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 3fh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSSTDKSNV KAAWDKVGGN VGEYGAEALE RMFLSFPTTK TYFPHFDLAH DATA SEQUENCE GSSQVKAHGK KVGDALTNAV GHIDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA SHLPSDFTPA 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 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 L N 3.153 124.382 121.223 0.011 0.000 2.319 2 L HA 0.530 4.859 4.340 -0.019 0.000 0.280 2 L C 0.766 177.643 176.870 0.012 0.000 1.099 2 L CA 0.303 55.158 54.840 0.024 0.000 0.828 2 L CB 1.399 43.488 42.059 0.050 0.000 1.150 2 L HN 0.553 nan 8.230 nan 0.000 0.442 3 S N 1.386 117.090 115.700 0.008 0.000 2.624 3 S HA 0.181 4.639 4.470 -0.019 0.000 0.263 3 S C 1.164 175.763 174.600 -0.001 0.000 1.287 3 S CA -0.611 57.590 58.200 0.001 0.000 0.990 3 S CB 1.518 64.717 63.200 -0.002 0.000 0.950 3 S HN 0.583 nan 8.310 nan 0.000 0.561 4 S N 1.061 116.759 115.700 -0.005 0.000 2.370 4 S HA -0.115 4.344 4.470 -0.019 0.000 0.226 4 S C 1.959 176.554 174.600 -0.010 0.000 1.033 4 S CA 1.868 60.063 58.200 -0.008 0.000 1.011 4 S CB -1.004 62.192 63.200 -0.008 0.000 0.852 4 S HN 0.865 nan 8.310 nan 0.000 0.457 5 T N 2.231 116.780 114.554 -0.008 0.000 2.746 5 T HA -0.114 4.225 4.350 -0.019 0.000 0.267 5 T C 1.444 176.137 174.700 -0.011 0.000 1.039 5 T CA 1.358 63.452 62.100 -0.009 0.000 1.142 5 T CB -0.522 68.341 68.868 -0.009 0.000 0.866 5 T HN 0.326 nan 8.240 nan 0.000 0.444 6 D N 1.231 121.627 120.400 -0.007 0.000 2.123 6 D HA -0.081 4.548 4.640 -0.019 0.000 0.196 6 D C 2.179 178.466 176.300 -0.023 0.000 0.992 6 D CA 1.154 55.151 54.000 -0.004 0.000 0.833 6 D CB -0.161 40.647 40.800 0.014 0.000 0.954 6 D HN 0.402 nan 8.370 nan 0.000 0.455 7 K N 0.496 120.881 120.400 -0.024 0.000 2.026 7 K HA -0.060 4.249 4.320 -0.019 0.000 0.208 7 K C 2.390 178.955 176.600 -0.058 0.000 1.048 7 K CA 1.098 57.356 56.287 -0.049 0.000 0.929 7 K CB -0.093 32.388 32.500 -0.031 0.000 0.713 7 K HN -0.067 nan 8.250 nan 0.000 0.439 8 S N 1.199 116.879 115.700 -0.034 0.000 2.370 8 S HA -0.166 4.293 4.470 -0.019 0.000 0.226 8 S C 1.631 176.218 174.600 -0.022 0.000 1.033 8 S CA 1.600 59.785 58.200 -0.025 0.000 1.011 8 S CB -0.470 62.721 63.200 -0.015 0.000 0.852 8 S HN 0.360 nan 8.310 nan 0.000 0.457 9 N N 0.531 119.218 118.700 -0.022 0.000 2.084 9 N HA -0.088 4.641 4.740 -0.019 0.000 0.190 9 N C 1.666 177.168 175.510 -0.014 0.000 1.030 9 N CA 1.268 54.311 53.050 -0.012 0.000 0.849 9 N CB -0.209 38.271 38.487 -0.011 0.000 1.012 9 N HN 0.131 nan 8.380 nan 0.000 0.423 10 V N 1.677 121.549 119.914 -0.070 0.000 2.343 10 V HA -0.228 3.881 4.120 -0.019 0.000 0.247 10 V C 2.024 178.066 176.094 -0.086 0.000 1.051 10 V CA 1.629 63.836 62.300 -0.154 0.000 1.036 10 V CB -0.392 31.173 31.823 -0.430 0.000 0.654 10 V HN 0.279 nan 8.190 nan 0.000 0.451 11 K N 0.167 120.518 120.400 -0.081 0.000 2.097 11 K HA -0.108 4.201 4.320 -0.019 0.000 0.206 11 K C 2.304 178.945 176.600 0.068 0.000 1.049 11 K CA 1.371 57.653 56.287 -0.010 0.000 0.933 11 K CB -0.391 32.090 32.500 -0.032 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.636 124.485 122.820 0.047 0.000 1.877 12 A HA -0.131 4.178 4.320 -0.019 0.000 0.216 12 A C 2.401 180.041 177.584 0.093 0.000 1.186 12 A CA 1.877 53.948 52.037 0.058 0.000 0.620 12 A CB -0.735 18.287 19.000 0.036 0.000 0.822 12 A HN 0.325 nan 8.150 nan 0.000 0.443 13 A N -1.727 121.170 122.820 0.128 0.000 1.902 13 A HA -0.192 4.117 4.320 -0.019 0.000 0.217 13 A C 2.157 179.856 177.584 0.192 0.000 1.181 13 A CA 1.282 53.422 52.037 0.172 0.000 0.623 13 A CB -0.862 18.280 19.000 0.235 0.000 0.818 13 A HN 0.802 nan 8.150 nan 0.000 0.443 14 W N 0.275 121.566 121.300 -0.015 0.000 2.402 14 W HA -0.148 4.500 4.660 -0.019 0.000 0.286 14 W C 1.818 178.335 176.519 -0.004 0.000 1.221 14 W CA 1.731 59.069 57.345 -0.012 0.000 1.257 14 W CB -0.178 29.251 29.460 -0.052 0.000 1.120 14 W HN 0.573 nan 8.180 nan 0.000 0.551 15 D N 0.590 121.073 120.400 0.138 0.000 2.116 15 D HA -0.214 4.415 4.640 -0.019 0.000 0.193 15 D C 1.980 178.277 176.300 -0.004 0.000 0.998 15 D CA 1.778 55.810 54.000 0.054 0.000 0.836 15 D CB -0.059 40.773 40.800 0.053 0.000 0.951 15 D HN -0.136 nan 8.370 nan 0.000 0.449 16 K N -0.023 120.378 120.400 0.002 0.000 2.217 16 K HA 0.010 4.319 4.320 -0.019 0.000 0.202 16 K C 2.228 178.794 176.600 -0.056 0.000 1.051 16 K CA 0.232 56.513 56.287 -0.010 0.000 0.952 16 K CB -0.409 32.107 32.500 0.026 0.000 0.736 16 K HN 0.188 nan 8.250 nan 0.000 0.453 17 V N 0.778 120.602 119.914 -0.149 0.000 2.490 17 V HA -0.183 3.926 4.120 -0.019 0.000 0.250 17 V C 1.760 177.678 176.094 -0.294 0.000 1.061 17 V CA 1.608 63.743 62.300 -0.274 0.000 1.064 17 V CB -1.243 30.187 31.823 -0.656 0.000 0.670 17 V HN 0.575 nan 8.190 nan 0.000 0.461 18 G N 0.377 109.048 108.800 -0.214 0.000 2.622 18 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.307 18 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.307 18 G C 0.896 175.685 174.900 -0.185 0.000 1.226 18 G CA 0.283 45.291 45.100 -0.153 0.000 0.997 18 G HN 1.060 nan 8.290 nan 0.000 0.551 19 G N 0.122 108.820 108.800 -0.171 0.000 3.181 19 G HA2 0.306 4.255 3.960 -0.019 0.000 0.219 19 G HA3 0.306 4.255 3.960 -0.019 0.000 0.219 19 G C 0.910 175.662 174.900 -0.245 0.000 1.182 19 G CA 0.961 45.962 45.100 -0.165 0.000 0.791 19 G HN 0.531 nan 8.290 nan 0.000 0.537 20 N N 0.332 118.793 118.700 -0.399 0.000 2.230 20 N HA 0.023 4.752 4.740 -0.019 0.000 0.202 20 N C 2.006 177.055 175.510 -0.769 0.000 1.119 20 N CA -0.044 52.628 53.050 -0.629 0.000 0.851 20 N CB 1.032 38.971 38.487 -0.913 0.000 0.990 20 N HN 0.122 nan 8.380 nan 0.000 0.497 21 V N 0.461 120.078 119.914 -0.496 0.000 2.380 21 V HA -0.192 3.917 4.120 -0.019 0.000 0.251 21 V C 2.496 178.476 176.094 -0.189 0.000 1.063 21 V CA 2.243 64.337 62.300 -0.342 0.000 1.055 21 V CB -1.101 30.631 31.823 -0.151 0.000 0.657 21 V HN 0.314 nan 8.190 nan 0.000 0.455 22 G N -0.707 107.998 108.800 -0.159 0.000 2.408 22 G HA2 -0.263 3.686 3.960 -0.019 0.000 0.217 22 G HA3 -0.263 3.686 3.960 -0.019 0.000 0.217 22 G C 1.541 176.396 174.900 -0.075 0.000 1.150 22 G CA 0.846 45.898 45.100 -0.081 0.000 0.776 22 G HN 0.591 nan 8.290 nan 0.000 0.542 23 E N -0.580 119.530 120.200 -0.150 0.000 2.051 23 E HA -0.164 4.175 4.350 -0.019 0.000 0.192 23 E C 2.125 178.758 176.600 0.055 0.000 0.991 23 E CA 0.811 57.163 56.400 -0.081 0.000 0.799 23 E CB -0.195 29.413 29.700 -0.153 0.000 0.748 23 E HN 0.462 nan 8.360 nan 0.000 0.449 24 Y N 0.261 120.468 120.300 -0.155 0.000 2.242 24 Y HA -0.001 4.537 4.550 -0.019 0.000 0.291 24 Y C 2.492 178.352 175.900 -0.067 0.000 1.137 24 Y CA 0.967 58.977 58.100 -0.149 0.000 1.181 24 Y CB -1.320 37.016 38.460 -0.207 0.000 0.989 24 Y HN 0.177 nan 8.280 nan 0.000 0.527 25 G N -0.180 108.685 108.800 0.109 0.000 2.446 25 G HA2 -0.230 3.719 3.960 -0.019 0.000 0.217 25 G HA3 -0.230 3.719 3.960 -0.019 0.000 0.217 25 G C 1.987 176.915 174.900 0.047 0.000 1.168 25 G CA 1.390 46.530 45.100 0.067 0.000 0.771 25 G HN 0.460 nan 8.290 nan 0.000 0.551 26 A N 0.563 123.415 122.820 0.054 0.000 1.902 26 A HA -0.022 4.287 4.320 -0.019 0.000 0.217 26 A C 2.169 179.793 177.584 0.067 0.000 1.181 26 A CA 2.037 54.114 52.037 0.066 0.000 0.623 26 A CB -0.458 18.579 19.000 0.061 0.000 0.818 26 A HN 0.502 nan 8.150 nan 0.000 0.443 27 E N -0.118 120.127 120.200 0.075 0.000 2.072 27 E HA -0.102 4.237 4.350 -0.019 0.000 0.191 27 E C 2.127 178.739 176.600 0.020 0.000 0.985 27 E CA 0.980 57.423 56.400 0.072 0.000 0.801 27 E CB -0.263 29.498 29.700 0.101 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.114 123.935 122.820 0.002 0.000 1.908 28 A HA -0.176 4.133 4.320 -0.019 0.000 0.218 28 A C 2.201 179.723 177.584 -0.102 0.000 1.181 28 A CA 1.312 53.325 52.037 -0.041 0.000 0.627 28 A CB -0.741 18.246 19.000 -0.020 0.000 0.818 28 A HN 0.314 nan 8.150 nan 0.000 0.445 29 L N -0.864 120.284 121.223 -0.125 0.000 2.012 29 L HA -0.238 4.090 4.340 -0.019 0.000 0.210 29 L C 2.697 179.366 176.870 -0.335 0.000 1.073 29 L CA 1.982 56.628 54.840 -0.322 0.000 0.748 29 L CB -0.545 41.412 42.059 -0.171 0.000 0.891 29 L HN 0.579 nan 8.230 nan 0.000 0.431 30 E N 0.321 120.504 120.200 -0.028 0.000 2.077 30 E HA -0.241 4.098 4.350 -0.019 0.000 0.193 30 E C 2.373 178.998 176.600 0.042 0.000 0.989 30 E CA 1.148 57.613 56.400 0.108 0.000 0.800 30 E CB 0.095 29.885 29.700 0.149 0.000 0.746 30 E HN 0.380 nan 8.360 nan 0.000 0.452 31 R N -0.017 120.472 120.500 -0.018 0.000 2.081 31 R HA -0.134 4.195 4.340 -0.019 0.000 0.235 31 R C 2.537 178.823 176.300 -0.024 0.000 1.131 31 R CA 1.674 57.756 56.100 -0.031 0.000 0.960 31 R CB -0.334 29.940 30.300 -0.044 0.000 0.856 31 R HN 0.333 nan 8.270 nan 0.000 0.436 32 M N 0.076 119.636 119.600 -0.067 0.000 2.086 32 M HA -0.159 4.310 4.480 -0.019 0.000 0.261 32 M C 1.426 177.755 176.300 0.048 0.000 1.067 32 M CA 1.792 57.095 55.300 0.006 0.000 1.116 32 M CB -0.033 32.434 32.600 -0.222 0.000 1.348 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.219 120.210 119.950 0.068 0.000 2.171 33 F HA -0.195 4.323 4.527 -0.016 0.000 0.300 33 F C 2.122 177.938 175.800 0.027 0.000 1.090 33 F CA 1.053 59.081 58.000 0.046 0.000 1.293 33 F CB -1.136 37.863 39.000 -0.002 0.000 1.013 33 F HN 0.198 nan 8.300 nan 0.000 0.486 34 L N -1.011 120.300 121.223 0.147 0.000 2.127 34 L HA -0.028 4.300 4.340 -0.019 0.000 0.203 34 L C 2.339 179.165 176.870 -0.072 0.000 1.080 34 L CA 1.528 56.392 54.840 0.041 0.000 0.768 34 L CB -0.926 41.140 42.059 0.012 0.000 0.924 34 L HN -0.077 nan 8.230 nan 0.000 0.444 35 S N -0.872 114.698 115.700 -0.216 0.000 2.387 35 S HA 0.042 4.501 4.470 -0.019 0.000 0.226 35 S C 0.171 174.337 174.600 -0.725 0.000 1.026 35 S CA 0.796 58.644 58.200 -0.586 0.000 0.972 35 S CB -0.209 62.402 63.200 -0.982 0.000 0.814 35 S HN 0.322 nan 8.310 nan 0.000 0.477 36 F N 0.527 120.521 119.950 0.074 0.000 2.550 36 F HA 0.402 4.928 4.527 -0.001 0.000 0.348 36 F C -2.306 173.566 175.800 0.119 0.000 1.219 36 F CA -2.484 55.566 58.000 0.082 0.000 1.203 36 F CB 0.893 39.935 39.000 0.071 0.000 1.436 36 F HN -0.053 nan 8.300 nan 0.000 0.541 37 P HA -0.173 nan 4.420 nan 0.000 0.220 37 P C 1.797 179.217 177.300 0.199 0.000 1.144 37 P CA 1.648 64.855 63.100 0.179 0.000 0.800 37 P CB -0.108 31.657 31.700 0.108 0.000 0.772 38 T N -3.817 110.863 114.554 0.209 0.000 2.962 38 T HA -0.146 4.193 4.350 -0.019 0.000 0.270 38 T C 1.689 176.544 174.700 0.259 0.000 1.088 38 T CA 1.824 64.038 62.100 0.189 0.000 1.127 38 T CB -1.741 67.223 68.868 0.160 0.000 0.883 38 T HN 0.240 nan 8.240 nan 0.000 0.493 39 T N 0.119 114.875 114.554 0.338 0.000 2.962 39 T HA 0.042 4.381 4.350 -0.019 0.000 0.270 39 T C 1.797 176.848 174.700 0.585 0.000 1.088 39 T CA 0.594 62.966 62.100 0.453 0.000 1.127 39 T CB -0.466 68.615 68.868 0.355 0.000 0.883 39 T HN 0.447 nan 8.240 nan 0.000 0.493 40 K N 1.365 122.025 120.400 0.432 0.000 2.280 40 K HA -0.081 4.228 4.320 -0.019 0.000 0.202 40 K C 2.578 179.297 176.600 0.197 0.000 1.047 40 K CA 1.667 58.091 56.287 0.229 0.000 0.942 40 K CB -0.539 31.996 32.500 0.059 0.000 0.739 40 K HN 0.702 nan 8.250 nan 0.000 0.457 41 T N -2.014 112.645 114.554 0.175 0.000 3.051 41 T HA -0.120 4.219 4.350 -0.019 0.000 0.269 41 T C 1.514 176.172 174.700 -0.070 0.000 1.127 41 T CA 0.722 62.835 62.100 0.022 0.000 1.107 41 T CB -0.296 68.535 68.868 -0.061 0.000 0.898 41 T HN 0.184 nan 8.240 nan 0.000 0.517 42 Y N 0.140 120.483 120.300 0.071 0.000 2.544 42 Y HA 0.373 4.913 4.550 -0.018 0.000 0.286 42 Y C 0.448 176.092 175.900 -0.427 0.000 1.141 42 Y CA -0.382 57.628 58.100 -0.150 0.000 1.299 42 Y CB 0.094 38.431 38.460 -0.205 0.000 1.030 42 Y HN 0.251 nan 8.280 nan 0.000 0.543 43 F N 0.236 120.170 119.950 -0.025 0.000 2.679 43 F HA 0.340 4.854 4.527 -0.022 0.000 0.354 43 F C -1.824 173.852 175.800 -0.208 0.000 1.423 43 F CA -2.350 55.449 58.000 -0.334 0.000 1.141 43 F CB 0.541 39.114 39.000 -0.713 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.145 nan 4.420 nan 0.000 0.226 44 P C 0.780 178.180 177.300 0.167 0.000 1.153 44 P CA 1.463 64.632 63.100 0.115 0.000 0.777 44 P CB -0.282 31.476 31.700 0.096 0.000 0.794 45 H N -4.300 114.856 119.070 0.142 0.000 2.539 45 H HA 0.285 4.829 4.556 -0.020 0.000 0.269 45 H C 0.172 175.696 175.328 0.327 0.000 0.980 45 H CA -0.616 55.548 56.048 0.193 0.000 1.152 45 H CB -0.556 29.313 29.762 0.178 0.000 1.407 45 H HN -0.071 nan 8.280 nan 0.000 0.564 46 F N 1.705 121.491 119.950 -0.273 0.000 2.397 46 F HA 0.224 4.742 4.527 -0.015 0.000 0.331 46 F C 0.251 175.966 175.800 -0.141 0.000 1.090 46 F CA -1.817 56.051 58.000 -0.220 0.000 1.065 46 F CB 1.285 40.121 39.000 -0.273 0.000 1.184 46 F HN 0.104 nan 8.300 nan 0.000 0.499 47 D N 2.762 123.144 120.400 -0.031 0.000 2.316 47 D HA 0.216 4.845 4.640 -0.019 0.000 0.245 47 D C 0.122 176.399 176.300 -0.038 0.000 1.171 47 D CA 0.193 54.170 54.000 -0.040 0.000 0.856 47 D CB 0.549 41.312 40.800 -0.063 0.000 1.090 47 D HN 0.475 nan 8.370 nan 0.000 0.476 48 L N 2.751 123.938 121.223 -0.060 0.000 2.818 48 L HA 0.376 4.704 4.340 -0.019 0.000 0.243 48 L C 0.947 177.798 176.870 -0.033 0.000 1.185 48 L CA -0.502 54.270 54.840 -0.113 0.000 0.988 48 L CB 0.037 41.910 42.059 -0.311 0.000 1.292 48 L HN 0.349 nan 8.230 nan 0.000 0.519 49 A N -0.635 122.181 122.820 -0.007 0.000 2.425 49 A HA 0.088 4.397 4.320 -0.019 0.000 0.242 49 A C -0.034 177.590 177.584 0.066 0.000 1.077 49 A CA -0.170 51.887 52.037 0.033 0.000 0.781 49 A CB -0.116 18.895 19.000 0.018 0.000 1.020 49 A HN 0.449 nan 8.150 nan 0.000 0.494 50 H N 0.387 119.469 119.070 0.020 0.000 3.094 50 H HA 0.309 4.853 4.556 -0.019 0.000 0.320 50 H C 1.356 176.697 175.328 0.021 0.000 1.000 50 H CA 1.431 57.496 56.048 0.029 0.000 1.413 50 H CB 0.171 29.947 29.762 0.023 0.000 1.405 50 H HN 1.588 nan 8.280 nan 0.000 0.586 51 G N 3.558 112.027 108.800 -0.552 0.000 2.160 51 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.251 51 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.251 51 G C 0.354 175.141 174.900 -0.188 0.000 1.008 51 G CA 0.545 45.374 45.100 -0.451 0.000 0.724 51 G HN 1.105 nan 8.290 nan 0.000 0.514 52 S N -0.281 115.352 115.700 -0.111 0.000 2.585 52 S HA 0.572 5.031 4.470 -0.019 0.000 0.273 52 S C 1.886 176.443 174.600 -0.073 0.000 1.339 52 S CA 0.813 58.966 58.200 -0.077 0.000 1.028 52 S CB 1.511 64.674 63.200 -0.061 0.000 0.906 52 S HN 1.511 nan 8.310 nan 0.000 0.528 53 S N 2.355 118.007 115.700 -0.080 0.000 2.383 53 S HA -0.170 4.289 4.470 -0.019 0.000 0.227 53 S C 1.763 176.309 174.600 -0.089 0.000 1.026 53 S CA 0.955 59.111 58.200 -0.073 0.000 0.981 53 S CB -0.738 62.420 63.200 -0.069 0.000 0.818 53 S HN 0.834 nan 8.310 nan 0.000 0.472 54 Q N 0.525 120.225 119.800 -0.167 0.000 2.119 54 Q HA -0.017 4.312 4.340 -0.019 0.000 0.201 54 Q C 2.297 178.224 176.000 -0.122 0.000 0.972 54 Q CA 1.561 57.173 55.803 -0.318 0.000 0.847 54 Q CB -0.337 27.968 28.738 -0.721 0.000 0.903 54 Q HN 0.517 nan 8.270 nan 0.000 0.433 55 V N 0.954 120.876 119.914 0.013 0.000 2.453 55 V HA -0.236 3.873 4.120 -0.019 0.000 0.247 55 V C 2.199 178.380 176.094 0.146 0.000 1.048 55 V CA 1.700 64.112 62.300 0.187 0.000 1.049 55 V CB -0.463 31.467 31.823 0.177 0.000 0.672 55 V HN 0.308 nan 8.190 nan 0.000 0.457 56 K N 0.695 121.131 120.400 0.060 0.000 2.032 56 K HA -0.201 4.108 4.320 -0.019 0.000 0.209 56 K C 2.190 178.827 176.600 0.062 0.000 1.048 56 K CA 1.742 58.054 56.287 0.041 0.000 0.927 56 K CB -0.363 32.137 32.500 -0.000 0.000 0.712 56 K HN 0.406 nan 8.250 nan 0.000 0.441 57 A N 0.312 123.172 122.820 0.066 0.000 1.902 57 A HA -0.213 4.096 4.320 -0.019 0.000 0.217 57 A C 2.004 179.685 177.584 0.162 0.000 1.181 57 A CA 1.942 54.031 52.037 0.086 0.000 0.623 57 A CB -0.925 18.111 19.000 0.059 0.000 0.818 57 A HN 0.599 nan 8.150 nan 0.000 0.443 58 H N -0.347 118.810 119.070 0.144 0.000 2.357 58 H HA 0.013 4.557 4.556 -0.020 0.000 0.301 58 H C 2.164 177.593 175.328 0.168 0.000 1.082 58 H CA 1.640 57.824 56.048 0.226 0.000 1.342 58 H CB -0.598 29.407 29.762 0.405 0.000 1.389 58 H HN 0.340 nan 8.280 nan 0.000 0.511 59 G N 0.408 109.259 108.800 0.085 0.000 2.469 59 G HA2 -0.344 3.605 3.960 -0.019 0.000 0.220 59 G HA3 -0.344 3.605 3.960 -0.019 0.000 0.220 59 G C 1.716 176.611 174.900 -0.009 0.000 1.136 59 G CA 0.932 46.038 45.100 0.009 0.000 0.759 59 G HN 0.459 nan 8.290 nan 0.000 0.562 60 K N 0.383 120.791 120.400 0.013 0.000 2.103 60 K HA -0.014 4.295 4.320 -0.019 0.000 0.204 60 K C 2.452 179.064 176.600 0.020 0.000 1.052 60 K CA 0.906 57.202 56.287 0.015 0.000 0.945 60 K CB -0.110 32.404 32.500 0.023 0.000 0.722 60 K HN 0.151 nan 8.250 nan 0.000 0.443 61 K N 0.382 120.787 120.400 0.009 0.000 2.025 61 K HA -0.093 4.216 4.320 -0.019 0.000 0.207 61 K C 2.103 178.702 176.600 -0.003 0.000 1.049 61 K CA 1.337 57.636 56.287 0.019 0.000 0.933 61 K CB -0.212 32.324 32.500 0.059 0.000 0.714 61 K HN 0.014 nan 8.250 nan 0.000 0.438 62 V N 1.141 120.996 119.914 -0.098 0.000 2.287 62 V HA -0.216 3.893 4.120 -0.019 0.000 0.248 62 V C 2.509 178.641 176.094 0.063 0.000 1.053 62 V CA 2.254 64.526 62.300 -0.046 0.000 1.027 62 V CB -1.185 30.568 31.823 -0.117 0.000 0.646 62 V HN 0.485 nan 8.190 nan 0.000 0.447 63 G N -0.235 108.612 108.800 0.077 0.000 2.446 63 G HA2 -0.281 3.668 3.960 -0.019 0.000 0.217 63 G HA3 -0.281 3.668 3.960 -0.019 0.000 0.217 63 G C 1.250 176.268 174.900 0.197 0.000 1.168 63 G CA 1.140 46.336 45.100 0.160 0.000 0.771 63 G HN 0.506 nan 8.290 nan 0.000 0.551 64 D N 0.920 121.396 120.400 0.127 0.000 2.178 64 D HA -0.023 4.606 4.640 -0.019 0.000 0.201 64 D C 2.784 179.163 176.300 0.131 0.000 0.980 64 D CA 1.135 55.212 54.000 0.128 0.000 0.842 64 D CB -0.410 40.442 40.800 0.087 0.000 0.948 64 D HN 0.318 nan 8.370 nan 0.000 0.472 65 A N 0.570 123.457 122.820 0.113 0.000 1.902 65 A HA -0.109 4.200 4.320 -0.019 0.000 0.217 65 A C 2.366 180.011 177.584 0.102 0.000 1.181 65 A CA 0.829 52.923 52.037 0.095 0.000 0.623 65 A CB -0.706 18.344 19.000 0.084 0.000 0.818 65 A HN 0.209 nan 8.150 nan 0.000 0.443 66 L N -0.794 120.515 121.223 0.143 0.000 2.093 66 L HA -0.145 4.184 4.340 -0.019 0.000 0.208 66 L C 2.740 179.625 176.870 0.025 0.000 1.085 66 L CA 1.639 56.556 54.840 0.129 0.000 0.755 66 L CB -0.848 41.360 42.059 0.249 0.000 0.904 66 L HN 0.328 nan 8.230 nan 0.000 0.435 67 T N -0.682 113.981 114.554 0.182 0.000 2.746 67 T HA -0.202 4.137 4.350 -0.019 0.000 0.267 67 T C 1.686 176.436 174.700 0.083 0.000 1.039 67 T CA 1.787 63.985 62.100 0.164 0.000 1.142 67 T CB -0.325 68.737 68.868 0.325 0.000 0.866 67 T HN 0.297 nan 8.240 nan 0.000 0.444 68 N N 1.237 120.007 118.700 0.117 0.000 2.166 68 N HA -0.045 4.684 4.740 -0.019 0.000 0.186 68 N C 1.902 177.523 175.510 0.184 0.000 1.019 68 N CA 1.373 54.515 53.050 0.153 0.000 0.856 68 N CB -0.398 38.142 38.487 0.088 0.000 0.993 68 N HN 0.355 nan 8.380 nan 0.000 0.426 69 A N -0.032 122.858 122.820 0.117 0.000 1.883 69 A HA -0.100 4.209 4.320 -0.019 0.000 0.217 69 A C 2.386 180.068 177.584 0.162 0.000 1.186 69 A CA 1.735 53.866 52.037 0.156 0.000 0.624 69 A CB -0.990 18.110 19.000 0.166 0.000 0.822 69 A HN 0.178 nan 8.150 nan 0.000 0.444 70 V N -0.056 119.844 119.914 -0.023 0.000 2.332 70 V HA -0.206 3.903 4.120 -0.019 0.000 0.248 70 V C 2.728 178.767 176.094 -0.093 0.000 1.055 70 V CA 2.002 64.164 62.300 -0.230 0.000 1.038 70 V CB -1.430 30.061 31.823 -0.553 0.000 0.651 70 V HN 0.627 nan 8.190 nan 0.000 0.450 71 G N -1.526 107.263 108.800 -0.018 0.000 2.598 71 G HA2 -0.165 3.784 3.960 -0.019 0.000 0.215 71 G HA3 -0.165 3.784 3.960 -0.019 0.000 0.215 71 G C 0.773 175.516 174.900 -0.261 0.000 1.131 71 G CA 0.478 45.524 45.100 -0.089 0.000 0.785 71 G HN 0.688 nan 8.290 nan 0.000 0.539 72 H N -1.292 117.781 119.070 0.004 0.000 2.562 72 H HA 0.328 4.872 4.556 -0.019 0.000 0.249 72 H C 1.322 176.664 175.328 0.024 0.000 1.195 72 H CA -0.645 55.412 56.048 0.015 0.000 0.938 72 H CB 0.478 30.254 29.762 0.023 0.000 1.891 72 H HN 0.208 nan 8.280 nan 0.000 0.595 73 I N 0.101 120.719 120.570 0.080 0.000 2.756 73 I HA -0.195 3.964 4.170 -0.019 0.000 0.262 73 I C 0.883 177.038 176.117 0.063 0.000 1.225 73 I CA 1.218 62.569 61.300 0.085 0.000 1.472 73 I CB 0.309 38.324 38.000 0.025 0.000 1.094 73 I HN 0.289 nan 8.210 nan 0.000 0.454 74 D N 0.542 120.968 120.400 0.044 0.000 2.269 74 D HA -0.088 4.541 4.640 -0.019 0.000 0.208 74 D C 0.350 176.671 176.300 0.036 0.000 0.963 74 D CA 1.052 55.071 54.000 0.030 0.000 0.864 74 D CB -0.038 40.772 40.800 0.017 0.000 0.936 74 D HN 0.303 nan 8.370 nan 0.000 0.505 75 D N -0.286 120.149 120.400 0.058 0.000 2.586 75 D HA 0.124 4.753 4.640 -0.019 0.000 0.254 75 D C 1.013 177.343 176.300 0.050 0.000 1.248 75 D CA -0.216 53.811 54.000 0.045 0.000 0.843 75 D CB 0.115 40.946 40.800 0.052 0.000 1.332 75 D HN -0.101 nan 8.370 nan 0.000 0.523 76 L N 1.815 123.054 121.223 0.026 0.000 2.056 76 L HA 0.044 4.373 4.340 -0.019 0.000 0.207 76 L C -0.623 176.250 176.870 0.006 0.000 1.078 76 L CA 0.960 55.808 54.840 0.014 0.000 0.749 76 L CB -1.086 40.960 42.059 -0.021 0.000 0.901 76 L HN 0.276 nan 8.230 nan 0.000 0.433 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 1.583 178.957 177.300 0.123 0.000 1.150 77 P CA 1.677 64.766 63.100 -0.020 0.000 0.837 77 P CB -0.162 31.403 31.700 -0.225 0.000 0.786 78 G N 0.039 108.880 108.800 0.068 0.000 2.402 78 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.216 78 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.216 78 G C 1.645 176.566 174.900 0.035 0.000 1.162 78 G CA 0.874 46.016 45.100 0.070 0.000 0.777 78 G HN 0.322 nan 8.290 nan 0.000 0.539 79 A N 0.104 122.928 122.820 0.006 0.000 1.968 79 A HA 0.271 4.580 4.320 -0.019 0.000 0.217 79 A C 2.090 179.653 177.584 -0.036 0.000 1.169 79 A CA 0.804 52.793 52.037 -0.080 0.000 0.638 79 A CB -0.182 18.759 19.000 -0.099 0.000 0.812 79 A HN 0.340 nan 8.150 nan 0.000 0.446 80 L N 0.474 121.716 121.223 0.032 0.000 2.769 80 L HA 0.041 4.370 4.340 -0.019 0.000 0.240 80 L C 2.219 179.142 176.870 0.089 0.000 1.163 80 L CA 0.521 55.393 54.840 0.054 0.000 0.962 80 L CB 0.095 42.184 42.059 0.050 0.000 1.258 80 L HN 0.491 nan 8.230 nan 0.000 0.513 81 S N 0.615 116.366 115.700 0.086 0.000 2.365 81 S HA -0.286 4.173 4.470 -0.019 0.000 0.225 81 S C 2.169 176.728 174.600 -0.070 0.000 1.039 81 S CA 1.261 59.464 58.200 0.004 0.000 1.033 81 S CB -0.368 62.832 63.200 0.001 0.000 0.887 81 S HN 0.409 nan 8.310 nan 0.000 0.447 82 A N 1.757 124.562 122.820 -0.025 0.000 1.930 82 A HA 0.203 4.512 4.320 -0.019 0.000 0.217 82 A C 2.343 179.947 177.584 0.033 0.000 1.175 82 A CA 1.286 53.312 52.037 -0.018 0.000 0.627 82 A CB -0.779 18.216 19.000 -0.007 0.000 0.815 82 A HN 0.526 nan 8.150 nan 0.000 0.443 83 L N -0.682 120.588 121.223 0.079 0.000 2.141 83 L HA -0.118 4.211 4.340 -0.019 0.000 0.209 83 L C 2.903 179.918 176.870 0.242 0.000 1.094 83 L CA 1.295 56.240 54.840 0.176 0.000 0.763 83 L CB -0.304 41.853 42.059 0.163 0.000 0.908 83 L HN 0.527 nan 8.230 nan 0.000 0.437 84 S N -0.394 115.389 115.700 0.140 0.000 2.368 84 S HA -0.252 4.206 4.470 -0.019 0.000 0.225 84 S C 1.860 176.552 174.600 0.153 0.000 1.030 84 S CA 1.552 59.836 58.200 0.140 0.000 0.999 84 S CB -0.246 63.020 63.200 0.111 0.000 0.844 84 S HN 0.429 nan 8.310 nan 0.000 0.459 85 D N 0.564 121.001 120.400 0.063 0.000 2.116 85 D HA -0.148 4.481 4.640 -0.019 0.000 0.193 85 D C 2.023 178.416 176.300 0.155 0.000 0.998 85 D CA 1.513 55.558 54.000 0.075 0.000 0.836 85 D CB -0.313 40.414 40.800 -0.122 0.000 0.951 85 D HN 0.425 nan 8.370 nan 0.000 0.449 86 L N 0.478 121.763 121.223 0.103 0.000 1.994 86 L HA -0.156 4.173 4.340 -0.019 0.000 0.208 86 L C 2.198 179.083 176.870 0.025 0.000 1.071 86 L CA 1.993 56.856 54.840 0.038 0.000 0.745 86 L CB -0.886 41.158 42.059 -0.024 0.000 0.892 86 L HN 0.069 nan 8.230 nan 0.000 0.431 87 H N -1.056 118.091 119.070 0.129 0.000 2.462 87 H HA 0.168 4.714 4.556 -0.017 0.000 0.292 87 H C 2.000 177.403 175.328 0.124 0.000 1.049 87 H CA 1.166 57.306 56.048 0.153 0.000 1.334 87 H CB -0.092 29.821 29.762 0.251 0.000 1.404 87 H HN 0.504 nan 8.280 nan 0.000 0.544 88 A N -0.393 122.547 122.820 0.200 0.000 1.901 88 A HA -0.013 4.296 4.320 -0.019 0.000 0.210 88 A C 1.490 179.059 177.584 -0.026 0.000 1.208 88 A CA 0.671 52.738 52.037 0.051 0.000 0.644 88 A CB -0.387 18.594 19.000 -0.031 0.000 0.863 88 A HN 0.321 nan 8.150 nan 0.000 0.454 89 Y N -0.298 120.014 120.300 0.020 0.000 2.301 89 Y HA 0.100 4.641 4.550 -0.014 0.000 0.295 89 Y C 2.399 178.299 175.900 -0.001 0.000 1.119 89 Y CA 1.643 59.745 58.100 0.002 0.000 1.162 89 Y CB 0.048 38.497 38.460 -0.018 0.000 1.046 89 Y HN 0.252 nan 8.280 nan 0.000 0.538 90 K N 0.180 120.667 120.400 0.146 0.000 2.108 90 K HA 0.050 4.359 4.320 -0.019 0.000 0.204 90 K C 1.683 178.301 176.600 0.031 0.000 1.036 90 K CA 0.714 57.037 56.287 0.061 0.000 0.965 90 K CB -0.204 32.307 32.500 0.018 0.000 0.804 90 K HN 0.187 nan 8.250 nan 0.000 0.454 91 L N 0.580 121.815 121.223 0.021 0.000 2.270 91 L HA 0.112 4.441 4.340 -0.019 0.000 0.210 91 L C 0.240 177.178 176.870 0.114 0.000 1.104 91 L CA 0.319 55.177 54.840 0.030 0.000 0.804 91 L CB -0.197 41.836 42.059 -0.044 0.000 0.937 91 L HN 0.208 nan 8.230 nan 0.000 0.450 92 R N -0.471 120.096 120.500 0.112 0.000 3.333 92 R HA -0.129 4.200 4.340 -0.019 0.000 0.256 92 R C -0.585 175.837 176.300 0.204 0.000 1.010 92 R CA -0.057 56.117 56.100 0.122 0.000 0.680 92 R CB -2.481 27.868 30.300 0.082 0.000 1.102 92 R HN 0.048 nan 8.270 nan 0.000 0.440 93 V N 1.078 121.123 119.914 0.217 0.000 2.521 93 V HA 0.007 4.116 4.120 -0.019 0.000 0.286 93 V C 1.121 177.344 176.094 0.214 0.000 1.034 93 V CA -0.222 62.179 62.300 0.169 0.000 1.045 93 V CB 1.078 32.934 31.823 0.057 0.000 0.974 93 V HN 0.215 nan 8.190 nan 0.000 0.480 94 D N 7.007 127.533 120.400 0.210 0.000 2.450 94 D HA 0.064 4.693 4.640 -0.019 0.000 0.247 94 D C -1.452 174.958 176.300 0.183 0.000 1.162 94 D CA -1.511 52.592 54.000 0.171 0.000 0.879 94 D CB 1.854 42.759 40.800 0.176 0.000 1.163 94 D HN 0.252 nan 8.370 nan 0.000 0.472 95 P HA -0.166 nan 4.420 nan 0.000 0.218 95 P C 1.545 178.930 177.300 0.143 0.000 1.146 95 P CA 0.551 63.738 63.100 0.145 0.000 0.820 95 P CB 0.278 31.988 31.700 0.016 0.000 0.778 96 V N 0.183 120.144 119.914 0.080 0.000 2.392 96 V HA -0.263 3.845 4.120 -0.019 0.000 0.249 96 V C 2.138 178.229 176.094 -0.006 0.000 1.059 96 V CA 1.876 64.190 62.300 0.023 0.000 1.051 96 V CB -1.158 30.668 31.823 0.006 0.000 0.658 96 V HN 0.230 nan 8.190 nan 0.000 0.455 97 N N -0.235 118.470 118.700 0.008 0.000 2.244 97 N HA -0.116 4.613 4.740 -0.019 0.000 0.183 97 N C 1.755 177.182 175.510 -0.138 0.000 1.016 97 N CA 1.401 54.392 53.050 -0.099 0.000 0.866 97 N CB -0.327 38.045 38.487 -0.192 0.000 0.980 97 N HN 0.465 nan 8.380 nan 0.000 0.430 98 F N 1.913 121.808 119.950 -0.091 0.000 2.186 98 F HA -0.036 4.477 4.527 -0.022 0.000 0.299 98 F C 2.317 178.079 175.800 -0.063 0.000 1.090 98 F CA 0.994 58.947 58.000 -0.078 0.000 1.307 98 F CB -0.052 38.899 39.000 -0.081 0.000 1.019 98 F HN -0.059 nan 8.300 nan 0.000 0.489 99 K N 0.207 120.666 120.400 0.098 0.000 2.097 99 K HA -0.135 4.174 4.320 -0.019 0.000 0.206 99 K C 1.990 178.577 176.600 -0.022 0.000 1.049 99 K CA 1.281 57.585 56.287 0.028 0.000 0.933 99 K CB -0.418 32.073 32.500 -0.015 0.000 0.717 99 K HN 0.294 nan 8.250 nan 0.000 0.442 100 L N 0.515 121.663 121.223 -0.125 0.000 2.056 100 L HA -0.176 4.153 4.340 -0.019 0.000 0.207 100 L C 2.425 179.274 176.870 -0.035 0.000 1.078 100 L CA 0.535 55.242 54.840 -0.221 0.000 0.749 100 L CB -0.443 41.331 42.059 -0.475 0.000 0.901 100 L HN 0.142 nan 8.230 nan 0.000 0.433 101 L N -0.574 120.611 121.223 -0.064 0.000 2.056 101 L HA -0.142 4.187 4.340 -0.019 0.000 0.207 101 L C 2.605 179.487 176.870 0.019 0.000 1.078 101 L CA 1.704 56.512 54.840 -0.053 0.000 0.749 101 L CB -0.516 41.463 42.059 -0.134 0.000 0.901 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.240 114.496 115.700 0.059 0.000 2.359 102 S HA -0.292 4.166 4.470 -0.019 0.000 0.224 102 S C 1.940 176.621 174.600 0.135 0.000 1.035 102 S CA 1.509 59.773 58.200 0.107 0.000 1.018 102 S CB -0.670 62.603 63.200 0.122 0.000 0.876 102 S HN 0.762 nan 8.310 nan 0.000 0.448 103 H N 0.780 119.882 119.070 0.053 0.000 2.319 103 H HA -0.116 4.431 4.556 -0.015 0.000 0.297 103 H C 2.134 177.497 175.328 0.058 0.000 1.097 103 H CA 1.929 58.019 56.048 0.070 0.000 1.285 103 H CB -0.841 28.961 29.762 0.066 0.000 1.368 103 H HN 0.385 nan 8.280 nan 0.000 0.495 104 C N 0.064 119.342 119.300 -0.036 0.000 2.422 104 C HA -0.055 4.394 4.460 -0.019 0.000 0.279 104 C C 2.976 177.899 174.990 -0.111 0.000 1.305 104 C CA 0.827 59.779 59.018 -0.110 0.000 1.757 104 C CB -1.187 26.552 27.740 -0.002 0.000 1.962 104 C HN 0.543 nan 8.230 nan 0.000 0.499 105 L N 0.098 121.297 121.223 -0.041 0.000 2.056 105 L HA -0.128 4.201 4.340 -0.019 0.000 0.207 105 L C 2.553 179.388 176.870 -0.058 0.000 1.078 105 L CA 1.335 56.170 54.840 -0.008 0.000 0.749 105 L CB -0.515 41.598 42.059 0.091 0.000 0.901 105 L HN 0.349 nan 8.230 nan 0.000 0.433 106 L N -1.142 120.052 121.223 -0.047 0.000 2.042 106 L HA -0.214 4.114 4.340 -0.019 0.000 0.210 106 L C 2.532 179.168 176.870 -0.390 0.000 1.076 106 L CA 0.912 55.681 54.840 -0.117 0.000 0.749 106 L CB -0.645 41.439 42.059 0.040 0.000 0.893 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.447 119.251 119.914 -0.360 0.000 2.343 107 V HA -0.287 3.822 4.120 -0.019 0.000 0.247 107 V C 2.569 178.452 176.094 -0.351 0.000 1.051 107 V CA 2.360 64.434 62.300 -0.377 0.000 1.036 107 V CB -0.744 30.864 31.823 -0.358 0.000 0.654 107 V HN 0.496 nan 8.190 nan 0.000 0.451 108 T N 0.424 114.810 114.554 -0.280 0.000 2.708 108 T HA -0.142 4.197 4.350 -0.019 0.000 0.266 108 T C 1.887 176.378 174.700 -0.348 0.000 1.037 108 T CA 1.600 63.554 62.100 -0.243 0.000 1.146 108 T CB -0.306 68.457 68.868 -0.175 0.000 0.865 108 T HN 0.300 nan 8.240 nan 0.000 0.435 109 L N 0.720 121.695 121.223 -0.413 0.000 2.046 109 L HA -0.072 4.256 4.340 -0.019 0.000 0.208 109 L C 3.062 179.590 176.870 -0.571 0.000 1.077 109 L CA 1.157 55.733 54.840 -0.441 0.000 0.747 109 L CB -0.692 41.225 42.059 -0.237 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N -0.877 121.381 122.820 -0.936 0.000 1.902 110 A HA -0.251 4.058 4.320 -0.019 0.000 0.217 110 A C 2.550 179.873 177.584 -0.434 0.000 1.181 110 A CA 2.120 53.608 52.037 -0.915 0.000 0.623 110 A CB -0.734 17.675 19.000 -0.984 0.000 0.818 110 A HN 0.366 nan 8.150 nan 0.000 0.443 111 S N -1.459 114.005 115.700 -0.395 0.000 2.368 111 S HA -0.196 4.263 4.470 -0.019 0.000 0.225 111 S C 1.958 176.332 174.600 -0.377 0.000 1.030 111 S CA 1.522 59.507 58.200 -0.360 0.000 0.999 111 S CB -0.498 62.460 63.200 -0.404 0.000 0.844 111 S HN 0.739 nan 8.310 nan 0.000 0.459 112 H N -0.577 118.315 119.070 -0.297 0.000 2.520 112 H HA 0.303 4.848 4.556 -0.020 0.000 0.279 112 H C 0.239 175.484 175.328 -0.138 0.000 0.990 112 H CA 0.671 56.581 56.048 -0.230 0.000 1.288 112 H CB 0.292 29.819 29.762 -0.391 0.000 1.446 112 H HN 0.318 nan 8.280 nan 0.000 0.538 113 L N 2.504 123.700 121.223 -0.045 0.000 2.839 113 L HA 0.192 4.521 4.340 -0.019 0.000 0.259 113 L C -1.680 175.209 176.870 0.030 0.000 1.369 113 L CA -1.180 53.666 54.840 0.011 0.000 0.845 113 L CB 1.508 43.590 42.059 0.039 0.000 1.181 113 L HN -0.042 nan 8.230 nan 0.000 0.529 114 P HA -0.091 nan 4.420 nan 0.000 0.220 114 P C 1.223 178.572 177.300 0.080 0.000 1.148 114 P CA 1.088 64.209 63.100 0.034 0.000 0.803 114 P CB 0.477 32.176 31.700 -0.003 0.000 0.782 115 S N -0.414 115.324 115.700 0.064 0.000 2.470 115 S HA -0.012 4.447 4.470 -0.019 0.000 0.225 115 S C 1.385 176.030 174.600 0.075 0.000 1.006 115 S CA 0.707 58.944 58.200 0.061 0.000 0.934 115 S CB -0.365 62.860 63.200 0.041 0.000 0.778 115 S HN 0.255 nan 8.310 nan 0.000 0.517 116 D N 0.115 120.574 120.400 0.098 0.000 2.327 116 D HA 0.079 4.708 4.640 -0.019 0.000 0.205 116 D C 0.157 176.544 176.300 0.146 0.000 0.989 116 D CA 0.267 54.329 54.000 0.104 0.000 0.873 116 D CB 0.011 40.868 40.800 0.096 0.000 0.955 116 D HN 0.322 nan 8.370 nan 0.000 0.515 117 F N 3.441 123.400 119.950 0.015 0.000 2.669 117 F HA 0.073 4.586 4.527 -0.022 0.000 0.353 117 F C 0.833 176.661 175.800 0.046 0.000 1.192 117 F CA -0.553 57.457 58.000 0.018 0.000 1.317 117 F CB -0.548 38.436 39.000 -0.026 0.000 1.652 117 F HN -0.283 nan 8.300 nan 0.000 0.608 118 T N 0.558 115.076 114.554 -0.061 0.000 2.802 118 T HA 0.172 4.511 4.350 -0.019 0.000 0.305 118 T C -1.485 173.127 174.700 -0.146 0.000 1.053 118 T CA -1.385 60.678 62.100 -0.061 0.000 1.058 118 T CB 1.048 69.899 68.868 -0.028 0.000 0.988 118 T HN 0.120 nan 8.240 nan 0.000 0.539 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.717 178.950 177.300 -0.113 0.000 1.153 119 P CA 1.667 64.716 63.100 -0.087 0.000 0.858 119 P CB -0.351 31.319 31.700 -0.050 0.000 0.789 120 A N -0.802 121.970 122.820 -0.081 0.000 1.933 120 A HA -0.152 4.157 4.320 -0.019 0.000 0.218 120 A C 2.331 179.875 177.584 -0.068 0.000 1.175 120 A CA 1.818 53.815 52.037 -0.066 0.000 0.628 120 A CB -1.638 17.337 19.000 -0.042 0.000 0.814 120 A HN 0.053 nan 8.150 nan 0.000 0.444 121 V N -0.529 119.332 119.914 -0.088 0.000 2.379 121 V HA -0.217 3.892 4.120 -0.019 0.000 0.245 121 V C 2.509 178.534 176.094 -0.114 0.000 1.044 121 V CA 2.098 64.350 62.300 -0.081 0.000 1.036 121 V CB -0.988 30.799 31.823 -0.059 0.000 0.664 121 V HN 0.793 nan 8.190 nan 0.000 0.453 122 H N 1.478 120.267 119.070 -0.468 0.000 2.321 122 H HA -0.217 4.326 4.556 -0.021 0.000 0.295 122 H C 2.206 177.433 175.328 -0.167 0.000 1.102 122 H CA 2.209 57.927 56.048 -0.550 0.000 1.266 122 H CB -0.444 28.862 29.762 -0.761 0.000 1.363 122 H HN 0.353 nan 8.280 nan 0.000 0.492 123 A N -0.322 122.462 122.820 -0.060 0.000 1.877 123 A HA -0.147 4.162 4.320 -0.019 0.000 0.216 123 A C 2.835 180.433 177.584 0.023 0.000 1.186 123 A CA 1.976 53.979 52.037 -0.056 0.000 0.620 123 A CB -0.810 18.137 19.000 -0.088 0.000 0.822 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.209 115.505 115.700 0.024 0.000 2.368 124 S HA -0.048 4.411 4.470 -0.019 0.000 0.224 124 S C 1.823 176.491 174.600 0.114 0.000 1.029 124 S CA 1.330 59.560 58.200 0.049 0.000 0.988 124 S CB -0.425 62.786 63.200 0.019 0.000 0.838 124 S HN 0.486 nan 8.310 nan 0.000 0.462 125 L N 1.139 122.445 121.223 0.138 0.000 2.046 125 L HA -0.155 4.174 4.340 -0.019 0.000 0.208 125 L C 2.374 179.407 176.870 0.272 0.000 1.077 125 L CA 1.472 56.454 54.840 0.236 0.000 0.747 125 L CB -0.559 41.660 42.059 0.266 0.000 0.896 125 L HN 0.263 nan 8.230 nan 0.000 0.432 126 D N 0.085 120.626 120.400 0.235 0.000 2.104 126 D HA -0.201 4.428 4.640 -0.019 0.000 0.194 126 D C 2.159 178.541 176.300 0.138 0.000 0.994 126 D CA 1.386 55.507 54.000 0.203 0.000 0.830 126 D CB 0.169 41.087 40.800 0.197 0.000 0.959 126 D HN 0.118 nan 8.370 nan 0.000 0.452 127 K N -0.694 119.776 120.400 0.117 0.000 2.009 127 K HA -0.164 4.145 4.320 -0.019 0.000 0.210 127 K C 2.121 178.783 176.600 0.104 0.000 1.049 127 K CA 1.250 57.588 56.287 0.086 0.000 0.929 127 K CB -0.471 32.071 32.500 0.070 0.000 0.714 127 K HN 0.209 nan 8.250 nan 0.000 0.440 128 F N 2.051 122.005 119.950 0.006 0.000 2.095 128 F HA -0.210 4.309 4.527 -0.013 0.000 0.298 128 F C 1.780 177.574 175.800 -0.011 0.000 1.104 128 F CA 1.453 59.443 58.000 -0.017 0.000 1.232 128 F CB -0.269 38.711 39.000 -0.034 0.000 0.987 128 F HN -0.091 nan 8.300 nan 0.000 0.475 129 L N -0.118 121.085 121.223 -0.034 0.000 2.093 129 L HA -0.159 4.169 4.340 -0.019 0.000 0.208 129 L C 2.825 179.630 176.870 -0.108 0.000 1.085 129 L CA 1.046 55.817 54.840 -0.115 0.000 0.755 129 L CB -1.257 40.851 42.059 0.082 0.000 0.904 129 L HN 0.275 nan 8.230 nan 0.000 0.435 130 A N -0.505 122.287 122.820 -0.047 0.000 1.902 130 A HA -0.196 4.113 4.320 -0.019 0.000 0.217 130 A C 2.525 180.037 177.584 -0.121 0.000 1.181 130 A CA 2.117 54.119 52.037 -0.059 0.000 0.623 130 A CB -0.595 18.393 19.000 -0.021 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 S N -0.476 115.140 115.700 -0.140 0.000 2.356 131 S HA -0.131 4.328 4.470 -0.019 0.000 0.223 131 S C 1.913 176.377 174.600 -0.227 0.000 1.032 131 S CA 1.417 59.519 58.200 -0.163 0.000 1.005 131 S CB -0.494 62.630 63.200 -0.127 0.000 0.867 131 S HN 0.344 nan 8.310 nan 0.000 0.449 132 V N 1.666 121.379 119.914 -0.336 0.000 2.332 132 V HA -0.181 3.928 4.120 -0.019 0.000 0.248 132 V C 2.441 178.383 176.094 -0.253 0.000 1.055 132 V CA 1.938 64.041 62.300 -0.328 0.000 1.038 132 V CB -0.925 30.616 31.823 -0.470 0.000 0.651 132 V HN 0.425 nan 8.190 nan 0.000 0.450 133 S N -0.488 115.065 115.700 -0.245 0.000 2.368 133 S HA -0.213 4.246 4.470 -0.019 0.000 0.225 133 S C 2.081 176.390 174.600 -0.485 0.000 1.030 133 S CA 2.001 59.967 58.200 -0.389 0.000 0.999 133 S CB -0.414 62.659 63.200 -0.211 0.000 0.844 133 S HN 0.692 nan 8.310 nan 0.000 0.459 134 T N 2.016 116.394 114.554 -0.293 0.000 2.777 134 T HA -0.047 4.292 4.350 -0.019 0.000 0.266 134 T C 1.953 176.534 174.700 -0.199 0.000 1.040 134 T CA 1.182 63.142 62.100 -0.233 0.000 1.141 134 T CB -0.397 68.374 68.868 -0.163 0.000 0.868 134 T HN 0.188 nan 8.240 nan 0.000 0.444 135 V N 1.730 121.541 119.914 -0.172 0.000 2.287 135 V HA -0.119 3.990 4.120 -0.019 0.000 0.248 135 V C 2.432 178.518 176.094 -0.015 0.000 1.053 135 V CA 1.498 63.754 62.300 -0.074 0.000 1.027 135 V CB -0.660 31.129 31.823 -0.057 0.000 0.646 135 V HN 0.466 nan 8.190 nan 0.000 0.447 136 L N 0.568 121.698 121.223 -0.155 0.000 2.376 136 L HA -0.067 4.262 4.340 -0.019 0.000 0.219 136 L C 2.241 179.012 176.870 -0.165 0.000 1.133 136 L CA 1.737 56.492 54.840 -0.143 0.000 0.816 136 L CB -0.743 41.180 42.059 -0.226 0.000 0.933 136 L HN 0.599 nan 8.230 nan 0.000 0.449 137 T N -5.585 108.791 114.554 -0.297 0.000 3.092 137 T HA 0.168 4.507 4.350 -0.019 0.000 0.258 137 T C 0.686 175.323 174.700 -0.105 0.000 1.031 137 T CA -0.288 61.681 62.100 -0.219 0.000 0.925 137 T CB 0.267 68.930 68.868 -0.342 0.000 1.036 137 T HN -0.027 nan 8.240 nan 0.000 0.544 138 S N 1.613 117.291 115.700 -0.036 0.000 2.541 138 S HA 0.463 4.922 4.470 -0.019 0.000 0.283 138 S C -0.304 174.366 174.600 0.117 0.000 1.196 138 S CA -0.866 57.357 58.200 0.038 0.000 1.062 138 S CB 1.258 64.499 63.200 0.068 0.000 1.009 138 S HN 0.339 nan 8.310 nan 0.000 0.502 139 K N 2.635 123.055 120.400 0.032 0.000 2.264 139 K HA 0.272 4.581 4.320 -0.019 0.000 0.277 139 K C -0.909 175.837 176.600 0.243 0.000 1.067 139 K CA -0.342 55.938 56.287 -0.012 0.000 0.900 139 K CB 0.538 32.810 32.500 -0.379 0.000 1.124 139 K HN 0.814 nan 8.250 nan 0.000 0.469 140 Y N 0.413 120.820 120.300 0.177 0.000 2.734 140 Y HA 0.344 4.882 4.550 -0.020 0.000 0.251 140 Y C 0.023 175.988 175.900 0.110 0.000 1.049 140 Y CA -1.071 57.097 58.100 0.113 0.000 1.103 140 Y CB -0.132 38.358 38.460 0.051 0.000 1.201 140 Y HN 0.250 nan 8.280 nan 0.000 0.618 141 R N 0.000 120.533 120.500 0.055 0.000 2.786 141 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 141 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 141 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535