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 3cky_1_C DATA FIRST_RESID 5 DATA SEQUENCE IKIGFIGLGA MGKPMAINLL KEGVTVYAFD LMEANVAAVV AQGAQACENN DATA SEQUENCE QKVAAASDII FTSLPNAGIV ETVMNGPGGV LSACKAGTVI VDMSSVSPSS DATA SEQUENCE TLKMAKVAAE KGIDYVDAPV SGGTKGAEAG TLTIMVGASE AVFEKIQPVL DATA SEQUENCE SVIGKDIYHV GDTGAGDAVK IVNNLLLGCN MASLAEALVL GVKCGLKPET DATA SEQUENCE MQEIIGKSSG RSYAMEAKME KFIMSGDFAG GFAMDLQHKD LGLALEAGKE DATA SEQUENCE GNVPLPMTAM ATQIFEGGRA MGLGREDMSA VIKVWEQMTG VSVSGG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.156 176.117 0.066 0.000 1.063 5 I CA 0.000 61.322 61.300 0.038 0.000 1.566 5 I CB 0.000 38.015 38.000 0.025 0.000 1.214 6 K N 6.923 127.379 120.400 0.094 0.000 2.389 6 K HA 0.632 4.952 4.320 0.000 0.000 0.261 6 K C -0.933 175.766 176.600 0.165 0.000 1.014 6 K CA -0.371 56.026 56.287 0.183 0.000 0.920 6 K CB 1.303 33.960 32.500 0.262 0.000 1.149 6 K HN 0.412 nan 8.250 nan 0.000 0.444 7 I N 1.924 122.603 120.570 0.181 0.000 2.392 7 I HA 0.518 4.689 4.170 0.000 0.000 0.295 7 I C 0.789 177.046 176.117 0.233 0.000 0.985 7 I CA -0.888 60.510 61.300 0.164 0.000 1.221 7 I CB 1.321 39.440 38.000 0.197 0.000 1.366 7 I HN 0.604 nan 8.210 nan 0.000 0.467 8 G N 4.739 113.601 108.800 0.103 0.000 2.482 8 G HA2 0.708 4.668 3.960 0.000 0.000 0.317 8 G HA3 0.708 4.668 3.960 0.000 0.000 0.317 8 G C -1.718 173.160 174.900 -0.037 0.000 1.241 8 G CA -0.301 44.892 45.100 0.155 0.000 0.967 8 G HN 0.256 nan 8.290 nan 0.000 0.482 9 F N 1.734 121.809 119.950 0.208 0.000 2.500 9 F HA 0.352 4.879 4.527 0.000 0.000 0.349 9 F C -0.157 175.744 175.800 0.169 0.000 1.127 9 F CA -0.925 57.188 58.000 0.187 0.000 0.998 9 F CB 2.006 41.084 39.000 0.130 0.000 1.237 9 F HN 0.095 nan 8.300 nan 0.000 0.439 10 I N 3.860 124.593 120.570 0.271 0.000 2.311 10 I HA 0.418 4.588 4.170 0.000 0.000 0.297 10 I C 0.715 176.973 176.117 0.234 0.000 1.131 10 I CA -0.354 61.093 61.300 0.245 0.000 1.289 10 I CB -0.488 37.612 38.000 0.166 0.000 1.446 10 I HN 0.700 nan 8.210 nan 0.000 0.524 11 G N 5.454 114.378 108.800 0.208 0.000 2.721 11 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 11 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 11 G C -1.034 173.939 174.900 0.121 0.000 1.236 11 G CA -0.885 44.283 45.100 0.114 0.000 0.786 11 G HN 0.563 nan 8.290 nan 0.000 0.616 12 L N 2.604 123.839 121.223 0.020 0.000 2.472 12 L HA 0.633 4.974 4.340 0.000 0.000 0.256 12 L C 1.116 177.956 176.870 -0.050 0.000 1.560 12 L CA 0.885 55.701 54.840 -0.041 0.000 0.805 12 L CB 0.463 42.461 42.059 -0.102 0.000 1.017 12 L HN 1.376 nan 8.230 nan 0.000 0.519 13 G N 0.065 108.858 108.800 -0.012 0.000 2.514 13 G HA2 0.373 4.333 3.960 0.000 0.000 0.245 13 G HA3 0.373 4.333 3.960 0.000 0.000 0.245 13 G C 1.022 175.908 174.900 -0.024 0.000 1.488 13 G CA 0.177 45.271 45.100 -0.011 0.000 1.063 13 G HN 0.534 nan 8.290 nan 0.000 0.557 14 A N -1.379 121.436 122.820 -0.007 0.000 1.972 14 A HA -0.000 4.320 4.320 0.000 0.000 0.219 14 A C 2.367 179.945 177.584 -0.010 0.000 1.169 14 A CA 1.880 53.913 52.037 -0.008 0.000 0.635 14 A CB -0.291 18.715 19.000 0.009 0.000 0.810 14 A HN 0.402 nan 8.150 nan 0.000 0.446 15 M N -1.193 118.409 119.600 0.004 0.000 2.299 15 M HA 0.060 4.540 4.480 0.000 0.000 0.264 15 M C 2.398 178.683 176.300 -0.025 0.000 1.095 15 M CA 1.360 56.664 55.300 0.006 0.000 1.165 15 M CB -1.832 30.794 32.600 0.042 0.000 1.349 15 M HN 0.411 nan 8.290 nan 0.000 0.446 16 G N 0.950 109.741 108.800 -0.015 0.000 2.440 16 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 16 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 16 G C 1.831 176.542 174.900 -0.314 0.000 1.154 16 G CA 0.808 45.863 45.100 -0.074 0.000 0.767 16 G HN 0.377 nan 8.290 nan 0.000 0.552 17 K N 0.549 120.819 120.400 -0.217 0.000 1.987 17 K HA -0.124 4.196 4.320 0.000 0.000 0.216 17 K C 0.212 176.674 176.600 -0.231 0.000 1.051 17 K CA 1.927 58.076 56.287 -0.229 0.000 0.942 17 K CB -0.824 31.595 32.500 -0.135 0.000 0.722 17 K HN 0.279 nan 8.250 nan 0.000 0.444 18 P HA -0.150 nan 4.420 nan 0.000 0.218 18 P C 1.432 178.646 177.300 -0.143 0.000 1.149 18 P CA 1.543 64.570 63.100 -0.123 0.000 0.817 18 P CB -0.113 31.543 31.700 -0.074 0.000 0.785 19 M N -0.266 119.233 119.600 -0.170 0.000 2.086 19 M HA -0.123 4.357 4.480 0.000 0.000 0.261 19 M C 2.403 178.583 176.300 -0.200 0.000 1.067 19 M CA 2.198 57.406 55.300 -0.154 0.000 1.116 19 M CB -1.024 31.513 32.600 -0.106 0.000 1.348 19 M HN -0.082 nan 8.290 nan 0.000 0.407 20 A N 0.617 123.133 122.820 -0.505 0.000 1.908 20 A HA -0.154 4.167 4.320 0.000 0.000 0.218 20 A C 2.068 179.520 177.584 -0.220 0.000 1.181 20 A CA 1.550 53.263 52.037 -0.539 0.000 0.627 20 A CB -0.948 17.489 19.000 -0.939 0.000 0.818 20 A HN 0.464 nan 8.150 nan 0.000 0.445 21 I N 0.001 120.451 120.570 -0.201 0.000 2.226 21 I HA -0.266 3.904 4.170 0.000 0.000 0.245 21 I C 2.115 178.184 176.117 -0.080 0.000 1.100 21 I CA 1.206 62.433 61.300 -0.121 0.000 1.374 21 I CB -0.460 37.476 38.000 -0.108 0.000 1.057 21 I HN 0.309 nan 8.210 nan 0.000 0.413 22 N N 0.890 119.544 118.700 -0.077 0.000 2.166 22 N HA -0.134 4.607 4.740 0.000 0.000 0.186 22 N C 1.946 177.436 175.510 -0.033 0.000 1.019 22 N CA 1.273 54.293 53.050 -0.050 0.000 0.856 22 N CB -0.384 38.073 38.487 -0.049 0.000 0.993 22 N HN 0.320 nan 8.380 nan 0.000 0.426 23 L N 0.540 121.748 121.223 -0.024 0.000 2.046 23 L HA -0.091 4.249 4.340 0.000 0.000 0.208 23 L C 2.194 179.065 176.870 0.000 0.000 1.077 23 L CA 0.737 55.583 54.840 0.010 0.000 0.747 23 L CB -0.352 41.752 42.059 0.074 0.000 0.896 23 L HN 0.119 nan 8.230 nan 0.000 0.432 24 L N -0.502 120.709 121.223 -0.020 0.000 2.141 24 L HA -0.201 4.139 4.340 0.000 0.000 0.209 24 L C 2.535 179.388 176.870 -0.028 0.000 1.094 24 L CA 1.179 56.001 54.840 -0.029 0.000 0.763 24 L CB -0.442 41.588 42.059 -0.048 0.000 0.908 24 L HN 0.214 nan 8.230 nan 0.000 0.437 25 K N -0.159 120.223 120.400 -0.029 0.000 2.283 25 K HA -0.116 4.204 4.320 0.000 0.000 0.202 25 K C 1.284 177.873 176.600 -0.019 0.000 1.048 25 K CA 0.744 57.016 56.287 -0.025 0.000 0.948 25 K CB 0.023 32.507 32.500 -0.027 0.000 0.742 25 K HN 0.280 nan 8.250 nan 0.000 0.458 26 E N -0.212 119.979 120.200 -0.015 0.000 2.465 26 E HA 0.038 4.388 4.350 0.000 0.000 0.191 26 E C 0.874 177.469 176.600 -0.009 0.000 1.053 26 E CA 0.234 56.627 56.400 -0.011 0.000 0.869 26 E CB 0.516 30.212 29.700 -0.007 0.000 0.977 26 E HN 0.445 nan 8.360 nan 0.000 0.483 27 G N 1.754 110.546 108.800 -0.013 0.000 2.160 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 27 G C 0.541 175.433 174.900 -0.012 0.000 1.008 27 G CA 0.558 45.650 45.100 -0.015 0.000 0.724 27 G HN 0.331 nan 8.290 nan 0.000 0.514 28 V N -1.322 118.589 119.914 -0.005 0.000 2.649 28 V HA 0.759 4.879 4.120 0.000 0.000 0.292 28 V C 0.696 176.782 176.094 -0.013 0.000 1.055 28 V CA 0.153 62.455 62.300 0.004 0.000 1.023 28 V CB 1.321 33.161 31.823 0.029 0.000 0.992 28 V HN 0.383 nan 8.190 nan 0.000 0.480 29 T N 5.380 119.917 114.554 -0.029 0.000 2.799 29 T HA 0.417 4.767 4.350 0.000 0.000 0.296 29 T C -0.095 174.537 174.700 -0.113 0.000 0.947 29 T CA 0.027 62.062 62.100 -0.109 0.000 1.141 29 T CB 0.612 69.406 68.868 -0.123 0.000 0.891 29 T HN 0.744 nan 8.240 nan 0.000 0.533 30 V N 5.187 125.002 119.914 -0.165 0.000 2.407 30 V HA 0.363 4.483 4.120 0.000 0.000 0.291 30 V C -0.848 175.164 176.094 -0.135 0.000 1.018 30 V CA -1.037 61.252 62.300 -0.018 0.000 0.842 30 V CB 0.636 32.522 31.823 0.104 0.000 0.996 30 V HN 0.770 nan 8.190 nan 0.000 0.426 31 Y N 2.597 122.999 120.300 0.170 0.000 2.335 31 Y HA 0.790 5.340 4.550 -0.000 0.000 0.323 31 Y C 0.525 176.563 175.900 0.229 0.000 1.224 31 Y CA -0.397 57.796 58.100 0.155 0.000 1.241 31 Y CB 1.733 40.261 38.460 0.114 0.000 1.235 31 Y HN 0.739 nan 8.280 nan 0.000 0.492 32 A N 2.669 125.702 122.820 0.354 0.000 2.566 32 A HA 0.693 5.013 4.320 0.000 0.000 0.297 32 A C -2.228 175.544 177.584 0.315 0.000 1.059 32 A CA -0.568 51.657 52.037 0.312 0.000 0.691 32 A CB 1.074 20.184 19.000 0.183 0.000 1.282 32 A HN 0.604 nan 8.150 nan 0.000 0.401 33 F N 1.709 121.744 119.950 0.142 0.000 2.578 33 F HA 0.725 5.252 4.527 -0.000 0.000 0.311 33 F C -1.146 174.706 175.800 0.086 0.000 1.094 33 F CA -0.471 57.587 58.000 0.095 0.000 0.923 33 F CB 1.815 40.865 39.000 0.083 0.000 1.230 33 F HN 0.666 nan 8.300 nan 0.000 0.450 34 D N 3.915 123.711 120.400 -1.006 0.000 2.552 34 D HA 0.242 4.883 4.640 0.000 0.000 0.239 34 D C 0.452 176.160 176.300 -0.986 0.000 1.139 34 D CA -0.417 53.153 54.000 -0.717 0.000 0.914 34 D CB 2.296 42.900 40.800 -0.327 0.000 1.461 34 D HN 0.541 nan 8.370 nan 0.000 0.462 35 L N 0.806 121.766 121.223 -0.439 0.000 2.127 35 L HA -0.007 4.333 4.340 0.000 0.000 0.211 35 L C 1.145 177.904 176.870 -0.185 0.000 1.089 35 L CA 1.623 56.330 54.840 -0.222 0.000 0.757 35 L CB -0.629 41.386 42.059 -0.073 0.000 0.899 35 L HN 0.422 nan 8.230 nan 0.000 0.434 36 M N -2.309 117.173 119.600 -0.197 0.000 2.777 36 M HA 0.230 4.711 4.480 0.000 0.000 0.307 36 M C 1.258 177.480 176.300 -0.129 0.000 1.228 36 M CA -0.505 54.723 55.300 -0.120 0.000 0.871 36 M CB 1.633 34.186 32.600 -0.079 0.000 1.721 36 M HN -0.194 nan 8.290 nan 0.000 0.487 37 E N 0.778 120.936 120.200 -0.071 0.000 2.016 37 E HA -0.107 4.243 4.350 0.000 0.000 0.190 37 E C 1.909 178.477 176.600 -0.054 0.000 0.985 37 E CA 1.631 58.001 56.400 -0.050 0.000 0.802 37 E CB -0.297 29.390 29.700 -0.021 0.000 0.762 37 E HN 0.834 nan 8.360 nan 0.000 0.448 38 A N 1.972 124.763 122.820 -0.048 0.000 2.019 38 A HA -0.201 4.119 4.320 0.000 0.000 0.219 38 A C 1.846 179.397 177.584 -0.054 0.000 1.164 38 A CA 1.501 53.513 52.037 -0.042 0.000 0.644 38 A CB -0.485 18.494 19.000 -0.036 0.000 0.805 38 A HN 0.140 nan 8.150 nan 0.000 0.449 39 N N 0.142 118.799 118.700 -0.072 0.000 2.142 39 N HA -0.103 4.638 4.740 0.000 0.000 0.186 39 N C 1.636 177.094 175.510 -0.085 0.000 1.023 39 N CA 1.552 54.552 53.050 -0.083 0.000 0.852 39 N CB -0.633 37.795 38.487 -0.098 0.000 0.998 39 N HN 0.268 nan 8.380 nan 0.000 0.424 40 V N 1.425 121.289 119.914 -0.084 0.000 2.343 40 V HA -0.180 3.940 4.120 0.000 0.000 0.247 40 V C 2.387 178.458 176.094 -0.038 0.000 1.051 40 V CA 1.790 64.056 62.300 -0.056 0.000 1.036 40 V CB -1.069 30.731 31.823 -0.037 0.000 0.654 40 V HN 0.299 nan 8.190 nan 0.000 0.451 41 A N 0.085 122.884 122.820 -0.034 0.000 1.933 41 A HA -0.129 4.191 4.320 0.000 0.000 0.218 41 A C 2.452 180.014 177.584 -0.035 0.000 1.175 41 A CA 2.101 54.122 52.037 -0.026 0.000 0.628 41 A CB -0.803 18.184 19.000 -0.022 0.000 0.814 41 A HN 0.579 nan 8.150 nan 0.000 0.444 42 A N -0.069 122.722 122.820 -0.047 0.000 1.883 42 A HA -0.082 4.238 4.320 0.000 0.000 0.217 42 A C 2.344 179.890 177.584 -0.063 0.000 1.186 42 A CA 2.615 54.619 52.037 -0.054 0.000 0.624 42 A CB -1.231 17.731 19.000 -0.063 0.000 0.822 42 A HN 1.194 nan 8.150 nan 0.000 0.444 43 V N -3.135 116.733 119.914 -0.077 0.000 2.649 43 V HA -0.033 4.087 4.120 0.000 0.000 0.248 43 V C 2.140 178.197 176.094 -0.063 0.000 1.054 43 V CA 1.575 63.821 62.300 -0.090 0.000 1.073 43 V CB -0.737 31.006 31.823 -0.133 0.000 0.699 43 V HN 0.229 nan 8.190 nan 0.000 0.463 44 V N 1.172 121.061 119.914 -0.043 0.000 2.594 44 V HA -0.082 4.039 4.120 0.000 0.000 0.253 44 V C 2.822 178.899 176.094 -0.028 0.000 1.069 44 V CA 2.084 64.368 62.300 -0.027 0.000 1.082 44 V CB -0.485 31.333 31.823 -0.008 0.000 0.680 44 V HN 0.662 nan 8.190 nan 0.000 0.469 45 A N -1.104 121.697 122.820 -0.031 0.000 1.969 45 A HA -0.191 4.129 4.320 0.000 0.000 0.218 45 A C 1.962 179.526 177.584 -0.033 0.000 1.169 45 A CA 1.618 53.638 52.037 -0.029 0.000 0.635 45 A CB -0.364 18.619 19.000 -0.029 0.000 0.810 45 A HN 0.575 nan 8.150 nan 0.000 0.445 46 Q N -1.677 118.097 119.800 -0.043 0.000 2.403 46 Q HA 0.300 4.640 4.340 0.000 0.000 0.203 46 Q C 1.063 177.036 176.000 -0.045 0.000 0.932 46 Q CA 0.875 56.651 55.803 -0.046 0.000 0.945 46 Q CB 0.406 29.110 28.738 -0.058 0.000 1.045 46 Q HN 0.902 nan 8.270 nan 0.000 0.511 47 G N -1.637 107.137 108.800 -0.044 0.000 2.183 47 G HA2 -0.111 3.849 3.960 0.000 0.000 0.168 47 G HA3 -0.111 3.849 3.960 0.000 0.000 0.168 47 G C 0.137 175.001 174.900 -0.060 0.000 1.008 47 G CA -0.257 44.815 45.100 -0.046 0.000 0.677 47 G HN 0.494 nan 8.290 nan 0.000 0.498 48 A N 0.094 122.879 122.820 -0.057 0.000 2.407 48 A HA 0.655 4.975 4.320 0.000 0.000 0.248 48 A C 0.486 178.041 177.584 -0.048 0.000 1.082 48 A CA 0.265 52.266 52.037 -0.060 0.000 0.785 48 A CB 0.330 19.303 19.000 -0.045 0.000 1.020 48 A HN 0.417 nan 8.150 nan 0.000 0.489 49 Q N 0.888 120.644 119.800 -0.074 0.000 2.360 49 Q HA 0.468 4.808 4.340 0.000 0.000 0.254 49 Q C 0.037 176.108 176.000 0.118 0.000 0.975 49 Q CA -0.400 55.400 55.803 -0.005 0.000 0.912 49 Q CB 1.545 30.235 28.738 -0.081 0.000 1.212 49 Q HN 0.843 nan 8.270 nan 0.000 0.452 50 A N 2.164 125.051 122.820 0.112 0.000 2.445 50 A HA 0.340 4.660 4.320 0.000 0.000 0.242 50 A C -0.308 177.390 177.584 0.190 0.000 1.075 50 A CA -0.218 51.907 52.037 0.147 0.000 0.777 50 A CB 0.396 19.460 19.000 0.106 0.000 1.013 50 A HN 0.854 nan 8.150 nan 0.000 0.493 51 C N 0.439 119.877 119.300 0.230 0.000 2.779 51 C HA 0.495 4.955 4.460 0.000 0.000 0.314 51 C C 1.559 176.662 174.990 0.189 0.000 1.231 51 C CA -0.471 58.658 59.018 0.184 0.000 1.652 51 C CB 1.786 29.625 27.740 0.165 0.000 2.198 51 C HN 1.022 nan 8.230 nan 0.000 0.483 52 E N 0.970 121.194 120.200 0.041 0.000 2.216 52 E HA -0.027 4.324 4.350 0.000 0.000 0.192 52 E C 0.215 176.592 176.600 -0.372 0.000 0.988 52 E CA 1.041 57.430 56.400 -0.019 0.000 0.834 52 E CB 0.175 29.852 29.700 -0.037 0.000 0.772 52 E HN 0.893 nan 8.360 nan 0.000 0.479 53 N N -2.181 116.146 118.700 -0.622 0.000 3.179 53 N HA 0.089 4.829 4.740 0.000 0.000 0.250 53 N C 0.083 175.187 175.510 -0.677 0.000 1.507 53 N CA -0.581 51.761 53.050 -1.181 0.000 0.883 53 N CB -0.135 37.992 38.487 -0.600 0.000 1.435 53 N HN -0.377 nan 8.380 nan 0.000 0.532 54 N N -0.122 118.281 118.700 -0.493 0.000 2.104 54 N HA -0.178 4.563 4.740 0.000 0.000 0.190 54 N C 1.124 176.583 175.510 -0.086 0.000 1.024 54 N CA 1.308 54.293 53.050 -0.108 0.000 0.853 54 N CB -0.293 38.189 38.487 -0.009 0.000 1.008 54 N HN 0.701 nan 8.380 nan 0.000 0.424 55 Q N 0.487 120.214 119.800 -0.122 0.000 2.124 55 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 55 Q C 1.563 177.508 176.000 -0.092 0.000 0.977 55 Q CA 1.434 57.184 55.803 -0.089 0.000 0.850 55 Q CB 0.118 28.803 28.738 -0.088 0.000 0.901 55 Q HN 0.173 nan 8.270 nan 0.000 0.429 56 K N -0.943 119.388 120.400 -0.114 0.000 2.062 56 K HA -0.066 4.255 4.320 0.000 0.000 0.205 56 K C 1.861 178.396 176.600 -0.107 0.000 1.051 56 K CA 0.935 57.160 56.287 -0.104 0.000 0.941 56 K CB 0.039 32.483 32.500 -0.092 0.000 0.719 56 K HN 0.017 nan 8.250 nan 0.000 0.440 57 V N 1.087 120.969 119.914 -0.053 0.000 2.287 57 V HA -0.294 3.826 4.120 0.000 0.000 0.248 57 V C 2.231 178.283 176.094 -0.070 0.000 1.053 57 V CA 2.088 64.380 62.300 -0.013 0.000 1.027 57 V CB -0.843 31.049 31.823 0.115 0.000 0.646 57 V HN 0.387 nan 8.190 nan 0.000 0.447 58 A N 0.172 122.959 122.820 -0.055 0.000 1.883 58 A HA -0.181 4.139 4.320 0.000 0.000 0.217 58 A C 2.432 179.962 177.584 -0.091 0.000 1.186 58 A CA 2.380 54.381 52.037 -0.060 0.000 0.624 58 A CB -0.915 18.061 19.000 -0.041 0.000 0.822 58 A HN 0.608 nan 8.150 nan 0.000 0.444 59 A N -0.618 122.137 122.820 -0.108 0.000 1.972 59 A HA 0.212 4.532 4.320 0.000 0.000 0.219 59 A C 2.365 179.849 177.584 -0.166 0.000 1.169 59 A CA 1.981 53.949 52.037 -0.116 0.000 0.635 59 A CB -0.724 18.214 19.000 -0.104 0.000 0.810 59 A HN 1.080 nan 8.150 nan 0.000 0.446 60 A N -0.959 121.692 122.820 -0.282 0.000 2.081 60 A HA 0.347 4.667 4.320 0.000 0.000 0.214 60 A C 1.282 178.662 177.584 -0.339 0.000 1.158 60 A CA 0.734 52.485 52.037 -0.477 0.000 0.724 60 A CB -0.144 18.191 19.000 -1.109 0.000 0.826 60 A HN 0.357 nan 8.150 nan 0.000 0.463 61 S N 0.339 115.927 115.700 -0.188 0.000 2.617 61 S HA 0.379 4.849 4.470 0.000 0.000 0.283 61 S C -0.149 174.431 174.600 -0.033 0.000 1.189 61 S CA -0.574 57.608 58.200 -0.030 0.000 1.036 61 S CB 1.334 64.540 63.200 0.012 0.000 1.014 61 S HN 0.365 nan 8.310 nan 0.000 0.522 62 D N 0.617 121.013 120.400 -0.007 0.000 2.323 62 D HA 0.236 4.876 4.640 0.000 0.000 0.218 62 D C 0.126 176.373 176.300 -0.087 0.000 0.973 62 D CA 0.830 54.807 54.000 -0.038 0.000 0.890 62 D CB 0.292 41.082 40.800 -0.017 0.000 1.011 62 D HN 0.370 nan 8.370 nan 0.000 0.499 63 I N 1.418 121.924 120.570 -0.106 0.000 2.447 63 I HA 0.323 4.493 4.170 0.000 0.000 0.287 63 I C -0.727 175.214 176.117 -0.293 0.000 1.023 63 I CA -0.566 60.592 61.300 -0.237 0.000 1.083 63 I CB 2.462 40.312 38.000 -0.249 0.000 1.245 63 I HN -0.327 nan 8.210 nan 0.000 0.434 64 I N 5.777 126.110 120.570 -0.396 0.000 2.433 64 I HA 0.409 4.579 4.170 0.000 0.000 0.292 64 I C -0.889 174.903 176.117 -0.542 0.000 1.001 64 I CA -0.465 60.633 61.300 -0.338 0.000 1.119 64 I CB 1.540 39.429 38.000 -0.184 0.000 1.289 64 I HN 0.304 nan 8.210 nan 0.000 0.438 65 F N 3.452 123.161 119.950 -0.402 0.000 2.421 65 F HA 0.604 5.131 4.527 0.000 0.000 0.337 65 F C 0.558 176.274 175.800 -0.140 0.000 1.105 65 F CA -0.351 57.449 58.000 -0.333 0.000 1.049 65 F CB 2.016 40.681 39.000 -0.558 0.000 1.139 65 F HN 0.285 nan 8.300 nan 0.000 0.479 66 T N 1.235 115.855 114.554 0.110 0.000 2.894 66 T HA 0.550 4.900 4.350 0.000 0.000 0.309 66 T C -1.524 173.256 174.700 0.133 0.000 1.208 66 T CA -0.626 61.552 62.100 0.129 0.000 1.016 66 T CB 1.521 70.436 68.868 0.077 0.000 1.192 66 T HN 0.536 nan 8.240 nan 0.000 0.491 67 S N 3.571 119.352 115.700 0.135 0.000 2.673 67 S HA 0.641 5.112 4.470 0.000 0.000 0.256 67 S C -1.237 173.422 174.600 0.098 0.000 1.141 67 S CA -0.622 57.646 58.200 0.114 0.000 1.109 67 S CB -0.104 63.167 63.200 0.118 0.000 1.101 67 S HN 0.593 nan 8.310 nan 0.000 0.471 68 L N 5.069 126.346 121.223 0.090 0.000 2.332 68 L HA 0.570 4.910 4.340 0.000 0.000 0.269 68 L C -1.515 175.394 176.870 0.066 0.000 1.016 68 L CA -2.541 52.346 54.840 0.079 0.000 0.809 68 L CB 1.398 43.507 42.059 0.084 0.000 1.280 68 L HN 0.358 nan 8.230 nan 0.000 0.447 69 P HA -0.070 nan 4.420 nan 0.000 0.219 69 P C -0.883 176.442 177.300 0.042 0.000 1.150 69 P CA 1.062 64.188 63.100 0.044 0.000 0.814 69 P CB 0.081 31.803 31.700 0.036 0.000 0.787 70 N N -4.056 114.670 118.700 0.044 0.000 3.020 70 N HA 0.444 5.185 4.740 0.000 0.000 0.248 70 N C 0.365 175.900 175.510 0.041 0.000 1.480 70 N CA -0.365 52.708 53.050 0.038 0.000 0.874 70 N CB -0.121 38.383 38.487 0.029 0.000 1.433 70 N HN -0.206 nan 8.380 nan 0.000 0.530 71 A N -0.306 122.534 122.820 0.033 0.000 1.933 71 A HA 0.086 4.406 4.320 0.000 0.000 0.218 71 A C 1.915 179.513 177.584 0.023 0.000 1.175 71 A CA 2.002 54.056 52.037 0.029 0.000 0.628 71 A CB -1.674 17.336 19.000 0.017 0.000 0.814 71 A HN 0.810 nan 8.150 nan 0.000 0.444 72 G N -0.017 108.795 108.800 0.021 0.000 2.418 72 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 72 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 72 G C 1.497 176.412 174.900 0.025 0.000 1.158 72 G CA 1.152 46.263 45.100 0.018 0.000 0.771 72 G HN 0.494 nan 8.290 nan 0.000 0.545 73 I N 0.243 120.833 120.570 0.034 0.000 2.406 73 I HA -0.088 4.082 4.170 0.000 0.000 0.249 73 I C 2.715 178.863 176.117 0.053 0.000 1.122 73 I CA 0.145 61.471 61.300 0.043 0.000 1.431 73 I CB -0.135 37.893 38.000 0.047 0.000 1.087 73 I HN 0.007 nan 8.210 nan 0.000 0.424 74 V N 0.976 120.925 119.914 0.059 0.000 2.255 74 V HA -0.338 3.782 4.120 0.000 0.000 0.247 74 V C 2.491 178.617 176.094 0.053 0.000 1.051 74 V CA 2.304 64.650 62.300 0.077 0.000 1.018 74 V CB -0.642 31.236 31.823 0.091 0.000 0.641 74 V HN 0.433 nan 8.190 nan 0.000 0.445 75 E N 0.102 120.317 120.200 0.025 0.000 2.048 75 E HA -0.264 4.087 4.350 0.000 0.000 0.202 75 E C 2.239 178.847 176.600 0.014 0.000 1.021 75 E CA 2.515 58.917 56.400 0.003 0.000 0.825 75 E CB -0.422 29.277 29.700 -0.003 0.000 0.756 75 E HN 0.614 nan 8.360 nan 0.000 0.454 76 T N -0.308 114.260 114.554 0.023 0.000 2.708 76 T HA -0.132 4.218 4.350 0.000 0.000 0.266 76 T C 1.886 176.606 174.700 0.033 0.000 1.037 76 T CA 1.379 63.494 62.100 0.024 0.000 1.146 76 T CB -0.288 68.596 68.868 0.028 0.000 0.865 76 T HN 0.008 nan 8.240 nan 0.000 0.435 77 V N 1.445 121.387 119.914 0.048 0.000 2.307 77 V HA -0.152 3.968 4.120 0.000 0.000 0.245 77 V C 2.539 178.667 176.094 0.056 0.000 1.045 77 V CA 1.359 63.694 62.300 0.060 0.000 1.024 77 V CB -0.482 31.389 31.823 0.081 0.000 0.651 77 V HN 0.402 nan 8.190 nan 0.000 0.449 78 M N -0.328 119.311 119.600 0.064 0.000 2.073 78 M HA -0.087 4.393 4.480 0.000 0.000 0.259 78 M C 2.019 178.338 176.300 0.032 0.000 1.079 78 M CA 1.783 57.125 55.300 0.070 0.000 1.131 78 M CB -1.575 31.079 32.600 0.090 0.000 1.316 78 M HN 0.431 nan 8.290 nan 0.000 0.415 79 N N -0.542 118.164 118.700 0.010 0.000 2.322 79 N HA 0.062 4.803 4.740 0.000 0.000 0.181 79 N C 0.813 176.321 175.510 -0.003 0.000 1.088 79 N CA -0.080 52.966 53.050 -0.006 0.000 0.885 79 N CB 0.782 39.253 38.487 -0.027 0.000 1.013 79 N HN 0.237 nan 8.380 nan 0.000 0.472 80 G N 1.429 110.231 108.800 0.004 0.000 2.667 80 G HA2 0.182 4.142 3.960 0.000 0.000 0.250 80 G HA3 0.182 4.142 3.960 0.000 0.000 0.250 80 G C -2.424 172.477 174.900 0.001 0.000 1.212 80 G CA -0.678 44.424 45.100 0.004 0.000 0.874 80 G HN 0.083 nan 8.290 nan 0.000 0.561 81 P HA 0.093 nan 4.420 nan 0.000 0.259 81 P C 0.865 178.161 177.300 -0.006 0.000 1.163 81 P CA 1.681 64.779 63.100 -0.003 0.000 0.760 81 P CB 0.402 32.100 31.700 -0.002 0.000 0.762 82 G N 2.638 111.433 108.800 -0.010 0.000 2.323 82 G HA2 -0.163 3.798 3.960 0.000 0.000 0.292 82 G HA3 -0.163 3.798 3.960 0.000 0.000 0.292 82 G C 0.687 175.579 174.900 -0.014 0.000 1.040 82 G CA -0.111 44.980 45.100 -0.016 0.000 0.942 82 G HN 0.865 nan 8.290 nan 0.000 0.506 83 G N -1.784 107.012 108.800 -0.006 0.000 2.651 83 G HA2 0.473 4.433 3.960 0.000 0.000 0.260 83 G HA3 0.473 4.433 3.960 0.000 0.000 0.260 83 G C 1.262 176.163 174.900 0.002 0.000 1.216 83 G CA 0.119 45.221 45.100 0.003 0.000 0.913 83 G HN 0.677 nan 8.290 nan 0.000 0.535 84 V N 0.234 120.157 119.914 0.016 0.000 2.343 84 V HA -0.132 3.988 4.120 0.000 0.000 0.247 84 V C 2.930 179.033 176.094 0.015 0.000 1.051 84 V CA 1.139 63.449 62.300 0.016 0.000 1.036 84 V CB -0.569 31.277 31.823 0.039 0.000 0.654 84 V HN 0.456 nan 8.190 nan 0.000 0.451 85 L N 1.032 122.273 121.223 0.030 0.000 2.042 85 L HA -0.171 4.169 4.340 0.000 0.000 0.210 85 L C 2.789 179.663 176.870 0.006 0.000 1.076 85 L CA 2.568 57.424 54.840 0.028 0.000 0.749 85 L CB -1.432 40.644 42.059 0.029 0.000 0.893 85 L HN 0.613 nan 8.230 nan 0.000 0.432 86 S N -1.187 114.512 115.700 -0.002 0.000 2.447 86 S HA -0.067 4.403 4.470 0.000 0.000 0.233 86 S C 1.843 176.433 174.600 -0.017 0.000 1.006 86 S CA 0.781 58.975 58.200 -0.010 0.000 0.957 86 S CB -0.391 62.801 63.200 -0.012 0.000 0.773 86 S HN 0.326 nan 8.310 nan 0.000 0.507 87 A N -0.207 122.601 122.820 -0.020 0.000 2.267 87 A HA 0.400 4.720 4.320 0.000 0.000 0.213 87 A C 0.929 178.491 177.584 -0.036 0.000 1.192 87 A CA -0.201 51.817 52.037 -0.032 0.000 0.851 87 A CB -0.612 18.364 19.000 -0.041 0.000 0.881 87 A HN 0.593 nan 8.150 nan 0.000 0.494 88 C N 1.295 120.579 119.300 -0.027 0.000 2.536 88 C HA 0.424 4.885 4.460 0.000 0.000 0.396 88 C C 0.755 175.727 174.990 -0.029 0.000 1.279 88 C CA -0.754 58.245 59.018 -0.032 0.000 2.148 88 C CB 0.208 27.935 27.740 -0.022 0.000 2.584 88 C HN 0.608 nan 8.230 nan 0.000 0.579 89 K N 2.527 122.906 120.400 -0.036 0.000 2.144 89 K HA 0.563 4.883 4.320 0.000 0.000 0.270 89 K C 0.101 176.686 176.600 -0.025 0.000 1.005 89 K CA -0.248 56.021 56.287 -0.030 0.000 0.932 89 K CB 0.785 33.265 32.500 -0.034 0.000 1.021 89 K HN 0.794 nan 8.250 nan 0.000 0.462 90 A N 2.121 124.930 122.820 -0.019 0.000 2.531 90 A HA 0.364 4.684 4.320 0.000 0.000 0.236 90 A C 1.187 178.760 177.584 -0.018 0.000 1.062 90 A CA 0.753 52.781 52.037 -0.015 0.000 0.760 90 A CB -0.739 18.255 19.000 -0.011 0.000 0.995 90 A HN 1.297 nan 8.150 nan 0.000 0.501 91 G N 1.387 110.177 108.800 -0.018 0.000 2.176 91 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 91 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 91 G C 0.480 175.358 174.900 -0.036 0.000 0.979 91 G CA 0.524 45.611 45.100 -0.023 0.000 0.641 91 G HN 1.223 nan 8.290 nan 0.000 0.530 92 T N 0.902 115.433 114.554 -0.039 0.000 2.919 92 T HA 0.475 4.825 4.350 0.000 0.000 0.302 92 T C 0.451 175.106 174.700 -0.075 0.000 1.031 92 T CA 0.212 62.277 62.100 -0.059 0.000 1.127 92 T CB 2.230 71.063 68.868 -0.057 0.000 0.952 92 T HN 0.538 nan 8.240 nan 0.000 0.540 93 V N 4.065 123.907 119.914 -0.119 0.000 2.459 93 V HA 0.476 4.597 4.120 0.000 0.000 0.295 93 V C -0.121 175.823 176.094 -0.249 0.000 1.029 93 V CA -0.931 61.272 62.300 -0.162 0.000 0.874 93 V CB 1.434 33.149 31.823 -0.180 0.000 0.985 93 V HN 0.761 nan 8.190 nan 0.000 0.438 94 I N 5.934 126.329 120.570 -0.291 0.000 2.354 94 I HA 0.547 4.717 4.170 0.000 0.000 0.292 94 I C -0.385 175.392 176.117 -0.568 0.000 0.989 94 I CA -0.157 60.881 61.300 -0.436 0.000 1.188 94 I CB 1.650 39.387 38.000 -0.440 0.000 1.342 94 I HN 0.343 nan 8.210 nan 0.000 0.457 95 V N 7.440 127.015 119.914 -0.566 0.000 2.293 95 V HA 0.333 4.453 4.120 0.000 0.000 0.275 95 V C -0.465 175.442 176.094 -0.310 0.000 1.021 95 V CA -0.592 61.425 62.300 -0.472 0.000 0.815 95 V CB 0.786 32.219 31.823 -0.650 0.000 1.025 95 V HN 0.683 nan 8.190 nan 0.000 0.448 96 D N 4.991 125.221 120.400 -0.284 0.000 2.347 96 D HA 0.366 5.006 4.640 0.000 0.000 0.235 96 D C 0.569 176.879 176.300 0.017 0.000 1.149 96 D CA -0.223 53.709 54.000 -0.113 0.000 0.850 96 D CB 1.514 42.275 40.800 -0.065 0.000 1.061 96 D HN 0.465 nan 8.370 nan 0.000 0.487 97 M N 1.190 120.832 119.600 0.071 0.000 2.383 97 M HA 0.110 4.590 4.480 0.000 0.000 0.247 97 M C 0.558 176.915 176.300 0.094 0.000 1.117 97 M CA -0.278 55.083 55.300 0.100 0.000 0.995 97 M CB 0.380 33.063 32.600 0.139 0.000 1.480 97 M HN 0.081 nan 8.290 nan 0.000 0.485 98 S N 1.201 116.955 115.700 0.091 0.000 2.560 98 S HA 0.077 4.547 4.470 0.000 0.000 0.284 98 S C 0.580 175.226 174.600 0.078 0.000 1.327 98 S CA -0.225 58.027 58.200 0.087 0.000 1.055 98 S CB 0.547 63.802 63.200 0.092 0.000 0.868 98 S HN 0.276 nan 8.310 nan 0.000 0.506 99 S N 2.556 118.297 115.700 0.069 0.000 2.700 99 S HA 0.355 4.825 4.470 0.000 0.000 0.321 99 S C 0.189 174.818 174.600 0.049 0.000 1.161 99 S CA -0.663 57.572 58.200 0.058 0.000 1.078 99 S CB -0.880 62.354 63.200 0.057 0.000 1.302 99 S HN 0.616 nan 8.310 nan 0.000 0.540 100 V N 0.295 120.239 119.914 0.050 0.000 3.181 100 V HA 0.812 4.932 4.120 0.000 0.000 0.308 100 V C 0.085 176.200 176.094 0.035 0.000 1.214 100 V CA -1.403 60.923 62.300 0.043 0.000 1.053 100 V CB 1.530 33.386 31.823 0.055 0.000 1.069 100 V HN 0.603 nan 8.190 nan 0.000 0.441 101 S N 0.581 116.296 115.700 0.025 0.000 2.579 101 S HA 0.380 4.851 4.470 0.000 0.000 0.275 101 S C -1.671 172.943 174.600 0.023 0.000 1.345 101 S CA -0.311 57.900 58.200 0.018 0.000 1.031 101 S CB 0.725 63.930 63.200 0.009 0.000 0.892 101 S HN 0.734 nan 8.310 nan 0.000 0.529 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 1.918 179.228 177.300 0.015 0.000 1.153 102 P CA 1.951 65.064 63.100 0.022 0.000 0.858 102 P CB -0.281 31.427 31.700 0.014 0.000 0.789 103 S N -0.977 114.726 115.700 0.006 0.000 2.368 103 S HA -0.203 4.268 4.470 0.000 0.000 0.225 103 S C 2.231 176.823 174.600 -0.012 0.000 1.030 103 S CA 1.676 59.874 58.200 -0.004 0.000 0.999 103 S CB -1.681 61.515 63.200 -0.006 0.000 0.844 103 S HN 0.185 nan 8.310 nan 0.000 0.459 104 S N 1.655 117.351 115.700 -0.006 0.000 2.368 104 S HA -0.196 4.275 4.470 0.000 0.000 0.226 104 S C 1.959 176.539 174.600 -0.033 0.000 1.044 104 S CA 2.270 60.462 58.200 -0.013 0.000 1.062 104 S CB -1.469 61.737 63.200 0.009 0.000 0.931 104 S HN 0.707 nan 8.310 nan 0.000 0.440 105 T N 2.285 116.842 114.554 0.004 0.000 2.857 105 T HA 0.126 4.476 4.350 0.000 0.000 0.266 105 T C 1.752 176.428 174.700 -0.040 0.000 1.048 105 T CA 1.217 63.329 62.100 0.020 0.000 1.139 105 T CB -0.332 68.607 68.868 0.119 0.000 0.874 105 T HN 0.304 nan 8.240 nan 0.000 0.455 106 L N 0.743 121.953 121.223 -0.021 0.000 1.976 106 L HA -0.140 4.200 4.340 0.000 0.000 0.209 106 L C 2.639 179.467 176.870 -0.069 0.000 1.071 106 L CA 1.543 56.366 54.840 -0.029 0.000 0.746 106 L CB -0.456 41.595 42.059 -0.014 0.000 0.890 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 K N -0.383 119.974 120.400 -0.072 0.000 2.107 107 K HA -0.289 4.032 4.320 0.000 0.000 0.211 107 K C 2.068 178.579 176.600 -0.148 0.000 1.049 107 K CA 2.151 58.385 56.287 -0.088 0.000 0.927 107 K CB -0.140 32.318 32.500 -0.071 0.000 0.714 107 K HN 0.056 nan 8.250 nan 0.000 0.452 108 M N -0.723 118.728 119.600 -0.247 0.000 2.334 108 M HA 0.129 4.610 4.480 0.000 0.000 0.266 108 M C 1.754 177.738 176.300 -0.527 0.000 1.082 108 M CA 1.226 56.255 55.300 -0.452 0.000 1.141 108 M CB 0.183 32.352 32.600 -0.718 0.000 1.380 108 M HN 0.246 nan 8.290 nan 0.000 0.440 109 A N -0.351 122.248 122.820 -0.370 0.000 1.972 109 A HA -0.190 4.130 4.320 0.000 0.000 0.219 109 A C 2.128 179.671 177.584 -0.068 0.000 1.169 109 A CA 1.798 53.762 52.037 -0.122 0.000 0.635 109 A CB -0.618 18.394 19.000 0.019 0.000 0.810 109 A HN 0.509 nan 8.150 nan 0.000 0.446 110 K N -0.056 120.293 120.400 -0.084 0.000 2.057 110 K HA -0.113 4.208 4.320 0.000 0.000 0.206 110 K C 1.949 178.518 176.600 -0.052 0.000 1.050 110 K CA 1.682 57.938 56.287 -0.052 0.000 0.935 110 K CB -0.302 32.168 32.500 -0.050 0.000 0.715 110 K HN 0.437 nan 8.250 nan 0.000 0.439 111 V N -1.655 118.212 119.914 -0.079 0.000 2.453 111 V HA -0.056 4.065 4.120 0.000 0.000 0.247 111 V C 2.134 178.203 176.094 -0.043 0.000 1.048 111 V CA 1.588 63.850 62.300 -0.062 0.000 1.049 111 V CB -0.852 30.925 31.823 -0.076 0.000 0.672 111 V HN 0.274 nan 8.190 nan 0.000 0.457 112 A N 0.988 123.779 122.820 -0.049 0.000 1.877 112 A HA 0.039 4.359 4.320 0.000 0.000 0.216 112 A C 2.552 180.147 177.584 0.019 0.000 1.186 112 A CA 2.552 54.597 52.037 0.014 0.000 0.620 112 A CB -1.240 17.816 19.000 0.094 0.000 0.822 112 A HN 1.013 nan 8.150 nan 0.000 0.443 113 A N -0.134 122.693 122.820 0.012 0.000 1.908 113 A HA -0.219 4.101 4.320 0.000 0.000 0.218 113 A C 1.863 179.449 177.584 0.004 0.000 1.181 113 A CA 1.826 53.870 52.037 0.012 0.000 0.627 113 A CB -0.613 18.393 19.000 0.009 0.000 0.818 113 A HN 0.648 nan 8.150 nan 0.000 0.445 114 E N -0.248 119.950 120.200 -0.004 0.000 2.265 114 E HA -0.143 4.207 4.350 0.000 0.000 0.196 114 E C 1.575 178.173 176.600 -0.004 0.000 0.996 114 E CA 1.096 57.493 56.400 -0.006 0.000 0.832 114 E CB -0.046 29.648 29.700 -0.010 0.000 0.756 114 E HN 0.578 nan 8.360 nan 0.000 0.491 115 K N -0.693 119.706 120.400 -0.002 0.000 2.426 115 K HA 0.082 4.403 4.320 0.000 0.000 0.193 115 K C 1.005 177.605 176.600 0.000 0.000 1.028 115 K CA 0.603 56.889 56.287 -0.001 0.000 1.047 115 K CB 0.790 33.291 32.500 0.001 0.000 0.821 115 K HN 0.214 nan 8.250 nan 0.000 0.513 116 G N 2.217 111.019 108.800 0.003 0.000 2.136 116 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 116 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 116 G C 0.017 174.920 174.900 0.004 0.000 0.989 116 G CA -0.139 44.963 45.100 0.002 0.000 0.682 116 G HN 0.241 nan 8.290 nan 0.000 0.522 117 I N 1.099 121.678 120.570 0.015 0.000 2.359 117 I HA 0.320 4.491 4.170 0.000 0.000 0.294 117 I C -0.434 175.708 176.117 0.043 0.000 0.987 117 I CA -0.885 60.428 61.300 0.022 0.000 1.225 117 I CB 1.226 39.250 38.000 0.040 0.000 1.366 117 I HN -0.075 nan 8.210 nan 0.000 0.466 118 D N 5.612 126.025 120.400 0.021 0.000 2.264 118 D HA 0.166 4.806 4.640 0.000 0.000 0.250 118 D C -1.062 175.267 176.300 0.049 0.000 1.113 118 D CA 0.166 54.185 54.000 0.032 0.000 0.871 118 D CB 1.490 42.285 40.800 -0.009 0.000 1.167 118 D HN 0.346 nan 8.370 nan 0.000 0.447 119 Y N 2.021 122.302 120.300 -0.031 0.000 2.326 119 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 119 Y C -0.548 175.341 175.900 -0.018 0.000 0.962 119 Y CA -0.790 57.291 58.100 -0.032 0.000 1.167 119 Y CB 1.191 39.639 38.460 -0.021 0.000 1.148 119 Y HN 0.184 nan 8.280 nan 0.000 0.463 120 V N 4.067 123.905 119.914 -0.126 0.000 2.604 120 V HA 0.545 4.665 4.120 0.000 0.000 0.305 120 V C -1.007 175.064 176.094 -0.039 0.000 1.043 120 V CA -0.800 61.490 62.300 -0.017 0.000 0.888 120 V CB 1.820 33.626 31.823 -0.028 0.000 0.995 120 V HN 0.751 nan 8.190 nan 0.000 0.429 121 D N 4.426 124.870 120.400 0.073 0.000 2.277 121 D HA 0.542 5.182 4.640 0.000 0.000 0.249 121 D C 0.057 176.401 176.300 0.074 0.000 1.134 121 D CA -0.066 53.980 54.000 0.077 0.000 0.863 121 D CB 1.882 42.745 40.800 0.105 0.000 1.143 121 D HN 1.143 nan 8.370 nan 0.000 0.458 122 A N 3.433 126.295 122.820 0.069 0.000 3.410 122 A HA 0.350 4.671 4.320 0.000 0.000 0.276 122 A C -2.645 175.004 177.584 0.108 0.000 0.995 122 A CA -1.050 51.048 52.037 0.102 0.000 0.934 122 A CB 0.500 19.563 19.000 0.105 0.000 1.191 122 A HN 0.429 nan 8.150 nan 0.000 0.511 123 P HA 0.316 nan 4.420 nan 0.000 0.269 123 P C 0.172 177.523 177.300 0.085 0.000 1.215 123 P CA 0.338 63.489 63.100 0.084 0.000 0.780 123 P CB 1.378 33.117 31.700 0.065 0.000 0.898 124 V N -1.057 118.903 119.914 0.077 0.000 2.960 124 V HA 0.879 4.999 4.120 0.000 0.000 0.315 124 V C -0.341 175.775 176.094 0.037 0.000 1.087 124 V CA -0.893 61.449 62.300 0.069 0.000 0.982 124 V CB 1.743 33.612 31.823 0.075 0.000 1.039 124 V HN 0.757 nan 8.190 nan 0.000 0.437 125 S N 0.420 116.133 115.700 0.021 0.000 2.599 125 S HA 0.968 5.438 4.470 0.000 0.000 0.287 125 S C 0.484 175.081 174.600 -0.006 0.000 1.105 125 S CA 0.012 58.199 58.200 -0.023 0.000 0.899 125 S CB 1.477 64.630 63.200 -0.078 0.000 1.100 125 S HN 2.706 nan 8.310 nan 0.000 0.482 126 G N -0.323 108.466 108.800 -0.019 0.000 2.421 126 G HA2 0.403 4.363 3.960 0.000 0.000 0.188 126 G HA3 0.403 4.363 3.960 0.000 0.000 0.188 126 G C 1.177 176.099 174.900 0.037 0.000 1.001 126 G CA 0.438 45.545 45.100 0.012 0.000 0.693 126 G HN 2.467 nan 8.290 nan 0.000 0.479 127 G N -0.861 107.968 108.800 0.049 0.000 2.698 127 G HA2 0.130 4.090 3.960 0.000 0.000 0.233 127 G HA3 0.130 4.090 3.960 0.000 0.000 0.233 127 G C 1.175 176.112 174.900 0.062 0.000 1.352 127 G CA 1.535 46.685 45.100 0.083 0.000 0.879 127 G HN 1.803 nan 8.290 nan 0.000 0.567 128 T N -1.461 113.130 114.554 0.063 0.000 2.904 128 T HA 0.050 4.400 4.350 0.000 0.000 0.267 128 T C 2.030 176.747 174.700 0.029 0.000 1.059 128 T CA 1.828 63.951 62.100 0.039 0.000 1.137 128 T CB -0.139 68.750 68.868 0.036 0.000 0.879 128 T HN 0.668 nan 8.240 nan 0.000 0.467 129 K N 1.203 121.628 120.400 0.041 0.000 2.057 129 K HA 0.020 4.340 4.320 0.000 0.000 0.207 129 K C 2.729 179.345 176.600 0.026 0.000 1.049 129 K CA 1.351 57.658 56.287 0.034 0.000 0.931 129 K CB -0.741 31.787 32.500 0.046 0.000 0.714 129 K HN 0.507 nan 8.250 nan 0.000 0.440 130 G N 1.310 110.129 108.800 0.032 0.000 2.422 130 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 130 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 130 G C 1.657 176.565 174.900 0.013 0.000 1.140 130 G CA 0.926 46.040 45.100 0.024 0.000 0.775 130 G HN 0.341 nan 8.290 nan 0.000 0.545 131 A N 0.956 123.783 122.820 0.011 0.000 1.902 131 A HA -0.004 4.316 4.320 0.000 0.000 0.217 131 A C 2.147 179.720 177.584 -0.019 0.000 1.181 131 A CA 1.898 53.932 52.037 -0.005 0.000 0.623 131 A CB -0.375 18.623 19.000 -0.004 0.000 0.818 131 A HN 0.438 nan 8.150 nan 0.000 0.443 132 E N -0.323 119.869 120.200 -0.013 0.000 2.051 132 E HA -0.096 4.254 4.350 0.000 0.000 0.192 132 E C 2.151 178.741 176.600 -0.017 0.000 0.991 132 E CA 1.052 57.440 56.400 -0.020 0.000 0.799 132 E CB -0.269 29.424 29.700 -0.012 0.000 0.748 132 E HN 0.595 nan 8.360 nan 0.000 0.449 133 A N 0.282 123.098 122.820 -0.007 0.000 2.168 133 A HA 0.142 4.462 4.320 0.000 0.000 0.215 133 A C 1.741 179.320 177.584 -0.007 0.000 1.152 133 A CA 0.902 52.937 52.037 -0.004 0.000 0.716 133 A CB -0.500 18.502 19.000 0.004 0.000 0.794 133 A HN 0.359 nan 8.150 nan 0.000 0.465 134 G N -0.718 108.076 108.800 -0.010 0.000 2.221 134 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 134 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 134 G C 0.606 175.504 174.900 -0.003 0.000 1.041 134 G CA 1.253 46.346 45.100 -0.012 0.000 0.807 134 G HN 1.395 nan 8.290 nan 0.000 0.502 135 T N -1.909 112.648 114.554 0.005 0.000 3.174 135 T HA 0.573 4.923 4.350 0.000 0.000 0.269 135 T C 1.028 175.741 174.700 0.021 0.000 1.017 135 T CA -0.357 61.750 62.100 0.012 0.000 0.899 135 T CB 0.323 69.200 68.868 0.015 0.000 1.077 135 T HN 0.436 nan 8.240 nan 0.000 0.552 136 L N 2.429 123.666 121.223 0.022 0.000 2.514 136 L HA 0.175 4.515 4.340 0.000 0.000 0.280 136 L C 0.500 177.401 176.870 0.052 0.000 1.223 136 L CA 0.164 55.025 54.840 0.034 0.000 0.864 136 L CB 0.211 42.291 42.059 0.034 0.000 1.118 136 L HN 0.194 nan 8.230 nan 0.000 0.494 137 T N 4.818 119.412 114.554 0.066 0.000 2.780 137 T HA 0.504 4.854 4.350 0.000 0.000 0.294 137 T C 0.027 174.806 174.700 0.132 0.000 0.949 137 T CA -0.146 62.025 62.100 0.119 0.000 1.074 137 T CB 0.365 69.312 68.868 0.131 0.000 0.910 137 T HN 0.262 nan 8.240 nan 0.000 0.501 138 I N 4.056 124.733 120.570 0.178 0.000 2.418 138 I HA 0.394 4.564 4.170 0.000 0.000 0.287 138 I C -0.369 175.895 176.117 0.245 0.000 1.008 138 I CA -0.730 60.675 61.300 0.176 0.000 1.104 138 I CB 1.725 39.818 38.000 0.156 0.000 1.264 138 I HN 0.418 nan 8.210 nan 0.000 0.438 139 M N 6.687 126.401 119.600 0.190 0.000 2.114 139 M HA 0.448 4.929 4.480 0.000 0.000 0.332 139 M C -0.901 175.500 176.300 0.168 0.000 1.014 139 M CA -0.567 54.840 55.300 0.179 0.000 0.956 139 M CB 1.859 34.503 32.600 0.073 0.000 1.551 139 M HN 0.212 nan 8.290 nan 0.000 0.427 140 V N 2.220 122.264 119.914 0.216 0.000 2.459 140 V HA 0.757 4.877 4.120 0.000 0.000 0.295 140 V C 0.383 176.606 176.094 0.215 0.000 1.029 140 V CA -0.792 61.650 62.300 0.237 0.000 0.874 140 V CB 1.740 33.796 31.823 0.387 0.000 0.985 140 V HN 0.953 nan 8.190 nan 0.000 0.438 141 G N 2.880 111.781 108.800 0.168 0.000 2.415 141 G HA2 0.780 4.740 3.960 0.000 0.000 0.317 141 G HA3 0.780 4.740 3.960 0.000 0.000 0.317 141 G C -0.400 174.602 174.900 0.170 0.000 1.152 141 G CA 0.237 45.425 45.100 0.146 0.000 0.956 141 G HN 1.251 nan 8.290 nan 0.000 0.458 142 A N 1.884 124.848 122.820 0.238 0.000 2.540 142 A HA 0.832 5.152 4.320 0.000 0.000 0.291 142 A C 0.155 177.882 177.584 0.239 0.000 1.083 142 A CA -0.113 52.039 52.037 0.192 0.000 0.650 142 A CB 0.533 19.616 19.000 0.139 0.000 1.292 142 A HN 1.867 nan 8.150 nan 0.000 0.435 143 S N -0.224 115.560 115.700 0.140 0.000 2.589 143 S HA 0.307 4.778 4.470 0.000 0.000 0.265 143 S C 0.868 175.542 174.600 0.123 0.000 1.342 143 S CA 0.850 59.128 58.200 0.130 0.000 1.005 143 S CB 1.092 64.338 63.200 0.077 0.000 0.909 143 S HN 0.946 nan 8.310 nan 0.000 0.555 144 E N 1.856 122.150 120.200 0.155 0.000 2.058 144 E HA -0.110 4.240 4.350 0.000 0.000 0.194 144 E C 2.136 178.780 176.600 0.074 0.000 0.997 144 E CA 1.993 58.469 56.400 0.128 0.000 0.801 144 E CB -1.034 28.748 29.700 0.137 0.000 0.746 144 E HN 0.817 nan 8.360 nan 0.000 0.450 145 A N -0.011 122.843 122.820 0.057 0.000 1.908 145 A HA -0.166 4.154 4.320 0.000 0.000 0.218 145 A C 2.534 180.124 177.584 0.009 0.000 1.181 145 A CA 1.875 53.930 52.037 0.031 0.000 0.627 145 A CB -0.791 18.224 19.000 0.024 0.000 0.818 145 A HN 0.208 nan 8.150 nan 0.000 0.445 146 V N -1.415 118.506 119.914 0.013 0.000 2.453 146 V HA -0.179 3.941 4.120 0.000 0.000 0.247 146 V C 2.232 178.304 176.094 -0.036 0.000 1.048 146 V CA 1.820 64.113 62.300 -0.013 0.000 1.049 146 V CB -0.927 30.898 31.823 0.003 0.000 0.672 146 V HN 0.623 nan 8.190 nan 0.000 0.457 147 F N 1.504 121.335 119.950 -0.197 0.000 2.102 147 F HA -0.189 4.338 4.527 0.000 0.000 0.298 147 F C 2.378 178.075 175.800 -0.171 0.000 1.105 147 F CA 2.157 59.992 58.000 -0.275 0.000 1.239 147 F CB -0.216 38.389 39.000 -0.658 0.000 0.991 147 F HN 0.184 nan 8.300 nan 0.000 0.474 148 E N 0.016 120.149 120.200 -0.111 0.000 2.153 148 E HA -0.265 4.085 4.350 0.000 0.000 0.194 148 E C 2.152 178.643 176.600 -0.182 0.000 0.988 148 E CA 1.286 57.594 56.400 -0.153 0.000 0.811 148 E CB -0.192 29.501 29.700 -0.011 0.000 0.746 148 E HN 0.392 nan 8.360 nan 0.000 0.466 149 K N 1.054 121.371 120.400 -0.138 0.000 2.057 149 K HA -0.146 4.174 4.320 0.000 0.000 0.207 149 K C 2.125 178.631 176.600 -0.157 0.000 1.049 149 K CA 1.540 57.756 56.287 -0.119 0.000 0.931 149 K CB -0.062 32.387 32.500 -0.085 0.000 0.714 149 K HN 0.253 nan 8.250 nan 0.000 0.440 150 I N -1.989 118.449 120.570 -0.219 0.000 3.427 150 I HA -0.032 4.138 4.170 0.000 0.000 0.288 150 I C 2.228 178.185 176.117 -0.267 0.000 1.249 150 I CA 0.157 61.329 61.300 -0.213 0.000 1.421 150 I CB -0.145 37.734 38.000 -0.203 0.000 1.086 150 I HN 0.127 nan 8.210 nan 0.000 0.448 151 Q N 2.673 122.193 119.800 -0.466 0.000 2.077 151 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 151 Q C -0.444 175.406 176.000 -0.249 0.000 0.989 151 Q CA 2.644 58.122 55.803 -0.541 0.000 0.853 151 Q CB -1.418 26.837 28.738 -0.805 0.000 0.907 151 Q HN 0.379 nan 8.270 nan 0.000 0.418 152 P HA -0.105 nan 4.420 nan 0.000 0.216 152 P C 1.680 178.950 177.300 -0.051 0.000 1.150 152 P CA 1.190 64.234 63.100 -0.093 0.000 0.837 152 P CB -0.111 31.545 31.700 -0.074 0.000 0.786 153 V N -0.828 119.066 119.914 -0.033 0.000 2.379 153 V HA -0.187 3.933 4.120 0.000 0.000 0.245 153 V C 2.341 178.470 176.094 0.059 0.000 1.044 153 V CA 1.416 63.737 62.300 0.037 0.000 1.036 153 V CB -1.229 30.651 31.823 0.094 0.000 0.664 153 V HN 0.006 nan 8.190 nan 0.000 0.453 154 L N 0.318 121.567 121.223 0.043 0.000 2.081 154 L HA -0.154 4.186 4.340 0.000 0.000 0.212 154 L C 2.539 179.413 176.870 0.007 0.000 1.080 154 L CA 1.884 56.753 54.840 0.050 0.000 0.754 154 L CB -1.285 40.777 42.059 0.004 0.000 0.893 154 L HN 0.296 nan 8.230 nan 0.000 0.433 155 S N -1.507 114.177 115.700 -0.026 0.000 2.474 155 S HA -0.104 4.366 4.470 0.000 0.000 0.235 155 S C 2.016 176.606 174.600 -0.017 0.000 0.997 155 S CA 0.959 59.144 58.200 -0.026 0.000 0.949 155 S CB -0.168 63.008 63.200 -0.042 0.000 0.766 155 S HN 0.351 nan 8.310 nan 0.000 0.517 156 V N 2.793 122.699 119.914 -0.012 0.000 2.407 156 V HA -0.021 4.099 4.120 0.000 0.000 0.245 156 V C 1.752 177.835 176.094 -0.019 0.000 1.041 156 V CA 1.508 63.800 62.300 -0.013 0.000 1.040 156 V CB -0.301 31.517 31.823 -0.008 0.000 0.671 156 V HN 0.656 nan 8.190 nan 0.000 0.455 157 I N -0.888 119.667 120.570 -0.025 0.000 2.876 157 I HA 0.423 4.593 4.170 0.000 0.000 0.264 157 I C 1.043 177.149 176.117 -0.018 0.000 1.204 157 I CA 0.829 62.105 61.300 -0.041 0.000 1.485 157 I CB -0.586 37.355 38.000 -0.098 0.000 1.103 157 I HN 0.298 nan 8.210 nan 0.000 0.446 158 G N 0.579 109.378 108.800 -0.002 0.000 2.714 158 G HA2 0.409 4.370 3.960 0.000 0.000 0.292 158 G HA3 0.409 4.370 3.960 0.000 0.000 0.292 158 G C -0.274 174.629 174.900 0.004 0.000 1.308 158 G CA -0.492 44.615 45.100 0.012 0.000 0.964 158 G HN 0.067 nan 8.290 nan 0.000 0.484 159 K N -0.988 119.416 120.400 0.007 0.000 2.253 159 K HA 0.132 4.452 4.320 0.000 0.000 0.225 159 K C -0.357 176.226 176.600 -0.028 0.000 1.037 159 K CA 0.028 56.312 56.287 -0.006 0.000 0.928 159 K CB 0.243 32.744 32.500 0.002 0.000 1.057 159 K HN 0.322 nan 8.250 nan 0.000 0.462 160 D N 2.525 122.908 120.400 -0.027 0.000 2.374 160 D HA 0.139 4.779 4.640 0.000 0.000 0.240 160 D C -0.601 175.624 176.300 -0.124 0.000 1.229 160 D CA 0.071 53.994 54.000 -0.129 0.000 0.895 160 D CB 0.683 41.451 40.800 -0.053 0.000 1.046 160 D HN 0.169 nan 8.370 nan 0.000 0.498 161 I N 3.383 123.859 120.570 -0.158 0.000 2.307 161 I HA 0.178 4.348 4.170 0.000 0.000 0.289 161 I C -0.246 175.849 176.117 -0.036 0.000 1.021 161 I CA -0.802 60.509 61.300 0.017 0.000 1.224 161 I CB -0.256 37.802 38.000 0.096 0.000 1.376 161 I HN 0.158 nan 8.210 nan 0.000 0.470 162 Y N 4.292 124.692 120.300 0.167 0.000 2.328 162 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 162 Y C 0.630 176.559 175.900 0.048 0.000 1.008 162 Y CA -0.588 57.563 58.100 0.085 0.000 1.129 162 Y CB 0.923 39.400 38.460 0.028 0.000 1.185 162 Y HN 0.418 nan 8.280 nan 0.000 0.476 163 H N 4.074 122.993 119.070 -0.252 0.000 2.908 163 H HA 0.220 4.776 4.556 0.000 0.000 0.269 163 H C 0.597 175.787 175.328 -0.229 0.000 1.303 163 H CA -1.012 54.679 56.048 -0.595 0.000 1.341 163 H CB 0.279 29.188 29.762 -1.423 0.000 1.519 163 H HN 0.586 nan 8.280 nan 0.000 0.505 164 V N 1.922 121.783 119.914 -0.089 0.000 3.306 164 V HA 0.447 4.567 4.120 0.000 0.000 0.264 164 V C 1.001 176.969 176.094 -0.209 0.000 1.149 164 V CA 0.981 63.210 62.300 -0.118 0.000 1.143 164 V CB -0.535 31.261 31.823 -0.045 0.000 0.767 164 V HN 0.815 nan 8.190 nan 0.000 0.476 165 G N -0.786 107.825 108.800 -0.315 0.000 2.351 165 G HA2 0.159 4.119 3.960 0.000 0.000 0.279 165 G HA3 0.159 4.119 3.960 0.000 0.000 0.279 165 G C -1.707 173.118 174.900 -0.126 0.000 1.297 165 G CA 0.018 44.959 45.100 -0.264 0.000 0.886 165 G HN 0.173 nan 8.290 nan 0.000 0.493 166 D N -0.159 120.217 120.400 -0.040 0.000 2.440 166 D HA 0.509 5.149 4.640 0.000 0.000 0.269 166 D C 0.794 177.130 176.300 0.060 0.000 1.249 166 D CA 0.308 54.336 54.000 0.047 0.000 1.055 166 D CB 0.612 41.430 40.800 0.030 0.000 1.104 166 D HN 0.343 nan 8.370 nan 0.000 0.561 167 T N 0.016 114.614 114.554 0.073 0.000 2.849 167 T HA 0.337 4.687 4.350 0.000 0.000 0.289 167 T C 1.152 175.886 174.700 0.058 0.000 1.010 167 T CA 0.881 63.028 62.100 0.078 0.000 1.161 167 T CB 0.277 69.191 68.868 0.077 0.000 0.989 167 T HN 0.584 nan 8.240 nan 0.000 0.523 168 G N 3.045 111.885 108.800 0.067 0.000 2.498 168 G HA2 -0.328 3.632 3.960 0.000 0.000 0.229 168 G HA3 -0.328 3.632 3.960 0.000 0.000 0.229 168 G C 1.381 176.300 174.900 0.031 0.000 1.156 168 G CA 0.388 45.517 45.100 0.049 0.000 0.680 168 G HN 1.167 nan 8.290 nan 0.000 0.512 169 A N 0.836 123.668 122.820 0.019 0.000 2.042 169 A HA 0.193 4.513 4.320 0.000 0.000 0.222 169 A C 2.846 180.432 177.584 0.002 0.000 1.167 169 A CA 2.573 54.609 52.037 -0.001 0.000 0.649 169 A CB -1.107 17.881 19.000 -0.020 0.000 0.809 169 A HN 1.854 nan 8.150 nan 0.000 0.457 170 G N -0.234 108.583 108.800 0.028 0.000 2.421 170 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 170 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 170 G C 1.167 176.086 174.900 0.032 0.000 1.171 170 G CA 1.099 46.223 45.100 0.040 0.000 0.775 170 G HN 0.488 nan 8.290 nan 0.000 0.543 171 D N 1.198 121.622 120.400 0.039 0.000 2.104 171 D HA -0.109 4.531 4.640 0.000 0.000 0.194 171 D C 2.846 179.154 176.300 0.014 0.000 0.994 171 D CA 1.380 55.400 54.000 0.033 0.000 0.830 171 D CB -0.535 40.289 40.800 0.040 0.000 0.959 171 D HN 0.303 nan 8.370 nan 0.000 0.452 172 A N 0.720 123.544 122.820 0.007 0.000 1.883 172 A HA -0.155 4.165 4.320 0.000 0.000 0.217 172 A C 2.473 180.046 177.584 -0.018 0.000 1.186 172 A CA 1.574 53.608 52.037 -0.006 0.000 0.624 172 A CB -0.899 18.096 19.000 -0.009 0.000 0.822 172 A HN 0.200 nan 8.150 nan 0.000 0.444 173 V N -0.131 119.767 119.914 -0.027 0.000 2.453 173 V HA -0.170 3.951 4.120 0.000 0.000 0.247 173 V C 2.512 178.574 176.094 -0.054 0.000 1.048 173 V CA 2.751 65.021 62.300 -0.050 0.000 1.049 173 V CB -0.367 31.412 31.823 -0.073 0.000 0.672 173 V HN 0.671 nan 8.190 nan 0.000 0.457 174 K N 0.650 121.027 120.400 -0.037 0.000 2.032 174 K HA -0.152 4.168 4.320 0.000 0.000 0.209 174 K C 1.771 178.356 176.600 -0.026 0.000 1.048 174 K CA 2.319 58.586 56.287 -0.033 0.000 0.927 174 K CB -0.676 31.820 32.500 -0.007 0.000 0.712 174 K HN 0.527 nan 8.250 nan 0.000 0.441 175 I N 0.040 120.602 120.570 -0.013 0.000 2.208 175 I HA -0.273 3.897 4.170 0.000 0.000 0.245 175 I C 2.055 178.163 176.117 -0.014 0.000 1.097 175 I CA 1.057 62.352 61.300 -0.008 0.000 1.363 175 I CB -0.180 37.818 38.000 -0.004 0.000 1.051 175 I HN -0.012 nan 8.210 nan 0.000 0.413 176 V N 0.929 120.830 119.914 -0.021 0.000 2.358 176 V HA -0.284 3.836 4.120 0.000 0.000 0.246 176 V C 2.183 178.261 176.094 -0.027 0.000 1.047 176 V CA 2.343 64.630 62.300 -0.022 0.000 1.035 176 V CB -0.946 30.860 31.823 -0.028 0.000 0.658 176 V HN 0.504 nan 8.190 nan 0.000 0.452 177 N N 0.939 119.612 118.700 -0.045 0.000 2.084 177 N HA -0.187 4.554 4.740 0.000 0.000 0.190 177 N C 1.581 177.068 175.510 -0.039 0.000 1.030 177 N CA 1.934 54.950 53.050 -0.057 0.000 0.849 177 N CB -0.220 38.211 38.487 -0.093 0.000 1.012 177 N HN 0.417 nan 8.380 nan 0.000 0.423 178 N N 0.478 119.156 118.700 -0.035 0.000 2.270 178 N HA -0.086 4.654 4.740 0.000 0.000 0.181 178 N C 1.671 177.189 175.510 0.013 0.000 1.016 178 N CA 0.399 53.438 53.050 -0.019 0.000 0.870 178 N CB -0.433 38.049 38.487 -0.009 0.000 0.979 178 N HN 0.384 nan 8.380 nan 0.000 0.431 179 L N 0.443 121.673 121.223 0.010 0.000 2.012 179 L HA -0.138 4.202 4.340 0.000 0.000 0.210 179 L C 1.753 178.651 176.870 0.047 0.000 1.073 179 L CA 1.290 56.145 54.840 0.025 0.000 0.748 179 L CB -0.233 41.835 42.059 0.014 0.000 0.891 179 L HN 0.104 nan 8.230 nan 0.000 0.431 180 L N -0.652 120.592 121.223 0.035 0.000 2.056 180 L HA -0.227 4.114 4.340 0.000 0.000 0.207 180 L C 2.586 179.501 176.870 0.076 0.000 1.078 180 L CA 0.792 55.661 54.840 0.048 0.000 0.749 180 L CB -0.618 41.457 42.059 0.026 0.000 0.901 180 L HN 0.350 nan 8.230 nan 0.000 0.433 181 L N 0.467 121.731 121.223 0.069 0.000 1.990 181 L HA -0.150 4.190 4.340 0.000 0.000 0.213 181 L C 2.343 179.304 176.870 0.153 0.000 1.072 181 L CA 2.369 57.273 54.840 0.107 0.000 0.755 181 L CB -1.255 40.846 42.059 0.069 0.000 0.889 181 L HN 0.162 nan 8.230 nan 0.000 0.432 182 G N -1.550 107.336 108.800 0.143 0.000 2.418 182 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 182 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 182 G C 1.609 176.717 174.900 0.347 0.000 1.158 182 G CA 0.974 46.214 45.100 0.234 0.000 0.771 182 G HN 0.553 nan 8.290 nan 0.000 0.545 183 C N 0.745 120.173 119.300 0.212 0.000 2.429 183 C HA -0.036 4.424 4.460 0.000 0.000 0.277 183 C C 2.845 177.923 174.990 0.148 0.000 1.262 183 C CA 0.896 60.016 59.018 0.170 0.000 1.733 183 C CB -0.900 26.906 27.740 0.110 0.000 2.010 183 C HN 0.433 nan 8.230 nan 0.000 0.483 184 N N 0.746 119.529 118.700 0.137 0.000 2.166 184 N HA -0.121 4.619 4.740 0.000 0.000 0.186 184 N C 1.533 177.121 175.510 0.130 0.000 1.019 184 N CA 1.235 54.355 53.050 0.117 0.000 0.856 184 N CB -0.523 38.031 38.487 0.111 0.000 0.993 184 N HN 0.436 nan 8.380 nan 0.000 0.426 185 M N 1.074 120.783 119.600 0.183 0.000 2.099 185 M HA 0.087 4.567 4.480 0.000 0.000 0.262 185 M C 1.855 178.235 176.300 0.133 0.000 1.067 185 M CA 1.145 56.561 55.300 0.194 0.000 1.124 185 M CB -0.608 32.183 32.600 0.318 0.000 1.353 185 M HN 0.123 nan 8.290 nan 0.000 0.410 186 A N -0.933 121.955 122.820 0.113 0.000 1.908 186 A HA -0.162 4.158 4.320 0.000 0.000 0.218 186 A C 2.252 179.875 177.584 0.066 0.000 1.181 186 A CA 2.357 54.383 52.037 -0.018 0.000 0.627 186 A CB -1.208 17.775 19.000 -0.029 0.000 0.818 186 A HN 0.606 nan 8.150 nan 0.000 0.445 187 S N -0.579 115.166 115.700 0.074 0.000 2.368 187 S HA -0.127 4.343 4.470 0.000 0.000 0.224 187 S C 1.850 176.477 174.600 0.046 0.000 1.029 187 S CA 1.356 59.587 58.200 0.051 0.000 0.988 187 S CB -0.445 62.784 63.200 0.049 0.000 0.838 187 S HN 0.482 nan 8.310 nan 0.000 0.462 188 L N 2.085 123.347 121.223 0.066 0.000 2.046 188 L HA -0.047 4.293 4.340 0.000 0.000 0.208 188 L C 2.363 179.279 176.870 0.078 0.000 1.077 188 L CA 1.810 56.690 54.840 0.066 0.000 0.747 188 L CB -1.113 40.994 42.059 0.080 0.000 0.896 188 L HN 0.246 nan 8.230 nan 0.000 0.432 189 A N 0.146 123.030 122.820 0.107 0.000 1.859 189 A HA -0.299 4.021 4.320 0.000 0.000 0.217 189 A C 2.178 179.871 177.584 0.181 0.000 1.198 189 A CA 2.160 54.298 52.037 0.170 0.000 0.629 189 A CB -0.952 18.163 19.000 0.191 0.000 0.830 189 A HN 0.731 nan 8.150 nan 0.000 0.446 190 E N -0.188 120.058 120.200 0.076 0.000 2.150 190 E HA -0.005 4.346 4.350 0.000 0.000 0.193 190 E C 2.005 178.521 176.600 -0.141 0.000 0.985 190 E CA 1.072 57.327 56.400 -0.242 0.000 0.814 190 E CB -0.441 28.964 29.700 -0.491 0.000 0.752 190 E HN 0.485 nan 8.360 nan 0.000 0.466 191 A N 1.947 124.732 122.820 -0.058 0.000 1.902 191 A HA -0.097 4.223 4.320 0.000 0.000 0.217 191 A C 2.325 179.900 177.584 -0.015 0.000 1.181 191 A CA 1.244 53.258 52.037 -0.038 0.000 0.623 191 A CB -0.684 18.310 19.000 -0.010 0.000 0.818 191 A HN 0.273 nan 8.150 nan 0.000 0.443 192 L N -0.614 120.620 121.223 0.017 0.000 2.093 192 L HA -0.133 4.207 4.340 0.000 0.000 0.208 192 L C 2.504 179.391 176.870 0.030 0.000 1.085 192 L CA 0.876 55.736 54.840 0.034 0.000 0.755 192 L CB -0.502 41.596 42.059 0.066 0.000 0.904 192 L HN 0.243 nan 8.230 nan 0.000 0.435 193 V N -0.084 119.847 119.914 0.029 0.000 2.343 193 V HA -0.286 3.835 4.120 0.000 0.000 0.247 193 V C 2.399 178.483 176.094 -0.016 0.000 1.051 193 V CA 1.531 63.846 62.300 0.025 0.000 1.036 193 V CB -0.391 31.460 31.823 0.046 0.000 0.654 193 V HN 0.308 nan 8.190 nan 0.000 0.451 194 L N 1.391 122.582 121.223 -0.053 0.000 2.012 194 L HA -0.082 4.258 4.340 0.000 0.000 0.210 194 L C 2.353 179.206 176.870 -0.028 0.000 1.073 194 L CA 2.541 57.347 54.840 -0.057 0.000 0.748 194 L CB -1.319 40.693 42.059 -0.078 0.000 0.891 194 L HN 0.279 nan 8.230 nan 0.000 0.431 195 G N -1.310 107.480 108.800 -0.016 0.000 2.421 195 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 195 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 195 G C 1.532 176.432 174.900 0.001 0.000 1.171 195 G CA 1.061 46.157 45.100 -0.006 0.000 0.775 195 G HN 0.339 nan 8.290 nan 0.000 0.543 196 V N 0.975 120.894 119.914 0.009 0.000 2.295 196 V HA -0.145 3.975 4.120 0.000 0.000 0.246 196 V C 2.677 178.776 176.094 0.008 0.000 1.049 196 V CA 2.235 64.543 62.300 0.014 0.000 1.024 196 V CB -0.402 31.437 31.823 0.026 0.000 0.648 196 V HN 0.362 nan 8.190 nan 0.000 0.447 197 K N 0.227 120.629 120.400 0.003 0.000 2.152 197 K HA -0.174 4.146 4.320 0.000 0.000 0.206 197 K C 1.702 178.299 176.600 -0.005 0.000 1.048 197 K CA 1.989 58.275 56.287 -0.002 0.000 0.933 197 K CB -0.747 31.746 32.500 -0.011 0.000 0.721 197 K HN 0.568 nan 8.250 nan 0.000 0.447 198 C N -0.218 119.078 119.300 -0.008 0.000 2.613 198 C HA 0.411 4.872 4.460 0.000 0.000 0.273 198 C C 1.216 176.204 174.990 -0.003 0.000 1.304 198 C CA 0.105 59.118 59.018 -0.008 0.000 1.702 198 C CB -1.196 26.537 27.740 -0.012 0.000 1.792 198 C HN 0.717 nan 8.230 nan 0.000 0.588 199 G N 0.600 109.400 108.800 0.000 0.000 2.131 199 G HA2 -0.196 3.765 3.960 0.000 0.000 0.223 199 G HA3 -0.196 3.765 3.960 0.000 0.000 0.223 199 G C -0.140 174.762 174.900 0.004 0.000 0.990 199 G CA -0.403 44.698 45.100 0.003 0.000 0.671 199 G HN 0.509 nan 8.290 nan 0.000 0.521 200 L N 0.319 121.545 121.223 0.005 0.000 2.334 200 L HA 0.468 4.808 4.340 0.000 0.000 0.277 200 L C 0.952 177.828 176.870 0.011 0.000 1.075 200 L CA -0.721 54.123 54.840 0.007 0.000 0.804 200 L CB 1.060 43.122 42.059 0.006 0.000 1.174 200 L HN 0.016 nan 8.230 nan 0.000 0.438 201 K N 3.357 123.763 120.400 0.010 0.000 2.270 201 K HA 0.144 4.465 4.320 0.000 0.000 0.276 201 K C -1.594 175.015 176.600 0.016 0.000 1.023 201 K CA -1.432 54.862 56.287 0.013 0.000 0.955 201 K CB 0.997 33.503 32.500 0.010 0.000 0.975 201 K HN 0.245 nan 8.250 nan 0.000 0.471 202 P HA -0.204 nan 4.420 nan 0.000 0.216 202 P C 0.396 177.706 177.300 0.018 0.000 1.153 202 P CA 1.353 64.468 63.100 0.025 0.000 0.858 202 P CB 0.282 32.000 31.700 0.031 0.000 0.789 203 E N -0.954 119.254 120.200 0.012 0.000 2.070 203 E HA -0.171 4.179 4.350 0.000 0.000 0.197 203 E C 2.017 178.622 176.600 0.008 0.000 1.004 203 E CA 2.043 58.447 56.400 0.007 0.000 0.805 203 E CB -1.403 28.299 29.700 0.004 0.000 0.744 203 E HN 0.250 nan 8.360 nan 0.000 0.451 204 T N 0.474 115.033 114.554 0.008 0.000 2.708 204 T HA -0.167 4.183 4.350 0.000 0.000 0.266 204 T C 1.897 176.603 174.700 0.009 0.000 1.037 204 T CA 1.504 63.608 62.100 0.007 0.000 1.146 204 T CB -0.232 68.640 68.868 0.007 0.000 0.865 204 T HN 0.120 nan 8.240 nan 0.000 0.435 205 M N 0.839 120.446 119.600 0.011 0.000 2.108 205 M HA -0.162 4.318 4.480 0.000 0.000 0.261 205 M C 2.671 178.980 176.300 0.014 0.000 1.066 205 M CA 1.512 56.820 55.300 0.013 0.000 1.107 205 M CB -0.460 32.150 32.600 0.017 0.000 1.356 205 M HN 0.293 nan 8.290 nan 0.000 0.406 206 Q N 0.333 120.142 119.800 0.015 0.000 2.061 206 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 206 Q C 2.021 178.027 176.000 0.010 0.000 0.984 206 Q CA 1.543 57.354 55.803 0.013 0.000 0.846 206 Q CB -0.019 28.725 28.738 0.011 0.000 0.902 206 Q HN 0.344 nan 8.270 nan 0.000 0.421 207 E N 0.497 120.702 120.200 0.008 0.000 2.012 207 E HA -0.191 4.159 4.350 0.000 0.000 0.197 207 E C 2.016 178.621 176.600 0.009 0.000 1.007 207 E CA 1.389 57.793 56.400 0.007 0.000 0.816 207 E CB -0.379 29.324 29.700 0.006 0.000 0.762 207 E HN 0.405 nan 8.360 nan 0.000 0.451 208 I N 0.377 120.952 120.570 0.009 0.000 2.163 208 I HA -0.250 3.920 4.170 0.000 0.000 0.240 208 I C 2.509 178.633 176.117 0.010 0.000 1.081 208 I CA 0.866 62.172 61.300 0.008 0.000 1.353 208 I CB -0.209 37.795 38.000 0.007 0.000 1.054 208 I HN 0.068 nan 8.210 nan 0.000 0.407 209 I N 0.443 121.020 120.570 0.012 0.000 2.315 209 I HA -0.185 3.985 4.170 0.000 0.000 0.248 209 I C 2.609 178.736 176.117 0.016 0.000 1.117 209 I CA 1.423 62.731 61.300 0.014 0.000 1.404 209 I CB -0.921 37.089 38.000 0.016 0.000 1.071 209 I HN 0.281 nan 8.210 nan 0.000 0.419 210 G N 0.913 109.722 108.800 0.015 0.000 2.485 210 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 210 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 210 G C 1.556 176.466 174.900 0.017 0.000 1.115 210 G CA 0.668 45.778 45.100 0.016 0.000 0.751 210 G HN 0.365 nan 8.290 nan 0.000 0.567 211 K N -0.321 120.088 120.400 0.015 0.000 2.437 211 K HA 0.360 4.680 4.320 0.000 0.000 0.205 211 K C 0.219 176.827 176.600 0.014 0.000 1.026 211 K CA -0.187 56.109 56.287 0.014 0.000 1.153 211 K CB 0.673 33.180 32.500 0.011 0.000 0.863 211 K HN 0.192 nan 8.250 nan 0.000 0.502 212 S N -0.966 114.743 115.700 0.015 0.000 2.851 212 S HA 0.152 4.622 4.470 0.000 0.000 0.313 212 S C 0.750 175.360 174.600 0.016 0.000 1.163 212 S CA -0.541 57.668 58.200 0.014 0.000 0.850 212 S CB 1.202 64.409 63.200 0.011 0.000 1.245 212 S HN 0.175 nan 8.310 nan 0.000 0.558 213 S N 0.072 115.781 115.700 0.015 0.000 2.515 213 S HA 0.093 4.563 4.470 0.000 0.000 0.231 213 S C 1.580 176.191 174.600 0.018 0.000 0.987 213 S CA 0.865 59.075 58.200 0.016 0.000 0.936 213 S CB -0.629 62.578 63.200 0.012 0.000 0.766 213 S HN 0.856 nan 8.310 nan 0.000 0.528 214 G N 2.252 111.063 108.800 0.018 0.000 2.744 214 G HA2 0.025 3.985 3.960 0.000 0.000 0.211 214 G HA3 0.025 3.985 3.960 0.000 0.000 0.211 214 G C 0.647 175.564 174.900 0.028 0.000 1.143 214 G CA -0.543 44.570 45.100 0.021 0.000 0.788 214 G HN 0.736 nan 8.290 nan 0.000 0.534 215 R N 0.284 120.801 120.500 0.030 0.000 2.641 215 R HA 0.485 4.825 4.340 0.000 0.000 0.269 215 R C -0.491 175.838 176.300 0.048 0.000 1.074 215 R CA 0.225 56.346 56.100 0.035 0.000 1.133 215 R CB 0.598 30.918 30.300 0.033 0.000 1.029 215 R HN 0.127 nan 8.270 nan 0.000 0.488 216 S N 0.878 116.612 115.700 0.057 0.000 2.596 216 S HA 0.085 4.555 4.470 0.000 0.000 0.270 216 S C 0.064 174.725 174.600 0.102 0.000 1.155 216 S CA -0.939 57.312 58.200 0.086 0.000 0.827 216 S CB 0.825 64.078 63.200 0.087 0.000 1.130 216 S HN 0.770 nan 8.310 nan 0.000 0.467 217 Y N 1.922 122.243 120.300 0.034 0.000 2.207 217 Y HA -0.036 4.514 4.550 0.000 0.000 0.287 217 Y C 2.464 178.395 175.900 0.052 0.000 1.156 217 Y CA 2.434 60.556 58.100 0.036 0.000 1.182 217 Y CB -0.900 37.573 38.460 0.022 0.000 0.979 217 Y HN 0.921 nan 8.280 nan 0.000 0.521 218 A N 0.846 123.714 122.820 0.079 0.000 1.884 218 A HA -0.349 3.971 4.320 0.000 0.000 0.219 218 A C 2.492 180.051 177.584 -0.042 0.000 1.197 218 A CA 2.489 54.542 52.037 0.028 0.000 0.637 218 A CB -1.104 17.963 19.000 0.112 0.000 0.827 218 A HN 0.694 nan 8.150 nan 0.000 0.450 219 M N -0.164 119.430 119.600 -0.010 0.000 2.117 219 M HA -0.196 4.284 4.480 0.000 0.000 0.262 219 M C 2.177 178.449 176.300 -0.047 0.000 1.065 219 M CA 2.432 57.732 55.300 -0.001 0.000 1.114 219 M CB -0.324 32.288 32.600 0.020 0.000 1.361 219 M HN 0.681 nan 8.290 nan 0.000 0.408 220 E N -0.033 120.102 120.200 -0.109 0.000 2.152 220 E HA -0.136 4.214 4.350 0.000 0.000 0.192 220 E C 1.696 178.178 176.600 -0.198 0.000 0.983 220 E CA 1.175 57.499 56.400 -0.126 0.000 0.818 220 E CB -0.316 29.329 29.700 -0.092 0.000 0.758 220 E HN 0.577 nan 8.360 nan 0.000 0.467 221 A N 1.015 123.602 122.820 -0.389 0.000 1.930 221 A HA -0.037 4.283 4.320 0.000 0.000 0.215 221 A C 1.993 179.600 177.584 0.039 0.000 1.176 221 A CA 1.046 52.910 52.037 -0.288 0.000 0.632 221 A CB 0.026 18.693 19.000 -0.555 0.000 0.819 221 A HN 0.035 nan 8.150 nan 0.000 0.445 222 K N -1.645 118.798 120.400 0.070 0.000 2.350 222 K HA 0.228 4.548 4.320 0.000 0.000 0.196 222 K C 1.759 178.502 176.600 0.238 0.000 1.084 222 K CA 0.823 57.272 56.287 0.270 0.000 0.967 222 K CB -0.488 32.108 32.500 0.162 0.000 0.950 222 K HN 0.460 nan 8.250 nan 0.000 0.512 223 M N 1.971 121.639 119.600 0.113 0.000 2.084 223 M HA -0.185 4.296 4.480 0.000 0.000 0.259 223 M C 2.065 178.395 176.300 0.049 0.000 1.072 223 M CA 1.945 57.296 55.300 0.085 0.000 1.107 223 M CB -0.165 32.462 32.600 0.046 0.000 1.299 223 M HN 0.193 nan 8.290 nan 0.000 0.413 224 E N -0.731 119.476 120.200 0.011 0.000 2.051 224 E HA -0.206 4.144 4.350 0.000 0.000 0.189 224 E C 2.076 178.617 176.600 -0.098 0.000 0.979 224 E CA 1.142 57.522 56.400 -0.035 0.000 0.803 224 E CB -0.116 29.560 29.700 -0.039 0.000 0.761 224 E HN 0.527 nan 8.360 nan 0.000 0.451 225 K N -0.944 119.374 120.400 -0.136 0.000 2.103 225 K HA -0.101 4.219 4.320 0.000 0.000 0.204 225 K C 1.310 177.564 176.600 -0.576 0.000 1.052 225 K CA 1.282 57.342 56.287 -0.378 0.000 0.945 225 K CB 0.093 32.287 32.500 -0.510 0.000 0.722 225 K HN 0.089 nan 8.250 nan 0.000 0.443 226 F N -0.523 119.334 119.950 -0.155 0.000 2.532 226 F HA 0.198 4.725 4.527 0.000 0.000 0.278 226 F C 1.901 177.361 175.800 -0.566 0.000 0.975 226 F CA -0.213 57.578 58.000 -0.349 0.000 1.292 226 F CB -0.157 38.766 39.000 -0.128 0.000 1.112 226 F HN -0.169 nan 8.300 nan 0.000 0.703 227 I N 0.060 120.645 120.570 0.026 0.000 2.133 227 I HA -0.285 3.885 4.170 0.000 0.000 0.238 227 I C 2.254 178.374 176.117 0.006 0.000 1.074 227 I CA 1.642 63.011 61.300 0.114 0.000 1.342 227 I CB -0.413 37.722 38.000 0.225 0.000 1.053 227 I HN 0.126 nan 8.210 nan 0.000 0.404 228 M N 0.274 119.868 119.600 -0.012 0.000 2.175 228 M HA -0.155 4.325 4.480 0.000 0.000 0.264 228 M C 2.545 178.804 176.300 -0.069 0.000 1.063 228 M CA 1.941 57.228 55.300 -0.022 0.000 1.119 228 M CB -0.424 32.165 32.600 -0.018 0.000 1.377 228 M HN 0.367 nan 8.290 nan 0.000 0.415 229 S N -0.334 115.284 115.700 -0.138 0.000 2.402 229 S HA 0.018 4.488 4.470 0.000 0.000 0.229 229 S C 1.791 176.287 174.600 -0.174 0.000 1.021 229 S CA 1.000 59.103 58.200 -0.161 0.000 0.974 229 S CB -0.667 62.399 63.200 -0.223 0.000 0.800 229 S HN 0.668 nan 8.310 nan 0.000 0.484 230 G N 1.099 109.733 108.800 -0.277 0.000 2.184 230 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 230 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 230 G C -0.205 174.493 174.900 -0.336 0.000 0.975 230 G CA 0.360 45.307 45.100 -0.255 0.000 0.642 230 G HN 0.717 nan 8.290 nan 0.000 0.536 231 D N -0.271 119.886 120.400 -0.406 0.000 2.428 231 D HA 0.538 5.179 4.640 0.000 0.000 0.221 231 D C 0.524 176.692 176.300 -0.221 0.000 1.123 231 D CA -0.911 52.958 54.000 -0.220 0.000 0.869 231 D CB -0.152 40.553 40.800 -0.158 0.000 1.032 231 D HN 0.052 nan 8.370 nan 0.000 0.506 232 F N 1.763 121.832 119.950 0.198 0.000 2.641 232 F HA 0.358 4.885 4.527 0.000 0.000 0.302 232 F C 1.314 177.252 175.800 0.230 0.000 1.098 232 F CA -0.541 57.628 58.000 0.281 0.000 1.318 232 F CB 0.003 39.086 39.000 0.138 0.000 1.035 232 F HN 0.308 nan 8.300 nan 0.000 0.551 233 A N 0.419 123.418 122.820 0.300 0.000 2.462 233 A HA 0.544 4.864 4.320 0.000 0.000 0.243 233 A C 1.146 178.898 177.584 0.280 0.000 1.076 233 A CA 0.605 52.771 52.037 0.216 0.000 0.773 233 A CB -0.585 18.490 19.000 0.125 0.000 1.010 233 A HN 0.727 nan 8.150 nan 0.000 0.493 234 G N 1.152 110.075 108.800 0.206 0.000 2.525 234 G HA2 0.343 4.303 3.960 0.000 0.000 0.248 234 G HA3 0.343 4.303 3.960 0.000 0.000 0.248 234 G C 1.408 176.459 174.900 0.252 0.000 1.238 234 G CA 0.735 45.963 45.100 0.213 0.000 0.926 234 G HN 3.020 nan 8.290 nan 0.000 0.574 235 G N -1.035 107.962 108.800 0.328 0.000 2.550 235 G HA2 0.192 4.153 3.960 0.000 0.000 0.277 235 G HA3 0.192 4.153 3.960 0.000 0.000 0.277 235 G C 0.137 175.157 174.900 0.199 0.000 1.190 235 G CA 1.008 46.260 45.100 0.254 0.000 0.971 235 G HN 2.218 nan 8.290 nan 0.000 0.559 236 F N 2.757 122.659 119.950 -0.080 0.000 2.382 236 F HA 0.724 5.252 4.527 0.001 0.000 0.361 236 F C 0.716 176.472 175.800 -0.072 0.000 1.109 236 F CA -0.387 57.583 58.000 -0.050 0.000 1.031 236 F CB 0.808 39.782 39.000 -0.044 0.000 1.234 236 F HN 1.129 nan 8.300 nan 0.000 0.445 237 A N 7.193 129.739 122.820 -0.457 0.000 2.565 237 A HA 0.034 4.354 4.320 0.000 0.000 0.237 237 A C 1.580 178.872 177.584 -0.486 0.000 1.053 237 A CA 0.104 51.918 52.037 -0.371 0.000 0.755 237 A CB 0.041 18.879 19.000 -0.271 0.000 0.980 237 A HN 1.082 nan 8.150 nan 0.000 0.506 238 M N 1.099 120.535 119.600 -0.274 0.000 2.149 238 M HA -0.180 4.300 4.480 0.000 0.000 0.261 238 M C 0.898 177.047 176.300 -0.251 0.000 1.064 238 M CA 2.192 57.353 55.300 -0.231 0.000 1.102 238 M CB -0.257 32.296 32.600 -0.078 0.000 1.369 238 M HN 0.856 nan 8.290 nan 0.000 0.408 239 D N 0.442 120.713 120.400 -0.214 0.000 2.144 239 D HA -0.143 4.497 4.640 0.000 0.000 0.199 239 D C 1.998 178.195 176.300 -0.172 0.000 0.984 239 D CA 1.338 55.247 54.000 -0.152 0.000 0.834 239 D CB -0.296 40.431 40.800 -0.122 0.000 0.955 239 D HN 0.431 nan 8.370 nan 0.000 0.465 240 L N 0.206 121.223 121.223 -0.345 0.000 2.072 240 L HA -0.153 4.187 4.340 0.000 0.000 0.205 240 L C 2.519 179.191 176.870 -0.329 0.000 1.079 240 L CA 0.704 55.321 54.840 -0.373 0.000 0.752 240 L CB -0.330 41.353 42.059 -0.626 0.000 0.906 240 L HN -0.022 nan 8.230 nan 0.000 0.436 241 Q N -0.039 119.447 119.800 -0.523 0.000 2.124 241 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 241 Q C 2.101 177.925 176.000 -0.292 0.000 0.977 241 Q CA 1.934 57.573 55.803 -0.274 0.000 0.850 241 Q CB -0.273 28.193 28.738 -0.454 0.000 0.901 241 Q HN 0.507 nan 8.270 nan 0.000 0.429 242 H N -0.020 118.819 119.070 -0.385 0.000 2.353 242 H HA -0.016 4.540 4.556 0.001 0.000 0.300 242 H C 1.887 177.148 175.328 -0.110 0.000 1.090 242 H CA 2.062 57.977 56.048 -0.222 0.000 1.327 242 H CB 0.056 29.733 29.762 -0.142 0.000 1.383 242 H HN 0.236 nan 8.280 nan 0.000 0.508 243 K N -0.012 120.351 120.400 -0.061 0.000 2.032 243 K HA -0.188 4.133 4.320 0.000 0.000 0.209 243 K C 1.530 178.080 176.600 -0.083 0.000 1.048 243 K CA 1.985 58.234 56.287 -0.064 0.000 0.927 243 K CB -0.087 32.403 32.500 -0.017 0.000 0.712 243 K HN 0.363 nan 8.250 nan 0.000 0.441 244 D N 0.845 121.214 120.400 -0.051 0.000 2.123 244 D HA -0.164 4.476 4.640 0.000 0.000 0.196 244 D C 2.020 178.286 176.300 -0.056 0.000 0.992 244 D CA 1.023 55.013 54.000 -0.017 0.000 0.833 244 D CB -0.206 40.624 40.800 0.050 0.000 0.954 244 D HN 0.232 nan 8.370 nan 0.000 0.455 245 L N 0.492 121.651 121.223 -0.108 0.000 2.083 245 L HA -0.086 4.254 4.340 0.000 0.000 0.209 245 L C 2.574 179.371 176.870 -0.121 0.000 1.083 245 L CA 1.351 56.130 54.840 -0.101 0.000 0.752 245 L CB -0.654 41.342 42.059 -0.105 0.000 0.899 245 L HN 0.085 nan 8.230 nan 0.000 0.433 246 G N 0.043 108.728 108.800 -0.193 0.000 2.418 246 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 246 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 246 G C 1.628 176.485 174.900 -0.071 0.000 1.158 246 G CA 0.579 45.590 45.100 -0.149 0.000 0.771 246 G HN 0.238 nan 8.290 nan 0.000 0.545 247 L N 0.623 121.814 121.223 -0.054 0.000 2.083 247 L HA -0.055 4.285 4.340 0.000 0.000 0.209 247 L C 3.417 180.275 176.870 -0.019 0.000 1.083 247 L CA 0.919 55.744 54.840 -0.024 0.000 0.752 247 L CB -0.384 41.670 42.059 -0.009 0.000 0.899 247 L HN 0.312 nan 8.230 nan 0.000 0.433 248 A N 0.277 123.083 122.820 -0.023 0.000 1.883 248 A HA -0.191 4.129 4.320 0.000 0.000 0.217 248 A C 2.234 179.810 177.584 -0.013 0.000 1.186 248 A CA 1.552 53.580 52.037 -0.014 0.000 0.624 248 A CB -0.750 18.244 19.000 -0.010 0.000 0.822 248 A HN 0.366 nan 8.150 nan 0.000 0.444 249 L N -0.873 120.338 121.223 -0.020 0.000 2.083 249 L HA -0.193 4.147 4.340 0.000 0.000 0.209 249 L C 2.669 179.532 176.870 -0.011 0.000 1.083 249 L CA 1.697 56.528 54.840 -0.015 0.000 0.752 249 L CB -0.520 41.526 42.059 -0.022 0.000 0.899 249 L HN 0.606 nan 8.230 nan 0.000 0.433 250 E N 0.610 120.801 120.200 -0.014 0.000 2.051 250 E HA -0.258 4.092 4.350 0.000 0.000 0.192 250 E C 2.227 178.824 176.600 -0.005 0.000 0.991 250 E CA 1.321 57.716 56.400 -0.008 0.000 0.799 250 E CB 0.018 29.713 29.700 -0.008 0.000 0.748 250 E HN 0.455 nan 8.360 nan 0.000 0.449 251 A N 0.770 123.586 122.820 -0.005 0.000 1.933 251 A HA -0.089 4.231 4.320 0.000 0.000 0.218 251 A C 2.409 179.991 177.584 -0.003 0.000 1.175 251 A CA 1.716 53.751 52.037 -0.003 0.000 0.628 251 A CB -1.139 17.859 19.000 -0.003 0.000 0.814 251 A HN 0.459 nan 8.150 nan 0.000 0.444 252 G N -0.159 108.639 108.800 -0.003 0.000 2.418 252 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 252 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 252 G C 1.642 176.542 174.900 -0.001 0.000 1.158 252 G CA 1.295 46.394 45.100 -0.001 0.000 0.771 252 G HN 0.624 nan 8.290 nan 0.000 0.545 253 K N 0.557 120.956 120.400 -0.001 0.000 2.026 253 K HA -0.081 4.239 4.320 0.000 0.000 0.208 253 K C 2.342 178.941 176.600 -0.001 0.000 1.048 253 K CA 1.577 57.864 56.287 -0.000 0.000 0.929 253 K CB -0.206 32.294 32.500 -0.000 0.000 0.713 253 K HN 0.386 nan 8.250 nan 0.000 0.439 254 E N -0.833 119.366 120.200 -0.002 0.000 2.150 254 E HA -0.109 4.241 4.350 0.000 0.000 0.193 254 E C 1.641 178.240 176.600 -0.002 0.000 0.985 254 E CA 1.058 57.457 56.400 -0.002 0.000 0.814 254 E CB 0.017 29.716 29.700 -0.003 0.000 0.752 254 E HN 0.552 nan 8.360 nan 0.000 0.466 255 G N 0.208 109.007 108.800 -0.002 0.000 3.126 255 G HA2 -0.067 3.893 3.960 0.000 0.000 0.224 255 G HA3 -0.067 3.893 3.960 0.000 0.000 0.224 255 G C -0.038 174.861 174.900 -0.002 0.000 1.142 255 G CA -0.385 44.714 45.100 -0.003 0.000 0.759 255 G HN 0.064 nan 8.290 nan 0.000 0.550 256 N N -0.466 118.233 118.700 -0.001 0.000 2.714 256 N HA -0.144 4.596 4.740 0.000 0.000 0.253 256 N C -0.575 174.935 175.510 -0.000 0.000 1.024 256 N CA 0.805 53.855 53.050 -0.000 0.000 0.726 256 N CB -1.300 37.187 38.487 -0.001 0.000 0.908 256 N HN 0.180 nan 8.380 nan 0.000 0.542 257 V N 1.011 120.925 119.914 0.000 0.000 2.376 257 V HA 0.336 4.456 4.120 0.000 0.000 0.287 257 V C -1.867 174.228 176.094 0.003 0.000 1.015 257 V CA -1.409 60.891 62.300 0.001 0.000 0.834 257 V CB 1.995 33.818 31.823 -0.000 0.000 1.001 257 V HN 0.003 nan 8.190 nan 0.000 0.428 258 P HA 0.276 nan 4.420 nan 0.000 0.268 258 P C -0.506 176.799 177.300 0.008 0.000 1.205 258 P CA 0.074 63.178 63.100 0.006 0.000 0.771 258 P CB 0.478 32.182 31.700 0.007 0.000 0.858 259 L N 4.531 125.761 121.223 0.011 0.000 2.574 259 L HA 0.231 4.571 4.340 0.000 0.000 0.258 259 L C -1.524 175.358 176.870 0.021 0.000 1.520 259 L CA -1.221 53.628 54.840 0.015 0.000 0.775 259 L CB 1.604 43.670 42.059 0.013 0.000 1.028 259 L HN 0.285 nan 8.230 nan 0.000 0.516 260 P HA -0.161 nan 4.420 nan 0.000 0.216 260 P C 1.634 178.954 177.300 0.034 0.000 1.153 260 P CA 1.346 64.461 63.100 0.025 0.000 0.848 260 P CB 0.289 32.001 31.700 0.020 0.000 0.787 261 M N -0.514 119.107 119.600 0.035 0.000 2.086 261 M HA -0.076 4.404 4.480 0.000 0.000 0.261 261 M C 2.105 178.441 176.300 0.061 0.000 1.067 261 M CA 1.819 57.146 55.300 0.046 0.000 1.116 261 M CB -2.270 30.355 32.600 0.043 0.000 1.348 261 M HN -0.025 nan 8.290 nan 0.000 0.407 262 T N 1.371 115.957 114.554 0.053 0.000 2.708 262 T HA -0.080 4.270 4.350 0.000 0.000 0.266 262 T C 1.960 176.698 174.700 0.063 0.000 1.037 262 T CA 1.734 63.870 62.100 0.060 0.000 1.146 262 T CB -0.419 68.470 68.868 0.036 0.000 0.865 262 T HN 0.485 nan 8.240 nan 0.000 0.435 263 A N 1.822 124.671 122.820 0.048 0.000 1.908 263 A HA -0.106 4.214 4.320 0.000 0.000 0.218 263 A C 2.322 179.946 177.584 0.067 0.000 1.181 263 A CA 1.514 53.578 52.037 0.047 0.000 0.627 263 A CB -0.573 18.448 19.000 0.035 0.000 0.818 263 A HN 0.298 nan 8.150 nan 0.000 0.445 264 M N -0.527 119.115 119.600 0.070 0.000 2.099 264 M HA -0.052 4.428 4.480 0.000 0.000 0.262 264 M C 2.562 178.925 176.300 0.104 0.000 1.067 264 M CA 1.503 56.851 55.300 0.080 0.000 1.124 264 M CB -1.676 30.966 32.600 0.070 0.000 1.353 264 M HN 0.475 nan 8.290 nan 0.000 0.410 265 A N 0.124 123.018 122.820 0.123 0.000 1.917 265 A HA -0.177 4.143 4.320 0.000 0.000 0.219 265 A C 2.326 180.082 177.584 0.286 0.000 1.182 265 A CA 2.482 54.628 52.037 0.182 0.000 0.633 265 A CB -1.273 17.872 19.000 0.242 0.000 0.819 265 A HN 0.512 nan 8.150 nan 0.000 0.448 266 T N -0.043 114.647 114.554 0.227 0.000 2.720 266 T HA -0.168 4.182 4.350 0.000 0.000 0.268 266 T C 2.028 176.899 174.700 0.285 0.000 1.037 266 T CA 1.638 63.876 62.100 0.230 0.000 1.144 266 T CB -0.247 68.653 68.868 0.054 0.000 0.864 266 T HN 0.476 nan 8.240 nan 0.000 0.444 267 Q N 0.334 120.236 119.800 0.171 0.000 2.172 267 Q HA 0.153 4.493 4.340 0.000 0.000 0.200 267 Q C 2.425 178.458 176.000 0.055 0.000 0.964 267 Q CA 0.795 56.670 55.803 0.120 0.000 0.855 267 Q CB -0.458 28.329 28.738 0.081 0.000 0.918 267 Q HN 0.560 nan 8.270 nan 0.000 0.444 268 I N -0.216 120.369 120.570 0.025 0.000 2.179 268 I HA -0.248 3.922 4.170 0.000 0.000 0.242 268 I C 1.826 177.810 176.117 -0.222 0.000 1.088 268 I CA 1.074 62.289 61.300 -0.141 0.000 1.357 268 I CB -0.344 37.572 38.000 -0.141 0.000 1.051 268 I HN 0.026 nan 8.210 nan 0.000 0.409 269 F N 1.115 121.061 119.950 -0.007 0.000 2.216 269 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 269 F C 2.530 178.255 175.800 -0.124 0.000 1.085 269 F CA 1.506 59.489 58.000 -0.027 0.000 1.326 269 F CB -0.516 38.547 39.000 0.105 0.000 1.027 269 F HN 0.059 nan 8.300 nan 0.000 0.497 270 E N 0.353 120.596 120.200 0.071 0.000 2.110 270 E HA -0.112 4.238 4.350 0.000 0.000 0.193 270 E C 2.523 179.045 176.600 -0.129 0.000 0.988 270 E CA 1.363 57.688 56.400 -0.125 0.000 0.804 270 E CB -0.871 28.826 29.700 -0.005 0.000 0.745 270 E HN 0.277 nan 8.360 nan 0.000 0.458 271 G N -0.153 108.568 108.800 -0.132 0.000 2.446 271 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 271 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 271 G C 1.658 176.435 174.900 -0.204 0.000 1.168 271 G CA 0.871 45.857 45.100 -0.190 0.000 0.771 271 G HN 0.466 nan 8.290 nan 0.000 0.551 272 G N 0.404 109.077 108.800 -0.211 0.000 2.418 272 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 272 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 272 G C 1.972 176.785 174.900 -0.145 0.000 1.158 272 G CA 0.899 45.886 45.100 -0.187 0.000 0.771 272 G HN 0.455 nan 8.290 nan 0.000 0.545 273 R N 0.476 120.891 120.500 -0.142 0.000 2.096 273 R HA 0.064 4.404 4.340 0.000 0.000 0.235 273 R C 2.994 179.217 176.300 -0.128 0.000 1.127 273 R CA 1.092 57.102 56.100 -0.150 0.000 0.968 273 R CB -0.349 29.816 30.300 -0.224 0.000 0.861 273 R HN 0.339 nan 8.270 nan 0.000 0.440 274 A N 0.728 123.472 122.820 -0.127 0.000 1.978 274 A HA -0.147 4.173 4.320 0.000 0.000 0.220 274 A C 1.934 179.461 177.584 -0.094 0.000 1.170 274 A CA 1.333 53.309 52.037 -0.102 0.000 0.636 274 A CB -0.366 18.575 19.000 -0.097 0.000 0.810 274 A HN 0.226 nan 8.150 nan 0.000 0.448 275 M N -1.167 118.367 119.600 -0.111 0.000 2.618 275 M HA 0.176 4.657 4.480 0.000 0.000 0.240 275 M C 1.223 177.471 176.300 -0.087 0.000 1.123 275 M CA 0.743 55.982 55.300 -0.102 0.000 1.060 275 M CB 0.180 32.703 32.600 -0.128 0.000 1.535 275 M HN 0.608 nan 8.290 nan 0.000 0.507 276 G N 0.533 109.283 108.800 -0.084 0.000 2.137 276 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 276 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 276 G C 0.196 175.052 174.900 -0.072 0.000 1.002 276 G CA -0.363 44.695 45.100 -0.070 0.000 0.702 276 G HN 0.326 nan 8.290 nan 0.000 0.515 277 L N 1.041 122.209 121.223 -0.093 0.000 2.628 277 L HA 0.359 4.699 4.340 0.000 0.000 0.229 277 L C 2.561 179.379 176.870 -0.088 0.000 1.137 277 L CA 1.095 55.877 54.840 -0.097 0.000 0.909 277 L CB -0.404 41.571 42.059 -0.140 0.000 1.137 277 L HN 0.282 nan 8.230 nan 0.000 0.470 278 G N -0.047 108.701 108.800 -0.088 0.000 2.450 278 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 278 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 278 G C 1.822 176.667 174.900 -0.092 0.000 1.130 278 G CA 0.475 45.517 45.100 -0.097 0.000 0.760 278 G HN 0.333 nan 8.290 nan 0.000 0.557 279 R N 0.274 120.735 120.500 -0.065 0.000 2.276 279 R HA 0.202 4.542 4.340 0.000 0.000 0.196 279 R C 0.636 176.920 176.300 -0.027 0.000 0.961 279 R CA -0.003 56.068 56.100 -0.049 0.000 1.024 279 R CB 0.231 30.515 30.300 -0.027 0.000 0.940 279 R HN 0.433 nan 8.270 nan 0.000 0.480 280 E N 1.008 121.195 120.200 -0.022 0.000 2.345 280 E HA 0.001 4.351 4.350 0.000 0.000 0.259 280 E C -0.692 175.904 176.600 -0.007 0.000 1.117 280 E CA -0.540 55.877 56.400 0.029 0.000 0.913 280 E CB 0.597 30.318 29.700 0.034 0.000 1.057 280 E HN 0.002 nan 8.360 nan 0.000 0.432 281 D N 0.745 121.169 120.400 0.040 0.000 2.506 281 D HA -0.122 4.518 4.640 0.000 0.000 0.234 281 D C 1.194 177.452 176.300 -0.070 0.000 1.143 281 D CA 0.179 54.120 54.000 -0.099 0.000 0.871 281 D CB 0.647 41.191 40.800 -0.427 0.000 1.190 281 D HN 0.389 nan 8.370 nan 0.000 0.459 282 M N 2.009 121.563 119.600 -0.076 0.000 2.260 282 M HA -0.189 4.291 4.480 0.000 0.000 0.261 282 M C 1.770 178.173 176.300 0.172 0.000 1.066 282 M CA 1.900 57.232 55.300 0.053 0.000 1.082 282 M CB -0.881 31.730 32.600 0.020 0.000 1.388 282 M HN 0.297 nan 8.290 nan 0.000 0.419 283 S N 0.752 116.503 115.700 0.085 0.000 2.469 283 S HA 0.085 4.555 4.470 0.000 0.000 0.238 283 S C 2.101 176.702 174.600 0.002 0.000 0.998 283 S CA 0.706 58.994 58.200 0.145 0.000 0.957 283 S CB -0.924 62.413 63.200 0.228 0.000 0.764 283 S HN 0.654 nan 8.310 nan 0.000 0.514 284 A N 1.193 123.825 122.820 -0.314 0.000 2.186 284 A HA 0.050 4.370 4.320 0.000 0.000 0.219 284 A C 2.210 179.507 177.584 -0.477 0.000 1.159 284 A CA 1.156 52.626 52.037 -0.944 0.000 0.680 284 A CB -1.111 17.392 19.000 -0.828 0.000 0.787 284 A HN 0.542 nan 8.150 nan 0.000 0.467 285 V N -0.056 119.712 119.914 -0.243 0.000 2.546 285 V HA -0.270 3.850 4.120 0.000 0.000 0.254 285 V C 2.118 178.016 176.094 -0.327 0.000 1.076 285 V CA 2.069 64.194 62.300 -0.293 0.000 1.087 285 V CB -0.441 31.128 31.823 -0.423 0.000 0.674 285 V HN 0.680 nan 8.190 nan 0.000 0.470 286 I N -0.296 120.159 120.570 -0.191 0.000 2.315 286 I HA -0.320 3.850 4.170 0.000 0.000 0.251 286 I C 2.428 178.478 176.117 -0.112 0.000 1.125 286 I CA 1.825 63.089 61.300 -0.060 0.000 1.392 286 I CB -0.208 37.830 38.000 0.064 0.000 1.065 286 I HN 0.346 nan 8.210 nan 0.000 0.424 287 K N -0.210 120.058 120.400 -0.221 0.000 2.209 287 K HA -0.138 4.182 4.320 0.000 0.000 0.204 287 K C 1.891 178.365 176.600 -0.211 0.000 1.048 287 K CA 1.237 57.413 56.287 -0.184 0.000 0.940 287 K CB -0.141 32.220 32.500 -0.231 0.000 0.729 287 K HN 0.273 nan 8.250 nan 0.000 0.451 288 V N 0.392 120.083 119.914 -0.371 0.000 2.252 288 V HA -0.262 3.858 4.120 0.000 0.000 0.249 288 V C 1.835 177.680 176.094 -0.414 0.000 1.056 288 V CA 1.992 63.970 62.300 -0.538 0.000 1.022 288 V CB -0.560 30.691 31.823 -0.953 0.000 0.641 288 V HN 0.455 nan 8.190 nan 0.000 0.445 289 W N -0.091 121.165 121.300 -0.073 0.000 2.436 289 W HA -0.039 4.622 4.660 0.002 0.000 0.284 289 W C 2.469 178.967 176.519 -0.034 0.000 1.225 289 W CA 0.570 57.884 57.345 -0.051 0.000 1.271 289 W CB -0.213 29.217 29.460 -0.050 0.000 1.114 289 W HN 0.247 nan 8.180 nan 0.000 0.559 290 E N 0.662 120.950 120.200 0.147 0.000 2.031 290 E HA -0.313 4.038 4.350 0.000 0.000 0.193 290 E C 2.053 178.688 176.600 0.059 0.000 0.994 290 E CA 1.509 57.965 56.400 0.092 0.000 0.800 290 E CB -0.440 29.296 29.700 0.059 0.000 0.752 290 E HN 0.365 nan 8.360 nan 0.000 0.447 291 Q N 0.588 120.398 119.800 0.016 0.000 2.096 291 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 291 Q C 2.158 178.173 176.000 0.026 0.000 0.982 291 Q CA 1.537 57.341 55.803 0.003 0.000 0.850 291 Q CB -0.061 28.654 28.738 -0.039 0.000 0.901 291 Q HN 0.276 nan 8.270 nan 0.000 0.422 292 M N -0.185 119.448 119.600 0.055 0.000 2.254 292 M HA -0.097 4.383 4.480 0.000 0.000 0.265 292 M C 1.751 178.103 176.300 0.086 0.000 1.066 292 M CA 1.871 57.220 55.300 0.082 0.000 1.123 292 M CB 0.151 32.843 32.600 0.154 0.000 1.388 292 M HN 0.395 nan 8.290 nan 0.000 0.425 293 T N -4.253 110.360 114.554 0.099 0.000 3.040 293 T HA 0.319 4.669 4.350 0.000 0.000 0.252 293 T C 1.467 176.196 174.700 0.050 0.000 1.064 293 T CA 0.730 62.873 62.100 0.073 0.000 1.110 293 T CB 0.238 69.152 68.868 0.078 0.000 0.921 293 T HN 0.570 nan 8.240 nan 0.000 0.480 294 G N 0.992 109.821 108.800 0.049 0.000 2.179 294 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 294 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 294 G C 0.090 175.014 174.900 0.039 0.000 0.977 294 G CA 0.027 45.150 45.100 0.037 0.000 0.641 294 G HN 0.739 nan 8.290 nan 0.000 0.533 295 V N 1.243 121.187 119.914 0.049 0.000 2.508 295 V HA 0.559 4.679 4.120 0.000 0.000 0.281 295 V C 0.883 177.011 176.094 0.057 0.000 1.041 295 V CA 0.622 62.951 62.300 0.048 0.000 1.016 295 V CB 1.619 33.471 31.823 0.048 0.000 0.984 295 V HN 0.482 nan 8.190 nan 0.000 0.478 296 S N 3.938 119.669 115.700 0.051 0.000 2.422 296 S HA 0.457 4.928 4.470 0.000 0.000 0.308 296 S C 0.456 175.094 174.600 0.063 0.000 1.097 296 S CA -0.659 57.576 58.200 0.058 0.000 1.099 296 S CB 1.375 64.604 63.200 0.049 0.000 0.976 296 S HN 0.442 nan 8.310 nan 0.000 0.471 297 V N 4.669 124.632 119.914 0.082 0.000 2.627 297 V HA 0.032 4.152 4.120 0.000 0.000 0.239 297 V C 2.198 178.349 176.094 0.095 0.000 1.077 297 V CA 0.901 63.252 62.300 0.086 0.000 1.103 297 V CB -0.766 31.119 31.823 0.105 0.000 0.802 297 V HN 0.814 nan 8.190 nan 0.000 0.482 298 S N 1.018 116.799 115.700 0.135 0.000 2.520 298 S HA -0.040 4.431 4.470 0.000 0.000 0.249 298 S C 1.196 175.841 174.600 0.076 0.000 0.983 298 S CA 0.744 59.035 58.200 0.153 0.000 0.958 298 S CB -0.678 62.691 63.200 0.282 0.000 0.750 298 S HN 0.686 nan 8.310 nan 0.000 0.527 299 G N 0.740 109.576 108.800 0.060 0.000 2.636 299 G HA2 0.472 4.432 3.960 0.000 0.000 0.246 299 G HA3 0.472 4.432 3.960 0.000 0.000 0.246 299 G C 0.618 175.528 174.900 0.017 0.000 1.216 299 G CA -0.253 44.866 45.100 0.031 0.000 0.854 299 G HN 0.385 nan 8.290 nan 0.000 0.572 300 G N 0.000 108.801 108.800 0.002 0.000 5.446 300 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 300 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 300 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925