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 1yup_1_D DATA FIRST_RESID 3 DATA SEQUENCE VTQTMKDLDV QKVAGTWYSL AMAASDISLL DAQSAPLRVY VEELKPTPGG DATA SEQUENCE DLEILLQKWE NGKcAQKKII AEKTEIPAVF KIDALNENKV LVLDTDYKKY DATA SEQUENCE LLFcMENSAE PEQSLAcQCL VRTPEVDDEA MEKFDKALKA LPMHIRLSFN DATA SEQUENCE PTQLEEQc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.082 176.094 -0.021 0.000 1.182 3 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 3 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 4 T N 1.396 115.937 114.554 -0.022 0.000 2.879 4 T HA 0.727 5.077 4.350 0.000 0.000 0.290 4 T C -0.732 173.963 174.700 -0.007 0.000 0.993 4 T CA -0.237 61.852 62.100 -0.019 0.000 0.975 4 T CB 2.096 70.941 68.868 -0.039 0.000 0.981 4 T HN 0.586 nan 8.240 nan 0.000 0.439 5 Q N 0.452 120.255 119.800 0.005 0.000 2.605 5 Q HA 0.582 4.922 4.340 0.000 0.000 0.296 5 Q C -0.335 175.680 176.000 0.024 0.000 1.056 5 Q CA -0.890 54.920 55.803 0.012 0.000 0.778 5 Q CB 1.977 30.720 28.738 0.009 0.000 1.497 5 Q HN 0.509 nan 8.270 nan 0.000 0.443 6 T N 1.016 115.584 114.554 0.025 0.000 2.860 6 T HA 0.263 4.613 4.350 0.000 0.000 0.299 6 T C -0.144 174.575 174.700 0.032 0.000 1.045 6 T CA -0.087 62.034 62.100 0.034 0.000 1.071 6 T CB 0.331 69.215 68.868 0.025 0.000 0.985 6 T HN 0.389 nan 8.240 nan 0.000 0.537 7 M N 2.648 122.272 119.600 0.040 0.000 2.238 7 M HA 0.239 4.719 4.480 0.000 0.000 0.347 7 M C -0.226 176.093 176.300 0.031 0.000 1.173 7 M CA -0.010 55.312 55.300 0.037 0.000 1.147 7 M CB 0.309 32.932 32.600 0.039 0.000 1.547 7 M HN 0.413 nan 8.290 nan 0.000 0.455 8 K N 2.966 123.386 120.400 0.032 0.000 2.205 8 K HA 0.223 4.543 4.320 0.000 0.000 0.279 8 K C -0.839 175.790 176.600 0.048 0.000 1.027 8 K CA -0.290 56.016 56.287 0.031 0.000 0.932 8 K CB 0.685 33.202 32.500 0.029 0.000 1.032 8 K HN 0.701 nan 8.250 nan 0.000 0.466 9 D N 1.151 121.580 120.400 0.049 0.000 2.767 9 D HA -0.157 4.484 4.640 0.000 0.000 0.239 9 D C -1.124 175.247 176.300 0.119 0.000 1.103 9 D CA 0.400 54.443 54.000 0.072 0.000 0.710 9 D CB -1.321 39.526 40.800 0.078 0.000 1.084 9 D HN 0.228 nan 8.370 nan 0.000 0.435 10 L N 0.995 122.285 121.223 0.112 0.000 2.278 10 L HA 0.406 4.746 4.340 0.000 0.000 0.287 10 L C -0.134 176.854 176.870 0.197 0.000 1.072 10 L CA -0.137 54.810 54.840 0.178 0.000 0.819 10 L CB 1.025 43.182 42.059 0.163 0.000 1.176 10 L HN -0.022 nan 8.230 nan 0.000 0.435 11 D N 3.909 124.473 120.400 0.274 0.000 2.443 11 D HA 0.126 4.766 4.640 0.000 0.000 0.221 11 D C 0.972 177.395 176.300 0.205 0.000 1.097 11 D CA -0.198 53.895 54.000 0.155 0.000 0.865 11 D CB 1.290 42.078 40.800 -0.019 0.000 1.034 11 D HN 0.416 nan 8.370 nan 0.000 0.511 12 V N 3.852 123.870 119.914 0.173 0.000 2.490 12 V HA -0.218 3.902 4.120 0.000 0.000 0.250 12 V C 2.270 178.429 176.094 0.108 0.000 1.061 12 V CA 1.378 63.771 62.300 0.155 0.000 1.064 12 V CB -0.258 31.660 31.823 0.158 0.000 0.670 12 V HN 0.563 nan 8.190 nan 0.000 0.461 13 Q N -0.053 119.789 119.800 0.070 0.000 2.124 13 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 13 Q C 2.249 178.276 176.000 0.045 0.000 0.977 13 Q CA 1.198 57.025 55.803 0.039 0.000 0.850 13 Q CB -0.374 28.368 28.738 0.006 0.000 0.901 13 Q HN 0.524 nan 8.270 nan 0.000 0.429 14 K N 0.819 121.231 120.400 0.019 0.000 2.365 14 K HA -0.030 4.290 4.320 0.000 0.000 0.199 14 K C 1.776 178.556 176.600 0.301 0.000 1.045 14 K CA 0.817 57.100 56.287 -0.007 0.000 0.962 14 K CB 0.085 32.269 32.500 -0.527 0.000 0.759 14 K HN 0.226 nan 8.250 nan 0.000 0.469 15 V N -1.442 118.694 119.914 0.370 0.000 3.620 15 V HA 0.285 4.405 4.120 0.000 0.000 0.286 15 V C 0.712 177.037 176.094 0.384 0.000 1.288 15 V CA -0.316 62.244 62.300 0.434 0.000 1.178 15 V CB -0.842 31.119 31.823 0.230 0.000 0.986 15 V HN 0.021 nan 8.190 nan 0.000 0.431 16 A N 0.481 123.431 122.820 0.216 0.000 2.445 16 A HA 0.683 5.003 4.320 0.000 0.000 0.242 16 A C 1.066 178.713 177.584 0.104 0.000 1.075 16 A CA 0.870 52.990 52.037 0.138 0.000 0.777 16 A CB -0.402 18.636 19.000 0.064 0.000 1.013 16 A HN 2.075 nan 8.150 nan 0.000 0.493 17 G N -0.038 108.801 108.800 0.065 0.000 2.378 17 G HA2 0.082 4.042 3.960 0.000 0.000 0.198 17 G HA3 0.082 4.042 3.960 0.000 0.000 0.198 17 G C -0.082 174.764 174.900 -0.091 0.000 1.223 17 G CA -0.186 44.888 45.100 -0.043 0.000 1.088 17 G HN 1.210 nan 8.290 nan 0.000 0.530 18 T N 1.047 115.452 114.554 -0.249 0.000 2.794 18 T HA 0.534 4.884 4.350 0.000 0.000 0.296 18 T C -0.665 173.716 174.700 -0.532 0.000 0.949 18 T CA 0.798 62.719 62.100 -0.298 0.000 1.101 18 T CB 0.201 68.930 68.868 -0.233 0.000 0.905 18 T HN 0.466 nan 8.240 nan 0.000 0.516 19 W N 1.916 123.060 121.300 -0.260 0.000 2.992 19 W HA 0.640 5.300 4.660 0.000 0.000 0.342 19 W C -1.335 174.918 176.519 -0.442 0.000 1.176 19 W CA -0.943 56.292 57.345 -0.183 0.000 1.118 19 W CB 1.357 30.782 29.460 -0.060 0.000 1.457 19 W HN 0.495 nan 8.180 nan 0.000 0.573 20 Y N -0.063 120.434 120.300 0.328 0.000 2.492 20 Y HA 0.416 4.966 4.550 0.000 0.000 0.346 20 Y C -0.034 175.984 175.900 0.197 0.000 0.997 20 Y CA -1.541 56.677 58.100 0.197 0.000 1.025 20 Y CB 2.014 40.544 38.460 0.117 0.000 1.263 20 Y HN 0.097 nan 8.280 nan 0.000 0.454 21 S N 3.329 119.206 115.700 0.295 0.000 2.416 21 S HA 0.172 4.642 4.470 0.000 0.000 0.302 21 S C 1.027 175.770 174.600 0.239 0.000 1.120 21 S CA -0.484 57.839 58.200 0.206 0.000 1.067 21 S CB 0.210 63.499 63.200 0.149 0.000 1.057 21 S HN 0.730 nan 8.310 nan 0.000 0.518 22 L N 2.085 123.423 121.223 0.192 0.000 2.131 22 L HA 0.170 4.510 4.340 0.000 0.000 0.206 22 L C 0.870 177.873 176.870 0.222 0.000 1.087 22 L CA 0.790 55.750 54.840 0.200 0.000 0.767 22 L CB -0.084 42.029 42.059 0.090 0.000 0.917 22 L HN 0.727 nan 8.230 nan 0.000 0.441 23 A N -0.381 122.453 122.820 0.024 0.000 2.609 23 A HA 0.710 5.030 4.320 0.000 0.000 0.291 23 A C -1.061 176.432 177.584 -0.152 0.000 1.096 23 A CA -0.576 51.417 52.037 -0.074 0.000 0.684 23 A CB 1.750 20.623 19.000 -0.211 0.000 1.282 23 A HN 0.128 nan 8.150 nan 0.000 0.412 24 M N -0.278 119.336 119.600 0.023 0.000 2.414 24 M HA 0.809 5.289 4.480 0.000 0.000 0.287 24 M C -0.857 175.535 176.300 0.153 0.000 1.181 24 M CA -0.558 54.788 55.300 0.077 0.000 0.933 24 M CB 1.826 34.432 32.600 0.010 0.000 1.732 24 M HN 1.698 nan 8.290 nan 0.000 0.486 25 A N 1.650 124.570 122.820 0.168 0.000 2.498 25 A HA 1.080 5.400 4.320 0.000 0.000 0.298 25 A C -1.410 176.176 177.584 0.004 0.000 1.075 25 A CA -0.234 51.837 52.037 0.057 0.000 0.714 25 A CB 1.993 20.988 19.000 -0.009 0.000 1.299 25 A HN 1.614 nan 8.150 nan 0.000 0.407 26 A N -0.260 122.552 122.820 -0.014 0.000 2.587 26 A HA 0.696 5.016 4.320 0.000 0.000 0.293 26 A C 0.628 178.215 177.584 0.006 0.000 1.087 26 A CA 0.252 52.284 52.037 -0.008 0.000 0.692 26 A CB 0.676 19.676 19.000 0.001 0.000 1.291 26 A HN 1.772 nan 8.150 nan 0.000 0.407 27 S N -0.386 115.331 115.700 0.028 0.000 2.496 27 S HA 0.093 4.563 4.470 0.000 0.000 0.224 27 S C 0.136 174.839 174.600 0.171 0.000 0.996 27 S CA 0.950 59.212 58.200 0.105 0.000 0.927 27 S CB -0.018 63.229 63.200 0.078 0.000 0.774 27 S HN 0.693 nan 8.310 nan 0.000 0.524 28 D N 0.285 120.732 120.400 0.078 0.000 2.481 28 D HA 0.438 5.078 4.640 0.000 0.000 0.246 28 D C 0.805 177.124 176.300 0.031 0.000 1.109 28 D CA -0.650 53.376 54.000 0.043 0.000 0.845 28 D CB 1.071 41.883 40.800 0.019 0.000 1.160 28 D HN 0.031 nan 8.370 nan 0.000 0.534 29 I N 2.049 122.635 120.570 0.027 0.000 2.145 29 I HA -0.350 3.820 4.170 0.000 0.000 0.244 29 I C 2.286 178.403 176.117 0.001 0.000 1.075 29 I CA 1.654 62.963 61.300 0.014 0.000 1.332 29 I CB -0.175 37.829 38.000 0.005 0.000 1.033 29 I HN 0.442 nan 8.210 nan 0.000 0.410 30 S N 0.514 116.212 115.700 -0.003 0.000 2.500 30 S HA -0.065 4.405 4.470 0.000 0.000 0.239 30 S C 1.743 176.341 174.600 -0.003 0.000 0.989 30 S CA 0.778 58.975 58.200 -0.004 0.000 0.951 30 S CB -0.626 62.572 63.200 -0.004 0.000 0.759 30 S HN 0.468 nan 8.310 nan 0.000 0.523 31 L N -0.801 120.421 121.223 -0.001 0.000 2.446 31 L HA 0.279 4.619 4.340 0.000 0.000 0.219 31 L C 1.633 178.495 176.870 -0.014 0.000 1.116 31 L CA 0.324 55.162 54.840 -0.003 0.000 0.844 31 L CB -0.053 42.008 42.059 0.003 0.000 0.970 31 L HN 0.309 nan 8.230 nan 0.000 0.457 32 L N -1.426 119.787 121.223 -0.016 0.000 2.920 32 L HA 0.234 4.574 4.340 0.000 0.000 0.257 32 L C 0.098 176.950 176.870 -0.029 0.000 1.150 32 L CA 0.433 55.257 54.840 -0.027 0.000 0.959 32 L CB 0.325 42.372 42.059 -0.019 0.000 1.321 32 L HN -0.060 nan 8.230 nan 0.000 0.555 33 D N 1.722 122.107 120.400 -0.025 0.000 2.374 33 D HA 0.569 5.209 4.640 0.000 0.000 0.240 33 D C -0.061 176.216 176.300 -0.039 0.000 1.229 33 D CA 0.892 54.875 54.000 -0.027 0.000 0.895 33 D CB 0.305 41.095 40.800 -0.017 0.000 1.046 33 D HN 0.322 nan 8.370 nan 0.000 0.498 34 A N 3.504 126.287 122.820 -0.062 0.000 2.425 34 A HA -0.061 4.259 4.320 0.000 0.000 0.681 34 A C 0.610 178.080 177.584 -0.190 0.000 0.148 34 A CA -0.555 51.419 52.037 -0.105 0.000 0.065 34 A CB -0.422 18.536 19.000 -0.070 0.000 3.941 34 A HN 0.334 nan 8.150 nan 0.000 0.545 35 Q N 0.482 120.056 119.800 -0.377 0.000 2.291 35 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 35 Q C 1.850 177.429 176.000 -0.702 0.000 0.970 35 Q CA 1.972 57.356 55.803 -0.699 0.000 0.876 35 Q CB -0.059 27.887 28.738 -1.321 0.000 0.935 35 Q HN 1.391 nan 8.270 nan 0.000 0.455 36 S N -1.375 114.114 115.700 -0.352 0.000 2.582 36 S HA 0.447 4.917 4.470 0.000 0.000 0.234 36 S C 0.514 175.127 174.600 0.021 0.000 0.961 36 S CA -0.150 58.064 58.200 0.023 0.000 0.953 36 S CB 0.295 63.648 63.200 0.255 0.000 0.800 36 S HN 0.249 nan 8.310 nan 0.000 0.471 37 A N 3.090 125.885 122.820 -0.042 0.000 2.498 37 A HA 0.476 4.796 4.320 0.000 0.000 0.239 37 A C -0.752 176.833 177.584 0.001 0.000 1.068 37 A CA -1.264 50.762 52.037 -0.018 0.000 0.766 37 A CB 0.007 18.985 19.000 -0.037 0.000 1.003 37 A HN 0.325 nan 8.150 nan 0.000 0.497 38 P HA -0.133 nan 4.420 nan 0.000 0.217 38 P C 0.657 177.963 177.300 0.010 0.000 1.148 38 P CA 1.334 64.447 63.100 0.022 0.000 0.828 38 P CB 0.064 31.776 31.700 0.021 0.000 0.783 39 L N -2.176 119.041 121.223 -0.011 0.000 2.857 39 L HA 0.274 4.614 4.340 0.000 0.000 0.249 39 L C 1.056 177.882 176.870 -0.074 0.000 1.172 39 L CA -0.523 54.303 54.840 -0.024 0.000 0.980 39 L CB 0.012 42.063 42.059 -0.013 0.000 1.299 39 L HN -0.240 nan 8.230 nan 0.000 0.535 40 R N 2.360 122.801 120.500 -0.099 0.000 2.878 40 R HA 0.196 4.536 4.340 0.000 0.000 0.239 40 R C -0.760 175.357 176.300 -0.306 0.000 1.515 40 R CA 0.064 56.032 56.100 -0.220 0.000 1.210 40 R CB -0.284 29.915 30.300 -0.168 0.000 1.209 40 R HN 0.097 nan 8.270 nan 0.000 0.610 41 V N 0.947 120.651 119.914 -0.350 0.000 2.588 41 V HA 0.560 4.680 4.120 0.000 0.000 0.304 41 V C -1.229 174.683 176.094 -0.302 0.000 1.042 41 V CA -1.119 61.053 62.300 -0.214 0.000 0.877 41 V CB 1.590 33.395 31.823 -0.030 0.000 0.996 41 V HN 0.377 nan 8.190 nan 0.000 0.425 42 Y N 3.039 123.347 120.300 0.012 0.000 2.402 42 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 42 Y C 0.385 176.293 175.900 0.014 0.000 0.960 42 Y CA -1.010 57.083 58.100 -0.012 0.000 1.228 42 Y CB 1.692 40.107 38.460 -0.075 0.000 1.120 42 Y HN 0.583 nan 8.280 nan 0.000 0.491 43 V N 4.159 124.165 119.914 0.154 0.000 2.599 43 V HA -0.038 4.082 4.120 0.000 0.000 0.300 43 V C 0.759 176.890 176.094 0.062 0.000 1.034 43 V CA 0.498 62.855 62.300 0.095 0.000 1.115 43 V CB 0.964 32.834 31.823 0.079 0.000 0.934 43 V HN 0.902 nan 8.190 nan 0.000 0.485 44 E N 2.590 122.797 120.200 0.012 0.000 2.206 44 E HA 0.190 4.540 4.350 0.000 0.000 0.195 44 E C 0.510 177.072 176.600 -0.063 0.000 0.935 44 E CA 0.270 56.626 56.400 -0.073 0.000 0.875 44 E CB 0.768 30.437 29.700 -0.052 0.000 0.841 44 E HN 0.781 nan 8.360 nan 0.000 0.477 45 E N 0.312 120.520 120.200 0.013 0.000 2.378 45 E HA 0.255 4.605 4.350 0.000 0.000 0.283 45 E C -1.949 174.686 176.600 0.057 0.000 0.979 45 E CA -0.514 55.916 56.400 0.050 0.000 0.795 45 E CB 1.555 31.250 29.700 -0.008 0.000 1.221 45 E HN -0.128 nan 8.360 nan 0.000 0.428 46 L N 3.473 124.775 121.223 0.132 0.000 2.325 46 L HA 0.475 4.815 4.340 0.000 0.000 0.281 46 L C -0.675 176.217 176.870 0.036 0.000 1.004 46 L CA -0.418 54.444 54.840 0.037 0.000 0.823 46 L CB 1.328 43.415 42.059 0.046 0.000 1.236 46 L HN 0.373 nan 8.230 nan 0.000 0.415 47 K N 5.469 125.859 120.400 -0.017 0.000 2.572 47 K HA 0.425 4.745 4.320 0.000 0.000 0.244 47 K C -2.572 174.013 176.600 -0.024 0.000 0.965 47 K CA -1.570 54.710 56.287 -0.011 0.000 0.943 47 K CB 2.292 34.784 32.500 -0.014 0.000 1.154 47 K HN 0.267 nan 8.250 nan 0.000 0.447 48 P HA -0.003 nan 4.420 nan 0.000 0.272 48 P C -0.017 177.282 177.300 -0.001 0.000 1.223 48 P CA -0.072 63.024 63.100 -0.007 0.000 0.784 48 P CB 0.650 32.359 31.700 0.015 0.000 0.923 49 T N -1.643 112.914 114.554 0.005 0.000 2.944 49 T HA 0.419 4.769 4.350 0.000 0.000 0.284 49 T C -1.818 172.891 174.700 0.016 0.000 1.010 49 T CA -1.967 60.138 62.100 0.009 0.000 1.025 49 T CB 0.533 69.407 68.868 0.011 0.000 1.079 49 T HN 0.107 nan 8.240 nan 0.000 0.516 50 P HA 0.079 nan 4.420 nan 0.000 0.216 50 P C 1.574 178.884 177.300 0.017 0.000 1.150 50 P CA 1.037 64.145 63.100 0.012 0.000 0.837 50 P CB -0.321 31.384 31.700 0.008 0.000 0.786 51 G N -1.998 106.814 108.800 0.020 0.000 2.920 51 G HA2 0.255 4.215 3.960 0.000 0.000 0.208 51 G HA3 0.255 4.215 3.960 0.000 0.000 0.208 51 G C 1.052 175.974 174.900 0.037 0.000 1.159 51 G CA 0.498 45.613 45.100 0.024 0.000 0.784 51 G HN 0.449 nan 8.290 nan 0.000 0.535 52 G N -0.362 108.467 108.800 0.049 0.000 2.184 52 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 52 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 52 G C -0.020 174.961 174.900 0.133 0.000 0.995 52 G CA 0.041 45.188 45.100 0.078 0.000 0.651 52 G HN 0.406 nan 8.290 nan 0.000 0.511 53 D N -0.279 120.186 120.400 0.108 0.000 2.377 53 D HA 0.567 5.207 4.640 0.000 0.000 0.245 53 D C 0.099 176.418 176.300 0.033 0.000 1.196 53 D CA -0.019 54.058 54.000 0.127 0.000 0.962 53 D CB 1.580 42.429 40.800 0.081 0.000 1.127 53 D HN 0.224 nan 8.370 nan 0.000 0.471 54 L N 0.763 121.940 121.223 -0.076 0.000 2.372 54 L HA 0.229 4.569 4.340 0.000 0.000 0.273 54 L C -0.431 176.327 176.870 -0.185 0.000 0.989 54 L CA -0.394 54.322 54.840 -0.206 0.000 0.841 54 L CB 1.396 43.154 42.059 -0.501 0.000 1.225 54 L HN 0.244 nan 8.230 nan 0.000 0.414 55 E N 4.794 124.923 120.200 -0.119 0.000 2.229 55 E HA 0.342 4.693 4.350 0.000 0.000 0.283 55 E C -0.971 175.557 176.600 -0.120 0.000 1.030 55 E CA -0.326 56.015 56.400 -0.098 0.000 0.836 55 E CB 0.808 30.476 29.700 -0.055 0.000 1.068 55 E HN 0.574 nan 8.360 nan 0.000 0.401 56 I N 5.466 125.957 120.570 -0.131 0.000 2.330 56 I HA 0.145 4.315 4.170 0.000 0.000 0.289 56 I C -0.803 175.267 176.117 -0.077 0.000 1.001 56 I CA -0.732 60.481 61.300 -0.144 0.000 1.193 56 I CB 0.912 38.789 38.000 -0.204 0.000 1.345 56 I HN 0.332 nan 8.210 nan 0.000 0.461 57 L N 8.262 129.454 121.223 -0.053 0.000 2.265 57 L HA 0.524 4.864 4.340 0.000 0.000 0.289 57 L C -0.341 176.525 176.870 -0.006 0.000 1.033 57 L CA -0.238 54.588 54.840 -0.023 0.000 0.814 57 L CB 1.144 43.192 42.059 -0.018 0.000 1.203 57 L HN 0.427 nan 8.230 nan 0.000 0.423 58 L N 1.532 122.763 121.223 0.014 0.000 2.277 58 L HA 0.848 5.188 4.340 0.000 0.000 0.254 58 L C -0.618 176.297 176.870 0.076 0.000 1.044 58 L CA -0.823 54.047 54.840 0.051 0.000 0.842 58 L CB 1.495 43.589 42.059 0.058 0.000 1.422 58 L HN 0.351 nan 8.230 nan 0.000 0.422 59 Q N 0.420 120.300 119.800 0.135 0.000 2.306 59 Q HA 0.743 5.083 4.340 0.000 0.000 0.265 59 Q C -1.317 174.833 176.000 0.250 0.000 1.022 59 Q CA -0.483 55.418 55.803 0.162 0.000 0.853 59 Q CB 1.945 30.765 28.738 0.137 0.000 1.327 59 Q HN 0.709 nan 8.270 nan 0.000 0.449 60 K N 1.386 121.927 120.400 0.235 0.000 2.542 60 K HA 0.332 4.652 4.320 0.000 0.000 0.259 60 K C -1.653 175.154 176.600 0.346 0.000 0.932 60 K CA -0.654 55.797 56.287 0.274 0.000 0.820 60 K CB 0.828 33.428 32.500 0.167 0.000 1.345 60 K HN 0.478 nan 8.250 nan 0.000 0.432 61 W N 3.243 124.606 121.300 0.105 0.000 2.489 61 W HA 0.131 4.791 4.660 -0.000 0.000 0.327 61 W C 1.189 177.737 176.519 0.049 0.000 1.436 61 W CA 0.962 58.349 57.345 0.070 0.000 1.315 61 W CB 0.314 29.819 29.460 0.076 0.000 1.373 61 W HN 0.969 nan 8.180 nan 0.000 0.557 62 E N 2.039 122.319 120.200 0.133 0.000 2.176 62 E HA 0.034 4.384 4.350 0.000 0.000 0.194 62 E C 0.680 177.303 176.600 0.039 0.000 0.947 62 E CA 0.505 56.956 56.400 0.084 0.000 0.960 62 E CB -0.195 29.533 29.700 0.047 0.000 1.002 62 E HN 0.363 nan 8.360 nan 0.000 0.479 63 N N -0.130 118.549 118.700 -0.037 0.000 2.735 63 N HA 0.381 5.121 4.740 0.000 0.000 0.312 63 N C 0.360 175.783 175.510 -0.145 0.000 1.843 63 N CA 0.564 53.582 53.050 -0.054 0.000 0.945 63 N CB 1.089 39.553 38.487 -0.039 0.000 1.299 63 N HN 0.622 nan 8.380 nan 0.000 0.489 64 G N -0.626 108.018 108.800 -0.259 0.000 2.176 64 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 64 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 64 G C 0.334 174.819 174.900 -0.691 0.000 0.979 64 G CA 0.777 45.576 45.100 -0.502 0.000 0.641 64 G HN 0.747 nan 8.290 nan 0.000 0.530 65 K N -0.926 119.167 120.400 -0.512 0.000 2.350 65 K HA 0.783 5.103 4.320 0.000 0.000 0.241 65 K C 0.258 176.639 176.600 -0.365 0.000 0.994 65 K CA -0.071 55.972 56.287 -0.407 0.000 0.839 65 K CB 1.317 33.692 32.500 -0.208 0.000 1.244 65 K HN 1.117 nan 8.250 nan 0.000 0.443 66 c N 1.649 120.116 118.600 -0.220 0.000 2.499 66 c HA 0.774 5.344 4.570 0.000 0.000 0.386 66 c C 0.424 174.505 174.090 -0.015 0.000 1.293 66 c CA 0.282 56.586 56.329 -0.041 0.000 1.884 66 c CB -1.285 41.231 42.510 0.011 0.000 2.509 66 c HN 0.945 nan 8.230 nan 0.000 0.566 67 A N 5.131 127.972 122.820 0.036 0.000 2.414 67 A HA 0.614 4.934 4.320 0.000 0.000 0.306 67 A C -0.869 176.744 177.584 0.048 0.000 1.054 67 A CA -0.458 51.594 52.037 0.026 0.000 0.724 67 A CB 0.925 19.937 19.000 0.019 0.000 1.267 67 A HN 0.866 nan 8.150 nan 0.000 0.418 68 Q N 1.252 121.070 119.800 0.029 0.000 2.304 68 Q HA 0.364 4.704 4.340 0.000 0.000 0.260 68 Q C -0.894 175.124 176.000 0.029 0.000 0.965 68 Q CA -0.114 55.707 55.803 0.030 0.000 0.898 68 Q CB 0.567 29.314 28.738 0.014 0.000 1.196 68 Q HN 0.465 nan 8.270 nan 0.000 0.402 69 K N 3.380 123.800 120.400 0.034 0.000 2.378 69 K HA 0.460 4.780 4.320 0.000 0.000 0.252 69 K C -1.211 175.396 176.600 0.012 0.000 0.931 69 K CA -0.641 55.661 56.287 0.025 0.000 0.794 69 K CB 1.969 34.490 32.500 0.034 0.000 1.181 69 K HN 0.556 nan 8.250 nan 0.000 0.425 70 K N 2.332 122.734 120.400 0.003 0.000 2.207 70 K HA 0.618 4.938 4.320 0.000 0.000 0.255 70 K C -0.263 176.329 176.600 -0.014 0.000 0.941 70 K CA -0.679 55.602 56.287 -0.011 0.000 0.825 70 K CB 1.647 34.140 32.500 -0.013 0.000 1.119 70 K HN 0.384 nan 8.250 nan 0.000 0.430 71 I N 2.523 123.075 120.570 -0.030 0.000 2.533 71 I HA 0.246 4.416 4.170 0.000 0.000 0.290 71 I C -1.038 175.050 176.117 -0.049 0.000 1.056 71 I CA -1.147 60.134 61.300 -0.032 0.000 1.057 71 I CB 1.880 39.859 38.000 -0.035 0.000 1.240 71 I HN 0.501 nan 8.210 nan 0.000 0.423 72 I N 6.309 126.861 120.570 -0.030 0.000 2.325 72 I HA 0.514 4.684 4.170 0.000 0.000 0.291 72 I C 0.116 176.218 176.117 -0.024 0.000 1.019 72 I CA -0.147 61.135 61.300 -0.029 0.000 1.302 72 I CB 0.888 38.883 38.000 -0.008 0.000 1.401 72 I HN 0.601 nan 8.210 nan 0.000 0.485 73 A N 7.545 130.332 122.820 -0.055 0.000 2.253 73 A HA 0.526 4.846 4.320 0.000 0.000 0.316 73 A C -0.179 177.486 177.584 0.134 0.000 1.327 73 A CA -0.601 51.424 52.037 -0.019 0.000 0.917 73 A CB 0.042 18.895 19.000 -0.245 0.000 1.162 73 A HN 0.734 nan 8.150 nan 0.000 0.535 74 E N 2.452 122.770 120.200 0.197 0.000 2.249 74 E HA 0.226 4.576 4.350 0.000 0.000 0.280 74 E C -0.229 176.517 176.600 0.244 0.000 1.016 74 E CA -0.686 55.826 56.400 0.187 0.000 0.830 74 E CB 1.495 31.250 29.700 0.091 0.000 1.081 74 E HN 0.761 nan 8.360 nan 0.000 0.395 75 K N 0.894 121.394 120.400 0.167 0.000 2.276 75 K HA 0.232 4.552 4.320 0.000 0.000 0.259 75 K C 0.080 176.611 176.600 -0.114 0.000 1.001 75 K CA -0.292 55.950 56.287 -0.076 0.000 0.927 75 K CB 0.618 33.098 32.500 -0.033 0.000 0.969 75 K HN 0.544 nan 8.250 nan 0.000 0.490 76 T N -2.142 112.283 114.554 -0.215 0.000 2.742 76 T HA 0.203 4.553 4.350 0.000 0.000 0.282 76 T C 0.694 175.318 174.700 -0.127 0.000 1.025 76 T CA -0.885 61.133 62.100 -0.138 0.000 1.020 76 T CB 1.315 70.103 68.868 -0.133 0.000 1.317 76 T HN 0.539 nan 8.240 nan 0.000 0.538 77 E N 0.163 120.311 120.200 -0.086 0.000 2.171 77 E HA -0.036 4.314 4.350 0.000 0.000 0.197 77 E C 0.757 177.308 176.600 -0.081 0.000 0.997 77 E CA 0.924 57.283 56.400 -0.068 0.000 0.810 77 E CB -0.291 29.381 29.700 -0.047 0.000 0.738 77 E HN 0.536 nan 8.360 nan 0.000 0.467 78 I N 2.097 122.603 120.570 -0.107 0.000 2.304 78 I HA 0.093 4.263 4.170 0.000 0.000 0.291 78 I C -1.468 174.556 176.117 -0.155 0.000 1.018 78 I CA -2.668 58.570 61.300 -0.104 0.000 1.260 78 I CB 0.292 38.240 38.000 -0.086 0.000 1.390 78 I HN -0.263 nan 8.210 nan 0.000 0.475 79 P HA -0.245 nan 4.420 nan 0.000 0.222 79 P C 0.754 177.940 177.300 -0.189 0.000 1.147 79 P CA 2.221 65.255 63.100 -0.111 0.000 0.958 79 P CB 0.361 32.036 31.700 -0.041 0.000 0.788 80 A N -1.725 121.013 122.820 -0.137 0.000 2.708 80 A HA 0.367 4.687 4.320 0.000 0.000 0.293 80 A C -0.105 177.401 177.584 -0.131 0.000 1.303 80 A CA -0.132 51.857 52.037 -0.079 0.000 0.949 80 A CB -0.120 18.923 19.000 0.073 0.000 1.121 80 A HN 0.017 nan 8.150 nan 0.000 0.542 81 V N 0.541 120.231 119.914 -0.374 0.000 2.448 81 V HA 0.591 4.711 4.120 0.000 0.000 0.295 81 V C -0.963 174.858 176.094 -0.455 0.000 1.025 81 V CA -0.383 61.785 62.300 -0.220 0.000 0.859 81 V CB 1.066 32.815 31.823 -0.123 0.000 0.988 81 V HN 0.427 nan 8.190 nan 0.000 0.431 82 F N 2.653 122.599 119.950 -0.007 0.000 2.561 82 F HA 0.599 5.126 4.527 0.000 0.000 0.321 82 F C 0.350 176.145 175.800 -0.008 0.000 1.065 82 F CA -0.955 57.036 58.000 -0.015 0.000 0.934 82 F CB 1.942 40.921 39.000 -0.035 0.000 1.215 82 F HN 0.217 nan 8.300 nan 0.000 0.471 83 K N 3.378 123.878 120.400 0.166 0.000 2.159 83 K HA 0.741 5.061 4.320 0.000 0.000 0.266 83 K C -0.852 175.805 176.600 0.095 0.000 0.975 83 K CA -0.614 55.732 56.287 0.097 0.000 0.865 83 K CB 1.941 34.475 32.500 0.057 0.000 1.087 83 K HN 0.640 nan 8.250 nan 0.000 0.446 84 I N -1.907 118.702 120.570 0.066 0.000 3.042 84 I HA 0.455 4.625 4.170 0.000 0.000 0.310 84 I C -0.882 175.255 176.117 0.034 0.000 1.117 84 I CA -0.797 60.528 61.300 0.042 0.000 1.003 84 I CB 2.321 40.339 38.000 0.030 0.000 1.228 84 I HN 0.335 nan 8.210 nan 0.000 0.443 85 D N 2.968 123.383 120.400 0.025 0.000 2.739 85 D HA 0.712 5.352 4.640 0.000 0.000 0.335 85 D C -0.893 175.419 176.300 0.020 0.000 1.216 85 D CA -0.002 54.011 54.000 0.022 0.000 0.808 85 D CB 0.954 41.766 40.800 0.019 0.000 1.121 85 D HN 0.946 nan 8.370 nan 0.000 0.499 86 A N 0.552 123.386 122.820 0.022 0.000 2.594 86 A HA 0.623 4.943 4.320 0.000 0.000 0.291 86 A C 0.221 177.821 177.584 0.026 0.000 1.105 86 A CA -0.603 51.446 52.037 0.021 0.000 0.694 86 A CB 0.673 19.683 19.000 0.017 0.000 1.291 86 A HN 0.326 nan 8.150 nan 0.000 0.410 87 L N 0.409 121.648 121.223 0.027 0.000 4.179 87 L HA -0.323 4.017 4.340 0.000 0.000 0.418 87 L C 0.575 177.462 176.870 0.028 0.000 1.168 87 L CA 0.567 55.425 54.840 0.030 0.000 0.972 87 L CB -1.795 40.284 42.059 0.034 0.000 2.005 87 L HN 0.908 nan 8.230 nan 0.000 0.935 88 N N -1.543 117.173 118.700 0.026 0.000 2.732 88 N HA -0.171 4.569 4.740 0.000 0.000 0.250 88 N C 0.367 175.893 175.510 0.027 0.000 1.097 88 N CA 1.788 54.852 53.050 0.024 0.000 0.812 88 N CB -0.581 37.919 38.487 0.022 0.000 1.148 88 N HN 0.646 nan 8.380 nan 0.000 0.572 89 E N 0.431 120.650 120.200 0.032 0.000 2.222 89 E HA 0.323 4.673 4.350 0.000 0.000 0.272 89 E C 1.235 177.858 176.600 0.038 0.000 0.982 89 E CA -0.433 55.990 56.400 0.038 0.000 0.842 89 E CB 0.794 30.523 29.700 0.049 0.000 1.144 89 E HN 0.386 nan 8.360 nan 0.000 0.397 90 N N 0.685 119.409 118.700 0.041 0.000 2.143 90 N HA 0.078 4.818 4.740 0.000 0.000 0.222 90 N C -0.409 175.132 175.510 0.053 0.000 1.264 90 N CA -0.095 52.979 53.050 0.041 0.000 0.897 90 N CB 0.879 39.385 38.487 0.031 0.000 1.092 90 N HN 0.177 nan 8.380 nan 0.000 0.516 91 K N -0.233 120.206 120.400 0.066 0.000 2.527 91 K HA 0.590 4.910 4.320 0.000 0.000 0.260 91 K C -1.931 174.739 176.600 0.117 0.000 0.937 91 K CA -0.665 55.674 56.287 0.086 0.000 0.826 91 K CB 2.868 35.409 32.500 0.069 0.000 1.359 91 K HN -0.133 nan 8.250 nan 0.000 0.434 92 V N 4.393 124.403 119.914 0.160 0.000 2.577 92 V HA 0.476 4.596 4.120 0.000 0.000 0.303 92 V C -1.315 174.931 176.094 0.253 0.000 1.042 92 V CA -0.885 61.531 62.300 0.193 0.000 0.872 92 V CB 1.684 33.557 31.823 0.083 0.000 0.998 92 V HN 0.516 nan 8.190 nan 0.000 0.423 93 L N 5.900 127.265 121.223 0.237 0.000 2.345 93 L HA 0.503 4.843 4.340 0.000 0.000 0.274 93 L C -0.181 176.819 176.870 0.217 0.000 0.999 93 L CA -0.502 54.455 54.840 0.195 0.000 0.849 93 L CB 1.478 43.612 42.059 0.125 0.000 1.220 93 L HN 0.331 nan 8.230 nan 0.000 0.422 94 V N 4.804 124.847 119.914 0.215 0.000 2.439 94 V HA 0.044 4.164 4.120 0.000 0.000 0.271 94 V C 1.350 177.514 176.094 0.117 0.000 1.040 94 V CA -0.185 62.213 62.300 0.164 0.000 1.002 94 V CB 1.702 33.601 31.823 0.126 0.000 1.000 94 V HN 0.543 nan 8.190 nan 0.000 0.477 95 L N 3.158 124.449 121.223 0.113 0.000 2.249 95 L HA 0.327 4.667 4.340 0.000 0.000 0.207 95 L C 0.623 177.535 176.870 0.070 0.000 1.090 95 L CA 1.205 56.097 54.840 0.086 0.000 0.802 95 L CB -0.518 41.597 42.059 0.093 0.000 0.947 95 L HN 0.909 nan 8.230 nan 0.000 0.453 96 D N -2.993 117.441 120.400 0.056 0.000 2.751 96 D HA 0.384 5.024 4.640 0.000 0.000 0.236 96 D C -1.011 175.223 176.300 -0.110 0.000 1.196 96 D CA -0.169 53.848 54.000 0.028 0.000 0.741 96 D CB 1.278 42.168 40.800 0.149 0.000 1.474 96 D HN -0.150 nan 8.370 nan 0.000 0.452 97 T N 0.347 114.714 114.554 -0.311 0.000 2.786 97 T HA 0.451 4.801 4.350 0.000 0.000 0.316 97 T C -1.458 172.798 174.700 -0.741 0.000 1.503 97 T CA -0.331 61.355 62.100 -0.689 0.000 1.019 97 T CB 1.175 69.644 68.868 -0.666 0.000 1.415 97 T HN 0.426 nan 8.240 nan 0.000 0.496 98 D N 0.827 120.732 120.400 -0.826 0.000 2.535 98 D HA 0.153 4.793 4.640 0.000 0.000 0.229 98 D C 0.715 176.992 176.300 -0.037 0.000 1.238 98 D CA -0.185 53.630 54.000 -0.308 0.000 0.824 98 D CB -0.395 40.353 40.800 -0.086 0.000 1.045 98 D HN 0.662 nan 8.370 nan 0.000 0.500 99 Y N 0.143 120.437 120.300 -0.011 0.000 2.919 99 Y HA -0.438 4.112 4.550 0.000 0.000 0.489 99 Y C 2.378 178.334 175.900 0.093 0.000 1.116 99 Y CA 2.611 60.781 58.100 0.116 0.000 2.847 99 Y CB -1.628 36.871 38.460 0.065 0.000 0.845 99 Y HN 0.405 nan 8.280 nan 0.000 0.542 100 K N -0.008 120.499 120.400 0.179 0.000 2.323 100 K HA 0.233 4.553 4.320 0.000 0.000 0.197 100 K C 1.631 178.257 176.600 0.044 0.000 1.043 100 K CA 1.443 57.777 56.287 0.079 0.000 0.997 100 K CB -0.004 32.547 32.500 0.086 0.000 0.807 100 K HN 0.575 nan 8.250 nan 0.000 0.497 101 K N -2.038 118.438 120.400 0.127 0.000 2.410 101 K HA 0.231 4.551 4.320 0.000 0.000 0.204 101 K C -0.354 176.482 176.600 0.393 0.000 1.268 101 K CA 0.248 56.662 56.287 0.212 0.000 0.896 101 K CB 0.788 33.466 32.500 0.296 0.000 1.401 101 K HN 0.496 nan 8.250 nan 0.000 0.479 102 Y N -0.328 120.172 120.300 0.333 0.000 2.524 102 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 102 Y C -1.487 174.557 175.900 0.239 0.000 1.005 102 Y CA -1.540 56.786 58.100 0.377 0.000 1.025 102 Y CB 1.206 39.772 38.460 0.176 0.000 1.275 102 Y HN -0.115 nan 8.280 nan 0.000 0.460 103 L N 4.456 125.660 121.223 -0.032 0.000 2.408 103 L HA 0.716 5.056 4.340 0.000 0.000 0.268 103 L C -1.902 174.948 176.870 -0.034 0.000 0.986 103 L CA -0.822 53.832 54.840 -0.310 0.000 0.820 103 L CB 1.828 43.392 42.059 -0.825 0.000 1.303 103 L HN 0.828 nan 8.230 nan 0.000 0.411 104 L N 5.114 126.382 121.223 0.075 0.000 2.329 104 L HA 0.686 5.026 4.340 0.000 0.000 0.279 104 L C -0.802 176.179 176.870 0.185 0.000 1.014 104 L CA -0.649 54.277 54.840 0.143 0.000 0.814 104 L CB 1.533 43.738 42.059 0.243 0.000 1.257 104 L HN 0.628 nan 8.230 nan 0.000 0.424 105 F N 0.373 120.328 119.950 0.009 0.000 2.686 105 F HA 0.824 5.351 4.527 0.000 0.000 0.311 105 F C -1.140 174.688 175.800 0.047 0.000 1.128 105 F CA -1.130 56.872 58.000 0.002 0.000 0.946 105 F CB 1.220 40.177 39.000 -0.072 0.000 1.336 105 F HN 0.381 nan 8.300 nan 0.000 0.457 106 c N 2.549 121.235 118.600 0.144 0.000 2.779 106 c HA 0.871 5.441 4.570 0.000 0.000 0.314 106 c C -0.428 173.786 174.090 0.208 0.000 1.231 106 c CA -0.822 55.532 56.329 0.042 0.000 1.652 106 c CB 1.792 44.328 42.510 0.043 0.000 2.198 106 c HN 0.954 nan 8.230 nan 0.000 0.483 107 M N 1.858 121.533 119.600 0.125 0.000 2.457 107 M HA 0.866 5.346 4.480 0.000 0.000 0.300 107 M C -1.175 175.171 176.300 0.077 0.000 1.141 107 M CA -0.221 55.165 55.300 0.145 0.000 0.901 107 M CB 2.203 34.910 32.600 0.178 0.000 1.687 107 M HN 0.887 nan 8.290 nan 0.000 0.449 108 E N 1.119 121.361 120.200 0.071 0.000 2.416 108 E HA 0.393 4.743 4.350 0.000 0.000 0.280 108 E C -1.888 174.738 176.600 0.044 0.000 1.055 108 E CA -1.040 55.388 56.400 0.047 0.000 0.825 108 E CB 1.531 31.255 29.700 0.039 0.000 1.312 108 E HN 0.699 nan 8.360 nan 0.000 0.452 109 N N 0.825 119.544 118.700 0.033 0.000 2.457 109 N HA 0.180 4.920 4.740 0.000 0.000 0.250 109 N C 0.835 176.359 175.510 0.024 0.000 0.982 109 N CA 0.794 53.861 53.050 0.028 0.000 0.941 109 N CB 1.486 39.988 38.487 0.024 0.000 1.120 109 N HN 0.781 nan 8.380 nan 0.000 0.505 110 S N 3.475 119.189 115.700 0.024 0.000 2.381 110 S HA -0.289 4.181 4.470 0.000 0.000 0.230 110 S C 1.866 176.475 174.600 0.014 0.000 1.052 110 S CA 2.361 60.572 58.200 0.018 0.000 1.068 110 S CB -0.455 62.755 63.200 0.017 0.000 0.918 110 S HN 0.750 nan 8.310 nan 0.000 0.448 111 A N 0.123 122.952 122.820 0.014 0.000 1.849 111 A HA 0.001 4.321 4.320 0.000 0.000 0.217 111 A C 1.456 179.047 177.584 0.011 0.000 1.202 111 A CA 2.115 54.159 52.037 0.011 0.000 0.629 111 A CB -0.282 18.725 19.000 0.011 0.000 0.834 111 A HN 0.471 nan 8.150 nan 0.000 0.447 112 E N -1.122 119.086 120.200 0.013 0.000 2.795 112 E HA 0.389 4.739 4.350 0.000 0.000 0.226 112 E C -2.264 174.345 176.600 0.014 0.000 1.088 112 E CA -2.701 53.706 56.400 0.012 0.000 0.812 112 E CB 0.936 30.642 29.700 0.010 0.000 1.328 112 E HN 0.133 nan 8.360 nan 0.000 0.410 113 P HA -0.166 nan 4.420 nan 0.000 0.214 113 P C 0.640 177.950 177.300 0.017 0.000 1.163 113 P CA 1.314 64.424 63.100 0.016 0.000 0.889 113 P CB 0.384 32.091 31.700 0.013 0.000 0.790 114 E N -0.867 119.344 120.200 0.019 0.000 2.204 114 E HA -0.200 4.150 4.350 0.000 0.000 0.195 114 E C 1.718 178.337 176.600 0.031 0.000 0.990 114 E CA 0.777 57.194 56.400 0.029 0.000 0.821 114 E CB -0.346 29.374 29.700 0.033 0.000 0.750 114 E HN 0.232 nan 8.360 nan 0.000 0.477 115 Q N -0.698 119.114 119.800 0.020 0.000 2.444 115 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 115 Q C 1.194 177.205 176.000 0.018 0.000 0.948 115 Q CA 0.430 56.243 55.803 0.016 0.000 0.946 115 Q CB 0.711 29.455 28.738 0.010 0.000 1.027 115 Q HN -0.023 nan 8.270 nan 0.000 0.513 116 S N -1.363 114.349 115.700 0.020 0.000 2.648 116 S HA 0.209 4.679 4.470 0.000 0.000 0.270 116 S C -0.351 174.260 174.600 0.019 0.000 1.080 116 S CA -0.413 57.799 58.200 0.019 0.000 1.159 116 S CB 0.404 63.617 63.200 0.021 0.000 1.091 116 S HN 0.227 nan 8.310 nan 0.000 0.605 117 L N 3.426 124.658 121.223 0.015 0.000 2.315 117 L HA 0.713 5.053 4.340 0.000 0.000 0.283 117 L C -0.269 176.599 176.870 -0.003 0.000 1.089 117 L CA 0.019 54.863 54.840 0.007 0.000 0.833 117 L CB 0.270 42.328 42.059 -0.001 0.000 1.170 117 L HN 0.171 nan 8.230 nan 0.000 0.442 118 A N 4.713 127.528 122.820 -0.008 0.000 2.401 118 A HA 0.817 5.137 4.320 0.000 0.000 0.310 118 A C -1.069 176.472 177.584 -0.072 0.000 1.075 118 A CA -0.534 51.485 52.037 -0.030 0.000 0.746 118 A CB 1.238 20.222 19.000 -0.027 0.000 1.277 118 A HN 0.742 nan 8.150 nan 0.000 0.425 119 c N 0.758 119.312 118.600 -0.076 0.000 2.712 119 c HA 0.779 5.349 4.570 0.000 0.000 0.308 119 c C -0.369 173.670 174.090 -0.086 0.000 1.201 119 c CA -0.630 55.623 56.329 -0.126 0.000 1.554 119 c CB 1.546 44.062 42.510 0.009 0.000 2.117 119 c HN 0.921 nan 8.230 nan 0.000 0.480 120 Q N 0.219 119.738 119.800 -0.470 0.000 2.413 120 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 120 Q C -1.125 174.489 176.000 -0.643 0.000 1.099 120 Q CA -0.431 55.039 55.803 -0.554 0.000 0.814 120 Q CB 2.484 30.865 28.738 -0.595 0.000 1.379 120 Q HN 0.832 nan 8.270 nan 0.000 0.436 121 C N 3.833 122.595 119.300 -0.897 0.000 2.264 121 C HA 0.545 5.005 4.460 0.000 0.000 0.322 121 C C -0.439 174.443 174.990 -0.180 0.000 1.210 121 C CA -0.444 58.215 59.018 -0.597 0.000 1.539 121 C CB -1.125 26.072 27.740 -0.905 0.000 2.167 121 C HN 0.677 nan 8.230 nan 0.000 0.463 122 L N 6.886 128.106 121.223 -0.006 0.000 2.334 122 L HA 0.756 5.096 4.340 0.000 0.000 0.277 122 L C 0.228 177.357 176.870 0.432 0.000 1.075 122 L CA -0.356 54.590 54.840 0.177 0.000 0.804 122 L CB 1.352 43.391 42.059 -0.033 0.000 1.174 122 L HN 0.603 nan 8.230 nan 0.000 0.438 123 V N -0.131 120.131 119.914 0.580 0.000 3.102 123 V HA 0.549 4.669 4.120 0.000 0.000 0.312 123 V C 0.507 176.870 176.094 0.449 0.000 1.135 123 V CA -0.980 61.641 62.300 0.536 0.000 1.022 123 V CB 2.324 34.325 31.823 0.296 0.000 1.056 123 V HN 0.658 nan 8.190 nan 0.000 0.436 124 R N 0.542 121.106 120.500 0.107 0.000 2.140 124 R HA 0.164 4.504 4.340 0.000 0.000 0.213 124 R C 0.844 177.195 176.300 0.084 0.000 1.059 124 R CA 1.278 57.262 56.100 -0.193 0.000 1.000 124 R CB -0.042 30.048 30.300 -0.349 0.000 0.910 124 R HN 0.977 nan 8.270 nan 0.000 0.455 125 T N -0.028 114.579 114.554 0.089 0.000 2.940 125 T HA 0.389 4.739 4.350 0.000 0.000 0.288 125 T C -2.586 171.994 174.700 -0.200 0.000 1.033 125 T CA -2.137 59.964 62.100 0.001 0.000 1.033 125 T CB 2.608 71.461 68.868 -0.025 0.000 1.079 125 T HN -0.093 nan 8.240 nan 0.000 0.496 126 P HA 0.396 nan 4.420 nan 0.000 0.225 126 P C -0.693 176.447 177.300 -0.267 0.000 1.813 126 P CA 0.012 62.713 63.100 -0.665 0.000 1.013 126 P CB -0.111 31.103 31.700 -0.809 0.000 1.961 127 E N -0.166 119.946 120.200 -0.147 0.000 2.366 127 E HA 0.233 4.583 4.350 0.000 0.000 0.278 127 E C -1.089 175.502 176.600 -0.015 0.000 0.923 127 E CA -1.160 55.203 56.400 -0.063 0.000 0.761 127 E CB 3.440 33.114 29.700 -0.044 0.000 1.231 127 E HN -0.075 nan 8.360 nan 0.000 0.443 128 V N 3.184 123.097 119.914 -0.002 0.000 2.364 128 V HA 0.086 4.206 4.120 0.000 0.000 0.252 128 V C -0.703 175.400 176.094 0.014 0.000 1.075 128 V CA 0.109 62.418 62.300 0.015 0.000 1.033 128 V CB 0.392 32.224 31.823 0.015 0.000 1.116 128 V HN 0.582 nan 8.190 nan 0.000 0.488 129 D N 4.935 125.350 120.400 0.025 0.000 2.352 129 D HA 0.152 4.792 4.640 0.000 0.000 0.245 129 D C 1.033 177.335 176.300 0.003 0.000 1.224 129 D CA -0.021 53.992 54.000 0.022 0.000 0.879 129 D CB 1.036 41.864 40.800 0.047 0.000 1.057 129 D HN 0.631 nan 8.370 nan 0.000 0.491 130 D N 3.047 123.446 120.400 -0.002 0.000 2.182 130 D HA -0.191 4.449 4.640 0.000 0.000 0.201 130 D C 1.372 177.655 176.300 -0.028 0.000 0.986 130 D CA 0.853 54.848 54.000 -0.009 0.000 0.847 130 D CB 0.261 41.058 40.800 -0.006 0.000 0.942 130 D HN 0.671 nan 8.370 nan 0.000 0.467 131 E N 0.736 120.912 120.200 -0.040 0.000 2.051 131 E HA -0.164 4.186 4.350 0.000 0.000 0.192 131 E C 2.078 178.576 176.600 -0.170 0.000 0.991 131 E CA 1.193 57.543 56.400 -0.082 0.000 0.799 131 E CB 0.013 29.672 29.700 -0.067 0.000 0.748 131 E HN 0.167 nan 8.360 nan 0.000 0.449 132 A N 0.707 123.413 122.820 -0.190 0.000 1.902 132 A HA -0.189 4.131 4.320 0.000 0.000 0.217 132 A C 2.198 179.714 177.584 -0.113 0.000 1.181 132 A CA 1.525 53.390 52.037 -0.286 0.000 0.623 132 A CB -0.418 18.521 19.000 -0.102 0.000 0.818 132 A HN 0.295 nan 8.150 nan 0.000 0.443 133 M N -0.788 118.792 119.600 -0.033 0.000 2.175 133 M HA -0.139 4.341 4.480 0.000 0.000 0.264 133 M C 2.119 178.454 176.300 0.059 0.000 1.063 133 M CA 1.882 57.209 55.300 0.045 0.000 1.119 133 M CB -0.933 31.687 32.600 0.033 0.000 1.377 133 M HN 0.753 nan 8.290 nan 0.000 0.415 134 E N 0.435 120.633 120.200 -0.003 0.000 2.072 134 E HA -0.245 4.105 4.350 0.000 0.000 0.191 134 E C 1.992 178.582 176.600 -0.017 0.000 0.985 134 E CA 1.420 57.812 56.400 -0.013 0.000 0.801 134 E CB 0.094 29.776 29.700 -0.030 0.000 0.750 134 E HN 0.278 nan 8.360 nan 0.000 0.452 135 K N -0.287 120.087 120.400 -0.044 0.000 2.097 135 K HA -0.144 4.176 4.320 0.000 0.000 0.205 135 K C 1.819 178.447 176.600 0.047 0.000 1.050 135 K CA 1.279 57.544 56.287 -0.036 0.000 0.938 135 K CB -0.375 32.042 32.500 -0.138 0.000 0.718 135 K HN 0.151 nan 8.250 nan 0.000 0.442 136 F N 1.866 121.768 119.950 -0.079 0.000 2.075 136 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 136 F C 1.568 177.335 175.800 -0.054 0.000 1.113 136 F CA 1.921 59.889 58.000 -0.052 0.000 1.218 136 F CB -0.651 38.322 39.000 -0.045 0.000 0.984 136 F HN 0.110 nan 8.300 nan 0.000 0.472 137 D N 0.220 120.595 120.400 -0.043 0.000 2.157 137 D HA -0.238 4.402 4.640 0.000 0.000 0.191 137 D C 2.209 178.411 176.300 -0.163 0.000 1.004 137 D CA 1.958 55.877 54.000 -0.134 0.000 0.854 137 D CB -0.145 40.630 40.800 -0.042 0.000 0.936 137 D HN 0.312 nan 8.370 nan 0.000 0.446 138 K N -0.061 120.276 120.400 -0.105 0.000 2.002 138 K HA -0.054 4.266 4.320 0.000 0.000 0.209 138 K C 2.179 178.708 176.600 -0.118 0.000 1.048 138 K CA 1.229 57.463 56.287 -0.089 0.000 0.930 138 K CB -0.195 32.276 32.500 -0.049 0.000 0.714 138 K HN 0.079 nan 8.250 nan 0.000 0.438 139 A N 1.092 123.832 122.820 -0.133 0.000 1.940 139 A HA -0.161 4.159 4.320 0.000 0.000 0.219 139 A C 2.039 179.492 177.584 -0.218 0.000 1.176 139 A CA 1.349 53.303 52.037 -0.139 0.000 0.631 139 A CB -0.465 18.475 19.000 -0.100 0.000 0.814 139 A HN 0.103 nan 8.150 nan 0.000 0.446 140 L N 0.130 121.142 121.223 -0.351 0.000 2.056 140 L HA -0.124 4.217 4.340 0.000 0.000 0.207 140 L C 2.694 179.422 176.870 -0.237 0.000 1.078 140 L CA 2.148 56.764 54.840 -0.373 0.000 0.749 140 L CB -0.993 40.750 42.059 -0.528 0.000 0.901 140 L HN 0.430 nan 8.230 nan 0.000 0.433 141 K N -0.091 120.195 120.400 -0.189 0.000 2.173 141 K HA -0.145 4.175 4.320 0.000 0.000 0.207 141 K C 1.753 178.284 176.600 -0.115 0.000 1.046 141 K CA 1.291 57.496 56.287 -0.136 0.000 0.929 141 K CB -0.624 31.814 32.500 -0.104 0.000 0.720 141 K HN 0.485 nan 8.250 nan 0.000 0.453 142 A N -0.462 122.293 122.820 -0.109 0.000 2.387 142 A HA 0.439 4.759 4.320 0.000 0.000 0.234 142 A C 0.489 178.019 177.584 -0.090 0.000 1.253 142 A CA -0.301 51.685 52.037 -0.084 0.000 0.894 142 A CB -0.021 18.941 19.000 -0.064 0.000 0.963 142 A HN 0.391 nan 8.150 nan 0.000 0.508 143 L N 0.544 121.694 121.223 -0.121 0.000 2.334 143 L HA 0.387 4.727 4.340 0.000 0.000 0.273 143 L C -2.083 174.699 176.870 -0.147 0.000 1.013 143 L CA -2.270 52.498 54.840 -0.120 0.000 0.816 143 L CB 2.029 44.005 42.059 -0.137 0.000 1.278 143 L HN -0.010 nan 8.230 nan 0.000 0.431 144 P HA 0.093 nan 4.420 nan 0.000 0.226 144 P C -0.617 176.504 177.300 -0.298 0.000 1.783 144 P CA -0.245 62.755 63.100 -0.167 0.000 0.980 144 P CB 0.115 31.788 31.700 -0.045 0.000 1.967 145 M N 1.087 120.467 119.600 -0.368 0.000 2.255 145 M HA 0.205 4.686 4.480 0.000 0.000 0.336 145 M C 0.971 176.895 176.300 -0.626 0.000 1.135 145 M CA -0.209 54.882 55.300 -0.348 0.000 1.145 145 M CB -0.172 32.287 32.600 -0.235 0.000 1.473 145 M HN 0.254 nan 8.290 nan 0.000 0.462 146 H N -0.056 118.986 119.070 -0.046 0.000 3.540 146 H HA 0.519 5.075 4.556 0.000 0.000 0.259 146 H C -0.650 174.656 175.328 -0.037 0.000 1.197 146 H CA -0.119 55.906 56.048 -0.039 0.000 1.136 146 H CB 1.412 31.155 29.762 -0.032 0.000 1.605 146 H HN 0.537 nan 8.280 nan 0.000 0.657 147 I N 0.610 121.201 120.570 0.034 0.000 2.894 147 I HA 0.524 4.694 4.170 0.000 0.000 0.302 147 I C -1.499 174.606 176.117 -0.020 0.000 1.188 147 I CA -0.825 60.477 61.300 0.005 0.000 1.014 147 I CB 1.992 39.997 38.000 0.008 0.000 1.242 147 I HN -0.042 nan 8.210 nan 0.000 0.430 148 R N 6.361 126.845 120.500 -0.027 0.000 2.566 148 R HA 0.726 5.066 4.340 0.000 0.000 0.271 148 R C -1.963 174.303 176.300 -0.058 0.000 1.071 148 R CA -0.685 55.404 56.100 -0.019 0.000 0.915 148 R CB 2.247 32.532 30.300 -0.024 0.000 1.228 148 R HN 0.496 nan 8.270 nan 0.000 0.449 149 L N 1.295 122.468 121.223 -0.084 0.000 2.445 149 L HA 0.646 4.986 4.340 0.000 0.000 0.262 149 L C -0.726 175.939 176.870 -0.340 0.000 0.974 149 L CA -0.822 53.862 54.840 -0.259 0.000 0.822 149 L CB 2.448 44.323 42.059 -0.306 0.000 1.339 149 L HN 0.761 nan 8.230 nan 0.000 0.409 150 S N 0.945 116.339 115.700 -0.510 0.000 2.536 150 S HA 0.789 5.259 4.470 0.000 0.000 0.271 150 S C -1.299 172.984 174.600 -0.529 0.000 1.134 150 S CA -0.642 57.330 58.200 -0.379 0.000 0.897 150 S CB 1.568 64.693 63.200 -0.124 0.000 1.094 150 S HN 0.298 nan 8.310 nan 0.000 0.473 151 F N 2.381 122.351 119.950 0.033 0.000 2.492 151 F HA 0.556 5.083 4.527 -0.000 0.000 0.327 151 F C 0.692 176.502 175.800 0.015 0.000 1.079 151 F CA -0.748 57.275 58.000 0.038 0.000 0.967 151 F CB 1.511 40.554 39.000 0.072 0.000 1.169 151 F HN 0.819 nan 8.300 nan 0.000 0.472 152 N N 1.228 120.033 118.700 0.175 0.000 2.405 152 N HA 0.451 5.191 4.740 0.000 0.000 0.269 152 N C -2.089 173.463 175.510 0.069 0.000 1.249 152 N CA -1.386 51.717 53.050 0.087 0.000 0.974 152 N CB -0.937 37.582 38.487 0.053 0.000 1.204 152 N HN 0.373 nan 8.380 nan 0.000 0.565 153 P HA -0.131 nan 4.420 nan 0.000 0.217 153 P C 1.502 178.789 177.300 -0.023 0.000 1.150 153 P CA 3.167 66.254 63.100 -0.021 0.000 0.832 153 P CB -1.075 nan 31.700 nan 0.000 0.787 154 T N -1.238 113.317 114.554 0.002 0.000 2.720 154 T HA -0.280 4.070 4.350 0.000 0.000 0.268 154 T C 2.060 176.761 174.700 0.001 0.000 1.037 154 T CA 2.101 64.202 62.100 0.002 0.000 1.144 154 T CB -0.867 nan 68.868 nan 0.000 0.864 154 T HN 0.361 nan 8.240 nan 0.000 0.444 155 Q N -0.080 119.738 119.800 0.030 0.000 2.187 155 Q HA 0.226 4.566 4.340 0.000 0.000 0.199 155 Q C 2.370 178.339 176.000 -0.052 0.000 0.957 155 Q CA 0.488 56.303 55.803 0.019 0.000 0.857 155 Q CB -0.073 28.761 28.738 0.160 0.000 0.929 155 Q HN 0.597 nan 8.270 nan 0.000 0.453 156 L N 0.274 121.481 121.223 -0.027 0.000 2.141 156 L HA -0.153 4.187 4.340 0.000 0.000 0.209 156 L C 1.731 178.556 176.870 -0.075 0.000 1.094 156 L CA 1.073 55.875 54.840 -0.063 0.000 0.763 156 L CB -0.124 41.853 42.059 -0.137 0.000 0.908 156 L HN 0.214 nan 8.230 nan 0.000 0.437 157 E N 0.157 120.309 120.200 -0.080 0.000 2.299 157 E HA -0.071 4.279 4.350 0.000 0.000 0.193 157 E C 1.083 177.684 176.600 0.002 0.000 0.998 157 E CA 0.824 57.205 56.400 -0.031 0.000 0.851 157 E CB 0.249 29.921 29.700 -0.046 0.000 0.795 157 E HN 0.477 nan 8.360 nan 0.000 0.492 158 E N 1.291 121.471 120.200 -0.033 0.000 3.351 158 E HA 0.122 4.472 4.350 0.000 0.000 0.220 158 E C 0.557 177.074 176.600 -0.139 0.000 1.150 158 E CA -0.346 56.022 56.400 -0.053 0.000 1.359 158 E CB -0.206 29.473 29.700 -0.036 0.000 1.365 158 E HN 0.111 nan 8.360 nan 0.000 0.434 159 Q N -0.555 119.147 119.800 -0.163 0.000 1.978 159 Q HA -0.143 4.197 4.340 0.000 0.000 0.211 159 Q C 1.550 177.048 176.000 -0.836 0.000 1.013 159 Q CA 2.281 57.848 55.803 -0.394 0.000 0.869 159 Q CB -0.177 28.430 28.738 -0.219 0.000 0.953 159 Q HN 0.779 nan 8.270 nan 0.000 0.415 160 c N 0.000 118.235 118.600 -0.608 0.000 2.653 160 c HA 0.000 4.570 4.570 0.000 0.000 0.325 160 c CA 0.000 56.051 56.329 -0.464 0.000 1.963 160 c CB 0.000 42.363 42.510 -0.245 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568