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 3pcn_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.353 121.925 120.570 0.003 0.000 2.441 2 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 2 I C 0.395 176.513 176.117 0.003 0.000 1.049 2 I CA 0.002 61.303 61.300 0.002 0.000 1.381 2 I CB 0.283 38.285 38.000 0.003 0.000 1.409 2 I HN 0.270 nan 8.210 nan 0.000 0.523 3 E N 5.988 126.190 120.200 0.002 0.000 2.187 3 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 3 E C -0.628 175.974 176.600 0.002 0.000 0.896 3 E CA -0.894 55.508 56.400 0.002 0.000 0.766 3 E CB 2.735 32.436 29.700 0.002 0.000 1.142 3 E HN 0.204 nan 8.360 nan 0.000 0.408 4 L N 1.272 122.496 121.223 0.003 0.000 2.657 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.240 4 L C 0.392 177.264 176.870 0.002 0.000 1.151 4 L CA -0.684 54.158 54.840 0.003 0.000 0.831 4 L CB 0.186 42.247 42.059 0.003 0.000 1.539 4 L HN 0.434 nan 8.230 nan 0.000 0.511 5 L N 2.307 123.531 121.223 0.002 0.000 2.426 5 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 5 L C -1.815 175.057 176.870 0.003 0.000 1.169 5 L CA -1.607 53.233 54.840 0.002 0.000 0.836 5 L CB 0.224 42.284 42.059 0.001 0.000 1.112 5 L HN 0.485 nan 8.230 nan 0.000 0.465 6 P HA 0.097 nan 4.420 nan 0.000 0.280 6 P C -0.662 176.641 177.300 0.005 0.000 1.244 6 P CA -0.485 62.617 63.100 0.003 0.000 0.784 6 P CB 0.931 32.632 31.700 0.002 0.000 0.913 7 E N 1.672 121.877 120.200 0.007 0.000 2.413 7 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 7 E C -0.416 176.191 176.600 0.011 0.000 1.015 7 E CA -0.198 56.209 56.400 0.011 0.000 0.916 7 E CB 0.409 30.118 29.700 0.016 0.000 0.947 7 E HN 0.353 nan 8.360 nan 0.000 0.440 8 T N 6.022 120.583 114.554 0.012 0.000 2.902 8 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 8 T C -2.183 172.528 174.700 0.018 0.000 1.012 8 T CA -0.903 61.204 62.100 0.012 0.000 1.151 8 T CB 0.416 69.290 68.868 0.010 0.000 0.946 8 T HN 0.414 nan 8.240 nan 0.000 0.542 9 P HA 0.217 nan 4.420 nan 0.000 0.271 9 P C -0.219 177.096 177.300 0.026 0.000 1.216 9 P CA -0.391 62.718 63.100 0.015 0.000 0.776 9 P CB 0.538 32.243 31.700 0.007 0.000 0.881 10 S N 2.325 118.046 115.700 0.035 0.000 2.593 10 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 10 S C -0.456 174.168 174.600 0.041 0.000 1.334 10 S CA -0.308 57.928 58.200 0.060 0.000 1.015 10 S CB -0.060 63.188 63.200 0.080 0.000 0.912 10 S HN 0.327 nan 8.310 nan 0.000 0.541 11 Q N 1.246 121.078 119.800 0.053 0.000 2.416 11 Q HA 0.270 4.610 4.340 -0.000 0.000 0.281 11 Q C -0.487 175.544 176.000 0.052 0.000 1.067 11 Q CA -0.631 55.192 55.803 0.034 0.000 0.809 11 Q CB 1.600 30.348 28.738 0.017 0.000 1.418 11 Q HN 0.781 nan 8.270 nan 0.000 0.411 12 T N 0.137 114.710 114.554 0.032 0.000 2.937 12 T HA 0.158 4.508 4.350 -0.000 0.000 0.316 12 T C 1.162 175.882 174.700 0.033 0.000 1.079 12 T CA 0.823 62.947 62.100 0.039 0.000 1.131 12 T CB 0.505 69.377 68.868 0.007 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.549 13 A N 3.318 126.171 122.820 0.055 0.000 2.014 13 A HA 0.483 4.803 4.320 -0.000 0.000 0.218 13 A C 1.419 178.967 177.584 -0.061 0.000 1.163 13 A CA 1.036 53.066 52.037 -0.013 0.000 0.652 13 A CB -1.293 17.697 19.000 -0.016 0.000 0.808 13 A HN 1.938 nan 8.150 nan 0.000 0.449 14 G N -1.461 107.306 108.800 -0.056 0.000 2.756 14 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.678 14 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.678 14 G C -1.431 173.362 174.900 -0.178 0.000 1.349 14 G CA -0.175 44.855 45.100 -0.117 0.000 0.847 14 G HN 0.183 nan 8.290 nan 0.000 0.548 15 P HA 0.029 nan 4.420 nan 0.000 0.229 15 P C 0.662 177.762 177.300 -0.334 0.000 1.160 15 P CA 1.322 64.185 63.100 -0.395 0.000 0.777 15 P CB 0.024 31.338 31.700 -0.644 0.000 0.814 16 Y N -1.141 119.153 120.300 -0.009 0.000 2.532 16 Y HA 0.148 4.698 4.550 -0.001 0.000 0.283 16 Y C 2.272 178.123 175.900 -0.081 0.000 1.181 16 Y CA -0.978 57.126 58.100 0.007 0.000 1.256 16 Y CB -1.256 37.202 38.460 -0.003 0.000 1.112 16 Y HN -0.235 nan 8.280 nan 0.000 0.521 17 V N 0.410 120.239 119.914 -0.141 0.000 2.370 17 V HA -0.404 3.716 4.120 -0.000 0.000 0.252 17 V C 1.911 177.807 176.094 -0.329 0.000 1.068 17 V CA 2.497 64.609 62.300 -0.312 0.000 1.061 17 V CB -0.265 31.289 31.823 -0.449 0.000 0.656 17 V HN 0.567 nan 8.190 nan 0.000 0.455 18 H N 0.321 119.407 119.070 0.027 0.000 2.353 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 18 H C 2.279 177.597 175.328 -0.016 0.000 1.103 18 H CA 2.465 58.536 56.048 0.038 0.000 1.293 18 H CB -0.512 29.368 29.762 0.197 0.000 1.372 18 H HN 0.649 nan 8.280 nan 0.000 0.501 19 I N -0.389 120.252 120.570 0.119 0.000 2.315 19 I HA -0.163 4.006 4.170 -0.000 0.000 0.251 19 I C 2.230 178.330 176.117 -0.028 0.000 1.125 19 I CA 2.071 63.396 61.300 0.041 0.000 1.392 19 I CB -0.316 37.703 38.000 0.030 0.000 1.065 19 I HN 0.272 nan 8.210 nan 0.000 0.424 20 G N 0.929 109.682 108.800 -0.078 0.000 2.608 20 G HA2 0.194 4.154 3.960 -0.000 0.000 0.210 20 G HA3 0.194 4.154 3.960 -0.000 0.000 0.210 20 G C 1.466 176.276 174.900 -0.149 0.000 1.139 20 G CA 0.172 45.203 45.100 -0.115 0.000 0.812 20 G HN 0.421 nan 8.290 nan 0.000 0.529 21 L N -0.437 120.652 121.223 -0.225 0.000 2.817 21 L HA 0.495 4.835 4.340 -0.000 0.000 0.248 21 L C 0.871 177.710 176.870 -0.053 0.000 1.133 21 L CA 0.237 54.931 54.840 -0.242 0.000 0.935 21 L CB 0.946 42.575 42.059 -0.716 0.000 1.266 21 L HN 0.195 nan 8.230 nan 0.000 0.535 22 A N -0.157 122.637 122.820 -0.043 0.000 3.474 22 A HA 0.381 4.700 4.320 -0.000 0.000 0.251 22 A C 0.513 178.024 177.584 -0.121 0.000 1.062 22 A CA -0.342 51.648 52.037 -0.078 0.000 0.945 22 A CB 0.074 19.259 19.000 0.309 0.000 1.296 22 A HN 0.056 nan 8.150 nan 0.000 0.592 23 L N 0.347 121.474 121.223 -0.160 0.000 2.010 23 L HA -0.259 4.081 4.340 -0.000 0.000 0.219 23 L C 2.414 179.207 176.870 -0.127 0.000 1.077 23 L CA 2.678 57.449 54.840 -0.114 0.000 0.773 23 L CB -0.518 41.475 42.059 -0.110 0.000 0.892 23 L HN 0.797 nan 8.230 nan 0.000 0.436 24 E N -0.928 119.131 120.200 -0.235 0.000 2.033 24 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 24 E C 2.242 178.753 176.600 -0.149 0.000 1.011 24 E CA 1.464 57.740 56.400 -0.205 0.000 0.815 24 E CB -0.237 29.269 29.700 -0.324 0.000 0.755 24 E HN 0.480 nan 8.360 nan 0.000 0.451 25 A N 0.886 123.583 122.820 -0.205 0.000 1.927 25 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 25 A C 2.361 179.895 177.584 -0.084 0.000 1.185 25 A CA 2.218 54.117 52.037 -0.229 0.000 0.639 25 A CB -0.972 17.853 19.000 -0.291 0.000 0.820 25 A HN 0.416 nan 8.150 nan 0.000 0.451 26 A N -1.943 120.911 122.820 0.057 0.000 2.121 26 A HA 0.345 4.665 4.320 -0.000 0.000 0.218 26 A C 1.923 179.579 177.584 0.120 0.000 1.154 26 A CA 1.463 53.612 52.037 0.188 0.000 0.679 26 A CB -1.064 18.038 19.000 0.169 0.000 0.795 26 A HN 2.122 nan 8.150 nan 0.000 0.458 27 G N -0.952 107.876 108.800 0.048 0.000 2.171 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.238 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.238 27 G C -0.405 174.500 174.900 0.008 0.000 1.039 27 G CA 0.171 45.289 45.100 0.030 0.000 0.759 27 G HN 0.516 nan 8.290 nan 0.000 0.501 28 N N 0.348 119.043 118.700 -0.009 0.000 2.362 28 N HA 0.666 5.406 4.740 -0.000 0.000 0.299 28 N C -2.482 173.007 175.510 -0.034 0.000 1.170 28 N CA -1.754 51.285 53.050 -0.018 0.000 0.825 28 N CB 1.773 40.250 38.487 -0.017 0.000 1.299 28 N HN 0.071 nan 8.380 nan 0.000 0.502 29 P HA 0.052 nan 4.420 nan 0.000 0.268 29 P C -0.057 177.218 177.300 -0.041 0.000 1.204 29 P CA -0.031 63.050 63.100 -0.031 0.000 0.768 29 P CB 0.103 31.790 31.700 -0.022 0.000 0.842 30 T N 1.540 116.066 114.554 -0.048 0.000 2.824 30 T HA 0.471 4.820 4.350 -0.000 0.000 0.277 30 T C 0.513 175.195 174.700 -0.030 0.000 0.975 30 T CA -0.698 61.369 62.100 -0.055 0.000 0.966 30 T CB 1.127 69.949 68.868 -0.076 0.000 1.054 30 T HN 0.285 nan 8.240 nan 0.000 0.533 31 R N -0.224 120.263 120.500 -0.023 0.000 2.700 31 R HA 0.340 4.680 4.340 -0.000 0.000 0.253 31 R C 1.241 177.544 176.300 0.006 0.000 1.091 31 R CA -0.870 55.226 56.100 -0.007 0.000 1.104 31 R CB 0.380 30.678 30.300 -0.004 0.000 1.202 31 R HN 0.690 nan 8.270 nan 0.000 0.532 32 D N 0.993 121.401 120.400 0.013 0.000 2.133 32 D HA -0.162 4.477 4.640 -0.000 0.000 0.192 32 D C -0.179 176.144 176.300 0.038 0.000 1.001 32 D CA 1.772 55.786 54.000 0.023 0.000 0.844 32 D CB 0.384 41.197 40.800 0.022 0.000 0.944 32 D HN 0.344 nan 8.370 nan 0.000 0.447 33 Q N 0.365 120.194 119.800 0.048 0.000 2.321 33 Q HA 0.331 4.671 4.340 -0.000 0.000 0.270 33 Q C -0.826 175.228 176.000 0.091 0.000 1.032 33 Q CA -0.571 55.281 55.803 0.082 0.000 0.784 33 Q CB 2.570 31.365 28.738 0.095 0.000 1.264 33 Q HN -0.031 nan 8.270 nan 0.000 0.448 34 E N 2.192 122.465 120.200 0.122 0.000 2.312 34 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 34 E C -0.725 176.021 176.600 0.243 0.000 0.894 34 E CA -0.815 55.663 56.400 0.130 0.000 0.773 34 E CB 2.436 32.173 29.700 0.061 0.000 1.241 34 E HN 0.534 nan 8.360 nan 0.000 0.432 35 I N 2.041 122.762 120.570 0.253 0.000 2.291 35 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 35 I C 0.137 176.551 176.117 0.495 0.000 1.050 35 I CA -0.317 61.183 61.300 0.333 0.000 1.245 35 I CB 0.740 38.845 38.000 0.175 0.000 1.405 35 I HN 0.255 nan 8.210 nan 0.000 0.478 36 W N 5.772 127.175 121.300 0.172 0.000 3.698 36 W HA 0.192 4.852 4.660 -0.001 0.000 0.348 36 W C 0.347 176.923 176.519 0.095 0.000 1.157 36 W CA -0.614 56.804 57.345 0.122 0.000 0.951 36 W CB 1.317 30.851 29.460 0.123 0.000 1.671 36 W HN 0.510 nan 8.180 nan 0.000 0.615 37 N N 1.886 120.309 118.700 -0.462 0.000 2.413 37 N HA 0.020 4.760 4.740 -0.000 0.000 0.207 37 N C -0.478 175.020 175.510 -0.021 0.000 1.206 37 N CA 0.182 53.002 53.050 -0.382 0.000 0.832 37 N CB -0.185 37.906 38.487 -0.660 0.000 1.037 37 N HN 0.147 nan 8.380 nan 0.000 0.467 38 R N 0.210 120.757 120.500 0.078 0.000 2.396 38 R HA 0.338 4.678 4.340 -0.000 0.000 0.292 38 R C 0.271 176.608 176.300 0.061 0.000 1.240 38 R CA -0.423 55.755 56.100 0.129 0.000 1.270 38 R CB 0.212 30.582 30.300 0.117 0.000 1.108 38 R HN 0.028 nan 8.270 nan 0.000 0.573 39 L N 1.200 122.435 121.223 0.020 0.000 2.179 39 L HA 0.279 4.619 4.340 -0.000 0.000 0.208 39 L C 0.765 177.554 176.870 -0.135 0.000 1.096 39 L CA 1.150 55.906 54.840 -0.141 0.000 0.779 39 L CB -0.110 41.820 42.059 -0.215 0.000 0.922 39 L HN 0.504 nan 8.230 nan 0.000 0.443 40 A N -0.850 122.026 122.820 0.094 0.000 2.350 40 A HA 0.593 4.913 4.320 -0.000 0.000 0.324 40 A C -0.321 177.367 177.584 0.175 0.000 1.118 40 A CA -0.624 51.533 52.037 0.199 0.000 0.783 40 A CB 0.789 19.886 19.000 0.161 0.000 1.236 40 A HN 0.021 nan 8.150 nan 0.000 0.457 41 K N 2.474 122.982 120.400 0.180 0.000 2.118 41 K HA 0.376 4.695 4.320 -0.000 0.000 0.267 41 K C -1.745 175.000 176.600 0.242 0.000 0.991 41 K CA -1.963 54.416 56.287 0.155 0.000 0.916 41 K CB 1.162 33.720 32.500 0.097 0.000 1.041 41 K HN 0.321 nan 8.250 nan 0.000 0.455 42 P HA -0.285 nan 4.420 nan 0.000 0.222 42 P C 0.323 177.627 177.300 0.007 0.000 1.155 42 P CA 1.616 64.740 63.100 0.040 0.000 0.890 42 P CB 0.015 31.709 31.700 -0.009 0.000 0.790 43 D N -1.554 118.886 120.400 0.065 0.000 2.352 43 D HA 0.122 4.762 4.640 -0.000 0.000 0.236 43 D C 0.183 176.552 176.300 0.114 0.000 1.148 43 D CA -0.201 53.832 54.000 0.054 0.000 0.844 43 D CB -0.182 40.637 40.800 0.031 0.000 0.933 43 D HN 0.046 nan 8.370 nan 0.000 0.507 44 A N 2.077 125.038 122.820 0.235 0.000 2.331 44 A HA 0.479 4.799 4.320 -0.000 0.000 0.283 44 A C -2.266 175.441 177.584 0.205 0.000 1.142 44 A CA -1.312 50.838 52.037 0.189 0.000 0.812 44 A CB 0.547 19.650 19.000 0.171 0.000 1.074 44 A HN 0.094 nan 8.150 nan 0.000 0.497 45 P HA 0.470 nan 4.420 nan 0.000 0.271 45 P C 0.397 177.638 177.300 -0.099 0.000 1.218 45 P CA 1.027 64.120 63.100 -0.011 0.000 0.780 45 P CB 0.960 32.624 31.700 -0.059 0.000 0.901 46 G N 0.960 109.719 108.800 -0.068 0.000 2.479 46 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.686 46 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.686 46 G C -1.133 173.752 174.900 -0.026 0.000 1.295 46 G CA -0.736 44.286 45.100 -0.129 0.000 0.922 46 G HN 0.725 nan 8.290 nan 0.000 0.582 47 E N 0.512 120.673 120.200 -0.066 0.000 2.129 47 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 47 E C 0.285 176.902 176.600 0.029 0.000 1.080 47 E CA -0.548 55.861 56.400 0.015 0.000 0.867 47 E CB -0.018 29.668 29.700 -0.024 0.000 1.056 47 E HN 0.502 nan 8.360 nan 0.000 0.404 48 H N 5.322 124.386 119.070 -0.010 0.000 2.886 48 H HA 0.153 4.709 4.556 -0.000 0.000 0.329 48 H C 0.459 175.823 175.328 0.060 0.000 1.044 48 H CA 0.394 56.461 56.048 0.032 0.000 1.456 48 H CB 0.513 30.302 29.762 0.045 0.000 1.464 48 H HN 0.507 nan 8.280 nan 0.000 0.573 49 I N 0.679 121.338 120.570 0.149 0.000 3.074 49 I HA 0.438 4.608 4.170 -0.000 0.000 0.310 49 I C -1.574 174.643 176.117 0.167 0.000 1.153 49 I CA -1.380 60.028 61.300 0.180 0.000 0.993 49 I CB 2.502 40.656 38.000 0.256 0.000 1.237 49 I HN 0.281 nan 8.210 nan 0.000 0.443 50 L N 4.046 125.360 121.223 0.152 0.000 2.356 50 L HA 0.663 5.003 4.340 -0.000 0.000 0.277 50 L C -1.624 175.299 176.870 0.087 0.000 0.996 50 L CA -0.271 54.602 54.840 0.055 0.000 0.822 50 L CB 1.648 43.731 42.059 0.040 0.000 1.256 50 L HN 0.627 nan 8.230 nan 0.000 0.413 51 L N 6.424 127.671 121.223 0.040 0.000 2.334 51 L HA 0.702 5.042 4.340 -0.000 0.000 0.276 51 L C -0.873 175.912 176.870 -0.142 0.000 1.014 51 L CA -0.909 53.988 54.840 0.094 0.000 0.815 51 L CB 1.799 44.011 42.059 0.256 0.000 1.268 51 L HN 0.594 nan 8.230 nan 0.000 0.428 52 L N 0.601 121.602 121.223 -0.370 0.000 2.540 52 L HA 1.045 5.385 4.340 -0.000 0.000 0.256 52 L C -0.709 175.546 176.870 -1.024 0.000 1.001 52 L CA -0.310 54.048 54.840 -0.802 0.000 0.843 52 L CB 1.262 43.075 42.059 -0.410 0.000 1.436 52 L HN 0.668 nan 8.230 nan 0.000 0.410 53 G N 0.826 108.769 108.800 -1.429 0.000 2.441 53 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 53 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 53 G C -2.083 172.425 174.900 -0.653 0.000 1.393 53 G CA -0.540 44.054 45.100 -0.843 0.000 0.796 53 G HN 0.778 nan 8.290 nan 0.000 0.494 54 Q N -1.408 118.264 119.800 -0.212 0.000 2.458 54 Q HA 0.714 5.054 4.340 -0.000 0.000 0.282 54 Q C -1.210 174.724 176.000 -0.110 0.000 1.106 54 Q CA -1.018 54.679 55.803 -0.176 0.000 0.814 54 Q CB 3.256 31.820 28.738 -0.290 0.000 1.425 54 Q HN 0.410 nan 8.270 nan 0.000 0.437 55 V N 1.442 121.215 119.914 -0.235 0.000 2.531 55 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 55 V C -1.481 174.401 176.094 -0.354 0.000 1.034 55 V CA -0.800 61.421 62.300 -0.131 0.000 0.865 55 V CB 0.948 32.805 31.823 0.057 0.000 0.995 55 V HN 0.612 nan 8.190 nan 0.000 0.424 56 Y N 2.355 122.695 120.300 0.067 0.000 2.393 56 Y HA 0.557 5.107 4.550 -0.001 0.000 0.341 56 Y C 0.378 176.305 175.900 0.046 0.000 0.988 56 Y CA -1.100 57.029 58.100 0.049 0.000 1.078 56 Y CB 1.462 39.929 38.460 0.012 0.000 1.203 56 Y HN 0.839 nan 8.280 nan 0.000 0.453 57 D N 0.280 120.796 120.400 0.193 0.000 2.447 57 D HA 0.173 4.813 4.640 -0.000 0.000 0.265 57 D C 1.420 177.773 176.300 0.088 0.000 1.250 57 D CA -0.386 53.686 54.000 0.120 0.000 1.046 57 D CB 0.491 41.358 40.800 0.112 0.000 1.095 57 D HN 0.655 nan 8.370 nan 0.000 0.555 58 G N -0.971 107.859 108.800 0.051 0.000 2.509 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 58 G C 0.968 175.851 174.900 -0.028 0.000 1.124 58 G CA 0.138 45.248 45.100 0.017 0.000 0.776 58 G HN 0.486 nan 8.290 nan 0.000 0.547 59 N N 0.360 119.026 118.700 -0.058 0.000 2.336 59 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 59 N C 1.661 176.936 175.510 -0.393 0.000 1.113 59 N CA 0.832 53.770 53.050 -0.186 0.000 0.858 59 N CB 0.534 38.949 38.487 -0.121 0.000 0.970 59 N HN 0.378 nan 8.380 nan 0.000 0.471 60 G N 0.556 109.227 108.800 -0.214 0.000 2.157 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 60 G C -0.326 174.577 174.900 0.005 0.000 0.979 60 G CA -0.068 44.944 45.100 -0.147 0.000 0.650 60 G HN 0.533 nan 8.290 nan 0.000 0.529 61 H N -0.522 118.661 119.070 0.188 0.000 2.511 61 H HA 0.583 5.139 4.556 -0.001 0.000 0.346 61 H C 1.047 176.479 175.328 0.174 0.000 1.128 61 H CA -0.834 55.318 56.048 0.174 0.000 1.342 61 H CB 1.070 30.890 29.762 0.097 0.000 1.470 61 H HN 0.184 nan 8.280 nan 0.000 0.546 62 L N 2.470 123.835 121.223 0.237 0.000 2.456 62 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 62 L C -0.302 176.596 176.870 0.048 0.000 1.189 62 L CA -0.287 54.554 54.840 0.001 0.000 0.846 62 L CB 0.598 42.647 42.059 -0.018 0.000 1.111 62 L HN 0.405 nan 8.230 nan 0.000 0.475 63 V N 4.671 124.585 119.914 0.001 0.000 2.277 63 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 63 V C 0.809 176.964 176.094 0.103 0.000 1.036 63 V CA -0.350 61.990 62.300 0.066 0.000 0.821 63 V CB 0.820 32.681 31.823 0.063 0.000 1.052 63 V HN 0.705 nan 8.190 nan 0.000 0.462 64 R N 1.760 122.348 120.500 0.145 0.000 2.310 64 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 64 R C 0.377 176.901 176.300 0.373 0.000 0.933 64 R CA 0.430 56.664 56.100 0.224 0.000 1.054 64 R CB 0.146 30.586 30.300 0.234 0.000 0.985 64 R HN 0.813 nan 8.270 nan 0.000 0.489 65 D N -0.719 119.887 120.400 0.344 0.000 2.501 65 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 65 D C -0.022 176.509 176.300 0.385 0.000 1.202 65 D CA -0.398 53.895 54.000 0.488 0.000 0.829 65 D CB 0.136 41.143 40.800 0.345 0.000 1.023 65 D HN -0.036 nan 8.370 nan 0.000 0.499 66 S N -0.156 115.730 115.700 0.310 0.000 2.580 66 S HA 0.515 4.985 4.470 -0.000 0.000 0.274 66 S C -0.418 174.386 174.600 0.339 0.000 1.329 66 S CA -0.848 57.506 58.200 0.257 0.000 1.036 66 S CB 0.803 64.100 63.200 0.161 0.000 0.919 66 S HN 0.209 nan 8.310 nan 0.000 0.515 67 F N 2.501 122.537 119.950 0.144 0.000 2.529 67 F HA 0.731 5.258 4.527 -0.000 0.000 0.320 67 F C -1.746 174.136 175.800 0.136 0.000 1.118 67 F CA -1.202 56.881 58.000 0.139 0.000 0.915 67 F CB 1.162 40.208 39.000 0.078 0.000 1.161 67 F HN 0.547 nan 8.300 nan 0.000 0.445 68 L N 4.795 125.527 121.223 -0.819 0.000 2.370 68 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 68 L C -0.944 175.437 176.870 -0.815 0.000 1.002 68 L CA -0.640 53.817 54.840 -0.638 0.000 0.818 68 L CB 2.261 43.926 42.059 -0.657 0.000 1.325 68 L HN 0.545 nan 8.230 nan 0.000 0.418 69 E N 1.148 121.103 120.200 -0.408 0.000 2.248 69 E HA 0.714 5.064 4.350 -0.000 0.000 0.267 69 E C -1.333 175.148 176.600 -0.199 0.000 0.877 69 E CA -0.830 55.379 56.400 -0.320 0.000 0.759 69 E CB 3.064 32.779 29.700 0.025 0.000 1.182 69 E HN 0.418 nan 8.360 nan 0.000 0.418 70 V N -0.489 119.253 119.914 -0.287 0.000 2.914 70 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 70 V C -1.155 175.040 176.094 0.168 0.000 1.084 70 V CA -0.820 61.438 62.300 -0.069 0.000 0.963 70 V CB 2.356 34.082 31.823 -0.161 0.000 1.025 70 V HN 0.831 nan 8.190 nan 0.000 0.432 71 W N 4.980 126.325 121.300 0.075 0.000 3.211 71 W HA 0.685 5.345 4.660 0.000 0.000 0.335 71 W C -1.639 175.026 176.519 0.243 0.000 1.113 71 W CA -0.418 57.064 57.345 0.228 0.000 1.235 71 W CB 2.141 31.770 29.460 0.282 0.000 1.365 71 W HN 1.053 nan 8.180 nan 0.000 0.476 72 Q N 3.730 123.418 119.800 -0.186 0.000 2.482 72 Q HA 0.759 5.099 4.340 -0.000 0.000 0.286 72 Q C -1.381 174.210 176.000 -0.681 0.000 1.007 72 Q CA -0.966 54.652 55.803 -0.308 0.000 0.801 72 Q CB 1.914 30.565 28.738 -0.144 0.000 1.455 72 Q HN 0.398 nan 8.270 nan 0.000 0.398 73 A N 1.217 123.445 122.820 -0.986 0.000 2.313 73 A HA 0.467 4.787 4.320 -0.000 0.000 0.261 73 A C -0.319 176.944 177.584 -0.535 0.000 1.090 73 A CA 0.088 51.490 52.037 -1.057 0.000 0.807 73 A CB 0.017 18.440 19.000 -0.963 0.000 1.055 73 A HN 0.867 nan 8.150 nan 0.000 0.492 74 D N -0.315 119.782 120.400 -0.505 0.000 2.433 74 D HA 0.395 5.035 4.640 -0.000 0.000 0.255 74 D C 1.100 177.053 176.300 -0.577 0.000 1.226 74 D CA 0.133 53.675 54.000 -0.764 0.000 1.015 74 D CB 0.392 40.822 40.800 -0.618 0.000 1.091 74 D HN 0.476 nan 8.370 nan 0.000 0.527 75 A N 0.091 122.558 122.820 -0.588 0.000 2.032 75 A HA -0.234 4.085 4.320 -0.000 0.000 0.221 75 A C 1.500 178.913 177.584 -0.286 0.000 1.165 75 A CA 1.336 53.139 52.037 -0.391 0.000 0.645 75 A CB -0.757 18.039 19.000 -0.340 0.000 0.807 75 A HN 0.556 nan 8.150 nan 0.000 0.453 76 N N -0.650 117.888 118.700 -0.271 0.000 2.398 76 N HA 0.181 4.921 4.740 -0.000 0.000 0.188 76 N C 0.945 176.339 175.510 -0.193 0.000 1.122 76 N CA 0.907 53.842 53.050 -0.192 0.000 0.866 76 N CB 0.119 38.518 38.487 -0.148 0.000 0.970 76 N HN 0.622 nan 8.380 nan 0.000 0.462 77 G N 1.134 109.775 108.800 -0.265 0.000 2.289 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 77 G C -0.314 174.428 174.900 -0.263 0.000 1.089 77 G CA 0.169 45.103 45.100 -0.277 0.000 0.939 77 G HN 0.437 nan 8.290 nan 0.000 0.499 78 E N -0.988 119.024 120.200 -0.315 0.000 2.293 78 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 78 E C -0.821 175.596 176.600 -0.306 0.000 0.879 78 E CA -1.072 55.203 56.400 -0.209 0.000 0.756 78 E CB 1.228 30.859 29.700 -0.114 0.000 1.208 78 E HN 0.198 nan 8.360 nan 0.000 0.428 79 Y N 2.230 122.479 120.300 -0.086 0.000 2.350 79 Y HA 0.184 4.734 4.550 -0.000 0.000 0.340 79 Y C -0.027 175.871 175.900 -0.003 0.000 1.006 79 Y CA -0.483 57.531 58.100 -0.144 0.000 1.166 79 Y CB 1.295 39.694 38.460 -0.102 0.000 1.168 79 Y HN 0.282 nan 8.280 nan 0.000 0.502 80 Q N 4.187 124.063 119.800 0.128 0.000 2.571 80 Q HA 0.058 4.398 4.340 -0.000 0.000 0.222 80 Q C 0.395 176.577 176.000 0.303 0.000 1.167 80 Q CA -0.190 55.724 55.803 0.185 0.000 0.966 80 Q CB 0.590 29.429 28.738 0.169 0.000 1.274 80 Q HN 0.829 nan 8.270 nan 0.000 0.552 81 D N 0.497 121.124 120.400 0.379 0.000 2.183 81 D HA -0.096 4.543 4.640 -0.000 0.000 0.203 81 D C 0.326 176.792 176.300 0.277 0.000 0.969 81 D CA 0.269 54.534 54.000 0.441 0.000 0.842 81 D CB 0.147 41.159 40.800 0.354 0.000 0.957 81 D HN 0.277 nan 8.370 nan 0.000 0.484 82 A N 0.657 123.596 122.820 0.197 0.000 2.655 82 A HA 0.139 4.459 4.320 -0.000 0.000 0.297 82 A C -0.707 176.971 177.584 0.158 0.000 1.461 82 A CA -0.446 51.679 52.037 0.147 0.000 1.146 82 A CB -1.325 17.735 19.000 0.099 0.000 1.108 82 A HN 0.286 nan 8.150 nan 0.000 0.550 83 Y N 3.483 123.830 120.300 0.078 0.000 2.544 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.330 83 Y C 0.287 176.224 175.900 0.061 0.000 1.136 83 Y CA 0.865 59.013 58.100 0.080 0.000 1.417 83 Y CB 0.302 38.809 38.460 0.077 0.000 1.229 83 Y HN 0.713 nan 8.280 nan 0.000 0.532 84 N N 5.652 124.163 118.700 -0.314 0.000 2.452 84 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 84 N C -0.241 175.101 175.510 -0.279 0.000 1.078 84 N CA -0.495 52.461 53.050 -0.155 0.000 0.947 84 N CB 1.324 39.776 38.487 -0.058 0.000 1.655 84 N HN 0.830 nan 8.380 nan 0.000 0.490 85 L N 1.850 123.000 121.223 -0.120 0.000 2.362 85 L HA 0.000 4.340 4.340 -0.000 0.000 0.219 85 L C 1.522 178.360 176.870 -0.054 0.000 1.134 85 L CA 1.022 55.818 54.840 -0.074 0.000 0.807 85 L CB 0.069 42.151 42.059 0.038 0.000 0.927 85 L HN 0.605 nan 8.230 nan 0.000 0.447 86 E N -0.516 119.656 120.200 -0.046 0.000 2.230 86 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 86 E C 0.375 176.959 176.600 -0.026 0.000 0.987 86 E CA -0.214 56.173 56.400 -0.021 0.000 0.841 86 E CB 0.209 29.906 29.700 -0.005 0.000 0.783 86 E HN 0.417 nan 8.360 nan 0.000 0.481 87 N N 0.570 119.235 118.700 -0.058 0.000 2.345 87 N HA -0.063 4.677 4.740 -0.000 0.000 0.243 87 N C 0.445 175.948 175.510 -0.012 0.000 1.246 87 N CA 0.376 53.403 53.050 -0.039 0.000 0.863 87 N CB 0.812 39.246 38.487 -0.088 0.000 1.096 87 N HN 0.079 nan 8.380 nan 0.000 0.446 88 A N 1.133 123.978 122.820 0.042 0.000 2.072 88 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 88 A C 0.264 177.940 177.584 0.154 0.000 1.156 88 A CA 0.790 52.879 52.037 0.085 0.000 0.701 88 A CB -0.088 18.966 19.000 0.091 0.000 0.816 88 A HN 0.562 nan 8.150 nan 0.000 0.458 89 F N -0.073 119.852 119.950 -0.043 0.000 2.581 89 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 89 F C -1.582 174.181 175.800 -0.062 0.000 1.113 89 F CA -1.282 56.683 58.000 -0.058 0.000 0.935 89 F CB 1.502 40.455 39.000 -0.078 0.000 1.232 89 F HN -0.060 nan 8.300 nan 0.000 0.445 90 N N 3.138 121.265 118.700 -0.955 0.000 2.296 90 N HA 0.214 4.954 4.740 -0.000 0.000 0.294 90 N C -0.186 174.774 175.510 -0.916 0.000 1.033 90 N CA -0.407 52.266 53.050 -0.629 0.000 0.839 90 N CB 2.208 40.429 38.487 -0.443 0.000 1.395 90 N HN 0.563 nan 8.380 nan 0.000 0.479 91 S N 0.650 116.158 115.700 -0.320 0.000 2.515 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 91 S C 0.226 174.918 174.600 0.154 0.000 0.987 91 S CA 0.469 58.550 58.200 -0.199 0.000 0.936 91 S CB -0.104 62.868 63.200 -0.379 0.000 0.766 91 S HN 0.535 nan 8.310 nan 0.000 0.528 92 F N 0.786 120.889 119.950 0.256 0.000 2.508 92 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 92 F C 0.174 176.127 175.800 0.254 0.000 1.090 92 F CA -0.437 57.796 58.000 0.389 0.000 0.945 92 F CB 1.434 40.724 39.000 0.482 0.000 1.156 92 F HN -0.008 nan 8.300 nan 0.000 0.463 93 G N 4.551 112.967 108.800 -0.640 0.000 2.692 93 G HA2 0.622 4.581 3.960 -0.000 0.000 0.291 93 G HA3 0.622 4.581 3.960 -0.000 0.000 0.291 93 G C -2.023 172.427 174.900 -0.749 0.000 1.423 93 G CA -1.128 43.685 45.100 -0.477 0.000 0.843 93 G HN 0.621 nan 8.290 nan 0.000 0.486 94 R N -0.324 119.919 120.500 -0.428 0.000 2.744 94 R HA 0.845 5.184 4.340 -0.000 0.000 0.279 94 R C -1.085 174.841 176.300 -0.624 0.000 0.977 94 R CA -0.715 55.151 56.100 -0.390 0.000 0.906 94 R CB 2.130 32.497 30.300 0.112 0.000 1.197 94 R HN 0.634 nan 8.270 nan 0.000 0.463 95 T N -0.598 113.521 114.554 -0.725 0.000 2.762 95 T HA 0.804 5.154 4.350 -0.000 0.000 0.301 95 T C -1.800 172.701 174.700 -0.332 0.000 1.299 95 T CA -0.287 61.320 62.100 -0.821 0.000 1.005 95 T CB 1.950 70.486 68.868 -0.554 0.000 1.377 95 T HN 0.756 nan 8.240 nan 0.000 0.504 96 A N 0.905 123.717 122.820 -0.014 0.000 2.601 96 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 96 A C -0.332 177.408 177.584 0.260 0.000 1.075 96 A CA -0.325 51.870 52.037 0.263 0.000 0.671 96 A CB 1.006 20.379 19.000 0.622 0.000 1.277 96 A HN 1.193 nan 8.150 nan 0.000 0.417 97 T N -0.302 114.405 114.554 0.255 0.000 2.845 97 T HA 0.583 4.932 4.350 -0.000 0.000 0.288 97 T C 0.468 175.189 174.700 0.036 0.000 0.980 97 T CA 0.297 62.516 62.100 0.198 0.000 1.071 97 T CB 0.651 69.656 68.868 0.228 0.000 0.941 97 T HN 1.600 nan 8.240 nan 0.000 0.487 98 T N 1.310 115.865 114.554 0.002 0.000 2.928 98 T HA 0.149 4.498 4.350 -0.000 0.000 0.305 98 T C 0.666 175.362 174.700 -0.005 0.000 1.035 98 T CA -0.583 61.460 62.100 -0.094 0.000 1.145 98 T CB -0.111 68.746 68.868 -0.019 0.000 0.963 98 T HN 0.440 nan 8.240 nan 0.000 0.545 99 F N 1.400 121.370 119.950 0.035 0.000 2.451 99 F HA 0.030 4.556 4.527 -0.000 0.000 0.299 99 F C 2.045 177.864 175.800 0.033 0.000 1.101 99 F CA 0.382 58.403 58.000 0.034 0.000 1.436 99 F CB -0.679 38.334 39.000 0.021 0.000 1.074 99 F HN 0.718 nan 8.300 nan 0.000 0.553 100 D N 0.311 120.815 120.400 0.173 0.000 2.296 100 D HA 0.022 4.662 4.640 -0.000 0.000 0.248 100 D C 2.194 178.540 176.300 0.077 0.000 1.162 100 D CA 0.913 54.978 54.000 0.109 0.000 0.956 100 D CB -1.005 39.843 40.800 0.080 0.000 1.011 100 D HN 0.102 nan 8.370 nan 0.000 0.404 101 A N 0.079 122.930 122.820 0.051 0.000 1.969 101 A HA 0.269 4.588 4.320 -0.000 0.000 0.218 101 A C 1.963 179.560 177.584 0.023 0.000 1.169 101 A CA 2.110 54.166 52.037 0.031 0.000 0.635 101 A CB -1.136 17.872 19.000 0.014 0.000 0.810 101 A HN 0.948 nan 8.150 nan 0.000 0.445 102 G N -0.715 108.106 108.800 0.035 0.000 2.225 102 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 102 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 102 G C -0.157 174.747 174.900 0.008 0.000 1.060 102 G CA 0.579 45.703 45.100 0.040 0.000 0.833 102 G HN 0.816 nan 8.290 nan 0.000 0.498 103 E N -0.187 120.008 120.200 -0.008 0.000 2.256 103 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 103 E C 0.556 177.141 176.600 -0.025 0.000 0.892 103 E CA -1.430 54.911 56.400 -0.097 0.000 0.775 103 E CB 1.303 30.916 29.700 -0.144 0.000 1.207 103 E HN 0.421 nan 8.360 nan 0.000 0.420 104 W N 2.123 123.403 121.300 -0.033 0.000 2.647 104 W HA 0.683 5.343 4.660 -0.000 0.000 0.353 104 W C -0.966 175.505 176.519 -0.079 0.000 1.080 104 W CA -0.948 56.361 57.345 -0.060 0.000 1.208 104 W CB 0.767 30.180 29.460 -0.079 0.000 1.396 104 W HN 0.560 nan 8.180 nan 0.000 0.573 105 T N -0.032 114.623 114.554 0.168 0.000 2.923 105 T HA 0.655 5.005 4.350 -0.000 0.000 0.311 105 T C -1.908 172.783 174.700 -0.016 0.000 1.183 105 T CA -0.716 61.375 62.100 -0.016 0.000 1.020 105 T CB 2.180 70.971 68.868 -0.129 0.000 1.165 105 T HN 0.588 nan 8.240 nan 0.000 0.482 106 L N 2.141 123.290 121.223 -0.123 0.000 2.455 106 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 106 L C -1.316 175.358 176.870 -0.328 0.000 0.968 106 L CA -0.473 54.276 54.840 -0.151 0.000 0.827 106 L CB 2.057 44.147 42.059 0.052 0.000 1.317 106 L HN 0.875 nan 8.230 nan 0.000 0.407 107 H N 3.352 122.445 119.070 0.038 0.000 2.551 107 H HA 0.576 5.132 4.556 -0.000 0.000 0.321 107 H C -0.562 174.805 175.328 0.066 0.000 1.028 107 H CA -0.277 55.812 56.048 0.069 0.000 1.215 107 H CB 1.856 31.663 29.762 0.074 0.000 1.414 107 H HN 0.691 nan 8.280 nan 0.000 0.480 108 T N 1.590 116.230 114.554 0.143 0.000 2.612 108 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 108 T C -1.149 173.550 174.700 -0.001 0.000 1.148 108 T CA -0.374 61.801 62.100 0.125 0.000 1.077 108 T CB 1.126 70.074 68.868 0.134 0.000 1.591 108 T HN 0.385 nan 8.240 nan 0.000 0.479 109 V N 0.408 120.296 119.914 -0.044 0.000 2.823 109 V HA 0.762 4.882 4.120 -0.000 0.000 0.312 109 V C -0.473 175.493 176.094 -0.212 0.000 1.072 109 V CA -1.089 61.069 62.300 -0.236 0.000 0.937 109 V CB 1.564 33.114 31.823 -0.456 0.000 1.013 109 V HN 0.973 nan 8.190 nan 0.000 0.430 110 K N 4.886 125.131 120.400 -0.258 0.000 2.436 110 K HA 0.323 4.643 4.320 -0.000 0.000 0.282 110 K C -2.255 174.118 176.600 -0.377 0.000 1.044 110 K CA -1.189 54.855 56.287 -0.404 0.000 1.028 110 K CB 0.557 32.750 32.500 -0.512 0.000 0.919 110 K HN 0.718 nan 8.250 nan 0.000 0.474 111 P HA 0.062 nan 4.420 nan 0.000 0.271 111 P C -0.186 176.922 177.300 -0.320 0.000 1.218 111 P CA -0.344 62.554 63.100 -0.338 0.000 0.780 111 P CB 1.045 32.566 31.700 -0.298 0.000 0.901 112 G N 1.343 109.949 108.800 -0.324 0.000 2.562 112 G HA2 0.374 4.333 3.960 -0.000 0.000 0.275 112 G HA3 0.374 4.333 3.960 -0.000 0.000 0.275 112 G C -0.439 174.330 174.900 -0.217 0.000 1.196 112 G CA -0.579 44.373 45.100 -0.248 0.000 0.908 112 G HN 0.365 nan 8.290 nan 0.000 0.524 113 V N 0.123 119.954 119.914 -0.138 0.000 2.686 113 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 113 V C 0.645 176.699 176.094 -0.067 0.000 1.055 113 V CA -0.165 62.090 62.300 -0.075 0.000 1.050 113 V CB 0.983 32.786 31.823 -0.033 0.000 0.984 113 V HN 0.765 nan 8.190 nan 0.000 0.482 114 V N 2.161 122.067 119.914 -0.013 0.000 2.962 114 V HA 0.727 4.846 4.120 -0.000 0.000 0.313 114 V C -0.569 175.566 176.094 0.069 0.000 1.099 114 V CA -1.102 61.215 62.300 0.029 0.000 0.971 114 V CB 2.309 34.170 31.823 0.064 0.000 1.028 114 V HN 0.720 nan 8.190 nan 0.000 0.430 115 N N 3.232 121.966 118.700 0.058 0.000 2.509 115 N HA 0.420 5.159 4.740 -0.000 0.000 0.287 115 N C -0.119 175.420 175.510 0.049 0.000 1.121 115 N CA -0.405 52.674 53.050 0.047 0.000 0.977 115 N CB 0.892 39.397 38.487 0.030 0.000 1.167 115 N HN 1.042 nan 8.380 nan 0.000 0.476 116 N N -0.024 118.695 118.700 0.032 0.000 2.374 116 N HA 0.187 4.927 4.740 -0.000 0.000 0.284 116 N C 0.656 176.170 175.510 0.008 0.000 1.280 116 N CA -0.260 52.797 53.050 0.012 0.000 0.963 116 N CB -0.133 38.351 38.487 -0.005 0.000 1.141 116 N HN 0.414 nan 8.380 nan 0.000 0.565 117 A N -0.938 121.880 122.820 -0.004 0.000 2.019 117 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 117 A C 1.971 179.556 177.584 0.002 0.000 1.164 117 A CA 1.780 53.816 52.037 -0.002 0.000 0.644 117 A CB -1.251 17.743 19.000 -0.009 0.000 0.805 117 A HN 0.865 nan 8.150 nan 0.000 0.449 118 A N -1.938 120.883 122.820 0.001 0.000 2.238 118 A HA 0.418 4.737 4.320 -0.000 0.000 0.208 118 A C 1.748 179.335 177.584 0.006 0.000 1.177 118 A CA 1.169 53.208 52.037 0.003 0.000 0.804 118 A CB -0.800 18.200 19.000 0.001 0.000 0.823 118 A HN 1.813 nan 8.150 nan 0.000 0.482 119 G N -1.741 107.064 108.800 0.009 0.000 2.175 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 119 G C 0.125 175.032 174.900 0.012 0.000 0.982 119 G CA 0.086 45.192 45.100 0.011 0.000 0.641 119 G HN 0.791 nan 8.290 nan 0.000 0.527 120 V N 2.780 122.701 119.914 0.013 0.000 2.461 120 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 120 V C -1.437 174.672 176.094 0.025 0.000 1.047 120 V CA -1.538 60.771 62.300 0.015 0.000 0.955 120 V CB 1.438 33.267 31.823 0.011 0.000 0.988 120 V HN 0.191 nan 8.190 nan 0.000 0.471 121 P HA 0.250 nan 4.420 nan 0.000 0.276 121 P C -0.646 176.691 177.300 0.062 0.000 1.230 121 P CA -0.115 63.009 63.100 0.041 0.000 0.776 121 P CB 0.628 32.345 31.700 0.029 0.000 0.888 122 M N 1.833 121.492 119.600 0.098 0.000 2.423 122 M HA 0.518 4.998 4.480 -0.000 0.000 0.335 122 M C 0.612 177.043 176.300 0.219 0.000 1.177 122 M CA -0.887 54.507 55.300 0.157 0.000 1.038 122 M CB 1.810 34.519 32.600 0.181 0.000 1.641 122 M HN 0.314 nan 8.290 nan 0.000 0.455 123 A N 2.956 125.957 122.820 0.302 0.000 2.445 123 A HA 0.434 4.753 4.320 -0.000 0.000 0.242 123 A C -2.409 175.405 177.584 0.384 0.000 1.075 123 A CA -1.165 51.067 52.037 0.326 0.000 0.777 123 A CB -0.796 18.409 19.000 0.342 0.000 1.013 123 A HN 0.445 nan 8.150 nan 0.000 0.493 124 P HA 0.064 nan 4.420 nan 0.000 0.260 124 P C -0.529 176.856 177.300 0.143 0.000 1.172 124 P CA 1.156 64.308 63.100 0.087 0.000 0.760 124 P CB 0.112 31.823 31.700 0.019 0.000 0.773 125 H N 1.726 120.739 119.070 -0.095 0.000 3.042 125 H HA 0.522 5.078 4.556 -0.000 0.000 0.346 125 H C -1.398 173.789 175.328 -0.235 0.000 1.294 125 H CA -1.054 54.766 56.048 -0.379 0.000 1.141 125 H CB 0.797 30.034 29.762 -0.874 0.000 1.872 125 H HN 0.151 nan 8.280 nan 0.000 0.541 126 I N 2.222 122.665 120.570 -0.212 0.000 2.406 126 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 126 I C -0.257 175.858 176.117 -0.003 0.000 0.999 126 I CA -0.811 60.418 61.300 -0.118 0.000 1.124 126 I CB 1.552 39.461 38.000 -0.153 0.000 1.289 126 I HN 0.388 nan 8.210 nan 0.000 0.441 127 N N 7.450 126.240 118.700 0.151 0.000 2.514 127 N HA 0.528 5.268 4.740 -0.000 0.000 0.277 127 N C -0.725 174.903 175.510 0.196 0.000 1.126 127 N CA -0.033 53.159 53.050 0.237 0.000 0.978 127 N CB 2.090 40.793 38.487 0.360 0.000 1.106 127 N HN 0.433 nan 8.380 nan 0.000 0.461 128 I N 0.653 121.349 120.570 0.210 0.000 2.647 128 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 128 I C -0.353 175.887 176.117 0.204 0.000 1.078 128 I CA -0.592 60.787 61.300 0.131 0.000 1.048 128 I CB 2.093 40.124 38.000 0.053 0.000 1.239 128 I HN 0.231 nan 8.210 nan 0.000 0.421 129 S N 5.597 121.363 115.700 0.110 0.000 2.552 129 S HA 0.580 5.050 4.470 -0.000 0.000 0.314 129 S C -0.861 173.635 174.600 -0.173 0.000 1.099 129 S CA -0.444 57.756 58.200 0.001 0.000 1.070 129 S CB 1.643 64.908 63.200 0.108 0.000 0.998 129 S HN 0.393 nan 8.310 nan 0.000 0.474 130 L N 4.226 125.252 121.223 -0.328 0.000 2.307 130 L HA 0.792 5.132 4.340 -0.000 0.000 0.284 130 L C -1.782 174.827 176.870 -0.435 0.000 1.023 130 L CA -0.151 54.536 54.840 -0.255 0.000 0.810 130 L CB 0.367 42.343 42.059 -0.139 0.000 1.231 130 L HN 0.513 nan 8.230 nan 0.000 0.423 131 F N 4.171 124.147 119.950 0.044 0.000 2.563 131 F HA 0.941 5.468 4.527 -0.001 0.000 0.316 131 F C 0.238 176.088 175.800 0.084 0.000 1.076 131 F CA -0.058 57.998 58.000 0.093 0.000 0.921 131 F CB 2.077 41.190 39.000 0.189 0.000 1.209 131 F HN 0.784 nan 8.300 nan 0.000 0.462 132 A N 1.664 124.616 122.820 0.220 0.000 2.489 132 A HA 0.551 4.870 4.320 -0.000 0.000 0.293 132 A C -1.301 176.320 177.584 0.061 0.000 1.004 132 A CA -1.097 51.018 52.037 0.129 0.000 0.626 132 A CB 1.086 20.149 19.000 0.105 0.000 1.345 132 A HN 0.840 nan 8.150 nan 0.000 0.447 133 R N 0.355 120.871 120.500 0.027 0.000 2.522 133 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 133 R C 1.047 177.343 176.300 -0.005 0.000 1.032 133 R CA 1.588 57.678 56.100 -0.015 0.000 1.049 133 R CB 0.038 30.311 30.300 -0.046 0.000 0.956 133 R HN 2.529 nan 8.270 nan 0.000 0.422 134 G N 3.843 112.635 108.800 -0.014 0.000 2.175 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 134 G C 0.081 174.966 174.900 -0.025 0.000 0.982 134 G CA 0.150 45.241 45.100 -0.015 0.000 0.641 134 G HN 0.587 nan 8.290 nan 0.000 0.527 135 I N 1.929 122.486 120.570 -0.023 0.000 2.371 135 I HA 0.241 4.410 4.170 -0.000 0.000 0.282 135 I C 1.017 177.117 176.117 -0.030 0.000 1.031 135 I CA -0.994 60.276 61.300 -0.051 0.000 1.180 135 I CB 1.079 39.037 38.000 -0.071 0.000 1.336 135 I HN -0.052 nan 8.210 nan 0.000 0.467 136 N N 5.315 123.988 118.700 -0.044 0.000 2.120 136 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 136 N C 0.393 175.894 175.510 -0.015 0.000 1.024 136 N CA 1.425 54.460 53.050 -0.025 0.000 0.852 136 N CB 0.649 39.117 38.487 -0.032 0.000 1.003 136 N HN 0.509 nan 8.380 nan 0.000 0.424 137 I N 1.596 122.121 120.570 -0.074 0.000 2.569 137 I HA 0.077 4.246 4.170 -0.000 0.000 0.290 137 I C -0.384 175.567 176.117 -0.277 0.000 1.088 137 I CA -0.890 60.344 61.300 -0.110 0.000 1.047 137 I CB 1.510 39.409 38.000 -0.169 0.000 1.237 137 I HN 0.134 nan 8.210 nan 0.000 0.421 138 H N 6.595 125.452 119.070 -0.355 0.000 2.929 138 H HA 0.172 4.728 4.556 -0.001 0.000 0.358 138 H C -1.300 173.617 175.328 -0.686 0.000 1.111 138 H CA -0.141 55.480 56.048 -0.711 0.000 1.409 138 H CB 0.370 29.237 29.762 -1.492 0.000 1.373 138 H HN 0.465 nan 8.280 nan 0.000 0.610 139 L N 2.908 123.731 121.223 -0.667 0.000 2.309 139 L HA 0.244 4.583 4.340 -0.000 0.000 0.282 139 L C 0.381 177.005 176.870 -0.411 0.000 1.036 139 L CA -0.660 53.792 54.840 -0.647 0.000 0.806 139 L CB 0.999 42.477 42.059 -0.969 0.000 1.220 139 L HN 0.564 nan 8.230 nan 0.000 0.429 140 H N 1.237 120.312 119.070 0.008 0.000 2.459 140 H HA 0.503 5.059 4.556 -0.001 0.000 0.332 140 H C -0.436 175.177 175.328 0.475 0.000 1.094 140 H CA -0.167 56.034 56.048 0.254 0.000 1.224 140 H CB 2.225 32.152 29.762 0.275 0.000 1.449 140 H HN 0.527 nan 8.280 nan 0.000 0.484 141 T N 2.273 117.191 114.554 0.606 0.000 2.787 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 141 T C -0.949 174.039 174.700 0.480 0.000 1.221 141 T CA -0.768 61.630 62.100 0.497 0.000 1.006 141 T CB 1.806 70.873 68.868 0.331 0.000 1.328 141 T HN 0.610 nan 8.240 nan 0.000 0.509 142 R N 1.057 121.798 120.500 0.402 0.000 2.686 142 R HA 0.612 4.951 4.340 -0.000 0.000 0.283 142 R C -1.301 174.893 176.300 -0.175 0.000 0.978 142 R CA -0.839 55.337 56.100 0.128 0.000 0.897 142 R CB 2.154 32.507 30.300 0.089 0.000 1.192 142 R HN 0.528 nan 8.270 nan 0.000 0.457 143 L N 3.122 124.035 121.223 -0.515 0.000 2.287 143 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 143 L C -1.489 174.891 176.870 -0.816 0.000 1.022 143 L CA -0.551 53.705 54.840 -0.974 0.000 0.814 143 L CB 0.605 41.973 42.059 -1.152 0.000 1.217 143 L HN 0.571 nan 8.230 nan 0.000 0.420 144 Y N 3.555 123.512 120.300 -0.571 0.000 2.549 144 Y HA 0.535 5.085 4.550 -0.001 0.000 0.339 144 Y C -0.635 174.944 175.900 -0.535 0.000 1.053 144 Y CA -0.371 57.494 58.100 -0.392 0.000 1.105 144 Y CB 1.868 40.274 38.460 -0.089 0.000 1.258 144 Y HN 0.367 nan 8.280 nan 0.000 0.478 145 F N 1.109 121.092 119.950 0.055 0.000 2.436 145 F HA 0.217 4.743 4.527 -0.000 0.000 0.340 145 F C 1.036 176.902 175.800 0.110 0.000 1.113 145 F CA -1.227 56.748 58.000 -0.043 0.000 1.022 145 F CB 0.991 39.808 39.000 -0.306 0.000 1.128 145 F HN 0.566 nan 8.300 nan 0.000 0.466 146 D N 0.378 120.984 120.400 0.344 0.000 2.263 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 146 D C 0.829 177.262 176.300 0.223 0.000 0.971 146 D CA 1.126 55.275 54.000 0.248 0.000 0.867 146 D CB -0.556 40.369 40.800 0.209 0.000 0.929 146 D HN 0.594 nan 8.370 nan 0.000 0.492 147 D N -0.147 120.424 120.400 0.284 0.000 2.325 147 D HA -0.036 4.604 4.640 -0.000 0.000 0.234 147 D C 0.234 176.618 176.300 0.139 0.000 1.122 147 D CA -0.034 54.081 54.000 0.190 0.000 0.850 147 D CB -0.185 40.734 40.800 0.199 0.000 0.921 147 D HN 0.146 nan 8.370 nan 0.000 0.513 148 E N -0.042 120.248 120.200 0.150 0.000 3.306 148 E HA 0.292 4.642 4.350 -0.000 0.000 0.197 148 E C 1.155 177.810 176.600 0.092 0.000 0.980 148 E CA -0.199 56.268 56.400 0.112 0.000 1.259 148 E CB 0.933 30.718 29.700 0.143 0.000 1.112 148 E HN 0.266 nan 8.360 nan 0.000 0.458 149 A N 1.014 123.880 122.820 0.076 0.000 1.896 149 A HA -0.334 3.985 4.320 -0.000 0.000 0.220 149 A C 2.143 179.745 177.584 0.030 0.000 1.206 149 A CA 1.830 53.895 52.037 0.048 0.000 0.647 149 A CB -0.366 18.659 19.000 0.041 0.000 0.828 149 A HN 0.278 nan 8.150 nan 0.000 0.455 150 Q N -1.181 118.637 119.800 0.031 0.000 2.077 150 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 150 Q C 2.467 178.480 176.000 0.021 0.000 0.989 150 Q CA 1.811 57.627 55.803 0.021 0.000 0.853 150 Q CB -0.382 28.367 28.738 0.019 0.000 0.907 150 Q HN 0.734 nan 8.270 nan 0.000 0.418 151 A N 1.035 123.876 122.820 0.035 0.000 1.897 151 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 151 A C 1.705 179.309 177.584 0.033 0.000 1.181 151 A CA 1.368 53.432 52.037 0.045 0.000 0.620 151 A CB -0.447 18.596 19.000 0.072 0.000 0.821 151 A HN 0.320 nan 8.150 nan 0.000 0.443 152 N N 0.901 119.614 118.700 0.022 0.000 2.149 152 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 152 N C 1.765 177.224 175.510 -0.086 0.000 1.019 152 N CA 1.560 54.569 53.050 -0.068 0.000 0.857 152 N CB -0.584 37.856 38.487 -0.078 0.000 0.997 152 N HN 0.485 nan 8.380 nan 0.000 0.426 153 A N 1.039 123.836 122.820 -0.037 0.000 1.969 153 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 153 A C 1.967 179.534 177.584 -0.028 0.000 1.169 153 A CA 1.201 53.218 52.037 -0.033 0.000 0.635 153 A CB -0.035 18.956 19.000 -0.014 0.000 0.810 153 A HN 0.060 nan 8.150 nan 0.000 0.445 154 K N -0.930 119.460 120.400 -0.017 0.000 2.379 154 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 154 K C 0.534 177.130 176.600 -0.007 0.000 1.031 154 K CA -0.025 56.258 56.287 -0.007 0.000 1.037 154 K CB -1.055 31.449 32.500 0.006 0.000 0.824 154 K HN 0.449 nan 8.250 nan 0.000 0.516 155 C N 4.798 124.087 119.300 -0.019 0.000 2.590 155 C HA 0.049 4.508 4.460 -0.000 0.000 0.411 155 C C -0.718 174.262 174.990 -0.018 0.000 1.420 155 C CA -1.391 57.623 59.018 -0.006 0.000 1.643 155 C CB 0.316 28.043 27.740 -0.022 0.000 2.528 155 C HN 0.290 nan 8.230 nan 0.000 0.606 156 P HA -0.057 nan 4.420 nan 0.000 0.229 156 P C 1.358 178.647 177.300 -0.018 0.000 1.160 156 P CA 1.212 64.307 63.100 -0.009 0.000 0.777 156 P CB 0.128 31.826 31.700 -0.005 0.000 0.814 157 V N -0.159 119.741 119.914 -0.025 0.000 2.426 157 V HA -0.111 4.009 4.120 -0.000 0.000 0.242 157 V C 2.549 178.650 176.094 0.012 0.000 1.036 157 V CA 0.931 63.203 62.300 -0.046 0.000 1.044 157 V CB -1.097 30.644 31.823 -0.136 0.000 0.688 157 V HN -0.008 nan 8.190 nan 0.000 0.462 158 L N 0.843 122.051 121.223 -0.025 0.000 2.083 158 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 158 L C 2.059 178.913 176.870 -0.027 0.000 1.083 158 L CA 1.851 56.646 54.840 -0.075 0.000 0.752 158 L CB -1.031 40.819 42.059 -0.348 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.433 159 N N -0.840 117.843 118.700 -0.028 0.000 2.550 159 N HA -0.087 4.652 4.740 -0.000 0.000 0.186 159 N C 1.655 177.172 175.510 0.012 0.000 1.110 159 N CA 0.562 53.604 53.050 -0.012 0.000 0.912 159 N CB 0.064 38.541 38.487 -0.017 0.000 0.968 159 N HN 0.405 nan 8.380 nan 0.000 0.448 160 L N 0.882 122.125 121.223 0.033 0.000 2.478 160 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 160 L C 0.552 177.465 176.870 0.072 0.000 1.140 160 L CA 0.262 55.134 54.840 0.052 0.000 0.842 160 L CB 0.047 42.142 42.059 0.061 0.000 0.953 160 L HN 0.037 nan 8.230 nan 0.000 0.452 161 I N 0.042 120.657 120.570 0.075 0.000 2.363 161 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 161 I C 1.343 177.476 176.117 0.027 0.000 1.075 161 I CA -0.035 61.301 61.300 0.061 0.000 1.333 161 I CB 0.819 38.853 38.000 0.056 0.000 1.415 161 I HN 0.155 nan 8.210 nan 0.000 0.502 162 E N 4.078 124.293 120.200 0.024 0.000 2.048 162 E HA -0.211 4.138 4.350 -0.000 0.000 0.202 162 E C 0.365 176.967 176.600 0.003 0.000 1.021 162 E CA 1.354 57.762 56.400 0.013 0.000 0.825 162 E CB 0.137 29.845 29.700 0.012 0.000 0.756 162 E HN 0.571 nan 8.360 nan 0.000 0.454 163 Q N 0.109 119.908 119.800 -0.002 0.000 2.349 163 Q HA 0.106 4.446 4.340 -0.000 0.000 0.254 163 Q C -1.938 174.055 176.000 -0.013 0.000 0.980 163 Q CA -1.685 54.113 55.803 -0.008 0.000 0.924 163 Q CB 1.109 29.840 28.738 -0.012 0.000 1.209 163 Q HN 0.064 nan 8.270 nan 0.000 0.445 164 P HA -0.229 nan 4.420 nan 0.000 0.217 164 P C 0.728 178.017 177.300 -0.019 0.000 1.148 164 P CA 1.473 64.564 63.100 -0.016 0.000 0.834 164 P CB 0.490 32.182 31.700 -0.013 0.000 0.783 165 Q N -0.921 118.867 119.800 -0.019 0.000 2.170 165 Q HA -0.093 4.246 4.340 -0.000 0.000 0.203 165 Q C 2.111 178.094 176.000 -0.028 0.000 0.976 165 Q CA 1.285 57.075 55.803 -0.021 0.000 0.858 165 Q CB -0.655 28.070 28.738 -0.021 0.000 0.907 165 Q HN 0.315 nan 8.270 nan 0.000 0.433 166 R N 0.217 120.697 120.500 -0.033 0.000 2.148 166 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 166 R C 2.056 178.328 176.300 -0.045 0.000 1.088 166 R CA 0.726 56.797 56.100 -0.048 0.000 0.985 166 R CB -0.067 30.201 30.300 -0.054 0.000 0.880 166 R HN 0.232 nan 8.270 nan 0.000 0.451 167 R N 0.821 121.303 120.500 -0.030 0.000 2.115 167 R HA -0.104 4.235 4.340 -0.000 0.000 0.230 167 R C 1.827 178.118 176.300 -0.014 0.000 1.111 167 R CA 1.116 57.199 56.100 -0.028 0.000 0.976 167 R CB -0.074 30.199 30.300 -0.045 0.000 0.870 167 R HN 0.298 nan 8.270 nan 0.000 0.445 168 E N -0.123 120.071 120.200 -0.010 0.000 2.204 168 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 168 E C 1.848 178.469 176.600 0.036 0.000 0.990 168 E CA 1.683 58.090 56.400 0.012 0.000 0.821 168 E CB -0.018 29.685 29.700 0.004 0.000 0.750 168 E HN 0.448 nan 8.360 nan 0.000 0.477 169 T N -1.020 113.538 114.554 0.007 0.000 2.977 169 T HA -0.090 4.259 4.350 -0.000 0.000 0.271 169 T C 1.607 176.379 174.700 0.120 0.000 1.105 169 T CA 0.686 62.784 62.100 -0.003 0.000 1.116 169 T CB -0.124 68.689 68.868 -0.093 0.000 0.878 169 T HN 0.109 nan 8.240 nan 0.000 0.509 170 L N -0.179 121.153 121.223 0.181 0.000 2.592 170 L HA 0.443 4.783 4.340 -0.000 0.000 0.227 170 L C 0.260 177.339 176.870 0.349 0.000 1.127 170 L CA -0.105 54.947 54.840 0.355 0.000 0.884 170 L CB -0.103 42.141 42.059 0.308 0.000 1.065 170 L HN 0.262 nan 8.230 nan 0.000 0.457 171 I N 0.775 121.504 120.570 0.265 0.000 2.304 171 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 171 I C 0.630 176.898 176.117 0.251 0.000 1.018 171 I CA -0.200 61.219 61.300 0.200 0.000 1.260 171 I CB 1.420 39.498 38.000 0.129 0.000 1.390 171 I HN -0.065 nan 8.210 nan 0.000 0.475 172 A N 5.259 128.184 122.820 0.176 0.000 2.401 172 A HA 0.644 4.964 4.320 -0.000 0.000 0.259 172 A C 0.333 178.108 177.584 0.319 0.000 1.103 172 A CA -0.523 51.668 52.037 0.256 0.000 0.789 172 A CB 0.203 19.229 19.000 0.042 0.000 1.035 172 A HN 0.710 nan 8.150 nan 0.000 0.491 173 K N 2.928 123.500 120.400 0.285 0.000 2.262 173 K HA 0.420 4.739 4.320 -0.000 0.000 0.282 173 K C 0.216 176.930 176.600 0.190 0.000 1.066 173 K CA -0.542 55.876 56.287 0.219 0.000 0.901 173 K CB 0.348 32.924 32.500 0.126 0.000 1.089 173 K HN 0.916 nan 8.250 nan 0.000 0.476 174 R N 1.382 121.962 120.500 0.133 0.000 2.570 174 R HA 0.354 4.694 4.340 -0.000 0.000 0.277 174 R C 0.192 176.399 176.300 -0.155 0.000 1.039 174 R CA 0.726 56.680 56.100 -0.244 0.000 1.065 174 R CB -0.211 29.890 30.300 -0.332 0.000 0.964 174 R HN 1.011 nan 8.270 nan 0.000 0.428 175 C N 0.649 119.821 119.300 -0.212 0.000 3.258 175 C HA 0.699 5.159 4.460 -0.000 0.000 0.376 175 C C -0.991 173.920 174.990 -0.132 0.000 1.869 175 C CA -0.967 57.981 59.018 -0.117 0.000 1.189 175 C CB 1.405 29.109 27.740 -0.061 0.000 2.230 175 C HN 0.923 nan 8.230 nan 0.000 0.432 176 E N -0.183 119.971 120.200 -0.078 0.000 2.290 176 E HA 0.675 5.025 4.350 -0.000 0.000 0.274 176 E C -1.955 174.624 176.600 -0.034 0.000 0.889 176 E CA -0.411 55.954 56.400 -0.059 0.000 0.760 176 E CB 2.247 31.917 29.700 -0.049 0.000 1.206 176 E HN 0.656 nan 8.360 nan 0.000 0.419 177 V N 4.918 124.820 119.914 -0.021 0.000 2.407 177 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 177 V C -0.471 175.627 176.094 0.006 0.000 1.018 177 V CA -0.530 61.766 62.300 -0.007 0.000 0.842 177 V CB 1.616 33.437 31.823 -0.004 0.000 0.996 177 V HN 0.959 nan 8.190 nan 0.000 0.426 178 D N 4.479 124.882 120.400 0.004 0.000 2.708 178 D HA -0.195 4.444 4.640 -0.000 0.000 0.236 178 D C 1.279 177.582 176.300 0.005 0.000 1.146 178 D CA 1.361 55.366 54.000 0.008 0.000 0.662 178 D CB -0.768 40.043 40.800 0.018 0.000 1.059 178 D HN 1.390 nan 8.370 nan 0.000 0.428 179 G N 0.324 109.123 108.800 -0.002 0.000 2.168 179 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.257 179 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.257 179 G C 0.263 175.160 174.900 -0.004 0.000 0.997 179 G CA 1.141 46.237 45.100 -0.006 0.000 0.708 179 G HN 0.640 nan 8.290 nan 0.000 0.520 180 K N 0.255 120.655 120.400 0.001 0.000 2.203 180 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 180 K C 0.189 176.783 176.600 -0.010 0.000 0.944 180 K CA -0.440 55.853 56.287 0.011 0.000 0.829 180 K CB 0.930 33.454 32.500 0.040 0.000 1.125 180 K HN -0.004 nan 8.250 nan 0.000 0.430 181 T N 2.162 116.711 114.554 -0.008 0.000 2.784 181 T HA 0.328 4.677 4.350 -0.000 0.000 0.291 181 T C -0.390 174.285 174.700 -0.041 0.000 0.942 181 T CA -0.210 61.854 62.100 -0.059 0.000 1.161 181 T CB 0.647 69.497 68.868 -0.030 0.000 0.885 181 T HN 0.607 nan 8.240 nan 0.000 0.534 182 A N 3.552 126.292 122.820 -0.135 0.000 2.479 182 A HA 0.844 5.163 4.320 -0.000 0.000 0.296 182 A C -1.704 175.778 177.584 -0.170 0.000 1.121 182 A CA -0.891 51.117 52.037 -0.048 0.000 0.743 182 A CB 1.405 20.390 19.000 -0.024 0.000 1.323 182 A HN 0.752 nan 8.150 nan 0.000 0.415 183 Y N -0.319 120.025 120.300 0.074 0.000 2.433 183 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 183 Y C 0.119 176.053 175.900 0.056 0.000 1.026 183 Y CA -0.411 57.753 58.100 0.107 0.000 1.037 183 Y CB 2.123 40.705 38.460 0.204 0.000 1.245 183 Y HN 0.790 nan 8.280 nan 0.000 0.443 184 R N 3.460 124.080 120.500 0.200 0.000 2.294 184 R HA 0.544 4.883 4.340 -0.000 0.000 0.319 184 R C -2.002 174.431 176.300 0.223 0.000 0.984 184 R CA -0.491 55.671 56.100 0.103 0.000 0.861 184 R CB 0.618 30.941 30.300 0.038 0.000 1.104 184 R HN 0.628 nan 8.270 nan 0.000 0.451 185 F N 4.704 124.661 119.950 0.012 0.000 2.577 185 F HA 0.363 4.890 4.527 -0.001 0.000 0.344 185 F C -1.254 174.640 175.800 0.158 0.000 1.145 185 F CA -0.937 57.128 58.000 0.109 0.000 0.996 185 F CB 1.133 40.238 39.000 0.175 0.000 1.248 185 F HN 0.510 nan 8.300 nan 0.000 0.447 186 D N 6.568 126.808 120.400 -0.266 0.000 2.177 186 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 186 D C -0.150 175.931 176.300 -0.365 0.000 1.063 186 D CA 0.108 54.012 54.000 -0.160 0.000 0.867 186 D CB 2.370 43.203 40.800 0.056 0.000 1.168 186 D HN 0.425 nan 8.370 nan 0.000 0.445 187 I N 2.167 122.663 120.570 -0.124 0.000 2.378 187 I HA 0.298 4.467 4.170 -0.000 0.000 0.291 187 I C 0.289 176.470 176.117 0.106 0.000 0.992 187 I CA -0.735 60.514 61.300 -0.085 0.000 1.154 187 I CB 1.226 39.255 38.000 0.049 0.000 1.315 187 I HN -0.026 nan 8.210 nan 0.000 0.448 188 R N 6.784 127.324 120.500 0.067 0.000 2.272 188 R HA 0.429 4.769 4.340 -0.000 0.000 0.323 188 R C 0.585 176.988 176.300 0.171 0.000 1.002 188 R CA -0.515 55.659 56.100 0.124 0.000 0.900 188 R CB 1.444 31.762 30.300 0.030 0.000 1.151 188 R HN 0.684 nan 8.270 nan 0.000 0.507 189 I N 0.723 121.427 120.570 0.224 0.000 2.226 189 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 189 I C 1.101 177.345 176.117 0.210 0.000 1.100 189 I CA 1.606 63.064 61.300 0.264 0.000 1.374 189 I CB 0.066 38.132 38.000 0.110 0.000 1.057 189 I HN 0.524 nan 8.210 nan 0.000 0.413 190 Q N -0.579 119.293 119.800 0.120 0.000 2.416 190 Q HA 0.472 4.811 4.340 -0.000 0.000 0.281 190 Q C -0.266 175.754 176.000 0.033 0.000 1.067 190 Q CA 0.051 55.896 55.803 0.071 0.000 0.809 190 Q CB 2.286 31.052 28.738 0.048 0.000 1.418 190 Q HN 0.311 nan 8.270 nan 0.000 0.411 191 G N 1.956 110.764 108.800 0.013 0.000 2.499 191 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.232 191 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.232 191 G C -0.692 174.193 174.900 -0.025 0.000 1.251 191 G CA -0.061 45.032 45.100 -0.011 0.000 0.917 191 G HN 0.724 nan 8.290 nan 0.000 0.580 192 E N 1.676 121.851 120.200 -0.041 0.000 2.585 192 E HA 0.332 4.682 4.350 -0.000 0.000 0.252 192 E C 1.400 177.962 176.600 -0.063 0.000 0.981 192 E CA 1.371 57.739 56.400 -0.053 0.000 0.943 192 E CB -0.570 29.091 29.700 -0.065 0.000 0.923 192 E HN 2.311 nan 8.360 nan 0.000 0.486 193 G N 4.076 112.840 108.800 -0.060 0.000 2.221 193 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.265 193 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.265 193 G C 0.108 174.961 174.900 -0.079 0.000 1.041 193 G CA 0.565 45.623 45.100 -0.071 0.000 0.807 193 G HN 0.688 nan 8.290 nan 0.000 0.502 194 E N 0.713 120.874 120.200 -0.065 0.000 2.529 194 E HA 0.249 4.599 4.350 -0.000 0.000 0.259 194 E C 0.791 177.292 176.600 -0.166 0.000 0.966 194 E CA 0.423 56.785 56.400 -0.063 0.000 0.937 194 E CB 0.265 29.950 29.700 -0.025 0.000 0.923 194 E HN 0.264 nan 8.360 nan 0.000 0.468 195 T N 3.025 117.414 114.554 -0.276 0.000 2.918 195 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 195 T C -0.123 174.071 174.700 -0.843 0.000 1.045 195 T CA -0.697 61.092 62.100 -0.519 0.000 1.114 195 T CB 0.992 69.497 68.868 -0.605 0.000 0.965 195 T HN 0.261 nan 8.240 nan 0.000 0.540 196 V N 3.901 123.423 119.914 -0.654 0.000 2.521 196 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 196 V C -0.381 175.129 176.094 -0.973 0.000 1.034 196 V CA 0.173 62.081 62.300 -0.653 0.000 1.045 196 V CB -0.486 31.052 31.823 -0.476 0.000 0.974 196 V HN 0.605 nan 8.190 nan 0.000 0.480 197 F N 4.729 124.457 119.950 -0.369 0.000 2.495 197 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 197 F C -0.177 175.454 175.800 -0.282 0.000 1.103 197 F CA -1.008 56.821 58.000 -0.285 0.000 0.949 197 F CB 1.446 40.368 39.000 -0.130 0.000 1.142 197 F HN 0.255 nan 8.300 nan 0.000 0.457 198 F N 0.601 120.740 119.950 0.315 0.000 2.483 198 F HA 0.489 5.016 4.527 -0.001 0.000 0.329 198 F C -0.205 175.653 175.800 0.097 0.000 1.064 198 F CA -0.998 57.136 58.000 0.223 0.000 0.986 198 F CB 1.218 40.408 39.000 0.316 0.000 1.218 198 F HN 0.262 nan 8.300 nan 0.000 0.484 199 D N 1.020 121.585 120.400 0.275 0.000 2.629 199 D HA 0.553 5.193 4.640 -0.000 0.000 0.250 199 D C -1.235 175.091 176.300 0.043 0.000 1.126 199 D CA -0.193 53.812 54.000 0.009 0.000 0.852 199 D CB 1.069 41.886 40.800 0.028 0.000 1.335 199 D HN 0.268 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.939 119.950 -0.019 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 200 F CB 0.000 38.923 39.000 -0.127 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574