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 1nqb_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMHWVKQRP GRGLEWIGRI DATA SEQUENCE DPNSGGTKYN EKFKSKATLT VDKPSSTAYM QLSSLTSEDS AVYYcARYDY DATA SEQUENCE YGSSYFDYWG QGTTVTVSSD IELTQTPLSL PVSLGDQASI ScRSSQSIVH DATA SEQUENCE SNGNTYLEWY LQKPGQSPKL LIYKVSNRFS GVPDRFSGSG SGTDFTLKIS DATA SEQUENCE RVEAEDLGVY YcFQGSHVPY TFGGGTKLEI KR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.988 176.094 -0.177 0.000 1.182 2 V CA 0.000 62.110 62.300 -0.316 0.000 1.235 2 V CB 0.000 31.192 31.823 -1.052 0.000 1.184 3 Q N 0.141 119.920 119.800 -0.035 0.000 2.340 3 Q HA 0.824 5.166 4.340 0.004 0.000 0.276 3 Q C -2.278 173.759 176.000 0.062 0.000 1.048 3 Q CA -0.595 55.224 55.803 0.026 0.000 0.832 3 Q CB 2.240 30.992 28.738 0.024 0.000 1.373 3 Q HN 0.813 nan 8.270 nan 0.000 0.409 4 L N 3.643 124.915 121.223 0.081 0.000 2.345 4 L HA 0.469 4.811 4.340 0.004 0.000 0.274 4 L C -0.822 176.083 176.870 0.058 0.000 0.999 4 L CA -0.518 54.365 54.840 0.072 0.000 0.849 4 L CB 1.812 43.922 42.059 0.084 0.000 1.220 4 L HN 0.591 nan 8.230 nan 0.000 0.422 5 Q N 3.318 123.135 119.800 0.028 0.000 2.314 5 Q HA 0.402 4.745 4.340 0.004 0.000 0.259 5 Q C -0.880 175.137 176.000 0.030 0.000 0.951 5 Q CA -0.420 55.402 55.803 0.031 0.000 0.909 5 Q CB 2.381 31.128 28.738 0.015 0.000 1.236 5 Q HN 0.515 nan 8.270 nan 0.000 0.444 6 Q N 0.715 120.547 119.800 0.054 0.000 2.215 6 Q HA 0.392 4.734 4.340 0.004 0.000 0.256 6 Q C -0.217 175.825 176.000 0.070 0.000 0.972 6 Q CA -0.651 55.195 55.803 0.072 0.000 0.889 6 Q CB 1.651 30.448 28.738 0.098 0.000 1.281 6 Q HN 0.703 nan 8.270 nan 0.000 0.456 7 S N -0.090 115.662 115.700 0.086 0.000 2.589 7 S HA 0.374 4.847 4.470 0.004 0.000 0.265 7 S C 0.536 175.173 174.600 0.062 0.000 1.342 7 S CA -0.586 57.657 58.200 0.071 0.000 1.005 7 S CB 0.511 63.761 63.200 0.083 0.000 0.909 7 S HN 0.709 nan 8.310 nan 0.000 0.555 8 G N -0.238 108.591 108.800 0.048 0.000 2.634 8 G HA2 0.492 4.455 3.960 0.004 0.000 0.255 8 G HA3 0.492 4.455 3.960 0.004 0.000 0.255 8 G C 0.259 175.181 174.900 0.037 0.000 1.205 8 G CA -0.495 44.628 45.100 0.038 0.000 0.884 8 G HN 1.230 nan 8.290 nan 0.000 0.549 9 A N 0.109 122.947 122.820 0.030 0.000 2.555 9 A HA 0.411 4.734 4.320 0.004 0.000 0.233 9 A C 0.366 177.964 177.584 0.024 0.000 1.060 9 A CA 0.354 52.408 52.037 0.028 0.000 0.759 9 A CB 0.165 19.178 19.000 0.021 0.000 0.995 9 A HN 0.553 nan 8.150 nan 0.000 0.506 10 E N 1.126 121.341 120.200 0.026 0.000 2.222 10 E HA 0.547 4.900 4.350 0.004 0.000 0.267 10 E C -1.365 175.244 176.600 0.015 0.000 0.884 10 E CA -0.392 56.018 56.400 0.016 0.000 0.764 10 E CB 1.883 31.589 29.700 0.010 0.000 1.169 10 E HN 0.555 nan 8.360 nan 0.000 0.413 11 L N 2.639 123.866 121.223 0.006 0.000 2.372 11 L HA 0.487 4.829 4.340 0.004 0.000 0.273 11 L C -0.223 176.645 176.870 -0.004 0.000 0.989 11 L CA -0.942 53.899 54.840 0.002 0.000 0.841 11 L CB 1.472 43.529 42.059 -0.003 0.000 1.225 11 L HN 0.304 nan 8.230 nan 0.000 0.414 12 V N 0.055 119.967 119.914 -0.003 0.000 3.160 12 V HA 0.640 4.763 4.120 0.004 0.000 0.310 12 V C -0.672 175.415 176.094 -0.010 0.000 1.181 12 V CA -1.079 61.215 62.300 -0.009 0.000 1.047 12 V CB 2.277 34.093 31.823 -0.011 0.000 1.068 12 V HN 0.578 nan 8.190 nan 0.000 0.441 13 K N 0.784 121.175 120.400 -0.015 0.000 2.139 13 K HA 0.615 4.938 4.320 0.004 0.000 0.243 13 K C -2.759 173.832 176.600 -0.016 0.000 0.983 13 K CA -1.906 54.370 56.287 -0.018 0.000 0.890 13 K CB 1.452 33.937 32.500 -0.024 0.000 1.090 13 K HN 0.497 nan 8.250 nan 0.000 0.445 14 P HA -0.070 nan 4.420 nan 0.000 0.265 14 P C 0.498 177.787 177.300 -0.018 0.000 1.187 14 P CA 1.033 64.126 63.100 -0.013 0.000 0.766 14 P CB 0.432 32.124 31.700 -0.013 0.000 0.820 15 G N 1.009 109.799 108.800 -0.016 0.000 2.241 15 G HA2 -0.184 3.778 3.960 0.004 0.000 0.244 15 G HA3 -0.184 3.778 3.960 0.004 0.000 0.244 15 G C 0.519 175.404 174.900 -0.025 0.000 0.998 15 G CA 0.059 45.147 45.100 -0.021 0.000 0.621 15 G HN 0.848 nan 8.290 nan 0.000 0.519 16 A N -0.129 122.677 122.820 -0.024 0.000 2.327 16 A HA 0.789 5.112 4.320 0.004 0.000 0.255 16 A C 0.664 178.227 177.584 -0.035 0.000 1.099 16 A CA 1.128 53.148 52.037 -0.028 0.000 0.801 16 A CB 0.634 19.619 19.000 -0.025 0.000 1.062 16 A HN 1.111 nan 8.150 nan 0.000 0.496 17 S N -1.740 113.934 115.700 -0.042 0.000 2.568 17 S HA 0.686 5.158 4.470 0.004 0.000 0.293 17 S C -1.081 173.482 174.600 -0.062 0.000 1.089 17 S CA -0.474 57.692 58.200 -0.057 0.000 0.945 17 S CB 1.720 64.885 63.200 -0.058 0.000 1.077 17 S HN 1.245 nan 8.310 nan 0.000 0.485 18 V N 1.952 121.815 119.914 -0.084 0.000 3.048 18 V HA 0.628 4.750 4.120 0.004 0.000 0.303 18 V C -1.659 174.368 176.094 -0.111 0.000 1.214 18 V CA -0.713 61.536 62.300 -0.085 0.000 0.984 18 V CB 2.209 33.982 31.823 -0.083 0.000 1.054 18 V HN 0.834 nan 8.190 nan 0.000 0.430 19 K N 5.755 126.106 120.400 -0.081 0.000 2.394 19 K HA 0.689 5.012 4.320 0.004 0.000 0.260 19 K C -1.348 175.241 176.600 -0.020 0.000 0.967 19 K CA -0.572 55.671 56.287 -0.073 0.000 0.855 19 K CB 1.221 33.686 32.500 -0.059 0.000 1.101 19 K HN 0.691 nan 8.250 nan 0.000 0.433 20 L N 2.641 123.828 121.223 -0.060 0.000 2.360 20 L HA 0.514 4.856 4.340 0.004 0.000 0.271 20 L C 0.108 177.075 176.870 0.162 0.000 1.057 20 L CA -0.847 54.009 54.840 0.028 0.000 0.803 20 L CB 1.716 43.760 42.059 -0.026 0.000 1.207 20 L HN 0.714 nan 8.230 nan 0.000 0.445 21 S N 0.111 115.943 115.700 0.220 0.000 2.599 21 S HA 0.630 5.103 4.470 0.004 0.000 0.294 21 S C -0.915 173.788 174.600 0.172 0.000 1.094 21 S CA -0.810 57.467 58.200 0.127 0.000 0.931 21 S CB 2.012 65.225 63.200 0.022 0.000 1.093 21 S HN 0.744 nan 8.310 nan 0.000 0.488 22 c N 2.708 121.336 118.600 0.046 0.000 2.660 22 c HA 0.612 5.184 4.570 0.004 0.000 0.336 22 c C -0.562 173.475 174.090 -0.088 0.000 1.058 22 c CA -0.506 55.819 56.329 -0.007 0.000 1.368 22 c CB -0.345 42.096 42.510 -0.115 0.000 1.884 22 c HN 1.076 nan 8.230 nan 0.000 0.454 23 K N 4.229 124.572 120.400 -0.094 0.000 2.201 23 K HA 0.732 5.054 4.320 0.004 0.000 0.278 23 K C -0.045 176.493 176.600 -0.104 0.000 1.027 23 K CA -0.043 56.154 56.287 -0.150 0.000 0.909 23 K CB 1.235 33.658 32.500 -0.130 0.000 1.062 23 K HN 0.845 nan 8.250 nan 0.000 0.465 24 A N 2.494 125.211 122.820 -0.171 0.000 2.325 24 A HA 0.622 4.944 4.320 0.004 0.000 0.333 24 A C -0.917 176.545 177.584 -0.203 0.000 1.155 24 A CA -0.550 51.430 52.037 -0.095 0.000 0.814 24 A CB 1.084 20.100 19.000 0.028 0.000 1.206 24 A HN 0.809 nan 8.150 nan 0.000 0.482 25 S N -0.216 115.407 115.700 -0.127 0.000 2.570 25 S HA 0.717 5.190 4.470 0.004 0.000 0.270 25 S C 0.340 174.911 174.600 -0.047 0.000 1.149 25 S CA 0.170 58.288 58.200 -0.137 0.000 0.837 25 S CB 1.135 64.285 63.200 -0.082 0.000 1.124 25 S HN 2.638 nan 8.310 nan 0.000 0.465 26 G N 0.091 108.860 108.800 -0.053 0.000 2.175 26 G HA2 -0.085 3.878 3.960 0.004 0.000 0.244 26 G HA3 -0.085 3.878 3.960 0.004 0.000 0.244 26 G C -0.280 174.679 174.900 0.098 0.000 0.982 26 G CA 0.924 46.031 45.100 0.012 0.000 0.641 26 G HN 2.183 nan 8.290 nan 0.000 0.527 27 Y N -2.528 117.728 120.300 -0.072 0.000 2.750 27 Y HA 0.696 5.248 4.550 0.004 0.000 0.335 27 Y C -0.171 175.768 175.900 0.066 0.000 1.252 27 Y CA -0.849 57.228 58.100 -0.037 0.000 1.064 27 Y CB 0.289 38.655 38.460 -0.156 0.000 1.321 27 Y HN 0.140 nan 8.280 nan 0.000 0.451 28 T N 3.679 118.360 114.554 0.212 0.000 2.776 28 T HA 0.088 4.441 4.350 0.004 0.000 0.292 28 T C 0.584 175.423 174.700 0.233 0.000 0.921 28 T CA -0.083 62.112 62.100 0.159 0.000 1.038 28 T CB -0.320 68.670 68.868 0.204 0.000 0.910 28 T HN 0.618 nan 8.240 nan 0.000 0.536 29 F N 4.126 123.957 119.950 -0.199 0.000 2.085 29 F HA -0.257 4.273 4.527 0.004 0.000 0.299 29 F C 2.527 178.442 175.800 0.191 0.000 1.096 29 F CA 2.337 60.270 58.000 -0.112 0.000 1.227 29 F CB -0.736 38.175 39.000 -0.149 0.000 0.983 29 F HN 0.599 nan 8.300 nan 0.000 0.482 30 T N -3.378 111.246 114.554 0.118 0.000 3.113 30 T HA -0.031 4.322 4.350 0.004 0.000 0.263 30 T C 1.784 176.553 174.700 0.114 0.000 1.143 30 T CA 1.019 63.136 62.100 0.029 0.000 1.090 30 T CB -0.515 68.408 68.868 0.091 0.000 0.922 30 T HN 0.228 nan 8.240 nan 0.000 0.521 31 S N 0.134 115.980 115.700 0.244 0.000 2.575 31 S HA 0.302 4.775 4.470 0.004 0.000 0.215 31 S C -0.618 173.980 174.600 -0.003 0.000 0.966 31 S CA -0.362 57.956 58.200 0.197 0.000 0.911 31 S CB -0.170 63.215 63.200 0.308 0.000 0.780 31 S HN 0.621 nan 8.310 nan 0.000 0.514 32 Y N -0.854 119.559 120.300 0.188 0.000 2.553 32 Y HA 0.475 5.027 4.550 0.004 0.000 0.347 32 Y C -0.582 175.469 175.900 0.252 0.000 1.019 32 Y CA -1.748 56.432 58.100 0.134 0.000 1.032 32 Y CB 0.657 39.182 38.460 0.108 0.000 1.284 32 Y HN 0.069 nan 8.280 nan 0.000 0.466 33 W N 2.335 123.746 121.300 0.185 0.000 2.253 33 W HA 0.575 5.237 4.660 0.004 0.000 0.348 33 W C -0.293 176.297 176.519 0.119 0.000 1.229 33 W CA -1.378 56.031 57.345 0.105 0.000 1.335 33 W CB 0.740 30.288 29.460 0.148 0.000 1.165 33 W HN 0.321 nan 8.180 nan 0.000 0.631 34 M N 2.013 121.732 119.600 0.198 0.000 2.321 34 M HA 0.340 4.823 4.480 0.004 0.000 0.315 34 M C -0.869 175.432 176.300 0.001 0.000 1.052 34 M CA -0.105 55.262 55.300 0.112 0.000 0.936 34 M CB 1.190 33.833 32.600 0.071 0.000 1.639 34 M HN 0.340 nan 8.290 nan 0.000 0.433 35 H N 2.042 121.155 119.070 0.072 0.000 2.616 35 H HA 0.476 5.035 4.556 0.003 0.000 0.353 35 H C -1.573 173.677 175.328 -0.130 0.000 1.170 35 H CA -0.242 55.901 56.048 0.158 0.000 1.212 35 H CB 1.428 31.462 29.762 0.454 0.000 1.653 35 H HN 0.710 nan 8.280 nan 0.000 0.537 36 W N 0.846 122.201 121.300 0.091 0.000 2.739 36 W HA 0.475 5.138 4.660 0.004 0.000 0.331 36 W C -0.885 175.608 176.519 -0.044 0.000 1.049 36 W CA -0.440 56.906 57.345 0.001 0.000 1.234 36 W CB 1.623 31.057 29.460 -0.044 0.000 1.404 36 W HN 0.132 nan 8.180 nan 0.000 0.477 37 V N 3.013 123.053 119.914 0.209 0.000 2.735 37 V HA 0.493 4.616 4.120 0.004 0.000 0.310 37 V C -0.463 175.751 176.094 0.199 0.000 1.061 37 V CA -1.523 60.869 62.300 0.154 0.000 0.913 37 V CB 1.932 33.808 31.823 0.087 0.000 1.005 37 V HN 0.420 nan 8.190 nan 0.000 0.428 38 K N 3.094 123.520 120.400 0.044 0.000 2.207 38 K HA 0.661 4.983 4.320 0.004 0.000 0.255 38 K C -0.968 175.593 176.600 -0.064 0.000 0.941 38 K CA -0.596 55.589 56.287 -0.170 0.000 0.825 38 K CB 1.768 34.117 32.500 -0.252 0.000 1.119 38 K HN 0.765 nan 8.250 nan 0.000 0.430 39 Q N 4.212 123.923 119.800 -0.149 0.000 2.337 39 Q HA 0.262 4.604 4.340 0.004 0.000 0.260 39 Q C -1.285 174.661 176.000 -0.091 0.000 0.982 39 Q CA -0.680 55.106 55.803 -0.027 0.000 0.734 39 Q CB 1.256 30.063 28.738 0.116 0.000 1.272 39 Q HN 0.574 nan 8.270 nan 0.000 0.461 40 R N 3.209 123.682 120.500 -0.045 0.000 2.582 40 R HA 0.301 4.644 4.340 0.004 0.000 0.271 40 R C -2.278 174.015 176.300 -0.013 0.000 1.078 40 R CA -1.689 54.391 56.100 -0.034 0.000 1.127 40 R CB 0.260 30.563 30.300 0.005 0.000 1.038 40 R HN 0.437 nan 8.270 nan 0.000 0.500 41 P HA -0.052 nan 4.420 nan 0.000 0.256 41 P C 0.136 177.439 177.300 0.007 0.000 1.189 41 P CA 1.117 64.216 63.100 -0.001 0.000 0.808 41 P CB 0.181 31.882 31.700 0.002 0.000 0.793 42 G N 3.501 112.306 108.800 0.008 0.000 2.283 42 G HA2 -0.336 3.627 3.960 0.004 0.000 0.280 42 G HA3 -0.336 3.627 3.960 0.004 0.000 0.280 42 G C 0.947 175.855 174.900 0.014 0.000 1.029 42 G CA 0.265 45.371 45.100 0.010 0.000 0.840 42 G HN 0.515 nan 8.290 nan 0.000 0.505 43 R N -0.924 119.587 120.500 0.018 0.000 2.310 43 R HA 0.514 4.856 4.340 0.004 0.000 0.199 43 R C 1.286 177.606 176.300 0.034 0.000 0.891 43 R CA 0.706 56.821 56.100 0.026 0.000 1.060 43 R CB 0.832 31.150 30.300 0.030 0.000 1.188 43 R HN 1.355 nan 8.270 nan 0.000 0.607 44 G N 0.321 109.142 108.800 0.036 0.000 2.351 44 G HA2 0.048 4.010 3.960 0.004 0.000 0.353 44 G HA3 0.048 4.010 3.960 0.004 0.000 0.353 44 G C -1.652 173.286 174.900 0.064 0.000 1.358 44 G CA -1.110 44.018 45.100 0.047 0.000 0.995 44 G HN -0.038 nan 8.290 nan 0.000 0.611 45 L N 0.289 121.559 121.223 0.079 0.000 2.343 45 L HA 0.741 5.083 4.340 0.004 0.000 0.275 45 L C 0.350 177.308 176.870 0.146 0.000 1.056 45 L CA -0.680 54.226 54.840 0.109 0.000 0.804 45 L CB 1.688 43.813 42.059 0.111 0.000 1.203 45 L HN 0.626 nan 8.230 nan 0.000 0.440 46 E N 0.993 121.292 120.200 0.164 0.000 2.314 46 E HA 0.182 4.535 4.350 0.004 0.000 0.272 46 E C -1.832 174.910 176.600 0.235 0.000 0.884 46 E CA -0.762 55.775 56.400 0.228 0.000 0.753 46 E CB 2.654 32.517 29.700 0.270 0.000 1.213 46 E HN 0.428 nan 8.360 nan 0.000 0.432 47 W N 4.645 126.026 121.300 0.136 0.000 2.322 47 W HA 0.337 4.999 4.660 0.002 0.000 0.307 47 W C -0.207 176.379 176.519 0.110 0.000 1.220 47 W CA -0.216 57.209 57.345 0.133 0.000 1.210 47 W CB 0.396 29.969 29.460 0.189 0.000 1.223 47 W HN 0.633 nan 8.180 nan 0.000 0.511 48 I N 4.536 124.751 120.570 -0.592 0.000 2.512 48 I HA 0.342 4.515 4.170 0.004 0.000 0.247 48 I C 1.432 176.967 176.117 -0.971 0.000 1.094 48 I CA 1.020 61.898 61.300 -0.704 0.000 1.427 48 I CB -0.407 37.303 38.000 -0.483 0.000 1.149 48 I HN 0.587 nan 8.210 nan 0.000 0.438 49 G N 0.429 108.481 108.800 -1.246 0.000 2.317 49 G HA2 0.489 4.452 3.960 0.004 0.000 0.293 49 G HA3 0.489 4.452 3.960 0.004 0.000 0.293 49 G C -1.717 172.989 174.900 -0.324 0.000 1.287 49 G CA -0.764 43.692 45.100 -1.073 0.000 0.850 49 G HN 0.280 nan 8.290 nan 0.000 0.515 50 R N -1.366 118.988 120.500 -0.244 0.000 2.764 50 R HA 0.873 5.215 4.340 0.004 0.000 0.270 50 R C -1.552 174.549 176.300 -0.331 0.000 1.014 50 R CA -0.888 55.071 56.100 -0.235 0.000 0.904 50 R CB 1.455 31.464 30.300 -0.484 0.000 1.236 50 R HN 1.140 nan 8.270 nan 0.000 0.466 51 I N 0.606 121.006 120.570 -0.284 0.000 2.769 51 I HA 0.424 4.596 4.170 0.004 0.000 0.298 51 I C -1.522 174.357 176.117 -0.397 0.000 1.128 51 I CA -0.887 60.232 61.300 -0.301 0.000 1.031 51 I CB 2.470 40.400 38.000 -0.116 0.000 1.235 51 I HN 0.896 nan 8.210 nan 0.000 0.423 52 D N 7.717 127.801 120.400 -0.526 0.000 2.317 52 D HA 0.410 5.052 4.640 0.004 0.000 0.234 52 D C -2.131 174.042 176.300 -0.210 0.000 1.112 52 D CA -2.380 51.302 54.000 -0.531 0.000 0.840 52 D CB 2.036 42.425 40.800 -0.684 0.000 1.078 52 D HN 0.186 nan 8.370 nan 0.000 0.486 53 P HA -0.064 nan 4.420 nan 0.000 0.221 53 P C 0.913 178.169 177.300 -0.073 0.000 1.150 53 P CA 0.584 63.567 63.100 -0.196 0.000 0.800 53 P CB 0.295 31.605 31.700 -0.650 0.000 0.787 54 N N -0.384 118.298 118.700 -0.030 0.000 2.062 54 N HA -0.127 4.615 4.740 0.004 0.000 0.191 54 N C 1.597 177.118 175.510 0.018 0.000 1.042 54 N CA 2.202 55.266 53.050 0.022 0.000 0.845 54 N CB -0.473 38.048 38.487 0.056 0.000 1.024 54 N HN 0.032 nan 8.380 nan 0.000 0.424 55 S N -2.551 113.147 115.700 -0.003 0.000 2.502 55 S HA 0.324 4.796 4.470 0.004 0.000 0.215 55 S C 1.429 176.013 174.600 -0.027 0.000 1.009 55 S CA 0.527 58.722 58.200 -0.008 0.000 0.908 55 S CB 0.359 63.555 63.200 -0.006 0.000 0.801 55 S HN 0.573 nan 8.310 nan 0.000 0.505 56 G N 0.765 109.530 108.800 -0.057 0.000 2.157 56 G HA2 -0.084 3.878 3.960 0.004 0.000 0.239 56 G HA3 -0.084 3.878 3.960 0.004 0.000 0.239 56 G C 0.413 175.260 174.900 -0.088 0.000 0.982 56 G CA -0.208 44.860 45.100 -0.053 0.000 0.650 56 G HN 1.072 nan 8.290 nan 0.000 0.527 57 G N 0.074 108.788 108.800 -0.142 0.000 2.483 57 G HA2 0.654 4.616 3.960 0.004 0.000 0.248 57 G HA3 0.654 4.616 3.960 0.004 0.000 0.248 57 G C 0.337 175.095 174.900 -0.237 0.000 1.248 57 G CA 1.113 46.116 45.100 -0.162 0.000 0.838 57 G HN 1.430 nan 8.290 nan 0.000 0.566 58 T N -1.536 112.915 114.554 -0.171 0.000 2.901 58 T HA 0.735 5.088 4.350 0.004 0.000 0.293 58 T C -0.755 173.842 174.700 -0.172 0.000 1.084 58 T CA -1.048 60.909 62.100 -0.238 0.000 1.008 58 T CB 2.561 71.306 68.868 -0.205 0.000 1.170 58 T HN 0.590 nan 8.240 nan 0.000 0.509 59 K N 1.050 121.293 120.400 -0.262 0.000 2.553 59 K HA 0.530 4.852 4.320 0.004 0.000 0.250 59 K C -2.015 174.494 176.600 -0.152 0.000 0.953 59 K CA -0.736 55.533 56.287 -0.028 0.000 0.800 59 K CB 1.568 34.139 32.500 0.118 0.000 1.243 59 K HN 0.709 nan 8.250 nan 0.000 0.435 60 Y N 0.987 121.318 120.300 0.052 0.000 2.509 60 Y HA 0.317 4.869 4.550 0.004 0.000 0.341 60 Y C 0.385 176.287 175.900 0.003 0.000 1.038 60 Y CA -0.973 57.078 58.100 -0.080 0.000 1.089 60 Y CB 1.387 39.820 38.460 -0.045 0.000 1.241 60 Y HN 0.533 nan 8.280 nan 0.000 0.468 61 N N 1.810 120.532 118.700 0.037 0.000 2.442 61 N HA -0.030 4.713 4.740 0.004 0.000 0.265 61 N C 0.868 176.526 175.510 0.246 0.000 1.138 61 N CA 0.248 53.452 53.050 0.256 0.000 0.956 61 N CB 1.132 39.811 38.487 0.320 0.000 1.067 61 N HN 0.792 nan 8.380 nan 0.000 0.474 62 E N 3.603 123.923 120.200 0.200 0.000 2.147 62 E HA -0.265 4.087 4.350 0.004 0.000 0.199 62 E C 1.428 178.041 176.600 0.022 0.000 1.005 62 E CA 1.602 58.063 56.400 0.102 0.000 0.810 62 E CB 0.037 29.788 29.700 0.083 0.000 0.736 62 E HN 0.739 nan 8.360 nan 0.000 0.460 63 K N -1.147 119.239 120.400 -0.023 0.000 2.147 63 K HA -0.139 4.184 4.320 0.004 0.000 0.205 63 K C 0.736 177.086 176.600 -0.417 0.000 1.049 63 K CA 1.338 57.468 56.287 -0.262 0.000 0.936 63 K CB -0.132 32.121 32.500 -0.412 0.000 0.722 63 K HN 0.185 nan 8.250 nan 0.000 0.446 64 F N 0.329 120.289 119.950 0.017 0.000 2.653 64 F HA 0.279 4.814 4.527 0.013 0.000 0.304 64 F C 1.672 177.436 175.800 -0.061 0.000 1.092 64 F CA -0.354 57.643 58.000 -0.004 0.000 1.279 64 F CB 0.387 39.396 39.000 0.015 0.000 1.044 64 F HN -0.117 nan 8.300 nan 0.000 0.564 65 K N 0.708 121.122 120.400 0.024 0.000 2.103 65 K HA -0.164 4.158 4.320 0.004 0.000 0.207 65 K C 2.079 178.553 176.600 -0.210 0.000 1.048 65 K CA 1.820 57.993 56.287 -0.189 0.000 0.930 65 K CB -0.042 32.361 32.500 -0.162 0.000 0.716 65 K HN 0.328 nan 8.250 nan 0.000 0.444 66 S N -0.111 115.521 115.700 -0.112 0.000 2.528 66 S HA -0.010 4.462 4.470 0.004 0.000 0.219 66 S C 1.670 176.228 174.600 -0.069 0.000 0.985 66 S CA 0.417 58.557 58.200 -0.100 0.000 0.914 66 S CB 0.291 63.445 63.200 -0.076 0.000 0.776 66 S HN 0.263 nan 8.310 nan 0.000 0.526 67 K N 1.323 121.709 120.400 -0.025 0.000 2.276 67 K HA 0.406 4.728 4.320 0.004 0.000 0.198 67 K C 0.412 177.001 176.600 -0.018 0.000 1.052 67 K CA 0.622 56.917 56.287 0.013 0.000 0.984 67 K CB 0.334 32.904 32.500 0.117 0.000 0.836 67 K HN 0.402 nan 8.250 nan 0.000 0.490 68 A N 0.485 123.291 122.820 -0.023 0.000 2.413 68 A HA 0.605 4.928 4.320 0.004 0.000 0.307 68 A C -1.180 176.374 177.584 -0.050 0.000 1.087 68 A CA -0.643 51.360 52.037 -0.057 0.000 0.750 68 A CB 1.950 20.922 19.000 -0.047 0.000 1.296 68 A HN 0.120 nan 8.150 nan 0.000 0.423 69 T N 2.070 116.595 114.554 -0.048 0.000 2.928 69 T HA 0.550 4.903 4.350 0.004 0.000 0.296 69 T C -0.744 173.953 174.700 -0.004 0.000 1.000 69 T CA -0.243 61.870 62.100 0.022 0.000 0.989 69 T CB 0.766 69.607 68.868 -0.044 0.000 1.005 69 T HN 0.492 nan 8.240 nan 0.000 0.442 70 L N 3.533 124.806 121.223 0.084 0.000 2.317 70 L HA 0.820 5.163 4.340 0.004 0.000 0.281 70 L C 0.598 177.499 176.870 0.052 0.000 1.024 70 L CA -0.774 54.051 54.840 -0.026 0.000 0.810 70 L CB 1.664 43.666 42.059 -0.094 0.000 1.240 70 L HN 0.821 nan 8.230 nan 0.000 0.427 71 T N -0.453 114.167 114.554 0.111 0.000 2.787 71 T HA 0.807 5.160 4.350 0.004 0.000 0.297 71 T C -0.568 174.311 174.700 0.299 0.000 1.221 71 T CA -0.743 61.454 62.100 0.163 0.000 1.006 71 T CB 2.051 70.991 68.868 0.121 0.000 1.328 71 T HN 0.538 nan 8.240 nan 0.000 0.509 72 V N -2.147 117.951 119.914 0.306 0.000 3.188 72 V HA 0.897 5.019 4.120 0.004 0.000 0.305 72 V C -2.018 174.297 176.094 0.367 0.000 1.232 72 V CA -1.020 61.523 62.300 0.404 0.000 1.043 72 V CB 1.933 33.999 31.823 0.404 0.000 1.068 72 V HN 1.185 nan 8.190 nan 0.000 0.439 73 D N 0.418 121.036 120.400 0.362 0.000 2.421 73 D HA 0.427 5.070 4.640 0.004 0.000 0.254 73 D C 0.734 177.130 176.300 0.159 0.000 1.238 73 D CA -0.477 53.668 54.000 0.243 0.000 0.919 73 D CB 1.774 42.736 40.800 0.271 0.000 1.152 73 D HN 0.615 nan 8.370 nan 0.000 0.552 74 K N 2.521 123.043 120.400 0.204 0.000 2.044 74 K HA -0.112 4.210 4.320 0.004 0.000 0.210 74 K C -0.863 175.772 176.600 0.059 0.000 1.049 74 K CA 1.451 57.859 56.287 0.202 0.000 0.927 74 K CB -0.719 31.896 32.500 0.192 0.000 0.713 74 K HN 0.390 nan 8.250 nan 0.000 0.443 75 P HA -0.180 nan 4.420 nan 0.000 0.216 75 P C 1.211 178.481 177.300 -0.051 0.000 1.153 75 P CA 1.727 64.829 63.100 0.002 0.000 0.858 75 P CB 0.037 31.745 31.700 0.015 0.000 0.789 76 S N -3.232 112.422 115.700 -0.077 0.000 2.556 76 S HA 0.142 4.614 4.470 0.004 0.000 0.216 76 S C 0.697 175.114 174.600 -0.305 0.000 0.970 76 S CA 0.075 58.196 58.200 -0.131 0.000 0.912 76 S CB -0.835 62.327 63.200 -0.064 0.000 0.790 76 S HN -0.033 nan 8.310 nan 0.000 0.504 77 S N 1.073 116.481 115.700 -0.487 0.000 3.631 77 S HA -0.123 4.349 4.470 0.004 0.000 0.366 77 S C -0.060 173.746 174.600 -1.324 0.000 0.993 77 S CA 0.949 58.423 58.200 -1.210 0.000 1.167 77 S CB -2.185 60.555 63.200 -0.767 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.401 115.452 114.554 -0.838 0.000 2.841 78 T HA 0.732 5.085 4.350 0.004 0.000 0.283 78 T C 0.062 174.601 174.700 -0.270 0.000 1.000 78 T CA 0.032 61.822 62.100 -0.518 0.000 0.977 78 T CB 1.907 70.510 68.868 -0.442 0.000 0.979 78 T HN 0.549 nan 8.240 nan 0.000 0.446 79 A N 2.672 125.419 122.820 -0.122 0.000 2.324 79 A HA 0.839 5.162 4.320 0.004 0.000 0.330 79 A C -1.518 176.063 177.584 -0.006 0.000 1.165 79 A CA -0.613 51.530 52.037 0.176 0.000 0.813 79 A CB 0.566 19.822 19.000 0.426 0.000 1.197 79 A HN 0.810 nan 8.150 nan 0.000 0.484 80 Y N 0.099 120.587 120.300 0.314 0.000 2.536 80 Y HA 0.683 5.235 4.550 0.003 0.000 0.347 80 Y C -0.038 175.688 175.900 -0.291 0.000 1.000 80 Y CA -0.715 57.429 58.100 0.073 0.000 1.051 80 Y CB 2.436 40.902 38.460 0.010 0.000 1.259 80 Y HN 0.690 nan 8.280 nan 0.000 0.468 81 M N 2.902 122.237 119.600 -0.443 0.000 2.165 81 M HA 0.390 4.873 4.480 0.004 0.000 0.283 81 M C -1.754 174.304 176.300 -0.403 0.000 0.978 81 M CA -0.733 54.137 55.300 -0.716 0.000 0.948 81 M CB 1.477 33.168 32.600 -1.515 0.000 1.599 81 M HN 0.757 nan 8.290 nan 0.000 0.450 82 Q N 4.630 124.271 119.800 -0.264 0.000 2.303 82 Q HA 0.635 4.977 4.340 0.004 0.000 0.257 82 Q C -2.048 173.834 176.000 -0.196 0.000 0.941 82 Q CA -0.146 55.542 55.803 -0.192 0.000 0.931 82 Q CB 1.169 29.828 28.738 -0.133 0.000 1.215 82 Q HN 0.835 nan 8.270 nan 0.000 0.437 83 L N 2.835 123.941 121.223 -0.196 0.000 2.329 83 L HA 0.703 5.046 4.340 0.004 0.000 0.279 83 L C -0.262 176.542 176.870 -0.109 0.000 1.014 83 L CA -0.772 53.968 54.840 -0.167 0.000 0.814 83 L CB 1.917 43.837 42.059 -0.231 0.000 1.257 83 L HN 0.819 nan 8.230 nan 0.000 0.424 84 S N -0.497 115.157 115.700 -0.076 0.000 2.634 84 S HA 0.527 5.000 4.470 0.004 0.000 0.296 84 S C -0.006 174.571 174.600 -0.038 0.000 1.104 84 S CA -0.683 57.482 58.200 -0.058 0.000 0.920 84 S CB 1.778 64.942 63.200 -0.059 0.000 1.111 84 S HN 0.577 nan 8.310 nan 0.000 0.493 85 S N 0.248 115.928 115.700 -0.033 0.000 3.559 85 S HA -0.131 4.342 4.470 0.004 0.000 0.369 85 S C 0.259 174.852 174.600 -0.011 0.000 0.987 85 S CA 0.340 58.526 58.200 -0.023 0.000 1.187 85 S CB -2.039 61.147 63.200 -0.023 0.000 0.914 85 S HN 0.646 nan 8.310 nan 0.000 0.480 86 L N 1.313 122.530 121.223 -0.010 0.000 2.485 86 L HA 0.306 4.648 4.340 0.004 0.000 0.275 86 L C 1.219 178.096 176.870 0.013 0.000 1.207 86 L CA 0.487 55.331 54.840 0.008 0.000 0.855 86 L CB 0.223 42.284 42.059 0.003 0.000 1.114 86 L HN 0.570 nan 8.230 nan 0.000 0.485 87 T N -2.750 111.821 114.554 0.029 0.000 2.831 87 T HA 0.251 4.604 4.350 0.004 0.000 0.287 87 T C 0.927 175.649 174.700 0.037 0.000 1.070 87 T CA -0.144 61.971 62.100 0.024 0.000 1.010 87 T CB 1.467 70.348 68.868 0.021 0.000 1.264 87 T HN 0.570 nan 8.240 nan 0.000 0.532 88 S N 0.096 115.813 115.700 0.029 0.000 2.419 88 S HA -0.205 4.267 4.470 0.004 0.000 0.235 88 S C 1.604 176.231 174.600 0.045 0.000 1.019 88 S CA 1.457 59.676 58.200 0.032 0.000 0.982 88 S CB -0.997 62.217 63.200 0.023 0.000 0.789 88 S HN 0.937 nan 8.310 nan 0.000 0.490 89 E N 1.128 121.357 120.200 0.049 0.000 2.478 89 E HA -0.126 4.227 4.350 0.004 0.000 0.198 89 E C 0.481 177.141 176.600 0.101 0.000 1.046 89 E CA 1.018 57.455 56.400 0.063 0.000 0.870 89 E CB -0.284 29.448 29.700 0.052 0.000 0.818 89 E HN 0.500 nan 8.360 nan 0.000 0.527 90 D N 0.952 121.420 120.400 0.114 0.000 2.360 90 D HA 0.051 4.693 4.640 0.004 0.000 0.210 90 D C -0.087 176.329 176.300 0.195 0.000 1.047 90 D CA 0.152 54.263 54.000 0.185 0.000 0.854 90 D CB 0.423 41.325 40.800 0.170 0.000 0.936 90 D HN -0.021 nan 8.370 nan 0.000 0.514 91 S N 0.864 116.632 115.700 0.113 0.000 2.498 91 S HA 0.457 4.930 4.470 0.004 0.000 0.281 91 S C 0.305 174.929 174.600 0.039 0.000 1.265 91 S CA -0.230 58.023 58.200 0.089 0.000 1.071 91 S CB 0.905 64.135 63.200 0.050 0.000 0.894 91 S HN 0.351 nan 8.310 nan 0.000 0.491 92 A N 3.286 126.114 122.820 0.012 0.000 2.483 92 A HA 0.645 4.967 4.320 0.004 0.000 0.294 92 A C -1.443 176.013 177.584 -0.214 0.000 1.077 92 A CA -0.718 51.209 52.037 -0.183 0.000 0.633 92 A CB 0.686 19.419 19.000 -0.446 0.000 1.318 92 A HN 0.515 nan 8.150 nan 0.000 0.455 93 V N 0.876 120.603 119.914 -0.312 0.000 2.394 93 V HA 0.508 4.631 4.120 0.004 0.000 0.282 93 V C -1.270 174.525 176.094 -0.499 0.000 1.031 93 V CA -0.155 61.963 62.300 -0.303 0.000 0.881 93 V CB 0.744 32.379 31.823 -0.313 0.000 0.982 93 V HN 0.656 nan 8.190 nan 0.000 0.451 94 Y N 4.120 124.285 120.300 -0.224 0.000 2.341 94 Y HA 0.658 5.209 4.550 0.002 0.000 0.337 94 Y C -0.391 175.437 175.900 -0.120 0.000 1.014 94 Y CA -0.548 57.508 58.100 -0.073 0.000 1.111 94 Y CB 1.501 40.008 38.460 0.079 0.000 1.194 94 Y HN 0.530 nan 8.280 nan 0.000 0.462 95 Y N 1.322 121.804 120.300 0.303 0.000 2.509 95 Y HA 0.598 5.150 4.550 0.003 0.000 0.341 95 Y C -0.042 175.805 175.900 -0.088 0.000 1.038 95 Y CA -1.487 56.715 58.100 0.169 0.000 1.089 95 Y CB 1.496 40.126 38.460 0.283 0.000 1.241 95 Y HN 0.704 nan 8.280 nan 0.000 0.468 96 c N 0.580 119.057 118.600 -0.206 0.000 2.411 96 c HA 1.022 5.595 4.570 0.004 0.000 0.330 96 c C -0.254 173.591 174.090 -0.408 0.000 1.224 96 c CA -0.826 55.047 56.329 -0.760 0.000 1.770 96 c CB 0.241 42.035 42.510 -1.193 0.000 2.297 96 c HN 1.023 nan 8.230 nan 0.000 0.507 97 A N 3.031 125.586 122.820 -0.442 0.000 2.486 97 A HA 0.799 5.121 4.320 0.004 0.000 0.300 97 A C -0.638 176.906 177.584 -0.067 0.000 1.048 97 A CA -0.596 51.185 52.037 -0.426 0.000 0.696 97 A CB 1.097 19.422 19.000 -1.126 0.000 1.278 97 A HN 1.036 nan 8.150 nan 0.000 0.405 98 R N 1.243 121.748 120.500 0.007 0.000 2.390 98 R HA 0.354 4.696 4.340 0.004 0.000 0.291 98 R C -1.341 175.118 176.300 0.265 0.000 1.070 98 R CA -0.254 55.920 56.100 0.124 0.000 1.014 98 R CB 0.448 30.716 30.300 -0.053 0.000 1.007 98 R HN 0.718 nan 8.270 nan 0.000 0.466 99 Y N 4.242 124.670 120.300 0.213 0.000 2.308 99 Y HA 0.107 4.661 4.550 0.006 0.000 0.329 99 Y C -0.304 175.676 175.900 0.133 0.000 1.111 99 Y CA -1.556 56.625 58.100 0.135 0.000 1.179 99 Y CB 0.622 39.225 38.460 0.239 0.000 1.201 99 Y HN 0.759 nan 8.280 nan 0.000 0.483 100 D N 2.408 122.737 120.400 -0.118 0.000 2.383 100 D HA -0.213 4.430 4.640 0.004 0.000 0.233 100 D C 0.827 176.995 176.300 -0.221 0.000 1.233 100 D CA 0.315 54.255 54.000 -0.101 0.000 0.881 100 D CB 0.181 40.917 40.800 -0.108 0.000 1.212 100 D HN 0.667 nan 8.370 nan 0.000 0.467 101 Y N 1.010 121.089 120.300 -0.368 0.000 2.163 101 Y HA -0.121 4.432 4.550 0.004 0.000 0.288 101 Y C 1.187 176.787 175.900 -0.500 0.000 1.136 101 Y CA 1.582 59.239 58.100 -0.737 0.000 1.147 101 Y CB -0.330 37.719 38.460 -0.684 0.000 0.987 101 Y HN 0.536 nan 8.280 nan 0.000 0.509 102 Y N -1.624 118.444 120.300 -0.387 0.000 3.041 102 Y HA 0.545 5.098 4.550 0.004 0.000 0.506 102 Y C 1.812 177.327 175.900 -0.642 0.000 1.418 102 Y CA -1.062 56.775 58.100 -0.439 0.000 2.086 102 Y CB -0.947 37.375 38.460 -0.231 0.000 1.717 102 Y HN -0.148 nan 8.280 nan 0.000 0.695 103 G N -1.711 106.890 108.800 -0.332 0.000 3.815 103 G HA2 0.206 4.169 3.960 0.004 0.000 0.265 103 G HA3 0.206 4.169 3.960 0.004 0.000 0.265 103 G C 0.636 175.241 174.900 -0.491 0.000 1.026 103 G CA 0.327 45.082 45.100 -0.574 0.000 0.868 103 G HN 0.484 nan 8.290 nan 0.000 0.476 104 S N 1.071 116.375 115.700 -0.661 0.000 2.325 104 S HA 0.012 4.485 4.470 0.004 0.000 0.213 104 S C 1.490 176.048 174.600 -0.070 0.000 1.031 104 S CA 0.851 58.791 58.200 -0.433 0.000 0.984 104 S CB -0.284 62.471 63.200 -0.742 0.000 0.939 104 S HN 0.476 nan 8.310 nan 0.000 0.438 105 S N 0.931 116.671 115.700 0.066 0.000 2.489 105 S HA 0.427 4.900 4.470 0.004 0.000 0.277 105 S C 0.010 174.666 174.600 0.093 0.000 1.230 105 S CA -0.628 57.641 58.200 0.114 0.000 1.053 105 S CB 0.414 63.695 63.200 0.135 0.000 0.955 105 S HN 0.264 nan 8.310 nan 0.000 0.488 106 Y N 1.189 121.395 120.300 -0.155 0.000 2.243 106 Y HA 0.196 4.749 4.550 0.005 0.000 0.293 106 Y C 0.273 175.783 175.900 -0.650 0.000 1.124 106 Y CA 0.628 58.426 58.100 -0.503 0.000 1.159 106 Y CB 0.103 37.744 38.460 -1.366 0.000 1.008 106 Y HN 0.689 nan 8.280 nan 0.000 0.527 107 F N 0.294 120.323 119.950 0.131 0.000 2.824 107 F HA 0.254 4.783 4.527 0.004 0.000 0.375 107 F C 0.362 176.188 175.800 0.043 0.000 1.190 107 F CA -1.833 56.110 58.000 -0.095 0.000 1.180 107 F CB 0.325 39.078 39.000 -0.411 0.000 1.477 107 F HN -0.044 nan 8.300 nan 0.000 0.542 108 D N 0.090 120.575 120.400 0.142 0.000 2.305 108 D HA -0.049 4.593 4.640 0.004 0.000 0.206 108 D C -0.235 175.966 176.300 -0.165 0.000 0.974 108 D CA 0.845 54.857 54.000 0.020 0.000 0.871 108 D CB 0.055 40.845 40.800 -0.018 0.000 0.947 108 D HN 0.333 nan 8.370 nan 0.000 0.516 109 Y N -1.145 119.206 120.300 0.085 0.000 2.421 109 Y HA 0.413 4.966 4.550 0.004 0.000 0.339 109 Y C -0.992 174.963 175.900 0.092 0.000 0.996 109 Y CA -1.208 56.959 58.100 0.111 0.000 1.046 109 Y CB 1.440 39.880 38.460 -0.033 0.000 1.226 109 Y HN -0.231 nan 8.280 nan 0.000 0.445 110 W N 1.311 122.681 121.300 0.117 0.000 2.706 110 W HA 0.722 5.383 4.660 0.002 0.000 0.346 110 W C 0.434 176.997 176.519 0.074 0.000 1.071 110 W CA -1.103 56.268 57.345 0.044 0.000 1.206 110 W CB 1.387 30.803 29.460 -0.072 0.000 1.413 110 W HN 0.676 nan 8.180 nan 0.000 0.542 111 G N 0.941 109.921 108.800 0.301 0.000 2.588 111 G HA2 0.218 4.181 3.960 0.004 0.000 0.281 111 G HA3 0.218 4.181 3.960 0.004 0.000 0.281 111 G C 0.608 175.697 174.900 0.315 0.000 1.236 111 G CA -0.391 44.845 45.100 0.227 0.000 0.969 111 G HN 0.531 nan 8.290 nan 0.000 0.504 112 Q N -0.292 119.643 119.800 0.225 0.000 2.435 112 Q HA 0.237 4.579 4.340 0.004 0.000 0.207 112 Q C 0.828 176.971 176.000 0.238 0.000 0.956 112 Q CA 1.016 56.951 55.803 0.221 0.000 0.917 112 Q CB -0.257 28.558 28.738 0.129 0.000 0.997 112 Q HN 1.783 nan 8.270 nan 0.000 0.497 113 G N 0.213 109.122 108.800 0.182 0.000 2.692 113 G HA2 -0.140 3.823 3.960 0.004 0.000 0.686 113 G HA3 -0.140 3.823 3.960 0.004 0.000 0.686 113 G C -0.937 173.934 174.900 -0.049 0.000 1.243 113 G CA -0.253 44.779 45.100 -0.115 0.000 0.782 113 G HN 0.203 nan 8.290 nan 0.000 0.625 114 T N 1.390 115.919 114.554 -0.041 0.000 2.840 114 T HA 0.677 5.030 4.350 0.004 0.000 0.287 114 T C 0.574 175.304 174.700 0.050 0.000 0.991 114 T CA 0.276 62.402 62.100 0.044 0.000 0.964 114 T CB 1.419 70.356 68.868 0.116 0.000 0.954 114 T HN 1.494 nan 8.240 nan 0.000 0.438 115 T N 0.779 115.351 114.554 0.029 0.000 2.817 115 T HA 0.598 4.950 4.350 0.004 0.000 0.293 115 T C -0.227 174.521 174.700 0.080 0.000 0.964 115 T CA -0.576 61.547 62.100 0.037 0.000 1.085 115 T CB 0.472 69.344 68.868 0.006 0.000 0.921 115 T HN 0.273 nan 8.240 nan 0.000 0.502 116 V N 4.607 124.602 119.914 0.134 0.000 2.350 116 V HA 0.429 4.551 4.120 0.004 0.000 0.285 116 V C 0.214 176.367 176.094 0.098 0.000 1.014 116 V CA -0.722 61.654 62.300 0.127 0.000 0.831 116 V CB 1.616 33.554 31.823 0.191 0.000 1.000 116 V HN 1.120 nan 8.190 nan 0.000 0.433 117 T N 4.661 119.247 114.554 0.054 0.000 2.770 117 T HA 0.492 4.844 4.350 0.004 0.000 0.283 117 T C -0.198 174.518 174.700 0.028 0.000 0.988 117 T CA -0.348 61.774 62.100 0.037 0.000 0.957 117 T CB 1.495 70.375 68.868 0.020 0.000 0.930 117 T HN 0.308 nan 8.240 nan 0.000 0.443 118 V N 4.326 124.258 119.914 0.030 0.000 2.383 118 V HA 0.324 4.446 4.120 0.004 0.000 0.275 118 V C 0.840 176.938 176.094 0.007 0.000 1.036 118 V CA -0.940 61.371 62.300 0.019 0.000 0.889 118 V CB 1.115 32.954 31.823 0.027 0.000 0.985 118 V HN 1.101 nan 8.190 nan 0.000 0.459 119 S N 4.236 119.933 115.700 -0.006 0.000 2.563 119 S HA 0.203 4.675 4.470 0.004 0.000 0.284 119 S C 0.237 174.829 174.600 -0.013 0.000 1.331 119 S CA -0.505 57.685 58.200 -0.017 0.000 1.047 119 S CB 0.447 63.628 63.200 -0.031 0.000 0.859 119 S HN 0.665 nan 8.310 nan 0.000 0.514 120 S N 1.940 117.631 115.700 -0.015 0.000 2.541 120 S HA 0.344 4.816 4.470 0.004 0.000 0.283 120 S C -0.358 174.235 174.600 -0.012 0.000 1.196 120 S CA -0.821 57.375 58.200 -0.008 0.000 1.062 120 S CB 0.634 63.833 63.200 -0.002 0.000 1.009 120 S HN 0.746 nan 8.310 nan 0.000 0.502 121 D N 1.517 121.915 120.400 -0.003 0.000 2.399 121 D HA 0.197 4.840 4.640 0.004 0.000 0.241 121 D C 0.213 176.518 176.300 0.009 0.000 1.133 121 D CA 0.035 54.035 54.000 0.001 0.000 0.890 121 D CB 0.441 41.246 40.800 0.008 0.000 1.201 121 D HN 0.353 nan 8.370 nan 0.000 0.432 122 I N 1.746 122.325 120.570 0.015 0.000 2.471 122 I HA 0.017 4.190 4.170 0.004 0.000 0.286 122 I C 0.790 176.923 176.117 0.027 0.000 1.079 122 I CA 0.130 61.444 61.300 0.022 0.000 1.398 122 I CB 0.397 38.418 38.000 0.035 0.000 1.403 122 I HN 0.061 nan 8.210 nan 0.000 0.530 123 E N 6.335 126.555 120.200 0.035 0.000 2.166 123 E HA 0.424 4.777 4.350 0.004 0.000 0.275 123 E C -1.223 175.408 176.600 0.051 0.000 0.941 123 E CA -0.914 55.514 56.400 0.046 0.000 0.784 123 E CB 2.063 31.791 29.700 0.047 0.000 1.115 123 E HN 0.255 nan 8.360 nan 0.000 0.399 124 L N 2.933 124.191 121.223 0.059 0.000 2.276 124 L HA 0.245 4.587 4.340 0.004 0.000 0.286 124 L C -0.254 176.670 176.870 0.089 0.000 1.024 124 L CA -0.181 54.696 54.840 0.062 0.000 0.826 124 L CB 1.351 43.429 42.059 0.032 0.000 1.211 124 L HN 0.460 nan 8.230 nan 0.000 0.422 125 T N 3.693 118.302 114.554 0.092 0.000 2.743 125 T HA 0.383 4.736 4.350 0.004 0.000 0.293 125 T C -0.031 174.741 174.700 0.119 0.000 0.945 125 T CA -0.315 61.844 62.100 0.099 0.000 1.030 125 T CB 0.688 69.606 68.868 0.084 0.000 0.912 125 T HN 0.415 nan 8.240 nan 0.000 0.483 126 Q N 2.276 122.155 119.800 0.131 0.000 2.316 126 Q HA 0.572 4.914 4.340 0.004 0.000 0.264 126 Q C -0.450 175.631 176.000 0.135 0.000 0.987 126 Q CA -0.698 55.201 55.803 0.160 0.000 0.852 126 Q CB 1.470 30.316 28.738 0.181 0.000 1.287 126 Q HN 0.825 nan 8.270 nan 0.000 0.448 127 T N 0.251 114.888 114.554 0.140 0.000 2.933 127 T HA 0.666 5.019 4.350 0.004 0.000 0.305 127 T C -2.772 171.983 174.700 0.092 0.000 1.092 127 T CA -1.716 60.445 62.100 0.101 0.000 1.008 127 T CB 2.022 70.938 68.868 0.081 0.000 1.102 127 T HN 0.309 nan 8.240 nan 0.000 0.469 128 P HA 0.339 nan 4.420 nan 0.000 0.281 128 P C 0.594 177.929 177.300 0.059 0.000 1.281 128 P CA -0.777 62.355 63.100 0.054 0.000 0.811 128 P CB 1.278 33.000 31.700 0.036 0.000 1.154 129 L N 0.059 121.312 121.223 0.051 0.000 2.109 129 L HA 0.094 4.437 4.340 0.004 0.000 0.207 129 L C 0.917 177.812 176.870 0.041 0.000 1.086 129 L CA 1.778 56.648 54.840 0.049 0.000 0.760 129 L CB -0.599 41.487 42.059 0.046 0.000 0.910 129 L HN 0.438 nan 8.230 nan 0.000 0.437 130 S N -0.793 114.929 115.700 0.037 0.000 2.538 130 S HA 0.525 4.998 4.470 0.004 0.000 0.288 130 S C -1.179 173.438 174.600 0.029 0.000 1.108 130 S CA -0.673 57.548 58.200 0.034 0.000 0.971 130 S CB 0.980 64.197 63.200 0.030 0.000 1.041 130 S HN 0.122 nan 8.310 nan 0.000 0.483 131 L N 5.705 126.945 121.223 0.029 0.000 2.454 131 L HA 0.497 4.840 4.340 0.004 0.000 0.258 131 L C -2.735 174.145 176.870 0.017 0.000 1.025 131 L CA -2.007 52.842 54.840 0.016 0.000 0.901 131 L CB 2.139 44.199 42.059 0.001 0.000 1.210 131 L HN 0.487 nan 8.230 nan 0.000 0.457 132 P HA 0.251 nan 4.420 nan 0.000 0.281 132 P C -0.999 176.304 177.300 0.005 0.000 1.252 132 P CA -0.122 62.986 63.100 0.014 0.000 0.778 132 P CB 1.493 33.200 31.700 0.012 0.000 0.895 133 V N -0.025 119.892 119.914 0.006 0.000 3.130 133 V HA 0.710 4.832 4.120 0.004 0.000 0.310 133 V C -0.606 175.487 176.094 -0.001 0.000 1.158 133 V CA -0.862 61.435 62.300 -0.004 0.000 1.029 133 V CB 2.189 34.005 31.823 -0.012 0.000 1.057 133 V HN 0.285 nan 8.190 nan 0.000 0.436 134 S N 2.229 117.924 115.700 -0.008 0.000 2.475 134 S HA 0.699 5.172 4.470 0.004 0.000 0.298 134 S C -0.459 174.135 174.600 -0.011 0.000 1.119 134 S CA -0.468 57.728 58.200 -0.007 0.000 1.085 134 S CB 1.237 64.432 63.200 -0.009 0.000 1.028 134 S HN 0.707 nan 8.310 nan 0.000 0.489 135 L N 2.851 124.070 121.223 -0.006 0.000 2.525 135 L HA 0.295 4.637 4.340 0.004 0.000 0.278 135 L C 1.522 178.381 176.870 -0.019 0.000 1.218 135 L CA 1.837 56.672 54.840 -0.009 0.000 0.878 135 L CB -0.522 41.536 42.059 -0.002 0.000 1.127 135 L HN 1.069 nan 8.230 nan 0.000 0.492 136 G N 1.759 110.541 108.800 -0.029 0.000 2.234 136 G HA2 -0.217 3.745 3.960 0.004 0.000 0.235 136 G HA3 -0.217 3.745 3.960 0.004 0.000 0.235 136 G C 0.365 175.239 174.900 -0.044 0.000 0.997 136 G CA 0.041 45.120 45.100 -0.035 0.000 0.623 136 G HN 0.559 nan 8.290 nan 0.000 0.514 137 D N 1.115 121.489 120.400 -0.043 0.000 2.377 137 D HA 0.482 5.124 4.640 0.004 0.000 0.245 137 D C 0.937 177.196 176.300 -0.070 0.000 1.196 137 D CA 0.156 54.127 54.000 -0.049 0.000 0.962 137 D CB 0.421 41.197 40.800 -0.040 0.000 1.127 137 D HN 0.531 nan 8.370 nan 0.000 0.471 138 Q N -0.389 119.368 119.800 -0.071 0.000 2.214 138 Q HA 0.682 5.025 4.340 0.004 0.000 0.251 138 Q C -0.849 175.094 176.000 -0.095 0.000 0.936 138 Q CA -0.863 54.885 55.803 -0.091 0.000 0.894 138 Q CB 1.840 30.530 28.738 -0.079 0.000 1.252 138 Q HN 0.432 nan 8.270 nan 0.000 0.448 139 A N 0.925 123.670 122.820 -0.125 0.000 2.539 139 A HA 0.744 5.067 4.320 0.004 0.000 0.296 139 A C -1.267 176.224 177.584 -0.155 0.000 1.073 139 A CA -0.580 51.379 52.037 -0.132 0.000 0.700 139 A CB 2.301 21.209 19.000 -0.153 0.000 1.296 139 A HN 0.474 nan 8.150 nan 0.000 0.405 140 S N 0.569 116.187 115.700 -0.138 0.000 2.575 140 S HA 0.739 5.212 4.470 0.004 0.000 0.278 140 S C -1.310 173.217 174.600 -0.122 0.000 1.139 140 S CA -0.435 57.682 58.200 -0.138 0.000 0.954 140 S CB 0.497 63.646 63.200 -0.085 0.000 1.054 140 S HN 0.609 nan 8.310 nan 0.000 0.483 141 I N 2.764 123.241 120.570 -0.155 0.000 2.569 141 I HA 0.492 4.664 4.170 0.004 0.000 0.296 141 I C -0.061 176.110 176.117 0.091 0.000 1.028 141 I CA -0.701 60.564 61.300 -0.059 0.000 1.082 141 I CB 2.290 40.210 38.000 -0.133 0.000 1.264 141 I HN 0.568 nan 8.210 nan 0.000 0.429 142 S N 4.260 120.078 115.700 0.196 0.000 2.509 142 S HA 0.608 5.080 4.470 0.004 0.000 0.297 142 S C -1.123 173.695 174.600 0.364 0.000 1.118 142 S CA -0.404 57.956 58.200 0.267 0.000 1.074 142 S CB 1.429 64.721 63.200 0.154 0.000 1.038 142 S HN 0.766 nan 8.310 nan 0.000 0.498 143 c N 5.969 124.800 118.600 0.385 0.000 2.522 143 c HA 0.658 5.230 4.570 0.004 0.000 0.344 143 c C -0.885 173.375 174.090 0.283 0.000 1.104 143 c CA -0.526 55.966 56.329 0.273 0.000 1.317 143 c CB -0.268 42.295 42.510 0.088 0.000 1.896 143 c HN 1.055 nan 8.230 nan 0.000 0.443 144 R N 3.632 124.249 120.500 0.196 0.000 2.562 144 R HA 0.696 5.038 4.340 0.004 0.000 0.298 144 R C -0.247 176.143 176.300 0.150 0.000 0.961 144 R CA -0.215 55.988 56.100 0.172 0.000 0.881 144 R CB 2.208 32.569 30.300 0.102 0.000 1.159 144 R HN 0.821 nan 8.270 nan 0.000 0.450 145 S N -0.112 115.690 115.700 0.170 0.000 2.608 145 S HA 0.145 4.617 4.470 0.004 0.000 0.291 145 S C 0.989 175.641 174.600 0.086 0.000 1.146 145 S CA -0.736 57.539 58.200 0.126 0.000 1.043 145 S CB 1.834 65.129 63.200 0.158 0.000 1.037 145 S HN 0.674 nan 8.310 nan 0.000 0.520 146 S N 0.901 116.639 115.700 0.063 0.000 2.489 146 S HA 0.087 4.559 4.470 0.004 0.000 0.228 146 S C 0.432 175.053 174.600 0.035 0.000 0.995 146 S CA 0.063 58.289 58.200 0.044 0.000 0.934 146 S CB -0.526 62.695 63.200 0.034 0.000 0.771 146 S HN 0.810 nan 8.310 nan 0.000 0.522 147 Q N 0.153 119.980 119.800 0.045 0.000 2.511 147 Q HA 0.466 4.808 4.340 0.004 0.000 0.289 147 Q C -1.214 174.832 176.000 0.075 0.000 1.021 147 Q CA -0.659 55.163 55.803 0.031 0.000 0.785 147 Q CB 1.876 30.606 28.738 -0.013 0.000 1.472 147 Q HN 0.183 nan 8.270 nan 0.000 0.411 148 S N 0.677 116.422 115.700 0.073 0.000 2.552 148 S HA 0.067 4.539 4.470 0.004 0.000 0.289 148 S C 0.726 175.461 174.600 0.226 0.000 1.304 148 S CA -0.171 58.109 58.200 0.133 0.000 1.063 148 S CB 0.174 63.437 63.200 0.105 0.000 0.848 148 S HN 0.485 nan 8.310 nan 0.000 0.499 149 I N 5.461 126.177 120.570 0.244 0.000 3.875 149 I HA 0.149 4.321 4.170 0.004 0.000 0.329 149 I C 0.165 176.376 176.117 0.157 0.000 1.295 149 I CA 0.266 61.686 61.300 0.200 0.000 1.129 149 I CB -0.662 37.389 38.000 0.085 0.000 1.008 149 I HN 0.320 nan 8.210 nan 0.000 0.413 150 V N 2.640 122.673 119.914 0.197 0.000 2.488 150 V HA 0.085 4.208 4.120 0.004 0.000 0.277 150 V C 0.727 176.919 176.094 0.164 0.000 1.046 150 V CA -0.404 61.981 62.300 0.142 0.000 0.986 150 V CB 0.898 32.791 31.823 0.118 0.000 0.989 150 V HN 0.313 nan 8.190 nan 0.000 0.475 151 H N 3.455 122.538 119.070 0.020 0.000 2.547 151 H HA 0.121 4.679 4.556 0.004 0.000 0.362 151 H C 1.422 176.800 175.328 0.084 0.000 1.181 151 H CA 0.353 56.420 56.048 0.033 0.000 1.376 151 H CB 1.789 31.631 29.762 0.135 0.000 1.488 151 H HN 0.781 nan 8.280 nan 0.000 0.583 152 S N 2.438 118.026 115.700 -0.186 0.000 2.419 152 S HA -0.238 4.234 4.470 0.004 0.000 0.235 152 S C 1.303 175.984 174.600 0.135 0.000 1.019 152 S CA 1.253 59.442 58.200 -0.019 0.000 0.982 152 S CB -0.287 62.857 63.200 -0.093 0.000 0.789 152 S HN 0.802 nan 8.310 nan 0.000 0.490 153 N N 1.484 120.407 118.700 0.371 0.000 2.461 153 N HA 0.205 4.948 4.740 0.004 0.000 0.188 153 N C 1.273 176.874 175.510 0.151 0.000 1.134 153 N CA 0.859 54.066 53.050 0.262 0.000 0.878 153 N CB -0.572 38.084 38.487 0.281 0.000 0.972 153 N HN 0.635 nan 8.380 nan 0.000 0.456 154 G N -0.798 108.084 108.800 0.137 0.000 2.213 154 G HA2 -0.281 3.682 3.960 0.004 0.000 0.236 154 G HA3 -0.281 3.682 3.960 0.004 0.000 0.236 154 G C -0.301 174.597 174.900 -0.003 0.000 0.991 154 G CA 0.001 45.137 45.100 0.060 0.000 0.629 154 G HN 0.558 nan 8.290 nan 0.000 0.517 155 N N 0.333 118.994 118.700 -0.065 0.000 2.493 155 N HA 0.568 5.311 4.740 0.004 0.000 0.275 155 N C -0.550 174.752 175.510 -0.347 0.000 1.186 155 N CA 0.347 53.213 53.050 -0.307 0.000 0.978 155 N CB 0.935 39.027 38.487 -0.658 0.000 1.184 155 N HN 0.065 nan 8.380 nan 0.000 0.487 156 T N 1.960 116.281 114.554 -0.388 0.000 2.977 156 T HA 0.192 4.544 4.350 0.004 0.000 0.346 156 T C -0.814 173.670 174.700 -0.359 0.000 1.140 156 T CA -0.367 61.591 62.100 -0.236 0.000 1.040 156 T CB -0.212 68.634 68.868 -0.036 0.000 1.046 156 T HN 0.338 nan 8.240 nan 0.000 0.494 157 Y N 3.366 123.578 120.300 -0.147 0.000 2.724 157 Y HA 0.271 4.824 4.550 0.004 0.000 0.354 157 Y C 0.470 176.202 175.900 -0.279 0.000 1.270 157 Y CA -0.803 57.185 58.100 -0.187 0.000 1.902 157 Y CB -0.054 38.263 38.460 -0.237 0.000 1.981 157 Y HN 0.344 nan 8.280 nan 0.000 0.428 158 L N 3.002 124.086 121.223 -0.230 0.000 2.287 158 L HA 0.499 4.842 4.340 0.004 0.000 0.287 158 L C -0.520 176.210 176.870 -0.233 0.000 1.022 158 L CA -0.276 54.316 54.840 -0.413 0.000 0.814 158 L CB 1.106 42.658 42.059 -0.844 0.000 1.217 158 L HN 0.500 nan 8.230 nan 0.000 0.420 159 E N 3.892 123.986 120.200 -0.176 0.000 2.359 159 E HA 0.454 4.806 4.350 0.004 0.000 0.266 159 E C -1.818 174.682 176.600 -0.166 0.000 0.920 159 E CA -0.567 55.805 56.400 -0.048 0.000 0.788 159 E CB 1.935 31.717 29.700 0.137 0.000 1.279 159 E HN 0.492 nan 8.360 nan 0.000 0.438 160 W N 0.656 121.915 121.300 -0.068 0.000 2.785 160 W HA 0.451 5.114 4.660 0.005 0.000 0.333 160 W C -1.124 175.275 176.519 -0.199 0.000 1.062 160 W CA -0.416 56.949 57.345 0.033 0.000 1.233 160 W CB 1.173 30.676 29.460 0.072 0.000 1.413 160 W HN 0.426 nan 8.180 nan 0.000 0.489 161 Y N 2.652 123.201 120.300 0.415 0.000 2.536 161 Y HA 0.661 5.214 4.550 0.005 0.000 0.347 161 Y C -0.692 175.313 175.900 0.175 0.000 1.000 161 Y CA -1.374 56.867 58.100 0.235 0.000 1.051 161 Y CB 1.912 40.490 38.460 0.197 0.000 1.259 161 Y HN 0.180 nan 8.280 nan 0.000 0.468 162 L N 2.841 124.135 121.223 0.120 0.000 2.376 162 L HA 0.524 4.867 4.340 0.004 0.000 0.275 162 L C -1.109 175.729 176.870 -0.054 0.000 0.987 162 L CA -0.546 54.178 54.840 -0.192 0.000 0.828 162 L CB 1.831 43.629 42.059 -0.436 0.000 1.249 162 L HN 0.721 nan 8.230 nan 0.000 0.409 163 Q N 4.245 124.024 119.800 -0.034 0.000 2.348 163 Q HA 0.425 4.767 4.340 0.004 0.000 0.265 163 Q C -1.022 174.965 176.000 -0.021 0.000 0.998 163 Q CA -0.623 55.194 55.803 0.023 0.000 0.831 163 Q CB 1.149 29.964 28.738 0.128 0.000 1.251 163 Q HN 0.658 nan 8.270 nan 0.000 0.456 164 K N 3.862 124.251 120.400 -0.018 0.000 2.098 164 K HA 0.363 4.685 4.320 0.004 0.000 0.257 164 K C -2.426 174.177 176.600 0.005 0.000 0.999 164 K CA -1.868 54.413 56.287 -0.010 0.000 0.924 164 K CB 0.638 33.136 32.500 -0.002 0.000 1.028 164 K HN 0.435 nan 8.250 nan 0.000 0.466 165 P HA -0.114 nan 4.420 nan 0.000 0.256 165 P C 0.406 177.711 177.300 0.008 0.000 1.173 165 P CA 1.238 64.346 63.100 0.012 0.000 0.768 165 P CB 0.189 31.897 31.700 0.014 0.000 0.758 166 G N 2.133 110.936 108.800 0.006 0.000 2.184 166 G HA2 -0.268 3.694 3.960 0.004 0.000 0.264 166 G HA3 -0.268 3.694 3.960 0.004 0.000 0.264 166 G C 0.140 175.037 174.900 -0.005 0.000 0.975 166 G CA -0.050 45.050 45.100 -0.000 0.000 0.642 166 G HN 0.565 nan 8.290 nan 0.000 0.536 167 Q N 0.024 119.822 119.800 -0.004 0.000 2.333 167 Q HA 0.665 5.008 4.340 0.004 0.000 0.266 167 Q C 0.490 176.479 176.000 -0.017 0.000 1.053 167 Q CA -0.206 55.592 55.803 -0.008 0.000 0.890 167 Q CB 1.514 30.252 28.738 -0.001 0.000 1.337 167 Q HN 0.512 nan 8.270 nan 0.000 0.474 168 S N -0.048 115.638 115.700 -0.024 0.000 2.652 168 S HA 0.485 4.957 4.470 0.004 0.000 0.270 168 S C -2.452 172.131 174.600 -0.028 0.000 1.243 168 S CA -1.271 56.902 58.200 -0.045 0.000 0.999 168 S CB 0.494 63.660 63.200 -0.056 0.000 0.973 168 S HN 0.253 nan 8.310 nan 0.000 0.544 169 P HA 0.316 nan 4.420 nan 0.000 0.269 169 P C -0.751 176.594 177.300 0.075 0.000 1.215 169 P CA -0.262 62.848 63.100 0.017 0.000 0.780 169 P CB 0.371 32.029 31.700 -0.071 0.000 0.898 170 K N 1.660 122.149 120.400 0.149 0.000 2.378 170 K HA 0.408 4.731 4.320 0.004 0.000 0.252 170 K C -0.788 175.883 176.600 0.118 0.000 0.931 170 K CA -1.078 55.279 56.287 0.117 0.000 0.794 170 K CB 1.670 34.201 32.500 0.052 0.000 1.181 170 K HN 0.298 nan 8.250 nan 0.000 0.425 171 L N 3.501 124.694 121.223 -0.050 0.000 2.416 171 L HA 0.165 4.507 4.340 0.004 0.000 0.272 171 L C 0.360 177.098 176.870 -0.220 0.000 1.161 171 L CA 0.610 55.199 54.840 -0.418 0.000 0.845 171 L CB 0.116 41.776 42.059 -0.665 0.000 1.119 171 L HN 0.735 nan 8.230 nan 0.000 0.464 172 L N 4.698 125.781 121.223 -0.234 0.000 2.588 172 L HA 0.345 4.688 4.340 0.004 0.000 0.194 172 L C -0.133 176.745 176.870 0.013 0.000 1.070 172 L CA -0.093 54.677 54.840 -0.117 0.000 0.852 172 L CB 0.256 42.181 42.059 -0.223 0.000 1.199 172 L HN 0.430 nan 8.230 nan 0.000 0.486 173 I N -0.171 120.421 120.570 0.037 0.000 2.647 173 I HA 0.307 4.480 4.170 0.004 0.000 0.295 173 I C -1.192 175.003 176.117 0.131 0.000 1.078 173 I CA -0.615 60.752 61.300 0.113 0.000 1.048 173 I CB 1.898 40.022 38.000 0.207 0.000 1.239 173 I HN 0.032 nan 8.210 nan 0.000 0.421 174 Y N 1.980 122.302 120.300 0.037 0.000 2.545 174 Y HA 0.560 5.112 4.550 0.004 0.000 0.348 174 Y C 0.197 176.109 175.900 0.021 0.000 1.002 174 Y CA -1.567 56.539 58.100 0.011 0.000 1.039 174 Y CB 1.341 39.804 38.460 0.005 0.000 1.271 174 Y HN 0.594 nan 8.280 nan 0.000 0.467 175 K N 2.657 123.106 120.400 0.081 0.000 3.148 175 K HA -0.237 4.085 4.320 0.004 0.000 0.267 175 K C 0.233 176.781 176.600 -0.087 0.000 0.996 175 K CA 0.881 57.133 56.287 -0.059 0.000 0.737 175 K CB -1.362 31.105 32.500 -0.055 0.000 1.308 175 K HN 0.914 nan 8.250 nan 0.000 0.470 176 V N -3.485 116.406 119.914 -0.037 0.000 0.449 176 V HA -0.455 3.668 4.120 0.004 0.000 0.092 176 V C 1.038 177.197 176.094 0.109 0.000 2.531 176 V CA 2.613 64.956 62.300 0.070 0.000 3.708 176 V CB -1.389 30.513 31.823 0.131 0.000 0.981 176 V HN 0.818 nan 8.190 nan 0.000 1.031 177 S N -1.493 114.201 115.700 -0.009 0.000 2.893 177 S HA 0.297 4.770 4.470 0.004 0.000 0.258 177 S C -0.006 174.521 174.600 -0.122 0.000 1.034 177 S CA -0.105 58.081 58.200 -0.022 0.000 1.167 177 S CB 0.166 63.365 63.200 -0.002 0.000 1.137 177 S HN 0.677 nan 8.310 nan 0.000 0.650 178 N N 2.262 120.777 118.700 -0.307 0.000 2.426 178 N HA 0.332 5.075 4.740 0.004 0.000 0.275 178 N C -0.742 174.552 175.510 -0.361 0.000 1.019 178 N CA -0.335 52.422 53.050 -0.489 0.000 0.941 178 N CB 1.441 39.290 38.487 -1.063 0.000 1.123 178 N HN 0.271 nan 8.380 nan 0.000 0.486 179 R N 1.238 121.680 120.500 -0.096 0.000 2.390 179 R HA 0.202 4.544 4.340 0.004 0.000 0.291 179 R C -0.130 176.328 176.300 0.262 0.000 1.070 179 R CA -0.501 55.646 56.100 0.079 0.000 1.014 179 R CB 0.525 30.870 30.300 0.076 0.000 1.007 179 R HN 0.390 nan 8.270 nan 0.000 0.466 180 F N 2.001 122.052 119.950 0.167 0.000 2.496 180 F HA 0.067 4.597 4.527 0.005 0.000 0.344 180 F C 0.546 176.406 175.800 0.100 0.000 1.155 180 F CA -0.001 58.111 58.000 0.187 0.000 1.302 180 F CB 0.989 40.041 39.000 0.087 0.000 1.159 180 F HN 0.365 nan 8.300 nan 0.000 0.595 181 S N 2.976 118.250 115.700 -0.711 0.000 2.544 181 S HA 0.370 4.842 4.470 0.004 0.000 0.290 181 S C 0.934 175.216 174.600 -0.531 0.000 1.276 181 S CA 0.878 58.730 58.200 -0.579 0.000 1.075 181 S CB -0.628 62.212 63.200 -0.602 0.000 0.849 181 S HN 1.585 nan 8.310 nan 0.000 0.494 182 G N 3.040 111.707 108.800 -0.222 0.000 2.195 182 G HA2 -0.223 3.739 3.960 0.004 0.000 0.246 182 G HA3 -0.223 3.739 3.960 0.004 0.000 0.246 182 G C 0.062 174.950 174.900 -0.020 0.000 0.984 182 G CA -0.004 45.026 45.100 -0.116 0.000 0.633 182 G HN 0.954 nan 8.290 nan 0.000 0.525 183 V N 2.792 122.711 119.914 0.008 0.000 2.488 183 V HA 0.423 4.545 4.120 0.004 0.000 0.277 183 V C -1.244 174.933 176.094 0.138 0.000 1.046 183 V CA -1.255 61.092 62.300 0.078 0.000 0.986 183 V CB 1.148 33.010 31.823 0.063 0.000 0.989 183 V HN 0.172 nan 8.190 nan 0.000 0.475 184 P HA 0.036 nan 4.420 nan 0.000 0.267 184 P C 0.334 177.763 177.300 0.215 0.000 1.200 184 P CA -0.122 63.101 63.100 0.204 0.000 0.772 184 P CB 0.404 32.244 31.700 0.233 0.000 0.855 185 D N 2.812 123.274 120.400 0.104 0.000 2.378 185 D HA -0.147 4.495 4.640 0.004 0.000 0.227 185 D C 1.243 177.557 176.300 0.024 0.000 1.012 185 D CA 0.515 54.558 54.000 0.071 0.000 0.905 185 D CB -0.385 40.435 40.800 0.032 0.000 0.895 185 D HN 0.472 nan 8.370 nan 0.000 0.532 186 R N -0.522 119.959 120.500 -0.032 0.000 2.235 186 R HA 0.031 4.373 4.340 0.004 0.000 0.213 186 R C -0.113 176.014 176.300 -0.287 0.000 1.059 186 R CA 0.170 56.151 56.100 -0.200 0.000 0.997 186 R CB -0.470 29.633 30.300 -0.328 0.000 0.884 186 R HN 0.016 nan 8.270 nan 0.000 0.462 187 F N 1.951 121.884 119.950 -0.027 0.000 2.408 187 F HA 0.343 4.872 4.527 0.004 0.000 0.344 187 F C 0.215 175.978 175.800 -0.062 0.000 1.112 187 F CA -0.452 57.517 58.000 -0.052 0.000 1.096 187 F CB 1.815 40.808 39.000 -0.012 0.000 1.129 187 F HN 0.067 nan 8.300 nan 0.000 0.486 188 S N 1.257 117.001 115.700 0.072 0.000 2.541 188 S HA 0.896 5.369 4.470 0.004 0.000 0.271 188 S C -0.717 173.860 174.600 -0.037 0.000 1.133 188 S CA -0.881 57.329 58.200 0.016 0.000 0.876 188 S CB 1.664 64.858 63.200 -0.009 0.000 1.105 188 S HN 0.928 nan 8.310 nan 0.000 0.470 189 G N 0.556 109.355 108.800 -0.001 0.000 2.481 189 G HA2 0.776 4.738 3.960 0.004 0.000 0.315 189 G HA3 0.776 4.738 3.960 0.004 0.000 0.315 189 G C -0.673 174.285 174.900 0.098 0.000 1.231 189 G CA -0.522 44.602 45.100 0.040 0.000 0.968 189 G HN 1.605 nan 8.290 nan 0.000 0.482 190 S N -0.766 115.032 115.700 0.163 0.000 2.656 190 S HA 0.959 5.432 4.470 0.004 0.000 0.273 190 S C -0.044 174.686 174.600 0.216 0.000 1.168 190 S CA 0.063 58.349 58.200 0.145 0.000 0.817 190 S CB 1.643 64.882 63.200 0.065 0.000 1.146 190 S HN 2.633 nan 8.310 nan 0.000 0.475 191 G N -0.025 108.845 108.800 0.117 0.000 2.353 191 G HA2 0.471 4.433 3.960 0.004 0.000 0.615 191 G HA3 0.471 4.433 3.960 0.004 0.000 0.615 191 G C -0.553 174.314 174.900 -0.055 0.000 1.280 191 G CA 0.272 45.356 45.100 -0.028 0.000 1.000 191 G HN 2.479 nan 8.290 nan 0.000 0.516 192 S N -1.936 113.523 115.700 -0.402 0.000 2.627 192 S HA 0.869 5.341 4.470 0.004 0.000 0.268 192 S C 1.273 175.663 174.600 -0.351 0.000 1.130 192 S CA 0.722 58.814 58.200 -0.181 0.000 0.819 192 S CB 1.121 64.299 63.200 -0.037 0.000 1.100 192 S HN 3.074 nan 8.310 nan 0.000 0.465 193 G N 1.571 110.361 108.800 -0.017 0.000 3.581 193 G HA2 -0.382 3.581 3.960 0.004 0.000 0.336 193 G HA3 -0.382 3.581 3.960 0.004 0.000 0.336 193 G C 0.895 175.835 174.900 0.067 0.000 1.259 193 G CA 1.935 47.047 45.100 0.021 0.000 1.001 193 G HN 2.324 nan 8.290 nan 0.000 0.662 194 T N -2.072 112.410 114.554 -0.120 0.000 3.058 194 T HA 0.510 4.862 4.350 0.004 0.000 0.278 194 T C -0.176 174.422 174.700 -0.169 0.000 0.974 194 T CA 0.938 63.037 62.100 -0.002 0.000 0.893 194 T CB 0.762 69.646 68.868 0.026 0.000 1.138 194 T HN 0.504 nan 8.240 nan 0.000 0.529 195 D N 0.671 120.695 120.400 -0.627 0.000 2.593 195 D HA 0.640 5.282 4.640 0.004 0.000 0.251 195 D C -1.297 174.504 176.300 -0.831 0.000 1.140 195 D CA -0.352 53.367 54.000 -0.468 0.000 0.855 195 D CB 1.359 42.029 40.800 -0.217 0.000 1.267 195 D HN 0.195 nan 8.370 nan 0.000 0.532 196 F N 0.291 120.314 119.950 0.122 0.000 2.603 196 F HA 0.723 5.252 4.527 0.003 0.000 0.317 196 F C 0.169 176.150 175.800 0.302 0.000 1.066 196 F CA -0.751 57.370 58.000 0.203 0.000 0.941 196 F CB 2.456 41.583 39.000 0.212 0.000 1.291 196 F HN 0.006 nan 8.300 nan 0.000 0.472 197 T N 2.479 117.319 114.554 0.476 0.000 2.952 197 T HA 0.557 4.909 4.350 0.004 0.000 0.305 197 T C -1.816 172.898 174.700 0.023 0.000 1.064 197 T CA -0.477 61.778 62.100 0.260 0.000 1.008 197 T CB 1.955 70.880 68.868 0.096 0.000 1.078 197 T HN 0.494 nan 8.240 nan 0.000 0.459 198 L N 3.024 124.005 121.223 -0.402 0.000 2.333 198 L HA 0.709 5.051 4.340 0.004 0.000 0.280 198 L C -0.877 175.743 176.870 -0.416 0.000 1.004 198 L CA -0.216 54.176 54.840 -0.746 0.000 0.820 198 L CB 0.979 42.026 42.059 -1.686 0.000 1.247 198 L HN 0.509 nan 8.230 nan 0.000 0.416 199 K N 5.769 126.007 120.400 -0.269 0.000 2.318 199 K HA 0.665 4.987 4.320 0.004 0.000 0.249 199 K C -1.363 175.115 176.600 -0.203 0.000 0.942 199 K CA -0.602 55.564 56.287 -0.201 0.000 0.808 199 K CB 2.401 34.822 32.500 -0.133 0.000 1.189 199 K HN 0.527 nan 8.250 nan 0.000 0.428 200 I N 1.985 122.413 120.570 -0.237 0.000 2.439 200 I HA 0.040 4.212 4.170 0.004 0.000 0.285 200 I C 1.234 177.207 176.117 -0.241 0.000 1.021 200 I CA -0.370 60.733 61.300 -0.328 0.000 1.091 200 I CB 1.953 39.726 38.000 -0.379 0.000 1.242 200 I HN 0.773 nan 8.210 nan 0.000 0.439 201 S N 5.443 121.008 115.700 -0.225 0.000 2.382 201 S HA -0.077 4.396 4.470 0.004 0.000 0.228 201 S C 1.028 175.544 174.600 -0.139 0.000 1.027 201 S CA 0.756 58.864 58.200 -0.154 0.000 0.991 201 S CB 0.079 63.203 63.200 -0.126 0.000 0.823 201 S HN 0.734 nan 8.310 nan 0.000 0.469 202 R N 0.485 120.884 120.500 -0.168 0.000 2.605 202 R HA 0.440 4.783 4.340 0.004 0.000 0.291 202 R C -1.954 174.259 176.300 -0.145 0.000 1.226 202 R CA -0.430 55.594 56.100 -0.126 0.000 0.981 202 R CB 1.720 31.963 30.300 -0.096 0.000 1.215 202 R HN 0.161 nan 8.270 nan 0.000 0.428 203 V N 4.673 124.517 119.914 -0.116 0.000 2.521 203 V HA 0.126 4.249 4.120 0.004 0.000 0.286 203 V C 0.404 176.470 176.094 -0.047 0.000 1.034 203 V CA 0.234 62.479 62.300 -0.092 0.000 1.045 203 V CB 1.044 32.832 31.823 -0.058 0.000 0.974 203 V HN 0.667 nan 8.190 nan 0.000 0.480 204 E N 2.862 123.047 120.200 -0.027 0.000 2.232 204 E HA 0.533 4.886 4.350 0.004 0.000 0.264 204 E C 1.061 177.682 176.600 0.036 0.000 0.973 204 E CA -0.203 56.200 56.400 0.005 0.000 0.849 204 E CB 1.891 31.599 29.700 0.013 0.000 1.198 204 E HN 0.563 nan 8.360 nan 0.000 0.407 205 A N 1.481 124.321 122.820 0.034 0.000 1.940 205 A HA -0.242 4.081 4.320 0.004 0.000 0.219 205 A C 1.677 179.297 177.584 0.061 0.000 1.176 205 A CA 2.124 54.186 52.037 0.042 0.000 0.631 205 A CB -0.661 18.358 19.000 0.032 0.000 0.814 205 A HN 0.709 nan 8.150 nan 0.000 0.446 206 E N -0.524 119.718 120.200 0.070 0.000 2.472 206 E HA -0.155 4.197 4.350 0.004 0.000 0.200 206 E C 0.198 176.874 176.600 0.127 0.000 1.046 206 E CA 1.038 57.489 56.400 0.085 0.000 0.871 206 E CB -0.252 29.499 29.700 0.086 0.000 0.806 206 E HN 0.485 nan 8.360 nan 0.000 0.533 207 D N 0.964 121.460 120.400 0.160 0.000 2.349 207 D HA 0.095 4.738 4.640 0.004 0.000 0.215 207 D C 0.484 176.936 176.300 0.253 0.000 1.016 207 D CA 0.205 54.367 54.000 0.269 0.000 0.870 207 D CB 0.132 41.099 40.800 0.278 0.000 0.917 207 D HN 0.234 nan 8.370 nan 0.000 0.524 208 L N 0.501 121.817 121.223 0.155 0.000 2.416 208 L HA 0.450 4.793 4.340 0.004 0.000 0.272 208 L C 1.230 178.149 176.870 0.081 0.000 1.161 208 L CA 0.120 55.041 54.840 0.135 0.000 0.845 208 L CB 0.801 42.912 42.059 0.087 0.000 1.119 208 L HN 0.061 nan 8.230 nan 0.000 0.464 209 G N 2.008 110.857 108.800 0.081 0.000 2.351 209 G HA2 0.215 4.178 3.960 0.004 0.000 0.279 209 G HA3 0.215 4.178 3.960 0.004 0.000 0.279 209 G C -1.745 173.149 174.900 -0.010 0.000 1.297 209 G CA -0.801 44.297 45.100 -0.003 0.000 0.886 209 G HN 0.299 nan 8.290 nan 0.000 0.493 210 V N 0.963 120.826 119.914 -0.085 0.000 2.370 210 V HA 0.560 4.683 4.120 0.004 0.000 0.283 210 V C -0.881 175.078 176.094 -0.225 0.000 1.023 210 V CA -0.579 61.652 62.300 -0.116 0.000 0.857 210 V CB 0.768 32.502 31.823 -0.149 0.000 0.985 210 V HN 0.539 nan 8.190 nan 0.000 0.443 211 Y N 4.188 124.425 120.300 -0.105 0.000 2.323 211 Y HA 0.627 5.179 4.550 0.003 0.000 0.331 211 Y C -0.375 175.509 175.900 -0.027 0.000 1.092 211 Y CA -0.377 57.762 58.100 0.065 0.000 1.150 211 Y CB 1.258 39.821 38.460 0.171 0.000 1.200 211 Y HN 0.530 nan 8.280 nan 0.000 0.472 212 Y N 1.333 121.933 120.300 0.500 0.000 2.442 212 Y HA 0.500 5.052 4.550 0.003 0.000 0.344 212 Y C -0.124 176.008 175.900 0.386 0.000 0.976 212 Y CA -1.511 56.838 58.100 0.415 0.000 1.040 212 Y CB 1.375 40.044 38.460 0.350 0.000 1.228 212 Y HN 0.750 nan 8.280 nan 0.000 0.451 213 c N 1.457 120.198 118.600 0.235 0.000 2.351 213 c HA 0.870 5.443 4.570 0.004 0.000 0.359 213 c C -0.693 173.421 174.090 0.039 0.000 1.193 213 c CA -1.145 54.995 56.329 -0.315 0.000 2.270 213 c CB 0.502 42.427 42.510 -0.974 0.000 2.369 213 c HN 0.792 nan 8.230 nan 0.000 0.553 214 F N 1.984 121.756 119.950 -0.296 0.000 2.608 214 F HA 0.611 5.140 4.527 0.003 0.000 0.309 214 F C -1.176 174.398 175.800 -0.376 0.000 1.103 214 F CA -0.463 57.302 58.000 -0.392 0.000 0.954 214 F CB 1.803 40.513 39.000 -0.483 0.000 1.267 214 F HN 0.844 nan 8.300 nan 0.000 0.444 215 Q N 3.292 122.286 119.800 -1.343 0.000 2.330 215 Q HA 0.652 4.994 4.340 0.004 0.000 0.269 215 Q C -0.657 174.512 176.000 -1.386 0.000 1.022 215 Q CA -0.675 54.515 55.803 -1.022 0.000 0.796 215 Q CB 1.755 30.191 28.738 -0.504 0.000 1.271 215 Q HN 0.903 nan 8.270 nan 0.000 0.450 216 G N 1.434 109.650 108.800 -0.974 0.000 4.044 216 G HA2 0.207 4.170 3.960 0.004 0.000 0.297 216 G HA3 0.207 4.170 3.960 0.004 0.000 0.297 216 G C 0.111 174.585 174.900 -0.709 0.000 1.101 216 G CA -0.207 44.236 45.100 -1.094 0.000 0.884 216 G HN 0.579 nan 8.290 nan 0.000 0.538 217 S N -0.180 115.352 115.700 -0.280 0.000 2.441 217 S HA 0.145 4.617 4.470 0.004 0.000 0.224 217 S C 0.302 174.787 174.600 -0.192 0.000 1.043 217 S CA 0.383 58.493 58.200 -0.150 0.000 0.948 217 S CB 0.101 63.174 63.200 -0.212 0.000 0.810 217 S HN 0.585 nan 8.310 nan 0.000 0.504 218 H N 0.094 119.316 119.070 0.253 0.000 2.667 218 H HA 0.478 5.037 4.556 0.004 0.000 0.353 218 H C -0.605 174.765 175.328 0.070 0.000 1.072 218 H CA -0.975 55.174 56.048 0.168 0.000 1.214 218 H CB 1.457 31.256 29.762 0.062 0.000 1.600 218 H HN 0.065 nan 8.280 nan 0.000 0.527 219 V N 1.778 121.680 119.914 -0.020 0.000 2.715 219 V HA 0.312 4.435 4.120 0.004 0.000 0.299 219 V C -2.002 174.011 176.094 -0.135 0.000 1.054 219 V CA -1.437 60.663 62.300 -0.333 0.000 1.077 219 V CB 0.301 31.904 31.823 -0.365 0.000 0.972 219 V HN 0.645 nan 8.190 nan 0.000 0.484 220 P HA 0.340 nan 4.420 nan 0.000 0.284 220 P C -1.193 176.024 177.300 -0.139 0.000 1.253 220 P CA -0.374 62.591 63.100 -0.224 0.000 0.800 220 P CB 0.527 32.169 31.700 -0.096 0.000 0.961 221 Y N 0.900 121.185 120.300 -0.025 0.000 2.511 221 Y HA 0.298 4.851 4.550 0.005 0.000 0.332 221 Y C 1.602 177.459 175.900 -0.071 0.000 1.177 221 Y CA -0.010 58.012 58.100 -0.130 0.000 1.422 221 Y CB -0.069 38.361 38.460 -0.049 0.000 1.271 221 Y HN 0.358 nan 8.280 nan 0.000 0.550 222 T N -0.159 114.354 114.554 -0.069 0.000 2.906 222 T HA 0.793 5.145 4.350 0.004 0.000 0.295 222 T C -1.009 173.644 174.700 -0.079 0.000 1.075 222 T CA -0.945 61.171 62.100 0.028 0.000 1.005 222 T CB 1.506 70.397 68.868 0.039 0.000 1.136 222 T HN 0.209 nan 8.240 nan 0.000 0.498 223 F N -0.060 119.971 119.950 0.136 0.000 2.556 223 F HA 0.710 5.238 4.527 0.002 0.000 0.327 223 F C 1.184 177.057 175.800 0.122 0.000 1.059 223 F CA -0.586 57.509 58.000 0.158 0.000 0.953 223 F CB 1.708 40.764 39.000 0.093 0.000 1.227 223 F HN 1.009 nan 8.300 nan 0.000 0.478 224 G N -0.050 108.968 108.800 0.365 0.000 2.616 224 G HA2 0.386 4.348 3.960 0.004 0.000 0.268 224 G HA3 0.386 4.348 3.960 0.004 0.000 0.268 224 G C 0.936 176.053 174.900 0.363 0.000 1.213 224 G CA -0.249 45.017 45.100 0.276 0.000 0.926 224 G HN 0.923 nan 8.290 nan 0.000 0.523 225 G N -1.422 107.534 108.800 0.261 0.000 2.598 225 G HA2 0.462 4.424 3.960 0.004 0.000 0.215 225 G HA3 0.462 4.424 3.960 0.004 0.000 0.215 225 G C 0.976 176.024 174.900 0.246 0.000 1.131 225 G CA 0.975 46.224 45.100 0.249 0.000 0.785 225 G HN 1.980 nan 8.290 nan 0.000 0.539 226 G N -1.981 106.906 108.800 0.145 0.000 2.712 226 G HA2 0.192 4.154 3.960 0.004 0.000 0.686 226 G HA3 0.192 4.154 3.960 0.004 0.000 0.686 226 G C -0.646 174.211 174.900 -0.073 0.000 1.181 226 G CA -0.362 44.591 45.100 -0.245 0.000 0.762 226 G HN 0.623 nan 8.290 nan 0.000 0.641 227 T N 1.577 116.091 114.554 -0.068 0.000 2.881 227 T HA 0.506 4.859 4.350 0.004 0.000 0.291 227 T C 0.046 174.787 174.700 0.070 0.000 0.990 227 T CA -0.625 61.503 62.100 0.048 0.000 0.976 227 T CB 1.613 70.550 68.868 0.114 0.000 0.970 227 T HN 0.720 nan 8.240 nan 0.000 0.438 228 K N 3.805 124.237 120.400 0.054 0.000 2.267 228 K HA 0.434 4.757 4.320 0.004 0.000 0.282 228 K C -0.705 175.955 176.600 0.100 0.000 1.078 228 K CA -0.733 55.597 56.287 0.072 0.000 0.903 228 K CB 0.381 32.906 32.500 0.041 0.000 1.111 228 K HN 0.350 nan 8.250 nan 0.000 0.475 229 L N 5.925 127.248 121.223 0.167 0.000 2.260 229 L HA 0.231 4.573 4.340 0.004 0.000 0.289 229 L C -0.655 176.281 176.870 0.111 0.000 1.057 229 L CA 0.463 55.390 54.840 0.145 0.000 0.811 229 L CB 0.521 42.728 42.059 0.247 0.000 1.184 229 L HN 0.727 nan 8.230 nan 0.000 0.429 230 E N 4.551 124.791 120.200 0.068 0.000 2.392 230 E HA 0.400 4.752 4.350 0.004 0.000 0.269 230 E C -0.901 175.721 176.600 0.038 0.000 0.924 230 E CA -1.150 55.282 56.400 0.052 0.000 0.784 230 E CB 1.556 31.281 29.700 0.042 0.000 1.292 230 E HN 0.217 nan 8.360 nan 0.000 0.447 231 I N 1.717 122.306 120.570 0.032 0.000 2.683 231 I HA -0.017 4.156 4.170 0.004 0.000 0.286 231 I C 0.601 176.729 176.117 0.017 0.000 1.175 231 I CA 0.199 61.512 61.300 0.023 0.000 1.429 231 I CB 0.208 38.221 38.000 0.021 0.000 1.371 231 I HN 0.638 nan 8.210 nan 0.000 0.569 232 K N 7.192 127.599 120.400 0.012 0.000 2.378 232 K HA 0.189 4.511 4.320 0.004 0.000 0.288 232 K C -0.143 176.462 176.600 0.009 0.000 1.057 232 K CA 0.103 56.395 56.287 0.009 0.000 0.971 232 K CB 0.442 32.945 32.500 0.004 0.000 0.975 232 K HN 0.497 nan 8.250 nan 0.000 0.475 233 R N 0.000 120.506 120.500 0.010 0.000 2.786 233 R HA 0.000 4.342 4.340 0.004 0.000 0.208 233 R CA 0.000 56.105 56.100 0.009 0.000 0.921 233 R CB 0.000 30.305 30.300 0.009 0.000 0.687 233 R HN 0.000 nan 8.270 nan 0.000 0.535