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 1pdw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 S N 0.879 116.578 115.700 -0.001 0.000 2.569 3 S HA 0.297 4.767 4.470 -0.000 0.000 0.274 3 S C 0.526 175.129 174.600 0.006 0.000 1.353 3 S CA 0.117 58.319 58.200 0.003 0.000 1.023 3 S CB 0.350 63.554 63.200 0.006 0.000 0.876 3 S HN 0.642 nan 8.310 nan 0.000 0.540 4 K N 1.375 121.780 120.400 0.009 0.000 2.219 4 K HA 0.308 4.627 4.320 -0.000 0.000 0.258 4 K C 0.046 176.667 176.600 0.034 0.000 1.008 4 K CA 0.228 56.524 56.287 0.015 0.000 0.928 4 K CB 0.428 32.934 32.500 0.010 0.000 0.983 4 K HN 0.452 nan 8.250 nan 0.000 0.484 5 R N 0.846 121.384 120.500 0.063 0.000 2.686 5 R HA 0.731 5.071 4.340 -0.000 0.000 0.286 5 R C -1.184 175.229 176.300 0.188 0.000 0.969 5 R CA -1.118 55.063 56.100 0.135 0.000 0.898 5 R CB 2.117 32.513 30.300 0.160 0.000 1.183 5 R HN 0.610 nan 8.270 nan 0.000 0.456 6 A N 2.361 125.265 122.820 0.139 0.000 2.401 6 A HA 0.658 4.977 4.320 -0.000 0.000 0.310 6 A C -1.585 175.881 177.584 -0.197 0.000 1.075 6 A CA -0.665 51.379 52.037 0.010 0.000 0.746 6 A CB 1.582 20.562 19.000 -0.034 0.000 1.277 6 A HN 0.516 nan 8.150 nan 0.000 0.425 7 L N 2.571 123.559 121.223 -0.391 0.000 2.343 7 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 7 L C -1.290 175.412 176.870 -0.280 0.000 0.996 7 L CA -0.274 54.208 54.840 -0.596 0.000 0.831 7 L CB 1.634 43.063 42.059 -1.049 0.000 1.232 7 L HN 0.385 nan 8.230 nan 0.000 0.413 8 V N 6.822 126.620 119.914 -0.194 0.000 2.347 8 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 8 V C 0.281 176.321 176.094 -0.092 0.000 1.021 8 V CA -0.432 61.806 62.300 -0.104 0.000 0.847 8 V CB 1.350 33.133 31.823 -0.067 0.000 0.990 8 V HN 0.592 nan 8.190 nan 0.000 0.444 9 I N 5.963 126.492 120.570 -0.068 0.000 2.322 9 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 9 I C -0.297 175.803 176.117 -0.028 0.000 1.060 9 I CA -0.376 60.894 61.300 -0.050 0.000 1.309 9 I CB 1.103 39.079 38.000 -0.040 0.000 1.415 9 I HN 0.392 nan 8.210 nan 0.000 0.492 10 L N 7.994 129.201 121.223 -0.028 0.000 2.259 10 L HA 0.583 4.922 4.340 -0.000 0.000 0.288 10 L C 0.166 177.028 176.870 -0.013 0.000 1.051 10 L CA -0.041 54.787 54.840 -0.020 0.000 0.824 10 L CB 0.499 42.546 42.059 -0.021 0.000 1.206 10 L HN 0.647 nan 8.230 nan 0.000 0.429 11 A N 4.932 127.746 122.820 -0.009 0.000 2.324 11 A HA 0.434 4.754 4.320 -0.000 0.000 0.330 11 A C -0.180 177.401 177.584 -0.006 0.000 1.165 11 A CA -0.819 51.216 52.037 -0.004 0.000 0.813 11 A CB 0.490 19.492 19.000 0.003 0.000 1.197 11 A HN 0.680 nan 8.150 nan 0.000 0.484 12 K N 1.141 121.539 120.400 -0.004 0.000 2.504 12 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 12 K C 1.124 177.720 176.600 -0.008 0.000 1.025 12 K CA 1.544 57.827 56.287 -0.006 0.000 1.093 12 K CB -0.165 32.333 32.500 -0.003 0.000 0.873 12 K HN 1.754 nan 8.250 nan 0.000 0.483 13 G N 1.850 110.643 108.800 -0.011 0.000 2.175 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 13 G C 0.094 174.982 174.900 -0.021 0.000 0.982 13 G CA -0.013 45.078 45.100 -0.015 0.000 0.641 13 G HN 0.937 nan 8.290 nan 0.000 0.527 14 A N 0.144 122.952 122.820 -0.020 0.000 2.445 14 A HA 0.547 4.867 4.320 -0.000 0.000 0.242 14 A C 0.688 178.252 177.584 -0.033 0.000 1.075 14 A CA 0.101 52.122 52.037 -0.026 0.000 0.777 14 A CB 0.399 19.386 19.000 -0.021 0.000 1.013 14 A HN 0.291 nan 8.150 nan 0.000 0.493 15 E N 2.099 122.272 120.200 -0.045 0.000 2.292 15 E HA 0.027 4.377 4.350 -0.000 0.000 0.265 15 E C 0.601 177.174 176.600 -0.044 0.000 1.093 15 E CA -0.034 56.334 56.400 -0.052 0.000 0.922 15 E CB 0.297 29.953 29.700 -0.074 0.000 1.001 15 E HN 0.748 nan 8.360 nan 0.000 0.444 19 T N 0.572 115.109 114.554 -0.028 0.000 2.925 19 T HA 0.018 4.368 4.350 -0.000 0.000 0.245 19 T C 1.978 176.659 174.700 -0.031 0.000 1.025 19 T CA 1.049 63.138 62.100 -0.018 0.000 1.149 19 T CB 0.150 69.004 68.868 -0.023 0.000 0.866 19 T HN -0.089 nan 8.240 nan 0.000 0.437 20 V N 1.803 121.690 119.914 -0.045 0.000 2.323 20 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 20 V C 2.432 178.473 176.094 -0.087 0.000 1.041 20 V CA 1.299 63.566 62.300 -0.054 0.000 1.025 20 V CB -0.678 31.117 31.823 -0.046 0.000 0.656 20 V HN 0.434 nan 8.190 nan 0.000 0.451 21 I N 0.202 120.688 120.570 -0.141 0.000 2.118 21 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 21 I C -0.135 175.865 176.117 -0.195 0.000 1.070 21 I CA 2.033 63.172 61.300 -0.268 0.000 1.327 21 I CB -1.502 36.223 38.000 -0.458 0.000 1.034 21 I HN 0.360 nan 8.210 nan 0.000 0.405 22 P HA -0.091 nan 4.420 nan 0.000 0.216 22 P C 1.977 179.232 177.300 -0.075 0.000 1.153 22 P CA 1.062 64.114 63.100 -0.081 0.000 0.844 22 P CB 0.076 31.771 31.700 -0.009 0.000 0.787 23 V N 0.521 120.401 119.914 -0.057 0.000 2.287 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 23 V C 2.273 178.343 176.094 -0.040 0.000 1.053 23 V CA 2.248 64.520 62.300 -0.046 0.000 1.027 23 V CB -1.156 30.645 31.823 -0.037 0.000 0.646 23 V HN 0.191 nan 8.190 nan 0.000 0.447 24 D N 0.101 120.474 120.400 -0.044 0.000 2.078 24 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 24 D C 1.240 177.530 176.300 -0.017 0.000 0.990 24 D CA 1.115 55.099 54.000 -0.027 0.000 0.827 24 D CB -0.206 40.577 40.800 -0.028 0.000 0.975 24 D HN 0.229 nan 8.370 nan 0.000 0.451 28 R N 1.048 121.550 120.500 0.004 0.000 2.148 28 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 28 R C 1.860 178.164 176.300 0.008 0.000 1.103 28 R CA 1.454 57.561 56.100 0.011 0.000 0.983 28 R CB 0.004 30.318 30.300 0.023 0.000 0.874 28 R HN 0.120 nan 8.270 nan 0.000 0.451 29 A N -0.119 122.702 122.820 0.002 0.000 2.206 29 A HA 0.169 4.489 4.320 -0.000 0.000 0.211 29 A C 1.501 179.084 177.584 -0.001 0.000 1.158 29 A CA 0.954 52.990 52.037 -0.001 0.000 0.761 29 A CB -0.119 18.876 19.000 -0.008 0.000 0.801 29 A HN 0.455 nan 8.150 nan 0.000 0.473 30 G N -1.122 107.678 108.800 0.000 0.000 2.175 30 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 30 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 30 G C 0.180 175.081 174.900 0.002 0.000 0.982 30 G CA 0.092 45.193 45.100 0.002 0.000 0.641 30 G HN 0.461 nan 8.290 nan 0.000 0.527 31 I N 1.390 121.960 120.570 -0.000 0.000 2.588 31 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 31 I C 0.741 176.863 176.117 0.010 0.000 1.119 31 I CA 0.154 61.456 61.300 0.003 0.000 1.419 31 I CB 0.680 38.676 38.000 -0.006 0.000 1.394 31 I HN -0.024 nan 8.210 nan 0.000 0.562 32 K N 5.973 126.387 120.400 0.023 0.000 2.273 32 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 32 K C -0.919 175.706 176.600 0.041 0.000 1.089 32 K CA -0.448 55.858 56.287 0.031 0.000 0.909 32 K CB 0.955 33.477 32.500 0.038 0.000 1.123 32 K HN 0.325 nan 8.250 nan 0.000 0.473 33 V N 2.638 122.563 119.914 0.018 0.000 2.481 33 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 33 V C 0.221 176.313 176.094 -0.002 0.000 1.042 33 V CA -0.580 61.719 62.300 -0.002 0.000 0.928 33 V CB 1.607 33.416 31.823 -0.023 0.000 0.986 33 V HN 0.671 nan 8.190 nan 0.000 0.462 34 T N 3.899 118.434 114.554 -0.032 0.000 2.842 34 T HA 0.357 4.707 4.350 -0.000 0.000 0.308 34 T C -0.267 174.386 174.700 -0.080 0.000 1.041 34 T CA -0.292 61.788 62.100 -0.033 0.000 0.964 34 T CB 1.209 70.078 68.868 0.001 0.000 0.972 34 T HN 0.350 nan 8.240 nan 0.000 0.460 35 V N 3.699 123.584 119.914 -0.048 0.000 2.356 35 V HA 0.529 4.649 4.120 -0.000 0.000 0.258 35 V C 0.579 176.647 176.094 -0.043 0.000 1.065 35 V CA -0.613 61.657 62.300 -0.050 0.000 0.935 35 V CB 0.089 31.892 31.823 -0.032 0.000 1.061 35 V HN 1.012 nan 8.190 nan 0.000 0.484 36 A N 4.372 127.156 122.820 -0.059 0.000 2.276 36 A HA 0.746 5.066 4.320 -0.000 0.000 0.316 36 A C 0.626 178.192 177.584 -0.031 0.000 1.229 36 A CA -0.151 51.861 52.037 -0.042 0.000 0.851 36 A CB 0.913 19.880 19.000 -0.056 0.000 1.165 36 A HN 0.888 nan 8.150 nan 0.000 0.513 37 G N 1.160 109.949 108.800 -0.019 0.000 2.349 37 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 37 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 37 G C 0.628 175.521 174.900 -0.010 0.000 1.182 37 G CA -0.388 44.704 45.100 -0.013 0.000 0.899 37 G HN 0.881 nan 8.290 nan 0.000 0.455 38 L N 2.594 123.812 121.223 -0.009 0.000 2.263 38 L HA 0.082 4.421 4.340 -0.000 0.000 0.216 38 L C 1.898 178.767 176.870 -0.001 0.000 1.111 38 L CA 2.006 56.843 54.840 -0.005 0.000 0.773 38 L CB 0.044 42.104 42.059 0.000 0.000 0.906 38 L HN 0.549 nan 8.230 nan 0.000 0.439 39 A N -0.990 121.829 122.820 -0.001 0.000 3.258 39 A HA 0.648 4.968 4.320 -0.000 0.000 0.318 39 A C 0.570 178.154 177.584 -0.000 0.000 0.990 39 A CA 0.052 52.089 52.037 0.000 0.000 0.885 39 A CB -0.680 18.320 19.000 0.001 0.000 1.090 39 A HN 0.696 nan 8.150 nan 0.000 0.479 40 G N 1.180 109.980 108.800 -0.000 0.000 2.760 40 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 40 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 40 G C 0.332 175.231 174.900 -0.001 0.000 1.359 40 G CA -0.138 44.962 45.100 0.001 0.000 0.861 40 G HN 1.079 nan 8.290 nan 0.000 0.541 41 K N 0.205 120.605 120.400 0.000 0.000 2.504 41 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 41 K C -0.215 176.384 176.600 -0.002 0.000 1.028 41 K CA 0.035 56.321 56.287 -0.001 0.000 1.164 41 K CB 0.268 32.769 32.500 0.001 0.000 0.877 41 K HN 0.470 nan 8.250 nan 0.000 0.508 42 D N 3.574 123.973 120.400 -0.002 0.000 2.382 42 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 42 D C -2.250 174.048 176.300 -0.003 0.000 1.120 42 D CA -1.390 52.609 54.000 -0.002 0.000 0.890 42 D CB 0.919 41.718 40.800 -0.001 0.000 1.201 42 D HN 0.036 nan 8.370 nan 0.000 0.433 43 P HA -0.052 nan 4.420 nan 0.000 0.264 43 P C -0.559 176.738 177.300 -0.005 0.000 1.179 43 P CA 0.083 63.181 63.100 -0.004 0.000 0.763 43 P CB 0.594 32.292 31.700 -0.003 0.000 0.806 44 V N 4.083 123.993 119.914 -0.006 0.000 2.417 44 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 44 V C 0.267 176.357 176.094 -0.008 0.000 1.024 44 V CA -0.417 61.878 62.300 -0.007 0.000 0.861 44 V CB 1.365 33.183 31.823 -0.009 0.000 0.985 44 V HN 0.474 nan 8.190 nan 0.000 0.436 45 Q N 3.194 122.989 119.800 -0.007 0.000 2.314 45 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 45 Q C -0.634 175.360 176.000 -0.010 0.000 0.975 45 Q CA -0.430 55.369 55.803 -0.008 0.000 0.933 45 Q CB 0.924 29.658 28.738 -0.007 0.000 1.195 45 Q HN 0.902 nan 8.270 nan 0.000 0.426 46 C N 1.280 120.573 119.300 -0.013 0.000 2.365 46 C HA 0.174 4.634 4.460 -0.000 0.000 0.374 46 C C 2.287 177.266 174.990 -0.018 0.000 1.318 46 C CA -0.061 58.947 59.018 -0.016 0.000 2.239 46 C CB 0.899 28.628 27.740 -0.019 0.000 2.144 46 C HN 1.084 nan 8.230 nan 0.000 0.581 47 S N 0.891 116.577 115.700 -0.023 0.000 2.389 47 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 47 S C 1.041 175.628 174.600 -0.022 0.000 1.052 47 S CA 1.694 59.878 58.200 -0.026 0.000 1.053 47 S CB -0.344 62.834 63.200 -0.037 0.000 0.886 47 S HN 0.755 nan 8.310 nan 0.000 0.456 48 R N 1.226 121.714 120.500 -0.020 0.000 2.935 48 R HA 0.330 4.670 4.340 -0.000 0.000 0.354 48 R C -0.409 175.883 176.300 -0.012 0.000 1.206 48 R CA 0.148 56.238 56.100 -0.016 0.000 1.082 48 R CB -0.498 29.793 30.300 -0.016 0.000 1.431 48 R HN 0.257 nan 8.270 nan 0.000 0.582 49 D N -1.510 118.883 120.400 -0.011 0.000 3.059 49 D HA -0.174 4.466 4.640 -0.000 0.000 0.222 49 D C -0.364 175.931 176.300 -0.008 0.000 1.185 49 D CA 0.907 54.902 54.000 -0.009 0.000 0.904 49 D CB -1.233 39.563 40.800 -0.007 0.000 1.122 49 D HN 0.102 nan 8.370 nan 0.000 0.410 50 V N 0.966 120.874 119.914 -0.010 0.000 2.572 50 V HA 0.146 4.265 4.120 -0.000 0.000 0.291 50 V C 0.898 176.986 176.094 -0.009 0.000 1.039 50 V CA -0.283 62.012 62.300 -0.009 0.000 1.055 50 V CB 1.796 33.613 31.823 -0.010 0.000 0.969 50 V HN -0.063 nan 8.190 nan 0.000 0.482 51 V N 7.286 127.196 119.914 -0.007 0.000 2.347 51 V HA 0.470 4.589 4.120 -0.000 0.000 0.280 51 V C -0.029 176.060 176.094 -0.007 0.000 1.021 51 V CA -0.280 62.016 62.300 -0.007 0.000 0.847 51 V CB 1.221 33.041 31.823 -0.005 0.000 0.990 51 V HN 0.621 nan 8.190 nan 0.000 0.444 52 I N 3.761 124.326 120.570 -0.009 0.000 2.474 52 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 52 I C -0.353 175.759 176.117 -0.009 0.000 1.005 52 I CA -0.344 60.951 61.300 -0.009 0.000 1.113 52 I CB 1.939 39.932 38.000 -0.013 0.000 1.289 52 I HN 0.503 nan 8.210 nan 0.000 0.436 53 C N 6.974 126.270 119.300 -0.007 0.000 2.307 53 C HA 0.421 4.880 4.460 -0.000 0.000 0.340 53 C C -1.775 173.210 174.990 -0.008 0.000 1.275 53 C CA -1.168 57.847 59.018 -0.006 0.000 1.811 53 C CB 0.171 27.908 27.740 -0.004 0.000 2.372 53 C HN 0.502 nan 8.230 nan 0.000 0.531 54 P HA 0.157 nan 4.420 nan 0.000 0.274 54 P C 0.133 177.428 177.300 -0.007 0.000 1.231 54 P CA 0.133 63.226 63.100 -0.011 0.000 0.790 54 P CB 0.976 32.669 31.700 -0.012 0.000 0.951 55 D N 0.092 120.487 120.400 -0.007 0.000 2.178 55 D HA 0.059 4.699 4.640 -0.000 0.000 0.202 55 D C 0.886 177.188 176.300 0.003 0.000 0.974 55 D CA 1.382 55.382 54.000 -0.001 0.000 0.841 55 D CB 0.273 41.073 40.800 0.000 0.000 0.953 55 D HN 0.534 nan 8.370 nan 0.000 0.478 56 A N -0.175 122.646 122.820 0.001 0.000 2.536 56 A HA 0.495 4.815 4.320 -0.000 0.000 0.293 56 A C -0.744 176.841 177.584 0.002 0.000 1.119 56 A CA -0.459 51.581 52.037 0.006 0.000 0.654 56 A CB 0.920 19.930 19.000 0.017 0.000 1.291 56 A HN 0.035 nan 8.150 nan 0.000 0.439 57 S N -0.545 115.158 115.700 0.005 0.000 2.632 57 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 57 S C 0.821 175.423 174.600 0.004 0.000 1.260 57 S CA -0.175 58.027 58.200 0.002 0.000 1.010 57 S CB 1.051 64.254 63.200 0.004 0.000 0.965 57 S HN 1.481 nan 8.310 nan 0.000 0.534 58 L N 1.101 122.323 121.223 -0.003 0.000 2.191 58 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 58 L C 2.464 179.340 176.870 0.010 0.000 1.103 58 L CA 1.908 56.746 54.840 -0.004 0.000 0.769 58 L CB -0.977 41.075 42.059 -0.011 0.000 0.908 58 L HN 1.024 nan 8.230 nan 0.000 0.438 59 E N -0.594 119.612 120.200 0.009 0.000 2.031 59 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 59 E C 1.511 178.123 176.600 0.020 0.000 0.994 59 E CA 1.753 58.161 56.400 0.012 0.000 0.800 59 E CB 0.004 29.709 29.700 0.008 0.000 0.752 59 E HN 0.549 nan 8.360 nan 0.000 0.447 60 D N -0.241 120.172 120.400 0.021 0.000 2.224 60 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 60 D C 1.586 177.915 176.300 0.049 0.000 0.965 60 D CA 1.006 55.022 54.000 0.027 0.000 0.852 60 D CB 0.017 40.830 40.800 0.022 0.000 0.947 60 D HN 0.281 nan 8.370 nan 0.000 0.494 61 A N 0.818 123.674 122.820 0.059 0.000 1.897 61 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 61 A C 1.948 179.635 177.584 0.171 0.000 1.181 61 A CA 1.117 53.223 52.037 0.115 0.000 0.620 61 A CB -0.288 18.748 19.000 0.060 0.000 0.821 61 A HN 0.056 nan 8.150 nan 0.000 0.443 62 K N 0.221 120.686 120.400 0.109 0.000 2.113 62 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 62 K C 1.602 178.246 176.600 0.074 0.000 1.047 62 K CA 1.687 58.038 56.287 0.106 0.000 0.928 62 K CB -0.178 32.352 32.500 0.051 0.000 0.716 62 K HN 0.407 nan 8.250 nan 0.000 0.446 63 K N 0.905 121.334 120.400 0.048 0.000 2.574 63 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 63 K C 0.148 176.747 176.600 -0.002 0.000 1.035 63 K CA 0.552 56.849 56.287 0.018 0.000 0.982 63 K CB 0.184 32.692 32.500 0.014 0.000 0.795 63 K HN 0.071 nan 8.250 nan 0.000 0.491 64 E N 1.103 121.306 120.200 0.005 0.000 2.462 64 E HA 0.118 4.467 4.350 -0.000 0.000 0.255 64 E C 0.679 177.123 176.600 -0.260 0.000 1.311 64 E CA -0.119 56.231 56.400 -0.084 0.000 1.629 64 E CB -0.049 29.641 29.700 -0.016 0.000 1.510 64 E HN 0.372 nan 8.360 nan 0.000 0.438 65 G N 2.809 111.509 108.800 -0.166 0.000 2.546 65 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.346 65 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.346 65 G C -2.215 172.509 174.900 -0.294 0.000 1.334 65 G CA -0.696 44.292 45.100 -0.186 0.000 0.925 65 G HN 0.251 nan 8.290 nan 0.000 0.537 66 P HA 0.494 nan 4.420 nan 0.000 0.274 66 P C -0.766 176.330 177.300 -0.340 0.000 1.231 66 P CA -0.001 62.993 63.100 -0.177 0.000 0.790 66 P CB 0.410 32.062 31.700 -0.081 0.000 0.951 67 Y N -0.366 119.926 120.300 -0.012 0.000 2.562 67 Y HA 0.228 4.778 4.550 -0.000 0.000 0.343 67 Y C 1.488 177.380 175.900 -0.013 0.000 1.025 67 Y CA -0.273 57.819 58.100 -0.013 0.000 1.082 67 Y CB 1.170 39.622 38.460 -0.013 0.000 1.264 67 Y HN 0.341 nan 8.280 nan 0.000 0.478 68 D N 0.597 121.084 120.400 0.145 0.000 2.347 68 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 68 D C -0.472 175.865 176.300 0.062 0.000 0.976 68 D CA 1.022 55.065 54.000 0.071 0.000 0.884 68 D CB 0.824 41.649 40.800 0.042 0.000 0.915 68 D HN 0.156 nan 8.370 nan 0.000 0.526 69 V N 0.329 120.294 119.914 0.085 0.000 3.036 69 V HA 0.181 4.301 4.120 -0.000 0.000 0.288 69 V C -1.763 174.334 176.094 0.004 0.000 1.407 69 V CA -0.734 61.584 62.300 0.030 0.000 0.983 69 V CB 2.448 34.260 31.823 -0.017 0.000 1.128 69 V HN -0.267 nan 8.190 nan 0.000 0.439 70 V N 6.567 126.478 119.914 -0.005 0.000 2.409 70 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 70 V C -0.277 175.809 176.094 -0.014 0.000 1.020 70 V CA -0.569 61.707 62.300 -0.041 0.000 0.848 70 V CB 1.804 33.617 31.823 -0.017 0.000 0.990 70 V HN 0.673 nan 8.190 nan 0.000 0.430 71 V N 6.595 126.493 119.914 -0.027 0.000 2.398 71 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 71 V C -0.150 175.977 176.094 0.055 0.000 1.026 71 V CA -0.487 61.838 62.300 0.041 0.000 0.868 71 V CB 1.641 33.477 31.823 0.021 0.000 0.982 71 V HN 0.632 nan 8.190 nan 0.000 0.443 72 L N 7.334 128.619 121.223 0.102 0.000 2.295 72 L HA 0.442 4.781 4.340 -0.000 0.000 0.281 72 L C -2.458 174.437 176.870 0.043 0.000 1.018 72 L CA -1.625 53.250 54.840 0.058 0.000 0.841 72 L CB 1.716 43.806 42.059 0.052 0.000 1.218 72 L HN 0.410 nan 8.230 nan 0.000 0.424 73 P HA 0.108 nan 4.420 nan 0.000 0.273 73 P C 0.232 177.504 177.300 -0.047 0.000 1.250 73 P CA -0.120 62.973 63.100 -0.012 0.000 0.793 73 P CB 0.847 32.542 31.700 -0.009 0.000 1.011 74 G N -0.782 107.970 108.800 -0.080 0.000 2.714 74 G HA2 0.533 4.493 3.960 -0.000 0.000 0.197 74 G HA3 0.533 4.493 3.960 -0.000 0.000 0.197 74 G C -0.141 174.719 174.900 -0.066 0.000 1.449 74 G CA -0.462 44.587 45.100 -0.084 0.000 1.065 74 G HN 0.828 nan 8.290 nan 0.000 0.575 75 G N -0.866 107.887 108.800 -0.078 0.000 3.439 75 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.684 75 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.684 75 G C 0.575 175.448 174.900 -0.044 0.000 1.005 75 G CA 0.285 45.346 45.100 -0.065 0.000 0.837 75 G HN 0.582 nan 8.290 nan 0.000 0.470 76 N N 0.687 119.362 118.700 -0.042 0.000 2.036 76 N HA -0.195 4.544 4.740 -0.000 0.000 0.199 76 N C 2.659 178.160 175.510 -0.016 0.000 1.036 76 N CA 2.029 55.065 53.050 -0.024 0.000 0.870 76 N CB -0.223 38.253 38.487 -0.019 0.000 1.055 76 N HN 0.671 nan 8.380 nan 0.000 0.436 77 L N 0.258 121.471 121.223 -0.016 0.000 2.042 77 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 77 L C 2.607 179.472 176.870 -0.008 0.000 1.076 77 L CA 1.509 56.342 54.840 -0.010 0.000 0.749 77 L CB -1.021 41.032 42.059 -0.011 0.000 0.893 77 L HN 0.240 nan 8.230 nan 0.000 0.432 78 G N -0.372 108.421 108.800 -0.012 0.000 2.418 78 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 78 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 78 G C 1.759 176.658 174.900 -0.001 0.000 1.158 78 G CA 0.742 45.837 45.100 -0.008 0.000 0.771 78 G HN 0.463 nan 8.290 nan 0.000 0.545 79 A N -0.113 122.703 122.820 -0.006 0.000 2.019 79 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 79 A C 2.405 179.991 177.584 0.004 0.000 1.164 79 A CA 1.717 53.754 52.037 -0.001 0.000 0.644 79 A CB -0.193 18.802 19.000 -0.008 0.000 0.805 79 A HN 0.357 nan 8.150 nan 0.000 0.449 80 Q N 0.098 119.899 119.800 0.002 0.000 2.033 80 Q HA -0.104 4.236 4.340 -0.000 0.000 0.196 80 Q C 1.744 177.751 176.000 0.012 0.000 0.970 80 Q CA 1.608 57.413 55.803 0.002 0.000 0.828 80 Q CB -0.763 27.975 28.738 0.001 0.000 0.895 80 Q HN 0.837 nan 8.270 nan 0.000 0.440 81 N N 0.654 119.363 118.700 0.015 0.000 2.137 81 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 81 N C 2.014 177.552 175.510 0.046 0.000 1.017 81 N CA 0.765 53.830 53.050 0.025 0.000 0.859 81 N CB -0.115 38.381 38.487 0.016 0.000 1.002 81 N HN 0.112 nan 8.380 nan 0.000 0.428 82 L N 0.407 121.661 121.223 0.051 0.000 2.027 82 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 82 L C 2.292 179.269 176.870 0.180 0.000 1.074 82 L CA 0.917 55.813 54.840 0.094 0.000 0.745 82 L CB -0.358 41.746 42.059 0.075 0.000 0.898 82 L HN 0.131 nan 8.230 nan 0.000 0.433 83 S N -0.373 115.371 115.700 0.073 0.000 2.419 83 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 83 S C 1.470 176.036 174.600 -0.057 0.000 1.016 83 S CA 1.127 59.282 58.200 -0.074 0.000 0.974 83 S CB -0.203 62.941 63.200 -0.093 0.000 0.786 83 S HN 0.493 nan 8.310 nan 0.000 0.492 84 E N 0.689 120.920 120.200 0.052 0.000 2.474 84 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 84 E C 0.133 176.806 176.600 0.121 0.000 1.039 84 E CA -0.172 56.268 56.400 0.067 0.000 0.881 84 E CB 0.403 30.124 29.700 0.035 0.000 0.970 84 E HN 0.139 nan 8.360 nan 0.000 0.486 85 S N 0.236 116.045 115.700 0.181 0.000 2.457 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.289 85 S C 0.851 175.507 174.600 0.094 0.000 1.163 85 S CA -0.243 58.025 58.200 0.113 0.000 1.078 85 S CB 1.339 64.577 63.200 0.064 0.000 0.987 85 S HN 0.238 nan 8.310 nan 0.000 0.482 86 A N 4.966 127.809 122.820 0.039 0.000 1.930 86 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 86 A C 2.233 179.774 177.584 -0.072 0.000 1.176 86 A CA 1.285 53.317 52.037 -0.007 0.000 0.632 86 A CB -1.098 17.907 19.000 0.009 0.000 0.819 86 A HN 1.144 nan 8.150 nan 0.000 0.445 87 A N -0.521 122.271 122.820 -0.047 0.000 2.070 87 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 87 A C 2.056 179.586 177.584 -0.091 0.000 1.159 87 A CA 1.711 53.717 52.037 -0.052 0.000 0.656 87 A CB -0.558 18.427 19.000 -0.025 0.000 0.800 87 A HN 0.354 nan 8.150 nan 0.000 0.453 88 V N -0.410 119.422 119.914 -0.137 0.000 2.649 88 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 88 V C 2.389 178.246 176.094 -0.394 0.000 1.054 88 V CA 1.990 64.175 62.300 -0.192 0.000 1.073 88 V CB -0.392 31.366 31.823 -0.107 0.000 0.699 88 V HN 0.681 nan 8.190 nan 0.000 0.463 89 K N 0.433 120.455 120.400 -0.629 0.000 2.057 89 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 89 K C 2.074 178.526 176.600 -0.246 0.000 1.050 89 K CA 1.591 57.496 56.287 -0.637 0.000 0.935 89 K CB -0.074 32.155 32.500 -0.452 0.000 0.715 89 K HN 0.517 nan 8.250 nan 0.000 0.439 90 E N 0.652 120.754 120.200 -0.164 0.000 2.033 90 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 90 E C 2.065 178.625 176.600 -0.065 0.000 1.011 90 E CA 1.880 58.229 56.400 -0.085 0.000 0.815 90 E CB -0.220 29.447 29.700 -0.056 0.000 0.755 90 E HN 0.351 nan 8.360 nan 0.000 0.451 91 I N 1.035 121.566 120.570 -0.065 0.000 2.151 91 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 91 I C 2.415 178.517 176.117 -0.026 0.000 1.080 91 I CA 1.159 62.443 61.300 -0.027 0.000 1.339 91 I CB -0.303 37.682 38.000 -0.025 0.000 1.039 91 I HN 0.151 nan 8.210 nan 0.000 0.409 92 L N 0.044 121.231 121.223 -0.060 0.000 2.093 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 92 L C 2.634 179.490 176.870 -0.023 0.000 1.085 92 L CA 0.949 55.771 54.840 -0.030 0.000 0.755 92 L CB -0.635 41.407 42.059 -0.028 0.000 0.904 92 L HN 0.183 nan 8.230 nan 0.000 0.435 93 K N 0.350 120.724 120.400 -0.044 0.000 2.026 93 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 93 K C 1.907 178.495 176.600 -0.019 0.000 1.048 93 K CA 1.326 57.591 56.287 -0.035 0.000 0.929 93 K CB -0.275 32.198 32.500 -0.045 0.000 0.713 93 K HN 0.363 nan 8.250 nan 0.000 0.439 94 E N 0.979 121.170 120.200 -0.014 0.000 2.031 94 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 94 E C 2.149 178.754 176.600 0.009 0.000 0.994 94 E CA 1.375 57.774 56.400 -0.002 0.000 0.800 94 E CB 0.063 29.766 29.700 0.004 0.000 0.752 94 E HN 0.117 nan 8.360 nan 0.000 0.447 95 Q N 0.972 120.783 119.800 0.019 0.000 2.096 95 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 95 Q C 1.844 177.857 176.000 0.022 0.000 0.982 95 Q CA 2.240 58.062 55.803 0.031 0.000 0.850 95 Q CB -0.145 28.616 28.738 0.039 0.000 0.901 95 Q HN 0.399 nan 8.270 nan 0.000 0.422 96 E N -0.752 119.457 120.200 0.015 0.000 2.046 96 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 96 E C 1.596 178.202 176.600 0.009 0.000 0.982 96 E CA 1.179 57.588 56.400 0.015 0.000 0.800 96 E CB -0.131 29.574 29.700 0.009 0.000 0.756 96 E HN 0.546 nan 8.360 nan 0.000 0.449 97 N N 0.081 118.781 118.700 0.001 0.000 2.166 97 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 97 N C 1.662 177.173 175.510 0.002 0.000 1.019 97 N CA 1.203 54.252 53.050 -0.002 0.000 0.856 97 N CB -0.089 38.393 38.487 -0.007 0.000 0.993 97 N HN 0.176 nan 8.380 nan 0.000 0.426 98 R N 0.875 121.377 120.500 0.004 0.000 2.320 98 R HA 0.162 4.502 4.340 -0.000 0.000 0.211 98 R C -0.277 176.027 176.300 0.007 0.000 0.931 98 R CA 0.169 56.271 56.100 0.003 0.000 1.071 98 R CB 0.201 30.502 30.300 0.001 0.000 1.025 98 R HN -0.159 nan 8.270 nan 0.000 0.495 99 K N -0.148 120.259 120.400 0.011 0.000 3.161 99 K HA -0.108 4.212 4.320 -0.000 0.000 0.270 99 K C -0.147 176.464 176.600 0.018 0.000 1.115 99 K CA 1.099 57.395 56.287 0.015 0.000 0.789 99 K CB -2.132 30.375 32.500 0.012 0.000 1.256 99 K HN 0.619 nan 8.250 nan 0.000 0.492 100 G N 0.320 109.133 108.800 0.023 0.000 2.389 100 G HA2 0.560 4.520 3.960 -0.000 0.000 0.328 100 G HA3 0.560 4.520 3.960 -0.000 0.000 0.328 100 G C -0.175 174.743 174.900 0.031 0.000 1.133 100 G CA -0.884 44.234 45.100 0.029 0.000 0.891 100 G HN 0.180 nan 8.290 nan 0.000 0.485 101 L N 1.016 122.255 121.223 0.027 0.000 2.461 101 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 101 L C -0.173 176.714 176.870 0.029 0.000 1.197 101 L CA 0.244 55.098 54.840 0.023 0.000 0.836 101 L CB 0.379 42.443 42.059 0.007 0.000 1.105 101 L HN 0.366 nan 8.230 nan 0.000 0.477 102 I N 4.441 125.034 120.570 0.038 0.000 2.499 102 I HA 0.587 4.757 4.170 -0.000 0.000 0.288 102 I C -0.635 175.526 176.117 0.074 0.000 1.048 102 I CA -0.640 60.690 61.300 0.050 0.000 1.062 102 I CB 1.787 39.822 38.000 0.059 0.000 1.238 102 I HN 0.764 nan 8.210 nan 0.000 0.426 103 A N 5.156 128.035 122.820 0.099 0.000 2.330 103 A HA 0.950 5.269 4.320 -0.000 0.000 0.313 103 A C -0.861 176.931 177.584 0.346 0.000 1.124 103 A CA -0.469 51.704 52.037 0.226 0.000 0.774 103 A CB 1.518 20.548 19.000 0.051 0.000 1.198 103 A HN 0.803 nan 8.150 nan 0.000 0.465 104 A N 2.323 125.329 122.820 0.310 0.000 2.455 104 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 104 A C -0.956 176.470 177.584 -0.263 0.000 1.040 104 A CA -0.349 51.728 52.037 0.066 0.000 0.697 104 A CB 0.981 19.995 19.000 0.023 0.000 1.265 104 A HN 1.419 nan 8.150 nan 0.000 0.407 105 I N 1.488 121.780 120.570 -0.464 0.000 2.785 105 I HA 0.554 4.723 4.170 -0.000 0.000 0.302 105 I C 0.856 176.794 176.117 -0.298 0.000 1.069 105 I CA -0.072 60.846 61.300 -0.637 0.000 1.045 105 I CB 1.731 39.016 38.000 -1.192 0.000 1.236 105 I HN 1.345 nan 8.210 nan 0.000 0.429 106 C N 3.794 122.971 119.300 -0.204 0.000 5.850 106 C HA -0.339 4.121 4.460 -0.000 0.000 0.326 106 C C 2.059 177.041 174.990 -0.014 0.000 2.419 106 C CA 1.282 60.255 59.018 -0.076 0.000 2.185 106 C CB -1.734 25.924 27.740 -0.136 0.000 3.236 106 C HN 1.061 nan 8.230 nan 0.000 0.286 107 A N 0.516 123.312 122.820 -0.040 0.000 2.252 107 A HA 0.475 4.795 4.320 -0.000 0.000 0.213 107 A C 2.061 179.630 177.584 -0.024 0.000 1.188 107 A CA 1.826 53.856 52.037 -0.011 0.000 0.863 107 A CB -0.844 18.146 19.000 -0.018 0.000 0.893 107 A HN 1.955 nan 8.150 nan 0.000 0.495 108 G N 1.460 110.229 108.800 -0.051 0.000 2.469 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 108 G C -0.328 174.560 174.900 -0.019 0.000 1.150 108 G CA 1.405 46.483 45.100 -0.036 0.000 0.763 108 G HN 0.477 nan 8.290 nan 0.000 0.561 109 P HA -0.093 nan 4.420 nan 0.000 0.221 109 P C 2.162 179.443 177.300 -0.031 0.000 1.145 109 P CA 1.903 64.974 63.100 -0.048 0.000 0.795 109 P CB -0.298 31.350 31.700 -0.087 0.000 0.775 110 T N -3.699 110.852 114.554 -0.006 0.000 3.007 110 T HA -0.022 4.327 4.350 -0.000 0.000 0.270 110 T C 1.771 176.485 174.700 0.023 0.000 1.107 110 T CA 0.991 63.101 62.100 0.018 0.000 1.118 110 T CB -0.879 68.000 68.868 0.018 0.000 0.889 110 T HN 0.009 nan 8.240 nan 0.000 0.506 111 A N 1.020 123.854 122.820 0.024 0.000 2.066 111 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 111 A C 2.310 179.948 177.584 0.089 0.000 1.157 111 A CA 0.584 52.643 52.037 0.036 0.000 0.670 111 A CB -0.593 18.459 19.000 0.087 0.000 0.804 111 A HN 0.560 nan 8.150 nan 0.000 0.453 112 L N -1.180 120.104 121.223 0.103 0.000 2.068 112 L HA -0.080 4.259 4.340 -0.000 0.000 0.204 112 L C 2.486 179.509 176.870 0.255 0.000 1.076 112 L CA 0.993 55.931 54.840 0.164 0.000 0.753 112 L CB -0.584 41.544 42.059 0.115 0.000 0.910 112 L HN 0.466 nan 8.230 nan 0.000 0.439 113 L N 0.594 121.998 121.223 0.301 0.000 2.079 113 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 113 L C 2.592 179.631 176.870 0.281 0.000 1.081 113 L CA 2.000 57.145 54.840 0.508 0.000 0.752 113 L CB -0.711 41.604 42.059 0.426 0.000 0.896 113 L HN 0.157 nan 8.230 nan 0.000 0.433 114 A N -0.713 122.146 122.820 0.065 0.000 1.851 114 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 114 A C 1.943 179.426 177.584 -0.168 0.000 1.195 114 A CA 2.022 53.987 52.037 -0.120 0.000 0.622 114 A CB -1.236 17.560 19.000 -0.340 0.000 0.831 114 A HN 0.737 nan 8.150 nan 0.000 0.444 115 H N -0.313 118.781 119.070 0.040 0.000 2.566 115 H HA 0.296 4.851 4.556 -0.000 0.000 0.280 115 H C -0.490 174.771 175.328 -0.112 0.000 1.042 115 H CA 0.218 56.253 56.048 -0.021 0.000 1.168 115 H CB -0.218 29.536 29.762 -0.014 0.000 1.340 115 H HN 0.617 nan 8.280 nan 0.000 0.597 116 E N 0.970 121.117 120.200 -0.088 0.000 2.230 116 E HA -0.172 4.177 4.350 -0.000 0.000 0.206 116 E C -0.858 175.411 176.600 -0.550 0.000 1.309 116 E CA -0.069 55.959 56.400 -0.621 0.000 0.697 116 E CB -0.805 28.460 29.700 -0.725 0.000 1.146 116 E HN 0.414 nan 8.360 nan 0.000 0.363 117 I N 0.703 121.190 120.570 -0.138 0.000 2.362 117 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 117 I C 1.449 177.672 176.117 0.177 0.000 0.994 117 I CA 0.577 61.872 61.300 -0.008 0.000 1.158 117 I CB 0.797 38.845 38.000 0.081 0.000 1.315 117 I HN 0.451 nan 8.210 nan 0.000 0.451 118 G N 5.864 114.736 108.800 0.120 0.000 2.182 118 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 118 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 118 G C 0.266 175.418 174.900 0.421 0.000 1.042 118 G CA -0.445 44.815 45.100 0.267 0.000 0.775 118 G HN 0.537 nan 8.290 nan 0.000 0.501 119 F N -0.026 119.915 119.950 -0.015 0.000 2.607 119 F HA 0.279 4.806 4.527 -0.000 0.000 0.374 119 F C 1.816 177.547 175.800 -0.114 0.000 1.104 119 F CA 1.232 59.063 58.000 -0.282 0.000 1.296 119 F CB 0.808 39.663 39.000 -0.243 0.000 1.085 119 F HN 0.658 nan 8.300 nan 0.000 0.584 120 G N 1.961 110.766 108.800 0.009 0.000 2.258 120 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 120 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 120 G C 0.097 175.089 174.900 0.154 0.000 1.006 120 G CA -0.116 45.026 45.100 0.070 0.000 0.620 120 G HN 0.591 nan 8.290 nan 0.000 0.511 121 S N 1.077 116.942 115.700 0.275 0.000 2.549 121 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 121 S C 0.413 175.180 174.600 0.277 0.000 1.320 121 S CA 0.160 58.527 58.200 0.279 0.000 1.058 121 S CB 1.463 64.852 63.200 0.315 0.000 0.882 121 S HN 0.558 nan 8.310 nan 0.000 0.498 122 K N 3.024 123.513 120.400 0.148 0.000 2.312 122 K HA 0.398 4.718 4.320 -0.000 0.000 0.287 122 K C -0.231 176.388 176.600 0.032 0.000 1.062 122 K CA -0.408 55.934 56.287 0.090 0.000 0.934 122 K CB 0.138 32.667 32.500 0.048 0.000 1.027 122 K HN 0.498 nan 8.250 nan 0.000 0.478 123 V N -0.218 119.679 119.914 -0.028 0.000 3.119 123 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 123 V C -0.618 175.286 176.094 -0.317 0.000 1.259 123 V CA -0.760 61.461 62.300 -0.132 0.000 1.067 123 V CB 1.701 33.416 31.823 -0.179 0.000 1.123 123 V HN 0.743 nan 8.190 nan 0.000 0.463 124 T N 0.106 114.468 114.554 -0.320 0.000 2.864 124 T HA 0.866 5.216 4.350 -0.000 0.000 0.299 124 T C -0.570 174.012 174.700 -0.197 0.000 1.166 124 T CA 0.491 62.293 62.100 -0.497 0.000 1.007 124 T CB 1.771 70.422 68.868 -0.363 0.000 1.219 124 T HN 1.811 nan 8.240 nan 0.000 0.506 125 T N -0.411 114.116 114.554 -0.046 0.000 2.671 125 T HA 0.477 4.827 4.350 -0.000 0.000 0.300 125 T C -0.907 173.867 174.700 0.123 0.000 1.238 125 T CA -0.736 61.409 62.100 0.075 0.000 1.020 125 T CB 0.609 69.575 68.868 0.163 0.000 1.503 125 T HN 0.771 nan 8.240 nan 0.000 0.497 126 H N 1.751 120.835 119.070 0.024 0.000 2.929 126 H HA 0.330 4.886 4.556 -0.000 0.000 0.317 126 H C -1.859 173.505 175.328 0.059 0.000 1.031 126 H CA -1.162 54.897 56.048 0.018 0.000 1.466 126 H CB 0.884 30.639 29.762 -0.012 0.000 1.482 126 H HN 0.270 nan 8.280 nan 0.000 0.561 127 P HA -0.258 nan 4.420 nan 0.000 0.222 127 P C 0.557 177.698 177.300 -0.264 0.000 1.154 127 P CA 1.341 64.265 63.100 -0.294 0.000 0.874 127 P CB 0.122 31.618 31.700 -0.340 0.000 0.787 128 L N -2.163 118.851 121.223 -0.348 0.000 2.777 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.244 128 L C 1.287 178.168 176.870 0.018 0.000 1.235 128 L CA 0.555 55.355 54.840 -0.067 0.000 1.062 128 L CB -1.198 40.913 42.059 0.088 0.000 1.340 128 L HN -0.051 nan 8.230 nan 0.000 0.439 129 A N -1.924 120.886 122.820 -0.016 0.000 2.631 129 A HA 0.125 4.445 4.320 -0.000 0.000 0.258 129 A C 1.835 179.390 177.584 -0.048 0.000 1.027 129 A CA -0.280 51.760 52.037 0.006 0.000 1.015 129 A CB 0.030 19.071 19.000 0.068 0.000 1.206 129 A HN 0.205 nan 8.150 nan 0.000 0.556 130 K N 0.831 121.125 120.400 -0.177 0.000 1.984 130 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 130 K C 1.013 177.416 176.600 -0.329 0.000 1.046 130 K CA 1.854 57.849 56.287 -0.487 0.000 0.934 130 K CB -0.169 31.811 32.500 -0.866 0.000 0.717 130 K HN 0.384 nan 8.250 nan 0.000 0.438 131 D N 1.269 121.532 120.400 -0.229 0.000 2.133 131 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 131 D C 1.034 177.285 176.300 -0.083 0.000 0.997 131 D CA 1.034 54.946 54.000 -0.146 0.000 0.840 131 D CB -0.056 40.679 40.800 -0.108 0.000 0.947 131 D HN 0.298 nan 8.370 nan 0.000 0.452 136 G N 0.706 109.349 108.800 -0.262 0.000 2.485 136 G HA2 0.195 4.155 3.960 -0.000 0.000 0.181 136 G HA3 0.195 4.155 3.960 -0.000 0.000 0.181 136 G C 0.776 175.105 174.900 -0.952 0.000 0.999 136 G CA 0.397 45.124 45.100 -0.622 0.000 0.721 136 G HN 1.568 nan 8.290 nan 0.000 0.486 137 G N 0.250 108.705 108.800 -0.575 0.000 2.249 137 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 137 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 137 G C 0.584 175.172 174.900 -0.521 0.000 1.036 137 G CA 1.104 45.960 45.100 -0.407 0.000 0.824 137 G HN 0.954 nan 8.290 nan 0.000 0.504 138 H N -1.819 116.985 119.070 -0.444 0.000 2.539 138 H HA 0.309 4.865 4.556 -0.000 0.000 0.267 138 H C 0.648 175.405 175.328 -0.952 0.000 0.982 138 H CA 0.879 56.353 56.048 -0.957 0.000 1.146 138 H CB 0.271 28.898 29.762 -1.891 0.000 1.382 138 H HN 0.649 nan 8.280 nan 0.000 0.577 139 Y N -0.903 119.362 120.300 -0.058 0.000 2.728 139 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 139 Y C 0.122 176.042 175.900 0.032 0.000 1.234 139 Y CA -1.084 57.035 58.100 0.032 0.000 1.070 139 Y CB 1.181 39.693 38.460 0.086 0.000 1.300 139 Y HN -0.319 nan 8.280 nan 0.000 0.467 140 T N 0.675 115.380 114.554 0.251 0.000 2.807 140 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 140 T C -1.543 173.264 174.700 0.178 0.000 0.993 140 T CA -0.552 61.645 62.100 0.162 0.000 0.970 140 T CB 0.502 69.432 68.868 0.104 0.000 0.950 140 T HN 0.370 nan 8.240 nan 0.000 0.441 141 Y N 2.076 122.401 120.300 0.042 0.000 2.301 141 Y HA 0.536 5.086 4.550 -0.000 0.000 0.325 141 Y C 0.575 176.482 175.900 0.012 0.000 1.203 141 Y CA -0.000 58.111 58.100 0.019 0.000 1.255 141 Y CB 1.140 39.602 38.460 0.003 0.000 1.232 141 Y HN 0.607 nan 8.280 nan 0.000 0.501 142 S N 2.550 117.882 115.700 -0.614 0.000 2.570 142 S HA 0.363 4.833 4.470 -0.000 0.000 0.286 142 S C -0.114 174.231 174.600 -0.426 0.000 1.099 142 S CA -0.613 57.374 58.200 -0.354 0.000 0.913 142 S CB 1.634 64.681 63.200 -0.254 0.000 1.085 142 S HN 0.740 nan 8.310 nan 0.000 0.480 143 E N 1.872 121.985 120.200 -0.145 0.000 2.476 143 E HA 0.286 4.636 4.350 -0.000 0.000 0.199 143 E C -0.158 176.405 176.600 -0.062 0.000 1.021 143 E CA 0.063 56.427 56.400 -0.060 0.000 0.907 143 E CB 0.102 29.813 29.700 0.019 0.000 0.974 143 E HN 0.728 nan 8.360 nan 0.000 0.489 144 N N 0.857 119.511 118.700 -0.076 0.000 2.412 144 N HA -0.033 4.707 4.740 -0.000 0.000 0.254 144 N C 0.785 176.271 175.510 -0.040 0.000 1.232 144 N CA -0.052 52.972 53.050 -0.044 0.000 0.880 144 N CB 0.616 39.079 38.487 -0.040 0.000 1.076 144 N HN 0.078 nan 8.380 nan 0.000 0.458 145 R N 0.967 121.463 120.500 -0.008 0.000 2.117 145 R HA -0.081 4.259 4.340 -0.000 0.000 0.243 145 R C 0.051 176.362 176.300 0.018 0.000 1.143 145 R CA 0.881 56.987 56.100 0.010 0.000 0.968 145 R CB -0.005 30.314 30.300 0.032 0.000 0.863 145 R HN 0.320 nan 8.270 nan 0.000 0.444 146 V N 0.646 120.577 119.914 0.027 0.000 2.638 146 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 146 V C -1.169 174.941 176.094 0.026 0.000 1.052 146 V CA -0.891 61.444 62.300 0.058 0.000 0.885 146 V CB 2.089 33.972 31.823 0.100 0.000 0.999 146 V HN 0.019 nan 8.190 nan 0.000 0.424 147 E N 3.495 123.709 120.200 0.023 0.000 2.216 147 E HA 0.473 4.823 4.350 -0.000 0.000 0.260 147 E C -0.900 175.716 176.600 0.026 0.000 0.880 147 E CA -0.501 55.898 56.400 -0.001 0.000 0.765 147 E CB 1.559 31.225 29.700 -0.057 0.000 1.174 147 E HN 0.571 nan 8.360 nan 0.000 0.417 148 K N 4.123 124.538 120.400 0.026 0.000 2.507 148 K HA 0.257 4.577 4.320 -0.000 0.000 0.253 148 K C -1.436 175.181 176.600 0.028 0.000 0.969 148 K CA -0.538 55.768 56.287 0.032 0.000 0.908 148 K CB 0.823 33.340 32.500 0.029 0.000 1.127 148 K HN 0.495 nan 8.250 nan 0.000 0.437 149 D N 4.086 124.508 120.400 0.036 0.000 2.454 149 D HA 0.280 4.920 4.640 -0.000 0.000 0.247 149 D C 0.472 176.802 176.300 0.050 0.000 1.129 149 D CA 0.503 54.528 54.000 0.042 0.000 0.877 149 D CB 1.143 41.974 40.800 0.052 0.000 1.082 149 D HN 0.864 nan 8.370 nan 0.000 0.537 150 G N 3.377 112.202 108.800 0.041 0.000 2.556 150 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.283 150 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.283 150 G C 0.635 175.558 174.900 0.038 0.000 1.177 150 G CA 0.242 45.366 45.100 0.040 0.000 0.978 150 G HN 0.543 nan 8.290 nan 0.000 0.554 151 L N 0.885 122.134 121.223 0.043 0.000 2.685 151 L HA 0.377 4.716 4.340 -0.000 0.000 0.233 151 L C 0.140 177.040 176.870 0.050 0.000 1.173 151 L CA -0.184 54.679 54.840 0.039 0.000 0.961 151 L CB -0.023 42.057 42.059 0.035 0.000 1.217 151 L HN 0.231 nan 8.230 nan 0.000 0.478 152 I N 1.644 122.250 120.570 0.060 0.000 2.359 152 I HA 0.272 4.441 4.170 -0.000 0.000 0.284 152 I C -0.437 175.720 176.117 0.066 0.000 1.018 152 I CA -0.258 61.084 61.300 0.070 0.000 1.173 152 I CB 1.868 39.921 38.000 0.089 0.000 1.326 152 I HN 0.031 nan 8.210 nan 0.000 0.462 153 L N 7.893 129.167 121.223 0.084 0.000 2.305 153 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 153 L C -0.037 176.948 176.870 0.191 0.000 1.013 153 L CA -0.093 54.817 54.840 0.116 0.000 0.819 153 L CB 1.420 43.535 42.059 0.094 0.000 1.227 153 L HN 0.735 nan 8.230 nan 0.000 0.417 154 T N 0.475 115.106 114.554 0.128 0.000 2.907 154 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 154 T C -0.508 174.200 174.700 0.014 0.000 1.043 154 T CA -0.668 61.461 62.100 0.049 0.000 1.003 154 T CB 2.001 70.839 68.868 -0.050 0.000 1.084 154 T HN 0.472 nan 8.240 nan 0.000 0.483 155 S N -0.707 114.895 115.700 -0.163 0.000 2.661 155 S HA 0.510 4.980 4.470 -0.000 0.000 0.285 155 S C 0.793 175.289 174.600 -0.174 0.000 1.138 155 S CA -0.951 57.146 58.200 -0.171 0.000 0.855 155 S CB 1.652 64.675 63.200 -0.294 0.000 1.136 155 S HN 0.701 nan 8.310 nan 0.000 0.484 156 R N 0.813 121.260 120.500 -0.088 0.000 2.066 156 R HA 0.288 4.628 4.340 -0.000 0.000 0.224 156 R C 1.163 177.488 176.300 0.041 0.000 1.122 156 R CA 0.991 57.084 56.100 -0.011 0.000 0.974 156 R CB -0.764 29.547 30.300 0.019 0.000 0.871 156 R HN 0.706 nan 8.270 nan 0.000 0.435 157 G N -1.002 107.792 108.800 -0.009 0.000 2.494 157 G HA2 0.216 4.176 3.960 -0.000 0.000 0.308 157 G HA3 0.216 4.176 3.960 -0.000 0.000 0.308 157 G C -2.484 172.388 174.900 -0.046 0.000 1.263 157 G CA -0.748 44.340 45.100 -0.020 0.000 0.840 157 G HN -0.235 nan 8.290 nan 0.000 0.479 158 P HA -0.021 nan 4.420 nan 0.000 0.216 158 P C 1.903 179.223 177.300 0.033 0.000 1.153 158 P CA 2.111 65.196 63.100 -0.026 0.000 0.858 158 P CB 0.044 31.727 31.700 -0.029 0.000 0.789 159 G N -1.538 107.296 108.800 0.057 0.000 2.776 159 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.209 159 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.209 159 G C 0.943 175.915 174.900 0.120 0.000 1.145 159 G CA 1.205 46.364 45.100 0.098 0.000 0.791 159 G HN 0.401 nan 8.290 nan 0.000 0.530 160 T N -3.942 110.668 114.554 0.094 0.000 3.091 160 T HA 0.242 4.592 4.350 -0.000 0.000 0.277 160 T C 2.018 176.807 174.700 0.148 0.000 0.996 160 T CA 0.602 62.769 62.100 0.112 0.000 0.897 160 T CB 0.422 69.327 68.868 0.062 0.000 1.109 160 T HN -0.012 nan 8.240 nan 0.000 0.534 161 S N 1.284 117.051 115.700 0.111 0.000 2.382 161 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 161 S C 1.236 175.893 174.600 0.095 0.000 1.027 161 S CA 1.115 59.370 58.200 0.091 0.000 0.991 161 S CB -0.531 62.626 63.200 -0.071 0.000 0.823 161 S HN 0.543 nan 8.310 nan 0.000 0.469 162 F N 1.810 121.822 119.950 0.104 0.000 2.113 162 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 162 F C 2.491 178.335 175.800 0.072 0.000 1.103 162 F CA 1.141 59.184 58.000 0.071 0.000 1.248 162 F CB -0.416 38.611 39.000 0.044 0.000 0.999 162 F HN 0.212 nan 8.300 nan 0.000 0.475 163 E N -0.281 120.090 120.200 0.285 0.000 2.051 163 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 163 E C 2.004 178.712 176.600 0.179 0.000 0.991 163 E CA 1.504 58.015 56.400 0.186 0.000 0.799 163 E CB -0.521 29.271 29.700 0.154 0.000 0.748 163 E HN 0.346 nan 8.360 nan 0.000 0.449 164 F N 1.938 121.913 119.950 0.041 0.000 2.043 164 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 164 F C 2.253 178.055 175.800 0.002 0.000 1.121 164 F CA 1.787 59.792 58.000 0.010 0.000 1.199 164 F CB -0.723 38.272 39.000 -0.008 0.000 0.968 164 F HN -0.027 nan 8.300 nan 0.000 0.478 165 A N 0.579 123.335 122.820 -0.107 0.000 1.908 165 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 165 A C 2.364 179.865 177.584 -0.139 0.000 1.181 165 A CA 1.879 53.778 52.037 -0.230 0.000 0.627 165 A CB -1.286 17.648 19.000 -0.110 0.000 0.818 165 A HN 0.533 nan 8.150 nan 0.000 0.445 166 L N -0.949 120.261 121.223 -0.022 0.000 2.201 166 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 166 L C 2.995 179.846 176.870 -0.032 0.000 1.105 166 L CA 0.736 55.576 54.840 0.000 0.000 0.775 166 L CB -0.435 41.659 42.059 0.058 0.000 0.913 166 L HN 0.462 nan 8.230 nan 0.000 0.440 167 A N 0.361 123.150 122.820 -0.052 0.000 1.930 167 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 167 A C 2.184 179.709 177.584 -0.099 0.000 1.175 167 A CA 1.254 53.260 52.037 -0.052 0.000 0.627 167 A CB -0.464 18.522 19.000 -0.024 0.000 0.815 167 A HN 0.329 nan 8.150 nan 0.000 0.443 168 I N -0.515 119.941 120.570 -0.190 0.000 2.202 168 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 168 I C 2.350 178.402 176.117 -0.109 0.000 1.091 168 I CA 1.077 62.262 61.300 -0.191 0.000 1.368 168 I CB -0.397 37.420 38.000 -0.304 0.000 1.058 168 I HN 0.138 nan 8.210 nan 0.000 0.410 169 V N 1.002 120.860 119.914 -0.092 0.000 2.287 169 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 169 V C 2.524 178.597 176.094 -0.034 0.000 1.053 169 V CA 2.384 64.653 62.300 -0.052 0.000 1.027 169 V CB -0.737 31.066 31.823 -0.033 0.000 0.646 169 V HN 0.534 nan 8.190 nan 0.000 0.447 170 E N 0.372 120.553 120.200 -0.031 0.000 2.077 170 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 170 E C 2.186 178.774 176.600 -0.018 0.000 0.989 170 E CA 1.482 57.871 56.400 -0.018 0.000 0.800 170 E CB -0.294 29.399 29.700 -0.012 0.000 0.746 170 E HN 0.559 nan 8.360 nan 0.000 0.452 171 A N 0.212 123.016 122.820 -0.027 0.000 1.933 171 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 171 A C 1.991 179.564 177.584 -0.017 0.000 1.175 171 A CA 1.154 53.179 52.037 -0.021 0.000 0.628 171 A CB -0.275 18.709 19.000 -0.027 0.000 0.814 171 A HN 0.292 nan 8.150 nan 0.000 0.444 172 L N -0.760 120.450 121.223 -0.023 0.000 2.253 172 L HA 0.125 4.464 4.340 -0.000 0.000 0.205 172 L C 1.518 178.381 176.870 -0.010 0.000 1.078 172 L CA 1.194 56.025 54.840 -0.015 0.000 0.805 172 L CB -0.302 41.746 42.059 -0.018 0.000 0.963 172 L HN 0.295 nan 8.230 nan 0.000 0.459 173 N N -0.752 117.940 118.700 -0.012 0.000 2.184 173 N HA 0.299 5.039 4.740 -0.000 0.000 0.206 173 N C 0.548 176.055 175.510 -0.006 0.000 1.151 173 N CA 0.876 53.921 53.050 -0.008 0.000 0.878 173 N CB 1.341 39.824 38.487 -0.008 0.000 1.014 173 N HN 0.257 nan 8.380 nan 0.000 0.512 174 G N 1.273 110.069 108.800 -0.007 0.000 2.663 174 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 174 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 174 G C 0.242 175.140 174.900 -0.003 0.000 1.288 174 G CA -0.486 44.611 45.100 -0.004 0.000 0.836 174 G HN 0.125 nan 8.290 nan 0.000 0.584 175 K N -0.121 120.278 120.400 -0.001 0.000 2.217 175 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 175 K C 2.140 178.741 176.600 0.001 0.000 1.051 175 K CA 1.431 57.718 56.287 0.000 0.000 0.952 175 K CB 0.142 32.643 32.500 0.001 0.000 0.736 175 K HN 0.594 nan 8.250 nan 0.000 0.453 176 E N 0.824 121.024 120.200 0.001 0.000 2.072 176 E HA -0.132 4.217 4.350 -0.000 0.000 0.190 176 E C 1.859 178.460 176.600 0.002 0.000 0.982 176 E CA 0.855 57.256 56.400 0.001 0.000 0.803 176 E CB 0.267 29.968 29.700 0.001 0.000 0.755 176 E HN 0.021 nan 8.360 nan 0.000 0.453 177 V N 1.106 121.020 119.914 0.001 0.000 2.515 177 V HA -0.203 3.916 4.120 -0.000 0.000 0.250 177 V C 2.331 178.427 176.094 0.003 0.000 1.058 177 V CA 1.550 63.850 62.300 0.001 0.000 1.064 177 V CB -0.572 31.250 31.823 -0.001 0.000 0.675 177 V HN 0.344 nan 8.190 nan 0.000 0.461 178 A N 0.324 123.145 122.820 0.002 0.000 1.873 178 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 178 A C 2.437 180.027 177.584 0.010 0.000 1.186 178 A CA 1.904 53.944 52.037 0.006 0.000 0.616 178 A CB -0.767 18.235 19.000 0.003 0.000 0.823 178 A HN 0.543 nan 8.150 nan 0.000 0.442 179 A N -0.672 122.152 122.820 0.007 0.000 1.933 179 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 179 A C 2.115 179.703 177.584 0.007 0.000 1.175 179 A CA 1.625 53.666 52.037 0.007 0.000 0.628 179 A CB -0.522 18.480 19.000 0.004 0.000 0.814 179 A HN 0.671 nan 8.150 nan 0.000 0.444 180 Q N -0.554 119.250 119.800 0.007 0.000 2.079 180 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 180 Q C 2.075 178.082 176.000 0.011 0.000 0.974 180 Q CA 1.569 57.377 55.803 0.007 0.000 0.840 180 Q CB -0.312 28.429 28.738 0.006 0.000 0.898 180 Q HN 0.487 nan 8.270 nan 0.000 0.430 181 V N 1.386 121.309 119.914 0.015 0.000 2.515 181 V HA -0.224 3.895 4.120 -0.000 0.000 0.250 181 V C 2.134 178.248 176.094 0.034 0.000 1.058 181 V CA 1.669 63.984 62.300 0.025 0.000 1.064 181 V CB -0.401 31.438 31.823 0.026 0.000 0.675 181 V HN 0.290 nan 8.190 nan 0.000 0.461 182 K N 0.101 120.518 120.400 0.027 0.000 2.365 182 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 182 K C 2.081 178.682 176.600 0.002 0.000 1.042 182 K CA 0.851 57.151 56.287 0.022 0.000 0.987 182 K CB -0.075 32.436 32.500 0.018 0.000 0.779 182 K HN 0.424 nan 8.250 nan 0.000 0.484 183 A N 2.231 125.053 122.820 0.004 0.000 1.835 183 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 183 A C -0.496 177.084 177.584 -0.006 0.000 1.199 183 A CA 0.982 53.017 52.037 -0.003 0.000 0.615 183 A CB -1.534 17.466 19.000 -0.000 0.000 0.838 183 A HN 0.318 nan 8.150 nan 0.000 0.444 184 P HA 0.027 nan 4.420 nan 0.000 0.233 184 P C 1.093 178.391 177.300 -0.003 0.000 1.167 184 P CA 0.411 63.512 63.100 0.001 0.000 0.770 184 P CB -0.051 31.655 31.700 0.010 0.000 0.837 185 L N -1.313 119.906 121.223 -0.007 0.000 2.201 185 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 185 L C 0.481 177.300 176.870 -0.085 0.000 1.105 185 L CA 0.444 55.267 54.840 -0.029 0.000 0.775 185 L CB -0.655 41.385 42.059 -0.031 0.000 0.913 185 L HN -0.227 nan 8.230 nan 0.000 0.440 186 V N -0.097 119.770 119.914 -0.078 0.000 6.263 186 V HA -0.258 3.862 4.120 -0.000 0.000 0.332 186 V C 0.332 176.344 176.094 -0.136 0.000 0.485 186 V CA 0.301 62.551 62.300 -0.084 0.000 0.671 186 V CB -2.353 29.433 31.823 -0.062 0.000 0.280 186 V HN 0.225 nan 8.190 nan 0.000 1.039 187 L N 0.034 121.161 121.223 -0.159 0.000 2.488 187 L HA 0.424 4.763 4.340 -0.000 0.000 0.249 187 L C 1.209 178.005 176.870 -0.123 0.000 1.151 187 L CA -0.241 54.476 54.840 -0.205 0.000 0.806 187 L CB 0.411 42.335 42.059 -0.225 0.000 1.261 187 L HN 0.492 nan 8.230 nan 0.000 0.484 188 K N 0.000 120.333 120.400 -0.111 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 188 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543