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 1y8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 2 L N 2.231 123.463 121.223 0.015 0.000 2.281 2 L HA 0.630 4.970 4.340 -0.000 0.000 0.285 2 L C 1.037 177.915 176.870 0.012 0.000 1.074 2 L CA 0.370 55.225 54.840 0.025 0.000 0.817 2 L CB 1.636 43.722 42.059 0.047 0.000 1.168 2 L HN 0.505 nan 8.230 nan 0.000 0.434 3 S N 2.442 118.147 115.700 0.008 0.000 2.633 3 S HA 0.274 4.744 4.470 -0.000 0.000 0.257 3 S C 1.229 175.828 174.600 -0.001 0.000 1.265 3 S CA 0.399 58.600 58.200 0.002 0.000 0.980 3 S CB 1.286 64.486 63.200 -0.001 0.000 1.017 3 S HN 0.704 nan 8.310 nan 0.000 0.577 4 A N 0.849 123.667 122.820 -0.004 0.000 1.872 4 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 4 A C 2.236 179.815 177.584 -0.009 0.000 1.187 4 A CA 1.543 53.576 52.037 -0.007 0.000 0.614 4 A CB -1.417 17.579 19.000 -0.007 0.000 0.826 4 A HN 1.104 nan 8.150 nan 0.000 0.442 5 A N -0.698 122.118 122.820 -0.007 0.000 2.167 5 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 5 A C 1.597 179.176 177.584 -0.007 0.000 1.151 5 A CA 1.245 53.278 52.037 -0.007 0.000 0.735 5 A CB -0.306 18.691 19.000 -0.006 0.000 0.802 5 A HN 0.471 nan 8.150 nan 0.000 0.467 6 D N 0.263 120.660 120.400 -0.004 0.000 2.123 6 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 6 D C 1.747 178.037 176.300 -0.015 0.000 0.976 6 D CA 1.061 55.061 54.000 0.001 0.000 0.831 6 D CB -0.093 40.716 40.800 0.015 0.000 0.974 6 D HN 0.443 nan 8.370 nan 0.000 0.469 7 K N 0.446 120.834 120.400 -0.021 0.000 2.009 7 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 7 K C 2.295 178.863 176.600 -0.053 0.000 1.049 7 K CA 1.922 58.181 56.287 -0.046 0.000 0.929 7 K CB -0.428 32.052 32.500 -0.034 0.000 0.714 7 K HN 0.196 nan 8.250 nan 0.000 0.440 8 T N -0.149 114.387 114.554 -0.031 0.000 2.720 8 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 8 T C 1.650 176.339 174.700 -0.018 0.000 1.037 8 T CA 1.765 63.852 62.100 -0.023 0.000 1.144 8 T CB -0.665 68.195 68.868 -0.013 0.000 0.864 8 T HN 0.293 nan 8.240 nan 0.000 0.444 9 N N 0.912 119.603 118.700 -0.015 0.000 2.069 9 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 9 N C 1.938 177.446 175.510 -0.004 0.000 1.031 9 N CA 1.333 54.381 53.050 -0.003 0.000 0.852 9 N CB -0.411 38.076 38.487 -0.001 0.000 1.018 9 N HN 0.196 nan 8.380 nan 0.000 0.423 10 V N 1.736 121.620 119.914 -0.050 0.000 2.220 10 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 10 V C 2.130 178.177 176.094 -0.077 0.000 1.049 10 V CA 1.713 63.937 62.300 -0.126 0.000 1.003 10 V CB -0.540 31.075 31.823 -0.346 0.000 0.634 10 V HN 0.272 nan 8.190 nan 0.000 0.444 11 K N 0.006 120.353 120.400 -0.088 0.000 2.089 11 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 11 K C 2.212 178.842 176.600 0.050 0.000 1.048 11 K CA 1.801 58.073 56.287 -0.026 0.000 0.926 11 K CB -0.458 32.021 32.500 -0.035 0.000 0.714 11 K HN 0.523 nan 8.250 nan 0.000 0.448 12 A N 0.904 123.746 122.820 0.037 0.000 1.929 12 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 12 A C 2.297 179.930 177.584 0.081 0.000 1.176 12 A CA 1.505 53.571 52.037 0.049 0.000 0.628 12 A CB -0.513 18.505 19.000 0.029 0.000 0.816 12 A HN 0.336 nan 8.150 nan 0.000 0.444 13 A N -1.724 121.159 122.820 0.106 0.000 1.930 13 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 13 A C 2.061 179.769 177.584 0.208 0.000 1.175 13 A CA 1.164 53.291 52.037 0.151 0.000 0.627 13 A CB -0.757 18.348 19.000 0.175 0.000 0.815 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 1.358 122.661 121.300 0.005 0.000 2.800 14 W HA -0.085 4.575 4.660 0.000 0.000 0.249 14 W C 2.066 178.595 176.519 0.017 0.000 1.294 14 W CA 1.270 58.626 57.345 0.019 0.000 1.402 14 W CB 0.141 29.582 29.460 -0.031 0.000 1.126 14 W HN 0.565 nan 8.180 nan 0.000 0.652 15 S N -0.265 115.497 115.700 0.104 0.000 2.470 15 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 15 S C 1.516 176.092 174.600 -0.039 0.000 1.006 15 S CA 0.545 58.759 58.200 0.023 0.000 0.934 15 S CB -0.227 62.997 63.200 0.040 0.000 0.778 15 S HN 0.196 nan 8.310 nan 0.000 0.517 16 K N 0.846 121.236 120.400 -0.017 0.000 2.228 16 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 16 K C 1.933 178.502 176.600 -0.052 0.000 1.051 16 K CA 0.844 57.124 56.287 -0.011 0.000 0.960 16 K CB -0.335 32.188 32.500 0.038 0.000 0.743 16 K HN 0.228 nan 8.250 nan 0.000 0.458 17 V N 0.913 120.734 119.914 -0.154 0.000 2.358 17 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 17 V C 1.718 177.614 176.094 -0.330 0.000 1.047 17 V CA 1.963 64.119 62.300 -0.240 0.000 1.035 17 V CB -0.958 30.445 31.823 -0.700 0.000 0.658 17 V HN 0.690 nan 8.190 nan 0.000 0.452 18 G N 0.151 108.743 108.800 -0.347 0.000 2.620 18 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.315 18 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.315 18 G C 0.935 175.616 174.900 -0.365 0.000 1.179 18 G CA 0.391 45.304 45.100 -0.312 0.000 0.971 18 G HN 1.164 nan 8.290 nan 0.000 0.544 19 G N -1.228 107.280 108.800 -0.486 0.000 3.393 19 G HA2 0.446 4.406 3.960 -0.000 0.000 0.255 19 G HA3 0.446 4.406 3.960 -0.000 0.000 0.255 19 G C 0.808 175.420 174.900 -0.479 0.000 1.097 19 G CA 1.019 45.870 45.100 -0.415 0.000 0.780 19 G HN 0.688 nan 8.290 nan 0.000 0.540 20 H N 0.283 119.071 119.070 -0.471 0.000 2.551 20 H HA 0.317 4.873 4.556 -0.000 0.000 0.271 20 H C 2.420 177.220 175.328 -0.880 0.000 0.984 20 H CA 0.207 55.794 56.048 -0.769 0.000 1.164 20 H CB 0.240 29.294 29.762 -1.180 0.000 1.437 20 H HN 0.337 nan 8.280 nan 0.000 0.550 21 A N 1.167 123.708 122.820 -0.465 0.000 1.881 21 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 21 A C 2.784 180.315 177.584 -0.087 0.000 1.215 21 A CA 2.130 54.027 52.037 -0.234 0.000 0.648 21 A CB -1.308 17.661 19.000 -0.052 0.000 0.832 21 A HN 0.466 nan 8.150 nan 0.000 0.455 22 G N -0.972 107.780 108.800 -0.080 0.000 2.529 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 22 G C 1.456 176.339 174.900 -0.029 0.000 1.177 22 G CA 1.187 46.272 45.100 -0.025 0.000 0.773 22 G HN 0.678 nan 8.290 nan 0.000 0.573 23 E N -0.630 119.502 120.200 -0.114 0.000 2.070 23 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 23 E C 2.351 178.991 176.600 0.067 0.000 1.004 23 E CA 1.218 57.566 56.400 -0.087 0.000 0.805 23 E CB -0.197 29.365 29.700 -0.229 0.000 0.744 23 E HN 0.553 nan 8.360 nan 0.000 0.451 24 Y N -0.303 119.968 120.300 -0.048 0.000 2.200 24 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 24 Y C 2.508 178.434 175.900 0.044 0.000 1.137 24 Y CA 1.026 59.111 58.100 -0.025 0.000 1.163 24 Y CB -1.193 37.244 38.460 -0.039 0.000 0.988 24 Y HN 0.072 nan 8.280 nan 0.000 0.518 25 G N -0.556 108.382 108.800 0.230 0.000 2.443 25 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 25 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 25 G C 1.906 176.894 174.900 0.146 0.000 1.131 25 G CA 0.941 46.151 45.100 0.183 0.000 0.775 25 G HN 0.453 nan 8.290 nan 0.000 0.547 26 A N 0.549 123.441 122.820 0.120 0.000 1.897 26 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 26 A C 2.125 179.764 177.584 0.092 0.000 1.181 26 A CA 1.819 53.911 52.037 0.092 0.000 0.620 26 A CB -0.339 18.694 19.000 0.055 0.000 0.821 26 A HN 0.421 nan 8.150 nan 0.000 0.443 27 E N -0.206 120.060 120.200 0.109 0.000 2.158 27 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 27 E C 2.059 178.716 176.600 0.096 0.000 0.982 27 E CA 0.723 57.181 56.400 0.098 0.000 0.823 27 E CB -0.156 29.622 29.700 0.130 0.000 0.766 27 E HN 0.518 nan 8.360 nan 0.000 0.468 28 A N 1.002 123.889 122.820 0.112 0.000 1.969 28 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 28 A C 2.126 179.781 177.584 0.117 0.000 1.169 28 A CA 0.756 52.849 52.037 0.094 0.000 0.635 28 A CB -0.444 18.620 19.000 0.107 0.000 0.810 28 A HN 0.270 nan 8.150 nan 0.000 0.445 29 L N -0.975 120.345 121.223 0.161 0.000 2.027 29 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 29 L C 2.674 179.781 176.870 0.394 0.000 1.074 29 L CA 1.784 56.784 54.840 0.266 0.000 0.745 29 L CB -0.435 41.808 42.059 0.306 0.000 0.898 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 E N 0.285 120.611 120.200 0.209 0.000 2.118 30 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 30 E C 2.305 178.987 176.600 0.137 0.000 0.992 30 E CA 1.194 57.665 56.400 0.118 0.000 0.804 30 E CB 0.113 29.802 29.700 -0.019 0.000 0.741 30 E HN 0.359 nan 8.360 nan 0.000 0.458 31 R N -0.142 120.429 120.500 0.118 0.000 2.092 31 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 31 R C 2.506 178.904 176.300 0.164 0.000 1.119 31 R CA 1.544 57.703 56.100 0.099 0.000 0.970 31 R CB -0.257 30.083 30.300 0.066 0.000 0.864 31 R HN 0.333 nan 8.270 nan 0.000 0.440 32 M N -0.120 119.593 119.600 0.189 0.000 2.156 32 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 32 M C 1.190 177.574 176.300 0.140 0.000 1.067 32 M CA 1.689 57.111 55.300 0.204 0.000 1.131 32 M CB 0.049 32.638 32.600 -0.017 0.000 1.368 32 M HN 0.023 nan 8.290 nan 0.000 0.416 33 F N 0.388 120.375 119.950 0.063 0.000 2.365 33 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 33 F C 1.814 177.625 175.800 0.018 0.000 1.090 33 F CA 1.031 59.048 58.000 0.029 0.000 1.408 33 F CB -0.212 38.763 39.000 -0.042 0.000 1.060 33 F HN 0.163 nan 8.300 nan 0.000 0.534 34 L N -1.840 119.477 121.223 0.157 0.000 2.357 34 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 34 L C 2.543 179.394 176.870 -0.032 0.000 1.075 34 L CA 0.860 55.735 54.840 0.058 0.000 0.830 34 L CB -0.756 41.318 42.059 0.025 0.000 0.996 34 L HN 0.127 nan 8.230 nan 0.000 0.467 35 G N -0.318 108.429 108.800 -0.089 0.000 2.492 35 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.214 35 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.214 35 G C 0.332 174.758 174.900 -0.790 0.000 1.147 35 G CA 0.104 44.938 45.100 -0.444 0.000 0.809 35 G HN 0.200 nan 8.290 nan 0.000 0.533 36 F N 0.241 120.196 119.950 0.008 0.000 2.531 36 F HA 0.386 4.913 4.527 0.000 0.000 0.333 36 F C -1.908 173.884 175.800 -0.013 0.000 1.292 36 F CA -2.314 55.682 58.000 -0.007 0.000 1.184 36 F CB 2.041 41.025 39.000 -0.027 0.000 1.426 36 F HN -0.102 nan 8.300 nan 0.000 0.559 37 P HA -0.169 nan 4.420 nan 0.000 0.218 37 P C 1.508 178.873 177.300 0.108 0.000 1.146 37 P CA 1.652 64.810 63.100 0.096 0.000 0.820 37 P CB 0.029 31.767 31.700 0.064 0.000 0.778 38 T N -1.746 112.876 114.554 0.113 0.000 2.946 38 T HA -0.149 4.200 4.350 -0.000 0.000 0.271 38 T C 1.660 176.442 174.700 0.138 0.000 1.104 38 T CA 1.875 64.042 62.100 0.113 0.000 1.114 38 T CB -1.100 67.837 68.868 0.115 0.000 0.867 38 T HN 0.381 nan 8.240 nan 0.000 0.513 39 T N -0.072 114.546 114.554 0.106 0.000 3.067 39 T HA 0.121 4.471 4.350 -0.000 0.000 0.261 39 T C 1.626 176.431 174.700 0.175 0.000 1.110 39 T CA 0.222 62.370 62.100 0.081 0.000 1.113 39 T CB -0.239 68.529 68.868 -0.167 0.000 0.917 39 T HN 0.309 nan 8.240 nan 0.000 0.499 40 K N 0.950 121.466 120.400 0.193 0.000 2.585 40 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 40 K C 1.946 178.704 176.600 0.263 0.000 1.037 40 K CA 0.919 57.405 56.287 0.333 0.000 0.964 40 K CB -0.253 32.416 32.500 0.282 0.000 0.787 40 K HN 0.337 nan 8.250 nan 0.000 0.488 41 T N 0.174 114.842 114.554 0.190 0.000 2.812 41 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 41 T C 0.977 175.626 174.700 -0.085 0.000 1.042 41 T CA 1.089 63.206 62.100 0.028 0.000 1.140 41 T CB -0.144 68.687 68.868 -0.061 0.000 0.870 41 T HN 0.228 nan 8.240 nan 0.000 0.445 42 Y N -0.198 120.050 120.300 -0.086 0.000 2.578 42 Y HA 0.272 4.822 4.550 -0.000 0.000 0.297 42 Y C 0.101 175.597 175.900 -0.673 0.000 1.176 42 Y CA -0.345 57.541 58.100 -0.356 0.000 1.315 42 Y CB -0.366 37.807 38.460 -0.477 0.000 1.031 42 Y HN 0.154 nan 8.280 nan 0.000 0.524 43 F N -0.460 119.506 119.950 0.028 0.000 2.646 43 F HA 0.356 4.883 4.527 -0.000 0.000 0.336 43 F C -2.186 173.581 175.800 -0.054 0.000 1.437 43 F CA -2.094 55.797 58.000 -0.182 0.000 1.142 43 F CB 1.032 39.900 39.000 -0.220 0.000 1.530 43 F HN -0.118 nan 8.300 nan 0.000 0.591 44 P HA -0.071 nan 4.420 nan 0.000 0.230 44 P C 1.343 178.791 177.300 0.246 0.000 1.168 44 P CA 1.046 64.262 63.100 0.194 0.000 0.793 44 P CB -0.022 31.762 31.700 0.140 0.000 0.851 45 H N -2.772 116.398 119.070 0.168 0.000 2.539 45 H HA 0.174 4.730 4.556 -0.000 0.000 0.267 45 H C 0.206 175.786 175.328 0.421 0.000 0.982 45 H CA -0.229 55.962 56.048 0.239 0.000 1.146 45 H CB -0.732 29.160 29.762 0.218 0.000 1.382 45 H HN 0.033 nan 8.280 nan 0.000 0.577 46 F N 1.929 121.762 119.950 -0.195 0.000 2.408 46 F HA 0.260 4.787 4.527 -0.000 0.000 0.325 46 F C 0.472 176.218 175.800 -0.090 0.000 1.082 46 F CA -1.646 56.256 58.000 -0.163 0.000 1.032 46 F CB 1.091 39.964 39.000 -0.212 0.000 1.259 46 F HN -0.022 nan 8.300 nan 0.000 0.503 47 D N 1.570 121.974 120.400 0.005 0.000 2.396 47 D HA 0.270 4.910 4.640 -0.000 0.000 0.225 47 D C -0.029 176.220 176.300 -0.084 0.000 1.121 47 D CA -0.149 53.829 54.000 -0.035 0.000 0.853 47 D CB 0.591 41.345 40.800 -0.077 0.000 1.043 47 D HN 0.230 nan 8.370 nan 0.000 0.500 48 L N 2.756 123.933 121.223 -0.077 0.000 2.629 48 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 48 L C 1.013 177.803 176.870 -0.133 0.000 1.151 48 L CA -0.076 54.645 54.840 -0.198 0.000 0.924 48 L CB -0.944 41.013 42.059 -0.169 0.000 1.137 48 L HN 0.345 nan 8.230 nan 0.000 0.457 49 S N -2.486 113.186 115.700 -0.047 0.000 2.576 49 S HA -0.022 4.448 4.470 -0.000 0.000 0.272 49 S C 1.292 175.920 174.600 0.046 0.000 1.352 49 S CA -0.178 58.053 58.200 0.053 0.000 1.021 49 S CB 0.472 63.695 63.200 0.037 0.000 0.887 49 S HN 0.337 nan 8.310 nan 0.000 0.542 50 H N 2.130 121.167 119.070 -0.055 0.000 2.353 50 H HA 0.025 4.581 4.556 -0.000 0.000 0.298 50 H C 2.067 177.364 175.328 -0.051 0.000 1.103 50 H CA 1.992 58.012 56.048 -0.048 0.000 1.293 50 H CB -0.750 28.996 29.762 -0.027 0.000 1.372 50 H HN 0.798 nan 8.280 nan 0.000 0.501 51 G N -0.575 108.267 108.800 0.071 0.000 3.371 51 G HA2 0.003 3.963 3.960 -0.000 0.000 0.248 51 G HA3 0.003 3.963 3.960 -0.000 0.000 0.248 51 G C 0.050 174.934 174.900 -0.026 0.000 1.161 51 G CA 0.057 45.166 45.100 0.015 0.000 0.796 51 G HN 0.338 nan 8.290 nan 0.000 0.539 52 S N 0.554 116.222 115.700 -0.053 0.000 2.673 52 S HA 0.219 4.689 4.470 -0.000 0.000 0.308 52 S C 1.740 176.281 174.600 -0.098 0.000 1.246 52 S CA 0.294 58.439 58.200 -0.092 0.000 1.077 52 S CB 0.561 63.675 63.200 -0.143 0.000 0.814 52 S HN 0.526 nan 8.310 nan 0.000 0.503 53 A N 4.275 127.038 122.820 -0.095 0.000 2.206 53 A HA 0.033 4.353 4.320 -0.000 0.000 0.211 53 A C 1.986 179.493 177.584 -0.127 0.000 1.158 53 A CA 0.910 52.895 52.037 -0.086 0.000 0.761 53 A CB -0.270 18.689 19.000 -0.069 0.000 0.801 53 A HN 0.913 nan 8.150 nan 0.000 0.473 54 Q N -0.800 118.876 119.800 -0.206 0.000 2.163 54 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 54 Q C 1.832 177.677 176.000 -0.259 0.000 0.954 54 Q CA 1.251 56.836 55.803 -0.362 0.000 0.851 54 Q CB 0.028 28.380 28.738 -0.644 0.000 0.928 54 Q HN 0.430 nan 8.270 nan 0.000 0.459 55 V N 1.145 120.954 119.914 -0.175 0.000 2.358 55 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 55 V C 1.973 178.075 176.094 0.012 0.000 1.047 55 V CA 1.755 64.015 62.300 -0.067 0.000 1.035 55 V CB -0.409 31.308 31.823 -0.176 0.000 0.658 55 V HN 0.295 nan 8.190 nan 0.000 0.452 56 K N 0.521 120.906 120.400 -0.025 0.000 2.063 56 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 56 K C 2.322 178.936 176.600 0.023 0.000 1.048 56 K CA 1.594 57.880 56.287 -0.001 0.000 0.928 56 K CB -0.472 32.017 32.500 -0.019 0.000 0.713 56 K HN 0.479 nan 8.250 nan 0.000 0.442 57 A N 1.076 123.903 122.820 0.013 0.000 1.858 57 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 57 A C 2.025 179.679 177.584 0.117 0.000 1.190 57 A CA 1.966 54.026 52.037 0.038 0.000 0.617 57 A CB -0.826 18.170 19.000 -0.006 0.000 0.827 57 A HN 0.385 nan 8.150 nan 0.000 0.443 58 H N -0.476 118.644 119.070 0.083 0.000 2.357 58 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 58 H C 2.193 177.615 175.328 0.156 0.000 1.082 58 H CA 1.708 57.870 56.048 0.191 0.000 1.342 58 H CB -0.659 29.313 29.762 0.351 0.000 1.389 58 H HN 0.353 nan 8.280 nan 0.000 0.511 59 G N 0.494 109.364 108.800 0.117 0.000 2.513 59 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.219 59 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.219 59 G C 1.794 176.709 174.900 0.025 0.000 1.160 59 G CA 1.312 46.450 45.100 0.064 0.000 0.767 59 G HN 0.365 nan 8.290 nan 0.000 0.571 60 K N 0.398 120.816 120.400 0.029 0.000 2.009 60 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 60 K C 2.463 179.075 176.600 0.020 0.000 1.049 60 K CA 1.603 57.906 56.287 0.028 0.000 0.929 60 K CB -0.292 32.225 32.500 0.027 0.000 0.714 60 K HN 0.160 nan 8.250 nan 0.000 0.440 61 K N -0.153 120.240 120.400 -0.012 0.000 2.059 61 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 61 K C 1.840 178.421 176.600 -0.031 0.000 1.050 61 K CA 1.663 57.935 56.287 -0.024 0.000 0.927 61 K CB -0.521 31.940 32.500 -0.066 0.000 0.714 61 K HN 0.045 nan 8.250 nan 0.000 0.447 62 V N -0.392 119.467 119.914 -0.092 0.000 2.307 62 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 62 V C 2.250 178.404 176.094 0.101 0.000 1.045 62 V CA 2.141 64.439 62.300 -0.005 0.000 1.024 62 V CB -1.093 30.726 31.823 -0.007 0.000 0.651 62 V HN 0.528 nan 8.190 nan 0.000 0.449 63 G N -0.355 108.524 108.800 0.132 0.000 2.440 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 63 G C 1.278 176.330 174.900 0.254 0.000 1.154 63 G CA 1.157 46.401 45.100 0.239 0.000 0.767 63 G HN 0.481 nan 8.290 nan 0.000 0.552 64 D N 0.778 121.270 120.400 0.154 0.000 2.144 64 D HA -0.017 4.622 4.640 -0.000 0.000 0.199 64 D C 2.825 179.195 176.300 0.117 0.000 0.984 64 D CA 1.163 55.244 54.000 0.135 0.000 0.834 64 D CB -0.410 40.441 40.800 0.084 0.000 0.955 64 D HN 0.292 nan 8.370 nan 0.000 0.465 65 A N 0.404 123.279 122.820 0.090 0.000 1.902 65 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 65 A C 2.393 180.003 177.584 0.044 0.000 1.181 65 A CA 0.904 52.974 52.037 0.056 0.000 0.623 65 A CB -0.723 18.306 19.000 0.049 0.000 0.818 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.889 120.375 121.223 0.068 0.000 1.994 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 66 L C 2.788 179.571 176.870 -0.145 0.000 1.071 66 L CA 1.886 56.710 54.840 -0.026 0.000 0.745 66 L CB -0.992 41.053 42.059 -0.023 0.000 0.892 66 L HN 0.324 nan 8.230 nan 0.000 0.431 67 T N 0.493 115.081 114.554 0.056 0.000 2.822 67 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 67 T C 1.838 176.565 174.700 0.045 0.000 1.064 67 T CA 1.026 63.205 62.100 0.132 0.000 1.131 67 T CB -0.191 68.950 68.868 0.456 0.000 0.858 67 T HN 0.183 nan 8.240 nan 0.000 0.483 68 L N 1.158 122.410 121.223 0.049 0.000 2.027 68 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 68 L C 2.611 179.504 176.870 0.038 0.000 1.074 68 L CA 2.168 57.028 54.840 0.032 0.000 0.745 68 L CB -1.319 40.735 42.059 -0.008 0.000 0.898 68 L HN 0.285 nan 8.230 nan 0.000 0.433 69 A N -0.763 122.071 122.820 0.023 0.000 2.014 69 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 69 A C 2.211 179.845 177.584 0.083 0.000 1.163 69 A CA 1.333 53.420 52.037 0.083 0.000 0.652 69 A CB -0.610 18.460 19.000 0.117 0.000 0.808 69 A HN 0.352 nan 8.150 nan 0.000 0.449 70 V N -0.391 119.470 119.914 -0.089 0.000 2.626 70 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 70 V C 2.427 178.465 176.094 -0.093 0.000 1.067 70 V CA 1.721 63.855 62.300 -0.277 0.000 1.081 70 V CB -0.887 30.642 31.823 -0.491 0.000 0.686 70 V HN 0.606 nan 8.190 nan 0.000 0.468 71 G N -1.653 107.181 108.800 0.057 0.000 3.042 71 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.212 71 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.212 71 G C 0.374 175.230 174.900 -0.073 0.000 1.166 71 G CA 0.003 45.138 45.100 0.058 0.000 0.767 71 G HN 0.659 nan 8.290 nan 0.000 0.546 72 H N -0.880 118.177 119.070 -0.021 0.000 3.038 72 H HA 0.271 4.827 4.556 -0.000 0.000 0.223 72 H C 1.185 176.517 175.328 0.006 0.000 1.400 72 H CA -0.634 55.412 56.048 -0.004 0.000 1.153 72 H CB 0.278 30.043 29.762 0.004 0.000 2.234 72 H HN 0.076 nan 8.280 nan 0.000 0.541 73 L N -0.157 121.105 121.223 0.064 0.000 2.131 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 73 L C 1.225 178.127 176.870 0.053 0.000 1.092 73 L CA 1.383 56.261 54.840 0.064 0.000 0.759 73 L CB 0.066 42.132 42.059 0.012 0.000 0.903 73 L HN 0.275 nan 8.230 nan 0.000 0.435 74 D N -0.492 119.926 120.400 0.030 0.000 2.338 74 D HA -0.017 4.623 4.640 -0.000 0.000 0.239 74 D C -0.043 176.282 176.300 0.041 0.000 1.095 74 D CA 0.697 54.711 54.000 0.024 0.000 0.888 74 D CB -0.046 40.755 40.800 0.000 0.000 0.899 74 D HN 0.205 nan 8.370 nan 0.000 0.525 75 D N -0.687 119.752 120.400 0.066 0.000 3.785 75 D HA 0.008 4.648 4.640 -0.000 0.000 0.241 75 D C 0.986 177.335 176.300 0.082 0.000 1.488 75 D CA -0.172 53.870 54.000 0.071 0.000 0.912 75 D CB -0.453 40.390 40.800 0.072 0.000 1.418 75 D HN -0.086 nan 8.370 nan 0.000 0.749 76 L N 0.479 121.746 121.223 0.073 0.000 2.201 76 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 76 L C -0.703 176.195 176.870 0.046 0.000 1.105 76 L CA 1.006 55.881 54.840 0.059 0.000 0.775 76 L CB -0.876 41.209 42.059 0.044 0.000 0.913 76 L HN 0.220 nan 8.230 nan 0.000 0.440 77 P HA -0.078 nan 4.420 nan 0.000 0.223 77 P C 1.490 178.802 177.300 0.020 0.000 1.151 77 P CA 1.288 64.451 63.100 0.106 0.000 0.787 77 P CB -0.008 31.810 31.700 0.197 0.000 0.788 78 G N -0.312 108.500 108.800 0.021 0.000 2.453 78 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.215 78 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.215 78 G C 1.443 176.328 174.900 -0.025 0.000 1.147 78 G CA 0.686 45.784 45.100 -0.004 0.000 0.802 78 G HN 0.284 nan 8.290 nan 0.000 0.535 79 A N -0.002 122.799 122.820 -0.030 0.000 2.095 79 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 79 A C 1.926 179.463 177.584 -0.078 0.000 1.162 79 A CA 0.307 52.285 52.037 -0.099 0.000 0.753 79 A CB -0.021 18.860 19.000 -0.197 0.000 0.840 79 A HN 0.296 nan 8.150 nan 0.000 0.468 80 L N -1.009 120.189 121.223 -0.042 0.000 2.693 80 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 80 L C 2.099 178.960 176.870 -0.016 0.000 1.127 80 L CA 0.508 55.330 54.840 -0.030 0.000 0.914 80 L CB 0.075 42.113 42.059 -0.034 0.000 1.193 80 L HN 0.350 nan 8.230 nan 0.000 0.502 81 S N 1.237 116.916 115.700 -0.037 0.000 2.428 81 S HA -0.249 4.221 4.470 -0.000 0.000 0.240 81 S C 1.627 176.213 174.600 -0.022 0.000 1.036 81 S CA 2.303 60.464 58.200 -0.064 0.000 1.009 81 S CB -0.180 62.956 63.200 -0.106 0.000 0.803 81 S HN 0.702 nan 8.310 nan 0.000 0.486 82 D N -0.434 119.968 120.400 0.004 0.000 2.216 82 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 82 D C 1.859 178.215 176.300 0.094 0.000 0.960 82 D CA 0.403 54.424 54.000 0.035 0.000 0.861 82 D CB -0.494 40.321 40.800 0.025 0.000 0.985 82 D HN 0.377 nan 8.370 nan 0.000 0.493 83 L N 1.641 122.924 121.223 0.101 0.000 2.201 83 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 83 L C 2.683 179.683 176.870 0.217 0.000 1.105 83 L CA 0.990 55.941 54.840 0.186 0.000 0.775 83 L CB -0.888 41.223 42.059 0.086 0.000 0.913 83 L HN 0.108 nan 8.230 nan 0.000 0.440 84 S N -0.624 115.147 115.700 0.118 0.000 2.383 84 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 84 S C 1.856 176.582 174.600 0.210 0.000 1.026 84 S CA 1.496 59.770 58.200 0.123 0.000 0.981 84 S CB -0.185 63.083 63.200 0.112 0.000 0.818 84 S HN 0.478 nan 8.310 nan 0.000 0.472 85 N N 1.011 119.851 118.700 0.234 0.000 2.216 85 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 85 N C 1.571 177.241 175.510 0.268 0.000 1.017 85 N CA 1.073 54.333 53.050 0.349 0.000 0.861 85 N CB -0.449 38.126 38.487 0.147 0.000 0.986 85 N HN 0.366 nan 8.380 nan 0.000 0.428 86 L N 0.129 121.480 121.223 0.214 0.000 2.027 86 L HA -0.091 4.248 4.340 -0.000 0.000 0.206 86 L C 1.343 178.277 176.870 0.107 0.000 1.074 86 L CA 1.972 56.897 54.840 0.142 0.000 0.745 86 L CB -0.657 41.477 42.059 0.124 0.000 0.898 86 L HN 0.224 nan 8.230 nan 0.000 0.433 87 H N -1.125 118.020 119.070 0.126 0.000 2.512 87 H HA 0.282 4.838 4.556 -0.000 0.000 0.279 87 H C 1.891 177.286 175.328 0.111 0.000 0.999 87 H CA 1.005 57.139 56.048 0.143 0.000 1.283 87 H CB -0.020 29.883 29.762 0.236 0.000 1.421 87 H HN 0.482 nan 8.280 nan 0.000 0.554 88 A N -0.634 122.289 122.820 0.170 0.000 2.055 88 A HA 0.043 4.363 4.320 -0.000 0.000 0.205 88 A C 1.519 179.054 177.584 -0.082 0.000 1.235 88 A CA 0.259 52.303 52.037 0.012 0.000 0.822 88 A CB 0.123 19.068 19.000 -0.092 0.000 0.903 88 A HN 0.345 nan 8.150 nan 0.000 0.473 89 H N -0.715 118.402 119.070 0.077 0.000 2.388 89 H HA 0.145 4.701 4.556 -0.000 0.000 0.304 89 H C 1.786 177.134 175.328 0.034 0.000 1.049 89 H CA 1.532 57.610 56.048 0.050 0.000 1.371 89 H CB 0.261 30.048 29.762 0.041 0.000 1.436 89 H HN 0.369 nan 8.280 nan 0.000 0.544 90 K N 0.402 120.896 120.400 0.157 0.000 2.121 90 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 90 K C 2.246 178.864 176.600 0.031 0.000 1.041 90 K CA 0.231 56.561 56.287 0.072 0.000 0.969 90 K CB 0.214 32.741 32.500 0.045 0.000 0.799 90 K HN 0.002 nan 8.250 nan 0.000 0.456 91 L N 0.245 121.483 121.223 0.024 0.000 2.209 91 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 91 L C 0.123 177.041 176.870 0.080 0.000 1.094 91 L CA 0.307 55.156 54.840 0.014 0.000 0.790 91 L CB -0.120 41.913 42.059 -0.043 0.000 0.932 91 L HN 0.169 nan 8.230 nan 0.000 0.447 92 R N -0.143 120.414 120.500 0.094 0.000 3.333 92 R HA -0.132 4.208 4.340 -0.000 0.000 0.256 92 R C -0.555 175.860 176.300 0.193 0.000 1.010 92 R CA -0.170 55.994 56.100 0.106 0.000 0.680 92 R CB -2.258 28.079 30.300 0.062 0.000 1.102 92 R HN 0.078 nan 8.270 nan 0.000 0.440 93 V N 0.817 120.859 119.914 0.214 0.000 2.637 93 V HA -0.001 4.119 4.120 -0.000 0.000 0.296 93 V C 1.186 177.363 176.094 0.138 0.000 1.046 93 V CA -0.109 62.286 62.300 0.159 0.000 1.066 93 V CB 1.112 32.881 31.823 -0.090 0.000 0.968 93 V HN 0.192 nan 8.190 nan 0.000 0.483 94 D N 6.940 127.402 120.400 0.104 0.000 2.417 94 D HA 0.082 4.721 4.640 -0.000 0.000 0.250 94 D C -1.180 175.177 176.300 0.094 0.000 1.166 94 D CA -1.480 52.577 54.000 0.095 0.000 0.881 94 D CB 1.877 42.736 40.800 0.100 0.000 1.164 94 D HN 0.322 nan 8.370 nan 0.000 0.467 95 P HA -0.131 nan 4.420 nan 0.000 0.221 95 P C 1.458 178.855 177.300 0.161 0.000 1.145 95 P CA 0.439 63.675 63.100 0.228 0.000 0.795 95 P CB 0.419 32.166 31.700 0.079 0.000 0.775 96 V N 0.709 120.656 119.914 0.056 0.000 2.809 96 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 96 V C 2.300 178.356 176.094 -0.063 0.000 1.080 96 V CA 1.402 63.703 62.300 0.001 0.000 1.102 96 V CB -1.233 30.586 31.823 -0.007 0.000 0.705 96 V HN 0.176 nan 8.190 nan 0.000 0.475 97 N N -0.280 118.348 118.700 -0.121 0.000 2.396 97 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 97 N C 1.617 176.929 175.510 -0.331 0.000 1.028 97 N CA 1.078 53.958 53.050 -0.283 0.000 0.893 97 N CB -0.158 38.061 38.487 -0.446 0.000 0.967 97 N HN 0.429 nan 8.380 nan 0.000 0.440 98 F N 1.904 121.763 119.950 -0.151 0.000 2.259 98 F HA 0.020 4.547 4.527 0.000 0.000 0.298 98 F C 2.203 177.929 175.800 -0.124 0.000 1.088 98 F CA 0.893 58.815 58.000 -0.130 0.000 1.358 98 F CB 0.052 38.981 39.000 -0.118 0.000 1.040 98 F HN -0.071 nan 8.300 nan 0.000 0.505 99 K N 0.111 120.532 120.400 0.035 0.000 2.148 99 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 99 K C 1.967 178.515 176.600 -0.086 0.000 1.050 99 K CA 1.099 57.375 56.287 -0.019 0.000 0.942 99 K CB -0.344 32.130 32.500 -0.043 0.000 0.724 99 K HN 0.322 nan 8.250 nan 0.000 0.446 100 L N 0.518 121.608 121.223 -0.221 0.000 2.044 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 100 L C 2.426 179.141 176.870 -0.258 0.000 1.075 100 L CA 0.481 55.062 54.840 -0.432 0.000 0.747 100 L CB -0.508 41.094 42.059 -0.761 0.000 0.903 100 L HN 0.120 nan 8.230 nan 0.000 0.435 101 L N -0.491 120.615 121.223 -0.195 0.000 2.093 101 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 101 L C 2.542 179.405 176.870 -0.012 0.000 1.085 101 L CA 1.637 56.415 54.840 -0.103 0.000 0.755 101 L CB -0.580 41.410 42.059 -0.114 0.000 0.904 101 L HN 0.052 nan 8.230 nan 0.000 0.435 102 S N -1.260 114.451 115.700 0.019 0.000 2.368 102 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 102 S C 1.953 176.614 174.600 0.102 0.000 1.030 102 S CA 1.427 59.667 58.200 0.068 0.000 0.999 102 S CB -0.521 62.718 63.200 0.065 0.000 0.844 102 S HN 0.782 nan 8.310 nan 0.000 0.459 103 H N 0.324 119.395 119.070 0.002 0.000 2.353 103 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 103 H C 2.080 177.439 175.328 0.052 0.000 1.090 103 H CA 1.696 57.765 56.048 0.035 0.000 1.327 103 H CB -0.733 29.023 29.762 -0.010 0.000 1.383 103 H HN 0.364 nan 8.280 nan 0.000 0.508 104 C N -0.100 119.120 119.300 -0.134 0.000 2.446 104 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 104 C C 2.763 177.705 174.990 -0.080 0.000 1.366 104 C CA 0.620 59.559 59.018 -0.131 0.000 1.763 104 C CB -1.131 26.615 27.740 0.009 0.000 1.929 104 C HN 0.590 nan 8.230 nan 0.000 0.509 105 L N 0.487 121.704 121.223 -0.010 0.000 2.072 105 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 105 L C 2.236 179.117 176.870 0.019 0.000 1.079 105 L CA 1.801 56.672 54.840 0.051 0.000 0.752 105 L CB -0.670 41.465 42.059 0.127 0.000 0.906 105 L HN 0.274 nan 8.230 nan 0.000 0.436 106 L N -1.363 119.876 121.223 0.026 0.000 2.201 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 106 L C 2.344 179.073 176.870 -0.234 0.000 1.105 106 L CA 1.003 55.860 54.840 0.029 0.000 0.775 106 L CB -0.547 41.650 42.059 0.230 0.000 0.913 106 L HN 0.214 nan 8.230 nan 0.000 0.440 107 S N -0.973 114.574 115.700 -0.256 0.000 2.406 107 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 107 S C 1.998 176.416 174.600 -0.303 0.000 1.020 107 S CA 1.490 59.507 58.200 -0.306 0.000 0.965 107 S CB -0.144 62.878 63.200 -0.298 0.000 0.798 107 S HN 0.425 nan 8.310 nan 0.000 0.488 108 T N 3.034 117.449 114.554 -0.232 0.000 2.668 108 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 108 T C 1.786 176.291 174.700 -0.324 0.000 1.045 108 T CA 1.075 63.049 62.100 -0.210 0.000 1.152 108 T CB -0.547 68.254 68.868 -0.112 0.000 0.864 108 T HN 0.179 nan 8.240 nan 0.000 0.419 109 L N 1.092 122.099 121.223 -0.359 0.000 2.081 109 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 109 L C 2.870 179.410 176.870 -0.550 0.000 1.080 109 L CA 1.528 56.126 54.840 -0.403 0.000 0.754 109 L CB -0.675 41.258 42.059 -0.211 0.000 0.893 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 A N -0.853 121.470 122.820 -0.829 0.000 1.933 110 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 110 A C 2.336 179.664 177.584 -0.427 0.000 1.175 110 A CA 1.786 53.346 52.037 -0.795 0.000 0.628 110 A CB -0.801 17.735 19.000 -0.774 0.000 0.814 110 A HN 0.203 nan 8.150 nan 0.000 0.444 111 V N -0.516 119.139 119.914 -0.432 0.000 2.515 111 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 111 V C 2.121 177.905 176.094 -0.516 0.000 1.058 111 V CA 1.851 63.876 62.300 -0.458 0.000 1.064 111 V CB -0.897 30.586 31.823 -0.567 0.000 0.675 111 V HN 0.668 nan 8.190 nan 0.000 0.461 112 H N -1.186 117.723 119.070 -0.268 0.000 2.654 112 H HA 0.361 4.917 4.556 -0.000 0.000 0.264 112 H C 0.832 176.091 175.328 -0.116 0.000 0.954 112 H CA 0.491 56.416 56.048 -0.205 0.000 1.199 112 H CB 0.815 30.372 29.762 -0.342 0.000 1.446 112 H HN 0.327 nan 8.280 nan 0.000 0.516 113 L N 2.279 123.483 121.223 -0.031 0.000 3.025 113 L HA 0.189 4.529 4.340 -0.000 0.000 0.307 113 L C -1.631 175.259 176.870 0.034 0.000 1.303 113 L CA -0.968 53.891 54.840 0.032 0.000 0.817 113 L CB 1.358 43.462 42.059 0.075 0.000 1.227 113 L HN -0.085 nan 8.230 nan 0.000 0.571 114 P HA -0.208 nan 4.420 nan 0.000 0.218 114 P C 0.622 177.960 177.300 0.063 0.000 1.147 114 P CA 1.524 64.628 63.100 0.006 0.000 0.827 114 P CB 0.272 31.955 31.700 -0.030 0.000 0.778 115 N N -0.591 118.145 118.700 0.059 0.000 2.392 115 N HA -0.022 4.718 4.740 -0.000 0.000 0.177 115 N C 1.236 176.791 175.510 0.075 0.000 1.066 115 N CA 0.681 53.767 53.050 0.060 0.000 0.895 115 N CB -0.109 38.403 38.487 0.042 0.000 0.988 115 N HN 0.290 nan 8.380 nan 0.000 0.457 116 D N -0.426 120.035 120.400 0.102 0.000 2.355 116 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 116 D C -0.003 176.381 176.300 0.138 0.000 1.010 116 D CA -0.041 54.022 54.000 0.105 0.000 0.875 116 D CB 0.130 40.994 40.800 0.106 0.000 0.966 116 D HN 0.064 nan 8.370 nan 0.000 0.512 117 F N 3.536 123.488 119.950 0.003 0.000 2.626 117 F HA 0.022 4.549 4.527 -0.000 0.000 0.374 117 F C 0.920 176.719 175.800 -0.002 0.000 1.184 117 F CA -0.333 57.661 58.000 -0.009 0.000 1.339 117 F CB -0.686 38.279 39.000 -0.059 0.000 1.730 117 F HN -0.276 nan 8.300 nan 0.000 0.650 118 T N 0.813 115.314 114.554 -0.087 0.000 2.899 118 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 118 T C -1.482 173.124 174.700 -0.157 0.000 1.033 118 T CA -1.631 60.424 62.100 -0.075 0.000 1.084 118 T CB 1.437 70.286 68.868 -0.031 0.000 0.979 118 T HN 0.116 nan 8.240 nan 0.000 0.532 119 P HA -0.108 nan 4.420 nan 0.000 0.217 119 P C 1.625 178.901 177.300 -0.040 0.000 1.151 119 P CA 1.675 64.761 63.100 -0.023 0.000 0.849 119 P CB -0.254 31.456 31.700 0.016 0.000 0.787 120 A N -0.879 121.914 122.820 -0.045 0.000 1.930 120 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 120 A C 2.217 179.771 177.584 -0.050 0.000 1.175 120 A CA 1.641 53.655 52.037 -0.038 0.000 0.627 120 A CB -1.570 17.416 19.000 -0.024 0.000 0.815 120 A HN 0.066 nan 8.150 nan 0.000 0.443 121 V N -0.750 119.111 119.914 -0.088 0.000 2.667 121 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 121 V C 2.291 178.311 176.094 -0.124 0.000 1.065 121 V CA 1.953 64.198 62.300 -0.091 0.000 1.083 121 V CB -1.145 30.617 31.823 -0.102 0.000 0.692 121 V HN 0.811 nan 8.190 nan 0.000 0.468 122 H N 0.507 119.332 119.070 -0.408 0.000 2.326 122 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 122 H C 2.315 177.571 175.328 -0.119 0.000 1.081 122 H CA 1.273 57.069 56.048 -0.421 0.000 1.334 122 H CB 0.186 29.666 29.762 -0.470 0.000 1.385 122 H HN 0.421 nan 8.280 nan 0.000 0.504 123 A N 0.066 122.842 122.820 -0.074 0.000 1.933 123 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 123 A C 2.556 180.130 177.584 -0.018 0.000 1.175 123 A CA 1.770 53.753 52.037 -0.091 0.000 0.628 123 A CB -0.558 18.399 19.000 -0.070 0.000 0.814 123 A HN 0.447 nan 8.150 nan 0.000 0.444 124 S N -0.321 115.387 115.700 0.013 0.000 2.357 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 124 S C 1.825 176.503 174.600 0.129 0.000 1.031 124 S CA 1.212 59.443 58.200 0.052 0.000 0.982 124 S CB -0.420 62.801 63.200 0.034 0.000 0.853 124 S HN 0.479 nan 8.310 nan 0.000 0.458 125 L N 1.362 122.683 121.223 0.163 0.000 2.083 125 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 125 L C 2.330 179.361 176.870 0.268 0.000 1.083 125 L CA 1.549 56.566 54.840 0.294 0.000 0.752 125 L CB -0.485 41.771 42.059 0.329 0.000 0.899 125 L HN 0.328 nan 8.230 nan 0.000 0.433 126 D N -0.190 120.314 120.400 0.173 0.000 2.117 126 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 126 D C 2.143 178.477 176.300 0.056 0.000 0.987 126 D CA 1.385 55.449 54.000 0.106 0.000 0.829 126 D CB 0.180 40.992 40.800 0.020 0.000 0.961 126 D HN 0.145 nan 8.370 nan 0.000 0.460 127 K N -0.681 119.755 120.400 0.060 0.000 2.025 127 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 127 K C 2.092 178.728 176.600 0.061 0.000 1.049 127 K CA 0.981 57.291 56.287 0.040 0.000 0.933 127 K CB -0.429 32.095 32.500 0.040 0.000 0.714 127 K HN 0.210 nan 8.250 nan 0.000 0.438 128 F N 2.355 122.296 119.950 -0.014 0.000 2.091 128 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 128 F C 1.765 177.543 175.800 -0.038 0.000 1.103 128 F CA 1.402 59.383 58.000 -0.031 0.000 1.228 128 F CB -0.540 38.441 39.000 -0.032 0.000 0.984 128 F HN -0.106 nan 8.300 nan 0.000 0.477 129 L N -0.349 120.639 121.223 -0.392 0.000 2.079 129 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 129 L C 2.580 179.271 176.870 -0.300 0.000 1.081 129 L CA 1.560 56.127 54.840 -0.455 0.000 0.752 129 L CB -0.839 41.139 42.059 -0.134 0.000 0.896 129 L HN 0.154 nan 8.230 nan 0.000 0.433 130 S N -0.856 114.741 115.700 -0.172 0.000 2.383 130 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 130 S C 2.155 176.649 174.600 -0.175 0.000 1.026 130 S CA 1.379 59.496 58.200 -0.138 0.000 0.981 130 S CB -0.072 63.080 63.200 -0.079 0.000 0.818 130 S HN 0.398 nan 8.310 nan 0.000 0.472 131 S N 1.330 116.924 115.700 -0.176 0.000 2.356 131 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 131 S C 2.009 176.481 174.600 -0.214 0.000 1.032 131 S CA 1.096 59.204 58.200 -0.152 0.000 1.005 131 S CB -0.451 62.699 63.200 -0.082 0.000 0.867 131 S HN 0.335 nan 8.310 nan 0.000 0.449 132 V N 1.700 121.422 119.914 -0.321 0.000 2.407 132 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 132 V C 2.368 178.248 176.094 -0.357 0.000 1.055 132 V CA 1.719 63.816 62.300 -0.338 0.000 1.049 132 V CB -0.769 30.764 31.823 -0.482 0.000 0.662 132 V HN 0.426 nan 8.190 nan 0.000 0.455 133 S N -0.809 114.674 115.700 -0.361 0.000 2.406 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 133 S C 2.075 176.362 174.600 -0.523 0.000 1.020 133 S CA 1.665 59.557 58.200 -0.513 0.000 0.965 133 S CB -0.202 62.826 63.200 -0.286 0.000 0.798 133 S HN 0.651 nan 8.310 nan 0.000 0.488 134 T N 1.765 116.122 114.554 -0.327 0.000 2.851 134 T HA 0.012 4.362 4.350 -0.000 0.000 0.262 134 T C 1.951 176.500 174.700 -0.252 0.000 1.043 134 T CA 0.878 62.821 62.100 -0.261 0.000 1.140 134 T CB -0.237 68.519 68.868 -0.187 0.000 0.872 134 T HN 0.143 nan 8.240 nan 0.000 0.446 135 V N 2.103 121.888 119.914 -0.215 0.000 2.237 135 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 135 V C 2.480 178.497 176.094 -0.127 0.000 1.046 135 V CA 1.489 63.716 62.300 -0.122 0.000 1.007 135 V CB -0.684 31.099 31.823 -0.068 0.000 0.638 135 V HN 0.466 nan 8.190 nan 0.000 0.445 136 L N 0.771 121.838 121.223 -0.260 0.000 2.349 136 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 136 L C 1.978 178.702 176.870 -0.243 0.000 1.130 136 L CA 1.965 56.637 54.840 -0.281 0.000 0.791 136 L CB -1.154 40.611 42.059 -0.490 0.000 0.918 136 L HN 0.618 nan 8.230 nan 0.000 0.444 137 T N -5.728 108.643 114.554 -0.304 0.000 3.129 137 T HA 0.181 4.531 4.350 -0.000 0.000 0.267 137 T C 0.581 175.199 174.700 -0.136 0.000 1.018 137 T CA -0.263 61.719 62.100 -0.198 0.000 0.903 137 T CB 0.357 69.072 68.868 -0.255 0.000 1.067 137 T HN -0.032 nan 8.240 nan 0.000 0.549 138 S N 2.260 117.891 115.700 -0.114 0.000 2.422 138 S HA 0.350 4.820 4.470 -0.000 0.000 0.308 138 S C 0.015 174.624 174.600 0.015 0.000 1.097 138 S CA -0.815 57.307 58.200 -0.129 0.000 1.099 138 S CB 0.884 63.887 63.200 -0.328 0.000 0.976 138 S HN 0.261 nan 8.310 nan 0.000 0.471 139 K N 3.803 124.176 120.400 -0.045 0.000 2.150 139 K HA 0.108 4.428 4.320 -0.000 0.000 0.261 139 K C -0.575 176.144 176.600 0.199 0.000 1.127 139 K CA -0.185 56.091 56.287 -0.019 0.000 0.989 139 K CB 0.085 32.480 32.500 -0.174 0.000 1.475 139 K HN 0.639 nan 8.250 nan 0.000 0.391 140 Y N 0.233 120.560 120.300 0.045 0.000 2.596 140 Y HA 0.200 4.750 4.550 -0.000 0.000 0.316 140 Y C 1.092 177.037 175.900 0.075 0.000 1.156 140 Y CA -0.805 57.321 58.100 0.043 0.000 1.300 140 Y CB -1.438 37.036 38.460 0.025 0.000 1.130 140 Y HN 0.305 nan 8.280 nan 0.000 0.518 141 R N 0.000 120.671 120.500 0.285 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.208 56.100 0.180 0.000 0.921 141 R CB 0.000 30.379 30.300 0.131 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535