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 1lby_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.681 32.600 0.135 0.000 1.302 2 D N 2.435 122.828 120.400 -0.011 0.000 2.650 2 D HA 0.389 5.032 4.640 0.005 0.000 0.255 2 D C 0.418 176.787 176.300 0.114 0.000 1.135 2 D CA -0.142 53.860 54.000 0.003 0.000 1.099 2 D CB 0.411 41.210 40.800 -0.001 0.000 1.273 2 D HN 0.721 nan 8.370 nan 0.000 0.628 3 E N -0.195 120.112 120.200 0.178 0.000 2.047 3 E HA -0.146 4.206 4.350 0.005 0.000 0.191 3 E C 1.936 178.378 176.600 -0.264 0.000 0.987 3 E CA 0.673 57.145 56.400 0.120 0.000 0.799 3 E CB -0.258 29.686 29.700 0.407 0.000 0.752 3 E HN 0.394 nan 8.360 nan 0.000 0.449 4 R N 1.474 121.906 120.500 -0.113 0.000 2.091 4 R HA -0.144 4.199 4.340 0.005 0.000 0.238 4 R C 1.658 177.789 176.300 -0.282 0.000 1.136 4 R CA 1.614 57.611 56.100 -0.173 0.000 0.959 4 R CB -0.674 29.580 30.300 -0.077 0.000 0.856 4 R HN 0.180 nan 8.270 nan 0.000 0.437 5 D N 1.434 121.697 120.400 -0.228 0.000 2.123 5 D HA -0.126 4.517 4.640 0.005 0.000 0.196 5 D C 1.982 178.015 176.300 -0.446 0.000 0.992 5 D CA 1.713 55.565 54.000 -0.247 0.000 0.833 5 D CB -0.219 40.492 40.800 -0.148 0.000 0.954 5 D HN 0.352 nan 8.370 nan 0.000 0.455 6 A N 0.843 123.263 122.820 -0.666 0.000 1.898 6 A HA -0.130 4.193 4.320 0.005 0.000 0.216 6 A C 2.154 178.927 177.584 -1.351 0.000 1.181 6 A CA 0.895 52.175 52.037 -1.262 0.000 0.620 6 A CB -0.633 17.390 19.000 -1.629 0.000 0.819 6 A HN 0.233 nan 8.150 nan 0.000 0.442 7 L N 0.043 120.482 121.223 -1.307 0.000 2.093 7 L HA -0.086 4.257 4.340 0.005 0.000 0.208 7 L C 2.386 178.950 176.870 -0.510 0.000 1.085 7 L CA 2.322 56.653 54.840 -0.848 0.000 0.755 7 L CB -0.639 41.088 42.059 -0.554 0.000 0.904 7 L HN 0.500 nan 8.230 nan 0.000 0.435 8 R N -0.402 119.843 120.500 -0.425 0.000 2.066 8 R HA -0.116 4.227 4.340 0.005 0.000 0.232 8 R C 2.293 178.426 176.300 -0.278 0.000 1.131 8 R CA 1.965 57.895 56.100 -0.283 0.000 0.955 8 R CB -0.386 29.784 30.300 -0.217 0.000 0.851 8 R HN 0.453 nan 8.270 nan 0.000 0.432 9 I N 0.755 121.133 120.570 -0.320 0.000 2.252 9 I HA -0.217 3.956 4.170 0.005 0.000 0.245 9 I C 2.321 178.282 176.117 -0.260 0.000 1.102 9 I CA 1.209 62.370 61.300 -0.232 0.000 1.385 9 I CB -0.146 37.752 38.000 -0.170 0.000 1.064 9 I HN 0.148 nan 8.210 nan 0.000 0.414 10 S N 0.604 116.054 115.700 -0.417 0.000 2.368 10 S HA -0.150 4.323 4.470 0.005 0.000 0.225 10 S C 2.044 176.279 174.600 -0.608 0.000 1.030 10 S CA 1.218 59.061 58.200 -0.595 0.000 0.999 10 S CB -0.297 62.255 63.200 -1.080 0.000 0.844 10 S HN 0.390 nan 8.310 nan 0.000 0.459 11 R N 1.144 121.362 120.500 -0.471 0.000 2.120 11 R HA -0.014 4.329 4.340 0.005 0.000 0.234 11 R C 2.371 178.556 176.300 -0.190 0.000 1.123 11 R CA 1.034 56.998 56.100 -0.226 0.000 0.975 11 R CB -0.246 29.992 30.300 -0.104 0.000 0.866 11 R HN 0.464 nan 8.270 nan 0.000 0.446 12 E N 1.198 121.289 120.200 -0.182 0.000 2.077 12 E HA -0.172 4.181 4.350 0.005 0.000 0.193 12 E C 1.999 178.522 176.600 -0.128 0.000 0.989 12 E CA 1.057 57.378 56.400 -0.132 0.000 0.800 12 E CB 0.018 29.651 29.700 -0.112 0.000 0.746 12 E HN 0.286 nan 8.360 nan 0.000 0.452 13 I N 0.958 121.443 120.570 -0.140 0.000 2.179 13 I HA -0.297 3.876 4.170 0.005 0.000 0.242 13 I C 2.617 178.654 176.117 -0.132 0.000 1.088 13 I CA 1.153 62.389 61.300 -0.107 0.000 1.357 13 I CB -0.349 37.603 38.000 -0.079 0.000 1.051 13 I HN 0.111 nan 8.210 nan 0.000 0.409 14 A N 0.841 123.539 122.820 -0.203 0.000 1.892 14 A HA -0.223 4.100 4.320 0.005 0.000 0.218 14 A C 2.428 179.776 177.584 -0.393 0.000 1.188 14 A CA 2.239 54.046 52.037 -0.383 0.000 0.631 14 A CB -1.601 16.996 19.000 -0.673 0.000 0.822 14 A HN 0.496 nan 8.150 nan 0.000 0.447 15 G N -1.071 107.568 108.800 -0.269 0.000 2.418 15 G HA2 -0.214 3.749 3.960 0.005 0.000 0.217 15 G HA3 -0.214 3.749 3.960 0.005 0.000 0.217 15 G C 1.502 176.346 174.900 -0.092 0.000 1.158 15 G CA 1.076 46.081 45.100 -0.158 0.000 0.771 15 G HN 0.646 nan 8.290 nan 0.000 0.545 16 E N -0.364 119.787 120.200 -0.081 0.000 2.028 16 E HA -0.080 4.273 4.350 0.005 0.000 0.191 16 E C 2.816 179.400 176.600 -0.027 0.000 0.988 16 E CA 0.991 57.364 56.400 -0.045 0.000 0.799 16 E CB -0.098 29.577 29.700 -0.043 0.000 0.755 16 E HN 0.218 nan 8.360 nan 0.000 0.447 17 V N 1.246 121.142 119.914 -0.030 0.000 2.282 17 V HA -0.320 3.803 4.120 0.005 0.000 0.249 17 V C 2.473 178.587 176.094 0.032 0.000 1.057 17 V CA 2.101 64.405 62.300 0.006 0.000 1.032 17 V CB -0.590 31.246 31.823 0.021 0.000 0.645 17 V HN 0.280 nan 8.190 nan 0.000 0.447 18 R N -0.022 120.487 120.500 0.014 0.000 2.094 18 R HA -0.250 4.093 4.340 0.005 0.000 0.239 18 R C 2.493 178.834 176.300 0.068 0.000 1.137 18 R CA 2.228 58.368 56.100 0.066 0.000 0.943 18 R CB -0.269 30.053 30.300 0.037 0.000 0.850 18 R HN 0.455 nan 8.270 nan 0.000 0.433 19 K N -0.520 119.901 120.400 0.034 0.000 2.026 19 K HA -0.130 4.193 4.320 0.005 0.000 0.208 19 K C 2.072 178.690 176.600 0.030 0.000 1.048 19 K CA 1.429 57.734 56.287 0.029 0.000 0.929 19 K CB -0.176 32.330 32.500 0.011 0.000 0.713 19 K HN 0.258 nan 8.250 nan 0.000 0.439 20 A N 1.332 124.166 122.820 0.023 0.000 1.883 20 A HA -0.183 4.140 4.320 0.005 0.000 0.217 20 A C 1.989 179.589 177.584 0.028 0.000 1.186 20 A CA 1.429 53.477 52.037 0.019 0.000 0.624 20 A CB -0.430 18.576 19.000 0.012 0.000 0.822 20 A HN 0.176 nan 8.150 nan 0.000 0.444 21 I N -0.230 120.368 120.570 0.046 0.000 2.353 21 I HA -0.108 4.065 4.170 0.005 0.000 0.248 21 I C 2.888 179.043 176.117 0.063 0.000 1.119 21 I CA 0.956 62.287 61.300 0.051 0.000 1.417 21 I CB -1.483 36.571 38.000 0.090 0.000 1.078 21 I HN 0.346 nan 8.210 nan 0.000 0.421 22 A N 0.736 123.605 122.820 0.082 0.000 1.940 22 A HA -0.206 4.117 4.320 0.005 0.000 0.219 22 A C 2.491 180.107 177.584 0.054 0.000 1.176 22 A CA 2.295 54.381 52.037 0.083 0.000 0.631 22 A CB -0.742 18.307 19.000 0.081 0.000 0.814 22 A HN 0.536 nan 8.150 nan 0.000 0.446 23 S N -0.768 114.955 115.700 0.038 0.000 2.371 23 S HA 0.025 4.498 4.470 0.005 0.000 0.224 23 S C 1.074 175.686 174.600 0.018 0.000 1.029 23 S CA 0.724 58.939 58.200 0.025 0.000 0.978 23 S CB -0.478 62.733 63.200 0.018 0.000 0.833 23 S HN 0.536 nan 8.310 nan 0.000 0.466 24 M N 3.962 123.571 119.600 0.015 0.000 2.364 24 M HA 0.204 4.687 4.480 0.005 0.000 0.342 24 M C -2.668 173.632 176.300 0.000 0.000 1.601 24 M CA -2.201 53.101 55.300 0.003 0.000 1.156 24 M CB 0.461 33.058 32.600 -0.005 0.000 1.912 24 M HN -0.009 nan 8.290 nan 0.000 0.460 25 P HA -0.006 nan 4.420 nan 0.000 0.269 25 P C 0.660 177.950 177.300 -0.017 0.000 1.215 25 P CA -0.174 62.925 63.100 -0.003 0.000 0.780 25 P CB 0.498 32.197 31.700 -0.002 0.000 0.898 26 L N 1.002 122.213 121.223 -0.021 0.000 2.051 26 L HA -0.270 4.073 4.340 0.005 0.000 0.214 26 L C 2.022 178.866 176.870 -0.043 0.000 1.076 26 L CA 1.957 56.773 54.840 -0.040 0.000 0.758 26 L CB -0.807 41.229 42.059 -0.037 0.000 0.890 26 L HN 0.389 nan 8.230 nan 0.000 0.433 27 R N -0.573 119.909 120.500 -0.030 0.000 2.235 27 R HA -0.093 4.250 4.340 0.005 0.000 0.213 27 R C 2.064 178.348 176.300 -0.027 0.000 1.059 27 R CA 0.440 56.523 56.100 -0.029 0.000 0.997 27 R CB -0.269 30.020 30.300 -0.020 0.000 0.884 27 R HN 0.232 nan 8.270 nan 0.000 0.462 28 E N 1.110 121.295 120.200 -0.025 0.000 2.075 28 E HA 0.021 4.373 4.350 0.005 0.000 0.190 28 E C 1.628 178.210 176.600 -0.030 0.000 0.969 28 E CA 1.032 57.419 56.400 -0.022 0.000 0.815 28 E CB 0.087 29.777 29.700 -0.016 0.000 0.776 28 E HN 0.144 nan 8.360 nan 0.000 0.457 29 R N 0.130 120.606 120.500 -0.040 0.000 2.117 29 R HA -0.122 4.221 4.340 0.005 0.000 0.243 29 R C 2.197 178.463 176.300 -0.057 0.000 1.143 29 R CA 1.719 57.786 56.100 -0.055 0.000 0.968 29 R CB -0.706 29.545 30.300 -0.082 0.000 0.863 29 R HN 0.206 nan 8.270 nan 0.000 0.444 30 V N -0.301 119.578 119.914 -0.058 0.000 3.305 30 V HA -0.026 4.097 4.120 0.005 0.000 0.269 30 V C 0.532 176.605 176.094 -0.035 0.000 1.157 30 V CA 0.836 63.101 62.300 -0.058 0.000 1.157 30 V CB -0.762 31.022 31.823 -0.066 0.000 0.772 30 V HN 0.114 nan 8.190 nan 0.000 0.498 31 K N 1.711 122.095 120.400 -0.027 0.000 2.234 31 K HA 0.278 4.601 4.320 0.005 0.000 0.282 31 K C -0.704 175.890 176.600 -0.011 0.000 1.039 31 K CA -0.525 55.752 56.287 -0.016 0.000 0.928 31 K CB 0.724 33.215 32.500 -0.015 0.000 1.039 31 K HN 0.177 nan 8.250 nan 0.000 0.470 32 D N 2.689 123.086 120.400 -0.005 0.000 2.412 32 D HA -0.044 4.598 4.640 0.005 0.000 0.257 32 D C 1.127 177.426 176.300 -0.002 0.000 1.217 32 D CA 0.104 54.104 54.000 -0.000 0.000 0.897 32 D CB 0.944 41.747 40.800 0.005 0.000 1.132 32 D HN 0.315 nan 8.370 nan 0.000 0.493 33 V N 0.910 120.822 119.914 -0.004 0.000 3.471 33 V HA 0.483 4.606 4.120 0.005 0.000 0.258 33 V C 0.958 177.050 176.094 -0.003 0.000 1.192 33 V CA 0.658 62.955 62.300 -0.005 0.000 1.116 33 V CB 0.020 31.838 31.823 -0.008 0.000 0.792 33 V HN 0.561 nan 8.190 nan 0.000 0.459 34 G N 0.096 108.895 108.800 -0.001 0.000 2.349 34 G HA2 0.469 4.432 3.960 0.005 0.000 0.294 34 G HA3 0.469 4.432 3.960 0.005 0.000 0.294 34 G C -1.544 173.358 174.900 0.003 0.000 1.380 34 G CA -0.372 44.728 45.100 0.000 0.000 0.811 34 G HN 0.263 nan 8.290 nan 0.000 0.519 35 M N 1.683 121.286 119.600 0.004 0.000 2.108 35 M HA 0.668 5.151 4.480 0.005 0.000 0.354 35 M C 0.570 176.873 176.300 0.004 0.000 1.229 35 M CA -0.725 54.580 55.300 0.007 0.000 1.081 35 M CB 0.610 33.215 32.600 0.009 0.000 1.606 35 M HN 0.948 nan 8.290 nan 0.000 0.467 36 G N 3.464 112.268 108.800 0.007 0.000 2.503 36 G HA2 0.240 4.203 3.960 0.005 0.000 0.257 36 G HA3 0.240 4.203 3.960 0.005 0.000 0.257 36 G C 0.468 175.371 174.900 0.005 0.000 1.214 36 G CA -0.658 44.443 45.100 0.001 0.000 0.839 36 G HN 0.793 nan 8.290 nan 0.000 0.559 37 K N 0.683 121.080 120.400 -0.006 0.000 2.286 37 K HA -0.123 4.200 4.320 0.005 0.000 0.203 37 K C 1.972 178.587 176.600 0.025 0.000 1.045 37 K CA 1.637 57.925 56.287 0.001 0.000 0.935 37 K CB -0.111 32.380 32.500 -0.016 0.000 0.737 37 K HN 0.739 nan 8.250 nan 0.000 0.460 38 D N -2.163 118.260 120.400 0.037 0.000 2.289 38 D HA 0.045 4.688 4.640 0.005 0.000 0.207 38 D C 1.174 177.507 176.300 0.054 0.000 0.966 38 D CA 0.948 54.995 54.000 0.079 0.000 0.868 38 D CB -0.087 40.779 40.800 0.109 0.000 0.943 38 D HN 0.181 nan 8.370 nan 0.000 0.514 39 G N -0.329 108.494 108.800 0.037 0.000 2.163 39 G HA2 -0.177 3.785 3.960 0.005 0.000 0.213 39 G HA3 -0.177 3.785 3.960 0.005 0.000 0.213 39 G C 0.341 175.259 174.900 0.029 0.000 0.991 39 G CA 0.271 45.389 45.100 0.030 0.000 0.653 39 G HN 0.816 nan 8.290 nan 0.000 0.518 40 T N -1.143 113.432 114.554 0.034 0.000 2.908 40 T HA 0.774 5.127 4.350 0.005 0.000 0.290 40 T C -2.876 171.842 174.700 0.031 0.000 1.034 40 T CA -1.827 60.294 62.100 0.036 0.000 1.010 40 T CB 3.239 72.135 68.868 0.046 0.000 1.068 40 T HN 0.086 nan 8.240 nan 0.000 0.481 41 P HA 0.108 nan 4.420 nan 0.000 0.264 41 P C -0.277 177.036 177.300 0.022 0.000 1.183 41 P CA -0.010 63.105 63.100 0.024 0.000 0.763 41 P CB 0.055 31.772 31.700 0.028 0.000 0.807 42 T N 4.930 119.490 114.554 0.011 0.000 2.863 42 T HA 0.134 4.487 4.350 0.005 0.000 0.299 42 T C 0.580 175.279 174.700 -0.000 0.000 0.973 42 T CA -0.369 61.732 62.100 0.002 0.000 0.994 42 T CB -0.141 68.723 68.868 -0.007 0.000 0.961 42 T HN 0.194 nan 8.240 nan 0.000 0.552 43 K N 1.671 122.071 120.400 0.000 0.000 2.126 43 K HA 0.426 4.749 4.320 0.005 0.000 0.257 43 K C 1.577 178.169 176.600 -0.015 0.000 1.007 43 K CA -0.434 55.849 56.287 -0.007 0.000 0.928 43 K CB 0.772 33.266 32.500 -0.010 0.000 1.013 43 K HN 0.465 nan 8.250 nan 0.000 0.473 44 A N 1.731 124.540 122.820 -0.018 0.000 1.927 44 A HA -0.268 4.055 4.320 0.005 0.000 0.220 44 A C 2.131 179.702 177.584 -0.021 0.000 1.185 44 A CA 2.659 54.685 52.037 -0.018 0.000 0.639 44 A CB -0.686 18.302 19.000 -0.019 0.000 0.820 44 A HN 0.802 nan 8.150 nan 0.000 0.451 45 A N -0.167 122.635 122.820 -0.030 0.000 1.929 45 A HA -0.116 4.207 4.320 0.005 0.000 0.216 45 A C 1.695 179.265 177.584 -0.023 0.000 1.176 45 A CA 1.494 53.511 52.037 -0.034 0.000 0.628 45 A CB -0.456 18.506 19.000 -0.063 0.000 0.816 45 A HN 0.569 nan 8.150 nan 0.000 0.444 46 D N -0.369 120.018 120.400 -0.021 0.000 2.219 46 D HA -0.161 4.482 4.640 0.005 0.000 0.205 46 D C 2.013 178.303 176.300 -0.017 0.000 0.970 46 D CA 1.452 55.444 54.000 -0.013 0.000 0.851 46 D CB -0.211 40.583 40.800 -0.010 0.000 0.943 46 D HN 0.492 nan 8.370 nan 0.000 0.488 47 R N 1.760 122.249 120.500 -0.017 0.000 2.066 47 R HA -0.135 4.208 4.340 0.005 0.000 0.232 47 R C 2.374 178.664 176.300 -0.016 0.000 1.131 47 R CA 1.709 57.798 56.100 -0.018 0.000 0.955 47 R CB -0.685 29.605 30.300 -0.016 0.000 0.851 47 R HN 0.172 nan 8.270 nan 0.000 0.432 48 V N -0.920 118.987 119.914 -0.012 0.000 2.295 48 V HA -0.058 4.065 4.120 0.005 0.000 0.246 48 V C 2.353 178.443 176.094 -0.006 0.000 1.049 48 V CA 1.618 63.913 62.300 -0.009 0.000 1.024 48 V CB -1.572 30.248 31.823 -0.005 0.000 0.648 48 V HN 0.412 nan 8.190 nan 0.000 0.447 49 A N 0.517 123.337 122.820 -0.001 0.000 1.859 49 A HA -0.326 3.997 4.320 0.005 0.000 0.217 49 A C 2.373 179.953 177.584 -0.007 0.000 1.198 49 A CA 2.453 54.494 52.037 0.007 0.000 0.629 49 A CB -0.872 18.140 19.000 0.021 0.000 0.830 49 A HN 0.702 nan 8.150 nan 0.000 0.446 50 E N -0.647 119.541 120.200 -0.019 0.000 2.150 50 E HA -0.222 4.131 4.350 0.005 0.000 0.193 50 E C 1.319 177.899 176.600 -0.033 0.000 0.985 50 E CA 1.189 57.568 56.400 -0.035 0.000 0.814 50 E CB -0.125 29.545 29.700 -0.050 0.000 0.752 50 E HN 0.559 nan 8.360 nan 0.000 0.466 51 D N 0.505 120.889 120.400 -0.026 0.000 2.087 51 D HA -0.174 4.469 4.640 0.005 0.000 0.192 51 D C 1.887 178.173 176.300 -0.023 0.000 0.993 51 D CA 1.648 55.634 54.000 -0.024 0.000 0.828 51 D CB -0.630 40.158 40.800 -0.019 0.000 0.968 51 D HN 0.284 nan 8.370 nan 0.000 0.448 52 A N 1.194 124.003 122.820 -0.019 0.000 1.884 52 A HA -0.215 4.108 4.320 0.005 0.000 0.219 52 A C 2.326 179.895 177.584 -0.026 0.000 1.197 52 A CA 3.199 55.224 52.037 -0.020 0.000 0.637 52 A CB -1.098 17.892 19.000 -0.017 0.000 0.827 52 A HN 0.274 nan 8.150 nan 0.000 0.450 53 A N -0.516 122.289 122.820 -0.025 0.000 1.851 53 A HA -0.091 4.232 4.320 0.005 0.000 0.216 53 A C 2.146 179.711 177.584 -0.032 0.000 1.195 53 A CA 1.638 53.658 52.037 -0.028 0.000 0.622 53 A CB -0.766 18.218 19.000 -0.026 0.000 0.831 53 A HN 0.506 nan 8.150 nan 0.000 0.444 54 L N -0.732 120.470 121.223 -0.036 0.000 2.353 54 L HA -0.168 4.175 4.340 0.005 0.000 0.220 54 L C 2.474 179.325 176.870 -0.031 0.000 1.133 54 L CA 1.492 56.309 54.840 -0.038 0.000 0.798 54 L CB -0.310 41.724 42.059 -0.041 0.000 0.922 54 L HN 0.630 nan 8.230 nan 0.000 0.445 55 E N 0.729 120.912 120.200 -0.028 0.000 2.122 55 E HA -0.126 4.227 4.350 0.005 0.000 0.190 55 E C 2.053 178.638 176.600 -0.026 0.000 0.977 55 E CA 0.890 57.275 56.400 -0.026 0.000 0.820 55 E CB 0.026 29.711 29.700 -0.024 0.000 0.770 55 E HN 0.406 nan 8.360 nan 0.000 0.462 56 I N 0.276 120.830 120.570 -0.028 0.000 2.333 56 I HA -0.152 4.020 4.170 0.005 0.000 0.246 56 I C 2.294 178.400 176.117 -0.019 0.000 1.106 56 I CA 0.591 61.874 61.300 -0.028 0.000 1.411 56 I CB -0.096 37.882 38.000 -0.037 0.000 1.082 56 I HN 0.185 nan 8.210 nan 0.000 0.420 57 L N 0.370 121.584 121.223 -0.016 0.000 2.027 57 L HA -0.142 4.201 4.340 0.005 0.000 0.206 57 L C 2.273 179.136 176.870 -0.011 0.000 1.074 57 L CA 1.266 56.102 54.840 -0.005 0.000 0.745 57 L CB -0.283 41.761 42.059 -0.026 0.000 0.898 57 L HN 0.195 nan 8.230 nan 0.000 0.433 58 R N 0.390 120.876 120.500 -0.023 0.000 2.328 58 R HA -0.051 4.292 4.340 0.005 0.000 0.200 58 R C 1.158 177.446 176.300 -0.021 0.000 0.983 58 R CA 0.377 56.461 56.100 -0.026 0.000 1.062 58 R CB -0.276 30.006 30.300 -0.031 0.000 0.956 58 R HN 0.409 nan 8.270 nan 0.000 0.479 59 K N 0.645 121.035 120.400 -0.017 0.000 2.437 59 K HA 0.064 4.387 4.320 0.005 0.000 0.198 59 K C 0.066 176.659 176.600 -0.012 0.000 1.024 59 K CA 0.244 56.521 56.287 -0.017 0.000 1.148 59 K CB 0.462 32.950 32.500 -0.019 0.000 0.860 59 K HN 0.017 nan 8.250 nan 0.000 0.515 60 E N 0.730 120.927 120.200 -0.005 0.000 2.235 60 E HA 0.240 4.593 4.350 0.005 0.000 0.265 60 E C -0.508 176.092 176.600 -0.000 0.000 0.940 60 E CA -0.749 55.657 56.400 0.009 0.000 0.819 60 E CB 1.287 31.012 29.700 0.042 0.000 1.206 60 E HN -0.046 nan 8.360 nan 0.000 0.409 61 R N 0.787 121.291 120.500 0.008 0.000 3.266 61 R HA 0.226 4.568 4.340 0.005 0.000 0.224 61 R C -0.201 176.087 176.300 -0.019 0.000 1.525 61 R CA -0.204 55.890 56.100 -0.010 0.000 1.364 61 R CB -0.264 30.034 30.300 -0.003 0.000 1.276 61 R HN 0.212 nan 8.270 nan 0.000 0.660 62 V N -2.138 117.743 119.914 -0.055 0.000 2.876 62 V HA 0.510 4.633 4.120 0.005 0.000 0.312 62 V C -0.039 175.927 176.094 -0.213 0.000 1.085 62 V CA -0.866 61.368 62.300 -0.111 0.000 0.945 62 V CB 2.317 34.112 31.823 -0.046 0.000 1.017 62 V HN 0.167 nan 8.190 nan 0.000 0.428 63 T N 3.601 117.901 114.554 -0.424 0.000 2.727 63 T HA 0.552 4.905 4.350 0.005 0.000 0.298 63 T C -0.127 174.437 174.700 -0.227 0.000 0.942 63 T CA -0.071 61.765 62.100 -0.440 0.000 0.997 63 T CB 0.759 69.083 68.868 -0.906 0.000 0.917 63 T HN 0.686 nan 8.240 nan 0.000 0.487 64 V N 4.862 124.715 119.914 -0.103 0.000 2.481 64 V HA 0.475 4.598 4.120 0.005 0.000 0.286 64 V C 0.293 176.397 176.094 0.018 0.000 1.042 64 V CA -0.850 61.423 62.300 -0.045 0.000 0.928 64 V CB 1.636 33.411 31.823 -0.080 0.000 0.986 64 V HN 0.732 nan 8.190 nan 0.000 0.462 65 V N 1.402 121.352 119.914 0.059 0.000 2.293 65 V HA 0.728 4.851 4.120 0.005 0.000 0.275 65 V C -0.182 175.856 176.094 -0.093 0.000 1.021 65 V CA -0.121 62.213 62.300 0.057 0.000 0.815 65 V CB 0.928 32.865 31.823 0.190 0.000 1.025 65 V HN 0.911 nan 8.190 nan 0.000 0.448 66 T N 1.724 116.162 114.554 -0.193 0.000 2.912 66 T HA 0.392 4.745 4.350 0.005 0.000 0.288 66 T C 0.774 175.130 174.700 -0.574 0.000 1.030 66 T CA 0.148 62.030 62.100 -0.364 0.000 1.020 66 T CB 2.126 70.864 68.868 -0.217 0.000 1.056 66 T HN 0.884 nan 8.240 nan 0.000 0.480 67 E N 1.076 120.762 120.200 -0.857 0.000 2.035 67 E HA -0.212 4.141 4.350 0.005 0.000 0.204 67 E C 1.507 177.922 176.600 -0.307 0.000 1.025 67 E CA 2.111 58.043 56.400 -0.780 0.000 0.835 67 E CB 0.123 29.578 29.700 -0.409 0.000 0.764 67 E HN 0.713 nan 8.360 nan 0.000 0.457 68 E N -0.221 119.863 120.200 -0.193 0.000 2.076 68 E HA -0.030 4.323 4.350 0.005 0.000 0.190 68 E C 2.021 178.572 176.600 -0.083 0.000 0.979 68 E CA 0.710 57.051 56.400 -0.098 0.000 0.807 68 E CB -0.130 29.529 29.700 -0.068 0.000 0.761 68 E HN 0.043 nan 8.360 nan 0.000 0.454 69 S N -0.081 115.561 115.700 -0.097 0.000 2.577 69 S HA 0.351 4.824 4.470 0.005 0.000 0.219 69 S C 0.834 175.400 174.600 -0.057 0.000 0.962 69 S CA 0.373 58.534 58.200 -0.065 0.000 0.921 69 S CB 0.434 63.598 63.200 -0.059 0.000 0.789 69 S HN 0.534 nan 8.310 nan 0.000 0.497 70 G N 1.083 109.840 108.800 -0.071 0.000 2.542 70 G HA2 -0.233 3.730 3.960 0.005 0.000 0.235 70 G HA3 -0.233 3.730 3.960 0.005 0.000 0.235 70 G C -0.506 174.386 174.900 -0.014 0.000 1.286 70 G CA -0.480 44.603 45.100 -0.029 0.000 0.904 70 G HN 0.353 nan 8.290 nan 0.000 0.577 71 V N 1.460 121.386 119.914 0.019 0.000 2.385 71 V HA 0.588 4.711 4.120 0.005 0.000 0.269 71 V C 0.703 176.804 176.094 0.012 0.000 1.043 71 V CA -0.171 62.153 62.300 0.039 0.000 0.906 71 V CB 0.863 32.734 31.823 0.079 0.000 0.995 71 V HN 0.617 nan 8.190 nan 0.000 0.467 72 L N 4.758 125.977 121.223 -0.007 0.000 2.365 72 L HA 0.852 5.195 4.340 0.005 0.000 0.273 72 L C 0.744 177.587 176.870 -0.046 0.000 1.000 72 L CA -0.171 54.653 54.840 -0.027 0.000 0.819 72 L CB 1.684 43.720 42.059 -0.038 0.000 1.284 72 L HN 0.891 nan 8.230 nan 0.000 0.418 73 G N 2.546 111.320 108.800 -0.043 0.000 2.741 73 G HA2 -0.199 3.764 3.960 0.005 0.000 0.222 73 G HA3 -0.199 3.764 3.960 0.005 0.000 0.222 73 G C 0.020 174.872 174.900 -0.079 0.000 1.364 73 G CA 0.239 45.303 45.100 -0.061 0.000 0.866 73 G HN 0.888 nan 8.290 nan 0.000 0.555 74 E N -1.025 119.114 120.200 -0.102 0.000 2.744 74 E HA 0.337 4.690 4.350 0.005 0.000 0.210 74 E C 1.058 177.568 176.600 -0.150 0.000 0.950 74 E CA 0.120 56.455 56.400 -0.108 0.000 1.282 74 E CB 0.230 29.900 29.700 -0.049 0.000 1.123 74 E HN 1.224 nan 8.360 nan 0.000 0.544 75 G N 1.269 109.965 108.800 -0.174 0.000 2.699 75 G HA2 0.008 3.971 3.960 0.005 0.000 0.246 75 G HA3 0.008 3.971 3.960 0.005 0.000 0.246 75 G C -0.145 174.602 174.900 -0.254 0.000 1.219 75 G CA -0.051 44.957 45.100 -0.154 0.000 0.866 75 G HN -0.026 nan 8.290 nan 0.000 0.572 76 D N -1.393 118.932 120.400 -0.125 0.000 2.368 76 D HA 0.181 4.824 4.640 0.005 0.000 0.218 76 D C 0.344 176.669 176.300 0.043 0.000 1.112 76 D CA -0.024 53.940 54.000 -0.060 0.000 0.834 76 D CB 0.571 41.405 40.800 0.057 0.000 0.953 76 D HN 0.080 nan 8.370 nan 0.000 0.505 77 V N 1.565 121.473 119.914 -0.009 0.000 2.370 77 V HA 0.302 4.425 4.120 0.005 0.000 0.279 77 V C -0.435 175.638 176.094 -0.035 0.000 1.029 77 V CA -0.645 61.747 62.300 0.153 0.000 0.870 77 V CB 0.829 32.822 31.823 0.284 0.000 0.984 77 V HN -0.036 nan 8.190 nan 0.000 0.451 78 F N 4.288 124.228 119.950 -0.016 0.000 2.394 78 F HA 0.525 5.055 4.527 0.005 0.000 0.340 78 F C 0.270 176.058 175.800 -0.020 0.000 1.105 78 F CA -0.556 57.408 58.000 -0.059 0.000 1.124 78 F CB 1.597 40.418 39.000 -0.298 0.000 1.145 78 F HN 0.147 nan 8.300 nan 0.000 0.505 79 V N 3.201 123.155 119.914 0.067 0.000 2.334 79 V HA 0.580 4.703 4.120 0.005 0.000 0.281 79 V C -0.011 176.070 176.094 -0.021 0.000 1.016 79 V CA -1.132 61.026 62.300 -0.237 0.000 0.832 79 V CB 1.069 32.564 31.823 -0.547 0.000 0.999 79 V HN 0.876 nan 8.190 nan 0.000 0.439 80 A N 5.942 128.746 122.820 -0.027 0.000 2.343 80 A HA 0.659 4.982 4.320 0.005 0.000 0.305 80 A C -0.637 176.899 177.584 -0.080 0.000 1.308 80 A CA -0.156 51.813 52.037 -0.112 0.000 0.949 80 A CB 0.070 18.835 19.000 -0.391 0.000 1.148 80 A HN 0.802 nan 8.150 nan 0.000 0.545 81 L N 2.546 123.726 121.223 -0.072 0.000 2.307 81 L HA 0.580 4.923 4.340 0.005 0.000 0.284 81 L C -0.901 175.915 176.870 -0.090 0.000 1.023 81 L CA -0.168 54.619 54.840 -0.088 0.000 0.810 81 L CB 1.635 43.616 42.059 -0.130 0.000 1.231 81 L HN 0.565 nan 8.230 nan 0.000 0.423 82 D N 6.404 126.811 120.400 0.013 0.000 2.462 82 D HA 0.398 5.041 4.640 0.005 0.000 0.245 82 D C -2.172 174.148 176.300 0.033 0.000 1.122 82 D CA -1.594 52.430 54.000 0.041 0.000 0.864 82 D CB 2.456 43.352 40.800 0.160 0.000 1.098 82 D HN 0.356 nan 8.370 nan 0.000 0.541 83 P HA 0.084 nan 4.420 nan 0.000 0.236 83 P C 0.233 177.567 177.300 0.057 0.000 1.177 83 P CA 0.174 63.282 63.100 0.014 0.000 0.773 83 P CB 0.420 32.106 31.700 -0.023 0.000 0.878 84 L N -0.819 120.446 121.223 0.071 0.000 2.511 84 L HA 0.351 4.694 4.340 0.005 0.000 0.247 84 L C -1.583 175.356 176.870 0.115 0.000 1.180 84 L CA -0.533 54.373 54.840 0.109 0.000 0.919 84 L CB 0.104 42.209 42.059 0.076 0.000 1.095 84 L HN -0.364 nan 8.230 nan 0.000 0.534 85 D N 2.305 122.781 120.400 0.127 0.000 2.350 85 D HA 0.592 5.235 4.640 0.005 0.000 0.249 85 D C 1.248 177.646 176.300 0.164 0.000 1.119 85 D CA 1.739 55.810 54.000 0.118 0.000 0.886 85 D CB 1.213 42.060 40.800 0.078 0.000 1.195 85 D HN 0.906 nan 8.370 nan 0.000 0.437 86 G N 2.247 111.149 108.800 0.170 0.000 2.130 86 G HA2 -0.291 3.672 3.960 0.005 0.000 0.216 86 G HA3 -0.291 3.672 3.960 0.005 0.000 0.216 86 G C 1.173 176.187 174.900 0.191 0.000 0.999 86 G CA 0.431 45.676 45.100 0.242 0.000 0.686 86 G HN 0.569 nan 8.290 nan 0.000 0.515 87 T N 0.281 114.910 114.554 0.126 0.000 2.597 87 T HA -0.245 4.108 4.350 0.005 0.000 0.267 87 T C 1.903 176.642 174.700 0.064 0.000 1.053 87 T CA 1.937 64.065 62.100 0.047 0.000 1.165 87 T CB -0.329 68.578 68.868 0.064 0.000 0.863 87 T HN 0.639 nan 8.240 nan 0.000 0.427 88 F N 2.681 122.641 119.950 0.017 0.000 2.147 88 F HA -0.233 4.296 4.527 0.004 0.000 0.301 88 F C 2.058 177.876 175.800 0.030 0.000 1.084 88 F CA 1.390 59.408 58.000 0.029 0.000 1.268 88 F CB -0.311 38.728 39.000 0.065 0.000 1.009 88 F HN 0.070 nan 8.300 nan 0.000 0.486 89 N N 0.365 119.224 118.700 0.265 0.000 2.216 89 N HA -0.048 4.695 4.740 0.005 0.000 0.183 89 N C 1.937 177.457 175.510 0.015 0.000 1.017 89 N CA 1.286 54.469 53.050 0.222 0.000 0.861 89 N CB -0.694 38.024 38.487 0.384 0.000 0.986 89 N HN 0.409 nan 8.380 nan 0.000 0.428 90 A N 0.400 123.047 122.820 -0.289 0.000 1.929 90 A HA -0.089 4.234 4.320 0.005 0.000 0.216 90 A C 2.212 179.592 177.584 -0.339 0.000 1.176 90 A CA 1.943 53.529 52.037 -0.751 0.000 0.628 90 A CB -1.120 17.024 19.000 -1.427 0.000 0.816 90 A HN 0.459 nan 8.150 nan 0.000 0.444 91 T N -1.404 112.997 114.554 -0.255 0.000 2.977 91 T HA -0.119 4.234 4.350 0.005 0.000 0.271 91 T C 1.308 175.901 174.700 -0.179 0.000 1.105 91 T CA 1.320 63.302 62.100 -0.197 0.000 1.116 91 T CB -0.364 68.391 68.868 -0.189 0.000 0.878 91 T HN 0.635 nan 8.240 nan 0.000 0.509 92 R N 0.718 121.108 120.500 -0.184 0.000 2.577 92 R HA 0.498 4.841 4.340 0.005 0.000 0.344 92 R C 1.318 177.596 176.300 -0.036 0.000 1.037 92 R CA -0.017 56.005 56.100 -0.130 0.000 1.102 92 R CB 0.128 30.314 30.300 -0.190 0.000 1.313 92 R HN 0.353 nan 8.270 nan 0.000 0.561 93 G N 2.011 110.809 108.800 -0.003 0.000 2.221 93 G HA2 -0.279 3.684 3.960 0.005 0.000 0.265 93 G HA3 -0.279 3.684 3.960 0.005 0.000 0.265 93 G C -0.021 174.963 174.900 0.141 0.000 1.041 93 G CA -0.024 45.123 45.100 0.078 0.000 0.807 93 G HN 0.335 nan 8.290 nan 0.000 0.502 94 I N 1.248 121.933 120.570 0.191 0.000 2.321 94 I HA 0.286 4.459 4.170 0.005 0.000 0.291 94 I C -1.423 174.896 176.117 0.336 0.000 0.998 94 I CA -2.593 58.847 61.300 0.233 0.000 1.227 94 I CB 1.815 39.951 38.000 0.226 0.000 1.368 94 I HN -0.126 nan 8.210 nan 0.000 0.466 95 P HA 0.055 nan 4.420 nan 0.000 0.261 95 P C -0.546 176.729 177.300 -0.041 0.000 1.650 95 P CA 0.261 63.399 63.100 0.063 0.000 0.846 95 P CB -0.343 31.376 31.700 0.033 0.000 1.758 96 V N 2.139 122.114 119.914 0.101 0.000 2.398 96 V HA 0.461 4.584 4.120 0.005 0.000 0.282 96 V C -0.767 175.442 176.094 0.191 0.000 1.014 96 V CA -0.714 61.623 62.300 0.062 0.000 0.838 96 V CB 0.297 32.229 31.823 0.181 0.000 1.018 96 V HN 0.283 nan 8.190 nan 0.000 0.432 97 Y N 1.557 121.896 120.300 0.065 0.000 2.522 97 Y HA 0.799 5.352 4.550 0.005 0.000 0.326 97 Y C -0.793 175.145 175.900 0.063 0.000 1.198 97 Y CA -0.845 57.294 58.100 0.066 0.000 1.112 97 Y CB 0.896 39.409 38.460 0.088 0.000 1.342 97 Y HN 0.281 nan 8.280 nan 0.000 0.460 98 S N 0.812 116.630 115.700 0.198 0.000 2.638 98 S HA 0.668 5.141 4.470 0.005 0.000 0.274 98 S C -1.761 172.951 174.600 0.187 0.000 1.157 98 S CA -0.925 57.368 58.200 0.155 0.000 0.826 98 S CB 2.255 65.485 63.200 0.049 0.000 1.139 98 S HN 0.931 nan 8.310 nan 0.000 0.474 99 V N 2.259 122.304 119.914 0.217 0.000 2.370 99 V HA 0.758 4.880 4.120 0.005 0.000 0.279 99 V C -0.334 175.892 176.094 0.220 0.000 1.029 99 V CA -0.026 62.392 62.300 0.197 0.000 0.870 99 V CB 1.195 33.134 31.823 0.194 0.000 0.984 99 V HN 0.849 nan 8.190 nan 0.000 0.451 100 S N 7.072 122.870 115.700 0.163 0.000 2.482 100 S HA 0.834 5.307 4.470 0.005 0.000 0.303 100 S C -1.175 173.521 174.600 0.160 0.000 1.091 100 S CA -0.626 57.670 58.200 0.160 0.000 1.057 100 S CB 1.179 64.421 63.200 0.070 0.000 1.031 100 S HN 0.670 nan 8.310 nan 0.000 0.485 101 L N 3.535 124.900 121.223 0.237 0.000 2.408 101 L HA 0.673 5.015 4.340 0.005 0.000 0.268 101 L C -0.931 176.043 176.870 0.173 0.000 0.986 101 L CA -0.655 54.285 54.840 0.167 0.000 0.820 101 L CB 2.125 44.355 42.059 0.284 0.000 1.303 101 L HN 0.779 nan 8.230 nan 0.000 0.411 102 C N 3.293 122.581 119.300 -0.020 0.000 2.381 102 C HA 0.677 5.140 4.460 0.005 0.000 0.328 102 C C -0.843 174.093 174.990 -0.091 0.000 1.190 102 C CA -0.651 58.367 59.018 0.001 0.000 1.369 102 C CB -0.036 27.685 27.740 -0.030 0.000 2.029 102 C HN 0.576 nan 8.230 nan 0.000 0.448 103 F N 3.915 123.703 119.950 -0.270 0.000 2.408 103 F HA 0.633 5.162 4.527 0.005 0.000 0.344 103 F C 0.707 176.203 175.800 -0.508 0.000 1.112 103 F CA 0.022 57.763 58.000 -0.431 0.000 1.096 103 F CB 1.781 40.232 39.000 -0.915 0.000 1.129 103 F HN 0.547 nan 8.300 nan 0.000 0.486 104 S N 1.996 117.704 115.700 0.013 0.000 2.548 104 S HA 0.417 4.890 4.470 0.005 0.000 0.286 104 S C -0.305 174.396 174.600 0.168 0.000 1.098 104 S CA -0.505 57.714 58.200 0.031 0.000 0.930 104 S CB 0.586 63.651 63.200 -0.225 0.000 1.070 104 S HN 0.460 nan 8.310 nan 0.000 0.480 105 Y N 2.517 123.017 120.300 0.333 0.000 2.477 105 Y HA 0.281 4.834 4.550 0.005 0.000 0.303 105 Y C 1.347 177.315 175.900 0.114 0.000 1.202 105 Y CA 0.294 58.510 58.100 0.193 0.000 1.282 105 Y CB -0.353 38.149 38.460 0.071 0.000 1.071 105 Y HN 0.670 nan 8.280 nan 0.000 0.510 106 S N -1.885 113.883 115.700 0.114 0.000 2.688 106 S HA 0.225 4.698 4.470 0.005 0.000 0.275 106 S C -0.375 173.799 174.600 -0.709 0.000 1.175 106 S CA -0.669 57.471 58.200 -0.099 0.000 0.818 106 S CB 1.177 64.320 63.200 -0.095 0.000 1.157 106 S HN 0.115 nan 8.310 nan 0.000 0.482 107 D N 0.250 119.950 120.400 -1.167 0.000 2.395 107 D HA 0.195 4.838 4.640 0.005 0.000 0.250 107 D C -0.093 175.744 176.300 -0.772 0.000 1.203 107 D CA 0.112 53.177 54.000 -1.558 0.000 0.872 107 D CB -0.356 39.652 40.800 -1.320 0.000 0.941 107 D HN 0.408 nan 8.370 nan 0.000 0.504 108 K N 0.215 120.268 120.400 -0.578 0.000 2.427 108 K HA 0.165 4.487 4.320 0.005 0.000 0.252 108 K C 0.305 176.915 176.600 0.017 0.000 0.931 108 K CA -0.966 55.236 56.287 -0.143 0.000 0.793 108 K CB 2.528 34.980 32.500 -0.079 0.000 1.211 108 K HN -0.107 nan 8.250 nan 0.000 0.426 109 L N 4.446 125.843 121.223 0.291 0.000 2.187 109 L HA -0.180 4.163 4.340 0.005 0.000 0.213 109 L C 1.880 178.875 176.870 0.209 0.000 1.100 109 L CA 2.006 57.047 54.840 0.335 0.000 0.765 109 L CB -0.453 41.744 42.059 0.231 0.000 0.904 109 L HN 0.642 nan 8.230 nan 0.000 0.437 110 K N -2.153 118.333 120.400 0.143 0.000 2.439 110 K HA -0.049 4.274 4.320 0.005 0.000 0.197 110 K C 0.464 177.155 176.600 0.152 0.000 1.041 110 K CA 1.253 57.621 56.287 0.136 0.000 0.970 110 K CB -0.192 32.365 32.500 0.094 0.000 0.773 110 K HN 0.292 nan 8.250 nan 0.000 0.479 111 D N 1.337 121.816 120.400 0.133 0.000 2.424 111 D HA 0.145 4.788 4.640 0.005 0.000 0.220 111 D C -0.310 176.110 176.300 0.200 0.000 1.150 111 D CA -0.062 54.041 54.000 0.172 0.000 0.831 111 D CB 0.823 41.700 40.800 0.129 0.000 0.981 111 D HN 0.347 nan 8.370 nan 0.000 0.500 112 A N 0.646 123.562 122.820 0.161 0.000 2.511 112 A HA 0.235 4.558 4.320 0.005 0.000 0.242 112 A C 0.600 178.187 177.584 0.005 0.000 1.069 112 A CA -0.019 52.013 52.037 -0.007 0.000 0.763 112 A CB -0.195 18.743 19.000 -0.103 0.000 1.001 112 A HN 0.292 nan 8.150 nan 0.000 0.498 113 F N 0.106 119.894 119.950 -0.270 0.000 2.752 113 F HA 0.628 5.158 4.527 0.005 0.000 0.310 113 F C -0.160 175.584 175.800 -0.092 0.000 1.097 113 F CA -0.743 57.211 58.000 -0.076 0.000 1.238 113 F CB 0.356 39.330 39.000 -0.042 0.000 1.061 113 F HN 0.368 nan 8.300 nan 0.000 0.591 114 F N 1.069 120.420 119.950 -0.998 0.000 2.608 114 F HA 0.748 5.278 4.527 0.005 0.000 0.309 114 F C -0.451 175.063 175.800 -0.476 0.000 1.103 114 F CA -1.075 56.595 58.000 -0.549 0.000 0.954 114 F CB 2.029 40.712 39.000 -0.527 0.000 1.267 114 F HN 0.080 nan 8.300 nan 0.000 0.444 115 G N 3.142 111.643 108.800 -0.497 0.000 2.591 115 G HA2 0.554 4.517 3.960 0.005 0.000 0.306 115 G HA3 0.554 4.517 3.960 0.005 0.000 0.306 115 G C -2.735 172.189 174.900 0.040 0.000 1.334 115 G CA -0.716 44.366 45.100 -0.030 0.000 0.981 115 G HN 0.714 nan 8.290 nan 0.000 0.491 116 Y N 1.181 121.550 120.300 0.114 0.000 2.442 116 Y HA 0.556 5.109 4.550 0.006 0.000 0.330 116 Y C -1.323 174.699 175.900 0.204 0.000 1.100 116 Y CA -0.762 57.473 58.100 0.226 0.000 1.034 116 Y CB 2.327 41.019 38.460 0.387 0.000 1.285 116 Y HN 0.520 nan 8.280 nan 0.000 0.440 117 V N 6.921 126.707 119.914 -0.215 0.000 2.509 117 V HA 0.236 4.359 4.120 0.005 0.000 0.289 117 V C -1.532 174.507 176.094 -0.092 0.000 1.026 117 V CA -0.852 61.404 62.300 -0.073 0.000 0.872 117 V CB 1.373 33.123 31.823 -0.122 0.000 1.017 117 V HN 0.700 nan 8.190 nan 0.000 0.436 118 Y N 3.816 124.060 120.300 -0.093 0.000 2.331 118 Y HA 0.415 4.968 4.550 0.006 0.000 0.338 118 Y C 0.723 176.642 175.900 0.032 0.000 0.976 118 Y CA -0.304 57.786 58.100 -0.016 0.000 1.137 118 Y CB 1.317 39.878 38.460 0.169 0.000 1.172 118 Y HN 0.755 nan 8.280 nan 0.000 0.478 119 N N 6.138 124.739 118.700 -0.165 0.000 2.406 119 N HA 0.040 4.783 4.740 0.005 0.000 0.269 119 N C 0.656 176.116 175.510 -0.084 0.000 1.210 119 N CA -0.024 52.940 53.050 -0.143 0.000 0.966 119 N CB 0.413 38.798 38.487 -0.170 0.000 1.293 119 N HN 0.856 nan 8.380 nan 0.000 0.491 120 L N 2.908 124.166 121.223 0.057 0.000 2.191 120 L HA -0.151 4.192 4.340 0.005 0.000 0.212 120 L C 2.314 179.153 176.870 -0.052 0.000 1.103 120 L CA 0.924 55.863 54.840 0.165 0.000 0.769 120 L CB -0.259 41.971 42.059 0.285 0.000 0.908 120 L HN 0.633 nan 8.230 nan 0.000 0.438 121 A N -0.114 122.451 122.820 -0.426 0.000 1.840 121 A HA -0.160 4.163 4.320 0.005 0.000 0.214 121 A C 2.324 179.833 177.584 -0.126 0.000 1.198 121 A CA 2.007 53.826 52.037 -0.363 0.000 0.608 121 A CB -0.797 17.874 19.000 -0.548 0.000 0.839 121 A HN 0.434 nan 8.150 nan 0.000 0.443 122 T N -4.603 109.869 114.554 -0.137 0.000 3.086 122 T HA 0.417 4.770 4.350 0.005 0.000 0.250 122 T C 1.277 175.910 174.700 -0.113 0.000 1.074 122 T CA 1.078 63.123 62.100 -0.091 0.000 0.988 122 T CB 0.206 69.022 68.868 -0.085 0.000 0.988 122 T HN 1.767 nan 8.240 nan 0.000 0.530 123 G N 1.583 110.287 108.800 -0.160 0.000 2.160 123 G HA2 -0.205 3.758 3.960 0.005 0.000 0.251 123 G HA3 -0.205 3.758 3.960 0.005 0.000 0.251 123 G C -0.385 174.171 174.900 -0.574 0.000 1.008 123 G CA -0.005 44.933 45.100 -0.270 0.000 0.724 123 G HN 0.572 nan 8.290 nan 0.000 0.514 124 D N 0.888 120.967 120.400 -0.535 0.000 2.339 124 D HA 0.320 4.963 4.640 0.005 0.000 0.256 124 D C 0.450 176.336 176.300 -0.689 0.000 1.214 124 D CA 0.309 54.009 54.000 -0.500 0.000 0.877 124 D CB 0.924 41.540 40.800 -0.307 0.000 1.111 124 D HN 0.566 nan 8.370 nan 0.000 0.478 125 E N 3.300 123.143 120.200 -0.595 0.000 2.156 125 E HA 0.231 4.584 4.350 0.005 0.000 0.279 125 E C -1.124 175.237 176.600 -0.399 0.000 0.965 125 E CA -0.576 55.582 56.400 -0.403 0.000 0.789 125 E CB 0.670 30.346 29.700 -0.040 0.000 1.098 125 E HN 0.280 nan 8.360 nan 0.000 0.397 126 Y N 3.026 123.193 120.300 -0.223 0.000 2.524 126 Y HA 0.504 5.056 4.550 0.004 0.000 0.344 126 Y C -0.516 175.351 175.900 -0.056 0.000 1.012 126 Y CA -0.787 57.239 58.100 -0.123 0.000 1.068 126 Y CB 1.514 39.878 38.460 -0.159 0.000 1.249 126 Y HN 0.498 nan 8.280 nan 0.000 0.468 127 Y N -1.054 119.292 120.300 0.077 0.000 2.732 127 Y HA 0.834 5.387 4.550 0.005 0.000 0.342 127 Y C -2.000 173.934 175.900 0.056 0.000 1.203 127 Y CA -1.760 56.344 58.100 0.007 0.000 1.092 127 Y CB 0.569 39.081 38.460 0.087 0.000 1.345 127 Y HN 0.826 nan 8.280 nan 0.000 0.458 128 A N 1.920 124.707 122.820 -0.055 0.000 2.435 128 A HA 0.858 5.181 4.320 0.005 0.000 0.304 128 A C -1.496 176.204 177.584 0.194 0.000 1.064 128 A CA 0.062 52.067 52.037 -0.053 0.000 0.727 128 A CB 1.524 20.413 19.000 -0.185 0.000 1.284 128 A HN 1.049 nan 8.150 nan 0.000 0.415 129 D N -0.757 119.818 120.400 0.292 0.000 3.076 129 D HA 0.348 4.991 4.640 0.005 0.000 0.301 129 D C 0.902 177.406 176.300 0.341 0.000 1.260 129 D CA 0.435 54.722 54.000 0.479 0.000 1.027 129 D CB -0.138 41.056 40.800 0.656 0.000 1.370 129 D HN 0.482 nan 8.370 nan 0.000 0.602 130 S N -1.266 114.643 115.700 0.348 0.000 2.603 130 S HA -0.048 4.425 4.470 0.005 0.000 0.229 130 S C 1.444 176.148 174.600 0.174 0.000 0.972 130 S CA 1.011 59.355 58.200 0.239 0.000 0.935 130 S CB -0.774 62.568 63.200 0.236 0.000 0.769 130 S HN 0.576 nan 8.310 nan 0.000 0.536 131 S N -0.008 115.820 115.700 0.214 0.000 2.512 131 S HA 0.586 5.059 4.470 0.005 0.000 0.216 131 S C 0.844 175.509 174.600 0.110 0.000 1.006 131 S CA 0.256 58.569 58.200 0.187 0.000 0.915 131 S CB 0.165 63.525 63.200 0.267 0.000 0.824 131 S HN 1.344 nan 8.310 nan 0.000 0.497 132 G N 0.160 108.982 108.800 0.036 0.000 2.351 132 G HA2 0.437 4.400 3.960 0.005 0.000 0.353 132 G HA3 0.437 4.400 3.960 0.005 0.000 0.353 132 G C -0.816 173.794 174.900 -0.482 0.000 1.358 132 G CA -0.517 44.429 45.100 -0.256 0.000 0.995 132 G HN 0.965 nan 8.290 nan 0.000 0.611 133 A N -0.469 121.980 122.820 -0.619 0.000 2.303 133 A HA 0.938 5.261 4.320 0.005 0.000 0.317 133 A C -0.984 176.100 177.584 -0.833 0.000 1.149 133 A CA -0.360 51.345 52.037 -0.553 0.000 0.822 133 A CB 0.726 19.516 19.000 -0.350 0.000 1.131 133 A HN 1.283 nan 8.150 nan 0.000 0.493 134 Y N -0.034 120.054 120.300 -0.353 0.000 2.553 134 Y HA 0.693 5.246 4.550 0.005 0.000 0.347 134 Y C 0.210 175.996 175.900 -0.190 0.000 1.019 134 Y CA -0.786 57.137 58.100 -0.295 0.000 1.032 134 Y CB 1.972 40.160 38.460 -0.453 0.000 1.284 134 Y HN 0.699 nan 8.280 nan 0.000 0.466 135 R N 2.391 122.880 120.500 -0.018 0.000 2.502 135 R HA 0.287 4.630 4.340 0.005 0.000 0.298 135 R C -0.987 175.226 176.300 -0.144 0.000 1.018 135 R CA -0.440 55.527 56.100 -0.222 0.000 0.899 135 R CB 0.619 30.749 30.300 -0.283 0.000 1.181 135 R HN 0.985 nan 8.270 nan 0.000 0.444 136 N N 2.874 121.479 118.700 -0.159 0.000 2.727 136 N HA -0.222 4.521 4.740 0.005 0.000 0.249 136 N C 0.652 176.167 175.510 0.008 0.000 1.048 136 N CA 1.729 54.733 53.050 -0.077 0.000 0.714 136 N CB -1.079 37.338 38.487 -0.117 0.000 0.959 136 N HN 1.096 nan 8.380 nan 0.000 0.544 137 G N -1.434 107.409 108.800 0.072 0.000 2.176 137 G HA2 -0.318 3.645 3.960 0.005 0.000 0.253 137 G HA3 -0.318 3.645 3.960 0.005 0.000 0.253 137 G C -0.181 174.808 174.900 0.147 0.000 0.979 137 G CA 0.592 45.746 45.100 0.090 0.000 0.641 137 G HN 0.528 nan 8.290 nan 0.000 0.530 138 E N -0.224 120.058 120.200 0.136 0.000 2.183 138 E HA 0.640 4.993 4.350 0.005 0.000 0.271 138 E C 0.413 177.070 176.600 0.095 0.000 0.919 138 E CA -1.044 55.432 56.400 0.126 0.000 0.781 138 E CB 1.155 30.874 29.700 0.032 0.000 1.140 138 E HN 0.318 nan 8.360 nan 0.000 0.402 139 R N 2.660 123.172 120.500 0.020 0.000 2.758 139 R HA 0.150 4.493 4.340 0.005 0.000 0.263 139 R C -0.479 175.683 176.300 -0.231 0.000 1.010 139 R CA 0.543 56.458 56.100 -0.307 0.000 1.114 139 R CB 0.103 30.246 30.300 -0.262 0.000 0.985 139 R HN 0.613 nan 8.270 nan 0.000 0.439 140 I N -1.793 118.594 120.570 -0.305 0.000 2.994 140 I HA 0.610 4.783 4.170 0.005 0.000 0.306 140 I C -0.858 175.128 176.117 -0.220 0.000 1.195 140 I CA -1.020 60.161 61.300 -0.198 0.000 1.001 140 I CB 2.643 40.563 38.000 -0.133 0.000 1.244 140 I HN 0.508 nan 8.210 nan 0.000 0.437 141 E N 1.820 121.914 120.200 -0.177 0.000 2.449 141 E HA 0.492 4.845 4.350 0.005 0.000 0.278 141 E C -1.319 175.163 176.600 -0.196 0.000 0.992 141 E CA -0.861 55.424 56.400 -0.192 0.000 0.807 141 E CB 3.267 32.872 29.700 -0.158 0.000 1.350 141 E HN 0.459 nan 8.360 nan 0.000 0.462 142 V N 1.372 121.143 119.914 -0.238 0.000 3.051 142 V HA 0.054 4.177 4.120 0.005 0.000 0.306 142 V C 0.816 176.842 176.094 -0.113 0.000 1.083 142 V CA -0.040 62.100 62.300 -0.266 0.000 1.104 142 V CB 1.241 32.849 31.823 -0.358 0.000 1.027 142 V HN 0.793 nan 8.190 nan 0.000 0.483 143 S N 1.151 116.823 115.700 -0.047 0.000 2.600 143 S HA 0.133 4.606 4.470 0.005 0.000 0.265 143 S C 0.204 174.817 174.600 0.022 0.000 1.325 143 S CA 0.037 58.235 58.200 -0.003 0.000 1.002 143 S CB 0.842 64.057 63.200 0.025 0.000 0.921 143 S HN 0.873 nan 8.310 nan 0.000 0.554 144 D N -0.163 120.248 120.400 0.018 0.000 2.462 144 D HA 0.360 5.003 4.640 0.005 0.000 0.221 144 D C 0.301 176.626 176.300 0.041 0.000 1.173 144 D CA -0.291 53.726 54.000 0.028 0.000 0.831 144 D CB -0.265 40.544 40.800 0.015 0.000 1.001 144 D HN 0.671 nan 8.370 nan 0.000 0.499 145 A N 1.488 124.338 122.820 0.049 0.000 2.454 145 A HA 0.347 4.670 4.320 0.005 0.000 0.260 145 A C 0.858 178.485 177.584 0.073 0.000 1.106 145 A CA -0.483 51.588 52.037 0.056 0.000 0.780 145 A CB 0.166 19.199 19.000 0.054 0.000 1.044 145 A HN 0.360 nan 8.150 nan 0.000 0.498 146 E N 1.772 122.013 120.200 0.068 0.000 2.685 146 E HA 0.277 4.630 4.350 0.005 0.000 0.208 146 E C -0.695 175.949 176.600 0.073 0.000 0.996 146 E CA -0.286 56.157 56.400 0.072 0.000 1.054 146 E CB 0.288 30.024 29.700 0.059 0.000 1.075 146 E HN 0.564 nan 8.360 nan 0.000 0.460 147 E N 0.559 120.812 120.200 0.088 0.000 2.202 147 E HA 0.291 4.644 4.350 0.005 0.000 0.272 147 E C 0.376 177.048 176.600 0.121 0.000 0.951 147 E CA -0.498 55.962 56.400 0.101 0.000 0.813 147 E CB 1.650 31.427 29.700 0.127 0.000 1.151 147 E HN 0.129 nan 8.360 nan 0.000 0.398 148 L N 1.538 122.821 121.223 0.100 0.000 2.465 148 L HA 0.014 4.357 4.340 0.005 0.000 0.224 148 L C 0.818 177.786 176.870 0.164 0.000 1.145 148 L CA 0.434 55.333 54.840 0.098 0.000 0.834 148 L CB -0.310 41.736 42.059 -0.022 0.000 0.944 148 L HN 0.556 nan 8.230 nan 0.000 0.451 149 Y N 2.482 122.807 120.300 0.043 0.000 2.518 149 Y HA 0.179 4.730 4.550 0.003 0.000 0.337 149 Y C 0.532 176.499 175.900 0.111 0.000 1.261 149 Y CA -1.197 56.943 58.100 0.066 0.000 1.856 149 Y CB -0.244 38.235 38.460 0.032 0.000 1.798 149 Y HN 0.338 nan 8.280 nan 0.000 0.440 150 C N 1.377 120.702 119.300 0.042 0.000 3.336 150 C HA 0.528 4.991 4.460 0.005 0.000 0.352 150 C C -0.857 174.138 174.990 0.008 0.000 1.567 150 C CA -1.340 57.681 59.018 0.005 0.000 1.328 150 C CB 1.356 29.155 27.740 0.099 0.000 1.922 150 C HN 0.572 nan 8.230 nan 0.000 0.439 151 N N 1.666 120.361 118.700 -0.008 0.000 2.469 151 N HA 0.539 5.282 4.740 0.005 0.000 0.239 151 N C -0.389 175.269 175.510 0.245 0.000 1.053 151 N CA 0.324 53.393 53.050 0.031 0.000 0.937 151 N CB 1.326 39.662 38.487 -0.251 0.000 1.163 151 N HN 1.006 nan 8.380 nan 0.000 0.509 152 A N 2.988 125.854 122.820 0.077 0.000 2.330 152 A HA 0.598 4.921 4.320 0.005 0.000 0.327 152 A C -0.061 177.390 177.584 -0.222 0.000 1.155 152 A CA -0.687 51.225 52.037 -0.208 0.000 0.803 152 A CB 1.022 19.416 19.000 -1.009 0.000 1.208 152 A HN 0.435 nan 8.150 nan 0.000 0.477 153 I N 2.296 122.707 120.570 -0.265 0.000 2.428 153 I HA 0.485 4.658 4.170 0.005 0.000 0.289 153 I C -0.045 175.826 176.117 -0.412 0.000 1.019 153 I CA -0.191 60.917 61.300 -0.320 0.000 1.351 153 I CB 0.892 38.852 38.000 -0.066 0.000 1.412 153 I HN 0.682 nan 8.210 nan 0.000 0.513 154 I N 6.298 126.620 120.570 -0.413 0.000 2.710 154 I HA 0.331 4.504 4.170 0.005 0.000 0.290 154 I C -2.009 173.897 176.117 -0.353 0.000 1.318 154 I CA -0.416 60.649 61.300 -0.393 0.000 1.045 154 I CB 1.952 39.731 38.000 -0.368 0.000 1.307 154 I HN 0.337 nan 8.210 nan 0.000 0.424 155 Y N 7.241 127.304 120.300 -0.394 0.000 2.447 155 Y HA 0.549 5.103 4.550 0.006 0.000 0.325 155 Y C -1.153 174.509 175.900 -0.397 0.000 0.976 155 Y CA -0.447 57.336 58.100 -0.528 0.000 1.280 155 Y CB 1.098 39.131 38.460 -0.712 0.000 1.104 155 Y HN 0.399 nan 8.280 nan 0.000 0.486 156 Y N 2.824 123.153 120.300 0.049 0.000 2.570 156 Y HA 0.533 5.085 4.550 0.005 0.000 0.345 156 Y C -2.303 173.658 175.900 0.101 0.000 1.014 156 Y CA -3.199 54.901 58.100 -0.000 0.000 1.063 156 Y CB 2.161 40.611 38.460 -0.017 0.000 1.272 156 Y HN 0.348 nan 8.280 nan 0.000 0.477 157 P HA 0.060 nan 4.420 nan 0.000 0.275 157 P C -0.277 177.083 177.300 0.100 0.000 1.276 157 P CA 0.257 63.575 63.100 0.364 0.000 0.782 157 P CB 0.668 32.542 31.700 0.291 0.000 0.851 158 D N 2.990 123.397 120.400 0.012 0.000 2.323 158 D HA -0.022 4.621 4.640 0.005 0.000 0.209 158 D C 1.021 177.191 176.300 -0.216 0.000 0.973 158 D CA 0.959 54.912 54.000 -0.079 0.000 0.874 158 D CB 0.656 41.436 40.800 -0.033 0.000 0.930 158 D HN 0.437 nan 8.370 nan 0.000 0.521 159 R N -0.297 119.939 120.500 -0.440 0.000 2.835 159 R HA 0.200 4.543 4.340 0.005 0.000 0.271 159 R C -1.247 174.730 176.300 -0.538 0.000 1.013 159 R CA -0.700 55.134 56.100 -0.443 0.000 0.876 159 R CB 0.618 30.658 30.300 -0.433 0.000 1.348 159 R HN -0.325 nan 8.270 nan 0.000 0.453 160 K N 0.894 121.088 120.400 -0.345 0.000 2.379 160 K HA 0.331 4.654 4.320 0.005 0.000 0.284 160 K C -0.598 175.850 176.600 -0.254 0.000 1.044 160 K CA 0.415 56.570 56.287 -0.220 0.000 0.974 160 K CB 0.195 32.627 32.500 -0.114 0.000 0.962 160 K HN 0.265 nan 8.250 nan 0.000 0.474 161 F N 2.159 122.068 119.950 -0.068 0.000 2.618 161 F HA 0.265 4.794 4.527 0.004 0.000 0.332 161 F C -1.212 174.399 175.800 -0.316 0.000 1.061 161 F CA -2.218 55.647 58.000 -0.225 0.000 0.974 161 F CB 1.822 40.729 39.000 -0.155 0.000 1.310 161 F HN 0.399 nan 8.300 nan 0.000 0.491 162 P HA 0.115 nan 4.420 nan 0.000 0.257 162 P C -0.299 176.941 177.300 -0.101 0.000 1.241 162 P CA 0.119 63.097 63.100 -0.204 0.000 0.816 162 P CB 0.014 31.587 31.700 -0.211 0.000 1.150 163 F N 1.068 121.092 119.950 0.124 0.000 2.650 163 F HA -0.067 4.462 4.527 0.003 0.000 0.355 163 F C 2.265 178.055 175.800 -0.017 0.000 1.163 163 F CA 0.107 58.128 58.000 0.035 0.000 1.374 163 F CB 0.552 39.559 39.000 0.013 0.000 1.065 163 F HN -0.170 nan 8.300 nan 0.000 0.616 164 K N 1.544 121.903 120.400 -0.068 0.000 1.991 164 K HA 0.036 4.359 4.320 0.005 0.000 0.207 164 K C 0.378 176.924 176.600 -0.089 0.000 1.045 164 K CA 1.074 57.114 56.287 -0.411 0.000 0.937 164 K CB 0.222 32.225 32.500 -0.829 0.000 0.720 164 K HN 0.599 nan 8.250 nan 0.000 0.438 165 R N 0.111 120.600 120.500 -0.019 0.000 2.750 165 R HA 0.427 4.770 4.340 0.005 0.000 0.281 165 R C -1.009 175.336 176.300 0.074 0.000 0.972 165 R CA -0.577 55.550 56.100 0.044 0.000 0.912 165 R CB 2.038 32.366 30.300 0.046 0.000 1.187 165 R HN 0.118 nan 8.270 nan 0.000 0.464 166 M N 2.867 122.496 119.600 0.048 0.000 2.259 166 M HA 0.540 5.023 4.480 0.005 0.000 0.304 166 M C -0.644 175.595 176.300 -0.102 0.000 1.019 166 M CA -0.765 54.508 55.300 -0.045 0.000 0.922 166 M CB 2.171 34.772 32.600 0.002 0.000 1.600 166 M HN 0.281 nan 8.290 nan 0.000 0.433 167 R N 3.493 123.859 120.500 -0.223 0.000 2.698 167 R HA 0.745 5.088 4.340 0.005 0.000 0.275 167 R C -1.384 174.600 176.300 -0.526 0.000 1.001 167 R CA -0.698 55.146 56.100 -0.427 0.000 0.896 167 R CB 2.571 32.539 30.300 -0.552 0.000 1.218 167 R HN 0.786 nan 8.270 nan 0.000 0.462 168 I N 2.386 122.591 120.570 -0.609 0.000 2.560 168 I HA 0.225 4.397 4.170 0.005 0.000 0.278 168 I C -0.037 175.880 176.117 -0.334 0.000 1.089 168 I CA -0.268 60.735 61.300 -0.495 0.000 1.086 168 I CB 0.978 38.666 38.000 -0.520 0.000 1.202 168 I HN 0.519 nan 8.210 nan 0.000 0.471 169 F N 2.629 122.606 119.950 0.045 0.000 2.664 169 F HA 0.260 4.790 4.527 0.003 0.000 0.296 169 F C 1.858 177.771 175.800 0.189 0.000 1.125 169 F CA 0.580 58.661 58.000 0.136 0.000 1.444 169 F CB 0.359 39.482 39.000 0.205 0.000 1.114 169 F HN 0.677 nan 8.300 nan 0.000 0.576 170 G N 0.784 109.838 108.800 0.423 0.000 2.255 170 G HA2 -0.140 3.822 3.960 0.005 0.000 0.239 170 G HA3 -0.140 3.822 3.960 0.005 0.000 0.239 170 G C 0.038 175.110 174.900 0.287 0.000 1.083 170 G CA 0.158 45.477 45.100 0.366 0.000 0.826 170 G HN 0.370 nan 8.290 nan 0.000 0.493 171 S N -0.878 114.975 115.700 0.255 0.000 2.397 171 S HA 0.681 5.154 4.470 0.005 0.000 0.190 171 S C 1.284 175.891 174.600 0.012 0.000 1.100 171 S CA 0.730 58.994 58.200 0.106 0.000 1.150 171 S CB 0.220 63.461 63.200 0.068 0.000 1.302 171 S HN 1.782 nan 8.310 nan 0.000 0.417 172 A N 3.566 126.366 122.820 -0.033 0.000 1.917 172 A HA 0.067 4.390 4.320 0.005 0.000 0.219 172 A C 2.321 179.762 177.584 -0.237 0.000 1.182 172 A CA 2.152 54.135 52.037 -0.090 0.000 0.633 172 A CB -1.038 17.888 19.000 -0.123 0.000 0.819 172 A HN 1.238 nan 8.150 nan 0.000 0.448 173 A N -1.225 121.479 122.820 -0.195 0.000 1.877 173 A HA -0.071 4.252 4.320 0.005 0.000 0.216 173 A C 2.313 179.673 177.584 -0.373 0.000 1.186 173 A CA 2.268 54.159 52.037 -0.244 0.000 0.620 173 A CB -1.199 17.719 19.000 -0.138 0.000 0.822 173 A HN 0.436 nan 8.150 nan 0.000 0.443 174 T N -0.113 114.200 114.554 -0.401 0.000 2.857 174 T HA -0.084 4.269 4.350 0.005 0.000 0.266 174 T C 1.722 175.871 174.700 -0.919 0.000 1.048 174 T CA 1.522 63.213 62.100 -0.683 0.000 1.139 174 T CB -0.197 68.290 68.868 -0.634 0.000 0.874 174 T HN 0.643 nan 8.240 nan 0.000 0.455 175 E N 0.781 120.652 120.200 -0.547 0.000 2.106 175 E HA 0.011 4.364 4.350 0.005 0.000 0.192 175 E C 2.129 178.552 176.600 -0.295 0.000 0.984 175 E CA 0.621 56.862 56.400 -0.264 0.000 0.806 175 E CB -0.239 29.581 29.700 0.199 0.000 0.750 175 E HN 0.376 nan 8.360 nan 0.000 0.458 176 L N 0.288 121.142 121.223 -0.614 0.000 2.131 176 L HA -0.219 4.124 4.340 0.005 0.000 0.210 176 L C 2.237 178.931 176.870 -0.292 0.000 1.092 176 L CA 0.723 55.227 54.840 -0.561 0.000 0.759 176 L CB -0.151 41.533 42.059 -0.625 0.000 0.903 176 L HN 0.331 nan 8.230 nan 0.000 0.435 177 C N -1.415 117.590 119.300 -0.491 0.000 2.468 177 C HA -0.057 4.406 4.460 0.005 0.000 0.277 177 C C 2.490 177.289 174.990 -0.318 0.000 1.400 177 C CA -0.091 58.549 59.018 -0.631 0.000 1.770 177 C CB -0.958 25.945 27.740 -1.395 0.000 1.905 177 C HN 0.447 nan 8.230 nan 0.000 0.519 178 F N 0.073 119.872 119.950 -0.252 0.000 2.293 178 F HA -0.115 4.416 4.527 0.007 0.000 0.300 178 F C 2.262 178.146 175.800 0.141 0.000 1.086 178 F CA 1.095 59.086 58.000 -0.014 0.000 1.375 178 F CB -0.351 38.657 39.000 0.015 0.000 1.045 178 F HN 0.304 nan 8.300 nan 0.000 0.516 179 F N 0.854 120.885 119.950 0.135 0.000 2.149 179 F HA -0.041 4.489 4.527 0.004 0.000 0.294 179 F C 2.367 178.197 175.800 0.049 0.000 1.095 179 F CA 1.175 59.248 58.000 0.121 0.000 1.276 179 F CB -0.421 38.623 39.000 0.073 0.000 1.023 179 F HN -0.136 nan 8.300 nan 0.000 0.480 180 A N 0.615 123.192 122.820 -0.406 0.000 1.948 180 A HA -0.246 4.077 4.320 0.005 0.000 0.220 180 A C 1.717 179.131 177.584 -0.284 0.000 1.177 180 A CA 2.182 53.925 52.037 -0.489 0.000 0.636 180 A CB -1.029 17.788 19.000 -0.305 0.000 0.815 180 A HN 0.543 nan 8.150 nan 0.000 0.449 181 D N -1.648 118.697 120.400 -0.092 0.000 2.269 181 D HA 0.192 4.835 4.640 0.005 0.000 0.208 181 D C 1.548 177.822 176.300 -0.043 0.000 0.963 181 D CA 1.366 55.361 54.000 -0.008 0.000 0.864 181 D CB -0.243 40.639 40.800 0.136 0.000 0.936 181 D HN 0.702 nan 8.370 nan 0.000 0.505 182 G N -0.084 108.689 108.800 -0.045 0.000 2.194 182 G HA2 -0.335 3.628 3.960 0.005 0.000 0.236 182 G HA3 -0.335 3.628 3.960 0.005 0.000 0.236 182 G C 1.430 176.335 174.900 0.009 0.000 0.987 182 G CA 0.574 45.661 45.100 -0.022 0.000 0.635 182 G HN 0.281 nan 8.290 nan 0.000 0.520 183 S N -0.627 115.096 115.700 0.038 0.000 2.387 183 S HA 0.120 4.593 4.470 0.005 0.000 0.230 183 S C 0.629 175.116 174.600 -0.188 0.000 1.035 183 S CA 1.242 59.415 58.200 -0.046 0.000 1.014 183 S CB -0.105 63.108 63.200 0.021 0.000 0.836 183 S HN 0.479 nan 8.310 nan 0.000 0.466 184 F N 0.506 120.509 119.950 0.089 0.000 2.565 184 F HA 0.351 4.880 4.527 0.005 0.000 0.313 184 F C 0.546 176.467 175.800 0.203 0.000 1.091 184 F CA -1.087 56.991 58.000 0.129 0.000 0.915 184 F CB 1.591 40.702 39.000 0.185 0.000 1.208 184 F HN -0.143 nan 8.300 nan 0.000 0.453 185 D N 1.146 121.720 120.400 0.290 0.000 2.323 185 D HA 0.034 4.677 4.640 0.005 0.000 0.209 185 D C 0.277 176.761 176.300 0.306 0.000 0.973 185 D CA 0.897 55.056 54.000 0.264 0.000 0.874 185 D CB 0.303 41.187 40.800 0.141 0.000 0.930 185 D HN 0.434 nan 8.370 nan 0.000 0.521 186 C N -1.732 117.690 119.300 0.203 0.000 3.320 186 C HA 0.788 5.251 4.460 0.005 0.000 0.335 186 C C -1.432 173.478 174.990 -0.133 0.000 1.430 186 C CA -1.423 57.521 59.018 -0.122 0.000 1.271 186 C CB 1.218 28.864 27.740 -0.158 0.000 1.609 186 C HN 0.080 nan 8.230 nan 0.000 0.457 187 F N 1.024 120.670 119.950 -0.507 0.000 2.574 187 F HA 0.847 5.376 4.527 0.004 0.000 0.313 187 F C -1.701 173.912 175.800 -0.312 0.000 1.130 187 F CA -0.892 56.900 58.000 -0.346 0.000 0.936 187 F CB 1.267 40.084 39.000 -0.306 0.000 1.219 187 F HN 0.770 nan 8.300 nan 0.000 0.445 188 L N 5.568 126.222 121.223 -0.949 0.000 2.470 188 L HA 0.372 4.715 4.340 0.005 0.000 0.268 188 L C -1.681 174.740 176.870 -0.748 0.000 0.964 188 L CA -0.712 53.720 54.840 -0.680 0.000 0.839 188 L CB 2.122 43.919 42.059 -0.437 0.000 1.276 188 L HN 0.525 nan 8.230 nan 0.000 0.403 189 D N 3.938 124.011 120.400 -0.545 0.000 2.432 189 D HA 0.356 4.999 4.640 0.005 0.000 0.265 189 D C 0.082 176.257 176.300 -0.209 0.000 1.160 189 D CA -0.292 53.493 54.000 -0.360 0.000 0.911 189 D CB 1.110 41.709 40.800 -0.334 0.000 1.052 189 D HN 0.484 nan 8.370 nan 0.000 0.508 190 I N -0.283 120.190 120.570 -0.163 0.000 3.877 190 I HA 0.367 4.540 4.170 0.005 0.000 0.332 190 I C 0.371 176.459 176.117 -0.048 0.000 1.525 190 I CA -0.678 60.568 61.300 -0.089 0.000 1.146 190 I CB -0.041 37.924 38.000 -0.058 0.000 1.137 190 I HN -0.128 nan 8.210 nan 0.000 0.424 191 R N 2.154 122.607 120.500 -0.079 0.000 2.449 191 R HA 0.210 4.553 4.340 0.005 0.000 0.296 191 R C -1.418 174.867 176.300 -0.025 0.000 1.047 191 R CA -1.266 54.809 56.100 -0.042 0.000 1.018 191 R CB 0.135 30.381 30.300 -0.090 0.000 0.962 191 R HN 0.060 nan 8.270 nan 0.000 0.428 192 P HA -0.129 nan 4.420 nan 0.000 0.218 192 P C 0.531 177.827 177.300 -0.007 0.000 1.148 192 P CA 1.017 64.118 63.100 0.002 0.000 0.822 192 P CB 0.202 31.910 31.700 0.014 0.000 0.784 193 G N 1.242 110.039 108.800 -0.006 0.000 2.605 193 G HA2 -0.008 3.955 3.960 0.005 0.000 0.301 193 G HA3 -0.008 3.955 3.960 0.005 0.000 0.301 193 G C -0.100 174.777 174.900 -0.037 0.000 0.881 193 G CA -0.381 44.711 45.100 -0.014 0.000 1.553 193 G HN 0.086 nan 8.290 nan 0.000 0.483 194 K N 2.794 123.169 120.400 -0.040 0.000 2.161 194 K HA 0.030 4.353 4.320 0.005 0.000 0.260 194 K C 1.114 177.670 176.600 -0.073 0.000 1.158 194 K CA 0.118 56.369 56.287 -0.060 0.000 1.172 194 K CB 0.127 32.597 32.500 -0.049 0.000 0.917 194 K HN 0.485 nan 8.250 nan 0.000 0.410 195 M N 2.623 122.164 119.600 -0.098 0.000 2.516 195 M HA 0.089 4.572 4.480 0.005 0.000 0.259 195 M C 0.254 176.472 176.300 -0.136 0.000 1.146 195 M CA 0.143 55.382 55.300 -0.100 0.000 1.122 195 M CB 0.425 32.968 32.600 -0.095 0.000 1.341 195 M HN 0.371 nan 8.290 nan 0.000 0.478 196 L N 1.854 122.978 121.223 -0.165 0.000 2.456 196 L HA 0.111 4.454 4.340 0.005 0.000 0.272 196 L C 0.427 177.152 176.870 -0.242 0.000 1.189 196 L CA -0.152 54.566 54.840 -0.204 0.000 0.846 196 L CB 0.192 42.139 42.059 -0.187 0.000 1.111 196 L HN 0.178 nan 8.230 nan 0.000 0.475 197 R N 2.036 122.309 120.500 -0.377 0.000 2.596 197 R HA 0.205 4.548 4.340 0.005 0.000 0.267 197 R C 0.850 176.753 176.300 -0.662 0.000 1.026 197 R CA -0.846 54.905 56.100 -0.580 0.000 1.087 197 R CB 0.751 30.479 30.300 -0.953 0.000 1.132 197 R HN 0.505 nan 8.270 nan 0.000 0.531 198 I N 1.223 121.427 120.570 -0.609 0.000 2.361 198 I HA -0.267 3.906 4.170 0.005 0.000 0.251 198 I C 1.679 177.525 176.117 -0.451 0.000 1.133 198 I CA 1.552 62.580 61.300 -0.454 0.000 1.413 198 I CB -0.202 37.550 38.000 -0.414 0.000 1.073 198 I HN 0.660 nan 8.210 nan 0.000 0.424 199 Y N -0.833 119.337 120.300 -0.216 0.000 2.457 199 Y HA 0.106 4.659 4.550 0.005 0.000 0.292 199 Y C 1.789 177.610 175.900 -0.131 0.000 1.125 199 Y CA 0.459 58.447 58.100 -0.187 0.000 1.254 199 Y CB -1.476 36.899 38.460 -0.142 0.000 1.012 199 Y HN 0.182 nan 8.280 nan 0.000 0.555 200 D N 0.920 121.131 120.400 -0.315 0.000 2.277 200 D HA 0.030 4.673 4.640 0.005 0.000 0.208 200 D C 1.753 177.955 176.300 -0.162 0.000 0.962 200 D CA 1.287 55.200 54.000 -0.145 0.000 0.865 200 D CB 0.165 40.856 40.800 -0.181 0.000 0.939 200 D HN 0.580 nan 8.370 nan 0.000 0.510 201 A N 0.640 123.339 122.820 -0.202 0.000 2.211 201 A HA 0.499 4.822 4.320 0.005 0.000 0.208 201 A C 2.140 179.646 177.584 -0.131 0.000 1.250 201 A CA 0.760 52.696 52.037 -0.169 0.000 0.935 201 A CB 0.030 18.937 19.000 -0.155 0.000 0.982 201 A HN 0.119 nan 8.150 nan 0.000 0.490 202 A N 0.860 123.592 122.820 -0.147 0.000 1.873 202 A HA -0.091 4.232 4.320 0.005 0.000 0.219 202 A C 2.464 180.041 177.584 -0.013 0.000 1.269 202 A CA 3.025 54.989 52.037 -0.120 0.000 0.671 202 A CB -1.290 17.584 19.000 -0.211 0.000 0.842 202 A HN 1.266 nan 8.150 nan 0.000 0.460 203 A N -1.446 121.372 122.820 -0.002 0.000 1.930 203 A HA 0.263 4.586 4.320 0.005 0.000 0.215 203 A C 2.448 180.065 177.584 0.055 0.000 1.176 203 A CA 1.750 53.831 52.037 0.073 0.000 0.632 203 A CB -1.332 17.720 19.000 0.086 0.000 0.819 203 A HN 0.945 nan 8.150 nan 0.000 0.445 204 G N -0.453 108.313 108.800 -0.057 0.000 2.422 204 G HA2 -0.110 3.853 3.960 0.005 0.000 0.218 204 G HA3 -0.110 3.853 3.960 0.005 0.000 0.218 204 G C 1.510 176.357 174.900 -0.088 0.000 1.146 204 G CA 1.200 46.216 45.100 -0.141 0.000 0.769 204 G HN 0.278 nan 8.290 nan 0.000 0.547 205 V N 0.301 120.189 119.914 -0.043 0.000 2.261 205 V HA -0.131 3.992 4.120 0.005 0.000 0.246 205 V C 2.293 178.425 176.094 0.063 0.000 1.047 205 V CA 1.967 64.276 62.300 0.015 0.000 1.015 205 V CB -0.603 31.237 31.823 0.028 0.000 0.642 205 V HN 0.390 nan 8.190 nan 0.000 0.446 206 F N 0.631 120.563 119.950 -0.030 0.000 2.043 206 F HA -0.248 4.282 4.527 0.005 0.000 0.297 206 F C 2.197 177.970 175.800 -0.045 0.000 1.121 206 F CA 2.083 60.075 58.000 -0.015 0.000 1.199 206 F CB -0.414 38.585 39.000 -0.003 0.000 0.968 206 F HN 0.053 nan 8.300 nan 0.000 0.478 207 I N 0.382 120.940 120.570 -0.020 0.000 2.194 207 I HA -0.368 3.805 4.170 0.005 0.000 0.246 207 I C 2.665 178.652 176.117 -0.216 0.000 1.093 207 I CA 1.324 62.532 61.300 -0.153 0.000 1.355 207 I CB -1.082 36.878 38.000 -0.067 0.000 1.046 207 I HN 0.307 nan 8.210 nan 0.000 0.413 208 A N 0.359 123.089 122.820 -0.148 0.000 1.978 208 A HA -0.238 4.085 4.320 0.005 0.000 0.220 208 A C 2.183 179.667 177.584 -0.165 0.000 1.170 208 A CA 1.811 53.758 52.037 -0.149 0.000 0.636 208 A CB -0.520 18.549 19.000 0.115 0.000 0.810 208 A HN 0.507 nan 8.150 nan 0.000 0.448 209 E N -0.457 119.643 120.200 -0.167 0.000 2.076 209 E HA -0.099 4.254 4.350 0.005 0.000 0.190 209 E C 1.800 178.248 176.600 -0.254 0.000 0.979 209 E CA 0.785 57.079 56.400 -0.177 0.000 0.807 209 E CB -0.068 29.530 29.700 -0.170 0.000 0.761 209 E HN 0.387 nan 8.360 nan 0.000 0.454 210 K N 0.574 120.749 120.400 -0.374 0.000 2.211 210 K HA -0.035 4.288 4.320 0.005 0.000 0.203 210 K C 1.784 178.223 176.600 -0.268 0.000 1.050 210 K CA 0.854 56.941 56.287 -0.333 0.000 0.945 210 K CB -0.023 32.239 32.500 -0.397 0.000 0.732 210 K HN 0.033 nan 8.250 nan 0.000 0.451 211 A N 0.256 122.910 122.820 -0.277 0.000 2.259 211 A HA 0.267 4.590 4.320 0.005 0.000 0.208 211 A C 1.377 178.825 177.584 -0.228 0.000 1.201 211 A CA 1.025 52.903 52.037 -0.266 0.000 0.824 211 A CB -0.209 18.615 19.000 -0.293 0.000 0.838 211 A HN 0.400 nan 8.150 nan 0.000 0.485 212 G N -2.054 106.632 108.800 -0.190 0.000 2.231 212 G HA2 -0.025 3.938 3.960 0.005 0.000 0.206 212 G HA3 -0.025 3.938 3.960 0.005 0.000 0.206 212 G C 0.717 175.566 174.900 -0.085 0.000 0.996 212 G CA 0.015 45.038 45.100 -0.129 0.000 0.645 212 G HN 1.370 nan 8.290 nan 0.000 0.498 213 G N 0.338 109.073 108.800 -0.109 0.000 2.441 213 G HA2 0.462 4.425 3.960 0.005 0.000 0.243 213 G HA3 0.462 4.425 3.960 0.005 0.000 0.243 213 G C 0.015 175.003 174.900 0.146 0.000 1.281 213 G CA 0.510 45.669 45.100 0.100 0.000 0.854 213 G HN 0.582 nan 8.290 nan 0.000 0.560 214 K N 0.712 121.228 120.400 0.193 0.000 2.201 214 K HA 0.526 4.849 4.320 0.005 0.000 0.278 214 K C -0.939 175.755 176.600 0.155 0.000 1.027 214 K CA -0.521 55.783 56.287 0.029 0.000 0.909 214 K CB 1.154 33.512 32.500 -0.237 0.000 1.062 214 K HN 0.212 nan 8.250 nan 0.000 0.465 215 V N 3.538 123.514 119.914 0.104 0.000 2.668 215 V HA 0.417 4.540 4.120 0.005 0.000 0.304 215 V C -0.551 175.619 176.094 0.126 0.000 1.071 215 V CA -0.741 61.663 62.300 0.173 0.000 0.894 215 V CB 1.494 33.404 31.823 0.145 0.000 1.008 215 V HN 1.090 nan 8.190 nan 0.000 0.425 216 T N 0.226 114.880 114.554 0.167 0.000 2.681 216 T HA 0.726 5.079 4.350 0.005 0.000 0.296 216 T C -0.411 174.337 174.700 0.080 0.000 1.157 216 T CA -0.697 61.474 62.100 0.118 0.000 1.025 216 T CB 2.226 71.192 68.868 0.162 0.000 1.441 216 T HN 0.535 nan 8.240 nan 0.000 0.504 217 E N -0.266 119.968 120.200 0.056 0.000 2.816 217 E HA 0.377 4.730 4.350 0.005 0.000 0.260 217 E C 1.311 177.924 176.600 0.022 0.000 1.414 217 E CA -0.263 56.154 56.400 0.028 0.000 1.074 217 E CB -0.083 29.630 29.700 0.020 0.000 1.123 217 E HN 0.608 nan 8.360 nan 0.000 0.664 218 L N 0.126 121.350 121.223 0.002 0.000 1.989 218 L HA -0.189 4.154 4.340 0.005 0.000 0.211 218 L C 1.343 178.215 176.870 0.004 0.000 1.071 218 L CA 1.977 56.811 54.840 -0.010 0.000 0.749 218 L CB -0.659 41.393 42.059 -0.011 0.000 0.890 218 L HN 0.638 nan 8.230 nan 0.000 0.431 219 D N -0.855 119.555 120.400 0.016 0.000 2.324 219 D HA 0.068 4.711 4.640 0.005 0.000 0.235 219 D C 1.287 177.615 176.300 0.046 0.000 1.095 219 D CA 0.713 54.727 54.000 0.025 0.000 0.871 219 D CB -0.044 40.768 40.800 0.020 0.000 0.906 219 D HN 0.365 nan 8.370 nan 0.000 0.522 220 G N -0.080 108.761 108.800 0.068 0.000 2.159 220 G HA2 -0.324 3.639 3.960 0.005 0.000 0.256 220 G HA3 -0.324 3.639 3.960 0.005 0.000 0.256 220 G C -0.001 174.941 174.900 0.069 0.000 0.977 220 G CA -0.003 45.164 45.100 0.112 0.000 0.652 220 G HN 0.461 nan 8.290 nan 0.000 0.531 221 E N 0.703 120.932 120.200 0.048 0.000 2.418 221 E HA 0.390 4.743 4.350 0.005 0.000 0.261 221 E C 0.851 177.473 176.600 0.037 0.000 1.070 221 E CA 0.472 56.893 56.400 0.035 0.000 0.931 221 E CB 0.642 30.358 29.700 0.026 0.000 0.954 221 E HN 0.239 nan 8.360 nan 0.000 0.439 222 S N 1.201 116.919 115.700 0.031 0.000 2.585 222 S HA 0.073 4.546 4.470 0.005 0.000 0.273 222 S C 0.714 175.337 174.600 0.037 0.000 1.339 222 S CA -0.470 57.750 58.200 0.033 0.000 1.028 222 S CB 0.335 63.553 63.200 0.030 0.000 0.906 222 S HN 0.455 nan 8.310 nan 0.000 0.528 223 L N 3.975 125.225 121.223 0.045 0.000 2.629 223 L HA 0.269 4.612 4.340 0.005 0.000 0.230 223 L C 2.283 179.191 176.870 0.063 0.000 1.151 223 L CA 0.161 55.030 54.840 0.048 0.000 0.924 223 L CB -0.654 41.436 42.059 0.052 0.000 1.137 223 L HN 0.905 nan 8.230 nan 0.000 0.457 224 G N 0.526 109.363 108.800 0.061 0.000 2.418 224 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 224 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 224 G C 1.240 176.181 174.900 0.068 0.000 1.158 224 G CA 0.465 45.608 45.100 0.072 0.000 0.771 224 G HN 0.344 nan 8.290 nan 0.000 0.545 225 N N 0.626 119.356 118.700 0.050 0.000 2.322 225 N HA 0.066 4.809 4.740 0.005 0.000 0.194 225 N C 0.189 175.730 175.510 0.050 0.000 1.126 225 N CA 0.147 53.222 53.050 0.042 0.000 0.845 225 N CB 0.261 38.764 38.487 0.027 0.000 0.976 225 N HN 0.106 nan 8.380 nan 0.000 0.475 226 K N 1.554 121.991 120.400 0.062 0.000 2.484 226 K HA 0.037 4.360 4.320 0.005 0.000 0.280 226 K C 0.694 177.365 176.600 0.118 0.000 1.013 226 K CA 0.456 56.777 56.287 0.056 0.000 1.029 226 K CB 1.025 33.540 32.500 0.026 0.000 0.902 226 K HN 0.065 nan 8.250 nan 0.000 0.481 227 K N 1.965 122.424 120.400 0.098 0.000 2.132 227 K HA 0.329 4.652 4.320 0.005 0.000 0.241 227 K C 0.853 177.603 176.600 0.250 0.000 1.000 227 K CA -0.477 55.913 56.287 0.170 0.000 0.911 227 K CB 0.706 33.246 32.500 0.067 0.000 1.093 227 K HN 0.321 nan 8.250 nan 0.000 0.460 228 F N 0.251 120.152 119.950 -0.080 0.000 2.350 228 F HA -0.079 4.451 4.527 0.005 0.000 0.253 228 F C 1.826 177.653 175.800 0.044 0.000 1.088 228 F CA 0.168 58.163 58.000 -0.009 0.000 1.037 228 F CB -0.199 38.792 39.000 -0.014 0.000 1.107 228 F HN 0.643 nan 8.300 nan 0.000 0.603 229 D N 0.215 120.792 120.400 0.294 0.000 2.389 229 D HA -0.085 4.558 4.640 0.005 0.000 0.250 229 D C -0.080 176.303 176.300 0.139 0.000 1.136 229 D CA 0.720 54.860 54.000 0.234 0.000 0.945 229 D CB -0.268 40.716 40.800 0.307 0.000 0.890 229 D HN -0.002 nan 8.370 nan 0.000 0.525 230 M N -0.173 119.492 119.600 0.109 0.000 2.662 230 M HA 0.333 4.816 4.480 0.005 0.000 0.310 230 M C -0.900 175.439 176.300 0.064 0.000 1.204 230 M CA -0.626 54.717 55.300 0.072 0.000 0.891 230 M CB 2.583 35.213 32.600 0.050 0.000 1.732 230 M HN -0.266 nan 8.290 nan 0.000 0.467 231 Q N 1.508 121.335 119.800 0.044 0.000 2.636 231 Q HA 0.288 4.631 4.340 0.005 0.000 0.233 231 Q C -0.933 175.068 176.000 0.002 0.000 1.143 231 Q CA -0.469 55.354 55.803 0.032 0.000 0.969 231 Q CB 0.365 29.128 28.738 0.042 0.000 1.185 231 Q HN 0.510 nan 8.270 nan 0.000 0.546 232 E N 2.208 122.399 120.200 -0.015 0.000 2.467 232 E HA -0.027 4.326 4.350 0.005 0.000 0.264 232 E C -0.544 176.010 176.600 -0.076 0.000 1.020 232 E CA 0.557 56.932 56.400 -0.041 0.000 0.945 232 E CB 0.502 30.169 29.700 -0.055 0.000 0.942 232 E HN 0.083 nan 8.360 nan 0.000 0.449 233 R N 3.330 123.789 120.500 -0.069 0.000 2.621 233 R HA 0.544 4.887 4.340 0.005 0.000 0.292 233 R C -0.846 175.406 176.300 -0.080 0.000 0.969 233 R CA -0.775 55.276 56.100 -0.081 0.000 0.887 233 R CB 0.936 31.203 30.300 -0.055 0.000 1.180 233 R HN 0.554 nan 8.270 nan 0.000 0.450 234 L N 2.069 123.232 121.223 -0.100 0.000 2.408 234 L HA 0.495 4.838 4.340 0.005 0.000 0.268 234 L C -0.668 176.153 176.870 -0.081 0.000 0.986 234 L CA -0.745 54.046 54.840 -0.083 0.000 0.820 234 L CB 2.427 44.429 42.059 -0.095 0.000 1.303 234 L HN 0.419 nan 8.230 nan 0.000 0.411 235 N N 2.931 121.596 118.700 -0.059 0.000 2.314 235 N HA 0.680 5.423 4.740 0.005 0.000 0.304 235 N C -1.334 174.153 175.510 -0.038 0.000 1.073 235 N CA -0.329 52.683 53.050 -0.064 0.000 0.822 235 N CB 2.584 41.036 38.487 -0.059 0.000 1.280 235 N HN 0.316 nan 8.380 nan 0.000 0.489 236 I N 0.893 121.438 120.570 -0.043 0.000 2.686 236 I HA 0.330 4.503 4.170 0.005 0.000 0.295 236 I C -0.846 175.232 176.117 -0.065 0.000 1.114 236 I CA -0.668 60.637 61.300 0.008 0.000 1.038 236 I CB 2.332 40.414 38.000 0.136 0.000 1.238 236 I HN 0.115 nan 8.210 nan 0.000 0.420 237 V N 5.128 125.010 119.914 -0.053 0.000 2.325 237 V HA 0.824 4.947 4.120 0.005 0.000 0.280 237 V C -0.362 175.681 176.094 -0.086 0.000 1.016 237 V CA -0.553 61.661 62.300 -0.142 0.000 0.818 237 V CB 1.148 32.866 31.823 -0.174 0.000 1.019 237 V HN 0.775 nan 8.190 nan 0.000 0.434 238 A N 4.003 126.705 122.820 -0.197 0.000 2.375 238 A HA 0.997 5.320 4.320 0.005 0.000 0.291 238 A C -0.224 177.003 177.584 -0.594 0.000 1.160 238 A CA 0.143 52.024 52.037 -0.260 0.000 0.747 238 A CB 1.431 20.217 19.000 -0.357 0.000 1.170 238 A HN 1.393 nan 8.150 nan 0.000 0.458 239 A N 2.568 125.400 122.820 0.020 0.000 2.588 239 A HA 0.765 5.088 4.320 0.005 0.000 0.290 239 A C -0.165 177.694 177.584 0.457 0.000 1.136 239 A CA -0.631 51.530 52.037 0.205 0.000 0.681 239 A CB 0.595 19.642 19.000 0.079 0.000 1.282 239 A HN 1.081 nan 8.150 nan 0.000 0.421 240 N N 0.349 119.268 118.700 0.365 0.000 2.260 240 N HA -0.027 4.716 4.740 0.005 0.000 0.230 240 N C -0.029 175.592 175.510 0.185 0.000 1.323 240 N CA 0.033 53.217 53.050 0.224 0.000 0.897 240 N CB 0.573 39.144 38.487 0.140 0.000 1.146 240 N HN 0.645 nan 8.380 nan 0.000 0.460 241 E N 0.425 120.683 120.200 0.097 0.000 2.267 241 E HA -0.156 4.197 4.350 0.005 0.000 0.197 241 E C 1.180 177.835 176.600 0.092 0.000 0.998 241 E CA 1.248 57.681 56.400 0.056 0.000 0.830 241 E CB -0.037 29.671 29.700 0.013 0.000 0.751 241 E HN 0.595 nan 8.360 nan 0.000 0.491 242 K N 0.264 120.722 120.400 0.098 0.000 2.078 242 K HA 0.004 4.327 4.320 0.005 0.000 0.203 242 K C 2.214 178.876 176.600 0.102 0.000 1.043 242 K CA 0.243 56.581 56.287 0.085 0.000 0.960 242 K CB -0.157 32.382 32.500 0.065 0.000 0.761 242 K HN -0.018 nan 8.250 nan 0.000 0.448 243 L N 1.011 122.303 121.223 0.115 0.000 2.141 243 L HA -0.139 4.204 4.340 0.005 0.000 0.209 243 L C 2.109 179.033 176.870 0.090 0.000 1.094 243 L CA 1.794 56.692 54.840 0.097 0.000 0.763 243 L CB -0.590 41.531 42.059 0.102 0.000 0.908 243 L HN 0.216 nan 8.230 nan 0.000 0.437 244 H N 0.449 119.544 119.070 0.042 0.000 2.321 244 H HA -0.135 4.424 4.556 0.005 0.000 0.295 244 H C -0.741 174.597 175.328 0.017 0.000 1.102 244 H CA 3.031 59.094 56.048 0.025 0.000 1.266 244 H CB -0.877 28.905 29.762 0.033 0.000 1.363 244 H HN 0.351 nan 8.280 nan 0.000 0.492 245 P HA -0.112 nan 4.420 nan 0.000 0.219 245 P C 0.782 178.103 177.300 0.034 0.000 1.150 245 P CA 1.698 64.861 63.100 0.104 0.000 0.814 245 P CB 0.123 31.877 31.700 0.090 0.000 0.787 246 K N -0.207 120.209 120.400 0.027 0.000 2.097 246 K HA -0.022 4.301 4.320 0.005 0.000 0.205 246 K C 2.379 178.966 176.600 -0.022 0.000 1.050 246 K CA 0.960 57.252 56.287 0.008 0.000 0.938 246 K CB -0.610 31.901 32.500 0.019 0.000 0.718 246 K HN 0.163 nan 8.250 nan 0.000 0.442 247 L N 1.101 122.292 121.223 -0.053 0.000 1.994 247 L HA -0.182 4.161 4.340 0.005 0.000 0.208 247 L C 2.440 179.252 176.870 -0.096 0.000 1.071 247 L CA 1.055 55.841 54.840 -0.090 0.000 0.745 247 L CB -0.543 41.425 42.059 -0.153 0.000 0.892 247 L HN 0.190 nan 8.230 nan 0.000 0.431 248 L N -0.246 120.908 121.223 -0.114 0.000 2.064 248 L HA -0.276 4.067 4.340 0.005 0.000 0.216 248 L C 2.813 179.669 176.870 -0.023 0.000 1.077 248 L CA 1.410 56.211 54.840 -0.066 0.000 0.766 248 L CB -0.550 41.498 42.059 -0.018 0.000 0.890 248 L HN 0.387 nan 8.230 nan 0.000 0.435 249 E N -0.370 119.823 120.200 -0.013 0.000 2.072 249 E HA -0.197 4.156 4.350 0.005 0.000 0.190 249 E C 1.996 178.599 176.600 0.004 0.000 0.982 249 E CA 0.741 57.142 56.400 0.002 0.000 0.803 249 E CB -0.622 29.082 29.700 0.006 0.000 0.755 249 E HN 0.309 nan 8.360 nan 0.000 0.453 250 L N 1.307 122.525 121.223 -0.008 0.000 2.081 250 L HA -0.158 4.185 4.340 0.005 0.000 0.212 250 L C 2.118 179.026 176.870 0.063 0.000 1.080 250 L CA 1.651 56.493 54.840 0.004 0.000 0.754 250 L CB -0.311 41.714 42.059 -0.056 0.000 0.893 250 L HN 0.224 nan 8.230 nan 0.000 0.433 251 I N -3.487 117.109 120.570 0.043 0.000 3.645 251 I HA 0.128 4.301 4.170 0.005 0.000 0.300 251 I C 1.454 177.613 176.117 0.070 0.000 1.260 251 I CA -0.253 61.107 61.300 0.100 0.000 1.365 251 I CB -0.522 37.507 38.000 0.048 0.000 1.077 251 I HN 0.049 nan 8.210 nan 0.000 0.439 252 K N 0.000 120.422 120.400 0.037 0.000 2.780 252 K HA 0.000 4.323 4.320 0.005 0.000 0.191 252 K CA 0.000 56.303 56.287 0.027 0.000 0.838 252 K CB 0.000 32.511 32.500 0.018 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543