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 1l8i_1_I DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.709 174.700 0.015 0.000 1.109 12 T CA 0.000 62.109 62.100 0.015 0.000 1.349 12 T CB 0.000 68.877 68.868 0.015 0.000 0.612 13 N N 0.036 118.745 118.700 0.015 0.000 2.184 13 N HA 0.441 5.182 4.740 0.001 0.000 0.206 13 N C -0.628 174.891 175.510 0.014 0.000 1.151 13 N CA -0.045 53.012 53.050 0.012 0.000 0.878 13 N CB 0.604 39.096 38.487 0.008 0.000 1.014 13 N HN 0.367 nan 8.380 nan 0.000 0.512 14 L N 1.912 123.147 121.223 0.021 0.000 2.309 14 L HA 0.391 4.731 4.340 0.001 0.000 0.282 14 L C -0.275 176.619 176.870 0.041 0.000 1.036 14 L CA -0.716 54.138 54.840 0.023 0.000 0.806 14 L CB 1.677 43.749 42.059 0.022 0.000 1.220 14 L HN -0.083 nan 8.230 nan 0.000 0.429 15 L N 2.201 123.444 121.223 0.034 0.000 2.418 15 L HA 0.213 4.553 4.340 0.001 0.000 0.265 15 L C -0.058 176.859 176.870 0.079 0.000 1.143 15 L CA -0.027 54.846 54.840 0.056 0.000 0.809 15 L CB 0.656 42.733 42.059 0.031 0.000 1.124 15 L HN 0.517 nan 8.230 nan 0.000 0.456 16 Y N 1.567 121.865 120.300 -0.003 0.000 2.497 16 Y HA 0.225 4.776 4.550 0.001 0.000 0.334 16 Y C 0.331 176.228 175.900 -0.004 0.000 1.199 16 Y CA 0.636 58.734 58.100 -0.004 0.000 1.425 16 Y CB 0.877 39.335 38.460 -0.003 0.000 1.291 16 Y HN 0.637 nan 8.280 nan 0.000 0.562 17 T N 5.976 119.923 114.554 -1.012 0.000 3.159 17 T HA 0.255 4.605 4.350 0.001 0.000 0.343 17 T C 0.080 174.302 174.700 -0.796 0.000 1.364 17 T CA -0.812 60.808 62.100 -0.799 0.000 1.102 17 T CB 0.991 69.665 68.868 -0.323 0.000 1.263 17 T HN 0.846 nan 8.240 nan 0.000 0.477 18 R N 2.069 122.226 120.500 -0.572 0.000 2.377 18 R HA 0.034 4.375 4.340 0.001 0.000 0.207 18 R C 0.917 177.129 176.300 -0.147 0.000 1.075 18 R CA 0.090 56.036 56.100 -0.256 0.000 1.035 18 R CB -0.091 30.139 30.300 -0.117 0.000 0.857 18 R HN 0.410 nan 8.270 nan 0.000 0.475 19 N N 2.927 121.527 118.700 -0.166 0.000 2.416 19 N HA -0.081 4.660 4.740 0.001 0.000 0.271 19 N C -0.723 174.744 175.510 -0.071 0.000 1.245 19 N CA 0.232 53.223 53.050 -0.099 0.000 0.940 19 N CB 0.613 39.041 38.487 -0.098 0.000 1.175 19 N HN 0.130 nan 8.380 nan 0.000 0.483 20 D N 3.186 123.561 120.400 -0.042 0.000 2.845 20 D HA 0.051 4.692 4.640 0.001 0.000 0.235 20 D C -0.269 176.021 176.300 -0.016 0.000 1.158 20 D CA -0.307 53.681 54.000 -0.020 0.000 0.990 20 D CB -0.193 40.603 40.800 -0.006 0.000 1.094 20 D HN -0.037 nan 8.370 nan 0.000 0.486 21 V N 1.309 121.211 119.914 -0.021 0.000 2.472 21 V HA 0.242 4.362 4.120 0.001 0.000 0.290 21 V C 0.626 176.715 176.094 -0.009 0.000 1.037 21 V CA -1.043 61.247 62.300 -0.017 0.000 0.908 21 V CB 1.564 33.373 31.823 -0.023 0.000 0.985 21 V HN 0.559 nan 8.190 nan 0.000 0.454 22 S N 2.286 117.983 115.700 -0.006 0.000 2.596 22 S HA -0.048 4.423 4.470 0.001 0.000 0.298 22 S C 0.742 175.341 174.600 -0.001 0.000 1.255 22 S CA -0.202 57.998 58.200 -0.001 0.000 1.083 22 S CB 0.050 63.249 63.200 -0.002 0.000 0.837 22 S HN 0.783 nan 8.310 nan 0.000 0.499 23 D N 3.238 123.641 120.400 0.005 0.000 2.170 23 D HA -0.211 4.430 4.640 0.001 0.000 0.193 23 D C 1.946 178.247 176.300 0.001 0.000 1.004 23 D CA 1.884 55.888 54.000 0.006 0.000 0.860 23 D CB -0.596 40.212 40.800 0.013 0.000 0.931 23 D HN 0.623 nan 8.370 nan 0.000 0.448 24 S N -0.098 115.602 115.700 0.001 0.000 2.359 24 S HA -0.299 4.172 4.470 0.001 0.000 0.222 24 S C 1.945 176.542 174.600 -0.005 0.000 1.038 24 S CA 1.827 60.026 58.200 -0.001 0.000 1.051 24 S CB -0.311 62.888 63.200 -0.001 0.000 0.944 24 S HN 0.201 nan 8.310 nan 0.000 0.433 25 E N 0.911 121.107 120.200 -0.006 0.000 2.118 25 E HA -0.107 4.243 4.350 0.001 0.000 0.195 25 E C 2.023 178.616 176.600 -0.013 0.000 0.992 25 E CA 1.461 57.855 56.400 -0.010 0.000 0.804 25 E CB -0.170 29.524 29.700 -0.011 0.000 0.741 25 E HN 0.578 nan 8.360 nan 0.000 0.458 26 K N 0.192 120.585 120.400 -0.012 0.000 1.973 26 K HA -0.117 4.204 4.320 0.001 0.000 0.212 26 K C 2.246 178.838 176.600 -0.013 0.000 1.047 26 K CA 1.613 57.892 56.287 -0.015 0.000 0.937 26 K CB -0.200 32.292 32.500 -0.014 0.000 0.721 26 K HN 0.004 nan 8.250 nan 0.000 0.440 27 K N 0.572 120.967 120.400 -0.008 0.000 2.127 27 K HA -0.201 4.120 4.320 0.001 0.000 0.208 27 K C 2.199 178.794 176.600 -0.009 0.000 1.047 27 K CA 1.459 57.742 56.287 -0.007 0.000 0.927 27 K CB -0.217 32.282 32.500 -0.003 0.000 0.716 27 K HN 0.198 nan 8.250 nan 0.000 0.450 28 A N 0.783 123.598 122.820 -0.010 0.000 1.855 28 A HA -0.152 4.169 4.320 0.001 0.000 0.215 28 A C 2.280 179.855 177.584 -0.015 0.000 1.191 28 A CA 2.048 54.078 52.037 -0.011 0.000 0.613 28 A CB -0.936 18.058 19.000 -0.011 0.000 0.829 28 A HN 0.248 nan 8.150 nan 0.000 0.442 29 T N -0.246 114.297 114.554 -0.018 0.000 2.737 29 T HA -0.106 4.245 4.350 0.001 0.000 0.265 29 T C 1.872 176.556 174.700 -0.027 0.000 1.038 29 T CA 1.525 63.611 62.100 -0.024 0.000 1.144 29 T CB -0.469 68.383 68.868 -0.027 0.000 0.866 29 T HN 0.124 nan 8.240 nan 0.000 0.434 30 V N 1.716 121.616 119.914 -0.023 0.000 2.453 30 V HA -0.154 3.966 4.120 0.001 0.000 0.252 30 V C 2.657 178.738 176.094 -0.021 0.000 1.068 30 V CA 1.609 63.895 62.300 -0.023 0.000 1.070 30 V CB -0.490 31.322 31.823 -0.018 0.000 0.664 30 V HN 0.451 nan 8.190 nan 0.000 0.461 31 E N -0.077 120.113 120.200 -0.017 0.000 2.112 31 E HA -0.139 4.212 4.350 0.001 0.000 0.190 31 E C 2.116 178.706 176.600 -0.016 0.000 0.979 31 E CA 0.841 57.233 56.400 -0.013 0.000 0.814 31 E CB -0.103 29.592 29.700 -0.009 0.000 0.762 31 E HN 0.470 nan 8.360 nan 0.000 0.460 32 L N 1.044 122.255 121.223 -0.020 0.000 2.083 32 L HA -0.124 4.217 4.340 0.001 0.000 0.209 32 L C 2.235 179.084 176.870 -0.036 0.000 1.083 32 L CA 1.419 56.244 54.840 -0.024 0.000 0.752 32 L CB -0.663 41.380 42.059 -0.027 0.000 0.899 32 L HN 0.109 nan 8.230 nan 0.000 0.433 33 L N -0.708 120.487 121.223 -0.046 0.000 1.988 33 L HA -0.180 4.161 4.340 0.001 0.000 0.207 33 L C 2.388 179.222 176.870 -0.060 0.000 1.071 33 L CA 1.305 56.104 54.840 -0.068 0.000 0.744 33 L CB -0.871 41.147 42.059 -0.068 0.000 0.893 33 L HN 0.305 nan 8.230 nan 0.000 0.433 34 N N 0.199 118.876 118.700 -0.039 0.000 2.184 34 N HA -0.260 4.481 4.740 0.001 0.000 0.190 34 N C 1.895 177.398 175.510 -0.012 0.000 1.011 34 N CA 1.386 54.422 53.050 -0.024 0.000 0.867 34 N CB -0.285 38.194 38.487 -0.013 0.000 0.993 34 N HN 0.270 nan 8.380 nan 0.000 0.433 35 R N 0.713 121.207 120.500 -0.010 0.000 2.073 35 R HA -0.083 4.257 4.340 0.001 0.000 0.234 35 R C 1.983 178.297 176.300 0.025 0.000 1.134 35 R CA 1.211 57.315 56.100 0.007 0.000 0.952 35 R CB 0.113 30.416 30.300 0.004 0.000 0.850 35 R HN 0.227 nan 8.270 nan 0.000 0.433 36 Q N -0.136 119.662 119.800 -0.003 0.000 2.079 36 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 36 Q C 2.273 178.290 176.000 0.028 0.000 0.974 36 Q CA 1.266 57.076 55.803 0.012 0.000 0.840 36 Q CB -0.351 28.291 28.738 -0.160 0.000 0.898 36 Q HN 0.229 nan 8.270 nan 0.000 0.430 37 V N 1.733 121.613 119.914 -0.056 0.000 2.278 37 V HA -0.297 3.823 4.120 0.001 0.000 0.251 37 V C 2.384 178.524 176.094 0.076 0.000 1.062 37 V CA 1.811 64.099 62.300 -0.020 0.000 1.038 37 V CB -0.661 31.144 31.823 -0.031 0.000 0.646 37 V HN 0.276 nan 8.190 nan 0.000 0.447 38 I N -0.642 119.966 120.570 0.062 0.000 2.127 38 I HA -0.342 3.829 4.170 0.001 0.000 0.241 38 I C 2.663 178.836 176.117 0.094 0.000 1.075 38 I CA 2.100 63.440 61.300 0.066 0.000 1.334 38 I CB -0.518 37.509 38.000 0.044 0.000 1.040 38 I HN 0.372 nan 8.210 nan 0.000 0.405 39 Q N 0.525 120.400 119.800 0.124 0.000 2.112 39 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 39 Q C 2.232 178.297 176.000 0.108 0.000 0.987 39 Q CA 2.088 57.960 55.803 0.115 0.000 0.858 39 Q CB -0.053 28.778 28.738 0.156 0.000 0.905 39 Q HN 0.348 nan 8.270 nan 0.000 0.420 40 F N 0.251 120.171 119.950 -0.050 0.000 2.098 40 F HA -0.112 4.415 4.527 0.001 0.000 0.294 40 F C 2.130 177.907 175.800 -0.040 0.000 1.107 40 F CA 0.853 58.822 58.000 -0.053 0.000 1.234 40 F CB -0.444 38.541 39.000 -0.025 0.000 1.002 40 F HN 0.072 nan 8.300 nan 0.000 0.472 41 I N 0.013 120.688 120.570 0.176 0.000 2.185 41 I HA -0.354 3.817 4.170 0.001 0.000 0.246 41 I C 2.150 178.290 176.117 0.038 0.000 1.088 41 I CA 1.998 63.352 61.300 0.089 0.000 1.347 41 I CB -0.463 37.578 38.000 0.070 0.000 1.041 41 I HN 0.132 nan 8.210 nan 0.000 0.415 42 D N 0.784 121.200 120.400 0.027 0.000 2.123 42 D HA -0.144 4.496 4.640 0.001 0.000 0.200 42 D C 2.279 178.549 176.300 -0.050 0.000 0.976 42 D CA 0.821 54.822 54.000 0.001 0.000 0.831 42 D CB -0.013 40.795 40.800 0.012 0.000 0.974 42 D HN 0.199 nan 8.370 nan 0.000 0.469 43 L N 0.356 121.509 121.223 -0.115 0.000 2.079 43 L HA -0.200 4.141 4.340 0.001 0.000 0.210 43 L C 2.293 179.055 176.870 -0.179 0.000 1.081 43 L CA 1.828 56.529 54.840 -0.232 0.000 0.752 43 L CB -0.532 41.240 42.059 -0.478 0.000 0.896 43 L HN 0.217 nan 8.230 nan 0.000 0.433 44 S N -0.284 115.347 115.700 -0.115 0.000 2.355 44 S HA -0.201 4.270 4.470 0.001 0.000 0.222 44 S C 1.956 176.495 174.600 -0.102 0.000 1.031 44 S CA 0.961 59.115 58.200 -0.076 0.000 0.993 44 S CB -0.823 62.364 63.200 -0.021 0.000 0.859 44 S HN 0.435 nan 8.310 nan 0.000 0.453 45 L N 0.870 122.051 121.223 -0.070 0.000 2.042 45 L HA -0.075 4.265 4.340 0.001 0.000 0.210 45 L C 2.650 179.450 176.870 -0.118 0.000 1.076 45 L CA 1.447 56.249 54.840 -0.063 0.000 0.749 45 L CB -0.671 41.389 42.059 0.002 0.000 0.893 45 L HN 0.328 nan 8.230 nan 0.000 0.432 46 I N -0.796 119.698 120.570 -0.126 0.000 2.252 46 I HA -0.250 3.921 4.170 0.001 0.000 0.245 46 I C 2.489 178.420 176.117 -0.311 0.000 1.102 46 I CA 1.369 62.531 61.300 -0.230 0.000 1.385 46 I CB -0.512 37.396 38.000 -0.153 0.000 1.064 46 I HN 0.242 nan 8.210 nan 0.000 0.414 47 T N 0.595 115.044 114.554 -0.175 0.000 2.720 47 T HA -0.180 4.171 4.350 0.001 0.000 0.268 47 T C 2.001 176.524 174.700 -0.294 0.000 1.037 47 T CA 1.158 63.182 62.100 -0.127 0.000 1.144 47 T CB -0.114 68.752 68.868 -0.003 0.000 0.864 47 T HN 0.138 nan 8.240 nan 0.000 0.444 48 K N 0.821 120.962 120.400 -0.433 0.000 2.097 48 K HA 0.027 4.347 4.320 0.001 0.000 0.205 48 K C 2.531 178.676 176.600 -0.759 0.000 1.050 48 K CA 0.790 56.587 56.287 -0.817 0.000 0.938 48 K CB -0.331 31.523 32.500 -1.077 0.000 0.718 48 K HN 0.281 nan 8.250 nan 0.000 0.442 49 Q N 0.318 119.894 119.800 -0.374 0.000 2.030 49 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 49 Q C 2.034 177.994 176.000 -0.066 0.000 0.986 49 Q CA 1.913 57.683 55.803 -0.055 0.000 0.843 49 Q CB -0.312 28.347 28.738 -0.131 0.000 0.904 49 Q HN 0.279 nan 8.270 nan 0.000 0.420 50 A N -0.098 122.558 122.820 -0.273 0.000 1.858 50 A HA -0.248 4.072 4.320 0.001 0.000 0.216 50 A C 1.937 179.376 177.584 -0.241 0.000 1.190 50 A CA 2.036 53.900 52.037 -0.289 0.000 0.617 50 A CB -1.082 17.845 19.000 -0.122 0.000 0.827 50 A HN 0.609 nan 8.150 nan 0.000 0.443 51 H N -1.428 117.473 119.070 -0.282 0.000 2.267 51 H HA -0.258 4.299 4.556 0.001 0.000 0.291 51 H C 1.892 177.267 175.328 0.077 0.000 1.094 51 H CA 2.764 58.664 56.048 -0.248 0.000 1.227 51 H CB -0.375 29.062 29.762 -0.541 0.000 1.351 51 H HN 0.605 nan 8.280 nan 0.000 0.483 52 W N 0.824 122.102 121.300 -0.036 0.000 2.354 52 W HA -0.074 4.586 4.660 0.000 0.000 0.315 52 W C 1.617 178.141 176.519 0.008 0.000 1.206 52 W CA 1.077 58.406 57.345 -0.027 0.000 1.290 52 W CB -0.933 28.562 29.460 0.060 0.000 1.152 52 W HN 0.367 nan 8.180 nan 0.000 0.489 53 N N 0.517 119.377 118.700 0.267 0.000 2.362 53 N HA 0.031 4.772 4.740 0.001 0.000 0.204 53 N C 0.432 176.051 175.510 0.180 0.000 1.166 53 N CA 0.356 53.542 53.050 0.226 0.000 0.831 53 N CB -0.253 38.456 38.487 0.369 0.000 1.008 53 N HN 0.256 nan 8.380 nan 0.000 0.472 54 M N -0.540 119.110 119.600 0.084 0.000 2.444 54 M HA 0.541 5.021 4.480 0.001 0.000 0.319 54 M C -0.367 176.027 176.300 0.156 0.000 1.183 54 M CA -0.408 54.999 55.300 0.179 0.000 1.032 54 M CB 1.685 34.378 32.600 0.155 0.000 1.569 54 M HN -0.248 nan 8.290 nan 0.000 0.468 55 R N 0.143 120.731 120.500 0.146 0.000 2.710 55 R HA 0.865 5.206 4.340 0.001 0.000 0.270 55 R C -0.773 175.565 176.300 0.063 0.000 1.021 55 R CA -0.303 55.761 56.100 -0.060 0.000 0.889 55 R CB 2.325 32.561 30.300 -0.107 0.000 1.243 55 R HN 1.195 nan 8.270 nan 0.000 0.464 56 G N 0.258 109.066 108.800 0.013 0.000 2.434 56 G HA2 0.248 4.209 3.960 0.001 0.000 0.671 56 G HA3 0.248 4.209 3.960 0.001 0.000 0.671 56 G C -1.021 173.938 174.900 0.099 0.000 1.280 56 G CA -0.608 44.528 45.100 0.059 0.000 0.975 56 G HN 0.774 nan 8.290 nan 0.000 0.510 57 A N -0.336 122.527 122.820 0.073 0.000 2.555 57 A HA 0.497 4.818 4.320 0.001 0.000 0.233 57 A C 1.421 179.054 177.584 0.082 0.000 1.060 57 A CA 1.680 53.756 52.037 0.065 0.000 0.759 57 A CB -0.383 18.640 19.000 0.039 0.000 0.995 57 A HN 2.384 nan 8.150 nan 0.000 0.506 58 N N -0.025 118.712 118.700 0.061 0.000 2.708 58 N HA -0.253 4.488 4.740 0.001 0.000 0.251 58 N C 0.513 176.046 175.510 0.039 0.000 1.123 58 N CA 0.846 53.911 53.050 0.025 0.000 0.739 58 N CB -1.062 37.419 38.487 -0.009 0.000 1.113 58 N HN 0.791 nan 8.380 nan 0.000 0.561 59 F N 0.950 120.887 119.950 -0.023 0.000 1.997 59 F HA -0.229 4.299 4.527 0.001 0.000 0.296 59 F C 2.207 177.998 175.800 -0.015 0.000 1.160 59 F CA 2.000 59.986 58.000 -0.022 0.000 1.176 59 F CB -0.584 38.388 39.000 -0.047 0.000 0.964 59 F HN 0.178 nan 8.300 nan 0.000 0.484 60 I N 1.435 121.699 120.570 -0.510 0.000 2.087 60 I HA -0.341 3.830 4.170 0.001 0.000 0.240 60 I C 2.502 178.400 176.117 -0.367 0.000 1.054 60 I CA 1.981 62.932 61.300 -0.582 0.000 1.311 60 I CB -1.338 36.586 38.000 -0.127 0.000 1.024 60 I HN 0.358 nan 8.210 nan 0.000 0.402 61 A N -0.594 122.092 122.820 -0.223 0.000 1.917 61 A HA -0.208 4.113 4.320 0.001 0.000 0.219 61 A C 2.383 179.820 177.584 -0.245 0.000 1.182 61 A CA 2.568 54.486 52.037 -0.200 0.000 0.633 61 A CB -1.345 17.558 19.000 -0.161 0.000 0.819 61 A HN 0.393 nan 8.150 nan 0.000 0.448 62 V N -0.440 119.328 119.914 -0.243 0.000 2.323 62 V HA -0.240 3.881 4.120 0.001 0.000 0.244 62 V C 2.481 178.420 176.094 -0.259 0.000 1.041 62 V CA 1.957 64.118 62.300 -0.231 0.000 1.025 62 V CB -1.034 30.706 31.823 -0.139 0.000 0.656 62 V HN 0.818 nan 8.190 nan 0.000 0.451 63 H N 0.850 119.645 119.070 -0.459 0.000 2.321 63 H HA -0.227 4.329 4.556 0.001 0.000 0.295 63 H C 2.289 177.502 175.328 -0.192 0.000 1.102 63 H CA 2.473 58.267 56.048 -0.424 0.000 1.266 63 H CB 0.145 29.313 29.762 -0.990 0.000 1.363 63 H HN 0.569 nan 8.280 nan 0.000 0.492 64 E N 0.186 120.238 120.200 -0.247 0.000 2.072 64 E HA -0.158 4.193 4.350 0.001 0.000 0.190 64 E C 2.552 178.927 176.600 -0.376 0.000 0.982 64 E CA 0.793 57.038 56.400 -0.258 0.000 0.803 64 E CB -0.127 29.477 29.700 -0.161 0.000 0.755 64 E HN 0.472 nan 8.360 nan 0.000 0.453 65 M N 0.942 120.293 119.600 -0.415 0.000 2.106 65 M HA -0.208 4.273 4.480 0.001 0.000 0.259 65 M C 1.767 177.476 176.300 -0.986 0.000 1.068 65 M CA 1.328 56.257 55.300 -0.618 0.000 1.100 65 M CB 0.067 32.332 32.600 -0.558 0.000 1.351 65 M HN 0.102 nan 8.290 nan 0.000 0.404 66 L N 0.380 121.165 121.223 -0.730 0.000 2.083 66 L HA -0.230 4.111 4.340 0.001 0.000 0.209 66 L C 2.146 178.655 176.870 -0.602 0.000 1.083 66 L CA 1.777 56.229 54.840 -0.646 0.000 0.752 66 L CB -1.929 39.932 42.059 -0.329 0.000 0.899 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 D N -0.129 119.896 120.400 -0.626 0.000 2.104 67 D HA -0.151 4.489 4.640 0.001 0.000 0.194 67 D C 2.107 178.173 176.300 -0.391 0.000 0.994 67 D CA 1.479 55.142 54.000 -0.561 0.000 0.830 67 D CB -0.035 40.460 40.800 -0.508 0.000 0.959 67 D HN 0.347 nan 8.370 nan 0.000 0.452 68 G N 0.317 108.856 108.800 -0.436 0.000 2.513 68 G HA2 -0.293 3.667 3.960 0.001 0.000 0.219 68 G HA3 -0.293 3.667 3.960 0.001 0.000 0.219 68 G C 1.457 176.233 174.900 -0.206 0.000 1.160 68 G CA 0.712 45.621 45.100 -0.317 0.000 0.767 68 G HN 0.184 nan 8.290 nan 0.000 0.571 69 F N 0.757 120.448 119.950 -0.432 0.000 2.102 69 F HA 0.041 4.568 4.527 0.001 0.000 0.298 69 F C 2.645 178.346 175.800 -0.165 0.000 1.105 69 F CA 0.957 58.615 58.000 -0.570 0.000 1.239 69 F CB -1.119 37.521 39.000 -0.599 0.000 0.991 69 F HN 0.081 nan 8.300 nan 0.000 0.474 70 R N 0.093 120.602 120.500 0.016 0.000 2.103 70 R HA -0.188 4.152 4.340 0.001 0.000 0.242 70 R C 2.101 178.415 176.300 0.023 0.000 1.142 70 R CA 2.217 58.308 56.100 -0.015 0.000 0.960 70 R CB -0.595 29.612 30.300 -0.156 0.000 0.858 70 R HN 0.244 nan 8.270 nan 0.000 0.439 71 T N 0.483 115.033 114.554 -0.007 0.000 2.652 71 T HA -0.160 4.190 4.350 0.001 0.000 0.267 71 T C 1.797 176.545 174.700 0.080 0.000 1.039 71 T CA 1.625 63.734 62.100 0.016 0.000 1.153 71 T CB -0.372 68.489 68.868 -0.011 0.000 0.863 71 T HN 0.502 nan 8.240 nan 0.000 0.428 72 A N 1.054 123.975 122.820 0.168 0.000 1.902 72 A HA -0.028 4.293 4.320 0.001 0.000 0.217 72 A C 2.208 179.980 177.584 0.313 0.000 1.181 72 A CA 1.185 53.370 52.037 0.246 0.000 0.623 72 A CB -0.807 18.524 19.000 0.552 0.000 0.818 72 A HN 0.335 nan 8.150 nan 0.000 0.443 73 L N -0.079 121.373 121.223 0.380 0.000 2.012 73 L HA -0.170 4.171 4.340 0.001 0.000 0.210 73 L C 2.416 179.473 176.870 0.312 0.000 1.073 73 L CA 1.698 56.774 54.840 0.394 0.000 0.748 73 L CB -0.751 41.444 42.059 0.228 0.000 0.891 73 L HN 0.435 nan 8.230 nan 0.000 0.431 74 I N -1.937 118.734 120.570 0.168 0.000 2.286 74 I HA -0.363 3.808 4.170 0.001 0.000 0.248 74 I C 2.770 178.926 176.117 0.065 0.000 1.115 74 I CA 1.035 62.398 61.300 0.103 0.000 1.392 74 I CB -0.500 37.531 38.000 0.052 0.000 1.065 74 I HN 0.434 nan 8.210 nan 0.000 0.418 75 C N 0.924 120.238 119.300 0.022 0.000 2.436 75 C HA -0.209 4.252 4.460 0.001 0.000 0.277 75 C C 2.961 177.901 174.990 -0.083 0.000 1.241 75 C CA 1.194 60.169 59.018 -0.072 0.000 1.721 75 C CB -1.148 26.491 27.740 -0.167 0.000 2.043 75 C HN 0.471 nan 8.230 nan 0.000 0.472 76 H N 0.338 119.442 119.070 0.056 0.000 2.293 76 H HA -0.120 4.437 4.556 0.002 0.000 0.300 76 H C 2.323 177.572 175.328 -0.131 0.000 1.082 76 H CA 1.990 58.024 56.048 -0.023 0.000 1.308 76 H CB -1.100 28.694 29.762 0.054 0.000 1.375 76 H HN 0.578 nan 8.280 nan 0.000 0.495 77 L N 0.562 121.822 121.223 0.062 0.000 1.976 77 L HA -0.281 4.060 4.340 0.001 0.000 0.223 77 L C 2.645 179.486 176.870 -0.049 0.000 1.081 77 L CA 2.066 56.883 54.840 -0.039 0.000 0.784 77 L CB -0.574 41.557 42.059 0.119 0.000 0.896 77 L HN 0.250 nan 8.230 nan 0.000 0.438 78 A N -1.094 121.720 122.820 -0.010 0.000 1.940 78 A HA -0.217 4.104 4.320 0.001 0.000 0.219 78 A C 2.193 179.756 177.584 -0.035 0.000 1.176 78 A CA 2.333 54.359 52.037 -0.019 0.000 0.631 78 A CB -1.158 17.836 19.000 -0.010 0.000 0.814 78 A HN 0.613 nan 8.150 nan 0.000 0.446 79 T N 0.206 114.737 114.554 -0.039 0.000 2.720 79 T HA -0.179 4.171 4.350 0.001 0.000 0.268 79 T C 1.943 176.610 174.700 -0.055 0.000 1.037 79 T CA 1.857 63.933 62.100 -0.040 0.000 1.144 79 T CB -0.331 68.521 68.868 -0.027 0.000 0.864 79 T HN 0.486 nan 8.240 nan 0.000 0.444 80 M N 0.905 120.452 119.600 -0.088 0.000 2.099 80 M HA -0.015 4.465 4.480 0.001 0.000 0.262 80 M C 2.924 179.174 176.300 -0.083 0.000 1.067 80 M CA 1.591 56.823 55.300 -0.114 0.000 1.124 80 M CB -0.573 31.905 32.600 -0.203 0.000 1.353 80 M HN 0.298 nan 8.290 nan 0.000 0.410 81 A N 0.505 123.282 122.820 -0.073 0.000 1.917 81 A HA -0.212 4.108 4.320 0.001 0.000 0.219 81 A C 1.938 179.498 177.584 -0.039 0.000 1.182 81 A CA 1.972 53.980 52.037 -0.048 0.000 0.633 81 A CB -0.819 18.161 19.000 -0.034 0.000 0.819 81 A HN 0.560 nan 8.150 nan 0.000 0.448 82 E N -1.156 119.022 120.200 -0.038 0.000 2.077 82 E HA -0.235 4.116 4.350 0.001 0.000 0.193 82 E C 2.306 178.885 176.600 -0.035 0.000 0.989 82 E CA 1.282 57.663 56.400 -0.032 0.000 0.800 82 E CB -0.133 29.549 29.700 -0.030 0.000 0.746 82 E HN 0.472 nan 8.360 nan 0.000 0.452 83 R N 1.184 121.659 120.500 -0.041 0.000 2.081 83 R HA -0.090 4.250 4.340 0.001 0.000 0.235 83 R C 1.984 178.260 176.300 -0.040 0.000 1.131 83 R CA 1.652 57.727 56.100 -0.042 0.000 0.960 83 R CB -0.702 29.570 30.300 -0.047 0.000 0.856 83 R HN 0.144 nan 8.270 nan 0.000 0.436 84 A N -0.331 122.464 122.820 -0.041 0.000 1.902 84 A HA -0.097 4.223 4.320 0.001 0.000 0.217 84 A C 2.310 179.876 177.584 -0.031 0.000 1.181 84 A CA 1.809 53.824 52.037 -0.036 0.000 0.623 84 A CB -0.707 18.271 19.000 -0.035 0.000 0.818 84 A HN 0.185 nan 8.150 nan 0.000 0.443 85 V N -0.088 119.808 119.914 -0.029 0.000 2.515 85 V HA -0.287 3.833 4.120 0.001 0.000 0.250 85 V C 2.552 178.627 176.094 -0.033 0.000 1.058 85 V CA 2.110 64.395 62.300 -0.026 0.000 1.064 85 V CB -0.905 30.904 31.823 -0.023 0.000 0.675 85 V HN 0.642 nan 8.190 nan 0.000 0.461 86 Q N -0.266 119.512 119.800 -0.037 0.000 2.170 86 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 86 Q C 1.879 177.848 176.000 -0.051 0.000 0.976 86 Q CA 1.200 56.977 55.803 -0.044 0.000 0.858 86 Q CB -0.145 28.568 28.738 -0.042 0.000 0.907 86 Q HN 0.531 nan 8.270 nan 0.000 0.433 87 L N -0.542 120.655 121.223 -0.044 0.000 2.645 87 L HA 0.146 4.487 4.340 0.001 0.000 0.235 87 L C 0.954 177.800 176.870 -0.039 0.000 1.150 87 L CA 0.363 55.178 54.840 -0.043 0.000 0.911 87 L CB -0.167 41.871 42.059 -0.035 0.000 1.077 87 L HN 0.442 nan 8.230 nan 0.000 0.438 88 G N -0.502 108.275 108.800 -0.039 0.000 2.175 88 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 88 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 88 G C 0.559 175.451 174.900 -0.014 0.000 0.982 88 G CA -0.135 44.949 45.100 -0.027 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.527 89 G N -1.301 107.489 108.800 -0.016 0.000 2.510 89 G HA2 0.621 4.581 3.960 0.001 0.000 0.280 89 G HA3 0.621 4.581 3.960 0.001 0.000 0.280 89 G C -0.460 174.435 174.900 -0.009 0.000 1.386 89 G CA 0.105 45.198 45.100 -0.011 0.000 1.047 89 G HN 1.011 nan 8.290 nan 0.000 0.527 90 V N 0.569 120.479 119.914 -0.007 0.000 2.447 90 V HA 0.567 4.687 4.120 0.001 0.000 0.292 90 V C 0.493 176.583 176.094 -0.007 0.000 1.021 90 V CA -0.811 61.486 62.300 -0.005 0.000 0.850 90 V CB 0.918 32.740 31.823 0.000 0.000 1.005 90 V HN 1.056 nan 8.190 nan 0.000 0.426 91 A N 6.558 129.373 122.820 -0.009 0.000 2.488 91 A HA 0.616 4.937 4.320 0.001 0.000 0.249 91 A C -0.359 177.223 177.584 -0.003 0.000 1.083 91 A CA 0.165 52.195 52.037 -0.010 0.000 0.768 91 A CB 0.000 18.992 19.000 -0.013 0.000 1.017 91 A HN 0.810 nan 8.150 nan 0.000 0.496 92 L N 3.033 124.255 121.223 -0.001 0.000 2.298 92 L HA 0.599 4.939 4.340 0.001 0.000 0.284 92 L C 0.953 177.829 176.870 0.010 0.000 1.013 92 L CA -0.081 54.763 54.840 0.005 0.000 0.824 92 L CB 1.873 43.936 42.059 0.006 0.000 1.221 92 L HN 0.882 nan 8.230 nan 0.000 0.418 93 G N 0.588 109.396 108.800 0.014 0.000 4.765 93 G HA2 0.075 4.036 3.960 0.001 0.000 0.276 93 G HA3 0.075 4.036 3.960 0.001 0.000 0.276 93 G C 0.263 175.177 174.900 0.024 0.000 0.986 93 G CA -0.013 45.099 45.100 0.020 0.000 0.755 93 G HN 0.506 nan 8.290 nan 0.000 0.391 94 T N -2.824 111.743 114.554 0.022 0.000 2.899 94 T HA 0.328 4.678 4.350 0.001 0.000 0.295 94 T C 1.501 176.218 174.700 0.027 0.000 1.033 94 T CA 0.645 62.759 62.100 0.024 0.000 1.084 94 T CB 1.915 70.796 68.868 0.020 0.000 0.979 94 T HN -0.053 nan 8.240 nan 0.000 0.532 95 T N 1.151 115.724 114.554 0.030 0.000 2.759 95 T HA -0.186 4.165 4.350 0.001 0.000 0.269 95 T C 1.964 176.683 174.700 0.032 0.000 1.042 95 T CA 1.839 63.959 62.100 0.034 0.000 1.140 95 T CB -0.483 68.407 68.868 0.037 0.000 0.864 95 T HN 0.700 nan 8.240 nan 0.000 0.455 96 Q N 0.671 120.488 119.800 0.027 0.000 2.030 96 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 96 Q C 2.525 178.540 176.000 0.024 0.000 0.986 96 Q CA 1.445 57.263 55.803 0.025 0.000 0.843 96 Q CB -1.353 27.398 28.738 0.021 0.000 0.904 96 Q HN 0.502 nan 8.270 nan 0.000 0.420 97 V N 1.955 121.882 119.914 0.023 0.000 2.332 97 V HA -0.236 3.884 4.120 0.001 0.000 0.248 97 V C 2.524 178.633 176.094 0.025 0.000 1.055 97 V CA 1.384 63.697 62.300 0.022 0.000 1.038 97 V CB -0.607 31.228 31.823 0.019 0.000 0.651 97 V HN 0.249 nan 8.190 nan 0.000 0.450 98 I N 0.895 121.482 120.570 0.029 0.000 2.163 98 I HA -0.253 3.917 4.170 0.001 0.000 0.243 98 I C 2.383 178.519 176.117 0.033 0.000 1.085 98 I CA 2.216 63.535 61.300 0.033 0.000 1.347 98 I CB -1.636 36.386 38.000 0.037 0.000 1.044 98 I HN 0.445 nan 8.210 nan 0.000 0.408 99 N N 1.144 119.864 118.700 0.033 0.000 2.166 99 N HA -0.153 4.587 4.740 0.001 0.000 0.186 99 N C 1.261 176.788 175.510 0.030 0.000 1.019 99 N CA 1.375 54.445 53.050 0.034 0.000 0.856 99 N CB -0.008 38.500 38.487 0.035 0.000 0.993 99 N HN 0.329 nan 8.380 nan 0.000 0.426 100 S N -1.611 114.105 115.700 0.026 0.000 2.519 100 S HA 0.396 4.866 4.470 0.001 0.000 0.245 100 S C 0.364 174.976 174.600 0.021 0.000 1.152 100 S CA -0.530 57.683 58.200 0.022 0.000 1.175 100 S CB 0.320 63.532 63.200 0.020 0.000 0.829 100 S HN 0.096 nan 8.310 nan 0.000 0.472 101 K N -0.160 120.254 120.400 0.023 0.000 2.255 101 K HA 0.095 4.415 4.320 0.001 0.000 0.161 101 K C 0.224 176.839 176.600 0.024 0.000 1.937 101 K CA 0.245 56.545 56.287 0.022 0.000 1.030 101 K CB 0.093 32.605 32.500 0.021 0.000 1.857 101 K HN 0.452 nan 8.250 nan 0.000 0.500 102 T N 3.914 118.485 114.554 0.027 0.000 2.901 102 T HA 0.226 4.576 4.350 0.001 0.000 0.301 102 T C -1.704 173.011 174.700 0.026 0.000 1.012 102 T CA -0.975 61.143 62.100 0.029 0.000 1.135 102 T CB 0.972 69.859 68.868 0.032 0.000 0.936 102 T HN -0.054 nan 8.240 nan 0.000 0.539 103 P HA 0.249 nan 4.420 nan 0.000 0.257 103 P C -0.375 176.937 177.300 0.020 0.000 1.325 103 P CA -0.005 63.107 63.100 0.019 0.000 0.850 103 P CB 0.126 31.835 31.700 0.016 0.000 1.324 104 L N 0.538 121.776 121.223 0.024 0.000 2.287 104 L HA 0.372 4.712 4.340 0.001 0.000 0.287 104 L C 0.847 177.748 176.870 0.051 0.000 1.022 104 L CA -1.012 53.848 54.840 0.035 0.000 0.814 104 L CB 1.618 43.696 42.059 0.031 0.000 1.217 104 L HN -0.129 nan 8.230 nan 0.000 0.420 105 K N 2.341 122.771 120.400 0.050 0.000 2.527 105 K HA -0.016 4.305 4.320 0.001 0.000 0.278 105 K C 0.361 177.004 176.600 0.072 0.000 0.981 105 K CA 0.028 56.342 56.287 0.046 0.000 1.009 105 K CB 0.740 33.256 32.500 0.028 0.000 0.895 105 K HN 0.602 nan 8.250 nan 0.000 0.493 106 S N 3.268 119.006 115.700 0.064 0.000 2.558 106 S HA -0.125 4.346 4.470 0.001 0.000 0.293 106 S C -0.628 174.040 174.600 0.113 0.000 1.292 106 S CA -0.201 58.055 58.200 0.093 0.000 1.063 106 S CB 0.049 63.289 63.200 0.068 0.000 0.831 106 S HN 0.450 nan 8.310 nan 0.000 0.499 107 Y N 6.451 126.783 120.300 0.054 0.000 2.335 107 Y HA 0.351 4.901 4.550 0.001 0.000 0.331 107 Y C -1.659 174.277 175.900 0.060 0.000 1.094 107 Y CA -1.915 56.224 58.100 0.066 0.000 1.253 107 Y CB 0.677 39.195 38.460 0.097 0.000 1.203 107 Y HN 0.542 nan 8.280 nan 0.000 0.508 108 P HA -0.020 nan 4.420 nan 0.000 0.263 108 P C -0.254 177.043 177.300 -0.005 0.000 1.195 108 P CA 0.484 63.465 63.100 -0.199 0.000 0.762 108 P CB 0.751 32.239 31.700 -0.354 0.000 0.799 109 L N 2.452 123.713 121.223 0.062 0.000 2.728 109 L HA 0.106 4.447 4.340 0.001 0.000 0.235 109 L C 0.644 177.563 176.870 0.081 0.000 1.197 109 L CA 0.374 55.299 54.840 0.142 0.000 0.992 109 L CB -0.557 41.586 42.059 0.139 0.000 1.263 109 L HN 0.382 nan 8.230 nan 0.000 0.484 110 D N -0.613 119.754 120.400 -0.055 0.000 2.562 110 D HA 0.131 4.772 4.640 0.001 0.000 0.246 110 D C 0.263 176.264 176.300 -0.497 0.000 1.347 110 D CA -0.251 53.646 54.000 -0.172 0.000 0.800 110 D CB -0.217 40.540 40.800 -0.072 0.000 1.111 110 D HN 0.260 nan 8.370 nan 0.000 0.508 111 I N -1.973 118.287 120.570 -0.516 0.000 2.664 111 I HA 0.541 4.712 4.170 0.001 0.000 0.308 111 I C 0.504 176.219 176.117 -0.670 0.000 0.984 111 I CA -0.847 60.098 61.300 -0.592 0.000 1.213 111 I CB 1.328 38.991 38.000 -0.561 0.000 1.379 111 I HN -0.197 nan 8.210 nan 0.000 0.501 112 H N 0.936 120.042 119.070 0.061 0.000 2.237 112 H HA 0.121 4.678 4.556 0.001 0.000 0.187 112 H C 0.069 175.578 175.328 0.301 0.000 0.879 112 H CA -0.270 55.947 56.048 0.282 0.000 0.932 112 H CB -0.277 29.575 29.762 0.150 0.000 1.159 112 H HN 0.690 nan 8.280 nan 0.000 0.388 113 N N 2.591 121.443 118.700 0.254 0.000 2.359 113 N HA -0.062 4.679 4.740 0.001 0.000 0.261 113 N C 1.462 177.120 175.510 0.248 0.000 1.267 113 N CA 0.285 53.451 53.050 0.194 0.000 0.864 113 N CB 0.901 39.449 38.487 0.100 0.000 1.063 113 N HN -0.110 nan 8.380 nan 0.000 0.474 114 V N 2.779 122.840 119.914 0.245 0.000 2.226 114 V HA -0.377 3.743 4.120 0.001 0.000 0.254 114 V C 2.235 178.443 176.094 0.190 0.000 1.065 114 V CA 1.968 64.411 62.300 0.238 0.000 1.039 114 V CB -0.681 31.247 31.823 0.175 0.000 0.653 114 V HN 0.783 nan 8.190 nan 0.000 0.450 115 Q N -0.842 119.030 119.800 0.120 0.000 2.308 115 Q HA -0.236 4.104 4.340 0.001 0.000 0.209 115 Q C 1.857 177.894 176.000 0.063 0.000 0.985 115 Q CA 1.750 57.600 55.803 0.079 0.000 0.881 115 Q CB -0.507 28.262 28.738 0.051 0.000 0.917 115 Q HN 0.724 nan 8.270 nan 0.000 0.443 116 D N -1.386 119.044 120.400 0.050 0.000 2.240 116 D HA -0.053 4.588 4.640 0.001 0.000 0.206 116 D C 1.706 177.982 176.300 -0.040 0.000 0.963 116 D CA 0.636 54.614 54.000 -0.037 0.000 0.863 116 D CB -0.032 40.696 40.800 -0.121 0.000 0.973 116 D HN 0.325 nan 8.370 nan 0.000 0.501 117 H N -0.193 118.942 119.070 0.108 0.000 2.436 117 H HA 0.033 4.590 4.556 0.001 0.000 0.294 117 H C 1.892 177.323 175.328 0.170 0.000 1.048 117 H CA 0.407 56.576 56.048 0.202 0.000 1.353 117 H CB 0.149 30.051 29.762 0.234 0.000 1.414 117 H HN 0.077 nan 8.280 nan 0.000 0.536 118 L N 1.480 122.838 121.223 0.225 0.000 2.017 118 L HA -0.149 4.192 4.340 0.001 0.000 0.208 118 L C 2.295 179.230 176.870 0.109 0.000 1.073 118 L CA 1.672 56.593 54.840 0.135 0.000 0.745 118 L CB -0.393 41.719 42.059 0.088 0.000 0.894 118 L HN 0.056 nan 8.230 nan 0.000 0.432 119 K N -0.985 119.467 120.400 0.086 0.000 2.002 119 K HA -0.221 4.100 4.320 0.001 0.000 0.209 119 K C 2.066 178.712 176.600 0.078 0.000 1.048 119 K CA 1.483 57.807 56.287 0.061 0.000 0.930 119 K CB -0.142 32.375 32.500 0.029 0.000 0.714 119 K HN 0.133 nan 8.250 nan 0.000 0.438 120 E N 1.223 121.469 120.200 0.077 0.000 2.085 120 E HA -0.149 4.201 4.350 0.001 0.000 0.194 120 E C 1.844 178.588 176.600 0.241 0.000 0.994 120 E CA 1.117 57.569 56.400 0.085 0.000 0.801 120 E CB -0.133 29.532 29.700 -0.058 0.000 0.743 120 E HN 0.171 nan 8.360 nan 0.000 0.453 121 L N -0.311 121.102 121.223 0.318 0.000 2.017 121 L HA -0.190 4.151 4.340 0.001 0.000 0.208 121 L C 2.503 179.527 176.870 0.257 0.000 1.073 121 L CA 1.153 56.192 54.840 0.332 0.000 0.745 121 L CB -0.656 41.533 42.059 0.217 0.000 0.894 121 L HN 0.212 nan 8.230 nan 0.000 0.432 122 A N 0.063 122.967 122.820 0.139 0.000 1.927 122 A HA -0.304 4.016 4.320 0.001 0.000 0.220 122 A C 1.914 179.585 177.584 0.146 0.000 1.185 122 A CA 2.393 54.495 52.037 0.107 0.000 0.639 122 A CB -0.680 18.364 19.000 0.075 0.000 0.820 122 A HN 0.409 nan 8.150 nan 0.000 0.451 123 D N -0.673 119.806 120.400 0.132 0.000 2.084 123 D HA -0.127 4.514 4.640 0.001 0.000 0.194 123 D C 2.243 178.615 176.300 0.120 0.000 0.990 123 D CA 1.195 55.257 54.000 0.105 0.000 0.826 123 D CB -0.340 40.506 40.800 0.076 0.000 0.971 123 D HN 0.296 nan 8.370 nan 0.000 0.453 124 R N 0.024 120.621 120.500 0.162 0.000 2.081 124 R HA -0.138 4.203 4.340 0.001 0.000 0.235 124 R C 2.386 178.730 176.300 0.074 0.000 1.131 124 R CA 0.782 56.955 56.100 0.122 0.000 0.960 124 R CB -1.195 29.205 30.300 0.167 0.000 0.856 124 R HN 0.378 nan 8.270 nan 0.000 0.436 125 Y N 1.204 121.504 120.300 -0.000 0.000 2.181 125 Y HA -0.134 4.416 4.550 0.001 0.000 0.288 125 Y C 2.606 178.476 175.900 -0.051 0.000 1.146 125 Y CA 1.321 59.393 58.100 -0.047 0.000 1.164 125 Y CB -0.620 37.819 38.460 -0.035 0.000 0.982 125 Y HN 0.125 nan 8.280 nan 0.000 0.515 126 A N 0.109 123.012 122.820 0.139 0.000 1.908 126 A HA -0.196 4.124 4.320 0.001 0.000 0.218 126 A C 2.277 179.874 177.584 0.022 0.000 1.181 126 A CA 1.863 53.942 52.037 0.070 0.000 0.627 126 A CB -1.068 17.974 19.000 0.069 0.000 0.818 126 A HN 0.486 nan 8.150 nan 0.000 0.445 127 I N -0.436 120.143 120.570 0.015 0.000 2.127 127 I HA -0.242 3.928 4.170 0.001 0.000 0.241 127 I C 2.384 178.480 176.117 -0.035 0.000 1.075 127 I CA 1.526 62.823 61.300 -0.006 0.000 1.334 127 I CB -0.431 37.568 38.000 -0.002 0.000 1.040 127 I HN 0.183 nan 8.210 nan 0.000 0.405 128 V N 1.033 120.893 119.914 -0.091 0.000 2.295 128 V HA -0.279 3.842 4.120 0.001 0.000 0.246 128 V C 2.726 178.751 176.094 -0.114 0.000 1.049 128 V CA 1.884 64.096 62.300 -0.147 0.000 1.024 128 V CB -1.211 30.395 31.823 -0.362 0.000 0.648 128 V HN 0.492 nan 8.190 nan 0.000 0.447 129 A N 0.707 123.459 122.820 -0.112 0.000 1.873 129 A HA -0.329 3.991 4.320 0.001 0.000 0.218 129 A C 2.079 179.639 177.584 -0.040 0.000 1.193 129 A CA 2.653 54.645 52.037 -0.075 0.000 0.629 129 A CB -1.005 17.977 19.000 -0.030 0.000 0.826 129 A HN 0.704 nan 8.150 nan 0.000 0.447 130 N N -0.660 118.026 118.700 -0.022 0.000 2.058 130 N HA -0.181 4.559 4.740 0.001 0.000 0.191 130 N C 1.690 177.194 175.510 -0.010 0.000 1.037 130 N CA 1.113 54.155 53.050 -0.014 0.000 0.848 130 N CB -0.245 38.239 38.487 -0.005 0.000 1.021 130 N HN 0.557 nan 8.380 nan 0.000 0.422 131 D N 1.154 121.551 120.400 -0.005 0.000 2.106 131 D HA -0.147 4.494 4.640 0.001 0.000 0.191 131 D C 1.930 178.238 176.300 0.013 0.000 0.997 131 D CA 0.757 54.761 54.000 0.006 0.000 0.834 131 D CB -0.428 40.379 40.800 0.013 0.000 0.956 131 D HN 0.011 nan 8.370 nan 0.000 0.448 132 V N 0.639 120.570 119.914 0.028 0.000 2.407 132 V HA -0.188 3.933 4.120 0.001 0.000 0.248 132 V C 2.678 178.771 176.094 -0.002 0.000 1.055 132 V CA 2.271 64.596 62.300 0.041 0.000 1.049 132 V CB -0.465 31.427 31.823 0.115 0.000 0.662 132 V HN 0.188 nan 8.190 nan 0.000 0.455 133 R N -0.496 119.995 120.500 -0.016 0.000 2.152 133 R HA -0.134 4.207 4.340 0.001 0.000 0.232 133 R C 2.252 178.538 176.300 -0.024 0.000 1.117 133 R CA 1.338 57.420 56.100 -0.029 0.000 0.981 133 R CB -0.050 30.230 30.300 -0.034 0.000 0.870 133 R HN 0.400 nan 8.270 nan 0.000 0.451 134 K N 0.049 120.440 120.400 -0.016 0.000 2.044 134 K HA 0.048 4.368 4.320 0.001 0.000 0.204 134 K C 2.040 178.631 176.600 -0.015 0.000 1.049 134 K CA 1.168 57.447 56.287 -0.015 0.000 0.945 134 K CB -0.584 31.910 32.500 -0.009 0.000 0.724 134 K HN 0.194 nan 8.250 nan 0.000 0.440 135 A N 2.065 124.878 122.820 -0.012 0.000 2.042 135 A HA -0.193 4.127 4.320 0.001 0.000 0.222 135 A C 2.252 179.821 177.584 -0.024 0.000 1.167 135 A CA 1.406 53.434 52.037 -0.016 0.000 0.649 135 A CB -0.882 18.110 19.000 -0.013 0.000 0.809 135 A HN 0.250 nan 8.150 nan 0.000 0.457 136 I N -0.587 119.967 120.570 -0.028 0.000 2.127 136 I HA -0.234 3.936 4.170 0.001 0.000 0.241 136 I C 2.619 178.720 176.117 -0.027 0.000 1.075 136 I CA 1.441 62.721 61.300 -0.032 0.000 1.334 136 I CB -0.760 37.219 38.000 -0.036 0.000 1.040 136 I HN 0.399 nan 8.210 nan 0.000 0.405 137 G N -0.407 108.379 108.800 -0.024 0.000 2.598 137 G HA2 -0.184 3.776 3.960 0.001 0.000 0.215 137 G HA3 -0.184 3.776 3.960 0.001 0.000 0.215 137 G C 1.493 176.382 174.900 -0.018 0.000 1.131 137 G CA 0.236 45.324 45.100 -0.021 0.000 0.785 137 G HN 0.457 nan 8.290 nan 0.000 0.539 138 E N 0.031 120.220 120.200 -0.018 0.000 2.318 138 E HA 0.308 4.659 4.350 0.001 0.000 0.193 138 E C 1.294 177.883 176.600 -0.018 0.000 0.998 138 E CA -0.108 56.283 56.400 -0.016 0.000 0.859 138 E CB 0.098 29.789 29.700 -0.014 0.000 0.812 138 E HN 0.281 nan 8.360 nan 0.000 0.492 139 A N 1.289 124.096 122.820 -0.022 0.000 2.354 139 A HA 0.143 4.463 4.320 0.001 0.000 0.281 139 A C 0.478 178.049 177.584 -0.022 0.000 1.174 139 A CA -0.224 51.798 52.037 -0.024 0.000 0.828 139 A CB 0.488 19.470 19.000 -0.031 0.000 1.099 139 A HN 0.140 nan 8.150 nan 0.000 0.516 140 K N 1.195 121.583 120.400 -0.020 0.000 2.243 140 K HA -0.028 4.293 4.320 0.001 0.000 0.201 140 K C -0.010 176.579 176.600 -0.019 0.000 1.051 140 K CA 0.484 56.761 56.287 -0.018 0.000 0.970 140 K CB 0.156 32.647 32.500 -0.015 0.000 0.755 140 K HN 0.787 nan 8.250 nan 0.000 0.465 141 D N 1.676 122.063 120.400 -0.021 0.000 2.339 141 D HA -0.028 4.612 4.640 0.001 0.000 0.256 141 D C 0.447 176.733 176.300 -0.024 0.000 1.214 141 D CA 0.043 54.029 54.000 -0.022 0.000 0.877 141 D CB 0.705 41.490 40.800 -0.025 0.000 1.111 141 D HN -0.005 nan 8.370 nan 0.000 0.478 142 D N 3.406 123.793 120.400 -0.021 0.000 2.127 142 D HA -0.216 4.424 4.640 0.001 0.000 0.190 142 D C 1.005 177.291 176.300 -0.023 0.000 1.000 142 D CA 1.270 55.258 54.000 -0.021 0.000 0.839 142 D CB 0.105 40.894 40.800 -0.018 0.000 0.955 142 D HN 0.559 nan 8.370 nan 0.000 0.446 143 D N 0.216 120.602 120.400 -0.024 0.000 2.106 143 D HA -0.124 4.516 4.640 0.001 0.000 0.191 143 D C 2.145 178.427 176.300 -0.030 0.000 0.997 143 D CA 1.541 55.526 54.000 -0.025 0.000 0.834 143 D CB -0.751 40.033 40.800 -0.026 0.000 0.956 143 D HN 0.181 nan 8.370 nan 0.000 0.448 144 T N 0.713 115.247 114.554 -0.033 0.000 2.720 144 T HA -0.157 4.194 4.350 0.001 0.000 0.268 144 T C 1.991 176.665 174.700 -0.043 0.000 1.037 144 T CA 1.636 63.711 62.100 -0.041 0.000 1.144 144 T CB -0.395 68.448 68.868 -0.041 0.000 0.864 144 T HN 0.235 nan 8.240 nan 0.000 0.444 145 A N 1.501 124.299 122.820 -0.036 0.000 1.908 145 A HA -0.183 4.137 4.320 0.001 0.000 0.218 145 A C 2.099 179.660 177.584 -0.037 0.000 1.181 145 A CA 2.163 54.178 52.037 -0.036 0.000 0.627 145 A CB -0.883 18.099 19.000 -0.030 0.000 0.818 145 A HN 0.530 nan 8.150 nan 0.000 0.445 146 D N -0.266 120.115 120.400 -0.032 0.000 2.084 146 D HA -0.128 4.512 4.640 0.001 0.000 0.194 146 D C 1.770 178.053 176.300 -0.028 0.000 0.990 146 D CA 1.497 55.481 54.000 -0.027 0.000 0.826 146 D CB -0.226 40.562 40.800 -0.020 0.000 0.971 146 D HN 0.456 nan 8.370 nan 0.000 0.453 147 I N 0.164 120.716 120.570 -0.030 0.000 2.145 147 I HA -0.311 3.860 4.170 0.001 0.000 0.244 147 I C 2.311 178.395 176.117 -0.054 0.000 1.075 147 I CA 0.956 62.239 61.300 -0.027 0.000 1.332 147 I CB -0.313 37.660 38.000 -0.044 0.000 1.033 147 I HN 0.181 nan 8.210 nan 0.000 0.410 148 L N -0.317 120.861 121.223 -0.075 0.000 2.141 148 L HA -0.159 4.182 4.340 0.001 0.000 0.209 148 L C 2.573 179.389 176.870 -0.090 0.000 1.094 148 L CA 1.270 56.052 54.840 -0.097 0.000 0.763 148 L CB -0.841 41.172 42.059 -0.078 0.000 0.908 148 L HN 0.256 nan 8.230 nan 0.000 0.437 149 T N 0.001 114.515 114.554 -0.067 0.000 2.737 149 T HA -0.145 4.206 4.350 0.001 0.000 0.265 149 T C 2.081 176.733 174.700 -0.079 0.000 1.038 149 T CA 1.323 63.385 62.100 -0.065 0.000 1.144 149 T CB -0.249 68.591 68.868 -0.046 0.000 0.866 149 T HN 0.424 nan 8.240 nan 0.000 0.434 150 A N 1.519 124.309 122.820 -0.051 0.000 1.908 150 A HA 0.092 4.413 4.320 0.001 0.000 0.218 150 A C 2.626 180.124 177.584 -0.142 0.000 1.181 150 A CA 1.961 53.991 52.037 -0.012 0.000 0.627 150 A CB -1.117 17.934 19.000 0.085 0.000 0.818 150 A HN 0.515 nan 8.150 nan 0.000 0.445 151 A N -0.972 121.654 122.820 -0.325 0.000 1.873 151 A HA -0.084 4.236 4.320 0.001 0.000 0.215 151 A C 2.500 179.833 177.584 -0.417 0.000 1.186 151 A CA 2.147 53.710 52.037 -0.790 0.000 0.616 151 A CB -1.024 17.694 19.000 -0.471 0.000 0.823 151 A HN 0.573 nan 8.150 nan 0.000 0.442 152 S N -0.772 114.799 115.700 -0.215 0.000 2.356 152 S HA -0.226 4.245 4.470 0.001 0.000 0.223 152 S C 2.188 176.667 174.600 -0.203 0.000 1.032 152 S CA 1.735 59.839 58.200 -0.160 0.000 1.005 152 S CB -0.371 62.769 63.200 -0.100 0.000 0.867 152 S HN 0.555 nan 8.310 nan 0.000 0.449 153 R N 0.713 121.104 120.500 -0.181 0.000 2.119 153 R HA -0.133 4.208 4.340 0.001 0.000 0.246 153 R C 1.793 177.945 176.300 -0.248 0.000 1.146 153 R CA 2.192 58.193 56.100 -0.165 0.000 0.962 153 R CB -0.418 29.817 30.300 -0.108 0.000 0.863 153 R HN 0.393 nan 8.270 nan 0.000 0.442 154 D N -0.496 119.692 120.400 -0.353 0.000 2.103 154 D HA -0.090 4.551 4.640 0.001 0.000 0.199 154 D C 1.796 177.455 176.300 -1.068 0.000 0.978 154 D CA 0.940 54.545 54.000 -0.659 0.000 0.829 154 D CB -0.073 40.414 40.800 -0.520 0.000 0.981 154 D HN 0.134 nan 8.370 nan 0.000 0.464 155 L N 0.809 121.613 121.223 -0.698 0.000 2.131 155 L HA -0.152 4.188 4.340 0.001 0.000 0.210 155 L C 1.679 178.399 176.870 -0.250 0.000 1.092 155 L CA 1.262 55.816 54.840 -0.477 0.000 0.759 155 L CB -0.195 41.694 42.059 -0.283 0.000 0.903 155 L HN -0.083 nan 8.230 nan 0.000 0.435 156 D N -0.801 119.472 120.400 -0.211 0.000 2.219 156 D HA -0.174 4.467 4.640 0.001 0.000 0.205 156 D C 2.128 178.406 176.300 -0.035 0.000 0.970 156 D CA 0.783 54.727 54.000 -0.094 0.000 0.851 156 D CB 0.030 40.771 40.800 -0.098 0.000 0.943 156 D HN 0.272 nan 8.370 nan 0.000 0.488 157 K N -0.090 120.232 120.400 -0.129 0.000 2.031 157 K HA -0.053 4.267 4.320 0.001 0.000 0.205 157 K C 2.053 178.674 176.600 0.034 0.000 1.049 157 K CA 0.628 56.916 56.287 0.002 0.000 0.939 157 K CB -0.185 32.241 32.500 -0.122 0.000 0.717 157 K HN 0.133 nan 8.250 nan 0.000 0.438 158 F N 0.960 120.725 119.950 -0.308 0.000 2.095 158 F HA -0.254 4.274 4.527 0.001 0.000 0.298 158 F C 2.368 177.942 175.800 -0.376 0.000 1.104 158 F CA 0.084 57.692 58.000 -0.653 0.000 1.232 158 F CB -0.305 38.135 39.000 -0.933 0.000 0.987 158 F HN 0.112 nan 8.300 nan 0.000 0.475 159 L N 0.515 121.763 121.223 0.041 0.000 2.013 159 L HA -0.263 4.078 4.340 0.001 0.000 0.212 159 L C 2.164 179.131 176.870 0.161 0.000 1.073 159 L CA 1.928 56.809 54.840 0.068 0.000 0.753 159 L CB -1.206 40.918 42.059 0.110 0.000 0.890 159 L HN 0.371 nan 8.230 nan 0.000 0.432 160 W N -0.127 121.192 121.300 0.031 0.000 2.338 160 W HA -0.252 4.408 4.660 0.001 0.000 0.304 160 W C 2.285 178.958 176.519 0.256 0.000 1.212 160 W CA 1.865 59.271 57.345 0.102 0.000 1.264 160 W CB -0.949 28.551 29.460 0.066 0.000 1.142 160 W HN 0.220 nan 8.180 nan 0.000 0.512 161 F N 0.231 120.058 119.950 -0.206 0.000 2.102 161 F HA -0.250 4.277 4.527 0.001 0.000 0.298 161 F C 2.424 178.126 175.800 -0.163 0.000 1.105 161 F CA 1.425 59.217 58.000 -0.347 0.000 1.239 161 F CB -0.518 38.457 39.000 -0.041 0.000 0.991 161 F HN -0.207 nan 8.300 nan 0.000 0.474 162 I N 0.233 120.876 120.570 0.122 0.000 2.127 162 I HA -0.326 3.844 4.170 0.001 0.000 0.241 162 I C 2.228 178.355 176.117 0.016 0.000 1.075 162 I CA 1.586 62.902 61.300 0.026 0.000 1.334 162 I CB -0.664 37.281 38.000 -0.092 0.000 1.040 162 I HN 0.185 nan 8.210 nan 0.000 0.405 163 E N 0.558 120.787 120.200 0.048 0.000 2.118 163 E HA -0.195 4.156 4.350 0.001 0.000 0.195 163 E C 2.242 178.872 176.600 0.050 0.000 0.992 163 E CA 1.561 58.003 56.400 0.070 0.000 0.804 163 E CB -0.090 29.687 29.700 0.128 0.000 0.741 163 E HN 0.384 nan 8.360 nan 0.000 0.458 164 S N 0.662 116.367 115.700 0.008 0.000 2.515 164 S HA -0.049 4.422 4.470 0.001 0.000 0.231 164 S C 1.251 175.813 174.600 -0.064 0.000 0.987 164 S CA 0.606 58.788 58.200 -0.030 0.000 0.936 164 S CB -0.119 62.990 63.200 -0.152 0.000 0.766 164 S HN 0.266 nan 8.310 nan 0.000 0.528 165 N N 0.369 119.026 118.700 -0.071 0.000 2.353 165 N HA 0.245 4.986 4.740 0.001 0.000 0.185 165 N C -0.199 175.298 175.510 -0.022 0.000 1.098 165 N CA 0.108 53.117 53.050 -0.069 0.000 0.872 165 N CB 0.218 38.651 38.487 -0.089 0.000 0.970 165 N HN 0.336 nan 8.380 nan 0.000 0.467 166 I N 1.621 122.191 120.570 0.000 0.000 2.416 166 I HA 0.019 4.190 4.170 0.001 0.000 0.288 166 I C 0.682 176.809 176.117 0.017 0.000 1.051 166 I CA -0.150 61.161 61.300 0.018 0.000 1.375 166 I CB 0.723 38.742 38.000 0.031 0.000 1.407 166 I HN 0.136 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440