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 2hmo_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.084 176.117 -0.055 0.000 1.063 3 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 3 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 4 N N 6.804 125.482 118.700 -0.037 0.000 2.462 4 N HA 0.348 5.088 4.740 -0.000 0.000 0.242 4 N C 0.711 176.209 175.510 -0.019 0.000 1.010 4 N CA -0.451 52.584 53.050 -0.025 0.000 0.939 4 N CB 1.145 39.622 38.487 -0.017 0.000 1.127 4 N HN 0.750 nan 8.380 nan 0.000 0.509 5 I N 0.753 121.312 120.570 -0.017 0.000 3.291 5 I HA -0.053 4.117 4.170 -0.000 0.000 0.279 5 I C 0.781 176.896 176.117 -0.004 0.000 1.294 5 I CA 0.534 61.828 61.300 -0.010 0.000 1.428 5 I CB 0.127 38.123 38.000 -0.006 0.000 1.070 5 I HN 0.300 nan 8.210 nan 0.000 0.478 6 Q N 1.741 121.538 119.800 -0.005 0.000 2.172 6 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 6 Q C 1.878 177.877 176.000 -0.002 0.000 0.964 6 Q CA 1.578 57.380 55.803 -0.002 0.000 0.855 6 Q CB -0.076 28.660 28.738 -0.002 0.000 0.918 6 Q HN 0.653 nan 8.270 nan 0.000 0.444 7 E N 0.210 120.408 120.200 -0.004 0.000 2.075 7 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 7 E C 0.117 176.716 176.600 -0.003 0.000 0.969 7 E CA 0.432 56.830 56.400 -0.003 0.000 0.815 7 E CB 0.215 29.912 29.700 -0.004 0.000 0.776 7 E HN 0.134 nan 8.360 nan 0.000 0.457 8 D N 1.462 121.858 120.400 -0.005 0.000 2.508 8 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 8 D C 0.577 176.876 176.300 -0.000 0.000 1.171 8 D CA 0.099 54.096 54.000 -0.004 0.000 1.006 8 D CB 0.436 41.230 40.800 -0.010 0.000 1.073 8 D HN -0.019 nan 8.370 nan 0.000 0.513 9 K N 1.210 121.611 120.400 0.002 0.000 2.280 9 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 9 K C 1.534 178.140 176.600 0.009 0.000 1.047 9 K CA 0.560 56.850 56.287 0.005 0.000 0.942 9 K CB 0.420 32.923 32.500 0.005 0.000 0.739 9 K HN 0.445 nan 8.250 nan 0.000 0.457 10 L N 1.027 122.255 121.223 0.009 0.000 2.591 10 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 10 L C 0.467 177.348 176.870 0.018 0.000 1.133 10 L CA -0.114 54.734 54.840 0.013 0.000 0.880 10 L CB 0.209 42.275 42.059 0.012 0.000 1.033 10 L HN -0.212 nan 8.230 nan 0.000 0.450 11 V N 0.485 120.407 119.914 0.015 0.000 2.465 11 V HA 0.169 4.288 4.120 -0.000 0.000 0.279 11 V C 0.651 176.761 176.094 0.026 0.000 1.045 11 V CA -0.592 61.719 62.300 0.018 0.000 0.938 11 V CB 1.447 33.271 31.823 0.002 0.000 0.986 11 V HN 0.325 nan 8.190 nan 0.000 0.467 12 S N 4.083 119.810 115.700 0.046 0.000 2.601 12 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 12 S C 1.317 175.950 174.600 0.054 0.000 1.305 12 S CA -0.005 58.232 58.200 0.061 0.000 1.022 12 S CB 1.612 64.871 63.200 0.098 0.000 0.940 12 S HN 1.045 nan 8.310 nan 0.000 0.525 13 A N 1.314 124.165 122.820 0.051 0.000 1.917 13 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 13 A C 2.049 179.657 177.584 0.040 0.000 1.182 13 A CA 2.306 54.362 52.037 0.033 0.000 0.633 13 A CB -1.733 17.286 19.000 0.031 0.000 0.819 13 A HN 1.138 nan 8.150 nan 0.000 0.448 14 H N 0.035 119.105 119.070 -0.000 0.000 2.290 14 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 14 H C 1.557 176.894 175.328 0.016 0.000 1.087 14 H CA 2.150 58.199 56.048 0.000 0.000 1.291 14 H CB -0.131 29.635 29.762 0.007 0.000 1.369 14 H HN 0.407 nan 8.280 nan 0.000 0.492 15 D N 0.085 120.518 120.400 0.055 0.000 2.144 15 D HA -0.118 4.521 4.640 -0.000 0.000 0.199 15 D C 2.235 178.500 176.300 -0.059 0.000 0.984 15 D CA 1.299 55.305 54.000 0.010 0.000 0.834 15 D CB -0.664 40.186 40.800 0.083 0.000 0.955 15 D HN 0.571 nan 8.370 nan 0.000 0.465 16 A N 0.936 123.721 122.820 -0.058 0.000 1.902 16 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 16 A C 2.076 179.587 177.584 -0.122 0.000 1.181 16 A CA 1.521 53.506 52.037 -0.086 0.000 0.623 16 A CB -0.512 18.450 19.000 -0.063 0.000 0.818 16 A HN 0.211 nan 8.150 nan 0.000 0.443 17 E N -0.430 119.685 120.200 -0.141 0.000 2.077 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 17 E C 1.999 178.476 176.600 -0.205 0.000 0.989 17 E CA 1.135 57.433 56.400 -0.170 0.000 0.800 17 E CB -0.101 29.490 29.700 -0.181 0.000 0.746 17 E HN 0.510 nan 8.360 nan 0.000 0.452 18 E N 0.665 120.728 120.200 -0.229 0.000 2.106 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 18 E C 2.161 178.750 176.600 -0.018 0.000 0.984 18 E CA 0.507 56.818 56.400 -0.148 0.000 0.806 18 E CB -0.121 29.527 29.700 -0.087 0.000 0.750 18 E HN 0.268 nan 8.360 nan 0.000 0.458 19 I N 1.003 121.561 120.570 -0.019 0.000 2.127 19 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 19 I C 2.443 178.526 176.117 -0.057 0.000 1.075 19 I CA 0.881 62.170 61.300 -0.018 0.000 1.334 19 I CB -0.715 37.154 38.000 -0.218 0.000 1.040 19 I HN 0.162 nan 8.210 nan 0.000 0.405 20 L N 1.141 122.279 121.223 -0.141 0.000 2.127 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 20 L C 2.646 179.472 176.870 -0.074 0.000 1.089 20 L CA 1.729 56.505 54.840 -0.106 0.000 0.757 20 L CB -0.931 41.057 42.059 -0.119 0.000 0.899 20 L HN 0.165 nan 8.230 nan 0.000 0.434 21 R N -1.702 118.668 120.500 -0.216 0.000 2.096 21 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 21 R C 1.741 177.816 176.300 -0.376 0.000 1.127 21 R CA 1.881 57.724 56.100 -0.427 0.000 0.968 21 R CB -0.193 29.628 30.300 -0.799 0.000 0.861 21 R HN 0.413 nan 8.270 nan 0.000 0.440 22 F N -1.909 118.126 119.950 0.142 0.000 2.717 22 F HA 0.164 4.691 4.527 -0.000 0.000 0.295 22 F C 1.348 177.305 175.800 0.261 0.000 1.117 22 F CA -0.176 57.941 58.000 0.194 0.000 1.361 22 F CB 0.015 39.139 39.000 0.208 0.000 1.112 22 F HN -0.094 nan 8.300 nan 0.000 0.594 23 F N 0.956 120.996 119.950 0.151 0.000 2.259 23 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 23 F C 1.525 177.369 175.800 0.073 0.000 1.088 23 F CA 0.398 58.458 58.000 0.100 0.000 1.358 23 F CB -1.176 37.860 39.000 0.060 0.000 1.040 23 F HN -0.079 nan 8.300 nan 0.000 0.505 24 N N -0.874 117.952 118.700 0.210 0.000 2.128 24 N HA -0.144 4.596 4.740 -0.000 0.000 0.242 24 N C -0.050 175.522 175.510 0.103 0.000 1.256 24 N CA 0.238 53.356 53.050 0.114 0.000 0.933 24 N CB -0.593 37.932 38.487 0.063 0.000 0.992 24 N HN 0.072 nan 8.380 nan 0.000 0.405 25 C N 1.851 121.194 119.300 0.073 0.000 2.409 25 C HA -0.068 4.392 4.460 -0.000 0.000 0.399 25 C C 0.118 175.172 174.990 0.107 0.000 1.505 25 C CA 0.125 59.185 59.018 0.069 0.000 1.435 25 C CB -2.372 25.390 27.740 0.036 0.000 2.462 25 C HN 0.469 nan 8.230 nan 0.000 0.619 26 H N 3.881 122.967 119.070 0.026 0.000 2.562 26 H HA 0.440 4.996 4.556 -0.000 0.000 0.314 26 H C -0.313 175.029 175.328 0.023 0.000 1.079 26 H CA 0.072 56.137 56.048 0.028 0.000 1.349 26 H CB 0.635 30.395 29.762 -0.003 0.000 1.432 26 H HN 0.761 nan 8.280 nan 0.000 0.479 27 D N 2.972 123.112 120.400 -0.434 0.000 2.461 27 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 27 D C 0.352 176.418 176.300 -0.390 0.000 1.094 27 D CA -0.326 53.510 54.000 -0.274 0.000 0.868 27 D CB 1.158 41.877 40.800 -0.136 0.000 1.062 27 D HN 0.622 nan 8.370 nan 0.000 0.530 28 S N 2.004 117.556 115.700 -0.248 0.000 2.383 28 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 28 S C 1.964 176.518 174.600 -0.077 0.000 1.030 28 S CA 1.254 59.389 58.200 -0.108 0.000 1.002 28 S CB 0.029 63.257 63.200 0.046 0.000 0.829 28 S HN 0.650 nan 8.310 nan 0.000 0.467 29 A N 1.088 123.868 122.820 -0.067 0.000 1.930 29 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 29 A C 2.085 179.635 177.584 -0.057 0.000 1.175 29 A CA 1.067 53.076 52.037 -0.046 0.000 0.627 29 A CB -0.572 18.407 19.000 -0.034 0.000 0.815 29 A HN 0.399 nan 8.150 nan 0.000 0.443 30 L N -0.327 120.849 121.223 -0.078 0.000 2.141 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 30 L C 2.491 179.317 176.870 -0.072 0.000 1.094 30 L CA 1.736 56.534 54.840 -0.069 0.000 0.763 30 L CB -0.448 41.574 42.059 -0.063 0.000 0.908 30 L HN 0.386 nan 8.230 nan 0.000 0.437 31 Q N -0.966 118.781 119.800 -0.089 0.000 2.079 31 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 31 Q C 2.228 178.202 176.000 -0.045 0.000 0.974 31 Q CA 1.434 57.203 55.803 -0.056 0.000 0.840 31 Q CB -0.454 28.269 28.738 -0.026 0.000 0.898 31 Q HN 0.502 nan 8.270 nan 0.000 0.430 32 Q N 1.006 120.782 119.800 -0.039 0.000 2.050 32 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 32 Q C 1.992 177.964 176.000 -0.048 0.000 0.980 32 Q CA 1.717 57.501 55.803 -0.032 0.000 0.840 32 Q CB -0.179 28.547 28.738 -0.021 0.000 0.898 32 Q HN 0.543 nan 8.270 nan 0.000 0.424 33 E N -0.333 119.832 120.200 -0.058 0.000 2.058 33 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 33 E C 1.776 178.300 176.600 -0.126 0.000 0.997 33 E CA 1.220 57.574 56.400 -0.077 0.000 0.801 33 E CB -0.174 29.482 29.700 -0.074 0.000 0.746 33 E HN 0.362 nan 8.360 nan 0.000 0.450 34 A N 0.316 123.053 122.820 -0.138 0.000 1.902 34 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 34 A C 2.398 179.877 177.584 -0.175 0.000 1.181 34 A CA 2.057 53.968 52.037 -0.210 0.000 0.623 34 A CB -0.968 17.941 19.000 -0.152 0.000 0.818 34 A HN 0.382 nan 8.150 nan 0.000 0.443 35 T N -0.176 114.320 114.554 -0.098 0.000 2.746 35 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 35 T C 2.017 176.683 174.700 -0.056 0.000 1.039 35 T CA 1.945 64.010 62.100 -0.060 0.000 1.142 35 T CB -0.578 68.272 68.868 -0.029 0.000 0.866 35 T HN 0.567 nan 8.240 nan 0.000 0.444 36 T N 2.399 116.917 114.554 -0.060 0.000 2.684 36 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 36 T C 1.871 176.542 174.700 -0.049 0.000 1.036 36 T CA 0.736 62.814 62.100 -0.037 0.000 1.148 36 T CB -0.461 68.388 68.868 -0.031 0.000 0.863 36 T HN 0.040 nan 8.240 nan 0.000 0.436 37 L N 0.797 121.938 121.223 -0.136 0.000 2.012 37 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 37 L C 2.290 179.071 176.870 -0.149 0.000 1.073 37 L CA 1.579 56.285 54.840 -0.224 0.000 0.748 37 L CB -0.973 40.748 42.059 -0.563 0.000 0.891 37 L HN 0.301 nan 8.230 nan 0.000 0.431 38 L N -2.033 119.101 121.223 -0.148 0.000 2.109 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 38 L C 2.272 179.181 176.870 0.065 0.000 1.086 38 L CA 1.259 56.099 54.840 -0.001 0.000 0.760 38 L CB -0.878 41.181 42.059 -0.001 0.000 0.910 38 L HN 0.229 nan 8.230 nan 0.000 0.437 39 T N -0.761 113.814 114.554 0.034 0.000 2.746 39 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 39 T C 1.922 176.683 174.700 0.101 0.000 1.039 39 T CA 1.294 63.424 62.100 0.050 0.000 1.142 39 T CB -0.125 68.760 68.868 0.028 0.000 0.866 39 T HN 0.364 nan 8.240 nan 0.000 0.444 40 Q N 0.448 120.315 119.800 0.112 0.000 2.079 40 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 40 Q C 2.447 178.569 176.000 0.204 0.000 0.974 40 Q CA 1.132 57.029 55.803 0.156 0.000 0.840 40 Q CB -0.126 28.698 28.738 0.143 0.000 0.898 40 Q HN 0.581 nan 8.270 nan 0.000 0.430 41 E N 0.500 120.846 120.200 0.244 0.000 2.058 41 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 41 E C 1.889 178.627 176.600 0.230 0.000 0.997 41 E CA 1.192 57.800 56.400 0.346 0.000 0.801 41 E CB -0.062 29.915 29.700 0.463 0.000 0.746 41 E HN 0.345 nan 8.360 nan 0.000 0.450 42 A N 0.165 123.081 122.820 0.159 0.000 1.930 42 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 42 A C 1.974 179.597 177.584 0.065 0.000 1.175 42 A CA 1.756 53.836 52.037 0.072 0.000 0.627 42 A CB -0.863 18.161 19.000 0.041 0.000 0.815 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 H N -0.488 118.574 119.070 -0.013 0.000 2.321 43 H HA -0.060 4.495 4.556 -0.000 0.000 0.300 43 H C 1.969 177.264 175.328 -0.054 0.000 1.087 43 H CA 1.454 57.480 56.048 -0.036 0.000 1.319 43 H CB -0.097 29.655 29.762 -0.017 0.000 1.379 43 H HN 0.400 nan 8.280 nan 0.000 0.501 44 L N 0.330 121.600 121.223 0.079 0.000 2.012 44 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 44 L C 2.627 179.415 176.870 -0.138 0.000 1.073 44 L CA 1.005 55.829 54.840 -0.028 0.000 0.748 44 L CB -0.343 41.764 42.059 0.080 0.000 0.891 44 L HN 0.367 nan 8.230 nan 0.000 0.431 45 L N -0.692 120.422 121.223 -0.181 0.000 2.046 45 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 45 L C 2.184 178.830 176.870 -0.374 0.000 1.077 45 L CA 1.080 55.683 54.840 -0.395 0.000 0.747 45 L CB -0.592 41.222 42.059 -0.407 0.000 0.896 45 L HN 0.255 nan 8.230 nan 0.000 0.432 46 D N 0.274 120.576 120.400 -0.165 0.000 2.178 46 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 46 D C 1.927 178.209 176.300 -0.030 0.000 0.980 46 D CA 1.246 55.210 54.000 -0.059 0.000 0.842 46 D CB -0.012 40.781 40.800 -0.012 0.000 0.948 46 D HN 0.525 nan 8.370 nan 0.000 0.472 47 I N -2.278 118.257 120.570 -0.059 0.000 3.793 47 I HA 0.129 4.299 4.170 -0.000 0.000 0.315 47 I C -0.191 175.819 176.117 -0.180 0.000 1.275 47 I CA 0.018 61.285 61.300 -0.054 0.000 1.214 47 I CB -0.147 37.852 38.000 -0.001 0.000 1.018 47 I HN -0.188 nan 8.210 nan 0.000 0.439 48 Q N 0.617 120.173 119.800 -0.406 0.000 2.502 48 Q HA -0.191 4.149 4.340 -0.000 0.000 0.273 48 Q C 0.550 176.149 176.000 -0.667 0.000 1.127 48 Q CA 0.505 55.828 55.803 -0.800 0.000 0.952 48 Q CB -1.722 26.782 28.738 -0.390 0.000 1.333 48 Q HN 0.785 nan 8.270 nan 0.000 0.494 49 A N 0.080 122.639 122.820 -0.435 0.000 3.077 49 A HA 0.273 4.593 4.320 -0.000 0.000 0.255 49 A C 0.382 177.903 177.584 -0.105 0.000 1.728 49 A CA -0.208 51.707 52.037 -0.202 0.000 1.383 49 A CB -0.395 18.537 19.000 -0.113 0.000 1.097 49 A HN 0.394 nan 8.150 nan 0.000 0.634 50 Y N 0.267 120.590 120.300 0.037 0.000 2.242 50 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 50 Y C 2.431 178.431 175.900 0.166 0.000 1.137 50 Y CA 1.690 59.853 58.100 0.104 0.000 1.181 50 Y CB -0.266 38.242 38.460 0.080 0.000 0.989 50 Y HN 0.516 nan 8.280 nan 0.000 0.527 51 R N -0.304 120.334 120.500 0.230 0.000 2.075 51 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 51 R C 2.506 178.886 176.300 0.134 0.000 1.126 51 R CA 1.106 57.296 56.100 0.151 0.000 0.963 51 R CB -0.635 29.725 30.300 0.100 0.000 0.858 51 R HN 0.315 nan 8.270 nan 0.000 0.435 52 A N 0.557 123.449 122.820 0.120 0.000 1.933 52 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 52 A C 1.861 179.555 177.584 0.183 0.000 1.175 52 A CA 1.117 53.217 52.037 0.106 0.000 0.628 52 A CB -0.751 18.275 19.000 0.043 0.000 0.814 52 A HN 0.597 nan 8.150 nan 0.000 0.444 53 W N 0.717 122.022 121.300 0.008 0.000 2.355 53 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 53 W C 1.735 178.247 176.519 -0.011 0.000 1.206 53 W CA 1.898 59.245 57.345 0.004 0.000 1.284 53 W CB -0.466 28.968 29.460 -0.043 0.000 1.145 53 W HN 0.243 nan 8.180 nan 0.000 0.502 54 L N 0.439 121.601 121.223 -0.102 0.000 2.012 54 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 54 L C 2.505 179.342 176.870 -0.055 0.000 1.073 54 L CA 2.021 56.677 54.840 -0.307 0.000 0.748 54 L CB -0.917 41.020 42.059 -0.203 0.000 0.891 54 L HN 0.061 nan 8.230 nan 0.000 0.431 55 E N -1.181 119.046 120.200 0.045 0.000 2.072 55 E HA -0.258 4.091 4.350 -0.000 0.000 0.191 55 E C 1.940 178.582 176.600 0.069 0.000 0.985 55 E CA 1.419 57.864 56.400 0.076 0.000 0.801 55 E CB -0.035 29.717 29.700 0.087 0.000 0.750 55 E HN 0.481 nan 8.360 nan 0.000 0.452 56 H N -1.514 117.540 119.070 -0.026 0.000 2.553 56 H HA 0.139 4.694 4.556 -0.000 0.000 0.276 56 H C 1.335 176.661 175.328 -0.004 0.000 0.979 56 H CA 0.787 56.833 56.048 -0.003 0.000 1.268 56 H CB 0.319 30.098 29.762 0.028 0.000 1.450 56 H HN 0.095 nan 8.280 nan 0.000 0.527 57 C N -0.180 119.037 119.300 -0.138 0.000 3.188 57 C HA 0.444 4.904 4.460 -0.000 0.000 0.315 57 C C 0.007 174.741 174.990 -0.427 0.000 1.285 57 C CA -0.464 58.440 59.018 -0.191 0.000 1.729 57 C CB 0.503 28.175 27.740 -0.113 0.000 2.257 57 C HN 0.151 nan 8.230 nan 0.000 0.645 58 V N 1.724 121.356 119.914 -0.470 0.000 2.409 58 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 58 V C 0.612 176.607 176.094 -0.164 0.000 1.020 58 V CA -0.156 61.863 62.300 -0.469 0.000 0.848 58 V CB 1.089 32.462 31.823 -0.750 0.000 0.990 58 V HN 0.424 nan 8.190 nan 0.000 0.430 59 G N 2.322 111.004 108.800 -0.195 0.000 2.503 59 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 59 G HA3 0.349 4.309 3.960 -0.000 0.000 0.257 59 G C 1.132 175.957 174.900 -0.124 0.000 1.214 59 G CA 0.331 45.336 45.100 -0.158 0.000 0.839 59 G HN 0.945 nan 8.290 nan 0.000 0.559 60 S N 0.020 115.550 115.700 -0.283 0.000 2.399 60 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 60 S C 1.552 176.066 174.600 -0.143 0.000 1.022 60 S CA 1.585 59.541 58.200 -0.408 0.000 0.983 60 S CB -0.090 62.860 63.200 -0.417 0.000 0.803 60 S HN 0.745 nan 8.310 nan 0.000 0.480 61 E N 1.595 121.737 120.200 -0.097 0.000 2.403 61 E HA 0.214 4.564 4.350 -0.000 0.000 0.188 61 E C 0.367 176.955 176.600 -0.020 0.000 1.056 61 E CA -0.363 56.008 56.400 -0.048 0.000 0.892 61 E CB -0.423 29.243 29.700 -0.057 0.000 1.049 61 E HN 0.379 nan 8.360 nan 0.000 0.465 62 V N 1.491 121.404 119.914 -0.002 0.000 2.788 62 V HA -0.070 4.049 4.120 -0.000 0.000 0.307 62 V C -0.128 175.988 176.094 0.036 0.000 1.069 62 V CA 0.453 62.747 62.300 -0.010 0.000 1.173 62 V CB 1.025 32.832 31.823 -0.028 0.000 0.925 62 V HN 0.452 nan 8.190 nan 0.000 0.492 63 Q N 5.295 125.119 119.800 0.040 0.000 2.333 63 Q HA 0.336 4.676 4.340 -0.000 0.000 0.268 63 Q C -1.849 174.229 176.000 0.130 0.000 1.007 63 Q CA -0.711 55.145 55.803 0.088 0.000 0.810 63 Q CB 1.475 30.256 28.738 0.071 0.000 1.264 63 Q HN 0.844 nan 8.270 nan 0.000 0.452 64 Y N 3.704 124.029 120.300 0.042 0.000 2.388 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.328 64 Y C -1.263 174.705 175.900 0.114 0.000 0.963 64 Y CA -0.329 57.798 58.100 0.046 0.000 1.240 64 Y CB 1.343 39.808 38.460 0.008 0.000 1.118 64 Y HN 0.641 nan 8.280 nan 0.000 0.484 65 Q N 5.348 125.076 119.800 -0.119 0.000 2.323 65 Q HA 0.705 5.045 4.340 -0.000 0.000 0.271 65 Q C -2.154 173.791 176.000 -0.091 0.000 1.048 65 Q CA -0.855 54.977 55.803 0.047 0.000 0.792 65 Q CB 2.018 30.872 28.738 0.194 0.000 1.280 65 Q HN 0.575 nan 8.270 nan 0.000 0.441 66 V N 5.934 125.868 119.914 0.033 0.000 2.483 66 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 66 V C -0.124 176.002 176.094 0.054 0.000 1.027 66 V CA -0.671 61.626 62.300 -0.005 0.000 0.855 66 V CB 1.387 33.300 31.823 0.151 0.000 0.995 66 V HN 0.770 nan 8.190 nan 0.000 0.424 67 I N 1.395 121.952 120.570 -0.021 0.000 2.707 67 I HA 0.863 5.033 4.170 -0.000 0.000 0.309 67 I C -0.116 176.051 176.117 0.084 0.000 1.001 67 I CA -0.271 61.064 61.300 0.058 0.000 1.129 67 I CB 2.253 40.318 38.000 0.109 0.000 1.308 67 I HN 0.527 nan 8.210 nan 0.000 0.466 68 S N 3.775 119.531 115.700 0.093 0.000 2.596 68 S HA 0.440 4.909 4.470 -0.000 0.000 0.318 68 S C -0.593 174.061 174.600 0.090 0.000 1.097 68 S CA -0.805 57.459 58.200 0.106 0.000 1.080 68 S CB 0.758 64.017 63.200 0.099 0.000 0.991 68 S HN 0.775 nan 8.310 nan 0.000 0.471 69 R N 3.524 124.078 120.500 0.089 0.000 2.312 69 R HA 0.294 4.633 4.340 -0.000 0.000 0.311 69 R C -0.075 176.268 176.300 0.072 0.000 1.004 69 R CA -0.445 55.703 56.100 0.081 0.000 0.902 69 R CB 0.750 31.099 30.300 0.081 0.000 1.073 69 R HN 0.752 nan 8.270 nan 0.000 0.457 70 E N 3.753 123.996 120.200 0.072 0.000 2.413 70 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 70 E C -0.561 176.071 176.600 0.053 0.000 1.015 70 E CA -0.187 56.252 56.400 0.064 0.000 0.916 70 E CB 0.635 30.384 29.700 0.081 0.000 0.947 70 E HN 0.483 nan 8.360 nan 0.000 0.440 71 L N 5.747 126.991 121.223 0.035 0.000 2.369 71 L HA 0.236 4.576 4.340 -0.000 0.000 0.279 71 L C 0.559 177.435 176.870 0.010 0.000 1.108 71 L CA -0.024 54.830 54.840 0.022 0.000 0.852 71 L CB 0.065 42.131 42.059 0.012 0.000 1.169 71 L HN 0.425 nan 8.230 nan 0.000 0.452 72 R N 2.392 122.903 120.500 0.018 0.000 2.888 72 R HA 0.678 5.018 4.340 -0.000 0.000 0.266 72 R C -0.526 175.778 176.300 0.006 0.000 1.020 72 R CA -1.010 55.095 56.100 0.010 0.000 0.963 72 R CB 1.821 32.148 30.300 0.046 0.000 1.197 72 R HN 0.610 nan 8.270 nan 0.000 0.481 73 A N 0.685 123.503 122.820 -0.003 0.000 2.462 73 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 73 A C 1.217 178.809 177.584 0.013 0.000 1.076 73 A CA 0.529 52.566 52.037 0.000 0.000 0.773 73 A CB 0.338 19.334 19.000 -0.007 0.000 1.010 73 A HN 0.859 nan 8.150 nan 0.000 0.493 74 A N 1.808 124.635 122.820 0.011 0.000 2.019 74 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 74 A C 2.162 179.757 177.584 0.018 0.000 1.164 74 A CA 2.114 54.160 52.037 0.016 0.000 0.644 74 A CB -0.675 18.332 19.000 0.012 0.000 0.805 74 A HN 1.636 nan 8.150 nan 0.000 0.449 75 S N -0.628 115.081 115.700 0.014 0.000 2.593 75 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 75 S C 0.511 175.124 174.600 0.022 0.000 0.966 75 S CA 0.280 58.489 58.200 0.016 0.000 0.914 75 S CB -0.204 63.002 63.200 0.011 0.000 0.776 75 S HN 0.468 nan 8.310 nan 0.000 0.523 76 E N 2.635 122.852 120.200 0.027 0.000 2.415 76 E HA 0.139 4.489 4.350 -0.000 0.000 0.263 76 E C 0.815 177.445 176.600 0.049 0.000 0.995 76 E CA 0.131 56.556 56.400 0.041 0.000 0.915 76 E CB 0.475 30.207 29.700 0.053 0.000 0.951 76 E HN 0.423 nan 8.360 nan 0.000 0.449 77 R N 3.608 124.140 120.500 0.053 0.000 2.526 77 R HA 0.284 4.624 4.340 -0.000 0.000 0.346 77 R C 0.755 177.087 176.300 0.053 0.000 0.926 77 R CA 0.131 56.260 56.100 0.047 0.000 1.147 77 R CB -0.329 29.990 30.300 0.032 0.000 1.629 77 R HN 0.452 nan 8.270 nan 0.000 0.516 78 R N -0.871 119.675 120.500 0.076 0.000 2.164 78 R HA 0.275 4.615 4.340 -0.000 0.000 0.198 78 R C -0.352 176.012 176.300 0.106 0.000 1.028 78 R CA -0.000 56.146 56.100 0.077 0.000 1.083 78 R CB 0.168 30.513 30.300 0.074 0.000 1.026 78 R HN 0.029 nan 8.270 nan 0.000 0.514 79 Y N 1.872 122.177 120.300 0.008 0.000 2.496 79 Y HA -0.027 4.523 4.550 -0.000 0.000 0.334 79 Y C 0.735 176.641 175.900 0.010 0.000 1.080 79 Y CA 0.592 58.697 58.100 0.009 0.000 1.355 79 Y CB 0.750 39.216 38.460 0.009 0.000 1.193 79 Y HN -0.254 nan 8.280 nan 0.000 0.523 80 K N 4.454 124.659 120.400 -0.327 0.000 2.402 80 K HA 0.335 4.655 4.320 -0.000 0.000 0.204 80 K C -0.528 175.921 176.600 -0.252 0.000 1.056 80 K CA 0.048 56.214 56.287 -0.203 0.000 1.069 80 K CB 0.177 32.595 32.500 -0.136 0.000 0.888 80 K HN 0.618 nan 8.250 nan 0.000 0.546 81 L N 1.343 122.280 121.223 -0.476 0.000 2.466 81 L HA 0.190 4.530 4.340 -0.000 0.000 0.257 81 L C -0.059 176.739 176.870 -0.119 0.000 1.189 81 L CA -0.583 54.075 54.840 -0.303 0.000 0.813 81 L CB 0.285 42.104 42.059 -0.400 0.000 1.118 81 L HN 0.181 nan 8.230 nan 0.000 0.471 82 N N 1.061 119.728 118.700 -0.055 0.000 2.034 82 N HA -0.149 4.591 4.740 -0.000 0.000 0.293 82 N C 0.445 175.978 175.510 0.037 0.000 1.336 82 N CA 0.294 53.344 53.050 -0.001 0.000 0.819 82 N CB 0.250 38.744 38.487 0.012 0.000 1.071 82 N HN 0.566 nan 8.380 nan 0.000 0.495 83 E N 1.082 121.309 120.200 0.044 0.000 2.216 83 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 83 E C 0.141 176.786 176.600 0.076 0.000 0.988 83 E CA 0.491 56.933 56.400 0.071 0.000 0.834 83 E CB 0.300 30.037 29.700 0.061 0.000 0.772 83 E HN 0.655 nan 8.360 nan 0.000 0.479 84 A N 0.618 123.479 122.820 0.069 0.000 2.556 84 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 84 A C -0.938 176.686 177.584 0.067 0.000 1.091 84 A CA -0.921 51.162 52.037 0.076 0.000 0.704 84 A CB 1.120 20.177 19.000 0.095 0.000 1.300 84 A HN 0.089 nan 8.150 nan 0.000 0.406 85 M N 0.046 119.685 119.600 0.065 0.000 2.724 85 M HA 0.610 5.090 4.480 -0.000 0.000 0.310 85 M C -0.977 175.360 176.300 0.062 0.000 1.217 85 M CA -0.639 54.693 55.300 0.054 0.000 0.894 85 M CB 0.945 33.569 32.600 0.039 0.000 1.719 85 M HN 0.326 nan 8.290 nan 0.000 0.479 86 N N 1.066 119.798 118.700 0.054 0.000 2.462 86 N HA 0.267 5.007 4.740 -0.000 0.000 0.242 86 N C 0.623 176.148 175.510 0.025 0.000 1.010 86 N CA -0.212 52.877 53.050 0.066 0.000 0.939 86 N CB 1.546 40.081 38.487 0.078 0.000 1.127 86 N HN 0.653 nan 8.380 nan 0.000 0.509 87 V N 2.165 122.094 119.914 0.025 0.000 2.295 87 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 87 V C 0.055 176.031 176.094 -0.196 0.000 1.049 87 V CA 1.561 63.820 62.300 -0.069 0.000 1.024 87 V CB -0.478 31.336 31.823 -0.015 0.000 0.648 87 V HN 0.541 nan 8.190 nan 0.000 0.447 88 Y N -0.726 119.610 120.300 0.060 0.000 2.462 88 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 88 Y C -0.016 175.956 175.900 0.120 0.000 0.976 88 Y CA -0.973 57.202 58.100 0.126 0.000 1.044 88 Y CB 1.635 40.248 38.460 0.255 0.000 1.230 88 Y HN 0.013 nan 8.280 nan 0.000 0.455 89 N N 2.244 121.114 118.700 0.284 0.000 2.751 89 N HA 0.124 4.864 4.740 -0.000 0.000 0.234 89 N C -1.953 173.677 175.510 0.200 0.000 1.403 89 N CA -0.332 52.849 53.050 0.217 0.000 0.747 89 N CB 0.475 39.048 38.487 0.143 0.000 1.326 89 N HN 0.510 nan 8.380 nan 0.000 0.532 90 E N 0.606 120.963 120.200 0.263 0.000 2.179 90 E HA 0.304 4.654 4.350 -0.000 0.000 0.275 90 E C 0.047 176.734 176.600 0.145 0.000 0.945 90 E CA -0.649 55.873 56.400 0.202 0.000 0.792 90 E CB 1.330 31.172 29.700 0.238 0.000 1.125 90 E HN 0.670 nan 8.360 nan 0.000 0.397 91 N N 0.650 119.409 118.700 0.098 0.000 2.405 91 N HA 0.069 4.809 4.740 -0.000 0.000 0.269 91 N C 0.606 176.158 175.510 0.070 0.000 1.249 91 N CA -0.601 52.502 53.050 0.088 0.000 0.974 91 N CB 0.357 38.893 38.487 0.082 0.000 1.204 91 N HN 0.384 nan 8.380 nan 0.000 0.565 92 F N -0.487 119.435 119.950 -0.048 0.000 2.126 92 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 92 F C 2.415 178.183 175.800 -0.053 0.000 1.096 92 F CA 1.829 59.778 58.000 -0.085 0.000 1.255 92 F CB -0.125 38.813 39.000 -0.104 0.000 0.997 92 F HN 0.557 nan 8.300 nan 0.000 0.479 93 Q N 0.534 120.433 119.800 0.164 0.000 2.119 93 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 93 Q C 2.083 178.085 176.000 0.004 0.000 0.972 93 Q CA 1.863 57.722 55.803 0.093 0.000 0.847 93 Q CB -0.382 28.413 28.738 0.094 0.000 0.903 93 Q HN 0.578 nan 8.270 nan 0.000 0.433 94 Q N -0.660 119.144 119.800 0.007 0.000 2.119 94 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 94 Q C 2.117 178.111 176.000 -0.010 0.000 0.972 94 Q CA 1.236 57.044 55.803 0.010 0.000 0.847 94 Q CB -0.059 28.706 28.738 0.045 0.000 0.903 94 Q HN 0.360 nan 8.270 nan 0.000 0.433 95 L N 0.637 121.809 121.223 -0.084 0.000 2.042 95 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 95 L C 2.481 179.264 176.870 -0.146 0.000 1.076 95 L CA 1.305 56.064 54.840 -0.135 0.000 0.749 95 L CB -0.377 41.449 42.059 -0.390 0.000 0.893 95 L HN 0.160 nan 8.230 nan 0.000 0.432 96 K N 0.016 120.269 120.400 -0.245 0.000 2.057 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 96 K C 1.987 178.562 176.600 -0.042 0.000 1.049 96 K CA 1.162 57.352 56.287 -0.161 0.000 0.931 96 K CB -0.041 32.384 32.500 -0.126 0.000 0.714 96 K HN 0.019 nan 8.250 nan 0.000 0.440 97 V N 1.396 121.296 119.914 -0.022 0.000 2.287 97 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 97 V C 2.341 178.446 176.094 0.017 0.000 1.053 97 V CA 2.113 64.413 62.300 0.001 0.000 1.027 97 V CB -0.480 31.339 31.823 -0.007 0.000 0.646 97 V HN 0.366 nan 8.190 nan 0.000 0.447 98 R N -0.703 119.812 120.500 0.024 0.000 2.096 98 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 98 R C 2.192 178.509 176.300 0.028 0.000 1.127 98 R CA 1.343 57.464 56.100 0.035 0.000 0.968 98 R CB -0.511 29.846 30.300 0.095 0.000 0.861 98 R HN 0.409 nan 8.270 nan 0.000 0.440 99 V N 1.293 121.231 119.914 0.040 0.000 2.358 99 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 99 V C 2.176 178.277 176.094 0.011 0.000 1.047 99 V CA 1.642 63.945 62.300 0.006 0.000 1.035 99 V CB -0.333 31.531 31.823 0.068 0.000 0.658 99 V HN 0.258 nan 8.190 nan 0.000 0.452 100 E N -0.464 119.751 120.200 0.025 0.000 2.110 100 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 100 E C 2.139 178.746 176.600 0.012 0.000 0.988 100 E CA 1.339 57.751 56.400 0.021 0.000 0.804 100 E CB -0.540 29.173 29.700 0.022 0.000 0.745 100 E HN 0.737 nan 8.360 nan 0.000 0.458 101 H N 0.823 119.850 119.070 -0.072 0.000 2.353 101 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 101 H C 1.799 177.061 175.328 -0.110 0.000 1.090 101 H CA 1.341 57.332 56.048 -0.096 0.000 1.327 101 H CB 0.507 30.209 29.762 -0.100 0.000 1.383 101 H HN 0.060 nan 8.280 nan 0.000 0.508 102 Q N 0.298 120.006 119.800 -0.153 0.000 2.124 102 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 102 Q C 2.386 178.327 176.000 -0.099 0.000 0.977 102 Q CA 0.728 56.423 55.803 -0.180 0.000 0.850 102 Q CB -0.142 28.456 28.738 -0.232 0.000 0.901 102 Q HN 0.385 nan 8.270 nan 0.000 0.429 103 L N 0.940 122.134 121.223 -0.048 0.000 2.558 103 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 103 L C 0.768 177.593 176.870 -0.074 0.000 1.128 103 L CA 0.312 55.143 54.840 -0.015 0.000 0.868 103 L CB -0.163 41.916 42.059 0.033 0.000 1.006 103 L HN 0.057 nan 8.230 nan 0.000 0.454 104 D N 1.200 121.517 120.400 -0.137 0.000 2.425 104 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 104 D C -1.469 174.699 176.300 -0.220 0.000 1.147 104 D CA -1.077 52.822 54.000 -0.169 0.000 0.879 104 D CB 1.662 42.337 40.800 -0.208 0.000 1.179 104 D HN 0.054 nan 8.370 nan 0.000 0.456 105 P HA -0.071 nan 4.420 nan 0.000 0.234 105 P C 0.432 177.508 177.300 -0.373 0.000 1.167 105 P CA 0.783 63.768 63.100 -0.191 0.000 0.763 105 P CB 0.333 31.972 31.700 -0.101 0.000 0.835 106 Q N -0.683 118.769 119.800 -0.579 0.000 2.220 106 Q HA 0.090 4.429 4.340 -0.000 0.000 0.205 106 Q C 0.451 175.562 176.000 -1.482 0.000 0.865 106 Q CA -0.314 54.706 55.803 -1.305 0.000 0.960 106 Q CB -0.118 28.098 28.738 -0.870 0.000 1.097 106 Q HN 0.078 nan 8.270 nan 0.000 0.493 107 N N 0.403 118.616 118.700 -0.812 0.000 2.434 107 N HA -0.053 4.687 4.740 -0.000 0.000 0.273 107 N C -0.151 175.101 175.510 -0.431 0.000 1.210 107 N CA 0.122 52.801 53.050 -0.618 0.000 0.992 107 N CB 0.059 38.256 38.487 -0.483 0.000 1.355 107 N HN 0.294 nan 8.380 nan 0.000 0.495 108 W N 2.049 123.319 121.300 -0.050 0.000 2.374 108 W HA 0.059 4.718 4.660 -0.000 0.000 0.288 108 W C 2.214 178.714 176.519 -0.033 0.000 1.218 108 W CA 0.266 57.592 57.345 -0.032 0.000 1.245 108 W CB -0.185 29.263 29.460 -0.020 0.000 1.126 108 W HN 0.520 nan 8.180 nan 0.000 0.545 109 G N 0.388 109.261 108.800 0.122 0.000 2.559 109 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 109 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 109 G C 1.197 176.112 174.900 0.025 0.000 1.126 109 G CA 0.634 45.773 45.100 0.065 0.000 0.778 109 G HN 0.120 nan 8.290 nan 0.000 0.543 110 N N 0.009 118.709 118.700 0.001 0.000 2.314 110 N HA 0.107 4.847 4.740 -0.000 0.000 0.200 110 N C -0.129 175.395 175.510 0.024 0.000 1.135 110 N CA 0.115 53.168 53.050 0.004 0.000 0.835 110 N CB 0.662 39.136 38.487 -0.023 0.000 0.989 110 N HN 0.144 nan 8.380 nan 0.000 0.478 111 S N 1.377 117.107 115.700 0.049 0.000 2.605 111 S HA 0.456 4.926 4.470 -0.000 0.000 0.308 111 S C -2.636 171.993 174.600 0.050 0.000 1.113 111 S CA -1.303 56.931 58.200 0.056 0.000 1.049 111 S CB 1.133 64.386 63.200 0.089 0.000 1.001 111 S HN -0.025 nan 8.310 nan 0.000 0.480 112 P HA 0.192 nan 4.420 nan 0.000 0.272 112 P C -0.693 176.616 177.300 0.016 0.000 1.230 112 P CA -0.558 62.554 63.100 0.021 0.000 0.788 112 P CB 0.466 32.172 31.700 0.011 0.000 0.949 113 K N 1.313 121.725 120.400 0.020 0.000 2.489 113 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 113 K C -0.045 176.562 176.600 0.011 0.000 1.000 113 K CA -0.428 55.876 56.287 0.027 0.000 1.012 113 K CB 0.007 32.527 32.500 0.033 0.000 0.903 113 K HN 0.200 nan 8.250 nan 0.000 0.485 114 L N 3.720 124.952 121.223 0.017 0.000 2.473 114 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 114 L C 0.527 177.360 176.870 -0.061 0.000 1.215 114 L CA 0.613 55.410 54.840 -0.073 0.000 0.823 114 L CB 0.405 42.389 42.059 -0.124 0.000 1.099 114 L HN 0.594 nan 8.230 nan 0.000 0.483 115 R N 1.795 122.185 120.500 -0.184 0.000 2.439 115 R HA 0.475 4.815 4.340 -0.000 0.000 0.310 115 R C -1.395 174.780 176.300 -0.209 0.000 0.955 115 R CA -0.418 55.632 56.100 -0.084 0.000 0.853 115 R CB 1.107 31.400 30.300 -0.012 0.000 1.171 115 R HN 0.284 nan 8.270 nan 0.000 0.449 116 F N 0.399 120.378 119.950 0.048 0.000 2.495 116 F HA 0.470 4.997 4.527 -0.000 0.000 0.327 116 F C 0.348 176.170 175.800 0.037 0.000 1.103 116 F CA -0.383 57.650 58.000 0.056 0.000 0.949 116 F CB 2.426 41.429 39.000 0.006 0.000 1.142 116 F HN 0.196 nan 8.300 nan 0.000 0.457 117 T N 3.190 117.892 114.554 0.246 0.000 2.937 117 T HA 0.521 4.870 4.350 -0.000 0.000 0.297 117 T C -0.515 174.119 174.700 -0.111 0.000 0.991 117 T CA -0.885 61.210 62.100 -0.008 0.000 0.990 117 T CB 1.377 70.224 68.868 -0.035 0.000 0.991 117 T HN 0.432 nan 8.240 nan 0.000 0.440 118 R N 1.654 121.956 120.500 -0.330 0.000 2.589 118 R HA 0.670 5.010 4.340 -0.000 0.000 0.293 118 R C -1.305 174.675 176.300 -0.533 0.000 0.963 118 R CA -0.748 55.212 56.100 -0.234 0.000 0.905 118 R CB 1.386 31.647 30.300 -0.064 0.000 1.144 118 R HN 0.481 nan 8.270 nan 0.000 0.459 119 F N 3.508 123.490 119.950 0.054 0.000 2.496 119 F HA 0.424 4.951 4.527 -0.000 0.000 0.341 119 F C -0.248 175.583 175.800 0.051 0.000 1.134 119 F CA -0.901 57.123 58.000 0.040 0.000 0.968 119 F CB 1.198 40.217 39.000 0.031 0.000 1.205 119 F HN 0.103 nan 8.300 nan 0.000 0.436 120 I N 3.144 123.810 120.570 0.160 0.000 2.354 120 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 120 I C 0.241 176.423 176.117 0.109 0.000 0.989 120 I CA -0.367 61.007 61.300 0.123 0.000 1.188 120 I CB 1.352 39.403 38.000 0.085 0.000 1.342 120 I HN 0.680 nan 8.210 nan 0.000 0.457 121 T N 1.566 116.180 114.554 0.101 0.000 2.838 121 T HA 0.485 4.835 4.350 -0.000 0.000 0.292 121 T C -0.033 174.698 174.700 0.051 0.000 1.113 121 T CA -0.686 61.459 62.100 0.075 0.000 1.008 121 T CB 1.475 70.394 68.868 0.084 0.000 1.259 121 T HN 0.448 nan 8.240 nan 0.000 0.520 122 N N -0.787 117.932 118.700 0.032 0.000 2.740 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 122 N C -0.339 175.160 175.510 -0.019 0.000 1.062 122 N CA 0.722 53.777 53.050 0.008 0.000 0.704 122 N CB -1.849 36.649 38.487 0.018 0.000 0.968 122 N HN 0.677 nan 8.380 nan 0.000 0.547 123 V N 0.467 120.372 119.914 -0.015 0.000 2.521 123 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 123 V C 0.751 176.797 176.094 -0.080 0.000 1.034 123 V CA 0.398 62.675 62.300 -0.037 0.000 1.045 123 V CB 1.081 32.891 31.823 -0.022 0.000 0.974 123 V HN 0.210 nan 8.190 nan 0.000 0.480 124 Q N 2.943 122.640 119.800 -0.172 0.000 2.394 124 Q HA 0.832 5.171 4.340 -0.000 0.000 0.273 124 Q C -0.778 175.149 176.000 -0.122 0.000 1.089 124 Q CA -0.760 54.884 55.803 -0.264 0.000 0.812 124 Q CB 2.748 31.028 28.738 -0.763 0.000 1.353 124 Q HN 0.844 nan 8.270 nan 0.000 0.438 125 A N 0.911 123.797 122.820 0.109 0.000 2.455 125 A HA 0.916 5.235 4.320 -0.000 0.000 0.300 125 A C -1.639 176.154 177.584 0.348 0.000 1.040 125 A CA -0.413 51.778 52.037 0.256 0.000 0.697 125 A CB 1.780 20.822 19.000 0.070 0.000 1.265 125 A HN 0.697 nan 8.150 nan 0.000 0.407 126 A N 2.684 125.715 122.820 0.352 0.000 2.517 126 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 126 A C -0.596 177.087 177.584 0.165 0.000 1.050 126 A CA -0.590 51.552 52.037 0.175 0.000 0.694 126 A CB 0.905 19.916 19.000 0.018 0.000 1.277 126 A HN 0.769 nan 8.150 nan 0.000 0.400 127 M N 1.575 121.239 119.600 0.106 0.000 2.248 127 M HA 0.124 4.604 4.480 -0.000 0.000 0.337 127 M C 0.217 176.613 176.300 0.160 0.000 1.121 127 M CA -0.055 55.314 55.300 0.115 0.000 1.155 127 M CB -0.138 32.497 32.600 0.059 0.000 1.514 127 M HN 0.897 nan 8.290 nan 0.000 0.452 128 D N 0.899 121.431 120.400 0.220 0.000 2.443 128 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 128 D C 1.016 177.368 176.300 0.087 0.000 1.136 128 D CA -0.041 54.094 54.000 0.224 0.000 0.879 128 D CB 1.082 42.008 40.800 0.211 0.000 1.195 128 D HN 0.344 nan 8.370 nan 0.000 0.443 129 V N 3.479 123.421 119.914 0.046 0.000 2.343 129 V HA -0.191 3.928 4.120 -0.000 0.000 0.247 129 V C 1.612 177.718 176.094 0.021 0.000 1.051 129 V CA 1.664 63.974 62.300 0.016 0.000 1.036 129 V CB -0.440 31.378 31.823 -0.009 0.000 0.654 129 V HN 0.612 nan 8.190 nan 0.000 0.451 130 N N -0.892 117.825 118.700 0.029 0.000 2.432 130 N HA 0.010 4.750 4.740 -0.000 0.000 0.174 130 N C 0.587 176.110 175.510 0.021 0.000 1.037 130 N CA 0.455 53.517 53.050 0.021 0.000 0.892 130 N CB 0.106 38.604 38.487 0.018 0.000 1.049 130 N HN 0.375 nan 8.380 nan 0.000 0.442 131 D N 0.865 121.284 120.400 0.031 0.000 2.485 131 D HA 0.196 4.836 4.640 -0.000 0.000 0.229 131 D C 0.306 176.620 176.300 0.022 0.000 1.101 131 D CA -0.325 53.687 54.000 0.020 0.000 0.906 131 D CB 0.764 41.572 40.800 0.013 0.000 1.019 131 D HN -0.280 nan 8.370 nan 0.000 0.516 132 K N 1.104 121.514 120.400 0.017 0.000 2.442 132 K HA -0.076 4.243 4.320 -0.000 0.000 0.199 132 K C 0.978 177.587 176.600 0.015 0.000 1.044 132 K CA 0.900 57.198 56.287 0.018 0.000 0.941 132 K CB 0.177 32.685 32.500 0.012 0.000 0.759 132 K HN 0.493 nan 8.250 nan 0.000 0.472 133 E N -0.432 119.774 120.200 0.010 0.000 2.481 133 E HA 0.038 4.388 4.350 -0.000 0.000 0.198 133 E C -0.646 175.958 176.600 0.005 0.000 1.027 133 E CA -0.219 56.186 56.400 0.007 0.000 0.900 133 E CB 0.353 30.054 29.700 0.001 0.000 0.993 133 E HN -0.004 nan 8.360 nan 0.000 0.482 134 L N 1.970 123.192 121.223 -0.002 0.000 2.272 134 L HA 0.328 4.667 4.340 -0.000 0.000 0.289 134 L C -1.068 175.778 176.870 -0.039 0.000 1.032 134 L CA -0.872 53.944 54.840 -0.040 0.000 0.810 134 L CB 1.100 43.110 42.059 -0.082 0.000 1.205 134 L HN -0.061 nan 8.230 nan 0.000 0.422 135 L N 5.567 126.785 121.223 -0.007 0.000 2.272 135 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 135 L C -0.550 176.346 176.870 0.043 0.000 1.032 135 L CA -0.013 54.858 54.840 0.052 0.000 0.810 135 L CB 0.573 42.684 42.059 0.085 0.000 1.205 135 L HN 0.530 nan 8.230 nan 0.000 0.422 136 H N 6.723 125.889 119.070 0.159 0.000 2.690 136 H HA 0.410 4.965 4.556 -0.000 0.000 0.314 136 H C -0.624 174.897 175.328 0.323 0.000 1.069 136 H CA 0.006 56.187 56.048 0.223 0.000 1.436 136 H CB 1.182 31.011 29.762 0.111 0.000 1.462 136 H HN 0.536 nan 8.280 nan 0.000 0.511 137 I N 3.296 124.133 120.570 0.444 0.000 2.466 137 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 137 I C 0.115 176.422 176.117 0.316 0.000 1.026 137 I CA -0.577 60.912 61.300 0.316 0.000 1.078 137 I CB 2.414 40.489 38.000 0.125 0.000 1.249 137 I HN 0.319 nan 8.210 nan 0.000 0.429 138 R N 4.313 124.905 120.500 0.153 0.000 2.589 138 R HA 0.782 5.122 4.340 -0.000 0.000 0.293 138 R C -0.981 175.334 176.300 0.024 0.000 0.963 138 R CA -0.241 55.913 56.100 0.090 0.000 0.905 138 R CB 1.871 32.141 30.300 -0.049 0.000 1.144 138 R HN 0.857 nan 8.270 nan 0.000 0.459 139 S N 2.256 118.004 115.700 0.080 0.000 2.565 139 S HA 0.479 4.949 4.470 -0.000 0.000 0.269 139 S C -1.541 173.114 174.600 0.093 0.000 1.153 139 S CA -1.211 57.029 58.200 0.068 0.000 0.835 139 S CB 1.622 64.873 63.200 0.086 0.000 1.122 139 S HN 0.610 nan 8.310 nan 0.000 0.462 140 N N 0.073 118.826 118.700 0.089 0.000 2.370 140 N HA 0.712 5.452 4.740 -0.000 0.000 0.303 140 N C -1.430 174.159 175.510 0.132 0.000 1.103 140 N CA -0.599 52.516 53.050 0.109 0.000 0.848 140 N CB 1.870 40.417 38.487 0.099 0.000 1.235 140 N HN 0.659 nan 8.380 nan 0.000 0.496 141 V N 2.214 122.220 119.914 0.152 0.000 2.656 141 V HA 0.568 4.687 4.120 -0.000 0.000 0.307 141 V C -0.961 175.241 176.094 0.180 0.000 1.051 141 V CA -0.730 61.673 62.300 0.172 0.000 0.893 141 V CB 1.371 33.293 31.823 0.164 0.000 0.999 141 V HN 0.536 nan 8.190 nan 0.000 0.426 142 I N 6.967 127.657 120.570 0.199 0.000 2.377 142 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 142 I C -0.634 175.652 176.117 0.281 0.000 0.987 142 I CA -0.514 60.852 61.300 0.109 0.000 1.185 142 I CB 1.733 39.747 38.000 0.022 0.000 1.341 142 I HN 0.471 nan 8.210 nan 0.000 0.455 143 L N 6.687 128.050 121.223 0.233 0.000 2.372 143 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 143 L C -0.836 176.280 176.870 0.411 0.000 0.988 143 L CA -0.489 54.551 54.840 0.333 0.000 0.833 143 L CB 1.183 43.401 42.059 0.266 0.000 1.236 143 L HN 0.616 nan 8.230 nan 0.000 0.410 144 H N 6.103 125.356 119.070 0.305 0.000 2.519 144 H HA 0.380 4.936 4.556 -0.000 0.000 0.316 144 H C -1.357 174.061 175.328 0.149 0.000 1.065 144 H CA -0.630 55.554 56.048 0.227 0.000 1.264 144 H CB 1.292 31.210 29.762 0.260 0.000 1.413 144 H HN 0.662 nan 8.280 nan 0.000 0.465 145 R N 3.913 124.292 120.500 -0.202 0.000 2.437 145 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 145 R C -1.702 174.325 176.300 -0.455 0.000 0.955 145 R CA -0.719 55.161 56.100 -0.366 0.000 0.851 145 R CB 1.043 31.214 30.300 -0.215 0.000 1.161 145 R HN 0.643 nan 8.270 nan 0.000 0.446 146 A N 5.024 127.612 122.820 -0.387 0.000 2.371 146 A HA 0.720 5.040 4.320 -0.000 0.000 0.311 146 A C -1.078 176.394 177.584 -0.188 0.000 1.068 146 A CA -0.894 50.996 52.037 -0.245 0.000 0.744 146 A CB 1.139 20.086 19.000 -0.089 0.000 1.239 146 A HN 0.946 nan 8.150 nan 0.000 0.435 147 R N 1.355 121.770 120.500 -0.141 0.000 2.663 147 R HA 0.701 5.041 4.340 -0.000 0.000 0.267 147 R C -0.598 175.655 176.300 -0.078 0.000 1.038 147 R CA -0.898 55.137 56.100 -0.110 0.000 0.886 147 R CB 0.861 31.083 30.300 -0.130 0.000 1.249 147 R HN 0.688 nan 8.270 nan 0.000 0.463 148 R N 0.685 121.153 120.500 -0.053 0.000 3.531 148 R HA -0.240 4.100 4.340 -0.000 0.000 0.280 148 R C 0.765 177.046 176.300 -0.030 0.000 1.130 148 R CA 1.022 57.098 56.100 -0.040 0.000 0.757 148 R CB -1.901 28.369 30.300 -0.049 0.000 1.218 148 R HN 1.305 nan 8.270 nan 0.000 0.454 149 G N 0.511 109.297 108.800 -0.023 0.000 3.329 149 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.220 149 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.220 149 G C 0.333 175.228 174.900 -0.008 0.000 1.358 149 G CA 0.649 45.742 45.100 -0.011 0.000 0.856 149 G HN 0.627 nan 8.290 nan 0.000 0.551 150 N N 0.508 119.199 118.700 -0.014 0.000 2.240 150 N HA 0.227 4.967 4.740 -0.000 0.000 0.240 150 N C 0.174 175.677 175.510 -0.013 0.000 1.277 150 N CA 0.608 53.654 53.050 -0.006 0.000 0.873 150 N CB 0.216 38.704 38.487 0.002 0.000 1.222 150 N HN 0.710 nan 8.380 nan 0.000 0.507 151 Q N 1.075 120.850 119.800 -0.041 0.000 2.296 151 Q HA 0.501 4.841 4.340 -0.000 0.000 0.257 151 Q C -1.372 174.581 176.000 -0.079 0.000 0.942 151 Q CA -0.449 55.318 55.803 -0.060 0.000 0.939 151 Q CB 1.066 29.722 28.738 -0.136 0.000 1.198 151 Q HN 0.056 nan 8.270 nan 0.000 0.429 152 V N 4.474 124.353 119.914 -0.058 0.000 2.569 152 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 152 V C -1.077 174.951 176.094 -0.109 0.000 1.044 152 V CA -0.885 61.337 62.300 -0.130 0.000 0.874 152 V CB 2.087 33.871 31.823 -0.065 0.000 1.002 152 V HN 0.800 nan 8.190 nan 0.000 0.424 153 D N 3.224 123.520 120.400 -0.174 0.000 2.649 153 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 153 D C -0.964 175.197 176.300 -0.231 0.000 1.112 153 D CA -0.191 53.696 54.000 -0.189 0.000 0.850 153 D CB 2.845 43.580 40.800 -0.108 0.000 1.399 153 D HN 0.285 nan 8.370 nan 0.000 0.503 154 V N 2.600 122.342 119.914 -0.287 0.000 2.487 154 V HA 0.481 4.600 4.120 -0.000 0.000 0.298 154 V C -0.634 175.261 176.094 -0.332 0.000 1.028 154 V CA -0.774 61.417 62.300 -0.180 0.000 0.860 154 V CB 1.075 32.854 31.823 -0.073 0.000 0.991 154 V HN 0.321 nan 8.190 nan 0.000 0.427 155 F N 3.667 123.567 119.950 -0.083 0.000 2.480 155 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 155 F C -0.520 175.204 175.800 -0.127 0.000 1.091 155 F CA -0.800 57.265 58.000 0.110 0.000 0.972 155 F CB 1.656 40.779 39.000 0.205 0.000 1.150 155 F HN 0.346 nan 8.300 nan 0.000 0.467 156 Y N 1.220 121.740 120.300 0.367 0.000 2.373 156 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 156 Y C -0.201 175.719 175.900 0.033 0.000 0.979 156 Y CA -1.078 57.115 58.100 0.155 0.000 1.080 156 Y CB 1.985 40.470 38.460 0.040 0.000 1.190 156 Y HN 0.786 nan 8.280 nan 0.000 0.446 157 A N 1.533 124.470 122.820 0.195 0.000 2.608 157 A HA 0.898 5.218 4.320 -0.000 0.000 0.292 157 A C -1.732 175.911 177.584 0.098 0.000 1.066 157 A CA -0.522 51.568 52.037 0.088 0.000 0.676 157 A CB 0.811 19.922 19.000 0.185 0.000 1.277 157 A HN 0.948 nan 8.150 nan 0.000 0.413 158 A N 1.023 123.880 122.820 0.061 0.000 2.305 158 A HA 0.777 5.097 4.320 -0.000 0.000 0.322 158 A C -0.094 177.540 177.584 0.084 0.000 1.187 158 A CA -0.581 51.505 52.037 0.081 0.000 0.825 158 A CB 0.557 19.605 19.000 0.080 0.000 1.164 158 A HN 0.738 nan 8.150 nan 0.000 0.498 159 R N 2.171 122.740 120.500 0.116 0.000 2.393 159 R HA 0.404 4.744 4.340 -0.000 0.000 0.315 159 R C -1.165 175.256 176.300 0.201 0.000 0.952 159 R CA -0.378 55.801 56.100 0.131 0.000 0.842 159 R CB 2.008 32.393 30.300 0.142 0.000 1.163 159 R HN 0.751 nan 8.270 nan 0.000 0.450 160 E N 2.712 123.066 120.200 0.256 0.000 2.055 160 E HA 0.153 4.503 4.350 -0.000 0.000 0.274 160 E C -0.937 175.852 176.600 0.315 0.000 0.949 160 E CA -0.476 56.128 56.400 0.339 0.000 0.775 160 E CB 1.107 31.075 29.700 0.447 0.000 1.097 160 E HN 0.339 nan 8.360 nan 0.000 0.404 161 D N 2.507 123.106 120.400 0.333 0.000 2.269 161 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 161 D C -0.442 176.038 176.300 0.299 0.000 0.992 161 D CA -0.572 53.612 54.000 0.306 0.000 0.894 161 D CB 1.539 42.647 40.800 0.513 0.000 1.248 161 D HN 0.120 nan 8.370 nan 0.000 0.468 162 K N 0.814 121.294 120.400 0.133 0.000 2.345 162 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 162 K C -1.081 175.523 176.600 0.007 0.000 0.934 162 K CA -0.778 55.538 56.287 0.048 0.000 0.801 162 K CB 1.986 34.429 32.500 -0.095 0.000 1.137 162 K HN 0.287 nan 8.250 nan 0.000 0.424 163 W N 1.860 123.123 121.300 -0.061 0.000 2.844 163 W HA 0.499 5.159 4.660 -0.000 0.000 0.340 163 W C -0.347 176.133 176.519 -0.064 0.000 1.093 163 W CA -0.541 56.776 57.345 -0.046 0.000 1.212 163 W CB 1.836 31.283 29.460 -0.022 0.000 1.422 163 W HN 0.359 nan 8.180 nan 0.000 0.515 164 K N 1.874 122.359 120.400 0.143 0.000 2.502 164 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 164 K C -0.437 176.193 176.600 0.049 0.000 0.938 164 K CA -0.914 55.409 56.287 0.061 0.000 0.819 164 K CB 1.536 34.034 32.500 -0.003 0.000 1.333 164 K HN 0.479 nan 8.250 nan 0.000 0.434 165 R N 1.503 122.021 120.500 0.030 0.000 2.449 165 R HA 0.156 4.496 4.340 -0.000 0.000 0.296 165 R C 0.268 176.560 176.300 -0.014 0.000 1.047 165 R CA 0.345 56.452 56.100 0.012 0.000 1.018 165 R CB 0.994 31.297 30.300 0.006 0.000 0.962 165 R HN 0.815 nan 8.270 nan 0.000 0.428 166 G N 1.821 110.605 108.800 -0.027 0.000 3.175 166 G HA2 0.138 4.097 3.960 -0.000 0.000 0.153 166 G HA3 0.138 4.097 3.960 -0.000 0.000 0.153 166 G C -0.828 174.045 174.900 -0.045 0.000 1.216 166 G CA -0.453 44.617 45.100 -0.050 0.000 0.943 166 G HN 0.426 nan 8.290 nan 0.000 0.611 167 E N -0.146 120.020 120.200 -0.057 0.000 2.414 167 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 167 E C 1.096 177.681 176.600 -0.026 0.000 1.000 167 E CA 1.478 57.851 56.400 -0.044 0.000 0.914 167 E CB 0.622 30.290 29.700 -0.054 0.000 0.948 167 E HN 1.168 nan 8.360 nan 0.000 0.444 168 G N 2.619 111.409 108.800 -0.017 0.000 2.166 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 168 G C 0.973 175.872 174.900 -0.002 0.000 0.986 168 G CA 0.541 45.639 45.100 -0.004 0.000 0.683 168 G HN 1.404 nan 8.290 nan 0.000 0.527 169 G N -2.452 106.343 108.800 -0.009 0.000 2.155 169 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.257 169 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.257 169 G C 0.487 175.384 174.900 -0.005 0.000 0.983 169 G CA 0.675 45.772 45.100 -0.006 0.000 0.676 169 G HN 1.677 nan 8.290 nan 0.000 0.528 170 V N 1.991 121.897 119.914 -0.014 0.000 2.508 170 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 170 V C 1.344 177.424 176.094 -0.023 0.000 1.041 170 V CA -0.371 61.908 62.300 -0.034 0.000 1.016 170 V CB 0.882 32.657 31.823 -0.079 0.000 0.984 170 V HN 0.390 nan 8.190 nan 0.000 0.478 171 R N 4.852 125.360 120.500 0.013 0.000 2.449 171 R HA 0.344 4.684 4.340 -0.000 0.000 0.296 171 R C -0.347 176.096 176.300 0.238 0.000 1.047 171 R CA -0.019 56.152 56.100 0.119 0.000 1.018 171 R CB 0.504 30.880 30.300 0.127 0.000 0.962 171 R HN 0.630 nan 8.270 nan 0.000 0.428 172 K N 2.021 122.539 120.400 0.196 0.000 2.435 172 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 172 K C -0.843 175.551 176.600 -0.343 0.000 0.954 172 K CA -1.220 55.061 56.287 -0.011 0.000 0.820 172 K CB 1.967 34.387 32.500 -0.134 0.000 1.292 172 K HN 0.171 nan 8.250 nan 0.000 0.436 173 L N 3.102 123.725 121.223 -1.000 0.000 2.477 173 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 173 L C 0.604 177.134 176.870 -0.568 0.000 1.157 173 L CA 0.453 54.528 54.840 -1.275 0.000 0.889 173 L CB 0.886 42.193 42.059 -1.253 0.000 1.158 173 L HN 0.624 nan 8.230 nan 0.000 0.473 174 V N 1.480 121.148 119.914 -0.410 0.000 3.621 174 V HA 0.345 4.464 4.120 -0.000 0.000 0.263 174 V C 0.361 176.375 176.094 -0.134 0.000 1.272 174 V CA 0.217 62.394 62.300 -0.205 0.000 1.080 174 V CB -0.352 31.391 31.823 -0.133 0.000 0.816 174 V HN 0.861 nan 8.190 nan 0.000 0.451 175 Q N 0.760 120.472 119.800 -0.147 0.000 2.320 175 Q HA 0.543 4.882 4.340 -0.000 0.000 0.272 175 Q C -1.230 174.748 176.000 -0.036 0.000 1.023 175 Q CA -0.624 55.151 55.803 -0.046 0.000 0.855 175 Q CB 2.658 31.400 28.738 0.006 0.000 1.367 175 Q HN 0.547 nan 8.270 nan 0.000 0.406 176 R N 3.477 123.972 120.500 -0.008 0.000 2.561 176 R HA 0.570 4.909 4.340 -0.000 0.000 0.297 176 R C -2.064 174.257 176.300 0.035 0.000 0.969 176 R CA -0.393 55.701 56.100 -0.010 0.000 0.879 176 R CB 1.202 31.424 30.300 -0.131 0.000 1.178 176 R HN 0.551 nan 8.270 nan 0.000 0.445 177 F N 5.171 125.102 119.950 -0.031 0.000 2.518 177 F HA 0.542 5.069 4.527 -0.000 0.000 0.323 177 F C -1.628 174.184 175.800 0.019 0.000 1.129 177 F CA -0.639 57.355 58.000 -0.010 0.000 0.920 177 F CB 1.684 40.711 39.000 0.045 0.000 1.160 177 F HN 0.181 nan 8.300 nan 0.000 0.440 178 V N 5.159 124.635 119.914 -0.730 0.000 2.531 178 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 178 V C -1.154 174.486 176.094 -0.757 0.000 1.034 178 V CA -0.772 61.199 62.300 -0.549 0.000 0.865 178 V CB 1.750 33.462 31.823 -0.184 0.000 0.995 178 V HN 0.660 nan 8.190 nan 0.000 0.424 179 D N 3.341 123.407 120.400 -0.556 0.000 2.443 179 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 179 D C -0.675 175.587 176.300 -0.063 0.000 1.097 179 D CA -0.375 53.463 54.000 -0.270 0.000 0.865 179 D CB 0.573 41.310 40.800 -0.104 0.000 1.034 179 D HN 0.453 nan 8.370 nan 0.000 0.511 180 Y N 5.261 125.523 120.300 -0.063 0.000 2.544 180 Y HA 0.159 4.709 4.550 -0.000 0.000 0.330 180 Y C -1.193 174.733 175.900 0.043 0.000 1.136 180 Y CA -1.376 56.736 58.100 0.020 0.000 1.417 180 Y CB 1.146 39.645 38.460 0.064 0.000 1.229 180 Y HN 0.365 nan 8.280 nan 0.000 0.532 181 P HA -0.073 nan 4.420 nan 0.000 0.225 181 P C -0.751 176.474 177.300 -0.125 0.000 1.156 181 P CA 0.963 63.913 63.100 -0.249 0.000 0.787 181 P CB 0.379 31.921 31.700 -0.264 0.000 0.802 182 E N 0.203 120.354 120.200 -0.082 0.000 2.146 182 E HA 0.160 4.510 4.350 -0.000 0.000 0.282 182 E C 0.937 177.656 176.600 0.199 0.000 0.989 182 E CA -0.435 56.029 56.400 0.106 0.000 0.799 182 E CB 1.340 31.161 29.700 0.202 0.000 1.088 182 E HN -0.178 nan 8.360 nan 0.000 0.397 183 R N 3.641 124.208 120.500 0.111 0.000 2.066 183 R HA 0.016 4.355 4.340 -0.000 0.000 0.232 183 R C 0.372 176.730 176.300 0.097 0.000 1.131 183 R CA 1.325 57.487 56.100 0.103 0.000 0.955 183 R CB 0.109 30.445 30.300 0.061 0.000 0.851 183 R HN 0.516 nan 8.270 nan 0.000 0.432 184 I N 2.616 123.231 120.570 0.075 0.000 2.312 184 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 184 I C -0.384 175.772 176.117 0.064 0.000 1.008 184 I CA -0.713 60.618 61.300 0.053 0.000 1.226 184 I CB 1.448 39.463 38.000 0.025 0.000 1.371 184 I HN 0.025 nan 8.210 nan 0.000 0.468 185 L N 6.828 128.087 121.223 0.060 0.000 2.416 185 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 185 L C 0.733 177.600 176.870 -0.006 0.000 1.161 185 L CA -0.143 54.730 54.840 0.055 0.000 0.845 185 L CB 0.252 42.335 42.059 0.041 0.000 1.119 185 L HN 0.626 nan 8.230 nan 0.000 0.464 186 Q N 1.925 121.707 119.800 -0.031 0.000 2.182 186 Q HA 0.127 4.467 4.340 -0.000 0.000 0.270 186 Q C 0.640 176.544 176.000 -0.161 0.000 0.861 186 Q CA 0.035 55.781 55.803 -0.095 0.000 1.098 186 Q CB 0.718 29.415 28.738 -0.069 0.000 1.188 186 Q HN 0.817 nan 8.270 nan 0.000 0.464 187 T N -3.875 110.595 114.554 -0.141 0.000 3.252 187 T HA 0.185 4.535 4.350 -0.000 0.000 0.286 187 T C 0.642 175.419 174.700 0.127 0.000 1.013 187 T CA -0.274 61.757 62.100 -0.115 0.000 0.914 187 T CB -0.027 68.619 68.868 -0.370 0.000 1.131 187 T HN 0.347 nan 8.240 nan 0.000 0.529 188 H N 1.031 120.100 119.070 -0.001 0.000 4.912 188 H HA -0.246 4.310 4.556 -0.000 0.000 0.078 188 H C 0.325 175.675 175.328 0.037 0.000 0.572 188 H CA 2.303 58.362 56.048 0.018 0.000 1.083 188 H CB -1.597 28.175 29.762 0.018 0.000 0.482 188 H HN 0.749 nan 8.280 nan 0.000 0.736 189 N N -0.217 118.605 118.700 0.204 0.000 3.339 189 N HA 0.334 5.074 4.740 -0.000 0.000 0.275 189 N C -0.938 174.693 175.510 0.202 0.000 1.514 189 N CA -0.545 52.587 53.050 0.136 0.000 0.879 189 N CB 0.709 39.252 38.487 0.093 0.000 1.557 189 N HN 0.119 nan 8.380 nan 0.000 0.524 190 L N 0.078 121.351 121.223 0.083 0.000 3.154 190 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 190 L C -0.016 176.827 176.870 -0.044 0.000 1.300 190 L CA -0.312 54.548 54.840 0.034 0.000 1.028 190 L CB -0.003 42.029 42.059 -0.046 0.000 1.412 190 L HN 0.563 nan 8.230 nan 0.000 0.564 191 M N 1.958 121.535 119.600 -0.038 0.000 3.663 191 M HA 0.172 4.652 4.480 -0.000 0.000 0.198 191 M C -0.266 175.939 176.300 -0.158 0.000 1.365 191 M CA 0.144 55.396 55.300 -0.080 0.000 1.595 191 M CB -0.681 31.893 32.600 -0.043 0.000 1.120 191 M HN 0.090 nan 8.290 nan 0.000 0.522 192 V N -2.422 117.342 119.914 -0.250 0.000 2.925 192 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 192 V C -0.866 174.990 176.094 -0.396 0.000 1.104 192 V CA -1.071 61.022 62.300 -0.344 0.000 0.954 192 V CB 2.100 33.689 31.823 -0.391 0.000 1.022 192 V HN 0.154 nan 8.190 nan 0.000 0.427 193 F N 3.951 123.703 119.950 -0.331 0.000 2.404 193 F HA 0.595 5.122 4.527 -0.000 0.000 0.359 193 F C 0.540 176.224 175.800 -0.194 0.000 1.134 193 F CA -0.638 57.146 58.000 -0.360 0.000 1.160 193 F CB 0.361 38.967 39.000 -0.658 0.000 1.186 193 F HN 0.417 nan 8.300 nan 0.000 0.526 194 L N 0.000 121.285 121.223 0.103 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.897 54.840 0.095 0.000 0.813 194 L CB 0.000 42.100 42.059 0.068 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502