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 2hhe_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 0.000 176.109 176.094 0.024 0.000 1.182 1 V CA 0.000 62.307 62.300 0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 4.026 125.272 121.223 0.037 0.000 2.282 2 L HA 0.524 4.863 4.340 -0.003 0.000 0.287 2 L C 1.189 178.076 176.870 0.027 0.000 1.075 2 L CA -0.037 54.832 54.840 0.048 0.000 0.839 2 L CB 1.415 43.523 42.059 0.082 0.000 1.219 2 L HN 1.029 nan 8.230 nan 0.000 0.434 3 S N 3.466 119.178 115.700 0.019 0.000 2.587 3 S HA 0.199 4.667 4.470 -0.003 0.000 0.260 3 S C -1.658 172.946 174.600 0.006 0.000 1.353 3 S CA -1.020 57.186 58.200 0.010 0.000 0.995 3 S CB 0.482 63.686 63.200 0.006 0.000 0.912 3 S HN 0.379 nan 8.310 nan 0.000 0.568 4 P HA -0.114 nan 4.420 nan 0.000 0.216 4 P C 1.641 178.936 177.300 -0.008 0.000 1.153 4 P CA 2.086 65.184 63.100 -0.004 0.000 0.858 4 P CB -0.426 31.272 31.700 -0.003 0.000 0.789 5 A N 0.250 123.066 122.820 -0.006 0.000 1.865 5 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 5 A C 2.126 179.703 177.584 -0.011 0.000 1.191 5 A CA 2.269 54.301 52.037 -0.008 0.000 0.623 5 A CB -1.564 17.432 19.000 -0.007 0.000 0.826 5 A HN 0.124 nan 8.150 nan 0.000 0.444 6 D N -0.146 120.251 120.400 -0.004 0.000 2.116 6 D HA -0.172 4.466 4.640 -0.003 0.000 0.193 6 D C 1.898 178.182 176.300 -0.025 0.000 0.998 6 D CA 1.580 55.579 54.000 -0.001 0.000 0.836 6 D CB -0.279 40.535 40.800 0.024 0.000 0.951 6 D HN 0.501 nan 8.370 nan 0.000 0.449 7 K N 0.257 120.642 120.400 -0.025 0.000 2.057 7 K HA -0.093 4.226 4.320 -0.003 0.000 0.207 7 K C 2.257 178.818 176.600 -0.065 0.000 1.049 7 K CA 0.927 57.181 56.287 -0.055 0.000 0.931 7 K CB -0.409 32.072 32.500 -0.032 0.000 0.714 7 K HN 0.075 nan 8.250 nan 0.000 0.440 8 T N 1.944 116.475 114.554 -0.039 0.000 2.622 8 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 8 T C 1.571 176.252 174.700 -0.031 0.000 1.047 8 T CA 1.676 63.757 62.100 -0.031 0.000 1.159 8 T CB -0.291 68.565 68.868 -0.019 0.000 0.863 8 T HN 0.227 nan 8.240 nan 0.000 0.422 9 N N 0.863 119.545 118.700 -0.029 0.000 2.149 9 N HA -0.074 4.665 4.740 -0.003 0.000 0.188 9 N C 1.844 177.339 175.510 -0.024 0.000 1.019 9 N CA 0.687 53.724 53.050 -0.022 0.000 0.857 9 N CB -0.857 37.618 38.487 -0.019 0.000 0.997 9 N HN 0.222 nan 8.380 nan 0.000 0.426 10 V N 1.354 121.224 119.914 -0.074 0.000 2.283 10 V HA -0.173 3.946 4.120 -0.003 0.000 0.243 10 V C 2.033 178.095 176.094 -0.053 0.000 1.039 10 V CA 1.522 63.736 62.300 -0.143 0.000 1.016 10 V CB -0.355 31.209 31.823 -0.432 0.000 0.650 10 V HN 0.294 nan 8.190 nan 0.000 0.449 11 K N 0.571 120.926 120.400 -0.075 0.000 2.057 11 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 11 K C 2.260 178.887 176.600 0.045 0.000 1.049 11 K CA 1.483 57.767 56.287 -0.005 0.000 0.931 11 K CB -0.501 31.976 32.500 -0.040 0.000 0.714 11 K HN 0.460 nan 8.250 nan 0.000 0.440 12 A N 1.935 124.765 122.820 0.016 0.000 1.834 12 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 12 A C 2.489 180.092 177.584 0.031 0.000 1.203 12 A CA 2.213 54.260 52.037 0.016 0.000 0.621 12 A CB -1.173 17.830 19.000 0.005 0.000 0.841 12 A HN 0.339 nan 8.150 nan 0.000 0.446 13 A N -2.048 120.801 122.820 0.047 0.000 1.933 13 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 13 A C 2.114 179.719 177.584 0.035 0.000 1.175 13 A CA 1.395 53.465 52.037 0.055 0.000 0.628 13 A CB -0.885 18.168 19.000 0.088 0.000 0.814 13 A HN 0.832 nan 8.150 nan 0.000 0.444 14 W N 0.780 122.061 121.300 -0.031 0.000 2.338 14 W HA -0.175 4.483 4.660 -0.003 0.000 0.304 14 W C 2.144 178.654 176.519 -0.014 0.000 1.212 14 W CA 1.823 59.154 57.345 -0.023 0.000 1.264 14 W CB -0.659 28.753 29.460 -0.080 0.000 1.142 14 W HN 0.393 nan 8.180 nan 0.000 0.512 15 G N 1.104 109.915 108.800 0.018 0.000 2.514 15 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.217 15 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.217 15 G C 1.443 176.281 174.900 -0.103 0.000 1.198 15 G CA 1.515 46.603 45.100 -0.021 0.000 0.780 15 G HN 0.089 nan 8.290 nan 0.000 0.565 16 K N 0.274 120.617 120.400 -0.094 0.000 2.152 16 K HA 0.004 4.322 4.320 -0.003 0.000 0.206 16 K C 2.529 179.026 176.600 -0.172 0.000 1.048 16 K CA 0.489 56.716 56.287 -0.100 0.000 0.933 16 K CB -0.953 31.513 32.500 -0.058 0.000 0.721 16 K HN 0.273 nan 8.250 nan 0.000 0.447 17 V N 0.043 119.782 119.914 -0.292 0.000 2.392 17 V HA -0.209 3.909 4.120 -0.003 0.000 0.249 17 V C 1.747 177.610 176.094 -0.386 0.000 1.059 17 V CA 1.660 63.704 62.300 -0.426 0.000 1.051 17 V CB -1.365 29.968 31.823 -0.817 0.000 0.658 17 V HN 0.583 nan 8.190 nan 0.000 0.455 18 G N 0.226 108.842 108.800 -0.306 0.000 2.652 18 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.318 18 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.318 18 G C 0.889 175.690 174.900 -0.166 0.000 1.295 18 G CA 0.714 45.711 45.100 -0.171 0.000 0.999 18 G HN 1.324 nan 8.290 nan 0.000 0.548 19 A N -0.869 121.890 122.820 -0.102 0.000 2.291 19 A HA 0.461 4.779 4.320 -0.003 0.000 0.220 19 A C 1.527 178.984 177.584 -0.212 0.000 1.262 19 A CA 1.622 53.590 52.037 -0.116 0.000 0.867 19 A CB -0.395 18.558 19.000 -0.078 0.000 0.888 19 A HN 0.724 nan 8.150 nan 0.000 0.487 20 H N -1.320 117.489 119.070 -0.435 0.000 2.553 20 H HA 0.321 4.875 4.556 -0.003 0.000 0.276 20 H C 2.309 177.131 175.328 -0.844 0.000 0.979 20 H CA 0.799 56.428 56.048 -0.697 0.000 1.268 20 H CB 0.202 29.287 29.762 -1.128 0.000 1.450 20 H HN 0.474 nan 8.280 nan 0.000 0.527 21 A N 0.602 123.089 122.820 -0.555 0.000 1.893 21 A HA -0.331 3.988 4.320 -0.003 0.000 0.222 21 A C 2.677 180.195 177.584 -0.110 0.000 1.309 21 A CA 2.369 54.216 52.037 -0.317 0.000 0.681 21 A CB -1.539 17.390 19.000 -0.118 0.000 0.842 21 A HN 0.551 nan 8.150 nan 0.000 0.468 22 G N -0.751 107.999 108.800 -0.084 0.000 2.529 22 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.219 22 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.219 22 G C 1.458 176.331 174.900 -0.045 0.000 1.177 22 G CA 1.414 46.488 45.100 -0.043 0.000 0.773 22 G HN 0.816 nan 8.290 nan 0.000 0.573 23 E N -0.960 119.185 120.200 -0.093 0.000 2.409 23 E HA -0.102 4.246 4.350 -0.003 0.000 0.198 23 E C 1.876 178.547 176.600 0.118 0.000 1.024 23 E CA 0.367 56.752 56.400 -0.025 0.000 0.861 23 E CB -0.156 29.503 29.700 -0.068 0.000 0.788 23 E HN 0.533 nan 8.360 nan 0.000 0.521 24 Y N 0.241 120.462 120.300 -0.131 0.000 2.243 24 Y HA 0.130 4.678 4.550 -0.003 0.000 0.293 24 Y C 2.554 178.386 175.900 -0.114 0.000 1.124 24 Y CA 0.950 58.939 58.100 -0.186 0.000 1.159 24 Y CB -1.046 37.273 38.460 -0.236 0.000 1.008 24 Y HN 0.162 nan 8.280 nan 0.000 0.527 25 G N -0.085 108.774 108.800 0.098 0.000 2.459 25 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 25 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 25 G C 1.930 176.811 174.900 -0.032 0.000 1.183 25 G CA 1.341 46.459 45.100 0.030 0.000 0.776 25 G HN 0.426 nan 8.290 nan 0.000 0.552 26 A N 0.184 122.989 122.820 -0.026 0.000 2.070 26 A HA 0.020 4.338 4.320 -0.003 0.000 0.220 26 A C 2.117 179.667 177.584 -0.057 0.000 1.159 26 A CA 1.979 53.988 52.037 -0.047 0.000 0.656 26 A CB -0.276 18.697 19.000 -0.046 0.000 0.800 26 A HN 0.540 nan 8.150 nan 0.000 0.453 27 E N -0.585 119.589 120.200 -0.043 0.000 2.216 27 E HA 0.128 4.476 4.350 -0.003 0.000 0.192 27 E C 2.065 178.609 176.600 -0.093 0.000 0.973 27 E CA 0.607 56.977 56.400 -0.049 0.000 0.851 27 E CB -0.129 29.543 29.700 -0.046 0.000 0.804 27 E HN 0.493 nan 8.360 nan 0.000 0.477 28 A N 1.739 124.498 122.820 -0.102 0.000 1.858 28 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 28 A C 2.163 179.636 177.584 -0.185 0.000 1.190 28 A CA 1.127 53.097 52.037 -0.110 0.000 0.617 28 A CB -0.791 18.169 19.000 -0.067 0.000 0.827 28 A HN 0.282 nan 8.150 nan 0.000 0.443 29 L N -0.734 120.337 121.223 -0.253 0.000 1.951 29 L HA -0.309 4.030 4.340 -0.003 0.000 0.222 29 L C 2.736 179.184 176.870 -0.703 0.000 1.078 29 L CA 2.317 56.833 54.840 -0.540 0.000 0.778 29 L CB -0.861 40.943 42.059 -0.425 0.000 0.893 29 L HN 0.679 nan 8.230 nan 0.000 0.436 30 E N 0.180 120.169 120.200 -0.353 0.000 2.219 30 E HA -0.267 4.081 4.350 -0.003 0.000 0.198 30 E C 2.244 178.782 176.600 -0.104 0.000 0.998 30 E CA 1.365 57.679 56.400 -0.143 0.000 0.818 30 E CB 0.062 29.773 29.700 0.018 0.000 0.741 30 E HN 0.350 nan 8.360 nan 0.000 0.477 31 R N -0.402 120.019 120.500 -0.133 0.000 2.093 31 R HA 0.037 4.375 4.340 -0.003 0.000 0.224 31 R C 2.462 178.732 176.300 -0.051 0.000 1.101 31 R CA 1.301 57.355 56.100 -0.078 0.000 0.979 31 R CB -0.181 30.075 30.300 -0.073 0.000 0.877 31 R HN 0.300 nan 8.270 nan 0.000 0.441 32 M N -0.041 119.508 119.600 -0.085 0.000 2.099 32 M HA -0.138 4.340 4.480 -0.003 0.000 0.262 32 M C 1.171 177.569 176.300 0.163 0.000 1.067 32 M CA 1.750 57.100 55.300 0.084 0.000 1.124 32 M CB 0.023 32.576 32.600 -0.078 0.000 1.353 32 M HN 0.035 nan 8.290 nan 0.000 0.410 33 F N 0.366 120.369 119.950 0.088 0.000 2.171 33 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 33 F C 2.112 177.943 175.800 0.053 0.000 1.090 33 F CA 1.127 59.173 58.000 0.077 0.000 1.293 33 F CB -1.155 37.868 39.000 0.039 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.589 119.739 121.223 0.174 0.000 2.202 34 L HA -0.065 4.273 4.340 -0.003 0.000 0.205 34 L C 2.317 179.169 176.870 -0.031 0.000 1.083 34 L CA 0.706 55.589 54.840 0.072 0.000 0.790 34 L CB -0.358 41.727 42.059 0.043 0.000 0.942 34 L HN 0.021 nan 8.230 nan 0.000 0.452 35 S N -0.674 114.942 115.700 -0.141 0.000 2.388 35 S HA 0.082 4.550 4.470 -0.003 0.000 0.223 35 S C 0.274 174.523 174.600 -0.584 0.000 1.034 35 S CA 0.619 58.528 58.200 -0.484 0.000 0.963 35 S CB 0.123 62.842 63.200 -0.801 0.000 0.827 35 S HN 0.146 nan 8.310 nan 0.000 0.481 36 F N 1.671 121.688 119.950 0.111 0.000 2.449 36 F HA 0.403 4.928 4.527 -0.003 0.000 0.329 36 F C -2.168 173.730 175.800 0.163 0.000 1.245 36 F CA -2.877 55.194 58.000 0.118 0.000 1.193 36 F CB 0.900 39.963 39.000 0.105 0.000 1.425 36 F HN 0.018 nan 8.300 nan 0.000 0.544 37 P HA -0.153 nan 4.420 nan 0.000 0.223 37 P C 1.638 179.070 177.300 0.220 0.000 1.144 37 P CA 1.440 64.669 63.100 0.215 0.000 0.783 37 P CB -0.226 31.555 31.700 0.136 0.000 0.771 38 T N -3.352 111.347 114.554 0.240 0.000 2.951 38 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 38 T C 1.728 176.608 174.700 0.302 0.000 1.073 38 T CA 1.810 64.042 62.100 0.220 0.000 1.134 38 T CB -1.802 67.180 68.868 0.191 0.000 0.884 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N 0.217 114.995 114.554 0.373 0.000 2.977 39 T HA 0.006 4.354 4.350 -0.003 0.000 0.271 39 T C 1.715 176.760 174.700 0.575 0.000 1.105 39 T CA 0.845 63.238 62.100 0.489 0.000 1.116 39 T CB -0.541 68.618 68.868 0.485 0.000 0.878 39 T HN 0.488 nan 8.240 nan 0.000 0.509 40 K N 1.383 122.001 120.400 0.364 0.000 2.365 40 K HA 0.001 4.319 4.320 -0.003 0.000 0.199 40 K C 2.599 179.294 176.600 0.159 0.000 1.045 40 K CA 1.274 57.646 56.287 0.141 0.000 0.962 40 K CB -0.372 32.113 32.500 -0.026 0.000 0.759 40 K HN 0.662 nan 8.250 nan 0.000 0.469 41 T N -1.281 113.374 114.554 0.168 0.000 2.881 41 T HA -0.188 4.160 4.350 -0.003 0.000 0.270 41 T C 1.386 176.000 174.700 -0.143 0.000 1.068 41 T CA 1.000 63.086 62.100 -0.023 0.000 1.131 41 T CB -0.358 68.440 68.868 -0.117 0.000 0.871 41 T HN 0.183 nan 8.240 nan 0.000 0.479 42 Y N 0.046 120.313 120.300 -0.055 0.000 2.490 42 Y HA 0.456 5.006 4.550 -0.001 0.000 0.281 42 Y C 0.359 175.880 175.900 -0.632 0.000 1.174 42 Y CA -1.482 56.419 58.100 -0.332 0.000 1.295 42 Y CB -0.346 37.866 38.460 -0.414 0.000 1.062 42 Y HN 0.247 nan 8.280 nan 0.000 0.522 43 F N 0.890 120.836 119.950 -0.007 0.000 2.623 43 F HA 0.348 4.874 4.527 -0.003 0.000 0.361 43 F C -1.824 173.952 175.800 -0.041 0.000 1.469 43 F CA -1.962 55.959 58.000 -0.131 0.000 1.126 43 F CB 0.868 39.654 39.000 -0.357 0.000 1.221 43 F HN -0.126 nan 8.300 nan 0.000 0.536 44 P HA -0.128 nan 4.420 nan 0.000 0.231 44 P C 1.034 178.464 177.300 0.218 0.000 1.168 44 P CA 1.261 64.434 63.100 0.123 0.000 0.779 44 P CB -0.046 31.670 31.700 0.026 0.000 0.844 45 H N -2.396 116.683 119.070 0.016 0.000 2.533 45 H HA 0.226 4.780 4.556 -0.003 0.000 0.271 45 H C -0.256 175.267 175.328 0.325 0.000 1.000 45 H CA -0.848 55.265 56.048 0.108 0.000 1.149 45 H CB -0.960 28.838 29.762 0.059 0.000 1.375 45 H HN -0.001 nan 8.280 nan 0.000 0.582 46 F N 1.874 121.743 119.950 -0.135 0.000 2.450 46 F HA 0.235 4.759 4.527 -0.004 0.000 0.332 46 F C 0.260 176.020 175.800 -0.066 0.000 1.093 46 F CA -2.067 55.845 58.000 -0.148 0.000 1.003 46 F CB 1.577 40.498 39.000 -0.132 0.000 1.151 46 F HN 0.001 nan 8.300 nan 0.000 0.474 47 D N 3.487 123.920 120.400 0.056 0.000 2.339 47 D HA 0.147 4.785 4.640 -0.003 0.000 0.256 47 D C 0.215 176.521 176.300 0.011 0.000 1.214 47 D CA 0.301 54.307 54.000 0.011 0.000 0.877 47 D CB 0.598 41.380 40.800 -0.029 0.000 1.111 47 D HN 0.526 nan 8.370 nan 0.000 0.478 48 L N 2.776 124.014 121.223 0.024 0.000 2.818 48 L HA 0.107 4.445 4.340 -0.003 0.000 0.243 48 L C 0.623 177.533 176.870 0.066 0.000 1.185 48 L CA -0.245 54.610 54.840 0.024 0.000 0.988 48 L CB -0.082 41.907 42.059 -0.116 0.000 1.292 48 L HN 0.338 nan 8.230 nan 0.000 0.519 49 S N -2.019 113.708 115.700 0.045 0.000 2.565 49 S HA 0.099 4.567 4.470 -0.003 0.000 0.276 49 S C 0.027 174.667 174.600 0.066 0.000 1.326 49 S CA -0.518 57.724 58.200 0.069 0.000 1.045 49 S CB 0.684 63.916 63.200 0.053 0.000 0.918 49 S HN 0.344 nan 8.310 nan 0.000 0.505 50 H N 1.908 121.000 119.070 0.036 0.000 3.223 50 H HA 0.263 4.818 4.556 -0.003 0.000 0.287 50 H C 1.604 176.940 175.328 0.013 0.000 0.910 50 H CA 1.895 57.960 56.048 0.029 0.000 1.406 50 H CB -0.572 29.204 29.762 0.022 0.000 1.377 50 H HN 1.317 nan 8.280 nan 0.000 0.556 51 G N 3.301 111.713 108.800 -0.646 0.000 2.141 51 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.242 51 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.242 51 G C 0.389 175.176 174.900 -0.188 0.000 0.982 51 G CA 0.425 45.277 45.100 -0.413 0.000 0.662 51 G HN 1.156 nan 8.290 nan 0.000 0.527 52 S N -0.138 115.472 115.700 -0.151 0.000 2.558 52 S HA 0.557 5.026 4.470 -0.003 0.000 0.288 52 S C 1.862 176.378 174.600 -0.140 0.000 1.318 52 S CA 0.644 58.771 58.200 -0.122 0.000 1.056 52 S CB 1.510 64.640 63.200 -0.118 0.000 0.853 52 S HN 1.800 nan 8.310 nan 0.000 0.505 53 A N 3.327 126.068 122.820 -0.133 0.000 1.933 53 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 53 A C 2.303 179.783 177.584 -0.174 0.000 1.175 53 A CA 1.703 53.666 52.037 -0.124 0.000 0.628 53 A CB -0.933 18.006 19.000 -0.101 0.000 0.814 53 A HN 0.962 nan 8.150 nan 0.000 0.444 54 Q N -0.581 119.049 119.800 -0.284 0.000 2.002 54 Q HA -0.141 4.198 4.340 -0.003 0.000 0.204 54 Q C 2.164 177.892 176.000 -0.453 0.000 0.988 54 Q CA 1.961 57.430 55.803 -0.557 0.000 0.843 54 Q CB -0.404 27.752 28.738 -0.969 0.000 0.908 54 Q HN 0.461 nan 8.270 nan 0.000 0.420 55 V N 1.316 121.059 119.914 -0.286 0.000 2.343 55 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 55 V C 1.981 178.070 176.094 -0.009 0.000 1.051 55 V CA 1.957 64.234 62.300 -0.038 0.000 1.036 55 V CB -0.476 31.360 31.823 0.022 0.000 0.654 55 V HN 0.327 nan 8.190 nan 0.000 0.451 56 K N 0.371 120.730 120.400 -0.069 0.000 2.001 56 K HA -0.037 4.281 4.320 -0.003 0.000 0.208 56 K C 2.344 178.924 176.600 -0.033 0.000 1.048 56 K CA 1.409 57.661 56.287 -0.059 0.000 0.932 56 K CB -0.766 31.686 32.500 -0.080 0.000 0.715 56 K HN 0.500 nan 8.250 nan 0.000 0.437 57 G N 0.840 109.617 108.800 -0.037 0.000 2.442 57 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.219 57 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.219 57 G C 1.358 176.302 174.900 0.074 0.000 1.141 57 G CA 1.323 46.426 45.100 0.006 0.000 0.763 57 G HN 0.334 nan 8.290 nan 0.000 0.554 58 H N 0.655 119.745 119.070 0.033 0.000 2.333 58 H HA 0.057 4.612 4.556 -0.002 0.000 0.302 58 H C 2.721 178.123 175.328 0.123 0.000 1.075 58 H CA 1.777 57.919 56.048 0.156 0.000 1.348 58 H CB -0.634 29.344 29.762 0.360 0.000 1.393 58 H HN 0.195 nan 8.280 nan 0.000 0.509 59 G N 0.652 109.408 108.800 -0.074 0.000 2.442 59 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.219 59 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.219 59 G C 1.722 176.576 174.900 -0.075 0.000 1.141 59 G CA 0.905 45.938 45.100 -0.111 0.000 0.763 59 G HN 0.483 nan 8.290 nan 0.000 0.554 60 K N 0.832 121.207 120.400 -0.042 0.000 2.032 60 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 60 K C 2.432 179.034 176.600 0.004 0.000 1.048 60 K CA 1.542 57.822 56.287 -0.011 0.000 0.927 60 K CB -0.218 32.278 32.500 -0.007 0.000 0.712 60 K HN 0.279 nan 8.250 nan 0.000 0.441 61 K N 0.402 120.800 120.400 -0.003 0.000 2.097 61 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 61 K C 2.111 178.714 176.600 0.005 0.000 1.050 61 K CA 1.306 57.614 56.287 0.035 0.000 0.938 61 K CB -0.119 32.450 32.500 0.114 0.000 0.718 61 K HN -0.011 nan 8.250 nan 0.000 0.442 62 V N 2.022 121.872 119.914 -0.108 0.000 2.233 62 V HA -0.313 3.806 4.120 -0.003 0.000 0.247 62 V C 2.533 178.651 176.094 0.039 0.000 1.050 62 V CA 2.192 64.454 62.300 -0.064 0.000 1.010 62 V CB -0.932 30.803 31.823 -0.147 0.000 0.637 62 V HN 0.391 nan 8.190 nan 0.000 0.444 63 A N 0.093 122.964 122.820 0.085 0.000 1.892 63 A HA -0.317 4.001 4.320 -0.003 0.000 0.218 63 A C 1.942 179.646 177.584 0.200 0.000 1.188 63 A CA 2.379 54.547 52.037 0.219 0.000 0.631 63 A CB -0.906 18.201 19.000 0.179 0.000 0.822 63 A HN 0.565 nan 8.150 nan 0.000 0.447 64 D N -0.036 120.439 120.400 0.125 0.000 2.133 64 D HA -0.129 4.509 4.640 -0.003 0.000 0.192 64 D C 2.199 178.551 176.300 0.086 0.000 1.001 64 D CA 1.835 55.901 54.000 0.109 0.000 0.844 64 D CB -0.399 40.450 40.800 0.082 0.000 0.944 64 D HN 0.463 nan 8.370 nan 0.000 0.447 65 A N 0.101 122.961 122.820 0.066 0.000 1.902 65 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 65 A C 2.309 179.887 177.584 -0.010 0.000 1.181 65 A CA 1.059 53.120 52.037 0.040 0.000 0.623 65 A CB -0.729 18.298 19.000 0.046 0.000 0.818 65 A HN 0.238 nan 8.150 nan 0.000 0.443 66 L N -1.012 120.181 121.223 -0.049 0.000 2.072 66 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 66 L C 2.729 179.345 176.870 -0.424 0.000 1.079 66 L CA 1.608 56.305 54.840 -0.238 0.000 0.752 66 L CB -0.881 40.983 42.059 -0.324 0.000 0.906 66 L HN 0.314 nan 8.230 nan 0.000 0.436 67 T N -0.432 113.995 114.554 -0.213 0.000 2.759 67 T HA -0.189 4.160 4.350 -0.003 0.000 0.269 67 T C 1.730 176.382 174.700 -0.081 0.000 1.042 67 T CA 1.647 63.679 62.100 -0.112 0.000 1.140 67 T CB -0.313 68.710 68.868 0.259 0.000 0.864 67 T HN 0.286 nan 8.240 nan 0.000 0.455 68 N N 1.585 120.285 118.700 0.001 0.000 2.106 68 N HA 0.000 4.739 4.740 -0.003 0.000 0.188 68 N C 2.019 177.607 175.510 0.129 0.000 1.029 68 N CA 1.620 54.736 53.050 0.108 0.000 0.848 68 N CB -0.611 37.952 38.487 0.127 0.000 1.007 68 N HN 0.341 nan 8.380 nan 0.000 0.423 69 A N 0.489 123.337 122.820 0.047 0.000 1.883 69 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 69 A C 2.519 180.155 177.584 0.086 0.000 1.186 69 A CA 2.037 54.134 52.037 0.101 0.000 0.624 69 A CB -1.065 17.984 19.000 0.082 0.000 0.822 69 A HN 0.172 nan 8.150 nan 0.000 0.444 70 V N -0.053 119.806 119.914 -0.092 0.000 2.287 70 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 70 V C 3.027 179.011 176.094 -0.183 0.000 1.053 70 V CA 2.000 64.140 62.300 -0.266 0.000 1.027 70 V CB -1.419 30.083 31.823 -0.535 0.000 0.646 70 V HN 0.627 nan 8.190 nan 0.000 0.447 71 A N -0.751 121.954 122.820 -0.193 0.000 2.076 71 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 71 A C 1.324 178.552 177.584 -0.593 0.000 1.160 71 A CA 1.870 53.697 52.037 -0.350 0.000 0.653 71 A CB -0.587 18.175 19.000 -0.396 0.000 0.801 71 A HN 0.815 nan 8.150 nan 0.000 0.455 72 H N -2.619 116.443 119.070 -0.014 0.000 2.716 72 H HA 0.308 4.862 4.556 -0.003 0.000 0.230 72 H C 0.485 175.823 175.328 0.015 0.000 1.401 72 H CA -0.117 55.931 56.048 0.001 0.000 1.168 72 H CB 0.638 30.402 29.762 0.005 0.000 1.935 72 H HN 0.077 nan 8.280 nan 0.000 0.538 73 V N 0.069 120.021 119.914 0.065 0.000 3.444 73 V HA -0.110 4.008 4.120 -0.003 0.000 0.271 73 V C 0.671 176.810 176.094 0.075 0.000 1.188 73 V CA 1.743 64.096 62.300 0.087 0.000 1.168 73 V CB -0.024 31.807 31.823 0.012 0.000 0.810 73 V HN 0.607 nan 8.190 nan 0.000 0.500 74 D N -0.557 119.884 120.400 0.069 0.000 2.441 74 D HA 0.154 4.793 4.640 -0.003 0.000 0.210 74 D C 0.076 176.408 176.300 0.054 0.000 1.102 74 D CA 0.237 54.268 54.000 0.052 0.000 0.840 74 D CB 0.721 41.543 40.800 0.037 0.000 0.990 74 D HN 0.427 nan 8.370 nan 0.000 0.505 75 D N -0.011 120.433 120.400 0.073 0.000 3.100 75 D HA 0.203 4.842 4.640 -0.003 0.000 0.350 75 D C 1.317 177.644 176.300 0.044 0.000 1.310 75 D CA -0.059 53.970 54.000 0.048 0.000 0.741 75 D CB 0.326 41.151 40.800 0.042 0.000 1.248 75 D HN -0.149 nan 8.370 nan 0.000 0.527 76 M N -0.077 119.550 119.600 0.045 0.000 2.108 76 M HA -0.044 4.434 4.480 -0.003 0.000 0.261 76 M C -0.858 175.437 176.300 -0.008 0.000 1.066 76 M CA 1.827 57.143 55.300 0.028 0.000 1.107 76 M CB -0.856 31.756 32.600 0.021 0.000 1.356 76 M HN 0.103 nan 8.290 nan 0.000 0.406 77 P HA -0.155 nan 4.420 nan 0.000 0.214 77 P C 0.544 177.829 177.300 -0.024 0.000 1.163 77 P CA 1.471 64.558 63.100 -0.023 0.000 0.889 77 P CB -0.275 31.415 31.700 -0.018 0.000 0.790 78 N N -0.684 117.999 118.700 -0.028 0.000 2.300 78 N HA -0.034 4.704 4.740 -0.003 0.000 0.179 78 N C 1.635 177.105 175.510 -0.068 0.000 1.016 78 N CA 1.260 54.286 53.050 -0.040 0.000 0.876 78 N CB -1.362 37.099 38.487 -0.043 0.000 0.979 78 N HN 0.078 nan 8.380 nan 0.000 0.432 79 A N 0.787 123.559 122.820 -0.080 0.000 1.930 79 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 79 A C 1.915 179.463 177.584 -0.060 0.000 1.175 79 A CA 0.860 52.818 52.037 -0.132 0.000 0.627 79 A CB -0.479 18.455 19.000 -0.110 0.000 0.815 79 A HN 0.244 nan 8.150 nan 0.000 0.443 80 L N 0.421 121.625 121.223 -0.030 0.000 2.640 80 L HA 0.009 4.347 4.340 -0.003 0.000 0.230 80 L C 2.498 179.367 176.870 -0.003 0.000 1.123 80 L CA 0.663 55.496 54.840 -0.012 0.000 0.900 80 L CB -0.075 41.970 42.059 -0.023 0.000 1.146 80 L HN 0.592 nan 8.230 nan 0.000 0.484 81 S N 1.012 116.706 115.700 -0.010 0.000 2.372 81 S HA -0.312 4.156 4.470 -0.003 0.000 0.227 81 S C 2.207 176.815 174.600 0.014 0.000 1.044 81 S CA 1.328 59.527 58.200 -0.002 0.000 1.050 81 S CB -0.382 62.815 63.200 -0.005 0.000 0.901 81 S HN 0.384 nan 8.310 nan 0.000 0.447 82 A N 1.370 124.202 122.820 0.021 0.000 1.917 82 A HA -0.017 4.302 4.320 -0.003 0.000 0.219 82 A C 2.290 179.910 177.584 0.060 0.000 1.182 82 A CA 1.844 53.903 52.037 0.036 0.000 0.633 82 A CB -0.853 18.170 19.000 0.038 0.000 0.819 82 A HN 0.576 nan 8.150 nan 0.000 0.448 83 L N 0.222 121.494 121.223 0.082 0.000 2.270 83 L HA -0.015 4.324 4.340 -0.003 0.000 0.210 83 L C 2.714 179.717 176.870 0.221 0.000 1.104 83 L CA 2.017 56.961 54.840 0.174 0.000 0.804 83 L CB -0.325 41.828 42.059 0.157 0.000 0.937 83 L HN 0.506 nan 8.230 nan 0.000 0.450 84 S N -1.910 113.846 115.700 0.094 0.000 2.406 84 S HA -0.143 4.325 4.470 -0.003 0.000 0.228 84 S C 1.669 176.260 174.600 -0.015 0.000 1.020 84 S CA 0.953 59.188 58.200 0.060 0.000 0.965 84 S CB -0.528 62.670 63.200 -0.004 0.000 0.798 84 S HN 0.410 nan 8.310 nan 0.000 0.488 85 D N 1.839 122.203 120.400 -0.060 0.000 2.078 85 D HA -0.052 4.586 4.640 -0.003 0.000 0.193 85 D C 1.922 178.098 176.300 -0.208 0.000 0.990 85 D CA 1.191 55.077 54.000 -0.190 0.000 0.827 85 D CB -0.587 40.196 40.800 -0.027 0.000 0.975 85 D HN 0.387 nan 8.370 nan 0.000 0.451 86 L N 0.212 121.408 121.223 -0.046 0.000 2.191 86 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 86 L C 1.919 178.695 176.870 -0.157 0.000 1.103 86 L CA 1.790 56.590 54.840 -0.066 0.000 0.769 86 L CB -0.288 41.755 42.059 -0.027 0.000 0.908 86 L HN 0.042 nan 8.230 nan 0.000 0.438 87 H N -1.395 117.677 119.070 0.003 0.000 2.415 87 H HA 0.182 4.737 4.556 -0.002 0.000 0.297 87 H C 2.115 177.386 175.328 -0.096 0.000 1.048 87 H CA 1.182 57.300 56.048 0.118 0.000 1.365 87 H CB 0.040 29.994 29.762 0.320 0.000 1.421 87 H HN 0.468 nan 8.280 nan 0.000 0.533 88 A N -0.044 122.652 122.820 -0.207 0.000 1.903 88 A HA -0.076 4.243 4.320 -0.003 0.000 0.213 88 A C 1.301 178.659 177.584 -0.376 0.000 1.185 88 A CA 1.102 52.767 52.037 -0.620 0.000 0.628 88 A CB -0.073 18.669 19.000 -0.430 0.000 0.830 88 A HN 0.395 nan 8.150 nan 0.000 0.446 89 H N -1.431 117.538 119.070 -0.167 0.000 2.592 89 H HA 0.274 4.828 4.556 -0.003 0.000 0.265 89 H C 1.267 176.525 175.328 -0.117 0.000 0.955 89 H CA 1.099 57.071 56.048 -0.128 0.000 1.175 89 H CB 0.397 30.115 29.762 -0.073 0.000 1.433 89 H HN 0.351 nan 8.280 nan 0.000 0.537 90 K N -0.197 120.183 120.400 -0.034 0.000 2.418 90 K HA 0.283 4.601 4.320 -0.003 0.000 0.208 90 K C 1.964 178.503 176.600 -0.102 0.000 1.261 90 K CA 0.172 56.422 56.287 -0.062 0.000 0.874 90 K CB 0.193 32.655 32.500 -0.063 0.000 1.451 90 K HN 0.002 nan 8.250 nan 0.000 0.466 91 L N 0.145 121.283 121.223 -0.141 0.000 2.162 91 L HA 0.167 4.505 4.340 -0.003 0.000 0.205 91 L C -0.086 176.778 176.870 -0.011 0.000 1.086 91 L CA 0.025 54.797 54.840 -0.114 0.000 0.778 91 L CB -0.209 41.719 42.059 -0.218 0.000 0.928 91 L HN 0.090 nan 8.230 nan 0.000 0.446 92 R N 0.361 120.824 120.500 -0.063 0.000 3.022 92 R HA -0.133 4.206 4.340 -0.003 0.000 0.248 92 R C -1.063 175.398 176.300 0.268 0.000 0.874 92 R CA 0.088 56.142 56.100 -0.076 0.000 0.626 92 R CB -1.780 28.468 30.300 -0.086 0.000 1.255 92 R HN 0.026 nan 8.270 nan 0.000 0.496 93 V N 1.726 121.918 119.914 0.463 0.000 2.432 93 V HA 0.090 4.208 4.120 -0.003 0.000 0.275 93 V C 0.891 177.279 176.094 0.490 0.000 1.043 93 V CA -0.608 61.902 62.300 0.349 0.000 0.925 93 V CB 1.499 33.342 31.823 0.034 0.000 0.985 93 V HN 0.390 nan 8.190 nan 0.000 0.466 94 D N 6.804 127.459 120.400 0.425 0.000 2.488 94 D HA 0.037 4.675 4.640 -0.003 0.000 0.238 94 D C -1.658 174.801 176.300 0.264 0.000 1.138 94 D CA -1.239 52.973 54.000 0.354 0.000 0.873 94 D CB 1.898 42.887 40.800 0.315 0.000 1.183 94 D HN 0.252 nan 8.370 nan 0.000 0.458 95 P HA -0.142 nan 4.420 nan 0.000 0.227 95 P C 1.287 178.660 177.300 0.122 0.000 1.145 95 P CA 0.328 63.441 63.100 0.022 0.000 0.769 95 P CB 0.282 31.827 31.700 -0.258 0.000 0.769 96 V N -0.250 119.722 119.914 0.096 0.000 2.719 96 V HA -0.134 3.985 4.120 -0.003 0.000 0.252 96 V C 1.715 177.816 176.094 0.011 0.000 1.065 96 V CA 1.650 63.973 62.300 0.038 0.000 1.086 96 V CB -0.771 31.067 31.823 0.025 0.000 0.700 96 V HN 0.151 nan 8.190 nan 0.000 0.467 97 N N -0.307 118.400 118.700 0.012 0.000 2.396 97 N HA -0.102 4.636 4.740 -0.003 0.000 0.180 97 N C 1.666 177.048 175.510 -0.213 0.000 1.028 97 N CA 1.343 54.319 53.050 -0.123 0.000 0.893 97 N CB -0.259 38.090 38.487 -0.231 0.000 0.967 97 N HN 0.485 nan 8.380 nan 0.000 0.440 98 F N 2.099 121.976 119.950 -0.122 0.000 2.075 98 F HA -0.104 4.421 4.527 -0.003 0.000 0.297 98 F C 2.381 178.123 175.800 -0.097 0.000 1.113 98 F CA 1.250 59.178 58.000 -0.119 0.000 1.218 98 F CB -0.336 38.566 39.000 -0.164 0.000 0.984 98 F HN -0.105 nan 8.300 nan 0.000 0.472 99 K N 0.299 120.742 120.400 0.071 0.000 2.074 99 K HA -0.197 4.121 4.320 -0.003 0.000 0.209 99 K C 1.971 178.533 176.600 -0.064 0.000 1.048 99 K CA 1.563 57.848 56.287 -0.004 0.000 0.926 99 K CB -0.538 31.937 32.500 -0.040 0.000 0.713 99 K HN 0.273 nan 8.250 nan 0.000 0.444 100 L N 0.180 121.306 121.223 -0.163 0.000 2.141 100 L HA -0.138 4.201 4.340 -0.003 0.000 0.209 100 L C 2.313 179.171 176.870 -0.020 0.000 1.094 100 L CA 0.500 55.167 54.840 -0.288 0.000 0.763 100 L CB -0.332 41.416 42.059 -0.517 0.000 0.908 100 L HN 0.178 nan 8.230 nan 0.000 0.437 101 L N -1.083 120.120 121.223 -0.033 0.000 2.179 101 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 101 L C 2.517 179.407 176.870 0.035 0.000 1.096 101 L CA 1.343 56.176 54.840 -0.012 0.000 0.779 101 L CB -0.221 41.780 42.059 -0.097 0.000 0.922 101 L HN 0.002 nan 8.230 nan 0.000 0.443 102 S N -1.128 114.600 115.700 0.048 0.000 2.368 102 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 102 S C 1.833 176.513 174.600 0.133 0.000 1.030 102 S CA 1.478 59.726 58.200 0.080 0.000 0.999 102 S CB -0.517 62.726 63.200 0.072 0.000 0.844 102 S HN 0.755 nan 8.310 nan 0.000 0.459 103 H N 0.782 119.892 119.070 0.068 0.000 2.253 103 H HA -0.079 4.475 4.556 -0.003 0.000 0.296 103 H C 2.161 177.560 175.328 0.117 0.000 1.067 103 H CA 2.123 58.238 56.048 0.112 0.000 1.245 103 H CB -0.913 28.930 29.762 0.135 0.000 1.364 103 H HN 0.346 nan 8.280 nan 0.000 0.494 104 C N 0.288 119.635 119.300 0.077 0.000 2.409 104 C HA -0.050 4.408 4.460 -0.003 0.000 0.288 104 C C 2.895 177.833 174.990 -0.086 0.000 1.395 104 C CA 0.805 59.794 59.018 -0.048 0.000 1.792 104 C CB -1.474 26.305 27.740 0.065 0.000 1.847 104 C HN 0.553 nan 8.230 nan 0.000 0.534 105 L N -0.842 120.366 121.223 -0.026 0.000 2.162 105 L HA 0.007 4.346 4.340 -0.003 0.000 0.205 105 L C 2.277 179.141 176.870 -0.010 0.000 1.086 105 L CA 1.073 55.920 54.840 0.010 0.000 0.778 105 L CB -0.301 41.814 42.059 0.094 0.000 0.928 105 L HN 0.126 nan 8.230 nan 0.000 0.446 106 L N -1.232 119.987 121.223 -0.008 0.000 2.027 106 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 106 L C 2.455 179.177 176.870 -0.247 0.000 1.074 106 L CA 1.513 56.352 54.840 -0.001 0.000 0.745 106 L CB -0.946 41.191 42.059 0.129 0.000 0.898 106 L HN 0.011 nan 8.230 nan 0.000 0.433 107 V N -0.798 118.936 119.914 -0.300 0.000 2.282 107 V HA -0.358 3.761 4.120 -0.003 0.000 0.249 107 V C 2.466 178.370 176.094 -0.317 0.000 1.057 107 V CA 2.277 64.373 62.300 -0.342 0.000 1.032 107 V CB -1.030 30.596 31.823 -0.328 0.000 0.645 107 V HN 0.489 nan 8.190 nan 0.000 0.447 108 T N 0.191 114.590 114.554 -0.258 0.000 2.720 108 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 108 T C 1.827 176.301 174.700 -0.376 0.000 1.037 108 T CA 1.605 63.533 62.100 -0.287 0.000 1.144 108 T CB -0.329 68.365 68.868 -0.290 0.000 0.864 108 T HN 0.149 nan 8.240 nan 0.000 0.444 109 L N 1.272 122.291 121.223 -0.341 0.000 1.961 109 L HA 0.025 4.364 4.340 -0.003 0.000 0.210 109 L C 2.900 179.500 176.870 -0.451 0.000 1.072 109 L CA 1.949 56.611 54.840 -0.297 0.000 0.749 109 L CB -1.490 40.533 42.059 -0.061 0.000 0.889 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N -0.709 121.546 122.820 -0.942 0.000 1.954 110 A HA -0.307 4.011 4.320 -0.003 0.000 0.222 110 A C 2.276 179.529 177.584 -0.553 0.000 1.199 110 A CA 2.523 53.775 52.037 -1.309 0.000 0.657 110 A CB -1.052 17.106 19.000 -1.404 0.000 0.823 110 A HN 0.475 nan 8.150 nan 0.000 0.463 111 A N -3.312 119.274 122.820 -0.389 0.000 2.238 111 A HA 0.130 4.448 4.320 -0.003 0.000 0.210 111 A C 1.700 179.102 177.584 -0.303 0.000 1.179 111 A CA 0.806 52.676 52.037 -0.279 0.000 0.827 111 A CB -0.374 18.491 19.000 -0.224 0.000 0.856 111 A HN 0.709 nan 8.150 nan 0.000 0.488 112 H N -1.616 117.252 119.070 -0.336 0.000 3.046 112 H HA 0.343 4.897 4.556 -0.003 0.000 0.262 112 H C -0.497 174.728 175.328 -0.172 0.000 1.044 112 H CA 0.202 56.077 56.048 -0.289 0.000 1.209 112 H CB 0.674 30.112 29.762 -0.540 0.000 1.507 112 H HN 0.277 nan 8.280 nan 0.000 0.507 113 L N 2.532 123.721 121.223 -0.057 0.000 2.594 113 L HA 0.231 4.569 4.340 -0.003 0.000 0.245 113 L C -1.873 174.995 176.870 -0.003 0.000 1.460 113 L CA -1.377 53.455 54.840 -0.012 0.000 0.865 113 L CB 1.590 43.670 42.059 0.037 0.000 1.131 113 L HN -0.082 nan 8.230 nan 0.000 0.506 114 P HA -0.187 nan 4.420 nan 0.000 0.219 114 P C 1.326 178.643 177.300 0.028 0.000 1.146 114 P CA 1.267 64.359 63.100 -0.014 0.000 0.808 114 P CB 0.479 32.154 31.700 -0.041 0.000 0.779 115 A N -0.163 122.672 122.820 0.025 0.000 1.943 115 A HA -0.041 4.277 4.320 -0.003 0.000 0.213 115 A C 2.010 179.624 177.584 0.051 0.000 1.181 115 A CA 0.890 52.946 52.037 0.030 0.000 0.653 115 A CB -0.730 18.277 19.000 0.011 0.000 0.833 115 A HN 0.052 nan 8.150 nan 0.000 0.451 116 E N -1.037 119.202 120.200 0.065 0.000 2.358 116 E HA 0.059 4.408 4.350 -0.003 0.000 0.195 116 E C 0.160 176.824 176.600 0.106 0.000 1.010 116 E CA 0.154 56.597 56.400 0.071 0.000 0.856 116 E CB -0.209 29.529 29.700 0.065 0.000 0.795 116 E HN 0.533 nan 8.360 nan 0.000 0.504 117 F N 2.319 122.257 119.950 -0.020 0.000 2.669 117 F HA 0.109 4.634 4.527 -0.003 0.000 0.353 117 F C 0.395 176.196 175.800 0.001 0.000 1.192 117 F CA -0.421 57.562 58.000 -0.027 0.000 1.317 117 F CB -0.380 38.575 39.000 -0.074 0.000 1.652 117 F HN -0.185 nan 8.300 nan 0.000 0.608 118 T N -0.056 114.441 114.554 -0.094 0.000 2.847 118 T HA 0.311 4.659 4.350 -0.003 0.000 0.279 118 T C -1.585 173.026 174.700 -0.147 0.000 0.984 118 T CA -1.813 60.247 62.100 -0.068 0.000 0.988 118 T CB 1.331 70.178 68.868 -0.036 0.000 1.040 118 T HN 0.026 nan 8.240 nan 0.000 0.528 119 P HA -0.071 nan 4.420 nan 0.000 0.216 119 P C 1.440 178.697 177.300 -0.072 0.000 1.150 119 P CA 1.608 64.681 63.100 -0.046 0.000 0.843 119 P CB -0.296 31.391 31.700 -0.021 0.000 0.787 120 A N -1.444 121.336 122.820 -0.067 0.000 2.072 120 A HA -0.013 4.306 4.320 -0.003 0.000 0.216 120 A C 2.220 179.763 177.584 -0.068 0.000 1.156 120 A CA 0.974 52.977 52.037 -0.056 0.000 0.701 120 A CB -1.133 17.846 19.000 -0.037 0.000 0.816 120 A HN 0.053 nan 8.150 nan 0.000 0.458 121 V N -1.359 118.484 119.914 -0.119 0.000 2.500 121 V HA -0.139 3.979 4.120 -0.003 0.000 0.243 121 V C 2.200 178.191 176.094 -0.173 0.000 1.039 121 V CA 1.730 63.956 62.300 -0.124 0.000 1.053 121 V CB -0.790 30.972 31.823 -0.102 0.000 0.695 121 V HN 0.823 nan 8.190 nan 0.000 0.463 122 H N 0.562 119.312 119.070 -0.534 0.000 2.252 122 H HA -0.290 4.265 4.556 -0.003 0.000 0.292 122 H C 2.285 177.504 175.328 -0.182 0.000 1.082 122 H CA 2.131 57.812 56.048 -0.612 0.000 1.229 122 H CB -0.055 29.334 29.762 -0.623 0.000 1.353 122 H HN 0.405 nan 8.280 nan 0.000 0.488 123 A N 0.015 122.839 122.820 0.006 0.000 1.896 123 A HA -0.286 4.032 4.320 -0.003 0.000 0.220 123 A C 2.594 180.203 177.584 0.042 0.000 1.206 123 A CA 2.549 54.576 52.037 -0.017 0.000 0.647 123 A CB -1.122 17.853 19.000 -0.042 0.000 0.828 123 A HN 0.569 nan 8.150 nan 0.000 0.455 124 S N -0.279 115.442 115.700 0.035 0.000 2.368 124 S HA -0.057 4.411 4.470 -0.003 0.000 0.224 124 S C 1.814 176.495 174.600 0.135 0.000 1.029 124 S CA 1.449 59.685 58.200 0.061 0.000 0.988 124 S CB -0.452 62.761 63.200 0.022 0.000 0.838 124 S HN 0.484 nan 8.310 nan 0.000 0.462 125 L N 1.086 122.405 121.223 0.160 0.000 2.093 125 L HA -0.124 4.215 4.340 -0.003 0.000 0.208 125 L C 2.376 179.429 176.870 0.304 0.000 1.085 125 L CA 1.203 56.212 54.840 0.281 0.000 0.755 125 L CB -0.559 41.664 42.059 0.272 0.000 0.904 125 L HN 0.236 nan 8.230 nan 0.000 0.435 126 D N 0.483 121.022 120.400 0.233 0.000 2.078 126 D HA -0.198 4.441 4.640 -0.003 0.000 0.193 126 D C 2.153 178.530 176.300 0.129 0.000 0.990 126 D CA 1.454 55.566 54.000 0.186 0.000 0.827 126 D CB 0.120 41.016 40.800 0.160 0.000 0.975 126 D HN 0.077 nan 8.370 nan 0.000 0.451 127 K N -0.763 119.708 120.400 0.118 0.000 2.113 127 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 127 K C 2.174 178.842 176.600 0.114 0.000 1.047 127 K CA 1.119 57.460 56.287 0.090 0.000 0.928 127 K CB -0.384 32.163 32.500 0.078 0.000 0.716 127 K HN 0.265 nan 8.250 nan 0.000 0.446 128 F N 1.498 121.461 119.950 0.022 0.000 2.206 128 F HA -0.058 4.467 4.527 -0.002 0.000 0.298 128 F C 1.698 177.498 175.800 -0.000 0.000 1.090 128 F CA 0.975 58.977 58.000 0.004 0.000 1.323 128 F CB -0.059 38.942 39.000 0.003 0.000 1.028 128 F HN -0.131 nan 8.300 nan 0.000 0.492 129 L N 0.108 121.220 121.223 -0.184 0.000 2.109 129 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 129 L C 2.842 179.599 176.870 -0.189 0.000 1.086 129 L CA 1.048 55.736 54.840 -0.255 0.000 0.760 129 L CB -1.162 40.889 42.059 -0.015 0.000 0.910 129 L HN 0.272 nan 8.230 nan 0.000 0.437 130 A N -0.721 122.043 122.820 -0.093 0.000 1.940 130 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 130 A C 2.493 180.001 177.584 -0.127 0.000 1.176 130 A CA 2.180 54.173 52.037 -0.074 0.000 0.631 130 A CB -0.475 18.508 19.000 -0.028 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.446 131 S N -0.917 114.686 115.700 -0.163 0.000 2.395 131 S HA -0.051 4.417 4.470 -0.003 0.000 0.225 131 S C 1.886 176.346 174.600 -0.233 0.000 1.027 131 S CA 1.093 59.195 58.200 -0.163 0.000 0.965 131 S CB -0.242 62.901 63.200 -0.096 0.000 0.812 131 S HN 0.331 nan 8.310 nan 0.000 0.482 132 V N 1.416 121.111 119.914 -0.366 0.000 2.307 132 V HA -0.149 3.970 4.120 -0.003 0.000 0.245 132 V C 2.444 178.394 176.094 -0.239 0.000 1.045 132 V CA 1.744 63.838 62.300 -0.345 0.000 1.024 132 V CB -0.874 30.657 31.823 -0.486 0.000 0.651 132 V HN 0.409 nan 8.190 nan 0.000 0.449 133 S N -0.206 115.372 115.700 -0.203 0.000 2.372 133 S HA -0.279 4.190 4.470 -0.003 0.000 0.227 133 S C 2.073 176.426 174.600 -0.411 0.000 1.044 133 S CA 2.334 60.404 58.200 -0.217 0.000 1.050 133 S CB -0.498 62.648 63.200 -0.090 0.000 0.901 133 S HN 0.723 nan 8.310 nan 0.000 0.447 134 T N 1.612 115.994 114.554 -0.287 0.000 2.746 134 T HA -0.053 4.296 4.350 -0.003 0.000 0.267 134 T C 1.899 176.455 174.700 -0.239 0.000 1.039 134 T CA 1.235 63.179 62.100 -0.259 0.000 1.142 134 T CB -0.404 68.364 68.868 -0.167 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.545 121.337 119.914 -0.203 0.000 2.261 135 V HA -0.103 4.016 4.120 -0.003 0.000 0.246 135 V C 2.497 178.488 176.094 -0.173 0.000 1.047 135 V CA 1.449 63.658 62.300 -0.151 0.000 1.015 135 V CB -0.635 31.120 31.823 -0.112 0.000 0.642 135 V HN 0.446 nan 8.190 nan 0.000 0.446 136 L N -0.471 120.607 121.223 -0.241 0.000 2.261 136 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 136 L C 2.240 178.925 176.870 -0.308 0.000 1.114 136 L CA 1.676 56.362 54.840 -0.257 0.000 0.777 136 L CB -0.484 41.368 42.059 -0.344 0.000 0.910 136 L HN 0.368 nan 8.230 nan 0.000 0.440 137 T N -2.075 112.177 114.554 -0.503 0.000 3.023 137 T HA -0.006 4.343 4.350 -0.003 0.000 0.253 137 T C 1.879 176.420 174.700 -0.266 0.000 1.038 137 T CA 0.733 62.422 62.100 -0.686 0.000 0.962 137 T CB 0.255 68.535 68.868 -0.979 0.000 1.018 137 T HN 0.466 nan 8.240 nan 0.000 0.521 138 S N 1.803 117.409 115.700 -0.158 0.000 2.399 138 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 138 S C 1.566 176.171 174.600 0.007 0.000 1.022 138 S CA 0.947 59.101 58.200 -0.076 0.000 0.983 138 S CB -0.285 62.871 63.200 -0.072 0.000 0.803 138 S HN 0.406 nan 8.310 nan 0.000 0.480 139 K N -0.548 119.885 120.400 0.055 0.000 2.437 139 K HA 0.235 4.553 4.320 -0.003 0.000 0.205 139 K C 0.517 177.206 176.600 0.148 0.000 1.026 139 K CA -0.231 56.102 56.287 0.077 0.000 1.153 139 K CB -0.020 32.481 32.500 0.003 0.000 0.863 139 K HN 0.303 nan 8.250 nan 0.000 0.502 140 Y N 1.977 122.251 120.300 -0.042 0.000 2.224 140 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 140 Y C 1.128 177.050 175.900 0.036 0.000 1.146 140 Y CA 1.025 59.119 58.100 -0.010 0.000 1.182 140 Y CB 0.181 38.620 38.460 -0.036 0.000 0.983 140 Y HN 0.138 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535