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 3fmi_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMTILVVTG TGTGVGKTVV CAALASAARQ AGIDVAVCKP VQTGTARGDD DATA SEQUENCE DLAEVGRLAG VTQLAGLARY PQPMAPAAAA EHAGMALPAR DQIVRLIADL DATA SEQUENCE DRPGRLTLVE GAGGLLVELA EPGVTLRDVA VDVAAAALVV VTADLGTLNH DATA SEQUENCE TKLTLEALAA QQVSXAGLVI GSWPDPPGLV AASNRSALAR IAMVRAALPA DATA SEQUENCE GAASLDAGDF AAMSAAAFDR NWVAGLV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.453 174.600 -0.244 0.000 1.055 -1 S CA 0.000 58.045 58.200 -0.258 0.000 1.107 -1 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 0 H N 1.735 120.796 119.070 -0.016 0.000 2.355 0 H HA 0.296 4.853 4.556 0.002 0.000 0.303 0 H C 1.283 176.596 175.328 -0.024 0.000 1.061 0 H CA 0.662 56.698 56.048 -0.019 0.000 1.368 0 H CB -0.039 29.712 29.762 -0.018 0.000 1.412 0 H HN 0.678 nan 8.280 nan 0.000 0.523 1 M N 2.416 122.068 119.600 0.087 0.000 2.187 1 M HA -0.162 4.319 4.480 0.001 0.000 0.448 1 M C -0.605 175.691 176.300 -0.007 0.000 1.308 1 M CA 0.803 56.115 55.300 0.020 0.000 0.727 1 M CB 0.291 32.891 32.600 -0.001 0.000 1.947 1 M HN 0.149 nan 8.290 nan 0.000 0.535 2 T N 7.380 121.921 114.554 -0.021 0.000 2.869 2 T HA 0.561 4.912 4.350 0.001 0.000 0.295 2 T C -0.142 174.535 174.700 -0.039 0.000 0.987 2 T CA -0.276 61.801 62.100 -0.038 0.000 1.109 2 T CB 0.232 69.062 68.868 -0.063 0.000 0.932 2 T HN 0.522 nan 8.240 nan 0.000 0.518 3 I N 3.675 124.224 120.570 -0.034 0.000 2.466 3 I HA 0.451 4.622 4.170 0.001 0.000 0.289 3 I C -0.748 175.357 176.117 -0.019 0.000 1.026 3 I CA -0.749 60.536 61.300 -0.025 0.000 1.078 3 I CB 1.897 39.886 38.000 -0.018 0.000 1.249 3 I HN 0.304 nan 8.210 nan 0.000 0.429 4 L N 7.079 128.292 121.223 -0.015 0.000 2.376 4 L HA 0.508 4.849 4.340 0.001 0.000 0.275 4 L C -0.344 176.536 176.870 0.017 0.000 0.987 4 L CA -0.932 53.910 54.840 0.003 0.000 0.828 4 L CB 2.091 44.147 42.059 -0.005 0.000 1.249 4 L HN 0.453 nan 8.230 nan 0.000 0.409 5 V N 3.188 123.118 119.914 0.027 0.000 2.583 5 V HA 0.429 4.550 4.120 0.001 0.000 0.287 5 V C -0.185 175.937 176.094 0.047 0.000 1.051 5 V CA -0.411 61.908 62.300 0.031 0.000 1.010 5 V CB 1.428 33.267 31.823 0.027 0.000 0.988 5 V HN 0.416 nan 8.190 nan 0.000 0.478 6 V N 4.972 124.915 119.914 0.048 0.000 2.328 6 V HA 0.497 4.618 4.120 0.001 0.000 0.278 6 V C 0.460 176.585 176.094 0.053 0.000 1.021 6 V CA 0.194 62.532 62.300 0.062 0.000 0.838 6 V CB 0.800 32.666 31.823 0.070 0.000 0.999 6 V HN 1.169 nan 8.190 nan 0.000 0.447 7 T N 3.320 117.906 114.554 0.053 0.000 2.919 7 T HA 0.867 5.218 4.350 0.001 0.000 0.282 7 T C 0.049 174.774 174.700 0.043 0.000 1.020 7 T CA 0.067 62.192 62.100 0.041 0.000 0.994 7 T CB 1.884 70.772 68.868 0.033 0.000 1.180 7 T HN 0.894 nan 8.240 nan 0.000 0.566 8 G N -0.237 108.581 108.800 0.031 0.000 2.642 8 G HA2 0.461 4.421 3.960 0.001 0.000 0.293 8 G HA3 0.461 4.421 3.960 0.001 0.000 0.293 8 G C 0.809 175.717 174.900 0.014 0.000 1.341 8 G CA 0.050 45.169 45.100 0.030 0.000 0.916 8 G HN 0.794 nan 8.290 nan 0.000 0.474 9 T N -2.378 112.186 114.554 0.017 0.000 3.113 9 T HA 0.426 4.777 4.350 0.001 0.000 0.263 9 T C 1.147 175.796 174.700 -0.085 0.000 1.143 9 T CA 1.167 63.265 62.100 -0.003 0.000 1.090 9 T CB -0.093 68.809 68.868 0.057 0.000 0.922 9 T HN 1.594 nan 8.240 nan 0.000 0.521 10 G N -0.524 108.241 108.800 -0.057 0.000 2.428 10 G HA2 0.434 4.395 3.960 0.001 0.000 0.305 10 G HA3 0.434 4.395 3.960 0.001 0.000 0.305 10 G C -1.327 173.554 174.900 -0.031 0.000 1.260 10 G CA -0.426 44.622 45.100 -0.086 0.000 0.853 10 G HN 0.134 nan 8.290 nan 0.000 0.480 11 T N -0.478 114.059 114.554 -0.028 0.000 2.909 11 T HA 0.515 4.865 4.350 0.001 0.000 0.286 11 T C 1.304 176.010 174.700 0.010 0.000 1.002 11 T CA 1.783 63.881 62.100 -0.004 0.000 1.074 11 T CB 0.514 69.379 68.868 -0.005 0.000 0.984 11 T HN 2.404 nan 8.240 nan 0.000 0.495 12 G N 2.033 110.844 108.800 0.019 0.000 2.136 12 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 12 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 12 G C 0.805 175.727 174.900 0.037 0.000 0.989 12 G CA 0.532 45.648 45.100 0.027 0.000 0.682 12 G HN 1.339 nan 8.290 nan 0.000 0.522 13 V N -2.683 117.256 119.914 0.041 0.000 3.406 13 V HA 0.571 4.692 4.120 0.001 0.000 0.263 13 V C 1.861 177.993 176.094 0.063 0.000 1.172 13 V CA 1.253 63.585 62.300 0.052 0.000 1.140 13 V CB -0.079 31.774 31.823 0.051 0.000 0.784 13 V HN 2.233 nan 8.190 nan 0.000 0.467 14 G N 0.420 109.257 108.800 0.062 0.000 2.173 14 G HA2 -0.210 3.750 3.960 0.001 0.000 0.174 14 G HA3 -0.210 3.750 3.960 0.001 0.000 0.174 14 G C 0.577 175.530 174.900 0.088 0.000 1.025 14 G CA 0.356 45.503 45.100 0.077 0.000 0.706 14 G HN 0.424 nan 8.290 nan 0.000 0.499 15 K N -0.566 119.878 120.400 0.074 0.000 2.032 15 K HA -0.097 4.223 4.320 0.001 0.000 0.209 15 K C 2.615 179.268 176.600 0.088 0.000 1.048 15 K CA 1.978 58.312 56.287 0.078 0.000 0.927 15 K CB -0.209 32.326 32.500 0.059 0.000 0.712 15 K HN 0.381 nan 8.250 nan 0.000 0.441 16 T N 0.917 115.515 114.554 0.073 0.000 2.777 16 T HA -0.094 4.257 4.350 0.001 0.000 0.266 16 T C 1.948 176.707 174.700 0.098 0.000 1.040 16 T CA 1.107 63.247 62.100 0.066 0.000 1.141 16 T CB -0.079 68.813 68.868 0.039 0.000 0.868 16 T HN -0.046 nan 8.240 nan 0.000 0.444 17 V N 1.166 121.155 119.914 0.125 0.000 2.427 17 V HA -0.112 4.008 4.120 0.001 0.000 0.248 17 V C 2.628 178.895 176.094 0.289 0.000 1.051 17 V CA 1.074 63.502 62.300 0.212 0.000 1.048 17 V CB -0.618 31.339 31.823 0.222 0.000 0.666 17 V HN 0.305 nan 8.190 nan 0.000 0.456 18 V N -0.786 119.259 119.914 0.218 0.000 2.295 18 V HA -0.302 3.818 4.120 0.001 0.000 0.246 18 V C 2.564 178.801 176.094 0.238 0.000 1.049 18 V CA 2.298 64.747 62.300 0.248 0.000 1.024 18 V CB -0.762 31.185 31.823 0.207 0.000 0.648 18 V HN 0.649 nan 8.190 nan 0.000 0.447 19 C N 0.250 119.650 119.300 0.167 0.000 2.413 19 C HA -0.166 4.295 4.460 0.001 0.000 0.276 19 C C 3.102 178.175 174.990 0.140 0.000 1.236 19 C CA 0.894 59.983 59.018 0.120 0.000 1.735 19 C CB -1.463 26.325 27.740 0.080 0.000 2.031 19 C HN 0.643 nan 8.230 nan 0.000 0.474 20 A N 0.617 123.551 122.820 0.190 0.000 1.883 20 A HA 0.016 4.337 4.320 0.001 0.000 0.217 20 A C 2.393 180.248 177.584 0.452 0.000 1.186 20 A CA 2.340 54.527 52.037 0.251 0.000 0.624 20 A CB -1.051 18.029 19.000 0.133 0.000 0.822 20 A HN 0.605 nan 8.150 nan 0.000 0.444 21 A N -0.703 122.418 122.820 0.501 0.000 1.883 21 A HA -0.077 4.243 4.320 0.001 0.000 0.217 21 A C 2.151 179.843 177.584 0.180 0.000 1.186 21 A CA 1.849 54.066 52.037 0.300 0.000 0.624 21 A CB -0.651 18.529 19.000 0.301 0.000 0.822 21 A HN 0.663 nan 8.150 nan 0.000 0.444 22 L N -0.481 120.768 121.223 0.042 0.000 2.093 22 L HA 0.013 4.353 4.340 0.001 0.000 0.208 22 L C 2.679 179.451 176.870 -0.164 0.000 1.085 22 L CA 1.914 56.544 54.840 -0.350 0.000 0.755 22 L CB -0.752 41.099 42.059 -0.346 0.000 0.904 22 L HN 0.357 nan 8.230 nan 0.000 0.435 23 A N -1.561 121.246 122.820 -0.021 0.000 1.877 23 A HA -0.237 4.083 4.320 0.001 0.000 0.216 23 A C 2.533 180.128 177.584 0.019 0.000 1.186 23 A CA 1.953 53.989 52.037 -0.002 0.000 0.620 23 A CB -1.172 17.849 19.000 0.036 0.000 0.822 23 A HN 0.516 nan 8.150 nan 0.000 0.443 24 S N -0.250 115.505 115.700 0.091 0.000 2.359 24 S HA -0.079 4.392 4.470 0.001 0.000 0.224 24 S C 2.179 176.806 174.600 0.045 0.000 1.035 24 S CA 1.758 60.023 58.200 0.109 0.000 1.018 24 S CB -0.529 62.805 63.200 0.223 0.000 0.876 24 S HN 0.872 nan 8.310 nan 0.000 0.448 25 A N 1.214 124.040 122.820 0.010 0.000 1.933 25 A HA 0.245 4.566 4.320 0.001 0.000 0.218 25 A C 2.464 180.023 177.584 -0.042 0.000 1.175 25 A CA 1.809 53.844 52.037 -0.004 0.000 0.628 25 A CB -1.314 17.677 19.000 -0.014 0.000 0.814 25 A HN 0.804 nan 8.150 nan 0.000 0.444 26 A N 0.100 122.869 122.820 -0.085 0.000 1.898 26 A HA -0.141 4.180 4.320 0.001 0.000 0.216 26 A C 2.239 179.793 177.584 -0.050 0.000 1.181 26 A CA 1.345 53.327 52.037 -0.092 0.000 0.620 26 A CB -0.430 18.498 19.000 -0.120 0.000 0.819 26 A HN 0.564 nan 8.150 nan 0.000 0.442 27 R N -0.403 120.082 120.500 -0.025 0.000 2.092 27 R HA -0.114 4.226 4.340 0.001 0.000 0.231 27 R C 2.138 178.437 176.300 -0.003 0.000 1.119 27 R CA 1.416 57.510 56.100 -0.010 0.000 0.970 27 R CB -0.424 29.880 30.300 0.007 0.000 0.864 27 R HN 0.662 nan 8.270 nan 0.000 0.440 28 Q N 0.279 120.082 119.800 0.005 0.000 2.364 28 Q HA -0.015 4.326 4.340 0.001 0.000 0.207 28 Q C 1.449 177.451 176.000 0.003 0.000 0.970 28 Q CA 1.139 56.949 55.803 0.011 0.000 0.888 28 Q CB 0.165 28.917 28.738 0.024 0.000 0.951 28 Q HN 0.330 nan 8.270 nan 0.000 0.469 29 A N -0.396 122.417 122.820 -0.010 0.000 2.345 29 A HA 0.416 4.737 4.320 0.001 0.000 0.225 29 A C 1.319 178.889 177.584 -0.022 0.000 1.243 29 A CA 0.535 52.562 52.037 -0.016 0.000 0.875 29 A CB 0.064 19.047 19.000 -0.028 0.000 0.929 29 A HN 0.382 nan 8.150 nan 0.000 0.502 30 G N -0.589 108.200 108.800 -0.019 0.000 2.157 30 G HA2 -0.201 3.759 3.960 0.001 0.000 0.239 30 G HA3 -0.201 3.759 3.960 0.001 0.000 0.239 30 G C 0.098 174.982 174.900 -0.027 0.000 0.982 30 G CA 0.145 45.233 45.100 -0.019 0.000 0.650 30 G HN 0.453 nan 8.290 nan 0.000 0.527 31 I N 1.338 121.886 120.570 -0.037 0.000 2.474 31 I HA 0.222 4.393 4.170 0.001 0.000 0.287 31 I C 0.356 176.451 176.117 -0.037 0.000 1.048 31 I CA -0.480 60.792 61.300 -0.046 0.000 1.383 31 I CB 0.975 38.933 38.000 -0.070 0.000 1.412 31 I HN 0.078 nan 8.210 nan 0.000 0.531 32 D N 6.834 127.214 120.400 -0.034 0.000 2.348 32 D HA 0.162 4.803 4.640 0.001 0.000 0.259 32 D C -0.704 175.577 176.300 -0.031 0.000 1.296 32 D CA 0.009 53.993 54.000 -0.027 0.000 0.931 32 D CB 0.528 41.315 40.800 -0.022 0.000 1.067 32 D HN 0.087 nan 8.370 nan 0.000 0.503 33 V N 3.268 123.164 119.914 -0.029 0.000 2.370 33 V HA 0.694 4.815 4.120 0.001 0.000 0.279 33 V C 0.568 176.650 176.094 -0.020 0.000 1.029 33 V CA -0.911 61.370 62.300 -0.031 0.000 0.870 33 V CB 0.964 32.768 31.823 -0.033 0.000 0.984 33 V HN 0.698 nan 8.190 nan 0.000 0.451 34 A N 4.770 127.578 122.820 -0.020 0.000 2.340 34 A HA 0.911 5.232 4.320 0.001 0.000 0.331 34 A C -0.806 176.770 177.584 -0.013 0.000 1.140 34 A CA -0.593 51.435 52.037 -0.014 0.000 0.801 34 A CB 1.713 20.706 19.000 -0.012 0.000 1.234 34 A HN 0.660 nan 8.150 nan 0.000 0.469 35 V N 0.803 120.712 119.914 -0.008 0.000 2.531 35 V HA 0.486 4.607 4.120 0.001 0.000 0.301 35 V C -0.500 175.591 176.094 -0.004 0.000 1.034 35 V CA -0.608 61.689 62.300 -0.004 0.000 0.865 35 V CB 1.209 33.032 31.823 0.001 0.000 0.995 35 V HN 1.069 nan 8.190 nan 0.000 0.424 36 C N 5.192 124.491 119.300 -0.002 0.000 2.455 36 C HA 0.863 5.323 4.460 0.001 0.000 0.320 36 C C -0.278 174.712 174.990 0.001 0.000 1.226 36 C CA -0.652 58.364 59.018 -0.003 0.000 1.569 36 C CB 1.201 28.939 27.740 -0.003 0.000 2.200 36 C HN 0.985 nan 8.230 nan 0.000 0.491 37 K N 6.203 126.602 120.400 -0.002 0.000 2.814 37 K HA 0.431 4.752 4.320 0.001 0.000 0.205 37 K C -2.092 174.506 176.600 -0.003 0.000 1.093 37 K CA -0.983 55.305 56.287 0.001 0.000 1.035 37 K CB 1.075 33.574 32.500 -0.001 0.000 1.220 37 K HN 0.431 nan 8.250 nan 0.000 0.576 38 P HA -0.070 nan 4.420 nan 0.000 0.221 38 P C -0.352 176.952 177.300 0.006 0.000 1.150 38 P CA 0.420 63.522 63.100 0.003 0.000 0.800 38 P CB 0.333 32.040 31.700 0.012 0.000 0.787 39 V N 0.304 120.232 119.914 0.023 0.000 2.482 39 V HA 0.394 4.515 4.120 0.001 0.000 0.295 39 V C -0.606 175.517 176.094 0.047 0.000 1.026 39 V CA -0.553 61.778 62.300 0.052 0.000 0.856 39 V CB 1.846 33.731 31.823 0.104 0.000 1.001 39 V HN -0.105 nan 8.190 nan 0.000 0.424 40 Q N 3.548 123.361 119.800 0.022 0.000 2.321 40 Q HA 0.738 5.079 4.340 0.001 0.000 0.270 40 Q C -0.339 175.706 176.000 0.075 0.000 1.032 40 Q CA -0.262 55.555 55.803 0.023 0.000 0.784 40 Q CB 2.167 30.890 28.738 -0.026 0.000 1.264 40 Q HN 0.964 nan 8.270 nan 0.000 0.448 41 T N -0.161 114.452 114.554 0.100 0.000 2.927 41 T HA 0.777 5.128 4.350 0.001 0.000 0.286 41 T C 0.656 175.392 174.700 0.059 0.000 1.040 41 T CA -0.246 61.931 62.100 0.127 0.000 1.010 41 T CB 1.478 70.419 68.868 0.122 0.000 1.177 41 T HN 1.343 nan 8.240 nan 0.000 0.546 42 G N 0.306 109.135 108.800 0.048 0.000 2.136 42 G HA2 -0.316 3.644 3.960 0.001 0.000 0.242 42 G HA3 -0.316 3.644 3.960 0.001 0.000 0.242 42 G C 0.860 175.766 174.900 0.010 0.000 0.989 42 G CA 1.103 46.213 45.100 0.017 0.000 0.682 42 G HN 1.591 nan 8.290 nan 0.000 0.522 43 T N -2.309 112.253 114.554 0.014 0.000 2.833 43 T HA 0.208 4.559 4.350 0.001 0.000 0.269 43 T C 2.561 177.262 174.700 0.001 0.000 1.054 43 T CA 1.936 64.038 62.100 0.003 0.000 1.135 43 T CB -0.386 68.481 68.868 -0.002 0.000 0.869 43 T HN 1.491 nan 8.240 nan 0.000 0.466 44 A N 1.877 124.698 122.820 0.002 0.000 2.032 44 A HA -0.107 4.214 4.320 0.001 0.000 0.221 44 A C 2.393 179.973 177.584 -0.006 0.000 1.165 44 A CA 1.737 53.772 52.037 -0.003 0.000 0.645 44 A CB -0.751 18.242 19.000 -0.013 0.000 0.807 44 A HN 0.609 nan 8.150 nan 0.000 0.453 45 R N -1.657 118.839 120.500 -0.007 0.000 2.362 45 R HA 0.268 4.609 4.340 0.001 0.000 0.227 45 R C 1.097 177.395 176.300 -0.004 0.000 0.905 45 R CA 0.925 57.021 56.100 -0.006 0.000 1.067 45 R CB -0.026 30.269 30.300 -0.008 0.000 1.078 45 R HN 0.702 nan 8.270 nan 0.000 0.516 46 G N 0.978 109.775 108.800 -0.004 0.000 2.159 46 G HA2 -0.193 3.768 3.960 0.001 0.000 0.227 46 G HA3 -0.193 3.768 3.960 0.001 0.000 0.227 46 G C -0.848 174.049 174.900 -0.005 0.000 0.986 46 G CA 0.024 45.121 45.100 -0.005 0.000 0.651 46 G HN 0.394 nan 8.290 nan 0.000 0.523 47 D N 1.374 121.772 120.400 -0.003 0.000 2.371 47 D HA 0.476 5.116 4.640 0.001 0.000 0.256 47 D C -0.257 176.039 176.300 -0.005 0.000 1.193 47 D CA 0.574 54.573 54.000 -0.002 0.000 0.881 47 D CB 1.207 42.010 40.800 0.004 0.000 1.143 47 D HN 0.202 nan 8.370 nan 0.000 0.473 48 D N 2.251 122.645 120.400 -0.009 0.000 2.337 48 D HA 0.053 4.693 4.640 0.001 0.000 0.238 48 D C -0.159 176.132 176.300 -0.014 0.000 1.331 48 D CA -0.400 53.592 54.000 -0.014 0.000 0.967 48 D CB 0.832 41.621 40.800 -0.018 0.000 1.382 48 D HN 0.039 nan 8.370 nan 0.000 0.549 49 D N 2.307 122.702 120.400 -0.009 0.000 2.117 49 D HA -0.114 4.526 4.640 0.001 0.000 0.198 49 D C 2.110 178.403 176.300 -0.012 0.000 0.982 49 D CA 0.300 54.296 54.000 -0.006 0.000 0.828 49 D CB 0.537 41.340 40.800 0.006 0.000 0.967 49 D HN 0.342 nan 8.370 nan 0.000 0.464 50 L N 1.226 122.441 121.223 -0.013 0.000 2.043 50 L HA -0.136 4.205 4.340 0.001 0.000 0.212 50 L C 2.409 179.265 176.870 -0.024 0.000 1.075 50 L CA 1.284 56.114 54.840 -0.016 0.000 0.752 50 L CB -1.343 40.705 42.059 -0.018 0.000 0.891 50 L HN -0.047 nan 8.230 nan 0.000 0.432 51 A N -1.338 121.466 122.820 -0.027 0.000 1.929 51 A HA -0.208 4.113 4.320 0.001 0.000 0.216 51 A C 2.336 179.894 177.584 -0.044 0.000 1.176 51 A CA 1.426 53.444 52.037 -0.032 0.000 0.628 51 A CB -0.452 18.531 19.000 -0.028 0.000 0.816 51 A HN 0.488 nan 8.150 nan 0.000 0.444 52 E N -0.180 119.992 120.200 -0.046 0.000 2.106 52 E HA -0.120 4.231 4.350 0.001 0.000 0.192 52 E C 1.844 178.385 176.600 -0.099 0.000 0.984 52 E CA 1.305 57.663 56.400 -0.070 0.000 0.806 52 E CB -0.069 29.598 29.700 -0.055 0.000 0.750 52 E HN 0.327 nan 8.360 nan 0.000 0.458 53 V N 0.423 120.298 119.914 -0.065 0.000 2.358 53 V HA -0.179 3.942 4.120 0.001 0.000 0.246 53 V C 2.376 178.431 176.094 -0.064 0.000 1.047 53 V CA 1.887 64.152 62.300 -0.060 0.000 1.035 53 V CB -0.777 31.037 31.823 -0.015 0.000 0.658 53 V HN 0.490 nan 8.190 nan 0.000 0.452 54 G N -0.643 108.128 108.800 -0.049 0.000 2.448 54 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 54 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 54 G C 1.735 176.602 174.900 -0.054 0.000 1.127 54 G CA 0.910 45.986 45.100 -0.040 0.000 0.766 54 G HN 0.460 nan 8.290 nan 0.000 0.552 55 R N -0.430 120.021 120.500 -0.081 0.000 2.112 55 R HA 0.247 4.588 4.340 0.001 0.000 0.216 55 R C 2.315 178.526 176.300 -0.149 0.000 1.080 55 R CA 0.318 56.362 56.100 -0.093 0.000 0.996 55 R CB -0.186 30.060 30.300 -0.089 0.000 0.902 55 R HN 0.366 nan 8.270 nan 0.000 0.449 56 L N -0.277 120.789 121.223 -0.263 0.000 2.131 56 L HA 0.098 4.439 4.340 0.001 0.000 0.206 56 L C 2.230 178.916 176.870 -0.305 0.000 1.087 56 L CA 1.199 55.720 54.840 -0.531 0.000 0.767 56 L CB -0.054 41.342 42.059 -1.106 0.000 0.917 56 L HN 0.258 nan 8.230 nan 0.000 0.441 57 A N -1.414 121.332 122.820 -0.123 0.000 2.192 57 A HA 0.427 4.748 4.320 0.001 0.000 0.208 57 A C 1.674 179.286 177.584 0.046 0.000 1.220 57 A CA 0.664 52.741 52.037 0.067 0.000 0.900 57 A CB 0.315 19.378 19.000 0.104 0.000 0.937 57 A HN 0.394 nan 8.150 nan 0.000 0.487 58 G N -0.508 108.292 108.800 0.001 0.000 2.141 58 G HA2 -0.108 3.852 3.960 0.001 0.000 0.242 58 G HA3 -0.108 3.852 3.960 0.001 0.000 0.242 58 G C 0.531 175.434 174.900 0.004 0.000 0.982 58 G CA 0.566 45.669 45.100 0.004 0.000 0.662 58 G HN 1.759 nan 8.290 nan 0.000 0.527 59 V N 0.022 119.938 119.914 0.003 0.000 2.715 59 V HA 0.703 4.823 4.120 0.001 0.000 0.299 59 V C 1.117 177.207 176.094 -0.006 0.000 1.054 59 V CA 1.671 63.972 62.300 0.000 0.000 1.077 59 V CB 1.431 33.255 31.823 0.002 0.000 0.972 59 V HN 0.369 nan 8.190 nan 0.000 0.484 60 T N 4.249 118.799 114.554 -0.006 0.000 2.969 60 T HA 0.184 4.535 4.350 0.001 0.000 0.250 60 T C 0.721 175.416 174.700 -0.009 0.000 1.021 60 T CA 0.292 62.387 62.100 -0.008 0.000 1.003 60 T CB -0.002 68.862 68.868 -0.007 0.000 1.040 60 T HN 0.799 nan 8.240 nan 0.000 0.492 61 Q N 1.884 121.679 119.800 -0.008 0.000 2.534 61 Q HA 0.425 4.765 4.340 0.001 0.000 0.223 61 Q C -1.127 174.867 176.000 -0.009 0.000 1.239 61 Q CA 0.077 55.875 55.803 -0.009 0.000 0.936 61 Q CB -0.106 28.627 28.738 -0.009 0.000 1.457 61 Q HN 0.404 nan 8.270 nan 0.000 0.547 62 L N 1.203 122.420 121.223 -0.011 0.000 2.362 62 L HA 0.820 5.161 4.340 0.001 0.000 0.275 62 L C -0.552 176.310 176.870 -0.013 0.000 0.998 62 L CA -0.943 53.889 54.840 -0.012 0.000 0.820 62 L CB 1.833 43.883 42.059 -0.014 0.000 1.270 62 L HN 0.350 nan 8.230 nan 0.000 0.415 63 A N 2.164 124.976 122.820 -0.012 0.000 2.357 63 A HA 0.857 5.177 4.320 0.001 0.000 0.295 63 A C -0.215 177.360 177.584 -0.016 0.000 1.121 63 A CA -0.303 51.726 52.037 -0.014 0.000 0.742 63 A CB 1.420 20.414 19.000 -0.011 0.000 1.181 63 A HN 0.751 nan 8.150 nan 0.000 0.454 64 G N 0.134 108.921 108.800 -0.022 0.000 2.600 64 G HA2 0.629 4.590 3.960 0.001 0.000 0.303 64 G HA3 0.629 4.590 3.960 0.001 0.000 0.303 64 G C -0.083 174.795 174.900 -0.035 0.000 1.253 64 G CA -0.272 44.810 45.100 -0.030 0.000 0.974 64 G HN 0.873 nan 8.290 nan 0.000 0.483 65 L N -0.891 120.303 121.223 -0.048 0.000 3.202 65 L HA 0.630 4.971 4.340 0.001 0.000 0.166 65 L C 0.823 177.634 176.870 -0.098 0.000 1.204 65 L CA 0.027 54.835 54.840 -0.053 0.000 0.894 65 L CB 0.046 42.087 42.059 -0.030 0.000 1.719 65 L HN 0.616 nan 8.230 nan 0.000 0.562 66 A N 1.253 123.998 122.820 -0.126 0.000 2.290 66 A HA 0.702 5.023 4.320 0.001 0.000 0.310 66 A C -0.785 176.537 177.584 -0.436 0.000 1.202 66 A CA -0.257 51.607 52.037 -0.288 0.000 0.837 66 A CB 0.520 19.410 19.000 -0.184 0.000 1.139 66 A HN 0.475 nan 8.150 nan 0.000 0.509 67 R N 1.134 121.248 120.500 -0.642 0.000 2.574 67 R HA 0.543 4.883 4.340 0.001 0.000 0.288 67 R C -2.019 173.908 176.300 -0.621 0.000 1.004 67 R CA -0.377 55.438 56.100 -0.474 0.000 0.895 67 R CB 1.881 32.048 30.300 -0.221 0.000 1.191 67 R HN 0.720 nan 8.270 nan 0.000 0.444 68 Y N 1.993 122.294 120.300 0.003 0.000 2.425 68 Y HA 0.327 4.879 4.550 0.004 0.000 0.344 68 Y C -1.703 174.194 175.900 -0.004 0.000 0.969 68 Y CA -2.555 55.549 58.100 0.006 0.000 1.052 68 Y CB 1.582 40.047 38.460 0.009 0.000 1.215 68 Y HN 0.417 nan 8.280 nan 0.000 0.451 69 P HA -0.109 nan 4.420 nan 0.000 0.216 69 P C -0.109 177.203 177.300 0.020 0.000 1.153 69 P CA 1.264 64.400 63.100 0.060 0.000 0.844 69 P CB 0.478 32.210 31.700 0.054 0.000 0.787 70 Q N 0.695 120.487 119.800 -0.012 0.000 2.327 70 Q HA 0.187 4.528 4.340 0.001 0.000 0.254 70 Q C -2.029 173.944 176.000 -0.045 0.000 0.952 70 Q CA -2.119 53.623 55.803 -0.102 0.000 0.884 70 Q CB -0.148 28.417 28.738 -0.288 0.000 1.224 70 Q HN 0.209 nan 8.270 nan 0.000 0.422 71 P HA 0.174 nan 4.420 nan 0.000 0.225 71 P C -0.715 176.569 177.300 -0.027 0.000 1.813 71 P CA 0.287 63.375 63.100 -0.021 0.000 1.013 71 P CB 0.008 31.697 31.700 -0.019 0.000 1.961 72 M N 0.415 119.999 119.600 -0.028 0.000 2.796 72 M HA 0.659 5.139 4.480 0.001 0.000 0.303 72 M C 0.336 176.624 176.300 -0.020 0.000 1.240 72 M CA -1.362 53.920 55.300 -0.031 0.000 0.831 72 M CB 1.594 34.165 32.600 -0.048 0.000 1.750 72 M HN -0.078 nan 8.290 nan 0.000 0.484 73 A N 0.976 123.782 122.820 -0.023 0.000 2.561 73 A HA 0.198 4.519 4.320 0.001 0.000 0.234 73 A C -1.927 175.631 177.584 -0.043 0.000 1.055 73 A CA -0.818 51.205 52.037 -0.022 0.000 0.756 73 A CB -0.828 18.158 19.000 -0.024 0.000 0.986 73 A HN 0.605 nan 8.150 nan 0.000 0.505 74 P HA -0.312 nan 4.420 nan 0.000 0.219 74 P C 1.689 178.868 177.300 -0.203 0.000 1.158 74 P CA 2.879 65.938 63.100 -0.069 0.000 0.895 74 P CB 0.098 31.807 31.700 0.014 0.000 0.792 75 A N -0.713 122.033 122.820 -0.124 0.000 1.902 75 A HA -0.105 4.216 4.320 0.001 0.000 0.217 75 A C 2.313 179.814 177.584 -0.138 0.000 1.181 75 A CA 2.177 54.136 52.037 -0.131 0.000 0.623 75 A CB -1.520 17.439 19.000 -0.069 0.000 0.818 75 A HN 0.223 nan 8.150 nan 0.000 0.443 76 A N -0.260 122.501 122.820 -0.098 0.000 1.897 76 A HA 0.252 4.573 4.320 0.001 0.000 0.215 76 A C 2.494 180.035 177.584 -0.071 0.000 1.181 76 A CA 1.826 53.826 52.037 -0.061 0.000 0.620 76 A CB -0.973 18.007 19.000 -0.034 0.000 0.821 76 A HN 1.010 nan 8.150 nan 0.000 0.443 77 A N -0.057 122.685 122.820 -0.129 0.000 1.933 77 A HA 0.164 4.485 4.320 0.001 0.000 0.218 77 A C 2.472 179.901 177.584 -0.258 0.000 1.175 77 A CA 2.044 54.000 52.037 -0.134 0.000 0.628 77 A CB -0.927 18.023 19.000 -0.084 0.000 0.814 77 A HN 0.997 nan 8.150 nan 0.000 0.444 78 A N -0.462 121.995 122.820 -0.604 0.000 1.898 78 A HA -0.154 4.166 4.320 0.001 0.000 0.216 78 A C 2.031 179.492 177.584 -0.205 0.000 1.181 78 A CA 1.770 53.374 52.037 -0.721 0.000 0.620 78 A CB -0.481 18.020 19.000 -0.831 0.000 0.819 78 A HN 0.656 nan 8.150 nan 0.000 0.442 79 E N -1.328 118.792 120.200 -0.132 0.000 2.107 79 E HA -0.230 4.121 4.350 0.001 0.000 0.191 79 E C 1.994 178.593 176.600 -0.003 0.000 0.982 79 E CA 0.806 57.176 56.400 -0.051 0.000 0.809 79 E CB -0.281 29.393 29.700 -0.044 0.000 0.756 79 E HN 0.746 nan 8.360 nan 0.000 0.459 80 H N 0.020 119.053 119.070 -0.061 0.000 2.352 80 H HA -0.070 4.487 4.556 0.000 0.000 0.299 80 H C 1.583 176.908 175.328 -0.004 0.000 1.097 80 H CA 1.721 57.752 56.048 -0.028 0.000 1.311 80 H CB 0.050 29.799 29.762 -0.023 0.000 1.377 80 H HN 0.273 nan 8.280 nan 0.000 0.504 81 A N -0.102 122.821 122.820 0.172 0.000 2.206 81 A HA 0.168 4.489 4.320 0.001 0.000 0.211 81 A C 1.781 179.413 177.584 0.080 0.000 1.158 81 A CA 1.041 53.172 52.037 0.156 0.000 0.761 81 A CB -0.648 18.484 19.000 0.221 0.000 0.801 81 A HN 0.641 nan 8.150 nan 0.000 0.473 82 G N -1.316 107.503 108.800 0.031 0.000 2.246 82 G HA2 -0.263 3.698 3.960 0.001 0.000 0.273 82 G HA3 -0.263 3.698 3.960 0.001 0.000 0.273 82 G C -0.005 174.919 174.900 0.041 0.000 1.055 82 G CA 0.854 45.964 45.100 0.016 0.000 0.851 82 G HN 0.467 nan 8.290 nan 0.000 0.500 83 M N -0.662 118.973 119.600 0.060 0.000 2.796 83 M HA 0.765 5.245 4.480 0.001 0.000 0.303 83 M C 0.430 176.768 176.300 0.063 0.000 1.240 83 M CA -0.435 54.926 55.300 0.101 0.000 0.831 83 M CB 2.075 34.818 32.600 0.240 0.000 1.750 83 M HN 0.480 nan 8.290 nan 0.000 0.484 84 A N 0.979 123.855 122.820 0.093 0.000 2.295 84 A HA 0.757 5.077 4.320 0.001 0.000 0.318 84 A C -0.577 177.080 177.584 0.122 0.000 1.134 84 A CA -0.670 51.406 52.037 0.066 0.000 0.827 84 A CB 0.435 19.469 19.000 0.057 0.000 1.136 84 A HN 0.803 nan 8.150 nan 0.000 0.493 85 L N 2.405 123.665 121.223 0.063 0.000 2.452 85 L HA 0.247 4.588 4.340 0.001 0.000 0.267 85 L C -1.483 175.458 176.870 0.119 0.000 1.188 85 L CA -1.401 53.508 54.840 0.114 0.000 0.821 85 L CB 0.396 42.478 42.059 0.037 0.000 1.102 85 L HN 0.577 nan 8.230 nan 0.000 0.470 86 P HA 0.079 nan 4.420 nan 0.000 0.269 86 P C -0.830 176.499 177.300 0.050 0.000 1.215 86 P CA -0.461 62.685 63.100 0.077 0.000 0.780 86 P CB 0.664 32.403 31.700 0.065 0.000 0.898 87 A N 2.459 125.300 122.820 0.034 0.000 2.445 87 A HA 0.056 4.377 4.320 0.001 0.000 0.242 87 A C 1.813 179.410 177.584 0.021 0.000 1.075 87 A CA -0.227 51.825 52.037 0.024 0.000 0.777 87 A CB -0.199 18.811 19.000 0.017 0.000 1.013 87 A HN 0.712 nan 8.150 nan 0.000 0.493 88 R N 0.703 121.213 120.500 0.017 0.000 2.096 88 R HA -0.218 4.123 4.340 0.001 0.000 0.240 88 R C 1.332 177.637 176.300 0.010 0.000 1.139 88 R CA 2.430 58.538 56.100 0.013 0.000 0.952 88 R CB -0.355 29.951 30.300 0.010 0.000 0.854 88 R HN 0.921 nan 8.270 nan 0.000 0.436 89 D N -0.257 120.148 120.400 0.007 0.000 2.263 89 D HA -0.187 4.453 4.640 0.001 0.000 0.208 89 D C 1.505 177.807 176.300 0.004 0.000 0.971 89 D CA 0.973 54.975 54.000 0.004 0.000 0.867 89 D CB -0.287 40.515 40.800 0.003 0.000 0.929 89 D HN 0.289 nan 8.370 nan 0.000 0.492 90 Q N 0.086 119.890 119.800 0.007 0.000 2.137 90 Q HA 0.097 4.438 4.340 0.001 0.000 0.198 90 Q C 2.624 178.627 176.000 0.004 0.000 0.960 90 Q CA 0.384 56.190 55.803 0.005 0.000 0.847 90 Q CB -0.121 28.622 28.738 0.008 0.000 0.915 90 Q HN 0.441 nan 8.270 nan 0.000 0.448 91 I N -0.016 120.559 120.570 0.008 0.000 2.179 91 I HA -0.243 3.928 4.170 0.001 0.000 0.242 91 I C 2.270 178.388 176.117 0.003 0.000 1.088 91 I CA 0.794 62.098 61.300 0.008 0.000 1.357 91 I CB -0.261 37.747 38.000 0.014 0.000 1.051 91 I HN -0.042 nan 8.210 nan 0.000 0.409 92 V N 1.377 121.292 119.914 0.002 0.000 2.295 92 V HA -0.280 3.840 4.120 0.001 0.000 0.246 92 V C 2.631 178.721 176.094 -0.006 0.000 1.049 92 V CA 2.383 64.681 62.300 -0.003 0.000 1.024 92 V CB -0.799 31.022 31.823 -0.003 0.000 0.648 92 V HN 0.516 nan 8.190 nan 0.000 0.447 93 R N 0.553 121.050 120.500 -0.005 0.000 2.115 93 R HA -0.123 4.218 4.340 0.001 0.000 0.230 93 R C 2.122 178.418 176.300 -0.007 0.000 1.111 93 R CA 1.704 57.800 56.100 -0.007 0.000 0.976 93 R CB -0.759 29.538 30.300 -0.005 0.000 0.870 93 R HN 0.398 nan 8.270 nan 0.000 0.445 94 L N 1.047 122.267 121.223 -0.005 0.000 2.013 94 L HA -0.109 4.232 4.340 0.001 0.000 0.212 94 L C 2.083 178.949 176.870 -0.007 0.000 1.073 94 L CA 1.801 56.638 54.840 -0.006 0.000 0.753 94 L CB -0.307 41.748 42.059 -0.006 0.000 0.890 94 L HN 0.343 nan 8.230 nan 0.000 0.432 95 I N -0.601 119.965 120.570 -0.007 0.000 2.315 95 I HA -0.234 3.936 4.170 0.001 0.000 0.248 95 I C 2.564 178.674 176.117 -0.012 0.000 1.117 95 I CA 1.069 62.364 61.300 -0.009 0.000 1.404 95 I CB -0.618 37.378 38.000 -0.008 0.000 1.071 95 I HN 0.370 nan 8.210 nan 0.000 0.419 96 A N 0.329 123.141 122.820 -0.014 0.000 1.898 96 A HA -0.211 4.109 4.320 0.001 0.000 0.216 96 A C 1.899 179.475 177.584 -0.014 0.000 1.181 96 A CA 1.758 53.784 52.037 -0.019 0.000 0.620 96 A CB -0.561 18.426 19.000 -0.022 0.000 0.819 96 A HN 0.301 nan 8.150 nan 0.000 0.442 97 D N 0.029 120.423 120.400 -0.009 0.000 2.354 97 D HA -0.091 4.549 4.640 0.001 0.000 0.216 97 D C 1.452 177.751 176.300 -0.002 0.000 0.970 97 D CA 0.695 54.692 54.000 -0.004 0.000 0.905 97 D CB -0.194 40.603 40.800 -0.005 0.000 0.903 97 D HN 0.468 nan 8.370 nan 0.000 0.508 98 L N 0.130 121.351 121.223 -0.004 0.000 2.591 98 L HA 0.027 4.368 4.340 0.001 0.000 0.228 98 L C 0.609 177.481 176.870 0.004 0.000 1.133 98 L CA -0.154 54.684 54.840 -0.002 0.000 0.880 98 L CB -0.065 41.990 42.059 -0.006 0.000 1.033 98 L HN -0.183 nan 8.230 nan 0.000 0.450 99 D N 1.958 122.361 120.400 0.006 0.000 2.412 99 D HA 0.084 4.725 4.640 0.001 0.000 0.257 99 D C -0.016 176.317 176.300 0.055 0.000 1.217 99 D CA 0.575 54.587 54.000 0.020 0.000 0.897 99 D CB 0.468 41.267 40.800 -0.002 0.000 1.132 99 D HN 0.044 nan 8.370 nan 0.000 0.493 100 R N 3.861 124.396 120.500 0.058 0.000 2.686 100 R HA 0.376 4.717 4.340 0.001 0.000 0.283 100 R C -2.474 173.869 176.300 0.073 0.000 0.978 100 R CA -2.035 54.100 56.100 0.058 0.000 0.897 100 R CB 2.078 32.389 30.300 0.020 0.000 1.192 100 R HN 0.266 nan 8.270 nan 0.000 0.457 101 P HA -0.020 nan 4.420 nan 0.000 0.261 101 P C 0.566 177.863 177.300 -0.004 0.000 1.183 101 P CA 1.121 64.223 63.100 0.003 0.000 0.761 101 P CB 0.582 32.220 31.700 -0.103 0.000 0.785 102 G N 2.337 111.138 108.800 0.001 0.000 2.225 102 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 102 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 102 G C 0.437 175.323 174.900 -0.022 0.000 0.988 102 G CA -0.014 45.076 45.100 -0.017 0.000 0.625 102 G HN 0.695 nan 8.290 nan 0.000 0.527 103 R N 0.457 120.951 120.500 -0.011 0.000 2.543 103 R HA 0.577 4.917 4.340 0.001 0.000 0.277 103 R C 0.223 176.503 176.300 -0.034 0.000 1.074 103 R CA -0.371 55.717 56.100 -0.020 0.000 1.076 103 R CB 0.260 30.556 30.300 -0.008 0.000 0.993 103 R HN 0.224 nan 8.270 nan 0.000 0.459 104 L N 4.503 125.698 121.223 -0.048 0.000 2.262 104 L HA 0.355 4.696 4.340 0.001 0.000 0.288 104 L C -0.970 175.872 176.870 -0.047 0.000 1.035 104 L CA -0.271 54.531 54.840 -0.063 0.000 0.820 104 L CB 1.633 43.636 42.059 -0.093 0.000 1.204 104 L HN 0.796 nan 8.230 nan 0.000 0.424 105 T N 5.997 120.528 114.554 -0.038 0.000 2.767 105 T HA 0.485 4.836 4.350 0.001 0.000 0.284 105 T C -0.039 174.646 174.700 -0.025 0.000 0.973 105 T CA -0.347 61.736 62.100 -0.027 0.000 0.996 105 T CB 1.219 70.076 68.868 -0.019 0.000 0.927 105 T HN 0.392 nan 8.240 nan 0.000 0.456 106 L N 3.327 124.539 121.223 -0.018 0.000 2.282 106 L HA 0.607 4.948 4.340 0.001 0.000 0.288 106 L C -0.491 176.381 176.870 0.003 0.000 1.033 106 L CA -1.107 53.729 54.840 -0.006 0.000 0.807 106 L CB 1.514 43.572 42.059 -0.001 0.000 1.209 106 L HN 0.326 nan 8.230 nan 0.000 0.423 107 V N 2.590 122.509 119.914 0.009 0.000 2.313 107 V HA 0.208 4.329 4.120 0.001 0.000 0.278 107 V C 0.129 176.235 176.094 0.021 0.000 1.017 107 V CA -0.622 61.685 62.300 0.012 0.000 0.823 107 V CB 1.324 33.153 31.823 0.009 0.000 1.010 107 V HN 0.759 nan 8.190 nan 0.000 0.443 108 E N 3.707 123.920 120.200 0.022 0.000 2.313 108 E HA 0.536 4.887 4.350 0.001 0.000 0.276 108 E C 0.604 177.220 176.600 0.027 0.000 1.031 108 E CA -0.200 56.218 56.400 0.029 0.000 0.857 108 E CB 1.345 31.063 29.700 0.030 0.000 1.040 108 E HN 0.753 nan 8.360 nan 0.000 0.408 109 G N 2.220 111.038 108.800 0.029 0.000 2.543 109 G HA2 0.512 4.473 3.960 0.001 0.000 0.290 109 G HA3 0.512 4.473 3.960 0.001 0.000 0.290 109 G C -0.941 173.976 174.900 0.028 0.000 1.310 109 G CA -0.251 44.866 45.100 0.027 0.000 1.025 109 G HN 0.640 nan 8.290 nan 0.000 0.502 110 A N -0.666 122.172 122.820 0.029 0.000 2.256 110 A HA 0.735 5.056 4.320 0.001 0.000 0.317 110 A C 0.962 178.559 177.584 0.020 0.000 1.318 110 A CA 0.701 52.756 52.037 0.030 0.000 0.894 110 A CB -0.003 19.023 19.000 0.043 0.000 1.165 110 A HN 2.530 nan 8.150 nan 0.000 0.525 111 G N 2.223 111.033 108.800 0.016 0.000 2.550 111 G HA2 0.152 4.113 3.960 0.001 0.000 0.277 111 G HA3 0.152 4.113 3.960 0.001 0.000 0.277 111 G C 0.742 175.643 174.900 0.003 0.000 1.190 111 G CA 0.264 45.367 45.100 0.006 0.000 0.971 111 G HN 1.941 nan 8.290 nan 0.000 0.559 112 G N -1.825 106.969 108.800 -0.010 0.000 2.535 112 G HA2 0.612 4.573 3.960 0.001 0.000 0.303 112 G HA3 0.612 4.573 3.960 0.001 0.000 0.303 112 G C 1.157 176.055 174.900 -0.004 0.000 1.237 112 G CA 0.341 45.434 45.100 -0.013 0.000 0.986 112 G HN 1.310 nan 8.290 nan 0.000 0.494 113 L N -0.526 120.696 121.223 -0.001 0.000 2.021 113 L HA -0.044 4.297 4.340 0.001 0.000 0.215 113 L C 2.324 179.197 176.870 0.005 0.000 1.074 113 L CA 1.682 56.526 54.840 0.006 0.000 0.760 113 L CB -0.349 41.716 42.059 0.010 0.000 0.889 113 L HN 0.455 nan 8.230 nan 0.000 0.433 114 L N -0.784 120.438 121.223 -0.001 0.000 2.653 114 L HA 0.137 4.478 4.340 0.001 0.000 0.232 114 L C 0.202 177.071 176.870 -0.002 0.000 1.169 114 L CA -0.602 54.237 54.840 -0.000 0.000 0.951 114 L CB -0.113 41.945 42.059 -0.001 0.000 1.181 114 L HN -0.114 nan 8.230 nan 0.000 0.460 115 V N 1.222 121.135 119.914 -0.001 0.000 2.529 115 V HA -0.079 4.042 4.120 0.001 0.000 0.292 115 V C 0.888 176.984 176.094 0.004 0.000 1.028 115 V CA -0.019 62.280 62.300 -0.001 0.000 1.074 115 V CB 0.947 32.772 31.823 0.002 0.000 0.958 115 V HN 0.347 nan 8.190 nan 0.000 0.481 116 E N 4.190 124.391 120.200 0.001 0.000 2.351 116 E HA 0.091 4.441 4.350 0.001 0.000 0.266 116 E C 0.356 176.962 176.600 0.011 0.000 1.031 116 E CA -0.136 56.266 56.400 0.003 0.000 0.911 116 E CB 0.534 30.232 29.700 -0.004 0.000 0.986 116 E HN 0.647 nan 8.360 nan 0.000 0.446 117 L N 3.273 124.508 121.223 0.020 0.000 2.500 117 L HA 0.380 4.721 4.340 0.001 0.000 0.219 117 L C 0.591 177.486 176.870 0.041 0.000 1.057 117 L CA 0.110 54.972 54.840 0.037 0.000 0.854 117 L CB 0.429 42.509 42.059 0.035 0.000 1.078 117 L HN 0.477 nan 8.230 nan 0.000 0.480 118 A N -0.233 122.603 122.820 0.027 0.000 2.556 118 A HA 0.552 4.873 4.320 0.001 0.000 0.294 118 A C -1.185 176.408 177.584 0.014 0.000 1.091 118 A CA -0.437 51.615 52.037 0.026 0.000 0.704 118 A CB 1.578 20.594 19.000 0.026 0.000 1.300 118 A HN -0.004 nan 8.150 nan 0.000 0.406 119 E N 1.175 121.383 120.200 0.012 0.000 2.354 119 E HA 0.521 4.871 4.350 0.001 0.000 0.269 119 E C -2.333 174.271 176.600 0.007 0.000 1.036 119 E CA -1.112 55.291 56.400 0.006 0.000 0.876 119 E CB 0.636 30.339 29.700 0.004 0.000 1.009 119 E HN 0.375 nan 8.360 nan 0.000 0.416 120 P HA 0.289 nan 4.420 nan 0.000 0.295 120 P C -0.219 177.082 177.300 0.002 0.000 1.397 120 P CA -0.461 62.640 63.100 0.002 0.000 0.903 120 P CB 1.169 32.870 31.700 0.001 0.000 1.028 121 G N 2.382 111.183 108.800 0.001 0.000 2.198 121 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 121 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 121 G C 0.021 174.924 174.900 0.004 0.000 1.025 121 G CA -0.172 44.929 45.100 0.002 0.000 0.769 121 G HN 0.497 nan 8.290 nan 0.000 0.507 122 V N 1.774 121.692 119.914 0.007 0.000 2.470 122 V HA 0.527 4.647 4.120 0.001 0.000 0.276 122 V C 1.214 177.314 176.094 0.011 0.000 1.040 122 V CA 0.635 62.941 62.300 0.009 0.000 1.008 122 V CB 0.714 32.544 31.823 0.011 0.000 0.990 122 V HN 0.779 nan 8.190 nan 0.000 0.477 123 T N 2.333 116.893 114.554 0.010 0.000 2.919 123 T HA 0.441 4.792 4.350 0.001 0.000 0.282 123 T C 1.091 175.799 174.700 0.013 0.000 1.020 123 T CA -0.720 61.386 62.100 0.011 0.000 0.994 123 T CB 1.282 70.156 68.868 0.009 0.000 1.180 123 T HN 0.295 nan 8.240 nan 0.000 0.566 124 L N 0.116 121.348 121.223 0.015 0.000 2.191 124 L HA -0.038 4.303 4.340 0.001 0.000 0.212 124 L C 2.983 179.861 176.870 0.015 0.000 1.103 124 L CA 1.474 56.324 54.840 0.016 0.000 0.769 124 L CB -0.436 41.634 42.059 0.018 0.000 0.908 124 L HN 0.811 nan 8.230 nan 0.000 0.438 125 R N -0.101 120.407 120.500 0.014 0.000 2.066 125 R HA -0.183 4.158 4.340 0.001 0.000 0.232 125 R C 1.816 178.123 176.300 0.011 0.000 1.131 125 R CA 1.881 57.989 56.100 0.013 0.000 0.955 125 R CB -0.126 30.181 30.300 0.013 0.000 0.851 125 R HN 0.379 nan 8.270 nan 0.000 0.432 126 D N 0.066 120.471 120.400 0.010 0.000 2.097 126 D HA -0.146 4.495 4.640 0.001 0.000 0.195 126 D C 2.000 178.304 176.300 0.007 0.000 0.989 126 D CA 1.423 55.428 54.000 0.008 0.000 0.827 126 D CB -0.259 40.546 40.800 0.008 0.000 0.966 126 D HN 0.111 nan 8.370 nan 0.000 0.456 127 V N 1.808 121.728 119.914 0.009 0.000 2.324 127 V HA -0.281 3.840 4.120 0.001 0.000 0.250 127 V C 2.608 178.705 176.094 0.006 0.000 1.060 127 V CA 1.892 64.196 62.300 0.007 0.000 1.042 127 V CB -0.840 30.989 31.823 0.010 0.000 0.650 127 V HN 0.190 nan 8.190 nan 0.000 0.450 128 A N -0.259 122.566 122.820 0.008 0.000 1.940 128 A HA -0.165 4.156 4.320 0.001 0.000 0.219 128 A C 2.367 179.955 177.584 0.005 0.000 1.176 128 A CA 2.188 54.230 52.037 0.009 0.000 0.631 128 A CB -0.623 18.385 19.000 0.014 0.000 0.814 128 A HN 0.381 nan 8.150 nan 0.000 0.446 129 V N 0.514 120.431 119.914 0.005 0.000 2.307 129 V HA -0.226 3.895 4.120 0.001 0.000 0.245 129 V C 2.151 178.244 176.094 -0.001 0.000 1.045 129 V CA 2.134 64.436 62.300 0.003 0.000 1.024 129 V CB -0.938 30.888 31.823 0.004 0.000 0.651 129 V HN 0.460 nan 8.190 nan 0.000 0.449 130 D N 0.708 121.108 120.400 -0.001 0.000 2.158 130 D HA -0.142 4.499 4.640 0.001 0.000 0.197 130 D C 1.817 178.111 176.300 -0.009 0.000 0.995 130 D CA 1.970 55.968 54.000 -0.004 0.000 0.846 130 D CB -0.213 40.586 40.800 -0.003 0.000 0.941 130 D HN 0.567 nan 8.370 nan 0.000 0.456 131 V N -3.613 116.295 119.914 -0.009 0.000 3.483 131 V HA 0.636 4.757 4.120 0.001 0.000 0.301 131 V C 0.837 176.921 176.094 -0.015 0.000 1.389 131 V CA 0.286 62.577 62.300 -0.015 0.000 1.101 131 V CB -0.288 31.527 31.823 -0.014 0.000 0.971 131 V HN 0.146 nan 8.190 nan 0.000 0.434 132 A N -0.196 122.618 122.820 -0.010 0.000 2.791 132 A HA 0.045 4.366 4.320 0.001 0.000 0.292 132 A C 0.641 178.222 177.584 -0.006 0.000 1.487 132 A CA 0.773 52.805 52.037 -0.008 0.000 0.760 132 A CB -1.931 17.060 19.000 -0.015 0.000 1.031 132 A HN 2.292 nan 8.150 nan 0.000 0.503 133 A N -0.277 122.543 122.820 -0.001 0.000 2.301 133 A HA 0.878 5.199 4.320 0.001 0.000 0.312 133 A C 0.783 178.375 177.584 0.013 0.000 1.182 133 A CA 0.445 52.484 52.037 0.003 0.000 0.826 133 A CB 0.593 19.596 19.000 0.004 0.000 1.134 133 A HN 2.288 nan 8.150 nan 0.000 0.501 134 A N 1.226 124.057 122.820 0.019 0.000 2.310 134 A HA 0.652 4.973 4.320 0.001 0.000 0.260 134 A C 0.542 178.153 177.584 0.045 0.000 1.112 134 A CA 0.296 52.354 52.037 0.036 0.000 0.804 134 A CB 0.152 19.182 19.000 0.050 0.000 1.081 134 A HN 2.256 nan 8.150 nan 0.000 0.499 135 A N -0.123 122.732 122.820 0.058 0.000 2.343 135 A HA 0.587 4.908 4.320 0.001 0.000 0.308 135 A C -0.900 176.736 177.584 0.088 0.000 1.092 135 A CA -0.428 51.646 52.037 0.062 0.000 0.751 135 A CB 0.761 19.790 19.000 0.048 0.000 1.203 135 A HN 1.151 nan 8.150 nan 0.000 0.452 136 L N 3.532 124.816 121.223 0.102 0.000 2.275 136 L HA 0.617 4.958 4.340 0.001 0.000 0.288 136 L C -0.668 176.258 176.870 0.093 0.000 1.046 136 L CA -0.041 54.875 54.840 0.128 0.000 0.805 136 L CB 1.540 43.704 42.059 0.174 0.000 1.193 136 L HN 0.421 nan 8.230 nan 0.000 0.426 137 V N 6.086 126.045 119.914 0.075 0.000 2.370 137 V HA 0.437 4.558 4.120 0.001 0.000 0.283 137 V C -0.208 175.918 176.094 0.054 0.000 1.023 137 V CA -0.720 61.614 62.300 0.056 0.000 0.857 137 V CB 1.641 33.489 31.823 0.042 0.000 0.985 137 V HN 0.505 nan 8.190 nan 0.000 0.443 138 V N 6.292 126.241 119.914 0.058 0.000 2.427 138 V HA 0.656 4.777 4.120 0.001 0.000 0.286 138 V C 0.035 176.161 176.094 0.053 0.000 1.034 138 V CA -0.287 62.050 62.300 0.061 0.000 0.893 138 V CB 1.740 33.608 31.823 0.075 0.000 0.982 138 V HN 0.780 nan 8.190 nan 0.000 0.452 139 V N 1.804 121.748 119.914 0.051 0.000 3.141 139 V HA 0.911 5.032 4.120 0.001 0.000 0.312 139 V C -0.088 176.048 176.094 0.071 0.000 1.157 139 V CA -0.378 61.956 62.300 0.058 0.000 1.041 139 V CB 2.134 33.985 31.823 0.047 0.000 1.071 139 V HN 0.876 nan 8.190 nan 0.000 0.441 140 T N -0.982 113.622 114.554 0.083 0.000 2.923 140 T HA 0.781 5.132 4.350 0.001 0.000 0.281 140 T C 0.592 175.358 174.700 0.110 0.000 0.995 140 T CA -0.175 61.982 62.100 0.095 0.000 0.985 140 T CB 1.684 70.603 68.868 0.085 0.000 1.114 140 T HN 1.843 nan 8.240 nan 0.000 0.548 141 A N 0.366 123.270 122.820 0.139 0.000 2.500 141 A HA 0.389 4.710 4.320 0.001 0.000 0.267 141 A C -0.076 177.564 177.584 0.093 0.000 1.290 141 A CA -0.498 51.642 52.037 0.171 0.000 0.928 141 A CB -0.455 18.754 19.000 0.348 0.000 1.066 141 A HN 0.776 nan 8.150 nan 0.000 0.516 142 D N -0.533 119.905 120.400 0.063 0.000 2.294 142 D HA 0.371 5.012 4.640 0.001 0.000 0.250 142 D C 0.178 176.491 176.300 0.021 0.000 1.058 142 D CA -0.413 53.606 54.000 0.032 0.000 0.950 142 D CB 0.744 41.563 40.800 0.031 0.000 1.158 142 D HN 0.148 nan 8.370 nan 0.000 0.453 143 L N 1.237 122.462 121.223 0.004 0.000 2.822 143 L HA -0.011 4.330 4.340 0.001 0.000 0.288 143 L C 1.566 178.416 176.870 -0.032 0.000 1.182 143 L CA 1.441 56.273 54.840 -0.013 0.000 0.936 143 L CB -0.490 41.560 42.059 -0.015 0.000 1.269 143 L HN 0.856 nan 8.230 nan 0.000 0.476 144 G N 1.413 110.172 108.800 -0.069 0.000 2.195 144 G HA2 -0.316 3.645 3.960 0.001 0.000 0.224 144 G HA3 -0.316 3.645 3.960 0.001 0.000 0.224 144 G C 0.821 175.614 174.900 -0.179 0.000 0.990 144 G CA 0.397 45.395 45.100 -0.171 0.000 0.639 144 G HN 0.612 nan 8.290 nan 0.000 0.514 145 T N 0.310 114.840 114.554 -0.039 0.000 2.951 145 T HA 0.189 4.540 4.350 0.001 0.000 0.268 145 T C 2.532 177.243 174.700 0.019 0.000 1.073 145 T CA 1.635 63.752 62.100 0.029 0.000 1.134 145 T CB -0.195 68.708 68.868 0.058 0.000 0.884 145 T HN 0.384 nan 8.240 nan 0.000 0.479 146 L N 1.020 122.235 121.223 -0.013 0.000 2.005 146 L HA -0.049 4.292 4.340 0.001 0.000 0.207 146 L C 2.694 179.559 176.870 -0.009 0.000 1.072 146 L CA 1.715 56.551 54.840 -0.006 0.000 0.744 146 L CB -0.664 41.387 42.059 -0.014 0.000 0.895 146 L HN 0.318 nan 8.230 nan 0.000 0.433 147 N N -0.143 118.525 118.700 -0.053 0.000 2.025 147 N HA -0.239 4.501 4.740 0.001 0.000 0.194 147 N C 1.858 177.389 175.510 0.035 0.000 1.044 147 N CA 1.877 54.898 53.050 -0.050 0.000 0.851 147 N CB -0.229 38.178 38.487 -0.133 0.000 1.036 147 N HN 0.345 nan 8.380 nan 0.000 0.422 148 H N -1.602 117.475 119.070 0.012 0.000 2.352 148 H HA -0.084 4.472 4.556 0.000 0.000 0.299 148 H C 1.593 176.930 175.328 0.014 0.000 1.097 148 H CA 1.627 57.683 56.048 0.014 0.000 1.311 148 H CB -0.079 29.692 29.762 0.016 0.000 1.377 148 H HN 0.295 nan 8.280 nan 0.000 0.504 149 T N 0.426 115.058 114.554 0.130 0.000 2.777 149 T HA -0.104 4.246 4.350 0.001 0.000 0.266 149 T C 1.849 176.580 174.700 0.053 0.000 1.040 149 T CA 1.195 63.340 62.100 0.074 0.000 1.141 149 T CB -0.056 68.842 68.868 0.050 0.000 0.868 149 T HN 0.229 nan 8.240 nan 0.000 0.444 150 K N 0.663 121.090 120.400 0.045 0.000 2.148 150 K HA 0.143 4.463 4.320 0.001 0.000 0.204 150 K C 2.078 178.701 176.600 0.038 0.000 1.050 150 K CA 0.664 56.971 56.287 0.033 0.000 0.942 150 K CB -0.288 32.225 32.500 0.022 0.000 0.724 150 K HN 0.249 nan 8.250 nan 0.000 0.446 151 L N 0.010 121.266 121.223 0.056 0.000 2.056 151 L HA -0.195 4.145 4.340 0.001 0.000 0.207 151 L C 2.173 179.068 176.870 0.041 0.000 1.078 151 L CA 1.303 56.175 54.840 0.053 0.000 0.749 151 L CB -0.528 41.579 42.059 0.080 0.000 0.901 151 L HN 0.212 nan 8.230 nan 0.000 0.433 152 T N 0.055 114.636 114.554 0.045 0.000 2.737 152 T HA -0.096 4.255 4.350 0.001 0.000 0.265 152 T C 1.962 176.679 174.700 0.029 0.000 1.038 152 T CA 1.031 63.151 62.100 0.033 0.000 1.144 152 T CB -0.163 68.725 68.868 0.034 0.000 0.866 152 T HN 0.171 nan 8.240 nan 0.000 0.434 153 L N 0.736 121.977 121.223 0.030 0.000 2.083 153 L HA -0.089 4.252 4.340 0.001 0.000 0.209 153 L C 2.766 179.650 176.870 0.022 0.000 1.083 153 L CA 1.415 56.269 54.840 0.025 0.000 0.752 153 L CB -0.589 41.483 42.059 0.021 0.000 0.899 153 L HN 0.335 nan 8.230 nan 0.000 0.433 154 E N 0.186 120.399 120.200 0.022 0.000 2.077 154 E HA -0.211 4.140 4.350 0.001 0.000 0.193 154 E C 2.279 178.890 176.600 0.018 0.000 0.989 154 E CA 1.172 57.584 56.400 0.019 0.000 0.800 154 E CB -0.018 29.694 29.700 0.019 0.000 0.746 154 E HN 0.488 nan 8.360 nan 0.000 0.452 155 A N 1.013 123.845 122.820 0.019 0.000 1.930 155 A HA -0.140 4.181 4.320 0.001 0.000 0.217 155 A C 2.155 179.749 177.584 0.017 0.000 1.175 155 A CA 0.827 52.874 52.037 0.017 0.000 0.627 155 A CB -0.515 18.494 19.000 0.016 0.000 0.815 155 A HN 0.137 nan 8.150 nan 0.000 0.443 156 L N -0.742 120.492 121.223 0.019 0.000 1.970 156 L HA -0.234 4.107 4.340 0.001 0.000 0.212 156 L C 3.160 180.041 176.870 0.018 0.000 1.071 156 L CA 1.295 56.148 54.840 0.020 0.000 0.751 156 L CB -0.695 41.378 42.059 0.024 0.000 0.889 156 L HN 0.440 nan 8.230 nan 0.000 0.432 157 A N 0.039 122.870 122.820 0.018 0.000 1.948 157 A HA -0.255 4.066 4.320 0.001 0.000 0.220 157 A C 2.447 180.039 177.584 0.013 0.000 1.177 157 A CA 1.913 53.960 52.037 0.016 0.000 0.636 157 A CB -0.789 18.220 19.000 0.015 0.000 0.815 157 A HN 0.469 nan 8.150 nan 0.000 0.449 158 A N -2.002 120.826 122.820 0.013 0.000 2.125 158 A HA -0.092 4.229 4.320 0.001 0.000 0.219 158 A C 1.690 179.280 177.584 0.010 0.000 1.156 158 A CA 1.546 53.590 52.037 0.011 0.000 0.671 158 A CB -0.123 18.884 19.000 0.011 0.000 0.794 158 A HN 0.467 nan 8.150 nan 0.000 0.459 159 Q N -1.140 118.666 119.800 0.011 0.000 2.110 159 Q HA 0.156 4.497 4.340 0.001 0.000 0.232 159 Q C -0.582 175.425 176.000 0.011 0.000 0.810 159 Q CA -0.070 55.739 55.803 0.010 0.000 1.083 159 Q CB 0.382 29.125 28.738 0.010 0.000 1.193 159 Q HN 0.761 nan 8.270 nan 0.000 0.471 160 Q N -0.103 119.704 119.800 0.012 0.000 2.434 160 Q HA -0.155 4.186 4.340 0.001 0.000 0.299 160 Q C -0.472 175.537 176.000 0.014 0.000 1.286 160 Q CA 0.421 56.232 55.803 0.013 0.000 0.872 160 Q CB -1.787 26.958 28.738 0.010 0.000 1.193 160 Q HN 0.101 nan 8.270 nan 0.000 0.466 161 V N 0.974 120.898 119.914 0.017 0.000 2.432 161 V HA 0.178 4.299 4.120 0.001 0.000 0.271 161 V C 0.901 177.010 176.094 0.025 0.000 1.046 161 V CA 0.232 62.544 62.300 0.020 0.000 0.945 161 V CB 1.576 33.411 31.823 0.020 0.000 0.992 161 V HN 0.368 nan 8.190 nan 0.000 0.471 165 G N -1.197 107.649 108.800 0.077 0.000 2.373 165 G HA2 0.423 4.384 3.960 0.001 0.000 0.634 165 G HA3 0.423 4.384 3.960 0.001 0.000 0.634 165 G C -1.594 173.299 174.900 -0.012 0.000 1.267 165 G CA -0.304 44.785 45.100 -0.018 0.000 1.008 165 G HN 1.035 nan 8.290 nan 0.000 0.497 166 L N -0.614 120.570 121.223 -0.065 0.000 2.354 166 L HA 0.847 5.188 4.340 0.001 0.000 0.269 166 L C 0.232 177.064 176.870 -0.064 0.000 1.005 166 L CA -1.124 53.692 54.840 -0.040 0.000 0.819 166 L CB 1.897 43.926 42.059 -0.051 0.000 1.311 166 L HN 0.742 nan 8.230 nan 0.000 0.423 167 V N 3.205 123.109 119.914 -0.016 0.000 2.531 167 V HA 0.463 4.583 4.120 0.001 0.000 0.301 167 V C 0.014 176.093 176.094 -0.024 0.000 1.034 167 V CA -0.655 61.621 62.300 -0.040 0.000 0.865 167 V CB 1.999 33.852 31.823 0.049 0.000 0.995 167 V HN 0.501 nan 8.190 nan 0.000 0.424 168 I N 3.918 124.449 120.570 -0.066 0.000 2.421 168 I HA 0.162 4.333 4.170 0.001 0.000 0.291 168 I C 1.735 177.874 176.117 0.037 0.000 1.089 168 I CA 0.405 61.705 61.300 0.000 0.000 1.354 168 I CB 0.928 38.925 38.000 -0.005 0.000 1.413 168 I HN 0.834 nan 8.210 nan 0.000 0.513 169 G N 4.178 113.020 108.800 0.069 0.000 2.448 169 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 169 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 169 G C 0.695 175.653 174.900 0.096 0.000 1.127 169 G CA 0.440 45.589 45.100 0.082 0.000 0.766 169 G HN 0.536 nan 8.290 nan 0.000 0.552 170 S N -0.971 114.800 115.700 0.120 0.000 2.720 170 S HA 0.441 4.912 4.470 0.001 0.000 0.278 170 S C -1.816 172.911 174.600 0.212 0.000 1.172 170 S CA -0.856 57.422 58.200 0.131 0.000 1.019 170 S CB 0.578 63.830 63.200 0.085 0.000 1.049 170 S HN 0.289 nan 8.310 nan 0.000 0.483 171 W N 7.696 128.982 121.300 -0.023 0.000 2.532 171 W HA 0.509 5.169 4.660 0.001 0.000 0.321 171 W C -3.076 173.429 176.519 -0.023 0.000 1.037 171 W CA -2.364 54.964 57.345 -0.030 0.000 1.220 171 W CB 1.962 31.393 29.460 -0.049 0.000 1.361 171 W HN 0.462 nan 8.180 nan 0.000 0.468 172 P HA 0.220 nan 4.420 nan 0.000 0.288 172 P C -1.524 175.362 177.300 -0.689 0.000 1.267 172 P CA -0.042 62.734 63.100 -0.540 0.000 0.815 172 P CB 1.873 33.296 31.700 -0.461 0.000 0.989 173 D N 2.012 122.220 120.400 -0.320 0.000 2.620 173 D HA 0.322 4.962 4.640 0.001 0.000 0.252 173 D C -1.211 175.011 176.300 -0.130 0.000 1.207 173 D CA -1.402 52.482 54.000 -0.193 0.000 0.884 173 D CB 0.550 41.320 40.800 -0.049 0.000 1.262 173 D HN 0.151 nan 8.370 nan 0.000 0.552 174 P HA -0.146 nan 4.420 nan 0.000 0.247 174 P C -2.371 174.831 177.300 -0.163 0.000 0.799 174 P CA 1.034 64.063 63.100 -0.118 0.000 1.118 174 P CB -0.993 30.635 31.700 -0.119 0.000 0.760 175 P HA 0.306 nan 4.420 nan 0.000 0.319 175 P C -0.187 176.994 177.300 -0.199 0.000 1.291 175 P CA -0.356 62.531 63.100 -0.355 0.000 0.817 175 P CB 0.865 32.136 31.700 -0.714 0.000 1.349 176 G N -0.759 107.932 108.800 -0.183 0.000 2.611 176 G HA2 0.200 4.160 3.960 0.001 0.000 0.273 176 G HA3 0.200 4.160 3.960 0.001 0.000 0.273 176 G C 1.140 175.998 174.900 -0.069 0.000 1.305 176 G CA -0.598 44.439 45.100 -0.104 0.000 1.010 176 G HN 0.418 nan 8.290 nan 0.000 0.509 177 L N -0.540 120.659 121.223 -0.040 0.000 2.017 177 L HA -0.125 4.216 4.340 0.001 0.000 0.208 177 L C 3.061 179.928 176.870 -0.004 0.000 1.073 177 L CA 0.616 55.447 54.840 -0.015 0.000 0.745 177 L CB -0.677 41.374 42.059 -0.013 0.000 0.894 177 L HN 0.308 nan 8.230 nan 0.000 0.432 178 V N 0.139 120.044 119.914 -0.014 0.000 2.261 178 V HA -0.293 3.828 4.120 0.001 0.000 0.246 178 V C 2.778 178.884 176.094 0.020 0.000 1.047 178 V CA 1.906 64.206 62.300 -0.002 0.000 1.015 178 V CB -0.925 30.891 31.823 -0.013 0.000 0.642 178 V HN 0.480 nan 8.190 nan 0.000 0.446 179 A N -0.049 122.765 122.820 -0.011 0.000 1.902 179 A HA -0.139 4.182 4.320 0.001 0.000 0.217 179 A C 2.428 180.129 177.584 0.196 0.000 1.181 179 A CA 2.241 54.295 52.037 0.027 0.000 0.623 179 A CB -0.872 17.983 19.000 -0.242 0.000 0.818 179 A HN 0.582 nan 8.150 nan 0.000 0.443 180 A N -0.808 122.089 122.820 0.129 0.000 1.877 180 A HA -0.135 4.186 4.320 0.001 0.000 0.216 180 A C 2.508 180.178 177.584 0.143 0.000 1.186 180 A CA 2.305 54.467 52.037 0.208 0.000 0.620 180 A CB -1.088 17.978 19.000 0.110 0.000 0.822 180 A HN 0.593 nan 8.150 nan 0.000 0.443 181 S N -0.039 115.711 115.700 0.083 0.000 2.359 181 S HA -0.207 4.264 4.470 0.001 0.000 0.224 181 S C 2.001 176.636 174.600 0.058 0.000 1.035 181 S CA 1.737 59.969 58.200 0.054 0.000 1.018 181 S CB -0.582 62.637 63.200 0.031 0.000 0.876 181 S HN 0.639 nan 8.310 nan 0.000 0.448 182 N N 1.184 119.931 118.700 0.078 0.000 2.120 182 N HA -0.077 4.664 4.740 0.001 0.000 0.188 182 N C 1.883 177.434 175.510 0.070 0.000 1.024 182 N CA 1.068 54.160 53.050 0.071 0.000 0.852 182 N CB -0.582 37.955 38.487 0.083 0.000 1.003 182 N HN 0.515 nan 8.380 nan 0.000 0.424 183 R N 0.711 121.283 120.500 0.120 0.000 2.091 183 R HA -0.011 4.329 4.340 0.001 0.000 0.238 183 R C 2.041 178.317 176.300 -0.040 0.000 1.136 183 R CA 1.535 57.636 56.100 0.001 0.000 0.959 183 R CB -0.084 30.149 30.300 -0.111 0.000 0.856 183 R HN 0.060 nan 8.270 nan 0.000 0.437 184 S N 0.268 115.968 115.700 0.002 0.000 2.356 184 S HA -0.126 4.345 4.470 0.001 0.000 0.223 184 S C 1.958 176.548 174.600 -0.016 0.000 1.032 184 S CA 1.194 59.386 58.200 -0.014 0.000 1.005 184 S CB -0.216 62.988 63.200 0.007 0.000 0.867 184 S HN 0.586 nan 8.310 nan 0.000 0.449 185 A N 1.247 124.066 122.820 -0.002 0.000 1.933 185 A HA 0.019 4.340 4.320 0.001 0.000 0.218 185 A C 2.104 179.680 177.584 -0.014 0.000 1.175 185 A CA 1.047 53.080 52.037 -0.005 0.000 0.628 185 A CB -0.669 18.333 19.000 0.003 0.000 0.814 185 A HN 0.446 nan 8.150 nan 0.000 0.444 186 L N -0.782 120.430 121.223 -0.019 0.000 2.017 186 L HA -0.187 4.154 4.340 0.001 0.000 0.208 186 L C 3.002 179.842 176.870 -0.050 0.000 1.073 186 L CA 1.134 55.955 54.840 -0.031 0.000 0.745 186 L CB -0.491 41.545 42.059 -0.037 0.000 0.894 186 L HN 0.415 nan 8.230 nan 0.000 0.432 187 A N -0.373 122.406 122.820 -0.067 0.000 2.121 187 A HA -0.150 4.171 4.320 0.001 0.000 0.218 187 A C 2.324 179.875 177.584 -0.056 0.000 1.154 187 A CA 1.125 53.115 52.037 -0.079 0.000 0.679 187 A CB -0.435 18.506 19.000 -0.097 0.000 0.795 187 A HN 0.335 nan 8.150 nan 0.000 0.458 188 R N -0.379 120.097 120.500 -0.040 0.000 2.200 188 R HA 0.087 4.428 4.340 0.001 0.000 0.208 188 R C 1.882 178.168 176.300 -0.024 0.000 1.033 188 R CA 1.287 57.370 56.100 -0.028 0.000 1.000 188 R CB -0.220 30.068 30.300 -0.020 0.000 0.906 188 R HN 0.821 nan 8.270 nan 0.000 0.462 189 I N -3.784 116.772 120.570 -0.024 0.000 3.462 189 I HA 0.346 4.517 4.170 0.001 0.000 0.290 189 I C 0.661 176.766 176.117 -0.020 0.000 1.236 189 I CA 0.033 61.322 61.300 -0.017 0.000 1.418 189 I CB 0.355 38.350 38.000 -0.009 0.000 1.102 189 I HN -0.108 nan 8.210 nan 0.000 0.441 190 A N 0.858 123.657 122.820 -0.034 0.000 2.568 190 A HA 0.692 5.013 4.320 0.001 0.000 0.291 190 A C -1.097 176.446 177.584 -0.069 0.000 1.159 190 A CA -0.671 51.342 52.037 -0.041 0.000 0.679 190 A CB 1.031 20.011 19.000 -0.033 0.000 1.285 190 A HN 0.167 nan 8.150 nan 0.000 0.428 191 M N 1.135 120.684 119.600 -0.086 0.000 2.162 191 M HA 0.417 4.898 4.480 0.001 0.000 0.356 191 M C -0.809 175.384 176.300 -0.178 0.000 1.303 191 M CA -0.020 55.198 55.300 -0.138 0.000 1.116 191 M CB 0.813 33.314 32.600 -0.164 0.000 1.632 191 M HN 0.339 nan 8.290 nan 0.000 0.469 192 V N 7.452 127.246 119.914 -0.199 0.000 2.372 192 V HA 0.206 4.327 4.120 0.001 0.000 0.261 192 V C 1.221 177.124 176.094 -0.317 0.000 1.055 192 V CA -0.405 61.754 62.300 -0.236 0.000 0.930 192 V CB 0.347 32.026 31.823 -0.240 0.000 1.031 192 V HN 0.785 nan 8.190 nan 0.000 0.479 193 R N 3.292 123.571 120.500 -0.369 0.000 2.119 193 R HA 0.302 4.643 4.340 0.001 0.000 0.222 193 R C 0.598 176.608 176.300 -0.482 0.000 1.088 193 R CA 0.995 56.794 56.100 -0.500 0.000 0.984 193 R CB -0.104 29.797 30.300 -0.664 0.000 0.884 193 R HN 0.730 nan 8.270 nan 0.000 0.447 194 A N -0.648 121.868 122.820 -0.507 0.000 2.612 194 A HA 0.740 5.061 4.320 0.001 0.000 0.293 194 A C -1.664 175.654 177.584 -0.443 0.000 1.075 194 A CA -0.209 51.434 52.037 -0.656 0.000 0.680 194 A CB 1.616 19.820 19.000 -1.326 0.000 1.279 194 A HN 0.102 nan 8.150 nan 0.000 0.411 195 A N 1.637 124.209 122.820 -0.414 0.000 2.409 195 A HA 0.629 4.950 4.320 0.001 0.000 0.300 195 A C -0.638 176.847 177.584 -0.164 0.000 1.273 195 A CA -0.331 51.523 52.037 -0.304 0.000 0.774 195 A CB 0.049 18.714 19.000 -0.559 0.000 1.144 195 A HN 0.832 nan 8.150 nan 0.000 0.472 196 L N 3.402 124.580 121.223 -0.076 0.000 2.410 196 L HA 0.243 4.584 4.340 0.001 0.000 0.273 196 L C -2.097 174.821 176.870 0.080 0.000 1.144 196 L CA -1.666 53.157 54.840 -0.028 0.000 0.863 196 L CB 0.697 42.757 42.059 0.002 0.000 1.140 196 L HN 0.402 nan 8.230 nan 0.000 0.463 197 P HA -0.002 nan 4.420 nan 0.000 0.266 197 P C -0.322 177.030 177.300 0.086 0.000 1.195 197 P CA -0.164 63.001 63.100 0.108 0.000 0.768 197 P CB 0.574 32.311 31.700 0.062 0.000 0.838 198 A N 3.175 126.037 122.820 0.071 0.000 2.555 198 A HA 0.386 4.707 4.320 0.001 0.000 0.233 198 A C 1.554 179.167 177.584 0.048 0.000 1.060 198 A CA 0.695 52.760 52.037 0.046 0.000 0.759 198 A CB -1.336 17.667 19.000 0.004 0.000 0.995 198 A HN 0.902 nan 8.150 nan 0.000 0.506 199 G N -0.037 108.796 108.800 0.054 0.000 2.168 199 G HA2 -0.003 3.958 3.960 0.001 0.000 0.257 199 G HA3 -0.003 3.958 3.960 0.001 0.000 0.257 199 G C 1.008 175.965 174.900 0.094 0.000 0.997 199 G CA 1.150 46.287 45.100 0.061 0.000 0.708 199 G HN 2.011 nan 8.290 nan 0.000 0.520 200 A N -0.173 122.719 122.820 0.120 0.000 1.969 200 A HA 0.460 4.781 4.320 0.001 0.000 0.218 200 A C 2.732 180.497 177.584 0.303 0.000 1.169 200 A CA 2.019 54.168 52.037 0.187 0.000 0.635 200 A CB -0.566 18.526 19.000 0.153 0.000 0.810 200 A HN 1.770 nan 8.150 nan 0.000 0.445 201 A N 0.228 123.171 122.820 0.206 0.000 2.121 201 A HA 0.003 4.324 4.320 0.001 0.000 0.218 201 A C 2.205 179.834 177.584 0.075 0.000 1.154 201 A CA 1.840 53.962 52.037 0.141 0.000 0.679 201 A CB -0.594 18.459 19.000 0.087 0.000 0.795 201 A HN 0.967 nan 8.150 nan 0.000 0.458 202 S N -1.001 114.754 115.700 0.092 0.000 2.556 202 S HA 0.379 4.850 4.470 0.001 0.000 0.216 202 S C 0.412 175.053 174.600 0.069 0.000 0.970 202 S CA -0.520 57.714 58.200 0.056 0.000 0.912 202 S CB -0.513 62.715 63.200 0.046 0.000 0.790 202 S HN 0.342 nan 8.310 nan 0.000 0.504 203 L N 2.102 123.402 121.223 0.129 0.000 2.436 203 L HA 0.409 4.749 4.340 0.001 0.000 0.265 203 L C 0.150 177.082 176.870 0.105 0.000 1.168 203 L CA -0.513 54.418 54.840 0.152 0.000 0.815 203 L CB 0.255 42.473 42.059 0.265 0.000 1.109 203 L HN 0.162 nan 8.230 nan 0.000 0.462 204 D N 0.303 120.758 120.400 0.092 0.000 2.294 204 D HA 0.242 4.883 4.640 0.001 0.000 0.250 204 D C 0.799 177.161 176.300 0.103 0.000 1.058 204 D CA 0.039 54.075 54.000 0.060 0.000 0.950 204 D CB 1.767 42.592 40.800 0.043 0.000 1.158 204 D HN 0.620 nan 8.370 nan 0.000 0.453 205 A N 1.954 124.814 122.820 0.067 0.000 1.923 205 A HA -0.263 4.058 4.320 0.001 0.000 0.222 205 A C 2.034 179.700 177.584 0.137 0.000 1.258 205 A CA 2.853 54.948 52.037 0.097 0.000 0.670 205 A CB -1.368 17.663 19.000 0.050 0.000 0.834 205 A HN 0.677 nan 8.150 nan 0.000 0.470 206 G N -0.982 107.875 108.800 0.094 0.000 2.459 206 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 206 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 206 G C 1.245 176.200 174.900 0.092 0.000 1.183 206 G CA 1.248 46.396 45.100 0.081 0.000 0.776 206 G HN 0.537 nan 8.290 nan 0.000 0.552 207 D N -0.237 120.224 120.400 0.102 0.000 2.149 207 D HA -0.062 4.579 4.640 0.001 0.000 0.201 207 D C 2.030 178.401 176.300 0.117 0.000 0.972 207 D CA 0.431 54.487 54.000 0.094 0.000 0.835 207 D CB -0.232 40.620 40.800 0.088 0.000 0.966 207 D HN 0.301 nan 8.370 nan 0.000 0.476 208 F N 1.927 121.899 119.950 0.036 0.000 2.134 208 F HA -0.126 4.402 4.527 0.001 0.000 0.299 208 F C 2.280 178.112 175.800 0.054 0.000 1.097 208 F CA 1.381 59.408 58.000 0.045 0.000 1.264 208 F CB -0.075 38.951 39.000 0.043 0.000 1.001 208 F HN -0.095 nan 8.300 nan 0.000 0.479 209 A N 0.043 122.980 122.820 0.195 0.000 1.972 209 A HA -0.049 4.271 4.320 0.001 0.000 0.219 209 A C 2.316 179.914 177.584 0.024 0.000 1.169 209 A CA 1.643 53.744 52.037 0.108 0.000 0.635 209 A CB -1.384 17.689 19.000 0.120 0.000 0.810 209 A HN 0.465 nan 8.150 nan 0.000 0.446 210 A N -1.099 121.732 122.820 0.018 0.000 1.930 210 A HA 0.033 4.353 4.320 0.001 0.000 0.215 210 A C 2.151 179.715 177.584 -0.034 0.000 1.176 210 A CA 1.581 53.619 52.037 0.003 0.000 0.632 210 A CB -0.442 18.567 19.000 0.015 0.000 0.819 210 A HN 0.496 nan 8.150 nan 0.000 0.445 211 M N 0.393 119.943 119.600 -0.083 0.000 2.132 211 M HA -0.095 4.386 4.480 0.001 0.000 0.263 211 M C 1.954 178.160 176.300 -0.157 0.000 1.065 211 M CA 2.217 57.438 55.300 -0.132 0.000 1.122 211 M CB -0.963 31.526 32.600 -0.185 0.000 1.365 211 M HN 0.352 nan 8.290 nan 0.000 0.411 212 S N 1.252 116.820 115.700 -0.220 0.000 2.359 212 S HA -0.076 4.395 4.470 0.001 0.000 0.224 212 S C 2.066 176.722 174.600 0.093 0.000 1.035 212 S CA 1.508 59.664 58.200 -0.073 0.000 1.018 212 S CB -0.608 62.530 63.200 -0.104 0.000 0.876 212 S HN 0.691 nan 8.310 nan 0.000 0.448 213 A N 1.208 124.056 122.820 0.046 0.000 1.969 213 A HA 0.214 4.535 4.320 0.001 0.000 0.218 213 A C 2.270 179.894 177.584 0.067 0.000 1.169 213 A CA 1.527 53.608 52.037 0.073 0.000 0.635 213 A CB -0.811 18.215 19.000 0.044 0.000 0.810 213 A HN 0.507 nan 8.150 nan 0.000 0.445 214 A N -0.320 122.513 122.820 0.022 0.000 1.929 214 A HA 0.309 4.630 4.320 0.001 0.000 0.216 214 A C 2.413 179.976 177.584 -0.034 0.000 1.176 214 A CA 1.577 53.612 52.037 -0.004 0.000 0.628 214 A CB -0.754 18.232 19.000 -0.023 0.000 0.816 214 A HN 0.917 nan 8.150 nan 0.000 0.444 215 A N -1.136 121.645 122.820 -0.065 0.000 1.929 215 A HA 0.287 4.608 4.320 0.001 0.000 0.216 215 A C 0.570 177.948 177.584 -0.343 0.000 1.176 215 A CA 0.465 52.360 52.037 -0.237 0.000 0.628 215 A CB -0.318 18.477 19.000 -0.342 0.000 0.816 215 A HN 0.372 nan 8.150 nan 0.000 0.444 216 F N -0.172 119.772 119.950 -0.010 0.000 2.450 216 F HA 0.383 4.910 4.527 0.001 0.000 0.332 216 F C 0.068 175.906 175.800 0.062 0.000 1.093 216 F CA -1.189 56.835 58.000 0.041 0.000 1.003 216 F CB 1.007 40.093 39.000 0.143 0.000 1.151 216 F HN 0.011 nan 8.300 nan 0.000 0.474 217 D N 2.348 122.899 120.400 0.253 0.000 2.434 217 D HA -0.001 4.640 4.640 0.001 0.000 0.252 217 D C 1.402 177.863 176.300 0.268 0.000 1.185 217 D CA 0.438 54.561 54.000 0.205 0.000 0.886 217 D CB 0.707 41.606 40.800 0.165 0.000 1.148 217 D HN 0.550 nan 8.370 nan 0.000 0.483 218 R N 3.363 123.965 120.500 0.169 0.000 2.081 218 R HA -0.196 4.144 4.340 0.001 0.000 0.235 218 R C 1.236 177.601 176.300 0.108 0.000 1.131 218 R CA 1.298 57.474 56.100 0.125 0.000 0.960 218 R CB -0.009 30.337 30.300 0.076 0.000 0.856 218 R HN 0.443 nan 8.270 nan 0.000 0.436 219 N N -0.027 118.742 118.700 0.114 0.000 2.104 219 N HA -0.217 4.524 4.740 0.001 0.000 0.190 219 N C 1.081 176.663 175.510 0.120 0.000 1.024 219 N CA 1.474 54.580 53.050 0.094 0.000 0.853 219 N CB -0.535 38.007 38.487 0.091 0.000 1.008 219 N HN 0.384 nan 8.380 nan 0.000 0.424 220 W N 1.467 122.781 121.300 0.023 0.000 2.355 220 W HA -0.106 4.554 4.660 0.001 0.000 0.309 220 W C 1.969 178.490 176.519 0.004 0.000 1.206 220 W CA 1.062 58.421 57.345 0.024 0.000 1.284 220 W CB -0.577 28.915 29.460 0.052 0.000 1.145 220 W HN -0.204 nan 8.180 nan 0.000 0.502 221 V N 1.682 121.586 119.914 -0.016 0.000 2.231 221 V HA -0.359 3.761 4.120 0.001 0.000 0.248 221 V C 2.528 178.442 176.094 -0.299 0.000 1.054 221 V CA 2.750 64.884 62.300 -0.277 0.000 1.015 221 V CB -1.932 29.849 31.823 -0.070 0.000 0.638 221 V HN 0.341 nan 8.190 nan 0.000 0.444 222 A N 0.261 122.993 122.820 -0.147 0.000 2.024 222 A HA -0.089 4.231 4.320 0.001 0.000 0.220 222 A C 2.203 179.696 177.584 -0.151 0.000 1.164 222 A CA 1.812 53.777 52.037 -0.121 0.000 0.643 222 A CB -0.935 18.031 19.000 -0.056 0.000 0.806 222 A HN 0.616 nan 8.150 nan 0.000 0.451 223 G N -1.001 107.682 108.800 -0.194 0.000 2.985 223 G HA2 0.180 4.141 3.960 0.001 0.000 0.209 223 G HA3 0.180 4.141 3.960 0.001 0.000 0.209 223 G C 1.280 176.028 174.900 -0.253 0.000 1.165 223 G CA 0.313 45.306 45.100 -0.179 0.000 0.776 223 G HN 0.429 nan 8.290 nan 0.000 0.541 224 L N 0.539 121.535 121.223 -0.377 0.000 2.083 224 L HA -0.014 4.327 4.340 0.001 0.000 0.209 224 L C 1.499 178.245 176.870 -0.207 0.000 1.083 224 L CA 0.359 54.976 54.840 -0.371 0.000 0.752 224 L CB -0.553 41.219 42.059 -0.478 0.000 0.899 224 L HN 0.109 nan 8.230 nan 0.000 0.433 225 V N 0.000 119.816 119.914 -0.164 0.000 2.409 225 V HA 0.000 4.121 4.120 0.001 0.000 0.244 225 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 225 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556