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 1gh0_1_T DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.090 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 F N 1.182 121.146 119.950 0.023 0.000 2.538 2 F HA 0.747 5.274 4.527 -0.000 0.000 0.325 2 F C 0.008 175.831 175.800 0.038 0.000 1.066 2 F CA -0.198 57.821 58.000 0.032 0.000 0.946 2 F CB 1.416 40.433 39.000 0.027 0.000 1.199 2 F HN 0.761 nan 8.300 nan 0.000 0.473 3 D N 0.213 120.777 120.400 0.274 0.000 2.506 3 D HA 0.540 5.180 4.640 -0.000 0.000 0.254 3 D C 0.832 177.194 176.300 0.103 0.000 1.089 3 D CA -0.541 53.561 54.000 0.170 0.000 1.050 3 D CB 0.621 41.533 40.800 0.186 0.000 1.221 3 D HN 0.523 nan 8.370 nan 0.000 0.589 4 A N -0.499 122.300 122.820 -0.034 0.000 1.917 4 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 4 A C 1.964 179.406 177.584 -0.236 0.000 1.182 4 A CA 1.416 53.330 52.037 -0.206 0.000 0.633 4 A CB -1.150 17.597 19.000 -0.422 0.000 0.819 4 A HN 0.533 nan 8.150 nan 0.000 0.448 5 F N -0.455 119.494 119.950 -0.001 0.000 2.163 5 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 5 F C 2.748 178.535 175.800 -0.021 0.000 1.094 5 F CA 1.591 59.583 58.000 -0.013 0.000 1.290 5 F CB -1.056 37.939 39.000 -0.009 0.000 1.017 5 F HN 0.072 nan 8.300 nan 0.000 0.483 6 T N -0.458 114.222 114.554 0.211 0.000 2.915 6 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 6 T C 1.948 176.582 174.700 -0.110 0.000 1.071 6 T CA 1.147 63.325 62.100 0.130 0.000 1.132 6 T CB -0.160 68.868 68.868 0.266 0.000 0.878 6 T HN -0.012 nan 8.240 nan 0.000 0.479 7 K N 1.142 121.442 120.400 -0.166 0.000 2.057 7 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 7 K C 1.935 178.337 176.600 -0.331 0.000 1.050 7 K CA 1.186 57.206 56.287 -0.444 0.000 0.935 7 K CB -0.640 31.742 32.500 -0.196 0.000 0.715 7 K HN 0.179 nan 8.250 nan 0.000 0.439 8 V N 0.024 119.841 119.914 -0.162 0.000 2.427 8 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 8 V C 2.279 178.316 176.094 -0.095 0.000 1.051 8 V CA 1.455 63.689 62.300 -0.109 0.000 1.048 8 V CB -0.316 31.474 31.823 -0.054 0.000 0.666 8 V HN 0.109 nan 8.190 nan 0.000 0.456 9 V N 1.007 120.879 119.914 -0.070 0.000 2.343 9 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 9 V C 2.809 178.858 176.094 -0.075 0.000 1.051 9 V CA 2.413 64.688 62.300 -0.042 0.000 1.036 9 V CB -0.542 31.283 31.823 0.004 0.000 0.654 9 V HN 0.767 nan 8.190 nan 0.000 0.451 10 S N -0.975 114.629 115.700 -0.161 0.000 2.423 10 S HA -0.268 4.202 4.470 -0.000 0.000 0.231 10 S C 1.912 176.428 174.600 -0.140 0.000 1.014 10 S CA 1.719 59.822 58.200 -0.162 0.000 0.965 10 S CB -0.317 62.673 63.200 -0.350 0.000 0.785 10 S HN 0.663 nan 8.310 nan 0.000 0.495 11 Q N 0.551 120.251 119.800 -0.168 0.000 2.123 11 Q HA 0.172 4.512 4.340 -0.000 0.000 0.199 11 Q C 2.538 178.501 176.000 -0.061 0.000 0.966 11 Q CA 1.298 57.036 55.803 -0.109 0.000 0.845 11 Q CB -0.455 28.216 28.738 -0.111 0.000 0.907 11 Q HN 0.779 nan 8.270 nan 0.000 0.439 12 A N 0.778 123.564 122.820 -0.055 0.000 1.898 12 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 12 A C 1.688 179.259 177.584 -0.021 0.000 1.181 12 A CA 1.844 53.862 52.037 -0.032 0.000 0.620 12 A CB -0.648 18.337 19.000 -0.025 0.000 0.819 12 A HN 0.406 nan 8.150 nan 0.000 0.442 13 D N -0.870 119.518 120.400 -0.021 0.000 2.123 13 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 13 D C 1.849 178.146 176.300 -0.004 0.000 0.992 13 D CA 1.879 55.875 54.000 -0.007 0.000 0.833 13 D CB -0.217 40.584 40.800 0.001 0.000 0.954 13 D HN 0.339 nan 8.370 nan 0.000 0.455 14 T N -0.597 113.952 114.554 -0.009 0.000 2.849 14 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 14 T C 1.694 176.392 174.700 -0.004 0.000 1.066 14 T CA 0.899 62.997 62.100 -0.003 0.000 1.130 14 T CB -0.072 68.792 68.868 -0.006 0.000 0.864 14 T HN 0.188 nan 8.240 nan 0.000 0.481 15 R N -0.245 120.251 120.500 -0.008 0.000 2.362 15 R HA 0.287 4.627 4.340 -0.000 0.000 0.227 15 R C 1.501 177.799 176.300 -0.004 0.000 0.905 15 R CA 0.295 56.391 56.100 -0.006 0.000 1.067 15 R CB 0.522 30.816 30.300 -0.010 0.000 1.078 15 R HN 0.355 nan 8.270 nan 0.000 0.516 16 G N 1.911 110.709 108.800 -0.004 0.000 2.225 16 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 16 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 16 G C -0.268 174.631 174.900 -0.003 0.000 1.024 16 G CA 0.467 45.566 45.100 -0.002 0.000 0.784 16 G HN 0.383 nan 8.290 nan 0.000 0.507 17 E N -0.703 119.494 120.200 -0.005 0.000 2.235 17 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 17 E C 0.867 177.464 176.600 -0.005 0.000 0.940 17 E CA -0.952 55.445 56.400 -0.005 0.000 0.819 17 E CB 0.908 30.604 29.700 -0.007 0.000 1.206 17 E HN 0.307 nan 8.360 nan 0.000 0.409 18 M N 1.518 121.117 119.600 -0.003 0.000 2.291 18 M HA 0.237 4.717 4.480 -0.000 0.000 0.324 18 M C -0.272 176.026 176.300 -0.002 0.000 1.148 18 M CA -0.957 54.342 55.300 -0.002 0.000 1.104 18 M CB 0.470 33.069 32.600 -0.001 0.000 1.483 18 M HN 0.296 nan 8.290 nan 0.000 0.467 19 L N 1.729 122.953 121.223 0.001 0.000 2.490 19 L HA 0.052 4.392 4.340 -0.000 0.000 0.274 19 L C 0.655 177.526 176.870 0.001 0.000 1.201 19 L CA 0.630 55.471 54.840 0.001 0.000 0.869 19 L CB 0.779 42.844 42.059 0.010 0.000 1.123 19 L HN 0.864 nan 8.230 nan 0.000 0.484 20 S N 0.887 116.586 115.700 -0.001 0.000 2.614 20 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 20 S C 1.349 175.950 174.600 0.002 0.000 1.303 20 S CA 0.021 58.220 58.200 -0.001 0.000 1.000 20 S CB 0.927 64.125 63.200 -0.004 0.000 0.935 20 S HN 0.789 nan 8.310 nan 0.000 0.551 21 T N -0.580 113.975 114.554 0.002 0.000 2.833 21 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 21 T C 1.982 176.683 174.700 0.003 0.000 1.054 21 T CA 1.080 63.182 62.100 0.004 0.000 1.135 21 T CB -1.043 67.826 68.868 0.002 0.000 0.869 21 T HN 0.897 nan 8.240 nan 0.000 0.466 22 A N 1.965 124.785 122.820 -0.000 0.000 1.877 22 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 22 A C 2.510 180.092 177.584 -0.003 0.000 1.186 22 A CA 1.615 53.651 52.037 -0.003 0.000 0.620 22 A CB -0.830 18.167 19.000 -0.005 0.000 0.822 22 A HN 0.644 nan 8.150 nan 0.000 0.443 23 Q N -0.559 119.239 119.800 -0.004 0.000 2.084 23 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 23 Q C 2.059 178.062 176.000 0.005 0.000 0.978 23 Q CA 1.563 57.363 55.803 -0.005 0.000 0.844 23 Q CB -0.346 28.388 28.738 -0.006 0.000 0.898 23 Q HN 0.731 nan 8.270 nan 0.000 0.426 24 I N 0.919 121.498 120.570 0.014 0.000 2.315 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 24 I C 1.496 177.629 176.117 0.027 0.000 1.117 24 I CA 0.867 62.184 61.300 0.029 0.000 1.404 24 I CB -0.184 37.832 38.000 0.026 0.000 1.071 24 I HN 0.137 nan 8.210 nan 0.000 0.419 25 D N 1.025 121.433 120.400 0.014 0.000 2.144 25 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 25 D C 2.262 178.565 176.300 0.005 0.000 0.978 25 D CA 1.396 55.402 54.000 0.010 0.000 0.833 25 D CB -0.068 40.734 40.800 0.004 0.000 0.961 25 D HN 0.305 nan 8.370 nan 0.000 0.470 26 A N 0.451 123.268 122.820 -0.004 0.000 1.902 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 26 A C 2.318 179.885 177.584 -0.029 0.000 1.181 26 A CA 0.857 52.883 52.037 -0.019 0.000 0.623 26 A CB -0.699 18.285 19.000 -0.028 0.000 0.818 26 A HN 0.231 nan 8.150 nan 0.000 0.443 27 L N -0.669 120.545 121.223 -0.015 0.000 2.217 27 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 27 L C 2.706 179.601 176.870 0.041 0.000 1.107 27 L CA 1.082 55.911 54.840 -0.018 0.000 0.783 27 L CB -0.303 41.798 42.059 0.071 0.000 0.919 27 L HN 0.323 nan 8.230 nan 0.000 0.442 28 S N -0.572 115.156 115.700 0.047 0.000 2.383 28 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 28 S C 1.915 176.533 174.600 0.029 0.000 1.026 28 S CA 1.115 59.345 58.200 0.051 0.000 0.981 28 S CB -0.036 63.184 63.200 0.035 0.000 0.818 28 S HN 0.464 nan 8.310 nan 0.000 0.472 29 Q N 0.607 120.411 119.800 0.007 0.000 2.016 29 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 29 Q C 2.324 178.318 176.000 -0.010 0.000 0.978 29 Q CA 1.661 57.463 55.803 -0.003 0.000 0.833 29 Q CB -0.411 28.319 28.738 -0.012 0.000 0.895 29 Q HN 0.675 nan 8.270 nan 0.000 0.427 30 M N 0.073 119.653 119.600 -0.033 0.000 2.106 30 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 30 M C 1.833 178.121 176.300 -0.021 0.000 1.068 30 M CA 1.603 56.867 55.300 -0.059 0.000 1.100 30 M CB -0.237 32.273 32.600 -0.150 0.000 1.351 30 M HN -0.029 nan 8.290 nan 0.000 0.404 31 V N 1.083 121.014 119.914 0.029 0.000 2.548 31 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 31 V C 2.863 178.983 176.094 0.043 0.000 1.055 31 V CA 1.641 63.990 62.300 0.081 0.000 1.065 31 V CB -1.318 30.590 31.823 0.142 0.000 0.681 31 V HN 0.717 nan 8.190 nan 0.000 0.462 32 A N 0.862 123.698 122.820 0.027 0.000 1.933 32 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 32 A C 1.668 179.260 177.584 0.013 0.000 1.175 32 A CA 1.649 53.697 52.037 0.018 0.000 0.628 32 A CB -0.264 18.743 19.000 0.012 0.000 0.814 32 A HN 0.756 nan 8.150 nan 0.000 0.444 33 E N 0.131 120.336 120.200 0.008 0.000 2.939 33 E HA 0.208 4.558 4.350 -0.000 0.000 0.215 33 E C 0.681 177.285 176.600 0.006 0.000 1.025 33 E CA 0.430 56.833 56.400 0.006 0.000 1.259 33 E CB 0.052 29.754 29.700 0.003 0.000 1.228 33 E HN 0.510 nan 8.360 nan 0.000 0.443 34 S N 0.355 116.060 115.700 0.008 0.000 2.428 34 S HA -0.148 4.322 4.470 -0.000 0.000 0.230 34 S C 1.508 176.114 174.600 0.010 0.000 1.014 34 S CA 0.751 58.953 58.200 0.003 0.000 0.957 34 S CB -0.471 62.733 63.200 0.007 0.000 0.784 34 S HN 0.344 nan 8.310 nan 0.000 0.499 35 N N 1.915 120.625 118.700 0.016 0.000 2.104 35 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 35 N C 1.761 177.289 175.510 0.029 0.000 1.024 35 N CA 1.479 54.542 53.050 0.023 0.000 0.853 35 N CB -0.170 38.330 38.487 0.021 0.000 1.008 35 N HN 0.513 nan 8.380 nan 0.000 0.424 36 K N 0.788 121.203 120.400 0.025 0.000 2.057 36 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 36 K C 2.116 178.740 176.600 0.040 0.000 1.049 36 K CA 0.766 57.071 56.287 0.030 0.000 0.931 36 K CB -0.109 32.405 32.500 0.023 0.000 0.714 36 K HN 0.157 nan 8.250 nan 0.000 0.440 37 R N 1.458 121.979 120.500 0.035 0.000 2.073 37 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 37 R C 2.203 178.547 176.300 0.072 0.000 1.134 37 R CA 1.242 57.370 56.100 0.048 0.000 0.952 37 R CB -0.262 30.049 30.300 0.018 0.000 0.850 37 R HN 0.131 nan 8.270 nan 0.000 0.433 38 L N 0.596 121.857 121.223 0.062 0.000 2.083 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 38 L C 2.014 178.943 176.870 0.099 0.000 1.083 38 L CA 1.145 56.045 54.840 0.099 0.000 0.752 38 L CB -0.550 41.557 42.059 0.080 0.000 0.899 38 L HN 0.295 nan 8.230 nan 0.000 0.433 39 D N -0.060 120.383 120.400 0.072 0.000 2.117 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 39 D C 2.269 178.612 176.300 0.072 0.000 0.987 39 D CA 1.765 55.803 54.000 0.064 0.000 0.829 39 D CB -0.072 40.757 40.800 0.048 0.000 0.961 39 D HN 0.313 nan 8.370 nan 0.000 0.460 40 V N -0.738 119.224 119.914 0.079 0.000 2.407 40 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 40 V C 2.384 178.541 176.094 0.105 0.000 1.055 40 V CA 1.234 63.588 62.300 0.090 0.000 1.049 40 V CB -0.959 30.922 31.823 0.097 0.000 0.662 40 V HN -0.010 nan 8.190 nan 0.000 0.455 41 V N 1.670 121.659 119.914 0.125 0.000 2.307 41 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 41 V C 2.682 178.834 176.094 0.096 0.000 1.045 41 V CA 2.682 65.064 62.300 0.137 0.000 1.024 41 V CB -1.242 30.713 31.823 0.220 0.000 0.651 41 V HN 0.712 nan 8.190 nan 0.000 0.449 42 N N 0.226 118.981 118.700 0.092 0.000 2.120 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 42 N C 1.966 177.507 175.510 0.052 0.000 1.024 42 N CA 1.619 54.708 53.050 0.065 0.000 0.852 42 N CB -0.160 38.365 38.487 0.063 0.000 1.003 42 N HN 0.373 nan 8.380 nan 0.000 0.424 43 R N -0.197 120.337 120.500 0.057 0.000 2.066 43 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 43 R C 2.257 178.587 176.300 0.051 0.000 1.131 43 R CA 1.377 57.506 56.100 0.049 0.000 0.955 43 R CB -0.356 29.974 30.300 0.050 0.000 0.851 43 R HN 0.321 nan 8.270 nan 0.000 0.432 44 I N 0.147 120.758 120.570 0.067 0.000 2.179 44 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 44 I C 2.142 178.287 176.117 0.047 0.000 1.088 44 I CA 1.418 62.763 61.300 0.075 0.000 1.357 44 I CB -0.443 37.623 38.000 0.109 0.000 1.051 44 I HN 0.193 nan 8.210 nan 0.000 0.409 45 T N -0.039 114.535 114.554 0.033 0.000 2.684 45 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 45 T C 2.028 176.734 174.700 0.010 0.000 1.036 45 T CA 1.814 63.919 62.100 0.009 0.000 1.148 45 T CB -0.233 68.637 68.868 0.003 0.000 0.863 45 T HN 0.247 nan 8.240 nan 0.000 0.436 46 S N 1.517 117.228 115.700 0.018 0.000 2.469 46 S HA -0.032 4.438 4.470 -0.000 0.000 0.238 46 S C 1.229 175.838 174.600 0.014 0.000 0.998 46 S CA 0.790 58.999 58.200 0.015 0.000 0.957 46 S CB -0.256 62.956 63.200 0.019 0.000 0.764 46 S HN 0.533 nan 8.310 nan 0.000 0.514 47 N N 0.075 118.786 118.700 0.017 0.000 2.291 47 N HA 0.415 5.155 4.740 -0.000 0.000 0.244 47 N C 1.055 176.574 175.510 0.015 0.000 1.216 47 N CA 0.311 53.370 53.050 0.015 0.000 0.879 47 N CB 0.428 38.926 38.487 0.018 0.000 1.167 47 N HN 0.224 nan 8.380 nan 0.000 0.515 48 A N 0.040 122.867 122.820 0.012 0.000 1.892 48 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 48 A C 2.276 179.865 177.584 0.008 0.000 1.188 48 A CA 1.794 53.836 52.037 0.009 0.000 0.631 48 A CB -0.664 18.332 19.000 -0.007 0.000 0.822 48 A HN 0.279 nan 8.150 nan 0.000 0.447 49 S N -0.779 114.924 115.700 0.005 0.000 2.356 49 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 49 S C 2.121 176.724 174.600 0.006 0.000 1.032 49 S CA 1.915 60.118 58.200 0.006 0.000 1.005 49 S CB -0.515 62.688 63.200 0.005 0.000 0.867 49 S HN 0.742 nan 8.310 nan 0.000 0.449 50 T N 2.545 117.102 114.554 0.004 0.000 2.708 50 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 50 T C 1.752 176.450 174.700 -0.005 0.000 1.037 50 T CA 1.226 63.326 62.100 0.001 0.000 1.146 50 T CB -0.432 68.436 68.868 0.000 0.000 0.865 50 T HN 0.319 nan 8.240 nan 0.000 0.435 51 I N 0.813 121.383 120.570 -0.001 0.000 2.163 51 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 51 I C 2.505 178.616 176.117 -0.010 0.000 1.085 51 I CA 1.099 62.396 61.300 -0.005 0.000 1.347 51 I CB -0.547 37.463 38.000 0.017 0.000 1.044 51 I HN 0.101 nan 8.210 nan 0.000 0.408 52 V N 0.859 120.773 119.914 0.001 0.000 2.270 52 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 52 V C 2.670 178.753 176.094 -0.017 0.000 1.043 52 V CA 2.237 64.535 62.300 -0.002 0.000 1.014 52 V CB -0.760 31.071 31.823 0.012 0.000 0.645 52 V HN 0.598 nan 8.190 nan 0.000 0.447 53 S N 0.760 116.457 115.700 -0.005 0.000 2.356 53 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 53 S C 1.841 176.428 174.600 -0.022 0.000 1.032 53 S CA 1.726 59.926 58.200 0.000 0.000 1.005 53 S CB -0.749 62.460 63.200 0.015 0.000 0.867 53 S HN 0.562 nan 8.310 nan 0.000 0.449 54 N N 2.780 121.464 118.700 -0.026 0.000 2.104 54 N HA 0.040 4.780 4.740 -0.000 0.000 0.190 54 N C 1.967 177.435 175.510 -0.070 0.000 1.024 54 N CA 1.616 54.643 53.050 -0.037 0.000 0.853 54 N CB -1.016 37.452 38.487 -0.032 0.000 1.008 54 N HN 0.640 nan 8.380 nan 0.000 0.424 55 A N 0.664 123.434 122.820 -0.084 0.000 1.930 55 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 55 A C 2.336 179.792 177.584 -0.213 0.000 1.175 55 A CA 1.785 53.749 52.037 -0.121 0.000 0.627 55 A CB -0.755 18.186 19.000 -0.098 0.000 0.815 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 A N -0.293 122.385 122.820 -0.237 0.000 1.873 56 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 56 A C 2.240 179.475 177.584 -0.583 0.000 1.186 56 A CA 1.704 53.444 52.037 -0.497 0.000 0.616 56 A CB -0.508 18.353 19.000 -0.232 0.000 0.823 56 A HN 0.520 nan 8.150 nan 0.000 0.442 57 R N -0.376 120.013 120.500 -0.186 0.000 2.091 57 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 57 R C 2.577 178.833 176.300 -0.075 0.000 1.136 57 R CA 1.830 57.910 56.100 -0.033 0.000 0.959 57 R CB -0.324 29.985 30.300 0.015 0.000 0.856 57 R HN 0.554 nan 8.270 nan 0.000 0.437 58 S N 0.211 115.841 115.700 -0.117 0.000 2.368 58 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 58 S C 1.906 176.433 174.600 -0.121 0.000 1.030 58 S CA 1.293 59.438 58.200 -0.092 0.000 0.999 58 S CB -0.306 62.841 63.200 -0.089 0.000 0.844 58 S HN 0.358 nan 8.310 nan 0.000 0.459 59 L N 0.791 121.865 121.223 -0.248 0.000 1.989 59 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 59 L C 1.902 178.696 176.870 -0.127 0.000 1.071 59 L CA 2.058 56.743 54.840 -0.258 0.000 0.749 59 L CB -1.099 40.696 42.059 -0.440 0.000 0.890 59 L HN 0.347 nan 8.230 nan 0.000 0.431 60 F N 0.074 120.022 119.950 -0.003 0.000 2.365 60 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 60 F C 2.486 178.286 175.800 0.000 0.000 1.090 60 F CA 0.622 58.623 58.000 0.001 0.000 1.408 60 F CB -1.680 37.324 39.000 0.006 0.000 1.060 60 F HN 0.229 nan 8.300 nan 0.000 0.534 61 A N -0.264 122.638 122.820 0.137 0.000 1.930 61 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 61 A C 2.140 179.754 177.584 0.051 0.000 1.176 61 A CA 1.186 53.271 52.037 0.080 0.000 0.632 61 A CB -0.529 18.497 19.000 0.044 0.000 0.819 61 A HN 0.360 nan 8.150 nan 0.000 0.445 62 E N -0.528 119.691 120.200 0.032 0.000 2.230 62 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 62 E C 0.175 176.794 176.600 0.032 0.000 0.987 62 E CA 0.560 56.971 56.400 0.018 0.000 0.841 62 E CB 0.107 29.804 29.700 -0.005 0.000 0.783 62 E HN 0.641 nan 8.360 nan 0.000 0.481 63 Q N 0.453 120.290 119.800 0.061 0.000 2.907 63 Q HA 0.138 4.478 4.340 -0.000 0.000 0.262 63 Q C -2.138 173.924 176.000 0.103 0.000 0.997 63 Q CA -1.445 54.400 55.803 0.070 0.000 0.797 63 Q CB 1.415 30.194 28.738 0.068 0.000 1.228 63 Q HN 0.084 nan 8.270 nan 0.000 0.466 64 P HA -0.260 nan 4.420 nan 0.000 0.220 64 P C 1.301 178.618 177.300 0.027 0.000 1.148 64 P CA 1.212 64.346 63.100 0.056 0.000 0.803 64 P CB 0.291 32.011 31.700 0.033 0.000 0.782 65 Q N 0.372 120.186 119.800 0.022 0.000 2.297 65 Q HA -0.135 4.205 4.340 -0.000 0.000 0.208 65 Q C 2.070 178.073 176.000 0.004 0.000 0.981 65 Q CA 1.247 57.052 55.803 0.002 0.000 0.876 65 Q CB -1.308 27.432 28.738 0.004 0.000 0.921 65 Q HN 0.304 nan 8.270 nan 0.000 0.446 66 L N 0.923 122.167 121.223 0.036 0.000 2.093 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 66 L C 2.484 179.331 176.870 -0.038 0.000 1.085 66 L CA 1.342 56.204 54.840 0.036 0.000 0.755 66 L CB -0.383 41.764 42.059 0.147 0.000 0.904 66 L HN 0.312 nan 8.230 nan 0.000 0.435 67 I N -3.230 117.293 120.570 -0.079 0.000 3.883 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.326 67 I C 1.023 177.126 176.117 -0.025 0.000 1.283 67 I CA -0.432 60.798 61.300 -0.116 0.000 1.161 67 I CB -0.236 37.624 38.000 -0.234 0.000 1.012 67 I HN -0.047 nan 8.210 nan 0.000 0.421 68 A N 2.257 125.041 122.820 -0.060 0.000 2.371 68 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 68 A C -2.320 175.066 177.584 -0.329 0.000 1.089 68 A CA -1.284 50.671 52.037 -0.137 0.000 0.794 68 A CB -0.495 18.441 19.000 -0.108 0.000 1.029 68 A HN 0.076 nan 8.150 nan 0.000 0.488 69 P HA 0.122 nan 4.420 nan 0.000 0.261 69 P C 1.056 177.996 177.300 -0.600 0.000 1.165 69 P CA 2.289 64.627 63.100 -1.271 0.000 0.759 69 P CB 0.346 31.568 31.700 -0.797 0.000 0.772 70 G N 1.855 110.403 108.800 -0.420 0.000 2.199 70 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.254 70 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.254 70 G C 0.658 175.549 174.900 -0.015 0.000 0.982 70 G CA -0.107 44.938 45.100 -0.091 0.000 0.632 70 G HN 0.886 nan 8.290 nan 0.000 0.529 74 Y N 2.457 122.686 120.300 -0.118 0.000 2.301 74 Y HA 0.498 5.048 4.550 -0.000 0.000 0.325 74 Y C 0.652 176.508 175.900 -0.073 0.000 1.203 74 Y CA 1.009 59.047 58.100 -0.104 0.000 1.255 74 Y CB 0.816 39.230 38.460 -0.076 0.000 1.232 74 Y HN 1.372 nan 8.280 nan 0.000 0.501 75 T N 1.079 115.081 114.554 -0.920 0.000 0.541 75 T HA -0.166 4.184 4.350 -0.000 0.000 0.774 75 T C 0.416 174.923 174.700 -0.321 0.000 0.992 75 T CA 0.028 61.713 62.100 -0.693 0.000 4.077 75 T CB -1.672 66.890 68.868 -0.509 0.000 2.303 75 T HN 0.803 nan 8.240 nan 0.000 0.398 76 S N 1.369 116.929 115.700 -0.233 0.000 2.370 76 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 76 S C 2.012 176.555 174.600 -0.096 0.000 1.033 76 S CA 1.560 59.679 58.200 -0.135 0.000 1.011 76 S CB -0.441 62.700 63.200 -0.099 0.000 0.852 76 S HN 0.858 nan 8.310 nan 0.000 0.457 77 R N 1.289 121.732 120.500 -0.095 0.000 2.073 77 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 77 R C 2.359 178.633 176.300 -0.043 0.000 1.134 77 R CA 1.251 57.317 56.100 -0.057 0.000 0.952 77 R CB -0.139 30.130 30.300 -0.052 0.000 0.850 77 R HN 0.298 nan 8.270 nan 0.000 0.433 78 R N -0.071 120.392 120.500 -0.062 0.000 2.073 78 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 78 R C 2.316 178.601 176.300 -0.025 0.000 1.120 78 R CA 1.493 57.573 56.100 -0.033 0.000 0.967 78 R CB -0.414 29.863 30.300 -0.038 0.000 0.862 78 R HN 0.267 nan 8.270 nan 0.000 0.436 79 M N 1.112 120.673 119.600 -0.065 0.000 2.117 79 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 79 M C 2.112 178.421 176.300 0.014 0.000 1.065 79 M CA 1.747 57.014 55.300 -0.055 0.000 1.114 79 M CB -0.287 32.246 32.600 -0.112 0.000 1.361 79 M HN 0.110 nan 8.290 nan 0.000 0.408 80 A N -0.249 122.571 122.820 0.000 0.000 1.933 80 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 80 A C 2.370 179.977 177.584 0.040 0.000 1.175 80 A CA 1.919 53.968 52.037 0.020 0.000 0.628 80 A CB -1.383 17.619 19.000 0.003 0.000 0.814 80 A HN 0.660 nan 8.150 nan 0.000 0.444 81 A N -1.218 121.625 122.820 0.038 0.000 1.930 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 81 A C 2.369 180.005 177.584 0.086 0.000 1.175 81 A CA 1.564 53.636 52.037 0.058 0.000 0.627 81 A CB -1.342 17.692 19.000 0.055 0.000 0.815 81 A HN 0.780 nan 8.150 nan 0.000 0.443 82 C N -0.450 118.906 119.300 0.093 0.000 2.429 82 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 82 C C 2.598 177.668 174.990 0.132 0.000 1.262 82 C CA 1.156 60.250 59.018 0.127 0.000 1.733 82 C CB -1.521 26.323 27.740 0.174 0.000 2.010 82 C HN 0.584 nan 8.230 nan 0.000 0.483 83 L N 0.417 121.717 121.223 0.128 0.000 2.083 83 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 83 L C 3.057 179.973 176.870 0.076 0.000 1.083 83 L CA 1.602 56.505 54.840 0.105 0.000 0.752 83 L CB -0.848 41.269 42.059 0.097 0.000 0.899 83 L HN 0.379 nan 8.230 nan 0.000 0.433 84 R N 0.322 120.865 120.500 0.071 0.000 2.092 84 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 84 R C 1.693 178.038 176.300 0.074 0.000 1.119 84 R CA 1.806 57.942 56.100 0.061 0.000 0.970 84 R CB -0.130 30.203 30.300 0.055 0.000 0.864 84 R HN 0.322 nan 8.270 nan 0.000 0.440 85 D N 0.213 120.673 120.400 0.100 0.000 2.117 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 85 D C 2.010 178.377 176.300 0.113 0.000 0.982 85 D CA 1.315 55.391 54.000 0.128 0.000 0.828 85 D CB -0.111 40.806 40.800 0.194 0.000 0.967 85 D HN 0.242 nan 8.370 nan 0.000 0.464 86 M N 0.202 119.858 119.600 0.093 0.000 2.086 86 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 86 M C 2.216 178.555 176.300 0.065 0.000 1.067 86 M CA 1.179 56.524 55.300 0.076 0.000 1.116 86 M CB -0.484 32.144 32.600 0.046 0.000 1.348 86 M HN 0.074 nan 8.290 nan 0.000 0.407 87 E N 1.161 121.389 120.200 0.048 0.000 2.077 87 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 87 E C 1.922 178.523 176.600 0.001 0.000 0.989 87 E CA 1.165 57.577 56.400 0.020 0.000 0.800 87 E CB -0.038 29.669 29.700 0.013 0.000 0.746 87 E HN 0.493 nan 8.360 nan 0.000 0.452 88 I N 0.810 121.401 120.570 0.035 0.000 2.179 88 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 88 I C 2.461 178.637 176.117 0.099 0.000 1.088 88 I CA 1.014 62.350 61.300 0.060 0.000 1.357 88 I CB -0.195 37.880 38.000 0.125 0.000 1.051 88 I HN 0.194 nan 8.210 nan 0.000 0.409 89 I N 0.088 120.720 120.570 0.103 0.000 2.208 89 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 89 I C 2.501 178.633 176.117 0.025 0.000 1.097 89 I CA 1.204 62.562 61.300 0.097 0.000 1.363 89 I CB -0.297 37.766 38.000 0.106 0.000 1.051 89 I HN 0.256 nan 8.210 nan 0.000 0.413 90 L N 1.016 122.251 121.223 0.019 0.000 2.083 90 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 90 L C 2.596 179.369 176.870 -0.161 0.000 1.083 90 L CA 1.719 56.552 54.840 -0.011 0.000 0.752 90 L CB -0.662 41.430 42.059 0.055 0.000 0.899 90 L HN 0.083 nan 8.230 nan 0.000 0.433 91 R N -1.903 118.450 120.500 -0.245 0.000 2.073 91 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 91 R C 2.275 178.037 176.300 -0.895 0.000 1.134 91 R CA 2.037 57.803 56.100 -0.557 0.000 0.952 91 R CB -0.554 29.384 30.300 -0.604 0.000 0.850 91 R HN 0.398 nan 8.270 nan 0.000 0.433 92 Y N -0.320 119.670 120.300 -0.517 0.000 2.352 92 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 92 Y C 2.189 177.909 175.900 -0.300 0.000 1.136 92 Y CA 1.052 58.913 58.100 -0.398 0.000 1.227 92 Y CB -0.080 38.276 38.460 -0.172 0.000 0.991 92 Y HN -0.075 nan 8.280 nan 0.000 0.545 93 V N -0.341 119.453 119.914 -0.200 0.000 2.358 93 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 93 V C 2.437 178.397 176.094 -0.223 0.000 1.047 93 V CA 2.406 64.528 62.300 -0.296 0.000 1.035 93 V CB -1.128 30.350 31.823 -0.574 0.000 0.658 93 V HN 0.619 nan 8.190 nan 0.000 0.452 94 T N -2.598 111.836 114.554 -0.199 0.000 2.833 94 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 94 T C 1.871 176.608 174.700 0.063 0.000 1.054 94 T CA 1.454 63.514 62.100 -0.067 0.000 1.135 94 T CB -0.504 68.313 68.868 -0.085 0.000 0.869 94 T HN 0.377 nan 8.240 nan 0.000 0.466 95 Y N 2.266 122.504 120.300 -0.104 0.000 2.145 95 Y HA 0.210 4.760 4.550 0.000 0.000 0.286 95 Y C 3.128 179.016 175.900 -0.021 0.000 1.145 95 Y CA -0.000 58.057 58.100 -0.071 0.000 1.148 95 Y CB -1.480 36.923 38.460 -0.095 0.000 0.981 95 Y HN 0.358 nan 8.280 nan 0.000 0.507 96 A N -0.358 122.460 122.820 -0.002 0.000 1.908 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 96 A C 2.520 179.978 177.584 -0.210 0.000 1.181 96 A CA 2.024 53.875 52.037 -0.309 0.000 0.627 96 A CB -1.160 17.294 19.000 -0.909 0.000 0.818 96 A HN 0.238 nan 8.150 nan 0.000 0.445 97 V N -1.355 118.543 119.914 -0.027 0.000 2.427 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 97 V C 2.255 178.473 176.094 0.207 0.000 1.051 97 V CA 2.039 64.467 62.300 0.214 0.000 1.048 97 V CB -0.938 31.020 31.823 0.223 0.000 0.666 97 V HN 0.640 nan 8.190 nan 0.000 0.456 98 F N 1.494 121.480 119.950 0.060 0.000 2.113 98 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 98 F C 2.270 178.103 175.800 0.055 0.000 1.103 98 F CA 1.611 59.648 58.000 0.063 0.000 1.248 98 F CB -0.372 38.669 39.000 0.068 0.000 0.999 98 F HN 0.066 nan 8.300 nan 0.000 0.475 99 A N -0.208 122.746 122.820 0.222 0.000 2.014 99 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 99 A C 1.876 179.472 177.584 0.021 0.000 1.163 99 A CA 1.035 53.135 52.037 0.105 0.000 0.652 99 A CB -1.412 17.681 19.000 0.155 0.000 0.808 99 A HN 1.098 nan 8.150 nan 0.000 0.449 100 G N -1.014 107.814 108.800 0.046 0.000 2.149 100 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.235 100 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.235 100 G C -0.273 174.679 174.900 0.087 0.000 1.018 100 G CA 0.599 45.732 45.100 0.055 0.000 0.728 100 G HN 0.882 nan 8.290 nan 0.000 0.508 101 D N -2.019 118.435 120.400 0.089 0.000 2.803 101 D HA 0.663 5.303 4.640 -0.000 0.000 0.218 101 D C 0.744 177.051 176.300 0.011 0.000 1.245 101 D CA 0.381 54.444 54.000 0.105 0.000 0.821 101 D CB 0.671 41.538 40.800 0.112 0.000 1.626 101 D HN 0.558 nan 8.370 nan 0.000 0.487 102 A N 1.722 124.587 122.820 0.075 0.000 2.238 102 A HA 0.076 4.396 4.320 -0.000 0.000 0.208 102 A C 1.885 179.466 177.584 -0.005 0.000 1.177 102 A CA 1.114 53.131 52.037 -0.033 0.000 0.804 102 A CB -0.627 18.472 19.000 0.165 0.000 0.823 102 A HN 0.563 nan 8.150 nan 0.000 0.482 103 S N -0.223 115.506 115.700 0.049 0.000 2.365 103 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 103 S C 1.782 176.372 174.600 -0.016 0.000 1.039 103 S CA 1.482 59.702 58.200 0.034 0.000 1.033 103 S CB -1.174 62.067 63.200 0.068 0.000 0.887 103 S HN 0.522 nan 8.310 nan 0.000 0.447 104 V N 1.388 121.303 119.914 0.002 0.000 2.469 104 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 104 V C 2.318 178.431 176.094 0.031 0.000 1.064 104 V CA 1.978 64.303 62.300 0.041 0.000 1.066 104 V CB -0.512 31.385 31.823 0.123 0.000 0.667 104 V HN 0.573 nan 8.190 nan 0.000 0.461 105 L N -0.088 121.131 121.223 -0.007 0.000 2.044 105 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 105 L C 2.470 179.265 176.870 -0.125 0.000 1.075 105 L CA 1.955 56.756 54.840 -0.064 0.000 0.747 105 L CB -0.850 41.157 42.059 -0.088 0.000 0.903 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 E N 0.220 120.376 120.200 -0.074 0.000 2.017 106 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 106 E C 1.908 178.450 176.600 -0.096 0.000 0.997 106 E CA 1.601 57.964 56.400 -0.063 0.000 0.804 106 E CB -0.427 29.262 29.700 -0.018 0.000 0.757 106 E HN 0.565 nan 8.360 nan 0.000 0.448 107 D N 0.444 120.788 120.400 -0.093 0.000 2.084 107 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 107 D C 1.858 178.070 176.300 -0.147 0.000 0.990 107 D CA 1.159 55.097 54.000 -0.104 0.000 0.826 107 D CB -0.248 40.494 40.800 -0.097 0.000 0.971 107 D HN 0.047 nan 8.370 nan 0.000 0.453 108 R N -1.124 119.255 120.500 -0.203 0.000 2.317 108 R HA 0.208 4.548 4.340 -0.000 0.000 0.208 108 R C 1.317 177.283 176.300 -0.556 0.000 0.914 108 R CA 0.010 55.932 56.100 -0.296 0.000 1.060 108 R CB 0.342 30.529 30.300 -0.188 0.000 1.015 108 R HN 0.230 nan 8.270 nan 0.000 0.498 109 C N -1.736 117.249 119.300 -0.525 0.000 2.947 109 C HA 0.264 4.724 4.460 -0.000 0.000 0.453 109 C C 1.720 176.550 174.990 -0.266 0.000 1.467 109 C CA -0.241 58.465 59.018 -0.521 0.000 2.442 109 C CB -0.263 27.019 27.740 -0.763 0.000 2.794 109 C HN 0.378 nan 8.230 nan 0.000 0.543 110 L N 2.319 123.422 121.223 -0.200 0.000 2.156 110 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 110 L C 1.148 177.952 176.870 -0.110 0.000 1.095 110 L CA 0.981 55.750 54.840 -0.118 0.000 0.770 110 L CB -0.794 41.224 42.059 -0.068 0.000 0.914 110 L HN 0.593 nan 8.230 nan 0.000 0.439 111 N N 1.196 119.825 118.700 -0.118 0.000 2.414 111 N HA -0.085 4.655 4.740 -0.000 0.000 0.268 111 N C 0.990 176.439 175.510 -0.102 0.000 1.286 111 N CA 1.117 54.110 53.050 -0.094 0.000 0.896 111 N CB 0.740 39.172 38.487 -0.092 0.000 1.093 111 N HN 0.357 nan 8.380 nan 0.000 0.480 112 G N 2.951 111.702 108.800 -0.083 0.000 2.168 112 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 112 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 112 G C 0.723 175.546 174.900 -0.129 0.000 0.977 112 G CA 0.365 45.413 45.100 -0.087 0.000 0.659 112 G HN 0.573 nan 8.290 nan 0.000 0.533 113 L N 0.649 121.775 121.223 -0.162 0.000 2.072 113 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 113 L C 2.763 179.476 176.870 -0.262 0.000 1.079 113 L CA 2.772 57.437 54.840 -0.291 0.000 0.752 113 L CB -0.676 41.213 42.059 -0.283 0.000 0.906 113 L HN 0.435 nan 8.230 nan 0.000 0.436 114 R N -0.249 120.199 120.500 -0.087 0.000 2.091 114 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 114 R C 1.963 178.276 176.300 0.021 0.000 1.136 114 R CA 1.900 58.011 56.100 0.019 0.000 0.959 114 R CB -0.195 30.123 30.300 0.031 0.000 0.856 114 R HN 0.363 nan 8.270 nan 0.000 0.437 115 E N -0.382 119.805 120.200 -0.021 0.000 2.047 115 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 115 E C 2.029 178.623 176.600 -0.011 0.000 0.987 115 E CA 2.049 58.444 56.400 -0.009 0.000 0.799 115 E CB -0.485 29.202 29.700 -0.022 0.000 0.752 115 E HN 0.347 nan 8.360 nan 0.000 0.449 116 T N 0.400 114.909 114.554 -0.075 0.000 2.720 116 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 116 T C 1.341 176.055 174.700 0.023 0.000 1.037 116 T CA 1.351 63.402 62.100 -0.081 0.000 1.144 116 T CB -0.429 68.317 68.868 -0.205 0.000 0.864 116 T HN 0.142 nan 8.240 nan 0.000 0.444 117 Y N 0.908 121.214 120.300 0.010 0.000 2.352 117 Y HA 0.146 4.696 4.550 0.000 0.000 0.292 117 Y C 2.149 178.058 175.900 0.015 0.000 1.136 117 Y CA -0.422 57.687 58.100 0.016 0.000 1.227 117 Y CB -0.763 37.708 38.460 0.018 0.000 0.991 117 Y HN 0.195 nan 8.280 nan 0.000 0.545 118 L N -1.172 120.151 121.223 0.167 0.000 2.005 118 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 118 L C 2.577 179.492 176.870 0.074 0.000 1.072 118 L CA 1.257 56.156 54.840 0.098 0.000 0.744 118 L CB -0.803 41.295 42.059 0.066 0.000 0.895 118 L HN 0.152 nan 8.230 nan 0.000 0.433 119 A N -0.438 122.418 122.820 0.061 0.000 2.024 119 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 119 A C 2.176 179.792 177.584 0.055 0.000 1.164 119 A CA 1.396 53.460 52.037 0.045 0.000 0.643 119 A CB -0.501 18.517 19.000 0.029 0.000 0.806 119 A HN 0.418 nan 8.150 nan 0.000 0.451 120 L N -2.254 119.019 121.223 0.083 0.000 2.249 120 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 120 L C 1.851 178.764 176.870 0.071 0.000 1.090 120 L CA 0.808 55.699 54.840 0.086 0.000 0.802 120 L CB -0.076 42.065 42.059 0.135 0.000 0.947 120 L HN 0.590 nan 8.230 nan 0.000 0.453 121 G N 0.136 108.980 108.800 0.073 0.000 2.159 121 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 121 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 121 G C 0.463 175.381 174.900 0.030 0.000 0.986 121 G CA 0.303 45.431 45.100 0.047 0.000 0.651 121 G HN 0.349 nan 8.290 nan 0.000 0.523 122 T N 1.071 115.645 114.554 0.032 0.000 2.794 122 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 122 T C -1.833 172.798 174.700 -0.115 0.000 0.949 122 T CA -1.231 60.831 62.100 -0.063 0.000 1.101 122 T CB 1.626 70.405 68.868 -0.148 0.000 0.905 122 T HN 0.159 nan 8.240 nan 0.000 0.516 123 P HA 0.182 nan 4.420 nan 0.000 0.264 123 P C 1.147 178.367 177.300 -0.133 0.000 1.236 123 P CA -0.097 62.957 63.100 -0.077 0.000 0.811 123 P CB 0.517 32.192 31.700 -0.042 0.000 0.840 124 G N 3.429 112.183 108.800 -0.078 0.000 2.443 124 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 124 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 124 G C 1.455 176.345 174.900 -0.017 0.000 1.131 124 G CA 0.635 45.709 45.100 -0.044 0.000 0.775 124 G HN 0.524 nan 8.290 nan 0.000 0.547 125 S N 0.964 116.657 115.700 -0.011 0.000 2.402 125 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 125 S C 2.433 177.024 174.600 -0.014 0.000 1.021 125 S CA 1.474 59.673 58.200 -0.002 0.000 0.974 125 S CB -0.256 62.945 63.200 0.001 0.000 0.800 125 S HN 0.270 nan 8.310 nan 0.000 0.484 126 S N 1.594 117.275 115.700 -0.032 0.000 2.387 126 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 126 S C 1.999 176.571 174.600 -0.047 0.000 1.026 126 S CA 0.992 59.172 58.200 -0.033 0.000 0.972 126 S CB -0.518 62.667 63.200 -0.025 0.000 0.814 126 S HN 0.411 nan 8.310 nan 0.000 0.477 127 V N 2.372 122.242 119.914 -0.074 0.000 2.295 127 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 127 V C 2.739 178.836 176.094 0.006 0.000 1.049 127 V CA 1.653 63.920 62.300 -0.056 0.000 1.024 127 V CB -1.338 30.425 31.823 -0.100 0.000 0.648 127 V HN 0.533 nan 8.190 nan 0.000 0.447 128 A N 0.004 122.835 122.820 0.018 0.000 1.908 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 128 A C 2.409 180.003 177.584 0.016 0.000 1.181 128 A CA 2.281 54.340 52.037 0.037 0.000 0.627 128 A CB -0.778 18.243 19.000 0.036 0.000 0.818 128 A HN 0.346 nan 8.150 nan 0.000 0.445 129 V N -0.129 119.781 119.914 -0.007 0.000 2.295 129 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 129 V C 2.823 178.892 176.094 -0.041 0.000 1.049 129 V CA 2.033 64.318 62.300 -0.024 0.000 1.024 129 V CB -1.513 30.291 31.823 -0.032 0.000 0.648 129 V HN 0.623 nan 8.190 nan 0.000 0.447 130 G N -0.505 108.265 108.800 -0.050 0.000 2.422 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 130 G C 1.659 176.541 174.900 -0.030 0.000 1.146 130 G CA 1.157 46.215 45.100 -0.070 0.000 0.769 130 G HN 0.385 nan 8.290 nan 0.000 0.547 131 V N 1.403 121.328 119.914 0.019 0.000 2.358 131 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 131 V C 3.123 179.225 176.094 0.014 0.000 1.047 131 V CA 1.900 64.248 62.300 0.081 0.000 1.035 131 V CB -0.842 31.067 31.823 0.143 0.000 0.658 131 V HN 0.432 nan 8.190 nan 0.000 0.452 132 G N -0.391 108.402 108.800 -0.012 0.000 2.442 132 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 132 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 132 G C 1.674 176.501 174.900 -0.121 0.000 1.141 132 G CA 0.835 45.900 45.100 -0.059 0.000 0.763 132 G HN 0.465 nan 8.290 nan 0.000 0.554 133 K N -0.517 119.821 120.400 -0.103 0.000 2.148 133 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 133 K C 2.617 179.124 176.600 -0.155 0.000 1.050 133 K CA 0.768 56.984 56.287 -0.117 0.000 0.942 133 K CB -0.162 32.278 32.500 -0.101 0.000 0.724 133 K HN 0.285 nan 8.250 nan 0.000 0.446 134 M N 0.615 120.118 119.600 -0.162 0.000 2.175 134 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 134 M C 2.290 178.293 176.300 -0.495 0.000 1.063 134 M CA 1.382 56.569 55.300 -0.188 0.000 1.119 134 M CB -0.176 32.415 32.600 -0.016 0.000 1.377 134 M HN 0.062 nan 8.290 nan 0.000 0.415 135 K N 0.659 120.576 120.400 -0.806 0.000 2.002 135 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 135 K C 1.758 178.025 176.600 -0.554 0.000 1.048 135 K CA 1.401 56.946 56.287 -1.238 0.000 0.930 135 K CB 0.046 32.033 32.500 -0.855 0.000 0.714 135 K HN 0.159 nan 8.250 nan 0.000 0.438 136 E N 0.418 120.425 120.200 -0.323 0.000 2.085 136 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 136 E C 1.953 178.462 176.600 -0.152 0.000 0.994 136 E CA 1.409 57.698 56.400 -0.185 0.000 0.801 136 E CB -0.308 29.314 29.700 -0.130 0.000 0.743 136 E HN 0.490 nan 8.360 nan 0.000 0.453 137 A N 1.302 124.025 122.820 -0.162 0.000 1.929 137 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 137 A C 2.411 179.945 177.584 -0.083 0.000 1.176 137 A CA 1.669 53.644 52.037 -0.103 0.000 0.628 137 A CB -0.425 18.523 19.000 -0.086 0.000 0.816 137 A HN 0.261 nan 8.150 nan 0.000 0.444 138 A N 0.033 122.775 122.820 -0.129 0.000 1.873 138 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 138 A C 2.135 179.720 177.584 0.001 0.000 1.186 138 A CA 1.431 53.453 52.037 -0.026 0.000 0.616 138 A CB -0.649 18.372 19.000 0.036 0.000 0.823 138 A HN 0.453 nan 8.150 nan 0.000 0.442 139 L N -0.729 120.464 121.223 -0.049 0.000 2.083 139 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 139 L C 3.034 179.899 176.870 -0.008 0.000 1.083 139 L CA 1.044 55.879 54.840 -0.010 0.000 0.752 139 L CB -0.581 41.456 42.059 -0.036 0.000 0.899 139 L HN 0.452 nan 8.230 nan 0.000 0.433 140 A N -0.017 122.786 122.820 -0.027 0.000 1.969 140 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 140 A C 2.206 179.788 177.584 -0.003 0.000 1.169 140 A CA 1.322 53.349 52.037 -0.018 0.000 0.635 140 A CB -0.487 18.496 19.000 -0.028 0.000 0.810 140 A HN 0.362 nan 8.150 nan 0.000 0.445 141 I N -0.292 120.281 120.570 0.004 0.000 2.406 141 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 141 I C 2.420 178.553 176.117 0.026 0.000 1.122 141 I CA 1.220 62.529 61.300 0.015 0.000 1.431 141 I CB 0.070 38.083 38.000 0.022 0.000 1.087 141 I HN 0.303 nan 8.210 nan 0.000 0.424 142 V N -0.904 119.032 119.914 0.037 0.000 2.970 142 V HA -0.036 4.084 4.120 -0.000 0.000 0.260 142 V C 1.504 177.617 176.094 0.032 0.000 1.100 142 V CA 1.616 63.942 62.300 0.044 0.000 1.122 142 V CB -0.600 31.261 31.823 0.064 0.000 0.721 142 V HN 0.383 nan 8.190 nan 0.000 0.483 143 N N 0.825 119.538 118.700 0.022 0.000 2.336 143 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 143 N C 0.155 175.672 175.510 0.011 0.000 1.113 143 N CA 0.461 53.520 53.050 0.015 0.000 0.858 143 N CB -0.198 38.294 38.487 0.009 0.000 0.970 143 N HN 0.714 nan 8.380 nan 0.000 0.471 144 D N 1.378 121.786 120.400 0.012 0.000 2.389 144 D HA 0.041 4.681 4.640 -0.000 0.000 0.263 144 D C -1.465 174.842 176.300 0.011 0.000 1.255 144 D CA -1.272 52.734 54.000 0.010 0.000 0.914 144 D CB 1.211 42.017 40.800 0.010 0.000 1.116 144 D HN 0.061 nan 8.370 nan 0.000 0.502 145 P HA 0.025 nan 4.420 nan 0.000 0.230 145 P C -0.334 176.971 177.300 0.009 0.000 1.158 145 P CA 0.197 63.302 63.100 0.009 0.000 0.769 145 P CB 0.154 31.858 31.700 0.006 0.000 0.807 146 A N 0.364 123.189 122.820 0.009 0.000 2.462 146 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 146 A C 1.497 179.087 177.584 0.011 0.000 1.076 146 A CA 0.373 52.415 52.037 0.009 0.000 0.773 146 A CB -1.079 17.925 19.000 0.008 0.000 1.010 146 A HN 0.309 nan 8.150 nan 0.000 0.493 147 G N 0.281 109.087 108.800 0.010 0.000 2.321 147 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 147 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 147 G C -0.090 174.818 174.900 0.014 0.000 1.018 147 G CA 1.040 46.146 45.100 0.011 0.000 0.855 147 G HN 1.393 nan 8.290 nan 0.000 0.507 148 I N -0.680 119.898 120.570 0.013 0.000 2.775 148 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 148 I C 0.330 176.455 176.117 0.013 0.000 1.287 148 I CA -0.791 60.518 61.300 0.015 0.000 1.029 148 I CB 1.658 39.669 38.000 0.018 0.000 1.282 148 I HN 0.013 nan 8.210 nan 0.000 0.426 149 T N 7.504 122.066 114.554 0.014 0.000 2.871 149 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 149 T C -2.326 172.381 174.700 0.011 0.000 0.998 149 T CA -0.288 61.819 62.100 0.012 0.000 1.162 149 T CB -0.249 68.626 68.868 0.012 0.000 0.947 149 T HN 0.319 nan 8.240 nan 0.000 0.536 150 P HA 0.468 nan 4.420 nan 0.000 0.266 150 P C 0.208 177.513 177.300 0.008 0.000 1.195 150 P CA 0.004 63.109 63.100 0.008 0.000 0.768 150 P CB 0.553 32.257 31.700 0.007 0.000 0.838 151 G N 0.599 109.404 108.800 0.008 0.000 2.356 151 G HA2 0.352 4.312 3.960 -0.000 0.000 0.294 151 G HA3 0.352 4.312 3.960 -0.000 0.000 0.294 151 G C -2.061 172.843 174.900 0.007 0.000 1.423 151 G CA -0.619 44.486 45.100 0.008 0.000 0.806 151 G HN 0.481 nan 8.290 nan 0.000 0.527 152 D N -0.638 119.765 120.400 0.006 0.000 2.347 152 D HA 0.463 5.103 4.640 -0.000 0.000 0.235 152 D C 0.694 176.997 176.300 0.006 0.000 1.149 152 D CA -0.389 53.613 54.000 0.005 0.000 0.850 152 D CB 0.723 41.524 40.800 0.002 0.000 1.061 152 D HN 0.333 nan 8.370 nan 0.000 0.487 153 C N 2.769 122.074 119.300 0.008 0.000 2.881 153 C HA 0.087 4.547 4.460 -0.000 0.000 0.290 153 C C 2.265 177.260 174.990 0.008 0.000 1.362 153 C CA 0.218 59.243 59.018 0.011 0.000 1.757 153 C CB -1.521 26.230 27.740 0.018 0.000 2.265 153 C HN 0.754 nan 8.230 nan 0.000 0.600 154 S N 1.879 117.581 115.700 0.003 0.000 2.383 154 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 154 S C 2.001 176.598 174.600 -0.006 0.000 1.030 154 S CA 1.517 59.717 58.200 -0.001 0.000 1.002 154 S CB -0.369 62.830 63.200 -0.003 0.000 0.829 154 S HN 0.640 nan 8.310 nan 0.000 0.467 155 A N 1.636 124.452 122.820 -0.008 0.000 1.898 155 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 155 A C 2.226 179.799 177.584 -0.019 0.000 1.181 155 A CA 1.432 53.459 52.037 -0.016 0.000 0.620 155 A CB -0.830 18.161 19.000 -0.015 0.000 0.819 155 A HN 0.466 nan 8.150 nan 0.000 0.442 156 L N -0.200 121.020 121.223 -0.006 0.000 2.027 156 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 156 L C 2.783 179.657 176.870 0.007 0.000 1.074 156 L CA 2.080 56.922 54.840 0.004 0.000 0.745 156 L CB -0.936 41.137 42.059 0.023 0.000 0.898 156 L HN 0.360 nan 8.230 nan 0.000 0.433 157 A N -1.905 120.923 122.820 0.014 0.000 1.940 157 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 157 A C 2.485 180.072 177.584 0.004 0.000 1.176 157 A CA 2.087 54.138 52.037 0.023 0.000 0.631 157 A CB -0.914 18.096 19.000 0.018 0.000 0.814 157 A HN 0.492 nan 8.150 nan 0.000 0.446 158 S N -1.145 114.544 115.700 -0.019 0.000 2.368 158 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 158 S C 2.026 176.571 174.600 -0.091 0.000 1.029 158 S CA 1.343 59.519 58.200 -0.040 0.000 0.988 158 S CB -0.233 62.943 63.200 -0.040 0.000 0.838 158 S HN 0.755 nan 8.310 nan 0.000 0.462 159 E N 0.736 120.862 120.200 -0.123 0.000 2.051 159 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 159 E C 1.994 178.339 176.600 -0.425 0.000 0.991 159 E CA 1.247 57.482 56.400 -0.276 0.000 0.799 159 E CB -0.225 29.358 29.700 -0.195 0.000 0.748 159 E HN 0.479 nan 8.360 nan 0.000 0.449 160 I N 1.153 121.635 120.570 -0.146 0.000 2.127 160 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 160 I C 2.670 178.864 176.117 0.127 0.000 1.075 160 I CA 1.213 62.535 61.300 0.037 0.000 1.334 160 I CB -0.451 37.653 38.000 0.174 0.000 1.040 160 I HN 0.213 nan 8.210 nan 0.000 0.405 161 A N 0.910 123.798 122.820 0.115 0.000 1.948 161 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 161 A C 2.414 180.066 177.584 0.113 0.000 1.177 161 A CA 2.046 54.181 52.037 0.163 0.000 0.636 161 A CB -1.474 17.560 19.000 0.056 0.000 0.815 161 A HN 0.512 nan 8.150 nan 0.000 0.449 162 G N -1.510 107.253 108.800 -0.061 0.000 2.418 162 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 162 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 162 G C 1.419 176.311 174.900 -0.014 0.000 1.158 162 G CA 1.215 46.255 45.100 -0.100 0.000 0.771 162 G HN 0.518 nan 8.290 nan 0.000 0.545 163 Y N 0.065 120.387 120.300 0.038 0.000 2.145 163 Y HA 0.041 4.591 4.550 -0.000 0.000 0.286 163 Y C 2.541 178.420 175.900 -0.036 0.000 1.145 163 Y CA 0.194 58.273 58.100 -0.036 0.000 1.148 163 Y CB -1.078 37.305 38.460 -0.128 0.000 0.981 163 Y HN 0.164 nan 8.280 nan 0.000 0.507 164 F N 0.615 120.673 119.950 0.180 0.000 2.126 164 F HA -0.232 4.295 4.527 0.000 0.000 0.299 164 F C 2.110 177.956 175.800 0.077 0.000 1.096 164 F CA 1.719 59.783 58.000 0.107 0.000 1.255 164 F CB -0.534 38.507 39.000 0.068 0.000 0.997 164 F HN 0.059 nan 8.300 nan 0.000 0.479 165 D N -0.476 120.072 120.400 0.246 0.000 2.117 165 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 165 D C 2.391 178.761 176.300 0.116 0.000 0.982 165 D CA 0.873 54.961 54.000 0.146 0.000 0.828 165 D CB -0.336 40.521 40.800 0.095 0.000 0.967 165 D HN 0.224 nan 8.370 nan 0.000 0.464 166 R N 0.610 121.182 120.500 0.119 0.000 2.105 166 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 166 R C 2.187 178.538 176.300 0.085 0.000 1.135 166 R CA 1.202 57.360 56.100 0.097 0.000 0.967 166 R CB -0.204 30.167 30.300 0.119 0.000 0.861 166 R HN 0.107 nan 8.270 nan 0.000 0.442 167 A N 1.162 124.042 122.820 0.101 0.000 1.855 167 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 167 A C 2.391 180.036 177.584 0.102 0.000 1.191 167 A CA 1.532 53.624 52.037 0.091 0.000 0.613 167 A CB -0.662 18.400 19.000 0.103 0.000 0.829 167 A HN 0.375 nan 8.150 nan 0.000 0.442 168 A N -0.041 122.849 122.820 0.117 0.000 1.883 168 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 168 A C 2.512 180.143 177.584 0.078 0.000 1.186 168 A CA 2.335 54.430 52.037 0.097 0.000 0.624 168 A CB -1.107 17.946 19.000 0.089 0.000 0.822 168 A HN 1.130 nan 8.150 nan 0.000 0.444 169 A N -0.275 122.587 122.820 0.070 0.000 1.972 169 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 169 A C 2.414 180.030 177.584 0.054 0.000 1.169 169 A CA 1.920 53.990 52.037 0.055 0.000 0.635 169 A CB -0.911 18.118 19.000 0.049 0.000 0.810 169 A HN 1.144 nan 8.150 nan 0.000 0.446 170 A N -0.381 122.473 122.820 0.057 0.000 2.125 170 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 170 A C 1.963 179.584 177.584 0.062 0.000 1.156 170 A CA 1.959 54.024 52.037 0.046 0.000 0.671 170 A CB -0.645 18.374 19.000 0.032 0.000 0.794 170 A HN 1.260 nan 8.150 nan 0.000 0.459 171 V N -3.406 116.565 119.914 0.094 0.000 3.556 171 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 171 V C 0.721 176.882 176.094 0.112 0.000 1.422 171 V CA 0.563 62.951 62.300 0.145 0.000 1.038 171 V CB -0.508 31.467 31.823 0.253 0.000 0.850 171 V HN 0.411 nan 8.190 nan 0.000 0.437 172 S N 0.000 115.745 115.700 0.076 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.232 58.200 0.054 0.000 1.107 172 S CB 0.000 63.225 63.200 0.043 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517