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 3o90_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEXXDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDICVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.769 174.700 0.114 0.000 1.109 2 T CA 0.000 62.127 62.100 0.044 0.000 1.349 2 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3 K N 1.490 121.950 120.400 0.099 0.000 2.312 3 K HA 0.932 5.249 4.320 -0.005 0.000 0.236 3 K C -0.841 175.897 176.600 0.229 0.000 1.079 3 K CA -1.168 55.207 56.287 0.147 0.000 0.900 3 K CB 1.905 34.456 32.500 0.085 0.000 1.297 3 K HN 0.673 nan 8.250 nan 0.000 0.498 4 A N 1.291 124.240 122.820 0.215 0.000 2.343 4 A HA 0.503 4.820 4.320 -0.005 0.000 0.308 4 A C -1.423 176.250 177.584 0.149 0.000 1.092 4 A CA -0.633 51.572 52.037 0.280 0.000 0.751 4 A CB 0.614 19.812 19.000 0.330 0.000 1.203 4 A HN 0.636 nan 8.150 nan 0.000 0.452 5 L N 4.118 125.424 121.223 0.139 0.000 2.275 5 L HA 0.549 4.886 4.340 -0.005 0.000 0.288 5 L C -0.986 175.897 176.870 0.021 0.000 1.046 5 L CA -0.613 54.246 54.840 0.031 0.000 0.805 5 L CB 0.592 42.635 42.059 -0.026 0.000 1.193 5 L HN 0.540 nan 8.230 nan 0.000 0.426 6 I N 4.105 124.646 120.570 -0.048 0.000 2.321 6 I HA 0.249 4.416 4.170 -0.005 0.000 0.291 6 I C 0.151 176.185 176.117 -0.139 0.000 0.998 6 I CA -0.138 61.109 61.300 -0.088 0.000 1.227 6 I CB 1.113 39.027 38.000 -0.144 0.000 1.368 6 I HN 0.529 nan 8.210 nan 0.000 0.466 7 S N 7.624 123.207 115.700 -0.195 0.000 2.448 7 S HA 0.630 5.097 4.470 -0.005 0.000 0.320 7 S C -0.423 174.134 174.600 -0.071 0.000 1.071 7 S CA -0.511 57.590 58.200 -0.165 0.000 1.113 7 S CB 0.100 63.122 63.200 -0.297 0.000 0.972 7 S HN 0.402 nan 8.310 nan 0.000 0.465 8 I N 4.332 124.869 120.570 -0.056 0.000 2.328 8 I HA 0.316 4.484 4.170 -0.005 0.000 0.287 8 I C -0.124 175.945 176.117 -0.081 0.000 1.012 8 I CA -0.436 60.818 61.300 -0.076 0.000 1.195 8 I CB 1.170 39.121 38.000 -0.081 0.000 1.350 8 I HN 0.557 nan 8.210 nan 0.000 0.464 9 D N 3.649 123.975 120.400 -0.123 0.000 2.911 9 D HA -0.290 4.347 4.640 -0.005 0.000 0.227 9 D C -0.182 176.049 176.300 -0.116 0.000 1.164 9 D CA 1.077 54.939 54.000 -0.230 0.000 0.782 9 D CB -1.205 39.221 40.800 -0.624 0.000 1.094 9 D HN 0.494 nan 8.370 nan 0.000 0.425 10 Y N 1.157 121.420 120.300 -0.062 0.000 2.724 10 Y HA 0.251 4.798 4.550 -0.005 0.000 0.354 10 Y C 1.002 176.974 175.900 0.120 0.000 1.270 10 Y CA 0.191 58.310 58.100 0.032 0.000 1.902 10 Y CB -0.267 38.242 38.460 0.082 0.000 1.981 10 Y HN 0.034 nan 8.280 nan 0.000 0.428 11 T N -2.156 112.399 114.554 0.001 0.000 2.938 11 T HA 0.276 4.623 4.350 -0.005 0.000 0.285 11 T C 1.058 175.778 174.700 0.034 0.000 1.028 11 T CA -0.802 61.349 62.100 0.084 0.000 1.005 11 T CB 1.371 70.345 68.868 0.178 0.000 1.157 11 T HN 0.276 nan 8.240 nan 0.000 0.550 12 E N 0.751 121.010 120.200 0.098 0.000 2.058 12 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 12 E C 1.605 178.210 176.600 0.008 0.000 0.997 12 E CA 1.432 57.880 56.400 0.080 0.000 0.801 12 E CB -0.419 29.344 29.700 0.104 0.000 0.746 12 E HN 0.654 nan 8.360 nan 0.000 0.450 13 D N -0.318 120.104 120.400 0.037 0.000 2.218 13 D HA -0.105 4.532 4.640 -0.005 0.000 0.204 13 D C 1.659 177.863 176.300 -0.161 0.000 0.976 13 D CA 0.686 54.661 54.000 -0.042 0.000 0.853 13 D CB -0.237 40.558 40.800 -0.008 0.000 0.939 13 D HN 0.137 nan 8.370 nan 0.000 0.481 14 F N -0.589 119.292 119.950 -0.115 0.000 2.473 14 F HA -0.007 4.517 4.527 -0.005 0.000 0.294 14 F C 2.167 177.820 175.800 -0.245 0.000 1.103 14 F CA 0.336 58.237 58.000 -0.164 0.000 1.442 14 F CB 0.420 39.342 39.000 -0.130 0.000 1.097 14 F HN -0.178 nan 8.300 nan 0.000 0.547 15 V N -1.362 118.445 119.914 -0.177 0.000 2.911 15 V HA 0.349 4.466 4.120 -0.005 0.000 0.237 15 V C 1.089 176.904 176.094 -0.464 0.000 1.156 15 V CA 0.284 62.319 62.300 -0.441 0.000 1.180 15 V CB -0.733 30.542 31.823 -0.913 0.000 0.932 15 V HN 0.046 nan 8.190 nan 0.000 0.483 16 A N 0.786 123.394 122.820 -0.354 0.000 2.483 16 A HA 0.353 4.670 4.320 -0.005 0.000 0.238 16 A C 1.490 179.008 177.584 -0.110 0.000 1.070 16 A CA 0.689 52.622 52.037 -0.173 0.000 0.770 16 A CB -0.387 18.646 19.000 0.054 0.000 1.008 16 A HN 0.601 nan 8.150 nan 0.000 0.497 17 D N 0.720 121.085 120.400 -0.058 0.000 2.158 17 D HA -0.140 4.497 4.640 -0.005 0.000 0.197 17 D C 1.677 177.952 176.300 -0.042 0.000 0.995 17 D CA 2.113 56.085 54.000 -0.047 0.000 0.846 17 D CB -0.459 40.331 40.800 -0.015 0.000 0.941 17 D HN 1.118 nan 8.370 nan 0.000 0.456 18 S N -1.028 114.658 115.700 -0.023 0.000 2.614 18 S HA 0.472 4.939 4.470 -0.005 0.000 0.230 18 S C 1.245 175.825 174.600 -0.034 0.000 0.952 18 S CA 0.146 58.333 58.200 -0.022 0.000 0.949 18 S CB 0.182 63.380 63.200 -0.004 0.000 0.786 18 S HN 0.688 nan 8.310 nan 0.000 0.478 19 G N 0.687 109.453 108.800 -0.058 0.000 2.483 19 G HA2 0.433 4.390 3.960 -0.005 0.000 0.248 19 G HA3 0.433 4.390 3.960 -0.005 0.000 0.248 19 G C 0.859 175.699 174.900 -0.099 0.000 1.248 19 G CA -0.227 44.826 45.100 -0.078 0.000 0.838 19 G HN 0.493 nan 8.290 nan 0.000 0.566 20 K N 0.346 120.688 120.400 -0.097 0.000 2.148 20 K HA 0.341 4.658 4.320 -0.005 0.000 0.204 20 K C 1.513 178.015 176.600 -0.163 0.000 1.050 20 K CA 1.964 58.194 56.287 -0.095 0.000 0.942 20 K CB -0.710 31.760 32.500 -0.050 0.000 0.724 20 K HN 1.758 nan 8.250 nan 0.000 0.446 21 L N 1.913 122.961 121.223 -0.292 0.000 2.625 21 L HA 0.480 4.817 4.340 -0.005 0.000 0.255 21 L C 0.223 176.840 176.870 -0.423 0.000 1.493 21 L CA -0.517 54.070 54.840 -0.421 0.000 0.796 21 L CB -0.271 41.326 42.059 -0.770 0.000 1.064 21 L HN 0.231 nan 8.230 nan 0.000 0.516 22 T N 0.523 114.923 114.554 -0.256 0.000 2.901 22 T HA 0.460 4.807 4.350 -0.005 0.000 0.301 22 T C 1.554 176.140 174.700 -0.189 0.000 1.012 22 T CA 0.562 62.540 62.100 -0.204 0.000 1.135 22 T CB 1.655 70.428 68.868 -0.158 0.000 0.936 22 T HN 0.975 nan 8.240 nan 0.000 0.539 23 A N 2.267 124.997 122.820 -0.150 0.000 2.178 23 A HA 0.567 4.884 4.320 -0.005 0.000 0.211 23 A C 1.574 179.050 177.584 -0.179 0.000 1.157 23 A CA 0.676 52.616 52.037 -0.160 0.000 0.780 23 A CB -0.936 18.017 19.000 -0.079 0.000 0.828 23 A HN 1.494 nan 8.150 nan 0.000 0.476 24 G N -1.168 107.534 108.800 -0.162 0.000 2.498 24 G HA2 0.055 4.012 3.960 -0.005 0.000 0.245 24 G HA3 0.055 4.012 3.960 -0.005 0.000 0.245 24 G C 1.239 176.061 174.900 -0.129 0.000 1.204 24 G CA 0.710 45.724 45.100 -0.144 0.000 0.933 24 G HN 1.349 nan 8.290 nan 0.000 0.574 25 A N 0.773 123.532 122.820 -0.102 0.000 1.908 25 A HA 0.135 4.452 4.320 -0.005 0.000 0.218 25 A C 0.928 178.472 177.584 -0.068 0.000 1.181 25 A CA 3.378 55.371 52.037 -0.073 0.000 0.627 25 A CB -1.469 17.499 19.000 -0.053 0.000 0.818 25 A HN 0.689 nan 8.150 nan 0.000 0.445 26 P HA -0.122 nan 4.420 nan 0.000 0.218 26 P C 1.502 178.769 177.300 -0.055 0.000 1.149 26 P CA 1.871 64.920 63.100 -0.085 0.000 0.817 26 P CB -0.133 31.493 31.700 -0.123 0.000 0.785 27 A N 0.159 122.947 122.820 -0.054 0.000 1.929 27 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 27 A C 2.341 179.950 177.584 0.042 0.000 1.176 27 A CA 1.200 53.242 52.037 0.009 0.000 0.628 27 A CB -1.211 17.757 19.000 -0.055 0.000 0.816 27 A HN 0.166 nan 8.150 nan 0.000 0.444 28 Q N -0.536 119.224 119.800 -0.067 0.000 2.224 28 Q HA -0.021 4.316 4.340 -0.005 0.000 0.203 28 Q C 2.248 178.300 176.000 0.086 0.000 0.970 28 Q CA 1.090 56.868 55.803 -0.043 0.000 0.865 28 Q CB -0.343 28.344 28.738 -0.086 0.000 0.922 28 Q HN 0.679 nan 8.270 nan 0.000 0.445 29 A N 1.360 124.208 122.820 0.046 0.000 2.015 29 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 29 A C 1.992 179.612 177.584 0.059 0.000 1.163 29 A CA 1.043 53.107 52.037 0.045 0.000 0.646 29 A CB -0.673 18.331 19.000 0.007 0.000 0.806 29 A HN 0.557 nan 8.150 nan 0.000 0.448 30 I N -3.811 116.803 120.570 0.074 0.000 3.684 30 I HA 0.130 4.297 4.170 -0.005 0.000 0.304 30 I C 1.827 177.960 176.117 0.026 0.000 1.278 30 I CA 0.880 62.200 61.300 0.033 0.000 1.272 30 I CB -0.066 37.930 38.000 -0.007 0.000 1.029 30 I HN 0.100 nan 8.210 nan 0.000 0.458 31 S N 1.869 117.668 115.700 0.164 0.000 2.374 31 S HA -0.231 4.236 4.470 -0.005 0.000 0.227 31 S C 1.635 176.300 174.600 0.107 0.000 1.037 31 S CA 2.325 60.671 58.200 0.243 0.000 1.024 31 S CB -0.348 63.117 63.200 0.441 0.000 0.861 31 S HN 0.600 nan 8.310 nan 0.000 0.456 32 D N 0.966 121.414 120.400 0.079 0.000 2.097 32 D HA 0.056 4.693 4.640 -0.005 0.000 0.197 32 D C 2.242 178.546 176.300 0.007 0.000 0.984 32 D CA 1.367 55.394 54.000 0.045 0.000 0.826 32 D CB -0.670 40.156 40.800 0.044 0.000 0.973 32 D HN 0.467 nan 8.370 nan 0.000 0.460 33 A N 0.644 123.458 122.820 -0.009 0.000 1.930 33 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 33 A C 2.300 179.841 177.584 -0.072 0.000 1.175 33 A CA 0.687 52.706 52.037 -0.031 0.000 0.627 33 A CB -0.671 18.315 19.000 -0.022 0.000 0.815 33 A HN 0.265 nan 8.150 nan 0.000 0.443 34 I N 0.452 120.949 120.570 -0.123 0.000 2.252 34 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 34 I C 2.617 178.641 176.117 -0.155 0.000 1.102 34 I CA 1.829 63.011 61.300 -0.197 0.000 1.385 34 I CB 0.018 37.763 38.000 -0.426 0.000 1.064 34 I HN 0.460 nan 8.210 nan 0.000 0.414 35 S N -0.113 115.528 115.700 -0.097 0.000 2.414 35 S HA -0.171 4.296 4.470 -0.005 0.000 0.227 35 S C 2.018 176.564 174.600 -0.091 0.000 1.022 35 S CA 0.736 58.893 58.200 -0.071 0.000 0.958 35 S CB -0.318 62.893 63.200 0.019 0.000 0.797 35 S HN 0.419 nan 8.310 nan 0.000 0.493 36 K N 0.983 121.349 120.400 -0.058 0.000 2.025 36 K HA 0.040 4.357 4.320 -0.005 0.000 0.207 36 K C 2.102 178.661 176.600 -0.067 0.000 1.049 36 K CA 1.267 57.528 56.287 -0.043 0.000 0.933 36 K CB -0.441 32.048 32.500 -0.019 0.000 0.714 36 K HN 0.239 nan 8.250 nan 0.000 0.438 37 V N 1.048 120.913 119.914 -0.082 0.000 2.427 37 V HA -0.203 3.914 4.120 -0.005 0.000 0.248 37 V C 1.756 177.776 176.094 -0.123 0.000 1.051 37 V CA 2.321 64.571 62.300 -0.084 0.000 1.048 37 V CB -0.298 31.479 31.823 -0.077 0.000 0.666 37 V HN 0.506 nan 8.190 nan 0.000 0.456 38 T N -0.086 114.350 114.554 -0.197 0.000 2.708 38 T HA -0.174 4.173 4.350 -0.005 0.000 0.266 38 T C 1.982 176.454 174.700 -0.379 0.000 1.037 38 T CA 1.685 63.592 62.100 -0.323 0.000 1.146 38 T CB -0.248 68.345 68.868 -0.459 0.000 0.865 38 T HN 0.465 nan 8.240 nan 0.000 0.435 39 R N 0.293 120.582 120.500 -0.352 0.000 2.081 39 R HA -0.020 4.317 4.340 -0.005 0.000 0.235 39 R C 2.425 178.739 176.300 0.024 0.000 1.131 39 R CA 1.024 57.042 56.100 -0.137 0.000 0.960 39 R CB -0.626 29.663 30.300 -0.017 0.000 0.856 39 R HN 0.240 nan 8.270 nan 0.000 0.436 40 L N 0.849 122.060 121.223 -0.020 0.000 2.017 40 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 40 L C 2.261 179.128 176.870 -0.005 0.000 1.073 40 L CA 2.024 56.861 54.840 -0.005 0.000 0.745 40 L CB -0.669 41.379 42.059 -0.018 0.000 0.894 40 L HN 0.124 nan 8.230 nan 0.000 0.432 41 A N -0.834 121.978 122.820 -0.014 0.000 1.883 41 A HA -0.282 4.035 4.320 -0.005 0.000 0.217 41 A C 2.295 179.900 177.584 0.035 0.000 1.186 41 A CA 1.958 53.994 52.037 -0.003 0.000 0.624 41 A CB -1.297 17.695 19.000 -0.013 0.000 0.822 41 A HN 0.563 nan 8.150 nan 0.000 0.444 42 F N 1.277 121.194 119.950 -0.054 0.000 2.171 42 F HA -0.094 4.430 4.527 -0.005 0.000 0.300 42 F C 2.621 178.397 175.800 -0.040 0.000 1.090 42 F CA 2.327 60.329 58.000 0.003 0.000 1.293 42 F CB -0.646 38.461 39.000 0.178 0.000 1.013 42 F HN 0.362 nan 8.300 nan 0.000 0.486 43 E N 0.735 120.894 120.200 -0.067 0.000 2.150 43 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 43 E C 2.173 178.664 176.600 -0.182 0.000 0.985 43 E CA 1.502 57.810 56.400 -0.153 0.000 0.814 43 E CB -0.892 28.797 29.700 -0.018 0.000 0.752 43 E HN 0.605 nan 8.360 nan 0.000 0.466 44 R N -1.584 118.835 120.500 -0.135 0.000 2.299 44 R HA 0.243 4.580 4.340 -0.005 0.000 0.197 44 R C 1.508 177.710 176.300 -0.164 0.000 0.971 44 R CA 0.518 56.547 56.100 -0.118 0.000 1.030 44 R CB 0.418 30.675 30.300 -0.071 0.000 0.932 44 R HN 0.539 nan 8.270 nan 0.000 0.477 45 G N 1.061 109.712 108.800 -0.249 0.000 2.159 45 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.227 45 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.227 45 G C -0.451 174.246 174.900 -0.338 0.000 0.986 45 G CA -0.235 44.681 45.100 -0.308 0.000 0.651 45 G HN 0.241 nan 8.290 nan 0.000 0.523 46 D N -0.023 120.244 120.400 -0.221 0.000 2.382 46 D HA 0.413 5.050 4.640 -0.005 0.000 0.240 46 D C 0.658 176.862 176.300 -0.159 0.000 1.146 46 D CA 0.229 54.127 54.000 -0.169 0.000 0.897 46 D CB 0.286 41.073 40.800 -0.020 0.000 1.197 46 D HN 0.304 nan 8.370 nan 0.000 0.432 47 Y N 0.499 120.879 120.300 0.134 0.000 2.346 47 Y HA 0.223 4.770 4.550 -0.005 0.000 0.330 47 Y C 0.550 176.510 175.900 0.101 0.000 1.178 47 Y CA -0.525 57.663 58.100 0.147 0.000 1.331 47 Y CB 0.684 39.272 38.460 0.213 0.000 1.253 47 Y HN 0.033 nan 8.280 nan 0.000 0.529 48 I N 4.189 124.857 120.570 0.164 0.000 2.389 48 I HA 0.240 4.407 4.170 -0.005 0.000 0.288 48 I C -1.040 174.984 176.117 -0.155 0.000 0.999 48 I CA -1.225 60.088 61.300 0.021 0.000 1.129 48 I CB 0.635 38.678 38.000 0.072 0.000 1.288 48 I HN 0.477 nan 8.210 nan 0.000 0.444 49 F N 5.804 125.723 119.950 -0.052 0.000 2.382 49 F HA 0.429 4.953 4.527 -0.005 0.000 0.361 49 F C -0.072 175.591 175.800 -0.229 0.000 1.109 49 F CA -0.508 57.470 58.000 -0.037 0.000 1.031 49 F CB 1.031 39.960 39.000 -0.119 0.000 1.234 49 F HN 0.199 nan 8.300 nan 0.000 0.445 50 F N 1.871 121.898 119.950 0.128 0.000 2.438 50 F HA 0.274 4.798 4.527 -0.005 0.000 0.360 50 F C 0.804 176.417 175.800 -0.312 0.000 1.118 50 F CA -0.595 57.328 58.000 -0.128 0.000 1.164 50 F CB 0.775 39.633 39.000 -0.236 0.000 1.131 50 F HN 0.316 nan 8.300 nan 0.000 0.527 51 T N 3.236 117.705 114.554 -0.141 0.000 2.874 51 T HA 0.616 4.963 4.350 -0.005 0.000 0.321 51 T C -0.529 174.023 174.700 -0.247 0.000 1.075 51 T CA -0.754 61.222 62.100 -0.206 0.000 0.966 51 T CB 0.237 69.003 68.868 -0.170 0.000 1.001 51 T HN 0.201 nan 8.240 nan 0.000 0.476 52 I N 2.551 122.908 120.570 -0.355 0.000 2.406 52 I HA 0.367 4.534 4.170 -0.005 0.000 0.290 52 I C 0.266 176.321 176.117 -0.103 0.000 0.999 52 I CA -1.026 60.099 61.300 -0.291 0.000 1.124 52 I CB 1.408 39.069 38.000 -0.565 0.000 1.289 52 I HN 0.682 nan 8.210 nan 0.000 0.441 53 D N 5.254 125.655 120.400 0.002 0.000 2.533 53 D HA 0.285 4.922 4.640 -0.005 0.000 0.236 53 D C -0.304 176.053 176.300 0.095 0.000 1.137 53 D CA 0.496 54.550 54.000 0.092 0.000 0.867 53 D CB 0.763 41.743 40.800 0.299 0.000 1.170 53 D HN 0.707 nan 8.370 nan 0.000 0.474 54 A N 4.967 127.776 122.820 -0.018 0.000 2.385 54 A HA 0.422 4.739 4.320 -0.005 0.000 0.290 54 A C -1.027 176.443 177.584 -0.190 0.000 1.094 54 A CA -0.737 51.295 52.037 -0.008 0.000 0.729 54 A CB 0.985 20.011 19.000 0.043 0.000 1.194 54 A HN 0.677 nan 8.150 nan 0.000 0.442 55 H N 1.302 120.331 119.070 -0.069 0.000 2.469 55 H HA 0.741 5.294 4.556 -0.005 0.000 0.342 55 H C 0.341 175.628 175.328 -0.069 0.000 1.115 55 H CA 0.453 56.417 56.048 -0.141 0.000 1.204 55 H CB 1.955 31.539 29.762 -0.297 0.000 1.492 55 H HN 0.938 nan 8.280 nan 0.000 0.499 60 C N 0.306 119.645 119.300 0.065 0.000 2.533 60 C HA 0.226 4.683 4.460 -0.005 0.000 0.272 60 C C 1.907 176.789 174.990 -0.179 0.000 1.371 60 C CA 0.195 59.142 59.018 -0.118 0.000 1.758 60 C CB -1.290 26.267 27.740 -0.305 0.000 1.972 60 C HN 0.760 nan 8.230 nan 0.000 0.522 61 F N -0.758 119.251 119.950 0.097 0.000 2.732 61 F HA 0.181 4.705 4.527 -0.004 0.000 0.303 61 F C 1.317 177.181 175.800 0.106 0.000 1.110 61 F CA 0.140 58.191 58.000 0.084 0.000 1.355 61 F CB -0.599 38.434 39.000 0.054 0.000 1.081 61 F HN 0.329 nan 8.300 nan 0.000 0.565 62 H N 2.400 121.582 119.070 0.187 0.000 2.803 62 H HA 0.069 4.621 4.556 -0.005 0.000 0.330 62 H C -1.592 173.829 175.328 0.156 0.000 1.057 62 H CA -1.303 54.842 56.048 0.162 0.000 1.458 62 H CB 1.552 31.403 29.762 0.148 0.000 1.470 62 H HN -0.022 nan 8.280 nan 0.000 0.560 63 P HA -0.053 nan 4.420 nan 0.000 0.221 63 P C 0.603 178.094 177.300 0.319 0.000 1.150 63 P CA 1.051 64.254 63.100 0.171 0.000 0.800 63 P CB 0.327 32.056 31.700 0.049 0.000 0.787 64 E N -0.781 119.768 120.200 0.581 0.000 2.502 64 E HA 0.051 4.398 4.350 -0.005 0.000 0.194 64 E C 2.232 179.088 176.600 0.428 0.000 1.062 64 E CA 0.604 57.366 56.400 0.604 0.000 0.867 64 E CB -0.326 29.790 29.700 0.693 0.000 0.888 64 E HN 0.296 nan 8.360 nan 0.000 0.510 65 S N 1.613 117.503 115.700 0.317 0.000 2.402 65 S HA -0.143 4.324 4.470 -0.005 0.000 0.229 65 S C 2.114 176.779 174.600 0.109 0.000 1.021 65 S CA 1.752 60.054 58.200 0.170 0.000 0.974 65 S CB -0.457 62.825 63.200 0.137 0.000 0.800 65 S HN 0.199 nan 8.310 nan 0.000 0.484 66 K N -0.017 120.444 120.400 0.102 0.000 2.387 66 K HA 0.750 5.067 4.320 -0.005 0.000 0.198 66 K C 1.410 178.001 176.600 -0.016 0.000 1.022 66 K CA 0.851 57.160 56.287 0.036 0.000 1.128 66 K CB -1.038 31.480 32.500 0.030 0.000 0.853 66 K HN 1.055 nan 8.250 nan 0.000 0.523 67 L N -1.999 119.206 121.223 -0.030 0.000 2.902 67 L HA 0.704 5.041 4.340 -0.005 0.000 0.254 67 L C 0.329 176.832 176.870 -0.611 0.000 1.115 67 L CA 0.056 54.709 54.840 -0.311 0.000 0.947 67 L CB -0.158 41.701 42.059 -0.334 0.000 1.369 67 L HN 0.260 nan 8.230 nan 0.000 0.538 68 F N 0.489 120.494 119.950 0.091 0.000 2.588 68 F HA 0.748 5.273 4.527 -0.002 0.000 0.310 68 F C -2.268 173.558 175.800 0.044 0.000 1.082 68 F CA -2.851 55.188 58.000 0.066 0.000 0.929 68 F CB 1.564 40.632 39.000 0.113 0.000 1.254 68 F HN -0.099 nan 8.300 nan 0.000 0.455 69 P HA 0.235 nan 4.420 nan 0.000 0.274 69 P C -2.759 174.619 177.300 0.128 0.000 1.237 69 P CA -1.451 61.712 63.100 0.105 0.000 0.793 69 P CB 0.021 31.752 31.700 0.052 0.000 0.977 70 P HA 0.023 nan 4.420 nan 0.000 0.261 70 P C -0.277 176.982 177.300 -0.069 0.000 1.183 70 P CA 1.049 64.085 63.100 -0.106 0.000 0.761 70 P CB -0.142 31.511 31.700 -0.078 0.000 0.785 71 H N 0.860 119.754 119.070 -0.294 0.000 3.037 71 H HA 0.320 4.873 4.556 -0.005 0.000 0.355 71 H C -0.354 174.883 175.328 -0.153 0.000 1.263 71 H CA -0.964 54.941 56.048 -0.239 0.000 1.129 71 H CB 0.713 30.282 29.762 -0.323 0.000 1.861 71 H HN 0.161 nan 8.280 nan 0.000 0.546 72 N N 0.400 119.121 118.700 0.034 0.000 2.714 72 N HA -0.166 4.571 4.740 -0.005 0.000 0.252 72 N C -0.457 175.107 175.510 0.090 0.000 1.014 72 N CA 0.679 53.801 53.050 0.120 0.000 0.735 72 N CB -1.204 37.452 38.487 0.282 0.000 0.924 72 N HN 0.517 nan 8.380 nan 0.000 0.540 73 L N 0.392 121.635 121.223 0.034 0.000 2.426 73 L HA 0.254 4.591 4.340 -0.005 0.000 0.271 73 L C 1.421 178.326 176.870 0.059 0.000 1.169 73 L CA -0.402 54.461 54.840 0.038 0.000 0.836 73 L CB 0.458 42.519 42.059 0.003 0.000 1.112 73 L HN 0.111 nan 8.230 nan 0.000 0.465 74 I N 2.628 123.233 120.570 0.059 0.000 2.683 74 I HA -0.012 4.156 4.170 -0.005 0.000 0.286 74 I C 1.305 177.443 176.117 0.036 0.000 1.175 74 I CA 1.123 62.457 61.300 0.057 0.000 1.429 74 I CB 0.287 38.318 38.000 0.051 0.000 1.371 74 I HN 0.954 nan 8.210 nan 0.000 0.569 75 G N 3.399 112.216 108.800 0.029 0.000 2.176 75 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.253 75 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.253 75 G C 0.279 175.184 174.900 0.009 0.000 0.979 75 G CA 0.269 45.374 45.100 0.009 0.000 0.641 75 G HN 0.785 nan 8.290 nan 0.000 0.530 76 T N -1.795 112.772 114.554 0.023 0.000 2.912 76 T HA 0.660 5.007 4.350 -0.005 0.000 0.280 76 T C 1.725 176.441 174.700 0.027 0.000 0.989 76 T CA 0.764 62.877 62.100 0.021 0.000 0.995 76 T CB 1.561 70.444 68.868 0.025 0.000 1.077 76 T HN 1.026 nan 8.240 nan 0.000 0.531 77 S N -0.370 115.344 115.700 0.023 0.000 2.481 77 S HA 0.093 4.560 4.470 -0.005 0.000 0.231 77 S C 2.204 176.834 174.600 0.051 0.000 0.996 77 S CA 0.444 58.660 58.200 0.028 0.000 0.942 77 S CB -1.048 62.163 63.200 0.020 0.000 0.768 77 S HN 1.022 nan 8.310 nan 0.000 0.520 78 G N 1.693 110.525 108.800 0.054 0.000 2.470 78 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.220 78 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.220 78 G C 1.652 176.620 174.900 0.113 0.000 1.121 78 G CA 0.063 45.205 45.100 0.070 0.000 0.766 78 G HN 0.528 nan 8.290 nan 0.000 0.553 79 R N 0.024 120.600 120.500 0.127 0.000 2.297 79 R HA 0.084 4.421 4.340 -0.005 0.000 0.197 79 R C -0.078 176.358 176.300 0.226 0.000 0.943 79 R CA -0.322 55.895 56.100 0.194 0.000 1.038 79 R CB 0.046 30.477 30.300 0.218 0.000 0.957 79 R HN 0.209 nan 8.270 nan 0.000 0.484 80 N N 1.536 120.322 118.700 0.144 0.000 2.492 80 N HA 0.035 4.772 4.740 -0.005 0.000 0.260 80 N C -0.155 175.443 175.510 0.146 0.000 1.215 80 N CA 0.273 53.395 53.050 0.120 0.000 0.923 80 N CB 0.654 39.178 38.487 0.061 0.000 1.092 80 N HN 0.018 nan 8.380 nan 0.000 0.448 81 L N 2.031 123.338 121.223 0.141 0.000 2.453 81 L HA 0.094 4.431 4.340 -0.005 0.000 0.272 81 L C 0.419 177.398 176.870 0.182 0.000 1.182 81 L CA -0.282 54.658 54.840 0.166 0.000 0.858 81 L CB -0.017 42.114 42.059 0.120 0.000 1.120 81 L HN 0.463 nan 8.230 nan 0.000 0.474 82 Y N 2.845 123.194 120.300 0.081 0.000 2.309 82 Y HA 0.460 5.007 4.550 -0.004 0.000 0.327 82 Y C 0.958 176.967 175.900 0.181 0.000 1.172 82 Y CA 0.966 59.091 58.100 0.041 0.000 1.280 82 Y CB 0.949 39.290 38.460 -0.198 0.000 1.234 82 Y HN 0.804 nan 8.280 nan 0.000 0.512 83 G N 4.702 113.176 108.800 -0.543 0.000 2.539 83 G HA2 -0.422 3.536 3.960 -0.005 0.000 0.256 83 G HA3 -0.422 3.536 3.960 -0.005 0.000 0.256 83 G C 0.428 175.304 174.900 -0.040 0.000 1.233 83 G CA 0.429 45.337 45.100 -0.321 0.000 0.936 83 G HN 0.813 nan 8.290 nan 0.000 0.571 84 D N -0.477 119.950 120.400 0.045 0.000 2.310 84 D HA 0.075 4.712 4.640 -0.005 0.000 0.212 84 D C 2.483 178.886 176.300 0.172 0.000 0.965 84 D CA 1.404 55.458 54.000 0.090 0.000 0.879 84 D CB -0.058 40.793 40.800 0.085 0.000 0.921 84 D HN 0.400 nan 8.370 nan 0.000 0.510 85 L N -0.215 121.133 121.223 0.208 0.000 2.083 85 L HA 0.105 4.442 4.340 -0.005 0.000 0.209 85 L C 2.241 179.284 176.870 0.289 0.000 1.083 85 L CA 1.883 56.901 54.840 0.297 0.000 0.752 85 L CB -0.785 41.483 42.059 0.348 0.000 0.899 85 L HN 0.159 nan 8.230 nan 0.000 0.433 86 G N -0.538 108.374 108.800 0.187 0.000 2.422 86 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.218 86 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.218 86 G C 1.479 176.446 174.900 0.112 0.000 1.140 86 G CA 0.737 45.911 45.100 0.125 0.000 0.775 86 G HN 0.325 nan 8.290 nan 0.000 0.545 87 I N 0.267 120.900 120.570 0.106 0.000 2.252 87 I HA -0.046 4.121 4.170 -0.005 0.000 0.245 87 I C 2.400 178.568 176.117 0.086 0.000 1.102 87 I CA 0.709 62.049 61.300 0.067 0.000 1.385 87 I CB -1.168 36.869 38.000 0.062 0.000 1.064 87 I HN 0.210 nan 8.210 nan 0.000 0.414 88 F N 1.240 121.224 119.950 0.056 0.000 2.134 88 F HA -0.303 4.221 4.527 -0.005 0.000 0.299 88 F C 2.705 178.537 175.800 0.054 0.000 1.097 88 F CA 1.582 59.637 58.000 0.091 0.000 1.264 88 F CB -0.641 38.464 39.000 0.175 0.000 1.001 88 F HN 0.015 nan 8.300 nan 0.000 0.479 89 Y N 1.087 121.342 120.300 -0.075 0.000 2.293 89 Y HA -0.160 4.387 4.550 -0.005 0.000 0.291 89 Y C 2.492 178.228 175.900 -0.273 0.000 1.137 89 Y CA 1.824 59.776 58.100 -0.247 0.000 1.202 89 Y CB -0.589 37.699 38.460 -0.287 0.000 0.990 89 Y HN 0.192 nan 8.280 nan 0.000 0.537 90 Q N -0.139 119.553 119.800 -0.180 0.000 2.124 90 Q HA -0.213 4.124 4.340 -0.005 0.000 0.202 90 Q C 1.955 177.731 176.000 -0.373 0.000 0.977 90 Q CA 2.018 57.674 55.803 -0.244 0.000 0.850 90 Q CB -0.042 28.618 28.738 -0.129 0.000 0.901 90 Q HN 0.638 nan 8.270 nan 0.000 0.429 91 E N -0.635 119.283 120.200 -0.470 0.000 2.033 91 E HA -0.082 4.265 4.350 -0.005 0.000 0.189 91 E C 1.068 177.147 176.600 -0.869 0.000 0.979 91 E CA 0.733 56.717 56.400 -0.693 0.000 0.802 91 E CB 0.236 29.405 29.700 -0.886 0.000 0.763 91 E HN 0.421 nan 8.360 nan 0.000 0.449 92 H N -1.188 117.476 119.070 -0.678 0.000 2.581 92 H HA 0.234 4.787 4.556 -0.005 0.000 0.275 92 H C 1.509 176.426 175.328 -0.685 0.000 1.126 92 H CA 0.397 55.994 56.048 -0.753 0.000 1.097 92 H CB 0.774 29.752 29.762 -1.306 0.000 1.626 92 H HN 0.183 nan 8.280 nan 0.000 0.565 93 G N 1.001 109.390 108.800 -0.685 0.000 2.471 93 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.219 93 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.219 93 G C 1.663 176.285 174.900 -0.462 0.000 1.125 93 G CA 1.021 45.625 45.100 -0.828 0.000 0.775 93 G HN 0.425 nan 8.290 nan 0.000 0.548 94 S N -0.485 115.001 115.700 -0.356 0.000 2.558 94 S HA 0.071 4.538 4.470 -0.005 0.000 0.217 94 S C 0.695 175.204 174.600 -0.151 0.000 0.975 94 S CA -0.190 57.876 58.200 -0.223 0.000 0.912 94 S CB 0.109 63.195 63.200 -0.190 0.000 0.776 94 S HN 0.334 nan 8.310 nan 0.000 0.526 95 D N 2.440 122.763 120.400 -0.130 0.000 2.399 95 D HA 0.051 4.688 4.640 -0.005 0.000 0.241 95 D C 1.201 177.435 176.300 -0.109 0.000 1.133 95 D CA 0.629 54.609 54.000 -0.033 0.000 0.890 95 D CB 1.405 42.283 40.800 0.131 0.000 1.201 95 D HN 0.364 nan 8.370 nan 0.000 0.432 96 S N 3.323 118.983 115.700 -0.067 0.000 2.481 96 S HA -0.064 4.403 4.470 -0.005 0.000 0.231 96 S C 1.435 175.927 174.600 -0.180 0.000 0.996 96 S CA 0.442 58.570 58.200 -0.120 0.000 0.942 96 S CB 0.089 63.291 63.200 0.003 0.000 0.768 96 S HN 0.507 nan 8.310 nan 0.000 0.520 97 R N 0.400 120.881 120.500 -0.033 0.000 2.334 97 R HA 0.331 4.668 4.340 -0.005 0.000 0.216 97 R C -0.744 175.580 176.300 0.040 0.000 0.905 97 R CA 0.005 56.207 56.100 0.169 0.000 1.064 97 R CB 0.601 31.003 30.300 0.170 0.000 1.046 97 R HN 0.271 nan 8.270 nan 0.000 0.508 98 V N 1.625 121.394 119.914 -0.242 0.000 2.417 98 V HA 0.395 4.512 4.120 -0.005 0.000 0.291 98 V C -0.743 175.155 176.094 -0.328 0.000 1.024 98 V CA -0.573 61.669 62.300 -0.097 0.000 0.861 98 V CB 1.305 33.160 31.823 0.054 0.000 0.985 98 V HN -0.033 nan 8.190 nan 0.000 0.436 99 F N 2.961 122.966 119.950 0.092 0.000 2.563 99 F HA 0.557 5.081 4.527 -0.005 0.000 0.316 99 F C -0.440 175.631 175.800 0.453 0.000 1.076 99 F CA -0.712 57.389 58.000 0.168 0.000 0.921 99 F CB 1.979 40.919 39.000 -0.099 0.000 1.209 99 F HN 0.515 nan 8.300 nan 0.000 0.462 100 W N 6.825 128.392 121.300 0.446 0.000 2.538 100 W HA 0.646 5.303 4.660 -0.005 0.000 0.322 100 W C -1.731 174.941 176.519 0.253 0.000 1.028 100 W CA -1.326 56.213 57.345 0.324 0.000 1.228 100 W CB 1.729 31.307 29.460 0.197 0.000 1.356 100 W HN 0.625 nan 8.180 nan 0.000 0.452 101 M N 3.964 123.595 119.600 0.052 0.000 2.395 101 M HA 0.415 4.892 4.480 -0.005 0.000 0.307 101 M C -1.086 175.153 176.300 -0.101 0.000 1.091 101 M CA -0.675 54.672 55.300 0.078 0.000 0.919 101 M CB 2.350 35.003 32.600 0.089 0.000 1.662 101 M HN 0.058 nan 8.290 nan 0.000 0.440 102 D N 3.947 124.380 120.400 0.055 0.000 2.304 102 D HA 0.373 5.010 4.640 -0.005 0.000 0.250 102 D C -0.583 175.702 176.300 -0.024 0.000 1.107 102 D CA 0.039 54.059 54.000 0.033 0.000 0.885 102 D CB 1.372 42.250 40.800 0.129 0.000 1.192 102 D HN 0.675 nan 8.370 nan 0.000 0.436 103 K N 0.283 120.652 120.400 -0.052 0.000 2.395 103 K HA 0.618 4.935 4.320 -0.005 0.000 0.247 103 K C 0.038 176.598 176.600 -0.067 0.000 0.973 103 K CA -0.889 55.360 56.287 -0.064 0.000 0.828 103 K CB 2.471 34.934 32.500 -0.063 0.000 1.272 103 K HN 0.083 nan 8.250 nan 0.000 0.439 104 R N -0.105 120.333 120.500 -0.102 0.000 2.453 104 R HA 0.180 4.517 4.340 -0.005 0.000 0.233 104 R C 0.198 176.465 176.300 -0.056 0.000 0.895 104 R CA -0.097 55.953 56.100 -0.084 0.000 1.028 104 R CB 0.508 30.715 30.300 -0.157 0.000 1.255 104 R HN 0.651 nan 8.270 nan 0.000 0.571 105 H N -1.686 117.308 119.070 -0.127 0.000 2.585 105 H HA 0.143 4.697 4.556 -0.005 0.000 0.338 105 H C 0.307 175.548 175.328 -0.145 0.000 1.295 105 H CA -0.965 54.966 56.048 -0.195 0.000 1.356 105 H CB 0.970 30.689 29.762 -0.071 0.000 1.736 105 H HN -0.124 nan 8.280 nan 0.000 0.629 106 Y N 0.016 120.418 120.300 0.171 0.000 2.163 106 Y HA -0.146 4.400 4.550 -0.006 0.000 0.288 106 Y C 1.817 177.761 175.900 0.073 0.000 1.136 106 Y CA 0.776 58.882 58.100 0.011 0.000 1.147 106 Y CB -0.349 37.913 38.460 -0.329 0.000 0.987 106 Y HN 0.323 nan 8.280 nan 0.000 0.509 107 S N 0.505 116.419 115.700 0.357 0.000 2.549 107 S HA 0.294 4.761 4.470 -0.005 0.000 0.283 107 S C 1.356 176.061 174.600 0.175 0.000 1.320 107 S CA -0.053 58.334 58.200 0.312 0.000 1.058 107 S CB 0.933 64.357 63.200 0.375 0.000 0.882 107 S HN 0.389 nan 8.310 nan 0.000 0.498 108 A N 4.522 127.385 122.820 0.073 0.000 2.172 108 A HA 0.127 4.444 4.320 -0.005 0.000 0.216 108 A C 1.308 178.732 177.584 -0.267 0.000 1.154 108 A CA 0.878 52.826 52.037 -0.148 0.000 0.701 108 A CB -0.565 18.254 19.000 -0.301 0.000 0.789 108 A HN 0.861 nan 8.150 nan 0.000 0.465 109 F N -0.427 119.508 119.950 -0.025 0.000 2.530 109 F HA 0.153 4.677 4.527 -0.005 0.000 0.292 109 F C 1.577 177.375 175.800 -0.004 0.000 1.109 109 F CA 0.669 58.647 58.000 -0.037 0.000 1.450 109 F CB 0.003 38.991 39.000 -0.020 0.000 1.114 109 F HN 0.073 nan 8.300 nan 0.000 0.560 110 S N 0.139 115.965 115.700 0.210 0.000 2.465 110 S HA 0.374 4.841 4.470 -0.005 0.000 0.280 110 S C 1.063 175.677 174.600 0.022 0.000 1.232 110 S CA 0.466 58.765 58.200 0.164 0.000 1.066 110 S CB -0.263 63.117 63.200 0.300 0.000 0.929 110 S HN 0.733 nan 8.310 nan 0.000 0.494 111 G N 3.671 112.474 108.800 0.005 0.000 2.168 111 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.257 111 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.257 111 G C 0.242 175.114 174.900 -0.046 0.000 0.997 111 G CA 0.698 45.766 45.100 -0.054 0.000 0.708 111 G HN 1.271 nan 8.290 nan 0.000 0.520 112 T N -3.098 111.440 114.554 -0.027 0.000 2.927 112 T HA 0.599 4.946 4.350 -0.005 0.000 0.286 112 T C 0.407 175.087 174.700 -0.035 0.000 1.040 112 T CA 0.271 62.344 62.100 -0.045 0.000 1.010 112 T CB 1.995 70.806 68.868 -0.095 0.000 1.177 112 T HN 0.276 nan 8.240 nan 0.000 0.546 113 D N 0.223 120.593 120.400 -0.050 0.000 2.491 113 D HA 0.079 4.716 4.640 -0.005 0.000 0.228 113 D C 1.385 177.607 176.300 -0.129 0.000 1.183 113 D CA -0.496 53.474 54.000 -0.050 0.000 0.827 113 D CB -0.025 40.764 40.800 -0.019 0.000 0.989 113 D HN 0.285 nan 8.370 nan 0.000 0.494 114 L N 1.004 122.093 121.223 -0.223 0.000 2.017 114 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 114 L C 1.679 178.363 176.870 -0.311 0.000 1.073 114 L CA 1.950 56.502 54.840 -0.479 0.000 0.745 114 L CB -0.792 40.765 42.059 -0.836 0.000 0.894 114 L HN -0.001 nan 8.230 nan 0.000 0.432 115 D N -0.733 119.683 120.400 0.027 0.000 2.104 115 D HA -0.217 4.420 4.640 -0.005 0.000 0.194 115 D C 2.206 178.545 176.300 0.065 0.000 0.994 115 D CA 1.794 55.914 54.000 0.200 0.000 0.830 115 D CB -0.147 40.815 40.800 0.270 0.000 0.959 115 D HN 0.472 nan 8.370 nan 0.000 0.452 116 I N 0.111 120.686 120.570 0.008 0.000 2.163 116 I HA -0.266 3.901 4.170 -0.005 0.000 0.243 116 I C 2.527 178.613 176.117 -0.052 0.000 1.085 116 I CA 0.952 62.245 61.300 -0.012 0.000 1.347 116 I CB -0.243 37.751 38.000 -0.010 0.000 1.044 116 I HN 0.021 nan 8.210 nan 0.000 0.408 117 R N 0.630 121.057 120.500 -0.123 0.000 2.096 117 R HA -0.096 4.241 4.340 -0.005 0.000 0.235 117 R C 2.247 178.440 176.300 -0.179 0.000 1.127 117 R CA 1.300 57.297 56.100 -0.172 0.000 0.968 117 R CB -0.799 29.347 30.300 -0.256 0.000 0.861 117 R HN 0.421 nan 8.270 nan 0.000 0.440 118 L N 0.085 121.188 121.223 -0.199 0.000 2.056 118 L HA -0.089 4.248 4.340 -0.005 0.000 0.207 118 L C 2.651 179.537 176.870 0.025 0.000 1.078 118 L CA 1.215 55.994 54.840 -0.102 0.000 0.749 118 L CB -0.345 41.667 42.059 -0.079 0.000 0.901 118 L HN 0.110 nan 8.230 nan 0.000 0.433 119 R N 0.027 120.554 120.500 0.046 0.000 2.115 119 R HA -0.124 4.213 4.340 -0.005 0.000 0.226 119 R C 2.084 178.388 176.300 0.007 0.000 1.100 119 R CA 0.920 57.042 56.100 0.037 0.000 0.980 119 R CB -0.159 30.158 30.300 0.028 0.000 0.875 119 R HN 0.439 nan 8.270 nan 0.000 0.445 120 E N 0.420 120.612 120.200 -0.014 0.000 2.118 120 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 120 E C 1.536 178.129 176.600 -0.012 0.000 0.992 120 E CA 1.148 57.540 56.400 -0.013 0.000 0.804 120 E CB 0.067 29.753 29.700 -0.023 0.000 0.741 120 E HN 0.220 nan 8.360 nan 0.000 0.458 121 R N -0.109 120.363 120.500 -0.047 0.000 2.359 121 R HA 0.184 4.521 4.340 -0.005 0.000 0.231 121 R C -0.158 176.176 176.300 0.058 0.000 0.913 121 R CA -0.161 55.916 56.100 -0.039 0.000 1.075 121 R CB 0.493 30.605 30.300 -0.315 0.000 1.087 121 R HN -0.055 nan 8.270 nan 0.000 0.515 122 R N 0.023 120.553 120.500 0.050 0.000 3.416 122 R HA -0.135 4.202 4.340 -0.005 0.000 0.263 122 R C -0.863 175.500 176.300 0.105 0.000 1.053 122 R CA 0.413 56.552 56.100 0.065 0.000 0.705 122 R CB -2.581 27.754 30.300 0.058 0.000 1.124 122 R HN 0.042 nan 8.270 nan 0.000 0.444 123 V N 1.369 121.367 119.914 0.140 0.000 2.488 123 V HA 0.076 4.193 4.120 -0.005 0.000 0.277 123 V C 1.686 177.925 176.094 0.242 0.000 1.046 123 V CA 0.879 63.301 62.300 0.202 0.000 0.986 123 V CB 1.750 33.698 31.823 0.208 0.000 0.989 123 V HN 0.523 nan 8.190 nan 0.000 0.475 124 S N 2.105 117.919 115.700 0.190 0.000 2.520 124 S HA 0.146 4.613 4.470 -0.005 0.000 0.219 124 S C 0.642 175.381 174.600 0.233 0.000 1.028 124 S CA -0.193 58.097 58.200 0.150 0.000 0.921 124 S CB 0.460 63.689 63.200 0.049 0.000 0.844 124 S HN 0.632 nan 8.310 nan 0.000 0.495 125 T N 3.031 117.710 114.554 0.209 0.000 2.824 125 T HA 0.659 5.006 4.350 -0.005 0.000 0.282 125 T C -0.574 174.195 174.700 0.115 0.000 0.993 125 T CA -0.603 61.590 62.100 0.155 0.000 0.967 125 T CB 1.848 70.770 68.868 0.090 0.000 0.960 125 T HN 0.382 nan 8.240 nan 0.000 0.441 126 V N 1.415 121.366 119.914 0.060 0.000 2.547 126 V HA 0.754 4.871 4.120 -0.005 0.000 0.299 126 V C -0.555 175.527 176.094 -0.020 0.000 1.040 126 V CA -1.029 61.260 62.300 -0.019 0.000 0.913 126 V CB 1.180 32.933 31.823 -0.116 0.000 0.992 126 V HN 0.845 nan 8.190 nan 0.000 0.449 127 I N 4.965 125.518 120.570 -0.027 0.000 2.355 127 I HA 0.448 4.615 4.170 -0.005 0.000 0.288 127 I C -0.446 175.626 176.117 -0.075 0.000 0.999 127 I CA -0.380 60.892 61.300 -0.047 0.000 1.163 127 I CB 1.572 39.554 38.000 -0.030 0.000 1.316 127 I HN 0.458 nan 8.210 nan 0.000 0.454 128 L N 6.522 127.682 121.223 -0.106 0.000 2.282 128 L HA 0.609 4.946 4.340 -0.005 0.000 0.288 128 L C 0.201 177.007 176.870 -0.107 0.000 1.033 128 L CA -0.383 54.384 54.840 -0.122 0.000 0.807 128 L CB 1.538 43.493 42.059 -0.175 0.000 1.209 128 L HN 0.635 nan 8.230 nan 0.000 0.423 129 T N -0.676 113.819 114.554 -0.098 0.000 2.901 129 T HA 0.934 5.281 4.350 -0.005 0.000 0.293 129 T C 0.020 174.675 174.700 -0.075 0.000 1.084 129 T CA -0.119 61.927 62.100 -0.091 0.000 1.008 129 T CB 2.511 71.306 68.868 -0.122 0.000 1.170 129 T HN 1.022 nan 8.240 nan 0.000 0.509 130 G N -0.122 108.640 108.800 -0.063 0.000 2.337 130 G HA2 0.382 4.339 3.960 -0.005 0.000 0.197 130 G HA3 0.382 4.339 3.960 -0.005 0.000 0.197 130 G C -0.836 174.088 174.900 0.040 0.000 1.238 130 G CA 0.086 45.178 45.100 -0.014 0.000 1.119 130 G HN 2.116 nan 8.290 nan 0.000 0.514 131 V N -2.694 117.229 119.914 0.014 0.000 3.007 131 V HA 0.900 5.018 4.120 -0.005 0.000 0.311 131 V C -0.404 175.606 176.094 -0.140 0.000 1.120 131 V CA -1.266 61.025 62.300 -0.015 0.000 0.980 131 V CB 1.730 33.559 31.823 0.011 0.000 1.033 131 V HN 1.072 nan 8.190 nan 0.000 0.429 132 L N 2.234 123.417 121.223 -0.067 0.000 2.343 132 L HA 0.578 4.915 4.340 -0.005 0.000 0.275 132 L C 1.766 178.703 176.870 0.111 0.000 1.056 132 L CA 0.473 55.342 54.840 0.048 0.000 0.804 132 L CB 1.280 43.382 42.059 0.072 0.000 1.203 132 L HN 0.950 nan 8.230 nan 0.000 0.440 133 T N -0.440 114.229 114.554 0.191 0.000 2.720 133 T HA -0.161 4.186 4.350 -0.005 0.000 0.268 133 T C 0.955 175.808 174.700 0.255 0.000 1.037 133 T CA 1.806 64.067 62.100 0.268 0.000 1.144 133 T CB -0.200 68.869 68.868 0.336 0.000 0.864 133 T HN 0.783 nan 8.240 nan 0.000 0.444 134 D N -0.133 120.379 120.400 0.187 0.000 2.339 134 D HA 0.143 4.780 4.640 -0.005 0.000 0.217 134 D C 1.355 177.718 176.300 0.104 0.000 1.050 134 D CA 0.111 54.201 54.000 0.150 0.000 0.856 134 D CB 0.104 40.988 40.800 0.140 0.000 0.922 134 D HN 0.412 nan 8.370 nan 0.000 0.518 135 I N -0.497 120.107 120.570 0.058 0.000 4.786 135 I HA 0.015 4.182 4.170 -0.005 0.000 0.248 135 I C 1.932 177.985 176.117 -0.106 0.000 0.841 135 I CA -0.312 60.907 61.300 -0.136 0.000 2.395 135 I CB -0.364 37.469 38.000 -0.278 0.000 1.493 135 I HN -0.074 nan 8.210 nan 0.000 0.494 136 C N 1.194 120.445 119.300 -0.082 0.000 2.413 136 C HA -0.093 4.364 4.460 -0.005 0.000 0.277 136 C C 2.826 177.878 174.990 0.103 0.000 1.265 136 C CA 0.525 59.560 59.018 0.028 0.000 1.752 136 C CB -0.691 27.046 27.740 -0.004 0.000 1.998 136 C HN 0.413 nan 8.230 nan 0.000 0.489 137 V N 0.656 120.635 119.914 0.108 0.000 2.358 137 V HA -0.170 3.947 4.120 -0.005 0.000 0.246 137 V C 2.330 178.563 176.094 0.231 0.000 1.047 137 V CA 1.868 64.243 62.300 0.126 0.000 1.035 137 V CB -0.746 31.161 31.823 0.140 0.000 0.658 137 V HN 0.509 nan 8.190 nan 0.000 0.452 138 L N -0.268 121.186 121.223 0.384 0.000 2.017 138 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 138 L C 2.476 179.577 176.870 0.385 0.000 1.073 138 L CA 2.079 57.219 54.840 0.500 0.000 0.745 138 L CB -0.928 41.350 42.059 0.364 0.000 0.894 138 L HN 0.395 nan 8.230 nan 0.000 0.432 139 H N -1.352 117.823 119.070 0.174 0.000 2.352 139 H HA -0.148 4.404 4.556 -0.005 0.000 0.299 139 H C 1.947 177.388 175.328 0.188 0.000 1.097 139 H CA 1.713 57.864 56.048 0.172 0.000 1.311 139 H CB -0.112 29.772 29.762 0.203 0.000 1.377 139 H HN 0.422 nan 8.280 nan 0.000 0.504 140 T N 0.724 115.468 114.554 0.316 0.000 2.708 140 T HA -0.138 4.209 4.350 -0.005 0.000 0.266 140 T C 2.340 177.175 174.700 0.225 0.000 1.037 140 T CA 1.048 63.321 62.100 0.289 0.000 1.146 140 T CB -0.401 68.571 68.868 0.173 0.000 0.865 140 T HN 0.433 nan 8.240 nan 0.000 0.435 141 A N 1.026 123.927 122.820 0.135 0.000 1.902 141 A HA -0.027 4.290 4.320 -0.005 0.000 0.217 141 A C 2.292 179.960 177.584 0.141 0.000 1.181 141 A CA 1.257 53.332 52.037 0.063 0.000 0.623 141 A CB -0.774 18.176 19.000 -0.084 0.000 0.818 141 A HN 0.527 nan 8.150 nan 0.000 0.443 142 I N -0.440 120.233 120.570 0.173 0.000 2.252 142 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 142 I C 1.963 178.144 176.117 0.108 0.000 1.102 142 I CA 1.368 62.757 61.300 0.148 0.000 1.385 142 I CB -0.390 37.672 38.000 0.103 0.000 1.064 142 I HN 0.211 nan 8.210 nan 0.000 0.414 143 D N 1.032 121.458 120.400 0.043 0.000 2.104 143 D HA -0.162 4.475 4.640 -0.005 0.000 0.194 143 D C 2.266 178.356 176.300 -0.350 0.000 0.994 143 D CA 1.628 55.554 54.000 -0.124 0.000 0.830 143 D CB -0.156 40.593 40.800 -0.086 0.000 0.959 143 D HN 0.329 nan 8.370 nan 0.000 0.452 144 A N -0.068 122.554 122.820 -0.330 0.000 1.908 144 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 144 A C 2.226 179.836 177.584 0.044 0.000 1.181 144 A CA 1.477 53.380 52.037 -0.223 0.000 0.627 144 A CB -1.142 17.847 19.000 -0.018 0.000 0.818 144 A HN 0.382 nan 8.150 nan 0.000 0.445 145 Y N 1.413 121.693 120.300 -0.035 0.000 2.128 145 Y HA -0.250 4.297 4.550 -0.005 0.000 0.284 145 Y C 2.145 178.018 175.900 -0.045 0.000 1.154 145 Y CA 2.278 60.369 58.100 -0.015 0.000 1.149 145 Y CB -0.230 38.233 38.460 0.006 0.000 0.976 145 Y HN 0.331 nan 8.280 nan 0.000 0.505 146 N N 0.309 119.033 118.700 0.040 0.000 2.309 146 N HA -0.107 4.630 4.740 -0.005 0.000 0.182 146 N C 1.380 176.799 175.510 -0.152 0.000 1.018 146 N CA 1.293 54.308 53.050 -0.058 0.000 0.876 146 N CB -0.285 38.212 38.487 0.018 0.000 0.972 146 N HN 0.426 nan 8.380 nan 0.000 0.434 147 L N -0.497 120.629 121.223 -0.162 0.000 2.611 147 L HA 0.205 4.542 4.340 -0.005 0.000 0.229 147 L C 1.073 177.751 176.870 -0.320 0.000 1.137 147 L CA 0.047 54.775 54.840 -0.187 0.000 0.901 147 L CB -0.150 41.838 42.059 -0.118 0.000 1.098 147 L HN 0.156 nan 8.230 nan 0.000 0.456 148 G N -1.128 107.491 108.800 -0.302 0.000 2.136 148 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.242 148 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.242 148 G C -0.030 174.667 174.900 -0.339 0.000 0.989 148 G CA -0.356 44.535 45.100 -0.348 0.000 0.682 148 G HN 0.278 nan 8.290 nan 0.000 0.522 149 Y N 1.181 121.400 120.300 -0.136 0.000 2.309 149 Y HA 0.409 4.956 4.550 -0.005 0.000 0.327 149 Y C 0.982 176.853 175.900 -0.047 0.000 1.172 149 Y CA -0.512 57.545 58.100 -0.070 0.000 1.280 149 Y CB 0.651 39.088 38.460 -0.039 0.000 1.234 149 Y HN 0.070 nan 8.280 nan 0.000 0.512 150 D N 2.924 123.404 120.400 0.133 0.000 2.372 150 D HA 0.272 4.909 4.640 -0.005 0.000 0.243 150 D C -0.478 175.883 176.300 0.101 0.000 1.121 150 D CA 0.393 54.447 54.000 0.089 0.000 0.898 150 D CB 0.973 41.810 40.800 0.061 0.000 1.202 150 D HN 0.349 nan 8.370 nan 0.000 0.428 151 I N 1.429 122.036 120.570 0.062 0.000 2.465 151 I HA 0.221 4.388 4.170 -0.005 0.000 0.291 151 I C 0.149 176.253 176.117 -0.021 0.000 1.014 151 I CA -0.613 60.697 61.300 0.017 0.000 1.093 151 I CB 1.826 39.828 38.000 0.003 0.000 1.267 151 I HN 0.041 nan 8.210 nan 0.000 0.431 152 E N 6.235 126.407 120.200 -0.045 0.000 2.187 152 E HA 0.548 4.895 4.350 -0.005 0.000 0.268 152 E C -1.150 175.387 176.600 -0.105 0.000 0.896 152 E CA -0.790 55.574 56.400 -0.061 0.000 0.766 152 E CB 2.699 32.376 29.700 -0.038 0.000 1.142 152 E HN 0.313 nan 8.360 nan 0.000 0.408 153 I N 3.080 123.584 120.570 -0.110 0.000 2.382 153 I HA 0.170 4.337 4.170 -0.005 0.000 0.286 153 I C -0.106 175.975 176.117 -0.060 0.000 1.002 153 I CA -0.823 60.400 61.300 -0.129 0.000 1.135 153 I CB 1.436 39.346 38.000 -0.149 0.000 1.288 153 I HN 0.301 nan 8.210 nan 0.000 0.448 154 V N 7.489 127.371 119.914 -0.054 0.000 2.364 154 V HA 0.050 4.167 4.120 -0.005 0.000 0.252 154 V C 1.674 177.772 176.094 0.007 0.000 1.075 154 V CA -0.236 62.046 62.300 -0.029 0.000 1.033 154 V CB 0.199 31.996 31.823 -0.044 0.000 1.116 154 V HN 0.787 nan 8.190 nan 0.000 0.488 155 K N 6.530 126.945 120.400 0.025 0.000 2.044 155 K HA -0.131 4.186 4.320 -0.005 0.000 0.210 155 K C -0.494 176.168 176.600 0.102 0.000 1.049 155 K CA 1.829 58.160 56.287 0.074 0.000 0.927 155 K CB -0.444 32.089 32.500 0.056 0.000 0.713 155 K HN 0.592 nan 8.250 nan 0.000 0.443 156 P HA 0.031 nan 4.420 nan 0.000 0.245 156 P C -0.297 177.012 177.300 0.015 0.000 1.212 156 P CA 0.809 63.934 63.100 0.043 0.000 0.774 156 P CB 0.448 32.162 31.700 0.023 0.000 0.999 157 A N -0.165 122.658 122.820 0.004 0.000 2.606 157 A HA 0.431 4.748 4.320 -0.005 0.000 0.290 157 A C 0.455 178.022 177.584 -0.027 0.000 1.174 157 A CA -0.221 51.786 52.037 -0.049 0.000 0.958 157 A CB 0.023 18.970 19.000 -0.088 0.000 1.194 157 A HN 0.089 nan 8.150 nan 0.000 0.526 158 V N -3.758 116.196 119.914 0.066 0.000 2.823 158 V HA 0.995 5.112 4.120 -0.005 0.000 0.312 158 V C -0.390 175.823 176.094 0.197 0.000 1.072 158 V CA -0.540 61.840 62.300 0.134 0.000 0.937 158 V CB 1.248 33.180 31.823 0.182 0.000 1.013 158 V HN 0.980 nan 8.190 nan 0.000 0.430 159 A N 2.171 125.086 122.820 0.158 0.000 2.549 159 A HA 0.922 5.239 4.320 -0.005 0.000 0.297 159 A C -0.587 177.057 177.584 0.100 0.000 1.061 159 A CA -0.058 52.003 52.037 0.040 0.000 0.690 159 A CB 1.929 20.926 19.000 -0.005 0.000 1.287 159 A HN 1.649 nan 8.150 nan 0.000 0.402 160 S N 0.205 115.932 115.700 0.044 0.000 2.671 160 S HA 0.654 5.121 4.470 -0.005 0.000 0.299 160 S C 0.832 175.395 174.600 -0.061 0.000 1.116 160 S CA -0.581 57.667 58.200 0.079 0.000 0.912 160 S CB 0.880 64.217 63.200 0.228 0.000 1.130 160 S HN 0.577 nan 8.310 nan 0.000 0.501 161 I N 0.818 121.288 120.570 -0.166 0.000 2.233 161 I HA 0.040 4.207 4.170 -0.005 0.000 0.243 161 I C 0.288 176.085 176.117 -0.534 0.000 1.093 161 I CA 0.592 61.578 61.300 -0.522 0.000 1.380 161 I CB 0.056 37.414 38.000 -1.069 0.000 1.067 161 I HN 0.415 nan 8.210 nan 0.000 0.413 162 W N 1.845 123.163 121.300 0.030 0.000 2.478 162 W HA 0.280 4.938 4.660 -0.004 0.000 0.318 162 W C -1.705 174.846 176.519 0.054 0.000 1.062 162 W CA -1.937 55.425 57.345 0.029 0.000 1.210 162 W CB 0.316 29.790 29.460 0.023 0.000 1.325 162 W HN -0.137 nan 8.180 nan 0.000 0.496 163 P HA -0.191 nan 4.420 nan 0.000 0.220 163 P C 0.782 178.215 177.300 0.222 0.000 1.148 163 P CA 1.798 65.011 63.100 0.188 0.000 0.803 163 P CB 0.467 32.241 31.700 0.123 0.000 0.782 164 E N 0.027 120.352 120.200 0.208 0.000 2.072 164 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 164 E C 1.926 178.629 176.600 0.173 0.000 0.985 164 E CA 1.075 57.567 56.400 0.153 0.000 0.801 164 E CB -0.819 28.934 29.700 0.088 0.000 0.750 164 E HN 0.243 nan 8.360 nan 0.000 0.452 165 N N -0.097 118.732 118.700 0.215 0.000 2.171 165 N HA -0.144 4.593 4.740 -0.005 0.000 0.184 165 N C 1.662 177.312 175.510 0.234 0.000 1.021 165 N CA 1.173 54.346 53.050 0.205 0.000 0.854 165 N CB -0.450 38.189 38.487 0.252 0.000 0.994 165 N HN 0.269 nan 8.380 nan 0.000 0.426 166 H N 1.003 120.162 119.070 0.148 0.000 2.352 166 H HA -0.022 4.531 4.556 -0.005 0.000 0.299 166 H C 1.685 177.057 175.328 0.073 0.000 1.097 166 H CA 1.744 57.857 56.048 0.109 0.000 1.311 166 H CB 0.185 30.005 29.762 0.098 0.000 1.377 166 H HN 0.103 nan 8.280 nan 0.000 0.504 167 Q N -0.660 119.194 119.800 0.091 0.000 2.123 167 Q HA -0.108 4.229 4.340 -0.005 0.000 0.199 167 Q C 2.311 178.287 176.000 -0.041 0.000 0.966 167 Q CA 1.117 56.919 55.803 -0.002 0.000 0.845 167 Q CB -0.644 28.134 28.738 0.067 0.000 0.907 167 Q HN 0.537 nan 8.270 nan 0.000 0.439 168 F N 1.477 121.373 119.950 -0.090 0.000 2.095 168 F HA -0.247 4.278 4.527 -0.004 0.000 0.298 168 F C 2.108 177.771 175.800 -0.228 0.000 1.104 168 F CA 1.729 59.657 58.000 -0.121 0.000 1.232 168 F CB -0.293 38.648 39.000 -0.098 0.000 0.987 168 F HN 0.050 nan 8.300 nan 0.000 0.475 169 A N 0.933 123.647 122.820 -0.176 0.000 1.877 169 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 169 A C 2.312 179.235 177.584 -1.101 0.000 1.186 169 A CA 1.841 53.514 52.037 -0.608 0.000 0.620 169 A CB -1.277 17.514 19.000 -0.349 0.000 0.822 169 A HN 0.517 nan 8.150 nan 0.000 0.443 170 L N -0.638 120.219 121.223 -0.611 0.000 2.042 170 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 170 L C 2.849 179.536 176.870 -0.306 0.000 1.076 170 L CA 1.290 55.925 54.840 -0.342 0.000 0.749 170 L CB -0.995 40.930 42.059 -0.222 0.000 0.893 170 L HN 0.513 nan 8.230 nan 0.000 0.432 171 G N -1.372 107.220 108.800 -0.347 0.000 2.418 171 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.217 171 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.217 171 G C 1.327 176.008 174.900 -0.364 0.000 1.158 171 G CA 1.090 46.007 45.100 -0.304 0.000 0.771 171 G HN 0.412 nan 8.290 nan 0.000 0.545 172 H N 0.002 118.662 119.070 -0.684 0.000 2.319 172 H HA -0.062 4.491 4.556 -0.005 0.000 0.299 172 H C 2.313 177.460 175.328 -0.303 0.000 1.092 172 H CA 1.854 57.536 56.048 -0.609 0.000 1.302 172 H CB -0.206 29.069 29.762 -0.812 0.000 1.373 172 H HN 0.301 nan 8.280 nan 0.000 0.497 173 F N 1.017 120.896 119.950 -0.119 0.000 2.069 173 F HA -0.141 4.384 4.527 -0.005 0.000 0.298 173 F C 2.672 178.380 175.800 -0.154 0.000 1.113 173 F CA 1.648 59.581 58.000 -0.112 0.000 1.214 173 F CB -0.945 38.020 39.000 -0.059 0.000 0.978 173 F HN 0.191 nan 8.300 nan 0.000 0.474 174 K N 0.069 120.484 120.400 0.024 0.000 2.001 174 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 174 K C 1.799 178.345 176.600 -0.090 0.000 1.048 174 K CA 1.594 57.859 56.287 -0.036 0.000 0.932 174 K CB -0.109 32.359 32.500 -0.053 0.000 0.715 174 K HN 0.145 nan 8.250 nan 0.000 0.437 175 N N -0.522 118.086 118.700 -0.152 0.000 2.395 175 N HA -0.034 4.703 4.740 -0.005 0.000 0.175 175 N C 1.325 176.711 175.510 -0.207 0.000 1.029 175 N CA 1.130 54.085 53.050 -0.159 0.000 0.897 175 N CB 0.292 38.683 38.487 -0.160 0.000 0.991 175 N HN 0.211 nan 8.380 nan 0.000 0.441 176 T N 0.764 115.114 114.554 -0.340 0.000 3.045 176 T HA 0.270 4.617 4.350 -0.005 0.000 0.239 176 T C 1.935 176.381 174.700 -0.424 0.000 1.008 176 T CA 0.116 61.950 62.100 -0.444 0.000 1.143 176 T CB 0.331 68.704 68.868 -0.826 0.000 0.894 176 T HN 0.012 nan 8.240 nan 0.000 0.451 177 L N 0.630 121.616 121.223 -0.394 0.000 2.446 177 L HA 0.311 4.648 4.340 -0.005 0.000 0.219 177 L C 1.810 178.680 176.870 0.000 0.000 1.116 177 L CA 0.405 55.052 54.840 -0.322 0.000 0.844 177 L CB -0.501 41.462 42.059 -0.160 0.000 0.970 177 L HN 0.507 nan 8.230 nan 0.000 0.457 178 G N 1.015 109.801 108.800 -0.022 0.000 2.176 178 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.252 178 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.252 178 G C 0.366 175.287 174.900 0.036 0.000 1.024 178 G CA 0.178 45.292 45.100 0.024 0.000 0.755 178 G HN 0.517 nan 8.290 nan 0.000 0.507 179 A N -0.467 122.374 122.820 0.034 0.000 2.351 179 A HA 0.661 4.978 4.320 -0.005 0.000 0.257 179 A C 0.672 178.252 177.584 -0.007 0.000 1.087 179 A CA 0.338 52.388 52.037 0.022 0.000 0.798 179 A CB 0.545 19.555 19.000 0.017 0.000 1.033 179 A HN 0.544 nan 8.150 nan 0.000 0.488 180 K N 1.828 122.212 120.400 -0.027 0.000 2.227 180 K HA 0.465 4.782 4.320 -0.005 0.000 0.280 180 K C -1.130 175.429 176.600 -0.068 0.000 1.041 180 K CA -0.228 56.023 56.287 -0.059 0.000 0.905 180 K CB 0.331 32.798 32.500 -0.054 0.000 1.068 180 K HN 0.654 nan 8.250 nan 0.000 0.470 181 L N 5.673 126.842 121.223 -0.091 0.000 2.281 181 L HA 0.268 4.605 4.340 -0.005 0.000 0.285 181 L C 0.040 176.849 176.870 -0.102 0.000 1.074 181 L CA -0.771 54.023 54.840 -0.076 0.000 0.817 181 L CB 0.948 42.966 42.059 -0.068 0.000 1.168 181 L HN 0.409 nan 8.230 nan 0.000 0.434 182 V N -0.683 119.192 119.914 -0.065 0.000 2.960 182 V HA 0.658 4.775 4.120 -0.005 0.000 0.315 182 V C -0.544 175.532 176.094 -0.030 0.000 1.087 182 V CA -0.957 61.310 62.300 -0.054 0.000 0.982 182 V CB 2.017 33.815 31.823 -0.042 0.000 1.039 182 V HN 0.732 nan 8.190 nan 0.000 0.437 183 D N 1.150 121.539 120.400 -0.017 0.000 2.511 183 D HA 0.204 4.841 4.640 -0.005 0.000 0.276 183 D C 1.058 177.353 176.300 -0.008 0.000 1.220 183 D CA 0.050 54.048 54.000 -0.004 0.000 1.077 183 D CB 0.291 41.096 40.800 0.009 0.000 1.126 183 D HN 0.725 nan 8.370 nan 0.000 0.583 184 E N -0.298 119.899 120.200 -0.005 0.000 2.409 184 E HA -0.175 4.172 4.350 -0.005 0.000 0.198 184 E C 0.074 176.667 176.600 -0.013 0.000 1.024 184 E CA 0.626 57.017 56.400 -0.014 0.000 0.861 184 E CB -0.515 29.178 29.700 -0.011 0.000 0.788 184 E HN 0.375 nan 8.360 nan 0.000 0.521 185 N N 1.017 119.715 118.700 -0.003 0.000 2.270 185 N HA 0.136 4.873 4.740 -0.005 0.000 0.198 185 N C 0.467 175.976 175.510 -0.002 0.000 1.117 185 N CA 0.069 53.118 53.050 -0.000 0.000 0.845 185 N CB 0.468 38.961 38.487 0.009 0.000 0.980 185 N HN 0.149 nan 8.380 nan 0.000 0.486 186 L N -0.123 121.095 121.223 -0.008 0.000 3.865 186 L HA -0.238 4.099 4.340 -0.005 0.000 0.408 186 L C -0.685 176.185 176.870 -0.000 0.000 1.209 186 L CA 0.427 55.261 54.840 -0.010 0.000 0.940 186 L CB -1.595 40.457 42.059 -0.012 0.000 1.971 186 L HN 0.207 nan 8.230 nan 0.000 0.899 187 N N 0.949 119.653 118.700 0.007 0.000 2.430 187 N HA 0.249 4.986 4.740 -0.005 0.000 0.292 187 N C 0.036 175.549 175.510 0.005 0.000 1.051 187 N CA -0.448 52.617 53.050 0.025 0.000 0.917 187 N CB 1.529 40.044 38.487 0.047 0.000 1.164 187 N HN 0.202 nan 8.380 nan 0.000 0.484 188 E N 1.636 121.836 120.200 0.000 0.000 2.452 188 E HA 0.014 4.361 4.350 -0.005 0.000 0.261 188 E C -0.582 175.899 176.600 -0.198 0.000 0.987 188 E CA 0.029 56.347 56.400 -0.137 0.000 0.926 188 E CB 0.534 30.130 29.700 -0.173 0.000 0.934 188 E HN 0.359 nan 8.360 nan 0.000 0.452 189 L N 5.118 126.154 121.223 -0.312 0.000 2.307 189 L HA 0.412 4.749 4.340 -0.005 0.000 0.282 189 L C -0.534 176.066 176.870 -0.450 0.000 1.051 189 L CA -0.414 54.298 54.840 -0.214 0.000 0.804 189 L CB 0.550 42.548 42.059 -0.101 0.000 1.197 189 L HN 0.557 nan 8.230 nan 0.000 0.431 190 F N 0.000 119.957 119.950 0.011 0.000 2.286 190 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 190 F CA 0.000 58.005 58.000 0.009 0.000 1.383 190 F CB 0.000 39.004 39.000 0.007 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574