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 3i54_1_A DATA FIRST_RESID -5 DATA SEQUENCE LYFQSHMDEI LARAGIFQGV EPSAIAAXXX XXQPVDFPRG HTVFAEGEPG DATA SEQUENCE DRLYIIISGK VKIGRRAPDG RENLLTIMGP SDMFGELSIF DPGPRTSSAT DATA SEQUENCE TITEVRAVSM DRDALRSWIA DRPEISEQLL RVLARRLRRT NNNLADLIFT DATA SEQUENCE DVPGRVAKQL LQLAQRFGTQ EGGALRVTHD LTQEEIAQLV GASRETVNKA DATA SEQUENCE LADFAHRGWI RLEGKSVLIS DSERLARRA 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.905 176.870 0.058 0.000 1.165 -5 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 -5 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 -4 Y N -0.982 119.365 120.300 0.078 0.000 2.352 -4 Y HA -0.086 4.457 4.550 -0.012 0.000 0.292 -4 Y C 2.417 178.396 175.900 0.131 0.000 1.136 -4 Y CA 1.613 59.761 58.100 0.080 0.000 1.227 -4 Y CB 0.098 38.604 38.460 0.076 0.000 0.991 -4 Y HN 0.537 nan 8.280 nan 0.000 0.545 -3 F N 1.655 121.689 119.950 0.141 0.000 2.146 -3 F HA -0.221 4.300 4.527 -0.011 0.000 0.298 -3 F C 2.527 178.369 175.800 0.070 0.000 1.096 -3 F CA 1.776 59.829 58.000 0.089 0.000 1.275 -3 F CB -1.032 38.001 39.000 0.056 0.000 1.008 -3 F HN 0.088 nan 8.300 nan 0.000 0.480 -2 Q N 0.257 120.038 119.800 -0.031 0.000 2.112 -2 Q HA -0.218 4.115 4.340 -0.011 0.000 0.206 -2 Q C 2.492 178.415 176.000 -0.129 0.000 0.987 -2 Q CA 2.872 58.600 55.803 -0.126 0.000 0.858 -2 Q CB -1.824 26.902 28.738 -0.020 0.000 0.905 -2 Q HN 0.683 nan 8.270 nan 0.000 0.420 -1 S N -0.755 114.928 115.700 -0.028 0.000 2.345 -1 S HA 0.106 4.569 4.470 -0.011 0.000 0.219 -1 S C 2.120 176.695 174.600 -0.042 0.000 1.031 -1 S CA 2.759 60.950 58.200 -0.014 0.000 0.984 -1 S CB -1.157 62.081 63.200 0.064 0.000 0.874 -1 S HN 1.566 nan 8.310 nan 0.000 0.451 0 H N 0.224 119.277 119.070 -0.027 0.000 1.497 0 H HA -0.401 4.148 4.556 -0.011 0.000 0.099 0 H C 2.227 177.460 175.328 -0.157 0.000 1.162 0 H CA 3.195 59.201 56.048 -0.070 0.000 1.883 0 H CB -1.429 28.328 29.762 -0.007 0.000 2.239 0 H HN 0.613 nan 8.280 nan 0.000 0.955 1 M N -0.011 119.375 119.600 -0.357 0.000 2.082 1 M HA -0.174 4.300 4.480 -0.011 0.000 0.258 1 M C 2.041 178.257 176.300 -0.140 0.000 1.069 1 M CA 2.684 57.799 55.300 -0.310 0.000 1.102 1 M CB -0.337 31.982 32.600 -0.468 0.000 1.336 1 M HN 0.706 nan 8.290 nan 0.000 0.404 2 D N -0.024 120.299 120.400 -0.127 0.000 2.123 2 D HA -0.208 4.425 4.640 -0.011 0.000 0.196 2 D C 1.789 178.054 176.300 -0.058 0.000 0.992 2 D CA 1.486 55.432 54.000 -0.089 0.000 0.833 2 D CB -0.383 40.368 40.800 -0.083 0.000 0.954 2 D HN 0.552 nan 8.370 nan 0.000 0.455 3 E N 0.005 120.180 120.200 -0.043 0.000 2.038 3 E HA -0.163 4.180 4.350 -0.011 0.000 0.195 3 E C 2.033 178.643 176.600 0.016 0.000 1.000 3 E CA 0.711 57.103 56.400 -0.012 0.000 0.803 3 E CB 0.074 29.771 29.700 -0.006 0.000 0.750 3 E HN 0.084 nan 8.360 nan 0.000 0.448 4 I N 0.824 121.405 120.570 0.018 0.000 2.394 4 I HA -0.203 3.961 4.170 -0.011 0.000 0.251 4 I C 2.318 178.494 176.117 0.098 0.000 1.136 4 I CA 0.804 62.140 61.300 0.060 0.000 1.425 4 I CB -0.729 37.309 38.000 0.062 0.000 1.079 4 I HN 0.268 nan 8.210 nan 0.000 0.425 5 L N 0.853 122.126 121.223 0.084 0.000 2.202 5 L HA 0.160 4.493 4.340 -0.011 0.000 0.205 5 L C 2.505 179.506 176.870 0.219 0.000 1.083 5 L CA 1.401 56.339 54.840 0.163 0.000 0.790 5 L CB -0.811 41.307 42.059 0.099 0.000 0.942 5 L HN 0.139 nan 8.230 nan 0.000 0.452 6 A N -0.777 122.085 122.820 0.069 0.000 2.076 6 A HA -0.202 4.111 4.320 -0.011 0.000 0.220 6 A C 2.311 179.988 177.584 0.156 0.000 1.160 6 A CA 1.330 53.407 52.037 0.066 0.000 0.653 6 A CB -0.552 18.438 19.000 -0.017 0.000 0.801 6 A HN 0.406 nan 8.150 nan 0.000 0.455 7 R N -0.461 120.124 120.500 0.143 0.000 2.307 7 R HA 0.166 4.499 4.340 -0.011 0.000 0.199 7 R C 0.837 177.229 176.300 0.153 0.000 1.000 7 R CA 0.409 56.585 56.100 0.126 0.000 1.023 7 R CB -0.326 30.032 30.300 0.096 0.000 0.908 7 R HN 0.488 nan 8.270 nan 0.000 0.473 8 A N 0.114 123.072 122.820 0.229 0.000 2.477 8 A HA 0.258 4.572 4.320 -0.011 0.000 0.246 8 A C 1.448 179.070 177.584 0.065 0.000 1.078 8 A CA 0.364 52.493 52.037 0.154 0.000 0.770 8 A CB 0.446 19.545 19.000 0.165 0.000 1.011 8 A HN 0.352 nan 8.150 nan 0.000 0.494 9 G N 1.543 110.357 108.800 0.024 0.000 2.469 9 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.219 9 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.219 9 G C 1.359 176.229 174.900 -0.049 0.000 1.150 9 G CA 1.175 46.279 45.100 0.007 0.000 0.763 9 G HN 0.861 nan 8.290 nan 0.000 0.561 10 I N -0.640 119.832 120.570 -0.163 0.000 2.315 10 I HA -0.161 4.002 4.170 -0.011 0.000 0.251 10 I C 1.682 177.607 176.117 -0.320 0.000 1.125 10 I CA 1.240 62.367 61.300 -0.289 0.000 1.392 10 I CB -0.002 37.737 38.000 -0.435 0.000 1.065 10 I HN 0.250 nan 8.210 nan 0.000 0.424 11 F N -0.722 119.261 119.950 0.054 0.000 2.695 11 F HA 0.100 4.622 4.527 -0.009 0.000 0.303 11 F C 1.938 177.735 175.800 -0.005 0.000 1.091 11 F CA -0.484 57.518 58.000 0.002 0.000 1.300 11 F CB 0.018 39.011 39.000 -0.012 0.000 1.071 11 F HN -0.014 nan 8.300 nan 0.000 0.578 12 Q N 0.426 120.304 119.800 0.131 0.000 2.437 12 Q HA -0.016 4.317 4.340 -0.011 0.000 0.210 12 Q C 2.064 178.099 176.000 0.058 0.000 0.972 12 Q CA 0.953 56.807 55.803 0.085 0.000 0.903 12 Q CB -0.543 28.228 28.738 0.054 0.000 0.967 12 Q HN 0.458 nan 8.270 nan 0.000 0.486 13 G N -0.935 107.900 108.800 0.058 0.000 3.159 13 G HA2 0.284 4.237 3.960 -0.011 0.000 0.232 13 G HA3 0.284 4.237 3.960 -0.011 0.000 0.232 13 G C 0.774 175.695 174.900 0.034 0.000 1.116 13 G CA -0.063 45.059 45.100 0.036 0.000 0.767 13 G HN 0.103 nan 8.290 nan 0.000 0.547 14 V N 0.075 120.025 119.914 0.059 0.000 4.410 14 V HA 0.415 4.528 4.120 -0.011 0.000 0.268 14 V C 1.164 177.250 176.094 -0.012 0.000 1.081 14 V CA 0.185 62.497 62.300 0.019 0.000 0.733 14 V CB 0.678 32.515 31.823 0.024 0.000 1.170 14 V HN 0.259 nan 8.190 nan 0.000 0.374 15 E N -0.593 119.577 120.200 -0.051 0.000 3.387 15 E HA 0.246 4.589 4.350 -0.011 0.000 0.200 15 E C -2.044 174.516 176.600 -0.068 0.000 1.248 15 E CA -0.414 55.954 56.400 -0.053 0.000 1.240 15 E CB -0.705 28.962 29.700 -0.054 0.000 2.409 15 E HN 0.724 nan 8.360 nan 0.000 0.533 16 P HA 0.127 nan 4.420 nan 0.000 0.271 16 P C -0.031 177.174 177.300 -0.159 0.000 1.218 16 P CA 0.433 63.450 63.100 -0.140 0.000 0.780 16 P CB 1.684 33.314 31.700 -0.117 0.000 0.901 17 S N -0.026 115.533 115.700 -0.236 0.000 1.801 17 S HA -0.117 4.347 4.470 -0.011 0.000 0.248 17 S C 1.026 175.413 174.600 -0.356 0.000 1.284 17 S CA 0.561 58.546 58.200 -0.358 0.000 1.132 17 S CB -2.070 60.853 63.200 -0.462 0.000 1.420 17 S HN 0.823 nan 8.310 nan 0.000 0.604 18 A N 2.334 125.016 122.820 -0.230 0.000 2.236 18 A HA 0.392 4.705 4.320 -0.011 0.000 0.214 18 A C 1.662 179.153 177.584 -0.155 0.000 1.287 18 A CA 0.553 52.491 52.037 -0.165 0.000 0.909 18 A CB -1.270 17.667 19.000 -0.105 0.000 0.839 18 A HN 1.104 nan 8.150 nan 0.000 0.486 19 I N -3.562 116.843 120.570 -0.275 0.000 2.800 19 I HA -0.194 3.969 4.170 -0.011 0.000 0.266 19 I C 1.777 177.961 176.117 0.111 0.000 1.249 19 I CA 1.460 62.610 61.300 -0.251 0.000 1.458 19 I CB -0.769 36.682 38.000 -0.916 0.000 1.093 19 I HN 0.332 nan 8.210 nan 0.000 0.466 20 A N 0.852 123.688 122.820 0.027 0.000 1.999 20 A HA 0.626 4.939 4.320 -0.011 0.000 0.200 20 A C 1.689 179.336 177.584 0.106 0.000 1.363 20 A CA 0.474 52.534 52.037 0.039 0.000 0.844 20 A CB -0.420 18.483 19.000 -0.163 0.000 0.954 20 A HN 0.384 nan 8.150 nan 0.000 0.481 28 P HA 0.644 nan 4.420 nan 0.000 0.275 28 P C -0.398 176.885 177.300 -0.028 0.000 1.228 28 P CA -0.421 62.687 63.100 0.013 0.000 0.786 28 P CB 1.907 33.624 31.700 0.027 0.000 0.927 29 V N 2.287 122.162 119.914 -0.067 0.000 2.851 29 V HA 0.405 4.519 4.120 -0.011 0.000 0.307 29 V C -1.710 174.150 176.094 -0.390 0.000 1.129 29 V CA -0.650 61.505 62.300 -0.242 0.000 0.932 29 V CB 2.356 34.015 31.823 -0.273 0.000 1.024 29 V HN 0.402 nan 8.190 nan 0.000 0.426 30 D N 5.328 125.443 120.400 -0.474 0.000 2.362 30 D HA 0.566 5.199 4.640 -0.011 0.000 0.247 30 D C -1.131 174.831 176.300 -0.564 0.000 1.050 30 D CA 0.314 54.091 54.000 -0.372 0.000 0.839 30 D CB 1.875 42.577 40.800 -0.163 0.000 1.283 30 D HN 0.400 nan 8.370 nan 0.000 0.477 31 F N 1.777 121.683 119.950 -0.073 0.000 2.551 31 F HA 0.364 4.884 4.527 -0.012 0.000 0.316 31 F C -1.911 173.833 175.800 -0.094 0.000 1.089 31 F CA -1.960 55.935 58.000 -0.175 0.000 0.915 31 F CB 2.505 41.405 39.000 -0.168 0.000 1.186 31 F HN 0.026 nan 8.300 nan 0.000 0.456 32 P HA 0.076 nan 4.420 nan 0.000 0.274 32 P C -0.197 177.161 177.300 0.097 0.000 1.256 32 P CA -0.518 62.630 63.100 0.081 0.000 0.795 32 P CB 0.800 32.538 31.700 0.064 0.000 1.038 33 R N 0.192 120.725 120.500 0.056 0.000 2.585 33 R HA 0.318 4.651 4.340 -0.011 0.000 0.275 33 R C 1.412 177.731 176.300 0.032 0.000 1.018 33 R CA 1.008 57.126 56.100 0.031 0.000 1.072 33 R CB -1.782 28.524 30.300 0.011 0.000 0.953 33 R HN 0.999 nan 8.270 nan 0.000 0.419 34 G N 1.764 110.564 108.800 0.000 0.000 2.143 34 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.248 34 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.248 34 G C 0.058 174.949 174.900 -0.016 0.000 0.991 34 G CA 0.592 45.678 45.100 -0.023 0.000 0.689 34 G HN 0.985 nan 8.290 nan 0.000 0.522 35 H N 1.069 120.074 119.070 -0.108 0.000 2.668 35 H HA 0.403 4.952 4.556 -0.012 0.000 0.303 35 H C -0.077 175.094 175.328 -0.261 0.000 1.074 35 H CA 0.462 56.423 56.048 -0.146 0.000 1.406 35 H CB 0.645 30.333 29.762 -0.123 0.000 1.442 35 H HN 0.069 nan 8.280 nan 0.000 0.482 36 T N 6.421 120.604 114.554 -0.618 0.000 2.750 36 T HA 0.024 4.367 4.350 -0.011 0.000 0.286 36 T C 1.834 176.090 174.700 -0.739 0.000 0.911 36 T CA -0.378 61.389 62.100 -0.555 0.000 1.130 36 T CB 0.407 69.051 68.868 -0.374 0.000 0.873 36 T HN 0.452 nan 8.240 nan 0.000 0.536 37 V N 3.814 123.341 119.914 -0.646 0.000 2.307 37 V HA 0.052 4.165 4.120 -0.011 0.000 0.245 37 V C 0.521 176.466 176.094 -0.249 0.000 1.045 37 V CA 1.407 63.354 62.300 -0.588 0.000 1.024 37 V CB -0.690 30.638 31.823 -0.825 0.000 0.651 37 V HN 0.908 nan 8.190 nan 0.000 0.449 38 F N -2.225 117.630 119.950 -0.159 0.000 2.711 38 F HA 0.865 5.386 4.527 -0.010 0.000 0.313 38 F C -0.643 175.108 175.800 -0.083 0.000 1.141 38 F CA -1.564 56.392 58.000 -0.073 0.000 0.941 38 F CB 1.014 40.028 39.000 0.022 0.000 1.349 38 F HN -0.135 nan 8.300 nan 0.000 0.464 39 A N 0.540 123.510 122.820 0.250 0.000 2.337 39 A HA 0.553 4.867 4.320 -0.011 0.000 0.329 39 A C -0.453 177.234 177.584 0.172 0.000 1.146 39 A CA -0.756 51.351 52.037 0.118 0.000 0.800 39 A CB 0.958 19.981 19.000 0.038 0.000 1.220 39 A HN 0.930 nan 8.150 nan 0.000 0.472 40 E N 0.633 120.903 120.200 0.116 0.000 2.568 40 E HA 0.236 4.579 4.350 -0.011 0.000 0.262 40 E C 1.320 177.953 176.600 0.056 0.000 0.961 40 E CA 1.520 57.974 56.400 0.090 0.000 0.945 40 E CB 0.087 29.817 29.700 0.049 0.000 0.924 40 E HN 1.607 nan 8.360 nan 0.000 0.467 41 G N 3.444 112.267 108.800 0.038 0.000 2.225 41 G HA2 -0.351 3.603 3.960 -0.011 0.000 0.254 41 G HA3 -0.351 3.603 3.960 -0.011 0.000 0.254 41 G C 0.245 175.150 174.900 0.009 0.000 0.988 41 G CA 0.413 45.523 45.100 0.016 0.000 0.625 41 G HN 0.647 nan 8.290 nan 0.000 0.527 42 E N 2.060 122.272 120.200 0.019 0.000 2.390 42 E HA 0.425 4.768 4.350 -0.011 0.000 0.261 42 E C -1.885 174.698 176.600 -0.027 0.000 1.076 42 E CA -1.625 54.782 56.400 0.012 0.000 0.905 42 E CB 0.963 30.694 29.700 0.050 0.000 0.984 42 E HN 0.208 nan 8.360 nan 0.000 0.427 43 P HA 0.157 nan 4.420 nan 0.000 0.271 43 P C -0.827 176.423 177.300 -0.083 0.000 1.216 43 P CA -0.235 62.837 63.100 -0.048 0.000 0.776 43 P CB 1.086 32.769 31.700 -0.028 0.000 0.881 44 G N 0.758 109.484 108.800 -0.125 0.000 2.719 44 G HA2 0.430 4.383 3.960 -0.011 0.000 0.298 44 G HA3 0.430 4.383 3.960 -0.011 0.000 0.298 44 G C -1.186 173.614 174.900 -0.166 0.000 1.433 44 G CA -0.338 44.649 45.100 -0.187 0.000 1.034 44 G HN 0.409 nan 8.290 nan 0.000 0.517 45 D N 0.018 120.327 120.400 -0.152 0.000 2.785 45 D HA 0.210 4.843 4.640 -0.011 0.000 0.324 45 D C 0.222 176.411 176.300 -0.185 0.000 1.523 45 D CA -0.263 53.647 54.000 -0.151 0.000 0.789 45 D CB 0.218 40.954 40.800 -0.106 0.000 1.171 45 D HN 0.438 nan 8.370 nan 0.000 0.447 46 R N 0.657 121.024 120.500 -0.222 0.000 2.535 46 R HA 0.474 4.807 4.340 -0.011 0.000 0.274 46 R C -1.775 174.311 176.300 -0.358 0.000 1.090 46 R CA -0.817 55.101 56.100 -0.304 0.000 0.930 46 R CB 0.849 30.985 30.300 -0.272 0.000 1.223 46 R HN 0.101 nan 8.270 nan 0.000 0.441 47 L N 0.646 121.598 121.223 -0.452 0.000 2.313 47 L HA 0.736 5.069 4.340 -0.011 0.000 0.268 47 L C -1.472 175.017 176.870 -0.635 0.000 1.010 47 L CA -0.637 53.967 54.840 -0.393 0.000 0.814 47 L CB 1.128 43.008 42.059 -0.297 0.000 1.304 47 L HN 0.480 nan 8.230 nan 0.000 0.441 48 Y N 1.103 121.151 120.300 -0.419 0.000 2.462 48 Y HA 0.739 5.282 4.550 -0.011 0.000 0.346 48 Y C -0.456 175.254 175.900 -0.316 0.000 0.976 48 Y CA -0.658 57.179 58.100 -0.438 0.000 1.044 48 Y CB 2.140 40.071 38.460 -0.882 0.000 1.230 48 Y HN 0.477 nan 8.280 nan 0.000 0.455 49 I N 4.326 124.924 120.570 0.047 0.000 2.406 49 I HA 0.386 4.549 4.170 -0.011 0.000 0.290 49 I C -0.570 175.674 176.117 0.212 0.000 0.999 49 I CA -0.724 60.656 61.300 0.133 0.000 1.124 49 I CB 1.553 39.642 38.000 0.150 0.000 1.289 49 I HN 0.452 nan 8.210 nan 0.000 0.441 50 I N 6.247 126.981 120.570 0.274 0.000 2.556 50 I HA 0.087 4.251 4.170 -0.011 0.000 0.284 50 I C 1.020 177.266 176.117 0.214 0.000 1.114 50 I CA 0.353 61.823 61.300 0.282 0.000 1.418 50 I CB 0.983 39.167 38.000 0.307 0.000 1.394 50 I HN 0.626 nan 8.210 nan 0.000 0.552 51 I N 3.634 124.319 120.570 0.192 0.000 2.512 51 I HA -0.023 4.140 4.170 -0.011 0.000 0.247 51 I C 0.746 176.961 176.117 0.164 0.000 1.094 51 I CA 0.674 62.066 61.300 0.153 0.000 1.427 51 I CB 0.077 38.151 38.000 0.123 0.000 1.149 51 I HN 0.704 nan 8.210 nan 0.000 0.438 52 S N -0.144 115.664 115.700 0.179 0.000 2.541 52 S HA 0.790 5.253 4.470 -0.011 0.000 0.271 52 S C -0.320 174.360 174.600 0.133 0.000 1.133 52 S CA -0.141 58.154 58.200 0.158 0.000 0.876 52 S CB 2.007 65.314 63.200 0.178 0.000 1.105 52 S HN 0.667 nan 8.310 nan 0.000 0.470 53 G N 1.467 110.318 108.800 0.085 0.000 2.592 53 G HA2 0.127 4.080 3.960 -0.011 0.000 0.684 53 G HA3 0.127 4.080 3.960 -0.011 0.000 0.684 53 G C -1.582 173.323 174.900 0.009 0.000 1.291 53 G CA -0.832 44.294 45.100 0.044 0.000 0.891 53 G HN 0.860 nan 8.290 nan 0.000 0.544 54 K N -1.262 119.113 120.400 -0.042 0.000 2.435 54 K HA 0.755 5.068 4.320 -0.011 0.000 0.251 54 K C -1.035 175.501 176.600 -0.108 0.000 0.954 54 K CA -0.944 55.287 56.287 -0.093 0.000 0.820 54 K CB 3.023 35.402 32.500 -0.201 0.000 1.292 54 K HN 0.548 nan 8.250 nan 0.000 0.436 55 V N 2.415 122.233 119.914 -0.161 0.000 2.623 55 V HA 0.286 4.399 4.120 -0.011 0.000 0.304 55 V C -0.908 175.016 176.094 -0.285 0.000 1.054 55 V CA -0.954 61.164 62.300 -0.303 0.000 0.882 55 V CB 1.834 33.324 31.823 -0.556 0.000 1.002 55 V HN 0.748 nan 8.190 nan 0.000 0.424 56 K N 5.006 125.246 120.400 -0.267 0.000 2.138 56 K HA 0.708 5.021 4.320 -0.011 0.000 0.263 56 K C -1.164 175.288 176.600 -0.248 0.000 0.965 56 K CA -0.699 55.469 56.287 -0.200 0.000 0.868 56 K CB 1.998 34.414 32.500 -0.139 0.000 1.083 56 K HN 0.380 nan 8.250 nan 0.000 0.443 57 I N 2.228 122.694 120.570 -0.173 0.000 2.354 57 I HA 0.418 4.582 4.170 -0.011 0.000 0.292 57 I C 0.200 176.268 176.117 -0.082 0.000 0.989 57 I CA -0.264 60.952 61.300 -0.140 0.000 1.188 57 I CB 0.849 38.805 38.000 -0.074 0.000 1.342 57 I HN 0.972 nan 8.210 nan 0.000 0.457 58 G N 6.219 114.974 108.800 -0.075 0.000 2.659 58 G HA2 0.728 4.681 3.960 -0.011 0.000 0.296 58 G HA3 0.728 4.681 3.960 -0.011 0.000 0.296 58 G C -1.048 173.834 174.900 -0.029 0.000 1.369 58 G CA -0.755 44.312 45.100 -0.054 0.000 0.937 58 G HN 0.485 nan 8.290 nan 0.000 0.485 59 R N -0.410 120.079 120.500 -0.019 0.000 2.621 59 R HA 0.763 5.096 4.340 -0.011 0.000 0.292 59 R C 0.160 176.451 176.300 -0.015 0.000 0.969 59 R CA -0.797 55.298 56.100 -0.008 0.000 0.887 59 R CB 1.801 32.102 30.300 0.002 0.000 1.180 59 R HN 0.694 nan 8.270 nan 0.000 0.450 60 R N 1.385 121.876 120.500 -0.014 0.000 2.368 60 R HA 0.720 5.053 4.340 -0.011 0.000 0.302 60 R C -0.102 176.191 176.300 -0.011 0.000 1.002 60 R CA -0.093 55.997 56.100 -0.016 0.000 0.929 60 R CB 0.919 31.208 30.300 -0.019 0.000 1.073 60 R HN 0.790 nan 8.270 nan 0.000 0.464 61 A N 3.095 125.908 122.820 -0.013 0.000 2.272 61 A HA 0.624 4.937 4.320 -0.011 0.000 0.275 61 A C -1.226 176.352 177.584 -0.010 0.000 1.096 61 A CA -1.187 50.844 52.037 -0.010 0.000 0.822 61 A CB 0.291 19.284 19.000 -0.012 0.000 1.088 61 A HN 0.639 nan 8.150 nan 0.000 0.495 62 P HA -0.113 nan 4.420 nan 0.000 0.216 62 P C 0.922 178.217 177.300 -0.010 0.000 1.154 62 P CA 2.181 65.276 63.100 -0.008 0.000 0.865 62 P CB -0.162 31.533 31.700 -0.007 0.000 0.789 63 D N -1.843 118.551 120.400 -0.011 0.000 2.344 63 D HA 0.311 4.944 4.640 -0.011 0.000 0.242 63 D C 1.458 177.750 176.300 -0.013 0.000 1.159 63 D CA 0.550 54.543 54.000 -0.012 0.000 0.859 63 D CB -1.292 39.501 40.800 -0.012 0.000 0.925 63 D HN 0.267 nan 8.370 nan 0.000 0.510 64 G N 0.341 109.133 108.800 -0.014 0.000 2.189 64 G HA2 -0.339 3.614 3.960 -0.011 0.000 0.267 64 G HA3 -0.339 3.614 3.960 -0.011 0.000 0.267 64 G C 0.793 175.681 174.900 -0.019 0.000 0.975 64 G CA 0.471 45.562 45.100 -0.017 0.000 0.644 64 G HN 0.758 nan 8.290 nan 0.000 0.537 65 R N 0.712 121.201 120.500 -0.018 0.000 2.827 65 R HA 0.509 4.843 4.340 -0.011 0.000 0.269 65 R C 0.333 176.620 176.300 -0.021 0.000 1.048 65 R CA 0.616 56.705 56.100 -0.019 0.000 1.173 65 R CB 0.300 30.589 30.300 -0.018 0.000 1.070 65 R HN 0.622 nan 8.270 nan 0.000 0.498 66 E N 0.664 120.850 120.200 -0.023 0.000 2.393 66 E HA 0.271 4.614 4.350 -0.011 0.000 0.273 66 E C -1.168 175.418 176.600 -0.023 0.000 0.918 66 E CA -1.118 55.267 56.400 -0.025 0.000 0.773 66 E CB 1.890 31.571 29.700 -0.032 0.000 1.275 66 E HN 0.603 nan 8.360 nan 0.000 0.451 67 N N 1.226 119.913 118.700 -0.022 0.000 2.321 67 N HA 0.423 5.157 4.740 -0.011 0.000 0.290 67 N C -1.222 174.274 175.510 -0.023 0.000 1.212 67 N CA -0.702 52.336 53.050 -0.020 0.000 0.767 67 N CB 1.473 39.951 38.487 -0.014 0.000 1.494 67 N HN 0.377 nan 8.380 nan 0.000 0.479 68 L N 1.429 122.638 121.223 -0.023 0.000 2.307 68 L HA 0.391 4.724 4.340 -0.011 0.000 0.284 68 L C 1.489 178.352 176.870 -0.011 0.000 1.023 68 L CA -0.777 54.048 54.840 -0.026 0.000 0.810 68 L CB 1.867 43.907 42.059 -0.032 0.000 1.231 68 L HN 0.450 nan 8.230 nan 0.000 0.423 69 L N 0.904 122.123 121.223 -0.006 0.000 2.127 69 L HA 0.147 4.481 4.340 -0.011 0.000 0.203 69 L C 0.910 177.791 176.870 0.018 0.000 1.080 69 L CA 1.007 55.853 54.840 0.010 0.000 0.768 69 L CB 0.146 42.216 42.059 0.019 0.000 0.924 69 L HN 0.689 nan 8.230 nan 0.000 0.444 70 T N -1.329 113.233 114.554 0.013 0.000 2.718 70 T HA 0.470 4.813 4.350 -0.011 0.000 0.306 70 T C -1.810 172.904 174.700 0.022 0.000 1.485 70 T CA -0.521 61.599 62.100 0.033 0.000 0.997 70 T CB 1.554 70.453 68.868 0.052 0.000 1.504 70 T HN -0.224 nan 8.240 nan 0.000 0.497 71 I N 2.850 123.465 120.570 0.075 0.000 2.465 71 I HA 0.505 4.668 4.170 -0.011 0.000 0.291 71 I C -0.381 175.841 176.117 0.175 0.000 1.014 71 I CA -0.917 60.430 61.300 0.079 0.000 1.093 71 I CB 1.738 39.807 38.000 0.115 0.000 1.267 71 I HN 0.596 nan 8.210 nan 0.000 0.431 72 M N 4.428 124.088 119.600 0.099 0.000 2.300 72 M HA 0.592 5.065 4.480 -0.011 0.000 0.348 72 M C 0.431 176.861 176.300 0.217 0.000 1.151 72 M CA -0.323 55.090 55.300 0.189 0.000 1.046 72 M CB 1.462 34.129 32.600 0.110 0.000 1.647 72 M HN 0.745 nan 8.290 nan 0.000 0.451 73 G N 2.413 111.447 108.800 0.391 0.000 3.251 73 G HA2 0.728 4.681 3.960 -0.011 0.000 0.248 73 G HA3 0.728 4.681 3.960 -0.011 0.000 0.248 73 G C -2.987 172.094 174.900 0.302 0.000 1.320 73 G CA -1.495 43.807 45.100 0.337 0.000 0.982 73 G HN 0.344 nan 8.290 nan 0.000 0.575 74 P HA 0.035 nan 4.420 nan 0.000 0.257 74 P C 0.556 177.980 177.300 0.206 0.000 1.162 74 P CA 2.026 65.255 63.100 0.216 0.000 0.762 74 P CB 1.004 32.817 31.700 0.189 0.000 0.753 75 S N 1.045 116.860 115.700 0.192 0.000 2.765 75 S HA -0.158 4.305 4.470 -0.011 0.000 0.266 75 S C 0.115 174.820 174.600 0.175 0.000 1.302 75 S CA 0.676 58.981 58.200 0.175 0.000 1.274 75 S CB -2.273 61.016 63.200 0.148 0.000 1.559 75 S HN 0.402 nan 8.310 nan 0.000 0.658 76 D N 1.712 122.237 120.400 0.208 0.000 2.304 76 D HA 0.513 5.146 4.640 -0.011 0.000 0.247 76 D C 0.222 176.671 176.300 0.248 0.000 1.089 76 D CA 0.087 54.215 54.000 0.215 0.000 0.910 76 D CB 1.239 42.191 40.800 0.252 0.000 1.199 76 D HN 0.646 nan 8.370 nan 0.000 0.426 77 M N 3.085 122.812 119.600 0.212 0.000 2.205 77 M HA 0.452 4.925 4.480 -0.011 0.000 0.344 77 M C -1.593 174.871 176.300 0.272 0.000 1.085 77 M CA -0.661 54.739 55.300 0.166 0.000 1.001 77 M CB 0.669 33.321 32.600 0.087 0.000 1.626 77 M HN 0.338 nan 8.290 nan 0.000 0.442 78 F N 2.012 122.075 119.950 0.189 0.000 2.620 78 F HA 0.909 5.429 4.527 -0.011 0.000 0.320 78 F C 0.458 176.433 175.800 0.292 0.000 1.069 78 F CA -0.401 57.726 58.000 0.212 0.000 0.953 78 F CB 1.198 40.315 39.000 0.194 0.000 1.322 78 F HN 0.784 nan 8.300 nan 0.000 0.479 79 G N 0.829 109.883 108.800 0.423 0.000 2.141 79 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.242 79 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.242 79 G C 0.764 175.605 174.900 -0.098 0.000 0.982 79 G CA 0.392 45.609 45.100 0.196 0.000 0.662 79 G HN 1.058 nan 8.290 nan 0.000 0.527 80 E N 0.797 120.923 120.200 -0.124 0.000 2.230 80 E HA 0.049 4.392 4.350 -0.011 0.000 0.192 80 E C 2.504 178.799 176.600 -0.509 0.000 0.987 80 E CA 0.838 56.983 56.400 -0.426 0.000 0.841 80 E CB -0.586 28.901 29.700 -0.355 0.000 0.783 80 E HN 0.558 nan 8.360 nan 0.000 0.481 81 L N 1.973 123.098 121.223 -0.164 0.000 2.131 81 L HA -0.123 4.210 4.340 -0.011 0.000 0.210 81 L C 2.659 179.467 176.870 -0.102 0.000 1.092 81 L CA 1.686 56.495 54.840 -0.053 0.000 0.759 81 L CB -0.683 41.400 42.059 0.040 0.000 0.903 81 L HN 0.193 nan 8.230 nan 0.000 0.435 82 S N -0.754 114.848 115.700 -0.162 0.000 2.496 82 S HA 0.037 4.500 4.470 -0.011 0.000 0.224 82 S C 1.810 176.295 174.600 -0.192 0.000 0.996 82 S CA 0.209 58.317 58.200 -0.153 0.000 0.927 82 S CB -0.295 62.804 63.200 -0.169 0.000 0.774 82 S HN 0.344 nan 8.310 nan 0.000 0.524 83 I N 0.252 120.627 120.570 -0.324 0.000 2.233 83 I HA -0.049 4.114 4.170 -0.011 0.000 0.243 83 I C 1.747 177.742 176.117 -0.204 0.000 1.093 83 I CA 1.227 62.321 61.300 -0.343 0.000 1.380 83 I CB -0.372 37.315 38.000 -0.522 0.000 1.067 83 I HN 0.226 nan 8.210 nan 0.000 0.413 84 F N 0.329 120.258 119.950 -0.035 0.000 2.367 84 F HA -0.017 4.513 4.527 0.004 0.000 0.298 84 F C 0.901 176.690 175.800 -0.018 0.000 1.094 84 F CA 0.342 58.328 58.000 -0.022 0.000 1.409 84 F CB -0.546 38.447 39.000 -0.013 0.000 1.064 84 F HN 0.020 nan 8.300 nan 0.000 0.528 85 D N 0.215 120.691 120.400 0.127 0.000 2.412 85 D HA 0.268 4.902 4.640 -0.011 0.000 0.276 85 D C -2.856 173.451 176.300 0.012 0.000 1.196 85 D CA -2.508 51.533 54.000 0.069 0.000 0.905 85 D CB 0.672 41.516 40.800 0.072 0.000 1.081 85 D HN -0.164 nan 8.370 nan 0.000 0.502 86 P HA 0.360 nan 4.420 nan 0.000 0.260 86 P C 0.225 177.510 177.300 -0.024 0.000 1.172 86 P CA 0.425 63.510 63.100 -0.025 0.000 0.760 86 P CB 0.976 32.666 31.700 -0.016 0.000 0.773 87 G N 3.435 112.210 108.800 -0.042 0.000 2.345 87 G HA2 0.217 4.170 3.960 -0.011 0.000 0.285 87 G HA3 0.217 4.170 3.960 -0.011 0.000 0.285 87 G C -3.347 171.521 174.900 -0.052 0.000 1.297 87 G CA -0.875 44.204 45.100 -0.035 0.000 0.875 87 G HN 0.197 nan 8.290 nan 0.000 0.506 88 P HA 0.291 nan 4.420 nan 0.000 0.267 88 P C -0.188 177.077 177.300 -0.059 0.000 1.200 88 P CA -0.297 62.776 63.100 -0.046 0.000 0.772 88 P CB 0.316 32.004 31.700 -0.020 0.000 0.855 89 R N 1.719 122.167 120.500 -0.086 0.000 2.537 89 R HA 0.023 4.356 4.340 -0.011 0.000 0.281 89 R C 0.993 177.301 176.300 0.014 0.000 0.988 89 R CA 0.612 56.664 56.100 -0.080 0.000 1.077 89 R CB -1.024 29.229 30.300 -0.080 0.000 0.932 89 R HN 0.489 nan 8.270 nan 0.000 0.409 90 T N -0.150 114.426 114.554 0.037 0.000 3.088 90 T HA -0.013 4.330 4.350 -0.011 0.000 0.259 90 T C 0.585 175.329 174.700 0.073 0.000 1.122 90 T CA 0.819 62.949 62.100 0.050 0.000 1.095 90 T CB 0.049 68.945 68.868 0.048 0.000 0.930 90 T HN 0.733 nan 8.240 nan 0.000 0.508 91 S N 0.287 116.063 115.700 0.127 0.000 2.615 91 S HA 0.574 5.037 4.470 -0.011 0.000 0.269 91 S C -0.704 174.015 174.600 0.199 0.000 1.161 91 S CA -1.147 57.125 58.200 0.120 0.000 0.817 91 S CB 1.494 64.745 63.200 0.085 0.000 1.131 91 S HN 0.236 nan 8.310 nan 0.000 0.467 92 S N 0.169 115.911 115.700 0.069 0.000 2.632 92 S HA 0.808 5.271 4.470 -0.011 0.000 0.271 92 S C -0.104 174.332 174.600 -0.272 0.000 1.260 92 S CA -0.451 57.727 58.200 -0.036 0.000 1.010 92 S CB 1.010 64.158 63.200 -0.087 0.000 0.965 92 S HN 1.708 nan 8.310 nan 0.000 0.534 93 A N 1.940 124.352 122.820 -0.681 0.000 2.311 93 A HA 0.679 4.992 4.320 -0.011 0.000 0.306 93 A C -0.256 176.910 177.584 -0.697 0.000 1.189 93 A CA -0.715 50.800 52.037 -0.871 0.000 0.791 93 A CB 0.722 18.851 19.000 -1.451 0.000 1.172 93 A HN 0.785 nan 8.150 nan 0.000 0.481 94 T N 2.030 116.282 114.554 -0.503 0.000 2.848 94 T HA 0.554 4.897 4.350 -0.011 0.000 0.285 94 T C 0.310 174.818 174.700 -0.319 0.000 0.995 94 T CA -0.272 61.602 62.100 -0.376 0.000 0.970 94 T CB 1.357 70.068 68.868 -0.262 0.000 0.976 94 T HN 0.876 nan 8.240 nan 0.000 0.441 95 T N 0.402 114.800 114.554 -0.260 0.000 2.884 95 T HA 0.391 4.734 4.350 -0.011 0.000 0.298 95 T C 1.295 175.928 174.700 -0.111 0.000 0.998 95 T CA -0.705 61.295 62.100 -0.167 0.000 1.124 95 T CB 0.057 68.880 68.868 -0.076 0.000 0.931 95 T HN 0.685 nan 8.240 nan 0.000 0.531 96 I N -0.250 120.262 120.570 -0.096 0.000 4.139 96 I HA 0.286 4.450 4.170 -0.011 0.000 0.335 96 I C 0.570 176.659 176.117 -0.047 0.000 1.327 96 I CA -0.530 60.727 61.300 -0.071 0.000 1.112 96 I CB 0.136 38.089 38.000 -0.077 0.000 1.058 96 I HN 0.793 nan 8.210 nan 0.000 0.396 97 T N -1.935 112.599 114.554 -0.035 0.000 2.669 97 T HA 0.426 4.769 4.350 -0.011 0.000 0.283 97 T C -0.391 174.319 174.700 0.016 0.000 1.019 97 T CA -0.809 61.282 62.100 -0.014 0.000 1.039 97 T CB 1.579 70.434 68.868 -0.022 0.000 1.374 97 T HN 0.045 nan 8.240 nan 0.000 0.523 98 E N 0.379 120.595 120.200 0.026 0.000 2.392 98 E HA 0.470 4.814 4.350 -0.011 0.000 0.264 98 E C -0.643 176.005 176.600 0.079 0.000 1.024 98 E CA -0.286 56.145 56.400 0.052 0.000 0.903 98 E CB 0.984 30.702 29.700 0.031 0.000 0.963 98 E HN 0.484 nan 8.360 nan 0.000 0.432 99 V N 2.782 122.777 119.914 0.135 0.000 2.638 99 V HA 0.359 4.472 4.120 -0.011 0.000 0.306 99 V C 0.004 176.200 176.094 0.170 0.000 1.052 99 V CA -0.835 61.575 62.300 0.183 0.000 0.885 99 V CB 2.192 34.173 31.823 0.264 0.000 0.999 99 V HN 0.534 nan 8.190 nan 0.000 0.424 100 R N 2.655 123.251 120.500 0.160 0.000 2.460 100 R HA 0.867 5.201 4.340 -0.011 0.000 0.303 100 R C -0.583 175.827 176.300 0.183 0.000 0.968 100 R CA 0.013 56.194 56.100 0.135 0.000 0.889 100 R CB 1.710 32.120 30.300 0.183 0.000 1.123 100 R HN 0.959 nan 8.270 nan 0.000 0.455 101 A N 2.827 125.743 122.820 0.159 0.000 2.602 101 A HA 0.625 4.938 4.320 -0.011 0.000 0.290 101 A C -1.331 176.346 177.584 0.155 0.000 1.114 101 A CA -0.597 51.573 52.037 0.222 0.000 0.683 101 A CB 1.488 20.720 19.000 0.386 0.000 1.281 101 A HN 0.614 nan 8.150 nan 0.000 0.416 102 V N -1.039 118.965 119.914 0.150 0.000 2.864 102 V HA 0.983 5.096 4.120 -0.011 0.000 0.314 102 V C -0.154 175.955 176.094 0.025 0.000 1.073 102 V CA 0.071 62.422 62.300 0.085 0.000 0.956 102 V CB 1.349 33.223 31.823 0.086 0.000 1.023 102 V HN 1.935 nan 8.190 nan 0.000 0.435 103 S N 3.896 119.539 115.700 -0.095 0.000 2.661 103 S HA 0.927 5.390 4.470 -0.011 0.000 0.285 103 S C -0.725 173.692 174.600 -0.305 0.000 1.138 103 S CA -0.616 57.377 58.200 -0.345 0.000 0.855 103 S CB 2.103 64.913 63.200 -0.651 0.000 1.136 103 S HN 1.988 nan 8.310 nan 0.000 0.484 104 M N 0.548 119.909 119.600 -0.399 0.000 2.465 104 M HA 0.624 5.098 4.480 -0.011 0.000 0.284 104 M C -2.048 174.039 176.300 -0.356 0.000 1.212 104 M CA -0.679 54.402 55.300 -0.365 0.000 0.910 104 M CB 1.940 34.256 32.600 -0.472 0.000 1.725 104 M HN 0.702 nan 8.290 nan 0.000 0.477 105 D N 1.473 121.701 120.400 -0.288 0.000 2.466 105 D HA 0.326 4.959 4.640 -0.011 0.000 0.262 105 D C 0.814 176.979 176.300 -0.225 0.000 1.177 105 D CA -0.591 53.267 54.000 -0.236 0.000 1.035 105 D CB 0.863 41.562 40.800 -0.169 0.000 1.105 105 D HN 0.805 nan 8.370 nan 0.000 0.551 106 R N -0.346 120.048 120.500 -0.177 0.000 2.103 106 R HA -0.190 4.144 4.340 -0.011 0.000 0.242 106 R C 0.667 176.900 176.300 -0.110 0.000 1.142 106 R CA 1.733 57.750 56.100 -0.139 0.000 0.960 106 R CB -0.289 29.949 30.300 -0.104 0.000 0.858 106 R HN 0.507 nan 8.270 nan 0.000 0.439 107 D N 0.034 120.370 120.400 -0.106 0.000 2.103 107 D HA -0.043 4.591 4.640 -0.011 0.000 0.199 107 D C 1.803 178.038 176.300 -0.108 0.000 0.978 107 D CA 1.389 55.340 54.000 -0.080 0.000 0.829 107 D CB -0.324 40.438 40.800 -0.063 0.000 0.981 107 D HN 0.340 nan 8.370 nan 0.000 0.464 108 A N 1.159 123.873 122.820 -0.176 0.000 1.873 108 A HA -0.191 4.122 4.320 -0.011 0.000 0.218 108 A C 2.162 179.503 177.584 -0.405 0.000 1.193 108 A CA 1.319 53.188 52.037 -0.280 0.000 0.629 108 A CB -0.913 17.868 19.000 -0.364 0.000 0.826 108 A HN 0.259 nan 8.150 nan 0.000 0.447 109 L N -0.234 120.754 121.223 -0.392 0.000 2.079 109 L HA -0.127 4.206 4.340 -0.011 0.000 0.210 109 L C 2.395 179.253 176.870 -0.019 0.000 1.081 109 L CA 1.944 56.615 54.840 -0.281 0.000 0.752 109 L CB -0.602 41.347 42.059 -0.184 0.000 0.896 109 L HN 0.368 nan 8.230 nan 0.000 0.433 110 R N -1.404 119.088 120.500 -0.013 0.000 2.148 110 R HA -0.046 4.287 4.340 -0.011 0.000 0.223 110 R C 2.229 178.580 176.300 0.084 0.000 1.088 110 R CA 1.129 57.259 56.100 0.051 0.000 0.985 110 R CB -0.226 30.091 30.300 0.028 0.000 0.880 110 R HN 0.389 nan 8.270 nan 0.000 0.451 111 S N 0.146 115.896 115.700 0.083 0.000 2.343 111 S HA -0.159 4.304 4.470 -0.011 0.000 0.219 111 S C 1.297 176.058 174.600 0.268 0.000 1.033 111 S CA 1.041 59.328 58.200 0.145 0.000 1.014 111 S CB -0.319 62.967 63.200 0.142 0.000 0.915 111 S HN 0.369 nan 8.310 nan 0.000 0.435 112 W N 1.884 123.205 121.300 0.036 0.000 2.290 112 W HA -0.134 4.516 4.660 -0.017 0.000 0.318 112 W C 2.147 178.691 176.519 0.043 0.000 1.248 112 W CA 0.281 57.655 57.345 0.050 0.000 1.263 112 W CB -1.265 28.235 29.460 0.067 0.000 1.147 112 W HN 0.261 nan 8.180 nan 0.000 0.494 113 I N -0.461 120.282 120.570 0.288 0.000 2.179 113 I HA -0.316 3.847 4.170 -0.011 0.000 0.242 113 I C 2.529 178.708 176.117 0.105 0.000 1.088 113 I CA 1.527 62.925 61.300 0.162 0.000 1.357 113 I CB -1.073 37.000 38.000 0.122 0.000 1.051 113 I HN -0.083 nan 8.210 nan 0.000 0.409 114 A N 0.402 123.281 122.820 0.100 0.000 1.883 114 A HA -0.320 3.993 4.320 -0.011 0.000 0.217 114 A C 1.987 179.607 177.584 0.060 0.000 1.186 114 A CA 2.464 54.541 52.037 0.067 0.000 0.624 114 A CB -0.844 18.193 19.000 0.062 0.000 0.822 114 A HN 0.398 nan 8.150 nan 0.000 0.444 115 D N -1.031 119.415 120.400 0.077 0.000 2.123 115 D HA -0.077 4.557 4.640 -0.011 0.000 0.196 115 D C 0.842 177.159 176.300 0.028 0.000 0.992 115 D CA 1.013 55.044 54.000 0.052 0.000 0.833 115 D CB 0.051 40.890 40.800 0.065 0.000 0.954 115 D HN 0.362 nan 8.370 nan 0.000 0.455 116 R N -1.021 119.503 120.500 0.039 0.000 2.734 116 R HA 0.190 4.523 4.340 -0.011 0.000 0.268 116 R C -2.203 174.119 176.300 0.035 0.000 1.785 116 R CA -1.141 54.970 56.100 0.018 0.000 1.461 116 R CB 1.858 32.149 30.300 -0.015 0.000 1.308 116 R HN 0.035 nan 8.270 nan 0.000 0.586 117 P HA -0.224 nan 4.420 nan 0.000 0.220 117 P C 1.223 178.530 177.300 0.012 0.000 1.148 117 P CA 0.987 64.099 63.100 0.020 0.000 0.803 117 P CB 0.281 31.987 31.700 0.011 0.000 0.782 118 E N 0.366 120.573 120.200 0.011 0.000 2.273 118 E HA -0.190 4.153 4.350 -0.011 0.000 0.198 118 E C 1.809 178.417 176.600 0.014 0.000 1.002 118 E CA 1.151 57.556 56.400 0.009 0.000 0.828 118 E CB -1.183 28.522 29.700 0.009 0.000 0.747 118 E HN 0.292 nan 8.360 nan 0.000 0.491 119 I N 1.546 122.133 120.570 0.028 0.000 2.142 119 I HA -0.253 3.910 4.170 -0.011 0.000 0.240 119 I C 2.528 178.655 176.117 0.017 0.000 1.078 119 I CA 1.324 62.648 61.300 0.040 0.000 1.343 119 I CB -0.342 37.717 38.000 0.097 0.000 1.046 119 I HN 0.062 nan 8.210 nan 0.000 0.405 120 S N 0.240 115.944 115.700 0.007 0.000 2.372 120 S HA -0.312 4.151 4.470 -0.011 0.000 0.227 120 S C 1.916 176.480 174.600 -0.061 0.000 1.044 120 S CA 1.958 60.130 58.200 -0.046 0.000 1.050 120 S CB -0.423 62.750 63.200 -0.045 0.000 0.901 120 S HN 0.487 nan 8.310 nan 0.000 0.447 121 E N 0.435 120.615 120.200 -0.034 0.000 2.150 121 E HA -0.157 4.186 4.350 -0.011 0.000 0.193 121 E C 2.088 178.672 176.600 -0.028 0.000 0.985 121 E CA 0.794 57.175 56.400 -0.032 0.000 0.814 121 E CB 0.041 29.730 29.700 -0.018 0.000 0.752 121 E HN 0.346 nan 8.360 nan 0.000 0.466 122 Q N 0.170 119.959 119.800 -0.019 0.000 2.123 122 Q HA -0.087 4.246 4.340 -0.011 0.000 0.199 122 Q C 2.412 178.402 176.000 -0.018 0.000 0.966 122 Q CA 0.822 56.618 55.803 -0.012 0.000 0.845 122 Q CB -0.159 28.575 28.738 -0.006 0.000 0.907 122 Q HN 0.405 nan 8.270 nan 0.000 0.439 123 L N 0.145 121.349 121.223 -0.032 0.000 2.083 123 L HA -0.158 4.175 4.340 -0.011 0.000 0.209 123 L C 2.344 179.170 176.870 -0.073 0.000 1.083 123 L CA 0.726 55.544 54.840 -0.037 0.000 0.752 123 L CB -0.423 41.591 42.059 -0.075 0.000 0.899 123 L HN 0.161 nan 8.230 nan 0.000 0.433 124 L N -0.675 120.491 121.223 -0.095 0.000 2.141 124 L HA -0.177 4.156 4.340 -0.011 0.000 0.209 124 L C 2.831 179.680 176.870 -0.036 0.000 1.094 124 L CA 0.984 55.774 54.840 -0.083 0.000 0.763 124 L CB -0.409 41.602 42.059 -0.081 0.000 0.908 124 L HN 0.238 nan 8.230 nan 0.000 0.437 125 R N -0.110 120.376 120.500 -0.022 0.000 2.066 125 R HA -0.129 4.204 4.340 -0.011 0.000 0.232 125 R C 2.230 178.535 176.300 0.007 0.000 1.131 125 R CA 1.429 57.525 56.100 -0.006 0.000 0.955 125 R CB -0.166 30.132 30.300 -0.003 0.000 0.851 125 R HN 0.123 nan 8.270 nan 0.000 0.432 126 V N 1.607 121.530 119.914 0.016 0.000 2.287 126 V HA -0.267 3.846 4.120 -0.011 0.000 0.248 126 V C 2.454 178.576 176.094 0.047 0.000 1.053 126 V CA 1.695 64.017 62.300 0.037 0.000 1.027 126 V CB -0.397 31.458 31.823 0.053 0.000 0.646 126 V HN 0.369 nan 8.190 nan 0.000 0.447 127 L N -0.258 120.993 121.223 0.047 0.000 2.056 127 L HA -0.157 4.176 4.340 -0.011 0.000 0.207 127 L C 2.747 179.638 176.870 0.036 0.000 1.078 127 L CA 1.605 56.479 54.840 0.056 0.000 0.749 127 L CB -0.816 41.272 42.059 0.048 0.000 0.901 127 L HN 0.394 nan 8.230 nan 0.000 0.433 128 A N -0.047 122.783 122.820 0.017 0.000 1.908 128 A HA -0.248 4.066 4.320 -0.011 0.000 0.218 128 A C 2.366 179.962 177.584 0.020 0.000 1.181 128 A CA 1.643 53.688 52.037 0.013 0.000 0.627 128 A CB -0.513 18.489 19.000 0.003 0.000 0.818 128 A HN 0.316 nan 8.150 nan 0.000 0.445 129 R N -0.933 119.580 120.500 0.022 0.000 2.075 129 R HA -0.065 4.268 4.340 -0.011 0.000 0.232 129 R C 2.505 178.823 176.300 0.031 0.000 1.126 129 R CA 1.488 57.602 56.100 0.023 0.000 0.963 129 R CB -0.226 30.087 30.300 0.022 0.000 0.858 129 R HN 0.511 nan 8.270 nan 0.000 0.435 130 R N 0.086 120.611 120.500 0.042 0.000 2.092 130 R HA -0.121 4.212 4.340 -0.011 0.000 0.231 130 R C 2.199 178.526 176.300 0.045 0.000 1.119 130 R CA 0.919 57.049 56.100 0.050 0.000 0.970 130 R CB -0.367 29.974 30.300 0.069 0.000 0.864 130 R HN 0.105 nan 8.270 nan 0.000 0.440 131 L N 1.321 122.569 121.223 0.041 0.000 2.046 131 L HA -0.147 4.186 4.340 -0.011 0.000 0.208 131 L C 2.184 179.072 176.870 0.031 0.000 1.077 131 L CA 1.708 56.570 54.840 0.036 0.000 0.747 131 L CB -0.327 41.751 42.059 0.032 0.000 0.896 131 L HN 0.021 nan 8.230 nan 0.000 0.432 132 R N -1.375 119.141 120.500 0.027 0.000 2.081 132 R HA -0.140 4.193 4.340 -0.011 0.000 0.235 132 R C 2.370 178.687 176.300 0.027 0.000 1.131 132 R CA 1.460 57.575 56.100 0.024 0.000 0.960 132 R CB -0.342 29.970 30.300 0.019 0.000 0.856 132 R HN 0.257 nan 8.270 nan 0.000 0.436 133 R N -0.210 120.306 120.500 0.028 0.000 2.073 133 R HA -0.067 4.266 4.340 -0.011 0.000 0.234 133 R C 2.480 178.799 176.300 0.032 0.000 1.134 133 R CA 1.896 58.013 56.100 0.028 0.000 0.952 133 R CB -1.363 28.954 30.300 0.028 0.000 0.850 133 R HN 0.464 nan 8.270 nan 0.000 0.433 134 T N 1.368 115.943 114.554 0.035 0.000 2.833 134 T HA -0.107 4.237 4.350 -0.011 0.000 0.269 134 T C 1.635 176.356 174.700 0.034 0.000 1.054 134 T CA 1.446 63.567 62.100 0.034 0.000 1.135 134 T CB -0.380 68.510 68.868 0.037 0.000 0.869 134 T HN 0.321 nan 8.240 nan 0.000 0.466 135 N N 1.566 120.288 118.700 0.036 0.000 2.142 135 N HA -0.030 4.703 4.740 -0.011 0.000 0.186 135 N C 1.797 177.337 175.510 0.049 0.000 1.023 135 N CA 0.788 53.862 53.050 0.040 0.000 0.852 135 N CB -0.487 38.023 38.487 0.038 0.000 0.998 135 N HN 0.320 nan 8.380 nan 0.000 0.424 136 N N 1.456 120.183 118.700 0.044 0.000 2.084 136 N HA -0.074 4.659 4.740 -0.011 0.000 0.190 136 N C 1.292 176.833 175.510 0.053 0.000 1.030 136 N CA 0.739 53.819 53.050 0.050 0.000 0.849 136 N CB -0.558 37.952 38.487 0.039 0.000 1.012 136 N HN 0.269 nan 8.380 nan 0.000 0.423 137 N N 1.257 119.982 118.700 0.042 0.000 2.069 137 N HA -0.129 4.604 4.740 -0.011 0.000 0.191 137 N C 1.901 177.430 175.510 0.031 0.000 1.031 137 N CA 0.480 53.551 53.050 0.036 0.000 0.852 137 N CB -0.576 37.928 38.487 0.029 0.000 1.018 137 N HN 0.256 nan 8.380 nan 0.000 0.423 138 L N 0.619 121.859 121.223 0.029 0.000 2.046 138 L HA -0.124 4.210 4.340 -0.011 0.000 0.208 138 L C 2.127 179.007 176.870 0.016 0.000 1.077 138 L CA 1.409 56.258 54.840 0.015 0.000 0.747 138 L CB -0.279 41.791 42.059 0.018 0.000 0.896 138 L HN 0.110 nan 8.230 nan 0.000 0.432 139 A N -0.637 122.223 122.820 0.067 0.000 1.898 139 A HA -0.220 4.093 4.320 -0.011 0.000 0.216 139 A C 1.917 179.596 177.584 0.157 0.000 1.181 139 A CA 1.723 53.851 52.037 0.151 0.000 0.620 139 A CB -0.661 18.466 19.000 0.212 0.000 0.819 139 A HN 0.486 nan 8.150 nan 0.000 0.442 140 D N 0.156 120.622 120.400 0.109 0.000 2.149 140 D HA -0.140 4.493 4.640 -0.011 0.000 0.198 140 D C 1.878 178.204 176.300 0.043 0.000 0.990 140 D CA 1.024 55.080 54.000 0.093 0.000 0.839 140 D CB -0.269 40.572 40.800 0.068 0.000 0.948 140 D HN 0.451 nan 8.370 nan 0.000 0.460 141 L N 0.282 121.505 121.223 0.000 0.000 2.141 141 L HA -0.091 4.242 4.340 -0.011 0.000 0.209 141 L C 2.377 179.181 176.870 -0.109 0.000 1.094 141 L CA 0.597 55.413 54.840 -0.039 0.000 0.763 141 L CB -0.140 41.894 42.059 -0.041 0.000 0.908 141 L HN 0.030 nan 8.230 nan 0.000 0.437 142 I N -1.925 118.513 120.570 -0.219 0.000 2.480 142 I HA -0.177 3.987 4.170 -0.011 0.000 0.251 142 I C 1.479 177.267 176.117 -0.548 0.000 1.124 142 I CA 1.179 62.173 61.300 -0.510 0.000 1.444 142 I CB 0.086 37.513 38.000 -0.955 0.000 1.098 142 I HN 0.103 nan 8.210 nan 0.000 0.428 143 F N -0.455 119.503 119.950 0.014 0.000 2.789 143 F HA 0.206 4.726 4.527 -0.012 0.000 0.320 143 F C 0.866 176.678 175.800 0.019 0.000 1.079 143 F CA -0.072 57.937 58.000 0.015 0.000 1.205 143 F CB 0.047 39.055 39.000 0.013 0.000 1.046 143 F HN -0.254 nan 8.300 nan 0.000 0.586 144 T N 1.649 116.306 114.554 0.172 0.000 2.895 144 T HA 0.329 4.672 4.350 -0.011 0.000 0.283 144 T C -0.411 174.339 174.700 0.083 0.000 1.014 144 T CA -0.743 61.431 62.100 0.123 0.000 1.037 144 T CB 1.522 70.455 68.868 0.109 0.000 1.006 144 T HN 0.018 nan 8.240 nan 0.000 0.468 145 D N 1.375 121.824 120.400 0.081 0.000 2.398 145 D HA 0.109 4.742 4.640 -0.011 0.000 0.247 145 D C 1.335 177.674 176.300 0.063 0.000 1.227 145 D CA -0.679 53.359 54.000 0.064 0.000 0.980 145 D CB 0.291 41.131 40.800 0.067 0.000 1.106 145 D HN 0.166 nan 8.370 nan 0.000 0.493 146 V N 0.584 120.525 119.914 0.045 0.000 2.270 146 V HA -0.120 3.993 4.120 -0.011 0.000 0.245 146 V C -0.788 175.344 176.094 0.063 0.000 1.043 146 V CA 1.896 64.217 62.300 0.036 0.000 1.014 146 V CB -1.581 30.245 31.823 0.004 0.000 0.645 146 V HN 0.578 nan 8.190 nan 0.000 0.447 147 P HA -0.092 nan 4.420 nan 0.000 0.218 147 P C 1.714 179.203 177.300 0.314 0.000 1.149 147 P CA 1.742 64.932 63.100 0.150 0.000 0.817 147 P CB -0.326 31.450 31.700 0.127 0.000 0.785 148 G N 0.427 109.355 108.800 0.213 0.000 2.446 148 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.217 148 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.217 148 G C 1.638 176.623 174.900 0.141 0.000 1.168 148 G CA 0.524 45.727 45.100 0.171 0.000 0.771 148 G HN 0.236 nan 8.290 nan 0.000 0.551 149 R N -0.190 120.379 120.500 0.116 0.000 2.115 149 R HA 0.015 4.349 4.340 -0.011 0.000 0.230 149 R C 2.621 178.985 176.300 0.106 0.000 1.111 149 R CA 0.959 57.113 56.100 0.091 0.000 0.976 149 R CB -0.450 29.888 30.300 0.063 0.000 0.870 149 R HN 0.339 nan 8.270 nan 0.000 0.445 150 V N 1.139 121.141 119.914 0.145 0.000 2.270 150 V HA -0.212 3.901 4.120 -0.011 0.000 0.245 150 V C 2.535 178.773 176.094 0.241 0.000 1.043 150 V CA 1.962 64.366 62.300 0.173 0.000 1.014 150 V CB -0.775 31.149 31.823 0.168 0.000 0.645 150 V HN 0.355 nan 8.190 nan 0.000 0.447 151 A N 0.263 123.280 122.820 0.328 0.000 1.883 151 A HA -0.275 4.038 4.320 -0.011 0.000 0.217 151 A C 2.489 180.126 177.584 0.090 0.000 1.186 151 A CA 2.624 54.770 52.037 0.182 0.000 0.624 151 A CB -0.634 18.394 19.000 0.046 0.000 0.822 151 A HN 0.394 nan 8.150 nan 0.000 0.444 152 K N -0.841 119.611 120.400 0.086 0.000 2.026 152 K HA -0.202 4.112 4.320 -0.011 0.000 0.208 152 K C 2.364 178.996 176.600 0.054 0.000 1.048 152 K CA 2.069 58.388 56.287 0.053 0.000 0.929 152 K CB -0.687 31.846 32.500 0.055 0.000 0.713 152 K HN 0.624 nan 8.250 nan 0.000 0.439 153 Q N 0.470 120.310 119.800 0.067 0.000 2.084 153 Q HA 0.036 4.369 4.340 -0.011 0.000 0.202 153 Q C 2.137 178.178 176.000 0.068 0.000 0.978 153 Q CA 2.137 57.976 55.803 0.059 0.000 0.844 153 Q CB -0.493 28.276 28.738 0.051 0.000 0.898 153 Q HN 0.584 nan 8.270 nan 0.000 0.426 154 L N -0.553 120.722 121.223 0.087 0.000 2.042 154 L HA -0.200 4.134 4.340 -0.011 0.000 0.210 154 L C 2.203 179.123 176.870 0.082 0.000 1.076 154 L CA 1.060 55.961 54.840 0.102 0.000 0.749 154 L CB -0.390 41.748 42.059 0.131 0.000 0.893 154 L HN 0.284 nan 8.230 nan 0.000 0.432 155 L N -1.234 120.020 121.223 0.052 0.000 2.240 155 L HA -0.137 4.196 4.340 -0.011 0.000 0.211 155 L C 2.583 179.463 176.870 0.016 0.000 1.106 155 L CA 0.718 55.573 54.840 0.025 0.000 0.793 155 L CB -0.311 41.748 42.059 -0.001 0.000 0.927 155 L HN 0.287 nan 8.230 nan 0.000 0.446 156 Q N -0.014 119.799 119.800 0.022 0.000 2.079 156 Q HA -0.155 4.178 4.340 -0.011 0.000 0.200 156 Q C 2.345 178.340 176.000 -0.009 0.000 0.974 156 Q CA 1.253 57.058 55.803 0.003 0.000 0.840 156 Q CB -0.103 28.643 28.738 0.013 0.000 0.898 156 Q HN 0.489 nan 8.270 nan 0.000 0.430 157 L N 0.217 121.471 121.223 0.052 0.000 2.093 157 L HA -0.166 4.167 4.340 -0.011 0.000 0.208 157 L C 2.519 179.443 176.870 0.090 0.000 1.085 157 L CA 0.826 55.741 54.840 0.125 0.000 0.755 157 L CB -0.610 41.596 42.059 0.244 0.000 0.904 157 L HN 0.226 nan 8.230 nan 0.000 0.435 158 A N -0.153 122.713 122.820 0.076 0.000 1.908 158 A HA -0.273 4.040 4.320 -0.011 0.000 0.218 158 A C 2.217 179.797 177.584 -0.007 0.000 1.181 158 A CA 1.701 53.771 52.037 0.055 0.000 0.627 158 A CB -0.508 18.520 19.000 0.046 0.000 0.818 158 A HN 0.504 nan 8.150 nan 0.000 0.445 159 Q N -0.749 119.025 119.800 -0.044 0.000 2.112 159 Q HA -0.208 4.125 4.340 -0.011 0.000 0.206 159 Q C 2.308 178.222 176.000 -0.143 0.000 0.987 159 Q CA 1.792 57.550 55.803 -0.075 0.000 0.858 159 Q CB -0.224 28.470 28.738 -0.074 0.000 0.905 159 Q HN 0.643 nan 8.270 nan 0.000 0.420 160 R N -0.798 119.524 120.500 -0.296 0.000 2.112 160 R HA 0.054 4.387 4.340 -0.011 0.000 0.216 160 R C 0.419 176.372 176.300 -0.577 0.000 1.080 160 R CA 0.626 56.372 56.100 -0.589 0.000 0.996 160 R CB 0.427 30.081 30.300 -1.077 0.000 0.902 160 R HN 0.184 nan 8.270 nan 0.000 0.449 161 F N 0.035 120.016 119.950 0.052 0.000 2.841 161 F HA 0.388 4.909 4.527 -0.011 0.000 0.358 161 F C 0.557 176.385 175.800 0.046 0.000 1.261 161 F CA -0.966 57.065 58.000 0.052 0.000 1.233 161 F CB 0.886 39.923 39.000 0.062 0.000 1.008 161 F HN -0.138 nan 8.300 nan 0.000 0.507 162 G N 0.409 109.289 108.800 0.134 0.000 2.371 162 G HA2 0.584 4.538 3.960 -0.011 0.000 0.326 162 G HA3 0.584 4.538 3.960 -0.011 0.000 0.326 162 G C -0.530 174.416 174.900 0.077 0.000 1.127 162 G CA -0.509 44.649 45.100 0.097 0.000 0.885 162 G HN 0.112 nan 8.290 nan 0.000 0.477 163 T N -0.653 113.940 114.554 0.066 0.000 2.906 163 T HA 0.516 4.859 4.350 -0.011 0.000 0.295 163 T C -0.661 174.062 174.700 0.037 0.000 1.061 163 T CA -0.957 61.173 62.100 0.049 0.000 1.000 163 T CB 2.262 71.160 68.868 0.050 0.000 1.103 163 T HN 0.336 nan 8.240 nan 0.000 0.486 164 Q N 1.365 121.182 119.800 0.028 0.000 2.286 164 Q HA 0.317 4.650 4.340 -0.011 0.000 0.257 164 Q C -0.527 175.485 176.000 0.021 0.000 0.941 164 Q CA 0.244 56.060 55.803 0.022 0.000 0.912 164 Q CB 1.179 29.926 28.738 0.016 0.000 1.192 164 Q HN 0.729 nan 8.270 nan 0.000 0.410 165 E N 1.151 121.364 120.200 0.021 0.000 2.186 165 E HA 0.407 4.750 4.350 -0.011 0.000 0.255 165 E C 0.486 177.096 176.600 0.016 0.000 0.881 165 E CA -0.257 56.154 56.400 0.018 0.000 0.752 165 E CB 1.279 30.991 29.700 0.020 0.000 1.176 165 E HN 0.855 nan 8.360 nan 0.000 0.421 166 G N 3.116 111.924 108.800 0.013 0.000 2.698 166 G HA2 -0.425 3.529 3.960 -0.011 0.000 0.337 166 G HA3 -0.425 3.529 3.960 -0.011 0.000 0.337 166 G C 0.918 175.824 174.900 0.010 0.000 1.286 166 G CA 0.185 45.292 45.100 0.010 0.000 1.000 166 G HN 0.720 nan 8.290 nan 0.000 0.547 167 G N 0.658 109.464 108.800 0.010 0.000 3.124 167 G HA2 0.616 4.569 3.960 -0.011 0.000 0.212 167 G HA3 0.616 4.569 3.960 -0.011 0.000 0.212 167 G C 0.379 175.285 174.900 0.010 0.000 1.181 167 G CA 1.479 46.583 45.100 0.008 0.000 0.803 167 G HN 1.723 nan 8.290 nan 0.000 0.529 168 A N -0.505 122.324 122.820 0.016 0.000 2.423 168 A HA 0.772 5.086 4.320 -0.011 0.000 0.304 168 A C -1.444 176.155 177.584 0.024 0.000 1.104 168 A CA -0.686 51.364 52.037 0.021 0.000 0.757 168 A CB 1.896 20.913 19.000 0.029 0.000 1.313 168 A HN 0.241 nan 8.150 nan 0.000 0.423 169 L N 0.946 122.186 121.223 0.029 0.000 2.287 169 L HA 0.677 5.011 4.340 -0.011 0.000 0.287 169 L C 0.071 176.970 176.870 0.049 0.000 1.022 169 L CA -0.330 54.531 54.840 0.035 0.000 0.814 169 L CB 1.187 43.264 42.059 0.031 0.000 1.217 169 L HN 0.753 nan 8.230 nan 0.000 0.420 170 R N 3.997 124.526 120.500 0.049 0.000 2.265 170 R HA 0.616 4.949 4.340 -0.011 0.000 0.319 170 R C -1.708 174.634 176.300 0.071 0.000 1.006 170 R CA -0.359 55.772 56.100 0.052 0.000 0.880 170 R CB 1.070 31.392 30.300 0.038 0.000 1.077 170 R HN 0.425 nan 8.270 nan 0.000 0.454 171 V N 5.104 125.070 119.914 0.087 0.000 2.313 171 V HA 0.281 4.395 4.120 -0.011 0.000 0.278 171 V C -0.329 175.815 176.094 0.083 0.000 1.017 171 V CA -0.593 61.786 62.300 0.132 0.000 0.823 171 V CB 1.581 33.513 31.823 0.181 0.000 1.010 171 V HN 0.877 nan 8.190 nan 0.000 0.443 172 T N 4.386 118.977 114.554 0.063 0.000 3.162 172 T HA 0.168 4.511 4.350 -0.011 0.000 0.316 172 T C 1.108 175.761 174.700 -0.078 0.000 1.182 172 T CA -0.097 61.965 62.100 -0.064 0.000 1.015 172 T CB -0.282 68.562 68.868 -0.040 0.000 1.089 172 T HN 0.936 nan 8.240 nan 0.000 0.646 173 H N 0.555 119.623 119.070 -0.004 0.000 2.448 173 H HA 0.150 4.699 4.556 -0.011 0.000 0.292 173 H C 0.617 175.872 175.328 -0.122 0.000 1.035 173 H CA 0.483 56.501 56.048 -0.050 0.000 1.349 173 H CB 0.033 29.816 29.762 0.035 0.000 1.425 173 H HN 0.405 nan 8.280 nan 0.000 0.539 174 D N -0.307 120.027 120.400 -0.110 0.000 3.068 174 D HA -0.154 4.479 4.640 -0.011 0.000 0.218 174 D C -0.747 175.604 176.300 0.085 0.000 1.145 174 D CA 0.797 54.770 54.000 -0.046 0.000 0.896 174 D CB -1.512 39.228 40.800 -0.099 0.000 1.105 174 D HN 0.412 nan 8.370 nan 0.000 0.423 175 L N 0.568 121.996 121.223 0.342 0.000 2.334 175 L HA 0.409 4.742 4.340 -0.011 0.000 0.273 175 L C 1.435 178.394 176.870 0.148 0.000 1.013 175 L CA -0.677 54.272 54.840 0.181 0.000 0.816 175 L CB 1.786 43.892 42.059 0.078 0.000 1.278 175 L HN -0.032 nan 8.230 nan 0.000 0.431 176 T N -1.402 113.184 114.554 0.054 0.000 2.766 176 T HA 0.206 4.550 4.350 -0.011 0.000 0.295 176 T C 1.075 175.784 174.700 0.015 0.000 1.024 176 T CA 0.311 62.433 62.100 0.038 0.000 1.018 176 T CB 1.143 70.016 68.868 0.009 0.000 1.002 176 T HN 0.690 nan 8.240 nan 0.000 0.532 177 Q N 0.230 120.037 119.800 0.012 0.000 2.084 177 Q HA -0.103 4.230 4.340 -0.011 0.000 0.202 177 Q C 2.195 178.180 176.000 -0.025 0.000 0.978 177 Q CA 2.458 58.255 55.803 -0.010 0.000 0.844 177 Q CB -1.378 27.357 28.738 -0.005 0.000 0.898 177 Q HN 0.989 nan 8.270 nan 0.000 0.426 178 E N 0.581 120.769 120.200 -0.020 0.000 2.070 178 E HA -0.216 4.127 4.350 -0.011 0.000 0.197 178 E C 1.932 178.513 176.600 -0.031 0.000 1.004 178 E CA 2.014 58.399 56.400 -0.025 0.000 0.805 178 E CB -0.191 29.495 29.700 -0.022 0.000 0.744 178 E HN 0.817 nan 8.360 nan 0.000 0.451 179 E N -0.249 119.933 120.200 -0.031 0.000 2.110 179 E HA -0.140 4.204 4.350 -0.011 0.000 0.193 179 E C 2.241 178.810 176.600 -0.051 0.000 0.988 179 E CA 1.209 57.586 56.400 -0.038 0.000 0.804 179 E CB -0.168 29.512 29.700 -0.034 0.000 0.745 179 E HN 0.386 nan 8.360 nan 0.000 0.458 180 I N 1.066 121.594 120.570 -0.070 0.000 2.226 180 I HA -0.281 3.883 4.170 -0.011 0.000 0.245 180 I C 2.513 178.598 176.117 -0.053 0.000 1.100 180 I CA 0.981 62.227 61.300 -0.091 0.000 1.374 180 I CB -0.331 37.587 38.000 -0.136 0.000 1.057 180 I HN 0.108 nan 8.210 nan 0.000 0.413 181 A N 0.150 122.944 122.820 -0.043 0.000 1.930 181 A HA -0.230 4.084 4.320 -0.011 0.000 0.217 181 A C 2.239 179.806 177.584 -0.027 0.000 1.175 181 A CA 1.360 53.377 52.037 -0.032 0.000 0.627 181 A CB -0.548 18.433 19.000 -0.032 0.000 0.815 181 A HN 0.462 nan 8.150 nan 0.000 0.443 182 Q N -1.235 118.548 119.800 -0.029 0.000 2.170 182 Q HA -0.117 4.216 4.340 -0.011 0.000 0.203 182 Q C 1.926 177.913 176.000 -0.021 0.000 0.976 182 Q CA 1.142 56.930 55.803 -0.026 0.000 0.858 182 Q CB -0.218 28.502 28.738 -0.030 0.000 0.907 182 Q HN 0.524 nan 8.270 nan 0.000 0.433 183 L N -0.420 120.790 121.223 -0.022 0.000 2.072 183 L HA -0.097 4.236 4.340 -0.011 0.000 0.205 183 L C 1.995 178.863 176.870 -0.003 0.000 1.079 183 L CA 1.304 56.136 54.840 -0.013 0.000 0.752 183 L CB -0.243 41.806 42.059 -0.016 0.000 0.906 183 L HN -0.005 nan 8.230 nan 0.000 0.436 184 V N -0.205 119.706 119.914 -0.006 0.000 2.871 184 V HA 0.137 4.250 4.120 -0.011 0.000 0.256 184 V C 1.551 177.644 176.094 -0.000 0.000 1.082 184 V CA 0.943 63.245 62.300 0.004 0.000 1.105 184 V CB -1.028 30.798 31.823 0.005 0.000 0.713 184 V HN 0.675 nan 8.190 nan 0.000 0.473 185 G N 0.124 108.919 108.800 -0.009 0.000 2.256 185 G HA2 0.027 3.981 3.960 -0.011 0.000 0.272 185 G HA3 0.027 3.981 3.960 -0.011 0.000 0.272 185 G C -0.035 174.857 174.900 -0.013 0.000 1.076 185 G CA 0.454 45.547 45.100 -0.012 0.000 0.882 185 G HN 1.132 nan 8.290 nan 0.000 0.497 186 A N -0.816 121.995 122.820 -0.015 0.000 2.530 186 A HA 0.999 5.312 4.320 -0.011 0.000 0.288 186 A C 0.583 178.154 177.584 -0.022 0.000 1.172 186 A CA 0.512 52.539 52.037 -0.018 0.000 0.733 186 A CB 0.745 19.735 19.000 -0.015 0.000 1.320 186 A HN 1.956 nan 8.150 nan 0.000 0.419 187 S N -0.398 115.288 115.700 -0.024 0.000 2.584 187 S HA 0.223 4.686 4.470 -0.011 0.000 0.270 187 S C 1.042 175.624 174.600 -0.031 0.000 1.346 187 S CA 0.276 58.460 58.200 -0.026 0.000 1.018 187 S CB 0.724 63.908 63.200 -0.026 0.000 0.899 187 S HN 0.838 nan 8.310 nan 0.000 0.542 188 R N 0.650 121.132 120.500 -0.030 0.000 2.081 188 R HA -0.115 4.218 4.340 -0.011 0.000 0.235 188 R C 1.818 178.095 176.300 -0.038 0.000 1.131 188 R CA 1.822 57.902 56.100 -0.033 0.000 0.960 188 R CB -0.375 29.908 30.300 -0.028 0.000 0.856 188 R HN 0.830 nan 8.270 nan 0.000 0.436 189 E N -0.731 119.447 120.200 -0.038 0.000 2.072 189 E HA -0.111 4.232 4.350 -0.011 0.000 0.191 189 E C 1.898 178.465 176.600 -0.054 0.000 0.985 189 E CA 1.978 58.351 56.400 -0.044 0.000 0.801 189 E CB -0.196 29.481 29.700 -0.038 0.000 0.750 189 E HN 0.302 nan 8.360 nan 0.000 0.452 190 T N 0.093 114.617 114.554 -0.050 0.000 2.788 190 T HA -0.119 4.225 4.350 -0.011 0.000 0.268 190 T C 1.977 176.631 174.700 -0.076 0.000 1.044 190 T CA 1.157 63.223 62.100 -0.058 0.000 1.139 190 T CB -0.245 68.598 68.868 -0.042 0.000 0.867 190 T HN -0.027 nan 8.240 nan 0.000 0.454 191 V N 2.152 122.026 119.914 -0.066 0.000 2.488 191 V HA -0.085 4.028 4.120 -0.011 0.000 0.246 191 V C 2.373 178.410 176.094 -0.094 0.000 1.046 191 V CA 1.189 63.445 62.300 -0.073 0.000 1.053 191 V CB -0.538 31.256 31.823 -0.048 0.000 0.679 191 V HN 0.405 nan 8.190 nan 0.000 0.458 192 N N 0.461 119.115 118.700 -0.078 0.000 2.166 192 N HA -0.186 4.547 4.740 -0.011 0.000 0.186 192 N C 1.815 177.256 175.510 -0.115 0.000 1.019 192 N CA 1.388 54.391 53.050 -0.078 0.000 0.856 192 N CB -0.319 38.135 38.487 -0.056 0.000 0.993 192 N HN 0.478 nan 8.380 nan 0.000 0.426 193 K N 0.859 121.184 120.400 -0.125 0.000 2.026 193 K HA -0.026 4.288 4.320 -0.011 0.000 0.208 193 K C 1.930 178.379 176.600 -0.251 0.000 1.048 193 K CA 1.223 57.418 56.287 -0.153 0.000 0.929 193 K CB -0.097 32.329 32.500 -0.123 0.000 0.713 193 K HN 0.087 nan 8.250 nan 0.000 0.439 194 A N 1.589 124.223 122.820 -0.309 0.000 1.883 194 A HA -0.173 4.140 4.320 -0.011 0.000 0.217 194 A C 2.179 179.261 177.584 -0.836 0.000 1.186 194 A CA 1.526 53.198 52.037 -0.608 0.000 0.624 194 A CB -0.749 17.963 19.000 -0.480 0.000 0.822 194 A HN 0.340 nan 8.150 nan 0.000 0.444 195 L N -0.952 120.016 121.223 -0.424 0.000 2.046 195 L HA -0.207 4.126 4.340 -0.011 0.000 0.208 195 L C 3.097 179.882 176.870 -0.142 0.000 1.077 195 L CA 1.096 55.806 54.840 -0.215 0.000 0.747 195 L CB -0.512 41.514 42.059 -0.056 0.000 0.896 195 L HN 0.463 nan 8.230 nan 0.000 0.432 196 A N -0.297 122.433 122.820 -0.151 0.000 1.930 196 A HA -0.263 4.050 4.320 -0.011 0.000 0.217 196 A C 1.966 179.494 177.584 -0.094 0.000 1.175 196 A CA 1.883 53.867 52.037 -0.088 0.000 0.627 196 A CB -0.546 18.400 19.000 -0.090 0.000 0.815 196 A HN 0.449 nan 8.150 nan 0.000 0.443 197 D N -0.541 119.738 120.400 -0.201 0.000 2.092 197 D HA -0.182 4.451 4.640 -0.011 0.000 0.193 197 D C 1.736 177.955 176.300 -0.135 0.000 0.994 197 D CA 1.527 55.419 54.000 -0.181 0.000 0.828 197 D CB -0.458 40.182 40.800 -0.268 0.000 0.963 197 D HN 0.544 nan 8.370 nan 0.000 0.450 198 F N 0.393 120.191 119.950 -0.255 0.000 2.161 198 F HA -0.146 4.374 4.527 -0.012 0.000 0.300 198 F C 2.598 178.236 175.800 -0.271 0.000 1.089 198 F CA 0.507 58.285 58.000 -0.370 0.000 1.282 198 F CB -0.147 38.843 39.000 -0.016 0.000 1.010 198 F HN 0.052 nan 8.300 nan 0.000 0.485 199 A N -0.750 122.123 122.820 0.088 0.000 1.897 199 A HA -0.221 4.093 4.320 -0.011 0.000 0.215 199 A C 2.025 179.613 177.584 0.007 0.000 1.181 199 A CA 1.361 53.434 52.037 0.060 0.000 0.620 199 A CB -1.222 17.821 19.000 0.071 0.000 0.821 199 A HN 0.450 nan 8.150 nan 0.000 0.443 200 H N -0.064 118.949 119.070 -0.094 0.000 2.421 200 H HA 0.007 4.556 4.556 -0.011 0.000 0.298 200 H C 1.555 176.802 175.328 -0.135 0.000 1.087 200 H CA 1.346 57.336 56.048 -0.098 0.000 1.330 200 H CB 0.095 29.796 29.762 -0.100 0.000 1.388 200 H HN 0.416 nan 8.280 nan 0.000 0.526 201 R N -0.523 119.829 120.500 -0.246 0.000 2.310 201 R HA 0.053 4.386 4.340 -0.011 0.000 0.202 201 R C 1.186 177.335 176.300 -0.253 0.000 0.933 201 R CA 0.465 56.341 56.100 -0.374 0.000 1.054 201 R CB 0.465 30.305 30.300 -0.766 0.000 0.985 201 R HN 0.444 nan 8.270 nan 0.000 0.489 202 G N 0.198 108.919 108.800 -0.131 0.000 2.148 202 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.254 202 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.254 202 G C 0.350 175.393 174.900 0.238 0.000 0.981 202 G CA 0.180 45.307 45.100 0.044 0.000 0.670 202 G HN 0.345 nan 8.290 nan 0.000 0.528 203 W N 0.093 121.413 121.300 0.033 0.000 2.494 203 W HA 0.456 5.109 4.660 -0.011 0.000 0.286 203 W C 1.763 178.295 176.519 0.022 0.000 1.218 203 W CA 0.766 58.114 57.345 0.005 0.000 1.313 203 W CB -0.423 29.008 29.460 -0.048 0.000 1.105 203 W HN 0.605 nan 8.180 nan 0.000 0.561 204 I N -2.389 118.349 120.570 0.280 0.000 3.174 204 I HA 0.701 4.864 4.170 -0.011 0.000 0.313 204 I C -0.603 175.599 176.117 0.141 0.000 1.155 204 I CA -1.538 59.882 61.300 0.200 0.000 0.977 204 I CB 2.444 40.585 38.000 0.235 0.000 1.248 204 I HN -0.365 nan 8.210 nan 0.000 0.453 205 R N 2.741 123.310 120.500 0.116 0.000 2.575 205 R HA 0.633 4.966 4.340 -0.011 0.000 0.293 205 R C -1.575 174.779 176.300 0.091 0.000 0.983 205 R CA -0.771 55.381 56.100 0.087 0.000 0.887 205 R CB 2.378 32.717 30.300 0.064 0.000 1.184 205 R HN 0.602 nan 8.270 nan 0.000 0.445 206 L N 3.318 124.591 121.223 0.083 0.000 2.261 206 L HA 0.350 4.683 4.340 -0.011 0.000 0.289 206 L C -0.138 176.765 176.870 0.056 0.000 1.059 206 L CA 0.163 55.054 54.840 0.085 0.000 0.816 206 L CB 0.899 43.006 42.059 0.080 0.000 1.191 206 L HN 0.518 nan 8.230 nan 0.000 0.431 207 E N 3.301 123.527 120.200 0.043 0.000 2.580 207 E HA 0.415 4.758 4.350 -0.011 0.000 0.248 207 E C 0.440 177.037 176.600 -0.005 0.000 1.018 207 E CA -0.262 56.149 56.400 0.019 0.000 0.775 207 E CB 1.642 31.351 29.700 0.016 0.000 1.378 207 E HN 0.795 nan 8.360 nan 0.000 0.401 208 G N 3.071 111.870 108.800 -0.001 0.000 2.564 208 G HA2 -0.369 3.584 3.960 -0.011 0.000 0.273 208 G HA3 -0.369 3.584 3.960 -0.011 0.000 0.273 208 G C 0.071 174.952 174.900 -0.032 0.000 1.242 208 G CA -0.241 44.849 45.100 -0.017 0.000 0.951 208 G HN 0.491 nan 8.290 nan 0.000 0.564 209 K N 1.386 121.729 120.400 -0.095 0.000 3.226 209 K HA 0.412 4.725 4.320 -0.011 0.000 0.268 209 K C 0.461 176.653 176.600 -0.679 0.000 1.217 209 K CA 0.738 56.884 56.287 -0.235 0.000 1.242 209 K CB -0.107 32.317 32.500 -0.127 0.000 1.389 209 K HN 0.836 nan 8.250 nan 0.000 0.406 210 S N -1.621 113.807 115.700 -0.452 0.000 2.541 210 S HA 0.465 4.928 4.470 -0.011 0.000 0.271 210 S C -0.693 173.879 174.600 -0.047 0.000 1.133 210 S CA -0.850 57.147 58.200 -0.338 0.000 0.876 210 S CB 1.919 65.031 63.200 -0.148 0.000 1.105 210 S HN -0.074 nan 8.310 nan 0.000 0.470 211 V N 3.398 123.362 119.914 0.083 0.000 2.459 211 V HA 0.520 4.633 4.120 -0.011 0.000 0.295 211 V C -0.583 175.571 176.094 0.100 0.000 1.029 211 V CA -0.897 61.488 62.300 0.142 0.000 0.874 211 V CB 1.615 33.568 31.823 0.216 0.000 0.985 211 V HN 0.906 nan 8.190 nan 0.000 0.438 212 L N 6.749 128.025 121.223 0.087 0.000 2.257 212 L HA 0.556 4.889 4.340 -0.011 0.000 0.290 212 L C -0.430 176.493 176.870 0.089 0.000 1.044 212 L CA 0.008 54.892 54.840 0.073 0.000 0.810 212 L CB 1.036 43.129 42.059 0.056 0.000 1.193 212 L HN 0.576 nan 8.230 nan 0.000 0.425 213 I N 5.077 125.696 120.570 0.082 0.000 2.287 213 I HA 0.088 4.251 4.170 -0.011 0.000 0.290 213 I C 1.263 177.417 176.117 0.062 0.000 1.069 213 I CA -0.059 61.290 61.300 0.082 0.000 1.237 213 I CB 1.180 39.218 38.000 0.063 0.000 1.418 213 I HN 0.704 nan 8.210 nan 0.000 0.481 214 S N 2.369 118.117 115.700 0.080 0.000 2.503 214 S HA 0.073 4.536 4.470 -0.011 0.000 0.217 214 S C 0.557 175.184 174.600 0.045 0.000 0.999 214 S CA -0.069 58.169 58.200 0.063 0.000 0.914 214 S CB 0.208 63.454 63.200 0.076 0.000 0.782 214 S HN 0.616 nan 8.310 nan 0.000 0.520 215 D N 1.629 122.051 120.400 0.037 0.000 2.363 215 D HA 0.299 4.932 4.640 -0.011 0.000 0.258 215 D C 0.736 176.949 176.300 -0.146 0.000 1.259 215 D CA -0.007 53.960 54.000 -0.055 0.000 0.921 215 D CB 1.406 42.166 40.800 -0.067 0.000 1.201 215 D HN 0.208 nan 8.370 nan 0.000 0.524 216 S N 1.089 116.725 115.700 -0.107 0.000 2.428 216 S HA -0.118 4.345 4.470 -0.011 0.000 0.230 216 S C 1.910 176.399 174.600 -0.186 0.000 1.014 216 S CA 1.210 59.337 58.200 -0.121 0.000 0.957 216 S CB -0.075 63.086 63.200 -0.066 0.000 0.784 216 S HN 0.403 nan 8.310 nan 0.000 0.499 217 E N 2.423 122.511 120.200 -0.186 0.000 2.038 217 E HA -0.144 4.199 4.350 -0.011 0.000 0.195 217 E C 2.091 178.497 176.600 -0.323 0.000 1.000 217 E CA 1.569 57.847 56.400 -0.203 0.000 0.803 217 E CB -0.901 28.706 29.700 -0.156 0.000 0.750 217 E HN 0.761 nan 8.360 nan 0.000 0.448 218 R N -0.955 119.254 120.500 -0.485 0.000 2.081 218 R HA 0.016 4.349 4.340 -0.011 0.000 0.235 218 R C 2.576 178.218 176.300 -1.096 0.000 1.131 218 R CA 1.298 56.880 56.100 -0.864 0.000 0.960 218 R CB -0.457 29.106 30.300 -1.227 0.000 0.856 218 R HN 0.402 nan 8.270 nan 0.000 0.436 219 L N 0.746 121.456 121.223 -0.855 0.000 2.046 219 L HA -0.130 4.203 4.340 -0.011 0.000 0.208 219 L C 2.238 178.891 176.870 -0.361 0.000 1.077 219 L CA 1.910 56.407 54.840 -0.571 0.000 0.747 219 L CB -0.543 41.350 42.059 -0.276 0.000 0.896 219 L HN 0.145 nan 8.230 nan 0.000 0.432 220 A N -0.576 122.078 122.820 -0.277 0.000 1.902 220 A HA -0.207 4.106 4.320 -0.011 0.000 0.217 220 A C 2.369 179.853 177.584 -0.168 0.000 1.181 220 A CA 1.633 53.566 52.037 -0.175 0.000 0.623 220 A CB -0.554 18.363 19.000 -0.139 0.000 0.818 220 A HN 0.484 nan 8.150 nan 0.000 0.443 221 R N -1.340 119.026 120.500 -0.224 0.000 2.241 221 R HA -0.081 4.253 4.340 -0.011 0.000 0.224 221 R C 2.143 178.361 176.300 -0.136 0.000 1.101 221 R CA 1.322 57.318 56.100 -0.174 0.000 0.995 221 R CB -0.145 30.037 30.300 -0.197 0.000 0.870 221 R HN 0.381 nan 8.270 nan 0.000 0.463 222 R N 0.338 120.731 120.500 -0.179 0.000 2.223 222 R HA 0.155 4.488 4.340 -0.011 0.000 0.198 222 R C -0.294 176.011 176.300 0.007 0.000 0.984 222 R CA 0.937 57.007 56.100 -0.050 0.000 1.018 222 R CB 0.500 30.781 30.300 -0.033 0.000 0.945 222 R HN 0.177 nan 8.270 nan 0.000 0.479 223 A N 0.000 122.799 122.820 -0.035 0.000 2.254 223 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 223 A CA 0.000 52.039 52.037 0.003 0.000 0.836 223 A CB 0.000 19.030 19.000 0.050 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486