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 2fug_1_O DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.439 176.600 -0.268 0.000 1.382 15 E CA 0.000 56.267 56.400 -0.222 0.000 0.976 15 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 16 R N 2.018 122.300 120.500 -0.363 0.000 2.401 16 R HA -0.251 4.089 4.340 -0.000 0.000 0.210 16 R C 0.429 176.856 176.300 0.212 0.000 1.054 16 R CA 2.678 58.691 56.100 -0.146 0.000 0.789 16 R CB -0.801 29.482 30.300 -0.028 0.000 0.869 16 R HN 0.773 nan 8.270 nan 0.000 0.406 17 E N 0.375 120.646 120.200 0.118 0.000 2.428 17 E HA 0.079 4.429 4.350 -0.000 0.000 0.199 17 E C 0.491 177.153 176.600 0.104 0.000 1.172 17 E CA 0.123 56.596 56.400 0.122 0.000 0.941 17 E CB -0.279 29.464 29.700 0.071 0.000 1.001 17 E HN 0.430 nan 8.360 nan 0.000 0.501 18 G N 0.422 109.296 108.800 0.124 0.000 2.539 18 G HA2 0.118 4.078 3.960 -0.000 0.000 0.258 18 G HA3 0.118 4.078 3.960 -0.000 0.000 0.258 18 G C 0.822 175.784 174.900 0.104 0.000 1.202 18 G CA -0.611 44.546 45.100 0.094 0.000 0.851 18 G HN 0.122 nan 8.290 nan 0.000 0.556 19 I N 0.508 121.118 120.570 0.067 0.000 2.361 19 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 19 I C 2.548 178.700 176.117 0.059 0.000 1.133 19 I CA 0.524 61.855 61.300 0.051 0.000 1.413 19 I CB -0.122 37.897 38.000 0.031 0.000 1.073 19 I HN 0.376 nan 8.210 nan 0.000 0.424 20 L N 0.540 121.809 121.223 0.078 0.000 1.948 20 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 20 L C 2.320 179.267 176.870 0.128 0.000 1.074 20 L CA 1.988 56.880 54.840 0.087 0.000 0.753 20 L CB -1.028 41.086 42.059 0.091 0.000 0.888 20 L HN 0.110 nan 8.230 nan 0.000 0.432 21 F N -0.062 119.892 119.950 0.007 0.000 2.126 21 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 21 F C 2.355 178.165 175.800 0.016 0.000 1.096 21 F CA 2.112 60.119 58.000 0.011 0.000 1.255 21 F CB -0.799 38.208 39.000 0.011 0.000 0.997 21 F HN 0.142 nan 8.300 nan 0.000 0.479 22 T N -0.752 113.853 114.554 0.085 0.000 2.595 22 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 22 T C 1.837 176.505 174.700 -0.053 0.000 1.058 22 T CA 2.393 64.492 62.100 -0.002 0.000 1.166 22 T CB -0.807 68.095 68.868 0.056 0.000 0.863 22 T HN 0.231 nan 8.240 nan 0.000 0.415 23 T N 2.041 116.583 114.554 -0.020 0.000 2.946 23 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 23 T C 1.717 176.381 174.700 -0.060 0.000 1.104 23 T CA 0.518 62.598 62.100 -0.033 0.000 1.114 23 T CB -0.312 68.543 68.868 -0.022 0.000 0.867 23 T HN 0.036 nan 8.240 nan 0.000 0.513 24 L N 1.501 122.669 121.223 -0.092 0.000 2.013 24 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 24 L C 2.673 179.457 176.870 -0.144 0.000 1.081 24 L CA 1.742 56.513 54.840 -0.116 0.000 0.751 24 L CB -0.610 41.362 42.059 -0.145 0.000 0.901 24 L HN 0.344 nan 8.230 nan 0.000 0.440 25 E N 0.042 120.087 120.200 -0.259 0.000 2.130 25 E HA -0.340 4.009 4.350 -0.000 0.000 0.196 25 E C 1.875 178.430 176.600 -0.075 0.000 0.998 25 E CA 1.678 57.952 56.400 -0.210 0.000 0.806 25 E CB -0.500 29.007 29.700 -0.321 0.000 0.738 25 E HN 0.522 nan 8.360 nan 0.000 0.459 26 K N 0.925 121.293 120.400 -0.053 0.000 2.211 26 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 26 K C 1.914 178.545 176.600 0.053 0.000 1.050 26 K CA 1.091 57.389 56.287 0.018 0.000 0.945 26 K CB -0.213 32.297 32.500 0.016 0.000 0.732 26 K HN 0.239 nan 8.250 nan 0.000 0.451 27 L N 0.291 121.516 121.223 0.003 0.000 2.131 27 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 27 L C 2.014 178.925 176.870 0.069 0.000 1.087 27 L CA 0.839 55.678 54.840 -0.000 0.000 0.767 27 L CB -0.041 41.984 42.059 -0.057 0.000 0.917 27 L HN 0.092 nan 8.230 nan 0.000 0.441 28 V N -0.279 119.657 119.914 0.037 0.000 2.270 28 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 28 V C 2.723 178.877 176.094 0.100 0.000 1.043 28 V CA 1.641 63.972 62.300 0.051 0.000 1.014 28 V CB -1.256 30.570 31.823 0.004 0.000 0.645 28 V HN 0.533 nan 8.190 nan 0.000 0.447 29 A N 0.328 123.207 122.820 0.099 0.000 1.873 29 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 29 A C 2.154 179.817 177.584 0.132 0.000 1.193 29 A CA 2.160 54.266 52.037 0.114 0.000 0.629 29 A CB -1.065 17.998 19.000 0.104 0.000 0.826 29 A HN 0.788 nan 8.150 nan 0.000 0.447 30 W N 1.123 122.411 121.300 -0.020 0.000 2.331 30 W HA -0.176 4.484 4.660 -0.000 0.000 0.291 30 W C 1.823 178.323 176.519 -0.032 0.000 1.214 30 W CA 2.036 59.362 57.345 -0.031 0.000 1.228 30 W CB -0.945 28.498 29.460 -0.028 0.000 1.135 30 W HN 0.289 nan 8.180 nan 0.000 0.537 31 G N 0.785 109.776 108.800 0.318 0.000 2.464 31 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.214 31 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.214 31 G C 1.700 176.628 174.900 0.046 0.000 1.218 31 G CA 0.934 46.155 45.100 0.201 0.000 0.794 31 G HN 0.248 nan 8.290 nan 0.000 0.542 32 R N 0.487 121.020 120.500 0.055 0.000 2.303 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.225 32 R C 2.675 178.942 176.300 -0.054 0.000 1.114 32 R CA 1.047 57.174 56.100 0.045 0.000 1.007 32 R CB -0.172 30.211 30.300 0.138 0.000 0.861 32 R HN 0.427 nan 8.270 nan 0.000 0.471 33 S N 0.249 115.873 115.700 -0.127 0.000 2.382 33 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 33 S C 1.060 175.506 174.600 -0.257 0.000 1.027 33 S CA 1.519 59.562 58.200 -0.261 0.000 0.991 33 S CB 0.021 63.003 63.200 -0.363 0.000 0.823 33 S HN 0.434 nan 8.310 nan 0.000 0.469 34 N N 0.501 119.078 118.700 -0.204 0.000 2.236 34 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 34 N C 0.655 176.115 175.510 -0.083 0.000 1.114 34 N CA 0.580 53.537 53.050 -0.155 0.000 0.859 34 N CB 0.649 39.039 38.487 -0.161 0.000 0.982 34 N HN 0.438 nan 8.380 nan 0.000 0.493 35 S N 0.120 115.782 115.700 -0.064 0.000 2.602 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.246 35 S C 0.053 174.662 174.600 0.014 0.000 1.009 35 S CA -0.546 57.624 58.200 -0.050 0.000 1.052 35 S CB -0.685 62.491 63.200 -0.040 0.000 0.778 35 S HN 0.094 nan 8.310 nan 0.000 0.455 36 L N 2.046 123.288 121.223 0.031 0.000 2.319 36 L HA 0.339 4.679 4.340 -0.000 0.000 0.280 36 L C -0.150 176.918 176.870 0.331 0.000 1.099 36 L CA -0.367 54.536 54.840 0.105 0.000 0.828 36 L CB 0.516 42.552 42.059 -0.038 0.000 1.150 36 L HN 0.567 nan 8.230 nan 0.000 0.442 37 W N 6.680 127.997 121.300 0.029 0.000 2.351 37 W HA 0.296 4.956 4.660 -0.000 0.000 0.320 37 W C -2.193 174.350 176.519 0.039 0.000 0.947 37 W CA -2.149 55.213 57.345 0.028 0.000 1.565 37 W CB 1.661 31.141 29.460 0.034 0.000 1.409 37 W HN 0.304 nan 8.180 nan 0.000 0.399 38 P HA -0.080 nan 4.420 nan 0.000 0.257 38 P C -0.352 176.800 177.300 -0.245 0.000 1.189 38 P CA 0.746 63.771 63.100 -0.124 0.000 0.780 38 P CB 0.660 32.276 31.700 -0.140 0.000 0.772 39 A N 3.220 125.978 122.820 -0.103 0.000 2.923 39 A HA 0.311 4.631 4.320 -0.000 0.000 0.343 39 A C 0.555 178.137 177.584 -0.003 0.000 1.199 39 A CA -0.418 51.562 52.037 -0.095 0.000 0.878 39 A CB -0.397 18.579 19.000 -0.040 0.000 1.104 39 A HN 0.401 nan 8.150 nan 0.000 0.483 40 T N 0.410 114.954 114.554 -0.017 0.000 2.905 40 T HA 0.139 4.489 4.350 -0.000 0.000 0.299 40 T C -0.350 174.443 174.700 0.154 0.000 1.024 40 T CA 0.862 62.991 62.100 0.048 0.000 1.151 40 T CB -0.292 68.576 68.868 -0.000 0.000 0.987 40 T HN 0.698 nan 8.240 nan 0.000 0.535 41 F N 5.618 125.559 119.950 -0.015 0.000 2.542 41 F HA 0.570 5.097 4.527 -0.000 0.000 0.323 41 F C 0.391 176.185 175.800 -0.010 0.000 1.411 41 F CA -1.337 56.659 58.000 -0.007 0.000 1.124 41 F CB 0.009 39.015 39.000 0.011 0.000 1.331 41 F HN 0.716 nan 8.300 nan 0.000 0.560 42 G N 1.949 110.669 108.800 -0.133 0.000 2.539 42 G HA2 0.420 4.380 3.960 -0.000 0.000 0.258 42 G HA3 0.420 4.380 3.960 -0.000 0.000 0.258 42 G C 0.164 174.867 174.900 -0.327 0.000 1.202 42 G CA -0.397 44.573 45.100 -0.217 0.000 0.851 42 G HN 0.514 nan 8.290 nan 0.000 0.556 43 L N 0.511 121.572 121.223 -0.270 0.000 3.569 43 L HA 0.418 4.758 4.340 -0.000 0.000 0.178 43 L C 2.038 178.817 176.870 -0.153 0.000 1.286 43 L CA 0.196 54.888 54.840 -0.247 0.000 0.952 43 L CB -0.797 41.097 42.059 -0.276 0.000 1.540 43 L HN 0.593 nan 8.230 nan 0.000 0.661 44 A N 0.093 122.832 122.820 -0.134 0.000 3.155 44 A HA 0.028 4.348 4.320 -0.000 0.000 0.170 44 A C 1.999 179.543 177.584 -0.067 0.000 2.084 44 A CA 0.637 52.615 52.037 -0.099 0.000 1.019 44 A CB -0.942 17.995 19.000 -0.106 0.000 1.912 44 A HN 0.599 nan 8.150 nan 0.000 0.816 45 C N -1.141 118.132 119.300 -0.045 0.000 2.401 45 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 45 C C 2.726 177.702 174.990 -0.024 0.000 1.233 45 C CA 0.427 59.431 59.018 -0.024 0.000 1.753 45 C CB -2.305 25.434 27.740 -0.002 0.000 2.029 45 C HN 0.659 nan 8.230 nan 0.000 0.478 46 C N 1.548 120.832 119.300 -0.026 0.000 2.401 46 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 46 C C 3.353 178.323 174.990 -0.034 0.000 1.233 46 C CA 1.451 60.455 59.018 -0.024 0.000 1.753 46 C CB -1.590 26.134 27.740 -0.026 0.000 2.029 46 C HN 0.736 nan 8.230 nan 0.000 0.478 47 A N 0.200 122.989 122.820 -0.052 0.000 1.940 47 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 47 A C 1.800 179.362 177.584 -0.036 0.000 1.190 47 A CA 2.308 54.313 52.037 -0.054 0.000 0.647 47 A CB -0.521 18.438 19.000 -0.069 0.000 0.821 47 A HN 0.535 nan 8.150 nan 0.000 0.457 48 I N -0.964 119.588 120.570 -0.030 0.000 2.333 48 I HA -0.081 4.089 4.170 -0.000 0.000 0.246 48 I C 2.193 178.300 176.117 -0.017 0.000 1.106 48 I CA 1.632 62.919 61.300 -0.022 0.000 1.411 48 I CB -0.487 37.502 38.000 -0.019 0.000 1.082 48 I HN 0.346 nan 8.210 nan 0.000 0.420 49 E N 0.678 120.870 120.200 -0.015 0.000 2.418 49 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 49 E C 1.969 178.563 176.600 -0.010 0.000 1.026 49 E CA 0.731 57.124 56.400 -0.010 0.000 0.862 49 E CB -0.266 29.430 29.700 -0.007 0.000 0.799 49 E HN 0.558 nan 8.360 nan 0.000 0.518 50 M N -2.295 117.297 119.600 -0.014 0.000 2.502 50 M HA 0.276 4.756 4.480 -0.000 0.000 0.243 50 M C 1.347 177.636 176.300 -0.019 0.000 1.130 50 M CA 0.883 56.174 55.300 -0.014 0.000 1.055 50 M CB 0.210 32.800 32.600 -0.015 0.000 1.457 50 M HN -0.058 nan 8.290 nan 0.000 0.488 51 M N 0.424 120.012 119.600 -0.019 0.000 2.562 51 M HA 0.222 4.702 4.480 -0.000 0.000 0.257 51 M C 1.586 177.876 176.300 -0.018 0.000 1.099 51 M CA 0.712 56.000 55.300 -0.021 0.000 1.099 51 M CB -0.093 32.495 32.600 -0.020 0.000 1.427 51 M HN 0.562 nan 8.290 nan 0.000 0.489 52 A N -0.625 122.186 122.820 -0.014 0.000 2.302 52 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 52 A C 1.497 179.075 177.584 -0.010 0.000 1.243 52 A CA 0.430 52.461 52.037 -0.010 0.000 0.856 52 A CB -0.282 18.713 19.000 -0.008 0.000 0.893 52 A HN 0.330 nan 8.150 nan 0.000 0.491 53 S N -0.674 115.018 115.700 -0.013 0.000 2.578 53 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 53 S C 0.483 175.071 174.600 -0.019 0.000 0.994 53 S CA 0.037 58.229 58.200 -0.013 0.000 0.956 53 S CB 0.389 63.581 63.200 -0.013 0.000 0.870 53 S HN 0.439 nan 8.310 nan 0.000 0.494 54 T N 2.677 117.218 114.554 -0.022 0.000 3.273 54 T HA 0.234 4.584 4.350 -0.000 0.000 0.242 54 T C -0.729 173.962 174.700 -0.015 0.000 1.228 54 T CA -0.273 61.811 62.100 -0.026 0.000 1.173 54 T CB -0.291 68.556 68.868 -0.034 0.000 1.134 54 T HN 0.107 nan 8.240 nan 0.000 0.635 55 D N 1.950 122.345 120.400 -0.008 0.000 2.467 55 D HA 0.561 5.201 4.640 -0.000 0.000 0.220 55 D C 0.100 176.402 176.300 0.004 0.000 1.103 55 D CA -0.183 53.815 54.000 -0.002 0.000 0.886 55 D CB 0.459 41.258 40.800 -0.001 0.000 1.025 55 D HN 0.452 nan 8.370 nan 0.000 0.514 75 A N 1.167 124.101 122.820 0.191 0.000 2.449 75 A HA 0.787 5.107 4.320 -0.000 0.000 0.302 75 A C -1.416 176.265 177.584 0.162 0.000 1.048 75 A CA -0.375 51.814 52.037 0.254 0.000 0.708 75 A CB 1.364 20.449 19.000 0.142 0.000 1.274 75 A HN 0.654 nan 8.150 nan 0.000 0.410 76 D N -0.428 120.108 120.400 0.226 0.000 2.566 76 D HA 0.500 5.140 4.640 -0.000 0.000 0.254 76 D C -0.350 176.105 176.300 0.259 0.000 1.090 76 D CA -0.595 53.531 54.000 0.209 0.000 1.034 76 D CB 1.021 41.991 40.800 0.283 0.000 1.434 76 D HN 1.078 nan 8.370 nan 0.000 0.509 77 V N -0.576 119.544 119.914 0.344 0.000 5.842 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 77 V C 0.071 176.281 176.094 0.194 0.000 0.667 77 V CA 1.086 63.582 62.300 0.326 0.000 0.844 77 V CB -2.135 29.840 31.823 0.252 0.000 0.924 77 V HN 0.786 nan 8.190 nan 0.000 0.443 78 M N 3.658 123.376 119.600 0.198 0.000 2.188 78 M HA 0.754 5.234 4.480 -0.000 0.000 0.357 78 M C -0.524 175.866 176.300 0.151 0.000 1.204 78 M CA 0.197 55.591 55.300 0.156 0.000 1.095 78 M CB 1.301 34.002 32.600 0.167 0.000 1.604 78 M HN 0.239 nan 8.290 nan 0.000 0.464 79 I N 4.568 125.213 120.570 0.125 0.000 2.312 79 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 79 I C -0.761 175.431 176.117 0.126 0.000 1.008 79 I CA -1.056 60.303 61.300 0.098 0.000 1.226 79 I CB 1.451 39.483 38.000 0.053 0.000 1.371 79 I HN 0.562 nan 8.210 nan 0.000 0.468 80 V N 6.415 126.391 119.914 0.104 0.000 2.368 80 V HA 0.412 4.532 4.120 -0.000 0.000 0.266 80 V C 0.586 176.679 176.094 -0.002 0.000 1.045 80 V CA -0.367 61.980 62.300 0.078 0.000 0.899 80 V CB 0.885 32.756 31.823 0.079 0.000 1.006 80 V HN 0.832 nan 8.190 nan 0.000 0.470 81 A N 4.399 127.182 122.820 -0.062 0.000 2.664 81 A HA 0.895 5.215 4.320 -0.000 0.000 0.338 81 A C 0.389 177.911 177.584 -0.102 0.000 1.280 81 A CA 0.230 52.232 52.037 -0.059 0.000 0.809 81 A CB 0.433 19.409 19.000 -0.041 0.000 1.114 81 A HN 1.449 nan 8.150 nan 0.000 0.479 82 G N 1.289 110.037 108.800 -0.086 0.000 2.369 82 G HA2 0.281 4.241 3.960 -0.000 0.000 0.293 82 G HA3 0.281 4.241 3.960 -0.000 0.000 0.293 82 G C -1.123 173.716 174.900 -0.100 0.000 1.301 82 G CA -1.237 43.802 45.100 -0.102 0.000 0.913 82 G HN 0.823 nan 8.290 nan 0.000 0.540 83 R N 0.606 121.032 120.500 -0.124 0.000 2.351 83 R HA 0.282 4.621 4.340 -0.000 0.000 0.318 83 R C -0.103 176.109 176.300 -0.147 0.000 1.055 83 R CA -0.588 55.427 56.100 -0.141 0.000 0.968 83 R CB 1.029 31.177 30.300 -0.254 0.000 0.974 83 R HN 0.350 nan 8.270 nan 0.000 0.439 84 L N 3.717 124.879 121.223 -0.102 0.000 2.401 84 L HA 0.067 4.407 4.340 -0.000 0.000 0.283 84 L C 0.268 177.088 176.870 -0.084 0.000 1.151 84 L CA 0.451 55.240 54.840 -0.085 0.000 0.942 84 L CB 0.620 42.658 42.059 -0.035 0.000 1.283 84 L HN 0.731 nan 8.230 nan 0.000 0.442 85 S N 3.568 119.205 115.700 -0.105 0.000 2.569 85 S HA 0.023 4.493 4.470 -0.000 0.000 0.274 85 S C 1.355 175.916 174.600 -0.064 0.000 1.353 85 S CA 0.022 58.157 58.200 -0.108 0.000 1.023 85 S CB 0.774 63.909 63.200 -0.108 0.000 0.876 85 S HN 0.733 nan 8.310 nan 0.000 0.540 86 K N 1.760 122.120 120.400 -0.066 0.000 2.217 86 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 86 K C 2.056 178.650 176.600 -0.011 0.000 1.051 86 K CA 0.952 57.220 56.287 -0.031 0.000 0.952 86 K CB -0.089 32.395 32.500 -0.027 0.000 0.736 86 K HN 0.571 nan 8.250 nan 0.000 0.453 87 K N 0.499 120.889 120.400 -0.017 0.000 2.155 87 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 87 K C 2.025 178.633 176.600 0.013 0.000 1.052 87 K CA 0.889 57.176 56.287 -0.000 0.000 0.948 87 K CB 0.076 32.573 32.500 -0.006 0.000 0.728 87 K HN -0.048 nan 8.250 nan 0.000 0.448 88 M N 0.493 120.099 119.600 0.010 0.000 2.288 88 M HA 0.090 4.570 4.480 -0.000 0.000 0.266 88 M C 1.653 177.999 176.300 0.076 0.000 1.072 88 M CA 1.079 56.407 55.300 0.046 0.000 1.132 88 M CB -0.185 32.427 32.600 0.019 0.000 1.386 88 M HN 0.176 nan 8.290 nan 0.000 0.432 89 A N 2.007 124.852 122.820 0.042 0.000 1.870 89 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 89 A C -0.187 177.427 177.584 0.050 0.000 1.286 89 A CA 2.566 54.629 52.037 0.043 0.000 0.682 89 A CB -2.682 16.327 19.000 0.015 0.000 0.844 89 A HN 0.500 nan 8.150 nan 0.000 0.460 90 P HA -0.154 nan 4.420 nan 0.000 0.217 90 P C 1.613 178.938 177.300 0.042 0.000 1.148 90 P CA 1.979 65.099 63.100 0.034 0.000 0.834 90 P CB -0.323 31.394 31.700 0.028 0.000 0.783 91 V N 0.441 120.389 119.914 0.057 0.000 2.244 91 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 91 V C 2.964 179.072 176.094 0.023 0.000 1.042 91 V CA 2.273 64.605 62.300 0.054 0.000 1.006 91 V CB -1.151 30.728 31.823 0.095 0.000 0.641 91 V HN 0.055 nan 8.190 nan 0.000 0.446 92 M N -0.132 119.521 119.600 0.088 0.000 2.144 92 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 92 M C 2.264 178.562 176.300 -0.004 0.000 1.067 92 M CA 2.226 57.520 55.300 -0.011 0.000 1.095 92 M CB -0.182 32.603 32.600 0.310 0.000 1.365 92 M HN 0.284 nan 8.290 nan 0.000 0.406 93 R N 0.700 121.227 120.500 0.044 0.000 2.096 93 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 93 R C 1.923 178.300 176.300 0.129 0.000 1.134 93 R CA 2.445 58.596 56.100 0.085 0.000 0.917 93 R CB -0.952 29.381 30.300 0.055 0.000 0.832 93 R HN 0.399 nan 8.270 nan 0.000 0.430 94 R N -0.416 120.122 120.500 0.063 0.000 2.185 94 R HA -0.118 4.222 4.340 -0.000 0.000 0.247 94 R C 2.089 178.394 176.300 0.007 0.000 1.159 94 R CA 1.568 57.691 56.100 0.038 0.000 0.988 94 R CB -0.456 29.851 30.300 0.013 0.000 0.871 94 R HN 0.170 nan 8.270 nan 0.000 0.458 95 V N -1.113 118.782 119.914 -0.032 0.000 2.871 95 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 95 V C 1.593 177.672 176.094 -0.026 0.000 1.082 95 V CA 1.046 63.286 62.300 -0.099 0.000 1.105 95 V CB -0.344 31.304 31.823 -0.292 0.000 0.713 95 V HN 0.452 nan 8.190 nan 0.000 0.473 96 W N 1.341 122.558 121.300 -0.139 0.000 2.501 96 W HA -0.019 4.641 4.660 -0.000 0.000 0.309 96 W C 2.307 178.780 176.519 -0.077 0.000 1.165 96 W CA 1.302 58.587 57.345 -0.100 0.000 1.381 96 W CB -0.110 29.303 29.460 -0.077 0.000 1.142 96 W HN 0.199 nan 8.180 nan 0.000 0.509 97 E N -0.131 120.102 120.200 0.055 0.000 2.147 97 E HA -0.345 4.005 4.350 -0.000 0.000 0.199 97 E C 1.311 177.768 176.600 -0.237 0.000 1.005 97 E CA 1.345 57.651 56.400 -0.156 0.000 0.810 97 E CB -0.414 29.306 29.700 0.034 0.000 0.736 97 E HN 0.325 nan 8.360 nan 0.000 0.460 98 Q N 0.412 120.122 119.800 -0.150 0.000 2.639 98 Q HA 0.116 4.456 4.340 -0.000 0.000 0.301 98 Q C -0.605 175.296 176.000 -0.165 0.000 1.029 98 Q CA -0.067 55.656 55.803 -0.134 0.000 0.936 98 Q CB 0.037 28.727 28.738 -0.080 0.000 1.354 98 Q HN 0.100 nan 8.270 nan 0.000 0.417 99 M N 1.023 120.467 119.600 -0.260 0.000 2.658 99 M HA 0.510 4.990 4.480 -0.000 0.000 0.295 99 M C -2.465 173.679 176.300 -0.259 0.000 1.248 99 M CA -2.224 52.930 55.300 -0.244 0.000 0.843 99 M CB 2.257 34.671 32.600 -0.311 0.000 1.749 99 M HN 0.050 nan 8.290 nan 0.000 0.464 100 P HA 0.022 nan 4.420 nan 0.000 0.276 100 P C -0.082 177.077 177.300 -0.236 0.000 1.243 100 P CA 0.197 63.196 63.100 -0.168 0.000 0.768 100 P CB 0.736 32.377 31.700 -0.098 0.000 0.856 101 D N 3.535 123.792 120.400 -0.238 0.000 2.242 101 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 101 D C -1.114 174.987 176.300 -0.331 0.000 1.012 101 D CA 1.533 55.367 54.000 -0.276 0.000 0.875 101 D CB -1.199 39.484 40.800 -0.195 0.000 0.922 101 D HN 0.346 nan 8.370 nan 0.000 0.448 102 P HA 0.075 nan 4.420 nan 0.000 0.249 102 P C -0.712 176.197 177.300 -0.653 0.000 1.737 102 P CA 0.354 63.195 63.100 -0.432 0.000 1.128 102 P CB -0.053 31.543 31.700 -0.174 0.000 1.942 103 K N 0.357 120.235 120.400 -0.870 0.000 2.409 103 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 103 K C -1.078 175.018 176.600 -0.840 0.000 1.036 103 K CA -1.003 54.916 56.287 -0.614 0.000 0.871 103 K CB 2.093 34.414 32.500 -0.297 0.000 1.374 103 K HN 0.109 nan 8.250 nan 0.000 0.459 104 W N -0.399 120.964 121.300 0.106 0.000 3.018 104 W HA 0.522 5.182 4.660 -0.000 0.000 0.352 104 W C -1.427 175.175 176.519 0.138 0.000 1.230 104 W CA -0.839 56.575 57.345 0.114 0.000 1.162 104 W CB 2.063 31.556 29.460 0.055 0.000 1.483 104 W HN 0.264 nan 8.180 nan 0.000 0.584 105 V N 2.713 122.816 119.914 0.315 0.000 2.668 105 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 105 V C -0.540 175.589 176.094 0.058 0.000 1.071 105 V CA -0.666 61.730 62.300 0.159 0.000 0.894 105 V CB 2.206 34.062 31.823 0.055 0.000 1.008 105 V HN 0.332 nan 8.190 nan 0.000 0.425 106 I N 3.764 124.360 120.570 0.043 0.000 2.406 106 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 106 I C 0.245 176.350 176.117 -0.021 0.000 0.999 106 I CA -0.382 60.913 61.300 -0.010 0.000 1.124 106 I CB 2.328 40.338 38.000 0.017 0.000 1.289 106 I HN 0.717 nan 8.210 nan 0.000 0.441 107 S N 6.649 122.309 115.700 -0.068 0.000 2.422 107 S HA 0.481 4.951 4.470 -0.000 0.000 0.298 107 S C -0.457 174.170 174.600 0.045 0.000 1.118 107 S CA -0.763 57.431 58.200 -0.009 0.000 1.083 107 S CB 1.164 64.364 63.200 -0.000 0.000 0.971 107 S HN 0.562 nan 8.310 nan 0.000 0.478 108 M N 5.375 124.997 119.600 0.037 0.000 2.146 108 M HA 0.524 5.004 4.480 -0.000 0.000 0.352 108 M C 0.786 177.113 176.300 0.045 0.000 1.343 108 M CA 1.320 56.642 55.300 0.037 0.000 1.115 108 M CB -0.410 32.199 32.600 0.016 0.000 1.657 108 M HN 1.292 nan 8.290 nan 0.000 0.471 109 G N 3.469 112.301 108.800 0.054 0.000 2.914 109 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.254 109 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.254 109 G C 0.466 175.405 174.900 0.064 0.000 1.449 109 G CA 0.002 45.133 45.100 0.051 0.000 0.925 109 G HN 1.443 nan 8.290 nan 0.000 0.555 110 A N -0.618 122.235 122.820 0.055 0.000 1.953 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.212 110 A C 2.892 180.524 177.584 0.080 0.000 1.250 110 A CA 3.854 55.926 52.037 0.059 0.000 0.726 110 A CB -1.417 17.612 19.000 0.047 0.000 0.837 110 A HN 1.975 nan 8.150 nan 0.000 0.481 111 C N -1.333 118.032 119.300 0.108 0.000 2.343 111 C HA -0.270 4.190 4.460 -0.000 0.000 0.264 111 C C 3.219 178.248 174.990 0.065 0.000 1.103 111 C CA 1.827 60.913 59.018 0.112 0.000 1.836 111 C CB -1.900 25.893 27.740 0.088 0.000 2.112 111 C HN 0.778 nan 8.230 nan 0.000 0.437 112 A N 0.004 122.854 122.820 0.051 0.000 1.832 112 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 112 A C 2.153 179.796 177.584 0.099 0.000 1.200 112 A CA 2.354 54.420 52.037 0.049 0.000 0.610 112 A CB -1.113 17.909 19.000 0.036 0.000 0.842 112 A HN 0.608 nan 8.150 nan 0.000 0.444 113 S N 0.321 116.107 115.700 0.144 0.000 2.482 113 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 113 S C 1.465 176.150 174.600 0.142 0.000 1.048 113 S CA 1.476 59.824 58.200 0.247 0.000 1.158 113 S CB -0.838 62.491 63.200 0.215 0.000 1.130 113 S HN 0.932 nan 8.310 nan 0.000 0.413 114 S N 0.372 116.110 115.700 0.064 0.000 2.730 114 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 114 S C 1.051 175.680 174.600 0.048 0.000 1.153 114 S CA -0.343 57.872 58.200 0.024 0.000 0.995 114 S CB 1.093 64.287 63.200 -0.011 0.000 1.058 114 S HN 0.490 nan 8.310 nan 0.000 0.552 115 G N -0.251 108.573 108.800 0.040 0.000 3.079 115 G HA2 0.404 4.364 3.960 -0.000 0.000 0.205 115 G HA3 0.404 4.364 3.960 -0.000 0.000 0.205 115 G C 1.029 175.993 174.900 0.107 0.000 1.203 115 G CA 0.101 45.240 45.100 0.065 0.000 0.929 115 G HN 1.553 nan 8.290 nan 0.000 0.498 116 G N 0.617 109.469 108.800 0.087 0.000 2.582 116 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 116 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 116 G C 1.035 175.900 174.900 -0.057 0.000 1.247 116 G CA 0.821 45.974 45.100 0.087 0.000 0.972 116 G HN 1.144 nan 8.290 nan 0.000 0.557 117 M N -1.075 118.340 119.600 -0.308 0.000 2.549 117 M HA 0.673 5.153 4.480 -0.000 0.000 0.273 117 M C -0.509 175.363 176.300 -0.713 0.000 1.213 117 M CA 0.105 55.097 55.300 -0.514 0.000 0.976 117 M CB 0.143 32.356 32.600 -0.645 0.000 1.457 117 M HN 0.245 nan 8.290 nan 0.000 0.485 118 F N 0.907 120.846 119.950 -0.019 0.000 2.443 118 F HA 0.449 4.976 4.527 -0.000 0.000 0.369 118 F C -0.683 175.105 175.800 -0.020 0.000 1.090 118 F CA -0.928 57.059 58.000 -0.022 0.000 1.129 118 F CB 0.441 39.416 39.000 -0.041 0.000 1.367 118 F HN 0.111 nan 8.300 nan 0.000 0.465 119 N N 4.809 123.573 118.700 0.106 0.000 2.469 119 N HA 0.335 5.075 4.740 -0.000 0.000 0.239 119 N C -0.921 174.652 175.510 0.105 0.000 1.053 119 N CA -0.344 52.754 53.050 0.080 0.000 0.937 119 N CB 0.347 38.859 38.487 0.043 0.000 1.163 119 N HN 0.600 nan 8.380 nan 0.000 0.509 120 N N 0.596 119.354 118.700 0.098 0.000 3.185 120 N HA -0.039 4.701 4.740 -0.000 0.000 0.238 120 N C 0.318 175.872 175.510 0.072 0.000 1.451 120 N CA -0.647 52.484 53.050 0.135 0.000 0.888 120 N CB 0.391 38.968 38.487 0.150 0.000 1.413 120 N HN 0.243 nan 8.380 nan 0.000 0.511 121 Y N -1.018 119.298 120.300 0.026 0.000 2.241 121 Y HA 0.004 4.554 4.550 -0.000 0.000 0.286 121 Y C 2.158 178.064 175.900 0.009 0.000 1.166 121 Y CA 1.637 59.747 58.100 0.015 0.000 1.203 121 Y CB -1.276 37.191 38.460 0.011 0.000 0.977 121 Y HN 0.672 nan 8.280 nan 0.000 0.529 122 A N 1.306 123.519 122.820 -1.011 0.000 1.898 122 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 122 A C 1.180 178.565 177.584 -0.333 0.000 1.181 122 A CA 1.217 52.794 52.037 -0.767 0.000 0.620 122 A CB -0.645 17.828 19.000 -0.878 0.000 0.819 122 A HN 0.444 nan 8.150 nan 0.000 0.442 123 I N -0.323 120.112 120.570 -0.225 0.000 2.693 123 I HA 0.304 4.474 4.170 -0.000 0.000 0.303 123 I C -0.647 175.438 176.117 -0.054 0.000 1.025 123 I CA -1.133 60.090 61.300 -0.128 0.000 1.086 123 I CB 2.134 40.062 38.000 -0.119 0.000 1.268 123 I HN -0.121 nan 8.210 nan 0.000 0.440 124 V N 4.395 124.287 119.914 -0.037 0.000 2.686 124 V HA 0.020 4.140 4.120 -0.000 0.000 0.295 124 V C 0.977 177.077 176.094 0.011 0.000 1.055 124 V CA -0.395 61.899 62.300 -0.010 0.000 1.050 124 V CB 1.015 32.833 31.823 -0.008 0.000 0.984 124 V HN 0.742 nan 8.190 nan 0.000 0.482 125 Q N 2.079 121.890 119.800 0.018 0.000 2.297 125 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 125 Q C 0.609 176.630 176.000 0.036 0.000 0.962 125 Q CA 0.823 56.643 55.803 0.028 0.000 0.879 125 Q CB -0.107 28.645 28.738 0.023 0.000 0.947 125 Q HN 0.783 nan 8.270 nan 0.000 0.462 126 N N -0.958 117.765 118.700 0.039 0.000 2.839 126 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 126 N C 0.370 175.914 175.510 0.057 0.000 1.150 126 N CA -0.025 53.067 53.050 0.069 0.000 0.957 126 N CB 1.043 39.578 38.487 0.079 0.000 1.560 126 N HN -0.280 nan 8.380 nan 0.000 0.588 127 V N 2.075 122.022 119.914 0.056 0.000 2.511 127 V HA -0.255 3.865 4.120 -0.000 0.000 0.257 127 V C 1.679 177.756 176.094 -0.030 0.000 1.088 127 V CA 2.269 64.575 62.300 0.010 0.000 1.098 127 V CB -0.484 31.344 31.823 0.008 0.000 0.674 127 V HN 0.704 nan 8.190 nan 0.000 0.470 128 D N -0.307 120.104 120.400 0.017 0.000 2.403 128 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 128 D C 1.973 178.252 176.300 -0.035 0.000 0.995 128 D CA 0.918 54.910 54.000 -0.013 0.000 0.928 128 D CB -0.070 40.801 40.800 0.119 0.000 0.887 128 D HN 0.430 nan 8.370 nan 0.000 0.529 129 S N -1.298 114.385 115.700 -0.028 0.000 2.558 129 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 129 S C 1.642 176.201 174.600 -0.068 0.000 0.975 129 S CA 0.601 58.781 58.200 -0.032 0.000 0.912 129 S CB 0.555 63.749 63.200 -0.010 0.000 0.776 129 S HN 0.396 nan 8.310 nan 0.000 0.526 130 V N -1.680 118.163 119.914 -0.119 0.000 3.161 130 V HA 0.450 4.570 4.120 -0.000 0.000 0.221 130 V C 0.441 176.323 176.094 -0.355 0.000 1.296 130 V CA -0.019 62.180 62.300 -0.168 0.000 1.306 130 V CB -0.175 31.577 31.823 -0.118 0.000 1.171 130 V HN 0.200 nan 8.190 nan 0.000 0.513 131 V N -0.776 118.866 119.914 -0.453 0.000 2.384 131 V HA 0.725 4.845 4.120 -0.000 0.000 0.287 131 V C -2.931 172.826 176.094 -0.561 0.000 1.020 131 V CA -2.643 59.130 62.300 -0.877 0.000 0.850 131 V CB 0.645 31.870 31.823 -0.997 0.000 0.987 131 V HN 0.282 nan 8.190 nan 0.000 0.436 132 P HA 0.131 nan 4.420 nan 0.000 0.261 132 P C -0.320 176.885 177.300 -0.160 0.000 1.183 132 P CA 0.389 63.356 63.100 -0.222 0.000 0.761 132 P CB 0.671 32.307 31.700 -0.107 0.000 0.785 133 V N 4.133 123.951 119.914 -0.161 0.000 2.481 133 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 133 V C 0.964 176.953 176.094 -0.175 0.000 1.042 133 V CA 0.161 62.314 62.300 -0.245 0.000 0.928 133 V CB 1.573 33.047 31.823 -0.582 0.000 0.986 133 V HN 0.545 nan 8.190 nan 0.000 0.462 134 D N 1.876 122.220 120.400 -0.092 0.000 2.394 134 D HA 0.148 4.788 4.640 -0.000 0.000 0.226 134 D C -0.054 176.224 176.300 -0.036 0.000 0.990 134 D CA 1.027 55.040 54.000 0.022 0.000 0.902 134 D CB 1.409 42.334 40.800 0.209 0.000 1.038 134 D HN 0.348 nan 8.370 nan 0.000 0.499 135 V N 1.497 121.341 119.914 -0.118 0.000 2.612 135 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 135 V C -1.304 174.730 176.094 -0.100 0.000 1.059 135 V CA -0.888 61.380 62.300 -0.053 0.000 0.886 135 V CB 1.658 33.477 31.823 -0.007 0.000 1.007 135 V HN -0.041 nan 8.190 nan 0.000 0.426 136 Y N 2.870 123.198 120.300 0.046 0.000 2.334 136 Y HA 0.670 5.220 4.550 -0.000 0.000 0.328 136 Y C 0.197 176.125 175.900 0.046 0.000 1.130 136 Y CA -0.761 57.364 58.100 0.041 0.000 1.163 136 Y CB 1.967 40.447 38.460 0.033 0.000 1.207 136 Y HN 0.413 nan 8.280 nan 0.000 0.471 137 V N 6.035 126.064 119.914 0.192 0.000 2.409 137 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 137 V C -2.134 174.019 176.094 0.098 0.000 1.017 137 V CA -2.670 59.708 62.300 0.130 0.000 0.841 137 V CB 1.825 33.707 31.823 0.098 0.000 1.003 137 V HN 0.660 nan 8.190 nan 0.000 0.426 138 P HA 0.148 nan 4.420 nan 0.000 0.271 138 P C 0.366 177.677 177.300 0.019 0.000 1.601 138 P CA 0.527 63.649 63.100 0.037 0.000 0.856 138 P CB -0.227 31.484 31.700 0.018 0.000 1.820 139 G N -1.075 107.740 108.800 0.026 0.000 2.820 139 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 139 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 139 G C -1.157 173.752 174.900 0.016 0.000 1.323 139 G CA -0.593 44.515 45.100 0.013 0.000 1.055 139 G HN 0.333 nan 8.290 nan 0.000 0.520 140 C N 1.642 120.949 119.300 0.011 0.000 2.299 140 C HA 0.377 4.837 4.460 -0.000 0.000 0.344 140 C C -2.584 172.413 174.990 0.012 0.000 0.710 140 C CA -1.157 57.870 59.018 0.017 0.000 0.785 140 C CB -0.991 26.759 27.740 0.016 0.000 1.371 140 C HN 0.736 nan 8.230 nan 0.000 0.728 141 P HA 0.593 nan 4.420 nan 0.000 0.293 141 P C -2.899 174.404 177.300 0.004 0.000 1.291 141 P CA -1.154 61.952 63.100 0.009 0.000 0.867 141 P CB 1.592 33.295 31.700 0.005 0.000 1.074 142 P HA 0.147 nan 4.420 nan 0.000 0.271 142 P C 0.083 177.384 177.300 0.000 0.000 1.220 142 P CA -0.139 62.962 63.100 0.003 0.000 0.768 142 P CB 0.865 32.573 31.700 0.012 0.000 0.848 143 R N 4.089 124.585 120.500 -0.006 0.000 2.644 143 R HA -0.097 4.243 4.340 -0.000 0.000 0.265 143 R C -1.338 174.962 176.300 0.000 0.000 0.985 143 R CA -0.603 55.494 56.100 -0.006 0.000 1.097 143 R CB -0.729 29.564 30.300 -0.012 0.000 0.931 143 R HN 0.411 nan 8.270 nan 0.000 0.419 144 P HA -0.231 nan 4.420 nan 0.000 0.215 144 P C 0.524 177.831 177.300 0.012 0.000 1.163 144 P CA 1.476 64.578 63.100 0.004 0.000 0.894 144 P CB 0.179 31.879 31.700 0.000 0.000 0.791 145 E N -0.364 119.843 120.200 0.011 0.000 2.147 145 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 145 E C 2.063 178.687 176.600 0.040 0.000 1.005 145 E CA 1.705 58.118 56.400 0.023 0.000 0.810 145 E CB -1.240 28.466 29.700 0.010 0.000 0.736 145 E HN 0.219 nan 8.360 nan 0.000 0.460 146 A N 1.232 124.065 122.820 0.021 0.000 1.883 146 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 146 A C 2.118 179.752 177.584 0.082 0.000 1.186 146 A CA 1.379 53.432 52.037 0.028 0.000 0.624 146 A CB -0.653 18.351 19.000 0.006 0.000 0.822 146 A HN 0.312 nan 8.150 nan 0.000 0.444 147 L N -0.696 120.560 121.223 0.054 0.000 2.083 147 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 147 L C 2.278 179.179 176.870 0.052 0.000 1.083 147 L CA 1.987 56.857 54.840 0.050 0.000 0.752 147 L CB -0.886 41.188 42.059 0.023 0.000 0.899 147 L HN 0.330 nan 8.230 nan 0.000 0.433 148 I N -0.281 120.321 120.570 0.053 0.000 2.076 148 I HA -0.353 3.817 4.170 -0.000 0.000 0.237 148 I C 2.508 178.661 176.117 0.059 0.000 1.059 148 I CA 1.688 63.012 61.300 0.039 0.000 1.317 148 I CB -1.084 36.939 38.000 0.039 0.000 1.037 148 I HN 0.293 nan 8.210 nan 0.000 0.398 149 Y N 1.430 121.713 120.300 -0.027 0.000 2.283 149 Y HA -0.338 4.211 4.550 -0.000 0.000 0.285 149 Y C 2.287 178.168 175.900 -0.032 0.000 1.176 149 Y CA 1.416 59.498 58.100 -0.030 0.000 1.229 149 Y CB -0.446 38.001 38.460 -0.022 0.000 0.975 149 Y HN 0.177 nan 8.280 nan 0.000 0.537 150 A N -0.035 122.870 122.820 0.142 0.000 1.858 150 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 150 A C 2.371 179.918 177.584 -0.061 0.000 1.190 150 A CA 2.599 54.676 52.037 0.066 0.000 0.617 150 A CB -1.602 17.446 19.000 0.080 0.000 0.827 150 A HN 0.626 nan 8.150 nan 0.000 0.443 151 V N -2.403 117.471 119.914 -0.067 0.000 2.515 151 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 151 V C 2.264 178.251 176.094 -0.180 0.000 1.058 151 V CA 2.166 64.399 62.300 -0.112 0.000 1.064 151 V CB -1.027 30.744 31.823 -0.086 0.000 0.675 151 V HN 0.502 nan 8.190 nan 0.000 0.461 152 M N -0.285 119.190 119.600 -0.208 0.000 2.108 152 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 152 M C 2.449 178.563 176.300 -0.309 0.000 1.066 152 M CA 2.534 57.673 55.300 -0.268 0.000 1.107 152 M CB -0.510 31.899 32.600 -0.318 0.000 1.356 152 M HN 0.385 nan 8.290 nan 0.000 0.406 153 Q N 0.542 120.129 119.800 -0.355 0.000 2.084 153 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 153 Q C 1.856 177.731 176.000 -0.208 0.000 0.978 153 Q CA 1.372 57.003 55.803 -0.287 0.000 0.844 153 Q CB -0.407 28.187 28.738 -0.240 0.000 0.898 153 Q HN 0.446 nan 8.270 nan 0.000 0.426 154 L N 0.298 121.399 121.223 -0.203 0.000 2.017 154 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 154 L C 2.169 178.844 176.870 -0.325 0.000 1.073 154 L CA 2.039 56.737 54.840 -0.237 0.000 0.745 154 L CB -0.884 41.034 42.059 -0.236 0.000 0.894 154 L HN 0.324 nan 8.230 nan 0.000 0.432 155 Q N -0.226 119.390 119.800 -0.308 0.000 1.985 155 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 155 Q C 2.095 177.926 176.000 -0.282 0.000 0.996 155 Q CA 2.402 58.013 55.803 -0.321 0.000 0.851 155 Q CB -0.153 28.419 28.738 -0.277 0.000 0.921 155 Q HN 0.521 nan 8.270 nan 0.000 0.418 156 K N 0.118 120.374 120.400 -0.241 0.000 2.519 156 K HA -0.152 4.168 4.320 -0.000 0.000 0.196 156 K C 1.750 178.261 176.600 -0.147 0.000 1.041 156 K CA 0.753 56.924 56.287 -0.193 0.000 0.954 156 K CB 0.046 32.431 32.500 -0.192 0.000 0.774 156 K HN 0.126 nan 8.250 nan 0.000 0.480 157 K N 0.954 121.261 120.400 -0.155 0.000 2.262 157 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 157 K C 1.989 178.559 176.600 -0.051 0.000 1.058 157 K CA 0.543 56.782 56.287 -0.082 0.000 0.974 157 K CB 0.315 32.780 32.500 -0.058 0.000 0.910 157 K HN 0.031 nan 8.250 nan 0.000 0.484 158 V N -0.012 119.806 119.914 -0.161 0.000 2.568 158 V HA -0.229 3.890 4.120 -0.000 0.000 0.253 158 V C 1.947 178.039 176.094 -0.004 0.000 1.072 158 V CA 1.510 63.751 62.300 -0.099 0.000 1.084 158 V CB -0.725 30.833 31.823 -0.442 0.000 0.676 158 V HN 0.233 nan 8.190 nan 0.000 0.469 159 R N 1.062 121.530 120.500 -0.054 0.000 2.066 159 R HA 0.235 4.575 4.340 -0.000 0.000 0.232 159 R C 2.140 178.475 176.300 0.058 0.000 1.131 159 R CA 1.390 57.495 56.100 0.009 0.000 0.955 159 R CB -0.593 29.696 30.300 -0.019 0.000 0.851 159 R HN 0.755 nan 8.270 nan 0.000 0.432 160 G N -0.098 108.730 108.800 0.046 0.000 2.195 160 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.224 160 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.224 160 G C 0.625 175.582 174.900 0.095 0.000 0.990 160 G CA 0.153 45.307 45.100 0.089 0.000 0.639 160 G HN 0.356 nan 8.290 nan 0.000 0.514 161 Q N -0.003 119.823 119.800 0.044 0.000 2.515 161 Q HA 0.420 4.760 4.340 -0.000 0.000 0.212 161 Q C 1.092 177.024 176.000 -0.113 0.000 0.970 161 Q CA 0.894 56.708 55.803 0.018 0.000 0.941 161 Q CB 0.262 29.009 28.738 0.016 0.000 0.998 161 Q HN 0.967 nan 8.270 nan 0.000 0.518 162 A N 1.059 123.811 122.820 -0.115 0.000 2.763 162 A HA 0.422 4.742 4.320 -0.000 0.000 0.325 162 A C -1.120 176.381 177.584 -0.138 0.000 1.209 162 A CA -0.811 51.091 52.037 -0.225 0.000 0.764 162 A CB -0.088 18.817 19.000 -0.158 0.000 1.120 162 A HN 0.284 nan 8.150 nan 0.000 0.463 163 Y N -0.368 119.946 120.300 0.024 0.000 2.320 163 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 163 Y C 0.495 176.413 175.900 0.030 0.000 1.055 163 Y CA -1.125 56.994 58.100 0.032 0.000 1.143 163 Y CB 0.875 39.355 38.460 0.033 0.000 1.193 163 Y HN 0.476 nan 8.280 nan 0.000 0.477 164 N N 0.674 119.453 118.700 0.132 0.000 2.559 164 N HA -0.054 4.686 4.740 -0.000 0.000 0.247 164 N C 1.107 176.679 175.510 0.104 0.000 1.063 164 N CA 0.030 53.122 53.050 0.070 0.000 0.876 164 N CB 0.441 38.934 38.487 0.010 0.000 1.608 164 N HN 0.595 nan 8.380 nan 0.000 0.467 165 E N 1.968 122.229 120.200 0.102 0.000 2.040 165 E HA 0.060 4.410 4.350 -0.000 0.000 0.205 165 E C 1.268 177.917 176.600 0.081 0.000 0.936 165 E CA 0.585 57.033 56.400 0.081 0.000 0.900 165 E CB -0.299 29.439 29.700 0.063 0.000 0.889 165 E HN -0.007 nan 8.360 nan 0.000 0.503 166 R N -0.127 120.414 120.500 0.068 0.000 2.438 166 R HA -0.179 4.161 4.340 -0.000 0.000 0.227 166 R C 0.513 176.850 176.300 0.061 0.000 1.153 166 R CA 1.057 57.190 56.100 0.055 0.000 1.059 166 R CB -0.502 29.824 30.300 0.044 0.000 0.831 166 R HN 0.510 nan 8.270 nan 0.000 0.487 167 G N -0.267 108.590 108.800 0.094 0.000 2.144 167 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 167 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 167 G C -0.362 174.578 174.900 0.067 0.000 0.988 167 G CA -0.026 45.137 45.100 0.105 0.000 0.659 167 G HN 0.465 nan 8.290 nan 0.000 0.522 168 E N 0.167 120.421 120.200 0.090 0.000 2.319 168 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 168 E C 0.460 177.118 176.600 0.096 0.000 1.050 168 E CA -0.892 55.537 56.400 0.047 0.000 0.878 168 E CB 0.652 30.385 29.700 0.056 0.000 1.066 168 E HN 0.021 nan 8.360 nan 0.000 0.406 169 R N 2.201 122.700 120.500 -0.001 0.000 2.316 169 R HA 0.207 4.546 4.340 -0.000 0.000 0.314 169 R C -0.539 175.848 176.300 0.145 0.000 1.069 169 R CA -0.078 56.062 56.100 0.067 0.000 0.959 169 R CB -0.012 30.269 30.300 -0.032 0.000 0.987 169 R HN 0.443 nan 8.270 nan 0.000 0.446 170 L N 6.645 127.998 121.223 0.217 0.000 2.292 170 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 170 L C -1.499 175.452 176.870 0.135 0.000 1.065 170 L CA -1.781 53.152 54.840 0.155 0.000 0.806 170 L CB 1.487 43.633 42.059 0.145 0.000 1.175 170 L HN 0.358 nan 8.230 nan 0.000 0.431 171 P HA 0.165 nan 4.420 nan 0.000 0.272 171 P C -2.508 174.882 177.300 0.150 0.000 1.240 171 P CA -1.225 61.947 63.100 0.120 0.000 0.791 171 P CB 0.445 32.207 31.700 0.103 0.000 0.978 172 P HA -0.004 nan 4.420 nan 0.000 0.228 172 P C 0.583 178.144 177.300 0.435 0.000 1.166 172 P CA 0.475 63.734 63.100 0.264 0.000 0.812 172 P CB 0.120 31.969 31.700 0.248 0.000 0.857 173 V N -3.579 116.479 119.914 0.242 0.000 3.420 173 V HA 0.880 5.000 4.120 -0.000 0.000 0.295 173 V C -0.447 175.700 176.094 0.087 0.000 1.201 173 V CA -1.289 61.065 62.300 0.091 0.000 0.995 173 V CB 0.641 32.405 31.823 -0.098 0.000 1.244 173 V HN -0.095 nan 8.190 nan 0.000 0.466 174 A N 0.084 122.912 122.820 0.014 0.000 2.646 174 A HA 1.013 5.333 4.320 -0.000 0.000 0.312 174 A C -0.022 177.607 177.584 0.076 0.000 1.245 174 A CA 0.205 52.281 52.037 0.065 0.000 0.755 174 A CB -0.045 19.003 19.000 0.081 0.000 1.132 174 A HN 2.777 nan 8.150 nan 0.000 0.458 175 A N 0.000 122.858 122.820 0.063 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.078 52.037 0.068 0.000 0.836 175 A CB 0.000 19.063 19.000 0.105 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486