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 2ri4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSK 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N -0.014 121.224 121.223 0.025 0.000 2.322 2 L HA 0.978 5.315 4.340 -0.005 0.000 0.269 2 L C 0.797 177.681 176.870 0.023 0.000 1.012 2 L CA -0.500 54.359 54.840 0.033 0.000 0.815 2 L CB 1.371 43.465 42.059 0.059 0.000 1.295 2 L HN 0.289 nan 8.230 nan 0.000 0.438 3 S N 0.443 116.154 115.700 0.018 0.000 2.606 3 S HA 0.458 4.925 4.470 -0.005 0.000 0.257 3 S C 1.318 175.923 174.600 0.008 0.000 1.327 3 S CA -0.018 58.188 58.200 0.010 0.000 0.984 3 S CB 0.726 63.930 63.200 0.007 0.000 0.941 3 S HN 0.989 nan 8.310 nan 0.000 0.576 4 A N 1.146 123.968 122.820 0.003 0.000 1.930 4 A HA 0.214 4.531 4.320 -0.005 0.000 0.217 4 A C 2.341 179.923 177.584 -0.003 0.000 1.175 4 A CA 1.568 53.605 52.037 -0.000 0.000 0.627 4 A CB -1.657 17.342 19.000 -0.002 0.000 0.815 4 A HN 1.452 nan 8.150 nan 0.000 0.443 5 A N -0.740 122.079 122.820 -0.002 0.000 2.216 5 A HA -0.061 4.256 4.320 -0.005 0.000 0.214 5 A C 1.541 179.123 177.584 -0.003 0.000 1.160 5 A CA 1.542 53.577 52.037 -0.003 0.000 0.725 5 A CB -0.321 18.678 19.000 -0.003 0.000 0.784 5 A HN 0.493 nan 8.150 nan 0.000 0.472 6 D N -0.145 120.255 120.400 0.001 0.000 2.320 6 D HA -0.018 4.620 4.640 -0.005 0.000 0.228 6 D C 1.727 178.017 176.300 -0.017 0.000 0.978 6 D CA 0.902 54.904 54.000 0.004 0.000 0.905 6 D CB -0.323 40.492 40.800 0.025 0.000 1.051 6 D HN 0.353 nan 8.370 nan 0.000 0.471 7 K N 0.929 121.320 120.400 -0.014 0.000 2.127 7 K HA -0.162 4.155 4.320 -0.005 0.000 0.212 7 K C 2.197 178.764 176.600 -0.055 0.000 1.050 7 K CA 1.476 57.740 56.287 -0.038 0.000 0.929 7 K CB -0.180 32.309 32.500 -0.019 0.000 0.715 7 K HN -0.028 nan 8.250 nan 0.000 0.457 8 S N 1.152 116.832 115.700 -0.033 0.000 2.335 8 S HA -0.089 4.378 4.470 -0.005 0.000 0.216 8 S C 1.629 176.212 174.600 -0.028 0.000 1.032 8 S CA 1.176 59.360 58.200 -0.026 0.000 1.000 8 S CB -0.371 62.820 63.200 -0.014 0.000 0.928 8 S HN 0.298 nan 8.310 nan 0.000 0.434 9 N N 1.587 120.274 118.700 -0.022 0.000 2.132 9 N HA -0.109 4.628 4.740 -0.005 0.000 0.191 9 N C 1.755 177.252 175.510 -0.022 0.000 1.015 9 N CA 1.173 54.215 53.050 -0.013 0.000 0.864 9 N CB -0.958 37.525 38.487 -0.007 0.000 1.006 9 N HN 0.266 nan 8.380 nan 0.000 0.430 10 V N 1.151 121.014 119.914 -0.085 0.000 2.223 10 V HA -0.209 3.908 4.120 -0.005 0.000 0.244 10 V C 1.968 177.999 176.094 -0.106 0.000 1.045 10 V CA 1.651 63.836 62.300 -0.192 0.000 1.000 10 V CB -0.570 30.972 31.823 -0.468 0.000 0.635 10 V HN 0.256 nan 8.190 nan 0.000 0.445 11 K N 0.426 120.767 120.400 -0.099 0.000 2.442 11 K HA 0.003 4.320 4.320 -0.005 0.000 0.198 11 K C 2.029 178.646 176.600 0.028 0.000 1.044 11 K CA 1.108 57.375 56.287 -0.033 0.000 0.948 11 K CB -0.287 32.186 32.500 -0.044 0.000 0.762 11 K HN 0.529 nan 8.250 nan 0.000 0.472 12 A N 0.817 123.652 122.820 0.024 0.000 1.943 12 A HA 0.151 4.469 4.320 -0.005 0.000 0.213 12 A C 2.254 179.882 177.584 0.073 0.000 1.181 12 A CA 1.003 53.065 52.037 0.040 0.000 0.653 12 A CB -0.257 18.757 19.000 0.024 0.000 0.833 12 A HN 0.254 nan 8.150 nan 0.000 0.451 13 A N -1.591 121.289 122.820 0.100 0.000 1.897 13 A HA -0.103 4.214 4.320 -0.005 0.000 0.215 13 A C 2.073 179.766 177.584 0.181 0.000 1.181 13 A CA 1.180 53.304 52.037 0.146 0.000 0.620 13 A CB -0.700 18.410 19.000 0.182 0.000 0.821 13 A HN 0.788 nan 8.150 nan 0.000 0.443 14 W N 0.793 122.084 121.300 -0.016 0.000 2.658 14 W HA -0.003 4.653 4.660 -0.006 0.000 0.263 14 W C 1.956 178.469 176.519 -0.011 0.000 1.274 14 W CA 0.943 58.281 57.345 -0.011 0.000 1.343 14 W CB -0.216 29.211 29.460 -0.055 0.000 1.106 14 W HN 0.395 nan 8.180 nan 0.000 0.615 15 G N 1.135 110.030 108.800 0.159 0.000 2.459 15 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.217 15 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.217 15 G C 1.631 176.534 174.900 0.005 0.000 1.183 15 G CA 0.822 45.963 45.100 0.068 0.000 0.776 15 G HN -0.001 nan 8.290 nan 0.000 0.552 16 K N 0.200 120.610 120.400 0.017 0.000 2.211 16 K HA -0.034 4.283 4.320 -0.005 0.000 0.204 16 K C 2.627 179.198 176.600 -0.047 0.000 1.047 16 K CA 0.695 56.982 56.287 -0.001 0.000 0.935 16 K CB -0.487 32.033 32.500 0.034 0.000 0.728 16 K HN 0.284 nan 8.250 nan 0.000 0.452 17 V N 0.152 119.998 119.914 -0.112 0.000 2.307 17 V HA -0.149 3.968 4.120 -0.005 0.000 0.245 17 V C 1.521 177.402 176.094 -0.354 0.000 1.045 17 V CA 1.461 63.611 62.300 -0.250 0.000 1.024 17 V CB -1.022 30.474 31.823 -0.546 0.000 0.651 17 V HN 0.644 nan 8.190 nan 0.000 0.449 18 G N -0.232 108.390 108.800 -0.298 0.000 2.633 18 G HA2 -0.216 3.742 3.960 -0.005 0.000 0.263 18 G HA3 -0.216 3.742 3.960 -0.005 0.000 0.263 18 G C 0.853 175.597 174.900 -0.260 0.000 1.310 18 G CA -0.053 44.921 45.100 -0.210 0.000 0.914 18 G HN 1.132 nan 8.290 nan 0.000 0.569 19 G N -0.453 108.238 108.800 -0.181 0.000 2.724 19 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.213 19 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.213 19 G C 1.285 176.038 174.900 -0.246 0.000 1.137 19 G CA 1.550 46.548 45.100 -0.169 0.000 0.745 19 G HN 0.652 nan 8.290 nan 0.000 0.567 20 N N 0.045 118.508 118.700 -0.395 0.000 2.415 20 N HA 0.146 4.883 4.740 -0.005 0.000 0.174 20 N C 2.464 177.545 175.510 -0.715 0.000 1.048 20 N CA 0.717 53.409 53.050 -0.597 0.000 0.895 20 N CB -0.147 37.816 38.487 -0.874 0.000 1.036 20 N HN 0.215 nan 8.380 nan 0.000 0.449 21 A N 1.122 123.551 122.820 -0.652 0.000 1.861 21 A HA -0.329 3.989 4.320 -0.005 0.000 0.248 21 A C 2.245 179.662 177.584 -0.278 0.000 2.075 21 A CA 2.893 54.634 52.037 -0.493 0.000 0.818 21 A CB -1.754 17.065 19.000 -0.302 0.000 0.844 21 A HN 0.371 nan 8.150 nan 0.000 0.498 22 G N -1.214 107.483 108.800 -0.172 0.000 2.867 22 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.244 22 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.244 22 G C 1.887 176.739 174.900 -0.080 0.000 1.151 22 G CA 3.374 48.417 45.100 -0.095 0.000 0.750 22 G HN 1.646 nan 8.290 nan 0.000 0.652 23 A N -0.826 121.918 122.820 -0.128 0.000 1.902 23 A HA 0.062 4.379 4.320 -0.005 0.000 0.217 23 A C 2.325 179.990 177.584 0.134 0.000 1.181 23 A CA 1.974 53.999 52.037 -0.019 0.000 0.623 23 A CB -0.568 18.417 19.000 -0.024 0.000 0.818 23 A HN 0.465 nan 8.150 nan 0.000 0.443 24 Y N 0.130 120.384 120.300 -0.078 0.000 2.145 24 Y HA -0.106 4.441 4.550 -0.005 0.000 0.286 24 Y C 2.863 178.727 175.900 -0.061 0.000 1.145 24 Y CA 0.342 58.403 58.100 -0.065 0.000 1.148 24 Y CB -1.636 36.750 38.460 -0.123 0.000 0.981 24 Y HN 0.305 nan 8.280 nan 0.000 0.507 25 G N -0.027 108.846 108.800 0.122 0.000 2.513 25 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.219 25 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.219 25 G C 1.980 176.892 174.900 0.019 0.000 1.160 25 G CA 1.770 46.911 45.100 0.069 0.000 0.767 25 G HN 0.483 nan 8.290 nan 0.000 0.571 26 A N -0.105 122.729 122.820 0.023 0.000 2.024 26 A HA -0.020 4.297 4.320 -0.005 0.000 0.220 26 A C 2.174 179.728 177.584 -0.050 0.000 1.164 26 A CA 2.014 54.047 52.037 -0.006 0.000 0.643 26 A CB -0.264 18.738 19.000 0.002 0.000 0.806 26 A HN 0.476 nan 8.150 nan 0.000 0.451 27 E N -0.933 119.253 120.200 -0.022 0.000 2.307 27 E HA 0.143 4.490 4.350 -0.005 0.000 0.195 27 E C 2.188 178.725 176.600 -0.105 0.000 0.975 27 E CA 0.548 56.913 56.400 -0.058 0.000 0.878 27 E CB -0.013 29.678 29.700 -0.016 0.000 0.845 27 E HN 0.532 nan 8.360 nan 0.000 0.488 28 A N 1.315 124.084 122.820 -0.085 0.000 1.883 28 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 28 A C 2.141 179.613 177.584 -0.186 0.000 1.186 28 A CA 1.211 53.188 52.037 -0.101 0.000 0.624 28 A CB -0.635 18.341 19.000 -0.039 0.000 0.822 28 A HN 0.198 nan 8.150 nan 0.000 0.444 29 L N -1.160 119.895 121.223 -0.280 0.000 2.005 29 L HA -0.160 4.177 4.340 -0.005 0.000 0.207 29 L C 2.592 178.930 176.870 -0.886 0.000 1.072 29 L CA 1.770 56.223 54.840 -0.645 0.000 0.744 29 L CB -0.784 40.956 42.059 -0.533 0.000 0.895 29 L HN 0.564 nan 8.230 nan 0.000 0.433 30 E N 0.594 120.527 120.200 -0.445 0.000 2.108 30 E HA -0.302 4.045 4.350 -0.005 0.000 0.203 30 E C 2.355 178.881 176.600 -0.123 0.000 1.022 30 E CA 1.671 57.950 56.400 -0.202 0.000 0.823 30 E CB -0.012 29.616 29.700 -0.119 0.000 0.744 30 E HN 0.245 nan 8.360 nan 0.000 0.456 31 R N -0.709 119.706 120.500 -0.142 0.000 2.236 31 R HA 0.085 4.422 4.340 -0.005 0.000 0.208 31 R C 2.142 178.423 176.300 -0.031 0.000 1.036 31 R CA 0.597 56.650 56.100 -0.078 0.000 1.001 31 R CB 0.010 30.256 30.300 -0.091 0.000 0.896 31 R HN 0.342 nan 8.270 nan 0.000 0.464 32 M N -0.640 118.921 119.600 -0.065 0.000 2.506 32 M HA -0.022 4.455 4.480 -0.005 0.000 0.260 32 M C 0.388 176.907 176.300 0.365 0.000 1.104 32 M CA 1.102 56.505 55.300 0.171 0.000 1.112 32 M CB 0.334 32.922 32.600 -0.020 0.000 1.401 32 M HN 0.100 nan 8.290 nan 0.000 0.473 33 F N -0.208 119.771 119.950 0.047 0.000 2.559 33 F HA 0.160 4.682 4.527 -0.008 0.000 0.286 33 F C 1.831 177.627 175.800 -0.007 0.000 1.108 33 F CA 0.500 58.516 58.000 0.027 0.000 1.436 33 F CB -0.550 38.444 39.000 -0.010 0.000 1.130 33 F HN 0.052 nan 8.300 nan 0.000 0.584 34 L N -1.931 119.380 121.223 0.146 0.000 2.307 34 L HA 0.075 4.412 4.340 -0.005 0.000 0.211 34 L C 2.030 178.841 176.870 -0.098 0.000 1.099 34 L CA 0.640 55.496 54.840 0.027 0.000 0.816 34 L CB -0.802 41.267 42.059 0.016 0.000 0.952 34 L HN -0.127 nan 8.230 nan 0.000 0.455 35 S N 0.020 115.579 115.700 -0.236 0.000 2.404 35 S HA 0.135 4.602 4.470 -0.005 0.000 0.223 35 S C 0.407 174.437 174.600 -0.951 0.000 1.040 35 S CA 0.666 58.459 58.200 -0.678 0.000 0.957 35 S CB 0.025 62.659 63.200 -0.944 0.000 0.826 35 S HN 0.277 nan 8.310 nan 0.000 0.491 36 F N 1.480 121.501 119.950 0.118 0.000 2.564 36 F HA 0.412 4.948 4.527 0.015 0.000 0.361 36 F C -2.155 173.722 175.800 0.127 0.000 1.161 36 F CA -2.488 55.578 58.000 0.109 0.000 1.198 36 F CB 0.881 39.944 39.000 0.104 0.000 1.424 36 F HN -0.045 nan 8.300 nan 0.000 0.517 37 P HA -0.180 nan 4.420 nan 0.000 0.216 37 P C 1.558 178.921 177.300 0.104 0.000 1.150 37 P CA 1.774 64.936 63.100 0.103 0.000 0.837 37 P CB -0.241 31.489 31.700 0.049 0.000 0.786 38 T N -4.256 110.377 114.554 0.133 0.000 3.077 38 T HA -0.089 4.258 4.350 -0.005 0.000 0.269 38 T C 1.749 176.549 174.700 0.167 0.000 1.146 38 T CA 1.487 63.654 62.100 0.112 0.000 1.091 38 T CB -1.544 67.386 68.868 0.104 0.000 0.892 38 T HN 0.062 nan 8.240 nan 0.000 0.533 39 T N 1.790 116.484 114.554 0.233 0.000 2.777 39 T HA -0.019 4.328 4.350 -0.005 0.000 0.266 39 T C 1.931 176.768 174.700 0.229 0.000 1.040 39 T CA 0.972 63.259 62.100 0.312 0.000 1.141 39 T CB -0.225 68.894 68.868 0.418 0.000 0.868 39 T HN 0.479 nan 8.240 nan 0.000 0.444 40 K N 0.862 121.255 120.400 -0.012 0.000 2.163 40 K HA -0.194 4.123 4.320 -0.005 0.000 0.210 40 K C 2.382 178.942 176.600 -0.066 0.000 1.048 40 K CA 1.907 58.040 56.287 -0.257 0.000 0.928 40 K CB -0.622 31.733 32.500 -0.242 0.000 0.716 40 K HN 0.550 nan 8.250 nan 0.000 0.459 41 T N -2.278 112.263 114.554 -0.022 0.000 3.098 41 T HA -0.117 4.231 4.350 -0.005 0.000 0.266 41 T C 1.503 176.076 174.700 -0.212 0.000 1.145 41 T CA 0.675 62.708 62.100 -0.112 0.000 1.092 41 T CB -0.261 68.517 68.868 -0.149 0.000 0.908 41 T HN 0.189 nan 8.240 nan 0.000 0.526 42 Y N 0.079 120.306 120.300 -0.122 0.000 2.546 42 Y HA 0.375 4.921 4.550 -0.006 0.000 0.287 42 Y C 0.420 175.953 175.900 -0.613 0.000 1.158 42 Y CA -0.362 57.544 58.100 -0.323 0.000 1.307 42 Y CB 0.137 38.390 38.460 -0.345 0.000 1.036 42 Y HN 0.271 nan 8.280 nan 0.000 0.532 43 F N 0.327 120.168 119.950 -0.183 0.000 2.627 43 F HA 0.318 4.840 4.527 -0.008 0.000 0.329 43 F C -1.629 174.081 175.800 -0.150 0.000 1.378 43 F CA -2.577 55.229 58.000 -0.324 0.000 1.134 43 F CB 0.292 38.917 39.000 -0.625 0.000 1.229 43 F HN -0.094 nan 8.300 nan 0.000 0.537 44 P HA -0.199 nan 4.420 nan 0.000 0.214 44 P C 0.106 177.431 177.300 0.041 0.000 1.163 44 P CA 1.734 64.747 63.100 -0.144 0.000 0.889 44 P CB 0.035 31.451 31.700 -0.474 0.000 0.790 45 H N -2.056 117.119 119.070 0.176 0.000 2.508 45 H HA 0.419 4.973 4.556 -0.003 0.000 0.224 45 H C -0.864 174.619 175.328 0.259 0.000 1.723 45 H CA -0.551 55.596 56.048 0.164 0.000 1.251 45 H CB -0.756 29.069 29.762 0.105 0.000 1.627 45 H HN 0.038 nan 8.280 nan 0.000 0.543 46 F N 1.288 121.329 119.950 0.151 0.000 2.722 46 F HA 0.062 4.589 4.527 -0.001 0.000 0.336 46 F C -0.772 175.066 175.800 0.064 0.000 1.216 46 F CA -1.180 56.890 58.000 0.116 0.000 1.065 46 F CB 1.202 40.301 39.000 0.165 0.000 1.325 46 F HN 0.207 nan 8.300 nan 0.000 0.524 47 D N 4.761 125.182 120.400 0.034 0.000 2.479 47 D HA 0.062 4.699 4.640 -0.005 0.000 0.257 47 D C -0.144 176.238 176.300 0.137 0.000 1.230 47 D CA 0.733 54.766 54.000 0.054 0.000 0.912 47 D CB 0.655 41.446 40.800 -0.015 0.000 1.130 47 D HN 0.371 nan 8.370 nan 0.000 0.515 48 L N 3.459 124.752 121.223 0.116 0.000 3.209 48 L HA 0.181 4.518 4.340 -0.005 0.000 0.279 48 L C -0.062 176.867 176.870 0.098 0.000 1.301 48 L CA -0.044 54.858 54.840 0.105 0.000 1.004 48 L CB -0.708 41.338 42.059 -0.022 0.000 1.402 48 L HN 0.408 nan 8.230 nan 0.000 0.577 49 S N -2.144 113.617 115.700 0.101 0.000 2.568 49 S HA 0.420 4.887 4.470 -0.005 0.000 0.302 49 S C -0.179 174.503 174.600 0.137 0.000 1.082 49 S CA -0.596 57.671 58.200 0.112 0.000 1.009 49 S CB 1.523 64.775 63.200 0.087 0.000 1.069 49 S HN 0.413 nan 8.310 nan 0.000 0.500 50 H N 1.008 120.111 119.070 0.054 0.000 3.193 50 H HA 0.275 4.827 4.556 -0.005 0.000 0.306 50 H C 1.693 177.044 175.328 0.038 0.000 0.960 50 H CA 2.258 58.333 56.048 0.045 0.000 1.375 50 H CB -0.204 29.576 29.762 0.030 0.000 1.321 50 H HN 1.505 nan 8.280 nan 0.000 0.578 51 G N 3.069 111.714 108.800 -0.257 0.000 2.159 51 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.256 51 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.256 51 G C 0.194 175.078 174.900 -0.026 0.000 0.977 51 G CA 0.237 45.271 45.100 -0.110 0.000 0.652 51 G HN 0.729 nan 8.290 nan 0.000 0.531 52 S N 0.351 116.045 115.700 -0.009 0.000 2.549 52 S HA 0.540 5.008 4.470 -0.005 0.000 0.279 52 S C 1.839 176.444 174.600 0.008 0.000 1.321 52 S CA 0.502 58.711 58.200 0.015 0.000 1.054 52 S CB 1.424 64.648 63.200 0.040 0.000 0.899 52 S HN 1.398 nan 8.310 nan 0.000 0.497 53 A N 3.427 126.245 122.820 -0.004 0.000 1.958 53 A HA -0.253 4.064 4.320 -0.005 0.000 0.221 53 A C 2.030 179.609 177.584 -0.009 0.000 1.178 53 A CA 1.806 53.837 52.037 -0.010 0.000 0.642 53 A CB -0.544 18.442 19.000 -0.024 0.000 0.816 53 A HN 0.900 nan 8.150 nan 0.000 0.453 54 Q N -0.881 118.894 119.800 -0.042 0.000 1.984 54 Q HA -0.034 4.303 4.340 -0.005 0.000 0.196 54 Q C 2.151 178.244 176.000 0.154 0.000 0.975 54 Q CA 1.215 56.979 55.803 -0.064 0.000 0.827 54 Q CB -0.599 27.880 28.738 -0.431 0.000 0.894 54 Q HN 0.388 nan 8.270 nan 0.000 0.438 55 V N 1.810 121.826 119.914 0.170 0.000 2.252 55 V HA -0.364 3.754 4.120 -0.005 0.000 0.255 55 V C 2.057 178.222 176.094 0.119 0.000 1.071 55 V CA 2.268 64.674 62.300 0.176 0.000 1.050 55 V CB -0.645 31.244 31.823 0.109 0.000 0.654 55 V HN 0.264 nan 8.190 nan 0.000 0.448 56 K N 0.211 120.651 120.400 0.066 0.000 1.992 56 K HA -0.085 4.232 4.320 -0.005 0.000 0.227 56 K C 2.171 178.825 176.600 0.091 0.000 1.016 56 K CA 1.683 57.999 56.287 0.049 0.000 1.059 56 K CB -1.526 30.986 32.500 0.021 0.000 0.752 56 K HN 0.390 nan 8.250 nan 0.000 0.449 57 G N 0.093 108.942 108.800 0.082 0.000 2.857 57 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.226 57 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.226 57 G C 1.540 176.539 174.900 0.165 0.000 1.100 57 G CA 2.306 47.467 45.100 0.100 0.000 0.744 57 G HN 0.619 nan 8.290 nan 0.000 0.642 58 H N 0.539 119.710 119.070 0.169 0.000 2.395 58 H HA 0.117 4.669 4.556 -0.006 0.000 0.299 58 H C 2.702 178.124 175.328 0.157 0.000 1.070 58 H CA 1.864 58.056 56.048 0.240 0.000 1.356 58 H CB -0.634 29.381 29.762 0.422 0.000 1.401 58 H HN 0.237 nan 8.280 nan 0.000 0.524 59 G N 0.435 109.294 108.800 0.097 0.000 2.491 59 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.218 59 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.218 59 G C 1.551 176.452 174.900 0.002 0.000 1.180 59 G CA 1.024 46.138 45.100 0.022 0.000 0.774 59 G HN 0.547 nan 8.290 nan 0.000 0.562 60 E N 0.367 120.577 120.200 0.018 0.000 2.086 60 E HA -0.239 4.108 4.350 -0.005 0.000 0.205 60 E C 2.575 179.184 176.600 0.016 0.000 1.027 60 E CA 1.647 58.057 56.400 0.017 0.000 0.830 60 E CB -0.130 29.584 29.700 0.024 0.000 0.751 60 E HN 0.450 nan 8.360 nan 0.000 0.456 61 K N 0.215 120.603 120.400 -0.019 0.000 2.026 61 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 61 K C 2.260 178.838 176.600 -0.035 0.000 1.048 61 K CA 1.302 57.569 56.287 -0.034 0.000 0.929 61 K CB -0.248 32.210 32.500 -0.070 0.000 0.713 61 K HN -0.017 nan 8.250 nan 0.000 0.439 62 V N 1.595 121.444 119.914 -0.109 0.000 2.255 62 V HA -0.298 3.819 4.120 -0.005 0.000 0.247 62 V C 2.405 178.556 176.094 0.096 0.000 1.051 62 V CA 2.185 64.474 62.300 -0.020 0.000 1.018 62 V CB -0.716 31.092 31.823 -0.025 0.000 0.641 62 V HN 0.410 nan 8.190 nan 0.000 0.445 63 A N -0.122 122.773 122.820 0.126 0.000 1.877 63 A HA -0.110 4.208 4.320 -0.005 0.000 0.216 63 A C 2.360 180.114 177.584 0.283 0.000 1.186 63 A CA 1.975 54.169 52.037 0.261 0.000 0.620 63 A CB -0.864 18.234 19.000 0.164 0.000 0.822 63 A HN 0.623 nan 8.150 nan 0.000 0.443 64 A N -0.638 122.278 122.820 0.160 0.000 2.178 64 A HA 0.227 4.544 4.320 -0.005 0.000 0.218 64 A C 2.185 179.842 177.584 0.122 0.000 1.157 64 A CA 1.778 53.900 52.037 0.142 0.000 0.689 64 A CB -0.607 18.445 19.000 0.086 0.000 0.787 64 A HN 1.004 nan 8.150 nan 0.000 0.465 65 A N -0.735 122.150 122.820 0.109 0.000 2.095 65 A HA 0.318 4.635 4.320 -0.005 0.000 0.212 65 A C 1.903 179.513 177.584 0.044 0.000 1.162 65 A CA 0.795 52.872 52.037 0.067 0.000 0.753 65 A CB -0.257 18.779 19.000 0.060 0.000 0.840 65 A HN 0.448 nan 8.150 nan 0.000 0.468 66 L N -1.217 120.046 121.223 0.067 0.000 2.202 66 L HA -0.009 4.328 4.340 -0.005 0.000 0.205 66 L C 2.494 179.236 176.870 -0.213 0.000 1.083 66 L CA 1.307 56.106 54.840 -0.069 0.000 0.790 66 L CB -1.108 40.854 42.059 -0.161 0.000 0.942 66 L HN 0.162 nan 8.230 nan 0.000 0.452 67 T N 0.105 114.675 114.554 0.026 0.000 2.665 67 T HA -0.267 4.081 4.350 -0.005 0.000 0.268 67 T C 1.942 176.681 174.700 0.065 0.000 1.035 67 T CA 1.690 63.865 62.100 0.125 0.000 1.151 67 T CB -0.163 68.904 68.868 0.332 0.000 0.862 67 T HN 0.228 nan 8.240 nan 0.000 0.438 68 K N 0.735 121.189 120.400 0.092 0.000 2.032 68 K HA -0.082 4.235 4.320 -0.005 0.000 0.209 68 K C 2.616 179.312 176.600 0.161 0.000 1.048 68 K CA 1.235 57.600 56.287 0.130 0.000 0.927 68 K CB -0.372 32.137 32.500 0.015 0.000 0.712 68 K HN 0.296 nan 8.250 nan 0.000 0.441 69 A N 0.831 123.688 122.820 0.062 0.000 1.849 69 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 69 A C 2.256 179.917 177.584 0.128 0.000 1.202 69 A CA 2.126 54.223 52.037 0.100 0.000 0.629 69 A CB -1.060 18.003 19.000 0.106 0.000 0.834 69 A HN 0.161 nan 8.150 nan 0.000 0.447 70 V N 0.072 119.968 119.914 -0.030 0.000 2.233 70 V HA -0.330 3.787 4.120 -0.005 0.000 0.252 70 V C 2.848 178.892 176.094 -0.082 0.000 1.063 70 V CA 2.439 64.606 62.300 -0.222 0.000 1.032 70 V CB -1.776 29.755 31.823 -0.488 0.000 0.645 70 V HN 0.688 nan 8.190 nan 0.000 0.446 71 G N -0.930 107.853 108.800 -0.029 0.000 2.513 71 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.219 71 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.219 71 G C 1.066 175.892 174.900 -0.124 0.000 1.160 71 G CA 1.388 46.459 45.100 -0.048 0.000 0.767 71 G HN 0.705 nan 8.290 nan 0.000 0.571 72 H N -0.246 118.819 119.070 -0.009 0.000 2.507 72 H HA 0.393 4.946 4.556 -0.005 0.000 0.294 72 H C 1.942 177.274 175.328 0.006 0.000 1.064 72 H CA -0.471 55.577 56.048 -0.000 0.000 1.138 72 H CB 0.174 29.936 29.762 0.001 0.000 1.515 72 H HN 0.161 nan 8.280 nan 0.000 0.547 73 L N -0.023 121.246 121.223 0.076 0.000 2.283 73 L HA -0.272 4.065 4.340 -0.005 0.000 0.217 73 L C 1.353 178.261 176.870 0.062 0.000 1.104 73 L CA 1.383 56.269 54.840 0.076 0.000 0.772 73 L CB 0.030 42.106 42.059 0.028 0.000 0.899 73 L HN 0.395 nan 8.230 nan 0.000 0.439 74 D N -0.804 119.624 120.400 0.046 0.000 2.183 74 D HA -0.083 4.554 4.640 -0.005 0.000 0.205 74 D C 0.529 176.848 176.300 0.032 0.000 0.962 74 D CA 0.854 54.873 54.000 0.031 0.000 0.849 74 D CB 0.213 41.023 40.800 0.017 0.000 0.978 74 D HN 0.235 nan 8.370 nan 0.000 0.488 75 D N -0.241 120.187 120.400 0.046 0.000 2.412 75 D HA 0.170 4.807 4.640 -0.005 0.000 0.276 75 D C 0.815 177.133 176.300 0.030 0.000 1.196 75 D CA -0.144 53.875 54.000 0.032 0.000 0.905 75 D CB 0.229 41.047 40.800 0.030 0.000 1.081 75 D HN -0.068 nan 8.370 nan 0.000 0.502 76 L N 2.905 124.137 121.223 0.014 0.000 2.275 76 L HA 0.053 4.390 4.340 -0.005 0.000 0.215 76 L C -0.784 176.064 176.870 -0.036 0.000 1.119 76 L CA 0.693 55.526 54.840 -0.012 0.000 0.790 76 L CB -0.870 41.167 42.059 -0.036 0.000 0.919 76 L HN 0.397 nan 8.230 nan 0.000 0.443 77 P HA -0.178 nan 4.420 nan 0.000 0.212 77 P C 1.535 178.816 177.300 -0.033 0.000 1.178 77 P CA 1.850 64.929 63.100 -0.035 0.000 0.915 77 P CB -0.194 31.491 31.700 -0.025 0.000 0.788 78 G N -2.114 106.673 108.800 -0.021 0.000 2.598 78 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.215 78 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.215 78 G C 1.372 176.243 174.900 -0.048 0.000 1.131 78 G CA 0.969 46.055 45.100 -0.024 0.000 0.785 78 G HN 0.223 nan 8.290 nan 0.000 0.539 79 T N 0.439 114.953 114.554 -0.066 0.000 3.031 79 T HA 0.169 4.516 4.350 -0.005 0.000 0.254 79 T C 1.986 176.622 174.700 -0.105 0.000 1.060 79 T CA 0.183 62.198 62.100 -0.142 0.000 1.135 79 T CB 0.021 68.782 68.868 -0.178 0.000 0.896 79 T HN 0.144 nan 8.240 nan 0.000 0.472 80 L N 0.869 122.051 121.223 -0.069 0.000 2.640 80 L HA 0.262 4.599 4.340 -0.005 0.000 0.230 80 L C 2.383 179.235 176.870 -0.030 0.000 1.123 80 L CA -0.038 54.772 54.840 -0.050 0.000 0.900 80 L CB -0.220 41.800 42.059 -0.065 0.000 1.146 80 L HN 0.212 nan 8.230 nan 0.000 0.484 81 S N 0.858 116.537 115.700 -0.034 0.000 2.400 81 S HA -0.258 4.210 4.470 -0.005 0.000 0.234 81 S C 1.482 176.077 174.600 -0.008 0.000 1.049 81 S CA 2.190 60.375 58.200 -0.024 0.000 1.039 81 S CB -0.105 63.079 63.200 -0.027 0.000 0.856 81 S HN 0.490 nan 8.310 nan 0.000 0.465 82 D N 0.402 120.801 120.400 -0.002 0.000 2.277 82 D HA 0.059 4.696 4.640 -0.005 0.000 0.208 82 D C 1.831 178.159 176.300 0.047 0.000 0.962 82 D CA 0.501 54.509 54.000 0.013 0.000 0.865 82 D CB -0.066 40.740 40.800 0.010 0.000 0.939 82 D HN 0.411 nan 8.370 nan 0.000 0.510 83 L N 0.323 121.588 121.223 0.070 0.000 2.253 83 L HA 0.027 4.364 4.340 -0.005 0.000 0.205 83 L C 2.275 179.277 176.870 0.221 0.000 1.078 83 L CA 0.466 55.410 54.840 0.174 0.000 0.805 83 L CB -0.794 41.365 42.059 0.167 0.000 0.963 83 L HN -0.074 nan 8.230 nan 0.000 0.459 84 S N 0.217 115.971 115.700 0.090 0.000 2.426 84 S HA -0.264 4.203 4.470 -0.005 0.000 0.220 84 S C 1.532 176.186 174.600 0.090 0.000 1.040 84 S CA 1.550 59.783 58.200 0.055 0.000 1.094 84 S CB -0.476 62.719 63.200 -0.009 0.000 1.072 84 S HN 0.420 nan 8.310 nan 0.000 0.415 85 D N 0.406 120.839 120.400 0.056 0.000 5.151 85 D HA -0.250 4.387 4.640 -0.005 0.000 0.243 85 D C 1.700 178.049 176.300 0.082 0.000 1.563 85 D CA 2.108 56.139 54.000 0.052 0.000 0.858 85 D CB -0.289 40.522 40.800 0.018 0.000 0.880 85 D HN 0.256 nan 8.370 nan 0.000 0.721 86 L N -0.534 120.731 121.223 0.069 0.000 2.102 86 L HA -0.027 4.310 4.340 -0.005 0.000 0.202 86 L C 2.233 179.091 176.870 -0.020 0.000 1.076 86 L CA 1.710 56.549 54.840 -0.001 0.000 0.761 86 L CB -0.353 41.661 42.059 -0.075 0.000 0.921 86 L HN 0.085 nan 8.230 nan 0.000 0.444 87 H N -1.395 117.739 119.070 0.107 0.000 2.497 87 H HA 0.277 4.831 4.556 -0.003 0.000 0.282 87 H C 1.941 177.347 175.328 0.131 0.000 1.003 87 H CA 0.840 56.987 56.048 0.165 0.000 1.307 87 H CB 0.071 30.050 29.762 0.362 0.000 1.437 87 H HN 0.448 nan 8.280 nan 0.000 0.544 88 A N 0.052 122.983 122.820 0.185 0.000 1.844 88 A HA -0.103 4.214 4.320 -0.005 0.000 0.212 88 A C 2.018 179.673 177.584 0.117 0.000 1.221 88 A CA 1.165 53.273 52.037 0.117 0.000 0.607 88 A CB -0.580 18.460 19.000 0.068 0.000 0.878 88 A HN 0.456 nan 8.150 nan 0.000 0.451 89 H N -0.652 118.438 119.070 0.034 0.000 2.294 89 H HA 0.042 4.595 4.556 -0.005 0.000 0.306 89 H C 2.004 177.344 175.328 0.020 0.000 1.065 89 H CA 1.502 57.563 56.048 0.021 0.000 1.343 89 H CB 0.054 29.823 29.762 0.011 0.000 1.396 89 H HN 0.216 nan 8.280 nan 0.000 0.506 90 K N 0.656 121.137 120.400 0.135 0.000 1.991 90 K HA -0.039 4.278 4.320 -0.005 0.000 0.207 90 K C 2.399 179.006 176.600 0.012 0.000 1.045 90 K CA 0.864 57.188 56.287 0.061 0.000 0.937 90 K CB -0.151 32.386 32.500 0.062 0.000 0.720 90 K HN 0.274 nan 8.250 nan 0.000 0.438 91 L N 0.414 121.653 121.223 0.028 0.000 2.416 91 L HA 0.118 4.455 4.340 -0.005 0.000 0.216 91 L C 0.024 176.968 176.870 0.123 0.000 1.098 91 L CA -0.013 54.852 54.840 0.043 0.000 0.840 91 L CB 0.061 42.119 42.059 -0.002 0.000 0.981 91 L HN 0.166 nan 8.230 nan 0.000 0.462 92 R N 0.392 120.964 120.500 0.121 0.000 3.146 92 R HA -0.122 4.215 4.340 -0.005 0.000 0.250 92 R C -0.637 175.817 176.300 0.257 0.000 0.912 92 R CA 0.006 56.189 56.100 0.139 0.000 0.633 92 R CB -2.562 27.774 30.300 0.061 0.000 1.180 92 R HN 0.108 nan 8.270 nan 0.000 0.464 93 V N 0.869 120.955 119.914 0.287 0.000 2.508 93 V HA 0.034 4.151 4.120 -0.005 0.000 0.281 93 V C 0.999 177.255 176.094 0.270 0.000 1.041 93 V CA -0.352 62.067 62.300 0.198 0.000 1.016 93 V CB 1.294 33.118 31.823 0.001 0.000 0.984 93 V HN 0.214 nan 8.190 nan 0.000 0.478 94 D N 6.986 127.531 120.400 0.242 0.000 2.346 94 D HA 0.175 4.812 4.640 -0.005 0.000 0.260 94 D C -1.409 174.993 176.300 0.170 0.000 1.252 94 D CA -1.914 52.200 54.000 0.190 0.000 0.895 94 D CB 1.537 42.453 40.800 0.193 0.000 1.097 94 D HN 0.266 nan 8.370 nan 0.000 0.489 95 P HA -0.204 nan 4.420 nan 0.000 0.222 95 P C 1.238 178.634 177.300 0.159 0.000 1.139 95 P CA 0.886 64.091 63.100 0.176 0.000 0.790 95 P CB 0.020 31.750 31.700 0.051 0.000 0.757 96 V N -4.532 115.434 119.914 0.086 0.000 3.041 96 V HA -0.074 4.044 4.120 -0.005 0.000 0.260 96 V C 1.593 177.671 176.094 -0.027 0.000 1.105 96 V CA 1.492 63.806 62.300 0.023 0.000 1.125 96 V CB -1.572 30.256 31.823 0.009 0.000 0.730 96 V HN 0.056 nan 8.190 nan 0.000 0.479 97 N N 0.353 119.033 118.700 -0.034 0.000 2.300 97 N HA 0.118 4.855 4.740 -0.005 0.000 0.179 97 N C 1.307 176.674 175.510 -0.240 0.000 1.016 97 N CA 1.014 53.963 53.050 -0.168 0.000 0.876 97 N CB -0.327 37.984 38.487 -0.292 0.000 0.979 97 N HN 0.466 nan 8.380 nan 0.000 0.432 98 F N 0.949 120.828 119.950 -0.119 0.000 2.664 98 F HA -0.020 4.496 4.527 -0.018 0.000 0.297 98 F C 2.090 177.832 175.800 -0.096 0.000 1.164 98 F CA 0.869 58.797 58.000 -0.121 0.000 1.472 98 F CB 0.146 39.064 39.000 -0.137 0.000 1.108 98 F HN 0.000 nan 8.300 nan 0.000 0.596 99 K N -0.169 120.238 120.400 0.011 0.000 2.491 99 K HA 0.153 4.470 4.320 -0.005 0.000 0.211 99 K C 1.034 177.580 176.600 -0.090 0.000 1.210 99 K CA 0.291 56.574 56.287 -0.007 0.000 1.003 99 K CB 0.414 32.908 32.500 -0.009 0.000 1.009 99 K HN 0.289 nan 8.250 nan 0.000 0.577 100 L N 0.429 121.530 121.223 -0.202 0.000 2.638 100 L HA 0.208 4.545 4.340 -0.005 0.000 0.232 100 L C 1.782 178.574 176.870 -0.130 0.000 1.099 100 L CA -0.002 54.606 54.840 -0.386 0.000 0.883 100 L CB -0.200 41.187 42.059 -1.120 0.000 1.136 100 L HN -0.039 nan 8.230 nan 0.000 0.492 101 L N -0.186 120.992 121.223 -0.075 0.000 2.072 101 L HA 0.024 4.361 4.340 -0.005 0.000 0.205 101 L C 2.373 179.264 176.870 0.036 0.000 1.079 101 L CA 1.513 56.345 54.840 -0.013 0.000 0.752 101 L CB -0.412 41.605 42.059 -0.069 0.000 0.906 101 L HN 0.166 nan 8.230 nan 0.000 0.436 102 S N -1.486 114.241 115.700 0.046 0.000 2.469 102 S HA -0.227 4.240 4.470 -0.005 0.000 0.238 102 S C 1.739 176.419 174.600 0.132 0.000 0.998 102 S CA 1.350 59.603 58.200 0.089 0.000 0.957 102 S CB -0.596 62.654 63.200 0.083 0.000 0.764 102 S HN 0.817 nan 8.310 nan 0.000 0.514 103 H N -0.355 118.736 119.070 0.036 0.000 2.595 103 H HA 0.362 4.919 4.556 0.002 0.000 0.265 103 H C 1.715 177.083 175.328 0.067 0.000 0.953 103 H CA 0.860 56.947 56.048 0.066 0.000 1.197 103 H CB 0.082 29.880 29.762 0.061 0.000 1.438 103 H HN 0.124 nan 8.280 nan 0.000 0.531 104 S N -0.149 115.535 115.700 -0.027 0.000 2.486 104 S HA 0.107 4.574 4.470 -0.005 0.000 0.220 104 S C 1.866 176.403 174.600 -0.105 0.000 1.011 104 S CA 0.037 58.191 58.200 -0.077 0.000 0.921 104 S CB 0.061 63.303 63.200 0.069 0.000 0.785 104 S HN 0.378 nan 8.310 nan 0.000 0.517 105 L N 1.178 122.379 121.223 -0.037 0.000 1.994 105 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 105 L C 2.117 178.920 176.870 -0.113 0.000 1.071 105 L CA 1.321 56.154 54.840 -0.011 0.000 0.745 105 L CB -0.430 41.700 42.059 0.119 0.000 0.892 105 L HN 0.325 nan 8.230 nan 0.000 0.431 106 L N -1.325 119.831 121.223 -0.112 0.000 2.017 106 L HA -0.229 4.108 4.340 -0.005 0.000 0.208 106 L C 2.545 179.115 176.870 -0.501 0.000 1.073 106 L CA 0.941 55.662 54.840 -0.198 0.000 0.745 106 L CB -0.599 41.443 42.059 -0.028 0.000 0.894 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 V N -0.342 119.304 119.914 -0.446 0.000 2.380 107 V HA -0.330 3.787 4.120 -0.005 0.000 0.251 107 V C 2.555 178.367 176.094 -0.470 0.000 1.063 107 V CA 2.411 64.441 62.300 -0.449 0.000 1.055 107 V CB -0.441 31.121 31.823 -0.435 0.000 0.657 107 V HN 0.507 nan 8.190 nan 0.000 0.455 108 T N -0.384 113.917 114.554 -0.422 0.000 2.809 108 T HA -0.007 4.340 4.350 -0.005 0.000 0.260 108 T C 1.830 176.183 174.700 -0.578 0.000 1.039 108 T CA 1.142 62.975 62.100 -0.445 0.000 1.141 108 T CB -0.185 68.504 68.868 -0.299 0.000 0.869 108 T HN 0.291 nan 8.240 nan 0.000 0.437 109 L N 0.831 121.749 121.223 -0.508 0.000 2.127 109 L HA -0.137 4.200 4.340 -0.005 0.000 0.211 109 L C 2.910 179.372 176.870 -0.680 0.000 1.089 109 L CA 1.143 55.683 54.840 -0.501 0.000 0.757 109 L CB -0.601 41.273 42.059 -0.308 0.000 0.899 109 L HN 0.258 nan 8.230 nan 0.000 0.434 110 A N 0.081 122.321 122.820 -0.966 0.000 1.855 110 A HA -0.228 4.089 4.320 -0.005 0.000 0.215 110 A C 2.538 179.846 177.584 -0.461 0.000 1.191 110 A CA 1.557 52.982 52.037 -1.021 0.000 0.613 110 A CB -1.080 17.295 19.000 -1.042 0.000 0.829 110 A HN 0.654 nan 8.150 nan 0.000 0.442 111 C N -1.842 117.197 119.300 -0.434 0.000 2.429 111 C HA -0.071 4.387 4.460 -0.005 0.000 0.277 111 C C 2.508 177.352 174.990 -0.243 0.000 1.262 111 C CA 1.067 59.893 59.018 -0.320 0.000 1.733 111 C CB -1.845 25.672 27.740 -0.371 0.000 2.010 111 C HN 0.635 nan 8.230 nan 0.000 0.483 112 H N 1.295 120.189 119.070 -0.292 0.000 2.389 112 H HA 0.194 4.748 4.556 -0.004 0.000 0.299 112 H C 1.200 176.445 175.328 -0.140 0.000 1.081 112 H CA 1.117 57.017 56.048 -0.247 0.000 1.345 112 H CB -0.231 29.258 29.762 -0.455 0.000 1.393 112 H HN 0.503 nan 8.280 nan 0.000 0.520 113 L N 2.332 123.536 121.223 -0.030 0.000 2.935 113 L HA 0.175 4.512 4.340 -0.005 0.000 0.243 113 L C -1.534 175.378 176.870 0.068 0.000 1.313 113 L CA -1.249 53.611 54.840 0.033 0.000 0.969 113 L CB 1.188 43.285 42.059 0.064 0.000 1.320 113 L HN -0.005 nan 8.230 nan 0.000 0.511 114 P HA -0.202 nan 4.420 nan 0.000 0.217 114 P C 0.700 178.070 177.300 0.118 0.000 1.151 114 P CA 1.605 64.754 63.100 0.082 0.000 0.849 114 P CB 0.246 31.974 31.700 0.045 0.000 0.787 115 N N -1.065 117.689 118.700 0.090 0.000 2.356 115 N HA -0.007 4.730 4.740 -0.005 0.000 0.178 115 N C 0.947 176.507 175.510 0.084 0.000 1.075 115 N CA 0.274 53.370 53.050 0.076 0.000 0.889 115 N CB 0.153 38.670 38.487 0.051 0.000 0.999 115 N HN 0.190 nan 8.380 nan 0.000 0.464 116 D N 0.056 120.521 120.400 0.108 0.000 2.350 116 D HA -0.016 4.621 4.640 -0.005 0.000 0.213 116 D C -0.234 176.166 176.300 0.167 0.000 1.031 116 D CA 0.190 54.258 54.000 0.114 0.000 0.861 116 D CB 0.186 41.049 40.800 0.105 0.000 0.926 116 D HN 0.087 nan 8.370 nan 0.000 0.520 117 F N 2.837 122.798 119.950 0.019 0.000 2.640 117 F HA 0.112 4.634 4.527 -0.009 0.000 0.331 117 F C 0.630 176.459 175.800 0.048 0.000 1.200 117 F CA -0.686 57.324 58.000 0.017 0.000 1.278 117 F CB -0.207 38.781 39.000 -0.020 0.000 1.571 117 F HN -0.313 nan 8.300 nan 0.000 0.576 118 T N 0.687 115.165 114.554 -0.127 0.000 2.882 118 T HA 0.281 4.628 4.350 -0.005 0.000 0.287 118 T C -1.460 173.112 174.700 -0.214 0.000 1.014 118 T CA -1.779 60.252 62.100 -0.116 0.000 1.049 118 T CB 1.425 70.265 68.868 -0.047 0.000 1.001 118 T HN 0.105 nan 8.240 nan 0.000 0.525 119 P HA -0.228 nan 4.420 nan 0.000 0.219 119 P C 1.548 178.780 177.300 -0.115 0.000 1.158 119 P CA 2.083 65.101 63.100 -0.136 0.000 0.895 119 P CB -0.422 31.220 31.700 -0.098 0.000 0.792 120 A N -1.196 121.573 122.820 -0.084 0.000 2.015 120 A HA -0.070 4.247 4.320 -0.005 0.000 0.219 120 A C 2.309 179.865 177.584 -0.046 0.000 1.163 120 A CA 1.536 53.541 52.037 -0.054 0.000 0.646 120 A CB -1.239 17.740 19.000 -0.036 0.000 0.806 120 A HN 0.121 nan 8.150 nan 0.000 0.448 121 V N -1.607 118.260 119.914 -0.079 0.000 2.575 121 V HA -0.126 3.992 4.120 -0.005 0.000 0.242 121 V C 2.177 178.227 176.094 -0.074 0.000 1.045 121 V CA 1.559 63.825 62.300 -0.057 0.000 1.065 121 V CB -1.024 30.777 31.823 -0.037 0.000 0.717 121 V HN 0.799 nan 8.190 nan 0.000 0.467 122 H N 0.956 119.766 119.070 -0.432 0.000 2.267 122 H HA -0.308 4.243 4.556 -0.008 0.000 0.291 122 H C 2.277 177.539 175.328 -0.110 0.000 1.094 122 H CA 2.180 57.970 56.048 -0.429 0.000 1.227 122 H CB 0.000 29.403 29.762 -0.600 0.000 1.351 122 H HN 0.407 nan 8.280 nan 0.000 0.483 123 A N -0.313 122.548 122.820 0.068 0.000 1.917 123 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 123 A C 2.538 180.169 177.584 0.079 0.000 1.182 123 A CA 2.198 54.257 52.037 0.036 0.000 0.633 123 A CB -0.718 18.271 19.000 -0.018 0.000 0.819 123 A HN 0.536 nan 8.150 nan 0.000 0.448 124 S N -0.706 115.036 115.700 0.069 0.000 2.436 124 S HA 0.094 4.561 4.470 -0.005 0.000 0.228 124 S C 1.678 176.362 174.600 0.141 0.000 1.014 124 S CA 0.949 59.196 58.200 0.078 0.000 0.950 124 S CB -0.222 63.001 63.200 0.037 0.000 0.784 124 S HN 0.450 nan 8.310 nan 0.000 0.504 125 L N 0.960 122.284 121.223 0.168 0.000 2.270 125 L HA 0.009 4.346 4.340 -0.005 0.000 0.210 125 L C 2.165 179.210 176.870 0.291 0.000 1.104 125 L CA 0.833 55.825 54.840 0.253 0.000 0.804 125 L CB -0.242 41.972 42.059 0.257 0.000 0.937 125 L HN 0.197 nan 8.230 nan 0.000 0.450 126 D N 0.195 120.742 120.400 0.245 0.000 2.078 126 D HA -0.226 4.412 4.640 -0.005 0.000 0.193 126 D C 2.150 178.541 176.300 0.152 0.000 0.990 126 D CA 1.372 55.497 54.000 0.207 0.000 0.827 126 D CB 0.197 41.123 40.800 0.210 0.000 0.975 126 D HN -0.052 nan 8.370 nan 0.000 0.451 127 K N -0.908 119.573 120.400 0.135 0.000 2.077 127 K HA -0.215 4.102 4.320 -0.005 0.000 0.213 127 K C 1.942 178.620 176.600 0.131 0.000 1.051 127 K CA 1.505 57.855 56.287 0.106 0.000 0.929 127 K CB -0.430 32.128 32.500 0.097 0.000 0.715 127 K HN 0.145 nan 8.250 nan 0.000 0.451 128 F N 1.356 121.318 119.950 0.021 0.000 1.997 128 F HA -0.223 4.303 4.527 -0.001 0.000 0.296 128 F C 1.710 177.506 175.800 -0.008 0.000 1.160 128 F CA 1.652 59.650 58.000 -0.004 0.000 1.176 128 F CB -0.748 38.248 39.000 -0.006 0.000 0.964 128 F HN -0.071 nan 8.300 nan 0.000 0.484 129 L N 0.283 121.449 121.223 -0.096 0.000 2.151 129 L HA -0.303 4.034 4.340 -0.005 0.000 0.215 129 L C 2.619 179.430 176.870 -0.099 0.000 1.084 129 L CA 1.328 56.087 54.840 -0.134 0.000 0.764 129 L CB -1.446 40.667 42.059 0.091 0.000 0.891 129 L HN 0.364 nan 8.230 nan 0.000 0.435 130 A N -0.448 122.349 122.820 -0.038 0.000 2.067 130 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 130 A C 2.057 179.581 177.584 -0.101 0.000 1.158 130 A CA 2.030 54.044 52.037 -0.038 0.000 0.661 130 A CB -0.622 18.379 19.000 0.001 0.000 0.801 130 A HN 0.613 nan 8.150 nan 0.000 0.452 131 N N -1.321 117.283 118.700 -0.160 0.000 2.545 131 N HA -0.028 4.709 4.740 -0.005 0.000 0.190 131 N C 1.454 176.818 175.510 -0.242 0.000 1.043 131 N CA 0.756 53.707 53.050 -0.164 0.000 0.879 131 N CB 0.230 38.649 38.487 -0.113 0.000 1.210 131 N HN 0.053 nan 8.380 nan 0.000 0.437 132 V N 0.963 120.648 119.914 -0.382 0.000 2.250 132 V HA -0.290 3.827 4.120 -0.005 0.000 0.250 132 V C 2.176 178.082 176.094 -0.313 0.000 1.060 132 V CA 2.028 64.093 62.300 -0.391 0.000 1.030 132 V CB -0.885 30.622 31.823 -0.525 0.000 0.643 132 V HN 0.340 nan 8.190 nan 0.000 0.445 133 S N -0.531 115.008 115.700 -0.269 0.000 2.380 133 S HA -0.266 4.201 4.470 -0.005 0.000 0.229 133 S C 2.010 176.343 174.600 -0.444 0.000 1.043 133 S CA 2.190 60.196 58.200 -0.324 0.000 1.038 133 S CB -0.490 62.648 63.200 -0.104 0.000 0.872 133 S HN 0.742 nan 8.310 nan 0.000 0.456 134 T N 1.644 116.031 114.554 -0.278 0.000 2.770 134 T HA 0.006 4.353 4.350 -0.005 0.000 0.263 134 T C 1.980 176.545 174.700 -0.225 0.000 1.039 134 T CA 1.023 62.988 62.100 -0.224 0.000 1.142 134 T CB -0.400 68.384 68.868 -0.141 0.000 0.868 134 T HN 0.176 nan 8.240 nan 0.000 0.435 135 V N 2.023 121.812 119.914 -0.208 0.000 2.252 135 V HA -0.165 3.953 4.120 -0.005 0.000 0.249 135 V C 2.505 178.471 176.094 -0.214 0.000 1.056 135 V CA 1.587 63.782 62.300 -0.175 0.000 1.022 135 V CB -0.687 31.047 31.823 -0.148 0.000 0.641 135 V HN 0.462 nan 8.190 nan 0.000 0.445 136 L N 0.495 121.525 121.223 -0.323 0.000 2.349 136 L HA -0.097 4.240 4.340 -0.005 0.000 0.220 136 L C 1.391 178.035 176.870 -0.376 0.000 1.130 136 L CA 1.715 56.339 54.840 -0.360 0.000 0.791 136 L CB -0.815 40.922 42.059 -0.537 0.000 0.918 136 L HN 0.576 nan 8.230 nan 0.000 0.444 137 T N -3.006 111.298 114.554 -0.416 0.000 3.278 137 T HA 0.316 4.663 4.350 -0.005 0.000 0.246 137 T C 0.234 174.851 174.700 -0.138 0.000 1.281 137 T CA -0.455 61.487 62.100 -0.263 0.000 1.281 137 T CB 0.208 68.887 68.868 -0.315 0.000 1.064 137 T HN 0.204 nan 8.240 nan 0.000 0.628 138 S N 0.150 115.794 115.700 -0.094 0.000 2.715 138 S HA 0.798 5.265 4.470 -0.005 0.000 0.307 138 S C -0.292 174.295 174.600 -0.022 0.000 1.119 138 S CA -0.953 57.210 58.200 -0.062 0.000 0.937 138 S CB 1.782 64.939 63.200 -0.072 0.000 1.150 138 S HN 0.473 nan 8.310 nan 0.000 0.521 139 K N 0.000 120.390 120.400 -0.017 0.000 2.780 139 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 139 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 139 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543