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 3osu_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSALVTGASR GIGRSIALQL AEEGYNVAVN YAGSKEKAEA VVEEIKAKGV DATA SEQUENCE DSFAIQANVA DADEVKAXIK EVVSQFGSLD VLVNNAGITR DNLLXRXKEQ DATA SEQUENCE EWDDVIDTNL KGVFNCIQKA TPQXLRQRSG AIINLSSVVG AVGNPGQANY DATA SEQUENCE VATKAGVIGL TKSAARELAS RGITVNAVAP GFIVSDXXXX LSDELKEQXL DATA SEQUENCE TQIPLARFGQ DTDIANTVAF LASDKAKYIT GQTIHVNGGX Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.604 176.600 0.007 0.000 0.988 5 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 5 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 6 S N 0.967 116.747 115.700 0.133 0.000 2.526 6 S HA 0.901 5.372 4.470 0.001 0.000 0.293 6 S C -0.705 174.020 174.600 0.209 0.000 1.092 6 S CA -0.578 57.687 58.200 0.108 0.000 0.980 6 S CB 1.996 65.318 63.200 0.203 0.000 1.048 6 S HN 0.973 nan 8.310 nan 0.000 0.483 7 A N 1.656 124.567 122.820 0.151 0.000 2.413 7 A HA 0.860 5.181 4.320 0.001 0.000 0.307 7 A C -1.323 176.307 177.584 0.077 0.000 1.087 7 A CA -0.819 51.228 52.037 0.018 0.000 0.750 7 A CB 1.535 20.402 19.000 -0.221 0.000 1.296 7 A HN 1.269 nan 8.150 nan 0.000 0.423 8 L N 1.899 123.127 121.223 0.008 0.000 2.385 8 L HA 0.767 5.108 4.340 0.001 0.000 0.273 8 L C -1.408 175.432 176.870 -0.050 0.000 0.990 8 L CA -0.376 54.454 54.840 -0.017 0.000 0.821 8 L CB 2.009 44.057 42.059 -0.018 0.000 1.279 8 L HN 0.423 nan 8.230 nan 0.000 0.412 9 V N 3.367 123.248 119.914 -0.054 0.000 2.444 9 V HA 0.543 4.664 4.120 0.001 0.000 0.294 9 V C 0.233 176.304 176.094 -0.039 0.000 1.022 9 V CA -0.304 61.967 62.300 -0.049 0.000 0.850 9 V CB 1.786 33.582 31.823 -0.045 0.000 0.992 9 V HN 0.902 nan 8.190 nan 0.000 0.426 10 T N 0.782 115.315 114.554 -0.034 0.000 2.909 10 T HA 0.542 4.893 4.350 0.001 0.000 0.289 10 T C 0.968 175.663 174.700 -0.008 0.000 1.005 10 T CA 0.319 62.403 62.100 -0.027 0.000 1.084 10 T CB 1.348 70.197 68.868 -0.032 0.000 0.975 10 T HN 1.955 nan 8.240 nan 0.000 0.509 11 G N 1.152 109.956 108.800 0.007 0.000 2.371 11 G HA2 0.009 3.970 3.960 0.001 0.000 0.299 11 G HA3 0.009 3.970 3.960 0.001 0.000 0.299 11 G C 0.562 175.478 174.900 0.027 0.000 1.014 11 G CA -0.034 45.081 45.100 0.025 0.000 1.097 11 G HN 1.580 nan 8.290 nan 0.000 0.512 12 A N -0.138 122.703 122.820 0.034 0.000 2.460 12 A HA 0.601 4.922 4.320 0.001 0.000 0.258 12 A C 2.133 179.727 177.584 0.018 0.000 1.300 12 A CA 1.329 53.376 52.037 0.017 0.000 0.913 12 A CB -0.122 18.880 19.000 0.002 0.000 1.031 12 A HN 1.636 nan 8.150 nan 0.000 0.512 13 S N 0.351 116.070 115.700 0.030 0.000 2.461 13 S HA 0.081 4.552 4.470 0.001 0.000 0.228 13 S C 0.928 175.523 174.600 -0.008 0.000 1.005 13 S CA 0.428 58.629 58.200 0.001 0.000 0.942 13 S CB -0.158 63.043 63.200 0.002 0.000 0.776 13 S HN 0.808 nan 8.310 nan 0.000 0.514 14 R N -1.680 118.821 120.500 0.002 0.000 2.762 14 R HA 0.614 4.955 4.340 0.001 0.000 0.271 14 R C 0.753 177.054 176.300 0.001 0.000 1.038 14 R CA -0.539 55.560 56.100 -0.003 0.000 0.906 14 R CB -0.254 30.043 30.300 -0.006 0.000 1.259 14 R HN 0.396 nan 8.270 nan 0.000 0.457 15 G N 0.919 109.719 108.800 -0.001 0.000 2.594 15 G HA2 -0.363 3.598 3.960 0.001 0.000 0.297 15 G HA3 -0.363 3.598 3.960 0.001 0.000 0.297 15 G C 0.808 175.712 174.900 0.007 0.000 1.273 15 G CA 0.579 45.680 45.100 0.002 0.000 0.974 15 G HN 0.642 nan 8.290 nan 0.000 0.552 16 I N 1.717 122.294 120.570 0.011 0.000 2.208 16 I HA -0.108 4.063 4.170 0.001 0.000 0.245 16 I C 3.094 179.216 176.117 0.009 0.000 1.097 16 I CA 1.937 63.245 61.300 0.015 0.000 1.363 16 I CB -0.737 37.276 38.000 0.022 0.000 1.051 16 I HN 0.651 nan 8.210 nan 0.000 0.413 17 G N 0.657 109.462 108.800 0.007 0.000 2.446 17 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 17 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 17 G C 1.750 176.650 174.900 -0.001 0.000 1.168 17 G CA 0.915 46.016 45.100 0.002 0.000 0.771 17 G HN 0.325 nan 8.290 nan 0.000 0.551 18 R N 0.170 120.671 120.500 0.002 0.000 2.073 18 R HA -0.057 4.283 4.340 0.001 0.000 0.234 18 R C 2.645 178.946 176.300 0.002 0.000 1.134 18 R CA 1.881 57.981 56.100 -0.000 0.000 0.952 18 R CB -0.605 29.694 30.300 -0.001 0.000 0.850 18 R HN 0.325 nan 8.270 nan 0.000 0.433 19 S N 0.204 115.907 115.700 0.005 0.000 2.368 19 S HA -0.087 4.383 4.470 0.001 0.000 0.225 19 S C 1.944 176.548 174.600 0.007 0.000 1.030 19 S CA 1.286 59.491 58.200 0.009 0.000 0.999 19 S CB -0.208 63.001 63.200 0.014 0.000 0.844 19 S HN 0.384 nan 8.310 nan 0.000 0.459 20 I N 1.542 122.113 120.570 0.001 0.000 2.127 20 I HA -0.215 3.956 4.170 0.001 0.000 0.241 20 I C 2.806 178.912 176.117 -0.018 0.000 1.075 20 I CA 1.244 62.539 61.300 -0.009 0.000 1.334 20 I CB -0.621 37.368 38.000 -0.018 0.000 1.040 20 I HN 0.369 nan 8.210 nan 0.000 0.405 21 A N 0.876 123.686 122.820 -0.017 0.000 1.883 21 A HA -0.204 4.117 4.320 0.001 0.000 0.217 21 A C 2.310 179.895 177.584 0.001 0.000 1.186 21 A CA 1.624 53.651 52.037 -0.016 0.000 0.624 21 A CB -0.973 18.020 19.000 -0.011 0.000 0.822 21 A HN 0.407 nan 8.150 nan 0.000 0.444 22 L N -1.313 119.914 121.223 0.008 0.000 2.083 22 L HA -0.219 4.122 4.340 0.001 0.000 0.209 22 L C 2.868 179.754 176.870 0.026 0.000 1.083 22 L CA 1.631 56.481 54.840 0.017 0.000 0.752 22 L CB -0.355 41.713 42.059 0.015 0.000 0.899 22 L HN 0.451 nan 8.230 nan 0.000 0.433 23 Q N 0.299 120.113 119.800 0.024 0.000 2.083 23 Q HA -0.131 4.210 4.340 0.001 0.000 0.198 23 Q C 2.171 178.205 176.000 0.057 0.000 0.969 23 Q CA 1.564 57.389 55.803 0.037 0.000 0.838 23 Q CB -0.250 28.507 28.738 0.032 0.000 0.900 23 Q HN 0.423 nan 8.270 nan 0.000 0.436 24 L N -0.283 120.961 121.223 0.034 0.000 2.042 24 L HA -0.182 4.159 4.340 0.001 0.000 0.210 24 L C 2.330 179.304 176.870 0.172 0.000 1.076 24 L CA 1.163 56.039 54.840 0.061 0.000 0.749 24 L CB -0.777 41.208 42.059 -0.123 0.000 0.893 24 L HN 0.277 nan 8.230 nan 0.000 0.432 25 A N -0.172 122.704 122.820 0.093 0.000 1.933 25 A HA -0.256 4.064 4.320 0.001 0.000 0.218 25 A C 2.171 179.796 177.584 0.069 0.000 1.175 25 A CA 1.852 53.938 52.037 0.081 0.000 0.628 25 A CB -0.443 18.585 19.000 0.047 0.000 0.814 25 A HN 0.393 nan 8.150 nan 0.000 0.444 26 E N 0.098 120.336 120.200 0.065 0.000 2.268 26 E HA -0.133 4.218 4.350 0.001 0.000 0.195 26 E C 1.456 178.089 176.600 0.055 0.000 0.995 26 E CA 1.157 57.587 56.400 0.050 0.000 0.836 26 E CB 0.004 29.731 29.700 0.046 0.000 0.763 26 E HN 0.570 nan 8.360 nan 0.000 0.491 27 E N -1.298 118.961 120.200 0.098 0.000 2.478 27 E HA 0.114 4.465 4.350 0.001 0.000 0.194 27 E C 1.060 177.654 176.600 -0.011 0.000 1.045 27 E CA 0.694 57.147 56.400 0.089 0.000 0.868 27 E CB 0.851 30.677 29.700 0.209 0.000 0.885 27 E HN 0.343 nan 8.360 nan 0.000 0.505 28 G N 0.821 109.615 108.800 -0.011 0.000 2.168 28 G HA2 -0.247 3.714 3.960 0.001 0.000 0.197 28 G HA3 -0.247 3.714 3.960 0.001 0.000 0.197 28 G C -0.199 174.607 174.900 -0.157 0.000 0.997 28 G CA -0.416 44.623 45.100 -0.101 0.000 0.658 28 G HN 0.207 nan 8.290 nan 0.000 0.513 29 Y N 1.583 121.845 120.300 -0.064 0.000 2.309 29 Y HA 0.424 4.976 4.550 0.003 0.000 0.327 29 Y C 1.001 176.813 175.900 -0.148 0.000 1.172 29 Y CA -0.526 57.515 58.100 -0.098 0.000 1.280 29 Y CB 0.589 39.008 38.460 -0.068 0.000 1.234 29 Y HN 0.068 nan 8.280 nan 0.000 0.512 30 N N 1.923 120.549 118.700 -0.123 0.000 2.518 30 N HA 0.251 4.992 4.740 0.001 0.000 0.266 30 N C -1.178 174.205 175.510 -0.212 0.000 1.196 30 N CA -0.051 52.778 53.050 -0.367 0.000 0.947 30 N CB 1.383 39.242 38.487 -1.045 0.000 1.098 30 N HN 0.256 nan 8.380 nan 0.000 0.450 31 V N 0.904 120.814 119.914 -0.007 0.000 2.525 31 V HA 0.527 4.648 4.120 0.001 0.000 0.299 31 V C -0.103 176.102 176.094 0.185 0.000 1.034 31 V CA -1.133 61.239 62.300 0.119 0.000 0.863 31 V CB 1.487 33.336 31.823 0.044 0.000 0.999 31 V HN 0.752 nan 8.190 nan 0.000 0.423 32 A N 4.465 127.360 122.820 0.125 0.000 2.328 32 A HA 0.742 5.063 4.320 0.001 0.000 0.284 32 A C -0.363 177.082 177.584 -0.231 0.000 1.160 32 A CA -0.386 51.438 52.037 -0.355 0.000 0.818 32 A CB 0.943 19.567 19.000 -0.627 0.000 1.087 32 A HN 0.748 nan 8.150 nan 0.000 0.504 33 V N 5.183 124.953 119.914 -0.241 0.000 2.294 33 V HA 0.163 4.283 4.120 0.001 0.000 0.272 33 V C 0.466 176.555 176.094 -0.010 0.000 1.027 33 V CA -0.793 61.459 62.300 -0.079 0.000 0.823 33 V CB 0.658 32.464 31.823 -0.030 0.000 1.030 33 V HN 0.961 nan 8.190 nan 0.000 0.457 34 N N 5.081 123.773 118.700 -0.013 0.000 2.518 34 N HA 0.371 5.112 4.740 0.001 0.000 0.283 34 N C -1.104 174.469 175.510 0.106 0.000 1.119 34 N CA -0.135 52.916 53.050 0.001 0.000 0.983 34 N CB 1.628 40.078 38.487 -0.061 0.000 1.139 34 N HN 0.676 nan 8.380 nan 0.000 0.465 35 Y N -0.445 119.832 120.300 -0.039 0.000 2.625 35 Y HA 0.696 5.244 4.550 -0.004 0.000 0.338 35 Y C -0.390 175.499 175.900 -0.018 0.000 1.123 35 Y CA -0.941 57.143 58.100 -0.026 0.000 1.046 35 Y CB 1.045 39.493 38.460 -0.021 0.000 1.299 35 Y HN 0.374 nan 8.280 nan 0.000 0.464 36 A N 1.099 123.953 122.820 0.057 0.000 2.026 36 A HA 0.524 4.845 4.320 0.001 0.000 0.201 36 A C 1.273 178.918 177.584 0.103 0.000 1.318 36 A CA 0.699 52.722 52.037 -0.024 0.000 0.857 36 A CB -0.626 18.369 19.000 -0.009 0.000 0.939 36 A HN 1.092 nan 8.150 nan 0.000 0.476 37 G N -0.510 108.416 108.800 0.209 0.000 2.992 37 G HA2 0.315 4.276 3.960 0.001 0.000 0.195 37 G HA3 0.315 4.276 3.960 0.001 0.000 0.195 37 G C 0.496 175.520 174.900 0.207 0.000 2.032 37 G CA 0.702 45.900 45.100 0.164 0.000 0.831 37 G HN 0.406 nan 8.290 nan 0.000 0.647 38 S N 0.280 116.035 115.700 0.091 0.000 2.488 38 S HA 0.154 4.625 4.470 0.001 0.000 0.278 38 S C 1.418 175.905 174.600 -0.188 0.000 1.259 38 S CA -0.097 58.099 58.200 -0.007 0.000 1.061 38 S CB 1.065 64.246 63.200 -0.032 0.000 0.910 38 S HN 0.511 nan 8.310 nan 0.000 0.491 39 K N 3.888 124.175 120.400 -0.188 0.000 2.057 39 K HA -0.077 4.243 4.320 0.001 0.000 0.206 39 K C 1.290 177.689 176.600 -0.334 0.000 1.050 39 K CA 1.311 57.341 56.287 -0.428 0.000 0.935 39 K CB -0.105 32.329 32.500 -0.109 0.000 0.715 39 K HN 0.591 nan 8.250 nan 0.000 0.439 40 E N 1.021 121.119 120.200 -0.170 0.000 2.150 40 E HA -0.183 4.168 4.350 0.001 0.000 0.193 40 E C 1.875 178.400 176.600 -0.125 0.000 0.985 40 E CA 1.030 57.359 56.400 -0.118 0.000 0.814 40 E CB -0.051 29.610 29.700 -0.066 0.000 0.752 40 E HN 0.203 nan 8.360 nan 0.000 0.466 41 K N 1.253 121.570 120.400 -0.138 0.000 2.057 41 K HA -0.007 4.314 4.320 0.001 0.000 0.206 41 K C 1.927 178.440 176.600 -0.145 0.000 1.050 41 K CA 1.349 57.569 56.287 -0.112 0.000 0.935 41 K CB -0.444 32.005 32.500 -0.084 0.000 0.715 41 K HN 0.053 nan 8.250 nan 0.000 0.439 42 A N 1.099 123.759 122.820 -0.266 0.000 1.902 42 A HA -0.144 4.176 4.320 0.001 0.000 0.217 42 A C 1.891 179.367 177.584 -0.181 0.000 1.181 42 A CA 1.705 53.573 52.037 -0.281 0.000 0.623 42 A CB -0.532 18.079 19.000 -0.648 0.000 0.818 42 A HN 0.366 nan 8.150 nan 0.000 0.443 43 E N 0.105 120.193 120.200 -0.187 0.000 2.110 43 E HA -0.149 4.201 4.350 0.001 0.000 0.193 43 E C 2.287 178.857 176.600 -0.050 0.000 0.988 43 E CA 1.193 57.539 56.400 -0.090 0.000 0.804 43 E CB -0.617 29.037 29.700 -0.076 0.000 0.745 43 E HN 0.599 nan 8.360 nan 0.000 0.458 44 A N 1.116 123.901 122.820 -0.059 0.000 1.902 44 A HA -0.128 4.193 4.320 0.001 0.000 0.217 44 A C 2.624 180.194 177.584 -0.024 0.000 1.181 44 A CA 1.367 53.383 52.037 -0.035 0.000 0.623 44 A CB -0.613 18.365 19.000 -0.037 0.000 0.818 44 A HN 0.136 nan 8.150 nan 0.000 0.443 45 V N -0.440 119.453 119.914 -0.034 0.000 2.358 45 V HA -0.214 3.906 4.120 0.001 0.000 0.246 45 V C 2.554 178.646 176.094 -0.004 0.000 1.047 45 V CA 1.862 64.151 62.300 -0.019 0.000 1.035 45 V CB -0.742 31.066 31.823 -0.024 0.000 0.658 45 V HN 0.363 nan 8.190 nan 0.000 0.452 46 V N 0.099 120.011 119.914 -0.003 0.000 2.392 46 V HA -0.293 3.828 4.120 0.001 0.000 0.249 46 V C 2.549 178.664 176.094 0.035 0.000 1.059 46 V CA 2.369 64.684 62.300 0.026 0.000 1.051 46 V CB -0.555 31.294 31.823 0.042 0.000 0.658 46 V HN 0.619 nan 8.190 nan 0.000 0.455 47 E N 0.366 120.578 120.200 0.020 0.000 2.107 47 E HA -0.190 4.160 4.350 0.001 0.000 0.191 47 E C 2.123 178.735 176.600 0.019 0.000 0.982 47 E CA 1.404 57.817 56.400 0.022 0.000 0.809 47 E CB -0.191 29.517 29.700 0.012 0.000 0.756 47 E HN 0.668 nan 8.360 nan 0.000 0.459 48 E N -0.084 120.124 120.200 0.013 0.000 2.110 48 E HA -0.166 4.184 4.350 0.001 0.000 0.193 48 E C 2.128 178.740 176.600 0.019 0.000 0.988 48 E CA 1.287 57.694 56.400 0.013 0.000 0.804 48 E CB -0.148 29.556 29.700 0.007 0.000 0.745 48 E HN 0.376 nan 8.360 nan 0.000 0.458 49 I N 1.053 121.637 120.570 0.024 0.000 2.252 49 I HA -0.262 3.908 4.170 0.001 0.000 0.245 49 I C 2.193 178.331 176.117 0.036 0.000 1.102 49 I CA 1.133 62.452 61.300 0.031 0.000 1.385 49 I CB -0.166 37.857 38.000 0.038 0.000 1.064 49 I HN 0.001 nan 8.210 nan 0.000 0.414 50 K N 0.943 121.368 120.400 0.042 0.000 2.209 50 K HA -0.104 4.217 4.320 0.001 0.000 0.204 50 K C 2.111 178.729 176.600 0.029 0.000 1.048 50 K CA 1.284 57.597 56.287 0.043 0.000 0.940 50 K CB -0.203 32.327 32.500 0.050 0.000 0.729 50 K HN 0.304 nan 8.250 nan 0.000 0.451 51 A N 1.374 124.208 122.820 0.024 0.000 2.121 51 A HA -0.113 4.207 4.320 0.001 0.000 0.218 51 A C 1.497 179.090 177.584 0.016 0.000 1.154 51 A CA 1.182 53.230 52.037 0.018 0.000 0.679 51 A CB -0.043 18.966 19.000 0.015 0.000 0.795 51 A HN 0.057 nan 8.150 nan 0.000 0.458 52 K N -1.118 119.293 120.400 0.018 0.000 2.426 52 K HA 0.130 4.451 4.320 0.001 0.000 0.193 52 K C 1.098 177.705 176.600 0.012 0.000 1.028 52 K CA 0.735 57.032 56.287 0.016 0.000 1.047 52 K CB -0.213 32.299 32.500 0.021 0.000 0.821 52 K HN 0.789 nan 8.250 nan 0.000 0.513 53 G N 1.545 110.352 108.800 0.013 0.000 2.132 53 G HA2 -0.240 3.721 3.960 0.001 0.000 0.228 53 G HA3 -0.240 3.721 3.960 0.001 0.000 0.228 53 G C 0.182 175.083 174.900 0.002 0.000 1.000 53 G CA 0.341 45.446 45.100 0.007 0.000 0.693 53 G HN 0.240 nan 8.290 nan 0.000 0.515 54 V N -3.193 116.725 119.914 0.007 0.000 3.166 54 V HA 0.907 5.028 4.120 0.001 0.000 0.317 54 V C 0.171 176.276 176.094 0.020 0.000 1.136 54 V CA -0.902 61.394 62.300 -0.007 0.000 1.035 54 V CB 2.028 33.840 31.823 -0.018 0.000 1.110 54 V HN 0.139 nan 8.190 nan 0.000 0.450 55 D N 0.479 120.882 120.400 0.005 0.000 2.283 55 D HA 0.676 5.317 4.640 0.001 0.000 0.248 55 D C -0.418 176.002 176.300 0.200 0.000 1.072 55 D CA 0.527 54.592 54.000 0.108 0.000 0.929 55 D CB 1.682 42.568 40.800 0.142 0.000 1.182 55 D HN 1.005 nan 8.370 nan 0.000 0.433 56 S N 0.941 116.850 115.700 0.348 0.000 2.552 56 S HA 0.675 5.146 4.470 0.001 0.000 0.272 56 S C -1.799 173.064 174.600 0.438 0.000 1.150 56 S CA -0.776 57.644 58.200 0.366 0.000 0.849 56 S CB 0.156 63.456 63.200 0.168 0.000 1.113 56 S HN 0.405 nan 8.310 nan 0.000 0.458 57 F N 0.741 120.788 119.950 0.162 0.000 2.713 57 F HA 0.909 5.437 4.527 0.002 0.000 0.311 57 F C -0.778 175.068 175.800 0.077 0.000 1.141 57 F CA -1.012 57.036 58.000 0.079 0.000 0.939 57 F CB 0.803 39.818 39.000 0.024 0.000 1.325 57 F HN 0.730 nan 8.300 nan 0.000 0.453 58 A N 2.180 125.082 122.820 0.137 0.000 2.312 58 A HA 0.873 5.194 4.320 0.001 0.000 0.326 58 A C -0.997 176.730 177.584 0.238 0.000 1.172 58 A CA -0.822 51.290 52.037 0.124 0.000 0.821 58 A CB 0.727 19.825 19.000 0.163 0.000 1.166 58 A HN 0.740 nan 8.150 nan 0.000 0.493 59 I N 1.223 121.882 120.570 0.149 0.000 2.499 59 I HA 0.267 4.437 4.170 0.001 0.000 0.288 59 I C -0.419 175.542 176.117 -0.259 0.000 1.048 59 I CA -0.697 60.632 61.300 0.048 0.000 1.062 59 I CB 2.134 40.129 38.000 -0.008 0.000 1.238 59 I HN 0.788 nan 8.210 nan 0.000 0.426 60 Q N 5.537 125.079 119.800 -0.430 0.000 2.295 60 Q HA 0.724 5.064 4.340 0.001 0.000 0.259 60 Q C -1.107 174.671 176.000 -0.371 0.000 0.976 60 Q CA -0.121 55.209 55.803 -0.788 0.000 0.923 60 Q CB 1.385 29.778 28.738 -0.576 0.000 1.185 60 Q HN 0.783 nan 8.270 nan 0.000 0.410 61 A N 4.414 127.033 122.820 -0.334 0.000 2.555 61 A HA 0.413 4.734 4.320 0.001 0.000 0.297 61 A C -1.570 175.932 177.584 -0.138 0.000 1.060 61 A CA -0.903 51.026 52.037 -0.179 0.000 0.710 61 A CB 1.249 20.171 19.000 -0.129 0.000 1.282 61 A HN 0.716 nan 8.150 nan 0.000 0.399 62 N N 1.942 120.586 118.700 -0.093 0.000 2.406 62 N HA 0.211 4.951 4.740 0.001 0.000 0.251 62 N C 1.296 176.777 175.510 -0.048 0.000 1.069 62 N CA 0.319 53.332 53.050 -0.062 0.000 0.947 62 N CB 1.455 39.915 38.487 -0.044 0.000 1.111 62 N HN 0.995 nan 8.380 nan 0.000 0.497 63 V N 2.354 122.242 119.914 -0.043 0.000 2.913 63 V HA -0.051 4.069 4.120 0.001 0.000 0.260 63 V C 1.845 177.930 176.094 -0.016 0.000 1.098 63 V CA 1.695 63.975 62.300 -0.033 0.000 1.121 63 V CB -1.165 30.640 31.823 -0.031 0.000 0.714 63 V HN 0.578 nan 8.190 nan 0.000 0.487 64 A N -0.093 122.720 122.820 -0.012 0.000 2.168 64 A HA -0.044 4.277 4.320 0.001 0.000 0.215 64 A C 1.311 178.900 177.584 0.009 0.000 1.152 64 A CA 1.099 53.136 52.037 0.001 0.000 0.716 64 A CB -0.398 18.599 19.000 -0.005 0.000 0.794 64 A HN 0.624 nan 8.150 nan 0.000 0.465 65 D N -0.225 120.172 120.400 -0.004 0.000 2.392 65 D HA 0.524 5.164 4.640 0.001 0.000 0.228 65 D C 1.079 177.376 176.300 -0.005 0.000 1.074 65 D CA 0.407 54.406 54.000 -0.002 0.000 0.838 65 D CB 1.545 42.338 40.800 -0.012 0.000 1.067 65 D HN 0.080 nan 8.370 nan 0.000 0.511 66 A N 4.279 127.104 122.820 0.009 0.000 1.978 66 A HA -0.196 4.125 4.320 0.001 0.000 0.220 66 A C 1.623 179.198 177.584 -0.015 0.000 1.170 66 A CA 1.288 53.325 52.037 0.000 0.000 0.636 66 A CB -0.022 18.992 19.000 0.024 0.000 0.810 66 A HN 0.556 nan 8.150 nan 0.000 0.448 67 D N -0.185 120.209 120.400 -0.010 0.000 2.097 67 D HA -0.118 4.523 4.640 0.001 0.000 0.197 67 D C 1.944 178.230 176.300 -0.023 0.000 0.984 67 D CA 1.460 55.451 54.000 -0.014 0.000 0.826 67 D CB -0.429 40.365 40.800 -0.010 0.000 0.973 67 D HN 0.649 nan 8.370 nan 0.000 0.460 68 E N 0.320 120.504 120.200 -0.026 0.000 2.110 68 E HA -0.100 4.251 4.350 0.001 0.000 0.193 68 E C 2.281 178.856 176.600 -0.042 0.000 0.988 68 E CA 0.521 56.899 56.400 -0.037 0.000 0.804 68 E CB 0.133 29.806 29.700 -0.044 0.000 0.745 68 E HN 0.083 nan 8.360 nan 0.000 0.458 69 V N 1.732 121.621 119.914 -0.042 0.000 2.358 69 V HA -0.260 3.861 4.120 0.001 0.000 0.246 69 V C 2.394 178.460 176.094 -0.046 0.000 1.047 69 V CA 1.796 64.066 62.300 -0.049 0.000 1.035 69 V CB -0.424 31.366 31.823 -0.055 0.000 0.658 69 V HN 0.206 nan 8.190 nan 0.000 0.452 70 K N 0.524 120.899 120.400 -0.042 0.000 2.057 70 K HA -0.085 4.236 4.320 0.001 0.000 0.207 70 K C 1.267 177.849 176.600 -0.030 0.000 1.049 70 K CA 1.184 57.448 56.287 -0.038 0.000 0.931 70 K CB -0.255 32.226 32.500 -0.032 0.000 0.714 70 K HN 0.474 nan 8.250 nan 0.000 0.440 74 K N 1.627 122.021 120.400 -0.010 0.000 2.063 74 K HA -0.238 4.082 4.320 0.001 0.000 0.208 74 K C 1.838 178.429 176.600 -0.015 0.000 1.048 74 K CA 2.510 58.790 56.287 -0.012 0.000 0.928 74 K CB 0.301 32.791 32.500 -0.017 0.000 0.713 74 K HN 0.190 nan 8.250 nan 0.000 0.442 75 E N 0.138 120.333 120.200 -0.009 0.000 2.072 75 E HA -0.123 4.227 4.350 0.001 0.000 0.191 75 E C 1.760 178.348 176.600 -0.020 0.000 0.985 75 E CA 1.265 57.651 56.400 -0.023 0.000 0.801 75 E CB -0.080 29.633 29.700 0.022 0.000 0.750 75 E HN 0.135 nan 8.360 nan 0.000 0.452 76 V N -0.166 119.776 119.914 0.048 0.000 2.295 76 V HA -0.252 3.869 4.120 0.001 0.000 0.246 76 V C 2.378 178.466 176.094 -0.010 0.000 1.049 76 V CA 1.680 63.992 62.300 0.020 0.000 1.024 76 V CB -0.461 31.380 31.823 0.031 0.000 0.648 76 V HN 0.196 nan 8.190 nan 0.000 0.447 77 V N -0.462 119.469 119.914 0.030 0.000 2.358 77 V HA -0.240 3.880 4.120 0.001 0.000 0.246 77 V C 2.659 178.770 176.094 0.029 0.000 1.047 77 V CA 2.244 64.577 62.300 0.055 0.000 1.035 77 V CB -0.665 31.180 31.823 0.037 0.000 0.658 77 V HN 0.621 nan 8.190 nan 0.000 0.452 78 S N -0.757 114.932 115.700 -0.019 0.000 2.370 78 S HA -0.311 4.160 4.470 0.001 0.000 0.226 78 S C 2.045 176.609 174.600 -0.060 0.000 1.033 78 S CA 2.296 60.472 58.200 -0.041 0.000 1.011 78 S CB -0.130 63.030 63.200 -0.068 0.000 0.852 78 S HN 0.618 nan 8.310 nan 0.000 0.457 79 Q N -1.089 118.627 119.800 -0.139 0.000 2.163 79 Q HA 0.202 4.543 4.340 0.001 0.000 0.198 79 Q C 1.219 177.263 176.000 0.073 0.000 0.954 79 Q CA 1.312 56.986 55.803 -0.214 0.000 0.851 79 Q CB -0.101 28.241 28.738 -0.659 0.000 0.928 79 Q HN 0.596 nan 8.270 nan 0.000 0.459 80 F N -2.073 117.919 119.950 0.070 0.000 2.678 80 F HA 0.398 4.926 4.527 0.001 0.000 0.291 80 F C 1.668 177.499 175.800 0.053 0.000 1.123 80 F CA 0.600 58.652 58.000 0.086 0.000 1.395 80 F CB 0.381 39.461 39.000 0.134 0.000 1.121 80 F HN 0.198 nan 8.300 nan 0.000 0.592 81 G N 0.221 109.151 108.800 0.217 0.000 2.217 81 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 81 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 81 G C 0.327 175.295 174.900 0.114 0.000 0.990 81 G CA 0.440 45.616 45.100 0.126 0.000 0.627 81 G HN 0.719 nan 8.290 nan 0.000 0.522 82 S N -1.725 114.071 115.700 0.160 0.000 2.661 82 S HA 0.768 5.239 4.470 0.001 0.000 0.268 82 S C -1.665 173.030 174.600 0.160 0.000 1.162 82 S CA -0.286 57.989 58.200 0.125 0.000 0.817 82 S CB 2.194 65.452 63.200 0.096 0.000 1.141 82 S HN 1.622 nan 8.310 nan 0.000 0.477 83 L N 1.509 122.802 121.223 0.116 0.000 2.529 83 L HA 0.592 4.933 4.340 0.001 0.000 0.260 83 L C -0.681 176.240 176.870 0.085 0.000 0.997 83 L CA -0.132 54.778 54.840 0.115 0.000 0.885 83 L CB 1.254 43.360 42.059 0.078 0.000 1.185 83 L HN 0.839 nan 8.230 nan 0.000 0.442 84 D N 2.653 123.118 120.400 0.108 0.000 2.324 84 D HA 0.165 4.806 4.640 0.001 0.000 0.212 84 D C -0.062 176.278 176.300 0.068 0.000 0.984 84 D CA 0.851 54.913 54.000 0.103 0.000 0.885 84 D CB 1.170 42.068 40.800 0.164 0.000 0.996 84 D HN 0.250 nan 8.370 nan 0.000 0.505 85 V N 1.935 121.864 119.914 0.026 0.000 2.577 85 V HA 0.316 4.437 4.120 0.001 0.000 0.303 85 V C -0.921 175.131 176.094 -0.071 0.000 1.042 85 V CA -0.915 61.341 62.300 -0.074 0.000 0.872 85 V CB 2.649 34.309 31.823 -0.273 0.000 0.998 85 V HN -0.047 nan 8.190 nan 0.000 0.423 86 L N 6.526 127.711 121.223 -0.063 0.000 2.325 86 L HA 0.764 5.105 4.340 0.001 0.000 0.281 86 L C -0.767 176.063 176.870 -0.067 0.000 1.004 86 L CA -0.081 54.725 54.840 -0.056 0.000 0.823 86 L CB 1.853 43.887 42.059 -0.043 0.000 1.236 86 L HN 0.436 nan 8.230 nan 0.000 0.415 87 V N 4.854 124.726 119.914 -0.069 0.000 2.334 87 V HA 0.379 4.500 4.120 0.001 0.000 0.281 87 V C -0.100 175.965 176.094 -0.047 0.000 1.016 87 V CA -0.526 61.737 62.300 -0.062 0.000 0.832 87 V CB 1.094 32.875 31.823 -0.070 0.000 0.999 87 V HN 0.788 nan 8.190 nan 0.000 0.439 88 N N 3.738 122.413 118.700 -0.042 0.000 2.719 88 N HA 0.148 4.889 4.740 0.001 0.000 0.243 88 N C 0.874 176.368 175.510 -0.027 0.000 1.104 88 N CA -0.210 52.819 53.050 -0.035 0.000 0.981 88 N CB 0.234 38.700 38.487 -0.035 0.000 1.290 88 N HN 0.747 nan 8.380 nan 0.000 0.513 89 N N 1.631 120.318 118.700 -0.021 0.000 2.348 89 N HA 0.103 4.844 4.740 0.001 0.000 0.183 89 N C 0.044 175.556 175.510 0.003 0.000 1.094 89 N CA -0.248 52.797 53.050 -0.008 0.000 0.885 89 N CB 0.428 38.910 38.487 -0.007 0.000 1.065 89 N HN 0.395 nan 8.380 nan 0.000 0.472 90 A N -0.052 122.766 122.820 -0.002 0.000 2.540 90 A HA 0.535 4.856 4.320 0.001 0.000 0.239 90 A C 0.550 178.142 177.584 0.014 0.000 1.061 90 A CA 0.641 52.681 52.037 0.005 0.000 0.758 90 A CB -0.396 18.601 19.000 -0.006 0.000 0.991 90 A HN 0.428 nan 8.150 nan 0.000 0.502 91 G N 0.653 109.472 108.800 0.033 0.000 2.616 91 G HA2 0.571 4.532 3.960 0.001 0.000 0.294 91 G HA3 0.571 4.532 3.960 0.001 0.000 0.294 91 G C -0.895 174.052 174.900 0.078 0.000 1.489 91 G CA -0.088 45.051 45.100 0.065 0.000 0.836 91 G HN 1.538 nan 8.290 nan 0.000 0.527 92 I N -1.538 119.089 120.570 0.095 0.000 3.042 92 I HA 0.952 5.123 4.170 0.001 0.000 0.310 92 I C -0.135 176.025 176.117 0.072 0.000 1.117 92 I CA -1.134 60.197 61.300 0.052 0.000 1.003 92 I CB 2.598 40.608 38.000 0.018 0.000 1.228 92 I HN 0.658 nan 8.210 nan 0.000 0.443 93 T N 0.323 114.854 114.554 -0.039 0.000 2.887 93 T HA 0.646 4.996 4.350 0.001 0.000 0.288 93 T C -0.410 174.262 174.700 -0.046 0.000 1.021 93 T CA -0.928 61.119 62.100 -0.088 0.000 1.000 93 T CB 1.876 70.571 68.868 -0.289 0.000 1.034 93 T HN 0.799 nan 8.240 nan 0.000 0.467 94 R N 2.078 122.567 120.500 -0.019 0.000 2.721 94 R HA 0.274 4.615 4.340 0.001 0.000 0.272 94 R C -1.371 174.935 176.300 0.009 0.000 1.721 94 R CA -0.736 55.361 56.100 -0.005 0.000 1.325 94 R CB 0.829 31.136 30.300 0.012 0.000 1.271 94 R HN 0.661 nan 8.270 nan 0.000 0.556 95 D N 1.384 121.777 120.400 -0.012 0.000 2.341 95 D HA 0.289 4.930 4.640 0.001 0.000 0.245 95 D C 0.024 176.335 176.300 0.018 0.000 1.106 95 D CA 0.306 54.306 54.000 0.000 0.000 0.905 95 D CB 0.911 41.694 40.800 -0.029 0.000 1.202 95 D HN 0.225 nan 8.370 nan 0.000 0.426 96 N N 0.098 118.819 118.700 0.035 0.000 3.452 96 N HA 0.167 4.907 4.740 0.001 0.000 0.231 96 N C -1.100 174.436 175.510 0.043 0.000 1.264 96 N CA -0.544 52.527 53.050 0.035 0.000 0.928 96 N CB 1.140 39.652 38.487 0.042 0.000 1.547 96 N HN 0.177 nan 8.380 nan 0.000 0.509 97 L N 1.732 122.975 121.223 0.033 0.000 2.467 97 L HA 0.248 4.589 4.340 0.001 0.000 0.270 97 L C 1.308 178.203 176.870 0.041 0.000 1.205 97 L CA -0.301 54.560 54.840 0.035 0.000 0.828 97 L CB 0.263 42.337 42.059 0.024 0.000 1.101 97 L HN 0.458 nan 8.230 nan 0.000 0.479 103 E N 1.441 121.686 120.200 0.075 0.000 2.085 103 E HA -0.251 4.100 4.350 0.001 0.000 0.194 103 E C 1.520 178.212 176.600 0.154 0.000 0.994 103 E CA 1.904 58.366 56.400 0.103 0.000 0.801 103 E CB 0.295 30.029 29.700 0.056 0.000 0.743 103 E HN 0.533 nan 8.360 nan 0.000 0.453 104 Q N 0.335 120.197 119.800 0.103 0.000 2.224 104 Q HA -0.189 4.152 4.340 0.001 0.000 0.203 104 Q C 1.483 177.538 176.000 0.092 0.000 0.970 104 Q CA 1.322 57.179 55.803 0.090 0.000 0.865 104 Q CB -0.210 28.561 28.738 0.055 0.000 0.922 104 Q HN 0.418 nan 8.270 nan 0.000 0.445 105 E N 0.323 120.587 120.200 0.106 0.000 2.106 105 E HA -0.123 4.228 4.350 0.001 0.000 0.192 105 E C 1.751 178.426 176.600 0.124 0.000 0.984 105 E CA 0.937 57.395 56.400 0.096 0.000 0.806 105 E CB -0.298 29.458 29.700 0.093 0.000 0.750 105 E HN 0.496 nan 8.360 nan 0.000 0.458 106 W N 2.382 123.692 121.300 0.016 0.000 2.378 106 W HA -0.186 4.478 4.660 0.006 0.000 0.313 106 W C 1.181 177.708 176.519 0.014 0.000 1.197 106 W CA 1.464 58.819 57.345 0.017 0.000 1.304 106 W CB -0.251 29.215 29.460 0.010 0.000 1.148 106 W HN 0.024 nan 8.180 nan 0.000 0.494 107 D N 0.515 121.025 120.400 0.183 0.000 2.117 107 D HA -0.203 4.438 4.640 0.001 0.000 0.197 107 D C 1.645 177.913 176.300 -0.053 0.000 0.987 107 D CA 1.896 55.946 54.000 0.083 0.000 0.829 107 D CB -0.783 40.103 40.800 0.144 0.000 0.961 107 D HN 0.123 nan 8.370 nan 0.000 0.460 108 D N -0.133 120.250 120.400 -0.028 0.000 2.097 108 D HA -0.106 4.535 4.640 0.001 0.000 0.195 108 D C 2.116 178.367 176.300 -0.082 0.000 0.989 108 D CA 0.469 54.447 54.000 -0.036 0.000 0.827 108 D CB 0.030 40.825 40.800 -0.010 0.000 0.966 108 D HN -0.013 nan 8.370 nan 0.000 0.456 109 V N 0.307 120.143 119.914 -0.130 0.000 2.358 109 V HA -0.186 3.935 4.120 0.001 0.000 0.246 109 V C 2.378 178.326 176.094 -0.244 0.000 1.047 109 V CA 0.915 63.124 62.300 -0.152 0.000 1.035 109 V CB -0.249 31.488 31.823 -0.143 0.000 0.658 109 V HN 0.159 nan 8.190 nan 0.000 0.452 110 I N 0.376 120.700 120.570 -0.410 0.000 2.252 110 I HA -0.186 3.985 4.170 0.001 0.000 0.245 110 I C 2.078 178.082 176.117 -0.188 0.000 1.102 110 I CA 1.572 62.634 61.300 -0.397 0.000 1.385 110 I CB -0.579 37.073 38.000 -0.581 0.000 1.064 110 I HN 0.270 nan 8.210 nan 0.000 0.414 111 D N -0.475 119.848 120.400 -0.129 0.000 2.117 111 D HA -0.110 4.530 4.640 0.001 0.000 0.198 111 D C 2.279 178.553 176.300 -0.044 0.000 0.982 111 D CA 1.460 55.425 54.000 -0.058 0.000 0.828 111 D CB -0.261 40.522 40.800 -0.027 0.000 0.967 111 D HN 0.246 nan 8.370 nan 0.000 0.464 112 T N 0.247 114.769 114.554 -0.053 0.000 2.770 112 T HA -0.048 4.303 4.350 0.001 0.000 0.263 112 T C 1.678 176.355 174.700 -0.038 0.000 1.039 112 T CA 0.966 63.045 62.100 -0.035 0.000 1.142 112 T CB -0.221 68.631 68.868 -0.026 0.000 0.868 112 T HN 0.224 nan 8.240 nan 0.000 0.435 113 N N 0.179 118.840 118.700 -0.065 0.000 2.251 113 N HA 0.082 4.823 4.740 0.001 0.000 0.181 113 N C 1.600 177.062 175.510 -0.081 0.000 1.019 113 N CA 0.521 53.526 53.050 -0.076 0.000 0.862 113 N CB 0.057 38.471 38.487 -0.121 0.000 0.992 113 N HN 0.092 nan 8.380 nan 0.000 0.429 114 L N 1.443 122.611 121.223 -0.092 0.000 2.262 114 L HA 0.133 4.474 4.340 0.001 0.000 0.197 114 L C 2.024 178.895 176.870 0.003 0.000 1.073 114 L CA 1.450 56.250 54.840 -0.066 0.000 0.800 114 L CB -0.382 41.612 42.059 -0.107 0.000 0.987 114 L HN -0.156 nan 8.230 nan 0.000 0.470 115 K N -0.670 119.729 120.400 -0.000 0.000 2.147 115 K HA -0.107 4.214 4.320 0.001 0.000 0.205 115 K C 1.847 178.522 176.600 0.126 0.000 1.049 115 K CA 1.270 57.605 56.287 0.080 0.000 0.936 115 K CB -0.398 32.129 32.500 0.044 0.000 0.722 115 K HN 0.491 nan 8.250 nan 0.000 0.446 116 G N 0.344 109.172 108.800 0.047 0.000 2.402 116 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 116 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 116 G C 1.441 176.353 174.900 0.021 0.000 1.162 116 G CA 0.739 45.854 45.100 0.024 0.000 0.777 116 G HN 0.180 nan 8.290 nan 0.000 0.539 117 V N 0.525 120.455 119.914 0.027 0.000 2.343 117 V HA -0.120 4.001 4.120 0.001 0.000 0.247 117 V C 2.320 178.441 176.094 0.044 0.000 1.051 117 V CA 1.781 64.091 62.300 0.017 0.000 1.036 117 V CB -0.656 31.172 31.823 0.009 0.000 0.654 117 V HN 0.393 nan 8.190 nan 0.000 0.451 118 F N 2.031 121.958 119.950 -0.039 0.000 2.095 118 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 118 F C 2.296 178.081 175.800 -0.026 0.000 1.104 118 F CA 2.087 60.068 58.000 -0.030 0.000 1.232 118 F CB -0.502 38.482 39.000 -0.027 0.000 0.987 118 F HN 0.176 nan 8.300 nan 0.000 0.475 119 N N 0.296 118.916 118.700 -0.133 0.000 2.069 119 N HA -0.208 4.533 4.740 0.001 0.000 0.191 119 N C 2.085 177.452 175.510 -0.238 0.000 1.031 119 N CA 1.956 54.868 53.050 -0.230 0.000 0.852 119 N CB -1.181 37.283 38.487 -0.039 0.000 1.018 119 N HN 0.380 nan 8.380 nan 0.000 0.423 120 C N 0.757 119.971 119.300 -0.143 0.000 2.453 120 C HA 0.051 4.512 4.460 0.001 0.000 0.277 120 C C 2.776 177.684 174.990 -0.138 0.000 1.262 120 C CA -0.056 58.894 59.018 -0.115 0.000 1.718 120 C CB -1.040 26.656 27.740 -0.073 0.000 2.031 120 C HN 0.404 nan 8.230 nan 0.000 0.480 121 I N 0.522 121.000 120.570 -0.154 0.000 2.163 121 I HA -0.309 3.862 4.170 0.001 0.000 0.243 121 I C 2.797 178.790 176.117 -0.207 0.000 1.085 121 I CA 1.823 63.034 61.300 -0.148 0.000 1.347 121 I CB -0.736 37.197 38.000 -0.112 0.000 1.044 121 I HN 0.487 nan 8.210 nan 0.000 0.408 122 Q N 0.989 120.562 119.800 -0.378 0.000 2.061 122 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 122 Q C 2.064 177.932 176.000 -0.221 0.000 0.984 122 Q CA 1.519 57.092 55.803 -0.384 0.000 0.846 122 Q CB 0.152 28.471 28.738 -0.699 0.000 0.902 122 Q HN 0.268 nan 8.270 nan 0.000 0.421 123 K N -0.221 120.062 120.400 -0.196 0.000 2.288 123 K HA 0.000 4.321 4.320 0.001 0.000 0.201 123 K C 1.674 178.224 176.600 -0.083 0.000 1.048 123 K CA 0.980 57.195 56.287 -0.119 0.000 0.956 123 K CB -0.161 32.279 32.500 -0.100 0.000 0.746 123 K HN 0.279 nan 8.250 nan 0.000 0.461 124 A N 0.615 123.383 122.820 -0.085 0.000 2.021 124 A HA -0.037 4.284 4.320 0.001 0.000 0.216 124 A C 2.172 179.729 177.584 -0.045 0.000 1.163 124 A CA 1.292 53.297 52.037 -0.054 0.000 0.676 124 A CB -0.578 18.392 19.000 -0.050 0.000 0.818 124 A HN 0.219 nan 8.150 nan 0.000 0.453 125 T N 1.156 115.674 114.554 -0.061 0.000 2.684 125 T HA -0.090 4.261 4.350 0.001 0.000 0.267 125 T C -0.213 174.469 174.700 -0.029 0.000 1.036 125 T CA 1.944 64.017 62.100 -0.046 0.000 1.148 125 T CB -1.072 67.763 68.868 -0.056 0.000 0.863 125 T HN 0.387 nan 8.240 nan 0.000 0.436 126 P HA -0.053 nan 4.420 nan 0.000 0.216 126 P C 0.902 178.197 177.300 -0.010 0.000 1.150 126 P CA 0.964 64.052 63.100 -0.019 0.000 0.837 126 P CB -0.019 31.669 31.700 -0.021 0.000 0.786 130 R N 1.198 121.700 120.500 0.004 0.000 2.092 130 R HA -0.032 4.309 4.340 0.001 0.000 0.231 130 R C 1.774 178.079 176.300 0.009 0.000 1.119 130 R CA 1.292 57.396 56.100 0.006 0.000 0.970 130 R CB -0.445 29.859 30.300 0.007 0.000 0.864 130 R HN 0.519 nan 8.270 nan 0.000 0.440 131 Q N 0.330 120.137 119.800 0.012 0.000 2.230 131 Q HA 0.040 4.381 4.340 0.001 0.000 0.202 131 Q C 0.015 176.021 176.000 0.011 0.000 0.963 131 Q CA 0.274 56.086 55.803 0.014 0.000 0.866 131 Q CB 0.039 28.789 28.738 0.020 0.000 0.931 131 Q HN 0.202 nan 8.270 nan 0.000 0.452 132 R N 0.395 120.901 120.500 0.009 0.000 3.525 132 R HA -0.155 4.186 4.340 0.001 0.000 0.276 132 R C -0.920 175.386 176.300 0.010 0.000 1.116 132 R CA 0.607 56.712 56.100 0.008 0.000 0.745 132 R CB -2.419 27.886 30.300 0.008 0.000 1.185 132 R HN 0.405 nan 8.270 nan 0.000 0.454 133 S N -2.318 113.388 115.700 0.011 0.000 2.578 133 S HA 0.827 5.298 4.470 0.001 0.000 0.272 133 S C -0.377 174.232 174.600 0.015 0.000 1.145 133 S CA -0.283 57.925 58.200 0.013 0.000 0.835 133 S CB 2.703 65.912 63.200 0.016 0.000 1.104 133 S HN 0.829 nan 8.310 nan 0.000 0.458 134 G N -0.435 108.373 108.800 0.014 0.000 2.358 134 G HA2 0.666 4.627 3.960 0.001 0.000 0.303 134 G HA3 0.666 4.627 3.960 0.001 0.000 0.303 134 G C -1.240 173.660 174.900 0.001 0.000 1.537 134 G CA -0.106 45.003 45.100 0.014 0.000 0.928 134 G HN 1.802 nan 8.290 nan 0.000 0.656 135 A N 0.455 123.271 122.820 -0.006 0.000 2.359 135 A HA 0.838 5.159 4.320 0.001 0.000 0.303 135 A C -0.554 177.006 177.584 -0.040 0.000 1.066 135 A CA -0.546 51.474 52.037 -0.027 0.000 0.730 135 A CB 0.938 19.917 19.000 -0.035 0.000 1.211 135 A HN 0.891 nan 8.150 nan 0.000 0.439 136 I N 2.726 123.272 120.570 -0.041 0.000 2.378 136 I HA 0.426 4.597 4.170 0.001 0.000 0.291 136 I C -1.121 174.968 176.117 -0.047 0.000 0.992 136 I CA -0.531 60.743 61.300 -0.044 0.000 1.154 136 I CB 1.746 39.723 38.000 -0.039 0.000 1.315 136 I HN 0.481 nan 8.210 nan 0.000 0.448 137 I N 6.431 126.970 120.570 -0.051 0.000 2.439 137 I HA 0.312 4.483 4.170 0.001 0.000 0.285 137 I C -0.485 175.606 176.117 -0.043 0.000 1.021 137 I CA -0.361 60.911 61.300 -0.047 0.000 1.091 137 I CB 1.302 39.272 38.000 -0.049 0.000 1.242 137 I HN 0.441 nan 8.210 nan 0.000 0.439 138 N N 6.510 125.186 118.700 -0.041 0.000 2.443 138 N HA 0.441 5.182 4.740 0.001 0.000 0.295 138 N C -0.975 174.509 175.510 -0.043 0.000 1.076 138 N CA -0.628 52.398 53.050 -0.040 0.000 0.919 138 N CB 2.277 40.740 38.487 -0.040 0.000 1.176 138 N HN 0.325 nan 8.380 nan 0.000 0.487 139 L N 1.351 122.551 121.223 -0.038 0.000 2.281 139 L HA 0.262 4.603 4.340 0.001 0.000 0.285 139 L C 1.141 177.979 176.870 -0.053 0.000 1.074 139 L CA 0.336 55.156 54.840 -0.033 0.000 0.817 139 L CB 0.944 42.997 42.059 -0.010 0.000 1.168 139 L HN 0.566 nan 8.230 nan 0.000 0.434 140 S N 2.759 118.421 115.700 -0.064 0.000 2.869 140 S HA 0.687 5.157 4.470 0.001 0.000 0.237 140 S C -0.218 174.355 174.600 -0.045 0.000 1.077 140 S CA -0.190 57.956 58.200 -0.090 0.000 1.140 140 S CB 1.508 64.645 63.200 -0.106 0.000 1.187 140 S HN 0.683 nan 8.310 nan 0.000 0.571 141 S N -1.150 114.528 115.700 -0.037 0.000 2.565 141 S HA 0.301 4.771 4.470 0.001 0.000 0.274 141 S C 0.290 174.913 174.600 0.038 0.000 1.144 141 S CA 0.027 58.257 58.200 0.049 0.000 0.849 141 S CB 0.882 64.184 63.200 0.170 0.000 1.103 141 S HN 0.857 nan 8.310 nan 0.000 0.455 142 V N 3.972 123.919 119.914 0.056 0.000 2.453 142 V HA -0.123 3.998 4.120 0.001 0.000 0.252 142 V C 2.180 178.236 176.094 -0.064 0.000 1.068 142 V CA 3.016 65.317 62.300 0.001 0.000 1.070 142 V CB -0.542 31.242 31.823 -0.064 0.000 0.664 142 V HN 1.140 nan 8.190 nan 0.000 0.461 143 V N -0.878 119.054 119.914 0.031 0.000 2.970 143 V HA 0.092 4.213 4.120 0.001 0.000 0.260 143 V C 2.479 178.568 176.094 -0.009 0.000 1.100 143 V CA 1.772 64.099 62.300 0.045 0.000 1.122 143 V CB -1.587 30.340 31.823 0.174 0.000 0.721 143 V HN 0.454 nan 8.190 nan 0.000 0.483 144 G N 0.080 108.855 108.800 -0.042 0.000 2.448 144 G HA2 -0.052 3.909 3.960 0.001 0.000 0.219 144 G HA3 -0.052 3.909 3.960 0.001 0.000 0.219 144 G C 1.566 176.406 174.900 -0.099 0.000 1.127 144 G CA 1.023 46.073 45.100 -0.083 0.000 0.766 144 G HN 0.867 nan 8.290 nan 0.000 0.552 145 A N -0.072 122.643 122.820 -0.175 0.000 2.044 145 A HA 0.361 4.682 4.320 0.001 0.000 0.213 145 A C 2.283 179.649 177.584 -0.363 0.000 1.169 145 A CA 1.574 53.412 52.037 -0.331 0.000 0.724 145 A CB -0.005 18.575 19.000 -0.700 0.000 0.840 145 A HN 0.839 nan 8.150 nan 0.000 0.463 146 V N -4.330 115.411 119.914 -0.289 0.000 3.645 146 V HA 0.568 4.689 4.120 0.001 0.000 0.275 146 V C 0.974 177.035 176.094 -0.055 0.000 1.356 146 V CA 0.338 62.533 62.300 -0.175 0.000 1.051 146 V CB -0.911 30.816 31.823 -0.160 0.000 0.828 146 V HN 1.601 nan 8.190 nan 0.000 0.441 147 G N 0.763 109.544 108.800 -0.032 0.000 2.814 147 G HA2 -0.174 3.787 3.960 0.001 0.000 0.677 147 G HA3 -0.174 3.787 3.960 0.001 0.000 0.677 147 G C -0.634 174.296 174.900 0.050 0.000 1.429 147 G CA 0.094 45.206 45.100 0.019 0.000 0.868 147 G HN 1.067 nan 8.290 nan 0.000 0.553 148 N N 0.335 119.078 118.700 0.072 0.000 2.718 148 N HA 0.394 5.135 4.740 0.001 0.000 0.260 148 N C -3.147 172.408 175.510 0.076 0.000 1.089 148 N CA -1.200 51.901 53.050 0.085 0.000 1.021 148 N CB 1.985 40.541 38.487 0.115 0.000 1.618 148 N HN 0.398 nan 8.380 nan 0.000 0.554 149 P HA 0.164 nan 4.420 nan 0.000 0.266 149 P C 0.669 178.000 177.300 0.051 0.000 1.195 149 P CA 0.931 64.063 63.100 0.053 0.000 0.768 149 P CB 0.572 32.298 31.700 0.043 0.000 0.838 150 G N 2.026 110.857 108.800 0.052 0.000 2.179 150 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 150 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 150 G C 0.367 175.302 174.900 0.058 0.000 0.977 150 G CA -0.084 45.044 45.100 0.046 0.000 0.641 150 G HN 0.606 nan 8.290 nan 0.000 0.533 151 Q N -0.764 119.086 119.800 0.083 0.000 2.144 151 Q HA 0.610 4.951 4.340 0.001 0.000 0.305 151 Q C 1.907 177.998 176.000 0.151 0.000 0.876 151 Q CA 0.318 56.190 55.803 0.116 0.000 1.130 151 Q CB 0.915 29.731 28.738 0.130 0.000 1.267 151 Q HN 0.574 nan 8.270 nan 0.000 0.433 152 A N 1.792 124.702 122.820 0.150 0.000 1.948 152 A HA -0.282 4.039 4.320 0.001 0.000 0.220 152 A C 1.913 179.631 177.584 0.224 0.000 1.177 152 A CA 2.255 54.402 52.037 0.183 0.000 0.636 152 A CB -0.389 18.729 19.000 0.196 0.000 0.815 152 A HN 0.580 nan 8.150 nan 0.000 0.449 153 N N -1.087 117.739 118.700 0.211 0.000 2.080 153 N HA -0.231 4.510 4.740 0.001 0.000 0.189 153 N C 1.733 177.185 175.510 -0.097 0.000 1.036 153 N CA 2.019 55.056 53.050 -0.021 0.000 0.846 153 N CB -1.071 37.387 38.487 -0.050 0.000 1.015 153 N HN 0.588 nan 8.380 nan 0.000 0.423 154 Y N 1.367 121.613 120.300 -0.090 0.000 2.145 154 Y HA -0.145 4.403 4.550 -0.004 0.000 0.286 154 Y C 2.347 178.211 175.900 -0.060 0.000 1.145 154 Y CA 1.576 59.626 58.100 -0.083 0.000 1.148 154 Y CB -0.164 38.272 38.460 -0.040 0.000 0.981 154 Y HN -0.076 nan 8.280 nan 0.000 0.507 155 V N 0.389 120.330 119.914 0.045 0.000 2.287 155 V HA -0.381 3.740 4.120 0.001 0.000 0.248 155 V C 2.648 178.690 176.094 -0.087 0.000 1.053 155 V CA 1.856 64.141 62.300 -0.025 0.000 1.027 155 V CB -1.562 30.296 31.823 0.059 0.000 0.646 155 V HN 0.593 nan 8.190 nan 0.000 0.447 156 A N 0.697 123.490 122.820 -0.045 0.000 1.908 156 A HA -0.264 4.057 4.320 0.001 0.000 0.218 156 A C 2.516 180.022 177.584 -0.130 0.000 1.181 156 A CA 2.769 54.786 52.037 -0.035 0.000 0.627 156 A CB -1.016 18.025 19.000 0.069 0.000 0.818 156 A HN 0.668 nan 8.150 nan 0.000 0.445 157 T N -2.818 111.594 114.554 -0.237 0.000 2.857 157 T HA -0.074 4.277 4.350 0.001 0.000 0.266 157 T C 1.772 176.320 174.700 -0.252 0.000 1.048 157 T CA 1.389 63.336 62.100 -0.256 0.000 1.139 157 T CB -0.154 68.532 68.868 -0.303 0.000 0.874 157 T HN 0.264 nan 8.240 nan 0.000 0.455 158 K N 1.606 121.801 120.400 -0.342 0.000 2.228 158 K HA 0.366 4.686 4.320 0.001 0.000 0.202 158 K C 2.604 179.105 176.600 -0.166 0.000 1.051 158 K CA 1.109 57.217 56.287 -0.298 0.000 0.960 158 K CB -0.956 31.292 32.500 -0.419 0.000 0.743 158 K HN 0.530 nan 8.250 nan 0.000 0.458 159 A N 0.967 123.709 122.820 -0.130 0.000 1.897 159 A HA -0.012 4.309 4.320 0.001 0.000 0.215 159 A C 2.456 180.003 177.584 -0.060 0.000 1.181 159 A CA 1.828 53.821 52.037 -0.073 0.000 0.620 159 A CB -1.050 17.922 19.000 -0.047 0.000 0.821 159 A HN 0.331 nan 8.150 nan 0.000 0.443 160 G N -0.453 108.305 108.800 -0.071 0.000 2.442 160 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 160 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 160 G C 1.495 176.364 174.900 -0.052 0.000 1.141 160 G CA 1.240 46.307 45.100 -0.055 0.000 0.763 160 G HN 0.304 nan 8.290 nan 0.000 0.554 161 V N 1.120 120.989 119.914 -0.075 0.000 2.407 161 V HA -0.162 3.959 4.120 0.001 0.000 0.248 161 V C 2.790 178.857 176.094 -0.045 0.000 1.055 161 V CA 1.485 63.749 62.300 -0.061 0.000 1.049 161 V CB -0.323 31.449 31.823 -0.086 0.000 0.662 161 V HN 0.420 nan 8.190 nan 0.000 0.455 162 I N 0.491 121.031 120.570 -0.050 0.000 2.179 162 I HA -0.185 3.985 4.170 0.001 0.000 0.242 162 I C 2.619 178.726 176.117 -0.017 0.000 1.088 162 I CA 1.777 63.057 61.300 -0.033 0.000 1.357 162 I CB -1.017 36.968 38.000 -0.025 0.000 1.051 162 I HN 0.416 nan 8.210 nan 0.000 0.409 163 G N 1.061 109.852 108.800 -0.015 0.000 2.440 163 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 163 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 163 G C 1.645 176.544 174.900 -0.001 0.000 1.154 163 G CA 0.616 45.713 45.100 -0.006 0.000 0.767 163 G HN 0.246 nan 8.290 nan 0.000 0.552 164 L N 0.992 122.215 121.223 -0.000 0.000 2.083 164 L HA 0.014 4.355 4.340 0.001 0.000 0.209 164 L C 2.912 179.791 176.870 0.015 0.000 1.083 164 L CA 2.430 57.282 54.840 0.019 0.000 0.752 164 L CB -1.012 41.066 42.059 0.032 0.000 0.899 164 L HN 0.186 nan 8.230 nan 0.000 0.433 165 T N -0.218 114.335 114.554 -0.001 0.000 2.684 165 T HA -0.234 4.116 4.350 0.001 0.000 0.267 165 T C 1.868 176.564 174.700 -0.008 0.000 1.036 165 T CA 1.983 64.077 62.100 -0.009 0.000 1.148 165 T CB -0.158 68.697 68.868 -0.021 0.000 0.863 165 T HN 0.378 nan 8.240 nan 0.000 0.436 166 K N 0.709 121.106 120.400 -0.005 0.000 2.057 166 K HA -0.005 4.315 4.320 0.001 0.000 0.207 166 K C 2.802 179.401 176.600 -0.001 0.000 1.049 166 K CA 1.188 57.472 56.287 -0.005 0.000 0.931 166 K CB -0.262 32.237 32.500 -0.001 0.000 0.714 166 K HN 0.114 nan 8.250 nan 0.000 0.440 167 S N 0.442 116.146 115.700 0.006 0.000 2.355 167 S HA -0.091 4.380 4.470 0.001 0.000 0.222 167 S C 2.056 176.665 174.600 0.015 0.000 1.031 167 S CA 1.120 59.328 58.200 0.012 0.000 0.993 167 S CB -0.170 63.043 63.200 0.021 0.000 0.859 167 S HN 0.399 nan 8.310 nan 0.000 0.453 168 A N 1.343 124.173 122.820 0.018 0.000 1.902 168 A HA 0.121 4.442 4.320 0.001 0.000 0.217 168 A C 2.374 179.957 177.584 -0.002 0.000 1.181 168 A CA 1.863 53.907 52.037 0.013 0.000 0.623 168 A CB -1.255 17.752 19.000 0.011 0.000 0.818 168 A HN 0.635 nan 8.150 nan 0.000 0.443 169 A N -0.050 122.765 122.820 -0.009 0.000 1.883 169 A HA -0.213 4.108 4.320 0.001 0.000 0.217 169 A C 2.260 179.833 177.584 -0.018 0.000 1.186 169 A CA 1.695 53.720 52.037 -0.019 0.000 0.624 169 A CB -0.496 18.488 19.000 -0.027 0.000 0.822 169 A HN 0.565 nan 8.150 nan 0.000 0.444 170 R N -0.987 119.505 120.500 -0.012 0.000 2.115 170 R HA -0.090 4.251 4.340 0.001 0.000 0.230 170 R C 2.227 178.525 176.300 -0.004 0.000 1.111 170 R CA 1.370 57.464 56.100 -0.010 0.000 0.976 170 R CB -0.207 30.090 30.300 -0.006 0.000 0.870 170 R HN 0.762 nan 8.270 nan 0.000 0.445 171 E N 0.662 120.862 120.200 0.001 0.000 2.158 171 E HA -0.066 4.285 4.350 0.001 0.000 0.191 171 E C 1.493 178.094 176.600 0.001 0.000 0.982 171 E CA 0.647 57.050 56.400 0.005 0.000 0.823 171 E CB 0.268 29.976 29.700 0.013 0.000 0.766 171 E HN 0.252 nan 8.360 nan 0.000 0.468 172 L N -0.323 120.898 121.223 -0.003 0.000 2.585 172 L HA 0.259 4.600 4.340 0.001 0.000 0.226 172 L C 2.228 179.094 176.870 -0.007 0.000 1.113 172 L CA 0.236 55.073 54.840 -0.006 0.000 0.876 172 L CB 0.144 42.197 42.059 -0.010 0.000 1.072 172 L HN 0.108 nan 8.230 nan 0.000 0.468 173 A N 0.911 123.725 122.820 -0.010 0.000 1.940 173 A HA -0.231 4.090 4.320 0.001 0.000 0.219 173 A C 2.494 180.077 177.584 -0.002 0.000 1.176 173 A CA 2.142 54.171 52.037 -0.012 0.000 0.631 173 A CB -0.557 18.430 19.000 -0.022 0.000 0.814 173 A HN 0.501 nan 8.150 nan 0.000 0.446 174 S N -1.065 114.636 115.700 0.001 0.000 2.474 174 S HA -0.037 4.434 4.470 0.001 0.000 0.235 174 S C 1.470 176.075 174.600 0.007 0.000 0.997 174 S CA 1.114 59.318 58.200 0.006 0.000 0.949 174 S CB -0.170 63.034 63.200 0.006 0.000 0.766 174 S HN 0.476 nan 8.310 nan 0.000 0.517 175 R N 0.676 121.179 120.500 0.005 0.000 2.507 175 R HA 0.410 4.751 4.340 0.001 0.000 0.298 175 R C 1.199 177.502 176.300 0.006 0.000 0.999 175 R CA 0.489 56.592 56.100 0.005 0.000 1.082 175 R CB 0.236 30.537 30.300 0.002 0.000 1.246 175 R HN 0.493 nan 8.270 nan 0.000 0.553 176 G N 0.660 109.464 108.800 0.007 0.000 2.137 176 G HA2 -0.257 3.704 3.960 0.001 0.000 0.237 176 G HA3 -0.257 3.704 3.960 0.001 0.000 0.237 176 G C -0.055 174.848 174.900 0.005 0.000 1.002 176 G CA -0.171 44.935 45.100 0.010 0.000 0.702 176 G HN 0.259 nan 8.290 nan 0.000 0.515 177 I N 1.601 122.170 120.570 -0.002 0.000 2.404 177 I HA 0.510 4.681 4.170 0.001 0.000 0.293 177 I C 0.775 176.882 176.117 -0.017 0.000 0.992 177 I CA -0.454 60.841 61.300 -0.008 0.000 1.149 177 I CB 2.040 40.034 38.000 -0.010 0.000 1.315 177 I HN 0.241 nan 8.210 nan 0.000 0.446 178 T N 3.219 117.760 114.554 -0.022 0.000 2.902 178 T HA 0.750 5.101 4.350 0.001 0.000 0.283 178 T C -0.515 174.164 174.700 -0.036 0.000 1.009 178 T CA -0.676 61.403 62.100 -0.035 0.000 1.051 178 T CB 1.693 70.534 68.868 -0.044 0.000 0.999 178 T HN 0.244 nan 8.240 nan 0.000 0.474 179 V N 3.715 123.606 119.914 -0.037 0.000 2.569 179 V HA 0.561 4.681 4.120 0.001 0.000 0.301 179 V C -0.716 175.357 176.094 -0.035 0.000 1.044 179 V CA -0.912 61.368 62.300 -0.034 0.000 0.874 179 V CB 1.460 33.267 31.823 -0.026 0.000 1.002 179 V HN 0.978 nan 8.190 nan 0.000 0.424 180 N N 1.991 120.669 118.700 -0.036 0.000 2.571 180 N HA 0.880 5.621 4.740 0.001 0.000 0.273 180 N C -0.742 174.746 175.510 -0.036 0.000 1.340 180 N CA -0.429 52.601 53.050 -0.033 0.000 0.789 180 N CB 2.806 41.276 38.487 -0.029 0.000 1.514 180 N HN 0.784 nan 8.380 nan 0.000 0.499 181 A N 0.203 122.998 122.820 -0.042 0.000 2.423 181 A HA 0.758 5.079 4.320 0.001 0.000 0.304 181 A C -1.059 176.483 177.584 -0.070 0.000 1.104 181 A CA -0.523 51.479 52.037 -0.058 0.000 0.757 181 A CB 1.286 20.243 19.000 -0.072 0.000 1.313 181 A HN 0.288 nan 8.150 nan 0.000 0.423 182 V N 0.585 120.457 119.914 -0.070 0.000 2.540 182 V HA 0.689 4.810 4.120 0.001 0.000 0.302 182 V C 0.155 176.193 176.094 -0.093 0.000 1.035 182 V CA -0.209 62.048 62.300 -0.071 0.000 0.873 182 V CB 1.562 33.372 31.823 -0.022 0.000 0.992 182 V HN 1.317 nan 8.190 nan 0.000 0.428 183 A N 6.978 129.709 122.820 -0.148 0.000 2.399 183 A HA 0.828 5.148 4.320 0.001 0.000 0.327 183 A C -2.785 174.797 177.584 -0.003 0.000 1.367 183 A CA -1.659 50.311 52.037 -0.111 0.000 0.842 183 A CB 0.624 19.470 19.000 -0.256 0.000 1.142 183 A HN 0.595 nan 8.150 nan 0.000 0.495 184 P HA 0.282 nan 4.420 nan 0.000 0.271 184 P C 0.919 178.261 177.300 0.070 0.000 1.218 184 P CA 0.230 63.367 63.100 0.062 0.000 0.780 184 P CB 1.261 33.004 31.700 0.072 0.000 0.901 185 G N 1.331 110.164 108.800 0.055 0.000 3.086 185 G HA2 0.206 4.167 3.960 0.001 0.000 0.159 185 G HA3 0.206 4.167 3.960 0.001 0.000 0.159 185 G C -0.799 174.154 174.900 0.089 0.000 1.654 185 G CA -0.173 44.903 45.100 -0.040 0.000 1.078 185 G HN 0.319 nan 8.290 nan 0.000 0.558 186 F N 1.154 121.187 119.950 0.139 0.000 2.390 186 F HA 0.447 4.974 4.527 0.000 0.000 0.361 186 F C 0.166 176.038 175.800 0.121 0.000 1.124 186 F CA -1.413 56.658 58.000 0.118 0.000 1.149 186 F CB 0.759 39.898 39.000 0.231 0.000 1.160 186 F HN -0.134 nan 8.300 nan 0.000 0.501 187 I N 4.066 124.760 120.570 0.207 0.000 2.441 187 I HA 0.178 4.349 4.170 0.001 0.000 0.295 187 I C 1.214 177.335 176.117 0.007 0.000 0.994 187 I CA -0.621 60.752 61.300 0.121 0.000 1.144 187 I CB 1.468 39.522 38.000 0.091 0.000 1.314 187 I HN 0.268 nan 8.210 nan 0.000 0.445 188 V N 4.406 124.338 119.914 0.031 0.000 2.324 188 V HA -0.290 3.830 4.120 0.001 0.000 0.250 188 V C 2.453 178.516 176.094 -0.050 0.000 1.060 188 V CA 2.503 64.784 62.300 -0.032 0.000 1.042 188 V CB -0.674 31.178 31.823 0.049 0.000 0.650 188 V HN 0.999 nan 8.190 nan 0.000 0.450 189 S N -0.523 115.167 115.700 -0.015 0.000 2.359 189 S HA -0.172 4.298 4.470 0.001 0.000 0.224 189 S C 0.980 175.553 174.600 -0.045 0.000 1.035 189 S CA 1.188 59.375 58.200 -0.022 0.000 1.018 189 S CB -0.579 62.619 63.200 -0.003 0.000 0.876 189 S HN 0.605 nan 8.310 nan 0.000 0.448 196 S N -1.174 114.502 115.700 -0.040 0.000 2.576 196 S HA 0.270 4.741 4.470 0.001 0.000 0.276 196 S C 0.386 174.984 174.600 -0.003 0.000 1.339 196 S CA -0.431 57.758 58.200 -0.019 0.000 1.039 196 S CB 0.863 64.054 63.200 -0.015 0.000 0.902 196 S HN 0.617 nan 8.310 nan 0.000 0.516 197 D N 1.494 121.900 120.400 0.010 0.000 2.309 197 D HA -0.042 4.599 4.640 0.001 0.000 0.212 197 D C 1.481 177.801 176.300 0.033 0.000 0.968 197 D CA 1.040 55.059 54.000 0.032 0.000 0.882 197 D CB -0.099 40.719 40.800 0.029 0.000 0.918 197 D HN 0.711 nan 8.370 nan 0.000 0.503 198 E N 0.145 120.356 120.200 0.018 0.000 2.072 198 E HA -0.073 4.278 4.350 0.001 0.000 0.190 198 E C 1.864 178.476 176.600 0.020 0.000 0.982 198 E CA 0.158 56.568 56.400 0.017 0.000 0.803 198 E CB -0.244 29.461 29.700 0.009 0.000 0.755 198 E HN 0.130 nan 8.360 nan 0.000 0.453 199 L N 1.243 122.471 121.223 0.009 0.000 2.056 199 L HA -0.109 4.232 4.340 0.001 0.000 0.207 199 L C 1.548 178.434 176.870 0.027 0.000 1.078 199 L CA 1.837 56.676 54.840 -0.001 0.000 0.749 199 L CB -0.190 41.848 42.059 -0.036 0.000 0.901 199 L HN -0.053 nan 8.230 nan 0.000 0.433 200 K N -0.567 119.869 120.400 0.060 0.000 2.097 200 K HA -0.226 4.095 4.320 0.001 0.000 0.206 200 K C 2.036 178.761 176.600 0.210 0.000 1.049 200 K CA 1.571 57.981 56.287 0.205 0.000 0.933 200 K CB -0.164 32.478 32.500 0.237 0.000 0.717 200 K HN 0.458 nan 8.250 nan 0.000 0.442 201 E N 1.364 121.625 120.200 0.102 0.000 2.077 201 E HA -0.155 4.195 4.350 0.001 0.000 0.193 201 E C 0.527 177.158 176.600 0.052 0.000 0.989 201 E CA 0.935 57.367 56.400 0.054 0.000 0.800 201 E CB 0.249 29.969 29.700 0.033 0.000 0.746 201 E HN 0.283 nan 8.360 nan 0.000 0.452 205 T N -2.608 111.966 114.554 0.033 0.000 3.051 205 T HA -0.115 4.236 4.350 0.001 0.000 0.269 205 T C 1.276 176.005 174.700 0.049 0.000 1.127 205 T CA 1.139 63.257 62.100 0.030 0.000 1.107 205 T CB -0.067 68.821 68.868 0.033 0.000 0.898 205 T HN 0.368 nan 8.240 nan 0.000 0.517 206 Q N 0.246 120.103 119.800 0.094 0.000 2.425 206 Q HA 0.330 4.671 4.340 0.001 0.000 0.204 206 Q C 0.090 176.119 176.000 0.049 0.000 0.933 206 Q CA 0.307 56.165 55.803 0.092 0.000 0.939 206 Q CB 0.128 28.964 28.738 0.163 0.000 1.044 206 Q HN 0.606 nan 8.270 nan 0.000 0.513 207 I N 1.260 121.852 120.570 0.036 0.000 2.354 207 I HA 0.163 4.334 4.170 0.001 0.000 0.286 207 I C -1.919 174.188 176.117 -0.016 0.000 1.007 207 I CA -2.289 59.014 61.300 0.005 0.000 1.167 207 I CB 1.641 39.645 38.000 0.006 0.000 1.320 207 I HN -0.193 nan 8.210 nan 0.000 0.458 208 P HA -0.159 nan 4.420 nan 0.000 0.215 208 P C 1.656 178.940 177.300 -0.026 0.000 1.157 208 P CA 1.392 64.480 63.100 -0.021 0.000 0.874 208 P CB 0.241 31.927 31.700 -0.023 0.000 0.790 209 L N -1.931 119.277 121.223 -0.025 0.000 2.450 209 L HA -0.044 4.297 4.340 0.001 0.000 0.224 209 L C 1.145 177.988 176.870 -0.046 0.000 1.149 209 L CA 0.651 55.474 54.840 -0.028 0.000 0.816 209 L CB -0.933 41.116 42.059 -0.017 0.000 0.932 209 L HN 0.014 nan 8.230 nan 0.000 0.449 210 A N 1.080 123.862 122.820 -0.063 0.000 2.832 210 A HA -0.243 4.078 4.320 0.001 0.000 0.280 210 A C 0.593 178.084 177.584 -0.156 0.000 1.464 210 A CA 1.533 53.511 52.037 -0.099 0.000 0.804 210 A CB -1.899 17.059 19.000 -0.070 0.000 1.020 210 A HN 0.707 nan 8.150 nan 0.000 0.563 211 R N -2.522 117.876 120.500 -0.170 0.000 2.710 211 R HA 0.783 5.124 4.340 0.001 0.000 0.270 211 R C -0.708 175.476 176.300 -0.194 0.000 1.021 211 R CA -1.048 54.919 56.100 -0.221 0.000 0.889 211 R CB 0.732 30.984 30.300 -0.080 0.000 1.243 211 R HN 0.259 nan 8.270 nan 0.000 0.464 212 F N 0.596 120.589 119.950 0.072 0.000 2.410 212 F HA 0.453 4.983 4.527 0.006 0.000 0.334 212 F C 1.534 177.376 175.800 0.071 0.000 1.134 212 F CA 0.756 58.813 58.000 0.095 0.000 1.227 212 F CB 0.705 39.758 39.000 0.089 0.000 1.194 212 F HN 0.774 nan 8.300 nan 0.000 0.571 213 G N 0.412 109.384 108.800 0.285 0.000 2.588 213 G HA2 0.484 4.445 3.960 0.001 0.000 0.281 213 G HA3 0.484 4.445 3.960 0.001 0.000 0.281 213 G C -0.937 174.048 174.900 0.141 0.000 1.236 213 G CA -0.590 44.608 45.100 0.164 0.000 0.969 213 G HN 0.418 nan 8.290 nan 0.000 0.504 214 Q N -0.920 118.936 119.800 0.094 0.000 2.399 214 Q HA 0.218 4.559 4.340 0.001 0.000 0.276 214 Q C 0.278 176.312 176.000 0.056 0.000 1.098 214 Q CA -0.858 54.988 55.803 0.072 0.000 0.827 214 Q CB 2.039 30.812 28.738 0.058 0.000 1.386 214 Q HN 0.505 nan 8.270 nan 0.000 0.443 215 D N 0.685 121.111 120.400 0.043 0.000 2.149 215 D HA -0.173 4.468 4.640 0.001 0.000 0.194 215 D C 1.714 178.034 176.300 0.033 0.000 1.001 215 D CA 2.449 56.470 54.000 0.034 0.000 0.849 215 D CB -0.103 40.712 40.800 0.024 0.000 0.939 215 D HN 0.771 nan 8.370 nan 0.000 0.449 216 T N -1.165 113.409 114.554 0.033 0.000 2.833 216 T HA -0.148 4.202 4.350 0.001 0.000 0.269 216 T C 1.453 176.172 174.700 0.033 0.000 1.054 216 T CA 1.160 63.278 62.100 0.030 0.000 1.135 216 T CB -0.165 68.720 68.868 0.028 0.000 0.869 216 T HN -0.018 nan 8.240 nan 0.000 0.466 217 D N 1.540 121.962 120.400 0.036 0.000 2.117 217 D HA -0.051 4.590 4.640 0.001 0.000 0.197 217 D C 2.136 178.457 176.300 0.036 0.000 0.987 217 D CA 0.925 54.946 54.000 0.036 0.000 0.829 217 D CB -0.138 40.687 40.800 0.043 0.000 0.961 217 D HN 0.349 nan 8.370 nan 0.000 0.460 218 I N 1.348 121.941 120.570 0.039 0.000 2.252 218 I HA -0.139 4.032 4.170 0.001 0.000 0.245 218 I C 2.584 178.720 176.117 0.033 0.000 1.102 218 I CA 0.515 61.837 61.300 0.035 0.000 1.385 218 I CB -1.480 36.541 38.000 0.034 0.000 1.064 218 I HN -0.136 nan 8.210 nan 0.000 0.414 219 A N 1.303 124.141 122.820 0.030 0.000 1.902 219 A HA -0.210 4.111 4.320 0.001 0.000 0.217 219 A C 2.105 179.713 177.584 0.040 0.000 1.181 219 A CA 1.772 53.825 52.037 0.026 0.000 0.623 219 A CB -0.723 18.290 19.000 0.022 0.000 0.818 219 A HN 0.408 nan 8.150 nan 0.000 0.443 220 N N -0.183 118.544 118.700 0.045 0.000 2.149 220 N HA -0.108 4.633 4.740 0.001 0.000 0.188 220 N C 1.713 177.278 175.510 0.092 0.000 1.019 220 N CA 1.964 55.050 53.050 0.060 0.000 0.857 220 N CB -0.765 37.745 38.487 0.039 0.000 0.997 220 N HN 0.516 nan 8.380 nan 0.000 0.426 221 T N 0.751 115.352 114.554 0.079 0.000 2.812 221 T HA -0.008 4.343 4.350 0.001 0.000 0.264 221 T C 2.187 176.976 174.700 0.148 0.000 1.042 221 T CA 0.641 62.813 62.100 0.120 0.000 1.140 221 T CB -0.287 68.626 68.868 0.075 0.000 0.870 221 T HN -0.044 nan 8.240 nan 0.000 0.445 222 V N 1.930 121.890 119.914 0.076 0.000 2.287 222 V HA -0.208 3.912 4.120 0.001 0.000 0.248 222 V C 2.912 179.026 176.094 0.033 0.000 1.053 222 V CA 1.814 64.136 62.300 0.036 0.000 1.027 222 V CB -1.219 30.603 31.823 -0.002 0.000 0.646 222 V HN 0.535 nan 8.190 nan 0.000 0.447 223 A N -0.505 122.349 122.820 0.057 0.000 1.933 223 A HA -0.247 4.073 4.320 0.001 0.000 0.218 223 A C 2.102 179.757 177.584 0.118 0.000 1.175 223 A CA 2.049 54.126 52.037 0.067 0.000 0.628 223 A CB -0.702 18.351 19.000 0.088 0.000 0.814 223 A HN 0.567 nan 8.150 nan 0.000 0.444 224 F N 0.669 120.633 119.950 0.023 0.000 2.102 224 F HA -0.127 4.400 4.527 0.000 0.000 0.298 224 F C 1.812 177.630 175.800 0.029 0.000 1.105 224 F CA 1.734 59.752 58.000 0.030 0.000 1.239 224 F CB -0.379 38.635 39.000 0.023 0.000 0.991 224 F HN 0.133 nan 8.300 nan 0.000 0.474 225 L N 0.096 121.239 121.223 -0.134 0.000 2.131 225 L HA -0.145 4.196 4.340 0.001 0.000 0.210 225 L C 2.542 179.304 176.870 -0.180 0.000 1.092 225 L CA 1.065 55.768 54.840 -0.229 0.000 0.759 225 L CB -1.027 41.000 42.059 -0.053 0.000 0.903 225 L HN 0.288 nan 8.230 nan 0.000 0.435 226 A N -0.706 122.052 122.820 -0.104 0.000 2.238 226 A HA 0.052 4.373 4.320 0.001 0.000 0.208 226 A C 1.276 178.875 177.584 0.024 0.000 1.177 226 A CA 0.514 52.512 52.037 -0.064 0.000 0.804 226 A CB -0.305 18.610 19.000 -0.141 0.000 0.823 226 A HN 0.429 nan 8.150 nan 0.000 0.482 227 S N -1.053 114.621 115.700 -0.042 0.000 2.713 227 S HA 0.326 4.797 4.470 0.001 0.000 0.283 227 S C 0.174 174.735 174.600 -0.064 0.000 1.161 227 S CA -0.317 57.882 58.200 -0.001 0.000 0.999 227 S CB 0.943 64.145 63.200 0.003 0.000 1.039 227 S HN 0.177 nan 8.310 nan 0.000 0.548 228 D N 0.730 121.115 120.400 -0.026 0.000 2.263 228 D HA -0.034 4.607 4.640 0.001 0.000 0.208 228 D C 1.354 177.625 176.300 -0.048 0.000 0.971 228 D CA 1.054 55.036 54.000 -0.030 0.000 0.867 228 D CB -0.137 40.655 40.800 -0.013 0.000 0.929 228 D HN 0.619 nan 8.370 nan 0.000 0.492 229 K N 0.098 120.457 120.400 -0.067 0.000 2.442 229 K HA 0.066 4.387 4.320 0.001 0.000 0.198 229 K C 1.184 177.680 176.600 -0.173 0.000 1.042 229 K CA 0.628 56.889 56.287 -0.043 0.000 0.958 229 K CB 0.359 32.910 32.500 0.086 0.000 0.766 229 K HN -0.010 nan 8.250 nan 0.000 0.474 230 A N 1.432 124.053 122.820 -0.333 0.000 2.594 230 A HA 0.057 4.378 4.320 0.001 0.000 0.287 230 A C 1.274 178.775 177.584 -0.139 0.000 1.227 230 A CA -0.443 51.365 52.037 -0.382 0.000 0.952 230 A CB -0.101 18.448 19.000 -0.752 0.000 1.161 230 A HN 0.251 nan 8.150 nan 0.000 0.524 231 K N -1.657 118.715 120.400 -0.048 0.000 2.362 231 K HA -0.096 4.224 4.320 0.001 0.000 0.200 231 K C 0.933 177.595 176.600 0.103 0.000 1.046 231 K CA 1.210 57.505 56.287 0.015 0.000 0.952 231 K CB -0.275 32.241 32.500 0.027 0.000 0.753 231 K HN 0.345 nan 8.250 nan 0.000 0.466 232 Y N 1.589 121.868 120.300 -0.035 0.000 2.485 232 Y HA 0.384 4.935 4.550 0.002 0.000 0.260 232 Y C -0.235 175.661 175.900 -0.006 0.000 1.173 232 Y CA -1.415 56.677 58.100 -0.012 0.000 1.252 232 Y CB 0.444 38.906 38.460 0.002 0.000 1.123 232 Y HN -0.098 nan 8.280 nan 0.000 0.524 233 I N 0.684 121.236 120.570 -0.031 0.000 2.339 233 I HA 0.327 4.498 4.170 0.001 0.000 0.290 233 I C 0.006 176.071 176.117 -0.087 0.000 0.994 233 I CA -0.278 60.984 61.300 -0.064 0.000 1.191 233 I CB 1.535 39.531 38.000 -0.006 0.000 1.343 233 I HN -0.098 nan 8.210 nan 0.000 0.458 234 T N 3.302 117.791 114.554 -0.108 0.000 2.889 234 T HA 0.540 4.890 4.350 0.001 0.000 0.315 234 T C 0.429 175.089 174.700 -0.066 0.000 1.291 234 T CA 0.337 62.387 62.100 -0.082 0.000 1.028 234 T CB 1.551 70.366 68.868 -0.089 0.000 1.235 234 T HN 0.942 nan 8.240 nan 0.000 0.491 235 G N 2.392 111.165 108.800 -0.045 0.000 2.162 235 G HA2 -0.180 3.781 3.960 0.001 0.000 0.260 235 G HA3 -0.180 3.781 3.960 0.001 0.000 0.260 235 G C -0.028 174.860 174.900 -0.019 0.000 0.976 235 G CA 0.333 45.415 45.100 -0.031 0.000 0.655 235 G HN 0.731 nan 8.290 nan 0.000 0.533 236 Q N 0.275 120.065 119.800 -0.017 0.000 2.214 236 Q HA 0.621 4.962 4.340 0.001 0.000 0.251 236 Q C -0.175 175.819 176.000 -0.010 0.000 0.936 236 Q CA -0.016 55.787 55.803 0.001 0.000 0.894 236 Q CB 1.498 30.244 28.738 0.015 0.000 1.252 236 Q HN 0.199 nan 8.270 nan 0.000 0.448 237 T N 2.503 117.052 114.554 -0.008 0.000 2.772 237 T HA 0.449 4.799 4.350 0.001 0.000 0.288 237 T C 0.067 174.703 174.700 -0.107 0.000 0.994 237 T CA -0.526 61.521 62.100 -0.089 0.000 0.951 237 T CB 0.450 69.240 68.868 -0.130 0.000 0.933 237 T HN 0.254 nan 8.240 nan 0.000 0.447 238 I N 4.373 124.878 120.570 -0.108 0.000 2.304 238 I HA 0.206 4.377 4.170 0.001 0.000 0.291 238 I C 0.596 176.640 176.117 -0.121 0.000 1.018 238 I CA -0.622 60.656 61.300 -0.038 0.000 1.260 238 I CB 0.263 38.282 38.000 0.032 0.000 1.390 238 I HN 0.560 nan 8.210 nan 0.000 0.475 239 H N 5.739 124.847 119.070 0.063 0.000 2.668 239 H HA 0.329 4.885 4.556 0.001 0.000 0.303 239 H C -0.467 174.889 175.328 0.046 0.000 1.074 239 H CA -0.310 55.781 56.048 0.072 0.000 1.406 239 H CB 2.035 31.875 29.762 0.129 0.000 1.442 239 H HN 0.237 nan 8.280 nan 0.000 0.482 240 V N 5.101 125.086 119.914 0.119 0.000 2.276 240 V HA 0.040 4.160 4.120 0.001 0.000 0.268 240 V C 0.222 176.363 176.094 0.078 0.000 1.032 240 V CA -0.613 61.733 62.300 0.078 0.000 0.810 240 V CB 0.314 32.168 31.823 0.051 0.000 1.060 240 V HN 0.814 nan 8.190 nan 0.000 0.446 241 N N 1.677 120.421 118.700 0.074 0.000 2.110 241 N HA 0.186 4.926 4.740 0.001 0.000 0.230 241 N C 1.010 176.535 175.510 0.025 0.000 1.353 241 N CA 0.296 53.375 53.050 0.048 0.000 0.807 241 N CB 0.648 39.165 38.487 0.050 0.000 1.244 241 N HN 0.635 nan 8.380 nan 0.000 0.504 242 G N -0.600 108.218 108.800 0.029 0.000 2.166 242 G HA2 0.201 4.162 3.960 0.001 0.000 0.260 242 G HA3 0.201 4.162 3.960 0.001 0.000 0.260 242 G C 0.754 175.652 174.900 -0.003 0.000 0.986 242 G CA 0.678 45.787 45.100 0.014 0.000 0.683 242 G HN 1.499 nan 8.290 nan 0.000 0.527 245 Y N 0.000 120.232 120.300 -0.114 0.000 2.660 245 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 245 Y CA 0.000 58.013 58.100 -0.145 0.000 1.940 245 Y CB 0.000 38.350 38.460 -0.184 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758