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 3ciu_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 2 L N 4.836 126.065 121.223 0.009 0.000 2.375 2 L HA 0.639 -5.015 4.340 -16.657 0.000 0.271 2 L C 0.840 177.713 176.870 0.004 0.000 1.107 2 L CA -0.062 54.788 54.840 0.015 0.000 0.806 2 L CB 1.677 43.755 42.059 0.031 0.000 1.146 2 L HN 0.713 nan 8.230 nan 0.000 0.447 3 S N 0.558 116.259 115.700 0.001 0.000 2.632 3 S HA 0.272 -5.253 4.470 -16.657 0.000 0.267 3 S C 1.156 175.752 174.600 -0.007 0.000 1.276 3 S CA -0.115 58.083 58.200 -0.004 0.000 0.998 3 S CB 1.577 64.773 63.200 -0.006 0.000 0.953 3 S HN 0.746 nan 8.310 nan 0.000 0.547 4 A N 1.445 124.260 122.820 -0.009 0.000 1.940 4 A HA -0.042 -5.716 4.320 -16.657 0.000 0.219 4 A C 2.240 179.816 177.584 -0.014 0.000 1.176 4 A CA 1.871 53.901 52.037 -0.012 0.000 0.631 4 A CB -1.292 17.701 19.000 -0.010 0.000 0.814 4 A HN 0.930 nan 8.150 nan 0.000 0.446 5 A N -0.124 122.688 122.820 -0.013 0.000 1.933 5 A HA -0.185 -5.860 4.320 -16.657 0.000 0.218 5 A C 1.776 179.350 177.584 -0.016 0.000 1.175 5 A CA 1.833 53.862 52.037 -0.014 0.000 0.628 5 A CB -0.529 18.463 19.000 -0.012 0.000 0.814 5 A HN 0.483 nan 8.150 nan 0.000 0.444 6 D N -0.220 120.172 120.400 -0.013 0.000 2.117 6 D HA -0.108 -5.463 4.640 -16.657 0.000 0.197 6 D C 1.907 178.191 176.300 -0.028 0.000 0.987 6 D CA 1.352 55.345 54.000 -0.011 0.000 0.829 6 D CB -0.215 40.589 40.800 0.006 0.000 0.961 6 D HN 0.500 nan 8.370 nan 0.000 0.460 7 K N 0.239 120.621 120.400 -0.031 0.000 2.103 7 K HA -0.004 -5.678 4.320 -16.657 0.000 0.204 7 K C 2.155 178.717 176.600 -0.062 0.000 1.052 7 K CA 0.949 57.203 56.287 -0.055 0.000 0.945 7 K CB -0.155 32.321 32.500 -0.039 0.000 0.722 7 K HN 0.065 nan 8.250 nan 0.000 0.443 8 G N 1.643 110.419 108.800 -0.040 0.000 2.421 8 G HA2 -0.268 -6.302 3.960 -16.657 0.000 0.216 8 G HA3 -0.268 -6.302 3.960 -16.657 0.000 0.216 8 G C 1.264 176.145 174.900 -0.031 0.000 1.171 8 G CA 0.858 45.939 45.100 -0.032 0.000 0.775 8 G HN 0.193 nan 8.290 nan 0.000 0.543 9 N N 0.414 119.095 118.700 -0.032 0.000 2.069 9 N HA -0.111 -5.365 4.740 -16.657 0.000 0.191 9 N C 2.272 177.762 175.510 -0.033 0.000 1.031 9 N CA 1.191 54.225 53.050 -0.027 0.000 0.852 9 N CB -0.690 37.780 38.487 -0.028 0.000 1.018 9 N HN 0.201 nan 8.380 nan 0.000 0.423 10 V N 1.225 121.090 119.914 -0.081 0.000 2.295 10 V HA -0.207 -6.081 4.120 -16.657 0.000 0.246 10 V C 2.138 178.164 176.094 -0.114 0.000 1.049 10 V CA 1.543 63.744 62.300 -0.164 0.000 1.024 10 V CB -0.389 31.206 31.823 -0.380 0.000 0.648 10 V HN 0.309 nan 8.190 nan 0.000 0.447 11 K N -0.002 120.338 120.400 -0.100 0.000 2.103 11 K HA -0.154 -5.828 4.320 -16.657 0.000 0.207 11 K C 2.253 178.874 176.600 0.036 0.000 1.048 11 K CA 1.508 57.772 56.287 -0.039 0.000 0.930 11 K CB -0.381 32.090 32.500 -0.048 0.000 0.716 11 K HN 0.495 nan 8.250 nan 0.000 0.444 12 A N 1.262 124.097 122.820 0.025 0.000 1.897 12 A HA -0.053 -5.727 4.320 -16.657 0.000 0.215 12 A C 2.347 179.977 177.584 0.076 0.000 1.181 12 A CA 1.617 53.678 52.037 0.041 0.000 0.620 12 A CB -0.637 18.376 19.000 0.022 0.000 0.821 12 A HN 0.318 nan 8.150 nan 0.000 0.443 13 A N -1.601 121.276 122.820 0.095 0.000 1.908 13 A HA -0.209 -5.884 4.320 -16.657 0.000 0.218 13 A C 2.134 179.846 177.584 0.212 0.000 1.181 13 A CA 1.341 53.466 52.037 0.147 0.000 0.627 13 A CB -0.851 18.248 19.000 0.165 0.000 0.818 13 A HN 0.817 nan 8.150 nan 0.000 0.445 14 W N 0.327 121.623 121.300 -0.006 0.000 2.584 14 W HA -0.033 -5.388 4.660 -16.692 0.000 0.264 14 W C 2.073 178.604 176.519 0.019 0.000 1.264 14 W CA 0.802 58.154 57.345 0.011 0.000 1.306 14 W CB -0.064 29.373 29.460 -0.038 0.000 1.110 14 W HN 0.452 nan 8.180 nan 0.000 0.606 15 G N 0.324 109.209 108.800 0.142 0.000 2.471 15 G HA2 -0.218 -6.252 3.960 -16.657 0.000 0.219 15 G HA3 -0.218 -6.252 3.960 -16.657 0.000 0.219 15 G C 1.577 176.488 174.900 0.018 0.000 1.125 15 G CA 0.523 45.659 45.100 0.060 0.000 0.775 15 G HN 0.027 nan 8.290 nan 0.000 0.548 16 K N 0.108 120.524 120.400 0.025 0.000 2.284 16 K HA 0.170 -5.504 4.320 -16.657 0.000 0.198 16 K C 2.506 179.114 176.600 0.013 0.000 1.048 16 K CA 0.157 56.460 56.287 0.027 0.000 0.987 16 K CB -0.002 32.527 32.500 0.049 0.000 0.800 16 K HN 0.255 nan 8.250 nan 0.000 0.486 17 V N 0.843 120.710 119.914 -0.079 0.000 2.358 17 V HA -0.147 -6.021 4.120 -16.657 0.000 0.246 17 V C 1.737 177.728 176.094 -0.172 0.000 1.047 17 V CA 1.736 63.941 62.300 -0.158 0.000 1.035 17 V CB -1.101 30.351 31.823 -0.619 0.000 0.658 17 V HN 0.566 nan 8.190 nan 0.000 0.452 18 G N 0.296 108.951 108.800 -0.243 0.000 2.622 18 G HA2 -0.323 -6.358 3.960 -16.657 0.000 0.307 18 G HA3 -0.323 -6.358 3.960 -16.657 0.000 0.307 18 G C 1.012 175.737 174.900 -0.292 0.000 1.226 18 G CA 0.416 45.396 45.100 -0.200 0.000 0.997 18 G HN 0.974 nan 8.290 nan 0.000 0.551 19 G N -1.061 107.517 108.800 -0.371 0.000 2.744 19 G HA2 0.170 -5.865 3.960 -16.657 0.000 0.211 19 G HA3 0.170 -5.864 3.960 -16.657 0.000 0.211 19 G C 1.078 175.660 174.900 -0.530 0.000 1.143 19 G CA 1.285 46.134 45.100 -0.418 0.000 0.788 19 G HN 0.815 nan 8.290 nan 0.000 0.534 20 H N 0.422 119.242 119.070 -0.416 0.000 2.543 20 H HA 0.277 -5.161 4.556 -16.656 0.000 0.269 20 H C 2.437 177.219 175.328 -0.910 0.000 1.005 20 H CA 0.386 56.005 56.048 -0.716 0.000 1.146 20 H CB 0.039 29.235 29.762 -0.943 0.000 1.353 20 H HN 0.384 nan 8.280 nan 0.000 0.595 21 A N 1.465 123.995 122.820 -0.482 0.000 1.883 21 A HA -0.165 -5.839 4.320 -16.657 0.000 0.217 21 A C 2.695 180.174 177.584 -0.174 0.000 1.186 21 A CA 1.722 53.562 52.037 -0.329 0.000 0.624 21 A CB -0.680 18.209 19.000 -0.185 0.000 0.822 21 A HN 0.444 nan 8.150 nan 0.000 0.444 22 A N -0.665 122.058 122.820 -0.161 0.000 1.933 22 A HA -0.163 -5.837 4.320 -16.657 0.000 0.218 22 A C 1.960 179.487 177.584 -0.096 0.000 1.175 22 A CA 1.610 53.597 52.037 -0.083 0.000 0.628 22 A CB -0.497 18.461 19.000 -0.071 0.000 0.814 22 A HN 0.637 nan 8.150 nan 0.000 0.444 23 E N -1.310 118.759 120.200 -0.218 0.000 2.110 23 E HA -0.186 -5.831 4.350 -16.657 0.000 0.193 23 E C 1.694 178.262 176.600 -0.054 0.000 0.988 23 E CA 1.407 57.694 56.400 -0.189 0.000 0.804 23 E CB -0.208 29.300 29.700 -0.320 0.000 0.745 23 E HN 0.812 nan 8.360 nan 0.000 0.458 24 Y N -0.465 119.780 120.300 -0.091 0.000 2.397 24 Y HA 0.117 -5.309 4.550 -16.626 0.000 0.292 24 Y C 2.402 178.303 175.900 0.001 0.000 1.115 24 Y CA 0.570 58.625 58.100 -0.074 0.000 1.208 24 Y CB -1.092 37.300 38.460 -0.113 0.000 1.046 24 Y HN 0.016 nan 8.280 nan 0.000 0.552 25 G N 0.267 109.158 108.800 0.151 0.000 2.459 25 G HA2 -0.254 -6.289 3.960 -16.657 0.000 0.217 25 G HA3 -0.254 -6.289 3.960 -16.657 0.000 0.217 25 G C 1.966 176.924 174.900 0.096 0.000 1.183 25 G CA 1.384 46.560 45.100 0.128 0.000 0.776 25 G HN 0.443 nan 8.290 nan 0.000 0.552 26 A N 0.405 123.275 122.820 0.084 0.000 1.933 26 A HA -0.007 -5.681 4.320 -16.657 0.000 0.218 26 A C 2.158 179.794 177.584 0.087 0.000 1.175 26 A CA 2.010 54.100 52.037 0.089 0.000 0.628 26 A CB -0.416 18.628 19.000 0.074 0.000 0.814 26 A HN 0.484 nan 8.150 nan 0.000 0.444 27 E N -0.312 119.946 120.200 0.097 0.000 2.150 27 E HA -0.062 -5.707 4.350 -16.657 0.000 0.193 27 E C 2.134 178.764 176.600 0.049 0.000 0.985 27 E CA 0.772 57.227 56.400 0.093 0.000 0.814 27 E CB -0.205 29.585 29.700 0.150 0.000 0.752 27 E HN 0.567 nan 8.360 nan 0.000 0.466 28 A N 0.982 123.830 122.820 0.046 0.000 1.902 28 A HA -0.176 -5.850 4.320 -16.657 0.000 0.217 28 A C 2.131 179.662 177.584 -0.088 0.000 1.181 28 A CA 1.333 53.367 52.037 -0.006 0.000 0.623 28 A CB -0.624 18.391 19.000 0.025 0.000 0.818 28 A HN 0.279 nan 8.150 nan 0.000 0.443 29 L N -1.322 119.837 121.223 -0.106 0.000 2.044 29 L HA -0.109 -5.763 4.340 -16.657 0.000 0.205 29 L C 2.531 179.252 176.870 -0.248 0.000 1.075 29 L CA 1.603 56.247 54.840 -0.327 0.000 0.747 29 L CB -0.952 41.012 42.059 -0.159 0.000 0.903 29 L HN 0.461 nan 8.230 nan 0.000 0.435 30 E N 0.853 121.076 120.200 0.038 0.000 2.114 30 E HA -0.270 -5.914 4.350 -16.657 0.000 0.199 30 E C 2.415 179.046 176.600 0.052 0.000 1.008 30 E CA 1.622 58.098 56.400 0.126 0.000 0.810 30 E CB 0.073 29.827 29.700 0.091 0.000 0.739 30 E HN 0.369 nan 8.360 nan 0.000 0.456 31 R N -0.348 120.137 120.500 -0.024 0.000 2.090 31 R HA -0.062 -5.716 4.340 -16.657 0.000 0.228 31 R C 2.496 178.753 176.300 -0.071 0.000 1.110 31 R CA 1.310 57.379 56.100 -0.052 0.000 0.973 31 R CB -0.249 30.011 30.300 -0.068 0.000 0.869 31 R HN 0.327 nan 8.270 nan 0.000 0.440 32 M N 0.125 119.641 119.600 -0.139 0.000 2.099 32 M HA -0.141 -5.655 4.480 -16.657 0.000 0.262 32 M C 1.329 177.593 176.300 -0.061 0.000 1.067 32 M CA 1.802 57.037 55.300 -0.108 0.000 1.124 32 M CB -0.002 32.393 32.600 -0.341 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.465 120.445 119.950 0.050 0.000 2.186 33 F HA -0.137 -5.601 4.527 -16.651 0.000 0.299 33 F C 2.063 177.878 175.800 0.024 0.000 1.090 33 F CA 1.160 59.184 58.000 0.039 0.000 1.307 33 F CB -0.941 38.049 39.000 -0.018 0.000 1.019 33 F HN 0.125 nan 8.300 nan 0.000 0.489 34 L N -1.077 120.236 121.223 0.149 0.000 2.044 34 L HA -0.155 -5.810 4.340 -16.657 0.000 0.205 34 L C 2.452 179.286 176.870 -0.060 0.000 1.075 34 L CA 1.184 56.051 54.840 0.045 0.000 0.747 34 L CB -0.605 41.464 42.059 0.017 0.000 0.903 34 L HN 0.017 nan 8.230 nan 0.000 0.435 35 S N -0.713 114.878 115.700 -0.181 0.000 2.371 35 S HA -0.005 -5.529 4.470 -16.657 0.000 0.224 35 S C 0.216 174.411 174.600 -0.676 0.000 1.029 35 S CA 0.915 58.806 58.200 -0.515 0.000 0.978 35 S CB -0.075 62.656 63.200 -0.782 0.000 0.833 35 S HN 0.173 nan 8.310 nan 0.000 0.466 36 F N 0.673 120.658 119.950 0.059 0.000 2.552 36 F HA 0.417 -5.055 4.527 -16.664 0.000 0.369 36 F C -2.351 173.512 175.800 0.105 0.000 1.112 36 F CA -2.469 55.574 58.000 0.071 0.000 1.129 36 F CB 1.152 40.189 39.000 0.062 0.000 1.360 36 F HN -0.093 nan 8.300 nan 0.000 0.473 37 P HA -0.177 nan 4.420 nan 0.000 0.218 37 P C 1.714 179.145 177.300 0.218 0.000 1.146 37 P CA 1.752 64.966 63.100 0.191 0.000 0.813 37 P CB -0.070 31.704 31.700 0.124 0.000 0.778 38 T N -3.651 111.035 114.554 0.220 0.000 2.881 38 T HA -0.155 -5.799 4.350 -16.657 0.000 0.270 38 T C 1.616 176.476 174.700 0.267 0.000 1.068 38 T CA 1.856 64.074 62.100 0.197 0.000 1.131 38 T CB -1.808 67.161 68.868 0.168 0.000 0.871 38 T HN 0.240 nan 8.240 nan 0.000 0.479 39 T N -0.778 113.978 114.554 0.336 0.000 3.163 39 T HA 0.177 -5.467 4.350 -16.657 0.000 0.260 39 T C 1.575 176.660 174.700 0.643 0.000 1.156 39 T CA 0.300 62.664 62.100 0.440 0.000 1.072 39 T CB -0.387 68.643 68.868 0.270 0.000 0.937 39 T HN 0.406 nan 8.240 nan 0.000 0.528 40 K N 1.274 121.970 120.400 0.492 0.000 2.365 40 K HA 0.025 -5.649 4.320 -16.657 0.000 0.197 40 K C 2.511 179.273 176.600 0.270 0.000 1.042 40 K CA 1.178 57.679 56.287 0.356 0.000 0.987 40 K CB -0.101 32.493 32.500 0.157 0.000 0.779 40 K HN 0.605 nan 8.250 nan 0.000 0.484 41 T N -2.010 112.664 114.554 0.200 0.000 3.035 41 T HA -0.112 -5.756 4.350 -16.657 0.000 0.268 41 T C 1.461 176.096 174.700 -0.108 0.000 1.109 41 T CA 0.765 62.871 62.100 0.011 0.000 1.119 41 T CB -0.284 68.527 68.868 -0.095 0.000 0.900 41 T HN 0.150 nan 8.240 nan 0.000 0.503 42 Y N 0.353 120.657 120.300 0.006 0.000 2.546 42 Y HA 0.379 -5.064 4.550 -16.655 0.000 0.287 42 Y C 0.259 175.817 175.900 -0.571 0.000 1.158 42 Y CA -0.475 57.458 58.100 -0.278 0.000 1.307 42 Y CB -0.022 38.200 38.460 -0.396 0.000 1.036 42 Y HN 0.242 nan 8.280 nan 0.000 0.532 43 F N 0.423 120.424 119.950 0.086 0.000 2.584 43 F HA 0.339 -5.129 4.527 -16.657 0.000 0.328 43 F C -1.950 173.857 175.800 0.011 0.000 1.407 43 F CA -2.188 55.766 58.000 -0.075 0.000 1.145 43 F CB 0.836 39.562 39.000 -0.456 0.000 1.440 43 F HN -0.132 nan 8.300 nan 0.000 0.580 44 P HA -0.129 nan 4.420 nan 0.000 0.227 44 P C 1.167 178.601 177.300 0.223 0.000 1.161 44 P CA 1.382 64.593 63.100 0.185 0.000 0.788 44 P CB -0.045 31.735 31.700 0.133 0.000 0.822 45 H N -2.767 116.410 119.070 0.178 0.000 2.553 45 H HA 0.200 -5.238 4.556 -16.657 0.000 0.265 45 H C 0.268 175.685 175.328 0.148 0.000 0.964 45 H CA -0.596 55.535 56.048 0.140 0.000 1.156 45 H CB -0.904 28.928 29.762 0.117 0.000 1.411 45 H HN -0.006 nan 8.280 nan 0.000 0.558 46 F N 2.387 122.131 119.950 -0.343 0.000 2.382 46 F HA 0.184 -5.283 4.527 -16.657 0.000 0.331 46 F C 0.614 176.295 175.800 -0.197 0.000 1.121 46 F CA -0.630 57.184 58.000 -0.310 0.000 1.183 46 F CB 0.901 39.685 39.000 -0.359 0.000 1.207 46 F HN 0.023 nan 8.300 nan 0.000 0.555 47 D N 2.471 122.817 120.400 -0.091 0.000 2.316 47 D HA 0.248 -5.106 4.640 -16.657 0.000 0.245 47 D C -0.031 176.223 176.300 -0.076 0.000 1.171 47 D CA 0.188 54.144 54.000 -0.074 0.000 0.856 47 D CB 0.500 41.247 40.800 -0.088 0.000 1.090 47 D HN 0.465 nan 8.370 nan 0.000 0.476 48 L N 2.499 123.659 121.223 -0.106 0.000 2.906 48 L HA 0.165 -5.490 4.340 -16.657 0.000 0.255 48 L C 0.618 177.433 176.870 -0.091 0.000 1.166 48 L CA -0.317 54.415 54.840 -0.179 0.000 0.977 48 L CB 0.128 42.011 42.059 -0.295 0.000 1.313 48 L HN 0.329 nan 8.230 nan 0.000 0.549 49 S N -1.639 114.030 115.700 -0.052 0.000 2.549 49 S HA 0.140 -5.385 4.470 -16.657 0.000 0.279 49 S C 0.064 174.658 174.600 -0.010 0.000 1.321 49 S CA -0.475 57.710 58.200 -0.025 0.000 1.054 49 S CB 0.180 63.368 63.200 -0.021 0.000 0.899 49 S HN 0.198 nan 8.310 nan 0.000 0.497 50 H N 1.735 120.806 119.070 0.002 0.000 3.216 50 H HA 0.335 -5.103 4.556 -16.657 0.000 0.283 50 H C 1.618 176.955 175.328 0.015 0.000 0.921 50 H CA 1.674 57.730 56.048 0.014 0.000 1.419 50 H CB -0.543 29.227 29.762 0.013 0.000 1.460 50 H HN 1.194 nan 8.280 nan 0.000 0.553 51 G N 2.590 111.405 108.800 0.025 0.000 2.130 51 G HA2 -0.303 -6.337 3.960 -16.657 0.000 0.216 51 G HA3 -0.303 -6.337 3.960 -16.657 0.000 0.216 51 G C 0.506 175.418 174.900 0.019 0.000 0.999 51 G CA 0.118 45.232 45.100 0.024 0.000 0.686 51 G HN 0.809 nan 8.290 nan 0.000 0.515 52 S N -0.218 115.492 115.700 0.017 0.000 2.558 52 S HA 0.469 -5.056 4.470 -16.657 0.000 0.291 52 S C 1.887 176.496 174.600 0.015 0.000 1.306 52 S CA 0.832 59.035 58.200 0.006 0.000 1.056 52 S CB 0.806 64.004 63.200 -0.004 0.000 0.836 52 S HN 1.672 nan 8.310 nan 0.000 0.504 53 A N 3.791 126.611 122.820 -0.001 0.000 2.016 53 A HA -0.027 -5.702 4.320 -16.657 0.000 0.217 53 A C 2.104 179.692 177.584 0.007 0.000 1.162 53 A CA 1.336 53.375 52.037 0.004 0.000 0.662 53 A CB -0.622 18.372 19.000 -0.009 0.000 0.812 53 A HN 0.952 nan 8.150 nan 0.000 0.450 54 Q N -0.127 119.659 119.800 -0.023 0.000 2.079 54 Q HA -0.111 -5.766 4.340 -16.657 0.000 0.200 54 Q C 1.870 177.927 176.000 0.094 0.000 0.974 54 Q CA 1.842 57.613 55.803 -0.054 0.000 0.840 54 Q CB -0.153 28.437 28.738 -0.246 0.000 0.898 54 Q HN 0.404 nan 8.270 nan 0.000 0.430 55 V N 0.935 120.930 119.914 0.135 0.000 2.407 55 V HA -0.236 -6.110 4.120 -16.657 0.000 0.248 55 V C 2.080 178.291 176.094 0.196 0.000 1.055 55 V CA 1.911 64.344 62.300 0.222 0.000 1.049 55 V CB -0.403 31.520 31.823 0.167 0.000 0.662 55 V HN 0.222 nan 8.190 nan 0.000 0.455 56 K N 0.801 121.274 120.400 0.123 0.000 2.148 56 K HA -0.013 -5.688 4.320 -16.657 0.000 0.204 56 K C 2.084 178.741 176.600 0.095 0.000 1.050 56 K CA 1.181 57.523 56.287 0.092 0.000 0.942 56 K CB -0.818 31.715 32.500 0.055 0.000 0.724 56 K HN 0.495 nan 8.250 nan 0.000 0.446 57 G N -1.407 107.458 108.800 0.109 0.000 2.464 57 G HA2 -0.229 -6.264 3.960 -16.657 0.000 0.217 57 G HA3 -0.229 -6.263 3.960 -16.657 0.000 0.217 57 G C 1.352 176.353 174.900 0.169 0.000 1.138 57 G CA 0.659 45.824 45.100 0.108 0.000 0.793 57 G HN 0.365 nan 8.290 nan 0.000 0.539 58 H N 0.117 119.272 119.070 0.142 0.000 2.431 58 H HA 0.151 -5.288 4.556 -16.657 0.000 0.295 58 H C 2.656 178.078 175.328 0.157 0.000 1.038 58 H CA 1.310 57.480 56.048 0.203 0.000 1.360 58 H CB -0.192 29.788 29.762 0.364 0.000 1.433 58 H HN 0.187 nan 8.280 nan 0.000 0.536 59 G N 0.133 109.037 108.800 0.174 0.000 2.442 59 G HA2 -0.298 -6.332 3.960 -16.657 0.000 0.219 59 G HA3 -0.298 -6.332 3.960 -16.657 0.000 0.219 59 G C 1.825 176.756 174.900 0.051 0.000 1.141 59 G CA 0.803 45.961 45.100 0.097 0.000 0.763 59 G HN 0.548 nan 8.290 nan 0.000 0.554 60 A N 0.471 123.318 122.820 0.045 0.000 2.019 60 A HA 0.041 -5.633 4.320 -16.657 0.000 0.219 60 A C 2.293 179.893 177.584 0.028 0.000 1.164 60 A CA 1.824 53.881 52.037 0.033 0.000 0.644 60 A CB -0.272 18.744 19.000 0.027 0.000 0.805 60 A HN 0.389 nan 8.150 nan 0.000 0.449 61 K N -0.307 120.082 120.400 -0.018 0.000 2.025 61 K HA -0.082 -5.756 4.320 -16.657 0.000 0.207 61 K C 1.908 178.501 176.600 -0.012 0.000 1.049 61 K CA 1.518 57.781 56.287 -0.040 0.000 0.933 61 K CB -0.393 32.017 32.500 -0.150 0.000 0.714 61 K HN 0.366 nan 8.250 nan 0.000 0.438 62 V N 1.288 121.180 119.914 -0.036 0.000 2.287 62 V HA -0.254 -6.128 4.120 -16.657 0.000 0.248 62 V C 2.383 178.542 176.094 0.109 0.000 1.053 62 V CA 2.111 64.429 62.300 0.030 0.000 1.027 62 V CB -0.938 30.906 31.823 0.034 0.000 0.646 62 V HN 0.326 nan 8.190 nan 0.000 0.447 63 A N 0.043 122.955 122.820 0.153 0.000 2.015 63 A HA 0.093 -5.581 4.320 -16.657 0.000 0.219 63 A C 2.350 180.099 177.584 0.276 0.000 1.163 63 A CA 1.659 53.867 52.037 0.285 0.000 0.646 63 A CB -0.627 18.518 19.000 0.241 0.000 0.806 63 A HN 0.597 nan 8.150 nan 0.000 0.448 64 A N -0.423 122.495 122.820 0.163 0.000 2.014 64 A HA 0.308 -5.366 4.320 -16.657 0.000 0.218 64 A C 2.316 179.977 177.584 0.129 0.000 1.163 64 A CA 1.595 53.717 52.037 0.141 0.000 0.652 64 A CB -0.576 18.479 19.000 0.091 0.000 0.808 64 A HN 0.866 nan 8.150 nan 0.000 0.449 65 A N -0.385 122.501 122.820 0.111 0.000 1.935 65 A HA 0.185 -5.489 4.320 -16.657 0.000 0.214 65 A C 2.017 179.647 177.584 0.076 0.000 1.178 65 A CA 0.980 53.071 52.037 0.090 0.000 0.640 65 A CB -0.417 18.630 19.000 0.078 0.000 0.825 65 A HN 0.416 nan 8.150 nan 0.000 0.447 66 L N -0.976 120.290 121.223 0.071 0.000 2.217 66 L HA -0.098 -5.752 4.340 -16.657 0.000 0.211 66 L C 2.700 179.476 176.870 -0.157 0.000 1.107 66 L CA 1.557 56.385 54.840 -0.020 0.000 0.783 66 L CB -0.446 41.573 42.059 -0.067 0.000 0.919 66 L HN 0.418 nan 8.230 nan 0.000 0.442 67 T N -0.674 113.882 114.554 0.003 0.000 2.951 67 T HA -0.171 -5.815 4.350 -16.657 0.000 0.268 67 T C 1.936 176.656 174.700 0.034 0.000 1.073 67 T CA 1.143 63.267 62.100 0.039 0.000 1.134 67 T CB 0.092 69.192 68.868 0.387 0.000 0.884 67 T HN 0.214 nan 8.240 nan 0.000 0.479 68 K N 0.224 120.679 120.400 0.091 0.000 2.062 68 K HA 0.095 -5.579 4.320 -16.657 0.000 0.205 68 K C 2.451 179.176 176.600 0.209 0.000 1.051 68 K CA 1.017 57.407 56.287 0.171 0.000 0.941 68 K CB -0.356 32.250 32.500 0.176 0.000 0.719 68 K HN 0.303 nan 8.250 nan 0.000 0.440 69 A N 0.741 123.640 122.820 0.132 0.000 1.978 69 A HA -0.122 -5.796 4.320 -16.657 0.000 0.220 69 A C 2.161 179.805 177.584 0.100 0.000 1.170 69 A CA 1.599 53.733 52.037 0.161 0.000 0.636 69 A CB -0.567 18.543 19.000 0.184 0.000 0.810 69 A HN 0.183 nan 8.150 nan 0.000 0.448 70 V N -0.072 119.793 119.914 -0.081 0.000 2.427 70 V HA -0.238 -6.112 4.120 -16.657 0.000 0.248 70 V C 2.283 178.273 176.094 -0.174 0.000 1.051 70 V CA 2.173 64.328 62.300 -0.241 0.000 1.048 70 V CB -0.791 30.785 31.823 -0.413 0.000 0.666 70 V HN 0.654 nan 8.190 nan 0.000 0.456 71 E N -0.607 119.474 120.200 -0.197 0.000 2.204 71 E HA -0.129 -5.774 4.350 -16.657 0.000 0.194 71 E C 0.419 176.658 176.600 -0.602 0.000 0.989 71 E CA 0.937 57.088 56.400 -0.415 0.000 0.824 71 E CB -0.013 29.353 29.700 -0.557 0.000 0.756 71 E HN 0.791 nan 8.360 nan 0.000 0.477 72 H N -0.722 118.348 119.070 -0.001 0.000 2.386 72 H HA 0.222 -5.216 4.556 -16.657 0.000 0.232 72 H C 0.520 175.856 175.328 0.012 0.000 1.416 72 H CA -0.175 55.877 56.048 0.007 0.000 1.285 72 H CB 0.213 29.984 29.762 0.014 0.000 1.625 72 H HN -0.038 nan 8.280 nan 0.000 0.521 73 L N -0.132 121.123 121.223 0.053 0.000 2.376 73 L HA -0.062 -5.716 4.340 -16.657 0.000 0.219 73 L C 1.153 178.051 176.870 0.047 0.000 1.133 73 L CA 1.016 55.888 54.840 0.054 0.000 0.816 73 L CB 0.180 42.241 42.059 0.003 0.000 0.933 73 L HN 0.516 nan 8.230 nan 0.000 0.449 74 D N -0.732 119.693 120.400 0.043 0.000 2.349 74 D HA -0.042 -5.396 4.640 -16.657 0.000 0.215 74 D C 0.091 176.409 176.300 0.030 0.000 1.016 74 D CA 0.683 54.700 54.000 0.029 0.000 0.870 74 D CB 0.430 41.243 40.800 0.022 0.000 0.917 74 D HN 0.176 nan 8.370 nan 0.000 0.524 75 D N 0.250 120.682 120.400 0.053 0.000 2.714 75 D HA 0.124 -5.231 4.640 -16.657 0.000 0.264 75 D C 1.022 177.343 176.300 0.034 0.000 1.231 75 D CA -0.220 53.799 54.000 0.031 0.000 0.802 75 D CB 0.163 40.982 40.800 0.032 0.000 1.319 75 D HN -0.131 nan 8.370 nan 0.000 0.528 76 L N 1.558 122.789 121.223 0.013 0.000 2.109 76 L HA 0.097 -5.557 4.340 -16.657 0.000 0.207 76 L C -0.654 176.199 176.870 -0.028 0.000 1.086 76 L CA 0.846 55.690 54.840 0.005 0.000 0.760 76 L CB -1.017 41.034 42.059 -0.013 0.000 0.910 76 L HN 0.280 nan 8.230 nan 0.000 0.437 77 P HA -0.123 nan 4.420 nan 0.000 0.215 77 P C 1.619 178.937 177.300 0.030 0.000 1.157 77 P CA 1.677 64.688 63.100 -0.149 0.000 0.863 77 P CB -0.169 31.328 31.700 -0.339 0.000 0.787 78 G N -0.057 108.749 108.800 0.010 0.000 2.402 78 G HA2 -0.204 -6.238 3.960 -16.657 0.000 0.216 78 G HA3 -0.204 -6.238 3.960 -16.657 0.000 0.216 78 G C 1.651 176.552 174.900 0.003 0.000 1.162 78 G CA 0.900 46.017 45.100 0.029 0.000 0.777 78 G HN 0.328 nan 8.290 nan 0.000 0.539 79 A N 0.234 123.033 122.820 -0.034 0.000 1.968 79 A HA 0.269 -5.405 4.320 -16.657 0.000 0.217 79 A C 1.848 179.431 177.584 -0.002 0.000 1.169 79 A CA 0.696 52.683 52.037 -0.083 0.000 0.638 79 A CB -0.165 18.765 19.000 -0.117 0.000 0.812 79 A HN 0.335 nan 8.150 nan 0.000 0.446 80 L N 0.026 121.279 121.223 0.050 0.000 3.094 80 L HA 0.185 -5.469 4.340 -16.657 0.000 0.254 80 L C 1.207 178.163 176.870 0.144 0.000 1.298 80 L CA -0.175 54.716 54.840 0.086 0.000 1.050 80 L CB 0.290 42.392 42.059 0.073 0.000 1.420 80 L HN 0.168 nan 8.230 nan 0.000 0.548 81 S N -0.208 115.572 115.700 0.133 0.000 2.387 81 S HA -0.151 -5.675 4.470 -16.657 0.000 0.226 81 S C 1.774 176.394 174.600 0.033 0.000 1.026 81 S CA 0.997 59.271 58.200 0.124 0.000 0.972 81 S CB 0.118 63.374 63.200 0.092 0.000 0.814 81 S HN 0.518 nan 8.310 nan 0.000 0.477 82 E N 0.653 120.882 120.200 0.049 0.000 2.285 82 E HA 0.059 -5.585 4.350 -16.657 0.000 0.194 82 E C 1.568 178.216 176.600 0.079 0.000 0.997 82 E CA 0.343 56.769 56.400 0.043 0.000 0.845 82 E CB 0.011 29.737 29.700 0.043 0.000 0.782 82 E HN 0.410 nan 8.360 nan 0.000 0.491 83 L N -0.078 121.219 121.223 0.123 0.000 2.418 83 L HA 0.011 -5.643 4.340 -16.657 0.000 0.218 83 L C 2.202 179.234 176.870 0.269 0.000 1.125 83 L CA 0.331 55.304 54.840 0.222 0.000 0.835 83 L CB 0.244 42.438 42.059 0.225 0.000 0.953 83 L HN 0.001 nan 8.230 nan 0.000 0.454 84 S N -0.943 114.851 115.700 0.157 0.000 2.470 84 S HA -0.126 -5.650 4.470 -16.657 0.000 0.225 84 S C 1.565 176.198 174.600 0.054 0.000 1.006 84 S CA 0.493 58.763 58.200 0.115 0.000 0.934 84 S CB -0.077 63.162 63.200 0.065 0.000 0.778 84 S HN 0.387 nan 8.310 nan 0.000 0.517 85 D N 1.161 121.576 120.400 0.026 0.000 2.144 85 D HA -0.059 -5.414 4.640 -16.657 0.000 0.199 85 D C 1.762 178.107 176.300 0.074 0.000 0.984 85 D CA 0.747 54.767 54.000 0.033 0.000 0.834 85 D CB 0.031 40.839 40.800 0.014 0.000 0.955 85 D HN 0.270 nan 8.370 nan 0.000 0.465 86 L N -0.195 121.064 121.223 0.060 0.000 2.116 86 L HA 0.021 -5.633 4.340 -16.657 0.000 0.200 86 L C 2.104 178.961 176.870 -0.022 0.000 1.084 86 L CA 1.594 56.423 54.840 -0.019 0.000 0.766 86 L CB -0.788 41.210 42.059 -0.101 0.000 0.930 86 L HN -0.054 nan 8.230 nan 0.000 0.453 87 H N -0.817 118.315 119.070 0.103 0.000 2.489 87 H HA 0.059 -5.378 4.556 -16.655 0.000 0.293 87 H C 1.779 177.187 175.328 0.134 0.000 1.066 87 H CA 1.280 57.411 56.048 0.139 0.000 1.305 87 H CB 0.020 29.930 29.762 0.247 0.000 1.386 87 H HN 0.518 nan 8.280 nan 0.000 0.551 88 A N -0.950 121.992 122.820 0.205 0.000 1.969 88 A HA -0.012 -5.686 4.320 -16.657 0.000 0.205 88 A C 1.928 179.598 177.584 0.142 0.000 1.364 88 A CA 0.504 52.631 52.037 0.149 0.000 0.756 88 A CB -0.262 18.803 19.000 0.108 0.000 0.988 88 A HN 0.511 nan 8.150 nan 0.000 0.490 89 H N -1.086 117.996 119.070 0.020 0.000 2.465 89 H HA 0.151 -5.287 4.556 -16.658 0.000 0.289 89 H C 1.768 177.099 175.328 0.005 0.000 1.022 89 H CA 0.951 57.000 56.048 0.001 0.000 1.340 89 H CB 0.235 29.981 29.762 -0.027 0.000 1.437 89 H HN 0.192 nan 8.280 nan 0.000 0.539 90 K N 0.721 121.077 120.400 -0.073 0.000 2.102 90 K HA 0.046 -5.628 4.320 -16.657 0.000 0.206 90 K C 2.354 178.910 176.600 -0.073 0.000 1.031 90 K CA 0.360 56.568 56.287 -0.131 0.000 0.962 90 K CB -0.077 32.378 32.500 -0.074 0.000 0.811 90 K HN 0.250 nan 8.250 nan 0.000 0.453 91 L N 0.620 121.828 121.223 -0.024 0.000 2.240 91 L HA 0.084 -5.570 4.340 -16.657 0.000 0.211 91 L C 0.374 177.301 176.870 0.094 0.000 1.106 91 L CA 0.310 55.161 54.840 0.018 0.000 0.793 91 L CB -0.244 41.812 42.059 -0.005 0.000 0.927 91 L HN 0.217 nan 8.230 nan 0.000 0.446 92 R N -0.217 120.339 120.500 0.093 0.000 3.336 92 R HA -0.127 -5.781 4.340 -16.657 0.000 0.260 92 R C -0.505 175.915 176.300 0.199 0.000 1.032 92 R CA -0.087 56.085 56.100 0.121 0.000 0.693 92 R CB -2.434 27.910 30.300 0.075 0.000 1.134 92 R HN 0.112 nan 8.270 nan 0.000 0.433 93 V N 1.469 121.513 119.914 0.216 0.000 2.529 93 V HA -0.019 -5.893 4.120 -16.657 0.000 0.292 93 V C 1.222 177.457 176.094 0.235 0.000 1.028 93 V CA -0.009 62.400 62.300 0.183 0.000 1.074 93 V CB 1.043 32.889 31.823 0.037 0.000 0.958 93 V HN 0.172 nan 8.190 nan 0.000 0.481 94 D N 7.121 127.663 120.400 0.235 0.000 2.493 94 D HA 0.030 -5.324 4.640 -16.657 0.000 0.240 94 D C -1.530 174.909 176.300 0.231 0.000 1.142 94 D CA -1.252 52.867 54.000 0.198 0.000 0.872 94 D CB 1.836 42.759 40.800 0.206 0.000 1.173 94 D HN 0.282 nan 8.370 nan 0.000 0.467 95 P HA -0.119 nan 4.420 nan 0.000 0.222 95 P C 1.447 178.850 177.300 0.172 0.000 1.147 95 P CA 0.576 63.760 63.100 0.141 0.000 0.790 95 P CB 0.089 31.770 31.700 -0.033 0.000 0.780 96 V N -2.781 117.196 119.914 0.104 0.000 2.759 96 V HA -0.202 -6.076 4.120 -16.657 0.000 0.256 96 V C 1.583 177.679 176.094 0.004 0.000 1.080 96 V CA 1.813 64.137 62.300 0.039 0.000 1.101 96 V CB -1.839 29.992 31.823 0.013 0.000 0.698 96 V HN 0.045 nan 8.190 nan 0.000 0.477 97 N N 0.329 119.044 118.700 0.026 0.000 2.188 97 N HA 0.003 -5.251 4.740 -16.657 0.000 0.184 97 N C 1.562 176.986 175.510 -0.142 0.000 1.018 97 N CA 1.545 54.534 53.050 -0.101 0.000 0.858 97 N CB -0.395 37.982 38.487 -0.185 0.000 0.989 97 N HN 0.493 nan 8.380 nan 0.000 0.426 98 F N 1.634 121.513 119.950 -0.119 0.000 2.202 98 F HA -0.107 -5.577 4.527 -16.661 0.000 0.301 98 F C 2.057 177.802 175.800 -0.092 0.000 1.082 98 F CA 1.114 59.047 58.000 -0.111 0.000 1.313 98 F CB -0.094 38.840 39.000 -0.110 0.000 1.024 98 F HN -0.034 nan 8.300 nan 0.000 0.495 99 K N 0.043 120.490 120.400 0.079 0.000 2.103 99 K HA -0.080 -5.754 4.320 -16.657 0.000 0.204 99 K C 1.944 178.528 176.600 -0.026 0.000 1.052 99 K CA 1.112 57.409 56.287 0.016 0.000 0.945 99 K CB -0.292 32.194 32.500 -0.022 0.000 0.722 99 K HN 0.290 nan 8.250 nan 0.000 0.443 100 L N 0.534 121.671 121.223 -0.143 0.000 2.109 100 L HA -0.118 -5.772 4.340 -16.657 0.000 0.207 100 L C 2.376 179.221 176.870 -0.042 0.000 1.086 100 L CA 0.405 55.088 54.840 -0.262 0.000 0.760 100 L CB -0.397 41.280 42.059 -0.637 0.000 0.910 100 L HN 0.131 nan 8.230 nan 0.000 0.437 101 L N -0.547 120.625 121.223 -0.084 0.000 2.027 101 L HA -0.136 -5.790 4.340 -16.657 0.000 0.206 101 L C 2.573 179.444 176.870 0.001 0.000 1.074 101 L CA 1.755 56.550 54.840 -0.074 0.000 0.745 101 L CB -0.445 41.513 42.059 -0.169 0.000 0.898 101 L HN 0.065 nan 8.230 nan 0.000 0.433 102 S N -1.241 114.479 115.700 0.034 0.000 2.382 102 S HA -0.267 -5.791 4.470 -16.657 0.000 0.228 102 S C 1.933 176.616 174.600 0.139 0.000 1.027 102 S CA 1.433 59.683 58.200 0.083 0.000 0.991 102 S CB -0.707 62.545 63.200 0.085 0.000 0.823 102 S HN 0.774 nan 8.310 nan 0.000 0.469 103 H N 1.601 120.711 119.070 0.067 0.000 2.357 103 H HA 0.080 -5.359 4.556 -16.658 0.000 0.301 103 H C 2.071 177.460 175.328 0.101 0.000 1.082 103 H CA 1.880 57.991 56.048 0.105 0.000 1.342 103 H CB -0.495 29.336 29.762 0.115 0.000 1.389 103 H HN 0.211 nan 8.280 nan 0.000 0.511 104 S N -0.286 115.371 115.700 -0.073 0.000 2.423 104 S HA -0.060 -5.584 4.470 -16.657 0.000 0.231 104 S C 2.166 176.706 174.600 -0.101 0.000 1.014 104 S CA 0.925 59.046 58.200 -0.132 0.000 0.965 104 S CB -0.254 62.940 63.200 -0.010 0.000 0.785 104 S HN 0.405 nan 8.310 nan 0.000 0.495 105 L N 0.944 122.152 121.223 -0.026 0.000 2.068 105 L HA 0.066 -5.589 4.340 -16.657 0.000 0.204 105 L C 2.017 178.887 176.870 -0.000 0.000 1.076 105 L CA 1.002 55.857 54.840 0.025 0.000 0.753 105 L CB -0.195 41.924 42.059 0.100 0.000 0.910 105 L HN 0.272 nan 8.230 nan 0.000 0.439 106 L N -1.305 119.932 121.223 0.023 0.000 2.079 106 L HA -0.237 -5.891 4.340 -16.657 0.000 0.210 106 L C 2.392 179.107 176.870 -0.259 0.000 1.081 106 L CA 0.868 55.718 54.840 0.017 0.000 0.752 106 L CB -0.434 41.740 42.059 0.192 0.000 0.896 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 V N -0.612 119.144 119.914 -0.262 0.000 2.343 107 V HA -0.279 -6.153 4.120 -16.657 0.000 0.247 107 V C 2.521 178.414 176.094 -0.335 0.000 1.051 107 V CA 2.323 64.428 62.300 -0.324 0.000 1.036 107 V CB -0.712 30.918 31.823 -0.321 0.000 0.654 107 V HN 0.506 nan 8.190 nan 0.000 0.451 108 T N 0.748 115.156 114.554 -0.244 0.000 2.684 108 T HA -0.162 -5.807 4.350 -16.657 0.000 0.267 108 T C 1.865 176.374 174.700 -0.318 0.000 1.036 108 T CA 1.632 63.613 62.100 -0.199 0.000 1.148 108 T CB -0.353 68.465 68.868 -0.085 0.000 0.863 108 T HN 0.326 nan 8.240 nan 0.000 0.436 109 L N 0.701 121.706 121.223 -0.364 0.000 2.201 109 L HA -0.007 -5.661 4.340 -16.657 0.000 0.212 109 L C 3.014 179.520 176.870 -0.606 0.000 1.105 109 L CA 0.929 55.520 54.840 -0.414 0.000 0.775 109 L CB -0.681 41.300 42.059 -0.129 0.000 0.913 109 L HN 0.253 nan 8.230 nan 0.000 0.440 110 A N 0.222 122.469 122.820 -0.955 0.000 1.929 110 A HA -0.175 -5.849 4.320 -16.657 0.000 0.216 110 A C 2.562 179.843 177.584 -0.505 0.000 1.176 110 A CA 1.688 53.091 52.037 -1.058 0.000 0.628 110 A CB -0.550 17.772 19.000 -1.130 0.000 0.816 110 A HN 0.485 nan 8.150 nan 0.000 0.444 111 S N -0.790 114.637 115.700 -0.455 0.000 2.383 111 S HA -0.185 -5.709 4.470 -16.657 0.000 0.227 111 S C 1.837 176.167 174.600 -0.451 0.000 1.026 111 S CA 1.321 59.266 58.200 -0.425 0.000 0.981 111 S CB -0.771 62.139 63.200 -0.484 0.000 0.818 111 S HN 0.694 nan 8.310 nan 0.000 0.472 112 H N 0.533 119.401 119.070 -0.337 0.000 2.465 112 H HA 0.363 -5.084 4.556 -16.672 0.000 0.289 112 H C 0.255 175.459 175.328 -0.206 0.000 1.022 112 H CA 0.643 56.517 56.048 -0.290 0.000 1.340 112 H CB 0.208 29.681 29.762 -0.483 0.000 1.437 112 H HN 0.361 nan 8.280 nan 0.000 0.539 113 L N 2.975 124.136 121.223 -0.103 0.000 2.679 113 L HA 0.193 -5.462 4.340 -16.657 0.000 0.238 113 L C -1.683 175.188 176.870 0.002 0.000 1.330 113 L CA -1.248 53.576 54.840 -0.027 0.000 0.935 113 L CB 1.646 43.718 42.059 0.022 0.000 1.243 113 L HN -0.024 nan 8.230 nan 0.000 0.484 114 P HA -0.007 nan 4.420 nan 0.000 0.229 114 P C 1.156 178.487 177.300 0.051 0.000 1.160 114 P CA 0.719 63.825 63.100 0.010 0.000 0.777 114 P CB 0.577 32.258 31.700 -0.031 0.000 0.814 115 S N -0.098 115.626 115.700 0.040 0.000 2.470 115 S HA -0.011 -5.535 4.470 -16.657 0.000 0.225 115 S C 0.810 175.443 174.600 0.056 0.000 1.006 115 S CA 1.011 59.235 58.200 0.040 0.000 0.934 115 S CB -0.313 62.902 63.200 0.025 0.000 0.778 115 S HN 0.231 nan 8.310 nan 0.000 0.517 116 D N -0.634 119.815 120.400 0.082 0.000 2.474 116 D HA 0.202 -5.152 4.640 -16.657 0.000 0.213 116 D C -0.145 176.230 176.300 0.126 0.000 1.120 116 D CA -0.102 53.950 54.000 0.086 0.000 0.836 116 D CB 0.213 41.061 40.800 0.080 0.000 1.019 116 D HN 0.226 nan 8.370 nan 0.000 0.507 117 F N 2.991 122.933 119.950 -0.012 0.000 2.606 117 F HA 0.217 4.678 4.527 -0.111 0.000 0.347 117 F C 0.460 176.260 175.800 0.001 0.000 1.207 117 F CA -0.648 57.340 58.000 -0.020 0.000 1.306 117 F CB -0.440 38.520 39.000 -0.067 0.000 1.657 117 F HN -0.237 nan 8.300 nan 0.000 0.606 118 T N 0.903 115.405 114.554 -0.087 0.000 2.904 118 T HA 0.263 -5.381 4.350 -16.657 0.000 0.290 118 T C -1.666 172.959 174.700 -0.126 0.000 1.018 118 T CA -1.809 60.255 62.100 -0.059 0.000 1.075 118 T CB 1.364 70.216 68.868 -0.025 0.000 0.986 118 T HN 0.096 nan 8.240 nan 0.000 0.523 119 P HA -0.112 nan 4.420 nan 0.000 0.217 119 P C 1.577 178.852 177.300 -0.041 0.000 1.148 119 P CA 1.432 64.530 63.100 -0.004 0.000 0.828 119 P CB -0.248 31.460 31.700 0.013 0.000 0.783 120 A N -0.936 121.855 122.820 -0.048 0.000 1.930 120 A HA -0.125 -5.799 4.320 -16.657 0.000 0.217 120 A C 2.251 179.798 177.584 -0.062 0.000 1.175 120 A CA 1.667 53.677 52.037 -0.046 0.000 0.627 120 A CB -1.473 17.507 19.000 -0.033 0.000 0.815 120 A HN 0.070 nan 8.150 nan 0.000 0.443 121 V N -0.998 118.852 119.914 -0.107 0.000 2.488 121 V HA -0.200 -6.074 4.120 -16.657 0.000 0.246 121 V C 2.289 178.276 176.094 -0.177 0.000 1.046 121 V CA 1.861 64.079 62.300 -0.137 0.000 1.053 121 V CB -1.075 30.647 31.823 -0.168 0.000 0.679 121 V HN 0.818 nan 8.190 nan 0.000 0.458 122 H N 0.586 119.387 119.070 -0.448 0.000 2.319 122 H HA -0.240 -5.593 4.556 -16.515 0.000 0.297 122 H C 2.285 177.529 175.328 -0.140 0.000 1.097 122 H CA 1.594 57.375 56.048 -0.445 0.000 1.285 122 H CB 0.113 29.642 29.762 -0.387 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N -0.085 122.729 122.820 -0.010 0.000 1.902 123 A HA -0.180 -5.854 4.320 -16.657 0.000 0.217 123 A C 2.583 180.182 177.584 0.024 0.000 1.181 123 A CA 1.862 53.879 52.037 -0.034 0.000 0.623 123 A CB -0.722 18.247 19.000 -0.053 0.000 0.818 123 A HN 0.482 nan 8.150 nan 0.000 0.443 124 S N -0.261 115.453 115.700 0.023 0.000 2.368 124 S HA -0.043 -5.568 4.470 -16.657 0.000 0.224 124 S C 1.800 176.469 174.600 0.115 0.000 1.029 124 S CA 1.361 59.587 58.200 0.044 0.000 0.988 124 S CB -0.389 62.816 63.200 0.008 0.000 0.838 124 S HN 0.497 nan 8.310 nan 0.000 0.462 125 L N 1.015 122.321 121.223 0.138 0.000 2.156 125 L HA -0.094 -5.748 4.340 -16.657 0.000 0.208 125 L C 2.309 179.345 176.870 0.278 0.000 1.095 125 L CA 1.112 56.111 54.840 0.264 0.000 0.770 125 L CB -0.475 41.743 42.059 0.265 0.000 0.914 125 L HN 0.242 nan 8.230 nan 0.000 0.439 126 D N 0.325 120.854 120.400 0.214 0.000 2.117 126 D HA -0.194 -5.549 4.640 -16.657 0.000 0.197 126 D C 2.166 178.526 176.300 0.101 0.000 0.987 126 D CA 1.389 55.489 54.000 0.166 0.000 0.829 126 D CB 0.206 41.084 40.800 0.131 0.000 0.961 126 D HN 0.095 nan 8.370 nan 0.000 0.460 127 K N -0.923 119.534 120.400 0.094 0.000 2.057 127 K HA -0.090 -5.764 4.320 -16.657 0.000 0.206 127 K C 2.030 178.679 176.600 0.081 0.000 1.050 127 K CA 0.846 57.171 56.287 0.064 0.000 0.935 127 K CB -0.318 32.215 32.500 0.055 0.000 0.715 127 K HN 0.187 nan 8.250 nan 0.000 0.439 128 F N 1.933 121.881 119.950 -0.004 0.000 2.095 128 F HA -0.184 -5.659 4.527 -16.670 0.000 0.298 128 F C 1.637 177.424 175.800 -0.022 0.000 1.104 128 F CA 1.450 59.436 58.000 -0.022 0.000 1.232 128 F CB -0.351 38.630 39.000 -0.032 0.000 0.987 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N 0.069 121.077 121.223 -0.359 0.000 2.141 129 L HA -0.089 -5.743 4.340 -16.657 0.000 0.209 129 L C 2.708 179.433 176.870 -0.241 0.000 1.094 129 L CA 1.006 55.588 54.840 -0.429 0.000 0.763 129 L CB -1.104 40.882 42.059 -0.122 0.000 0.908 129 L HN 0.282 nan 8.230 nan 0.000 0.437 130 A N -0.487 122.256 122.820 -0.127 0.000 2.119 130 A HA -0.112 -5.786 4.320 -16.657 0.000 0.217 130 A C 1.983 179.488 177.584 -0.130 0.000 1.153 130 A CA 1.041 53.022 52.037 -0.094 0.000 0.692 130 A CB -0.357 18.616 19.000 -0.044 0.000 0.799 130 A HN 0.409 nan 8.150 nan 0.000 0.458 131 N N -0.165 118.440 118.700 -0.158 0.000 2.336 131 N HA -0.048 -5.302 4.740 -16.657 0.000 0.177 131 N C 1.682 177.074 175.510 -0.196 0.000 1.018 131 N CA 1.285 54.245 53.050 -0.149 0.000 0.878 131 N CB 0.051 38.484 38.487 -0.090 0.000 0.997 131 N HN 0.262 nan 8.380 nan 0.000 0.433 132 V N 1.095 120.832 119.914 -0.296 0.000 2.358 132 V HA -0.150 -6.024 4.120 -16.657 0.000 0.246 132 V C 2.263 178.233 176.094 -0.207 0.000 1.047 132 V CA 1.414 63.552 62.300 -0.270 0.000 1.035 132 V CB -0.625 30.952 31.823 -0.411 0.000 0.658 132 V HN 0.217 nan 8.190 nan 0.000 0.452 133 S N -0.111 115.464 115.700 -0.208 0.000 2.370 133 S HA -0.215 -5.739 4.470 -16.657 0.000 0.226 133 S C 2.097 176.416 174.600 -0.469 0.000 1.033 133 S CA 2.033 60.043 58.200 -0.317 0.000 1.011 133 S CB -0.435 62.667 63.200 -0.163 0.000 0.852 133 S HN 0.697 nan 8.310 nan 0.000 0.457 134 T N 1.866 116.249 114.554 -0.284 0.000 2.746 134 T HA -0.043 -5.687 4.350 -16.657 0.000 0.267 134 T C 1.927 176.509 174.700 -0.197 0.000 1.039 134 T CA 1.091 63.052 62.100 -0.232 0.000 1.142 134 T CB -0.388 68.384 68.868 -0.160 0.000 0.866 134 T HN 0.177 nan 8.240 nan 0.000 0.444 135 V N 1.527 121.340 119.914 -0.169 0.000 2.295 135 V HA -0.106 -5.980 4.120 -16.657 0.000 0.246 135 V C 2.364 178.463 176.094 0.008 0.000 1.049 135 V CA 1.536 63.784 62.300 -0.087 0.000 1.024 135 V CB -0.585 31.189 31.823 -0.082 0.000 0.648 135 V HN 0.449 nan 8.190 nan 0.000 0.447 136 L N 0.394 121.554 121.223 -0.104 0.000 2.465 136 L HA -0.077 -5.731 4.340 -16.657 0.000 0.224 136 L C 2.289 179.088 176.870 -0.119 0.000 1.145 136 L CA 1.568 56.373 54.840 -0.059 0.000 0.834 136 L CB -0.713 41.309 42.059 -0.061 0.000 0.944 136 L HN 0.558 nan 8.230 nan 0.000 0.451 137 T N -5.944 108.448 114.554 -0.269 0.000 3.014 137 T HA 0.140 -5.505 4.350 -16.657 0.000 0.250 137 T C 0.884 175.549 174.700 -0.057 0.000 1.060 137 T CA -0.184 61.783 62.100 -0.223 0.000 1.040 137 T CB 0.175 68.810 68.868 -0.389 0.000 0.971 137 T HN 0.022 nan 8.240 nan 0.000 0.497 138 S N 1.666 117.371 115.700 0.008 0.000 2.525 138 S HA 0.403 -5.122 4.470 -16.657 0.000 0.278 138 S C -0.223 174.476 174.600 0.165 0.000 1.234 138 S CA -0.757 57.498 58.200 0.090 0.000 1.058 138 S CB 1.093 64.352 63.200 0.098 0.000 0.983 138 S HN 0.299 nan 8.310 nan 0.000 0.495 139 K N 2.749 123.204 120.400 0.091 0.000 2.263 139 K HA 0.192 -5.482 4.320 -16.657 0.000 0.282 139 K C -0.355 176.278 176.600 0.055 0.000 1.089 139 K CA -0.170 56.121 56.287 0.007 0.000 0.907 139 K CB 0.281 32.772 32.500 -0.015 0.000 1.148 139 K HN 0.816 nan 8.250 nan 0.000 0.470 140 Y N 0.339 120.614 120.300 -0.042 0.000 2.563 140 Y HA 0.361 -5.083 4.550 -16.657 0.000 0.250 140 Y C 0.211 176.085 175.900 -0.043 0.000 1.126 140 Y CA -1.001 57.075 58.100 -0.040 0.000 1.231 140 Y CB 0.213 38.652 38.460 -0.035 0.000 1.288 140 Y HN 0.162 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.329 120.500 -0.286 0.000 2.786 141 R HA 0.000 -5.654 4.340 -16.657 0.000 0.208 141 R CA 0.000 55.977 56.100 -0.205 0.000 0.921 141 R CB 0.000 30.133 30.300 -0.279 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535