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 1g8y_1_G DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.434 177.584 -0.250 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 3 T N -0.804 113.512 114.554 -0.396 0.000 2.907 3 T HA 0.946 5.296 4.350 0.000 0.000 0.290 3 T C -0.741 173.530 174.700 -0.715 0.000 1.066 3 T CA -0.687 61.170 62.100 -0.405 0.000 1.012 3 T CB 1.669 70.437 68.868 -0.167 0.000 1.184 3 T HN 0.855 nan 8.240 nan 0.000 0.522 4 H N -0.229 118.838 119.070 -0.006 0.000 2.996 4 H HA 0.415 4.971 4.556 0.000 0.000 0.368 4 H C -0.741 174.578 175.328 -0.015 0.000 1.185 4 H CA -0.862 55.179 56.048 -0.012 0.000 1.160 4 H CB 1.956 31.710 29.762 -0.014 0.000 1.820 4 H HN 0.605 nan 8.280 nan 0.000 0.547 5 K N 1.811 122.268 120.400 0.096 0.000 2.168 5 K HA 0.312 4.632 4.320 0.000 0.000 0.258 5 K C -2.185 174.440 176.600 0.041 0.000 1.010 5 K CA -1.484 54.830 56.287 0.044 0.000 0.929 5 K CB 0.089 32.602 32.500 0.020 0.000 0.998 5 K HN 0.251 nan 8.250 nan 0.000 0.479 6 P HA 0.017 nan 4.420 nan 0.000 0.269 6 P C -0.428 176.859 177.300 -0.021 0.000 1.209 6 P CA -0.186 62.913 63.100 -0.002 0.000 0.776 6 P CB 0.357 32.052 31.700 -0.008 0.000 0.876 7 I N 2.725 123.270 120.570 -0.041 0.000 2.618 7 I HA -0.023 4.147 4.170 0.000 0.000 0.284 7 I C 0.979 177.048 176.117 -0.081 0.000 1.146 7 I CA 0.116 61.376 61.300 -0.067 0.000 1.425 7 I CB -0.402 37.544 38.000 -0.091 0.000 1.383 7 I HN 0.398 nan 8.210 nan 0.000 0.562 8 N N 7.460 126.110 118.700 -0.083 0.000 2.448 8 N HA 0.067 4.807 4.740 0.000 0.000 0.250 8 N C 0.956 176.374 175.510 -0.153 0.000 1.136 8 N CA -0.317 52.680 53.050 -0.090 0.000 0.953 8 N CB 0.620 39.069 38.487 -0.064 0.000 1.251 8 N HN 0.347 nan 8.380 nan 0.000 0.502 9 I N 2.766 123.212 120.570 -0.206 0.000 2.142 9 I HA -0.265 3.905 4.170 0.000 0.000 0.240 9 I C 2.081 177.902 176.117 -0.494 0.000 1.078 9 I CA 0.637 61.690 61.300 -0.411 0.000 1.343 9 I CB -0.824 36.929 38.000 -0.411 0.000 1.046 9 I HN 0.427 nan 8.210 nan 0.000 0.405 10 L N 1.073 122.167 121.223 -0.215 0.000 2.013 10 L HA -0.249 4.091 4.340 0.000 0.000 0.212 10 L C 2.694 179.569 176.870 0.007 0.000 1.073 10 L CA 2.073 56.896 54.840 -0.027 0.000 0.753 10 L CB -0.829 41.244 42.059 0.023 0.000 0.890 10 L HN 0.357 nan 8.230 nan 0.000 0.432 11 E N -1.008 119.169 120.200 -0.038 0.000 2.077 11 E HA -0.231 4.119 4.350 0.000 0.000 0.193 11 E C 2.061 178.653 176.600 -0.013 0.000 0.989 11 E CA 1.106 57.499 56.400 -0.012 0.000 0.800 11 E CB -0.139 29.545 29.700 -0.027 0.000 0.746 11 E HN 0.526 nan 8.360 nan 0.000 0.452 12 A N 0.539 123.308 122.820 -0.086 0.000 1.933 12 A HA -0.128 4.192 4.320 0.000 0.000 0.218 12 A C 1.994 179.621 177.584 0.072 0.000 1.175 12 A CA 1.138 53.136 52.037 -0.065 0.000 0.628 12 A CB -0.889 18.012 19.000 -0.165 0.000 0.814 12 A HN 0.430 nan 8.150 nan 0.000 0.444 13 F N -0.224 119.725 119.950 -0.002 0.000 2.084 13 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 13 F C 2.953 178.753 175.800 0.001 0.000 1.111 13 F CA 0.539 58.540 58.000 0.001 0.000 1.224 13 F CB -0.214 38.787 39.000 0.002 0.000 0.991 13 F HN 0.314 nan 8.300 nan 0.000 0.471 14 A N 0.073 123.026 122.820 0.222 0.000 1.902 14 A HA 0.155 4.475 4.320 0.000 0.000 0.217 14 A C 1.169 178.798 177.584 0.075 0.000 1.181 14 A CA 1.326 53.433 52.037 0.116 0.000 0.623 14 A CB -0.874 18.178 19.000 0.087 0.000 0.818 14 A HN 0.232 nan 8.150 nan 0.000 0.443 15 A N -1.178 121.681 122.820 0.065 0.000 2.340 15 A HA 0.701 5.021 4.320 0.000 0.000 0.331 15 A C 0.187 177.795 177.584 0.041 0.000 1.140 15 A CA -0.047 52.014 52.037 0.041 0.000 0.801 15 A CB 0.743 19.758 19.000 0.025 0.000 1.234 15 A HN 1.267 nan 8.150 nan 0.000 0.469 16 A N 2.829 125.668 122.820 0.031 0.000 2.454 16 A HA 0.586 4.906 4.320 0.000 0.000 0.260 16 A C -2.179 175.413 177.584 0.014 0.000 1.106 16 A CA -0.936 51.117 52.037 0.028 0.000 0.780 16 A CB -0.813 18.202 19.000 0.025 0.000 1.044 16 A HN 0.609 nan 8.150 nan 0.000 0.498 17 P HA 0.372 nan 4.420 nan 0.000 0.272 17 P C -2.359 174.932 177.300 -0.014 0.000 1.223 17 P CA -0.828 62.266 63.100 -0.011 0.000 0.784 17 P CB -0.253 31.433 31.700 -0.024 0.000 0.923 18 P HA 0.149 nan 4.420 nan 0.000 0.269 18 P C -2.267 175.014 177.300 -0.032 0.000 1.217 18 P CA -0.648 62.438 63.100 -0.024 0.000 0.783 18 P CB -1.077 30.603 31.700 -0.034 0.000 0.898 19 P HA 0.038 nan 4.420 nan 0.000 0.267 19 P C -0.492 176.765 177.300 -0.072 0.000 1.200 19 P CA -0.185 62.907 63.100 -0.013 0.000 0.772 19 P CB 0.221 31.932 31.700 0.018 0.000 0.855 20 L N 2.744 123.900 121.223 -0.111 0.000 2.453 20 L HA 0.061 4.401 4.340 0.000 0.000 0.272 20 L C 0.583 177.227 176.870 -0.376 0.000 1.182 20 L CA 0.466 55.113 54.840 -0.321 0.000 0.858 20 L CB -0.569 41.184 42.059 -0.510 0.000 1.120 20 L HN 0.368 nan 8.230 nan 0.000 0.474 21 D N 3.054 123.219 120.400 -0.391 0.000 2.396 21 D HA 0.147 4.787 4.640 0.000 0.000 0.225 21 D C -1.121 174.966 176.300 -0.354 0.000 1.121 21 D CA -0.121 53.721 54.000 -0.264 0.000 0.853 21 D CB -0.036 40.663 40.800 -0.167 0.000 1.043 21 D HN 0.223 nan 8.370 nan 0.000 0.500 22 Y N 2.834 123.100 120.300 -0.058 0.000 2.341 22 Y HA 0.186 4.736 4.550 0.000 0.000 0.340 22 Y C 1.280 177.118 175.900 -0.104 0.000 0.997 22 Y CA -0.659 57.395 58.100 -0.077 0.000 1.149 22 Y CB 1.895 40.331 38.460 -0.040 0.000 1.171 22 Y HN 0.240 nan 8.280 nan 0.000 0.494 23 V N 5.062 124.959 119.914 -0.028 0.000 2.535 23 V HA 0.083 4.203 4.120 0.000 0.000 0.246 23 V C 0.212 176.236 176.094 -0.116 0.000 1.045 23 V CA 1.368 63.613 62.300 -0.093 0.000 1.058 23 V CB -0.082 31.647 31.823 -0.156 0.000 0.689 23 V HN 0.649 nan 8.190 nan 0.000 0.461 24 L N -0.625 120.495 121.223 -0.172 0.000 2.341 24 L HA 0.506 4.846 4.340 0.000 0.000 0.254 24 L C -2.619 174.183 176.870 -0.114 0.000 1.040 24 L CA -2.192 52.530 54.840 -0.197 0.000 0.837 24 L CB 2.165 43.976 42.059 -0.413 0.000 1.425 24 L HN -0.110 nan 8.230 nan 0.000 0.414 25 P HA 0.074 nan 4.420 nan 0.000 0.258 25 P C -0.478 176.866 177.300 0.073 0.000 1.187 25 P CA 0.713 63.727 63.100 -0.143 0.000 0.767 25 P CB 0.066 31.423 31.700 -0.571 0.000 0.770 26 N N -0.195 118.489 118.700 -0.026 0.000 2.936 26 N HA -0.219 4.521 4.740 0.000 0.000 0.236 26 N C -0.073 175.724 175.510 0.477 0.000 0.930 26 N CA 0.681 53.864 53.050 0.221 0.000 0.966 26 N CB -1.298 37.370 38.487 0.302 0.000 1.090 26 N HN 0.433 nan 8.380 nan 0.000 0.592 27 M N 1.670 121.355 119.600 0.142 0.000 2.101 27 M HA 0.348 4.828 4.480 0.000 0.000 0.340 27 M C -0.650 175.645 176.300 -0.008 0.000 1.057 27 M CA -0.735 54.422 55.300 -0.237 0.000 0.984 27 M CB 0.992 32.855 32.600 -1.228 0.000 1.560 27 M HN -0.143 nan 8.290 nan 0.000 0.435 28 V N 4.821 124.734 119.914 -0.001 0.000 2.555 28 V HA 0.264 4.384 4.120 0.000 0.000 0.286 28 V C 0.710 176.699 176.094 -0.175 0.000 1.044 28 V CA -0.526 61.657 62.300 -0.195 0.000 1.026 28 V CB 0.772 32.439 31.823 -0.260 0.000 0.981 28 V HN 0.961 nan 8.190 nan 0.000 0.480 29 A N 4.099 126.804 122.820 -0.193 0.000 2.540 29 A HA 0.496 4.816 4.320 0.000 0.000 0.239 29 A C 1.445 178.959 177.584 -0.116 0.000 1.061 29 A CA 0.602 52.553 52.037 -0.144 0.000 0.758 29 A CB -0.399 18.524 19.000 -0.128 0.000 0.991 29 A HN 2.212 nan 8.150 nan 0.000 0.502 30 G N 1.197 109.945 108.800 -0.086 0.000 2.144 30 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 30 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 30 G C 0.380 175.261 174.900 -0.031 0.000 0.988 30 G CA 0.956 46.025 45.100 -0.051 0.000 0.659 30 G HN 2.246 nan 8.290 nan 0.000 0.522 31 T N -2.989 111.539 114.554 -0.044 0.000 2.858 31 T HA 0.786 5.136 4.350 0.000 0.000 0.285 31 T C -0.334 174.363 174.700 -0.004 0.000 1.052 31 T CA -0.352 61.745 62.100 -0.006 0.000 1.009 31 T CB 2.718 71.595 68.868 0.014 0.000 1.241 31 T HN 0.857 nan 8.240 nan 0.000 0.542 32 V N 0.570 120.512 119.914 0.047 0.000 2.483 32 V HA 0.801 4.921 4.120 0.000 0.000 0.295 32 V C 0.739 176.884 176.094 0.084 0.000 1.035 32 V CA -0.194 62.152 62.300 0.077 0.000 0.896 32 V CB 1.062 32.975 31.823 0.150 0.000 0.986 32 V HN 1.321 nan 8.190 nan 0.000 0.447 33 G N 2.294 111.108 108.800 0.022 0.000 2.733 33 G HA2 0.869 4.829 3.960 0.000 0.000 0.288 33 G HA3 0.869 4.829 3.960 0.000 0.000 0.288 33 G C -1.291 173.478 174.900 -0.218 0.000 1.373 33 G CA -0.294 44.870 45.100 0.107 0.000 0.895 33 G HN 1.104 nan 8.290 nan 0.000 0.479 34 A N -0.658 122.095 122.820 -0.113 0.000 2.475 34 A HA 0.741 5.061 4.320 0.000 0.000 0.301 34 A C -1.757 175.779 177.584 -0.079 0.000 1.059 34 A CA -0.599 51.115 52.037 -0.539 0.000 0.710 34 A CB 2.064 20.563 19.000 -0.836 0.000 1.288 34 A HN 1.461 nan 8.150 nan 0.000 0.408 35 L N 2.573 123.769 121.223 -0.044 0.000 2.316 35 L HA 0.693 5.033 4.340 0.000 0.000 0.280 35 L C -1.138 175.791 176.870 0.098 0.000 1.006 35 L CA -0.375 54.513 54.840 0.081 0.000 0.836 35 L CB 1.230 43.368 42.059 0.131 0.000 1.221 35 L HN 0.438 nan 8.230 nan 0.000 0.418 36 V N 3.618 123.604 119.914 0.119 0.000 2.547 36 V HA 0.858 4.978 4.120 0.000 0.000 0.299 36 V C -0.053 176.141 176.094 0.167 0.000 1.040 36 V CA -0.452 61.948 62.300 0.167 0.000 0.913 36 V CB 1.669 33.605 31.823 0.187 0.000 0.992 36 V HN 0.855 nan 8.190 nan 0.000 0.449 37 S N 4.191 119.975 115.700 0.140 0.000 2.543 37 S HA 0.562 5.032 4.470 0.000 0.000 0.273 37 S C -3.142 171.527 174.600 0.115 0.000 1.152 37 S CA -1.045 57.242 58.200 0.144 0.000 0.910 37 S CB 2.474 65.767 63.200 0.155 0.000 1.105 37 S HN 0.483 nan 8.310 nan 0.000 0.465 38 P HA 0.273 nan 4.420 nan 0.000 0.266 38 P C 1.054 178.388 177.300 0.057 0.000 1.215 38 P CA 1.105 64.240 63.100 0.059 0.000 0.763 38 P CB 0.247 31.977 31.700 0.051 0.000 0.806 39 G N 3.829 112.642 108.800 0.022 0.000 2.561 39 G HA2 -0.226 3.734 3.960 0.000 0.000 0.451 39 G HA3 -0.226 3.734 3.960 0.000 0.000 0.451 39 G C 0.469 175.376 174.900 0.012 0.000 1.381 39 G CA -0.012 45.062 45.100 -0.044 0.000 0.942 39 G HN 0.760 nan 8.290 nan 0.000 0.518 40 G N -1.242 107.549 108.800 -0.015 0.000 2.380 40 G HA2 0.658 4.618 3.960 0.000 0.000 0.262 40 G HA3 0.658 4.618 3.960 0.000 0.000 0.262 40 G C 0.428 175.363 174.900 0.058 0.000 1.243 40 G CA 0.913 46.033 45.100 0.034 0.000 0.865 40 G HN 1.946 nan 8.290 nan 0.000 0.513 41 A N 1.134 124.005 122.820 0.084 0.000 2.653 41 A HA 0.563 4.883 4.320 0.000 0.000 0.231 41 A C 1.183 178.822 177.584 0.091 0.000 1.146 41 A CA 0.769 52.859 52.037 0.089 0.000 1.024 41 A CB -0.212 18.851 19.000 0.105 0.000 1.202 41 A HN 2.354 nan 8.150 nan 0.000 0.543 42 G N 0.292 109.141 108.800 0.082 0.000 2.138 42 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 42 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 42 G C 0.812 175.741 174.900 0.048 0.000 0.998 42 G CA 0.538 45.674 45.100 0.060 0.000 0.668 42 G HN 0.365 nan 8.290 nan 0.000 0.516 43 K N 0.510 120.958 120.400 0.080 0.000 2.009 43 K HA -0.096 4.224 4.320 0.000 0.000 0.210 43 K C 2.655 179.282 176.600 0.045 0.000 1.049 43 K CA 1.832 58.163 56.287 0.074 0.000 0.929 43 K CB -0.300 32.268 32.500 0.113 0.000 0.714 43 K HN 0.353 nan 8.250 nan 0.000 0.440 44 S N 1.148 116.897 115.700 0.081 0.000 2.370 44 S HA -0.207 4.263 4.470 0.000 0.000 0.226 44 S C 1.856 176.453 174.600 -0.004 0.000 1.033 44 S CA 1.675 59.931 58.200 0.095 0.000 1.011 44 S CB -0.205 63.087 63.200 0.153 0.000 0.852 44 S HN 0.259 nan 8.310 nan 0.000 0.457 45 M N 1.443 121.029 119.600 -0.023 0.000 2.156 45 M HA 0.080 4.560 4.480 0.000 0.000 0.264 45 M C 1.831 178.032 176.300 -0.166 0.000 1.067 45 M CA 1.163 56.412 55.300 -0.084 0.000 1.131 45 M CB -0.680 31.880 32.600 -0.066 0.000 1.368 45 M HN 0.279 nan 8.290 nan 0.000 0.416 46 L N 0.619 121.744 121.223 -0.163 0.000 2.012 46 L HA -0.046 4.294 4.340 0.000 0.000 0.210 46 L C 2.333 179.051 176.870 -0.253 0.000 1.073 46 L CA 2.415 57.105 54.840 -0.250 0.000 0.748 46 L CB -1.369 40.557 42.059 -0.222 0.000 0.891 46 L HN 0.351 nan 8.230 nan 0.000 0.431 47 A N -0.687 122.018 122.820 -0.191 0.000 1.902 47 A HA -0.207 4.114 4.320 0.000 0.000 0.217 47 A C 2.245 179.609 177.584 -0.367 0.000 1.181 47 A CA 1.903 53.808 52.037 -0.219 0.000 0.623 47 A CB -1.091 17.833 19.000 -0.127 0.000 0.818 47 A HN 0.506 nan 8.150 nan 0.000 0.443 48 L N 0.028 120.998 121.223 -0.422 0.000 2.042 48 L HA -0.224 4.116 4.340 0.000 0.000 0.210 48 L C 2.430 179.120 176.870 -0.300 0.000 1.076 48 L CA 2.391 56.955 54.840 -0.460 0.000 0.749 48 L CB -0.816 41.060 42.059 -0.304 0.000 0.893 48 L HN 0.530 nan 8.230 nan 0.000 0.432 49 Q N -1.397 118.243 119.800 -0.266 0.000 2.119 49 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 49 Q C 2.093 177.958 176.000 -0.225 0.000 0.972 49 Q CA 1.008 56.664 55.803 -0.245 0.000 0.847 49 Q CB -0.155 28.406 28.738 -0.296 0.000 0.903 49 Q HN 0.360 nan 8.270 nan 0.000 0.433 50 L N 0.455 121.535 121.223 -0.239 0.000 2.056 50 L HA -0.091 4.249 4.340 0.000 0.000 0.207 50 L C 2.310 179.082 176.870 -0.164 0.000 1.078 50 L CA 1.785 56.509 54.840 -0.194 0.000 0.749 50 L CB -1.449 40.496 42.059 -0.190 0.000 0.901 50 L HN 0.140 nan 8.230 nan 0.000 0.433 51 A N -0.566 122.137 122.820 -0.194 0.000 1.883 51 A HA -0.184 4.136 4.320 0.000 0.000 0.217 51 A C 2.480 179.991 177.584 -0.121 0.000 1.186 51 A CA 1.997 53.937 52.037 -0.162 0.000 0.624 51 A CB -0.848 18.009 19.000 -0.238 0.000 0.822 51 A HN 0.403 nan 8.150 nan 0.000 0.444 52 A N -0.965 121.775 122.820 -0.133 0.000 1.933 52 A HA -0.206 4.114 4.320 0.000 0.000 0.218 52 A C 2.216 179.753 177.584 -0.078 0.000 1.175 52 A CA 1.787 53.769 52.037 -0.093 0.000 0.628 52 A CB -0.567 18.375 19.000 -0.096 0.000 0.814 52 A HN 0.688 nan 8.150 nan 0.000 0.444 53 Q N -0.302 119.441 119.800 -0.094 0.000 2.050 53 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 53 Q C 1.930 177.896 176.000 -0.058 0.000 0.980 53 Q CA 1.786 57.544 55.803 -0.074 0.000 0.840 53 Q CB -0.227 28.460 28.738 -0.084 0.000 0.898 53 Q HN 0.700 nan 8.270 nan 0.000 0.424 54 I N 0.745 121.276 120.570 -0.066 0.000 2.493 54 I HA -0.193 3.977 4.170 0.000 0.000 0.254 54 I C 2.347 178.439 176.117 -0.042 0.000 1.160 54 I CA 0.709 61.977 61.300 -0.054 0.000 1.445 54 I CB -0.326 37.635 38.000 -0.065 0.000 1.086 54 I HN 0.243 nan 8.210 nan 0.000 0.433 55 A N 0.307 123.102 122.820 -0.042 0.000 2.019 55 A HA 0.036 4.356 4.320 0.000 0.000 0.219 55 A C 1.991 179.561 177.584 -0.023 0.000 1.164 55 A CA 1.748 53.768 52.037 -0.028 0.000 0.644 55 A CB -0.497 18.488 19.000 -0.026 0.000 0.805 55 A HN 0.541 nan 8.150 nan 0.000 0.449 56 G N -3.272 105.512 108.800 -0.026 0.000 2.870 56 G HA2 0.207 4.167 3.960 0.000 0.000 0.216 56 G HA3 0.207 4.167 3.960 0.000 0.000 0.216 56 G C 0.654 175.542 174.900 -0.021 0.000 0.973 56 G CA 0.176 45.264 45.100 -0.020 0.000 0.807 56 G HN 1.090 nan 8.290 nan 0.000 0.573 57 G N 0.329 109.111 108.800 -0.030 0.000 2.611 57 G HA2 0.561 4.521 3.960 0.000 0.000 0.273 57 G HA3 0.561 4.521 3.960 0.000 0.000 0.273 57 G C -2.254 172.626 174.900 -0.033 0.000 1.305 57 G CA -0.679 44.401 45.100 -0.032 0.000 1.010 57 G HN 0.191 nan 8.290 nan 0.000 0.509 58 P HA 0.187 nan 4.420 nan 0.000 0.278 58 P C -0.677 176.597 177.300 -0.043 0.000 1.238 58 P CA -0.455 62.627 63.100 -0.030 0.000 0.794 58 P CB 1.075 32.761 31.700 -0.023 0.000 0.955 59 D N 2.302 122.686 120.400 -0.027 0.000 2.671 59 D HA 0.028 4.668 4.640 0.000 0.000 0.228 59 D C 0.989 177.268 176.300 -0.035 0.000 1.102 59 D CA 0.200 54.185 54.000 -0.026 0.000 1.044 59 D CB -0.811 39.993 40.800 0.007 0.000 1.113 59 D HN 0.226 nan 8.370 nan 0.000 0.480 60 L N 0.857 122.031 121.223 -0.082 0.000 2.131 60 L HA -0.149 4.191 4.340 0.000 0.000 0.210 60 L C 2.042 178.834 176.870 -0.129 0.000 1.092 60 L CA 0.751 55.523 54.840 -0.113 0.000 0.759 60 L CB -0.161 41.787 42.059 -0.186 0.000 0.903 60 L HN 0.411 nan 8.230 nan 0.000 0.435 61 L N -0.864 120.268 121.223 -0.152 0.000 2.492 61 L HA -0.035 4.305 4.340 0.000 0.000 0.223 61 L C 0.686 177.647 176.870 0.151 0.000 1.132 61 L CA 0.223 54.973 54.840 -0.150 0.000 0.850 61 L CB -0.295 41.587 42.059 -0.294 0.000 0.966 61 L HN 0.246 nan 8.230 nan 0.000 0.454 62 E N -0.083 120.174 120.200 0.096 0.000 2.476 62 E HA -0.199 4.151 4.350 0.000 0.000 0.251 62 E C 0.185 176.912 176.600 0.210 0.000 1.130 62 E CA 0.377 56.858 56.400 0.135 0.000 0.736 62 E CB -1.544 28.234 29.700 0.131 0.000 1.298 62 E HN 0.467 nan 8.360 nan 0.000 0.400 63 V N -2.907 117.156 119.914 0.249 0.000 3.596 63 V HA 0.652 4.772 4.120 0.000 0.000 0.288 63 V C 1.428 177.678 176.094 0.260 0.000 1.021 63 V CA -0.067 62.471 62.300 0.398 0.000 1.020 63 V CB 0.824 32.860 31.823 0.355 0.000 1.243 63 V HN 0.143 nan 8.190 nan 0.000 0.433 64 G N -0.470 108.501 108.800 0.285 0.000 2.647 64 G HA2 0.324 4.284 3.960 0.000 0.000 0.271 64 G HA3 0.324 4.284 3.960 0.000 0.000 0.271 64 G C -0.344 174.612 174.900 0.094 0.000 1.300 64 G CA -0.170 45.027 45.100 0.160 0.000 0.997 64 G HN 0.953 nan 8.290 nan 0.000 0.533 65 E N -1.377 118.862 120.200 0.066 0.000 2.331 65 E HA 0.511 4.861 4.350 0.000 0.000 0.272 65 E C -0.276 176.344 176.600 0.035 0.000 1.036 65 E CA -0.135 56.290 56.400 0.041 0.000 0.864 65 E CB 0.881 30.602 29.700 0.035 0.000 1.035 65 E HN 0.292 nan 8.360 nan 0.000 0.408 66 L N 4.688 125.922 121.223 0.018 0.000 2.370 66 L HA 0.541 4.881 4.340 0.000 0.000 0.266 66 L C -2.101 174.772 176.870 0.005 0.000 1.002 66 L CA -2.352 52.495 54.840 0.012 0.000 0.818 66 L CB 1.901 43.956 42.059 -0.006 0.000 1.325 66 L HN 0.500 nan 8.230 nan 0.000 0.418 67 P HA 0.117 nan 4.420 nan 0.000 0.268 67 P C -0.554 176.737 177.300 -0.014 0.000 1.205 67 P CA -0.245 62.855 63.100 -0.001 0.000 0.771 67 P CB 0.569 32.269 31.700 -0.000 0.000 0.858 68 T N -0.640 113.906 114.554 -0.014 0.000 2.944 68 T HA 0.811 5.161 4.350 0.000 0.000 0.284 68 T C 0.116 174.804 174.700 -0.021 0.000 1.010 68 T CA -0.520 61.568 62.100 -0.020 0.000 1.025 68 T CB 1.580 70.438 68.868 -0.016 0.000 1.079 68 T HN 0.608 nan 8.240 nan 0.000 0.516 69 G N 0.522 109.308 108.800 -0.023 0.000 2.368 69 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 69 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 69 G C -3.513 171.375 174.900 -0.020 0.000 1.467 69 G CA -1.153 43.934 45.100 -0.022 0.000 0.804 69 G HN 0.662 nan 8.290 nan 0.000 0.535 70 P HA 0.368 nan 4.420 nan 0.000 0.265 70 P C -0.375 176.920 177.300 -0.009 0.000 1.193 70 P CA -0.111 62.984 63.100 -0.008 0.000 0.765 70 P CB 1.186 32.883 31.700 -0.006 0.000 0.823 71 V N 5.046 124.960 119.914 -0.000 0.000 2.735 71 V HA 0.488 4.608 4.120 0.000 0.000 0.310 71 V C -0.049 176.066 176.094 0.036 0.000 1.061 71 V CA -0.705 61.598 62.300 0.006 0.000 0.913 71 V CB 2.280 34.097 31.823 -0.010 0.000 1.005 71 V HN 0.461 nan 8.190 nan 0.000 0.428 72 I N 3.915 124.517 120.570 0.054 0.000 2.418 72 I HA 0.530 4.700 4.170 0.000 0.000 0.287 72 I C -1.824 174.386 176.117 0.156 0.000 1.008 72 I CA -0.714 60.639 61.300 0.088 0.000 1.104 72 I CB 1.444 39.481 38.000 0.060 0.000 1.264 72 I HN 0.754 nan 8.210 nan 0.000 0.438 73 Y N 8.018 128.332 120.300 0.022 0.000 2.331 73 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 73 Y C -1.359 174.579 175.900 0.065 0.000 0.992 73 Y CA -1.270 56.848 58.100 0.030 0.000 1.121 73 Y CB 1.318 39.791 38.460 0.023 0.000 1.184 73 Y HN 0.447 nan 8.280 nan 0.000 0.469 74 L N 9.728 130.832 121.223 -0.198 0.000 2.435 74 L HA 0.373 4.713 4.340 0.000 0.000 0.253 74 L C -2.498 174.204 176.870 -0.280 0.000 1.087 74 L CA -1.845 52.899 54.840 -0.159 0.000 0.950 74 L CB 0.982 43.126 42.059 0.141 0.000 1.304 74 L HN 0.496 nan 8.230 nan 0.000 0.453 75 P HA 0.143 nan 4.420 nan 0.000 0.281 75 P C 0.181 177.386 177.300 -0.158 0.000 1.286 75 P CA -0.173 62.685 63.100 -0.403 0.000 0.772 75 P CB 2.001 33.410 31.700 -0.485 0.000 0.862 76 A N 3.394 126.165 122.820 -0.082 0.000 2.390 76 A HA 0.142 4.462 4.320 0.000 0.000 0.232 76 A C 1.256 178.775 177.584 -0.108 0.000 1.233 76 A CA 0.232 52.173 52.037 -0.160 0.000 0.907 76 A CB -0.102 18.675 19.000 -0.371 0.000 0.967 76 A HN 0.505 nan 8.150 nan 0.000 0.512 77 E N 0.069 120.245 120.200 -0.040 0.000 2.601 77 E HA 0.092 4.442 4.350 0.000 0.000 0.219 77 E C -1.003 175.598 176.600 0.002 0.000 0.964 77 E CA -0.194 56.202 56.400 -0.006 0.000 1.050 77 E CB 0.654 30.389 29.700 0.058 0.000 1.068 77 E HN 0.374 nan 8.360 nan 0.000 0.496 78 D N 1.549 121.942 120.400 -0.011 0.000 2.350 78 D HA 0.271 4.911 4.640 0.000 0.000 0.245 78 D C -2.553 173.726 176.300 -0.034 0.000 1.036 78 D CA -1.910 52.086 54.000 -0.006 0.000 0.848 78 D CB 1.853 42.664 40.800 0.019 0.000 1.307 78 D HN -0.182 nan 8.370 nan 0.000 0.469 79 P HA 0.155 nan 4.420 nan 0.000 0.271 79 P C -1.933 175.311 177.300 -0.093 0.000 1.216 79 P CA -1.050 62.020 63.100 -0.050 0.000 0.776 79 P CB 0.362 32.040 31.700 -0.037 0.000 0.881 80 P HA -0.224 nan 4.420 nan 0.000 0.217 80 P C 1.415 178.390 177.300 -0.541 0.000 1.151 80 P CA 2.038 64.983 63.100 -0.258 0.000 0.849 80 P CB -0.502 31.105 31.700 -0.155 0.000 0.787 81 T N -3.312 111.070 114.554 -0.286 0.000 2.881 81 T HA -0.052 4.298 4.350 0.000 0.000 0.270 81 T C 1.833 176.541 174.700 0.012 0.000 1.068 81 T CA 1.146 63.172 62.100 -0.122 0.000 1.131 81 T CB -1.000 67.918 68.868 0.084 0.000 0.871 81 T HN 0.023 nan 8.240 nan 0.000 0.479 82 A N 1.379 124.180 122.820 -0.032 0.000 2.016 82 A HA 0.237 4.557 4.320 0.000 0.000 0.217 82 A C 2.321 179.945 177.584 0.066 0.000 1.162 82 A CA 0.563 52.621 52.037 0.035 0.000 0.662 82 A CB -0.475 18.528 19.000 0.005 0.000 0.812 82 A HN 0.498 nan 8.150 nan 0.000 0.450 83 I N -0.296 120.255 120.570 -0.033 0.000 2.233 83 I HA -0.207 3.963 4.170 0.000 0.000 0.243 83 I C 2.200 178.378 176.117 0.103 0.000 1.093 83 I CA 1.601 62.913 61.300 0.020 0.000 1.380 83 I CB -1.825 36.151 38.000 -0.041 0.000 1.067 83 I HN 0.495 nan 8.210 nan 0.000 0.413 84 H N -0.317 118.819 119.070 0.110 0.000 2.319 84 H HA -0.188 4.368 4.556 0.000 0.000 0.297 84 H C 2.375 177.734 175.328 0.053 0.000 1.097 84 H CA 1.598 57.682 56.048 0.061 0.000 1.285 84 H CB -0.109 29.666 29.762 0.023 0.000 1.368 84 H HN 0.397 nan 8.280 nan 0.000 0.495 85 H N 0.220 119.400 119.070 0.184 0.000 2.357 85 H HA -0.076 4.480 4.556 0.000 0.000 0.301 85 H C 2.550 177.966 175.328 0.147 0.000 1.082 85 H CA 1.293 57.434 56.048 0.155 0.000 1.342 85 H CB 0.049 29.875 29.762 0.106 0.000 1.389 85 H HN 0.213 nan 8.280 nan 0.000 0.511 86 R N 0.891 121.524 120.500 0.221 0.000 2.105 86 R HA -0.098 4.242 4.340 0.000 0.000 0.239 86 R C 2.470 178.838 176.300 0.113 0.000 1.135 86 R CA 0.863 57.048 56.100 0.141 0.000 0.967 86 R CB -0.280 30.087 30.300 0.111 0.000 0.861 86 R HN 0.213 nan 8.270 nan 0.000 0.442 87 L N -1.120 120.182 121.223 0.131 0.000 2.056 87 L HA -0.155 4.185 4.340 0.000 0.000 0.207 87 L C 2.398 179.337 176.870 0.115 0.000 1.078 87 L CA 1.479 56.384 54.840 0.108 0.000 0.749 87 L CB -0.521 41.614 42.059 0.127 0.000 0.901 87 L HN 0.342 nan 8.230 nan 0.000 0.433 88 H N 0.079 119.166 119.070 0.029 0.000 2.353 88 H HA -0.113 4.443 4.556 0.000 0.000 0.300 88 H C 2.101 177.448 175.328 0.031 0.000 1.090 88 H CA 1.440 57.488 56.048 0.000 0.000 1.327 88 H CB 0.105 29.829 29.762 -0.063 0.000 1.383 88 H HN 0.282 nan 8.280 nan 0.000 0.508 89 A N 0.135 122.989 122.820 0.056 0.000 1.930 89 A HA -0.069 4.251 4.320 0.000 0.000 0.217 89 A C 2.345 179.971 177.584 0.070 0.000 1.175 89 A CA 1.392 53.452 52.037 0.039 0.000 0.627 89 A CB -0.755 18.306 19.000 0.101 0.000 0.815 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 L N 0.152 121.403 121.223 0.048 0.000 2.093 90 L HA 0.054 4.394 4.340 0.000 0.000 0.208 90 L C 2.313 179.221 176.870 0.063 0.000 1.085 90 L CA 2.189 57.049 54.840 0.033 0.000 0.755 90 L CB -1.055 40.991 42.059 -0.022 0.000 0.904 90 L HN 0.274 nan 8.230 nan 0.000 0.435 91 G N -0.963 107.839 108.800 0.004 0.000 2.479 91 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 91 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 91 G C 1.562 176.419 174.900 -0.071 0.000 1.115 91 G CA 0.677 45.759 45.100 -0.030 0.000 0.757 91 G HN 0.631 nan 8.290 nan 0.000 0.560 92 A N 0.184 122.936 122.820 -0.113 0.000 2.070 92 A HA -0.001 4.319 4.320 0.000 0.000 0.220 92 A C 1.832 179.264 177.584 -0.252 0.000 1.159 92 A CA 1.503 53.412 52.037 -0.212 0.000 0.656 92 A CB -0.405 18.428 19.000 -0.277 0.000 0.800 92 A HN 0.488 nan 8.150 nan 0.000 0.453 93 H N -2.206 116.817 119.070 -0.078 0.000 2.549 93 H HA 0.448 5.004 4.556 0.000 0.000 0.279 93 H C -0.806 174.488 175.328 -0.057 0.000 1.018 93 H CA -0.283 55.728 56.048 -0.063 0.000 1.175 93 H CB 0.220 29.936 29.762 -0.077 0.000 1.485 93 H HN 0.258 nan 8.280 nan 0.000 0.543 94 L N 0.910 122.153 121.223 0.034 0.000 2.334 94 L HA 0.350 4.690 4.340 0.000 0.000 0.276 94 L C 0.460 177.325 176.870 -0.009 0.000 1.014 94 L CA -0.805 54.042 54.840 0.010 0.000 0.815 94 L CB 1.745 43.805 42.059 0.003 0.000 1.268 94 L HN 0.147 nan 8.230 nan 0.000 0.428 95 S N 1.205 116.901 115.700 -0.006 0.000 2.645 95 S HA 0.514 4.984 4.470 0.000 0.000 0.266 95 S C 1.276 175.871 174.600 -0.008 0.000 1.258 95 S CA -0.018 58.177 58.200 -0.010 0.000 0.990 95 S CB 0.948 64.144 63.200 -0.006 0.000 0.967 95 S HN 0.734 nan 8.310 nan 0.000 0.556 96 A N 0.752 123.567 122.820 -0.008 0.000 1.908 96 A HA -0.089 4.231 4.320 0.000 0.000 0.218 96 A C 2.000 179.582 177.584 -0.003 0.000 1.181 96 A CA 1.905 53.939 52.037 -0.005 0.000 0.627 96 A CB -1.241 17.756 19.000 -0.004 0.000 0.818 96 A HN 0.892 nan 8.150 nan 0.000 0.445 97 E N 0.254 120.452 120.200 -0.004 0.000 2.047 97 E HA -0.149 4.201 4.350 0.000 0.000 0.191 97 E C 1.946 178.544 176.600 -0.004 0.000 0.987 97 E CA 1.575 57.973 56.400 -0.003 0.000 0.799 97 E CB -0.291 29.407 29.700 -0.003 0.000 0.752 97 E HN 0.781 nan 8.360 nan 0.000 0.449 98 E N 0.432 120.629 120.200 -0.005 0.000 2.106 98 E HA -0.134 4.216 4.350 0.000 0.000 0.192 98 E C 2.147 178.743 176.600 -0.006 0.000 0.984 98 E CA 0.753 57.149 56.400 -0.007 0.000 0.806 98 E CB -0.123 29.572 29.700 -0.007 0.000 0.750 98 E HN 0.160 nan 8.360 nan 0.000 0.458 99 R N 0.688 121.186 120.500 -0.004 0.000 2.073 99 R HA -0.181 4.159 4.340 0.000 0.000 0.234 99 R C 2.449 178.750 176.300 0.002 0.000 1.134 99 R CA 1.504 57.603 56.100 -0.000 0.000 0.952 99 R CB -0.251 30.050 30.300 0.003 0.000 0.850 99 R HN 0.052 nan 8.270 nan 0.000 0.433 100 Q N 0.802 120.602 119.800 0.001 0.000 2.124 100 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 100 Q C 1.914 177.914 176.000 -0.000 0.000 0.977 100 Q CA 1.965 57.768 55.803 0.001 0.000 0.850 100 Q CB -0.197 28.541 28.738 0.000 0.000 0.901 100 Q HN 0.355 nan 8.270 nan 0.000 0.429 101 A N -0.727 122.091 122.820 -0.003 0.000 1.930 101 A HA -0.101 4.219 4.320 0.000 0.000 0.217 101 A C 2.247 179.827 177.584 -0.006 0.000 1.175 101 A CA 1.541 53.575 52.037 -0.005 0.000 0.627 101 A CB -0.716 18.280 19.000 -0.007 0.000 0.815 101 A HN 0.271 nan 8.150 nan 0.000 0.443 102 V N -0.188 119.722 119.914 -0.007 0.000 2.358 102 V HA -0.210 3.910 4.120 0.000 0.000 0.246 102 V C 3.030 179.125 176.094 0.002 0.000 1.047 102 V CA 1.799 64.095 62.300 -0.008 0.000 1.035 102 V CB -1.131 30.685 31.823 -0.012 0.000 0.658 102 V HN 0.600 nan 8.190 nan 0.000 0.452 103 A N -0.109 122.715 122.820 0.007 0.000 1.972 103 A HA -0.233 4.087 4.320 0.000 0.000 0.219 103 A C 1.956 179.546 177.584 0.011 0.000 1.169 103 A CA 1.935 53.980 52.037 0.013 0.000 0.635 103 A CB -0.506 18.502 19.000 0.013 0.000 0.810 103 A HN 0.558 nan 8.150 nan 0.000 0.446 104 D N -0.576 119.827 120.400 0.006 0.000 2.149 104 D HA -0.040 4.600 4.640 0.000 0.000 0.201 104 D C 1.874 178.176 176.300 0.004 0.000 0.972 104 D CA 1.511 55.514 54.000 0.004 0.000 0.835 104 D CB -0.400 40.401 40.800 0.001 0.000 0.966 104 D HN 0.467 nan 8.370 nan 0.000 0.476 105 G N -0.362 108.439 108.800 0.002 0.000 3.020 105 G HA2 0.177 4.137 3.960 0.000 0.000 0.217 105 G HA3 0.177 4.137 3.960 0.000 0.000 0.217 105 G C 0.275 175.178 174.900 0.006 0.000 1.144 105 G CA -0.132 44.968 45.100 0.000 0.000 0.760 105 G HN 0.104 nan 8.290 nan 0.000 0.548 106 L N 1.109 122.340 121.223 0.013 0.000 2.322 106 L HA 0.770 5.110 4.340 0.000 0.000 0.281 106 L C -1.185 175.714 176.870 0.047 0.000 1.014 106 L CA -1.329 53.527 54.840 0.028 0.000 0.815 106 L CB 1.972 44.044 42.059 0.021 0.000 1.247 106 L HN -0.048 nan 8.230 nan 0.000 0.421 107 L N 6.486 127.747 121.223 0.064 0.000 2.333 107 L HA 0.655 4.995 4.340 0.000 0.000 0.280 107 L C -1.335 175.600 176.870 0.109 0.000 1.004 107 L CA -0.126 54.757 54.840 0.071 0.000 0.820 107 L CB 1.378 43.471 42.059 0.056 0.000 1.247 107 L HN 0.552 nan 8.230 nan 0.000 0.416 108 I N 4.722 125.361 120.570 0.114 0.000 2.382 108 I HA 0.361 4.531 4.170 0.000 0.000 0.285 108 I C -0.716 175.443 176.117 0.072 0.000 1.007 108 I CA -0.586 60.795 61.300 0.134 0.000 1.142 108 I CB 1.665 39.780 38.000 0.191 0.000 1.289 108 I HN 0.609 nan 8.210 nan 0.000 0.453 109 Q N 9.356 129.179 119.800 0.039 0.000 2.466 109 Q HA 0.444 4.784 4.340 0.000 0.000 0.242 109 Q C -2.601 173.398 176.000 -0.001 0.000 1.046 109 Q CA -1.994 53.831 55.803 0.037 0.000 0.841 109 Q CB 1.230 30.007 28.738 0.066 0.000 1.193 109 Q HN 0.237 nan 8.270 nan 0.000 0.508 110 P HA 0.031 nan 4.420 nan 0.000 0.268 110 P C -0.510 176.774 177.300 -0.026 0.000 1.205 110 P CA 0.300 63.375 63.100 -0.042 0.000 0.771 110 P CB 0.620 32.302 31.700 -0.030 0.000 0.858 111 L N 2.518 123.699 121.223 -0.069 0.000 3.333 111 L HA 0.336 4.676 4.340 0.000 0.000 0.299 111 L C 0.724 177.513 176.870 -0.135 0.000 1.256 111 L CA -0.385 54.401 54.840 -0.091 0.000 1.037 111 L CB 0.228 42.188 42.059 -0.167 0.000 1.423 111 L HN 0.378 nan 8.230 nan 0.000 0.605 112 I N 1.652 122.162 120.570 -0.100 0.000 2.662 112 I HA 0.086 4.256 4.170 0.000 0.000 0.285 112 I C 1.404 177.473 176.117 -0.080 0.000 1.161 112 I CA 1.311 62.553 61.300 -0.097 0.000 1.415 112 I CB 0.525 38.485 38.000 -0.067 0.000 1.385 112 I HN 0.486 nan 8.210 nan 0.000 0.552 113 G N 4.027 112.768 108.800 -0.098 0.000 2.155 113 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 113 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 113 G C 0.793 175.658 174.900 -0.059 0.000 0.983 113 G CA 0.610 45.666 45.100 -0.073 0.000 0.676 113 G HN 0.652 nan 8.290 nan 0.000 0.528 114 S N -0.089 115.559 115.700 -0.087 0.000 2.501 114 S HA 0.294 4.764 4.470 0.000 0.000 0.220 114 S C 1.263 175.834 174.600 -0.048 0.000 0.997 114 S CA 0.521 58.714 58.200 -0.012 0.000 0.919 114 S CB -0.141 63.076 63.200 0.028 0.000 0.778 114 S HN 1.177 nan 8.310 nan 0.000 0.523 115 L N 1.045 122.136 121.223 -0.219 0.000 3.632 115 L HA -0.096 4.244 4.340 0.000 0.000 0.510 115 L C -2.619 173.926 176.870 -0.542 0.000 1.299 115 L CA -0.601 54.072 54.840 -0.279 0.000 0.829 115 L CB -1.656 40.342 42.059 -0.101 0.000 1.559 115 L HN 0.201 nan 8.230 nan 0.000 0.857 116 P HA 0.112 nan 4.420 nan 0.000 0.275 116 P C -0.663 176.083 177.300 -0.924 0.000 1.227 116 P CA 0.056 62.041 63.100 -1.857 0.000 0.781 116 P CB 1.187 31.812 31.700 -1.792 0.000 0.906 117 N N 2.845 121.125 118.700 -0.700 0.000 2.609 117 N HA 0.175 4.915 4.740 0.000 0.000 0.268 117 N C 0.859 176.444 175.510 0.125 0.000 1.106 117 N CA -0.420 52.558 53.050 -0.121 0.000 0.823 117 N CB 0.778 39.259 38.487 -0.009 0.000 1.263 117 N HN 0.274 nan 8.380 nan 0.000 0.533 118 I N 3.093 123.768 120.570 0.175 0.000 2.530 118 I HA -0.197 3.973 4.170 0.000 0.000 0.257 118 I C 1.293 177.575 176.117 0.274 0.000 1.179 118 I CA 0.989 62.461 61.300 0.287 0.000 1.440 118 I CB 0.208 38.356 38.000 0.247 0.000 1.087 118 I HN 0.714 nan 8.210 nan 0.000 0.440 119 M N 0.476 120.180 119.600 0.172 0.000 2.492 119 M HA 0.124 4.604 4.480 0.000 0.000 0.262 119 M C 1.038 177.406 176.300 0.113 0.000 1.090 119 M CA 0.332 55.693 55.300 0.102 0.000 1.110 119 M CB -1.145 31.494 32.600 0.066 0.000 1.407 119 M HN 0.204 nan 8.290 nan 0.000 0.470 120 A N 0.872 123.804 122.820 0.187 0.000 2.327 120 A HA 0.440 4.760 4.320 0.000 0.000 0.283 120 A C -1.606 176.122 177.584 0.240 0.000 1.127 120 A CA -1.291 50.863 52.037 0.195 0.000 0.810 120 A CB 0.185 19.335 19.000 0.250 0.000 1.066 120 A HN 0.099 nan 8.150 nan 0.000 0.492 121 P HA -0.206 nan 4.420 nan 0.000 0.214 121 P C 0.892 178.300 177.300 0.180 0.000 1.169 121 P CA 1.753 64.949 63.100 0.160 0.000 0.908 121 P CB 0.181 31.931 31.700 0.083 0.000 0.791 122 E N -1.624 118.632 120.200 0.094 0.000 2.085 122 E HA -0.200 4.150 4.350 0.000 0.000 0.194 122 E C 1.952 178.525 176.600 -0.044 0.000 0.994 122 E CA 1.390 57.772 56.400 -0.030 0.000 0.801 122 E CB -0.920 28.688 29.700 -0.152 0.000 0.743 122 E HN 0.395 nan 8.360 nan 0.000 0.453 123 W N -0.607 120.751 121.300 0.097 0.000 2.436 123 W HA -0.000 4.660 4.660 0.000 0.000 0.284 123 W C 1.967 178.551 176.519 0.109 0.000 1.225 123 W CA 0.188 57.590 57.345 0.095 0.000 1.271 123 W CB -0.238 29.286 29.460 0.106 0.000 1.114 123 W HN 0.040 nan 8.180 nan 0.000 0.559 124 F N 1.499 121.607 119.950 0.263 0.000 2.102 124 F HA -0.233 4.294 4.527 0.000 0.000 0.298 124 F C 2.073 177.943 175.800 0.116 0.000 1.105 124 F CA 2.357 60.458 58.000 0.168 0.000 1.239 124 F CB -0.827 38.239 39.000 0.111 0.000 0.991 124 F HN -0.169 nan 8.300 nan 0.000 0.474 125 D N -0.516 119.959 120.400 0.125 0.000 2.117 125 D HA -0.131 4.509 4.640 0.000 0.000 0.197 125 D C 2.454 178.708 176.300 -0.077 0.000 0.987 125 D CA 1.605 55.605 54.000 0.001 0.000 0.829 125 D CB -0.669 40.171 40.800 0.066 0.000 0.961 125 D HN 0.367 nan 8.370 nan 0.000 0.460 126 G N 0.060 108.834 108.800 -0.043 0.000 2.408 126 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 126 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 126 G C 1.673 176.574 174.900 0.002 0.000 1.150 126 G CA 0.500 45.574 45.100 -0.044 0.000 0.776 126 G HN 0.311 nan 8.290 nan 0.000 0.542 127 L N 0.083 121.325 121.223 0.032 0.000 2.093 127 L HA 0.006 4.346 4.340 0.000 0.000 0.208 127 L C 2.755 179.554 176.870 -0.119 0.000 1.085 127 L CA 1.487 56.332 54.840 0.008 0.000 0.755 127 L CB -0.274 41.801 42.059 0.026 0.000 0.904 127 L HN 0.229 nan 8.230 nan 0.000 0.435 128 K N 0.477 120.720 120.400 -0.261 0.000 2.026 128 K HA -0.173 4.147 4.320 0.000 0.000 0.208 128 K C 2.298 178.820 176.600 -0.130 0.000 1.048 128 K CA 1.313 57.441 56.287 -0.264 0.000 0.929 128 K CB 0.004 32.271 32.500 -0.389 0.000 0.713 128 K HN 0.122 nan 8.250 nan 0.000 0.439 129 R N -0.101 120.340 120.500 -0.099 0.000 2.096 129 R HA -0.077 4.263 4.340 0.000 0.000 0.235 129 R C 2.285 178.562 176.300 -0.038 0.000 1.127 129 R CA 1.258 57.324 56.100 -0.056 0.000 0.968 129 R CB -0.323 29.950 30.300 -0.046 0.000 0.861 129 R HN 0.271 nan 8.270 nan 0.000 0.440 130 A N 0.635 123.438 122.820 -0.028 0.000 2.168 130 A HA 0.049 4.369 4.320 0.000 0.000 0.215 130 A C 2.082 179.659 177.584 -0.012 0.000 1.152 130 A CA 1.313 53.347 52.037 -0.004 0.000 0.716 130 A CB -0.205 18.812 19.000 0.029 0.000 0.794 130 A HN 0.378 nan 8.150 nan 0.000 0.465 131 A N -0.118 122.682 122.820 -0.033 0.000 2.081 131 A HA 0.136 4.456 4.320 0.000 0.000 0.214 131 A C 0.750 178.315 177.584 -0.031 0.000 1.158 131 A CA -0.159 51.858 52.037 -0.034 0.000 0.724 131 A CB -0.145 18.823 19.000 -0.053 0.000 0.826 131 A HN 0.556 nan 8.150 nan 0.000 0.463 132 E N -0.300 119.881 120.200 -0.033 0.000 2.465 132 E HA 0.310 4.660 4.350 0.000 0.000 0.260 132 E C 0.981 177.569 176.600 -0.020 0.000 0.980 132 E CA 0.513 56.896 56.400 -0.027 0.000 0.927 132 E CB 0.136 29.820 29.700 -0.026 0.000 0.934 132 E HN 0.625 nan 8.360 nan 0.000 0.459 133 G N 3.312 112.100 108.800 -0.020 0.000 2.184 133 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 133 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 133 G C 0.281 175.171 174.900 -0.016 0.000 0.975 133 G CA 0.183 45.273 45.100 -0.017 0.000 0.642 133 G HN 0.470 nan 8.290 nan 0.000 0.536 134 R N -0.724 119.766 120.500 -0.018 0.000 2.720 134 R HA 0.628 4.968 4.340 0.000 0.000 0.272 134 R C 1.198 177.482 176.300 -0.026 0.000 0.991 134 R CA -0.527 55.562 56.100 -0.017 0.000 1.010 134 R CB 1.185 31.478 30.300 -0.012 0.000 1.141 134 R HN 0.175 nan 8.270 nan 0.000 0.494 135 R N 0.519 121.002 120.500 -0.029 0.000 2.156 135 R HA 0.120 4.460 4.340 0.000 0.000 0.207 135 R C -0.208 176.062 176.300 -0.050 0.000 1.040 135 R CA 0.661 56.737 56.100 -0.040 0.000 1.013 135 R CB 0.391 30.667 30.300 -0.041 0.000 0.931 135 R HN 0.367 nan 8.270 nan 0.000 0.465 136 L N 0.485 121.683 121.223 -0.042 0.000 2.445 136 L HA 0.456 4.796 4.340 0.000 0.000 0.262 136 L C -1.567 175.290 176.870 -0.020 0.000 0.974 136 L CA -0.685 54.126 54.840 -0.047 0.000 0.822 136 L CB 2.112 44.132 42.059 -0.066 0.000 1.339 136 L HN 0.035 nan 8.230 nan 0.000 0.409 137 M N 5.145 124.734 119.600 -0.018 0.000 2.259 137 M HA 0.711 5.191 4.480 0.000 0.000 0.304 137 M C -1.902 174.407 176.300 0.015 0.000 1.019 137 M CA -0.591 54.712 55.300 0.004 0.000 0.922 137 M CB 1.757 34.347 32.600 -0.016 0.000 1.600 137 M HN 0.400 nan 8.290 nan 0.000 0.433 138 V N 6.501 126.462 119.914 0.078 0.000 2.384 138 V HA 0.435 4.555 4.120 0.000 0.000 0.287 138 V C -0.381 175.768 176.094 0.093 0.000 1.020 138 V CA -0.647 61.727 62.300 0.123 0.000 0.850 138 V CB 1.542 33.506 31.823 0.236 0.000 0.987 138 V HN 0.816 nan 8.190 nan 0.000 0.436 139 L N 4.416 125.628 121.223 -0.017 0.000 2.264 139 L HA 0.566 4.906 4.340 0.000 0.000 0.289 139 L C -0.481 176.428 176.870 0.064 0.000 1.044 139 L CA -0.194 54.509 54.840 -0.229 0.000 0.807 139 L CB 1.278 42.956 42.059 -0.635 0.000 1.192 139 L HN 0.565 nan 8.230 nan 0.000 0.425 140 D N 2.937 123.455 120.400 0.198 0.000 2.420 140 D HA 0.273 4.913 4.640 0.000 0.000 0.255 140 D C -0.222 176.216 176.300 0.230 0.000 1.185 140 D CA -0.168 53.963 54.000 0.218 0.000 0.904 140 D CB 1.272 42.201 40.800 0.215 0.000 1.102 140 D HN 0.581 nan 8.370 nan 0.000 0.534 141 T N -0.016 114.659 114.554 0.202 0.000 2.938 141 T HA 0.259 4.609 4.350 0.000 0.000 0.285 141 T C 1.289 176.158 174.700 0.282 0.000 1.028 141 T CA -0.793 61.399 62.100 0.152 0.000 1.005 141 T CB 1.143 69.935 68.868 -0.126 0.000 1.157 141 T HN 0.081 nan 8.240 nan 0.000 0.550 142 L N 0.579 121.941 121.223 0.232 0.000 2.081 142 L HA 0.031 4.371 4.340 0.000 0.000 0.212 142 L C 2.707 179.705 176.870 0.214 0.000 1.080 142 L CA 1.834 56.776 54.840 0.170 0.000 0.754 142 L CB -1.071 40.923 42.059 -0.108 0.000 0.893 142 L HN 0.820 nan 8.230 nan 0.000 0.433 143 R N -0.267 120.314 120.500 0.135 0.000 2.170 143 R HA -0.141 4.199 4.340 0.000 0.000 0.242 143 R C 1.866 178.071 176.300 -0.159 0.000 1.145 143 R CA 1.339 57.423 56.100 -0.027 0.000 0.984 143 R CB -0.340 29.996 30.300 0.060 0.000 0.869 143 R HN 0.254 nan 8.270 nan 0.000 0.455 144 R N -0.905 119.561 120.500 -0.057 0.000 2.317 144 R HA 0.086 4.426 4.340 0.000 0.000 0.208 144 R C 0.332 176.347 176.300 -0.475 0.000 0.914 144 R CA 0.320 56.261 56.100 -0.265 0.000 1.060 144 R CB 0.120 30.224 30.300 -0.326 0.000 1.015 144 R HN 0.243 nan 8.270 nan 0.000 0.498 145 F N -0.628 119.211 119.950 -0.185 0.000 2.653 145 F HA 0.149 4.676 4.527 -0.000 0.000 0.304 145 F C 0.397 176.159 175.800 -0.062 0.000 1.092 145 F CA -0.472 57.428 58.000 -0.166 0.000 1.279 145 F CB 0.199 39.136 39.000 -0.105 0.000 1.044 145 F HN 0.080 nan 8.300 nan 0.000 0.564 146 H N -2.327 116.738 119.070 -0.008 0.000 3.014 146 H HA 0.469 5.025 4.556 0.000 0.000 0.337 146 H C -0.168 175.141 175.328 -0.032 0.000 1.320 146 H CA -1.218 54.819 56.048 -0.019 0.000 1.128 146 H CB 0.539 30.296 29.762 -0.009 0.000 1.862 146 H HN -0.007 nan 8.280 nan 0.000 0.536 147 I N -1.896 118.699 120.570 0.041 0.000 3.974 147 I HA 0.378 4.548 4.170 0.000 0.000 0.334 147 I C -0.437 175.738 176.117 0.098 0.000 1.437 147 I CA -0.458 60.835 61.300 -0.012 0.000 1.113 147 I CB 0.270 38.268 38.000 -0.004 0.000 1.063 147 I HN 0.268 nan 8.210 nan 0.000 0.400 148 E N 2.288 122.685 120.200 0.328 0.000 2.369 148 E HA 0.176 4.526 4.350 0.000 0.000 0.255 148 E C -0.386 176.338 176.600 0.207 0.000 1.172 148 E CA -0.245 56.291 56.400 0.226 0.000 0.932 148 E CB 0.753 30.536 29.700 0.138 0.000 1.040 148 E HN 0.144 nan 8.360 nan 0.000 0.454 149 E N 0.970 121.238 120.200 0.114 0.000 2.180 149 E HA 0.015 4.365 4.350 0.000 0.000 0.283 149 E C 0.210 176.872 176.600 0.102 0.000 1.061 149 E CA 0.249 56.704 56.400 0.093 0.000 0.861 149 E CB 0.298 30.029 29.700 0.053 0.000 1.056 149 E HN 0.297 nan 8.360 nan 0.000 0.407 150 E N 2.969 123.255 120.200 0.143 0.000 2.401 150 E HA -0.128 4.222 4.350 0.000 0.000 0.199 150 E C 0.340 176.977 176.600 0.062 0.000 1.023 150 E CA 0.351 56.822 56.400 0.118 0.000 0.859 150 E CB 0.206 30.018 29.700 0.186 0.000 0.780 150 E HN 0.416 nan 8.360 nan 0.000 0.523 151 N N 0.222 118.957 118.700 0.058 0.000 2.280 151 N HA 0.062 4.802 4.740 0.000 0.000 0.192 151 N C -0.306 175.218 175.510 0.023 0.000 1.109 151 N CA 0.120 53.194 53.050 0.041 0.000 0.855 151 N CB 0.977 39.491 38.487 0.044 0.000 0.974 151 N HN -0.038 nan 8.380 nan 0.000 0.482 152 A N 0.933 123.763 122.820 0.017 0.000 2.444 152 A HA 0.317 4.637 4.320 0.000 0.000 0.332 152 A C 1.383 178.961 177.584 -0.010 0.000 1.430 152 A CA -0.503 51.538 52.037 0.006 0.000 0.975 152 A CB 0.155 19.160 19.000 0.009 0.000 1.147 152 A HN 0.182 nan 8.150 nan 0.000 0.524 153 S N 2.509 118.203 115.700 -0.009 0.000 2.392 153 S HA -0.187 4.283 4.470 0.000 0.000 0.232 153 S C 1.861 176.447 174.600 -0.023 0.000 1.041 153 S CA 1.923 60.113 58.200 -0.017 0.000 1.026 153 S CB -0.759 62.436 63.200 -0.007 0.000 0.845 153 S HN 1.025 nan 8.310 nan 0.000 0.465 154 G N 2.904 111.693 108.800 -0.018 0.000 2.511 154 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 154 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 154 G C -0.572 174.308 174.900 -0.032 0.000 1.218 154 G CA 1.046 46.134 45.100 -0.020 0.000 0.788 154 G HN 0.545 nan 8.290 nan 0.000 0.560 155 P HA -0.074 nan 4.420 nan 0.000 0.215 155 P C 2.175 179.417 177.300 -0.097 0.000 1.153 155 P CA 1.187 64.257 63.100 -0.050 0.000 0.853 155 P CB -0.022 31.660 31.700 -0.030 0.000 0.788 156 M N -0.990 118.544 119.600 -0.109 0.000 2.202 156 M HA -0.087 4.393 4.480 0.000 0.000 0.262 156 M C 2.033 178.259 176.300 -0.124 0.000 1.063 156 M CA 1.495 56.695 55.300 -0.167 0.000 1.097 156 M CB -2.031 30.488 32.600 -0.135 0.000 1.382 156 M HN -0.108 nan 8.290 nan 0.000 0.413 157 A N -0.380 122.396 122.820 -0.073 0.000 1.933 157 A HA -0.192 4.128 4.320 0.000 0.000 0.218 157 A C 2.143 179.699 177.584 -0.047 0.000 1.175 157 A CA 1.435 53.444 52.037 -0.046 0.000 0.628 157 A CB -0.530 18.453 19.000 -0.027 0.000 0.814 157 A HN 0.610 nan 8.150 nan 0.000 0.444 158 Q N -0.690 119.075 119.800 -0.059 0.000 2.083 158 Q HA -0.054 4.287 4.340 0.000 0.000 0.198 158 Q C 2.144 178.107 176.000 -0.061 0.000 0.969 158 Q CA 1.367 57.137 55.803 -0.055 0.000 0.838 158 Q CB -0.306 28.400 28.738 -0.055 0.000 0.900 158 Q HN 0.455 nan 8.270 nan 0.000 0.436 159 V N 1.261 121.112 119.914 -0.104 0.000 2.261 159 V HA -0.273 3.847 4.120 0.000 0.000 0.246 159 V C 2.141 178.175 176.094 -0.101 0.000 1.047 159 V CA 1.749 63.969 62.300 -0.132 0.000 1.015 159 V CB -0.412 31.216 31.823 -0.324 0.000 0.642 159 V HN 0.352 nan 8.190 nan 0.000 0.446 160 I N 0.449 120.949 120.570 -0.116 0.000 2.394 160 I HA -0.133 4.037 4.170 0.000 0.000 0.251 160 I C 2.540 178.667 176.117 0.016 0.000 1.136 160 I CA 1.434 62.703 61.300 -0.052 0.000 1.425 160 I CB -0.864 37.120 38.000 -0.026 0.000 1.079 160 I HN 0.417 nan 8.210 nan 0.000 0.425 161 G N 0.791 109.594 108.800 0.007 0.000 2.418 161 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 161 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 161 G C 1.818 176.757 174.900 0.066 0.000 1.158 161 G CA 0.360 45.478 45.100 0.030 0.000 0.771 161 G HN 0.275 nan 8.290 nan 0.000 0.545 162 R N -0.499 120.046 120.500 0.075 0.000 2.120 162 R HA 0.078 4.418 4.340 0.000 0.000 0.234 162 R C 2.697 179.162 176.300 0.275 0.000 1.123 162 R CA 1.087 57.312 56.100 0.208 0.000 0.975 162 R CB -0.328 30.105 30.300 0.221 0.000 0.866 162 R HN 0.396 nan 8.270 nan 0.000 0.446 163 M N 0.152 119.840 119.600 0.147 0.000 2.132 163 M HA -0.145 4.335 4.480 0.000 0.000 0.263 163 M C 1.827 178.190 176.300 0.106 0.000 1.065 163 M CA 1.686 57.050 55.300 0.107 0.000 1.122 163 M CB -0.202 32.445 32.600 0.078 0.000 1.365 163 M HN 0.125 nan 8.290 nan 0.000 0.411 164 E N 0.546 120.810 120.200 0.107 0.000 2.110 164 E HA -0.153 4.197 4.350 0.000 0.000 0.193 164 E C 2.093 178.758 176.600 0.109 0.000 0.988 164 E CA 1.247 57.706 56.400 0.098 0.000 0.804 164 E CB -0.165 29.589 29.700 0.091 0.000 0.745 164 E HN 0.499 nan 8.360 nan 0.000 0.458 165 A N 1.023 123.925 122.820 0.137 0.000 1.902 165 A HA -0.176 4.144 4.320 0.000 0.000 0.217 165 A C 2.155 179.823 177.584 0.140 0.000 1.181 165 A CA 1.096 53.226 52.037 0.155 0.000 0.623 165 A CB -0.510 18.616 19.000 0.210 0.000 0.818 165 A HN 0.141 nan 8.150 nan 0.000 0.443 166 I N -0.472 120.174 120.570 0.127 0.000 2.202 166 I HA -0.237 3.933 4.170 0.000 0.000 0.242 166 I C 2.981 179.106 176.117 0.013 0.000 1.091 166 I CA 0.966 62.278 61.300 0.020 0.000 1.368 166 I CB -0.301 37.655 38.000 -0.072 0.000 1.058 166 I HN 0.354 nan 8.210 nan 0.000 0.410 167 A N 0.714 123.551 122.820 0.030 0.000 1.877 167 A HA -0.182 4.138 4.320 0.000 0.000 0.216 167 A C 2.515 180.115 177.584 0.026 0.000 1.186 167 A CA 1.961 54.008 52.037 0.017 0.000 0.620 167 A CB -0.921 18.092 19.000 0.022 0.000 0.822 167 A HN 0.427 nan 8.150 nan 0.000 0.443 168 A N -0.538 122.317 122.820 0.059 0.000 1.930 168 A HA -0.147 4.173 4.320 0.000 0.000 0.217 168 A C 1.849 179.468 177.584 0.058 0.000 1.175 168 A CA 2.109 54.200 52.037 0.090 0.000 0.627 168 A CB -0.600 18.504 19.000 0.174 0.000 0.815 168 A HN 0.523 nan 8.150 nan 0.000 0.443 169 D N -0.740 119.680 120.400 0.033 0.000 2.103 169 D HA -0.122 4.518 4.640 0.000 0.000 0.199 169 D C 2.265 178.562 176.300 -0.006 0.000 0.978 169 D CA 2.234 56.235 54.000 0.003 0.000 0.829 169 D CB -0.051 40.756 40.800 0.011 0.000 0.981 169 D HN 0.487 nan 8.370 nan 0.000 0.464 170 T N -3.889 110.659 114.554 -0.009 0.000 3.054 170 T HA 0.241 4.591 4.350 0.000 0.000 0.259 170 T C 1.802 176.491 174.700 -0.018 0.000 1.092 170 T CA 1.000 63.089 62.100 -0.019 0.000 1.121 170 T CB 0.217 69.068 68.868 -0.029 0.000 0.912 170 T HN 0.241 nan 8.240 nan 0.000 0.489 171 G N 0.364 109.156 108.800 -0.013 0.000 2.176 171 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 171 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 171 G C 0.391 175.272 174.900 -0.033 0.000 0.979 171 G CA -0.028 45.059 45.100 -0.022 0.000 0.641 171 G HN 0.950 nan 8.290 nan 0.000 0.530 172 C N 2.727 122.009 119.300 -0.031 0.000 2.482 172 C HA 0.704 5.164 4.460 0.000 0.000 0.378 172 C C 1.256 176.222 174.990 -0.041 0.000 1.284 172 C CA 0.195 59.191 59.018 -0.037 0.000 1.826 172 C CB -0.380 27.341 27.740 -0.033 0.000 2.473 172 C HN 0.558 nan 8.230 nan 0.000 0.562 173 S N 5.731 121.396 115.700 -0.059 0.000 2.580 173 S HA 0.497 4.967 4.470 0.000 0.000 0.274 173 S C -0.278 174.286 174.600 -0.060 0.000 1.329 173 S CA -0.179 57.977 58.200 -0.073 0.000 1.036 173 S CB 0.496 63.623 63.200 -0.123 0.000 0.919 173 S HN 0.702 nan 8.310 nan 0.000 0.515 174 I N 2.391 122.935 120.570 -0.042 0.000 2.436 174 I HA 0.386 4.556 4.170 0.000 0.000 0.289 174 I C -1.001 175.109 176.117 -0.011 0.000 1.010 174 I CA -0.707 60.585 61.300 -0.013 0.000 1.098 174 I CB 1.773 39.789 38.000 0.027 0.000 1.266 174 I HN 0.236 nan 8.210 nan 0.000 0.434 175 V N 6.991 126.892 119.914 -0.022 0.000 2.444 175 V HA 0.438 4.558 4.120 0.000 0.000 0.294 175 V C -0.526 175.590 176.094 0.037 0.000 1.022 175 V CA -0.606 61.665 62.300 -0.049 0.000 0.850 175 V CB 1.447 33.223 31.823 -0.078 0.000 0.992 175 V HN 0.520 nan 8.190 nan 0.000 0.426 176 F N 4.556 124.529 119.950 0.039 0.000 2.492 176 F HA 0.839 5.366 4.527 0.000 0.000 0.327 176 F C -0.712 175.137 175.800 0.082 0.000 1.079 176 F CA -1.372 56.637 58.000 0.015 0.000 0.967 176 F CB 0.947 39.931 39.000 -0.028 0.000 1.169 176 F HN 0.209 nan 8.300 nan 0.000 0.472 177 L N 2.687 124.093 121.223 0.304 0.000 2.379 177 L HA 0.472 4.812 4.340 0.000 0.000 0.269 177 L C -1.003 176.066 176.870 0.332 0.000 1.084 177 L CA -0.764 54.203 54.840 0.212 0.000 0.802 177 L CB 1.281 43.412 42.059 0.121 0.000 1.175 177 L HN 0.813 nan 8.230 nan 0.000 0.448 178 H N 1.157 120.300 119.070 0.122 0.000 2.877 178 H HA 0.351 4.907 4.556 0.000 0.000 0.347 178 H C -0.825 174.548 175.328 0.074 0.000 1.042 178 H CA -0.591 55.534 56.048 0.127 0.000 1.276 178 H CB 0.883 30.824 29.762 0.299 0.000 1.681 178 H HN 0.415 nan 8.280 nan 0.000 0.521 179 H N 3.183 122.071 119.070 -0.304 0.000 2.848 179 H HA 0.412 4.968 4.556 0.000 0.000 0.317 179 H C 0.414 175.446 175.328 -0.494 0.000 1.046 179 H CA 0.528 56.418 56.048 -0.263 0.000 1.470 179 H CB 0.690 30.373 29.762 -0.132 0.000 1.483 179 H HN 0.760 nan 8.280 nan 0.000 0.548 202 L N -0.108 121.099 121.223 -0.027 0.000 2.968 202 L HA 0.684 5.024 4.340 0.000 0.000 0.235 202 L C 0.809 177.698 176.870 0.032 0.000 1.323 202 L CA 0.583 55.409 54.840 -0.023 0.000 1.159 202 L CB 0.012 42.013 42.059 -0.098 0.000 1.523 202 L HN 0.696 nan 8.230 nan 0.000 0.468 203 V N -1.167 118.765 119.914 0.029 0.000 3.219 203 V HA 0.094 4.214 4.120 0.000 0.000 0.240 203 V C 1.481 177.591 176.094 0.027 0.000 1.222 203 V CA 0.993 63.315 62.300 0.037 0.000 1.181 203 V CB 0.575 32.418 31.823 0.034 0.000 0.941 203 V HN 0.426 nan 8.190 nan 0.000 0.471 204 D N 0.595 121.007 120.400 0.020 0.000 2.264 204 D HA -0.106 4.534 4.640 0.000 0.000 0.208 204 D C 1.793 178.107 176.300 0.024 0.000 0.966 204 D CA 1.307 55.316 54.000 0.014 0.000 0.864 204 D CB -0.371 40.435 40.800 0.010 0.000 0.933 204 D HN 0.605 nan 8.370 nan 0.000 0.499 205 N N 0.474 119.195 118.700 0.035 0.000 2.135 205 N HA -0.053 4.687 4.740 0.000 0.000 0.186 205 N C 0.456 176.008 175.510 0.070 0.000 1.027 205 N CA 0.387 53.465 53.050 0.047 0.000 0.849 205 N CB 0.356 38.872 38.487 0.048 0.000 1.002 205 N HN 0.114 nan 8.380 nan 0.000 0.425 206 I N 2.533 123.158 120.570 0.090 0.000 2.533 206 I HA 0.012 4.182 4.170 0.000 0.000 0.284 206 I C 1.495 177.662 176.117 0.083 0.000 1.109 206 I CA 0.341 61.706 61.300 0.109 0.000 1.412 206 I CB 0.698 38.767 38.000 0.115 0.000 1.396 206 I HN 0.087 nan 8.210 nan 0.000 0.543 207 R N 4.032 124.601 120.500 0.114 0.000 2.161 207 R HA -0.042 4.298 4.340 0.000 0.000 0.213 207 R C -0.013 176.378 176.300 0.152 0.000 1.055 207 R CA 0.471 56.633 56.100 0.104 0.000 0.996 207 R CB -0.042 30.333 30.300 0.125 0.000 0.901 207 R HN 0.692 nan 8.270 nan 0.000 0.456 208 W N 1.795 123.087 121.300 -0.014 0.000 2.600 208 W HA 0.333 4.993 4.660 0.000 0.000 0.325 208 W C -0.935 175.546 176.519 -0.063 0.000 1.034 208 W CA -0.604 56.724 57.345 -0.028 0.000 1.226 208 W CB 1.170 30.626 29.460 -0.006 0.000 1.379 208 W HN -0.161 nan 8.180 nan 0.000 0.466 209 Q N 4.381 123.819 119.800 -0.603 0.000 2.359 209 Q HA 0.605 4.945 4.340 0.000 0.000 0.274 209 Q C -1.126 174.289 176.000 -0.974 0.000 1.074 209 Q CA -0.576 54.881 55.803 -0.576 0.000 0.810 209 Q CB 2.185 30.774 28.738 -0.248 0.000 1.342 209 Q HN 0.519 nan 8.270 nan 0.000 0.427 210 S N 1.886 117.116 115.700 -0.784 0.000 2.599 210 S HA 0.823 5.293 4.470 0.000 0.000 0.287 210 S C -1.277 173.205 174.600 -0.197 0.000 1.105 210 S CA -0.560 57.245 58.200 -0.659 0.000 0.899 210 S CB 1.279 64.089 63.200 -0.649 0.000 1.100 210 S HN 0.667 nan 8.310 nan 0.000 0.482 211 Y N -0.497 119.694 120.300 -0.181 0.000 2.615 211 Y HA 0.888 5.438 4.550 0.000 0.000 0.341 211 Y C -1.790 174.166 175.900 0.093 0.000 1.089 211 Y CA -1.636 56.443 58.100 -0.035 0.000 1.049 211 Y CB 1.096 39.501 38.460 -0.091 0.000 1.296 211 Y HN 0.753 nan 8.280 nan 0.000 0.470 212 L N 2.934 124.315 121.223 0.264 0.000 2.438 212 L HA 0.779 5.119 4.340 0.000 0.000 0.270 212 L C -1.130 175.890 176.870 0.250 0.000 0.972 212 L CA -0.304 54.674 54.840 0.230 0.000 0.831 212 L CB 2.134 44.314 42.059 0.201 0.000 1.273 212 L HN 0.949 nan 8.230 nan 0.000 0.405 213 S N 1.956 117.790 115.700 0.223 0.000 2.538 213 S HA 0.721 5.191 4.470 0.000 0.000 0.288 213 S C -0.495 174.196 174.600 0.151 0.000 1.108 213 S CA -0.702 57.598 58.200 0.167 0.000 0.971 213 S CB 1.556 64.838 63.200 0.136 0.000 1.041 213 S HN 0.545 nan 8.310 nan 0.000 0.483 214 S N 3.163 118.953 115.700 0.150 0.000 2.562 214 S HA 0.196 4.666 4.470 0.000 0.000 0.281 214 S C 0.380 175.115 174.600 0.225 0.000 1.333 214 S CA -0.504 57.804 58.200 0.181 0.000 1.052 214 S CB 0.168 63.445 63.200 0.129 0.000 0.884 214 S HN 0.847 nan 8.310 nan 0.000 0.506 215 M N 3.751 123.548 119.600 0.328 0.000 2.260 215 M HA 0.028 4.508 4.480 0.000 0.000 0.348 215 M C 0.337 176.765 176.300 0.213 0.000 1.342 215 M CA 0.127 55.648 55.300 0.368 0.000 1.040 215 M CB 0.124 32.938 32.600 0.356 0.000 1.810 215 M HN 0.784 nan 8.290 nan 0.000 0.453 216 T N 1.637 116.310 114.554 0.200 0.000 2.922 216 T HA 0.307 4.657 4.350 0.000 0.000 0.285 216 T C 1.018 175.779 174.700 0.102 0.000 1.005 216 T CA -0.748 61.429 62.100 0.129 0.000 1.061 216 T CB 1.475 70.413 68.868 0.117 0.000 1.007 216 T HN 0.764 nan 8.240 nan 0.000 0.502 217 S N 1.384 117.125 115.700 0.069 0.000 2.389 217 S HA -0.232 4.238 4.470 0.000 0.000 0.231 217 S C 2.377 177.009 174.600 0.053 0.000 1.052 217 S CA 1.640 59.870 58.200 0.050 0.000 1.053 217 S CB -0.975 62.247 63.200 0.036 0.000 0.886 217 S HN 0.928 nan 8.310 nan 0.000 0.456 218 A N 1.441 124.300 122.820 0.065 0.000 1.841 218 A HA -0.130 4.190 4.320 0.000 0.000 0.214 218 A C 1.988 179.631 177.584 0.097 0.000 1.195 218 A CA 1.484 53.560 52.037 0.066 0.000 0.611 218 A CB -0.661 18.379 19.000 0.067 0.000 0.835 218 A HN 0.571 nan 8.150 nan 0.000 0.443 219 E N -0.148 120.148 120.200 0.159 0.000 2.209 219 E HA -0.098 4.252 4.350 0.000 0.000 0.196 219 E C 1.962 178.674 176.600 0.186 0.000 0.993 219 E CA 0.784 57.343 56.400 0.265 0.000 0.819 219 E CB -0.265 29.663 29.700 0.381 0.000 0.745 219 E HN 0.614 nan 8.360 nan 0.000 0.477 220 A N 1.004 123.871 122.820 0.077 0.000 2.167 220 A HA -0.110 4.210 4.320 0.000 0.000 0.214 220 A C 1.412 178.996 177.584 -0.000 0.000 1.151 220 A CA 0.682 52.716 52.037 -0.004 0.000 0.735 220 A CB 0.034 19.039 19.000 0.009 0.000 0.802 220 A HN 0.109 nan 8.150 nan 0.000 0.467 221 E N -0.559 119.654 120.200 0.022 0.000 2.558 221 E HA 0.083 4.433 4.350 0.000 0.000 0.205 221 E C -0.030 176.544 176.600 -0.044 0.000 1.006 221 E CA -0.021 56.373 56.400 -0.011 0.000 0.961 221 E CB 0.323 30.020 29.700 -0.006 0.000 1.044 221 E HN 0.694 nan 8.360 nan 0.000 0.465 222 E N -1.111 119.063 120.200 -0.044 0.000 2.641 222 E HA 0.063 4.413 4.350 0.000 0.000 0.224 222 E C 0.229 176.503 176.600 -0.544 0.000 0.951 222 E CA -0.013 56.245 56.400 -0.236 0.000 1.102 222 E CB 0.471 30.050 29.700 -0.201 0.000 1.091 222 E HN 0.264 nan 8.360 nan 0.000 0.507 223 W N 0.692 121.870 121.300 -0.204 0.000 2.926 223 W HA 0.357 5.017 4.660 -0.000 0.000 0.221 223 W C 0.914 177.278 176.519 -0.258 0.000 1.030 223 W CA 0.414 57.596 57.345 -0.271 0.000 1.330 223 W CB 1.270 30.441 29.460 -0.482 0.000 0.787 223 W HN 0.148 nan 8.180 nan 0.000 0.736 224 G N 0.199 108.976 108.800 -0.039 0.000 2.320 224 G HA2 0.371 4.331 3.960 0.000 0.000 0.274 224 G HA3 0.371 4.331 3.960 0.000 0.000 0.274 224 G C -0.281 174.560 174.900 -0.098 0.000 1.324 224 G CA 0.117 45.173 45.100 -0.074 0.000 0.957 224 G HN 1.122 nan 8.290 nan 0.000 0.481 225 V N -2.162 117.709 119.914 -0.071 0.000 3.783 225 V HA 0.034 4.154 4.120 0.000 0.000 0.533 225 V C 0.317 176.408 176.094 -0.005 0.000 0.682 225 V CA 0.997 63.282 62.300 -0.025 0.000 2.088 225 V CB -1.471 30.332 31.823 -0.034 0.000 2.486 225 V HN 2.082 nan 8.190 nan 0.000 0.518 226 D N 2.737 123.153 120.400 0.027 0.000 2.440 226 D HA 0.336 4.976 4.640 0.000 0.000 0.269 226 D C 0.235 176.559 176.300 0.040 0.000 1.249 226 D CA 0.123 54.139 54.000 0.025 0.000 1.055 226 D CB 0.479 41.295 40.800 0.027 0.000 1.104 226 D HN 0.784 nan 8.370 nan 0.000 0.561 227 D N -1.138 119.281 120.400 0.031 0.000 2.174 227 D HA 0.033 4.673 4.640 0.000 0.000 0.245 227 D C 0.361 176.682 176.300 0.035 0.000 1.301 227 D CA 1.228 55.245 54.000 0.028 0.000 0.959 227 D CB -0.067 40.744 40.800 0.018 0.000 1.231 227 D HN 0.705 nan 8.370 nan 0.000 0.535 228 D N -1.865 118.539 120.400 0.007 0.000 3.044 228 D HA -0.264 4.376 4.640 0.000 0.000 0.223 228 D C 0.462 176.770 176.300 0.014 0.000 1.191 228 D CA 1.060 55.056 54.000 -0.006 0.000 0.881 228 D CB -0.771 40.046 40.800 0.029 0.000 1.115 228 D HN 0.224 nan 8.370 nan 0.000 0.408 229 Q N -1.647 118.181 119.800 0.047 0.000 2.063 229 Q HA 0.145 4.485 4.340 0.000 0.000 0.234 229 Q C 1.843 177.999 176.000 0.260 0.000 0.748 229 Q CA 0.658 56.599 55.803 0.230 0.000 0.915 229 Q CB 0.188 29.110 28.738 0.308 0.000 1.188 229 Q HN 0.726 nan 8.270 nan 0.000 0.456 230 R N 1.040 121.614 120.500 0.123 0.000 2.280 230 R HA 0.001 4.341 4.340 0.000 0.000 0.207 230 R C 1.147 177.529 176.300 0.137 0.000 1.043 230 R CA 0.820 57.032 56.100 0.187 0.000 1.006 230 R CB -0.305 30.057 30.300 0.104 0.000 0.885 230 R HN -0.054 nan 8.270 nan 0.000 0.467 231 R N 0.037 120.465 120.500 -0.120 0.000 2.325 231 R HA 0.141 4.481 4.340 0.000 0.000 0.214 231 R C 0.309 176.458 176.300 -0.253 0.000 0.961 231 R CA 0.620 56.596 56.100 -0.206 0.000 1.086 231 R CB -0.895 29.214 30.300 -0.319 0.000 1.037 231 R HN 0.299 nan 8.270 nan 0.000 0.493 232 F N -1.105 118.888 119.950 0.072 0.000 2.706 232 F HA 0.420 4.947 4.527 0.000 0.000 0.308 232 F C -0.142 175.431 175.800 -0.379 0.000 1.095 232 F CA -0.850 57.052 58.000 -0.162 0.000 1.244 232 F CB 0.552 39.379 39.000 -0.288 0.000 1.063 232 F HN -0.138 nan 8.300 nan 0.000 0.582 233 F N 0.515 120.629 119.950 0.273 0.000 2.546 233 F HA 0.636 5.163 4.527 0.000 0.000 0.320 233 F C -0.166 175.842 175.800 0.347 0.000 1.076 233 F CA -1.721 56.459 58.000 0.300 0.000 0.928 233 F CB 1.889 41.006 39.000 0.196 0.000 1.189 233 F HN -0.358 nan 8.300 nan 0.000 0.465 234 V N 0.203 120.460 119.914 0.573 0.000 3.012 234 V HA 0.762 4.882 4.120 0.000 0.000 0.307 234 V C -1.166 175.027 176.094 0.166 0.000 1.166 234 V CA -1.241 61.278 62.300 0.366 0.000 0.974 234 V CB 1.967 33.950 31.823 0.266 0.000 1.040 234 V HN 0.879 nan 8.190 nan 0.000 0.428 235 R N 2.805 123.194 120.500 -0.186 0.000 2.514 235 R HA 0.674 5.014 4.340 0.000 0.000 0.301 235 R C -0.789 175.360 176.300 -0.251 0.000 0.962 235 R CA -0.540 55.185 56.100 -0.626 0.000 0.882 235 R CB 1.910 31.353 30.300 -1.429 0.000 1.143 235 R HN 0.699 nan 8.270 nan 0.000 0.452 236 F N 2.653 122.306 119.950 -0.495 0.000 2.381 236 F HA 0.560 5.087 4.527 0.000 0.000 0.244 236 F C 0.629 175.968 175.800 -0.769 0.000 1.263 236 F CA 0.932 58.684 58.000 -0.414 0.000 1.004 236 F CB -0.318 38.606 39.000 -0.127 0.000 1.025 236 F HN 0.919 nan 8.300 nan 0.000 0.595 237 G N 0.785 108.708 108.800 -1.462 0.000 2.777 237 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 237 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 237 G C -1.674 172.456 174.900 -1.283 0.000 1.177 237 G CA -0.502 43.898 45.100 -1.167 0.000 0.775 237 G HN 0.686 nan 8.290 nan 0.000 0.613 238 V N 2.589 122.136 119.914 -0.611 0.000 2.348 238 V HA 0.467 4.587 4.120 0.000 0.000 0.270 238 V C 1.449 177.393 176.094 -0.251 0.000 1.037 238 V CA 0.818 62.790 62.300 -0.548 0.000 0.872 238 V CB 1.096 32.679 31.823 -0.400 0.000 1.002 238 V HN 1.166 nan 8.190 nan 0.000 0.464 239 S N 4.047 119.646 115.700 -0.168 0.000 2.414 239 S HA 0.097 4.567 4.470 0.000 0.000 0.227 239 S C 0.736 175.249 174.600 -0.145 0.000 1.022 239 S CA 0.737 58.921 58.200 -0.027 0.000 0.958 239 S CB 0.006 63.241 63.200 0.059 0.000 0.797 239 S HN 0.727 nan 8.310 nan 0.000 0.493 240 K N -0.083 120.161 120.400 -0.261 0.000 2.565 240 K HA 0.616 4.936 4.320 0.000 0.000 0.251 240 K C -1.535 174.910 176.600 -0.258 0.000 0.956 240 K CA -0.392 55.770 56.287 -0.208 0.000 0.809 240 K CB 1.625 34.036 32.500 -0.149 0.000 1.267 240 K HN 0.181 nan 8.250 nan 0.000 0.438 241 A N 2.605 125.340 122.820 -0.143 0.000 2.583 241 A HA 0.528 4.848 4.320 0.000 0.000 0.289 241 A C -0.914 176.606 177.584 -0.106 0.000 1.151 241 A CA -0.681 51.332 52.037 -0.041 0.000 0.695 241 A CB 1.407 20.425 19.000 0.030 0.000 1.290 241 A HN 0.796 nan 8.150 nan 0.000 0.419 242 N N -1.703 116.865 118.700 -0.220 0.000 2.325 242 N HA 0.198 4.938 4.740 0.000 0.000 0.220 242 N C -1.028 174.104 175.510 -0.630 0.000 1.176 242 N CA 0.872 53.571 53.050 -0.585 0.000 0.861 242 N CB 0.593 38.437 38.487 -1.072 0.000 1.230 242 N HN 0.642 nan 8.380 nan 0.000 0.479 243 Y N 0.045 120.448 120.300 0.172 0.000 2.570 243 Y HA 0.651 5.201 4.550 0.000 0.000 0.345 243 Y C 0.900 176.929 175.900 0.216 0.000 1.014 243 Y CA -1.012 57.210 58.100 0.203 0.000 1.063 243 Y CB 1.541 40.147 38.460 0.243 0.000 1.272 243 Y HN 0.093 nan 8.280 nan 0.000 0.477 244 G N 0.121 109.119 108.800 0.330 0.000 2.699 244 G HA2 0.307 4.267 3.960 0.000 0.000 0.686 244 G HA3 0.307 4.267 3.960 0.000 0.000 0.686 244 G C -0.799 174.130 174.900 0.048 0.000 1.301 244 G CA -0.779 44.381 45.100 0.099 0.000 0.816 244 G HN 1.194 nan 8.290 nan 0.000 0.595 245 A N 1.528 124.350 122.820 0.005 0.000 2.477 245 A HA 0.681 5.001 4.320 0.000 0.000 0.246 245 A C -1.137 176.468 177.584 0.035 0.000 1.078 245 A CA -0.220 51.830 52.037 0.022 0.000 0.770 245 A CB -0.361 18.648 19.000 0.015 0.000 1.011 245 A HN 0.801 nan 8.150 nan 0.000 0.494 246 P HA -0.019 nan 4.420 nan 0.000 0.263 246 P C -0.749 176.593 177.300 0.070 0.000 1.168 246 P CA 0.667 63.791 63.100 0.039 0.000 0.759 246 P CB 0.053 31.757 31.700 0.006 0.000 0.782 247 F N 3.460 123.371 119.950 -0.065 0.000 2.391 247 F HA 0.537 5.064 4.527 -0.000 0.000 0.359 247 F C 0.231 175.972 175.800 -0.099 0.000 1.122 247 F CA -0.915 57.042 58.000 -0.072 0.000 1.120 247 F CB 0.507 39.462 39.000 -0.075 0.000 1.142 247 F HN 0.356 nan 8.300 nan 0.000 0.483 248 A N 4.778 127.230 122.820 -0.613 0.000 2.462 248 A HA 0.173 4.493 4.320 0.000 0.000 0.243 248 A C -0.024 177.208 177.584 -0.587 0.000 1.076 248 A CA -0.444 51.309 52.037 -0.473 0.000 0.773 248 A CB -0.075 18.706 19.000 -0.365 0.000 1.010 248 A HN 0.771 nan 8.150 nan 0.000 0.493 249 D N 0.246 120.446 120.400 -0.335 0.000 2.400 249 D HA 0.406 5.046 4.640 0.000 0.000 0.238 249 D C 0.342 176.386 176.300 -0.425 0.000 1.157 249 D CA 0.902 54.690 54.000 -0.354 0.000 0.889 249 D CB 0.398 41.034 40.800 -0.272 0.000 1.199 249 D HN 0.462 nan 8.370 nan 0.000 0.436 250 R N 0.221 120.418 120.500 -0.504 0.000 2.807 250 R HA 0.553 4.893 4.340 0.000 0.000 0.276 250 R C -1.332 174.480 176.300 -0.813 0.000 0.979 250 R CA -0.645 55.114 56.100 -0.568 0.000 0.928 250 R CB 1.227 31.193 30.300 -0.556 0.000 1.191 250 R HN 0.444 nan 8.270 nan 0.000 0.471 251 W N 2.675 123.643 121.300 -0.553 0.000 2.587 251 W HA 0.538 5.198 4.660 -0.000 0.000 0.324 251 W C -0.842 175.476 176.519 -0.335 0.000 1.040 251 W CA -0.253 56.853 57.345 -0.399 0.000 1.222 251 W CB 1.199 30.449 29.460 -0.351 0.000 1.381 251 W HN 0.333 nan 8.180 nan 0.000 0.483 252 F N 2.206 122.382 119.950 0.377 0.000 2.563 252 F HA 0.534 5.061 4.527 0.000 0.000 0.316 252 F C 0.228 176.164 175.800 0.227 0.000 1.076 252 F CA -1.486 56.649 58.000 0.225 0.000 0.921 252 F CB 1.995 41.044 39.000 0.083 0.000 1.209 252 F HN 0.073 nan 8.300 nan 0.000 0.462 253 R N 2.008 122.687 120.500 0.298 0.000 2.346 253 R HA 0.395 4.735 4.340 0.000 0.000 0.311 253 R C -0.464 175.885 176.300 0.081 0.000 0.983 253 R CA -0.833 55.224 56.100 -0.072 0.000 0.880 253 R CB 1.199 31.436 30.300 -0.104 0.000 1.100 253 R HN 0.706 nan 8.270 nan 0.000 0.453 254 R N 4.349 124.855 120.500 0.010 0.000 2.325 254 R HA 0.104 4.444 4.340 0.000 0.000 0.323 254 R C -0.387 175.991 176.300 0.130 0.000 1.177 254 R CA -0.142 56.010 56.100 0.085 0.000 1.018 254 R CB -0.049 30.320 30.300 0.115 0.000 1.070 254 R HN 0.720 nan 8.270 nan 0.000 0.495 255 H N 1.262 120.287 119.070 -0.075 0.000 2.430 255 H HA 0.014 4.570 4.556 0.000 0.000 0.359 255 H C -0.052 175.269 175.328 -0.012 0.000 1.672 255 H CA -0.687 55.326 56.048 -0.057 0.000 1.445 255 H CB 0.704 30.458 29.762 -0.014 0.000 1.642 255 H HN 0.536 nan 8.280 nan 0.000 0.593 256 D N -0.339 120.142 120.400 0.135 0.000 2.423 256 D HA 0.002 4.642 4.640 0.000 0.000 0.238 256 D C 1.347 177.717 176.300 0.116 0.000 1.142 256 D CA 1.315 55.373 54.000 0.096 0.000 0.884 256 D CB 0.941 41.781 40.800 0.065 0.000 1.199 256 D HN 0.873 nan 8.370 nan 0.000 0.438 257 G N 1.177 110.035 108.800 0.097 0.000 2.304 257 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 257 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 257 G C 1.033 175.976 174.900 0.072 0.000 1.014 257 G CA 0.497 45.654 45.100 0.096 0.000 0.619 257 G HN 1.355 nan 8.290 nan 0.000 0.525 258 G N -2.003 106.834 108.800 0.062 0.000 2.211 258 G HA2 0.047 4.007 3.960 0.000 0.000 0.201 258 G HA3 0.047 4.007 3.960 0.000 0.000 0.201 258 G C 0.568 175.446 174.900 -0.036 0.000 0.997 258 G CA 0.491 45.609 45.100 0.031 0.000 0.652 258 G HN 1.648 nan 8.290 nan 0.000 0.500 259 V N 2.041 121.913 119.914 -0.070 0.000 2.720 259 V HA 0.252 4.372 4.120 0.000 0.000 0.307 259 V C 1.050 176.960 176.094 -0.307 0.000 1.071 259 V CA 0.680 62.835 62.300 -0.241 0.000 1.199 259 V CB 1.047 32.624 31.823 -0.410 0.000 0.900 259 V HN 0.357 nan 8.190 nan 0.000 0.494 260 L N 5.238 126.216 121.223 -0.408 0.000 2.296 260 L HA 0.610 4.950 4.340 0.000 0.000 0.286 260 L C -0.126 176.404 176.870 -0.567 0.000 1.023 260 L CA -0.499 54.075 54.840 -0.443 0.000 0.812 260 L CB 1.513 43.247 42.059 -0.541 0.000 1.223 260 L HN 0.554 nan 8.230 nan 0.000 0.421 261 K N 3.322 123.457 120.400 -0.442 0.000 2.395 261 K HA 0.489 4.809 4.320 0.000 0.000 0.247 261 K C -1.988 174.694 176.600 0.137 0.000 0.973 261 K CA -1.674 54.435 56.287 -0.298 0.000 0.828 261 K CB 2.312 34.513 32.500 -0.497 0.000 1.272 261 K HN -0.010 nan 8.250 nan 0.000 0.439 262 P HA -0.299 nan 4.420 nan 0.000 0.206 262 P C -0.575 176.928 177.300 0.340 0.000 1.142 262 P CA 1.950 65.281 63.100 0.384 0.000 0.946 262 P CB -0.038 31.798 31.700 0.226 0.000 0.777 263 A N 0.000 122.976 122.820 0.260 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.203 52.037 0.277 0.000 0.836 263 A CB 0.000 19.199 19.000 0.332 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486