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 2ckb_1_C DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RCKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFC AVSXXXXXGF DATA SEQUENCE ASALTFGSGT KVIVLPYIQN PEPAVYALKX XDPRSQDSTL CLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDATVLDM KAMDSKSNGA IAWSNQTSFT CQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.010 176.000 0.016 0.000 1.003 1 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 1 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 2 S N 0.524 116.284 115.700 0.100 0.000 2.503 2 S HA 0.790 5.260 4.470 -0.000 0.000 0.301 2 S C -0.595 174.085 174.600 0.133 0.000 1.087 2 S CA -0.158 58.103 58.200 0.101 0.000 1.042 2 S CB 1.669 64.934 63.200 0.108 0.000 1.043 2 S HN 0.346 nan 8.310 nan 0.000 0.489 3 V N 1.503 121.478 119.914 0.103 0.000 3.007 3 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 3 V C -0.827 175.332 176.094 0.109 0.000 1.120 3 V CA -0.524 61.848 62.300 0.121 0.000 0.980 3 V CB 1.642 33.504 31.823 0.065 0.000 1.033 3 V HN 0.820 nan 8.190 nan 0.000 0.429 4 T N 3.323 117.956 114.554 0.132 0.000 3.237 4 T HA 0.442 4.792 4.350 -0.000 0.000 0.319 4 T C -0.953 173.840 174.700 0.154 0.000 1.037 4 T CA -0.445 61.731 62.100 0.126 0.000 1.048 4 T CB 1.496 70.433 68.868 0.115 0.000 1.081 4 T HN 0.838 nan 8.240 nan 0.000 0.455 5 Q N 2.980 122.868 119.800 0.147 0.000 2.721 5 Q HA 0.221 4.561 4.340 -0.000 0.000 0.257 5 Q C -1.900 174.188 176.000 0.147 0.000 1.070 5 Q CA -2.134 53.776 55.803 0.179 0.000 0.910 5 Q CB 1.228 30.084 28.738 0.197 0.000 1.163 5 Q HN 0.335 nan 8.270 nan 0.000 0.501 6 P HA -0.263 nan 4.420 nan 0.000 0.226 6 P C -0.307 177.047 177.300 0.090 0.000 1.154 6 P CA 1.682 64.840 63.100 0.098 0.000 0.918 6 P CB 0.097 31.848 31.700 0.086 0.000 0.790 7 D N -1.595 118.864 120.400 0.097 0.000 2.344 7 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 7 D C 0.321 176.685 176.300 0.107 0.000 1.064 7 D CA -0.516 53.536 54.000 0.088 0.000 0.829 7 D CB 1.901 42.743 40.800 0.070 0.000 1.129 7 D HN 0.000 nan 8.370 nan 0.000 0.506 8 A N 2.918 125.797 122.820 0.097 0.000 2.218 8 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 8 A C 0.985 178.615 177.584 0.077 0.000 1.168 8 A CA 0.276 52.376 52.037 0.105 0.000 0.804 8 A CB 0.096 19.157 19.000 0.102 0.000 0.834 8 A HN 0.469 nan 8.150 nan 0.000 0.482 9 R N -0.501 120.038 120.500 0.065 0.000 2.533 9 R HA 0.497 4.837 4.340 -0.000 0.000 0.288 9 R C -1.924 174.403 176.300 0.045 0.000 1.039 9 R CA -0.246 55.882 56.100 0.045 0.000 0.909 9 R CB 2.144 32.468 30.300 0.039 0.000 1.195 9 R HN 0.247 nan 8.270 nan 0.000 0.438 10 V N 0.148 120.085 119.914 0.039 0.000 2.711 10 V HA 0.646 4.766 4.120 -0.000 0.000 0.304 10 V C -0.605 175.509 176.094 0.033 0.000 1.097 10 V CA -0.685 61.639 62.300 0.039 0.000 0.906 10 V CB 1.663 33.515 31.823 0.049 0.000 1.015 10 V HN 0.820 nan 8.190 nan 0.000 0.427 11 T N 1.797 116.370 114.554 0.032 0.000 2.797 11 T HA 0.879 5.229 4.350 -0.000 0.000 0.279 11 T C -0.200 174.520 174.700 0.034 0.000 0.991 11 T CA -0.341 61.779 62.100 0.034 0.000 0.979 11 T CB 1.459 70.347 68.868 0.033 0.000 0.943 11 T HN 2.011 nan 8.240 nan 0.000 0.444 12 V N -0.424 119.515 119.914 0.041 0.000 3.078 12 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 12 V C -0.182 175.938 176.094 0.043 0.000 1.138 12 V CA -1.301 61.020 62.300 0.035 0.000 1.007 12 V CB 1.771 33.611 31.823 0.028 0.000 1.045 12 V HN 1.060 nan 8.190 nan 0.000 0.432 13 S N 1.094 116.813 115.700 0.032 0.000 2.505 13 S HA 0.330 4.800 4.470 -0.000 0.000 0.276 13 S C -0.000 174.623 174.600 0.039 0.000 1.274 13 S CA -0.331 57.891 58.200 0.037 0.000 1.053 13 S CB 0.591 63.806 63.200 0.025 0.000 0.919 13 S HN 1.034 nan 8.310 nan 0.000 0.490 14 E N 1.472 121.711 120.200 0.064 0.000 2.492 14 E HA 0.240 4.590 4.350 -0.000 0.000 0.266 14 E C 1.432 178.049 176.600 0.029 0.000 1.047 14 E CA 1.022 57.466 56.400 0.074 0.000 0.968 14 E CB -0.135 29.633 29.700 0.113 0.000 0.960 14 E HN 0.919 nan 8.360 nan 0.000 0.452 15 G N 2.662 111.463 108.800 0.002 0.000 4.526 15 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.217 15 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.217 15 G C 0.544 175.392 174.900 -0.086 0.000 1.428 15 G CA 0.440 45.516 45.100 -0.041 0.000 0.928 15 G HN 1.181 nan 8.290 nan 0.000 0.639 16 A N 0.710 123.496 122.820 -0.057 0.000 2.641 16 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 16 A C 1.289 178.823 177.584 -0.083 0.000 1.123 16 A CA 1.626 53.627 52.037 -0.059 0.000 0.822 16 A CB -0.304 18.676 19.000 -0.033 0.000 1.050 16 A HN 2.338 nan 8.150 nan 0.000 0.520 17 S N -0.683 114.973 115.700 -0.073 0.000 2.580 17 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 17 S C -0.490 174.071 174.600 -0.064 0.000 1.329 17 S CA -0.411 57.739 58.200 -0.083 0.000 1.036 17 S CB 0.968 64.125 63.200 -0.071 0.000 0.919 17 S HN 1.527 nan 8.310 nan 0.000 0.515 18 L N 1.647 122.825 121.223 -0.073 0.000 2.410 18 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 18 L C -0.877 175.956 176.870 -0.062 0.000 0.983 18 L CA -0.226 54.589 54.840 -0.042 0.000 0.822 18 L CB 1.917 43.974 42.059 -0.003 0.000 1.285 18 L HN 0.948 nan 8.230 nan 0.000 0.409 19 Q N 6.014 125.781 119.800 -0.054 0.000 2.294 19 Q HA 0.421 4.761 4.340 -0.000 0.000 0.264 19 Q C -2.195 173.753 176.000 -0.086 0.000 0.992 19 Q CA -0.555 55.194 55.803 -0.090 0.000 0.747 19 Q CB 1.535 30.224 28.738 -0.081 0.000 1.262 19 Q HN 0.817 nan 8.270 nan 0.000 0.452 20 L N 4.331 125.492 121.223 -0.102 0.000 2.262 20 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 20 L C 0.244 177.114 176.870 0.000 0.000 1.035 20 L CA -0.655 54.186 54.840 0.002 0.000 0.820 20 L CB 1.046 43.169 42.059 0.106 0.000 1.204 20 L HN 0.475 nan 8.230 nan 0.000 0.424 21 R N 1.853 122.299 120.500 -0.090 0.000 2.734 21 R HA 0.375 4.715 4.340 -0.000 0.000 0.266 21 R C -0.468 175.997 176.300 0.275 0.000 1.044 21 R CA -0.070 55.876 56.100 -0.256 0.000 1.128 21 R CB 0.762 30.950 30.300 -0.188 0.000 1.010 21 R HN 0.612 nan 8.270 nan 0.000 0.461 22 C N 1.828 121.450 119.300 0.537 0.000 3.046 22 C HA 0.425 4.885 4.460 -0.000 0.000 0.388 22 C C -1.635 173.667 174.990 0.520 0.000 1.041 22 C CA -0.840 58.511 59.018 0.555 0.000 1.241 22 C CB 1.081 29.242 27.740 0.702 0.000 1.638 22 C HN 0.744 nan 8.230 nan 0.000 0.539 23 K N 3.548 124.154 120.400 0.343 0.000 2.400 23 K HA 0.747 5.067 4.320 -0.000 0.000 0.246 23 K C -1.264 175.491 176.600 0.258 0.000 0.995 23 K CA -0.357 56.073 56.287 0.238 0.000 0.840 23 K CB 2.007 34.587 32.500 0.132 0.000 1.293 23 K HN 0.893 nan 8.250 nan 0.000 0.445 24 Y N -3.160 117.225 120.300 0.142 0.000 2.624 24 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 24 Y C -1.180 174.795 175.900 0.124 0.000 1.155 24 Y CA -0.927 57.242 58.100 0.116 0.000 1.046 24 Y CB 1.723 40.248 38.460 0.108 0.000 1.316 24 Y HN 0.396 nan 8.280 nan 0.000 0.457 25 S N 2.441 118.241 115.700 0.167 0.000 2.594 25 S HA 0.728 5.198 4.470 -0.000 0.000 0.296 25 S C -2.298 172.521 174.600 0.365 0.000 1.124 25 S CA -0.527 57.745 58.200 0.120 0.000 1.011 25 S CB 0.703 63.949 63.200 0.077 0.000 1.016 25 S HN 0.916 nan 8.310 nan 0.000 0.485 26 Y N 2.616 123.027 120.300 0.186 0.000 2.101 26 Y HA 0.126 4.676 4.550 -0.000 0.000 0.312 26 Y C -0.685 175.329 175.900 0.190 0.000 1.256 26 Y CA -0.398 57.805 58.100 0.170 0.000 1.540 26 Y CB 0.079 38.636 38.460 0.162 0.000 1.304 26 Y HN 0.487 nan 8.280 nan 0.000 0.375 27 S N 4.695 120.382 115.700 -0.022 0.000 3.944 27 S HA 0.644 5.114 4.470 -0.000 0.000 0.215 27 S C 0.103 174.710 174.600 0.011 0.000 1.220 27 S CA 0.769 58.983 58.200 0.023 0.000 0.950 27 S CB -0.702 62.485 63.200 -0.022 0.000 1.615 27 S HN 0.951 nan 8.310 nan 0.000 0.466 28 A N 1.360 124.316 122.820 0.226 0.000 2.481 28 A HA 0.510 4.830 4.320 -0.000 0.000 0.295 28 A C -0.437 177.363 177.584 0.360 0.000 0.986 28 A CA -1.005 51.191 52.037 0.266 0.000 0.617 28 A CB 0.176 19.314 19.000 0.231 0.000 1.364 28 A HN 0.188 nan 8.150 nan 0.000 0.452 29 T N 4.009 118.678 114.554 0.192 0.000 2.855 29 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 29 T C -1.738 172.880 174.700 -0.136 0.000 0.941 29 T CA -0.314 61.777 62.100 -0.015 0.000 1.030 29 T CB -0.153 68.653 68.868 -0.103 0.000 0.935 29 T HN 0.569 nan 8.240 nan 0.000 0.564 30 P HA 0.186 nan 4.420 nan 0.000 0.293 30 P C -1.029 176.069 177.300 -0.338 0.000 1.298 30 P CA -0.557 62.291 63.100 -0.421 0.000 0.757 30 P CB 0.694 32.005 31.700 -0.648 0.000 1.262 31 Y N -0.742 119.186 120.300 -0.620 0.000 2.402 31 Y HA 0.407 4.957 4.550 -0.000 0.000 0.332 31 Y C 0.487 175.813 175.900 -0.958 0.000 0.960 31 Y CA -0.539 57.133 58.100 -0.714 0.000 1.228 31 Y CB 0.326 38.554 38.460 -0.386 0.000 1.120 31 Y HN 0.096 nan 8.280 nan 0.000 0.491 32 L N 4.116 124.723 121.223 -1.027 0.000 2.375 32 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 32 L C -0.884 175.332 176.870 -1.090 0.000 1.058 32 L CA -0.442 53.826 54.840 -0.954 0.000 0.803 32 L CB 0.959 42.326 42.059 -1.154 0.000 1.212 32 L HN 0.351 nan 8.230 nan 0.000 0.451 33 F N -0.979 118.905 119.950 -0.110 0.000 2.745 33 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 33 F C -1.449 174.465 175.800 0.190 0.000 1.155 33 F CA -1.144 56.926 58.000 0.117 0.000 0.937 33 F CB 1.282 40.238 39.000 -0.073 0.000 1.361 33 F HN 0.208 nan 8.300 nan 0.000 0.472 34 W N 0.641 122.126 121.300 0.309 0.000 3.216 34 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 34 W C -1.810 174.758 176.519 0.082 0.000 1.077 34 W CA -0.623 56.850 57.345 0.213 0.000 1.252 34 W CB 1.295 30.792 29.460 0.061 0.000 1.312 34 W HN 0.281 nan 8.180 nan 0.000 0.446 35 Y N 2.107 122.641 120.300 0.390 0.000 2.487 35 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 35 Y C 0.430 176.483 175.900 0.255 0.000 1.076 35 Y CA -1.249 57.024 58.100 0.288 0.000 1.115 35 Y CB 1.810 40.488 38.460 0.363 0.000 1.235 35 Y HN 0.172 nan 8.280 nan 0.000 0.468 36 V N 0.362 120.480 119.914 0.340 0.000 2.628 36 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 36 V C -1.076 175.049 176.094 0.052 0.000 1.045 36 V CA -0.810 61.683 62.300 0.321 0.000 0.905 36 V CB 1.702 33.740 31.823 0.358 0.000 0.997 36 V HN 0.848 nan 8.190 nan 0.000 0.436 37 Q N 3.021 122.798 119.800 -0.037 0.000 2.303 37 Q HA 0.575 4.915 4.340 -0.000 0.000 0.267 37 Q C -1.965 174.015 176.000 -0.034 0.000 1.011 37 Q CA -0.617 55.108 55.803 -0.131 0.000 0.740 37 Q CB 1.839 30.524 28.738 -0.088 0.000 1.250 37 Q HN 0.888 nan 8.270 nan 0.000 0.458 38 Y N 1.610 121.869 120.300 -0.068 0.000 2.631 38 Y HA 0.608 5.158 4.550 -0.000 0.000 0.328 38 Y C -2.059 173.799 175.900 -0.069 0.000 1.118 38 Y CA -3.259 54.780 58.100 -0.101 0.000 1.206 38 Y CB -0.699 37.702 38.460 -0.100 0.000 1.337 38 Y HN 0.546 nan 8.280 nan 0.000 0.515 39 P HA -0.171 nan 4.420 nan 0.000 0.240 39 P C 0.068 177.386 177.300 0.030 0.000 1.079 39 P CA 1.198 64.325 63.100 0.045 0.000 0.839 39 P CB 0.089 31.807 31.700 0.030 0.000 0.750 40 R N -0.360 120.148 120.500 0.013 0.000 1.656 40 R HA -0.252 4.088 4.340 -0.000 0.000 0.093 40 R C 1.010 177.305 176.300 -0.010 0.000 0.929 40 R CA 1.597 57.700 56.100 0.004 0.000 1.941 40 R CB -1.711 28.595 30.300 0.010 0.000 0.482 40 R HN 0.469 nan 8.270 nan 0.000 0.706 41 Q N 0.714 120.505 119.800 -0.015 0.000 2.700 41 Q HA 0.216 4.556 4.340 -0.000 0.000 0.232 41 Q C 1.036 177.005 176.000 -0.051 0.000 1.110 41 Q CA 0.814 56.595 55.803 -0.036 0.000 1.026 41 Q CB 0.414 29.117 28.738 -0.058 0.000 1.311 41 Q HN 0.371 nan 8.270 nan 0.000 0.583 42 G N 0.268 109.034 108.800 -0.057 0.000 2.928 42 G HA2 0.286 4.246 3.960 -0.000 0.000 0.163 42 G HA3 0.286 4.246 3.960 -0.000 0.000 0.163 42 G C -0.414 174.445 174.900 -0.068 0.000 1.573 42 G CA -0.626 44.438 45.100 -0.061 0.000 1.084 42 G HN 0.495 nan 8.290 nan 0.000 0.569 43 L N -0.267 120.916 121.223 -0.066 0.000 2.416 43 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 43 L C -0.217 176.690 176.870 0.063 0.000 1.093 43 L CA -0.389 54.439 54.840 -0.021 0.000 0.801 43 L CB 1.598 43.559 42.059 -0.162 0.000 1.191 43 L HN 0.417 nan 8.230 nan 0.000 0.459 44 Q N 1.437 121.359 119.800 0.204 0.000 2.289 44 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 44 Q C -1.443 174.772 176.000 0.358 0.000 1.038 44 Q CA -0.539 55.383 55.803 0.199 0.000 0.812 44 Q CB 2.171 30.892 28.738 -0.030 0.000 1.300 44 Q HN 0.389 nan 8.270 nan 0.000 0.427 45 L N 4.472 125.811 121.223 0.195 0.000 2.350 45 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 45 L C -0.630 176.188 176.870 -0.087 0.000 1.099 45 L CA 0.360 55.094 54.840 -0.177 0.000 0.808 45 L CB 0.731 42.578 42.059 -0.353 0.000 1.149 45 L HN 1.005 nan 8.230 nan 0.000 0.442 46 L N 3.875 125.030 121.223 -0.114 0.000 2.349 46 L HA 0.247 4.587 4.340 -0.000 0.000 0.200 46 L C -0.380 176.477 176.870 -0.022 0.000 1.064 46 L CA 0.309 55.107 54.840 -0.070 0.000 0.821 46 L CB 0.052 42.013 42.059 -0.163 0.000 1.027 46 L HN 0.624 nan 8.230 nan 0.000 0.476 47 L N -2.679 118.546 121.223 0.004 0.000 2.963 47 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 47 L C -1.408 175.515 176.870 0.089 0.000 1.078 47 L CA -0.970 53.895 54.840 0.041 0.000 0.970 47 L CB 1.276 43.378 42.059 0.070 0.000 1.564 47 L HN -0.073 nan 8.230 nan 0.000 0.381 48 K N -0.503 119.899 120.400 0.004 0.000 2.542 48 K HA 0.586 4.906 4.320 -0.000 0.000 0.259 48 K C -2.248 174.140 176.600 -0.354 0.000 0.932 48 K CA -0.658 55.506 56.287 -0.204 0.000 0.820 48 K CB 2.523 34.844 32.500 -0.299 0.000 1.345 48 K HN 0.636 nan 8.250 nan 0.000 0.432 49 Y N 3.148 123.009 120.300 -0.731 0.000 2.326 49 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 49 Y C -0.846 174.573 175.900 -0.801 0.000 0.962 49 Y CA -1.043 56.643 58.100 -0.689 0.000 1.167 49 Y CB 0.740 38.778 38.460 -0.704 0.000 1.148 49 Y HN 0.675 nan 8.280 nan 0.000 0.463 50 Y N 2.279 121.856 120.300 -1.205 0.000 2.422 50 Y HA 0.390 4.940 4.550 -0.000 0.000 0.291 50 Y C 1.104 176.141 175.900 -1.437 0.000 1.144 50 Y CA 0.396 57.602 58.100 -1.490 0.000 1.208 50 Y CB 0.095 37.916 38.460 -1.065 0.000 1.195 50 Y HN 0.497 nan 8.280 nan 0.000 0.535 51 S N -2.083 113.058 115.700 -0.931 0.000 2.645 51 S HA 0.517 4.987 4.470 -0.000 0.000 0.268 51 S C -0.343 174.301 174.600 0.075 0.000 1.110 51 S CA 0.069 57.972 58.200 -0.494 0.000 0.823 51 S CB 0.797 63.829 63.200 -0.281 0.000 1.091 51 S HN 1.024 nan 8.310 nan 0.000 0.466 52 G N 2.228 111.155 108.800 0.212 0.000 2.408 52 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.204 52 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.204 52 G C -1.089 173.928 174.900 0.195 0.000 1.186 52 G CA 0.118 45.329 45.100 0.184 0.000 1.139 52 G HN 0.966 nan 8.290 nan 0.000 0.563 53 D N 2.840 123.305 120.400 0.108 0.000 2.363 53 D HA 0.425 5.065 4.640 -0.000 0.000 0.263 53 D C -0.262 175.993 176.300 -0.075 0.000 1.258 53 D CA -0.807 53.211 54.000 0.029 0.000 0.907 53 D CB 1.203 42.010 40.800 0.012 0.000 1.107 53 D HN 0.152 nan 8.370 nan 0.000 0.495 54 P HA -0.149 nan 4.420 nan 0.000 0.223 54 P C 0.097 177.321 177.300 -0.125 0.000 1.140 54 P CA 0.765 63.787 63.100 -0.130 0.000 0.783 54 P CB -0.147 31.543 31.700 -0.017 0.000 0.759 55 V N -2.301 117.558 119.914 -0.092 0.000 2.326 55 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 55 V C -0.201 175.855 176.094 -0.064 0.000 1.015 55 V CA -1.243 61.011 62.300 -0.076 0.000 0.823 55 V CB 1.372 33.158 31.823 -0.062 0.000 1.009 55 V HN -0.278 nan 8.190 nan 0.000 0.436 56 V N 4.154 124.032 119.914 -0.060 0.000 2.439 56 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 56 V C 0.143 176.207 176.094 -0.050 0.000 1.039 56 V CA -0.369 61.914 62.300 -0.028 0.000 0.913 56 V CB 1.257 33.108 31.823 0.047 0.000 0.983 56 V HN 1.041 nan 8.190 nan 0.000 0.460 57 Q N 2.998 122.778 119.800 -0.033 0.000 2.368 57 Q HA 0.622 4.962 4.340 -0.000 0.000 0.256 57 Q C 0.070 176.061 176.000 -0.015 0.000 0.980 57 Q CA -0.171 55.611 55.803 -0.035 0.000 0.887 57 Q CB 1.203 29.922 28.738 -0.031 0.000 1.221 57 Q HN 0.996 nan 8.270 nan 0.000 0.458 58 G N 1.340 110.138 108.800 -0.003 0.000 3.016 58 G HA2 0.512 4.472 3.960 -0.000 0.000 0.270 58 G HA3 0.512 4.472 3.960 -0.000 0.000 0.270 58 G C -0.473 174.466 174.900 0.064 0.000 1.352 58 G CA -0.386 44.732 45.100 0.030 0.000 1.060 58 G HN 0.740 nan 8.290 nan 0.000 0.538 59 V N -1.350 118.618 119.914 0.090 0.000 2.788 59 V HA 0.219 4.339 4.120 -0.000 0.000 0.307 59 V C 0.157 176.388 176.094 0.228 0.000 1.069 59 V CA -0.299 62.075 62.300 0.123 0.000 1.173 59 V CB -0.259 31.633 31.823 0.114 0.000 0.925 59 V HN 0.873 nan 8.190 nan 0.000 0.492 60 N N 3.115 121.902 118.700 0.145 0.000 2.608 60 N HA -0.091 4.649 4.740 -0.000 0.000 0.273 60 N C 0.939 176.349 175.510 -0.166 0.000 1.133 60 N CA 1.205 54.316 53.050 0.102 0.000 0.726 60 N CB -1.454 37.199 38.487 0.276 0.000 0.890 60 N HN 2.019 nan 8.380 nan 0.000 0.548 61 G N -0.864 107.826 108.800 -0.183 0.000 2.309 61 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.286 61 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.286 61 G C -0.144 174.437 174.900 -0.532 0.000 1.002 61 G CA 0.499 45.400 45.100 -0.331 0.000 0.786 61 G HN 0.499 nan 8.290 nan 0.000 0.511 62 F N 0.716 120.594 119.950 -0.121 0.000 2.404 62 F HA 0.584 5.111 4.527 -0.000 0.000 0.354 62 F C 0.524 176.203 175.800 -0.202 0.000 1.122 62 F CA -0.802 57.080 58.000 -0.197 0.000 1.080 62 F CB 1.494 40.361 39.000 -0.221 0.000 1.131 62 F HN 0.416 nan 8.300 nan 0.000 0.471 63 E N 2.371 122.519 120.200 -0.086 0.000 2.390 63 E HA 0.889 5.239 4.350 -0.000 0.000 0.277 63 E C -1.973 174.459 176.600 -0.280 0.000 0.939 63 E CA -1.215 55.093 56.400 -0.153 0.000 0.769 63 E CB 2.245 31.868 29.700 -0.128 0.000 1.251 63 E HN 0.598 nan 8.360 nan 0.000 0.450 64 A N 1.545 124.156 122.820 -0.350 0.000 2.532 64 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 64 A C -1.391 176.008 177.584 -0.309 0.000 1.143 64 A CA -0.689 51.040 52.037 -0.514 0.000 0.728 64 A CB 2.017 20.332 19.000 -1.141 0.000 1.317 64 A HN 0.702 nan 8.150 nan 0.000 0.414 65 E N 0.209 120.273 120.200 -0.227 0.000 2.220 65 E HA 0.520 4.870 4.350 -0.000 0.000 0.256 65 E C -1.317 175.338 176.600 0.093 0.000 0.881 65 E CA -0.428 55.932 56.400 -0.067 0.000 0.766 65 E CB 0.738 30.386 29.700 -0.085 0.000 1.187 65 E HN 0.566 nan 8.360 nan 0.000 0.419 66 F N 3.955 123.925 119.950 0.033 0.000 2.410 66 F HA 0.604 5.131 4.527 -0.000 0.000 0.334 66 F C -0.306 175.521 175.800 0.044 0.000 1.134 66 F CA -0.005 58.053 58.000 0.097 0.000 1.227 66 F CB 1.186 40.032 39.000 -0.256 0.000 1.194 66 F HN 0.402 nan 8.300 nan 0.000 0.571 67 S N 4.344 119.334 115.700 -1.182 0.000 2.547 67 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 67 S C -0.750 173.335 174.600 -0.859 0.000 1.150 67 S CA -0.858 56.791 58.200 -0.918 0.000 0.850 67 S CB 1.602 64.575 63.200 -0.378 0.000 1.118 67 S HN 0.817 nan 8.310 nan 0.000 0.461 68 K N 1.499 121.602 120.400 -0.494 0.000 3.946 68 K HA 0.488 4.808 4.320 -0.000 0.000 0.173 68 K C 1.356 177.892 176.600 -0.105 0.000 1.146 68 K CA 0.147 56.331 56.287 -0.170 0.000 1.694 68 K CB -0.925 31.562 32.500 -0.021 0.000 2.333 68 K HN 0.676 nan 8.250 nan 0.000 0.498 69 S N 0.930 116.594 115.700 -0.059 0.000 4.155 69 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 69 S C 0.687 175.256 174.600 -0.051 0.000 1.284 69 S CA 2.281 60.453 58.200 -0.046 0.000 3.676 69 S CB -1.050 62.116 63.200 -0.057 0.000 1.966 69 S HN 0.581 nan 8.310 nan 0.000 0.455 70 N N 2.123 120.778 118.700 -0.075 0.000 2.696 70 N HA 0.432 5.172 4.740 -0.000 0.000 0.308 70 N C -1.423 173.992 175.510 -0.158 0.000 1.915 70 N CA 0.774 53.769 53.050 -0.092 0.000 0.906 70 N CB -0.068 38.384 38.487 -0.058 0.000 1.284 70 N HN 0.603 nan 8.380 nan 0.000 0.488 71 S N -0.059 115.506 115.700 -0.226 0.000 3.441 71 S HA -0.084 4.386 4.470 -0.000 0.000 0.856 71 S C -0.353 174.175 174.600 -0.120 0.000 1.189 71 S CA 0.731 58.696 58.200 -0.392 0.000 0.923 71 S CB -1.092 61.420 63.200 -1.146 0.000 0.627 71 S HN 1.045 nan 8.310 nan 0.000 0.276 72 S N 0.841 116.688 115.700 0.245 0.000 2.751 72 S HA 0.535 5.005 4.470 -0.000 0.000 0.289 72 S C -1.520 173.347 174.600 0.445 0.000 0.965 72 S CA -0.619 57.706 58.200 0.208 0.000 0.855 72 S CB 0.647 63.671 63.200 -0.293 0.000 1.068 72 S HN 1.789 nan 8.310 nan 0.000 0.462 73 F N 3.552 123.686 119.950 0.307 0.000 2.538 73 F HA 0.403 4.930 4.527 -0.000 0.000 0.390 73 F C -0.033 176.105 175.800 0.564 0.000 1.448 73 F CA -0.388 57.856 58.000 0.406 0.000 1.115 73 F CB 0.126 39.422 39.000 0.492 0.000 1.268 73 F HN 0.873 nan 8.300 nan 0.000 0.515 74 H N 1.676 120.884 119.070 0.229 0.000 3.167 74 H HA 0.052 4.607 4.556 -0.000 0.000 0.306 74 H C 0.258 175.340 175.328 -0.409 0.000 0.965 74 H CA -0.211 55.855 56.048 0.031 0.000 1.408 74 H CB 0.904 30.671 29.762 0.008 0.000 1.406 74 H HN 0.320 nan 8.280 nan 0.000 0.576 75 L N 3.635 124.420 121.223 -0.729 0.000 2.453 75 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 75 L C -0.182 176.382 176.870 -0.510 0.000 1.179 75 L CA -0.117 54.071 54.840 -1.086 0.000 0.813 75 L CB 0.769 41.744 42.059 -1.806 0.000 1.110 75 L HN 0.658 nan 8.230 nan 0.000 0.466 76 R N 1.983 122.260 120.500 -0.371 0.000 2.563 76 R HA 0.497 4.837 4.340 -0.000 0.000 0.262 76 R C -1.728 174.456 176.300 -0.193 0.000 1.128 76 R CA -0.812 55.157 56.100 -0.218 0.000 0.969 76 R CB 1.390 31.576 30.300 -0.189 0.000 1.251 76 R HN 0.681 nan 8.270 nan 0.000 0.442 77 K N 1.594 121.858 120.400 -0.228 0.000 2.588 77 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 77 K C -0.602 175.832 176.600 -0.276 0.000 0.972 77 K CA -0.316 55.735 56.287 -0.393 0.000 0.821 77 K CB 1.764 33.783 32.500 -0.802 0.000 1.249 77 K HN 0.575 nan 8.250 nan 0.000 0.442 78 A N 2.049 124.721 122.820 -0.248 0.000 1.878 78 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 78 A C 0.490 177.947 177.584 -0.212 0.000 1.192 78 A CA 1.151 53.076 52.037 -0.188 0.000 0.619 78 A CB -0.258 18.655 19.000 -0.145 0.000 0.837 78 A HN 0.688 nan 8.150 nan 0.000 0.446 79 S N 1.333 116.866 115.700 -0.278 0.000 3.869 79 S HA 0.434 4.904 4.470 -0.000 0.000 0.241 79 S C 0.101 174.285 174.600 -0.694 0.000 1.363 79 S CA -0.245 57.739 58.200 -0.361 0.000 0.894 79 S CB -0.699 62.350 63.200 -0.252 0.000 1.519 79 S HN 0.825 nan 8.310 nan 0.000 0.470 80 V N 0.646 120.306 119.914 -0.424 0.000 2.872 80 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 80 V C -0.187 175.663 176.094 -0.405 0.000 1.072 80 V CA -0.242 61.842 62.300 -0.361 0.000 1.148 80 V CB -0.549 31.209 31.823 -0.107 0.000 0.954 80 V HN 0.798 nan 8.190 nan 0.000 0.490 81 H N 2.479 121.576 119.070 0.044 0.000 2.689 81 H HA 0.254 4.810 4.556 -0.000 0.000 0.346 81 H C -0.152 175.265 175.328 0.150 0.000 1.037 81 H CA -0.481 55.621 56.048 0.090 0.000 1.234 81 H CB 1.125 30.919 29.762 0.054 0.000 1.572 81 H HN 0.889 nan 8.280 nan 0.000 0.524 82 W N 2.830 124.191 121.300 0.101 0.000 2.289 82 W HA -0.412 4.248 4.660 -0.000 0.000 0.351 82 W C 2.614 179.131 176.519 -0.003 0.000 1.450 82 W CA 3.265 60.629 57.345 0.032 0.000 1.372 82 W CB -0.984 28.485 29.460 0.014 0.000 1.074 82 W HN 0.648 nan 8.180 nan 0.000 0.470 83 S N -0.231 115.401 115.700 -0.115 0.000 2.461 83 S HA -0.273 4.197 4.470 -0.000 0.000 0.249 83 S C 1.330 175.671 174.600 -0.432 0.000 1.012 83 S CA 2.005 59.951 58.200 -0.423 0.000 0.982 83 S CB -0.743 62.332 63.200 -0.208 0.000 0.764 83 S HN 0.447 nan 8.310 nan 0.000 0.506 84 D N 1.329 121.637 120.400 -0.153 0.000 2.363 84 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 84 D C 0.196 176.442 176.300 -0.090 0.000 0.994 84 D CA 0.282 54.298 54.000 0.025 0.000 0.890 84 D CB -0.276 40.695 40.800 0.284 0.000 0.906 84 D HN 0.365 nan 8.370 nan 0.000 0.530 85 S N 0.540 116.086 115.700 -0.256 0.000 2.515 85 S HA 0.421 4.891 4.470 -0.000 0.000 0.285 85 S C 0.448 174.836 174.600 -0.354 0.000 1.265 85 S CA 0.006 58.048 58.200 -0.265 0.000 1.079 85 S CB 0.778 63.800 63.200 -0.297 0.000 0.877 85 S HN 0.383 nan 8.310 nan 0.000 0.493 86 A N 3.404 125.974 122.820 -0.417 0.000 4.047 86 A HA 0.637 4.957 4.320 -0.000 0.000 0.273 86 A C -1.678 175.585 177.584 -0.534 0.000 1.016 86 A CA -0.700 51.091 52.037 -0.410 0.000 0.565 86 A CB 0.521 19.373 19.000 -0.246 0.000 1.701 86 A HN 0.663 nan 8.150 nan 0.000 0.814 87 V N 0.465 120.069 119.914 -0.518 0.000 2.444 87 V HA 0.641 4.761 4.120 -0.000 0.000 0.294 87 V C -1.638 174.106 176.094 -0.584 0.000 1.022 87 V CA -0.482 61.482 62.300 -0.560 0.000 0.850 87 V CB 0.782 32.279 31.823 -0.543 0.000 0.992 87 V HN 0.618 nan 8.190 nan 0.000 0.426 88 Y N 4.289 124.421 120.300 -0.280 0.000 2.335 88 Y HA 0.765 5.315 4.550 -0.000 0.000 0.338 88 Y C -0.419 175.456 175.900 -0.041 0.000 0.977 88 Y CA -1.720 56.347 58.100 -0.056 0.000 1.114 88 Y CB 1.552 40.122 38.460 0.182 0.000 1.182 88 Y HN 0.505 nan 8.280 nan 0.000 0.463 89 F N 1.356 121.573 119.950 0.444 0.000 2.507 89 F HA 0.559 5.086 4.527 -0.000 0.000 0.327 89 F C -0.197 175.607 175.800 0.006 0.000 1.068 89 F CA -1.774 56.377 58.000 0.251 0.000 0.965 89 F CB 1.541 40.765 39.000 0.373 0.000 1.192 89 F HN 0.384 nan 8.300 nan 0.000 0.476 90 C N 3.154 122.388 119.300 -0.109 0.000 2.316 90 C HA 0.897 5.357 4.460 -0.000 0.000 0.324 90 C C -0.162 174.674 174.990 -0.257 0.000 1.226 90 C CA -0.317 58.317 59.018 -0.639 0.000 1.450 90 C CB -1.184 25.806 27.740 -1.251 0.000 2.123 90 C HN 0.896 nan 8.230 nan 0.000 0.454 91 A N 4.670 127.364 122.820 -0.209 0.000 2.311 91 A HA 0.913 5.233 4.320 -0.000 0.000 0.334 91 A C -0.307 177.308 177.584 0.051 0.000 1.139 91 A CA -0.241 51.603 52.037 -0.321 0.000 0.830 91 A CB 1.257 19.628 19.000 -1.049 0.000 1.234 91 A HN 1.767 nan 8.150 nan 0.000 0.483 92 V N -1.688 118.193 119.914 -0.055 0.000 3.040 92 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 92 V C -0.110 175.967 176.094 -0.027 0.000 1.115 92 V CA -0.372 61.902 62.300 -0.043 0.000 0.998 92 V CB 1.394 33.088 31.823 -0.215 0.000 1.042 92 V HN 0.974 nan 8.190 nan 0.000 0.433 100 F N 3.208 123.145 119.950 -0.022 0.000 2.871 100 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 100 F C 0.820 176.584 175.800 -0.060 0.000 1.193 100 F CA -0.393 57.607 58.000 -0.000 0.000 1.311 100 F CB -0.040 38.984 39.000 0.039 0.000 1.380 100 F HN 1.059 nan 8.300 nan 0.000 0.557 101 A N -1.276 121.542 122.820 -0.004 0.000 2.435 101 A HA 0.083 4.403 4.320 -0.000 0.000 0.686 101 A C 0.931 178.468 177.584 -0.079 0.000 0.138 101 A CA -0.576 51.430 52.037 -0.052 0.000 0.025 101 A CB -1.381 17.623 19.000 0.007 0.000 3.973 101 A HN 0.451 nan 8.150 nan 0.000 0.548 102 S N -0.752 114.888 115.700 -0.100 0.000 3.138 102 S HA 0.015 4.485 4.470 -0.000 0.000 0.352 102 S C 0.856 175.415 174.600 -0.068 0.000 0.665 102 S CA 1.961 60.112 58.200 -0.082 0.000 1.267 102 S CB -1.570 61.599 63.200 -0.052 0.000 0.742 102 S HN 2.268 nan 8.310 nan 0.000 0.361 103 A N 0.362 123.132 122.820 -0.084 0.000 2.313 103 A HA 0.841 5.161 4.320 -0.000 0.000 0.323 103 A C -0.119 177.396 177.584 -0.115 0.000 1.133 103 A CA -0.704 51.289 52.037 -0.072 0.000 0.847 103 A CB 1.045 20.015 19.000 -0.051 0.000 1.308 103 A HN 0.389 nan 8.150 nan 0.000 0.475 104 L N 1.604 122.761 121.223 -0.109 0.000 2.502 104 L HA 0.196 4.536 4.340 -0.000 0.000 0.249 104 L C -0.253 176.508 176.870 -0.182 0.000 1.446 104 L CA -0.312 54.395 54.840 -0.222 0.000 0.887 104 L CB 1.203 43.076 42.059 -0.311 0.000 1.126 104 L HN 0.811 nan 8.230 nan 0.000 0.509 105 T N 1.162 115.628 114.554 -0.145 0.000 3.586 105 T HA 0.058 4.408 4.350 -0.000 0.000 0.225 105 T C 0.378 175.037 174.700 -0.068 0.000 0.965 105 T CA 0.260 62.317 62.100 -0.072 0.000 1.382 105 T CB -1.070 67.743 68.868 -0.091 0.000 1.123 105 T HN 0.042 nan 8.240 nan 0.000 0.743 106 F N 1.521 121.396 119.950 -0.125 0.000 2.539 106 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 106 F C 1.483 177.207 175.800 -0.126 0.000 1.185 106 F CA 0.107 58.018 58.000 -0.149 0.000 1.333 106 F CB 0.345 39.175 39.000 -0.283 0.000 1.152 106 F HN 0.447 nan 8.300 nan 0.000 0.602 107 G N -0.141 108.727 108.800 0.113 0.000 2.537 107 G HA2 0.435 4.395 3.960 -0.000 0.000 0.323 107 G HA3 0.435 4.395 3.960 -0.000 0.000 0.323 107 G C 0.313 175.252 174.900 0.064 0.000 1.207 107 G CA -0.202 44.940 45.100 0.070 0.000 0.976 107 G HN 0.687 nan 8.290 nan 0.000 0.487 108 S N -0.167 115.579 115.700 0.075 0.000 2.452 108 S HA 0.156 4.626 4.470 -0.000 0.000 0.253 108 S C 1.390 176.137 174.600 0.246 0.000 1.061 108 S CA 1.412 59.672 58.200 0.100 0.000 1.273 108 S CB -1.144 62.124 63.200 0.113 0.000 1.191 108 S HN 2.475 nan 8.310 nan 0.000 0.430 109 G N -1.456 107.551 108.800 0.344 0.000 2.340 109 G HA2 0.377 4.337 3.960 -0.000 0.000 0.527 109 G HA3 0.377 4.337 3.960 -0.000 0.000 0.527 109 G C -1.151 173.921 174.900 0.287 0.000 1.381 109 G CA -0.460 44.975 45.100 0.559 0.000 1.001 109 G HN 0.697 nan 8.290 nan 0.000 0.626 110 T N 0.614 115.275 114.554 0.179 0.000 3.031 110 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 110 T C -0.186 174.506 174.700 -0.013 0.000 0.985 110 T CA -0.644 61.531 62.100 0.124 0.000 1.008 110 T CB 1.591 70.591 68.868 0.220 0.000 1.005 110 T HN 0.741 nan 8.240 nan 0.000 0.444 111 K N 3.577 123.960 120.400 -0.030 0.000 2.276 111 K HA 0.573 4.893 4.320 -0.000 0.000 0.285 111 K C -0.741 175.812 176.600 -0.078 0.000 1.062 111 K CA -0.410 55.816 56.287 -0.102 0.000 0.918 111 K CB 0.497 32.967 32.500 -0.050 0.000 1.055 111 K HN 0.332 nan 8.250 nan 0.000 0.477 112 V N 5.972 125.795 119.914 -0.152 0.000 2.667 112 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 112 V C -0.227 175.824 176.094 -0.072 0.000 1.048 112 V CA -0.908 61.350 62.300 -0.069 0.000 0.928 112 V CB 1.623 33.433 31.823 -0.022 0.000 1.004 112 V HN 0.700 nan 8.190 nan 0.000 0.444 113 I N 3.521 124.085 120.570 -0.010 0.000 2.468 113 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 113 I C -0.764 175.389 176.117 0.059 0.000 1.039 113 I CA -0.731 60.576 61.300 0.012 0.000 1.074 113 I CB 2.116 40.130 38.000 0.023 0.000 1.228 113 I HN 0.384 nan 8.210 nan 0.000 0.436 114 V N 8.126 128.102 119.914 0.103 0.000 2.294 114 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 114 V C -0.013 176.236 176.094 0.259 0.000 1.027 114 V CA -0.559 61.836 62.300 0.158 0.000 0.823 114 V CB 0.862 32.782 31.823 0.162 0.000 1.030 114 V HN 0.560 nan 8.190 nan 0.000 0.457 115 L N 8.273 129.582 121.223 0.143 0.000 2.455 115 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 115 L C -1.968 174.923 176.870 0.034 0.000 1.174 115 L CA -1.452 53.437 54.840 0.080 0.000 0.869 115 L CB -0.180 41.899 42.059 0.032 0.000 1.130 115 L HN 0.365 nan 8.230 nan 0.000 0.474 116 P HA 0.031 nan 4.420 nan 0.000 0.274 116 P C -1.071 176.190 177.300 -0.066 0.000 1.246 116 P CA -0.326 62.687 63.100 -0.146 0.000 0.795 116 P CB 0.618 32.051 31.700 -0.445 0.000 1.006 117 Y N 1.819 122.048 120.300 -0.119 0.000 2.326 117 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 117 Y C -0.343 175.486 175.900 -0.118 0.000 1.240 117 Y CA -0.295 57.751 58.100 -0.091 0.000 1.365 117 Y CB 0.354 38.777 38.460 -0.061 0.000 1.289 117 Y HN 0.178 nan 8.280 nan 0.000 0.548 118 I N 6.240 126.201 120.570 -1.014 0.000 2.590 118 I HA 0.082 4.252 4.170 -0.000 0.000 0.283 118 I C 0.342 175.933 176.117 -0.877 0.000 1.154 118 I CA -0.520 60.261 61.300 -0.865 0.000 1.067 118 I CB 2.119 39.864 38.000 -0.425 0.000 1.243 118 I HN 0.738 nan 8.210 nan 0.000 0.451 119 Q N 3.048 122.328 119.800 -0.866 0.000 2.061 119 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 119 Q C 0.368 176.269 176.000 -0.165 0.000 0.984 119 Q CA 1.443 57.039 55.803 -0.344 0.000 0.846 119 Q CB -0.194 28.469 28.738 -0.125 0.000 0.902 119 Q HN 0.715 nan 8.270 nan 0.000 0.421 120 N N 1.281 119.883 118.700 -0.163 0.000 2.527 120 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 120 N C -2.793 172.678 175.510 -0.065 0.000 0.999 120 N CA -2.115 50.884 53.050 -0.084 0.000 0.935 120 N CB 0.801 39.251 38.487 -0.063 0.000 1.132 120 N HN -0.095 nan 8.380 nan 0.000 0.511 121 P HA 0.222 nan 4.420 nan 0.000 0.280 121 P C -0.810 176.516 177.300 0.042 0.000 1.386 121 P CA 0.001 63.101 63.100 0.000 0.000 0.899 121 P CB 0.490 32.196 31.700 0.010 0.000 1.098 122 E N 4.256 124.495 120.200 0.065 0.000 2.884 122 E HA 0.191 4.541 4.350 -0.000 0.000 0.221 122 E C -2.058 174.643 176.600 0.169 0.000 1.137 122 E CA -1.806 54.655 56.400 0.102 0.000 1.160 122 E CB 0.527 30.284 29.700 0.095 0.000 1.385 122 E HN 0.353 nan 8.360 nan 0.000 0.442 123 P HA -0.035 nan 4.420 nan 0.000 0.238 123 P C -0.666 176.719 177.300 0.142 0.000 1.649 123 P CA 0.246 63.519 63.100 0.288 0.000 0.960 123 P CB -0.284 31.558 31.700 0.237 0.000 1.911 124 A N 1.027 123.915 122.820 0.114 0.000 2.328 124 A HA 0.424 4.744 4.320 -0.000 0.000 0.284 124 A C 0.027 177.419 177.584 -0.320 0.000 1.160 124 A CA -0.376 51.603 52.037 -0.097 0.000 0.818 124 A CB 0.605 19.584 19.000 -0.036 0.000 1.087 124 A HN 0.134 nan 8.150 nan 0.000 0.504 125 V N 3.153 122.777 119.914 -0.484 0.000 2.472 125 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 125 V C -0.558 175.221 176.094 -0.524 0.000 1.037 125 V CA -0.128 61.908 62.300 -0.440 0.000 0.908 125 V CB 0.775 32.371 31.823 -0.378 0.000 0.985 125 V HN 0.844 nan 8.190 nan 0.000 0.454 126 Y N 1.536 121.892 120.300 0.094 0.000 2.730 126 Y HA 0.856 5.406 4.550 -0.000 0.000 0.325 126 Y C 0.297 176.259 175.900 0.104 0.000 1.132 126 Y CA -0.947 57.215 58.100 0.103 0.000 1.206 126 Y CB 1.780 40.298 38.460 0.097 0.000 1.390 126 Y HN 0.666 nan 8.280 nan 0.000 0.555 127 A N 1.158 124.147 122.820 0.283 0.000 2.437 127 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 127 A C -1.946 175.729 177.584 0.152 0.000 1.038 127 A CA -0.604 51.541 52.037 0.181 0.000 0.708 127 A CB 0.626 19.703 19.000 0.128 0.000 1.251 127 A HN 0.635 nan 8.150 nan 0.000 0.409 128 L N 1.974 123.271 121.223 0.125 0.000 2.365 128 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 128 L C 0.024 176.933 176.870 0.064 0.000 1.000 128 L CA -0.719 54.171 54.840 0.084 0.000 0.819 128 L CB 2.073 44.176 42.059 0.074 0.000 1.284 128 L HN 0.704 nan 8.230 nan 0.000 0.418 133 P HA -0.030 nan 4.420 nan 0.000 0.224 133 P C 0.350 177.648 177.300 -0.002 0.000 1.142 133 P CA 0.732 63.832 63.100 0.000 0.000 0.778 133 P CB 0.158 31.857 31.700 -0.001 0.000 0.764 134 R N -0.310 120.187 120.500 -0.005 0.000 2.831 134 R HA 0.324 4.664 4.340 -0.000 0.000 0.337 134 R C 0.139 176.436 176.300 -0.005 0.000 1.200 134 R CA -0.007 56.089 56.100 -0.006 0.000 1.088 134 R CB 0.071 30.365 30.300 -0.009 0.000 1.397 134 R HN 0.227 nan 8.270 nan 0.000 0.581 135 S N -2.318 113.381 115.700 -0.001 0.000 2.655 135 S HA 0.108 4.578 4.470 -0.000 0.000 0.263 135 S C -1.405 173.199 174.600 0.005 0.000 1.091 135 S CA -1.142 57.059 58.200 0.001 0.000 0.865 135 S CB 1.293 64.492 63.200 -0.002 0.000 1.146 135 S HN -0.025 nan 8.310 nan 0.000 0.482 136 Q N 0.535 120.339 119.800 0.008 0.000 2.185 136 Q HA 0.276 4.616 4.340 -0.000 0.000 0.225 136 Q C -0.639 175.370 176.000 0.016 0.000 0.983 136 Q CA 0.036 55.846 55.803 0.012 0.000 0.950 136 Q CB 0.685 29.430 28.738 0.012 0.000 1.176 136 Q HN 0.919 nan 8.270 nan 0.000 0.510 137 D N 0.689 121.102 120.400 0.021 0.000 4.088 137 D HA -0.201 4.439 4.640 -0.000 0.000 0.187 137 D C -1.126 175.193 176.300 0.031 0.000 1.259 137 D CA 0.845 54.863 54.000 0.029 0.000 0.702 137 D CB -0.701 40.118 40.800 0.031 0.000 1.019 137 D HN 0.331 nan 8.370 nan 0.000 0.498 138 S N 1.608 117.324 115.700 0.027 0.000 2.150 138 S HA 0.405 4.875 4.470 -0.000 0.000 0.171 138 S C 0.014 174.633 174.600 0.031 0.000 1.620 138 S CA -0.038 58.175 58.200 0.022 0.000 1.190 138 S CB -0.006 63.193 63.200 -0.001 0.000 1.102 138 S HN 0.471 nan 8.310 nan 0.000 0.464 139 T N 1.382 115.971 114.554 0.058 0.000 2.910 139 T HA 0.838 5.188 4.350 -0.000 0.000 0.279 139 T C -0.241 174.527 174.700 0.113 0.000 0.989 139 T CA -0.841 61.305 62.100 0.077 0.000 0.968 139 T CB 1.355 70.273 68.868 0.083 0.000 1.135 139 T HN 0.890 nan 8.240 nan 0.000 0.562 140 L N -1.569 119.731 121.223 0.128 0.000 2.643 140 L HA 0.617 4.957 4.340 -0.000 0.000 0.256 140 L C -1.623 175.353 176.870 0.176 0.000 0.931 140 L CA -1.244 53.704 54.840 0.181 0.000 0.895 140 L CB 0.925 43.092 42.059 0.180 0.000 1.430 140 L HN 0.858 nan 8.230 nan 0.000 0.419 141 C N 3.622 123.026 119.300 0.173 0.000 2.373 141 C HA 0.557 5.017 4.460 -0.000 0.000 0.354 141 C C 0.437 175.637 174.990 0.350 0.000 1.249 141 C CA -0.582 58.545 59.018 0.180 0.000 1.784 141 C CB -0.165 27.533 27.740 -0.070 0.000 2.408 141 C HN 0.659 nan 8.230 nan 0.000 0.542 142 L N 4.607 126.051 121.223 0.368 0.000 2.297 142 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 142 L C -0.415 176.712 176.870 0.429 0.000 1.040 142 L CA -0.140 54.938 54.840 0.397 0.000 0.867 142 L CB -0.184 42.066 42.059 0.319 0.000 1.244 142 L HN 0.567 nan 8.230 nan 0.000 0.433 143 F N 3.726 123.828 119.950 0.253 0.000 2.450 143 F HA 0.604 5.131 4.527 -0.000 0.000 0.339 143 F C 0.401 176.385 175.800 0.308 0.000 1.146 143 F CA 0.089 58.044 58.000 -0.074 0.000 1.267 143 F CB 1.129 39.704 39.000 -0.709 0.000 1.178 143 F HN 0.610 nan 8.300 nan 0.000 0.585 144 T N 2.937 118.064 114.554 0.955 0.000 2.830 144 T HA 0.177 4.527 4.350 -0.000 0.000 0.322 144 T C -1.691 173.357 174.700 0.581 0.000 1.501 144 T CA -0.991 61.521 62.100 0.686 0.000 1.036 144 T CB 1.541 70.681 68.868 0.455 0.000 1.379 144 T HN 0.553 nan 8.240 nan 0.000 0.493 145 D N 1.606 122.071 120.400 0.109 0.000 2.810 145 D HA -0.151 4.489 4.640 -0.000 0.000 0.224 145 D C -0.242 176.115 176.300 0.095 0.000 1.222 145 D CA 1.083 55.070 54.000 -0.022 0.000 0.698 145 D CB -1.181 39.656 40.800 0.061 0.000 0.961 145 D HN 0.405 nan 8.370 nan 0.000 0.403 146 F N -1.346 118.559 119.950 -0.076 0.000 2.631 146 F HA 0.523 5.050 4.527 -0.000 0.000 0.350 146 F C 0.632 176.346 175.800 -0.144 0.000 1.080 146 F CA -1.820 56.110 58.000 -0.116 0.000 1.026 146 F CB 0.557 39.374 39.000 -0.305 0.000 1.347 146 F HN -0.281 nan 8.300 nan 0.000 0.501 147 D N 0.524 120.966 120.400 0.069 0.000 2.343 147 D HA 0.136 4.776 4.640 -0.000 0.000 0.255 147 D C 0.978 177.256 176.300 -0.037 0.000 1.187 147 D CA 0.353 54.335 54.000 -0.029 0.000 0.875 147 D CB 1.603 42.403 40.800 0.001 0.000 1.136 147 D HN 0.629 nan 8.370 nan 0.000 0.469 148 S N 2.631 118.267 115.700 -0.107 0.000 2.407 148 S HA -0.255 4.215 4.470 -0.000 0.000 0.244 148 S C 1.108 175.697 174.600 -0.017 0.000 1.077 148 S CA 1.235 59.385 58.200 -0.084 0.000 1.159 148 S CB -0.130 63.025 63.200 -0.075 0.000 1.045 148 S HN 0.582 nan 8.310 nan 0.000 0.438 149 Q N 2.213 122.009 119.800 -0.006 0.000 2.513 149 Q HA 0.366 4.706 4.340 -0.000 0.000 0.227 149 Q C -0.286 175.720 176.000 0.010 0.000 1.257 149 Q CA 0.125 55.933 55.803 0.008 0.000 0.915 149 Q CB -0.821 27.924 28.738 0.011 0.000 1.507 149 Q HN 0.673 nan 8.270 nan 0.000 0.543 150 I N -0.296 120.280 120.570 0.010 0.000 3.171 150 I HA 0.528 4.698 4.170 -0.000 0.000 0.312 150 I C -1.570 174.534 176.117 -0.021 0.000 1.402 150 I CA -1.168 60.128 61.300 -0.007 0.000 0.926 150 I CB 2.086 40.075 38.000 -0.019 0.000 1.320 150 I HN 0.312 nan 8.210 nan 0.000 0.522 151 N N 2.029 120.698 118.700 -0.052 0.000 2.571 151 N HA 0.342 5.082 4.740 -0.000 0.000 0.286 151 N C -0.881 174.584 175.510 -0.075 0.000 1.138 151 N CA -0.515 52.508 53.050 -0.045 0.000 0.859 151 N CB 2.363 40.845 38.487 -0.008 0.000 1.414 151 N HN 0.733 nan 8.380 nan 0.000 0.529 152 V N 0.462 120.302 119.914 -0.124 0.000 2.529 152 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 152 V C -1.737 174.384 176.094 0.045 0.000 1.028 152 V CA -1.041 61.203 62.300 -0.094 0.000 1.074 152 V CB -0.186 31.544 31.823 -0.154 0.000 0.958 152 V HN 0.533 nan 8.190 nan 0.000 0.481 153 P HA 0.129 nan 4.420 nan 0.000 0.267 153 P C -0.279 177.087 177.300 0.110 0.000 1.201 153 P CA 0.034 63.199 63.100 0.109 0.000 0.775 153 P CB 0.500 32.280 31.700 0.133 0.000 0.854 154 K N 0.652 121.099 120.400 0.079 0.000 2.155 154 K HA 0.375 4.695 4.320 -0.000 0.000 0.237 154 K C 0.229 176.871 176.600 0.070 0.000 1.040 154 K CA -0.148 56.183 56.287 0.073 0.000 0.912 154 K CB 0.303 32.838 32.500 0.060 0.000 1.137 154 K HN 0.390 nan 8.250 nan 0.000 0.498 155 T N 1.851 116.449 114.554 0.073 0.000 2.797 155 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 155 T C 0.576 175.299 174.700 0.037 0.000 0.991 155 T CA -0.521 61.615 62.100 0.060 0.000 0.979 155 T CB 0.544 69.471 68.868 0.097 0.000 0.943 155 T HN 0.478 nan 8.240 nan 0.000 0.444 156 M N 0.290 119.903 119.600 0.022 0.000 2.327 156 M HA 0.524 5.004 4.480 -0.000 0.000 0.365 156 M C -0.604 175.694 176.300 -0.003 0.000 0.992 156 M CA -0.358 54.948 55.300 0.009 0.000 0.985 156 M CB 0.087 32.698 32.600 0.017 0.000 1.673 156 M HN 0.162 nan 8.290 nan 0.000 0.586 157 E N 1.080 121.273 120.200 -0.010 0.000 2.129 157 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 157 E C -0.682 175.865 176.600 -0.088 0.000 0.900 157 E CA -0.356 56.024 56.400 -0.033 0.000 0.755 157 E CB 1.424 31.126 29.700 0.002 0.000 1.117 157 E HN 0.168 nan 8.360 nan 0.000 0.410 158 S N 1.841 117.480 115.700 -0.102 0.000 2.568 158 S HA 0.340 4.810 4.470 -0.000 0.000 0.282 158 S C 1.565 176.065 174.600 -0.168 0.000 1.338 158 S CA 0.412 58.531 58.200 -0.134 0.000 1.045 158 S CB 0.769 63.904 63.200 -0.108 0.000 0.873 158 S HN 0.928 nan 8.310 nan 0.000 0.516 159 G N 2.074 110.759 108.800 -0.192 0.000 2.328 159 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 159 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 159 G C 0.260 174.998 174.900 -0.271 0.000 1.014 159 G CA 0.555 45.544 45.100 -0.184 0.000 0.620 159 G HN 0.761 nan 8.290 nan 0.000 0.530 160 T N 2.008 116.407 114.554 -0.258 0.000 2.811 160 T HA 0.558 4.908 4.350 -0.000 0.000 0.309 160 T C -1.110 173.454 174.700 -0.227 0.000 1.005 160 T CA -0.160 61.783 62.100 -0.262 0.000 0.955 160 T CB 0.957 69.727 68.868 -0.162 0.000 0.970 160 T HN 0.293 nan 8.240 nan 0.000 0.496 161 F N 4.809 124.312 119.950 -0.745 0.000 2.482 161 F HA 0.676 5.203 4.527 -0.000 0.000 0.331 161 F C -0.724 174.738 175.800 -0.564 0.000 1.115 161 F CA -2.657 54.896 58.000 -0.745 0.000 0.955 161 F CB 0.947 39.238 39.000 -1.182 0.000 1.136 161 F HN 0.407 nan 8.300 nan 0.000 0.452 162 I N 2.376 122.711 120.570 -0.391 0.000 2.433 162 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 162 I C 0.264 176.150 176.117 -0.384 0.000 1.001 162 I CA -0.629 60.532 61.300 -0.231 0.000 1.119 162 I CB 1.180 39.197 38.000 0.029 0.000 1.289 162 I HN 0.576 nan 8.210 nan 0.000 0.438 163 T N 0.719 115.173 114.554 -0.167 0.000 2.689 163 T HA 0.347 4.697 4.350 -0.000 0.000 0.308 163 T C -0.088 174.591 174.700 -0.035 0.000 1.021 163 T CA -0.455 61.560 62.100 -0.142 0.000 0.973 163 T CB 0.408 69.299 68.868 0.038 0.000 1.113 163 T HN 0.576 nan 8.240 nan 0.000 0.522 164 D N 0.473 120.873 120.400 -0.001 0.000 2.193 164 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 164 D C 0.005 176.352 176.300 0.077 0.000 1.034 164 D CA -0.285 53.738 54.000 0.037 0.000 0.902 164 D CB 1.104 41.925 40.800 0.034 0.000 1.182 164 D HN 0.910 nan 8.370 nan 0.000 0.436 165 A N 1.680 124.555 122.820 0.092 0.000 2.573 165 A HA 0.213 4.533 4.320 -0.000 0.000 0.250 165 A C 0.573 178.207 177.584 0.084 0.000 1.049 165 A CA 0.525 52.632 52.037 0.118 0.000 0.767 165 A CB -0.353 18.713 19.000 0.111 0.000 0.965 165 A HN 0.367 nan 8.150 nan 0.000 0.514 166 T N 4.308 118.911 114.554 0.081 0.000 3.060 166 T HA 0.440 4.790 4.350 -0.000 0.000 0.367 166 T C -0.040 174.695 174.700 0.058 0.000 1.229 166 T CA -0.504 61.645 62.100 0.083 0.000 1.104 166 T CB -0.543 68.379 68.868 0.090 0.000 1.083 166 T HN 0.529 nan 8.240 nan 0.000 0.524 167 V N 5.222 125.184 119.914 0.079 0.000 3.209 167 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 167 V C 0.374 176.507 176.094 0.066 0.000 1.127 167 V CA 0.024 62.325 62.300 0.002 0.000 1.235 167 V CB 0.849 32.687 31.823 0.025 0.000 0.987 167 V HN 0.789 nan 8.190 nan 0.000 0.499 168 L N 2.755 123.910 121.223 -0.115 0.000 2.469 168 L HA 0.758 5.098 4.340 -0.000 0.000 0.256 168 L C -1.343 175.417 176.870 -0.183 0.000 1.006 168 L CA -0.374 54.441 54.840 -0.040 0.000 0.832 168 L CB 2.448 44.494 42.059 -0.021 0.000 1.421 168 L HN 0.797 nan 8.230 nan 0.000 0.410 169 D N 1.738 122.098 120.400 -0.068 0.000 2.970 169 D HA 0.575 5.215 4.640 -0.000 0.000 0.230 169 D C -0.513 175.776 176.300 -0.019 0.000 1.276 169 D CA -0.354 53.587 54.000 -0.097 0.000 0.910 169 D CB 1.487 42.225 40.800 -0.103 0.000 1.590 169 D HN 0.581 nan 8.370 nan 0.000 0.551 170 M N 1.911 121.488 119.600 -0.038 0.000 2.151 170 M HA 0.301 4.781 4.480 -0.000 0.000 0.198 170 M C 1.414 177.710 176.300 -0.008 0.000 1.058 170 M CA -0.365 54.924 55.300 -0.019 0.000 1.503 170 M CB 0.421 33.002 32.600 -0.031 0.000 1.077 170 M HN 0.301 nan 8.290 nan 0.000 0.755 171 K N -0.453 119.942 120.400 -0.009 0.000 2.313 171 K HA 0.290 4.610 4.320 -0.000 0.000 0.197 171 K C -0.586 176.008 176.600 -0.010 0.000 1.061 171 K CA 0.383 56.668 56.287 -0.004 0.000 0.980 171 K CB 0.644 33.143 32.500 -0.001 0.000 0.888 171 K HN 0.598 nan 8.250 nan 0.000 0.502 172 A N 1.390 124.200 122.820 -0.017 0.000 2.343 172 A HA 0.639 4.959 4.320 -0.000 0.000 0.308 172 A C -0.010 177.558 177.584 -0.027 0.000 1.092 172 A CA -0.277 51.749 52.037 -0.019 0.000 0.751 172 A CB 1.292 20.283 19.000 -0.016 0.000 1.203 172 A HN 0.389 nan 8.150 nan 0.000 0.452 173 M N 2.273 121.858 119.600 -0.025 0.000 7.319 173 M HA -0.222 4.258 4.480 -0.000 0.000 0.158 173 M C -0.417 175.860 176.300 -0.038 0.000 0.480 173 M CA 3.005 58.288 55.300 -0.028 0.000 1.311 173 M CB -1.553 31.027 32.600 -0.032 0.000 0.421 173 M HN 0.739 nan 8.290 nan 0.000 0.264 174 D N -2.252 118.114 120.400 -0.058 0.000 2.425 174 D HA 0.541 5.181 4.640 -0.000 0.000 0.104 174 D C -0.009 176.224 176.300 -0.112 0.000 1.395 174 D CA 1.258 55.208 54.000 -0.085 0.000 1.447 174 D CB 0.535 41.278 40.800 -0.095 0.000 2.239 174 D HN 0.717 nan 8.370 nan 0.000 0.193 175 S N -0.976 114.646 115.700 -0.130 0.000 2.827 175 S HA -0.133 4.337 4.470 -0.000 0.000 0.269 175 S C -0.138 174.338 174.600 -0.206 0.000 1.323 175 S CA 0.155 58.271 58.200 -0.140 0.000 1.176 175 S CB -1.297 61.840 63.200 -0.105 0.000 1.436 175 S HN 0.189 nan 8.310 nan 0.000 0.673 176 K N 3.389 123.634 120.400 -0.259 0.000 2.255 176 K HA 0.229 4.549 4.320 -0.000 0.000 0.269 176 K C 0.344 176.737 176.600 -0.346 0.000 1.158 176 K CA 0.703 56.767 56.287 -0.373 0.000 1.155 176 K CB -0.458 31.809 32.500 -0.389 0.000 0.889 176 K HN 0.753 nan 8.250 nan 0.000 0.440 177 S N 1.895 117.393 115.700 -0.336 0.000 2.571 177 S HA 0.488 4.958 4.470 -0.000 0.000 0.284 177 S C -0.421 173.938 174.600 -0.402 0.000 1.128 177 S CA -1.206 56.789 58.200 -0.342 0.000 0.970 177 S CB 1.321 64.383 63.200 -0.230 0.000 1.039 177 S HN 0.382 nan 8.310 nan 0.000 0.485 178 N N 0.681 118.986 118.700 -0.659 0.000 2.434 178 N HA 0.824 5.564 4.740 -0.000 0.000 0.266 178 N C 0.015 175.025 175.510 -0.833 0.000 1.223 178 N CA -0.380 52.196 53.050 -0.789 0.000 0.972 178 N CB 0.776 38.553 38.487 -1.182 0.000 1.207 178 N HN 1.097 nan 8.380 nan 0.000 0.525 179 G N -1.988 106.666 108.800 -0.243 0.000 2.658 179 G HA2 0.597 4.557 3.960 -0.000 0.000 0.301 179 G HA3 0.597 4.557 3.960 -0.000 0.000 0.301 179 G C -1.947 173.203 174.900 0.417 0.000 1.481 179 G CA -0.566 44.735 45.100 0.334 0.000 0.931 179 G HN 0.649 nan 8.290 nan 0.000 0.573 180 A N 2.313 125.414 122.820 0.469 0.000 2.353 180 A HA 0.816 5.136 4.320 -0.000 0.000 0.299 180 A C -0.195 177.632 177.584 0.406 0.000 1.089 180 A CA -0.576 51.655 52.037 0.324 0.000 0.736 180 A CB 0.861 19.985 19.000 0.206 0.000 1.195 180 A HN 0.746 nan 8.150 nan 0.000 0.447 181 I N 1.490 122.256 120.570 0.326 0.000 2.612 181 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 181 I C 0.677 177.011 176.117 0.362 0.000 1.011 181 I CA 0.023 61.536 61.300 0.357 0.000 1.326 181 I CB 1.765 39.937 38.000 0.288 0.000 1.427 181 I HN 0.775 nan 8.210 nan 0.000 0.537 182 A N 5.145 128.181 122.820 0.359 0.000 2.549 182 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 182 A C -1.999 175.784 177.584 0.332 0.000 1.061 182 A CA -0.407 51.742 52.037 0.187 0.000 0.690 182 A CB 1.362 20.271 19.000 -0.152 0.000 1.287 182 A HN 0.833 nan 8.150 nan 0.000 0.402 183 W N 0.882 122.195 121.300 0.023 0.000 3.571 183 W HA 0.674 5.334 4.660 -0.000 0.000 0.294 183 W C -0.824 175.716 176.519 0.034 0.000 1.257 183 W CA -0.036 57.328 57.345 0.033 0.000 1.206 183 W CB 0.571 30.064 29.460 0.055 0.000 1.325 183 W HN 1.344 nan 8.180 nan 0.000 0.546 184 S N 1.497 117.248 115.700 0.086 0.000 2.588 184 S HA 0.454 4.924 4.470 -0.000 0.000 0.275 184 S C -0.333 174.278 174.600 0.017 0.000 1.130 184 S CA -0.488 57.670 58.200 -0.070 0.000 0.855 184 S CB 1.692 64.783 63.200 -0.183 0.000 1.116 184 S HN 0.867 nan 8.310 nan 0.000 0.472 185 N N 0.026 118.696 118.700 -0.050 0.000 2.270 185 N HA 0.115 4.855 4.740 -0.000 0.000 0.198 185 N C -0.072 175.367 175.510 -0.118 0.000 1.117 185 N CA -0.152 52.882 53.050 -0.028 0.000 0.845 185 N CB -0.136 38.346 38.487 -0.009 0.000 0.980 185 N HN 0.601 nan 8.380 nan 0.000 0.486 186 Q N 2.096 121.741 119.800 -0.258 0.000 2.322 186 Q HA 0.251 4.591 4.340 -0.000 0.000 0.256 186 Q C 0.286 176.120 176.000 -0.277 0.000 0.960 186 Q CA -0.193 55.365 55.803 -0.408 0.000 0.934 186 Q CB 0.326 28.516 28.738 -0.914 0.000 1.200 186 Q HN 0.420 nan 8.270 nan 0.000 0.435 187 T N 0.652 115.144 114.554 -0.103 0.000 3.096 187 T HA -0.303 4.047 4.350 -0.000 0.000 0.439 187 T C 0.386 175.143 174.700 0.094 0.000 0.872 187 T CA 0.792 62.907 62.100 0.025 0.000 1.138 187 T CB -1.296 67.624 68.868 0.087 0.000 1.009 187 T HN 0.758 nan 8.240 nan 0.000 0.504 188 S N 0.790 116.572 115.700 0.137 0.000 2.485 188 S HA 0.481 4.951 4.470 -0.000 0.000 0.312 188 S C -0.931 173.822 174.600 0.255 0.000 1.102 188 S CA -0.914 57.371 58.200 0.142 0.000 1.066 188 S CB -1.261 61.991 63.200 0.087 0.000 1.102 188 S HN 0.468 nan 8.310 nan 0.000 0.519 189 F N 3.531 123.472 119.950 -0.015 0.000 2.422 189 F HA 0.436 4.963 4.527 -0.000 0.000 0.333 189 F C 0.946 176.721 175.800 -0.041 0.000 1.095 189 F CA -1.073 56.906 58.000 -0.034 0.000 1.038 189 F CB 1.833 40.805 39.000 -0.047 0.000 1.156 189 F HN 0.511 nan 8.300 nan 0.000 0.483 190 T N 0.351 114.868 114.554 -0.062 0.000 2.806 190 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 190 T C 1.188 175.833 174.700 -0.091 0.000 0.966 190 T CA -0.802 61.261 62.100 -0.061 0.000 1.060 190 T CB 0.728 69.538 68.868 -0.097 0.000 0.927 190 T HN 0.734 nan 8.240 nan 0.000 0.485 191 C N 1.753 121.015 119.300 -0.063 0.000 2.401 191 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 191 C C 2.914 177.831 174.990 -0.122 0.000 1.233 191 C CA 0.507 59.447 59.018 -0.129 0.000 1.753 191 C CB -1.146 26.578 27.740 -0.027 0.000 2.029 191 C HN 0.952 nan 8.230 nan 0.000 0.478 192 Q N 0.789 120.540 119.800 -0.082 0.000 2.173 192 Q HA -0.262 4.078 4.340 -0.000 0.000 0.208 192 Q C 1.764 177.700 176.000 -0.106 0.000 0.989 192 Q CA 2.464 58.215 55.803 -0.086 0.000 0.872 192 Q CB -0.423 28.262 28.738 -0.089 0.000 0.909 192 Q HN 0.759 nan 8.270 nan 0.000 0.420 193 D N -0.209 120.098 120.400 -0.156 0.000 2.154 193 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 193 D C 2.022 178.217 176.300 -0.175 0.000 0.977 193 D CA 0.997 54.875 54.000 -0.202 0.000 0.869 193 D CB -0.513 40.072 40.800 -0.358 0.000 1.022 193 D HN 0.276 nan 8.370 nan 0.000 0.461 194 I N -0.473 119.972 120.570 -0.208 0.000 2.143 194 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 194 I C 0.333 176.348 176.117 -0.170 0.000 1.068 194 I CA 1.113 62.289 61.300 -0.206 0.000 1.326 194 I CB -0.157 37.655 38.000 -0.313 0.000 1.028 194 I HN -0.108 nan 8.210 nan 0.000 0.412 195 F N 2.661 122.563 119.950 -0.079 0.000 2.626 195 F HA 0.160 4.687 4.527 -0.000 0.000 0.353 195 F C 1.470 177.214 175.800 -0.094 0.000 1.230 195 F CA -0.303 57.639 58.000 -0.097 0.000 1.298 195 F CB -0.745 38.106 39.000 -0.247 0.000 1.670 195 F HN 0.070 nan 8.300 nan 0.000 0.633 196 K N 1.557 122.016 120.400 0.098 0.000 1.980 196 K HA -0.183 4.137 4.320 -0.000 0.000 0.223 196 K C 0.216 176.835 176.600 0.032 0.000 1.052 196 K CA 1.709 58.016 56.287 0.033 0.000 0.974 196 K CB -0.018 32.495 32.500 0.023 0.000 0.734 196 K HN 0.378 nan 8.250 nan 0.000 0.447 197 E N 2.052 122.283 120.200 0.052 0.000 1.932 197 E HA 0.068 4.418 4.350 -0.000 0.000 0.259 197 E C -0.383 176.247 176.600 0.050 0.000 1.099 197 E CA -0.116 56.305 56.400 0.035 0.000 0.970 197 E CB 0.848 30.566 29.700 0.031 0.000 1.143 197 E HN 0.450 nan 8.360 nan 0.000 0.441 204 A N 0.235 122.978 122.820 -0.128 0.000 1.804 204 A HA -0.147 4.173 4.320 -0.000 0.000 0.242 204 A C -0.167 177.267 177.584 -0.250 0.000 1.229 204 A CA 1.033 52.962 52.037 -0.180 0.000 0.751 204 A CB -1.707 17.246 19.000 -0.079 0.000 1.169 204 A HN 0.441 nan 8.150 nan 0.000 0.290 205 T N 2.548 116.932 114.554 -0.283 0.000 2.749 205 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 205 T C -0.290 174.231 174.700 -0.298 0.000 0.936 205 T CA 0.360 62.302 62.100 -0.263 0.000 1.060 205 T CB 0.178 68.931 68.868 -0.192 0.000 0.904 205 T HN 0.340 nan 8.240 nan 0.000 0.500 206 Y N 5.151 125.327 120.300 -0.207 0.000 2.331 206 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 206 Y C -1.448 174.427 175.900 -0.043 0.000 0.976 206 Y CA -2.117 55.925 58.100 -0.096 0.000 1.137 206 Y CB 1.103 39.532 38.460 -0.053 0.000 1.172 206 Y HN 0.512 nan 8.280 nan 0.000 0.478 207 P HA 0.088 nan 4.420 nan 0.000 0.279 207 P C -0.427 176.938 177.300 0.108 0.000 1.282 207 P CA -0.638 62.512 63.100 0.082 0.000 0.788 207 P CB 1.143 32.865 31.700 0.037 0.000 1.139 208 S N -0.162 115.586 115.700 0.080 0.000 3.869 208 S HA 0.262 4.732 4.470 -0.000 0.000 0.241 208 S C -0.230 174.405 174.600 0.059 0.000 1.363 208 S CA -0.319 57.925 58.200 0.074 0.000 0.894 208 S CB -1.762 61.476 63.200 0.063 0.000 1.519 208 S HN 0.316 nan 8.310 nan 0.000 0.470 209 S N 3.013 118.753 115.700 0.066 0.000 2.128 209 S HA 0.113 4.583 4.470 -0.000 0.000 0.157 209 S C -0.623 174.007 174.600 0.051 0.000 1.650 209 S CA -0.767 57.464 58.200 0.052 0.000 1.269 209 S CB 0.454 63.685 63.200 0.052 0.000 1.227 209 S HN 0.719 nan 8.310 nan 0.000 0.405 210 D N 3.639 124.065 120.400 0.044 0.000 2.668 210 D HA -0.039 4.601 4.640 -0.000 0.000 0.285 210 D C 0.750 177.068 176.300 0.029 0.000 1.492 210 D CA 0.246 54.267 54.000 0.035 0.000 1.237 210 D CB -0.242 40.574 40.800 0.027 0.000 1.153 210 D HN 0.365 nan 8.370 nan 0.000 0.571 211 V N 2.841 122.775 119.914 0.033 0.000 2.963 211 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 211 V C -0.872 175.233 176.094 0.018 0.000 1.077 211 V CA -0.894 61.422 62.300 0.027 0.000 1.124 211 V CB 0.757 32.600 31.823 0.033 0.000 0.987 211 V HN 0.372 nan 8.190 nan 0.000 0.487 212 P HA 0.136 nan 4.420 nan 0.000 0.218 212 P C 0.355 177.660 177.300 0.008 0.000 1.152 212 P CA 0.559 63.665 63.100 0.010 0.000 0.826 212 P CB 0.166 31.872 31.700 0.010 0.000 0.790 213 C N 0.000 119.306 119.300 0.010 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.022 59.018 0.007 0.000 1.963 213 C CB 0.000 27.744 27.740 0.006 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568