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 1ixr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRYLRGLVL KKEAGGFVLL AGGVGFFLQA PTPFLQALEE GKEVGVHTHL DATA SEQUENCE LLKEEGLSLY GFPDEENLAL FELLLSVSGV GPKVALALLS ALPPRLLARA DATA SEQUENCE LLEGDARLLT SASGVGRRLA ERIALELKGK VPPHLLAGEK VESEAAEEAV DATA SEQUENCE MALAALGFKE AQARAVVLDL LAQNPKARAQ DLIKEALKRL R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 3.068 123.611 120.570 -0.044 0.000 2.517 2 I HA 0.166 4.341 4.170 0.008 0.000 0.285 2 I C 0.970 177.074 176.117 -0.022 0.000 1.106 2 I CA 0.800 62.062 61.300 -0.063 0.000 1.402 2 I CB 0.443 38.341 38.000 -0.170 0.000 1.399 2 I HN 0.531 nan 8.210 nan 0.000 0.535 3 R N 5.280 125.803 120.500 0.038 0.000 2.276 3 R HA 0.123 4.468 4.340 0.008 0.000 0.195 3 R C -0.428 175.957 176.300 0.142 0.000 0.908 3 R CA -0.062 56.103 56.100 0.109 0.000 1.083 3 R CB 0.629 31.010 30.300 0.136 0.000 1.182 3 R HN 0.529 nan 8.270 nan 0.000 0.608 4 Y N 0.573 120.841 120.300 -0.053 0.000 2.562 4 Y HA 0.637 5.192 4.550 0.007 0.000 0.343 4 Y C -1.524 174.313 175.900 -0.104 0.000 1.025 4 Y CA -0.840 57.193 58.100 -0.113 0.000 1.082 4 Y CB 1.656 40.053 38.460 -0.105 0.000 1.264 4 Y HN -0.105 nan 8.280 nan 0.000 0.478 5 L N 5.096 125.737 121.223 -0.970 0.000 2.591 5 L HA 0.513 4.857 4.340 0.008 0.000 0.257 5 L C -1.345 175.116 176.870 -0.681 0.000 0.935 5 L CA -1.059 53.403 54.840 -0.631 0.000 0.873 5 L CB 2.261 44.109 42.059 -0.352 0.000 1.397 5 L HN 0.566 nan 8.230 nan 0.000 0.414 6 R N 1.085 121.381 120.500 -0.340 0.000 2.534 6 R HA 0.896 5.241 4.340 0.008 0.000 0.301 6 R C -0.367 175.914 176.300 -0.031 0.000 0.961 6 R CA -0.600 55.399 56.100 -0.168 0.000 0.871 6 R CB 2.083 32.343 30.300 -0.066 0.000 1.170 6 R HN 0.905 nan 8.270 nan 0.000 0.446 7 G N 1.430 110.238 108.800 0.014 0.000 2.342 7 G HA2 0.229 4.194 3.960 0.008 0.000 0.297 7 G HA3 0.229 4.194 3.960 0.008 0.000 0.297 7 G C -1.404 173.537 174.900 0.068 0.000 1.313 7 G CA -0.909 44.222 45.100 0.052 0.000 0.830 7 G HN 0.307 nan 8.290 nan 0.000 0.506 8 L N 0.164 121.428 121.223 0.068 0.000 2.439 8 L HA 0.306 4.651 4.340 0.008 0.000 0.261 8 L C 1.236 178.168 176.870 0.103 0.000 1.153 8 L CA -0.761 54.116 54.840 0.062 0.000 0.808 8 L CB 1.460 43.544 42.059 0.041 0.000 1.126 8 L HN 0.279 nan 8.230 nan 0.000 0.460 9 V N 2.730 122.683 119.914 0.065 0.000 3.478 9 V HA -0.086 4.039 4.120 0.008 0.000 0.323 9 V C 1.700 177.860 176.094 0.110 0.000 1.241 9 V CA 0.049 62.403 62.300 0.089 0.000 1.274 9 V CB -0.671 31.103 31.823 -0.081 0.000 1.115 9 V HN 0.695 nan 8.190 nan 0.000 0.424 10 L N 0.302 121.582 121.223 0.095 0.000 2.463 10 L HA -0.316 4.029 4.340 0.008 0.000 0.225 10 L C 1.094 177.994 176.870 0.050 0.000 1.130 10 L CA 2.456 57.333 54.840 0.062 0.000 0.859 10 L CB -0.045 42.050 42.059 0.059 0.000 0.936 10 L HN 0.572 nan 8.230 nan 0.000 0.452 11 K N -1.806 118.645 120.400 0.085 0.000 2.580 11 K HA 0.325 4.649 4.320 0.008 0.000 0.258 11 K C -0.890 175.770 176.600 0.101 0.000 0.936 11 K CA -0.596 55.722 56.287 0.052 0.000 0.852 11 K CB 1.163 33.670 32.500 0.011 0.000 1.329 11 K HN -0.058 nan 8.250 nan 0.000 0.430 12 K N 1.562 121.998 120.400 0.060 0.000 2.488 12 K HA 0.497 4.821 4.320 0.008 0.000 0.255 12 K C -0.583 176.063 176.600 0.076 0.000 1.036 12 K CA -0.750 55.586 56.287 0.081 0.000 0.990 12 K CB 0.710 33.204 32.500 -0.010 0.000 1.304 12 K HN 0.549 nan 8.250 nan 0.000 0.505 13 E N -2.210 118.040 120.200 0.083 0.000 2.411 13 E HA 0.126 4.480 4.350 0.008 0.000 0.279 13 E C -0.120 176.524 176.600 0.074 0.000 1.132 13 E CA -0.157 56.286 56.400 0.071 0.000 0.876 13 E CB 1.021 30.772 29.700 0.085 0.000 1.335 13 E HN 0.547 nan 8.360 nan 0.000 0.436 14 A N 0.447 123.304 122.820 0.060 0.000 1.894 14 A HA -0.190 4.134 4.320 0.008 0.000 0.220 14 A C 1.376 179.007 177.584 0.077 0.000 1.237 14 A CA 2.676 54.747 52.037 0.058 0.000 0.660 14 A CB -0.573 18.459 19.000 0.055 0.000 0.835 14 A HN 0.579 nan 8.150 nan 0.000 0.461 15 G N -2.630 106.240 108.800 0.116 0.000 4.165 15 G HA2 0.506 4.471 3.960 0.008 0.000 0.287 15 G HA3 0.506 4.471 3.960 0.008 0.000 0.287 15 G C 0.196 175.195 174.900 0.164 0.000 1.019 15 G CA 0.808 45.982 45.100 0.123 0.000 0.806 15 G HN 1.061 nan 8.290 nan 0.000 0.447 16 G N -0.179 108.773 108.800 0.253 0.000 2.866 16 G HA2 0.801 4.766 3.960 0.008 0.000 0.289 16 G HA3 0.801 4.766 3.960 0.008 0.000 0.289 16 G C -1.451 173.761 174.900 0.521 0.000 1.396 16 G CA -0.958 44.390 45.100 0.413 0.000 0.848 16 G HN 0.909 nan 8.290 nan 0.000 0.515 17 F N -1.301 118.899 119.950 0.417 0.000 2.769 17 F HA 0.615 5.148 4.527 0.009 0.000 0.313 17 F C -1.505 174.465 175.800 0.283 0.000 1.146 17 F CA -1.403 56.719 58.000 0.203 0.000 0.934 17 F CB 1.099 40.112 39.000 0.021 0.000 1.283 17 F HN 0.914 nan 8.300 nan 0.000 0.443 18 V N 1.881 121.983 119.914 0.314 0.000 2.448 18 V HA 0.739 4.864 4.120 0.008 0.000 0.295 18 V C -1.283 174.922 176.094 0.185 0.000 1.025 18 V CA -0.793 61.575 62.300 0.112 0.000 0.859 18 V CB 1.311 33.186 31.823 0.086 0.000 0.988 18 V HN 1.018 nan 8.190 nan 0.000 0.431 19 L N 5.347 126.608 121.223 0.064 0.000 2.262 19 L HA 0.519 4.864 4.340 0.008 0.000 0.288 19 L C -0.115 176.852 176.870 0.161 0.000 1.035 19 L CA -0.489 54.463 54.840 0.187 0.000 0.820 19 L CB 1.368 43.520 42.059 0.155 0.000 1.204 19 L HN 0.803 nan 8.230 nan 0.000 0.424 20 L N 5.472 126.766 121.223 0.117 0.000 2.389 20 L HA 0.485 4.830 4.340 0.008 0.000 0.265 20 L C 0.332 177.245 176.870 0.072 0.000 1.167 20 L CA -0.074 54.803 54.840 0.061 0.000 1.045 20 L CB 0.278 42.356 42.059 0.032 0.000 1.351 20 L HN 0.714 nan 8.230 nan 0.000 0.419 21 A N 2.648 125.540 122.820 0.119 0.000 2.269 21 A HA 0.779 5.103 4.320 0.008 0.000 0.319 21 A C 1.015 178.643 177.584 0.073 0.000 1.110 21 A CA 0.232 52.338 52.037 0.114 0.000 0.847 21 A CB 0.687 19.798 19.000 0.185 0.000 1.161 21 A HN 0.902 nan 8.150 nan 0.000 0.497 22 G N 0.619 109.452 108.800 0.056 0.000 2.672 22 G HA2 -0.054 3.910 3.960 0.008 0.000 0.324 22 G HA3 -0.054 3.910 3.960 0.008 0.000 0.324 22 G C 1.062 175.955 174.900 -0.011 0.000 1.286 22 G CA 1.008 46.123 45.100 0.024 0.000 1.004 22 G HN 2.094 nan 8.290 nan 0.000 0.548 23 G N -1.279 107.493 108.800 -0.048 0.000 3.274 23 G HA2 0.510 4.475 3.960 0.008 0.000 0.250 23 G HA3 0.510 4.475 3.960 0.008 0.000 0.250 23 G C 0.164 174.994 174.900 -0.116 0.000 1.024 23 G CA 0.979 46.042 45.100 -0.062 0.000 0.840 23 G HN 1.104 nan 8.290 nan 0.000 0.522 24 V N 1.288 121.087 119.914 -0.192 0.000 2.546 24 V HA 0.609 4.733 4.120 0.008 0.000 0.284 24 V C 0.837 176.724 176.094 -0.346 0.000 1.050 24 V CA -0.335 61.742 62.300 -0.372 0.000 0.981 24 V CB 1.481 32.862 31.823 -0.736 0.000 0.990 24 V HN 0.147 nan 8.190 nan 0.000 0.474 25 G N 4.006 112.635 108.800 -0.286 0.000 2.571 25 G HA2 0.506 4.471 3.960 0.008 0.000 0.327 25 G HA3 0.506 4.471 3.960 0.008 0.000 0.327 25 G C -0.701 174.111 174.900 -0.147 0.000 1.008 25 G CA -0.218 44.795 45.100 -0.146 0.000 1.136 25 G HN 0.381 nan 8.290 nan 0.000 0.444 26 F N 1.729 121.654 119.950 -0.042 0.000 2.399 26 F HA 0.466 4.997 4.527 0.006 0.000 0.342 26 F C 0.086 175.848 175.800 -0.064 0.000 1.106 26 F CA -0.940 57.019 58.000 -0.068 0.000 1.196 26 F CB 1.401 40.332 39.000 -0.115 0.000 1.163 26 F HN 0.373 nan 8.300 nan 0.000 0.547 27 F N 6.275 126.215 119.950 -0.018 0.000 2.403 27 F HA 0.633 5.164 4.527 0.007 0.000 0.355 27 F C -1.396 174.237 175.800 -0.279 0.000 1.119 27 F CA -1.655 56.236 58.000 -0.182 0.000 1.007 27 F CB 0.524 39.447 39.000 -0.127 0.000 1.194 27 F HN 0.303 nan 8.300 nan 0.000 0.443 28 L N 3.712 124.365 121.223 -0.950 0.000 2.370 28 L HA 0.669 5.014 4.340 0.008 0.000 0.266 28 L C -0.962 175.341 176.870 -0.944 0.000 1.002 28 L CA -1.127 53.097 54.840 -1.028 0.000 0.818 28 L CB 2.027 43.670 42.059 -0.695 0.000 1.325 28 L HN 0.510 nan 8.230 nan 0.000 0.418 29 Q N 1.356 120.697 119.800 -0.765 0.000 2.260 29 Q HA 0.807 5.152 4.340 0.008 0.000 0.242 29 Q C -0.512 175.379 176.000 -0.181 0.000 0.932 29 Q CA -0.502 55.094 55.803 -0.344 0.000 0.891 29 Q CB 2.121 30.735 28.738 -0.207 0.000 1.222 29 Q HN 0.863 nan 8.270 nan 0.000 0.453 30 A N 2.273 125.068 122.820 -0.041 0.000 2.583 30 A HA 0.734 5.059 4.320 0.008 0.000 0.289 30 A C -2.741 174.849 177.584 0.010 0.000 1.151 30 A CA -1.568 50.422 52.037 -0.079 0.000 0.695 30 A CB 1.236 20.383 19.000 0.245 0.000 1.290 30 A HN 0.446 nan 8.150 nan 0.000 0.419 31 P HA 0.243 nan 4.420 nan 0.000 0.280 31 P C 1.035 178.410 177.300 0.124 0.000 1.244 31 P CA 0.362 63.529 63.100 0.112 0.000 0.784 31 P CB 0.965 32.758 31.700 0.155 0.000 0.913 32 T N 3.220 117.828 114.554 0.090 0.000 2.564 32 T HA -0.208 4.147 4.350 0.008 0.000 0.264 32 T C -0.873 173.861 174.700 0.058 0.000 1.100 32 T CA 1.891 64.027 62.100 0.060 0.000 1.171 32 T CB -2.776 66.126 68.868 0.056 0.000 0.863 32 T HN 0.363 nan 8.240 nan 0.000 0.430 33 P HA -0.240 nan 4.420 nan 0.000 0.209 33 P C 1.526 178.890 177.300 0.106 0.000 1.167 33 P CA 1.664 64.816 63.100 0.087 0.000 0.941 33 P CB -0.569 31.196 31.700 0.108 0.000 0.787 34 F N 0.069 120.014 119.950 -0.009 0.000 2.115 34 F HA -0.249 4.283 4.527 0.007 0.000 0.300 34 F C 2.559 178.313 175.800 -0.076 0.000 1.092 34 F CA 1.169 59.149 58.000 -0.034 0.000 1.245 34 F CB -0.751 38.226 39.000 -0.037 0.000 0.995 34 F HN -0.236 nan 8.300 nan 0.000 0.481 35 L N 0.190 121.306 121.223 -0.179 0.000 2.013 35 L HA -0.313 4.032 4.340 0.008 0.000 0.212 35 L C 2.553 179.243 176.870 -0.299 0.000 1.073 35 L CA 1.871 56.517 54.840 -0.322 0.000 0.753 35 L CB -0.547 41.460 42.059 -0.087 0.000 0.890 35 L HN 0.326 nan 8.230 nan 0.000 0.432 36 Q N -0.778 118.930 119.800 -0.154 0.000 2.084 36 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 36 Q C 1.868 177.784 176.000 -0.140 0.000 0.978 36 Q CA 1.376 57.109 55.803 -0.116 0.000 0.844 36 Q CB -0.243 28.465 28.738 -0.050 0.000 0.898 36 Q HN 0.575 nan 8.270 nan 0.000 0.426 37 A N 0.428 123.166 122.820 -0.136 0.000 2.250 37 A HA 0.058 4.383 4.320 0.008 0.000 0.208 37 A C 0.232 177.694 177.584 -0.204 0.000 1.254 37 A CA 0.188 52.159 52.037 -0.109 0.000 0.858 37 A CB -0.211 18.777 19.000 -0.020 0.000 0.820 37 A HN 0.130 nan 8.150 nan 0.000 0.484 38 L N 0.985 122.018 121.223 -0.317 0.000 2.313 38 L HA 0.416 4.761 4.340 0.008 0.000 0.283 38 L C -0.188 176.517 176.870 -0.275 0.000 1.013 38 L CA -0.349 54.238 54.840 -0.421 0.000 0.816 38 L CB 1.527 43.145 42.059 -0.736 0.000 1.236 38 L HN 0.453 nan 8.230 nan 0.000 0.419 39 E N 3.552 123.625 120.200 -0.212 0.000 2.216 39 E HA 0.374 4.728 4.350 0.008 0.000 0.260 39 E C -1.041 175.495 176.600 -0.107 0.000 0.880 39 E CA -0.749 55.571 56.400 -0.134 0.000 0.765 39 E CB 1.070 30.716 29.700 -0.089 0.000 1.174 39 E HN 0.511 nan 8.360 nan 0.000 0.417 40 E N 1.777 121.925 120.200 -0.086 0.000 2.604 40 E HA 0.015 4.370 4.350 0.008 0.000 0.267 40 E C 0.894 177.474 176.600 -0.034 0.000 0.970 40 E CA 1.568 57.939 56.400 -0.048 0.000 0.956 40 E CB 0.240 29.923 29.700 -0.029 0.000 0.939 40 E HN 0.979 nan 8.360 nan 0.000 0.465 41 G N 2.316 111.105 108.800 -0.018 0.000 2.317 41 G HA2 -0.270 3.695 3.960 0.008 0.000 0.227 41 G HA3 -0.270 3.695 3.960 0.008 0.000 0.227 41 G C 0.029 174.924 174.900 -0.009 0.000 1.042 41 G CA 0.171 45.265 45.100 -0.011 0.000 0.623 41 G HN 0.386 nan 8.290 nan 0.000 0.509 42 K N 1.799 122.187 120.400 -0.019 0.000 2.143 42 K HA 0.641 4.966 4.320 0.008 0.000 0.272 42 K C 0.500 177.097 176.600 -0.004 0.000 1.001 42 K CA -0.404 55.876 56.287 -0.012 0.000 0.915 42 K CB 1.227 33.715 32.500 -0.020 0.000 1.047 42 K HN 0.432 nan 8.250 nan 0.000 0.458 43 E N 0.483 120.690 120.200 0.011 0.000 2.425 43 E HA 0.235 4.590 4.350 0.008 0.000 0.258 43 E C -0.881 175.733 176.600 0.023 0.000 1.151 43 E CA -0.033 56.381 56.400 0.022 0.000 0.958 43 E CB 0.934 30.652 29.700 0.029 0.000 0.968 43 E HN 0.220 nan 8.360 nan 0.000 0.451 44 V N 0.487 120.421 119.914 0.034 0.000 3.177 44 V HA 0.540 4.665 4.120 0.008 0.000 0.287 44 V C -0.970 175.148 176.094 0.039 0.000 1.465 44 V CA -0.244 62.086 62.300 0.049 0.000 1.020 44 V CB 2.082 33.925 31.823 0.033 0.000 1.152 44 V HN 0.706 nan 8.190 nan 0.000 0.448 45 G N 2.767 111.609 108.800 0.069 0.000 2.389 45 G HA2 0.668 4.633 3.960 0.008 0.000 0.328 45 G HA3 0.668 4.633 3.960 0.008 0.000 0.328 45 G C -1.394 173.495 174.900 -0.017 0.000 1.133 45 G CA -0.545 44.533 45.100 -0.036 0.000 0.891 45 G HN 1.009 nan 8.290 nan 0.000 0.485 46 V N 1.615 121.388 119.914 -0.234 0.000 2.638 46 V HA 0.267 4.391 4.120 0.008 0.000 0.306 46 V C -0.996 174.983 176.094 -0.191 0.000 1.052 46 V CA -0.983 61.281 62.300 -0.061 0.000 0.885 46 V CB 1.860 33.754 31.823 0.119 0.000 0.999 46 V HN 0.844 nan 8.190 nan 0.000 0.424 47 H N 2.200 121.350 119.070 0.133 0.000 2.969 47 H HA 0.421 4.981 4.556 0.007 0.000 0.269 47 H C 0.789 176.249 175.328 0.220 0.000 1.223 47 H CA 0.143 56.307 56.048 0.193 0.000 1.400 47 H CB 0.640 30.496 29.762 0.157 0.000 1.500 47 H HN 0.808 nan 8.280 nan 0.000 0.486 48 T N 0.137 114.799 114.554 0.180 0.000 2.816 48 T HA 0.203 4.557 4.350 0.008 0.000 0.282 48 T C -0.210 174.651 174.700 0.268 0.000 0.993 48 T CA -0.701 61.492 62.100 0.154 0.000 0.994 48 T CB 1.194 70.035 68.868 -0.044 0.000 1.025 48 T HN 0.750 nan 8.240 nan 0.000 0.529 49 H N 0.768 119.941 119.070 0.172 0.000 3.162 49 H HA 0.455 5.015 4.556 0.006 0.000 0.309 49 H C -0.558 174.901 175.328 0.217 0.000 1.156 49 H CA -0.628 55.551 56.048 0.219 0.000 1.586 49 H CB 0.167 30.138 29.762 0.348 0.000 1.740 49 H HN 0.780 nan 8.280 nan 0.000 0.525 50 L N 3.457 124.461 121.223 -0.364 0.000 2.456 50 L HA 0.180 4.524 4.340 0.008 0.000 0.266 50 L C -0.692 175.977 176.870 -0.335 0.000 1.258 50 L CA -0.262 54.417 54.840 -0.269 0.000 0.823 50 L CB 0.360 42.307 42.059 -0.188 0.000 1.100 50 L HN 0.733 nan 8.230 nan 0.000 0.531 51 L N 1.796 122.972 121.223 -0.078 0.000 2.973 51 L HA 0.272 4.616 4.340 0.008 0.000 0.254 51 L C -0.884 176.028 176.870 0.070 0.000 0.947 51 L CA -0.178 54.700 54.840 0.063 0.000 1.064 51 L CB 0.896 43.152 42.059 0.328 0.000 1.534 51 L HN 0.351 nan 8.230 nan 0.000 0.504 52 L N 3.792 125.044 121.223 0.048 0.000 2.367 52 L HA 0.526 4.871 4.340 0.008 0.000 0.215 52 L C 0.603 177.511 176.870 0.064 0.000 1.197 52 L CA 0.679 55.545 54.840 0.044 0.000 0.836 52 L CB 0.253 42.332 42.059 0.033 0.000 1.242 52 L HN 0.843 nan 8.230 nan 0.000 0.553 53 K N -1.737 118.693 120.400 0.051 0.000 2.652 53 K HA 0.207 4.531 4.320 0.008 0.000 0.276 53 K C -0.793 175.831 176.600 0.040 0.000 0.934 53 K CA -0.190 56.130 56.287 0.054 0.000 0.719 53 K CB 0.514 33.052 32.500 0.063 0.000 1.387 53 K HN 0.430 nan 8.250 nan 0.000 0.338 54 E N 0.182 120.405 120.200 0.038 0.000 2.526 54 E HA 0.200 4.555 4.350 0.008 0.000 0.208 54 E C 0.122 176.739 176.600 0.028 0.000 0.997 54 E CA -0.049 56.370 56.400 0.030 0.000 0.961 54 E CB 0.916 30.633 29.700 0.028 0.000 1.030 54 E HN 0.371 nan 8.360 nan 0.000 0.483 55 E N -0.078 120.141 120.200 0.032 0.000 2.568 55 E HA 0.330 4.685 4.350 0.008 0.000 0.220 55 E C 0.663 177.280 176.600 0.029 0.000 0.869 55 E CA 0.656 57.073 56.400 0.029 0.000 1.268 55 E CB 1.549 31.267 29.700 0.031 0.000 1.252 55 E HN 0.189 nan 8.360 nan 0.000 0.606 56 G N 0.398 109.218 108.800 0.032 0.000 2.490 56 G HA2 0.471 4.436 3.960 0.008 0.000 0.308 56 G HA3 0.471 4.436 3.960 0.008 0.000 0.308 56 G C -1.963 172.955 174.900 0.030 0.000 1.286 56 G CA -0.699 44.419 45.100 0.030 0.000 0.825 56 G HN -0.077 nan 8.290 nan 0.000 0.479 57 L N 0.437 121.673 121.223 0.022 0.000 2.342 57 L HA 0.817 5.161 4.340 0.008 0.000 0.271 57 L C 0.187 177.044 176.870 -0.022 0.000 1.008 57 L CA -0.745 54.102 54.840 0.011 0.000 0.818 57 L CB 1.956 44.021 42.059 0.011 0.000 1.296 57 L HN 0.515 nan 8.230 nan 0.000 0.427 58 S N 2.215 117.886 115.700 -0.048 0.000 2.513 58 S HA 0.779 5.254 4.470 0.008 0.000 0.299 58 S C -0.842 173.565 174.600 -0.321 0.000 1.087 58 S CA -0.574 57.502 58.200 -0.206 0.000 1.012 58 S CB 1.746 64.846 63.200 -0.167 0.000 1.044 58 S HN 0.403 nan 8.310 nan 0.000 0.485 59 L N 2.821 123.705 121.223 -0.565 0.000 2.362 59 L HA 0.574 4.919 4.340 0.008 0.000 0.275 59 L C -1.784 174.655 176.870 -0.718 0.000 0.998 59 L CA -0.682 53.871 54.840 -0.479 0.000 0.820 59 L CB 1.275 43.092 42.059 -0.403 0.000 1.270 59 L HN 0.689 nan 8.230 nan 0.000 0.415 60 Y N 1.764 121.969 120.300 -0.159 0.000 2.338 60 Y HA 0.586 5.140 4.550 0.005 0.000 0.333 60 Y C 0.612 176.334 175.900 -0.298 0.000 0.968 60 Y CA -0.714 57.220 58.100 -0.277 0.000 1.123 60 Y CB 2.087 40.393 38.460 -0.257 0.000 1.165 60 Y HN 0.520 nan 8.280 nan 0.000 0.452 61 G N 2.245 110.809 108.800 -0.394 0.000 2.434 61 G HA2 0.717 4.682 3.960 0.008 0.000 0.330 61 G HA3 0.717 4.682 3.960 0.008 0.000 0.330 61 G C -1.579 172.767 174.900 -0.925 0.000 1.155 61 G CA -0.456 44.478 45.100 -0.275 0.000 0.917 61 G HN 0.399 nan 8.290 nan 0.000 0.493 62 F N -0.353 119.503 119.950 -0.157 0.000 2.631 62 F HA 0.408 4.939 4.527 0.006 0.000 0.308 62 F C -1.822 173.482 175.800 -0.827 0.000 1.097 62 F CA -1.717 56.012 58.000 -0.453 0.000 0.952 62 F CB 2.502 41.380 39.000 -0.204 0.000 1.307 62 F HN 0.273 nan 8.300 nan 0.000 0.450 63 P HA -0.068 nan 4.420 nan 0.000 0.215 63 P C -0.859 176.379 177.300 -0.103 0.000 1.157 63 P CA 1.661 64.327 63.100 -0.724 0.000 0.868 63 P CB 0.039 31.530 31.700 -0.347 0.000 0.788 64 D N -4.264 116.072 120.400 -0.105 0.000 2.602 64 D HA 0.124 4.768 4.640 0.008 0.000 0.236 64 D C 0.703 176.710 176.300 -0.490 0.000 1.209 64 D CA -0.833 52.990 54.000 -0.295 0.000 0.831 64 D CB 0.241 40.947 40.800 -0.157 0.000 1.478 64 D HN -0.316 nan 8.370 nan 0.000 0.438 65 E N 0.259 119.976 120.200 -0.804 0.000 2.108 65 E HA -0.280 4.075 4.350 0.008 0.000 0.203 65 E C 1.246 177.714 176.600 -0.221 0.000 1.022 65 E CA 1.650 57.782 56.400 -0.446 0.000 0.823 65 E CB -0.005 29.526 29.700 -0.281 0.000 0.744 65 E HN 0.612 nan 8.360 nan 0.000 0.456 66 E N 0.612 120.707 120.200 -0.175 0.000 2.035 66 E HA -0.196 4.159 4.350 0.008 0.000 0.204 66 E C 1.880 178.407 176.600 -0.123 0.000 1.025 66 E CA 1.510 57.838 56.400 -0.121 0.000 0.835 66 E CB -0.295 29.346 29.700 -0.099 0.000 0.764 66 E HN 0.242 nan 8.360 nan 0.000 0.457 67 N N 0.291 118.929 118.700 -0.104 0.000 2.021 67 N HA -0.225 4.520 4.740 0.008 0.000 0.198 67 N C 2.018 177.363 175.510 -0.275 0.000 1.041 67 N CA 1.249 54.251 53.050 -0.081 0.000 0.862 67 N CB -0.653 37.873 38.487 0.065 0.000 1.048 67 N HN 0.159 nan 8.380 nan 0.000 0.427 68 L N 1.157 122.173 121.223 -0.346 0.000 2.034 68 L HA -0.301 4.044 4.340 0.008 0.000 0.217 68 L C 2.389 179.050 176.870 -0.349 0.000 1.077 68 L CA 1.741 56.262 54.840 -0.531 0.000 0.769 68 L CB -0.513 41.455 42.059 -0.152 0.000 0.890 68 L HN 0.163 nan 8.230 nan 0.000 0.435 69 A N -0.039 122.655 122.820 -0.209 0.000 1.859 69 A HA -0.271 4.054 4.320 0.008 0.000 0.218 69 A C 2.029 179.510 177.584 -0.172 0.000 1.209 69 A CA 2.072 54.018 52.037 -0.153 0.000 0.639 69 A CB -0.918 18.014 19.000 -0.113 0.000 0.835 69 A HN 0.421 nan 8.150 nan 0.000 0.450 70 L N -1.811 119.317 121.223 -0.158 0.000 1.990 70 L HA -0.198 4.146 4.340 0.008 0.000 0.213 70 L C 2.491 179.251 176.870 -0.182 0.000 1.072 70 L CA 2.337 57.095 54.840 -0.137 0.000 0.755 70 L CB -1.988 40.019 42.059 -0.086 0.000 0.889 70 L HN 0.524 nan 8.230 nan 0.000 0.432 71 F N 1.285 120.993 119.950 -0.403 0.000 2.085 71 F HA -0.278 4.253 4.527 0.007 0.000 0.299 71 F C 2.510 178.060 175.800 -0.416 0.000 1.096 71 F CA 1.861 59.583 58.000 -0.464 0.000 1.227 71 F CB -0.090 38.327 39.000 -0.972 0.000 0.983 71 F HN 0.233 nan 8.300 nan 0.000 0.482 72 E N 0.228 120.180 120.200 -0.412 0.000 1.999 72 E HA -0.234 4.120 4.350 0.008 0.000 0.194 72 E C 2.167 178.552 176.600 -0.359 0.000 0.995 72 E CA 1.233 57.360 56.400 -0.456 0.000 0.825 72 E CB -1.248 28.280 29.700 -0.287 0.000 0.777 72 E HN 0.396 nan 8.360 nan 0.000 0.459 73 L N 1.862 122.943 121.223 -0.237 0.000 2.095 73 L HA -0.270 4.075 4.340 0.008 0.000 0.229 73 L C 2.240 178.987 176.870 -0.204 0.000 1.097 73 L CA 1.773 56.505 54.840 -0.178 0.000 0.813 73 L CB -1.008 40.970 42.059 -0.136 0.000 0.907 73 L HN 0.198 nan 8.230 nan 0.000 0.445 74 L N -0.788 120.289 121.223 -0.245 0.000 1.971 74 L HA -0.269 4.075 4.340 0.008 0.000 0.215 74 L C 2.699 179.397 176.870 -0.287 0.000 1.072 74 L CA 2.306 56.999 54.840 -0.244 0.000 0.758 74 L CB -1.149 40.753 42.059 -0.262 0.000 0.889 74 L HN 0.444 nan 8.230 nan 0.000 0.433 75 L N -0.699 120.261 121.223 -0.438 0.000 2.261 75 L HA -0.233 4.111 4.340 0.008 0.000 0.216 75 L C 2.739 179.465 176.870 -0.240 0.000 1.114 75 L CA 1.177 55.778 54.840 -0.399 0.000 0.777 75 L CB -0.455 41.275 42.059 -0.548 0.000 0.910 75 L HN 0.395 nan 8.230 nan 0.000 0.440 76 S N -0.364 115.209 115.700 -0.212 0.000 2.374 76 S HA -0.124 4.351 4.470 0.008 0.000 0.227 76 S C 1.101 175.636 174.600 -0.109 0.000 1.037 76 S CA 0.498 58.615 58.200 -0.138 0.000 1.024 76 S CB -0.257 62.870 63.200 -0.122 0.000 0.861 76 S HN 0.111 nan 8.310 nan 0.000 0.456 77 V N 2.585 122.431 119.914 -0.114 0.000 2.872 77 V HA 0.149 4.273 4.120 0.008 0.000 0.307 77 V C 0.510 176.559 176.094 -0.076 0.000 1.072 77 V CA -0.164 62.085 62.300 -0.085 0.000 1.148 77 V CB 1.169 32.943 31.823 -0.082 0.000 0.954 77 V HN 0.465 nan 8.190 nan 0.000 0.490 78 S N 3.069 118.735 115.700 -0.056 0.000 2.481 78 S HA 0.492 4.967 4.470 0.008 0.000 0.276 78 S C 1.154 175.728 174.600 -0.042 0.000 1.247 78 S CA 0.322 58.495 58.200 -0.044 0.000 1.053 78 S CB 0.751 63.931 63.200 -0.033 0.000 0.925 78 S HN 1.434 nan 8.310 nan 0.000 0.491 79 G N 2.128 110.904 108.800 -0.041 0.000 2.279 79 G HA2 -0.248 3.716 3.960 0.008 0.000 0.223 79 G HA3 -0.248 3.716 3.960 0.008 0.000 0.223 79 G C 0.080 174.954 174.900 -0.043 0.000 1.015 79 G CA -0.209 44.871 45.100 -0.034 0.000 0.621 79 G HN 0.707 nan 8.290 nan 0.000 0.506 80 V N 2.151 122.026 119.914 -0.064 0.000 2.488 80 V HA 0.626 4.751 4.120 0.008 0.000 0.277 80 V C 1.219 177.249 176.094 -0.106 0.000 1.046 80 V CA 0.566 62.817 62.300 -0.082 0.000 0.986 80 V CB 1.032 32.789 31.823 -0.111 0.000 0.989 80 V HN 0.796 nan 8.190 nan 0.000 0.475 81 G N 4.948 113.695 108.800 -0.088 0.000 2.887 81 G HA2 0.523 4.488 3.960 0.008 0.000 0.277 81 G HA3 0.523 4.488 3.960 0.008 0.000 0.277 81 G C -2.167 172.646 174.900 -0.145 0.000 1.346 81 G CA -1.072 43.971 45.100 -0.096 0.000 1.058 81 G HN 0.512 nan 8.290 nan 0.000 0.535 82 P HA -0.024 nan 4.420 nan 0.000 0.216 82 P C 1.752 179.109 177.300 0.096 0.000 1.153 82 P CA 1.290 64.321 63.100 -0.115 0.000 0.848 82 P CB 0.235 31.784 31.700 -0.251 0.000 0.787 83 K N -0.122 120.340 120.400 0.103 0.000 1.987 83 K HA -0.159 4.166 4.320 0.008 0.000 0.216 83 K C 1.877 178.536 176.600 0.099 0.000 1.051 83 K CA 1.928 58.291 56.287 0.126 0.000 0.942 83 K CB -0.982 31.579 32.500 0.102 0.000 0.722 83 K HN -0.182 nan 8.250 nan 0.000 0.444 84 V N 1.211 121.154 119.914 0.048 0.000 2.231 84 V HA -0.324 3.801 4.120 0.008 0.000 0.248 84 V C 2.425 178.540 176.094 0.034 0.000 1.054 84 V CA 2.188 64.506 62.300 0.029 0.000 1.015 84 V CB -1.044 30.775 31.823 -0.006 0.000 0.638 84 V HN 0.599 nan 8.190 nan 0.000 0.444 85 A N -0.502 122.308 122.820 -0.016 0.000 1.903 85 A HA -0.271 4.054 4.320 0.008 0.000 0.219 85 A C 2.273 179.960 177.584 0.171 0.000 1.191 85 A CA 2.428 54.450 52.037 -0.025 0.000 0.638 85 A CB -0.729 18.091 19.000 -0.300 0.000 0.823 85 A HN 0.498 nan 8.150 nan 0.000 0.451 86 L N -1.065 120.329 121.223 0.286 0.000 1.989 86 L HA -0.260 4.084 4.340 0.008 0.000 0.211 86 L C 3.140 180.127 176.870 0.194 0.000 1.071 86 L CA 1.302 56.334 54.840 0.321 0.000 0.749 86 L CB -0.656 41.573 42.059 0.283 0.000 0.890 86 L HN 0.500 nan 8.230 nan 0.000 0.431 87 A N 0.237 123.138 122.820 0.136 0.000 1.859 87 A HA -0.306 4.019 4.320 0.008 0.000 0.218 87 A C 2.144 179.781 177.584 0.088 0.000 1.242 87 A CA 2.317 54.411 52.037 0.096 0.000 0.661 87 A CB -1.200 17.841 19.000 0.069 0.000 0.842 87 A HN 0.360 nan 8.150 nan 0.000 0.455 88 L N -0.855 120.411 121.223 0.071 0.000 2.030 88 L HA -0.286 4.059 4.340 0.008 0.000 0.222 88 L C 2.642 179.558 176.870 0.077 0.000 1.082 88 L CA 1.850 56.723 54.840 0.056 0.000 0.785 88 L CB -0.576 41.503 42.059 0.033 0.000 0.895 88 L HN 0.444 nan 8.230 nan 0.000 0.439 89 L N -1.264 120.031 121.223 0.121 0.000 2.131 89 L HA -0.187 4.157 4.340 0.008 0.000 0.210 89 L C 2.523 179.472 176.870 0.133 0.000 1.092 89 L CA 1.407 56.335 54.840 0.145 0.000 0.759 89 L CB -0.368 41.843 42.059 0.252 0.000 0.903 89 L HN 0.301 nan 8.230 nan 0.000 0.435 90 S N -0.624 115.153 115.700 0.128 0.000 2.461 90 S HA 0.010 4.484 4.470 0.008 0.000 0.228 90 S C 1.737 176.384 174.600 0.079 0.000 1.005 90 S CA 0.770 59.035 58.200 0.107 0.000 0.942 90 S CB 0.163 63.425 63.200 0.102 0.000 0.776 90 S HN 0.497 nan 8.310 nan 0.000 0.514 91 A N 2.125 124.985 122.820 0.068 0.000 2.028 91 A HA 0.366 4.690 4.320 0.008 0.000 0.213 91 A C 0.770 178.380 177.584 0.043 0.000 1.486 91 A CA 0.141 52.208 52.037 0.050 0.000 0.597 91 A CB -1.060 17.965 19.000 0.042 0.000 1.089 91 A HN 0.466 nan 8.150 nan 0.000 0.489 92 L N -1.706 119.538 121.223 0.036 0.000 2.417 92 L HA 0.524 4.868 4.340 0.008 0.000 0.268 92 L C -2.666 174.222 176.870 0.031 0.000 1.158 92 L CA -1.889 52.967 54.840 0.028 0.000 0.819 92 L CB -0.472 41.598 42.059 0.018 0.000 1.112 92 L HN 0.052 nan 8.230 nan 0.000 0.458 93 P HA 0.039 nan 4.420 nan 0.000 0.266 93 P C -1.920 175.388 177.300 0.013 0.000 1.193 93 P CA -0.893 62.220 63.100 0.022 0.000 0.770 93 P CB 0.111 31.820 31.700 0.014 0.000 0.836 94 P HA -0.255 nan 4.420 nan 0.000 0.213 94 P C 1.512 178.799 177.300 -0.022 0.000 1.176 94 P CA 1.679 64.776 63.100 -0.006 0.000 0.919 94 P CB 0.059 31.750 31.700 -0.014 0.000 0.791 95 R N -0.096 120.387 120.500 -0.028 0.000 2.168 95 R HA -0.200 4.145 4.340 0.008 0.000 0.242 95 R C 2.675 178.958 176.300 -0.028 0.000 1.123 95 R CA 2.256 58.333 56.100 -0.037 0.000 0.928 95 R CB -1.276 29.003 30.300 -0.034 0.000 0.873 95 R HN 0.147 nan 8.270 nan 0.000 0.434 96 L N 0.715 121.927 121.223 -0.017 0.000 2.127 96 L HA -0.196 4.149 4.340 0.008 0.000 0.211 96 L C 2.328 179.190 176.870 -0.013 0.000 1.089 96 L CA 1.043 55.875 54.840 -0.013 0.000 0.757 96 L CB -0.180 41.876 42.059 -0.005 0.000 0.899 96 L HN 0.361 nan 8.230 nan 0.000 0.434 97 L N -0.458 120.758 121.223 -0.012 0.000 2.179 97 L HA 0.001 4.345 4.340 0.008 0.000 0.208 97 L C 2.515 179.370 176.870 -0.025 0.000 1.096 97 L CA 1.803 56.635 54.840 -0.013 0.000 0.779 97 L CB -0.721 41.335 42.059 -0.005 0.000 0.922 97 L HN 0.200 nan 8.230 nan 0.000 0.443 98 A N -0.152 122.648 122.820 -0.033 0.000 1.858 98 A HA -0.249 4.076 4.320 0.008 0.000 0.216 98 A C 2.427 179.989 177.584 -0.037 0.000 1.190 98 A CA 1.801 53.813 52.037 -0.042 0.000 0.617 98 A CB -0.608 18.360 19.000 -0.054 0.000 0.827 98 A HN 0.450 nan 8.150 nan 0.000 0.443 99 R N -0.071 120.410 120.500 -0.033 0.000 2.113 99 R HA -0.112 4.233 4.340 0.008 0.000 0.231 99 R C 2.305 178.591 176.300 -0.024 0.000 1.129 99 R CA 2.325 58.409 56.100 -0.027 0.000 0.915 99 R CB -1.131 29.155 30.300 -0.023 0.000 0.837 99 R HN 0.413 nan 8.270 nan 0.000 0.430 100 A N 0.709 123.517 122.820 -0.020 0.000 1.909 100 A HA -0.267 4.058 4.320 0.008 0.000 0.221 100 A C 2.397 179.968 177.584 -0.022 0.000 1.223 100 A CA 2.246 54.273 52.037 -0.018 0.000 0.658 100 A CB -1.148 17.844 19.000 -0.014 0.000 0.831 100 A HN 0.437 nan 8.150 nan 0.000 0.462 101 L N -1.271 119.936 121.223 -0.026 0.000 2.042 101 L HA -0.197 4.148 4.340 0.008 0.000 0.210 101 L C 2.684 179.535 176.870 -0.031 0.000 1.076 101 L CA 1.518 56.339 54.840 -0.032 0.000 0.749 101 L CB -0.481 41.554 42.059 -0.040 0.000 0.893 101 L HN 0.549 nan 8.230 nan 0.000 0.432 102 L N -0.257 120.948 121.223 -0.030 0.000 1.961 102 L HA -0.240 4.105 4.340 0.008 0.000 0.209 102 L C 2.625 179.481 176.870 -0.023 0.000 1.075 102 L CA 1.536 56.360 54.840 -0.028 0.000 0.749 102 L CB -0.240 41.802 42.059 -0.027 0.000 0.890 102 L HN 0.263 nan 8.230 nan 0.000 0.433 103 E N -0.307 119.881 120.200 -0.021 0.000 2.049 103 E HA -0.195 4.160 4.350 0.008 0.000 0.198 103 E C 0.999 177.589 176.600 -0.017 0.000 1.007 103 E CA 1.058 57.448 56.400 -0.017 0.000 0.809 103 E CB -0.210 29.480 29.700 -0.015 0.000 0.749 103 E HN 0.744 nan 8.360 nan 0.000 0.450 104 G N 1.581 110.370 108.800 -0.017 0.000 2.247 104 G HA2 -0.122 3.843 3.960 0.008 0.000 0.111 104 G HA3 -0.122 3.843 3.960 0.008 0.000 0.111 104 G C -0.859 174.033 174.900 -0.014 0.000 1.045 104 G CA -0.305 44.785 45.100 -0.017 0.000 0.715 104 G HN 0.034 nan 8.290 nan 0.000 0.485 105 D N 1.287 121.679 120.400 -0.013 0.000 2.541 105 D HA 0.472 5.117 4.640 0.008 0.000 0.231 105 D C 1.702 177.997 176.300 -0.010 0.000 1.163 105 D CA 0.736 54.730 54.000 -0.010 0.000 1.077 105 D CB 0.506 41.301 40.800 -0.009 0.000 1.110 105 D HN 0.522 nan 8.370 nan 0.000 0.499 106 A N 2.541 125.355 122.820 -0.010 0.000 2.070 106 A HA -0.186 4.138 4.320 0.008 0.000 0.220 106 A C 2.161 179.741 177.584 -0.006 0.000 1.159 106 A CA 0.930 52.962 52.037 -0.009 0.000 0.656 106 A CB 0.024 19.018 19.000 -0.009 0.000 0.800 106 A HN 0.333 nan 8.150 nan 0.000 0.453 107 R N -1.005 119.492 120.500 -0.005 0.000 2.057 107 R HA 0.035 4.380 4.340 0.008 0.000 0.229 107 R C 2.197 178.496 176.300 -0.001 0.000 1.136 107 R CA 1.369 57.468 56.100 -0.003 0.000 0.952 107 R CB -0.501 29.798 30.300 -0.003 0.000 0.848 107 R HN 0.557 nan 8.270 nan 0.000 0.430 108 L N 1.211 122.432 121.223 -0.002 0.000 2.093 108 L HA -0.144 4.201 4.340 0.008 0.000 0.208 108 L C 2.067 178.937 176.870 0.001 0.000 1.085 108 L CA 1.131 55.970 54.840 -0.001 0.000 0.755 108 L CB -0.102 41.955 42.059 -0.002 0.000 0.904 108 L HN 0.212 nan 8.230 nan 0.000 0.435 109 L N -0.785 120.437 121.223 -0.002 0.000 1.976 109 L HA -0.237 4.108 4.340 0.008 0.000 0.209 109 L C 2.532 179.404 176.870 0.003 0.000 1.071 109 L CA 1.999 56.839 54.840 -0.001 0.000 0.746 109 L CB -1.297 40.758 42.059 -0.006 0.000 0.890 109 L HN 0.275 nan 8.230 nan 0.000 0.432 110 T N -0.899 113.656 114.554 0.002 0.000 2.685 110 T HA -0.198 4.157 4.350 0.008 0.000 0.268 110 T C 1.284 175.989 174.700 0.007 0.000 1.034 110 T CA 1.347 63.449 62.100 0.004 0.000 1.149 110 T CB -0.389 68.481 68.868 0.003 0.000 0.860 110 T HN 0.183 nan 8.240 nan 0.000 0.449 111 S N 1.934 117.638 115.700 0.007 0.000 4.027 111 S HA 0.511 4.985 4.470 0.008 0.000 0.188 111 S C 0.137 174.744 174.600 0.012 0.000 1.230 111 S CA -0.191 58.015 58.200 0.009 0.000 0.920 111 S CB -0.974 62.230 63.200 0.007 0.000 1.577 111 S HN 0.708 nan 8.310 nan 0.000 0.445 112 A N 1.061 123.890 122.820 0.015 0.000 2.599 112 A HA 0.523 4.848 4.320 0.008 0.000 0.306 112 A C 0.011 177.610 177.584 0.024 0.000 1.014 112 A CA -0.796 51.254 52.037 0.021 0.000 0.784 112 A CB 0.001 19.015 19.000 0.022 0.000 1.229 112 A HN 0.346 nan 8.150 nan 0.000 0.398 113 S N 0.774 116.491 115.700 0.029 0.000 2.574 113 S HA 0.353 4.827 4.470 0.008 0.000 0.302 113 S C 1.628 176.248 174.600 0.033 0.000 1.270 113 S CA 2.264 60.483 58.200 0.032 0.000 1.040 113 S CB 0.044 63.267 63.200 0.038 0.000 0.767 113 S HN 2.778 nan 8.310 nan 0.000 0.494 114 G N 1.811 110.630 108.800 0.031 0.000 2.153 114 G HA2 -0.255 3.710 3.960 0.008 0.000 0.252 114 G HA3 -0.255 3.710 3.960 0.008 0.000 0.252 114 G C 0.273 175.185 174.900 0.021 0.000 0.994 114 G CA 0.148 45.266 45.100 0.029 0.000 0.698 114 G HN 2.149 nan 8.290 nan 0.000 0.521 115 V N -1.048 118.878 119.914 0.019 0.000 2.568 115 V HA 0.434 4.559 4.120 0.008 0.000 0.270 115 V C 1.140 177.240 176.094 0.010 0.000 0.963 115 V CA 0.095 62.403 62.300 0.014 0.000 1.161 115 V CB -0.156 31.675 31.823 0.013 0.000 0.969 115 V HN 1.353 nan 8.190 nan 0.000 0.464 116 G N 4.143 112.948 108.800 0.007 0.000 2.320 116 G HA2 0.411 4.376 3.960 0.008 0.000 0.300 116 G HA3 0.411 4.376 3.960 0.008 0.000 0.300 116 G C 0.554 175.455 174.900 0.001 0.000 1.126 116 G CA -0.676 44.426 45.100 0.003 0.000 0.896 116 G HN 0.595 nan 8.290 nan 0.000 0.436 117 R N 1.984 122.485 120.500 0.001 0.000 2.104 117 R HA -0.064 4.281 4.340 0.008 0.000 0.219 117 R C 2.752 179.050 176.300 -0.003 0.000 1.150 117 R CA 1.099 57.200 56.100 0.000 0.000 0.900 117 R CB -0.362 29.939 30.300 0.001 0.000 0.804 117 R HN 0.649 nan 8.270 nan 0.000 0.448 118 R N 1.169 121.668 120.500 -0.003 0.000 2.148 118 R HA -0.098 4.246 4.340 0.008 0.000 0.227 118 R C 2.281 178.576 176.300 -0.008 0.000 1.103 118 R CA 0.906 57.003 56.100 -0.005 0.000 0.983 118 R CB -1.252 29.045 30.300 -0.005 0.000 0.874 118 R HN 0.259 nan 8.270 nan 0.000 0.451 119 L N 1.684 122.902 121.223 -0.008 0.000 2.017 119 L HA 0.026 4.371 4.340 0.008 0.000 0.208 119 L C 2.481 179.343 176.870 -0.014 0.000 1.073 119 L CA 1.977 56.810 54.840 -0.012 0.000 0.745 119 L CB -0.837 41.216 42.059 -0.010 0.000 0.894 119 L HN 0.236 nan 8.230 nan 0.000 0.432 120 A N -0.808 122.005 122.820 -0.010 0.000 1.978 120 A HA -0.230 4.095 4.320 0.008 0.000 0.220 120 A C 2.107 179.683 177.584 -0.014 0.000 1.170 120 A CA 1.907 53.937 52.037 -0.011 0.000 0.636 120 A CB -0.570 18.427 19.000 -0.007 0.000 0.810 120 A HN 0.666 nan 8.150 nan 0.000 0.448 121 E N -0.738 119.454 120.200 -0.012 0.000 2.015 121 E HA -0.182 4.172 4.350 0.008 0.000 0.191 121 E C 2.314 178.904 176.600 -0.017 0.000 0.991 121 E CA 0.942 57.334 56.400 -0.013 0.000 0.802 121 E CB -0.291 29.402 29.700 -0.010 0.000 0.759 121 E HN 0.609 nan 8.360 nan 0.000 0.447 122 R N 1.113 121.603 120.500 -0.018 0.000 2.132 122 R HA -0.214 4.130 4.340 0.008 0.000 0.233 122 R C 2.483 178.767 176.300 -0.027 0.000 1.125 122 R CA 1.914 58.002 56.100 -0.021 0.000 0.914 122 R CB -0.602 29.685 30.300 -0.022 0.000 0.845 122 R HN 0.126 nan 8.270 nan 0.000 0.431 123 I N 0.640 121.192 120.570 -0.031 0.000 2.285 123 I HA -0.378 3.796 4.170 0.008 0.000 0.253 123 I C 2.433 178.529 176.117 -0.035 0.000 1.104 123 I CA 1.511 62.788 61.300 -0.039 0.000 1.372 123 I CB -0.420 37.556 38.000 -0.039 0.000 1.057 123 I HN 0.443 nan 8.210 nan 0.000 0.431 124 A N 0.857 123.661 122.820 -0.027 0.000 1.832 124 A HA -0.135 4.189 4.320 0.008 0.000 0.214 124 A C 2.169 179.739 177.584 -0.024 0.000 1.242 124 A CA 1.171 53.193 52.037 -0.025 0.000 0.603 124 A CB -1.077 17.911 19.000 -0.019 0.000 0.902 124 A HN 0.339 nan 8.150 nan 0.000 0.455 125 L N 0.063 121.274 121.223 -0.021 0.000 2.123 125 L HA -0.262 4.083 4.340 0.008 0.000 0.217 125 L C 2.083 178.939 176.870 -0.023 0.000 1.081 125 L CA 3.145 57.973 54.840 -0.020 0.000 0.772 125 L CB -0.745 41.304 42.059 -0.017 0.000 0.890 125 L HN 0.516 nan 8.230 nan 0.000 0.437 126 E N -0.310 119.873 120.200 -0.027 0.000 2.106 126 E HA -0.126 4.228 4.350 0.008 0.000 0.192 126 E C 1.761 178.340 176.600 -0.035 0.000 0.984 126 E CA 1.666 58.047 56.400 -0.031 0.000 0.806 126 E CB -0.201 29.477 29.700 -0.036 0.000 0.750 126 E HN 0.659 nan 8.360 nan 0.000 0.458 127 L N 0.194 121.394 121.223 -0.037 0.000 2.808 127 L HA 0.231 4.576 4.340 0.008 0.000 0.246 127 L C 0.769 177.619 176.870 -0.034 0.000 1.153 127 L CA -0.331 54.485 54.840 -0.040 0.000 0.956 127 L CB -0.021 42.008 42.059 -0.049 0.000 1.270 127 L HN -0.051 nan 8.230 nan 0.000 0.528 128 K N 1.407 121.790 120.400 -0.028 0.000 2.472 128 K HA 0.117 4.441 4.320 0.008 0.000 0.280 128 K C 1.229 177.815 176.600 -0.023 0.000 1.028 128 K CA 1.129 57.402 56.287 -0.024 0.000 1.045 128 K CB 0.473 32.961 32.500 -0.020 0.000 0.902 128 K HN 0.264 nan 8.250 nan 0.000 0.478 129 G N 4.654 113.440 108.800 -0.023 0.000 2.708 129 G HA2 -0.366 3.599 3.960 0.008 0.000 0.229 129 G HA3 -0.366 3.599 3.960 0.008 0.000 0.229 129 G C 0.816 175.702 174.900 -0.023 0.000 1.236 129 G CA 0.434 45.521 45.100 -0.021 0.000 0.749 129 G HN 0.728 nan 8.290 nan 0.000 0.515 130 K N 0.614 120.998 120.400 -0.027 0.000 2.589 130 K HA 0.186 4.511 4.320 0.008 0.000 0.195 130 K C 0.546 177.126 176.600 -0.034 0.000 1.040 130 K CA 0.938 57.207 56.287 -0.030 0.000 0.950 130 K CB 0.102 32.582 32.500 -0.034 0.000 0.781 130 K HN 0.404 nan 8.250 nan 0.000 0.486 131 V N 2.405 122.299 119.914 -0.034 0.000 2.513 131 V HA 0.468 4.592 4.120 0.008 0.000 0.299 131 V C -2.452 173.624 176.094 -0.031 0.000 1.035 131 V CA -1.504 60.774 62.300 -0.038 0.000 0.889 131 V CB 1.703 33.501 31.823 -0.042 0.000 0.988 131 V HN 0.175 nan 8.190 nan 0.000 0.440 132 P HA 0.352 nan 4.420 nan 0.000 0.404 132 P C -3.049 174.242 177.300 -0.015 0.000 1.380 132 P CA -0.917 62.165 63.100 -0.029 0.000 1.468 132 P CB 3.107 34.782 31.700 -0.042 0.000 3.163 133 P HA 0.018 nan 4.420 nan 0.000 0.196 133 P C 0.274 177.602 177.300 0.046 0.000 1.065 133 P CA 0.919 64.035 63.100 0.026 0.000 0.803 133 P CB -0.398 31.325 31.700 0.037 0.000 0.673 134 H N -0.084 118.968 119.070 -0.029 0.000 3.195 134 H HA 0.237 4.797 4.556 0.007 0.000 0.241 134 H C -0.199 175.108 175.328 -0.035 0.000 1.823 134 H CA 0.076 56.106 56.048 -0.030 0.000 1.466 134 H CB -1.171 28.573 29.762 -0.030 0.000 1.819 134 H HN -0.109 nan 8.280 nan 0.000 0.575 135 L N 4.178 125.300 121.223 -0.168 0.000 3.556 135 L HA 0.129 4.474 4.340 0.008 0.000 0.346 135 L C -0.694 176.091 176.870 -0.142 0.000 1.340 135 L CA 0.202 54.941 54.840 -0.168 0.000 0.962 135 L CB 0.352 42.358 42.059 -0.089 0.000 1.384 135 L HN 0.466 nan 8.230 nan 0.000 0.615 136 L N 0.112 121.242 121.223 -0.154 0.000 2.664 136 L HA 0.617 4.962 4.340 0.008 0.000 0.233 136 L C 0.619 177.423 176.870 -0.111 0.000 1.113 136 L CA 0.635 55.413 54.840 -0.104 0.000 0.896 136 L CB -0.378 41.637 42.059 -0.073 0.000 1.163 136 L HN 0.346 nan 8.230 nan 0.000 0.497 137 A N -0.395 122.323 122.820 -0.169 0.000 2.485 137 A HA 0.606 4.930 4.320 0.008 0.000 0.285 137 A C 0.410 177.885 177.584 -0.182 0.000 1.045 137 A CA -0.125 51.828 52.037 -0.139 0.000 0.792 137 A CB 0.509 19.448 19.000 -0.101 0.000 1.307 137 A HN 0.166 nan 8.150 nan 0.000 0.406 138 G N 2.001 110.730 108.800 -0.117 0.000 2.118 138 G HA2 0.250 4.214 3.960 0.008 0.000 0.268 138 G HA3 0.250 4.214 3.960 0.008 0.000 0.268 138 G C 0.281 175.144 174.900 -0.061 0.000 1.006 138 G CA 0.678 45.723 45.100 -0.093 0.000 1.066 138 G HN 0.908 nan 8.290 nan 0.000 0.388 139 E N 1.915 122.093 120.200 -0.037 0.000 2.694 139 E HA 0.054 4.408 4.350 0.008 0.000 0.250 139 E C 0.213 176.854 176.600 0.069 0.000 0.963 139 E CA 0.565 57.044 56.400 0.131 0.000 0.949 139 E CB 0.196 30.112 29.700 0.359 0.000 0.911 139 E HN 0.482 nan 8.360 nan 0.000 0.500 140 K N 4.123 124.559 120.400 0.060 0.000 2.656 140 K HA 0.189 4.514 4.320 0.008 0.000 0.253 140 K C -1.537 175.082 176.600 0.033 0.000 1.002 140 K CA -0.686 55.623 56.287 0.036 0.000 0.880 140 K CB 1.278 33.791 32.500 0.022 0.000 1.232 140 K HN 0.280 nan 8.250 nan 0.000 0.456 141 V N 3.864 123.794 119.914 0.027 0.000 2.637 141 V HA 0.063 4.187 4.120 0.008 0.000 0.296 141 V C 0.841 176.944 176.094 0.016 0.000 1.046 141 V CA -0.094 62.217 62.300 0.019 0.000 1.066 141 V CB 1.171 33.002 31.823 0.012 0.000 0.968 141 V HN 0.837 nan 8.190 nan 0.000 0.483 142 E N 2.109 122.317 120.200 0.014 0.000 3.381 142 E HA 0.173 4.528 4.350 0.008 0.000 0.509 142 E C 0.439 177.045 176.600 0.010 0.000 0.319 142 E CA 0.234 56.641 56.400 0.012 0.000 3.013 142 E CB -0.106 29.600 29.700 0.011 0.000 2.197 142 E HN 0.697 nan 8.360 nan 0.000 0.410 143 S N -0.028 115.677 115.700 0.009 0.000 2.722 143 S HA 0.145 4.620 4.470 0.008 0.000 0.292 143 S C -0.297 174.306 174.600 0.005 0.000 1.135 143 S CA -0.663 57.541 58.200 0.008 0.000 1.003 143 S CB 1.141 64.346 63.200 0.008 0.000 1.067 143 S HN 0.336 nan 8.310 nan 0.000 0.546 144 E N 1.312 121.514 120.200 0.005 0.000 1.855 144 E HA 0.134 4.489 4.350 0.008 0.000 0.259 144 E C 1.180 177.780 176.600 0.001 0.000 1.229 144 E CA -0.248 56.153 56.400 0.002 0.000 1.042 144 E CB -0.343 29.359 29.700 0.002 0.000 1.079 144 E HN 0.691 nan 8.360 nan 0.000 0.434 145 A N 4.592 127.411 122.820 -0.000 0.000 1.985 145 A HA -0.347 3.978 4.320 0.008 0.000 0.223 145 A C 2.131 179.713 177.584 -0.004 0.000 1.189 145 A CA 2.192 54.228 52.037 -0.002 0.000 0.658 145 A CB -0.762 18.236 19.000 -0.004 0.000 0.820 145 A HN 0.771 nan 8.150 nan 0.000 0.464 146 A N -0.520 122.297 122.820 -0.006 0.000 1.827 146 A HA -0.205 4.120 4.320 0.008 0.000 0.215 146 A C 1.937 179.517 177.584 -0.006 0.000 1.212 146 A CA 2.222 54.254 52.037 -0.008 0.000 0.624 146 A CB -0.981 18.014 19.000 -0.008 0.000 0.853 146 A HN 0.603 nan 8.150 nan 0.000 0.450 147 E N -0.303 119.895 120.200 -0.003 0.000 2.065 147 E HA -0.302 4.052 4.350 0.008 0.000 0.201 147 E C 1.964 178.566 176.600 0.003 0.000 1.016 147 E CA 2.147 58.547 56.400 0.001 0.000 0.818 147 E CB -0.327 29.375 29.700 0.003 0.000 0.749 147 E HN 0.692 nan 8.360 nan 0.000 0.453 148 E N -0.306 119.896 120.200 0.004 0.000 2.136 148 E HA -0.342 4.013 4.350 0.008 0.000 0.202 148 E C 1.794 178.398 176.600 0.006 0.000 1.019 148 E CA 1.489 57.893 56.400 0.006 0.000 0.819 148 E CB -0.339 29.364 29.700 0.005 0.000 0.739 148 E HN 0.382 nan 8.360 nan 0.000 0.458 149 A N 0.549 123.369 122.820 -0.000 0.000 1.829 149 A HA -0.200 4.124 4.320 0.008 0.000 0.216 149 A C 2.408 179.992 177.584 0.000 0.000 1.207 149 A CA 2.086 54.120 52.037 -0.004 0.000 0.622 149 A CB -1.216 17.774 19.000 -0.016 0.000 0.846 149 A HN 0.212 nan 8.150 nan 0.000 0.447 150 V N 0.289 120.200 119.914 -0.004 0.000 2.223 150 V HA -0.485 3.640 4.120 0.008 0.000 0.253 150 V C 2.636 178.744 176.094 0.023 0.000 1.061 150 V CA 2.870 65.172 62.300 0.004 0.000 1.035 150 V CB -1.161 30.664 31.823 0.003 0.000 0.653 150 V HN 0.644 nan 8.190 nan 0.000 0.454 151 M N -0.418 119.195 119.600 0.021 0.000 2.146 151 M HA -0.350 4.135 4.480 0.008 0.000 0.251 151 M C 2.251 178.572 176.300 0.035 0.000 1.083 151 M CA 2.541 57.856 55.300 0.026 0.000 1.076 151 M CB -0.823 31.788 32.600 0.019 0.000 1.332 151 M HN 0.557 nan 8.290 nan 0.000 0.400 152 A N 0.336 123.176 122.820 0.034 0.000 1.832 152 A HA -0.127 4.198 4.320 0.008 0.000 0.214 152 A C 1.924 179.554 177.584 0.076 0.000 1.200 152 A CA 1.336 53.399 52.037 0.044 0.000 0.610 152 A CB -0.845 18.176 19.000 0.036 0.000 0.842 152 A HN 0.338 nan 8.150 nan 0.000 0.444 153 L N -0.064 121.210 121.223 0.084 0.000 2.030 153 L HA -0.312 4.032 4.340 0.008 0.000 0.222 153 L C 3.022 180.023 176.870 0.219 0.000 1.082 153 L CA 2.348 57.286 54.840 0.164 0.000 0.785 153 L CB -1.265 40.830 42.059 0.060 0.000 0.895 153 L HN 0.461 nan 8.230 nan 0.000 0.439 154 A N -0.914 121.984 122.820 0.130 0.000 1.859 154 A HA -0.219 4.105 4.320 0.008 0.000 0.217 154 A C 2.346 179.977 177.584 0.078 0.000 1.198 154 A CA 2.313 54.414 52.037 0.106 0.000 0.629 154 A CB -1.149 17.889 19.000 0.064 0.000 0.830 154 A HN 0.454 nan 8.150 nan 0.000 0.446 155 A N -1.183 121.673 122.820 0.060 0.000 2.225 155 A HA 0.163 4.487 4.320 0.008 0.000 0.215 155 A C 1.688 179.291 177.584 0.032 0.000 1.164 155 A CA 1.031 53.090 52.037 0.037 0.000 0.710 155 A CB -0.362 18.657 19.000 0.031 0.000 0.780 155 A HN 0.444 nan 8.150 nan 0.000 0.473 156 L N -2.173 119.088 121.223 0.063 0.000 2.607 156 L HA 0.256 4.600 4.340 0.008 0.000 0.228 156 L C 1.509 178.328 176.870 -0.085 0.000 1.123 156 L CA 0.962 55.825 54.840 0.039 0.000 0.890 156 L CB -0.436 41.706 42.059 0.139 0.000 1.103 156 L HN 0.594 nan 8.230 nan 0.000 0.468 157 G N -0.070 108.678 108.800 -0.087 0.000 1.819 157 G HA2 -0.209 3.756 3.960 0.008 0.000 0.217 157 G HA3 -0.209 3.756 3.960 0.008 0.000 0.217 157 G C -0.090 174.731 174.900 -0.133 0.000 1.982 157 G CA -0.585 44.385 45.100 -0.218 0.000 1.468 157 G HN -0.004 nan 8.290 nan 0.000 0.474 158 F N 4.009 123.960 119.950 0.001 0.000 2.140 158 F HA 0.057 4.589 4.527 0.008 0.000 0.449 158 F C 1.330 177.131 175.800 0.001 0.000 0.840 158 F CA 0.597 58.597 58.000 0.001 0.000 1.063 158 F CB 0.032 39.032 39.000 0.001 0.000 0.824 158 F HN 0.103 nan 8.300 nan 0.000 0.523 159 K N 4.640 125.137 120.400 0.160 0.000 2.484 159 K HA -0.085 4.239 4.320 0.008 0.000 0.280 159 K C 1.334 177.993 176.600 0.098 0.000 1.013 159 K CA 0.121 56.465 56.287 0.094 0.000 1.029 159 K CB 0.341 32.880 32.500 0.066 0.000 0.902 159 K HN 0.814 nan 8.250 nan 0.000 0.481 160 E N 3.266 123.508 120.200 0.071 0.000 2.237 160 E HA -0.388 3.967 4.350 0.008 0.000 0.249 160 E C 1.545 178.170 176.600 0.041 0.000 1.035 160 E CA 2.519 58.951 56.400 0.054 0.000 0.992 160 E CB -0.070 29.651 29.700 0.035 0.000 0.899 160 E HN 0.643 nan 8.360 nan 0.000 0.525 161 A N 0.541 123.380 122.820 0.030 0.000 1.894 161 A HA -0.388 3.937 4.320 0.008 0.000 0.220 161 A C 2.158 179.751 177.584 0.015 0.000 1.237 161 A CA 2.991 55.040 52.037 0.019 0.000 0.660 161 A CB -1.286 17.724 19.000 0.018 0.000 0.835 161 A HN 0.553 nan 8.150 nan 0.000 0.461 162 Q N -0.730 119.088 119.800 0.031 0.000 2.142 162 Q HA -0.238 4.107 4.340 0.008 0.000 0.213 162 Q C 2.144 178.133 176.000 -0.018 0.000 1.004 162 Q CA 2.939 58.757 55.803 0.026 0.000 0.883 162 Q CB -0.746 28.040 28.738 0.081 0.000 0.939 162 Q HN 0.693 nan 8.270 nan 0.000 0.413 163 A N 0.302 123.117 122.820 -0.009 0.000 1.854 163 A HA -0.172 4.153 4.320 0.008 0.000 0.214 163 A C 2.064 179.617 177.584 -0.052 0.000 1.192 163 A CA 1.803 53.799 52.037 -0.069 0.000 0.611 163 A CB -0.693 18.294 19.000 -0.021 0.000 0.832 163 A HN 0.541 nan 8.150 nan 0.000 0.442 164 R N -0.014 120.475 120.500 -0.019 0.000 2.073 164 R HA 0.017 4.362 4.340 0.008 0.000 0.234 164 R C 2.051 178.337 176.300 -0.022 0.000 1.134 164 R CA 1.746 57.836 56.100 -0.017 0.000 0.952 164 R CB -0.776 29.521 30.300 -0.004 0.000 0.850 164 R HN 0.277 nan 8.270 nan 0.000 0.433 165 A N 1.115 123.924 122.820 -0.019 0.000 2.139 165 A HA -0.093 4.232 4.320 0.008 0.000 0.221 165 A C 2.158 179.725 177.584 -0.029 0.000 1.159 165 A CA 1.669 53.695 52.037 -0.019 0.000 0.662 165 A CB -0.398 18.595 19.000 -0.012 0.000 0.796 165 A HN 0.473 nan 8.150 nan 0.000 0.463 166 V N -4.684 115.203 119.914 -0.045 0.000 3.605 166 V HA 0.150 4.274 4.120 0.008 0.000 0.284 166 V C 1.692 177.752 176.094 -0.056 0.000 1.386 166 V CA 0.854 63.121 62.300 -0.055 0.000 1.053 166 V CB -0.102 31.674 31.823 -0.079 0.000 0.857 166 V HN 0.080 nan 8.190 nan 0.000 0.436 167 V N 0.526 120.409 119.914 -0.051 0.000 2.346 167 V HA -0.063 4.062 4.120 0.008 0.000 0.244 167 V C 2.628 178.703 176.094 -0.032 0.000 1.037 167 V CA 1.768 64.041 62.300 -0.045 0.000 1.029 167 V CB -0.480 31.320 31.823 -0.037 0.000 0.663 167 V HN 0.401 nan 8.190 nan 0.000 0.454 168 L N 0.295 121.503 121.223 -0.026 0.000 1.970 168 L HA -0.241 4.103 4.340 0.008 0.000 0.212 168 L C 2.380 179.238 176.870 -0.020 0.000 1.071 168 L CA 2.567 57.395 54.840 -0.020 0.000 0.751 168 L CB -1.499 40.551 42.059 -0.016 0.000 0.889 168 L HN 0.411 nan 8.230 nan 0.000 0.432 169 D N -0.467 119.920 120.400 -0.023 0.000 2.228 169 D HA -0.187 4.457 4.640 0.008 0.000 0.203 169 D C 2.415 178.701 176.300 -0.023 0.000 0.988 169 D CA 0.708 54.695 54.000 -0.022 0.000 0.864 169 D CB 0.095 40.881 40.800 -0.023 0.000 0.928 169 D HN 0.220 nan 8.370 nan 0.000 0.469 170 L N -0.474 120.732 121.223 -0.028 0.000 2.095 170 L HA -0.045 4.300 4.340 0.008 0.000 0.204 170 L C 2.283 179.140 176.870 -0.023 0.000 1.080 170 L CA 0.460 55.283 54.840 -0.028 0.000 0.759 170 L CB -0.194 41.844 42.059 -0.035 0.000 0.914 170 L HN 0.139 nan 8.230 nan 0.000 0.439 171 L N -0.661 120.549 121.223 -0.021 0.000 2.275 171 L HA -0.160 4.184 4.340 0.008 0.000 0.215 171 L C 2.613 179.473 176.870 -0.016 0.000 1.119 171 L CA 0.596 55.425 54.840 -0.018 0.000 0.790 171 L CB -0.571 41.478 42.059 -0.016 0.000 0.919 171 L HN 0.251 nan 8.230 nan 0.000 0.443 172 A N 0.935 123.746 122.820 -0.016 0.000 1.819 172 A HA -0.252 4.073 4.320 0.008 0.000 0.215 172 A C 2.144 179.720 177.584 -0.014 0.000 1.226 172 A CA 1.422 53.450 52.037 -0.014 0.000 0.608 172 A CB -0.865 18.127 19.000 -0.013 0.000 0.877 172 A HN 0.526 nan 8.150 nan 0.000 0.452 173 Q N -0.920 118.872 119.800 -0.015 0.000 2.268 173 Q HA -0.158 4.187 4.340 0.008 0.000 0.210 173 Q C -0.575 175.416 176.000 -0.014 0.000 0.988 173 Q CA 1.588 57.382 55.803 -0.014 0.000 0.883 173 Q CB -0.383 28.347 28.738 -0.015 0.000 0.911 173 Q HN 0.527 nan 8.270 nan 0.000 0.430 174 N N 0.108 118.799 118.700 -0.015 0.000 2.685 174 N HA 0.184 4.929 4.740 0.008 0.000 0.252 174 N C -2.530 172.971 175.510 -0.016 0.000 1.261 174 N CA -1.131 51.910 53.050 -0.015 0.000 0.768 174 N CB 1.863 40.341 38.487 -0.016 0.000 1.304 174 N HN -0.058 nan 8.380 nan 0.000 0.536 175 P HA -0.192 nan 4.420 nan 0.000 0.216 175 P C -0.054 177.236 177.300 -0.016 0.000 1.154 175 P CA 1.580 64.670 63.100 -0.015 0.000 0.865 175 P CB 0.223 31.914 31.700 -0.015 0.000 0.789 176 K N 0.121 120.511 120.400 -0.016 0.000 2.338 176 K HA 0.554 4.879 4.320 0.008 0.000 0.290 176 K C -0.487 176.104 176.600 -0.015 0.000 1.069 176 K CA -0.468 55.809 56.287 -0.017 0.000 0.941 176 K CB 0.378 32.868 32.500 -0.017 0.000 1.023 176 K HN -0.114 nan 8.250 nan 0.000 0.477 177 A N 4.347 127.158 122.820 -0.015 0.000 2.771 177 A HA 0.173 4.497 4.320 0.008 0.000 0.301 177 A C -0.478 177.099 177.584 -0.012 0.000 1.194 177 A CA -1.114 50.914 52.037 -0.014 0.000 0.837 177 A CB 0.340 19.330 19.000 -0.016 0.000 1.438 177 A HN 0.933 nan 8.150 nan 0.000 0.436 178 R N 1.254 121.748 120.500 -0.010 0.000 2.583 178 R HA 0.354 4.698 4.340 0.008 0.000 0.274 178 R C 1.155 177.451 176.300 -0.007 0.000 0.998 178 R CA 0.365 56.461 56.100 -0.007 0.000 1.081 178 R CB 0.503 30.800 30.300 -0.005 0.000 0.940 178 R HN 0.957 nan 8.270 nan 0.000 0.413 179 A N 2.835 125.651 122.820 -0.005 0.000 1.929 179 A HA -0.361 3.964 4.320 0.008 0.000 0.221 179 A C 2.162 179.743 177.584 -0.006 0.000 1.211 179 A CA 2.144 54.177 52.037 -0.005 0.000 0.657 179 A CB -0.779 18.221 19.000 -0.001 0.000 0.827 179 A HN 0.987 nan 8.150 nan 0.000 0.462 180 Q N -0.499 119.299 119.800 -0.003 0.000 1.800 180 Q HA -0.307 4.038 4.340 0.008 0.000 0.289 180 Q C 1.636 177.632 176.000 -0.006 0.000 1.015 180 Q CA 2.408 58.211 55.803 -0.002 0.000 0.890 180 Q CB -0.460 28.278 28.738 0.000 0.000 0.958 180 Q HN 0.624 nan 8.270 nan 0.000 0.416 181 D N 0.028 120.424 120.400 -0.007 0.000 2.292 181 D HA -0.193 4.452 4.640 0.008 0.000 0.205 181 D C 1.546 177.837 176.300 -0.015 0.000 0.994 181 D CA 0.974 54.968 54.000 -0.010 0.000 0.897 181 D CB -0.043 40.751 40.800 -0.010 0.000 0.907 181 D HN 0.180 nan 8.370 nan 0.000 0.467 182 L N -0.185 121.028 121.223 -0.017 0.000 2.062 182 L HA 0.086 4.431 4.340 0.008 0.000 0.202 182 L C 1.863 178.714 176.870 -0.032 0.000 1.079 182 L CA 1.117 55.943 54.840 -0.024 0.000 0.755 182 L CB -0.619 41.427 42.059 -0.021 0.000 0.913 182 L HN 0.040 nan 8.230 nan 0.000 0.445 183 I N 0.002 120.557 120.570 -0.025 0.000 2.065 183 I HA -0.443 3.732 4.170 0.008 0.000 0.236 183 I C 2.504 178.600 176.117 -0.035 0.000 1.028 183 I CA 1.924 63.207 61.300 -0.029 0.000 1.299 183 I CB -0.384 37.611 38.000 -0.007 0.000 1.015 183 I HN 0.339 nan 8.210 nan 0.000 0.396 184 K N 0.239 120.629 120.400 -0.018 0.000 1.990 184 K HA -0.329 3.996 4.320 0.008 0.000 0.225 184 K C 1.899 178.481 176.600 -0.030 0.000 1.053 184 K CA 2.236 58.515 56.287 -0.013 0.000 0.982 184 K CB -0.766 31.731 32.500 -0.005 0.000 0.734 184 K HN 0.175 nan 8.250 nan 0.000 0.448 185 E N 0.845 121.027 120.200 -0.030 0.000 2.370 185 E HA -0.236 4.118 4.350 0.008 0.000 0.205 185 E C 1.482 178.046 176.600 -0.061 0.000 1.037 185 E CA 1.498 57.876 56.400 -0.037 0.000 0.845 185 E CB -0.193 29.488 29.700 -0.031 0.000 0.753 185 E HN 0.413 nan 8.360 nan 0.000 0.507 186 A N -0.552 122.216 122.820 -0.087 0.000 1.878 186 A HA -0.014 4.310 4.320 0.008 0.000 0.213 186 A C 1.875 179.339 177.584 -0.198 0.000 1.192 186 A CA 0.834 52.782 52.037 -0.150 0.000 0.619 186 A CB -0.395 18.497 19.000 -0.181 0.000 0.837 186 A HN 0.273 nan 8.150 nan 0.000 0.446 187 L N 0.811 121.939 121.223 -0.158 0.000 2.051 187 L HA -0.247 4.098 4.340 0.008 0.000 0.214 187 L C 2.377 179.218 176.870 -0.048 0.000 1.076 187 L CA 2.389 57.171 54.840 -0.096 0.000 0.758 187 L CB -1.146 40.928 42.059 0.025 0.000 0.890 187 L HN 0.600 nan 8.230 nan 0.000 0.433 188 K N 0.116 120.492 120.400 -0.041 0.000 2.001 188 K HA -0.237 4.087 4.320 0.008 0.000 0.214 188 K C 2.223 178.804 176.600 -0.031 0.000 1.050 188 K CA 1.911 58.184 56.287 -0.022 0.000 0.934 188 K CB -0.225 32.261 32.500 -0.023 0.000 0.718 188 K HN 0.130 nan 8.250 nan 0.000 0.443 189 R N 0.396 120.861 120.500 -0.059 0.000 2.323 189 R HA 0.084 4.429 4.340 0.008 0.000 0.198 189 R C 1.353 177.608 176.300 -0.075 0.000 0.988 189 R CA 0.171 56.237 56.100 -0.057 0.000 1.041 189 R CB 0.140 30.403 30.300 -0.061 0.000 0.926 189 R HN 0.326 nan 8.270 nan 0.000 0.476 190 L N 0.259 121.414 121.223 -0.113 0.000 2.808 190 L HA 0.230 4.575 4.340 0.008 0.000 0.246 190 L C 0.399 177.321 176.870 0.088 0.000 1.153 190 L CA -0.235 54.524 54.840 -0.134 0.000 0.956 190 L CB 0.183 41.871 42.059 -0.619 0.000 1.270 190 L HN 0.104 nan 8.230 nan 0.000 0.528 191 R N 0.000 120.542 120.500 0.071 0.000 2.786 191 R HA 0.000 4.345 4.340 0.008 0.000 0.208 191 R CA 0.000 56.163 56.100 0.106 0.000 0.921 191 R CB 0.000 30.333 30.300 0.055 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535