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 1key_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVSEIFVEL QGFLAAEQDI REEIRKVVQS LEQTAREILT LLQGVHXXXX DATA SEQUENCE XXDIPKRCLK AREHFSTVKT HLTSLKTKFP AEQYYRFHEH WRFVLQRLVF DATA SEQUENCE LAAFVVYLET ETLVTREAVT EILGIEPDRE KGFHLDVEDY LSGVLILASE DATA SEQUENCE LSRLSVNSVT AGDYSRPLHI STFINELDSG FRLLNLKNDS LRKRYDGLKY DATA SEQUENCE DVKKVEEVVY DLSIRGFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 S N -0.188 115.544 115.700 0.053 0.000 2.632 2 S HA 0.502 4.972 4.470 0.001 0.000 0.267 2 S C 0.807 175.466 174.600 0.098 0.000 1.276 2 S CA -0.768 57.470 58.200 0.063 0.000 0.998 2 S CB 1.231 64.463 63.200 0.053 0.000 0.953 2 S HN 0.496 nan 8.310 nan 0.000 0.547 3 V N 1.731 121.715 119.914 0.118 0.000 2.252 3 V HA -0.202 3.919 4.120 0.001 0.000 0.249 3 V C 3.012 179.264 176.094 0.264 0.000 1.056 3 V CA 2.501 64.926 62.300 0.209 0.000 1.022 3 V CB -1.593 30.321 31.823 0.152 0.000 0.641 3 V HN 1.084 nan 8.190 nan 0.000 0.445 4 S N -0.223 115.565 115.700 0.146 0.000 2.368 4 S HA -0.333 4.138 4.470 0.001 0.000 0.226 4 S C 1.925 176.611 174.600 0.143 0.000 1.044 4 S CA 2.458 60.732 58.200 0.124 0.000 1.062 4 S CB -0.419 62.819 63.200 0.064 0.000 0.931 4 S HN 0.752 nan 8.310 nan 0.000 0.440 5 E N 0.645 120.908 120.200 0.105 0.000 2.023 5 E HA -0.150 4.201 4.350 0.001 0.000 0.196 5 E C 2.173 178.828 176.600 0.091 0.000 1.003 5 E CA 1.698 58.146 56.400 0.080 0.000 0.809 5 E CB -0.443 29.291 29.700 0.057 0.000 0.755 5 E HN 0.585 nan 8.360 nan 0.000 0.449 6 I N 0.330 120.959 120.570 0.098 0.000 2.113 6 I HA -0.327 3.843 4.170 0.001 0.000 0.242 6 I C 2.221 178.329 176.117 -0.014 0.000 1.057 6 I CA 1.504 62.821 61.300 0.028 0.000 1.314 6 I CB -0.285 37.708 38.000 -0.012 0.000 1.022 6 I HN 0.058 nan 8.210 nan 0.000 0.408 7 F N -0.659 119.318 119.950 0.044 0.000 2.259 7 F HA -0.139 4.388 4.527 0.001 0.000 0.298 7 F C 2.379 178.200 175.800 0.035 0.000 1.088 7 F CA 1.069 59.096 58.000 0.045 0.000 1.358 7 F CB -0.625 38.396 39.000 0.034 0.000 1.040 7 F HN -0.151 nan 8.300 nan 0.000 0.505 8 V N 0.069 120.093 119.914 0.182 0.000 2.407 8 V HA -0.269 3.851 4.120 0.001 0.000 0.248 8 V C 2.298 178.410 176.094 0.030 0.000 1.055 8 V CA 2.298 64.654 62.300 0.093 0.000 1.049 8 V CB -0.219 31.638 31.823 0.057 0.000 0.662 8 V HN 0.440 nan 8.190 nan 0.000 0.455 9 E N -0.452 119.757 120.200 0.014 0.000 2.106 9 E HA -0.173 4.177 4.350 0.001 0.000 0.192 9 E C 2.101 178.671 176.600 -0.049 0.000 0.984 9 E CA 1.300 57.659 56.400 -0.068 0.000 0.806 9 E CB -0.142 29.549 29.700 -0.016 0.000 0.750 9 E HN 0.665 nan 8.360 nan 0.000 0.458 10 L N 0.881 122.149 121.223 0.075 0.000 2.376 10 L HA -0.110 4.231 4.340 0.001 0.000 0.219 10 L C 2.745 179.695 176.870 0.133 0.000 1.133 10 L CA 0.391 55.335 54.840 0.173 0.000 0.816 10 L CB -0.318 41.739 42.059 -0.004 0.000 0.933 10 L HN 0.203 nan 8.230 nan 0.000 0.449 11 Q N 0.707 120.556 119.800 0.082 0.000 2.079 11 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 11 Q C 2.084 178.104 176.000 0.033 0.000 0.974 11 Q CA 1.835 57.685 55.803 0.077 0.000 0.840 11 Q CB -0.268 28.513 28.738 0.072 0.000 0.898 11 Q HN 0.469 nan 8.270 nan 0.000 0.430 12 G N 0.055 108.821 108.800 -0.057 0.000 2.511 12 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 12 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 12 G C 1.225 176.092 174.900 -0.055 0.000 1.218 12 G CA 0.874 45.896 45.100 -0.130 0.000 0.788 12 G HN 0.328 nan 8.290 nan 0.000 0.560 13 F N 0.513 120.482 119.950 0.032 0.000 2.087 13 F HA -0.100 4.428 4.527 0.001 0.000 0.299 13 F C 2.681 178.512 175.800 0.051 0.000 1.100 13 F CA 0.583 58.606 58.000 0.039 0.000 1.226 13 F CB -0.803 38.212 39.000 0.025 0.000 0.983 13 F HN -0.021 nan 8.300 nan 0.000 0.479 14 L N -0.108 121.255 121.223 0.233 0.000 1.989 14 L HA -0.224 4.117 4.340 0.001 0.000 0.211 14 L C 2.675 179.623 176.870 0.129 0.000 1.071 14 L CA 2.153 57.089 54.840 0.160 0.000 0.749 14 L CB -2.001 40.135 42.059 0.127 0.000 0.890 14 L HN 0.194 nan 8.230 nan 0.000 0.431 15 A N -0.523 122.356 122.820 0.098 0.000 1.940 15 A HA -0.177 4.143 4.320 0.001 0.000 0.219 15 A C 2.479 180.108 177.584 0.076 0.000 1.176 15 A CA 1.943 54.023 52.037 0.071 0.000 0.631 15 A CB -0.642 18.384 19.000 0.044 0.000 0.814 15 A HN 0.450 nan 8.150 nan 0.000 0.446 16 A N -0.486 122.392 122.820 0.098 0.000 1.930 16 A HA -0.166 4.154 4.320 0.001 0.000 0.217 16 A C 2.054 179.710 177.584 0.121 0.000 1.175 16 A CA 1.731 53.832 52.037 0.106 0.000 0.627 16 A CB -0.459 18.628 19.000 0.144 0.000 0.815 16 A HN 0.690 nan 8.150 nan 0.000 0.443 17 E N -0.599 119.695 120.200 0.157 0.000 2.152 17 E HA -0.222 4.129 4.350 0.001 0.000 0.192 17 E C 2.099 178.773 176.600 0.124 0.000 0.983 17 E CA 1.086 57.597 56.400 0.184 0.000 0.818 17 E CB -0.156 29.682 29.700 0.229 0.000 0.758 17 E HN 0.763 nan 8.360 nan 0.000 0.467 18 Q N 0.078 119.937 119.800 0.099 0.000 2.297 18 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 18 Q C 1.193 177.205 176.000 0.021 0.000 0.962 18 Q CA 1.324 57.166 55.803 0.066 0.000 0.879 18 Q CB 0.212 28.990 28.738 0.067 0.000 0.947 18 Q HN 0.250 nan 8.270 nan 0.000 0.462 19 D N 0.492 120.905 120.400 0.022 0.000 2.084 19 D HA -0.138 4.502 4.640 0.001 0.000 0.196 19 D C 1.836 178.113 176.300 -0.039 0.000 0.985 19 D CA 1.098 55.099 54.000 0.002 0.000 0.826 19 D CB -0.165 40.645 40.800 0.017 0.000 0.978 19 D HN 0.317 nan 8.370 nan 0.000 0.456 20 I N 0.732 121.263 120.570 -0.065 0.000 2.163 20 I HA -0.272 3.899 4.170 0.001 0.000 0.243 20 I C 2.444 178.377 176.117 -0.307 0.000 1.085 20 I CA 1.137 62.331 61.300 -0.176 0.000 1.347 20 I CB -0.248 37.589 38.000 -0.271 0.000 1.044 20 I HN -0.060 nan 8.210 nan 0.000 0.408 21 R N 0.247 120.562 120.500 -0.309 0.000 2.159 21 R HA -0.167 4.174 4.340 0.001 0.000 0.237 21 R C 2.185 178.349 176.300 -0.226 0.000 1.131 21 R CA 0.983 56.874 56.100 -0.348 0.000 0.982 21 R CB -0.174 30.046 30.300 -0.133 0.000 0.868 21 R HN 0.359 nan 8.270 nan 0.000 0.453 22 E N 0.417 120.549 120.200 -0.112 0.000 2.076 22 E HA -0.111 4.240 4.350 0.001 0.000 0.190 22 E C 1.883 178.458 176.600 -0.043 0.000 0.979 22 E CA 0.869 57.237 56.400 -0.054 0.000 0.807 22 E CB 0.162 29.849 29.700 -0.022 0.000 0.761 22 E HN 0.219 nan 8.360 nan 0.000 0.454 23 E N 0.611 120.782 120.200 -0.048 0.000 2.072 23 E HA -0.102 4.249 4.350 0.001 0.000 0.191 23 E C 2.338 178.936 176.600 -0.003 0.000 0.985 23 E CA 0.488 56.875 56.400 -0.022 0.000 0.801 23 E CB -0.213 29.475 29.700 -0.020 0.000 0.750 23 E HN 0.334 nan 8.360 nan 0.000 0.452 24 I N 1.168 121.731 120.570 -0.013 0.000 2.252 24 I HA -0.278 3.892 4.170 0.001 0.000 0.245 24 I C 2.585 178.747 176.117 0.075 0.000 1.102 24 I CA 1.297 62.641 61.300 0.072 0.000 1.385 24 I CB -0.197 37.847 38.000 0.073 0.000 1.064 24 I HN 0.065 nan 8.210 nan 0.000 0.414 25 R N 1.616 122.115 120.500 -0.002 0.000 2.120 25 R HA -0.150 4.190 4.340 0.001 0.000 0.234 25 R C 1.914 178.247 176.300 0.055 0.000 1.123 25 R CA 1.452 57.584 56.100 0.053 0.000 0.975 25 R CB -0.579 29.740 30.300 0.032 0.000 0.866 25 R HN 0.195 nan 8.270 nan 0.000 0.446 26 K N 0.359 120.776 120.400 0.028 0.000 2.009 26 K HA -0.085 4.235 4.320 0.001 0.000 0.210 26 K C 2.032 178.641 176.600 0.014 0.000 1.049 26 K CA 1.911 58.209 56.287 0.019 0.000 0.929 26 K CB -0.240 32.267 32.500 0.011 0.000 0.714 26 K HN 0.040 nan 8.250 nan 0.000 0.440 27 V N 0.970 120.895 119.914 0.019 0.000 2.307 27 V HA -0.211 3.910 4.120 0.001 0.000 0.245 27 V C 2.261 178.355 176.094 -0.000 0.000 1.045 27 V CA 1.443 63.739 62.300 -0.007 0.000 1.024 27 V CB -0.316 31.505 31.823 -0.003 0.000 0.651 27 V HN 0.105 nan 8.190 nan 0.000 0.449 28 V N -0.238 119.728 119.914 0.087 0.000 2.453 28 V HA -0.308 3.812 4.120 0.001 0.000 0.252 28 V C 2.574 178.731 176.094 0.104 0.000 1.068 28 V CA 1.846 64.239 62.300 0.154 0.000 1.070 28 V CB -0.695 31.288 31.823 0.267 0.000 0.664 28 V HN 0.574 nan 8.190 nan 0.000 0.461 29 Q N -0.860 118.977 119.800 0.062 0.000 2.224 29 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 29 Q C 2.549 178.544 176.000 -0.007 0.000 0.970 29 Q CA 1.687 57.514 55.803 0.039 0.000 0.865 29 Q CB -0.270 28.484 28.738 0.027 0.000 0.922 29 Q HN 0.663 nan 8.270 nan 0.000 0.445 30 S N -0.011 115.643 115.700 -0.078 0.000 2.377 30 S HA -0.062 4.409 4.470 0.001 0.000 0.223 30 S C 1.845 176.347 174.600 -0.163 0.000 1.030 30 S CA 0.266 58.341 58.200 -0.208 0.000 0.970 30 S CB 0.141 63.030 63.200 -0.518 0.000 0.830 30 S HN 0.137 nan 8.310 nan 0.000 0.473 31 L N 2.219 123.391 121.223 -0.086 0.000 2.017 31 L HA 0.038 4.379 4.340 0.001 0.000 0.208 31 L C 2.432 179.345 176.870 0.070 0.000 1.073 31 L CA 1.821 56.666 54.840 0.008 0.000 0.745 31 L CB -1.235 40.869 42.059 0.075 0.000 0.894 31 L HN 0.405 nan 8.230 nan 0.000 0.432 32 E N -1.064 119.203 120.200 0.112 0.000 2.153 32 E HA -0.297 4.053 4.350 0.001 0.000 0.194 32 E C 2.043 178.707 176.600 0.107 0.000 0.988 32 E CA 1.068 57.565 56.400 0.162 0.000 0.811 32 E CB -0.078 29.743 29.700 0.202 0.000 0.746 32 E HN 0.490 nan 8.360 nan 0.000 0.466 33 Q N 0.873 120.708 119.800 0.058 0.000 1.993 33 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 33 Q C 2.086 178.110 176.000 0.040 0.000 0.984 33 Q CA 2.417 58.244 55.803 0.040 0.000 0.837 33 Q CB -0.522 28.222 28.738 0.010 0.000 0.902 33 Q HN 0.059 nan 8.270 nan 0.000 0.423 34 T N 0.647 115.222 114.554 0.036 0.000 2.720 34 T HA -0.147 4.203 4.350 0.001 0.000 0.268 34 T C 1.771 176.472 174.700 0.001 0.000 1.037 34 T CA 1.452 63.588 62.100 0.061 0.000 1.144 34 T CB -0.722 68.188 68.868 0.070 0.000 0.864 34 T HN 0.513 nan 8.240 nan 0.000 0.444 35 A N 1.696 124.527 122.820 0.019 0.000 1.908 35 A HA -0.150 4.170 4.320 0.001 0.000 0.218 35 A C 2.381 179.975 177.584 0.016 0.000 1.181 35 A CA 1.488 53.533 52.037 0.012 0.000 0.627 35 A CB -0.491 18.560 19.000 0.085 0.000 0.818 35 A HN 0.412 nan 8.150 nan 0.000 0.445 36 R N -0.450 120.078 120.500 0.047 0.000 2.073 36 R HA -0.138 4.203 4.340 0.001 0.000 0.234 36 R C 2.172 178.465 176.300 -0.012 0.000 1.134 36 R CA 1.621 57.751 56.100 0.050 0.000 0.952 36 R CB -0.375 29.963 30.300 0.064 0.000 0.850 36 R HN 0.705 nan 8.270 nan 0.000 0.433 37 E N 0.601 120.766 120.200 -0.057 0.000 2.058 37 E HA -0.214 4.136 4.350 0.001 0.000 0.194 37 E C 2.047 178.481 176.600 -0.277 0.000 0.997 37 E CA 1.346 57.651 56.400 -0.159 0.000 0.801 37 E CB -0.201 29.392 29.700 -0.178 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.450 38 I N 0.724 121.109 120.570 -0.308 0.000 2.286 38 I HA -0.252 3.919 4.170 0.001 0.000 0.248 38 I C 2.462 178.484 176.117 -0.159 0.000 1.115 38 I CA 0.458 61.561 61.300 -0.328 0.000 1.392 38 I CB -0.169 37.592 38.000 -0.399 0.000 1.065 38 I HN 0.148 nan 8.210 nan 0.000 0.418 39 L N 0.573 121.764 121.223 -0.054 0.000 2.012 39 L HA -0.216 4.124 4.340 0.001 0.000 0.210 39 L C 2.489 179.397 176.870 0.064 0.000 1.073 39 L CA 2.179 57.060 54.840 0.068 0.000 0.748 39 L CB -1.048 41.096 42.059 0.141 0.000 0.891 39 L HN 0.175 nan 8.230 nan 0.000 0.431 40 T N -0.065 114.496 114.554 0.011 0.000 2.652 40 T HA -0.209 4.142 4.350 0.001 0.000 0.267 40 T C 2.017 176.704 174.700 -0.023 0.000 1.039 40 T CA 1.799 63.905 62.100 0.010 0.000 1.153 40 T CB -0.455 68.404 68.868 -0.014 0.000 0.863 40 T HN 0.298 nan 8.240 nan 0.000 0.428 41 L N 0.336 121.504 121.223 -0.091 0.000 2.021 41 L HA -0.178 4.163 4.340 0.001 0.000 0.215 41 L C 2.536 179.347 176.870 -0.098 0.000 1.074 41 L CA 1.481 56.256 54.840 -0.109 0.000 0.760 41 L CB -0.583 41.372 42.059 -0.173 0.000 0.889 41 L HN 0.296 nan 8.230 nan 0.000 0.433 42 L N -1.466 119.700 121.223 -0.095 0.000 2.044 42 L HA -0.167 4.174 4.340 0.001 0.000 0.205 42 L C 2.670 179.530 176.870 -0.015 0.000 1.075 42 L CA 0.729 55.489 54.840 -0.134 0.000 0.747 42 L CB -0.614 41.347 42.059 -0.165 0.000 0.903 42 L HN 0.300 nan 8.230 nan 0.000 0.435 43 Q N 0.285 120.163 119.800 0.130 0.000 2.325 43 Q HA -0.198 4.142 4.340 0.001 0.000 0.211 43 Q C 2.163 178.212 176.000 0.082 0.000 0.988 43 Q CA 1.499 57.431 55.803 0.216 0.000 0.887 43 Q CB -0.665 28.231 28.738 0.263 0.000 0.915 43 Q HN 0.628 nan 8.270 nan 0.000 0.440 44 G N 0.339 109.144 108.800 0.008 0.000 2.499 44 G HA2 -0.215 3.745 3.960 0.001 0.000 0.221 44 G HA3 -0.215 3.745 3.960 0.001 0.000 0.221 44 G C 1.546 176.412 174.900 -0.057 0.000 1.109 44 G CA 0.902 45.993 45.100 -0.015 0.000 0.749 44 G HN 0.315 nan 8.290 nan 0.000 0.568 45 V N 1.070 120.893 119.914 -0.151 0.000 2.469 45 V HA -0.104 4.016 4.120 0.001 0.000 0.251 45 V C 1.635 177.631 176.094 -0.165 0.000 1.064 45 V CA 0.934 63.120 62.300 -0.189 0.000 1.066 45 V CB -0.691 30.992 31.823 -0.234 0.000 0.667 45 V HN 0.450 nan 8.190 nan 0.000 0.461 54 I N 2.897 123.411 120.570 -0.094 0.000 2.087 54 I HA -0.165 4.005 4.170 0.001 0.000 0.240 54 I C -0.494 175.554 176.117 -0.115 0.000 1.054 54 I CA 1.498 62.724 61.300 -0.122 0.000 1.311 54 I CB -2.006 35.914 38.000 -0.133 0.000 1.024 54 I HN 0.423 nan 8.210 nan 0.000 0.402 55 P HA -0.213 nan 4.420 nan 0.000 0.218 55 P C 1.673 178.934 177.300 -0.065 0.000 1.148 55 P CA 1.766 64.817 63.100 -0.080 0.000 0.822 55 P CB -0.135 31.523 31.700 -0.069 0.000 0.784 56 K N 0.397 120.761 120.400 -0.060 0.000 2.025 56 K HA -0.102 4.219 4.320 0.001 0.000 0.207 56 K C 2.426 178.994 176.600 -0.054 0.000 1.049 56 K CA 0.981 57.240 56.287 -0.047 0.000 0.933 56 K CB -0.187 32.288 32.500 -0.041 0.000 0.714 56 K HN -0.106 nan 8.250 nan 0.000 0.438 57 R N 0.121 120.576 120.500 -0.075 0.000 2.091 57 R HA -0.147 4.193 4.340 0.001 0.000 0.238 57 R C 2.531 178.772 176.300 -0.099 0.000 1.136 57 R CA 1.774 57.817 56.100 -0.094 0.000 0.959 57 R CB -0.576 29.646 30.300 -0.129 0.000 0.856 57 R HN 0.335 nan 8.270 nan 0.000 0.437 58 C N 0.503 119.740 119.300 -0.105 0.000 2.429 58 C HA -0.058 4.403 4.460 0.001 0.000 0.277 58 C C 2.577 177.551 174.990 -0.026 0.000 1.262 58 C CA 0.559 59.525 59.018 -0.087 0.000 1.733 58 C CB -0.826 26.855 27.740 -0.099 0.000 2.010 58 C HN 0.432 nan 8.230 nan 0.000 0.483 59 L N 0.465 121.675 121.223 -0.023 0.000 2.056 59 L HA -0.131 4.210 4.340 0.001 0.000 0.207 59 L C 2.569 179.455 176.870 0.026 0.000 1.078 59 L CA 1.502 56.344 54.840 0.005 0.000 0.749 59 L CB -0.549 41.506 42.059 -0.006 0.000 0.901 59 L HN 0.342 nan 8.230 nan 0.000 0.433 60 K N 0.063 120.471 120.400 0.013 0.000 2.209 60 K HA -0.100 4.220 4.320 0.001 0.000 0.204 60 K C 2.127 178.770 176.600 0.072 0.000 1.048 60 K CA 1.167 57.481 56.287 0.046 0.000 0.940 60 K CB -0.189 32.324 32.500 0.023 0.000 0.729 60 K HN 0.294 nan 8.250 nan 0.000 0.451 61 A N 1.591 124.417 122.820 0.009 0.000 1.898 61 A HA -0.072 4.248 4.320 0.001 0.000 0.214 61 A C 1.978 179.615 177.584 0.090 0.000 1.183 61 A CA 0.753 52.767 52.037 -0.039 0.000 0.622 61 A CB -0.176 18.776 19.000 -0.081 0.000 0.824 61 A HN 0.150 nan 8.150 nan 0.000 0.444 62 R N -0.378 120.248 120.500 0.211 0.000 2.148 62 R HA -0.097 4.243 4.340 0.001 0.000 0.227 62 R C 2.089 178.539 176.300 0.250 0.000 1.103 62 R CA 1.274 57.588 56.100 0.358 0.000 0.983 62 R CB -0.201 30.204 30.300 0.174 0.000 0.874 62 R HN 0.753 nan 8.270 nan 0.000 0.451 63 E N 0.184 120.470 120.200 0.143 0.000 2.072 63 E HA -0.198 4.152 4.350 0.001 0.000 0.191 63 E C 1.538 178.180 176.600 0.069 0.000 0.985 63 E CA 1.133 57.584 56.400 0.086 0.000 0.801 63 E CB 0.068 29.802 29.700 0.057 0.000 0.750 63 E HN 0.379 nan 8.360 nan 0.000 0.452 64 H N -0.890 118.161 119.070 -0.032 0.000 2.387 64 H HA -0.084 4.472 4.556 0.001 0.000 0.299 64 H C 1.499 176.788 175.328 -0.064 0.000 1.090 64 H CA 1.708 57.703 56.048 -0.088 0.000 1.332 64 H CB -0.147 29.499 29.762 -0.193 0.000 1.386 64 H HN 0.200 nan 8.280 nan 0.000 0.516 65 F N 0.161 120.185 119.950 0.122 0.000 2.373 65 F HA -0.257 4.270 4.527 0.001 0.000 0.300 65 F C 2.688 178.513 175.800 0.042 0.000 1.080 65 F CA 0.913 58.959 58.000 0.076 0.000 1.417 65 F CB -0.136 38.896 39.000 0.053 0.000 1.070 65 F HN 0.260 nan 8.300 nan 0.000 0.546 66 S N -0.449 115.358 115.700 0.177 0.000 2.356 66 S HA -0.262 4.209 4.470 0.001 0.000 0.223 66 S C 2.243 176.873 174.600 0.050 0.000 1.032 66 S CA 1.715 59.965 58.200 0.083 0.000 1.005 66 S CB -1.314 61.901 63.200 0.026 0.000 0.867 66 S HN 0.489 nan 8.310 nan 0.000 0.449 67 T N 0.052 114.623 114.554 0.029 0.000 2.833 67 T HA -0.010 4.340 4.350 0.001 0.000 0.269 67 T C 1.765 176.551 174.700 0.142 0.000 1.054 67 T CA 1.280 63.406 62.100 0.044 0.000 1.135 67 T CB -0.992 67.911 68.868 0.057 0.000 0.869 67 T HN 0.234 nan 8.240 nan 0.000 0.466 68 V N 1.308 121.321 119.914 0.164 0.000 2.515 68 V HA -0.100 4.021 4.120 0.001 0.000 0.250 68 V C 2.827 178.995 176.094 0.125 0.000 1.058 68 V CA 1.806 64.217 62.300 0.184 0.000 1.064 68 V CB -0.577 31.397 31.823 0.251 0.000 0.675 68 V HN 0.534 nan 8.190 nan 0.000 0.461 69 K N 0.276 120.733 120.400 0.095 0.000 2.002 69 K HA -0.179 4.141 4.320 0.001 0.000 0.209 69 K C 2.331 178.916 176.600 -0.025 0.000 1.048 69 K CA 2.065 58.371 56.287 0.032 0.000 0.930 69 K CB -0.474 32.041 32.500 0.026 0.000 0.714 69 K HN 0.707 nan 8.250 nan 0.000 0.438 70 T N -1.358 113.163 114.554 -0.054 0.000 2.812 70 T HA -0.120 4.231 4.350 0.001 0.000 0.264 70 T C 1.812 176.422 174.700 -0.151 0.000 1.042 70 T CA 0.903 62.926 62.100 -0.128 0.000 1.140 70 T CB -0.371 68.384 68.868 -0.188 0.000 0.870 70 T HN 0.174 nan 8.240 nan 0.000 0.445 71 H N 0.986 120.014 119.070 -0.070 0.000 2.421 71 H HA 0.173 4.730 4.556 0.000 0.000 0.298 71 H C 2.247 177.483 175.328 -0.153 0.000 1.087 71 H CA 1.131 57.127 56.048 -0.087 0.000 1.330 71 H CB -0.209 29.523 29.762 -0.051 0.000 1.388 71 H HN 0.349 nan 8.280 nan 0.000 0.526 72 L N 0.346 121.537 121.223 -0.052 0.000 2.109 72 L HA -0.110 4.230 4.340 0.001 0.000 0.207 72 L C 2.487 179.162 176.870 -0.325 0.000 1.086 72 L CA 1.493 56.183 54.840 -0.249 0.000 0.760 72 L CB -0.289 41.653 42.059 -0.194 0.000 0.910 72 L HN 0.332 nan 8.230 nan 0.000 0.437 73 T N -4.179 110.253 114.554 -0.203 0.000 2.995 73 T HA -0.136 4.214 4.350 0.001 0.000 0.269 73 T C 1.971 176.545 174.700 -0.210 0.000 1.091 73 T CA 1.121 63.102 62.100 -0.197 0.000 1.128 73 T CB -0.072 68.717 68.868 -0.132 0.000 0.891 73 T HN 0.229 nan 8.240 nan 0.000 0.492 74 S N 1.073 116.662 115.700 -0.186 0.000 2.362 74 S HA 0.052 4.523 4.470 0.001 0.000 0.221 74 S C 1.869 176.347 174.600 -0.202 0.000 1.032 74 S CA 0.435 58.542 58.200 -0.156 0.000 0.973 74 S CB -0.478 62.667 63.200 -0.092 0.000 0.849 74 S HN 0.374 nan 8.310 nan 0.000 0.465 75 L N 2.045 123.116 121.223 -0.253 0.000 2.353 75 L HA 0.162 4.502 4.340 0.001 0.000 0.220 75 L C 2.139 178.709 176.870 -0.500 0.000 1.133 75 L CA 1.584 56.236 54.840 -0.313 0.000 0.798 75 L CB -0.571 41.240 42.059 -0.413 0.000 0.922 75 L HN 0.214 nan 8.230 nan 0.000 0.445 76 K N -0.691 119.394 120.400 -0.525 0.000 2.365 76 K HA -0.037 4.283 4.320 0.001 0.000 0.199 76 K C 0.805 177.066 176.600 -0.565 0.000 1.045 76 K CA 1.313 57.258 56.287 -0.569 0.000 0.962 76 K CB -0.031 32.255 32.500 -0.357 0.000 0.759 76 K HN 0.559 nan 8.250 nan 0.000 0.469 77 T N -1.574 112.734 114.554 -0.412 0.000 3.258 77 T HA 0.281 4.632 4.350 0.001 0.000 0.259 77 T C 0.377 174.922 174.700 -0.259 0.000 0.963 77 T CA -0.614 61.308 62.100 -0.297 0.000 0.919 77 T CB 0.336 69.097 68.868 -0.179 0.000 1.110 77 T HN -0.117 nan 8.240 nan 0.000 0.550 78 K N 1.506 121.679 120.400 -0.378 0.000 2.469 78 K HA 0.365 4.686 4.320 0.001 0.000 0.204 78 K C -0.494 176.129 176.600 0.040 0.000 1.047 78 K CA -0.281 55.928 56.287 -0.131 0.000 1.072 78 K CB 0.408 32.902 32.500 -0.009 0.000 0.863 78 K HN 0.697 nan 8.250 nan 0.000 0.530 79 F N -1.202 118.759 119.950 0.018 0.000 2.804 79 F HA 0.329 4.856 4.527 0.000 0.000 0.320 79 F C -3.168 172.710 175.800 0.131 0.000 1.135 79 F CA -2.151 55.897 58.000 0.080 0.000 0.947 79 F CB 0.197 39.263 39.000 0.110 0.000 1.260 79 F HN -0.251 nan 8.300 nan 0.000 0.447 80 P HA 0.255 nan 4.420 nan 0.000 0.276 80 P C 0.587 178.140 177.300 0.423 0.000 1.243 80 P CA 0.417 63.682 63.100 0.274 0.000 0.768 80 P CB 1.384 33.223 31.700 0.232 0.000 0.856 81 A N 4.696 127.690 122.820 0.290 0.000 1.969 81 A HA -0.281 4.040 4.320 0.001 0.000 0.223 81 A C 1.671 179.501 177.584 0.411 0.000 1.218 81 A CA 2.113 54.356 52.037 0.344 0.000 0.667 81 A CB -1.147 17.961 19.000 0.180 0.000 0.826 81 A HN 0.589 nan 8.150 nan 0.000 0.472 82 E N -0.718 119.685 120.200 0.339 0.000 2.515 82 E HA -0.057 4.294 4.350 0.001 0.000 0.201 82 E C 1.426 178.263 176.600 0.395 0.000 1.071 82 E CA 0.873 57.478 56.400 0.342 0.000 0.880 82 E CB -0.116 29.724 29.700 0.233 0.000 0.828 82 E HN 0.816 nan 8.360 nan 0.000 0.540 83 Q N -0.825 119.245 119.800 0.450 0.000 2.157 83 Q HA 0.081 4.421 4.340 0.001 0.000 0.229 83 Q C 0.500 176.708 176.000 0.347 0.000 0.827 83 Q CA -0.325 55.710 55.803 0.387 0.000 1.055 83 Q CB 0.165 29.140 28.738 0.396 0.000 1.157 83 Q HN 0.409 nan 8.270 nan 0.000 0.482 84 Y N 0.378 120.836 120.300 0.264 0.000 2.049 84 Y HA -0.346 4.205 4.550 0.001 0.000 0.277 84 Y C 0.933 176.840 175.900 0.011 0.000 1.143 84 Y CA 2.230 60.376 58.100 0.076 0.000 1.115 84 Y CB -0.274 38.035 38.460 -0.252 0.000 0.975 84 Y HN 0.269 nan 8.280 nan 0.000 0.487 85 Y N 0.423 120.953 120.300 0.384 0.000 2.736 85 Y HA -0.110 4.441 4.550 0.001 0.000 0.298 85 Y C 2.520 178.344 175.900 -0.126 0.000 1.156 85 Y CA 1.133 59.307 58.100 0.123 0.000 1.384 85 Y CB -0.807 37.751 38.460 0.163 0.000 0.976 85 Y HN 0.197 nan 8.280 nan 0.000 0.556 86 R N -0.162 120.274 120.500 -0.105 0.000 2.127 86 R HA 0.012 4.353 4.340 0.001 0.000 0.217 86 R C 0.200 176.050 176.300 -0.751 0.000 1.074 86 R CA 0.881 56.702 56.100 -0.466 0.000 0.991 86 R CB -0.075 29.795 30.300 -0.717 0.000 0.895 86 R HN 0.355 nan 8.270 nan 0.000 0.450 87 F N -0.713 119.070 119.950 -0.278 0.000 2.791 87 F HA 0.202 4.730 4.527 0.001 0.000 0.308 87 F C 1.534 176.742 175.800 -0.987 0.000 1.138 87 F CA -0.480 57.309 58.000 -0.352 0.000 1.294 87 F CB -0.014 38.825 39.000 -0.270 0.000 0.975 87 F HN 0.103 nan 8.300 nan 0.000 0.512 88 H N 1.101 119.598 119.070 -0.956 0.000 2.290 88 H HA -0.164 4.393 4.556 0.001 0.000 0.298 88 H C 1.958 176.614 175.328 -1.120 0.000 1.087 88 H CA 1.712 56.953 56.048 -1.346 0.000 1.291 88 H CB 0.273 29.685 29.762 -0.583 0.000 1.369 88 H HN 0.158 nan 8.280 nan 0.000 0.492 89 E N 0.231 119.998 120.200 -0.723 0.000 2.393 89 E HA -0.174 4.176 4.350 0.001 0.000 0.201 89 E C 1.643 177.924 176.600 -0.532 0.000 1.025 89 E CA 0.632 56.678 56.400 -0.591 0.000 0.856 89 E CB -0.272 29.194 29.700 -0.391 0.000 0.771 89 E HN 0.672 nan 8.360 nan 0.000 0.526 90 H N -2.043 116.738 119.070 -0.482 0.000 2.535 90 H HA -0.080 4.476 4.556 0.001 0.000 0.273 90 H C 1.040 176.379 175.328 0.018 0.000 0.983 90 H CA 1.282 57.232 56.048 -0.165 0.000 1.238 90 H CB 0.096 29.844 29.762 -0.024 0.000 1.412 90 H HN 0.377 nan 8.280 nan 0.000 0.562 91 W N -0.331 121.032 121.300 0.106 0.000 2.304 91 W HA 0.360 5.021 4.660 0.000 0.000 0.326 91 W C 1.562 178.118 176.519 0.061 0.000 0.920 91 W CA -0.968 56.462 57.345 0.143 0.000 1.518 91 W CB -0.294 29.317 29.460 0.253 0.000 1.112 91 W HN -0.254 nan 8.180 nan 0.000 0.528 92 R N 0.787 121.167 120.500 -0.200 0.000 2.103 92 R HA -0.242 4.099 4.340 0.001 0.000 0.234 92 R C 1.952 178.316 176.300 0.108 0.000 1.132 92 R CA 2.513 58.508 56.100 -0.175 0.000 0.925 92 R CB -1.091 28.995 30.300 -0.357 0.000 0.842 92 R HN 0.256 nan 8.270 nan 0.000 0.430 93 F N 1.276 121.236 119.950 0.017 0.000 2.063 93 F HA -0.308 4.220 4.527 0.001 0.000 0.298 93 F C 2.014 177.899 175.800 0.141 0.000 1.105 93 F CA 2.213 60.254 58.000 0.068 0.000 1.215 93 F CB -0.559 38.468 39.000 0.046 0.000 0.972 93 F HN -0.094 nan 8.300 nan 0.000 0.483 94 V N 0.195 120.223 119.914 0.189 0.000 2.295 94 V HA -0.271 3.850 4.120 0.001 0.000 0.246 94 V C 2.329 178.508 176.094 0.142 0.000 1.049 94 V CA 1.717 64.102 62.300 0.141 0.000 1.024 94 V CB -1.095 30.925 31.823 0.327 0.000 0.648 94 V HN 0.445 nan 8.190 nan 0.000 0.447 95 L N 0.014 121.400 121.223 0.270 0.000 2.083 95 L HA -0.197 4.143 4.340 0.001 0.000 0.209 95 L C 2.553 179.552 176.870 0.216 0.000 1.083 95 L CA 1.915 56.940 54.840 0.308 0.000 0.752 95 L CB -0.673 41.667 42.059 0.469 0.000 0.899 95 L HN 0.346 nan 8.230 nan 0.000 0.433 96 Q N -1.461 118.416 119.800 0.129 0.000 2.167 96 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 96 Q C 2.246 178.288 176.000 0.069 0.000 0.970 96 Q CA 0.801 56.656 55.803 0.087 0.000 0.855 96 Q CB -0.063 28.688 28.738 0.022 0.000 0.911 96 Q HN 0.354 nan 8.270 nan 0.000 0.438 97 R N 0.615 121.095 120.500 -0.033 0.000 2.062 97 R HA -0.029 4.312 4.340 0.001 0.000 0.229 97 R C 2.216 178.659 176.300 0.238 0.000 1.128 97 R CA 0.963 57.109 56.100 0.077 0.000 0.960 97 R CB -0.553 29.682 30.300 -0.110 0.000 0.855 97 R HN 0.301 nan 8.270 nan 0.000 0.432 98 L N 0.427 121.771 121.223 0.201 0.000 2.131 98 L HA -0.146 4.194 4.340 0.001 0.000 0.210 98 L C 2.423 179.458 176.870 0.276 0.000 1.092 98 L CA 0.756 55.766 54.840 0.283 0.000 0.759 98 L CB -0.378 41.864 42.059 0.306 0.000 0.903 98 L HN -0.042 nan 8.230 nan 0.000 0.435 99 V N -0.306 119.754 119.914 0.243 0.000 2.307 99 V HA -0.290 3.831 4.120 0.001 0.000 0.245 99 V C 2.239 178.465 176.094 0.221 0.000 1.045 99 V CA 1.826 64.261 62.300 0.225 0.000 1.024 99 V CB -0.591 31.372 31.823 0.234 0.000 0.651 99 V HN 0.412 nan 8.190 nan 0.000 0.449 100 F N 0.972 120.989 119.950 0.112 0.000 2.069 100 F HA -0.199 4.329 4.527 0.001 0.000 0.298 100 F C 2.031 177.958 175.800 0.212 0.000 1.113 100 F CA 1.757 59.819 58.000 0.103 0.000 1.214 100 F CB -0.715 38.306 39.000 0.035 0.000 0.978 100 F HN 0.042 nan 8.300 nan 0.000 0.474 101 L N 0.351 121.350 121.223 -0.373 0.000 2.042 101 L HA -0.220 4.121 4.340 0.001 0.000 0.210 101 L C 2.900 179.856 176.870 0.144 0.000 1.076 101 L CA 1.349 56.023 54.840 -0.277 0.000 0.749 101 L CB -1.439 40.611 42.059 -0.015 0.000 0.893 101 L HN 0.353 nan 8.230 nan 0.000 0.432 102 A N 0.143 123.111 122.820 0.247 0.000 1.883 102 A HA -0.203 4.118 4.320 0.001 0.000 0.217 102 A C 2.553 180.185 177.584 0.080 0.000 1.186 102 A CA 1.884 53.944 52.037 0.038 0.000 0.624 102 A CB -0.796 18.094 19.000 -0.182 0.000 0.822 102 A HN 0.412 nan 8.150 nan 0.000 0.444 103 A N -1.298 121.600 122.820 0.130 0.000 1.940 103 A HA -0.089 4.232 4.320 0.001 0.000 0.219 103 A C 2.036 179.785 177.584 0.274 0.000 1.176 103 A CA 1.768 53.923 52.037 0.197 0.000 0.631 103 A CB -0.701 18.430 19.000 0.218 0.000 0.814 103 A HN 0.599 nan 8.150 nan 0.000 0.446 104 F N 0.720 120.670 119.950 -0.002 0.000 2.134 104 F HA -0.113 4.415 4.527 0.001 0.000 0.299 104 F C 2.356 178.179 175.800 0.039 0.000 1.097 104 F CA 1.349 59.350 58.000 0.003 0.000 1.264 104 F CB -0.794 38.060 39.000 -0.243 0.000 1.001 104 F HN 0.050 nan 8.300 nan 0.000 0.479 105 V N -0.290 119.650 119.914 0.043 0.000 2.237 105 V HA -0.313 3.807 4.120 0.001 0.000 0.245 105 V C 2.556 178.628 176.094 -0.037 0.000 1.046 105 V CA 1.813 64.072 62.300 -0.070 0.000 1.007 105 V CB -0.967 30.880 31.823 0.039 0.000 0.638 105 V HN 0.188 nan 8.190 nan 0.000 0.445 106 V N -0.831 119.097 119.914 0.023 0.000 2.324 106 V HA -0.337 3.784 4.120 0.001 0.000 0.250 106 V C 2.202 178.278 176.094 -0.030 0.000 1.060 106 V CA 2.665 64.968 62.300 0.005 0.000 1.042 106 V CB -0.859 30.993 31.823 0.048 0.000 0.650 106 V HN 0.687 nan 8.190 nan 0.000 0.450 107 Y N 0.299 120.581 120.300 -0.031 0.000 2.145 107 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 107 Y C 2.228 178.056 175.900 -0.120 0.000 1.145 107 Y CA 1.627 59.654 58.100 -0.122 0.000 1.148 107 Y CB -0.286 38.124 38.460 -0.083 0.000 0.981 107 Y HN 0.140 nan 8.280 nan 0.000 0.507 108 L N 0.435 121.562 121.223 -0.160 0.000 2.191 108 L HA -0.186 4.154 4.340 0.001 0.000 0.212 108 L C 2.290 178.992 176.870 -0.279 0.000 1.103 108 L CA 1.993 56.685 54.840 -0.246 0.000 0.769 108 L CB -0.470 41.428 42.059 -0.267 0.000 0.908 108 L HN 0.485 nan 8.230 nan 0.000 0.438 109 E N -1.334 118.727 120.200 -0.233 0.000 2.460 109 E HA -0.044 4.306 4.350 0.001 0.000 0.200 109 E C 1.309 177.796 176.600 -0.188 0.000 1.011 109 E CA 1.049 57.337 56.400 -0.186 0.000 0.912 109 E CB 0.316 29.940 29.700 -0.127 0.000 0.953 109 E HN 0.404 nan 8.360 nan 0.000 0.494 110 T N -2.498 111.915 114.554 -0.234 0.000 3.080 110 T HA 0.166 4.517 4.350 0.001 0.000 0.280 110 T C 0.110 174.644 174.700 -0.277 0.000 0.926 110 T CA -0.052 61.932 62.100 -0.193 0.000 0.883 110 T CB -0.074 68.729 68.868 -0.109 0.000 1.194 110 T HN 0.149 nan 8.240 nan 0.000 0.541 111 E N 1.937 121.816 120.200 -0.536 0.000 2.297 111 E HA -0.171 4.180 4.350 0.001 0.000 0.228 111 E C -0.141 176.236 176.600 -0.371 0.000 1.213 111 E CA 0.802 56.712 56.400 -0.816 0.000 0.712 111 E CB -1.844 27.532 29.700 -0.540 0.000 1.202 111 E HN 0.911 nan 8.360 nan 0.000 0.376 112 T N -2.783 111.638 114.554 -0.222 0.000 2.838 112 T HA 0.642 4.993 4.350 0.001 0.000 0.292 112 T C -0.707 174.115 174.700 0.203 0.000 1.113 112 T CA -1.172 60.962 62.100 0.057 0.000 1.008 112 T CB 1.772 70.683 68.868 0.071 0.000 1.259 112 T HN 0.105 nan 8.240 nan 0.000 0.520 113 L N 3.031 124.501 121.223 0.413 0.000 2.262 113 L HA 0.586 4.927 4.340 0.001 0.000 0.288 113 L C -0.011 177.035 176.870 0.293 0.000 1.035 113 L CA -0.660 54.458 54.840 0.465 0.000 0.820 113 L CB 0.421 42.790 42.059 0.517 0.000 1.204 113 L HN 0.720 nan 8.230 nan 0.000 0.424 114 V N 2.341 122.409 119.914 0.255 0.000 2.953 114 V HA 0.147 4.267 4.120 0.001 0.000 0.304 114 V C 1.000 177.249 176.094 0.258 0.000 1.138 114 V CA 0.184 62.607 62.300 0.205 0.000 1.266 114 V CB -0.527 31.412 31.823 0.194 0.000 0.923 114 V HN 0.927 nan 8.190 nan 0.000 0.505 115 T N 1.131 115.775 114.554 0.150 0.000 2.874 115 T HA 0.376 4.726 4.350 0.001 0.000 0.281 115 T C 0.884 175.565 174.700 -0.031 0.000 0.994 115 T CA -0.217 61.926 62.100 0.071 0.000 1.015 115 T CB 1.395 70.267 68.868 0.007 0.000 1.028 115 T HN 0.724 nan 8.240 nan 0.000 0.523 116 R N 0.561 120.834 120.500 -0.377 0.000 2.120 116 R HA -0.103 4.237 4.340 0.001 0.000 0.234 116 R C 2.106 178.284 176.300 -0.203 0.000 1.123 116 R CA 1.495 57.240 56.100 -0.591 0.000 0.975 116 R CB -0.170 29.611 30.300 -0.865 0.000 0.866 116 R HN 0.818 nan 8.270 nan 0.000 0.446 117 E N -0.055 120.060 120.200 -0.141 0.000 2.274 117 E HA -0.114 4.237 4.350 0.001 0.000 0.194 117 E C 1.569 178.147 176.600 -0.038 0.000 0.996 117 E CA 1.092 57.448 56.400 -0.072 0.000 0.840 117 E CB -0.130 29.533 29.700 -0.061 0.000 0.772 117 E HN 0.462 nan 8.360 nan 0.000 0.491 118 A N 1.371 124.176 122.820 -0.025 0.000 2.021 118 A HA 0.084 4.404 4.320 0.001 0.000 0.216 118 A C 2.468 180.040 177.584 -0.019 0.000 1.163 118 A CA 0.420 52.449 52.037 -0.013 0.000 0.676 118 A CB -0.267 18.736 19.000 0.005 0.000 0.818 118 A HN 0.114 nan 8.150 nan 0.000 0.453 119 V N 0.774 120.694 119.914 0.010 0.000 2.379 119 V HA -0.207 3.913 4.120 0.001 0.000 0.245 119 V C 3.034 179.127 176.094 -0.002 0.000 1.044 119 V CA 2.380 64.688 62.300 0.013 0.000 1.036 119 V CB -1.209 30.691 31.823 0.128 0.000 0.664 119 V HN 0.824 nan 8.190 nan 0.000 0.453 120 T N -1.464 113.098 114.554 0.013 0.000 2.720 120 T HA -0.275 4.076 4.350 0.001 0.000 0.268 120 T C 1.648 176.350 174.700 0.003 0.000 1.037 120 T CA 1.910 64.025 62.100 0.025 0.000 1.144 120 T CB -0.428 68.452 68.868 0.019 0.000 0.864 120 T HN 0.570 nan 8.240 nan 0.000 0.444 121 E N 0.874 121.064 120.200 -0.018 0.000 2.077 121 E HA 0.004 4.354 4.350 0.001 0.000 0.193 121 E C 2.239 178.810 176.600 -0.048 0.000 0.989 121 E CA 1.293 57.677 56.400 -0.027 0.000 0.800 121 E CB -0.312 29.371 29.700 -0.029 0.000 0.746 121 E HN 0.581 nan 8.360 nan 0.000 0.452 122 I N 0.828 121.341 120.570 -0.095 0.000 2.394 122 I HA -0.210 3.961 4.170 0.001 0.000 0.251 122 I C 1.630 177.663 176.117 -0.140 0.000 1.136 122 I CA 0.885 62.076 61.300 -0.182 0.000 1.425 122 I CB -0.072 37.696 38.000 -0.388 0.000 1.079 122 I HN 0.090 nan 8.210 nan 0.000 0.425 123 L N 1.040 122.222 121.223 -0.068 0.000 2.737 123 L HA 0.251 4.592 4.340 0.001 0.000 0.236 123 L C 1.554 178.451 176.870 0.046 0.000 1.219 123 L CA 0.112 54.975 54.840 0.037 0.000 1.021 123 L CB -0.597 41.516 42.059 0.089 0.000 1.291 123 L HN 0.437 nan 8.230 nan 0.000 0.470 124 G N 0.244 109.054 108.800 0.018 0.000 2.230 124 G HA2 -0.309 3.652 3.960 0.001 0.000 0.270 124 G HA3 -0.309 3.652 3.960 0.001 0.000 0.270 124 G C 0.675 175.581 174.900 0.009 0.000 0.987 124 G CA 0.329 45.434 45.100 0.007 0.000 0.664 124 G HN 0.274 nan 8.290 nan 0.000 0.539 125 I N 0.897 121.488 120.570 0.035 0.000 3.269 125 I HA 0.330 4.501 4.170 0.001 0.000 0.287 125 I C 0.833 176.972 176.117 0.036 0.000 1.152 125 I CA -0.349 60.988 61.300 0.061 0.000 1.263 125 I CB 0.525 38.594 38.000 0.115 0.000 1.439 125 I HN 0.486 nan 8.210 nan 0.000 0.637 126 E N 3.550 123.775 120.200 0.041 0.000 2.277 126 E HA 0.518 4.868 4.350 0.001 0.000 0.266 126 E C -2.915 173.707 176.600 0.037 0.000 0.901 126 E CA -1.945 54.471 56.400 0.026 0.000 0.782 126 E CB 1.562 31.273 29.700 0.018 0.000 1.228 126 E HN 0.217 nan 8.360 nan 0.000 0.424 127 P HA -0.005 nan 4.420 nan 0.000 0.271 127 P C 0.148 177.476 177.300 0.046 0.000 1.238 127 P CA -0.089 63.024 63.100 0.022 0.000 0.794 127 P CB 0.717 32.420 31.700 0.004 0.000 0.959 128 D N 0.372 120.786 120.400 0.023 0.000 2.263 128 D HA -0.141 4.500 4.640 0.001 0.000 0.208 128 D C 2.211 178.532 176.300 0.035 0.000 0.971 128 D CA 1.454 55.465 54.000 0.019 0.000 0.867 128 D CB -0.468 40.302 40.800 -0.050 0.000 0.929 128 D HN 0.430 nan 8.370 nan 0.000 0.492 129 R N 1.506 122.019 120.500 0.022 0.000 2.103 129 R HA -0.132 4.209 4.340 0.001 0.000 0.242 129 R C 1.590 177.914 176.300 0.041 0.000 1.142 129 R CA 1.086 57.199 56.100 0.021 0.000 0.960 129 R CB -0.839 29.467 30.300 0.010 0.000 0.858 129 R HN 0.210 nan 8.270 nan 0.000 0.439 130 E N -0.671 119.560 120.200 0.053 0.000 2.602 130 E HA 0.493 4.843 4.350 0.001 0.000 0.255 130 E C -0.336 176.322 176.600 0.097 0.000 1.268 130 E CA 0.189 56.625 56.400 0.059 0.000 1.007 130 E CB 0.761 30.484 29.700 0.039 0.000 1.208 130 E HN 0.503 nan 8.360 nan 0.000 0.584 131 K N -0.591 119.856 120.400 0.079 0.000 2.166 131 K HA 0.677 4.998 4.320 0.001 0.000 0.245 131 K C 0.457 177.072 176.600 0.025 0.000 0.967 131 K CA -0.095 56.250 56.287 0.097 0.000 0.863 131 K CB 1.303 33.867 32.500 0.106 0.000 1.107 131 K HN 0.701 nan 8.250 nan 0.000 0.436 132 G N -0.295 108.487 108.800 -0.030 0.000 2.390 132 G HA2 0.059 4.020 3.960 0.001 0.000 0.202 132 G HA3 0.059 4.020 3.960 0.001 0.000 0.202 132 G C -1.245 173.529 174.900 -0.209 0.000 1.210 132 G CA -0.257 44.833 45.100 -0.017 0.000 1.271 132 G HN 0.982 nan 8.290 nan 0.000 0.543 133 F N 4.260 124.034 119.950 -0.292 0.000 2.405 133 F HA 0.659 5.187 4.527 0.001 0.000 0.355 133 F C 0.997 176.563 175.800 -0.391 0.000 1.121 133 F CA -0.119 57.723 58.000 -0.263 0.000 1.112 133 F CB 0.759 39.721 39.000 -0.064 0.000 1.126 133 F HN 0.574 nan 8.300 nan 0.000 0.481 134 H N 3.556 122.361 119.070 -0.441 0.000 2.865 134 H HA 0.516 5.072 4.556 0.001 0.000 0.372 134 H C -1.633 173.593 175.328 -0.169 0.000 1.173 134 H CA -1.478 54.392 56.048 -0.297 0.000 1.147 134 H CB 2.292 31.834 29.762 -0.365 0.000 1.805 134 H HN 0.463 nan 8.280 nan 0.000 0.553 135 L N 2.801 124.102 121.223 0.130 0.000 2.272 135 L HA 0.170 4.510 4.340 0.001 0.000 0.284 135 L C -0.155 176.777 176.870 0.103 0.000 1.045 135 L CA -0.212 54.728 54.840 0.167 0.000 0.842 135 L CB 0.144 42.302 42.059 0.165 0.000 1.224 135 L HN 0.689 nan 8.230 nan 0.000 0.430 136 D N 3.023 123.497 120.400 0.124 0.000 2.382 136 D HA -0.018 4.622 4.640 0.001 0.000 0.240 136 D C 1.110 177.479 176.300 0.115 0.000 1.146 136 D CA -0.039 54.004 54.000 0.071 0.000 0.897 136 D CB 1.330 42.166 40.800 0.060 0.000 1.197 136 D HN 0.353 nan 8.370 nan 0.000 0.432 137 V N 2.206 122.162 119.914 0.069 0.000 2.490 137 V HA -0.190 3.931 4.120 0.001 0.000 0.250 137 V C 2.070 178.263 176.094 0.166 0.000 1.061 137 V CA 1.905 64.266 62.300 0.101 0.000 1.064 137 V CB -0.799 31.044 31.823 0.033 0.000 0.670 137 V HN 0.581 nan 8.190 nan 0.000 0.461 138 E N 0.071 120.356 120.200 0.142 0.000 2.072 138 E HA -0.160 4.190 4.350 0.001 0.000 0.190 138 E C 1.990 178.705 176.600 0.191 0.000 0.982 138 E CA 1.266 57.757 56.400 0.152 0.000 0.803 138 E CB -0.235 29.543 29.700 0.131 0.000 0.755 138 E HN 0.582 nan 8.360 nan 0.000 0.453 139 D N -0.505 120.033 120.400 0.230 0.000 2.144 139 D HA -0.179 4.462 4.640 0.001 0.000 0.200 139 D C 1.753 178.198 176.300 0.241 0.000 0.978 139 D CA 0.846 54.992 54.000 0.243 0.000 0.833 139 D CB -0.370 40.618 40.800 0.313 0.000 0.961 139 D HN 0.219 nan 8.370 nan 0.000 0.470 140 Y N 1.391 121.775 120.300 0.139 0.000 2.114 140 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 140 Y C 2.058 178.037 175.900 0.133 0.000 1.143 140 Y CA 1.092 59.267 58.100 0.125 0.000 1.135 140 Y CB -0.378 38.135 38.460 0.087 0.000 0.980 140 Y HN -0.150 nan 8.280 nan 0.000 0.499 141 L N -0.159 121.152 121.223 0.147 0.000 2.127 141 L HA -0.222 4.119 4.340 0.001 0.000 0.211 141 L C 2.552 179.513 176.870 0.151 0.000 1.089 141 L CA 1.822 56.728 54.840 0.111 0.000 0.757 141 L CB -1.573 40.600 42.059 0.190 0.000 0.899 141 L HN 0.254 nan 8.230 nan 0.000 0.434 142 S N -0.582 115.188 115.700 0.117 0.000 2.345 142 S HA -0.116 4.354 4.470 0.001 0.000 0.220 142 S C 1.991 176.612 174.600 0.035 0.000 1.031 142 S CA 1.184 59.433 58.200 0.082 0.000 0.996 142 S CB -0.626 62.627 63.200 0.089 0.000 0.882 142 S HN 0.580 nan 8.310 nan 0.000 0.445 143 G N 1.063 109.887 108.800 0.040 0.000 2.442 143 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 143 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 143 G C 1.443 176.378 174.900 0.058 0.000 1.141 143 G CA 1.017 46.162 45.100 0.074 0.000 0.763 143 G HN 0.415 nan 8.290 nan 0.000 0.554 144 V N 0.736 120.619 119.914 -0.051 0.000 2.343 144 V HA -0.103 4.017 4.120 0.001 0.000 0.247 144 V C 2.889 179.020 176.094 0.060 0.000 1.051 144 V CA 1.375 63.667 62.300 -0.012 0.000 1.036 144 V CB -0.316 31.444 31.823 -0.105 0.000 0.654 144 V HN 0.353 nan 8.190 nan 0.000 0.451 145 L N -0.847 120.403 121.223 0.045 0.000 2.093 145 L HA -0.141 4.200 4.340 0.001 0.000 0.208 145 L C 2.291 179.098 176.870 -0.106 0.000 1.085 145 L CA 1.463 56.269 54.840 -0.056 0.000 0.755 145 L CB -0.397 41.599 42.059 -0.106 0.000 0.904 145 L HN 0.275 nan 8.230 nan 0.000 0.435 146 I N -0.598 119.890 120.570 -0.137 0.000 2.315 146 I HA -0.293 3.878 4.170 0.001 0.000 0.248 146 I C 2.444 178.342 176.117 -0.365 0.000 1.117 146 I CA 0.823 61.923 61.300 -0.332 0.000 1.404 146 I CB -0.170 37.525 38.000 -0.508 0.000 1.071 146 I HN 0.237 nan 8.210 nan 0.000 0.419 147 L N 1.442 122.627 121.223 -0.063 0.000 2.046 147 L HA -0.160 4.181 4.340 0.001 0.000 0.208 147 L C 2.561 179.422 176.870 -0.016 0.000 1.077 147 L CA 2.180 57.092 54.840 0.120 0.000 0.747 147 L CB -0.936 41.283 42.059 0.266 0.000 0.896 147 L HN 0.184 nan 8.230 nan 0.000 0.432 148 A N -1.557 121.250 122.820 -0.023 0.000 1.940 148 A HA -0.240 4.080 4.320 0.001 0.000 0.219 148 A C 2.536 180.078 177.584 -0.071 0.000 1.176 148 A CA 2.021 54.034 52.037 -0.039 0.000 0.631 148 A CB -1.113 17.852 19.000 -0.060 0.000 0.814 148 A HN 0.562 nan 8.150 nan 0.000 0.446 149 S N -0.893 114.736 115.700 -0.117 0.000 2.355 149 S HA -0.174 4.297 4.470 0.001 0.000 0.222 149 S C 2.057 176.585 174.600 -0.120 0.000 1.031 149 S CA 1.708 59.836 58.200 -0.121 0.000 0.993 149 S CB -0.284 62.820 63.200 -0.160 0.000 0.859 149 S HN 0.638 nan 8.310 nan 0.000 0.453 150 E N 1.207 121.305 120.200 -0.170 0.000 2.051 150 E HA -0.072 4.278 4.350 0.001 0.000 0.192 150 E C 1.994 178.554 176.600 -0.067 0.000 0.991 150 E CA 1.392 57.707 56.400 -0.142 0.000 0.799 150 E CB -0.488 29.079 29.700 -0.221 0.000 0.748 150 E HN 0.541 nan 8.360 nan 0.000 0.449 151 L N 0.562 121.735 121.223 -0.084 0.000 2.083 151 L HA -0.182 4.158 4.340 0.001 0.000 0.209 151 L C 2.614 179.501 176.870 0.028 0.000 1.083 151 L CA 1.516 56.340 54.840 -0.027 0.000 0.752 151 L CB -0.755 41.252 42.059 -0.087 0.000 0.899 151 L HN 0.286 nan 8.230 nan 0.000 0.433 152 S N -0.101 115.604 115.700 0.008 0.000 2.383 152 S HA -0.240 4.230 4.470 0.001 0.000 0.227 152 S C 2.102 176.722 174.600 0.034 0.000 1.026 152 S CA 0.932 59.147 58.200 0.026 0.000 0.981 152 S CB -0.378 62.827 63.200 0.009 0.000 0.818 152 S HN 0.406 nan 8.310 nan 0.000 0.472 153 R N 0.386 120.894 120.500 0.014 0.000 2.081 153 R HA -0.026 4.315 4.340 0.001 0.000 0.235 153 R C 2.339 178.688 176.300 0.082 0.000 1.131 153 R CA 1.378 57.480 56.100 0.003 0.000 0.960 153 R CB -0.554 29.701 30.300 -0.076 0.000 0.856 153 R HN 0.444 nan 8.270 nan 0.000 0.436 154 L N 1.327 122.657 121.223 0.177 0.000 1.989 154 L HA -0.201 4.140 4.340 0.001 0.000 0.211 154 L C 2.464 179.439 176.870 0.175 0.000 1.071 154 L CA 2.455 57.459 54.840 0.273 0.000 0.749 154 L CB -0.800 41.422 42.059 0.271 0.000 0.890 154 L HN 0.411 nan 8.230 nan 0.000 0.431 155 S N -1.752 114.029 115.700 0.135 0.000 2.374 155 S HA -0.232 4.239 4.470 0.001 0.000 0.227 155 S C 1.983 176.642 174.600 0.099 0.000 1.037 155 S CA 1.671 59.941 58.200 0.116 0.000 1.024 155 S CB -1.412 61.853 63.200 0.108 0.000 0.861 155 S HN 0.265 nan 8.310 nan 0.000 0.456 156 V N 3.410 123.377 119.914 0.087 0.000 2.233 156 V HA -0.244 3.876 4.120 0.001 0.000 0.247 156 V C 2.511 178.650 176.094 0.076 0.000 1.050 156 V CA 2.403 64.746 62.300 0.071 0.000 1.010 156 V CB -1.266 30.586 31.823 0.048 0.000 0.637 156 V HN 0.610 nan 8.190 nan 0.000 0.444 157 N N -0.171 118.586 118.700 0.095 0.000 2.272 157 N HA -0.155 4.586 4.740 0.001 0.000 0.185 157 N C 1.873 177.429 175.510 0.075 0.000 1.014 157 N CA 1.312 54.423 53.050 0.102 0.000 0.870 157 N CB -0.140 38.453 38.487 0.176 0.000 0.975 157 N HN 0.376 nan 8.380 nan 0.000 0.433 158 S N 0.079 115.822 115.700 0.071 0.000 2.423 158 S HA -0.042 4.429 4.470 0.001 0.000 0.231 158 S C 2.086 176.666 174.600 -0.034 0.000 1.014 158 S CA 0.498 58.706 58.200 0.014 0.000 0.965 158 S CB -0.002 63.215 63.200 0.028 0.000 0.785 158 S HN 0.123 nan 8.310 nan 0.000 0.495 159 V N 1.635 121.568 119.914 0.031 0.000 2.453 159 V HA -0.104 4.016 4.120 0.001 0.000 0.247 159 V C 2.719 178.860 176.094 0.078 0.000 1.048 159 V CA 1.985 64.336 62.300 0.085 0.000 1.049 159 V CB -0.881 31.020 31.823 0.128 0.000 0.672 159 V HN 0.668 nan 8.190 nan 0.000 0.457 160 T N -1.063 113.523 114.554 0.054 0.000 3.160 160 T HA 0.128 4.478 4.350 0.001 0.000 0.257 160 T C 1.386 176.095 174.700 0.014 0.000 1.147 160 T CA 1.083 63.213 62.100 0.050 0.000 1.064 160 T CB 0.018 68.916 68.868 0.049 0.000 0.949 160 T HN 0.424 nan 8.240 nan 0.000 0.526 161 A N -0.332 122.469 122.820 -0.032 0.000 2.252 161 A HA 0.647 4.967 4.320 0.001 0.000 0.213 161 A C 1.936 179.428 177.584 -0.154 0.000 1.188 161 A CA 0.647 52.645 52.037 -0.064 0.000 0.863 161 A CB -0.434 18.533 19.000 -0.054 0.000 0.893 161 A HN 1.227 nan 8.150 nan 0.000 0.495 162 G N -0.262 108.366 108.800 -0.286 0.000 2.176 162 G HA2 -0.221 3.740 3.960 0.001 0.000 0.232 162 G HA3 -0.221 3.740 3.960 0.001 0.000 0.232 162 G C 0.010 174.274 174.900 -1.060 0.000 0.986 162 G CA 0.302 45.015 45.100 -0.646 0.000 0.643 162 G HN 0.527 nan 8.290 nan 0.000 0.522 163 D N 0.532 120.555 120.400 -0.627 0.000 2.563 163 D HA 0.385 5.026 4.640 0.001 0.000 0.222 163 D C 1.096 177.169 176.300 -0.379 0.000 1.145 163 D CA -0.776 52.957 54.000 -0.444 0.000 1.001 163 D CB -0.671 40.010 40.800 -0.197 0.000 1.049 163 D HN 0.482 nan 8.370 nan 0.000 0.515 164 Y N 0.894 121.110 120.300 -0.141 0.000 2.584 164 Y HA 0.017 4.568 4.550 0.001 0.000 0.317 164 Y C 2.263 178.136 175.900 -0.045 0.000 1.208 164 Y CA -0.243 57.737 58.100 -0.200 0.000 1.299 164 Y CB 0.210 38.350 38.460 -0.534 0.000 1.047 164 Y HN 0.228 nan 8.280 nan 0.000 0.506 165 S N -0.424 115.334 115.700 0.097 0.000 2.545 165 S HA 0.032 4.502 4.470 0.001 0.000 0.232 165 S C 2.101 176.858 174.600 0.260 0.000 1.070 165 S CA -0.048 58.263 58.200 0.184 0.000 0.923 165 S CB 0.130 63.436 63.200 0.178 0.000 0.806 165 S HN 0.350 nan 8.310 nan 0.000 0.506 166 R N 1.337 121.929 120.500 0.153 0.000 2.113 166 R HA -0.098 4.242 4.340 0.001 0.000 0.244 166 R C -0.897 175.544 176.300 0.235 0.000 1.142 166 R CA 2.076 58.279 56.100 0.172 0.000 0.953 166 R CB -1.642 28.717 30.300 0.098 0.000 0.860 166 R HN 0.383 nan 8.270 nan 0.000 0.438 167 P HA -0.163 nan 4.420 nan 0.000 0.216 167 P C 1.106 178.512 177.300 0.176 0.000 1.153 167 P CA 1.231 64.429 63.100 0.163 0.000 0.858 167 P CB -0.027 31.752 31.700 0.131 0.000 0.789 168 L N -2.113 119.213 121.223 0.172 0.000 2.083 168 L HA -0.183 4.158 4.340 0.001 0.000 0.209 168 L C 2.321 179.250 176.870 0.100 0.000 1.083 168 L CA 1.935 56.840 54.840 0.108 0.000 0.752 168 L CB -1.621 40.465 42.059 0.045 0.000 0.899 168 L HN 0.106 nan 8.230 nan 0.000 0.433 169 H N -1.368 117.789 119.070 0.145 0.000 2.363 169 H HA 0.015 4.572 4.556 0.001 0.000 0.301 169 H C 2.277 177.763 175.328 0.263 0.000 1.074 169 H CA 1.297 57.454 56.048 0.182 0.000 1.354 169 H CB -0.111 29.744 29.762 0.155 0.000 1.397 169 H HN 0.165 nan 8.280 nan 0.000 0.516 170 I N -0.485 120.316 120.570 0.385 0.000 2.226 170 I HA -0.309 3.862 4.170 0.001 0.000 0.245 170 I C 2.557 178.827 176.117 0.256 0.000 1.100 170 I CA 1.268 62.757 61.300 0.314 0.000 1.374 170 I CB -0.302 37.824 38.000 0.211 0.000 1.057 170 I HN 0.237 nan 8.210 nan 0.000 0.413 171 S N 0.459 116.277 115.700 0.196 0.000 2.359 171 S HA -0.229 4.241 4.470 0.001 0.000 0.223 171 S C 2.096 176.782 174.600 0.143 0.000 1.039 171 S CA 2.492 60.777 58.200 0.141 0.000 1.042 171 S CB -0.431 62.837 63.200 0.114 0.000 0.915 171 S HN 0.469 nan 8.310 nan 0.000 0.439 172 T N 1.198 115.850 114.554 0.162 0.000 2.759 172 T HA -0.091 4.260 4.350 0.001 0.000 0.269 172 T C 1.392 176.219 174.700 0.211 0.000 1.042 172 T CA 1.519 63.712 62.100 0.156 0.000 1.140 172 T CB -0.547 68.411 68.868 0.151 0.000 0.864 172 T HN 0.485 nan 8.240 nan 0.000 0.455 173 F N 1.573 121.603 119.950 0.133 0.000 2.084 173 F HA 0.085 4.613 4.527 0.001 0.000 0.296 173 F C 2.033 177.880 175.800 0.078 0.000 1.111 173 F CA 0.642 58.723 58.000 0.135 0.000 1.224 173 F CB -0.448 38.665 39.000 0.188 0.000 0.991 173 F HN 0.052 nan 8.300 nan 0.000 0.471 174 I N 0.269 120.865 120.570 0.042 0.000 2.226 174 I HA -0.341 3.829 4.170 0.001 0.000 0.245 174 I C 2.135 178.208 176.117 -0.072 0.000 1.100 174 I CA 1.281 62.534 61.300 -0.078 0.000 1.374 174 I CB -0.702 37.303 38.000 0.009 0.000 1.057 174 I HN 0.209 nan 8.210 nan 0.000 0.413 175 N N 0.882 119.579 118.700 -0.006 0.000 2.205 175 N HA -0.194 4.546 4.740 0.001 0.000 0.186 175 N C 1.688 177.191 175.510 -0.011 0.000 1.015 175 N CA 1.338 54.392 53.050 0.005 0.000 0.862 175 N CB -0.113 38.394 38.487 0.033 0.000 0.986 175 N HN 0.496 nan 8.380 nan 0.000 0.429 176 E N 0.493 120.664 120.200 -0.047 0.000 2.107 176 E HA -0.054 4.297 4.350 0.001 0.000 0.191 176 E C 2.110 178.654 176.600 -0.093 0.000 0.982 176 E CA 0.413 56.778 56.400 -0.059 0.000 0.809 176 E CB 0.016 29.679 29.700 -0.060 0.000 0.756 176 E HN 0.330 nan 8.360 nan 0.000 0.459 177 L N 1.079 122.194 121.223 -0.179 0.000 2.017 177 L HA -0.199 4.142 4.340 0.001 0.000 0.208 177 L C 2.433 179.402 176.870 0.164 0.000 1.073 177 L CA 1.123 55.926 54.840 -0.062 0.000 0.745 177 L CB -0.480 41.515 42.059 -0.106 0.000 0.894 177 L HN 0.125 nan 8.230 nan 0.000 0.432 178 D N -0.164 120.299 120.400 0.104 0.000 2.106 178 D HA -0.231 4.409 4.640 0.001 0.000 0.191 178 D C 2.372 178.771 176.300 0.165 0.000 0.997 178 D CA 1.783 55.879 54.000 0.159 0.000 0.834 178 D CB 0.024 40.861 40.800 0.062 0.000 0.956 178 D HN 0.156 nan 8.370 nan 0.000 0.448 179 S N -0.947 114.802 115.700 0.081 0.000 2.370 179 S HA -0.102 4.369 4.470 0.001 0.000 0.226 179 S C 2.169 176.793 174.600 0.040 0.000 1.033 179 S CA 1.990 60.223 58.200 0.054 0.000 1.011 179 S CB -0.793 62.422 63.200 0.026 0.000 0.852 179 S HN 0.385 nan 8.310 nan 0.000 0.457 180 G N 0.018 108.830 108.800 0.020 0.000 2.421 180 G HA2 -0.124 3.836 3.960 0.001 0.000 0.216 180 G HA3 -0.124 3.836 3.960 0.001 0.000 0.216 180 G C 1.141 175.971 174.900 -0.118 0.000 1.171 180 G CA 0.772 45.832 45.100 -0.067 0.000 0.775 180 G HN 0.581 nan 8.290 nan 0.000 0.543 181 F N 0.453 120.333 119.950 -0.118 0.000 2.451 181 F HA 0.115 4.643 4.527 0.001 0.000 0.299 181 F C 2.644 178.281 175.800 -0.272 0.000 1.101 181 F CA 0.886 58.724 58.000 -0.270 0.000 1.436 181 F CB 0.080 38.814 39.000 -0.444 0.000 1.074 181 F HN 0.034 nan 8.300 nan 0.000 0.553 182 R N 0.341 120.877 120.500 0.059 0.000 2.193 182 R HA -0.011 4.329 4.340 0.001 0.000 0.213 182 R C 1.724 178.024 176.300 -0.001 0.000 1.055 182 R CA 0.620 56.753 56.100 0.055 0.000 0.995 182 R CB -0.139 30.210 30.300 0.083 0.000 0.893 182 R HN 0.313 nan 8.270 nan 0.000 0.459 183 L N 0.870 122.074 121.223 -0.033 0.000 2.552 183 L HA 0.088 4.428 4.340 0.001 0.000 0.227 183 L C 0.292 177.125 176.870 -0.062 0.000 1.146 183 L CA 0.244 55.057 54.840 -0.044 0.000 0.858 183 L CB -0.079 41.947 42.059 -0.055 0.000 0.969 183 L HN 0.105 nan 8.230 nan 0.000 0.451 184 L N -0.498 120.673 121.223 -0.086 0.000 2.334 184 L HA 0.331 4.671 4.340 0.001 0.000 0.272 184 L C -0.109 176.725 176.870 -0.061 0.000 1.020 184 L CA -0.542 54.245 54.840 -0.089 0.000 0.812 184 L CB 1.312 43.289 42.059 -0.136 0.000 1.264 184 L HN -0.122 nan 8.230 nan 0.000 0.439 185 N N 2.245 120.921 118.700 -0.040 0.000 3.012 185 N HA 0.313 5.053 4.740 0.001 0.000 0.270 185 N C -0.746 174.758 175.510 -0.011 0.000 1.469 185 N CA -0.373 52.667 53.050 -0.017 0.000 0.928 185 N CB 0.098 38.579 38.487 -0.010 0.000 1.219 185 N HN 0.482 nan 8.380 nan 0.000 0.492 186 L N 1.681 122.897 121.223 -0.013 0.000 2.559 186 L HA -0.002 4.338 4.340 0.001 0.000 0.282 186 L C 1.320 178.205 176.870 0.025 0.000 1.232 186 L CA 0.235 55.081 54.840 0.010 0.000 0.885 186 L CB 0.448 42.521 42.059 0.023 0.000 1.131 186 L HN 0.362 nan 8.230 nan 0.000 0.498 187 K N 1.836 122.251 120.400 0.024 0.000 2.403 187 K HA 0.057 4.377 4.320 0.001 0.000 0.199 187 K C 0.470 177.087 176.600 0.028 0.000 1.199 187 K CA 0.042 56.342 56.287 0.022 0.000 0.924 187 K CB -0.126 32.381 32.500 0.012 0.000 1.137 187 K HN 0.605 nan 8.250 nan 0.000 0.510 188 N N 2.389 121.109 118.700 0.034 0.000 2.359 188 N HA -0.095 4.645 4.740 0.001 0.000 0.261 188 N C -0.019 175.516 175.510 0.041 0.000 1.267 188 N CA 0.044 53.117 53.050 0.038 0.000 0.864 188 N CB 0.673 39.190 38.487 0.050 0.000 1.063 188 N HN -0.061 nan 8.380 nan 0.000 0.474 189 D N 1.628 122.047 120.400 0.032 0.000 2.097 189 D HA -0.146 4.494 4.640 0.001 0.000 0.195 189 D C 1.618 177.938 176.300 0.034 0.000 0.989 189 D CA 1.379 55.396 54.000 0.029 0.000 0.827 189 D CB -0.045 40.767 40.800 0.019 0.000 0.966 189 D HN 0.460 nan 8.370 nan 0.000 0.456 190 S N 0.103 115.824 115.700 0.036 0.000 2.351 190 S HA -0.145 4.326 4.470 0.001 0.000 0.220 190 S C 1.823 176.451 174.600 0.047 0.000 1.035 190 S CA 0.577 58.800 58.200 0.038 0.000 1.031 190 S CB -0.472 62.754 63.200 0.043 0.000 0.928 190 S HN 0.176 nan 8.310 nan 0.000 0.433 191 L N 2.139 123.399 121.223 0.063 0.000 1.990 191 L HA -0.116 4.225 4.340 0.001 0.000 0.213 191 L C 2.382 179.305 176.870 0.088 0.000 1.072 191 L CA 1.894 56.783 54.840 0.080 0.000 0.755 191 L CB -0.559 41.559 42.059 0.097 0.000 0.889 191 L HN 0.174 nan 8.230 nan 0.000 0.432 192 R N -0.415 120.138 120.500 0.088 0.000 2.096 192 R HA -0.187 4.154 4.340 0.001 0.000 0.235 192 R C 2.339 178.683 176.300 0.074 0.000 1.127 192 R CA 1.883 58.053 56.100 0.117 0.000 0.968 192 R CB -0.236 30.121 30.300 0.095 0.000 0.861 192 R HN 0.449 nan 8.270 nan 0.000 0.440 193 K N 1.167 121.590 120.400 0.038 0.000 2.209 193 K HA -0.180 4.141 4.320 0.001 0.000 0.204 193 K C 1.969 178.563 176.600 -0.011 0.000 1.048 193 K CA 1.662 57.954 56.287 0.009 0.000 0.940 193 K CB -0.558 31.949 32.500 0.011 0.000 0.729 193 K HN 0.379 nan 8.250 nan 0.000 0.451 194 R N -1.692 118.809 120.500 0.002 0.000 2.080 194 R HA -0.020 4.320 4.340 0.001 0.000 0.222 194 R C 2.254 178.510 176.300 -0.074 0.000 1.107 194 R CA 1.045 57.127 56.100 -0.029 0.000 0.980 194 R CB -0.407 29.885 30.300 -0.013 0.000 0.879 194 R HN 0.542 nan 8.270 nan 0.000 0.439 195 Y N 2.150 122.331 120.300 -0.198 0.000 2.193 195 Y HA -0.234 4.316 4.550 0.001 0.000 0.285 195 Y C 1.212 176.943 175.900 -0.282 0.000 1.166 195 Y CA 1.816 59.718 58.100 -0.329 0.000 1.181 195 Y CB -0.409 37.895 38.460 -0.260 0.000 0.976 195 Y HN 0.148 nan 8.280 nan 0.000 0.520 196 D N -0.387 119.786 120.400 -0.378 0.000 2.354 196 D HA -0.094 4.546 4.640 0.001 0.000 0.216 196 D C 2.158 178.161 176.300 -0.495 0.000 0.970 196 D CA 1.233 54.950 54.000 -0.471 0.000 0.905 196 D CB -0.552 40.106 40.800 -0.236 0.000 0.903 196 D HN 0.567 nan 8.370 nan 0.000 0.508 197 G N -0.192 108.398 108.800 -0.350 0.000 2.744 197 G HA2 -0.045 3.916 3.960 0.001 0.000 0.211 197 G HA3 -0.045 3.916 3.960 0.001 0.000 0.211 197 G C 1.580 176.296 174.900 -0.306 0.000 1.146 197 G CA -0.289 44.668 45.100 -0.239 0.000 0.787 197 G HN 0.238 nan 8.290 nan 0.000 0.534 198 L N 0.568 121.559 121.223 -0.387 0.000 2.042 198 L HA -0.115 4.225 4.340 0.001 0.000 0.210 198 L C 3.494 180.176 176.870 -0.313 0.000 1.076 198 L CA 2.032 56.683 54.840 -0.315 0.000 0.749 198 L CB -0.344 41.519 42.059 -0.326 0.000 0.893 198 L HN 0.383 nan 8.230 nan 0.000 0.432 199 K N -0.413 119.694 120.400 -0.488 0.000 2.160 199 K HA -0.250 4.071 4.320 0.001 0.000 0.206 199 K C 1.602 178.011 176.600 -0.318 0.000 1.047 199 K CA 2.074 58.097 56.287 -0.441 0.000 0.930 199 K CB -1.461 30.683 32.500 -0.593 0.000 0.720 199 K HN 0.534 nan 8.250 nan 0.000 0.450 200 Y N 0.866 121.090 120.300 -0.128 0.000 2.220 200 Y HA -0.115 4.435 4.550 0.001 0.000 0.291 200 Y C 2.460 178.314 175.900 -0.077 0.000 1.129 200 Y CA 0.395 58.438 58.100 -0.094 0.000 1.161 200 Y CB 0.215 38.619 38.460 -0.094 0.000 0.997 200 Y HN 0.279 nan 8.280 nan 0.000 0.522 201 D N -0.107 120.317 120.400 0.040 0.000 2.117 201 D HA -0.152 4.489 4.640 0.001 0.000 0.197 201 D C 2.280 178.581 176.300 0.001 0.000 0.987 201 D CA 1.157 55.162 54.000 0.008 0.000 0.829 201 D CB -0.376 40.405 40.800 -0.032 0.000 0.961 201 D HN 0.141 nan 8.370 nan 0.000 0.460 202 V N 1.327 121.224 119.914 -0.029 0.000 2.295 202 V HA -0.243 3.877 4.120 0.001 0.000 0.246 202 V C 2.512 178.608 176.094 0.004 0.000 1.049 202 V CA 1.695 63.983 62.300 -0.019 0.000 1.024 202 V CB -0.421 31.372 31.823 -0.049 0.000 0.648 202 V HN 0.186 nan 8.190 nan 0.000 0.447 203 K N 0.241 120.645 120.400 0.007 0.000 2.057 203 K HA -0.229 4.091 4.320 0.001 0.000 0.206 203 K C 2.317 178.937 176.600 0.033 0.000 1.050 203 K CA 1.724 58.024 56.287 0.022 0.000 0.935 203 K CB -0.175 32.352 32.500 0.045 0.000 0.715 203 K HN 0.354 nan 8.250 nan 0.000 0.439 204 K N 0.564 120.989 120.400 0.043 0.000 2.002 204 K HA -0.115 4.205 4.320 0.001 0.000 0.209 204 K C 1.962 178.593 176.600 0.052 0.000 1.048 204 K CA 1.595 57.907 56.287 0.041 0.000 0.930 204 K CB -0.057 32.465 32.500 0.036 0.000 0.714 204 K HN 0.035 nan 8.250 nan 0.000 0.438 205 V N 1.798 121.743 119.914 0.053 0.000 2.332 205 V HA -0.249 3.872 4.120 0.001 0.000 0.248 205 V C 2.032 178.174 176.094 0.080 0.000 1.055 205 V CA 2.018 64.359 62.300 0.069 0.000 1.038 205 V CB -0.517 31.349 31.823 0.071 0.000 0.651 205 V HN 0.407 nan 8.190 nan 0.000 0.450 206 E N -0.197 120.043 120.200 0.067 0.000 2.118 206 E HA -0.250 4.100 4.350 0.001 0.000 0.195 206 E C 2.245 178.911 176.600 0.109 0.000 0.992 206 E CA 1.482 57.929 56.400 0.078 0.000 0.804 206 E CB -0.128 29.601 29.700 0.049 0.000 0.741 206 E HN 0.704 nan 8.360 nan 0.000 0.458 207 E N 0.122 120.374 120.200 0.087 0.000 2.107 207 E HA -0.132 4.218 4.350 0.001 0.000 0.191 207 E C 2.174 178.887 176.600 0.188 0.000 0.982 207 E CA 0.783 57.255 56.400 0.120 0.000 0.809 207 E CB 0.109 29.841 29.700 0.053 0.000 0.756 207 E HN 0.051 nan 8.360 nan 0.000 0.459 208 V N 0.887 120.879 119.914 0.131 0.000 2.295 208 V HA -0.243 3.877 4.120 0.001 0.000 0.246 208 V C 2.310 178.481 176.094 0.129 0.000 1.049 208 V CA 1.341 63.714 62.300 0.120 0.000 1.024 208 V CB -0.298 31.584 31.823 0.099 0.000 0.648 208 V HN 0.146 nan 8.190 nan 0.000 0.447 209 V N -0.844 119.150 119.914 0.134 0.000 2.332 209 V HA -0.320 3.800 4.120 0.001 0.000 0.248 209 V C 2.196 178.372 176.094 0.137 0.000 1.055 209 V CA 2.614 64.989 62.300 0.126 0.000 1.038 209 V CB -0.753 31.142 31.823 0.120 0.000 0.651 209 V HN 0.716 nan 8.190 nan 0.000 0.450 210 Y N 1.567 121.898 120.300 0.051 0.000 2.128 210 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 210 Y C 2.364 178.293 175.900 0.050 0.000 1.154 210 Y CA 2.188 60.315 58.100 0.045 0.000 1.149 210 Y CB -0.425 38.056 38.460 0.035 0.000 0.976 210 Y HN 0.348 nan 8.280 nan 0.000 0.505 211 D N 0.351 120.802 120.400 0.085 0.000 2.149 211 D HA -0.199 4.441 4.640 0.001 0.000 0.198 211 D C 2.268 178.542 176.300 -0.044 0.000 0.990 211 D CA 1.714 55.707 54.000 -0.012 0.000 0.839 211 D CB -0.403 40.454 40.800 0.093 0.000 0.948 211 D HN 0.439 nan 8.370 nan 0.000 0.460 212 L N 0.134 121.368 121.223 0.018 0.000 2.023 212 L HA -0.121 4.219 4.340 0.001 0.000 0.205 212 L C 2.595 179.521 176.870 0.092 0.000 1.073 212 L CA 0.890 55.790 54.840 0.099 0.000 0.745 212 L CB -0.638 41.477 42.059 0.094 0.000 0.900 212 L HN -0.027 nan 8.230 nan 0.000 0.435 213 S N 0.241 115.943 115.700 0.003 0.000 2.372 213 S HA -0.213 4.257 4.470 0.001 0.000 0.227 213 S C 2.037 176.565 174.600 -0.120 0.000 1.044 213 S CA 1.385 59.560 58.200 -0.042 0.000 1.050 213 S CB -0.163 63.006 63.200 -0.052 0.000 0.901 213 S HN 0.202 nan 8.310 nan 0.000 0.447 214 I N 1.082 121.505 120.570 -0.245 0.000 2.179 214 I HA -0.075 4.096 4.170 0.001 0.000 0.242 214 I C 2.606 178.632 176.117 -0.152 0.000 1.088 214 I CA 1.403 62.551 61.300 -0.254 0.000 1.357 214 I CB -1.204 36.544 38.000 -0.421 0.000 1.051 214 I HN 0.257 nan 8.210 nan 0.000 0.409 215 R N 0.210 120.648 120.500 -0.104 0.000 2.152 215 R HA -0.071 4.269 4.340 0.001 0.000 0.232 215 R C 1.569 177.731 176.300 -0.230 0.000 1.117 215 R CA 1.435 57.488 56.100 -0.077 0.000 0.981 215 R CB -0.235 30.118 30.300 0.089 0.000 0.870 215 R HN 0.541 nan 8.270 nan 0.000 0.451 216 G N -2.357 106.304 108.800 -0.231 0.000 3.898 216 G HA2 -0.160 3.800 3.960 0.001 0.000 0.196 216 G HA3 -0.160 3.800 3.960 0.001 0.000 0.196 216 G C -0.176 174.531 174.900 -0.321 0.000 1.322 216 G CA -0.253 44.619 45.100 -0.381 0.000 0.942 216 G HN 0.116 nan 8.290 nan 0.000 0.400 217 F N 2.387 122.278 119.950 -0.098 0.000 2.545 217 F HA 0.511 5.039 4.527 0.001 0.000 0.348 217 F C 0.869 176.657 175.800 -0.020 0.000 1.163 217 F CA 0.775 58.746 58.000 -0.048 0.000 1.331 217 F CB -0.078 38.891 39.000 -0.053 0.000 1.138 217 F HN 0.888 nan 8.300 nan 0.000 0.602 218 N N 0.000 118.815 118.700 0.192 0.000 1.763 218 N HA 0.000 4.740 4.740 0.001 0.000 0.220 218 N CA 0.000 53.119 53.050 0.116 0.000 0.885 218 N CB 0.000 38.523 38.487 0.061 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667