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 1ird_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.783 125.023 121.223 0.028 0.000 2.276 2 L HA 0.643 4.984 4.340 0.001 0.000 0.286 2 L C 0.899 177.785 176.870 0.026 0.000 1.061 2 L CA 0.436 55.300 54.840 0.040 0.000 0.807 2 L CB 1.536 43.636 42.059 0.069 0.000 1.177 2 L HN 0.987 nan 8.230 nan 0.000 0.429 3 S N 4.292 120.004 115.700 0.020 0.000 2.624 3 S HA 0.414 4.885 4.470 0.001 0.000 0.263 3 S C -1.797 172.808 174.600 0.009 0.000 1.287 3 S CA -0.937 57.270 58.200 0.011 0.000 0.990 3 S CB 0.634 63.838 63.200 0.007 0.000 0.950 3 S HN 0.508 nan 8.310 nan 0.000 0.561 4 P HA -0.060 nan 4.420 nan 0.000 0.215 4 P C 1.588 178.887 177.300 -0.001 0.000 1.153 4 P CA 2.014 65.115 63.100 0.001 0.000 0.853 4 P CB -0.301 31.399 31.700 0.000 0.000 0.788 5 A N -0.237 122.582 122.820 -0.001 0.000 1.933 5 A HA -0.215 4.105 4.320 0.001 0.000 0.218 5 A C 2.000 179.581 177.584 -0.004 0.000 1.175 5 A CA 1.964 53.999 52.037 -0.003 0.000 0.628 5 A CB -1.370 17.628 19.000 -0.004 0.000 0.814 5 A HN 0.098 nan 8.150 nan 0.000 0.444 6 D N -0.036 120.365 120.400 0.002 0.000 2.117 6 D HA -0.129 4.512 4.640 0.001 0.000 0.197 6 D C 1.922 178.217 176.300 -0.009 0.000 0.987 6 D CA 1.412 55.416 54.000 0.007 0.000 0.829 6 D CB -0.243 40.575 40.800 0.029 0.000 0.961 6 D HN 0.516 nan 8.370 nan 0.000 0.460 7 K N 0.119 120.513 120.400 -0.010 0.000 2.026 7 K HA -0.068 4.253 4.320 0.001 0.000 0.208 7 K C 2.224 178.796 176.600 -0.046 0.000 1.048 7 K CA 1.233 57.500 56.287 -0.033 0.000 0.929 7 K CB -0.260 32.231 32.500 -0.015 0.000 0.713 7 K HN 0.027 nan 8.250 nan 0.000 0.439 8 T N 1.337 115.876 114.554 -0.025 0.000 2.720 8 T HA -0.151 4.199 4.350 0.001 0.000 0.268 8 T C 1.539 176.228 174.700 -0.019 0.000 1.037 8 T CA 1.689 63.777 62.100 -0.020 0.000 1.144 8 T CB -0.410 68.451 68.868 -0.010 0.000 0.864 8 T HN 0.343 nan 8.240 nan 0.000 0.444 9 N N 0.290 118.979 118.700 -0.018 0.000 2.120 9 N HA -0.081 4.660 4.740 0.001 0.000 0.188 9 N C 1.874 177.376 175.510 -0.013 0.000 1.024 9 N CA 0.924 53.969 53.050 -0.008 0.000 0.852 9 N CB -0.186 38.298 38.487 -0.005 0.000 1.003 9 N HN 0.129 nan 8.380 nan 0.000 0.424 10 V N 1.533 121.409 119.914 -0.064 0.000 2.358 10 V HA -0.203 3.918 4.120 0.001 0.000 0.246 10 V C 2.106 178.147 176.094 -0.088 0.000 1.047 10 V CA 1.567 63.782 62.300 -0.141 0.000 1.035 10 V CB -0.375 31.210 31.823 -0.398 0.000 0.658 10 V HN 0.247 nan 8.190 nan 0.000 0.452 11 K N 0.031 120.380 120.400 -0.084 0.000 2.057 11 K HA -0.158 4.162 4.320 0.001 0.000 0.207 11 K C 2.299 178.934 176.600 0.059 0.000 1.049 11 K CA 1.525 57.806 56.287 -0.010 0.000 0.931 11 K CB -0.398 32.085 32.500 -0.028 0.000 0.714 11 K HN 0.480 nan 8.250 nan 0.000 0.440 12 A N 1.322 124.162 122.820 0.034 0.000 1.877 12 A HA -0.121 4.199 4.320 0.001 0.000 0.216 12 A C 2.346 179.967 177.584 0.061 0.000 1.186 12 A CA 1.882 53.943 52.037 0.039 0.000 0.620 12 A CB -0.745 18.269 19.000 0.024 0.000 0.822 12 A HN 0.348 nan 8.150 nan 0.000 0.443 13 A N -1.343 121.526 122.820 0.082 0.000 1.858 13 A HA -0.200 4.121 4.320 0.001 0.000 0.216 13 A C 2.167 179.837 177.584 0.144 0.000 1.190 13 A CA 1.426 53.532 52.037 0.115 0.000 0.617 13 A CB -1.040 18.046 19.000 0.143 0.000 0.827 13 A HN 0.842 nan 8.150 nan 0.000 0.443 14 W N 0.934 122.228 121.300 -0.009 0.000 2.342 14 W HA -0.160 4.500 4.660 0.001 0.000 0.297 14 W C 2.041 178.563 176.519 0.006 0.000 1.213 14 W CA 1.624 58.968 57.345 -0.001 0.000 1.251 14 W CB -0.516 28.907 29.460 -0.062 0.000 1.136 14 W HN 0.387 nan 8.180 nan 0.000 0.526 15 G N 1.074 109.907 108.800 0.056 0.000 2.475 15 G HA2 -0.302 3.658 3.960 0.001 0.000 0.220 15 G HA3 -0.302 3.658 3.960 0.001 0.000 0.220 15 G C 1.477 176.322 174.900 -0.092 0.000 1.125 15 G CA 0.849 45.938 45.100 -0.018 0.000 0.755 15 G HN 0.092 nan 8.290 nan 0.000 0.565 16 K N 0.356 120.714 120.400 -0.071 0.000 2.486 16 K HA 0.157 4.478 4.320 0.001 0.000 0.194 16 K C 2.338 178.880 176.600 -0.097 0.000 1.033 16 K CA 0.069 56.324 56.287 -0.054 0.000 1.004 16 K CB 0.041 32.541 32.500 0.001 0.000 0.798 16 K HN 0.328 nan 8.250 nan 0.000 0.495 17 V N 0.617 120.378 119.914 -0.255 0.000 2.548 17 V HA -0.124 3.997 4.120 0.001 0.000 0.249 17 V C 1.763 177.665 176.094 -0.319 0.000 1.055 17 V CA 1.387 63.476 62.300 -0.352 0.000 1.065 17 V CB -1.145 30.203 31.823 -0.791 0.000 0.681 17 V HN 0.516 nan 8.190 nan 0.000 0.462 18 G N 0.735 109.360 108.800 -0.292 0.000 2.661 18 G HA2 -0.377 3.584 3.960 0.001 0.000 0.327 18 G HA3 -0.377 3.584 3.960 0.001 0.000 0.327 18 G C 1.171 175.905 174.900 -0.277 0.000 1.320 18 G CA 0.965 45.932 45.100 -0.221 0.000 0.997 18 G HN 1.068 nan 8.290 nan 0.000 0.543 19 A N -1.198 121.438 122.820 -0.308 0.000 2.225 19 A HA 0.072 4.393 4.320 0.001 0.000 0.215 19 A C 1.729 179.032 177.584 -0.469 0.000 1.164 19 A CA 1.940 53.764 52.037 -0.354 0.000 0.710 19 A CB -0.511 18.276 19.000 -0.354 0.000 0.780 19 A HN 0.707 nan 8.150 nan 0.000 0.473 20 H N -0.780 118.014 119.070 -0.461 0.000 2.533 20 H HA 0.267 4.824 4.556 0.001 0.000 0.271 20 H C 2.206 177.041 175.328 -0.821 0.000 1.000 20 H CA 0.556 56.174 56.048 -0.717 0.000 1.149 20 H CB -0.156 28.869 29.762 -1.229 0.000 1.375 20 H HN 0.570 nan 8.280 nan 0.000 0.582 21 A N 1.126 123.670 122.820 -0.461 0.000 1.859 21 A HA -0.182 4.139 4.320 0.001 0.000 0.217 21 A C 2.790 180.300 177.584 -0.123 0.000 1.198 21 A CA 1.885 53.721 52.037 -0.335 0.000 0.629 21 A CB -1.214 17.688 19.000 -0.163 0.000 0.830 21 A HN 0.464 nan 8.150 nan 0.000 0.446 22 G N -0.851 107.897 108.800 -0.087 0.000 2.440 22 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 22 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 22 G C 1.500 176.398 174.900 -0.003 0.000 1.154 22 G CA 1.173 46.264 45.100 -0.015 0.000 0.767 22 G HN 0.704 nan 8.290 nan 0.000 0.552 23 E N -0.366 119.800 120.200 -0.057 0.000 2.085 23 E HA -0.165 4.186 4.350 0.001 0.000 0.194 23 E C 2.088 178.774 176.600 0.143 0.000 0.994 23 E CA 0.900 57.310 56.400 0.016 0.000 0.801 23 E CB -0.318 29.381 29.700 -0.003 0.000 0.743 23 E HN 0.739 nan 8.360 nan 0.000 0.453 24 Y N -0.526 119.730 120.300 -0.072 0.000 2.314 24 Y HA -0.053 4.497 4.550 0.001 0.000 0.293 24 Y C 2.530 178.444 175.900 0.023 0.000 1.129 24 Y CA 0.050 58.104 58.100 -0.077 0.000 1.201 24 Y CB -0.120 38.252 38.460 -0.145 0.000 0.999 24 Y HN 0.221 nan 8.280 nan 0.000 0.541 25 G N 0.225 109.152 108.800 0.212 0.000 2.418 25 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 25 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 25 G C 1.837 176.808 174.900 0.119 0.000 1.158 25 G CA 0.904 46.108 45.100 0.174 0.000 0.771 25 G HN 0.429 nan 8.290 nan 0.000 0.545 26 A N 0.703 123.588 122.820 0.108 0.000 1.902 26 A HA -0.021 4.300 4.320 0.001 0.000 0.217 26 A C 2.147 179.781 177.584 0.084 0.000 1.181 26 A CA 1.998 54.090 52.037 0.091 0.000 0.623 26 A CB -0.450 18.592 19.000 0.070 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.085 120.177 120.200 0.104 0.000 2.077 27 E HA -0.115 4.236 4.350 0.001 0.000 0.193 27 E C 2.088 178.714 176.600 0.043 0.000 0.989 27 E CA 1.022 57.480 56.400 0.097 0.000 0.800 27 E CB -0.256 29.523 29.700 0.131 0.000 0.746 27 E HN 0.529 nan 8.360 nan 0.000 0.452 28 A N 1.014 123.856 122.820 0.038 0.000 1.902 28 A HA -0.135 4.186 4.320 0.001 0.000 0.217 28 A C 2.192 179.724 177.584 -0.086 0.000 1.181 28 A CA 1.069 53.101 52.037 -0.007 0.000 0.623 28 A CB -0.619 18.400 19.000 0.032 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 L N -0.849 120.304 121.223 -0.116 0.000 2.017 29 L HA -0.225 4.116 4.340 0.001 0.000 0.208 29 L C 2.673 179.265 176.870 -0.465 0.000 1.073 29 L CA 1.935 56.543 54.840 -0.386 0.000 0.745 29 L CB -0.523 41.386 42.059 -0.251 0.000 0.894 29 L HN 0.604 nan 8.230 nan 0.000 0.432 30 E N 0.387 120.541 120.200 -0.076 0.000 2.085 30 E HA -0.250 4.101 4.350 0.001 0.000 0.194 30 E C 2.357 178.976 176.600 0.032 0.000 0.994 30 E CA 1.198 57.655 56.400 0.096 0.000 0.801 30 E CB 0.076 29.867 29.700 0.152 0.000 0.743 30 E HN 0.336 nan 8.360 nan 0.000 0.453 31 R N -0.013 120.476 120.500 -0.020 0.000 2.091 31 R HA -0.162 4.178 4.340 0.001 0.000 0.238 31 R C 2.570 178.858 176.300 -0.020 0.000 1.136 31 R CA 1.841 57.925 56.100 -0.027 0.000 0.959 31 R CB -0.381 29.895 30.300 -0.041 0.000 0.856 31 R HN 0.368 nan 8.270 nan 0.000 0.437 32 M N 0.020 119.581 119.600 -0.064 0.000 2.086 32 M HA -0.162 4.319 4.480 0.001 0.000 0.261 32 M C 1.418 177.773 176.300 0.092 0.000 1.067 32 M CA 1.764 57.090 55.300 0.042 0.000 1.116 32 M CB -0.035 32.485 32.600 -0.132 0.000 1.348 32 M HN 0.007 nan 8.290 nan 0.000 0.407 33 F N 0.776 120.785 119.950 0.099 0.000 2.171 33 F HA -0.163 4.365 4.527 0.001 0.000 0.300 33 F C 2.126 177.954 175.800 0.046 0.000 1.090 33 F CA 1.234 59.281 58.000 0.079 0.000 1.293 33 F CB -1.100 37.919 39.000 0.033 0.000 1.013 33 F HN 0.160 nan 8.300 nan 0.000 0.486 34 L N -1.490 119.839 121.223 0.177 0.000 2.109 34 L HA -0.139 4.202 4.340 0.001 0.000 0.207 34 L C 2.348 179.187 176.870 -0.053 0.000 1.086 34 L CA 1.128 56.004 54.840 0.060 0.000 0.760 34 L CB -0.657 41.419 42.059 0.028 0.000 0.910 34 L HN 0.025 nan 8.230 nan 0.000 0.437 35 S N -1.023 114.567 115.700 -0.182 0.000 2.425 35 S HA 0.082 4.553 4.470 0.001 0.000 0.225 35 S C 0.424 174.603 174.600 -0.701 0.000 1.024 35 S CA 0.638 58.516 58.200 -0.536 0.000 0.951 35 S CB 0.103 62.755 63.200 -0.913 0.000 0.796 35 S HN 0.206 nan 8.310 nan 0.000 0.498 36 F N 1.156 121.165 119.950 0.097 0.000 2.660 36 F HA 0.359 4.886 4.527 0.001 0.000 0.352 36 F C -2.193 173.692 175.800 0.141 0.000 1.257 36 F CA -2.005 56.056 58.000 0.103 0.000 1.200 36 F CB 1.467 40.523 39.000 0.093 0.000 1.473 36 F HN -0.036 nan 8.300 nan 0.000 0.561 37 P HA -0.155 nan 4.420 nan 0.000 0.222 37 P C 1.710 179.134 177.300 0.206 0.000 1.147 37 P CA 1.420 64.636 63.100 0.194 0.000 0.790 37 P CB -0.269 31.499 31.700 0.113 0.000 0.780 38 T N -2.678 112.003 114.554 0.210 0.000 2.849 38 T HA -0.172 4.179 4.350 0.001 0.000 0.270 38 T C 1.682 176.536 174.700 0.257 0.000 1.066 38 T CA 2.050 64.260 62.100 0.183 0.000 1.130 38 T CB -1.841 67.125 68.868 0.163 0.000 0.864 38 T HN 0.278 nan 8.240 nan 0.000 0.481 39 T N -0.318 114.455 114.554 0.365 0.000 3.035 39 T HA 0.107 4.458 4.350 0.001 0.000 0.268 39 T C 1.766 176.847 174.700 0.636 0.000 1.109 39 T CA 0.438 62.851 62.100 0.522 0.000 1.119 39 T CB -0.394 68.746 68.868 0.454 0.000 0.900 39 T HN 0.442 nan 8.240 nan 0.000 0.503 40 K N 1.354 122.003 120.400 0.416 0.000 2.283 40 K HA -0.063 4.258 4.320 0.001 0.000 0.202 40 K C 2.600 179.301 176.600 0.169 0.000 1.048 40 K CA 1.603 58.012 56.287 0.204 0.000 0.948 40 K CB -0.424 32.102 32.500 0.044 0.000 0.742 40 K HN 0.665 nan 8.250 nan 0.000 0.458 41 T N -1.921 112.695 114.554 0.103 0.000 3.051 41 T HA -0.118 4.233 4.350 0.001 0.000 0.269 41 T C 1.474 176.076 174.700 -0.164 0.000 1.127 41 T CA 0.689 62.747 62.100 -0.069 0.000 1.107 41 T CB -0.296 68.476 68.868 -0.160 0.000 0.898 41 T HN 0.170 nan 8.240 nan 0.000 0.517 42 Y N 0.170 120.467 120.300 -0.005 0.000 2.583 42 Y HA 0.365 4.916 4.550 0.001 0.000 0.293 42 Y C 0.426 175.992 175.900 -0.557 0.000 1.157 42 Y CA -0.388 57.542 58.100 -0.283 0.000 1.315 42 Y CB -0.068 38.150 38.460 -0.404 0.000 1.021 42 Y HN 0.273 nan 8.280 nan 0.000 0.536 43 F N 0.424 120.350 119.950 -0.041 0.000 2.597 43 F HA 0.329 4.856 4.527 0.001 0.000 0.336 43 F C -1.752 173.952 175.800 -0.161 0.000 1.432 43 F CA -2.217 55.612 58.000 -0.284 0.000 1.120 43 F CB 0.635 39.315 39.000 -0.533 0.000 1.253 43 F HN -0.115 nan 8.300 nan 0.000 0.546 44 P HA -0.192 nan 4.420 nan 0.000 0.223 44 P C 1.165 178.569 177.300 0.173 0.000 1.151 44 P CA 1.567 64.729 63.100 0.103 0.000 0.787 44 P CB -0.104 31.629 31.700 0.055 0.000 0.788 45 H N -2.318 116.774 119.070 0.037 0.000 2.539 45 H HA 0.226 4.782 4.556 0.001 0.000 0.267 45 H C 0.296 175.841 175.328 0.363 0.000 0.982 45 H CA -0.516 55.617 56.048 0.140 0.000 1.146 45 H CB -1.024 28.807 29.762 0.116 0.000 1.382 45 H HN 0.150 nan 8.280 nan 0.000 0.577 46 F N 1.398 121.212 119.950 -0.226 0.000 2.492 46 F HA 0.218 4.746 4.527 0.001 0.000 0.327 46 F C 0.613 176.333 175.800 -0.135 0.000 1.079 46 F CA -1.382 56.494 58.000 -0.208 0.000 0.967 46 F CB 2.006 40.840 39.000 -0.277 0.000 1.169 46 F HN -0.005 nan 8.300 nan 0.000 0.472 47 D N 3.454 123.886 120.400 0.054 0.000 2.277 47 D HA 0.181 4.822 4.640 0.001 0.000 0.249 47 D C 0.205 176.482 176.300 -0.038 0.000 1.134 47 D CA -0.114 53.884 54.000 -0.004 0.000 0.863 47 D CB 1.371 42.161 40.800 -0.017 0.000 1.143 47 D HN 0.549 nan 8.370 nan 0.000 0.458 48 L N 2.934 124.110 121.223 -0.079 0.000 2.667 48 L HA 0.050 4.390 4.340 0.001 0.000 0.232 48 L C 1.223 178.090 176.870 -0.005 0.000 1.138 48 L CA -0.295 54.473 54.840 -0.119 0.000 0.921 48 L CB -0.114 41.718 42.059 -0.378 0.000 1.180 48 L HN 0.299 nan 8.230 nan 0.000 0.487 49 S N -1.824 113.881 115.700 0.008 0.000 2.589 49 S HA 0.033 4.503 4.470 0.001 0.000 0.265 49 S C 0.085 174.736 174.600 0.084 0.000 1.342 49 S CA -0.471 57.761 58.200 0.052 0.000 1.005 49 S CB 0.572 63.795 63.200 0.039 0.000 0.909 49 S HN 0.280 nan 8.310 nan 0.000 0.555 50 H N 0.495 119.578 119.070 0.021 0.000 3.001 50 H HA 0.376 4.933 4.556 0.001 0.000 0.334 50 H C 1.620 176.956 175.328 0.014 0.000 1.034 50 H CA 1.665 57.727 56.048 0.024 0.000 1.420 50 H CB -0.174 29.601 29.762 0.021 0.000 1.405 50 H HN 1.206 nan 8.280 nan 0.000 0.593 51 G N 3.059 111.573 108.800 -0.476 0.000 2.159 51 G HA2 -0.311 3.649 3.960 0.001 0.000 0.256 51 G HA3 -0.311 3.649 3.960 0.001 0.000 0.256 51 G C 0.419 175.227 174.900 -0.153 0.000 0.977 51 G CA 0.427 45.334 45.100 -0.321 0.000 0.652 51 G HN 0.879 nan 8.290 nan 0.000 0.531 52 S N 0.318 115.950 115.700 -0.113 0.000 2.525 52 S HA 0.528 4.999 4.470 0.001 0.000 0.285 52 S C 1.884 176.416 174.600 -0.114 0.000 1.283 52 S CA 0.733 58.875 58.200 -0.095 0.000 1.072 52 S CB 0.846 63.999 63.200 -0.079 0.000 0.867 52 S HN 1.651 nan 8.310 nan 0.000 0.492 53 A N 4.778 127.529 122.820 -0.116 0.000 2.019 53 A HA -0.116 4.204 4.320 0.001 0.000 0.219 53 A C 2.103 179.582 177.584 -0.175 0.000 1.164 53 A CA 1.566 53.533 52.037 -0.117 0.000 0.644 53 A CB -0.477 18.466 19.000 -0.095 0.000 0.805 53 A HN 0.943 nan 8.150 nan 0.000 0.449 54 Q N -0.750 118.879 119.800 -0.285 0.000 2.083 54 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 54 Q C 2.066 177.779 176.000 -0.479 0.000 0.969 54 Q CA 1.431 56.885 55.803 -0.583 0.000 0.838 54 Q CB -0.239 27.882 28.738 -1.028 0.000 0.900 54 Q HN 0.474 nan 8.270 nan 0.000 0.436 55 V N 1.350 121.126 119.914 -0.231 0.000 2.427 55 V HA -0.248 3.873 4.120 0.001 0.000 0.248 55 V C 2.018 178.136 176.094 0.040 0.000 1.051 55 V CA 1.656 63.964 62.300 0.013 0.000 1.048 55 V CB -0.410 31.465 31.823 0.086 0.000 0.666 55 V HN 0.278 nan 8.190 nan 0.000 0.456 56 K N 0.276 120.661 120.400 -0.025 0.000 2.026 56 K HA -0.126 4.195 4.320 0.001 0.000 0.208 56 K C 2.267 178.874 176.600 0.012 0.000 1.048 56 K CA 1.580 57.862 56.287 -0.009 0.000 0.929 56 K CB -0.657 31.819 32.500 -0.041 0.000 0.713 56 K HN 0.552 nan 8.250 nan 0.000 0.439 57 G N -0.028 108.766 108.800 -0.010 0.000 2.408 57 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 57 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 57 G C 1.258 176.218 174.900 0.100 0.000 1.150 57 G CA 0.944 46.057 45.100 0.023 0.000 0.776 57 G HN 0.318 nan 8.290 nan 0.000 0.542 58 H N 0.570 119.674 119.070 0.056 0.000 2.423 58 H HA 0.040 4.596 4.556 0.001 0.000 0.297 58 H C 2.702 178.123 175.328 0.155 0.000 1.075 58 H CA 1.472 57.632 56.048 0.186 0.000 1.342 58 H CB -0.335 29.645 29.762 0.362 0.000 1.395 58 H HN 0.259 nan 8.280 nan 0.000 0.530 59 G N 0.041 108.927 108.800 0.143 0.000 2.432 59 G HA2 -0.299 3.661 3.960 0.001 0.000 0.219 59 G HA3 -0.299 3.661 3.960 0.001 0.000 0.219 59 G C 1.743 176.678 174.900 0.059 0.000 1.135 59 G CA 0.990 46.145 45.100 0.092 0.000 0.767 59 G HN 0.295 nan 8.290 nan 0.000 0.550 60 K N 0.997 121.421 120.400 0.040 0.000 2.097 60 K HA 0.020 4.341 4.320 0.001 0.000 0.205 60 K C 2.352 178.968 176.600 0.026 0.000 1.050 60 K CA 1.258 57.566 56.287 0.035 0.000 0.938 60 K CB -0.256 32.257 32.500 0.022 0.000 0.718 60 K HN 0.280 nan 8.250 nan 0.000 0.442 61 K N -0.329 120.055 120.400 -0.028 0.000 2.057 61 K HA -0.056 4.264 4.320 0.001 0.000 0.206 61 K C 1.977 178.550 176.600 -0.044 0.000 1.050 61 K CA 1.384 57.637 56.287 -0.058 0.000 0.935 61 K CB -0.160 32.247 32.500 -0.155 0.000 0.715 61 K HN -0.061 nan 8.250 nan 0.000 0.439 62 V N 1.542 121.415 119.914 -0.068 0.000 2.343 62 V HA -0.258 3.863 4.120 0.001 0.000 0.247 62 V C 2.378 178.516 176.094 0.074 0.000 1.051 62 V CA 2.058 64.365 62.300 0.012 0.000 1.036 62 V CB -0.677 31.175 31.823 0.048 0.000 0.654 62 V HN 0.358 nan 8.190 nan 0.000 0.451 63 A N -0.135 122.767 122.820 0.137 0.000 1.902 63 A HA -0.259 4.061 4.320 0.001 0.000 0.217 63 A C 1.991 179.696 177.584 0.203 0.000 1.181 63 A CA 2.043 54.243 52.037 0.271 0.000 0.623 63 A CB -0.654 18.541 19.000 0.326 0.000 0.818 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 D N 0.063 120.541 120.400 0.131 0.000 2.149 64 D HA -0.066 4.575 4.640 0.001 0.000 0.198 64 D C 2.190 178.526 176.300 0.059 0.000 0.990 64 D CA 1.490 55.551 54.000 0.102 0.000 0.839 64 D CB -0.384 40.458 40.800 0.071 0.000 0.948 64 D HN 0.439 nan 8.370 nan 0.000 0.460 65 A N 0.481 123.322 122.820 0.035 0.000 1.898 65 A HA -0.092 4.229 4.320 0.001 0.000 0.216 65 A C 2.379 179.944 177.584 -0.032 0.000 1.181 65 A CA 0.767 52.809 52.037 0.008 0.000 0.620 65 A CB -0.679 18.325 19.000 0.007 0.000 0.819 65 A HN 0.203 nan 8.150 nan 0.000 0.442 66 L N -0.029 121.148 121.223 -0.075 0.000 2.046 66 L HA -0.171 4.170 4.340 0.001 0.000 0.208 66 L C 3.054 179.748 176.870 -0.293 0.000 1.077 66 L CA 1.851 56.576 54.840 -0.191 0.000 0.747 66 L CB -0.975 40.868 42.059 -0.360 0.000 0.896 66 L HN 0.669 nan 8.230 nan 0.000 0.432 67 T N -2.936 111.473 114.554 -0.241 0.000 2.821 67 T HA -0.199 4.152 4.350 0.001 0.000 0.267 67 T C 1.710 176.389 174.700 -0.035 0.000 1.046 67 T CA 1.546 63.554 62.100 -0.153 0.000 1.139 67 T CB -0.450 68.514 68.868 0.159 0.000 0.871 67 T HN 0.208 nan 8.240 nan 0.000 0.454 68 N N 2.372 121.090 118.700 0.029 0.000 2.069 68 N HA -0.007 4.734 4.740 0.001 0.000 0.191 68 N C 2.135 177.727 175.510 0.137 0.000 1.031 68 N CA 1.887 55.004 53.050 0.112 0.000 0.852 68 N CB -0.868 37.671 38.487 0.087 0.000 1.018 68 N HN 0.571 nan 8.380 nan 0.000 0.423 69 A N -0.044 122.825 122.820 0.082 0.000 1.902 69 A HA -0.057 4.264 4.320 0.001 0.000 0.217 69 A C 2.486 180.203 177.584 0.222 0.000 1.181 69 A CA 1.606 53.727 52.037 0.141 0.000 0.623 69 A CB -0.880 18.161 19.000 0.068 0.000 0.818 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.136 119.831 119.914 0.088 0.000 2.295 70 V HA -0.258 3.862 4.120 0.001 0.000 0.246 70 V C 3.029 179.070 176.094 -0.089 0.000 1.049 70 V CA 1.993 64.213 62.300 -0.133 0.000 1.024 70 V CB -1.182 30.422 31.823 -0.366 0.000 0.648 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 A N -1.075 121.688 122.820 -0.095 0.000 2.015 71 A HA -0.170 4.150 4.320 0.001 0.000 0.219 71 A C 1.460 178.794 177.584 -0.417 0.000 1.163 71 A CA 1.529 53.428 52.037 -0.230 0.000 0.646 71 A CB -0.526 18.336 19.000 -0.229 0.000 0.806 71 A HN 0.771 nan 8.150 nan 0.000 0.448 72 H N -2.245 116.833 119.070 0.014 0.000 2.587 72 H HA 0.304 4.861 4.556 0.001 0.000 0.245 72 H C 0.948 176.292 175.328 0.027 0.000 1.238 72 H CA -0.019 56.038 56.048 0.015 0.000 0.963 72 H CB 0.711 30.477 29.762 0.007 0.000 1.904 72 H HN 0.112 nan 8.280 nan 0.000 0.584 73 V N 0.169 120.137 119.914 0.091 0.000 2.594 73 V HA -0.207 3.914 4.120 0.001 0.000 0.253 73 V C 1.158 177.301 176.094 0.081 0.000 1.069 73 V CA 2.047 64.414 62.300 0.111 0.000 1.082 73 V CB 0.057 31.934 31.823 0.090 0.000 0.680 73 V HN 0.583 nan 8.190 nan 0.000 0.469 74 D N -0.573 119.866 120.400 0.065 0.000 2.340 74 D HA 0.030 4.671 4.640 0.001 0.000 0.220 74 D C 0.560 176.888 176.300 0.047 0.000 1.039 74 D CA 0.669 54.698 54.000 0.047 0.000 0.866 74 D CB 0.302 41.125 40.800 0.037 0.000 0.913 74 D HN 0.518 nan 8.370 nan 0.000 0.523 75 D N -0.184 120.256 120.400 0.065 0.000 2.908 75 D HA 0.141 4.782 4.640 0.001 0.000 0.361 75 D C 1.194 177.508 176.300 0.023 0.000 1.416 75 D CA -0.138 53.886 54.000 0.040 0.000 0.796 75 D CB 0.043 40.873 40.800 0.050 0.000 1.185 75 D HN -0.149 nan 8.370 nan 0.000 0.451 76 M N 0.079 119.689 119.600 0.017 0.000 2.132 76 M HA 0.039 4.520 4.480 0.001 0.000 0.263 76 M C -1.008 175.261 176.300 -0.052 0.000 1.065 76 M CA 1.471 56.764 55.300 -0.011 0.000 1.122 76 M CB -0.402 32.178 32.600 -0.033 0.000 1.365 76 M HN 0.033 nan 8.290 nan 0.000 0.411 77 P HA -0.174 nan 4.420 nan 0.000 0.216 77 P C 0.756 178.015 177.300 -0.067 0.000 1.153 77 P CA 1.467 64.525 63.100 -0.071 0.000 0.858 77 P CB -0.239 31.427 31.700 -0.058 0.000 0.789 78 N N -0.503 118.163 118.700 -0.056 0.000 2.142 78 N HA -0.114 4.626 4.740 0.001 0.000 0.186 78 N C 1.628 177.087 175.510 -0.084 0.000 1.023 78 N CA 1.488 54.499 53.050 -0.064 0.000 0.852 78 N CB -0.898 37.553 38.487 -0.060 0.000 0.998 78 N HN -0.066 nan 8.380 nan 0.000 0.424 79 A N 0.202 122.966 122.820 -0.093 0.000 1.933 79 A HA -0.015 4.306 4.320 0.001 0.000 0.218 79 A C 1.880 179.418 177.584 -0.078 0.000 1.175 79 A CA 1.027 52.994 52.037 -0.116 0.000 0.628 79 A CB -0.528 18.424 19.000 -0.080 0.000 0.814 79 A HN 0.385 nan 8.150 nan 0.000 0.444 80 L N -0.770 120.408 121.223 -0.075 0.000 2.700 80 L HA 0.108 4.449 4.340 0.001 0.000 0.234 80 L C 2.215 179.035 176.870 -0.082 0.000 1.156 80 L CA 0.391 55.184 54.840 -0.078 0.000 0.946 80 L CB 0.071 42.063 42.059 -0.111 0.000 1.216 80 L HN 0.427 nan 8.230 nan 0.000 0.493 81 S N 0.940 116.595 115.700 -0.075 0.000 2.359 81 S HA -0.227 4.244 4.470 0.001 0.000 0.224 81 S C 2.199 176.762 174.600 -0.062 0.000 1.035 81 S CA 1.733 59.889 58.200 -0.073 0.000 1.018 81 S CB 0.134 63.300 63.200 -0.056 0.000 0.876 81 S HN 0.524 nan 8.310 nan 0.000 0.448 82 A N 0.921 123.718 122.820 -0.038 0.000 1.902 82 A HA 0.010 4.330 4.320 0.001 0.000 0.217 82 A C 2.112 179.691 177.584 -0.008 0.000 1.181 82 A CA 1.525 53.550 52.037 -0.019 0.000 0.623 82 A CB -0.816 18.183 19.000 -0.002 0.000 0.818 82 A HN 0.531 nan 8.150 nan 0.000 0.443 83 L N 0.486 121.713 121.223 0.008 0.000 2.141 83 L HA -0.104 4.236 4.340 0.001 0.000 0.209 83 L C 2.640 179.562 176.870 0.087 0.000 1.094 83 L CA 2.325 57.218 54.840 0.087 0.000 0.763 83 L CB -0.483 41.616 42.059 0.068 0.000 0.908 83 L HN 0.412 nan 8.230 nan 0.000 0.437 84 S N -0.843 114.815 115.700 -0.070 0.000 2.368 84 S HA -0.160 4.311 4.470 0.001 0.000 0.224 84 S C 1.594 176.025 174.600 -0.280 0.000 1.029 84 S CA 1.161 59.251 58.200 -0.184 0.000 0.988 84 S CB -0.556 62.511 63.200 -0.223 0.000 0.838 84 S HN 0.447 nan 8.310 nan 0.000 0.462 85 D N 1.567 121.799 120.400 -0.280 0.000 2.123 85 D HA -0.058 4.583 4.640 0.001 0.000 0.196 85 D C 1.897 177.999 176.300 -0.330 0.000 0.992 85 D CA 0.643 54.351 54.000 -0.486 0.000 0.833 85 D CB -0.534 40.184 40.800 -0.136 0.000 0.954 85 D HN 0.240 nan 8.370 nan 0.000 0.455 86 L N 0.306 121.463 121.223 -0.109 0.000 2.017 86 L HA -0.176 4.165 4.340 0.001 0.000 0.208 86 L C 2.042 178.845 176.870 -0.112 0.000 1.073 86 L CA 1.936 56.730 54.840 -0.077 0.000 0.745 86 L CB -0.535 41.490 42.059 -0.056 0.000 0.894 86 L HN 0.040 nan 8.230 nan 0.000 0.432 87 H N -1.068 117.955 119.070 -0.079 0.000 2.389 87 H HA 0.074 4.631 4.556 0.001 0.000 0.299 87 H C 2.043 177.355 175.328 -0.026 0.000 1.081 87 H CA 1.401 57.450 56.048 0.001 0.000 1.345 87 H CB -0.166 29.675 29.762 0.132 0.000 1.393 87 H HN 0.506 nan 8.280 nan 0.000 0.520 88 A N -0.270 122.478 122.820 -0.120 0.000 1.887 88 A HA -0.051 4.270 4.320 0.001 0.000 0.212 88 A C 1.716 179.346 177.584 0.076 0.000 1.198 88 A CA 1.010 52.928 52.037 -0.199 0.000 0.628 88 A CB -0.436 18.123 19.000 -0.735 0.000 0.847 88 A HN 0.506 nan 8.150 nan 0.000 0.449 89 H N -0.915 118.157 119.070 0.004 0.000 2.343 89 H HA 0.034 4.591 4.556 0.001 0.000 0.303 89 H C 2.148 177.494 175.328 0.030 0.000 1.068 89 H CA 1.291 57.356 56.048 0.027 0.000 1.359 89 H CB 0.181 29.944 29.762 0.002 0.000 1.402 89 H HN 0.393 nan 8.280 nan 0.000 0.515 90 K N 1.125 121.605 120.400 0.134 0.000 2.099 90 K HA -0.003 4.317 4.320 0.001 0.000 0.203 90 K C 1.799 178.418 176.600 0.033 0.000 1.047 90 K CA 0.654 56.976 56.287 0.058 0.000 0.963 90 K CB 0.238 32.747 32.500 0.015 0.000 0.759 90 K HN 0.213 nan 8.250 nan 0.000 0.451 91 L N 0.442 121.672 121.223 0.013 0.000 2.446 91 L HA 0.130 4.470 4.340 0.001 0.000 0.219 91 L C 0.160 177.113 176.870 0.138 0.000 1.116 91 L CA -0.124 54.724 54.840 0.015 0.000 0.844 91 L CB 0.088 42.082 42.059 -0.109 0.000 0.970 91 L HN 0.148 nan 8.230 nan 0.000 0.457 92 R N -0.072 120.540 120.500 0.186 0.000 3.422 92 R HA -0.121 4.220 4.340 0.001 0.000 0.267 92 R C -0.610 175.900 176.300 0.349 0.000 1.074 92 R CA 0.205 56.471 56.100 0.276 0.000 0.718 92 R CB -3.064 27.355 30.300 0.197 0.000 1.157 92 R HN 0.079 nan 8.270 nan 0.000 0.440 93 V N 1.427 121.524 119.914 0.305 0.000 2.529 93 V HA -0.002 4.119 4.120 0.001 0.000 0.292 93 V C 1.303 177.591 176.094 0.323 0.000 1.028 93 V CA -0.352 62.041 62.300 0.154 0.000 1.074 93 V CB 0.997 32.785 31.823 -0.059 0.000 0.958 93 V HN 0.176 nan 8.190 nan 0.000 0.481 94 D N 8.130 128.677 120.400 0.245 0.000 2.487 94 D HA 0.035 4.676 4.640 0.001 0.000 0.243 94 D C -1.224 175.209 176.300 0.222 0.000 1.154 94 D CA -1.480 52.628 54.000 0.180 0.000 0.876 94 D CB 1.787 42.684 40.800 0.163 0.000 1.161 94 D HN 0.270 nan 8.370 nan 0.000 0.478 95 P HA -0.152 nan 4.420 nan 0.000 0.218 95 P C 1.652 179.118 177.300 0.275 0.000 1.146 95 P CA 0.461 63.793 63.100 0.387 0.000 0.813 95 P CB 0.247 32.078 31.700 0.217 0.000 0.778 96 V N 0.688 120.675 119.914 0.122 0.000 2.469 96 V HA -0.228 3.892 4.120 0.001 0.000 0.251 96 V C 2.209 178.303 176.094 -0.000 0.000 1.064 96 V CA 1.864 64.194 62.300 0.050 0.000 1.066 96 V CB -1.309 30.522 31.823 0.013 0.000 0.667 96 V HN 0.167 nan 8.190 nan 0.000 0.461 97 N N -0.262 118.413 118.700 -0.042 0.000 2.381 97 N HA -0.081 4.660 4.740 0.001 0.000 0.182 97 N C 1.591 176.932 175.510 -0.282 0.000 1.025 97 N CA 1.155 54.087 53.050 -0.196 0.000 0.888 97 N CB -0.335 37.989 38.487 -0.272 0.000 0.965 97 N HN 0.490 nan 8.380 nan 0.000 0.438 98 F N 1.645 121.564 119.950 -0.052 0.000 2.234 98 F HA -0.023 4.505 4.527 0.001 0.000 0.299 98 F C 2.203 177.966 175.800 -0.062 0.000 1.087 98 F CA 0.886 58.848 58.000 -0.064 0.000 1.340 98 F CB -0.080 38.877 39.000 -0.071 0.000 1.031 98 F HN -0.051 nan 8.300 nan 0.000 0.500 99 K N 0.271 120.720 120.400 0.080 0.000 2.147 99 K HA -0.123 4.197 4.320 0.001 0.000 0.205 99 K C 1.960 178.530 176.600 -0.049 0.000 1.049 99 K CA 1.162 57.459 56.287 0.016 0.000 0.936 99 K CB -0.327 32.160 32.500 -0.022 0.000 0.722 99 K HN 0.313 nan 8.250 nan 0.000 0.446 100 L N 0.297 121.417 121.223 -0.172 0.000 2.044 100 L HA -0.151 4.190 4.340 0.001 0.000 0.205 100 L C 2.377 179.210 176.870 -0.061 0.000 1.075 100 L CA 0.479 55.126 54.840 -0.322 0.000 0.747 100 L CB -0.452 41.251 42.059 -0.592 0.000 0.903 100 L HN 0.134 nan 8.230 nan 0.000 0.435 101 L N -0.386 120.802 121.223 -0.059 0.000 2.083 101 L HA -0.139 4.201 4.340 0.001 0.000 0.209 101 L C 2.591 179.487 176.870 0.044 0.000 1.083 101 L CA 1.643 56.475 54.840 -0.013 0.000 0.752 101 L CB -0.503 41.522 42.059 -0.058 0.000 0.899 101 L HN 0.080 nan 8.230 nan 0.000 0.433 102 S N -1.290 114.451 115.700 0.067 0.000 2.359 102 S HA -0.282 4.189 4.470 0.001 0.000 0.224 102 S C 1.952 176.637 174.600 0.140 0.000 1.035 102 S CA 1.487 59.748 58.200 0.100 0.000 1.018 102 S CB -0.620 62.639 63.200 0.099 0.000 0.876 102 S HN 0.755 nan 8.310 nan 0.000 0.448 103 H N 0.581 119.688 119.070 0.063 0.000 2.353 103 H HA -0.061 4.495 4.556 0.001 0.000 0.300 103 H C 2.074 177.461 175.328 0.098 0.000 1.090 103 H CA 1.705 57.811 56.048 0.097 0.000 1.327 103 H CB -0.759 29.064 29.762 0.101 0.000 1.383 103 H HN 0.374 nan 8.280 nan 0.000 0.508 104 C N -0.022 119.265 119.300 -0.021 0.000 2.435 104 C HA -0.007 4.454 4.460 0.001 0.000 0.279 104 C C 2.934 177.875 174.990 -0.082 0.000 1.321 104 C CA 0.634 59.594 59.018 -0.097 0.000 1.752 104 C CB -1.099 26.656 27.740 0.025 0.000 1.959 104 C HN 0.547 nan 8.230 nan 0.000 0.500 105 L N 0.160 121.381 121.223 -0.003 0.000 2.056 105 L HA -0.140 4.200 4.340 0.001 0.000 0.207 105 L C 2.545 179.424 176.870 0.015 0.000 1.078 105 L CA 1.327 56.197 54.840 0.049 0.000 0.749 105 L CB -0.519 41.612 42.059 0.120 0.000 0.901 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 L N -1.100 120.126 121.223 0.006 0.000 2.042 106 L HA -0.223 4.118 4.340 0.001 0.000 0.210 106 L C 2.541 179.231 176.870 -0.299 0.000 1.076 106 L CA 0.994 55.823 54.840 -0.018 0.000 0.749 106 L CB -0.623 41.499 42.059 0.105 0.000 0.893 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.498 119.218 119.914 -0.330 0.000 2.343 107 V HA -0.291 3.830 4.120 0.001 0.000 0.247 107 V C 2.565 178.451 176.094 -0.347 0.000 1.051 107 V CA 2.383 64.453 62.300 -0.383 0.000 1.036 107 V CB -0.741 30.862 31.823 -0.367 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.383 114.795 114.554 -0.238 0.000 2.746 108 T HA -0.131 4.220 4.350 0.001 0.000 0.267 108 T C 1.880 176.426 174.700 -0.257 0.000 1.039 108 T CA 1.533 63.518 62.100 -0.191 0.000 1.142 108 T CB -0.291 68.523 68.868 -0.090 0.000 0.866 108 T HN 0.298 nan 8.240 nan 0.000 0.444 109 L N 0.700 121.778 121.223 -0.242 0.000 2.046 109 L HA -0.073 4.268 4.340 0.001 0.000 0.208 109 L C 3.051 179.683 176.870 -0.397 0.000 1.077 109 L CA 1.188 55.896 54.840 -0.219 0.000 0.747 109 L CB -0.671 41.383 42.059 -0.008 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.040 122.382 122.820 -0.796 0.000 1.933 110 A HA -0.154 4.167 4.320 0.001 0.000 0.218 110 A C 2.470 179.760 177.584 -0.490 0.000 1.175 110 A CA 1.691 53.133 52.037 -0.992 0.000 0.628 110 A CB -0.640 17.523 19.000 -1.396 0.000 0.814 110 A HN 0.402 nan 8.150 nan 0.000 0.444 111 A N -2.060 120.491 122.820 -0.449 0.000 2.066 111 A HA -0.085 4.236 4.320 0.001 0.000 0.218 111 A C 1.917 179.183 177.584 -0.530 0.000 1.157 111 A CA 1.371 53.142 52.037 -0.443 0.000 0.670 111 A CB -0.564 18.148 19.000 -0.480 0.000 0.804 111 A HN 0.675 nan 8.150 nan 0.000 0.453 112 H N -1.893 116.954 119.070 -0.372 0.000 2.729 112 H HA 0.344 4.901 4.556 0.001 0.000 0.263 112 H C -0.094 175.113 175.328 -0.201 0.000 0.961 112 H CA 0.358 56.199 56.048 -0.346 0.000 1.217 112 H CB 0.544 29.894 29.762 -0.687 0.000 1.447 112 H HN 0.289 nan 8.280 nan 0.000 0.496 113 L N 2.886 124.073 121.223 -0.060 0.000 2.678 113 L HA 0.196 4.537 4.340 0.001 0.000 0.250 113 L C -1.758 175.130 176.870 0.029 0.000 1.455 113 L CA -1.214 53.631 54.840 0.008 0.000 0.823 113 L CB 1.652 43.738 42.059 0.046 0.000 1.107 113 L HN -0.052 nan 8.230 nan 0.000 0.514 114 P HA -0.184 nan 4.420 nan 0.000 0.217 114 P C 1.453 178.801 177.300 0.080 0.000 1.150 114 P CA 1.284 64.406 63.100 0.036 0.000 0.832 114 P CB 0.476 32.175 31.700 -0.002 0.000 0.787 115 A N 0.099 122.953 122.820 0.057 0.000 2.015 115 A HA -0.168 4.153 4.320 0.001 0.000 0.219 115 A C 2.040 179.669 177.584 0.075 0.000 1.163 115 A CA 1.566 53.637 52.037 0.057 0.000 0.646 115 A CB -0.938 18.084 19.000 0.038 0.000 0.806 115 A HN 0.107 nan 8.150 nan 0.000 0.448 116 E N -1.336 118.923 120.200 0.097 0.000 2.230 116 E HA 0.052 4.403 4.350 0.001 0.000 0.192 116 E C 0.462 177.153 176.600 0.152 0.000 0.987 116 E CA 0.250 56.716 56.400 0.110 0.000 0.841 116 E CB -0.224 29.545 29.700 0.115 0.000 0.783 116 E HN 0.555 nan 8.360 nan 0.000 0.481 117 F N 2.459 122.419 119.950 0.016 0.000 2.733 117 F HA 0.120 4.648 4.527 0.001 0.000 0.344 117 F C 0.329 176.154 175.800 0.042 0.000 1.179 117 F CA -0.488 57.522 58.000 0.018 0.000 1.316 117 F CB -0.627 38.356 39.000 -0.027 0.000 1.577 117 F HN -0.196 nan 8.300 nan 0.000 0.591 118 T N -0.476 114.051 114.554 -0.044 0.000 2.766 118 T HA 0.180 4.530 4.350 0.001 0.000 0.295 118 T C -1.501 173.115 174.700 -0.140 0.000 1.024 118 T CA -1.389 60.678 62.100 -0.054 0.000 1.018 118 T CB 1.012 69.865 68.868 -0.024 0.000 1.002 118 T HN 0.067 nan 8.240 nan 0.000 0.532 119 P HA -0.041 nan 4.420 nan 0.000 0.215 119 P C 1.686 178.917 177.300 -0.115 0.000 1.153 119 P CA 1.558 64.603 63.100 -0.093 0.000 0.853 119 P CB -0.340 31.328 31.700 -0.055 0.000 0.788 120 A N -0.730 122.043 122.820 -0.079 0.000 1.902 120 A HA -0.143 4.178 4.320 0.001 0.000 0.217 120 A C 2.319 179.865 177.584 -0.063 0.000 1.181 120 A CA 1.764 53.763 52.037 -0.063 0.000 0.623 120 A CB -1.638 17.339 19.000 -0.038 0.000 0.818 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.561 119.306 119.914 -0.077 0.000 2.453 121 V HA -0.258 3.863 4.120 0.001 0.000 0.247 121 V C 2.366 178.405 176.094 -0.091 0.000 1.048 121 V CA 2.085 64.347 62.300 -0.062 0.000 1.049 121 V CB -1.081 30.719 31.823 -0.039 0.000 0.672 121 V HN 0.854 nan 8.190 nan 0.000 0.457 122 H N 0.499 119.304 119.070 -0.441 0.000 2.319 122 H HA -0.240 4.317 4.556 0.001 0.000 0.297 122 H C 2.250 177.476 175.328 -0.171 0.000 1.097 122 H CA 1.636 57.357 56.048 -0.545 0.000 1.285 122 H CB 0.097 29.366 29.762 -0.822 0.000 1.368 122 H HN 0.420 nan 8.280 nan 0.000 0.495 123 A N 0.084 122.863 122.820 -0.069 0.000 1.902 123 A HA -0.162 4.159 4.320 0.001 0.000 0.217 123 A C 2.609 180.207 177.584 0.024 0.000 1.181 123 A CA 1.721 53.719 52.037 -0.066 0.000 0.623 123 A CB -0.734 18.209 19.000 -0.095 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.105 115.610 115.700 0.026 0.000 2.368 124 S HA -0.095 4.376 4.470 0.001 0.000 0.225 124 S C 1.823 176.497 174.600 0.124 0.000 1.030 124 S CA 1.459 59.693 58.200 0.057 0.000 0.999 124 S CB -0.452 62.764 63.200 0.027 0.000 0.844 124 S HN 0.500 nan 8.310 nan 0.000 0.459 125 L N 1.057 122.367 121.223 0.146 0.000 2.046 125 L HA -0.159 4.182 4.340 0.001 0.000 0.208 125 L C 2.370 179.406 176.870 0.277 0.000 1.077 125 L CA 1.481 56.464 54.840 0.239 0.000 0.747 125 L CB -0.548 41.669 42.059 0.264 0.000 0.896 125 L HN 0.283 nan 8.230 nan 0.000 0.432 126 D N 0.081 120.624 120.400 0.238 0.000 2.097 126 D HA -0.201 4.440 4.640 0.001 0.000 0.195 126 D C 2.158 178.542 176.300 0.140 0.000 0.989 126 D CA 1.349 55.471 54.000 0.203 0.000 0.827 126 D CB 0.176 41.089 40.800 0.189 0.000 0.966 126 D HN 0.127 nan 8.370 nan 0.000 0.456 127 K N -0.712 119.762 120.400 0.123 0.000 2.057 127 K HA -0.133 4.188 4.320 0.001 0.000 0.207 127 K C 2.068 178.736 176.600 0.112 0.000 1.049 127 K CA 0.889 57.231 56.287 0.090 0.000 0.931 127 K CB -0.357 32.189 32.500 0.076 0.000 0.714 127 K HN 0.221 nan 8.250 nan 0.000 0.440 128 F N 2.052 122.011 119.950 0.015 0.000 2.102 128 F HA -0.161 4.367 4.527 0.001 0.000 0.298 128 F C 1.754 177.547 175.800 -0.011 0.000 1.105 128 F CA 1.379 59.376 58.000 -0.005 0.000 1.239 128 F CB -0.267 38.729 39.000 -0.005 0.000 0.991 128 F HN -0.131 nan 8.300 nan 0.000 0.474 129 L N -0.155 121.038 121.223 -0.051 0.000 2.141 129 L HA -0.107 4.234 4.340 0.001 0.000 0.209 129 L C 2.748 179.528 176.870 -0.150 0.000 1.094 129 L CA 0.923 55.655 54.840 -0.180 0.000 0.763 129 L CB -1.152 40.928 42.059 0.035 0.000 0.908 129 L HN 0.253 nan 8.230 nan 0.000 0.437 130 A N -0.593 122.187 122.820 -0.066 0.000 1.930 130 A HA -0.166 4.155 4.320 0.001 0.000 0.217 130 A C 2.519 180.029 177.584 -0.123 0.000 1.175 130 A CA 1.952 53.952 52.037 -0.062 0.000 0.627 130 A CB -0.479 18.512 19.000 -0.016 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 S N -0.444 115.165 115.700 -0.153 0.000 2.368 131 S HA -0.111 4.360 4.470 0.001 0.000 0.224 131 S C 1.895 176.338 174.600 -0.261 0.000 1.029 131 S CA 1.302 59.397 58.200 -0.175 0.000 0.988 131 S CB -0.416 62.702 63.200 -0.137 0.000 0.838 131 S HN 0.342 nan 8.310 nan 0.000 0.462 132 V N 1.756 121.427 119.914 -0.404 0.000 2.287 132 V HA -0.187 3.933 4.120 0.001 0.000 0.248 132 V C 2.426 178.317 176.094 -0.338 0.000 1.053 132 V CA 1.990 64.044 62.300 -0.409 0.000 1.027 132 V CB -0.903 30.598 31.823 -0.536 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.583 114.943 115.700 -0.289 0.000 2.382 133 S HA -0.197 4.273 4.470 0.001 0.000 0.228 133 S C 2.068 176.431 174.600 -0.396 0.000 1.027 133 S CA 1.856 59.849 58.200 -0.345 0.000 0.991 133 S CB -0.412 62.709 63.200 -0.130 0.000 0.823 133 S HN 0.690 nan 8.310 nan 0.000 0.469 134 T N 2.140 116.542 114.554 -0.252 0.000 2.720 134 T HA -0.072 4.279 4.350 0.001 0.000 0.268 134 T C 1.936 176.491 174.700 -0.242 0.000 1.037 134 T CA 1.298 63.276 62.100 -0.203 0.000 1.144 134 T CB -0.422 68.367 68.868 -0.132 0.000 0.864 134 T HN 0.194 nan 8.240 nan 0.000 0.444 135 V N 1.469 121.230 119.914 -0.254 0.000 2.343 135 V HA -0.077 4.044 4.120 0.001 0.000 0.247 135 V C 2.393 178.291 176.094 -0.327 0.000 1.051 135 V CA 1.400 63.554 62.300 -0.242 0.000 1.036 135 V CB -0.617 31.083 31.823 -0.206 0.000 0.654 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N 0.659 121.604 121.223 -0.464 0.000 2.465 136 L HA -0.060 4.281 4.340 0.001 0.000 0.224 136 L C 1.975 178.420 176.870 -0.707 0.000 1.145 136 L CA 1.581 56.063 54.840 -0.597 0.000 0.834 136 L CB -0.628 40.948 42.059 -0.806 0.000 0.944 136 L HN 0.578 nan 8.230 nan 0.000 0.451 137 T N -5.603 108.580 114.554 -0.618 0.000 3.174 137 T HA 0.066 4.417 4.350 0.001 0.000 0.269 137 T C 1.423 175.932 174.700 -0.318 0.000 1.017 137 T CA 0.306 62.129 62.100 -0.461 0.000 0.899 137 T CB 0.215 68.980 68.868 -0.173 0.000 1.077 137 T HN 0.245 nan 8.240 nan 0.000 0.552 138 S N 0.808 116.322 115.700 -0.311 0.000 2.558 138 S HA 0.184 4.655 4.470 0.001 0.000 0.217 138 S C 1.371 175.877 174.600 -0.158 0.000 0.975 138 S CA -0.409 57.686 58.200 -0.174 0.000 0.912 138 S CB -0.146 62.966 63.200 -0.148 0.000 0.776 138 S HN 0.214 nan 8.310 nan 0.000 0.526 139 K N 1.157 121.379 120.400 -0.297 0.000 2.440 139 K HA 0.279 4.600 4.320 0.001 0.000 0.206 139 K C -0.820 175.731 176.600 -0.082 0.000 1.025 139 K CA -0.335 55.848 56.287 -0.174 0.000 1.135 139 K CB -0.257 32.051 32.500 -0.319 0.000 0.856 139 K HN 0.498 nan 8.250 nan 0.000 0.502 140 Y N 2.172 122.507 120.300 0.060 0.000 2.480 140 Y HA -0.014 4.537 4.550 0.002 0.000 0.338 140 Y C 1.167 177.131 175.900 0.106 0.000 1.220 140 Y CA 0.137 58.301 58.100 0.106 0.000 1.430 140 Y CB 0.505 39.005 38.460 0.066 0.000 1.311 140 Y HN 0.107 nan 8.280 nan 0.000 0.575 141 R N 0.000 120.668 120.500 0.279 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.182 56.100 0.137 0.000 0.921 141 R CB 0.000 30.332 30.300 0.054 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535