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 1op3_1_L DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.098 176.094 0.006 0.000 1.182 2 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 2 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 3 V N 5.263 125.180 119.914 0.004 0.000 2.495 3 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 3 V C -0.042 176.065 176.094 0.022 0.000 1.031 3 V CA -0.577 61.736 62.300 0.022 0.000 0.871 3 V CB 2.108 33.948 31.823 0.029 0.000 0.988 3 V HN 0.726 nan 8.190 nan 0.000 0.432 4 M N 3.501 123.121 119.600 0.033 0.000 2.180 4 M HA 0.438 4.918 4.480 -0.000 0.000 0.350 4 M C -0.172 176.170 176.300 0.070 0.000 1.125 4 M CA -0.183 55.139 55.300 0.038 0.000 1.031 4 M CB 1.107 33.716 32.600 0.015 0.000 1.623 4 M HN 0.564 nan 8.290 nan 0.000 0.451 5 T N 3.347 117.950 114.554 0.081 0.000 2.772 5 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 5 T C -0.028 174.750 174.700 0.129 0.000 0.994 5 T CA -0.555 61.603 62.100 0.098 0.000 0.951 5 T CB 1.386 70.304 68.868 0.082 0.000 0.933 5 T HN 0.499 nan 8.240 nan 0.000 0.447 6 Q N 2.116 122.006 119.800 0.150 0.000 2.241 6 Q HA 0.625 4.965 4.340 -0.000 0.000 0.254 6 Q C -0.456 175.647 176.000 0.173 0.000 0.917 6 Q CA -0.596 55.327 55.803 0.200 0.000 0.919 6 Q CB 1.156 30.039 28.738 0.241 0.000 1.237 6 Q HN 0.837 nan 8.270 nan 0.000 0.434 7 S N 2.291 118.099 115.700 0.180 0.000 2.546 7 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 7 S C -2.774 171.904 174.600 0.130 0.000 1.121 7 S CA -1.405 56.877 58.200 0.136 0.000 0.887 7 S CB 2.108 65.371 63.200 0.105 0.000 1.094 7 S HN 0.378 nan 8.310 nan 0.000 0.474 8 P HA 0.442 nan 4.420 nan 0.000 0.282 8 P C 0.383 177.749 177.300 0.110 0.000 1.287 8 P CA -0.598 62.559 63.100 0.094 0.000 0.792 8 P CB 0.864 32.610 31.700 0.077 0.000 1.163 9 S N -1.367 114.390 115.700 0.095 0.000 2.371 9 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 9 S C 0.724 175.384 174.600 0.099 0.000 1.029 9 S CA 1.252 59.510 58.200 0.097 0.000 0.978 9 S CB -0.344 62.901 63.200 0.075 0.000 0.833 9 S HN 0.570 nan 8.310 nan 0.000 0.466 10 T N 1.364 115.971 114.554 0.089 0.000 2.848 10 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 10 T C -1.182 173.584 174.700 0.110 0.000 0.995 10 T CA -0.373 61.788 62.100 0.101 0.000 0.970 10 T CB 1.858 70.771 68.868 0.074 0.000 0.976 10 T HN 0.082 nan 8.240 nan 0.000 0.441 11 L N 2.730 124.036 121.223 0.138 0.000 2.343 11 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 11 L C -0.554 176.425 176.870 0.182 0.000 0.996 11 L CA -0.329 54.588 54.840 0.130 0.000 0.831 11 L CB 1.316 43.432 42.059 0.096 0.000 1.232 11 L HN 0.586 nan 8.230 nan 0.000 0.413 12 S N 3.763 119.572 115.700 0.182 0.000 2.437 12 S HA 0.906 5.376 4.470 -0.000 0.000 0.305 12 S C -0.295 174.418 174.600 0.188 0.000 1.109 12 S CA -0.439 57.901 58.200 0.233 0.000 1.099 12 S CB 1.691 65.055 63.200 0.272 0.000 1.004 12 S HN 0.770 nan 8.310 nan 0.000 0.475 13 A N 2.377 125.335 122.820 0.229 0.000 2.588 13 A HA 0.864 5.184 4.320 -0.000 0.000 0.290 13 A C -0.617 177.080 177.584 0.187 0.000 1.136 13 A CA -0.763 51.380 52.037 0.177 0.000 0.681 13 A CB 1.108 20.193 19.000 0.141 0.000 1.282 13 A HN 0.590 nan 8.150 nan 0.000 0.421 14 S N -0.548 115.221 115.700 0.115 0.000 2.651 14 S HA 0.546 5.016 4.470 -0.000 0.000 0.291 14 S C -0.004 174.658 174.600 0.104 0.000 1.141 14 S CA -0.535 57.706 58.200 0.068 0.000 1.027 14 S CB 1.504 64.707 63.200 0.005 0.000 1.043 14 S HN 0.769 nan 8.310 nan 0.000 0.530 15 V N 2.169 122.094 119.914 0.018 0.000 2.694 15 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 15 V C 1.529 177.564 176.094 -0.098 0.000 1.054 15 V CA 1.584 63.827 62.300 -0.095 0.000 1.161 15 V CB -0.114 31.463 31.823 -0.410 0.000 0.916 15 V HN 1.295 nan 8.190 nan 0.000 0.490 16 G N 3.492 112.220 108.800 -0.119 0.000 2.217 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 16 G C -0.042 174.799 174.900 -0.099 0.000 0.990 16 G CA 0.087 45.123 45.100 -0.106 0.000 0.627 16 G HN 0.694 nan 8.290 nan 0.000 0.522 17 D N 1.157 121.505 120.400 -0.087 0.000 2.382 17 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 17 D C 0.561 176.784 176.300 -0.128 0.000 1.146 17 D CA 0.710 54.660 54.000 -0.083 0.000 0.897 17 D CB 0.803 41.573 40.800 -0.049 0.000 1.197 17 D HN 0.076 nan 8.370 nan 0.000 0.432 18 T N 1.742 116.227 114.554 -0.115 0.000 2.744 18 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 18 T C 0.325 174.946 174.700 -0.130 0.000 0.957 18 T CA -0.519 61.497 62.100 -0.140 0.000 1.002 18 T CB 0.018 68.816 68.868 -0.117 0.000 0.919 18 T HN 0.269 nan 8.240 nan 0.000 0.468 19 I N 0.604 121.072 120.570 -0.170 0.000 2.892 19 I HA 0.889 5.059 4.170 -0.000 0.000 0.306 19 I C -0.283 175.728 176.117 -0.177 0.000 1.078 19 I CA -1.022 60.188 61.300 -0.151 0.000 1.032 19 I CB 2.678 40.586 38.000 -0.155 0.000 1.229 19 I HN 0.546 nan 8.210 nan 0.000 0.435 20 T N 1.841 116.312 114.554 -0.138 0.000 2.886 20 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 20 T C -0.689 173.938 174.700 -0.122 0.000 1.012 20 T CA -0.548 61.463 62.100 -0.149 0.000 0.982 20 T CB 1.639 70.449 68.868 -0.097 0.000 1.018 20 T HN 0.565 nan 8.240 nan 0.000 0.451 21 I N 2.198 122.661 120.570 -0.177 0.000 2.433 21 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 21 I C 0.126 176.276 176.117 0.054 0.000 1.001 21 I CA -0.701 60.553 61.300 -0.076 0.000 1.119 21 I CB 2.328 40.239 38.000 -0.149 0.000 1.289 21 I HN 0.688 nan 8.210 nan 0.000 0.438 22 T N 4.203 118.873 114.554 0.193 0.000 2.895 22 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 22 T C -0.963 173.984 174.700 0.413 0.000 1.014 22 T CA -0.392 61.879 62.100 0.285 0.000 1.037 22 T CB 1.499 70.469 68.868 0.171 0.000 1.006 22 T HN 0.603 nan 8.240 nan 0.000 0.468 23 c N 3.857 122.730 118.600 0.455 0.000 2.431 23 c HA 0.623 5.193 4.570 -0.000 0.000 0.321 23 c C -0.597 173.670 174.090 0.295 0.000 1.202 23 c CA -0.785 55.735 56.329 0.319 0.000 1.398 23 c CB -0.003 42.597 42.510 0.149 0.000 2.047 23 c HN 0.906 nan 8.230 nan 0.000 0.465 24 R N 4.142 124.762 120.500 0.199 0.000 2.445 24 R HA 0.711 5.051 4.340 -0.000 0.000 0.308 24 R C -0.351 176.028 176.300 0.132 0.000 0.961 24 R CA -0.277 55.924 56.100 0.169 0.000 0.862 24 R CB 1.683 32.048 30.300 0.109 0.000 1.144 24 R HN 0.787 nan 8.270 nan 0.000 0.447 25 A N 1.219 124.127 122.820 0.147 0.000 2.303 25 A HA 0.266 4.586 4.320 -0.000 0.000 0.317 25 A C 1.043 178.651 177.584 0.039 0.000 1.149 25 A CA -0.639 51.441 52.037 0.071 0.000 0.822 25 A CB 0.979 20.023 19.000 0.073 0.000 1.131 25 A HN 0.868 nan 8.150 nan 0.000 0.493 26 S N 0.653 116.359 115.700 0.010 0.000 2.522 26 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 26 S C 0.527 175.126 174.600 -0.001 0.000 0.986 26 S CA 0.814 59.020 58.200 0.009 0.000 0.929 26 S CB -0.479 62.726 63.200 0.007 0.000 0.769 26 S HN 0.911 nan 8.310 nan 0.000 0.529 27 Q N -0.296 119.496 119.800 -0.015 0.000 2.590 27 Q HA 0.563 4.903 4.340 -0.000 0.000 0.295 27 Q C -1.035 174.953 176.000 -0.019 0.000 0.973 27 Q CA -0.952 54.842 55.803 -0.016 0.000 0.768 27 Q CB 0.965 29.690 28.738 -0.022 0.000 1.479 27 Q HN 0.011 nan 8.270 nan 0.000 0.419 28 S N 0.597 116.294 115.700 -0.005 0.000 2.537 28 S HA 0.216 4.686 4.470 -0.000 0.000 0.286 28 S C 0.535 175.135 174.600 -0.000 0.000 1.299 28 S CA -0.335 57.874 58.200 0.014 0.000 1.067 28 S CB -0.223 62.986 63.200 0.015 0.000 0.864 28 S HN 0.602 nan 8.310 nan 0.000 0.494 29 I N 0.963 121.556 120.570 0.038 0.000 3.833 29 I HA 0.435 4.605 4.170 -0.000 0.000 0.328 29 I C 0.445 176.650 176.117 0.146 0.000 1.554 29 I CA -0.663 60.644 61.300 0.012 0.000 1.116 29 I CB -0.484 37.349 38.000 -0.278 0.000 1.182 29 I HN 0.721 nan 8.210 nan 0.000 0.459 30 E N 1.893 122.154 120.200 0.102 0.000 3.289 30 E HA -0.335 4.015 4.350 -0.000 0.000 0.386 30 E C 0.631 177.230 176.600 -0.001 0.000 1.526 30 E CA 2.403 58.796 56.400 -0.012 0.000 1.519 30 E CB -1.272 28.352 29.700 -0.127 0.000 1.657 30 E HN 0.661 nan 8.360 nan 0.000 0.479 31 T N -2.780 111.584 114.554 -0.315 0.000 3.228 31 T HA 0.326 4.676 4.350 -0.000 0.000 0.278 31 T C -0.262 174.228 174.700 -0.350 0.000 1.014 31 T CA -0.366 61.621 62.100 -0.187 0.000 0.904 31 T CB -0.621 68.116 68.868 -0.219 0.000 1.110 31 T HN 0.361 nan 8.240 nan 0.000 0.541 32 W N 2.071 123.279 121.300 -0.155 0.000 1.371 32 W HA 0.613 5.273 4.660 -0.000 0.000 0.482 32 W C -0.184 175.968 176.519 -0.611 0.000 0.640 32 W CA -1.174 55.877 57.345 -0.490 0.000 2.164 32 W CB -0.189 29.003 29.460 -0.446 0.000 1.613 32 W HN 0.245 nan 8.180 nan 0.000 0.212 33 L N 1.791 122.863 121.223 -0.252 0.000 2.431 33 L HA 0.862 5.201 4.340 -0.000 0.000 0.266 33 L C -0.426 176.477 176.870 0.054 0.000 0.978 33 L CA -0.606 54.060 54.840 -0.290 0.000 0.822 33 L CB 1.428 42.963 42.059 -0.872 0.000 1.310 33 L HN 0.042 nan 8.230 nan 0.000 0.409 34 A N 3.260 126.122 122.820 0.069 0.000 2.384 34 A HA 0.818 5.138 4.320 -0.000 0.000 0.312 34 A C -2.115 175.335 177.584 -0.223 0.000 1.113 34 A CA -0.463 51.586 52.037 0.019 0.000 0.779 34 A CB 0.930 19.929 19.000 -0.002 0.000 1.307 34 A HN 0.728 nan 8.150 nan 0.000 0.436 35 W N 0.019 121.266 121.300 -0.089 0.000 2.702 35 W HA 0.655 5.315 4.660 -0.000 0.000 0.331 35 W C -1.210 175.199 176.519 -0.183 0.000 1.049 35 W CA -0.006 57.354 57.345 0.024 0.000 1.230 35 W CB 1.586 31.097 29.460 0.085 0.000 1.408 35 W HN 0.615 nan 8.180 nan 0.000 0.492 36 Y N 1.208 121.794 120.300 0.476 0.000 2.485 36 Y HA 0.364 4.914 4.550 -0.000 0.000 0.345 36 Y C 0.067 176.105 175.900 0.229 0.000 0.998 36 Y CA -1.315 56.973 58.100 0.312 0.000 1.059 36 Y CB 2.000 40.640 38.460 0.300 0.000 1.234 36 Y HN 0.278 nan 8.280 nan 0.000 0.461 37 Q N 2.634 122.538 119.800 0.175 0.000 2.245 37 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 37 Q C -1.473 174.486 176.000 -0.069 0.000 0.942 37 Q CA -0.805 54.886 55.803 -0.186 0.000 0.896 37 Q CB 1.829 30.424 28.738 -0.238 0.000 1.272 37 Q HN 0.812 nan 8.270 nan 0.000 0.442 38 Q N 2.901 122.597 119.800 -0.172 0.000 2.271 38 Q HA 0.359 4.698 4.340 -0.000 0.000 0.268 38 Q C -1.726 174.237 176.000 -0.061 0.000 1.021 38 Q CA -0.609 55.175 55.803 -0.030 0.000 0.802 38 Q CB 1.745 30.562 28.738 0.131 0.000 1.282 38 Q HN 0.466 nan 8.270 nan 0.000 0.431 39 K N 3.313 123.704 120.400 -0.015 0.000 2.098 39 K HA 0.460 4.780 4.320 -0.000 0.000 0.261 39 K C -2.512 174.105 176.600 0.029 0.000 0.987 39 K CA -1.872 54.422 56.287 0.012 0.000 0.916 39 K CB 0.963 33.480 32.500 0.028 0.000 1.039 39 K HN 0.375 nan 8.250 nan 0.000 0.455 40 P HA -0.023 nan 4.420 nan 0.000 0.260 40 P C 0.284 177.605 177.300 0.035 0.000 1.185 40 P CA 0.977 64.104 63.100 0.046 0.000 0.763 40 P CB 0.428 32.165 31.700 0.061 0.000 0.776 41 G N 1.591 110.406 108.800 0.026 0.000 2.179 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 41 G C 0.250 175.157 174.900 0.012 0.000 0.977 41 G CA 0.014 45.124 45.100 0.018 0.000 0.641 41 G HN 0.495 nan 8.290 nan 0.000 0.533 42 K N -0.020 120.388 120.400 0.013 0.000 2.280 42 K HA 0.842 5.162 4.320 -0.000 0.000 0.234 42 K C 0.472 177.074 176.600 0.002 0.000 1.028 42 K CA -0.075 56.218 56.287 0.010 0.000 0.882 42 K CB 1.446 33.956 32.500 0.016 0.000 1.194 42 K HN 0.618 nan 8.250 nan 0.000 0.458 43 A N 1.715 124.536 122.820 0.001 0.000 2.322 43 A HA 0.477 4.797 4.320 -0.000 0.000 0.269 43 A C -2.223 175.367 177.584 0.011 0.000 1.094 43 A CA -1.207 50.825 52.037 -0.008 0.000 0.807 43 A CB -0.440 18.555 19.000 -0.008 0.000 1.047 43 A HN 0.307 nan 8.150 nan 0.000 0.487 44 P HA 0.189 nan 4.420 nan 0.000 0.267 44 P C -0.807 176.571 177.300 0.131 0.000 1.200 44 P CA 0.256 63.398 63.100 0.070 0.000 0.772 44 P CB 0.381 32.056 31.700 -0.040 0.000 0.855 45 K N 1.950 122.462 120.400 0.187 0.000 2.376 45 K HA 0.374 4.694 4.320 -0.000 0.000 0.257 45 K C -0.722 175.998 176.600 0.201 0.000 0.939 45 K CA -1.120 55.260 56.287 0.154 0.000 0.809 45 K CB 1.582 34.114 32.500 0.053 0.000 1.121 45 K HN 0.277 nan 8.250 nan 0.000 0.425 46 L N 4.633 125.950 121.223 0.158 0.000 2.462 46 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 46 L C 0.232 177.048 176.870 -0.089 0.000 1.166 46 L CA 0.625 55.413 54.840 -0.087 0.000 0.880 46 L CB 0.131 42.143 42.059 -0.078 0.000 1.142 46 L HN 0.750 nan 8.230 nan 0.000 0.473 47 L N 5.278 126.424 121.223 -0.129 0.000 2.347 47 L HA 0.343 4.683 4.340 -0.000 0.000 0.196 47 L C 0.278 177.149 176.870 0.001 0.000 1.072 47 L CA 0.270 55.051 54.840 -0.099 0.000 0.817 47 L CB 0.014 41.982 42.059 -0.151 0.000 1.029 47 L HN 0.472 nan 8.230 nan 0.000 0.478 48 I N -1.080 119.528 120.570 0.062 0.000 2.722 48 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 48 I C -1.317 174.905 176.117 0.174 0.000 1.161 48 I CA -0.861 60.510 61.300 0.119 0.000 1.032 48 I CB 2.534 40.655 38.000 0.201 0.000 1.244 48 I HN -0.025 nan 8.210 nan 0.000 0.421 49 Y N 1.695 122.032 120.300 0.062 0.000 2.677 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 49 Y C 0.093 176.093 175.900 0.167 0.000 1.154 49 Y CA -2.030 56.133 58.100 0.105 0.000 1.070 49 Y CB 0.761 39.224 38.460 0.006 0.000 1.294 49 Y HN 0.505 nan 8.280 nan 0.000 0.475 50 K N 1.136 121.777 120.400 0.401 0.000 3.213 50 K HA -0.247 4.073 4.320 -0.000 0.000 0.266 50 K C 0.849 177.461 176.600 0.021 0.000 0.911 50 K CA 0.915 57.285 56.287 0.137 0.000 0.684 50 K CB -1.444 31.087 32.500 0.053 0.000 1.402 50 K HN 1.556 nan 8.250 nan 0.000 0.465 51 A N -1.927 120.949 122.820 0.093 0.000 2.617 51 A HA -0.386 3.933 4.320 -0.000 0.000 0.236 51 A C 1.287 178.987 177.584 0.193 0.000 0.514 51 A CA 2.812 54.961 52.037 0.187 0.000 1.126 51 A CB -1.994 17.170 19.000 0.273 0.000 1.393 51 A HN 1.240 nan 8.150 nan 0.000 0.693 52 S N -2.658 113.075 115.700 0.056 0.000 2.787 52 S HA 0.405 4.875 4.470 -0.000 0.000 0.255 52 S C 0.291 174.846 174.600 -0.076 0.000 1.051 52 S CA 0.984 59.196 58.200 0.020 0.000 1.124 52 S CB 0.125 63.332 63.200 0.012 0.000 1.104 52 S HN 0.933 nan 8.310 nan 0.000 0.623 53 T N 3.832 118.256 114.554 -0.217 0.000 2.729 53 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 53 T C -0.544 173.948 174.700 -0.346 0.000 0.928 53 T CA -0.223 61.652 62.100 -0.375 0.000 1.045 53 T CB 0.793 69.218 68.868 -0.738 0.000 0.902 53 T HN 0.246 nan 8.240 nan 0.000 0.500 54 L N 4.292 125.426 121.223 -0.148 0.000 2.367 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 54 L C 0.576 177.456 176.870 0.016 0.000 1.129 54 L CA -0.003 54.814 54.840 -0.039 0.000 0.839 54 L CB 0.425 42.490 42.059 0.011 0.000 1.133 54 L HN 0.482 nan 8.230 nan 0.000 0.453 55 K N 2.561 123.021 120.400 0.101 0.000 2.401 55 K HA 0.126 4.446 4.320 -0.000 0.000 0.278 55 K C -0.137 176.521 176.600 0.096 0.000 1.018 55 K CA -0.210 56.185 56.287 0.181 0.000 0.981 55 K CB 0.471 33.063 32.500 0.155 0.000 0.933 55 K HN 0.812 nan 8.250 nan 0.000 0.477 56 T N 1.072 115.683 114.554 0.095 0.000 2.946 56 T HA 0.191 4.541 4.350 -0.000 0.000 0.311 56 T C 1.158 175.887 174.700 0.049 0.000 1.063 56 T CA 0.176 62.313 62.100 0.063 0.000 1.139 56 T CB 0.739 69.640 68.868 0.056 0.000 0.994 56 T HN 0.884 nan 8.240 nan 0.000 0.547 57 G N 1.522 110.349 108.800 0.045 0.000 2.284 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.247 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.247 57 G C 0.178 175.107 174.900 0.048 0.000 1.012 57 G CA -0.104 45.022 45.100 0.043 0.000 0.618 57 G HN 1.127 nan 8.290 nan 0.000 0.521 58 V N 3.346 123.286 119.914 0.044 0.000 2.572 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 58 V C -1.128 175.039 176.094 0.121 0.000 1.039 58 V CA -0.800 61.526 62.300 0.043 0.000 1.055 58 V CB 0.964 32.778 31.823 -0.016 0.000 0.969 58 V HN 0.223 nan 8.190 nan 0.000 0.482 59 P HA 0.060 nan 4.420 nan 0.000 0.267 59 P C 0.791 178.224 177.300 0.221 0.000 1.200 59 P CA 0.025 63.257 63.100 0.220 0.000 0.772 59 P CB 0.483 32.351 31.700 0.280 0.000 0.855 60 S N 2.786 118.546 115.700 0.099 0.000 2.515 60 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 60 S C 1.480 176.079 174.600 -0.002 0.000 0.987 60 S CA 0.330 58.562 58.200 0.053 0.000 0.936 60 S CB -0.677 62.534 63.200 0.019 0.000 0.766 60 S HN 0.558 nan 8.310 nan 0.000 0.528 61 R N -0.001 120.458 120.500 -0.068 0.000 2.235 61 R HA 0.126 4.466 4.340 -0.000 0.000 0.213 61 R C -0.427 175.650 176.300 -0.372 0.000 1.059 61 R CA 0.298 56.255 56.100 -0.240 0.000 0.997 61 R CB -0.570 29.529 30.300 -0.333 0.000 0.884 61 R HN 0.415 nan 8.270 nan 0.000 0.462 62 F N 2.109 122.008 119.950 -0.085 0.000 2.410 62 F HA 0.277 4.804 4.527 0.000 0.000 0.348 62 F C 0.496 176.233 175.800 -0.104 0.000 1.106 62 F CA -0.248 57.684 58.000 -0.114 0.000 1.163 62 F CB 1.557 40.513 39.000 -0.074 0.000 1.129 62 F HN 0.091 nan 8.300 nan 0.000 0.516 63 S N 1.535 117.246 115.700 0.017 0.000 2.556 63 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 63 S C -0.776 173.792 174.600 -0.054 0.000 1.135 63 S CA -0.798 57.394 58.200 -0.013 0.000 0.858 63 S CB 1.782 64.957 63.200 -0.040 0.000 1.114 63 S HN 0.952 nan 8.310 nan 0.000 0.468 64 G N 0.414 109.218 108.800 0.005 0.000 2.571 64 G HA2 0.753 4.712 3.960 -0.000 0.000 0.304 64 G HA3 0.753 4.712 3.960 -0.000 0.000 0.304 64 G C -0.781 174.186 174.900 0.110 0.000 1.314 64 G CA -0.430 44.713 45.100 0.072 0.000 0.975 64 G HN 1.581 nan 8.290 nan 0.000 0.485 65 S N -0.757 115.042 115.700 0.164 0.000 2.671 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.277 65 S C -0.037 174.661 174.600 0.164 0.000 1.165 65 S CA -0.125 58.145 58.200 0.118 0.000 0.822 65 S CB 1.733 64.953 63.200 0.034 0.000 1.150 65 S HN 2.647 nan 8.310 nan 0.000 0.479 66 G N -0.114 108.692 108.800 0.011 0.000 2.459 66 G HA2 0.460 4.420 3.960 -0.000 0.000 0.685 66 G HA3 0.460 4.420 3.960 -0.000 0.000 0.685 66 G C -0.616 174.092 174.900 -0.320 0.000 1.303 66 G CA -0.032 44.916 45.100 -0.253 0.000 0.907 66 G HN 2.339 nan 8.290 nan 0.000 0.632 67 S N -0.887 114.435 115.700 -0.631 0.000 2.587 67 S HA 0.976 5.446 4.470 -0.000 0.000 0.269 67 S C 1.035 175.382 174.600 -0.421 0.000 1.154 67 S CA 0.709 58.697 58.200 -0.354 0.000 0.824 67 S CB 1.321 64.438 63.200 -0.138 0.000 1.118 67 S HN 3.112 nan 8.310 nan 0.000 0.462 68 G N 1.556 110.295 108.800 -0.102 0.000 2.950 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.299 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.299 68 G C 0.857 175.770 174.900 0.021 0.000 1.310 68 G CA 1.454 46.523 45.100 -0.051 0.000 0.994 68 G HN 2.277 nan 8.290 nan 0.000 0.575 69 T N -1.920 112.574 114.554 -0.100 0.000 3.004 69 T HA 0.519 4.869 4.350 -0.000 0.000 0.266 69 T C 0.169 174.850 174.700 -0.031 0.000 0.986 69 T CA 1.029 63.147 62.100 0.030 0.000 0.902 69 T CB 0.917 69.792 68.868 0.013 0.000 1.118 69 T HN 0.505 nan 8.240 nan 0.000 0.522 70 E N 1.074 121.038 120.200 -0.393 0.000 2.191 70 E HA 0.621 4.971 4.350 -0.000 0.000 0.263 70 E C -1.604 174.647 176.600 -0.582 0.000 0.881 70 E CA -0.569 55.665 56.400 -0.277 0.000 0.757 70 E CB 1.769 31.368 29.700 -0.168 0.000 1.147 70 E HN 0.355 nan 8.360 nan 0.000 0.414 71 F N 0.154 120.176 119.950 0.120 0.000 2.576 71 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 71 F C 0.239 176.230 175.800 0.318 0.000 1.078 71 F CA -0.607 57.517 58.000 0.207 0.000 0.921 71 F CB 2.445 41.570 39.000 0.209 0.000 1.232 71 F HN 0.003 nan 8.300 nan 0.000 0.459 72 T N 2.965 117.809 114.554 0.483 0.000 2.916 72 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 72 T C -1.714 172.993 174.700 0.011 0.000 1.031 72 T CA -0.477 61.765 62.100 0.237 0.000 0.993 72 T CB 1.832 70.745 68.868 0.074 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 3.125 124.056 121.223 -0.488 0.000 2.296 73 L HA 0.724 5.064 4.340 -0.000 0.000 0.286 73 L C -0.446 176.139 176.870 -0.475 0.000 1.023 73 L CA 0.205 54.540 54.840 -0.843 0.000 0.812 73 L CB 1.432 42.414 42.059 -1.795 0.000 1.223 73 L HN 0.630 nan 8.230 nan 0.000 0.421 74 T N 6.451 120.807 114.554 -0.330 0.000 2.797 74 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 74 T C -0.219 174.296 174.700 -0.308 0.000 0.991 74 T CA -0.122 61.818 62.100 -0.267 0.000 0.979 74 T CB 0.891 69.651 68.868 -0.180 0.000 0.943 74 T HN 0.426 nan 8.240 nan 0.000 0.444 75 I N 2.597 122.946 120.570 -0.368 0.000 2.354 75 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 75 I C 0.156 176.049 176.117 -0.374 0.000 1.007 75 I CA -0.587 60.414 61.300 -0.497 0.000 1.167 75 I CB 1.468 39.102 38.000 -0.611 0.000 1.320 75 I HN 0.506 nan 8.210 nan 0.000 0.458 76 S N 5.111 120.609 115.700 -0.337 0.000 2.835 76 S HA 0.538 5.008 4.470 -0.000 0.000 0.286 76 S C 0.581 175.044 174.600 -0.229 0.000 1.194 76 S CA -0.493 57.567 58.200 -0.234 0.000 1.031 76 S CB 0.633 63.727 63.200 -0.177 0.000 1.216 76 S HN 1.040 nan 8.310 nan 0.000 0.502 77 G N 2.898 111.566 108.800 -0.221 0.000 3.043 77 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.239 77 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.239 77 G C -0.406 174.351 174.900 -0.239 0.000 1.042 77 G CA -1.058 43.927 45.100 -0.192 0.000 1.189 77 G HN 0.610 nan 8.290 nan 0.000 0.578 78 L N 0.920 121.986 121.223 -0.262 0.000 2.601 78 L HA 0.115 4.455 4.340 -0.000 0.000 0.277 78 L C 1.237 177.957 176.870 -0.251 0.000 1.219 78 L CA 0.598 55.238 54.840 -0.334 0.000 0.915 78 L CB 0.385 42.202 42.059 -0.403 0.000 1.160 78 L HN 0.534 nan 8.230 nan 0.000 0.494 79 Q N 2.359 122.028 119.800 -0.219 0.000 2.241 79 Q HA 0.245 4.585 4.340 -0.000 0.000 0.262 79 Q C 0.588 176.604 176.000 0.028 0.000 1.014 79 Q CA -0.756 54.985 55.803 -0.104 0.000 0.885 79 Q CB 1.190 29.922 28.738 -0.010 0.000 1.311 79 Q HN 0.443 nan 8.270 nan 0.000 0.461 80 F N 0.665 120.758 119.950 0.238 0.000 2.154 80 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 80 F C 1.849 177.847 175.800 0.329 0.000 1.087 80 F CA 1.664 59.875 58.000 0.353 0.000 1.274 80 F CB -0.011 39.096 39.000 0.178 0.000 1.009 80 F HN 0.687 nan 8.300 nan 0.000 0.485 81 D N -0.097 120.521 120.400 0.364 0.000 2.309 81 D HA -0.150 4.490 4.640 -0.000 0.000 0.212 81 D C 1.345 177.785 176.300 0.234 0.000 0.968 81 D CA 1.104 55.260 54.000 0.261 0.000 0.882 81 D CB -0.185 40.735 40.800 0.200 0.000 0.918 81 D HN 0.165 nan 8.370 nan 0.000 0.503 82 D N -0.892 119.604 120.400 0.159 0.000 2.349 82 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 82 D C -0.120 176.199 176.300 0.032 0.000 1.016 82 D CA 0.063 54.131 54.000 0.114 0.000 0.870 82 D CB -0.157 40.581 40.800 -0.104 0.000 0.917 82 D HN 0.261 nan 8.370 nan 0.000 0.524 83 F N 1.366 121.444 119.950 0.213 0.000 2.466 83 F HA 0.426 4.953 4.527 -0.000 0.000 0.363 83 F C 0.925 176.822 175.800 0.162 0.000 1.109 83 F CA -0.197 57.922 58.000 0.199 0.000 1.161 83 F CB 0.577 39.677 39.000 0.168 0.000 1.117 83 F HN -0.155 nan 8.300 nan 0.000 0.539 84 A N 1.869 124.846 122.820 0.261 0.000 2.456 84 A HA 0.643 4.963 4.320 -0.000 0.000 0.294 84 A C -0.907 176.652 177.584 -0.042 0.000 1.057 84 A CA -0.916 51.144 52.037 0.039 0.000 0.623 84 A CB 0.513 19.421 19.000 -0.153 0.000 1.338 84 A HN 0.333 nan 8.150 nan 0.000 0.464 85 T N 0.869 115.301 114.554 -0.203 0.000 2.875 85 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 85 T C -1.334 173.018 174.700 -0.579 0.000 0.995 85 T CA 0.504 62.457 62.100 -0.244 0.000 1.060 85 T CB 0.161 68.893 68.868 -0.226 0.000 0.967 85 T HN 0.341 nan 8.240 nan 0.000 0.476 86 Y N 1.299 121.523 120.300 -0.127 0.000 2.393 86 Y HA 0.460 5.010 4.550 -0.000 0.000 0.341 86 Y C 0.326 176.237 175.900 0.018 0.000 0.988 86 Y CA -0.867 57.240 58.100 0.010 0.000 1.078 86 Y CB 1.412 39.955 38.460 0.139 0.000 1.203 86 Y HN 0.710 nan 8.280 nan 0.000 0.453 87 H N 0.882 120.267 119.070 0.526 0.000 2.529 87 H HA 0.538 5.094 4.556 -0.000 0.000 0.348 87 H C -0.682 174.941 175.328 0.493 0.000 1.079 87 H CA -1.072 55.246 56.048 0.450 0.000 1.198 87 H CB 1.140 31.097 29.762 0.326 0.000 1.521 87 H HN 0.873 nan 8.280 nan 0.000 0.514 88 c N 2.497 121.283 118.600 0.309 0.000 2.351 88 c HA 0.666 5.236 4.570 -0.000 0.000 0.359 88 c C -0.262 173.840 174.090 0.020 0.000 1.193 88 c CA -0.549 55.631 56.329 -0.249 0.000 2.270 88 c CB 0.903 42.890 42.510 -0.872 0.000 2.369 88 c HN 0.897 nan 8.230 nan 0.000 0.553 89 Q N 1.371 121.091 119.800 -0.134 0.000 2.263 89 Q HA 0.257 4.596 4.340 -0.000 0.000 0.262 89 Q C -1.415 174.489 176.000 -0.159 0.000 0.984 89 Q CA -0.197 55.475 55.803 -0.217 0.000 0.813 89 Q CB 1.229 29.832 28.738 -0.224 0.000 1.299 89 Q HN 1.060 nan 8.270 nan 0.000 0.428 90 H N 4.902 123.798 119.070 -0.290 0.000 2.690 90 H HA 0.246 4.802 4.556 -0.000 0.000 0.314 90 H C -1.535 173.681 175.328 -0.188 0.000 1.069 90 H CA -0.111 55.782 56.048 -0.257 0.000 1.436 90 H CB 0.403 30.032 29.762 -0.222 0.000 1.462 90 H HN 0.620 nan 8.280 nan 0.000 0.511 91 Y N 2.921 122.856 120.300 -0.607 0.000 2.376 91 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 91 Y C -1.133 174.324 175.900 -0.738 0.000 0.965 91 Y CA -0.996 56.756 58.100 -0.580 0.000 1.078 91 Y CB 0.944 39.229 38.460 -0.292 0.000 1.193 91 Y HN 0.654 nan 8.280 nan 0.000 0.452 92 A N 2.357 124.831 122.820 -0.577 0.000 2.347 92 A HA 0.706 5.026 4.320 -0.000 0.000 0.301 92 A C 1.364 178.689 177.584 -0.432 0.000 1.163 92 A CA -0.516 51.197 52.037 -0.540 0.000 0.860 92 A CB 0.467 19.235 19.000 -0.387 0.000 1.367 92 A HN 1.174 nan 8.150 nan 0.000 0.461 93 G N -1.319 107.168 108.800 -0.523 0.000 2.513 93 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 93 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 93 G C 0.603 174.900 174.900 -1.005 0.000 1.160 93 G CA 1.953 46.559 45.100 -0.824 0.000 0.767 93 G HN 0.688 nan 8.290 nan 0.000 0.571 94 Y N 0.014 120.245 120.300 -0.116 0.000 2.738 94 Y HA 0.424 4.974 4.550 -0.000 0.000 0.249 94 Y C 0.638 176.491 175.900 -0.079 0.000 1.157 94 Y CA -0.129 57.921 58.100 -0.084 0.000 1.189 94 Y CB 0.558 38.978 38.460 -0.066 0.000 1.262 94 Y HN 0.328 nan 8.280 nan 0.000 0.554 95 S N -0.120 115.556 115.700 -0.040 0.000 2.615 95 S HA 0.943 5.413 4.470 -0.000 0.000 0.269 95 S C -1.005 173.510 174.600 -0.141 0.000 1.161 95 S CA -0.460 57.709 58.200 -0.051 0.000 0.817 95 S CB 1.965 65.155 63.200 -0.017 0.000 1.131 95 S HN 0.300 nan 8.310 nan 0.000 0.467 96 A N 0.075 122.813 122.820 -0.136 0.000 2.602 96 A HA 0.945 5.265 4.320 -0.000 0.000 0.290 96 A C -0.615 176.847 177.584 -0.204 0.000 1.114 96 A CA -0.426 51.463 52.037 -0.246 0.000 0.683 96 A CB 1.341 20.156 19.000 -0.309 0.000 1.281 96 A HN 1.585 nan 8.150 nan 0.000 0.416 97 T N -0.252 114.123 114.554 -0.298 0.000 2.923 97 T HA 0.679 5.029 4.350 -0.000 0.000 0.311 97 T C -1.772 172.735 174.700 -0.322 0.000 1.183 97 T CA -0.266 61.731 62.100 -0.171 0.000 1.020 97 T CB 0.455 69.320 68.868 -0.004 0.000 1.165 97 T HN 0.523 nan 8.240 nan 0.000 0.482 98 F N 1.474 121.423 119.950 -0.001 0.000 2.507 98 F HA 0.701 5.227 4.527 -0.000 0.000 0.327 98 F C 1.357 177.174 175.800 0.027 0.000 1.068 98 F CA -0.443 57.557 58.000 -0.000 0.000 0.965 98 F CB 1.458 40.429 39.000 -0.049 0.000 1.192 98 F HN 0.758 nan 8.300 nan 0.000 0.476 99 G N 0.304 109.245 108.800 0.236 0.000 2.631 99 G HA2 0.266 4.226 3.960 -0.000 0.000 0.271 99 G HA3 0.266 4.226 3.960 -0.000 0.000 0.271 99 G C 0.023 175.065 174.900 0.237 0.000 1.302 99 G CA -0.421 44.798 45.100 0.197 0.000 1.002 99 G HN 0.654 nan 8.290 nan 0.000 0.519 100 Q N -0.634 119.286 119.800 0.199 0.000 2.403 100 Q HA 0.395 4.735 4.340 -0.000 0.000 0.203 100 Q C 1.048 177.184 176.000 0.226 0.000 0.932 100 Q CA 0.454 56.365 55.803 0.179 0.000 0.945 100 Q CB 0.111 28.927 28.738 0.130 0.000 1.045 100 Q HN 1.323 nan 8.270 nan 0.000 0.511 101 G N -0.321 108.653 108.800 0.290 0.000 2.719 101 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 101 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 101 G C -0.686 174.322 174.900 0.181 0.000 1.201 101 G CA -0.557 44.698 45.100 0.257 0.000 0.768 101 G HN 0.030 nan 8.290 nan 0.000 0.629 102 T N 1.788 116.444 114.554 0.170 0.000 2.815 102 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 102 T C 0.468 175.271 174.700 0.172 0.000 1.000 102 T CA -0.591 61.619 62.100 0.183 0.000 0.958 102 T CB 1.354 70.358 68.868 0.227 0.000 0.944 102 T HN 0.709 nan 8.240 nan 0.000 0.442 103 R N 3.108 123.696 120.500 0.147 0.000 2.216 103 R HA 0.507 4.846 4.340 -0.000 0.000 0.332 103 R C -0.919 175.513 176.300 0.220 0.000 1.056 103 R CA -0.338 55.858 56.100 0.161 0.000 0.901 103 R CB 0.363 30.739 30.300 0.128 0.000 1.039 103 R HN 0.391 nan 8.270 nan 0.000 0.456 104 V N 5.864 125.950 119.914 0.287 0.000 2.370 104 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 104 V C -0.003 176.388 176.094 0.496 0.000 1.029 104 V CA -0.341 62.154 62.300 0.325 0.000 0.870 104 V CB 1.128 33.110 31.823 0.265 0.000 0.984 104 V HN 0.878 nan 8.190 nan 0.000 0.451 105 E N 5.020 125.523 120.200 0.505 0.000 2.378 105 E HA 0.672 5.022 4.350 -0.000 0.000 0.265 105 E C -1.092 175.674 176.600 0.276 0.000 0.932 105 E CA -1.147 55.520 56.400 0.446 0.000 0.795 105 E CB 2.214 32.153 29.700 0.398 0.000 1.296 105 E HN 0.448 nan 8.360 nan 0.000 0.438 106 I N 1.554 122.021 120.570 -0.171 0.000 2.416 106 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 106 I C 0.480 176.539 176.117 -0.097 0.000 1.051 106 I CA -0.318 60.782 61.300 -0.332 0.000 1.375 106 I CB 0.606 38.278 38.000 -0.546 0.000 1.407 106 I HN 0.436 nan 8.210 nan 0.000 0.516 107 K N 6.707 127.078 120.400 -0.047 0.000 2.249 107 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 107 K C -0.328 176.114 176.600 -0.263 0.000 1.033 107 K CA -0.416 55.838 56.287 -0.055 0.000 0.946 107 K CB 0.737 33.266 32.500 0.047 0.000 1.005 107 K HN 0.685 nan 8.250 nan 0.000 0.469 108 R N 0.062 120.250 120.500 -0.521 0.000 2.781 108 R HA 0.319 4.659 4.340 -0.000 0.000 0.268 108 R C -1.068 175.053 176.300 -0.300 0.000 1.047 108 R CA -0.909 54.931 56.100 -0.434 0.000 0.925 108 R CB 0.012 29.990 30.300 -0.537 0.000 1.246 108 R HN 0.561 nan 8.270 nan 0.000 0.456 109 T N -1.045 113.431 114.554 -0.130 0.000 2.900 109 T HA 0.281 4.631 4.350 -0.000 0.000 0.307 109 T C 0.520 175.310 174.700 0.151 0.000 1.065 109 T CA -0.779 61.334 62.100 0.021 0.000 1.105 109 T CB 0.723 69.607 68.868 0.028 0.000 0.979 109 T HN 0.359 nan 8.240 nan 0.000 0.544 110 V N 2.013 122.073 119.914 0.244 0.000 2.617 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 110 V C 0.763 177.021 176.094 0.273 0.000 1.040 110 V CA 0.363 62.862 62.300 0.332 0.000 1.149 110 V CB -0.379 31.576 31.823 0.220 0.000 0.914 110 V HN 1.229 nan 8.190 nan 0.000 0.487 111 A N 5.108 128.142 122.820 0.357 0.000 2.353 111 A HA 0.831 5.151 4.320 -0.000 0.000 0.299 111 A C 0.014 177.739 177.584 0.235 0.000 1.089 111 A CA -0.221 51.963 52.037 0.245 0.000 0.736 111 A CB 1.299 20.416 19.000 0.196 0.000 1.195 111 A HN 1.281 nan 8.150 nan 0.000 0.447 112 A N 4.197 127.107 122.820 0.149 0.000 2.425 112 A HA 0.671 4.991 4.320 -0.000 0.000 0.249 112 A C -2.238 175.337 177.584 -0.015 0.000 1.084 112 A CA -1.204 50.867 52.037 0.055 0.000 0.781 112 A CB -0.395 18.643 19.000 0.064 0.000 1.019 112 A HN 0.598 nan 8.150 nan 0.000 0.490 113 P HA 0.153 nan 4.420 nan 0.000 0.271 113 P C -0.472 176.802 177.300 -0.044 0.000 1.218 113 P CA -0.030 63.058 63.100 -0.021 0.000 0.780 113 P CB 0.718 32.291 31.700 -0.213 0.000 0.901 114 S N 1.144 116.847 115.700 0.005 0.000 2.475 114 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 114 S C 0.108 174.528 174.600 -0.299 0.000 1.198 114 S CA -0.563 57.545 58.200 -0.153 0.000 1.063 114 S CB 0.415 63.605 63.200 -0.018 0.000 0.972 114 S HN 0.182 nan 8.310 nan 0.000 0.486 115 V N 4.828 124.421 119.914 -0.535 0.000 2.435 115 V HA 0.578 4.698 4.120 -0.000 0.000 0.290 115 V C -0.865 174.796 176.094 -0.722 0.000 1.030 115 V CA -0.558 61.490 62.300 -0.421 0.000 0.881 115 V CB 0.572 32.234 31.823 -0.269 0.000 0.983 115 V HN 0.764 nan 8.190 nan 0.000 0.445 116 F N 4.303 124.209 119.950 -0.073 0.000 2.556 116 F HA 0.637 5.164 4.527 -0.000 0.000 0.314 116 F C -0.190 175.457 175.800 -0.255 0.000 1.106 116 F CA -0.615 57.254 58.000 -0.218 0.000 0.911 116 F CB 1.934 40.745 39.000 -0.315 0.000 1.190 116 F HN 0.318 nan 8.300 nan 0.000 0.448 117 I N 2.848 123.341 120.570 -0.127 0.000 2.460 117 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 117 I C -1.602 174.353 176.117 -0.269 0.000 0.989 117 I CA -0.660 60.644 61.300 0.007 0.000 1.173 117 I CB 1.142 39.282 38.000 0.232 0.000 1.338 117 I HN 0.455 nan 8.210 nan 0.000 0.456 118 F N 7.871 127.946 119.950 0.207 0.000 2.493 118 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 118 F C -2.055 173.710 175.800 -0.059 0.000 1.126 118 F CA -2.108 55.907 58.000 0.025 0.000 0.937 118 F CB 1.274 40.291 39.000 0.029 0.000 1.146 118 F HN 0.294 nan 8.300 nan 0.000 0.442 119 P HA 0.110 nan 4.420 nan 0.000 0.274 119 P C -2.645 174.583 177.300 -0.120 0.000 1.264 119 P CA -1.206 61.642 63.100 -0.421 0.000 0.795 119 P CB -0.270 30.950 31.700 -0.800 0.000 1.064 120 P HA 0.024 nan 4.420 nan 0.000 0.276 120 P C 0.283 177.490 177.300 -0.155 0.000 1.230 120 P CA 0.172 63.148 63.100 -0.207 0.000 0.776 120 P CB 0.246 31.704 31.700 -0.403 0.000 0.888 121 S N 2.055 117.686 115.700 -0.116 0.000 2.580 121 S HA 0.001 4.471 4.470 -0.000 0.000 0.266 121 S C 0.876 175.428 174.600 -0.081 0.000 1.354 121 S CA 0.132 58.281 58.200 -0.086 0.000 1.008 121 S CB 0.153 63.308 63.200 -0.075 0.000 0.898 121 S HN 0.320 nan 8.310 nan 0.000 0.555 122 D N 0.798 121.166 120.400 -0.052 0.000 2.084 122 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 122 D C 1.955 178.231 176.300 -0.040 0.000 0.985 122 D CA 1.375 55.353 54.000 -0.036 0.000 0.826 122 D CB -0.463 40.326 40.800 -0.018 0.000 0.978 122 D HN 0.753 nan 8.370 nan 0.000 0.456 123 E N 0.461 120.637 120.200 -0.040 0.000 2.113 123 E HA -0.306 4.044 4.350 -0.000 0.000 0.210 123 E C 1.986 178.560 176.600 -0.044 0.000 1.040 123 E CA 1.476 57.853 56.400 -0.038 0.000 0.847 123 E CB -0.130 29.547 29.700 -0.040 0.000 0.755 123 E HN 0.382 nan 8.360 nan 0.000 0.459 124 Q N 0.057 119.821 119.800 -0.060 0.000 2.050 124 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 124 Q C 2.470 178.426 176.000 -0.072 0.000 0.980 124 Q CA 1.015 56.776 55.803 -0.070 0.000 0.840 124 Q CB -0.122 28.562 28.738 -0.091 0.000 0.898 124 Q HN 0.196 nan 8.270 nan 0.000 0.424 125 L N 1.130 122.302 121.223 -0.084 0.000 2.187 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 125 L C 2.178 179.029 176.870 -0.033 0.000 1.100 125 L CA 1.542 56.336 54.840 -0.076 0.000 0.765 125 L CB -0.215 41.802 42.059 -0.070 0.000 0.904 125 L HN 0.064 nan 8.230 nan 0.000 0.437 126 K N -0.976 119.407 120.400 -0.027 0.000 2.288 126 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 126 K C 2.174 178.764 176.600 -0.015 0.000 1.048 126 K CA 1.164 57.443 56.287 -0.014 0.000 0.956 126 K CB -0.119 32.373 32.500 -0.014 0.000 0.746 126 K HN 0.483 nan 8.250 nan 0.000 0.461 127 S N -1.981 113.704 115.700 -0.024 0.000 2.496 127 S HA 0.146 4.616 4.470 -0.000 0.000 0.224 127 S C 1.433 176.022 174.600 -0.019 0.000 0.996 127 S CA 0.571 58.758 58.200 -0.022 0.000 0.927 127 S CB 0.297 63.480 63.200 -0.028 0.000 0.774 127 S HN 0.417 nan 8.310 nan 0.000 0.524 128 G N -0.271 108.517 108.800 -0.020 0.000 2.211 128 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.201 128 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.201 128 G C 0.071 174.959 174.900 -0.021 0.000 0.997 128 G CA -0.029 45.063 45.100 -0.012 0.000 0.652 128 G HN 0.678 nan 8.290 nan 0.000 0.500 129 T N 0.512 115.039 114.554 -0.044 0.000 2.863 129 T HA 0.780 5.130 4.350 -0.000 0.000 0.285 129 T C -0.240 174.385 174.700 -0.127 0.000 1.009 129 T CA 0.314 62.375 62.100 -0.065 0.000 0.989 129 T CB 2.124 70.957 68.868 -0.058 0.000 1.004 129 T HN 1.442 nan 8.240 nan 0.000 0.455 130 A N 2.047 124.760 122.820 -0.177 0.000 2.319 130 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 130 A C -0.235 177.184 177.584 -0.276 0.000 1.152 130 A CA -0.754 51.069 52.037 -0.356 0.000 0.783 130 A CB 0.859 19.419 19.000 -0.732 0.000 1.184 130 A HN 0.691 nan 8.150 nan 0.000 0.474 131 S N 1.195 116.751 115.700 -0.241 0.000 2.449 131 S HA 0.617 5.087 4.470 -0.000 0.000 0.310 131 S C -0.136 174.374 174.600 -0.150 0.000 1.096 131 S CA -0.607 57.492 58.200 -0.169 0.000 1.095 131 S CB 1.432 64.565 63.200 -0.112 0.000 1.007 131 S HN 1.546 nan 8.310 nan 0.000 0.474 132 V N 1.106 120.942 119.914 -0.130 0.000 2.448 132 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 132 V C -0.609 175.535 176.094 0.083 0.000 1.025 132 V CA -0.646 61.659 62.300 0.008 0.000 0.859 132 V CB 1.175 33.049 31.823 0.086 0.000 0.988 132 V HN 0.562 nan 8.190 nan 0.000 0.431 133 V N 4.873 124.978 119.914 0.318 0.000 2.513 133 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 133 V C 0.111 176.610 176.094 0.676 0.000 1.035 133 V CA -0.333 62.232 62.300 0.442 0.000 0.889 133 V CB 1.567 33.571 31.823 0.303 0.000 0.988 133 V HN 1.195 nan 8.190 nan 0.000 0.440 134 c N 6.666 125.680 118.600 0.690 0.000 2.417 134 c HA 0.837 5.407 4.570 -0.000 0.000 0.324 134 c C -0.661 173.643 174.090 0.358 0.000 1.240 134 c CA -0.600 55.988 56.329 0.432 0.000 1.632 134 c CB 0.651 43.214 42.510 0.088 0.000 2.241 134 c HN 0.867 nan 8.230 nan 0.000 0.499 135 L N 6.402 127.833 121.223 0.347 0.000 2.333 135 L HA 0.776 5.116 4.340 -0.000 0.000 0.280 135 L C -1.391 175.653 176.870 0.289 0.000 1.004 135 L CA -0.190 54.871 54.840 0.368 0.000 0.820 135 L CB 1.454 43.824 42.059 0.518 0.000 1.247 135 L HN 0.589 nan 8.230 nan 0.000 0.416 136 L N 5.034 126.414 121.223 0.262 0.000 2.295 136 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 136 L C -0.385 176.741 176.870 0.426 0.000 1.018 136 L CA -0.075 54.902 54.840 0.229 0.000 0.841 136 L CB 0.850 42.941 42.059 0.053 0.000 1.218 136 L HN 0.641 nan 8.230 nan 0.000 0.424 137 N N 2.898 121.819 118.700 0.369 0.000 2.419 137 N HA 0.338 5.078 4.740 -0.000 0.000 0.277 137 N C -0.486 175.184 175.510 0.267 0.000 1.006 137 N CA -0.145 53.102 53.050 0.329 0.000 0.923 137 N CB 0.540 39.258 38.487 0.385 0.000 1.140 137 N HN 0.382 nan 8.380 nan 0.000 0.488 138 N N 1.692 120.472 118.700 0.132 0.000 2.681 138 N HA -0.211 4.529 4.740 -0.000 0.000 0.259 138 N C -1.448 174.117 175.510 0.091 0.000 1.066 138 N CA 0.871 53.942 53.050 0.034 0.000 0.717 138 N CB -1.601 36.922 38.487 0.059 0.000 0.885 138 N HN 0.496 nan 8.380 nan 0.000 0.547 139 F N -1.448 118.545 119.950 0.071 0.000 2.541 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.331 139 F C -0.199 175.764 175.800 0.272 0.000 1.057 139 F CA -1.361 56.649 58.000 0.018 0.000 0.975 139 F CB 1.362 40.173 39.000 -0.316 0.000 1.246 139 F HN 0.058 nan 8.300 nan 0.000 0.484 140 Y N 1.980 122.530 120.300 0.417 0.000 2.480 140 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 140 Y C -2.939 173.282 175.900 0.536 0.000 1.127 140 Y CA -2.192 56.185 58.100 0.461 0.000 1.037 140 Y CB 2.290 40.895 38.460 0.242 0.000 1.320 140 Y HN 0.506 nan 8.280 nan 0.000 0.446 141 P HA 0.189 nan 4.420 nan 0.000 0.302 141 P C 0.099 177.403 177.300 0.007 0.000 1.301 141 P CA 0.045 62.700 63.100 -0.741 0.000 0.745 141 P CB 1.091 32.428 31.700 -0.604 0.000 1.331 142 R N -0.441 119.916 120.500 -0.238 0.000 2.115 142 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 142 R C 0.519 176.855 176.300 0.060 0.000 1.100 142 R CA 0.749 56.654 56.100 -0.325 0.000 0.980 142 R CB -0.132 29.687 30.300 -0.801 0.000 0.875 142 R HN 0.510 nan 8.270 nan 0.000 0.445 143 E N 1.062 121.257 120.200 -0.009 0.000 2.299 143 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 143 E C -1.031 175.583 176.600 0.024 0.000 1.043 143 E CA 0.045 56.439 56.400 -0.010 0.000 0.895 143 E CB 1.284 30.948 29.700 -0.060 0.000 1.011 143 E HN 0.242 nan 8.360 nan 0.000 0.432 144 A N 3.512 126.317 122.820 -0.025 0.000 2.486 144 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 144 A C -0.773 176.749 177.584 -0.104 0.000 1.048 144 A CA -0.918 51.045 52.037 -0.124 0.000 0.696 144 A CB 1.704 20.411 19.000 -0.488 0.000 1.278 144 A HN 0.472 nan 8.150 nan 0.000 0.405 145 K N 1.805 122.142 120.400 -0.105 0.000 2.323 145 K HA 0.629 4.949 4.320 -0.000 0.000 0.259 145 K C -1.545 174.987 176.600 -0.113 0.000 0.947 145 K CA -0.383 55.855 56.287 -0.081 0.000 0.819 145 K CB 1.688 34.152 32.500 -0.060 0.000 1.109 145 K HN 0.479 nan 8.250 nan 0.000 0.429 146 V N 4.641 124.495 119.914 -0.101 0.000 2.417 146 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 146 V C -0.479 175.532 176.094 -0.137 0.000 1.024 146 V CA -0.715 61.482 62.300 -0.171 0.000 0.861 146 V CB 1.596 33.312 31.823 -0.178 0.000 0.985 146 V HN 0.741 nan 8.190 nan 0.000 0.436 147 Q N 3.336 123.020 119.800 -0.194 0.000 2.330 147 Q HA 0.378 4.718 4.340 -0.000 0.000 0.269 147 Q C -1.525 174.382 176.000 -0.155 0.000 1.022 147 Q CA -0.460 55.287 55.803 -0.094 0.000 0.796 147 Q CB 2.715 31.419 28.738 -0.057 0.000 1.271 147 Q HN 0.722 nan 8.270 nan 0.000 0.450 148 W N 2.704 124.008 121.300 0.007 0.000 2.351 148 W HA 0.338 4.998 4.660 0.000 0.000 0.311 148 W C 0.203 176.709 176.519 -0.022 0.000 1.168 148 W CA -0.346 57.008 57.345 0.015 0.000 1.200 148 W CB 1.074 30.562 29.460 0.047 0.000 1.221 148 W HN 0.135 nan 8.180 nan 0.000 0.519 149 K N 3.005 123.527 120.400 0.204 0.000 2.397 149 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 149 K C -1.416 175.164 176.600 -0.033 0.000 0.932 149 K CA -1.052 55.261 56.287 0.043 0.000 0.795 149 K CB 2.511 34.995 32.500 -0.027 0.000 1.159 149 K HN 0.142 nan 8.250 nan 0.000 0.424 150 V N 3.056 122.863 119.914 -0.178 0.000 2.376 150 V HA 0.093 4.213 4.120 -0.000 0.000 0.287 150 V C -0.348 175.464 176.094 -0.470 0.000 1.015 150 V CA -0.614 61.413 62.300 -0.455 0.000 0.834 150 V CB 1.122 32.624 31.823 -0.535 0.000 1.001 150 V HN 0.841 nan 8.190 nan 0.000 0.428 151 D N 3.774 123.923 120.400 -0.418 0.000 2.708 151 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 151 D C 0.720 176.908 176.300 -0.186 0.000 1.146 151 D CA 1.300 55.140 54.000 -0.266 0.000 0.662 151 D CB -1.100 39.557 40.800 -0.239 0.000 1.059 151 D HN 0.996 nan 8.370 nan 0.000 0.428 152 N N -2.011 116.593 118.700 -0.160 0.000 2.735 152 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 152 N C -0.464 174.985 175.510 -0.101 0.000 1.083 152 N CA 0.892 53.876 53.050 -0.109 0.000 0.703 152 N CB -0.436 38.002 38.487 -0.082 0.000 1.005 152 N HN 0.490 nan 8.380 nan 0.000 0.550 153 A N 0.450 123.193 122.820 -0.130 0.000 2.318 153 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 153 A C -0.172 177.368 177.584 -0.074 0.000 1.159 153 A CA -0.589 51.385 52.037 -0.106 0.000 0.799 153 A CB 0.997 19.911 19.000 -0.143 0.000 1.194 153 A HN 0.258 nan 8.150 nan 0.000 0.479 154 L N 2.264 123.466 121.223 -0.036 0.000 2.455 154 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 154 L C 0.053 176.934 176.870 0.018 0.000 1.174 154 L CA 0.628 55.468 54.840 0.000 0.000 0.869 154 L CB 0.369 42.430 42.059 0.003 0.000 1.130 154 L HN 0.671 nan 8.230 nan 0.000 0.474 155 Q N 3.375 123.216 119.800 0.068 0.000 2.230 155 Q HA 0.497 4.837 4.340 -0.000 0.000 0.248 155 Q C -0.511 175.539 176.000 0.083 0.000 0.915 155 Q CA -0.160 55.690 55.803 0.078 0.000 0.900 155 Q CB 1.599 30.416 28.738 0.133 0.000 1.229 155 Q HN 0.763 nan 8.270 nan 0.000 0.439 156 S N -0.866 114.868 115.700 0.056 0.000 2.572 156 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 156 S C 0.327 174.951 174.600 0.040 0.000 1.150 156 S CA 0.190 58.421 58.200 0.053 0.000 0.944 156 S CB 1.361 64.584 63.200 0.038 0.000 1.071 156 S HN 0.947 nan 8.310 nan 0.000 0.479 157 G N 3.371 112.196 108.800 0.043 0.000 2.143 157 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 157 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 157 G C 0.105 175.016 174.900 0.019 0.000 0.991 157 G CA 0.468 45.586 45.100 0.030 0.000 0.689 157 G HN 1.529 nan 8.290 nan 0.000 0.522 158 N N -0.415 118.292 118.700 0.011 0.000 2.299 158 N HA 0.351 5.091 4.740 -0.000 0.000 0.246 158 N C 0.155 175.628 175.510 -0.061 0.000 1.254 158 N CA 0.567 53.606 53.050 -0.019 0.000 0.879 158 N CB 0.276 38.751 38.487 -0.019 0.000 1.214 158 N HN 0.956 nan 8.380 nan 0.000 0.510 159 S N -0.863 114.824 115.700 -0.023 0.000 2.569 159 S HA 0.620 5.090 4.470 -0.000 0.000 0.280 159 S C -1.057 173.571 174.600 0.047 0.000 1.111 159 S CA -0.692 57.491 58.200 -0.028 0.000 0.887 159 S CB 2.471 65.672 63.200 0.002 0.000 1.095 159 S HN 0.125 nan 8.310 nan 0.000 0.476 160 Q N 0.563 120.399 119.800 0.060 0.000 2.397 160 Q HA 0.550 4.890 4.340 -0.000 0.000 0.275 160 Q C -1.265 174.808 176.000 0.121 0.000 1.090 160 Q CA -0.727 55.123 55.803 0.079 0.000 0.809 160 Q CB 2.710 31.477 28.738 0.048 0.000 1.362 160 Q HN 0.765 nan 8.270 nan 0.000 0.431 161 E N 0.508 120.779 120.200 0.117 0.000 2.277 161 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 161 E C -1.439 175.228 176.600 0.112 0.000 0.901 161 E CA -0.504 55.978 56.400 0.136 0.000 0.782 161 E CB 2.445 32.226 29.700 0.134 0.000 1.228 161 E HN 0.332 nan 8.360 nan 0.000 0.424 162 S N 1.279 117.054 115.700 0.124 0.000 2.548 162 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 162 S C -1.537 173.143 174.600 0.134 0.000 1.129 162 S CA -0.587 57.679 58.200 0.109 0.000 0.931 162 S CB 1.256 64.510 63.200 0.091 0.000 1.068 162 S HN 0.212 nan 8.310 nan 0.000 0.480 163 V N 3.867 123.857 119.914 0.127 0.000 2.656 163 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 163 V C 0.587 176.762 176.094 0.135 0.000 1.051 163 V CA -0.802 61.590 62.300 0.154 0.000 0.893 163 V CB 1.869 33.785 31.823 0.156 0.000 0.999 163 V HN 1.010 nan 8.190 nan 0.000 0.426 164 T N 0.826 115.460 114.554 0.135 0.000 2.828 164 T HA 0.423 4.772 4.350 -0.000 0.000 0.290 164 T C 0.010 174.808 174.700 0.162 0.000 1.019 164 T CA -0.656 61.507 62.100 0.105 0.000 1.031 164 T CB 0.993 69.892 68.868 0.051 0.000 1.001 164 T HN 0.562 nan 8.240 nan 0.000 0.531 165 E N 0.760 121.024 120.200 0.105 0.000 2.392 165 E HA 0.111 4.461 4.350 -0.000 0.000 0.256 165 E C 0.320 176.889 176.600 -0.053 0.000 1.145 165 E CA -0.295 56.170 56.400 0.108 0.000 0.929 165 E CB 0.352 30.093 29.700 0.070 0.000 0.998 165 E HN 0.652 nan 8.360 nan 0.000 0.442 166 Q N 1.079 120.771 119.800 -0.181 0.000 2.269 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.300 166 Q C -0.452 175.384 176.000 -0.274 0.000 1.070 166 Q CA 0.456 55.973 55.803 -0.477 0.000 0.957 166 Q CB 0.269 28.769 28.738 -0.395 0.000 1.131 166 Q HN 0.327 nan 8.270 nan 0.000 0.377 167 D N 0.634 120.860 120.400 -0.290 0.000 2.458 167 D HA -0.053 4.587 4.640 -0.000 0.000 0.243 167 D C 0.982 177.182 176.300 -0.165 0.000 1.146 167 D CA 0.442 54.331 54.000 -0.184 0.000 0.877 167 D CB 0.864 41.566 40.800 -0.163 0.000 1.176 167 D HN 0.505 nan 8.370 nan 0.000 0.461 168 S N 3.196 118.814 115.700 -0.136 0.000 2.419 168 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 168 S C 1.384 175.897 174.600 -0.145 0.000 1.016 168 S CA 0.878 58.989 58.200 -0.149 0.000 0.974 168 S CB -0.078 63.035 63.200 -0.145 0.000 0.786 168 S HN 0.542 nan 8.310 nan 0.000 0.492 169 K N 1.010 121.339 120.400 -0.119 0.000 2.214 169 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 169 K C 1.224 177.767 176.600 -0.094 0.000 1.049 169 K CA 1.094 57.323 56.287 -0.098 0.000 0.978 169 K CB 0.010 32.463 32.500 -0.078 0.000 0.842 169 K HN 0.586 nan 8.250 nan 0.000 0.474 170 D N -1.344 118.992 120.400 -0.108 0.000 2.433 170 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 170 D C -0.096 176.108 176.300 -0.160 0.000 1.114 170 D CA -0.084 53.850 54.000 -0.111 0.000 0.837 170 D CB 0.627 41.379 40.800 -0.081 0.000 0.984 170 D HN -0.125 nan 8.370 nan 0.000 0.505 171 S N -0.806 114.774 115.700 -0.200 0.000 3.476 171 S HA -0.196 4.274 4.470 -0.000 0.000 0.309 171 S C 0.608 175.014 174.600 -0.323 0.000 1.222 171 S CA 1.104 59.138 58.200 -0.276 0.000 0.922 171 S CB -2.641 60.389 63.200 -0.284 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.199 113.189 114.554 -0.276 0.000 2.862 172 T HA 0.715 5.065 4.350 -0.000 0.000 0.276 172 T C -0.196 174.189 174.700 -0.525 0.000 0.974 172 T CA -0.574 61.374 62.100 -0.254 0.000 0.966 172 T CB 0.847 69.641 68.868 -0.123 0.000 1.072 172 T HN 0.187 nan 8.240 nan 0.000 0.538 173 Y N -0.701 119.366 120.300 -0.390 0.000 2.528 173 Y HA 0.636 5.185 4.550 -0.000 0.000 0.335 173 Y C 0.567 175.960 175.900 -0.846 0.000 1.093 173 Y CA -0.854 56.897 58.100 -0.582 0.000 1.134 173 Y CB 2.465 40.500 38.460 -0.708 0.000 1.253 173 Y HN 0.721 nan 8.280 nan 0.000 0.478 174 S N 2.015 117.567 115.700 -0.248 0.000 2.570 174 S HA 0.722 5.191 4.470 -0.000 0.000 0.286 174 S C -1.686 173.048 174.600 0.223 0.000 1.099 174 S CA -0.792 57.404 58.200 -0.007 0.000 0.913 174 S CB 1.828 65.067 63.200 0.065 0.000 1.085 174 S HN 0.572 nan 8.310 nan 0.000 0.480 175 L N 2.277 123.756 121.223 0.426 0.000 2.431 175 L HA 0.769 5.109 4.340 -0.000 0.000 0.266 175 L C -0.934 176.099 176.870 0.272 0.000 0.978 175 L CA -0.254 54.800 54.840 0.357 0.000 0.822 175 L CB 1.969 44.284 42.059 0.427 0.000 1.310 175 L HN 0.780 nan 8.230 nan 0.000 0.409 176 S N 2.076 117.909 115.700 0.221 0.000 2.500 176 S HA 0.708 5.178 4.470 -0.000 0.000 0.301 176 S C -0.776 173.963 174.600 0.233 0.000 1.092 176 S CA -0.590 57.745 58.200 0.224 0.000 1.030 176 S CB 1.810 65.118 63.200 0.179 0.000 1.031 176 S HN 0.638 nan 8.310 nan 0.000 0.483 177 S N 2.043 117.929 115.700 0.311 0.000 2.519 177 S HA 0.668 5.138 4.470 -0.000 0.000 0.309 177 S C -0.843 174.024 174.600 0.446 0.000 1.100 177 S CA -0.426 58.013 58.200 0.398 0.000 1.059 177 S CB 1.093 64.608 63.200 0.526 0.000 1.008 177 S HN 0.811 nan 8.310 nan 0.000 0.478 178 T N 5.227 119.916 114.554 0.225 0.000 2.770 178 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 178 T C -0.711 173.881 174.700 -0.181 0.000 0.988 178 T CA -0.382 61.748 62.100 0.049 0.000 0.957 178 T CB 0.973 69.859 68.868 0.029 0.000 0.930 178 T HN 0.579 nan 8.240 nan 0.000 0.443 179 L N 3.825 124.746 121.223 -0.504 0.000 2.295 179 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 179 L C -0.343 176.345 176.870 -0.303 0.000 1.035 179 L CA 0.179 54.649 54.840 -0.617 0.000 0.806 179 L CB 1.334 42.663 42.059 -1.218 0.000 1.214 179 L HN 0.568 nan 8.230 nan 0.000 0.426 180 T N 6.523 120.968 114.554 -0.181 0.000 2.815 180 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 180 T C -0.627 174.047 174.700 -0.044 0.000 1.000 180 T CA -0.274 61.765 62.100 -0.102 0.000 0.958 180 T CB 0.720 69.544 68.868 -0.075 0.000 0.944 180 T HN 0.422 nan 8.240 nan 0.000 0.442 181 L N 2.249 123.460 121.223 -0.020 0.000 2.388 181 L HA 0.622 4.962 4.340 -0.000 0.000 0.264 181 L C 0.559 177.448 176.870 0.032 0.000 0.998 181 L CA -1.147 53.721 54.840 0.048 0.000 0.817 181 L CB 2.237 44.394 42.059 0.162 0.000 1.338 181 L HN 0.675 nan 8.230 nan 0.000 0.414 182 S N 0.521 116.250 115.700 0.049 0.000 2.562 182 S HA 0.111 4.581 4.470 -0.000 0.000 0.281 182 S C 1.003 175.647 174.600 0.074 0.000 1.333 182 S CA -0.396 57.826 58.200 0.038 0.000 1.052 182 S CB 1.095 64.315 63.200 0.034 0.000 0.884 182 S HN 0.777 nan 8.310 nan 0.000 0.506 183 K N 2.038 122.465 120.400 0.045 0.000 2.127 183 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 183 K C 2.153 178.831 176.600 0.129 0.000 1.050 183 K CA 1.839 58.174 56.287 0.081 0.000 0.929 183 K CB -0.954 31.571 32.500 0.042 0.000 0.715 183 K HN 0.848 nan 8.250 nan 0.000 0.457 184 A N 1.520 124.389 122.820 0.081 0.000 1.845 184 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 184 A C 1.799 179.426 177.584 0.072 0.000 1.195 184 A CA 2.107 54.181 52.037 0.063 0.000 0.616 184 A CB -0.657 18.366 19.000 0.037 0.000 0.832 184 A HN 0.385 nan 8.150 nan 0.000 0.443 185 D N -1.902 118.555 120.400 0.095 0.000 2.144 185 D HA -0.141 4.498 4.640 -0.000 0.000 0.199 185 D C 1.678 178.093 176.300 0.192 0.000 0.984 185 D CA 1.454 55.520 54.000 0.111 0.000 0.834 185 D CB -0.420 40.457 40.800 0.128 0.000 0.955 185 D HN 0.595 nan 8.370 nan 0.000 0.465 186 Y N 1.727 122.097 120.300 0.117 0.000 2.224 186 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 186 Y C 1.752 177.762 175.900 0.182 0.000 1.146 186 Y CA 1.433 59.643 58.100 0.183 0.000 1.182 186 Y CB 0.051 38.542 38.460 0.052 0.000 0.983 186 Y HN -0.044 nan 8.280 nan 0.000 0.524 187 E N -0.377 119.885 120.200 0.103 0.000 2.511 187 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 187 E C 1.528 178.087 176.600 -0.069 0.000 1.066 187 E CA 0.054 56.455 56.400 0.002 0.000 0.871 187 E CB 0.151 29.893 29.700 0.069 0.000 0.863 187 E HN 0.358 nan 8.360 nan 0.000 0.520 188 K N -0.051 120.264 120.400 -0.140 0.000 2.356 188 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 188 K C 0.151 176.481 176.600 -0.451 0.000 1.037 188 K CA 0.513 56.609 56.287 -0.318 0.000 1.014 188 K CB 0.337 32.565 32.500 -0.454 0.000 0.815 188 K HN 0.247 nan 8.250 nan 0.000 0.507 189 H N -0.659 118.377 119.070 -0.056 0.000 2.679 189 H HA 0.222 4.778 4.556 -0.000 0.000 0.367 189 H C 0.871 176.129 175.328 -0.117 0.000 1.162 189 H CA -0.610 55.359 56.048 -0.131 0.000 1.181 189 H CB 2.748 32.347 29.762 -0.271 0.000 1.693 189 H HN -0.244 nan 8.280 nan 0.000 0.538 190 K N 1.143 121.542 120.400 -0.002 0.000 2.025 190 K HA 0.054 4.374 4.320 -0.000 0.000 0.211 190 K C 0.282 176.852 176.600 -0.051 0.000 1.029 190 K CA 0.649 56.926 56.287 -0.017 0.000 0.948 190 K CB 0.192 32.680 32.500 -0.020 0.000 0.768 190 K HN 0.297 nan 8.250 nan 0.000 0.446 191 V N 1.346 121.161 119.914 -0.165 0.000 2.509 191 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 191 V C -1.549 174.294 176.094 -0.419 0.000 1.047 191 V CA -0.630 61.554 62.300 -0.194 0.000 0.952 191 V CB 0.573 32.317 31.823 -0.133 0.000 0.988 191 V HN 0.227 nan 8.190 nan 0.000 0.469 192 Y N 4.495 124.553 120.300 -0.405 0.000 2.364 192 Y HA 0.822 5.371 4.550 -0.000 0.000 0.340 192 Y C 0.363 176.118 175.900 -0.241 0.000 0.975 192 Y CA -0.008 57.881 58.100 -0.351 0.000 1.089 192 Y CB 2.143 40.260 38.460 -0.571 0.000 1.192 192 Y HN 1.021 nan 8.280 nan 0.000 0.454 193 A N 1.795 124.673 122.820 0.097 0.000 2.449 193 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 193 A C -1.551 176.018 177.584 -0.024 0.000 1.048 193 A CA -0.727 51.330 52.037 0.033 0.000 0.708 193 A CB 1.058 20.032 19.000 -0.045 0.000 1.274 193 A HN 0.853 nan 8.150 nan 0.000 0.410 194 c N 1.954 120.402 118.600 -0.254 0.000 2.298 194 c HA 0.701 5.271 4.570 -0.000 0.000 0.323 194 c C -0.187 173.678 174.090 -0.375 0.000 1.284 194 c CA -0.288 55.657 56.329 -0.640 0.000 1.577 194 c CB -0.230 41.815 42.510 -0.774 0.000 2.249 194 c HN 0.873 nan 8.230 nan 0.000 0.497 195 E N 4.602 124.593 120.200 -0.347 0.000 2.129 195 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 195 E C -1.334 175.138 176.600 -0.214 0.000 0.900 195 E CA -0.304 55.964 56.400 -0.220 0.000 0.755 195 E CB 1.540 31.150 29.700 -0.150 0.000 1.117 195 E HN 0.646 nan 8.360 nan 0.000 0.410 196 V N 3.907 123.711 119.914 -0.184 0.000 2.417 196 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 196 V C 0.016 176.036 176.094 -0.124 0.000 1.024 196 V CA -0.547 61.648 62.300 -0.175 0.000 0.861 196 V CB 1.859 33.563 31.823 -0.199 0.000 0.985 196 V HN 0.681 nan 8.190 nan 0.000 0.436 197 T N 4.068 118.557 114.554 -0.107 0.000 2.823 197 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 197 T C -1.050 173.631 174.700 -0.032 0.000 0.998 197 T CA -0.330 61.730 62.100 -0.068 0.000 0.994 197 T CB 0.878 69.706 68.868 -0.068 0.000 0.960 197 T HN 0.920 nan 8.240 nan 0.000 0.448 198 H N 0.574 119.566 119.070 -0.129 0.000 3.068 198 H HA 0.268 4.824 4.556 -0.000 0.000 0.342 198 H C 0.776 176.064 175.328 -0.068 0.000 1.284 198 H CA -0.519 55.452 56.048 -0.129 0.000 1.181 198 H CB 1.478 31.127 29.762 -0.188 0.000 1.898 198 H HN 0.532 nan 8.280 nan 0.000 0.540 199 Q N 2.288 121.646 119.800 -0.737 0.000 2.173 199 Q HA -0.118 4.221 4.340 -0.000 0.000 0.208 199 Q C 1.450 177.376 176.000 -0.124 0.000 0.989 199 Q CA 2.217 57.783 55.803 -0.395 0.000 0.872 199 Q CB -0.415 28.068 28.738 -0.425 0.000 0.909 199 Q HN 0.858 nan 8.270 nan 0.000 0.420 200 G N -0.395 108.465 108.800 0.099 0.000 2.848 200 G HA2 0.057 4.017 3.960 -0.000 0.000 0.208 200 G HA3 0.057 4.017 3.960 -0.000 0.000 0.208 200 G C -0.024 174.959 174.900 0.139 0.000 1.152 200 G CA -0.136 45.098 45.100 0.223 0.000 0.789 200 G HN 0.143 nan 8.290 nan 0.000 0.531 201 L N 1.646 122.931 121.223 0.104 0.000 2.294 201 L HA 0.322 4.662 4.340 -0.000 0.000 0.283 201 L C 1.551 178.426 176.870 0.008 0.000 1.015 201 L CA -0.579 54.287 54.840 0.043 0.000 0.831 201 L CB 1.381 43.459 42.059 0.031 0.000 1.217 201 L HN 0.125 nan 8.230 nan 0.000 0.420 202 S N 0.726 116.428 115.700 0.004 0.000 2.453 202 S HA 0.076 4.546 4.470 -0.000 0.000 0.231 202 S C 0.882 175.473 174.600 -0.015 0.000 1.005 202 S CA 0.281 58.478 58.200 -0.006 0.000 0.949 202 S CB 0.106 63.304 63.200 -0.003 0.000 0.774 202 S HN 0.485 nan 8.310 nan 0.000 0.510 203 S N 2.230 117.919 115.700 -0.018 0.000 2.536 203 S HA 0.602 5.072 4.470 -0.000 0.000 0.287 203 S C -2.910 171.669 174.600 -0.035 0.000 1.101 203 S CA -1.580 56.604 58.200 -0.026 0.000 0.950 203 S CB 1.600 64.785 63.200 -0.026 0.000 1.056 203 S HN 0.203 nan 8.310 nan 0.000 0.481 204 P HA 0.109 nan 4.420 nan 0.000 0.265 204 P C -0.998 176.262 177.300 -0.067 0.000 1.193 204 P CA -0.126 62.940 63.100 -0.058 0.000 0.765 204 P CB 0.353 32.017 31.700 -0.061 0.000 0.823 205 V N 3.952 123.815 119.914 -0.085 0.000 2.435 205 V HA 0.341 4.461 4.120 -0.000 0.000 0.290 205 V C 0.380 176.404 176.094 -0.117 0.000 1.030 205 V CA -0.036 62.206 62.300 -0.096 0.000 0.881 205 V CB 1.842 33.601 31.823 -0.107 0.000 0.983 205 V HN 0.578 nan 8.190 nan 0.000 0.445 206 T N 5.469 119.960 114.554 -0.105 0.000 2.812 206 T HA 0.488 4.838 4.350 -0.000 0.000 0.282 206 T C -0.561 174.081 174.700 -0.098 0.000 0.990 206 T CA -0.827 61.207 62.100 -0.110 0.000 0.960 206 T CB 1.204 70.019 68.868 -0.089 0.000 0.948 206 T HN 0.376 nan 8.240 nan 0.000 0.438 207 K N 2.081 122.417 120.400 -0.106 0.000 2.221 207 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 207 K C -0.457 176.143 176.600 0.001 0.000 0.944 207 K CA -0.641 55.609 56.287 -0.061 0.000 0.823 207 K CB 2.166 34.616 32.500 -0.084 0.000 1.113 207 K HN 0.507 nan 8.250 nan 0.000 0.431 208 S N 1.390 117.122 115.700 0.053 0.000 2.632 208 S HA 0.819 5.289 4.470 -0.000 0.000 0.289 208 S C -1.360 173.375 174.600 0.225 0.000 1.115 208 S CA -0.764 57.484 58.200 0.080 0.000 0.889 208 S CB 0.978 64.184 63.200 0.010 0.000 1.116 208 S HN 0.485 nan 8.310 nan 0.000 0.486 209 F N -0.207 119.820 119.950 0.127 0.000 2.654 209 F HA 0.654 5.181 4.527 -0.000 0.000 0.308 209 F C -1.133 174.762 175.800 0.158 0.000 1.108 209 F CA -1.075 56.999 58.000 0.123 0.000 0.957 209 F CB 0.857 39.931 39.000 0.123 0.000 1.309 209 F HN 0.282 nan 8.300 nan 0.000 0.446 210 N N 2.041 120.904 118.700 0.272 0.000 2.438 210 N HA 0.240 4.980 4.740 -0.000 0.000 0.282 210 N C -0.666 175.039 175.510 0.326 0.000 1.037 210 N CA -0.616 52.544 53.050 0.183 0.000 0.942 210 N CB 1.753 40.314 38.487 0.124 0.000 1.136 210 N HN 0.737 nan 8.380 nan 0.000 0.481 211 R N 1.641 122.291 120.500 0.250 0.000 2.485 211 R HA 0.109 4.449 4.340 -0.000 0.000 0.304 211 R C 0.692 177.110 176.300 0.196 0.000 0.934 211 R CA 0.890 57.133 56.100 0.239 0.000 1.102 211 R CB -0.474 29.845 30.300 0.032 0.000 0.906 211 R HN 0.801 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.934 108.800 0.224 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.190 45.100 0.150 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925