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 1prq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA ILGLDGNTWA TSAGFAVTPA QGQTLASAFN DATA SEQUENCE NADPIRASGF DLAGVHYVTL RADDRSIYGK KGSAGVITVK TSKSILVGVY DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF 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 0.000 174.339 174.600 -0.436 0.000 1.055 1 S CA 0.000 57.939 58.200 -0.435 0.000 1.107 1 S CB 0.000 63.047 63.200 -0.256 0.000 0.593 2 W N 1.175 122.535 121.300 0.100 0.000 2.584 2 W HA 0.264 4.925 4.660 0.002 0.000 0.264 2 W C 2.557 179.191 176.519 0.193 0.000 1.264 2 W CA 0.715 58.205 57.345 0.243 0.000 1.306 2 W CB -0.216 29.421 29.460 0.295 0.000 1.110 2 W HN 0.705 nan 8.180 nan 0.000 0.606 3 Q N 0.399 120.348 119.800 0.248 0.000 2.226 3 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 3 Q C 2.292 178.342 176.000 0.084 0.000 0.975 3 Q CA 2.104 58.006 55.803 0.166 0.000 0.866 3 Q CB -0.566 28.231 28.738 0.099 0.000 0.915 3 Q HN 0.174 nan 8.270 nan 0.000 0.440 4 T N -1.455 113.083 114.554 -0.026 0.000 2.821 4 T HA -0.149 4.203 4.350 0.003 0.000 0.267 4 T C 1.202 175.834 174.700 -0.112 0.000 1.046 4 T CA 1.252 63.268 62.100 -0.139 0.000 1.139 4 T CB -0.286 68.396 68.868 -0.310 0.000 0.871 4 T HN 0.414 nan 8.240 nan 0.000 0.454 5 Y N 1.003 121.348 120.300 0.076 0.000 2.224 5 Y HA 0.006 4.558 4.550 0.002 0.000 0.289 5 Y C 2.665 178.624 175.900 0.098 0.000 1.146 5 Y CA 0.778 58.941 58.100 0.105 0.000 1.182 5 Y CB -0.701 37.883 38.460 0.206 0.000 0.983 5 Y HN 0.084 nan 8.280 nan 0.000 0.524 6 V N -0.062 120.012 119.914 0.267 0.000 2.307 6 V HA -0.242 3.879 4.120 0.003 0.000 0.245 6 V C 1.743 177.901 176.094 0.107 0.000 1.045 6 V CA 2.101 64.507 62.300 0.178 0.000 1.024 6 V CB -0.469 31.462 31.823 0.180 0.000 0.651 6 V HN 0.332 nan 8.190 nan 0.000 0.449 7 D N -0.430 120.017 120.400 0.079 0.000 2.120 7 D HA -0.076 4.566 4.640 0.003 0.000 0.202 7 D C 2.244 178.557 176.300 0.021 0.000 0.972 7 D CA 1.707 55.732 54.000 0.041 0.000 0.837 7 D CB -0.262 40.552 40.800 0.023 0.000 0.989 7 D HN 0.381 nan 8.370 nan 0.000 0.469 8 T N 0.762 115.320 114.554 0.005 0.000 2.818 8 T HA 0.008 4.359 4.350 0.003 0.000 0.246 8 T C 1.581 176.288 174.700 0.011 0.000 1.036 8 T CA 0.356 62.450 62.100 -0.011 0.000 1.160 8 T CB -0.119 68.717 68.868 -0.054 0.000 0.869 8 T HN 0.078 nan 8.240 nan 0.000 0.419 9 N N 0.880 119.604 118.700 0.041 0.000 2.459 9 N HA 0.105 4.847 4.740 0.003 0.000 0.181 9 N C 1.364 176.917 175.510 0.072 0.000 1.046 9 N CA 0.693 53.785 53.050 0.070 0.000 0.904 9 N CB 0.181 38.769 38.487 0.168 0.000 0.964 9 N HN 0.319 nan 8.380 nan 0.000 0.444 10 L N -0.683 120.587 121.223 0.077 0.000 3.211 10 L HA 0.108 4.450 4.340 0.003 0.000 0.175 10 L C 2.099 178.986 176.870 0.030 0.000 1.378 10 L CA 0.062 54.935 54.840 0.055 0.000 0.987 10 L CB -0.577 41.523 42.059 0.069 0.000 1.457 10 L HN -0.252 nan 8.230 nan 0.000 0.628 11 V N 0.761 120.690 119.914 0.024 0.000 2.469 11 V HA -0.220 3.902 4.120 0.003 0.000 0.251 11 V C 2.439 178.539 176.094 0.010 0.000 1.064 11 V CA 2.035 64.340 62.300 0.008 0.000 1.066 11 V CB -1.432 30.395 31.823 0.006 0.000 0.667 11 V HN 0.694 nan 8.190 nan 0.000 0.461 12 G N 0.434 109.242 108.800 0.014 0.000 2.448 12 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 12 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 12 G C 1.696 176.599 174.900 0.004 0.000 1.127 12 G CA 1.482 46.586 45.100 0.007 0.000 0.766 12 G HN 0.605 nan 8.290 nan 0.000 0.552 13 T N -2.311 112.246 114.554 0.006 0.000 3.072 13 T HA 0.292 4.643 4.350 0.003 0.000 0.266 13 T C 2.077 176.778 174.700 0.002 0.000 1.127 13 T CA 1.000 63.101 62.100 0.003 0.000 1.107 13 T CB -0.227 68.644 68.868 0.004 0.000 0.910 13 T HN 1.332 nan 8.240 nan 0.000 0.513 14 G N 0.717 109.520 108.800 0.005 0.000 2.168 14 G HA2 -0.221 3.741 3.960 0.003 0.000 0.263 14 G HA3 -0.221 3.741 3.960 0.003 0.000 0.263 14 G C 1.003 175.907 174.900 0.008 0.000 0.977 14 G CA 0.201 45.305 45.100 0.006 0.000 0.659 14 G HN 1.176 nan 8.290 nan 0.000 0.533 15 A N -1.006 121.818 122.820 0.006 0.000 2.132 15 A HA 0.607 4.929 4.320 0.003 0.000 0.213 15 A C 1.264 178.862 177.584 0.023 0.000 1.154 15 A CA 1.882 53.921 52.037 0.002 0.000 0.753 15 A CB 0.066 19.062 19.000 -0.007 0.000 0.826 15 A HN 1.927 nan 8.150 nan 0.000 0.469 16 V N -3.561 116.368 119.914 0.026 0.000 2.841 16 V HA 0.608 4.730 4.120 0.003 0.000 0.310 16 V C 0.587 176.680 176.094 -0.002 0.000 1.090 16 V CA 0.149 62.469 62.300 0.034 0.000 0.930 16 V CB 1.116 32.943 31.823 0.006 0.000 1.014 16 V HN 0.363 nan 8.190 nan 0.000 0.425 17 T N 0.534 115.076 114.554 -0.018 0.000 3.009 17 T HA 0.277 4.628 4.350 0.003 0.000 0.258 17 T C 0.578 175.211 174.700 -0.112 0.000 1.063 17 T CA 0.553 62.627 62.100 -0.044 0.000 1.139 17 T CB -0.087 68.766 68.868 -0.025 0.000 0.890 17 T HN 0.811 nan 8.240 nan 0.000 0.471 18 Q N 0.045 119.705 119.800 -0.233 0.000 2.451 18 Q HA 0.787 5.129 4.340 0.003 0.000 0.281 18 Q C -1.491 174.200 176.000 -0.514 0.000 1.099 18 Q CA -1.211 54.318 55.803 -0.458 0.000 0.806 18 Q CB 2.639 30.850 28.738 -0.879 0.000 1.419 18 Q HN 0.460 nan 8.270 nan 0.000 0.427 19 A N 0.242 122.788 122.820 -0.455 0.000 2.586 19 A HA 0.913 5.234 4.320 0.003 0.000 0.291 19 A C -1.978 175.717 177.584 0.185 0.000 1.062 19 A CA 0.006 51.955 52.037 -0.147 0.000 0.666 19 A CB 1.397 20.376 19.000 -0.036 0.000 1.281 19 A HN 0.804 nan 8.150 nan 0.000 0.421 20 A N 0.265 123.230 122.820 0.242 0.000 2.602 20 A HA 0.803 5.125 4.320 0.003 0.000 0.290 20 A C -1.706 175.935 177.584 0.095 0.000 1.114 20 A CA -0.441 51.738 52.037 0.238 0.000 0.683 20 A CB 1.004 20.168 19.000 0.272 0.000 1.281 20 A HN 1.039 nan 8.150 nan 0.000 0.416 21 I N 1.189 121.783 120.570 0.039 0.000 2.447 21 I HA 0.473 4.645 4.170 0.003 0.000 0.287 21 I C -1.292 174.617 176.117 -0.346 0.000 1.023 21 I CA -0.318 60.901 61.300 -0.135 0.000 1.083 21 I CB 1.133 39.093 38.000 -0.067 0.000 1.245 21 I HN 0.424 nan 8.210 nan 0.000 0.434 22 L N 4.514 125.410 121.223 -0.545 0.000 2.319 22 L HA 0.793 5.134 4.340 0.003 0.000 0.267 22 L C 0.750 176.881 176.870 -1.231 0.000 1.011 22 L CA -0.255 54.168 54.840 -0.695 0.000 0.818 22 L CB 1.752 43.585 42.059 -0.376 0.000 1.316 22 L HN 0.648 nan 8.230 nan 0.000 0.432 23 G N 0.531 108.590 108.800 -1.235 0.000 2.535 23 G HA2 0.454 4.416 3.960 0.003 0.000 0.303 23 G HA3 0.454 4.416 3.960 0.003 0.000 0.303 23 G C 0.631 175.267 174.900 -0.440 0.000 1.237 23 G CA -0.643 43.841 45.100 -1.026 0.000 0.986 23 G HN 0.606 nan 8.290 nan 0.000 0.494 24 L N -0.082 120.997 121.223 -0.240 0.000 2.549 24 L HA 0.002 4.344 4.340 0.003 0.000 0.229 24 L C 1.717 178.542 176.870 -0.076 0.000 1.158 24 L CA 0.929 55.685 54.840 -0.139 0.000 0.842 24 L CB -0.360 41.648 42.059 -0.086 0.000 0.952 24 L HN 0.652 nan 8.230 nan 0.000 0.452 25 D N -0.971 119.393 120.400 -0.059 0.000 2.348 25 D HA 0.057 4.699 4.640 0.003 0.000 0.211 25 D C 1.567 177.841 176.300 -0.042 0.000 0.998 25 D CA 0.824 54.809 54.000 -0.024 0.000 0.873 25 D CB 0.173 40.983 40.800 0.016 0.000 0.925 25 D HN 0.183 nan 8.370 nan 0.000 0.524 26 G N -0.480 108.268 108.800 -0.087 0.000 2.179 26 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 26 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 26 G C -0.037 174.806 174.900 -0.095 0.000 0.990 26 G CA -0.313 44.732 45.100 -0.091 0.000 0.646 26 G HN 0.292 nan 8.290 nan 0.000 0.517 27 N N 0.937 119.589 118.700 -0.079 0.000 2.513 27 N HA 0.442 5.184 4.740 0.003 0.000 0.274 27 N C 0.077 175.542 175.510 -0.075 0.000 1.189 27 N CA 0.348 53.378 53.050 -0.033 0.000 0.975 27 N CB 0.882 39.401 38.487 0.053 0.000 1.157 27 N HN 0.127 nan 8.380 nan 0.000 0.465 28 T N 1.845 116.397 114.554 -0.003 0.000 2.794 28 T HA 0.109 4.460 4.350 0.003 0.000 0.296 28 T C 0.636 175.472 174.700 0.226 0.000 0.949 28 T CA -0.169 61.949 62.100 0.029 0.000 1.101 28 T CB 0.633 69.518 68.868 0.029 0.000 0.905 28 T HN 0.467 nan 8.240 nan 0.000 0.516 29 W N 1.878 123.166 121.300 -0.021 0.000 3.013 29 W HA 0.602 5.264 4.660 0.003 0.000 0.280 29 W C 0.753 177.349 176.519 0.128 0.000 1.249 29 W CA -0.796 56.564 57.345 0.025 0.000 1.577 29 W CB -0.252 29.132 29.460 -0.126 0.000 1.057 29 W HN 0.731 nan 8.180 nan 0.000 0.613 30 A N -0.073 122.941 122.820 0.323 0.000 2.547 30 A HA 0.507 4.828 4.320 0.003 0.000 0.300 30 A C -1.076 176.635 177.584 0.211 0.000 1.061 30 A CA -0.216 51.987 52.037 0.277 0.000 0.808 30 A CB 0.872 20.096 19.000 0.373 0.000 1.304 30 A HN -0.183 nan 8.150 nan 0.000 0.393 31 T N 0.841 115.507 114.554 0.185 0.000 2.903 31 T HA 0.734 5.086 4.350 0.003 0.000 0.299 31 T C 0.340 175.162 174.700 0.203 0.000 1.093 31 T CA 0.380 62.609 62.100 0.215 0.000 1.002 31 T CB 1.222 70.197 68.868 0.178 0.000 1.127 31 T HN 1.738 nan 8.240 nan 0.000 0.488 32 S N 2.160 118.005 115.700 0.241 0.000 2.614 32 S HA 0.618 5.090 4.470 0.003 0.000 0.265 32 S C 0.660 175.358 174.600 0.163 0.000 1.303 32 S CA -0.540 57.754 58.200 0.157 0.000 1.000 32 S CB 0.434 63.685 63.200 0.086 0.000 0.935 32 S HN 1.163 nan 8.310 nan 0.000 0.551 33 A N 0.895 123.780 122.820 0.108 0.000 2.572 33 A HA 0.431 4.753 4.320 0.003 0.000 0.256 33 A C 1.652 179.305 177.584 0.115 0.000 1.041 33 A CA 0.244 52.337 52.037 0.094 0.000 0.790 33 A CB -1.777 17.261 19.000 0.064 0.000 0.947 33 A HN 2.393 nan 8.150 nan 0.000 0.518 34 G N 1.543 110.410 108.800 0.111 0.000 2.212 34 G HA2 -0.278 3.684 3.960 0.003 0.000 0.266 34 G HA3 -0.278 3.684 3.960 0.003 0.000 0.266 34 G C 0.120 175.126 174.900 0.176 0.000 0.978 34 G CA 0.539 45.707 45.100 0.113 0.000 0.632 34 G HN 1.510 nan 8.290 nan 0.000 0.537 35 F N 2.240 122.210 119.950 0.032 0.000 2.444 35 F HA 0.638 5.167 4.527 0.003 0.000 0.360 35 F C 0.321 176.141 175.800 0.034 0.000 1.106 35 F CA -1.060 56.960 58.000 0.034 0.000 1.170 35 F CB 0.877 39.899 39.000 0.037 0.000 1.113 35 F HN 0.531 nan 8.300 nan 0.000 0.521 36 A N 6.659 129.247 122.820 -0.387 0.000 2.363 36 A HA 0.631 4.952 4.320 0.003 0.000 0.296 36 A C -1.520 175.783 177.584 -0.469 0.000 1.237 36 A CA -0.623 51.200 52.037 -0.356 0.000 0.773 36 A CB 0.669 19.585 19.000 -0.140 0.000 1.153 36 A HN 0.494 nan 8.150 nan 0.000 0.473 37 V N 3.670 123.288 119.914 -0.493 0.000 2.348 37 V HA 0.335 4.456 4.120 0.003 0.000 0.270 37 V C 1.072 177.065 176.094 -0.169 0.000 1.037 37 V CA 0.103 62.200 62.300 -0.338 0.000 0.872 37 V CB 1.026 32.668 31.823 -0.301 0.000 1.002 37 V HN 1.008 nan 8.190 nan 0.000 0.464 38 T N 4.646 119.133 114.554 -0.113 0.000 2.926 38 T HA 0.166 4.518 4.350 0.003 0.000 0.307 38 T C -1.043 173.626 174.700 -0.052 0.000 1.059 38 T CA -1.207 60.853 62.100 -0.066 0.000 1.122 38 T CB 1.171 70.014 68.868 -0.042 0.000 0.972 38 T HN 0.484 nan 8.240 nan 0.000 0.545 39 P HA -0.160 nan 4.420 nan 0.000 0.216 39 P C 1.550 178.836 177.300 -0.025 0.000 1.150 39 P CA 1.706 64.789 63.100 -0.028 0.000 0.843 39 P CB -0.332 31.360 31.700 -0.013 0.000 0.787 40 A N 0.011 122.820 122.820 -0.018 0.000 1.898 40 A HA -0.216 4.106 4.320 0.003 0.000 0.216 40 A C 2.367 179.945 177.584 -0.010 0.000 1.181 40 A CA 1.564 53.595 52.037 -0.011 0.000 0.620 40 A CB -1.335 17.663 19.000 -0.003 0.000 0.819 40 A HN 0.197 nan 8.150 nan 0.000 0.442 41 Q N -0.698 119.096 119.800 -0.009 0.000 2.119 41 Q HA -0.071 4.270 4.340 0.003 0.000 0.201 41 Q C 2.169 178.159 176.000 -0.016 0.000 0.972 41 Q CA 1.120 56.926 55.803 0.006 0.000 0.847 41 Q CB -0.383 28.360 28.738 0.010 0.000 0.903 41 Q HN 0.683 nan 8.270 nan 0.000 0.433 42 G N 0.902 109.679 108.800 -0.038 0.000 2.404 42 G HA2 -0.322 3.639 3.960 0.003 0.000 0.215 42 G HA3 -0.322 3.639 3.960 0.003 0.000 0.215 42 G C 1.278 176.145 174.900 -0.055 0.000 1.174 42 G CA 0.800 45.867 45.100 -0.056 0.000 0.780 42 G HN 0.338 nan 8.290 nan 0.000 0.537 43 Q N -0.160 119.615 119.800 -0.042 0.000 2.124 43 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 43 Q C 2.435 178.410 176.000 -0.043 0.000 0.977 43 Q CA 1.809 57.590 55.803 -0.036 0.000 0.850 43 Q CB -0.364 28.361 28.738 -0.023 0.000 0.901 43 Q HN 0.379 nan 8.270 nan 0.000 0.429 44 T N 1.316 115.844 114.554 -0.043 0.000 2.788 44 T HA -0.136 4.216 4.350 0.003 0.000 0.268 44 T C 1.596 176.219 174.700 -0.128 0.000 1.044 44 T CA 1.109 63.175 62.100 -0.058 0.000 1.139 44 T CB -0.150 68.704 68.868 -0.024 0.000 0.867 44 T HN 0.207 nan 8.240 nan 0.000 0.454 45 L N 1.215 122.344 121.223 -0.156 0.000 2.095 45 L HA 0.276 4.618 4.340 0.003 0.000 0.204 45 L C 2.608 179.351 176.870 -0.211 0.000 1.080 45 L CA 1.604 56.270 54.840 -0.291 0.000 0.759 45 L CB -1.179 40.742 42.059 -0.229 0.000 0.914 45 L HN 0.196 nan 8.230 nan 0.000 0.439 46 A N -1.580 121.213 122.820 -0.044 0.000 1.940 46 A HA -0.196 4.126 4.320 0.003 0.000 0.219 46 A C 2.415 180.040 177.584 0.070 0.000 1.176 46 A CA 2.114 54.201 52.037 0.084 0.000 0.631 46 A CB -0.848 18.157 19.000 0.010 0.000 0.814 46 A HN 0.500 nan 8.150 nan 0.000 0.446 47 S N -0.583 115.106 115.700 -0.019 0.000 2.414 47 S HA 0.110 4.582 4.470 0.003 0.000 0.227 47 S C 2.250 176.815 174.600 -0.058 0.000 1.022 47 S CA 0.803 58.991 58.200 -0.021 0.000 0.958 47 S CB -0.340 62.841 63.200 -0.033 0.000 0.797 47 S HN 0.788 nan 8.310 nan 0.000 0.493 48 A N 0.765 123.486 122.820 -0.164 0.000 2.032 48 A HA -0.093 4.229 4.320 0.003 0.000 0.221 48 A C 1.641 179.072 177.584 -0.255 0.000 1.165 48 A CA 1.288 53.169 52.037 -0.262 0.000 0.645 48 A CB -0.843 17.889 19.000 -0.447 0.000 0.807 48 A HN 0.474 nan 8.150 nan 0.000 0.453 49 F N 0.439 120.321 119.950 -0.113 0.000 2.451 49 F HA -0.093 4.436 4.527 0.003 0.000 0.299 49 F C 2.090 177.851 175.800 -0.064 0.000 1.101 49 F CA 1.190 59.134 58.000 -0.093 0.000 1.436 49 F CB -0.111 38.829 39.000 -0.100 0.000 1.074 49 F HN 0.284 nan 8.300 nan 0.000 0.553 50 N N -0.856 117.902 118.700 0.095 0.000 2.511 50 N HA -0.015 4.727 4.740 0.003 0.000 0.190 50 N C 0.187 175.706 175.510 0.015 0.000 1.037 50 N CA 0.554 53.633 53.050 0.050 0.000 0.895 50 N CB -0.284 38.222 38.487 0.032 0.000 1.149 50 N HN 0.066 nan 8.380 nan 0.000 0.437 51 N N 0.625 119.318 118.700 -0.011 0.000 2.682 51 N HA 0.381 5.122 4.740 0.003 0.000 0.252 51 N C -0.118 175.362 175.510 -0.050 0.000 1.081 51 N CA -0.274 52.763 53.050 -0.022 0.000 0.844 51 N CB 1.077 39.555 38.487 -0.015 0.000 1.167 51 N HN 0.059 nan 8.380 nan 0.000 0.523 52 A N 2.289 125.074 122.820 -0.059 0.000 2.121 52 A HA -0.084 4.238 4.320 0.003 0.000 0.218 52 A C 1.556 179.108 177.584 -0.053 0.000 1.154 52 A CA 1.070 53.054 52.037 -0.088 0.000 0.679 52 A CB -0.285 18.668 19.000 -0.078 0.000 0.795 52 A HN 0.639 nan 8.150 nan 0.000 0.458 53 D N 0.406 120.790 120.400 -0.027 0.000 2.154 53 D HA -0.166 4.476 4.640 0.003 0.000 0.190 53 D C -0.531 175.768 176.300 -0.003 0.000 1.003 53 D CA 2.076 56.070 54.000 -0.010 0.000 0.849 53 D CB -1.105 39.693 40.800 -0.004 0.000 0.942 53 D HN 0.391 nan 8.370 nan 0.000 0.446 54 P HA -0.073 nan 4.420 nan 0.000 0.225 54 P C 1.308 178.618 177.300 0.018 0.000 1.148 54 P CA 0.758 63.860 63.100 0.004 0.000 0.779 54 P CB 0.167 31.864 31.700 -0.006 0.000 0.780 55 I N -1.191 119.380 120.570 0.002 0.000 3.462 55 I HA 0.101 4.273 4.170 0.003 0.000 0.290 55 I C 2.477 178.647 176.117 0.089 0.000 1.236 55 I CA 0.326 61.652 61.300 0.043 0.000 1.418 55 I CB -0.230 37.736 38.000 -0.056 0.000 1.102 55 I HN -0.296 nan 8.210 nan 0.000 0.441 56 R N 0.170 120.701 120.500 0.052 0.000 2.083 56 R HA -0.121 4.220 4.340 0.003 0.000 0.237 56 R C 2.195 178.537 176.300 0.070 0.000 1.137 56 R CA 1.721 57.857 56.100 0.060 0.000 0.951 56 R CB -0.454 29.865 30.300 0.032 0.000 0.851 56 R HN 0.374 nan 8.270 nan 0.000 0.434 57 A N -0.046 122.811 122.820 0.061 0.000 1.975 57 A HA -0.047 4.274 4.320 0.003 0.000 0.215 57 A C 1.744 179.374 177.584 0.077 0.000 1.170 57 A CA 1.316 53.388 52.037 0.058 0.000 0.656 57 A CB 0.099 19.123 19.000 0.041 0.000 0.821 57 A HN 0.384 nan 8.150 nan 0.000 0.449 58 S N -1.963 113.799 115.700 0.104 0.000 2.650 58 S HA 0.481 4.953 4.470 0.003 0.000 0.240 58 S C 1.051 175.807 174.600 0.260 0.000 1.007 58 S CA 0.773 59.061 58.200 0.147 0.000 0.984 58 S CB -0.542 62.727 63.200 0.115 0.000 0.910 58 S HN 1.899 nan 8.310 nan 0.000 0.509 59 G N 1.792 110.713 108.800 0.201 0.000 2.641 59 G HA2 -0.039 3.922 3.960 0.003 0.000 0.254 59 G HA3 -0.039 3.922 3.960 0.003 0.000 0.254 59 G C -0.535 174.437 174.900 0.120 0.000 1.315 59 G CA 0.104 45.275 45.100 0.119 0.000 0.907 59 G HN 1.448 nan 8.290 nan 0.000 0.572 60 F N -2.089 117.656 119.950 -0.343 0.000 2.654 60 F HA 0.751 5.281 4.527 0.004 0.000 0.308 60 F C -0.962 174.669 175.800 -0.281 0.000 1.108 60 F CA -1.657 56.206 58.000 -0.229 0.000 0.957 60 F CB 1.180 40.110 39.000 -0.116 0.000 1.309 60 F HN 0.481 nan 8.300 nan 0.000 0.446 61 D N 1.547 121.944 120.400 -0.006 0.000 2.210 61 D HA 0.633 5.275 4.640 0.003 0.000 0.249 61 D C -1.407 174.987 176.300 0.155 0.000 1.062 61 D CA 0.129 54.142 54.000 0.021 0.000 0.891 61 D CB 1.736 42.584 40.800 0.081 0.000 1.186 61 D HN 0.604 nan 8.370 nan 0.000 0.432 62 L N 1.956 123.279 121.223 0.166 0.000 2.555 62 L HA 0.483 4.825 4.340 0.003 0.000 0.264 62 L C -0.528 176.441 176.870 0.164 0.000 0.972 62 L CA -0.366 54.602 54.840 0.213 0.000 0.876 62 L CB 1.108 43.384 42.059 0.362 0.000 1.216 62 L HN 0.579 nan 8.230 nan 0.000 0.415 63 A N 3.566 126.397 122.820 0.018 0.000 2.610 63 A HA 0.177 4.498 4.320 0.003 0.000 0.299 63 A C 1.519 179.126 177.584 0.039 0.000 1.487 63 A CA 1.514 53.535 52.037 -0.026 0.000 0.743 63 A CB -1.986 16.980 19.000 -0.057 0.000 1.070 63 A HN 2.392 nan 8.150 nan 0.000 0.439 64 G N -3.522 105.290 108.800 0.019 0.000 2.184 64 G HA2 0.038 4.000 3.960 0.003 0.000 0.264 64 G HA3 0.038 4.000 3.960 0.003 0.000 0.264 64 G C 0.304 175.190 174.900 -0.024 0.000 0.975 64 G CA 0.577 45.679 45.100 0.005 0.000 0.642 64 G HN 1.929 nan 8.290 nan 0.000 0.536 65 V N 0.251 120.136 119.914 -0.048 0.000 2.588 65 V HA 0.599 4.721 4.120 0.003 0.000 0.304 65 V C -0.103 175.768 176.094 -0.370 0.000 1.042 65 V CA -0.953 61.211 62.300 -0.228 0.000 0.877 65 V CB 1.859 33.487 31.823 -0.326 0.000 0.996 65 V HN 0.474 nan 8.190 nan 0.000 0.425 66 H N 4.021 122.809 119.070 -0.470 0.000 2.489 66 H HA 0.617 5.174 4.556 0.002 0.000 0.322 66 H C -1.485 173.450 175.328 -0.656 0.000 1.091 66 H CA -0.137 55.656 56.048 -0.424 0.000 1.291 66 H CB 0.788 30.405 29.762 -0.243 0.000 1.436 66 H HN 0.556 nan 8.280 nan 0.000 0.480 67 Y N 3.432 123.250 120.300 -0.802 0.000 2.468 67 Y HA 0.318 4.870 4.550 0.002 0.000 0.342 67 Y C -0.348 175.177 175.900 -0.626 0.000 1.021 67 Y CA -1.082 56.623 58.100 -0.658 0.000 1.079 67 Y CB 1.692 39.604 38.460 -0.913 0.000 1.226 67 Y HN 0.525 nan 8.280 nan 0.000 0.460 68 V N -0.621 119.244 119.914 -0.082 0.000 2.509 68 V HA 0.497 4.619 4.120 0.003 0.000 0.284 68 V C -0.033 176.104 176.094 0.072 0.000 1.047 68 V CA -0.702 61.607 62.300 0.015 0.000 0.952 68 V CB 0.951 32.817 31.823 0.071 0.000 0.988 68 V HN 0.816 nan 8.190 nan 0.000 0.469 69 T N 6.740 121.389 114.554 0.159 0.000 2.769 69 T HA 0.353 4.705 4.350 0.003 0.000 0.293 69 T C 1.134 175.929 174.700 0.158 0.000 0.931 69 T CA 0.028 62.277 62.100 0.248 0.000 1.139 69 T CB 0.674 69.676 68.868 0.224 0.000 0.881 69 T HN 0.649 nan 8.240 nan 0.000 0.532 70 L N 2.433 123.757 121.223 0.167 0.000 2.130 70 L HA 0.229 4.571 4.340 0.003 0.000 0.200 70 L C 1.333 178.253 176.870 0.083 0.000 1.075 70 L CA 0.704 55.611 54.840 0.112 0.000 0.768 70 L CB -0.052 42.073 42.059 0.110 0.000 0.933 70 L HN 0.594 nan 8.230 nan 0.000 0.451 71 R N -0.158 120.413 120.500 0.119 0.000 2.668 71 R HA 0.777 5.119 4.340 0.003 0.000 0.272 71 R C -1.645 174.727 176.300 0.120 0.000 1.019 71 R CA -0.575 55.574 56.100 0.082 0.000 0.894 71 R CB 1.976 32.286 30.300 0.017 0.000 1.228 71 R HN -0.098 nan 8.270 nan 0.000 0.460 72 A N 2.059 124.916 122.820 0.062 0.000 2.465 72 A HA 0.610 4.932 4.320 0.003 0.000 0.292 72 A C -1.732 175.871 177.584 0.031 0.000 1.041 72 A CA -0.475 51.569 52.037 0.011 0.000 0.718 72 A CB 1.532 20.484 19.000 -0.079 0.000 1.266 72 A HN 0.981 nan 8.150 nan 0.000 0.403 73 D N 0.273 120.718 120.400 0.074 0.000 3.009 73 D HA 0.323 4.964 4.640 0.003 0.000 0.318 73 D C 0.245 176.646 176.300 0.168 0.000 1.273 73 D CA 0.230 54.286 54.000 0.093 0.000 1.001 73 D CB 0.034 40.886 40.800 0.088 0.000 1.411 73 D HN 0.280 nan 8.370 nan 0.000 0.577 74 D N -0.981 119.502 120.400 0.138 0.000 2.312 74 D HA -0.122 4.520 4.640 0.003 0.000 0.211 74 D C 1.378 177.743 176.300 0.108 0.000 0.964 74 D CA 0.700 54.785 54.000 0.141 0.000 0.877 74 D CB 0.557 41.390 40.800 0.055 0.000 0.924 74 D HN 0.397 nan 8.370 nan 0.000 0.515 75 R N -0.089 120.487 120.500 0.127 0.000 2.144 75 R HA 0.134 4.476 4.340 0.003 0.000 0.195 75 R C -0.018 176.379 176.300 0.162 0.000 1.077 75 R CA 0.182 56.296 56.100 0.024 0.000 1.120 75 R CB 0.761 31.072 30.300 0.019 0.000 1.060 75 R HN -0.005 nan 8.270 nan 0.000 0.520 76 S N 0.189 116.059 115.700 0.283 0.000 2.568 76 S HA 0.550 5.022 4.470 0.003 0.000 0.293 76 S C -0.688 174.056 174.600 0.241 0.000 1.089 76 S CA -0.682 57.690 58.200 0.286 0.000 0.945 76 S CB 2.394 65.719 63.200 0.208 0.000 1.077 76 S HN 0.188 nan 8.310 nan 0.000 0.485 77 I N 2.448 123.043 120.570 0.041 0.000 2.468 77 I HA 0.352 4.524 4.170 0.003 0.000 0.285 77 I C -1.659 174.412 176.117 -0.077 0.000 1.039 77 I CA -0.536 60.708 61.300 -0.094 0.000 1.074 77 I CB 1.260 38.969 38.000 -0.485 0.000 1.228 77 I HN 0.588 nan 8.210 nan 0.000 0.436 78 Y N 4.032 124.350 120.300 0.029 0.000 2.352 78 Y HA 0.739 5.290 4.550 0.002 0.000 0.339 78 Y C 0.696 176.675 175.900 0.132 0.000 0.992 78 Y CA -0.485 57.663 58.100 0.080 0.000 1.100 78 Y CB 2.221 40.725 38.460 0.073 0.000 1.192 78 Y HN 0.564 nan 8.280 nan 0.000 0.458 79 G N 2.188 111.135 108.800 0.245 0.000 2.733 79 G HA2 0.771 4.732 3.960 0.003 0.000 0.288 79 G HA3 0.771 4.732 3.960 0.003 0.000 0.288 79 G C -1.732 173.227 174.900 0.097 0.000 1.373 79 G CA -1.117 44.081 45.100 0.163 0.000 0.895 79 G HN 0.581 nan 8.290 nan 0.000 0.479 80 K N -0.935 119.551 120.400 0.143 0.000 2.579 80 K HA 0.671 4.993 4.320 0.003 0.000 0.284 80 K C -1.797 174.896 176.600 0.154 0.000 0.990 80 K CA -1.066 55.327 56.287 0.177 0.000 0.880 80 K CB 2.239 34.828 32.500 0.148 0.000 1.488 80 K HN 0.471 nan 8.250 nan 0.000 0.425 81 K N 1.136 121.590 120.400 0.090 0.000 2.764 81 K HA 0.271 4.593 4.320 0.003 0.000 0.239 81 K C 0.027 176.624 176.600 -0.006 0.000 1.048 81 K CA 0.435 56.710 56.287 -0.020 0.000 1.057 81 K CB 0.725 33.114 32.500 -0.185 0.000 1.251 81 K HN 1.004 nan 8.250 nan 0.000 0.524 82 G N 1.616 110.426 108.800 0.016 0.000 2.543 82 G HA2 -0.323 3.638 3.960 0.003 0.000 0.286 82 G HA3 -0.323 3.638 3.960 0.003 0.000 0.286 82 G C 0.485 175.416 174.900 0.053 0.000 1.153 82 G CA 0.418 45.532 45.100 0.023 0.000 0.968 82 G HN 0.456 nan 8.290 nan 0.000 0.544 83 S N 1.602 117.335 115.700 0.055 0.000 2.556 83 S HA 0.619 5.091 4.470 0.003 0.000 0.216 83 S C 0.948 175.627 174.600 0.132 0.000 0.970 83 S CA 1.063 59.324 58.200 0.101 0.000 0.912 83 S CB 0.089 63.341 63.200 0.086 0.000 0.790 83 S HN 1.305 nan 8.310 nan 0.000 0.504 84 A N 0.733 123.575 122.820 0.037 0.000 2.248 84 A HA 0.916 5.237 4.320 0.003 0.000 0.316 84 A C 0.513 177.932 177.584 -0.275 0.000 1.101 84 A CA -0.160 51.812 52.037 -0.107 0.000 0.875 84 A CB 0.726 19.687 19.000 -0.066 0.000 1.207 84 A HN 0.445 nan 8.150 nan 0.000 0.504 85 G N -2.265 106.051 108.800 -0.807 0.000 2.428 85 G HA2 0.602 4.564 3.960 0.003 0.000 0.304 85 G HA3 0.602 4.564 3.960 0.003 0.000 0.304 85 G C -1.577 172.805 174.900 -0.863 0.000 1.303 85 G CA 0.304 44.992 45.100 -0.687 0.000 0.825 85 G HN 2.016 nan 8.290 nan 0.000 0.484 86 V N -0.879 118.740 119.914 -0.491 0.000 3.077 86 V HA 0.756 4.878 4.120 0.003 0.000 0.299 86 V C -1.755 174.264 176.094 -0.125 0.000 1.276 86 V CA -0.821 61.273 62.300 -0.343 0.000 0.993 86 V CB 1.893 33.342 31.823 -0.624 0.000 1.076 86 V HN 0.836 nan 8.190 nan 0.000 0.434 87 I N 4.254 124.757 120.570 -0.112 0.000 2.436 87 I HA 0.649 4.821 4.170 0.003 0.000 0.289 87 I C -0.037 175.958 176.117 -0.204 0.000 1.010 87 I CA -0.041 61.086 61.300 -0.289 0.000 1.098 87 I CB 2.204 40.030 38.000 -0.290 0.000 1.266 87 I HN 0.599 nan 8.210 nan 0.000 0.434 88 T N 5.545 119.972 114.554 -0.211 0.000 2.809 88 T HA 0.693 5.044 4.350 0.003 0.000 0.284 88 T C -0.553 174.169 174.700 0.037 0.000 0.992 88 T CA -0.512 61.556 62.100 -0.055 0.000 0.957 88 T CB 1.390 70.233 68.868 -0.043 0.000 0.942 88 T HN 0.215 nan 8.240 nan 0.000 0.439 89 V N 3.536 123.455 119.914 0.008 0.000 2.656 89 V HA 0.533 4.655 4.120 0.003 0.000 0.307 89 V C -0.082 175.878 176.094 -0.224 0.000 1.051 89 V CA -1.100 61.170 62.300 -0.050 0.000 0.893 89 V CB 2.146 33.924 31.823 -0.075 0.000 0.999 89 V HN 0.716 nan 8.190 nan 0.000 0.426 90 K N 2.475 122.573 120.400 -0.504 0.000 2.156 90 K HA 0.655 4.977 4.320 0.003 0.000 0.271 90 K C 0.271 176.653 176.600 -0.363 0.000 0.995 90 K CA -0.268 55.626 56.287 -0.655 0.000 0.890 90 K CB 1.476 33.230 32.500 -1.243 0.000 1.073 90 K HN 0.983 nan 8.250 nan 0.000 0.454 91 T N -0.333 114.055 114.554 -0.277 0.000 2.849 91 T HA 0.189 4.541 4.350 0.003 0.000 0.272 91 T C 1.062 175.679 174.700 -0.139 0.000 1.046 91 T CA -0.509 61.498 62.100 -0.155 0.000 0.983 91 T CB 0.775 69.592 68.868 -0.085 0.000 1.721 91 T HN 0.393 nan 8.240 nan 0.000 0.594 92 S N 0.086 115.748 115.700 -0.062 0.000 2.461 92 S HA 0.128 4.600 4.470 0.003 0.000 0.228 92 S C 1.370 175.956 174.600 -0.024 0.000 1.005 92 S CA 0.590 58.763 58.200 -0.045 0.000 0.942 92 S CB -0.242 62.947 63.200 -0.019 0.000 0.776 92 S HN 0.636 nan 8.310 nan 0.000 0.514 93 K N 0.309 120.709 120.400 0.001 0.000 2.558 93 K HA 0.197 4.519 4.320 0.003 0.000 0.215 93 K C 0.190 176.694 176.600 -0.160 0.000 1.298 93 K CA 0.041 56.348 56.287 0.034 0.000 1.008 93 K CB 1.235 33.886 32.500 0.252 0.000 1.073 93 K HN 0.302 nan 8.250 nan 0.000 0.606 94 S N -0.456 115.054 115.700 -0.316 0.000 2.811 94 S HA 0.666 5.137 4.470 0.003 0.000 0.311 94 S C -0.760 173.551 174.600 -0.482 0.000 1.152 94 S CA -0.888 56.923 58.200 -0.648 0.000 0.864 94 S CB 1.472 64.146 63.200 -0.876 0.000 1.226 94 S HN 0.028 nan 8.310 nan 0.000 0.541 95 I N 1.165 121.435 120.570 -0.501 0.000 2.478 95 I HA 0.342 4.513 4.170 0.003 0.000 0.287 95 I C -1.300 174.666 176.117 -0.251 0.000 1.042 95 I CA -0.637 60.469 61.300 -0.323 0.000 1.067 95 I CB 1.746 39.621 38.000 -0.208 0.000 1.233 95 I HN 0.499 nan 8.210 nan 0.000 0.431 96 L N 6.824 127.946 121.223 -0.169 0.000 2.264 96 L HA 0.538 4.879 4.340 0.003 0.000 0.289 96 L C -0.496 176.346 176.870 -0.046 0.000 1.044 96 L CA -0.861 53.918 54.840 -0.101 0.000 0.807 96 L CB 1.342 43.354 42.059 -0.079 0.000 1.192 96 L HN 0.257 nan 8.230 nan 0.000 0.425 97 V N 2.326 122.237 119.914 -0.005 0.000 2.357 97 V HA 0.619 4.741 4.120 0.003 0.000 0.284 97 V C 0.492 176.590 176.094 0.006 0.000 1.018 97 V CA -0.397 61.921 62.300 0.030 0.000 0.841 97 V CB 1.518 33.425 31.823 0.139 0.000 0.991 97 V HN 0.887 nan 8.190 nan 0.000 0.437 98 G N 3.961 112.736 108.800 -0.041 0.000 2.675 98 G HA2 0.588 4.550 3.960 0.003 0.000 0.297 98 G HA3 0.588 4.550 3.960 0.003 0.000 0.297 98 G C -1.001 173.853 174.900 -0.077 0.000 1.399 98 G CA -0.366 44.699 45.100 -0.058 0.000 0.981 98 G HN 0.500 nan 8.290 nan 0.000 0.519 99 V N 2.877 122.690 119.914 -0.170 0.000 2.539 99 V HA 0.647 4.768 4.120 0.003 0.000 0.292 99 V C -0.159 175.891 176.094 -0.075 0.000 1.045 99 V CA -0.473 61.709 62.300 -0.197 0.000 0.945 99 V CB 0.756 32.416 31.823 -0.273 0.000 0.993 99 V HN 0.752 nan 8.190 nan 0.000 0.464 100 Y N 2.713 122.982 120.300 -0.052 0.000 2.665 100 Y HA 0.838 5.388 4.550 0.001 0.000 0.336 100 Y C -0.360 175.547 175.900 0.012 0.000 1.085 100 Y CA -1.428 56.657 58.100 -0.025 0.000 1.096 100 Y CB 1.347 39.800 38.460 -0.012 0.000 1.301 100 Y HN 0.612 nan 8.280 nan 0.000 0.493 101 N N -0.889 117.931 118.700 0.199 0.000 2.966 101 N HA 0.126 4.867 4.740 0.003 0.000 0.314 101 N C 0.303 175.937 175.510 0.208 0.000 1.397 101 N CA -0.428 52.686 53.050 0.108 0.000 0.776 101 N CB 0.397 38.917 38.487 0.055 0.000 1.576 101 N HN 0.871 nan 8.380 nan 0.000 0.592 102 E N -0.390 119.883 120.200 0.122 0.000 2.463 102 E HA -0.147 4.205 4.350 0.003 0.000 0.201 102 E C 0.029 176.682 176.600 0.088 0.000 1.045 102 E CA 1.104 57.570 56.400 0.109 0.000 0.872 102 E CB -0.188 29.552 29.700 0.065 0.000 0.797 102 E HN 0.453 nan 8.360 nan 0.000 0.538 103 K N 0.207 120.657 120.400 0.084 0.000 2.358 103 K HA 0.254 4.576 4.320 0.003 0.000 0.197 103 K C 0.004 176.634 176.600 0.050 0.000 1.025 103 K CA 0.042 56.362 56.287 0.055 0.000 1.104 103 K CB 0.673 33.198 32.500 0.042 0.000 0.855 103 K HN 0.090 nan 8.250 nan 0.000 0.531 104 I N 1.169 121.785 120.570 0.076 0.000 2.474 104 I HA 0.257 4.429 4.170 0.003 0.000 0.294 104 I C -0.129 175.955 176.117 -0.055 0.000 1.005 104 I CA -1.094 60.218 61.300 0.021 0.000 1.113 104 I CB 1.540 39.563 38.000 0.037 0.000 1.289 104 I HN -0.039 nan 8.210 nan 0.000 0.436 105 Q N 7.002 126.743 119.800 -0.099 0.000 2.286 105 Q HA 0.194 4.536 4.340 0.003 0.000 0.267 105 Q C -1.717 174.107 176.000 -0.294 0.000 1.028 105 Q CA -1.584 54.141 55.803 -0.130 0.000 0.901 105 Q CB 1.430 30.117 28.738 -0.084 0.000 1.183 105 Q HN 0.303 nan 8.270 nan 0.000 0.392 106 P HA -0.136 nan 4.420 nan 0.000 0.216 106 P C 0.935 178.057 177.300 -0.296 0.000 1.150 106 P CA 1.555 64.293 63.100 -0.602 0.000 0.843 106 P CB 0.197 31.727 31.700 -0.285 0.000 0.787 107 G N -1.151 107.560 108.800 -0.149 0.000 2.422 107 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 107 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 107 G C 1.489 176.350 174.900 -0.065 0.000 1.146 107 G CA 1.322 46.380 45.100 -0.070 0.000 0.769 107 G HN 0.189 nan 8.290 nan 0.000 0.547 108 T N 1.322 115.819 114.554 -0.094 0.000 2.821 108 T HA 0.080 4.432 4.350 0.003 0.000 0.267 108 T C 2.787 177.443 174.700 -0.073 0.000 1.046 108 T CA 1.386 63.443 62.100 -0.071 0.000 1.139 108 T CB -0.230 68.593 68.868 -0.075 0.000 0.871 108 T HN 0.360 nan 8.240 nan 0.000 0.454 109 A N 1.121 123.859 122.820 -0.136 0.000 1.929 109 A HA 0.344 4.666 4.320 0.003 0.000 0.216 109 A C 2.573 180.133 177.584 -0.039 0.000 1.176 109 A CA 1.473 53.449 52.037 -0.102 0.000 0.628 109 A CB -0.861 18.019 19.000 -0.200 0.000 0.816 109 A HN 0.475 nan 8.150 nan 0.000 0.444 110 A N 0.395 123.205 122.820 -0.016 0.000 1.930 110 A HA -0.179 4.143 4.320 0.003 0.000 0.217 110 A C 1.930 179.544 177.584 0.050 0.000 1.175 110 A CA 1.952 54.031 52.037 0.070 0.000 0.627 110 A CB -0.723 18.400 19.000 0.204 0.000 0.815 110 A HN 0.596 nan 8.150 nan 0.000 0.443 111 N N 0.130 118.845 118.700 0.025 0.000 2.043 111 N HA -0.158 4.584 4.740 0.003 0.000 0.193 111 N C 1.485 177.007 175.510 0.020 0.000 1.037 111 N CA 2.132 55.196 53.050 0.023 0.000 0.851 111 N CB -0.336 38.156 38.487 0.007 0.000 1.027 111 N HN 0.168 nan 8.380 nan 0.000 0.422 112 V N -0.336 119.584 119.914 0.010 0.000 2.270 112 V HA -0.172 3.949 4.120 0.003 0.000 0.245 112 V C 2.331 178.435 176.094 0.017 0.000 1.043 112 V CA 1.491 63.798 62.300 0.012 0.000 1.014 112 V CB -0.576 31.252 31.823 0.007 0.000 0.645 112 V HN 0.185 nan 8.190 nan 0.000 0.447 113 V N -0.154 119.765 119.914 0.009 0.000 2.237 113 V HA -0.224 3.897 4.120 0.003 0.000 0.245 113 V C 2.558 178.654 176.094 0.004 0.000 1.046 113 V CA 1.964 64.263 62.300 -0.002 0.000 1.007 113 V CB -0.755 31.049 31.823 -0.032 0.000 0.638 113 V HN 0.545 nan 8.190 nan 0.000 0.445 114 E N 0.211 120.420 120.200 0.014 0.000 2.160 114 E HA -0.239 4.112 4.350 0.003 0.000 0.195 114 E C 2.191 178.817 176.600 0.043 0.000 0.991 114 E CA 1.228 57.647 56.400 0.032 0.000 0.810 114 E CB -0.176 29.563 29.700 0.066 0.000 0.742 114 E HN 0.599 nan 8.360 nan 0.000 0.466 115 K N 0.267 120.695 120.400 0.047 0.000 2.262 115 K HA 0.088 4.410 4.320 0.003 0.000 0.200 115 K C 2.206 178.862 176.600 0.093 0.000 1.049 115 K CA 0.027 56.353 56.287 0.066 0.000 0.979 115 K CB 0.146 32.678 32.500 0.055 0.000 0.773 115 K HN 0.074 nan 8.250 nan 0.000 0.474 116 L N 0.736 122.002 121.223 0.071 0.000 2.109 116 L HA -0.089 4.253 4.340 0.003 0.000 0.207 116 L C 2.271 179.210 176.870 0.115 0.000 1.086 116 L CA 1.059 55.955 54.840 0.094 0.000 0.760 116 L CB -0.378 41.715 42.059 0.057 0.000 0.910 116 L HN 0.132 nan 8.230 nan 0.000 0.437 117 A N -0.146 122.707 122.820 0.055 0.000 1.883 117 A HA -0.261 4.060 4.320 0.003 0.000 0.217 117 A C 1.832 179.450 177.584 0.057 0.000 1.186 117 A CA 2.004 54.057 52.037 0.025 0.000 0.624 117 A CB -0.619 18.371 19.000 -0.017 0.000 0.822 117 A HN 0.455 nan 8.150 nan 0.000 0.444 118 D N -1.860 118.584 120.400 0.074 0.000 2.144 118 D HA -0.156 4.486 4.640 0.003 0.000 0.199 118 D C 1.645 178.005 176.300 0.100 0.000 0.984 118 D CA 1.484 55.526 54.000 0.071 0.000 0.834 118 D CB -0.370 40.474 40.800 0.072 0.000 0.955 118 D HN 0.645 nan 8.370 nan 0.000 0.465 119 Y N 1.178 121.500 120.300 0.037 0.000 2.200 119 Y HA -0.121 4.431 4.550 0.003 0.000 0.290 119 Y C 2.181 178.135 175.900 0.089 0.000 1.137 119 Y CA 1.273 59.410 58.100 0.062 0.000 1.163 119 Y CB -0.223 38.283 38.460 0.077 0.000 0.988 119 Y HN -0.104 nan 8.280 nan 0.000 0.518 120 L N -0.555 120.780 121.223 0.187 0.000 2.109 120 L HA -0.166 4.176 4.340 0.003 0.000 0.207 120 L C 2.309 179.249 176.870 0.117 0.000 1.086 120 L CA 1.043 56.015 54.840 0.221 0.000 0.760 120 L CB -0.510 41.699 42.059 0.251 0.000 0.910 120 L HN 0.227 nan 8.230 nan 0.000 0.437 121 I N 0.271 120.866 120.570 0.041 0.000 2.264 121 I HA -0.223 3.949 4.170 0.003 0.000 0.248 121 I C 2.586 178.653 176.117 -0.084 0.000 1.111 121 I CA 1.484 62.773 61.300 -0.018 0.000 1.382 121 I CB -0.773 37.212 38.000 -0.025 0.000 1.060 121 I HN 0.284 nan 8.210 nan 0.000 0.418 122 G N -0.159 108.579 108.800 -0.103 0.000 2.448 122 G HA2 -0.190 3.772 3.960 0.003 0.000 0.219 122 G HA3 -0.190 3.772 3.960 0.003 0.000 0.219 122 G C 1.511 176.285 174.900 -0.211 0.000 1.127 122 G CA 0.331 45.341 45.100 -0.151 0.000 0.766 122 G HN 0.313 nan 8.290 nan 0.000 0.552 123 Q N -0.176 119.475 119.800 -0.249 0.000 2.403 123 Q HA 0.168 4.509 4.340 0.003 0.000 0.203 123 Q C 1.601 177.250 176.000 -0.584 0.000 0.932 123 Q CA 0.641 56.256 55.803 -0.313 0.000 0.945 123 Q CB 0.497 29.172 28.738 -0.106 0.000 1.045 123 Q HN 0.559 nan 8.270 nan 0.000 0.511 124 G N 0.577 109.106 108.800 -0.452 0.000 2.130 124 G HA2 -0.226 3.736 3.960 0.003 0.000 0.216 124 G HA3 -0.226 3.736 3.960 0.003 0.000 0.216 124 G C -0.254 174.342 174.900 -0.506 0.000 0.999 124 G CA -0.146 44.684 45.100 -0.451 0.000 0.686 124 G HN 0.212 nan 8.290 nan 0.000 0.515 125 F N 0.000 119.983 119.950 0.055 0.000 2.286 125 F HA 0.000 4.529 4.527 0.003 0.000 0.279 125 F CA 0.000 58.063 58.000 0.105 0.000 1.383 125 F CB 0.000 39.151 39.000 0.252 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574