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 1og3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEIVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.103 177.300 -0.328 0.000 1.155 4 P CA 0.000 62.889 63.100 -0.351 0.000 0.800 4 P CB 0.000 31.369 31.700 -0.552 0.000 0.726 5 L N 1.343 122.272 121.223 -0.490 0.000 2.341 5 L HA 0.611 4.951 4.340 -0.000 0.000 0.267 5 L C 0.278 177.007 176.870 -0.234 0.000 1.009 5 L CA -1.144 53.428 54.840 -0.447 0.000 0.819 5 L CB 1.600 43.147 42.059 -0.853 0.000 1.323 5 L HN 0.274 nan 8.230 nan 0.000 0.425 6 M N 2.976 122.563 119.600 -0.020 0.000 2.250 6 M HA 0.370 4.850 4.480 -0.000 0.000 0.344 6 M C -0.541 175.937 176.300 0.296 0.000 1.150 6 M CA -0.204 55.181 55.300 0.142 0.000 1.147 6 M CB 1.176 33.841 32.600 0.108 0.000 1.498 6 M HN 0.410 nan 8.290 nan 0.000 0.461 7 L N 3.745 125.188 121.223 0.366 0.000 2.316 7 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 7 L C -1.023 176.041 176.870 0.323 0.000 1.006 7 L CA -0.104 54.984 54.840 0.413 0.000 0.836 7 L CB 1.031 43.398 42.059 0.513 0.000 1.221 7 L HN 0.850 nan 8.230 nan 0.000 0.418 8 D N 0.123 120.654 120.400 0.218 0.000 3.076 8 D HA 0.191 4.831 4.640 -0.000 0.000 0.301 8 D C 0.633 177.001 176.300 0.114 0.000 1.260 8 D CA 0.012 54.112 54.000 0.167 0.000 1.027 8 D CB 0.768 41.631 40.800 0.105 0.000 1.370 8 D HN 0.258 nan 8.370 nan 0.000 0.602 9 T N -2.842 111.761 114.554 0.082 0.000 3.252 9 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 9 T C 1.069 175.794 174.700 0.042 0.000 1.123 9 T CA 0.176 62.304 62.100 0.047 0.000 1.006 9 T CB -1.068 67.819 68.868 0.031 0.000 0.992 9 T HN 1.304 nan 8.240 nan 0.000 0.547 10 A N 2.875 125.734 122.820 0.066 0.000 2.312 10 A HA -0.084 4.236 4.320 -0.000 0.000 0.286 10 A C -0.296 177.330 177.584 0.071 0.000 1.425 10 A CA 0.495 52.580 52.037 0.081 0.000 0.748 10 A CB -1.578 17.472 19.000 0.082 0.000 1.126 10 A HN 0.561 nan 8.150 nan 0.000 0.368 11 P HA -0.110 nan 4.420 nan 0.000 0.226 11 P C 0.714 178.065 177.300 0.084 0.000 1.153 11 P CA 1.232 64.360 63.100 0.047 0.000 0.777 11 P CB 0.060 31.778 31.700 0.031 0.000 0.794 12 N N -0.403 118.372 118.700 0.125 0.000 2.236 12 N HA 0.137 4.877 4.740 -0.000 0.000 0.196 12 N C 0.658 176.331 175.510 0.273 0.000 1.114 12 N CA -0.033 53.132 53.050 0.191 0.000 0.859 12 N CB 0.316 38.891 38.487 0.148 0.000 0.982 12 N HN 0.096 nan 8.380 nan 0.000 0.493 13 A N 0.938 123.888 122.820 0.215 0.000 2.401 13 A HA 0.243 4.563 4.320 -0.000 0.000 0.259 13 A C -0.384 177.310 177.584 0.184 0.000 1.103 13 A CA -0.382 51.772 52.037 0.195 0.000 0.789 13 A CB -0.105 18.970 19.000 0.124 0.000 1.035 13 A HN 0.184 nan 8.150 nan 0.000 0.491 14 F N 3.393 123.232 119.950 -0.185 0.000 2.487 14 F HA 0.239 4.766 4.527 -0.000 0.000 0.364 14 F C 0.314 175.964 175.800 -0.251 0.000 1.126 14 F CA -0.788 56.792 58.000 -0.700 0.000 1.135 14 F CB 0.544 38.671 39.000 -1.456 0.000 1.127 14 F HN 0.612 nan 8.300 nan 0.000 0.559 15 D N 2.391 122.485 120.400 -0.510 0.000 2.538 15 D HA 0.041 4.680 4.640 -0.000 0.000 0.231 15 D C -0.084 175.931 176.300 -0.475 0.000 1.229 15 D CA -0.379 53.441 54.000 -0.300 0.000 0.828 15 D CB -0.718 40.026 40.800 -0.094 0.000 1.035 15 D HN 0.279 nan 8.370 nan 0.000 0.495 16 D N 1.288 121.073 120.400 -1.025 0.000 2.586 16 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 16 D C 0.597 176.461 176.300 -0.727 0.000 1.132 16 D CA 0.611 53.992 54.000 -1.032 0.000 0.860 16 D CB 0.952 40.768 40.800 -1.640 0.000 1.159 16 D HN 0.265 nan 8.370 nan 0.000 0.490 17 Q N 2.253 121.656 119.800 -0.663 0.000 2.319 17 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 17 Q C -0.275 175.662 176.000 -0.104 0.000 0.884 17 Q CA -0.265 55.251 55.803 -0.479 0.000 0.938 17 Q CB 0.400 28.728 28.738 -0.684 0.000 1.098 17 Q HN 0.589 nan 8.270 nan 0.000 0.517 18 Y N 0.830 121.089 120.300 -0.069 0.000 3.234 18 Y HA -0.246 4.304 4.550 -0.001 0.000 0.207 18 Y C -0.608 175.289 175.900 -0.004 0.000 1.316 18 Y CA 0.265 58.379 58.100 0.022 0.000 1.309 18 Y CB -2.359 36.217 38.460 0.194 0.000 1.408 18 Y HN 0.142 nan 8.280 nan 0.000 0.544 19 E N 0.732 120.933 120.200 0.001 0.000 2.180 19 E HA 0.389 4.739 4.350 -0.000 0.000 0.283 19 E C 1.276 177.884 176.600 0.013 0.000 1.061 19 E CA 0.470 56.869 56.400 -0.002 0.000 0.861 19 E CB 0.956 30.620 29.700 -0.061 0.000 1.056 19 E HN 0.633 nan 8.360 nan 0.000 0.407 20 G N 2.693 111.514 108.800 0.035 0.000 2.157 20 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.248 20 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.248 20 G C 0.697 175.619 174.900 0.036 0.000 0.979 20 G CA 0.156 45.272 45.100 0.027 0.000 0.650 20 G HN 0.714 nan 8.290 nan 0.000 0.529 21 c N -1.838 116.801 118.600 0.065 0.000 3.626 21 c HA 0.673 5.242 4.570 -0.000 0.000 0.276 21 c C 2.112 176.221 174.090 0.031 0.000 1.694 21 c CA 0.440 56.797 56.329 0.046 0.000 1.785 21 c CB -0.678 41.864 42.510 0.053 0.000 3.152 21 c HN 0.285 nan 8.230 nan 0.000 0.571 22 V N 3.063 123.032 119.914 0.091 0.000 2.278 22 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 22 V C 2.554 178.676 176.094 0.047 0.000 1.062 22 V CA 2.809 65.183 62.300 0.124 0.000 1.038 22 V CB -0.493 31.426 31.823 0.160 0.000 0.646 22 V HN 0.637 nan 8.190 nan 0.000 0.447 23 N N -0.012 118.709 118.700 0.036 0.000 2.120 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 23 N C 1.874 177.367 175.510 -0.028 0.000 1.024 23 N CA 1.379 54.442 53.050 0.022 0.000 0.852 23 N CB -0.342 38.162 38.487 0.028 0.000 1.003 23 N HN 0.360 nan 8.380 nan 0.000 0.424 24 K N 0.521 120.891 120.400 -0.051 0.000 2.148 24 K HA 0.102 4.421 4.320 -0.000 0.000 0.204 24 K C 1.806 178.303 176.600 -0.171 0.000 1.050 24 K CA 0.745 56.985 56.287 -0.079 0.000 0.942 24 K CB -0.081 32.386 32.500 -0.054 0.000 0.724 24 K HN -0.007 nan 8.250 nan 0.000 0.446 25 M N 0.770 120.192 119.600 -0.298 0.000 2.123 25 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 25 M C 1.599 177.559 176.300 -0.567 0.000 1.069 25 M CA 1.440 56.358 55.300 -0.636 0.000 1.133 25 M CB -0.846 30.924 32.600 -1.382 0.000 1.356 25 M HN 0.095 nan 8.290 nan 0.000 0.415 26 E N 0.223 120.243 120.200 -0.300 0.000 2.273 26 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 26 E C 1.798 178.356 176.600 -0.071 0.000 1.002 26 E CA 1.086 57.458 56.400 -0.047 0.000 0.828 26 E CB -0.231 29.541 29.700 0.121 0.000 0.747 26 E HN 0.637 nan 8.360 nan 0.000 0.491 27 E N 0.236 120.374 120.200 -0.104 0.000 2.216 27 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 27 E C 1.979 178.514 176.600 -0.109 0.000 0.973 27 E CA 0.365 56.724 56.400 -0.069 0.000 0.851 27 E CB 0.258 29.932 29.700 -0.043 0.000 0.804 27 E HN 0.003 nan 8.360 nan 0.000 0.477 28 K N -0.046 120.250 120.400 -0.173 0.000 2.202 28 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 28 K C 2.010 178.470 176.600 -0.234 0.000 1.051 28 K CA 0.735 56.917 56.287 -0.173 0.000 0.977 28 K CB 0.039 32.444 32.500 -0.157 0.000 0.792 28 K HN 0.093 nan 8.250 nan 0.000 0.469 29 A N 2.059 124.662 122.820 -0.362 0.000 1.997 29 A HA -0.115 4.204 4.320 -0.000 0.000 0.221 29 A C -0.783 176.595 177.584 -0.345 0.000 1.172 29 A CA 1.331 53.097 52.037 -0.452 0.000 0.645 29 A CB -1.345 17.144 19.000 -0.852 0.000 0.813 29 A HN 0.320 nan 8.150 nan 0.000 0.454 30 P HA -0.127 nan 4.420 nan 0.000 0.216 30 P C 1.436 178.628 177.300 -0.181 0.000 1.153 30 P CA 0.935 63.889 63.100 -0.245 0.000 0.848 30 P CB -0.163 31.488 31.700 -0.083 0.000 0.787 31 L N -1.652 119.478 121.223 -0.154 0.000 2.027 31 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 31 L C 2.511 179.269 176.870 -0.187 0.000 1.074 31 L CA 1.347 56.105 54.840 -0.138 0.000 0.745 31 L CB -1.485 40.512 42.059 -0.103 0.000 0.898 31 L HN -0.082 nan 8.230 nan 0.000 0.433 32 L N -0.180 120.920 121.223 -0.205 0.000 2.043 32 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 32 L C 2.693 179.389 176.870 -0.289 0.000 1.075 32 L CA 1.049 55.755 54.840 -0.225 0.000 0.752 32 L CB -0.493 41.432 42.059 -0.224 0.000 0.891 32 L HN 0.265 nan 8.230 nan 0.000 0.432 33 L N -0.194 120.811 121.223 -0.362 0.000 2.083 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 33 L C 2.620 178.997 176.870 -0.821 0.000 1.083 33 L CA 1.713 56.185 54.840 -0.612 0.000 0.752 33 L CB -0.549 41.109 42.059 -0.668 0.000 0.899 33 L HN 0.295 nan 8.230 nan 0.000 0.433 34 Q N -0.654 118.836 119.800 -0.517 0.000 2.084 34 Q HA -0.246 4.093 4.340 -0.000 0.000 0.202 34 Q C 2.026 177.883 176.000 -0.238 0.000 0.978 34 Q CA 1.975 57.558 55.803 -0.366 0.000 0.844 34 Q CB -0.108 28.518 28.738 -0.186 0.000 0.898 34 Q HN 0.624 nan 8.270 nan 0.000 0.426 35 E N 0.284 120.359 120.200 -0.209 0.000 2.077 35 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 35 E C 1.727 178.245 176.600 -0.137 0.000 0.989 35 E CA 1.246 57.561 56.400 -0.142 0.000 0.800 35 E CB 0.040 29.662 29.700 -0.130 0.000 0.746 35 E HN 0.434 nan 8.360 nan 0.000 0.452 36 D N 0.195 120.479 120.400 -0.193 0.000 2.092 36 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 36 D C 1.748 178.032 176.300 -0.026 0.000 0.994 36 D CA 0.915 54.828 54.000 -0.145 0.000 0.828 36 D CB -0.291 40.392 40.800 -0.195 0.000 0.963 36 D HN 0.092 nan 8.370 nan 0.000 0.450 37 F N 1.619 121.440 119.950 -0.214 0.000 2.120 37 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 37 F C 2.178 177.874 175.800 -0.173 0.000 1.095 37 F CA 0.696 58.583 58.000 -0.190 0.000 1.249 37 F CB -1.221 37.682 39.000 -0.162 0.000 0.995 37 F HN 0.010 nan 8.300 nan 0.000 0.480 38 N N -0.354 118.370 118.700 0.040 0.000 2.289 38 N HA -0.152 4.587 4.740 -0.000 0.000 0.184 38 N C 1.577 177.010 175.510 -0.128 0.000 1.016 38 N CA 1.087 54.112 53.050 -0.042 0.000 0.872 38 N CB -0.168 38.288 38.487 -0.053 0.000 0.973 38 N HN 0.258 nan 8.380 nan 0.000 0.433 39 M N -0.981 118.485 119.600 -0.223 0.000 2.313 39 M HA 0.171 4.651 4.480 -0.000 0.000 0.273 39 M C -0.079 175.962 176.300 -0.431 0.000 1.049 39 M CA 0.100 55.139 55.300 -0.436 0.000 1.004 39 M CB 0.082 32.153 32.600 -0.881 0.000 1.461 39 M HN -0.117 nan 8.290 nan 0.000 0.514 40 N N 0.959 119.509 118.700 -0.250 0.000 2.707 40 N HA 0.412 5.152 4.740 -0.000 0.000 0.249 40 N C 0.364 175.781 175.510 -0.155 0.000 1.299 40 N CA 0.150 53.074 53.050 -0.210 0.000 0.769 40 N CB 1.097 39.417 38.487 -0.279 0.000 1.236 40 N HN 0.088 nan 8.380 nan 0.000 0.524 41 A N 2.791 125.534 122.820 -0.129 0.000 1.883 41 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 41 A C 1.984 179.493 177.584 -0.124 0.000 1.186 41 A CA 1.407 53.372 52.037 -0.121 0.000 0.624 41 A CB -0.164 18.784 19.000 -0.086 0.000 0.822 41 A HN 0.623 nan 8.150 nan 0.000 0.444 42 K N -0.896 119.453 120.400 -0.085 0.000 2.032 42 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 42 K C 1.973 178.526 176.600 -0.078 0.000 1.048 42 K CA 1.514 57.767 56.287 -0.057 0.000 0.927 42 K CB -0.504 31.992 32.500 -0.007 0.000 0.712 42 K HN 0.416 nan 8.250 nan 0.000 0.441 43 L N 2.074 123.238 121.223 -0.099 0.000 2.012 43 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 43 L C 2.278 179.018 176.870 -0.217 0.000 1.073 43 L CA 1.896 56.672 54.840 -0.107 0.000 0.748 43 L CB -0.479 41.494 42.059 -0.144 0.000 0.891 43 L HN 0.063 nan 8.230 nan 0.000 0.431 44 K N -0.946 119.182 120.400 -0.454 0.000 2.044 44 K HA -0.184 4.135 4.320 -0.000 0.000 0.210 44 K C 1.873 178.237 176.600 -0.394 0.000 1.049 44 K CA 2.280 58.042 56.287 -0.875 0.000 0.927 44 K CB -0.247 31.826 32.500 -0.712 0.000 0.713 44 K HN 0.329 nan 8.250 nan 0.000 0.443 45 V N 1.180 120.970 119.914 -0.206 0.000 2.261 45 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 45 V C 2.475 178.553 176.094 -0.027 0.000 1.047 45 V CA 2.049 64.293 62.300 -0.093 0.000 1.015 45 V CB -0.901 30.883 31.823 -0.064 0.000 0.642 45 V HN 0.538 nan 8.190 nan 0.000 0.446 46 A N -0.348 122.466 122.820 -0.011 0.000 1.908 46 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 46 A C 2.151 179.807 177.584 0.120 0.000 1.181 46 A CA 2.093 54.157 52.037 0.046 0.000 0.627 46 A CB -0.837 18.180 19.000 0.028 0.000 0.818 46 A HN 0.765 nan 8.150 nan 0.000 0.445 47 W N 0.907 122.171 121.300 -0.059 0.000 2.379 47 W HA -0.139 4.520 4.660 -0.001 0.000 0.307 47 W C 1.867 178.401 176.519 0.025 0.000 1.200 47 W CA 1.894 59.262 57.345 0.038 0.000 1.297 47 W CB -0.432 29.087 29.460 0.099 0.000 1.140 47 W HN 0.574 nan 8.180 nan 0.000 0.507 48 E N 0.202 120.526 120.200 0.207 0.000 2.085 48 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 48 E C 1.930 178.559 176.600 0.048 0.000 0.994 48 E CA 1.810 58.287 56.400 0.129 0.000 0.801 48 E CB -0.374 29.362 29.700 0.060 0.000 0.743 48 E HN 0.421 nan 8.360 nan 0.000 0.453 49 E N 0.394 120.619 120.200 0.042 0.000 2.072 49 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 49 E C 2.102 178.723 176.600 0.034 0.000 0.985 49 E CA 0.764 57.191 56.400 0.045 0.000 0.801 49 E CB -0.086 29.655 29.700 0.069 0.000 0.750 49 E HN 0.220 nan 8.360 nan 0.000 0.452 50 A N 1.637 124.464 122.820 0.012 0.000 1.933 50 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 50 A C 2.056 179.576 177.584 -0.107 0.000 1.175 50 A CA 1.738 53.754 52.037 -0.034 0.000 0.628 50 A CB -0.316 18.626 19.000 -0.096 0.000 0.814 50 A HN -0.002 nan 8.150 nan 0.000 0.444 51 K N 0.471 120.762 120.400 -0.181 0.000 2.032 51 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 51 K C 1.870 178.477 176.600 0.011 0.000 1.048 51 K CA 2.075 58.293 56.287 -0.116 0.000 0.927 51 K CB -0.298 32.155 32.500 -0.078 0.000 0.712 51 K HN 0.528 nan 8.250 nan 0.000 0.441 52 K N -0.186 120.213 120.400 -0.003 0.000 1.991 52 K HA -0.198 4.121 4.320 -0.000 0.000 0.212 52 K C 2.298 178.882 176.600 -0.026 0.000 1.049 52 K CA 1.747 58.029 56.287 -0.010 0.000 0.932 52 K CB -0.306 32.191 32.500 -0.005 0.000 0.717 52 K HN 0.033 nan 8.250 nan 0.000 0.441 53 R N 1.187 121.672 120.500 -0.025 0.000 2.113 53 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 53 R C 2.002 178.282 176.300 -0.033 0.000 1.142 53 R CA 1.945 58.007 56.100 -0.064 0.000 0.953 53 R CB -0.791 29.435 30.300 -0.124 0.000 0.860 53 R HN 0.579 nan 8.270 nan 0.000 0.438 54 W N 1.021 122.223 121.300 -0.164 0.000 2.363 54 W HA -0.201 4.459 4.660 -0.001 0.000 0.296 54 W C 0.816 177.257 176.519 -0.130 0.000 1.212 54 W CA 1.407 58.660 57.345 -0.153 0.000 1.260 54 W CB -0.324 29.031 29.460 -0.174 0.000 1.131 54 W HN 0.204 nan 8.180 nan 0.000 0.530 55 N N 1.083 119.620 118.700 -0.271 0.000 2.149 55 N HA -0.204 4.535 4.740 -0.000 0.000 0.188 55 N C 1.203 176.505 175.510 -0.347 0.000 1.019 55 N CA 1.684 54.518 53.050 -0.359 0.000 0.857 55 N CB -0.996 37.392 38.487 -0.166 0.000 0.997 55 N HN 0.265 nan 8.380 nan 0.000 0.426 56 N N 0.749 119.301 118.700 -0.246 0.000 2.270 56 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 56 N C 1.841 177.203 175.510 -0.245 0.000 1.016 56 N CA 0.483 53.410 53.050 -0.205 0.000 0.870 56 N CB 0.003 38.404 38.487 -0.143 0.000 0.979 56 N HN 0.336 nan 8.380 nan 0.000 0.431 57 I N 1.024 121.412 120.570 -0.303 0.000 2.400 57 I HA -0.133 4.036 4.170 -0.000 0.000 0.248 57 I C 2.379 178.253 176.117 -0.404 0.000 1.109 57 I CA 0.536 61.657 61.300 -0.298 0.000 1.425 57 I CB -0.125 37.751 38.000 -0.207 0.000 1.094 57 I HN 0.038 nan 8.210 nan 0.000 0.425 58 K N 1.537 121.453 120.400 -0.807 0.000 2.127 58 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 58 K C -0.705 175.736 176.600 -0.265 0.000 1.047 58 K CA 1.878 57.671 56.287 -0.824 0.000 0.927 58 K CB -0.789 30.925 32.500 -1.310 0.000 0.716 58 K HN 0.222 nan 8.250 nan 0.000 0.450 59 P HA -0.061 nan 4.420 nan 0.000 0.225 59 P C 0.882 178.109 177.300 -0.121 0.000 1.156 59 P CA 1.197 64.207 63.100 -0.150 0.000 0.787 59 P CB 0.128 31.739 31.700 -0.148 0.000 0.802 60 S N -1.875 113.744 115.700 -0.135 0.000 2.607 60 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 60 S C 0.847 175.357 174.600 -0.151 0.000 0.969 60 S CA -0.101 58.023 58.200 -0.127 0.000 0.927 60 S CB -0.275 62.848 63.200 -0.127 0.000 0.772 60 S HN 0.058 nan 8.310 nan 0.000 0.533 61 R N 0.306 120.695 120.500 -0.186 0.000 2.728 61 R HA 0.383 4.722 4.340 -0.000 0.000 0.274 61 R C -1.635 174.403 176.300 -0.438 0.000 1.030 61 R CA -0.161 55.748 56.100 -0.318 0.000 0.876 61 R CB 0.994 31.034 30.300 -0.433 0.000 1.259 61 R HN 0.264 nan 8.270 nan 0.000 0.468 62 S N 0.735 116.155 115.700 -0.467 0.000 2.525 62 S HA 0.571 5.041 4.470 -0.000 0.000 0.290 62 S C -0.960 173.249 174.600 -0.651 0.000 1.152 62 S CA -0.541 57.438 58.200 -0.369 0.000 1.072 62 S CB 0.885 63.985 63.200 -0.167 0.000 1.027 62 S HN 0.409 nan 8.310 nan 0.000 0.500 63 Y N 0.365 120.655 120.300 -0.017 0.000 2.587 63 Y HA 0.579 5.129 4.550 -0.001 0.000 0.337 63 Y C -2.158 173.754 175.900 0.021 0.000 1.065 63 Y CA -2.359 55.689 58.100 -0.087 0.000 1.126 63 Y CB 0.234 38.580 38.460 -0.191 0.000 1.279 63 Y HN 0.508 nan 8.280 nan 0.000 0.489 64 P HA -0.050 nan 4.420 nan 0.000 0.267 64 P C -0.662 176.790 177.300 0.252 0.000 1.201 64 P CA -0.354 62.856 63.100 0.183 0.000 0.775 64 P CB 0.524 32.340 31.700 0.193 0.000 0.854 65 K N 1.491 121.999 120.400 0.179 0.000 2.485 65 K HA 0.157 4.477 4.320 -0.000 0.000 0.277 65 K C 1.201 177.926 176.600 0.210 0.000 0.990 65 K CA 0.853 57.247 56.287 0.178 0.000 0.994 65 K CB -0.533 32.042 32.500 0.125 0.000 0.906 65 K HN 0.742 nan 8.250 nan 0.000 0.488 66 G N 3.753 112.691 108.800 0.229 0.000 2.304 66 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.252 66 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.252 66 G C -0.025 175.081 174.900 0.342 0.000 1.014 66 G CA 0.216 45.462 45.100 0.245 0.000 0.619 66 G HN 0.654 nan 8.290 nan 0.000 0.525 67 F N 3.826 123.908 119.950 0.221 0.000 2.487 67 F HA 0.496 5.022 4.527 -0.001 0.000 0.364 67 F C 0.715 176.733 175.800 0.362 0.000 1.126 67 F CA -0.346 57.833 58.000 0.299 0.000 1.135 67 F CB -0.018 39.117 39.000 0.225 0.000 1.127 67 F HN 0.535 nan 8.300 nan 0.000 0.559 68 N N 2.637 121.513 118.700 0.293 0.000 2.741 68 N HA 0.257 4.997 4.740 -0.000 0.000 0.310 68 N C 0.356 175.763 175.510 -0.172 0.000 1.295 68 N CA -0.623 52.478 53.050 0.084 0.000 0.893 68 N CB 0.324 38.817 38.487 0.010 0.000 1.247 68 N HN 0.326 nan 8.380 nan 0.000 0.596 69 D N -0.809 119.519 120.400 -0.120 0.000 2.218 69 D HA -0.084 4.555 4.640 -0.000 0.000 0.204 69 D C 1.247 177.150 176.300 -0.661 0.000 0.976 69 D CA 1.130 54.989 54.000 -0.234 0.000 0.853 69 D CB -0.287 40.478 40.800 -0.057 0.000 0.939 69 D HN 0.379 nan 8.370 nan 0.000 0.481 70 F N 0.926 120.494 119.950 -0.636 0.000 2.102 70 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 70 F C 2.422 177.672 175.800 -0.916 0.000 1.105 70 F CA 1.158 58.645 58.000 -0.855 0.000 1.239 70 F CB -0.845 37.171 39.000 -1.640 0.000 0.991 70 F HN 0.161 nan 8.300 nan 0.000 0.474 71 H N -1.414 117.260 119.070 -0.660 0.000 2.353 71 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 71 H C 2.526 177.235 175.328 -1.032 0.000 1.090 71 H CA 0.914 56.410 56.048 -0.920 0.000 1.327 71 H CB -0.754 28.096 29.762 -1.518 0.000 1.383 71 H HN 0.308 nan 8.280 nan 0.000 0.508 72 G N -0.106 107.995 108.800 -1.164 0.000 2.404 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 72 G C 1.707 175.873 174.900 -1.224 0.000 1.174 72 G CA 1.359 45.547 45.100 -1.520 0.000 0.780 72 G HN 0.335 nan 8.290 nan 0.000 0.537 73 T N 1.772 115.575 114.554 -1.251 0.000 2.746 73 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 73 T C 2.809 177.013 174.700 -0.827 0.000 1.039 73 T CA 1.488 62.998 62.100 -0.983 0.000 1.142 73 T CB -0.381 67.725 68.868 -1.270 0.000 0.866 73 T HN 0.368 nan 8.240 nan 0.000 0.444 74 A N 1.397 123.781 122.820 -0.725 0.000 1.883 74 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 74 A C 2.239 179.619 177.584 -0.340 0.000 1.186 74 A CA 1.292 53.087 52.037 -0.403 0.000 0.624 74 A CB -0.836 17.914 19.000 -0.417 0.000 0.822 74 A HN 0.377 nan 8.150 nan 0.000 0.444 75 L N 0.001 120.980 121.223 -0.406 0.000 2.017 75 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 75 L C 2.471 179.307 176.870 -0.056 0.000 1.073 75 L CA 1.887 56.531 54.840 -0.327 0.000 0.745 75 L CB -0.707 40.967 42.059 -0.642 0.000 0.894 75 L HN 0.176 nan 8.230 nan 0.000 0.432 76 V N 0.082 119.993 119.914 -0.005 0.000 2.332 76 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 76 V C 2.805 179.058 176.094 0.265 0.000 1.055 76 V CA 1.598 63.991 62.300 0.154 0.000 1.038 76 V CB -1.484 30.385 31.823 0.076 0.000 0.651 76 V HN 0.590 nan 8.190 nan 0.000 0.450 77 A N -0.932 121.991 122.820 0.171 0.000 1.902 77 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 77 A C 2.168 179.937 177.584 0.309 0.000 1.181 77 A CA 2.098 54.297 52.037 0.269 0.000 0.623 77 A CB -0.795 18.411 19.000 0.343 0.000 0.818 77 A HN 0.628 nan 8.150 nan 0.000 0.443 78 Y N 1.822 122.260 120.300 0.229 0.000 2.224 78 Y HA -0.198 4.352 4.550 -0.001 0.000 0.289 78 Y C 2.712 178.693 175.900 0.136 0.000 1.146 78 Y CA 2.236 60.444 58.100 0.180 0.000 1.182 78 Y CB -0.527 37.953 38.460 0.033 0.000 0.983 78 Y HN 0.437 nan 8.280 nan 0.000 0.524 79 T N -1.891 112.777 114.554 0.190 0.000 3.163 79 T HA 0.194 4.544 4.350 -0.000 0.000 0.260 79 T C 1.085 175.764 174.700 -0.035 0.000 1.156 79 T CA 0.327 62.520 62.100 0.155 0.000 1.072 79 T CB -0.806 68.302 68.868 0.399 0.000 0.937 79 T HN 0.329 nan 8.240 nan 0.000 0.528 80 G N 1.038 109.785 108.800 -0.088 0.000 2.583 80 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 80 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 80 G C 0.958 175.686 174.900 -0.286 0.000 1.376 80 G CA -0.088 44.763 45.100 -0.415 0.000 1.043 80 G HN 0.316 nan 8.290 nan 0.000 0.538 81 S N -1.096 114.460 115.700 -0.241 0.000 2.561 81 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 81 S C 1.962 176.513 174.600 -0.082 0.000 0.977 81 S CA 0.469 58.581 58.200 -0.147 0.000 0.926 81 S CB -0.022 63.106 63.200 -0.119 0.000 0.769 81 S HN 0.333 nan 8.310 nan 0.000 0.533 82 I N 2.077 122.606 120.570 -0.067 0.000 2.928 82 I HA 0.229 4.399 4.170 -0.000 0.000 0.266 82 I C 2.326 178.443 176.117 -0.000 0.000 1.234 82 I CA 0.104 61.389 61.300 -0.025 0.000 1.483 82 I CB -0.768 37.196 38.000 -0.060 0.000 1.097 82 I HN 0.303 nan 8.210 nan 0.000 0.455 83 A N -0.116 122.654 122.820 -0.083 0.000 1.927 83 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 83 A C 2.385 179.998 177.584 0.047 0.000 1.185 83 A CA 2.425 54.384 52.037 -0.130 0.000 0.639 83 A CB -1.277 17.372 19.000 -0.585 0.000 0.820 83 A HN 0.289 nan 8.150 nan 0.000 0.451 84 V N 0.155 120.078 119.914 0.015 0.000 2.261 84 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 84 V C 2.352 178.503 176.094 0.094 0.000 1.047 84 V CA 2.606 64.941 62.300 0.059 0.000 1.015 84 V CB -0.855 30.994 31.823 0.043 0.000 0.642 84 V HN 0.736 nan 8.190 nan 0.000 0.446 85 D N -0.846 119.617 120.400 0.106 0.000 2.117 85 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 85 D C 1.929 178.291 176.300 0.103 0.000 0.987 85 D CA 1.265 55.351 54.000 0.144 0.000 0.829 85 D CB -0.171 40.751 40.800 0.204 0.000 0.961 85 D HN 0.355 nan 8.370 nan 0.000 0.460 86 F N 1.322 121.154 119.950 -0.196 0.000 2.069 86 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 86 F C 1.935 177.709 175.800 -0.043 0.000 1.113 86 F CA 1.434 59.097 58.000 -0.561 0.000 1.214 86 F CB -0.715 38.026 39.000 -0.432 0.000 0.978 86 F HN -0.059 nan 8.300 nan 0.000 0.474 87 N N 0.706 119.362 118.700 -0.073 0.000 2.104 87 N HA -0.220 4.519 4.740 -0.000 0.000 0.190 87 N C 2.173 177.683 175.510 0.001 0.000 1.024 87 N CA 1.366 54.379 53.050 -0.062 0.000 0.853 87 N CB -0.624 37.942 38.487 0.132 0.000 1.008 87 N HN 0.384 nan 8.380 nan 0.000 0.424 88 R N 0.901 121.438 120.500 0.063 0.000 2.070 88 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 88 R C 1.992 178.387 176.300 0.158 0.000 1.137 88 R CA 1.493 57.661 56.100 0.114 0.000 0.945 88 R CB -0.335 30.041 30.300 0.125 0.000 0.845 88 R HN 0.187 nan 8.270 nan 0.000 0.430 89 A N 0.323 123.264 122.820 0.200 0.000 1.940 89 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 89 A C 2.319 180.195 177.584 0.487 0.000 1.176 89 A CA 1.789 54.066 52.037 0.400 0.000 0.631 89 A CB -0.570 18.759 19.000 0.547 0.000 0.814 89 A HN 0.252 nan 8.150 nan 0.000 0.446 90 V N 0.002 120.107 119.914 0.319 0.000 2.270 90 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 90 V C 2.649 178.860 176.094 0.194 0.000 1.043 90 V CA 2.139 64.587 62.300 0.245 0.000 1.014 90 V CB -0.790 31.071 31.823 0.064 0.000 0.645 90 V HN 0.685 nan 8.190 nan 0.000 0.447 91 R N 0.414 121.006 120.500 0.154 0.000 2.105 91 R HA -0.192 4.147 4.340 -0.000 0.000 0.239 91 R C 1.477 177.880 176.300 0.172 0.000 1.135 91 R CA 1.938 58.131 56.100 0.155 0.000 0.967 91 R CB -0.073 30.314 30.300 0.144 0.000 0.861 91 R HN 0.603 nan 8.270 nan 0.000 0.442 92 E N -0.406 119.904 120.200 0.183 0.000 2.496 92 E HA -0.000 4.350 4.350 -0.000 0.000 0.200 92 E C 0.433 177.129 176.600 0.160 0.000 1.016 92 E CA -0.450 56.045 56.400 0.158 0.000 0.962 92 E CB 0.107 29.887 29.700 0.133 0.000 1.071 92 E HN 0.235 nan 8.360 nan 0.000 0.457 93 F N 2.286 122.246 119.950 0.017 0.000 2.025 93 F HA -0.257 4.269 4.527 -0.000 0.000 0.297 93 F C 2.123 177.892 175.800 -0.050 0.000 1.132 93 F CA 1.815 59.749 58.000 -0.111 0.000 1.191 93 F CB 0.087 38.907 39.000 -0.301 0.000 0.963 93 F HN -0.128 nan 8.300 nan 0.000 0.481 94 K N -0.134 120.323 120.400 0.095 0.000 2.281 94 K HA -0.216 4.104 4.320 -0.000 0.000 0.203 94 K C 1.532 178.103 176.600 -0.050 0.000 1.046 94 K CA 1.504 57.813 56.287 0.038 0.000 0.938 94 K CB -0.121 32.514 32.500 0.226 0.000 0.737 94 K HN 0.222 nan 8.250 nan 0.000 0.458 95 E N 0.865 121.050 120.200 -0.026 0.000 2.478 95 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 95 E C -0.493 176.072 176.600 -0.059 0.000 1.046 95 E CA 0.546 56.936 56.400 -0.017 0.000 0.870 95 E CB 0.028 29.742 29.700 0.023 0.000 0.818 95 E HN 0.470 nan 8.360 nan 0.000 0.527 96 N N -3.004 115.609 118.700 -0.145 0.000 3.884 96 N HA -0.037 4.703 4.740 -0.000 0.000 0.110 96 N C -2.480 172.862 175.510 -0.280 0.000 0.959 96 N CA -0.295 52.663 53.050 -0.153 0.000 2.629 96 N CB -0.803 37.644 38.487 -0.066 0.000 1.472 96 N HN -0.082 nan 8.380 nan 0.000 0.776 97 P HA -0.101 nan 4.420 nan 0.000 0.224 97 P C 1.499 178.588 177.300 -0.352 0.000 1.142 97 P CA 1.412 63.970 63.100 -0.903 0.000 0.778 97 P CB -0.219 30.800 31.700 -1.135 0.000 0.764 98 G N 0.093 108.777 108.800 -0.194 0.000 2.422 98 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 98 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 98 G C 1.280 176.119 174.900 -0.102 0.000 1.140 98 G CA 0.175 45.221 45.100 -0.090 0.000 0.775 98 G HN 0.354 nan 8.290 nan 0.000 0.545 99 Q N -0.135 119.595 119.800 -0.116 0.000 2.526 99 Q HA 0.263 4.602 4.340 -0.000 0.000 0.353 99 Q C -1.193 174.622 176.000 -0.308 0.000 0.977 99 Q CA -0.604 55.080 55.803 -0.198 0.000 1.027 99 Q CB 0.172 28.912 28.738 0.003 0.000 1.272 99 Q HN 0.326 nan 8.270 nan 0.000 0.420 100 F N 0.562 120.228 119.950 -0.473 0.000 2.334 100 F HA 0.234 4.761 4.527 -0.001 0.000 0.367 100 F C -0.252 175.316 175.800 -0.388 0.000 1.115 100 F CA -0.765 57.108 58.000 -0.212 0.000 1.116 100 F CB 0.461 39.530 39.000 0.115 0.000 1.230 100 F HN 0.165 nan 8.300 nan 0.000 0.484 101 H N 5.745 124.577 119.070 -0.396 0.000 2.533 101 H HA 0.232 4.787 4.556 -0.000 0.000 0.281 101 H C -0.981 173.855 175.328 -0.820 0.000 1.238 101 H CA 0.175 55.917 56.048 -0.510 0.000 1.024 101 H CB -0.063 29.463 29.762 -0.393 0.000 1.604 101 H HN 0.622 nan 8.280 nan 0.000 0.531 102 Y N -0.455 119.465 120.300 -0.634 0.000 2.777 102 Y HA 0.173 4.723 4.550 -0.000 0.000 0.248 102 Y C 1.278 177.179 175.900 0.002 0.000 1.127 102 Y CA -0.614 57.335 58.100 -0.252 0.000 1.149 102 Y CB 0.384 38.807 38.460 -0.061 0.000 1.230 102 Y HN 0.097 nan 8.280 nan 0.000 0.586 103 K N 0.523 120.918 120.400 -0.008 0.000 2.032 103 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 103 K C 2.163 178.908 176.600 0.243 0.000 1.048 103 K CA 1.724 58.094 56.287 0.137 0.000 0.927 103 K CB -0.079 32.197 32.500 -0.375 0.000 0.712 103 K HN 0.344 nan 8.250 nan 0.000 0.441 104 A N 0.829 123.690 122.820 0.069 0.000 1.898 104 A HA -0.102 4.217 4.320 -0.000 0.000 0.214 104 A C 1.986 179.684 177.584 0.190 0.000 1.183 104 A CA 0.747 52.781 52.037 -0.006 0.000 0.622 104 A CB -0.595 18.320 19.000 -0.142 0.000 0.824 104 A HN 0.284 nan 8.150 nan 0.000 0.444 105 F N 0.413 120.465 119.950 0.170 0.000 2.069 105 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 105 F C 2.411 178.345 175.800 0.223 0.000 1.113 105 F CA 2.301 60.435 58.000 0.224 0.000 1.214 105 F CB -0.441 38.678 39.000 0.198 0.000 0.978 105 F HN 0.505 nan 8.300 nan 0.000 0.474 106 H N -1.016 118.355 119.070 0.503 0.000 2.319 106 H HA -0.285 4.270 4.556 -0.000 0.000 0.297 106 H C 2.221 177.778 175.328 0.381 0.000 1.097 106 H CA 2.412 58.863 56.048 0.672 0.000 1.285 106 H CB -1.074 29.384 29.762 1.160 0.000 1.368 106 H HN 0.471 nan 8.280 nan 0.000 0.495 107 Y N 0.759 121.269 120.300 0.349 0.000 2.114 107 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 107 Y C 2.205 177.934 175.900 -0.286 0.000 1.143 107 Y CA 1.968 59.912 58.100 -0.260 0.000 1.135 107 Y CB -0.995 37.059 38.460 -0.677 0.000 0.980 107 Y HN 0.096 nan 8.280 nan 0.000 0.499 108 Y N -0.396 119.657 120.300 -0.413 0.000 2.181 108 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 108 Y C 2.410 178.013 175.900 -0.496 0.000 1.146 108 Y CA 1.590 59.417 58.100 -0.456 0.000 1.164 108 Y CB -1.103 37.235 38.460 -0.204 0.000 0.982 108 Y HN 0.288 nan 8.280 nan 0.000 0.515 109 L N -0.654 120.288 121.223 -0.469 0.000 2.056 109 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 109 L C 2.202 178.773 176.870 -0.498 0.000 1.078 109 L CA 2.102 56.534 54.840 -0.679 0.000 0.749 109 L CB -1.038 40.350 42.059 -1.117 0.000 0.901 109 L HN 0.144 nan 8.230 nan 0.000 0.433 110 T N -0.823 113.567 114.554 -0.272 0.000 2.708 110 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 110 T C 2.035 176.697 174.700 -0.063 0.000 1.037 110 T CA 1.617 63.784 62.100 0.111 0.000 1.146 110 T CB -0.235 68.866 68.868 0.388 0.000 0.865 110 T HN 0.171 nan 8.240 nan 0.000 0.435 111 R N 1.548 121.843 120.500 -0.341 0.000 2.075 111 R HA 0.143 4.482 4.340 -0.000 0.000 0.232 111 R C 2.409 178.481 176.300 -0.379 0.000 1.126 111 R CA 1.574 57.431 56.100 -0.405 0.000 0.963 111 R CB -1.068 28.812 30.300 -0.700 0.000 0.858 111 R HN 0.348 nan 8.270 nan 0.000 0.435 112 A N 0.625 123.207 122.820 -0.395 0.000 1.873 112 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 112 A C 2.259 179.791 177.584 -0.087 0.000 1.193 112 A CA 1.802 53.650 52.037 -0.314 0.000 0.629 112 A CB -0.824 17.964 19.000 -0.354 0.000 0.826 112 A HN 0.349 nan 8.150 nan 0.000 0.447 113 L N -0.926 120.228 121.223 -0.115 0.000 2.083 113 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 113 L C 2.902 179.789 176.870 0.029 0.000 1.083 113 L CA 1.592 56.414 54.840 -0.031 0.000 0.752 113 L CB -0.725 41.334 42.059 -0.000 0.000 0.899 113 L HN 0.521 nan 8.230 nan 0.000 0.433 114 Q N -0.070 119.749 119.800 0.032 0.000 2.124 114 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 114 Q C 2.345 178.373 176.000 0.046 0.000 0.977 114 Q CA 1.209 57.048 55.803 0.060 0.000 0.850 114 Q CB -0.104 28.673 28.738 0.064 0.000 0.901 114 Q HN 0.542 nan 8.270 nan 0.000 0.429 115 L N 0.024 121.263 121.223 0.027 0.000 2.109 115 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 115 L C 2.011 178.955 176.870 0.124 0.000 1.086 115 L CA 0.738 55.627 54.840 0.081 0.000 0.760 115 L CB -0.152 41.974 42.059 0.112 0.000 0.910 115 L HN 0.219 nan 8.230 nan 0.000 0.437 116 L N -1.172 120.129 121.223 0.130 0.000 2.554 116 L HA 0.033 4.373 4.340 -0.000 0.000 0.226 116 L C 1.378 178.305 176.870 0.095 0.000 1.137 116 L CA -0.210 54.696 54.840 0.109 0.000 0.863 116 L CB -0.079 42.044 42.059 0.106 0.000 0.985 116 L HN 0.096 nan 8.230 nan 0.000 0.451 117 S N -0.129 115.623 115.700 0.086 0.000 2.603 117 S HA 0.293 4.763 4.470 -0.000 0.000 0.268 117 S C 0.053 174.702 174.600 0.082 0.000 1.317 117 S CA -0.475 57.778 58.200 0.087 0.000 1.012 117 S CB 0.681 63.930 63.200 0.080 0.000 0.926 117 S HN 0.234 nan 8.310 nan 0.000 0.539 118 N N 0.814 119.564 118.700 0.085 0.000 3.343 118 N HA 0.357 5.097 4.740 -0.000 0.000 0.330 118 N C 0.887 176.431 175.510 0.057 0.000 1.560 118 N CA -0.294 52.795 53.050 0.066 0.000 0.752 118 N CB 0.193 38.720 38.487 0.066 0.000 1.863 118 N HN 0.614 nan 8.380 nan 0.000 0.636 119 G N -0.435 108.386 108.800 0.036 0.000 2.464 119 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.217 119 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.217 119 G C 0.051 174.957 174.900 0.010 0.000 1.138 119 G CA 0.303 45.416 45.100 0.022 0.000 0.793 119 G HN 0.502 nan 8.290 nan 0.000 0.539 120 D N 0.362 120.763 120.400 0.002 0.000 2.730 120 D HA -0.007 4.633 4.640 -0.000 0.000 0.225 120 D C 0.214 176.462 176.300 -0.086 0.000 1.107 120 D CA 0.666 54.624 54.000 -0.069 0.000 0.837 120 D CB 0.738 41.509 40.800 -0.049 0.000 1.171 120 D HN 0.048 nan 8.370 nan 0.000 0.498 121 c N 2.346 120.825 118.600 -0.200 0.000 2.529 121 c HA 0.556 5.125 4.570 -0.000 0.000 0.329 121 c C 0.095 173.979 174.090 -0.345 0.000 1.194 121 c CA -0.635 55.624 56.329 -0.117 0.000 1.779 121 c CB 1.109 43.590 42.510 -0.049 0.000 2.322 121 c HN 0.661 nan 8.230 nan 0.000 0.500 122 H N -0.891 118.186 119.070 0.012 0.000 2.949 122 H HA 0.535 5.090 4.556 -0.000 0.000 0.356 122 H C -0.726 174.590 175.328 -0.019 0.000 1.212 122 H CA -0.339 55.708 56.048 -0.002 0.000 1.136 122 H CB 1.292 31.056 29.762 0.004 0.000 1.869 122 H HN 0.507 nan 8.280 nan 0.000 0.556 123 S N 1.519 117.280 115.700 0.103 0.000 2.520 123 S HA 0.462 4.931 4.470 -0.000 0.000 0.324 123 S C -0.505 174.043 174.600 -0.088 0.000 1.069 123 S CA -0.665 57.519 58.200 -0.027 0.000 1.121 123 S CB -0.012 63.188 63.200 0.001 0.000 0.971 123 S HN 0.489 nan 8.310 nan 0.000 0.463 124 V N 2.069 121.845 119.914 -0.230 0.000 3.113 124 V HA 0.816 4.936 4.120 -0.000 0.000 0.316 124 V C -1.719 174.041 176.094 -0.557 0.000 1.125 124 V CA -0.845 61.328 62.300 -0.212 0.000 1.026 124 V CB 1.282 33.065 31.823 -0.066 0.000 1.080 124 V HN 0.652 nan 8.190 nan 0.000 0.444 125 Y N 0.291 120.576 120.300 -0.026 0.000 2.512 125 Y HA 0.833 5.382 4.550 -0.001 0.000 0.348 125 Y C 0.043 175.916 175.900 -0.044 0.000 0.990 125 Y CA -0.780 57.300 58.100 -0.033 0.000 1.033 125 Y CB 2.123 40.559 38.460 -0.040 0.000 1.259 125 Y HN 0.844 nan 8.280 nan 0.000 0.461 126 R N 1.008 121.593 120.500 0.142 0.000 2.538 126 R HA 0.727 5.067 4.340 -0.000 0.000 0.292 126 R C -1.078 175.373 176.300 0.251 0.000 1.008 126 R CA -0.636 55.516 56.100 0.087 0.000 0.896 126 R CB 1.621 31.878 30.300 -0.071 0.000 1.187 126 R HN 0.956 nan 8.270 nan 0.000 0.440 127 G N 1.408 110.353 108.800 0.242 0.000 2.420 127 G HA2 0.572 4.532 3.960 -0.000 0.000 0.331 127 G HA3 0.572 4.532 3.960 -0.000 0.000 0.331 127 G C -0.734 174.426 174.900 0.433 0.000 1.168 127 G CA -0.401 44.964 45.100 0.442 0.000 0.936 127 G HN 0.624 nan 8.290 nan 0.000 0.479 128 T N -1.730 113.093 114.554 0.449 0.000 2.864 128 T HA 0.525 4.874 4.350 -0.000 0.000 0.299 128 T C 0.074 174.856 174.700 0.137 0.000 1.166 128 T CA -0.932 61.364 62.100 0.327 0.000 1.007 128 T CB 2.393 71.531 68.868 0.450 0.000 1.219 128 T HN 0.341 nan 8.240 nan 0.000 0.506 129 K N 0.224 120.682 120.400 0.096 0.000 2.455 129 K HA 0.296 4.616 4.320 -0.000 0.000 0.206 129 K C -0.374 176.236 176.600 0.016 0.000 1.027 129 K CA -0.219 56.046 56.287 -0.037 0.000 1.113 129 K CB 0.829 33.296 32.500 -0.054 0.000 0.850 129 K HN 0.603 nan 8.250 nan 0.000 0.503 130 T N 0.989 115.602 114.554 0.098 0.000 2.841 130 T HA 0.246 4.595 4.350 -0.000 0.000 0.285 130 T C -0.665 174.082 174.700 0.078 0.000 0.991 130 T CA -0.740 61.393 62.100 0.054 0.000 0.966 130 T CB 1.680 70.558 68.868 0.017 0.000 0.962 130 T HN 0.029 nan 8.240 nan 0.000 0.438 131 R N 2.187 122.674 120.500 -0.021 0.000 2.522 131 R HA 0.296 4.635 4.340 -0.000 0.000 0.284 131 R C -1.394 174.813 176.300 -0.155 0.000 1.032 131 R CA 0.010 56.091 56.100 -0.032 0.000 1.049 131 R CB -0.280 29.956 30.300 -0.107 0.000 0.956 131 R HN 0.480 nan 8.270 nan 0.000 0.422 132 F N 3.988 123.924 119.950 -0.025 0.000 2.444 132 F HA 0.316 4.842 4.527 -0.001 0.000 0.342 132 F C -0.004 175.880 175.800 0.140 0.000 1.121 132 F CA -0.444 57.599 58.000 0.072 0.000 0.997 132 F CB 1.263 40.422 39.000 0.265 0.000 1.130 132 F HN 0.487 nan 8.300 nan 0.000 0.454 133 H N 3.192 122.411 119.070 0.248 0.000 2.481 133 H HA 0.148 4.703 4.556 -0.001 0.000 0.333 133 H C -1.098 174.389 175.328 0.266 0.000 1.066 133 H CA -0.896 55.274 56.048 0.203 0.000 1.209 133 H CB 1.028 30.854 29.762 0.105 0.000 1.445 133 H HN 0.497 nan 8.280 nan 0.000 0.488 134 Y N 3.025 123.473 120.300 0.247 0.000 2.393 134 Y HA 0.101 4.651 4.550 -0.000 0.000 0.338 134 Y C 0.872 176.839 175.900 0.113 0.000 1.029 134 Y CA -0.830 57.370 58.100 0.167 0.000 1.239 134 Y CB 0.712 39.245 38.460 0.121 0.000 1.170 134 Y HN 0.595 nan 8.280 nan 0.000 0.515 135 T N 2.022 116.398 114.554 -0.297 0.000 3.287 135 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 135 T C 1.084 175.433 174.700 -0.585 0.000 0.975 135 T CA -0.079 61.817 62.100 -0.341 0.000 0.912 135 T CB -0.984 67.818 68.868 -0.111 0.000 1.071 135 T HN 1.275 nan 8.240 nan 0.000 0.578 136 G N 0.774 108.780 108.800 -1.322 0.000 2.395 136 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.300 136 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.300 136 G C 0.957 175.650 174.900 -0.346 0.000 0.998 136 G CA 0.090 44.653 45.100 -0.895 0.000 1.046 136 G HN 1.034 nan 8.290 nan 0.000 0.513 137 A N -1.132 121.549 122.820 -0.233 0.000 2.016 137 A HA 0.511 4.831 4.320 -0.000 0.000 0.217 137 A C 2.604 180.236 177.584 0.079 0.000 1.162 137 A CA 2.128 54.156 52.037 -0.014 0.000 0.662 137 A CB -0.143 18.883 19.000 0.042 0.000 0.812 137 A HN 2.438 nan 8.150 nan 0.000 0.450 138 G N -1.921 107.011 108.800 0.219 0.000 2.316 138 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.203 138 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.203 138 G C 0.362 175.367 174.900 0.175 0.000 0.999 138 G CA 0.573 45.785 45.100 0.187 0.000 0.649 138 G HN 1.861 nan 8.290 nan 0.000 0.489 139 S N -1.563 114.249 115.700 0.186 0.000 2.656 139 S HA 0.848 5.318 4.470 -0.000 0.000 0.273 139 S C -1.313 173.366 174.600 0.132 0.000 1.168 139 S CA -0.185 58.081 58.200 0.110 0.000 0.817 139 S CB 2.854 66.083 63.200 0.050 0.000 1.146 139 S HN 1.308 nan 8.310 nan 0.000 0.475 140 V N 0.757 120.713 119.914 0.071 0.000 2.888 140 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 140 V C -0.926 175.161 176.094 -0.011 0.000 1.114 140 V CA -0.665 61.662 62.300 0.045 0.000 0.940 140 V CB 2.188 34.000 31.823 -0.018 0.000 1.021 140 V HN 0.956 nan 8.190 nan 0.000 0.426 141 R N 2.345 122.799 120.500 -0.077 0.000 2.673 141 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 141 R C -0.363 175.851 176.300 -0.143 0.000 0.991 141 R CA -0.646 55.391 56.100 -0.106 0.000 0.896 141 R CB 1.925 32.196 30.300 -0.049 0.000 1.201 141 R HN 0.609 nan 8.270 nan 0.000 0.457 142 F N 0.777 120.738 119.950 0.019 0.000 2.456 142 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 142 F C 1.996 177.787 175.800 -0.015 0.000 1.104 142 F CA 1.708 59.688 58.000 -0.034 0.000 1.435 142 F CB 0.035 38.968 39.000 -0.112 0.000 1.078 142 F HN 1.003 nan 8.300 nan 0.000 0.546 143 G N -0.188 108.678 108.800 0.110 0.000 4.655 143 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 143 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 143 G C 0.547 175.454 174.900 0.010 0.000 1.403 143 G CA 0.259 45.397 45.100 0.064 0.000 0.931 143 G HN 0.505 nan 8.290 nan 0.000 0.654 144 Q N 0.647 120.484 119.800 0.061 0.000 2.317 144 Q HA 0.661 5.001 4.340 -0.000 0.000 0.229 144 Q C -0.200 175.783 176.000 -0.029 0.000 0.984 144 Q CA -0.823 54.999 55.803 0.032 0.000 0.911 144 Q CB 0.831 29.627 28.738 0.096 0.000 1.217 144 Q HN 0.337 nan 8.270 nan 0.000 0.501 145 F N 0.843 120.771 119.950 -0.037 0.000 2.496 145 F HA 0.221 4.748 4.527 -0.000 0.000 0.344 145 F C 0.850 176.627 175.800 -0.040 0.000 1.155 145 F CA 0.740 58.675 58.000 -0.109 0.000 1.302 145 F CB 1.258 40.077 39.000 -0.301 0.000 1.159 145 F HN 0.657 nan 8.300 nan 0.000 0.595 146 T N 0.417 114.985 114.554 0.024 0.000 2.971 146 T HA 0.525 4.874 4.350 -0.000 0.000 0.304 146 T C -0.612 174.011 174.700 -0.128 0.000 1.038 146 T CA -0.820 61.190 62.100 -0.151 0.000 1.007 146 T CB 0.901 69.361 68.868 -0.681 0.000 1.055 146 T HN 0.731 nan 8.240 nan 0.000 0.451 147 S N 3.365 119.028 115.700 -0.062 0.000 2.632 147 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 147 S C 0.217 174.698 174.600 -0.199 0.000 1.260 147 S CA -0.071 58.087 58.200 -0.070 0.000 1.010 147 S CB 1.033 64.216 63.200 -0.028 0.000 0.965 147 S HN 1.702 nan 8.310 nan 0.000 0.534 148 S N 0.212 115.817 115.700 -0.158 0.000 2.727 148 S HA 0.783 5.253 4.470 -0.000 0.000 0.278 148 S C -0.853 173.699 174.600 -0.079 0.000 1.186 148 S CA -0.617 57.493 58.200 -0.149 0.000 0.836 148 S CB 1.122 64.242 63.200 -0.133 0.000 1.186 148 S HN 1.389 nan 8.310 nan 0.000 0.499 149 S N -0.676 115.024 115.700 -0.001 0.000 2.540 149 S HA 0.525 4.994 4.470 -0.000 0.000 0.275 149 S C 0.327 175.029 174.600 0.171 0.000 1.123 149 S CA -0.921 57.323 58.200 0.073 0.000 0.907 149 S CB 1.046 64.280 63.200 0.057 0.000 1.081 149 S HN 0.722 nan 8.310 nan 0.000 0.476 150 L N 2.384 123.706 121.223 0.165 0.000 2.265 150 L HA 0.077 4.417 4.340 -0.000 0.000 0.215 150 L C 1.351 178.361 176.870 0.234 0.000 1.117 150 L CA 0.746 55.700 54.840 0.190 0.000 0.782 150 L CB -0.203 41.923 42.059 0.111 0.000 0.914 150 L HN 0.590 nan 8.230 nan 0.000 0.441 151 S N -0.147 115.642 115.700 0.148 0.000 2.457 151 S HA 0.110 4.580 4.470 -0.000 0.000 0.289 151 S C 0.966 175.491 174.600 -0.125 0.000 1.163 151 S CA -0.693 57.519 58.200 0.019 0.000 1.078 151 S CB 1.363 64.579 63.200 0.026 0.000 0.987 151 S HN 0.170 nan 8.310 nan 0.000 0.482 152 K N 4.034 124.106 120.400 -0.548 0.000 2.217 152 K HA -0.059 4.260 4.320 -0.000 0.000 0.202 152 K C 1.860 178.263 176.600 -0.327 0.000 1.051 152 K CA 1.154 56.930 56.287 -0.852 0.000 0.952 152 K CB -0.083 31.633 32.500 -1.307 0.000 0.736 152 K HN 0.603 nan 8.250 nan 0.000 0.453 153 K N 0.475 120.754 120.400 -0.203 0.000 2.026 153 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 153 K C 1.757 178.354 176.600 -0.005 0.000 1.048 153 K CA 1.568 57.801 56.287 -0.091 0.000 0.929 153 K CB -0.125 32.343 32.500 -0.053 0.000 0.713 153 K HN -0.018 nan 8.250 nan 0.000 0.439 154 V N 1.133 121.075 119.914 0.047 0.000 2.261 154 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 154 V C 2.388 178.653 176.094 0.286 0.000 1.047 154 V CA 2.060 64.467 62.300 0.178 0.000 1.015 154 V CB -0.985 30.951 31.823 0.187 0.000 0.642 154 V HN 0.549 nan 8.190 nan 0.000 0.446 155 A N -0.754 122.166 122.820 0.168 0.000 2.032 155 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 155 A C 2.087 179.797 177.584 0.210 0.000 1.165 155 A CA 2.090 54.240 52.037 0.190 0.000 0.645 155 A CB -0.443 18.631 19.000 0.124 0.000 0.807 155 A HN 0.720 nan 8.150 nan 0.000 0.453 156 Q N 0.269 120.101 119.800 0.054 0.000 2.356 156 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 156 Q C 0.741 176.807 176.000 0.111 0.000 0.901 156 Q CA 0.312 56.082 55.803 -0.055 0.000 0.938 156 Q CB 0.057 28.647 28.738 -0.247 0.000 1.081 156 Q HN 0.750 nan 8.270 nan 0.000 0.517 157 S N 0.633 116.413 115.700 0.134 0.000 2.573 157 S HA -0.014 4.456 4.470 -0.000 0.000 0.277 157 S C 1.073 175.700 174.600 0.045 0.000 1.346 157 S CA -0.395 57.844 58.200 0.066 0.000 1.034 157 S CB 0.867 64.079 63.200 0.021 0.000 0.879 157 S HN 0.146 nan 8.310 nan 0.000 0.528 158 Q N 0.682 120.483 119.800 0.001 0.000 2.522 158 Q HA -0.128 4.211 4.340 -0.000 0.000 0.216 158 Q C 1.389 177.310 176.000 -0.132 0.000 0.986 158 Q CA 0.977 56.766 55.803 -0.023 0.000 0.901 158 Q CB -0.236 28.482 28.738 -0.033 0.000 0.954 158 Q HN 0.722 nan 8.270 nan 0.000 0.502 159 E N -0.453 119.564 120.200 -0.306 0.000 2.072 159 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 159 E C 1.353 177.551 176.600 -0.670 0.000 0.982 159 E CA 1.019 57.031 56.400 -0.647 0.000 0.803 159 E CB -0.032 28.959 29.700 -1.182 0.000 0.755 159 E HN 0.421 nan 8.360 nan 0.000 0.453 160 F N -1.951 118.059 119.950 0.100 0.000 2.740 160 F HA 0.257 4.784 4.527 -0.001 0.000 0.304 160 F C 0.753 176.666 175.800 0.188 0.000 1.098 160 F CA -0.571 57.504 58.000 0.126 0.000 1.258 160 F CB 0.195 39.274 39.000 0.133 0.000 1.061 160 F HN -0.159 nan 8.300 nan 0.000 0.598 161 F N 0.892 120.945 119.950 0.173 0.000 2.541 161 F HA 0.700 5.227 4.527 -0.000 0.000 0.331 161 F C -0.047 175.793 175.800 0.066 0.000 1.057 161 F CA -0.932 57.147 58.000 0.132 0.000 0.975 161 F CB 1.595 40.676 39.000 0.134 0.000 1.246 161 F HN -0.121 nan 8.300 nan 0.000 0.484 162 S N 2.075 117.186 115.700 -0.980 0.000 2.578 162 S HA 0.231 4.700 4.470 -0.000 0.000 0.272 162 S C -0.490 173.627 174.600 -0.805 0.000 1.145 162 S CA -0.856 56.990 58.200 -0.589 0.000 0.835 162 S CB 1.230 64.235 63.200 -0.326 0.000 1.104 162 S HN 0.639 nan 8.310 nan 0.000 0.458 163 D N 0.833 121.098 120.400 -0.225 0.000 2.190 163 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 163 D C 1.283 177.588 176.300 0.008 0.000 0.992 163 D CA 1.688 55.672 54.000 -0.027 0.000 0.854 163 D CB -0.367 40.502 40.800 0.115 0.000 0.936 163 D HN 0.758 nan 8.370 nan 0.000 0.462 164 H N -0.257 118.695 119.070 -0.197 0.000 2.559 164 H HA 0.157 4.713 4.556 -0.001 0.000 0.273 164 H C 1.527 176.769 175.328 -0.144 0.000 1.000 164 H CA 0.015 55.984 56.048 -0.133 0.000 1.195 164 H CB 0.503 30.204 29.762 -0.102 0.000 1.368 164 H HN 0.048 nan 8.280 nan 0.000 0.592 165 G N 0.107 108.812 108.800 -0.158 0.000 2.890 165 G HA2 0.367 4.327 3.960 -0.000 0.000 0.189 165 G HA3 0.367 4.327 3.960 -0.000 0.000 0.189 165 G C -0.587 174.307 174.900 -0.010 0.000 1.342 165 G CA -0.296 44.733 45.100 -0.117 0.000 1.026 165 G HN 0.076 nan 8.290 nan 0.000 0.579 166 T N -0.220 114.416 114.554 0.137 0.000 2.909 166 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 166 T C -1.502 173.367 174.700 0.282 0.000 1.073 166 T CA -0.270 61.929 62.100 0.164 0.000 0.999 166 T CB 1.941 70.774 68.868 -0.058 0.000 1.098 166 T HN 0.439 nan 8.240 nan 0.000 0.477 167 L N 3.121 124.413 121.223 0.116 0.000 2.316 167 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 167 L C -1.625 175.117 176.870 -0.213 0.000 1.006 167 L CA -0.542 54.309 54.840 0.019 0.000 0.836 167 L CB -0.051 41.925 42.059 -0.139 0.000 1.221 167 L HN 0.518 nan 8.230 nan 0.000 0.418 168 F N 5.764 125.683 119.950 -0.050 0.000 2.404 168 F HA 0.467 4.994 4.527 -0.000 0.000 0.345 168 F C 0.411 176.068 175.800 -0.238 0.000 1.110 168 F CA -0.284 57.624 58.000 -0.152 0.000 1.130 168 F CB 0.947 39.886 39.000 -0.103 0.000 1.129 168 F HN 0.265 nan 8.300 nan 0.000 0.500 169 I N 5.818 126.239 120.570 -0.248 0.000 2.359 169 I HA 0.357 4.526 4.170 -0.000 0.000 0.284 169 I C -0.515 175.442 176.117 -0.267 0.000 1.018 169 I CA -0.270 60.794 61.300 -0.393 0.000 1.173 169 I CB 0.653 38.297 38.000 -0.594 0.000 1.326 169 I HN 0.432 nan 8.210 nan 0.000 0.462 170 I N 6.201 126.600 120.570 -0.285 0.000 2.493 170 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 170 I C 0.041 176.077 176.117 -0.135 0.000 0.998 170 I CA -0.853 60.322 61.300 -0.208 0.000 1.137 170 I CB 1.969 39.853 38.000 -0.193 0.000 1.310 170 I HN 0.354 nan 8.210 nan 0.000 0.445 171 K N 4.325 124.707 120.400 -0.030 0.000 2.464 171 K HA 0.387 4.706 4.320 -0.000 0.000 0.252 171 K C -1.049 175.650 176.600 0.164 0.000 1.000 171 K CA -0.134 56.182 56.287 0.048 0.000 0.951 171 K CB 1.511 34.045 32.500 0.058 0.000 1.183 171 K HN 0.765 nan 8.250 nan 0.000 0.445 172 T N 1.522 116.173 114.554 0.162 0.000 2.885 172 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 172 T C 0.240 175.028 174.700 0.146 0.000 1.019 172 T CA -0.491 61.734 62.100 0.209 0.000 1.010 172 T CB 0.784 69.776 68.868 0.206 0.000 1.022 172 T HN 0.649 nan 8.240 nan 0.000 0.466 173 c N 3.694 122.354 118.600 0.100 0.000 3.491 173 c HA 0.420 4.990 4.570 -0.000 0.000 0.298 173 c C 1.659 175.790 174.090 0.068 0.000 1.424 173 c CA -0.397 55.976 56.329 0.073 0.000 1.772 173 c CB -1.084 41.445 42.510 0.033 0.000 2.447 173 c HN 0.820 nan 8.230 nan 0.000 0.670 174 L N 0.386 121.639 121.223 0.051 0.000 2.858 174 L HA 0.297 4.637 4.340 -0.000 0.000 0.251 174 L C 1.483 178.370 176.870 0.028 0.000 1.149 174 L CA 0.150 55.004 54.840 0.023 0.000 0.955 174 L CB -0.159 41.869 42.059 -0.052 0.000 1.289 174 L HN 0.376 nan 8.230 nan 0.000 0.542 175 G N 0.581 109.420 108.800 0.065 0.000 2.544 175 G HA2 0.385 4.345 3.960 -0.000 0.000 0.242 175 G HA3 0.385 4.345 3.960 -0.000 0.000 0.242 175 G C -0.663 174.264 174.900 0.044 0.000 1.247 175 G CA -0.020 45.103 45.100 0.038 0.000 0.840 175 G HN -0.111 nan 8.290 nan 0.000 0.578 176 V N 1.963 121.879 119.914 0.004 0.000 2.588 176 V HA 0.192 4.312 4.120 -0.000 0.000 0.304 176 V C -0.945 175.169 176.094 0.034 0.000 1.042 176 V CA -0.936 61.385 62.300 0.035 0.000 0.877 176 V CB 1.672 33.519 31.823 0.039 0.000 0.996 176 V HN 0.689 nan 8.190 nan 0.000 0.425 177 Y N 6.649 126.891 120.300 -0.097 0.000 2.531 177 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 177 Y C 0.699 176.636 175.900 0.061 0.000 1.024 177 Y CA -0.867 57.193 58.100 -0.066 0.000 1.306 177 Y CB 0.653 39.084 38.460 -0.048 0.000 1.149 177 Y HN 0.623 nan 8.280 nan 0.000 0.527 178 I N 4.065 124.522 120.570 -0.188 0.000 3.064 178 I HA 0.346 4.516 4.170 -0.000 0.000 0.340 178 I C 1.094 177.153 176.117 -0.096 0.000 1.405 178 I CA -0.562 60.737 61.300 -0.002 0.000 0.912 178 I CB 0.563 38.603 38.000 0.068 0.000 1.993 178 I HN 0.484 nan 8.210 nan 0.000 0.547 179 K N 2.987 123.085 120.400 -0.503 0.000 1.978 179 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 179 K C 1.937 178.459 176.600 -0.130 0.000 1.049 179 K CA 2.785 58.844 56.287 -0.379 0.000 0.939 179 K CB -0.056 32.142 32.500 -0.505 0.000 0.721 179 K HN 0.764 nan 8.250 nan 0.000 0.441 180 E N -0.476 119.636 120.200 -0.147 0.000 2.219 180 E HA -0.227 4.122 4.350 -0.000 0.000 0.198 180 E C 1.783 178.261 176.600 -0.203 0.000 0.998 180 E CA 1.434 57.719 56.400 -0.192 0.000 0.818 180 E CB -0.461 29.067 29.700 -0.287 0.000 0.741 180 E HN 0.346 nan 8.360 nan 0.000 0.477 181 F N 1.822 121.768 119.950 -0.007 0.000 2.234 181 F HA 0.039 4.566 4.527 -0.001 0.000 0.296 181 F C 1.907 177.694 175.800 -0.020 0.000 1.089 181 F CA 0.598 58.606 58.000 0.013 0.000 1.343 181 F CB -0.310 38.711 39.000 0.036 0.000 1.040 181 F HN -0.084 nan 8.300 nan 0.000 0.498 182 S N -0.577 115.240 115.700 0.195 0.000 2.580 182 S HA -0.028 4.442 4.470 -0.000 0.000 0.266 182 S C 0.837 175.523 174.600 0.142 0.000 1.354 182 S CA -0.456 57.871 58.200 0.213 0.000 1.008 182 S CB 0.289 63.588 63.200 0.164 0.000 0.898 182 S HN 0.127 nan 8.310 nan 0.000 0.555 183 F N 1.655 121.642 119.950 0.061 0.000 2.743 183 F HA 0.213 4.740 4.527 -0.001 0.000 0.297 183 F C 1.979 177.803 175.800 0.040 0.000 1.131 183 F CA 0.051 58.079 58.000 0.046 0.000 1.426 183 F CB -0.326 38.699 39.000 0.043 0.000 1.116 183 F HN 0.469 nan 8.300 nan 0.000 0.583 184 R N 1.204 121.835 120.500 0.218 0.000 2.277 184 R HA -0.092 4.248 4.340 -0.000 0.000 0.199 184 R C -1.128 175.225 176.300 0.089 0.000 1.020 184 R CA 0.989 57.175 56.100 0.142 0.000 0.911 184 R CB -2.251 28.126 30.300 0.128 0.000 0.725 184 R HN 0.026 nan 8.270 nan 0.000 0.483 185 P HA 0.145 nan 4.420 nan 0.000 0.201 185 P C -1.431 175.908 177.300 0.065 0.000 1.882 185 P CA 0.035 63.166 63.100 0.052 0.000 1.129 185 P CB 0.586 32.294 31.700 0.012 0.000 1.794 186 D N -0.000 120.451 120.400 0.086 0.000 2.520 186 D HA -0.020 4.619 4.640 -0.000 0.000 0.223 186 D C 0.651 177.019 176.300 0.113 0.000 1.186 186 D CA 0.065 54.120 54.000 0.092 0.000 0.821 186 D CB 0.227 41.073 40.800 0.077 0.000 1.072 186 D HN 0.246 nan 8.370 nan 0.000 0.518 187 Q N 0.852 120.728 119.800 0.127 0.000 2.320 187 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 187 Q C -0.395 175.682 176.000 0.128 0.000 0.910 187 Q CA -0.092 55.798 55.803 0.144 0.000 0.946 187 Q CB 0.308 29.152 28.738 0.178 0.000 1.062 187 Q HN 0.077 nan 8.270 nan 0.000 0.503 188 E N 0.630 120.923 120.200 0.155 0.000 2.199 188 E HA -0.241 4.109 4.350 -0.000 0.000 0.208 188 E C -0.509 176.220 176.600 0.215 0.000 1.310 188 E CA 0.771 57.329 56.400 0.263 0.000 0.709 188 E CB -1.878 27.969 29.700 0.244 0.000 1.127 188 E HN 0.532 nan 8.360 nan 0.000 0.354 189 I N 0.245 120.871 120.570 0.094 0.000 2.648 189 I HA -0.009 4.160 4.170 -0.000 0.000 0.284 189 I C 0.829 176.982 176.117 0.059 0.000 1.153 189 I CA 0.088 61.414 61.300 0.044 0.000 1.426 189 I CB 0.666 38.677 38.000 0.018 0.000 1.381 189 I HN -0.161 nan 8.210 nan 0.000 0.571 190 V N 7.409 127.341 119.914 0.030 0.000 2.483 190 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 190 V C -0.338 175.741 176.094 -0.024 0.000 1.027 190 V CA -0.651 61.646 62.300 -0.005 0.000 0.855 190 V CB 1.826 33.603 31.823 -0.076 0.000 0.995 190 V HN 0.370 nan 8.190 nan 0.000 0.424 191 L N 6.937 128.152 121.223 -0.014 0.000 2.265 191 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 191 L C -0.349 176.512 176.870 -0.015 0.000 1.058 191 L CA 0.301 55.139 54.840 -0.004 0.000 0.809 191 L CB 0.849 42.900 42.059 -0.012 0.000 1.179 191 L HN 0.498 nan 8.230 nan 0.000 0.429 192 I N 7.692 128.242 120.570 -0.034 0.000 2.354 192 I HA 0.381 4.550 4.170 -0.000 0.000 0.292 192 I C -2.017 174.016 176.117 -0.140 0.000 0.989 192 I CA -1.932 59.328 61.300 -0.067 0.000 1.188 192 I CB 1.663 39.627 38.000 -0.059 0.000 1.342 192 I HN 0.506 nan 8.210 nan 0.000 0.457 193 P HA 0.051 nan 4.420 nan 0.000 0.271 193 P C 0.754 177.598 177.300 -0.760 0.000 1.216 193 P CA -0.126 62.509 63.100 -0.775 0.000 0.776 193 P CB 1.104 32.123 31.700 -1.135 0.000 0.881 194 G N 2.040 110.333 108.800 -0.845 0.000 2.559 194 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 194 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 194 G C 0.861 175.618 174.900 -0.240 0.000 1.126 194 G CA 0.330 45.203 45.100 -0.378 0.000 0.778 194 G HN 0.657 nan 8.290 nan 0.000 0.543 195 Y N -0.326 119.832 120.300 -0.238 0.000 2.466 195 Y HA 0.433 4.983 4.550 -0.000 0.000 0.272 195 Y C 0.870 176.658 175.900 -0.186 0.000 1.169 195 Y CA -1.264 56.723 58.100 -0.188 0.000 1.285 195 Y CB -0.415 37.928 38.460 -0.195 0.000 1.078 195 Y HN 0.184 nan 8.280 nan 0.000 0.523 196 E N 1.538 121.555 120.200 -0.305 0.000 2.373 196 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 196 E C -1.057 175.265 176.600 -0.464 0.000 1.032 196 E CA -0.384 55.819 56.400 -0.327 0.000 0.889 196 E CB 0.904 30.374 29.700 -0.384 0.000 0.984 196 E HN 0.134 nan 8.360 nan 0.000 0.425 197 V N 5.042 124.668 119.914 -0.479 0.000 2.459 197 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 197 V C -1.117 174.609 176.094 -0.612 0.000 1.029 197 V CA -0.685 61.346 62.300 -0.449 0.000 0.874 197 V CB 0.973 32.679 31.823 -0.195 0.000 0.985 197 V HN 0.574 nan 8.190 nan 0.000 0.438 198 Y N 3.275 123.525 120.300 -0.083 0.000 2.385 198 Y HA 0.344 4.894 4.550 -0.001 0.000 0.341 198 Y C 1.331 177.194 175.900 -0.062 0.000 0.965 198 Y CA -0.523 57.531 58.100 -0.075 0.000 1.180 198 Y CB 1.252 39.645 38.460 -0.112 0.000 1.139 198 Y HN 0.623 nan 8.280 nan 0.000 0.502 199 Q N 1.839 121.669 119.800 0.049 0.000 2.311 199 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 199 Q C 0.337 176.356 176.000 0.032 0.000 0.954 199 Q CA 0.778 56.598 55.803 0.028 0.000 0.885 199 Q CB 0.459 29.203 28.738 0.010 0.000 0.963 199 Q HN 0.432 nan 8.270 nan 0.000 0.471 200 K N 1.166 121.592 120.400 0.043 0.000 2.339 200 K HA 0.384 4.703 4.320 -0.000 0.000 0.264 200 K C -1.612 174.973 176.600 -0.024 0.000 0.986 200 K CA -0.311 55.983 56.287 0.012 0.000 0.866 200 K CB 1.415 33.926 32.500 0.019 0.000 1.103 200 K HN -0.192 nan 8.250 nan 0.000 0.441 201 V N 4.821 124.672 119.914 -0.106 0.000 2.487 201 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 201 V C -0.603 175.379 176.094 -0.187 0.000 1.028 201 V CA -0.862 61.286 62.300 -0.253 0.000 0.860 201 V CB 1.570 32.980 31.823 -0.688 0.000 0.991 201 V HN 0.759 nan 8.190 nan 0.000 0.427 202 R N 2.317 122.768 120.500 -0.081 0.000 2.515 202 R HA 0.531 4.870 4.340 -0.000 0.000 0.291 202 R C -0.965 175.403 176.300 0.113 0.000 1.046 202 R CA -0.288 55.816 56.100 0.006 0.000 0.914 202 R CB 1.944 32.238 30.300 -0.010 0.000 1.191 202 R HN 0.731 nan 8.270 nan 0.000 0.435 203 T N 3.486 118.091 114.554 0.085 0.000 2.845 203 T HA 0.201 4.551 4.350 -0.000 0.000 0.288 203 T C -0.851 173.919 174.700 0.117 0.000 0.980 203 T CA -0.176 61.991 62.100 0.111 0.000 1.071 203 T CB 1.279 70.203 68.868 0.094 0.000 0.941 203 T HN 0.518 nan 8.240 nan 0.000 0.487 204 Q N 2.218 122.120 119.800 0.170 0.000 2.292 204 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 204 Q C 0.307 176.373 176.000 0.110 0.000 1.024 204 Q CA -0.231 55.667 55.803 0.159 0.000 0.768 204 Q CB 1.068 30.009 28.738 0.339 0.000 1.250 204 Q HN 0.996 nan 8.270 nan 0.000 0.447 205 G N 2.119 110.941 108.800 0.038 0.000 2.598 205 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.244 205 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.244 205 G C -0.293 174.589 174.900 -0.030 0.000 1.302 205 G CA 0.388 45.508 45.100 0.034 0.000 0.903 205 G HN 0.724 nan 8.290 nan 0.000 0.575 206 Y N 1.345 121.697 120.300 0.087 0.000 2.490 206 Y HA 0.175 4.724 4.550 -0.000 0.000 0.285 206 Y C 2.133 178.099 175.900 0.109 0.000 1.117 206 Y CA 1.434 59.591 58.100 0.094 0.000 1.262 206 Y CB 0.312 38.820 38.460 0.081 0.000 1.043 206 Y HN 0.625 nan 8.280 nan 0.000 0.553 207 N N -1.098 117.747 118.700 0.242 0.000 2.466 207 N HA 0.128 4.867 4.740 -0.000 0.000 0.272 207 N C -1.116 174.457 175.510 0.106 0.000 1.455 207 N CA -0.210 52.955 53.050 0.191 0.000 0.875 207 N CB -0.114 38.522 38.487 0.249 0.000 1.372 207 N HN 0.054 nan 8.380 nan 0.000 0.492 208 E N 0.651 120.875 120.200 0.039 0.000 2.248 208 E HA 0.513 4.862 4.350 -0.000 0.000 0.267 208 E C -0.896 175.627 176.600 -0.127 0.000 0.877 208 E CA -0.697 55.651 56.400 -0.087 0.000 0.759 208 E CB 2.417 32.101 29.700 -0.026 0.000 1.182 208 E HN 0.172 nan 8.360 nan 0.000 0.418 209 I N 2.999 123.371 120.570 -0.330 0.000 2.534 209 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 209 I C -1.158 174.794 176.117 -0.275 0.000 1.077 209 I CA -0.721 60.455 61.300 -0.207 0.000 1.051 209 I CB 1.195 39.025 38.000 -0.284 0.000 1.234 209 I HN 0.378 nan 8.210 nan 0.000 0.425 210 F N 6.308 126.217 119.950 -0.068 0.000 2.420 210 F HA 0.572 5.100 4.527 0.002 0.000 0.342 210 F C -0.125 175.610 175.800 -0.108 0.000 1.113 210 F CA -0.563 57.396 58.000 -0.068 0.000 1.059 210 F CB 1.277 40.243 39.000 -0.056 0.000 1.128 210 F HN 0.114 nan 8.300 nan 0.000 0.475 211 L N 4.323 125.538 121.223 -0.013 0.000 2.349 211 L HA 0.523 4.862 4.340 -0.000 0.000 0.278 211 L C -0.821 176.028 176.870 -0.035 0.000 0.996 211 L CA -0.515 54.233 54.840 -0.152 0.000 0.825 211 L CB 1.577 43.277 42.059 -0.599 0.000 1.243 211 L HN 0.589 nan 8.230 nan 0.000 0.412 212 D N 0.698 121.144 120.400 0.077 0.000 2.636 212 D HA 0.334 4.974 4.640 -0.000 0.000 0.275 212 D C -0.261 176.125 176.300 0.144 0.000 1.130 212 D CA -0.475 53.596 54.000 0.118 0.000 1.031 212 D CB 2.142 42.982 40.800 0.067 0.000 1.451 212 D HN 0.377 nan 8.370 nan 0.000 0.505 213 S N 0.529 116.287 115.700 0.097 0.000 3.711 213 S HA -0.097 4.373 4.470 -0.000 0.000 0.374 213 S C -2.468 172.163 174.600 0.051 0.000 0.969 213 S CA -0.180 58.056 58.200 0.059 0.000 1.198 213 S CB -1.245 61.977 63.200 0.037 0.000 0.903 213 S HN 0.319 nan 8.310 nan 0.000 0.493 214 P HA 0.333 nan 4.420 nan 0.000 0.269 214 P C -0.172 177.078 177.300 -0.083 0.000 1.209 214 P CA 0.254 63.322 63.100 -0.052 0.000 0.776 214 P CB 0.705 32.418 31.700 0.022 0.000 0.876 215 K N 1.417 121.726 120.400 -0.152 0.000 2.568 215 K HA 0.360 4.680 4.320 -0.000 0.000 0.273 215 K C -1.029 175.514 176.600 -0.096 0.000 0.951 215 K CA -0.819 55.413 56.287 -0.092 0.000 0.854 215 K CB 2.166 34.625 32.500 -0.069 0.000 1.424 215 K HN 0.276 nan 8.250 nan 0.000 0.427 216 R N 3.054 123.528 120.500 -0.044 0.000 2.229 216 R HA 0.325 4.665 4.340 -0.000 0.000 0.328 216 R C -0.784 175.500 176.300 -0.026 0.000 1.009 216 R CA -0.324 55.770 56.100 -0.010 0.000 0.864 216 R CB 1.074 31.389 30.300 0.025 0.000 1.085 216 R HN 0.513 nan 8.270 nan 0.000 0.453 217 K N 2.448 122.831 120.400 -0.029 0.000 2.352 217 K HA 0.347 4.666 4.320 -0.000 0.000 0.240 217 K C -0.594 175.961 176.600 -0.075 0.000 1.017 217 K CA -0.997 55.260 56.287 -0.050 0.000 0.851 217 K CB 2.014 34.482 32.500 -0.053 0.000 1.261 217 K HN 0.312 nan 8.250 nan 0.000 0.451 218 K N 0.586 120.933 120.400 -0.089 0.000 2.276 218 K HA 0.142 4.462 4.320 -0.000 0.000 0.259 218 K C -0.065 176.454 176.600 -0.136 0.000 1.001 218 K CA -0.014 56.200 56.287 -0.123 0.000 0.927 218 K CB 0.645 33.082 32.500 -0.105 0.000 0.969 218 K HN 0.319 nan 8.250 nan 0.000 0.490 219 S N 0.365 115.955 115.700 -0.184 0.000 2.722 219 S HA 0.142 4.612 4.470 -0.000 0.000 0.292 219 S C 0.688 175.181 174.600 -0.179 0.000 1.135 219 S CA -0.858 57.233 58.200 -0.181 0.000 1.003 219 S CB 1.094 64.140 63.200 -0.258 0.000 1.067 219 S HN 0.605 nan 8.310 nan 0.000 0.546 220 N N -0.683 117.906 118.700 -0.185 0.000 2.354 220 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 220 N C -0.772 174.488 175.510 -0.416 0.000 1.021 220 N CA 0.859 53.736 53.050 -0.288 0.000 0.887 220 N CB 0.054 38.347 38.487 -0.324 0.000 0.974 220 N HN 0.439 nan 8.380 nan 0.000 0.437 221 Y N -0.012 120.153 120.300 -0.225 0.000 2.429 221 Y HA 0.465 5.015 4.550 -0.001 0.000 0.342 221 Y C -0.524 175.161 175.900 -0.357 0.000 1.004 221 Y CA -1.185 56.756 58.100 -0.266 0.000 1.075 221 Y CB 1.609 39.862 38.460 -0.345 0.000 1.214 221 Y HN -0.167 nan 8.280 nan 0.000 0.455 222 N N 0.252 118.873 118.700 -0.133 0.000 2.425 222 N HA 0.296 5.035 4.740 -0.000 0.000 0.289 222 N C -1.201 174.213 175.510 -0.160 0.000 1.074 222 N CA -0.460 52.460 53.050 -0.217 0.000 0.905 222 N CB 1.012 39.400 38.487 -0.165 0.000 1.586 222 N HN 0.710 nan 8.380 nan 0.000 0.490 223 c N 2.825 121.305 118.600 -0.201 0.000 4.114 223 c HA -0.163 4.406 4.570 -0.000 0.000 0.300 223 c C 1.834 175.905 174.090 -0.031 0.000 1.423 223 c CA 0.367 56.676 56.329 -0.034 0.000 2.034 223 c CB -2.738 39.777 42.510 0.009 0.000 1.299 223 c HN 0.794 nan 8.230 nan 0.000 0.727 224 L N -0.231 120.932 121.223 -0.100 0.000 2.079 224 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 224 L C 1.742 178.449 176.870 -0.273 0.000 1.081 224 L CA 2.235 56.948 54.840 -0.213 0.000 0.752 224 L CB -0.376 41.453 42.059 -0.383 0.000 0.896 224 L HN 0.555 nan 8.230 nan 0.000 0.433 225 Y N -0.817 119.563 120.300 0.133 0.000 2.607 225 Y HA 0.348 4.897 4.550 -0.000 0.000 0.266 225 Y C 1.451 177.369 175.900 0.030 0.000 1.178 225 Y CA -0.385 57.763 58.100 0.080 0.000 1.226 225 Y CB -0.924 37.591 38.460 0.091 0.000 1.144 225 Y HN 0.197 nan 8.280 nan 0.000 0.528 226 S N 0.000 115.774 115.700 0.124 0.000 2.498 226 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 226 S CA 0.000 58.227 58.200 0.045 0.000 1.107 226 S CB 0.000 63.220 63.200 0.033 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517