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 1ufk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPXXXXX DATA SEQUENCE XGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.502 176.300 0.337 0.000 1.140 1 M CA 0.000 55.534 55.300 0.390 0.000 0.988 1 M CB 0.000 32.849 32.600 0.415 0.000 1.302 2 W N 0.783 122.292 121.300 0.349 0.000 2.761 2 W HA 0.801 5.461 4.660 -0.001 0.000 0.340 2 W C -1.025 175.749 176.519 0.427 0.000 1.072 2 W CA -0.685 56.872 57.345 0.353 0.000 1.215 2 W CB 1.874 31.529 29.460 0.325 0.000 1.420 2 W HN 0.582 nan 8.180 nan 0.000 0.519 3 V N 3.282 123.442 119.914 0.409 0.000 2.667 3 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 3 V C -1.786 174.315 176.094 0.011 0.000 1.048 3 V CA -0.969 61.312 62.300 -0.030 0.000 0.928 3 V CB 1.575 33.102 31.823 -0.493 0.000 1.004 3 V HN 0.394 nan 8.190 nan 0.000 0.444 4 Y N 6.514 126.571 120.300 -0.405 0.000 2.388 4 Y HA 0.606 5.156 4.550 -0.001 0.000 0.328 4 Y C 0.196 175.774 175.900 -0.537 0.000 0.963 4 Y CA -0.857 56.778 58.100 -0.776 0.000 1.240 4 Y CB 0.880 38.640 38.460 -1.167 0.000 1.118 4 Y HN 0.605 nan 8.280 nan 0.000 0.484 5 R N 6.304 126.366 120.500 -0.731 0.000 2.254 5 R HA 0.626 4.965 4.340 -0.000 0.000 0.318 5 R C -1.399 174.572 176.300 -0.549 0.000 1.031 5 R CA -0.609 55.113 56.100 -0.630 0.000 0.905 5 R CB 1.117 30.984 30.300 -0.722 0.000 1.050 5 R HN 0.618 nan 8.270 nan 0.000 0.456 6 L N 2.479 123.517 121.223 -0.309 0.000 2.365 6 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 6 L C -0.332 176.482 176.870 -0.093 0.000 1.000 6 L CA -1.101 53.590 54.840 -0.249 0.000 0.819 6 L CB 1.879 43.805 42.059 -0.221 0.000 1.284 6 L HN 0.347 nan 8.230 nan 0.000 0.418 7 K N 1.974 122.322 120.400 -0.087 0.000 2.298 7 K HA 0.736 5.056 4.320 -0.000 0.000 0.280 7 K C -0.071 176.512 176.600 -0.030 0.000 1.032 7 K CA 0.609 56.875 56.287 -0.036 0.000 0.958 7 K CB 0.945 33.422 32.500 -0.039 0.000 0.978 7 K HN 0.762 nan 8.250 nan 0.000 0.472 8 G N 1.421 110.214 108.800 -0.013 0.000 2.392 8 G HA2 0.027 3.987 3.960 -0.000 0.000 0.677 8 G HA3 0.027 3.987 3.960 -0.000 0.000 0.677 8 G C -0.671 174.221 174.900 -0.014 0.000 1.334 8 G CA -0.491 44.598 45.100 -0.017 0.000 0.961 8 G HN 0.897 nan 8.290 nan 0.000 0.616 9 T N -0.764 113.779 114.554 -0.018 0.000 2.874 9 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 9 T C 1.931 176.615 174.700 -0.026 0.000 0.994 9 T CA -0.098 61.991 62.100 -0.019 0.000 1.015 9 T CB 1.398 70.255 68.868 -0.017 0.000 1.028 9 T HN 0.723 nan 8.240 nan 0.000 0.523 10 L N 0.259 121.466 121.223 -0.027 0.000 2.042 10 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 10 L C 3.053 179.903 176.870 -0.034 0.000 1.076 10 L CA 1.865 56.684 54.840 -0.036 0.000 0.749 10 L CB -0.573 41.464 42.059 -0.036 0.000 0.893 10 L HN 0.920 nan 8.230 nan 0.000 0.432 11 E N 0.286 120.470 120.200 -0.026 0.000 2.085 11 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 11 E C 2.158 178.744 176.600 -0.023 0.000 0.994 11 E CA 1.341 57.728 56.400 -0.022 0.000 0.801 11 E CB -0.003 29.687 29.700 -0.017 0.000 0.743 11 E HN 0.477 nan 8.360 nan 0.000 0.453 12 A N 0.636 123.441 122.820 -0.025 0.000 1.929 12 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 12 A C 2.032 179.593 177.584 -0.037 0.000 1.176 12 A CA 0.778 52.799 52.037 -0.026 0.000 0.628 12 A CB -0.281 18.705 19.000 -0.023 0.000 0.816 12 A HN 0.310 nan 8.150 nan 0.000 0.444 13 L N -0.497 120.695 121.223 -0.053 0.000 2.591 13 L HA 0.015 4.354 4.340 -0.000 0.000 0.228 13 L C 1.671 178.484 176.870 -0.095 0.000 1.133 13 L CA 0.473 55.262 54.840 -0.084 0.000 0.880 13 L CB -0.316 41.679 42.059 -0.106 0.000 1.033 13 L HN 0.376 nan 8.230 nan 0.000 0.450 14 D N 1.433 121.796 120.400 -0.061 0.000 2.170 14 D HA -0.208 4.431 4.640 -0.000 0.000 0.193 14 D C -0.630 175.640 176.300 -0.051 0.000 1.004 14 D CA 1.748 55.719 54.000 -0.048 0.000 0.860 14 D CB -0.413 40.373 40.800 -0.023 0.000 0.931 14 D HN 0.160 nan 8.370 nan 0.000 0.448 15 P HA -0.058 nan 4.420 nan 0.000 0.221 15 P C 1.294 178.561 177.300 -0.055 0.000 1.145 15 P CA 1.124 64.207 63.100 -0.029 0.000 0.795 15 P CB -0.217 31.477 31.700 -0.010 0.000 0.775 16 I N -6.167 114.308 120.570 -0.158 0.000 4.018 16 I HA 0.114 4.284 4.170 -0.000 0.000 0.337 16 I C 1.473 177.367 176.117 -0.373 0.000 1.327 16 I CA 0.059 61.159 61.300 -0.332 0.000 1.100 16 I CB -0.491 37.049 38.000 -0.766 0.000 1.025 16 I HN -0.198 nan 8.210 nan 0.000 0.396 17 L N 1.544 122.616 121.223 -0.251 0.000 2.042 17 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 17 L C -0.125 176.606 176.870 -0.232 0.000 1.076 17 L CA 1.720 56.376 54.840 -0.307 0.000 0.749 17 L CB -2.186 39.746 42.059 -0.211 0.000 0.893 17 L HN 0.248 nan 8.230 nan 0.000 0.432 18 P HA -0.146 nan 4.420 nan 0.000 0.216 18 P C 1.603 178.987 177.300 0.140 0.000 1.150 18 P CA 1.738 64.932 63.100 0.156 0.000 0.837 18 P CB -0.181 31.594 31.700 0.125 0.000 0.786 19 G N -0.364 108.492 108.800 0.093 0.000 2.418 19 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 19 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 19 G C 1.459 176.499 174.900 0.233 0.000 1.158 19 G CA 0.522 45.757 45.100 0.224 0.000 0.771 19 G HN 0.225 nan 8.290 nan 0.000 0.545 20 L N -0.751 120.504 121.223 0.054 0.000 2.046 20 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 20 L C 2.741 179.669 176.870 0.096 0.000 1.077 20 L CA 0.895 55.794 54.840 0.098 0.000 0.747 20 L CB -0.480 41.491 42.059 -0.147 0.000 0.896 20 L HN 0.191 nan 8.230 nan 0.000 0.432 21 F N 0.237 120.237 119.950 0.083 0.000 2.134 21 F HA -0.243 4.285 4.527 0.002 0.000 0.299 21 F C 2.426 178.271 175.800 0.075 0.000 1.097 21 F CA 0.814 58.835 58.000 0.036 0.000 1.264 21 F CB -0.261 38.749 39.000 0.018 0.000 1.001 21 F HN 0.155 nan 8.300 nan 0.000 0.479 22 D N -0.020 120.552 120.400 0.288 0.000 2.178 22 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 22 D C 2.333 178.759 176.300 0.210 0.000 0.980 22 D CA 1.309 55.432 54.000 0.204 0.000 0.842 22 D CB -0.725 40.174 40.800 0.166 0.000 0.948 22 D HN 0.336 nan 8.370 nan 0.000 0.472 23 G N -0.311 108.650 108.800 0.270 0.000 2.679 23 G HA2 0.129 4.088 3.960 -0.000 0.000 0.212 23 G HA3 0.129 4.088 3.960 -0.000 0.000 0.212 23 G C 1.197 176.357 174.900 0.433 0.000 1.137 23 G CA 0.705 46.001 45.100 0.327 0.000 0.787 23 G HN 0.465 nan 8.290 nan 0.000 0.534 24 G N -1.647 107.345 108.800 0.319 0.000 2.148 24 G HA2 0.167 4.127 3.960 -0.000 0.000 0.203 24 G HA3 0.167 4.127 3.960 -0.000 0.000 0.203 24 G C 0.431 175.318 174.900 -0.021 0.000 0.993 24 G CA 0.108 45.351 45.100 0.238 0.000 0.661 24 G HN 1.299 nan 8.290 nan 0.000 0.518 25 A N 0.154 122.770 122.820 -0.341 0.000 2.520 25 A HA 0.635 4.954 4.320 -0.000 0.000 0.245 25 A C 1.441 178.988 177.584 -0.061 0.000 1.072 25 A CA 0.558 52.121 52.037 -0.790 0.000 0.761 25 A CB 0.295 18.902 19.000 -0.655 0.000 1.004 25 A HN 0.305 nan 8.150 nan 0.000 0.499 26 R N 1.935 122.422 120.500 -0.022 0.000 2.279 26 R HA 0.174 4.514 4.340 -0.000 0.000 0.195 26 R C 0.763 177.175 176.300 0.187 0.000 0.905 26 R CA 0.941 57.108 56.100 0.112 0.000 1.044 26 R CB 0.317 30.688 30.300 0.118 0.000 1.056 26 R HN 0.776 nan 8.270 nan 0.000 0.535 27 G N 0.316 109.275 108.800 0.264 0.000 2.659 27 G HA2 0.671 4.631 3.960 -0.000 0.000 0.296 27 G HA3 0.671 4.631 3.960 -0.000 0.000 0.296 27 G C -1.474 173.707 174.900 0.468 0.000 1.369 27 G CA -0.435 44.877 45.100 0.354 0.000 0.937 27 G HN -0.046 nan 8.290 nan 0.000 0.485 28 L N 0.031 121.475 121.223 0.368 0.000 2.455 28 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 28 L C -1.710 175.231 176.870 0.119 0.000 0.968 28 L CA -0.612 54.394 54.840 0.277 0.000 0.827 28 L CB 2.845 44.959 42.059 0.091 0.000 1.317 28 L HN 0.631 nan 8.230 nan 0.000 0.407 29 W N 1.754 123.193 121.300 0.232 0.000 3.097 29 W HA 0.356 5.016 4.660 0.000 0.000 0.335 29 W C -0.381 176.130 176.519 -0.014 0.000 1.114 29 W CA -0.325 57.082 57.345 0.103 0.000 1.231 29 W CB 1.952 31.476 29.460 0.105 0.000 1.388 29 W HN 0.320 nan 8.180 nan 0.000 0.485 30 E N 3.629 123.904 120.200 0.126 0.000 2.167 30 E HA 0.384 4.734 4.350 -0.000 0.000 0.284 30 E C -0.446 176.145 176.600 -0.014 0.000 1.016 30 E CA -0.544 55.875 56.400 0.031 0.000 0.817 30 E CB 0.816 30.516 29.700 -0.001 0.000 1.080 30 E HN 0.449 nan 8.360 nan 0.000 0.397 31 R N 4.475 124.869 120.500 -0.177 0.000 2.468 31 R HA 0.104 4.444 4.340 -0.000 0.000 0.302 31 R C -0.933 175.246 176.300 -0.201 0.000 1.041 31 R CA -0.292 55.618 56.100 -0.318 0.000 0.899 31 R CB 0.640 30.428 30.300 -0.854 0.000 1.167 31 R HN 0.702 nan 8.270 nan 0.000 0.483 32 E N 2.888 123.017 120.200 -0.118 0.000 2.202 32 E HA -0.257 4.093 4.350 -0.000 0.000 0.169 32 E C 0.425 177.008 176.600 -0.029 0.000 1.536 32 E CA 0.917 57.278 56.400 -0.064 0.000 0.664 32 E CB -0.961 28.699 29.700 -0.067 0.000 1.064 32 E HN 1.153 nan 8.360 nan 0.000 0.327 33 G N 0.831 109.619 108.800 -0.021 0.000 2.155 33 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 33 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 33 G C 0.002 174.910 174.900 0.014 0.000 0.983 33 G CA 0.963 46.060 45.100 -0.005 0.000 0.676 33 G HN 0.484 nan 8.290 nan 0.000 0.528 34 E N -1.432 118.784 120.200 0.028 0.000 2.393 34 E HA 0.614 4.964 4.350 -0.000 0.000 0.273 34 E C -0.979 175.683 176.600 0.103 0.000 0.918 34 E CA -1.011 55.449 56.400 0.098 0.000 0.773 34 E CB 2.849 32.704 29.700 0.258 0.000 1.275 34 E HN 0.092 nan 8.360 nan 0.000 0.451 35 V N 1.892 121.900 119.914 0.157 0.000 2.409 35 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 35 V C -1.294 174.992 176.094 0.321 0.000 1.020 35 V CA -0.723 61.669 62.300 0.154 0.000 0.848 35 V CB 0.815 32.659 31.823 0.036 0.000 0.990 35 V HN 0.563 nan 8.190 nan 0.000 0.430 36 W N 3.407 124.686 121.300 -0.034 0.000 2.376 36 W HA 0.775 5.435 4.660 -0.001 0.000 0.312 36 W C 0.146 176.555 176.519 -0.182 0.000 1.060 36 W CA -1.200 56.035 57.345 -0.184 0.000 1.221 36 W CB 1.594 30.936 29.460 -0.196 0.000 1.281 36 W HN 0.606 nan 8.180 nan 0.000 0.456 37 A N 4.312 127.116 122.820 -0.028 0.000 2.303 37 A HA 0.829 5.149 4.320 -0.000 0.000 0.320 37 A C -1.510 176.091 177.584 0.028 0.000 1.192 37 A CA -0.535 51.551 52.037 0.083 0.000 0.821 37 A CB 0.288 19.427 19.000 0.231 0.000 1.188 37 A HN 0.378 nan 8.150 nan 0.000 0.492 38 F N 1.903 121.978 119.950 0.208 0.000 2.415 38 F HA 0.701 5.228 4.527 -0.000 0.000 0.348 38 F C -0.400 175.475 175.800 0.124 0.000 1.119 38 F CA -0.220 57.959 58.000 0.298 0.000 1.069 38 F CB 1.301 40.455 39.000 0.257 0.000 1.124 38 F HN 0.445 nan 8.300 nan 0.000 0.472 39 F N 2.429 122.688 119.950 0.516 0.000 2.620 39 F HA 0.488 5.015 4.527 0.001 0.000 0.320 39 F C -1.786 174.242 175.800 0.380 0.000 1.069 39 F CA -2.439 55.810 58.000 0.415 0.000 0.953 39 F CB 1.029 40.281 39.000 0.421 0.000 1.322 39 F HN 0.168 nan 8.300 nan 0.000 0.479 40 P HA 0.070 nan 4.420 nan 0.000 0.216 40 P C -0.602 176.895 177.300 0.329 0.000 1.153 40 P CA 1.415 64.716 63.100 0.336 0.000 0.844 40 P CB 0.393 32.226 31.700 0.222 0.000 0.787 41 A N -2.482 120.426 122.820 0.146 0.000 2.609 41 A HA 0.621 4.940 4.320 -0.000 0.000 0.291 41 A C -2.979 174.166 177.584 -0.731 0.000 1.096 41 A CA -1.642 50.217 52.037 -0.297 0.000 0.684 41 A CB 0.272 19.103 19.000 -0.282 0.000 1.282 41 A HN -0.241 nan 8.150 nan 0.000 0.412 42 P HA 0.370 nan 4.420 nan 0.000 0.268 42 P C -0.474 175.986 177.300 -1.401 0.000 1.205 42 P CA 0.059 61.792 63.100 -2.280 0.000 0.771 42 P CB 0.780 31.102 31.700 -2.297 0.000 0.858 43 V N -1.000 118.154 119.914 -1.266 0.000 3.040 43 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 43 V C -0.547 175.365 176.094 -0.303 0.000 1.115 43 V CA -1.278 60.703 62.300 -0.532 0.000 0.998 43 V CB 2.051 33.711 31.823 -0.271 0.000 1.042 43 V HN 0.287 nan 8.190 nan 0.000 0.433 44 D N 1.942 122.225 120.400 -0.195 0.000 2.358 44 D HA 0.433 5.072 4.640 -0.000 0.000 0.258 44 D C -0.635 175.609 176.300 -0.093 0.000 1.223 44 D CA 0.518 54.453 54.000 -0.108 0.000 0.886 44 D CB 0.190 40.929 40.800 -0.102 0.000 1.120 44 D HN 0.676 nan 8.370 nan 0.000 0.482 45 L N 5.630 126.806 121.223 -0.079 0.000 2.381 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 45 L C -1.518 175.244 176.870 -0.180 0.000 0.997 45 L CA -1.629 53.102 54.840 -0.181 0.000 0.818 45 L CB 2.607 44.506 42.059 -0.266 0.000 1.310 45 L HN 0.413 nan 8.230 nan 0.000 0.416 46 P HA 0.046 nan 4.420 nan 0.000 0.257 46 P C 0.543 177.681 177.300 -0.269 0.000 1.281 46 P CA 0.403 63.309 63.100 -0.323 0.000 0.826 46 P CB 0.124 31.612 31.700 -0.353 0.000 1.237 47 Y N 0.808 121.176 120.300 0.113 0.000 2.529 47 Y HA 0.089 4.639 4.550 -0.000 0.000 0.290 47 Y C 0.820 176.739 175.900 0.032 0.000 1.177 47 Y CA -0.122 58.032 58.100 0.090 0.000 1.305 47 Y CB -0.350 38.194 38.460 0.141 0.000 1.047 47 Y HN -0.009 nan 8.280 nan 0.000 0.522 48 E N 0.046 120.333 120.200 0.144 0.000 2.416 48 E HA -0.165 4.185 4.350 -0.000 0.000 0.249 48 E C 0.609 177.137 176.600 -0.119 0.000 1.124 48 E CA 0.091 56.510 56.400 0.031 0.000 0.732 48 E CB -1.348 28.358 29.700 0.011 0.000 1.286 48 E HN 0.606 nan 8.360 nan 0.000 0.394 49 G N -0.189 108.409 108.800 -0.336 0.000 2.531 49 G HA2 0.579 4.538 3.960 -0.000 0.000 0.313 49 G HA3 0.579 4.538 3.960 -0.000 0.000 0.313 49 G C -0.593 173.861 174.900 -0.743 0.000 1.238 49 G CA -0.093 44.445 45.100 -0.936 0.000 0.994 49 G HN 0.164 nan 8.290 nan 0.000 0.493 50 V N -0.280 119.202 119.914 -0.720 0.000 2.495 50 V HA 0.618 4.737 4.120 -0.000 0.000 0.298 50 V C -1.240 174.683 176.094 -0.284 0.000 1.031 50 V CA -1.165 60.931 62.300 -0.340 0.000 0.871 50 V CB 1.149 32.849 31.823 -0.205 0.000 0.988 50 V HN 0.661 nan 8.190 nan 0.000 0.432 51 W N 4.361 125.719 121.300 0.097 0.000 2.316 51 W HA 0.660 5.319 4.660 -0.001 0.000 0.321 51 W C 0.246 176.906 176.519 0.235 0.000 1.203 51 W CA 0.033 57.505 57.345 0.211 0.000 1.214 51 W CB 0.889 30.454 29.460 0.175 0.000 1.169 51 W HN 0.665 nan 8.180 nan 0.000 0.561 52 E N 1.708 122.251 120.200 0.571 0.000 2.388 52 E HA 0.077 4.426 4.350 -0.000 0.000 0.289 52 E C -1.347 175.168 176.600 -0.141 0.000 0.944 52 E CA -0.741 55.773 56.400 0.189 0.000 0.792 52 E CB 1.226 30.892 29.700 -0.057 0.000 1.239 52 E HN 0.485 nan 8.360 nan 0.000 0.412 53 E N 2.544 122.154 120.200 -0.983 0.000 2.392 53 E HA 0.187 4.536 4.350 -0.000 0.000 0.264 53 E C -0.808 175.496 176.600 -0.494 0.000 1.024 53 E CA -0.410 55.180 56.400 -1.351 0.000 0.903 53 E CB 0.930 29.638 29.700 -1.653 0.000 0.963 53 E HN 0.276 nan 8.360 nan 0.000 0.432 54 V N 3.640 123.397 119.914 -0.262 0.000 2.546 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.284 54 V C 0.791 176.885 176.094 -0.001 0.000 1.050 54 V CA 0.272 62.544 62.300 -0.047 0.000 0.981 54 V CB 1.270 33.157 31.823 0.107 0.000 0.990 54 V HN 0.801 nan 8.190 nan 0.000 0.474 55 G N 1.805 110.634 108.800 0.048 0.000 2.816 55 G HA2 0.405 4.365 3.960 -0.000 0.000 0.288 55 G HA3 0.405 4.365 3.960 -0.000 0.000 0.288 55 G C 0.090 175.136 174.900 0.243 0.000 1.334 55 G CA -0.347 44.817 45.100 0.106 0.000 0.978 55 G HN 0.544 nan 8.290 nan 0.000 0.493 56 D N -0.493 120.024 120.400 0.196 0.000 2.149 56 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 56 D C 1.911 178.335 176.300 0.207 0.000 0.990 56 D CA 1.319 55.445 54.000 0.209 0.000 0.839 56 D CB 0.134 40.981 40.800 0.079 0.000 0.948 56 D HN 0.679 nan 8.370 nan 0.000 0.460 57 E N 0.452 120.731 120.200 0.132 0.000 2.110 57 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 57 E C 1.338 178.011 176.600 0.122 0.000 0.988 57 E CA 0.986 57.451 56.400 0.107 0.000 0.804 57 E CB 0.215 29.953 29.700 0.063 0.000 0.745 57 E HN 0.205 nan 8.360 nan 0.000 0.458 58 D N -0.334 120.133 120.400 0.112 0.000 2.117 58 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 58 D C 1.555 177.884 176.300 0.047 0.000 0.987 58 D CA 0.920 54.962 54.000 0.070 0.000 0.829 58 D CB -0.383 40.432 40.800 0.025 0.000 0.961 58 D HN 0.379 nan 8.370 nan 0.000 0.460 59 W N 1.440 122.776 121.300 0.060 0.000 2.358 59 W HA -0.040 4.619 4.660 -0.001 0.000 0.303 59 W C 2.515 179.085 176.519 0.085 0.000 1.208 59 W CA 0.294 57.663 57.345 0.041 0.000 1.274 59 W CB -0.545 28.919 29.460 0.007 0.000 1.138 59 W HN -0.063 nan 8.180 nan 0.000 0.515 60 L N -0.145 121.270 121.223 0.320 0.000 2.017 60 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 60 L C 2.518 179.557 176.870 0.283 0.000 1.073 60 L CA 1.710 56.733 54.840 0.306 0.000 0.745 60 L CB -0.811 41.375 42.059 0.213 0.000 0.894 60 L HN -0.069 nan 8.230 nan 0.000 0.432 61 E N 0.331 120.617 120.200 0.143 0.000 2.085 61 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 61 E C 2.025 178.612 176.600 -0.020 0.000 0.994 61 E CA 1.640 58.057 56.400 0.029 0.000 0.801 61 E CB -0.133 29.565 29.700 -0.004 0.000 0.743 61 E HN 0.397 nan 8.360 nan 0.000 0.453 62 A N 0.018 122.831 122.820 -0.011 0.000 1.877 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 62 A C 2.176 179.762 177.584 0.004 0.000 1.186 62 A CA 1.638 53.605 52.037 -0.116 0.000 0.620 62 A CB -1.432 17.424 19.000 -0.241 0.000 0.822 62 A HN 0.625 nan 8.150 nan 0.000 0.443 63 W N 0.930 122.226 121.300 -0.007 0.000 2.335 63 W HA -0.224 4.436 4.660 -0.001 0.000 0.311 63 W C 2.279 178.847 176.519 0.082 0.000 1.213 63 W CA 2.127 59.507 57.345 0.057 0.000 1.274 63 W CB -0.382 29.141 29.460 0.105 0.000 1.148 63 W HN 0.272 nan 8.180 nan 0.000 0.498 64 R N -0.123 120.322 120.500 -0.090 0.000 2.091 64 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 64 R C 2.374 178.598 176.300 -0.126 0.000 1.136 64 R CA 1.857 57.813 56.100 -0.241 0.000 0.959 64 R CB -0.510 29.747 30.300 -0.071 0.000 0.856 64 R HN 0.108 nan 8.270 nan 0.000 0.437 65 R N 0.403 120.803 120.500 -0.168 0.000 2.120 65 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 65 R C 1.379 177.668 176.300 -0.018 0.000 1.123 65 R CA 1.280 57.295 56.100 -0.142 0.000 0.975 65 R CB -0.383 29.802 30.300 -0.192 0.000 0.866 65 R HN 0.261 nan 8.270 nan 0.000 0.446 66 D N 0.275 120.639 120.400 -0.060 0.000 2.347 66 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 66 D C 0.279 176.585 176.300 0.010 0.000 0.985 66 D CA 0.071 54.065 54.000 -0.010 0.000 0.879 66 D CB 0.174 40.975 40.800 0.001 0.000 0.919 66 D HN 0.008 nan 8.370 nan 0.000 0.526 67 L N 0.920 122.119 121.223 -0.039 0.000 2.485 67 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 67 L C 0.559 177.580 176.870 0.252 0.000 1.207 67 L CA 0.472 55.328 54.840 0.026 0.000 0.855 67 L CB 0.594 42.570 42.059 -0.138 0.000 1.114 67 L HN -0.143 nan 8.230 nan 0.000 0.485 68 K N 2.973 123.478 120.400 0.175 0.000 2.395 68 K HA 0.500 4.820 4.320 -0.000 0.000 0.247 68 K C -2.485 174.124 176.600 0.015 0.000 0.973 68 K CA -1.913 54.372 56.287 -0.003 0.000 0.828 68 K CB 1.479 33.966 32.500 -0.021 0.000 1.272 68 K HN 0.230 nan 8.250 nan 0.000 0.439 69 P HA -0.063 nan 4.420 nan 0.000 0.264 69 P C -1.437 175.823 177.300 -0.067 0.000 1.179 69 P CA 0.158 63.200 63.100 -0.096 0.000 0.763 69 P CB 0.478 32.106 31.700 -0.120 0.000 0.806 70 A N 3.727 126.499 122.820 -0.080 0.000 2.319 70 A HA 0.487 4.807 4.320 -0.000 0.000 0.310 70 A C -0.402 177.115 177.584 -0.111 0.000 1.152 70 A CA -0.717 51.282 52.037 -0.064 0.000 0.783 70 A CB 0.316 19.334 19.000 0.030 0.000 1.184 70 A HN 0.467 nan 8.150 nan 0.000 0.474 71 L N 1.484 122.653 121.223 -0.092 0.000 2.439 71 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 71 L C 0.746 177.606 176.870 -0.016 0.000 1.179 71 L CA 0.132 54.927 54.840 -0.075 0.000 0.828 71 L CB 1.367 43.418 42.059 -0.013 0.000 1.106 71 L HN 0.876 nan 8.230 nan 0.000 0.467 72 A N 3.665 126.496 122.820 0.018 0.000 3.068 72 A HA 0.445 4.765 4.320 -0.000 0.000 0.269 72 A C -2.571 175.095 177.584 0.136 0.000 1.259 72 A CA -0.915 51.167 52.037 0.075 0.000 0.938 72 A CB 0.077 19.121 19.000 0.074 0.000 1.433 72 A HN 0.391 nan 8.150 nan 0.000 0.664 73 P HA 0.025 nan 4.420 nan 0.000 0.263 73 P C -2.034 175.281 177.300 0.025 0.000 1.162 73 P CA -0.065 63.046 63.100 0.018 0.000 0.758 73 P CB 0.505 32.212 31.700 0.011 0.000 0.773 74 P HA 0.113 nan 4.420 nan 0.000 0.253 74 P C -0.456 176.596 177.300 -0.413 0.000 1.260 74 P CA 0.454 63.358 63.100 -0.327 0.000 0.800 74 P CB 0.084 31.518 31.700 -0.444 0.000 1.162 75 F N -0.858 119.061 119.950 -0.053 0.000 2.457 75 F HA 0.505 5.031 4.527 -0.001 0.000 0.330 75 F C 0.575 176.269 175.800 -0.176 0.000 1.069 75 F CA -1.261 56.680 58.000 -0.098 0.000 1.009 75 F CB 0.744 39.691 39.000 -0.088 0.000 1.276 75 F HN -0.403 nan 8.300 nan 0.000 0.492 76 V N 2.181 122.057 119.914 -0.064 0.000 2.577 76 V HA 0.584 4.703 4.120 -0.000 0.000 0.303 76 V C -1.374 174.561 176.094 -0.265 0.000 1.042 76 V CA -0.724 61.364 62.300 -0.353 0.000 0.872 76 V CB 1.855 33.080 31.823 -0.996 0.000 0.998 76 V HN 0.515 nan 8.190 nan 0.000 0.423 77 V N 8.210 128.004 119.914 -0.199 0.000 2.406 77 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 77 V C 0.021 176.029 176.094 -0.143 0.000 1.043 77 V CA -0.271 61.943 62.300 -0.145 0.000 0.915 77 V CB 1.030 32.804 31.823 -0.081 0.000 0.988 77 V HN 0.712 nan 8.190 nan 0.000 0.466 78 L N 3.986 125.119 121.223 -0.149 0.000 2.342 78 L HA 0.832 5.171 4.340 -0.000 0.000 0.271 78 L C 0.483 177.163 176.870 -0.317 0.000 1.008 78 L CA -0.708 54.075 54.840 -0.095 0.000 0.818 78 L CB 1.817 43.834 42.059 -0.071 0.000 1.296 78 L HN 0.675 nan 8.230 nan 0.000 0.427 79 A N 2.549 124.938 122.820 -0.718 0.000 2.351 79 A HA 0.452 4.772 4.320 -0.000 0.000 0.257 79 A C -1.798 175.160 177.584 -1.044 0.000 1.087 79 A CA -1.184 50.054 52.037 -1.332 0.000 0.798 79 A CB 0.054 17.458 19.000 -2.660 0.000 1.033 79 A HN 0.638 nan 8.150 nan 0.000 0.488 80 P HA -0.158 nan 4.420 nan 0.000 0.218 80 P C 0.650 177.879 177.300 -0.119 0.000 1.146 80 P CA 1.955 64.887 63.100 -0.280 0.000 0.813 80 P CB -0.017 31.652 31.700 -0.052 0.000 0.778 81 W N -2.635 118.592 121.300 -0.122 0.000 3.316 81 W HA 0.276 4.936 4.660 -0.001 0.000 0.327 81 W C 0.261 176.820 176.519 0.067 0.000 1.232 81 W CA -0.480 56.840 57.345 -0.042 0.000 1.805 81 W CB -1.623 27.802 29.460 -0.059 0.000 1.090 81 W HN -0.029 nan 8.180 nan 0.000 0.654 82 H N 0.727 119.658 119.070 -0.233 0.000 2.505 82 H HA 0.361 4.917 4.556 -0.000 0.000 0.351 82 H C 0.100 175.446 175.328 0.031 0.000 1.151 82 H CA -0.131 55.862 56.048 -0.091 0.000 1.339 82 H CB 1.724 31.373 29.762 -0.188 0.000 1.483 82 H HN -0.189 nan 8.280 nan 0.000 0.558 83 T N 2.608 117.294 114.554 0.219 0.000 2.885 83 T HA 0.236 4.586 4.350 -0.000 0.000 0.285 83 T C -1.577 173.276 174.700 0.254 0.000 1.019 83 T CA -0.688 61.519 62.100 0.178 0.000 1.010 83 T CB 0.820 69.757 68.868 0.116 0.000 1.022 83 T HN 0.522 nan 8.240 nan 0.000 0.466 84 W N 4.491 125.792 121.300 0.003 0.000 3.097 84 W HA 0.328 4.988 4.660 -0.001 0.000 0.335 84 W C -0.546 175.970 176.519 -0.005 0.000 1.114 84 W CA -0.790 56.549 57.345 -0.010 0.000 1.231 84 W CB 2.003 31.459 29.460 -0.006 0.000 1.388 84 W HN 0.824 nan 8.180 nan 0.000 0.485 85 E N 2.707 122.514 120.200 -0.655 0.000 2.460 85 E HA 0.222 4.571 4.350 -0.000 0.000 0.200 85 E C 1.327 177.618 176.600 -0.515 0.000 1.011 85 E CA 0.032 56.149 56.400 -0.472 0.000 0.912 85 E CB -0.219 29.249 29.700 -0.387 0.000 0.953 85 E HN 0.320 nan 8.360 nan 0.000 0.494 86 G N 0.568 108.760 108.800 -1.015 0.000 2.631 86 G HA2 0.317 4.277 3.960 -0.000 0.000 0.271 86 G HA3 0.317 4.277 3.960 -0.000 0.000 0.271 86 G C 0.729 175.723 174.900 0.156 0.000 1.302 86 G CA -0.070 44.865 45.100 -0.275 0.000 1.002 86 G HN 0.259 nan 8.290 nan 0.000 0.519 87 A N -1.100 121.837 122.820 0.195 0.000 2.147 87 A HA 0.230 4.550 4.320 -0.000 0.000 0.211 87 A C 1.224 178.901 177.584 0.154 0.000 1.160 87 A CA 0.402 52.521 52.037 0.138 0.000 0.781 87 A CB -0.259 18.779 19.000 0.064 0.000 0.842 87 A HN 0.630 nan 8.150 nan 0.000 0.475 88 E N 0.361 120.702 120.200 0.234 0.000 2.418 88 E HA 0.156 4.506 4.350 -0.000 0.000 0.261 88 E C -0.694 175.925 176.600 0.031 0.000 1.070 88 E CA -0.343 56.104 56.400 0.078 0.000 0.931 88 E CB 0.391 30.112 29.700 0.034 0.000 0.954 88 E HN 0.325 nan 8.360 nan 0.000 0.439 89 I N 2.838 123.368 120.570 -0.066 0.000 2.517 89 I HA 0.049 4.218 4.170 -0.000 0.000 0.285 89 I C -2.048 174.124 176.117 0.091 0.000 1.106 89 I CA -1.615 59.690 61.300 0.009 0.000 1.402 89 I CB 0.055 38.024 38.000 -0.052 0.000 1.399 89 I HN 0.191 nan 8.210 nan 0.000 0.535 90 P HA 0.196 nan 4.420 nan 0.000 0.276 90 P C -0.926 176.392 177.300 0.029 0.000 1.230 90 P CA -0.215 62.880 63.100 -0.008 0.000 0.776 90 P CB 0.657 32.370 31.700 0.022 0.000 0.888 91 L N 4.673 125.873 121.223 -0.039 0.000 2.427 91 L HA 0.249 4.588 4.340 -0.000 0.000 0.264 91 L C -0.735 176.071 176.870 -0.108 0.000 0.989 91 L CA -0.339 54.457 54.840 -0.073 0.000 0.865 91 L CB 1.635 43.608 42.059 -0.143 0.000 1.209 91 L HN 0.077 nan 8.230 nan 0.000 0.430 92 V N 5.115 124.974 119.914 -0.093 0.000 2.389 92 V HA 0.434 4.554 4.120 -0.000 0.000 0.264 92 V C 0.135 176.146 176.094 -0.138 0.000 1.049 92 V CA -0.245 61.979 62.300 -0.126 0.000 0.932 92 V CB 1.006 32.770 31.823 -0.098 0.000 1.011 92 V HN 0.360 nan 8.190 nan 0.000 0.475 93 I N 3.574 124.034 120.570 -0.184 0.000 2.498 93 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 93 I C 0.243 176.237 176.117 -0.205 0.000 1.032 93 I CA -0.971 60.228 61.300 -0.170 0.000 1.073 93 I CB 1.911 39.816 38.000 -0.157 0.000 1.251 93 I HN 0.497 nan 8.210 nan 0.000 0.426 94 E N 6.660 126.774 120.200 -0.142 0.000 2.328 94 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 94 E C -2.006 174.543 176.600 -0.084 0.000 1.057 94 E CA -1.265 55.074 56.400 -0.102 0.000 0.916 94 E CB 0.529 30.207 29.700 -0.037 0.000 0.993 94 E HN 0.303 nan 8.360 nan 0.000 0.446 103 H N 0.035 119.121 119.070 0.026 0.000 2.563 103 H HA 0.222 4.778 4.556 -0.000 0.000 0.264 103 H C 0.734 176.057 175.328 -0.008 0.000 0.957 103 H CA -0.231 55.831 56.048 0.024 0.000 1.173 103 H CB 0.090 29.890 29.762 0.063 0.000 1.420 103 H HN 0.342 nan 8.280 nan 0.000 0.551 104 H N 1.346 120.450 119.070 0.055 0.000 2.652 104 H HA 0.003 4.559 4.556 -0.000 0.000 0.349 104 H C 0.684 175.965 175.328 -0.078 0.000 1.099 104 H CA 0.196 56.206 56.048 -0.063 0.000 1.417 104 H CB 1.095 30.759 29.762 -0.163 0.000 1.457 104 H HN 0.206 nan 8.280 nan 0.000 0.568 105 E N 1.353 121.543 120.200 -0.017 0.000 2.085 105 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 105 E C 2.096 178.784 176.600 0.145 0.000 0.994 105 E CA 2.270 58.727 56.400 0.096 0.000 0.801 105 E CB -0.068 29.724 29.700 0.153 0.000 0.743 105 E HN 0.815 nan 8.360 nan 0.000 0.453 106 T N -2.095 112.556 114.554 0.161 0.000 2.788 106 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 106 T C 2.032 176.714 174.700 -0.031 0.000 1.044 106 T CA 1.651 63.735 62.100 -0.026 0.000 1.139 106 T CB -0.751 67.941 68.868 -0.295 0.000 0.867 106 T HN 0.014 nan 8.240 nan 0.000 0.454 107 T N 1.361 115.896 114.554 -0.031 0.000 2.788 107 T HA 0.009 4.358 4.350 -0.000 0.000 0.268 107 T C 2.184 176.879 174.700 -0.008 0.000 1.044 107 T CA 0.995 63.072 62.100 -0.039 0.000 1.139 107 T CB -0.227 68.622 68.868 -0.032 0.000 0.867 107 T HN 0.398 nan 8.240 nan 0.000 0.454 108 R N 0.350 120.869 120.500 0.032 0.000 2.073 108 R HA 0.038 4.378 4.340 -0.000 0.000 0.234 108 R C 2.470 178.803 176.300 0.055 0.000 1.134 108 R CA 1.061 57.189 56.100 0.046 0.000 0.952 108 R CB -0.539 29.796 30.300 0.058 0.000 0.850 108 R HN 0.366 nan 8.270 nan 0.000 0.433 109 L N -0.027 121.231 121.223 0.059 0.000 2.042 109 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 109 L C 2.682 179.580 176.870 0.047 0.000 1.076 109 L CA 1.396 56.273 54.840 0.062 0.000 0.749 109 L CB -0.584 41.521 42.059 0.076 0.000 0.893 109 L HN 0.257 nan 8.230 nan 0.000 0.432 110 A N 0.038 122.870 122.820 0.020 0.000 1.902 110 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 110 A C 2.250 179.846 177.584 0.020 0.000 1.181 110 A CA 1.383 53.420 52.037 0.000 0.000 0.623 110 A CB -0.688 18.289 19.000 -0.038 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 L N -0.554 120.678 121.223 0.014 0.000 2.046 111 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 111 L C 2.634 179.639 176.870 0.225 0.000 1.077 111 L CA 1.976 56.849 54.840 0.054 0.000 0.747 111 L CB -0.402 41.644 42.059 -0.023 0.000 0.896 111 L HN 0.527 nan 8.230 nan 0.000 0.432 112 K N 0.529 121.026 120.400 0.161 0.000 2.025 112 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 112 K C 2.159 178.832 176.600 0.121 0.000 1.049 112 K CA 1.400 57.770 56.287 0.138 0.000 0.933 112 K CB -0.141 32.414 32.500 0.092 0.000 0.714 112 K HN 0.215 nan 8.250 nan 0.000 0.438 113 A N 1.683 124.575 122.820 0.119 0.000 1.902 113 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 113 A C 2.189 179.898 177.584 0.210 0.000 1.181 113 A CA 1.253 53.395 52.037 0.175 0.000 0.623 113 A CB -0.713 18.364 19.000 0.129 0.000 0.818 113 A HN 0.408 nan 8.150 nan 0.000 0.443 114 L N -0.708 120.603 121.223 0.147 0.000 2.013 114 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 114 L C 3.059 180.021 176.870 0.153 0.000 1.073 114 L CA 1.582 56.506 54.840 0.139 0.000 0.753 114 L CB -0.541 41.583 42.059 0.108 0.000 0.890 114 L HN 0.477 nan 8.230 nan 0.000 0.432 115 A N -0.320 122.604 122.820 0.173 0.000 1.978 115 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 115 A C 2.252 179.848 177.584 0.020 0.000 1.170 115 A CA 1.607 53.703 52.037 0.098 0.000 0.636 115 A CB -0.438 18.582 19.000 0.034 0.000 0.810 115 A HN 0.434 nan 8.150 nan 0.000 0.448 116 R N -1.651 118.845 120.500 -0.006 0.000 2.062 116 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 116 R C 1.926 178.097 176.300 -0.215 0.000 1.125 116 R CA 1.283 57.295 56.100 -0.146 0.000 0.966 116 R CB -0.369 29.776 30.300 -0.259 0.000 0.861 116 R HN 0.640 nan 8.270 nan 0.000 0.433 117 H N -0.318 118.761 119.070 0.016 0.000 2.544 117 H HA 0.076 4.631 4.556 -0.001 0.000 0.269 117 H C 0.301 175.643 175.328 0.023 0.000 0.970 117 H CA 0.126 56.183 56.048 0.016 0.000 1.219 117 H CB 0.217 29.984 29.762 0.008 0.000 1.421 117 H HN -0.007 nan 8.280 nan 0.000 0.555 118 L N 1.838 123.135 121.223 0.124 0.000 2.350 118 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 118 L C -0.076 176.828 176.870 0.057 0.000 1.099 118 L CA -0.227 54.666 54.840 0.088 0.000 0.808 118 L CB 0.816 42.927 42.059 0.086 0.000 1.149 118 L HN -0.041 nan 8.230 nan 0.000 0.442 119 R N 3.894 124.425 120.500 0.051 0.000 2.807 119 R HA 0.560 4.900 4.340 -0.000 0.000 0.276 119 R C -2.491 173.830 176.300 0.035 0.000 0.979 119 R CA -1.989 54.132 56.100 0.035 0.000 0.928 119 R CB 0.895 31.214 30.300 0.031 0.000 1.191 119 R HN 0.435 nan 8.270 nan 0.000 0.471 120 P HA -0.014 nan 4.420 nan 0.000 0.262 120 P C 0.475 177.791 177.300 0.026 0.000 1.182 120 P CA 1.227 64.342 63.100 0.026 0.000 0.761 120 P CB 0.585 32.295 31.700 0.018 0.000 0.795 121 G N 1.926 110.743 108.800 0.028 0.000 2.195 121 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.246 121 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.246 121 G C 0.051 174.972 174.900 0.036 0.000 0.984 121 G CA -0.338 44.778 45.100 0.027 0.000 0.633 121 G HN 0.487 nan 8.290 nan 0.000 0.525 122 D N 1.199 121.626 120.400 0.045 0.000 2.372 122 D HA 0.415 5.055 4.640 -0.000 0.000 0.243 122 D C 0.658 177.003 176.300 0.075 0.000 1.121 122 D CA 0.306 54.342 54.000 0.060 0.000 0.898 122 D CB 0.687 41.527 40.800 0.067 0.000 1.202 122 D HN 0.343 nan 8.370 nan 0.000 0.428 123 K N 0.933 121.397 120.400 0.105 0.000 2.211 123 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 123 K C -0.702 176.052 176.600 0.258 0.000 1.024 123 K CA -0.703 55.685 56.287 0.168 0.000 0.887 123 K CB 1.640 34.225 32.500 0.143 0.000 1.084 123 K HN 0.103 nan 8.250 nan 0.000 0.463 124 V N 3.909 123.943 119.914 0.200 0.000 2.628 124 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 124 V C -0.891 175.112 176.094 -0.151 0.000 1.045 124 V CA -1.085 61.247 62.300 0.053 0.000 0.905 124 V CB 1.731 33.547 31.823 -0.013 0.000 0.997 124 V HN 0.543 nan 8.190 nan 0.000 0.436 125 L N 3.575 124.525 121.223 -0.455 0.000 2.305 125 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 125 L C -0.713 175.938 176.870 -0.364 0.000 1.013 125 L CA -0.014 54.408 54.840 -0.696 0.000 0.819 125 L CB 1.454 42.772 42.059 -1.235 0.000 1.227 125 L HN 0.732 nan 8.230 nan 0.000 0.417 126 D N 4.781 125.026 120.400 -0.258 0.000 2.473 126 D HA 0.215 4.855 4.640 -0.000 0.000 0.226 126 D C -1.084 175.137 176.300 -0.132 0.000 1.089 126 D CA -0.308 53.596 54.000 -0.160 0.000 0.883 126 D CB 0.736 41.475 40.800 -0.102 0.000 1.029 126 D HN 0.486 nan 8.370 nan 0.000 0.517 127 L N 4.080 125.226 121.223 -0.129 0.000 2.283 127 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 127 L C 0.939 177.781 176.870 -0.047 0.000 1.073 127 L CA 0.664 55.457 54.840 -0.078 0.000 0.822 127 L CB 0.507 42.535 42.059 -0.051 0.000 1.186 127 L HN 0.648 nan 8.230 nan 0.000 0.436 128 G N 2.507 111.287 108.800 -0.033 0.000 2.414 128 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.256 128 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.256 128 G C 0.660 175.541 174.900 -0.032 0.000 1.128 128 G CA 0.324 45.407 45.100 -0.029 0.000 0.944 128 G HN 0.794 nan 8.290 nan 0.000 0.500 129 T N -0.563 113.985 114.554 -0.010 0.000 2.849 129 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 129 T C 2.702 177.386 174.700 -0.026 0.000 1.066 129 T CA 2.823 64.931 62.100 0.013 0.000 1.130 129 T CB -0.605 68.340 68.868 0.128 0.000 0.864 129 T HN 2.365 nan 8.240 nan 0.000 0.481 130 G N 0.660 109.429 108.800 -0.051 0.000 2.665 130 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.326 130 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.326 130 G C 1.394 176.222 174.900 -0.120 0.000 1.231 130 G CA 1.896 46.948 45.100 -0.080 0.000 0.992 130 G HN 1.143 nan 8.290 nan 0.000 0.549 131 S N 1.001 116.633 115.700 -0.112 0.000 2.474 131 S HA 0.310 4.780 4.470 -0.000 0.000 0.235 131 S C 2.462 176.967 174.600 -0.158 0.000 0.997 131 S CA 1.611 59.730 58.200 -0.135 0.000 0.949 131 S CB -0.199 62.937 63.200 -0.107 0.000 0.766 131 S HN 2.836 nan 8.310 nan 0.000 0.517 132 G N 0.054 108.797 108.800 -0.095 0.000 2.157 132 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 132 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 132 G C 0.732 175.661 174.900 0.049 0.000 0.979 132 G CA 0.445 45.571 45.100 0.042 0.000 0.650 132 G HN 0.943 nan 8.290 nan 0.000 0.529 133 V N 0.817 120.703 119.914 -0.047 0.000 2.324 133 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 133 V C 2.707 178.725 176.094 -0.126 0.000 1.060 133 V CA 2.896 65.138 62.300 -0.096 0.000 1.042 133 V CB -0.270 31.475 31.823 -0.131 0.000 0.650 133 V HN 0.548 nan 8.190 nan 0.000 0.450 134 L N -0.015 121.146 121.223 -0.103 0.000 2.056 134 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 134 L C 2.814 179.628 176.870 -0.094 0.000 1.078 134 L CA 1.537 56.303 54.840 -0.124 0.000 0.749 134 L CB -0.986 41.014 42.059 -0.099 0.000 0.901 134 L HN 0.420 nan 8.230 nan 0.000 0.433 135 A N 0.371 123.167 122.820 -0.040 0.000 1.933 135 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 135 A C 2.211 179.762 177.584 -0.055 0.000 1.175 135 A CA 1.383 53.382 52.037 -0.062 0.000 0.628 135 A CB -0.573 18.379 19.000 -0.081 0.000 0.814 135 A HN 0.333 nan 8.150 nan 0.000 0.444 136 I N -0.280 120.283 120.570 -0.011 0.000 2.252 136 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 136 I C 2.941 179.024 176.117 -0.057 0.000 1.102 136 I CA 1.057 62.348 61.300 -0.014 0.000 1.385 136 I CB -0.264 37.739 38.000 0.005 0.000 1.064 136 I HN 0.331 nan 8.210 nan 0.000 0.414 137 A N 0.656 123.385 122.820 -0.153 0.000 1.933 137 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 137 A C 2.538 180.118 177.584 -0.008 0.000 1.175 137 A CA 1.804 53.702 52.037 -0.231 0.000 0.628 137 A CB -0.876 17.714 19.000 -0.683 0.000 0.814 137 A HN 0.427 nan 8.150 nan 0.000 0.444 138 A N -0.164 122.638 122.820 -0.031 0.000 1.883 138 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 138 A C 1.954 179.557 177.584 0.032 0.000 1.186 138 A CA 1.746 53.792 52.037 0.016 0.000 0.624 138 A CB -0.489 18.498 19.000 -0.022 0.000 0.822 138 A HN 0.507 nan 8.150 nan 0.000 0.444 139 E N 0.061 120.265 120.200 0.007 0.000 2.110 139 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 139 E C 1.886 178.514 176.600 0.046 0.000 0.988 139 E CA 0.980 57.388 56.400 0.014 0.000 0.804 139 E CB -0.289 29.407 29.700 -0.007 0.000 0.745 139 E HN 0.481 nan 8.360 nan 0.000 0.458 140 K N 0.573 121.018 120.400 0.074 0.000 2.147 140 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 140 K C 2.165 178.837 176.600 0.121 0.000 1.049 140 K CA 0.531 56.887 56.287 0.115 0.000 0.936 140 K CB -0.173 32.443 32.500 0.193 0.000 0.722 140 K HN 0.203 nan 8.250 nan 0.000 0.446 141 L N -0.327 120.979 121.223 0.139 0.000 2.599 141 L HA 0.022 4.362 4.340 -0.000 0.000 0.230 141 L C 1.111 178.017 176.870 0.060 0.000 1.141 141 L CA 0.539 55.442 54.840 0.105 0.000 0.877 141 L CB -0.082 42.062 42.059 0.142 0.000 1.009 141 L HN 0.388 nan 8.230 nan 0.000 0.447 142 G N -0.562 108.269 108.800 0.053 0.000 2.148 142 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.203 142 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.203 142 G C 0.456 175.376 174.900 0.033 0.000 0.993 142 G CA -0.281 44.841 45.100 0.036 0.000 0.661 142 G HN 0.488 nan 8.290 nan 0.000 0.518 143 G N -0.623 108.199 108.800 0.037 0.000 2.557 143 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 143 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 143 G C -0.336 174.577 174.900 0.021 0.000 1.237 143 G CA -0.369 44.752 45.100 0.034 0.000 0.978 143 G HN 0.393 nan 8.290 nan 0.000 0.498 144 K N -0.291 120.124 120.400 0.026 0.000 2.483 144 K HA 0.605 4.925 4.320 -0.000 0.000 0.256 144 K C -0.364 176.246 176.600 0.017 0.000 0.961 144 K CA -0.245 56.051 56.287 0.015 0.000 0.873 144 K CB 1.367 33.884 32.500 0.029 0.000 1.107 144 K HN 0.654 nan 8.250 nan 0.000 0.432 145 A N 3.190 125.984 122.820 -0.043 0.000 2.337 145 A HA 0.752 5.072 4.320 -0.000 0.000 0.331 145 A C -1.667 175.814 177.584 -0.172 0.000 1.137 145 A CA -0.737 51.249 52.037 -0.085 0.000 0.807 145 A CB 0.988 19.912 19.000 -0.126 0.000 1.250 145 A HN 0.606 nan 8.150 nan 0.000 0.468 146 L N 1.609 122.732 121.223 -0.167 0.000 2.349 146 L HA 0.764 5.104 4.340 -0.000 0.000 0.278 146 L C 0.090 176.795 176.870 -0.274 0.000 0.996 146 L CA -0.063 54.626 54.840 -0.252 0.000 0.825 146 L CB 1.541 43.517 42.059 -0.137 0.000 1.243 146 L HN 0.757 nan 8.230 nan 0.000 0.412 147 G N 4.849 113.461 108.800 -0.314 0.000 2.368 147 G HA2 0.596 4.555 3.960 -0.000 0.000 0.320 147 G HA3 0.596 4.555 3.960 -0.000 0.000 0.320 147 G C -0.995 173.926 174.900 0.035 0.000 1.158 147 G CA -0.230 44.824 45.100 -0.077 0.000 0.912 147 G HN 0.945 nan 8.290 nan 0.000 0.456 148 V N -0.217 119.693 119.914 -0.007 0.000 2.864 148 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 148 V C -1.093 175.009 176.094 0.013 0.000 1.073 148 V CA -1.153 61.151 62.300 0.005 0.000 0.956 148 V CB 2.370 34.175 31.823 -0.029 0.000 1.023 148 V HN 0.613 nan 8.190 nan 0.000 0.435 149 D N 1.606 122.014 120.400 0.014 0.000 2.837 149 D HA 0.383 5.022 4.640 -0.000 0.000 0.220 149 D C 0.683 176.985 176.300 0.002 0.000 1.236 149 D CA -0.344 53.657 54.000 0.001 0.000 0.838 149 D CB 2.519 43.312 40.800 -0.011 0.000 1.647 149 D HN 0.758 nan 8.370 nan 0.000 0.486 150 I N -0.964 119.606 120.570 0.000 0.000 3.111 150 I HA 0.149 4.319 4.170 -0.000 0.000 0.272 150 I C 0.428 176.545 176.117 -0.001 0.000 1.268 150 I CA 0.389 61.691 61.300 0.004 0.000 1.467 150 I CB 0.081 38.085 38.000 0.006 0.000 1.087 150 I HN 0.004 nan 8.210 nan 0.000 0.467 151 D N 2.300 122.695 120.400 -0.009 0.000 2.412 151 D HA 0.272 4.912 4.640 -0.000 0.000 0.224 151 D C -1.733 174.555 176.300 -0.021 0.000 1.093 151 D CA -2.648 51.343 54.000 -0.015 0.000 0.850 151 D CB 1.723 42.511 40.800 -0.021 0.000 1.046 151 D HN -0.070 nan 8.370 nan 0.000 0.507 152 P HA -0.144 nan 4.420 nan 0.000 0.216 152 P C 1.839 179.120 177.300 -0.031 0.000 1.150 152 P CA 1.033 64.123 63.100 -0.017 0.000 0.837 152 P CB 0.084 31.780 31.700 -0.007 0.000 0.786 153 M N -0.695 118.887 119.600 -0.031 0.000 2.192 153 M HA -0.127 4.353 4.480 -0.000 0.000 0.259 153 M C 1.986 178.253 176.300 -0.056 0.000 1.071 153 M CA 1.748 57.026 55.300 -0.037 0.000 1.082 153 M CB -1.543 31.038 32.600 -0.031 0.000 1.373 153 M HN -0.005 nan 8.290 nan 0.000 0.408 154 V N -2.442 117.431 119.914 -0.069 0.000 2.951 154 V HA -0.087 4.033 4.120 -0.000 0.000 0.255 154 V C 2.132 178.132 176.094 -0.158 0.000 1.088 154 V CA 0.746 62.985 62.300 -0.102 0.000 1.109 154 V CB -0.924 30.840 31.823 -0.099 0.000 0.724 154 V HN 0.369 nan 8.190 nan 0.000 0.471 155 L N 0.091 121.229 121.223 -0.141 0.000 2.042 155 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 155 L C 0.355 177.093 176.870 -0.220 0.000 1.076 155 L CA 2.028 56.749 54.840 -0.199 0.000 0.749 155 L CB -2.098 39.907 42.059 -0.090 0.000 0.893 155 L HN 0.357 nan 8.230 nan 0.000 0.432 156 P HA -0.214 nan 4.420 nan 0.000 0.215 156 P C 1.506 178.723 177.300 -0.139 0.000 1.157 156 P CA 1.166 64.202 63.100 -0.106 0.000 0.868 156 P CB 0.050 31.712 31.700 -0.063 0.000 0.788 157 Q N -0.037 119.675 119.800 -0.147 0.000 2.124 157 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 157 Q C 1.982 177.845 176.000 -0.229 0.000 0.977 157 Q CA 1.972 57.688 55.803 -0.145 0.000 0.850 157 Q CB -1.300 27.368 28.738 -0.117 0.000 0.901 157 Q HN 0.104 nan 8.270 nan 0.000 0.429 158 A N 0.532 123.119 122.820 -0.388 0.000 1.877 158 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 158 A C 1.955 179.163 177.584 -0.627 0.000 1.186 158 A CA 1.581 53.207 52.037 -0.684 0.000 0.620 158 A CB -0.562 17.665 19.000 -1.289 0.000 0.822 158 A HN 0.441 nan 8.150 nan 0.000 0.443 159 E N 0.013 119.927 120.200 -0.477 0.000 2.077 159 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 159 E C 2.376 178.948 176.600 -0.047 0.000 0.989 159 E CA 1.207 57.538 56.400 -0.115 0.000 0.800 159 E CB -0.531 29.153 29.700 -0.026 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.452 160 A N 2.247 125.017 122.820 -0.083 0.000 1.883 160 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 160 A C 1.976 179.537 177.584 -0.038 0.000 1.186 160 A CA 1.616 53.626 52.037 -0.044 0.000 0.624 160 A CB -0.533 18.439 19.000 -0.048 0.000 0.822 160 A HN 0.151 nan 8.150 nan 0.000 0.444 161 N N 0.449 119.107 118.700 -0.071 0.000 2.069 161 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 161 N C 1.948 177.455 175.510 -0.006 0.000 1.031 161 N CA 1.654 54.672 53.050 -0.054 0.000 0.852 161 N CB -0.660 37.775 38.487 -0.086 0.000 1.018 161 N HN 0.478 nan 8.380 nan 0.000 0.423 162 A N 1.879 124.726 122.820 0.045 0.000 1.883 162 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 162 A C 2.129 179.752 177.584 0.064 0.000 1.186 162 A CA 1.601 53.704 52.037 0.111 0.000 0.624 162 A CB -0.468 18.700 19.000 0.279 0.000 0.822 162 A HN 0.300 nan 8.150 nan 0.000 0.444 163 K N -0.623 119.809 120.400 0.053 0.000 2.103 163 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 163 K C 2.194 178.809 176.600 0.024 0.000 1.048 163 K CA 1.516 57.825 56.287 0.037 0.000 0.930 163 K CB -0.237 32.281 32.500 0.030 0.000 0.716 163 K HN 0.430 nan 8.250 nan 0.000 0.444 164 R N 0.715 121.222 120.500 0.012 0.000 2.120 164 R HA -0.028 4.311 4.340 -0.000 0.000 0.234 164 R C 1.537 177.841 176.300 0.006 0.000 1.123 164 R CA 0.896 56.999 56.100 0.004 0.000 0.975 164 R CB -0.159 30.131 30.300 -0.015 0.000 0.866 164 R HN 0.269 nan 8.270 nan 0.000 0.446 165 N N -0.121 118.585 118.700 0.010 0.000 2.336 165 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 165 N C 0.590 176.115 175.510 0.025 0.000 1.113 165 N CA 0.818 53.877 53.050 0.014 0.000 0.858 165 N CB 1.161 39.653 38.487 0.009 0.000 0.970 165 N HN 0.349 nan 8.380 nan 0.000 0.471 166 G N 1.176 109.993 108.800 0.027 0.000 2.176 166 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 166 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 166 G C 0.113 175.030 174.900 0.029 0.000 1.024 166 G CA 0.801 45.918 45.100 0.028 0.000 0.755 166 G HN 0.313 nan 8.290 nan 0.000 0.507 167 V N -4.557 115.376 119.914 0.032 0.000 3.141 167 V HA 0.932 5.051 4.120 -0.000 0.000 0.312 167 V C 0.028 176.140 176.094 0.030 0.000 1.157 167 V CA -1.594 60.721 62.300 0.026 0.000 1.041 167 V CB 2.268 34.105 31.823 0.022 0.000 1.071 167 V HN 0.337 nan 8.190 nan 0.000 0.441 168 R N 1.758 122.262 120.500 0.007 0.000 2.721 168 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 168 R C -2.900 173.352 176.300 -0.080 0.000 1.721 168 R CA -1.283 54.816 56.100 -0.001 0.000 1.325 168 R CB 1.739 32.047 30.300 0.013 0.000 1.271 168 R HN 0.721 nan 8.270 nan 0.000 0.556 169 P HA 0.232 nan 4.420 nan 0.000 0.276 169 P C -0.773 176.226 177.300 -0.501 0.000 1.261 169 P CA -0.557 62.320 63.100 -0.372 0.000 0.800 169 P CB 0.765 32.112 31.700 -0.588 0.000 1.066 170 R N 0.562 120.775 120.500 -0.477 0.000 2.349 170 R HA 0.486 4.826 4.340 -0.000 0.000 0.299 170 R C -0.605 175.341 176.300 -0.589 0.000 1.027 170 R CA -0.240 55.628 56.100 -0.388 0.000 0.958 170 R CB 0.398 30.539 30.300 -0.265 0.000 1.047 170 R HN 0.444 nan 8.270 nan 0.000 0.468 171 F N 2.966 122.859 119.950 -0.096 0.000 2.495 171 F HA 0.533 5.059 4.527 -0.000 0.000 0.327 171 F C -0.002 175.736 175.800 -0.103 0.000 1.103 171 F CA -0.917 57.025 58.000 -0.097 0.000 0.949 171 F CB 1.739 40.699 39.000 -0.066 0.000 1.142 171 F HN 0.229 nan 8.300 nan 0.000 0.457 172 L N 2.360 123.636 121.223 0.088 0.000 2.472 172 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 172 L C -1.079 175.809 176.870 0.030 0.000 0.963 172 L CA -0.563 54.287 54.840 0.017 0.000 0.829 172 L CB 2.197 44.198 42.059 -0.097 0.000 1.348 172 L HN 0.659 nan 8.230 nan 0.000 0.408 173 E N 3.104 123.323 120.200 0.032 0.000 2.338 173 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 173 E C -0.084 176.534 176.600 0.030 0.000 1.029 173 E CA 0.640 57.056 56.400 0.026 0.000 0.872 173 E CB 0.997 30.712 29.700 0.024 0.000 1.015 173 E HN 0.947 nan 8.360 nan 0.000 0.417 174 G N 2.150 110.965 108.800 0.024 0.000 2.293 174 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.282 174 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.282 174 G C -0.797 174.118 174.900 0.024 0.000 1.299 174 G CA -0.163 44.955 45.100 0.029 0.000 1.018 174 G HN 0.630 nan 8.290 nan 0.000 0.478 175 S N -2.054 113.666 115.700 0.033 0.000 2.894 175 S HA 0.643 5.113 4.470 -0.000 0.000 0.298 175 S C 1.463 176.091 174.600 0.047 0.000 1.054 175 S CA 0.487 58.705 58.200 0.029 0.000 0.903 175 S CB 1.057 64.271 63.200 0.022 0.000 1.356 175 S HN 1.595 nan 8.310 nan 0.000 0.626 176 L N 2.242 123.497 121.223 0.052 0.000 2.043 176 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 176 L C 2.217 179.152 176.870 0.108 0.000 1.075 176 L CA 2.139 57.028 54.840 0.082 0.000 0.752 176 L CB -1.071 41.045 42.059 0.095 0.000 0.891 176 L HN 0.613 nan 8.230 nan 0.000 0.432 177 E N -0.097 120.154 120.200 0.085 0.000 2.110 177 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 177 E C 2.215 178.888 176.600 0.121 0.000 0.988 177 E CA 1.330 57.785 56.400 0.091 0.000 0.804 177 E CB -0.679 29.058 29.700 0.061 0.000 0.745 177 E HN 0.608 nan 8.360 nan 0.000 0.458 178 A N 0.953 123.843 122.820 0.117 0.000 2.067 178 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 178 A C 2.260 179.994 177.584 0.249 0.000 1.158 178 A CA 1.633 53.763 52.037 0.154 0.000 0.661 178 A CB -0.265 18.801 19.000 0.110 0.000 0.801 178 A HN 0.241 nan 8.150 nan 0.000 0.452 179 A N -0.766 122.197 122.820 0.237 0.000 2.030 179 A HA 0.245 4.564 4.320 -0.000 0.000 0.215 179 A C 1.764 179.667 177.584 0.533 0.000 1.164 179 A CA 0.705 52.962 52.037 0.366 0.000 0.697 179 A CB -0.293 18.832 19.000 0.209 0.000 0.827 179 A HN 0.321 nan 8.150 nan 0.000 0.457 180 L N 0.123 121.558 121.223 0.352 0.000 2.051 180 L HA -0.160 4.179 4.340 -0.000 0.000 0.214 180 L C -0.411 176.543 176.870 0.140 0.000 1.076 180 L CA 2.248 57.242 54.840 0.256 0.000 0.758 180 L CB -2.521 39.631 42.059 0.155 0.000 0.890 180 L HN 0.207 nan 8.230 nan 0.000 0.433 181 P HA -0.168 nan 4.420 nan 0.000 0.219 181 P C 1.420 178.538 177.300 -0.303 0.000 1.146 181 P CA 1.314 64.323 63.100 -0.152 0.000 0.808 181 P CB -0.078 31.458 31.700 -0.273 0.000 0.779 182 F N -1.627 118.302 119.950 -0.034 0.000 2.765 182 F HA 0.278 4.805 4.527 -0.000 0.000 0.302 182 F C 1.870 177.374 175.800 -0.493 0.000 1.111 182 F CA -0.125 57.801 58.000 -0.123 0.000 1.359 182 F CB -0.778 38.250 39.000 0.046 0.000 1.097 182 F HN -0.164 nan 8.300 nan 0.000 0.577 183 G N 0.106 108.651 108.800 -0.424 0.000 2.531 183 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 183 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 183 G C -2.364 172.300 174.900 -0.392 0.000 1.382 183 G CA -1.104 43.479 45.100 -0.862 0.000 1.045 183 G HN -0.098 nan 8.290 nan 0.000 0.533 184 P HA 0.412 nan 4.420 nan 0.000 0.274 184 P C -1.051 176.040 177.300 -0.348 0.000 1.246 184 P CA -0.232 62.744 63.100 -0.207 0.000 0.795 184 P CB 0.543 32.216 31.700 -0.045 0.000 1.006 185 F N -0.508 119.473 119.950 0.051 0.000 2.523 185 F HA 0.281 4.808 4.527 -0.000 0.000 0.329 185 F C 1.548 177.371 175.800 0.039 0.000 1.061 185 F CA -0.275 57.750 58.000 0.042 0.000 0.967 185 F CB 0.807 39.829 39.000 0.037 0.000 1.218 185 F HN 0.250 nan 8.300 nan 0.000 0.480 186 D N 0.567 121.105 120.400 0.231 0.000 2.213 186 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 186 D C -0.034 176.348 176.300 0.137 0.000 0.961 186 D CA 1.239 55.325 54.000 0.144 0.000 0.853 186 D CB 0.743 41.607 40.800 0.107 0.000 0.967 186 D HN 0.248 nan 8.370 nan 0.000 0.496 187 L N 0.465 121.771 121.223 0.138 0.000 2.472 187 L HA 0.431 4.770 4.340 -0.000 0.000 0.260 187 L C -1.980 174.876 176.870 -0.024 0.000 0.963 187 L CA -0.700 54.175 54.840 0.059 0.000 0.829 187 L CB 2.751 44.837 42.059 0.046 0.000 1.348 187 L HN -0.193 nan 8.230 nan 0.000 0.408 188 L N 5.284 126.450 121.223 -0.095 0.000 2.341 188 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 188 L C -1.645 175.089 176.870 -0.226 0.000 1.005 188 L CA -0.578 54.134 54.840 -0.214 0.000 0.818 188 L CB 1.981 43.886 42.059 -0.256 0.000 1.259 188 L HN 0.513 nan 8.230 nan 0.000 0.418 189 V N 5.013 124.799 119.914 -0.213 0.000 2.588 189 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 189 V C -0.720 175.276 176.094 -0.163 0.000 1.042 189 V CA 0.046 62.241 62.300 -0.176 0.000 0.877 189 V CB 1.719 33.471 31.823 -0.118 0.000 0.996 189 V HN 0.916 nan 8.190 nan 0.000 0.425 190 A N 5.099 127.838 122.820 -0.135 0.000 2.446 190 A HA 0.587 4.907 4.320 -0.000 0.000 0.282 190 A C -0.781 176.854 177.584 0.085 0.000 1.102 190 A CA -0.557 51.463 52.037 -0.027 0.000 0.737 190 A CB 0.960 19.968 19.000 0.013 0.000 1.212 190 A HN 0.747 nan 8.150 nan 0.000 0.434 191 N N 3.653 122.363 118.700 0.017 0.000 2.767 191 N HA 0.519 5.259 4.740 -0.000 0.000 0.238 191 N C -0.170 175.332 175.510 -0.013 0.000 1.083 191 N CA -0.018 53.036 53.050 0.007 0.000 0.964 191 N CB -0.071 38.369 38.487 -0.079 0.000 1.252 191 N HN 0.668 nan 8.380 nan 0.000 0.512 192 L N 1.794 123.015 121.223 -0.003 0.000 2.801 192 L HA 0.581 4.921 4.340 -0.000 0.000 0.220 192 L C -0.813 176.055 176.870 -0.002 0.000 1.608 192 L CA -0.752 53.999 54.840 -0.149 0.000 2.712 192 L CB 0.064 41.816 42.059 -0.511 0.000 2.517 192 L HN 0.330 nan 8.230 nan 0.000 0.812 193 Y N -3.084 117.045 120.300 -0.284 0.000 2.604 193 Y HA 0.658 5.207 4.550 -0.000 0.000 0.331 193 Y C 0.428 176.303 175.900 -0.042 0.000 1.158 193 Y CA -0.748 57.324 58.100 -0.047 0.000 1.056 193 Y CB 0.803 39.265 38.460 0.003 0.000 1.330 193 Y HN 0.318 nan 8.280 nan 0.000 0.457 194 A N 1.294 124.293 122.820 0.298 0.000 1.894 194 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 194 A C 1.640 179.303 177.584 0.132 0.000 1.237 194 A CA 2.823 55.009 52.037 0.248 0.000 0.660 194 A CB -0.912 18.215 19.000 0.211 0.000 0.835 194 A HN 0.953 nan 8.150 nan 0.000 0.461 195 E N -0.948 119.366 120.200 0.190 0.000 2.153 195 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 195 E C 1.864 178.415 176.600 -0.082 0.000 0.988 195 E CA 1.084 57.553 56.400 0.114 0.000 0.811 195 E CB -0.281 29.562 29.700 0.239 0.000 0.746 195 E HN 0.529 nan 8.360 nan 0.000 0.466 196 L N 0.317 121.251 121.223 -0.481 0.000 2.072 196 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 196 L C 1.886 178.528 176.870 -0.379 0.000 1.079 196 L CA 1.851 56.324 54.840 -0.612 0.000 0.752 196 L CB -0.520 40.801 42.059 -1.231 0.000 0.906 196 L HN 0.207 nan 8.230 nan 0.000 0.436 197 H N -0.169 118.763 119.070 -0.230 0.000 2.319 197 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 197 H C 2.162 177.387 175.328 -0.170 0.000 1.092 197 H CA 1.462 57.459 56.048 -0.085 0.000 1.302 197 H CB -0.626 29.159 29.762 0.039 0.000 1.373 197 H HN 0.482 nan 8.280 nan 0.000 0.497 198 A N 1.273 124.098 122.820 0.008 0.000 1.883 198 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 198 A C 2.736 180.261 177.584 -0.100 0.000 1.186 198 A CA 2.230 54.245 52.037 -0.036 0.000 0.624 198 A CB -0.969 18.029 19.000 -0.002 0.000 0.822 198 A HN 0.458 nan 8.150 nan 0.000 0.444 199 A N -1.263 121.485 122.820 -0.121 0.000 1.969 199 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 199 A C 1.825 179.283 177.584 -0.210 0.000 1.169 199 A CA 1.593 53.551 52.037 -0.132 0.000 0.635 199 A CB -0.365 18.570 19.000 -0.110 0.000 0.810 199 A HN 0.393 nan 8.150 nan 0.000 0.445 200 L N -0.769 120.239 121.223 -0.358 0.000 2.492 200 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 200 L C 2.688 179.109 176.870 -0.748 0.000 1.132 200 L CA 0.858 55.342 54.840 -0.594 0.000 0.850 200 L CB -1.115 40.408 42.059 -0.894 0.000 0.966 200 L HN 0.383 nan 8.230 nan 0.000 0.454 201 A N 0.971 123.496 122.820 -0.492 0.000 1.909 201 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 201 A C 0.044 177.628 177.584 -0.001 0.000 1.223 201 A CA 2.328 54.239 52.037 -0.211 0.000 0.658 201 A CB -1.938 17.016 19.000 -0.075 0.000 0.831 201 A HN 0.325 nan 8.150 nan 0.000 0.462 202 P HA -0.110 nan 4.420 nan 0.000 0.217 202 P C 1.428 178.752 177.300 0.041 0.000 1.150 202 P CA 1.394 64.507 63.100 0.022 0.000 0.832 202 P CB -0.087 31.604 31.700 -0.015 0.000 0.787 203 R N -2.083 118.403 120.500 -0.024 0.000 2.193 203 R HA -0.017 4.322 4.340 -0.000 0.000 0.213 203 R C 2.335 178.745 176.300 0.183 0.000 1.055 203 R CA 0.844 56.964 56.100 0.034 0.000 0.995 203 R CB -0.618 29.668 30.300 -0.024 0.000 0.893 203 R HN 0.341 nan 8.270 nan 0.000 0.459 204 Y N -0.045 120.334 120.300 0.131 0.000 2.181 204 Y HA -0.244 4.305 4.550 -0.001 0.000 0.288 204 Y C 2.634 178.718 175.900 0.306 0.000 1.146 204 Y CA 0.732 58.941 58.100 0.183 0.000 1.164 204 Y CB -0.039 38.491 38.460 0.117 0.000 0.982 204 Y HN 0.047 nan 8.280 nan 0.000 0.515 205 R N 1.041 121.837 120.500 0.493 0.000 2.091 205 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 205 R C 1.788 178.151 176.300 0.104 0.000 1.136 205 R CA 2.036 58.227 56.100 0.152 0.000 0.959 205 R CB -0.179 30.066 30.300 -0.092 0.000 0.856 205 R HN 0.416 nan 8.270 nan 0.000 0.437 206 E N -0.397 119.876 120.200 0.120 0.000 2.150 206 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 206 E C 1.751 178.433 176.600 0.137 0.000 0.985 206 E CA 0.986 57.442 56.400 0.093 0.000 0.814 206 E CB -0.019 29.727 29.700 0.077 0.000 0.752 206 E HN 0.470 nan 8.360 nan 0.000 0.466 207 A N 0.614 123.559 122.820 0.209 0.000 2.119 207 A HA 0.035 4.354 4.320 -0.000 0.000 0.217 207 A C 0.940 178.706 177.584 0.304 0.000 1.153 207 A CA 0.481 52.687 52.037 0.281 0.000 0.692 207 A CB -0.055 19.131 19.000 0.310 0.000 0.799 207 A HN 0.047 nan 8.150 nan 0.000 0.458 208 L N 0.212 121.569 121.223 0.223 0.000 2.331 208 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 208 L C 0.255 177.188 176.870 0.105 0.000 1.022 208 L CA -1.216 53.738 54.840 0.191 0.000 0.812 208 L CB 1.877 44.056 42.059 0.200 0.000 1.257 208 L HN 0.169 nan 8.230 nan 0.000 0.435 209 V N -0.003 119.964 119.914 0.087 0.000 3.185 209 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 209 V C -2.326 173.786 176.094 0.031 0.000 1.090 209 V CA -1.730 60.596 62.300 0.042 0.000 1.107 209 V CB -0.321 31.523 31.823 0.035 0.000 1.061 209 V HN 0.558 nan 8.190 nan 0.000 0.480 210 P HA 0.321 nan 4.420 nan 0.000 0.268 210 P C 0.887 178.197 177.300 0.016 0.000 1.204 210 P CA 1.708 64.806 63.100 -0.003 0.000 0.768 210 P CB 0.724 32.419 31.700 -0.009 0.000 0.842 211 G N 1.770 110.582 108.800 0.019 0.000 2.179 211 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 211 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 211 G C 0.639 175.583 174.900 0.072 0.000 0.977 211 G CA -0.177 44.949 45.100 0.043 0.000 0.641 211 G HN 0.882 nan 8.290 nan 0.000 0.533 212 G N -0.580 108.269 108.800 0.082 0.000 2.606 212 G HA2 0.549 4.509 3.960 -0.000 0.000 0.252 212 G HA3 0.549 4.509 3.960 -0.000 0.000 0.252 212 G C 0.088 175.082 174.900 0.156 0.000 1.206 212 G CA -0.487 44.683 45.100 0.116 0.000 0.861 212 G HN 0.381 nan 8.290 nan 0.000 0.561 213 R N -0.517 120.063 120.500 0.132 0.000 2.711 213 R HA 0.645 4.985 4.340 -0.000 0.000 0.284 213 R C -0.689 175.629 176.300 0.030 0.000 0.968 213 R CA -0.746 55.410 56.100 0.094 0.000 0.924 213 R CB 2.061 32.385 30.300 0.041 0.000 1.162 213 R HN 0.591 nan 8.270 nan 0.000 0.465 214 A N 3.854 126.651 122.820 -0.039 0.000 2.332 214 A HA 0.561 4.881 4.320 -0.000 0.000 0.300 214 A C -0.638 176.802 177.584 -0.239 0.000 1.153 214 A CA -0.728 51.182 52.037 -0.211 0.000 0.764 214 A CB 0.763 19.518 19.000 -0.408 0.000 1.174 214 A HN 0.563 nan 8.150 nan 0.000 0.467 215 L N 3.516 124.582 121.223 -0.261 0.000 2.294 215 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 215 L C -1.233 175.491 176.870 -0.243 0.000 1.015 215 L CA -0.791 53.907 54.840 -0.237 0.000 0.831 215 L CB 1.120 43.068 42.059 -0.185 0.000 1.217 215 L HN 0.420 nan 8.230 nan 0.000 0.420 216 L N 2.953 124.022 121.223 -0.256 0.000 2.313 216 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 216 L C 0.258 177.013 176.870 -0.192 0.000 1.013 216 L CA 0.229 54.837 54.840 -0.387 0.000 0.816 216 L CB 1.579 43.206 42.059 -0.720 0.000 1.236 216 L HN 0.569 nan 8.230 nan 0.000 0.419 217 T N 0.566 115.111 114.554 -0.015 0.000 2.669 217 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 217 T C 0.451 175.305 174.700 0.257 0.000 1.019 217 T CA 0.147 62.312 62.100 0.109 0.000 1.039 217 T CB 1.471 70.368 68.868 0.049 0.000 1.374 217 T HN 0.900 nan 8.240 nan 0.000 0.523 218 G N 0.801 109.722 108.800 0.203 0.000 2.132 218 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.234 218 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.234 218 G C -0.008 175.170 174.900 0.463 0.000 0.989 218 G CA 0.252 45.475 45.100 0.206 0.000 0.676 218 G HN 0.748 nan 8.290 nan 0.000 0.522 219 I N 0.914 121.752 120.570 0.447 0.000 2.331 219 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 219 I C 0.382 176.673 176.117 0.291 0.000 0.998 219 I CA -1.127 60.388 61.300 0.359 0.000 1.267 219 I CB 1.181 39.328 38.000 0.244 0.000 1.386 219 I HN -0.085 nan 8.210 nan 0.000 0.476 220 L N 7.412 128.712 121.223 0.128 0.000 2.371 220 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 220 L C 1.413 178.241 176.870 -0.069 0.000 1.124 220 L CA 0.211 54.963 54.840 -0.148 0.000 0.816 220 L CB 0.750 42.678 42.059 -0.218 0.000 1.129 220 L HN 0.527 nan 8.230 nan 0.000 0.448 221 K N 1.110 121.440 120.400 -0.116 0.000 2.059 221 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 221 K C 0.951 177.530 176.600 -0.034 0.000 1.050 221 K CA 1.985 58.239 56.287 -0.056 0.000 0.927 221 K CB -0.078 32.378 32.500 -0.072 0.000 0.714 221 K HN 0.787 nan 8.250 nan 0.000 0.447 222 D N -0.033 120.336 120.400 -0.052 0.000 2.378 222 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 222 D C 0.981 177.279 176.300 -0.003 0.000 1.012 222 D CA 0.694 54.678 54.000 -0.028 0.000 0.905 222 D CB -0.001 40.776 40.800 -0.039 0.000 0.895 222 D HN 0.161 nan 8.370 nan 0.000 0.532 223 R N -0.703 119.804 120.500 0.012 0.000 2.509 223 R HA 0.426 4.766 4.340 -0.000 0.000 0.297 223 R C 1.833 178.171 176.300 0.063 0.000 0.951 223 R CA 0.394 56.520 56.100 0.043 0.000 1.103 223 R CB 0.595 30.934 30.300 0.066 0.000 1.283 223 R HN 0.122 nan 8.270 nan 0.000 0.534 224 A N 2.540 125.391 122.820 0.053 0.000 1.883 224 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 224 A C -0.594 177.031 177.584 0.067 0.000 1.186 224 A CA 1.308 53.384 52.037 0.066 0.000 0.624 224 A CB -1.145 17.884 19.000 0.049 0.000 0.822 224 A HN 0.076 nan 8.150 nan 0.000 0.444 225 P HA -0.169 nan 4.420 nan 0.000 0.217 225 P C 1.183 178.514 177.300 0.050 0.000 1.151 225 P CA 0.977 64.106 63.100 0.048 0.000 0.849 225 P CB -0.128 31.593 31.700 0.034 0.000 0.787 226 L N -1.461 119.793 121.223 0.052 0.000 2.042 226 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 226 L C 2.415 179.313 176.870 0.047 0.000 1.076 226 L CA 1.821 56.690 54.840 0.048 0.000 0.749 226 L CB -1.669 40.424 42.059 0.058 0.000 0.893 226 L HN -0.108 nan 8.230 nan 0.000 0.432 227 V N -0.992 118.961 119.914 0.065 0.000 2.407 227 V HA -0.166 3.953 4.120 -0.000 0.000 0.245 227 V C 2.606 178.719 176.094 0.033 0.000 1.041 227 V CA 1.226 63.555 62.300 0.049 0.000 1.040 227 V CB -0.590 31.283 31.823 0.084 0.000 0.671 227 V HN 0.370 nan 8.190 nan 0.000 0.455 228 R N 0.124 120.683 120.500 0.098 0.000 2.091 228 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 228 R C 2.387 178.727 176.300 0.068 0.000 1.136 228 R CA 1.933 58.117 56.100 0.139 0.000 0.959 228 R CB -0.307 30.070 30.300 0.129 0.000 0.856 228 R HN 0.660 nan 8.270 nan 0.000 0.437 229 E N 0.537 120.763 120.200 0.044 0.000 2.047 229 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 229 E C 1.924 178.530 176.600 0.009 0.000 0.987 229 E CA 1.145 57.563 56.400 0.030 0.000 0.799 229 E CB -0.013 29.704 29.700 0.028 0.000 0.752 229 E HN 0.349 nan 8.360 nan 0.000 0.449 230 A N 0.791 123.604 122.820 -0.010 0.000 1.930 230 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 230 A C 2.150 179.708 177.584 -0.042 0.000 1.175 230 A CA 1.306 53.327 52.037 -0.026 0.000 0.627 230 A CB -0.303 18.674 19.000 -0.037 0.000 0.815 230 A HN 0.270 nan 8.150 nan 0.000 0.443 231 M N -0.364 119.154 119.600 -0.136 0.000 2.175 231 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 231 M C 2.498 178.805 176.300 0.011 0.000 1.063 231 M CA 1.462 56.625 55.300 -0.229 0.000 1.119 231 M CB -1.536 30.486 32.600 -0.962 0.000 1.377 231 M HN 0.474 nan 8.290 nan 0.000 0.415 232 A N 0.396 123.229 122.820 0.022 0.000 1.877 232 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 232 A C 2.422 180.046 177.584 0.066 0.000 1.186 232 A CA 1.957 54.044 52.037 0.083 0.000 0.620 232 A CB -1.511 17.537 19.000 0.080 0.000 0.822 232 A HN 0.502 nan 8.150 nan 0.000 0.443 233 G N -0.680 108.146 108.800 0.043 0.000 2.462 233 G HA2 0.026 3.985 3.960 -0.000 0.000 0.220 233 G HA3 0.026 3.985 3.960 -0.000 0.000 0.220 233 G C 1.405 176.327 174.900 0.038 0.000 1.121 233 G CA 1.229 46.348 45.100 0.032 0.000 0.758 233 G HN 0.902 nan 8.290 nan 0.000 0.559 234 A N -0.502 122.364 122.820 0.076 0.000 2.251 234 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 234 A C 1.861 179.448 177.584 0.005 0.000 1.187 234 A CA 1.168 53.256 52.037 0.085 0.000 0.823 234 A CB -0.344 18.787 19.000 0.218 0.000 0.846 234 A HN 1.582 nan 8.150 nan 0.000 0.486 235 G N -1.771 107.041 108.800 0.019 0.000 2.132 235 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.228 235 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.228 235 G C -0.128 174.710 174.900 -0.104 0.000 1.000 235 G CA 0.034 45.100 45.100 -0.057 0.000 0.693 235 G HN 0.296 nan 8.290 nan 0.000 0.515 236 F N 0.787 120.736 119.950 -0.003 0.000 2.399 236 F HA 0.731 5.257 4.527 -0.000 0.000 0.328 236 F C 1.036 176.905 175.800 0.114 0.000 1.084 236 F CA -0.838 57.185 58.000 0.038 0.000 1.053 236 F CB 1.074 40.045 39.000 -0.050 0.000 1.209 236 F HN 0.194 nan 8.300 nan 0.000 0.502 237 R N 2.563 123.286 120.500 0.372 0.000 2.514 237 R HA 0.544 4.884 4.340 -0.000 0.000 0.301 237 R C -3.383 173.111 176.300 0.324 0.000 0.962 237 R CA -2.133 54.132 56.100 0.275 0.000 0.882 237 R CB 1.240 31.634 30.300 0.158 0.000 1.143 237 R HN 0.229 nan 8.270 nan 0.000 0.452 238 P HA 0.158 nan 4.420 nan 0.000 0.271 238 P C 0.026 177.285 177.300 -0.069 0.000 1.216 238 P CA -0.242 62.830 63.100 -0.047 0.000 0.771 238 P CB 0.756 32.439 31.700 -0.028 0.000 0.864 239 L N 1.122 122.242 121.223 -0.172 0.000 2.766 239 L HA 0.361 4.701 4.340 -0.000 0.000 0.241 239 L C 0.890 177.743 176.870 -0.028 0.000 1.080 239 L CA 0.349 55.164 54.840 -0.042 0.000 0.909 239 L CB 0.471 42.554 42.059 0.040 0.000 1.277 239 L HN 0.421 nan 8.230 nan 0.000 0.510 240 E N 0.327 120.456 120.200 -0.118 0.000 2.388 240 E HA 0.307 4.657 4.350 -0.000 0.000 0.281 240 E C -1.574 174.953 176.600 -0.122 0.000 1.046 240 E CA -0.409 55.959 56.400 -0.054 0.000 0.825 240 E CB 2.144 31.898 29.700 0.090 0.000 1.243 240 E HN 0.009 nan 8.360 nan 0.000 0.438 241 E N 0.590 120.751 120.200 -0.065 0.000 2.314 241 E HA 0.744 5.094 4.350 -0.000 0.000 0.272 241 E C -1.591 175.002 176.600 -0.013 0.000 0.884 241 E CA -0.946 55.419 56.400 -0.058 0.000 0.753 241 E CB 2.220 31.889 29.700 -0.052 0.000 1.213 241 E HN 0.533 nan 8.360 nan 0.000 0.432 242 A N 1.183 124.006 122.820 0.005 0.000 2.604 242 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 242 A C -1.725 175.889 177.584 0.051 0.000 1.067 242 A CA -0.237 51.817 52.037 0.029 0.000 0.683 242 A CB 1.862 20.884 19.000 0.037 0.000 1.281 242 A HN 0.617 nan 8.150 nan 0.000 0.407 243 A N 0.305 123.162 122.820 0.063 0.000 2.594 243 A HA 0.889 5.209 4.320 -0.000 0.000 0.291 243 A C -1.004 176.641 177.584 0.102 0.000 1.105 243 A CA -0.234 51.858 52.037 0.092 0.000 0.694 243 A CB 1.596 20.635 19.000 0.066 0.000 1.291 243 A HN 1.029 nan 8.150 nan 0.000 0.410 244 E N 0.263 120.553 120.200 0.149 0.000 2.287 244 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 244 E C 0.437 177.148 176.600 0.185 0.000 0.896 244 E CA 0.266 56.753 56.400 0.145 0.000 0.788 244 E CB 1.448 31.238 29.700 0.151 0.000 1.244 244 E HN 2.254 nan 8.360 nan 0.000 0.408 245 G N 4.024 112.890 108.800 0.111 0.000 2.574 245 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.286 245 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.286 245 G C 0.424 175.316 174.900 -0.014 0.000 1.212 245 G CA 0.355 45.501 45.100 0.077 0.000 0.979 245 G HN 0.610 nan 8.290 nan 0.000 0.557 246 E N 0.520 120.611 120.200 -0.181 0.000 2.444 246 E HA 0.178 4.528 4.350 -0.000 0.000 0.191 246 E C -0.031 176.263 176.600 -0.509 0.000 1.041 246 E CA 0.109 56.287 56.400 -0.371 0.000 0.883 246 E CB 0.157 29.554 29.700 -0.505 0.000 1.024 246 E HN 0.403 nan 8.360 nan 0.000 0.470 247 W N 0.883 122.222 121.300 0.065 0.000 2.496 247 W HA 0.382 5.042 4.660 -0.001 0.000 0.327 247 W C 0.257 176.814 176.519 0.063 0.000 1.086 247 W CA -0.913 56.483 57.345 0.084 0.000 1.222 247 W CB 1.196 30.735 29.460 0.132 0.000 1.304 247 W HN -0.285 nan 8.180 nan 0.000 0.547 248 V N 2.926 123.014 119.914 0.290 0.000 3.040 248 V HA 0.795 4.914 4.120 -0.000 0.000 0.312 248 V C -1.746 174.435 176.094 0.145 0.000 1.115 248 V CA -1.446 60.955 62.300 0.168 0.000 0.998 248 V CB 1.839 33.717 31.823 0.093 0.000 1.042 248 V HN 0.594 nan 8.190 nan 0.000 0.433 249 L N 4.013 125.282 121.223 0.077 0.000 2.362 249 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 249 L C -1.471 175.376 176.870 -0.038 0.000 0.998 249 L CA -0.566 54.288 54.840 0.023 0.000 0.820 249 L CB 1.591 43.660 42.059 0.017 0.000 1.270 249 L HN 0.799 nan 8.230 nan 0.000 0.415 250 L N 5.409 126.581 121.223 -0.086 0.000 2.333 250 L HA 0.800 5.139 4.340 -0.000 0.000 0.280 250 L C -0.264 176.411 176.870 -0.324 0.000 1.004 250 L CA -0.592 54.126 54.840 -0.204 0.000 0.820 250 L CB 1.814 43.833 42.059 -0.067 0.000 1.247 250 L HN 0.732 nan 8.230 nan 0.000 0.416 251 A N 3.316 125.838 122.820 -0.496 0.000 2.330 251 A HA 0.835 5.155 4.320 -0.000 0.000 0.327 251 A C -1.508 175.699 177.584 -0.628 0.000 1.155 251 A CA -0.287 51.460 52.037 -0.483 0.000 0.803 251 A CB 0.707 19.395 19.000 -0.521 0.000 1.208 251 A HN 0.585 nan 8.150 nan 0.000 0.477 252 Y N 0.209 120.371 120.300 -0.229 0.000 2.576 252 Y HA 0.652 5.202 4.550 -0.000 0.000 0.346 252 Y C 0.756 176.687 175.900 0.052 0.000 1.018 252 Y CA -0.501 57.551 58.100 -0.079 0.000 1.050 252 Y CB 2.475 40.833 38.460 -0.170 0.000 1.280 252 Y HN 0.853 nan 8.280 nan 0.000 0.474 253 G N 0.922 109.940 108.800 0.364 0.000 2.448 253 G HA2 0.639 4.599 3.960 -0.000 0.000 0.324 253 G HA3 0.639 4.599 3.960 -0.000 0.000 0.324 253 G C -1.370 173.735 174.900 0.342 0.000 1.203 253 G CA -0.771 44.502 45.100 0.288 0.000 0.954 253 G HN 0.576 nan 8.290 nan 0.000 0.480 254 R N 0.000 120.614 120.500 0.189 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 254 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535