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 1tji_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 L N 1.124 122.328 121.223 -0.031 0.000 2.500 2 L HA 0.275 4.615 4.340 0.000 0.000 0.272 2 L C 0.144 177.032 176.870 0.030 0.000 1.149 2 L CA 0.271 55.104 54.840 -0.012 0.000 0.897 2 L CB 0.229 42.319 42.059 0.053 0.000 1.178 2 L HN 0.634 nan 8.230 nan 0.000 0.473 3 Q N 5.983 125.801 119.800 0.029 0.000 2.256 3 Q HA 0.444 4.784 4.340 0.000 0.000 0.254 3 Q C -1.127 174.907 176.000 0.056 0.000 0.916 3 Q CA -0.420 55.409 55.803 0.044 0.000 0.932 3 Q CB 1.958 30.720 28.738 0.040 0.000 1.207 3 Q HN 0.642 nan 8.270 nan 0.000 0.426 4 L N 2.282 123.542 121.223 0.061 0.000 2.305 4 L HA 0.417 4.757 4.340 0.000 0.000 0.284 4 L C -0.443 176.477 176.870 0.084 0.000 1.013 4 L CA -0.528 54.350 54.840 0.062 0.000 0.819 4 L CB 1.847 43.923 42.059 0.028 0.000 1.227 4 L HN 0.557 nan 8.230 nan 0.000 0.417 5 T N 2.706 117.316 114.554 0.094 0.000 2.770 5 T HA 0.280 4.630 4.350 0.000 0.000 0.297 5 T C -0.288 174.488 174.700 0.127 0.000 0.997 5 T CA -0.358 61.803 62.100 0.101 0.000 0.949 5 T CB 1.274 70.194 68.868 0.086 0.000 0.941 5 T HN 0.467 nan 8.240 nan 0.000 0.457 6 Q N 2.397 122.280 119.800 0.138 0.000 2.241 6 Q HA 0.592 4.932 4.340 0.000 0.000 0.254 6 Q C -0.545 175.540 176.000 0.142 0.000 0.917 6 Q CA -0.538 55.371 55.803 0.177 0.000 0.919 6 Q CB 0.926 29.782 28.738 0.197 0.000 1.237 6 Q HN 0.825 nan 8.270 nan 0.000 0.434 7 S N 3.055 118.841 115.700 0.144 0.000 2.536 7 S HA 0.682 5.152 4.470 0.000 0.000 0.271 7 S C -2.842 171.807 174.600 0.081 0.000 1.134 7 S CA -1.285 56.973 58.200 0.097 0.000 0.897 7 S CB 2.065 65.313 63.200 0.079 0.000 1.094 7 S HN 0.427 nan 8.310 nan 0.000 0.473 8 P HA 0.386 nan 4.420 nan 0.000 0.277 8 P C 0.314 177.648 177.300 0.057 0.000 1.271 8 P CA -0.551 62.579 63.100 0.049 0.000 0.795 8 P CB 0.831 32.550 31.700 0.033 0.000 1.101 9 S N -1.219 114.509 115.700 0.048 0.000 2.414 9 S HA 0.023 4.493 4.470 0.000 0.000 0.227 9 S C 1.111 175.736 174.600 0.041 0.000 1.022 9 S CA 0.694 58.922 58.200 0.046 0.000 0.958 9 S CB -0.168 63.054 63.200 0.038 0.000 0.797 9 S HN 0.610 nan 8.310 nan 0.000 0.493 10 S N 0.039 115.760 115.700 0.035 0.000 2.549 10 S HA 0.732 5.202 4.470 0.000 0.000 0.280 10 S C -1.810 172.819 174.600 0.049 0.000 1.109 10 S CA -0.717 57.507 58.200 0.040 0.000 0.905 10 S CB 1.508 64.713 63.200 0.008 0.000 1.081 10 S HN 0.190 nan 8.310 nan 0.000 0.477 11 L N 2.886 124.156 121.223 0.079 0.000 2.482 11 L HA 0.739 5.079 4.340 0.000 0.000 0.263 11 L C -1.051 175.906 176.870 0.145 0.000 0.957 11 L CA 0.034 54.927 54.840 0.087 0.000 0.836 11 L CB 2.145 44.241 42.059 0.061 0.000 1.324 11 L HN 0.578 nan 8.230 nan 0.000 0.406 12 S N 2.915 118.707 115.700 0.154 0.000 2.475 12 S HA 0.997 5.467 4.470 0.000 0.000 0.298 12 S C -0.459 174.257 174.600 0.193 0.000 1.119 12 S CA 0.019 58.355 58.200 0.227 0.000 1.085 12 S CB 1.465 64.830 63.200 0.276 0.000 1.028 12 S HN 1.021 nan 8.310 nan 0.000 0.489 13 A N 2.274 125.244 122.820 0.250 0.000 2.588 13 A HA 0.868 5.188 4.320 0.000 0.000 0.290 13 A C -0.947 176.815 177.584 0.297 0.000 1.136 13 A CA -0.765 51.405 52.037 0.222 0.000 0.681 13 A CB 1.256 20.358 19.000 0.170 0.000 1.282 13 A HN 0.626 nan 8.150 nan 0.000 0.421 14 S N -0.695 115.135 115.700 0.217 0.000 2.600 14 S HA 0.592 5.062 4.470 0.000 0.000 0.300 14 S C -0.329 174.411 174.600 0.234 0.000 1.087 14 S CA -0.618 57.716 58.200 0.222 0.000 0.965 14 S CB 1.675 64.931 63.200 0.094 0.000 1.089 14 S HN 0.893 nan 8.310 nan 0.000 0.496 15 V N 2.206 122.289 119.914 0.281 0.000 2.644 15 V HA 0.325 4.445 4.120 0.000 0.000 0.305 15 V C 1.489 177.617 176.094 0.057 0.000 1.053 15 V CA 1.892 64.294 62.300 0.170 0.000 1.186 15 V CB -0.111 31.812 31.823 0.165 0.000 0.895 15 V HN 1.352 nan 8.190 nan 0.000 0.490 16 G N 3.630 112.427 108.800 -0.005 0.000 2.213 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 16 G C 0.015 174.890 174.900 -0.042 0.000 0.991 16 G CA 0.067 45.151 45.100 -0.027 0.000 0.629 16 G HN 0.660 nan 8.290 nan 0.000 0.517 17 D N 0.026 120.405 120.400 -0.035 0.000 2.371 17 D HA 0.471 5.111 4.640 0.000 0.000 0.242 17 D C 0.656 176.901 176.300 -0.092 0.000 1.218 17 D CA -0.050 53.924 54.000 -0.044 0.000 0.945 17 D CB 0.518 41.309 40.800 -0.013 0.000 1.137 17 D HN 0.240 nan 8.370 nan 0.000 0.464 18 R N 1.656 122.104 120.500 -0.088 0.000 2.360 18 R HA 0.400 4.740 4.340 0.000 0.000 0.318 18 R C -0.791 175.439 176.300 -0.117 0.000 0.950 18 R CA -0.482 55.547 56.100 -0.118 0.000 0.837 18 R CB 0.083 30.325 30.300 -0.096 0.000 1.165 18 R HN 0.578 nan 8.270 nan 0.000 0.458 19 I N -0.043 120.430 120.570 -0.161 0.000 2.740 19 I HA 0.615 4.785 4.170 0.000 0.000 0.303 19 I C -0.908 175.093 176.117 -0.193 0.000 1.044 19 I CA -0.667 60.539 61.300 -0.157 0.000 1.064 19 I CB 2.734 40.633 38.000 -0.167 0.000 1.249 19 I HN 0.275 nan 8.210 nan 0.000 0.433 20 T N 5.797 120.253 114.554 -0.163 0.000 2.879 20 T HA 0.610 4.960 4.350 0.000 0.000 0.290 20 T C -0.465 174.137 174.700 -0.164 0.000 0.993 20 T CA -0.280 61.713 62.100 -0.178 0.000 0.975 20 T CB 1.443 70.239 68.868 -0.120 0.000 0.981 20 T HN 0.430 nan 8.240 nan 0.000 0.439 21 I N 2.487 122.916 120.570 -0.236 0.000 2.474 21 I HA 0.447 4.617 4.170 0.000 0.000 0.294 21 I C 0.252 176.337 176.117 -0.055 0.000 1.005 21 I CA -0.644 60.561 61.300 -0.158 0.000 1.113 21 I CB 2.164 40.020 38.000 -0.240 0.000 1.289 21 I HN 0.512 nan 8.210 nan 0.000 0.436 22 T N 3.832 118.457 114.554 0.118 0.000 2.945 22 T HA 0.418 4.768 4.350 0.000 0.000 0.286 22 T C -1.041 173.898 174.700 0.398 0.000 1.025 22 T CA -0.493 61.754 62.100 0.244 0.000 1.039 22 T CB 1.792 70.747 68.868 0.144 0.000 1.068 22 T HN 0.651 nan 8.240 nan 0.000 0.497 23 c N 2.708 121.572 118.600 0.441 0.000 2.516 23 c HA 0.629 5.199 4.570 0.000 0.000 0.338 23 c C -0.917 173.356 174.090 0.306 0.000 1.132 23 c CA -0.700 55.829 56.329 0.333 0.000 1.310 23 c CB 0.103 42.734 42.510 0.202 0.000 1.898 23 c HN 0.931 nan 8.230 nan 0.000 0.452 24 R N 3.829 124.453 120.500 0.207 0.000 2.445 24 R HA 0.731 5.071 4.340 0.000 0.000 0.308 24 R C -0.336 176.059 176.300 0.157 0.000 0.961 24 R CA -0.239 55.970 56.100 0.181 0.000 0.862 24 R CB 1.906 32.276 30.300 0.117 0.000 1.144 24 R HN 0.828 nan 8.270 nan 0.000 0.447 25 A N 1.125 124.056 122.820 0.186 0.000 2.305 25 A HA 0.247 4.567 4.320 0.000 0.000 0.322 25 A C 1.042 178.690 177.584 0.107 0.000 1.187 25 A CA -0.626 51.499 52.037 0.147 0.000 0.825 25 A CB 1.016 20.137 19.000 0.201 0.000 1.164 25 A HN 0.879 nan 8.150 nan 0.000 0.498 26 S N 0.968 116.714 115.700 0.077 0.000 2.500 26 S HA -0.008 4.462 4.470 0.000 0.000 0.239 26 S C 0.507 175.135 174.600 0.048 0.000 0.989 26 S CA 1.113 59.343 58.200 0.049 0.000 0.951 26 S CB -0.635 62.580 63.200 0.026 0.000 0.759 26 S HN 1.008 nan 8.310 nan 0.000 0.523 27 Q N -1.374 118.475 119.800 0.082 0.000 2.594 27 Q HA 0.532 4.872 4.340 0.000 0.000 0.278 27 Q C -0.358 175.744 176.000 0.171 0.000 0.961 27 Q CA -0.886 54.977 55.803 0.099 0.000 0.844 27 Q CB 0.385 29.160 28.738 0.061 0.000 1.475 27 Q HN 0.119 nan 8.270 nan 0.000 0.389 28 G N 0.436 109.320 108.800 0.140 0.000 2.178 28 G HA2 0.267 4.227 3.960 0.000 0.000 0.244 28 G HA3 0.267 4.227 3.960 0.000 0.000 0.244 28 G C 0.579 175.511 174.900 0.052 0.000 1.213 28 G CA 0.319 45.476 45.100 0.095 0.000 0.912 28 G HN 1.050 nan 8.290 nan 0.000 0.474 29 V N 0.619 120.513 119.914 -0.034 0.000 3.070 29 V HA 0.339 4.459 4.120 0.000 0.000 0.345 29 V C 1.275 177.112 176.094 -0.429 0.000 1.403 29 V CA 0.824 62.943 62.300 -0.301 0.000 1.155 29 V CB -1.297 30.500 31.823 -0.043 0.000 1.140 29 V HN 1.609 nan 8.190 nan 0.000 0.505 30 T N -0.362 113.998 114.554 -0.324 0.000 13.896 30 T HA -0.416 3.934 4.350 0.000 0.000 0.419 30 T C 1.225 175.949 174.700 0.041 0.000 1.441 30 T CA 2.859 64.859 62.100 -0.166 0.000 2.340 30 T CB -2.318 66.405 68.868 -0.242 0.000 2.773 30 T HN 1.978 nan 8.240 nan 0.000 0.398 31 S N 1.187 116.895 115.700 0.014 0.000 2.629 31 S HA 0.679 5.149 4.470 0.000 0.000 0.236 31 S C 0.965 175.547 174.600 -0.029 0.000 1.010 31 S CA 0.434 58.683 58.200 0.081 0.000 0.981 31 S CB 0.448 63.681 63.200 0.055 0.000 0.919 31 S HN 1.593 nan 8.310 nan 0.000 0.514 32 A N 2.630 125.395 122.820 -0.093 0.000 3.048 32 A HA 0.554 4.875 4.320 0.000 0.000 0.264 32 A C -0.087 177.319 177.584 -0.297 0.000 1.796 32 A CA -0.190 51.755 52.037 -0.152 0.000 1.445 32 A CB -0.560 18.375 19.000 -0.109 0.000 1.074 32 A HN 0.592 nan 8.150 nan 0.000 0.621 33 L N 1.246 122.251 121.223 -0.364 0.000 2.409 33 L HA 0.779 5.119 4.340 0.000 0.000 0.272 33 L C -0.428 176.182 176.870 -0.434 0.000 0.980 33 L CA -0.076 54.416 54.840 -0.579 0.000 0.826 33 L CB 1.628 43.009 42.059 -1.131 0.000 1.268 33 L HN 0.432 nan 8.230 nan 0.000 0.407 34 A N 4.328 126.881 122.820 -0.445 0.000 2.356 34 A HA 0.802 5.122 4.320 0.000 0.000 0.323 34 A C -1.983 175.297 177.584 -0.508 0.000 1.119 34 A CA -0.496 51.317 52.037 -0.374 0.000 0.790 34 A CB 0.999 19.819 19.000 -0.299 0.000 1.273 34 A HN 0.735 nan 8.150 nan 0.000 0.452 35 W N 0.277 121.392 121.300 -0.307 0.000 2.632 35 W HA 0.669 5.329 4.660 -0.000 0.000 0.328 35 W C -1.171 175.160 176.519 -0.313 0.000 1.044 35 W CA 0.037 57.306 57.345 -0.126 0.000 1.225 35 W CB 1.559 31.021 29.460 0.005 0.000 1.396 35 W HN 0.620 nan 8.180 nan 0.000 0.499 36 Y N 1.166 121.734 120.300 0.447 0.000 2.536 36 Y HA 0.569 5.119 4.550 -0.000 0.000 0.347 36 Y C -0.023 176.016 175.900 0.233 0.000 1.000 36 Y CA -1.714 56.558 58.100 0.287 0.000 1.051 36 Y CB 1.829 40.443 38.460 0.256 0.000 1.259 36 Y HN 0.221 nan 8.280 nan 0.000 0.468 37 R N 2.221 122.833 120.500 0.186 0.000 2.494 37 R HA 0.419 4.759 4.340 0.000 0.000 0.305 37 R C -1.520 174.737 176.300 -0.072 0.000 0.959 37 R CA -0.579 55.405 56.100 -0.193 0.000 0.864 37 R CB 1.705 31.857 30.300 -0.245 0.000 1.159 37 R HN 0.945 nan 8.270 nan 0.000 0.446 38 Q N 4.182 123.911 119.800 -0.119 0.000 2.310 38 Q HA 0.312 4.652 4.340 0.000 0.000 0.270 38 Q C -1.167 174.815 176.000 -0.029 0.000 1.025 38 Q CA -0.692 55.111 55.803 0.000 0.000 0.772 38 Q CB 1.746 30.563 28.738 0.131 0.000 1.253 38 Q HN 0.487 nan 8.270 nan 0.000 0.450 39 K N 3.761 124.158 120.400 -0.005 0.000 2.098 39 K HA 0.467 4.787 4.320 0.000 0.000 0.258 39 K C -2.513 174.107 176.600 0.033 0.000 0.973 39 K CA -1.975 54.322 56.287 0.018 0.000 0.898 39 K CB 1.043 33.559 32.500 0.027 0.000 1.057 39 K HN 0.425 nan 8.250 nan 0.000 0.447 40 P HA -0.123 nan 4.420 nan 0.000 0.261 40 P C 0.600 177.920 177.300 0.032 0.000 1.173 40 P CA 1.195 64.323 63.100 0.046 0.000 0.760 40 P CB 0.244 31.977 31.700 0.054 0.000 0.783 41 G N 1.755 110.570 108.800 0.025 0.000 2.189 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 41 G C 0.369 175.274 174.900 0.009 0.000 0.975 41 G CA 0.358 45.467 45.100 0.016 0.000 0.644 41 G HN 0.601 nan 8.290 nan 0.000 0.537 42 S N 1.214 116.920 115.700 0.010 0.000 2.689 42 S HA 0.791 5.261 4.470 0.000 0.000 0.306 42 S C -2.297 172.299 174.600 -0.006 0.000 1.104 42 S CA -0.855 57.348 58.200 0.005 0.000 0.973 42 S CB 2.834 66.041 63.200 0.012 0.000 1.121 42 S HN 0.327 nan 8.310 nan 0.000 0.523 43 P HA 0.432 nan 4.420 nan 0.000 0.279 43 P C -2.902 174.389 177.300 -0.014 0.000 1.252 43 P CA -1.806 61.275 63.100 -0.031 0.000 0.811 43 P CB -0.637 31.046 31.700 -0.028 0.000 1.035 44 P HA 0.126 nan 4.420 nan 0.000 0.268 44 P C -0.458 176.904 177.300 0.103 0.000 1.208 44 P CA 0.331 63.443 63.100 0.021 0.000 0.777 44 P CB 0.354 31.980 31.700 -0.123 0.000 0.875 45 Q N 1.813 121.720 119.800 0.178 0.000 2.337 45 Q HA 0.420 4.760 4.340 0.000 0.000 0.270 45 Q C -1.289 174.850 176.000 0.231 0.000 1.043 45 Q CA -1.090 54.807 55.803 0.157 0.000 0.794 45 Q CB 1.286 30.055 28.738 0.052 0.000 1.281 45 Q HN 0.264 nan 8.270 nan 0.000 0.446 46 L N 4.642 125.982 121.223 0.196 0.000 2.410 46 L HA 0.138 4.478 4.340 0.000 0.000 0.273 46 L C -0.486 176.340 176.870 -0.074 0.000 1.152 46 L CA 0.808 55.650 54.840 0.003 0.000 0.855 46 L CB 0.480 42.547 42.059 0.012 0.000 1.129 46 L HN 0.917 nan 8.230 nan 0.000 0.463 47 L N 4.678 125.822 121.223 -0.131 0.000 2.590 47 L HA 0.330 4.670 4.340 0.000 0.000 0.181 47 L C -0.175 176.677 176.870 -0.031 0.000 1.134 47 L CA -0.181 54.571 54.840 -0.146 0.000 0.850 47 L CB 0.070 42.014 42.059 -0.191 0.000 1.172 47 L HN 0.402 nan 8.230 nan 0.000 0.498 48 I N 0.324 120.910 120.570 0.027 0.000 2.465 48 I HA 0.278 4.448 4.170 0.000 0.000 0.291 48 I C -0.878 175.264 176.117 0.041 0.000 1.014 48 I CA -0.692 60.643 61.300 0.059 0.000 1.093 48 I CB 1.369 39.482 38.000 0.189 0.000 1.267 48 I HN 0.070 nan 8.210 nan 0.000 0.431 49 Y N 1.786 122.064 120.300 -0.037 0.000 2.549 49 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 49 Y C 0.383 176.259 175.900 -0.040 0.000 1.053 49 Y CA -1.416 56.638 58.100 -0.077 0.000 1.105 49 Y CB 0.788 39.205 38.460 -0.072 0.000 1.258 49 Y HN 0.686 nan 8.280 nan 0.000 0.478 50 D N 1.439 121.878 120.400 0.066 0.000 2.751 50 D HA -0.264 4.376 4.640 0.000 0.000 0.233 50 D C 0.975 177.246 176.300 -0.049 0.000 1.149 50 D CA 1.954 55.953 54.000 -0.002 0.000 0.682 50 D CB -1.120 39.713 40.800 0.054 0.000 1.068 50 D HN 1.631 nan 8.370 nan 0.000 0.429 51 A N -1.451 121.348 122.820 -0.035 0.000 3.275 51 A HA -0.348 3.972 4.320 0.000 0.000 0.241 51 A C 1.732 179.393 177.584 0.128 0.000 0.607 51 A CA 2.799 54.893 52.037 0.095 0.000 1.181 51 A CB -2.070 17.061 19.000 0.218 0.000 1.304 51 A HN 1.569 nan 8.150 nan 0.000 0.682 52 S N -2.072 113.623 115.700 -0.009 0.000 2.820 52 S HA 0.486 4.956 4.470 0.000 0.000 0.265 52 S C 0.208 174.719 174.600 -0.149 0.000 1.043 52 S CA 1.026 59.209 58.200 -0.028 0.000 1.245 52 S CB -0.038 63.161 63.200 -0.003 0.000 1.187 52 S HN 1.142 nan 8.310 nan 0.000 0.673 53 S N 2.837 118.322 115.700 -0.359 0.000 2.505 53 S HA 0.478 4.948 4.470 0.000 0.000 0.276 53 S C -0.398 173.907 174.600 -0.491 0.000 1.274 53 S CA -0.448 57.407 58.200 -0.575 0.000 1.053 53 S CB 0.859 63.323 63.200 -1.226 0.000 0.919 53 S HN 0.536 nan 8.310 nan 0.000 0.490 54 L N 3.924 125.030 121.223 -0.194 0.000 2.361 54 L HA 0.329 4.669 4.340 0.000 0.000 0.278 54 L C 0.257 177.187 176.870 0.100 0.000 1.113 54 L CA -0.201 54.621 54.840 -0.029 0.000 0.849 54 L CB 0.331 42.401 42.059 0.020 0.000 1.155 54 L HN 0.580 nan 8.230 nan 0.000 0.452 55 E N 3.272 123.573 120.200 0.169 0.000 2.414 55 E HA 0.054 4.404 4.350 0.000 0.000 0.263 55 E C -0.169 176.511 176.600 0.133 0.000 1.000 55 E CA 0.396 56.944 56.400 0.247 0.000 0.914 55 E CB 0.702 30.497 29.700 0.158 0.000 0.948 55 E HN 0.653 nan 8.360 nan 0.000 0.444 56 S N 3.241 119.013 115.700 0.120 0.000 2.563 56 S HA 0.321 4.791 4.470 0.000 0.000 0.294 56 S C 1.108 175.737 174.600 0.050 0.000 1.279 56 S CA 1.008 59.252 58.200 0.073 0.000 1.069 56 S CB -0.386 62.845 63.200 0.051 0.000 0.828 56 S HN 1.042 nan 8.310 nan 0.000 0.497 57 G N 2.865 111.693 108.800 0.047 0.000 2.199 57 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 57 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 57 G C 0.065 174.989 174.900 0.041 0.000 0.982 57 G CA 0.069 45.193 45.100 0.039 0.000 0.632 57 G HN 1.010 nan 8.290 nan 0.000 0.529 58 V N 2.316 122.256 119.914 0.044 0.000 2.465 58 V HA 0.453 4.573 4.120 0.000 0.000 0.279 58 V C -1.220 174.943 176.094 0.116 0.000 1.045 58 V CA -1.431 60.891 62.300 0.037 0.000 0.938 58 V CB 1.277 33.087 31.823 -0.022 0.000 0.986 58 V HN 0.137 nan 8.190 nan 0.000 0.467 59 P HA -0.005 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.286 177.300 0.227 0.000 1.186 59 P CA 0.248 63.476 63.100 0.214 0.000 0.767 59 P CB 0.416 32.285 31.700 0.283 0.000 0.820 60 S N 2.664 118.432 115.700 0.113 0.000 2.507 60 S HA -0.159 4.311 4.470 0.000 0.000 0.235 60 S C 1.465 176.080 174.600 0.025 0.000 0.988 60 S CA 0.419 58.662 58.200 0.071 0.000 0.944 60 S CB -0.671 62.548 63.200 0.032 0.000 0.762 60 S HN 0.559 nan 8.310 nan 0.000 0.526 61 R N 0.140 120.622 120.500 -0.030 0.000 2.237 61 R HA 0.106 4.446 4.340 0.000 0.000 0.219 61 R C -0.389 175.715 176.300 -0.327 0.000 1.080 61 R CA 0.428 56.400 56.100 -0.212 0.000 0.995 61 R CB -0.593 29.508 30.300 -0.332 0.000 0.875 61 R HN 0.402 nan 8.270 nan 0.000 0.462 62 F N 1.898 121.816 119.950 -0.054 0.000 2.404 62 F HA 0.312 4.839 4.527 -0.000 0.000 0.345 62 F C 0.529 176.281 175.800 -0.080 0.000 1.110 62 F CA -0.347 57.608 58.000 -0.076 0.000 1.130 62 F CB 1.642 40.618 39.000 -0.040 0.000 1.129 62 F HN 0.084 nan 8.300 nan 0.000 0.500 63 S N 1.585 117.309 115.700 0.040 0.000 2.556 63 S HA 0.936 5.406 4.470 0.000 0.000 0.271 63 S C -0.782 173.788 174.600 -0.051 0.000 1.135 63 S CA -0.697 57.499 58.200 -0.007 0.000 0.858 63 S CB 1.851 65.027 63.200 -0.041 0.000 1.114 63 S HN 0.973 nan 8.310 nan 0.000 0.468 64 G N -0.064 108.726 108.800 -0.018 0.000 2.612 64 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 64 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 64 G C -1.136 173.804 174.900 0.067 0.000 1.336 64 G CA -0.519 44.592 45.100 0.018 0.000 0.953 64 G HN 1.237 nan 8.290 nan 0.000 0.482 65 S N -0.704 115.073 115.700 0.129 0.000 2.607 65 S HA 0.933 5.403 4.470 0.000 0.000 0.273 65 S C -0.127 174.569 174.600 0.159 0.000 1.148 65 S CA 0.797 59.060 58.200 0.105 0.000 0.833 65 S CB 1.510 64.726 63.200 0.027 0.000 1.130 65 S HN 2.684 nan 8.310 nan 0.000 0.470 66 G N 0.850 109.675 108.800 0.042 0.000 2.381 66 G HA2 0.406 4.366 3.960 0.000 0.000 0.672 66 G HA3 0.406 4.366 3.960 0.000 0.000 0.672 66 G C -0.671 174.118 174.900 -0.185 0.000 1.324 66 G CA 0.021 45.018 45.100 -0.172 0.000 0.975 66 G HN 1.768 nan 8.290 nan 0.000 0.593 67 S N -0.661 114.734 115.700 -0.509 0.000 2.596 67 S HA 0.708 5.178 4.470 0.000 0.000 0.305 67 S C 0.712 175.127 174.600 -0.307 0.000 1.086 67 S CA 1.379 59.453 58.200 -0.209 0.000 0.909 67 S CB 0.640 63.802 63.200 -0.063 0.000 1.106 67 S HN 3.050 nan 8.310 nan 0.000 0.450 68 G N 3.384 112.124 108.800 -0.100 0.000 3.662 68 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 68 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 68 G C 0.813 175.719 174.900 0.011 0.000 1.815 68 G CA 0.978 46.038 45.100 -0.067 0.000 1.373 68 G HN 1.976 nan 8.290 nan 0.000 0.571 69 T N -1.848 112.617 114.554 -0.147 0.000 2.986 69 T HA 0.483 4.833 4.350 0.000 0.000 0.264 69 T C 0.200 174.857 174.700 -0.071 0.000 0.964 69 T CA 0.942 63.054 62.100 0.020 0.000 0.895 69 T CB 0.979 69.864 68.868 0.028 0.000 1.163 69 T HN 0.478 nan 8.240 nan 0.000 0.517 70 E N 1.086 121.020 120.200 -0.443 0.000 2.176 70 E HA 0.629 4.979 4.350 0.000 0.000 0.267 70 E C -1.601 174.616 176.600 -0.638 0.000 0.893 70 E CA -0.500 55.718 56.400 -0.302 0.000 0.761 70 E CB 1.828 31.425 29.700 -0.171 0.000 1.133 70 E HN 0.355 nan 8.360 nan 0.000 0.409 71 F N 0.078 120.106 119.950 0.130 0.000 2.599 71 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 71 F C 0.326 176.311 175.800 0.309 0.000 1.076 71 F CA -0.797 57.334 58.000 0.218 0.000 0.937 71 F CB 2.222 41.375 39.000 0.255 0.000 1.282 71 F HN 0.191 nan 8.300 nan 0.000 0.460 72 T N 0.141 114.952 114.554 0.428 0.000 2.933 72 T HA 0.699 5.049 4.350 0.000 0.000 0.305 72 T C -1.788 172.818 174.700 -0.156 0.000 1.092 72 T CA -0.713 61.473 62.100 0.144 0.000 1.008 72 T CB 1.740 70.619 68.868 0.019 0.000 1.102 72 T HN 0.663 nan 8.240 nan 0.000 0.469 73 L N 2.074 122.885 121.223 -0.687 0.000 2.322 73 L HA 0.829 5.169 4.340 0.000 0.000 0.281 73 L C -0.614 175.948 176.870 -0.515 0.000 1.014 73 L CA 0.166 54.440 54.840 -0.943 0.000 0.815 73 L CB 1.997 42.984 42.059 -1.786 0.000 1.247 73 L HN 0.984 nan 8.230 nan 0.000 0.421 74 T N 6.023 120.373 114.554 -0.340 0.000 2.861 74 T HA 0.605 4.955 4.350 0.000 0.000 0.287 74 T C -0.488 174.041 174.700 -0.285 0.000 1.003 74 T CA -0.183 61.755 62.100 -0.272 0.000 0.977 74 T CB 1.244 69.999 68.868 -0.189 0.000 0.996 74 T HN 0.443 nan 8.240 nan 0.000 0.448 75 I N 2.907 123.271 120.570 -0.343 0.000 2.437 75 I HA 0.176 4.346 4.170 0.000 0.000 0.279 75 I C 1.598 177.513 176.117 -0.337 0.000 1.028 75 I CA -0.555 60.460 61.300 -0.476 0.000 1.142 75 I CB 1.687 39.349 38.000 -0.564 0.000 1.266 75 I HN 0.805 nan 8.210 nan 0.000 0.461 76 S N 3.063 118.591 115.700 -0.288 0.000 2.359 76 S HA -0.095 4.375 4.470 0.000 0.000 0.224 76 S C 0.884 175.375 174.600 -0.181 0.000 1.035 76 S CA 1.075 59.157 58.200 -0.196 0.000 1.018 76 S CB -0.262 62.845 63.200 -0.155 0.000 0.876 76 S HN 0.600 nan 8.310 nan 0.000 0.448 77 T N 2.753 117.180 114.554 -0.212 0.000 2.963 77 T HA 0.503 4.853 4.350 0.000 0.000 0.328 77 T C -0.857 173.717 174.700 -0.210 0.000 1.048 77 T CA -0.625 61.373 62.100 -0.169 0.000 1.033 77 T CB 1.348 70.144 68.868 -0.121 0.000 1.010 77 T HN 0.236 nan 8.240 nan 0.000 0.469 78 L N 4.515 125.614 121.223 -0.206 0.000 2.513 78 L HA 0.269 4.609 4.340 0.000 0.000 0.272 78 L C 0.300 177.047 176.870 -0.206 0.000 1.187 78 L CA 0.695 55.378 54.840 -0.261 0.000 0.895 78 L CB 0.021 41.918 42.059 -0.270 0.000 1.147 78 L HN 0.411 nan 8.230 nan 0.000 0.483 79 R N 6.654 127.023 120.500 -0.220 0.000 2.720 79 R HA 0.427 4.767 4.340 0.000 0.000 0.272 79 R C -1.698 174.536 176.300 -0.109 0.000 0.991 79 R CA -2.176 53.864 56.100 -0.101 0.000 1.010 79 R CB 0.518 30.793 30.300 -0.041 0.000 1.141 79 R HN 0.395 nan 8.270 nan 0.000 0.494 80 P HA -0.199 nan 4.420 nan 0.000 0.216 80 P C 0.505 177.960 177.300 0.257 0.000 1.150 80 P CA 1.486 64.770 63.100 0.306 0.000 0.843 80 P CB 0.300 32.138 31.700 0.230 0.000 0.787 81 E N -0.344 119.933 120.200 0.128 0.000 2.511 81 E HA -0.099 4.251 4.350 0.000 0.000 0.196 81 E C 0.689 177.356 176.600 0.112 0.000 1.066 81 E CA 0.620 57.096 56.400 0.128 0.000 0.871 81 E CB -0.856 28.908 29.700 0.106 0.000 0.863 81 E HN 0.305 nan 8.360 nan 0.000 0.520 82 D N 0.334 120.737 120.400 0.004 0.000 2.339 82 D HA 0.050 4.690 4.640 0.000 0.000 0.217 82 D C -0.321 175.978 176.300 -0.002 0.000 1.050 82 D CA 0.013 54.038 54.000 0.041 0.000 0.856 82 D CB -0.211 40.553 40.800 -0.060 0.000 0.922 82 D HN 0.154 nan 8.370 nan 0.000 0.518 83 F N 1.379 121.435 119.950 0.177 0.000 2.468 83 F HA 0.414 4.941 4.527 0.000 0.000 0.356 83 F C 0.960 176.844 175.800 0.140 0.000 1.167 83 F CA -0.314 57.785 58.000 0.166 0.000 1.135 83 F CB 0.476 39.543 39.000 0.112 0.000 1.197 83 F HN -0.153 nan 8.300 nan 0.000 0.569 84 A N 1.782 124.768 122.820 0.277 0.000 2.806 84 A HA 0.779 5.099 4.320 0.000 0.000 0.310 84 A C -0.866 176.750 177.584 0.054 0.000 1.169 84 A CA -0.815 51.279 52.037 0.094 0.000 0.621 84 A CB 0.753 19.704 19.000 -0.082 0.000 1.412 84 A HN 0.260 nan 8.150 nan 0.000 0.576 85 T N 0.670 115.158 114.554 -0.110 0.000 2.823 85 T HA 0.665 5.015 4.350 0.000 0.000 0.279 85 T C -1.529 172.980 174.700 -0.319 0.000 0.998 85 T CA 0.210 62.249 62.100 -0.102 0.000 0.994 85 T CB 0.552 69.379 68.868 -0.069 0.000 0.960 85 T HN 0.353 nan 8.240 nan 0.000 0.448 86 Y N 1.135 121.367 120.300 -0.113 0.000 2.468 86 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 86 Y C -0.621 175.222 175.900 -0.096 0.000 1.021 86 Y CA -1.140 56.987 58.100 0.044 0.000 1.079 86 Y CB 1.425 39.979 38.460 0.157 0.000 1.226 86 Y HN 0.591 nan 8.280 nan 0.000 0.460 87 Y N 0.648 121.262 120.300 0.524 0.000 2.512 87 Y HA 0.590 5.140 4.550 0.000 0.000 0.348 87 Y C -0.225 175.923 175.900 0.414 0.000 0.990 87 Y CA -1.340 57.021 58.100 0.434 0.000 1.033 87 Y CB 1.666 40.325 38.460 0.332 0.000 1.259 87 Y HN 0.766 nan 8.280 nan 0.000 0.461 88 c N 0.860 119.598 118.600 0.230 0.000 2.399 88 c HA 0.872 5.442 4.570 0.000 0.000 0.348 88 c C -0.682 173.346 174.090 -0.103 0.000 1.183 88 c CA -0.748 55.355 56.329 -0.376 0.000 2.023 88 c CB 1.285 43.167 42.510 -1.046 0.000 2.361 88 c HN 0.914 nan 8.230 nan 0.000 0.521 89 Q N 1.137 120.761 119.800 -0.293 0.000 2.309 89 Q HA 0.530 4.870 4.340 0.000 0.000 0.273 89 Q C -1.584 174.154 176.000 -0.437 0.000 1.040 89 Q CA -0.149 55.401 55.803 -0.422 0.000 0.834 89 Q CB 2.081 30.462 28.738 -0.594 0.000 1.345 89 Q HN 0.922 nan 8.270 nan 0.000 0.414 90 Q N 2.579 122.142 119.800 -0.395 0.000 2.282 90 Q HA 0.514 4.854 4.340 0.000 0.000 0.260 90 Q C -1.214 174.561 176.000 -0.375 0.000 0.964 90 Q CA -0.455 55.146 55.803 -0.336 0.000 0.880 90 Q CB 1.575 30.197 28.738 -0.193 0.000 1.286 90 Q HN 0.669 nan 8.270 nan 0.000 0.445 91 L N 1.751 122.715 121.223 -0.432 0.000 3.202 91 L HA 0.260 4.600 4.340 0.000 0.000 0.278 91 L C 0.971 177.576 176.870 -0.441 0.000 1.268 91 L CA -0.005 54.400 54.840 -0.725 0.000 1.034 91 L CB -0.115 41.492 42.059 -0.753 0.000 1.407 91 L HN 0.940 nan 8.230 nan 0.000 0.581 92 H N -0.447 118.395 119.070 -0.379 0.000 2.486 92 H HA 0.251 4.807 4.556 0.000 0.000 0.287 92 H C -0.167 174.808 175.328 -0.589 0.000 1.010 92 H CA 0.533 56.297 56.048 -0.474 0.000 1.324 92 H CB 0.557 30.007 29.762 -0.519 0.000 1.446 92 H HN 0.203 nan 8.280 nan 0.000 0.537 93 F N -0.280 119.590 119.950 -0.133 0.000 2.561 93 F HA 0.299 4.826 4.527 0.000 0.000 0.321 93 F C -0.839 174.928 175.800 -0.056 0.000 1.065 93 F CA -1.163 56.765 58.000 -0.120 0.000 0.934 93 F CB 1.300 40.312 39.000 0.020 0.000 1.215 93 F HN -0.144 nan 8.300 nan 0.000 0.471 94 Y N 2.258 122.716 120.300 0.263 0.000 2.323 94 Y HA 0.410 4.960 4.550 -0.000 0.000 0.331 94 Y C -1.808 174.146 175.900 0.091 0.000 1.092 94 Y CA -2.490 55.673 58.100 0.106 0.000 1.150 94 Y CB 0.352 38.816 38.460 0.006 0.000 1.200 94 Y HN 0.255 nan 8.280 nan 0.000 0.472 95 P HA 0.182 nan 4.420 nan 0.000 0.277 95 P C -0.899 176.535 177.300 0.224 0.000 1.240 95 P CA -0.379 62.838 63.100 0.194 0.000 0.798 95 P CB 0.920 32.684 31.700 0.106 0.000 0.979 96 H N 0.233 119.369 119.070 0.109 0.000 2.871 96 H HA 0.264 4.820 4.556 -0.000 0.000 0.355 96 H C 0.537 175.826 175.328 -0.066 0.000 1.092 96 H CA -0.095 55.929 56.048 -0.041 0.000 1.420 96 H CB 0.583 30.287 29.762 -0.097 0.000 1.400 96 H HN 0.488 nan 8.280 nan 0.000 0.604 97 T N 0.406 114.938 114.554 -0.038 0.000 2.900 97 T HA 0.498 4.848 4.350 0.000 0.000 0.295 97 T C -0.767 173.813 174.700 -0.199 0.000 1.044 97 T CA -0.932 61.155 62.100 -0.022 0.000 0.995 97 T CB 1.281 70.180 68.868 0.051 0.000 1.072 97 T HN 0.226 nan 8.240 nan 0.000 0.473 98 F N 0.412 120.371 119.950 0.014 0.000 2.483 98 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 98 F C 1.277 177.115 175.800 0.064 0.000 1.064 98 F CA -0.510 57.498 58.000 0.014 0.000 0.986 98 F CB 1.383 40.354 39.000 -0.048 0.000 1.218 98 F HN 0.993 nan 8.300 nan 0.000 0.484 99 G N -0.211 108.775 108.800 0.311 0.000 2.588 99 G HA2 0.394 4.354 3.960 0.000 0.000 0.281 99 G HA3 0.394 4.354 3.960 0.000 0.000 0.281 99 G C 0.923 176.028 174.900 0.341 0.000 1.236 99 G CA -0.307 44.941 45.100 0.248 0.000 0.969 99 G HN 0.914 nan 8.290 nan 0.000 0.504 100 G N -1.534 107.414 108.800 0.247 0.000 2.679 100 G HA2 0.466 4.426 3.960 0.000 0.000 0.212 100 G HA3 0.466 4.426 3.960 0.000 0.000 0.212 100 G C 0.968 176.016 174.900 0.247 0.000 1.137 100 G CA 0.986 46.230 45.100 0.239 0.000 0.787 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -1.947 106.934 108.800 0.135 0.000 2.675 101 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 101 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 101 G C -0.622 174.213 174.900 -0.109 0.000 1.215 101 G CA -0.360 44.546 45.100 -0.324 0.000 0.777 101 G HN 0.655 nan 8.290 nan 0.000 0.638 102 T N 1.680 116.165 114.554 -0.116 0.000 2.985 102 T HA 0.566 4.916 4.350 0.000 0.000 0.315 102 T C 0.419 175.173 174.700 0.090 0.000 1.001 102 T CA -0.644 61.481 62.100 0.042 0.000 1.016 102 T CB 0.751 69.687 68.868 0.114 0.000 0.993 102 T HN 0.897 nan 8.240 nan 0.000 0.454 103 R N 1.511 122.058 120.500 0.078 0.000 2.410 103 R HA 0.725 5.065 4.340 0.000 0.000 0.288 103 R C -1.072 175.335 176.300 0.178 0.000 1.051 103 R CA -0.708 55.468 56.100 0.127 0.000 1.021 103 R CB 0.700 31.057 30.300 0.094 0.000 1.032 103 R HN 0.265 nan 8.270 nan 0.000 0.481 104 V N 3.902 123.971 119.914 0.258 0.000 2.376 104 V HA 0.167 4.287 4.120 0.000 0.000 0.287 104 V C -0.701 175.635 176.094 0.403 0.000 1.015 104 V CA -0.757 61.718 62.300 0.292 0.000 0.834 104 V CB 1.011 33.008 31.823 0.291 0.000 1.001 104 V HN 0.995 nan 8.190 nan 0.000 0.428 105 D N 3.807 124.427 120.400 0.367 0.000 2.392 105 D HA 0.483 5.123 4.640 0.000 0.000 0.246 105 D C -0.267 176.172 176.300 0.231 0.000 1.013 105 D CA -0.821 53.382 54.000 0.337 0.000 0.993 105 D CB 1.869 42.880 40.800 0.352 0.000 1.219 105 D HN 0.185 nan 8.370 nan 0.000 0.538 106 V N 0.706 120.534 119.914 -0.143 0.000 2.479 106 V HA 0.154 4.274 4.120 0.000 0.000 0.281 106 V C 1.059 177.080 176.094 -0.121 0.000 1.031 106 V CA -0.413 61.663 62.300 -0.373 0.000 1.038 106 V CB 0.003 31.455 31.823 -0.618 0.000 0.981 106 V HN 0.553 nan 8.190 nan 0.000 0.478 107 R N 5.954 126.422 120.500 -0.054 0.000 2.539 107 R HA 0.608 4.948 4.340 0.000 0.000 0.275 107 R C 0.065 176.174 176.300 -0.318 0.000 1.077 107 R CA -0.368 55.679 56.100 -0.089 0.000 1.097 107 R CB 0.685 31.015 30.300 0.051 0.000 1.018 107 R HN 0.942 nan 8.270 nan 0.000 0.483 108 R N -0.060 120.122 120.500 -0.531 0.000 2.762 108 R HA 0.299 4.639 4.340 0.000 0.000 0.271 108 R C -1.240 174.897 176.300 -0.272 0.000 1.038 108 R CA -0.822 55.023 56.100 -0.425 0.000 0.906 108 R CB 0.424 30.399 30.300 -0.542 0.000 1.259 108 R HN 0.670 nan 8.270 nan 0.000 0.457 109 T N -0.691 113.784 114.554 -0.131 0.000 2.918 109 T HA 0.277 4.627 4.350 0.000 0.000 0.302 109 T C 0.723 175.474 174.700 0.085 0.000 1.045 109 T CA -0.783 61.313 62.100 -0.007 0.000 1.114 109 T CB 0.906 69.775 68.868 0.002 0.000 0.965 109 T HN 0.337 nan 8.240 nan 0.000 0.540 110 V N 1.758 121.772 119.914 0.167 0.000 2.788 110 V HA 0.403 4.523 4.120 0.000 0.000 0.307 110 V C 0.743 176.974 176.094 0.229 0.000 1.069 110 V CA 0.401 62.857 62.300 0.259 0.000 1.173 110 V CB 0.024 31.956 31.823 0.181 0.000 0.925 110 V HN 1.281 nan 8.190 nan 0.000 0.492 111 A N 4.324 127.338 122.820 0.325 0.000 2.476 111 A HA 0.783 5.103 4.320 0.000 0.000 0.280 111 A C -0.099 177.641 177.584 0.261 0.000 1.081 111 A CA -0.067 52.115 52.037 0.241 0.000 0.753 111 A CB 1.055 20.175 19.000 0.200 0.000 1.248 111 A HN 1.393 nan 8.150 nan 0.000 0.424 112 A N 4.312 127.233 122.820 0.169 0.000 2.445 112 A HA 0.684 5.004 4.320 0.000 0.000 0.242 112 A C -2.095 175.460 177.584 -0.049 0.000 1.075 112 A CA -0.947 51.128 52.037 0.063 0.000 0.777 112 A CB -0.288 18.747 19.000 0.058 0.000 1.013 112 A HN 0.599 nan 8.150 nan 0.000 0.493 113 P HA 0.244 nan 4.420 nan 0.000 0.279 113 P C -0.621 176.566 177.300 -0.188 0.000 1.252 113 P CA -0.353 62.653 63.100 -0.157 0.000 0.811 113 P CB 1.148 32.579 31.700 -0.449 0.000 1.035 114 S N 0.632 116.217 115.700 -0.191 0.000 2.430 114 S HA 0.286 4.756 4.470 0.000 0.000 0.289 114 S C 0.103 174.264 174.600 -0.732 0.000 1.143 114 S CA -0.529 57.417 58.200 -0.423 0.000 1.067 114 S CB 0.160 63.158 63.200 -0.336 0.000 0.964 114 S HN 0.173 nan 8.310 nan 0.000 0.485 115 V N 5.497 124.987 119.914 -0.707 0.000 2.407 115 V HA 0.519 4.639 4.120 0.000 0.000 0.278 115 V C -0.605 175.088 176.094 -0.668 0.000 1.037 115 V CA -0.413 61.545 62.300 -0.570 0.000 0.900 115 V CB 0.132 31.762 31.823 -0.322 0.000 0.983 115 V HN 0.744 nan 8.190 nan 0.000 0.459 116 F N 4.502 124.428 119.950 -0.040 0.000 2.563 116 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 116 F C -0.148 175.561 175.800 -0.152 0.000 1.076 116 F CA -0.763 57.154 58.000 -0.138 0.000 0.921 116 F CB 2.155 41.044 39.000 -0.185 0.000 1.209 116 F HN 0.316 nan 8.300 nan 0.000 0.462 117 I N 2.026 122.558 120.570 -0.063 0.000 2.569 117 I HA 0.544 4.714 4.170 0.000 0.000 0.296 117 I C -1.738 174.232 176.117 -0.246 0.000 1.028 117 I CA -0.752 60.577 61.300 0.049 0.000 1.082 117 I CB 1.684 39.846 38.000 0.270 0.000 1.264 117 I HN 0.467 nan 8.210 nan 0.000 0.429 118 F N 7.889 127.954 119.950 0.192 0.000 2.496 118 F HA 0.499 5.026 4.527 0.001 0.000 0.341 118 F C -2.128 173.617 175.800 -0.093 0.000 1.134 118 F CA -1.972 56.038 58.000 0.016 0.000 0.968 118 F CB 1.242 40.260 39.000 0.029 0.000 1.205 118 F HN 0.240 nan 8.300 nan 0.000 0.436 119 P HA 0.164 nan 4.420 nan 0.000 0.273 119 P C -2.590 174.598 177.300 -0.187 0.000 1.250 119 P CA -1.267 61.570 63.100 -0.437 0.000 0.793 119 P CB 0.170 31.298 31.700 -0.953 0.000 1.011 120 P HA 0.021 nan 4.420 nan 0.000 0.272 120 P C -0.014 177.176 177.300 -0.184 0.000 1.230 120 P CA 0.060 63.002 63.100 -0.263 0.000 0.788 120 P CB 0.306 31.715 31.700 -0.485 0.000 0.949 121 S N 0.041 115.659 115.700 -0.136 0.000 2.586 121 S HA 0.148 4.619 4.470 0.000 0.000 0.274 121 S C 0.795 175.346 174.600 -0.082 0.000 1.281 121 S CA -0.455 57.691 58.200 -0.090 0.000 1.035 121 S CB 0.443 63.598 63.200 -0.074 0.000 0.962 121 S HN 0.291 nan 8.310 nan 0.000 0.512 122 D N 1.704 122.075 120.400 -0.049 0.000 2.182 122 D HA -0.077 4.563 4.640 0.000 0.000 0.201 122 D C 1.609 177.889 176.300 -0.033 0.000 0.986 122 D CA 1.343 55.326 54.000 -0.029 0.000 0.847 122 D CB -0.223 40.571 40.800 -0.011 0.000 0.942 122 D HN 0.736 nan 8.370 nan 0.000 0.467 123 E N 0.562 120.739 120.200 -0.039 0.000 2.058 123 E HA -0.200 4.150 4.350 0.000 0.000 0.194 123 E C 1.996 178.569 176.600 -0.044 0.000 0.997 123 E CA 0.989 57.367 56.400 -0.037 0.000 0.801 123 E CB -0.229 29.448 29.700 -0.039 0.000 0.746 123 E HN 0.375 nan 8.360 nan 0.000 0.450 124 Q N 0.285 120.048 119.800 -0.063 0.000 2.079 124 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 124 Q C 2.130 178.088 176.000 -0.070 0.000 0.974 124 Q CA 0.965 56.724 55.803 -0.073 0.000 0.840 124 Q CB -0.110 28.568 28.738 -0.100 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.430 125 L N 0.638 121.814 121.223 -0.079 0.000 2.129 125 L HA -0.235 4.105 4.340 0.000 0.000 0.212 125 L C 2.408 179.266 176.870 -0.020 0.000 1.087 125 L CA 1.404 56.212 54.840 -0.053 0.000 0.757 125 L CB -0.382 41.660 42.059 -0.027 0.000 0.896 125 L HN 0.227 nan 8.230 nan 0.000 0.434 126 K N -0.195 120.193 120.400 -0.020 0.000 2.211 126 K HA -0.101 4.219 4.320 0.000 0.000 0.203 126 K C 2.184 178.776 176.600 -0.012 0.000 1.050 126 K CA 1.523 57.804 56.287 -0.010 0.000 0.945 126 K CB -0.076 32.417 32.500 -0.011 0.000 0.732 126 K HN 0.378 nan 8.250 nan 0.000 0.451 127 S N -0.698 114.990 115.700 -0.021 0.000 2.561 127 S HA 0.061 4.531 4.470 0.000 0.000 0.225 127 S C 1.384 175.974 174.600 -0.016 0.000 0.977 127 S CA 0.591 58.779 58.200 -0.020 0.000 0.926 127 S CB 0.269 63.453 63.200 -0.027 0.000 0.769 127 S HN 0.435 nan 8.310 nan 0.000 0.533 128 G N 0.551 109.342 108.800 -0.015 0.000 2.179 128 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 128 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 128 G C 0.174 175.067 174.900 -0.011 0.000 0.990 128 G CA 0.214 45.310 45.100 -0.006 0.000 0.646 128 G HN 1.339 nan 8.290 nan 0.000 0.517 129 T N -2.414 112.119 114.554 -0.034 0.000 2.901 129 T HA 0.918 5.268 4.350 0.000 0.000 0.293 129 T C -0.504 174.131 174.700 -0.108 0.000 1.084 129 T CA 0.228 62.297 62.100 -0.051 0.000 1.008 129 T CB 2.419 71.256 68.868 -0.050 0.000 1.170 129 T HN 1.873 nan 8.240 nan 0.000 0.509 130 A N 1.413 124.144 122.820 -0.147 0.000 2.385 130 A HA 0.709 5.029 4.320 0.000 0.000 0.290 130 A C -0.349 177.079 177.584 -0.258 0.000 1.094 130 A CA -0.779 51.074 52.037 -0.306 0.000 0.729 130 A CB 1.329 19.998 19.000 -0.551 0.000 1.194 130 A HN 0.794 nan 8.150 nan 0.000 0.442 131 S N 1.069 116.626 115.700 -0.239 0.000 2.449 131 S HA 0.579 5.049 4.470 0.000 0.000 0.310 131 S C -0.324 174.173 174.600 -0.172 0.000 1.096 131 S CA -0.490 57.602 58.200 -0.178 0.000 1.095 131 S CB 1.423 64.551 63.200 -0.119 0.000 1.007 131 S HN 0.617 nan 8.310 nan 0.000 0.474 132 V N 4.077 123.889 119.914 -0.170 0.000 2.417 132 V HA 0.473 4.593 4.120 0.000 0.000 0.291 132 V C -0.288 175.840 176.094 0.057 0.000 1.024 132 V CA -0.643 61.633 62.300 -0.040 0.000 0.861 132 V CB 1.551 33.348 31.823 -0.044 0.000 0.985 132 V HN 0.669 nan 8.190 nan 0.000 0.436 133 V N 3.954 124.050 119.914 0.303 0.000 2.459 133 V HA 0.437 4.557 4.120 0.000 0.000 0.295 133 V C -0.154 176.334 176.094 0.656 0.000 1.029 133 V CA -0.502 62.058 62.300 0.433 0.000 0.874 133 V CB 1.775 33.766 31.823 0.280 0.000 0.985 133 V HN 1.001 nan 8.190 nan 0.000 0.438 134 c N 6.873 125.857 118.600 0.641 0.000 2.345 134 c HA 0.812 5.382 4.570 0.000 0.000 0.323 134 c C -0.642 173.641 174.090 0.321 0.000 1.276 134 c CA -0.577 55.995 56.329 0.406 0.000 1.543 134 c CB 0.448 43.021 42.510 0.104 0.000 2.211 134 c HN 0.854 nan 8.230 nan 0.000 0.493 135 L N 6.775 128.188 121.223 0.316 0.000 2.333 135 L HA 0.765 5.105 4.340 0.000 0.000 0.280 135 L C -1.311 175.650 176.870 0.151 0.000 1.004 135 L CA -0.173 54.853 54.840 0.310 0.000 0.820 135 L CB 1.405 43.778 42.059 0.523 0.000 1.247 135 L HN 0.586 nan 8.230 nan 0.000 0.416 136 L N 5.665 126.954 121.223 0.110 0.000 2.276 136 L HA 0.495 4.835 4.340 0.000 0.000 0.286 136 L C -0.007 177.005 176.870 0.236 0.000 1.024 136 L CA 0.143 54.976 54.840 -0.012 0.000 0.826 136 L CB 0.983 42.890 42.059 -0.253 0.000 1.211 136 L HN 0.654 nan 8.230 nan 0.000 0.422 137 N N 3.002 121.817 118.700 0.192 0.000 2.399 137 N HA 0.223 4.963 4.740 0.000 0.000 0.295 137 N C -0.608 175.066 175.510 0.273 0.000 1.048 137 N CA -0.580 52.638 53.050 0.280 0.000 0.886 137 N CB 0.839 39.519 38.487 0.322 0.000 1.185 137 N HN 0.545 nan 8.380 nan 0.000 0.487 138 N N 2.234 121.056 118.700 0.203 0.000 2.650 138 N HA -0.225 4.515 4.740 0.000 0.000 0.272 138 N C -1.125 174.474 175.510 0.148 0.000 1.058 138 N CA 1.072 54.179 53.050 0.096 0.000 0.765 138 N CB -1.321 37.214 38.487 0.080 0.000 0.902 138 N HN 0.406 nan 8.380 nan 0.000 0.551 139 F N -1.217 118.771 119.950 0.063 0.000 2.613 139 F HA 0.863 5.390 4.527 0.000 0.000 0.342 139 F C -0.345 175.618 175.800 0.272 0.000 1.066 139 F CA -1.454 56.570 58.000 0.039 0.000 1.002 139 F CB 1.223 40.070 39.000 -0.256 0.000 1.319 139 F HN 0.053 nan 8.300 nan 0.000 0.495 140 Y N 1.113 121.642 120.300 0.382 0.000 2.465 140 Y HA 0.411 4.961 4.550 -0.000 0.000 0.323 140 Y C -2.970 173.216 175.900 0.476 0.000 1.191 140 Y CA -2.066 56.258 58.100 0.373 0.000 1.082 140 Y CB 2.038 40.606 38.460 0.180 0.000 1.334 140 Y HN 0.556 nan 8.280 nan 0.000 0.449 141 P HA 0.125 nan 4.420 nan 0.000 0.275 141 P C 0.108 177.318 177.300 -0.149 0.000 1.270 141 P CA 0.037 62.689 63.100 -0.746 0.000 0.791 141 P CB 1.040 32.452 31.700 -0.480 0.000 1.089 142 R N -0.283 119.988 120.500 -0.381 0.000 2.115 142 R HA -0.098 4.242 4.340 0.000 0.000 0.230 142 R C 0.170 176.466 176.300 -0.007 0.000 1.111 142 R CA 1.003 56.860 56.100 -0.406 0.000 0.976 142 R CB -0.282 29.508 30.300 -0.851 0.000 0.870 142 R HN 0.478 nan 8.270 nan 0.000 0.445 143 E N 0.354 120.538 120.200 -0.027 0.000 2.366 143 E HA 0.236 4.586 4.350 0.000 0.000 0.266 143 E C -0.974 175.684 176.600 0.096 0.000 1.015 143 E CA 0.435 56.839 56.400 0.006 0.000 0.906 143 E CB 1.436 31.103 29.700 -0.056 0.000 0.979 143 E HN 0.368 nan 8.360 nan 0.000 0.443 144 A N 3.490 126.346 122.820 0.060 0.000 2.549 144 A HA 0.629 4.949 4.320 0.000 0.000 0.297 144 A C -1.153 176.408 177.584 -0.038 0.000 1.061 144 A CA -0.882 51.155 52.037 -0.000 0.000 0.690 144 A CB 1.563 20.465 19.000 -0.164 0.000 1.287 144 A HN 0.429 nan 8.150 nan 0.000 0.402 145 K N 1.549 121.910 120.400 -0.066 0.000 2.426 145 K HA 0.692 5.012 4.320 0.000 0.000 0.254 145 K C -1.870 174.670 176.600 -0.099 0.000 0.936 145 K CA -0.409 55.841 56.287 -0.061 0.000 0.801 145 K CB 1.888 34.358 32.500 -0.049 0.000 1.139 145 K HN 0.494 nan 8.250 nan 0.000 0.424 146 V N 4.224 124.083 119.914 -0.091 0.000 2.531 146 V HA 0.348 4.468 4.120 0.000 0.000 0.301 146 V C -0.864 175.144 176.094 -0.143 0.000 1.034 146 V CA -0.792 61.413 62.300 -0.158 0.000 0.865 146 V CB 1.749 33.475 31.823 -0.162 0.000 0.995 146 V HN 0.810 nan 8.190 nan 0.000 0.424 147 Q N 2.766 122.439 119.800 -0.213 0.000 2.353 147 Q HA 0.468 4.809 4.340 0.000 0.000 0.268 147 Q C -1.663 174.202 176.000 -0.225 0.000 1.045 147 Q CA -0.535 55.190 55.803 -0.130 0.000 0.811 147 Q CB 2.941 31.637 28.738 -0.070 0.000 1.305 147 Q HN 0.716 nan 8.270 nan 0.000 0.447 148 W N 1.918 123.217 121.300 -0.003 0.000 2.496 148 W HA 0.460 5.120 4.660 -0.000 0.000 0.327 148 W C -0.096 176.401 176.519 -0.037 0.000 1.086 148 W CA -0.382 56.962 57.345 -0.001 0.000 1.222 148 W CB 1.299 30.777 29.460 0.030 0.000 1.304 148 W HN 0.196 nan 8.180 nan 0.000 0.547 149 K N 2.212 122.735 120.400 0.205 0.000 2.507 149 K HA 0.523 4.843 4.320 0.000 0.000 0.251 149 K C -1.574 174.991 176.600 -0.057 0.000 0.943 149 K CA -0.921 55.387 56.287 0.035 0.000 0.794 149 K CB 2.474 34.956 32.500 -0.031 0.000 1.188 149 K HN 0.143 nan 8.250 nan 0.000 0.428 150 V N 3.365 123.161 119.914 -0.196 0.000 2.350 150 V HA 0.118 4.238 4.120 0.000 0.000 0.285 150 V C -0.304 175.536 176.094 -0.424 0.000 1.014 150 V CA -0.626 61.385 62.300 -0.481 0.000 0.831 150 V CB 1.204 32.679 31.823 -0.581 0.000 1.000 150 V HN 0.870 nan 8.190 nan 0.000 0.433 151 D N 4.877 125.059 120.400 -0.362 0.000 2.686 151 D HA -0.207 4.433 4.640 0.000 0.000 0.235 151 D C 0.997 177.206 176.300 -0.152 0.000 1.160 151 D CA 1.151 55.024 54.000 -0.210 0.000 0.645 151 D CB -0.711 40.003 40.800 -0.144 0.000 1.039 151 D HN 0.881 nan 8.370 nan 0.000 0.423 152 N N -3.168 115.450 118.700 -0.136 0.000 2.936 152 N HA -0.234 4.506 4.740 0.000 0.000 0.236 152 N C 0.192 175.651 175.510 -0.086 0.000 0.930 152 N CA 1.420 54.415 53.050 -0.093 0.000 0.966 152 N CB -1.207 37.239 38.487 -0.068 0.000 1.090 152 N HN 0.568 nan 8.380 nan 0.000 0.592 153 A N 0.953 123.702 122.820 -0.119 0.000 2.269 153 A HA 0.537 4.857 4.320 0.000 0.000 0.302 153 A C 0.454 177.997 177.584 -0.067 0.000 1.266 153 A CA -0.437 51.541 52.037 -0.098 0.000 0.894 153 A CB 0.502 19.418 19.000 -0.139 0.000 1.147 153 A HN 0.274 nan 8.150 nan 0.000 0.537 154 L N 2.590 123.795 121.223 -0.030 0.000 2.490 154 L HA 0.138 4.478 4.340 0.000 0.000 0.274 154 L C -0.052 176.830 176.870 0.020 0.000 1.201 154 L CA 0.819 55.662 54.840 0.006 0.000 0.869 154 L CB 0.429 42.492 42.059 0.007 0.000 1.123 154 L HN 0.650 nan 8.230 nan 0.000 0.484 155 Q N 3.983 123.825 119.800 0.070 0.000 2.314 155 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 155 Q C -0.791 175.258 176.000 0.082 0.000 0.951 155 Q CA -0.121 55.723 55.803 0.068 0.000 0.909 155 Q CB 1.601 30.395 28.738 0.093 0.000 1.236 155 Q HN 0.681 nan 8.270 nan 0.000 0.444 156 S N 0.389 116.118 115.700 0.049 0.000 2.594 156 S HA 0.612 5.082 4.470 0.000 0.000 0.296 156 S C 0.537 175.158 174.600 0.035 0.000 1.124 156 S CA 0.403 58.632 58.200 0.049 0.000 1.011 156 S CB 0.828 64.050 63.200 0.036 0.000 1.016 156 S HN 0.874 nan 8.310 nan 0.000 0.485 157 G N 3.976 112.799 108.800 0.039 0.000 2.175 157 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 157 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 157 G C 0.176 175.086 174.900 0.016 0.000 0.982 157 G CA 0.379 45.495 45.100 0.027 0.000 0.641 157 G HN 1.084 nan 8.290 nan 0.000 0.527 158 N N -0.042 118.663 118.700 0.008 0.000 2.351 158 N HA 0.365 5.105 4.740 0.000 0.000 0.254 158 N C 0.087 175.564 175.510 -0.055 0.000 1.241 158 N CA 0.682 53.720 53.050 -0.020 0.000 0.883 158 N CB 0.277 38.748 38.487 -0.026 0.000 1.202 158 N HN 1.007 nan 8.380 nan 0.000 0.512 159 S N -0.904 114.786 115.700 -0.018 0.000 2.588 159 S HA 0.620 5.090 4.470 0.000 0.000 0.275 159 S C -1.076 173.555 174.600 0.051 0.000 1.130 159 S CA -0.683 57.506 58.200 -0.018 0.000 0.855 159 S CB 2.552 65.764 63.200 0.020 0.000 1.116 159 S HN 0.142 nan 8.310 nan 0.000 0.472 160 Q N 0.357 120.198 119.800 0.069 0.000 2.359 160 Q HA 0.484 4.824 4.340 0.000 0.000 0.274 160 Q C -1.408 174.662 176.000 0.115 0.000 1.074 160 Q CA -0.576 55.275 55.803 0.080 0.000 0.810 160 Q CB 2.837 31.604 28.738 0.048 0.000 1.342 160 Q HN 0.767 nan 8.270 nan 0.000 0.427 161 E N 0.558 120.824 120.200 0.111 0.000 2.221 161 E HA 0.615 4.965 4.350 0.000 0.000 0.268 161 E C -1.234 175.426 176.600 0.100 0.000 0.933 161 E CA -0.495 55.977 56.400 0.121 0.000 0.809 161 E CB 2.201 31.970 29.700 0.115 0.000 1.190 161 E HN 0.305 nan 8.360 nan 0.000 0.406 162 S N 1.220 116.986 115.700 0.110 0.000 2.548 162 S HA 0.515 4.985 4.470 0.000 0.000 0.276 162 S C -1.495 173.177 174.600 0.120 0.000 1.129 162 S CA -0.630 57.629 58.200 0.098 0.000 0.931 162 S CB 1.189 64.440 63.200 0.085 0.000 1.068 162 S HN 0.217 nan 8.310 nan 0.000 0.480 163 V N 3.617 123.600 119.914 0.113 0.000 2.680 163 V HA 0.625 4.745 4.120 0.000 0.000 0.309 163 V C 0.621 176.793 176.094 0.131 0.000 1.052 163 V CA -0.781 61.603 62.300 0.139 0.000 0.908 163 V CB 1.952 33.846 31.823 0.118 0.000 1.001 163 V HN 1.013 nan 8.190 nan 0.000 0.431 164 T N 0.364 115.008 114.554 0.151 0.000 2.816 164 T HA 0.444 4.794 4.350 0.000 0.000 0.282 164 T C -0.085 174.722 174.700 0.180 0.000 0.993 164 T CA -0.696 61.480 62.100 0.127 0.000 0.994 164 T CB 1.017 69.936 68.868 0.085 0.000 1.025 164 T HN 0.574 nan 8.240 nan 0.000 0.529 165 E N 0.867 121.135 120.200 0.112 0.000 2.373 165 E HA 0.089 4.439 4.350 0.000 0.000 0.263 165 E C 0.202 176.792 176.600 -0.017 0.000 1.073 165 E CA -0.276 56.192 56.400 0.115 0.000 0.894 165 E CB 0.735 30.471 29.700 0.059 0.000 1.008 165 E HN 0.742 nan 8.360 nan 0.000 0.420 166 Q N 1.957 121.682 119.800 -0.125 0.000 2.283 166 Q HA -0.129 4.211 4.340 0.000 0.000 0.301 166 Q C -0.104 175.690 176.000 -0.343 0.000 1.063 166 Q CA 0.372 55.794 55.803 -0.636 0.000 0.952 166 Q CB 0.475 28.912 28.738 -0.502 0.000 1.166 166 Q HN 0.352 nan 8.270 nan 0.000 0.381 167 D N 2.035 122.218 120.400 -0.362 0.000 2.425 167 D HA -0.049 4.591 4.640 0.000 0.000 0.247 167 D C 0.643 176.835 176.300 -0.181 0.000 1.147 167 D CA 0.458 54.334 54.000 -0.208 0.000 0.879 167 D CB 0.966 41.660 40.800 -0.177 0.000 1.179 167 D HN 0.745 nan 8.370 nan 0.000 0.456 168 S N 3.574 119.200 115.700 -0.124 0.000 2.474 168 S HA -0.136 4.334 4.470 0.000 0.000 0.235 168 S C 1.369 175.907 174.600 -0.104 0.000 0.997 168 S CA 0.657 58.792 58.200 -0.108 0.000 0.949 168 S CB 0.257 63.417 63.200 -0.068 0.000 0.766 168 S HN 0.332 nan 8.310 nan 0.000 0.517 169 K N 1.803 122.144 120.400 -0.098 0.000 2.172 169 K HA 0.144 4.464 4.320 0.000 0.000 0.203 169 K C 1.145 177.685 176.600 -0.100 0.000 1.040 169 K CA 1.353 57.589 56.287 -0.084 0.000 0.974 169 K CB -0.188 32.276 32.500 -0.060 0.000 0.857 169 K HN 0.623 nan 8.250 nan 0.000 0.464 170 D N -1.554 118.778 120.400 -0.113 0.000 2.398 170 D HA 0.149 4.789 4.640 0.000 0.000 0.210 170 D C -0.461 175.733 176.300 -0.176 0.000 1.094 170 D CA -0.055 53.873 54.000 -0.121 0.000 0.839 170 D CB 0.417 41.167 40.800 -0.084 0.000 0.963 170 D HN -0.107 nan 8.370 nan 0.000 0.506 171 S N -0.697 114.872 115.700 -0.218 0.000 3.521 171 S HA -0.195 4.275 4.470 0.000 0.000 0.328 171 S C 0.544 174.963 174.600 -0.302 0.000 1.165 171 S CA 1.089 59.112 58.200 -0.294 0.000 0.941 171 S CB -2.576 60.423 63.200 -0.335 0.000 0.951 171 S HN 0.819 nan 8.310 nan 0.000 0.539 172 T N -1.529 112.858 114.554 -0.279 0.000 2.936 172 T HA 0.777 5.127 4.350 0.000 0.000 0.282 172 T C -0.396 174.003 174.700 -0.500 0.000 1.003 172 T CA -0.664 61.293 62.100 -0.240 0.000 1.005 172 T CB 1.167 69.969 68.868 -0.111 0.000 1.097 172 T HN 0.161 nan 8.240 nan 0.000 0.532 173 Y N -0.759 119.288 120.300 -0.422 0.000 2.562 173 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 173 Y C 0.365 175.873 175.900 -0.654 0.000 1.025 173 Y CA -0.901 56.869 58.100 -0.550 0.000 1.082 173 Y CB 2.670 40.691 38.460 -0.732 0.000 1.264 173 Y HN 0.750 nan 8.280 nan 0.000 0.478 174 S N 2.002 117.672 115.700 -0.051 0.000 2.536 174 S HA 0.709 5.179 4.470 0.000 0.000 0.287 174 S C -1.688 173.112 174.600 0.333 0.000 1.101 174 S CA -0.742 57.584 58.200 0.210 0.000 0.950 174 S CB 1.653 64.950 63.200 0.162 0.000 1.056 174 S HN 0.572 nan 8.310 nan 0.000 0.481 175 L N 2.560 124.060 121.223 0.462 0.000 2.422 175 L HA 0.807 5.147 4.340 0.000 0.000 0.264 175 L C -0.859 176.148 176.870 0.228 0.000 0.984 175 L CA -0.283 54.749 54.840 0.320 0.000 0.819 175 L CB 1.995 44.261 42.059 0.345 0.000 1.330 175 L HN 0.788 nan 8.230 nan 0.000 0.410 176 S N 1.883 117.698 115.700 0.191 0.000 2.513 176 S HA 0.717 5.187 4.470 0.000 0.000 0.299 176 S C -0.839 173.882 174.600 0.202 0.000 1.087 176 S CA -0.609 57.708 58.200 0.196 0.000 1.012 176 S CB 1.859 65.160 63.200 0.168 0.000 1.044 176 S HN 0.621 nan 8.310 nan 0.000 0.485 177 S N 1.632 117.496 115.700 0.274 0.000 2.561 177 S HA 0.682 5.152 4.470 0.000 0.000 0.303 177 S C -1.001 173.867 174.600 0.447 0.000 1.110 177 S CA -0.424 57.996 58.200 0.367 0.000 1.034 177 S CB 1.108 64.573 63.200 0.442 0.000 1.010 177 S HN 0.820 nan 8.310 nan 0.000 0.482 178 T N 5.139 119.843 114.554 0.250 0.000 2.792 178 T HA 0.474 4.824 4.350 0.000 0.000 0.280 178 T C -0.910 173.695 174.700 -0.159 0.000 0.990 178 T CA -0.418 61.726 62.100 0.072 0.000 0.960 178 T CB 1.074 69.963 68.868 0.035 0.000 0.939 178 T HN 0.537 nan 8.240 nan 0.000 0.439 179 L N 3.890 124.816 121.223 -0.495 0.000 2.282 179 L HA 0.619 4.959 4.340 0.000 0.000 0.288 179 L C -0.303 176.368 176.870 -0.332 0.000 1.033 179 L CA 0.175 54.623 54.840 -0.654 0.000 0.807 179 L CB 1.198 42.465 42.059 -1.321 0.000 1.209 179 L HN 0.583 nan 8.230 nan 0.000 0.423 180 T N 6.506 120.940 114.554 -0.200 0.000 2.779 180 T HA 0.709 5.059 4.350 0.000 0.000 0.280 180 T C -0.418 174.243 174.700 -0.065 0.000 0.987 180 T CA -0.341 61.687 62.100 -0.119 0.000 0.966 180 T CB 0.904 69.723 68.868 -0.081 0.000 0.933 180 T HN 0.472 nan 8.240 nan 0.000 0.442 181 L N 1.643 122.845 121.223 -0.035 0.000 2.359 181 L HA 0.657 4.997 4.340 0.000 0.000 0.256 181 L C 0.451 177.341 176.870 0.034 0.000 1.026 181 L CA -1.271 53.592 54.840 0.037 0.000 0.828 181 L CB 2.246 44.389 42.059 0.141 0.000 1.406 181 L HN 0.688 nan 8.230 nan 0.000 0.413 182 S N -0.645 115.094 115.700 0.064 0.000 2.617 182 S HA 0.196 4.666 4.470 0.000 0.000 0.269 182 S C 0.790 175.447 174.600 0.095 0.000 1.292 182 S CA -0.438 57.794 58.200 0.053 0.000 1.010 182 S CB 1.548 64.778 63.200 0.051 0.000 0.944 182 S HN 0.757 nan 8.310 nan 0.000 0.536 183 K N 1.196 121.639 120.400 0.071 0.000 2.044 183 K HA -0.190 4.130 4.320 0.000 0.000 0.210 183 K C 2.233 178.924 176.600 0.152 0.000 1.049 183 K CA 1.575 57.929 56.287 0.111 0.000 0.927 183 K CB -1.029 31.510 32.500 0.065 0.000 0.713 183 K HN 0.782 nan 8.250 nan 0.000 0.443 184 A N 1.819 124.698 122.820 0.098 0.000 1.869 184 A HA -0.256 4.064 4.320 0.000 0.000 0.218 184 A C 1.843 179.482 177.584 0.092 0.000 1.203 184 A CA 2.287 54.370 52.037 0.077 0.000 0.638 184 A CB -0.866 18.165 19.000 0.051 0.000 0.831 184 A HN 0.488 nan 8.150 nan 0.000 0.450 185 D N -2.117 118.359 120.400 0.128 0.000 2.144 185 D HA -0.128 4.512 4.640 0.000 0.000 0.200 185 D C 1.696 178.162 176.300 0.276 0.000 0.978 185 D CA 1.474 55.577 54.000 0.172 0.000 0.833 185 D CB -0.396 40.519 40.800 0.193 0.000 0.961 185 D HN 0.609 nan 8.370 nan 0.000 0.470 186 Y N 2.144 122.546 120.300 0.170 0.000 2.181 186 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 186 Y C 1.855 177.888 175.900 0.221 0.000 1.146 186 Y CA 1.595 59.830 58.100 0.225 0.000 1.164 186 Y CB -0.089 38.416 38.460 0.075 0.000 0.982 186 Y HN -0.034 nan 8.280 nan 0.000 0.515 187 E N -0.215 120.016 120.200 0.051 0.000 2.418 187 E HA -0.117 4.233 4.350 0.000 0.000 0.197 187 E C 1.637 178.175 176.600 -0.103 0.000 1.026 187 E CA 0.565 56.927 56.400 -0.063 0.000 0.862 187 E CB -0.052 29.669 29.700 0.036 0.000 0.799 187 E HN 0.523 nan 8.360 nan 0.000 0.518 188 K N 0.143 120.456 120.400 -0.145 0.000 2.459 188 K HA 0.040 4.360 4.320 0.000 0.000 0.193 188 K C 0.471 176.718 176.600 -0.590 0.000 1.030 188 K CA 0.470 56.548 56.287 -0.349 0.000 1.026 188 K CB 0.267 32.505 32.500 -0.437 0.000 0.809 188 K HN 0.144 nan 8.250 nan 0.000 0.504 189 H N -0.666 118.382 119.070 -0.037 0.000 2.855 189 H HA 0.282 4.837 4.556 -0.000 0.000 0.363 189 H C 0.380 175.679 175.328 -0.049 0.000 1.185 189 H CA -0.569 55.429 56.048 -0.083 0.000 1.174 189 H CB 1.954 31.601 29.762 -0.192 0.000 1.857 189 H HN -0.201 nan 8.280 nan 0.000 0.565 190 K N 0.273 120.698 120.400 0.042 0.000 2.274 190 K HA 0.204 4.524 4.320 0.000 0.000 0.219 190 K C 0.167 176.776 176.600 0.015 0.000 1.058 190 K CA 0.189 56.502 56.287 0.044 0.000 0.920 190 K CB 0.412 32.921 32.500 0.015 0.000 1.124 190 K HN 0.080 nan 8.250 nan 0.000 0.464 191 V N 2.906 122.735 119.914 -0.142 0.000 2.455 191 V HA 0.119 4.239 4.120 0.000 0.000 0.273 191 V C -0.975 174.835 176.094 -0.474 0.000 1.045 191 V CA -0.160 62.012 62.300 -0.212 0.000 0.976 191 V CB -0.074 31.658 31.823 -0.150 0.000 0.993 191 V HN 0.150 nan 8.190 nan 0.000 0.475 192 Y N 3.099 123.137 120.300 -0.437 0.000 2.331 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 192 Y C 0.282 176.027 175.900 -0.258 0.000 0.960 192 Y CA -0.379 57.496 58.100 -0.375 0.000 1.130 192 Y CB 2.025 40.068 38.460 -0.696 0.000 1.164 192 Y HN 0.747 nan 8.280 nan 0.000 0.458 193 A N 1.848 124.706 122.820 0.064 0.000 2.515 193 A HA 0.797 5.117 4.320 0.000 0.000 0.298 193 A C -1.229 176.275 177.584 -0.133 0.000 1.059 193 A CA -0.797 51.234 52.037 -0.011 0.000 0.698 193 A CB 0.635 19.592 19.000 -0.073 0.000 1.289 193 A HN 0.900 nan 8.150 nan 0.000 0.404 194 c N 0.557 118.936 118.600 -0.369 0.000 2.340 194 c HA 0.805 5.375 4.570 0.000 0.000 0.323 194 c C -0.258 173.593 174.090 -0.399 0.000 1.260 194 c CA -0.710 55.193 56.329 -0.710 0.000 1.464 194 c CB 0.287 42.071 42.510 -1.209 0.000 2.156 194 c HN 0.961 nan 8.230 nan 0.000 0.476 195 E N 2.309 122.311 120.200 -0.329 0.000 2.174 195 E HA 0.596 4.946 4.350 0.000 0.000 0.282 195 E C -1.121 175.348 176.600 -0.219 0.000 0.992 195 E CA -0.343 55.928 56.400 -0.216 0.000 0.803 195 E CB 1.365 30.975 29.700 -0.151 0.000 1.090 195 E HN 0.712 nan 8.360 nan 0.000 0.396 196 V N 4.046 123.846 119.914 -0.190 0.000 2.495 196 V HA 0.331 4.451 4.120 0.000 0.000 0.298 196 V C -0.232 175.786 176.094 -0.127 0.000 1.031 196 V CA -0.639 61.551 62.300 -0.183 0.000 0.871 196 V CB 1.975 33.663 31.823 -0.225 0.000 0.988 196 V HN 0.730 nan 8.190 nan 0.000 0.432 197 T N 4.089 118.581 114.554 -0.103 0.000 2.807 197 T HA 0.659 5.009 4.350 0.000 0.000 0.279 197 T C -1.011 173.683 174.700 -0.010 0.000 0.993 197 T CA -0.386 61.679 62.100 -0.057 0.000 0.970 197 T CB 0.899 69.733 68.868 -0.057 0.000 0.950 197 T HN 0.880 nan 8.240 nan 0.000 0.441 198 H N 0.653 119.655 119.070 -0.114 0.000 3.079 198 H HA 0.285 4.841 4.556 -0.000 0.000 0.356 198 H C 0.779 176.076 175.328 -0.052 0.000 1.221 198 H CA -0.575 55.411 56.048 -0.103 0.000 1.185 198 H CB 1.712 31.380 29.762 -0.156 0.000 1.882 198 H HN 0.537 nan 8.280 nan 0.000 0.543 199 Q N 2.402 121.849 119.800 -0.587 0.000 2.197 199 Q HA -0.104 4.236 4.340 0.000 0.000 0.207 199 Q C 1.382 177.310 176.000 -0.120 0.000 0.984 199 Q CA 2.053 57.664 55.803 -0.320 0.000 0.869 199 Q CB -0.341 28.194 28.738 -0.339 0.000 0.906 199 Q HN 0.893 nan 8.270 nan 0.000 0.426 200 G N 0.139 108.961 108.800 0.037 0.000 2.744 200 G HA2 0.063 4.023 3.960 0.000 0.000 0.211 200 G HA3 0.063 4.023 3.960 0.000 0.000 0.211 200 G C 0.293 175.276 174.900 0.138 0.000 1.143 200 G CA -0.131 45.094 45.100 0.209 0.000 0.788 200 G HN 0.193 nan 8.290 nan 0.000 0.534 201 L N 0.876 122.164 121.223 0.108 0.000 2.272 201 L HA 0.262 4.602 4.340 0.000 0.000 0.289 201 L C 1.786 178.663 176.870 0.012 0.000 1.032 201 L CA -0.515 54.351 54.840 0.043 0.000 0.810 201 L CB 1.789 43.862 42.059 0.024 0.000 1.205 201 L HN 0.109 nan 8.230 nan 0.000 0.422 202 S N 2.144 117.847 115.700 0.005 0.000 2.392 202 S HA -0.124 4.346 4.470 0.000 0.000 0.232 202 S C 0.733 175.326 174.600 -0.012 0.000 1.041 202 S CA 1.582 59.780 58.200 -0.003 0.000 1.026 202 S CB 0.090 63.288 63.200 -0.004 0.000 0.845 202 S HN 0.856 nan 8.310 nan 0.000 0.465 203 S N -0.811 114.879 115.700 -0.017 0.000 2.588 203 S HA 0.621 5.091 4.470 0.000 0.000 0.269 203 S C -3.360 171.219 174.600 -0.034 0.000 1.157 203 S CA -1.548 56.637 58.200 -0.025 0.000 0.824 203 S CB 0.913 64.099 63.200 -0.024 0.000 1.126 203 S HN 0.043 nan 8.310 nan 0.000 0.464 204 P HA 0.172 nan 4.420 nan 0.000 0.261 204 P C -1.023 176.238 177.300 -0.064 0.000 1.165 204 P CA -0.009 63.057 63.100 -0.057 0.000 0.759 204 P CB 0.252 31.917 31.700 -0.058 0.000 0.772 205 V N 4.260 124.124 119.914 -0.083 0.000 2.483 205 V HA 0.384 4.504 4.120 0.000 0.000 0.295 205 V C 0.328 176.356 176.094 -0.111 0.000 1.035 205 V CA -0.124 62.121 62.300 -0.091 0.000 0.896 205 V CB 2.081 33.843 31.823 -0.102 0.000 0.986 205 V HN 0.483 nan 8.190 nan 0.000 0.447 206 T N 4.636 119.133 114.554 -0.095 0.000 2.807 206 T HA 0.555 4.905 4.350 0.000 0.000 0.279 206 T C -0.597 174.051 174.700 -0.087 0.000 0.993 206 T CA -0.661 61.377 62.100 -0.103 0.000 0.970 206 T CB 1.495 70.313 68.868 -0.082 0.000 0.950 206 T HN 0.633 nan 8.240 nan 0.000 0.441 207 K N 2.066 122.408 120.400 -0.097 0.000 2.397 207 K HA 0.717 5.037 4.320 0.000 0.000 0.253 207 K C -0.828 175.768 176.600 -0.007 0.000 0.932 207 K CA -0.407 55.850 56.287 -0.050 0.000 0.795 207 K CB 1.106 33.564 32.500 -0.070 0.000 1.159 207 K HN 0.761 nan 8.250 nan 0.000 0.424 208 S N 2.215 117.948 115.700 0.055 0.000 2.636 208 S HA 0.760 5.230 4.470 0.000 0.000 0.268 208 S C -1.219 173.498 174.600 0.196 0.000 1.159 208 S CA -1.030 57.217 58.200 0.079 0.000 0.815 208 S CB 0.522 63.707 63.200 -0.025 0.000 1.130 208 S HN 0.587 nan 8.310 nan 0.000 0.471 209 F N -0.551 119.487 119.950 0.146 0.000 2.613 209 F HA 0.776 5.303 4.527 0.000 0.000 0.314 209 F C -0.880 175.018 175.800 0.165 0.000 1.075 209 F CA -0.939 57.140 58.000 0.132 0.000 0.945 209 F CB 1.511 40.590 39.000 0.131 0.000 1.310 209 F HN 0.631 nan 8.300 nan 0.000 0.467 210 N N 1.850 120.733 118.700 0.305 0.000 2.626 210 N HA 0.213 4.953 4.740 0.000 0.000 0.249 210 N C 0.328 176.005 175.510 0.278 0.000 1.021 210 N CA -0.635 52.531 53.050 0.193 0.000 0.886 210 N CB 1.222 39.774 38.487 0.108 0.000 1.149 210 N HN 0.956 nan 8.380 nan 0.000 0.517 211 R N 1.529 122.239 120.500 0.350 0.000 2.339 211 R HA 0.102 4.442 4.340 0.000 0.000 0.199 211 R C 1.063 177.447 176.300 0.138 0.000 1.018 211 R CA 0.988 57.253 56.100 0.275 0.000 1.036 211 R CB -0.031 30.426 30.300 0.262 0.000 0.899 211 R HN 0.337 nan 8.270 nan 0.000 0.473 212 G N 0.109 108.975 108.800 0.110 0.000 3.126 212 G HA2 -0.040 3.920 3.960 0.000 0.000 0.224 212 G HA3 -0.040 3.920 3.960 0.000 0.000 0.224 212 G C 0.017 174.952 174.900 0.058 0.000 1.142 212 G CA -0.310 44.828 45.100 0.063 0.000 0.759 212 G HN 0.419 nan 8.290 nan 0.000 0.550 213 E N 0.000 120.246 120.200 0.076 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.438 56.400 0.063 0.000 0.976 213 E CB 0.000 29.738 29.700 0.063 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440