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 2j9h_1_B DATA FIRST_RESID 2 DATA SEQUENCE PPYTVVYFPV RGRSAALRML LADQGQSWKE EVVTVETWQE GSLKASALYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE AKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGSL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.086 177.300 -0.357 0.000 1.155 2 P CA 0.000 62.663 63.100 -0.729 0.000 0.800 2 P CB 0.000 31.258 31.700 -0.737 0.000 0.726 3 P HA 0.405 nan 4.420 nan 0.000 0.274 3 P C -1.139 175.895 177.300 -0.444 0.000 1.246 3 P CA -0.076 62.783 63.100 -0.402 0.000 0.795 3 P CB 0.252 31.845 31.700 -0.177 0.000 1.006 4 Y N -0.882 119.391 120.300 -0.045 0.000 2.352 4 Y HA 0.530 5.079 4.550 -0.000 0.000 0.339 4 Y C 0.390 176.183 175.900 -0.178 0.000 0.992 4 Y CA -0.527 57.447 58.100 -0.210 0.000 1.100 4 Y CB 1.436 39.894 38.460 -0.003 0.000 1.192 4 Y HN 0.130 nan 8.280 nan 0.000 0.458 5 T N 2.915 117.290 114.554 -0.298 0.000 2.881 5 T HA 0.392 4.741 4.350 -0.001 0.000 0.291 5 T C -1.064 173.496 174.700 -0.233 0.000 0.990 5 T CA -0.688 61.330 62.100 -0.137 0.000 0.976 5 T CB 1.178 69.967 68.868 -0.131 0.000 0.970 5 T HN 0.520 nan 8.240 nan 0.000 0.438 6 V N 4.203 124.164 119.914 0.078 0.000 2.370 6 V HA 0.674 4.793 4.120 -0.001 0.000 0.279 6 V C -0.645 175.541 176.094 0.154 0.000 1.029 6 V CA -0.380 62.008 62.300 0.147 0.000 0.870 6 V CB 0.819 32.757 31.823 0.192 0.000 0.984 6 V HN 0.672 nan 8.190 nan 0.000 0.451 7 V N 8.732 128.717 119.914 0.118 0.000 2.311 7 V HA 0.556 4.676 4.120 -0.001 0.000 0.275 7 V C -0.534 175.643 176.094 0.139 0.000 1.022 7 V CA -0.313 62.048 62.300 0.101 0.000 0.830 7 V CB 0.428 32.288 31.823 0.063 0.000 1.012 7 V HN 0.929 nan 8.190 nan 0.000 0.452 8 Y N 4.201 124.443 120.300 -0.096 0.000 2.689 8 Y HA 0.631 5.181 4.550 -0.001 0.000 0.333 8 Y C -0.718 175.050 175.900 -0.220 0.000 1.208 8 Y CA -2.040 55.949 58.100 -0.185 0.000 1.055 8 Y CB 1.603 40.064 38.460 0.001 0.000 1.304 8 Y HN 0.464 nan 8.280 nan 0.000 0.455 9 F N 4.215 123.734 119.950 -0.719 0.000 2.450 9 F HA 0.314 4.841 4.527 -0.001 0.000 0.339 9 F C -1.596 174.019 175.800 -0.309 0.000 1.146 9 F CA -1.791 55.891 58.000 -0.530 0.000 1.267 9 F CB 0.171 38.764 39.000 -0.678 0.000 1.178 9 F HN 0.208 nan 8.300 nan 0.000 0.585 10 P HA 0.055 nan 4.420 nan 0.000 0.235 10 P C -0.776 176.551 177.300 0.045 0.000 1.720 10 P CA 0.401 63.536 63.100 0.058 0.000 1.003 10 P CB -0.339 31.390 31.700 0.048 0.000 1.968 11 V N -1.050 118.904 119.914 0.066 0.000 3.114 11 V HA 0.462 4.581 4.120 -0.001 0.000 0.308 11 V C 1.291 177.547 176.094 0.270 0.000 1.168 11 V CA -1.181 61.180 62.300 0.102 0.000 1.015 11 V CB 2.556 34.409 31.823 0.050 0.000 1.050 11 V HN -0.079 nan 8.190 nan 0.000 0.433 12 R N 2.230 122.854 120.500 0.207 0.000 2.061 12 R HA 0.222 4.561 4.340 -0.001 0.000 0.230 12 R C 1.753 178.263 176.300 0.350 0.000 1.140 12 R CA 1.780 58.027 56.100 0.244 0.000 0.940 12 R CB -0.866 29.498 30.300 0.107 0.000 0.839 12 R HN 1.465 nan 8.270 nan 0.000 0.429 13 G N 0.985 109.980 108.800 0.325 0.000 2.660 13 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.338 13 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.338 13 G C 0.256 175.280 174.900 0.208 0.000 1.336 13 G CA 0.918 46.234 45.100 0.361 0.000 0.990 13 G HN 0.434 nan 8.290 nan 0.000 0.537 14 R N 0.580 121.173 120.500 0.155 0.000 2.404 14 R HA 0.327 4.667 4.340 -0.001 0.000 0.236 14 R C 1.516 177.670 176.300 -0.243 0.000 1.044 14 R CA 0.678 56.760 56.100 -0.029 0.000 1.133 14 R CB 0.028 30.338 30.300 0.016 0.000 1.142 14 R HN 0.260 nan 8.270 nan 0.000 0.512 15 S N -0.511 115.011 115.700 -0.296 0.000 2.604 15 S HA 0.132 4.602 4.470 -0.001 0.000 0.235 15 S C 1.669 176.216 174.600 -0.088 0.000 1.043 15 S CA 0.118 58.134 58.200 -0.307 0.000 0.997 15 S CB 1.004 63.912 63.200 -0.487 0.000 0.956 15 S HN 0.404 nan 8.310 nan 0.000 0.535 16 A N 1.998 124.846 122.820 0.046 0.000 1.958 16 A HA -0.061 4.259 4.320 -0.001 0.000 0.221 16 A C 2.203 179.843 177.584 0.094 0.000 1.178 16 A CA 2.014 54.158 52.037 0.179 0.000 0.642 16 A CB -0.852 18.279 19.000 0.220 0.000 0.816 16 A HN 0.545 nan 8.150 nan 0.000 0.453 17 A N -0.216 122.602 122.820 -0.002 0.000 1.935 17 A HA 0.192 4.511 4.320 -0.001 0.000 0.214 17 A C 2.106 179.578 177.584 -0.187 0.000 1.178 17 A CA 1.278 53.298 52.037 -0.028 0.000 0.640 17 A CB -0.647 18.358 19.000 0.009 0.000 0.825 17 A HN 0.989 nan 8.150 nan 0.000 0.447 18 L N -1.472 119.589 121.223 -0.270 0.000 2.093 18 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 18 L C 2.178 178.683 176.870 -0.609 0.000 1.085 18 L CA 1.937 56.507 54.840 -0.449 0.000 0.755 18 L CB -0.775 40.999 42.059 -0.474 0.000 0.904 18 L HN 0.159 nan 8.230 nan 0.000 0.435 19 R N -0.168 120.020 120.500 -0.520 0.000 2.070 19 R HA -0.061 4.279 4.340 -0.001 0.000 0.233 19 R C 2.355 178.086 176.300 -0.949 0.000 1.137 19 R CA 2.201 57.867 56.100 -0.724 0.000 0.945 19 R CB -0.553 29.715 30.300 -0.053 0.000 0.845 19 R HN 0.421 nan 8.270 nan 0.000 0.430 20 M N 0.584 119.794 119.600 -0.650 0.000 2.088 20 M HA -0.259 4.221 4.480 -0.001 0.000 0.256 20 M C 2.469 178.342 176.300 -0.711 0.000 1.071 20 M CA 1.732 56.665 55.300 -0.612 0.000 1.097 20 M CB -0.605 31.924 32.600 -0.117 0.000 1.315 20 M HN 0.263 nan 8.290 nan 0.000 0.406 21 L N 0.746 121.394 121.223 -0.957 0.000 1.971 21 L HA -0.278 4.061 4.340 -0.001 0.000 0.215 21 L C 2.401 178.780 176.870 -0.818 0.000 1.072 21 L CA 1.589 55.580 54.840 -1.414 0.000 0.758 21 L CB -0.369 40.987 42.059 -1.171 0.000 0.889 21 L HN 0.282 nan 8.230 nan 0.000 0.433 22 L N -0.290 120.491 121.223 -0.736 0.000 1.997 22 L HA -0.307 4.032 4.340 -0.001 0.000 0.216 22 L C 2.835 179.548 176.870 -0.263 0.000 1.074 22 L CA 1.603 56.121 54.840 -0.537 0.000 0.763 22 L CB -0.875 40.706 42.059 -0.796 0.000 0.890 22 L HN 0.458 nan 8.230 nan 0.000 0.434 23 A N -0.308 122.320 122.820 -0.320 0.000 1.877 23 A HA -0.312 4.008 4.320 -0.001 0.000 0.216 23 A C 1.965 179.498 177.584 -0.085 0.000 1.186 23 A CA 2.201 54.169 52.037 -0.115 0.000 0.620 23 A CB -0.791 17.984 19.000 -0.375 0.000 0.822 23 A HN 0.496 nan 8.150 nan 0.000 0.443 24 D N -1.305 119.003 120.400 -0.154 0.000 2.178 24 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 24 D C 1.805 178.096 176.300 -0.016 0.000 0.980 24 D CA 1.071 55.060 54.000 -0.019 0.000 0.842 24 D CB 0.020 40.896 40.800 0.126 0.000 0.948 24 D HN 0.277 nan 8.370 nan 0.000 0.472 25 Q N -0.524 119.223 119.800 -0.088 0.000 2.444 25 Q HA 0.154 4.494 4.340 -0.001 0.000 0.206 25 Q C 1.259 177.260 176.000 0.001 0.000 0.948 25 Q CA 0.793 56.565 55.803 -0.052 0.000 0.946 25 Q CB 0.477 29.146 28.738 -0.114 0.000 1.027 25 Q HN 0.417 nan 8.270 nan 0.000 0.513 26 G N 1.019 109.833 108.800 0.023 0.000 2.160 26 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 26 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 26 G C 0.044 175.002 174.900 0.097 0.000 1.022 26 G CA 0.082 45.218 45.100 0.059 0.000 0.741 26 G HN 0.208 nan 8.290 nan 0.000 0.508 27 Q N -0.133 119.745 119.800 0.130 0.000 2.241 27 Q HA 0.733 5.073 4.340 -0.001 0.000 0.262 27 Q C 0.280 176.493 176.000 0.356 0.000 1.014 27 Q CA 0.085 56.025 55.803 0.228 0.000 0.885 27 Q CB 1.954 30.838 28.738 0.243 0.000 1.311 27 Q HN 0.821 nan 8.270 nan 0.000 0.461 28 S N -0.359 115.571 115.700 0.383 0.000 2.526 28 S HA 0.830 5.299 4.470 -0.001 0.000 0.293 28 S C -1.173 173.707 174.600 0.468 0.000 1.092 28 S CA -0.860 57.528 58.200 0.314 0.000 0.980 28 S CB 1.198 64.462 63.200 0.106 0.000 1.048 28 S HN 0.670 nan 8.310 nan 0.000 0.483 29 W N 1.048 122.420 121.300 0.121 0.000 3.075 29 W HA 0.729 5.389 4.660 0.000 0.000 0.334 29 W C -1.338 175.224 176.519 0.071 0.000 1.243 29 W CA -1.105 56.311 57.345 0.119 0.000 1.170 29 W CB 1.007 30.564 29.460 0.161 0.000 1.452 29 W HN 0.815 nan 8.180 nan 0.000 0.572 30 K N 1.714 122.220 120.400 0.176 0.000 2.201 30 K HA 0.206 4.526 4.320 -0.001 0.000 0.278 30 K C -0.455 176.259 176.600 0.190 0.000 1.027 30 K CA -0.240 56.085 56.287 0.064 0.000 0.909 30 K CB 1.038 33.565 32.500 0.045 0.000 1.062 30 K HN 0.438 nan 8.250 nan 0.000 0.465 31 E N 3.802 124.060 120.200 0.097 0.000 2.001 31 E HA 0.067 4.416 4.350 -0.001 0.000 0.279 31 E C -0.955 175.715 176.600 0.115 0.000 1.045 31 E CA -0.140 56.370 56.400 0.185 0.000 0.833 31 E CB 1.165 30.963 29.700 0.163 0.000 1.077 31 E HN 0.594 nan 8.360 nan 0.000 0.397 32 E N 1.619 121.888 120.200 0.115 0.000 2.290 32 E HA 0.195 4.544 4.350 -0.001 0.000 0.277 32 E C -0.613 176.034 176.600 0.079 0.000 1.035 32 E CA -0.291 56.155 56.400 0.075 0.000 0.873 32 E CB 1.094 30.827 29.700 0.054 0.000 1.029 32 E HN 0.114 nan 8.360 nan 0.000 0.419 33 V N 4.171 124.118 119.914 0.055 0.000 2.513 33 V HA 0.323 4.443 4.120 -0.001 0.000 0.299 33 V C -0.288 175.812 176.094 0.011 0.000 1.035 33 V CA -0.839 61.486 62.300 0.042 0.000 0.889 33 V CB 1.772 33.627 31.823 0.053 0.000 0.988 33 V HN 0.365 nan 8.190 nan 0.000 0.440 34 V N 3.579 123.464 119.914 -0.049 0.000 2.380 34 V HA 0.374 4.494 4.120 -0.001 0.000 0.286 34 V C 0.491 176.605 176.094 0.035 0.000 1.015 34 V CA -0.525 61.744 62.300 -0.050 0.000 0.834 34 V CB 1.663 33.365 31.823 -0.202 0.000 1.009 34 V HN 1.056 nan 8.190 nan 0.000 0.428 35 T N 1.534 116.154 114.554 0.111 0.000 2.813 35 T HA 0.294 4.644 4.350 -0.001 0.000 0.297 35 T C 1.393 176.248 174.700 0.258 0.000 1.036 35 T CA -0.336 61.858 62.100 0.156 0.000 1.044 35 T CB 1.443 70.373 68.868 0.103 0.000 0.993 35 T HN 0.187 nan 8.240 nan 0.000 0.535 36 V N 1.524 121.570 119.914 0.220 0.000 2.392 36 V HA -0.158 3.961 4.120 -0.001 0.000 0.249 36 V C 2.718 178.952 176.094 0.233 0.000 1.059 36 V CA 2.144 64.588 62.300 0.240 0.000 1.051 36 V CB -1.258 30.617 31.823 0.086 0.000 0.658 36 V HN 0.880 nan 8.190 nan 0.000 0.455 37 E N 0.516 120.805 120.200 0.149 0.000 2.049 37 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 37 E C 2.335 179.009 176.600 0.124 0.000 1.007 37 E CA 2.155 58.622 56.400 0.111 0.000 0.809 37 E CB -0.779 28.964 29.700 0.072 0.000 0.749 37 E HN 0.598 nan 8.360 nan 0.000 0.450 38 T N 0.293 114.934 114.554 0.144 0.000 2.720 38 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 38 T C 1.332 176.147 174.700 0.192 0.000 1.037 38 T CA 1.247 63.430 62.100 0.138 0.000 1.144 38 T CB -0.447 68.501 68.868 0.132 0.000 0.864 38 T HN 0.394 nan 8.240 nan 0.000 0.444 39 W N 1.745 123.087 121.300 0.071 0.000 2.358 39 W HA -0.102 4.558 4.660 -0.001 0.000 0.303 39 W C 2.245 178.807 176.519 0.073 0.000 1.208 39 W CA 0.960 58.365 57.345 0.099 0.000 1.274 39 W CB -0.198 29.418 29.460 0.259 0.000 1.138 39 W HN 0.217 nan 8.180 nan 0.000 0.515 40 Q N 0.788 120.674 119.800 0.144 0.000 2.364 40 Q HA -0.208 4.132 4.340 -0.001 0.000 0.209 40 Q C 1.927 177.898 176.000 -0.047 0.000 0.977 40 Q CA 1.114 56.930 55.803 0.023 0.000 0.885 40 Q CB -0.248 28.534 28.738 0.073 0.000 0.941 40 Q HN 0.278 nan 8.270 nan 0.000 0.464 41 E N -0.304 119.873 120.200 -0.038 0.000 2.058 41 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 41 E C 1.123 177.651 176.600 -0.120 0.000 0.997 41 E CA 1.581 57.946 56.400 -0.058 0.000 0.801 41 E CB -0.090 29.592 29.700 -0.031 0.000 0.746 41 E HN 0.576 nan 8.360 nan 0.000 0.450 42 G N -0.780 107.891 108.800 -0.216 0.000 2.179 42 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 42 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 42 G C 1.243 175.992 174.900 -0.251 0.000 0.990 42 G CA 0.824 45.748 45.100 -0.293 0.000 0.646 42 G HN 0.301 nan 8.290 nan 0.000 0.517 43 S N -0.299 115.296 115.700 -0.175 0.000 2.357 43 S HA 0.169 4.638 4.470 -0.001 0.000 0.221 43 S C 2.231 176.766 174.600 -0.108 0.000 1.031 43 S CA 1.121 59.255 58.200 -0.109 0.000 0.982 43 S CB -0.189 62.979 63.200 -0.054 0.000 0.853 43 S HN 0.408 nan 8.310 nan 0.000 0.458 44 L N 1.881 123.042 121.223 -0.104 0.000 1.976 44 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 44 L C 2.608 179.431 176.870 -0.078 0.000 1.071 44 L CA 1.718 56.560 54.840 0.004 0.000 0.746 44 L CB -0.460 41.723 42.059 0.207 0.000 0.890 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 K N 0.074 120.161 120.400 -0.521 0.000 2.089 45 K HA -0.261 4.059 4.320 -0.001 0.000 0.210 45 K C 1.849 178.325 176.600 -0.206 0.000 1.048 45 K CA 1.748 57.718 56.287 -0.527 0.000 0.926 45 K CB -0.198 31.658 32.500 -1.073 0.000 0.714 45 K HN 0.396 nan 8.250 nan 0.000 0.448 46 A N 0.775 123.474 122.820 -0.200 0.000 1.933 46 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 46 A C 2.129 179.664 177.584 -0.081 0.000 1.175 46 A CA 2.079 54.042 52.037 -0.124 0.000 0.628 46 A CB -0.549 18.384 19.000 -0.112 0.000 0.814 46 A HN 0.620 nan 8.150 nan 0.000 0.444 47 S N 0.142 115.811 115.700 -0.052 0.000 2.388 47 S HA 0.403 4.873 4.470 -0.001 0.000 0.223 47 S C 1.277 175.846 174.600 -0.052 0.000 1.034 47 S CA 0.288 58.477 58.200 -0.017 0.000 0.963 47 S CB -0.966 62.256 63.200 0.037 0.000 0.827 47 S HN 1.055 nan 8.310 nan 0.000 0.481 48 A N 2.318 125.108 122.820 -0.049 0.000 2.598 48 A HA 0.222 4.541 4.320 -0.001 0.000 0.239 48 A C 1.159 178.412 177.584 -0.553 0.000 1.032 48 A CA -0.105 51.739 52.037 -0.321 0.000 0.760 48 A CB -0.319 18.679 19.000 -0.004 0.000 0.946 48 A HN 0.501 nan 8.150 nan 0.000 0.512 49 L N 2.790 123.333 121.223 -1.134 0.000 2.083 49 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 49 L C 1.065 177.516 176.870 -0.699 0.000 1.083 49 L CA 2.068 56.418 54.840 -0.816 0.000 0.752 49 L CB -0.420 41.113 42.059 -0.876 0.000 0.899 49 L HN 0.754 nan 8.230 nan 0.000 0.433 50 Y N -0.760 119.396 120.300 -0.239 0.000 2.696 50 Y HA 0.511 5.061 4.550 0.001 0.000 0.260 50 Y C 1.509 177.409 175.900 0.000 0.000 1.165 50 Y CA -0.397 57.659 58.100 -0.072 0.000 1.189 50 Y CB -0.119 38.329 38.460 -0.020 0.000 1.180 50 Y HN 0.100 nan 8.280 nan 0.000 0.538 51 G N 0.901 109.749 108.800 0.079 0.000 2.283 51 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.280 51 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.280 51 G C -0.097 175.073 174.900 0.450 0.000 1.029 51 G CA 0.327 45.543 45.100 0.193 0.000 0.840 51 G HN 0.429 nan 8.290 nan 0.000 0.505 52 Q N -1.522 118.505 119.800 0.378 0.000 2.418 52 Q HA 0.697 5.036 4.340 -0.001 0.000 0.282 52 Q C -0.262 175.901 176.000 0.272 0.000 1.044 52 Q CA -0.924 55.077 55.803 0.330 0.000 0.813 52 Q CB 2.099 30.985 28.738 0.247 0.000 1.428 52 Q HN 0.262 nan 8.270 nan 0.000 0.402 53 L N 1.031 122.344 121.223 0.149 0.000 2.313 53 L HA 0.643 4.983 4.340 -0.001 0.000 0.268 53 L C -2.230 174.827 176.870 0.310 0.000 1.010 53 L CA -2.195 52.760 54.840 0.191 0.000 0.814 53 L CB 0.905 42.922 42.059 -0.071 0.000 1.304 53 L HN 0.367 nan 8.230 nan 0.000 0.441 54 P HA 0.210 nan 4.420 nan 0.000 0.272 54 P C -1.341 176.073 177.300 0.191 0.000 1.230 54 P CA -0.486 62.700 63.100 0.143 0.000 0.788 54 P CB 0.661 32.284 31.700 -0.129 0.000 0.949 55 K N 1.406 121.897 120.400 0.153 0.000 2.324 55 K HA 0.577 4.897 4.320 -0.001 0.000 0.253 55 K C -1.893 174.752 176.600 0.074 0.000 0.932 55 K CA -0.657 55.671 56.287 0.068 0.000 0.799 55 K CB 0.934 33.487 32.500 0.089 0.000 1.154 55 K HN 0.314 nan 8.250 nan 0.000 0.425 56 F N 2.832 122.664 119.950 -0.196 0.000 2.539 56 F HA 0.321 4.848 4.527 -0.000 0.000 0.318 56 F C -0.888 174.818 175.800 -0.156 0.000 1.135 56 F CA -0.519 57.394 58.000 -0.145 0.000 0.915 56 F CB 1.939 40.846 39.000 -0.155 0.000 1.176 56 F HN 0.370 nan 8.300 nan 0.000 0.440 57 Q N 3.999 123.514 119.800 -0.474 0.000 2.293 57 Q HA 0.234 4.573 4.340 -0.001 0.000 0.261 57 Q C -1.634 174.113 176.000 -0.422 0.000 0.960 57 Q CA -0.450 55.154 55.803 -0.331 0.000 0.882 57 Q CB 2.014 30.611 28.738 -0.234 0.000 1.275 57 Q HN 0.636 nan 8.270 nan 0.000 0.445 58 D N 1.846 122.173 120.400 -0.122 0.000 2.440 58 D HA 0.432 5.072 4.640 -0.001 0.000 0.252 58 D C 0.688 176.978 176.300 -0.018 0.000 1.180 58 D CA 0.535 54.565 54.000 0.050 0.000 0.894 58 D CB 0.560 41.601 40.800 0.402 0.000 1.111 58 D HN 0.740 nan 8.370 nan 0.000 0.544 59 G N 4.903 113.643 108.800 -0.100 0.000 2.602 59 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.310 59 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.310 59 G C 0.615 175.475 174.900 -0.067 0.000 1.183 59 G CA 0.805 45.854 45.100 -0.085 0.000 0.979 59 G HN 0.633 nan 8.290 nan 0.000 0.545 60 D N 0.319 120.694 120.400 -0.042 0.000 2.368 60 D HA 0.374 5.014 4.640 -0.001 0.000 0.218 60 D C 0.898 177.173 176.300 -0.042 0.000 1.112 60 D CA -0.158 53.818 54.000 -0.040 0.000 0.834 60 D CB 0.346 41.129 40.800 -0.028 0.000 0.953 60 D HN 0.524 nan 8.370 nan 0.000 0.505 61 L N 1.085 122.280 121.223 -0.047 0.000 2.282 61 L HA 0.487 4.827 4.340 -0.001 0.000 0.288 61 L C -1.103 175.710 176.870 -0.095 0.000 1.033 61 L CA 0.066 54.868 54.840 -0.063 0.000 0.807 61 L CB 1.322 43.342 42.059 -0.065 0.000 1.209 61 L HN -0.151 nan 8.230 nan 0.000 0.423 62 T N 6.295 120.784 114.554 -0.107 0.000 2.771 62 T HA 0.607 4.956 4.350 -0.001 0.000 0.281 62 T C -0.547 174.007 174.700 -0.243 0.000 0.982 62 T CA -0.360 61.635 62.100 -0.175 0.000 0.978 62 T CB 1.397 70.167 68.868 -0.164 0.000 0.930 62 T HN 0.362 nan 8.240 nan 0.000 0.447 63 L N 3.732 124.764 121.223 -0.318 0.000 2.386 63 L HA 0.607 4.947 4.340 -0.001 0.000 0.271 63 L C -1.151 175.458 176.870 -0.435 0.000 0.993 63 L CA -0.888 53.788 54.840 -0.272 0.000 0.819 63 L CB 1.459 43.444 42.059 -0.122 0.000 1.294 63 L HN 0.629 nan 8.230 nan 0.000 0.414 64 Y N 1.486 121.829 120.300 0.072 0.000 2.602 64 Y HA 0.708 5.257 4.550 -0.001 0.000 0.330 64 Y C -0.339 175.626 175.900 0.108 0.000 1.114 64 Y CA -0.934 57.233 58.100 0.112 0.000 1.182 64 Y CB 1.084 39.638 38.460 0.156 0.000 1.305 64 Y HN 0.465 nan 8.280 nan 0.000 0.502 65 Q N -0.193 119.775 119.800 0.280 0.000 2.554 65 Q HA -0.131 4.208 4.340 -0.001 0.000 0.224 65 Q C 0.808 176.820 176.000 0.020 0.000 1.291 65 Q CA 0.536 56.423 55.803 0.140 0.000 0.526 65 Q CB -0.962 27.858 28.738 0.137 0.000 0.663 65 Q HN 1.020 nan 8.270 nan 0.000 0.319 66 S N 1.166 116.858 115.700 -0.013 0.000 2.387 66 S HA -0.195 4.274 4.470 -0.001 0.000 0.230 66 S C 1.164 175.685 174.600 -0.132 0.000 1.035 66 S CA 1.530 59.673 58.200 -0.095 0.000 1.014 66 S CB 0.023 63.172 63.200 -0.083 0.000 0.836 66 S HN 0.631 nan 8.310 nan 0.000 0.466 67 N N 1.115 119.763 118.700 -0.086 0.000 2.354 67 N HA 0.020 4.759 4.740 -0.001 0.000 0.179 67 N C 1.644 177.050 175.510 -0.172 0.000 1.021 67 N CA 1.357 54.337 53.050 -0.115 0.000 0.887 67 N CB -0.696 37.767 38.487 -0.039 0.000 0.974 67 N HN 0.491 nan 8.380 nan 0.000 0.437 68 T N 2.057 116.546 114.554 -0.109 0.000 2.674 68 T HA -0.004 4.346 4.350 -0.001 0.000 0.265 68 T C 2.149 176.744 174.700 -0.176 0.000 1.039 68 T CA 0.753 62.794 62.100 -0.098 0.000 1.150 68 T CB -0.168 68.689 68.868 -0.018 0.000 0.864 68 T HN 0.114 nan 8.240 nan 0.000 0.427 69 I N 1.021 121.452 120.570 -0.231 0.000 2.068 69 I HA -0.231 3.939 4.170 -0.001 0.000 0.238 69 I C 2.403 178.254 176.117 -0.444 0.000 1.046 69 I CA 1.460 62.517 61.300 -0.404 0.000 1.306 69 I CB -0.635 37.033 38.000 -0.553 0.000 1.023 69 I HN 0.185 nan 8.210 nan 0.000 0.399 70 L N 0.002 120.959 121.223 -0.443 0.000 2.034 70 L HA -0.301 4.039 4.340 -0.001 0.000 0.217 70 L C 2.856 179.255 176.870 -0.785 0.000 1.077 70 L CA 1.702 56.236 54.840 -0.511 0.000 0.769 70 L CB -0.660 41.164 42.059 -0.391 0.000 0.890 70 L HN 0.250 nan 8.230 nan 0.000 0.435 71 R N -1.297 118.717 120.500 -0.811 0.000 2.075 71 R HA -0.187 4.153 4.340 -0.001 0.000 0.232 71 R C 2.304 178.423 176.300 -0.301 0.000 1.126 71 R CA 1.493 57.089 56.100 -0.839 0.000 0.963 71 R CB -0.504 29.551 30.300 -0.408 0.000 0.858 71 R HN 0.452 nan 8.270 nan 0.000 0.435 72 H N 0.532 119.437 119.070 -0.274 0.000 2.387 72 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 72 H C 1.659 176.898 175.328 -0.149 0.000 1.099 72 H CA 1.496 57.453 56.048 -0.151 0.000 1.315 72 H CB 0.049 29.734 29.762 -0.128 0.000 1.380 72 H HN 0.003 nan 8.280 nan 0.000 0.513 73 L N 0.032 121.043 121.223 -0.354 0.000 2.109 73 L HA 0.067 4.407 4.340 -0.001 0.000 0.207 73 L C 2.840 179.580 176.870 -0.217 0.000 1.086 73 L CA 1.567 56.191 54.840 -0.360 0.000 0.760 73 L CB -0.992 40.821 42.059 -0.410 0.000 0.910 73 L HN 0.540 nan 8.230 nan 0.000 0.437 74 G N -0.946 107.764 108.800 -0.149 0.000 2.421 74 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.216 74 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.216 74 G C 1.855 176.875 174.900 0.200 0.000 1.171 74 G CA 0.802 45.971 45.100 0.115 0.000 0.775 74 G HN 0.275 nan 8.290 nan 0.000 0.543 75 R N 0.181 120.793 120.500 0.186 0.000 2.120 75 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 75 R C 2.825 179.110 176.300 -0.024 0.000 1.123 75 R CA 2.064 58.231 56.100 0.111 0.000 0.975 75 R CB -0.243 30.084 30.300 0.046 0.000 0.866 75 R HN 0.526 nan 8.270 nan 0.000 0.446 76 T N -2.346 112.127 114.554 -0.135 0.000 2.983 76 T HA 0.062 4.411 4.350 -0.001 0.000 0.250 76 T C 1.398 176.065 174.700 -0.056 0.000 1.037 76 T CA 0.139 62.161 62.100 -0.130 0.000 1.142 76 T CB 0.131 68.847 68.868 -0.253 0.000 0.876 76 T HN 0.022 nan 8.240 nan 0.000 0.455 77 L N 1.740 122.927 121.223 -0.060 0.000 2.612 77 L HA 0.406 4.746 4.340 -0.001 0.000 0.230 77 L C 1.772 178.640 176.870 -0.003 0.000 1.140 77 L CA 0.760 55.583 54.840 -0.029 0.000 0.896 77 L CB -1.337 40.687 42.059 -0.059 0.000 1.065 77 L HN 0.718 nan 8.230 nan 0.000 0.447 78 G N 1.011 109.822 108.800 0.020 0.000 2.295 78 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.287 78 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.287 78 G C 0.389 175.318 174.900 0.049 0.000 1.055 78 G CA 0.180 45.305 45.100 0.042 0.000 0.922 78 G HN 0.389 nan 8.290 nan 0.000 0.503 79 L N -0.758 120.515 121.223 0.085 0.000 3.047 79 L HA 0.425 4.765 4.340 -0.001 0.000 0.242 79 L C 0.324 177.273 176.870 0.133 0.000 1.315 79 L CA -0.605 54.277 54.840 0.069 0.000 1.042 79 L CB 0.241 42.344 42.059 0.074 0.000 1.420 79 L HN 0.201 nan 8.230 nan 0.000 0.517 80 Y N 0.911 121.242 120.300 0.051 0.000 2.685 80 Y HA 0.478 5.028 4.550 -0.001 0.000 0.257 80 Y C 0.931 176.825 175.900 -0.009 0.000 1.053 80 Y CA -0.497 57.645 58.100 0.070 0.000 1.106 80 Y CB 0.830 39.385 38.460 0.159 0.000 1.193 80 Y HN 0.390 nan 8.280 nan 0.000 0.602 81 G N 1.463 110.324 108.800 0.101 0.000 2.819 81 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.682 81 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.682 81 G C 0.733 175.664 174.900 0.051 0.000 1.481 81 G CA -0.081 45.051 45.100 0.053 0.000 0.904 81 G HN 0.520 nan 8.290 nan 0.000 0.563 82 K N -0.175 120.241 120.400 0.027 0.000 2.432 82 K HA 0.208 4.527 4.320 -0.001 0.000 0.196 82 K C 0.570 177.180 176.600 0.017 0.000 1.038 82 K CA 1.565 57.864 56.287 0.020 0.000 0.986 82 K CB 0.061 32.571 32.500 0.015 0.000 0.782 82 K HN 0.941 nan 8.250 nan 0.000 0.485 83 D N -1.782 118.629 120.400 0.019 0.000 2.713 83 D HA -0.101 4.539 4.640 -0.001 0.000 0.306 83 D C 0.129 176.434 176.300 0.008 0.000 1.299 83 D CA -0.819 53.186 54.000 0.009 0.000 0.823 83 D CB 0.595 41.400 40.800 0.008 0.000 1.353 83 D HN -0.088 nan 8.370 nan 0.000 0.447 84 Q N -0.683 119.116 119.800 -0.002 0.000 2.224 84 Q HA -0.197 4.143 4.340 -0.001 0.000 0.203 84 Q C 1.602 177.606 176.000 0.007 0.000 0.970 84 Q CA 1.370 57.168 55.803 -0.007 0.000 0.865 84 Q CB 0.117 28.847 28.738 -0.013 0.000 0.922 84 Q HN 0.596 nan 8.270 nan 0.000 0.445 85 Q N 0.370 120.176 119.800 0.010 0.000 2.020 85 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 85 Q C 1.668 177.681 176.000 0.023 0.000 0.982 85 Q CA 1.650 57.461 55.803 0.013 0.000 0.838 85 Q CB 0.045 28.788 28.738 0.008 0.000 0.899 85 Q HN 0.445 nan 8.270 nan 0.000 0.423 86 E N -0.130 120.086 120.200 0.026 0.000 2.106 86 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 86 E C 1.896 178.539 176.600 0.072 0.000 0.984 86 E CA 0.681 57.101 56.400 0.033 0.000 0.806 86 E CB -0.108 29.608 29.700 0.027 0.000 0.750 86 E HN 0.459 nan 8.360 nan 0.000 0.458 87 A N 1.645 124.528 122.820 0.104 0.000 1.884 87 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 87 A C 2.417 180.122 177.584 0.202 0.000 1.197 87 A CA 2.159 54.317 52.037 0.202 0.000 0.637 87 A CB -0.872 18.146 19.000 0.029 0.000 0.827 87 A HN 0.332 nan 8.150 nan 0.000 0.450 88 A N -0.702 122.178 122.820 0.100 0.000 1.972 88 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 88 A C 2.117 179.738 177.584 0.062 0.000 1.169 88 A CA 1.471 53.557 52.037 0.082 0.000 0.635 88 A CB -0.527 18.498 19.000 0.043 0.000 0.810 88 A HN 0.499 nan 8.150 nan 0.000 0.446 89 L N -0.721 120.524 121.223 0.036 0.000 2.313 89 L HA -0.073 4.267 4.340 -0.001 0.000 0.214 89 L C 2.334 179.187 176.870 -0.028 0.000 1.119 89 L CA 0.418 55.259 54.840 0.001 0.000 0.809 89 L CB -0.427 41.626 42.059 -0.009 0.000 0.933 89 L HN 0.218 nan 8.230 nan 0.000 0.449 90 V N -0.212 119.678 119.914 -0.040 0.000 2.358 90 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 90 V C 2.113 178.098 176.094 -0.182 0.000 1.047 90 V CA 1.743 63.915 62.300 -0.213 0.000 1.035 90 V CB -0.364 31.253 31.823 -0.342 0.000 0.658 90 V HN 0.389 nan 8.190 nan 0.000 0.452 91 D N -0.494 119.923 120.400 0.028 0.000 2.084 91 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 91 D C 2.067 178.411 176.300 0.074 0.000 0.990 91 D CA 1.626 55.703 54.000 0.129 0.000 0.826 91 D CB -0.302 40.619 40.800 0.202 0.000 0.971 91 D HN 0.341 nan 8.370 nan 0.000 0.453 92 M N 0.307 119.932 119.600 0.042 0.000 2.106 92 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 92 M C 1.934 178.246 176.300 0.021 0.000 1.068 92 M CA 1.295 56.606 55.300 0.019 0.000 1.100 92 M CB 0.081 32.678 32.600 -0.006 0.000 1.351 92 M HN -0.122 nan 8.290 nan 0.000 0.404 93 V N 0.309 120.233 119.914 0.016 0.000 2.307 93 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 93 V C 1.976 178.147 176.094 0.129 0.000 1.045 93 V CA 2.220 64.567 62.300 0.080 0.000 1.024 93 V CB -1.006 30.830 31.823 0.021 0.000 0.651 93 V HN 0.552 nan 8.190 nan 0.000 0.449 94 N N 0.117 118.849 118.700 0.054 0.000 2.188 94 N HA -0.156 4.584 4.740 -0.001 0.000 0.184 94 N C 1.471 177.055 175.510 0.123 0.000 1.018 94 N CA 1.227 54.336 53.050 0.098 0.000 0.858 94 N CB -0.155 38.447 38.487 0.191 0.000 0.989 94 N HN 0.393 nan 8.380 nan 0.000 0.426 95 D N -0.838 119.629 120.400 0.112 0.000 2.144 95 D HA -0.061 4.579 4.640 -0.001 0.000 0.199 95 D C 1.837 178.198 176.300 0.103 0.000 0.984 95 D CA 1.248 55.305 54.000 0.096 0.000 0.834 95 D CB -0.759 40.085 40.800 0.074 0.000 0.955 95 D HN 0.417 nan 8.370 nan 0.000 0.465 96 G N 0.554 109.429 108.800 0.124 0.000 2.418 96 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 96 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 96 G C 1.855 176.947 174.900 0.320 0.000 1.158 96 G CA 0.940 46.147 45.100 0.179 0.000 0.771 96 G HN 0.227 nan 8.290 nan 0.000 0.545 97 V N 1.183 121.269 119.914 0.287 0.000 2.219 97 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 97 V C 2.652 178.808 176.094 0.102 0.000 1.053 97 V CA 2.480 64.840 62.300 0.099 0.000 1.009 97 V CB -0.654 31.156 31.823 -0.022 0.000 0.636 97 V HN 0.484 nan 8.190 nan 0.000 0.445 98 E N 0.853 121.113 120.200 0.101 0.000 2.086 98 E HA -0.296 4.053 4.350 -0.001 0.000 0.205 98 E C 1.764 178.431 176.600 0.111 0.000 1.027 98 E CA 2.256 58.714 56.400 0.096 0.000 0.830 98 E CB -0.626 29.124 29.700 0.083 0.000 0.751 98 E HN 0.641 nan 8.360 nan 0.000 0.456 99 D N -0.475 119.992 120.400 0.112 0.000 2.106 99 D HA -0.178 4.462 4.640 -0.001 0.000 0.191 99 D C 1.911 178.297 176.300 0.142 0.000 0.997 99 D CA 1.337 55.404 54.000 0.111 0.000 0.834 99 D CB -0.493 40.360 40.800 0.088 0.000 0.956 99 D HN 0.241 nan 8.370 nan 0.000 0.448 100 L N 0.784 122.104 121.223 0.161 0.000 2.141 100 L HA -0.050 4.289 4.340 -0.001 0.000 0.209 100 L C 2.197 179.240 176.870 0.287 0.000 1.094 100 L CA 1.443 56.403 54.840 0.200 0.000 0.763 100 L CB -0.407 41.740 42.059 0.147 0.000 0.908 100 L HN -0.102 nan 8.230 nan 0.000 0.437 101 R N -0.730 119.902 120.500 0.220 0.000 2.075 101 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 101 R C 2.162 178.617 176.300 0.258 0.000 1.126 101 R CA 1.233 57.474 56.100 0.234 0.000 0.963 101 R CB -0.299 30.087 30.300 0.143 0.000 0.858 101 R HN 0.434 nan 8.270 nan 0.000 0.435 102 A N 1.150 124.089 122.820 0.199 0.000 1.940 102 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 102 A C 1.990 179.693 177.584 0.198 0.000 1.176 102 A CA 1.662 53.803 52.037 0.174 0.000 0.631 102 A CB -0.289 18.788 19.000 0.129 0.000 0.814 102 A HN 0.325 nan 8.150 nan 0.000 0.446 103 K N -1.831 118.722 120.400 0.254 0.000 2.025 103 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 103 K C 1.942 178.749 176.600 0.344 0.000 1.049 103 K CA 1.622 58.108 56.287 0.332 0.000 0.933 103 K CB -0.407 32.334 32.500 0.402 0.000 0.714 103 K HN 0.595 nan 8.250 nan 0.000 0.438 104 Y N 1.425 121.862 120.300 0.229 0.000 2.128 104 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 104 Y C 1.794 177.613 175.900 -0.134 0.000 1.154 104 Y CA 1.512 59.573 58.100 -0.065 0.000 1.149 104 Y CB -0.127 38.355 38.460 0.035 0.000 0.976 104 Y HN -0.043 nan 8.280 nan 0.000 0.505 105 I N -1.040 119.601 120.570 0.119 0.000 2.127 105 I HA -0.349 3.821 4.170 -0.001 0.000 0.241 105 I C 2.774 178.863 176.117 -0.047 0.000 1.075 105 I CA 1.823 63.149 61.300 0.043 0.000 1.334 105 I CB -0.661 37.473 38.000 0.224 0.000 1.040 105 I HN 0.152 nan 8.210 nan 0.000 0.405 106 S N 0.364 116.078 115.700 0.024 0.000 2.419 106 S HA -0.149 4.321 4.470 -0.001 0.000 0.233 106 S C 1.861 176.432 174.600 -0.049 0.000 1.016 106 S CA 1.080 59.299 58.200 0.031 0.000 0.974 106 S CB -0.292 62.951 63.200 0.071 0.000 0.786 106 S HN 0.289 nan 8.310 nan 0.000 0.492 107 L N 1.785 122.906 121.223 -0.169 0.000 1.973 107 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 107 L C 1.987 178.719 176.870 -0.230 0.000 1.073 107 L CA 1.733 56.421 54.840 -0.253 0.000 0.746 107 L CB -0.726 41.002 42.059 -0.552 0.000 0.891 107 L HN 0.225 nan 8.230 nan 0.000 0.433 108 I N -0.675 119.639 120.570 -0.426 0.000 2.091 108 I HA -0.350 3.820 4.170 -0.001 0.000 0.239 108 I C 2.557 178.448 176.117 -0.378 0.000 1.061 108 I CA 1.953 62.952 61.300 -0.501 0.000 1.317 108 I CB -1.410 36.013 38.000 -0.963 0.000 1.031 108 I HN 0.320 nan 8.210 nan 0.000 0.401 109 Y N -0.050 120.181 120.300 -0.115 0.000 2.448 109 Y HA -0.004 4.545 4.550 -0.001 0.000 0.289 109 Y C 2.653 178.523 175.900 -0.051 0.000 1.114 109 Y CA 0.829 58.878 58.100 -0.084 0.000 1.235 109 Y CB -0.727 37.686 38.460 -0.078 0.000 1.045 109 Y HN 0.087 nan 8.280 nan 0.000 0.554 110 T N -0.316 114.290 114.554 0.086 0.000 3.018 110 T HA 0.083 4.433 4.350 -0.001 0.000 0.246 110 T C 0.104 174.824 174.700 0.034 0.000 1.026 110 T CA 0.477 62.612 62.100 0.059 0.000 1.081 110 T CB -0.199 68.703 68.868 0.056 0.000 0.970 110 T HN 0.571 nan 8.240 nan 0.000 0.475 111 N N -0.277 118.434 118.700 0.017 0.000 3.211 111 N HA 0.101 4.841 4.740 -0.001 0.000 0.183 111 N C 0.045 175.556 175.510 0.003 0.000 1.447 111 N CA -0.375 52.684 53.050 0.016 0.000 0.840 111 N CB -0.374 38.117 38.487 0.008 0.000 1.611 111 N HN 0.008 nan 8.380 nan 0.000 0.610 112 Y N 1.733 121.968 120.300 -0.108 0.000 2.089 112 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 112 Y C 1.837 177.679 175.900 -0.097 0.000 1.139 112 Y CA 1.927 59.939 58.100 -0.147 0.000 1.123 112 Y CB 0.232 38.587 38.460 -0.175 0.000 0.980 112 Y HN 0.390 nan 8.280 nan 0.000 0.493 113 E N 0.192 120.393 120.200 0.001 0.000 2.150 113 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 113 E C 2.192 178.728 176.600 -0.107 0.000 0.985 113 E CA 1.136 57.487 56.400 -0.082 0.000 0.814 113 E CB -0.426 29.304 29.700 0.050 0.000 0.752 113 E HN 0.551 nan 8.360 nan 0.000 0.466 114 A N 0.260 123.042 122.820 -0.063 0.000 1.968 114 A HA 0.055 4.375 4.320 -0.001 0.000 0.217 114 A C 2.257 179.805 177.584 -0.059 0.000 1.169 114 A CA 1.480 53.490 52.037 -0.046 0.000 0.638 114 A CB -0.542 18.447 19.000 -0.018 0.000 0.812 114 A HN 0.336 nan 8.150 nan 0.000 0.446 115 G N -1.111 107.635 108.800 -0.089 0.000 2.833 115 G HA2 0.030 3.990 3.960 -0.001 0.000 0.210 115 G HA3 0.030 3.990 3.960 -0.001 0.000 0.210 115 G C 1.370 176.230 174.900 -0.067 0.000 1.139 115 G CA 0.655 45.721 45.100 -0.055 0.000 0.771 115 G HN 0.488 nan 8.290 nan 0.000 0.535 116 K N 0.646 120.922 120.400 -0.208 0.000 2.059 116 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 116 K C 1.851 178.421 176.600 -0.049 0.000 1.050 116 K CA 2.006 58.148 56.287 -0.242 0.000 0.927 116 K CB -0.092 32.117 32.500 -0.486 0.000 0.714 116 K HN 0.108 nan 8.250 nan 0.000 0.447 117 D N 0.558 120.929 120.400 -0.048 0.000 2.097 117 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 117 D C 1.585 177.900 176.300 0.026 0.000 0.989 117 D CA 1.298 55.295 54.000 -0.005 0.000 0.827 117 D CB -0.255 40.536 40.800 -0.015 0.000 0.966 117 D HN 0.252 nan 8.370 nan 0.000 0.456 118 D N -1.045 119.373 120.400 0.030 0.000 2.144 118 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 118 D C 1.811 178.149 176.300 0.062 0.000 0.978 118 D CA 0.529 54.551 54.000 0.038 0.000 0.833 118 D CB -0.315 40.505 40.800 0.034 0.000 0.961 118 D HN 0.286 nan 8.370 nan 0.000 0.470 119 Y N 1.330 121.621 120.300 -0.015 0.000 2.089 119 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 119 Y C 2.279 178.207 175.900 0.047 0.000 1.139 119 Y CA 1.321 59.430 58.100 0.016 0.000 1.123 119 Y CB -0.308 38.149 38.460 -0.005 0.000 0.980 119 Y HN -0.217 nan 8.280 nan 0.000 0.493 120 V N 0.505 120.546 119.914 0.212 0.000 2.490 120 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 120 V C 2.169 178.299 176.094 0.060 0.000 1.061 120 V CA 2.080 64.475 62.300 0.158 0.000 1.064 120 V CB -0.610 31.303 31.823 0.150 0.000 0.670 120 V HN 0.324 nan 8.190 nan 0.000 0.461 121 K N 0.420 120.840 120.400 0.032 0.000 2.063 121 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 121 K C 2.160 178.752 176.600 -0.013 0.000 1.048 121 K CA 1.638 57.932 56.287 0.011 0.000 0.928 121 K CB -0.374 32.130 32.500 0.008 0.000 0.713 121 K HN 0.489 nan 8.250 nan 0.000 0.442 122 A N 0.888 123.673 122.820 -0.058 0.000 2.167 122 A HA -0.014 4.306 4.320 -0.001 0.000 0.214 122 A C 1.909 179.432 177.584 -0.102 0.000 1.151 122 A CA 0.476 52.460 52.037 -0.088 0.000 0.735 122 A CB -0.366 18.555 19.000 -0.132 0.000 0.802 122 A HN 0.225 nan 8.150 nan 0.000 0.467 123 L N -0.097 121.065 121.223 -0.101 0.000 2.013 123 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 123 L C -0.552 176.337 176.870 0.032 0.000 1.073 123 L CA 1.994 56.796 54.840 -0.064 0.000 0.753 123 L CB -1.034 41.055 42.059 0.049 0.000 0.890 123 L HN 0.253 nan 8.230 nan 0.000 0.432 124 P HA -0.130 nan 4.420 nan 0.000 0.215 124 P C 1.506 178.938 177.300 0.220 0.000 1.153 124 P CA 1.678 64.961 63.100 0.305 0.000 0.853 124 P CB -0.275 31.551 31.700 0.210 0.000 0.788 125 G N -0.066 108.786 108.800 0.086 0.000 2.469 125 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 125 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 125 G C 1.562 176.440 174.900 -0.036 0.000 1.136 125 G CA 0.730 45.843 45.100 0.022 0.000 0.759 125 G HN 0.245 nan 8.290 nan 0.000 0.562 126 Q N -0.226 119.539 119.800 -0.058 0.000 2.172 126 Q HA 0.154 4.494 4.340 -0.001 0.000 0.200 126 Q C 2.680 178.631 176.000 -0.081 0.000 0.964 126 Q CA 0.528 56.284 55.803 -0.078 0.000 0.855 126 Q CB -0.101 28.581 28.738 -0.094 0.000 0.918 126 Q HN 0.512 nan 8.270 nan 0.000 0.444 127 L N 0.296 121.419 121.223 -0.166 0.000 2.341 127 L HA -0.010 4.329 4.340 -0.001 0.000 0.214 127 L C 2.450 179.000 176.870 -0.534 0.000 1.115 127 L CA 0.431 55.068 54.840 -0.340 0.000 0.820 127 L CB -0.228 41.449 42.059 -0.636 0.000 0.944 127 L HN 0.112 nan 8.230 nan 0.000 0.452 128 K N 0.914 121.056 120.400 -0.429 0.000 2.103 128 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 128 K C -0.619 175.850 176.600 -0.218 0.000 1.048 128 K CA 1.450 57.595 56.287 -0.237 0.000 0.930 128 K CB -0.644 31.881 32.500 0.042 0.000 0.716 128 K HN 0.198 nan 8.250 nan 0.000 0.444 129 P HA -0.103 nan 4.420 nan 0.000 0.222 129 P C 0.548 177.572 177.300 -0.459 0.000 1.147 129 P CA 1.079 63.943 63.100 -0.392 0.000 0.790 129 P CB 0.018 31.397 31.700 -0.534 0.000 0.780 130 F N -0.410 119.397 119.950 -0.238 0.000 2.270 130 F HA -0.001 4.526 4.527 0.001 0.000 0.295 130 F C 2.451 178.098 175.800 -0.254 0.000 1.087 130 F CA 0.808 58.657 58.000 -0.252 0.000 1.365 130 F CB -1.025 37.806 39.000 -0.283 0.000 1.056 130 F HN -0.105 nan 8.300 nan 0.000 0.506 131 E N 0.547 120.685 120.200 -0.103 0.000 2.049 131 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 131 E C 2.092 178.662 176.600 -0.051 0.000 1.007 131 E CA 2.437 58.800 56.400 -0.061 0.000 0.809 131 E CB -0.540 29.180 29.700 0.032 0.000 0.749 131 E HN 0.228 nan 8.360 nan 0.000 0.450 132 T N 1.093 115.607 114.554 -0.068 0.000 2.597 132 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 132 T C 1.891 176.543 174.700 -0.080 0.000 1.053 132 T CA 1.675 63.734 62.100 -0.069 0.000 1.165 132 T CB -0.589 68.223 68.868 -0.093 0.000 0.863 132 T HN 0.130 nan 8.240 nan 0.000 0.427 133 L N 0.028 121.185 121.223 -0.110 0.000 2.021 133 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 133 L C 2.512 179.333 176.870 -0.081 0.000 1.074 133 L CA 1.108 55.890 54.840 -0.097 0.000 0.760 133 L CB -0.499 41.499 42.059 -0.102 0.000 0.889 133 L HN 0.215 nan 8.230 nan 0.000 0.433 134 L N -0.352 120.812 121.223 -0.098 0.000 2.083 134 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 134 L C 2.810 179.639 176.870 -0.068 0.000 1.083 134 L CA 2.185 56.959 54.840 -0.110 0.000 0.752 134 L CB -0.783 41.182 42.059 -0.157 0.000 0.899 134 L HN 0.424 nan 8.230 nan 0.000 0.433 135 S N -1.957 113.712 115.700 -0.051 0.000 2.522 135 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 135 S C 1.491 176.072 174.600 -0.032 0.000 0.986 135 S CA 0.458 58.638 58.200 -0.033 0.000 0.929 135 S CB -0.279 62.909 63.200 -0.020 0.000 0.769 135 S HN 0.630 nan 8.310 nan 0.000 0.529 136 Q N 0.788 120.565 119.800 -0.038 0.000 2.188 136 Q HA 0.334 4.674 4.340 -0.001 0.000 0.212 136 Q C -0.613 175.370 176.000 -0.028 0.000 0.846 136 Q CA -0.211 55.572 55.803 -0.033 0.000 0.989 136 Q CB 0.233 28.949 28.738 -0.038 0.000 1.114 136 Q HN 0.492 nan 8.270 nan 0.000 0.488 137 N N 0.441 119.123 118.700 -0.029 0.000 2.607 137 N HA 0.077 4.817 4.740 -0.001 0.000 0.271 137 N C -1.005 174.492 175.510 -0.021 0.000 1.142 137 N CA -0.094 52.944 53.050 -0.020 0.000 0.810 137 N CB 0.467 38.944 38.487 -0.016 0.000 1.306 137 N HN 0.026 nan 8.380 nan 0.000 0.536 138 Q N 1.808 121.598 119.800 -0.016 0.000 2.439 138 Q HA -0.206 4.133 4.340 -0.001 0.000 0.247 138 Q C 0.599 176.583 176.000 -0.026 0.000 0.899 138 Q CA 1.194 56.986 55.803 -0.019 0.000 1.201 138 Q CB -1.679 27.048 28.738 -0.019 0.000 1.608 138 Q HN 1.000 nan 8.270 nan 0.000 0.563 139 G N -1.608 107.176 108.800 -0.026 0.000 2.149 139 G HA2 0.004 3.963 3.960 -0.001 0.000 0.235 139 G HA3 0.004 3.963 3.960 -0.001 0.000 0.235 139 G C 0.618 175.500 174.900 -0.030 0.000 1.018 139 G CA 0.447 45.532 45.100 -0.025 0.000 0.728 139 G HN 1.512 nan 8.290 nan 0.000 0.508 140 G N -0.921 107.855 108.800 -0.040 0.000 2.179 140 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.257 140 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.257 140 G C 1.041 175.913 174.900 -0.048 0.000 1.010 140 G CA 1.351 46.421 45.100 -0.050 0.000 0.736 140 G HN 0.817 nan 8.290 nan 0.000 0.513 141 K N -0.547 119.814 120.400 -0.066 0.000 2.352 141 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 141 K C 2.113 178.608 176.600 -0.175 0.000 1.038 141 K CA 1.544 57.778 56.287 -0.087 0.000 1.023 141 K CB 0.327 32.786 32.500 -0.068 0.000 0.840 141 K HN 0.666 nan 8.250 nan 0.000 0.519 142 T N -1.737 112.682 114.554 -0.225 0.000 2.638 142 T HA 0.322 4.671 4.350 -0.001 0.000 0.169 142 T C 0.417 174.682 174.700 -0.725 0.000 0.790 142 T CA -0.341 61.436 62.100 -0.538 0.000 1.151 142 T CB -0.108 68.571 68.868 -0.314 0.000 2.581 142 T HN -0.136 nan 8.240 nan 0.000 0.391 143 F N -0.569 119.413 119.950 0.054 0.000 2.639 143 F HA 0.658 5.184 4.527 -0.001 0.000 0.339 143 F C 1.190 176.991 175.800 0.002 0.000 1.071 143 F CA -1.513 56.541 58.000 0.089 0.000 0.994 143 F CB 0.806 39.814 39.000 0.013 0.000 1.341 143 F HN 0.151 nan 8.300 nan 0.000 0.498 144 I N 0.652 121.312 120.570 0.150 0.000 2.454 144 I HA -0.041 4.129 4.170 -0.001 0.000 0.254 144 I C 0.014 176.126 176.117 -0.009 0.000 1.156 144 I CA 1.369 62.644 61.300 -0.041 0.000 1.433 144 I CB -0.045 37.887 38.000 -0.113 0.000 1.082 144 I HN 0.132 nan 8.210 nan 0.000 0.432 145 V N 0.755 120.686 119.914 0.028 0.000 2.569 145 V HA 0.706 4.826 4.120 -0.001 0.000 0.301 145 V C 0.322 176.443 176.094 0.045 0.000 1.044 145 V CA -0.313 61.990 62.300 0.005 0.000 0.874 145 V CB 0.583 32.376 31.823 -0.049 0.000 1.002 145 V HN 0.566 nan 8.190 nan 0.000 0.424 146 G N 4.727 113.556 108.800 0.049 0.000 2.645 146 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.246 146 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.246 146 G C 0.007 174.995 174.900 0.147 0.000 1.322 146 G CA 0.374 45.514 45.100 0.068 0.000 0.898 146 G HN 1.150 nan 8.290 nan 0.000 0.573 147 D N -0.003 120.492 120.400 0.158 0.000 2.593 147 D HA 0.229 4.869 4.640 -0.001 0.000 0.241 147 D C 0.703 177.201 176.300 0.330 0.000 1.257 147 D CA 0.698 54.861 54.000 0.271 0.000 0.828 147 D CB -0.102 40.785 40.800 0.144 0.000 1.049 147 D HN 1.040 nan 8.370 nan 0.000 0.490 148 Q N -0.618 119.250 119.800 0.115 0.000 2.421 148 Q HA 0.450 4.789 4.340 -0.001 0.000 0.280 148 Q C -0.968 174.611 176.000 -0.702 0.000 1.085 148 Q CA -1.091 54.560 55.803 -0.253 0.000 0.807 148 Q CB 1.995 30.658 28.738 -0.124 0.000 1.405 148 Q HN 0.099 nan 8.270 nan 0.000 0.419 149 I N 2.166 122.088 120.570 -1.079 0.000 2.696 149 I HA 0.211 4.381 4.170 -0.001 0.000 0.284 149 I C -0.340 175.521 176.117 -0.427 0.000 1.129 149 I CA 0.247 60.943 61.300 -1.006 0.000 1.410 149 I CB 1.001 38.469 38.000 -0.887 0.000 1.399 149 I HN 0.945 nan 8.210 nan 0.000 0.579 150 S N 4.739 120.235 115.700 -0.340 0.000 2.667 150 S HA 0.347 4.817 4.470 -0.001 0.000 0.292 150 S C 0.565 175.087 174.600 -0.131 0.000 1.126 150 S CA -0.730 57.321 58.200 -0.250 0.000 0.881 150 S CB 1.161 64.128 63.200 -0.388 0.000 1.132 150 S HN 0.646 nan 8.310 nan 0.000 0.492 151 F N 0.204 120.110 119.950 -0.074 0.000 2.202 151 F HA 0.145 4.671 4.527 -0.001 0.000 0.301 151 F C 2.289 178.086 175.800 -0.006 0.000 1.082 151 F CA 0.878 58.876 58.000 -0.005 0.000 1.313 151 F CB -1.095 37.795 39.000 -0.183 0.000 1.024 151 F HN 0.642 nan 8.300 nan 0.000 0.495 152 A N 0.824 123.318 122.820 -0.544 0.000 1.972 152 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 152 A C 2.040 179.538 177.584 -0.143 0.000 1.169 152 A CA 1.862 53.710 52.037 -0.314 0.000 0.635 152 A CB -1.048 17.679 19.000 -0.455 0.000 0.810 152 A HN 0.510 nan 8.150 nan 0.000 0.446 153 D N -1.048 119.243 120.400 -0.181 0.000 2.116 153 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 153 D C 1.734 177.910 176.300 -0.208 0.000 0.998 153 D CA 1.786 55.694 54.000 -0.154 0.000 0.836 153 D CB -0.296 40.309 40.800 -0.325 0.000 0.951 153 D HN 0.632 nan 8.370 nan 0.000 0.449 154 Y N 1.016 121.290 120.300 -0.042 0.000 2.133 154 Y HA -0.150 4.400 4.550 -0.001 0.000 0.287 154 Y C 2.319 178.193 175.900 -0.043 0.000 1.134 154 Y CA 0.925 58.990 58.100 -0.058 0.000 1.133 154 Y CB -0.759 37.645 38.460 -0.094 0.000 0.987 154 Y HN -0.061 nan 8.280 nan 0.000 0.502 155 N N 0.604 119.378 118.700 0.125 0.000 2.149 155 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 155 N C 1.737 177.237 175.510 -0.017 0.000 1.019 155 N CA 1.125 54.206 53.050 0.052 0.000 0.857 155 N CB -0.401 38.127 38.487 0.069 0.000 0.997 155 N HN 0.348 nan 8.380 nan 0.000 0.426 156 L N -0.029 121.159 121.223 -0.059 0.000 2.072 156 L HA 0.087 4.427 4.340 -0.001 0.000 0.205 156 L C 2.078 178.909 176.870 -0.065 0.000 1.079 156 L CA 1.077 55.823 54.840 -0.156 0.000 0.752 156 L CB -0.943 40.983 42.059 -0.223 0.000 0.906 156 L HN 0.194 nan 8.230 nan 0.000 0.436 157 L N 0.172 121.404 121.223 0.015 0.000 1.990 157 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 157 L C 2.177 179.059 176.870 0.020 0.000 1.072 157 L CA 2.499 57.347 54.840 0.014 0.000 0.755 157 L CB -0.979 41.047 42.059 -0.055 0.000 0.889 157 L HN 0.546 nan 8.230 nan 0.000 0.432 158 D N -1.338 119.082 120.400 0.033 0.000 2.178 158 D HA -0.236 4.403 4.640 -0.001 0.000 0.201 158 D C 2.137 178.440 176.300 0.006 0.000 0.980 158 D CA 1.205 55.234 54.000 0.048 0.000 0.842 158 D CB -0.117 40.723 40.800 0.067 0.000 0.948 158 D HN 0.330 nan 8.370 nan 0.000 0.472 159 L N -0.037 121.171 121.223 -0.025 0.000 2.017 159 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 159 L C 2.019 178.933 176.870 0.074 0.000 1.073 159 L CA 1.573 56.402 54.840 -0.018 0.000 0.745 159 L CB -0.395 41.587 42.059 -0.129 0.000 0.894 159 L HN 0.181 nan 8.230 nan 0.000 0.432 160 L N -1.652 119.574 121.223 0.004 0.000 2.072 160 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 160 L C 2.424 179.350 176.870 0.094 0.000 1.079 160 L CA 0.883 55.748 54.840 0.041 0.000 0.752 160 L CB -0.623 41.445 42.059 0.016 0.000 0.906 160 L HN 0.235 nan 8.230 nan 0.000 0.436 161 L N 0.388 121.653 121.223 0.070 0.000 1.990 161 L HA -0.255 4.085 4.340 -0.001 0.000 0.213 161 L C 2.614 179.519 176.870 0.059 0.000 1.072 161 L CA 1.912 56.798 54.840 0.077 0.000 0.755 161 L CB -0.757 41.361 42.059 0.098 0.000 0.889 161 L HN 0.323 nan 8.230 nan 0.000 0.432 162 I N -2.857 117.712 120.570 -0.002 0.000 2.286 162 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 162 I C 2.279 178.327 176.117 -0.114 0.000 1.115 162 I CA 1.660 62.895 61.300 -0.109 0.000 1.392 162 I CB -0.760 37.035 38.000 -0.342 0.000 1.065 162 I HN 0.205 nan 8.210 nan 0.000 0.418 163 H N 1.035 120.079 119.070 -0.043 0.000 2.457 163 H HA -0.021 4.535 4.556 -0.001 0.000 0.294 163 H C 2.093 177.482 175.328 0.102 0.000 1.064 163 H CA 1.387 57.478 56.048 0.071 0.000 1.330 163 H CB -0.004 29.797 29.762 0.066 0.000 1.395 163 H HN 0.365 nan 8.280 nan 0.000 0.541 164 E N 0.147 120.448 120.200 0.167 0.000 2.268 164 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 164 E C 2.034 178.697 176.600 0.106 0.000 0.995 164 E CA 0.370 56.848 56.400 0.131 0.000 0.836 164 E CB 0.207 29.971 29.700 0.107 0.000 0.763 164 E HN 0.315 nan 8.360 nan 0.000 0.491 165 V N 0.676 120.645 119.914 0.092 0.000 2.500 165 V HA -0.159 3.961 4.120 -0.001 0.000 0.243 165 V C 2.323 178.475 176.094 0.096 0.000 1.039 165 V CA 0.771 63.118 62.300 0.078 0.000 1.053 165 V CB -0.313 31.545 31.823 0.058 0.000 0.695 165 V HN 0.168 nan 8.190 nan 0.000 0.463 166 L N 0.957 122.252 121.223 0.120 0.000 2.017 166 L HA 0.068 4.408 4.340 -0.001 0.000 0.208 166 L C 1.387 178.343 176.870 0.144 0.000 1.073 166 L CA 2.311 57.241 54.840 0.149 0.000 0.745 166 L CB -0.410 41.758 42.059 0.182 0.000 0.894 166 L HN 0.253 nan 8.230 nan 0.000 0.432 167 A N -0.241 122.675 122.820 0.161 0.000 3.105 167 A HA 0.529 4.849 4.320 -0.001 0.000 0.336 167 A C -2.466 175.192 177.584 0.124 0.000 1.042 167 A CA -1.278 50.847 52.037 0.148 0.000 0.851 167 A CB -0.519 18.597 19.000 0.192 0.000 1.068 167 A HN 0.125 nan 8.150 nan 0.000 0.477 168 P HA 0.090 nan 4.420 nan 0.000 0.253 168 P C 1.048 178.393 177.300 0.075 0.000 1.159 168 P CA 2.377 65.525 63.100 0.080 0.000 0.779 168 P CB 0.116 31.854 31.700 0.062 0.000 0.745 169 G N 2.937 111.784 108.800 0.079 0.000 2.131 169 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.201 169 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.201 169 G C 0.786 175.733 174.900 0.077 0.000 1.000 169 G CA 0.247 45.387 45.100 0.066 0.000 0.680 169 G HN 0.562 nan 8.290 nan 0.000 0.514 170 S N -1.221 114.550 115.700 0.118 0.000 2.603 170 S HA 0.337 4.807 4.470 -0.001 0.000 0.220 170 S C 1.611 176.345 174.600 0.223 0.000 0.967 170 S CA 0.997 59.291 58.200 0.158 0.000 0.920 170 S CB 0.200 63.518 63.200 0.197 0.000 0.773 170 S HN 0.302 nan 8.310 nan 0.000 0.529 171 L N 1.346 122.680 121.223 0.184 0.000 2.664 171 L HA 0.347 4.686 4.340 -0.001 0.000 0.233 171 L C 1.356 178.299 176.870 0.123 0.000 1.113 171 L CA 0.382 55.366 54.840 0.240 0.000 0.896 171 L CB -0.170 42.001 42.059 0.186 0.000 1.163 171 L HN 0.052 nan 8.230 nan 0.000 0.497 172 D N 0.864 121.288 120.400 0.040 0.000 2.126 172 D HA -0.232 4.408 4.640 -0.001 0.000 0.190 172 D C 2.066 178.304 176.300 -0.103 0.000 1.001 172 D CA 1.847 55.835 54.000 -0.020 0.000 0.841 172 D CB 0.092 40.873 40.800 -0.030 0.000 0.949 172 D HN 0.313 nan 8.370 nan 0.000 0.446 173 A N -0.267 122.392 122.820 -0.268 0.000 2.168 173 A HA -0.051 4.269 4.320 -0.001 0.000 0.215 173 A C 0.356 177.547 177.584 -0.654 0.000 1.152 173 A CA 0.400 52.129 52.037 -0.514 0.000 0.716 173 A CB -0.360 18.197 19.000 -0.738 0.000 0.794 173 A HN 0.103 nan 8.150 nan 0.000 0.465 174 F N -0.835 119.121 119.950 0.010 0.000 2.363 174 F HA 0.370 4.896 4.527 -0.002 0.000 0.366 174 F C -2.014 173.793 175.800 0.011 0.000 1.083 174 F CA -2.585 55.420 58.000 0.008 0.000 1.176 174 F CB 1.169 40.175 39.000 0.011 0.000 1.432 174 F HN -0.024 nan 8.300 nan 0.000 0.482 175 P HA -0.173 nan 4.420 nan 0.000 0.215 175 P C 1.977 179.328 177.300 0.084 0.000 1.157 175 P CA 0.994 64.140 63.100 0.077 0.000 0.863 175 P CB 0.435 32.158 31.700 0.039 0.000 0.787 176 L N -1.262 120.010 121.223 0.082 0.000 2.042 176 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 176 L C 2.414 179.328 176.870 0.073 0.000 1.076 176 L CA 1.724 56.597 54.840 0.055 0.000 0.749 176 L CB -1.660 40.412 42.059 0.022 0.000 0.893 176 L HN -0.041 nan 8.230 nan 0.000 0.432 177 L N -2.133 119.143 121.223 0.088 0.000 2.156 177 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 177 L C 2.600 179.566 176.870 0.160 0.000 1.095 177 L CA 0.939 55.837 54.840 0.096 0.000 0.770 177 L CB -0.373 41.711 42.059 0.042 0.000 0.914 177 L HN 0.228 nan 8.230 nan 0.000 0.439 178 S N -0.332 115.452 115.700 0.139 0.000 2.368 178 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 178 S C 2.096 176.750 174.600 0.090 0.000 1.029 178 S CA 1.191 59.458 58.200 0.111 0.000 0.988 178 S CB -0.010 63.246 63.200 0.093 0.000 0.838 178 S HN 0.451 nan 8.310 nan 0.000 0.462 179 A N -0.335 122.537 122.820 0.086 0.000 2.015 179 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 179 A C 1.923 179.549 177.584 0.070 0.000 1.163 179 A CA 1.385 53.458 52.037 0.060 0.000 0.646 179 A CB -0.826 18.201 19.000 0.045 0.000 0.806 179 A HN 0.785 nan 8.150 nan 0.000 0.448 180 Y N -0.171 120.111 120.300 -0.030 0.000 2.286 180 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 180 Y C 2.146 178.020 175.900 -0.043 0.000 1.124 180 Y CA 1.625 59.693 58.100 -0.053 0.000 1.178 180 Y CB -0.129 38.297 38.460 -0.057 0.000 1.010 180 Y HN 0.036 nan 8.280 nan 0.000 0.536 181 V N 0.442 120.359 119.914 0.005 0.000 2.307 181 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 181 V C 2.638 178.685 176.094 -0.079 0.000 1.045 181 V CA 2.023 64.277 62.300 -0.076 0.000 1.024 181 V CB -1.470 30.373 31.823 0.034 0.000 0.651 181 V HN 0.647 nan 8.190 nan 0.000 0.449 182 G N -0.389 108.396 108.800 -0.024 0.000 2.469 182 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.220 182 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.220 182 G C 1.744 176.615 174.900 -0.050 0.000 1.136 182 G CA 1.164 46.251 45.100 -0.021 0.000 0.759 182 G HN 0.454 nan 8.290 nan 0.000 0.562 183 R N -0.617 119.833 120.500 -0.084 0.000 2.066 183 R HA 0.153 4.493 4.340 -0.001 0.000 0.224 183 R C 2.397 178.618 176.300 -0.132 0.000 1.122 183 R CA 0.545 56.584 56.100 -0.101 0.000 0.974 183 R CB -0.337 29.894 30.300 -0.114 0.000 0.871 183 R HN 0.296 nan 8.270 nan 0.000 0.435 184 L N 1.027 122.112 121.223 -0.230 0.000 2.141 184 L HA -0.013 4.326 4.340 -0.001 0.000 0.209 184 L C 2.345 179.140 176.870 -0.125 0.000 1.094 184 L CA 1.399 56.102 54.840 -0.228 0.000 0.763 184 L CB -0.362 41.432 42.059 -0.442 0.000 0.908 184 L HN 0.112 nan 8.230 nan 0.000 0.437 185 S N -0.723 114.915 115.700 -0.103 0.000 2.382 185 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 185 S C 2.061 176.648 174.600 -0.023 0.000 1.027 185 S CA 1.042 59.214 58.200 -0.046 0.000 0.991 185 S CB -0.302 62.879 63.200 -0.031 0.000 0.823 185 S HN 0.514 nan 8.310 nan 0.000 0.469 186 A N 1.240 124.042 122.820 -0.029 0.000 2.172 186 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 186 A C 0.977 178.561 177.584 -0.000 0.000 1.154 186 A CA 0.302 52.331 52.037 -0.012 0.000 0.701 186 A CB -0.243 18.747 19.000 -0.017 0.000 0.789 186 A HN 0.387 nan 8.150 nan 0.000 0.465 187 R N 0.331 120.832 120.500 0.001 0.000 2.458 187 R HA 0.116 4.456 4.340 -0.001 0.000 0.303 187 R C -1.788 174.532 176.300 0.033 0.000 1.013 187 R CA -1.145 54.968 56.100 0.022 0.000 1.026 187 R CB 0.108 30.427 30.300 0.033 0.000 0.948 187 R HN 0.185 nan 8.270 nan 0.000 0.417 188 P HA -0.251 nan 4.420 nan 0.000 0.213 188 P C 0.475 177.804 177.300 0.049 0.000 1.170 188 P CA 1.476 64.597 63.100 0.036 0.000 0.902 188 P CB 0.169 31.889 31.700 0.034 0.000 0.789 189 K N -0.702 119.732 120.400 0.057 0.000 2.103 189 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 189 K C 2.078 178.740 176.600 0.105 0.000 1.048 189 K CA 0.991 57.323 56.287 0.075 0.000 0.930 189 K CB -0.942 31.598 32.500 0.067 0.000 0.716 189 K HN 0.157 nan 8.250 nan 0.000 0.444 190 L N 1.647 122.922 121.223 0.087 0.000 2.156 190 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 190 L C 2.369 179.295 176.870 0.094 0.000 1.095 190 L CA 1.420 56.322 54.840 0.102 0.000 0.770 190 L CB -0.348 41.755 42.059 0.073 0.000 0.914 190 L HN 0.160 nan 8.230 nan 0.000 0.439 191 K N -0.057 120.377 120.400 0.057 0.000 2.009 191 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 191 K C 2.085 178.708 176.600 0.039 0.000 1.049 191 K CA 1.707 58.014 56.287 0.034 0.000 0.929 191 K CB -0.095 32.421 32.500 0.026 0.000 0.714 191 K HN 0.324 nan 8.250 nan 0.000 0.440 192 A N 0.516 123.373 122.820 0.063 0.000 1.908 192 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 192 A C 2.066 179.694 177.584 0.073 0.000 1.181 192 A CA 1.667 53.742 52.037 0.062 0.000 0.627 192 A CB -0.884 18.160 19.000 0.073 0.000 0.818 192 A HN 0.553 nan 8.150 nan 0.000 0.445 193 F N 0.510 120.448 119.950 -0.020 0.000 2.113 193 F HA -0.085 4.442 4.527 -0.001 0.000 0.297 193 F C 1.848 177.579 175.800 -0.114 0.000 1.103 193 F CA 1.630 59.618 58.000 -0.021 0.000 1.248 193 F CB -0.271 38.737 39.000 0.013 0.000 0.999 193 F HN 0.122 nan 8.300 nan 0.000 0.475 194 L N -0.027 121.055 121.223 -0.234 0.000 2.265 194 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 194 L C 2.500 179.241 176.870 -0.216 0.000 1.117 194 L CA 1.012 55.509 54.840 -0.571 0.000 0.782 194 L CB -0.983 40.877 42.059 -0.331 0.000 0.914 194 L HN 0.315 nan 8.230 nan 0.000 0.441 195 A N -0.564 122.196 122.820 -0.100 0.000 2.132 195 A HA 0.030 4.349 4.320 -0.001 0.000 0.213 195 A C 1.364 178.932 177.584 -0.027 0.000 1.154 195 A CA 0.358 52.386 52.037 -0.015 0.000 0.753 195 A CB -0.206 18.792 19.000 -0.003 0.000 0.826 195 A HN 0.413 nan 8.150 nan 0.000 0.469 196 S N 0.575 116.213 115.700 -0.103 0.000 2.560 196 S HA 0.184 4.654 4.470 -0.001 0.000 0.284 196 S C -1.247 173.320 174.600 -0.055 0.000 1.327 196 S CA -0.400 57.742 58.200 -0.097 0.000 1.055 196 S CB 0.646 63.752 63.200 -0.156 0.000 0.868 196 S HN 0.257 nan 8.310 nan 0.000 0.506 197 P HA -0.084 nan 4.420 nan 0.000 0.226 197 P C 1.177 178.464 177.300 -0.022 0.000 1.153 197 P CA 0.889 63.976 63.100 -0.021 0.000 0.777 197 P CB 0.075 31.764 31.700 -0.018 0.000 0.794 198 E N -1.045 119.133 120.200 -0.036 0.000 2.114 198 E HA -0.238 4.112 4.350 -0.001 0.000 0.199 198 E C 1.853 178.470 176.600 0.028 0.000 1.008 198 E CA 1.238 57.632 56.400 -0.009 0.000 0.810 198 E CB -0.334 29.343 29.700 -0.037 0.000 0.739 198 E HN 0.256 nan 8.360 nan 0.000 0.456 199 Y N -0.468 119.705 120.300 -0.213 0.000 2.259 199 Y HA -0.039 4.511 4.550 -0.001 0.000 0.285 199 Y C 2.066 177.910 175.900 -0.092 0.000 1.130 199 Y CA 0.917 58.900 58.100 -0.196 0.000 1.144 199 Y CB -0.403 37.775 38.460 -0.469 0.000 1.093 199 Y HN -0.176 nan 8.280 nan 0.000 0.507 200 V N 1.772 121.683 119.914 -0.006 0.000 2.439 200 V HA -0.367 3.753 4.120 -0.001 0.000 0.253 200 V C 1.551 177.586 176.094 -0.098 0.000 1.074 200 V CA 2.294 64.553 62.300 -0.068 0.000 1.076 200 V CB -0.893 30.948 31.823 0.030 0.000 0.664 200 V HN 0.463 nan 8.190 nan 0.000 0.461 201 N N -0.539 118.123 118.700 -0.064 0.000 2.515 201 N HA 0.048 4.787 4.740 -0.001 0.000 0.185 201 N C -0.002 175.474 175.510 -0.056 0.000 1.109 201 N CA 0.397 53.419 53.050 -0.047 0.000 0.903 201 N CB -0.127 38.347 38.487 -0.022 0.000 0.969 201 N HN 0.292 nan 8.380 nan 0.000 0.450 202 L N 1.602 122.767 121.223 -0.097 0.000 2.317 202 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 202 L C -2.067 174.734 176.870 -0.115 0.000 1.024 202 L CA -2.387 52.406 54.840 -0.077 0.000 0.810 202 L CB 1.422 43.459 42.059 -0.038 0.000 1.240 202 L HN -0.057 nan 8.230 nan 0.000 0.427 203 P HA 0.259 nan 4.420 nan 0.000 0.278 203 P C 1.102 178.377 177.300 -0.042 0.000 1.238 203 P CA -0.343 62.719 63.100 -0.063 0.000 0.794 203 P CB 1.217 32.891 31.700 -0.043 0.000 0.955 204 I N 0.216 120.761 120.570 -0.043 0.000 2.118 204 I HA -0.213 3.957 4.170 -0.001 0.000 0.241 204 I C 1.250 177.407 176.117 0.067 0.000 1.070 204 I CA 1.663 62.968 61.300 0.007 0.000 1.327 204 I CB -0.493 37.518 38.000 0.019 0.000 1.034 204 I HN 0.403 nan 8.210 nan 0.000 0.405 205 N N 0.024 118.744 118.700 0.033 0.000 2.531 205 N HA 0.298 5.038 4.740 -0.001 0.000 0.290 205 N C 0.424 175.989 175.510 0.092 0.000 1.257 205 N CA -0.105 52.990 53.050 0.076 0.000 0.863 205 N CB 1.368 39.785 38.487 -0.118 0.000 1.320 205 N HN 0.062 nan 8.380 nan 0.000 0.538 206 G N -0.360 108.578 108.800 0.231 0.000 3.448 206 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.261 206 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.261 206 G C 0.471 175.406 174.900 0.058 0.000 1.173 206 G CA -0.185 44.946 45.100 0.050 0.000 0.835 206 G HN 0.643 nan 8.290 nan 0.000 0.534 207 N N -1.308 117.458 118.700 0.111 0.000 2.167 207 N HA 0.171 4.910 4.740 -0.001 0.000 0.234 207 N C 1.257 176.729 175.510 -0.064 0.000 1.312 207 N CA 0.535 53.612 53.050 0.046 0.000 0.861 207 N CB 0.222 38.812 38.487 0.171 0.000 1.217 207 N HN 0.375 nan 8.380 nan 0.000 0.504 208 G N 0.619 109.366 108.800 -0.089 0.000 2.241 208 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 208 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 208 G C -0.149 174.623 174.900 -0.212 0.000 0.998 208 G CA 0.339 45.364 45.100 -0.125 0.000 0.621 208 G HN 0.460 nan 8.290 nan 0.000 0.519 209 K N 1.481 121.694 120.400 -0.312 0.000 2.205 209 K HA 0.628 4.947 4.320 -0.001 0.000 0.279 209 K C 0.567 176.907 176.600 -0.434 0.000 1.027 209 K CA 0.081 56.034 56.287 -0.556 0.000 0.932 209 K CB 0.878 32.887 32.500 -0.818 0.000 1.032 209 K HN 0.720 nan 8.250 nan 0.000 0.466 210 Q N 0.000 119.566 119.800 -0.390 0.000 2.315 210 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 210 Q CA 0.000 55.714 55.803 -0.149 0.000 1.022 210 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 210 Q HN 0.000 nan 8.270 nan 0.000 0.481