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 2qz8_1_D DATA FIRST_RESID 5 DATA SEQUENCE LDDIDRILVR ELAADGRVTL SELATRAGLS VSAVQSRVRR LESRGVVQGY DATA SEQUENCE SARINPEAVG HLLSAFVAIT PLDPSQPDDA PARLEHIEEV ESCYSVAGEE DATA SEQUENCE SYVMLVRVAS ARALEDLLQR IRTTANVRTR STIILNTFYS DRQHIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.867 176.870 -0.006 0.000 1.165 5 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 5 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 6 D N 0.525 120.923 120.400 -0.003 0.000 2.384 6 D HA 0.113 4.753 4.640 0.000 0.000 0.244 6 D C 0.474 176.773 176.300 -0.002 0.000 1.251 6 D CA -0.145 53.854 54.000 -0.002 0.000 0.961 6 D CB 0.830 41.630 40.800 0.000 0.000 1.116 6 D HN 0.484 nan 8.370 nan 0.000 0.484 7 D N -0.299 120.100 120.400 -0.001 0.000 2.149 7 D HA -0.116 4.524 4.640 0.000 0.000 0.198 7 D C 1.901 178.202 176.300 0.001 0.000 0.990 7 D CA 0.989 54.989 54.000 -0.000 0.000 0.839 7 D CB -0.126 40.675 40.800 0.001 0.000 0.948 7 D HN 0.462 nan 8.370 nan 0.000 0.460 8 I N 0.798 121.370 120.570 0.003 0.000 2.163 8 I HA -0.233 3.937 4.170 0.000 0.000 0.240 8 I C 1.858 177.979 176.117 0.006 0.000 1.081 8 I CA 1.031 62.334 61.300 0.005 0.000 1.353 8 I CB -0.184 37.819 38.000 0.006 0.000 1.054 8 I HN -0.117 nan 8.210 nan 0.000 0.407 9 D N 0.874 121.277 120.400 0.005 0.000 2.133 9 D HA -0.181 4.459 4.640 0.000 0.000 0.195 9 D C 2.323 178.624 176.300 0.002 0.000 0.997 9 D CA 1.202 55.205 54.000 0.005 0.000 0.840 9 D CB -0.280 40.522 40.800 0.003 0.000 0.947 9 D HN 0.284 nan 8.370 nan 0.000 0.452 10 R N 0.185 120.683 120.500 -0.002 0.000 2.083 10 R HA -0.093 4.247 4.340 0.000 0.000 0.237 10 R C 2.621 178.920 176.300 -0.001 0.000 1.137 10 R CA 0.825 56.921 56.100 -0.006 0.000 0.951 10 R CB -0.570 29.724 30.300 -0.009 0.000 0.851 10 R HN 0.298 nan 8.270 nan 0.000 0.434 11 I N 1.208 121.780 120.570 0.003 0.000 2.163 11 I HA -0.314 3.856 4.170 0.000 0.000 0.243 11 I C 2.439 178.562 176.117 0.012 0.000 1.085 11 I CA 1.437 62.741 61.300 0.007 0.000 1.347 11 I CB -0.406 37.599 38.000 0.008 0.000 1.044 11 I HN 0.117 nan 8.210 nan 0.000 0.408 12 L N -0.141 121.090 121.223 0.014 0.000 2.017 12 L HA -0.193 4.147 4.340 0.000 0.000 0.208 12 L C 2.629 179.512 176.870 0.021 0.000 1.073 12 L CA 1.062 55.915 54.840 0.021 0.000 0.745 12 L CB -0.682 41.392 42.059 0.024 0.000 0.894 12 L HN 0.096 nan 8.230 nan 0.000 0.432 13 V N -0.194 119.726 119.914 0.010 0.000 2.343 13 V HA -0.283 3.837 4.120 0.000 0.000 0.247 13 V C 2.692 178.788 176.094 0.002 0.000 1.051 13 V CA 1.778 64.079 62.300 0.001 0.000 1.036 13 V CB -0.565 31.251 31.823 -0.011 0.000 0.654 13 V HN 0.389 nan 8.190 nan 0.000 0.451 14 R N 0.324 120.826 120.500 0.003 0.000 2.097 14 R HA -0.175 4.165 4.340 0.000 0.000 0.236 14 R C 2.347 178.657 176.300 0.017 0.000 1.135 14 R CA 1.881 57.985 56.100 0.007 0.000 0.934 14 R CB -0.417 29.887 30.300 0.008 0.000 0.846 14 R HN 0.483 nan 8.270 nan 0.000 0.431 15 E N 0.296 120.509 120.200 0.021 0.000 2.058 15 E HA -0.202 4.148 4.350 0.000 0.000 0.194 15 E C 2.121 178.745 176.600 0.041 0.000 0.997 15 E CA 1.450 57.868 56.400 0.029 0.000 0.801 15 E CB -0.257 29.461 29.700 0.030 0.000 0.746 15 E HN 0.397 nan 8.360 nan 0.000 0.450 16 L N 0.415 121.666 121.223 0.047 0.000 2.093 16 L HA -0.125 4.216 4.340 0.000 0.000 0.208 16 L C 2.517 179.410 176.870 0.039 0.000 1.085 16 L CA 1.105 55.987 54.840 0.069 0.000 0.755 16 L CB -0.432 41.672 42.059 0.076 0.000 0.904 16 L HN 0.049 nan 8.230 nan 0.000 0.435 17 A N -0.211 122.618 122.820 0.014 0.000 2.015 17 A HA -0.054 4.266 4.320 0.000 0.000 0.219 17 A C 2.476 180.074 177.584 0.023 0.000 1.163 17 A CA 1.447 53.488 52.037 0.007 0.000 0.646 17 A CB -0.513 18.488 19.000 0.001 0.000 0.806 17 A HN 0.382 nan 8.150 nan 0.000 0.448 18 A N -1.495 121.342 122.820 0.029 0.000 1.968 18 A HA 0.165 4.485 4.320 0.000 0.000 0.217 18 A C 0.699 178.305 177.584 0.037 0.000 1.169 18 A CA 1.417 53.473 52.037 0.031 0.000 0.638 18 A CB 0.060 19.077 19.000 0.028 0.000 0.812 18 A HN 0.398 nan 8.150 nan 0.000 0.446 19 D N -3.042 117.386 120.400 0.047 0.000 2.484 19 D HA 0.313 4.953 4.640 0.000 0.000 0.206 19 D C 0.656 177.008 176.300 0.088 0.000 1.322 19 D CA 0.349 54.384 54.000 0.057 0.000 0.913 19 D CB 0.623 41.450 40.800 0.045 0.000 1.559 19 D HN -0.008 nan 8.370 nan 0.000 0.565 20 G N 2.301 111.175 108.800 0.123 0.000 2.598 20 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 20 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 20 G C 1.163 176.178 174.900 0.191 0.000 1.131 20 G CA 0.260 45.506 45.100 0.242 0.000 0.785 20 G HN 0.424 nan 8.290 nan 0.000 0.539 21 R N -0.462 120.095 120.500 0.095 0.000 2.297 21 R HA 0.183 4.524 4.340 0.000 0.000 0.197 21 R C 0.828 177.142 176.300 0.024 0.000 0.943 21 R CA -0.310 55.812 56.100 0.037 0.000 1.038 21 R CB 0.189 30.506 30.300 0.027 0.000 0.957 21 R HN 0.224 nan 8.270 nan 0.000 0.484 22 V N 3.139 123.080 119.914 0.044 0.000 2.644 22 V HA -0.078 4.042 4.120 0.000 0.000 0.305 22 V C 0.599 176.703 176.094 0.018 0.000 1.053 22 V CA 0.361 62.680 62.300 0.032 0.000 1.186 22 V CB 0.686 32.534 31.823 0.042 0.000 0.895 22 V HN 0.422 nan 8.190 nan 0.000 0.490 23 T N 4.826 119.385 114.554 0.007 0.000 2.849 23 T HA 0.309 4.660 4.350 0.000 0.000 0.284 23 T C 1.233 175.934 174.700 0.002 0.000 1.004 23 T CA -0.235 61.862 62.100 -0.004 0.000 1.021 23 T CB 0.945 69.809 68.868 -0.006 0.000 1.013 23 T HN 0.541 nan 8.240 nan 0.000 0.527 24 L N 1.006 122.226 121.223 -0.005 0.000 2.079 24 L HA -0.129 4.211 4.340 0.000 0.000 0.210 24 L C 3.137 180.009 176.870 0.003 0.000 1.081 24 L CA 1.459 56.299 54.840 0.000 0.000 0.752 24 L CB -0.806 41.250 42.059 -0.005 0.000 0.896 24 L HN 0.754 nan 8.230 nan 0.000 0.433 25 S N -0.539 115.162 115.700 0.001 0.000 2.355 25 S HA -0.172 4.298 4.470 0.000 0.000 0.222 25 S C 1.831 176.434 174.600 0.005 0.000 1.031 25 S CA 1.159 59.361 58.200 0.002 0.000 0.993 25 S CB -0.189 63.011 63.200 0.000 0.000 0.859 25 S HN 0.436 nan 8.310 nan 0.000 0.453 26 E N 1.135 121.339 120.200 0.006 0.000 2.070 26 E HA -0.157 4.193 4.350 0.000 0.000 0.197 26 E C 2.058 178.665 176.600 0.012 0.000 1.004 26 E CA 1.168 57.573 56.400 0.009 0.000 0.805 26 E CB -0.371 29.335 29.700 0.011 0.000 0.744 26 E HN 0.390 nan 8.360 nan 0.000 0.451 27 L N 0.477 121.709 121.223 0.014 0.000 2.017 27 L HA -0.214 4.126 4.340 0.000 0.000 0.208 27 L C 2.634 179.512 176.870 0.014 0.000 1.073 27 L CA 1.040 55.890 54.840 0.017 0.000 0.745 27 L CB -0.575 41.498 42.059 0.023 0.000 0.894 27 L HN 0.169 nan 8.230 nan 0.000 0.432 28 A N -0.285 122.542 122.820 0.011 0.000 1.892 28 A HA -0.252 4.069 4.320 0.000 0.000 0.218 28 A C 2.368 179.956 177.584 0.008 0.000 1.188 28 A CA 2.610 54.652 52.037 0.009 0.000 0.631 28 A CB -1.084 17.919 19.000 0.006 0.000 0.822 28 A HN 0.409 nan 8.150 nan 0.000 0.447 29 T N -0.622 113.937 114.554 0.007 0.000 2.684 29 T HA -0.150 4.200 4.350 0.000 0.000 0.267 29 T C 2.088 176.793 174.700 0.007 0.000 1.036 29 T CA 1.892 63.996 62.100 0.007 0.000 1.148 29 T CB -0.212 68.659 68.868 0.006 0.000 0.863 29 T HN 0.495 nan 8.240 nan 0.000 0.436 30 R N 0.722 121.228 120.500 0.009 0.000 2.148 30 R HA 0.230 4.570 4.340 0.000 0.000 0.223 30 R C 2.248 178.554 176.300 0.009 0.000 1.088 30 R CA 0.957 57.063 56.100 0.010 0.000 0.985 30 R CB -0.130 30.177 30.300 0.012 0.000 0.880 30 R HN 0.340 nan 8.270 nan 0.000 0.451 31 A N -0.729 122.097 122.820 0.010 0.000 2.267 31 A HA 0.339 4.659 4.320 0.000 0.000 0.213 31 A C 1.205 178.794 177.584 0.007 0.000 1.192 31 A CA 0.454 52.497 52.037 0.009 0.000 0.851 31 A CB 0.086 19.093 19.000 0.011 0.000 0.881 31 A HN 0.325 nan 8.150 nan 0.000 0.494 32 G N -0.685 108.119 108.800 0.007 0.000 2.160 32 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 32 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 32 G C -0.040 174.864 174.900 0.006 0.000 1.022 32 G CA 0.541 45.645 45.100 0.006 0.000 0.741 32 G HN 0.441 nan 8.290 nan 0.000 0.508 33 L N 0.324 121.550 121.223 0.006 0.000 2.304 33 L HA 0.726 5.067 4.340 0.000 0.000 0.268 33 L C 1.311 178.185 176.870 0.005 0.000 1.010 33 L CA -0.562 54.282 54.840 0.006 0.000 0.813 33 L CB 1.739 43.802 42.059 0.008 0.000 1.315 33 L HN 0.370 nan 8.230 nan 0.000 0.445 34 S N -0.544 115.159 115.700 0.005 0.000 2.624 34 S HA 0.161 4.631 4.470 0.000 0.000 0.263 34 S C 1.112 175.714 174.600 0.004 0.000 1.287 34 S CA -0.363 57.840 58.200 0.004 0.000 0.990 34 S CB 1.383 64.585 63.200 0.003 0.000 0.950 34 S HN 0.498 nan 8.310 nan 0.000 0.561 35 V N -1.087 118.829 119.914 0.003 0.000 2.407 35 V HA -0.090 4.030 4.120 0.000 0.000 0.248 35 V C 2.459 178.555 176.094 0.003 0.000 1.055 35 V CA 2.076 64.378 62.300 0.003 0.000 1.049 35 V CB -1.649 30.174 31.823 0.001 0.000 0.662 35 V HN 0.919 nan 8.190 nan 0.000 0.455 36 S N 0.703 116.405 115.700 0.003 0.000 2.402 36 S HA -0.004 4.466 4.470 0.000 0.000 0.229 36 S C 2.097 176.700 174.600 0.005 0.000 1.021 36 S CA 1.457 59.659 58.200 0.003 0.000 0.974 36 S CB -0.497 62.705 63.200 0.002 0.000 0.800 36 S HN 0.949 nan 8.310 nan 0.000 0.484 37 A N 0.559 123.383 122.820 0.006 0.000 1.968 37 A HA 0.078 4.398 4.320 0.000 0.000 0.217 37 A C 2.255 179.844 177.584 0.010 0.000 1.169 37 A CA 1.393 53.434 52.037 0.007 0.000 0.638 37 A CB -0.734 18.270 19.000 0.006 0.000 0.812 37 A HN 0.435 nan 8.150 nan 0.000 0.446 38 V N 0.689 120.609 119.914 0.010 0.000 2.358 38 V HA -0.275 3.845 4.120 0.000 0.000 0.246 38 V C 2.828 178.931 176.094 0.016 0.000 1.047 38 V CA 2.297 64.606 62.300 0.014 0.000 1.035 38 V CB -0.770 31.061 31.823 0.013 0.000 0.658 38 V HN 0.863 nan 8.190 nan 0.000 0.452 39 Q N 0.735 120.541 119.800 0.011 0.000 2.170 39 Q HA -0.178 4.163 4.340 0.000 0.000 0.203 39 Q C 2.181 178.190 176.000 0.015 0.000 0.976 39 Q CA 2.562 58.372 55.803 0.011 0.000 0.858 39 Q CB -0.854 27.886 28.738 0.004 0.000 0.907 39 Q HN 0.529 nan 8.270 nan 0.000 0.433 40 S N -0.227 115.481 115.700 0.013 0.000 2.355 40 S HA -0.115 4.355 4.470 0.000 0.000 0.222 40 S C 2.012 176.623 174.600 0.018 0.000 1.031 40 S CA 1.069 59.277 58.200 0.014 0.000 0.993 40 S CB -0.179 63.027 63.200 0.010 0.000 0.859 40 S HN 0.539 nan 8.310 nan 0.000 0.453 41 R N 0.065 120.575 120.500 0.018 0.000 2.081 41 R HA -0.022 4.319 4.340 0.000 0.000 0.235 41 R C 2.305 178.622 176.300 0.029 0.000 1.131 41 R CA 1.557 57.669 56.100 0.020 0.000 0.960 41 R CB -0.610 29.701 30.300 0.017 0.000 0.856 41 R HN 0.339 nan 8.270 nan 0.000 0.436 42 V N 0.956 120.892 119.914 0.037 0.000 2.343 42 V HA -0.257 3.863 4.120 0.000 0.000 0.247 42 V C 2.349 178.480 176.094 0.063 0.000 1.051 42 V CA 1.968 64.303 62.300 0.058 0.000 1.036 42 V CB -0.489 31.376 31.823 0.070 0.000 0.654 42 V HN 0.247 nan 8.190 nan 0.000 0.451 43 R N 0.765 121.293 120.500 0.047 0.000 2.105 43 R HA -0.160 4.180 4.340 0.000 0.000 0.239 43 R C 2.329 178.652 176.300 0.038 0.000 1.135 43 R CA 1.809 57.935 56.100 0.044 0.000 0.967 43 R CB -0.604 29.714 30.300 0.029 0.000 0.861 43 R HN 0.430 nan 8.270 nan 0.000 0.442 44 R N -0.082 120.436 120.500 0.030 0.000 2.119 44 R HA 0.017 4.357 4.340 0.000 0.000 0.222 44 R C 2.098 178.411 176.300 0.022 0.000 1.088 44 R CA 1.179 57.292 56.100 0.023 0.000 0.984 44 R CB -0.173 30.137 30.300 0.017 0.000 0.884 44 R HN 0.313 nan 8.270 nan 0.000 0.447 45 L N 0.526 121.765 121.223 0.027 0.000 2.083 45 L HA -0.160 4.180 4.340 0.000 0.000 0.209 45 L C 2.090 178.972 176.870 0.020 0.000 1.083 45 L CA 1.532 56.384 54.840 0.021 0.000 0.752 45 L CB -0.272 41.801 42.059 0.024 0.000 0.899 45 L HN 0.268 nan 8.230 nan 0.000 0.433 46 E N -0.308 119.916 120.200 0.040 0.000 2.072 46 E HA -0.154 4.197 4.350 0.000 0.000 0.190 46 E C 2.283 178.902 176.600 0.031 0.000 0.982 46 E CA 1.439 57.866 56.400 0.045 0.000 0.803 46 E CB -0.040 29.716 29.700 0.094 0.000 0.755 46 E HN 0.493 nan 8.360 nan 0.000 0.453 47 S N 0.905 116.623 115.700 0.029 0.000 2.428 47 S HA -0.037 4.433 4.470 0.000 0.000 0.230 47 S C 1.806 176.414 174.600 0.015 0.000 1.014 47 S CA 0.364 58.577 58.200 0.022 0.000 0.957 47 S CB -0.122 63.091 63.200 0.021 0.000 0.784 47 S HN 0.107 nan 8.310 nan 0.000 0.499 48 R N 1.018 121.526 120.500 0.012 0.000 2.323 48 R HA 0.228 4.568 4.340 0.000 0.000 0.198 48 R C 1.526 177.828 176.300 0.004 0.000 0.988 48 R CA 0.410 56.515 56.100 0.008 0.000 1.041 48 R CB -0.474 29.829 30.300 0.006 0.000 0.926 48 R HN 0.601 nan 8.270 nan 0.000 0.476 49 G N 0.326 109.128 108.800 0.003 0.000 2.143 49 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 49 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 49 G C 0.782 175.675 174.900 -0.012 0.000 0.991 49 G CA 0.352 45.450 45.100 -0.003 0.000 0.689 49 G HN 0.210 nan 8.290 nan 0.000 0.522 50 V N -0.397 119.509 119.914 -0.012 0.000 2.323 50 V HA -0.027 4.094 4.120 0.000 0.000 0.244 50 V C 1.882 177.950 176.094 -0.043 0.000 1.041 50 V CA 1.787 64.075 62.300 -0.021 0.000 1.025 50 V CB -0.107 31.707 31.823 -0.014 0.000 0.656 50 V HN 0.323 nan 8.190 nan 0.000 0.451 51 V N 0.956 120.837 119.914 -0.055 0.000 2.432 51 V HA 0.144 4.264 4.120 0.000 0.000 0.271 51 V C 0.843 176.862 176.094 -0.125 0.000 1.046 51 V CA 0.112 62.337 62.300 -0.126 0.000 0.945 51 V CB 1.034 32.766 31.823 -0.151 0.000 0.992 51 V HN 0.464 nan 8.190 nan 0.000 0.471 52 Q N 3.150 122.864 119.800 -0.144 0.000 2.376 52 Q HA 0.386 4.726 4.340 0.000 0.000 0.206 52 Q C 0.929 176.870 176.000 -0.099 0.000 0.921 52 Q CA 0.681 56.430 55.803 -0.090 0.000 0.911 52 Q CB 0.998 29.702 28.738 -0.056 0.000 1.032 52 Q HN 0.970 nan 8.270 nan 0.000 0.510 53 G N -1.202 107.469 108.800 -0.214 0.000 2.322 53 G HA2 0.250 4.210 3.960 0.000 0.000 0.295 53 G HA3 0.250 4.210 3.960 0.000 0.000 0.295 53 G C -1.588 173.113 174.900 -0.331 0.000 1.369 53 G CA -0.734 44.278 45.100 -0.146 0.000 0.821 53 G HN 0.109 nan 8.290 nan 0.000 0.536 54 Y N 0.654 120.963 120.300 0.014 0.000 2.738 54 Y HA 0.341 4.891 4.550 0.000 0.000 0.249 54 Y C 1.543 177.452 175.900 0.015 0.000 1.157 54 Y CA -0.084 58.025 58.100 0.015 0.000 1.189 54 Y CB 0.798 39.265 38.460 0.012 0.000 1.262 54 Y HN 0.604 nan 8.280 nan 0.000 0.554 55 S N 1.159 116.933 115.700 0.123 0.000 2.546 55 S HA 0.382 4.852 4.470 0.000 0.000 0.290 55 S C 0.608 175.252 174.600 0.073 0.000 1.290 55 S CA -0.438 57.813 58.200 0.085 0.000 1.069 55 S CB 1.026 64.259 63.200 0.055 0.000 0.846 55 S HN 0.357 nan 8.310 nan 0.000 0.495 56 A N 3.800 126.659 122.820 0.065 0.000 2.462 56 A HA 0.385 4.705 4.320 0.000 0.000 0.243 56 A C 0.600 178.210 177.584 0.044 0.000 1.076 56 A CA -0.534 51.535 52.037 0.053 0.000 0.773 56 A CB 0.097 19.123 19.000 0.043 0.000 1.010 56 A HN 0.747 nan 8.150 nan 0.000 0.493 57 R N 1.564 122.089 120.500 0.042 0.000 2.296 57 R HA 0.249 4.589 4.340 0.000 0.000 0.323 57 R C -0.314 176.007 176.300 0.034 0.000 1.067 57 R CA -0.347 55.777 56.100 0.039 0.000 0.946 57 R CB -0.141 30.185 30.300 0.042 0.000 0.991 57 R HN 0.537 nan 8.270 nan 0.000 0.448 58 I N 2.679 123.269 120.570 0.033 0.000 2.377 58 I HA 0.140 4.310 4.170 0.000 0.000 0.293 58 I C 0.753 176.886 176.117 0.028 0.000 0.987 58 I CA -1.149 60.167 61.300 0.026 0.000 1.185 58 I CB 1.176 39.191 38.000 0.024 0.000 1.341 58 I HN 0.354 nan 8.210 nan 0.000 0.455 59 N N 8.519 127.229 118.700 0.017 0.000 2.417 59 N HA 0.031 4.771 4.740 0.000 0.000 0.272 59 N C -1.761 173.758 175.510 0.015 0.000 1.304 59 N CA -1.063 51.994 53.050 0.012 0.000 0.906 59 N CB 1.042 39.529 38.487 -0.001 0.000 1.135 59 N HN 0.293 nan 8.380 nan 0.000 0.483 60 P HA -0.127 nan 4.420 nan 0.000 0.215 60 P C 0.707 178.025 177.300 0.030 0.000 1.153 60 P CA 1.334 64.493 63.100 0.100 0.000 0.853 60 P CB 0.306 32.074 31.700 0.114 0.000 0.788 61 E N -0.345 119.859 120.200 0.008 0.000 2.110 61 E HA -0.149 4.201 4.350 0.000 0.000 0.193 61 E C 2.069 178.637 176.600 -0.053 0.000 0.988 61 E CA 1.177 57.566 56.400 -0.019 0.000 0.804 61 E CB -0.566 29.122 29.700 -0.021 0.000 0.745 61 E HN 0.177 nan 8.360 nan 0.000 0.458 62 A N 1.311 124.102 122.820 -0.048 0.000 2.019 62 A HA -0.124 4.197 4.320 0.000 0.000 0.219 62 A C 2.305 179.836 177.584 -0.089 0.000 1.164 62 A CA 1.408 53.412 52.037 -0.055 0.000 0.644 62 A CB -0.407 18.572 19.000 -0.036 0.000 0.805 62 A HN 0.218 nan 8.150 nan 0.000 0.449 63 V N -4.363 115.463 119.914 -0.145 0.000 3.514 63 V HA 0.582 4.702 4.120 0.000 0.000 0.301 63 V C 1.227 177.116 176.094 -0.342 0.000 1.346 63 V CA 0.562 62.728 62.300 -0.223 0.000 1.156 63 V CB -0.771 30.909 31.823 -0.240 0.000 1.029 63 V HN 1.292 nan 8.190 nan 0.000 0.428 64 G N 0.423 109.068 108.800 -0.258 0.000 2.195 64 G HA2 -0.210 3.750 3.960 0.000 0.000 0.224 64 G HA3 -0.210 3.750 3.960 0.000 0.000 0.224 64 G C 0.006 174.822 174.900 -0.139 0.000 0.990 64 G CA 0.112 45.094 45.100 -0.196 0.000 0.639 64 G HN 0.659 nan 8.290 nan 0.000 0.514 65 H N 1.348 120.401 119.070 -0.027 0.000 3.216 65 H HA 0.397 4.953 4.556 0.000 0.000 0.263 65 H C 1.776 177.081 175.328 -0.039 0.000 1.601 65 H CA -0.146 55.882 56.048 -0.034 0.000 1.509 65 H CB -0.213 29.526 29.762 -0.039 0.000 1.759 65 H HN 0.329 nan 8.280 nan 0.000 0.533 66 L N 1.545 122.806 121.223 0.064 0.000 2.492 66 L HA 0.032 4.372 4.340 0.000 0.000 0.223 66 L C 0.310 177.183 176.870 0.006 0.000 1.132 66 L CA 0.353 55.204 54.840 0.018 0.000 0.850 66 L CB 0.220 42.281 42.059 0.002 0.000 0.966 66 L HN 0.193 nan 8.230 nan 0.000 0.454 67 L N -0.673 120.556 121.223 0.011 0.000 2.409 67 L HA 0.503 4.843 4.340 0.000 0.000 0.272 67 L C -0.681 176.162 176.870 -0.045 0.000 0.980 67 L CA 0.045 54.874 54.840 -0.018 0.000 0.826 67 L CB 2.003 44.053 42.059 -0.015 0.000 1.268 67 L HN -0.203 nan 8.230 nan 0.000 0.407 68 S N 3.011 118.666 115.700 -0.075 0.000 2.566 68 S HA 1.016 5.486 4.470 0.000 0.000 0.298 68 S C -0.940 173.570 174.600 -0.150 0.000 1.083 68 S CA -0.331 57.790 58.200 -0.131 0.000 0.978 68 S CB 1.899 65.000 63.200 -0.164 0.000 1.073 68 S HN 0.958 nan 8.310 nan 0.000 0.491 69 A N 1.347 124.051 122.820 -0.193 0.000 2.574 69 A HA 0.752 5.072 4.320 0.000 0.000 0.297 69 A C -1.642 175.820 177.584 -0.204 0.000 1.062 69 A CA -0.695 51.252 52.037 -0.151 0.000 0.686 69 A CB 0.607 19.579 19.000 -0.048 0.000 1.285 69 A HN 0.555 nan 8.150 nan 0.000 0.403 70 F N 1.131 121.091 119.950 0.018 0.000 2.438 70 F HA 0.464 4.991 4.527 0.000 0.000 0.356 70 F C 0.391 176.209 175.800 0.029 0.000 1.099 70 F CA -0.003 58.016 58.000 0.033 0.000 1.185 70 F CB 1.576 40.598 39.000 0.036 0.000 1.115 70 F HN 0.232 nan 8.300 nan 0.000 0.526 71 V N 3.809 123.858 119.914 0.225 0.000 2.378 71 V HA 0.656 4.776 4.120 0.000 0.000 0.288 71 V C -0.035 176.148 176.094 0.148 0.000 1.016 71 V CA -1.044 61.339 62.300 0.138 0.000 0.840 71 V CB 1.164 33.031 31.823 0.074 0.000 0.994 71 V HN 0.869 nan 8.190 nan 0.000 0.431 72 A N 6.916 129.808 122.820 0.120 0.000 2.274 72 A HA 0.900 5.220 4.320 0.000 0.000 0.309 72 A C -0.373 177.271 177.584 0.100 0.000 1.226 72 A CA -0.419 51.682 52.037 0.108 0.000 0.853 72 A CB 0.406 19.448 19.000 0.070 0.000 1.146 72 A HN 1.002 nan 8.150 nan 0.000 0.518 73 I N -0.779 119.872 120.570 0.134 0.000 2.740 73 I HA 0.850 5.020 4.170 0.000 0.000 0.303 73 I C -0.587 175.614 176.117 0.141 0.000 1.044 73 I CA -0.522 60.859 61.300 0.135 0.000 1.064 73 I CB 2.692 40.780 38.000 0.148 0.000 1.249 73 I HN 0.338 nan 8.210 nan 0.000 0.433 74 T N 4.009 118.625 114.554 0.103 0.000 2.928 74 T HA 0.443 4.793 4.350 0.000 0.000 0.296 74 T C -2.752 171.997 174.700 0.081 0.000 1.000 74 T CA -1.140 61.003 62.100 0.071 0.000 0.989 74 T CB 1.705 70.593 68.868 0.033 0.000 1.005 74 T HN 0.430 nan 8.240 nan 0.000 0.442 75 P HA 0.115 nan 4.420 nan 0.000 0.262 75 P C 0.848 178.178 177.300 0.050 0.000 1.182 75 P CA -0.004 63.146 63.100 0.083 0.000 0.761 75 P CB 0.485 32.235 31.700 0.083 0.000 0.795 76 L N 1.188 122.437 121.223 0.043 0.000 2.201 76 L HA -0.091 4.249 4.340 0.000 0.000 0.212 76 L C 0.984 177.869 176.870 0.025 0.000 1.105 76 L CA 1.417 56.275 54.840 0.030 0.000 0.775 76 L CB -0.321 41.753 42.059 0.026 0.000 0.913 76 L HN 0.393 nan 8.230 nan 0.000 0.440 77 D N -0.713 119.704 120.400 0.028 0.000 2.432 77 D HA 0.196 4.836 4.640 0.000 0.000 0.265 77 D C -1.845 174.471 176.300 0.025 0.000 1.160 77 D CA -2.073 51.941 54.000 0.023 0.000 0.911 77 D CB 1.261 42.073 40.800 0.020 0.000 1.052 77 D HN -0.156 nan 8.370 nan 0.000 0.508 78 P HA -0.086 nan 4.420 nan 0.000 0.225 78 P C 1.249 178.557 177.300 0.014 0.000 1.148 78 P CA 0.673 63.783 63.100 0.017 0.000 0.779 78 P CB 0.201 31.904 31.700 0.005 0.000 0.780 79 S N -2.630 113.077 115.700 0.013 0.000 2.481 79 S HA -0.025 4.445 4.470 0.000 0.000 0.231 79 S C 1.039 175.648 174.600 0.014 0.000 0.996 79 S CA 0.409 58.615 58.200 0.011 0.000 0.942 79 S CB -0.528 62.677 63.200 0.009 0.000 0.768 79 S HN 0.039 nan 8.310 nan 0.000 0.520 80 Q N 1.614 121.426 119.800 0.020 0.000 2.301 80 Q HA 0.514 4.854 4.340 0.000 0.000 0.267 80 Q C -2.944 173.075 176.000 0.032 0.000 1.035 80 Q CA -2.568 53.249 55.803 0.023 0.000 0.856 80 Q CB 0.841 29.591 28.738 0.021 0.000 1.337 80 Q HN 0.103 nan 8.270 nan 0.000 0.450 81 P HA -0.059 nan 4.420 nan 0.000 0.257 81 P C 0.309 177.642 177.300 0.055 0.000 1.189 81 P CA 0.409 63.536 63.100 0.045 0.000 0.780 81 P CB 0.348 32.070 31.700 0.036 0.000 0.772 82 D N 2.102 122.552 120.400 0.083 0.000 2.194 82 D HA -0.171 4.469 4.640 0.000 0.000 0.204 82 D C 0.404 176.739 176.300 0.059 0.000 0.964 82 D CA 0.398 54.449 54.000 0.086 0.000 0.846 82 D CB -0.421 40.466 40.800 0.145 0.000 0.962 82 D HN 0.279 nan 8.370 nan 0.000 0.490 83 D N -0.015 120.422 120.400 0.062 0.000 2.811 83 D HA -0.227 4.414 4.640 0.000 0.000 0.231 83 D C 1.230 177.498 176.300 -0.053 0.000 1.157 83 D CA 0.760 54.767 54.000 0.012 0.000 0.716 83 D CB -1.042 39.764 40.800 0.009 0.000 1.077 83 D HN 0.357 nan 8.370 nan 0.000 0.428 84 A N -0.602 122.153 122.820 -0.109 0.000 1.908 84 A HA -0.063 4.257 4.320 0.000 0.000 0.218 84 A C -0.165 177.240 177.584 -0.298 0.000 1.181 84 A CA 1.586 53.493 52.037 -0.216 0.000 0.627 84 A CB -0.903 17.933 19.000 -0.273 0.000 0.818 84 A HN 0.425 nan 8.150 nan 0.000 0.445 85 P HA -0.055 nan 4.420 nan 0.000 0.217 85 P C 1.695 178.902 177.300 -0.154 0.000 1.151 85 P CA 1.784 64.699 63.100 -0.309 0.000 0.828 85 P CB -0.097 31.424 31.700 -0.299 0.000 0.788 86 A N 0.122 122.880 122.820 -0.102 0.000 1.898 86 A HA -0.177 4.143 4.320 0.000 0.000 0.216 86 A C 2.206 179.786 177.584 -0.006 0.000 1.181 86 A CA 1.327 53.338 52.037 -0.042 0.000 0.620 86 A CB -1.066 17.919 19.000 -0.025 0.000 0.819 86 A HN 0.062 nan 8.150 nan 0.000 0.442 87 R N -0.743 119.747 120.500 -0.016 0.000 2.189 87 R HA 0.059 4.399 4.340 0.000 0.000 0.223 87 R C 1.193 177.553 176.300 0.099 0.000 1.092 87 R CA 1.063 57.186 56.100 0.039 0.000 0.989 87 R CB -0.260 30.048 30.300 0.014 0.000 0.876 87 R HN 0.491 nan 8.270 nan 0.000 0.457 88 L N 0.299 121.511 121.223 -0.018 0.000 2.693 88 L HA 0.074 4.414 4.340 0.000 0.000 0.235 88 L C 1.609 178.364 176.870 -0.192 0.000 1.127 88 L CA 0.040 54.801 54.840 -0.131 0.000 0.914 88 L CB 0.137 42.104 42.059 -0.154 0.000 1.193 88 L HN 0.209 nan 8.230 nan 0.000 0.502 89 E N 0.085 120.248 120.200 -0.062 0.000 2.478 89 E HA -0.200 4.150 4.350 0.000 0.000 0.198 89 E C 1.606 178.180 176.600 -0.043 0.000 1.046 89 E CA 0.716 57.074 56.400 -0.070 0.000 0.870 89 E CB -0.256 29.419 29.700 -0.043 0.000 0.818 89 E HN 0.622 nan 8.360 nan 0.000 0.527 90 H N 0.931 119.974 119.070 -0.044 0.000 2.551 90 H HA 0.163 4.719 4.556 0.000 0.000 0.266 90 H C 0.572 175.880 175.328 -0.033 0.000 0.977 90 H CA -0.097 55.931 56.048 -0.033 0.000 1.163 90 H CB -0.268 29.478 29.762 -0.027 0.000 1.381 90 H HN 0.157 nan 8.280 nan 0.000 0.581 91 I N 2.932 123.199 120.570 -0.505 0.000 2.363 91 I HA -0.028 4.143 4.170 0.000 0.000 0.292 91 I C 0.899 176.911 176.117 -0.175 0.000 1.075 91 I CA 0.057 61.144 61.300 -0.355 0.000 1.333 91 I CB 1.003 38.776 38.000 -0.379 0.000 1.415 91 I HN 0.189 nan 8.210 nan 0.000 0.502 92 E N 3.918 124.054 120.200 -0.106 0.000 2.268 92 E HA -0.194 4.156 4.350 0.000 0.000 0.195 92 E C 1.087 177.627 176.600 -0.100 0.000 0.995 92 E CA 1.021 57.378 56.400 -0.072 0.000 0.836 92 E CB 0.176 29.859 29.700 -0.029 0.000 0.763 92 E HN 0.631 nan 8.360 nan 0.000 0.491 93 E N 0.328 120.455 120.200 -0.122 0.000 2.427 93 E HA -0.033 4.317 4.350 0.000 0.000 0.196 93 E C 0.001 176.504 176.600 -0.161 0.000 1.028 93 E CA 0.182 56.484 56.400 -0.164 0.000 0.864 93 E CB 0.375 29.992 29.700 -0.139 0.000 0.813 93 E HN -0.059 nan 8.360 nan 0.000 0.514 94 V N 2.075 121.906 119.914 -0.138 0.000 2.372 94 V HA 0.017 4.138 4.120 0.000 0.000 0.261 94 V C 1.298 177.323 176.094 -0.115 0.000 1.055 94 V CA 0.136 62.361 62.300 -0.125 0.000 0.930 94 V CB 1.047 32.792 31.823 -0.130 0.000 1.031 94 V HN 0.184 nan 8.190 nan 0.000 0.479 95 E N 3.830 123.966 120.200 -0.107 0.000 2.158 95 E HA -0.020 4.330 4.350 0.000 0.000 0.191 95 E C 0.790 177.338 176.600 -0.087 0.000 0.982 95 E CA 0.892 57.240 56.400 -0.086 0.000 0.823 95 E CB 0.439 30.094 29.700 -0.075 0.000 0.766 95 E HN 0.816 nan 8.360 nan 0.000 0.468 96 S N -1.439 114.195 115.700 -0.111 0.000 2.565 96 S HA 0.496 4.966 4.470 0.000 0.000 0.269 96 S C -1.293 173.121 174.600 -0.310 0.000 1.153 96 S CA -0.961 57.099 58.200 -0.235 0.000 0.835 96 S CB 1.792 64.867 63.200 -0.208 0.000 1.122 96 S HN 0.164 nan 8.310 nan 0.000 0.462 97 C N 2.239 121.218 119.300 -0.535 0.000 2.642 97 C HA 0.809 5.269 4.460 0.000 0.000 0.344 97 C C -2.189 172.545 174.990 -0.426 0.000 1.110 97 C CA -0.342 58.463 59.018 -0.355 0.000 1.298 97 C CB -0.380 27.228 27.740 -0.219 0.000 1.827 97 C HN 0.872 nan 8.230 nan 0.000 0.467 98 Y N 3.549 123.925 120.300 0.127 0.000 2.477 98 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 98 Y C 0.620 176.670 175.900 0.251 0.000 0.981 98 Y CA -0.565 57.620 58.100 0.142 0.000 1.033 98 Y CB 1.917 40.429 38.460 0.087 0.000 1.245 98 Y HN 0.721 nan 8.280 nan 0.000 0.455 99 S N 1.907 117.835 115.700 0.379 0.000 2.565 99 S HA 0.765 5.235 4.470 0.000 0.000 0.274 99 S C -0.365 174.282 174.600 0.078 0.000 1.309 99 S CA -0.630 57.679 58.200 0.182 0.000 1.043 99 S CB 1.093 64.355 63.200 0.103 0.000 0.939 99 S HN 0.743 nan 8.310 nan 0.000 0.504 100 V N -1.475 118.417 119.914 -0.036 0.000 3.130 100 V HA 0.983 5.103 4.120 0.000 0.000 0.310 100 V C 0.026 176.077 176.094 -0.073 0.000 1.158 100 V CA -1.207 61.070 62.300 -0.037 0.000 1.029 100 V CB 1.030 32.834 31.823 -0.033 0.000 1.057 100 V HN 1.261 nan 8.190 nan 0.000 0.436 101 A N 0.772 123.556 122.820 -0.059 0.000 2.271 101 A HA 1.011 5.331 4.320 0.000 0.000 0.288 101 A C 0.816 178.365 177.584 -0.058 0.000 1.094 101 A CA 0.326 52.328 52.037 -0.058 0.000 0.828 101 A CB 0.433 19.405 19.000 -0.046 0.000 1.091 101 A HN 2.961 nan 8.150 nan 0.000 0.493 102 G N -0.335 108.434 108.800 -0.053 0.000 2.384 102 G HA2 -0.097 3.863 3.960 0.000 0.000 0.204 102 G HA3 -0.097 3.863 3.960 0.000 0.000 0.204 102 G C 0.493 175.365 174.900 -0.046 0.000 1.237 102 G CA 0.441 45.513 45.100 -0.047 0.000 1.060 102 G HN 0.892 nan 8.290 nan 0.000 0.514 103 E N 0.181 120.359 120.200 -0.038 0.000 2.072 103 E HA 0.111 4.461 4.350 0.000 0.000 0.190 103 E C 0.899 177.478 176.600 -0.036 0.000 0.982 103 E CA 1.502 57.883 56.400 -0.032 0.000 0.803 103 E CB 0.039 29.727 29.700 -0.021 0.000 0.755 103 E HN 0.484 nan 8.360 nan 0.000 0.453 104 E N -0.881 119.297 120.200 -0.037 0.000 2.250 104 E HA 0.200 4.550 4.350 0.000 0.000 0.265 104 E C 0.396 176.939 176.600 -0.096 0.000 1.033 104 E CA -0.117 56.260 56.400 -0.038 0.000 0.888 104 E CB 1.754 31.454 29.700 -0.001 0.000 1.151 104 E HN -0.090 nan 8.360 nan 0.000 0.412 105 S N 0.087 115.696 115.700 -0.151 0.000 2.421 105 S HA 0.078 4.548 4.470 0.000 0.000 0.224 105 S C -0.359 173.864 174.600 -0.629 0.000 1.035 105 S CA 0.721 58.666 58.200 -0.425 0.000 0.953 105 S CB 0.030 62.915 63.200 -0.525 0.000 0.810 105 S HN 0.392 nan 8.310 nan 0.000 0.497 106 Y N -0.465 119.859 120.300 0.039 0.000 2.581 106 Y HA 0.657 5.208 4.550 0.000 0.000 0.345 106 Y C -0.570 175.377 175.900 0.080 0.000 1.036 106 Y CA -1.216 56.922 58.100 0.063 0.000 1.042 106 Y CB 1.295 39.786 38.460 0.051 0.000 1.289 106 Y HN -0.274 nan 8.280 nan 0.000 0.471 107 V N 3.272 123.367 119.914 0.302 0.000 2.604 107 V HA 0.568 4.688 4.120 0.000 0.000 0.305 107 V C -0.500 175.796 176.094 0.337 0.000 1.043 107 V CA -0.820 61.641 62.300 0.268 0.000 0.888 107 V CB 1.736 33.670 31.823 0.185 0.000 0.995 107 V HN 0.723 nan 8.190 nan 0.000 0.429 108 M N 4.729 124.498 119.600 0.282 0.000 2.457 108 M HA 0.547 5.027 4.480 0.000 0.000 0.300 108 M C -1.426 175.022 176.300 0.247 0.000 1.141 108 M CA -0.813 54.608 55.300 0.201 0.000 0.901 108 M CB 2.416 35.052 32.600 0.061 0.000 1.687 108 M HN 0.461 nan 8.290 nan 0.000 0.449 109 L N 3.246 124.576 121.223 0.178 0.000 2.289 109 L HA 0.725 5.065 4.340 0.000 0.000 0.285 109 L C -1.268 175.548 176.870 -0.091 0.000 1.049 109 L CA -0.302 54.527 54.840 -0.018 0.000 0.804 109 L CB 1.322 43.363 42.059 -0.031 0.000 1.195 109 L HN 0.538 nan 8.230 nan 0.000 0.428 110 V N 5.864 125.688 119.914 -0.149 0.000 2.735 110 V HA 0.710 4.831 4.120 0.000 0.000 0.310 110 V C -0.610 175.376 176.094 -0.180 0.000 1.061 110 V CA -0.782 61.435 62.300 -0.139 0.000 0.913 110 V CB 2.243 34.011 31.823 -0.091 0.000 1.005 110 V HN 0.739 nan 8.190 nan 0.000 0.428 111 R N 3.281 123.648 120.500 -0.222 0.000 2.532 111 R HA 0.799 5.139 4.340 0.000 0.000 0.297 111 R C -1.296 174.844 176.300 -0.268 0.000 0.984 111 R CA -0.452 55.481 56.100 -0.278 0.000 0.884 111 R CB 2.103 32.111 30.300 -0.488 0.000 1.182 111 R HN 0.609 nan 8.270 nan 0.000 0.442 112 V N -2.034 117.814 119.914 -0.109 0.000 3.181 112 V HA 0.695 4.815 4.120 0.000 0.000 0.308 112 V C 0.646 176.781 176.094 0.069 0.000 1.214 112 V CA -0.651 61.637 62.300 -0.019 0.000 1.053 112 V CB 1.793 33.599 31.823 -0.029 0.000 1.069 112 V HN 0.714 nan 8.190 nan 0.000 0.441 113 A N 0.856 123.721 122.820 0.076 0.000 1.970 113 A HA 0.511 4.831 4.320 0.000 0.000 0.216 113 A C 1.142 178.742 177.584 0.027 0.000 1.170 113 A CA 1.374 53.448 52.037 0.063 0.000 0.645 113 A CB -0.558 18.470 19.000 0.045 0.000 0.816 113 A HN 2.016 nan 8.150 nan 0.000 0.447 114 S N -4.467 111.242 115.700 0.015 0.000 2.636 114 S HA 0.615 5.086 4.470 0.000 0.000 0.268 114 S C 0.744 175.344 174.600 -0.000 0.000 1.159 114 S CA 0.013 58.216 58.200 0.005 0.000 0.815 114 S CB 0.856 64.058 63.200 0.004 0.000 1.130 114 S HN 1.043 nan 8.310 nan 0.000 0.471 115 A N 1.300 124.119 122.820 -0.002 0.000 1.883 115 A HA -0.102 4.218 4.320 0.000 0.000 0.217 115 A C 2.128 179.711 177.584 -0.002 0.000 1.186 115 A CA 2.345 54.381 52.037 -0.003 0.000 0.624 115 A CB -1.120 17.879 19.000 -0.001 0.000 0.822 115 A HN 1.017 nan 8.150 nan 0.000 0.444 116 R N 0.472 120.972 120.500 -0.000 0.000 2.073 116 R HA -0.007 4.333 4.340 0.000 0.000 0.234 116 R C 2.038 178.338 176.300 -0.000 0.000 1.134 116 R CA 2.268 58.368 56.100 0.000 0.000 0.952 116 R CB -1.128 29.172 30.300 0.001 0.000 0.850 116 R HN 0.337 nan 8.270 nan 0.000 0.433 117 A N 0.998 123.818 122.820 0.000 0.000 1.908 117 A HA -0.123 4.197 4.320 0.000 0.000 0.218 117 A C 2.159 179.739 177.584 -0.008 0.000 1.181 117 A CA 1.635 53.672 52.037 -0.001 0.000 0.627 117 A CB -0.820 18.183 19.000 0.005 0.000 0.818 117 A HN 0.414 nan 8.150 nan 0.000 0.445 118 L N 0.002 121.219 121.223 -0.010 0.000 2.017 118 L HA -0.165 4.175 4.340 0.000 0.000 0.208 118 L C 2.278 179.142 176.870 -0.010 0.000 1.073 118 L CA 2.725 57.556 54.840 -0.015 0.000 0.745 118 L CB -0.719 41.331 42.059 -0.015 0.000 0.894 118 L HN 0.596 nan 8.230 nan 0.000 0.432 119 E N -0.882 119.315 120.200 -0.005 0.000 2.085 119 E HA -0.260 4.090 4.350 0.000 0.000 0.194 119 E C 1.709 178.308 176.600 -0.002 0.000 0.994 119 E CA 1.516 57.915 56.400 -0.002 0.000 0.801 119 E CB -0.017 29.684 29.700 0.001 0.000 0.743 119 E HN 0.570 nan 8.360 nan 0.000 0.453 120 D N 0.333 120.731 120.400 -0.003 0.000 2.117 120 D HA -0.157 4.483 4.640 0.000 0.000 0.198 120 D C 2.018 178.313 176.300 -0.007 0.000 0.982 120 D CA 0.590 54.588 54.000 -0.003 0.000 0.828 120 D CB -0.288 40.510 40.800 -0.002 0.000 0.967 120 D HN 0.180 nan 8.370 nan 0.000 0.464 121 L N 0.611 121.825 121.223 -0.014 0.000 2.012 121 L HA -0.169 4.171 4.340 0.000 0.000 0.210 121 L C 2.013 178.871 176.870 -0.021 0.000 1.073 121 L CA 1.369 56.194 54.840 -0.025 0.000 0.748 121 L CB -0.611 41.426 42.059 -0.037 0.000 0.891 121 L HN -0.043 nan 8.230 nan 0.000 0.431 122 L N -0.550 120.665 121.223 -0.013 0.000 2.042 122 L HA -0.224 4.116 4.340 0.000 0.000 0.210 122 L C 2.672 179.541 176.870 -0.002 0.000 1.076 122 L CA 1.879 56.716 54.840 -0.006 0.000 0.749 122 L CB -1.413 40.647 42.059 0.001 0.000 0.893 122 L HN 0.477 nan 8.230 nan 0.000 0.432 123 Q N -0.176 119.624 119.800 -0.000 0.000 2.050 123 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 123 Q C 2.452 178.454 176.000 0.004 0.000 0.980 123 Q CA 1.745 57.550 55.803 0.004 0.000 0.840 123 Q CB -0.252 28.489 28.738 0.004 0.000 0.898 123 Q HN 0.375 nan 8.270 nan 0.000 0.424 124 R N -0.344 120.156 120.500 -0.000 0.000 2.091 124 R HA -0.130 4.210 4.340 0.000 0.000 0.238 124 R C 2.218 178.516 176.300 -0.003 0.000 1.136 124 R CA 1.730 57.831 56.100 0.002 0.000 0.959 124 R CB -0.423 29.875 30.300 -0.004 0.000 0.856 124 R HN 0.410 nan 8.270 nan 0.000 0.437 125 I N 0.431 120.991 120.570 -0.017 0.000 2.179 125 I HA -0.292 3.878 4.170 0.000 0.000 0.242 125 I C 2.602 178.717 176.117 -0.003 0.000 1.088 125 I CA 1.450 62.736 61.300 -0.023 0.000 1.357 125 I CB -0.279 37.704 38.000 -0.027 0.000 1.051 125 I HN 0.245 nan 8.210 nan 0.000 0.409 126 R N -0.012 120.491 120.500 0.005 0.000 2.081 126 R HA -0.127 4.213 4.340 0.000 0.000 0.235 126 R C 2.318 178.627 176.300 0.016 0.000 1.131 126 R CA 1.993 58.102 56.100 0.014 0.000 0.960 126 R CB -0.665 29.644 30.300 0.015 0.000 0.856 126 R HN 0.365 nan 8.270 nan 0.000 0.436 127 T N 0.209 114.772 114.554 0.015 0.000 2.737 127 T HA -0.095 4.255 4.350 0.000 0.000 0.265 127 T C 1.888 176.603 174.700 0.024 0.000 1.038 127 T CA 1.736 63.847 62.100 0.018 0.000 1.144 127 T CB -0.285 68.594 68.868 0.018 0.000 0.866 127 T HN 0.288 nan 8.240 nan 0.000 0.434 128 T N 1.781 116.353 114.554 0.031 0.000 2.720 128 T HA -0.006 4.344 4.350 0.000 0.000 0.268 128 T C 1.951 176.675 174.700 0.040 0.000 1.037 128 T CA 1.351 63.482 62.100 0.051 0.000 1.144 128 T CB -0.275 68.643 68.868 0.082 0.000 0.864 128 T HN 0.428 nan 8.240 nan 0.000 0.444 129 A N 0.250 123.083 122.820 0.023 0.000 2.470 129 A HA 0.352 4.672 4.320 0.000 0.000 0.251 129 A C 0.672 178.269 177.584 0.022 0.000 1.245 129 A CA -0.225 51.821 52.037 0.015 0.000 0.932 129 A CB -0.312 18.682 19.000 -0.010 0.000 1.037 129 A HN 0.562 nan 8.150 nan 0.000 0.522 130 N N -0.176 118.539 118.700 0.024 0.000 2.681 130 N HA -0.152 4.588 4.740 0.000 0.000 0.259 130 N C -0.393 175.138 175.510 0.035 0.000 1.066 130 N CA 0.707 53.773 53.050 0.026 0.000 0.717 130 N CB -0.971 37.532 38.487 0.025 0.000 0.885 130 N HN 0.868 nan 8.380 nan 0.000 0.547 131 V N -1.308 118.628 119.914 0.036 0.000 3.130 131 V HA 0.763 4.883 4.120 0.000 0.000 0.310 131 V C 0.086 176.204 176.094 0.040 0.000 1.158 131 V CA -1.188 61.141 62.300 0.049 0.000 1.029 131 V CB 1.855 33.717 31.823 0.065 0.000 1.057 131 V HN 0.373 nan 8.190 nan 0.000 0.436 132 R N 0.288 120.814 120.500 0.043 0.000 2.573 132 R HA 0.786 5.126 4.340 0.000 0.000 0.272 132 R C -0.618 175.708 176.300 0.043 0.000 1.009 132 R CA -0.356 55.765 56.100 0.036 0.000 1.059 132 R CB 1.610 31.928 30.300 0.029 0.000 1.112 132 R HN 0.697 nan 8.270 nan 0.000 0.517 133 T N 1.191 115.767 114.554 0.036 0.000 2.847 133 T HA 0.291 4.641 4.350 0.000 0.000 0.291 133 T C -1.131 173.592 174.700 0.037 0.000 0.998 133 T CA -0.712 61.411 62.100 0.038 0.000 0.967 133 T CB 0.699 69.585 68.868 0.030 0.000 0.954 133 T HN 0.533 nan 8.240 nan 0.000 0.441 134 R N 3.041 123.568 120.500 0.045 0.000 2.343 134 R HA 0.592 4.932 4.340 0.000 0.000 0.320 134 R C -0.795 175.538 176.300 0.056 0.000 0.956 134 R CA -0.374 55.752 56.100 0.043 0.000 0.836 134 R CB 1.010 31.333 30.300 0.039 0.000 1.151 134 R HN 0.510 nan 8.270 nan 0.000 0.450 135 S N 2.125 117.855 115.700 0.050 0.000 2.437 135 S HA 0.334 4.804 4.470 0.000 0.000 0.305 135 S C -0.855 173.785 174.600 0.067 0.000 1.109 135 S CA -0.342 57.893 58.200 0.058 0.000 1.099 135 S CB 1.424 64.645 63.200 0.036 0.000 1.004 135 S HN 0.578 nan 8.310 nan 0.000 0.475 136 T N 5.560 120.176 114.554 0.103 0.000 2.821 136 T HA 0.422 4.772 4.350 0.000 0.000 0.307 136 T C 0.107 174.871 174.700 0.107 0.000 1.034 136 T CA -0.307 61.862 62.100 0.114 0.000 0.953 136 T CB 0.093 69.057 68.868 0.160 0.000 0.968 136 T HN 0.516 nan 8.240 nan 0.000 0.462 137 I N 3.651 124.257 120.570 0.060 0.000 2.529 137 I HA 0.272 4.443 4.170 0.000 0.000 0.284 137 I C 0.277 176.412 176.117 0.031 0.000 1.082 137 I CA -0.529 60.786 61.300 0.025 0.000 1.406 137 I CB 0.874 38.881 38.000 0.013 0.000 1.405 137 I HN 0.465 nan 8.210 nan 0.000 0.548 138 I N 6.708 127.271 120.570 -0.013 0.000 2.371 138 I HA 0.080 4.250 4.170 0.000 0.000 0.290 138 I C 1.007 177.113 176.117 -0.017 0.000 1.028 138 I CA -0.035 61.258 61.300 -0.011 0.000 1.345 138 I CB 1.104 39.053 38.000 -0.084 0.000 1.407 138 I HN 0.574 nan 8.210 nan 0.000 0.501 139 L N 4.690 125.915 121.223 0.002 0.000 2.298 139 L HA 0.196 4.536 4.340 0.000 0.000 0.209 139 L C 0.398 177.228 176.870 -0.066 0.000 1.084 139 L CA 0.508 55.340 54.840 -0.014 0.000 0.816 139 L CB -0.145 41.926 42.059 0.019 0.000 0.967 139 L HN 0.661 nan 8.230 nan 0.000 0.460 140 N N -1.739 116.905 118.700 -0.093 0.000 2.555 140 N HA 0.177 4.917 4.740 0.000 0.000 0.265 140 N C -1.247 174.120 175.510 -0.239 0.000 1.135 140 N CA -0.279 52.624 53.050 -0.246 0.000 0.925 140 N CB 1.827 40.022 38.487 -0.487 0.000 1.662 140 N HN -0.274 nan 8.380 nan 0.000 0.489 141 T N 3.441 117.848 114.554 -0.244 0.000 2.753 141 T HA 0.319 4.670 4.350 0.000 0.000 0.297 141 T C 0.671 175.237 174.700 -0.223 0.000 0.981 141 T CA -0.155 61.857 62.100 -0.147 0.000 0.956 141 T CB 0.087 68.909 68.868 -0.077 0.000 0.936 141 T HN 0.393 nan 8.240 nan 0.000 0.463 142 F N 1.889 121.749 119.950 -0.150 0.000 2.149 142 F HA 0.160 4.687 4.527 0.000 0.000 0.294 142 F C 0.609 176.407 175.800 -0.004 0.000 1.095 142 F CA 0.567 58.491 58.000 -0.127 0.000 1.276 142 F CB 0.135 38.989 39.000 -0.242 0.000 1.023 142 F HN 0.624 nan 8.300 nan 0.000 0.480 143 Y N -2.786 117.636 120.300 0.204 0.000 2.638 143 Y HA 0.634 5.184 4.550 0.000 0.000 0.335 143 Y C -0.526 175.433 175.900 0.099 0.000 1.155 143 Y CA -1.961 56.208 58.100 0.116 0.000 1.046 143 Y CB 1.020 39.541 38.460 0.101 0.000 1.303 143 Y HN -0.182 nan 8.280 nan 0.000 0.460 144 S N -1.251 114.601 115.700 0.253 0.000 2.615 144 S HA 0.494 4.964 4.470 0.000 0.000 0.269 144 S C -1.183 173.511 174.600 0.157 0.000 1.161 144 S CA -0.591 57.714 58.200 0.173 0.000 0.817 144 S CB 1.725 64.988 63.200 0.104 0.000 1.131 144 S HN 0.850 nan 8.310 nan 0.000 0.467 145 D N 0.036 120.514 120.400 0.131 0.000 2.911 145 D HA -0.136 4.504 4.640 0.000 0.000 0.227 145 D C -0.428 175.930 176.300 0.096 0.000 1.164 145 D CA 0.982 55.043 54.000 0.102 0.000 0.782 145 D CB -1.035 39.814 40.800 0.082 0.000 1.094 145 D HN 0.615 nan 8.370 nan 0.000 0.425 146 R N 0.946 121.517 120.500 0.117 0.000 2.248 146 R HA 0.260 4.600 4.340 0.000 0.000 0.337 146 R C 0.702 177.055 176.300 0.090 0.000 1.085 146 R CA -0.066 56.090 56.100 0.092 0.000 0.934 146 R CB 0.718 31.067 30.300 0.081 0.000 1.034 146 R HN 0.222 nan 8.270 nan 0.000 0.465 147 Q N 1.634 121.480 119.800 0.077 0.000 2.260 147 Q HA 0.125 4.466 4.340 0.000 0.000 0.242 147 Q C -0.335 175.740 176.000 0.126 0.000 0.932 147 Q CA -0.251 55.601 55.803 0.082 0.000 0.891 147 Q CB 1.674 30.441 28.738 0.049 0.000 1.222 147 Q HN 0.561 nan 8.270 nan 0.000 0.453 148 H N 3.008 122.084 119.070 0.011 0.000 2.792 148 H HA 0.237 4.793 4.556 0.000 0.000 0.298 148 H C -1.089 174.241 175.328 0.003 0.000 1.042 148 H CA -0.845 55.206 56.048 0.005 0.000 1.300 148 H CB 0.566 30.331 29.762 0.005 0.000 1.431 148 H HN 0.451 nan 8.280 nan 0.000 0.496 149 I N 7.498 128.023 120.570 -0.076 0.000 2.291 149 I HA 0.208 4.378 4.170 0.000 0.000 0.292 149 I C -1.821 174.158 176.117 -0.230 0.000 1.064 149 I CA -2.315 58.889 61.300 -0.160 0.000 1.269 149 I CB -0.044 37.928 38.000 -0.047 0.000 1.418 149 I HN 0.550 nan 8.210 nan 0.000 0.485 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 150 P CB 0.000 31.556 31.700 -0.240 0.000 0.726