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 2bhs_1_C DATA FIRST_RESID 2 DATA SEQUENCE STLEQTIGNT PLVKLQRMGP DNGSEVWLKL EGNNPAGSVK DRAALSMIVE DATA SEQUENCE AEKRGEIKPG DVLIEATSGN TGIALAMIAA LKGYRMKLLM PDNMSQERRA DATA SEQUENCE AMRAYGAELI LVTKEQGMEG ARDLALEMAN RGEGKLLDQF NNPDNPYAHY DATA SEQUENCE TTTGPEIWQQ TGGRITHFVS SMGTTGTITG VSRFMREQSK PVTIVGLQPE DATA SEQUENCE EGSSIPGIRR WPTEYLPGIF NASLVDEVLD IHQRDAENTM RELAVREGIF DATA SEQUENCE CGVSSGGAVA GALRVAKANP DAVVVAIICD RGDRYLSTGV F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 T N 0.526 115.085 114.554 0.008 0.000 2.888 3 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 3 T C 0.796 175.503 174.700 0.011 0.000 1.017 3 T CA -0.552 61.554 62.100 0.010 0.000 1.022 3 T CB 1.771 70.645 68.868 0.009 0.000 1.013 3 T HN 0.224 nan 8.240 nan 0.000 0.465 4 L N 0.992 122.224 121.223 0.015 0.000 2.456 4 L HA -0.111 4.229 4.340 -0.000 0.000 0.225 4 L C 2.123 178.997 176.870 0.008 0.000 1.142 4 L CA 1.807 56.657 54.840 0.016 0.000 0.796 4 L CB -0.499 41.576 42.059 0.026 0.000 0.920 4 L HN 0.841 nan 8.230 nan 0.000 0.446 5 E N -1.680 118.523 120.200 0.004 0.000 2.340 5 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 5 E C 1.844 178.439 176.600 -0.008 0.000 0.996 5 E CA 0.381 56.779 56.400 -0.004 0.000 0.869 5 E CB 0.072 29.771 29.700 -0.002 0.000 0.835 5 E HN 0.604 nan 8.360 nan 0.000 0.493 6 Q N 0.038 119.836 119.800 -0.004 0.000 2.451 6 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 6 Q C 1.517 177.515 176.000 -0.004 0.000 0.947 6 Q CA 1.238 57.037 55.803 -0.006 0.000 0.937 6 Q CB 0.220 28.956 28.738 -0.003 0.000 1.025 6 Q HN 0.258 nan 8.270 nan 0.000 0.511 7 T N -2.328 112.227 114.554 0.001 0.000 3.129 7 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 7 T C 0.633 175.335 174.700 0.003 0.000 1.117 7 T CA -0.129 61.975 62.100 0.006 0.000 1.034 7 T CB -0.045 68.832 68.868 0.014 0.000 0.968 7 T HN 0.006 nan 8.240 nan 0.000 0.526 8 I N 2.016 122.582 120.570 -0.007 0.000 2.472 8 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 8 I C 1.415 177.520 176.117 -0.020 0.000 1.016 8 I CA 0.093 61.385 61.300 -0.013 0.000 1.348 8 I CB 0.658 38.642 38.000 -0.026 0.000 1.417 8 I HN 0.508 nan 8.210 nan 0.000 0.521 9 G N 4.600 113.392 108.800 -0.013 0.000 2.692 9 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 9 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 9 G C 0.097 174.992 174.900 -0.008 0.000 1.340 9 G CA 0.097 45.188 45.100 -0.015 0.000 0.896 9 G HN 0.954 nan 8.290 nan 0.000 0.570 10 N N -0.521 118.170 118.700 -0.015 0.000 2.714 10 N HA -0.184 4.556 4.740 -0.000 0.000 0.252 10 N C 0.534 176.050 175.510 0.010 0.000 1.014 10 N CA 1.386 54.431 53.050 -0.009 0.000 0.735 10 N CB -1.122 37.357 38.487 -0.013 0.000 0.924 10 N HN 1.345 nan 8.380 nan 0.000 0.540 11 T N -2.820 111.748 114.554 0.023 0.000 2.882 11 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 11 T C -2.268 172.462 174.700 0.049 0.000 1.014 11 T CA -1.643 60.481 62.100 0.040 0.000 1.049 11 T CB 1.504 70.403 68.868 0.053 0.000 1.001 11 T HN -0.185 nan 8.240 nan 0.000 0.525 12 P HA 0.308 nan 4.420 nan 0.000 0.269 12 P C -0.984 176.379 177.300 0.105 0.000 1.215 12 P CA -0.538 62.608 63.100 0.077 0.000 0.780 12 P CB 0.316 32.063 31.700 0.079 0.000 0.898 13 L N 3.813 125.118 121.223 0.136 0.000 2.356 13 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 13 L C -1.277 175.830 176.870 0.395 0.000 0.996 13 L CA -0.431 54.541 54.840 0.221 0.000 0.822 13 L CB 1.779 43.913 42.059 0.126 0.000 1.256 13 L HN 0.060 nan 8.230 nan 0.000 0.413 14 V N 4.800 124.968 119.914 0.423 0.000 2.733 14 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 14 V C -0.420 175.659 176.094 -0.024 0.000 1.084 14 V CA -0.932 61.513 62.300 0.242 0.000 0.905 14 V CB 2.034 33.921 31.823 0.106 0.000 1.010 14 V HN 0.687 nan 8.190 nan 0.000 0.424 15 K N 3.127 123.204 120.400 -0.537 0.000 2.205 15 K HA 0.470 4.790 4.320 -0.000 0.000 0.279 15 K C -0.662 175.652 176.600 -0.476 0.000 1.027 15 K CA -0.770 54.907 56.287 -1.017 0.000 0.932 15 K CB 1.022 32.527 32.500 -1.658 0.000 1.032 15 K HN 0.451 nan 8.250 nan 0.000 0.466 16 L N 4.530 125.522 121.223 -0.384 0.000 2.534 16 L HA -0.050 4.290 4.340 -0.000 0.000 0.271 16 L C 1.217 177.958 176.870 -0.215 0.000 1.178 16 L CA 0.824 55.530 54.840 -0.223 0.000 0.907 16 L CB 0.863 42.822 42.059 -0.166 0.000 1.164 16 L HN 0.699 nan 8.230 nan 0.000 0.482 17 Q N 3.189 122.899 119.800 -0.151 0.000 2.376 17 Q HA 0.137 4.477 4.340 -0.000 0.000 0.206 17 Q C 1.310 177.258 176.000 -0.086 0.000 0.921 17 Q CA 0.974 56.704 55.803 -0.122 0.000 0.911 17 Q CB 0.496 29.177 28.738 -0.096 0.000 1.032 17 Q HN 0.639 nan 8.270 nan 0.000 0.510 18 R N -1.588 118.868 120.500 -0.073 0.000 2.428 18 R HA 0.336 4.676 4.340 -0.000 0.000 0.193 18 R C 0.666 176.936 176.300 -0.050 0.000 0.852 18 R CA -0.054 56.015 56.100 -0.053 0.000 1.055 18 R CB 0.574 30.850 30.300 -0.040 0.000 1.343 18 R HN 0.132 nan 8.270 nan 0.000 0.655 19 M N 0.687 120.255 119.600 -0.053 0.000 2.228 19 M HA 0.298 4.778 4.480 -0.000 0.000 0.326 19 M C 0.603 176.872 176.300 -0.051 0.000 1.122 19 M CA 0.612 55.884 55.300 -0.046 0.000 1.161 19 M CB 1.015 33.589 32.600 -0.043 0.000 1.437 19 M HN 0.390 nan 8.290 nan 0.000 0.465 20 G N 1.558 110.332 108.800 -0.043 0.000 2.707 20 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 20 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 20 G C -2.551 172.326 174.900 -0.038 0.000 1.315 20 G CA -1.036 44.038 45.100 -0.043 0.000 0.832 20 G HN 0.543 nan 8.290 nan 0.000 0.573 21 P HA 0.148 nan 4.420 nan 0.000 0.219 21 P C 0.560 177.846 177.300 -0.024 0.000 1.150 21 P CA 1.601 64.685 63.100 -0.027 0.000 0.814 21 P CB 0.049 31.733 31.700 -0.026 0.000 0.787 22 D N 0.095 120.479 120.400 -0.026 0.000 2.990 22 D HA -0.121 4.519 4.640 -0.000 0.000 0.245 22 D C -0.580 175.712 176.300 -0.014 0.000 1.120 22 D CA 0.803 54.790 54.000 -0.022 0.000 0.838 22 D CB -1.957 38.829 40.800 -0.022 0.000 1.000 22 D HN 0.316 nan 8.370 nan 0.000 0.420 23 N N 1.216 119.909 118.700 -0.011 0.000 2.475 23 N HA 0.397 5.137 4.740 -0.000 0.000 0.272 23 N C 1.421 176.933 175.510 0.002 0.000 1.482 23 N CA 0.354 53.402 53.050 -0.005 0.000 0.863 23 N CB 0.373 38.856 38.487 -0.006 0.000 1.400 23 N HN 0.790 nan 8.380 nan 0.000 0.489 24 G N 0.512 109.314 108.800 0.004 0.000 2.320 24 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 24 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 24 G C 0.204 175.118 174.900 0.023 0.000 1.033 24 G CA 0.470 45.579 45.100 0.015 0.000 0.620 24 G HN 1.091 nan 8.290 nan 0.000 0.517 25 S N 0.525 116.234 115.700 0.015 0.000 2.579 25 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 25 S C -0.107 174.507 174.600 0.024 0.000 1.345 25 S CA 0.445 58.660 58.200 0.025 0.000 1.031 25 S CB 1.577 64.777 63.200 -0.000 0.000 0.892 25 S HN 0.560 nan 8.310 nan 0.000 0.529 26 E N 0.797 121.037 120.200 0.066 0.000 2.212 26 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 26 E C -1.446 175.196 176.600 0.070 0.000 0.902 26 E CA -1.035 55.395 56.400 0.049 0.000 0.779 26 E CB 2.126 31.947 29.700 0.201 0.000 1.172 26 E HN 0.455 nan 8.360 nan 0.000 0.409 27 V N 2.853 122.726 119.914 -0.068 0.000 2.378 27 V HA 0.323 4.442 4.120 -0.000 0.000 0.288 27 V C -1.166 174.859 176.094 -0.114 0.000 1.016 27 V CA -0.803 61.490 62.300 -0.011 0.000 0.840 27 V CB 0.351 32.149 31.823 -0.041 0.000 0.994 27 V HN 0.607 nan 8.190 nan 0.000 0.431 28 W N 4.920 126.231 121.300 0.018 0.000 2.570 28 W HA 0.767 5.427 4.660 -0.000 0.000 0.337 28 W C -0.473 176.059 176.519 0.022 0.000 1.067 28 W CA -0.642 56.717 57.345 0.023 0.000 1.229 28 W CB 1.346 30.827 29.460 0.035 0.000 1.355 28 W HN 0.288 nan 8.180 nan 0.000 0.555 29 L N 3.198 124.570 121.223 0.248 0.000 2.333 29 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 29 L C -0.133 176.836 176.870 0.165 0.000 1.004 29 L CA -1.347 53.580 54.840 0.145 0.000 0.820 29 L CB 1.427 43.530 42.059 0.073 0.000 1.247 29 L HN 0.146 nan 8.230 nan 0.000 0.416 30 K N 4.233 124.716 120.400 0.138 0.000 2.263 30 K HA 0.354 4.674 4.320 -0.000 0.000 0.282 30 K C -0.475 176.184 176.600 0.098 0.000 1.089 30 K CA -0.068 56.298 56.287 0.132 0.000 0.907 30 K CB 0.321 32.915 32.500 0.156 0.000 1.148 30 K HN 0.536 nan 8.250 nan 0.000 0.470 31 L N 5.342 126.620 121.223 0.091 0.000 2.399 31 L HA 0.161 4.501 4.340 -0.000 0.000 0.257 31 L C 0.811 177.722 176.870 0.068 0.000 1.236 31 L CA -0.340 54.544 54.840 0.072 0.000 1.144 31 L CB 0.257 42.359 42.059 0.071 0.000 1.379 31 L HN 0.587 nan 8.230 nan 0.000 0.414 32 E N 1.755 121.997 120.200 0.070 0.000 2.333 32 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 32 E C 2.011 178.647 176.600 0.061 0.000 1.007 32 E CA 0.824 57.267 56.400 0.072 0.000 0.845 32 E CB 0.186 29.936 29.700 0.084 0.000 0.766 32 E HN 0.746 nan 8.360 nan 0.000 0.507 33 G N 1.104 109.937 108.800 0.055 0.000 2.498 33 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 33 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 33 G C 1.485 176.418 174.900 0.055 0.000 1.119 33 G CA 0.389 45.521 45.100 0.053 0.000 0.766 33 G HN 0.232 nan 8.290 nan 0.000 0.552 34 N N 0.670 119.403 118.700 0.054 0.000 2.459 34 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 34 N C 0.750 176.287 175.510 0.045 0.000 1.046 34 N CA -0.061 53.020 53.050 0.050 0.000 0.904 34 N CB -0.076 38.440 38.487 0.048 0.000 0.964 34 N HN 0.184 nan 8.380 nan 0.000 0.444 35 N N 1.106 119.832 118.700 0.044 0.000 2.395 35 N HA -0.042 4.698 4.740 -0.000 0.000 0.246 35 N C -1.548 173.986 175.510 0.040 0.000 1.246 35 N CA -0.522 52.549 53.050 0.035 0.000 0.879 35 N CB 0.535 39.042 38.487 0.033 0.000 1.098 35 N HN 0.130 nan 8.380 nan 0.000 0.444 36 P HA -0.130 nan 4.420 nan 0.000 0.216 36 P C 0.356 177.701 177.300 0.075 0.000 1.150 36 P CA 1.531 64.660 63.100 0.049 0.000 0.837 36 P CB 0.185 31.906 31.700 0.036 0.000 0.786 37 A N -1.072 121.782 122.820 0.057 0.000 2.337 37 A HA 0.510 4.830 4.320 -0.000 0.000 0.227 37 A C 1.506 179.141 177.584 0.085 0.000 1.259 37 A CA 0.444 52.536 52.037 0.093 0.000 0.870 37 A CB -1.117 17.886 19.000 0.004 0.000 0.927 37 A HN 0.255 nan 8.150 nan 0.000 0.497 38 G N -0.465 108.377 108.800 0.070 0.000 2.143 38 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.248 38 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.248 38 G C 0.299 175.238 174.900 0.064 0.000 0.991 38 G CA 0.958 46.099 45.100 0.068 0.000 0.689 38 G HN 1.948 nan 8.290 nan 0.000 0.522 39 S N -2.752 112.981 115.700 0.056 0.000 2.671 39 S HA 0.660 5.130 4.470 -0.000 0.000 0.277 39 S C 0.804 175.441 174.600 0.061 0.000 1.165 39 S CA 0.388 58.624 58.200 0.061 0.000 0.822 39 S CB 1.610 64.847 63.200 0.061 0.000 1.150 39 S HN 1.325 nan 8.310 nan 0.000 0.479 40 V N 1.673 121.633 119.914 0.077 0.000 2.594 40 V HA -0.095 4.025 4.120 -0.000 0.000 0.253 40 V C 2.005 178.165 176.094 0.110 0.000 1.069 40 V CA 1.888 64.253 62.300 0.109 0.000 1.082 40 V CB -0.923 30.972 31.823 0.121 0.000 0.680 40 V HN 0.836 nan 8.190 nan 0.000 0.469 41 K N 0.134 120.577 120.400 0.072 0.000 2.281 41 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 41 K C 1.656 178.261 176.600 0.008 0.000 1.046 41 K CA 1.435 57.749 56.287 0.044 0.000 0.938 41 K CB -0.730 31.781 32.500 0.017 0.000 0.737 41 K HN 0.540 nan 8.250 nan 0.000 0.458 42 D N 0.535 120.937 120.400 0.002 0.000 2.182 42 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 42 D C 1.977 178.253 176.300 -0.041 0.000 0.986 42 D CA 0.907 54.891 54.000 -0.027 0.000 0.847 42 D CB -0.012 40.777 40.800 -0.019 0.000 0.942 42 D HN 0.211 nan 8.370 nan 0.000 0.467 43 R N 0.395 120.872 120.500 -0.040 0.000 2.062 43 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 43 R C 2.248 178.464 176.300 -0.139 0.000 1.136 43 R CA 1.348 57.380 56.100 -0.114 0.000 0.948 43 R CB -0.312 29.870 30.300 -0.197 0.000 0.845 43 R HN 0.121 nan 8.270 nan 0.000 0.430 44 A N 0.896 123.656 122.820 -0.100 0.000 2.014 44 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 44 A C 2.246 179.798 177.584 -0.053 0.000 1.163 44 A CA 1.360 53.357 52.037 -0.066 0.000 0.652 44 A CB -0.352 18.655 19.000 0.013 0.000 0.808 44 A HN 0.402 nan 8.150 nan 0.000 0.449 45 A N -0.258 122.528 122.820 -0.056 0.000 1.872 45 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 45 A C 2.084 179.626 177.584 -0.069 0.000 1.187 45 A CA 1.549 53.546 52.037 -0.067 0.000 0.614 45 A CB -0.627 18.329 19.000 -0.073 0.000 0.826 45 A HN 0.633 nan 8.150 nan 0.000 0.442 46 L N -0.206 120.979 121.223 -0.064 0.000 2.012 46 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 46 L C 2.599 179.442 176.870 -0.045 0.000 1.073 46 L CA 2.620 57.428 54.840 -0.053 0.000 0.748 46 L CB -0.722 41.306 42.059 -0.053 0.000 0.891 46 L HN 0.340 nan 8.230 nan 0.000 0.431 47 S N -1.075 114.595 115.700 -0.049 0.000 2.356 47 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 47 S C 2.021 176.622 174.600 0.003 0.000 1.032 47 S CA 1.701 59.891 58.200 -0.017 0.000 1.005 47 S CB -0.252 62.933 63.200 -0.026 0.000 0.867 47 S HN 0.510 nan 8.310 nan 0.000 0.449 48 M N 0.154 119.742 119.600 -0.021 0.000 2.279 48 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 48 M C 1.821 178.087 176.300 -0.056 0.000 1.062 48 M CA 1.295 56.578 55.300 -0.029 0.000 1.099 48 M CB -0.346 32.226 32.600 -0.046 0.000 1.394 48 M HN 0.377 nan 8.290 nan 0.000 0.426 49 I N -1.290 119.234 120.570 -0.078 0.000 2.494 49 I HA -0.148 4.022 4.170 -0.000 0.000 0.250 49 I C 2.196 178.279 176.117 -0.056 0.000 1.112 49 I CA 0.382 61.608 61.300 -0.123 0.000 1.438 49 I CB -0.032 37.858 38.000 -0.183 0.000 1.111 49 I HN -0.041 nan 8.210 nan 0.000 0.431 50 V N 0.827 120.731 119.914 -0.016 0.000 2.295 50 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 50 V C 2.486 178.597 176.094 0.028 0.000 1.049 50 V CA 1.707 64.018 62.300 0.018 0.000 1.024 50 V CB -0.571 31.265 31.823 0.020 0.000 0.648 50 V HN 0.381 nan 8.190 nan 0.000 0.447 51 E N 0.357 120.577 120.200 0.033 0.000 2.110 51 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 51 E C 2.336 178.943 176.600 0.012 0.000 0.988 51 E CA 1.502 57.925 56.400 0.038 0.000 0.804 51 E CB -0.639 29.093 29.700 0.053 0.000 0.745 51 E HN 0.576 nan 8.360 nan 0.000 0.458 52 A N 1.345 124.160 122.820 -0.007 0.000 1.933 52 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 52 A C 2.041 179.630 177.584 0.008 0.000 1.175 52 A CA 1.451 53.479 52.037 -0.015 0.000 0.628 52 A CB -0.427 18.545 19.000 -0.047 0.000 0.814 52 A HN 0.220 nan 8.150 nan 0.000 0.444 53 E N -0.237 119.978 120.200 0.024 0.000 2.110 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 53 E C 1.980 178.605 176.600 0.042 0.000 0.988 53 E CA 1.385 57.820 56.400 0.058 0.000 0.804 53 E CB -0.133 29.618 29.700 0.086 0.000 0.745 53 E HN 0.589 nan 8.360 nan 0.000 0.458 54 K N 0.405 120.824 120.400 0.032 0.000 2.155 54 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 54 K C 1.822 178.432 176.600 0.016 0.000 1.052 54 K CA 0.673 56.976 56.287 0.026 0.000 0.948 54 K CB 0.102 32.620 32.500 0.030 0.000 0.728 54 K HN -0.043 nan 8.250 nan 0.000 0.448 55 R N -0.115 120.392 120.500 0.011 0.000 2.319 55 R HA 0.037 4.377 4.340 -0.000 0.000 0.204 55 R C 0.774 177.080 176.300 0.009 0.000 0.954 55 R CA 0.543 56.645 56.100 0.003 0.000 1.066 55 R CB 0.208 30.504 30.300 -0.006 0.000 0.991 55 R HN 0.334 nan 8.270 nan 0.000 0.486 56 G N 1.768 110.579 108.800 0.018 0.000 2.187 56 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 56 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 56 G C 0.563 175.479 174.900 0.026 0.000 1.000 56 G CA 0.752 45.866 45.100 0.024 0.000 0.718 56 G HN 0.487 nan 8.290 nan 0.000 0.519 57 E N -0.594 119.619 120.200 0.022 0.000 2.285 57 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 57 E C 1.418 178.041 176.600 0.037 0.000 0.997 57 E CA 1.114 57.525 56.400 0.019 0.000 0.845 57 E CB 0.099 29.801 29.700 0.003 0.000 0.782 57 E HN 0.920 nan 8.360 nan 0.000 0.491 58 I N -1.808 118.801 120.570 0.065 0.000 2.918 58 I HA 0.468 4.638 4.170 -0.000 0.000 0.301 58 I C -1.457 174.777 176.117 0.194 0.000 1.312 58 I CA -1.431 59.950 61.300 0.135 0.000 1.007 58 I CB 2.277 40.345 38.000 0.113 0.000 1.281 58 I HN -0.240 nan 8.210 nan 0.000 0.440 59 K N 2.057 122.589 120.400 0.221 0.000 2.512 59 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 59 K C -3.149 173.381 176.600 -0.116 0.000 0.966 59 K CA -1.989 54.368 56.287 0.118 0.000 0.851 59 K CB 1.411 33.931 32.500 0.034 0.000 1.395 59 K HN 0.214 nan 8.250 nan 0.000 0.440 60 P HA -0.078 nan 4.420 nan 0.000 0.257 60 P C 0.462 177.541 177.300 -0.368 0.000 1.162 60 P CA 1.755 64.443 63.100 -0.687 0.000 0.762 60 P CB 0.291 31.765 31.700 -0.376 0.000 0.753 61 G N 2.372 110.959 108.800 -0.355 0.000 2.428 61 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.199 61 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.199 61 G C -0.004 174.889 174.900 -0.012 0.000 1.005 61 G CA -0.431 44.593 45.100 -0.125 0.000 0.671 61 G HN 0.469 nan 8.290 nan 0.000 0.485 62 D N 0.394 120.835 120.400 0.068 0.000 2.371 62 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 62 D C 0.860 177.285 176.300 0.209 0.000 1.218 62 D CA 0.565 54.661 54.000 0.160 0.000 0.945 62 D CB 1.749 42.682 40.800 0.221 0.000 1.137 62 D HN 0.930 nan 8.370 nan 0.000 0.464 63 V N -0.666 119.327 119.914 0.132 0.000 2.472 63 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 63 V C -0.653 175.480 176.094 0.065 0.000 1.037 63 V CA -0.648 61.715 62.300 0.104 0.000 0.908 63 V CB 0.810 32.671 31.823 0.063 0.000 0.985 63 V HN 0.336 nan 8.190 nan 0.000 0.454 64 L N 5.728 126.971 121.223 0.032 0.000 2.334 64 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 64 L C -0.512 176.351 176.870 -0.012 0.000 1.013 64 L CA -0.627 54.193 54.840 -0.034 0.000 0.816 64 L CB 1.855 43.843 42.059 -0.119 0.000 1.278 64 L HN 0.574 nan 8.230 nan 0.000 0.431 65 I N 1.402 121.962 120.570 -0.016 0.000 2.608 65 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 65 I C -0.561 175.552 176.117 -0.006 0.000 1.049 65 I CA -0.480 60.819 61.300 -0.002 0.000 1.063 65 I CB 2.309 40.314 38.000 0.009 0.000 1.248 65 I HN 0.513 nan 8.210 nan 0.000 0.424 66 E N 3.105 123.306 120.200 0.002 0.000 2.392 66 E HA 0.641 4.991 4.350 -0.000 0.000 0.279 66 E C -1.569 175.046 176.600 0.025 0.000 0.964 66 E CA -0.875 55.528 56.400 0.005 0.000 0.777 66 E CB 2.637 32.327 29.700 -0.017 0.000 1.249 66 E HN 0.620 nan 8.360 nan 0.000 0.449 67 A N 1.770 124.618 122.820 0.047 0.000 2.280 67 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 67 A C -0.199 177.430 177.584 0.075 0.000 1.366 67 A CA -0.107 51.970 52.037 0.066 0.000 0.938 67 A CB 0.715 19.769 19.000 0.091 0.000 1.157 67 A HN 0.391 nan 8.150 nan 0.000 0.536 68 T N 0.177 114.763 114.554 0.054 0.000 2.774 68 T HA 0.461 4.811 4.350 -0.000 0.000 0.325 68 T C 0.286 175.005 174.700 0.033 0.000 1.753 68 T CA 0.358 62.487 62.100 0.047 0.000 1.024 68 T CB 0.793 69.668 68.868 0.012 0.000 1.628 68 T HN 1.478 nan 8.240 nan 0.000 0.497 69 S N -0.153 115.564 115.700 0.028 0.000 2.700 69 S HA 0.411 4.881 4.470 -0.000 0.000 0.272 69 S C 1.008 175.612 174.600 0.006 0.000 1.052 69 S CA 0.583 58.793 58.200 0.017 0.000 1.317 69 S CB 0.252 63.462 63.200 0.016 0.000 1.212 69 S HN 1.033 nan 8.310 nan 0.000 0.675 70 G N 2.435 111.238 108.800 0.005 0.000 3.365 70 G HA2 0.293 4.253 3.960 -0.000 0.000 0.185 70 G HA3 0.293 4.253 3.960 -0.000 0.000 0.185 70 G C 0.666 175.565 174.900 -0.002 0.000 1.565 70 G CA -0.038 45.057 45.100 -0.008 0.000 0.984 70 G HN 0.255 nan 8.290 nan 0.000 0.604 71 N N 0.151 118.853 118.700 0.003 0.000 2.244 71 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 71 N C 2.302 177.811 175.510 -0.001 0.000 1.016 71 N CA 1.435 54.492 53.050 0.011 0.000 0.866 71 N CB -0.428 38.076 38.487 0.029 0.000 0.980 71 N HN 0.317 nan 8.380 nan 0.000 0.430 72 T N -0.105 114.443 114.554 -0.011 0.000 2.746 72 T HA -0.067 4.282 4.350 -0.000 0.000 0.267 72 T C 1.907 176.587 174.700 -0.033 0.000 1.039 72 T CA 1.406 63.486 62.100 -0.033 0.000 1.142 72 T CB -0.600 68.233 68.868 -0.059 0.000 0.866 72 T HN 0.364 nan 8.240 nan 0.000 0.444 73 G N 1.337 110.128 108.800 -0.015 0.000 2.421 73 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 73 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 73 G C 1.538 176.438 174.900 -0.000 0.000 1.171 73 G CA 0.502 45.600 45.100 -0.004 0.000 0.775 73 G HN 0.479 nan 8.290 nan 0.000 0.543 74 I N 1.426 122.005 120.570 0.015 0.000 2.163 74 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 74 I C 3.322 179.383 176.117 -0.092 0.000 1.085 74 I CA 1.155 62.477 61.300 0.036 0.000 1.347 74 I CB -0.278 37.767 38.000 0.076 0.000 1.044 74 I HN 0.258 nan 8.210 nan 0.000 0.408 75 A N 0.897 123.668 122.820 -0.082 0.000 1.877 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 75 A C 2.285 179.774 177.584 -0.158 0.000 1.186 75 A CA 1.448 53.411 52.037 -0.123 0.000 0.620 75 A CB -0.901 18.059 19.000 -0.067 0.000 0.822 75 A HN 0.388 nan 8.150 nan 0.000 0.443 76 L N -0.838 120.318 121.223 -0.112 0.000 2.141 76 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 76 L C 3.034 179.836 176.870 -0.114 0.000 1.094 76 L CA 0.899 55.677 54.840 -0.104 0.000 0.763 76 L CB -0.491 41.523 42.059 -0.075 0.000 0.908 76 L HN 0.442 nan 8.230 nan 0.000 0.437 77 A N -0.324 122.422 122.820 -0.122 0.000 1.930 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 77 A C 2.342 179.770 177.584 -0.260 0.000 1.175 77 A CA 1.563 53.546 52.037 -0.089 0.000 0.627 77 A CB -0.445 18.578 19.000 0.038 0.000 0.815 77 A HN 0.351 nan 8.150 nan 0.000 0.443 78 M N -0.467 118.739 119.600 -0.657 0.000 2.099 78 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 78 M C 1.941 178.055 176.300 -0.310 0.000 1.067 78 M CA 1.860 56.616 55.300 -0.908 0.000 1.124 78 M CB -0.661 31.284 32.600 -1.092 0.000 1.353 78 M HN 0.313 nan 8.290 nan 0.000 0.410 79 I N 1.195 121.643 120.570 -0.203 0.000 2.286 79 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 79 I C 2.675 178.797 176.117 0.008 0.000 1.115 79 I CA 1.417 62.670 61.300 -0.078 0.000 1.392 79 I CB -0.702 37.255 38.000 -0.073 0.000 1.065 79 I HN 0.357 nan 8.210 nan 0.000 0.418 80 A N 0.238 123.062 122.820 0.006 0.000 1.902 80 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 80 A C 2.509 180.165 177.584 0.118 0.000 1.181 80 A CA 1.862 53.972 52.037 0.122 0.000 0.623 80 A CB -1.028 18.023 19.000 0.087 0.000 0.818 80 A HN 0.409 nan 8.150 nan 0.000 0.443 81 A N -0.751 122.108 122.820 0.064 0.000 1.969 81 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 81 A C 2.124 179.750 177.584 0.069 0.000 1.169 81 A CA 1.623 53.713 52.037 0.088 0.000 0.635 81 A CB -0.496 18.598 19.000 0.156 0.000 0.810 81 A HN 0.678 nan 8.150 nan 0.000 0.445 82 L N -0.600 120.653 121.223 0.051 0.000 2.044 82 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 82 L C 1.867 178.765 176.870 0.047 0.000 1.075 82 L CA 2.030 56.896 54.840 0.044 0.000 0.747 82 L CB -0.247 41.826 42.059 0.023 0.000 0.903 82 L HN 0.247 nan 8.230 nan 0.000 0.435 83 K N -0.581 119.870 120.400 0.084 0.000 2.404 83 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 83 K C 0.656 177.223 176.600 -0.056 0.000 1.023 83 K CA 0.562 56.900 56.287 0.084 0.000 1.094 83 K CB 0.245 32.890 32.500 0.242 0.000 0.841 83 K HN 0.487 nan 8.250 nan 0.000 0.523 84 G N 1.410 110.186 108.800 -0.040 0.000 2.203 84 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 84 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 84 G C -0.565 174.176 174.900 -0.266 0.000 1.058 84 G CA -0.308 44.710 45.100 -0.137 0.000 0.781 84 G HN 0.199 nan 8.290 nan 0.000 0.496 85 Y N -0.823 119.479 120.300 0.004 0.000 2.568 85 Y HA 0.731 5.281 4.550 -0.000 0.000 0.327 85 Y C 1.240 177.145 175.900 0.008 0.000 1.163 85 Y CA -1.002 57.100 58.100 0.003 0.000 1.219 85 Y CB 1.176 39.635 38.460 -0.002 0.000 1.308 85 Y HN 0.065 nan 8.280 nan 0.000 0.503 86 R N 1.856 122.476 120.500 0.199 0.000 2.287 86 R HA 0.307 4.647 4.340 -0.000 0.000 0.316 86 R C -1.083 175.276 176.300 0.098 0.000 1.050 86 R CA -0.745 55.422 56.100 0.113 0.000 0.983 86 R CB 0.927 31.275 30.300 0.079 0.000 1.140 86 R HN 0.534 nan 8.270 nan 0.000 0.528 87 M N 2.653 122.301 119.600 0.080 0.000 2.217 87 M HA 0.134 4.614 4.480 -0.000 0.000 0.354 87 M C -0.550 175.774 176.300 0.041 0.000 1.225 87 M CA 0.615 55.944 55.300 0.048 0.000 1.137 87 M CB 0.504 33.125 32.600 0.036 0.000 1.576 87 M HN 0.173 nan 8.290 nan 0.000 0.461 88 K N 6.106 126.523 120.400 0.029 0.000 2.463 88 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 88 K C -1.620 174.993 176.600 0.022 0.000 0.942 88 K CA -0.496 55.808 56.287 0.028 0.000 0.814 88 K CB 1.438 33.954 32.500 0.027 0.000 1.122 88 K HN 0.666 nan 8.250 nan 0.000 0.425 89 L N 4.411 125.648 121.223 0.024 0.000 2.356 89 L HA 0.481 4.821 4.340 -0.000 0.000 0.277 89 L C -0.998 175.887 176.870 0.026 0.000 0.996 89 L CA -1.162 53.692 54.840 0.023 0.000 0.822 89 L CB 1.275 43.349 42.059 0.024 0.000 1.256 89 L HN 0.317 nan 8.230 nan 0.000 0.413 90 L N 5.343 126.583 121.223 0.029 0.000 2.317 90 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 90 L C -0.084 176.807 176.870 0.034 0.000 1.024 90 L CA -0.028 54.831 54.840 0.031 0.000 0.810 90 L CB 1.681 43.761 42.059 0.035 0.000 1.240 90 L HN 0.616 nan 8.230 nan 0.000 0.427 91 M N 1.819 121.436 119.600 0.030 0.000 2.643 91 M HA 0.638 5.118 4.480 -0.000 0.000 0.276 91 M C -3.025 173.289 176.300 0.023 0.000 1.200 91 M CA -1.721 53.597 55.300 0.029 0.000 0.863 91 M CB 2.156 34.771 32.600 0.025 0.000 1.711 91 M HN 0.074 nan 8.290 nan 0.000 0.492 92 P HA 0.189 nan 4.420 nan 0.000 0.274 92 P C -1.104 176.202 177.300 0.011 0.000 1.231 92 P CA 0.091 63.199 63.100 0.014 0.000 0.790 92 P CB 0.260 31.966 31.700 0.011 0.000 0.951 93 D N 1.303 121.709 120.400 0.009 0.000 2.619 93 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 93 D C -0.151 176.152 176.300 0.004 0.000 1.133 93 D CA -0.456 53.548 54.000 0.007 0.000 1.017 93 D CB -1.130 39.674 40.800 0.007 0.000 1.077 93 D HN 0.249 nan 8.370 nan 0.000 0.503 94 N N 1.414 120.115 118.700 0.002 0.000 2.475 94 N HA 0.052 4.792 4.740 -0.000 0.000 0.272 94 N C -0.626 174.882 175.510 -0.002 0.000 1.482 94 N CA -0.401 52.649 53.050 -0.000 0.000 0.863 94 N CB 0.132 38.618 38.487 -0.002 0.000 1.400 94 N HN 0.175 nan 8.380 nan 0.000 0.489 95 M N 1.028 120.628 119.600 -0.001 0.000 2.472 95 M HA 0.350 4.830 4.480 -0.000 0.000 0.331 95 M C 0.450 176.747 176.300 -0.005 0.000 1.170 95 M CA -0.497 54.800 55.300 -0.004 0.000 1.009 95 M CB 1.904 34.503 32.600 -0.002 0.000 1.672 95 M HN 0.215 nan 8.290 nan 0.000 0.453 96 S N 1.448 117.143 115.700 -0.009 0.000 2.568 96 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 96 S C 1.125 175.720 174.600 -0.008 0.000 1.338 96 S CA -0.352 57.843 58.200 -0.009 0.000 1.045 96 S CB 0.529 63.721 63.200 -0.013 0.000 0.873 96 S HN 0.774 nan 8.310 nan 0.000 0.516 97 Q N 0.835 120.631 119.800 -0.006 0.000 2.197 97 Q HA -0.242 4.098 4.340 -0.000 0.000 0.207 97 Q C 1.644 177.638 176.000 -0.009 0.000 0.984 97 Q CA 1.628 57.428 55.803 -0.006 0.000 0.869 97 Q CB -0.322 28.413 28.738 -0.004 0.000 0.906 97 Q HN 0.868 nan 8.270 nan 0.000 0.426 98 E N 1.311 121.504 120.200 -0.013 0.000 2.072 98 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 98 E C 2.095 178.680 176.600 -0.025 0.000 0.982 98 E CA 0.636 57.025 56.400 -0.018 0.000 0.803 98 E CB 0.041 29.729 29.700 -0.019 0.000 0.755 98 E HN 0.378 nan 8.360 nan 0.000 0.453 99 R N 0.201 120.684 120.500 -0.028 0.000 2.083 99 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 99 R C 2.498 178.791 176.300 -0.011 0.000 1.137 99 R CA 1.553 57.635 56.100 -0.030 0.000 0.951 99 R CB 0.055 30.336 30.300 -0.031 0.000 0.851 99 R HN 0.036 nan 8.270 nan 0.000 0.434 100 R N -0.823 119.674 120.500 -0.005 0.000 2.153 100 R HA 0.054 4.394 4.340 -0.000 0.000 0.218 100 R C 2.093 178.397 176.300 0.007 0.000 1.072 100 R CA 0.896 56.999 56.100 0.005 0.000 0.990 100 R CB -0.006 30.297 30.300 0.005 0.000 0.889 100 R HN 0.209 nan 8.270 nan 0.000 0.452 101 A N 1.418 124.236 122.820 -0.004 0.000 1.968 101 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 101 A C 2.366 179.938 177.584 -0.019 0.000 1.169 101 A CA 1.251 53.281 52.037 -0.012 0.000 0.638 101 A CB -0.353 18.636 19.000 -0.019 0.000 0.812 101 A HN 0.315 nan 8.150 nan 0.000 0.446 102 A N -0.222 122.593 122.820 -0.008 0.000 1.908 102 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 102 A C 2.249 179.881 177.584 0.079 0.000 1.181 102 A CA 2.013 54.057 52.037 0.010 0.000 0.627 102 A CB -0.520 18.496 19.000 0.028 0.000 0.818 102 A HN 0.545 nan 8.150 nan 0.000 0.445 103 M N -1.902 117.750 119.600 0.087 0.000 2.193 103 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 103 M C 2.369 178.739 176.300 0.116 0.000 1.071 103 M CA 1.077 56.458 55.300 0.134 0.000 1.140 103 M CB -0.200 32.447 32.600 0.079 0.000 1.369 103 M HN 0.290 nan 8.290 nan 0.000 0.423 104 R N 0.294 120.826 120.500 0.052 0.000 2.152 104 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 104 R C 2.213 178.518 176.300 0.009 0.000 1.117 104 R CA 1.305 57.424 56.100 0.032 0.000 0.981 104 R CB -0.346 29.961 30.300 0.011 0.000 0.870 104 R HN 0.361 nan 8.270 nan 0.000 0.451 105 A N -0.150 122.642 122.820 -0.048 0.000 2.015 105 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 105 A C 1.254 178.739 177.584 -0.164 0.000 1.163 105 A CA 1.022 52.971 52.037 -0.148 0.000 0.646 105 A CB -0.345 18.495 19.000 -0.266 0.000 0.806 105 A HN 0.313 nan 8.150 nan 0.000 0.448 106 Y N -0.802 119.504 120.300 0.011 0.000 2.529 106 Y HA 0.317 4.867 4.550 -0.000 0.000 0.290 106 Y C 1.854 177.765 175.900 0.018 0.000 1.177 106 Y CA 0.262 58.370 58.100 0.015 0.000 1.305 106 Y CB -0.069 38.401 38.460 0.016 0.000 1.047 106 Y HN 0.446 nan 8.280 nan 0.000 0.522 107 G N -0.464 108.411 108.800 0.126 0.000 2.141 107 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.231 107 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.231 107 G C 0.337 175.286 174.900 0.082 0.000 0.984 107 G CA -0.165 44.986 45.100 0.084 0.000 0.660 107 G HN 0.594 nan 8.290 nan 0.000 0.525 108 A N 0.007 122.886 122.820 0.098 0.000 2.425 108 A HA 0.597 4.917 4.320 -0.000 0.000 0.249 108 A C 0.509 178.126 177.584 0.054 0.000 1.084 108 A CA 0.563 52.645 52.037 0.075 0.000 0.781 108 A CB 0.428 19.474 19.000 0.077 0.000 1.019 108 A HN 0.642 nan 8.150 nan 0.000 0.490 109 E N 1.415 121.642 120.200 0.045 0.000 2.229 109 E HA 0.375 4.725 4.350 -0.000 0.000 0.283 109 E C -1.414 175.205 176.600 0.032 0.000 1.030 109 E CA -0.543 55.878 56.400 0.035 0.000 0.836 109 E CB 0.416 30.136 29.700 0.032 0.000 1.068 109 E HN 0.432 nan 8.360 nan 0.000 0.401 110 L N 6.124 127.364 121.223 0.028 0.000 2.265 110 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 110 L C -0.297 176.586 176.870 0.022 0.000 1.033 110 L CA -0.169 54.686 54.840 0.025 0.000 0.814 110 L CB 1.189 43.261 42.059 0.023 0.000 1.203 110 L HN 0.575 nan 8.230 nan 0.000 0.423 111 I N 4.938 125.522 120.570 0.022 0.000 2.306 111 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 111 I C -0.150 175.979 176.117 0.020 0.000 1.036 111 I CA -0.229 61.083 61.300 0.021 0.000 1.221 111 I CB 0.515 38.528 38.000 0.022 0.000 1.385 111 I HN 0.338 nan 8.210 nan 0.000 0.472 112 L N 6.604 127.837 121.223 0.017 0.000 2.395 112 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 112 L C -0.027 176.853 176.870 0.016 0.000 1.133 112 L CA -0.493 54.356 54.840 0.016 0.000 0.812 112 L CB 1.445 43.512 42.059 0.013 0.000 1.125 112 L HN 0.301 nan 8.230 nan 0.000 0.452 113 V N 0.226 120.149 119.914 0.016 0.000 3.074 113 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 113 V C 0.093 176.195 176.094 0.014 0.000 1.117 113 V CA -0.537 61.773 62.300 0.017 0.000 1.014 113 V CB 2.802 34.637 31.823 0.021 0.000 1.057 113 V HN 0.951 nan 8.190 nan 0.000 0.438 114 T N 0.161 114.722 114.554 0.013 0.000 2.898 114 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 114 T C 0.944 175.649 174.700 0.009 0.000 1.049 114 T CA -0.321 61.785 62.100 0.010 0.000 1.095 114 T CB 0.633 69.507 68.868 0.009 0.000 0.976 114 T HN 0.645 nan 8.240 nan 0.000 0.539 115 K N 1.158 121.562 120.400 0.006 0.000 2.113 115 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 115 K C 2.069 178.670 176.600 0.003 0.000 1.047 115 K CA 2.113 58.402 56.287 0.003 0.000 0.928 115 K CB -0.160 32.340 32.500 0.001 0.000 0.716 115 K HN 0.771 nan 8.250 nan 0.000 0.446 116 E N 0.618 120.821 120.200 0.004 0.000 2.358 116 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 116 E C 1.727 178.331 176.600 0.007 0.000 1.010 116 E CA 0.651 57.053 56.400 0.004 0.000 0.856 116 E CB 0.016 29.719 29.700 0.005 0.000 0.795 116 E HN 0.296 nan 8.360 nan 0.000 0.504 117 Q N 0.375 120.181 119.800 0.010 0.000 2.212 117 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 117 Q C 1.001 177.010 176.000 0.015 0.000 0.950 117 Q CA 0.494 56.306 55.803 0.014 0.000 0.863 117 Q CB 0.077 28.825 28.738 0.017 0.000 0.944 117 Q HN 0.312 nan 8.270 nan 0.000 0.465 118 G N 0.585 109.392 108.800 0.011 0.000 2.633 118 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 118 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 118 G C 0.452 175.363 174.900 0.019 0.000 1.310 118 G CA 0.288 45.393 45.100 0.009 0.000 0.914 118 G HN 0.269 nan 8.290 nan 0.000 0.569 119 M N -0.925 118.686 119.600 0.018 0.000 2.229 119 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 119 M C 2.405 178.736 176.300 0.052 0.000 1.063 119 M CA 2.158 57.481 55.300 0.038 0.000 1.114 119 M CB -0.299 32.323 32.600 0.037 0.000 1.387 119 M HN 0.675 nan 8.290 nan 0.000 0.420 120 E N 0.222 120.444 120.200 0.038 0.000 2.077 120 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 120 E C 2.026 178.657 176.600 0.052 0.000 0.989 120 E CA 1.598 58.029 56.400 0.051 0.000 0.800 120 E CB -0.376 29.349 29.700 0.042 0.000 0.746 120 E HN 0.552 nan 8.360 nan 0.000 0.452 121 G N 0.014 108.838 108.800 0.040 0.000 2.421 121 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 121 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 121 G C 1.624 176.548 174.900 0.040 0.000 1.143 121 G CA 0.692 45.814 45.100 0.036 0.000 0.784 121 G HN 0.379 nan 8.290 nan 0.000 0.541 122 A N 1.019 123.865 122.820 0.044 0.000 1.902 122 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 122 A C 2.450 180.070 177.584 0.059 0.000 1.181 122 A CA 1.494 53.560 52.037 0.048 0.000 0.623 122 A CB -0.348 18.683 19.000 0.052 0.000 0.818 122 A HN 0.323 nan 8.150 nan 0.000 0.443 123 R N -0.391 120.153 120.500 0.074 0.000 2.075 123 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 123 R C 1.515 177.857 176.300 0.069 0.000 1.126 123 R CA 1.423 57.576 56.100 0.089 0.000 0.963 123 R CB -0.443 29.926 30.300 0.115 0.000 0.858 123 R HN 0.532 nan 8.270 nan 0.000 0.435 124 D N 1.016 121.450 120.400 0.058 0.000 2.091 124 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 124 D C 1.950 178.272 176.300 0.038 0.000 0.980 124 D CA 0.754 54.781 54.000 0.046 0.000 0.831 124 D CB -0.298 40.527 40.800 0.041 0.000 0.987 124 D HN 0.023 nan 8.370 nan 0.000 0.460 125 L N 1.484 122.729 121.223 0.036 0.000 2.013 125 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 125 L C 2.167 179.056 176.870 0.031 0.000 1.073 125 L CA 2.014 56.872 54.840 0.030 0.000 0.753 125 L CB -1.024 41.052 42.059 0.029 0.000 0.890 125 L HN -0.022 nan 8.230 nan 0.000 0.432 126 A N -0.593 122.249 122.820 0.036 0.000 1.892 126 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 126 A C 2.110 179.714 177.584 0.032 0.000 1.188 126 A CA 1.840 53.898 52.037 0.035 0.000 0.631 126 A CB -1.002 18.024 19.000 0.043 0.000 0.822 126 A HN 0.455 nan 8.150 nan 0.000 0.447 127 L N -0.157 121.088 121.223 0.036 0.000 2.715 127 L HA 0.133 4.473 4.340 -0.000 0.000 0.238 127 L C 0.731 177.616 176.870 0.025 0.000 1.212 127 L CA 0.727 55.586 54.840 0.031 0.000 1.017 127 L CB -0.693 41.388 42.059 0.038 0.000 1.269 127 L HN 0.533 nan 8.230 nan 0.000 0.452 128 E N -1.104 119.110 120.200 0.023 0.000 2.372 128 E HA 0.012 4.362 4.350 -0.000 0.000 0.201 128 E C 1.936 178.546 176.600 0.017 0.000 0.938 128 E CA 0.263 56.675 56.400 0.019 0.000 0.944 128 E CB 0.390 30.102 29.700 0.019 0.000 0.937 128 E HN 0.500 nan 8.360 nan 0.000 0.495 129 M N 0.749 120.361 119.600 0.019 0.000 2.156 129 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 129 M C 2.446 178.756 176.300 0.016 0.000 1.067 129 M CA 1.414 56.725 55.300 0.018 0.000 1.131 129 M CB -0.055 32.557 32.600 0.019 0.000 1.368 129 M HN 0.100 nan 8.290 nan 0.000 0.416 130 A N 0.670 123.500 122.820 0.016 0.000 1.968 130 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 130 A C 1.728 179.319 177.584 0.012 0.000 1.169 130 A CA 1.707 53.752 52.037 0.013 0.000 0.638 130 A CB -1.009 17.997 19.000 0.012 0.000 0.812 130 A HN 0.574 nan 8.150 nan 0.000 0.446 131 N N -0.784 117.923 118.700 0.012 0.000 2.058 131 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 131 N C 1.915 177.432 175.510 0.010 0.000 1.037 131 N CA 1.310 54.366 53.050 0.010 0.000 0.848 131 N CB -0.177 38.316 38.487 0.010 0.000 1.021 131 N HN 0.362 nan 8.380 nan 0.000 0.422 132 R N 0.187 120.694 120.500 0.011 0.000 2.211 132 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 132 R C 1.059 177.366 176.300 0.012 0.000 1.144 132 R CA 1.323 57.429 56.100 0.011 0.000 0.992 132 R CB -0.367 29.941 30.300 0.013 0.000 0.869 132 R HN 0.430 nan 8.270 nan 0.000 0.462 133 G N -0.411 108.397 108.800 0.013 0.000 2.175 133 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 133 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 133 G C 0.232 175.142 174.900 0.017 0.000 0.982 133 G CA 0.334 45.443 45.100 0.014 0.000 0.641 133 G HN 0.618 nan 8.290 nan 0.000 0.527 134 E N 0.346 120.556 120.200 0.018 0.000 2.301 134 E HA 0.476 4.826 4.350 -0.000 0.000 0.195 134 E C 0.791 177.405 176.600 0.024 0.000 1.171 134 E CA 0.244 56.656 56.400 0.021 0.000 1.142 134 E CB -0.137 29.575 29.700 0.019 0.000 1.218 134 E HN 1.706 nan 8.360 nan 0.000 0.448 135 G N 0.888 109.702 108.800 0.024 0.000 2.312 135 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.347 135 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.347 135 G C -1.471 173.436 174.900 0.013 0.000 1.564 135 G CA -1.072 44.043 45.100 0.024 0.000 0.981 135 G HN 0.003 nan 8.290 nan 0.000 0.678 136 K N 0.941 121.343 120.400 0.004 0.000 2.310 136 K HA 0.363 4.683 4.320 -0.000 0.000 0.290 136 K C 0.286 176.873 176.600 -0.022 0.000 1.077 136 K CA -0.641 55.638 56.287 -0.014 0.000 0.922 136 K CB 0.922 33.401 32.500 -0.035 0.000 1.057 136 K HN 0.560 nan 8.250 nan 0.000 0.479 137 L N 5.067 126.284 121.223 -0.011 0.000 2.456 137 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 137 L C 0.912 177.769 176.870 -0.021 0.000 1.189 137 L CA 0.594 55.429 54.840 -0.008 0.000 0.846 137 L CB 0.579 42.642 42.059 0.007 0.000 1.111 137 L HN 0.729 nan 8.230 nan 0.000 0.475 138 L N 1.504 122.711 121.223 -0.027 0.000 2.316 138 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 138 L C 0.219 177.075 176.870 -0.024 0.000 1.070 138 L CA 0.204 55.021 54.840 -0.039 0.000 0.820 138 L CB -0.101 41.921 42.059 -0.061 0.000 0.992 138 L HN 0.788 nan 8.230 nan 0.000 0.466 139 D N 1.349 121.745 120.400 -0.007 0.000 2.956 139 D HA -0.232 4.408 4.640 -0.000 0.000 0.240 139 D C 1.310 177.606 176.300 -0.005 0.000 1.141 139 D CA 0.809 54.824 54.000 0.026 0.000 0.820 139 D CB -0.193 40.631 40.800 0.040 0.000 0.988 139 D HN 0.610 nan 8.370 nan 0.000 0.417 140 Q N -0.053 119.685 119.800 -0.104 0.000 2.291 140 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 140 Q C 1.395 177.259 176.000 -0.226 0.000 0.976 140 Q CA 1.112 56.789 55.803 -0.210 0.000 0.875 140 Q CB -0.256 28.278 28.738 -0.339 0.000 0.927 140 Q HN 0.510 nan 8.270 nan 0.000 0.450 141 F N 1.156 121.130 119.950 0.039 0.000 2.569 141 F HA 0.131 4.658 4.527 -0.000 0.000 0.295 141 F C 1.441 177.236 175.800 -0.009 0.000 1.115 141 F CA 0.487 58.495 58.000 0.013 0.000 1.450 141 F CB 0.214 39.207 39.000 -0.011 0.000 1.107 141 F HN 0.169 nan 8.300 nan 0.000 0.563 142 N N -0.697 118.094 118.700 0.153 0.000 2.177 142 N HA 0.002 4.742 4.740 -0.000 0.000 0.218 142 N C -0.221 175.317 175.510 0.046 0.000 1.182 142 N CA 0.112 53.212 53.050 0.082 0.000 0.882 142 N CB 0.084 38.608 38.487 0.062 0.000 1.052 142 N HN 0.051 nan 8.380 nan 0.000 0.519 143 N N 2.571 121.294 118.700 0.039 0.000 2.437 143 N HA 0.201 4.941 4.740 -0.000 0.000 0.243 143 N C -1.837 173.690 175.510 0.029 0.000 1.041 143 N CA -1.788 51.273 53.050 0.019 0.000 0.940 143 N CB 1.643 40.133 38.487 0.004 0.000 1.133 143 N HN -0.123 nan 8.380 nan 0.000 0.506 144 P HA -0.110 nan 4.420 nan 0.000 0.220 144 P C 0.353 177.689 177.300 0.059 0.000 1.144 144 P CA 1.085 64.197 63.100 0.019 0.000 0.800 144 P CB 0.386 32.064 31.700 -0.037 0.000 0.772 145 D N -1.406 119.027 120.400 0.054 0.000 2.310 145 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 145 D C 1.720 178.093 176.300 0.121 0.000 0.965 145 D CA 0.675 54.743 54.000 0.114 0.000 0.879 145 D CB -0.460 40.379 40.800 0.066 0.000 0.921 145 D HN 0.192 nan 8.370 nan 0.000 0.510 146 N N 1.487 120.240 118.700 0.087 0.000 2.022 146 N HA -0.097 4.643 4.740 -0.000 0.000 0.194 146 N C -1.165 174.445 175.510 0.167 0.000 1.057 146 N CA 1.299 54.404 53.050 0.091 0.000 0.849 146 N CB -1.104 37.428 38.487 0.075 0.000 1.044 146 N HN -0.010 nan 8.380 nan 0.000 0.424 147 P HA -0.119 nan 4.420 nan 0.000 0.217 147 P C 1.135 178.600 177.300 0.275 0.000 1.148 147 P CA 0.985 64.249 63.100 0.274 0.000 0.828 147 P CB -0.322 31.499 31.700 0.202 0.000 0.783 148 Y N 0.840 121.191 120.300 0.086 0.000 2.333 148 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 148 Y C 2.291 178.235 175.900 0.073 0.000 1.144 148 Y CA 0.782 58.943 58.100 0.102 0.000 1.228 148 Y CB -1.063 37.425 38.460 0.047 0.000 0.985 148 Y HN -0.101 nan 8.280 nan 0.000 0.542 149 A N -0.507 122.260 122.820 -0.089 0.000 1.902 149 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 149 A C 1.975 179.347 177.584 -0.354 0.000 1.181 149 A CA 1.907 53.755 52.037 -0.314 0.000 0.623 149 A CB -0.850 17.907 19.000 -0.404 0.000 0.818 149 A HN 0.628 nan 8.150 nan 0.000 0.443 150 H N -3.181 115.884 119.070 -0.008 0.000 2.448 150 H HA -0.031 4.525 4.556 -0.000 0.000 0.292 150 H C 1.912 177.206 175.328 -0.057 0.000 1.035 150 H CA 1.395 57.427 56.048 -0.027 0.000 1.349 150 H CB -0.457 29.325 29.762 0.033 0.000 1.425 150 H HN 0.673 nan 8.280 nan 0.000 0.539 151 Y N 2.213 122.525 120.300 0.020 0.000 2.207 151 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 151 Y C 2.098 177.919 175.900 -0.131 0.000 1.156 151 Y CA 1.781 59.887 58.100 0.011 0.000 1.182 151 Y CB -0.155 38.380 38.460 0.125 0.000 0.979 151 Y HN -0.008 nan 8.280 nan 0.000 0.521 152 T N -1.479 112.894 114.554 -0.302 0.000 3.009 152 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 152 T C 1.514 175.988 174.700 -0.377 0.000 1.063 152 T CA 1.632 63.478 62.100 -0.425 0.000 1.139 152 T CB -0.097 68.459 68.868 -0.521 0.000 0.890 152 T HN 0.610 nan 8.240 nan 0.000 0.471 153 T N -1.513 112.849 114.554 -0.321 0.000 3.280 153 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 153 T C 2.090 176.653 174.700 -0.228 0.000 0.995 153 T CA 0.448 62.397 62.100 -0.252 0.000 1.144 153 T CB -0.637 68.117 68.868 -0.191 0.000 1.140 153 T HN 0.065 nan 8.240 nan 0.000 0.423 154 T N 1.983 116.452 114.554 -0.141 0.000 2.674 154 T HA 0.070 4.420 4.350 -0.000 0.000 0.265 154 T C 2.210 176.811 174.700 -0.164 0.000 1.039 154 T CA 1.692 63.770 62.100 -0.036 0.000 1.150 154 T CB -1.156 67.844 68.868 0.219 0.000 0.864 154 T HN 0.576 nan 8.240 nan 0.000 0.427 155 G N 2.527 111.137 108.800 -0.316 0.000 2.511 155 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 155 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 155 G C -0.678 173.707 174.900 -0.858 0.000 1.218 155 G CA 0.768 45.543 45.100 -0.542 0.000 0.788 155 G HN 0.385 nan 8.290 nan 0.000 0.560 156 P HA -0.098 nan 4.420 nan 0.000 0.216 156 P C 1.621 178.761 177.300 -0.266 0.000 1.154 156 P CA 1.589 64.140 63.100 -0.916 0.000 0.865 156 P CB -0.052 31.239 31.700 -0.682 0.000 0.789 157 E N -0.947 119.117 120.200 -0.227 0.000 2.077 157 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 157 E C 2.036 178.609 176.600 -0.044 0.000 0.989 157 E CA 0.888 57.230 56.400 -0.097 0.000 0.800 157 E CB -0.526 29.127 29.700 -0.077 0.000 0.746 157 E HN 0.240 nan 8.360 nan 0.000 0.452 158 I N 0.337 120.889 120.570 -0.030 0.000 2.252 158 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 158 I C 2.315 178.476 176.117 0.074 0.000 1.102 158 I CA 0.841 62.159 61.300 0.031 0.000 1.385 158 I CB -0.284 37.765 38.000 0.082 0.000 1.064 158 I HN 0.379 nan 8.210 nan 0.000 0.414 159 W N 1.633 122.901 121.300 -0.054 0.000 2.333 159 W HA -0.289 4.371 4.660 -0.000 0.000 0.316 159 W C 2.588 179.092 176.519 -0.025 0.000 1.215 159 W CA 1.643 59.003 57.345 0.025 0.000 1.278 159 W CB -0.279 29.298 29.460 0.195 0.000 1.154 159 W HN 0.215 nan 8.180 nan 0.000 0.486 160 Q N 0.573 120.417 119.800 0.074 0.000 2.061 160 Q HA -0.264 4.075 4.340 -0.000 0.000 0.204 160 Q C 2.150 178.059 176.000 -0.151 0.000 0.984 160 Q CA 2.073 57.848 55.803 -0.046 0.000 0.846 160 Q CB -0.658 28.085 28.738 0.008 0.000 0.902 160 Q HN 0.518 nan 8.270 nan 0.000 0.421 161 Q N -0.707 119.007 119.800 -0.143 0.000 2.230 161 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 161 Q C 1.789 177.582 176.000 -0.346 0.000 0.963 161 Q CA 1.675 57.359 55.803 -0.198 0.000 0.866 161 Q CB 0.134 28.782 28.738 -0.150 0.000 0.931 161 Q HN 0.529 nan 8.270 nan 0.000 0.452 162 T N -3.813 110.517 114.554 -0.373 0.000 3.100 162 T HA 0.204 4.554 4.350 -0.000 0.000 0.253 162 T C 1.376 175.818 174.700 -0.429 0.000 1.118 162 T CA 0.378 62.195 62.100 -0.472 0.000 1.058 162 T CB 0.323 68.954 68.868 -0.396 0.000 0.953 162 T HN 0.386 nan 8.240 nan 0.000 0.515 163 G N 1.041 109.589 108.800 -0.420 0.000 2.203 163 G HA2 0.050 4.010 3.960 -0.000 0.000 0.263 163 G HA3 0.050 4.010 3.960 -0.000 0.000 0.263 163 G C 1.110 175.660 174.900 -0.583 0.000 1.012 163 G CA 0.476 45.335 45.100 -0.402 0.000 0.749 163 G HN 1.749 nan 8.290 nan 0.000 0.512 164 G N -1.211 106.984 108.800 -1.009 0.000 2.195 164 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 164 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 164 G C 1.082 175.555 174.900 -0.712 0.000 0.984 164 G CA 1.074 45.309 45.100 -1.441 0.000 0.633 164 G HN 0.969 nan 8.290 nan 0.000 0.525 165 R N -0.105 120.136 120.500 -0.433 0.000 2.316 165 R HA 0.251 4.591 4.340 -0.000 0.000 0.202 165 R C 1.684 177.924 176.300 -0.100 0.000 1.029 165 R CA 0.498 56.476 56.100 -0.204 0.000 1.018 165 R CB 0.100 30.308 30.300 -0.153 0.000 0.888 165 R HN 0.648 nan 8.270 nan 0.000 0.471 166 I N 1.505 122.007 120.570 -0.112 0.000 2.752 166 I HA -0.149 4.021 4.170 -0.000 0.000 0.287 166 I C 1.176 177.375 176.117 0.137 0.000 1.188 166 I CA 0.972 62.306 61.300 0.057 0.000 1.427 166 I CB 1.023 39.098 38.000 0.124 0.000 1.365 166 I HN 0.115 nan 8.210 nan 0.000 0.585 167 T N 1.583 116.255 114.554 0.197 0.000 2.980 167 T HA 0.305 4.655 4.350 -0.000 0.000 0.252 167 T C 0.063 174.795 174.700 0.052 0.000 0.962 167 T CA -0.193 62.005 62.100 0.162 0.000 0.932 167 T CB -0.096 68.915 68.868 0.237 0.000 1.188 167 T HN 0.703 nan 8.240 nan 0.000 0.500 168 H N -0.006 119.161 119.070 0.161 0.000 2.768 168 H HA 0.686 5.242 4.556 -0.000 0.000 0.371 168 H C -1.964 173.512 175.328 0.246 0.000 1.151 168 H CA -1.349 54.805 56.048 0.177 0.000 1.165 168 H CB 1.684 31.520 29.762 0.122 0.000 1.722 168 H HN 0.240 nan 8.280 nan 0.000 0.543 169 F N 2.501 122.572 119.950 0.202 0.000 2.493 169 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 169 F C -1.516 174.366 175.800 0.138 0.000 1.126 169 F CA -0.748 57.346 58.000 0.156 0.000 0.937 169 F CB 1.051 40.133 39.000 0.137 0.000 1.146 169 F HN 0.315 nan 8.300 nan 0.000 0.442 170 V N 5.034 124.611 119.914 -0.561 0.000 2.448 170 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 170 V C -0.722 174.972 176.094 -0.668 0.000 1.025 170 V CA -0.519 61.530 62.300 -0.419 0.000 0.859 170 V CB 1.591 33.305 31.823 -0.181 0.000 0.988 170 V HN 0.815 nan 8.190 nan 0.000 0.431 171 S N 3.755 119.216 115.700 -0.399 0.000 2.619 171 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 171 S C -0.403 174.149 174.600 -0.081 0.000 1.150 171 S CA -0.528 57.519 58.200 -0.255 0.000 0.978 171 S CB 1.768 64.891 63.200 -0.128 0.000 1.041 171 S HN 0.646 nan 8.310 nan 0.000 0.485 172 S N 5.030 120.691 115.700 -0.065 0.000 2.549 172 S HA 0.329 4.799 4.470 -0.000 0.000 0.283 172 S C 0.002 174.603 174.600 0.002 0.000 1.320 172 S CA -0.137 58.045 58.200 -0.030 0.000 1.058 172 S CB 0.130 63.309 63.200 -0.036 0.000 0.882 172 S HN 0.765 nan 8.310 nan 0.000 0.498 173 M N 3.212 122.821 119.600 0.014 0.000 2.149 173 M HA 0.375 4.855 4.480 -0.000 0.000 0.342 173 M C 1.062 177.410 176.300 0.080 0.000 1.068 173 M CA -0.470 54.861 55.300 0.051 0.000 0.991 173 M CB 1.465 34.086 32.600 0.034 0.000 1.596 173 M HN 0.858 nan 8.290 nan 0.000 0.439 174 G N 0.743 109.630 108.800 0.145 0.000 2.508 174 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 174 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 174 G C 1.192 176.391 174.900 0.499 0.000 2.004 174 G CA 0.567 45.805 45.100 0.229 0.000 0.750 174 G HN 0.623 nan 8.290 nan 0.000 0.730 175 T N -1.073 113.708 114.554 0.379 0.000 2.962 175 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 175 T C 1.744 176.612 174.700 0.280 0.000 1.088 175 T CA 2.772 65.114 62.100 0.402 0.000 1.127 175 T CB -0.708 68.185 68.868 0.041 0.000 0.883 175 T HN 1.740 nan 8.240 nan 0.000 0.493 176 T N -2.972 111.698 114.554 0.193 0.000 5.975 176 T HA -0.209 4.141 4.350 -0.000 0.000 0.273 176 T C 1.675 176.472 174.700 0.162 0.000 2.189 176 T CA 1.332 63.510 62.100 0.130 0.000 3.660 176 T CB -2.435 66.445 68.868 0.019 0.000 1.044 176 T HN 0.844 nan 8.240 nan 0.000 1.166 177 G N 0.725 109.616 108.800 0.151 0.000 2.469 177 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 177 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 177 G C 1.393 176.358 174.900 0.110 0.000 1.136 177 G CA 1.722 46.937 45.100 0.192 0.000 0.759 177 G HN 0.698 nan 8.290 nan 0.000 0.562 178 T N 0.535 114.993 114.554 -0.159 0.000 2.732 178 T HA 0.019 4.369 4.350 -0.000 0.000 0.261 178 T C 2.279 176.947 174.700 -0.054 0.000 1.040 178 T CA 0.852 62.618 62.100 -0.556 0.000 1.145 178 T CB -0.091 68.544 68.868 -0.387 0.000 0.866 178 T HN 0.233 nan 8.240 nan 0.000 0.427 179 I N 0.817 121.472 120.570 0.142 0.000 2.252 179 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 179 I C 2.345 178.592 176.117 0.216 0.000 1.102 179 I CA 1.203 62.688 61.300 0.309 0.000 1.385 179 I CB -0.206 37.990 38.000 0.327 0.000 1.064 179 I HN 0.228 nan 8.210 nan 0.000 0.414 180 T N 0.328 115.015 114.554 0.221 0.000 2.684 180 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 180 T C 1.644 176.443 174.700 0.164 0.000 1.036 180 T CA 1.507 63.730 62.100 0.204 0.000 1.148 180 T CB -0.792 68.216 68.868 0.233 0.000 0.863 180 T HN 0.614 nan 8.240 nan 0.000 0.436 181 G N 0.222 109.134 108.800 0.186 0.000 2.464 181 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.217 181 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.217 181 G C 1.608 176.628 174.900 0.199 0.000 1.138 181 G CA 0.385 45.635 45.100 0.250 0.000 0.793 181 G HN 0.435 nan 8.290 nan 0.000 0.539 182 V N 0.300 120.234 119.914 0.034 0.000 2.500 182 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 182 V C 2.908 178.943 176.094 -0.098 0.000 1.039 182 V CA 1.799 63.995 62.300 -0.174 0.000 1.053 182 V CB 0.230 31.635 31.823 -0.697 0.000 0.695 182 V HN 0.446 nan 8.190 nan 0.000 0.463 183 S N 0.075 115.751 115.700 -0.040 0.000 2.354 183 S HA -0.296 4.174 4.470 -0.000 0.000 0.219 183 S C 2.174 176.812 174.600 0.063 0.000 1.035 183 S CA 2.248 60.464 58.200 0.025 0.000 1.037 183 S CB -0.344 62.904 63.200 0.080 0.000 0.956 183 S HN 0.482 nan 8.310 nan 0.000 0.428 184 R N -0.624 119.939 120.500 0.106 0.000 2.191 184 R HA -0.237 4.103 4.340 -0.000 0.000 0.248 184 R C 2.122 178.550 176.300 0.214 0.000 1.127 184 R CA 2.558 58.742 56.100 0.140 0.000 0.943 184 R CB -0.857 29.552 30.300 0.182 0.000 0.891 184 R HN 0.576 nan 8.270 nan 0.000 0.439 185 F N -0.244 119.788 119.950 0.137 0.000 2.206 185 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 185 F C 2.016 177.716 175.800 -0.166 0.000 1.090 185 F CA 1.187 59.183 58.000 -0.006 0.000 1.323 185 F CB -0.021 38.878 39.000 -0.168 0.000 1.028 185 F HN 0.043 nan 8.300 nan 0.000 0.492 186 M N 0.043 119.640 119.600 -0.004 0.000 2.175 186 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 186 M C 2.157 178.314 176.300 -0.239 0.000 1.063 186 M CA 1.389 56.605 55.300 -0.140 0.000 1.119 186 M CB -1.191 31.405 32.600 -0.007 0.000 1.377 186 M HN 0.039 nan 8.290 nan 0.000 0.415 187 R N 0.583 120.993 120.500 -0.149 0.000 2.120 187 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 187 R C 1.724 177.898 176.300 -0.209 0.000 1.123 187 R CA 0.881 56.898 56.100 -0.138 0.000 0.975 187 R CB -0.474 29.780 30.300 -0.076 0.000 0.866 187 R HN 0.495 nan 8.270 nan 0.000 0.446 188 E N -0.047 119.972 120.200 -0.301 0.000 2.515 188 E HA -0.116 4.234 4.350 -0.000 0.000 0.201 188 E C -0.069 176.264 176.600 -0.445 0.000 1.071 188 E CA 0.400 56.590 56.400 -0.351 0.000 0.880 188 E CB 0.108 29.557 29.700 -0.420 0.000 0.828 188 E HN 0.161 nan 8.360 nan 0.000 0.540 189 Q N -1.183 118.329 119.800 -0.480 0.000 2.301 189 Q HA 0.218 4.558 4.340 -0.000 0.000 0.267 189 Q C 0.702 176.558 176.000 -0.240 0.000 1.035 189 Q CA -0.281 55.215 55.803 -0.512 0.000 0.856 189 Q CB 1.782 29.953 28.738 -0.945 0.000 1.337 189 Q HN -0.102 nan 8.270 nan 0.000 0.450 190 S N 1.152 116.774 115.700 -0.130 0.000 2.344 190 S HA -0.150 4.320 4.470 -0.000 0.000 0.217 190 S C 0.055 174.655 174.600 -0.000 0.000 1.033 190 S CA 1.416 59.592 58.200 -0.039 0.000 1.017 190 S CB -0.546 62.659 63.200 0.009 0.000 0.941 190 S HN 0.611 nan 8.310 nan 0.000 0.430 191 K N 3.288 123.731 120.400 0.071 0.000 2.295 191 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 191 K C -2.845 173.793 176.600 0.063 0.000 1.011 191 K CA -1.492 54.848 56.287 0.088 0.000 0.953 191 K CB -0.528 32.060 32.500 0.146 0.000 0.956 191 K HN 0.084 nan 8.250 nan 0.000 0.477 192 P HA 0.117 nan 4.420 nan 0.000 0.278 192 P C -1.028 176.286 177.300 0.025 0.000 1.238 192 P CA -0.639 62.468 63.100 0.012 0.000 0.794 192 P CB 1.103 32.801 31.700 -0.003 0.000 0.955 193 V N 2.185 122.106 119.914 0.013 0.000 2.524 193 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 193 V C 0.208 176.296 176.094 -0.010 0.000 1.035 193 V CA -0.454 61.862 62.300 0.027 0.000 0.867 193 V CB 1.676 33.567 31.823 0.114 0.000 1.004 193 V HN 0.538 nan 8.190 nan 0.000 0.426 194 T N 6.484 120.963 114.554 -0.124 0.000 2.870 194 T HA 0.409 4.759 4.350 -0.000 0.000 0.300 194 T C -0.050 174.706 174.700 0.093 0.000 0.989 194 T CA 0.029 62.084 62.100 -0.076 0.000 1.139 194 T CB 0.339 69.057 68.868 -0.249 0.000 0.920 194 T HN 0.295 nan 8.240 nan 0.000 0.537 195 I N 4.256 124.911 120.570 0.141 0.000 2.330 195 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 195 I C -0.141 176.103 176.117 0.212 0.000 1.001 195 I CA -0.892 60.553 61.300 0.241 0.000 1.193 195 I CB 0.969 39.103 38.000 0.225 0.000 1.345 195 I HN 0.314 nan 8.210 nan 0.000 0.461 196 V N 5.840 125.880 119.914 0.210 0.000 2.357 196 V HA 0.690 4.810 4.120 -0.000 0.000 0.284 196 V C 0.687 176.845 176.094 0.106 0.000 1.018 196 V CA -0.558 61.827 62.300 0.142 0.000 0.841 196 V CB 1.513 33.405 31.823 0.116 0.000 0.991 196 V HN 0.887 nan 8.190 nan 0.000 0.437 197 G N 4.370 113.243 108.800 0.121 0.000 2.437 197 G HA2 0.770 4.730 3.960 -0.000 0.000 0.319 197 G HA3 0.770 4.730 3.960 -0.000 0.000 0.319 197 G C -1.073 173.860 174.900 0.054 0.000 1.158 197 G CA -0.620 44.539 45.100 0.097 0.000 0.899 197 G HN 0.577 nan 8.290 nan 0.000 0.502 198 L N 0.257 121.494 121.223 0.023 0.000 2.381 198 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 198 L C -0.158 176.706 176.870 -0.009 0.000 0.997 198 L CA -0.851 53.991 54.840 0.003 0.000 0.818 198 L CB 2.366 44.413 42.059 -0.019 0.000 1.310 198 L HN 0.761 nan 8.230 nan 0.000 0.416 199 Q N 1.319 121.108 119.800 -0.018 0.000 2.456 199 Q HA 0.647 4.987 4.340 -0.000 0.000 0.283 199 Q C -2.904 173.058 176.000 -0.062 0.000 1.084 199 Q CA -2.336 53.438 55.803 -0.049 0.000 0.801 199 Q CB 2.335 31.047 28.738 -0.043 0.000 1.434 199 Q HN 0.186 nan 8.270 nan 0.000 0.419 200 P HA 0.000 nan 4.420 nan 0.000 0.268 200 P C -0.551 176.690 177.300 -0.100 0.000 1.205 200 P CA 0.100 63.140 63.100 -0.100 0.000 0.771 200 P CB 0.571 32.196 31.700 -0.125 0.000 0.858 201 E N 1.145 121.278 120.200 -0.112 0.000 2.447 201 E HA -0.144 4.206 4.350 -0.000 0.000 0.259 201 E C 1.248 177.764 176.600 -0.140 0.000 1.196 201 E CA 0.055 56.378 56.400 -0.127 0.000 0.995 201 E CB 0.355 29.938 29.700 -0.195 0.000 0.974 201 E HN 0.420 nan 8.360 nan 0.000 0.465 202 E N 0.487 120.615 120.200 -0.119 0.000 2.021 202 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 202 E C 1.588 178.119 176.600 -0.114 0.000 1.015 202 E CA 1.996 58.337 56.400 -0.099 0.000 0.824 202 E CB -0.368 29.289 29.700 -0.071 0.000 0.762 202 E HN 0.611 nan 8.360 nan 0.000 0.454 203 G N -0.619 108.101 108.800 -0.134 0.000 2.985 203 G HA2 0.017 3.977 3.960 -0.000 0.000 0.209 203 G HA3 0.017 3.977 3.960 -0.000 0.000 0.209 203 G C 0.195 175.014 174.900 -0.136 0.000 1.165 203 G CA 0.118 45.146 45.100 -0.119 0.000 0.776 203 G HN 0.120 nan 8.290 nan 0.000 0.541 204 S N -0.234 115.359 115.700 -0.178 0.000 2.580 204 S HA 0.490 4.959 4.470 -0.000 0.000 0.274 204 S C 0.052 174.585 174.600 -0.112 0.000 1.329 204 S CA -0.172 57.931 58.200 -0.162 0.000 1.036 204 S CB 1.640 64.717 63.200 -0.205 0.000 0.919 204 S HN 0.087 nan 8.310 nan 0.000 0.515 205 S N 1.879 117.532 115.700 -0.080 0.000 2.659 205 S HA 0.599 5.069 4.470 -0.000 0.000 0.312 205 S C -0.925 173.648 174.600 -0.045 0.000 1.114 205 S CA -0.647 57.514 58.200 -0.065 0.000 1.063 205 S CB -0.067 63.104 63.200 -0.049 0.000 0.996 205 S HN 0.578 nan 8.310 nan 0.000 0.478 206 I N 6.582 127.122 120.570 -0.050 0.000 2.468 206 I HA 0.313 4.482 4.170 -0.000 0.000 0.284 206 I C -1.791 174.323 176.117 -0.004 0.000 1.038 206 I CA -2.278 59.006 61.300 -0.027 0.000 1.083 206 I CB 2.200 40.173 38.000 -0.045 0.000 1.223 206 I HN 0.398 nan 8.210 nan 0.000 0.443 207 P HA -0.220 nan 4.420 nan 0.000 0.220 207 P C 1.582 178.915 177.300 0.054 0.000 1.155 207 P CA 1.524 64.667 63.100 0.071 0.000 0.880 207 P CB 0.247 32.060 31.700 0.187 0.000 0.790 208 G N -1.204 107.638 108.800 0.069 0.000 2.448 208 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 208 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 208 G C 0.747 175.656 174.900 0.016 0.000 1.135 208 G CA 0.478 45.610 45.100 0.053 0.000 0.784 208 G HN 0.406 nan 8.290 nan 0.000 0.543 209 I N -4.686 115.864 120.570 -0.033 0.000 3.264 209 I HA 0.840 5.010 4.170 -0.000 0.000 0.315 209 I C -0.987 175.005 176.117 -0.208 0.000 1.154 209 I CA -1.723 59.527 61.300 -0.084 0.000 0.962 209 I CB 2.417 40.377 38.000 -0.066 0.000 1.265 209 I HN -0.200 nan 8.210 nan 0.000 0.463 210 R N 1.199 121.477 120.500 -0.370 0.000 2.668 210 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 210 R C -1.111 174.812 176.300 -0.629 0.000 1.019 210 R CA -0.919 54.823 56.100 -0.598 0.000 0.894 210 R CB 2.458 32.141 30.300 -1.027 0.000 1.228 210 R HN 0.768 nan 8.270 nan 0.000 0.460 211 R N 3.213 123.453 120.500 -0.434 0.000 2.309 211 R HA 0.073 4.413 4.340 -0.000 0.000 0.331 211 R C -1.008 175.133 176.300 -0.265 0.000 1.116 211 R CA 0.049 55.986 56.100 -0.271 0.000 0.970 211 R CB 0.320 30.522 30.300 -0.164 0.000 1.024 211 R HN 0.425 nan 8.270 nan 0.000 0.472 212 W N 6.857 128.119 121.300 -0.062 0.000 2.304 212 W HA 0.224 4.884 4.660 -0.000 0.000 0.313 212 W C -1.470 175.048 176.519 -0.001 0.000 1.323 212 W CA -1.984 55.332 57.345 -0.048 0.000 1.223 212 W CB 0.640 30.061 29.460 -0.065 0.000 1.237 212 W HN 0.485 nan 8.180 nan 0.000 0.535 213 P HA 0.057 nan 4.420 nan 0.000 0.272 213 P C 0.628 178.077 177.300 0.249 0.000 1.230 213 P CA 0.026 63.266 63.100 0.234 0.000 0.788 213 P CB 0.621 32.468 31.700 0.245 0.000 0.949 214 T N -0.797 113.860 114.554 0.171 0.000 3.163 214 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 214 T C 1.106 175.857 174.700 0.086 0.000 1.156 214 T CA 0.881 63.059 62.100 0.131 0.000 1.072 214 T CB -0.255 68.671 68.868 0.096 0.000 0.937 214 T HN 0.633 nan 8.240 nan 0.000 0.528 215 E N -0.309 119.942 120.200 0.084 0.000 2.490 215 E HA 0.005 4.355 4.350 -0.000 0.000 0.209 215 E C 0.545 177.047 176.600 -0.164 0.000 0.971 215 E CA 0.134 56.504 56.400 -0.050 0.000 0.988 215 E CB -0.161 29.476 29.700 -0.104 0.000 1.029 215 E HN 0.530 nan 8.360 nan 0.000 0.496 216 Y N 1.352 121.634 120.300 -0.029 0.000 2.457 216 Y HA 0.325 4.875 4.550 -0.000 0.000 0.263 216 Y C 0.870 176.535 175.900 -0.392 0.000 1.164 216 Y CA -0.369 57.666 58.100 -0.108 0.000 1.274 216 Y CB 0.398 38.892 38.460 0.055 0.000 1.097 216 Y HN -0.119 nan 8.280 nan 0.000 0.523 217 L N 3.001 124.085 121.223 -0.232 0.000 2.593 217 L HA -0.037 4.303 4.340 -0.000 0.000 0.287 217 L C -1.889 174.670 176.870 -0.518 0.000 1.243 217 L CA -1.520 53.031 54.840 -0.482 0.000 0.890 217 L CB -0.145 41.868 42.059 -0.076 0.000 1.134 217 L HN -0.036 nan 8.230 nan 0.000 0.502 218 P HA -0.071 nan 4.420 nan 0.000 0.264 218 P C 0.763 178.015 177.300 -0.080 0.000 1.179 218 P CA 0.245 63.158 63.100 -0.312 0.000 0.763 218 P CB 0.557 32.188 31.700 -0.115 0.000 0.806 219 G N 2.091 110.876 108.800 -0.026 0.000 2.559 219 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 219 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 219 G C 1.068 175.991 174.900 0.038 0.000 1.126 219 G CA 0.282 45.382 45.100 0.000 0.000 0.778 219 G HN 0.667 nan 8.290 nan 0.000 0.543 220 I N -3.477 117.142 120.570 0.082 0.000 3.578 220 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 220 I C 0.521 176.731 176.117 0.156 0.000 1.280 220 I CA -0.609 60.751 61.300 0.101 0.000 1.347 220 I CB 0.031 38.102 38.000 0.119 0.000 1.051 220 I HN -0.078 nan 8.210 nan 0.000 0.460 221 F N 3.425 123.363 119.950 -0.020 0.000 2.420 221 F HA 0.362 4.889 4.527 -0.000 0.000 0.352 221 F C 0.156 175.947 175.800 -0.014 0.000 1.108 221 F CA -1.268 56.724 58.000 -0.012 0.000 1.162 221 F CB 0.334 39.307 39.000 -0.045 0.000 1.118 221 F HN 0.033 nan 8.300 nan 0.000 0.510 222 N N 4.534 122.908 118.700 -0.544 0.000 2.546 222 N HA 0.433 5.173 4.740 -0.000 0.000 0.238 222 N C 0.595 175.565 175.510 -0.901 0.000 0.984 222 N CA -0.036 52.688 53.050 -0.544 0.000 0.935 222 N CB 1.215 39.554 38.487 -0.245 0.000 1.122 222 N HN 0.796 nan 8.380 nan 0.000 0.510 223 A N 2.138 124.442 122.820 -0.861 0.000 2.024 223 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 223 A C 2.052 179.475 177.584 -0.269 0.000 1.164 223 A CA 1.817 53.483 52.037 -0.619 0.000 0.643 223 A CB -0.462 18.381 19.000 -0.262 0.000 0.806 223 A HN 0.721 nan 8.150 nan 0.000 0.451 224 S N -0.888 114.682 115.700 -0.217 0.000 2.527 224 S HA 0.157 4.627 4.470 -0.000 0.000 0.222 224 S C 1.425 175.978 174.600 -0.077 0.000 0.985 224 S CA 0.571 58.705 58.200 -0.109 0.000 0.921 224 S CB -0.396 62.748 63.200 -0.093 0.000 0.772 224 S HN 0.439 nan 8.310 nan 0.000 0.529 225 L N 1.467 122.628 121.223 -0.102 0.000 2.599 225 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 225 L C -0.387 176.512 176.870 0.049 0.000 1.141 225 L CA 0.024 54.850 54.840 -0.024 0.000 0.877 225 L CB 0.347 42.396 42.059 -0.017 0.000 1.009 225 L HN 0.211 nan 8.230 nan 0.000 0.447 226 V N -0.426 119.519 119.914 0.053 0.000 2.350 226 V HA 0.140 4.260 4.120 -0.000 0.000 0.285 226 V C 0.315 176.471 176.094 0.104 0.000 1.014 226 V CA -0.622 61.762 62.300 0.139 0.000 0.831 226 V CB 1.488 33.468 31.823 0.261 0.000 1.000 226 V HN 0.084 nan 8.190 nan 0.000 0.433 227 D N 2.842 123.303 120.400 0.101 0.000 2.144 227 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 227 D C 0.725 177.078 176.300 0.089 0.000 0.978 227 D CA 1.286 55.334 54.000 0.080 0.000 0.833 227 D CB 0.883 41.727 40.800 0.073 0.000 0.961 227 D HN 0.696 nan 8.370 nan 0.000 0.470 228 E N -0.386 119.881 120.200 0.111 0.000 2.352 228 E HA 0.367 4.717 4.350 -0.000 0.000 0.280 228 E C -1.840 174.827 176.600 0.112 0.000 0.930 228 E CA -0.437 56.025 56.400 0.103 0.000 0.765 228 E CB 2.624 32.385 29.700 0.101 0.000 1.219 228 E HN -0.313 nan 8.360 nan 0.000 0.434 229 V N 5.227 125.201 119.914 0.099 0.000 2.443 229 V HA 0.388 4.508 4.120 -0.000 0.000 0.293 229 V C -0.337 175.796 176.094 0.065 0.000 1.021 229 V CA -0.605 61.751 62.300 0.094 0.000 0.848 229 V CB 1.176 33.068 31.823 0.115 0.000 0.998 229 V HN 0.556 nan 8.190 nan 0.000 0.424 230 L N 3.222 124.475 121.223 0.050 0.000 2.344 230 L HA 0.674 5.014 4.340 -0.000 0.000 0.272 230 L C -0.416 176.465 176.870 0.018 0.000 1.035 230 L CA -0.842 54.018 54.840 0.032 0.000 0.807 230 L CB 1.311 43.386 42.059 0.026 0.000 1.237 230 L HN 0.428 nan 8.230 nan 0.000 0.442 231 D N 1.848 122.255 120.400 0.012 0.000 2.210 231 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 231 D C -0.379 175.922 176.300 0.000 0.000 1.062 231 D CA -0.027 53.971 54.000 -0.003 0.000 0.891 231 D CB 1.850 42.645 40.800 -0.007 0.000 1.186 231 D HN 0.111 nan 8.370 nan 0.000 0.432 232 I N 2.155 122.718 120.570 -0.012 0.000 2.406 232 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 232 I C 0.267 176.393 176.117 0.014 0.000 0.999 232 I CA -0.556 60.747 61.300 0.005 0.000 1.124 232 I CB 1.372 39.364 38.000 -0.013 0.000 1.289 232 I HN 0.339 nan 8.210 nan 0.000 0.441 233 H N 5.519 124.566 119.070 -0.038 0.000 2.732 233 H HA 0.059 4.615 4.556 -0.000 0.000 0.351 233 H C 0.886 176.185 175.328 -0.048 0.000 1.090 233 H CA 0.659 56.683 56.048 -0.039 0.000 1.431 233 H CB 1.389 31.131 29.762 -0.034 0.000 1.447 233 H HN 0.663 nan 8.280 nan 0.000 0.582 234 Q N 4.038 123.956 119.800 0.196 0.000 2.077 234 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 234 Q C 1.963 178.030 176.000 0.111 0.000 0.989 234 Q CA 1.265 57.136 55.803 0.112 0.000 0.853 234 Q CB 0.141 28.915 28.738 0.061 0.000 0.907 234 Q HN 0.538 nan 8.270 nan 0.000 0.418 235 R N 0.469 121.079 120.500 0.183 0.000 2.091 235 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 235 R C 1.686 177.950 176.300 -0.060 0.000 1.136 235 R CA 1.699 57.786 56.100 -0.022 0.000 0.959 235 R CB -0.436 29.760 30.300 -0.172 0.000 0.856 235 R HN 0.500 nan 8.270 nan 0.000 0.437 236 D N -0.072 120.303 120.400 -0.042 0.000 2.144 236 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 236 D C 1.710 177.981 176.300 -0.049 0.000 0.978 236 D CA 1.329 55.301 54.000 -0.048 0.000 0.833 236 D CB -0.087 40.700 40.800 -0.021 0.000 0.961 236 D HN 0.211 nan 8.370 nan 0.000 0.470 237 A N 1.192 123.989 122.820 -0.038 0.000 1.873 237 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 237 A C 2.111 179.628 177.584 -0.112 0.000 1.186 237 A CA 1.321 53.317 52.037 -0.068 0.000 0.616 237 A CB -0.503 18.461 19.000 -0.060 0.000 0.823 237 A HN 0.145 nan 8.150 nan 0.000 0.442 238 E N -0.098 120.034 120.200 -0.114 0.000 2.077 238 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 238 E C 1.814 178.308 176.600 -0.175 0.000 0.989 238 E CA 1.189 57.487 56.400 -0.171 0.000 0.800 238 E CB -0.147 29.474 29.700 -0.132 0.000 0.746 238 E HN 0.520 nan 8.360 nan 0.000 0.452 239 N N -0.071 118.557 118.700 -0.118 0.000 2.142 239 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 239 N C 1.811 177.269 175.510 -0.086 0.000 1.023 239 N CA 1.364 54.356 53.050 -0.097 0.000 0.852 239 N CB -0.484 37.957 38.487 -0.077 0.000 0.998 239 N HN 0.078 nan 8.380 nan 0.000 0.424 240 T N 1.588 116.092 114.554 -0.084 0.000 2.821 240 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 240 T C 1.897 176.556 174.700 -0.069 0.000 1.046 240 T CA 0.776 62.836 62.100 -0.066 0.000 1.139 240 T CB -0.086 68.745 68.868 -0.062 0.000 0.871 240 T HN 0.242 nan 8.240 nan 0.000 0.454 241 M N 0.976 120.505 119.600 -0.118 0.000 2.065 241 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 241 M C 2.432 178.696 176.300 -0.060 0.000 1.069 241 M CA 1.758 56.976 55.300 -0.136 0.000 1.110 241 M CB -0.149 32.267 32.600 -0.308 0.000 1.328 241 M HN 0.061 nan 8.290 nan 0.000 0.405 242 R N -0.092 120.320 120.500 -0.147 0.000 2.083 242 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 242 R C 2.253 178.600 176.300 0.079 0.000 1.137 242 R CA 2.136 58.232 56.100 -0.007 0.000 0.951 242 R CB -0.521 29.740 30.300 -0.065 0.000 0.851 242 R HN 0.586 nan 8.270 nan 0.000 0.434 243 E N 0.687 120.898 120.200 0.018 0.000 2.110 243 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 243 E C 2.001 178.624 176.600 0.038 0.000 0.988 243 E CA 0.904 57.316 56.400 0.020 0.000 0.804 243 E CB 0.018 29.712 29.700 -0.010 0.000 0.745 243 E HN 0.276 nan 8.360 nan 0.000 0.458 244 L N 0.247 121.498 121.223 0.046 0.000 2.046 244 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 244 L C 2.587 179.516 176.870 0.099 0.000 1.077 244 L CA 1.187 56.061 54.840 0.056 0.000 0.747 244 L CB -0.394 41.695 42.059 0.050 0.000 0.896 244 L HN 0.187 nan 8.230 nan 0.000 0.432 245 A N -0.686 122.240 122.820 0.176 0.000 1.902 245 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 245 A C 2.290 179.928 177.584 0.090 0.000 1.181 245 A CA 1.837 53.990 52.037 0.193 0.000 0.623 245 A CB -0.690 18.514 19.000 0.340 0.000 0.818 245 A HN 0.198 nan 8.150 nan 0.000 0.443 246 V N -0.419 119.542 119.914 0.079 0.000 2.346 246 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 246 V C 2.465 178.570 176.094 0.018 0.000 1.037 246 V CA 1.978 64.301 62.300 0.039 0.000 1.029 246 V CB -0.658 31.189 31.823 0.039 0.000 0.663 246 V HN 0.516 nan 8.190 nan 0.000 0.454 247 R N -0.479 120.031 120.500 0.017 0.000 2.254 247 R HA 0.122 4.462 4.340 -0.000 0.000 0.195 247 R C 1.480 177.778 176.300 -0.005 0.000 0.957 247 R CA 0.454 56.555 56.100 0.001 0.000 1.024 247 R CB 0.260 30.556 30.300 -0.006 0.000 0.952 247 R HN 0.456 nan 8.270 nan 0.000 0.484 248 E N -0.907 119.296 120.200 0.006 0.000 2.571 248 E HA 0.128 4.478 4.350 -0.000 0.000 0.222 248 E C 0.830 177.436 176.600 0.011 0.000 0.904 248 E CA 0.562 56.961 56.400 -0.001 0.000 1.157 248 E CB 1.506 31.202 29.700 -0.006 0.000 1.158 248 E HN 0.341 nan 8.360 nan 0.000 0.540 249 G N 2.224 111.041 108.800 0.027 0.000 2.148 249 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 249 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 249 G C 0.250 175.192 174.900 0.070 0.000 0.981 249 G CA 0.148 45.267 45.100 0.032 0.000 0.670 249 G HN 0.168 nan 8.290 nan 0.000 0.528 250 I N 0.770 121.393 120.570 0.088 0.000 2.301 250 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 250 I C -0.144 176.098 176.117 0.208 0.000 1.046 250 I CA -1.196 60.172 61.300 0.114 0.000 1.282 250 I CB 0.416 38.457 38.000 0.068 0.000 1.409 250 I HN 0.075 nan 8.210 nan 0.000 0.484 251 F N 8.816 128.780 119.950 0.024 0.000 2.293 251 F HA 0.471 4.998 4.527 -0.000 0.000 0.370 251 F C 0.219 176.050 175.800 0.052 0.000 1.090 251 F CA -1.116 56.899 58.000 0.024 0.000 1.133 251 F CB 0.441 39.410 39.000 -0.052 0.000 1.360 251 F HN 0.613 nan 8.300 nan 0.000 0.489 252 C N 2.480 121.681 119.300 -0.164 0.000 3.259 252 C HA 1.008 5.468 4.460 -0.000 0.000 0.328 252 C C 0.641 175.438 174.990 -0.321 0.000 1.425 252 C CA -0.355 58.529 59.018 -0.223 0.000 1.465 252 C CB 1.183 28.866 27.740 -0.095 0.000 1.890 252 C HN 0.954 nan 8.230 nan 0.000 0.450 253 G N 0.066 108.584 108.800 -0.471 0.000 2.543 253 G HA2 0.470 4.430 3.960 -0.000 0.000 0.290 253 G HA3 0.470 4.430 3.960 -0.000 0.000 0.290 253 G C 0.642 175.148 174.900 -0.658 0.000 1.310 253 G CA 0.077 44.518 45.100 -1.097 0.000 1.025 253 G HN 1.097 nan 8.290 nan 0.000 0.502 254 V N 0.654 120.160 119.914 -0.681 0.000 2.453 254 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 254 V C 3.194 179.176 176.094 -0.186 0.000 1.048 254 V CA 2.351 64.457 62.300 -0.323 0.000 1.049 254 V CB -0.546 31.169 31.823 -0.181 0.000 0.672 254 V HN 0.827 nan 8.190 nan 0.000 0.457 255 S N 0.318 115.936 115.700 -0.137 0.000 2.382 255 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 255 S C 2.033 176.581 174.600 -0.087 0.000 1.027 255 S CA 1.684 59.838 58.200 -0.076 0.000 0.991 255 S CB -0.572 62.612 63.200 -0.027 0.000 0.823 255 S HN 0.521 nan 8.310 nan 0.000 0.469 256 S N 1.885 117.517 115.700 -0.113 0.000 2.368 256 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 256 S C 2.172 176.718 174.600 -0.091 0.000 1.029 256 S CA 0.997 59.141 58.200 -0.093 0.000 0.988 256 S CB -1.207 61.934 63.200 -0.098 0.000 0.838 256 S HN 0.761 nan 8.310 nan 0.000 0.462 257 G N 1.544 110.272 108.800 -0.120 0.000 2.446 257 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 257 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 257 G C 1.461 176.313 174.900 -0.081 0.000 1.168 257 G CA 0.987 46.024 45.100 -0.104 0.000 0.771 257 G HN 0.560 nan 8.290 nan 0.000 0.551 258 G N 1.173 109.925 108.800 -0.080 0.000 2.446 258 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 258 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 258 G C 2.089 176.955 174.900 -0.056 0.000 1.168 258 G CA 1.650 46.715 45.100 -0.060 0.000 0.771 258 G HN 0.680 nan 8.290 nan 0.000 0.551 259 A N 0.022 122.803 122.820 -0.065 0.000 1.892 259 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 259 A C 2.608 180.154 177.584 -0.063 0.000 1.188 259 A CA 2.132 54.126 52.037 -0.072 0.000 0.631 259 A CB -0.720 18.231 19.000 -0.081 0.000 0.822 259 A HN 0.308 nan 8.150 nan 0.000 0.447 260 V N -0.450 119.431 119.914 -0.055 0.000 2.453 260 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 260 V C 3.002 179.070 176.094 -0.043 0.000 1.048 260 V CA 1.555 63.828 62.300 -0.046 0.000 1.049 260 V CB -1.109 30.689 31.823 -0.041 0.000 0.672 260 V HN 0.632 nan 8.190 nan 0.000 0.457 261 A N 0.849 123.642 122.820 -0.045 0.000 1.865 261 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 261 A C 2.436 180.000 177.584 -0.033 0.000 1.191 261 A CA 2.160 54.175 52.037 -0.038 0.000 0.623 261 A CB -1.327 17.651 19.000 -0.036 0.000 0.826 261 A HN 0.511 nan 8.150 nan 0.000 0.444 262 G N -0.733 108.047 108.800 -0.033 0.000 2.418 262 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 262 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 262 G C 1.719 176.601 174.900 -0.030 0.000 1.158 262 G CA 1.461 46.544 45.100 -0.027 0.000 0.771 262 G HN 0.868 nan 8.290 nan 0.000 0.545 263 A N 0.003 122.800 122.820 -0.039 0.000 2.015 263 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 263 A C 2.288 179.848 177.584 -0.039 0.000 1.163 263 A CA 1.144 53.159 52.037 -0.037 0.000 0.646 263 A CB -0.255 18.725 19.000 -0.033 0.000 0.806 263 A HN 0.303 nan 8.150 nan 0.000 0.448 264 L N -0.077 121.123 121.223 -0.038 0.000 2.109 264 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 264 L C 2.592 179.439 176.870 -0.038 0.000 1.086 264 L CA 1.503 56.319 54.840 -0.039 0.000 0.760 264 L CB -0.710 41.328 42.059 -0.037 0.000 0.910 264 L HN 0.377 nan 8.230 nan 0.000 0.437 265 R N -1.374 119.107 120.500 -0.033 0.000 2.075 265 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 265 R C 2.116 178.393 176.300 -0.038 0.000 1.126 265 R CA 1.246 57.330 56.100 -0.028 0.000 0.963 265 R CB -0.840 29.450 30.300 -0.016 0.000 0.858 265 R HN 0.198 nan 8.270 nan 0.000 0.435 266 V N 1.581 121.465 119.914 -0.050 0.000 2.407 266 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 266 V C 2.497 178.503 176.094 -0.147 0.000 1.055 266 V CA 1.990 64.234 62.300 -0.093 0.000 1.049 266 V CB -0.630 31.136 31.823 -0.095 0.000 0.662 266 V HN 0.402 nan 8.190 nan 0.000 0.455 267 A N -0.857 121.899 122.820 -0.107 0.000 1.970 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 267 A C 2.288 179.833 177.584 -0.064 0.000 1.170 267 A CA 1.372 53.353 52.037 -0.094 0.000 0.645 267 A CB -0.334 18.631 19.000 -0.060 0.000 0.816 267 A HN 0.492 nan 8.150 nan 0.000 0.447 268 K N -0.235 120.136 120.400 -0.049 0.000 2.032 268 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 268 K C 1.971 178.553 176.600 -0.030 0.000 1.048 268 K CA 1.367 57.634 56.287 -0.033 0.000 0.927 268 K CB -0.267 32.217 32.500 -0.025 0.000 0.712 268 K HN 0.423 nan 8.250 nan 0.000 0.441 269 A N 0.822 123.620 122.820 -0.036 0.000 2.235 269 A HA -0.004 4.316 4.320 -0.000 0.000 0.208 269 A C 0.168 177.739 177.584 -0.021 0.000 1.172 269 A CA 0.464 52.488 52.037 -0.021 0.000 0.786 269 A CB 0.010 19.003 19.000 -0.011 0.000 0.804 269 A HN 0.275 nan 8.150 nan 0.000 0.479 270 N N -0.333 118.338 118.700 -0.048 0.000 2.725 270 N HA 0.162 4.902 4.740 -0.000 0.000 0.248 270 N C -2.626 172.874 175.510 -0.017 0.000 1.402 270 N CA -0.905 52.124 53.050 -0.035 0.000 0.766 270 N CB 1.329 39.740 38.487 -0.125 0.000 1.223 270 N HN -0.074 nan 8.380 nan 0.000 0.515 271 P HA -0.131 nan 4.420 nan 0.000 0.219 271 P C -0.021 177.293 177.300 0.023 0.000 1.145 271 P CA 1.619 64.725 63.100 0.010 0.000 0.813 271 P CB 0.313 32.022 31.700 0.014 0.000 0.771 272 D N -2.226 118.199 120.400 0.041 0.000 2.720 272 D HA 0.286 4.926 4.640 -0.000 0.000 0.285 272 D C -0.038 176.310 176.300 0.079 0.000 1.359 272 D CA -0.247 53.785 54.000 0.054 0.000 0.818 272 D CB -0.055 40.776 40.800 0.052 0.000 1.108 272 D HN 0.006 nan 8.370 nan 0.000 0.474 273 A N 0.147 123.009 122.820 0.070 0.000 2.407 273 A HA 0.416 4.736 4.320 -0.000 0.000 0.248 273 A C 0.132 177.796 177.584 0.132 0.000 1.082 273 A CA -0.097 52.004 52.037 0.107 0.000 0.785 273 A CB 0.635 19.605 19.000 -0.049 0.000 1.020 273 A HN 0.117 nan 8.150 nan 0.000 0.489 274 V N 3.872 123.902 119.914 0.192 0.000 2.293 274 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 274 V C -0.378 175.865 176.094 0.248 0.000 1.021 274 V CA -0.333 62.096 62.300 0.216 0.000 0.815 274 V CB 0.974 32.891 31.823 0.157 0.000 1.025 274 V HN 0.613 nan 8.190 nan 0.000 0.448 275 V N 5.964 126.022 119.914 0.239 0.000 2.394 275 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 275 V C 0.050 176.289 176.094 0.241 0.000 1.031 275 V CA -0.710 61.717 62.300 0.212 0.000 0.881 275 V CB 1.765 33.647 31.823 0.098 0.000 0.982 275 V HN 0.656 nan 8.190 nan 0.000 0.451 276 V N 2.170 122.223 119.914 0.232 0.000 2.513 276 V HA 1.012 5.132 4.120 -0.000 0.000 0.299 276 V C 0.046 176.163 176.094 0.038 0.000 1.035 276 V CA -0.529 61.901 62.300 0.216 0.000 0.889 276 V CB 1.373 33.366 31.823 0.282 0.000 0.988 276 V HN 1.115 nan 8.190 nan 0.000 0.440 277 A N 5.985 128.811 122.820 0.011 0.000 2.355 277 A HA 0.828 5.148 4.320 -0.000 0.000 0.317 277 A C -0.457 177.085 177.584 -0.070 0.000 1.094 277 A CA -0.831 51.136 52.037 -0.116 0.000 0.764 277 A CB 1.164 20.123 19.000 -0.068 0.000 1.230 277 A HN 0.819 nan 8.150 nan 0.000 0.448 278 I N 3.423 123.910 120.570 -0.139 0.000 2.452 278 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 278 I C -0.230 175.876 176.117 -0.019 0.000 1.079 278 I CA -0.153 61.129 61.300 -0.029 0.000 1.387 278 I CB 0.592 38.578 38.000 -0.024 0.000 1.404 278 I HN 0.359 nan 8.210 nan 0.000 0.522 279 I N 6.892 127.471 120.570 0.015 0.000 2.291 279 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 279 I C 1.105 177.234 176.117 0.020 0.000 1.050 279 I CA -0.161 61.143 61.300 0.006 0.000 1.245 279 I CB 0.901 38.911 38.000 0.016 0.000 1.405 279 I HN 0.665 nan 8.210 nan 0.000 0.478 280 C N 3.930 123.237 119.300 0.012 0.000 2.450 280 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 280 C C 0.838 175.861 174.990 0.054 0.000 1.335 280 C CA 0.387 59.428 59.018 0.039 0.000 1.749 280 C CB -1.071 26.694 27.740 0.042 0.000 1.963 280 C HN 0.891 nan 8.230 nan 0.000 0.501 281 D N -1.810 118.616 120.400 0.043 0.000 2.639 281 D HA 0.289 4.929 4.640 -0.000 0.000 0.271 281 D C -0.877 175.430 176.300 0.012 0.000 1.254 281 D CA -0.754 53.284 54.000 0.063 0.000 0.810 281 D CB 0.453 41.337 40.800 0.140 0.000 1.351 281 D HN 0.008 nan 8.370 nan 0.000 0.427 282 R N -0.605 119.901 120.500 0.011 0.000 2.649 282 R HA 0.572 4.912 4.340 -0.000 0.000 0.270 282 R C 1.218 177.395 176.300 -0.205 0.000 1.105 282 R CA -0.243 55.803 56.100 -0.090 0.000 1.193 282 R CB 0.218 30.511 30.300 -0.011 0.000 1.120 282 R HN 0.711 nan 8.270 nan 0.000 0.561 283 G N -0.013 108.319 108.800 -0.780 0.000 2.880 283 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.209 283 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.209 283 G C 0.466 175.127 174.900 -0.399 0.000 1.157 283 G CA 0.064 44.565 45.100 -0.999 0.000 0.779 283 G HN 0.556 nan 8.290 nan 0.000 0.539 284 D N 0.744 121.052 120.400 -0.153 0.000 2.133 284 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 284 D C 2.369 178.736 176.300 0.111 0.000 0.997 284 D CA 0.791 54.874 54.000 0.139 0.000 0.840 284 D CB 0.003 40.890 40.800 0.145 0.000 0.947 284 D HN 0.211 nan 8.370 nan 0.000 0.452 285 R N -0.658 119.874 120.500 0.053 0.000 2.313 285 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 285 R C 0.803 176.984 176.300 -0.199 0.000 0.958 285 R CA 0.249 56.297 56.100 -0.086 0.000 1.047 285 R CB 0.125 30.321 30.300 -0.173 0.000 0.955 285 R HN 0.378 nan 8.270 nan 0.000 0.481 286 Y N -0.434 119.899 120.300 0.055 0.000 2.507 286 Y HA 0.103 4.653 4.550 -0.000 0.000 0.263 286 Y C 1.944 177.958 175.900 0.189 0.000 1.093 286 Y CA -0.036 58.135 58.100 0.119 0.000 1.285 286 Y CB 0.072 38.633 38.460 0.169 0.000 1.115 286 Y HN -0.076 nan 8.280 nan 0.000 0.533 287 L N -0.121 121.291 121.223 0.316 0.000 2.013 287 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 287 L C 2.456 179.438 176.870 0.187 0.000 1.073 287 L CA 2.065 57.066 54.840 0.267 0.000 0.753 287 L CB -0.668 41.496 42.059 0.175 0.000 0.890 287 L HN 0.315 nan 8.230 nan 0.000 0.432 288 S N -1.798 113.975 115.700 0.121 0.000 2.555 288 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 288 S C 1.731 176.378 174.600 0.077 0.000 0.978 288 S CA 0.957 59.205 58.200 0.079 0.000 0.934 288 S CB -0.607 62.619 63.200 0.043 0.000 0.766 288 S HN 0.593 nan 8.310 nan 0.000 0.533 289 T N -3.284 111.333 114.554 0.106 0.000 3.081 289 T HA 0.452 4.802 4.350 -0.000 0.000 0.250 289 T C 1.661 176.421 174.700 0.100 0.000 1.100 289 T CA 0.750 62.903 62.100 0.089 0.000 1.038 289 T CB -0.390 68.534 68.868 0.092 0.000 0.962 289 T HN 1.165 nan 8.240 nan 0.000 0.516 290 G N 1.056 109.937 108.800 0.135 0.000 2.179 290 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 290 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 290 G C 1.057 176.030 174.900 0.122 0.000 0.977 290 G CA 0.645 45.818 45.100 0.123 0.000 0.641 290 G HN 1.296 nan 8.290 nan 0.000 0.533 291 V N -2.757 117.232 119.914 0.125 0.000 2.720 291 V HA 0.294 4.414 4.120 -0.000 0.000 0.256 291 V C 1.675 177.716 176.094 -0.088 0.000 1.082 291 V CA 1.391 63.694 62.300 0.004 0.000 1.101 291 V CB -0.797 30.994 31.823 -0.054 0.000 0.693 291 V HN 0.266 nan 8.190 nan 0.000 0.479 292 F N 0.000 119.999 119.950 0.082 0.000 2.286 292 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 292 F CA 0.000 58.050 58.000 0.084 0.000 1.383 292 F CB 0.000 39.087 39.000 0.145 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574