HN 0.326 nan 8.240 nan 0.000 0.482 8 P HA 0.409 nan 4.420 nan 0.000 0.281 8 P C 0.984 178.341 177.300 0.095 0.000 1.281 8 P CA -0.941 62.205 63.100 0.078 0.000 0.811 8 P CB 0.643 32.376 31.700 0.055 0.000 1.154 9 L N -0.892 120.379 121.223 0.080 0.000 2.046 9 L HA -0.003 4.338 4.340 0.001 0.000 0.208 9 L C 1.198 178.124 176.870 0.094 0.000 1.077 9 L CA 2.150 57.041 54.840 0.085 0.000 0.747 9 L CB -1.718 40.377 42.059 0.059 0.000 0.896 9 L HN 0.542 nan 8.230 nan 0.000 0.432 10 T N -2.690 111.911 114.554 0.079 0.000 2.903 10 T HA 0.660 5.011 4.350 0.001 0.000 0.299 10 T C -0.754 173.991 174.700 0.075 0.000 1.093 10 T CA -0.596 61.555 62.100 0.086 0.000 1.002 10 T CB 2.583 71.492 68.868 0.068 0.000 1.127 10 T HN -0.047 nan 8.240 nan 0.000 0.488 11 L N 1.486 122.761 121.223 0.086 0.000 2.431 11 L HA 0.714 5.054 4.340 0.001 0.000 0.266 11 L C -0.543 176.377 176.870 0.083 0.000 0.978 11 L CA -0.825 54.054 54.840 0.065 0.000 0.822 11 L CB 2.454 44.538 42.059 0.042 0.000 1.310 11 L HN 0.874 nan 8.230 nan 0.000 0.409 12 S N 2.731 118.475 115.700 0.073 0.000 2.640 12 S HA 0.783 5.254 4.470 0.001 0.000 0.320 12 S C -1.044 173.598 174.600 0.071 0.000 1.097 12 S CA -0.445 57.815 58.200 0.099 0.000 1.092 12 S CB 0.961 64.227 63.200 0.108 0.000 0.988 12 S HN 0.279 nan 8.310 nan 0.000 0.470 13 V N 3.776 123.727 119.914 0.063 0.000 2.876 13 V HA 0.543 4.664 4.120 0.001 0.000 0.312 13 V C 0.138 176.248 176.094 0.026 0.000 1.085 13 V CA -0.948 61.370 62.300 0.030 0.000 0.945 13 V CB 2.189 34.010 31.823 -0.003 0.000 1.017 13 V HN 0.796 nan 8.190 nan 0.000 0.428 14 T N 4.125 118.687 114.554 0.013 0.000 2.832 14 T HA 0.490 4.841 4.350 0.001 0.000 0.296 14 T C 0.339 175.030 174.700 -0.014 0.000 0.968 14 T CA -0.099 62.003 62.100 0.004 0.000 1.107 14 T CB 0.406 69.276 68.868 0.005 0.000 0.916 14 T HN 0.415 nan 8.240 nan 0.000 0.517 15 I N 2.557 123.116 120.570 -0.018 0.000 2.919 15 I HA 0.063 4.233 4.170 0.001 0.000 0.303 15 I C 1.646 177.745 176.117 -0.030 0.000 1.221 15 I CA 1.191 62.476 61.300 -0.025 0.000 1.444 15 I CB -0.026 37.959 38.000 -0.025 0.000 1.331 15 I HN 1.034 nan 8.210 nan 0.000 0.572 16 G N 3.821 112.597 108.800 -0.041 0.000 2.268 16 G HA2 -0.198 3.763 3.960 0.001 0.000 0.240 16 G HA3 -0.198 3.763 3.960 0.001 0.000 0.240 16 G C 0.317 175.186 174.900 -0.053 0.000 1.010 16 G CA -0.409 44.665 45.100 -0.044 0.000 0.618 16 G HN 0.534 nan 8.290 nan 0.000 0.516 17 Q N 1.227 120.997 119.800 -0.051 0.000 2.249 17 Q HA 0.528 4.869 4.340 0.001 0.000 0.226 17 Q C -2.169 173.782 176.000 -0.082 0.000 0.983 17 Q CA -1.497 54.273 55.803 -0.055 0.000 0.930 17 Q CB 1.371 30.086 28.738 -0.038 0.000 1.193 17 Q HN 0.406 nan 8.270 nan 0.000 0.508 18 P HA 0.471 nan 4.420 nan 0.000 0.281 18 P C -1.606 175.624 177.300 -0.116 0.000 1.264 18 P CA -0.485 62.545 63.100 -0.116 0.000 0.824 18 P CB 1.364 33.005 31.700 -0.099 0.000 1.092 19 A N 0.567 123.292 122.820 -0.157 0.000 2.455 19 A HA 0.606 4.927 4.320 0.001 0.000 0.300 19 A C -0.809 176.668 177.584 -0.178 0.000 1.040 19 A CA -0.603 51.343 52.037 -0.153 0.000 0.697 19 A CB 1.356 20.249 19.000 -0.178 0.000 1.265 19 A HN 0.433 nan 8.150 nan 0.000 0.407 20 S N 1.562 117.179 115.700 -0.138 0.000 2.532 20 S HA 0.799 5.269 4.470 0.001 0.000 0.299 20 S C -0.947 173.581 174.600 -0.120 0.000 1.105 20 S CA -0.455 57.663 58.200 -0.135 0.000 1.018 20 S CB 0.374 63.525 63.200 -0.082 0.000 1.021 20 S HN 0.549 nan 8.310 nan 0.000 0.483 21 I N 2.829 123.302 120.570 -0.162 0.000 2.545 21 I HA 0.434 4.604 4.170 0.001 0.000 0.292 21 I C -0.277 175.857 176.117 0.029 0.000 1.040 21 I CA -0.633 60.613 61.300 -0.090 0.000 1.068 21 I CB 2.303 40.186 38.000 -0.194 0.000 1.251 21 I HN 0.550 nan 8.210 nan 0.000 0.424 22 S N 4.409 120.209 115.700 0.168 0.000 2.503 22 S HA 0.625 5.096 4.470 0.001 0.000 0.301 22 S C -1.237 173.594 174.600 0.385 0.000 1.087 22 S CA -0.305 58.057 58.200 0.270 0.000 1.042 22 S CB 1.294 64.593 63.200 0.165 0.000 1.043 22 S HN 0.699 nan 8.310 nan 0.000 0.489 23 c N 4.443 123.313 118.600 0.450 0.000 2.432 23 c HA 0.578 5.149 4.570 0.001 0.000 0.334 23 c C -0.801 173.491 174.090 0.337 0.000 1.155 23 c CA -0.810 55.731 56.329 0.354 0.000 1.335 23 c CB 0.646 43.298 42.510 0.237 0.000 1.964 23 c HN 0.908 nan 8.230 nan 0.000 0.444 24 K N 2.462 123.006 120.400 0.240 0.000 2.345 24 K HA 0.609 4.930 4.320 0.001 0.000 0.255 24 K C -0.315 176.397 176.600 0.187 0.000 0.934 24 K CA -0.122 56.292 56.287 0.212 0.000 0.801 24 K CB 1.940 34.519 32.500 0.132 0.000 1.137 24 K HN 0.735 nan 8.250 nan 0.000 0.424 25 S N 0.076 115.906 115.700 0.217 0.000 2.578 25 S HA 0.102 4.572 4.470 0.001 0.000 0.283 25 S C 1.229 175.897 174.600 0.114 0.000 1.195 25 S CA -0.646 57.649 58.200 0.159 0.000 1.050 25 S CB 1.637 64.950 63.200 0.187 0.000 1.012 25 S HN 0.660 nan 8.310 nan 0.000 0.511 26 S N 0.797 116.544 115.700 0.078 0.000 2.399 26 S HA -0.130 4.341 4.470 0.001 0.000 0.231 26 S C 0.640 175.264 174.600 0.040 0.000 1.022 26 S CA 0.689 58.920 58.200 0.051 0.000 0.983 26 S CB -0.502 62.719 63.200 0.035 0.000 0.803 26 S HN 0.887 nan 8.310 nan 0.000 0.480 27 Q N 0.135 119.960 119.800 0.041 0.000 2.433 27 Q HA 0.553 4.894 4.340 0.001 0.000 0.279 27 Q C 0.404 176.452 176.000 0.082 0.000 1.105 27 Q CA -0.517 55.295 55.803 0.014 0.000 0.815 27 Q CB 2.025 30.710 28.738 -0.088 0.000 1.403 27 Q HN 0.254 nan 8.270 nan 0.000 0.435 28 S N 0.671 116.422 115.700 0.086 0.000 2.465 28 S HA -0.121 4.349 4.470 0.001 0.000 0.215 28 S C 0.568 175.353 174.600 0.308 0.000 1.438 28 S CA 1.577 59.877 58.200 0.168 0.000 1.223 28 S CB -0.100 63.176 63.200 0.127 0.000 0.636 28 S HN 0.871 nan 8.310 nan 0.000 0.421 29 D N -0.713 119.699 120.400 0.020 0.000 3.234 29 D HA 0.179 4.820 4.640 0.001 0.000 0.281 29 D C -0.143 176.191 176.300 0.056 0.000 1.405 29 D CA 0.182 54.190 54.000 0.012 0.000 1.115 29 D CB -0.178 40.714 40.800 0.154 0.000 1.198 29 D HN 0.516 nan 8.370 nan 0.000 0.388 30 K N -0.170 120.161 120.400 -0.115 0.000 2.315 30 K HA -0.172 4.149 4.320 0.001 0.000 0.278 30 K C -0.699 175.704 176.600 -0.329 0.000 1.367 30 K CA 0.994 57.099 56.287 -0.303 0.000 1.203 30 K CB -0.116 32.029 32.500 -0.591 0.000 0.726 30 K HN 0.157 nan 8.250 nan 0.000 0.477 31 T N 2.456 116.785 114.554 -0.376 0.000 2.977 31 T HA 0.274 4.624 4.350 0.001 0.000 0.346 31 T C -1.046 173.459 174.700 -0.324 0.000 1.140 31 T CA -0.491 61.477 62.100 -0.220 0.000 1.040 31 T CB -0.011 68.841 68.868 -0.027 0.000 1.046 31 T HN 0.293 nan 8.240 nan 0.000 0.494 32 Y N 3.527 123.723 120.300 -0.172 0.000 2.570 32 Y HA 0.306 4.856 4.550 0.000 0.000 0.336 32 Y C 0.377 176.080 175.900 -0.327 0.000 1.284 32 Y CA -0.891 57.075 58.100 -0.223 0.000 1.761 32 Y CB 0.067 38.386 38.460 -0.234 0.000 1.724 32 Y HN 0.336 nan 8.280 nan 0.000 0.455 33 L N 4.658 125.713 121.223 -0.280 0.000 2.298 33 L HA 0.489 4.830 4.340 0.001 0.000 0.284 33 L C -1.096 175.544 176.870 -0.384 0.000 1.013 33 L CA -0.197 54.353 54.840 -0.484 0.000 0.824 33 L CB 0.763 42.301 42.059 -0.868 0.000 1.221 33 L HN 0.556 nan 8.230 nan 0.000 0.418 34 N N 4.401 122.872 118.700 -0.382 0.000 2.384 34 N HA 0.401 5.142 4.740 0.001 0.000 0.301 34 N C -1.557 173.766 175.510 -0.312 0.000 1.133 34 N CA -0.333 52.576 53.050 -0.235 0.000 0.853 34 N CB 1.724 40.101 38.487 -0.183 0.000 1.241 34 N HN 0.532 nan 8.380 nan 0.000 0.502 35 W N 1.388 122.700 121.300 0.019 0.000 2.600 35 W HA 0.496 5.156 4.660 0.001 0.000 0.325 35 W C -0.656 175.815 176.519 -0.081 0.000 1.034 35 W CA -0.576 56.773 57.345 0.007 0.000 1.226 35 W CB 1.128 30.622 29.460 0.058 0.000 1.379 35 W HN 0.196 nan 8.180 nan 0.000 0.466 36 L N 3.394 124.602 121.223 -0.025 0.000 2.279 36 L HA 0.656 4.997 4.340 0.001 0.000 0.262 36 L C -0.798 175.839 176.870 -0.387 0.000 1.019 36 L CA -1.124 53.544 54.840 -0.288 0.000 0.823 36 L CB 1.566 43.282 42.059 -0.572 0.000 1.358 36 L HN 0.322 nan 8.230 nan 0.000 0.432 37 L N 1.522 122.532 121.223 -0.356 0.000 2.438 37 L HA 0.500 4.841 4.340 0.001 0.000 0.270 37 L C -1.316 175.414 176.870 -0.234 0.000 0.972 37 L CA -0.373 54.190 54.840 -0.462 0.000 0.831 37 L CB 1.884 43.657 42.059 -0.477 0.000 1.273 37 L HN 0.741 nan 8.230 nan 0.000 0.405 38 Q N 5.581 125.292 119.800 -0.149 0.000 2.456 38 Q HA 0.399 4.740 4.340 0.001 0.000 0.252 38 Q C -0.871 175.105 176.000 -0.041 0.000 1.042 38 Q CA -0.644 55.159 55.803 0.000 0.000 0.766 38 Q CB 1.073 29.912 28.738 0.169 0.000 1.196 38 Q HN 0.598 nan 8.270 nan 0.000 0.504 39 R N 3.449 123.919 120.500 -0.050 0.000 2.641 39 R HA 0.242 4.583 4.340 0.001 0.000 0.269 39 R C -2.272 174.022 176.300 -0.011 0.000 1.074 39 R CA -1.660 54.418 56.100 -0.037 0.000 1.133 39 R CB 0.081 30.360 30.300 -0.035 0.000 1.029 39 R HN 0.509 nan 8.270 nan 0.000 0.488 40 P HA -0.114 nan 4.420 nan 0.000 0.258 40 P C 0.562 177.861 177.300 -0.002 0.000 1.172 40 P CA 1.315 64.415 63.100 0.001 0.000 0.762 40 P CB 0.317 32.011 31.700 -0.009 0.000 0.764 41 G N 1.579 110.382 108.800 0.004 0.000 2.245 41 G HA2 -0.236 3.725 3.960 0.001 0.000 0.264 41 G HA3 -0.236 3.725 3.960 0.001 0.000 0.264 41 G C 0.250 175.149 174.900 -0.000 0.000 0.985 41 G CA -0.105 44.995 45.100 0.001 0.000 0.625 41 G HN 0.527 nan 8.290 nan 0.000 0.536 42 Q N 0.589 120.390 119.800 0.001 0.000 2.199 42 Q HA 0.624 4.965 4.340 0.001 0.000 0.232 42 Q C 0.645 176.653 176.000 0.014 0.000 0.969 42 Q CA 0.251 56.056 55.803 0.003 0.000 0.925 42 Q CB 1.461 30.197 28.738 -0.003 0.000 1.198 42 Q HN 0.738 nan 8.270 nan 0.000 0.494 43 S N -0.164 115.548 115.700 0.019 0.000 2.616 43 S HA 0.593 5.064 4.470 0.001 0.000 0.277 43 S C -2.407 172.229 174.600 0.061 0.000 1.234 43 S CA -1.357 56.865 58.200 0.037 0.000 1.028 43 S CB 0.704 63.923 63.200 0.032 0.000 0.988 43 S HN 0.231 nan 8.310 nan 0.000 0.522 44 P HA 0.238 nan 4.420 nan 0.000 0.267 44 P C -0.806 176.548 177.300 0.090 0.000 1.195 44 P CA 0.067 63.261 63.100 0.157 0.000 0.773 44 P CB 0.247 32.176 31.700 0.381 0.000 0.837 45 K N 1.637 122.051 120.400 0.023 0.000 2.535 45 K HA 0.323 4.644 4.320 0.001 0.000 0.250 45 K C -0.870 175.717 176.600 -0.022 0.000 0.948 45 K CA -0.732 55.559 56.287 0.006 0.000 0.796 45 K CB 1.361 33.846 32.500 -0.025 0.000 1.216 45 K HN 0.226 nan 8.250 nan 0.000 0.432 46 R N 4.843 125.353 120.500 0.017 0.000 2.491 46 R HA 0.232 4.572 4.340 0.001 0.000 0.283 46 R C 0.033 176.339 176.300 0.010 0.000 1.072 46 R CA 0.085 56.199 56.100 0.024 0.000 1.048 46 R CB 0.391 30.717 30.300 0.043 0.000 0.983 46 R HN 0.798 nan 8.270 nan 0.000 0.450 47 L N 4.392 125.630 121.223 0.025 0.000 2.467 47 L HA 0.308 4.649 4.340 0.001 0.000 0.213 47 L C 0.408 177.333 176.870 0.092 0.000 1.053 47 L CA 0.351 55.182 54.840 -0.014 0.000 0.847 47 L CB 0.381 42.358 42.059 -0.137 0.000 1.075 47 L HN 0.568 nan 8.230 nan 0.000 0.479 48 I N -0.597 120.086 120.570 0.189 0.000 2.619 48 I HA 0.268 4.439 4.170 0.001 0.000 0.292 48 I C -1.308 174.944 176.117 0.225 0.000 1.100 48 I CA -0.904 60.525 61.300 0.216 0.000 1.043 48 I CB 2.369 40.538 38.000 0.281 0.000 1.239 48 I HN -0.081 nan 8.210 nan 0.000 0.420 49 Y N 3.343 123.659 120.300 0.026 0.000 2.570 49 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 49 Y C 0.107 175.981 175.900 -0.043 0.000 1.014 49 Y CA -1.976 56.100 58.100 -0.039 0.000 1.063 49 Y CB 0.925 39.352 38.460 -0.055 0.000 1.272 49 Y HN 0.464 nan 8.280 nan 0.000 0.477 50 L N 2.093 123.273 121.223 -0.072 0.000 3.660 50 L HA -0.380 3.961 4.340 0.001 0.000 0.440 50 L C 0.599 177.370 176.870 -0.165 0.000 1.262 50 L CA 0.648 55.377 54.840 -0.186 0.000 0.837 50 L CB -1.809 40.120 42.059 -0.218 0.000 1.689 50 L HN 0.904 nan 8.230 nan 0.000 0.890 51 V N -3.170 116.684 119.914 -0.100 0.000 0.429 51 V HA -0.473 3.648 4.120 0.001 0.000 0.092 51 V C 1.412 177.570 176.094 0.108 0.000 2.611 51 V CA 2.594 64.920 62.300 0.044 0.000 3.746 51 V CB -1.318 30.580 31.823 0.126 0.000 1.016 51 V HN 0.913 nan 8.190 nan 0.000 1.067 52 S N -1.685 114.002 115.700 -0.022 0.000 2.817 52 S HA 0.329 4.800 4.470 0.001 0.000 0.262 52 S C 0.258 174.786 174.600 -0.119 0.000 1.051 52 S CA -0.384 57.807 58.200 -0.015 0.000 1.185 52 S CB 0.366 63.567 63.200 0.002 0.000 1.152 52 S HN 0.677 nan 8.310 nan 0.000 0.653 53 R N 1.562 121.863 120.500 -0.332 0.000 2.347 53 R HA 0.448 4.789 4.340 0.001 0.000 0.304 53 R C -0.702 175.400 176.300 -0.329 0.000 1.072 53 R CA -0.162 55.642 56.100 -0.493 0.000 0.980 53 R CB 0.659 30.263 30.300 -1.161 0.000 0.986 53 R HN 0.343 nan 8.270 nan 0.000 0.448 54 L N 2.742 123.922 121.223 -0.071 0.000 2.350 54 L HA 0.183 4.524 4.340 0.001 0.000 0.275 54 L C 0.631 177.620 176.870 0.198 0.000 1.099 54 L CA -0.344 54.536 54.840 0.067 0.000 0.808 54 L CB 0.778 42.874 42.059 0.062 0.000 1.149 54 L HN 0.418 nan 8.230 nan 0.000 0.442 55 D N 0.882 121.406 120.400 0.206 0.000 2.344 55 D HA 0.095 4.736 4.640 0.001 0.000 0.244 55 D C 0.059 176.412 176.300 0.089 0.000 1.134 55 D CA -0.046 54.059 54.000 0.174 0.000 0.930 55 D CB 1.413 42.269 40.800 0.092 0.000 1.175 55 D HN 0.582 nan 8.370 nan 0.000 0.437 56 S N -0.273 115.463 115.700 0.060 0.000 2.552 56 S HA 0.314 4.784 4.470 0.001 0.000 0.289 56 S C 1.238 175.852 174.600 0.023 0.000 1.304 56 S CA 0.179 58.403 58.200 0.039 0.000 1.063 56 S CB 1.181 64.395 63.200 0.024 0.000 0.848 56 S HN 0.799 nan 8.310 nan 0.000 0.499 57 G N 1.399 110.214 108.800 0.025 0.000 2.284 57 G HA2 -0.259 3.702 3.960 0.001 0.000 0.230 57 G HA3 -0.259 3.702 3.960 0.001 0.000 0.230 57 G C 0.080 174.993 174.900 0.022 0.000 1.021 57 G CA -0.159 44.952 45.100 0.019 0.000 0.619 57 G HN 1.385 nan 8.290 nan 0.000 0.510 58 V N 3.697 123.621 119.914 0.015 0.000 2.446 58 V HA 0.377 4.498 4.120 0.001 0.000 0.276 58 V C -1.182 174.967 176.094 0.091 0.000 1.030 58 V CA -0.821 61.484 62.300 0.008 0.000 1.033 58 V CB 0.787 32.583 31.823 -0.046 0.000 0.993 58 V HN 0.246 nan 8.190 nan 0.000 0.477 59 P HA 0.067 nan 4.420 nan 0.000 0.267 59 P C 0.593 178.012 177.300 0.199 0.000 1.200 59 P CA -0.165 63.044 63.100 0.182 0.000 0.772 59 P CB 0.538 32.368 31.700 0.217 0.000 0.855 60 D N 1.282 121.744 120.400 0.104 0.000 2.354 60 D HA -0.130 4.511 4.640 0.001 0.000 0.216 60 D C 1.628 177.949 176.300 0.036 0.000 0.970 60 D CA 0.821 54.861 54.000 0.067 0.000 0.905 60 D CB 0.036 40.854 40.800 0.030 0.000 0.903 60 D HN 0.300 nan 8.370 nan 0.000 0.508 61 R N -0.683 119.826 120.500 0.014 0.000 2.105 61 R HA -0.119 4.221 4.340 0.001 0.000 0.239 61 R C 0.440 176.569 176.300 -0.284 0.000 1.135 61 R CA 0.540 56.542 56.100 -0.163 0.000 0.967 61 R CB -0.308 29.834 30.300 -0.263 0.000 0.861 61 R HN 0.166 nan 8.270 nan 0.000 0.442 62 F N 1.208 121.130 119.950 -0.047 0.000 2.411 62 F HA 0.180 4.708 4.527 0.001 0.000 0.350 62 F C 0.754 176.514 175.800 -0.066 0.000 1.114 62 F CA -0.312 57.644 58.000 -0.074 0.000 1.135 62 F CB 1.465 40.438 39.000 -0.046 0.000 1.120 62 F HN -0.098 nan 8.300 nan 0.000 0.495 63 T N -0.004 114.577 114.554 0.045 0.000 2.909 63 T HA 0.821 5.172 4.350 0.001 0.000 0.299 63 T C -0.454 174.247 174.700 0.002 0.000 1.073 63 T CA -0.999 61.115 62.100 0.023 0.000 0.999 63 T CB 1.768 70.628 68.868 -0.012 0.000 1.098 63 T HN 0.824 nan 8.240 nan 0.000 0.477 64 G N 0.886 109.726 108.800 0.066 0.000 2.530 64 G HA2 0.667 4.628 3.960 0.001 0.000 0.316 64 G HA3 0.667 4.628 3.960 0.001 0.000 0.316 64 G C -0.697 174.307 174.900 0.173 0.000 1.298 64 G CA -0.690 44.509 45.100 0.165 0.000 0.948 64 G HN 1.293 nan 8.290 nan 0.000 0.486 65 S N 0.126 115.958 115.700 0.220 0.000 2.671 65 S HA 0.977 5.448 4.470 0.001 0.000 0.277 65 S C 0.004 174.720 174.600 0.193 0.000 1.165 65 S CA -0.148 58.148 58.200 0.160 0.000 0.822 65 S CB 1.807 65.048 63.200 0.069 0.000 1.150 65 S HN 2.507 nan 8.310 nan 0.000 0.479 66 G N -0.094 108.744 108.800 0.064 0.000 2.343 66 G HA2 0.486 4.447 3.960 0.001 0.000 0.465 66 G HA3 0.486 4.447 3.960 0.001 0.000 0.465 66 G C -0.652 174.125 174.900 -0.204 0.000 1.282 66 G CA 0.264 45.273 45.100 -0.151 0.000 0.996 66 G HN 2.499 nan 8.290 nan 0.000 0.521 67 S N -2.061 113.307 115.700 -0.553 0.000 2.683 67 S HA 0.782 5.253 4.470 0.001 0.000 0.278 67 S C 1.150 175.547 174.600 -0.339 0.000 1.059 67 S CA 0.723 58.769 58.200 -0.256 0.000 0.847 67 S CB 1.055 64.211 63.200 -0.074 0.000 1.078 67 S HN 3.135 nan 8.310 nan 0.000 0.456 68 G N 1.793 110.575 108.800 -0.031 0.000 3.729 68 G HA2 -0.359 3.602 3.960 0.001 0.000 0.327 68 G HA3 -0.359 3.602 3.960 0.001 0.000 0.327 68 G C 0.885 175.824 174.900 0.064 0.000 1.293 68 G CA 1.761 46.873 45.100 0.020 0.000 1.011 68 G HN 2.327 nan 8.290 nan 0.000 0.673 69 T N -2.806 111.682 114.554 -0.110 0.000 3.016 69 T HA 0.397 4.748 4.350 0.001 0.000 0.271 69 T C 0.110 174.723 174.700 -0.145 0.000 0.968 69 T CA 0.939 63.052 62.100 0.021 0.000 0.891 69 T CB 0.919 69.819 68.868 0.054 0.000 1.149 69 T HN 0.536 nan 8.240 nan 0.000 0.524 70 D N 0.722 120.828 120.400 -0.490 0.000 2.349 70 D HA 0.508 5.149 4.640 0.001 0.000 0.232 70 D C -1.479 174.416 176.300 -0.676 0.000 1.071 70 D CA -0.363 53.421 54.000 -0.361 0.000 0.832 70 D CB 0.935 41.620 40.800 -0.192 0.000 1.086 70 D HN 0.157 nan 8.370 nan 0.000 0.504 71 F N 0.786 120.821 119.950 0.140 0.000 2.551 71 F HA 0.390 4.917 4.527 0.000 0.000 0.316 71 F C 0.454 176.459 175.800 0.342 0.000 1.089 71 F CA -0.647 57.486 58.000 0.221 0.000 0.915 71 F CB 2.451 41.566 39.000 0.191 0.000 1.186 71 F HN -0.065 nan 8.300 nan 0.000 0.456 72 T N 3.551 118.394 114.554 0.480 0.000 2.881 72 T HA 0.498 4.848 4.350 0.001 0.000 0.290 72 T C -1.525 173.216 174.700 0.068 0.000 1.000 72 T CA -0.478 61.786 62.100 0.272 0.000 0.978 72 T CB 1.678 70.606 68.868 0.099 0.000 0.997 72 T HN 0.438 nan 8.240 nan 0.000 0.443 73 L N 3.416 124.387 121.223 -0.420 0.000 2.295 73 L HA 0.703 5.044 4.340 0.001 0.000 0.285 73 L C -0.593 175.997 176.870 -0.467 0.000 1.035 73 L CA -0.025 54.285 54.840 -0.883 0.000 0.806 73 L CB 0.614 41.504 42.059 -1.948 0.000 1.214 73 L HN 0.503 nan 8.230 nan 0.000 0.426 74 K N 5.723 125.933 120.400 -0.318 0.000 2.422 74 K HA 0.642 4.963 4.320 0.001 0.000 0.251 74 K C -1.429 174.986 176.600 -0.309 0.000 0.933 74 K CA -0.587 55.545 56.287 -0.258 0.000 0.798 74 K CB 2.216 34.616 32.500 -0.166 0.000 1.238 74 K HN 0.572 nan 8.250 nan 0.000 0.428 75 I N 2.363 122.710 120.570 -0.372 0.000 2.411 75 I HA 0.063 4.234 4.170 0.001 0.000 0.284 75 I C 1.190 177.103 176.117 -0.339 0.000 1.012 75 I CA -0.405 60.571 61.300 -0.540 0.000 1.119 75 I CB 1.900 39.508 38.000 -0.653 0.000 1.261 75 I HN 0.742 nan 8.210 nan 0.000 0.448 76 S N 5.409 120.938 115.700 -0.285 0.000 2.402 76 S HA 0.052 4.523 4.470 0.001 0.000 0.229 76 S C 0.923 175.425 174.600 -0.163 0.000 1.021 76 S CA 0.577 58.668 58.200 -0.182 0.000 0.974 76 S CB 0.019 63.136 63.200 -0.137 0.000 0.800 76 S HN 0.670 nan 8.310 nan 0.000 0.484 77 R N 0.656 121.038 120.500 -0.196 0.000 2.539 77 R HA 0.528 4.869 4.340 0.001 0.000 0.295 77 R C -1.563 174.632 176.300 -0.175 0.000 1.138 77 R CA -0.364 55.647 56.100 -0.147 0.000 0.936 77 R CB 2.077 32.314 30.300 -0.104 0.000 1.182 77 R HN 0.069 nan 8.270 nan 0.000 0.459 78 V N 2.998 122.823 119.914 -0.150 0.000 3.051 78 V HA 0.174 4.295 4.120 0.001 0.000 0.306 78 V C 0.334 176.391 176.094 -0.062 0.000 1.083 78 V CA 0.303 62.528 62.300 -0.125 0.000 1.104 78 V CB 1.232 33.001 31.823 -0.090 0.000 1.027 78 V HN 0.834 nan 8.190 nan 0.000 0.483 79 E N 1.724 121.914 120.200 -0.018 0.000 2.388 79 E HA 0.562 4.913 4.350 0.001 0.000 0.280 79 E C 0.407 177.027 176.600 0.033 0.000 1.019 79 E CA -0.312 56.091 56.400 0.005 0.000 0.806 79 E CB 1.414 31.116 29.700 0.003 0.000 1.246 79 E HN 0.587 nan 8.360 nan 0.000 0.443 80 A N 2.245 125.073 122.820 0.013 0.000 1.913 80 A HA -0.443 3.878 4.320 0.001 0.000 0.236 80 A C 1.949 179.552 177.584 0.032 0.000 1.760 80 A CA 3.062 55.104 52.037 0.009 0.000 0.740 80 A CB -1.537 17.460 19.000 -0.005 0.000 0.847 80 A HN 0.875 nan 8.150 nan 0.000 0.508 81 E N -1.104 119.125 120.200 0.049 0.000 2.265 81 E HA -0.205 4.146 4.350 0.001 0.000 0.196 81 E C 0.867 177.532 176.600 0.108 0.000 0.996 81 E CA 1.169 57.608 56.400 0.064 0.000 0.832 81 E CB -0.463 29.279 29.700 0.069 0.000 0.756 81 E HN 0.630 nan 8.360 nan 0.000 0.491 82 D N 1.506 122.004 120.400 0.163 0.000 2.269 82 D HA -0.003 4.637 4.640 0.001 0.000 0.208 82 D C 0.917 177.374 176.300 0.263 0.000 0.963 82 D CA 0.302 54.472 54.000 0.284 0.000 0.864 82 D CB -0.340 40.645 40.800 0.308 0.000 0.936 82 D HN 0.284 nan 8.370 nan 0.000 0.505 83 L N -0.469 120.845 121.223 0.152 0.000 2.525 83 L HA 0.442 4.783 4.340 0.001 0.000 0.278 83 L C 0.618 177.542 176.870 0.089 0.000 1.218 83 L CA 0.504 55.423 54.840 0.132 0.000 0.878 83 L CB 0.268 42.364 42.059 0.062 0.000 1.127 83 L HN 0.099 nan 8.230 nan 0.000 0.492 84 G N 2.892 111.755 108.800 0.105 0.000 2.350 84 G HA2 0.223 4.184 3.960 0.001 0.000 0.276 84 G HA3 0.223 4.184 3.960 0.001 0.000 0.276 84 G C -1.397 173.531 174.900 0.046 0.000 1.313 84 G CA -0.609 44.503 45.100 0.020 0.000 0.903 84 G HN 0.790 nan 8.290 nan 0.000 0.490 85 I N 0.950 121.514 120.570 -0.010 0.000 2.354 85 I HA 0.466 4.637 4.170 0.001 0.000 0.292 85 I C -0.735 175.398 176.117 0.027 0.000 0.989 85 I CA -0.639 60.726 61.300 0.109 0.000 1.188 85 I CB 1.267 39.370 38.000 0.172 0.000 1.342 85 I HN 0.395 nan 8.210 nan 0.000 0.457 86 Y N 6.433 126.876 120.300 0.240 0.000 2.419 86 Y HA 0.677 5.228 4.550 0.001 0.000 0.328 86 Y C -0.186 175.966 175.900 0.419 0.000 1.162 86 Y CA -0.618 57.612 58.100 0.217 0.000 1.174 86 Y CB 1.615 40.174 38.460 0.165 0.000 1.228 86 Y HN 0.441 nan 8.280 nan 0.000 0.473 87 F N -0.683 119.572 119.950 0.509 0.000 2.725 87 F HA 0.611 5.138 4.527 0.001 0.000 0.309 87 F C -1.214 174.822 175.800 0.393 0.000 1.132 87 F CA -2.012 56.243 58.000 0.426 0.000 0.957 87 F CB -0.016 39.139 39.000 0.259 0.000 1.286 87 F HN 0.614 nan 8.300 nan 0.000 0.440 88 c N 0.268 119.072 118.600 0.338 0.000 2.335 88 c HA 0.850 5.421 4.570 0.001 0.000 0.363 88 c C -1.125 173.076 174.090 0.184 0.000 1.198 88 c CA -0.523 55.698 56.329 -0.181 0.000 2.279 88 c CB 1.537 43.590 42.510 -0.762 0.000 2.334 88 c HN 1.070 nan 8.230 nan 0.000 0.559 89 W N 3.513 124.660 121.300 -0.255 0.000 2.968 89 W HA 0.522 5.184 4.660 0.003 0.000 0.337 89 W C -1.365 174.924 176.519 -0.383 0.000 1.060 89 W CA -0.899 56.248 57.345 -0.330 0.000 1.240 89 W CB 1.235 30.544 29.460 -0.252 0.000 1.370 89 W HN 0.981 nan 8.180 nan 0.000 0.459 90 Q N 3.211 123.015 119.800 0.007 0.000 2.271 90 Q HA 0.729 5.070 4.340 0.001 0.000 0.258 90 Q C 0.180 176.091 176.000 -0.148 0.000 0.936 90 Q CA -0.326 55.388 55.803 -0.149 0.000 0.909 90 Q CB 2.027 30.693 28.738 -0.120 0.000 1.253 90 Q HN 0.581 nan 8.270 nan 0.000 0.440 91 G N 1.378 110.027 108.800 -0.251 0.000 3.519 91 G HA2 0.069 4.030 3.960 0.001 0.000 0.269 91 G HA3 0.069 4.030 3.960 0.001 0.000 0.269 91 G C 0.501 175.231 174.900 -0.284 0.000 1.028 91 G CA -0.081 44.838 45.100 -0.301 0.000 0.809 91 G HN 0.591 nan 8.290 nan 0.000 0.521 92 S N 0.204 115.792 115.700 -0.187 0.000 2.383 92 S HA 0.038 4.509 4.470 0.001 0.000 0.227 92 S C 0.580 174.874 174.600 -0.511 0.000 1.026 92 S CA 0.681 58.706 58.200 -0.291 0.000 0.981 92 S CB -0.068 62.927 63.200 -0.342 0.000 0.818 92 S HN 0.628 nan 8.310 nan 0.000 0.472 93 H N -1.818 117.264 119.070 0.020 0.000 2.679 93 H HA 0.463 5.020 4.556 0.001 0.000 0.367 93 H C -1.132 174.242 175.328 0.076 0.000 1.162 93 H CA -0.895 55.191 56.048 0.064 0.000 1.181 93 H CB 1.017 30.820 29.762 0.068 0.000 1.693 93 H HN 0.142 nan 8.280 nan 0.000 0.538 94 F N 4.718 124.741 119.950 0.121 0.000 2.424 94 F HA 0.328 4.856 4.527 0.001 0.000 0.356 94 F C -2.051 173.794 175.800 0.075 0.000 1.110 94 F CA -1.597 56.443 58.000 0.067 0.000 1.161 94 F CB 0.722 39.748 39.000 0.044 0.000 1.115 94 F HN 0.385 nan 8.300 nan 0.000 0.507 95 P HA 0.224 nan 4.420 nan 0.000 0.287 95 P C -1.574 175.611 177.300 -0.191 0.000 1.270 95 P CA -0.665 62.104 63.100 -0.552 0.000 0.844 95 P CB 1.304 32.696 31.700 -0.514 0.000 1.068 96 Q N 0.495 120.198 119.800 -0.161 0.000 2.395 96 Q HA 0.316 4.657 4.340 0.001 0.000 0.271 96 Q C 0.223 176.188 176.000 -0.058 0.000 1.026 96 Q CA 0.526 56.307 55.803 -0.037 0.000 0.900 96 Q CB 0.303 29.106 28.738 0.109 0.000 1.266 96 Q HN 0.553 nan 8.270 nan 0.000 0.430 97 T N -1.257 113.246 114.554 -0.084 0.000 2.909 97 T HA 0.678 5.029 4.350 0.001 0.000 0.299 97 T C -0.902 173.680 174.700 -0.197 0.000 1.073 97 T CA -0.796 61.265 62.100 -0.065 0.000 0.999 97 T CB 0.748 69.629 68.868 0.022 0.000 1.098 97 T HN 0.274 nan 8.240 nan 0.000 0.477 98 F N 0.481 120.372 119.950 -0.098 0.000 2.470 98 F HA 0.731 5.259 4.527 0.002 0.000 0.329 98 F C 1.196 176.982 175.800 -0.023 0.000 1.072 98 F CA -0.667 57.276 58.000 -0.095 0.000 0.989 98 F CB 1.347 40.164 39.000 -0.304 0.000 1.193 98 F HN 0.996 nan 8.300 nan 0.000 0.481 99 G N -0.060 108.886 108.800 0.244 0.000 2.562 99 G HA2 0.405 4.365 3.960 0.001 0.000 0.275 99 G HA3 0.405 4.365 3.960 0.001 0.000 0.275 99 G C 0.933 175.932 174.900 0.164 0.000 1.196 99 G CA -0.290 44.927 45.100 0.194 0.000 0.908 99 G HN 0.908 nan 8.290 nan 0.000 0.524 100 G N -0.972 107.908 108.800 0.134 0.000 2.432 100 G HA2 0.420 4.381 3.960 0.001 0.000 0.219 100 G HA3 0.420 4.381 3.960 0.001 0.000 0.219 100 G C 1.010 175.974 174.900 0.107 0.000 1.135 100 G CA 1.090 46.240 45.100 0.083 0.000 0.767 100 G HN 2.038 nan 8.290 nan 0.000 0.550 101 G N -2.627 106.308 108.800 0.225 0.000 2.587 101 G HA2 0.275 4.235 3.960 0.001 0.000 0.686 101 G HA3 0.275 4.235 3.960 0.001 0.000 0.686 101 G C -0.725 174.335 174.900 0.267 0.000 1.236 101 G CA -0.317 44.964 45.100 0.302 0.000 0.820 101 G HN 0.648 nan 8.290 nan 0.000 0.645 102 T N 1.314 116.059 114.554 0.318 0.000 2.965 102 T HA 0.464 4.815 4.350 0.001 0.000 0.306 102 T C 0.093 174.960 174.700 0.278 0.000 0.991 102 T CA -0.616 61.639 62.100 0.258 0.000 1.001 102 T CB 1.475 70.488 68.868 0.241 0.000 0.984 102 T HN 0.714 nan 8.240 nan 0.000 0.446 103 K N 3.567 124.091 120.400 0.205 0.000 2.349 103 K HA 0.381 4.702 4.320 0.001 0.000 0.289 103 K C -0.525 176.199 176.600 0.207 0.000 1.064 103 K CA -0.689 55.718 56.287 0.200 0.000 0.947 103 K CB 0.334 32.924 32.500 0.150 0.000 1.007 103 K HN 0.363 nan 8.250 nan 0.000 0.478 104 L N 4.749 126.129 121.223 0.260 0.000 2.255 104 L HA 0.279 4.619 4.340 0.001 0.000 0.289 104 L C -0.604 176.380 176.870 0.190 0.000 1.046 104 L CA 0.155 55.133 54.840 0.230 0.000 0.816 104 L CB 1.116 43.373 42.059 0.330 0.000 1.197 104 L HN 0.676 nan 8.230 nan 0.000 0.427 105 E N 5.344 125.645 120.200 0.168 0.000 2.175 105 E HA 0.317 4.668 4.350 0.001 0.000 0.278 105 E C -1.131 175.558 176.600 0.148 0.000 0.969 105 E CA -0.836 55.676 56.400 0.187 0.000 0.796 105 E CB 1.058 30.912 29.700 0.255 0.000 1.104 105 E HN 0.544 nan 8.360 nan 0.000 0.395 106 I N 4.706 125.342 120.570 0.110 0.000 2.304 106 I HA 0.199 4.369 4.170 0.001 0.000 0.291 106 I C 0.549 176.679 176.117 0.021 0.000 1.018 106 I CA -0.511 60.820 61.300 0.052 0.000 1.260 106 I CB 0.845 38.851 38.000 0.011 0.000 1.390 106 I HN 0.502 nan 8.210 nan 0.000 0.475 107 K N 6.416 126.843 120.400 0.045 0.000 2.380 107 K HA 0.283 4.604 4.320 0.001 0.000 0.267 107 K C 0.038 176.520 176.600 -0.197 0.000 0.990 107 K CA -0.059 56.238 56.287 0.016 0.000 0.946 107 K CB 0.669 33.224 32.500 0.092 0.000 0.937 107 K HN 0.619 nan 8.250 nan 0.000 0.491 108 R N -0.548 119.691 120.500 -0.433 0.000 2.733 108 R HA 0.524 4.865 4.340 0.001 0.000 0.272 108 R C -1.544 174.587 176.300 -0.281 0.000 1.029 108 R CA -0.893 54.977 56.100 -0.383 0.000 0.888 108 R CB 0.463 30.471 30.300 -0.487 0.000 1.251 108 R HN 0.522 nan 8.270 nan 0.000 0.464 109 A N 0.917 123.669 122.820 -0.115 0.000 2.507 109 A HA 0.227 4.548 4.320 0.001 0.000 0.235 109 A C -0.522 177.133 177.584 0.118 0.000 1.070 109 A CA 0.079 52.127 52.037 0.018 0.000 0.768 109 A CB -0.238 18.774 19.000 0.019 0.000 1.011 109 A HN 0.660 nan 8.150 nan 0.000 0.502 110 D N 0.297 120.829 120.400 0.220 0.000 2.423 110 D HA 0.435 5.075 4.640 0.001 0.000 0.238 110 D C 0.069 176.529 176.300 0.267 0.000 1.142 110 D CA 1.392 55.590 54.000 0.331 0.000 0.884 110 D CB 0.928 41.879 40.800 0.252 0.000 1.199 110 D HN 0.755 nan 8.370 nan 0.000 0.438 111 A N 0.870 123.892 122.820 0.338 0.000 2.402 111 A HA 0.627 4.948 4.320 0.001 0.000 0.291 111 A C -0.341 177.367 177.584 0.206 0.000 1.051 111 A CA -0.720 51.457 52.037 0.233 0.000 0.716 111 A CB 1.306 20.424 19.000 0.197 0.000 1.223 111 A HN 0.553 nan 8.150 nan 0.000 0.425 112 A N 4.300 127.203 122.820 0.139 0.000 2.462 112 A HA 0.655 4.976 4.320 0.001 0.000 0.243 112 A C -2.102 175.491 177.584 0.015 0.000 1.076 112 A CA -1.074 50.995 52.037 0.053 0.000 0.773 112 A CB -0.362 18.681 19.000 0.073 0.000 1.010 112 A HN 0.607 nan 8.150 nan 0.000 0.493 113 P HA 0.134 nan 4.420 nan 0.000 0.271 113 P C -0.439 176.889 177.300 0.047 0.000 1.216 113 P CA 0.130 63.248 63.100 0.030 0.000 0.776 113 P CB 0.574 32.150 31.700 -0.207 0.000 0.881 114 T N 2.495 117.111 114.554 0.104 0.000 2.728 114 T HA 0.283 4.633 4.350 0.001 0.000 0.296 114 T C 0.175 174.932 174.700 0.095 0.000 0.940 114 T CA -0.255 61.894 62.100 0.082 0.000 1.013 114 T CB 0.208 69.129 68.868 0.088 0.000 0.912 114 T HN 0.098 nan 8.240 nan 0.000 0.484 115 V N 3.652 123.598 119.914 0.054 0.000 2.427 115 V HA 0.585 4.705 4.120 0.001 0.000 0.286 115 V C 0.125 176.244 176.094 0.043 0.000 1.034 115 V CA -0.648 61.681 62.300 0.048 0.000 0.893 115 V CB 1.755 33.565 31.823 -0.022 0.000 0.982 115 V HN 0.895 nan 8.190 nan 0.000 0.452 116 S N 4.715 120.466 115.700 0.086 0.000 2.557 116 S HA 0.668 5.139 4.470 0.001 0.000 0.291 116 S C -0.687 173.851 174.600 -0.105 0.000 1.116 116 S CA -0.377 57.813 58.200 -0.018 0.000 0.992 116 S CB 1.795 65.077 63.200 0.137 0.000 1.028 116 S HN 0.687 nan 8.310 nan 0.000 0.484 117 I N 2.934 123.332 120.570 -0.286 0.000 2.441 117 I HA 0.650 4.821 4.170 0.001 0.000 0.295 117 I C -1.848 174.010 176.117 -0.432 0.000 0.994 117 I CA -0.997 60.221 61.300 -0.137 0.000 1.144 117 I CB 0.839 38.887 38.000 0.080 0.000 1.314 117 I HN 0.532 nan 8.210 nan 0.000 0.445 118 F N 7.200 127.156 119.950 0.010 0.000 2.507 118 F HA 0.552 5.080 4.527 0.001 0.000 0.328 118 F C -2.311 173.357 175.800 -0.220 0.000 1.136 118 F CA -2.214 55.715 58.000 -0.118 0.000 0.930 118 F CB 1.278 40.211 39.000 -0.111 0.000 1.166 118 F HN 0.254 nan 8.300 nan 0.000 0.436 119 P HA 0.208 nan 4.420 nan 0.000 0.274 119 P C -2.541 174.598 177.300 -0.268 0.000 1.246 119 P CA -1.136 61.610 63.100 -0.590 0.000 0.795 119 P CB 0.171 31.319 31.700 -0.919 0.000 1.006 120 P HA 0.000 nan 4.420 nan 0.000 0.267 120 P C -0.220 176.968 177.300 -0.187 0.000 1.200 120 P CA 0.272 63.187 63.100 -0.308 0.000 0.772 120 P CB 0.120 31.498 31.700 -0.537 0.000 0.855 121 S N 0.697 116.314 115.700 -0.138 0.000 2.565 121 S HA 0.100 4.571 4.470 0.001 0.000 0.276 121 S C 1.606 176.159 174.600 -0.078 0.000 1.326 121 S CA 0.067 58.213 58.200 -0.089 0.000 1.045 121 S CB 0.921 64.077 63.200 -0.074 0.000 0.918 121 S HN 0.452 nan 8.310 nan 0.000 0.505 122 S N 1.886 117.556 115.700 -0.050 0.000 2.368 122 S HA -0.242 4.228 4.470 0.001 0.000 0.226 122 S C 1.841 176.420 174.600 -0.035 0.000 1.044 122 S CA 1.896 60.076 58.200 -0.033 0.000 1.062 122 S CB -0.960 62.229 63.200 -0.019 0.000 0.931 122 S HN 0.892 nan 8.310 nan 0.000 0.440 123 E N 0.701 120.879 120.200 -0.036 0.000 2.331 123 E HA -0.247 4.104 4.350 0.001 0.000 0.199 123 E C 2.000 178.575 176.600 -0.043 0.000 1.008 123 E CA 1.279 57.659 56.400 -0.034 0.000 0.843 123 E CB -0.497 29.184 29.700 -0.032 0.000 0.761 123 E HN 0.853 nan 8.360 nan 0.000 0.507 124 Q N 0.682 120.446 119.800 -0.060 0.000 2.376 124 Q HA 0.071 4.412 4.340 0.001 0.000 0.206 124 Q C 2.042 178.001 176.000 -0.069 0.000 0.921 124 Q CA -0.013 55.747 55.803 -0.071 0.000 0.911 124 Q CB 0.211 28.889 28.738 -0.100 0.000 1.032 124 Q HN 0.279 nan 8.270 nan 0.000 0.510 125 L N 1.101 122.286 121.223 -0.063 0.000 2.610 125 L HA -0.000 4.340 4.340 0.001 0.000 0.232 125 L C 2.151 179.012 176.870 -0.013 0.000 1.149 125 L CA 1.149 55.966 54.840 -0.038 0.000 0.872 125 L CB -0.114 41.936 42.059 -0.015 0.000 0.992 125 L HN 0.359 nan 8.230 nan 0.000 0.447 126 T N -4.802 109.740 114.554 -0.019 0.000 3.051 126 T HA -0.043 4.308 4.350 0.001 0.000 0.255 126 T C 1.791 176.483 174.700 -0.013 0.000 1.085 126 T CA 0.677 62.770 62.100 -0.011 0.000 1.109 126 T CB 0.017 68.878 68.868 -0.012 0.000 0.921 126 T HN 0.303 nan 8.240 nan 0.000 0.488 127 S N 0.266 115.954 115.700 -0.021 0.000 2.575 127 S HA 0.449 4.920 4.470 0.001 0.000 0.215 127 S C 1.830 176.420 174.600 -0.018 0.000 0.966 127 S CA 0.312 58.499 58.200 -0.020 0.000 0.911 127 S CB -0.582 62.601 63.200 -0.028 0.000 0.780 127 S HN 1.280 nan 8.310 nan 0.000 0.514 128 G N -0.098 108.694 108.800 -0.014 0.000 2.136 128 G HA2 -0.025 3.936 3.960 0.001 0.000 0.242 128 G HA3 -0.025 3.936 3.960 0.001 0.000 0.242 128 G C 0.254 175.146 174.900 -0.013 0.000 0.989 128 G CA -0.209 44.887 45.100 -0.006 0.000 0.682 128 G HN 1.192 nan 8.290 nan 0.000 0.522 129 G N -1.198 107.582 108.800 -0.034 0.000 2.533 129 G HA2 0.945 4.906 3.960 0.001 0.000 0.304 129 G HA3 0.945 4.906 3.960 0.001 0.000 0.304 129 G C -0.555 174.283 174.900 -0.102 0.000 1.263 129 G CA -0.044 45.024 45.100 -0.054 0.000 0.964 129 G HN 1.656 nan 8.290 nan 0.000 0.479 130 A N 0.435 123.170 122.820 -0.141 0.000 2.408 130 A HA 0.789 5.110 4.320 0.001 0.000 0.295 130 A C -0.483 176.933 177.584 -0.280 0.000 1.040 130 A CA -0.497 51.364 52.037 -0.292 0.000 0.707 130 A CB 1.713 20.447 19.000 -0.443 0.000 1.235 130 A HN 0.794 nan 8.150 nan 0.000 0.418 131 S N 0.841 116.365 115.700 -0.294 0.000 2.519 131 S HA 0.556 5.027 4.470 0.001 0.000 0.309 131 S C -0.593 173.861 174.600 -0.243 0.000 1.100 131 S CA -0.427 57.627 58.200 -0.243 0.000 1.059 131 S CB 1.528 64.621 63.200 -0.178 0.000 1.008 131 S HN 0.719 nan 8.310 nan 0.000 0.478 132 V N 4.313 124.089 119.914 -0.230 0.000 2.294 132 V HA 0.355 4.475 4.120 0.001 0.000 0.272 132 V C -0.060 176.057 176.094 0.037 0.000 1.027 132 V CA -0.663 61.598 62.300 -0.065 0.000 0.823 132 V CB 0.928 32.753 31.823 0.002 0.000 1.030 132 V HN 0.646 nan 8.190 nan 0.000 0.457 133 V N 3.913 123.878 119.914 0.085 0.000 2.546 133 V HA 0.370 4.490 4.120 0.001 0.000 0.284 133 V C 0.153 176.337 176.094 0.151 0.000 1.050 133 V CA -0.268 62.046 62.300 0.023 0.000 0.981 133 V CB 1.583 33.247 31.823 -0.265 0.000 0.990 133 V HN 0.980 nan 8.190 nan 0.000 0.474 134 c N 6.644 125.279 118.600 0.058 0.000 2.446 134 c HA 0.703 5.274 4.570 0.001 0.000 0.329 134 c C -0.849 173.183 174.090 -0.098 0.000 1.166 134 c CA -0.776 55.559 56.329 0.012 0.000 1.341 134 c CB -0.193 42.305 42.510 -0.020 0.000 1.970 134 c HN 0.664 nan 8.230 nan 0.000 0.452 135 F N 5.514 125.595 119.950 0.218 0.000 2.422 135 F HA 0.740 5.268 4.527 0.001 0.000 0.333 135 F C -0.024 175.841 175.800 0.108 0.000 1.095 135 F CA -1.064 57.032 58.000 0.159 0.000 1.038 135 F CB 1.405 40.523 39.000 0.197 0.000 1.156 135 F HN 0.298 nan 8.300 nan 0.000 0.483 136 L N 4.266 125.682 121.223 0.323 0.000 2.454 136 L HA 0.410 4.751 4.340 0.001 0.000 0.258 136 L C -0.683 176.412 176.870 0.375 0.000 1.025 136 L CA -0.373 54.594 54.840 0.212 0.000 0.901 136 L CB 0.499 42.583 42.059 0.042 0.000 1.210 136 L HN 0.428 nan 8.230 nan 0.000 0.457 137 N N 1.353 120.235 118.700 0.304 0.000 2.472 137 N HA 0.348 5.089 4.740 0.001 0.000 0.289 137 N C -0.147 175.510 175.510 0.245 0.000 1.156 137 N CA -0.840 52.365 53.050 0.258 0.000 0.940 137 N CB 0.904 39.463 38.487 0.120 0.000 1.200 137 N HN 0.373 nan 8.380 nan 0.000 0.511 138 N N -0.369 118.397 118.700 0.109 0.000 2.669 138 N HA -0.216 4.525 4.740 0.001 0.000 0.266 138 N C -1.171 174.414 175.510 0.125 0.000 1.024 138 N CA 0.696 53.770 53.050 0.040 0.000 0.766 138 N CB -1.498 37.013 38.487 0.039 0.000 0.898 138 N HN 0.454 nan 8.380 nan 0.000 0.548 139 F N -1.882 118.130 119.950 0.105 0.000 2.613 139 F HA 0.879 5.407 4.527 0.001 0.000 0.342 139 F C -0.179 175.798 175.800 0.295 0.000 1.066 139 F CA -1.497 56.531 58.000 0.046 0.000 1.002 139 F CB 1.296 40.147 39.000 -0.250 0.000 1.319 139 F HN 0.041 nan 8.300 nan 0.000 0.495 140 Y N 0.138 120.694 120.300 0.426 0.000 2.452 140 Y HA 0.397 4.947 4.550 0.001 0.000 0.323 140 Y C -3.093 173.121 175.900 0.523 0.000 1.244 140 Y CA -2.098 56.274 58.100 0.453 0.000 1.158 140 Y CB 1.663 40.284 38.460 0.268 0.000 1.332 140 Y HN 0.423 nan 8.280 nan 0.000 0.456 141 P HA 0.063 nan 4.420 nan 0.000 0.273 141 P C -0.060 177.130 177.300 -0.184 0.000 1.258 141 P CA 0.322 62.964 63.100 -0.764 0.000 0.802 141 P CB 0.644 32.077 31.700 -0.444 0.000 1.040 142 K N -0.580 119.533 120.400 -0.479 0.000 2.217 142 K HA -0.018 4.303 4.320 0.001 0.000 0.202 142 K C -0.151 176.439 176.600 -0.017 0.000 1.051 142 K CA 0.960 56.954 56.287 -0.489 0.000 0.952 142 K CB -0.574 31.190 32.500 -1.227 0.000 0.736 142 K HN 0.227 nan 8.250 nan 0.000 0.453 143 D N 1.533 121.879 120.400 -0.089 0.000 2.434 143 D HA 0.209 4.849 4.640 0.001 0.000 0.252 143 D C -0.627 175.702 176.300 0.048 0.000 1.185 143 D CA 0.566 54.535 54.000 -0.052 0.000 0.886 143 D CB 0.566 41.296 40.800 -0.116 0.000 1.148 143 D HN 0.313 nan 8.370 nan 0.000 0.483 144 I N 2.108 122.711 120.570 0.055 0.000 3.004 144 I HA 0.405 4.576 4.170 0.001 0.000 0.305 144 I C -1.758 174.379 176.117 0.033 0.000 1.312 144 I CA -0.837 60.474 61.300 0.019 0.000 0.992 144 I CB 2.142 40.022 38.000 -0.200 0.000 1.282 144 I HN 0.190 nan 8.210 nan 0.000 0.449 145 N N 3.892 122.594 118.700 0.003 0.000 2.397 145 N HA 0.547 5.287 4.740 0.001 0.000 0.291 145 N C -2.087 173.423 175.510 -0.001 0.000 1.065 145 N CA -0.399 52.672 53.050 0.034 0.000 0.884 145 N CB 2.379 40.876 38.487 0.017 0.000 1.551 145 N HN 0.426 nan 8.380 nan 0.000 0.487 146 V N 3.158 123.089 119.914 0.028 0.000 2.547 146 V HA 0.643 4.763 4.120 0.001 0.000 0.299 146 V C -0.856 175.224 176.094 -0.023 0.000 1.040 146 V CA -0.445 61.827 62.300 -0.046 0.000 0.913 146 V CB 1.423 33.212 31.823 -0.057 0.000 0.992 146 V HN 0.717 nan 8.190 nan 0.000 0.449 147 K N 5.155 125.490 120.400 -0.108 0.000 2.468 147 K HA 0.422 4.743 4.320 0.001 0.000 0.252 147 K C -2.000 174.529 176.600 -0.118 0.000 0.932 147 K CA -0.634 55.634 56.287 -0.033 0.000 0.794 147 K CB 1.704 34.190 32.500 -0.023 0.000 1.241 147 K HN 0.707 nan 8.250 nan 0.000 0.428 148 W N 2.723 124.018 121.300 -0.007 0.000 2.570 148 W HA 0.463 5.124 4.660 0.001 0.000 0.337 148 W C -0.356 176.139 176.519 -0.041 0.000 1.067 148 W CA -0.483 56.855 57.345 -0.010 0.000 1.229 148 W CB 1.666 31.133 29.460 0.010 0.000 1.355 148 W HN 0.284 nan 8.180 nan 0.000 0.555 149 K N 3.403 123.918 120.400 0.192 0.000 2.535 149 K HA 0.512 4.833 4.320 0.001 0.000 0.250 149 K C -1.253 175.311 176.600 -0.060 0.000 0.948 149 K CA -0.752 55.553 56.287 0.030 0.000 0.796 149 K CB 2.103 34.584 32.500 -0.032 0.000 1.216 149 K HN 0.341 nan 8.250 nan 0.000 0.432 150 I N 3.039 123.493 120.570 -0.194 0.000 2.355 150 I HA 0.118 4.289 4.170 0.001 0.000 0.288 150 I C -0.345 175.532 176.117 -0.401 0.000 0.999 150 I CA -0.331 60.692 61.300 -0.462 0.000 1.163 150 I CB 1.407 39.040 38.000 -0.611 0.000 1.316 150 I HN 0.694 nan 8.210 nan 0.000 0.454 151 D N 5.333 125.517 120.400 -0.360 0.000 2.882 151 D HA -0.211 4.430 4.640 0.001 0.000 0.229 151 D C 1.139 177.346 176.300 -0.156 0.000 1.167 151 D CA 1.667 55.535 54.000 -0.221 0.000 0.759 151 D CB -0.856 39.835 40.800 -0.182 0.000 1.088 151 D HN 1.141 nan 8.370 nan 0.000 0.425 152 G N -1.657 107.056 108.800 -0.146 0.000 2.217 152 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 152 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 152 G C 0.348 175.197 174.900 -0.085 0.000 0.990 152 G CA 0.388 45.429 45.100 -0.098 0.000 0.627 152 G HN 0.541 nan 8.290 nan 0.000 0.522 153 S N 0.904 116.538 115.700 -0.109 0.000 2.457 153 S HA 0.496 4.967 4.470 0.001 0.000 0.289 153 S C 0.121 174.683 174.600 -0.064 0.000 1.163 153 S CA -0.497 57.653 58.200 -0.084 0.000 1.078 153 S CB 1.979 65.119 63.200 -0.100 0.000 0.987 153 S HN 0.460 nan 8.310 nan 0.000 0.482 154 E N 1.506 121.689 120.200 -0.028 0.000 2.452 154 E HA 0.050 4.401 4.350 0.001 0.000 0.261 154 E C -0.003 176.605 176.600 0.013 0.000 0.987 154 E CA 0.069 56.474 56.400 0.008 0.000 0.926 154 E CB 0.430 30.139 29.700 0.014 0.000 0.934 154 E HN 0.313 nan 8.360 nan 0.000 0.452 155 R N 2.932 123.467 120.500 0.059 0.000 2.476 155 R HA 0.144 4.484 4.340 0.001 0.000 0.305 155 R C -0.223 176.118 176.300 0.068 0.000 0.965 155 R CA -0.078 56.046 56.100 0.040 0.000 0.867 155 R CB 0.925 31.234 30.300 0.016 0.000 1.176 155 R HN 0.597 nan 8.270 nan 0.000 0.447 156 Q N 1.980 121.803 119.800 0.037 0.000 2.511 156 Q HA 0.227 4.567 4.340 0.001 0.000 0.236 156 Q C -0.270 175.734 176.000 0.007 0.000 0.893 156 Q CA -0.041 55.788 55.803 0.043 0.000 0.947 156 Q CB 0.334 29.100 28.738 0.046 0.000 1.110 156 Q HN 0.647 nan 8.270 nan 0.000 0.591 157 N N 0.834 119.533 118.700 -0.002 0.000 2.293 157 N HA -0.002 4.739 4.740 0.001 0.000 0.253 157 N C 0.572 176.056 175.510 -0.043 0.000 1.248 157 N CA 0.648 53.690 53.050 -0.012 0.000 0.845 157 N CB 0.268 38.751 38.487 -0.006 0.000 1.073 157 N HN 0.465 nan 8.380 nan 0.000 0.464 158 G N 0.569 109.341 108.800 -0.046 0.000 2.148 158 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 158 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 158 G C -0.023 174.798 174.900 -0.131 0.000 0.981 158 G CA -0.096 44.956 45.100 -0.081 0.000 0.670 158 G HN 0.458 nan 8.290 nan 0.000 0.528 159 V N 1.255 121.106 119.914 -0.105 0.000 2.439 159 V HA 0.684 4.804 4.120 0.001 0.000 0.282 159 V C 0.557 176.626 176.094 -0.042 0.000 1.039 159 V CA -0.439 61.792 62.300 -0.114 0.000 0.913 159 V CB 1.689 33.492 31.823 -0.032 0.000 0.983 159 V HN 0.292 nan 8.190 nan 0.000 0.460 160 L N 5.462 126.652 121.223 -0.054 0.000 2.381 160 L HA 0.609 4.950 4.340 0.001 0.000 0.274 160 L C -0.536 176.288 176.870 -0.077 0.000 0.988 160 L CA -0.478 54.337 54.840 -0.042 0.000 0.824 160 L CB 2.042 44.071 42.059 -0.049 0.000 1.263 160 L HN 0.600 nan 8.230 nan 0.000 0.410 161 N N 1.311 119.923 118.700 -0.147 0.000 2.362 161 N HA 0.577 5.317 4.740 0.001 0.000 0.299 161 N C -1.154 173.973 175.510 -0.638 0.000 1.170 161 N CA -0.519 52.274 53.050 -0.428 0.000 0.825 161 N CB 2.337 40.458 38.487 -0.611 0.000 1.299 161 N HN 0.399 nan 8.380 nan 0.000 0.502 162 S N 0.246 115.460 115.700 -0.810 0.000 2.546 162 S HA 0.609 5.080 4.470 0.001 0.000 0.272 162 S C -1.930 172.407 174.600 -0.439 0.000 1.140 162 S CA -0.748 57.173 58.200 -0.465 0.000 0.920 162 S CB 0.653 63.782 63.200 -0.119 0.000 1.083 162 S HN 0.430 nan 8.310 nan 0.000 0.476 163 W N 3.171 124.553 121.300 0.137 0.000 2.736 163 W HA 0.376 5.037 4.660 0.001 0.000 0.335 163 W C 0.306 176.904 176.519 0.131 0.000 1.059 163 W CA -0.894 56.547 57.345 0.161 0.000 1.226 163 W CB 1.608 31.169 29.460 0.168 0.000 1.416 163 W HN 0.748 nan 8.180 nan 0.000 0.505 164 T N -1.226 113.528 114.554 0.333 0.000 2.874 164 T HA 0.197 4.548 4.350 0.001 0.000 0.281 164 T C 0.057 174.897 174.700 0.233 0.000 0.994 164 T CA -0.532 61.691 62.100 0.205 0.000 1.015 164 T CB 1.777 70.709 68.868 0.107 0.000 1.028 164 T HN 0.153 nan 8.240 nan 0.000 0.523 165 D N 0.224 120.712 120.400 0.146 0.000 2.414 165 D HA 0.133 4.774 4.640 0.001 0.000 0.251 165 D C 0.368 176.660 176.300 -0.013 0.000 1.252 165 D CA -0.355 53.729 54.000 0.140 0.000 0.999 165 D CB 0.527 41.379 40.800 0.086 0.000 1.093 165 D HN 0.731 nan 8.370 nan 0.000 0.515 166 Q N 0.621 120.336 119.800 -0.140 0.000 2.361 166 Q HA 0.017 4.358 4.340 0.001 0.000 0.276 166 Q C -0.810 175.018 176.000 -0.286 0.000 1.022 166 Q CA -0.059 55.408 55.803 -0.561 0.000 0.898 166 Q CB 0.640 29.098 28.738 -0.466 0.000 1.246 166 Q HN 0.238 nan 8.270 nan 0.000 0.410 167 D N 1.065 121.280 120.400 -0.308 0.000 2.304 167 D HA 0.094 4.735 4.640 0.001 0.000 0.247 167 D C 0.210 176.432 176.300 -0.130 0.000 1.089 167 D CA 0.070 53.968 54.000 -0.171 0.000 0.910 167 D CB 1.143 41.850 40.800 -0.154 0.000 1.199 167 D HN 0.561 nan 8.370 nan 0.000 0.426 168 S N 1.837 117.487 115.700 -0.083 0.000 2.395 168 S HA -0.082 4.389 4.470 0.001 0.000 0.225 168 S C 1.614 176.180 174.600 -0.057 0.000 1.027 168 S CA 0.487 58.652 58.200 -0.058 0.000 0.965 168 S CB 0.004 63.181 63.200 -0.038 0.000 0.812 168 S HN 0.427 nan 8.310 nan 0.000 0.482 169 K N 2.099 122.464 120.400 -0.058 0.000 1.965 169 K HA -0.076 4.244 4.320 0.001 0.000 0.214 169 K C 1.366 177.929 176.600 -0.062 0.000 1.042 169 K CA 1.750 58.006 56.287 -0.051 0.000 0.950 169 K CB -0.981 31.492 32.500 -0.046 0.000 0.733 169 K HN 0.510 nan 8.250 nan 0.000 0.441 170 D N -0.622 119.733 120.400 -0.075 0.000 2.342 170 D HA 0.075 4.716 4.640 0.001 0.000 0.221 170 D C -0.361 175.864 176.300 -0.125 0.000 1.101 170 D CA -0.062 53.888 54.000 -0.083 0.000 0.837 170 D CB 0.229 40.992 40.800 -0.062 0.000 0.938 170 D HN -0.027 nan 8.370 nan 0.000 0.508 171 S N -0.736 114.874 115.700 -0.151 0.000 3.533 171 S HA -0.207 4.264 4.470 0.001 0.000 0.347 171 S C 0.657 175.102 174.600 -0.258 0.000 1.101 171 S CA 1.109 59.181 58.200 -0.213 0.000 1.009 171 S CB -2.467 60.609 63.200 -0.206 0.000 0.916 171 S HN 0.844 nan 8.310 nan 0.000 0.496 172 T N -1.851 112.564 114.554 -0.231 0.000 2.893 172 T HA 0.772 5.122 4.350 0.001 0.000 0.279 172 T C -0.309 174.124 174.700 -0.445 0.000 0.991 172 T CA -0.656 61.343 62.100 -0.168 0.000 0.950 172 T CB 0.986 69.809 68.868 -0.075 0.000 1.223 172 T HN 0.178 nan 8.240 nan 0.000 0.585 173 Y N -1.113 118.958 120.300 -0.380 0.000 2.570 173 Y HA 0.670 5.221 4.550 0.001 0.000 0.345 173 Y C 0.322 175.743 175.900 -0.799 0.000 1.014 173 Y CA -0.894 56.888 58.100 -0.530 0.000 1.063 173 Y CB 2.764 40.856 38.460 -0.614 0.000 1.272 173 Y HN 0.754 nan 8.280 nan 0.000 0.477 174 S N 2.112 117.730 115.700 -0.138 0.000 2.599 174 S HA 0.725 5.196 4.470 0.001 0.000 0.287 174 S C -1.345 173.501 174.600 0.410 0.000 1.105 174 S CA -0.856 57.425 58.200 0.134 0.000 0.899 174 S CB 1.951 65.204 63.200 0.088 0.000 1.100 174 S HN 0.648 nan 8.310 nan 0.000 0.482 175 M N 1.756 121.654 119.600 0.497 0.000 2.550 175 M HA 0.630 5.111 4.480 0.001 0.000 0.292 175 M C -1.546 174.870 176.300 0.193 0.000 1.221 175 M CA -0.318 55.146 55.300 0.273 0.000 0.873 175 M CB 2.131 34.910 32.600 0.298 0.000 1.727 175 M HN 0.591 nan 8.290 nan 0.000 0.459 176 S N 1.881 117.593 115.700 0.020 0.000 2.647 176 S HA 0.645 5.115 4.470 0.001 0.000 0.300 176 S C -1.582 172.985 174.600 -0.055 0.000 1.129 176 S CA -0.471 57.804 58.200 0.124 0.000 1.029 176 S CB 1.588 64.916 63.200 0.213 0.000 1.007 176 S HN 0.712 nan 8.310 nan 0.000 0.484 177 S N 3.501 119.218 115.700 0.030 0.000 2.552 177 S HA 0.691 5.162 4.470 0.001 0.000 0.314 177 S C -0.996 173.732 174.600 0.213 0.000 1.099 177 S CA -0.331 57.947 58.200 0.130 0.000 1.070 177 S CB 1.138 64.509 63.200 0.286 0.000 0.998 177 S HN 0.706 nan 8.310 nan 0.000 0.474 178 T N 5.395 119.982 114.554 0.055 0.000 2.815 178 T HA 0.410 4.761 4.350 0.001 0.000 0.289 178 T C -0.940 173.602 174.700 -0.263 0.000 1.000 178 T CA -0.407 61.648 62.100 -0.076 0.000 0.958 178 T CB 0.971 69.780 68.868 -0.098 0.000 0.944 178 T HN 0.563 nan 8.240 nan 0.000 0.442 179 L N 4.372 125.255 121.223 -0.566 0.000 2.255 179 L HA 0.600 4.941 4.340 0.001 0.000 0.289 179 L C -0.356 176.278 176.870 -0.393 0.000 1.046 179 L CA 0.273 54.696 54.840 -0.695 0.000 0.816 179 L CB 0.677 41.916 42.059 -1.368 0.000 1.197 179 L HN 0.534 nan 8.230 nan 0.000 0.427 180 T N 7.183 121.586 114.554 -0.251 0.000 2.792 180 T HA 0.670 5.020 4.350 0.001 0.000 0.280 180 T C -0.313 174.324 174.700 -0.106 0.000 0.990 180 T CA -0.428 61.571 62.100 -0.167 0.000 0.960 180 T CB 1.004 69.796 68.868 -0.128 0.000 0.939 180 T HN 0.684 nan 8.240 nan 0.000 0.439 181 L N 0.505 121.686 121.223 -0.068 0.000 2.301 181 L HA 0.904 5.245 4.340 0.001 0.000 0.249 181 L C 0.026 176.902 176.870 0.010 0.000 1.069 181 L CA -1.337 53.503 54.840 -0.000 0.000 0.865 181 L CB 1.482 43.586 42.059 0.075 0.000 1.467 181 L HN 0.575 nan 8.230 nan 0.000 0.419 182 T N -2.811 111.769 114.554 0.043 0.000 2.904 182 T HA 0.213 4.563 4.350 0.001 0.000 0.290 182 T C 0.739 175.491 174.700 0.085 0.000 1.018 182 T CA -0.309 61.815 62.100 0.040 0.000 1.075 182 T CB 1.621 70.510 68.868 0.036 0.000 0.986 182 T HN 0.865 nan 8.240 nan 0.000 0.523 183 K N 0.774 121.215 120.400 0.069 0.000 2.103 183 K HA -0.178 4.143 4.320 0.001 0.000 0.207 183 K C 1.496 178.177 176.600 0.135 0.000 1.048 183 K CA 1.677 58.041 56.287 0.128 0.000 0.930 183 K CB -0.214 32.334 32.500 0.079 0.000 0.716 183 K HN 0.649 nan 8.250 nan 0.000 0.444 184 D N 0.702 121.145 120.400 0.073 0.000 2.106 184 D HA -0.220 4.421 4.640 0.001 0.000 0.191 184 D C 1.800 178.118 176.300 0.030 0.000 0.997 184 D CA 1.302 55.325 54.000 0.039 0.000 0.834 184 D CB -0.108 40.705 40.800 0.020 0.000 0.956 184 D HN 0.402 nan 8.370 nan 0.000 0.448 185 E N -0.476 119.759 120.200 0.059 0.000 2.051 185 E HA -0.202 4.148 4.350 0.001 0.000 0.192 185 E C 2.214 178.881 176.600 0.112 0.000 0.991 185 E CA 0.570 57.003 56.400 0.054 0.000 0.799 185 E CB -0.182 29.598 29.700 0.132 0.000 0.748 185 E HN 0.268 nan 8.360 nan 0.000 0.449 186 Y N 1.867 122.233 120.300 0.110 0.000 2.151 186 Y HA -0.233 4.318 4.550 0.001 0.000 0.284 186 Y C 1.697 177.698 175.900 0.167 0.000 1.166 186 Y CA 2.074 60.287 58.100 0.189 0.000 1.163 186 Y CB -0.137 38.352 38.460 0.049 0.000 0.974 186 Y HN 0.069 nan 8.280 nan 0.000 0.511 187 E N -0.483 119.675 120.200 -0.070 0.000 2.478 187 E HA -0.115 4.236 4.350 0.001 0.000 0.198 187 E C 1.782 178.280 176.600 -0.170 0.000 1.046 187 E CA 0.233 56.536 56.400 -0.163 0.000 0.870 187 E CB -0.014 29.667 29.700 -0.033 0.000 0.818 187 E HN 0.385 nan 8.360 nan 0.000 0.527 188 R N -0.038 120.318 120.500 -0.241 0.000 2.317 188 R HA 0.074 4.414 4.340 0.001 0.000 0.208 188 R C 0.019 175.991 176.300 -0.546 0.000 0.914 188 R CA 0.353 56.224 56.100 -0.382 0.000 1.060 188 R CB 0.314 30.340 30.300 -0.457 0.000 1.015 188 R HN 0.078 nan 8.270 nan 0.000 0.498 189 H N -1.932 117.106 119.070 -0.053 0.000 2.865 189 H HA 0.309 4.865 4.556 0.001 0.000 0.372 189 H C -0.069 175.205 175.328 -0.091 0.000 1.173 189 H CA -0.797 55.181 56.048 -0.115 0.000 1.147 189 H CB 1.656 31.275 29.762 -0.239 0.000 1.805 189 H HN -0.015 nan 8.280 nan 0.000 0.553 190 N N 0.144 118.839 118.700 -0.007 0.000 2.530 190 N HA -0.027 4.713 4.740 0.001 0.000 0.216 190 N C 0.120 175.618 175.510 -0.020 0.000 1.031 190 N CA 0.093 53.144 53.050 0.002 0.000 1.063 190 N CB 0.231 38.708 38.487 -0.017 0.000 1.346 190 N HN 0.464 nan 8.380 nan 0.000 0.515 191 S N 0.446 116.048 115.700 -0.163 0.000 2.513 191 S HA 0.322 4.793 4.470 0.001 0.000 0.276 191 S C -1.163 173.184 174.600 -0.423 0.000 1.254 191 S CA -0.614 57.461 58.200 -0.208 0.000 1.053 191 S CB 0.255 63.365 63.200 -0.150 0.000 0.958 191 S HN 0.152 nan 8.310 nan 0.000 0.491 192 Y N 1.141 121.151 120.300 -0.483 0.000 2.341 192 Y HA 0.504 5.055 4.550 0.001 0.000 0.338 192 Y C 0.505 176.272 175.900 -0.221 0.000 0.965 192 Y CA -0.622 57.280 58.100 -0.330 0.000 1.108 192 Y CB 2.298 40.499 38.460 -0.432 0.000 1.180 192 Y HN 0.710 nan 8.280 nan 0.000 0.458 193 T N 2.366 116.953 114.554 0.055 0.000 2.863 193 T HA 0.364 4.715 4.350 0.001 0.000 0.285 193 T C -1.254 173.324 174.700 -0.202 0.000 1.009 193 T CA -0.572 61.501 62.100 -0.045 0.000 0.989 193 T CB 1.345 70.164 68.868 -0.083 0.000 1.004 193 T HN 0.717 nan 8.240 nan 0.000 0.455 194 c N 3.646 122.008 118.600 -0.397 0.000 2.301 194 c HA 0.570 5.141 4.570 0.001 0.000 0.323 194 c C -0.415 173.426 174.090 -0.415 0.000 1.265 194 c CA -0.436 55.438 56.329 -0.758 0.000 1.503 194 c CB -0.837 41.179 42.510 -0.822 0.000 2.195 194 c HN 0.922 nan 8.230 nan 0.000 0.477 195 E N 3.786 123.764 120.200 -0.370 0.000 2.176 195 E HA 0.622 4.973 4.350 0.001 0.000 0.267 195 E C -0.709 175.780 176.600 -0.186 0.000 0.893 195 E CA -0.289 55.982 56.400 -0.214 0.000 0.761 195 E CB 1.950 31.563 29.700 -0.145 0.000 1.133 195 E HN 0.808 nan 8.360 nan 0.000 0.409 196 A N 2.577 125.310 122.820 -0.145 0.000 2.318 196 A HA 0.527 4.848 4.320 0.001 0.000 0.324 196 A C -0.352 177.189 177.584 -0.073 0.000 1.170 196 A CA -0.565 51.398 52.037 -0.124 0.000 0.810 196 A CB 1.298 20.205 19.000 -0.155 0.000 1.198 196 A HN 0.472 nan 8.150 nan 0.000 0.484 197 T N 3.343 117.866 114.554 -0.052 0.000 2.770 197 T HA 0.446 4.797 4.350 0.001 0.000 0.297 197 T C -0.688 174.017 174.700 0.008 0.000 0.997 197 T CA 0.038 62.124 62.100 -0.024 0.000 0.949 197 T CB -0.233 68.617 68.868 -0.029 0.000 0.941 197 T HN 0.679 nan 8.240 nan 0.000 0.457 198 H N 2.254 121.270 119.070 -0.091 0.000 2.851 198 H HA 0.312 4.869 4.556 0.001 0.000 0.372 198 H C 0.872 176.177 175.328 -0.040 0.000 1.158 198 H CA -0.698 55.298 56.048 -0.088 0.000 1.159 198 H CB 1.884 31.572 29.762 -0.125 0.000 1.757 198 H HN 0.539 nan 8.280 nan 0.000 0.546 199 K N 1.343 121.395 120.400 -0.581 0.000 2.173 199 K HA -0.154 4.167 4.320 0.001 0.000 0.207 199 K C 1.147 177.695 176.600 -0.087 0.000 1.046 199 K CA 2.208 58.309 56.287 -0.309 0.000 0.929 199 K CB -0.122 32.161 32.500 -0.363 0.000 0.720 199 K HN 0.634 nan 8.250 nan 0.000 0.453 200 T N -2.105 112.500 114.554 0.084 0.000 3.163 200 T HA 0.040 4.391 4.350 0.001 0.000 0.260 200 T C 0.510 175.270 174.700 0.101 0.000 1.156 200 T CA 0.104 62.300 62.100 0.161 0.000 1.072 200 T CB 0.088 69.126 68.868 0.283 0.000 0.937 200 T HN 0.081 nan 8.240 nan 0.000 0.528 201 S N 0.104 115.843 115.700 0.066 0.000 2.543 201 S HA 0.455 4.925 4.470 0.001 0.000 0.271 201 S C 0.943 175.550 174.600 0.011 0.000 1.148 201 S CA -0.145 58.078 58.200 0.037 0.000 0.914 201 S CB 1.688 64.912 63.200 0.040 0.000 1.096 201 S HN 0.402 nan 8.310 nan 0.000 0.471 202 T N 0.458 115.015 114.554 0.004 0.000 3.014 202 T HA 0.159 4.510 4.350 0.001 0.000 0.263 202 T C 0.958 175.653 174.700 -0.008 0.000 1.078 202 T CA 0.813 62.910 62.100 -0.005 0.000 1.135 202 T CB -0.322 68.543 68.868 -0.005 0.000 0.895 202 T HN 0.744 nan 8.240 nan 0.000 0.480 203 S N 1.531 117.227 115.700 -0.005 0.000 2.608 203 S HA 0.653 5.124 4.470 0.001 0.000 0.291 203 S C -3.130 171.462 174.600 -0.014 0.000 1.146 203 S CA -1.697 56.497 58.200 -0.011 0.000 1.043 203 S CB 1.368 64.562 63.200 -0.010 0.000 1.037 203 S HN 0.006 nan 8.310 nan 0.000 0.520 204 P HA 0.210 nan 4.420 nan 0.000 0.267 204 P C -0.854 176.425 177.300 -0.035 0.000 1.200 204 P CA -0.049 63.031 63.100 -0.034 0.000 0.772 204 P CB 0.198 31.871 31.700 -0.045 0.000 0.855 205 I N 2.694 123.238 120.570 -0.043 0.000 2.282 205 I HA 0.131 4.302 4.170 0.001 0.000 0.290 205 I C 0.021 176.096 176.117 -0.070 0.000 1.090 205 I CA -0.539 60.734 61.300 -0.044 0.000 1.231 205 I CB 0.435 38.410 38.000 -0.040 0.000 1.434 205 I HN -0.004 nan 8.210 nan 0.000 0.487 206 V N 6.150 126.026 119.914 -0.064 0.000 2.743 206 V HA 0.461 4.582 4.120 0.001 0.000 0.301 206 V C 0.022 176.073 176.094 -0.072 0.000 1.057 206 V CA -0.496 61.756 62.300 -0.081 0.000 1.006 206 V CB 1.839 33.622 31.823 -0.067 0.000 1.024 206 V HN 0.537 nan 8.190 nan 0.000 0.473 207 K N 1.887 122.233 120.400 -0.090 0.000 2.565 207 K HA 0.639 4.960 4.320 0.001 0.000 0.251 207 K C -1.019 175.555 176.600 -0.044 0.000 0.956 207 K CA -0.090 56.160 56.287 -0.061 0.000 0.809 207 K CB 2.034 34.489 32.500 -0.076 0.000 1.267 207 K HN 1.023 nan 8.250 nan 0.000 0.438 208 S N 1.985 117.695 115.700 0.016 0.000 2.588 208 S HA 0.847 5.318 4.470 0.001 0.000 0.269 208 S C -1.277 173.409 174.600 0.144 0.000 1.157 208 S CA -0.969 57.258 58.200 0.045 0.000 0.824 208 S CB 0.842 64.015 63.200 -0.045 0.000 1.126 208 S HN 0.535 nan 8.310 nan 0.000 0.464 209 F N -0.275 119.735 119.950 0.099 0.000 2.650 209 F HA 0.876 5.404 4.527 0.001 0.000 0.320 209 F C -1.207 174.684 175.800 0.152 0.000 1.091 209 F CA -1.073 56.984 58.000 0.096 0.000 0.962 209 F CB 0.863 39.912 39.000 0.083 0.000 1.363 209 F HN 0.553 nan 8.300 nan 0.000 0.482 210 N N 0.815 119.682 118.700 0.279 0.000 2.372 210 N HA 0.393 5.134 4.740 0.001 0.000 0.291 210 N C 0.477 176.216 175.510 0.382 0.000 1.024 210 N CA -0.826 52.331 53.050 0.179 0.000 0.873 210 N CB 2.191 40.746 38.487 0.113 0.000 1.206 210 N HN 0.741 nan 8.380 nan 0.000 0.486 211 R N 1.654 122.350 120.500 0.327 0.000 2.117 211 R HA -0.079 4.262 4.340 0.001 0.000 0.243 211 R C 0.142 176.553 176.300 0.185 0.000 1.143 211 R CA 1.232 57.516 56.100 0.306 0.000 0.968 211 R CB -0.011 30.328 30.300 0.066 0.000 0.863 211 R HN 0.562 nan 8.270 nan 0.000 0.444 212 N N 1.769 120.546 118.700 0.129 0.000 2.617 212 N HA -0.110 4.630 4.740 0.001 0.000 0.198 212 N C -0.401 175.165 175.510 0.094 0.000 1.317 212 N CA 0.619 53.719 53.050 0.085 0.000 0.892 212 N CB 0.073 38.594 38.487 0.057 0.000 1.041 212 N HN 0.150 nan 8.380 nan 0.000 0.450 213 E N -0.610 119.670 120.200 0.132 0.000 2.365 213 E HA -0.205 4.146 4.350 0.001 0.000 0.237 213 E C -0.354 176.299 176.600 0.088 0.000 1.238 213 E CA 0.369 56.833 56.400 0.107 0.000 0.718 213 E CB -1.669 28.072 29.700 0.068 0.000 1.218 213 E HN 0.550 nan 8.360 nan 0.000 0.387 214 C N 0.000 119.361 119.300 0.101 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.062 59.018 0.073 0.000 1.963 214 C CB 0.000 27.773 27.740 0.055 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568