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 1izl_1_L DATA FIRST_RESID 1 DATA SEQUENCE MGLPWYRVHT VLINDPGRLI AAHLMHTALV AGWAGSMALY ELATFDPSDP DATA SEQUENCE VLNPMWRQGM FVLPFMARLG VTGSWSGXXX XXETGIDPGF WSFEGVALAH DATA SEQUENCE IVLSGLLFLA ACWHWVYWDL ELFRDEXXXX PALDLPKMFG IHLFLAGLLC DATA SEQUENCE FGFGAFHLTG LFGPGMWVSD PXXXXXXXQP VAPEWGPDGF NPYNPGGVVA DATA SEQUENCE HHIAAGIVGI IAGLFHILVR PPQRLYKALR MGNIETVLSS SIAAVFFAAF DATA SEQUENCE VVAGTMWYXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGGELNGQT FTDPPTVKSY ARKAIFGEIF EFDTETLNSD GIFRTSPRGW DATA SEQUENCE FTFAHAVFAL LFFFGHIWHG ARTLFRDVXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????? VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N 0.371 109.180 108.800 0.015 0.000 2.682 2 G HA2 0.693 4.653 3.960 -0.001 0.000 0.221 2 G HA3 0.693 4.653 3.960 -0.001 0.000 0.221 2 G C 1.206 176.117 174.900 0.019 0.000 1.386 2 G CA 2.185 47.295 45.100 0.016 0.000 0.909 2 G HN 2.668 nan 8.290 nan 0.000 0.558 3 L N -0.858 120.376 121.223 0.018 0.000 0.588 3 L HA 0.064 4.404 4.340 -0.001 0.000 0.356 3 L C -1.889 174.995 176.870 0.023 0.000 0.998 3 L CA 0.028 54.881 54.840 0.021 0.000 1.223 3 L CB -2.531 39.541 42.059 0.021 0.000 0.010 3 L HN 0.665 nan 8.230 nan 0.000 0.092 4 P HA 0.495 nan 4.420 nan 0.000 0.276 4 P C 1.233 178.552 177.300 0.032 0.000 1.230 4 P CA 2.031 65.148 63.100 0.028 0.000 0.776 4 P CB 0.437 32.156 31.700 0.031 0.000 0.888 5 W N -0.019 121.299 121.300 0.031 0.000 1.437 5 W HA -0.290 4.369 4.660 -0.001 0.000 0.269 5 W C 1.035 177.577 176.519 0.037 0.000 1.682 5 W CA 1.954 59.320 57.345 0.035 0.000 2.084 5 W CB -2.377 27.107 29.460 0.041 0.000 1.127 5 W HN 0.903 nan 8.180 nan 0.000 0.444 6 Y N -3.643 116.680 120.300 0.038 0.000 2.204 6 Y HA 0.732 5.281 4.550 -0.001 0.000 0.225 6 Y C 1.566 177.486 175.900 0.032 0.000 1.803 6 Y CA 1.866 59.989 58.100 0.038 0.000 1.003 6 Y CB -0.927 37.563 38.460 0.049 0.000 3.850 6 Y HN 1.944 nan 8.280 nan 0.000 0.256 7 R N 0.281 120.800 120.500 0.032 0.000 2.629 7 R HA 0.789 5.128 4.340 -0.001 0.000 0.386 7 R C -0.049 176.259 176.300 0.013 0.000 1.071 7 R CA 0.988 57.101 56.100 0.021 0.000 1.104 7 R CB 0.087 30.398 30.300 0.018 0.000 1.370 7 R HN 2.566 nan 8.270 nan 0.000 0.574 8 V N -2.636 117.289 119.914 0.020 0.000 3.077 8 V HA 0.678 4.798 4.120 -0.001 0.000 0.299 8 V C -0.032 176.079 176.094 0.028 0.000 1.276 8 V CA -0.677 61.628 62.300 0.009 0.000 0.993 8 V CB 0.887 32.701 31.823 -0.015 0.000 1.076 8 V HN 0.875 nan 8.190 nan 0.000 0.434 9 H N 2.092 121.178 119.070 0.027 0.000 3.412 9 H HA 0.599 5.155 4.556 -0.001 0.000 0.240 9 H C 0.852 176.216 175.328 0.059 0.000 1.213 9 H CA 0.700 56.776 56.048 0.047 0.000 1.497 9 H CB -0.322 29.468 29.762 0.047 0.000 1.619 9 H HN 2.002 nan 8.280 nan 0.000 0.508 10 T N 2.096 116.690 114.554 0.065 0.000 3.273 10 T HA 0.568 4.917 4.350 -0.001 0.000 0.254 10 T C 1.360 176.100 174.700 0.066 0.000 1.002 10 T CA 0.613 62.758 62.100 0.075 0.000 0.913 10 T CB -0.992 67.922 68.868 0.076 0.000 1.056 10 T HN 1.008 nan 8.240 nan 0.000 0.576 11 V N -0.236 119.721 119.914 0.070 0.000 4.129 11 V HA 0.827 4.947 4.120 -0.001 0.000 0.269 11 V C 2.201 178.330 176.094 0.059 0.000 1.086 11 V CA 0.425 62.765 62.300 0.065 0.000 0.790 11 V CB -0.511 31.367 31.823 0.092 0.000 1.195 11 V HN 1.691 nan 8.190 nan 0.000 0.397 12 L N -2.549 118.706 121.223 0.054 0.000 5.895 12 L HA 0.196 4.535 4.340 -0.001 0.000 0.053 12 L C 3.468 180.353 176.870 0.024 0.000 2.741 12 L CA 4.640 59.505 54.840 0.043 0.000 1.500 12 L CB -2.069 40.028 42.059 0.063 0.000 2.928 12 L HN 3.029 nan 8.230 nan 0.000 1.023 13 I N -3.642 116.945 120.570 0.029 0.000 4.877 13 I HA -0.027 4.142 4.170 -0.001 0.000 0.039 13 I C 2.077 178.199 176.117 0.008 0.000 0.634 13 I CA 4.553 65.865 61.300 0.019 0.000 0.350 13 I CB -1.982 36.027 38.000 0.016 0.000 0.401 13 I HN 3.062 nan 8.210 nan 0.000 0.151 14 N N 1.912 120.611 118.700 -0.001 0.000 2.920 14 N HA 0.612 5.351 4.740 -0.001 0.000 0.310 14 N C -0.121 175.379 175.510 -0.016 0.000 1.384 14 N CA 1.746 54.791 53.050 -0.008 0.000 1.083 14 N CB -0.356 38.124 38.487 -0.012 0.000 1.389 14 N HN 2.527 nan 8.380 nan 0.000 0.521 15 D N 0.791 121.184 120.400 -0.012 0.000 2.330 15 D HA 0.401 5.040 4.640 -0.001 0.000 0.249 15 D C -1.914 174.383 176.300 -0.006 0.000 1.306 15 D CA -0.834 53.153 54.000 -0.022 0.000 0.956 15 D CB 1.242 42.018 40.800 -0.040 0.000 1.261 15 D HN 0.217 nan 8.370 nan 0.000 0.544 16 P HA 0.031 nan 4.420 nan 0.000 0.225 16 P C 1.711 179.006 177.300 -0.008 0.000 1.156 16 P CA 1.125 64.222 63.100 -0.003 0.000 0.787 16 P CB 0.432 32.129 31.700 -0.005 0.000 0.802 17 G N 0.349 109.146 108.800 -0.004 0.000 2.395 17 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.214 17 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.214 17 G C 1.992 176.922 174.900 0.050 0.000 1.177 17 G CA 0.909 46.016 45.100 0.012 0.000 0.794 17 G HN 0.379 nan 8.290 nan 0.000 0.532 18 R N 0.005 120.538 120.500 0.055 0.000 2.189 18 R HA 0.464 4.803 4.340 -0.001 0.000 0.218 18 R C 2.730 179.123 176.300 0.155 0.000 1.074 18 R CA 1.607 57.806 56.100 0.165 0.000 0.991 18 R CB -1.588 28.766 30.300 0.091 0.000 0.883 18 R HN 0.727 nan 8.270 nan 0.000 0.457 19 L N -0.205 121.063 121.223 0.076 0.000 2.179 19 L HA 0.382 4.722 4.340 -0.001 0.000 0.208 19 L C 3.078 179.969 176.870 0.036 0.000 1.096 19 L CA 2.155 57.029 54.840 0.058 0.000 0.779 19 L CB -1.492 40.588 42.059 0.035 0.000 0.922 19 L HN 0.665 nan 8.230 nan 0.000 0.443 20 I N -1.491 119.077 120.570 -0.002 0.000 2.876 20 I HA 0.465 4.635 4.170 -0.001 0.000 0.264 20 I C 2.696 178.787 176.117 -0.044 0.000 1.204 20 I CA 1.850 63.117 61.300 -0.055 0.000 1.485 20 I CB -1.263 36.643 38.000 -0.156 0.000 1.103 20 I HN 0.618 nan 8.210 nan 0.000 0.446 21 A N 0.271 123.106 122.820 0.025 0.000 1.903 21 A HA 0.354 4.673 4.320 -0.001 0.000 0.213 21 A C 2.581 180.216 177.584 0.085 0.000 1.185 21 A CA 1.388 53.485 52.037 0.100 0.000 0.628 21 A CB -0.831 18.312 19.000 0.239 0.000 0.830 21 A HN 1.242 nan 8.150 nan 0.000 0.446 22 A N -1.286 121.591 122.820 0.095 0.000 2.167 22 A HA 0.172 4.491 4.320 -0.001 0.000 0.214 22 A C 1.910 179.523 177.584 0.048 0.000 1.151 22 A CA 1.727 53.803 52.037 0.065 0.000 0.735 22 A CB -1.137 17.916 19.000 0.090 0.000 0.802 22 A HN 0.949 nan 8.150 nan 0.000 0.467 23 H N -2.418 116.678 119.070 0.044 0.000 2.520 23 H HA 0.438 4.993 4.556 -0.001 0.000 0.279 23 H C 2.021 177.370 175.328 0.035 0.000 0.990 23 H CA 1.556 57.625 56.048 0.036 0.000 1.288 23 H CB -0.455 29.324 29.762 0.028 0.000 1.446 23 H HN 0.628 nan 8.280 nan 0.000 0.538 24 L N -0.556 120.690 121.223 0.038 0.000 2.221 24 L HA 0.451 4.790 4.340 -0.001 0.000 0.202 24 L C 3.070 179.977 176.870 0.061 0.000 1.074 24 L CA 2.321 57.190 54.840 0.047 0.000 0.795 24 L CB -1.853 40.239 42.059 0.053 0.000 0.960 24 L HN 0.816 nan 8.230 nan 0.000 0.458 25 M N -0.136 119.502 119.600 0.063 0.000 2.229 25 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 25 M C 2.330 178.675 176.300 0.074 0.000 1.063 25 M CA 2.768 58.117 55.300 0.083 0.000 1.114 25 M CB -2.552 30.080 32.600 0.052 0.000 1.387 25 M HN 1.122 nan 8.290 nan 0.000 0.420 26 H N -0.979 118.121 119.070 0.050 0.000 2.535 26 H HA 0.416 4.971 4.556 -0.001 0.000 0.273 26 H C 2.175 177.526 175.328 0.038 0.000 0.983 26 H CA 2.126 58.198 56.048 0.040 0.000 1.238 26 H CB -1.090 28.692 29.762 0.032 0.000 1.412 26 H HN 0.782 nan 8.280 nan 0.000 0.562 27 T N -0.736 113.843 114.554 0.041 0.000 3.014 27 T HA 0.414 4.763 4.350 -0.001 0.000 0.263 27 T C 2.319 177.041 174.700 0.036 0.000 1.078 27 T CA 1.640 63.763 62.100 0.037 0.000 1.135 27 T CB -0.341 68.550 68.868 0.037 0.000 0.895 27 T HN 0.726 nan 8.240 nan 0.000 0.480 28 A N 0.143 122.989 122.820 0.044 0.000 2.169 28 A HA 0.602 4.921 4.320 -0.001 0.000 0.210 28 A C 2.368 179.967 177.584 0.025 0.000 1.168 28 A CA 0.975 53.036 52.037 0.039 0.000 0.813 28 A CB -0.495 18.541 19.000 0.059 0.000 0.861 28 A HN 0.854 nan 8.150 nan 0.000 0.481 29 L N -1.393 119.847 121.223 0.029 0.000 2.591 29 L HA 0.604 4.944 4.340 -0.001 0.000 0.228 29 L C 2.071 178.945 176.870 0.006 0.000 1.133 29 L CA 1.572 56.418 54.840 0.010 0.000 0.880 29 L CB -1.498 40.575 42.059 0.023 0.000 1.033 29 L HN 0.552 nan 8.230 nan 0.000 0.450 30 V N -2.913 117.009 119.914 0.014 0.000 3.455 30 V HA 0.581 4.700 4.120 -0.001 0.000 0.250 30 V C 2.412 178.514 176.094 0.013 0.000 1.230 30 V CA 1.549 63.858 62.300 0.015 0.000 1.105 30 V CB -0.021 31.815 31.823 0.021 0.000 0.850 30 V HN 0.483 nan 8.190 nan 0.000 0.461 31 A N 0.099 122.928 122.820 0.014 0.000 2.044 31 A HA 0.372 4.692 4.320 -0.001 0.000 0.213 31 A C 2.235 179.822 177.584 0.005 0.000 1.169 31 A CA 1.503 53.547 52.037 0.013 0.000 0.724 31 A CB -0.446 18.564 19.000 0.017 0.000 0.840 31 A HN 0.830 nan 8.150 nan 0.000 0.463 32 G N -2.426 106.373 108.800 -0.002 0.000 2.603 32 G HA2 0.109 4.068 3.960 -0.001 0.000 0.214 32 G HA3 0.109 4.068 3.960 -0.001 0.000 0.214 32 G C 1.354 176.240 174.900 -0.023 0.000 1.140 32 G CA 1.107 46.199 45.100 -0.014 0.000 0.800 32 G HN 0.769 nan 8.290 nan 0.000 0.533 33 W N 0.207 121.495 121.300 -0.020 0.000 2.576 33 W HA 0.600 5.259 4.660 -0.001 0.000 0.275 33 W C 2.477 178.986 176.519 -0.017 0.000 1.241 33 W CA 0.980 58.311 57.345 -0.024 0.000 1.328 33 W CB -0.242 29.206 29.460 -0.020 0.000 1.092 33 W HN 0.358 nan 8.180 nan 0.000 0.586 34 A N 0.234 123.049 122.820 -0.008 0.000 2.147 34 A HA 0.378 4.697 4.320 -0.001 0.000 0.211 34 A C 2.321 179.901 177.584 -0.006 0.000 1.160 34 A CA 1.586 53.619 52.037 -0.006 0.000 0.781 34 A CB -0.961 18.041 19.000 0.004 0.000 0.842 34 A HN 0.744 nan 8.150 nan 0.000 0.475 35 G N -0.579 108.218 108.800 -0.004 0.000 2.426 35 G HA2 0.188 4.147 3.960 -0.001 0.000 0.214 35 G HA3 0.188 4.147 3.960 -0.001 0.000 0.214 35 G C 1.684 176.582 174.900 -0.004 0.000 1.156 35 G CA 1.294 46.393 45.100 -0.001 0.000 0.802 35 G HN 0.655 nan 8.290 nan 0.000 0.534 36 S N -0.063 115.631 115.700 -0.011 0.000 2.461 36 S HA 0.337 4.806 4.470 -0.001 0.000 0.228 36 S C 2.259 176.850 174.600 -0.015 0.000 1.005 36 S CA 1.701 59.893 58.200 -0.014 0.000 0.942 36 S CB -0.390 62.795 63.200 -0.024 0.000 0.776 36 S HN 0.572 nan 8.310 nan 0.000 0.514 37 M N 0.299 119.888 119.600 -0.018 0.000 2.561 37 M HA 0.735 5.215 4.480 -0.001 0.000 0.238 37 M C 2.136 178.423 176.300 -0.020 0.000 1.131 37 M CA 1.167 56.453 55.300 -0.023 0.000 1.046 37 M CB -1.448 31.134 32.600 -0.030 0.000 1.532 37 M HN 0.640 nan 8.290 nan 0.000 0.497 38 A N -0.262 122.553 122.820 -0.008 0.000 2.169 38 A HA 0.546 4.866 4.320 -0.001 0.000 0.212 38 A C 1.678 179.274 177.584 0.020 0.000 1.153 38 A CA 1.499 53.538 52.037 0.003 0.000 0.756 38 A CB -0.565 18.440 19.000 0.009 0.000 0.813 38 A HN 1.574 nan 8.150 nan 0.000 0.471 39 L N -3.354 117.879 121.223 0.016 0.000 3.069 39 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 39 L C 1.608 178.480 176.870 0.005 0.000 1.201 39 L CA 0.669 55.524 54.840 0.025 0.000 1.015 39 L CB -1.804 40.277 42.059 0.037 0.000 1.371 39 L HN 0.718 nan 8.230 nan 0.000 0.574 40 Y N -1.879 118.417 120.300 -0.007 0.000 2.526 40 Y HA 0.549 5.099 4.550 -0.001 0.000 0.265 40 Y C 1.772 177.659 175.900 -0.022 0.000 1.092 40 Y CA 1.772 59.863 58.100 -0.015 0.000 1.277 40 Y CB 0.468 38.916 38.460 -0.019 0.000 1.228 40 Y HN 0.551 nan 8.280 nan 0.000 0.507 41 E N -0.545 119.640 120.200 -0.026 0.000 2.676 41 E HA 0.627 4.977 4.350 -0.001 0.000 0.222 41 E C 0.905 177.482 176.600 -0.037 0.000 0.968 41 E CA 1.054 57.433 56.400 -0.036 0.000 1.090 41 E CB -0.205 29.466 29.700 -0.048 0.000 1.066 41 E HN 1.296 nan 8.360 nan 0.000 0.496 42 L N -1.630 119.580 121.223 -0.022 0.000 2.678 42 L HA 0.864 5.203 4.340 -0.001 0.000 0.187 42 L C 2.194 179.069 176.870 0.008 0.000 1.073 42 L CA 0.772 55.605 54.840 -0.011 0.000 0.883 42 L CB -0.621 41.435 42.059 -0.004 0.000 1.501 42 L HN 0.709 nan 8.230 nan 0.000 0.488 43 A N -0.229 122.606 122.820 0.026 0.000 3.105 43 A HA 0.615 4.935 4.320 -0.001 0.000 0.272 43 A C 1.062 178.638 177.584 -0.014 0.000 1.466 43 A CA 1.268 53.323 52.037 0.030 0.000 1.101 43 A CB -1.195 17.872 19.000 0.112 0.000 1.065 43 A HN 1.681 nan 8.150 nan 0.000 0.643 44 T N -3.796 110.743 114.554 -0.025 0.000 3.523 44 T HA 0.314 4.664 4.350 -0.001 0.000 0.288 44 T C 1.271 175.952 174.700 -0.033 0.000 0.849 44 T CA 1.117 63.197 62.100 -0.033 0.000 0.961 44 T CB -0.562 68.292 68.868 -0.023 0.000 1.179 44 T HN 0.950 nan 8.240 nan 0.000 0.598 45 F N 1.973 121.906 119.950 -0.028 0.000 2.694 45 F HA 0.608 5.134 4.527 -0.001 0.000 0.292 45 F C 1.143 176.927 175.800 -0.028 0.000 1.121 45 F CA 1.226 59.209 58.000 -0.028 0.000 1.352 45 F CB -0.894 38.089 39.000 -0.028 0.000 1.107 45 F HN 0.647 nan 8.300 nan 0.000 0.597 46 D N 0.958 121.342 120.400 -0.027 0.000 2.425 46 D HA 0.572 5.212 4.640 -0.001 0.000 0.274 46 D C -1.213 175.073 176.300 -0.023 0.000 1.242 46 D CA -0.443 53.543 54.000 -0.023 0.000 1.060 46 D CB -1.105 39.683 40.800 -0.020 0.000 1.112 46 D HN 0.654 nan 8.370 nan 0.000 0.561 47 P HA 0.620 nan 4.420 nan 0.000 0.275 47 P C 0.081 177.366 177.300 -0.024 0.000 1.227 47 P CA 1.211 64.302 63.100 -0.015 0.000 0.781 47 P CB 0.608 32.306 31.700 -0.003 0.000 0.906 48 S N -0.804 114.875 115.700 -0.036 0.000 2.883 48 S HA 0.485 4.955 4.470 -0.001 0.000 0.227 48 S C 0.514 175.080 174.600 -0.056 0.000 0.779 48 S CA 0.974 59.138 58.200 -0.060 0.000 1.232 48 S CB -0.539 62.595 63.200 -0.110 0.000 1.314 48 S HN 0.908 nan 8.310 nan 0.000 0.554 49 D N 1.223 121.602 120.400 -0.034 0.000 2.376 49 D HA 0.809 5.449 4.640 -0.001 0.000 0.281 49 D C -0.005 176.284 176.300 -0.019 0.000 1.215 49 D CA 0.132 54.115 54.000 -0.027 0.000 1.062 49 D CB -1.310 39.479 40.800 -0.018 0.000 1.124 49 D HN 0.379 nan 8.370 nan 0.000 0.550 50 P HA 0.403 nan 4.420 nan 0.000 0.206 50 P C 1.942 179.243 177.300 0.002 0.000 1.209 50 P CA 4.139 67.236 63.100 -0.005 0.000 0.923 50 P CB -1.064 30.634 31.700 -0.004 0.000 0.761 51 V N -2.186 117.730 119.914 0.003 0.000 0.660 51 V HA -0.170 3.949 4.120 -0.001 0.000 0.092 51 V C 3.107 179.208 176.094 0.011 0.000 1.212 51 V CA 5.379 67.684 62.300 0.008 0.000 3.197 51 V CB -1.690 30.138 31.823 0.009 0.000 0.416 51 V HN 2.024 nan 8.190 nan 0.000 0.405 52 L N -4.117 117.114 121.223 0.013 0.000 3.782 52 L HA -0.185 4.155 4.340 -0.001 0.000 0.053 52 L C 2.648 179.528 176.870 0.017 0.000 4.256 52 L CA 4.926 59.776 54.840 0.016 0.000 0.725 52 L CB -2.327 39.741 42.059 0.014 0.000 3.466 52 L HN 2.878 nan 8.230 nan 0.000 0.901 53 N N 1.090 119.798 118.700 0.014 0.000 2.376 53 N HA 0.538 5.277 4.740 -0.001 0.000 0.177 53 N C 0.062 175.581 175.510 0.015 0.000 1.024 53 N CA 2.139 55.197 53.050 0.014 0.000 0.893 53 N CB -0.892 37.602 38.487 0.012 0.000 0.980 53 N HN 2.202 nan 8.380 nan 0.000 0.439 54 P HA 0.798 nan 4.420 nan 0.000 0.304 54 P C -0.163 177.149 177.300 0.019 0.000 1.435 54 P CA 0.579 63.689 63.100 0.018 0.000 1.011 54 P CB 0.086 31.796 31.700 0.016 0.000 0.994 55 M N -0.249 119.364 119.600 0.023 0.000 4.047 55 M HA 0.364 4.844 4.480 -0.001 0.000 0.157 55 M C 0.088 176.401 176.300 0.022 0.000 1.532 55 M CA 1.788 57.103 55.300 0.025 0.000 1.097 55 M CB -2.409 30.205 32.600 0.023 0.000 1.346 55 M HN 2.361 nan 8.290 nan 0.000 0.190 56 W N -0.922 120.393 121.300 0.025 0.000 4.168 56 W HA 1.063 5.722 4.660 -0.001 0.000 0.336 56 W C 1.022 177.558 176.519 0.027 0.000 3.415 56 W CA 3.263 60.623 57.345 0.024 0.000 1.312 56 W CB -1.466 28.009 29.460 0.025 0.000 1.929 56 W HN 3.606 nan 8.180 nan 0.000 0.444 57 R N -0.870 119.647 120.500 0.028 0.000 3.772 57 R HA 0.342 4.681 4.340 -0.001 0.000 0.499 57 R C 1.770 178.084 176.300 0.024 0.000 0.241 57 R CA 4.836 60.952 56.100 0.028 0.000 1.562 57 R CB -2.350 27.969 30.300 0.031 0.000 0.987 57 R HN 3.660 nan 8.270 nan 0.000 0.571 58 Q N -3.107 116.707 119.800 0.024 0.000 1.308 58 Q HA 0.307 4.646 4.340 -0.001 0.000 0.337 58 Q C 2.293 178.288 176.000 -0.008 0.000 0.978 58 Q CA 3.519 59.326 55.803 0.007 0.000 0.716 58 Q CB -2.188 26.551 28.738 0.001 0.000 4.272 58 Q HN 3.441 nan 8.270 nan 0.000 0.541 59 G N -2.858 105.925 108.800 -0.027 0.000 2.900 59 G HA2 0.219 4.178 3.960 -0.001 0.000 0.223 59 G HA3 0.219 4.178 3.960 -0.001 0.000 0.223 59 G C 1.750 176.617 174.900 -0.055 0.000 1.293 59 G CA 3.318 48.403 45.100 -0.025 0.000 0.792 59 G HN 3.471 nan 8.290 nan 0.000 0.527 60 M N -2.044 117.523 119.600 -0.055 0.000 3.546 60 M HA 0.054 4.533 4.480 -0.001 0.000 0.131 60 M C 3.249 179.539 176.300 -0.018 0.000 0.696 60 M CA 4.690 59.951 55.300 -0.065 0.000 0.638 60 M CB -2.018 30.473 32.600 -0.182 0.000 1.767 60 M HN 2.343 nan 8.290 nan 0.000 0.251 61 F N 0.020 119.953 119.950 -0.027 0.000 2.387 61 F HA 0.594 5.120 4.527 -0.001 0.000 0.294 61 F C 2.977 178.781 175.800 0.007 0.000 1.093 61 F CA 2.709 60.707 58.000 -0.003 0.000 1.420 61 F CB -1.014 37.978 39.000 -0.012 0.000 1.086 61 F HN 1.932 nan 8.300 nan 0.000 0.531 62 V N 0.789 120.709 119.914 0.011 0.000 2.970 62 V HA 0.113 4.233 4.120 -0.001 0.000 0.260 62 V C 2.604 178.707 176.094 0.015 0.000 1.100 62 V CA 2.419 64.735 62.300 0.027 0.000 1.122 62 V CB -1.351 30.512 31.823 0.066 0.000 0.721 62 V HN 0.897 nan 8.190 nan 0.000 0.483 63 L N -1.156 120.074 121.223 0.011 0.000 2.156 63 L HA 0.241 4.580 4.340 -0.001 0.000 0.208 63 L C 1.026 177.898 176.870 0.004 0.000 1.095 63 L CA 2.275 57.118 54.840 0.006 0.000 0.770 63 L CB -2.147 39.914 42.059 0.003 0.000 0.914 63 L HN 0.465 nan 8.230 nan 0.000 0.439 64 P HA 0.277 nan 4.420 nan 0.000 0.240 64 P C 1.496 178.798 177.300 0.002 0.000 1.190 64 P CA 2.071 65.184 63.100 0.021 0.000 0.781 64 P CB -0.568 31.157 31.700 0.041 0.000 0.931 65 F N -2.625 117.314 119.950 -0.020 0.000 2.714 65 F HA 0.496 5.023 4.527 -0.001 0.000 0.294 65 F C 2.401 178.148 175.800 -0.090 0.000 1.120 65 F CA 1.441 59.407 58.000 -0.056 0.000 1.398 65 F CB -0.864 38.091 39.000 -0.075 0.000 1.120 65 F HN 0.310 nan 8.300 nan 0.000 0.589 66 M N -0.104 119.456 119.600 -0.065 0.000 2.501 66 M HA 0.616 5.095 4.480 -0.001 0.000 0.261 66 M C 2.195 178.474 176.300 -0.034 0.000 1.129 66 M CA 1.455 56.715 55.300 -0.067 0.000 1.126 66 M CB -1.543 31.038 32.600 -0.032 0.000 1.359 66 M HN 0.754 nan 8.290 nan 0.000 0.471 67 A N 0.499 123.312 122.820 -0.012 0.000 2.030 67 A HA 0.379 4.698 4.320 -0.001 0.000 0.215 67 A C 2.349 179.935 177.584 0.003 0.000 1.164 67 A CA 1.780 53.824 52.037 0.013 0.000 0.697 67 A CB -0.600 18.428 19.000 0.046 0.000 0.827 67 A HN 0.791 nan 8.150 nan 0.000 0.457 68 R N -0.853 119.641 120.500 -0.009 0.000 2.103 68 R HA 0.642 4.981 4.340 -0.001 0.000 0.212 68 R C 1.248 177.533 176.300 -0.025 0.000 1.107 68 R CA 1.158 57.249 56.100 -0.016 0.000 1.025 68 R CB -1.505 28.790 30.300 -0.008 0.000 0.929 68 R HN 0.989 nan 8.270 nan 0.000 0.456 69 L N -0.658 120.540 121.223 -0.042 0.000 2.440 69 L HA 0.894 5.233 4.340 -0.001 0.000 0.262 69 L C 1.024 177.851 176.870 -0.071 0.000 1.072 69 L CA -0.744 54.066 54.840 -0.050 0.000 0.798 69 L CB 0.656 42.668 42.059 -0.078 0.000 1.307 69 L HN 0.550 nan 8.230 nan 0.000 0.475 70 G N -0.740 108.019 108.800 -0.068 0.000 2.448 70 G HA2 0.685 4.644 3.960 -0.001 0.000 0.309 70 G HA3 0.685 4.644 3.960 -0.001 0.000 0.309 70 G C -0.206 174.603 174.900 -0.152 0.000 1.027 70 G CA 0.808 45.866 45.100 -0.069 0.000 1.104 70 G HN 1.874 nan 8.290 nan 0.000 0.428 71 V N 1.454 121.262 119.914 -0.177 0.000 4.665 71 V HA 1.016 5.135 4.120 -0.001 0.000 0.293 71 V C 1.368 177.460 176.094 -0.004 0.000 1.444 71 V CA 0.709 62.820 62.300 -0.315 0.000 0.868 71 V CB 0.237 31.742 31.823 -0.530 0.000 1.311 71 V HN 1.921 nan 8.190 nan 0.000 0.455 72 T N -1.148 113.514 114.554 0.180 0.000 11.961 72 T HA 0.402 4.751 4.350 -0.001 0.000 0.549 72 T C 1.436 176.275 174.700 0.231 0.000 1.324 72 T CA 1.860 64.093 62.100 0.223 0.000 2.950 72 T CB -1.744 67.181 68.868 0.096 0.000 2.631 72 T HN 2.955 nan 8.240 nan 0.000 0.279 73 G N -0.422 108.453 108.800 0.124 0.000 2.715 73 G HA2 0.935 4.895 3.960 -0.001 0.000 0.297 73 G HA3 0.935 4.895 3.960 -0.001 0.000 0.297 73 G C -0.286 174.648 174.900 0.057 0.000 1.386 73 G CA 1.050 46.206 45.100 0.093 0.000 1.157 73 G HN 2.040 nan 8.290 nan 0.000 0.585 74 S N 0.380 116.108 115.700 0.047 0.000 2.495 74 S HA 0.850 5.320 4.470 -0.001 0.000 0.273 74 S C 1.466 176.081 174.600 0.025 0.000 1.156 74 S CA 0.723 58.943 58.200 0.032 0.000 1.032 74 S CB -0.327 62.890 63.200 0.028 0.000 1.160 74 S HN 2.620 nan 8.310 nan 0.000 0.489 75 W N -2.287 119.024 121.300 0.019 0.000 1.696 75 W HA 0.233 4.893 4.660 -0.001 0.000 0.262 75 W C 1.671 178.198 176.519 0.013 0.000 0.996 75 W CA 2.345 59.699 57.345 0.015 0.000 0.977 75 W CB -2.001 27.468 29.460 0.015 0.000 0.886 75 W HN 3.128 nan 8.180 nan 0.000 0.559 76 S N -1.056 114.651 115.700 0.011 0.000 3.583 76 S HA 0.477 4.946 4.470 -0.001 0.000 0.629 76 S C 1.663 176.267 174.600 0.008 0.000 2.549 76 S CA 2.934 61.140 58.200 0.009 0.000 3.665 76 S CB -1.794 61.412 63.200 0.010 0.000 0.265 76 S HN 3.754 nan 8.310 nan 0.000 1.206 84 T N -0.913 113.650 114.554 0.015 0.000 2.865 84 T HA 1.133 5.483 4.350 -0.001 0.000 0.294 84 T C 0.631 175.342 174.700 0.018 0.000 1.119 84 T CA -0.203 61.910 62.100 0.022 0.000 1.007 84 T CB 1.630 70.519 68.868 0.034 0.000 1.225 84 T HN 2.084 nan 8.240 nan 0.000 0.515 85 G N -1.818 106.996 108.800 0.023 0.000 2.317 85 G HA2 0.574 4.533 3.960 -0.001 0.000 0.293 85 G HA3 0.574 4.533 3.960 -0.001 0.000 0.293 85 G C -0.632 174.242 174.900 -0.042 0.000 1.287 85 G CA 0.324 45.423 45.100 -0.001 0.000 0.850 85 G HN 1.793 nan 8.290 nan 0.000 0.515 86 I N 0.085 120.552 120.570 -0.173 0.000 2.781 86 I HA 0.718 4.887 4.170 -0.001 0.000 0.303 86 I C 1.130 177.053 176.117 -0.322 0.000 1.161 86 I CA 1.140 62.162 61.300 -0.463 0.000 1.341 86 I CB -1.172 36.310 38.000 -0.862 0.000 1.585 86 I HN 1.021 nan 8.210 nan 0.000 0.567 87 D N 1.357 121.657 120.400 -0.167 0.000 2.355 87 D HA 0.542 5.182 4.640 -0.001 0.000 0.233 87 D C 0.186 176.433 176.300 -0.088 0.000 0.997 87 D CA 1.396 55.330 54.000 -0.111 0.000 0.920 87 D CB -1.051 39.712 40.800 -0.061 0.000 1.063 87 D HN 0.906 nan 8.370 nan 0.000 0.465 88 P HA 0.822 nan 4.420 nan 0.000 0.293 88 P C -0.489 176.832 177.300 0.035 0.000 1.303 88 P CA -0.083 63.011 63.100 -0.010 0.000 0.972 88 P CB 2.112 33.813 31.700 0.002 0.000 1.377 89 G N -3.573 105.258 108.800 0.052 0.000 2.050 89 G HA2 0.544 4.503 3.960 -0.001 0.000 0.274 89 G HA3 0.544 4.503 3.960 -0.001 0.000 0.274 89 G C -0.483 174.459 174.900 0.069 0.000 1.733 89 G CA 0.641 45.798 45.100 0.095 0.000 0.905 89 G HN 1.174 nan 8.290 nan 0.000 0.728 90 F N -1.151 118.831 119.950 0.052 0.000 2.682 90 F HA 0.564 5.091 4.527 -0.001 0.000 0.308 90 F C 1.396 177.213 175.800 0.029 0.000 1.093 90 F CA 0.598 58.619 58.000 0.034 0.000 1.244 90 F CB -0.180 38.833 39.000 0.021 0.000 1.052 90 F HN 1.871 nan 8.300 nan 0.000 0.573 91 W N -0.655 120.667 121.300 0.035 0.000 0.586 91 W HA 0.598 5.258 4.660 -0.001 0.000 0.259 91 W C 0.507 177.032 176.519 0.011 0.000 0.755 91 W CA 0.042 57.397 57.345 0.016 0.000 1.324 91 W CB -0.383 29.078 29.460 0.002 0.000 0.943 91 W HN 0.813 nan 8.180 nan 0.000 0.439 92 S N -0.777 114.945 115.700 0.036 0.000 3.600 92 S HA 0.509 4.978 4.470 -0.001 0.000 0.179 92 S C 1.300 175.852 174.600 -0.080 0.000 0.816 92 S CA 1.400 59.591 58.200 -0.015 0.000 0.916 92 S CB -0.207 63.045 63.200 0.087 0.000 1.164 92 S HN 0.317 nan 8.310 nan 0.000 0.709 93 F N 2.470 122.421 119.950 0.002 0.000 2.262 93 F HA 0.248 4.775 4.527 -0.001 0.000 0.292 93 F C 2.994 178.792 175.800 -0.003 0.000 1.081 93 F CA 1.491 59.491 58.000 -0.001 0.000 1.355 93 F CB -0.071 38.928 39.000 -0.002 0.000 1.069 93 F HN 0.406 nan 8.300 nan 0.000 0.506 94 E N 0.390 120.705 120.200 0.192 0.000 2.481 94 E HA 0.162 4.512 4.350 -0.001 0.000 0.195 94 E C 2.151 178.785 176.600 0.056 0.000 1.047 94 E CA 0.682 57.142 56.400 0.099 0.000 0.867 94 E CB -1.251 28.494 29.700 0.075 0.000 0.858 94 E HN 0.385 nan 8.360 nan 0.000 0.513 95 G N -0.237 108.589 108.800 0.044 0.000 2.572 95 G HA2 0.195 4.154 3.960 -0.001 0.000 0.216 95 G HA3 0.195 4.154 3.960 -0.001 0.000 0.216 95 G C 1.723 176.626 174.900 0.005 0.000 1.133 95 G CA 1.095 46.204 45.100 0.015 0.000 0.791 95 G HN 0.801 nan 8.290 nan 0.000 0.538 96 V N 0.566 120.484 119.914 0.007 0.000 2.535 96 V HA 0.457 4.577 4.120 -0.001 0.000 0.246 96 V C 2.778 178.877 176.094 0.008 0.000 1.045 96 V CA 2.128 64.429 62.300 0.001 0.000 1.058 96 V CB -0.528 31.292 31.823 -0.004 0.000 0.689 96 V HN 0.338 nan 8.190 nan 0.000 0.461 97 A N -0.270 122.560 122.820 0.017 0.000 2.016 97 A HA 0.285 4.605 4.320 -0.001 0.000 0.217 97 A C 2.286 179.874 177.584 0.007 0.000 1.162 97 A CA 2.012 54.056 52.037 0.012 0.000 0.662 97 A CB -0.579 18.431 19.000 0.017 0.000 0.812 97 A HN 1.285 nan 8.150 nan 0.000 0.450 98 L N -1.561 119.668 121.223 0.010 0.000 2.179 98 L HA 0.408 4.747 4.340 -0.001 0.000 0.208 98 L C 2.715 179.587 176.870 0.004 0.000 1.096 98 L CA 2.169 57.013 54.840 0.007 0.000 0.779 98 L CB -1.907 40.157 42.059 0.009 0.000 0.922 98 L HN 0.593 nan 8.230 nan 0.000 0.443 99 A N -1.431 121.391 122.820 0.004 0.000 2.072 99 A HA 0.141 4.460 4.320 -0.001 0.000 0.216 99 A C 2.254 179.841 177.584 0.005 0.000 1.156 99 A CA 1.630 53.669 52.037 0.003 0.000 0.701 99 A CB -1.127 17.874 19.000 0.001 0.000 0.816 99 A HN 1.128 nan 8.150 nan 0.000 0.458 100 H N -1.434 117.638 119.070 0.003 0.000 2.403 100 H HA 0.189 4.744 4.556 -0.001 0.000 0.298 100 H C 2.202 177.529 175.328 -0.002 0.000 1.059 100 H CA 2.090 58.139 56.048 0.001 0.000 1.363 100 H CB -0.782 28.979 29.762 -0.001 0.000 1.410 100 H HN 0.681 nan 8.280 nan 0.000 0.528 101 I N 0.972 121.539 120.570 -0.004 0.000 2.546 101 I HA 0.305 4.475 4.170 -0.001 0.000 0.255 101 I C 2.947 179.064 176.117 0.000 0.000 1.163 101 I CA 1.754 63.049 61.300 -0.009 0.000 1.457 101 I CB -1.378 36.616 38.000 -0.010 0.000 1.092 101 I HN 0.732 nan 8.210 nan 0.000 0.434 102 V N -0.346 119.572 119.914 0.007 0.000 3.129 102 V HA 0.292 4.411 4.120 -0.001 0.000 0.259 102 V C 2.541 178.648 176.094 0.022 0.000 1.116 102 V CA 2.307 64.615 62.300 0.014 0.000 1.127 102 V CB -0.487 31.343 31.823 0.011 0.000 0.742 102 V HN 0.894 nan 8.190 nan 0.000 0.474 103 L N -1.458 119.777 121.223 0.020 0.000 2.221 103 L HA 0.554 4.893 4.340 -0.001 0.000 0.202 103 L C 2.564 179.458 176.870 0.040 0.000 1.074 103 L CA 2.088 56.945 54.840 0.029 0.000 0.795 103 L CB -1.386 40.687 42.059 0.023 0.000 0.960 103 L HN 0.624 nan 8.230 nan 0.000 0.458 104 S N -0.088 115.627 115.700 0.025 0.000 2.603 104 S HA 0.363 4.832 4.470 -0.001 0.000 0.220 104 S C 1.889 176.509 174.600 0.033 0.000 0.967 104 S CA 0.887 59.100 58.200 0.022 0.000 0.920 104 S CB -0.479 62.707 63.200 -0.024 0.000 0.773 104 S HN 0.849 nan 8.310 nan 0.000 0.529 105 G N -0.770 108.059 108.800 0.048 0.000 2.944 105 G HA2 0.415 4.375 3.960 -0.001 0.000 0.220 105 G HA3 0.415 4.375 3.960 -0.001 0.000 0.220 105 G C 1.159 176.121 174.900 0.104 0.000 1.100 105 G CA 0.890 46.033 45.100 0.070 0.000 0.780 105 G HN 0.707 nan 8.290 nan 0.000 0.539 106 L N -0.216 121.060 121.223 0.087 0.000 2.388 106 L HA 0.692 5.032 4.340 -0.001 0.000 0.209 106 L C 2.979 179.903 176.870 0.091 0.000 1.061 106 L CA 1.480 56.366 54.840 0.077 0.000 0.834 106 L CB -1.276 40.815 42.059 0.054 0.000 1.029 106 L HN 0.358 nan 8.230 nan 0.000 0.473 107 L N -2.654 118.633 121.223 0.108 0.000 2.270 107 L HA 0.170 4.510 4.340 -0.001 0.000 0.210 107 L C 2.579 179.534 176.870 0.141 0.000 1.104 107 L CA 1.887 56.794 54.840 0.112 0.000 0.804 107 L CB -1.483 40.636 42.059 0.100 0.000 0.937 107 L HN 0.593 nan 8.230 nan 0.000 0.450 108 F N 0.735 120.690 119.950 0.008 0.000 2.365 108 F HA 0.083 4.609 4.527 -0.001 0.000 0.300 108 F C 2.082 177.879 175.800 -0.005 0.000 1.090 108 F CA 1.707 59.703 58.000 -0.007 0.000 1.408 108 F CB 0.011 39.002 39.000 -0.015 0.000 1.060 108 F HN 0.179 nan 8.300 nan 0.000 0.534 109 L N -1.364 119.872 121.223 0.022 0.000 2.425 109 L HA 0.503 4.843 4.340 -0.001 0.000 0.215 109 L C 2.451 179.293 176.870 -0.047 0.000 1.065 109 L CA 1.123 55.931 54.840 -0.053 0.000 0.842 109 L CB -1.836 40.236 42.059 0.020 0.000 1.033 109 L HN 0.207 nan 8.230 nan 0.000 0.474 110 A N -0.157 122.668 122.820 0.009 0.000 1.898 110 A HA 0.200 4.519 4.320 -0.001 0.000 0.216 110 A C 2.695 180.331 177.584 0.086 0.000 1.181 110 A CA 1.845 53.901 52.037 0.032 0.000 0.620 110 A CB -0.799 18.257 19.000 0.093 0.000 0.819 110 A HN 1.233 nan 8.150 nan 0.000 0.442 111 A N -0.910 121.964 122.820 0.090 0.000 2.015 111 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 111 A C 2.324 179.961 177.584 0.088 0.000 1.163 111 A CA 1.767 53.885 52.037 0.134 0.000 0.646 111 A CB -1.496 17.525 19.000 0.035 0.000 0.806 111 A HN 1.122 nan 8.150 nan 0.000 0.448 112 C N -2.605 116.666 119.300 -0.049 0.000 2.456 112 C HA 0.256 4.715 4.460 -0.001 0.000 0.279 112 C C 2.712 177.714 174.990 0.020 0.000 1.427 112 C CA 1.380 60.370 59.018 -0.047 0.000 1.778 112 C CB -1.887 25.748 27.740 -0.175 0.000 1.842 112 C HN 0.866 nan 8.230 nan 0.000 0.531 113 W N -1.044 120.222 121.300 -0.057 0.000 2.584 113 W HA 0.106 4.766 4.660 -0.001 0.000 0.264 113 W C 2.166 178.569 176.519 -0.194 0.000 1.264 113 W CA 1.386 58.637 57.345 -0.157 0.000 1.306 113 W CB -1.046 28.249 29.460 -0.275 0.000 1.110 113 W HN 0.680 nan 8.180 nan 0.000 0.606 114 H N -2.924 116.197 119.070 0.084 0.000 2.582 114 H HA -0.038 4.518 4.556 -0.001 0.000 0.269 114 H C 2.254 177.656 175.328 0.123 0.000 0.962 114 H CA 0.640 56.738 56.048 0.085 0.000 1.230 114 H CB -0.649 29.163 29.762 0.084 0.000 1.445 114 H HN 0.591 nan 8.280 nan 0.000 0.528 115 W N 2.053 123.393 121.300 0.065 0.000 2.407 115 W HA -0.103 4.556 4.660 -0.001 0.000 0.305 115 W C 2.025 178.546 176.519 0.003 0.000 1.196 115 W CA 1.893 59.253 57.345 0.024 0.000 1.311 115 W CB -0.189 29.266 29.460 -0.008 0.000 1.135 115 W HN 0.076 nan 8.180 nan 0.000 0.514 116 V N -0.421 119.593 119.914 0.166 0.000 2.535 116 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 116 V C 2.036 178.122 176.094 -0.014 0.000 1.045 116 V CA 2.291 64.621 62.300 0.049 0.000 1.058 116 V CB -1.860 30.018 31.823 0.092 0.000 0.689 116 V HN 0.168 nan 8.190 nan 0.000 0.461 117 Y N -1.581 118.718 120.300 -0.002 0.000 2.881 117 Y HA 0.440 4.990 4.550 -0.001 0.000 0.369 117 Y C 0.901 176.794 175.900 -0.010 0.000 1.066 117 Y CA -0.812 57.278 58.100 -0.017 0.000 1.616 117 Y CB -1.513 36.930 38.460 -0.028 0.000 1.436 117 Y HN 0.908 nan 8.280 nan 0.000 0.505 118 W N 0.496 121.775 121.300 -0.035 0.000 2.430 118 W HA 0.496 5.155 4.660 -0.001 0.000 0.380 118 W C 0.293 176.787 176.519 -0.042 0.000 1.045 118 W CA -0.276 57.046 57.345 -0.039 0.000 1.547 118 W CB -0.432 28.963 29.460 -0.108 0.000 1.554 118 W HN 0.808 nan 8.180 nan 0.000 0.378 119 D N 0.869 121.259 120.400 -0.017 0.000 2.415 119 D HA 0.560 5.200 4.640 -0.001 0.000 0.269 119 D C 1.522 177.816 176.300 -0.009 0.000 1.099 119 D CA 0.706 54.695 54.000 -0.018 0.000 0.865 119 D CB -0.346 40.445 40.800 -0.014 0.000 1.359 119 D HN 2.471 nan 8.370 nan 0.000 0.506 120 L N -2.737 118.488 121.223 0.003 0.000 0.584 120 L HA 0.339 4.678 4.340 -0.001 0.000 0.356 120 L C 0.960 177.833 176.870 0.006 0.000 0.992 120 L CA 2.050 56.894 54.840 0.007 0.000 1.223 120 L CB -1.664 40.394 42.059 -0.001 0.000 0.009 120 L HN 1.582 nan 8.230 nan 0.000 0.091 121 E N -0.397 119.808 120.200 0.009 0.000 2.097 121 E HA 0.696 5.046 4.350 -0.001 0.000 0.231 121 E C 2.284 178.889 176.600 0.008 0.000 1.073 121 E CA 2.049 58.454 56.400 0.008 0.000 1.554 121 E CB -0.721 28.985 29.700 0.010 0.000 3.728 121 E HN 2.787 nan 8.360 nan 0.000 1.007 122 L N -0.197 121.033 121.223 0.012 0.000 2.095 122 L HA 0.730 5.070 4.340 -0.001 0.000 0.204 122 L C 2.014 178.889 176.870 0.008 0.000 1.080 122 L CA 1.770 56.616 54.840 0.011 0.000 0.759 122 L CB -1.290 40.777 42.059 0.014 0.000 0.914 122 L HN 1.131 nan 8.230 nan 0.000 0.439 123 F N -0.274 119.681 119.950 0.007 0.000 2.361 123 F HA 0.756 5.283 4.527 -0.001 0.000 0.364 123 F C 0.852 176.653 175.800 0.002 0.000 1.117 123 F CA -0.074 57.929 58.000 0.005 0.000 1.071 123 F CB 0.260 39.263 39.000 0.004 0.000 1.188 123 F HN 0.683 nan 8.300 nan 0.000 0.464 124 R N 1.368 121.869 120.500 0.000 0.000 2.471 124 R HA 0.517 4.857 4.340 -0.001 0.000 0.367 124 R C 0.960 177.259 176.300 -0.002 0.000 0.799 124 R CA 1.586 57.685 56.100 -0.002 0.000 1.055 124 R CB -1.071 29.228 30.300 -0.002 0.000 1.704 124 R HN 2.527 nan 8.270 nan 0.000 0.531 125 D N -1.809 118.591 120.400 -0.001 0.000 4.570 125 D HA -0.063 4.576 4.640 -0.001 0.000 0.219 125 D C 0.812 177.111 176.300 -0.001 0.000 0.595 125 D CA 3.037 57.037 54.000 -0.001 0.000 1.484 125 D CB -1.440 39.359 40.800 -0.003 0.000 0.932 125 D HN 1.977 nan 8.370 nan 0.000 0.407 132 A N -0.679 122.135 122.820 -0.010 0.000 2.071 132 A HA 0.251 4.570 4.320 -0.001 0.000 0.352 132 A C 2.999 180.581 177.584 -0.004 0.000 1.707 132 A CA 4.184 56.217 52.037 -0.007 0.000 1.053 132 A CB -1.935 17.062 19.000 -0.005 0.000 1.473 132 A HN 3.089 nan 8.150 nan 0.000 0.701 133 L N -2.802 118.420 121.223 -0.003 0.000 4.625 133 L HA 0.161 4.501 4.340 -0.001 0.000 0.428 133 L C 1.207 178.079 176.870 0.003 0.000 1.129 133 L CA 2.605 57.445 54.840 -0.000 0.000 0.978 133 L CB -2.997 39.061 42.059 -0.001 0.000 2.043 133 L HN 2.697 nan 8.230 nan 0.000 0.847 134 D N -0.420 119.982 120.400 0.004 0.000 2.416 134 D HA 0.767 5.406 4.640 -0.001 0.000 0.240 134 D C 0.405 176.711 176.300 0.010 0.000 1.250 134 D CA 0.711 54.716 54.000 0.008 0.000 0.967 134 D CB 0.238 41.042 40.800 0.008 0.000 1.059 134 D HN 2.471 nan 8.370 nan 0.000 0.512 135 L N 1.987 123.218 121.223 0.014 0.000 2.331 135 L HA 0.642 4.981 4.340 -0.001 0.000 0.278 135 L C -0.150 176.737 176.870 0.028 0.000 1.106 135 L CA -1.294 53.557 54.840 0.018 0.000 0.824 135 L CB 0.701 42.771 42.059 0.019 0.000 1.142 135 L HN 0.526 nan 8.230 nan 0.000 0.443 136 P HA 0.015 nan 4.420 nan 0.000 0.242 136 P C 0.999 178.344 177.300 0.075 0.000 1.197 136 P CA 1.118 64.239 63.100 0.035 0.000 0.765 136 P CB -0.045 31.658 31.700 0.005 0.000 0.936 137 K N -0.651 119.789 120.400 0.066 0.000 2.525 137 K HA 0.300 4.620 4.320 -0.001 0.000 0.192 137 K C 1.957 178.612 176.600 0.091 0.000 1.029 137 K CA 1.255 57.590 56.287 0.081 0.000 1.029 137 K CB -1.469 31.061 32.500 0.050 0.000 0.814 137 K HN 0.336 nan 8.250 nan 0.000 0.503 138 M N -0.690 118.967 119.600 0.096 0.000 2.618 138 M HA 0.408 4.888 4.480 -0.001 0.000 0.240 138 M C 1.901 178.276 176.300 0.124 0.000 1.123 138 M CA 0.800 56.149 55.300 0.082 0.000 1.060 138 M CB -1.276 31.362 32.600 0.064 0.000 1.535 138 M HN 0.588 nan 8.290 nan 0.000 0.507 139 F N 1.176 121.129 119.950 0.005 0.000 2.234 139 F HA 0.278 4.805 4.527 -0.001 0.000 0.296 139 F C 2.168 177.973 175.800 0.008 0.000 1.089 139 F CA 1.623 59.627 58.000 0.007 0.000 1.343 139 F CB -0.679 38.325 39.000 0.007 0.000 1.040 139 F HN 0.258 nan 8.300 nan 0.000 0.498 140 G N 0.647 109.407 108.800 -0.067 0.000 2.422 140 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 140 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 140 G C 1.778 176.592 174.900 -0.144 0.000 1.140 140 G CA 1.156 46.162 45.100 -0.156 0.000 0.775 140 G HN 0.471 nan 8.290 nan 0.000 0.545 141 I N 0.158 120.682 120.570 -0.078 0.000 2.830 141 I HA 0.286 4.456 4.170 -0.001 0.000 0.263 141 I C 2.399 178.470 176.117 -0.077 0.000 1.230 141 I CA 2.271 63.536 61.300 -0.058 0.000 1.480 141 I CB -1.916 36.071 38.000 -0.021 0.000 1.095 141 I HN 0.599 nan 8.210 nan 0.000 0.455 142 H N -1.359 117.638 119.070 -0.122 0.000 2.582 142 H HA 0.563 5.118 4.556 -0.001 0.000 0.269 142 H C 2.108 177.319 175.328 -0.196 0.000 0.962 142 H CA 1.475 57.453 56.048 -0.117 0.000 1.230 142 H CB -0.215 29.510 29.762 -0.061 0.000 1.445 142 H HN 0.924 nan 8.280 nan 0.000 0.528 143 L N -0.549 120.468 121.223 -0.343 0.000 2.127 143 L HA 0.353 4.692 4.340 -0.001 0.000 0.203 143 L C 2.817 179.576 176.870 -0.185 0.000 1.080 143 L CA 1.928 56.552 54.840 -0.360 0.000 0.768 143 L CB -2.151 39.545 42.059 -0.605 0.000 0.924 143 L HN 0.855 nan 8.230 nan 0.000 0.444 144 F N -0.158 119.701 119.950 -0.151 0.000 2.451 144 F HA 0.299 4.826 4.527 -0.001 0.000 0.299 144 F C 2.576 178.340 175.800 -0.060 0.000 1.101 144 F CA 2.194 60.143 58.000 -0.086 0.000 1.436 144 F CB -1.067 37.892 39.000 -0.068 0.000 1.074 144 F HN 0.572 nan 8.300 nan 0.000 0.553 145 L N -0.453 120.731 121.223 -0.065 0.000 2.209 145 L HA 0.546 4.886 4.340 -0.001 0.000 0.207 145 L C 2.610 179.461 176.870 -0.032 0.000 1.094 145 L CA 1.806 56.622 54.840 -0.040 0.000 0.790 145 L CB -1.740 40.297 42.059 -0.037 0.000 0.932 145 L HN 0.694 nan 8.230 nan 0.000 0.447 146 A N -0.252 122.542 122.820 -0.044 0.000 2.067 146 A HA 0.262 4.582 4.320 -0.001 0.000 0.217 146 A C 2.595 180.172 177.584 -0.011 0.000 1.156 146 A CA 1.325 53.348 52.037 -0.024 0.000 0.683 146 A CB -0.964 18.019 19.000 -0.029 0.000 0.808 146 A HN 0.759 nan 8.150 nan 0.000 0.455 147 G N -0.315 108.471 108.800 -0.023 0.000 2.421 147 G HA2 0.128 4.087 3.960 -0.001 0.000 0.217 147 G HA3 0.128 4.087 3.960 -0.001 0.000 0.217 147 G C 1.501 176.401 174.900 0.000 0.000 1.143 147 G CA 1.268 46.364 45.100 -0.008 0.000 0.784 147 G HN 0.894 nan 8.290 nan 0.000 0.541 148 L N 0.235 121.454 121.223 -0.006 0.000 2.201 148 L HA 0.520 4.859 4.340 -0.001 0.000 0.212 148 L C 3.196 180.068 176.870 0.003 0.000 1.105 148 L CA 2.279 57.117 54.840 -0.002 0.000 0.775 148 L CB -1.501 40.555 42.059 -0.006 0.000 0.913 148 L HN 0.509 nan 8.230 nan 0.000 0.440 149 L N -2.412 118.812 121.223 0.003 0.000 2.375 149 L HA 0.224 4.564 4.340 -0.001 0.000 0.215 149 L C 2.793 179.668 176.870 0.008 0.000 1.108 149 L CA 1.908 56.751 54.840 0.004 0.000 0.830 149 L CB -2.036 40.024 42.059 0.002 0.000 0.959 149 L HN 0.787 nan 8.230 nan 0.000 0.457 150 C N -1.132 118.181 119.300 0.021 0.000 2.466 150 C HA 0.300 4.760 4.460 -0.001 0.000 0.278 150 C C 2.773 177.793 174.990 0.050 0.000 1.288 150 C CA 1.581 60.628 59.018 0.048 0.000 1.722 150 C CB -1.271 26.512 27.740 0.072 0.000 2.017 150 C HN 0.972 nan 8.230 nan 0.000 0.488 151 F N 1.429 121.401 119.950 0.036 0.000 2.754 151 F HA 0.466 4.993 4.527 -0.001 0.000 0.303 151 F C 1.896 177.711 175.800 0.025 0.000 1.196 151 F CA 1.017 59.037 58.000 0.033 0.000 1.416 151 F CB -1.655 37.360 39.000 0.024 0.000 1.092 151 F HN 0.425 nan 8.300 nan 0.000 0.541 152 G N -1.088 107.723 108.800 0.019 0.000 2.559 152 G HA2 0.086 4.046 3.960 -0.001 0.000 0.216 152 G HA3 0.086 4.046 3.960 -0.001 0.000 0.216 152 G C 1.622 176.536 174.900 0.025 0.000 1.126 152 G CA 1.386 46.498 45.100 0.019 0.000 0.778 152 G HN 0.919 nan 8.290 nan 0.000 0.543 153 F N 1.155 121.114 119.950 0.016 0.000 2.325 153 F HA 0.293 4.819 4.527 -0.001 0.000 0.299 153 F C 2.553 178.361 175.800 0.013 0.000 1.090 153 F CA 1.050 59.054 58.000 0.007 0.000 1.392 153 F CB -0.864 38.142 39.000 0.010 0.000 1.053 153 F HN 0.281 nan 8.300 nan 0.000 0.521 154 G N -0.482 108.331 108.800 0.021 0.000 2.625 154 G HA2 0.321 4.281 3.960 -0.001 0.000 0.214 154 G HA3 0.321 4.281 3.960 -0.001 0.000 0.214 154 G C 0.714 175.634 174.900 0.034 0.000 1.132 154 G CA 0.820 45.932 45.100 0.021 0.000 0.782 154 G HN 1.367 nan 8.290 nan 0.000 0.538 155 A N -0.951 121.902 122.820 0.055 0.000 2.409 155 A HA 0.639 4.959 4.320 -0.001 0.000 0.300 155 A C 0.212 177.915 177.584 0.198 0.000 1.273 155 A CA -0.461 51.633 52.037 0.096 0.000 0.774 155 A CB 0.566 19.611 19.000 0.076 0.000 1.144 155 A HN 0.974 nan 8.150 nan 0.000 0.472 156 F N 0.994 120.936 119.950 -0.014 0.000 2.574 156 F HA -0.400 4.126 4.527 -0.001 0.000 0.630 156 F C 1.163 176.950 175.800 -0.021 0.000 0.496 156 F CA 3.174 61.164 58.000 -0.016 0.000 0.836 156 F CB -1.270 37.720 39.000 -0.017 0.000 1.679 156 F HN 1.092 nan 8.300 nan 0.000 0.260 157 H N 0.528 119.559 119.070 -0.065 0.000 3.220 157 H HA 0.682 5.237 4.556 -0.001 0.000 0.225 157 H C 1.318 176.552 175.328 -0.157 0.000 1.869 157 H CA 0.870 56.822 56.048 -0.160 0.000 1.428 157 H CB -0.898 28.842 29.762 -0.036 0.000 1.792 157 H HN 1.046 nan 8.280 nan 0.000 0.595 158 L N 0.355 121.444 121.223 -0.224 0.000 1.947 158 L HA 0.521 4.861 4.340 -0.001 0.000 0.211 158 L C 2.430 179.220 176.870 -0.133 0.000 1.098 158 L CA 3.188 57.939 54.840 -0.149 0.000 0.767 158 L CB -1.265 40.703 42.059 -0.152 0.000 0.891 158 L HN 1.197 nan 8.230 nan 0.000 0.436 159 T N -3.650 110.812 114.554 -0.152 0.000 3.939 159 T HA 0.387 4.737 4.350 -0.001 0.000 0.285 159 T C 1.456 176.083 174.700 -0.121 0.000 0.828 159 T CA 0.831 62.857 62.100 -0.124 0.000 1.205 159 T CB -1.086 67.727 68.868 -0.092 0.000 0.943 159 T HN 1.640 nan 8.240 nan 0.000 0.427 160 G N 1.782 110.517 108.800 -0.108 0.000 2.494 160 G HA2 0.673 4.632 3.960 -0.001 0.000 0.297 160 G HA3 0.673 4.632 3.960 -0.001 0.000 0.297 160 G C 0.586 175.421 174.900 -0.110 0.000 0.971 160 G CA 0.897 45.943 45.100 -0.090 0.000 1.378 160 G HN 1.546 nan 8.290 nan 0.000 0.456 161 L N 1.424 122.587 121.223 -0.101 0.000 3.431 161 L HA 0.826 5.165 4.340 -0.001 0.000 0.211 161 L C 2.431 179.270 176.870 -0.053 0.000 1.345 161 L CA 0.662 55.443 54.840 -0.099 0.000 2.093 161 L CB -0.885 41.094 42.059 -0.134 0.000 2.118 161 L HN 0.656 nan 8.230 nan 0.000 0.867 162 F N -0.012 119.912 119.950 -0.043 0.000 2.118 162 F HA 0.476 5.003 4.527 -0.001 0.000 0.293 162 F C 1.693 177.481 175.800 -0.020 0.000 1.102 162 F CA 1.279 59.266 58.000 -0.022 0.000 1.247 162 F CB -0.238 38.751 39.000 -0.019 0.000 1.017 162 F HN 1.619 nan 8.300 nan 0.000 0.475 163 G N -0.525 108.259 108.800 -0.027 0.000 3.853 163 G HA2 0.351 4.310 3.960 -0.001 0.000 0.236 163 G HA3 0.351 4.310 3.960 -0.001 0.000 0.236 163 G C -1.651 173.235 174.900 -0.022 0.000 3.905 163 G CA 0.320 45.407 45.100 -0.021 0.000 0.533 163 G HN 0.157 nan 8.290 nan 0.000 0.246 164 P HA 0.100 nan 4.420 nan 0.000 0.220 164 P C 1.494 178.777 177.300 -0.028 0.000 1.148 164 P CA 2.059 65.130 63.100 -0.049 0.000 0.803 164 P CB 0.435 32.081 31.700 -0.091 0.000 0.782 165 G N -3.161 105.625 108.800 -0.023 0.000 5.253 165 G HA2 0.471 4.431 3.960 -0.001 0.000 0.238 165 G HA3 0.471 4.431 3.960 -0.001 0.000 0.238 165 G C -0.045 174.853 174.900 -0.004 0.000 0.867 165 G CA 0.471 45.568 45.100 -0.005 0.000 0.717 165 G HN 0.240 nan 8.290 nan 0.000 0.405 166 M N -1.730 117.867 119.600 -0.005 0.000 5.341 166 M HA 0.444 4.923 4.480 -0.001 0.000 0.627 166 M C 0.887 177.186 176.300 -0.002 0.000 2.350 166 M CA 0.069 55.367 55.300 -0.004 0.000 0.338 166 M CB -1.682 30.912 32.600 -0.009 0.000 2.290 166 M HN 0.907 nan 8.290 nan 0.000 0.675 167 W N -0.333 120.969 121.300 0.003 0.000 2.388 167 W HA 0.366 5.026 4.660 -0.001 0.000 0.294 167 W C 1.460 177.984 176.519 0.007 0.000 1.212 167 W CA 3.101 60.449 57.345 0.006 0.000 1.271 167 W CB -0.427 29.040 29.460 0.011 0.000 1.126 167 W HN 1.834 nan 8.180 nan 0.000 0.535 168 V N -2.733 117.186 119.914 0.007 0.000 3.154 168 V HA 0.591 4.710 4.120 -0.001 0.000 0.221 168 V C 0.921 177.019 176.094 0.006 0.000 1.504 168 V CA 1.751 64.055 62.300 0.008 0.000 1.243 168 V CB -0.063 31.766 31.823 0.010 0.000 1.115 168 V HN 1.218 nan 8.190 nan 0.000 0.481 169 S N 0.113 115.817 115.700 0.006 0.000 2.612 169 S HA 0.653 5.123 4.470 -0.001 0.000 0.167 169 S C -0.568 174.035 174.600 0.006 0.000 0.961 169 S CA 1.260 59.462 58.200 0.005 0.000 1.085 169 S CB -0.238 62.965 63.200 0.005 0.000 1.477 169 S HN 1.552 nan 8.310 nan 0.000 0.413 170 D N 1.011 121.414 120.400 0.005 0.000 2.855 170 D HA 0.954 5.593 4.640 -0.001 0.000 0.231 170 D C -1.015 175.288 176.300 0.005 0.000 1.225 170 D CA -0.076 53.928 54.000 0.007 0.000 1.074 170 D CB -0.675 40.131 40.800 0.010 0.000 1.235 170 D HN 0.972 nan 8.370 nan 0.000 0.635 180 P HA 0.980 nan 4.420 nan 0.000 0.340 180 P C 1.335 178.637 177.300 0.003 0.000 1.299 180 P CA 2.230 65.332 63.100 0.003 0.000 0.813 180 P CB -0.267 31.434 31.700 0.002 0.000 1.911 181 V N -1.661 118.256 119.914 0.004 0.000 2.283 181 V HA 0.462 4.582 4.120 -0.001 0.000 0.243 181 V C 1.200 177.297 176.094 0.006 0.000 1.039 181 V CA 2.480 64.782 62.300 0.005 0.000 1.016 181 V CB -0.927 30.899 31.823 0.005 0.000 0.650 181 V HN 1.161 nan 8.190 nan 0.000 0.449 182 A N -2.828 119.995 122.820 0.006 0.000 2.594 182 A HA 0.706 5.025 4.320 -0.001 0.000 0.296 182 A C -1.482 176.106 177.584 0.006 0.000 1.056 182 A CA 0.230 52.271 52.037 0.007 0.000 0.693 182 A CB -0.053 18.952 19.000 0.009 0.000 1.278 182 A HN 0.630 nan 8.150 nan 0.000 0.408 183 P HA 0.898 nan 4.420 nan 0.000 0.282 183 P C 0.503 177.808 177.300 0.009 0.000 1.314 183 P CA 2.936 66.041 63.100 0.007 0.000 0.794 183 P CB -0.086 31.618 31.700 0.007 0.000 2.044 184 E N -4.389 115.817 120.200 0.009 0.000 3.454 184 E HA -0.042 4.307 4.350 -0.001 0.000 0.262 184 E C 1.188 177.795 176.600 0.012 0.000 1.466 184 E CA 2.432 58.838 56.400 0.011 0.000 2.118 184 E CB -2.112 27.595 29.700 0.011 0.000 2.041 184 E HN 2.008 nan 8.360 nan 0.000 0.490 185 W N -1.706 119.603 121.300 0.014 0.000 3.184 185 W HA 0.647 5.306 4.660 -0.001 0.000 0.182 185 W C 2.020 178.548 176.519 0.015 0.000 0.992 185 W CA 2.126 59.480 57.345 0.016 0.000 1.342 185 W CB -0.589 28.883 29.460 0.019 0.000 0.673 185 W HN 2.827 nan 8.180 nan 0.000 0.830 186 G N 0.597 109.406 108.800 0.016 0.000 2.569 186 G HA2 0.140 4.100 3.960 -0.001 0.000 0.259 186 G HA3 0.140 4.100 3.960 -0.001 0.000 0.259 186 G C -0.235 174.674 174.900 0.015 0.000 1.263 186 G CA 1.862 46.971 45.100 0.015 0.000 0.928 186 G HN 1.277 nan 8.290 nan 0.000 0.572 187 P HA 0.584 nan 4.420 nan 0.000 0.212 187 P C 0.603 177.905 177.300 0.004 0.000 1.146 187 P CA 2.932 66.036 63.100 0.007 0.000 0.891 187 P CB 0.169 31.869 31.700 0.001 0.000 0.773 188 D N -2.435 117.958 120.400 -0.011 0.000 2.738 188 D HA 0.476 5.116 4.640 -0.001 0.000 0.218 188 D C 0.357 176.645 176.300 -0.019 0.000 1.345 188 D CA 0.062 54.058 54.000 -0.008 0.000 0.943 188 D CB 0.474 41.267 40.800 -0.011 0.000 1.514 188 D HN 0.811 nan 8.370 nan 0.000 0.585 189 G N -0.124 108.677 108.800 0.001 0.000 2.370 189 G HA2 0.369 4.328 3.960 -0.001 0.000 0.295 189 G HA3 0.369 4.328 3.960 -0.001 0.000 0.295 189 G C 1.332 176.223 174.900 -0.015 0.000 1.045 189 G CA 1.306 46.405 45.100 -0.001 0.000 1.199 189 G HN 2.592 nan 8.290 nan 0.000 0.513 190 F N -2.261 117.686 119.950 -0.005 0.000 2.183 190 F HA 0.248 4.775 4.527 -0.001 0.000 0.318 190 F C 1.444 177.240 175.800 -0.007 0.000 1.131 190 F CA 1.947 59.945 58.000 -0.004 0.000 0.912 190 F CB -1.498 37.499 39.000 -0.005 0.000 4.134 190 F HN 2.932 nan 8.300 nan 0.000 0.137 191 N N 1.249 119.943 118.700 -0.010 0.000 2.554 191 N HA 0.723 5.463 4.740 -0.001 0.000 0.271 191 N C -2.010 173.494 175.510 -0.011 0.000 1.081 191 N CA -0.470 52.580 53.050 0.000 0.000 0.994 191 N CB 1.321 39.828 38.487 0.035 0.000 1.641 191 N HN 1.112 nan 8.380 nan 0.000 0.511 192 P HA 0.491 nan 4.420 nan 0.000 0.323 192 P C -0.703 176.585 177.300 -0.020 0.000 1.319 192 P CA 0.132 63.134 63.100 -0.164 0.000 0.741 192 P CB -0.101 31.343 31.700 -0.426 0.000 1.545 193 Y N -3.857 116.436 120.300 -0.013 0.000 2.798 193 Y HA -0.218 4.332 4.550 -0.001 0.000 0.088 193 Y C 1.771 177.671 175.900 -0.001 0.000 1.901 193 Y CA 0.269 58.369 58.100 -0.001 0.000 1.157 193 Y CB -2.335 36.126 38.460 0.002 0.000 1.804 193 Y HN 0.497 nan 8.280 nan 0.000 0.304 194 N N 2.178 120.948 118.700 0.116 0.000 2.084 194 N HA -0.023 4.716 4.740 -0.001 0.000 0.190 194 N C -0.682 174.871 175.510 0.072 0.000 1.030 194 N CA 1.305 54.398 53.050 0.072 0.000 0.849 194 N CB -1.030 37.484 38.487 0.044 0.000 1.012 194 N HN 0.418 nan 8.380 nan 0.000 0.423 195 P HA 0.388 nan 4.420 nan 0.000 0.275 195 P C 1.136 178.461 177.300 0.041 0.000 1.228 195 P CA -0.064 63.067 63.100 0.051 0.000 0.786 195 P CB 1.374 33.102 31.700 0.047 0.000 0.927 196 G N 1.624 110.435 108.800 0.019 0.000 2.424 196 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.214 196 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.214 196 G C 0.768 175.658 174.900 -0.018 0.000 1.202 196 G CA 0.337 45.439 45.100 0.002 0.000 0.793 196 G HN 0.697 nan 8.290 nan 0.000 0.534 197 G N 0.230 109.021 108.800 -0.015 0.000 2.519 197 G HA2 0.555 4.515 3.960 -0.001 0.000 0.306 197 G HA3 0.555 4.515 3.960 -0.001 0.000 0.306 197 G C 0.693 175.575 174.900 -0.030 0.000 0.965 197 G CA 0.323 45.407 45.100 -0.026 0.000 1.291 197 G HN 0.524 nan 8.290 nan 0.000 0.450 198 V N 4.503 124.383 119.914 -0.058 0.000 2.337 198 V HA 0.470 4.590 4.120 -0.001 0.000 0.210 198 V C 2.539 178.610 176.094 -0.040 0.000 1.053 198 V CA 2.930 65.188 62.300 -0.069 0.000 1.093 198 V CB -1.248 30.468 31.823 -0.178 0.000 0.690 198 V HN 2.019 nan 8.190 nan 0.000 0.475 199 V N -1.789 118.110 119.914 -0.024 0.000 0.689 199 V HA -0.046 4.074 4.120 -0.001 0.000 0.092 199 V C 2.623 178.724 176.094 0.011 0.000 0.794 199 V CA 4.497 66.809 62.300 0.019 0.000 3.101 199 V CB -1.759 30.061 31.823 -0.005 0.000 0.198 199 V HN 2.884 nan 8.190 nan 0.000 0.106 200 A N -2.865 119.936 122.820 -0.031 0.000 3.768 200 A HA -0.378 3.941 4.320 -0.001 0.000 0.270 200 A C 1.320 178.816 177.584 -0.146 0.000 1.019 200 A CA 2.714 54.693 52.037 -0.096 0.000 1.058 200 A CB -2.318 16.597 19.000 -0.141 0.000 1.085 200 A HN 2.438 nan 8.150 nan 0.000 0.857 201 H N -3.180 115.887 119.070 -0.005 0.000 2.497 201 H HA 0.093 4.649 4.556 -0.001 0.000 0.282 201 H C 2.105 177.433 175.328 -0.001 0.000 1.003 201 H CA 1.877 57.925 56.048 0.001 0.000 1.307 201 H CB -0.085 29.676 29.762 -0.002 0.000 1.437 201 H HN 1.149 nan 8.280 nan 0.000 0.544 202 H N -0.670 118.461 119.070 0.103 0.000 2.740 202 H HA 0.435 4.991 4.556 -0.001 0.000 0.265 202 H C 2.009 177.353 175.328 0.027 0.000 0.978 202 H CA 0.823 56.904 56.048 0.056 0.000 1.198 202 H CB -0.507 29.280 29.762 0.042 0.000 1.467 202 H HN 0.315 nan 8.280 nan 0.000 0.511 203 I N -0.453 120.126 120.570 0.015 0.000 2.947 203 I HA 0.669 4.838 4.170 -0.001 0.000 0.263 203 I C 2.508 178.622 176.117 -0.005 0.000 1.130 203 I CA 1.496 62.797 61.300 0.002 0.000 1.448 203 I CB -0.986 37.011 38.000 -0.005 0.000 1.222 203 I HN 0.732 nan 8.210 nan 0.000 0.453 204 A N -0.195 122.615 122.820 -0.017 0.000 1.942 204 A HA 0.541 4.861 4.320 -0.001 0.000 0.209 204 A C 2.468 180.043 177.584 -0.015 0.000 1.214 204 A CA 1.345 53.369 52.037 -0.022 0.000 0.686 204 A CB -0.738 18.238 19.000 -0.040 0.000 0.871 204 A HN 1.242 nan 8.150 nan 0.000 0.460 205 A N -0.619 122.191 122.820 -0.016 0.000 2.132 205 A HA 0.350 4.669 4.320 -0.001 0.000 0.213 205 A C 2.076 179.675 177.584 0.025 0.000 1.154 205 A CA 1.307 53.349 52.037 0.008 0.000 0.753 205 A CB -0.716 18.298 19.000 0.023 0.000 0.826 205 A HN 0.625 nan 8.150 nan 0.000 0.469 206 G N -0.499 108.316 108.800 0.026 0.000 2.551 206 G HA2 0.203 4.163 3.960 -0.001 0.000 0.216 206 G HA3 0.203 4.163 3.960 -0.001 0.000 0.216 206 G C 1.204 176.111 174.900 0.013 0.000 1.137 206 G CA 1.149 46.263 45.100 0.024 0.000 0.798 206 G HN 0.711 nan 8.290 nan 0.000 0.536 207 I N -0.191 120.384 120.570 0.009 0.000 3.265 207 I HA 0.640 4.810 4.170 -0.001 0.000 0.282 207 I C 2.642 178.762 176.117 0.005 0.000 1.207 207 I CA 1.284 62.587 61.300 0.006 0.000 1.449 207 I CB -0.753 37.249 38.000 0.004 0.000 1.121 207 I HN 0.206 nan 8.210 nan 0.000 0.442 208 V N 0.308 120.225 119.914 0.006 0.000 3.235 208 V HA 0.341 4.461 4.120 -0.001 0.000 0.259 208 V C 2.397 178.495 176.094 0.006 0.000 1.133 208 V CA 1.872 64.177 62.300 0.008 0.000 1.128 208 V CB -0.913 30.916 31.823 0.009 0.000 0.757 208 V HN 0.507 nan 8.190 nan 0.000 0.469 209 G N 0.165 108.967 108.800 0.004 0.000 2.430 209 G HA2 0.137 4.096 3.960 -0.001 0.000 0.216 209 G HA3 0.137 4.096 3.960 -0.001 0.000 0.216 209 G C 1.253 176.144 174.900 -0.015 0.000 1.146 209 G CA 1.512 46.609 45.100 -0.006 0.000 0.793 209 G HN 1.010 nan 8.290 nan 0.000 0.537 210 I N -0.011 120.555 120.570 -0.007 0.000 3.810 210 I HA 0.696 4.866 4.170 -0.001 0.000 0.322 210 I C 2.092 178.205 176.117 -0.006 0.000 1.288 210 I CA 0.984 62.279 61.300 -0.009 0.000 1.143 210 I CB -0.815 37.182 38.000 -0.005 0.000 1.012 210 I HN 0.349 nan 8.210 nan 0.000 0.423 211 I N -1.669 118.899 120.570 -0.003 0.000 4.197 211 I HA 0.718 4.888 4.170 -0.001 0.000 0.307 211 I C 2.225 178.346 176.117 0.006 0.000 1.236 211 I CA 1.241 62.542 61.300 0.002 0.000 1.321 211 I CB -0.505 37.498 38.000 0.005 0.000 1.309 211 I HN 0.496 nan 8.210 nan 0.000 0.450 212 A N 0.111 122.935 122.820 0.007 0.000 2.169 212 A HA 0.514 4.833 4.320 -0.001 0.000 0.210 212 A C 2.288 179.875 177.584 0.005 0.000 1.168 212 A CA 1.280 53.329 52.037 0.019 0.000 0.813 212 A CB -0.609 18.410 19.000 0.032 0.000 0.861 212 A HN 0.986 nan 8.150 nan 0.000 0.481 213 G N -0.705 108.079 108.800 -0.027 0.000 2.651 213 G HA2 0.284 4.243 3.960 -0.001 0.000 0.207 213 G HA3 0.284 4.243 3.960 -0.001 0.000 0.207 213 G C 1.461 176.328 174.900 -0.056 0.000 1.131 213 G CA 0.905 45.959 45.100 -0.076 0.000 0.816 213 G HN 0.793 nan 8.290 nan 0.000 0.534 214 L N -0.075 121.129 121.223 -0.032 0.000 2.201 214 L HA 0.430 4.769 4.340 -0.001 0.000 0.212 214 L C 2.939 179.804 176.870 -0.009 0.000 1.105 214 L CA 2.474 57.302 54.840 -0.021 0.000 0.775 214 L CB -1.987 40.064 42.059 -0.014 0.000 0.913 214 L HN 0.460 nan 8.230 nan 0.000 0.440 215 F N -0.766 119.184 119.950 -0.001 0.000 2.664 215 F HA 0.217 4.744 4.527 -0.001 0.000 0.296 215 F C 2.463 178.275 175.800 0.021 0.000 1.125 215 F CA 1.961 59.967 58.000 0.010 0.000 1.444 215 F CB -1.674 37.335 39.000 0.015 0.000 1.114 215 F HN 0.830 nan 8.300 nan 0.000 0.576 216 H N -0.821 118.261 119.070 0.021 0.000 2.470 216 H HA 0.218 4.774 4.556 -0.001 0.000 0.289 216 H C 2.460 177.811 175.328 0.037 0.000 1.033 216 H CA 1.814 57.892 56.048 0.049 0.000 1.331 216 H CB -0.978 28.821 29.762 0.061 0.000 1.414 216 H HN 0.852 nan 8.280 nan 0.000 0.545 217 I N 0.587 121.160 120.570 0.006 0.000 2.614 217 I HA 0.438 4.607 4.170 -0.001 0.000 0.258 217 I C 1.816 177.941 176.117 0.014 0.000 1.189 217 I CA 1.395 62.697 61.300 0.004 0.000 1.462 217 I CB -1.520 36.473 38.000 -0.012 0.000 1.092 217 I HN 0.895 nan 8.210 nan 0.000 0.442 218 L N -2.231 119.001 121.223 0.016 0.000 2.585 218 L HA 0.945 5.285 4.340 -0.001 0.000 0.260 218 L C 2.177 179.060 176.870 0.021 0.000 1.085 218 L CA 0.394 55.243 54.840 0.016 0.000 0.913 218 L CB 0.066 42.132 42.059 0.011 0.000 1.638 218 L HN 2.060 nan 8.230 nan 0.000 0.531 219 V N -2.821 117.103 119.914 0.017 0.000 0.639 219 V HA -0.030 4.089 4.120 -0.001 0.000 0.092 219 V C 2.330 178.435 176.094 0.019 0.000 1.425 219 V CA 5.304 67.615 62.300 0.018 0.000 3.259 219 V CB -2.054 29.782 31.823 0.021 0.000 0.513 219 V HN 3.183 nan 8.190 nan 0.000 0.516 220 R N -1.928 118.588 120.500 0.026 0.000 3.336 220 R HA 0.410 4.749 4.340 -0.001 0.000 0.260 220 R C 0.581 176.892 176.300 0.019 0.000 1.032 220 R CA 2.030 58.146 56.100 0.027 0.000 0.693 220 R CB -2.912 27.402 30.300 0.025 0.000 1.134 220 R HN 2.904 nan 8.270 nan 0.000 0.433 221 P HA 0.626 nan 4.420 nan 0.000 0.261 221 P C -0.771 176.534 177.300 0.008 0.000 1.203 221 P CA 0.372 63.478 63.100 0.011 0.000 0.767 221 P CB 0.342 32.048 31.700 0.011 0.000 0.785 222 P HA 0.505 nan 4.420 nan 0.000 0.226 222 P C 0.454 177.753 177.300 -0.001 0.000 1.758 222 P CA 1.062 64.163 63.100 0.002 0.000 0.896 222 P CB -0.914 30.787 31.700 0.002 0.000 1.784 223 Q N -0.788 119.011 119.800 -0.002 0.000 2.417 223 Q HA 0.540 4.880 4.340 -0.001 0.000 0.241 223 Q C 1.816 177.812 176.000 -0.007 0.000 1.008 223 Q CA 0.643 56.444 55.803 -0.004 0.000 0.901 223 Q CB -0.187 28.549 28.738 -0.003 0.000 1.259 223 Q HN 0.604 nan 8.270 nan 0.000 0.489 224 R N 0.081 120.576 120.500 -0.008 0.000 2.062 224 R HA 0.457 4.797 4.340 -0.001 0.000 0.231 224 R C 2.083 178.374 176.300 -0.014 0.000 1.136 224 R CA 2.608 58.701 56.100 -0.011 0.000 0.948 224 R CB -1.623 28.670 30.300 -0.010 0.000 0.845 224 R HN 2.596 nan 8.270 nan 0.000 0.430 225 L N -1.784 119.431 121.223 -0.013 0.000 3.389 225 L HA 0.357 4.697 4.340 -0.001 0.000 0.644 225 L C 1.226 178.085 176.870 -0.019 0.000 1.039 225 L CA 1.268 56.099 54.840 -0.016 0.000 1.211 225 L CB -3.076 38.972 42.059 -0.019 0.000 1.459 225 L HN 2.500 nan 8.230 nan 0.000 0.785 226 Y N -1.611 118.678 120.300 -0.017 0.000 2.928 226 Y HA 0.175 4.724 4.550 -0.001 0.000 0.464 226 Y C 1.878 177.767 175.900 -0.019 0.000 1.218 226 Y CA 2.828 60.917 58.100 -0.018 0.000 2.424 226 Y CB -2.040 36.407 38.460 -0.022 0.000 1.255 226 Y HN 2.688 nan 8.280 nan 0.000 0.636 227 K N 0.102 120.489 120.400 -0.022 0.000 2.167 227 K HA 0.732 5.052 4.320 -0.001 0.000 0.203 227 K C 1.203 177.788 176.600 -0.025 0.000 1.052 227 K CA 2.235 58.509 56.287 -0.022 0.000 0.956 227 K CB -0.376 32.110 32.500 -0.024 0.000 0.735 227 K HN 2.723 nan 8.250 nan 0.000 0.451 228 A N -1.503 121.300 122.820 -0.028 0.000 2.465 228 A HA 0.687 5.007 4.320 -0.001 0.000 0.292 228 A C 0.034 177.598 177.584 -0.033 0.000 1.041 228 A CA -0.051 51.968 52.037 -0.030 0.000 0.718 228 A CB 0.467 19.446 19.000 -0.035 0.000 1.266 228 A HN 1.123 nan 8.150 nan 0.000 0.403 229 L N 1.371 122.575 121.223 -0.031 0.000 2.731 229 L HA 0.999 5.338 4.340 -0.001 0.000 0.199 229 L C 1.352 178.199 176.870 -0.038 0.000 1.976 229 L CA 0.112 54.931 54.840 -0.035 0.000 2.802 229 L CB -0.805 41.236 42.059 -0.030 0.000 2.882 229 L HN 1.606 nan 8.230 nan 0.000 0.651 230 R N -0.898 119.580 120.500 -0.038 0.000 2.816 230 R HA 0.664 5.004 4.340 -0.001 0.000 0.382 230 R C 0.595 176.880 176.300 -0.026 0.000 1.140 230 R CA 0.945 57.023 56.100 -0.038 0.000 1.050 230 R CB -0.560 29.709 30.300 -0.051 0.000 1.396 230 R HN 2.044 nan 8.270 nan 0.000 0.583 231 M N -1.202 118.384 119.600 -0.022 0.000 2.333 231 M HA 0.487 4.967 4.480 -0.001 0.000 0.257 231 M C 1.676 177.968 176.300 -0.014 0.000 1.078 231 M CA 1.097 56.388 55.300 -0.015 0.000 1.005 231 M CB 0.292 32.884 32.600 -0.013 0.000 1.444 231 M HN 0.532 nan 8.290 nan 0.000 0.496 232 G N -0.299 108.490 108.800 -0.018 0.000 2.831 232 G HA2 0.445 4.405 3.960 -0.001 0.000 0.200 232 G HA3 0.445 4.405 3.960 -0.001 0.000 0.200 232 G C 0.439 175.328 174.900 -0.018 0.000 1.130 232 G CA 1.154 46.244 45.100 -0.018 0.000 0.678 232 G HN 0.975 nan 8.290 nan 0.000 0.795 233 N N -1.073 117.614 118.700 -0.022 0.000 2.402 233 N HA 0.615 5.354 4.740 -0.001 0.000 0.294 233 N C 0.815 176.313 175.510 -0.019 0.000 1.203 233 N CA -0.049 52.988 53.050 -0.022 0.000 0.838 233 N CB 1.220 39.688 38.487 -0.031 0.000 1.306 233 N HN 0.720 nan 8.380 nan 0.000 0.510 234 I N -1.029 119.533 120.570 -0.013 0.000 3.883 234 I HA 0.519 4.689 4.170 -0.001 0.000 0.326 234 I C 2.128 178.240 176.117 -0.008 0.000 1.283 234 I CA 1.422 62.718 61.300 -0.007 0.000 1.161 234 I CB -1.589 36.413 38.000 0.004 0.000 1.012 234 I HN 0.954 nan 8.210 nan 0.000 0.421 235 E N 0.511 120.702 120.200 -0.015 0.000 2.152 235 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 235 E C 2.224 178.807 176.600 -0.028 0.000 0.983 235 E CA 1.736 58.126 56.400 -0.016 0.000 0.818 235 E CB -1.563 28.114 29.700 -0.037 0.000 0.758 235 E HN 0.880 nan 8.360 nan 0.000 0.467 236 T N 0.096 114.627 114.554 -0.039 0.000 2.821 236 T HA 0.221 4.570 4.350 -0.001 0.000 0.267 236 T C 2.418 177.086 174.700 -0.053 0.000 1.046 236 T CA 2.938 65.009 62.100 -0.048 0.000 1.139 236 T CB -0.737 68.100 68.868 -0.051 0.000 0.871 236 T HN 0.801 nan 8.240 nan 0.000 0.454 237 V N 1.003 120.888 119.914 -0.050 0.000 2.548 237 V HA 0.346 4.466 4.120 -0.001 0.000 0.249 237 V C 3.169 179.234 176.094 -0.047 0.000 1.055 237 V CA 2.286 64.547 62.300 -0.066 0.000 1.065 237 V CB -1.226 30.566 31.823 -0.052 0.000 0.681 237 V HN 0.647 nan 8.190 nan 0.000 0.462 238 L N -0.599 120.612 121.223 -0.019 0.000 2.141 238 L HA 0.194 4.534 4.340 -0.001 0.000 0.209 238 L C 2.753 179.622 176.870 -0.001 0.000 1.094 238 L CA 2.908 57.749 54.840 0.001 0.000 0.763 238 L CB -1.814 40.258 42.059 0.022 0.000 0.908 238 L HN 0.727 nan 8.230 nan 0.000 0.437 239 S N -0.368 115.324 115.700 -0.012 0.000 2.515 239 S HA 0.189 4.659 4.470 -0.001 0.000 0.231 239 S C 2.309 176.894 174.600 -0.025 0.000 0.987 239 S CA 1.479 59.671 58.200 -0.013 0.000 0.936 239 S CB -0.659 62.527 63.200 -0.023 0.000 0.766 239 S HN 1.050 nan 8.310 nan 0.000 0.528 240 S N 0.201 115.875 115.700 -0.043 0.000 2.496 240 S HA 0.475 4.944 4.470 -0.001 0.000 0.224 240 S C 2.095 176.672 174.600 -0.037 0.000 0.996 240 S CA 1.304 59.467 58.200 -0.062 0.000 0.927 240 S CB -0.509 62.617 63.200 -0.123 0.000 0.774 240 S HN 0.730 nan 8.310 nan 0.000 0.524 241 S N 0.432 116.123 115.700 -0.015 0.000 2.486 241 S HA 0.499 4.969 4.470 -0.001 0.000 0.220 241 S C 2.071 176.680 174.600 0.015 0.000 1.011 241 S CA 0.889 59.096 58.200 0.011 0.000 0.921 241 S CB -0.806 62.409 63.200 0.024 0.000 0.785 241 S HN 0.918 nan 8.310 nan 0.000 0.517 242 I N 0.591 121.166 120.570 0.009 0.000 2.406 242 I HA 0.519 4.689 4.170 -0.001 0.000 0.249 242 I C 2.676 178.799 176.117 0.010 0.000 1.122 242 I CA 1.650 62.957 61.300 0.012 0.000 1.431 242 I CB -1.599 36.409 38.000 0.013 0.000 1.087 242 I HN 0.500 nan 8.210 nan 0.000 0.424 243 A N 0.194 123.017 122.820 0.004 0.000 2.066 243 A HA 0.344 4.664 4.320 -0.001 0.000 0.218 243 A C 2.496 180.086 177.584 0.009 0.000 1.157 243 A CA 1.505 53.544 52.037 0.003 0.000 0.670 243 A CB -0.697 18.300 19.000 -0.005 0.000 0.804 243 A HN 1.279 nan 8.150 nan 0.000 0.453 244 A N -0.725 122.104 122.820 0.014 0.000 2.132 244 A HA 0.425 4.744 4.320 -0.001 0.000 0.213 244 A C 2.002 179.603 177.584 0.027 0.000 1.154 244 A CA 1.118 53.170 52.037 0.026 0.000 0.753 244 A CB -0.642 18.380 19.000 0.037 0.000 0.826 244 A HN 0.947 nan 8.150 nan 0.000 0.469 245 V N -2.338 117.588 119.914 0.021 0.000 2.951 245 V HA 0.208 4.327 4.120 -0.001 0.000 0.255 245 V C 2.467 178.566 176.094 0.008 0.000 1.088 245 V CA 2.185 64.495 62.300 0.016 0.000 1.109 245 V CB -1.295 30.536 31.823 0.013 0.000 0.724 245 V HN 0.598 nan 8.190 nan 0.000 0.471 246 F N -1.029 118.926 119.950 0.009 0.000 2.615 246 F HA 0.333 4.860 4.527 -0.001 0.000 0.297 246 F C 2.160 177.964 175.800 0.007 0.000 1.124 246 F CA 1.510 59.512 58.000 0.004 0.000 1.451 246 F CB -0.975 38.029 39.000 0.006 0.000 1.103 246 F HN 0.523 nan 8.300 nan 0.000 0.569 247 F N -0.663 119.296 119.950 0.014 0.000 2.731 247 F HA 0.649 5.176 4.527 -0.001 0.000 0.298 247 F C 2.130 177.946 175.800 0.027 0.000 1.106 247 F CA 0.884 58.896 58.000 0.020 0.000 1.329 247 F CB -0.827 38.186 39.000 0.022 0.000 1.100 247 F HN 0.430 nan 8.300 nan 0.000 0.592 248 A N -0.404 122.433 122.820 0.028 0.000 2.063 248 A HA 0.483 4.802 4.320 -0.001 0.000 0.211 248 A C 2.264 179.867 177.584 0.032 0.000 1.177 248 A CA 1.328 53.389 52.037 0.039 0.000 0.759 248 A CB -0.838 18.190 19.000 0.046 0.000 0.857 248 A HN 0.966 nan 8.150 nan 0.000 0.468 249 A N -1.357 121.467 122.820 0.008 0.000 1.943 249 A HA 0.329 4.648 4.320 -0.001 0.000 0.213 249 A C 2.212 179.785 177.584 -0.018 0.000 1.181 249 A CA 1.356 53.380 52.037 -0.023 0.000 0.653 249 A CB -0.914 18.056 19.000 -0.049 0.000 0.833 249 A HN 1.015 nan 8.150 nan 0.000 0.451 250 F N -0.213 119.735 119.950 -0.003 0.000 2.325 250 F HA 0.277 4.804 4.527 -0.001 0.000 0.299 250 F C 2.553 178.369 175.800 0.026 0.000 1.090 250 F CA 1.581 59.584 58.000 0.005 0.000 1.392 250 F CB -1.002 38.001 39.000 0.004 0.000 1.053 250 F HN 0.310 nan 8.300 nan 0.000 0.521 251 V N 0.208 120.143 119.914 0.035 0.000 2.788 251 V HA 0.193 4.312 4.120 -0.001 0.000 0.251 251 V C 2.522 178.656 176.094 0.068 0.000 1.068 251 V CA 2.110 64.437 62.300 0.046 0.000 1.090 251 V CB -1.008 30.843 31.823 0.045 0.000 0.710 251 V HN 0.663 nan 8.190 nan 0.000 0.467 252 V N -0.379 119.589 119.914 0.091 0.000 2.407 252 V HA 0.138 4.258 4.120 -0.001 0.000 0.245 252 V C 2.658 178.932 176.094 0.300 0.000 1.041 252 V CA 2.703 65.107 62.300 0.174 0.000 1.040 252 V CB -0.821 31.120 31.823 0.196 0.000 0.671 252 V HN 0.570 nan 8.190 nan 0.000 0.455 253 A N 0.465 123.406 122.820 0.202 0.000 2.014 253 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 253 A C 2.375 180.061 177.584 0.170 0.000 1.163 253 A CA 1.637 53.818 52.037 0.239 0.000 0.652 253 A CB -0.932 18.100 19.000 0.054 0.000 0.808 253 A HN 0.909 nan 8.150 nan 0.000 0.449 254 G N -1.557 107.302 108.800 0.097 0.000 2.744 254 G HA2 0.178 4.137 3.960 -0.001 0.000 0.211 254 G HA3 0.178 4.137 3.960 -0.001 0.000 0.211 254 G C 1.263 176.184 174.900 0.034 0.000 1.143 254 G CA 1.595 46.729 45.100 0.056 0.000 0.788 254 G HN 0.605 nan 8.290 nan 0.000 0.534 255 T N -0.190 114.381 114.554 0.028 0.000 2.896 255 T HA 0.221 4.570 4.350 -0.001 0.000 0.263 255 T C 2.505 177.154 174.700 -0.085 0.000 1.050 255 T CA 2.487 64.551 62.100 -0.060 0.000 1.140 255 T CB -0.344 68.431 68.868 -0.155 0.000 0.877 255 T HN 0.382 nan 8.240 nan 0.000 0.457 256 M N -0.751 118.819 119.600 -0.049 0.000 2.213 256 M HA 0.340 4.820 4.480 -0.001 0.000 0.263 256 M C 2.629 178.916 176.300 -0.021 0.000 1.062 256 M CA 2.329 57.591 55.300 -0.064 0.000 1.105 256 M CB -2.265 30.332 32.600 -0.005 0.000 1.385 256 M HN 1.834 nan 8.290 nan 0.000 0.417 257 W N -4.046 117.258 121.300 0.007 0.000 3.160 257 W HA 0.223 4.883 4.660 -0.001 0.000 0.299 257 W C 0.449 176.978 176.519 0.017 0.000 1.141 257 W CA 0.831 58.182 57.345 0.010 0.000 0.612 257 W CB -2.868 26.591 29.460 -0.001 0.000 2.186 257 W HN 2.500 nan 8.180 nan 0.000 1.364 404 G N -1.348 107.464 108.800 0.020 0.000 4.101 404 G HA2 0.712 4.672 3.960 -0.001 0.000 0.262 404 G HA3 0.712 4.672 3.960 -0.001 0.000 0.262 404 G C -0.209 174.698 174.900 0.012 0.000 1.181 404 G CA 1.756 46.860 45.100 0.007 0.000 0.640 404 G HN 1.125 nan 8.290 nan 0.000 0.467 405 E N -0.531 119.679 120.200 0.017 0.000 3.788 405 E HA 0.761 5.110 4.350 -0.001 0.000 0.252 405 E C 2.137 178.746 176.600 0.015 0.000 1.028 405 E CA 0.598 57.009 56.400 0.018 0.000 0.965 405 E CB -0.572 29.145 29.700 0.027 0.000 2.914 405 E HN 1.132 nan 8.360 nan 0.000 0.544 406 L N -0.345 120.892 121.223 0.023 0.000 2.341 406 L HA 0.505 4.844 4.340 -0.001 0.000 0.214 406 L C 1.801 178.680 176.870 0.015 0.000 1.115 406 L CA 2.230 57.082 54.840 0.020 0.000 0.820 406 L CB -1.738 40.337 42.059 0.027 0.000 0.944 406 L HN 1.087 nan 8.230 nan 0.000 0.452 407 N N -0.016 118.694 118.700 0.016 0.000 2.726 407 N HA 0.500 5.239 4.740 -0.001 0.000 0.253 407 N C 0.596 176.082 175.510 -0.041 0.000 1.530 407 N CA 0.105 53.151 53.050 -0.007 0.000 0.772 407 N CB 0.355 38.851 38.487 0.015 0.000 1.220 407 N HN 0.753 nan 8.380 nan 0.000 0.508 408 G N 0.062 108.838 108.800 -0.040 0.000 2.778 408 G HA2 0.518 4.477 3.960 -0.001 0.000 0.287 408 G HA3 0.518 4.477 3.960 -0.001 0.000 0.287 408 G C 0.329 175.171 174.900 -0.097 0.000 0.747 408 G CA 1.138 46.206 45.100 -0.054 0.000 1.961 408 G HN 1.158 nan 8.290 nan 0.000 0.539 409 Q N -0.669 119.026 119.800 -0.175 0.000 3.078 409 Q HA 0.957 5.297 4.340 -0.001 0.000 0.348 409 Q C -0.002 175.793 176.000 -0.343 0.000 0.861 409 Q CA 0.014 55.675 55.803 -0.237 0.000 0.822 409 Q CB 0.619 29.195 28.738 -0.270 0.000 1.395 409 Q HN 1.297 nan 8.270 nan 0.000 0.497 410 T N -0.436 113.885 114.554 -0.388 0.000 2.900 410 T HA 0.781 5.130 4.350 -0.001 0.000 0.295 410 T C -0.528 173.904 174.700 -0.447 0.000 1.044 410 T CA -0.618 61.269 62.100 -0.355 0.000 0.995 410 T CB 0.668 69.456 68.868 -0.133 0.000 1.072 410 T HN 0.530 nan 8.240 nan 0.000 0.473 411 F N 0.529 120.480 119.950 0.002 0.000 2.456 411 F HA 0.782 5.309 4.527 -0.001 0.000 0.364 411 F C 1.749 177.550 175.800 0.002 0.000 1.092 411 F CA 0.586 58.587 58.000 0.002 0.000 1.125 411 F CB 1.109 40.110 39.000 0.003 0.000 1.543 411 F HN 0.786 nan 8.300 nan 0.000 0.504 412 T N -2.343 112.355 114.554 0.240 0.000 3.466 412 T HA 0.218 4.568 4.350 -0.001 0.000 0.281 412 T C 0.193 174.945 174.700 0.086 0.000 0.857 412 T CA 0.321 62.493 62.100 0.120 0.000 0.961 412 T CB -1.457 67.458 68.868 0.078 0.000 1.211 412 T HN 0.597 nan 8.240 nan 0.000 0.559 413 D N 1.760 122.212 120.400 0.087 0.000 2.382 413 D HA 0.631 5.271 4.640 -0.001 0.000 0.245 413 D C -0.316 175.991 176.300 0.011 0.000 1.120 413 D CA -0.396 53.628 54.000 0.041 0.000 0.890 413 D CB 0.035 40.855 40.800 0.035 0.000 1.201 413 D HN 0.374 nan 8.370 nan 0.000 0.433 414 P HA 0.053 nan 4.420 nan 0.000 0.216 414 P C 0.937 178.213 177.300 -0.041 0.000 1.150 414 P CA 2.459 65.551 63.100 -0.015 0.000 0.837 414 P CB -1.642 30.053 31.700 -0.008 0.000 0.786 415 P HA 0.077 4.497 4.420 -0.001 0.000 0.221 415 P C 1.803 179.030 177.300 -0.121 0.000 1.145 415 P CA 2.400 65.462 63.100 -0.063 0.000 0.795 415 P CB -1.158 30.516 31.700 -0.044 0.000 0.775 416 T N -1.631 112.823 114.554 -0.166 0.000 2.812 416 T HA 0.250 4.599 4.350 -0.001 0.000 0.264 416 T C 2.261 176.762 174.700 -0.332 0.000 1.042 416 T CA 2.158 64.033 62.100 -0.375 0.000 1.140 416 T CB -0.698 67.873 68.868 -0.495 0.000 0.870 416 T HN 0.562 nan 8.240 nan 0.000 0.445 417 V N 0.890 120.699 119.914 -0.174 0.000 2.667 417 V HA 0.350 4.470 4.120 -0.001 0.000 0.252 417 V C 2.661 178.702 176.094 -0.089 0.000 1.065 417 V CA 2.375 64.611 62.300 -0.107 0.000 1.083 417 V CB -1.363 30.434 31.823 -0.044 0.000 0.692 417 V HN 0.636 nan 8.190 nan 0.000 0.468 418 K N -0.240 120.107 120.400 -0.088 0.000 2.458 418 K HA 0.614 4.933 4.320 -0.001 0.000 0.194 418 K C 1.574 178.130 176.600 -0.074 0.000 1.024 418 K CA 1.278 57.526 56.287 -0.064 0.000 1.108 418 K CB -0.580 31.892 32.500 -0.048 0.000 0.846 418 K HN 1.025 nan 8.250 nan 0.000 0.518 419 S N -2.367 113.265 115.700 -0.113 0.000 2.628 419 S HA 0.384 4.854 4.470 -0.001 0.000 0.246 419 S C 2.070 176.602 174.600 -0.114 0.000 1.062 419 S CA 0.768 58.901 58.200 -0.112 0.000 1.028 419 S CB -0.148 62.965 63.200 -0.145 0.000 0.985 419 S HN 0.813 nan 8.310 nan 0.000 0.551 420 Y N 0.127 120.347 120.300 -0.134 0.000 2.389 420 Y HA 0.623 5.173 4.550 -0.001 0.000 0.292 420 Y C 2.658 178.529 175.900 -0.048 0.000 1.117 420 Y CA 1.131 59.174 58.100 -0.095 0.000 1.195 420 Y CB -0.873 37.522 38.460 -0.108 0.000 1.076 420 Y HN 0.513 nan 8.280 nan 0.000 0.548 421 A N 0.699 123.491 122.820 -0.047 0.000 2.021 421 A HA 0.180 4.499 4.320 -0.001 0.000 0.216 421 A C 2.263 179.832 177.584 -0.025 0.000 1.163 421 A CA 1.597 53.617 52.037 -0.028 0.000 0.676 421 A CB -0.845 18.140 19.000 -0.025 0.000 0.818 421 A HN 0.760 nan 8.150 nan 0.000 0.453 422 R N -0.633 119.848 120.500 -0.031 0.000 2.193 422 R HA 0.095 4.434 4.340 -0.001 0.000 0.213 422 R C 2.325 178.614 176.300 -0.018 0.000 1.055 422 R CA 2.066 58.152 56.100 -0.022 0.000 0.995 422 R CB -1.497 28.790 30.300 -0.023 0.000 0.893 422 R HN 0.690 nan 8.270 nan 0.000 0.459 423 K N 0.030 120.417 120.400 -0.021 0.000 2.116 423 K HA 0.440 4.759 4.320 -0.001 0.000 0.203 423 K C 2.562 179.153 176.600 -0.015 0.000 1.052 423 K CA 1.210 57.489 56.287 -0.014 0.000 0.952 423 K CB -0.805 31.688 32.500 -0.013 0.000 0.729 423 K HN 0.671 nan 8.250 nan 0.000 0.446 424 A N 0.907 123.718 122.820 -0.015 0.000 2.067 424 A HA 0.261 4.581 4.320 -0.001 0.000 0.219 424 A C 2.647 180.218 177.584 -0.021 0.000 1.158 424 A CA 1.761 53.790 52.037 -0.014 0.000 0.661 424 A CB -0.925 18.069 19.000 -0.009 0.000 0.801 424 A HN 0.942 nan 8.150 nan 0.000 0.452 425 I N -2.008 118.548 120.570 -0.023 0.000 2.286 425 I HA 0.160 4.330 4.170 -0.001 0.000 0.245 425 I C 2.751 178.843 176.117 -0.042 0.000 1.104 425 I CA 2.313 63.597 61.300 -0.027 0.000 1.397 425 I CB -2.059 35.928 38.000 -0.021 0.000 1.072 425 I HN 0.598 nan 8.210 nan 0.000 0.417 426 F N 0.378 120.298 119.950 -0.049 0.000 2.234 426 F HA 0.369 4.896 4.527 -0.001 0.000 0.299 426 F C 1.970 177.710 175.800 -0.099 0.000 1.087 426 F CA 1.758 59.704 58.000 -0.089 0.000 1.340 426 F CB -0.729 38.219 39.000 -0.086 0.000 1.031 426 F HN 1.088 nan 8.300 nan 0.000 0.500 427 G N -1.810 106.952 108.800 -0.063 0.000 2.294 427 G HA2 0.494 4.453 3.960 -0.001 0.000 0.061 427 G HA3 0.494 4.453 3.960 -0.001 0.000 0.061 427 G C -0.244 174.637 174.900 -0.031 0.000 0.835 427 G CA 0.631 45.699 45.100 -0.054 0.000 1.182 427 G HN 1.191 nan 8.290 nan 0.000 0.449 428 E N -0.694 119.492 120.200 -0.024 0.000 2.231 428 E HA 0.801 5.150 4.350 -0.001 0.000 0.277 428 E C 0.464 177.063 176.600 -0.001 0.000 0.999 428 E CA -0.256 56.139 56.400 -0.009 0.000 0.827 428 E CB 0.785 30.482 29.700 -0.004 0.000 1.101 428 E HN 2.075 nan 8.360 nan 0.000 0.393 429 I N -0.386 120.188 120.570 0.007 0.000 2.618 429 I HA 0.680 4.850 4.170 -0.001 0.000 0.284 429 I C 0.534 176.664 176.117 0.020 0.000 1.146 429 I CA 0.628 61.937 61.300 0.014 0.000 1.425 429 I CB -1.215 36.798 38.000 0.022 0.000 1.383 429 I HN 1.743 nan 8.210 nan 0.000 0.562 430 F N 2.172 122.136 119.950 0.024 0.000 2.799 430 F HA 0.833 5.360 4.527 -0.001 0.000 0.316 430 F C -0.057 175.762 175.800 0.032 0.000 1.155 430 F CA -0.303 57.714 58.000 0.028 0.000 0.916 430 F CB -0.012 39.004 39.000 0.027 0.000 1.294 430 F HN 1.577 nan 8.300 nan 0.000 0.447 431 E N -0.223 119.997 120.200 0.032 0.000 3.601 431 E HA 0.987 5.337 4.350 -0.001 0.000 0.273 431 E C -0.225 176.396 176.600 0.035 0.000 1.368 431 E CA -0.255 56.164 56.400 0.032 0.000 1.286 431 E CB 0.369 30.086 29.700 0.028 0.000 1.383 431 E HN 2.560 nan 8.360 nan 0.000 0.746 432 F N -1.782 118.186 119.950 0.031 0.000 2.639 432 F HA 0.558 5.084 4.527 -0.001 0.000 0.320 432 F C -0.086 175.726 175.800 0.021 0.000 1.128 432 F CA -0.018 58.002 58.000 0.032 0.000 1.037 432 F CB 0.802 39.826 39.000 0.040 0.000 1.288 432 F HN 0.858 nan 8.300 nan 0.000 0.463 433 D N 0.604 121.015 120.400 0.019 0.000 2.894 433 D HA 0.498 5.137 4.640 -0.001 0.000 0.248 433 D C 1.016 177.319 176.300 0.006 0.000 1.291 433 D CA 0.778 54.785 54.000 0.011 0.000 0.840 433 D CB 0.032 40.838 40.800 0.010 0.000 1.044 433 D HN 1.685 nan 8.370 nan 0.000 0.484 434 T N -1.528 113.029 114.554 0.004 0.000 3.227 434 T HA 0.351 4.700 4.350 -0.001 0.000 0.257 434 T C 1.565 176.259 174.700 -0.010 0.000 1.162 434 T CA 1.396 63.493 62.100 -0.006 0.000 1.051 434 T CB -0.483 68.376 68.868 -0.014 0.000 0.953 434 T HN 0.583 nan 8.240 nan 0.000 0.535 435 E N 0.481 120.678 120.200 -0.005 0.000 2.320 435 E HA 0.475 4.825 4.350 -0.001 0.000 0.189 435 E C 1.605 178.201 176.600 -0.007 0.000 1.100 435 E CA 0.780 57.176 56.400 -0.006 0.000 1.009 435 E CB -1.535 28.163 29.700 -0.003 0.000 1.145 435 E HN 0.811 nan 8.360 nan 0.000 0.454 436 T N -1.049 113.501 114.554 -0.008 0.000 3.246 436 T HA 0.616 4.966 4.350 -0.001 0.000 0.231 436 T C 1.210 175.903 174.700 -0.011 0.000 0.986 436 T CA 1.550 63.645 62.100 -0.008 0.000 1.340 436 T CB -0.312 68.552 68.868 -0.007 0.000 1.063 436 T HN 1.091 nan 8.240 nan 0.000 0.427 437 L N 0.544 121.759 121.223 -0.013 0.000 2.362 437 L HA 0.822 5.161 4.340 -0.001 0.000 0.275 437 L C 0.866 177.724 176.870 -0.020 0.000 0.998 437 L CA 0.382 55.213 54.840 -0.016 0.000 0.820 437 L CB -0.467 41.583 42.059 -0.015 0.000 1.270 437 L HN 1.591 nan 8.230 nan 0.000 0.415 438 N N 0.350 119.037 118.700 -0.021 0.000 1.175 438 N HA 0.372 5.111 4.740 -0.001 0.000 0.114 438 N C 0.873 176.363 175.510 -0.033 0.000 0.804 438 N CA 2.655 55.689 53.050 -0.026 0.000 0.858 438 N CB -1.561 36.908 38.487 -0.029 0.000 1.032 438 N HN 3.107 nan 8.380 nan 0.000 0.617 439 S N -2.232 113.441 115.700 -0.046 0.000 2.611 439 S HA 0.787 5.256 4.470 -0.001 0.000 0.268 439 S C -0.040 174.503 174.600 -0.094 0.000 1.156 439 S CA 1.301 59.465 58.200 -0.058 0.000 0.817 439 S CB -0.412 62.759 63.200 -0.048 0.000 1.122 439 S HN 2.372 nan 8.310 nan 0.000 0.466 440 D N -0.845 119.482 120.400 -0.122 0.000 2.363 440 D HA 0.637 5.276 4.640 -0.001 0.000 0.240 440 D C 1.003 177.182 176.300 -0.202 0.000 1.236 440 D CA 0.341 54.211 54.000 -0.218 0.000 0.927 440 D CB 0.371 41.026 40.800 -0.242 0.000 1.150 440 D HN 2.282 nan 8.370 nan 0.000 0.458 441 G N -2.685 105.939 108.800 -0.294 0.000 2.398 441 G HA2 0.495 4.454 3.960 -0.001 0.000 0.221 441 G HA3 0.495 4.454 3.960 -0.001 0.000 0.221 441 G C 0.192 174.995 174.900 -0.162 0.000 1.112 441 G CA 0.697 45.686 45.100 -0.185 0.000 0.823 441 G HN 2.063 nan 8.290 nan 0.000 0.487 442 I N -2.037 118.389 120.570 -0.240 0.000 2.958 442 I HA 0.744 4.913 4.170 -0.001 0.000 0.275 442 I C 0.932 177.064 176.117 0.026 0.000 0.976 442 I CA 0.745 61.985 61.300 -0.100 0.000 1.808 442 I CB -0.518 37.433 38.000 -0.082 0.000 1.943 442 I HN 1.221 nan 8.210 nan 0.000 0.363 443 F N 0.895 120.851 119.950 0.010 0.000 2.145 443 F HA 0.270 4.796 4.527 -0.001 0.000 0.458 443 F C 0.390 176.197 175.800 0.011 0.000 1.218 443 F CA 0.601 58.609 58.000 0.012 0.000 1.489 443 F CB -1.089 37.916 39.000 0.007 0.000 2.341 443 F HN 1.475 nan 8.300 nan 0.000 0.736 444 R N 1.463 122.100 120.500 0.229 0.000 2.781 444 R HA 0.927 5.266 4.340 -0.001 0.000 0.269 444 R C -0.304 176.081 176.300 0.140 0.000 1.025 444 R CA -0.362 55.819 56.100 0.135 0.000 0.914 444 R CB 0.929 31.278 30.300 0.082 0.000 1.236 444 R HN 1.064 nan 8.270 nan 0.000 0.465 445 T N -0.191 114.430 114.554 0.113 0.000 2.771 445 T HA 0.563 4.912 4.350 -0.001 0.000 0.291 445 T C 1.359 176.197 174.700 0.230 0.000 0.954 445 T CA 0.351 62.532 62.100 0.135 0.000 1.045 445 T CB 0.581 69.510 68.868 0.102 0.000 0.917 445 T HN 1.427 nan 8.240 nan 0.000 0.484 446 S N 2.436 118.274 115.700 0.229 0.000 2.470 446 S HA 0.484 4.954 4.470 -0.001 0.000 0.225 446 S C 0.636 175.396 174.600 0.266 0.000 1.006 446 S CA 1.232 59.603 58.200 0.284 0.000 0.934 446 S CB -0.870 62.410 63.200 0.134 0.000 0.778 446 S HN 0.729 nan 8.310 nan 0.000 0.517 447 P HA 0.267 nan 4.420 nan 0.000 0.201 447 P C 1.784 179.199 177.300 0.191 0.000 1.153 447 P CA 1.583 64.767 63.100 0.141 0.000 0.894 447 P CB -0.276 31.458 31.700 0.057 0.000 0.736 448 R N -0.306 120.276 120.500 0.138 0.000 2.280 448 R HA 0.183 4.523 4.340 -0.001 0.000 0.207 448 R C 2.416 178.834 176.300 0.197 0.000 1.043 448 R CA 1.859 58.054 56.100 0.158 0.000 1.006 448 R CB -1.969 28.382 30.300 0.086 0.000 0.885 448 R HN 0.486 nan 8.270 nan 0.000 0.467 449 G N -0.938 107.976 108.800 0.190 0.000 2.395 449 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.214 449 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.214 449 G C 1.310 176.245 174.900 0.059 0.000 1.177 449 G CA 0.552 45.707 45.100 0.091 0.000 0.794 449 G HN 0.682 nan 8.290 nan 0.000 0.532 450 W N -0.775 120.600 121.300 0.125 0.000 2.863 450 W HA 0.374 5.033 4.660 -0.000 0.000 0.258 450 W C 1.878 178.533 176.519 0.227 0.000 1.298 450 W CA -0.646 56.777 57.345 0.129 0.000 1.451 450 W CB -0.179 29.324 29.460 0.072 0.000 1.107 450 W HN 0.143 nan 8.180 nan 0.000 0.641 451 F N 0.773 120.889 119.950 0.276 0.000 2.270 451 F HA 0.025 4.552 4.527 -0.001 0.000 0.295 451 F C 2.500 178.386 175.800 0.144 0.000 1.087 451 F CA 2.109 60.221 58.000 0.185 0.000 1.365 451 F CB -0.645 38.427 39.000 0.121 0.000 1.056 451 F HN -0.119 nan 8.300 nan 0.000 0.506 452 T N -1.311 113.399 114.554 0.259 0.000 3.085 452 T HA -0.149 4.201 4.350 -0.001 0.000 0.263 452 T C 1.586 176.336 174.700 0.083 0.000 1.127 452 T CA 0.925 63.105 62.100 0.133 0.000 1.103 452 T CB -0.942 68.006 68.868 0.133 0.000 0.921 452 T HN 0.270 nan 8.240 nan 0.000 0.510 453 F N 1.925 121.852 119.950 -0.038 0.000 2.259 453 F HA 0.326 4.852 4.527 -0.002 0.000 0.298 453 F C 2.486 178.245 175.800 -0.068 0.000 1.088 453 F CA 0.604 58.560 58.000 -0.073 0.000 1.358 453 F CB -0.087 38.849 39.000 -0.108 0.000 1.040 453 F HN 0.204 nan 8.300 nan 0.000 0.505 454 A N -0.892 121.902 122.820 -0.043 0.000 2.066 454 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 454 A C 2.084 179.543 177.584 -0.207 0.000 1.157 454 A CA 1.573 53.516 52.037 -0.155 0.000 0.670 454 A CB -1.975 16.913 19.000 -0.187 0.000 0.804 454 A HN 0.649 nan 8.150 nan 0.000 0.453 455 H N -1.852 117.106 119.070 -0.187 0.000 2.462 455 H HA 0.358 4.914 4.556 -0.001 0.000 0.292 455 H C 2.240 177.481 175.328 -0.146 0.000 1.049 455 H CA 1.692 57.654 56.048 -0.143 0.000 1.334 455 H CB -0.368 29.341 29.762 -0.088 0.000 1.404 455 H HN 0.692 nan 8.280 nan 0.000 0.544 456 A N 0.259 122.953 122.820 -0.211 0.000 2.081 456 A HA 0.406 4.726 4.320 -0.001 0.000 0.214 456 A C 2.638 180.066 177.584 -0.260 0.000 1.158 456 A CA 1.370 53.270 52.037 -0.227 0.000 0.724 456 A CB -0.586 18.249 19.000 -0.275 0.000 0.826 456 A HN 0.988 nan 8.150 nan 0.000 0.463 457 V N -2.363 117.358 119.914 -0.322 0.000 3.235 457 V HA 0.260 4.379 4.120 -0.001 0.000 0.259 457 V C 2.448 178.456 176.094 -0.143 0.000 1.133 457 V CA 1.990 64.135 62.300 -0.259 0.000 1.128 457 V CB -1.299 30.345 31.823 -0.299 0.000 0.757 457 V HN 0.563 nan 8.190 nan 0.000 0.469 458 F N 0.015 119.889 119.950 -0.128 0.000 2.234 458 F HA 0.397 4.924 4.527 -0.001 0.000 0.296 458 F C 2.447 178.217 175.800 -0.050 0.000 1.089 458 F CA 1.519 59.472 58.000 -0.078 0.000 1.343 458 F CB -0.842 38.110 39.000 -0.080 0.000 1.040 458 F HN 0.417 nan 8.300 nan 0.000 0.498 459 A N 0.100 122.885 122.820 -0.059 0.000 2.209 459 A HA 0.361 4.680 4.320 -0.001 0.000 0.212 459 A C 2.065 179.639 177.584 -0.015 0.000 1.158 459 A CA 1.458 53.475 52.037 -0.032 0.000 0.742 459 A CB -1.188 17.788 19.000 -0.041 0.000 0.790 459 A HN 1.382 nan 8.150 nan 0.000 0.472 460 L N -2.550 118.655 121.223 -0.030 0.000 2.529 460 L HA 0.604 4.943 4.340 -0.001 0.000 0.223 460 L C 2.187 179.088 176.870 0.052 0.000 1.113 460 L CA 1.474 56.307 54.840 -0.011 0.000 0.861 460 L CB -1.369 40.653 42.059 -0.062 0.000 1.012 460 L HN 0.751 nan 8.230 nan 0.000 0.461 461 L N -4.091 117.155 121.223 0.038 0.000 2.858 461 L HA 0.701 5.041 4.340 -0.001 0.000 0.251 461 L C 2.120 179.020 176.870 0.050 0.000 1.149 461 L CA 1.257 56.133 54.840 0.059 0.000 0.955 461 L CB -1.296 40.776 42.059 0.020 0.000 1.289 461 L HN 0.711 nan 8.230 nan 0.000 0.542 462 F N -2.726 117.250 119.950 0.044 0.000 2.680 462 F HA 0.448 4.974 4.527 -0.001 0.000 0.290 462 F C 2.223 178.052 175.800 0.049 0.000 1.114 462 F CA 1.126 59.146 58.000 0.033 0.000 1.333 462 F CB -0.523 38.485 39.000 0.015 0.000 1.091 462 F HN 0.443 nan 8.300 nan 0.000 0.606 463 F N -1.559 118.436 119.950 0.075 0.000 2.473 463 F HA 0.339 4.865 4.527 -0.001 0.000 0.294 463 F C 1.991 177.891 175.800 0.168 0.000 1.103 463 F CA 1.394 59.450 58.000 0.093 0.000 1.442 463 F CB -0.796 38.250 39.000 0.078 0.000 1.097 463 F HN 0.229 nan 8.300 nan 0.000 0.547 464 F N 0.789 120.752 119.950 0.021 0.000 2.559 464 F HA 0.367 4.894 4.527 0.000 0.000 0.286 464 F C 2.217 178.064 175.800 0.078 0.000 1.108 464 F CA 0.860 58.887 58.000 0.044 0.000 1.436 464 F CB -0.449 38.557 39.000 0.010 0.000 1.130 464 F HN 0.000 nan 8.300 nan 0.000 0.584 465 G N -1.332 107.473 108.800 0.008 0.000 2.448 465 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 465 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 465 G C 1.453 176.344 174.900 -0.014 0.000 1.135 465 G CA 1.093 46.158 45.100 -0.058 0.000 0.784 465 G HN 0.590 nan 8.290 nan 0.000 0.543 466 H N -1.049 118.023 119.070 0.002 0.000 2.547 466 H HA 0.454 5.009 4.556 -0.001 0.000 0.272 466 H C 2.511 177.836 175.328 -0.005 0.000 0.971 466 H CA 1.168 57.220 56.048 0.007 0.000 1.245 466 H CB -0.300 29.468 29.762 0.011 0.000 1.440 466 H HN 0.460 nan 8.280 nan 0.000 0.540 467 I N -1.560 119.003 120.570 -0.011 0.000 2.500 467 I HA 0.098 4.267 4.170 -0.001 0.000 0.252 467 I C 2.357 178.445 176.117 -0.048 0.000 1.142 467 I CA 1.515 62.806 61.300 -0.015 0.000 1.451 467 I CB -1.206 36.815 38.000 0.034 0.000 1.093 467 I HN 0.804 nan 8.210 nan 0.000 0.430 468 W N 0.849 121.957 121.300 -0.319 0.000 2.443 468 W HA -0.032 4.627 4.660 -0.001 0.000 0.296 468 W C 2.872 179.274 176.519 -0.195 0.000 1.202 468 W CA 2.475 59.619 57.345 -0.334 0.000 1.312 468 W CB -0.432 28.677 29.460 -0.585 0.000 1.120 468 W HN 0.581 nan 8.180 nan 0.000 0.536 469 H N -0.983 118.138 119.070 0.086 0.000 2.529 469 H HA 0.233 4.789 4.556 -0.001 0.000 0.277 469 H C 2.043 177.313 175.328 -0.097 0.000 0.999 469 H CA 1.309 57.361 56.048 0.006 0.000 1.256 469 H CB -0.969 28.853 29.762 0.100 0.000 1.402 469 H HN 0.274 nan 8.280 nan 0.000 0.566 470 G N -0.200 108.546 108.800 -0.091 0.000 2.448 470 G HA2 0.135 4.094 3.960 -0.001 0.000 0.218 470 G HA3 0.135 4.094 3.960 -0.001 0.000 0.218 470 G C 2.024 176.848 174.900 -0.126 0.000 1.135 470 G CA 1.101 46.148 45.100 -0.088 0.000 0.784 470 G HN 0.867 nan 8.290 nan 0.000 0.543 471 A N 0.592 123.298 122.820 -0.191 0.000 1.878 471 A HA 0.329 4.649 4.320 -0.001 0.000 0.213 471 A C 2.530 179.972 177.584 -0.237 0.000 1.192 471 A CA 1.806 53.717 52.037 -0.210 0.000 0.619 471 A CB -0.490 18.357 19.000 -0.255 0.000 0.837 471 A HN 0.435 nan 8.150 nan 0.000 0.446 472 R N -0.353 119.945 120.500 -0.337 0.000 2.319 472 R HA 0.343 4.682 4.340 -0.001 0.000 0.204 472 R C 1.816 178.004 176.300 -0.187 0.000 0.954 472 R CA 1.694 57.612 56.100 -0.303 0.000 1.066 472 R CB -2.095 27.927 30.300 -0.464 0.000 0.991 472 R HN 0.706 nan 8.270 nan 0.000 0.486 473 T N -1.604 112.860 114.554 -0.150 0.000 2.976 473 T HA 0.479 4.828 4.350 -0.001 0.000 0.257 473 T C 1.453 176.104 174.700 -0.082 0.000 1.051 473 T CA 1.733 63.774 62.100 -0.098 0.000 1.141 473 T CB 0.148 68.967 68.868 -0.081 0.000 0.881 473 T HN 0.986 nan 8.240 nan 0.000 0.461 474 L N -0.354 120.818 121.223 -0.085 0.000 2.783 474 L HA 0.779 5.118 4.340 -0.001 0.000 0.265 474 L C -0.258 176.570 176.870 -0.070 0.000 1.398 474 L CA -0.598 54.201 54.840 -0.068 0.000 0.802 474 L CB -1.014 41.011 42.059 -0.057 0.000 1.126 474 L HN 0.882 nan 8.230 nan 0.000 0.529 475 F N -1.230 118.672 119.950 -0.079 0.000 2.650 475 F HA 0.850 5.377 4.527 -0.001 0.000 0.310 475 F C 0.149 175.905 175.800 -0.073 0.000 1.112 475 F CA -0.393 57.562 58.000 -0.076 0.000 0.986 475 F CB 1.159 40.104 39.000 -0.092 0.000 1.285 475 F HN 0.909 nan 8.300 nan 0.000 0.440 476 R N 0.276 120.741 120.500 -0.058 0.000 2.795 476 R HA 0.626 4.965 4.340 -0.001 0.000 0.320 476 R C -0.807 175.467 176.300 -0.044 0.000 1.223 476 R CA 0.619 56.689 56.100 -0.050 0.000 1.305 476 R CB 0.001 30.277 30.300 -0.039 0.000 1.318 476 R HN 2.446 nan 8.270 nan 0.000 0.636 477 D N -0.561 119.809 120.400 -0.050 0.000 2.964 477 D HA 0.836 5.475 4.640 -0.001 0.000 0.234 477 D C -0.282 175.991 176.300 -0.045 0.000 1.223 477 D CA 0.259 54.234 54.000 -0.041 0.000 0.889 477 D CB 1.358 42.135 40.800 -0.037 0.000 1.609 477 D HN 1.175 nan 8.370 nan 0.000 0.523 1106 ? N 0.000 9999.080 9999.000 0.138 0.000 0.000 1106 ? HA 0.000 9999.000 9999.000 -0.001 0.000 0.000 1106 ? CA 0.000 9999.020 9999.000 0.034 0.000 0.000 1106 ? CB 0.000 9999.000 9999.000 0.003 0.000 0.000 1106 ? HN 0.000 nan 9999.000 nan 0.000 0.000