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 3fa3_1_O DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 M N 0.884 120.489 119.600 0.008 0.000 2.240 3 M HA 0.361 4.841 4.480 -0.000 0.000 0.333 3 M C -0.169 176.137 176.300 0.011 0.000 1.110 3 M CA -0.376 54.929 55.300 0.008 0.000 1.173 3 M CB 0.829 33.434 32.600 0.007 0.000 1.458 3 M HN 0.037 nan 8.290 nan 0.000 0.458 4 V N 1.471 121.392 119.914 0.011 0.000 2.334 4 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 4 V C 0.253 176.356 176.094 0.016 0.000 1.016 4 V CA -0.600 61.708 62.300 0.014 0.000 0.832 4 V CB 1.386 33.216 31.823 0.012 0.000 0.999 4 V HN 0.905 nan 8.190 nan 0.000 0.439 5 T N 4.001 118.568 114.554 0.022 0.000 2.884 5 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 5 T C 1.308 176.025 174.700 0.028 0.000 0.998 5 T CA 0.294 62.410 62.100 0.027 0.000 1.124 5 T CB 1.313 70.203 68.868 0.037 0.000 0.931 5 T HN 0.865 nan 8.240 nan 0.000 0.531 6 A N 4.236 127.073 122.820 0.028 0.000 2.125 6 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 6 A C 2.493 180.099 177.584 0.037 0.000 1.156 6 A CA 1.581 53.636 52.037 0.029 0.000 0.671 6 A CB -0.884 18.132 19.000 0.026 0.000 0.794 6 A HN 1.055 nan 8.150 nan 0.000 0.459 7 A N -0.083 122.765 122.820 0.048 0.000 2.070 7 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 7 A C 2.318 179.929 177.584 0.045 0.000 1.159 7 A CA 2.196 54.266 52.037 0.056 0.000 0.656 7 A CB -1.060 17.986 19.000 0.077 0.000 0.800 7 A HN 0.695 nan 8.150 nan 0.000 0.453 8 T N -2.781 111.796 114.554 0.038 0.000 2.851 8 T HA -0.075 4.275 4.350 -0.000 0.000 0.262 8 T C 1.981 176.698 174.700 0.029 0.000 1.043 8 T CA 1.458 63.578 62.100 0.033 0.000 1.140 8 T CB -0.587 68.299 68.868 0.029 0.000 0.872 8 T HN 0.341 nan 8.240 nan 0.000 0.446 9 S N 1.896 117.612 115.700 0.027 0.000 2.402 9 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 9 S C 1.837 176.451 174.600 0.024 0.000 1.021 9 S CA 0.739 58.954 58.200 0.025 0.000 0.974 9 S CB -0.538 62.677 63.200 0.024 0.000 0.800 9 S HN 0.294 nan 8.310 nan 0.000 0.484 10 L N 1.785 123.023 121.223 0.025 0.000 2.109 10 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 10 L C 2.340 179.220 176.870 0.016 0.000 1.086 10 L CA 1.429 56.280 54.840 0.019 0.000 0.760 10 L CB -0.451 41.620 42.059 0.021 0.000 0.910 10 L HN 0.092 nan 8.230 nan 0.000 0.437 11 R N -0.090 120.424 120.500 0.023 0.000 2.073 11 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 11 R C 2.529 178.843 176.300 0.023 0.000 1.134 11 R CA 1.933 58.047 56.100 0.023 0.000 0.952 11 R CB -0.314 30.004 30.300 0.029 0.000 0.850 11 R HN 0.482 nan 8.270 nan 0.000 0.433 12 R N -0.330 120.185 120.500 0.024 0.000 2.193 12 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 12 R C 1.789 178.104 176.300 0.024 0.000 1.055 12 R CA 1.137 57.252 56.100 0.025 0.000 0.995 12 R CB -0.169 30.145 30.300 0.024 0.000 0.893 12 R HN 0.232 nan 8.270 nan 0.000 0.459 13 A N 1.848 124.682 122.820 0.022 0.000 1.897 13 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 13 A C 2.207 179.804 177.584 0.022 0.000 1.181 13 A CA 0.715 52.766 52.037 0.023 0.000 0.620 13 A CB -0.364 18.648 19.000 0.021 0.000 0.821 13 A HN 0.303 nan 8.150 nan 0.000 0.443 14 L N -0.456 120.775 121.223 0.013 0.000 2.275 14 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 14 L C 2.035 178.918 176.870 0.021 0.000 1.119 14 L CA 1.028 55.872 54.840 0.006 0.000 0.790 14 L CB -0.383 41.669 42.059 -0.012 0.000 0.919 14 L HN 0.486 nan 8.230 nan 0.000 0.443 15 E N -0.328 119.888 120.200 0.027 0.000 2.482 15 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 15 E C 0.393 177.013 176.600 0.033 0.000 1.047 15 E CA -0.003 56.417 56.400 0.033 0.000 0.869 15 E CB -0.080 29.639 29.700 0.033 0.000 0.836 15 E HN 0.265 nan 8.360 nan 0.000 0.520 16 N N 1.150 119.870 118.700 0.034 0.000 2.699 16 N HA 0.092 4.832 4.740 -0.000 0.000 0.232 16 N C -2.180 173.356 175.510 0.044 0.000 1.027 16 N CA -2.462 50.609 53.050 0.036 0.000 0.920 16 N CB 1.092 39.599 38.487 0.034 0.000 1.148 16 N HN -0.283 nan 8.380 nan 0.000 0.509 17 P HA -0.176 nan 4.420 nan 0.000 0.219 17 P C 0.344 177.678 177.300 0.057 0.000 1.149 17 P CA 1.220 64.348 63.100 0.047 0.000 0.835 17 P CB 0.364 32.086 31.700 0.037 0.000 0.778 18 D N -1.298 119.133 120.400 0.052 0.000 2.183 18 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 18 D C 0.704 177.058 176.300 0.090 0.000 0.969 18 D CA 0.763 54.797 54.000 0.057 0.000 0.842 18 D CB -0.545 40.280 40.800 0.041 0.000 0.957 18 D HN 0.114 nan 8.370 nan 0.000 0.484 19 S N -0.052 115.703 115.700 0.093 0.000 2.563 19 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 19 S C -0.118 174.607 174.600 0.208 0.000 1.331 19 S CA 0.023 58.294 58.200 0.118 0.000 1.047 19 S CB 0.449 63.692 63.200 0.073 0.000 0.859 19 S HN 0.189 nan 8.310 nan 0.000 0.514 20 F N 3.106 123.070 119.950 0.024 0.000 2.689 20 F HA 0.399 4.926 4.527 -0.000 0.000 0.332 20 F C -1.513 174.304 175.800 0.029 0.000 1.209 20 F CA -0.882 57.134 58.000 0.026 0.000 1.028 20 F CB 0.689 39.711 39.000 0.036 0.000 1.291 20 F HN 0.286 nan 8.300 nan 0.000 0.500 21 I N 7.320 127.559 120.570 -0.552 0.000 2.301 21 I HA 0.249 4.418 4.170 -0.000 0.000 0.292 21 I C -0.258 175.556 176.117 -0.506 0.000 1.046 21 I CA -0.686 60.381 61.300 -0.389 0.000 1.282 21 I CB 0.824 38.678 38.000 -0.243 0.000 1.409 21 I HN 0.257 nan 8.210 nan 0.000 0.484 22 V N 6.437 126.241 119.914 -0.183 0.000 2.353 22 V HA 0.514 4.634 4.120 -0.000 0.000 0.264 22 V C 0.670 176.795 176.094 0.052 0.000 1.049 22 V CA -0.513 61.796 62.300 0.015 0.000 0.896 22 V CB 0.908 32.899 31.823 0.279 0.000 1.025 22 V HN 0.848 nan 8.190 nan 0.000 0.475 23 A N 8.318 131.111 122.820 -0.043 0.000 2.431 23 A HA 0.737 5.057 4.320 -0.000 0.000 0.318 23 A C -2.603 174.973 177.584 -0.013 0.000 1.330 23 A CA -1.672 50.335 52.037 -0.050 0.000 0.804 23 A CB 0.864 19.819 19.000 -0.074 0.000 1.135 23 A HN 0.567 nan 8.150 nan 0.000 0.483 24 P HA 0.118 nan 4.420 nan 0.000 0.271 24 P C 0.611 177.927 177.300 0.027 0.000 1.226 24 P CA 0.515 63.542 63.100 -0.121 0.000 0.765 24 P CB 0.933 32.282 31.700 -0.586 0.000 0.835 25 G N 3.333 112.217 108.800 0.140 0.000 2.327 25 G HA2 0.265 4.224 3.960 -0.000 0.000 0.278 25 G HA3 0.265 4.224 3.960 -0.000 0.000 0.278 25 G C 0.031 174.979 174.900 0.080 0.000 1.145 25 G CA -0.147 45.064 45.100 0.185 0.000 1.097 25 G HN 0.365 nan 8.290 nan 0.000 0.430 26 V N 2.963 122.890 119.914 0.021 0.000 2.966 26 V HA 0.524 4.644 4.120 -0.000 0.000 0.317 26 V C 0.412 176.521 176.094 0.025 0.000 1.070 26 V CA -0.294 61.994 62.300 -0.020 0.000 1.008 26 V CB 1.759 33.532 31.823 -0.082 0.000 1.070 26 V HN 0.860 nan 8.190 nan 0.000 0.457 27 Y N -0.066 120.190 120.300 -0.074 0.000 2.729 27 Y HA 0.493 5.043 4.550 -0.000 0.000 0.266 27 Y C -0.217 175.643 175.900 -0.067 0.000 1.064 27 Y CA -0.231 57.823 58.100 -0.077 0.000 1.251 27 Y CB 0.421 38.851 38.460 -0.051 0.000 1.379 27 Y HN 0.675 nan 8.280 nan 0.000 0.569 28 D N -0.648 119.555 120.400 -0.328 0.000 2.992 28 D HA 0.239 4.879 4.640 -0.000 0.000 0.349 28 D C 1.223 177.389 176.300 -0.224 0.000 1.393 28 D CA -0.077 53.787 54.000 -0.227 0.000 0.887 28 D CB 0.447 41.113 40.800 -0.224 0.000 1.447 28 D HN 0.077 nan 8.370 nan 0.000 0.524 29 G N 0.231 108.938 108.800 -0.156 0.000 2.639 29 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 29 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 29 G C 1.672 176.492 174.900 -0.132 0.000 1.267 29 G CA 1.841 46.870 45.100 -0.119 0.000 0.801 29 G HN 0.436 nan 8.290 nan 0.000 0.592 30 L N 1.278 122.420 121.223 -0.136 0.000 1.997 30 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 30 L C 3.370 180.148 176.870 -0.154 0.000 1.074 30 L CA 2.085 56.854 54.840 -0.119 0.000 0.763 30 L CB -0.770 41.229 42.059 -0.099 0.000 0.890 30 L HN 0.412 nan 8.230 nan 0.000 0.434 31 S N -0.004 115.525 115.700 -0.285 0.000 2.387 31 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 31 S C 2.130 176.640 174.600 -0.150 0.000 1.035 31 S CA 1.076 59.116 58.200 -0.266 0.000 1.014 31 S CB -0.726 62.161 63.200 -0.520 0.000 0.836 31 S HN 0.462 nan 8.310 nan 0.000 0.466 32 A N 2.687 125.420 122.820 -0.145 0.000 1.873 32 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 32 A C 2.362 179.923 177.584 -0.038 0.000 1.186 32 A CA 1.060 53.049 52.037 -0.081 0.000 0.616 32 A CB -0.471 18.480 19.000 -0.083 0.000 0.823 32 A HN 0.325 nan 8.150 nan 0.000 0.442 33 R N -0.334 120.141 120.500 -0.042 0.000 2.091 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 33 R C 2.165 178.467 176.300 0.004 0.000 1.136 33 R CA 1.421 57.511 56.100 -0.017 0.000 0.959 33 R CB -1.263 29.025 30.300 -0.020 0.000 0.856 33 R HN 0.425 nan 8.270 nan 0.000 0.437 34 V N 1.311 121.224 119.914 -0.002 0.000 2.214 34 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 34 V C 2.588 178.725 176.094 0.070 0.000 1.047 34 V CA 2.061 64.375 62.300 0.023 0.000 0.998 34 V CB -1.086 30.742 31.823 0.009 0.000 0.633 34 V HN 0.382 nan 8.190 nan 0.000 0.446 35 A N -0.131 122.729 122.820 0.067 0.000 1.882 35 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 35 A C 2.135 179.864 177.584 0.241 0.000 1.253 35 A CA 2.576 54.697 52.037 0.140 0.000 0.664 35 A CB -0.973 18.032 19.000 0.008 0.000 0.838 35 A HN 0.398 nan 8.150 nan 0.000 0.460 36 L N -0.287 121.014 121.223 0.130 0.000 1.978 36 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 36 L C 2.866 179.787 176.870 0.084 0.000 1.075 36 L CA 2.425 57.330 54.840 0.109 0.000 0.767 36 L CB -1.426 40.664 42.059 0.052 0.000 0.890 36 L HN 0.489 nan 8.230 nan 0.000 0.434 37 S N -1.183 114.552 115.700 0.058 0.000 2.419 37 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 37 S C 1.858 176.477 174.600 0.032 0.000 1.019 37 S CA 1.018 59.239 58.200 0.034 0.000 0.982 37 S CB -0.207 63.007 63.200 0.023 0.000 0.789 37 S HN 0.471 nan 8.310 nan 0.000 0.490 38 A N -0.405 122.458 122.820 0.071 0.000 2.235 38 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 38 A C 1.677 179.192 177.584 -0.114 0.000 1.172 38 A CA 1.021 53.073 52.037 0.025 0.000 0.786 38 A CB -0.934 18.144 19.000 0.130 0.000 0.804 38 A HN 1.228 nan 8.150 nan 0.000 0.479 39 G N -2.080 106.683 108.800 -0.063 0.000 2.195 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.224 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.224 39 G C 0.091 174.917 174.900 -0.124 0.000 0.990 39 G CA -0.120 44.905 45.100 -0.125 0.000 0.639 39 G HN 0.335 nan 8.290 nan 0.000 0.514 40 F N 1.730 121.691 119.950 0.017 0.000 2.572 40 F HA 0.282 4.809 4.527 -0.000 0.000 0.370 40 F C 1.398 177.212 175.800 0.023 0.000 1.103 40 F CA 0.531 58.547 58.000 0.027 0.000 1.286 40 F CB 0.622 39.643 39.000 0.035 0.000 1.105 40 F HN -0.050 nan 8.300 nan 0.000 0.583 41 D N 1.907 122.449 120.400 0.236 0.000 2.339 41 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 41 D C 0.125 176.491 176.300 0.111 0.000 1.050 41 D CA 0.464 54.543 54.000 0.132 0.000 0.856 41 D CB 0.430 41.288 40.800 0.097 0.000 0.922 41 D HN 0.451 nan 8.370 nan 0.000 0.518 42 A N 0.287 123.187 122.820 0.132 0.000 2.589 42 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 42 A C -1.473 176.142 177.584 0.052 0.000 1.062 42 A CA -0.609 51.472 52.037 0.073 0.000 0.686 42 A CB 1.134 20.160 19.000 0.042 0.000 1.282 42 A HN 0.040 nan 8.150 nan 0.000 0.404 43 L N 1.231 122.476 121.223 0.035 0.000 2.354 43 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 43 L C -1.114 175.800 176.870 0.073 0.000 1.005 43 L CA -0.837 54.014 54.840 0.019 0.000 0.819 43 L CB 2.057 44.112 42.059 -0.007 0.000 1.311 43 L HN 0.812 nan 8.230 nan 0.000 0.423 44 Y N 3.348 123.615 120.300 -0.054 0.000 2.331 44 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 44 Y C -0.263 175.633 175.900 -0.005 0.000 0.976 44 Y CA -0.890 57.196 58.100 -0.024 0.000 1.137 44 Y CB 1.544 39.976 38.460 -0.046 0.000 1.172 44 Y HN 0.530 nan 8.280 nan 0.000 0.478 45 M N 6.806 126.050 119.600 -0.593 0.000 2.105 45 M HA 0.180 4.660 4.480 -0.000 0.000 0.350 45 M C -0.398 175.341 176.300 -0.935 0.000 1.308 45 M CA -0.120 54.836 55.300 -0.574 0.000 1.108 45 M CB 0.522 32.939 32.600 -0.304 0.000 1.622 45 M HN 0.842 nan 8.290 nan 0.000 0.468 46 T N 3.472 117.682 114.554 -0.574 0.000 2.749 46 T HA 0.361 4.711 4.350 -0.000 0.000 0.295 46 T C 1.294 175.945 174.700 -0.082 0.000 0.936 46 T CA 0.068 61.995 62.100 -0.288 0.000 1.060 46 T CB 0.992 69.806 68.868 -0.089 0.000 0.904 46 T HN 0.886 nan 8.240 nan 0.000 0.500 47 G N 3.586 112.411 108.800 0.041 0.000 2.469 47 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 47 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 47 G C 1.731 176.685 174.900 0.091 0.000 1.150 47 G CA 0.909 46.067 45.100 0.095 0.000 0.763 47 G HN 0.972 nan 8.290 nan 0.000 0.561 48 A N 0.637 123.512 122.820 0.090 0.000 1.930 48 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 48 A C 2.651 180.262 177.584 0.044 0.000 1.175 48 A CA 1.986 54.083 52.037 0.099 0.000 0.627 48 A CB -0.824 18.273 19.000 0.161 0.000 0.815 48 A HN 0.549 nan 8.150 nan 0.000 0.443 49 G N -1.983 106.798 108.800 -0.032 0.000 2.572 49 G HA2 0.057 4.017 3.960 -0.000 0.000 0.216 49 G HA3 0.057 4.017 3.960 -0.000 0.000 0.216 49 G C 1.380 176.254 174.900 -0.044 0.000 1.133 49 G CA 1.362 46.393 45.100 -0.114 0.000 0.791 49 G HN 0.420 nan 8.290 nan 0.000 0.538 50 T N 1.154 115.722 114.554 0.023 0.000 2.894 50 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 50 T C 2.853 177.572 174.700 0.031 0.000 1.043 50 T CA 1.014 63.135 62.100 0.034 0.000 1.141 50 T CB -0.162 68.714 68.868 0.014 0.000 0.873 50 T HN 0.308 nan 8.240 nan 0.000 0.449 51 A N 1.802 124.663 122.820 0.069 0.000 1.892 51 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 51 A C 2.596 180.231 177.584 0.084 0.000 1.188 51 A CA 2.083 54.193 52.037 0.121 0.000 0.631 51 A CB -1.243 17.831 19.000 0.124 0.000 0.822 51 A HN 0.501 nan 8.150 nan 0.000 0.447 52 A N -0.631 122.202 122.820 0.022 0.000 1.849 52 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 52 A C 2.585 180.158 177.584 -0.018 0.000 1.202 52 A CA 2.793 54.813 52.037 -0.028 0.000 0.629 52 A CB -1.250 17.664 19.000 -0.145 0.000 0.834 52 A HN 0.770 nan 8.150 nan 0.000 0.447 53 S N -1.072 114.623 115.700 -0.008 0.000 2.338 53 S HA -0.108 4.362 4.470 -0.000 0.000 0.218 53 S C 1.929 176.548 174.600 0.032 0.000 1.032 53 S CA 1.649 59.904 58.200 0.092 0.000 0.999 53 S CB -0.668 62.721 63.200 0.315 0.000 0.905 53 S HN 0.286 nan 8.310 nan 0.000 0.439 54 V N 1.224 121.113 119.914 -0.043 0.000 2.407 54 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 54 V C 2.058 178.043 176.094 -0.182 0.000 1.055 54 V CA 1.925 64.112 62.300 -0.187 0.000 1.049 54 V CB -0.666 30.897 31.823 -0.433 0.000 0.662 54 V HN 0.620 nan 8.190 nan 0.000 0.455 55 H N -1.263 117.822 119.070 0.025 0.000 3.058 55 H HA 0.314 4.870 4.556 -0.000 0.000 0.266 55 H C 1.792 177.131 175.328 0.019 0.000 1.135 55 H CA 0.412 56.472 56.048 0.020 0.000 1.174 55 H CB 0.551 30.325 29.762 0.020 0.000 1.581 55 H HN 0.434 nan 8.280 nan 0.000 0.553 56 G N 1.835 110.708 108.800 0.122 0.000 2.305 56 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 56 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 56 G C 0.132 175.076 174.900 0.073 0.000 1.036 56 G CA 0.905 46.051 45.100 0.077 0.000 0.887 56 G HN 0.419 nan 8.290 nan 0.000 0.505 57 Q N -1.279 118.575 119.800 0.090 0.000 2.544 57 Q HA 0.796 5.136 4.340 -0.000 0.000 0.291 57 Q C 0.189 176.231 176.000 0.070 0.000 1.068 57 Q CA 0.108 55.954 55.803 0.071 0.000 0.785 57 Q CB 1.498 30.278 28.738 0.070 0.000 1.481 57 Q HN 1.098 nan 8.270 nan 0.000 0.430 58 A N 0.828 123.683 122.820 0.060 0.000 2.386 58 A HA 0.208 4.528 4.320 -0.000 0.000 0.248 58 A C -0.400 177.234 177.584 0.085 0.000 1.082 58 A CA 0.054 52.133 52.037 0.069 0.000 0.789 58 A CB 0.044 19.077 19.000 0.055 0.000 1.025 58 A HN 0.712 nan 8.150 nan 0.000 0.490 59 D N 1.126 121.589 120.400 0.105 0.000 2.541 59 D HA 0.257 4.897 4.640 -0.000 0.000 0.231 59 D C -0.137 176.221 176.300 0.097 0.000 1.163 59 D CA 0.389 54.459 54.000 0.116 0.000 1.077 59 D CB -0.736 40.154 40.800 0.151 0.000 1.110 59 D HN 0.350 nan 8.370 nan 0.000 0.499 60 L N 1.498 122.770 121.223 0.081 0.000 3.288 60 L HA 0.412 4.752 4.340 -0.000 0.000 0.293 60 L C 1.171 178.078 176.870 0.062 0.000 1.294 60 L CA -0.540 54.338 54.840 0.063 0.000 1.006 60 L CB 0.505 42.591 42.059 0.046 0.000 1.407 60 L HN 0.350 nan 8.230 nan 0.000 0.592 61 G N 0.710 109.561 108.800 0.085 0.000 2.359 61 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.298 61 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.298 61 G C 0.512 175.463 174.900 0.085 0.000 1.030 61 G CA 0.661 45.820 45.100 0.099 0.000 1.149 61 G HN 0.482 nan 8.290 nan 0.000 0.512 62 I N -0.857 119.761 120.570 0.081 0.000 3.616 62 I HA 0.069 4.239 4.170 -0.000 0.000 0.296 62 I C 1.688 177.828 176.117 0.038 0.000 1.226 62 I CA -0.084 61.228 61.300 0.020 0.000 1.394 62 I CB 0.327 38.315 38.000 -0.020 0.000 1.171 62 I HN 0.396 nan 8.210 nan 0.000 0.442 63 C N 2.056 121.451 119.300 0.158 0.000 2.662 63 C HA 0.282 4.742 4.460 -0.000 0.000 0.420 63 C C 1.155 176.226 174.990 0.134 0.000 1.314 63 C CA -0.317 58.827 59.018 0.210 0.000 1.963 63 C CB -0.225 27.629 27.740 0.189 0.000 2.686 63 C HN 0.445 nan 8.230 nan 0.000 0.609 64 T N 0.802 115.383 114.554 0.045 0.000 2.950 64 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 64 T C 0.841 175.298 174.700 -0.405 0.000 1.035 64 T CA -0.789 61.255 62.100 -0.094 0.000 1.028 64 T CB 0.860 69.704 68.868 -0.039 0.000 1.109 64 T HN 0.493 nan 8.240 nan 0.000 0.514 65 L N 1.987 122.733 121.223 -0.794 0.000 2.054 65 L HA -0.227 4.113 4.340 -0.000 0.000 0.220 65 L C 1.916 178.584 176.870 -0.336 0.000 1.081 65 L CA 2.383 56.721 54.840 -0.836 0.000 0.780 65 L CB -1.455 40.298 42.059 -0.510 0.000 0.893 65 L HN 0.795 nan 8.230 nan 0.000 0.438 66 N N 0.017 118.599 118.700 -0.196 0.000 2.104 66 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 66 N C 1.467 176.907 175.510 -0.116 0.000 1.024 66 N CA 1.657 54.638 53.050 -0.114 0.000 0.853 66 N CB -0.611 37.837 38.487 -0.066 0.000 1.008 66 N HN 0.522 nan 8.380 nan 0.000 0.424 67 D N 0.314 120.646 120.400 -0.113 0.000 2.084 67 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 67 D C 1.895 178.119 176.300 -0.127 0.000 0.985 67 D CA 0.942 54.880 54.000 -0.102 0.000 0.826 67 D CB -0.204 40.566 40.800 -0.049 0.000 0.978 67 D HN 0.186 nan 8.370 nan 0.000 0.456 68 M N 0.394 119.909 119.600 -0.142 0.000 2.175 68 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 68 M C 2.147 178.329 176.300 -0.196 0.000 1.063 68 M CA 0.928 56.161 55.300 -0.112 0.000 1.119 68 M CB -0.730 31.850 32.600 -0.034 0.000 1.377 68 M HN 0.026 nan 8.290 nan 0.000 0.415 69 R N 0.789 121.176 120.500 -0.187 0.000 2.055 69 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 69 R C 2.059 178.220 176.300 -0.231 0.000 1.135 69 R CA 1.562 57.501 56.100 -0.268 0.000 0.959 69 R CB -0.612 29.631 30.300 -0.095 0.000 0.854 69 R HN 0.237 nan 8.270 nan 0.000 0.431 70 A N 1.980 124.707 122.820 -0.156 0.000 1.881 70 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 70 A C 2.150 179.645 177.584 -0.148 0.000 1.215 70 A CA 2.091 54.050 52.037 -0.130 0.000 0.648 70 A CB -1.325 17.613 19.000 -0.104 0.000 0.832 70 A HN 0.709 nan 8.150 nan 0.000 0.455 71 N N -0.411 118.197 118.700 -0.153 0.000 2.061 71 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 71 N C 1.981 177.383 175.510 -0.179 0.000 1.030 71 N CA 1.357 54.320 53.050 -0.145 0.000 0.856 71 N CB -0.245 38.167 38.487 -0.125 0.000 1.023 71 N HN 0.464 nan 8.380 nan 0.000 0.424 72 A N 1.012 123.677 122.820 -0.258 0.000 1.883 72 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 72 A C 2.039 179.475 177.584 -0.247 0.000 1.186 72 A CA 1.597 53.441 52.037 -0.322 0.000 0.624 72 A CB -0.783 17.845 19.000 -0.619 0.000 0.822 72 A HN 0.531 nan 8.150 nan 0.000 0.444 73 E N -0.681 119.381 120.200 -0.230 0.000 2.110 73 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 73 E C 2.018 178.550 176.600 -0.114 0.000 0.988 73 E CA 1.761 58.066 56.400 -0.158 0.000 0.804 73 E CB -0.164 29.455 29.700 -0.136 0.000 0.745 73 E HN 0.763 nan 8.360 nan 0.000 0.458 74 M N -0.528 119.005 119.600 -0.112 0.000 2.288 74 M HA 0.008 4.488 4.480 -0.000 0.000 0.266 74 M C 1.732 177.981 176.300 -0.086 0.000 1.072 74 M CA 1.416 56.664 55.300 -0.088 0.000 1.132 74 M CB -0.328 32.225 32.600 -0.079 0.000 1.386 74 M HN 0.022 nan 8.290 nan 0.000 0.432 75 I N 0.635 121.143 120.570 -0.103 0.000 2.179 75 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 75 I C 1.977 178.050 176.117 -0.074 0.000 1.088 75 I CA 1.509 62.753 61.300 -0.094 0.000 1.357 75 I CB -0.564 37.370 38.000 -0.111 0.000 1.051 75 I HN 0.382 nan 8.210 nan 0.000 0.409 76 S N 0.598 116.249 115.700 -0.081 0.000 2.507 76 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 76 S C 1.507 176.082 174.600 -0.041 0.000 0.988 76 S CA 0.813 58.980 58.200 -0.055 0.000 0.944 76 S CB -0.303 62.863 63.200 -0.057 0.000 0.762 76 S HN 0.461 nan 8.310 nan 0.000 0.526 77 N N 0.659 119.330 118.700 -0.047 0.000 2.348 77 N HA 0.281 5.021 4.740 -0.000 0.000 0.183 77 N C 1.400 176.891 175.510 -0.031 0.000 1.094 77 N CA 0.129 53.158 53.050 -0.036 0.000 0.885 77 N CB 0.064 38.527 38.487 -0.040 0.000 1.065 77 N HN 0.334 nan 8.380 nan 0.000 0.472 78 I N 0.398 120.947 120.570 -0.035 0.000 2.145 78 I HA -0.197 3.972 4.170 -0.000 0.000 0.244 78 I C 1.035 177.142 176.117 -0.017 0.000 1.075 78 I CA 1.160 62.443 61.300 -0.028 0.000 1.332 78 I CB -0.068 37.913 38.000 -0.032 0.000 1.033 78 I HN -0.051 nan 8.210 nan 0.000 0.410 79 S N 0.949 116.641 115.700 -0.012 0.000 2.653 79 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 79 S C -1.641 172.958 174.600 -0.001 0.000 1.221 79 S CA -1.581 56.617 58.200 -0.003 0.000 1.149 79 S CB 0.847 64.052 63.200 0.008 0.000 1.029 79 S HN -0.043 nan 8.310 nan 0.000 0.481 80 P HA -0.036 nan 4.420 nan 0.000 0.225 80 P C 1.220 178.523 177.300 0.006 0.000 1.156 80 P CA 0.703 63.802 63.100 -0.002 0.000 0.787 80 P CB -0.027 31.670 31.700 -0.005 0.000 0.802 81 S N -1.943 113.762 115.700 0.009 0.000 2.562 81 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 81 S C 0.815 175.427 174.600 0.020 0.000 0.975 81 S CA 0.009 58.217 58.200 0.014 0.000 0.918 81 S CB -1.334 61.874 63.200 0.014 0.000 0.772 81 S HN -0.009 nan 8.310 nan 0.000 0.531 82 T N 5.168 119.734 114.554 0.020 0.000 2.723 82 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 82 T C -2.733 171.982 174.700 0.027 0.000 0.925 82 T CA -1.181 60.936 62.100 0.029 0.000 1.030 82 T CB 1.004 69.892 68.868 0.034 0.000 0.905 82 T HN 0.205 nan 8.240 nan 0.000 0.502 83 P HA 0.162 nan 4.420 nan 0.000 0.266 83 P C -0.826 176.493 177.300 0.033 0.000 1.195 83 P CA -0.256 62.864 63.100 0.033 0.000 0.768 83 P CB 0.475 32.195 31.700 0.032 0.000 0.838 84 V N 4.991 124.926 119.914 0.034 0.000 2.495 84 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 84 V C 0.331 176.471 176.094 0.075 0.000 1.031 84 V CA -0.522 61.798 62.300 0.034 0.000 0.871 84 V CB 1.548 33.368 31.823 -0.006 0.000 0.988 84 V HN 0.355 nan 8.190 nan 0.000 0.432 85 I N 4.188 124.824 120.570 0.109 0.000 2.312 85 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 85 I C 0.460 176.680 176.117 0.173 0.000 1.008 85 I CA -0.035 61.384 61.300 0.198 0.000 1.226 85 I CB 1.385 39.554 38.000 0.282 0.000 1.371 85 I HN 0.727 nan 8.210 nan 0.000 0.468 86 A N 5.093 128.025 122.820 0.186 0.000 2.337 86 A HA 0.407 4.727 4.320 -0.000 0.000 0.329 86 A C -0.548 177.102 177.584 0.109 0.000 1.146 86 A CA -0.659 51.411 52.037 0.056 0.000 0.800 86 A CB 0.971 19.955 19.000 -0.026 0.000 1.220 86 A HN 0.645 nan 8.150 nan 0.000 0.472 87 D N 1.445 121.791 120.400 -0.089 0.000 2.455 87 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 87 D C 0.558 176.867 176.300 0.015 0.000 1.138 87 D CA 0.973 54.779 54.000 -0.324 0.000 0.877 87 D CB 1.124 41.933 40.800 0.016 0.000 1.187 87 D HN 0.527 nan 8.370 nan 0.000 0.451 88 A N 3.864 126.637 122.820 -0.078 0.000 2.610 88 A HA 0.176 4.496 4.320 -0.000 0.000 0.291 88 A C 0.847 178.326 177.584 -0.175 0.000 1.116 88 A CA -0.158 51.931 52.037 0.087 0.000 0.963 88 A CB 0.250 19.199 19.000 -0.084 0.000 1.220 88 A HN 0.664 nan 8.150 nan 0.000 0.530 89 D N 0.331 120.679 120.400 -0.087 0.000 3.910 89 D HA -0.278 4.362 4.640 -0.000 0.000 0.153 89 D C 1.368 177.553 176.300 -0.191 0.000 0.802 89 D CA 3.025 56.950 54.000 -0.123 0.000 1.009 89 D CB -1.100 39.604 40.800 -0.161 0.000 0.453 89 D HN 0.663 nan 8.370 nan 0.000 0.422 90 T N -2.303 112.057 114.554 -0.323 0.000 3.086 90 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 90 T C 1.411 175.934 174.700 -0.295 0.000 1.074 90 T CA 1.095 63.070 62.100 -0.208 0.000 0.988 90 T CB 0.675 69.467 68.868 -0.128 0.000 0.988 90 T HN 1.115 nan 8.240 nan 0.000 0.530 91 G N 1.448 109.874 108.800 -0.623 0.000 2.157 91 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 91 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 91 G C 0.377 175.070 174.900 -0.344 0.000 0.982 91 G CA -0.123 44.676 45.100 -0.502 0.000 0.650 91 G HN 0.704 nan 8.290 nan 0.000 0.527 92 Y N -2.115 118.177 120.300 -0.012 0.000 4.032 92 Y HA 0.007 4.557 4.550 -0.000 0.000 0.230 92 Y C 1.610 177.507 175.900 -0.004 0.000 1.202 92 Y CA 1.588 59.685 58.100 -0.005 0.000 1.878 92 Y CB -1.538 36.915 38.460 -0.011 0.000 1.586 92 Y HN 2.025 nan 8.280 nan 0.000 0.673 93 G N -1.573 107.250 108.800 0.038 0.000 2.320 93 G HA2 0.448 4.408 3.960 -0.000 0.000 0.274 93 G HA3 0.448 4.408 3.960 -0.000 0.000 0.274 93 G C 0.199 175.104 174.900 0.008 0.000 1.324 93 G CA -0.276 44.844 45.100 0.033 0.000 0.957 93 G HN 0.791 nan 8.290 nan 0.000 0.481 94 G N -0.292 108.515 108.800 0.012 0.000 2.486 94 G HA2 0.502 4.462 3.960 -0.000 0.000 0.272 94 G HA3 0.502 4.462 3.960 -0.000 0.000 0.272 94 G C -0.817 174.083 174.900 0.000 0.000 1.426 94 G CA 0.432 45.534 45.100 0.004 0.000 1.058 94 G HN 0.548 nan 8.290 nan 0.000 0.531 95 P HA -0.002 nan 4.420 nan 0.000 0.216 95 P C 1.944 179.244 177.300 0.000 0.000 1.153 95 P CA 0.608 63.705 63.100 -0.006 0.000 0.844 95 P CB 0.064 31.759 31.700 -0.009 0.000 0.787 96 I N -1.595 118.977 120.570 0.003 0.000 2.194 96 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 96 I C 2.416 178.539 176.117 0.009 0.000 1.093 96 I CA 1.652 62.955 61.300 0.006 0.000 1.355 96 I CB -0.825 37.178 38.000 0.007 0.000 1.046 96 I HN -0.091 nan 8.210 nan 0.000 0.413 97 M N -0.233 119.377 119.600 0.017 0.000 2.117 97 M HA -0.136 4.343 4.480 -0.000 0.000 0.262 97 M C 2.489 178.804 176.300 0.025 0.000 1.065 97 M CA 1.557 56.877 55.300 0.033 0.000 1.114 97 M CB -0.915 31.717 32.600 0.055 0.000 1.361 97 M HN 0.106 nan 8.290 nan 0.000 0.408 98 V N 0.141 120.058 119.914 0.005 0.000 2.594 98 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 98 V C 2.515 178.594 176.094 -0.024 0.000 1.069 98 V CA 1.591 63.882 62.300 -0.015 0.000 1.082 98 V CB -1.156 30.658 31.823 -0.015 0.000 0.680 98 V HN 0.478 nan 8.190 nan 0.000 0.469 99 A N -0.201 122.613 122.820 -0.010 0.000 1.935 99 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 99 A C 2.362 179.932 177.584 -0.024 0.000 1.178 99 A CA 0.572 52.604 52.037 -0.008 0.000 0.640 99 A CB -0.268 18.734 19.000 0.003 0.000 0.825 99 A HN 0.414 nan 8.150 nan 0.000 0.447 100 R N -0.046 120.444 120.500 -0.018 0.000 2.083 100 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 100 R C 2.163 178.433 176.300 -0.050 0.000 1.137 100 R CA 1.927 58.016 56.100 -0.019 0.000 0.951 100 R CB -1.532 28.766 30.300 -0.003 0.000 0.851 100 R HN 0.528 nan 8.270 nan 0.000 0.434 101 T N 1.185 115.688 114.554 -0.084 0.000 2.597 101 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 101 T C 1.991 176.430 174.700 -0.436 0.000 1.053 101 T CA 2.434 64.386 62.100 -0.247 0.000 1.165 101 T CB -0.627 68.061 68.868 -0.300 0.000 0.863 101 T HN 0.385 nan 8.240 nan 0.000 0.427 102 T N 2.258 116.586 114.554 -0.376 0.000 2.652 102 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 102 T C 1.977 176.616 174.700 -0.100 0.000 1.039 102 T CA 1.643 63.562 62.100 -0.301 0.000 1.153 102 T CB -0.463 68.410 68.868 0.007 0.000 0.863 102 T HN 0.580 nan 8.240 nan 0.000 0.428 103 E N 1.218 121.395 120.200 -0.039 0.000 2.038 103 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 103 E C 2.588 179.196 176.600 0.014 0.000 1.000 103 E CA 1.175 57.577 56.400 0.003 0.000 0.803 103 E CB -0.223 29.479 29.700 0.004 0.000 0.750 103 E HN 0.561 nan 8.360 nan 0.000 0.448 104 Q N -0.022 119.785 119.800 0.012 0.000 1.985 104 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 104 Q C 2.133 178.188 176.000 0.092 0.000 0.996 104 Q CA 1.736 57.567 55.803 0.048 0.000 0.851 104 Q CB -0.415 28.357 28.738 0.057 0.000 0.921 104 Q HN 0.324 nan 8.270 nan 0.000 0.418 105 Y N 0.864 121.064 120.300 -0.166 0.000 2.173 105 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 105 Y C 2.694 178.552 175.900 -0.069 0.000 1.192 105 Y CA 1.372 59.373 58.100 -0.165 0.000 1.176 105 Y CB -0.649 37.597 38.460 -0.355 0.000 0.969 105 Y HN 0.076 nan 8.280 nan 0.000 0.519 106 S N -0.553 115.217 115.700 0.116 0.000 2.338 106 S HA -0.168 4.302 4.470 -0.000 0.000 0.218 106 S C 2.085 176.716 174.600 0.052 0.000 1.032 106 S CA 1.176 59.432 58.200 0.094 0.000 0.999 106 S CB -0.202 63.050 63.200 0.088 0.000 0.905 106 S HN 0.402 nan 8.310 nan 0.000 0.439 107 R N 1.011 121.532 120.500 0.034 0.000 2.117 107 R HA -0.055 4.285 4.340 -0.000 0.000 0.243 107 R C 2.511 178.812 176.300 0.001 0.000 1.143 107 R CA 1.511 57.620 56.100 0.016 0.000 0.968 107 R CB -0.561 29.744 30.300 0.008 0.000 0.863 107 R HN 0.265 nan 8.270 nan 0.000 0.444 108 S N -0.964 114.730 115.700 -0.010 0.000 2.399 108 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 108 S C 1.497 176.075 174.600 -0.036 0.000 1.022 108 S CA 1.338 59.510 58.200 -0.045 0.000 0.983 108 S CB 0.081 63.219 63.200 -0.103 0.000 0.803 108 S HN 0.727 nan 8.310 nan 0.000 0.480 109 G N -0.032 108.765 108.800 -0.006 0.000 2.184 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 109 G C 0.156 175.064 174.900 0.013 0.000 0.995 109 G CA -0.095 45.008 45.100 0.005 0.000 0.651 109 G HN 0.399 nan 8.290 nan 0.000 0.511 110 V N 1.302 121.218 119.914 0.004 0.000 2.625 110 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 110 V C 1.931 178.098 176.094 0.121 0.000 1.055 110 V CA 1.552 63.877 62.300 0.042 0.000 1.209 110 V CB 0.936 32.781 31.823 0.035 0.000 0.877 110 V HN 1.026 nan 8.190 nan 0.000 0.489 111 A N 4.234 127.121 122.820 0.112 0.000 2.021 111 A HA 0.606 4.926 4.320 -0.000 0.000 0.216 111 A C 0.987 178.661 177.584 0.150 0.000 1.163 111 A CA 1.106 53.209 52.037 0.110 0.000 0.676 111 A CB 0.058 19.101 19.000 0.073 0.000 0.818 111 A HN 1.489 nan 8.150 nan 0.000 0.453 112 A N -1.281 121.669 122.820 0.216 0.000 2.599 112 A HA 0.622 4.942 4.320 -0.000 0.000 0.294 112 A C -0.946 176.861 177.584 0.371 0.000 1.055 112 A CA -0.440 51.714 52.037 0.195 0.000 0.683 112 A CB 0.331 19.384 19.000 0.088 0.000 1.278 112 A HN 1.159 nan 8.150 nan 0.000 0.412 113 F N -0.769 119.275 119.950 0.157 0.000 2.645 113 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 113 F C -0.555 175.334 175.800 0.148 0.000 1.102 113 F CA -0.935 57.158 58.000 0.155 0.000 0.952 113 F CB 1.075 40.164 39.000 0.148 0.000 1.326 113 F HN 0.849 nan 8.300 nan 0.000 0.456 114 H N 0.213 119.452 119.070 0.282 0.000 2.472 114 H HA 0.817 5.373 4.556 -0.000 0.000 0.338 114 H C -1.525 173.905 175.328 0.170 0.000 1.133 114 H CA -1.212 54.941 56.048 0.174 0.000 1.216 114 H CB 1.854 31.787 29.762 0.285 0.000 1.497 114 H HN 0.810 nan 8.280 nan 0.000 0.500 115 I N 2.825 123.526 120.570 0.220 0.000 2.465 115 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 115 I C 0.005 176.244 176.117 0.202 0.000 1.014 115 I CA -0.754 60.640 61.300 0.157 0.000 1.093 115 I CB 1.705 39.770 38.000 0.108 0.000 1.267 115 I HN 0.845 nan 8.210 nan 0.000 0.431 116 E N 4.749 125.027 120.200 0.130 0.000 2.405 116 E HA 0.316 4.666 4.350 -0.000 0.000 0.249 116 E C -1.051 175.595 176.600 0.076 0.000 1.028 116 E CA -0.601 55.825 56.400 0.043 0.000 0.897 116 E CB 1.195 30.844 29.700 -0.084 0.000 1.262 116 E HN 0.557 nan 8.360 nan 0.000 0.442 117 D N -0.349 119.950 120.400 -0.168 0.000 2.643 117 D HA 0.098 4.738 4.640 -0.000 0.000 0.244 117 D C -0.194 176.050 176.300 -0.093 0.000 1.257 117 D CA -0.289 53.597 54.000 -0.190 0.000 0.831 117 D CB 0.132 40.524 40.800 -0.680 0.000 1.043 117 D HN 0.273 nan 8.370 nan 0.000 0.488 118 Q N 0.395 120.162 119.800 -0.055 0.000 2.212 118 Q HA 0.406 4.746 4.340 -0.000 0.000 0.238 118 Q C 0.492 176.485 176.000 -0.012 0.000 0.955 118 Q CA -1.151 54.630 55.803 -0.036 0.000 0.906 118 Q CB 2.636 31.352 28.738 -0.038 0.000 1.215 118 Q HN 0.214 nan 8.270 nan 0.000 0.478 119 V N -0.613 119.298 119.914 -0.005 0.000 3.032 119 V HA -0.134 3.986 4.120 -0.000 0.000 0.307 119 V C 1.163 177.256 176.094 -0.001 0.000 1.097 119 V CA 0.157 62.459 62.300 0.002 0.000 1.191 119 V CB 0.472 32.299 31.823 0.007 0.000 0.964 119 V HN 0.895 nan 8.190 nan 0.000 0.494 120 Q N 1.539 121.340 119.800 0.001 0.000 2.217 120 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 120 Q C 1.480 177.492 176.000 0.018 0.000 0.988 120 Q CA 2.032 57.837 55.803 0.002 0.000 0.878 120 Q CB -0.233 28.515 28.738 0.017 0.000 0.909 120 Q HN 1.131 nan 8.270 nan 0.000 0.424 121 T N -0.147 114.419 114.554 0.020 0.000 4.313 121 T HA 0.245 4.595 4.350 -0.000 0.000 0.272 121 T C -0.242 174.471 174.700 0.022 0.000 1.298 121 T CA -0.772 61.343 62.100 0.025 0.000 1.124 121 T CB -0.064 68.816 68.868 0.020 0.000 1.352 121 T HN 0.057 nan 8.240 nan 0.000 1.013 122 K N 1.538 121.953 120.400 0.024 0.000 2.140 122 K HA 0.548 4.868 4.320 -0.000 0.000 0.237 122 K C 0.416 177.035 176.600 0.030 0.000 1.045 122 K CA -0.793 55.504 56.287 0.017 0.000 0.896 122 K CB 0.581 33.087 32.500 0.009 0.000 1.122 122 K HN 0.670 nan 8.250 nan 0.000 0.503 123 R N -1.194 119.322 120.500 0.027 0.000 2.869 123 R HA 0.538 4.878 4.340 -0.000 0.000 0.263 123 R C -0.873 175.461 176.300 0.057 0.000 1.066 123 R CA -1.044 55.084 56.100 0.045 0.000 0.960 123 R CB 0.565 30.887 30.300 0.037 0.000 1.221 123 R HN 0.720 nan 8.270 nan 0.000 0.474 124 C N 1.024 120.378 119.300 0.089 0.000 2.665 124 C HA 0.215 4.675 4.460 -0.000 0.000 0.416 124 C C 2.180 177.217 174.990 0.078 0.000 1.305 124 C CA 0.923 60.017 59.018 0.126 0.000 1.903 124 C CB -0.053 27.798 27.740 0.186 0.000 2.704 124 C HN 0.917 nan 8.230 nan 0.000 0.629 125 G N 2.163 110.998 108.800 0.058 0.000 2.422 125 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G C 1.170 175.960 174.900 -0.182 0.000 1.146 125 G CA 0.513 45.545 45.100 -0.114 0.000 0.769 125 G HN 0.958 nan 8.290 nan 0.000 0.547 126 H N 0.053 119.165 119.070 0.070 0.000 2.610 126 H HA 0.334 4.889 4.556 -0.000 0.000 0.302 126 H C 0.311 175.664 175.328 0.041 0.000 1.063 126 H CA -0.107 55.975 56.048 0.056 0.000 1.159 126 H CB 0.040 29.843 29.762 0.069 0.000 1.427 126 H HN 0.216 nan 8.280 nan 0.000 0.553 127 L N 0.307 121.591 121.223 0.102 0.000 2.358 127 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 127 L C 0.501 177.389 176.870 0.029 0.000 1.032 127 L CA -1.177 53.702 54.840 0.064 0.000 0.805 127 L CB 1.363 43.457 42.059 0.058 0.000 1.253 127 L HN 0.040 nan 8.230 nan 0.000 0.452 128 A N 0.005 122.837 122.820 0.021 0.000 2.303 128 A HA 0.666 4.986 4.320 -0.000 0.000 0.317 128 A C 0.600 178.182 177.584 -0.003 0.000 1.149 128 A CA 0.257 52.298 52.037 0.006 0.000 0.822 128 A CB 0.967 19.971 19.000 0.008 0.000 1.131 128 A HN 1.049 nan 8.150 nan 0.000 0.493 129 G N 0.978 109.769 108.800 -0.016 0.000 2.173 129 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.174 129 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.174 129 G C -0.090 174.795 174.900 -0.024 0.000 1.025 129 G CA 0.055 45.143 45.100 -0.020 0.000 0.706 129 G HN 0.822 nan 8.290 nan 0.000 0.499 130 K N 0.170 120.550 120.400 -0.033 0.000 2.295 130 K HA 0.498 4.817 4.320 -0.000 0.000 0.270 130 K C 0.874 177.454 176.600 -0.034 0.000 1.011 130 K CA -0.100 56.167 56.287 -0.032 0.000 0.953 130 K CB 0.820 33.294 32.500 -0.043 0.000 0.956 130 K HN 0.215 nan 8.250 nan 0.000 0.477 131 I N 4.483 125.041 120.570 -0.020 0.000 2.330 131 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 131 I C -0.164 175.949 176.117 -0.006 0.000 1.001 131 I CA -0.485 60.808 61.300 -0.011 0.000 1.193 131 I CB 0.389 38.387 38.000 -0.003 0.000 1.345 131 I HN 0.432 nan 8.210 nan 0.000 0.461 132 L N 5.814 127.044 121.223 0.011 0.000 2.358 132 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 132 L C 0.182 177.069 176.870 0.027 0.000 1.032 132 L CA -0.833 54.017 54.840 0.017 0.000 0.805 132 L CB 2.050 44.146 42.059 0.062 0.000 1.253 132 L HN 0.301 nan 8.230 nan 0.000 0.452 133 V N 0.449 120.371 119.914 0.013 0.000 2.966 133 V HA 0.250 4.370 4.120 -0.000 0.000 0.317 133 V C -0.580 175.525 176.094 0.018 0.000 1.070 133 V CA -0.702 61.612 62.300 0.025 0.000 1.008 133 V CB 1.948 33.793 31.823 0.037 0.000 1.070 133 V HN 0.914 nan 8.190 nan 0.000 0.457 134 D N 2.077 122.488 120.400 0.019 0.000 2.361 134 D HA -0.001 4.639 4.640 -0.000 0.000 0.239 134 D C 0.958 177.272 176.300 0.024 0.000 1.200 134 D CA 0.177 54.175 54.000 -0.003 0.000 0.915 134 D CB 0.934 41.732 40.800 -0.003 0.000 1.170 134 D HN 0.563 nan 8.370 nan 0.000 0.444 135 T N 0.415 114.967 114.554 -0.004 0.000 2.699 135 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 135 T C 1.142 175.893 174.700 0.084 0.000 1.036 135 T CA 1.634 63.761 62.100 0.045 0.000 1.147 135 T CB -0.195 68.671 68.868 -0.004 0.000 0.862 135 T HN 0.454 nan 8.240 nan 0.000 0.446 136 D N 1.190 121.611 120.400 0.035 0.000 2.081 136 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 136 D C 2.484 178.796 176.300 0.021 0.000 0.986 136 D CA 1.693 55.703 54.000 0.016 0.000 0.837 136 D CB -0.916 39.885 40.800 0.001 0.000 0.985 136 D HN 0.335 nan 8.370 nan 0.000 0.448 137 T N 0.699 115.272 114.554 0.032 0.000 2.649 137 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 137 T C 1.861 176.594 174.700 0.055 0.000 1.036 137 T CA 1.682 63.802 62.100 0.034 0.000 1.157 137 T CB -0.812 68.082 68.868 0.043 0.000 0.861 137 T HN 0.195 nan 8.240 nan 0.000 0.445 138 Y N 2.304 122.589 120.300 -0.025 0.000 2.128 138 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 138 Y C 2.325 178.216 175.900 -0.015 0.000 1.154 138 Y CA 0.751 58.838 58.100 -0.022 0.000 1.149 138 Y CB -0.807 37.638 38.460 -0.026 0.000 0.976 138 Y HN 0.057 nan 8.280 nan 0.000 0.505 139 V N -0.429 119.339 119.914 -0.244 0.000 2.261 139 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 139 V C 2.331 178.299 176.094 -0.209 0.000 1.047 139 V CA 2.429 64.556 62.300 -0.288 0.000 1.015 139 V CB -1.431 30.323 31.823 -0.116 0.000 0.642 139 V HN 0.459 nan 8.190 nan 0.000 0.446 140 T N -0.075 114.408 114.554 -0.118 0.000 2.649 140 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 140 T C 2.047 176.690 174.700 -0.095 0.000 1.036 140 T CA 2.050 64.102 62.100 -0.081 0.000 1.157 140 T CB -0.335 68.507 68.868 -0.044 0.000 0.861 140 T HN 0.436 nan 8.240 nan 0.000 0.445 141 R N 0.181 120.610 120.500 -0.119 0.000 2.081 141 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 141 R C 2.424 178.643 176.300 -0.134 0.000 1.131 141 R CA 1.142 57.179 56.100 -0.105 0.000 0.960 141 R CB -0.393 29.860 30.300 -0.077 0.000 0.856 141 R HN 0.371 nan 8.270 nan 0.000 0.436 142 I N 0.367 120.788 120.570 -0.247 0.000 2.315 142 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 142 I C 2.408 178.463 176.117 -0.103 0.000 1.117 142 I CA 1.193 62.373 61.300 -0.201 0.000 1.404 142 I CB -0.790 37.031 38.000 -0.298 0.000 1.071 142 I HN 0.139 nan 8.210 nan 0.000 0.419 143 R N 1.109 121.549 120.500 -0.101 0.000 2.070 143 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 143 R C 2.505 178.787 176.300 -0.030 0.000 1.137 143 R CA 1.833 57.898 56.100 -0.059 0.000 0.945 143 R CB -0.363 29.902 30.300 -0.058 0.000 0.845 143 R HN 0.337 nan 8.270 nan 0.000 0.430 144 A N 0.589 123.392 122.820 -0.028 0.000 1.896 144 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 144 A C 2.361 179.957 177.584 0.021 0.000 1.206 144 A CA 2.361 54.395 52.037 -0.006 0.000 0.647 144 A CB -1.247 17.748 19.000 -0.009 0.000 0.828 144 A HN 0.558 nan 8.150 nan 0.000 0.455 145 A N -0.933 121.911 122.820 0.040 0.000 1.877 145 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 145 A C 2.255 179.891 177.584 0.086 0.000 1.186 145 A CA 1.936 54.040 52.037 0.112 0.000 0.620 145 A CB -1.011 18.100 19.000 0.185 0.000 0.822 145 A HN 0.538 nan 8.150 nan 0.000 0.443 146 V N -0.020 119.915 119.914 0.036 0.000 2.343 146 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 146 V C 2.574 178.686 176.094 0.030 0.000 1.051 146 V CA 2.223 64.540 62.300 0.027 0.000 1.036 146 V CB -1.077 30.750 31.823 0.005 0.000 0.654 146 V HN 0.634 nan 8.190 nan 0.000 0.451 147 Q N -0.172 119.640 119.800 0.019 0.000 2.167 147 Q HA -0.094 4.245 4.340 -0.000 0.000 0.202 147 Q C 2.394 178.409 176.000 0.025 0.000 0.970 147 Q CA 1.546 57.358 55.803 0.016 0.000 0.855 147 Q CB -0.335 28.406 28.738 0.005 0.000 0.911 147 Q HN 0.692 nan 8.270 nan 0.000 0.438 148 A N 1.785 124.626 122.820 0.036 0.000 1.897 148 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 148 A C 2.072 179.687 177.584 0.051 0.000 1.181 148 A CA 1.373 53.433 52.037 0.039 0.000 0.620 148 A CB -0.411 18.614 19.000 0.041 0.000 0.821 148 A HN 0.361 nan 8.150 nan 0.000 0.443 149 R N 0.431 120.975 120.500 0.072 0.000 2.062 149 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 149 R C 2.115 178.449 176.300 0.057 0.000 1.128 149 R CA 1.645 57.794 56.100 0.083 0.000 0.960 149 R CB -0.683 29.687 30.300 0.117 0.000 0.855 149 R HN 0.656 nan 8.270 nan 0.000 0.432 150 Q N 0.357 120.184 119.800 0.045 0.000 2.369 150 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 150 Q C 1.928 177.944 176.000 0.027 0.000 0.963 150 Q CA 1.033 56.856 55.803 0.034 0.000 0.894 150 Q CB -0.159 28.595 28.738 0.027 0.000 0.965 150 Q HN 0.363 nan 8.270 nan 0.000 0.475 151 R N 1.472 121.988 120.500 0.027 0.000 2.115 151 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 151 R C 1.995 178.308 176.300 0.022 0.000 1.111 151 R CA 1.412 57.524 56.100 0.021 0.000 0.976 151 R CB -0.045 30.266 30.300 0.019 0.000 0.870 151 R HN 0.571 nan 8.270 nan 0.000 0.445 152 I N -4.134 116.453 120.570 0.028 0.000 3.976 152 I HA 0.466 4.636 4.170 -0.000 0.000 0.337 152 I C 0.588 176.723 176.117 0.030 0.000 1.359 152 I CA 0.199 61.515 61.300 0.027 0.000 1.098 152 I CB 1.015 39.032 38.000 0.029 0.000 1.027 152 I HN 0.128 nan 8.210 nan 0.000 0.394 153 G N 1.747 110.566 108.800 0.032 0.000 2.256 153 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.272 153 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.272 153 G C 0.059 174.982 174.900 0.039 0.000 1.076 153 G CA 0.378 45.497 45.100 0.032 0.000 0.882 153 G HN 0.516 nan 8.290 nan 0.000 0.497 154 S N -0.549 115.181 115.700 0.050 0.000 2.462 154 S HA 0.497 4.967 4.470 -0.000 0.000 0.294 154 S C 0.885 175.525 174.600 0.067 0.000 1.144 154 S CA -0.549 57.690 58.200 0.064 0.000 1.088 154 S CB 0.810 64.061 63.200 0.085 0.000 1.009 154 S HN 0.227 nan 8.310 nan 0.000 0.484 155 D N 3.205 123.643 120.400 0.063 0.000 2.336 155 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 155 D C 0.637 176.980 176.300 0.072 0.000 1.061 155 D CA 0.128 54.163 54.000 0.059 0.000 0.875 155 D CB -0.048 40.780 40.800 0.048 0.000 0.904 155 D HN 0.537 nan 8.370 nan 0.000 0.525 156 I N 1.448 122.082 120.570 0.106 0.000 2.752 156 I HA -0.149 4.021 4.170 -0.000 0.000 0.289 156 I C -0.125 176.045 176.117 0.087 0.000 1.197 156 I CA 0.055 61.445 61.300 0.150 0.000 1.432 156 I CB 0.695 38.862 38.000 0.280 0.000 1.359 156 I HN -0.326 nan 8.210 nan 0.000 0.571 157 V N 8.513 128.454 119.914 0.044 0.000 2.408 157 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 157 V C 0.094 176.060 176.094 -0.213 0.000 1.047 157 V CA -0.521 61.754 62.300 -0.043 0.000 0.937 157 V CB 0.978 32.788 31.823 -0.021 0.000 0.999 157 V HN 0.433 nan 8.190 nan 0.000 0.472 158 V N 7.528 127.293 119.914 -0.248 0.000 2.368 158 V HA 0.388 4.508 4.120 -0.000 0.000 0.266 158 V C 0.117 176.071 176.094 -0.233 0.000 1.045 158 V CA -0.134 61.908 62.300 -0.430 0.000 0.899 158 V CB 0.898 32.561 31.823 -0.268 0.000 1.006 158 V HN 0.639 nan 8.190 nan 0.000 0.470 159 I N 3.993 124.415 120.570 -0.246 0.000 2.437 159 I HA 0.717 4.887 4.170 -0.000 0.000 0.298 159 I C 0.376 176.538 176.117 0.074 0.000 0.984 159 I CA -0.384 60.895 61.300 -0.036 0.000 1.214 159 I CB 1.756 39.806 38.000 0.084 0.000 1.365 159 I HN 0.624 nan 8.210 nan 0.000 0.469 160 A N 6.433 129.336 122.820 0.139 0.000 2.363 160 A HA 0.627 4.946 4.320 -0.000 0.000 0.296 160 A C -0.428 177.312 177.584 0.259 0.000 1.237 160 A CA -0.604 51.574 52.037 0.236 0.000 0.773 160 A CB 0.764 19.955 19.000 0.319 0.000 1.153 160 A HN 0.809 nan 8.150 nan 0.000 0.473 161 R N 1.364 121.954 120.500 0.151 0.000 2.540 161 R HA 0.724 5.064 4.340 -0.000 0.000 0.287 161 R C -0.727 175.463 176.300 -0.184 0.000 0.980 161 R CA -0.005 55.981 56.100 -0.191 0.000 0.966 161 R CB 1.475 31.338 30.300 -0.728 0.000 1.106 161 R HN 0.561 nan 8.270 nan 0.000 0.480 162 T N 0.949 115.354 114.554 -0.248 0.000 2.886 162 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 162 T C -0.635 173.925 174.700 -0.234 0.000 1.012 162 T CA -0.734 61.184 62.100 -0.303 0.000 0.982 162 T CB 1.386 70.075 68.868 -0.298 0.000 1.018 162 T HN 0.710 nan 8.240 nan 0.000 0.451 163 D N 2.596 122.861 120.400 -0.225 0.000 2.368 163 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 163 D C 1.384 177.623 176.300 -0.100 0.000 1.112 163 D CA 0.131 54.033 54.000 -0.163 0.000 0.834 163 D CB 0.588 41.295 40.800 -0.156 0.000 0.953 163 D HN 0.630 nan 8.370 nan 0.000 0.505 164 S N 0.025 115.675 115.700 -0.084 0.000 2.603 164 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 164 S C 1.771 176.383 174.600 0.020 0.000 0.967 164 S CA -0.237 57.971 58.200 0.013 0.000 0.920 164 S CB 0.180 63.421 63.200 0.069 0.000 0.773 164 S HN 0.098 nan 8.310 nan 0.000 0.529 165 L N 2.999 124.218 121.223 -0.007 0.000 1.955 165 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 165 L C 2.763 179.639 176.870 0.010 0.000 1.072 165 L CA 2.540 57.395 54.840 0.025 0.000 0.755 165 L CB -1.096 40.988 42.059 0.040 0.000 0.888 165 L HN 0.585 nan 8.230 nan 0.000 0.432 166 Q N -2.054 117.733 119.800 -0.022 0.000 2.443 166 Q HA -0.146 4.194 4.340 -0.000 0.000 0.213 166 Q C 0.858 176.821 176.000 -0.061 0.000 0.982 166 Q CA 1.969 57.754 55.803 -0.031 0.000 0.894 166 Q CB -0.399 28.315 28.738 -0.041 0.000 0.947 166 Q HN 0.628 nan 8.270 nan 0.000 0.480 167 T N -2.614 111.881 114.554 -0.099 0.000 2.954 167 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 167 T C 0.362 174.841 174.700 -0.368 0.000 0.983 167 T CA 0.375 62.332 62.100 -0.237 0.000 0.941 167 T CB 0.096 68.761 68.868 -0.339 0.000 1.141 167 T HN 0.448 nan 8.240 nan 0.000 0.500 168 H N 0.745 119.802 119.070 -0.021 0.000 3.233 168 H HA 0.548 5.104 4.556 -0.000 0.000 0.263 168 H C 1.044 176.369 175.328 -0.005 0.000 1.168 168 H CA 0.192 56.229 56.048 -0.018 0.000 1.159 168 H CB 0.966 30.709 29.762 -0.033 0.000 1.593 168 H HN 0.555 nan 8.280 nan 0.000 0.580 169 G N 0.221 109.074 108.800 0.088 0.000 2.730 169 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.686 169 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.686 169 G C 0.177 175.143 174.900 0.110 0.000 1.343 169 G CA -0.085 45.073 45.100 0.095 0.000 0.826 169 G HN 0.287 nan 8.290 nan 0.000 0.582 170 Y N 0.462 120.782 120.300 0.033 0.000 2.165 170 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 170 Y C 2.680 178.601 175.900 0.035 0.000 1.155 170 Y CA 2.851 60.971 58.100 0.034 0.000 1.164 170 Y CB 0.080 38.559 38.460 0.032 0.000 0.978 170 Y HN 0.615 nan 8.280 nan 0.000 0.513 171 E N 0.122 120.261 120.200 -0.102 0.000 2.072 171 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 171 E C 2.102 178.590 176.600 -0.188 0.000 0.982 171 E CA 1.403 57.676 56.400 -0.211 0.000 0.803 171 E CB -0.302 29.383 29.700 -0.024 0.000 0.755 171 E HN 0.627 nan 8.360 nan 0.000 0.453 172 E N 1.341 121.485 120.200 -0.094 0.000 2.110 172 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 172 E C 1.936 178.471 176.600 -0.108 0.000 0.988 172 E CA 1.917 58.266 56.400 -0.085 0.000 0.804 172 E CB -0.126 29.544 29.700 -0.050 0.000 0.745 172 E HN 0.098 nan 8.360 nan 0.000 0.458 173 S N -0.140 115.493 115.700 -0.112 0.000 2.370 173 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 173 S C 2.130 176.659 174.600 -0.118 0.000 1.033 173 S CA 1.362 59.500 58.200 -0.104 0.000 1.011 173 S CB -0.681 62.475 63.200 -0.074 0.000 0.852 173 S HN 0.189 nan 8.310 nan 0.000 0.457 174 V N 2.530 122.308 119.914 -0.226 0.000 2.427 174 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 174 V C 2.927 178.966 176.094 -0.092 0.000 1.051 174 V CA 1.315 63.506 62.300 -0.181 0.000 1.048 174 V CB -1.580 30.035 31.823 -0.347 0.000 0.666 174 V HN 0.585 nan 8.190 nan 0.000 0.456 175 A N 0.438 123.193 122.820 -0.108 0.000 1.873 175 A HA -0.305 4.014 4.320 -0.000 0.000 0.218 175 A C 2.387 179.955 177.584 -0.026 0.000 1.193 175 A CA 2.370 54.367 52.037 -0.067 0.000 0.629 175 A CB -0.593 18.364 19.000 -0.072 0.000 0.826 175 A HN 0.479 nan 8.150 nan 0.000 0.447 176 R N -0.911 119.579 120.500 -0.017 0.000 2.091 176 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 176 R C 2.079 178.477 176.300 0.162 0.000 1.136 176 R CA 1.555 57.690 56.100 0.059 0.000 0.959 176 R CB -0.485 29.789 30.300 -0.042 0.000 0.856 176 R HN 0.552 nan 8.270 nan 0.000 0.437 177 L N -0.198 121.101 121.223 0.126 0.000 2.093 177 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 177 L C 2.546 179.463 176.870 0.079 0.000 1.085 177 L CA 1.375 56.353 54.840 0.231 0.000 0.755 177 L CB -0.253 41.972 42.059 0.276 0.000 0.904 177 L HN 0.126 nan 8.230 nan 0.000 0.435 178 R N -0.351 120.135 120.500 -0.025 0.000 2.073 178 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 178 R C 2.380 178.583 176.300 -0.162 0.000 1.134 178 R CA 1.358 57.367 56.100 -0.152 0.000 0.952 178 R CB -0.553 29.683 30.300 -0.105 0.000 0.850 178 R HN 0.357 nan 8.270 nan 0.000 0.433 179 A N 0.585 123.365 122.820 -0.067 0.000 2.093 179 A HA -0.187 4.133 4.320 -0.000 0.000 0.222 179 A C 2.090 179.623 177.584 -0.084 0.000 1.162 179 A CA 2.011 54.015 52.037 -0.056 0.000 0.655 179 A CB -0.384 18.619 19.000 0.005 0.000 0.805 179 A HN 0.473 nan 8.150 nan 0.000 0.461 180 A N -1.560 121.218 122.820 -0.070 0.000 2.085 180 A HA 0.199 4.519 4.320 -0.000 0.000 0.208 180 A C 2.049 179.546 177.584 -0.144 0.000 1.191 180 A CA 0.741 52.738 52.037 -0.066 0.000 0.799 180 A CB -0.296 18.742 19.000 0.064 0.000 0.877 180 A HN 0.437 nan 8.150 nan 0.000 0.473 181 R N 0.409 120.608 120.500 -0.502 0.000 2.096 181 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 181 R C 1.030 177.073 176.300 -0.430 0.000 1.139 181 R CA 2.185 57.719 56.100 -0.942 0.000 0.952 181 R CB -0.276 29.105 30.300 -1.531 0.000 0.854 181 R HN 0.414 nan 8.270 nan 0.000 0.436 182 D N -0.131 120.084 120.400 -0.309 0.000 2.144 182 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 182 D C 1.524 177.745 176.300 -0.131 0.000 0.978 182 D CA 1.408 55.291 54.000 -0.195 0.000 0.833 182 D CB -0.188 40.519 40.800 -0.155 0.000 0.961 182 D HN 0.362 nan 8.370 nan 0.000 0.470 183 A N -0.466 122.283 122.820 -0.119 0.000 2.209 183 A HA 0.359 4.679 4.320 -0.000 0.000 0.212 183 A C 1.758 179.306 177.584 -0.060 0.000 1.158 183 A CA 1.375 53.361 52.037 -0.086 0.000 0.742 183 A CB -0.180 18.761 19.000 -0.099 0.000 0.790 183 A HN 0.299 nan 8.150 nan 0.000 0.472 184 G N -2.528 106.236 108.800 -0.059 0.000 2.175 184 G HA2 0.197 4.157 3.960 -0.000 0.000 0.182 184 G HA3 0.197 4.157 3.960 -0.000 0.000 0.182 184 G C 0.390 175.328 174.900 0.063 0.000 1.003 184 G CA 0.053 45.145 45.100 -0.014 0.000 0.666 184 G HN 1.514 nan 8.290 nan 0.000 0.506 185 A N 0.384 123.274 122.820 0.116 0.000 2.561 185 A HA 0.435 4.755 4.320 -0.000 0.000 0.234 185 A C 1.263 179.102 177.584 0.424 0.000 1.055 185 A CA 1.136 53.315 52.037 0.237 0.000 0.756 185 A CB 0.239 19.453 19.000 0.357 0.000 0.986 185 A HN 0.291 nan 8.150 nan 0.000 0.505 186 D N 0.278 120.815 120.400 0.228 0.000 2.194 186 D HA 0.075 4.715 4.640 -0.000 0.000 0.204 186 D C 0.132 176.402 176.300 -0.051 0.000 0.964 186 D CA 1.337 55.444 54.000 0.178 0.000 0.846 186 D CB 0.223 41.044 40.800 0.035 0.000 0.962 186 D HN 0.267 nan 8.370 nan 0.000 0.490 187 V N -0.158 119.572 119.914 -0.308 0.000 2.925 187 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 187 V C 0.193 175.692 176.094 -0.991 0.000 1.104 187 V CA -1.101 60.760 62.300 -0.732 0.000 0.954 187 V CB 2.182 33.788 31.823 -0.361 0.000 1.022 187 V HN 0.039 nan 8.190 nan 0.000 0.427 188 G N 1.166 109.236 108.800 -1.217 0.000 2.389 188 G HA2 0.675 4.634 3.960 -0.000 0.000 0.328 188 G HA3 0.675 4.634 3.960 -0.000 0.000 0.328 188 G C -1.292 173.521 174.900 -0.144 0.000 1.133 188 G CA -0.358 44.303 45.100 -0.732 0.000 0.891 188 G HN 0.670 nan 8.290 nan 0.000 0.485 189 F N 3.471 123.349 119.950 -0.119 0.000 2.959 189 F HA 0.373 4.899 4.527 -0.000 0.000 0.379 189 F C -0.509 175.268 175.800 -0.038 0.000 1.215 189 F CA -0.997 56.949 58.000 -0.090 0.000 1.190 189 F CB 0.884 39.807 39.000 -0.128 0.000 1.574 189 F HN 0.238 nan 8.300 nan 0.000 0.575 190 L N 4.989 126.430 121.223 0.364 0.000 2.325 190 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 190 L C -0.046 176.990 176.870 0.276 0.000 1.089 190 L CA -0.244 54.740 54.840 0.240 0.000 0.836 190 L CB 0.677 42.856 42.059 0.199 0.000 1.184 190 L HN 0.568 nan 8.230 nan 0.000 0.444 191 E N 4.085 124.360 120.200 0.124 0.000 2.259 191 E HA 0.372 4.722 4.350 -0.000 0.000 0.281 191 E C 0.613 177.197 176.600 -0.027 0.000 1.037 191 E CA 0.490 56.924 56.400 0.056 0.000 0.854 191 E CB 0.903 30.473 29.700 -0.216 0.000 1.051 191 E HN 0.713 nan 8.360 nan 0.000 0.409 192 G N 5.464 114.237 108.800 -0.044 0.000 2.248 192 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.263 192 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.263 192 G C 0.077 175.004 174.900 0.045 0.000 1.082 192 G CA -0.126 44.925 45.100 -0.081 0.000 0.863 192 G HN 0.521 nan 8.290 nan 0.000 0.495 193 I N 0.882 121.506 120.570 0.091 0.000 3.015 193 I HA -0.043 4.127 4.170 -0.000 0.000 0.309 193 I C 1.688 177.858 176.117 0.088 0.000 1.229 193 I CA 1.604 62.968 61.300 0.107 0.000 1.430 193 I CB -0.396 37.677 38.000 0.121 0.000 1.347 193 I HN 0.207 nan 8.210 nan 0.000 0.544 194 T N 3.706 118.304 114.554 0.073 0.000 3.065 194 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 194 T C 0.745 175.471 174.700 0.043 0.000 1.099 194 T CA 0.342 62.477 62.100 0.058 0.000 1.063 194 T CB 0.091 68.988 68.868 0.048 0.000 0.948 194 T HN 0.782 nan 8.240 nan 0.000 0.506 195 S N -0.357 115.364 115.700 0.035 0.000 2.579 195 S HA 0.549 5.019 4.470 -0.000 0.000 0.272 195 S C 0.293 174.912 174.600 0.031 0.000 1.141 195 S CA -1.121 57.092 58.200 0.022 0.000 0.843 195 S CB 2.374 65.572 63.200 -0.003 0.000 1.122 195 S HN -0.014 nan 8.310 nan 0.000 0.468 196 R N 0.621 121.140 120.500 0.032 0.000 2.115 196 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 196 R C 2.006 178.326 176.300 0.033 0.000 1.111 196 R CA 1.908 58.036 56.100 0.047 0.000 0.976 196 R CB -0.314 30.009 30.300 0.039 0.000 0.870 196 R HN 0.913 nan 8.270 nan 0.000 0.445 197 E N 0.594 120.794 120.200 0.000 0.000 2.208 197 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 197 E C 1.857 178.418 176.600 -0.065 0.000 0.988 197 E CA 1.063 57.447 56.400 -0.027 0.000 0.828 197 E CB -0.305 29.373 29.700 -0.037 0.000 0.763 197 E HN 0.245 nan 8.360 nan 0.000 0.478 198 M N 0.802 120.358 119.600 -0.075 0.000 2.066 198 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 198 M C 2.313 178.624 176.300 0.017 0.000 1.074 198 M CA 2.201 57.430 55.300 -0.119 0.000 1.114 198 M CB -0.413 32.131 32.600 -0.094 0.000 1.306 198 M HN 0.268 nan 8.290 nan 0.000 0.411 199 A N 0.834 123.719 122.820 0.109 0.000 1.916 199 A HA -0.356 3.964 4.320 -0.000 0.000 0.224 199 A C 2.058 179.685 177.584 0.072 0.000 1.366 199 A CA 2.827 55.000 52.037 0.227 0.000 0.692 199 A CB -1.236 17.936 19.000 0.288 0.000 0.841 199 A HN 0.678 nan 8.150 nan 0.000 0.480 200 R N -1.638 118.876 120.500 0.022 0.000 2.073 200 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 200 R C 2.657 178.932 176.300 -0.041 0.000 1.134 200 R CA 1.870 57.949 56.100 -0.034 0.000 0.952 200 R CB -0.336 29.953 30.300 -0.019 0.000 0.850 200 R HN 0.796 nan 8.270 nan 0.000 0.433 201 Q N 0.288 120.074 119.800 -0.024 0.000 2.046 201 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 201 Q C 2.032 178.097 176.000 0.108 0.000 0.975 201 Q CA 1.611 57.422 55.803 0.014 0.000 0.836 201 Q CB 0.130 28.828 28.738 -0.067 0.000 0.896 201 Q HN 0.142 nan 8.270 nan 0.000 0.428 202 V N 0.848 120.860 119.914 0.164 0.000 2.453 202 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 202 V C 2.111 178.237 176.094 0.054 0.000 1.068 202 V CA 1.784 64.204 62.300 0.199 0.000 1.070 202 V CB -0.718 31.236 31.823 0.220 0.000 0.664 202 V HN 0.388 nan 8.190 nan 0.000 0.461 203 I N -0.470 120.050 120.570 -0.082 0.000 2.163 203 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 203 I C 2.718 178.814 176.117 -0.035 0.000 1.081 203 I CA 1.667 62.881 61.300 -0.143 0.000 1.353 203 I CB -0.522 37.309 38.000 -0.280 0.000 1.054 203 I HN 0.269 nan 8.210 nan 0.000 0.407 204 Q N 0.355 120.146 119.800 -0.015 0.000 2.234 204 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 204 Q C 1.491 177.516 176.000 0.042 0.000 0.980 204 Q CA 1.488 57.298 55.803 0.012 0.000 0.869 204 Q CB -0.045 28.700 28.738 0.012 0.000 0.912 204 Q HN 0.505 nan 8.270 nan 0.000 0.436 205 D N -0.269 120.174 120.400 0.072 0.000 2.240 205 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 205 D C 0.297 176.643 176.300 0.078 0.000 0.963 205 D CA 0.664 54.714 54.000 0.083 0.000 0.863 205 D CB 0.341 41.217 40.800 0.127 0.000 0.973 205 D HN 0.129 nan 8.370 nan 0.000 0.501 206 L N 1.150 122.439 121.223 0.109 0.000 2.783 206 L HA 0.449 4.789 4.340 -0.000 0.000 0.235 206 L C 0.102 177.067 176.870 0.160 0.000 1.260 206 L CA -0.726 54.219 54.840 0.174 0.000 1.184 206 L CB 0.417 42.678 42.059 0.337 0.000 1.472 206 L HN -0.153 nan 8.230 nan 0.000 0.426 207 A N 0.202 123.079 122.820 0.094 0.000 2.440 207 A HA 0.536 4.856 4.320 -0.000 0.000 0.251 207 A C 1.372 179.016 177.584 0.099 0.000 1.089 207 A CA 0.716 52.796 52.037 0.071 0.000 0.779 207 A CB 0.362 19.385 19.000 0.039 0.000 1.022 207 A HN 0.854 nan 8.150 nan 0.000 0.492 208 G N 0.707 109.564 108.800 0.095 0.000 2.320 208 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 208 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 208 G C 0.104 175.118 174.900 0.190 0.000 1.033 208 G CA 0.483 45.648 45.100 0.108 0.000 0.620 208 G HN 1.313 nan 8.290 nan 0.000 0.517 209 W N 4.313 125.610 121.300 -0.005 0.000 2.335 209 W HA 0.649 5.309 4.660 -0.000 0.000 0.306 209 W C -2.111 174.412 176.519 0.006 0.000 1.216 209 W CA -2.830 54.516 57.345 0.002 0.000 1.237 209 W CB 0.560 30.022 29.460 0.004 0.000 1.243 209 W HN 0.059 nan 8.180 nan 0.000 0.493 210 P HA 0.037 nan 4.420 nan 0.000 0.264 210 P C -0.774 176.339 177.300 -0.311 0.000 1.193 210 P CA 0.597 63.589 63.100 -0.181 0.000 0.763 210 P CB 0.407 32.009 31.700 -0.164 0.000 0.810 211 L N 2.841 123.982 121.223 -0.136 0.000 2.322 211 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 211 L C 0.067 177.000 176.870 0.104 0.000 1.012 211 L CA -1.098 53.705 54.840 -0.061 0.000 0.815 211 L CB 1.525 43.590 42.059 0.011 0.000 1.295 211 L HN 0.250 nan 8.230 nan 0.000 0.438 212 L N 2.004 123.200 121.223 -0.045 0.000 2.334 212 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 212 L C -1.365 175.182 176.870 -0.537 0.000 1.014 212 L CA -0.693 53.942 54.840 -0.341 0.000 0.815 212 L CB 1.966 43.671 42.059 -0.590 0.000 1.268 212 L HN 0.495 nan 8.230 nan 0.000 0.428 213 L N 4.318 125.051 121.223 -0.817 0.000 2.325 213 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 213 L C -0.832 175.572 176.870 -0.776 0.000 1.004 213 L CA -0.184 54.115 54.840 -0.902 0.000 0.823 213 L CB 1.379 42.693 42.059 -1.240 0.000 1.236 213 L HN 0.669 nan 8.230 nan 0.000 0.415 214 N N 5.025 123.343 118.700 -0.637 0.000 2.439 214 N HA 0.181 4.921 4.740 -0.000 0.000 0.243 214 N C -0.583 174.772 175.510 -0.259 0.000 1.088 214 N CA -0.287 52.484 53.050 -0.464 0.000 0.940 214 N CB 0.525 38.910 38.487 -0.170 0.000 1.180 214 N HN 0.583 nan 8.380 nan 0.000 0.505 215 M N 5.317 124.692 119.600 -0.374 0.000 2.923 215 M HA 0.265 4.745 4.480 -0.000 0.000 0.311 215 M C -1.499 174.787 176.300 -0.022 0.000 1.376 215 M CA -0.778 54.406 55.300 -0.193 0.000 1.468 215 M CB -0.357 32.104 32.600 -0.233 0.000 1.151 215 M HN 0.093 nan 8.290 nan 0.000 0.517 216 V N 4.829 124.723 119.914 -0.033 0.000 2.333 216 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 216 V C 0.196 176.167 176.094 -0.206 0.000 1.028 216 V CA -0.734 61.541 62.300 -0.042 0.000 0.851 216 V CB 0.974 32.678 31.823 -0.200 0.000 1.000 216 V HN 0.634 nan 8.190 nan 0.000 0.456 217 E N 4.707 124.797 120.200 -0.184 0.000 2.373 217 E HA 0.232 4.581 4.350 -0.000 0.000 0.267 217 E C 0.192 176.490 176.600 -0.504 0.000 1.032 217 E CA -0.226 55.898 56.400 -0.461 0.000 0.889 217 E CB 0.160 29.470 29.700 -0.650 0.000 0.984 217 E HN 0.786 nan 8.360 nan 0.000 0.425 218 H N -0.441 118.584 119.070 -0.075 0.000 2.862 218 H HA -0.160 4.396 4.556 -0.000 0.000 0.290 218 H C 0.371 175.640 175.328 -0.098 0.000 1.211 218 H CA 0.771 56.775 56.048 -0.075 0.000 1.140 218 H CB -1.867 27.844 29.762 -0.084 0.000 1.341 218 H HN 0.698 nan 8.280 nan 0.000 0.392 219 G N -0.710 108.038 108.800 -0.087 0.000 2.940 219 G HA2 0.585 4.545 3.960 -0.000 0.000 0.164 219 G HA3 0.585 4.545 3.960 -0.000 0.000 0.164 219 G C 0.962 175.942 174.900 0.134 0.000 1.326 219 G CA -0.019 45.053 45.100 -0.046 0.000 1.020 219 G HN 0.312 nan 8.290 nan 0.000 0.586 220 A N -1.118 121.919 122.820 0.362 0.000 2.208 220 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 220 A C 1.026 178.706 177.584 0.160 0.000 1.161 220 A CA 0.876 53.042 52.037 0.216 0.000 0.782 220 A CB -0.287 18.820 19.000 0.179 0.000 0.816 220 A HN 0.395 nan 8.150 nan 0.000 0.477 221 T N 2.315 116.972 114.554 0.172 0.000 2.794 221 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 221 T C -2.771 171.957 174.700 0.047 0.000 0.987 221 T CA -1.131 61.038 62.100 0.115 0.000 0.993 221 T CB 1.503 70.466 68.868 0.159 0.000 0.939 221 T HN 0.018 nan 8.240 nan 0.000 0.449 222 P HA 0.139 nan 4.420 nan 0.000 0.267 222 P C -0.192 177.113 177.300 0.008 0.000 1.200 222 P CA -0.283 62.832 63.100 0.026 0.000 0.772 222 P CB 0.423 32.142 31.700 0.032 0.000 0.855 223 S N 1.710 117.409 115.700 -0.001 0.000 2.516 223 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 223 S C -0.123 174.491 174.600 0.024 0.000 1.286 223 S CA -0.031 58.166 58.200 -0.004 0.000 1.066 223 S CB -0.929 62.261 63.200 -0.018 0.000 0.884 223 S HN 0.178 nan 8.310 nan 0.000 0.491 224 I N 3.633 124.226 120.570 0.038 0.000 2.512 224 I HA 0.252 4.421 4.170 -0.000 0.000 0.287 224 I C 0.233 176.411 176.117 0.102 0.000 1.069 224 I CA -0.477 60.854 61.300 0.051 0.000 1.056 224 I CB 2.102 40.119 38.000 0.028 0.000 1.229 224 I HN 0.591 nan 8.210 nan 0.000 0.429 225 S N 4.577 120.341 115.700 0.106 0.000 2.596 225 S HA 0.373 4.843 4.470 -0.000 0.000 0.260 225 S C 1.429 176.149 174.600 0.199 0.000 1.336 225 S CA 0.375 58.665 58.200 0.151 0.000 0.993 225 S CB 1.368 64.620 63.200 0.086 0.000 0.923 225 S HN 0.729 nan 8.310 nan 0.000 0.567 226 A N 2.969 125.966 122.820 0.293 0.000 1.858 226 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 226 A C 2.539 180.193 177.584 0.116 0.000 1.190 226 A CA 1.975 54.223 52.037 0.351 0.000 0.617 226 A CB -1.829 17.454 19.000 0.472 0.000 0.827 226 A HN 1.488 nan 8.150 nan 0.000 0.443 227 A N -0.305 122.547 122.820 0.054 0.000 1.948 227 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 227 A C 2.057 179.588 177.584 -0.088 0.000 1.177 227 A CA 2.164 54.172 52.037 -0.049 0.000 0.636 227 A CB -0.528 18.464 19.000 -0.014 0.000 0.815 227 A HN 0.751 nan 8.150 nan 0.000 0.449 228 E N -0.634 119.555 120.200 -0.018 0.000 2.086 228 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 228 E C 2.112 178.721 176.600 0.015 0.000 0.975 228 E CA 0.769 57.166 56.400 -0.004 0.000 0.813 228 E CB -0.278 29.441 29.700 0.031 0.000 0.768 228 E HN 0.473 nan 8.360 nan 0.000 0.457 229 A N 1.940 124.795 122.820 0.059 0.000 1.940 229 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 229 A C 2.138 179.812 177.584 0.150 0.000 1.176 229 A CA 1.733 53.876 52.037 0.177 0.000 0.631 229 A CB -0.550 18.545 19.000 0.158 0.000 0.814 229 A HN 0.228 nan 8.150 nan 0.000 0.446 230 K N -0.097 120.048 120.400 -0.425 0.000 1.969 230 K HA -0.256 4.064 4.320 -0.000 0.000 0.216 230 K C 2.138 178.555 176.600 -0.306 0.000 1.048 230 K CA 1.904 57.635 56.287 -0.928 0.000 0.948 230 K CB -0.376 31.211 32.500 -1.521 0.000 0.726 230 K HN 0.609 nan 8.250 nan 0.000 0.442 231 E N 0.464 120.529 120.200 -0.226 0.000 2.136 231 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 231 E C 2.011 178.583 176.600 -0.046 0.000 1.019 231 E CA 1.972 58.309 56.400 -0.104 0.000 0.819 231 E CB -0.185 29.472 29.700 -0.073 0.000 0.739 231 E HN 0.394 nan 8.360 nan 0.000 0.458 232 M N -0.843 118.760 119.600 0.005 0.000 2.267 232 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 232 M C 1.311 177.581 176.300 -0.050 0.000 1.063 232 M CA 1.577 56.893 55.300 0.026 0.000 1.090 232 M CB 0.023 32.709 32.600 0.143 0.000 1.392 232 M HN 0.528 nan 8.290 nan 0.000 0.422 233 G N -0.094 108.687 108.800 -0.032 0.000 2.151 233 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.156 233 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.156 233 G C -0.223 174.617 174.900 -0.099 0.000 1.017 233 G CA -0.714 44.343 45.100 -0.071 0.000 0.686 233 G HN 0.300 nan 8.290 nan 0.000 0.503 234 F N -0.377 119.629 119.950 0.094 0.000 2.368 234 F HA 0.691 5.218 4.527 -0.000 0.000 0.315 234 F C 1.767 177.728 175.800 0.268 0.000 1.145 234 F CA -0.704 57.379 58.000 0.138 0.000 1.095 234 F CB 0.796 39.885 39.000 0.149 0.000 1.286 234 F HN -0.135 nan 8.300 nan 0.000 0.530 235 R N 0.663 121.366 120.500 0.338 0.000 2.279 235 R HA 0.398 4.737 4.340 -0.000 0.000 0.195 235 R C -0.506 175.668 176.300 -0.210 0.000 0.905 235 R CA 0.420 56.620 56.100 0.168 0.000 1.044 235 R CB 0.368 30.690 30.300 0.038 0.000 1.056 235 R HN 0.481 nan 8.270 nan 0.000 0.535 236 I N 0.813 121.214 120.570 -0.281 0.000 2.607 236 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 236 I C -1.013 174.760 176.117 -0.574 0.000 1.129 236 I CA -0.734 60.243 61.300 -0.538 0.000 1.042 236 I CB 3.070 40.840 38.000 -0.383 0.000 1.242 236 I HN -0.181 nan 8.210 nan 0.000 0.421 237 I N 7.066 127.229 120.570 -0.678 0.000 2.530 237 I HA 0.600 4.770 4.170 -0.000 0.000 0.297 237 I C -0.977 174.664 176.117 -0.794 0.000 1.011 237 I CA -0.743 60.143 61.300 -0.689 0.000 1.107 237 I CB 1.783 39.476 38.000 -0.512 0.000 1.285 237 I HN 0.527 nan 8.210 nan 0.000 0.436 238 I N 2.891 122.873 120.570 -0.981 0.000 2.730 238 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 238 I C -1.736 173.769 176.117 -1.019 0.000 1.089 238 I CA -0.550 60.211 61.300 -0.900 0.000 1.041 238 I CB 2.205 39.659 38.000 -0.909 0.000 1.235 238 I HN 0.407 nan 8.210 nan 0.000 0.423 239 F N 4.184 124.005 119.950 -0.214 0.000 2.550 239 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 239 F C -1.939 173.814 175.800 -0.080 0.000 1.219 239 F CA -1.574 56.356 58.000 -0.116 0.000 1.203 239 F CB 0.988 39.940 39.000 -0.079 0.000 1.436 239 F HN 0.318 nan 8.300 nan 0.000 0.541 240 P HA -0.228 nan 4.420 nan 0.000 0.218 240 P C 0.568 177.620 177.300 -0.414 0.000 1.154 240 P CA 1.818 64.794 63.100 -0.207 0.000 0.872 240 P CB -0.025 31.397 31.700 -0.463 0.000 0.790 241 F N -2.515 117.523 119.950 0.146 0.000 2.837 241 F HA 0.427 4.954 4.527 0.000 0.000 0.298 241 F C 1.669 177.527 175.800 0.098 0.000 1.161 241 F CA -0.346 57.717 58.000 0.105 0.000 1.353 241 F CB -0.619 38.419 39.000 0.063 0.000 0.951 241 F HN -0.133 nan 8.300 nan 0.000 0.508 242 A N -0.114 122.822 122.820 0.194 0.000 2.123 242 A HA 0.358 4.678 4.320 -0.000 0.000 0.214 242 A C 2.123 179.771 177.584 0.107 0.000 1.152 242 A CA 1.286 53.393 52.037 0.117 0.000 0.728 242 A CB -0.266 18.757 19.000 0.038 0.000 0.814 242 A HN 0.371 nan 8.150 nan 0.000 0.464 243 A N -1.147 121.770 122.820 0.161 0.000 2.055 243 A HA 0.418 4.738 4.320 -0.000 0.000 0.205 243 A C 1.901 179.664 177.584 0.298 0.000 1.235 243 A CA 0.616 52.775 52.037 0.202 0.000 0.822 243 A CB -0.273 18.853 19.000 0.211 0.000 0.903 243 A HN 0.385 nan 8.150 nan 0.000 0.473 244 L N -0.479 120.918 121.223 0.290 0.000 2.071 244 L HA 0.129 4.469 4.340 -0.000 0.000 0.201 244 L C 2.597 179.565 176.870 0.163 0.000 1.076 244 L CA 1.321 56.272 54.840 0.186 0.000 0.755 244 L CB -0.661 41.468 42.059 0.117 0.000 0.915 244 L HN 0.396 nan 8.230 nan 0.000 0.445 245 G N 0.625 109.547 108.800 0.204 0.000 2.672 245 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 245 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 245 G C -0.659 174.296 174.900 0.091 0.000 1.238 245 G CA 1.253 46.428 45.100 0.124 0.000 0.791 245 G HN 0.358 nan 8.290 nan 0.000 0.606 246 P HA -0.171 nan 4.420 nan 0.000 0.215 246 P C 2.145 179.494 177.300 0.081 0.000 1.163 246 P CA 2.484 65.631 63.100 0.077 0.000 0.894 246 P CB -0.435 31.312 31.700 0.077 0.000 0.791 247 A N -0.303 122.586 122.820 0.115 0.000 1.908 247 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 247 A C 2.533 180.169 177.584 0.086 0.000 1.181 247 A CA 2.251 54.361 52.037 0.122 0.000 0.627 247 A CB -1.711 17.418 19.000 0.215 0.000 0.818 247 A HN 0.081 nan 8.150 nan 0.000 0.445 248 V N -0.230 119.726 119.914 0.070 0.000 2.261 248 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 248 V C 3.084 179.198 176.094 0.033 0.000 1.047 248 V CA 2.076 64.400 62.300 0.041 0.000 1.015 248 V CB -1.331 30.506 31.823 0.023 0.000 0.642 248 V HN 0.638 nan 8.190 nan 0.000 0.446 249 A N -0.058 122.781 122.820 0.033 0.000 1.908 249 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 249 A C 2.363 179.961 177.584 0.024 0.000 1.181 249 A CA 2.290 54.340 52.037 0.023 0.000 0.627 249 A CB -0.802 18.210 19.000 0.021 0.000 0.818 249 A HN 0.604 nan 8.150 nan 0.000 0.445 250 A N -0.899 121.941 122.820 0.033 0.000 2.014 250 A HA 0.051 4.370 4.320 -0.000 0.000 0.218 250 A C 2.164 179.764 177.584 0.027 0.000 1.163 250 A CA 1.476 53.530 52.037 0.028 0.000 0.652 250 A CB -0.464 18.555 19.000 0.032 0.000 0.808 250 A HN 0.546 nan 8.150 nan 0.000 0.449 251 M N -0.987 118.633 119.600 0.033 0.000 2.388 251 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 251 M C 2.187 178.501 176.300 0.023 0.000 1.088 251 M CA 1.437 56.756 55.300 0.030 0.000 1.134 251 M CB -0.263 32.361 32.600 0.040 0.000 1.384 251 M HN 0.559 nan 8.290 nan 0.000 0.447 252 R N 1.501 122.013 120.500 0.020 0.000 2.080 252 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 252 R C 1.666 177.972 176.300 0.011 0.000 1.137 252 R CA 2.085 58.193 56.100 0.014 0.000 0.943 252 R CB -0.317 29.989 30.300 0.010 0.000 0.846 252 R HN 0.356 nan 8.270 nan 0.000 0.431 253 E N 0.150 120.356 120.200 0.010 0.000 2.047 253 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 253 E C 2.118 178.723 176.600 0.008 0.000 0.987 253 E CA 1.100 57.505 56.400 0.008 0.000 0.799 253 E CB -0.184 29.520 29.700 0.007 0.000 0.752 253 E HN 0.557 nan 8.360 nan 0.000 0.449 254 A N 1.106 123.933 122.820 0.010 0.000 1.978 254 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 254 A C 2.054 179.644 177.584 0.009 0.000 1.170 254 A CA 1.277 53.319 52.037 0.009 0.000 0.636 254 A CB -0.292 18.715 19.000 0.011 0.000 0.810 254 A HN 0.156 nan 8.150 nan 0.000 0.448 255 M N -0.604 119.003 119.600 0.011 0.000 2.595 255 M HA 0.022 4.502 4.480 -0.000 0.000 0.248 255 M C 1.258 177.563 176.300 0.008 0.000 1.119 255 M CA 0.766 56.072 55.300 0.010 0.000 1.079 255 M CB -0.623 31.985 32.600 0.013 0.000 1.472 255 M HN 0.458 nan 8.290 nan 0.000 0.501 256 E N -0.130 120.074 120.200 0.007 0.000 2.162 256 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 256 E C 1.821 178.423 176.600 0.004 0.000 0.953 256 E CA 0.247 56.650 56.400 0.005 0.000 0.849 256 E CB 0.080 29.782 29.700 0.004 0.000 0.810 256 E HN 0.408 nan 8.360 nan 0.000 0.470 257 K N 1.210 121.612 120.400 0.004 0.000 2.032 257 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 257 K C 2.314 178.916 176.600 0.003 0.000 1.048 257 K CA 0.931 57.220 56.287 0.003 0.000 0.927 257 K CB -0.154 32.348 32.500 0.003 0.000 0.712 257 K HN -0.007 nan 8.250 nan 0.000 0.441 258 L N 1.735 122.961 121.223 0.004 0.000 2.042 258 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 258 L C 2.241 179.114 176.870 0.005 0.000 1.076 258 L CA 1.792 56.635 54.840 0.004 0.000 0.749 258 L CB -0.304 41.759 42.059 0.006 0.000 0.893 258 L HN 0.039 nan 8.230 nan 0.000 0.432 259 K N -0.462 119.941 120.400 0.005 0.000 2.211 259 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 259 K C 2.173 178.775 176.600 0.004 0.000 1.050 259 K CA 1.043 57.333 56.287 0.005 0.000 0.945 259 K CB 0.082 32.584 32.500 0.005 0.000 0.732 259 K HN 0.421 nan 8.250 nan 0.000 0.451 260 R N 0.399 120.901 120.500 0.003 0.000 2.033 260 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 260 R C 1.170 177.471 176.300 0.002 0.000 1.223 260 R CA 1.179 57.280 56.100 0.002 0.000 0.971 260 R CB -0.208 30.093 30.300 0.002 0.000 0.855 260 R HN 0.112 nan 8.270 nan 0.000 0.452 261 D N 0.452 120.853 120.400 0.002 0.000 2.332 261 D HA 0.040 4.680 4.640 -0.000 0.000 0.244 261 D C 0.860 177.161 176.300 0.002 0.000 1.136 261 D CA 0.676 54.677 54.000 0.001 0.000 0.884 261 D CB -0.214 40.587 40.800 0.001 0.000 0.906 261 D HN 0.533 nan 8.370 nan 0.000 0.520 262 G N 1.267 110.068 108.800 0.003 0.000 2.352 262 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 262 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 262 G C 0.258 175.160 174.900 0.003 0.000 0.991 262 G CA 0.987 46.089 45.100 0.003 0.000 0.796 262 G HN 0.527 nan 8.290 nan 0.000 0.511 263 I N -1.797 118.775 120.570 0.002 0.000 2.828 263 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 263 I C -1.998 174.120 176.117 0.001 0.000 1.459 263 I CA -2.063 59.238 61.300 0.002 0.000 1.015 263 I CB 1.787 39.788 38.000 0.001 0.000 1.345 263 I HN -0.114 nan 8.210 nan 0.000 0.449 264 P HA 0.117 nan 4.420 nan 0.000 0.217 264 P C 0.743 178.041 177.300 -0.002 0.000 1.154 264 P CA 1.719 64.819 63.100 0.000 0.000 0.841 264 P CB 0.154 31.854 31.700 -0.001 0.000 0.788 265 G N 0.736 109.533 108.800 -0.004 0.000 2.324 265 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.292 265 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.292 265 G C -0.105 174.791 174.900 -0.007 0.000 1.079 265 G CA -0.251 44.846 45.100 -0.005 0.000 1.026 265 G HN 0.263 nan 8.290 nan 0.000 0.506 266 L N 0.136 121.353 121.223 -0.011 0.000 2.485 266 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 266 L C 1.123 177.984 176.870 -0.016 0.000 1.207 266 L CA -0.109 54.722 54.840 -0.015 0.000 0.855 266 L CB 0.364 42.410 42.059 -0.023 0.000 1.114 266 L HN 0.527 nan 8.230 nan 0.000 0.485 267 D N 2.441 122.833 120.400 -0.015 0.000 2.531 267 D HA 0.048 4.688 4.640 -0.000 0.000 0.239 267 D C 1.200 177.488 176.300 -0.020 0.000 1.144 267 D CA 0.719 54.710 54.000 -0.015 0.000 0.869 267 D CB 1.162 41.954 40.800 -0.013 0.000 1.160 267 D HN 0.579 nan 8.370 nan 0.000 0.484 268 K N 3.674 124.063 120.400 -0.017 0.000 2.227 268 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 268 K C 1.786 178.371 176.600 -0.024 0.000 1.045 268 K CA 2.176 58.452 56.287 -0.019 0.000 0.931 268 K CB -0.929 31.562 32.500 -0.014 0.000 0.721 268 K HN 0.797 nan 8.250 nan 0.000 0.469 269 E N -0.998 119.187 120.200 -0.024 0.000 2.481 269 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 269 E C 0.550 177.126 176.600 -0.040 0.000 1.047 269 E CA -0.102 56.281 56.400 -0.027 0.000 0.867 269 E CB -0.009 29.678 29.700 -0.022 0.000 0.858 269 E HN 0.646 nan 8.360 nan 0.000 0.513 270 M N 2.716 122.289 119.600 -0.045 0.000 3.709 270 M HA 0.040 4.520 4.480 -0.000 0.000 0.202 270 M C 0.035 176.283 176.300 -0.087 0.000 1.360 270 M CA -0.098 55.163 55.300 -0.066 0.000 1.600 270 M CB 0.025 32.591 32.600 -0.057 0.000 1.061 270 M HN -0.032 nan 8.290 nan 0.000 0.575 271 T N -2.071 112.431 114.554 -0.086 0.000 2.855 271 T HA 0.120 4.470 4.350 -0.000 0.000 0.314 271 T C -1.985 172.604 174.700 -0.186 0.000 1.077 271 T CA -1.227 60.813 62.100 -0.100 0.000 1.095 271 T CB 0.446 69.273 68.868 -0.068 0.000 0.987 271 T HN 0.181 nan 8.240 nan 0.000 0.546 272 P HA -0.164 nan 4.420 nan 0.000 0.215 272 P C 2.014 178.958 177.300 -0.594 0.000 1.157 272 P CA 1.192 63.984 63.100 -0.513 0.000 0.868 272 P CB -0.078 31.420 31.700 -0.336 0.000 0.788 273 Q N -0.873 118.803 119.800 -0.208 0.000 2.217 273 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 273 Q C 2.092 178.048 176.000 -0.073 0.000 0.988 273 Q CA 1.341 57.117 55.803 -0.045 0.000 0.878 273 Q CB -1.262 27.487 28.738 0.019 0.000 0.909 273 Q HN 0.326 nan 8.270 nan 0.000 0.424 274 M N 0.843 120.373 119.600 -0.117 0.000 2.099 274 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 274 M C 1.995 178.226 176.300 -0.117 0.000 1.067 274 M CA 1.325 56.571 55.300 -0.090 0.000 1.124 274 M CB -0.147 32.404 32.600 -0.082 0.000 1.353 274 M HN 0.220 nan 8.290 nan 0.000 0.410 275 L N -0.525 120.555 121.223 -0.238 0.000 2.141 275 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 275 L C 2.127 178.926 176.870 -0.118 0.000 1.094 275 L CA 1.568 56.267 54.840 -0.234 0.000 0.763 275 L CB -0.769 41.074 42.059 -0.361 0.000 0.908 275 L HN 0.236 nan 8.230 nan 0.000 0.437 276 F N -0.882 119.058 119.950 -0.017 0.000 2.234 276 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 276 F C 2.574 178.352 175.800 -0.036 0.000 1.089 276 F CA 0.206 58.191 58.000 -0.025 0.000 1.343 276 F CB -0.210 38.777 39.000 -0.022 0.000 1.040 276 F HN -0.131 nan 8.300 nan 0.000 0.498 277 R N 0.304 120.876 120.500 0.119 0.000 2.115 277 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 277 R C 2.099 178.417 176.300 0.029 0.000 1.111 277 R CA 0.957 57.086 56.100 0.049 0.000 0.976 277 R CB -0.590 29.722 30.300 0.019 0.000 0.870 277 R HN 0.158 nan 8.270 nan 0.000 0.445 278 V N 0.349 120.276 119.914 0.022 0.000 2.282 278 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 278 V C 1.557 177.666 176.094 0.026 0.000 1.057 278 V CA 1.420 63.728 62.300 0.014 0.000 1.032 278 V CB -0.313 31.511 31.823 0.001 0.000 0.645 278 V HN 0.442 nan 8.190 nan 0.000 0.447 279 C N 1.211 120.545 119.300 0.058 0.000 2.285 279 C HA 0.581 5.041 4.460 -0.000 0.000 0.361 279 C C 1.667 176.669 174.990 0.020 0.000 1.361 279 C CA -0.107 58.938 59.018 0.045 0.000 1.775 279 C CB -1.490 26.296 27.740 0.076 0.000 2.409 279 C HN 0.885 nan 8.230 nan 0.000 0.572 280 G N 1.213 110.017 108.800 0.006 0.000 2.147 280 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 280 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 280 G C 0.762 175.635 174.900 -0.045 0.000 1.005 280 G CA 0.556 45.644 45.100 -0.021 0.000 0.713 280 G HN 0.603 nan 8.290 nan 0.000 0.515 281 L N -0.086 121.118 121.223 -0.031 0.000 1.990 281 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 281 L C 2.443 179.232 176.870 -0.135 0.000 1.072 281 L CA 2.921 57.711 54.840 -0.084 0.000 0.755 281 L CB -0.245 41.807 42.059 -0.011 0.000 0.889 281 L HN 0.272 nan 8.230 nan 0.000 0.432 282 D N -0.053 120.296 120.400 -0.085 0.000 2.097 282 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 282 D C 2.305 178.546 176.300 -0.099 0.000 0.989 282 D CA 1.705 55.651 54.000 -0.091 0.000 0.827 282 D CB -0.162 40.609 40.800 -0.050 0.000 0.966 282 D HN 0.680 nan 8.370 nan 0.000 0.456 283 E N 1.096 121.250 120.200 -0.076 0.000 2.085 283 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 283 E C 2.158 178.705 176.600 -0.088 0.000 0.994 283 E CA 1.498 57.859 56.400 -0.065 0.000 0.801 283 E CB -0.959 28.713 29.700 -0.046 0.000 0.743 283 E HN 0.137 nan 8.360 nan 0.000 0.453 284 S N -0.145 115.483 115.700 -0.121 0.000 2.353 284 S HA -0.147 4.322 4.470 -0.000 0.000 0.222 284 S C 2.181 176.653 174.600 -0.214 0.000 1.035 284 S CA 1.797 59.905 58.200 -0.153 0.000 1.025 284 S CB -0.326 62.759 63.200 -0.193 0.000 0.902 284 S HN 0.611 nan 8.310 nan 0.000 0.440 285 M N 0.316 119.708 119.600 -0.347 0.000 2.460 285 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 285 M C 2.011 178.229 176.300 -0.137 0.000 1.071 285 M CA 0.978 56.019 55.300 -0.431 0.000 1.096 285 M CB -0.227 32.049 32.600 -0.540 0.000 1.408 285 M HN 0.121 nan 8.290 nan 0.000 0.463 286 K N 0.337 120.679 120.400 -0.096 0.000 2.044 286 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 286 K C 1.825 178.416 176.600 -0.014 0.000 1.049 286 K CA 0.729 56.993 56.287 -0.039 0.000 0.945 286 K CB 0.027 32.503 32.500 -0.040 0.000 0.724 286 K HN 0.040 nan 8.250 nan 0.000 0.440 287 V N 2.084 121.985 119.914 -0.020 0.000 2.222 287 V HA -0.373 3.747 4.120 -0.000 0.000 0.252 287 V C 2.125 178.235 176.094 0.027 0.000 1.060 287 V CA 2.399 64.699 62.300 -0.001 0.000 1.027 287 V CB -0.486 31.332 31.823 -0.008 0.000 0.644 287 V HN 0.522 nan 8.190 nan 0.000 0.448 288 D N -0.513 119.922 120.400 0.057 0.000 2.144 288 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 288 D C 2.150 178.509 176.300 0.099 0.000 0.984 288 D CA 1.468 55.536 54.000 0.113 0.000 0.834 288 D CB 0.164 41.120 40.800 0.260 0.000 0.955 288 D HN 0.425 nan 8.370 nan 0.000 0.465 289 A N 0.680 123.552 122.820 0.085 0.000 1.845 289 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 289 A C 2.235 179.842 177.584 0.039 0.000 1.195 289 A CA 1.705 53.781 52.037 0.064 0.000 0.616 289 A CB -0.813 18.213 19.000 0.044 0.000 0.832 289 A HN 0.233 nan 8.150 nan 0.000 0.443 290 Q N -0.786 119.029 119.800 0.026 0.000 2.124 290 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 290 Q C 2.033 178.043 176.000 0.017 0.000 0.977 290 Q CA 1.420 57.233 55.803 0.017 0.000 0.850 290 Q CB -0.379 28.365 28.738 0.009 0.000 0.901 290 Q HN 0.668 nan 8.270 nan 0.000 0.429 291 A N -0.638 122.195 122.820 0.021 0.000 2.248 291 A HA 0.222 4.542 4.320 -0.000 0.000 0.210 291 A C 1.446 179.040 177.584 0.017 0.000 1.174 291 A CA 0.938 52.985 52.037 0.018 0.000 0.750 291 A CB -0.664 18.348 19.000 0.020 0.000 0.780 291 A HN 0.499 nan 8.150 nan 0.000 0.478 292 G N -2.214 106.597 108.800 0.019 0.000 2.175 292 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 292 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 292 G C 0.776 175.687 174.900 0.018 0.000 0.982 292 G CA 0.204 45.314 45.100 0.016 0.000 0.641 292 G HN 1.471 nan 8.290 nan 0.000 0.527 293 G N -0.501 108.316 108.800 0.028 0.000 2.554 293 G HA2 0.587 4.547 3.960 -0.000 0.000 0.238 293 G HA3 0.587 4.547 3.960 -0.000 0.000 0.238 293 G C 0.848 175.768 174.900 0.033 0.000 1.259 293 G CA 0.729 45.847 45.100 0.030 0.000 0.843 293 G HN 1.511 nan 8.290 nan 0.000 0.582 294 A N 0.710 123.534 122.820 0.008 0.000 2.551 294 A HA 0.610 4.930 4.320 -0.000 0.000 0.252 294 A C 1.916 179.475 177.584 -0.041 0.000 1.199 294 A CA 1.090 53.128 52.037 0.001 0.000 0.972 294 A CB 0.215 19.210 19.000 -0.008 0.000 1.153 294 A HN 1.267 nan 8.150 nan 0.000 0.559 295 A N -0.867 121.887 122.820 -0.110 0.000 2.172 295 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 295 A C 1.470 178.737 177.584 -0.528 0.000 1.154 295 A CA 1.213 53.065 52.037 -0.308 0.000 0.701 295 A CB -0.597 18.164 19.000 -0.398 0.000 0.789 295 A HN 0.493 nan 8.150 nan 0.000 0.465 296 F N -0.391 119.554 119.950 -0.009 0.000 2.514 296 F HA 0.179 4.706 4.527 -0.000 0.000 0.281 296 F C 1.574 177.374 175.800 -0.001 0.000 1.060 296 F CA 0.385 58.381 58.000 -0.006 0.000 1.397 296 F CB -0.540 38.456 39.000 -0.007 0.000 1.129 296 F HN 0.226 nan 8.300 nan 0.000 0.620 297 D N 0.384 120.880 120.400 0.160 0.000 2.703 297 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 297 D C 1.459 177.798 176.300 0.064 0.000 1.119 297 D CA 0.956 55.013 54.000 0.095 0.000 0.845 297 D CB -0.494 40.343 40.800 0.061 0.000 1.182 297 D HN 0.662 nan 8.370 nan 0.000 0.493 298 G N 0.272 109.106 108.800 0.058 0.000 2.527 298 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 298 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 298 G C 1.640 176.578 174.900 0.063 0.000 1.177 298 G CA 1.251 46.380 45.100 0.050 0.000 0.695 298 G HN 2.626 nan 8.290 nan 0.000 0.517 299 G N -1.769 107.090 108.800 0.098 0.000 2.344 299 G HA2 0.281 4.241 3.960 -0.000 0.000 0.215 299 G HA3 0.281 4.241 3.960 -0.000 0.000 0.215 299 G C 1.332 176.314 174.900 0.136 0.000 1.293 299 G CA 2.735 47.898 45.100 0.105 0.000 1.305 299 G HN 2.190 nan 8.290 nan 0.000 0.484 300 V N -0.201 119.774 119.914 0.100 0.000 6.046 300 V HA 0.316 4.436 4.120 -0.000 0.000 1.000 300 V C 0.328 176.471 176.094 0.081 0.000 2.768 300 V CA 1.681 64.048 62.300 0.112 0.000 5.095 300 V CB -1.083 30.826 31.823 0.144 0.000 0.397 300 V HN 2.371 nan 8.190 nan 0.000 0.680 301 D N 1.582 122.018 120.400 0.060 0.000 2.402 301 D HA 0.701 5.341 4.640 -0.000 0.000 0.268 301 D C 0.157 176.482 176.300 0.042 0.000 1.294 301 D CA 1.596 55.622 54.000 0.043 0.000 0.945 301 D CB 0.455 41.275 40.800 0.033 0.000 1.112 301 D HN 2.322 nan 8.370 nan 0.000 0.517 302 L N 0.000 121.247 121.223 0.040 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.860 54.840 0.033 0.000 0.813 302 L CB 0.000 42.076 42.059 0.029 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502