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 2hbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.953 125.191 121.223 0.025 0.000 2.456 2 L HA 0.428 4.768 4.340 0.000 0.000 0.277 2 L C 0.818 177.703 176.870 0.025 0.000 1.124 2 L CA 0.436 55.299 54.840 0.038 0.000 0.880 2 L CB 1.067 43.165 42.059 0.066 0.000 1.192 2 L HN 0.860 nan 8.230 nan 0.000 0.463 3 S N 3.388 119.100 115.700 0.019 0.000 2.681 3 S HA 0.397 4.867 4.470 0.000 0.000 0.270 3 S C -1.875 172.731 174.600 0.010 0.000 1.209 3 S CA -1.257 56.949 58.200 0.011 0.000 0.988 3 S CB 1.328 64.531 63.200 0.007 0.000 1.006 3 S HN 0.323 nan 8.310 nan 0.000 0.558 4 P HA -0.016 nan 4.420 nan 0.000 0.215 4 P C 1.592 178.893 177.300 0.001 0.000 1.153 4 P CA 1.953 65.055 63.100 0.004 0.000 0.853 4 P CB -0.270 31.431 31.700 0.003 0.000 0.788 5 A N -0.238 122.583 122.820 0.001 0.000 1.902 5 A HA -0.229 4.091 4.320 0.000 0.000 0.217 5 A C 2.018 179.602 177.584 -0.001 0.000 1.181 5 A CA 2.031 54.068 52.037 -0.001 0.000 0.623 5 A CB -1.412 17.587 19.000 -0.002 0.000 0.818 5 A HN 0.094 nan 8.150 nan 0.000 0.443 6 D N -0.091 120.311 120.400 0.005 0.000 2.092 6 D HA -0.138 4.502 4.640 0.000 0.000 0.193 6 D C 1.937 178.234 176.300 -0.005 0.000 0.994 6 D CA 1.524 55.531 54.000 0.011 0.000 0.828 6 D CB -0.306 40.512 40.800 0.030 0.000 0.963 6 D HN 0.490 nan 8.370 nan 0.000 0.450 7 K N -0.029 120.367 120.400 -0.006 0.000 2.103 7 K HA -0.087 4.233 4.320 0.000 0.000 0.207 7 K C 2.160 178.735 176.600 -0.041 0.000 1.048 7 K CA 1.307 57.578 56.287 -0.028 0.000 0.930 7 K CB -0.166 32.328 32.500 -0.010 0.000 0.716 7 K HN 0.069 nan 8.250 nan 0.000 0.444 8 T N 1.243 115.784 114.554 -0.021 0.000 2.821 8 T HA -0.064 4.286 4.350 0.000 0.000 0.267 8 T C 1.517 176.208 174.700 -0.015 0.000 1.046 8 T CA 1.135 63.225 62.100 -0.016 0.000 1.139 8 T CB -0.165 68.698 68.868 -0.007 0.000 0.871 8 T HN 0.199 nan 8.240 nan 0.000 0.454 9 N N 0.947 119.639 118.700 -0.014 0.000 2.171 9 N HA -0.023 4.717 4.740 0.000 0.000 0.184 9 N C 2.023 177.528 175.510 -0.008 0.000 1.021 9 N CA 0.648 53.696 53.050 -0.004 0.000 0.854 9 N CB -0.707 37.781 38.487 0.001 0.000 0.994 9 N HN 0.193 nan 8.380 nan 0.000 0.426 10 V N 1.937 121.815 119.914 -0.061 0.000 2.255 10 V HA -0.242 3.878 4.120 0.000 0.000 0.247 10 V C 2.213 178.260 176.094 -0.079 0.000 1.051 10 V CA 1.632 63.841 62.300 -0.151 0.000 1.018 10 V CB -0.429 31.141 31.823 -0.422 0.000 0.641 10 V HN 0.305 nan 8.190 nan 0.000 0.445 11 K N 0.121 120.475 120.400 -0.077 0.000 2.063 11 K HA -0.161 4.159 4.320 0.000 0.000 0.208 11 K C 2.312 178.938 176.600 0.043 0.000 1.048 11 K CA 1.547 57.827 56.287 -0.013 0.000 0.928 11 K CB -0.466 32.017 32.500 -0.030 0.000 0.713 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.551 124.387 122.820 0.027 0.000 1.858 12 A HA -0.131 4.189 4.320 0.000 0.000 0.216 12 A C 2.402 180.020 177.584 0.057 0.000 1.190 12 A CA 1.919 53.977 52.037 0.035 0.000 0.617 12 A CB -0.814 18.201 19.000 0.024 0.000 0.827 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 A N -1.590 121.279 122.820 0.081 0.000 1.877 13 A HA -0.200 4.120 4.320 0.000 0.000 0.216 13 A C 2.175 179.830 177.584 0.118 0.000 1.186 13 A CA 1.401 53.506 52.037 0.113 0.000 0.620 13 A CB -0.956 18.138 19.000 0.157 0.000 0.822 13 A HN 0.821 nan 8.150 nan 0.000 0.443 14 W N 0.619 121.904 121.300 -0.025 0.000 2.388 14 W HA -0.118 4.543 4.660 0.002 0.000 0.294 14 W C 2.135 178.643 176.519 -0.017 0.000 1.212 14 W CA 1.423 58.753 57.345 -0.024 0.000 1.271 14 W CB -0.351 29.055 29.460 -0.090 0.000 1.126 14 W HN 0.411 nan 8.180 nan 0.000 0.535 15 G N 0.379 109.217 108.800 0.063 0.000 2.448 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 15 G C 1.597 176.453 174.900 -0.072 0.000 1.127 15 G CA 0.758 45.855 45.100 -0.006 0.000 0.766 15 G HN 0.057 nan 8.290 nan 0.000 0.552 16 K N 0.662 121.025 120.400 -0.062 0.000 2.228 16 K HA 0.069 4.389 4.320 0.000 0.000 0.202 16 K C 2.463 179.009 176.600 -0.090 0.000 1.051 16 K CA 0.467 56.727 56.287 -0.045 0.000 0.960 16 K CB -0.217 32.286 32.500 0.005 0.000 0.743 16 K HN 0.235 nan 8.250 nan 0.000 0.458 17 V N 0.678 120.453 119.914 -0.232 0.000 2.343 17 V HA -0.159 3.961 4.120 0.000 0.000 0.247 17 V C 1.886 177.753 176.094 -0.378 0.000 1.051 17 V CA 1.565 63.646 62.300 -0.365 0.000 1.036 17 V CB -1.154 30.161 31.823 -0.847 0.000 0.654 17 V HN 0.653 nan 8.190 nan 0.000 0.451 18 G N 0.402 108.980 108.800 -0.370 0.000 2.672 18 G HA2 -0.386 3.574 3.960 0.000 0.000 0.324 18 G HA3 -0.386 3.574 3.960 0.000 0.000 0.324 18 G C 1.159 175.865 174.900 -0.323 0.000 1.286 18 G CA 0.929 45.860 45.100 -0.280 0.000 1.004 18 G HN 1.161 nan 8.290 nan 0.000 0.548 19 A N -1.162 121.441 122.820 -0.361 0.000 2.216 19 A HA 0.134 4.454 4.320 0.000 0.000 0.214 19 A C 1.777 179.071 177.584 -0.484 0.000 1.160 19 A CA 1.937 53.746 52.037 -0.381 0.000 0.725 19 A CB -0.474 18.299 19.000 -0.377 0.000 0.784 19 A HN 0.705 nan 8.150 nan 0.000 0.472 20 H N -0.762 118.033 119.070 -0.458 0.000 2.547 20 H HA 0.245 4.801 4.556 -0.000 0.000 0.266 20 H C 2.284 177.078 175.328 -0.891 0.000 0.988 20 H CA 0.585 56.193 56.048 -0.733 0.000 1.147 20 H CB -0.239 28.867 29.762 -1.092 0.000 1.365 20 H HN 0.547 nan 8.280 nan 0.000 0.589 21 A N 0.989 123.498 122.820 -0.518 0.000 1.927 21 A HA -0.189 4.131 4.320 0.000 0.000 0.220 21 A C 2.790 180.294 177.584 -0.134 0.000 1.185 21 A CA 1.838 53.672 52.037 -0.339 0.000 0.639 21 A CB -1.152 17.762 19.000 -0.143 0.000 0.820 21 A HN 0.465 nan 8.150 nan 0.000 0.451 22 G N -0.518 108.216 108.800 -0.109 0.000 2.433 22 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 22 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 22 G C 1.390 176.287 174.900 -0.006 0.000 1.186 22 G CA 1.057 46.140 45.100 -0.028 0.000 0.779 22 G HN 0.676 nan 8.290 nan 0.000 0.543 23 E N -0.292 119.879 120.200 -0.048 0.000 2.085 23 E HA -0.167 4.183 4.350 0.000 0.000 0.194 23 E C 2.309 179.008 176.600 0.166 0.000 0.994 23 E CA 1.208 57.629 56.400 0.035 0.000 0.801 23 E CB -0.263 29.448 29.700 0.019 0.000 0.743 23 E HN 0.501 nan 8.360 nan 0.000 0.453 24 Y N 0.494 120.726 120.300 -0.112 0.000 2.242 24 Y HA -0.028 4.521 4.550 -0.000 0.000 0.291 24 Y C 2.562 178.451 175.900 -0.017 0.000 1.137 24 Y CA 0.932 58.961 58.100 -0.118 0.000 1.181 24 Y CB -1.251 37.102 38.460 -0.178 0.000 0.989 24 Y HN 0.088 nan 8.280 nan 0.000 0.527 25 G N -0.352 108.554 108.800 0.177 0.000 2.418 25 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 25 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 25 G C 1.941 176.895 174.900 0.089 0.000 1.158 25 G CA 1.138 46.317 45.100 0.131 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.545 26 A N 0.369 123.245 122.820 0.093 0.000 1.929 26 A HA 0.085 4.405 4.320 0.000 0.000 0.216 26 A C 2.117 179.746 177.584 0.075 0.000 1.176 26 A CA 1.833 53.923 52.037 0.089 0.000 0.628 26 A CB -0.339 18.715 19.000 0.089 0.000 0.816 26 A HN 0.456 nan 8.150 nan 0.000 0.444 27 E N -0.033 120.218 120.200 0.085 0.000 2.072 27 E HA -0.109 4.241 4.350 0.000 0.000 0.191 27 E C 2.158 178.769 176.600 0.018 0.000 0.985 27 E CA 0.922 57.364 56.400 0.071 0.000 0.801 27 E CB -0.220 29.535 29.700 0.091 0.000 0.750 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 0.814 123.639 122.820 0.008 0.000 1.902 28 A HA -0.175 4.145 4.320 0.000 0.000 0.217 28 A C 2.067 179.582 177.584 -0.115 0.000 1.181 28 A CA 1.028 53.045 52.037 -0.035 0.000 0.623 28 A CB -0.536 18.465 19.000 0.002 0.000 0.818 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 L N -0.129 121.007 121.223 -0.147 0.000 2.017 29 L HA -0.150 4.190 4.340 0.000 0.000 0.208 29 L C 2.416 178.993 176.870 -0.489 0.000 1.073 29 L CA 2.323 56.925 54.840 -0.397 0.000 0.745 29 L CB -0.864 41.064 42.059 -0.217 0.000 0.894 29 L HN 0.633 nan 8.230 nan 0.000 0.432 30 E N -0.724 119.408 120.200 -0.113 0.000 2.077 30 E HA -0.230 4.120 4.350 0.000 0.000 0.193 30 E C 2.323 178.927 176.600 0.006 0.000 0.989 30 E CA 0.979 57.411 56.400 0.053 0.000 0.800 30 E CB 0.056 29.837 29.700 0.136 0.000 0.746 30 E HN 0.396 nan 8.360 nan 0.000 0.452 31 R N -0.040 120.437 120.500 -0.038 0.000 2.096 31 R HA -0.116 4.224 4.340 0.000 0.000 0.235 31 R C 2.493 178.781 176.300 -0.020 0.000 1.127 31 R CA 1.556 57.635 56.100 -0.034 0.000 0.968 31 R CB -0.279 29.994 30.300 -0.045 0.000 0.861 31 R HN 0.330 nan 8.270 nan 0.000 0.440 32 M N 0.003 119.560 119.600 -0.072 0.000 2.099 32 M HA -0.144 4.336 4.480 0.000 0.000 0.262 32 M C 1.345 177.685 176.300 0.067 0.000 1.067 32 M CA 1.745 57.061 55.300 0.026 0.000 1.124 32 M CB -0.017 32.455 32.600 -0.215 0.000 1.353 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.767 120.746 119.950 0.048 0.000 2.161 33 F HA -0.183 4.344 4.527 0.000 0.000 0.300 33 F C 2.114 177.922 175.800 0.013 0.000 1.089 33 F CA 1.255 59.265 58.000 0.018 0.000 1.282 33 F CB -1.121 37.854 39.000 -0.042 0.000 1.010 33 F HN 0.167 nan 8.300 nan 0.000 0.485 34 L N -1.433 119.881 121.223 0.151 0.000 2.068 34 L HA -0.147 4.193 4.340 0.000 0.000 0.204 34 L C 2.433 179.264 176.870 -0.066 0.000 1.076 34 L CA 1.206 56.070 54.840 0.041 0.000 0.753 34 L CB -0.750 41.314 42.059 0.008 0.000 0.910 34 L HN 0.010 nan 8.230 nan 0.000 0.439 35 S N -0.749 114.841 115.700 -0.184 0.000 2.406 35 S HA 0.011 4.481 4.470 0.000 0.000 0.228 35 S C 0.303 174.450 174.600 -0.754 0.000 1.020 35 S CA 0.882 58.757 58.200 -0.540 0.000 0.965 35 S CB 0.011 62.724 63.200 -0.811 0.000 0.798 35 S HN 0.185 nan 8.310 nan 0.000 0.488 36 F N 0.520 120.511 119.950 0.069 0.000 2.550 36 F HA 0.403 4.930 4.527 0.001 0.000 0.348 36 F C -2.320 173.549 175.800 0.115 0.000 1.219 36 F CA -2.396 55.651 58.000 0.080 0.000 1.203 36 F CB 1.009 40.053 39.000 0.073 0.000 1.436 36 F HN -0.068 nan 8.300 nan 0.000 0.541 37 P HA -0.197 nan 4.420 nan 0.000 0.218 37 P C 1.812 179.222 177.300 0.182 0.000 1.146 37 P CA 1.823 65.023 63.100 0.166 0.000 0.813 37 P CB -0.035 31.720 31.700 0.091 0.000 0.778 38 T N -4.124 110.546 114.554 0.193 0.000 2.929 38 T HA -0.150 4.200 4.350 0.000 0.000 0.271 38 T C 1.666 176.501 174.700 0.225 0.000 1.085 38 T CA 1.779 63.977 62.100 0.164 0.000 1.125 38 T CB -1.703 67.253 68.868 0.147 0.000 0.874 38 T HN 0.234 nan 8.240 nan 0.000 0.494 39 T N 0.226 114.975 114.554 0.324 0.000 2.915 39 T HA 0.034 4.384 4.350 0.000 0.000 0.269 39 T C 1.793 176.837 174.700 0.572 0.000 1.071 39 T CA 0.614 62.987 62.100 0.456 0.000 1.132 39 T CB -0.450 68.646 68.868 0.380 0.000 0.878 39 T HN 0.454 nan 8.240 nan 0.000 0.479 40 K N 1.397 122.023 120.400 0.377 0.000 2.362 40 K HA -0.055 4.265 4.320 0.000 0.000 0.200 40 K C 2.569 179.245 176.600 0.126 0.000 1.046 40 K CA 1.496 57.875 56.287 0.153 0.000 0.952 40 K CB -0.490 31.985 32.500 -0.042 0.000 0.753 40 K HN 0.699 nan 8.250 nan 0.000 0.466 41 T N -1.645 112.946 114.554 0.062 0.000 2.929 41 T HA -0.164 4.186 4.350 0.000 0.000 0.271 41 T C 1.543 176.114 174.700 -0.215 0.000 1.085 41 T CA 0.937 62.962 62.100 -0.125 0.000 1.125 41 T CB -0.329 68.378 68.868 -0.268 0.000 0.874 41 T HN 0.199 nan 8.240 nan 0.000 0.494 42 Y N 0.085 120.405 120.300 0.033 0.000 2.523 42 Y HA 0.396 4.947 4.550 0.001 0.000 0.279 42 Y C 0.529 176.140 175.900 -0.481 0.000 1.139 42 Y CA -0.711 57.264 58.100 -0.207 0.000 1.296 42 Y CB 0.018 38.291 38.460 -0.312 0.000 1.045 42 Y HN 0.235 nan 8.280 nan 0.000 0.538 43 F N 0.654 120.559 119.950 -0.074 0.000 2.739 43 F HA 0.345 4.872 4.527 -0.000 0.000 0.345 43 F C -1.706 173.965 175.800 -0.216 0.000 1.373 43 F CA -2.533 55.250 58.000 -0.362 0.000 1.160 43 F CB 0.378 38.907 39.000 -0.785 0.000 1.137 43 F HN -0.100 nan 8.300 nan 0.000 0.524 44 P HA -0.184 nan 4.420 nan 0.000 0.223 44 P C 1.166 178.564 177.300 0.164 0.000 1.151 44 P CA 1.599 64.766 63.100 0.111 0.000 0.787 44 P CB -0.090 31.671 31.700 0.101 0.000 0.788 45 H N -2.870 116.294 119.070 0.157 0.000 2.548 45 H HA 0.178 4.734 4.556 -0.000 0.000 0.265 45 H C 0.482 175.953 175.328 0.238 0.000 0.969 45 H CA -0.536 55.612 56.048 0.166 0.000 1.155 45 H CB -0.980 28.869 29.762 0.145 0.000 1.394 45 H HN 0.003 nan 8.280 nan 0.000 0.570 46 F N 2.454 122.185 119.950 -0.367 0.000 2.406 46 F HA 0.167 4.694 4.527 -0.000 0.000 0.327 46 F C 0.692 176.413 175.800 -0.132 0.000 1.153 46 F CA -0.736 57.121 58.000 -0.238 0.000 1.218 46 F CB 0.757 39.618 39.000 -0.233 0.000 1.215 46 F HN 0.032 nan 8.300 nan 0.000 0.570 47 D N 2.417 122.821 120.400 0.006 0.000 2.428 47 D HA 0.206 4.846 4.640 0.000 0.000 0.221 47 D C 0.041 176.357 176.300 0.026 0.000 1.123 47 D CA 0.005 54.001 54.000 -0.006 0.000 0.869 47 D CB 0.229 41.003 40.800 -0.043 0.000 1.032 47 D HN 0.452 nan 8.370 nan 0.000 0.506 48 L N 2.635 123.852 121.223 -0.010 0.000 2.653 48 L HA 0.123 4.463 4.340 0.000 0.000 0.232 48 L C 1.000 177.877 176.870 0.012 0.000 1.169 48 L CA -0.350 54.457 54.840 -0.055 0.000 0.951 48 L CB -0.528 41.382 42.059 -0.248 0.000 1.181 48 L HN 0.317 nan 8.230 nan 0.000 0.460 49 S N -1.826 113.891 115.700 0.029 0.000 2.584 49 S HA 0.013 4.483 4.470 0.000 0.000 0.270 49 S C 0.049 174.707 174.600 0.097 0.000 1.346 49 S CA -0.500 57.735 58.200 0.058 0.000 1.018 49 S CB 0.575 63.798 63.200 0.037 0.000 0.899 49 S HN 0.324 nan 8.310 nan 0.000 0.542 50 H N 0.545 119.635 119.070 0.033 0.000 2.929 50 H HA 0.414 4.970 4.556 -0.000 0.000 0.317 50 H C 1.460 176.811 175.328 0.038 0.000 1.031 50 H CA 1.191 57.264 56.048 0.041 0.000 1.466 50 H CB -0.252 29.528 29.762 0.030 0.000 1.482 50 H HN 1.181 nan 8.280 nan 0.000 0.561 51 G N 3.207 111.750 108.800 -0.428 0.000 2.157 51 G HA2 -0.301 3.659 3.960 0.000 0.000 0.239 51 G HA3 -0.301 3.659 3.960 0.000 0.000 0.239 51 G C 0.430 175.259 174.900 -0.117 0.000 0.982 51 G CA 0.304 45.207 45.100 -0.329 0.000 0.650 51 G HN 0.943 nan 8.290 nan 0.000 0.527 52 S N 0.396 116.066 115.700 -0.050 0.000 2.575 52 S HA 0.465 4.935 4.470 0.000 0.000 0.295 52 S C 1.935 176.528 174.600 -0.012 0.000 1.267 52 S CA 0.764 58.955 58.200 -0.015 0.000 1.074 52 S CB 0.834 64.047 63.200 0.021 0.000 0.829 52 S HN 1.738 nan 8.310 nan 0.000 0.497 53 A N 4.405 127.208 122.820 -0.028 0.000 2.019 53 A HA -0.125 4.195 4.320 0.000 0.000 0.219 53 A C 2.156 179.724 177.584 -0.027 0.000 1.164 53 A CA 1.680 53.703 52.037 -0.024 0.000 0.644 53 A CB -0.620 18.362 19.000 -0.031 0.000 0.805 53 A HN 0.950 nan 8.150 nan 0.000 0.449 54 Q N -0.672 119.083 119.800 -0.075 0.000 2.123 54 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 54 Q C 1.902 177.908 176.000 0.009 0.000 0.966 54 Q CA 1.390 57.083 55.803 -0.183 0.000 0.845 54 Q CB -0.044 28.418 28.738 -0.461 0.000 0.907 54 Q HN 0.465 nan 8.270 nan 0.000 0.439 55 V N 0.609 120.613 119.914 0.150 0.000 2.453 55 V HA -0.198 3.922 4.120 0.000 0.000 0.247 55 V C 1.894 178.131 176.094 0.238 0.000 1.048 55 V CA 1.532 64.028 62.300 0.327 0.000 1.049 55 V CB -0.236 31.757 31.823 0.283 0.000 0.672 55 V HN 0.191 nan 8.190 nan 0.000 0.457 56 K N 1.039 121.517 120.400 0.130 0.000 2.057 56 K HA -0.076 4.244 4.320 0.000 0.000 0.207 56 K C 2.138 178.801 176.600 0.106 0.000 1.049 56 K CA 1.489 57.831 56.287 0.091 0.000 0.931 56 K CB -1.150 31.375 32.500 0.042 0.000 0.714 56 K HN 0.477 nan 8.250 nan 0.000 0.440 57 G N -0.512 108.354 108.800 0.111 0.000 2.418 57 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 57 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 57 G C 1.510 176.528 174.900 0.198 0.000 1.158 57 G CA 1.179 46.350 45.100 0.118 0.000 0.771 57 G HN 0.398 nan 8.290 nan 0.000 0.545 58 H N 0.734 119.935 119.070 0.218 0.000 2.389 58 H HA 0.043 4.599 4.556 0.000 0.000 0.299 58 H C 2.681 178.143 175.328 0.222 0.000 1.081 58 H CA 1.682 57.915 56.048 0.308 0.000 1.345 58 H CB -0.537 29.561 29.762 0.560 0.000 1.393 58 H HN 0.228 nan 8.280 nan 0.000 0.520 59 G N 0.148 109.024 108.800 0.127 0.000 2.442 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 59 G C 1.773 176.691 174.900 0.029 0.000 1.141 59 G CA 1.066 46.196 45.100 0.050 0.000 0.763 59 G HN 0.358 nan 8.290 nan 0.000 0.554 60 K N 0.758 121.186 120.400 0.046 0.000 2.097 60 K HA 0.028 4.348 4.320 0.000 0.000 0.205 60 K C 2.422 179.046 176.600 0.040 0.000 1.050 60 K CA 1.243 57.557 56.287 0.045 0.000 0.938 60 K CB -0.187 32.341 32.500 0.046 0.000 0.718 60 K HN 0.272 nan 8.250 nan 0.000 0.442 61 K N -0.384 120.026 120.400 0.017 0.000 2.057 61 K HA -0.067 4.253 4.320 0.000 0.000 0.206 61 K C 1.947 178.546 176.600 -0.003 0.000 1.050 61 K CA 1.388 57.686 56.287 0.018 0.000 0.935 61 K CB -0.113 32.407 32.500 0.035 0.000 0.715 61 K HN -0.056 nan 8.250 nan 0.000 0.439 62 V N 1.435 121.299 119.914 -0.084 0.000 2.358 62 V HA -0.233 3.887 4.120 0.000 0.000 0.246 62 V C 2.339 178.471 176.094 0.063 0.000 1.047 62 V CA 2.008 64.288 62.300 -0.033 0.000 1.035 62 V CB -0.607 31.166 31.823 -0.083 0.000 0.658 62 V HN 0.351 nan 8.190 nan 0.000 0.452 63 A N -0.188 122.696 122.820 0.108 0.000 1.933 63 A HA -0.239 4.081 4.320 0.000 0.000 0.218 63 A C 1.968 179.686 177.584 0.222 0.000 1.175 63 A CA 1.984 54.160 52.037 0.232 0.000 0.628 63 A CB -0.549 18.573 19.000 0.204 0.000 0.814 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 D N 0.049 120.529 120.400 0.133 0.000 2.117 64 D HA -0.008 4.632 4.640 0.000 0.000 0.198 64 D C 2.230 178.585 176.300 0.091 0.000 0.982 64 D CA 1.441 55.510 54.000 0.115 0.000 0.828 64 D CB -0.417 40.434 40.800 0.084 0.000 0.967 64 D HN 0.413 nan 8.370 nan 0.000 0.464 65 A N 0.469 123.332 122.820 0.072 0.000 1.933 65 A HA -0.129 4.191 4.320 0.000 0.000 0.218 65 A C 2.070 179.660 177.584 0.010 0.000 1.175 65 A CA 0.900 52.967 52.037 0.050 0.000 0.628 65 A CB -0.511 18.520 19.000 0.051 0.000 0.814 65 A HN 0.130 nan 8.150 nan 0.000 0.444 66 L N -0.305 120.906 121.223 -0.019 0.000 2.056 66 L HA -0.089 4.251 4.340 0.000 0.000 0.207 66 L C 2.677 179.365 176.870 -0.303 0.000 1.078 66 L CA 2.339 57.079 54.840 -0.166 0.000 0.749 66 L CB -1.364 40.529 42.059 -0.277 0.000 0.901 66 L HN 0.357 nan 8.230 nan 0.000 0.433 67 T N -0.778 113.704 114.554 -0.119 0.000 2.788 67 T HA -0.190 4.160 4.350 0.000 0.000 0.268 67 T C 1.749 176.419 174.700 -0.049 0.000 1.044 67 T CA 1.538 63.631 62.100 -0.011 0.000 1.139 67 T CB -0.263 68.779 68.868 0.291 0.000 0.867 67 T HN 0.275 nan 8.240 nan 0.000 0.454 68 N N 1.277 119.978 118.700 0.003 0.000 2.216 68 N HA 0.033 4.773 4.740 0.000 0.000 0.183 68 N C 1.896 177.430 175.510 0.041 0.000 1.017 68 N CA 1.303 54.376 53.050 0.037 0.000 0.861 68 N CB -0.419 38.132 38.487 0.105 0.000 0.986 68 N HN 0.345 nan 8.380 nan 0.000 0.428 69 A N 0.006 122.847 122.820 0.034 0.000 1.898 69 A HA -0.043 4.277 4.320 0.000 0.000 0.216 69 A C 2.382 180.031 177.584 0.109 0.000 1.181 69 A CA 1.540 53.633 52.037 0.094 0.000 0.620 69 A CB -0.862 18.181 19.000 0.072 0.000 0.819 69 A HN 0.157 nan 8.150 nan 0.000 0.442 70 V N -0.063 119.830 119.914 -0.035 0.000 2.343 70 V HA -0.252 3.868 4.120 0.000 0.000 0.247 70 V C 3.028 179.027 176.094 -0.159 0.000 1.051 70 V CA 1.902 64.071 62.300 -0.218 0.000 1.036 70 V CB -1.233 30.311 31.823 -0.466 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -1.021 121.678 122.820 -0.202 0.000 1.933 71 A HA -0.178 4.142 4.320 0.000 0.000 0.218 71 A C 1.638 178.952 177.584 -0.450 0.000 1.175 71 A CA 1.437 53.268 52.037 -0.344 0.000 0.628 71 A CB -0.454 18.261 19.000 -0.474 0.000 0.814 71 A HN 0.705 nan 8.150 nan 0.000 0.444 72 H N -1.130 117.948 119.070 0.014 0.000 2.502 72 H HA 0.239 4.796 4.556 0.001 0.000 0.268 72 H C 1.320 176.666 175.328 0.030 0.000 1.177 72 H CA 0.085 56.144 56.048 0.018 0.000 0.961 72 H CB 0.001 29.773 29.762 0.015 0.000 1.737 72 H HN 0.209 nan 8.280 nan 0.000 0.569 73 V N 0.709 120.672 119.914 0.081 0.000 2.453 73 V HA -0.241 3.879 4.120 0.000 0.000 0.252 73 V C 1.546 177.692 176.094 0.087 0.000 1.068 73 V CA 2.102 64.464 62.300 0.103 0.000 1.070 73 V CB 0.086 31.940 31.823 0.052 0.000 0.664 73 V HN 0.469 nan 8.190 nan 0.000 0.461 74 D N -0.741 119.702 120.400 0.072 0.000 2.269 74 D HA -0.072 4.568 4.640 0.000 0.000 0.208 74 D C 0.773 177.105 176.300 0.054 0.000 0.963 74 D CA 1.214 55.247 54.000 0.055 0.000 0.864 74 D CB 0.111 40.940 40.800 0.047 0.000 0.936 74 D HN 0.492 nan 8.370 nan 0.000 0.505 75 D N -0.381 120.064 120.400 0.075 0.000 2.945 75 D HA 0.170 4.810 4.640 0.000 0.000 0.366 75 D C 1.423 177.751 176.300 0.047 0.000 1.352 75 D CA -0.152 53.877 54.000 0.047 0.000 0.810 75 D CB 0.099 40.917 40.800 0.032 0.000 1.170 75 D HN -0.121 nan 8.370 nan 0.000 0.461 76 M N 0.048 119.678 119.600 0.050 0.000 2.082 76 M HA -0.095 4.385 4.480 0.000 0.000 0.258 76 M C -0.813 175.484 176.300 -0.005 0.000 1.069 76 M CA 1.920 57.239 55.300 0.032 0.000 1.102 76 M CB -0.996 31.607 32.600 0.006 0.000 1.336 76 M HN 0.107 nan 8.290 nan 0.000 0.404 77 P HA -0.141 nan 4.420 nan 0.000 0.215 77 P C 0.464 177.752 177.300 -0.020 0.000 1.157 77 P CA 1.559 64.643 63.100 -0.026 0.000 0.874 77 P CB -0.252 31.433 31.700 -0.024 0.000 0.790 78 N N -0.700 117.987 118.700 -0.021 0.000 2.142 78 N HA -0.088 4.652 4.740 0.000 0.000 0.186 78 N C 1.814 177.298 175.510 -0.044 0.000 1.023 78 N CA 0.922 53.953 53.050 -0.030 0.000 0.852 78 N CB -0.544 37.919 38.487 -0.039 0.000 0.998 78 N HN 0.030 nan 8.380 nan 0.000 0.424 79 A N 0.920 123.709 122.820 -0.052 0.000 1.933 79 A HA -0.056 4.264 4.320 0.000 0.000 0.218 79 A C 1.735 179.315 177.584 -0.007 0.000 1.175 79 A CA 1.187 53.187 52.037 -0.062 0.000 0.628 79 A CB -0.434 18.564 19.000 -0.003 0.000 0.814 79 A HN 0.218 nan 8.150 nan 0.000 0.444 80 L N -0.775 120.448 121.223 -0.001 0.000 2.741 80 L HA 0.145 4.485 4.340 0.000 0.000 0.237 80 L C 2.125 179.001 176.870 0.011 0.000 1.178 80 L CA 0.331 55.175 54.840 0.006 0.000 0.973 80 L CB 0.132 42.180 42.059 -0.019 0.000 1.255 80 L HN 0.370 nan 8.230 nan 0.000 0.498 81 S N 1.176 116.881 115.700 0.007 0.000 2.368 81 S HA -0.296 4.174 4.470 0.000 0.000 0.226 81 S C 2.227 176.851 174.600 0.041 0.000 1.044 81 S CA 2.000 60.211 58.200 0.018 0.000 1.062 81 S CB 0.057 63.264 63.200 0.011 0.000 0.931 81 S HN 0.544 nan 8.310 nan 0.000 0.440 82 A N 0.648 123.495 122.820 0.045 0.000 1.933 82 A HA 0.035 4.355 4.320 0.000 0.000 0.218 82 A C 2.106 179.743 177.584 0.089 0.000 1.175 82 A CA 1.465 53.539 52.037 0.061 0.000 0.628 82 A CB -0.692 18.339 19.000 0.051 0.000 0.814 82 A HN 0.532 nan 8.150 nan 0.000 0.444 83 L N -0.456 120.828 121.223 0.102 0.000 2.156 83 L HA -0.027 4.313 4.340 0.000 0.000 0.208 83 L C 2.657 179.675 176.870 0.246 0.000 1.095 83 L CA 2.138 57.085 54.840 0.179 0.000 0.770 83 L CB -0.725 41.423 42.059 0.149 0.000 0.914 83 L HN 0.385 nan 8.230 nan 0.000 0.439 84 S N -0.869 114.904 115.700 0.121 0.000 2.356 84 S HA -0.190 4.280 4.470 0.000 0.000 0.223 84 S C 1.722 176.369 174.600 0.077 0.000 1.032 84 S CA 1.531 59.783 58.200 0.087 0.000 1.005 84 S CB -0.297 62.914 63.200 0.019 0.000 0.867 84 S HN 0.520 nan 8.310 nan 0.000 0.449 85 D N 1.025 121.465 120.400 0.066 0.000 2.117 85 D HA -0.090 4.550 4.640 0.000 0.000 0.197 85 D C 1.951 178.261 176.300 0.017 0.000 0.987 85 D CA 0.965 55.001 54.000 0.060 0.000 0.829 85 D CB -0.532 40.370 40.800 0.169 0.000 0.961 85 D HN 0.359 nan 8.370 nan 0.000 0.460 86 L N 0.789 122.048 121.223 0.059 0.000 1.989 86 L HA -0.208 4.132 4.340 0.000 0.000 0.211 86 L C 2.075 178.872 176.870 -0.121 0.000 1.071 86 L CA 1.996 56.828 54.840 -0.012 0.000 0.749 86 L CB -0.763 41.290 42.059 -0.010 0.000 0.890 86 L HN 0.032 nan 8.230 nan 0.000 0.431 87 H N -0.768 118.300 119.070 -0.003 0.000 2.357 87 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 87 H C 2.150 177.341 175.328 -0.227 0.000 1.082 87 H CA 1.550 57.612 56.048 0.024 0.000 1.342 87 H CB -0.402 29.500 29.762 0.233 0.000 1.389 87 H HN 0.508 nan 8.280 nan 0.000 0.511 88 A N 0.368 123.028 122.820 -0.267 0.000 1.898 88 A HA -0.168 4.152 4.320 0.000 0.000 0.216 88 A C 1.494 178.613 177.584 -0.773 0.000 1.181 88 A CA 1.741 53.291 52.037 -0.812 0.000 0.620 88 A CB -0.217 18.358 19.000 -0.707 0.000 0.819 88 A HN 0.480 nan 8.150 nan 0.000 0.442 89 H N -1.447 117.521 119.070 -0.170 0.000 2.639 89 H HA 0.231 4.786 4.556 -0.001 0.000 0.267 89 H C 1.490 176.752 175.328 -0.112 0.000 0.958 89 H CA 1.004 56.975 56.048 -0.128 0.000 1.221 89 H CB 0.274 29.992 29.762 -0.073 0.000 1.446 89 H HN 0.505 nan 8.280 nan 0.000 0.512 90 K N 0.137 120.510 120.400 -0.045 0.000 2.309 90 K HA 0.216 4.536 4.320 0.000 0.000 0.210 90 K C 2.100 178.645 176.600 -0.092 0.000 1.114 90 K CA 0.021 56.275 56.287 -0.055 0.000 0.912 90 K CB 0.524 32.996 32.500 -0.046 0.000 1.198 90 K HN -0.032 nan 8.250 nan 0.000 0.471 91 L N 0.902 122.037 121.223 -0.147 0.000 2.056 91 L HA -0.007 4.333 4.340 0.000 0.000 0.207 91 L C 0.381 177.213 176.870 -0.063 0.000 1.078 91 L CA 0.678 55.433 54.840 -0.142 0.000 0.749 91 L CB -0.423 41.467 42.059 -0.282 0.000 0.901 91 L HN 0.205 nan 8.230 nan 0.000 0.433 92 R N -0.351 120.084 120.500 -0.109 0.000 3.322 92 R HA -0.139 4.201 4.340 0.000 0.000 0.253 92 R C -0.655 175.722 176.300 0.129 0.000 0.987 92 R CA -0.100 55.941 56.100 -0.099 0.000 0.666 92 R CB -2.068 28.182 30.300 -0.083 0.000 1.072 92 R HN 0.075 nan 8.270 nan 0.000 0.447 93 V N 1.025 121.021 119.914 0.138 0.000 2.521 93 V HA -0.008 4.112 4.120 0.000 0.000 0.286 93 V C 1.216 177.465 176.094 0.259 0.000 1.034 93 V CA -0.173 62.048 62.300 -0.131 0.000 1.045 93 V CB 1.130 32.716 31.823 -0.396 0.000 0.974 93 V HN 0.259 nan 8.190 nan 0.000 0.480 94 D N 6.368 126.915 120.400 0.245 0.000 2.488 94 D HA 0.031 4.671 4.640 0.000 0.000 0.238 94 D C -1.521 174.910 176.300 0.217 0.000 1.138 94 D CA -1.160 53.005 54.000 0.276 0.000 0.873 94 D CB 1.841 42.795 40.800 0.257 0.000 1.183 94 D HN 0.262 nan 8.370 nan 0.000 0.458 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 1.542 178.940 177.300 0.164 0.000 1.151 95 P CA 0.500 63.651 63.100 0.085 0.000 0.849 95 P CB 0.214 31.833 31.700 -0.135 0.000 0.787 96 V N -0.245 119.722 119.914 0.089 0.000 2.392 96 V HA -0.308 3.812 4.120 0.000 0.000 0.249 96 V C 1.602 177.705 176.094 0.016 0.000 1.059 96 V CA 2.315 64.641 62.300 0.044 0.000 1.051 96 V CB -1.221 30.623 31.823 0.036 0.000 0.658 96 V HN 0.130 nan 8.190 nan 0.000 0.455 97 N N -0.499 118.203 118.700 0.004 0.000 2.309 97 N HA -0.100 4.640 4.740 0.000 0.000 0.182 97 N C 1.509 176.896 175.510 -0.204 0.000 1.018 97 N CA 1.476 54.453 53.050 -0.121 0.000 0.876 97 N CB -0.322 38.058 38.487 -0.178 0.000 0.972 97 N HN 0.552 nan 8.380 nan 0.000 0.434 98 F N 1.236 121.119 119.950 -0.111 0.000 2.216 98 F HA -0.069 4.459 4.527 0.001 0.000 0.300 98 F C 2.182 177.915 175.800 -0.111 0.000 1.085 98 F CA 0.936 58.865 58.000 -0.119 0.000 1.326 98 F CB 0.002 38.911 39.000 -0.151 0.000 1.027 98 F HN -0.069 nan 8.300 nan 0.000 0.497 99 K N 0.294 120.718 120.400 0.040 0.000 2.155 99 K HA -0.030 4.290 4.320 0.000 0.000 0.203 99 K C 2.070 178.613 176.600 -0.094 0.000 1.052 99 K CA 0.849 57.124 56.287 -0.021 0.000 0.948 99 K CB -0.522 31.951 32.500 -0.044 0.000 0.728 99 K HN 0.346 nan 8.250 nan 0.000 0.448 100 L N 0.262 121.353 121.223 -0.220 0.000 2.072 100 L HA -0.149 4.191 4.340 0.000 0.000 0.205 100 L C 2.392 179.150 176.870 -0.186 0.000 1.079 100 L CA 0.522 55.098 54.840 -0.439 0.000 0.752 100 L CB -0.518 41.134 42.059 -0.678 0.000 0.906 100 L HN 0.074 nan 8.230 nan 0.000 0.436 101 L N -0.420 120.724 121.223 -0.131 0.000 2.093 101 L HA -0.103 4.237 4.340 0.000 0.000 0.208 101 L C 2.564 179.430 176.870 -0.006 0.000 1.085 101 L CA 1.630 56.424 54.840 -0.076 0.000 0.755 101 L CB -0.512 41.480 42.059 -0.112 0.000 0.904 101 L HN 0.060 nan 8.230 nan 0.000 0.435 102 S N -1.143 114.570 115.700 0.022 0.000 2.356 102 S HA -0.275 4.195 4.470 0.000 0.000 0.223 102 S C 1.943 176.607 174.600 0.106 0.000 1.032 102 S CA 1.476 59.717 58.200 0.068 0.000 1.005 102 S CB -0.647 62.595 63.200 0.070 0.000 0.867 102 S HN 0.747 nan 8.310 nan 0.000 0.449 103 H N 0.823 119.909 119.070 0.026 0.000 2.319 103 H HA -0.087 4.468 4.556 -0.000 0.000 0.299 103 H C 2.120 177.495 175.328 0.078 0.000 1.092 103 H CA 1.769 57.857 56.048 0.067 0.000 1.302 103 H CB -0.840 28.960 29.762 0.063 0.000 1.373 103 H HN 0.382 nan 8.280 nan 0.000 0.497 104 C N 0.106 119.372 119.300 -0.057 0.000 2.435 104 C HA -0.059 4.401 4.460 0.000 0.000 0.279 104 C C 2.811 177.742 174.990 -0.098 0.000 1.321 104 C CA 0.452 59.405 59.018 -0.108 0.000 1.752 104 C CB -1.109 26.637 27.740 0.010 0.000 1.959 104 C HN 0.535 nan 8.230 nan 0.000 0.500 105 L N 0.184 121.393 121.223 -0.024 0.000 2.017 105 L HA -0.060 4.280 4.340 0.000 0.000 0.208 105 L C 2.345 179.220 176.870 0.008 0.000 1.073 105 L CA 1.705 56.569 54.840 0.039 0.000 0.745 105 L CB -1.445 40.685 42.059 0.118 0.000 0.894 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 L N -1.231 119.991 121.223 -0.001 0.000 2.083 106 L HA -0.167 4.173 4.340 0.000 0.000 0.209 106 L C 2.519 179.228 176.870 -0.268 0.000 1.083 106 L CA 1.256 56.084 54.840 -0.020 0.000 0.752 106 L CB -0.733 41.381 42.059 0.091 0.000 0.899 106 L HN 0.019 nan 8.230 nan 0.000 0.433 107 V N -1.319 118.409 119.914 -0.310 0.000 2.427 107 V HA -0.266 3.854 4.120 0.000 0.000 0.248 107 V C 2.375 178.264 176.094 -0.342 0.000 1.051 107 V CA 2.019 64.101 62.300 -0.363 0.000 1.048 107 V CB -0.827 30.783 31.823 -0.355 0.000 0.666 107 V HN 0.483 nan 8.190 nan 0.000 0.456 108 T N 0.415 114.822 114.554 -0.245 0.000 2.737 108 T HA -0.117 4.233 4.350 0.000 0.000 0.265 108 T C 1.872 176.415 174.700 -0.262 0.000 1.038 108 T CA 1.238 63.217 62.100 -0.202 0.000 1.144 108 T CB -0.276 68.529 68.868 -0.106 0.000 0.866 108 T HN 0.156 nan 8.240 nan 0.000 0.434 109 L N 1.325 122.393 121.223 -0.259 0.000 2.046 109 L HA 0.068 4.408 4.340 0.000 0.000 0.208 109 L C 2.827 179.420 176.870 -0.463 0.000 1.077 109 L CA 1.448 56.137 54.840 -0.251 0.000 0.747 109 L CB -1.491 40.541 42.059 -0.044 0.000 0.896 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 A N -0.563 121.726 122.820 -0.884 0.000 1.883 110 A HA -0.180 4.140 4.320 0.000 0.000 0.217 110 A C 2.424 179.677 177.584 -0.552 0.000 1.186 110 A CA 1.892 53.252 52.037 -1.128 0.000 0.624 110 A CB -0.896 17.335 19.000 -1.282 0.000 0.822 110 A HN 0.387 nan 8.150 nan 0.000 0.444 111 A N -2.114 120.402 122.820 -0.505 0.000 2.121 111 A HA -0.093 4.227 4.320 0.000 0.000 0.218 111 A C 1.846 179.051 177.584 -0.633 0.000 1.154 111 A CA 1.412 53.141 52.037 -0.514 0.000 0.679 111 A CB -0.581 18.084 19.000 -0.557 0.000 0.795 111 A HN 0.695 nan 8.150 nan 0.000 0.458 112 H N -1.657 117.190 119.070 -0.372 0.000 2.885 112 H HA 0.309 4.865 4.556 0.000 0.000 0.260 112 H C -0.163 175.058 175.328 -0.178 0.000 0.985 112 H CA 0.219 56.069 56.048 -0.331 0.000 1.210 112 H CB 0.440 29.816 29.762 -0.643 0.000 1.466 112 H HN 0.330 nan 8.280 nan 0.000 0.493 113 L N 2.052 123.239 121.223 -0.061 0.000 2.679 113 L HA 0.261 4.601 4.340 0.000 0.000 0.238 113 L C -1.988 174.899 176.870 0.028 0.000 1.330 113 L CA -1.499 53.351 54.840 0.017 0.000 0.935 113 L CB 1.382 43.484 42.059 0.072 0.000 1.243 113 L HN -0.140 nan 8.230 nan 0.000 0.484 114 P HA -0.231 nan 4.420 nan 0.000 0.214 114 P C 1.639 178.978 177.300 0.064 0.000 1.163 114 P CA 1.701 64.811 63.100 0.017 0.000 0.889 114 P CB 0.429 32.124 31.700 -0.007 0.000 0.790 115 A N -0.816 122.035 122.820 0.052 0.000 1.968 115 A HA -0.161 4.159 4.320 0.000 0.000 0.217 115 A C 1.983 179.611 177.584 0.073 0.000 1.169 115 A CA 1.576 53.646 52.037 0.055 0.000 0.638 115 A CB -0.974 18.049 19.000 0.037 0.000 0.812 115 A HN 0.117 nan 8.150 nan 0.000 0.446 116 E N -1.327 118.930 120.200 0.095 0.000 2.250 116 E HA 0.091 4.441 4.350 0.000 0.000 0.192 116 E C 0.297 176.990 176.600 0.154 0.000 0.986 116 E CA 0.058 56.522 56.400 0.107 0.000 0.849 116 E CB -0.167 29.595 29.700 0.104 0.000 0.797 116 E HN 0.512 nan 8.360 nan 0.000 0.482 117 F N 2.821 122.779 119.950 0.013 0.000 2.662 117 F HA 0.070 4.597 4.527 -0.000 0.000 0.365 117 F C 0.391 176.216 175.800 0.041 0.000 1.222 117 F CA -0.307 57.701 58.000 0.013 0.000 1.315 117 F CB -0.736 38.245 39.000 -0.031 0.000 1.711 117 F HN -0.182 nan 8.300 nan 0.000 0.651 118 T N 0.660 115.168 114.554 -0.077 0.000 2.816 118 T HA 0.284 4.634 4.350 0.000 0.000 0.282 118 T C -1.573 173.029 174.700 -0.163 0.000 0.993 118 T CA -1.667 60.388 62.100 -0.075 0.000 0.994 118 T CB 1.271 70.121 68.868 -0.029 0.000 1.025 118 T HN 0.067 nan 8.240 nan 0.000 0.529 119 P HA -0.035 nan 4.420 nan 0.000 0.216 119 P C 1.611 178.843 177.300 -0.113 0.000 1.150 119 P CA 1.525 64.563 63.100 -0.102 0.000 0.837 119 P CB -0.300 31.361 31.700 -0.065 0.000 0.786 120 A N -0.882 121.890 122.820 -0.080 0.000 1.930 120 A HA -0.118 4.202 4.320 0.000 0.000 0.217 120 A C 2.301 179.852 177.584 -0.055 0.000 1.175 120 A CA 1.541 53.543 52.037 -0.059 0.000 0.627 120 A CB -1.558 17.420 19.000 -0.037 0.000 0.815 120 A HN 0.026 nan 8.150 nan 0.000 0.443 121 V N -0.387 119.483 119.914 -0.074 0.000 2.379 121 V HA -0.217 3.904 4.120 0.000 0.000 0.245 121 V C 2.533 178.581 176.094 -0.077 0.000 1.044 121 V CA 2.131 64.397 62.300 -0.056 0.000 1.036 121 V CB -0.947 30.851 31.823 -0.041 0.000 0.664 121 V HN 0.791 nan 8.190 nan 0.000 0.453 122 H N 1.311 120.130 119.070 -0.419 0.000 2.319 122 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 122 H C 2.194 177.429 175.328 -0.155 0.000 1.092 122 H CA 2.113 57.846 56.048 -0.526 0.000 1.302 122 H CB -0.338 28.961 29.762 -0.771 0.000 1.373 122 H HN 0.356 nan 8.280 nan 0.000 0.497 123 A N -0.305 122.503 122.820 -0.019 0.000 1.898 123 A HA -0.114 4.206 4.320 0.000 0.000 0.216 123 A C 2.816 180.428 177.584 0.047 0.000 1.181 123 A CA 1.679 53.699 52.037 -0.029 0.000 0.620 123 A CB -0.744 18.212 19.000 -0.075 0.000 0.819 123 A HN 0.490 nan 8.150 nan 0.000 0.442 124 S N -0.075 115.652 115.700 0.046 0.000 2.368 124 S HA -0.087 4.383 4.470 0.000 0.000 0.225 124 S C 1.830 176.513 174.600 0.139 0.000 1.030 124 S CA 1.431 59.672 58.200 0.069 0.000 0.999 124 S CB -0.434 62.788 63.200 0.037 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 0.966 122.289 121.223 0.166 0.000 2.093 125 L HA -0.139 4.201 4.340 0.000 0.000 0.208 125 L C 2.361 179.401 176.870 0.283 0.000 1.085 125 L CA 1.391 56.388 54.840 0.260 0.000 0.755 125 L CB -0.530 41.699 42.059 0.283 0.000 0.904 125 L HN 0.275 nan 8.230 nan 0.000 0.435 126 D N 0.115 120.659 120.400 0.240 0.000 2.144 126 D HA -0.186 4.454 4.640 0.000 0.000 0.199 126 D C 2.164 178.542 176.300 0.131 0.000 0.984 126 D CA 1.286 55.406 54.000 0.200 0.000 0.834 126 D CB 0.207 41.125 40.800 0.198 0.000 0.955 126 D HN 0.107 nan 8.370 nan 0.000 0.465 127 K N -0.847 119.626 120.400 0.122 0.000 2.097 127 K HA -0.097 4.223 4.320 0.000 0.000 0.205 127 K C 1.986 178.645 176.600 0.097 0.000 1.050 127 K CA 0.751 57.087 56.287 0.083 0.000 0.938 127 K CB -0.289 32.254 32.500 0.072 0.000 0.718 127 K HN 0.184 nan 8.250 nan 0.000 0.442 128 F N 2.063 122.018 119.950 0.008 0.000 2.075 128 F HA -0.173 4.353 4.527 -0.002 0.000 0.297 128 F C 1.715 177.499 175.800 -0.027 0.000 1.113 128 F CA 1.418 59.408 58.000 -0.017 0.000 1.218 128 F CB -0.358 38.632 39.000 -0.017 0.000 0.984 128 F HN -0.128 nan 8.300 nan 0.000 0.472 129 L N -0.052 121.097 121.223 -0.123 0.000 2.191 129 L HA -0.170 4.170 4.340 0.000 0.000 0.212 129 L C 2.716 179.477 176.870 -0.182 0.000 1.103 129 L CA 0.994 55.706 54.840 -0.213 0.000 0.769 129 L CB -1.173 40.892 42.059 0.011 0.000 0.908 129 L HN 0.297 nan 8.230 nan 0.000 0.438 130 A N -0.765 121.991 122.820 -0.106 0.000 1.929 130 A HA -0.137 4.183 4.320 0.000 0.000 0.216 130 A C 2.513 180.002 177.584 -0.158 0.000 1.176 130 A CA 1.776 53.754 52.037 -0.099 0.000 0.628 130 A CB -0.426 18.546 19.000 -0.046 0.000 0.816 130 A HN 0.334 nan 8.150 nan 0.000 0.444 131 S N -0.366 115.227 115.700 -0.178 0.000 2.383 131 S HA -0.103 4.367 4.470 0.000 0.000 0.227 131 S C 1.896 176.340 174.600 -0.260 0.000 1.026 131 S CA 1.319 59.408 58.200 -0.185 0.000 0.981 131 S CB -0.375 62.744 63.200 -0.135 0.000 0.818 131 S HN 0.334 nan 8.310 nan 0.000 0.472 132 V N 1.760 121.444 119.914 -0.383 0.000 2.295 132 V HA -0.170 3.950 4.120 0.000 0.000 0.246 132 V C 2.434 178.335 176.094 -0.322 0.000 1.049 132 V CA 1.952 64.019 62.300 -0.388 0.000 1.024 132 V CB -0.966 30.541 31.823 -0.526 0.000 0.648 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.354 115.165 115.700 -0.301 0.000 2.370 133 S HA -0.225 4.245 4.470 0.000 0.000 0.226 133 S C 2.078 176.366 174.600 -0.520 0.000 1.033 133 S CA 2.019 59.973 58.200 -0.411 0.000 1.011 133 S CB -0.491 62.569 63.200 -0.232 0.000 0.852 133 S HN 0.683 nan 8.310 nan 0.000 0.457 134 T N 2.098 116.446 114.554 -0.344 0.000 2.746 134 T HA -0.067 4.283 4.350 0.000 0.000 0.267 134 T C 1.938 176.467 174.700 -0.285 0.000 1.039 134 T CA 1.245 63.167 62.100 -0.297 0.000 1.142 134 T CB -0.430 68.320 68.868 -0.196 0.000 0.866 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.629 121.393 119.914 -0.251 0.000 2.295 135 V HA -0.105 4.015 4.120 0.000 0.000 0.246 135 V C 2.409 178.372 176.094 -0.217 0.000 1.049 135 V CA 1.464 63.649 62.300 -0.193 0.000 1.024 135 V CB -0.636 31.092 31.823 -0.158 0.000 0.648 135 V HN 0.475 nan 8.190 nan 0.000 0.447 136 L N 0.588 121.616 121.223 -0.325 0.000 2.456 136 L HA -0.084 4.256 4.340 0.000 0.000 0.224 136 L C 2.131 178.790 176.870 -0.352 0.000 1.148 136 L CA 1.699 56.334 54.840 -0.342 0.000 0.825 136 L CB -0.817 40.944 42.059 -0.496 0.000 0.937 136 L HN 0.580 nan 8.230 nan 0.000 0.450 137 T N -6.802 107.447 114.554 -0.507 0.000 3.054 137 T HA 0.109 4.459 4.350 0.000 0.000 0.255 137 T C 1.708 176.239 174.700 -0.281 0.000 1.035 137 T CA 0.038 61.758 62.100 -0.633 0.000 0.941 137 T CB 0.507 68.841 68.868 -0.889 0.000 1.026 137 T HN -0.003 nan 8.240 nan 0.000 0.533 138 S N 2.265 117.871 115.700 -0.156 0.000 2.419 138 S HA -0.038 4.432 4.470 0.000 0.000 0.235 138 S C 1.685 176.294 174.600 0.015 0.000 1.019 138 S CA 0.801 58.957 58.200 -0.072 0.000 0.982 138 S CB -0.108 63.052 63.200 -0.066 0.000 0.789 138 S HN 0.496 nan 8.310 nan 0.000 0.490 139 K N -0.120 120.325 120.400 0.075 0.000 2.372 139 K HA 0.210 4.530 4.320 0.000 0.000 0.200 139 K C 0.565 177.233 176.600 0.113 0.000 1.022 139 K CA -0.035 56.301 56.287 0.082 0.000 1.125 139 K CB -0.145 32.370 32.500 0.026 0.000 0.855 139 K HN 0.337 nan 8.250 nan 0.000 0.524 140 Y N 2.357 122.606 120.300 -0.084 0.000 2.165 140 Y HA -0.241 4.308 4.550 -0.001 0.000 0.286 140 Y C 1.090 176.993 175.900 0.006 0.000 1.155 140 Y CA 1.138 59.207 58.100 -0.052 0.000 1.164 140 Y CB 0.037 38.471 38.460 -0.044 0.000 0.978 140 Y HN 0.211 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.602 120.500 0.170 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.356 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535