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 3pca_1_B 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 1.266 121.837 120.570 0.002 0.000 2.441 2 I HA 0.264 4.433 4.170 -0.000 0.000 0.287 2 I C 0.287 176.405 176.117 0.002 0.000 1.049 2 I CA -0.069 61.233 61.300 0.002 0.000 1.381 2 I CB 0.371 38.373 38.000 0.003 0.000 1.409 2 I HN 0.278 nan 8.210 nan 0.000 0.523 3 E N 5.800 126.001 120.200 0.002 0.000 2.187 3 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 3 E C -0.544 176.057 176.600 0.002 0.000 0.896 3 E CA -0.927 55.474 56.400 0.002 0.000 0.766 3 E CB 2.618 32.319 29.700 0.001 0.000 1.142 3 E HN 0.208 nan 8.360 nan 0.000 0.408 4 L N 1.389 122.613 121.223 0.002 0.000 2.569 4 L HA 0.393 4.733 4.340 -0.000 0.000 0.247 4 L C 0.418 177.288 176.870 0.001 0.000 1.135 4 L CA -0.689 54.152 54.840 0.002 0.000 0.812 4 L CB 0.178 42.239 42.059 0.003 0.000 1.431 4 L HN 0.463 nan 8.230 nan 0.000 0.499 5 L N 1.497 122.721 121.223 0.001 0.000 2.461 5 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 5 L C -1.859 175.012 176.870 0.001 0.000 1.197 5 L CA -1.585 53.255 54.840 0.001 0.000 0.836 5 L CB -0.172 41.887 42.059 0.000 0.000 1.105 5 L HN 0.471 nan 8.230 nan 0.000 0.477 6 P HA 0.116 nan 4.420 nan 0.000 0.275 6 P C -0.628 176.674 177.300 0.003 0.000 1.227 6 P CA -0.521 62.580 63.100 0.002 0.000 0.781 6 P CB 0.634 32.335 31.700 0.001 0.000 0.906 7 E N 1.516 121.719 120.200 0.004 0.000 2.392 7 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 7 E C -0.504 176.101 176.600 0.008 0.000 1.024 7 E CA -0.251 56.153 56.400 0.007 0.000 0.903 7 E CB 0.372 30.079 29.700 0.011 0.000 0.963 7 E HN 0.341 nan 8.360 nan 0.000 0.432 8 T N 6.135 120.694 114.554 0.009 0.000 2.908 8 T HA 0.103 4.452 4.350 -0.000 0.000 0.301 8 T C -2.181 172.528 174.700 0.014 0.000 1.019 8 T CA -0.900 61.205 62.100 0.009 0.000 1.152 8 T CB 0.399 69.271 68.868 0.007 0.000 0.966 8 T HN 0.417 nan 8.240 nan 0.000 0.540 9 P HA 0.214 nan 4.420 nan 0.000 0.271 9 P C -0.181 177.133 177.300 0.023 0.000 1.216 9 P CA -0.394 62.714 63.100 0.013 0.000 0.776 9 P CB 0.548 32.252 31.700 0.006 0.000 0.881 10 S N 1.961 117.680 115.700 0.032 0.000 2.585 10 S HA 0.213 4.683 4.470 -0.000 0.000 0.273 10 S C -0.428 174.194 174.600 0.036 0.000 1.339 10 S CA -0.331 57.902 58.200 0.055 0.000 1.028 10 S CB -0.083 63.157 63.200 0.066 0.000 0.906 10 S HN 0.313 nan 8.310 nan 0.000 0.528 11 Q N 1.226 121.053 119.800 0.046 0.000 2.421 11 Q HA 0.271 4.611 4.340 -0.000 0.000 0.280 11 Q C -0.387 175.642 176.000 0.048 0.000 1.085 11 Q CA -0.638 55.183 55.803 0.030 0.000 0.807 11 Q CB 1.614 30.361 28.738 0.015 0.000 1.405 11 Q HN 0.771 nan 8.270 nan 0.000 0.419 12 T N -0.152 114.421 114.554 0.031 0.000 2.903 12 T HA 0.170 4.520 4.350 -0.000 0.000 0.314 12 T C 1.152 175.874 174.700 0.036 0.000 1.078 12 T CA 0.774 62.899 62.100 0.041 0.000 1.114 12 T CB 0.539 69.413 68.868 0.010 0.000 0.987 12 T HN 0.638 nan 8.240 nan 0.000 0.548 13 A N 3.155 126.009 122.820 0.057 0.000 2.066 13 A HA 0.477 4.797 4.320 -0.000 0.000 0.218 13 A C 1.470 179.021 177.584 -0.055 0.000 1.157 13 A CA 1.041 53.071 52.037 -0.012 0.000 0.670 13 A CB -1.399 17.596 19.000 -0.007 0.000 0.804 13 A HN 2.003 nan 8.150 nan 0.000 0.453 14 G N -1.353 107.420 108.800 -0.045 0.000 2.795 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.664 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.664 14 G C -1.345 173.458 174.900 -0.160 0.000 1.381 14 G CA -0.154 44.885 45.100 -0.102 0.000 0.853 14 G HN 0.204 nan 8.290 nan 0.000 0.545 15 P HA 0.028 nan 4.420 nan 0.000 0.225 15 P C 0.732 177.829 177.300 -0.339 0.000 1.156 15 P CA 1.314 64.174 63.100 -0.399 0.000 0.787 15 P CB 0.035 31.341 31.700 -0.656 0.000 0.802 16 Y N -0.998 119.324 120.300 0.036 0.000 2.532 16 Y HA 0.129 4.679 4.550 -0.001 0.000 0.283 16 Y C 2.300 178.181 175.900 -0.032 0.000 1.181 16 Y CA -0.991 57.138 58.100 0.048 0.000 1.256 16 Y CB -1.343 37.123 38.460 0.011 0.000 1.112 16 Y HN -0.229 nan 8.280 nan 0.000 0.521 17 V N 0.425 120.280 119.914 -0.098 0.000 2.363 17 V HA -0.405 3.714 4.120 -0.000 0.000 0.254 17 V C 1.917 177.786 176.094 -0.375 0.000 1.074 17 V CA 2.506 64.609 62.300 -0.327 0.000 1.069 17 V CB -0.249 31.292 31.823 -0.470 0.000 0.659 17 V HN 0.547 nan 8.190 nan 0.000 0.455 18 H N 0.413 119.497 119.070 0.024 0.000 2.352 18 H HA -0.155 4.400 4.556 -0.000 0.000 0.299 18 H C 2.225 177.555 175.328 0.003 0.000 1.097 18 H CA 2.273 58.352 56.048 0.051 0.000 1.311 18 H CB -0.544 29.335 29.762 0.195 0.000 1.377 18 H HN 0.649 nan 8.280 nan 0.000 0.504 19 I N -1.147 119.496 120.570 0.122 0.000 2.423 19 I HA -0.099 4.070 4.170 -0.000 0.000 0.254 19 I C 2.115 178.222 176.117 -0.018 0.000 1.151 19 I CA 1.973 63.303 61.300 0.050 0.000 1.421 19 I CB -0.360 37.667 38.000 0.046 0.000 1.079 19 I HN 0.263 nan 8.210 nan 0.000 0.431 20 G N 1.178 109.937 108.800 -0.068 0.000 2.673 20 G HA2 0.246 4.206 3.960 -0.000 0.000 0.208 20 G HA3 0.246 4.206 3.960 -0.000 0.000 0.208 20 G C 1.448 176.268 174.900 -0.133 0.000 1.128 20 G CA 0.027 45.064 45.100 -0.104 0.000 0.805 20 G HN 0.391 nan 8.290 nan 0.000 0.526 21 L N -0.274 120.829 121.223 -0.200 0.000 2.966 21 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 21 L C 0.784 177.677 176.870 0.038 0.000 1.165 21 L CA 0.223 54.955 54.840 -0.180 0.000 0.978 21 L CB 1.010 42.663 42.059 -0.677 0.000 1.337 21 L HN 0.204 nan 8.230 nan 0.000 0.563 22 A N -0.169 122.654 122.820 0.006 0.000 3.464 22 A HA 0.358 4.678 4.320 -0.000 0.000 0.243 22 A C 0.511 178.027 177.584 -0.113 0.000 1.100 22 A CA -0.345 51.663 52.037 -0.048 0.000 0.957 22 A CB 0.018 19.200 19.000 0.303 0.000 1.340 22 A HN 0.045 nan 8.150 nan 0.000 0.645 23 L N 0.482 121.625 121.223 -0.134 0.000 2.010 23 L HA -0.271 4.068 4.340 -0.000 0.000 0.219 23 L C 2.512 179.311 176.870 -0.119 0.000 1.077 23 L CA 2.605 57.387 54.840 -0.097 0.000 0.773 23 L CB -0.648 41.361 42.059 -0.084 0.000 0.892 23 L HN 0.719 nan 8.230 nan 0.000 0.436 24 E N -0.720 119.340 120.200 -0.233 0.000 2.035 24 E HA -0.333 4.017 4.350 -0.000 0.000 0.204 24 E C 2.207 178.720 176.600 -0.146 0.000 1.025 24 E CA 1.594 57.867 56.400 -0.213 0.000 0.835 24 E CB -0.390 29.104 29.700 -0.344 0.000 0.764 24 E HN 0.542 nan 8.360 nan 0.000 0.457 25 A N 1.319 124.022 122.820 -0.194 0.000 1.986 25 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 25 A C 2.346 179.912 177.584 -0.029 0.000 1.171 25 A CA 1.965 53.899 52.037 -0.172 0.000 0.640 25 A CB -0.575 18.300 19.000 -0.209 0.000 0.811 25 A HN 0.325 nan 8.150 nan 0.000 0.451 26 A N -1.712 121.153 122.820 0.075 0.000 2.067 26 A HA 0.351 4.671 4.320 -0.000 0.000 0.219 26 A C 1.878 179.527 177.584 0.109 0.000 1.158 26 A CA 1.440 53.581 52.037 0.174 0.000 0.661 26 A CB -0.983 18.104 19.000 0.144 0.000 0.801 26 A HN 2.056 nan 8.150 nan 0.000 0.452 27 G N -0.792 108.036 108.800 0.046 0.000 2.248 27 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 27 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 27 G C -0.517 174.386 174.900 0.006 0.000 1.085 27 G CA 0.130 45.245 45.100 0.026 0.000 0.845 27 G HN 0.496 nan 8.290 nan 0.000 0.494 28 N N 0.214 118.909 118.700 -0.010 0.000 2.312 28 N HA 0.660 5.399 4.740 -0.000 0.000 0.296 28 N C -2.517 172.974 175.510 -0.032 0.000 1.193 28 N CA -1.631 51.408 53.050 -0.018 0.000 0.773 28 N CB 2.078 40.557 38.487 -0.013 0.000 1.435 28 N HN 0.064 nan 8.380 nan 0.000 0.484 29 P HA 0.034 nan 4.420 nan 0.000 0.265 29 P C -0.081 177.197 177.300 -0.036 0.000 1.193 29 P CA 0.045 63.128 63.100 -0.028 0.000 0.765 29 P CB 0.072 31.760 31.700 -0.020 0.000 0.823 30 T N 1.259 115.788 114.554 -0.041 0.000 2.881 30 T HA 0.514 4.863 4.350 -0.000 0.000 0.278 30 T C 0.477 175.163 174.700 -0.022 0.000 0.982 30 T CA -0.791 61.282 62.100 -0.044 0.000 0.989 30 T CB 1.266 70.097 68.868 -0.061 0.000 1.058 30 T HN 0.267 nan 8.240 nan 0.000 0.529 31 R N -0.012 120.480 120.500 -0.013 0.000 2.606 31 R HA 0.364 4.704 4.340 -0.000 0.000 0.249 31 R C 0.965 177.272 176.300 0.012 0.000 1.127 31 R CA -0.643 55.458 56.100 0.001 0.000 1.133 31 R CB 0.255 30.558 30.300 0.005 0.000 1.243 31 R HN 0.733 nan 8.270 nan 0.000 0.558 32 D N 0.483 120.894 120.400 0.018 0.000 2.106 32 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 32 D C -0.078 176.247 176.300 0.043 0.000 0.997 32 D CA 1.671 55.687 54.000 0.026 0.000 0.834 32 D CB 0.299 41.114 40.800 0.026 0.000 0.956 32 D HN 0.245 nan 8.370 nan 0.000 0.448 33 Q N 0.370 120.202 119.800 0.053 0.000 2.331 33 Q HA 0.360 4.699 4.340 -0.000 0.000 0.267 33 Q C -0.894 175.161 176.000 0.093 0.000 1.006 33 Q CA -0.507 55.347 55.803 0.085 0.000 0.818 33 Q CB 2.188 30.984 28.738 0.097 0.000 1.276 33 Q HN 0.073 nan 8.270 nan 0.000 0.450 34 E N 2.328 122.604 120.200 0.127 0.000 2.317 34 E HA 0.441 4.791 4.350 -0.000 0.000 0.270 34 E C -0.767 175.980 176.600 0.246 0.000 0.885 34 E CA -0.774 55.712 56.400 0.143 0.000 0.760 34 E CB 2.348 32.105 29.700 0.094 0.000 1.227 34 E HN 0.532 nan 8.360 nan 0.000 0.434 35 I N 2.144 122.866 120.570 0.253 0.000 2.301 35 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 35 I C 0.279 176.680 176.117 0.474 0.000 1.046 35 I CA -0.293 61.188 61.300 0.302 0.000 1.282 35 I CB 0.733 38.824 38.000 0.152 0.000 1.409 35 I HN 0.258 nan 8.210 nan 0.000 0.484 36 W N 5.804 127.186 121.300 0.137 0.000 3.810 36 W HA 0.194 4.854 4.660 -0.001 0.000 0.395 36 W C 0.409 176.968 176.519 0.067 0.000 1.216 36 W CA -0.493 56.908 57.345 0.094 0.000 0.895 36 W CB 1.260 30.779 29.460 0.099 0.000 2.031 36 W HN 0.532 nan 8.180 nan 0.000 0.639 37 N N 1.671 119.996 118.700 -0.626 0.000 2.314 37 N HA 0.033 4.772 4.740 -0.000 0.000 0.200 37 N C -0.353 175.127 175.510 -0.050 0.000 1.135 37 N CA 0.122 52.903 53.050 -0.449 0.000 0.835 37 N CB -0.120 37.982 38.487 -0.642 0.000 0.989 37 N HN 0.121 nan 8.380 nan 0.000 0.478 38 R N 0.347 120.866 120.500 0.031 0.000 2.332 38 R HA 0.336 4.675 4.340 -0.000 0.000 0.306 38 R C 0.321 176.636 176.300 0.025 0.000 1.117 38 R CA -0.404 55.745 56.100 0.081 0.000 1.108 38 R CB 0.214 30.556 30.300 0.069 0.000 1.126 38 R HN 0.005 nan 8.270 nan 0.000 0.548 39 L N 1.284 122.495 121.223 -0.021 0.000 2.179 39 L HA 0.261 4.601 4.340 -0.000 0.000 0.208 39 L C 0.737 177.488 176.870 -0.197 0.000 1.096 39 L CA 1.153 55.874 54.840 -0.200 0.000 0.779 39 L CB -0.133 41.758 42.059 -0.280 0.000 0.922 39 L HN 0.519 nan 8.230 nan 0.000 0.443 40 A N -0.959 121.890 122.820 0.048 0.000 2.374 40 A HA 0.595 4.915 4.320 -0.000 0.000 0.317 40 A C -0.312 177.370 177.584 0.163 0.000 1.094 40 A CA -0.659 51.483 52.037 0.175 0.000 0.765 40 A CB 0.917 20.018 19.000 0.167 0.000 1.268 40 A HN 0.016 nan 8.150 nan 0.000 0.438 41 K N 1.983 122.489 120.400 0.176 0.000 2.118 41 K HA 0.354 4.674 4.320 -0.000 0.000 0.267 41 K C -1.890 174.853 176.600 0.239 0.000 0.991 41 K CA -1.860 54.518 56.287 0.153 0.000 0.916 41 K CB 1.261 33.819 32.500 0.097 0.000 1.041 41 K HN 0.287 nan 8.250 nan 0.000 0.455 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.307 177.613 177.300 0.009 0.000 1.152 42 P CA 1.493 64.622 63.100 0.048 0.000 0.857 42 P CB 0.090 31.788 31.700 -0.003 0.000 0.787 43 D N -1.547 118.893 120.400 0.066 0.000 2.352 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 43 D C 0.182 176.543 176.300 0.101 0.000 1.148 43 D CA -0.202 53.829 54.000 0.051 0.000 0.844 43 D CB -0.391 40.427 40.800 0.031 0.000 0.933 43 D HN 0.025 nan 8.370 nan 0.000 0.507 44 A N 1.879 124.825 122.820 0.210 0.000 2.309 44 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 44 A C -2.298 175.411 177.584 0.208 0.000 1.165 44 A CA -1.323 50.827 52.037 0.188 0.000 0.821 44 A CB 0.629 19.741 19.000 0.186 0.000 1.102 44 A HN 0.068 nan 8.150 nan 0.000 0.500 45 P HA 0.471 nan 4.420 nan 0.000 0.272 45 P C 0.410 177.663 177.300 -0.078 0.000 1.223 45 P CA 0.999 64.096 63.100 -0.005 0.000 0.784 45 P CB 0.954 32.618 31.700 -0.060 0.000 0.923 46 G N 0.659 109.425 108.800 -0.055 0.000 2.479 46 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 46 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 46 G C -1.199 173.700 174.900 -0.002 0.000 1.295 46 G CA -0.758 44.274 45.100 -0.114 0.000 0.922 46 G HN 0.696 nan 8.290 nan 0.000 0.582 47 E N 0.467 120.635 120.200 -0.054 0.000 2.129 47 E HA 0.252 4.602 4.350 -0.000 0.000 0.283 47 E C 0.200 176.817 176.600 0.028 0.000 1.080 47 E CA -0.524 55.887 56.400 0.018 0.000 0.867 47 E CB 0.025 29.707 29.700 -0.031 0.000 1.056 47 E HN 0.488 nan 8.360 nan 0.000 0.404 48 H N 5.316 124.381 119.070 -0.008 0.000 2.886 48 H HA 0.168 4.724 4.556 -0.000 0.000 0.329 48 H C 0.392 175.752 175.328 0.054 0.000 1.044 48 H CA 0.326 56.394 56.048 0.033 0.000 1.456 48 H CB 0.454 30.244 29.762 0.046 0.000 1.464 48 H HN 0.489 nan 8.280 nan 0.000 0.573 49 I N 0.783 121.433 120.570 0.134 0.000 2.969 49 I HA 0.409 4.579 4.170 -0.000 0.000 0.307 49 I C -1.517 174.677 176.117 0.128 0.000 1.149 49 I CA -1.384 60.009 61.300 0.155 0.000 1.008 49 I CB 2.423 40.570 38.000 0.245 0.000 1.232 49 I HN 0.269 nan 8.210 nan 0.000 0.435 50 L N 4.664 125.948 121.223 0.101 0.000 2.313 50 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 50 L C -1.519 175.390 176.870 0.066 0.000 1.013 50 L CA -0.234 54.600 54.840 -0.009 0.000 0.816 50 L CB 1.510 43.535 42.059 -0.058 0.000 1.236 50 L HN 0.623 nan 8.230 nan 0.000 0.419 51 L N 6.504 127.754 121.223 0.046 0.000 2.334 51 L HA 0.697 5.037 4.340 -0.000 0.000 0.276 51 L C -0.892 175.916 176.870 -0.104 0.000 1.014 51 L CA -0.921 53.996 54.840 0.128 0.000 0.815 51 L CB 1.819 44.060 42.059 0.305 0.000 1.268 51 L HN 0.584 nan 8.230 nan 0.000 0.428 52 L N 0.585 121.583 121.223 -0.375 0.000 2.518 52 L HA 1.037 5.377 4.340 -0.000 0.000 0.257 52 L C -0.811 175.389 176.870 -1.117 0.000 0.980 52 L CA -0.254 54.077 54.840 -0.848 0.000 0.837 52 L CB 1.338 43.143 42.059 -0.424 0.000 1.410 52 L HN 0.663 nan 8.230 nan 0.000 0.410 53 G N 1.093 108.930 108.800 -1.604 0.000 2.506 53 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 53 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 53 G C -2.090 172.382 174.900 -0.712 0.000 1.425 53 G CA -0.543 43.986 45.100 -0.953 0.000 0.788 53 G HN 0.766 nan 8.290 nan 0.000 0.490 54 Q N -1.158 118.505 119.800 -0.228 0.000 2.413 54 Q HA 0.675 5.015 4.340 -0.000 0.000 0.276 54 Q C -1.123 174.817 176.000 -0.101 0.000 1.099 54 Q CA -0.969 54.733 55.803 -0.168 0.000 0.814 54 Q CB 3.321 31.908 28.738 -0.252 0.000 1.379 54 Q HN 0.404 nan 8.270 nan 0.000 0.436 55 V N 1.846 121.642 119.914 -0.197 0.000 2.448 55 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 55 V C -1.357 174.523 176.094 -0.357 0.000 1.025 55 V CA -0.778 61.456 62.300 -0.109 0.000 0.859 55 V CB 0.718 32.576 31.823 0.058 0.000 0.988 55 V HN 0.621 nan 8.190 nan 0.000 0.431 56 Y N 2.509 122.847 120.300 0.064 0.000 2.393 56 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 56 Y C 0.368 176.295 175.900 0.044 0.000 0.988 56 Y CA -1.116 57.012 58.100 0.047 0.000 1.078 56 Y CB 1.519 39.985 38.460 0.010 0.000 1.203 56 Y HN 0.843 nan 8.280 nan 0.000 0.453 57 D N 0.089 120.600 120.400 0.184 0.000 2.451 57 D HA 0.209 4.849 4.640 -0.000 0.000 0.259 57 D C 1.434 177.781 176.300 0.077 0.000 1.201 57 D CA -0.461 53.606 54.000 0.112 0.000 1.028 57 D CB 0.499 41.358 40.800 0.099 0.000 1.095 57 D HN 0.643 nan 8.370 nan 0.000 0.539 58 G N -0.907 107.917 108.800 0.040 0.000 2.498 58 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 58 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 58 G C 0.927 175.800 174.900 -0.045 0.000 1.119 58 G CA 0.237 45.341 45.100 0.007 0.000 0.766 58 G HN 0.491 nan 8.290 nan 0.000 0.552 59 N N 0.216 118.857 118.700 -0.100 0.000 2.280 59 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 59 N C 1.641 176.888 175.510 -0.438 0.000 1.109 59 N CA 0.818 53.715 53.050 -0.255 0.000 0.855 59 N CB 0.611 38.931 38.487 -0.279 0.000 0.974 59 N HN 0.378 nan 8.380 nan 0.000 0.482 60 G N 0.574 109.233 108.800 -0.234 0.000 2.157 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 60 G C -0.326 174.607 174.900 0.055 0.000 0.979 60 G CA -0.068 44.955 45.100 -0.128 0.000 0.650 60 G HN 0.542 nan 8.290 nan 0.000 0.529 61 H N -0.434 118.760 119.070 0.207 0.000 2.511 61 H HA 0.600 5.156 4.556 -0.000 0.000 0.346 61 H C 1.026 176.442 175.328 0.146 0.000 1.128 61 H CA -0.925 55.228 56.048 0.174 0.000 1.342 61 H CB 1.058 30.876 29.762 0.094 0.000 1.470 61 H HN 0.190 nan 8.280 nan 0.000 0.546 62 L N 2.361 123.693 121.223 0.183 0.000 2.485 62 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 62 L C -0.259 176.623 176.870 0.020 0.000 1.207 62 L CA -0.314 54.486 54.840 -0.066 0.000 0.855 62 L CB 0.476 42.505 42.059 -0.051 0.000 1.114 62 L HN 0.398 nan 8.230 nan 0.000 0.485 63 V N 4.696 124.598 119.914 -0.020 0.000 2.304 63 V HA 0.207 4.327 4.120 -0.000 0.000 0.269 63 V C 0.943 177.095 176.094 0.097 0.000 1.036 63 V CA -0.315 62.020 62.300 0.058 0.000 0.840 63 V CB 0.766 32.626 31.823 0.060 0.000 1.036 63 V HN 0.703 nan 8.190 nan 0.000 0.466 64 R N 1.844 122.427 120.500 0.138 0.000 2.297 64 R HA 0.041 4.380 4.340 -0.000 0.000 0.197 64 R C 0.468 176.991 176.300 0.371 0.000 0.943 64 R CA 0.612 56.844 56.100 0.220 0.000 1.038 64 R CB 0.162 30.599 30.300 0.228 0.000 0.957 64 R HN 0.836 nan 8.270 nan 0.000 0.484 65 D N -0.482 120.120 120.400 0.336 0.000 2.501 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 65 D C -0.095 176.447 176.300 0.403 0.000 1.198 65 D CA -0.404 53.886 54.000 0.483 0.000 0.830 65 D CB 0.155 41.152 40.800 0.328 0.000 1.014 65 D HN -0.049 nan 8.370 nan 0.000 0.496 66 S N -0.175 115.716 115.700 0.318 0.000 2.592 66 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 66 S C -0.351 174.457 174.600 0.348 0.000 1.326 66 S CA -0.888 57.473 58.200 0.269 0.000 1.024 66 S CB 0.827 64.132 63.200 0.174 0.000 0.921 66 S HN 0.259 nan 8.310 nan 0.000 0.527 67 F N 1.774 121.806 119.950 0.136 0.000 2.556 67 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 67 F C -1.854 174.020 175.800 0.123 0.000 1.106 67 F CA -1.169 56.897 58.000 0.110 0.000 0.911 67 F CB 1.191 40.208 39.000 0.028 0.000 1.190 67 F HN 0.552 nan 8.300 nan 0.000 0.448 68 L N 4.816 125.574 121.223 -0.775 0.000 2.370 68 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 68 L C -1.078 175.303 176.870 -0.814 0.000 1.002 68 L CA -0.543 53.926 54.840 -0.618 0.000 0.818 68 L CB 2.336 44.010 42.059 -0.642 0.000 1.325 68 L HN 0.561 nan 8.230 nan 0.000 0.418 69 E N 1.699 121.660 120.200 -0.399 0.000 2.222 69 E HA 0.679 5.029 4.350 -0.000 0.000 0.267 69 E C -1.263 175.217 176.600 -0.199 0.000 0.884 69 E CA -0.888 55.312 56.400 -0.333 0.000 0.764 69 E CB 3.044 32.734 29.700 -0.016 0.000 1.169 69 E HN 0.394 nan 8.360 nan 0.000 0.413 70 V N -0.254 119.477 119.914 -0.305 0.000 2.769 70 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 70 V C -1.043 175.146 176.094 0.158 0.000 1.061 70 V CA -0.821 61.429 62.300 -0.083 0.000 0.931 70 V CB 2.120 33.837 31.823 -0.177 0.000 1.010 70 V HN 0.834 nan 8.190 nan 0.000 0.433 71 W N 5.882 127.226 121.300 0.074 0.000 2.830 71 W HA 0.679 5.339 4.660 0.000 0.000 0.335 71 W C -1.354 175.308 176.519 0.237 0.000 1.043 71 W CA -0.485 56.992 57.345 0.220 0.000 1.239 71 W CB 2.071 31.687 29.460 0.260 0.000 1.378 71 W HN 1.012 nan 8.180 nan 0.000 0.456 72 Q N 3.872 123.596 119.800 -0.127 0.000 2.418 72 Q HA 0.755 5.095 4.340 -0.000 0.000 0.282 72 Q C -1.355 174.282 176.000 -0.605 0.000 1.044 72 Q CA -0.953 54.691 55.803 -0.266 0.000 0.813 72 Q CB 2.030 30.688 28.738 -0.133 0.000 1.428 72 Q HN 0.371 nan 8.270 nan 0.000 0.402 73 A N 1.403 123.614 122.820 -1.015 0.000 2.313 73 A HA 0.438 4.757 4.320 -0.000 0.000 0.261 73 A C -0.258 176.998 177.584 -0.546 0.000 1.090 73 A CA 0.047 51.425 52.037 -1.099 0.000 0.807 73 A CB 0.043 18.348 19.000 -1.158 0.000 1.055 73 A HN 0.889 nan 8.150 nan 0.000 0.492 74 D N -0.052 120.031 120.400 -0.528 0.000 2.414 74 D HA 0.377 5.017 4.640 -0.000 0.000 0.259 74 D C 1.172 177.106 176.300 -0.611 0.000 1.269 74 D CA 0.186 53.676 54.000 -0.850 0.000 1.028 74 D CB 0.133 40.468 40.800 -0.775 0.000 1.093 74 D HN 0.469 nan 8.370 nan 0.000 0.545 75 A N -0.256 122.199 122.820 -0.608 0.000 1.978 75 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 75 A C 1.502 178.910 177.584 -0.293 0.000 1.170 75 A CA 1.409 53.210 52.037 -0.394 0.000 0.636 75 A CB -0.826 17.974 19.000 -0.334 0.000 0.810 75 A HN 0.532 nan 8.150 nan 0.000 0.448 76 N N -0.447 118.086 118.700 -0.278 0.000 2.370 76 N HA 0.243 4.983 4.740 -0.000 0.000 0.198 76 N C 0.913 176.301 175.510 -0.202 0.000 1.156 76 N CA 0.856 53.786 53.050 -0.200 0.000 0.839 76 N CB 0.019 38.411 38.487 -0.159 0.000 0.989 76 N HN 0.589 nan 8.380 nan 0.000 0.468 77 G N 0.689 109.327 108.800 -0.270 0.000 2.273 77 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.280 77 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.280 77 G C -0.211 174.517 174.900 -0.288 0.000 1.047 77 G CA 0.165 45.092 45.100 -0.288 0.000 0.869 77 G HN 0.444 nan 8.290 nan 0.000 0.502 78 E N -0.847 119.161 120.200 -0.319 0.000 2.210 78 E HA 0.591 4.940 4.350 -0.000 0.000 0.266 78 E C -0.604 175.830 176.600 -0.277 0.000 0.883 78 E CA -1.054 55.217 56.400 -0.214 0.000 0.761 78 E CB 0.947 30.574 29.700 -0.121 0.000 1.156 78 E HN 0.221 nan 8.360 nan 0.000 0.412 79 Y N 2.558 122.796 120.300 -0.103 0.000 2.404 79 Y HA 0.116 4.666 4.550 -0.000 0.000 0.344 79 Y C 0.143 176.033 175.900 -0.016 0.000 0.995 79 Y CA -0.385 57.615 58.100 -0.166 0.000 1.201 79 Y CB 0.965 39.329 38.460 -0.160 0.000 1.151 79 Y HN 0.278 nan 8.280 nan 0.000 0.517 80 Q N 3.970 123.848 119.800 0.131 0.000 2.571 80 Q HA 0.056 4.395 4.340 -0.000 0.000 0.222 80 Q C 0.357 176.535 176.000 0.297 0.000 1.167 80 Q CA -0.202 55.714 55.803 0.188 0.000 0.966 80 Q CB 0.561 29.416 28.738 0.196 0.000 1.274 80 Q HN 0.806 nan 8.270 nan 0.000 0.552 81 D N 0.212 120.834 120.400 0.369 0.000 2.289 81 D HA -0.059 4.581 4.640 -0.000 0.000 0.207 81 D C 0.260 176.730 176.300 0.283 0.000 0.966 81 D CA 0.117 54.388 54.000 0.452 0.000 0.868 81 D CB 0.224 41.269 40.800 0.409 0.000 0.943 81 D HN 0.256 nan 8.370 nan 0.000 0.514 82 A N 0.618 123.560 122.820 0.202 0.000 2.666 82 A HA 0.197 4.516 4.320 -0.000 0.000 0.301 82 A C -0.794 176.881 177.584 0.152 0.000 1.470 82 A CA -0.522 51.604 52.037 0.148 0.000 1.159 82 A CB -1.172 17.887 19.000 0.098 0.000 1.116 82 A HN 0.288 nan 8.150 nan 0.000 0.548 83 Y N 3.594 123.946 120.300 0.086 0.000 2.496 83 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 83 Y C 0.244 176.184 175.900 0.067 0.000 1.080 83 Y CA 0.847 59.000 58.100 0.088 0.000 1.355 83 Y CB 0.292 38.801 38.460 0.082 0.000 1.193 83 Y HN 0.722 nan 8.280 nan 0.000 0.523 84 N N 5.558 124.033 118.700 -0.374 0.000 2.452 84 N HA 0.123 4.863 4.740 -0.000 0.000 0.277 84 N C -0.274 175.066 175.510 -0.283 0.000 1.078 84 N CA -0.506 52.439 53.050 -0.175 0.000 0.947 84 N CB 1.207 39.661 38.487 -0.055 0.000 1.655 84 N HN 0.801 nan 8.380 nan 0.000 0.490 85 L N 1.825 122.974 121.223 -0.124 0.000 2.275 85 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 85 L C 1.527 178.370 176.870 -0.046 0.000 1.119 85 L CA 1.030 55.831 54.840 -0.065 0.000 0.790 85 L CB 0.053 42.139 42.059 0.046 0.000 0.919 85 L HN 0.616 nan 8.230 nan 0.000 0.443 86 E N -0.410 119.768 120.200 -0.037 0.000 2.285 86 E HA -0.041 4.308 4.350 -0.000 0.000 0.194 86 E C 0.291 176.877 176.600 -0.023 0.000 0.997 86 E CA -0.188 56.203 56.400 -0.016 0.000 0.845 86 E CB 0.194 29.892 29.700 -0.002 0.000 0.782 86 E HN 0.437 nan 8.360 nan 0.000 0.491 87 N N 0.352 119.017 118.700 -0.057 0.000 2.441 87 N HA -0.030 4.710 4.740 -0.000 0.000 0.251 87 N C 0.431 175.934 175.510 -0.011 0.000 1.242 87 N CA 0.302 53.328 53.050 -0.041 0.000 0.898 87 N CB 0.914 39.348 38.487 -0.089 0.000 1.100 87 N HN 0.039 nan 8.380 nan 0.000 0.443 88 A N 0.959 123.804 122.820 0.041 0.000 2.072 88 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 88 A C 0.167 177.845 177.584 0.157 0.000 1.156 88 A CA 0.798 52.886 52.037 0.085 0.000 0.701 88 A CB -0.144 18.908 19.000 0.088 0.000 0.816 88 A HN 0.564 nan 8.150 nan 0.000 0.458 89 F N -0.301 119.623 119.950 -0.043 0.000 2.604 89 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 89 F C -1.690 174.071 175.800 -0.066 0.000 1.136 89 F CA -1.179 56.786 58.000 -0.058 0.000 0.989 89 F CB 1.376 40.331 39.000 -0.076 0.000 1.258 89 F HN -0.070 nan 8.300 nan 0.000 0.451 90 N N 3.309 121.429 118.700 -0.968 0.000 2.314 90 N HA 0.221 4.961 4.740 -0.000 0.000 0.294 90 N C -0.075 174.876 175.510 -0.932 0.000 1.029 90 N CA -0.342 52.319 53.050 -0.648 0.000 0.845 90 N CB 2.256 40.473 38.487 -0.450 0.000 1.321 90 N HN 0.584 nan 8.380 nan 0.000 0.481 91 S N 0.815 116.315 115.700 -0.333 0.000 2.481 91 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 91 S C 0.268 174.955 174.600 0.146 0.000 0.996 91 S CA 0.551 58.639 58.200 -0.187 0.000 0.942 91 S CB -0.074 62.929 63.200 -0.329 0.000 0.768 91 S HN 0.494 nan 8.310 nan 0.000 0.520 92 F N 1.030 121.139 119.950 0.266 0.000 2.443 92 F HA 0.662 5.189 4.527 -0.000 0.000 0.335 92 F C 0.345 176.279 175.800 0.223 0.000 1.104 92 F CA -0.516 57.715 58.000 0.384 0.000 1.013 92 F CB 1.245 40.514 39.000 0.448 0.000 1.136 92 F HN -0.006 nan 8.300 nan 0.000 0.470 93 G N 4.887 113.265 108.800 -0.703 0.000 2.684 93 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 93 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 93 G C -1.872 172.527 174.900 -0.834 0.000 1.425 93 G CA -1.081 43.684 45.100 -0.559 0.000 0.822 93 G HN 0.630 nan 8.290 nan 0.000 0.482 94 R N -0.489 119.681 120.500 -0.550 0.000 2.673 94 R HA 0.797 5.137 4.340 -0.000 0.000 0.281 94 R C -1.273 174.495 176.300 -0.887 0.000 0.991 94 R CA -0.737 55.029 56.100 -0.557 0.000 0.896 94 R CB 2.502 32.752 30.300 -0.084 0.000 1.201 94 R HN 0.598 nan 8.270 nan 0.000 0.457 95 T N -0.114 113.905 114.554 -0.892 0.000 2.792 95 T HA 0.789 5.139 4.350 -0.000 0.000 0.303 95 T C -1.813 172.676 174.700 -0.352 0.000 1.310 95 T CA -0.386 61.169 62.100 -0.908 0.000 1.007 95 T CB 1.926 70.449 68.868 -0.575 0.000 1.335 95 T HN 0.733 nan 8.240 nan 0.000 0.504 96 A N 1.154 124.004 122.820 0.050 0.000 2.594 96 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 96 A C -0.167 177.592 177.584 0.291 0.000 1.105 96 A CA -0.504 51.726 52.037 0.322 0.000 0.694 96 A CB 1.255 20.672 19.000 0.696 0.000 1.291 96 A HN 1.096 nan 8.150 nan 0.000 0.410 97 T N -0.319 114.396 114.554 0.269 0.000 2.882 97 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 97 T C 0.482 175.190 174.700 0.014 0.000 0.992 97 T CA 0.277 62.499 62.100 0.202 0.000 1.076 97 T CB 0.669 69.671 68.868 0.223 0.000 0.961 97 T HN 1.465 nan 8.240 nan 0.000 0.490 98 T N 1.010 115.556 114.554 -0.014 0.000 2.916 98 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 98 T C 0.671 175.342 174.700 -0.049 0.000 1.025 98 T CA -0.675 61.345 62.100 -0.134 0.000 1.142 98 T CB -0.055 68.792 68.868 -0.035 0.000 0.947 98 T HN 0.427 nan 8.240 nan 0.000 0.544 99 F N 1.441 121.405 119.950 0.024 0.000 2.451 99 F HA 0.022 4.548 4.527 -0.000 0.000 0.299 99 F C 2.080 177.892 175.800 0.019 0.000 1.101 99 F CA 0.444 58.453 58.000 0.014 0.000 1.436 99 F CB -0.677 38.318 39.000 -0.008 0.000 1.074 99 F HN 0.735 nan 8.300 nan 0.000 0.553 100 D N 0.326 120.817 120.400 0.152 0.000 2.306 100 D HA 0.014 4.654 4.640 -0.000 0.000 0.239 100 D C 2.183 178.524 176.300 0.067 0.000 1.105 100 D CA 0.929 54.988 54.000 0.098 0.000 0.950 100 D CB -0.945 39.899 40.800 0.072 0.000 1.036 100 D HN 0.120 nan 8.370 nan 0.000 0.428 101 A N 0.104 122.950 122.820 0.043 0.000 2.015 101 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 101 A C 1.984 179.578 177.584 0.017 0.000 1.163 101 A CA 1.997 54.049 52.037 0.025 0.000 0.646 101 A CB -1.068 17.938 19.000 0.010 0.000 0.806 101 A HN 0.888 nan 8.150 nan 0.000 0.448 102 G N -0.739 108.079 108.800 0.030 0.000 2.198 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 102 G C -0.120 174.783 174.900 0.005 0.000 1.042 102 G CA 0.575 45.696 45.100 0.035 0.000 0.791 102 G HN 0.805 nan 8.290 nan 0.000 0.502 103 E N 0.071 120.266 120.200 -0.009 0.000 2.183 103 E HA 0.607 4.956 4.350 -0.000 0.000 0.271 103 E C 0.673 177.266 176.600 -0.011 0.000 0.919 103 E CA -1.425 54.920 56.400 -0.092 0.000 0.781 103 E CB 1.023 30.646 29.700 -0.128 0.000 1.140 103 E HN 0.425 nan 8.360 nan 0.000 0.402 104 W N 2.709 124.003 121.300 -0.009 0.000 2.578 104 W HA 0.648 5.308 4.660 -0.000 0.000 0.353 104 W C -0.936 175.562 176.519 -0.035 0.000 1.088 104 W CA -0.904 56.428 57.345 -0.021 0.000 1.235 104 W CB 0.816 30.251 29.460 -0.041 0.000 1.362 104 W HN 0.541 nan 8.180 nan 0.000 0.592 105 T N 0.058 114.781 114.554 0.281 0.000 2.903 105 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 105 T C -1.835 172.954 174.700 0.147 0.000 1.093 105 T CA -0.760 61.408 62.100 0.114 0.000 1.002 105 T CB 2.170 71.025 68.868 -0.022 0.000 1.127 105 T HN 0.421 nan 8.240 nan 0.000 0.488 106 L N 1.874 123.114 121.223 0.027 0.000 2.455 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.264 106 L C -1.221 175.541 176.870 -0.179 0.000 0.968 106 L CA -0.539 54.299 54.840 -0.003 0.000 0.827 106 L CB 2.077 44.206 42.059 0.117 0.000 1.317 106 L HN 0.877 nan 8.230 nan 0.000 0.407 107 H N 2.822 121.920 119.070 0.046 0.000 2.595 107 H HA 0.608 5.164 4.556 -0.000 0.000 0.313 107 H C -0.498 174.864 175.328 0.057 0.000 1.023 107 H CA -0.194 55.897 56.048 0.072 0.000 1.218 107 H CB 1.956 31.765 29.762 0.078 0.000 1.403 107 H HN 0.610 nan 8.280 nan 0.000 0.477 108 T N 1.648 116.278 114.554 0.127 0.000 2.612 108 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 108 T C -1.096 173.597 174.700 -0.011 0.000 1.148 108 T CA -0.409 61.755 62.100 0.107 0.000 1.077 108 T CB 1.148 70.090 68.868 0.123 0.000 1.591 108 T HN 0.372 nan 8.240 nan 0.000 0.479 109 V N 0.298 120.194 119.914 -0.030 0.000 2.864 109 V HA 0.750 4.869 4.120 -0.000 0.000 0.314 109 V C -0.393 175.595 176.094 -0.178 0.000 1.073 109 V CA -1.028 61.147 62.300 -0.208 0.000 0.956 109 V CB 1.611 33.196 31.823 -0.397 0.000 1.023 109 V HN 0.954 nan 8.190 nan 0.000 0.435 110 K N 4.372 124.627 120.400 -0.242 0.000 2.383 110 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 110 K C -2.291 174.097 176.600 -0.354 0.000 1.051 110 K CA -1.522 54.532 56.287 -0.388 0.000 0.974 110 K CB 0.716 32.915 32.500 -0.502 0.000 0.968 110 K HN 0.704 nan 8.250 nan 0.000 0.475 111 P HA 0.036 nan 4.420 nan 0.000 0.271 111 P C -0.132 176.986 177.300 -0.303 0.000 1.216 111 P CA -0.276 62.630 63.100 -0.323 0.000 0.776 111 P CB 0.977 32.498 31.700 -0.298 0.000 0.881 112 G N 1.623 110.235 108.800 -0.312 0.000 2.616 112 G HA2 0.350 4.310 3.960 -0.000 0.000 0.268 112 G HA3 0.350 4.310 3.960 -0.000 0.000 0.268 112 G C -0.389 174.389 174.900 -0.205 0.000 1.213 112 G CA -0.590 44.368 45.100 -0.237 0.000 0.926 112 G HN 0.367 nan 8.290 nan 0.000 0.523 113 V N 0.038 119.875 119.914 -0.130 0.000 2.614 113 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 113 V C 0.603 176.659 176.094 -0.063 0.000 1.049 113 V CA -0.180 62.080 62.300 -0.066 0.000 1.038 113 V CB 0.923 32.728 31.823 -0.030 0.000 0.980 113 V HN 0.739 nan 8.190 nan 0.000 0.481 114 V N 2.053 121.963 119.914 -0.007 0.000 2.876 114 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 114 V C -0.497 175.637 176.094 0.067 0.000 1.085 114 V CA -1.092 61.227 62.300 0.031 0.000 0.945 114 V CB 2.181 34.049 31.823 0.075 0.000 1.017 114 V HN 0.693 nan 8.190 nan 0.000 0.428 115 N N 3.267 121.999 118.700 0.054 0.000 2.508 115 N HA 0.384 5.124 4.740 -0.000 0.000 0.285 115 N C -0.130 175.407 175.510 0.044 0.000 1.144 115 N CA -0.327 52.748 53.050 0.042 0.000 0.978 115 N CB 1.201 39.704 38.487 0.027 0.000 1.180 115 N HN 1.052 nan 8.380 nan 0.000 0.484 116 N N -0.190 118.525 118.700 0.024 0.000 2.366 116 N HA 0.170 4.910 4.740 -0.000 0.000 0.277 116 N C 0.730 176.242 175.510 0.004 0.000 1.275 116 N CA -0.223 52.830 53.050 0.004 0.000 0.964 116 N CB -0.053 38.425 38.487 -0.016 0.000 1.167 116 N HN 0.409 nan 8.380 nan 0.000 0.568 117 A N -0.505 122.310 122.820 -0.008 0.000 1.978 117 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 117 A C 1.906 179.489 177.584 -0.001 0.000 1.170 117 A CA 1.997 54.031 52.037 -0.004 0.000 0.636 117 A CB -1.296 17.697 19.000 -0.011 0.000 0.810 117 A HN 0.897 nan 8.150 nan 0.000 0.448 118 A N -1.699 121.119 122.820 -0.003 0.000 2.302 118 A HA 0.432 4.752 4.320 -0.000 0.000 0.219 118 A C 1.679 179.265 177.584 0.002 0.000 1.243 118 A CA 1.044 53.081 52.037 -0.001 0.000 0.856 118 A CB -1.113 17.886 19.000 -0.003 0.000 0.893 118 A HN 1.869 nan 8.150 nan 0.000 0.491 119 G N -1.422 107.381 108.800 0.005 0.000 2.148 119 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 119 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 119 G C 0.165 175.069 174.900 0.008 0.000 0.981 119 G CA 0.251 45.355 45.100 0.007 0.000 0.670 119 G HN 0.844 nan 8.290 nan 0.000 0.528 120 V N 1.838 121.756 119.914 0.006 0.000 2.465 120 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 120 V C -1.539 174.564 176.094 0.015 0.000 1.045 120 V CA -1.683 60.621 62.300 0.007 0.000 0.938 120 V CB 1.492 33.316 31.823 0.002 0.000 0.986 120 V HN 0.130 nan 8.190 nan 0.000 0.467 121 P HA 0.266 nan 4.420 nan 0.000 0.271 121 P C -0.536 176.792 177.300 0.046 0.000 1.216 121 P CA -0.067 63.051 63.100 0.031 0.000 0.776 121 P CB 0.492 32.206 31.700 0.024 0.000 0.881 122 M N 1.813 121.459 119.600 0.076 0.000 2.423 122 M HA 0.527 5.007 4.480 -0.000 0.000 0.335 122 M C 0.527 176.940 176.300 0.187 0.000 1.177 122 M CA -0.864 54.506 55.300 0.117 0.000 1.038 122 M CB 1.786 34.450 32.600 0.107 0.000 1.641 122 M HN 0.315 nan 8.290 nan 0.000 0.455 123 A N 3.209 126.192 122.820 0.271 0.000 2.425 123 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 123 A C -2.434 175.352 177.584 0.338 0.000 1.077 123 A CA -1.141 51.078 52.037 0.303 0.000 0.781 123 A CB -0.778 18.444 19.000 0.371 0.000 1.020 123 A HN 0.444 nan 8.150 nan 0.000 0.494 124 P HA 0.116 nan 4.420 nan 0.000 0.262 124 P C -0.565 176.814 177.300 0.132 0.000 1.182 124 P CA 1.047 64.210 63.100 0.105 0.000 0.761 124 P CB 0.198 31.916 31.700 0.030 0.000 0.795 125 H N 1.624 120.608 119.070 -0.144 0.000 3.042 125 H HA 0.516 5.071 4.556 -0.000 0.000 0.346 125 H C -1.481 173.700 175.328 -0.246 0.000 1.294 125 H CA -1.001 54.792 56.048 -0.425 0.000 1.141 125 H CB 0.707 29.917 29.762 -0.920 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.167 122.577 120.570 -0.266 0.000 2.433 126 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 126 I C -0.315 175.797 176.117 -0.009 0.000 1.001 126 I CA -0.833 60.376 61.300 -0.152 0.000 1.119 126 I CB 1.642 39.549 38.000 -0.155 0.000 1.289 126 I HN 0.396 nan 8.210 nan 0.000 0.438 127 N N 7.459 126.242 118.700 0.137 0.000 2.499 127 N HA 0.546 5.286 4.740 -0.000 0.000 0.281 127 N C -0.764 174.876 175.510 0.216 0.000 1.098 127 N CA -0.175 53.026 53.050 0.251 0.000 0.979 127 N CB 2.255 40.962 38.487 0.366 0.000 1.121 127 N HN 0.419 nan 8.380 nan 0.000 0.466 128 I N 0.695 121.408 120.570 0.238 0.000 2.608 128 I HA 0.236 4.405 4.170 -0.000 0.000 0.295 128 I C -0.291 175.971 176.117 0.242 0.000 1.049 128 I CA -0.611 60.792 61.300 0.171 0.000 1.063 128 I CB 2.048 40.126 38.000 0.130 0.000 1.248 128 I HN 0.228 nan 8.210 nan 0.000 0.424 129 S N 5.665 121.456 115.700 0.152 0.000 2.605 129 S HA 0.566 5.036 4.470 -0.000 0.000 0.308 129 S C -0.903 173.646 174.600 -0.085 0.000 1.113 129 S CA -0.439 57.800 58.200 0.064 0.000 1.049 129 S CB 1.736 65.060 63.200 0.208 0.000 1.001 129 S HN 0.386 nan 8.310 nan 0.000 0.480 130 L N 4.263 125.328 121.223 -0.263 0.000 2.322 130 L HA 0.801 5.141 4.340 -0.000 0.000 0.281 130 L C -1.813 174.828 176.870 -0.382 0.000 1.014 130 L CA -0.197 54.528 54.840 -0.191 0.000 0.815 130 L CB 0.357 42.344 42.059 -0.120 0.000 1.247 130 L HN 0.523 nan 8.230 nan 0.000 0.421 131 F N 4.042 124.034 119.950 0.071 0.000 2.576 131 F HA 0.935 5.462 4.527 -0.001 0.000 0.313 131 F C 0.191 176.049 175.800 0.097 0.000 1.078 131 F CA -0.067 57.998 58.000 0.108 0.000 0.921 131 F CB 2.055 41.179 39.000 0.207 0.000 1.232 131 F HN 0.769 nan 8.300 nan 0.000 0.459 132 A N 1.554 124.505 122.820 0.218 0.000 2.522 132 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 132 A C -1.336 176.286 177.584 0.064 0.000 1.039 132 A CA -1.061 51.057 52.037 0.134 0.000 0.643 132 A CB 1.129 20.195 19.000 0.111 0.000 1.310 132 A HN 0.795 nan 8.150 nan 0.000 0.436 133 R N 0.108 120.627 120.500 0.032 0.000 2.522 133 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 133 R C 1.198 177.497 176.300 -0.002 0.000 1.032 133 R CA 1.851 57.945 56.100 -0.011 0.000 1.049 133 R CB 0.027 30.304 30.300 -0.039 0.000 0.956 133 R HN 2.441 nan 8.270 nan 0.000 0.422 134 G N 3.917 112.711 108.800 -0.011 0.000 2.195 134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 134 G C 0.141 175.026 174.900 -0.026 0.000 0.984 134 G CA 0.149 45.241 45.100 -0.014 0.000 0.633 134 G HN 0.580 nan 8.290 nan 0.000 0.525 135 I N 1.977 122.532 120.570 -0.025 0.000 2.330 135 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 135 I C 1.022 177.118 176.117 -0.035 0.000 1.025 135 I CA -0.979 60.288 61.300 -0.056 0.000 1.197 135 I CB 1.141 39.094 38.000 -0.078 0.000 1.358 135 I HN -0.061 nan 8.210 nan 0.000 0.467 136 N N 5.310 123.980 118.700 -0.050 0.000 2.142 136 N HA 0.020 4.759 4.740 -0.000 0.000 0.186 136 N C 0.329 175.826 175.510 -0.021 0.000 1.023 136 N CA 1.349 54.381 53.050 -0.031 0.000 0.852 136 N CB 0.579 39.044 38.487 -0.037 0.000 0.998 136 N HN 0.522 nan 8.380 nan 0.000 0.424 137 I N 1.547 122.071 120.570 -0.078 0.000 2.569 137 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 137 I C -0.407 175.542 176.117 -0.280 0.000 1.088 137 I CA -0.904 60.327 61.300 -0.115 0.000 1.047 137 I CB 1.434 39.343 38.000 -0.153 0.000 1.237 137 I HN 0.151 nan 8.210 nan 0.000 0.421 138 H N 6.722 125.568 119.070 -0.374 0.000 2.948 138 H HA 0.172 4.728 4.556 -0.000 0.000 0.351 138 H C -1.372 173.541 175.328 -0.691 0.000 1.079 138 H CA -0.135 55.477 56.048 -0.726 0.000 1.407 138 H CB 0.412 29.254 29.762 -1.532 0.000 1.373 138 H HN 0.467 nan 8.280 nan 0.000 0.605 139 L N 3.374 124.193 121.223 -0.672 0.000 2.295 139 L HA 0.234 4.573 4.340 -0.000 0.000 0.285 139 L C 0.385 177.037 176.870 -0.364 0.000 1.035 139 L CA -0.648 53.819 54.840 -0.621 0.000 0.806 139 L CB 0.972 42.486 42.059 -0.907 0.000 1.214 139 L HN 0.565 nan 8.230 nan 0.000 0.426 140 H N 1.397 120.471 119.070 0.006 0.000 2.458 140 H HA 0.507 5.063 4.556 -0.001 0.000 0.330 140 H C -0.379 175.225 175.328 0.459 0.000 1.111 140 H CA -0.175 56.029 56.048 0.261 0.000 1.245 140 H CB 2.219 32.175 29.762 0.324 0.000 1.456 140 H HN 0.522 nan 8.280 nan 0.000 0.488 141 T N 2.048 116.959 114.554 0.596 0.000 2.754 141 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 141 T C -0.880 174.118 174.700 0.497 0.000 1.205 141 T CA -0.774 61.621 62.100 0.492 0.000 1.009 141 T CB 1.859 70.934 68.868 0.346 0.000 1.368 141 T HN 0.605 nan 8.240 nan 0.000 0.509 142 R N 0.990 121.748 120.500 0.430 0.000 2.686 142 R HA 0.629 4.969 4.340 -0.000 0.000 0.283 142 R C -1.250 174.957 176.300 -0.155 0.000 0.978 142 R CA -0.821 55.383 56.100 0.173 0.000 0.897 142 R CB 2.088 32.474 30.300 0.144 0.000 1.192 142 R HN 0.502 nan 8.270 nan 0.000 0.457 143 L N 3.285 124.212 121.223 -0.494 0.000 2.287 143 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 143 L C -1.465 174.916 176.870 -0.815 0.000 1.022 143 L CA -0.543 53.720 54.840 -0.961 0.000 0.814 143 L CB 0.508 41.870 42.059 -1.161 0.000 1.217 143 L HN 0.579 nan 8.230 nan 0.000 0.420 144 Y N 3.652 123.599 120.300 -0.589 0.000 2.567 144 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 144 Y C -0.559 174.968 175.900 -0.621 0.000 1.106 144 Y CA -0.358 57.486 58.100 -0.427 0.000 1.157 144 Y CB 1.704 40.090 38.460 -0.123 0.000 1.277 144 Y HN 0.374 nan 8.280 nan 0.000 0.490 145 F N 0.942 120.906 119.950 0.023 0.000 2.436 145 F HA 0.212 4.739 4.527 -0.000 0.000 0.340 145 F C 1.001 176.855 175.800 0.090 0.000 1.113 145 F CA -1.204 56.750 58.000 -0.077 0.000 1.022 145 F CB 0.990 39.800 39.000 -0.318 0.000 1.128 145 F HN 0.559 nan 8.300 nan 0.000 0.466 146 D N 0.306 120.902 120.400 0.328 0.000 2.264 146 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 146 D C 0.896 177.328 176.300 0.220 0.000 0.966 146 D CA 1.133 55.277 54.000 0.239 0.000 0.864 146 D CB -0.519 40.403 40.800 0.204 0.000 0.933 146 D HN 0.585 nan 8.370 nan 0.000 0.499 147 D N -0.228 120.342 120.400 0.285 0.000 2.319 147 D HA -0.050 4.589 4.640 -0.000 0.000 0.230 147 D C 0.378 176.763 176.300 0.141 0.000 1.094 147 D CA 0.054 54.170 54.000 0.193 0.000 0.856 147 D CB -0.183 40.739 40.800 0.203 0.000 0.915 147 D HN 0.102 nan 8.370 nan 0.000 0.517 148 E N 0.097 120.391 120.200 0.157 0.000 2.989 148 E HA 0.325 4.675 4.350 -0.000 0.000 0.207 148 E C 1.193 177.852 176.600 0.098 0.000 0.989 148 E CA -0.252 56.220 56.400 0.120 0.000 1.186 148 E CB 0.867 30.665 29.700 0.164 0.000 1.141 148 E HN 0.284 nan 8.360 nan 0.000 0.454 149 A N 0.739 123.607 122.820 0.079 0.000 1.903 149 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 149 A C 2.121 179.725 177.584 0.032 0.000 1.191 149 A CA 1.696 53.763 52.037 0.050 0.000 0.638 149 A CB -0.255 18.771 19.000 0.043 0.000 0.823 149 A HN 0.266 nan 8.150 nan 0.000 0.451 150 Q N -0.966 118.854 119.800 0.032 0.000 2.061 150 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 150 Q C 2.472 178.485 176.000 0.022 0.000 0.984 150 Q CA 1.762 57.578 55.803 0.022 0.000 0.846 150 Q CB -0.396 28.353 28.738 0.018 0.000 0.902 150 Q HN 0.712 nan 8.270 nan 0.000 0.421 151 A N 1.034 123.876 122.820 0.037 0.000 1.898 151 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 151 A C 1.743 179.350 177.584 0.039 0.000 1.181 151 A CA 1.526 53.591 52.037 0.047 0.000 0.620 151 A CB -0.546 18.498 19.000 0.073 0.000 0.819 151 A HN 0.302 nan 8.150 nan 0.000 0.442 152 N N 0.804 119.524 118.700 0.034 0.000 2.094 152 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 152 N C 1.765 177.228 175.510 -0.078 0.000 1.023 152 N CA 1.702 54.725 53.050 -0.046 0.000 0.857 152 N CB -0.620 37.839 38.487 -0.047 0.000 1.013 152 N HN 0.476 nan 8.380 nan 0.000 0.426 153 A N 0.481 123.280 122.820 -0.035 0.000 2.019 153 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 153 A C 1.894 179.458 177.584 -0.033 0.000 1.164 153 A CA 1.274 53.290 52.037 -0.035 0.000 0.644 153 A CB -0.153 18.838 19.000 -0.016 0.000 0.805 153 A HN 0.231 nan 8.150 nan 0.000 0.449 154 K N -1.536 118.851 120.400 -0.021 0.000 2.358 154 K HA 0.129 4.448 4.320 -0.000 0.000 0.197 154 K C -0.002 176.589 176.600 -0.015 0.000 1.025 154 K CA -0.331 55.947 56.287 -0.014 0.000 1.104 154 K CB 0.064 32.564 32.500 -0.001 0.000 0.855 154 K HN 0.406 nan 8.250 nan 0.000 0.531 155 C N 3.336 122.619 119.300 -0.029 0.000 2.633 155 C HA 0.067 4.526 4.460 -0.000 0.000 0.415 155 C C -0.940 174.029 174.990 -0.035 0.000 1.393 155 C CA -1.696 57.310 59.018 -0.021 0.000 1.700 155 C CB 0.470 28.178 27.740 -0.053 0.000 2.541 155 C HN 0.338 nan 8.230 nan 0.000 0.603 156 P HA -0.083 nan 4.420 nan 0.000 0.220 156 P C 1.434 178.708 177.300 -0.043 0.000 1.148 156 P CA 1.319 64.403 63.100 -0.028 0.000 0.803 156 P CB 0.049 31.735 31.700 -0.023 0.000 0.782 157 V N -0.327 119.552 119.914 -0.058 0.000 2.331 157 V HA -0.125 3.995 4.120 -0.000 0.000 0.242 157 V C 2.528 178.599 176.094 -0.038 0.000 1.034 157 V CA 1.053 63.301 62.300 -0.087 0.000 1.027 157 V CB -1.203 30.518 31.823 -0.169 0.000 0.667 157 V HN -0.017 nan 8.190 nan 0.000 0.457 158 L N 0.857 122.032 121.223 -0.080 0.000 2.079 158 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 158 L C 2.101 178.939 176.870 -0.053 0.000 1.081 158 L CA 1.788 56.553 54.840 -0.126 0.000 0.752 158 L CB -1.168 40.664 42.059 -0.378 0.000 0.896 158 L HN 0.382 nan 8.230 nan 0.000 0.433 159 N N -0.862 117.809 118.700 -0.049 0.000 2.512 159 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 159 N C 1.727 177.236 175.510 -0.000 0.000 1.073 159 N CA 0.570 53.604 53.050 -0.025 0.000 0.911 159 N CB 0.101 38.572 38.487 -0.028 0.000 0.964 159 N HN 0.402 nan 8.380 nan 0.000 0.447 160 L N 0.810 122.043 121.223 0.017 0.000 2.313 160 L HA 0.110 4.449 4.340 -0.000 0.000 0.214 160 L C 0.610 177.520 176.870 0.065 0.000 1.119 160 L CA 0.314 55.178 54.840 0.040 0.000 0.809 160 L CB 0.024 42.108 42.059 0.042 0.000 0.933 160 L HN 0.028 nan 8.230 nan 0.000 0.449 161 I N 0.335 120.950 120.570 0.074 0.000 2.406 161 I HA -0.067 4.103 4.170 -0.000 0.000 0.293 161 I C 1.466 177.600 176.117 0.027 0.000 1.101 161 I CA 0.116 61.455 61.300 0.065 0.000 1.334 161 I CB 0.679 38.716 38.000 0.062 0.000 1.421 161 I HN 0.178 nan 8.210 nan 0.000 0.513 162 E N 4.109 124.325 120.200 0.026 0.000 2.065 162 E HA -0.210 4.139 4.350 -0.000 0.000 0.201 162 E C 0.399 177.002 176.600 0.004 0.000 1.016 162 E CA 1.304 57.712 56.400 0.014 0.000 0.818 162 E CB 0.226 29.935 29.700 0.015 0.000 0.749 162 E HN 0.559 nan 8.360 nan 0.000 0.453 163 Q N -0.282 119.518 119.800 -0.000 0.000 2.331 163 Q HA 0.132 4.471 4.340 -0.000 0.000 0.257 163 Q C -1.958 174.035 176.000 -0.012 0.000 0.957 163 Q CA -1.836 53.962 55.803 -0.007 0.000 0.923 163 Q CB 1.297 30.029 28.738 -0.010 0.000 1.212 163 Q HN 0.047 nan 8.270 nan 0.000 0.443 164 P HA -0.217 nan 4.420 nan 0.000 0.217 164 P C 0.724 178.012 177.300 -0.020 0.000 1.151 164 P CA 1.483 64.572 63.100 -0.018 0.000 0.849 164 P CB 0.504 32.195 31.700 -0.015 0.000 0.787 165 Q N -0.993 118.796 119.800 -0.019 0.000 2.226 165 Q HA -0.082 4.257 4.340 -0.000 0.000 0.204 165 Q C 2.118 178.102 176.000 -0.027 0.000 0.975 165 Q CA 1.225 57.015 55.803 -0.021 0.000 0.866 165 Q CB -0.580 28.146 28.738 -0.020 0.000 0.915 165 Q HN 0.298 nan 8.270 nan 0.000 0.440 166 R N 0.172 120.654 120.500 -0.031 0.000 2.148 166 R HA 0.051 4.391 4.340 -0.000 0.000 0.223 166 R C 2.050 178.324 176.300 -0.044 0.000 1.088 166 R CA 0.741 56.814 56.100 -0.044 0.000 0.985 166 R CB -0.049 30.222 30.300 -0.048 0.000 0.880 166 R HN 0.244 nan 8.270 nan 0.000 0.451 167 R N 0.967 121.447 120.500 -0.033 0.000 2.092 167 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 167 R C 1.817 178.101 176.300 -0.026 0.000 1.119 167 R CA 1.204 57.282 56.100 -0.037 0.000 0.970 167 R CB -0.137 30.130 30.300 -0.056 0.000 0.864 167 R HN 0.361 nan 8.270 nan 0.000 0.440 168 E N 0.211 120.401 120.200 -0.016 0.000 2.265 168 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 168 E C 1.823 178.443 176.600 0.034 0.000 0.996 168 E CA 1.551 57.955 56.400 0.007 0.000 0.832 168 E CB -0.132 29.569 29.700 0.003 0.000 0.756 168 E HN 0.464 nan 8.360 nan 0.000 0.491 169 T N -0.872 113.690 114.554 0.013 0.000 3.007 169 T HA -0.052 4.297 4.350 -0.000 0.000 0.270 169 T C 1.684 176.473 174.700 0.149 0.000 1.107 169 T CA 0.569 62.680 62.100 0.018 0.000 1.118 169 T CB -0.117 68.707 68.868 -0.074 0.000 0.889 169 T HN 0.113 nan 8.240 nan 0.000 0.506 170 L N 0.001 121.326 121.223 0.170 0.000 2.592 170 L HA 0.453 4.793 4.340 -0.000 0.000 0.227 170 L C 0.232 177.250 176.870 0.247 0.000 1.127 170 L CA -0.097 54.920 54.840 0.296 0.000 0.884 170 L CB -0.084 42.125 42.059 0.250 0.000 1.065 170 L HN 0.266 nan 8.230 nan 0.000 0.457 171 I N 0.894 121.586 120.570 0.204 0.000 2.307 171 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 171 I C 0.697 176.931 176.117 0.196 0.000 1.021 171 I CA -0.281 61.106 61.300 0.144 0.000 1.224 171 I CB 1.313 39.373 38.000 0.101 0.000 1.376 171 I HN -0.051 nan 8.210 nan 0.000 0.470 172 A N 5.263 128.152 122.820 0.116 0.000 2.440 172 A HA 0.587 4.907 4.320 -0.000 0.000 0.251 172 A C 0.419 178.188 177.584 0.307 0.000 1.089 172 A CA -0.430 51.738 52.037 0.219 0.000 0.779 172 A CB 0.127 19.133 19.000 0.011 0.000 1.022 172 A HN 0.714 nan 8.150 nan 0.000 0.492 173 K N 2.833 123.408 120.400 0.291 0.000 2.262 173 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 173 K C 0.215 176.934 176.600 0.198 0.000 1.066 173 K CA -0.542 55.882 56.287 0.228 0.000 0.901 173 K CB 0.391 32.969 32.500 0.129 0.000 1.089 173 K HN 0.908 nan 8.250 nan 0.000 0.476 174 R N 1.421 121.999 120.500 0.129 0.000 2.537 174 R HA 0.371 4.711 4.340 -0.000 0.000 0.280 174 R C 0.097 176.295 176.300 -0.170 0.000 1.058 174 R CA 0.643 56.570 56.100 -0.289 0.000 1.057 174 R CB -0.269 29.851 30.300 -0.301 0.000 0.973 174 R HN 1.005 nan 8.270 nan 0.000 0.438 175 C N 0.644 119.810 119.300 -0.223 0.000 3.292 175 C HA 0.696 5.156 4.460 -0.000 0.000 0.369 175 C C -1.034 173.875 174.990 -0.135 0.000 1.664 175 C CA -0.996 57.948 59.018 -0.122 0.000 1.204 175 C CB 1.468 29.168 27.740 -0.066 0.000 1.978 175 C HN 0.881 nan 8.230 nan 0.000 0.435 176 E N -0.451 119.700 120.200 -0.082 0.000 2.292 176 E HA 0.716 5.066 4.350 -0.000 0.000 0.272 176 E C -1.836 174.740 176.600 -0.040 0.000 0.881 176 E CA -0.435 55.928 56.400 -0.063 0.000 0.754 176 E CB 2.296 31.965 29.700 -0.053 0.000 1.201 176 E HN 0.663 nan 8.360 nan 0.000 0.425 177 V N 3.969 123.866 119.914 -0.028 0.000 2.409 177 V HA 0.225 4.344 4.120 -0.000 0.000 0.290 177 V C -0.828 175.266 176.094 -0.000 0.000 1.017 177 V CA -0.682 61.609 62.300 -0.015 0.000 0.841 177 V CB 1.393 33.205 31.823 -0.019 0.000 1.003 177 V HN 0.981 nan 8.190 nan 0.000 0.426 178 D N 3.910 124.310 120.400 0.001 0.000 2.699 178 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 178 D C 1.216 177.519 176.300 0.005 0.000 1.136 178 D CA 1.376 55.380 54.000 0.007 0.000 0.668 178 D CB -0.874 39.937 40.800 0.017 0.000 1.060 178 D HN 1.421 nan 8.370 nan 0.000 0.429 179 G N -0.154 108.644 108.800 -0.004 0.000 2.225 179 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 179 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 179 G C 0.178 175.075 174.900 -0.006 0.000 1.024 179 G CA 0.824 45.920 45.100 -0.008 0.000 0.784 179 G HN 0.630 nan 8.290 nan 0.000 0.507 180 K N 0.234 120.631 120.400 -0.004 0.000 2.316 180 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 180 K C 0.359 176.948 176.600 -0.017 0.000 0.934 180 K CA -0.420 55.870 56.287 0.004 0.000 0.802 180 K CB 1.095 33.612 32.500 0.029 0.000 1.171 180 K HN -0.009 nan 8.250 nan 0.000 0.426 181 T N 2.622 117.164 114.554 -0.020 0.000 2.867 181 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 181 T C -0.401 174.267 174.700 -0.054 0.000 0.989 181 T CA 0.359 62.416 62.100 -0.072 0.000 1.159 181 T CB 0.364 69.194 68.868 -0.062 0.000 0.928 181 T HN 0.655 nan 8.240 nan 0.000 0.538 182 A N 3.314 126.050 122.820 -0.140 0.000 2.527 182 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 182 A C -1.860 175.616 177.584 -0.181 0.000 1.117 182 A CA -0.883 51.117 52.037 -0.061 0.000 0.723 182 A CB 1.398 20.374 19.000 -0.040 0.000 1.313 182 A HN 0.732 nan 8.150 nan 0.000 0.411 183 Y N -0.230 120.115 120.300 0.075 0.000 2.421 183 Y HA 0.616 5.166 4.550 -0.000 0.000 0.339 183 Y C 0.142 176.077 175.900 0.059 0.000 0.996 183 Y CA -0.498 57.668 58.100 0.111 0.000 1.046 183 Y CB 2.022 40.607 38.460 0.208 0.000 1.226 183 Y HN 0.798 nan 8.280 nan 0.000 0.445 184 R N 3.373 123.996 120.500 0.205 0.000 2.294 184 R HA 0.562 4.901 4.340 -0.000 0.000 0.319 184 R C -2.017 174.425 176.300 0.236 0.000 0.984 184 R CA -0.449 55.716 56.100 0.108 0.000 0.861 184 R CB 0.597 30.913 30.300 0.027 0.000 1.104 184 R HN 0.631 nan 8.270 nan 0.000 0.451 185 F N 4.743 124.711 119.950 0.029 0.000 2.646 185 F HA 0.357 4.884 4.527 -0.000 0.000 0.364 185 F C -1.260 174.644 175.800 0.174 0.000 1.137 185 F CA -1.138 56.938 58.000 0.126 0.000 1.085 185 F CB 0.946 40.073 39.000 0.211 0.000 1.331 185 F HN 0.544 nan 8.300 nan 0.000 0.472 186 D N 5.838 126.103 120.400 -0.225 0.000 2.210 186 D HA 0.411 5.051 4.640 -0.000 0.000 0.249 186 D C -0.105 175.966 176.300 -0.383 0.000 1.062 186 D CA 0.215 54.125 54.000 -0.150 0.000 0.891 186 D CB 2.112 42.940 40.800 0.047 0.000 1.186 186 D HN 0.400 nan 8.370 nan 0.000 0.432 187 I N 2.197 122.669 120.570 -0.163 0.000 2.378 187 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 187 I C 0.307 176.482 176.117 0.098 0.000 0.992 187 I CA -0.677 60.549 61.300 -0.123 0.000 1.154 187 I CB 1.183 39.186 38.000 0.005 0.000 1.315 187 I HN -0.044 nan 8.210 nan 0.000 0.448 188 R N 6.602 127.142 120.500 0.066 0.000 2.275 188 R HA 0.433 4.773 4.340 -0.000 0.000 0.326 188 R C 0.613 177.019 176.300 0.177 0.000 0.973 188 R CA -0.504 55.674 56.100 0.130 0.000 0.854 188 R CB 1.570 31.886 30.300 0.027 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.783 121.489 120.570 0.227 0.000 2.315 189 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 189 I C 1.120 177.371 176.117 0.223 0.000 1.117 189 I CA 1.484 62.947 61.300 0.272 0.000 1.404 189 I CB 0.073 38.140 38.000 0.111 0.000 1.071 189 I HN 0.506 nan 8.210 nan 0.000 0.419 190 Q N -0.309 119.567 119.800 0.125 0.000 2.418 190 Q HA 0.477 4.817 4.340 -0.000 0.000 0.282 190 Q C -0.322 175.699 176.000 0.035 0.000 1.044 190 Q CA 0.027 55.875 55.803 0.076 0.000 0.813 190 Q CB 2.282 31.051 28.738 0.050 0.000 1.428 190 Q HN 0.286 nan 8.270 nan 0.000 0.402 191 G N 2.004 110.814 108.800 0.016 0.000 2.508 191 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 191 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 191 G C -0.780 174.107 174.900 -0.023 0.000 1.287 191 G CA -0.090 45.005 45.100 -0.009 0.000 0.916 191 G HN 0.733 nan 8.290 nan 0.000 0.574 192 E N 1.603 121.780 120.200 -0.038 0.000 2.493 192 E HA 0.361 4.711 4.350 -0.000 0.000 0.255 192 E C 1.387 177.950 176.600 -0.060 0.000 0.999 192 E CA 1.306 57.676 56.400 -0.049 0.000 0.934 192 E CB -0.499 29.166 29.700 -0.059 0.000 0.940 192 E HN 2.318 nan 8.360 nan 0.000 0.473 193 G N 4.047 112.812 108.800 -0.057 0.000 2.160 193 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.251 193 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.251 193 G C 0.113 174.967 174.900 -0.076 0.000 1.008 193 G CA 0.505 45.565 45.100 -0.067 0.000 0.724 193 G HN 0.683 nan 8.290 nan 0.000 0.514 194 E N 0.996 121.159 120.200 -0.063 0.000 2.558 194 E HA 0.262 4.611 4.350 -0.000 0.000 0.255 194 E C 0.704 177.200 176.600 -0.173 0.000 0.968 194 E CA 0.376 56.737 56.400 -0.064 0.000 0.939 194 E CB 0.222 29.910 29.700 -0.021 0.000 0.921 194 E HN 0.244 nan 8.360 nan 0.000 0.477 195 T N 3.452 117.834 114.554 -0.288 0.000 2.916 195 T HA 0.051 4.401 4.350 -0.000 0.000 0.303 195 T C -0.004 174.173 174.700 -0.872 0.000 1.025 195 T CA -0.628 61.149 62.100 -0.540 0.000 1.142 195 T CB 0.898 69.385 68.868 -0.634 0.000 0.947 195 T HN 0.282 nan 8.240 nan 0.000 0.544 196 V N 4.283 123.818 119.914 -0.632 0.000 2.655 196 V HA 0.203 4.323 4.120 -0.000 0.000 0.300 196 V C -0.295 175.231 176.094 -0.947 0.000 1.044 196 V CA 0.464 62.394 62.300 -0.616 0.000 1.095 196 V CB -0.399 31.147 31.823 -0.463 0.000 0.952 196 V HN 0.633 nan 8.190 nan 0.000 0.485 197 F N 4.444 124.165 119.950 -0.382 0.000 2.551 197 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 197 F C -0.310 175.321 175.800 -0.282 0.000 1.089 197 F CA -0.881 56.935 58.000 -0.306 0.000 0.915 197 F CB 1.548 40.469 39.000 -0.132 0.000 1.186 197 F HN 0.235 nan 8.300 nan 0.000 0.456 198 F N 0.467 120.618 119.950 0.335 0.000 2.523 198 F HA 0.515 5.041 4.527 -0.001 0.000 0.329 198 F C -0.295 175.609 175.800 0.174 0.000 1.061 198 F CA -1.093 57.066 58.000 0.265 0.000 0.967 198 F CB 1.320 40.537 39.000 0.361 0.000 1.218 198 F HN 0.267 nan 8.300 nan 0.000 0.480 199 D N 0.994 121.601 120.400 0.345 0.000 2.649 199 D HA 0.605 5.244 4.640 -0.000 0.000 0.249 199 D C -1.193 175.198 176.300 0.151 0.000 1.112 199 D CA -0.159 53.894 54.000 0.088 0.000 0.850 199 D CB 1.220 42.060 40.800 0.066 0.000 1.399 199 D HN 0.296 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.950 119.950 -0.001 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574