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 1lfy_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 0.016 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 2.600 123.836 121.223 0.022 0.000 2.492 2 L HA -0.073 4.267 4.340 -0.000 0.000 0.668 2 L C 0.178 177.061 176.870 0.021 0.000 1.022 2 L CA 0.297 55.157 54.840 0.033 0.000 1.371 2 L CB -0.957 41.135 42.059 0.054 0.000 2.041 2 L HN 0.869 nan 8.230 nan 0.000 0.953 3 S N 2.975 118.684 115.700 0.015 0.000 2.579 3 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 3 S C -0.700 173.905 174.600 0.008 0.000 1.345 3 S CA -0.550 57.655 58.200 0.009 0.000 1.031 3 S CB 1.209 64.412 63.200 0.005 0.000 0.892 3 S HN 0.573 nan 8.310 nan 0.000 0.529 4 P HA -0.128 nan 4.420 nan 0.000 0.222 4 P C 1.168 178.469 177.300 0.002 0.000 1.142 4 P CA 1.539 64.640 63.100 0.003 0.000 0.788 4 P CB -0.260 31.441 31.700 0.002 0.000 0.767 5 A N -0.100 122.722 122.820 0.003 0.000 1.970 5 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 5 A C 2.041 179.628 177.584 0.004 0.000 1.170 5 A CA 1.445 53.483 52.037 0.002 0.000 0.645 5 A CB -0.799 18.202 19.000 0.002 0.000 0.816 5 A HN 0.042 nan 8.150 nan 0.000 0.447 6 D N 0.395 120.800 120.400 0.008 0.000 2.110 6 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 6 D C 1.990 178.290 176.300 -0.000 0.000 0.975 6 D CA 1.654 55.663 54.000 0.015 0.000 0.839 6 D CB -0.292 40.527 40.800 0.031 0.000 0.996 6 D HN 0.673 nan 8.370 nan 0.000 0.464 7 K N 0.062 120.458 120.400 -0.007 0.000 2.281 7 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 7 K C 1.848 178.422 176.600 -0.044 0.000 1.046 7 K CA 1.121 57.385 56.287 -0.038 0.000 0.938 7 K CB -0.352 32.135 32.500 -0.023 0.000 0.737 7 K HN -0.077 nan 8.250 nan 0.000 0.458 8 T N 1.193 115.736 114.554 -0.019 0.000 2.851 8 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 8 T C 1.392 176.090 174.700 -0.004 0.000 1.043 8 T CA 1.295 63.389 62.100 -0.011 0.000 1.140 8 T CB -0.271 68.596 68.868 -0.002 0.000 0.872 8 T HN 0.388 nan 8.240 nan 0.000 0.446 9 N N 0.622 119.323 118.700 0.001 0.000 2.022 9 N HA -0.109 4.631 4.740 -0.000 0.000 0.194 9 N C 1.905 177.427 175.510 0.019 0.000 1.057 9 N CA 1.449 54.510 53.050 0.017 0.000 0.849 9 N CB -0.479 38.020 38.487 0.020 0.000 1.044 9 N HN 0.022 nan 8.380 nan 0.000 0.424 10 V N 1.524 121.428 119.914 -0.018 0.000 2.236 10 V HA -0.369 3.751 4.120 -0.000 0.000 0.255 10 V C 1.984 178.045 176.094 -0.055 0.000 1.068 10 V CA 1.874 64.120 62.300 -0.090 0.000 1.044 10 V CB -0.612 31.023 31.823 -0.314 0.000 0.653 10 V HN 0.363 nan 8.190 nan 0.000 0.448 11 K N -0.128 120.227 120.400 -0.075 0.000 2.211 11 K HA -0.107 4.212 4.320 -0.000 0.000 0.204 11 K C 2.151 178.783 176.600 0.053 0.000 1.047 11 K CA 1.425 57.698 56.287 -0.023 0.000 0.935 11 K CB -0.320 32.157 32.500 -0.039 0.000 0.728 11 K HN 0.563 nan 8.250 nan 0.000 0.452 12 A N 0.898 123.748 122.820 0.050 0.000 1.984 12 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 12 A C 2.230 179.868 177.584 0.091 0.000 1.173 12 A CA 1.030 53.103 52.037 0.060 0.000 0.673 12 A CB -0.200 18.825 19.000 0.041 0.000 0.830 12 A HN 0.259 nan 8.150 nan 0.000 0.453 13 A N -1.714 121.178 122.820 0.121 0.000 2.014 13 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 13 A C 2.005 179.708 177.584 0.198 0.000 1.163 13 A CA 0.997 53.129 52.037 0.158 0.000 0.652 13 A CB -0.614 18.502 19.000 0.194 0.000 0.808 13 A HN 0.809 nan 8.150 nan 0.000 0.449 14 W N 0.571 121.873 121.300 0.004 0.000 2.494 14 W HA -0.020 4.640 4.660 -0.000 0.000 0.286 14 W C 1.995 178.516 176.519 0.004 0.000 1.218 14 W CA 1.057 58.404 57.345 0.003 0.000 1.313 14 W CB -0.217 29.208 29.460 -0.058 0.000 1.105 14 W HN 0.403 nan 8.180 nan 0.000 0.561 15 G N 1.093 109.984 108.800 0.151 0.000 2.442 15 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 15 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 15 G C 1.565 176.452 174.900 -0.022 0.000 1.141 15 G CA 0.678 45.810 45.100 0.054 0.000 0.763 15 G HN 0.032 nan 8.290 nan 0.000 0.554 16 K N 0.289 120.688 120.400 -0.002 0.000 2.209 16 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 16 K C 2.513 179.087 176.600 -0.043 0.000 1.048 16 K CA 0.422 56.706 56.287 -0.004 0.000 0.940 16 K CB -0.434 32.085 32.500 0.032 0.000 0.729 16 K HN 0.301 nan 8.250 nan 0.000 0.451 17 V N 0.587 120.405 119.914 -0.159 0.000 2.515 17 V HA -0.145 3.974 4.120 -0.000 0.000 0.250 17 V C 1.668 177.577 176.094 -0.308 0.000 1.058 17 V CA 1.353 63.478 62.300 -0.291 0.000 1.064 17 V CB -1.063 30.317 31.823 -0.738 0.000 0.675 17 V HN 0.574 nan 8.190 nan 0.000 0.461 18 G N 0.369 109.003 108.800 -0.276 0.000 2.602 18 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.317 18 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.317 18 G C 1.137 175.844 174.900 -0.321 0.000 1.327 18 G CA 0.703 45.660 45.100 -0.238 0.000 0.971 18 G HN 1.028 nan 8.290 nan 0.000 0.540 19 A N -1.664 120.938 122.820 -0.363 0.000 2.131 19 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 19 A C 1.874 179.165 177.584 -0.488 0.000 1.158 19 A CA 2.166 53.972 52.037 -0.385 0.000 0.665 19 A CB -0.604 18.171 19.000 -0.376 0.000 0.795 19 A HN 0.740 nan 8.150 nan 0.000 0.460 20 H N -0.463 118.321 119.070 -0.476 0.000 2.546 20 H HA 0.103 4.658 4.556 -0.000 0.000 0.277 20 H C 2.402 177.185 175.328 -0.908 0.000 1.004 20 H CA 0.757 56.334 56.048 -0.785 0.000 1.231 20 H CB -0.436 28.619 29.762 -1.180 0.000 1.382 20 H HN 0.566 nan 8.280 nan 0.000 0.580 21 A N 1.175 123.664 122.820 -0.552 0.000 1.881 21 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 21 A C 2.854 180.313 177.584 -0.207 0.000 1.215 21 A CA 2.160 53.943 52.037 -0.423 0.000 0.648 21 A CB -1.346 17.497 19.000 -0.262 0.000 0.832 21 A HN 0.482 nan 8.150 nan 0.000 0.455 22 G N -1.268 107.444 108.800 -0.147 0.000 2.470 22 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 22 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 22 G C 1.390 176.265 174.900 -0.042 0.000 1.121 22 G CA 0.984 46.051 45.100 -0.055 0.000 0.766 22 G HN 0.713 nan 8.290 nan 0.000 0.553 23 E N -0.596 119.536 120.200 -0.113 0.000 2.112 23 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 23 E C 1.945 178.632 176.600 0.145 0.000 0.979 23 E CA 0.403 56.791 56.400 -0.019 0.000 0.814 23 E CB -0.172 29.488 29.700 -0.067 0.000 0.762 23 E HN 0.693 nan 8.360 nan 0.000 0.460 24 Y N 0.058 120.313 120.300 -0.074 0.000 2.373 24 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 24 Y C 2.533 178.439 175.900 0.010 0.000 1.129 24 Y CA 0.081 58.148 58.100 -0.054 0.000 1.226 24 Y CB 0.024 38.406 38.460 -0.129 0.000 1.000 24 Y HN 0.149 nan 8.280 nan 0.000 0.549 25 G N -0.162 108.742 108.800 0.173 0.000 2.448 25 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 25 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 25 G C 1.687 176.649 174.900 0.103 0.000 1.135 25 G CA 0.789 45.971 45.100 0.136 0.000 0.784 25 G HN 0.412 nan 8.290 nan 0.000 0.543 26 A N 0.197 123.080 122.820 0.104 0.000 2.081 26 A HA 0.247 4.566 4.320 -0.000 0.000 0.214 26 A C 1.995 179.638 177.584 0.099 0.000 1.158 26 A CA 1.442 53.538 52.037 0.099 0.000 0.724 26 A CB -0.116 18.930 19.000 0.078 0.000 0.826 26 A HN 0.418 nan 8.150 nan 0.000 0.463 27 E N 0.188 120.456 120.200 0.113 0.000 2.112 27 E HA -0.017 4.332 4.350 -0.000 0.000 0.190 27 E C 2.086 178.710 176.600 0.041 0.000 0.979 27 E CA 0.794 57.252 56.400 0.097 0.000 0.814 27 E CB -0.183 29.599 29.700 0.136 0.000 0.762 27 E HN 0.497 nan 8.360 nan 0.000 0.460 28 A N 1.406 124.247 122.820 0.035 0.000 1.865 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 28 A C 2.189 179.722 177.584 -0.085 0.000 1.191 28 A CA 1.373 53.400 52.037 -0.017 0.000 0.623 28 A CB -0.873 18.138 19.000 0.019 0.000 0.826 28 A HN 0.302 nan 8.150 nan 0.000 0.444 29 L N -0.842 120.324 121.223 -0.095 0.000 1.971 29 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 29 L C 2.718 179.433 176.870 -0.258 0.000 1.072 29 L CA 2.198 56.864 54.840 -0.289 0.000 0.758 29 L CB -0.692 41.343 42.059 -0.040 0.000 0.889 29 L HN 0.620 nan 8.230 nan 0.000 0.433 30 E N 0.127 120.363 120.200 0.060 0.000 2.147 30 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 30 E C 2.336 178.974 176.600 0.063 0.000 1.005 30 E CA 1.420 57.926 56.400 0.176 0.000 0.810 30 E CB 0.063 29.859 29.700 0.161 0.000 0.736 30 E HN 0.361 nan 8.360 nan 0.000 0.460 31 R N -0.103 120.377 120.500 -0.033 0.000 2.073 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 31 R C 2.606 178.841 176.300 -0.108 0.000 1.134 31 R CA 1.720 57.774 56.100 -0.076 0.000 0.952 31 R CB -0.384 29.857 30.300 -0.098 0.000 0.850 31 R HN 0.351 nan 8.270 nan 0.000 0.433 32 M N 0.231 119.739 119.600 -0.154 0.000 2.086 32 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 32 M C 1.383 177.652 176.300 -0.052 0.000 1.067 32 M CA 1.828 57.073 55.300 -0.092 0.000 1.116 32 M CB -0.072 32.358 32.600 -0.284 0.000 1.348 32 M HN -0.003 nan 8.290 nan 0.000 0.407 33 F N 0.526 120.498 119.950 0.038 0.000 2.171 33 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 33 F C 1.961 177.764 175.800 0.006 0.000 1.090 33 F CA 1.110 59.130 58.000 0.033 0.000 1.293 33 F CB -1.115 37.886 39.000 0.002 0.000 1.013 33 F HN 0.150 nan 8.300 nan 0.000 0.486 34 L N -1.049 120.256 121.223 0.136 0.000 2.095 34 L HA -0.099 4.240 4.340 -0.000 0.000 0.204 34 L C 2.438 179.260 176.870 -0.081 0.000 1.080 34 L CA 1.371 56.230 54.840 0.031 0.000 0.759 34 L CB -1.104 40.956 42.059 0.000 0.000 0.914 34 L HN -0.034 nan 8.230 nan 0.000 0.439 35 S N -1.149 114.417 115.700 -0.224 0.000 2.335 35 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 35 S C 0.470 174.698 174.600 -0.620 0.000 1.032 35 S CA 0.801 58.674 58.200 -0.545 0.000 0.985 35 S CB -0.215 62.444 63.200 -0.902 0.000 0.896 35 S HN 0.201 nan 8.310 nan 0.000 0.445 36 F N 1.560 121.552 119.950 0.069 0.000 2.300 36 F HA 0.380 4.907 4.527 -0.000 0.000 0.364 36 F C -2.053 173.824 175.800 0.128 0.000 1.090 36 F CA -2.337 55.714 58.000 0.085 0.000 1.200 36 F CB 0.942 39.984 39.000 0.070 0.000 1.493 36 F HN 0.075 nan 8.300 nan 0.000 0.518 37 P HA -0.216 nan 4.420 nan 0.000 0.216 37 P C 1.939 179.376 177.300 0.228 0.000 1.153 37 P CA 1.552 64.770 63.100 0.197 0.000 0.858 37 P CB 0.107 31.881 31.700 0.124 0.000 0.789 38 T N -1.355 113.330 114.554 0.218 0.000 3.026 38 T HA -0.127 4.222 4.350 -0.000 0.000 0.271 38 T C 1.331 176.195 174.700 0.273 0.000 1.149 38 T CA 1.882 64.101 62.100 0.197 0.000 1.088 38 T CB -0.997 67.970 68.868 0.165 0.000 0.857 38 T HN 0.299 nan 8.240 nan 0.000 0.551 39 T N -1.994 112.778 114.554 0.364 0.000 3.057 39 T HA 0.205 4.555 4.350 -0.000 0.000 0.254 39 T C 1.719 176.816 174.700 0.661 0.000 1.094 39 T CA 0.074 62.485 62.100 0.518 0.000 1.088 39 T CB -0.088 69.030 68.868 0.416 0.000 0.934 39 T HN 0.385 nan 8.240 nan 0.000 0.497 40 K N 0.874 121.552 120.400 0.462 0.000 2.362 40 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 40 K C 2.156 178.895 176.600 0.231 0.000 1.046 40 K CA 0.952 57.423 56.287 0.307 0.000 0.952 40 K CB -0.300 32.279 32.500 0.132 0.000 0.753 40 K HN 0.235 nan 8.250 nan 0.000 0.466 41 T N -0.013 114.638 114.554 0.160 0.000 3.051 41 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 41 T C 0.920 175.513 174.700 -0.179 0.000 1.127 41 T CA 0.953 63.029 62.100 -0.039 0.000 1.107 41 T CB -0.085 68.698 68.868 -0.142 0.000 0.898 41 T HN 0.229 nan 8.240 nan 0.000 0.517 42 Y N -0.749 119.555 120.300 0.006 0.000 2.476 42 Y HA 0.311 4.861 4.550 -0.000 0.000 0.283 42 Y C 0.355 175.889 175.900 -0.610 0.000 1.109 42 Y CA 0.006 57.923 58.100 -0.305 0.000 1.246 42 Y CB 0.366 38.571 38.460 -0.426 0.000 1.068 42 Y HN 0.165 nan 8.280 nan 0.000 0.552 43 F N 0.257 120.196 119.950 -0.018 0.000 2.434 43 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 43 F C -2.142 173.561 175.800 -0.161 0.000 1.222 43 F CA -2.678 55.135 58.000 -0.311 0.000 1.207 43 F CB 0.501 39.165 39.000 -0.559 0.000 1.466 43 F HN -0.070 nan 8.300 nan 0.000 0.545 44 P HA -0.109 nan 4.420 nan 0.000 0.220 44 P C 1.570 178.988 177.300 0.197 0.000 1.154 44 P CA 1.182 64.359 63.100 0.128 0.000 0.830 44 P CB -0.041 31.714 31.700 0.091 0.000 0.803 45 H N -1.734 117.394 119.070 0.097 0.000 2.559 45 H HA 0.100 4.656 4.556 -0.000 0.000 0.273 45 H C 0.201 175.764 175.328 0.392 0.000 1.000 45 H CA -0.080 56.084 56.048 0.193 0.000 1.195 45 H CB -1.338 28.530 29.762 0.177 0.000 1.368 45 H HN 0.170 nan 8.280 nan 0.000 0.592 46 F N 1.496 121.292 119.950 -0.256 0.000 2.399 46 F HA 0.134 4.661 4.527 -0.000 0.000 0.334 46 F C 0.430 176.149 175.800 -0.135 0.000 1.097 46 F CA -1.250 56.616 58.000 -0.224 0.000 1.076 46 F CB 1.382 40.226 39.000 -0.259 0.000 1.162 46 F HN -0.003 nan 8.300 nan 0.000 0.495 47 D N 3.844 124.235 120.400 -0.015 0.000 2.563 47 D HA 0.144 4.784 4.640 -0.000 0.000 0.222 47 D C 0.331 176.598 176.300 -0.054 0.000 1.145 47 D CA -0.252 53.729 54.000 -0.033 0.000 1.001 47 D CB 0.152 40.921 40.800 -0.052 0.000 1.049 47 D HN 0.215 nan 8.370 nan 0.000 0.515 48 L N 2.070 123.249 121.223 -0.074 0.000 3.327 48 L HA 0.017 4.357 4.340 -0.000 0.000 0.271 48 L C 0.882 177.728 176.870 -0.040 0.000 1.182 48 L CA 0.332 55.093 54.840 -0.131 0.000 0.964 48 L CB -2.150 39.727 42.059 -0.303 0.000 1.300 48 L HN 0.300 nan 8.230 nan 0.000 0.416 49 S N -3.437 112.256 115.700 -0.013 0.000 2.669 49 S HA 0.134 4.604 4.470 -0.000 0.000 0.270 49 S C 1.409 176.048 174.600 0.066 0.000 1.225 49 S CA -0.383 57.837 58.200 0.032 0.000 0.991 49 S CB 0.829 64.043 63.200 0.023 0.000 0.987 49 S HN 0.423 nan 8.310 nan 0.000 0.552 50 H N 1.726 120.798 119.070 0.003 0.000 2.321 50 H HA -0.077 4.479 4.556 -0.000 0.000 0.295 50 H C 1.912 177.246 175.328 0.011 0.000 1.102 50 H CA 2.386 58.441 56.048 0.012 0.000 1.266 50 H CB -0.833 28.933 29.762 0.008 0.000 1.363 50 H HN 0.761 nan 8.280 nan 0.000 0.492 51 G N -0.932 107.755 108.800 -0.188 0.000 3.042 51 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.212 51 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.212 51 G C 0.240 175.057 174.900 -0.138 0.000 1.166 51 G CA 0.352 45.310 45.100 -0.235 0.000 0.767 51 G HN 0.493 nan 8.290 nan 0.000 0.546 52 S N 0.871 116.512 115.700 -0.098 0.000 3.631 52 S HA 0.102 4.572 4.470 -0.000 0.000 0.431 52 S C 1.908 176.445 174.600 -0.104 0.000 1.132 52 S CA 0.430 58.574 58.200 -0.094 0.000 1.188 52 S CB 0.115 63.263 63.200 -0.088 0.000 0.805 52 S HN 0.589 nan 8.310 nan 0.000 0.526 53 A N 5.071 127.828 122.820 -0.105 0.000 2.070 53 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 53 A C 2.074 179.580 177.584 -0.131 0.000 1.159 53 A CA 1.617 53.597 52.037 -0.095 0.000 0.656 53 A CB -0.362 18.590 19.000 -0.079 0.000 0.800 53 A HN 0.938 nan 8.150 nan 0.000 0.453 54 Q N -0.574 119.089 119.800 -0.228 0.000 2.016 54 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 54 Q C 2.025 177.844 176.000 -0.302 0.000 0.978 54 Q CA 1.633 57.180 55.803 -0.426 0.000 0.833 54 Q CB -0.391 27.863 28.738 -0.807 0.000 0.895 54 Q HN 0.457 nan 8.270 nan 0.000 0.427 55 V N 1.107 120.915 119.914 -0.177 0.000 2.594 55 V HA -0.230 3.889 4.120 -0.000 0.000 0.253 55 V C 1.883 178.027 176.094 0.085 0.000 1.069 55 V CA 1.540 63.873 62.300 0.056 0.000 1.082 55 V CB -0.382 31.491 31.823 0.083 0.000 0.680 55 V HN 0.189 nan 8.190 nan 0.000 0.469 56 K N 1.101 121.506 120.400 0.008 0.000 2.025 56 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 56 K C 2.215 178.840 176.600 0.041 0.000 1.049 56 K CA 1.426 57.723 56.287 0.015 0.000 0.933 56 K CB -1.268 31.218 32.500 -0.023 0.000 0.714 56 K HN 0.432 nan 8.250 nan 0.000 0.438 57 G N -0.707 108.111 108.800 0.029 0.000 2.422 57 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 57 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 57 G C 1.494 176.482 174.900 0.147 0.000 1.146 57 G CA 1.178 46.314 45.100 0.061 0.000 0.769 57 G HN 0.426 nan 8.290 nan 0.000 0.547 58 H N 0.496 119.632 119.070 0.109 0.000 2.502 58 H HA 0.131 4.687 4.556 -0.000 0.000 0.283 58 H C 2.537 177.972 175.328 0.179 0.000 1.015 58 H CA 1.188 57.367 56.048 0.217 0.000 1.298 58 H CB -0.233 29.773 29.762 0.406 0.000 1.411 58 H HN 0.223 nan 8.280 nan 0.000 0.556 59 G N 0.162 109.045 108.800 0.138 0.000 2.403 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 59 G C 1.530 176.456 174.900 0.043 0.000 1.154 59 G CA 0.422 45.567 45.100 0.075 0.000 0.784 59 G HN 0.361 nan 8.290 nan 0.000 0.538 60 K N 0.395 120.822 120.400 0.045 0.000 2.031 60 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 60 K C 2.500 179.123 176.600 0.039 0.000 1.049 60 K CA 0.914 57.224 56.287 0.038 0.000 0.939 60 K CB -0.115 32.404 32.500 0.033 0.000 0.717 60 K HN 0.141 nan 8.250 nan 0.000 0.438 61 K N 0.740 121.156 120.400 0.025 0.000 2.009 61 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 61 K C 2.118 178.707 176.600 -0.018 0.000 1.049 61 K CA 1.437 57.733 56.287 0.015 0.000 0.929 61 K CB -0.234 32.286 32.500 0.034 0.000 0.714 61 K HN -0.069 nan 8.250 nan 0.000 0.440 62 V N 1.333 121.179 119.914 -0.114 0.000 2.407 62 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 62 V C 2.323 178.464 176.094 0.077 0.000 1.055 62 V CA 1.950 64.221 62.300 -0.047 0.000 1.049 62 V CB -0.695 31.075 31.823 -0.088 0.000 0.662 62 V HN 0.389 nan 8.190 nan 0.000 0.455 63 A N 0.114 123.002 122.820 0.114 0.000 1.859 63 A HA -0.305 4.014 4.320 -0.000 0.000 0.217 63 A C 2.044 179.772 177.584 0.240 0.000 1.198 63 A CA 2.225 54.402 52.037 0.233 0.000 0.629 63 A CB -0.857 18.244 19.000 0.168 0.000 0.830 63 A HN 0.531 nan 8.150 nan 0.000 0.446 64 D N -0.088 120.401 120.400 0.148 0.000 2.190 64 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 64 D C 2.158 178.514 176.300 0.093 0.000 0.992 64 D CA 1.470 55.543 54.000 0.121 0.000 0.854 64 D CB -0.396 40.453 40.800 0.081 0.000 0.936 64 D HN 0.463 nan 8.370 nan 0.000 0.462 65 A N 0.489 123.358 122.820 0.082 0.000 1.933 65 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 65 A C 2.393 179.999 177.584 0.037 0.000 1.175 65 A CA 0.844 52.918 52.037 0.061 0.000 0.628 65 A CB -0.569 18.469 19.000 0.063 0.000 0.814 65 A HN 0.205 nan 8.150 nan 0.000 0.444 66 L N -1.353 119.892 121.223 0.036 0.000 2.095 66 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 66 L C 2.784 179.548 176.870 -0.175 0.000 1.080 66 L CA 1.517 56.333 54.840 -0.039 0.000 0.759 66 L CB -0.844 41.166 42.059 -0.082 0.000 0.914 66 L HN 0.306 nan 8.230 nan 0.000 0.439 67 T N -0.204 114.278 114.554 -0.120 0.000 2.665 67 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 67 T C 1.804 176.441 174.700 -0.105 0.000 1.035 67 T CA 1.787 63.816 62.100 -0.118 0.000 1.151 67 T CB -0.378 68.590 68.868 0.166 0.000 0.862 67 T HN 0.290 nan 8.240 nan 0.000 0.438 68 N N 1.468 120.152 118.700 -0.027 0.000 2.094 68 N HA -0.128 4.611 4.740 -0.000 0.000 0.191 68 N C 1.933 177.449 175.510 0.010 0.000 1.023 68 N CA 1.799 54.844 53.050 -0.008 0.000 0.857 68 N CB -0.402 38.112 38.487 0.046 0.000 1.013 68 N HN 0.440 nan 8.380 nan 0.000 0.426 69 A N 0.193 123.028 122.820 0.023 0.000 1.929 69 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 69 A C 2.580 180.206 177.584 0.071 0.000 1.176 69 A CA 1.253 53.351 52.037 0.101 0.000 0.628 69 A CB -0.557 18.542 19.000 0.165 0.000 0.816 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 V N -0.178 119.646 119.914 -0.151 0.000 2.270 70 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 70 V C 2.272 178.257 176.094 -0.181 0.000 1.043 70 V CA 1.567 63.657 62.300 -0.349 0.000 1.014 70 V CB -1.028 30.429 31.823 -0.610 0.000 0.645 70 V HN 0.536 nan 8.190 nan 0.000 0.447 71 A N -1.061 121.654 122.820 -0.174 0.000 3.033 71 A HA 0.256 4.576 4.320 -0.000 0.000 0.250 71 A C 0.480 177.912 177.584 -0.254 0.000 1.633 71 A CA 0.286 52.204 52.037 -0.198 0.000 1.290 71 A CB -1.047 17.807 19.000 -0.244 0.000 1.048 71 A HN 0.844 nan 8.150 nan 0.000 0.648 72 H N -1.963 117.088 119.070 -0.031 0.000 4.824 72 H HA -0.070 4.485 4.556 -0.000 0.000 0.420 72 H C 0.803 176.130 175.328 -0.001 0.000 1.215 72 H CA 0.166 56.206 56.048 -0.013 0.000 1.287 72 H CB -0.410 29.347 29.762 -0.008 0.000 3.977 72 H HN 0.263 nan 8.280 nan 0.000 0.643 73 V N 0.295 120.274 119.914 0.108 0.000 2.307 73 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 73 V C 1.328 177.460 176.094 0.063 0.000 1.045 73 V CA 2.387 64.739 62.300 0.087 0.000 1.024 73 V CB 0.013 31.861 31.823 0.041 0.000 0.651 73 V HN 0.383 nan 8.190 nan 0.000 0.449 74 D N 0.630 121.058 120.400 0.047 0.000 2.387 74 D HA 0.048 4.688 4.640 -0.000 0.000 0.257 74 D C 0.186 176.491 176.300 0.008 0.000 1.198 74 D CA 1.061 55.076 54.000 0.025 0.000 0.945 74 D CB -0.282 40.531 40.800 0.021 0.000 0.907 74 D HN 0.644 nan 8.370 nan 0.000 0.518 75 D N -1.051 119.355 120.400 0.009 0.000 4.239 75 D HA 0.016 4.656 4.640 -0.000 0.000 0.242 75 D C 1.096 177.382 176.300 -0.023 0.000 1.453 75 D CA -0.133 53.851 54.000 -0.025 0.000 0.841 75 D CB -0.515 40.244 40.800 -0.068 0.000 1.362 75 D HN -0.110 nan 8.370 nan 0.000 0.855 76 M N 0.320 119.919 119.600 -0.001 0.000 2.132 76 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 76 M C -0.744 175.533 176.300 -0.038 0.000 1.065 76 M CA 1.496 56.793 55.300 -0.004 0.000 1.122 76 M CB -0.938 31.657 32.600 -0.009 0.000 1.365 76 M HN 0.194 nan 8.290 nan 0.000 0.411 77 P HA -0.213 nan 4.420 nan 0.000 0.216 77 P C 0.748 178.013 177.300 -0.059 0.000 1.153 77 P CA 1.934 64.997 63.100 -0.062 0.000 0.858 77 P CB -0.371 31.295 31.700 -0.057 0.000 0.789 78 N N 0.181 118.845 118.700 -0.059 0.000 2.142 78 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 78 N C 1.872 177.347 175.510 -0.058 0.000 1.023 78 N CA 1.578 54.590 53.050 -0.063 0.000 0.852 78 N CB -0.779 37.661 38.487 -0.079 0.000 0.998 78 N HN 0.004 nan 8.380 nan 0.000 0.424 79 A N 0.695 123.482 122.820 -0.056 0.000 1.845 79 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 79 A C 1.966 179.550 177.584 -0.001 0.000 1.195 79 A CA 1.214 53.240 52.037 -0.018 0.000 0.616 79 A CB -0.887 18.132 19.000 0.032 0.000 0.832 79 A HN 0.356 nan 8.150 nan 0.000 0.443 80 L N 1.316 122.530 121.223 -0.014 0.000 2.627 80 L HA -0.029 4.311 4.340 -0.000 0.000 0.233 80 L C 2.497 179.345 176.870 -0.038 0.000 1.144 80 L CA 0.624 55.452 54.840 -0.019 0.000 0.892 80 L CB -0.675 41.358 42.059 -0.044 0.000 1.039 80 L HN 0.616 nan 8.230 nan 0.000 0.442 81 S N 1.339 117.012 115.700 -0.044 0.000 2.393 81 S HA -0.371 4.099 4.470 -0.000 0.000 0.235 81 S C 2.224 176.791 174.600 -0.055 0.000 1.061 81 S CA 1.438 59.604 58.200 -0.058 0.000 1.129 81 S CB -0.592 62.580 63.200 -0.047 0.000 1.011 81 S HN 0.434 nan 8.310 nan 0.000 0.436 82 A N 2.577 125.381 122.820 -0.027 0.000 1.852 82 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 82 A C 2.463 180.045 177.584 -0.005 0.000 1.215 82 A CA 1.927 53.957 52.037 -0.012 0.000 0.641 82 A CB -1.329 17.677 19.000 0.011 0.000 0.838 82 A HN 0.574 nan 8.150 nan 0.000 0.450 83 L N -0.274 120.968 121.223 0.032 0.000 2.103 83 L HA -0.281 4.058 4.340 -0.000 0.000 0.215 83 L C 2.906 179.832 176.870 0.093 0.000 1.080 83 L CA 1.625 56.529 54.840 0.108 0.000 0.764 83 L CB -0.538 41.599 42.059 0.131 0.000 0.890 83 L HN 0.436 nan 8.230 nan 0.000 0.435 84 S N -0.369 115.308 115.700 -0.037 0.000 2.351 84 S HA -0.218 4.252 4.470 -0.000 0.000 0.220 84 S C 1.538 176.024 174.600 -0.190 0.000 1.035 84 S CA 1.599 59.715 58.200 -0.141 0.000 1.031 84 S CB -0.340 62.741 63.200 -0.198 0.000 0.928 84 S HN 0.486 nan 8.310 nan 0.000 0.433 85 D N 1.498 121.765 120.400 -0.221 0.000 2.127 85 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 85 D C 2.002 178.242 176.300 -0.100 0.000 1.000 85 D CA 0.905 54.726 54.000 -0.299 0.000 0.839 85 D CB -0.557 40.147 40.800 -0.160 0.000 0.955 85 D HN 0.186 nan 8.370 nan 0.000 0.446 86 L N 0.846 122.046 121.223 -0.038 0.000 2.137 86 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 86 L C 1.791 178.604 176.870 -0.095 0.000 1.085 86 L CA 2.086 56.899 54.840 -0.046 0.000 0.760 86 L CB -0.752 41.273 42.059 -0.057 0.000 0.893 86 L HN 0.125 nan 8.230 nan 0.000 0.434 87 H N -1.330 117.743 119.070 0.005 0.000 2.439 87 H HA 0.205 4.761 4.556 -0.000 0.000 0.299 87 H C 2.121 177.456 175.328 0.011 0.000 1.033 87 H CA 1.032 57.113 56.048 0.055 0.000 1.348 87 H CB 0.168 30.017 29.762 0.145 0.000 1.449 87 H HN 0.397 nan 8.280 nan 0.000 0.544 88 A N -0.069 122.716 122.820 -0.059 0.000 1.930 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 88 A C 1.536 179.207 177.584 0.146 0.000 1.176 88 A CA 1.336 53.170 52.037 -0.339 0.000 0.632 88 A CB -0.385 18.193 19.000 -0.703 0.000 0.819 88 A HN 0.479 nan 8.150 nan 0.000 0.445 89 H N -1.524 117.554 119.070 0.013 0.000 2.283 89 H HA 0.092 4.647 4.556 -0.000 0.000 0.320 89 H C 2.129 177.494 175.328 0.060 0.000 1.074 89 H CA 0.815 56.898 56.048 0.059 0.000 1.476 89 H CB 0.061 29.839 29.762 0.027 0.000 1.465 89 H HN 0.321 nan 8.280 nan 0.000 0.573 90 K N 1.131 121.636 120.400 0.176 0.000 2.002 90 K HA -0.109 4.210 4.320 -0.000 0.000 0.209 90 K C 2.012 178.650 176.600 0.065 0.000 1.048 90 K CA 1.303 57.639 56.287 0.081 0.000 0.930 90 K CB -0.064 32.457 32.500 0.034 0.000 0.714 90 K HN 0.177 nan 8.250 nan 0.000 0.438 91 L N 0.308 121.567 121.223 0.060 0.000 2.341 91 L HA 0.053 4.392 4.340 -0.000 0.000 0.214 91 L C 0.238 177.223 176.870 0.192 0.000 1.115 91 L CA 0.019 54.904 54.840 0.075 0.000 0.820 91 L CB -0.120 41.935 42.059 -0.008 0.000 0.944 91 L HN 0.216 nan 8.230 nan 0.000 0.452 92 R N 0.670 121.319 120.500 0.248 0.000 3.127 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 92 R C -0.810 175.741 176.300 0.419 0.000 0.896 92 R CA 0.153 56.467 56.100 0.357 0.000 0.624 92 R CB -2.372 28.075 30.300 0.245 0.000 1.154 92 R HN 0.072 nan 8.270 nan 0.000 0.474 93 V N 1.833 122.000 119.914 0.422 0.000 2.432 93 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 93 V C 1.134 177.455 176.094 0.380 0.000 1.046 93 V CA -0.551 61.905 62.300 0.259 0.000 0.945 93 V CB 1.467 33.256 31.823 -0.057 0.000 0.992 93 V HN 0.253 nan 8.190 nan 0.000 0.471 94 D N 7.280 127.862 120.400 0.303 0.000 2.531 94 D HA 0.001 4.641 4.640 -0.000 0.000 0.239 94 D C -1.502 174.966 176.300 0.279 0.000 1.144 94 D CA -1.224 52.922 54.000 0.244 0.000 0.869 94 D CB 1.726 42.645 40.800 0.198 0.000 1.160 94 D HN 0.239 nan 8.370 nan 0.000 0.484 95 P HA -0.184 nan 4.420 nan 0.000 0.217 95 P C 1.603 179.104 177.300 0.336 0.000 1.148 95 P CA 0.516 63.895 63.100 0.464 0.000 0.828 95 P CB 0.198 32.060 31.700 0.270 0.000 0.783 96 V N 0.510 120.518 119.914 0.157 0.000 2.252 96 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 96 V C 1.665 177.767 176.094 0.014 0.000 1.056 96 V CA 2.321 64.659 62.300 0.064 0.000 1.022 96 V CB -1.411 30.422 31.823 0.018 0.000 0.641 96 V HN 0.150 nan 8.190 nan 0.000 0.445 97 N N -0.962 117.709 118.700 -0.049 0.000 2.493 97 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 97 N C 1.438 176.754 175.510 -0.324 0.000 1.041 97 N CA 1.534 54.456 53.050 -0.213 0.000 0.904 97 N CB -0.268 38.024 38.487 -0.325 0.000 0.948 97 N HN 0.592 nan 8.380 nan 0.000 0.446 98 F N 0.874 120.780 119.950 -0.073 0.000 2.473 98 F HA 0.108 4.635 4.527 -0.000 0.000 0.294 98 F C 2.102 177.857 175.800 -0.076 0.000 1.103 98 F CA 0.471 58.420 58.000 -0.084 0.000 1.442 98 F CB 0.112 39.059 39.000 -0.089 0.000 1.097 98 F HN -0.132 nan 8.300 nan 0.000 0.547 99 K N 0.267 120.716 120.400 0.080 0.000 2.155 99 K HA -0.055 4.264 4.320 -0.000 0.000 0.203 99 K C 1.890 178.466 176.600 -0.040 0.000 1.052 99 K CA 1.003 57.298 56.287 0.013 0.000 0.948 99 K CB -0.235 32.250 32.500 -0.023 0.000 0.728 99 K HN 0.302 nan 8.250 nan 0.000 0.448 100 L N 0.446 121.584 121.223 -0.141 0.000 2.007 100 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 100 L C 2.377 179.255 176.870 0.014 0.000 1.073 100 L CA 0.555 55.253 54.840 -0.237 0.000 0.744 100 L CB -0.533 41.212 42.059 -0.523 0.000 0.898 100 L HN 0.107 nan 8.230 nan 0.000 0.435 101 L N -0.483 120.724 121.223 -0.028 0.000 2.127 101 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 101 L C 2.500 179.403 176.870 0.056 0.000 1.089 101 L CA 1.685 56.520 54.840 -0.007 0.000 0.757 101 L CB -0.514 41.500 42.059 -0.074 0.000 0.899 101 L HN 0.107 nan 8.230 nan 0.000 0.434 102 S N -1.692 114.056 115.700 0.080 0.000 2.402 102 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 102 S C 1.874 176.583 174.600 0.181 0.000 1.021 102 S CA 1.095 59.363 58.200 0.113 0.000 0.974 102 S CB -0.558 62.699 63.200 0.094 0.000 0.800 102 S HN 0.719 nan 8.310 nan 0.000 0.484 103 H N 0.034 119.151 119.070 0.077 0.000 2.299 103 H HA -0.102 4.454 4.556 -0.000 0.000 0.302 103 H C 1.777 177.169 175.328 0.106 0.000 1.078 103 H CA 1.670 57.786 56.048 0.113 0.000 1.323 103 H CB -0.151 29.690 29.762 0.133 0.000 1.381 103 H HN 0.404 nan 8.280 nan 0.000 0.498 104 C N 1.015 120.329 119.300 0.023 0.000 2.449 104 C HA -0.059 4.401 4.460 -0.000 0.000 0.283 104 C C 2.597 177.551 174.990 -0.059 0.000 1.453 104 C CA -0.020 58.942 59.018 -0.094 0.000 1.779 104 C CB -1.067 26.661 27.740 -0.021 0.000 1.779 104 C HN 0.502 nan 8.230 nan 0.000 0.546 105 L N -0.055 121.182 121.223 0.023 0.000 2.341 105 L HA 0.168 4.507 4.340 -0.000 0.000 0.214 105 L C 2.060 178.967 176.870 0.062 0.000 1.115 105 L CA 1.545 56.430 54.840 0.075 0.000 0.820 105 L CB -0.549 41.596 42.059 0.144 0.000 0.944 105 L HN 0.299 nan 8.230 nan 0.000 0.452 106 L N -2.653 118.592 121.223 0.038 0.000 2.298 106 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 106 L C 2.162 178.864 176.870 -0.279 0.000 1.084 106 L CA 0.088 54.927 54.840 -0.002 0.000 0.816 106 L CB -0.194 41.996 42.059 0.218 0.000 0.967 106 L HN -0.088 nan 8.230 nan 0.000 0.460 107 V N -0.399 119.359 119.914 -0.260 0.000 2.626 107 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 107 V C 2.390 178.275 176.094 -0.349 0.000 1.067 107 V CA 2.111 64.208 62.300 -0.339 0.000 1.081 107 V CB -0.591 31.011 31.823 -0.368 0.000 0.686 107 V HN 0.460 nan 8.190 nan 0.000 0.468 108 T N -0.175 114.212 114.554 -0.277 0.000 2.937 108 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 108 T C 1.817 176.309 174.700 -0.347 0.000 1.051 108 T CA 0.781 62.717 62.100 -0.273 0.000 1.141 108 T CB -0.104 68.683 68.868 -0.134 0.000 0.879 108 T HN 0.172 nan 8.240 nan 0.000 0.459 109 L N 1.482 122.516 121.223 -0.315 0.000 2.027 109 L HA 0.162 4.502 4.340 -0.000 0.000 0.206 109 L C 2.780 179.349 176.870 -0.503 0.000 1.074 109 L CA 1.478 56.134 54.840 -0.306 0.000 0.745 109 L CB -1.080 40.909 42.059 -0.117 0.000 0.898 109 L HN 0.229 nan 8.230 nan 0.000 0.433 110 A N -0.878 121.395 122.820 -0.913 0.000 2.024 110 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 110 A C 2.177 179.450 177.584 -0.519 0.000 1.164 110 A CA 1.581 52.993 52.037 -1.042 0.000 0.643 110 A CB -0.770 17.409 19.000 -1.369 0.000 0.806 110 A HN 0.377 nan 8.150 nan 0.000 0.451 111 A N -2.560 119.956 122.820 -0.507 0.000 2.307 111 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 111 A C 1.487 178.714 177.584 -0.595 0.000 1.228 111 A CA 0.530 52.274 52.037 -0.488 0.000 0.857 111 A CB -0.355 18.331 19.000 -0.524 0.000 0.897 111 A HN 0.578 nan 8.150 nan 0.000 0.495 112 H N -1.342 117.507 119.070 -0.367 0.000 3.266 112 H HA 0.340 4.896 4.556 -0.000 0.000 0.246 112 H C -0.397 174.817 175.328 -0.190 0.000 0.998 112 H CA 0.323 56.164 56.048 -0.346 0.000 1.152 112 H CB 0.586 29.927 29.762 -0.702 0.000 1.466 112 H HN 0.298 nan 8.280 nan 0.000 0.481 113 L N 3.621 124.812 121.223 -0.053 0.000 2.417 113 L HA 0.278 4.618 4.340 -0.000 0.000 0.259 113 L C -1.899 174.982 176.870 0.018 0.000 1.023 113 L CA -1.303 53.543 54.840 0.010 0.000 0.901 113 L CB 2.385 44.478 42.059 0.057 0.000 1.227 113 L HN -0.082 nan 8.230 nan 0.000 0.454 114 P HA 0.043 nan 4.420 nan 0.000 0.245 114 P C 0.993 178.329 177.300 0.060 0.000 1.203 114 P CA 0.395 63.511 63.100 0.027 0.000 0.792 114 P CB 0.882 32.579 31.700 -0.005 0.000 0.997 115 A N 0.823 123.678 122.820 0.058 0.000 2.044 115 A HA 0.012 4.332 4.320 -0.000 0.000 0.213 115 A C 1.981 179.609 177.584 0.072 0.000 1.169 115 A CA 0.597 52.667 52.037 0.056 0.000 0.724 115 A CB -0.253 18.771 19.000 0.040 0.000 0.840 115 A HN 0.109 nan 8.150 nan 0.000 0.463 116 E N -1.253 119.008 120.200 0.101 0.000 2.340 116 E HA 0.059 4.409 4.350 -0.000 0.000 0.198 116 E C 0.280 176.969 176.600 0.149 0.000 0.961 116 E CA -0.133 56.333 56.400 0.110 0.000 0.905 116 E CB -0.533 29.233 29.700 0.110 0.000 0.884 116 E HN 0.423 nan 8.360 nan 0.000 0.491 117 F N 4.808 124.769 119.950 0.017 0.000 2.600 117 F HA 0.021 4.548 4.527 -0.000 0.000 0.369 117 F C 0.521 176.341 175.800 0.033 0.000 1.164 117 F CA -0.140 57.867 58.000 0.012 0.000 1.375 117 F CB -0.768 38.205 39.000 -0.045 0.000 1.633 117 F HN -0.182 nan 8.300 nan 0.000 0.624 118 T N -0.530 113.987 114.554 -0.063 0.000 2.828 118 T HA 0.192 4.542 4.350 -0.000 0.000 0.290 118 T C -1.422 173.193 174.700 -0.141 0.000 1.019 118 T CA -1.556 60.507 62.100 -0.062 0.000 1.031 118 T CB 1.247 70.104 68.868 -0.018 0.000 1.001 118 T HN 0.035 nan 8.240 nan 0.000 0.531 119 P HA -0.116 nan 4.420 nan 0.000 0.217 119 P C 1.602 178.850 177.300 -0.087 0.000 1.151 119 P CA 1.717 64.782 63.100 -0.057 0.000 0.849 119 P CB -0.271 31.413 31.700 -0.026 0.000 0.787 120 A N -0.930 121.852 122.820 -0.064 0.000 1.873 120 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 120 A C 2.274 179.828 177.584 -0.050 0.000 1.186 120 A CA 1.694 53.701 52.037 -0.051 0.000 0.616 120 A CB -1.543 17.440 19.000 -0.029 0.000 0.823 120 A HN 0.046 nan 8.150 nan 0.000 0.442 121 V N -0.409 119.469 119.914 -0.060 0.000 2.667 121 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 121 V C 2.310 178.360 176.094 -0.073 0.000 1.065 121 V CA 1.953 64.229 62.300 -0.039 0.000 1.083 121 V CB -1.092 30.721 31.823 -0.017 0.000 0.692 121 V HN 0.840 nan 8.190 nan 0.000 0.468 122 H N 0.421 119.251 119.070 -0.400 0.000 2.353 122 H HA -0.146 4.409 4.556 -0.000 0.000 0.300 122 H C 2.244 177.465 175.328 -0.178 0.000 1.090 122 H CA 1.314 57.010 56.048 -0.587 0.000 1.327 122 H CB 0.206 29.497 29.762 -0.784 0.000 1.383 122 H HN 0.428 nan 8.280 nan 0.000 0.508 123 A N 0.087 122.851 122.820 -0.093 0.000 1.929 123 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 123 A C 2.561 180.154 177.584 0.015 0.000 1.176 123 A CA 1.317 53.301 52.037 -0.088 0.000 0.628 123 A CB -0.602 18.336 19.000 -0.103 0.000 0.816 123 A HN 0.462 nan 8.150 nan 0.000 0.444 124 S N -0.002 115.718 115.700 0.033 0.000 2.359 124 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 124 S C 1.806 176.495 174.600 0.148 0.000 1.038 124 S CA 1.695 59.937 58.200 0.070 0.000 1.051 124 S CB -0.443 62.788 63.200 0.051 0.000 0.944 124 S HN 0.364 nan 8.310 nan 0.000 0.433 125 L N 2.289 123.628 121.223 0.193 0.000 2.012 125 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 125 L C 2.326 179.369 176.870 0.289 0.000 1.073 125 L CA 1.680 56.707 54.840 0.311 0.000 0.748 125 L CB -1.124 41.153 42.059 0.363 0.000 0.891 125 L HN 0.348 nan 8.230 nan 0.000 0.431 126 D N -0.188 120.350 120.400 0.230 0.000 2.116 126 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 126 D C 1.999 178.363 176.300 0.106 0.000 0.998 126 D CA 1.398 55.499 54.000 0.169 0.000 0.836 126 D CB 0.260 41.126 40.800 0.109 0.000 0.951 126 D HN 0.351 nan 8.370 nan 0.000 0.449 127 K N -0.441 120.019 120.400 0.099 0.000 2.002 127 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 127 K C 2.236 178.889 176.600 0.088 0.000 1.048 127 K CA 1.011 57.341 56.287 0.071 0.000 0.930 127 K CB -0.526 32.014 32.500 0.067 0.000 0.714 127 K HN 0.146 nan 8.250 nan 0.000 0.438 128 F N 2.404 122.361 119.950 0.012 0.000 2.027 128 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 128 F C 1.858 177.650 175.800 -0.014 0.000 1.129 128 F CA 1.584 59.578 58.000 -0.009 0.000 1.195 128 F CB -0.651 38.343 39.000 -0.010 0.000 0.960 128 F HN -0.092 nan 8.300 nan 0.000 0.485 129 L N -0.087 120.966 121.223 -0.284 0.000 2.187 129 L HA -0.198 4.141 4.340 -0.000 0.000 0.213 129 L C 2.713 179.445 176.870 -0.231 0.000 1.100 129 L CA 1.011 55.639 54.840 -0.352 0.000 0.765 129 L CB -1.167 40.861 42.059 -0.051 0.000 0.904 129 L HN 0.346 nan 8.230 nan 0.000 0.437 130 A N -0.632 122.111 122.820 -0.128 0.000 1.930 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 130 A C 2.501 179.999 177.584 -0.144 0.000 1.175 130 A CA 1.872 53.852 52.037 -0.094 0.000 0.627 130 A CB -0.420 18.555 19.000 -0.042 0.000 0.815 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 S N -0.317 115.281 115.700 -0.169 0.000 2.387 131 S HA -0.093 4.376 4.470 -0.000 0.000 0.226 131 S C 1.845 176.297 174.600 -0.245 0.000 1.026 131 S CA 1.244 59.345 58.200 -0.166 0.000 0.972 131 S CB -0.427 62.709 63.200 -0.108 0.000 0.814 131 S HN 0.313 nan 8.310 nan 0.000 0.477 132 V N 2.005 121.687 119.914 -0.387 0.000 2.343 132 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 132 V C 2.332 178.232 176.094 -0.322 0.000 1.051 132 V CA 1.911 63.971 62.300 -0.400 0.000 1.036 132 V CB -0.799 30.673 31.823 -0.584 0.000 0.654 132 V HN 0.444 nan 8.190 nan 0.000 0.451 133 S N -0.908 114.615 115.700 -0.295 0.000 2.461 133 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 133 S C 2.006 176.361 174.600 -0.408 0.000 1.005 133 S CA 1.416 59.400 58.200 -0.360 0.000 0.942 133 S CB -0.176 62.923 63.200 -0.168 0.000 0.776 133 S HN 0.664 nan 8.310 nan 0.000 0.514 134 T N 2.370 116.762 114.554 -0.269 0.000 2.732 134 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 134 T C 2.046 176.601 174.700 -0.242 0.000 1.040 134 T CA 1.292 63.265 62.100 -0.213 0.000 1.145 134 T CB -0.461 68.322 68.868 -0.141 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.427 135 V N 2.148 121.924 119.914 -0.229 0.000 2.250 135 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 135 V C 2.566 178.495 176.094 -0.274 0.000 1.060 135 V CA 1.728 63.903 62.300 -0.209 0.000 1.030 135 V CB -0.923 30.793 31.823 -0.177 0.000 0.643 135 V HN 0.442 nan 8.190 nan 0.000 0.445 136 L N 0.687 121.684 121.223 -0.377 0.000 2.083 136 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 136 L C 2.267 178.793 176.870 -0.572 0.000 1.083 136 L CA 2.072 56.632 54.840 -0.467 0.000 0.752 136 L CB -0.994 40.691 42.059 -0.623 0.000 0.899 136 L HN 0.628 nan 8.230 nan 0.000 0.433 137 T N -4.446 109.744 114.554 -0.607 0.000 3.244 137 T HA 0.070 4.420 4.350 -0.000 0.000 0.254 137 T C 1.590 176.148 174.700 -0.237 0.000 1.024 137 T CA 0.316 62.135 62.100 -0.467 0.000 0.920 137 T CB 0.118 68.864 68.868 -0.204 0.000 1.042 137 T HN 0.338 nan 8.240 nan 0.000 0.572 138 S N 1.303 116.851 115.700 -0.254 0.000 2.377 138 S HA 0.029 4.498 4.470 -0.000 0.000 0.223 138 S C 1.702 176.240 174.600 -0.103 0.000 1.030 138 S CA 0.270 58.387 58.200 -0.139 0.000 0.970 138 S CB -0.480 62.635 63.200 -0.142 0.000 0.830 138 S HN 0.307 nan 8.310 nan 0.000 0.473 139 K N 0.701 120.978 120.400 -0.206 0.000 2.773 139 K HA 0.211 4.531 4.320 -0.000 0.000 0.222 139 K C 0.343 176.965 176.600 0.038 0.000 0.985 139 K CA 0.409 56.602 56.287 -0.157 0.000 1.126 139 K CB -0.947 31.326 32.500 -0.380 0.000 0.919 139 K HN 0.772 nan 8.250 nan 0.000 0.487 140 Y N -1.260 119.039 120.300 -0.001 0.000 2.736 140 Y HA 0.191 4.741 4.550 -0.000 0.000 0.272 140 Y C 0.857 176.765 175.900 0.014 0.000 1.118 140 Y CA -0.859 57.256 58.100 0.026 0.000 1.248 140 Y CB 0.464 38.930 38.460 0.011 0.000 1.437 140 Y HN -0.131 nan 8.280 nan 0.000 0.481 141 R N 0.000 120.601 120.500 0.168 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.149 56.100 0.081 0.000 0.921 141 R CB 0.000 30.325 30.300 0.041 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535