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 3a6d_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.019 0.000 0.988 3 K CA 0.000 56.293 56.287 0.011 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 S N 0.656 116.384 115.700 0.046 0.000 2.568 4 S HA 0.270 4.736 4.470 -0.007 0.000 0.282 4 S C 1.296 175.912 174.600 0.025 0.000 1.338 4 S CA 0.423 58.672 58.200 0.081 0.000 1.045 4 S CB 0.586 63.877 63.200 0.152 0.000 0.873 4 S HN 1.738 nan 8.310 nan 0.000 0.516 5 V N 2.276 122.150 119.914 -0.066 0.000 3.647 5 V HA 0.461 4.577 4.120 -0.007 0.000 0.279 5 V C 0.001 175.930 176.094 -0.276 0.000 1.314 5 V CA -0.089 62.089 62.300 -0.203 0.000 1.125 5 V CB -1.051 30.576 31.823 -0.327 0.000 0.907 5 V HN 0.630 nan 8.190 nan 0.000 0.434 6 F N 0.123 120.088 119.950 0.024 0.000 2.411 6 F HA 0.492 5.015 4.527 -0.006 0.000 0.355 6 F C 1.498 177.317 175.800 0.033 0.000 1.117 6 F CA -0.193 57.822 58.000 0.025 0.000 1.139 6 F CB 1.743 40.752 39.000 0.015 0.000 1.120 6 F HN -0.200 nan 8.300 nan 0.000 0.493 7 V N 3.333 123.365 119.914 0.197 0.000 2.392 7 V HA -0.276 3.840 4.120 -0.007 0.000 0.249 7 V C 2.345 178.487 176.094 0.079 0.000 1.059 7 V CA 2.359 64.730 62.300 0.118 0.000 1.051 7 V CB -1.125 30.724 31.823 0.043 0.000 0.658 7 V HN 1.077 nan 8.190 nan 0.000 0.455 8 G N -0.480 108.383 108.800 0.104 0.000 2.462 8 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.220 8 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.220 8 G C 1.291 176.224 174.900 0.054 0.000 1.121 8 G CA 0.687 45.819 45.100 0.053 0.000 0.758 8 G HN 0.627 nan 8.290 nan 0.000 0.559 9 E N -0.461 119.798 120.200 0.099 0.000 2.463 9 E HA 0.262 4.608 4.350 -0.007 0.000 0.193 9 E C 0.295 176.940 176.600 0.076 0.000 1.041 9 E CA -0.341 56.107 56.400 0.080 0.000 0.879 9 E CB 0.339 30.103 29.700 0.107 0.000 0.997 9 E HN 0.338 nan 8.360 nan 0.000 0.478 10 L N 0.887 122.158 121.223 0.081 0.000 2.358 10 L HA 0.315 4.651 4.340 -0.007 0.000 0.268 10 L C 0.795 177.706 176.870 0.067 0.000 1.032 10 L CA -0.860 54.025 54.840 0.076 0.000 0.805 10 L CB 1.408 43.535 42.059 0.114 0.000 1.253 10 L HN -0.019 nan 8.230 nan 0.000 0.452 11 T N -3.528 111.053 114.554 0.046 0.000 2.902 11 T HA 0.094 4.440 4.350 -0.007 0.000 0.280 11 T C 1.153 175.905 174.700 0.087 0.000 0.992 11 T CA -0.735 61.389 62.100 0.039 0.000 1.015 11 T CB 1.019 69.848 68.868 -0.065 0.000 1.044 11 T HN 0.801 nan 8.240 nan 0.000 0.520 12 W N 1.131 122.445 121.300 0.024 0.000 2.392 12 W HA -0.033 4.622 4.660 -0.007 0.000 0.279 12 W C 0.961 177.526 176.519 0.076 0.000 1.225 12 W CA 0.523 57.894 57.345 0.043 0.000 1.233 12 W CB -0.790 28.671 29.460 0.001 0.000 1.122 12 W HN 0.487 nan 8.180 nan 0.000 0.561 13 K N 1.412 121.407 120.400 -0.676 0.000 2.057 13 K HA -0.128 4.188 4.320 -0.007 0.000 0.206 13 K C 1.850 178.300 176.600 -0.250 0.000 1.050 13 K CA 1.822 57.692 56.287 -0.696 0.000 0.935 13 K CB -0.620 31.413 32.500 -0.778 0.000 0.715 13 K HN 0.355 nan 8.250 nan 0.000 0.439 14 E N -0.275 119.838 120.200 -0.144 0.000 2.072 14 E HA -0.197 4.149 4.350 -0.007 0.000 0.191 14 E C 1.974 178.584 176.600 0.016 0.000 0.985 14 E CA 1.013 57.380 56.400 -0.054 0.000 0.801 14 E CB -0.262 29.426 29.700 -0.021 0.000 0.750 14 E HN 0.276 nan 8.360 nan 0.000 0.452 15 Y N 1.918 122.197 120.300 -0.035 0.000 2.145 15 Y HA -0.227 4.319 4.550 -0.006 0.000 0.286 15 Y C 2.233 178.132 175.900 -0.002 0.000 1.145 15 Y CA 1.927 60.026 58.100 -0.002 0.000 1.148 15 Y CB -0.074 38.401 38.460 0.025 0.000 0.981 15 Y HN -0.020 nan 8.280 nan 0.000 0.507 16 E N -0.008 120.203 120.200 0.019 0.000 2.085 16 E HA -0.261 4.085 4.350 -0.007 0.000 0.194 16 E C 2.264 178.789 176.600 -0.125 0.000 0.994 16 E CA 1.237 57.609 56.400 -0.047 0.000 0.801 16 E CB -0.345 29.418 29.700 0.106 0.000 0.743 16 E HN 0.577 nan 8.360 nan 0.000 0.453 17 A N 1.214 123.968 122.820 -0.110 0.000 1.933 17 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 17 A C 2.140 179.650 177.584 -0.124 0.000 1.175 17 A CA 1.127 53.102 52.037 -0.104 0.000 0.628 17 A CB -0.363 18.581 19.000 -0.093 0.000 0.814 17 A HN 0.110 nan 8.150 nan 0.000 0.444 18 R N -0.411 119.996 120.500 -0.156 0.000 2.066 18 R HA -0.062 4.274 4.340 -0.007 0.000 0.232 18 R C 2.130 178.303 176.300 -0.212 0.000 1.131 18 R CA 1.458 57.459 56.100 -0.165 0.000 0.955 18 R CB -1.311 28.898 30.300 -0.152 0.000 0.851 18 R HN 0.429 nan 8.270 nan 0.000 0.432 19 V N 1.373 121.090 119.914 -0.329 0.000 2.427 19 V HA -0.172 3.944 4.120 -0.007 0.000 0.248 19 V C 2.471 178.465 176.094 -0.167 0.000 1.051 19 V CA 1.665 63.791 62.300 -0.290 0.000 1.048 19 V CB -0.893 30.701 31.823 -0.381 0.000 0.666 19 V HN 0.299 nan 8.190 nan 0.000 0.456 20 A N 0.152 122.889 122.820 -0.138 0.000 2.076 20 A HA -0.134 4.182 4.320 -0.007 0.000 0.220 20 A C 2.400 179.939 177.584 -0.076 0.000 1.160 20 A CA 1.812 53.800 52.037 -0.083 0.000 0.653 20 A CB -0.629 18.332 19.000 -0.065 0.000 0.801 20 A HN 0.591 nan 8.150 nan 0.000 0.455 21 A N -1.712 121.053 122.820 -0.091 0.000 1.940 21 A HA 0.229 4.545 4.320 -0.007 0.000 0.219 21 A C 2.308 179.850 177.584 -0.070 0.000 1.176 21 A CA 1.955 53.946 52.037 -0.076 0.000 0.631 21 A CB -0.891 18.059 19.000 -0.083 0.000 0.814 21 A HN 1.907 nan 8.150 nan 0.000 0.446 22 G N -0.862 107.888 108.800 -0.084 0.000 2.232 22 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.226 22 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.226 22 G C 0.220 175.065 174.900 -0.092 0.000 0.996 22 G CA 0.943 45.997 45.100 -0.076 0.000 0.626 22 G HN 1.090 nan 8.290 nan 0.000 0.509 23 D N -0.343 119.997 120.400 -0.101 0.000 2.673 23 D HA 0.342 4.978 4.640 -0.007 0.000 0.278 23 D C 0.569 176.780 176.300 -0.149 0.000 1.393 23 D CA 0.083 54.015 54.000 -0.113 0.000 0.805 23 D CB -0.798 39.961 40.800 -0.067 0.000 1.110 23 D HN 0.431 nan 8.370 nan 0.000 0.476 24 C N 0.955 120.154 119.300 -0.168 0.000 2.653 24 C HA 0.456 4.912 4.460 -0.007 0.000 0.421 24 C C 0.300 175.145 174.990 -0.242 0.000 1.334 24 C CA -0.048 58.865 59.018 -0.175 0.000 1.885 24 C CB -0.214 27.421 27.740 -0.175 0.000 2.645 24 C HN 0.235 nan 8.230 nan 0.000 0.601 25 V N 8.220 128.009 119.914 -0.208 0.000 2.417 25 V HA 0.429 4.545 4.120 -0.007 0.000 0.291 25 V C 0.094 176.104 176.094 -0.140 0.000 1.024 25 V CA -0.277 61.865 62.300 -0.264 0.000 0.861 25 V CB 1.348 33.061 31.823 -0.184 0.000 0.985 25 V HN 0.737 nan 8.190 nan 0.000 0.436 26 L N 5.682 126.829 121.223 -0.127 0.000 2.325 26 L HA 0.682 5.018 4.340 -0.007 0.000 0.278 26 L C -0.341 176.534 176.870 0.008 0.000 1.023 26 L CA -0.460 54.372 54.840 -0.013 0.000 0.811 26 L CB 1.838 43.932 42.059 0.059 0.000 1.249 26 L HN 0.493 nan 8.230 nan 0.000 0.431 27 M N 4.222 123.838 119.600 0.027 0.000 2.395 27 M HA 0.462 4.938 4.480 -0.007 0.000 0.307 27 M C -1.374 174.960 176.300 0.057 0.000 1.091 27 M CA -0.650 54.671 55.300 0.035 0.000 0.919 27 M CB 2.795 35.395 32.600 0.000 0.000 1.662 27 M HN 0.282 nan 8.290 nan 0.000 0.440 28 L N 5.404 126.668 121.223 0.069 0.000 2.372 28 L HA 0.660 4.996 4.340 -0.007 0.000 0.273 28 L C -2.747 174.168 176.870 0.076 0.000 0.989 28 L CA -1.536 53.352 54.840 0.080 0.000 0.841 28 L CB 1.655 43.767 42.059 0.088 0.000 1.225 28 L HN 0.303 nan 8.230 nan 0.000 0.414 29 P HA 0.278 nan 4.420 nan 0.000 0.281 29 P C -1.265 176.089 177.300 0.089 0.000 1.252 29 P CA -0.175 62.971 63.100 0.078 0.000 0.778 29 P CB 1.260 33.008 31.700 0.080 0.000 0.895 30 V N 3.792 123.770 119.914 0.106 0.000 2.349 30 V HA 0.627 4.743 4.120 -0.007 0.000 0.284 30 V C 0.774 176.968 176.094 0.167 0.000 1.014 30 V CA -0.106 62.270 62.300 0.128 0.000 0.826 30 V CB 1.073 32.976 31.823 0.134 0.000 1.009 30 V HN 0.755 nan 8.190 nan 0.000 0.431 31 G N 2.986 111.868 108.800 0.137 0.000 3.247 31 G HA2 0.976 4.932 3.960 -0.007 0.000 0.163 31 G HA3 0.976 4.932 3.960 -0.007 0.000 0.163 31 G C -0.477 174.469 174.900 0.078 0.000 1.206 31 G CA -0.107 45.082 45.100 0.148 0.000 0.918 31 G HN 1.244 nan 8.290 nan 0.000 0.625 32 A N -1.998 120.799 122.820 -0.040 0.000 2.544 32 A HA 0.555 4.871 4.320 -0.007 0.000 0.291 32 A C -2.245 175.235 177.584 -0.173 0.000 1.055 32 A CA -0.465 51.462 52.037 -0.182 0.000 0.651 32 A CB 1.127 19.784 19.000 -0.573 0.000 1.296 32 A HN 1.500 nan 8.150 nan 0.000 0.431 33 L N 1.024 122.140 121.223 -0.178 0.000 2.295 33 L HA 0.791 5.127 4.340 -0.007 0.000 0.281 33 L C -0.237 176.621 176.870 -0.020 0.000 1.018 33 L CA 0.272 55.037 54.840 -0.124 0.000 0.841 33 L CB 0.766 42.721 42.059 -0.173 0.000 1.218 33 L HN 0.793 nan 8.230 nan 0.000 0.424 34 E N 2.444 122.687 120.200 0.072 0.000 2.366 34 E HA 0.356 4.702 4.350 -0.007 0.000 0.278 34 E C -1.326 175.421 176.600 0.244 0.000 0.923 34 E CA -0.858 55.617 56.400 0.125 0.000 0.761 34 E CB 1.565 31.336 29.700 0.118 0.000 1.231 34 E HN 0.654 nan 8.360 nan 0.000 0.443 35 Q N 1.936 121.793 119.800 0.095 0.000 2.315 35 Q HA 0.094 4.430 4.340 -0.007 0.000 0.289 35 Q C -1.007 175.007 176.000 0.024 0.000 1.044 35 Q CA 0.817 56.652 55.803 0.054 0.000 0.920 35 Q CB 0.393 29.062 28.738 -0.116 0.000 1.214 35 Q HN 0.487 nan 8.270 nan 0.000 0.392 36 H N 1.894 120.929 119.070 -0.058 0.000 2.716 36 H HA 0.496 5.046 4.556 -0.011 0.000 0.230 36 H C 0.233 175.468 175.328 -0.154 0.000 1.401 36 H CA 0.395 56.339 56.048 -0.173 0.000 1.168 36 H CB 0.660 30.313 29.762 -0.183 0.000 1.935 36 H HN 1.112 nan 8.280 nan 0.000 0.538 37 G N -0.367 108.435 108.800 0.003 0.000 2.741 37 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.222 37 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.222 37 G C 0.435 175.502 174.900 0.278 0.000 1.364 37 G CA -0.020 45.162 45.100 0.138 0.000 0.866 37 G HN 0.670 nan 8.290 nan 0.000 0.555 38 H N 0.226 119.413 119.070 0.196 0.000 2.551 38 H HA 0.010 4.581 4.556 0.025 0.000 0.266 38 H C 2.060 177.480 175.328 0.153 0.000 0.964 38 H CA 0.939 57.077 56.048 0.150 0.000 1.180 38 H CB 0.190 30.038 29.762 0.143 0.000 1.408 38 H HN 0.661 nan 8.280 nan 0.000 0.563 39 H N -0.852 118.311 119.070 0.156 0.000 2.648 39 H HA 0.254 4.805 4.556 -0.008 0.000 0.265 39 H C 0.425 175.796 175.328 0.072 0.000 0.961 39 H CA -0.051 56.054 56.048 0.095 0.000 1.185 39 H CB 0.455 30.258 29.762 0.068 0.000 1.449 39 H HN 0.163 nan 8.280 nan 0.000 0.523 40 M N 1.102 120.435 119.600 -0.445 0.000 2.658 40 M HA 0.337 4.814 4.480 -0.007 0.000 0.295 40 M C 0.007 176.222 176.300 -0.142 0.000 1.248 40 M CA -1.029 54.083 55.300 -0.313 0.000 0.843 40 M CB 3.082 35.422 32.600 -0.434 0.000 1.749 40 M HN 0.191 nan 8.290 nan 0.000 0.464 41 C N -0.327 118.902 119.300 -0.118 0.000 2.560 41 C HA 0.416 4.872 4.460 -0.007 0.000 0.334 41 C C 1.309 176.239 174.990 -0.100 0.000 1.404 41 C CA -0.595 58.371 59.018 -0.087 0.000 2.410 41 C CB -0.053 27.630 27.740 -0.096 0.000 2.268 41 C HN 1.004 nan 8.230 nan 0.000 0.673 42 M N 1.370 120.933 119.600 -0.063 0.000 2.428 42 M HA 0.075 4.551 4.480 -0.007 0.000 0.239 42 M C 1.393 177.638 176.300 -0.092 0.000 1.121 42 M CA 0.467 55.757 55.300 -0.018 0.000 1.019 42 M CB -0.693 31.928 32.600 0.034 0.000 1.485 42 M HN 0.917 nan 8.290 nan 0.000 0.484 43 N N -0.228 118.379 118.700 -0.155 0.000 2.276 43 N HA 0.062 4.798 4.740 -0.007 0.000 0.212 43 N C 0.941 176.342 175.510 -0.183 0.000 1.127 43 N CA -0.280 52.670 53.050 -0.166 0.000 0.834 43 N CB 0.283 38.665 38.487 -0.174 0.000 1.014 43 N HN -0.005 nan 8.380 nan 0.000 0.491 44 V N 1.548 121.294 119.914 -0.279 0.000 2.278 44 V HA -0.288 3.828 4.120 -0.007 0.000 0.251 44 V C 1.557 177.627 176.094 -0.040 0.000 1.062 44 V CA 1.992 64.144 62.300 -0.248 0.000 1.038 44 V CB -0.478 31.007 31.823 -0.563 0.000 0.646 44 V HN 0.385 nan 8.190 nan 0.000 0.447 45 D N -0.655 119.767 120.400 0.037 0.000 2.351 45 D HA -0.083 4.553 4.640 -0.007 0.000 0.216 45 D C 1.837 178.232 176.300 0.158 0.000 0.968 45 D CA 0.819 54.958 54.000 0.231 0.000 0.899 45 D CB 0.052 41.044 40.800 0.320 0.000 0.907 45 D HN 0.388 nan 8.370 nan 0.000 0.514 46 V N 0.007 119.943 119.914 0.037 0.000 2.581 46 V HA -0.024 4.092 4.120 -0.007 0.000 0.240 46 V C 2.499 178.590 176.094 -0.005 0.000 1.054 46 V CA 0.356 62.660 62.300 0.007 0.000 1.076 46 V CB -0.172 31.611 31.823 -0.066 0.000 0.748 46 V HN 0.130 nan 8.190 nan 0.000 0.474 47 L N -0.205 120.985 121.223 -0.054 0.000 2.013 47 L HA -0.221 4.115 4.340 -0.007 0.000 0.212 47 L C 2.469 179.369 176.870 0.050 0.000 1.073 47 L CA 1.767 56.568 54.840 -0.065 0.000 0.753 47 L CB -0.628 41.306 42.059 -0.209 0.000 0.890 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 L N -0.205 121.049 121.223 0.051 0.000 1.976 48 L HA -0.140 4.196 4.340 -0.007 0.000 0.209 48 L C -0.040 176.695 176.870 -0.225 0.000 1.071 48 L CA 1.432 56.253 54.840 -0.031 0.000 0.746 48 L CB -2.167 39.924 42.059 0.053 0.000 0.890 48 L HN 0.251 nan 8.230 nan 0.000 0.432 49 P HA -0.124 nan 4.420 nan 0.000 0.220 49 P C 1.444 178.697 177.300 -0.080 0.000 1.148 49 P CA 1.453 64.430 63.100 -0.203 0.000 0.803 49 P CB -0.106 31.608 31.700 0.023 0.000 0.782 50 T N 0.210 114.766 114.554 0.003 0.000 2.777 50 T HA -0.027 4.319 4.350 -0.007 0.000 0.266 50 T C 2.104 176.863 174.700 0.098 0.000 1.040 50 T CA 1.584 63.735 62.100 0.085 0.000 1.141 50 T CB -0.714 68.221 68.868 0.112 0.000 0.868 50 T HN 0.085 nan 8.240 nan 0.000 0.444 51 A N 0.943 123.804 122.820 0.069 0.000 1.930 51 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 51 A C 2.542 180.110 177.584 -0.027 0.000 1.175 51 A CA 1.168 53.245 52.037 0.066 0.000 0.627 51 A CB -0.870 18.175 19.000 0.075 0.000 0.815 51 A HN 0.361 nan 8.150 nan 0.000 0.443 52 V N -1.139 118.711 119.914 -0.107 0.000 2.379 52 V HA -0.271 3.845 4.120 -0.007 0.000 0.245 52 V C 2.610 178.639 176.094 -0.108 0.000 1.044 52 V CA 1.845 64.061 62.300 -0.139 0.000 1.036 52 V CB -1.053 30.624 31.823 -0.243 0.000 0.664 52 V HN 0.699 nan 8.190 nan 0.000 0.453 53 C N -0.202 119.045 119.300 -0.088 0.000 2.429 53 C HA -0.174 4.282 4.460 -0.007 0.000 0.277 53 C C 2.830 177.744 174.990 -0.127 0.000 1.262 53 C CA 1.555 60.521 59.018 -0.086 0.000 1.733 53 C CB -0.848 26.865 27.740 -0.046 0.000 2.010 53 C HN 0.598 nan 8.230 nan 0.000 0.483 54 K N 0.535 120.866 120.400 -0.115 0.000 2.032 54 K HA -0.186 4.130 4.320 -0.007 0.000 0.209 54 K C 2.249 178.767 176.600 -0.136 0.000 1.048 54 K CA 1.570 57.740 56.287 -0.195 0.000 0.927 54 K CB -0.189 32.300 32.500 -0.018 0.000 0.712 54 K HN 0.451 nan 8.250 nan 0.000 0.441 55 R N 0.002 120.452 120.500 -0.083 0.000 2.092 55 R HA -0.070 4.266 4.340 -0.007 0.000 0.231 55 R C 2.323 178.576 176.300 -0.079 0.000 1.119 55 R CA 1.237 57.295 56.100 -0.071 0.000 0.970 55 R CB -0.229 30.036 30.300 -0.059 0.000 0.864 55 R HN 0.052 nan 8.270 nan 0.000 0.440 56 V N 0.981 120.840 119.914 -0.091 0.000 2.307 56 V HA -0.232 3.884 4.120 -0.007 0.000 0.245 56 V C 2.416 178.459 176.094 -0.084 0.000 1.045 56 V CA 1.959 64.207 62.300 -0.087 0.000 1.024 56 V CB -0.688 31.075 31.823 -0.100 0.000 0.651 56 V HN 0.414 nan 8.190 nan 0.000 0.449 57 A N -0.305 122.449 122.820 -0.109 0.000 1.908 57 A HA -0.284 4.032 4.320 -0.007 0.000 0.218 57 A C 2.151 179.673 177.584 -0.103 0.000 1.181 57 A CA 2.102 54.068 52.037 -0.119 0.000 0.627 57 A CB -0.538 18.348 19.000 -0.190 0.000 0.818 57 A HN 0.633 nan 8.150 nan 0.000 0.445 58 E N -0.641 119.497 120.200 -0.104 0.000 2.085 58 E HA -0.208 4.138 4.350 -0.007 0.000 0.194 58 E C 2.367 178.934 176.600 -0.055 0.000 0.994 58 E CA 1.327 57.681 56.400 -0.076 0.000 0.801 58 E CB -0.173 29.488 29.700 -0.065 0.000 0.743 58 E HN 0.540 nan 8.360 nan 0.000 0.453 59 R N 0.403 120.872 120.500 -0.051 0.000 2.090 59 R HA -0.037 4.299 4.340 -0.007 0.000 0.228 59 R C 2.467 178.747 176.300 -0.032 0.000 1.110 59 R CA 1.285 57.362 56.100 -0.038 0.000 0.973 59 R CB -0.240 30.039 30.300 -0.035 0.000 0.869 59 R HN 0.353 nan 8.270 nan 0.000 0.440 60 I N -3.409 117.139 120.570 -0.036 0.000 3.956 60 I HA 0.380 4.546 4.170 -0.007 0.000 0.333 60 I C 0.524 176.623 176.117 -0.030 0.000 1.302 60 I CA 0.323 61.608 61.300 -0.025 0.000 1.122 60 I CB 0.670 38.662 38.000 -0.013 0.000 1.013 60 I HN 0.156 nan 8.210 nan 0.000 0.405 61 G N 1.952 110.727 108.800 -0.042 0.000 2.225 61 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.264 61 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.264 61 G C 0.141 175.009 174.900 -0.054 0.000 1.060 61 G CA 0.153 45.225 45.100 -0.047 0.000 0.833 61 G HN 0.941 nan 8.290 nan 0.000 0.498 62 A N -0.909 121.873 122.820 -0.063 0.000 2.284 62 A HA 0.971 5.287 4.320 -0.007 0.000 0.317 62 A C 0.124 177.662 177.584 -0.078 0.000 1.120 62 A CA -0.719 51.278 52.037 -0.067 0.000 0.900 62 A CB 1.148 20.113 19.000 -0.057 0.000 1.319 62 A HN 0.855 nan 8.150 nan 0.000 0.494 63 L N -0.000 121.189 121.223 -0.057 0.000 2.354 63 L HA 0.582 4.918 4.340 -0.007 0.000 0.269 63 L C -1.128 175.716 176.870 -0.044 0.000 1.005 63 L CA -0.977 53.838 54.840 -0.041 0.000 0.819 63 L CB 2.103 44.195 42.059 0.054 0.000 1.311 63 L HN 0.396 nan 8.230 nan 0.000 0.423 64 V N 3.078 122.938 119.914 -0.090 0.000 2.384 64 V HA 0.409 4.525 4.120 -0.007 0.000 0.287 64 V C 0.343 176.508 176.094 0.117 0.000 1.020 64 V CA -0.602 61.674 62.300 -0.040 0.000 0.850 64 V CB 1.594 33.283 31.823 -0.223 0.000 0.987 64 V HN 0.636 nan 8.190 nan 0.000 0.436 65 M N 5.017 124.689 119.600 0.120 0.000 2.227 65 M HA 0.405 4.881 4.480 -0.007 0.000 0.316 65 M C -2.367 174.020 176.300 0.145 0.000 1.144 65 M CA -2.198 53.177 55.300 0.125 0.000 1.121 65 M CB 0.260 32.920 32.600 0.100 0.000 1.440 65 M HN 0.268 nan 8.290 nan 0.000 0.473 66 P HA 0.087 nan 4.420 nan 0.000 0.265 66 P C -0.015 177.331 177.300 0.076 0.000 1.193 66 P CA 0.131 63.279 63.100 0.080 0.000 0.765 66 P CB 0.296 32.023 31.700 0.044 0.000 0.823 67 G N 3.054 111.893 108.800 0.066 0.000 2.539 67 G HA2 0.346 4.302 3.960 -0.007 0.000 0.258 67 G HA3 0.346 4.302 3.960 -0.007 0.000 0.258 67 G C -0.493 174.437 174.900 0.051 0.000 1.202 67 G CA -0.692 44.445 45.100 0.062 0.000 0.851 67 G HN 0.425 nan 8.290 nan 0.000 0.556 68 L N 1.909 123.171 121.223 0.066 0.000 2.369 68 L HA 0.110 4.446 4.340 -0.007 0.000 0.279 68 L C 1.338 178.231 176.870 0.039 0.000 1.108 68 L CA -0.542 54.345 54.840 0.078 0.000 0.852 68 L CB 1.265 43.386 42.059 0.104 0.000 1.169 68 L HN 0.565 nan 8.230 nan 0.000 0.452 69 Q N 2.636 122.437 119.800 0.003 0.000 2.245 69 Q HA 0.015 4.351 4.340 -0.007 0.000 0.201 69 Q C -0.508 175.251 176.000 -0.402 0.000 0.955 69 Q CA 1.104 56.779 55.803 -0.214 0.000 0.870 69 Q CB 0.082 28.630 28.738 -0.316 0.000 0.945 69 Q HN 0.512 nan 8.270 nan 0.000 0.461 70 Y N -0.607 119.699 120.300 0.010 0.000 2.409 70 Y HA 0.627 5.171 4.550 -0.010 0.000 0.343 70 Y C 0.726 176.639 175.900 0.022 0.000 0.973 70 Y CA -0.788 57.309 58.100 -0.004 0.000 1.064 70 Y CB 1.933 40.389 38.460 -0.007 0.000 1.207 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.502 109.381 108.800 0.131 0.000 3.175 71 G HA2 0.302 4.258 3.960 -0.007 0.000 0.255 71 G HA3 0.302 4.258 3.960 -0.007 0.000 0.255 71 G C -1.818 173.209 174.900 0.211 0.000 1.352 71 G CA -0.753 44.461 45.100 0.190 0.000 1.037 71 G HN 0.489 nan 8.290 nan 0.000 0.556 72 Y N 0.797 121.221 120.300 0.207 0.000 2.426 72 Y HA 0.298 4.846 4.550 -0.004 0.000 0.344 72 Y C 1.173 177.199 175.900 0.209 0.000 1.256 72 Y CA -0.002 58.150 58.100 0.088 0.000 1.451 72 Y CB 0.517 38.988 38.460 0.019 0.000 1.342 72 Y HN 0.351 nan 8.280 nan 0.000 0.600 73 K N 2.630 122.395 120.400 -1.058 0.000 2.504 73 K HA -0.011 4.305 4.320 -0.007 0.000 0.278 73 K C 0.191 176.698 176.600 -0.154 0.000 1.025 73 K CA 0.355 56.275 56.287 -0.611 0.000 1.093 73 K CB 0.168 32.179 32.500 -0.815 0.000 0.873 73 K HN 0.587 nan 8.250 nan 0.000 0.483 74 S N 3.126 118.851 115.700 0.042 0.000 2.537 74 S HA -0.023 4.443 4.470 -0.007 0.000 0.286 74 S C -0.306 174.347 174.600 0.089 0.000 1.299 74 S CA -0.520 57.752 58.200 0.119 0.000 1.067 74 S CB 0.388 63.629 63.200 0.068 0.000 0.864 74 S HN 0.303 nan 8.310 nan 0.000 0.494 75 Q N 3.009 122.852 119.800 0.071 0.000 2.274 75 Q HA 0.220 4.556 4.340 -0.007 0.000 0.260 75 Q C 0.952 176.924 176.000 -0.047 0.000 0.974 75 Q CA -0.452 55.395 55.803 0.073 0.000 0.876 75 Q CB 1.437 30.245 28.738 0.118 0.000 1.297 75 Q HN 0.935 nan 8.270 nan 0.000 0.446 76 Q N 2.547 122.308 119.800 -0.064 0.000 2.062 76 Q HA -0.218 4.118 4.340 -0.007 0.000 0.209 76 Q C 0.741 176.527 176.000 -0.356 0.000 0.996 76 Q CA 2.060 57.786 55.803 -0.127 0.000 0.859 76 Q CB 0.220 28.858 28.738 -0.167 0.000 0.920 76 Q HN 0.454 nan 8.270 nan 0.000 0.415 77 K N -0.498 119.522 120.400 -0.633 0.000 2.504 77 K HA -0.041 4.275 4.320 -0.007 0.000 0.195 77 K C 1.472 177.797 176.600 -0.458 0.000 1.036 77 K CA 1.097 56.848 56.287 -0.893 0.000 0.984 77 K CB 0.267 32.258 32.500 -0.847 0.000 0.788 77 K HN 0.307 nan 8.250 nan 0.000 0.488 78 S N -2.564 112.919 115.700 -0.362 0.000 2.679 78 S HA 0.155 4.621 4.470 -0.007 0.000 0.258 78 S C 1.180 175.549 174.600 -0.386 0.000 1.068 78 S CA -0.110 57.835 58.200 -0.425 0.000 1.115 78 S CB 1.275 64.111 63.200 -0.607 0.000 1.078 78 S HN 0.208 nan 8.310 nan 0.000 0.603 79 G N -0.205 108.360 108.800 -0.393 0.000 4.162 79 G HA2 0.513 4.469 3.960 -0.007 0.000 0.252 79 G HA3 0.513 4.469 3.960 -0.007 0.000 0.252 79 G C 0.910 175.448 174.900 -0.604 0.000 1.064 79 G CA -0.021 44.619 45.100 -0.768 0.000 0.850 79 G HN 1.316 nan 8.290 nan 0.000 0.454 80 G N -0.632 108.033 108.800 -0.225 0.000 2.317 80 G HA2 0.345 4.301 3.960 -0.007 0.000 0.227 80 G HA3 0.345 4.301 3.960 -0.007 0.000 0.227 80 G C 1.012 176.062 174.900 0.249 0.000 1.042 80 G CA 0.910 45.999 45.100 -0.019 0.000 0.623 80 G HN 2.344 nan 8.290 nan 0.000 0.509 81 G N -0.907 107.991 108.800 0.164 0.000 2.528 81 G HA2 0.209 4.165 3.960 -0.007 0.000 0.681 81 G HA3 0.209 4.165 3.960 -0.007 0.000 0.681 81 G C -0.174 174.909 174.900 0.304 0.000 1.340 81 G CA 0.539 45.845 45.100 0.344 0.000 0.855 81 G HN 0.819 nan 8.290 nan 0.000 0.649 82 N N 0.270 119.133 118.700 0.272 0.000 2.434 82 N HA -0.063 4.673 4.740 -0.007 0.000 0.196 82 N C 1.549 177.167 175.510 0.180 0.000 1.183 82 N CA 0.663 53.814 53.050 0.169 0.000 0.849 82 N CB -0.069 38.472 38.487 0.090 0.000 0.992 82 N HN 0.746 nan 8.380 nan 0.000 0.460 83 H N -1.719 117.429 119.070 0.130 0.000 2.551 83 H HA 0.075 4.629 4.556 -0.003 0.000 0.266 83 H C 0.047 175.371 175.328 -0.007 0.000 0.964 83 H CA -0.371 55.693 56.048 0.027 0.000 1.180 83 H CB -0.587 29.144 29.762 -0.051 0.000 1.408 83 H HN -0.032 nan 8.280 nan 0.000 0.563 84 F N 3.005 122.688 119.950 -0.445 0.000 2.459 84 F HA 0.277 4.792 4.527 -0.019 0.000 0.346 84 F C -1.577 174.169 175.800 -0.091 0.000 1.128 84 F CA -1.858 55.976 58.000 -0.277 0.000 1.268 84 F CB 0.360 39.215 39.000 -0.242 0.000 1.161 84 F HN 0.044 nan 8.300 nan 0.000 0.583 85 P HA 0.275 nan 4.420 nan 0.000 0.274 85 P C 0.625 177.997 177.300 0.119 0.000 1.246 85 P CA 0.659 63.817 63.100 0.096 0.000 0.795 85 P CB 0.856 32.602 31.700 0.077 0.000 1.006 86 G N 0.182 109.033 108.800 0.085 0.000 2.990 86 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.225 86 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.225 86 G C 0.324 175.273 174.900 0.080 0.000 1.304 86 G CA 0.431 45.578 45.100 0.079 0.000 0.816 86 G HN 0.664 nan 8.290 nan 0.000 0.528 87 T N 2.801 117.408 114.554 0.088 0.000 2.822 87 T HA 0.438 4.784 4.350 -0.007 0.000 0.288 87 T C 0.128 174.872 174.700 0.073 0.000 0.991 87 T CA 1.373 63.516 62.100 0.071 0.000 1.176 87 T CB 0.626 69.535 68.868 0.069 0.000 0.951 87 T HN 0.488 nan 8.240 nan 0.000 0.526 88 T N 4.248 118.858 114.554 0.094 0.000 2.912 88 T HA 0.414 4.760 4.350 -0.007 0.000 0.326 88 T C -0.095 174.691 174.700 0.143 0.000 1.080 88 T CA -0.679 61.499 62.100 0.130 0.000 1.000 88 T CB 0.797 69.808 68.868 0.238 0.000 1.008 88 T HN 0.469 nan 8.240 nan 0.000 0.473 89 S N 2.968 118.694 115.700 0.043 0.000 2.593 89 S HA 0.694 5.160 4.470 -0.007 0.000 0.297 89 S C -0.054 174.523 174.600 -0.038 0.000 1.112 89 S CA -0.924 57.275 58.200 -0.002 0.000 1.043 89 S CB 1.070 64.214 63.200 -0.093 0.000 1.054 89 S HN 0.478 nan 8.310 nan 0.000 0.516 90 L N 1.337 122.544 121.223 -0.026 0.000 2.387 90 L HA 0.510 4.846 4.340 -0.007 0.000 0.266 90 L C -0.169 176.669 176.870 -0.055 0.000 1.059 90 L CA -1.078 53.742 54.840 -0.033 0.000 0.801 90 L CB 0.706 42.775 42.059 0.017 0.000 1.223 90 L HN 0.474 nan 8.230 nan 0.000 0.456 91 D N 0.517 120.894 120.400 -0.037 0.000 2.344 91 D HA 0.133 4.769 4.640 -0.007 0.000 0.244 91 D C 0.966 177.241 176.300 -0.042 0.000 1.134 91 D CA 0.212 54.204 54.000 -0.013 0.000 0.930 91 D CB 1.629 42.422 40.800 -0.011 0.000 1.175 91 D HN 0.685 nan 8.370 nan 0.000 0.437 92 G N 0.764 109.476 108.800 -0.147 0.000 2.440 92 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.218 92 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.218 92 G C 1.397 176.237 174.900 -0.100 0.000 1.154 92 G CA 1.138 45.883 45.100 -0.591 0.000 0.767 92 G HN 0.530 nan 8.290 nan 0.000 0.552 93 A N 0.273 123.092 122.820 -0.001 0.000 1.933 93 A HA -0.013 4.303 4.320 -0.007 0.000 0.218 93 A C 2.539 180.139 177.584 0.027 0.000 1.175 93 A CA 2.441 54.502 52.037 0.040 0.000 0.628 93 A CB -0.823 18.196 19.000 0.032 0.000 0.814 93 A HN 0.318 nan 8.150 nan 0.000 0.444 94 T N -0.002 114.556 114.554 0.007 0.000 2.737 94 T HA -0.110 4.236 4.350 -0.007 0.000 0.265 94 T C 1.840 176.557 174.700 0.029 0.000 1.038 94 T CA 1.439 63.544 62.100 0.009 0.000 1.144 94 T CB -0.361 68.503 68.868 -0.007 0.000 0.866 94 T HN 0.309 nan 8.240 nan 0.000 0.434 95 L N 1.206 122.450 121.223 0.035 0.000 2.027 95 L HA -0.039 4.297 4.340 -0.007 0.000 0.206 95 L C 2.489 179.418 176.870 0.097 0.000 1.074 95 L CA 1.874 56.760 54.840 0.078 0.000 0.745 95 L CB -1.366 40.751 42.059 0.097 0.000 0.898 95 L HN 0.167 nan 8.230 nan 0.000 0.433 96 T N -0.427 114.194 114.554 0.112 0.000 2.684 96 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 96 T C 1.667 176.404 174.700 0.062 0.000 1.036 96 T CA 1.404 63.572 62.100 0.113 0.000 1.148 96 T CB -0.894 68.056 68.868 0.136 0.000 0.863 96 T HN 0.605 nan 8.240 nan 0.000 0.436 97 G N 0.731 109.559 108.800 0.048 0.000 2.422 97 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.218 97 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.218 97 G C 1.707 176.620 174.900 0.022 0.000 1.146 97 G CA 1.399 46.515 45.100 0.027 0.000 0.769 97 G HN 0.450 nan 8.290 nan 0.000 0.547 98 T N 0.805 115.379 114.554 0.034 0.000 2.737 98 T HA -0.098 4.248 4.350 -0.007 0.000 0.265 98 T C 2.554 177.273 174.700 0.032 0.000 1.038 98 T CA 1.194 63.315 62.100 0.035 0.000 1.144 98 T CB -0.268 68.632 68.868 0.053 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.525 121.465 119.914 0.042 0.000 2.343 99 V HA -0.219 3.897 4.120 -0.007 0.000 0.247 99 V C 2.656 178.749 176.094 -0.003 0.000 1.051 99 V CA 1.815 64.136 62.300 0.034 0.000 1.036 99 V CB -0.678 31.175 31.823 0.050 0.000 0.654 99 V HN 0.495 nan 8.190 nan 0.000 0.451 100 Q N -0.290 119.504 119.800 -0.009 0.000 2.050 100 Q HA -0.263 4.073 4.340 -0.007 0.000 0.202 100 Q C 1.996 177.963 176.000 -0.056 0.000 0.980 100 Q CA 2.155 57.933 55.803 -0.042 0.000 0.840 100 Q CB -0.125 28.597 28.738 -0.027 0.000 0.898 100 Q HN 0.631 nan 8.270 nan 0.000 0.424 101 D N 0.347 120.728 120.400 -0.031 0.000 2.117 101 D HA -0.150 4.486 4.640 -0.007 0.000 0.197 101 D C 1.907 178.179 176.300 -0.048 0.000 0.987 101 D CA 1.107 55.087 54.000 -0.034 0.000 0.829 101 D CB -0.218 40.573 40.800 -0.014 0.000 0.961 101 D HN 0.358 nan 8.370 nan 0.000 0.460 102 I N 0.639 121.190 120.570 -0.031 0.000 2.226 102 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 102 I C 2.379 178.459 176.117 -0.061 0.000 1.100 102 I CA 0.752 62.036 61.300 -0.027 0.000 1.374 102 I CB -0.141 37.867 38.000 0.013 0.000 1.057 102 I HN -0.033 nan 8.210 nan 0.000 0.413 103 I N 0.325 120.838 120.570 -0.096 0.000 2.226 103 I HA -0.303 3.863 4.170 -0.007 0.000 0.245 103 I C 2.801 178.747 176.117 -0.286 0.000 1.100 103 I CA 1.204 62.374 61.300 -0.217 0.000 1.374 103 I CB -0.459 37.352 38.000 -0.315 0.000 1.057 103 I HN 0.227 nan 8.210 nan 0.000 0.413 104 R N 1.063 121.438 120.500 -0.208 0.000 2.083 104 R HA -0.203 4.133 4.340 -0.007 0.000 0.237 104 R C 2.170 178.378 176.300 -0.152 0.000 1.137 104 R CA 1.629 57.626 56.100 -0.171 0.000 0.951 104 R CB -0.091 30.144 30.300 -0.109 0.000 0.851 104 R HN 0.313 nan 8.270 nan 0.000 0.434 105 E N 0.746 120.848 120.200 -0.163 0.000 2.047 105 E HA -0.174 4.172 4.350 -0.007 0.000 0.191 105 E C 2.185 178.463 176.600 -0.537 0.000 0.987 105 E CA 1.079 57.322 56.400 -0.262 0.000 0.799 105 E CB -0.209 29.372 29.700 -0.198 0.000 0.752 105 E HN 0.427 nan 8.360 nan 0.000 0.449 106 L N 0.569 121.592 121.223 -0.333 0.000 2.079 106 L HA -0.181 4.155 4.340 -0.007 0.000 0.210 106 L C 2.577 179.481 176.870 0.057 0.000 1.081 106 L CA 1.148 55.893 54.840 -0.158 0.000 0.752 106 L CB -0.575 41.586 42.059 0.170 0.000 0.896 106 L HN 0.070 nan 8.230 nan 0.000 0.433 107 A N 0.145 123.025 122.820 0.100 0.000 1.933 107 A HA -0.240 4.076 4.320 -0.007 0.000 0.218 107 A C 2.438 180.081 177.584 0.098 0.000 1.175 107 A CA 1.689 53.843 52.037 0.196 0.000 0.628 107 A CB -0.572 18.447 19.000 0.031 0.000 0.814 107 A HN 0.371 nan 8.150 nan 0.000 0.444 108 R N -0.795 119.707 120.500 0.003 0.000 2.096 108 R HA -0.180 4.156 4.340 -0.007 0.000 0.235 108 R C 1.823 178.228 176.300 0.174 0.000 1.127 108 R CA 1.831 57.963 56.100 0.054 0.000 0.968 108 R CB -0.498 29.816 30.300 0.022 0.000 0.861 108 R HN 0.797 nan 8.270 nan 0.000 0.440 109 H N -1.868 117.283 119.070 0.135 0.000 2.491 109 H HA 0.039 4.591 4.556 -0.007 0.000 0.290 109 H C 1.136 176.524 175.328 0.100 0.000 1.050 109 H CA 0.339 56.484 56.048 0.161 0.000 1.309 109 H CB 0.356 30.290 29.762 0.287 0.000 1.392 109 H HN 0.612 nan 8.280 nan 0.000 0.554 110 G N 0.016 108.938 108.800 0.204 0.000 2.184 110 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.206 110 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.206 110 G C 0.344 175.277 174.900 0.054 0.000 0.995 110 G CA -0.091 45.073 45.100 0.107 0.000 0.651 110 G HN 0.613 nan 8.290 nan 0.000 0.511 111 A N -0.073 122.801 122.820 0.090 0.000 2.386 111 A HA 0.768 5.084 4.320 -0.007 0.000 0.248 111 A C 1.214 178.678 177.584 -0.201 0.000 1.082 111 A CA 0.347 52.361 52.037 -0.038 0.000 0.789 111 A CB 0.372 19.404 19.000 0.053 0.000 1.025 111 A HN 0.309 nan 8.150 nan 0.000 0.490 112 R N 0.211 120.410 120.500 -0.501 0.000 2.519 112 R HA 0.142 4.478 4.340 -0.007 0.000 0.375 112 R C -0.627 175.038 176.300 -1.058 0.000 0.926 112 R CA 0.154 55.737 56.100 -0.862 0.000 1.166 112 R CB 0.532 30.615 30.300 -0.362 0.000 1.626 112 R HN 0.775 nan 8.270 nan 0.000 0.529 113 R N 0.865 120.808 120.500 -0.928 0.000 2.483 113 R HA 0.453 4.789 4.340 -0.007 0.000 0.303 113 R C -1.315 174.569 176.300 -0.693 0.000 0.987 113 R CA -0.705 54.770 56.100 -1.042 0.000 0.881 113 R CB 2.063 31.511 30.300 -1.420 0.000 1.177 113 R HN -0.162 nan 8.270 nan 0.000 0.451 114 L N 2.776 123.809 121.223 -0.316 0.000 2.408 114 L HA 0.576 4.912 4.340 -0.007 0.000 0.268 114 L C -1.418 175.572 176.870 0.200 0.000 0.986 114 L CA -0.751 54.100 54.840 0.019 0.000 0.820 114 L CB 2.428 44.634 42.059 0.245 0.000 1.303 114 L HN 0.335 nan 8.230 nan 0.000 0.411 115 V N 6.065 126.076 119.914 0.162 0.000 2.409 115 V HA 0.458 4.574 4.120 -0.007 0.000 0.291 115 V C -0.286 175.874 176.094 0.110 0.000 1.020 115 V CA -0.471 61.932 62.300 0.173 0.000 0.848 115 V CB 1.544 33.458 31.823 0.151 0.000 0.990 115 V HN 0.599 nan 8.190 nan 0.000 0.430 116 L N 5.592 126.874 121.223 0.099 0.000 2.265 116 L HA 0.566 4.902 4.340 -0.007 0.000 0.289 116 L C -0.086 176.812 176.870 0.046 0.000 1.033 116 L CA -0.026 54.859 54.840 0.076 0.000 0.814 116 L CB 1.292 43.397 42.059 0.077 0.000 1.203 116 L HN 0.625 nan 8.230 nan 0.000 0.423 117 M N 5.377 125.001 119.600 0.041 0.000 2.047 117 M HA 0.253 4.729 4.480 -0.007 0.000 0.342 117 M C -0.400 175.927 176.300 0.045 0.000 1.058 117 M CA -0.180 55.133 55.300 0.021 0.000 0.991 117 M CB 0.607 33.211 32.600 0.007 0.000 1.474 117 M HN 0.587 nan 8.290 nan 0.000 0.419 118 N N 2.538 121.239 118.700 0.003 0.000 2.529 118 N HA 0.288 5.024 4.740 -0.007 0.000 0.278 118 N C 0.408 175.963 175.510 0.075 0.000 1.146 118 N CA 0.196 53.265 53.050 0.032 0.000 0.980 118 N CB 1.175 39.637 38.487 -0.042 0.000 1.124 118 N HN 0.914 nan 8.380 nan 0.000 0.458 119 G N 0.977 109.944 108.800 0.278 0.000 3.342 119 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.252 119 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.252 119 G C -0.422 174.918 174.900 0.733 0.000 1.011 119 G CA -0.005 45.426 45.100 0.551 0.000 0.869 119 G HN 0.727 nan 8.290 nan 0.000 0.514 120 H N -0.666 118.692 119.070 0.480 0.000 2.708 120 H HA 0.385 4.938 4.556 -0.006 0.000 0.320 120 H C 0.713 176.353 175.328 0.520 0.000 0.991 120 H CA -1.236 55.101 56.048 0.482 0.000 1.243 120 H CB 0.701 30.664 29.762 0.334 0.000 1.446 120 H HN 0.016 nan 8.280 nan 0.000 0.502 121 Y N 3.639 124.081 120.300 0.238 0.000 2.062 121 Y HA -0.368 4.178 4.550 -0.007 0.000 0.273 121 Y C 1.569 177.485 175.900 0.026 0.000 1.206 121 Y CA 2.600 60.813 58.100 0.189 0.000 1.125 121 Y CB 0.261 38.723 38.460 0.004 0.000 0.951 121 Y HN 0.733 nan 8.280 nan 0.000 0.501 122 E N -0.142 120.038 120.200 -0.035 0.000 2.409 122 E HA -0.152 4.194 4.350 -0.007 0.000 0.198 122 E C 1.618 178.396 176.600 0.296 0.000 1.024 122 E CA 0.903 57.392 56.400 0.147 0.000 0.861 122 E CB -0.221 29.594 29.700 0.193 0.000 0.788 122 E HN 0.495 nan 8.360 nan 0.000 0.521 123 N N -0.156 118.702 118.700 0.262 0.000 2.270 123 N HA -0.058 4.678 4.740 -0.007 0.000 0.181 123 N C 1.444 177.086 175.510 0.219 0.000 1.016 123 N CA 0.728 53.992 53.050 0.356 0.000 0.870 123 N CB -0.185 38.501 38.487 0.332 0.000 0.979 123 N HN 0.011 nan 8.380 nan 0.000 0.431 124 S N 1.336 117.078 115.700 0.070 0.000 2.412 124 S HA -0.204 4.262 4.470 -0.007 0.000 0.246 124 S C 1.851 176.393 174.600 -0.097 0.000 1.073 124 S CA 1.414 59.591 58.200 -0.038 0.000 1.186 124 S CB -0.224 62.901 63.200 -0.126 0.000 1.084 124 S HN 0.296 nan 8.310 nan 0.000 0.434 125 M N -0.153 119.310 119.600 -0.228 0.000 2.296 125 M HA 0.062 4.538 4.480 -0.007 0.000 0.265 125 M C 1.738 177.740 176.300 -0.497 0.000 1.064 125 M CA 1.173 56.229 55.300 -0.407 0.000 1.109 125 M CB -1.450 30.806 32.600 -0.573 0.000 1.396 125 M HN 0.300 nan 8.290 nan 0.000 0.430 126 F N -0.217 119.676 119.950 -0.096 0.000 2.367 126 F HA 0.011 4.535 4.527 -0.006 0.000 0.298 126 F C 2.248 178.033 175.800 -0.026 0.000 1.094 126 F CA 0.523 58.477 58.000 -0.077 0.000 1.409 126 F CB -0.605 38.340 39.000 -0.092 0.000 1.064 126 F HN 0.015 nan 8.300 nan 0.000 0.528 127 I N -0.753 119.885 120.570 0.114 0.000 2.252 127 I HA -0.226 3.940 4.170 -0.007 0.000 0.245 127 I C 2.301 178.430 176.117 0.021 0.000 1.102 127 I CA 0.752 62.099 61.300 0.078 0.000 1.385 127 I CB -0.489 37.552 38.000 0.068 0.000 1.064 127 I HN -0.088 nan 8.210 nan 0.000 0.414 128 V N 0.946 120.843 119.914 -0.028 0.000 2.287 128 V HA -0.314 3.802 4.120 -0.007 0.000 0.248 128 V C 2.544 178.610 176.094 -0.047 0.000 1.053 128 V CA 2.321 64.592 62.300 -0.049 0.000 1.027 128 V CB -0.577 31.192 31.823 -0.090 0.000 0.646 128 V HN 0.445 nan 8.190 nan 0.000 0.447 129 E N 0.662 120.826 120.200 -0.060 0.000 2.106 129 E HA -0.103 4.243 4.350 -0.007 0.000 0.192 129 E C 2.187 178.780 176.600 -0.011 0.000 0.984 129 E CA 1.510 57.886 56.400 -0.041 0.000 0.806 129 E CB -0.761 28.916 29.700 -0.039 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.458 130 G N 0.702 109.511 108.800 0.015 0.000 2.418 130 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.217 130 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.217 130 G C 1.675 176.563 174.900 -0.021 0.000 1.158 130 G CA 1.003 46.110 45.100 0.012 0.000 0.771 130 G HN 0.327 nan 8.290 nan 0.000 0.545 131 I N 0.643 121.203 120.570 -0.018 0.000 2.179 131 I HA -0.135 4.031 4.170 -0.007 0.000 0.242 131 I C 2.432 178.517 176.117 -0.054 0.000 1.088 131 I CA 1.575 62.856 61.300 -0.031 0.000 1.357 131 I CB -0.238 37.761 38.000 -0.001 0.000 1.051 131 I HN 0.141 nan 8.210 nan 0.000 0.409 132 D N 1.004 121.377 120.400 -0.046 0.000 2.117 132 D HA -0.167 4.470 4.640 -0.007 0.000 0.197 132 D C 2.254 178.506 176.300 -0.080 0.000 0.987 132 D CA 1.310 55.276 54.000 -0.057 0.000 0.829 132 D CB -0.020 40.751 40.800 -0.048 0.000 0.961 132 D HN 0.213 nan 8.370 nan 0.000 0.460 133 L N -0.109 121.073 121.223 -0.068 0.000 2.093 133 L HA -0.071 4.265 4.340 -0.007 0.000 0.208 133 L C 2.562 179.361 176.870 -0.117 0.000 1.085 133 L CA 1.000 55.794 54.840 -0.077 0.000 0.755 133 L CB -0.521 41.514 42.059 -0.040 0.000 0.904 133 L HN 0.084 nan 8.230 nan 0.000 0.435 134 A N 0.263 123.010 122.820 -0.122 0.000 1.873 134 A HA -0.122 4.194 4.320 -0.007 0.000 0.215 134 A C 2.245 179.700 177.584 -0.215 0.000 1.186 134 A CA 1.211 53.145 52.037 -0.172 0.000 0.616 134 A CB -0.614 18.267 19.000 -0.199 0.000 0.823 134 A HN 0.335 nan 8.150 nan 0.000 0.442 135 L N -0.954 120.158 121.223 -0.186 0.000 2.093 135 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 135 L C 2.775 179.520 176.870 -0.208 0.000 1.085 135 L CA 1.566 56.306 54.840 -0.167 0.000 0.755 135 L CB -0.485 41.519 42.059 -0.092 0.000 0.904 135 L HN 0.499 nan 8.230 nan 0.000 0.435 136 R N 0.704 121.055 120.500 -0.247 0.000 2.083 136 R HA -0.204 4.132 4.340 -0.007 0.000 0.237 136 R C 2.072 177.933 176.300 -0.732 0.000 1.137 136 R CA 1.833 57.688 56.100 -0.409 0.000 0.951 136 R CB -0.126 29.976 30.300 -0.330 0.000 0.851 136 R HN 0.402 nan 8.270 nan 0.000 0.434 137 E N 0.442 120.334 120.200 -0.514 0.000 2.077 137 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 137 E C 2.146 178.607 176.600 -0.232 0.000 0.989 137 E CA 1.298 57.461 56.400 -0.395 0.000 0.800 137 E CB -0.092 29.531 29.700 -0.129 0.000 0.746 137 E HN 0.392 nan 8.360 nan 0.000 0.452 138 L N 0.485 121.587 121.223 -0.201 0.000 2.083 138 L HA -0.186 4.151 4.340 -0.007 0.000 0.209 138 L C 2.726 179.554 176.870 -0.071 0.000 1.083 138 L CA 1.035 55.809 54.840 -0.110 0.000 0.752 138 L CB -0.354 41.634 42.059 -0.118 0.000 0.899 138 L HN 0.076 nan 8.230 nan 0.000 0.433 139 R N -0.773 119.644 120.500 -0.139 0.000 2.096 139 R HA -0.196 4.140 4.340 -0.007 0.000 0.235 139 R C 2.390 178.718 176.300 0.048 0.000 1.127 139 R CA 1.440 57.501 56.100 -0.066 0.000 0.968 139 R CB -0.167 30.067 30.300 -0.111 0.000 0.861 139 R HN 0.214 nan 8.270 nan 0.000 0.440 140 Y N -0.267 120.031 120.300 -0.005 0.000 2.274 140 Y HA -0.068 4.478 4.550 -0.007 0.000 0.290 140 Y C 2.086 177.986 175.900 -0.001 0.000 1.145 140 Y CA 0.740 58.838 58.100 -0.004 0.000 1.203 140 Y CB -0.610 37.845 38.460 -0.008 0.000 0.984 140 Y HN 0.162 nan 8.280 nan 0.000 0.533 141 A N -0.724 122.186 122.820 0.149 0.000 2.278 141 A HA 0.432 4.748 4.320 -0.007 0.000 0.212 141 A C 2.072 179.694 177.584 0.065 0.000 1.213 141 A CA 0.743 52.832 52.037 0.087 0.000 0.840 141 A CB -1.066 17.969 19.000 0.058 0.000 0.866 141 A HN 0.579 nan 8.150 nan 0.000 0.489 142 G N -0.745 108.096 108.800 0.068 0.000 2.162 142 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.260 142 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.260 142 G C 0.104 175.031 174.900 0.045 0.000 0.976 142 G CA 0.414 45.546 45.100 0.053 0.000 0.655 142 G HN 0.514 nan 8.290 nan 0.000 0.533 143 I N 0.472 121.067 120.570 0.042 0.000 2.304 143 I HA 0.320 4.486 4.170 -0.007 0.000 0.291 143 I C 1.043 177.190 176.117 0.050 0.000 1.018 143 I CA -0.072 61.258 61.300 0.051 0.000 1.260 143 I CB 1.461 39.497 38.000 0.060 0.000 1.390 143 I HN 0.116 nan 8.210 nan 0.000 0.475 144 Q N 3.354 123.189 119.800 0.060 0.000 2.093 144 Q HA 0.031 4.367 4.340 -0.007 0.000 0.217 144 Q C -0.060 175.988 176.000 0.079 0.000 0.785 144 Q CA -0.050 55.789 55.803 0.060 0.000 1.038 144 Q CB 0.731 29.493 28.738 0.040 0.000 1.190 144 Q HN 0.743 nan 8.270 nan 0.000 0.468 145 D N -0.600 119.856 120.400 0.093 0.000 2.368 145 D HA -0.006 4.630 4.640 -0.007 0.000 0.218 145 D C -0.102 176.254 176.300 0.094 0.000 1.112 145 D CA -0.345 53.702 54.000 0.078 0.000 0.834 145 D CB -0.204 40.621 40.800 0.042 0.000 0.953 145 D HN -0.023 nan 8.370 nan 0.000 0.505 146 F N 1.955 121.914 119.950 0.015 0.000 2.420 146 F HA 0.367 4.890 4.527 -0.007 0.000 0.352 146 F C 0.254 176.084 175.800 0.049 0.000 1.108 146 F CA -0.684 57.325 58.000 0.016 0.000 1.162 146 F CB 0.950 39.950 39.000 -0.000 0.000 1.118 146 F HN -0.290 nan 8.300 nan 0.000 0.510 147 K N 5.450 125.910 120.400 0.099 0.000 2.324 147 K HA 0.693 5.009 4.320 -0.007 0.000 0.253 147 K C -2.035 174.768 176.600 0.339 0.000 0.932 147 K CA -0.702 55.735 56.287 0.251 0.000 0.799 147 K CB 1.754 34.422 32.500 0.281 0.000 1.154 147 K HN 0.493 nan 8.250 nan 0.000 0.425 148 V N 3.747 123.859 119.914 0.330 0.000 2.604 148 V HA 0.432 4.548 4.120 -0.007 0.000 0.305 148 V C -0.723 175.492 176.094 0.201 0.000 1.043 148 V CA -0.949 61.539 62.300 0.314 0.000 0.888 148 V CB 1.837 33.815 31.823 0.259 0.000 0.995 148 V HN 0.531 nan 8.190 nan 0.000 0.429 149 V N 4.885 124.921 119.914 0.203 0.000 2.448 149 V HA 0.574 4.690 4.120 -0.007 0.000 0.295 149 V C -0.369 175.776 176.094 0.086 0.000 1.025 149 V CA -0.566 61.780 62.300 0.077 0.000 0.859 149 V CB 1.928 33.752 31.823 0.001 0.000 0.988 149 V HN 0.637 nan 8.190 nan 0.000 0.431 150 V N 7.790 127.732 119.914 0.046 0.000 2.680 150 V HA 0.891 5.007 4.120 -0.007 0.000 0.309 150 V C -1.123 174.976 176.094 0.009 0.000 1.052 150 V CA -0.398 61.920 62.300 0.031 0.000 0.908 150 V CB 1.769 33.603 31.823 0.019 0.000 1.001 150 V HN 0.870 nan 8.190 nan 0.000 0.431 151 L N 3.466 124.683 121.223 -0.009 0.000 2.622 151 L HA 0.782 5.118 4.340 -0.007 0.000 0.258 151 L C -0.765 176.008 176.870 -0.161 0.000 0.996 151 L CA -0.439 54.382 54.840 -0.032 0.000 0.858 151 L CB 1.841 43.977 42.059 0.130 0.000 1.449 151 L HN 0.381 nan 8.230 nan 0.000 0.411 152 S N 0.289 115.772 115.700 -0.361 0.000 2.433 152 S HA 0.346 4.812 4.470 -0.007 0.000 0.310 152 S C 0.430 174.520 174.600 -0.850 0.000 1.097 152 S CA -0.335 57.348 58.200 -0.862 0.000 1.103 152 S CB 0.623 62.995 63.200 -1.381 0.000 0.992 152 S HN 0.829 nan 8.310 nan 0.000 0.469 153 Y N 2.068 121.998 120.300 -0.618 0.000 2.241 153 Y HA -0.247 4.298 4.550 -0.008 0.000 0.286 153 Y C 1.670 177.482 175.900 -0.147 0.000 1.166 153 Y CA 1.663 59.594 58.100 -0.280 0.000 1.203 153 Y CB -0.870 37.517 38.460 -0.122 0.000 0.977 153 Y HN 0.832 nan 8.280 nan 0.000 0.529 154 W N 1.086 121.925 121.300 -0.769 0.000 2.465 154 W HA 0.012 4.668 4.660 -0.007 0.000 0.268 154 W C 1.103 177.106 176.519 -0.860 0.000 1.242 154 W CA 0.670 57.399 57.345 -1.027 0.000 1.248 154 W CB -0.955 27.256 29.460 -2.082 0.000 1.118 154 W HN -0.037 nan 8.180 nan 0.000 0.587 155 D N 0.707 120.787 120.400 -0.533 0.000 2.309 155 D HA -0.151 4.485 4.640 -0.007 0.000 0.212 155 D C 1.353 177.613 176.300 -0.067 0.000 0.968 155 D CA 1.060 54.936 54.000 -0.207 0.000 0.882 155 D CB -0.568 40.095 40.800 -0.228 0.000 0.918 155 D HN 0.230 nan 8.370 nan 0.000 0.503 156 F N 0.251 120.160 119.950 -0.069 0.000 2.780 156 F HA 0.006 4.528 4.527 -0.007 0.000 0.299 156 F C 1.151 177.018 175.800 0.112 0.000 1.146 156 F CA 0.138 58.156 58.000 0.030 0.000 1.428 156 F CB 0.191 39.211 39.000 0.034 0.000 1.115 156 F HN -0.290 nan 8.300 nan 0.000 0.583 157 V N 1.652 121.758 119.914 0.320 0.000 2.276 157 V HA 0.068 4.184 4.120 -0.007 0.000 0.249 157 V C 0.646 176.922 176.094 0.303 0.000 1.160 157 V CA 0.156 62.676 62.300 0.368 0.000 1.042 157 V CB 0.040 32.209 31.823 0.577 0.000 1.224 157 V HN 0.279 nan 8.190 nan 0.000 0.496 158 K N 1.279 121.780 120.400 0.167 0.000 2.399 158 K HA 0.144 4.460 4.320 -0.007 0.000 0.196 158 K C 0.520 177.145 176.600 0.041 0.000 1.117 158 K CA -0.317 56.017 56.287 0.078 0.000 0.965 158 K CB 0.448 32.965 32.500 0.029 0.000 0.983 158 K HN 0.561 nan 8.250 nan 0.000 0.531 159 D N 2.682 123.120 120.400 0.063 0.000 2.520 159 D HA -0.029 4.607 4.640 -0.007 0.000 0.243 159 D C -1.807 174.513 176.300 0.033 0.000 1.160 159 D CA -1.188 52.840 54.000 0.045 0.000 0.877 159 D CB 1.089 41.924 40.800 0.058 0.000 1.150 159 D HN -0.131 nan 8.370 nan 0.000 0.494 160 P HA -0.234 nan 4.420 nan 0.000 0.216 160 P C 0.920 178.237 177.300 0.027 0.000 1.154 160 P CA 1.879 64.986 63.100 0.011 0.000 0.865 160 P CB 0.083 31.788 31.700 0.009 0.000 0.789 161 A N -0.788 122.050 122.820 0.029 0.000 1.883 161 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 161 A C 2.351 179.959 177.584 0.039 0.000 1.186 161 A CA 2.048 54.104 52.037 0.032 0.000 0.624 161 A CB -1.723 17.294 19.000 0.028 0.000 0.822 161 A HN 0.039 nan 8.150 nan 0.000 0.444 162 V N 0.604 120.548 119.914 0.050 0.000 2.295 162 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 162 V C 2.453 178.589 176.094 0.069 0.000 1.049 162 V CA 1.736 64.074 62.300 0.064 0.000 1.024 162 V CB -0.693 31.187 31.823 0.095 0.000 0.648 162 V HN 0.512 nan 8.190 nan 0.000 0.447 163 I N 0.105 120.725 120.570 0.084 0.000 2.194 163 I HA -0.280 3.886 4.170 -0.007 0.000 0.246 163 I C 2.569 178.771 176.117 0.141 0.000 1.093 163 I CA 1.938 63.313 61.300 0.125 0.000 1.355 163 I CB -1.169 36.851 38.000 0.033 0.000 1.046 163 I HN 0.411 nan 8.210 nan 0.000 0.413 164 Q N 1.124 120.977 119.800 0.088 0.000 2.079 164 Q HA -0.204 4.132 4.340 -0.007 0.000 0.200 164 Q C 2.191 178.219 176.000 0.047 0.000 0.974 164 Q CA 1.657 57.508 55.803 0.081 0.000 0.840 164 Q CB -0.205 28.566 28.738 0.054 0.000 0.898 164 Q HN 0.540 nan 8.270 nan 0.000 0.430 165 Q N -0.556 119.257 119.800 0.021 0.000 2.124 165 Q HA -0.111 4.225 4.340 -0.007 0.000 0.202 165 Q C 2.055 178.020 176.000 -0.058 0.000 0.977 165 Q CA 1.407 57.206 55.803 -0.007 0.000 0.850 165 Q CB -0.076 28.661 28.738 -0.002 0.000 0.901 165 Q HN 0.386 nan 8.270 nan 0.000 0.429 166 L N -1.123 120.023 121.223 -0.129 0.000 2.095 166 L HA -0.054 4.282 4.340 -0.007 0.000 0.204 166 L C 0.297 176.864 176.870 -0.504 0.000 1.080 166 L CA 0.698 55.308 54.840 -0.382 0.000 0.759 166 L CB 0.174 41.872 42.059 -0.602 0.000 0.914 166 L HN 0.211 nan 8.230 nan 0.000 0.439 167 Y N -0.704 119.653 120.300 0.094 0.000 2.748 167 Y HA 0.265 4.811 4.550 -0.008 0.000 0.359 167 Y C -1.607 174.322 175.900 0.048 0.000 1.030 167 Y CA -2.056 56.088 58.100 0.074 0.000 1.169 167 Y CB 0.099 38.618 38.460 0.099 0.000 1.127 167 Y HN -0.081 nan 8.280 nan 0.000 0.644 168 P HA -0.219 nan 4.420 nan 0.000 0.218 168 P C 0.511 177.858 177.300 0.078 0.000 1.146 168 P CA 1.592 64.740 63.100 0.080 0.000 0.813 168 P CB 0.549 32.276 31.700 0.045 0.000 0.778 169 E N -0.655 119.599 120.200 0.090 0.000 2.478 169 E HA 0.287 4.633 4.350 -0.007 0.000 0.194 169 E C 0.645 177.274 176.600 0.048 0.000 1.045 169 E CA 0.129 56.561 56.400 0.054 0.000 0.868 169 E CB 0.019 29.740 29.700 0.034 0.000 0.885 169 E HN 0.263 nan 8.360 nan 0.000 0.505 170 G N 1.182 110.037 108.800 0.092 0.000 2.697 170 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.684 170 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.684 170 G C -1.066 173.852 174.900 0.029 0.000 1.274 170 G CA -1.038 44.102 45.100 0.066 0.000 0.806 170 G HN 0.091 nan 8.290 nan 0.000 0.644 171 F N 2.397 122.248 119.950 -0.165 0.000 2.538 171 F HA 0.508 5.032 4.527 -0.006 0.000 0.371 171 F C 1.506 177.051 175.800 -0.425 0.000 1.087 171 F CA -0.801 56.950 58.000 -0.415 0.000 1.250 171 F CB 0.602 39.395 39.000 -0.345 0.000 1.110 171 F HN 0.369 nan 8.300 nan 0.000 0.570 172 L N 4.963 125.479 121.223 -1.180 0.000 2.529 172 L HA 0.330 4.666 4.340 -0.007 0.000 0.223 172 L C 0.935 177.126 176.870 -1.133 0.000 1.113 172 L CA 0.379 54.669 54.840 -0.917 0.000 0.861 172 L CB -0.958 40.720 42.059 -0.635 0.000 1.012 172 L HN 0.946 nan 8.230 nan 0.000 0.461 173 G N -1.430 106.059 108.800 -2.186 0.000 2.784 173 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.686 173 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.686 173 G C -0.332 173.985 174.900 -0.972 0.000 1.156 173 G CA -0.571 43.669 45.100 -1.433 0.000 0.757 173 G HN 0.228 nan 8.290 nan 0.000 0.642 174 W N 0.448 121.583 121.300 -0.274 0.000 2.392 174 W HA -0.044 4.611 4.660 -0.008 0.000 0.279 174 W C 2.442 178.680 176.519 -0.469 0.000 1.225 174 W CA 1.045 58.205 57.345 -0.309 0.000 1.233 174 W CB 0.066 29.429 29.460 -0.161 0.000 1.122 174 W HN 0.837 nan 8.180 nan 0.000 0.561 175 D N 1.148 121.375 120.400 -0.288 0.000 2.117 175 D HA -0.220 4.416 4.640 -0.007 0.000 0.198 175 D C 1.688 177.747 176.300 -0.401 0.000 0.982 175 D CA 1.650 55.252 54.000 -0.663 0.000 0.828 175 D CB -1.449 38.982 40.800 -0.614 0.000 0.967 175 D HN 0.408 nan 8.370 nan 0.000 0.464 176 I N -2.553 117.848 120.570 -0.281 0.000 3.646 176 I HA 0.154 4.320 4.170 -0.007 0.000 0.301 176 I C 0.525 176.572 176.117 -0.117 0.000 1.276 176 I CA 0.124 61.334 61.300 -0.151 0.000 1.254 176 I CB -0.139 37.792 38.000 -0.115 0.000 1.020 176 I HN -0.314 nan 8.210 nan 0.000 0.473 177 E N 2.229 122.339 120.200 -0.151 0.000 2.422 177 E HA 0.035 4.381 4.350 -0.007 0.000 0.267 177 E C -0.701 175.935 176.600 0.060 0.000 1.466 177 E CA -0.007 56.377 56.400 -0.027 0.000 1.767 177 E CB -0.526 29.192 29.700 0.030 0.000 1.471 177 E HN 0.535 nan 8.360 nan 0.000 0.446 178 H N -0.689 118.357 119.070 -0.039 0.000 2.597 178 H HA 0.367 4.917 4.556 -0.009 0.000 0.303 178 H C 1.080 176.436 175.328 0.048 0.000 1.057 178 H CA 0.521 56.553 56.048 -0.026 0.000 1.261 178 H CB 0.549 30.241 29.762 -0.117 0.000 1.397 178 H HN 0.341 nan 8.280 nan 0.000 0.461 179 G N 3.298 111.955 108.800 -0.239 0.000 2.153 179 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.252 179 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.252 179 G C 0.665 175.647 174.900 0.138 0.000 0.994 179 G CA 0.483 45.545 45.100 -0.065 0.000 0.698 179 G HN 1.038 nan 8.290 nan 0.000 0.521 180 G N -1.212 107.676 108.800 0.146 0.000 2.714 180 G HA2 0.530 4.486 3.960 -0.007 0.000 0.197 180 G HA3 0.530 4.486 3.960 -0.007 0.000 0.197 180 G C 1.317 176.348 174.900 0.219 0.000 1.449 180 G CA 0.551 45.740 45.100 0.149 0.000 1.065 180 G HN 0.655 nan 8.290 nan 0.000 0.575 181 V N -0.308 119.758 119.914 0.254 0.000 2.343 181 V HA -0.121 3.995 4.120 -0.007 0.000 0.247 181 V C 2.304 178.573 176.094 0.291 0.000 1.051 181 V CA 2.091 64.536 62.300 0.242 0.000 1.036 181 V CB -0.822 31.151 31.823 0.251 0.000 0.654 181 V HN 0.505 nan 8.190 nan 0.000 0.451 182 F N 1.163 121.309 119.950 0.326 0.000 2.051 182 F HA -0.196 4.326 4.527 -0.008 0.000 0.296 182 F C 2.513 178.492 175.800 0.297 0.000 1.122 182 F CA 2.310 60.525 58.000 0.358 0.000 1.201 182 F CB -0.227 39.124 39.000 0.585 0.000 0.978 182 F HN 0.156 nan 8.300 nan 0.000 0.472 183 E N -0.769 119.734 120.200 0.505 0.000 2.072 183 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 183 E C 2.088 178.803 176.600 0.192 0.000 0.985 183 E CA 1.724 58.338 56.400 0.357 0.000 0.801 183 E CB -0.304 29.643 29.700 0.413 0.000 0.750 183 E HN 0.408 nan 8.360 nan 0.000 0.452 184 T N 0.500 115.178 114.554 0.207 0.000 2.821 184 T HA -0.104 4.242 4.350 -0.007 0.000 0.267 184 T C 2.127 176.885 174.700 0.096 0.000 1.046 184 T CA 1.163 63.371 62.100 0.179 0.000 1.139 184 T CB -0.122 68.903 68.868 0.262 0.000 0.871 184 T HN 0.023 nan 8.240 nan 0.000 0.454 185 S N 1.296 117.028 115.700 0.054 0.000 2.356 185 S HA 0.049 4.515 4.470 -0.007 0.000 0.223 185 S C 2.029 176.605 174.600 -0.041 0.000 1.032 185 S CA 0.807 59.003 58.200 -0.007 0.000 1.005 185 S CB -0.475 62.699 63.200 -0.043 0.000 0.867 185 S HN 0.337 nan 8.310 nan 0.000 0.449 186 L N 0.880 122.056 121.223 -0.078 0.000 2.042 186 L HA -0.132 4.204 4.340 -0.007 0.000 0.210 186 L C 2.571 179.426 176.870 -0.024 0.000 1.076 186 L CA 0.979 55.771 54.840 -0.080 0.000 0.749 186 L CB -0.415 41.590 42.059 -0.090 0.000 0.893 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.743 118.879 119.600 0.037 0.000 2.159 187 M HA -0.193 4.283 4.480 -0.007 0.000 0.263 187 M C 2.321 178.643 176.300 0.037 0.000 1.063 187 M CA 1.676 57.024 55.300 0.081 0.000 1.110 187 M CB -0.873 31.782 32.600 0.092 0.000 1.374 187 M HN 0.270 nan 8.290 nan 0.000 0.411 188 L N -0.544 120.692 121.223 0.020 0.000 2.093 188 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 188 L C 2.584 179.433 176.870 -0.035 0.000 1.085 188 L CA 1.086 55.930 54.840 0.007 0.000 0.755 188 L CB -0.719 41.348 42.059 0.013 0.000 0.904 188 L HN 0.253 nan 8.230 nan 0.000 0.435 189 A N -0.663 122.119 122.820 -0.062 0.000 1.970 189 A HA 0.013 4.329 4.320 -0.007 0.000 0.216 189 A C 2.121 179.603 177.584 -0.170 0.000 1.170 189 A CA 0.947 52.927 52.037 -0.095 0.000 0.645 189 A CB -0.152 18.795 19.000 -0.089 0.000 0.816 189 A HN 0.354 nan 8.150 nan 0.000 0.447 190 L N -3.150 117.924 121.223 -0.247 0.000 2.362 190 L HA 0.161 4.497 4.340 -0.007 0.000 0.204 190 L C 0.058 176.408 176.870 -0.867 0.000 1.060 190 L CA 0.506 54.998 54.840 -0.580 0.000 0.827 190 L CB 0.270 41.922 42.059 -0.679 0.000 1.027 190 L HN 0.407 nan 8.230 nan 0.000 0.474 191 Y N -0.645 119.642 120.300 -0.022 0.000 2.477 191 Y HA 0.263 4.809 4.550 -0.005 0.000 0.340 191 Y C -1.767 174.123 175.900 -0.017 0.000 0.987 191 Y CA -2.321 55.765 58.100 -0.022 0.000 1.127 191 Y CB -0.172 38.269 38.460 -0.031 0.000 1.139 191 Y HN -0.073 nan 8.280 nan 0.000 0.637 192 P HA -0.195 nan 4.420 nan 0.000 0.217 192 P C 0.521 177.854 177.300 0.055 0.000 1.148 192 P CA 1.642 64.768 63.100 0.043 0.000 0.828 192 P CB 0.586 32.294 31.700 0.013 0.000 0.783 193 D N -0.313 120.125 120.400 0.064 0.000 2.310 193 D HA -0.033 4.603 4.640 -0.007 0.000 0.212 193 D C 1.730 178.055 176.300 0.042 0.000 0.965 193 D CA 0.722 54.751 54.000 0.049 0.000 0.879 193 D CB -0.431 40.397 40.800 0.046 0.000 0.921 193 D HN 0.299 nan 8.370 nan 0.000 0.510 194 L N 0.129 121.385 121.223 0.055 0.000 2.611 194 L HA 0.153 4.489 4.340 -0.007 0.000 0.229 194 L C -0.108 176.770 176.870 0.013 0.000 1.137 194 L CA -0.064 54.789 54.840 0.021 0.000 0.901 194 L CB 0.491 42.552 42.059 0.004 0.000 1.098 194 L HN -0.240 nan 8.230 nan 0.000 0.456 195 V N -1.054 118.883 119.914 0.038 0.000 2.709 195 V HA 0.363 4.479 4.120 -0.007 0.000 0.308 195 V C -0.994 175.144 176.094 0.073 0.000 1.062 195 V CA -0.668 61.663 62.300 0.052 0.000 0.901 195 V CB 2.737 34.607 31.823 0.079 0.000 1.003 195 V HN -0.077 nan 8.190 nan 0.000 0.425 196 D N 3.150 123.614 120.400 0.106 0.000 2.378 196 D HA 0.249 4.885 4.640 -0.007 0.000 0.265 196 D C 0.572 176.955 176.300 0.137 0.000 1.229 196 D CA -0.451 53.609 54.000 0.101 0.000 0.914 196 D CB 1.631 42.482 40.800 0.086 0.000 1.140 196 D HN 0.334 nan 8.370 nan 0.000 0.516 197 L N 2.470 123.758 121.223 0.109 0.000 2.263 197 L HA -0.113 4.223 4.340 -0.007 0.000 0.216 197 L C 1.458 178.350 176.870 0.037 0.000 1.111 197 L CA 1.592 56.476 54.840 0.072 0.000 0.773 197 L CB -0.072 42.011 42.059 0.040 0.000 0.906 197 L HN 0.338 nan 8.230 nan 0.000 0.439 198 D N -0.797 119.632 120.400 0.049 0.000 2.264 198 D HA -0.132 4.504 4.640 -0.007 0.000 0.208 198 D C 1.933 178.265 176.300 0.052 0.000 0.966 198 D CA 0.764 54.787 54.000 0.038 0.000 0.864 198 D CB 0.040 40.863 40.800 0.037 0.000 0.933 198 D HN 0.402 nan 8.370 nan 0.000 0.499 199 R N 0.180 120.734 120.500 0.089 0.000 2.310 199 R HA 0.118 4.454 4.340 -0.007 0.000 0.202 199 R C 0.379 176.751 176.300 0.120 0.000 0.933 199 R CA -0.162 56.017 56.100 0.130 0.000 1.054 199 R CB 0.619 31.026 30.300 0.177 0.000 0.985 199 R HN -0.058 nan 8.270 nan 0.000 0.489 200 V N 1.832 121.751 119.914 0.009 0.000 2.673 200 V HA -0.029 4.087 4.120 -0.007 0.000 0.303 200 V C 0.375 176.414 176.094 -0.092 0.000 1.046 200 V CA 0.291 62.499 62.300 -0.154 0.000 1.126 200 V CB 1.448 33.093 31.823 -0.297 0.000 0.934 200 V HN -0.081 nan 8.190 nan 0.000 0.487 201 V N 4.263 124.110 119.914 -0.112 0.000 2.333 201 V HA 0.178 4.294 4.120 -0.007 0.000 0.274 201 V C 0.300 176.319 176.094 -0.125 0.000 1.028 201 V CA -0.430 61.832 62.300 -0.063 0.000 0.851 201 V CB 1.349 33.149 31.823 -0.039 0.000 1.000 201 V HN 0.952 nan 8.190 nan 0.000 0.456 202 D N 4.262 124.594 120.400 -0.114 0.000 2.688 202 D HA 0.121 4.757 4.640 -0.007 0.000 0.228 202 D C 0.438 176.659 176.300 -0.132 0.000 1.116 202 D CA -0.185 53.715 54.000 -0.167 0.000 1.023 202 D CB -0.256 40.482 40.800 -0.104 0.000 1.100 202 D HN 0.798 nan 8.370 nan 0.000 0.487 203 H N -0.200 118.833 119.070 -0.062 0.000 2.495 203 H HA 0.615 5.166 4.556 -0.009 0.000 0.350 203 H C -2.344 172.947 175.328 -0.062 0.000 1.202 203 H CA -2.183 53.831 56.048 -0.058 0.000 1.322 203 H CB -0.244 29.482 29.762 -0.060 0.000 1.544 203 H HN 0.000 nan 8.280 nan 0.000 0.565 204 P HA 0.167 nan 4.420 nan 0.000 0.272 204 P C -2.589 174.782 177.300 0.118 0.000 1.230 204 P CA -1.385 61.742 63.100 0.045 0.000 0.788 204 P CB 0.000 31.703 31.700 0.005 0.000 0.949 205 P HA 0.023 nan 4.420 nan 0.000 0.264 205 P C -0.152 177.109 177.300 -0.065 0.000 1.183 205 P CA 0.481 63.572 63.100 -0.016 0.000 0.763 205 P CB 0.053 31.701 31.700 -0.088 0.000 0.807 206 A N 3.215 125.984 122.820 -0.084 0.000 2.462 206 A HA 0.476 4.792 4.320 -0.007 0.000 0.243 206 A C 0.525 177.844 177.584 -0.442 0.000 1.076 206 A CA 0.426 52.279 52.037 -0.307 0.000 0.773 206 A CB -0.387 18.452 19.000 -0.268 0.000 1.010 206 A HN 0.602 nan 8.150 nan 0.000 0.493 207 T N -0.657 113.482 114.554 -0.692 0.000 2.900 207 T HA 0.777 5.123 4.350 -0.007 0.000 0.295 207 T C -0.740 173.455 174.700 -0.841 0.000 1.044 207 T CA -0.519 61.258 62.100 -0.538 0.000 0.995 207 T CB 0.957 69.653 68.868 -0.287 0.000 1.072 207 T HN 0.409 nan 8.240 nan 0.000 0.473 208 F N 1.107 120.969 119.950 -0.147 0.000 2.599 208 F HA 0.688 5.209 4.527 -0.009 0.000 0.311 208 F C -2.020 173.638 175.800 -0.236 0.000 1.076 208 F CA -2.010 55.874 58.000 -0.193 0.000 0.937 208 F CB 1.176 40.056 39.000 -0.200 0.000 1.282 208 F HN 0.524 nan 8.300 nan 0.000 0.460 209 P HA 0.184 nan 4.420 nan 0.000 0.274 209 P C -2.447 174.666 177.300 -0.311 0.000 1.260 209 P CA -1.209 61.695 63.100 -0.327 0.000 0.793 209 P CB 0.237 31.518 31.700 -0.699 0.000 1.048 210 P HA 0.076 nan 4.420 nan 0.000 0.246 210 P C -0.918 176.434 177.300 0.087 0.000 1.686 210 P CA 0.306 63.397 63.100 -0.016 0.000 0.867 210 P CB -0.913 30.824 31.700 0.063 0.000 1.733 211 Y N -3.216 117.090 120.300 0.010 0.000 2.713 211 Y HA 0.597 5.143 4.550 -0.007 0.000 0.335 211 Y C -1.380 174.497 175.900 -0.039 0.000 1.222 211 Y CA -1.521 56.578 58.100 -0.002 0.000 1.061 211 Y CB 0.355 38.819 38.460 0.007 0.000 1.314 211 Y HN -0.278 nan 8.280 nan 0.000 0.453 212 D N 0.911 121.425 120.400 0.189 0.000 2.340 212 D HA 0.633 5.269 4.640 -0.007 0.000 0.240 212 D C -1.263 175.028 176.300 -0.014 0.000 1.001 212 D CA -0.496 53.483 54.000 -0.035 0.000 0.888 212 D CB 3.104 43.837 40.800 -0.111 0.000 1.310 212 D HN 0.428 nan 8.370 nan 0.000 0.474 213 V N 2.152 121.907 119.914 -0.265 0.000 2.540 213 V HA 0.489 4.606 4.120 -0.007 0.000 0.302 213 V C -0.925 174.872 176.094 -0.494 0.000 1.035 213 V CA -0.671 61.517 62.300 -0.187 0.000 0.873 213 V CB 1.450 33.258 31.823 -0.026 0.000 0.992 213 V HN 0.382 nan 8.190 nan 0.000 0.428 214 F N 2.882 122.859 119.950 0.045 0.000 2.556 214 F HA 0.686 5.209 4.527 -0.008 0.000 0.314 214 F C -1.854 173.958 175.800 0.019 0.000 1.106 214 F CA -2.078 55.939 58.000 0.029 0.000 0.911 214 F CB 1.216 40.239 39.000 0.038 0.000 1.190 214 F HN 0.354 nan 8.300 nan 0.000 0.448 215 P HA 0.130 nan 4.420 nan 0.000 0.267 215 P C -0.676 176.650 177.300 0.043 0.000 1.200 215 P CA -0.404 62.794 63.100 0.162 0.000 0.772 215 P CB 0.651 32.398 31.700 0.078 0.000 0.855 216 V N 2.175 122.105 119.914 0.027 0.000 2.617 216 V HA -0.036 4.080 4.120 -0.007 0.000 0.304 216 V C 0.051 176.021 176.094 -0.206 0.000 1.040 216 V CA 0.142 62.359 62.300 -0.138 0.000 1.149 216 V CB 0.255 32.034 31.823 -0.074 0.000 0.914 216 V HN 0.555 nan 8.190 nan 0.000 0.487 217 D N 7.932 128.215 120.400 -0.196 0.000 2.380 217 D HA 0.394 5.030 4.640 -0.007 0.000 0.230 217 D C -1.602 174.561 176.300 -0.229 0.000 1.154 217 D CA -2.250 51.645 54.000 -0.175 0.000 0.859 217 D CB 1.833 42.579 40.800 -0.091 0.000 1.045 217 D HN 0.355 nan 8.370 nan 0.000 0.495 218 P HA -0.161 nan 4.420 nan 0.000 0.217 218 P C 0.969 178.228 177.300 -0.069 0.000 1.148 218 P CA 1.362 64.277 63.100 -0.308 0.000 0.828 218 P CB 0.227 31.774 31.700 -0.255 0.000 0.783 219 A N -0.065 122.715 122.820 -0.067 0.000 2.019 219 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 219 A C 1.962 179.534 177.584 -0.020 0.000 1.164 219 A CA 1.154 53.171 52.037 -0.033 0.000 0.644 219 A CB -0.857 18.120 19.000 -0.037 0.000 0.805 219 A HN 0.185 nan 8.150 nan 0.000 0.449 220 R N -0.443 120.054 120.500 -0.005 0.000 2.313 220 R HA 0.078 4.414 4.340 -0.007 0.000 0.199 220 R C -0.425 175.929 176.300 0.090 0.000 0.958 220 R CA 0.417 56.532 56.100 0.024 0.000 1.047 220 R CB -0.144 30.197 30.300 0.069 0.000 0.955 220 R HN 0.282 nan 8.270 nan 0.000 0.481 221 T N 2.153 116.778 114.554 0.118 0.000 2.829 221 T HA 0.315 4.661 4.350 -0.007 0.000 0.280 221 T C -2.534 172.210 174.700 0.073 0.000 0.999 221 T CA -1.717 60.494 62.100 0.185 0.000 0.983 221 T CB 2.310 71.408 68.868 0.383 0.000 0.968 221 T HN -0.181 nan 8.240 nan 0.000 0.446 222 P HA 0.145 nan 4.420 nan 0.000 0.265 222 P C 0.580 177.867 177.300 -0.021 0.000 1.193 222 P CA -0.076 62.893 63.100 -0.219 0.000 0.765 222 P CB 0.407 31.698 31.700 -0.682 0.000 0.823 223 A N 6.312 129.129 122.820 -0.005 0.000 1.940 223 A HA -0.185 4.131 4.320 -0.007 0.000 0.221 223 A C -0.352 177.345 177.584 0.188 0.000 1.190 223 A CA 1.973 54.074 52.037 0.106 0.000 0.647 223 A CB -2.458 16.584 19.000 0.069 0.000 0.821 223 A HN 0.526 nan 8.150 nan 0.000 0.457 224 P HA 0.102 nan 4.420 nan 0.000 0.223 224 P C 1.094 178.433 177.300 0.064 0.000 1.151 224 P CA 1.620 64.661 63.100 -0.099 0.000 0.787 224 P CB -0.007 31.519 31.700 -0.290 0.000 0.788 225 G N -1.908 106.933 108.800 0.068 0.000 2.232 225 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.226 225 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.226 225 G C 0.461 175.306 174.900 -0.091 0.000 0.996 225 G CA 0.222 45.179 45.100 -0.238 0.000 0.626 225 G HN 0.505 nan 8.290 nan 0.000 0.509 226 T N -0.243 114.333 114.554 0.036 0.000 2.899 226 T HA 0.673 5.019 4.350 -0.007 0.000 0.295 226 T C 1.470 176.290 174.700 0.200 0.000 1.033 226 T CA -0.088 62.084 62.100 0.121 0.000 1.084 226 T CB 1.782 70.766 68.868 0.193 0.000 0.979 226 T HN 0.259 nan 8.240 nan 0.000 0.532 227 L N 0.981 122.322 121.223 0.196 0.000 2.554 227 L HA 0.236 4.572 4.340 -0.007 0.000 0.225 227 L C 0.905 177.901 176.870 0.210 0.000 1.104 227 L CA -0.110 54.840 54.840 0.183 0.000 0.866 227 L CB -0.022 42.124 42.059 0.146 0.000 1.047 227 L HN 0.944 nan 8.230 nan 0.000 0.468 228 S N -2.453 113.347 115.700 0.167 0.000 2.547 228 S HA 0.307 4.773 4.470 -0.007 0.000 0.270 228 S C -0.610 173.893 174.600 -0.162 0.000 1.150 228 S CA -0.698 57.507 58.200 0.007 0.000 0.850 228 S CB 1.908 65.089 63.200 -0.032 0.000 1.118 228 S HN -0.060 nan 8.310 nan 0.000 0.461 229 S N 0.569 116.074 115.700 -0.324 0.000 2.531 229 S HA 0.519 4.985 4.470 -0.007 0.000 0.279 229 S C 0.903 175.408 174.600 -0.159 0.000 1.305 229 S CA -0.058 57.941 58.200 -0.336 0.000 1.058 229 S CB 0.361 63.356 63.200 -0.342 0.000 0.899 229 S HN 1.411 nan 8.310 nan 0.000 0.493 230 A N 4.718 127.423 122.820 -0.192 0.000 2.415 230 A HA 0.248 4.564 4.320 -0.007 0.000 0.248 230 A C 1.756 179.269 177.584 -0.120 0.000 1.299 230 A CA -0.089 51.882 52.037 -0.111 0.000 0.899 230 A CB -0.283 18.642 19.000 -0.125 0.000 0.997 230 A HN 0.955 nan 8.150 nan 0.000 0.506 231 K N 0.604 120.924 120.400 -0.134 0.000 2.059 231 K HA -0.198 4.118 4.320 -0.007 0.000 0.212 231 K C 1.650 178.220 176.600 -0.051 0.000 1.050 231 K CA 2.101 58.330 56.287 -0.097 0.000 0.927 231 K CB -0.227 32.219 32.500 -0.091 0.000 0.714 231 K HN 0.534 nan 8.250 nan 0.000 0.447 232 T N -1.726 112.809 114.554 -0.030 0.000 3.219 232 T HA 0.354 4.700 4.350 -0.007 0.000 0.249 232 T C 0.345 175.041 174.700 -0.007 0.000 1.099 232 T CA -0.083 62.008 62.100 -0.013 0.000 0.988 232 T CB 0.096 68.962 68.868 -0.002 0.000 0.999 232 T HN 0.271 nan 8.240 nan 0.000 0.550 233 A N 1.710 124.528 122.820 -0.002 0.000 2.445 233 A HA 0.614 4.930 4.320 -0.007 0.000 0.242 233 A C 0.621 178.207 177.584 0.003 0.000 1.075 233 A CA -0.240 51.804 52.037 0.011 0.000 0.777 233 A CB 0.146 19.169 19.000 0.040 0.000 1.013 233 A HN 1.015 nan 8.150 nan 0.000 0.493 234 S N 0.707 116.404 115.700 -0.005 0.000 2.547 234 S HA 0.460 4.926 4.470 -0.007 0.000 0.270 234 S C 0.486 175.075 174.600 -0.017 0.000 1.150 234 S CA -0.264 57.931 58.200 -0.009 0.000 0.850 234 S CB 1.287 64.479 63.200 -0.014 0.000 1.118 234 S HN 0.935 nan 8.310 nan 0.000 0.461 235 R N 0.966 121.456 120.500 -0.017 0.000 2.105 235 R HA -0.135 4.201 4.340 -0.007 0.000 0.239 235 R C 1.852 178.132 176.300 -0.033 0.000 1.135 235 R CA 2.059 58.143 56.100 -0.027 0.000 0.967 235 R CB -0.446 29.839 30.300 -0.025 0.000 0.861 235 R HN 0.889 nan 8.270 nan 0.000 0.442 236 E N 0.586 120.770 120.200 -0.026 0.000 2.077 236 E HA -0.212 4.134 4.350 -0.007 0.000 0.193 236 E C 1.629 178.211 176.600 -0.030 0.000 0.989 236 E CA 1.413 57.798 56.400 -0.025 0.000 0.800 236 E CB 0.125 29.814 29.700 -0.019 0.000 0.746 236 E HN 0.357 nan 8.360 nan 0.000 0.452 237 K N -0.398 119.980 120.400 -0.036 0.000 2.097 237 K HA -0.067 4.249 4.320 -0.007 0.000 0.205 237 K C 2.149 178.713 176.600 -0.060 0.000 1.050 237 K CA 0.922 57.180 56.287 -0.048 0.000 0.938 237 K CB -0.195 32.269 32.500 -0.060 0.000 0.718 237 K HN 0.222 nan 8.250 nan 0.000 0.442 238 G N 1.644 110.405 108.800 -0.065 0.000 2.418 238 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.217 238 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.217 238 G C 1.317 176.175 174.900 -0.071 0.000 1.158 238 G CA 0.580 45.629 45.100 -0.086 0.000 0.771 238 G HN 0.175 nan 8.290 nan 0.000 0.545 239 E N 0.027 120.195 120.200 -0.052 0.000 2.110 239 E HA -0.078 4.268 4.350 -0.007 0.000 0.193 239 E C 2.470 179.057 176.600 -0.023 0.000 0.988 239 E CA 0.518 56.894 56.400 -0.041 0.000 0.804 239 E CB -0.358 29.322 29.700 -0.034 0.000 0.745 239 E HN 0.406 nan 8.360 nan 0.000 0.458 240 L N 0.938 122.152 121.223 -0.016 0.000 2.027 240 L HA -0.095 4.241 4.340 -0.007 0.000 0.206 240 L C 2.192 179.081 176.870 0.030 0.000 1.074 240 L CA 1.378 56.223 54.840 0.008 0.000 0.745 240 L CB -0.530 41.534 42.059 0.008 0.000 0.898 240 L HN 0.021 nan 8.230 nan 0.000 0.433 241 I N -1.036 119.544 120.570 0.016 0.000 2.163 241 I HA -0.306 3.860 4.170 -0.007 0.000 0.243 241 I C 2.405 178.561 176.117 0.064 0.000 1.085 241 I CA 1.279 62.612 61.300 0.055 0.000 1.347 241 I CB -0.464 37.479 38.000 -0.096 0.000 1.044 241 I HN 0.326 nan 8.210 nan 0.000 0.408 242 L N 1.032 122.256 121.223 0.002 0.000 2.012 242 L HA -0.255 4.081 4.340 -0.007 0.000 0.210 242 L C 2.450 179.327 176.870 0.012 0.000 1.073 242 L CA 2.025 56.862 54.840 -0.005 0.000 0.748 242 L CB -0.675 41.358 42.059 -0.043 0.000 0.891 242 L HN 0.177 nan 8.230 nan 0.000 0.431 243 E N -0.963 119.246 120.200 0.015 0.000 2.106 243 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 243 E C 2.093 178.721 176.600 0.045 0.000 0.984 243 E CA 1.550 57.961 56.400 0.019 0.000 0.806 243 E CB -0.324 29.385 29.700 0.015 0.000 0.750 243 E HN 0.348 nan 8.360 nan 0.000 0.458 244 V N -0.254 119.708 119.914 0.078 0.000 2.295 244 V HA -0.329 3.787 4.120 -0.007 0.000 0.246 244 V C 2.555 178.731 176.094 0.137 0.000 1.049 244 V CA 1.791 64.162 62.300 0.119 0.000 1.024 244 V CB -0.606 31.314 31.823 0.162 0.000 0.648 244 V HN 0.437 nan 8.190 nan 0.000 0.447 245 C N -0.569 118.818 119.300 0.144 0.000 2.436 245 C HA -0.111 4.345 4.460 -0.007 0.000 0.277 245 C C 2.770 177.738 174.990 -0.036 0.000 1.241 245 C CA 0.945 60.028 59.018 0.109 0.000 1.721 245 C CB -0.848 27.001 27.740 0.180 0.000 2.043 245 C HN 0.436 nan 8.230 nan 0.000 0.472 246 V N 0.624 120.522 119.914 -0.027 0.000 2.287 246 V HA -0.268 3.848 4.120 -0.007 0.000 0.248 246 V C 2.515 178.576 176.094 -0.055 0.000 1.053 246 V CA 2.390 64.652 62.300 -0.064 0.000 1.027 246 V CB -0.882 30.914 31.823 -0.046 0.000 0.646 246 V HN 0.534 nan 8.190 nan 0.000 0.447 247 Q N 0.758 120.553 119.800 -0.009 0.000 2.050 247 Q HA -0.095 4.241 4.340 -0.007 0.000 0.202 247 Q C 2.201 178.219 176.000 0.030 0.000 0.980 247 Q CA 2.277 58.087 55.803 0.011 0.000 0.840 247 Q CB -1.032 27.726 28.738 0.034 0.000 0.898 247 Q HN 0.553 nan 8.270 nan 0.000 0.424 248 G N 0.378 109.225 108.800 0.078 0.000 2.440 248 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.218 248 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.218 248 G C 1.448 176.398 174.900 0.084 0.000 1.154 248 G CA 1.067 46.295 45.100 0.214 0.000 0.767 248 G HN 0.421 nan 8.290 nan 0.000 0.552 249 I N 1.274 121.637 120.570 -0.344 0.000 2.252 249 I HA -0.091 4.075 4.170 -0.007 0.000 0.245 249 I C 3.287 179.294 176.117 -0.183 0.000 1.102 249 I CA 0.826 61.791 61.300 -0.558 0.000 1.385 249 I CB -0.222 37.374 38.000 -0.674 0.000 1.064 249 I HN 0.232 nan 8.210 nan 0.000 0.414 250 A N 0.739 123.492 122.820 -0.112 0.000 1.908 250 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 250 A C 1.964 179.541 177.584 -0.011 0.000 1.181 250 A CA 2.181 54.188 52.037 -0.050 0.000 0.627 250 A CB -0.616 18.361 19.000 -0.038 0.000 0.818 250 A HN 0.355 nan 8.150 nan 0.000 0.445 251 D N 0.014 120.422 120.400 0.013 0.000 2.117 251 D HA -0.044 4.592 4.640 -0.007 0.000 0.197 251 D C 2.267 178.594 176.300 0.045 0.000 0.987 251 D CA 1.531 55.553 54.000 0.036 0.000 0.829 251 D CB -0.516 40.318 40.800 0.058 0.000 0.961 251 D HN 0.428 nan 8.370 nan 0.000 0.460 252 A N 0.891 123.762 122.820 0.086 0.000 1.902 252 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 252 A C 2.388 179.973 177.584 0.001 0.000 1.181 252 A CA 0.939 53.032 52.037 0.092 0.000 0.623 252 A CB -0.724 18.435 19.000 0.265 0.000 0.818 252 A HN 0.193 nan 8.150 nan 0.000 0.443 253 I N -1.081 119.488 120.570 -0.002 0.000 2.315 253 I HA -0.244 3.922 4.170 -0.007 0.000 0.248 253 I C 2.710 178.842 176.117 0.025 0.000 1.117 253 I CA 1.260 62.562 61.300 0.003 0.000 1.404 253 I CB -0.329 37.712 38.000 0.069 0.000 1.071 253 I HN 0.273 nan 8.210 nan 0.000 0.419 254 R N 0.459 120.975 120.500 0.026 0.000 2.120 254 R HA -0.205 4.131 4.340 -0.007 0.000 0.234 254 R C 2.206 178.513 176.300 0.010 0.000 1.123 254 R CA 1.415 57.533 56.100 0.031 0.000 0.975 254 R CB -0.236 30.076 30.300 0.019 0.000 0.866 254 R HN 0.434 nan 8.270 nan 0.000 0.446 255 E N 0.473 120.662 120.200 -0.018 0.000 2.076 255 E HA -0.149 4.197 4.350 -0.007 0.000 0.190 255 E C 1.430 177.978 176.600 -0.087 0.000 0.979 255 E CA 0.807 57.185 56.400 -0.037 0.000 0.807 255 E CB 0.317 29.999 29.700 -0.031 0.000 0.761 255 E HN 0.213 nan 8.360 nan 0.000 0.454 256 E N -0.313 119.774 120.200 -0.187 0.000 2.158 256 E HA -0.060 4.286 4.350 -0.007 0.000 0.191 256 E C 0.011 176.371 176.600 -0.400 0.000 0.982 256 E CA 0.578 56.749 56.400 -0.381 0.000 0.823 256 E CB 0.181 29.493 29.700 -0.646 0.000 0.766 256 E HN 0.204 nan 8.360 nan 0.000 0.468 257 F N 1.984 121.922 119.950 -0.020 0.000 2.471 257 F HA 0.285 4.808 4.527 -0.007 0.000 0.318 257 F C -2.121 173.660 175.800 -0.031 0.000 1.308 257 F CA -3.461 54.518 58.000 -0.034 0.000 1.162 257 F CB 0.611 39.583 39.000 -0.046 0.000 1.383 257 F HN -0.205 nan 8.300 nan 0.000 0.552 258 P HA 0.161 nan 4.420 nan 0.000 0.268 258 P C -2.182 175.149 177.300 0.053 0.000 1.205 258 P CA -0.738 62.401 63.100 0.064 0.000 0.771 258 P CB 0.544 32.266 31.700 0.035 0.000 0.858 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.702 31.700 0.003 0.000 0.726