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 1mxe_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGFISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVT MMTS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.849 54.840 0.014 0.000 0.813 4 L CB 0.000 42.068 42.059 0.015 0.000 0.961 5 T N -1.880 112.656 114.554 -0.030 0.000 2.882 5 T HA 0.264 4.614 4.350 -0.001 0.000 0.287 5 T C 1.144 175.812 174.700 -0.052 0.000 1.014 5 T CA 0.228 62.305 62.100 -0.039 0.000 1.049 5 T CB 1.178 70.019 68.868 -0.045 0.000 1.001 5 T HN 0.432 nan 8.240 nan 0.000 0.525 6 E N 0.616 120.795 120.200 -0.036 0.000 2.204 6 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 6 E C 1.388 177.958 176.600 -0.049 0.000 0.989 6 E CA 1.115 57.499 56.400 -0.027 0.000 0.824 6 E CB -0.195 29.497 29.700 -0.013 0.000 0.756 6 E HN 0.764 nan 8.360 nan 0.000 0.477 7 E N 1.159 121.317 120.200 -0.069 0.000 2.107 7 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 7 E C 2.104 178.601 176.600 -0.172 0.000 0.982 7 E CA 1.337 57.684 56.400 -0.088 0.000 0.809 7 E CB -0.051 29.605 29.700 -0.073 0.000 0.756 7 E HN 0.380 nan 8.360 nan 0.000 0.459 8 Q N -0.025 119.627 119.800 -0.246 0.000 2.079 8 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 8 Q C 2.219 177.831 176.000 -0.647 0.000 0.974 8 Q CA 1.033 56.499 55.803 -0.561 0.000 0.840 8 Q CB -0.110 28.335 28.738 -0.488 0.000 0.898 8 Q HN 0.333 nan 8.270 nan 0.000 0.430 9 I N 0.644 121.075 120.570 -0.232 0.000 2.226 9 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 9 I C 2.422 178.612 176.117 0.122 0.000 1.100 9 I CA 0.975 62.289 61.300 0.022 0.000 1.374 9 I CB -0.416 37.634 38.000 0.084 0.000 1.057 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 A N 0.350 123.179 122.820 0.016 0.000 1.902 10 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 10 A C 2.341 179.956 177.584 0.051 0.000 1.181 10 A CA 1.966 54.024 52.037 0.035 0.000 0.623 10 A CB -0.655 18.343 19.000 -0.003 0.000 0.818 10 A HN 0.518 nan 8.150 nan 0.000 0.443 11 E N -0.787 119.394 120.200 -0.032 0.000 2.077 11 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 11 E C 1.736 178.518 176.600 0.303 0.000 0.989 11 E CA 1.211 57.637 56.400 0.042 0.000 0.800 11 E CB -0.281 29.366 29.700 -0.090 0.000 0.746 11 E HN 0.742 nan 8.360 nan 0.000 0.452 12 F N 0.595 120.714 119.950 0.282 0.000 2.325 12 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 12 F C 2.607 178.729 175.800 0.537 0.000 1.090 12 F CA 0.389 58.671 58.000 0.469 0.000 1.392 12 F CB 0.002 39.286 39.000 0.473 0.000 1.053 12 F HN 0.003 nan 8.300 nan 0.000 0.521 13 K N 1.160 121.864 120.400 0.507 0.000 2.057 13 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 13 K C 1.923 178.560 176.600 0.061 0.000 1.049 13 K CA 1.645 57.928 56.287 -0.006 0.000 0.931 13 K CB -0.117 32.267 32.500 -0.193 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 E N -0.145 120.141 120.200 0.144 0.000 2.072 14 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 14 E C 1.721 178.433 176.600 0.187 0.000 0.985 14 E CA 1.091 57.565 56.400 0.124 0.000 0.801 14 E CB -0.085 29.680 29.700 0.108 0.000 0.750 14 E HN 0.419 nan 8.360 nan 0.000 0.452 15 A N 0.402 123.413 122.820 0.319 0.000 1.902 15 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 15 A C 2.044 179.830 177.584 0.337 0.000 1.181 15 A CA 1.343 53.618 52.037 0.395 0.000 0.623 15 A CB -0.948 18.407 19.000 0.592 0.000 0.818 15 A HN 0.519 nan 8.150 nan 0.000 0.443 16 F N 0.762 120.681 119.950 -0.052 0.000 2.161 16 F HA -0.170 4.358 4.527 0.000 0.000 0.300 16 F C 2.682 178.399 175.800 -0.138 0.000 1.089 16 F CA 1.774 59.492 58.000 -0.471 0.000 1.282 16 F CB -0.261 38.362 39.000 -0.628 0.000 1.010 16 F HN 0.235 nan 8.300 nan 0.000 0.485 17 S N 0.242 115.993 115.700 0.086 0.000 2.400 17 S HA -0.212 4.257 4.470 -0.001 0.000 0.232 17 S C 2.154 176.724 174.600 -0.051 0.000 1.025 17 S CA 1.332 59.542 58.200 0.017 0.000 0.993 17 S CB -0.636 62.580 63.200 0.027 0.000 0.808 17 S HN 0.549 nan 8.310 nan 0.000 0.478 18 L N -0.427 120.777 121.223 -0.032 0.000 2.083 18 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 18 L C 1.790 178.507 176.870 -0.256 0.000 1.083 18 L CA 1.555 56.315 54.840 -0.135 0.000 0.752 18 L CB -0.271 41.699 42.059 -0.148 0.000 0.899 18 L HN 0.357 nan 8.230 nan 0.000 0.433 19 F N -0.483 119.331 119.950 -0.227 0.000 2.234 19 F HA -0.080 4.448 4.527 0.001 0.000 0.296 19 F C 1.257 176.868 175.800 -0.314 0.000 1.089 19 F CA 0.652 58.492 58.000 -0.266 0.000 1.343 19 F CB -0.184 38.611 39.000 -0.341 0.000 1.040 19 F HN 0.076 nan 8.300 nan 0.000 0.498 20 D N 0.621 120.868 120.400 -0.254 0.000 2.713 20 D HA 0.055 4.695 4.640 -0.001 0.000 0.229 20 D C 1.009 177.244 176.300 -0.108 0.000 1.136 20 D CA 0.181 54.039 54.000 -0.237 0.000 1.010 20 D CB -0.090 40.504 40.800 -0.342 0.000 1.084 20 D HN 0.120 nan 8.370 nan 0.000 0.495 21 K N 0.321 120.670 120.400 -0.087 0.000 2.209 21 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 21 K C 1.059 177.635 176.600 -0.041 0.000 1.048 21 K CA 1.269 57.517 56.287 -0.065 0.000 0.940 21 K CB 0.218 32.677 32.500 -0.067 0.000 0.729 21 K HN 0.364 nan 8.250 nan 0.000 0.451 22 D N -0.801 119.580 120.400 -0.032 0.000 2.339 22 D HA 0.016 4.656 4.640 -0.001 0.000 0.217 22 D C 0.981 177.278 176.300 -0.005 0.000 1.050 22 D CA 0.558 54.548 54.000 -0.016 0.000 0.856 22 D CB -0.012 40.781 40.800 -0.011 0.000 0.922 22 D HN 0.174 nan 8.370 nan 0.000 0.518 23 G N 2.070 110.868 108.800 -0.002 0.000 2.203 23 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.263 23 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.263 23 G C 0.548 175.470 174.900 0.037 0.000 1.012 23 G CA 0.642 45.754 45.100 0.019 0.000 0.749 23 G HN 0.584 nan 8.290 nan 0.000 0.512 24 D N -0.388 120.037 120.400 0.042 0.000 2.328 24 D HA 0.326 4.966 4.640 -0.001 0.000 0.226 24 D C 1.745 178.098 176.300 0.089 0.000 1.066 24 D CA 0.506 54.536 54.000 0.051 0.000 0.861 24 D CB -0.619 40.202 40.800 0.036 0.000 0.912 24 D HN 1.512 nan 8.370 nan 0.000 0.521 25 G N 0.174 109.064 108.800 0.151 0.000 2.159 25 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.256 25 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.256 25 G C 0.352 175.466 174.900 0.356 0.000 0.977 25 G CA 0.704 45.949 45.100 0.241 0.000 0.652 25 G HN 0.908 nan 8.290 nan 0.000 0.531 26 T N -1.863 112.844 114.554 0.255 0.000 2.903 26 T HA 0.737 5.087 4.350 -0.001 0.000 0.299 26 T C -0.399 174.334 174.700 0.054 0.000 1.093 26 T CA -0.912 61.325 62.100 0.227 0.000 1.002 26 T CB 2.484 71.431 68.868 0.132 0.000 1.127 26 T HN 0.575 nan 8.240 nan 0.000 0.488 27 I N 3.248 123.824 120.570 0.010 0.000 2.339 27 I HA 0.391 4.560 4.170 -0.001 0.000 0.290 27 I C 1.047 177.164 176.117 0.000 0.000 0.994 27 I CA -0.673 60.579 61.300 -0.080 0.000 1.191 27 I CB 1.775 39.670 38.000 -0.176 0.000 1.343 27 I HN 0.960 nan 8.210 nan 0.000 0.458 28 T N -0.017 114.540 114.554 0.004 0.000 2.897 28 T HA 0.199 4.548 4.350 -0.001 0.000 0.278 28 T C 1.363 176.076 174.700 0.022 0.000 0.981 28 T CA -0.085 62.026 62.100 0.017 0.000 0.973 28 T CB 1.371 70.248 68.868 0.014 0.000 1.092 28 T HN 0.703 nan 8.240 nan 0.000 0.543 29 T N -1.600 112.966 114.554 0.021 0.000 2.833 29 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 29 T C 1.781 176.495 174.700 0.024 0.000 1.054 29 T CA 1.263 63.377 62.100 0.023 0.000 1.135 29 T CB -0.458 68.421 68.868 0.017 0.000 0.869 29 T HN 0.730 nan 8.240 nan 0.000 0.466 30 K N 1.273 121.683 120.400 0.016 0.000 2.026 30 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 30 K C 2.370 178.978 176.600 0.013 0.000 1.048 30 K CA 1.622 57.915 56.287 0.010 0.000 0.929 30 K CB -0.146 32.356 32.500 0.004 0.000 0.713 30 K HN 0.512 nan 8.250 nan 0.000 0.439 31 E N 0.442 120.653 120.200 0.019 0.000 2.072 31 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 31 E C 2.006 178.656 176.600 0.084 0.000 0.985 31 E CA 1.076 57.493 56.400 0.027 0.000 0.801 31 E CB -0.088 29.621 29.700 0.015 0.000 0.750 31 E HN 0.222 nan 8.360 nan 0.000 0.452 32 L N 0.560 121.851 121.223 0.113 0.000 2.056 32 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 32 L C 2.151 179.088 176.870 0.112 0.000 1.078 32 L CA 2.154 57.101 54.840 0.178 0.000 0.749 32 L CB -0.785 41.339 42.059 0.109 0.000 0.901 32 L HN 0.084 nan 8.230 nan 0.000 0.433 33 G N -1.802 107.033 108.800 0.058 0.000 2.422 33 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 33 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 33 G C 1.439 176.346 174.900 0.011 0.000 1.146 33 G CA 1.128 46.247 45.100 0.032 0.000 0.769 33 G HN 0.429 nan 8.290 nan 0.000 0.547 34 T N 0.724 115.278 114.554 -0.000 0.000 2.708 34 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 34 T C 2.556 177.222 174.700 -0.058 0.000 1.037 34 T CA 1.293 63.374 62.100 -0.033 0.000 1.146 34 T CB -0.235 68.607 68.868 -0.043 0.000 0.865 34 T HN 0.065 nan 8.240 nan 0.000 0.435 35 V N 1.394 121.272 119.914 -0.061 0.000 2.358 35 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 35 V C 2.482 178.541 176.094 -0.058 0.000 1.047 35 V CA 1.556 63.781 62.300 -0.126 0.000 1.035 35 V CB -0.560 31.104 31.823 -0.266 0.000 0.658 35 V HN 0.486 nan 8.190 nan 0.000 0.452 36 M N -0.725 118.882 119.600 0.012 0.000 2.086 36 M HA -0.193 4.286 4.480 -0.001 0.000 0.261 36 M C 2.460 178.753 176.300 -0.011 0.000 1.067 36 M CA 1.894 57.205 55.300 0.019 0.000 1.116 36 M CB -0.486 32.139 32.600 0.042 0.000 1.348 36 M HN 0.198 nan 8.290 nan 0.000 0.407 37 R N 0.004 120.493 120.500 -0.018 0.000 2.120 37 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 37 R C 2.419 178.691 176.300 -0.046 0.000 1.123 37 R CA 1.762 57.846 56.100 -0.025 0.000 0.975 37 R CB -0.503 29.784 30.300 -0.023 0.000 0.866 37 R HN 0.458 nan 8.270 nan 0.000 0.446 38 S N 0.623 116.279 115.700 -0.073 0.000 2.474 38 S HA -0.045 4.424 4.470 -0.001 0.000 0.235 38 S C 1.567 176.096 174.600 -0.118 0.000 0.997 38 S CA 0.799 58.932 58.200 -0.112 0.000 0.949 38 S CB -0.068 63.043 63.200 -0.149 0.000 0.766 38 S HN 0.268 nan 8.310 nan 0.000 0.517 39 L N 0.851 122.021 121.223 -0.088 0.000 2.741 39 L HA 0.411 4.751 4.340 -0.001 0.000 0.237 39 L C 1.677 178.519 176.870 -0.046 0.000 1.178 39 L CA 0.195 54.985 54.840 -0.083 0.000 0.973 39 L CB -0.355 41.664 42.059 -0.067 0.000 1.255 39 L HN 0.557 nan 8.230 nan 0.000 0.498 40 G N -0.832 107.948 108.800 -0.033 0.000 2.176 40 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.253 40 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.253 40 G C 0.329 175.224 174.900 -0.008 0.000 0.979 40 G CA -0.181 44.910 45.100 -0.015 0.000 0.641 40 G HN 0.330 nan 8.290 nan 0.000 0.530 41 Q N 0.264 120.060 119.800 -0.007 0.000 2.256 41 Q HA 0.451 4.790 4.340 -0.001 0.000 0.232 41 Q C 0.258 176.258 176.000 0.000 0.000 0.965 41 Q CA -0.314 55.489 55.803 0.001 0.000 0.908 41 Q CB 0.487 29.230 28.738 0.008 0.000 1.209 41 Q HN 0.416 nan 8.270 nan 0.000 0.489 42 N N 1.541 120.243 118.700 0.003 0.000 2.679 42 N HA 0.221 4.960 4.740 -0.001 0.000 0.302 42 N C -2.346 173.167 175.510 0.005 0.000 1.941 42 N CA -0.800 52.251 53.050 0.002 0.000 0.875 42 N CB 1.150 39.638 38.487 0.001 0.000 1.278 42 N HN 0.358 nan 8.380 nan 0.000 0.490 43 P HA 0.103 nan 4.420 nan 0.000 0.272 43 P C 0.382 177.686 177.300 0.007 0.000 1.223 43 P CA 0.091 63.196 63.100 0.009 0.000 0.784 43 P CB 0.662 32.371 31.700 0.014 0.000 0.923 44 T N -2.493 112.065 114.554 0.007 0.000 2.902 44 T HA 0.185 4.534 4.350 -0.001 0.000 0.280 44 T C 1.134 175.838 174.700 0.007 0.000 0.992 44 T CA -0.455 61.648 62.100 0.006 0.000 1.015 44 T CB 1.412 70.283 68.868 0.004 0.000 1.044 44 T HN 0.349 nan 8.240 nan 0.000 0.520 45 E N 1.013 121.217 120.200 0.006 0.000 2.118 45 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 45 E C 2.202 178.806 176.600 0.007 0.000 0.992 45 E CA 1.781 58.185 56.400 0.007 0.000 0.804 45 E CB -0.883 28.820 29.700 0.006 0.000 0.741 45 E HN 0.790 nan 8.360 nan 0.000 0.458 46 A N 0.634 123.458 122.820 0.006 0.000 1.877 46 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 46 A C 2.233 179.820 177.584 0.006 0.000 1.186 46 A CA 1.811 53.851 52.037 0.005 0.000 0.620 46 A CB -0.744 18.259 19.000 0.004 0.000 0.822 46 A HN 0.452 nan 8.150 nan 0.000 0.443 47 E N -0.150 120.054 120.200 0.006 0.000 2.077 47 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 47 E C 1.922 178.528 176.600 0.009 0.000 0.989 47 E CA 1.214 57.618 56.400 0.007 0.000 0.800 47 E CB -0.232 29.473 29.700 0.008 0.000 0.746 47 E HN 0.633 nan 8.360 nan 0.000 0.452 48 L N 0.467 121.697 121.223 0.012 0.000 2.083 48 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 48 L C 2.787 179.664 176.870 0.012 0.000 1.083 48 L CA 1.190 56.039 54.840 0.015 0.000 0.752 48 L CB -0.378 41.692 42.059 0.018 0.000 0.899 48 L HN 0.204 nan 8.230 nan 0.000 0.433 49 Q N 0.315 120.121 119.800 0.010 0.000 2.119 49 Q HA -0.239 4.101 4.340 -0.001 0.000 0.201 49 Q C 1.734 177.738 176.000 0.007 0.000 0.972 49 Q CA 1.875 57.683 55.803 0.009 0.000 0.847 49 Q CB -0.186 28.556 28.738 0.008 0.000 0.903 49 Q HN 0.370 nan 8.270 nan 0.000 0.433 50 D N -1.031 119.372 120.400 0.005 0.000 2.117 50 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 50 D C 1.708 178.007 176.300 -0.000 0.000 0.987 50 D CA 1.351 55.352 54.000 0.002 0.000 0.829 50 D CB 0.006 40.807 40.800 0.002 0.000 0.961 50 D HN 0.321 nan 8.370 nan 0.000 0.460 51 M N -0.318 119.283 119.600 0.001 0.000 2.086 51 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 51 M C 2.079 178.375 176.300 -0.006 0.000 1.067 51 M CA 0.969 56.267 55.300 -0.003 0.000 1.116 51 M CB -0.136 32.465 32.600 0.002 0.000 1.348 51 M HN 0.120 nan 8.290 nan 0.000 0.407 52 I N 0.591 121.161 120.570 0.001 0.000 2.179 52 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 52 I C 1.894 178.014 176.117 0.005 0.000 1.088 52 I CA 1.470 62.773 61.300 0.005 0.000 1.357 52 I CB -1.473 36.535 38.000 0.013 0.000 1.051 52 I HN 0.357 nan 8.210 nan 0.000 0.409 53 N N 1.050 119.752 118.700 0.004 0.000 2.137 53 N HA -0.247 4.492 4.740 -0.001 0.000 0.190 53 N C 1.786 177.295 175.510 -0.003 0.000 1.017 53 N CA 1.283 54.335 53.050 0.003 0.000 0.859 53 N CB -0.420 38.068 38.487 0.002 0.000 1.002 53 N HN 0.362 nan 8.380 nan 0.000 0.428 54 E N 0.204 120.399 120.200 -0.008 0.000 2.153 54 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 54 E C 1.604 178.192 176.600 -0.020 0.000 0.988 54 E CA 0.819 57.210 56.400 -0.015 0.000 0.811 54 E CB 0.140 29.827 29.700 -0.021 0.000 0.746 54 E HN 0.343 nan 8.360 nan 0.000 0.466 55 V N -2.018 117.885 119.914 -0.019 0.000 3.578 55 V HA 0.180 4.300 4.120 -0.001 0.000 0.290 55 V C 0.517 176.610 176.094 -0.001 0.000 1.376 55 V CA 0.273 62.560 62.300 -0.022 0.000 1.083 55 V CB 0.221 32.023 31.823 -0.036 0.000 0.911 55 V HN -0.019 nan 8.190 nan 0.000 0.433 56 D N 1.768 122.172 120.400 0.007 0.000 2.498 56 D HA 0.452 5.091 4.640 -0.001 0.000 0.229 56 D C 1.447 177.753 176.300 0.011 0.000 1.188 56 D CA 0.643 54.654 54.000 0.018 0.000 1.028 56 D CB 0.989 41.801 40.800 0.019 0.000 1.087 56 D HN 0.378 nan 8.370 nan 0.000 0.510 57 A N 3.343 126.168 122.820 0.009 0.000 1.978 57 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 57 A C 1.596 179.183 177.584 0.006 0.000 1.170 57 A CA 1.617 53.656 52.037 0.003 0.000 0.636 57 A CB -0.136 18.863 19.000 -0.002 0.000 0.810 57 A HN 0.579 nan 8.150 nan 0.000 0.448 58 D N -2.571 117.837 120.400 0.013 0.000 2.363 58 D HA 0.288 4.928 4.640 -0.001 0.000 0.214 58 D C 1.083 177.391 176.300 0.014 0.000 1.093 58 D CA 0.621 54.629 54.000 0.013 0.000 0.837 58 D CB -0.745 40.065 40.800 0.016 0.000 0.948 58 D HN 0.699 nan 8.370 nan 0.000 0.507 59 G N 2.061 110.869 108.800 0.014 0.000 2.203 59 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.263 59 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.263 59 G C 0.770 175.679 174.900 0.016 0.000 1.012 59 G CA 0.602 45.710 45.100 0.013 0.000 0.749 59 G HN 0.587 nan 8.290 nan 0.000 0.512 60 N N 0.120 118.833 118.700 0.021 0.000 2.398 60 N HA 0.336 5.076 4.740 -0.001 0.000 0.188 60 N C 1.697 177.222 175.510 0.025 0.000 1.122 60 N CA 0.884 53.948 53.050 0.023 0.000 0.866 60 N CB -0.226 38.277 38.487 0.027 0.000 0.970 60 N HN 1.580 nan 8.380 nan 0.000 0.462 61 G N -0.670 108.144 108.800 0.024 0.000 2.176 61 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.253 61 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.253 61 G C 0.116 175.034 174.900 0.029 0.000 0.979 61 G CA 0.786 45.900 45.100 0.023 0.000 0.641 61 G HN 0.902 nan 8.290 nan 0.000 0.530 62 T N -1.791 112.787 114.554 0.040 0.000 2.865 62 T HA 0.758 5.107 4.350 -0.001 0.000 0.294 62 T C -0.342 174.404 174.700 0.076 0.000 1.119 62 T CA -0.878 61.254 62.100 0.053 0.000 1.007 62 T CB 2.458 71.360 68.868 0.057 0.000 1.225 62 T HN 0.581 nan 8.240 nan 0.000 0.515 63 I N 2.630 123.263 120.570 0.104 0.000 2.339 63 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 63 I C -0.258 176.027 176.117 0.281 0.000 0.994 63 I CA -0.785 60.614 61.300 0.166 0.000 1.191 63 I CB 1.261 39.366 38.000 0.176 0.000 1.343 63 I HN 0.802 nan 8.210 nan 0.000 0.458 64 D N 4.928 125.474 120.400 0.244 0.000 2.437 64 D HA 0.083 4.722 4.640 -0.001 0.000 0.259 64 D C 0.761 177.182 176.300 0.202 0.000 1.118 64 D CA -0.541 53.610 54.000 0.252 0.000 1.017 64 D CB 0.721 41.600 40.800 0.132 0.000 1.120 64 D HN 0.362 nan 8.370 nan 0.000 0.541 65 F N 0.586 120.350 119.950 -0.310 0.000 2.134 65 F HA 0.053 4.579 4.527 -0.000 0.000 0.299 65 F C -1.151 174.582 175.800 -0.111 0.000 1.097 65 F CA 0.485 58.139 58.000 -0.576 0.000 1.264 65 F CB -1.502 37.015 39.000 -0.806 0.000 1.001 65 F HN 0.267 nan 8.300 nan 0.000 0.479 66 P HA -0.196 nan 4.420 nan 0.000 0.216 66 P C 1.370 178.602 177.300 -0.114 0.000 1.153 66 P CA 2.230 65.212 63.100 -0.195 0.000 0.858 66 P CB -0.111 31.541 31.700 -0.080 0.000 0.789 67 E N -1.819 118.375 120.200 -0.010 0.000 2.110 67 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 67 E C 1.802 178.425 176.600 0.038 0.000 0.988 67 E CA 0.741 57.154 56.400 0.021 0.000 0.804 67 E CB -0.616 29.124 29.700 0.066 0.000 0.745 67 E HN 0.210 nan 8.360 nan 0.000 0.458 68 F N 1.209 121.128 119.950 -0.052 0.000 2.146 68 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 68 F C 1.853 177.564 175.800 -0.148 0.000 1.096 68 F CA 1.147 59.136 58.000 -0.020 0.000 1.275 68 F CB 0.015 39.165 39.000 0.251 0.000 1.008 68 F HN -0.071 nan 8.300 nan 0.000 0.480 69 L N -0.677 120.467 121.223 -0.132 0.000 2.046 69 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 69 L C 2.344 179.109 176.870 -0.176 0.000 1.077 69 L CA 1.831 56.548 54.840 -0.205 0.000 0.747 69 L CB -1.160 40.703 42.059 -0.327 0.000 0.896 69 L HN 0.116 nan 8.230 nan 0.000 0.432 70 T N -0.306 114.159 114.554 -0.149 0.000 2.788 70 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 70 T C 1.887 176.494 174.700 -0.156 0.000 1.044 70 T CA 1.382 63.411 62.100 -0.119 0.000 1.139 70 T CB -0.159 68.658 68.868 -0.085 0.000 0.867 70 T HN 0.237 nan 8.240 nan 0.000 0.454 71 M N 0.503 119.973 119.600 -0.217 0.000 2.132 71 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 71 M C 1.859 177.948 176.300 -0.352 0.000 1.065 71 M CA 1.649 56.787 55.300 -0.270 0.000 1.122 71 M CB -0.540 31.866 32.600 -0.324 0.000 1.365 71 M HN 0.170 nan 8.290 nan 0.000 0.411 72 M N 0.127 119.430 119.600 -0.496 0.000 2.254 72 M HA -0.041 4.438 4.480 -0.001 0.000 0.265 72 M C 2.367 178.489 176.300 -0.296 0.000 1.066 72 M CA 1.511 56.452 55.300 -0.599 0.000 1.123 72 M CB -1.721 30.183 32.600 -1.160 0.000 1.388 72 M HN 0.398 nan 8.290 nan 0.000 0.425 73 A N 0.108 122.835 122.820 -0.155 0.000 1.898 73 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 73 A C 2.330 179.879 177.584 -0.059 0.000 1.181 73 A CA 1.887 53.900 52.037 -0.041 0.000 0.620 73 A CB -0.585 18.403 19.000 -0.020 0.000 0.819 73 A HN 0.374 nan 8.150 nan 0.000 0.442 74 R N 0.268 120.712 120.500 -0.093 0.000 2.080 74 R HA -0.139 4.200 4.340 -0.001 0.000 0.236 74 R C 2.211 178.464 176.300 -0.077 0.000 1.137 74 R CA 2.218 58.271 56.100 -0.078 0.000 0.943 74 R CB -0.437 29.809 30.300 -0.090 0.000 0.846 74 R HN 0.545 nan 8.270 nan 0.000 0.431 75 K N -0.162 120.167 120.400 -0.117 0.000 2.032 75 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 75 K C 2.028 178.597 176.600 -0.052 0.000 1.048 75 K CA 2.108 58.335 56.287 -0.100 0.000 0.927 75 K CB -0.128 32.277 32.500 -0.159 0.000 0.712 75 K HN 0.231 nan 8.250 nan 0.000 0.441 76 M N 0.830 120.406 119.600 -0.040 0.000 2.149 76 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 76 M C 2.140 178.448 176.300 0.014 0.000 1.064 76 M CA 1.985 57.295 55.300 0.016 0.000 1.102 76 M CB -0.292 32.347 32.600 0.064 0.000 1.369 76 M HN 0.190 nan 8.290 nan 0.000 0.408 77 K N -0.991 119.408 120.400 -0.001 0.000 2.284 77 K HA -0.010 4.309 4.320 -0.001 0.000 0.198 77 K C 0.709 177.307 176.600 -0.003 0.000 1.048 77 K CA 1.129 57.417 56.287 0.001 0.000 0.987 77 K CB 0.224 32.723 32.500 -0.002 0.000 0.800 77 K HN 0.098 nan 8.250 nan 0.000 0.486 78 D N 0.387 120.781 120.400 -0.010 0.000 2.392 78 D HA 0.020 4.659 4.640 -0.001 0.000 0.206 78 D C -0.061 176.236 176.300 -0.004 0.000 1.046 78 D CA 0.439 54.433 54.000 -0.009 0.000 0.865 78 D CB 0.634 41.423 40.800 -0.018 0.000 0.969 78 D HN 0.106 nan 8.370 nan 0.000 0.509 79 T N 0.595 115.148 114.554 -0.002 0.000 2.909 79 T HA 0.064 4.414 4.350 -0.001 0.000 0.286 79 T C -0.606 174.105 174.700 0.019 0.000 1.002 79 T CA -0.563 61.541 62.100 0.006 0.000 1.074 79 T CB 1.265 70.136 68.868 0.004 0.000 0.984 79 T HN -0.206 nan 8.240 nan 0.000 0.495 80 D N 2.629 123.043 120.400 0.024 0.000 2.359 80 D HA 0.101 4.740 4.640 -0.001 0.000 0.250 80 D C 1.245 177.573 176.300 0.046 0.000 1.264 80 D CA 0.272 54.291 54.000 0.032 0.000 0.911 80 D CB 0.644 41.462 40.800 0.030 0.000 1.056 80 D HN 0.472 nan 8.370 nan 0.000 0.499 81 S N 3.265 118.993 115.700 0.048 0.000 2.383 81 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 81 S C 1.553 176.202 174.600 0.081 0.000 1.030 81 S CA 1.091 59.328 58.200 0.061 0.000 1.002 81 S CB -0.064 63.167 63.200 0.052 0.000 0.829 81 S HN 0.602 nan 8.310 nan 0.000 0.467 82 E N 0.943 121.188 120.200 0.074 0.000 2.047 82 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 82 E C 2.071 178.740 176.600 0.116 0.000 0.987 82 E CA 1.362 57.820 56.400 0.097 0.000 0.799 82 E CB -0.413 29.333 29.700 0.077 0.000 0.752 82 E HN 0.766 nan 8.360 nan 0.000 0.449 83 E N 0.516 120.767 120.200 0.085 0.000 2.110 83 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 83 E C 2.059 178.725 176.600 0.110 0.000 0.988 83 E CA 1.207 57.655 56.400 0.081 0.000 0.804 83 E CB -0.083 29.649 29.700 0.053 0.000 0.745 83 E HN 0.302 nan 8.360 nan 0.000 0.458 84 E N 0.339 120.606 120.200 0.112 0.000 2.085 84 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 84 E C 2.058 178.781 176.600 0.205 0.000 0.994 84 E CA 1.441 57.921 56.400 0.134 0.000 0.801 84 E CB -0.096 29.670 29.700 0.110 0.000 0.743 84 E HN 0.383 nan 8.360 nan 0.000 0.453 85 I N 0.219 120.928 120.570 0.231 0.000 2.353 85 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 85 I C 2.703 179.090 176.117 0.449 0.000 1.119 85 I CA 0.729 62.245 61.300 0.360 0.000 1.417 85 I CB -0.225 37.953 38.000 0.295 0.000 1.078 85 I HN 0.039 nan 8.210 nan 0.000 0.421 86 R N 0.843 121.535 120.500 0.321 0.000 2.073 86 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 86 R C 2.158 178.569 176.300 0.185 0.000 1.134 86 R CA 1.487 57.712 56.100 0.209 0.000 0.952 86 R CB -0.292 30.031 30.300 0.038 0.000 0.850 86 R HN 0.458 nan 8.270 nan 0.000 0.433 87 E N 0.302 120.600 120.200 0.164 0.000 2.106 87 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 87 E C 2.008 178.719 176.600 0.185 0.000 0.984 87 E CA 0.991 57.473 56.400 0.137 0.000 0.806 87 E CB -0.060 29.703 29.700 0.105 0.000 0.750 87 E HN 0.344 nan 8.360 nan 0.000 0.458 88 A N 1.216 124.205 122.820 0.281 0.000 1.902 88 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 88 A C 1.970 179.754 177.584 0.333 0.000 1.181 88 A CA 1.043 53.316 52.037 0.395 0.000 0.623 88 A CB -0.764 18.584 19.000 0.579 0.000 0.818 88 A HN 0.311 nan 8.150 nan 0.000 0.443 89 F N 0.763 120.665 119.950 -0.079 0.000 2.126 89 F HA -0.210 4.318 4.527 0.001 0.000 0.299 89 F C 2.408 178.119 175.800 -0.148 0.000 1.096 89 F CA 2.053 59.722 58.000 -0.552 0.000 1.255 89 F CB -0.200 38.538 39.000 -0.437 0.000 0.997 89 F HN 0.123 nan 8.300 nan 0.000 0.479 90 R N -0.442 120.096 120.500 0.064 0.000 2.120 90 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 90 R C 2.141 178.413 176.300 -0.046 0.000 1.123 90 R CA 1.356 57.454 56.100 -0.004 0.000 0.975 90 R CB -0.685 29.642 30.300 0.046 0.000 0.866 90 R HN 0.259 nan 8.270 nan 0.000 0.446 91 V N 0.383 120.298 119.914 0.002 0.000 2.295 91 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 91 V C 1.866 177.883 176.094 -0.129 0.000 1.049 91 V CA 1.843 64.109 62.300 -0.057 0.000 1.024 91 V CB -0.457 31.325 31.823 -0.068 0.000 0.648 91 V HN 0.183 nan 8.190 nan 0.000 0.447 92 F N 0.045 119.879 119.950 -0.195 0.000 2.146 92 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 92 F C 1.470 177.111 175.800 -0.265 0.000 1.096 92 F CA 1.361 59.238 58.000 -0.206 0.000 1.275 92 F CB -0.134 38.707 39.000 -0.265 0.000 1.008 92 F HN 0.144 nan 8.300 nan 0.000 0.480 93 D N 0.808 121.058 120.400 -0.249 0.000 2.551 93 D HA 0.011 4.651 4.640 -0.001 0.000 0.223 93 D C 1.148 177.380 176.300 -0.114 0.000 1.144 93 D CA 0.147 53.991 54.000 -0.260 0.000 1.025 93 D CB 0.119 40.640 40.800 -0.466 0.000 1.085 93 D HN -0.093 nan 8.370 nan 0.000 0.506 94 K N 1.489 121.849 120.400 -0.066 0.000 2.097 94 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 94 K C 1.131 177.705 176.600 -0.043 0.000 1.049 94 K CA 1.138 57.394 56.287 -0.051 0.000 0.933 94 K CB -0.121 32.344 32.500 -0.057 0.000 0.717 94 K HN 0.524 nan 8.250 nan 0.000 0.442 95 D N -0.995 119.386 120.400 -0.032 0.000 2.340 95 D HA 0.039 4.678 4.640 -0.001 0.000 0.220 95 D C 1.002 177.301 176.300 -0.002 0.000 1.039 95 D CA 0.696 54.687 54.000 -0.016 0.000 0.866 95 D CB -0.141 40.655 40.800 -0.006 0.000 0.913 95 D HN 0.208 nan 8.370 nan 0.000 0.523 96 G N 1.836 110.631 108.800 -0.007 0.000 2.179 96 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.257 96 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.257 96 G C 0.782 175.699 174.900 0.029 0.000 1.010 96 G CA 0.555 45.658 45.100 0.005 0.000 0.736 96 G HN 0.595 nan 8.290 nan 0.000 0.513 97 N N 0.251 118.985 118.700 0.057 0.000 2.398 97 N HA 0.323 5.063 4.740 -0.001 0.000 0.188 97 N C 1.675 177.232 175.510 0.077 0.000 1.122 97 N CA 1.031 54.140 53.050 0.098 0.000 0.866 97 N CB -0.218 38.362 38.487 0.155 0.000 0.970 97 N HN 1.629 nan 8.380 nan 0.000 0.462 98 G N -1.141 107.680 108.800 0.035 0.000 2.176 98 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.232 98 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.232 98 G C -0.382 174.363 174.900 -0.259 0.000 0.986 98 G CA 0.045 45.075 45.100 -0.118 0.000 0.643 98 G HN 0.327 nan 8.290 nan 0.000 0.522 99 F N 0.037 120.116 119.950 0.215 0.000 2.556 99 F HA 0.671 5.197 4.527 -0.001 0.000 0.314 99 F C 0.357 176.182 175.800 0.042 0.000 1.106 99 F CA -1.151 56.964 58.000 0.190 0.000 0.911 99 F CB 1.709 40.778 39.000 0.114 0.000 1.190 99 F HN -0.071 nan 8.300 nan 0.000 0.448 100 I N 2.726 123.414 120.570 0.197 0.000 2.304 100 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 100 I C 0.240 176.435 176.117 0.129 0.000 1.018 100 I CA -0.310 61.020 61.300 0.051 0.000 1.260 100 I CB 1.047 39.025 38.000 -0.036 0.000 1.390 100 I HN 0.635 nan 8.210 nan 0.000 0.475 101 S N 4.812 120.572 115.700 0.100 0.000 2.645 101 S HA 0.473 4.942 4.470 -0.001 0.000 0.266 101 S C 1.241 175.888 174.600 0.078 0.000 1.258 101 S CA -0.209 58.038 58.200 0.078 0.000 0.990 101 S CB 1.755 64.985 63.200 0.051 0.000 0.967 101 S HN 0.688 nan 8.310 nan 0.000 0.556 102 A N 1.391 124.248 122.820 0.062 0.000 1.933 102 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 102 A C 2.364 179.988 177.584 0.067 0.000 1.175 102 A CA 1.821 53.897 52.037 0.064 0.000 0.628 102 A CB -1.682 17.345 19.000 0.046 0.000 0.814 102 A HN 1.334 nan 8.150 nan 0.000 0.444 103 A N -0.276 122.576 122.820 0.053 0.000 1.902 103 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 103 A C 1.933 179.562 177.584 0.075 0.000 1.181 103 A CA 1.682 53.749 52.037 0.050 0.000 0.623 103 A CB -0.516 18.498 19.000 0.022 0.000 0.818 103 A HN 0.631 nan 8.150 nan 0.000 0.443 104 E N -0.842 119.401 120.200 0.071 0.000 2.077 104 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 104 E C 1.951 178.641 176.600 0.150 0.000 0.989 104 E CA 1.177 57.631 56.400 0.090 0.000 0.800 104 E CB -0.228 29.508 29.700 0.061 0.000 0.746 104 E HN 0.514 nan 8.360 nan 0.000 0.452 105 L N 1.277 122.600 121.223 0.167 0.000 2.017 105 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 105 L C 2.327 179.287 176.870 0.150 0.000 1.073 105 L CA 1.776 56.751 54.840 0.226 0.000 0.745 105 L CB -0.285 41.895 42.059 0.202 0.000 0.894 105 L HN -0.088 nan 8.230 nan 0.000 0.432 106 R N -1.811 118.758 120.500 0.115 0.000 2.096 106 R HA -0.243 4.096 4.340 -0.001 0.000 0.235 106 R C 2.452 178.793 176.300 0.068 0.000 1.127 106 R CA 1.601 57.749 56.100 0.080 0.000 0.968 106 R CB -0.407 29.934 30.300 0.069 0.000 0.861 106 R HN 0.628 nan 8.270 nan 0.000 0.440 107 H N -0.149 118.921 119.070 -0.001 0.000 2.321 107 H HA -0.085 4.469 4.556 -0.003 0.000 0.300 107 H C 1.826 177.120 175.328 -0.057 0.000 1.087 107 H CA 2.212 58.243 56.048 -0.027 0.000 1.319 107 H CB -0.169 29.576 29.762 -0.029 0.000 1.379 107 H HN 0.009 nan 8.280 nan 0.000 0.501 108 V N 0.518 120.378 119.914 -0.090 0.000 2.261 108 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 108 V C 2.521 178.494 176.094 -0.202 0.000 1.047 108 V CA 1.961 64.123 62.300 -0.230 0.000 1.015 108 V CB -0.515 31.101 31.823 -0.345 0.000 0.642 108 V HN 0.476 nan 8.190 nan 0.000 0.446 109 M N -0.315 119.233 119.600 -0.087 0.000 2.117 109 M HA -0.153 4.327 4.480 -0.001 0.000 0.262 109 M C 2.289 178.531 176.300 -0.096 0.000 1.065 109 M CA 2.021 57.286 55.300 -0.057 0.000 1.114 109 M CB -1.839 30.772 32.600 0.017 0.000 1.361 109 M HN 0.383 nan 8.290 nan 0.000 0.408 110 T N 1.195 115.685 114.554 -0.106 0.000 2.746 110 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 110 T C 1.683 176.285 174.700 -0.163 0.000 1.039 110 T CA 1.448 63.480 62.100 -0.114 0.000 1.142 110 T CB -0.298 68.513 68.868 -0.096 0.000 0.866 110 T HN 0.299 nan 8.240 nan 0.000 0.444 111 N N 1.261 119.809 118.700 -0.253 0.000 2.166 111 N HA 0.030 4.769 4.740 -0.001 0.000 0.186 111 N C 1.514 176.909 175.510 -0.192 0.000 1.019 111 N CA 0.729 53.627 53.050 -0.252 0.000 0.856 111 N CB -0.496 37.783 38.487 -0.346 0.000 0.993 111 N HN 0.352 nan 8.380 nan 0.000 0.426 112 L N -0.438 120.671 121.223 -0.189 0.000 2.622 112 L HA 0.101 4.440 4.340 -0.001 0.000 0.233 112 L C 1.137 177.914 176.870 -0.154 0.000 1.156 112 L CA 0.347 55.077 54.840 -0.185 0.000 0.866 112 L CB -0.502 41.447 42.059 -0.183 0.000 0.980 112 L HN 0.277 nan 8.230 nan 0.000 0.448 113 G N -0.371 108.353 108.800 -0.126 0.000 2.143 113 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.249 113 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.249 113 G C 0.080 174.934 174.900 -0.076 0.000 0.981 113 G CA -0.290 44.751 45.100 -0.098 0.000 0.665 113 G HN 0.320 nan 8.290 nan 0.000 0.528 114 E N 0.928 121.085 120.200 -0.072 0.000 2.028 114 E HA 0.253 4.603 4.350 -0.001 0.000 0.266 114 E C 0.271 176.851 176.600 -0.034 0.000 0.962 114 E CA -0.352 56.021 56.400 -0.045 0.000 0.784 114 E CB 0.622 30.302 29.700 -0.032 0.000 1.114 114 E HN 0.435 nan 8.360 nan 0.000 0.414 115 K N 3.572 123.955 120.400 -0.028 0.000 2.155 115 K HA 0.218 4.537 4.320 -0.001 0.000 0.240 115 K C 0.372 176.967 176.600 -0.008 0.000 1.193 115 K CA -0.128 56.147 56.287 -0.020 0.000 1.104 115 K CB 0.060 32.548 32.500 -0.020 0.000 1.558 115 K HN 0.253 nan 8.250 nan 0.000 0.313 116 L N 1.891 123.114 121.223 -0.001 0.000 2.483 116 L HA 0.003 4.342 4.340 -0.001 0.000 0.276 116 L C 1.369 178.245 176.870 0.010 0.000 1.213 116 L CA 0.017 54.862 54.840 0.009 0.000 0.843 116 L CB 0.025 42.096 42.059 0.020 0.000 1.107 116 L HN 0.538 nan 8.230 nan 0.000 0.487 117 T N -2.424 112.136 114.554 0.010 0.000 2.828 117 T HA 0.070 4.420 4.350 -0.001 0.000 0.290 117 T C 0.789 175.497 174.700 0.014 0.000 1.019 117 T CA -0.817 61.288 62.100 0.010 0.000 1.031 117 T CB 1.051 69.924 68.868 0.008 0.000 1.001 117 T HN 0.514 nan 8.240 nan 0.000 0.531 118 D N 0.171 120.578 120.400 0.013 0.000 2.133 118 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 118 D C 1.823 178.133 176.300 0.016 0.000 0.997 118 D CA 1.546 55.555 54.000 0.015 0.000 0.840 118 D CB -0.240 40.567 40.800 0.012 0.000 0.947 118 D HN 0.866 nan 8.370 nan 0.000 0.452 119 E N 0.409 120.617 120.200 0.013 0.000 2.110 119 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 119 E C 1.806 178.416 176.600 0.016 0.000 0.988 119 E CA 0.836 57.244 56.400 0.013 0.000 0.804 119 E CB 0.148 29.854 29.700 0.010 0.000 0.745 119 E HN 0.329 nan 8.360 nan 0.000 0.458 120 E N -0.309 119.901 120.200 0.017 0.000 2.077 120 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 120 E C 2.161 178.778 176.600 0.028 0.000 0.989 120 E CA 1.276 57.689 56.400 0.021 0.000 0.800 120 E CB 0.130 29.841 29.700 0.019 0.000 0.746 120 E HN 0.123 nan 8.360 nan 0.000 0.452 121 V N 1.988 121.921 119.914 0.031 0.000 2.295 121 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 121 V C 1.711 177.828 176.094 0.038 0.000 1.049 121 V CA 1.962 64.287 62.300 0.041 0.000 1.024 121 V CB -0.465 31.383 31.823 0.042 0.000 0.648 121 V HN 0.215 nan 8.190 nan 0.000 0.447 122 D N -0.308 120.109 120.400 0.029 0.000 2.123 122 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 122 D C 2.179 178.494 176.300 0.025 0.000 0.992 122 D CA 1.611 55.626 54.000 0.026 0.000 0.833 122 D CB -0.135 40.676 40.800 0.019 0.000 0.954 122 D HN 0.534 nan 8.370 nan 0.000 0.455 123 E N 0.227 120.441 120.200 0.023 0.000 2.072 123 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 123 E C 2.169 178.783 176.600 0.023 0.000 0.985 123 E CA 0.836 57.248 56.400 0.020 0.000 0.801 123 E CB -0.130 29.580 29.700 0.017 0.000 0.750 123 E HN 0.218 nan 8.360 nan 0.000 0.452 124 M N -0.210 119.408 119.600 0.030 0.000 2.117 124 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 124 M C 1.836 178.158 176.300 0.037 0.000 1.065 124 M CA 1.012 56.332 55.300 0.034 0.000 1.114 124 M CB -0.217 32.413 32.600 0.050 0.000 1.361 124 M HN 0.198 nan 8.290 nan 0.000 0.408 125 I N -0.116 120.481 120.570 0.044 0.000 2.202 125 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 125 I C 2.501 178.642 176.117 0.040 0.000 1.091 125 I CA 1.476 62.806 61.300 0.050 0.000 1.368 125 I CB -1.233 36.797 38.000 0.051 0.000 1.058 125 I HN 0.391 nan 8.210 nan 0.000 0.410 126 R N 1.023 121.541 120.500 0.030 0.000 2.091 126 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 126 R C 2.014 178.326 176.300 0.021 0.000 1.136 126 R CA 1.479 57.593 56.100 0.023 0.000 0.959 126 R CB 0.002 30.312 30.300 0.018 0.000 0.856 126 R HN 0.284 nan 8.270 nan 0.000 0.437 127 E N 0.065 120.275 120.200 0.017 0.000 2.152 127 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 127 E C 1.696 178.302 176.600 0.009 0.000 0.983 127 E CA 1.180 57.586 56.400 0.010 0.000 0.818 127 E CB -0.003 29.700 29.700 0.004 0.000 0.758 127 E HN 0.501 nan 8.360 nan 0.000 0.467 128 A N 1.071 123.903 122.820 0.019 0.000 2.072 128 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 128 A C 1.125 178.736 177.584 0.045 0.000 1.156 128 A CA 0.391 52.442 52.037 0.025 0.000 0.701 128 A CB -0.016 19.008 19.000 0.040 0.000 0.816 128 A HN -0.011 nan 8.150 nan 0.000 0.458 129 D N 0.411 120.840 120.400 0.049 0.000 2.608 129 D HA 0.250 4.889 4.640 -0.001 0.000 0.224 129 D C 0.944 177.269 176.300 0.043 0.000 1.123 129 D CA -0.149 53.886 54.000 0.058 0.000 1.030 129 D CB -0.578 40.253 40.800 0.053 0.000 1.093 129 D HN 0.408 nan 8.370 nan 0.000 0.497 130 I N 0.953 121.547 120.570 0.041 0.000 2.208 130 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 130 I C 1.801 177.937 176.117 0.031 0.000 1.097 130 I CA 1.164 62.481 61.300 0.028 0.000 1.363 130 I CB -0.083 37.930 38.000 0.022 0.000 1.051 130 I HN 0.320 nan 8.210 nan 0.000 0.413 131 D N 0.492 120.919 120.400 0.044 0.000 2.355 131 D HA 0.017 4.657 4.640 -0.001 0.000 0.218 131 D C 1.584 177.902 176.300 0.030 0.000 1.004 131 D CA 0.803 54.828 54.000 0.041 0.000 0.880 131 D CB -0.137 40.698 40.800 0.057 0.000 0.911 131 D HN 0.359 nan 8.370 nan 0.000 0.528 132 G N 1.597 110.414 108.800 0.028 0.000 2.148 132 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 132 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 132 G C 0.563 175.466 174.900 0.004 0.000 0.981 132 G CA 0.553 45.663 45.100 0.016 0.000 0.670 132 G HN 0.561 nan 8.290 nan 0.000 0.528 133 D N -0.160 120.240 120.400 0.001 0.000 2.349 133 D HA 0.345 4.985 4.640 -0.001 0.000 0.224 133 D C 1.836 178.108 176.300 -0.047 0.000 1.029 133 D CA 0.728 54.706 54.000 -0.037 0.000 0.879 133 D CB -0.616 40.140 40.800 -0.074 0.000 0.906 133 D HN 1.593 nan 8.370 nan 0.000 0.528 134 G N 0.218 109.011 108.800 -0.012 0.000 2.176 134 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 134 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 134 G C 0.043 174.947 174.900 0.008 0.000 0.979 134 G CA 0.488 45.585 45.100 -0.006 0.000 0.641 134 G HN 0.727 nan 8.290 nan 0.000 0.530 135 Q N -1.364 118.450 119.800 0.022 0.000 2.615 135 Q HA 0.766 5.106 4.340 -0.001 0.000 0.298 135 Q C -1.206 174.906 176.000 0.186 0.000 1.023 135 Q CA -1.160 54.694 55.803 0.085 0.000 0.768 135 Q CB 2.323 31.084 28.738 0.038 0.000 1.500 135 Q HN 0.422 nan 8.270 nan 0.000 0.441 136 V N 2.908 122.983 119.914 0.268 0.000 2.357 136 V HA 0.274 4.394 4.120 -0.001 0.000 0.284 136 V C -0.464 175.903 176.094 0.454 0.000 1.018 136 V CA -0.776 61.708 62.300 0.306 0.000 0.841 136 V CB 0.675 32.652 31.823 0.256 0.000 0.991 136 V HN 0.848 nan 8.190 nan 0.000 0.437 137 N N 3.447 122.387 118.700 0.401 0.000 2.405 137 N HA 0.117 4.856 4.740 -0.001 0.000 0.269 137 N C 0.884 176.470 175.510 0.126 0.000 1.249 137 N CA -0.553 52.654 53.050 0.261 0.000 0.974 137 N CB 0.471 39.052 38.487 0.156 0.000 1.204 137 N HN 0.448 nan 8.380 nan 0.000 0.565 138 Y N -0.616 119.433 120.300 -0.418 0.000 2.145 138 Y HA -0.133 4.416 4.550 -0.001 0.000 0.286 138 Y C 2.284 178.054 175.900 -0.217 0.000 1.145 138 Y CA 2.248 59.903 58.100 -0.742 0.000 1.148 138 Y CB -0.248 37.653 38.460 -0.931 0.000 0.981 138 Y HN 0.818 nan 8.280 nan 0.000 0.507 139 E N -0.042 120.014 120.200 -0.240 0.000 2.077 139 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 139 E C 1.951 178.465 176.600 -0.143 0.000 0.989 139 E CA 1.630 57.894 56.400 -0.226 0.000 0.800 139 E CB -0.117 29.534 29.700 -0.083 0.000 0.746 139 E HN 0.680 nan 8.360 nan 0.000 0.452 140 E N -0.307 119.876 120.200 -0.029 0.000 2.072 140 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 140 E C 1.809 178.431 176.600 0.036 0.000 0.985 140 E CA 1.062 57.477 56.400 0.025 0.000 0.801 140 E CB -0.222 29.536 29.700 0.096 0.000 0.750 140 E HN 0.301 nan 8.360 nan 0.000 0.452 141 F N 0.975 120.874 119.950 -0.084 0.000 2.102 141 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 141 F C 2.112 177.816 175.800 -0.161 0.000 1.105 141 F CA 1.096 59.056 58.000 -0.066 0.000 1.239 141 F CB -0.078 38.999 39.000 0.128 0.000 0.991 141 F HN -0.185 nan 8.300 nan 0.000 0.474 142 V N -0.232 119.578 119.914 -0.174 0.000 2.295 142 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 142 V C 2.300 178.274 176.094 -0.201 0.000 1.049 142 V CA 2.443 64.587 62.300 -0.260 0.000 1.024 142 V CB -1.124 30.455 31.823 -0.407 0.000 0.648 142 V HN 0.424 nan 8.190 nan 0.000 0.447 143 T N -0.163 114.295 114.554 -0.161 0.000 2.746 143 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 143 T C 1.876 176.502 174.700 -0.123 0.000 1.039 143 T CA 2.111 64.142 62.100 -0.114 0.000 1.142 143 T CB -0.333 68.487 68.868 -0.079 0.000 0.866 143 T HN 0.367 nan 8.240 nan 0.000 0.444 144 M N 0.823 120.329 119.600 -0.156 0.000 2.159 144 M HA 0.052 4.532 4.480 -0.001 0.000 0.263 144 M C 1.687 177.864 176.300 -0.206 0.000 1.063 144 M CA 1.594 56.791 55.300 -0.171 0.000 1.110 144 M CB -0.432 32.049 32.600 -0.199 0.000 1.374 144 M HN 0.057 nan 8.290 nan 0.000 0.411 145 M N -1.034 118.396 119.600 -0.283 0.000 2.476 145 M HA 0.123 4.602 4.480 -0.001 0.000 0.262 145 M C 1.788 178.015 176.300 -0.122 0.000 1.111 145 M CA 1.512 56.670 55.300 -0.237 0.000 1.127 145 M CB -1.492 30.906 32.600 -0.337 0.000 1.376 145 M HN 0.538 nan 8.290 nan 0.000 0.465 146 T N -3.101 111.389 114.554 -0.107 0.000 2.990 146 T HA 0.143 4.493 4.350 -0.001 0.000 0.249 146 T C 1.083 175.753 174.700 -0.049 0.000 1.039 146 T CA 0.259 62.322 62.100 -0.062 0.000 1.036 146 T CB -0.058 68.776 68.868 -0.057 0.000 0.994 146 T HN 0.301 nan 8.240 nan 0.000 0.489 147 S N 0.000 115.665 115.700 -0.058 0.000 2.498 147 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 147 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 147 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517