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 2hzs_1_G DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIKNLPA DATA SEQUENCE DVSKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSLXX XXXNEICDLA DATA SEQUENCE YQYVRALE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.762 174.900 -0.229 0.000 0.946 2 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 3 K N -0.162 120.007 120.400 -0.384 0.000 2.395 3 K HA 0.894 5.214 4.320 -0.000 0.000 0.247 3 K C -0.265 175.976 176.600 -0.598 0.000 0.973 3 K CA -0.705 55.186 56.287 -0.660 0.000 0.828 3 K CB 1.913 33.653 32.500 -1.267 0.000 1.272 3 K HN 1.120 nan 8.250 nan 0.000 0.439 4 S N -0.929 114.562 115.700 -0.348 0.000 2.638 4 S HA 0.918 5.387 4.470 -0.000 0.000 0.274 4 S C -1.368 173.391 174.600 0.265 0.000 1.157 4 S CA -0.852 57.391 58.200 0.072 0.000 0.826 4 S CB 2.237 65.460 63.200 0.038 0.000 1.139 4 S HN 0.723 nan 8.310 nan 0.000 0.474 5 A N 0.521 123.503 122.820 0.270 0.000 2.566 5 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 5 A C -1.571 176.029 177.584 0.027 0.000 1.059 5 A CA -0.701 51.433 52.037 0.162 0.000 0.691 5 A CB 1.465 20.574 19.000 0.181 0.000 1.282 5 A HN 1.269 nan 8.150 nan 0.000 0.401 6 V N 2.255 122.138 119.914 -0.051 0.000 2.487 6 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 6 V C -0.943 175.083 176.094 -0.112 0.000 1.028 6 V CA -0.281 61.920 62.300 -0.164 0.000 0.860 6 V CB 1.345 32.944 31.823 -0.373 0.000 0.991 6 V HN 0.683 nan 8.190 nan 0.000 0.427 7 I N 5.501 126.013 120.570 -0.097 0.000 2.406 7 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 7 I C -0.785 175.341 176.117 0.015 0.000 0.999 7 I CA -0.243 61.012 61.300 -0.076 0.000 1.124 7 I CB 1.553 39.442 38.000 -0.185 0.000 1.289 7 I HN 0.536 nan 8.210 nan 0.000 0.441 8 F N 7.729 127.605 119.950 -0.123 0.000 2.375 8 F HA 0.546 5.073 4.527 -0.000 0.000 0.361 8 F C -0.501 175.270 175.800 -0.048 0.000 1.117 8 F CA -1.204 56.731 58.000 -0.110 0.000 1.037 8 F CB 1.081 39.996 39.000 -0.143 0.000 1.192 8 F HN 0.094 nan 8.300 nan 0.000 0.452 9 V N 7.658 127.299 119.914 -0.456 0.000 2.338 9 V HA 0.072 4.192 4.120 -0.000 0.000 0.255 9 V C 1.077 176.692 176.094 -0.798 0.000 1.082 9 V CA -0.069 61.972 62.300 -0.431 0.000 0.951 9 V CB 0.372 32.090 31.823 -0.175 0.000 1.102 9 V HN 0.862 nan 8.190 nan 0.000 0.489 10 E N 4.666 124.352 120.200 -0.856 0.000 2.007 10 E HA -0.131 4.218 4.350 -0.000 0.000 0.194 10 E C 1.140 177.537 176.600 -0.338 0.000 0.999 10 E CA 1.301 57.265 56.400 -0.726 0.000 0.811 10 E CB 0.181 29.639 29.700 -0.403 0.000 0.762 10 E HN 0.494 nan 8.360 nan 0.000 0.450 11 R N 0.851 121.234 120.500 -0.194 0.000 2.309 11 R HA 0.507 4.847 4.340 -0.000 0.000 0.331 11 R C -0.616 175.662 176.300 -0.037 0.000 1.116 11 R CA 0.456 56.505 56.100 -0.084 0.000 0.970 11 R CB 0.168 30.433 30.300 -0.057 0.000 1.024 11 R HN 0.264 nan 8.270 nan 0.000 0.472 12 A N 1.344 124.184 122.820 0.033 0.000 2.483 12 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 12 A C -0.669 177.077 177.584 0.270 0.000 1.077 12 A CA -0.635 51.471 52.037 0.116 0.000 0.633 12 A CB 1.546 20.610 19.000 0.106 0.000 1.318 12 A HN 0.536 nan 8.150 nan 0.000 0.455 13 T N -2.634 111.994 114.554 0.123 0.000 2.883 13 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 13 T C -2.578 171.805 174.700 -0.527 0.000 1.117 13 T CA -1.607 60.383 62.100 -0.183 0.000 1.006 13 T CB 1.575 70.366 68.868 -0.129 0.000 1.191 13 T HN 0.176 nan 8.240 nan 0.000 0.508 14 P HA -0.088 nan 4.420 nan 0.000 0.219 14 P C 1.372 178.531 177.300 -0.235 0.000 1.144 14 P CA 1.519 64.225 63.100 -0.657 0.000 0.806 14 P CB -0.173 31.266 31.700 -0.435 0.000 0.771 15 A N -1.474 121.240 122.820 -0.175 0.000 1.975 15 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 15 A C 2.115 179.675 177.584 -0.039 0.000 1.170 15 A CA 1.665 53.655 52.037 -0.079 0.000 0.656 15 A CB -1.637 17.326 19.000 -0.063 0.000 0.821 15 A HN 0.127 nan 8.150 nan 0.000 0.449 16 T N 0.739 115.274 114.554 -0.031 0.000 2.721 16 T HA -0.243 4.106 4.350 -0.000 0.000 0.268 16 T C 1.781 176.494 174.700 0.022 0.000 1.038 16 T CA 1.546 63.651 62.100 0.008 0.000 1.145 16 T CB -0.549 68.341 68.868 0.038 0.000 0.858 16 T HN 0.439 nan 8.240 nan 0.000 0.459 17 L N 0.597 121.841 121.223 0.033 0.000 1.971 17 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 17 L C 2.591 179.480 176.870 0.031 0.000 1.072 17 L CA 1.863 56.734 54.840 0.051 0.000 0.758 17 L CB -0.819 41.284 42.059 0.072 0.000 0.889 17 L HN 0.270 nan 8.230 nan 0.000 0.433 18 T N -0.548 114.017 114.554 0.017 0.000 2.746 18 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 18 T C 1.594 176.295 174.700 0.002 0.000 1.039 18 T CA 1.655 63.761 62.100 0.009 0.000 1.142 18 T CB -0.299 68.571 68.868 0.002 0.000 0.866 18 T HN 0.469 nan 8.240 nan 0.000 0.444 19 E N 0.628 120.829 120.200 0.002 0.000 2.097 19 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 19 E C 2.087 178.686 176.600 -0.001 0.000 1.000 19 E CA 0.960 57.361 56.400 0.001 0.000 0.804 19 E CB -0.258 29.445 29.700 0.005 0.000 0.740 19 E HN 0.246 nan 8.360 nan 0.000 0.454 20 L N 1.402 122.625 121.223 0.001 0.000 2.179 20 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 20 L C 2.146 178.995 176.870 -0.035 0.000 1.096 20 L CA 1.599 56.433 54.840 -0.009 0.000 0.779 20 L CB -0.186 41.872 42.059 -0.000 0.000 0.922 20 L HN -0.104 nan 8.230 nan 0.000 0.443 21 K N -0.673 119.718 120.400 -0.015 0.000 2.097 21 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 21 K C 1.385 177.962 176.600 -0.039 0.000 1.049 21 K CA 1.811 58.088 56.287 -0.018 0.000 0.933 21 K CB -0.079 32.425 32.500 0.006 0.000 0.717 21 K HN 0.416 nan 8.250 nan 0.000 0.442 22 D N 0.222 120.601 120.400 -0.034 0.000 2.213 22 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 22 D C 1.639 177.901 176.300 -0.063 0.000 0.961 22 D CA 0.954 54.931 54.000 -0.037 0.000 0.853 22 D CB -0.022 40.767 40.800 -0.019 0.000 0.967 22 D HN 0.313 nan 8.370 nan 0.000 0.496 23 A N 0.488 123.261 122.820 -0.077 0.000 2.259 23 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 23 A C 1.824 179.216 177.584 -0.320 0.000 1.178 23 A CA 0.661 52.632 52.037 -0.110 0.000 0.734 23 A CB -0.472 18.506 19.000 -0.036 0.000 0.774 23 A HN 0.218 nan 8.150 nan 0.000 0.481 24 L N -1.526 119.534 121.223 -0.271 0.000 2.959 24 L HA 0.136 4.475 4.340 -0.000 0.000 0.259 24 L C 2.092 178.881 176.870 -0.136 0.000 1.185 24 L CA 0.398 55.063 54.840 -0.292 0.000 0.998 24 L CB 0.129 42.041 42.059 -0.246 0.000 1.337 24 L HN 0.360 nan 8.230 nan 0.000 0.555 25 S N 1.248 116.892 115.700 -0.094 0.000 2.368 25 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 25 S C 1.343 175.921 174.600 -0.038 0.000 1.044 25 S CA 1.924 60.094 58.200 -0.049 0.000 1.062 25 S CB -0.258 62.923 63.200 -0.032 0.000 0.931 25 S HN 0.653 nan 8.310 nan 0.000 0.440 26 N N -0.484 118.194 118.700 -0.036 0.000 2.484 26 N HA 0.183 4.923 4.740 -0.000 0.000 0.245 26 N C -0.044 175.455 175.510 -0.018 0.000 1.184 26 N CA 0.079 53.119 53.050 -0.017 0.000 0.884 26 N CB 0.018 38.504 38.487 -0.002 0.000 1.182 26 N HN 0.257 nan 8.380 nan 0.000 0.493 27 S N -0.625 115.053 115.700 -0.036 0.000 2.617 27 S HA 0.251 4.721 4.470 -0.000 0.000 0.278 27 S C 0.448 175.033 174.600 -0.025 0.000 1.082 27 S CA -0.464 57.718 58.200 -0.030 0.000 1.228 27 S CB 0.781 63.944 63.200 -0.061 0.000 1.130 27 S HN 0.208 nan 8.310 nan 0.000 0.621 28 I N 1.899 122.453 120.570 -0.027 0.000 3.004 28 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 28 I C 0.904 177.017 176.117 -0.006 0.000 1.144 28 I CA 0.121 61.411 61.300 -0.016 0.000 1.353 28 I CB 0.891 38.882 38.000 -0.016 0.000 1.417 28 I HN 0.178 nan 8.210 nan 0.000 0.602 29 L N 2.800 124.022 121.223 -0.000 0.000 2.603 29 L HA 0.223 4.563 4.340 -0.000 0.000 0.189 29 L C 0.352 177.226 176.870 0.007 0.000 1.082 29 L CA 0.676 55.518 54.840 0.003 0.000 0.921 29 L CB 0.268 42.330 42.059 0.005 0.000 1.694 29 L HN 0.832 nan 8.230 nan 0.000 0.491 30 S N -1.506 114.200 115.700 0.009 0.000 2.656 30 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 30 S C -1.322 173.290 174.600 0.019 0.000 1.168 30 S CA -0.521 57.687 58.200 0.014 0.000 0.817 30 S CB 1.802 65.010 63.200 0.015 0.000 1.146 30 S HN -0.030 nan 8.310 nan 0.000 0.475 31 V N 1.393 121.322 119.914 0.025 0.000 2.482 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 31 V C 0.249 176.368 176.094 0.042 0.000 1.026 31 V CA -0.633 61.688 62.300 0.036 0.000 0.856 31 V CB 1.373 33.219 31.823 0.038 0.000 1.001 31 V HN 0.951 nan 8.190 nan 0.000 0.424 32 R N 2.045 122.574 120.500 0.049 0.000 2.517 32 R HA 0.320 4.660 4.340 -0.000 0.000 0.250 32 R C -0.198 176.148 176.300 0.077 0.000 1.213 32 R CA -0.781 55.353 56.100 0.057 0.000 1.146 32 R CB 0.581 30.913 30.300 0.053 0.000 1.279 32 R HN 0.700 nan 8.270 nan 0.000 0.597 33 D N 1.567 122.021 120.400 0.089 0.000 2.449 33 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 33 D C -2.086 174.287 176.300 0.122 0.000 1.149 33 D CA -0.435 53.620 54.000 0.093 0.000 0.878 33 D CB 0.478 41.338 40.800 0.099 0.000 1.198 33 D HN 0.298 nan 8.370 nan 0.000 0.446 34 P HA 0.066 nan 4.420 nan 0.000 0.269 34 P C -0.268 177.151 177.300 0.198 0.000 1.215 34 P CA -0.249 62.945 63.100 0.157 0.000 0.780 34 P CB 0.405 32.141 31.700 0.059 0.000 0.898 35 W N 0.384 121.669 121.300 -0.026 0.000 2.894 35 W HA 0.799 5.459 4.660 -0.000 0.000 0.345 35 W C -1.099 175.457 176.519 0.062 0.000 1.152 35 W CA -1.122 56.191 57.345 -0.052 0.000 1.089 35 W CB 0.529 29.892 29.460 -0.162 0.000 1.454 35 W HN 0.277 nan 8.180 nan 0.000 0.589 36 S N 0.818 116.607 115.700 0.148 0.000 2.618 36 S HA 0.819 5.289 4.470 -0.000 0.000 0.277 36 S C -1.556 173.221 174.600 0.295 0.000 1.138 36 S CA -0.797 57.421 58.200 0.029 0.000 0.844 36 S CB 1.597 64.854 63.200 0.094 0.000 1.127 36 S HN 0.579 nan 8.310 nan 0.000 0.474 37 I N 1.919 122.584 120.570 0.158 0.000 2.753 37 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 37 I C -2.118 174.003 176.117 0.007 0.000 1.425 37 I CA -0.488 60.844 61.300 0.054 0.000 1.039 37 I CB 1.990 40.046 38.000 0.093 0.000 1.349 37 I HN 0.607 nan 8.210 nan 0.000 0.430 38 D N 7.021 127.360 120.400 -0.102 0.000 2.256 38 D HA 0.398 5.038 4.640 -0.000 0.000 0.246 38 D C -1.376 174.884 176.300 -0.067 0.000 1.042 38 D CA 0.113 54.095 54.000 -0.031 0.000 0.841 38 D CB 2.542 43.334 40.800 -0.014 0.000 1.223 38 D HN 0.304 nan 8.370 nan 0.000 0.470 39 F N 2.192 122.072 119.950 -0.117 0.000 2.500 39 F HA 0.364 4.891 4.527 -0.000 0.000 0.349 39 F C -0.246 175.518 175.800 -0.059 0.000 1.127 39 F CA -0.637 57.300 58.000 -0.104 0.000 0.998 39 F CB 0.847 39.793 39.000 -0.089 0.000 1.237 39 F HN 0.041 nan 8.300 nan 0.000 0.439 40 R N 2.808 123.105 120.500 -0.338 0.000 2.604 40 R HA 0.645 4.985 4.340 -0.000 0.000 0.287 40 R C -0.876 175.246 176.300 -0.296 0.000 0.970 40 R CA -0.710 55.234 56.100 -0.260 0.000 0.946 40 R CB 2.079 32.214 30.300 -0.275 0.000 1.127 40 R HN 0.533 nan 8.270 nan 0.000 0.473 41 T N 2.644 117.052 114.554 -0.243 0.000 2.812 41 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 41 T C -1.360 173.155 174.700 -0.308 0.000 0.990 41 T CA -0.472 61.518 62.100 -0.184 0.000 0.960 41 T CB 0.521 69.421 68.868 0.053 0.000 0.948 41 T HN 0.295 nan 8.240 nan 0.000 0.438 42 Y N 1.583 121.788 120.300 -0.158 0.000 2.446 42 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 42 Y C 0.578 176.539 175.900 0.103 0.000 1.055 42 Y CA -1.109 56.998 58.100 0.012 0.000 1.101 42 Y CB 1.556 40.031 38.460 0.025 0.000 1.221 42 Y HN 0.349 nan 8.280 nan 0.000 0.460 43 R N 2.057 122.746 120.500 0.315 0.000 2.437 43 R HA 0.511 4.851 4.340 -0.000 0.000 0.310 43 R C -1.283 175.078 176.300 0.103 0.000 0.955 43 R CA -0.611 55.600 56.100 0.184 0.000 0.851 43 R CB 1.104 31.448 30.300 0.074 0.000 1.161 43 R HN 0.897 nan 8.270 nan 0.000 0.446 44 C N 2.963 122.205 119.300 -0.097 0.000 2.632 44 C HA 0.170 4.629 4.460 -0.000 0.000 0.415 44 C C 1.258 176.055 174.990 -0.321 0.000 1.332 44 C CA -0.050 58.624 59.018 -0.574 0.000 1.874 44 C CB 0.294 27.627 27.740 -0.679 0.000 2.596 44 C HN 0.940 nan 8.230 nan 0.000 0.590 45 S N 4.871 120.366 115.700 -0.342 0.000 2.575 45 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 45 S C 0.620 175.111 174.600 -0.182 0.000 0.966 45 S CA -0.172 57.911 58.200 -0.196 0.000 0.911 45 S CB -0.310 62.799 63.200 -0.151 0.000 0.780 45 S HN 0.687 nan 8.310 nan 0.000 0.514 46 I N 2.353 122.780 120.570 -0.239 0.000 2.692 46 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 46 I C 1.032 177.080 176.117 -0.116 0.000 1.159 46 I CA 0.409 61.603 61.300 -0.176 0.000 1.423 46 I CB 0.908 38.788 38.000 -0.199 0.000 1.380 46 I HN 0.027 nan 8.210 nan 0.000 0.580 47 K N 3.597 123.948 120.400 -0.082 0.000 2.287 47 K HA 0.086 4.405 4.320 -0.000 0.000 0.199 47 K C 1.213 177.787 176.600 -0.044 0.000 1.061 47 K CA 0.637 56.890 56.287 -0.057 0.000 0.976 47 K CB -0.076 32.397 32.500 -0.045 0.000 0.898 47 K HN 0.460 nan 8.250 nan 0.000 0.492 48 N N 0.965 119.639 118.700 -0.044 0.000 2.571 48 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 48 N C -0.383 175.109 175.510 -0.031 0.000 1.154 48 N CA 0.118 53.148 53.050 -0.032 0.000 0.907 48 N CB -0.019 38.450 38.487 -0.029 0.000 0.977 48 N HN 0.042 nan 8.380 nan 0.000 0.449 49 L N 2.019 123.216 121.223 -0.042 0.000 2.747 49 L HA -0.039 4.301 4.340 -0.000 0.000 0.286 49 L C -1.662 175.199 176.870 -0.015 0.000 1.216 49 L CA -0.495 54.323 54.840 -0.037 0.000 0.930 49 L CB 0.105 42.134 42.059 -0.050 0.000 1.216 49 L HN 0.025 nan 8.230 nan 0.000 0.486 50 P HA -0.057 nan 4.420 nan 0.000 0.267 50 P C 0.190 177.496 177.300 0.011 0.000 1.195 50 P CA 0.176 63.279 63.100 0.005 0.000 0.773 50 P CB 0.677 32.383 31.700 0.011 0.000 0.837 51 A N 1.790 124.618 122.820 0.012 0.000 2.014 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 51 A C 1.845 179.444 177.584 0.025 0.000 1.163 51 A CA 1.636 53.683 52.037 0.017 0.000 0.652 51 A CB -0.783 18.226 19.000 0.014 0.000 0.808 51 A HN 0.492 nan 8.150 nan 0.000 0.449 52 D N -0.394 120.022 120.400 0.026 0.000 2.137 52 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 52 D C 0.522 176.848 176.300 0.043 0.000 0.970 52 D CA 0.538 54.557 54.000 0.033 0.000 0.837 52 D CB -0.115 40.703 40.800 0.030 0.000 0.981 52 D HN 0.108 nan 8.370 nan 0.000 0.475 53 V N 1.721 121.660 119.914 0.042 0.000 2.434 53 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 53 V C 0.822 176.954 176.094 0.064 0.000 1.005 53 V CA -0.187 62.146 62.300 0.055 0.000 1.089 53 V CB 0.373 32.225 31.823 0.048 0.000 0.978 53 V HN 0.082 nan 8.190 nan 0.000 0.474 54 S N 4.905 120.657 115.700 0.087 0.000 2.566 54 S HA 0.073 4.543 4.470 -0.000 0.000 0.280 54 S C 1.185 175.846 174.600 0.101 0.000 1.343 54 S CA -0.370 57.890 58.200 0.100 0.000 1.036 54 S CB 0.368 63.648 63.200 0.133 0.000 0.866 54 S HN 0.803 nan 8.310 nan 0.000 0.526 55 K N 3.396 123.848 120.400 0.085 0.000 2.372 55 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 55 K C -0.213 176.464 176.600 0.128 0.000 1.022 55 K CA 0.096 56.425 56.287 0.069 0.000 1.125 55 K CB -0.306 32.204 32.500 0.016 0.000 0.855 55 K HN 0.472 nan 8.250 nan 0.000 0.524 56 L N 1.462 122.756 121.223 0.119 0.000 2.329 56 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 56 L C -0.584 176.241 176.870 -0.075 0.000 1.014 56 L CA -0.761 54.085 54.840 0.010 0.000 0.814 56 L CB 1.878 43.886 42.059 -0.084 0.000 1.257 56 L HN 0.015 nan 8.230 nan 0.000 0.424 57 M N 2.784 122.256 119.600 -0.212 0.000 2.327 57 M HA 0.486 4.966 4.480 -0.000 0.000 0.298 57 M C -1.877 174.147 176.300 -0.461 0.000 1.065 57 M CA -0.376 54.743 55.300 -0.302 0.000 0.916 57 M CB 1.967 34.283 32.600 -0.474 0.000 1.630 57 M HN 0.344 nan 8.290 nan 0.000 0.442 58 Y N 1.421 121.692 120.300 -0.048 0.000 2.420 58 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 58 Y C 0.096 175.860 175.900 -0.227 0.000 1.094 58 Y CA -0.545 57.454 58.100 -0.168 0.000 1.126 58 Y CB 2.080 40.420 38.460 -0.200 0.000 1.217 58 Y HN 0.638 nan 8.280 nan 0.000 0.462 59 S N 3.177 118.765 115.700 -0.186 0.000 2.707 59 S HA 0.618 5.087 4.470 -0.000 0.000 0.312 59 S C -1.376 173.015 174.600 -0.349 0.000 1.116 59 S CA -0.515 57.578 58.200 -0.178 0.000 1.078 59 S CB -0.288 62.923 63.200 0.019 0.000 0.997 59 S HN 0.472 nan 8.310 nan 0.000 0.477 60 I N 4.554 124.927 120.570 -0.330 0.000 2.328 60 I HA 0.318 4.487 4.170 -0.000 0.000 0.287 60 I C 0.287 176.100 176.117 -0.508 0.000 1.012 60 I CA 0.041 61.054 61.300 -0.478 0.000 1.195 60 I CB 1.688 39.388 38.000 -0.500 0.000 1.350 60 I HN 0.439 nan 8.210 nan 0.000 0.464 61 T N 6.632 120.879 114.554 -0.511 0.000 2.749 61 T HA 0.532 4.881 4.350 -0.000 0.000 0.287 61 T C -0.326 173.990 174.700 -0.640 0.000 0.970 61 T CA -0.236 61.596 62.100 -0.447 0.000 0.980 61 T CB 0.117 68.800 68.868 -0.308 0.000 0.924 61 T HN 0.041 nan 8.240 nan 0.000 0.456 62 F N 1.925 121.725 119.950 -0.249 0.000 2.399 62 F HA 0.336 4.863 4.527 -0.000 0.000 0.334 62 F C 1.546 177.285 175.800 -0.102 0.000 1.097 62 F CA -0.772 57.152 58.000 -0.125 0.000 1.076 62 F CB 0.971 39.879 39.000 -0.153 0.000 1.162 62 F HN 0.618 nan 8.300 nan 0.000 0.495 63 H N 0.764 120.159 119.070 0.542 0.000 2.528 63 H HA 0.115 4.671 4.556 -0.000 0.000 0.282 63 H C -0.145 175.425 175.328 0.404 0.000 1.097 63 H CA -0.135 56.127 56.048 0.358 0.000 1.121 63 H CB -0.331 29.553 29.762 0.203 0.000 1.590 63 H HN 0.524 nan 8.280 nan 0.000 0.553 64 H N 1.520 120.817 119.070 0.379 0.000 3.792 64 H HA 0.022 4.578 4.556 -0.000 0.000 0.229 64 H C 0.408 176.022 175.328 0.477 0.000 1.632 64 H CA 0.068 56.360 56.048 0.407 0.000 1.522 64 H CB -0.902 29.023 29.762 0.273 0.000 1.822 64 H HN 0.405 nan 8.280 nan 0.000 0.672 65 H N -1.315 117.893 119.070 0.231 0.000 4.218 65 H HA -0.216 4.340 4.556 -0.000 0.000 0.175 65 H C 1.151 176.564 175.328 0.142 0.000 0.884 65 H CA 1.395 57.535 56.048 0.153 0.000 1.231 65 H CB -1.116 28.713 29.762 0.113 0.000 1.025 65 H HN 0.698 nan 8.280 nan 0.000 0.371 66 G N -0.299 108.676 108.800 0.290 0.000 2.626 66 G HA2 0.494 4.454 3.960 -0.000 0.000 0.304 66 G HA3 0.494 4.454 3.960 -0.000 0.000 0.304 66 G C -0.540 174.470 174.900 0.183 0.000 1.385 66 G CA -0.996 44.219 45.100 0.191 0.000 0.957 66 G HN 0.192 nan 8.290 nan 0.000 0.504 67 R N 2.008 122.600 120.500 0.153 0.000 3.641 67 R HA 0.119 4.458 4.340 -0.000 0.000 0.189 67 R C 0.461 176.811 176.300 0.083 0.000 1.706 67 R CA 0.228 56.408 56.100 0.134 0.000 1.311 67 R CB -0.424 29.950 30.300 0.123 0.000 1.330 67 R HN 0.550 nan 8.270 nan 0.000 0.727 68 Q N 0.723 120.578 119.800 0.091 0.000 2.230 68 Q HA 0.290 4.630 4.340 -0.000 0.000 0.253 68 Q C -0.634 175.407 176.000 0.069 0.000 0.919 68 Q CA -0.363 55.486 55.803 0.076 0.000 0.908 68 Q CB 2.264 31.051 28.738 0.082 0.000 1.245 68 Q HN 0.293 nan 8.270 nan 0.000 0.437 69 T N 1.430 116.001 114.554 0.028 0.000 2.879 69 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 69 T C -0.684 174.010 174.700 -0.009 0.000 0.993 69 T CA -0.514 61.574 62.100 -0.020 0.000 0.975 69 T CB 1.296 70.129 68.868 -0.057 0.000 0.981 69 T HN 0.245 nan 8.240 nan 0.000 0.439 70 V N 4.592 124.505 119.914 -0.001 0.000 2.394 70 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 70 V C -0.203 175.863 176.094 -0.047 0.000 1.031 70 V CA -0.800 61.505 62.300 0.009 0.000 0.881 70 V CB 1.348 33.230 31.823 0.099 0.000 0.982 70 V HN 0.710 nan 8.190 nan 0.000 0.451 71 L N 5.908 127.091 121.223 -0.067 0.000 2.307 71 L HA 0.581 4.921 4.340 -0.000 0.000 0.282 71 L C -0.388 176.453 176.870 -0.048 0.000 1.051 71 L CA 0.099 54.876 54.840 -0.106 0.000 0.804 71 L CB 1.336 43.284 42.059 -0.184 0.000 1.197 71 L HN 0.475 nan 8.230 nan 0.000 0.431 72 I N 4.040 124.609 120.570 -0.002 0.000 2.478 72 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 72 I C -0.657 175.530 176.117 0.116 0.000 1.042 72 I CA -0.682 60.669 61.300 0.085 0.000 1.067 72 I CB 1.955 40.075 38.000 0.200 0.000 1.233 72 I HN 0.539 nan 8.210 nan 0.000 0.431 73 K N 6.047 126.493 120.400 0.075 0.000 2.550 73 K HA 0.233 4.552 4.320 -0.000 0.000 0.252 73 K C -1.168 175.484 176.600 0.086 0.000 0.943 73 K CA -0.449 55.892 56.287 0.089 0.000 0.806 73 K CB 1.485 33.993 32.500 0.013 0.000 1.289 73 K HN 0.574 nan 8.250 nan 0.000 0.435 74 D N 3.322 123.795 120.400 0.122 0.000 2.697 74 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 74 D C -0.699 175.631 176.300 0.050 0.000 1.167 74 D CA 1.482 55.538 54.000 0.094 0.000 0.656 74 D CB -1.009 39.834 40.800 0.072 0.000 1.025 74 D HN 0.905 nan 8.370 nan 0.000 0.419 75 N N -1.315 117.414 118.700 0.049 0.000 2.693 75 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 75 N C -1.014 174.413 175.510 -0.140 0.000 1.119 75 N CA 1.648 54.643 53.050 -0.091 0.000 0.717 75 N CB -0.506 37.938 38.487 -0.071 0.000 1.071 75 N HN 0.332 nan 8.380 nan 0.000 0.555 76 S N -1.027 114.628 115.700 -0.074 0.000 2.548 76 S HA 0.897 5.367 4.470 -0.000 0.000 0.286 76 S C -0.477 174.092 174.600 -0.052 0.000 1.098 76 S CA -0.252 57.906 58.200 -0.070 0.000 0.930 76 S CB 2.348 65.526 63.200 -0.038 0.000 1.070 76 S HN 0.396 nan 8.310 nan 0.000 0.480 77 A N 2.455 125.242 122.820 -0.055 0.000 2.435 77 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 77 A C -0.994 176.568 177.584 -0.037 0.000 1.064 77 A CA -0.638 51.379 52.037 -0.033 0.000 0.727 77 A CB 1.504 20.493 19.000 -0.018 0.000 1.284 77 A HN 0.809 nan 8.150 nan 0.000 0.415 78 M N 3.146 122.722 119.600 -0.040 0.000 2.197 78 M HA 0.511 4.991 4.480 -0.000 0.000 0.301 78 M C -1.881 174.397 176.300 -0.036 0.000 0.987 78 M CA -0.552 54.721 55.300 -0.045 0.000 0.921 78 M CB 1.451 34.010 32.600 -0.067 0.000 1.569 78 M HN 0.412 nan 8.290 nan 0.000 0.431 79 V N 4.340 124.239 119.914 -0.026 0.000 2.432 79 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 79 V C 0.374 176.456 176.094 -0.020 0.000 1.043 79 V CA -0.263 62.028 62.300 -0.015 0.000 0.925 79 V CB 1.212 33.027 31.823 -0.013 0.000 0.985 79 V HN 0.941 nan 8.190 nan 0.000 0.466 80 T N 0.868 115.412 114.554 -0.017 0.000 2.916 80 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 80 T C -0.469 174.229 174.700 -0.004 0.000 1.064 80 T CA -0.688 61.400 62.100 -0.019 0.000 1.011 80 T CB 2.189 71.034 68.868 -0.038 0.000 1.152 80 T HN 0.674 nan 8.240 nan 0.000 0.510 81 T N -0.872 113.681 114.554 -0.000 0.000 2.900 81 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 81 T C 0.151 174.860 174.700 0.014 0.000 1.142 81 T CA -0.098 62.011 62.100 0.014 0.000 1.007 81 T CB 1.335 70.215 68.868 0.020 0.000 1.156 81 T HN 1.110 nan 8.240 nan 0.000 0.490 82 A N 2.096 124.932 122.820 0.026 0.000 2.470 82 A HA 0.743 5.063 4.320 -0.000 0.000 0.251 82 A C 0.954 178.559 177.584 0.034 0.000 1.245 82 A CA 0.245 52.298 52.037 0.026 0.000 0.932 82 A CB -0.086 18.933 19.000 0.031 0.000 1.037 82 A HN 1.125 nan 8.150 nan 0.000 0.522 83 A N 0.194 123.038 122.820 0.040 0.000 2.302 83 A HA 0.616 4.936 4.320 -0.000 0.000 0.295 83 A C 1.347 178.951 177.584 0.034 0.000 1.235 83 A CA 0.234 52.297 52.037 0.044 0.000 0.876 83 A CB 0.278 19.311 19.000 0.056 0.000 1.133 83 A HN 1.021 nan 8.150 nan 0.000 0.533 84 A N 2.890 125.728 122.820 0.032 0.000 1.978 84 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 84 A C 2.238 179.838 177.584 0.028 0.000 1.170 84 A CA 2.106 54.159 52.037 0.027 0.000 0.636 84 A CB -0.580 18.435 19.000 0.025 0.000 0.810 84 A HN 1.593 nan 8.150 nan 0.000 0.448 85 A N -0.296 122.544 122.820 0.032 0.000 2.015 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 85 A C 1.394 178.994 177.584 0.028 0.000 1.163 85 A CA 1.598 53.654 52.037 0.032 0.000 0.646 85 A CB -0.321 18.701 19.000 0.038 0.000 0.806 85 A HN 0.422 nan 8.150 nan 0.000 0.448 86 D N -0.318 120.099 120.400 0.029 0.000 2.340 86 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 86 D C 0.201 176.511 176.300 0.018 0.000 1.039 86 D CA 0.075 54.089 54.000 0.022 0.000 0.866 86 D CB -0.072 40.742 40.800 0.024 0.000 0.913 86 D HN 0.457 nan 8.370 nan 0.000 0.523 87 I N 2.275 122.857 120.570 0.020 0.000 2.533 87 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 87 I C -1.972 174.157 176.117 0.021 0.000 1.109 87 I CA -1.644 59.667 61.300 0.019 0.000 1.412 87 I CB 0.288 38.301 38.000 0.021 0.000 1.396 87 I HN -0.372 nan 8.210 nan 0.000 0.543 88 P HA 0.015 nan 4.420 nan 0.000 0.260 88 P C -1.966 175.353 177.300 0.033 0.000 1.185 88 P CA -0.705 62.407 63.100 0.020 0.000 0.763 88 P CB 0.121 31.831 31.700 0.017 0.000 0.776 89 P HA -0.303 nan 4.420 nan 0.000 0.218 89 P C 1.244 178.594 177.300 0.083 0.000 1.154 89 P CA 2.089 65.217 63.100 0.047 0.000 0.872 89 P CB -0.180 31.534 31.700 0.024 0.000 0.790 90 A N -1.016 121.849 122.820 0.075 0.000 1.972 90 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 90 A C 2.168 179.831 177.584 0.133 0.000 1.169 90 A CA 1.336 53.447 52.037 0.124 0.000 0.635 90 A CB -1.548 17.502 19.000 0.084 0.000 0.810 90 A HN 0.146 nan 8.150 nan 0.000 0.446 91 L N -0.676 120.593 121.223 0.076 0.000 2.201 91 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 91 L C 2.345 179.241 176.870 0.042 0.000 1.105 91 L CA 0.647 55.516 54.840 0.048 0.000 0.775 91 L CB -0.333 41.742 42.059 0.027 0.000 0.913 91 L HN 0.255 nan 8.230 nan 0.000 0.440 92 V N -0.756 119.198 119.914 0.068 0.000 2.488 92 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 92 V C 2.161 178.298 176.094 0.072 0.000 1.046 92 V CA 1.399 63.734 62.300 0.058 0.000 1.053 92 V CB -0.464 31.399 31.823 0.068 0.000 0.679 92 V HN 0.340 nan 8.190 nan 0.000 0.458 93 F N 3.423 123.373 119.950 -0.000 0.000 2.134 93 F HA -0.191 4.335 4.527 -0.000 0.000 0.299 93 F C 2.180 177.980 175.800 -0.001 0.000 1.097 93 F CA 1.936 59.936 58.000 -0.001 0.000 1.264 93 F CB -0.415 38.584 39.000 -0.001 0.000 1.001 93 F HN 0.426 nan 8.300 nan 0.000 0.479 94 N N -0.151 118.357 118.700 -0.320 0.000 2.398 94 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 94 N C 1.561 176.927 175.510 -0.240 0.000 1.122 94 N CA 0.970 53.782 53.050 -0.396 0.000 0.866 94 N CB -0.237 38.173 38.487 -0.128 0.000 0.970 94 N HN 0.478 nan 8.380 nan 0.000 0.462 95 G N -0.294 108.401 108.800 -0.174 0.000 2.179 95 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 95 G C 1.008 175.871 174.900 -0.063 0.000 0.977 95 G CA 0.500 45.534 45.100 -0.110 0.000 0.641 95 G HN 0.376 nan 8.290 nan 0.000 0.533 96 S N -0.632 115.039 115.700 -0.048 0.000 2.383 96 S HA 0.139 4.609 4.470 -0.000 0.000 0.229 96 S C 1.468 176.056 174.600 -0.019 0.000 1.030 96 S CA 1.494 59.678 58.200 -0.027 0.000 1.002 96 S CB -0.003 63.189 63.200 -0.014 0.000 0.829 96 S HN 1.108 nan 8.310 nan 0.000 0.467 97 S N 0.160 115.851 115.700 -0.015 0.000 2.578 97 S HA 0.367 4.836 4.470 -0.000 0.000 0.301 97 S C 1.099 175.693 174.600 -0.011 0.000 1.091 97 S CA -0.266 57.929 58.200 -0.008 0.000 1.032 97 S CB 1.599 64.800 63.200 0.003 0.000 1.064 97 S HN 0.360 nan 8.310 nan 0.000 0.508 98 T N 0.292 114.842 114.554 -0.007 0.000 3.081 98 T HA 0.322 4.672 4.350 -0.000 0.000 0.255 98 T C 1.495 176.195 174.700 0.000 0.000 1.113 98 T CA 0.778 62.874 62.100 -0.007 0.000 1.082 98 T CB -0.342 68.523 68.868 -0.005 0.000 0.939 98 T HN 1.687 nan 8.240 nan 0.000 0.506 99 G N 0.641 109.445 108.800 0.006 0.000 2.199 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 99 G C 0.189 175.097 174.900 0.013 0.000 0.982 99 G CA -0.018 45.089 45.100 0.012 0.000 0.632 99 G HN 0.876 nan 8.290 nan 0.000 0.529 100 V N 2.897 122.816 119.914 0.009 0.000 2.313 100 V HA 0.417 4.537 4.120 -0.000 0.000 0.262 100 V C -1.209 174.890 176.094 0.009 0.000 1.011 100 V CA -0.859 61.447 62.300 0.011 0.000 0.858 100 V CB 1.099 32.928 31.823 0.009 0.000 1.104 100 V HN 0.375 nan 8.190 nan 0.000 0.456 101 P HA 0.573 nan 4.420 nan 0.000 0.278 101 P C -0.637 176.669 177.300 0.011 0.000 1.266 101 P CA -0.255 62.850 63.100 0.009 0.000 0.807 101 P CB 1.802 33.507 31.700 0.009 0.000 1.094 102 E N -1.236 118.969 120.200 0.008 0.000 2.446 102 E HA 0.441 4.791 4.350 -0.000 0.000 0.267 102 E C -0.873 175.731 176.600 0.007 0.000 0.955 102 E CA -1.069 55.337 56.400 0.012 0.000 0.842 102 E CB 0.617 30.323 29.700 0.010 0.000 1.504 102 E HN 0.224 nan 8.360 nan 0.000 0.438 103 S N -0.047 115.659 115.700 0.011 0.000 2.564 103 S HA 0.049 4.518 4.470 -0.000 0.000 0.278 103 S C 0.929 175.520 174.600 -0.015 0.000 1.333 103 S CA -0.490 57.712 58.200 0.004 0.000 1.048 103 S CB 0.397 63.608 63.200 0.017 0.000 0.900 103 S HN 0.590 nan 8.310 nan 0.000 0.505 104 I N 3.860 124.408 120.570 -0.037 0.000 2.454 104 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 104 I C 1.586 177.652 176.117 -0.085 0.000 1.156 104 I CA 1.763 63.018 61.300 -0.075 0.000 1.433 104 I CB -0.362 37.574 38.000 -0.107 0.000 1.082 104 I HN 0.707 nan 8.210 nan 0.000 0.432 105 D N -0.248 120.130 120.400 -0.036 0.000 2.144 105 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 105 D C 2.086 178.415 176.300 0.047 0.000 0.978 105 D CA 1.809 55.829 54.000 0.034 0.000 0.833 105 D CB -0.208 40.647 40.800 0.092 0.000 0.961 105 D HN 0.353 nan 8.370 nan 0.000 0.470 106 T N 1.584 116.154 114.554 0.027 0.000 2.708 106 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 106 T C 2.267 176.978 174.700 0.018 0.000 1.037 106 T CA 0.568 62.686 62.100 0.029 0.000 1.146 106 T CB -0.175 68.706 68.868 0.021 0.000 0.865 106 T HN 0.151 nan 8.240 nan 0.000 0.435 107 I N 0.702 121.268 120.570 -0.006 0.000 2.163 107 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 107 I C 2.334 178.440 176.117 -0.018 0.000 1.085 107 I CA 1.268 62.558 61.300 -0.016 0.000 1.347 107 I CB -0.441 37.537 38.000 -0.037 0.000 1.044 107 I HN 0.208 nan 8.210 nan 0.000 0.408 108 L N 0.416 121.604 121.223 -0.059 0.000 2.012 108 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 108 L C 2.839 179.745 176.870 0.060 0.000 1.073 108 L CA 1.987 56.779 54.840 -0.081 0.000 0.748 108 L CB -0.647 41.208 42.059 -0.341 0.000 0.891 108 L HN 0.388 nan 8.230 nan 0.000 0.431 109 S N -1.272 114.492 115.700 0.106 0.000 2.406 109 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 109 S C 1.991 176.640 174.600 0.082 0.000 1.020 109 S CA 1.006 59.285 58.200 0.132 0.000 0.965 109 S CB -0.241 63.035 63.200 0.126 0.000 0.798 109 S HN 0.518 nan 8.310 nan 0.000 0.488 110 S N 0.513 116.247 115.700 0.056 0.000 2.483 110 S HA 0.332 4.802 4.470 -0.000 0.000 0.221 110 S C 1.607 176.228 174.600 0.035 0.000 1.030 110 S CA -0.346 57.878 58.200 0.040 0.000 0.925 110 S CB -0.001 63.217 63.200 0.030 0.000 0.795 110 S HN 0.296 nan 8.310 nan 0.000 0.511 111 K N 0.819 121.239 120.400 0.034 0.000 2.399 111 K HA 0.454 4.774 4.320 -0.000 0.000 0.196 111 K C 0.832 177.457 176.600 0.042 0.000 1.103 111 K CA 0.299 56.603 56.287 0.029 0.000 0.986 111 K CB 0.294 32.804 32.500 0.018 0.000 0.952 111 K HN 0.383 nan 8.250 nan 0.000 0.541 112 L N 1.377 122.639 121.223 0.065 0.000 3.122 112 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 112 L C 1.407 178.358 176.870 0.135 0.000 1.222 112 L CA -0.002 54.902 54.840 0.107 0.000 1.028 112 L CB 0.407 42.565 42.059 0.165 0.000 1.386 112 L HN -0.056 nan 8.230 nan 0.000 0.578 113 S N 0.347 116.109 115.700 0.104 0.000 2.419 113 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 113 S C 1.763 176.404 174.600 0.070 0.000 1.019 113 S CA 1.519 59.786 58.200 0.112 0.000 0.982 113 S CB -0.530 62.721 63.200 0.085 0.000 0.789 113 S HN 0.694 nan 8.310 nan 0.000 0.490 114 N N 2.278 120.997 118.700 0.031 0.000 2.270 114 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 114 N C 1.671 177.141 175.510 -0.067 0.000 1.016 114 N CA 1.320 54.364 53.050 -0.011 0.000 0.870 114 N CB -0.519 37.959 38.487 -0.016 0.000 0.979 114 N HN 0.553 nan 8.380 nan 0.000 0.431 115 I N -1.757 118.757 120.570 -0.092 0.000 2.585 115 I HA 0.079 4.249 4.170 -0.000 0.000 0.254 115 I C 0.092 175.886 176.117 -0.539 0.000 1.129 115 I CA 0.351 61.462 61.300 -0.314 0.000 1.455 115 I CB -0.000 37.812 38.000 -0.312 0.000 1.111 115 I HN -0.017 nan 8.210 nan 0.000 0.433 116 W N 1.245 122.543 121.300 -0.003 0.000 2.600 116 W HA 0.577 5.236 4.660 -0.000 0.000 0.325 116 W C -0.644 175.951 176.519 0.127 0.000 1.034 116 W CA -0.452 56.914 57.345 0.035 0.000 1.226 116 W CB 1.058 30.474 29.460 -0.073 0.000 1.379 116 W HN -0.276 nan 8.180 nan 0.000 0.466 117 M N 2.567 122.376 119.600 0.348 0.000 2.243 117 M HA 0.260 4.740 4.480 -0.000 0.000 0.324 117 M C -0.136 176.286 176.300 0.203 0.000 1.031 117 M CA -0.872 54.568 55.300 0.233 0.000 0.949 117 M CB 1.961 34.622 32.600 0.101 0.000 1.615 117 M HN 0.408 nan 8.290 nan 0.000 0.430 118 Q N 3.067 122.905 119.800 0.063 0.000 2.281 118 Q HA 0.114 4.454 4.340 -0.000 0.000 0.267 118 Q C 0.435 176.350 176.000 -0.142 0.000 1.053 118 Q CA 0.085 55.724 55.803 -0.274 0.000 0.905 118 Q CB 0.802 29.343 28.738 -0.329 0.000 1.195 118 Q HN 0.636 nan 8.270 nan 0.000 0.398 119 R N 2.368 122.782 120.500 -0.143 0.000 2.064 119 R HA 0.072 4.412 4.340 -0.000 0.000 0.221 119 R C 0.409 176.678 176.300 -0.052 0.000 1.136 119 R CA 0.883 56.948 56.100 -0.058 0.000 0.980 119 R CB 0.035 30.323 30.300 -0.019 0.000 0.876 119 R HN 0.688 nan 8.270 nan 0.000 0.437 120 Q N -0.204 119.554 119.800 -0.069 0.000 2.456 120 Q HA 0.523 4.863 4.340 -0.000 0.000 0.283 120 Q C -1.756 174.220 176.000 -0.039 0.000 1.084 120 Q CA -0.582 55.209 55.803 -0.020 0.000 0.801 120 Q CB 2.245 31.009 28.738 0.044 0.000 1.434 120 Q HN 0.111 nan 8.270 nan 0.000 0.419 121 L N 4.067 125.290 121.223 0.000 0.000 2.518 121 L HA 0.483 4.823 4.340 -0.000 0.000 0.262 121 L C -1.750 175.154 176.870 0.056 0.000 0.982 121 L CA -0.620 54.225 54.840 0.009 0.000 0.873 121 L CB 1.320 43.366 42.059 -0.022 0.000 1.198 121 L HN 0.653 nan 8.230 nan 0.000 0.427 122 I N 4.499 125.131 120.570 0.104 0.000 2.392 122 I HA 0.382 4.552 4.170 -0.000 0.000 0.295 122 I C -0.233 175.939 176.117 0.093 0.000 0.985 122 I CA 0.001 61.350 61.300 0.081 0.000 1.221 122 I CB 1.604 39.618 38.000 0.023 0.000 1.366 122 I HN 0.411 nan 8.210 nan 0.000 0.467 123 K N 3.796 124.253 120.400 0.095 0.000 2.371 123 K HA 0.788 5.108 4.320 -0.000 0.000 0.251 123 K C -0.406 176.256 176.600 0.102 0.000 0.934 123 K CA -0.906 55.437 56.287 0.092 0.000 0.798 123 K CB 2.265 34.816 32.500 0.084 0.000 1.204 123 K HN 0.770 nan 8.250 nan 0.000 0.427 124 G N 2.401 111.224 108.800 0.037 0.000 2.728 124 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 124 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 124 G C -1.044 173.783 174.900 -0.122 0.000 1.401 124 G CA -0.443 44.640 45.100 -0.029 0.000 1.007 124 G HN 0.483 nan 8.290 nan 0.000 0.527 125 D N 1.399 121.760 120.400 -0.065 0.000 2.384 125 D HA 0.504 5.144 4.640 -0.000 0.000 0.250 125 D C 0.913 177.128 176.300 -0.141 0.000 1.029 125 D CA 0.157 54.087 54.000 -0.115 0.000 0.990 125 D CB 1.938 42.692 40.800 -0.076 0.000 1.175 125 D HN 0.812 nan 8.370 nan 0.000 0.532 126 A N 0.390 123.128 122.820 -0.138 0.000 2.596 126 A HA -0.066 4.254 4.320 -0.000 0.000 0.300 126 A C 0.935 178.447 177.584 -0.119 0.000 1.495 126 A CA 0.913 52.891 52.037 -0.099 0.000 0.769 126 A CB -1.963 17.006 19.000 -0.052 0.000 1.047 126 A HN 0.655 nan 8.150 nan 0.000 0.436 127 G N -0.967 107.646 108.800 -0.311 0.000 2.634 127 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 127 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 127 G C -0.116 174.859 174.900 0.126 0.000 1.205 127 G CA -0.159 44.729 45.100 -0.354 0.000 0.884 127 G HN 0.676 nan 8.290 nan 0.000 0.549 128 E N -0.653 119.776 120.200 0.382 0.000 2.199 128 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 128 E C -0.841 175.972 176.600 0.355 0.000 0.899 128 E CA -0.478 56.118 56.400 0.327 0.000 0.772 128 E CB 1.865 31.677 29.700 0.187 0.000 1.155 128 E HN 0.289 nan 8.360 nan 0.000 0.408 129 T N 3.835 118.521 114.554 0.221 0.000 2.910 129 T HA 0.319 4.669 4.350 -0.000 0.000 0.323 129 T C -0.079 174.658 174.700 0.061 0.000 1.091 129 T CA -0.469 61.685 62.100 0.091 0.000 0.960 129 T CB -0.130 68.770 68.868 0.053 0.000 1.024 129 T HN 0.185 nan 8.240 nan 0.000 0.509 130 L N 4.392 125.643 121.223 0.046 0.000 2.275 130 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 130 L C 0.007 176.885 176.870 0.012 0.000 1.046 130 L CA -0.801 54.056 54.840 0.029 0.000 0.805 130 L CB 1.046 43.119 42.059 0.024 0.000 1.193 130 L HN 0.484 nan 8.230 nan 0.000 0.426 131 I N 4.803 125.380 120.570 0.011 0.000 2.307 131 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 131 I C 0.171 176.290 176.117 0.005 0.000 1.021 131 I CA -0.203 61.101 61.300 0.008 0.000 1.224 131 I CB 0.971 38.978 38.000 0.011 0.000 1.376 131 I HN 0.510 nan 8.210 nan 0.000 0.470 132 L N 3.598 124.824 121.223 0.004 0.000 2.664 132 L HA 0.497 4.837 4.340 -0.000 0.000 0.253 132 L C 0.031 176.906 176.870 0.009 0.000 1.293 132 L CA -0.890 53.951 54.840 0.002 0.000 1.280 132 L CB 0.510 42.567 42.059 -0.003 0.000 1.993 132 L HN 0.400 nan 8.230 nan 0.000 0.577 133 D N 0.147 120.554 120.400 0.010 0.000 2.352 133 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 133 D C 0.897 177.210 176.300 0.022 0.000 1.224 133 D CA 0.752 54.761 54.000 0.015 0.000 0.879 133 D CB 0.501 41.310 40.800 0.014 0.000 1.057 133 D HN 0.679 nan 8.370 nan 0.000 0.491 134 G N 3.380 112.195 108.800 0.025 0.000 2.212 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 134 G C 0.020 174.953 174.900 0.055 0.000 1.002 134 G CA 0.758 45.880 45.100 0.037 0.000 0.729 134 G HN 0.611 nan 8.290 nan 0.000 0.517 135 L N 0.546 121.795 121.223 0.043 0.000 2.541 135 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 135 L C -0.105 176.783 176.870 0.030 0.000 0.966 135 L CA -0.379 54.492 54.840 0.052 0.000 0.871 135 L CB 1.755 43.830 42.059 0.027 0.000 1.232 135 L HN 0.026 nan 8.230 nan 0.000 0.408 136 T N 4.208 118.783 114.554 0.034 0.000 2.771 136 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 136 T C -0.644 174.054 174.700 -0.002 0.000 0.954 136 T CA -0.162 61.943 62.100 0.008 0.000 1.045 136 T CB 1.377 70.243 68.868 -0.003 0.000 0.917 136 T HN 0.459 nan 8.240 nan 0.000 0.484 137 V N 5.573 125.481 119.914 -0.010 0.000 2.409 137 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 137 V C -0.498 175.593 176.094 -0.006 0.000 1.020 137 V CA -0.866 61.427 62.300 -0.011 0.000 0.848 137 V CB 1.158 32.977 31.823 -0.007 0.000 0.990 137 V HN 0.782 nan 8.190 nan 0.000 0.430 138 R N 5.697 126.179 120.500 -0.031 0.000 2.407 138 R HA 0.754 5.094 4.340 -0.000 0.000 0.303 138 R C -1.325 175.133 176.300 0.262 0.000 0.981 138 R CA -0.557 55.548 56.100 0.008 0.000 0.905 138 R CB 1.790 31.788 30.300 -0.503 0.000 1.099 138 R HN 0.687 nan 8.270 nan 0.000 0.459 139 L N 2.688 124.185 121.223 0.456 0.000 2.386 139 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 139 L C -1.067 176.058 176.870 0.425 0.000 0.993 139 L CA -0.968 54.103 54.840 0.385 0.000 0.819 139 L CB 2.230 44.416 42.059 0.212 0.000 1.294 139 L HN 0.306 nan 8.230 nan 0.000 0.414 140 V N 2.274 122.366 119.914 0.297 0.000 3.000 140 V HA 0.449 4.569 4.120 -0.000 0.000 0.300 140 V C -1.450 174.721 176.094 0.129 0.000 1.251 140 V CA -0.604 61.752 62.300 0.092 0.000 0.972 140 V CB 2.752 34.424 31.823 -0.253 0.000 1.065 140 V HN 0.773 nan 8.190 nan 0.000 0.431 141 N N 5.299 124.094 118.700 0.159 0.000 2.419 141 N HA 0.476 5.216 4.740 -0.000 0.000 0.264 141 N C -0.756 174.830 175.510 0.127 0.000 1.031 141 N CA -0.143 53.047 53.050 0.234 0.000 0.951 141 N CB 1.617 40.358 38.487 0.423 0.000 1.101 141 N HN 0.584 nan 8.380 nan 0.000 0.488 142 L N 3.113 124.281 121.223 -0.092 0.000 2.290 142 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 142 L C -0.374 176.272 176.870 -0.374 0.000 1.078 142 L CA -0.303 54.452 54.840 -0.141 0.000 0.815 142 L CB 0.152 42.106 42.059 -0.174 0.000 1.162 142 L HN 0.286 nan 8.230 nan 0.000 0.435 143 F N 1.094 121.049 119.950 0.008 0.000 2.532 143 F HA 0.482 5.009 4.527 -0.000 0.000 0.321 143 F C 0.501 176.305 175.800 0.006 0.000 1.089 143 F CA -0.319 57.701 58.000 0.033 0.000 0.926 143 F CB 2.244 41.297 39.000 0.089 0.000 1.168 143 F HN 0.406 nan 8.300 nan 0.000 0.459 144 S N 0.076 115.884 115.700 0.180 0.000 2.786 144 S HA 0.355 4.825 4.470 -0.000 0.000 0.307 144 S C 1.046 175.720 174.600 0.124 0.000 1.121 144 S CA 0.061 58.325 58.200 0.106 0.000 0.975 144 S CB 1.079 64.308 63.200 0.047 0.000 1.220 144 S HN 0.681 nan 8.310 nan 0.000 0.550 145 S N 0.044 115.790 115.700 0.077 0.000 2.481 145 S HA -0.025 4.444 4.470 -0.000 0.000 0.231 145 S C 1.033 175.676 174.600 0.071 0.000 0.996 145 S CA 1.091 59.330 58.200 0.064 0.000 0.942 145 S CB -0.959 62.265 63.200 0.039 0.000 0.768 145 S HN 0.893 nan 8.310 nan 0.000 0.520 146 T N -0.918 113.683 114.554 0.078 0.000 3.242 146 T HA 0.610 4.960 4.350 -0.000 0.000 0.253 146 T C 0.855 175.624 174.700 0.115 0.000 0.946 146 T CA -0.093 62.054 62.100 0.078 0.000 0.944 146 T CB -0.386 68.515 68.868 0.055 0.000 1.122 146 T HN 1.055 nan 8.240 nan 0.000 0.546 147 G N 1.812 110.717 108.800 0.175 0.000 2.855 147 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.352 147 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.352 147 G C -0.472 174.625 174.900 0.328 0.000 1.415 147 G CA -0.726 44.549 45.100 0.291 0.000 0.871 147 G HN 0.668 nan 8.290 nan 0.000 0.543 148 F N 0.755 120.843 119.950 0.229 0.000 2.517 148 F HA 0.183 4.710 4.527 -0.000 0.000 0.398 148 F C 1.666 177.366 175.800 -0.166 0.000 1.005 148 F CA 1.447 59.301 58.000 -0.244 0.000 1.221 148 F CB 0.745 39.629 39.000 -0.194 0.000 0.936 148 F HN 0.572 nan 8.300 nan 0.000 0.557 149 K N 3.122 122.947 120.400 -0.958 0.000 2.435 149 K HA 0.356 4.676 4.320 -0.000 0.000 0.199 149 K C 0.464 176.645 176.600 -0.700 0.000 1.153 149 K CA 0.891 56.831 56.287 -0.578 0.000 0.974 149 K CB 0.430 32.749 32.500 -0.301 0.000 0.997 149 K HN 0.891 nan 8.250 nan 0.000 0.547 150 G N 0.881 108.810 108.800 -1.452 0.000 2.356 150 G HA2 0.171 4.131 3.960 -0.000 0.000 0.288 150 G HA3 0.171 4.131 3.960 -0.000 0.000 0.288 150 G C -2.351 172.341 174.900 -0.346 0.000 1.302 150 G CA -0.707 43.906 45.100 -0.811 0.000 0.887 150 G HN 0.061 nan 8.290 nan 0.000 0.521 151 L N -0.129 121.090 121.223 -0.006 0.000 2.329 151 L HA 0.940 5.280 4.340 -0.000 0.000 0.279 151 L C -0.697 176.298 176.870 0.208 0.000 1.014 151 L CA -0.920 54.005 54.840 0.141 0.000 0.814 151 L CB 1.556 43.689 42.059 0.123 0.000 1.257 151 L HN 0.742 nan 8.230 nan 0.000 0.424 152 L N 5.374 126.724 121.223 0.211 0.000 2.362 152 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 152 L C -1.299 175.686 176.870 0.191 0.000 0.998 152 L CA -0.589 54.379 54.840 0.212 0.000 0.820 152 L CB 1.610 43.786 42.059 0.195 0.000 1.270 152 L HN 0.507 nan 8.230 nan 0.000 0.415 153 I N 3.884 124.512 120.570 0.096 0.000 2.382 153 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 153 I C -0.243 175.880 176.117 0.010 0.000 1.002 153 I CA -0.360 60.979 61.300 0.065 0.000 1.135 153 I CB 1.431 39.421 38.000 -0.017 0.000 1.288 153 I HN 0.661 nan 8.210 nan 0.000 0.448 154 E N 6.863 127.084 120.200 0.034 0.000 2.113 154 E HA 0.516 4.866 4.350 -0.000 0.000 0.273 154 E C -1.360 175.222 176.600 -0.029 0.000 0.924 154 E CA -0.584 55.794 56.400 -0.037 0.000 0.764 154 E CB 1.466 31.107 29.700 -0.099 0.000 1.104 154 E HN 0.511 nan 8.360 nan 0.000 0.406 155 L N 4.654 125.884 121.223 0.012 0.000 2.294 155 L HA 0.367 4.706 4.340 -0.000 0.000 0.283 155 L C -0.246 176.721 176.870 0.162 0.000 1.015 155 L CA -0.457 54.419 54.840 0.060 0.000 0.831 155 L CB 1.348 43.422 42.059 0.024 0.000 1.217 155 L HN 0.409 nan 8.230 nan 0.000 0.420 156 Q N 2.941 122.808 119.800 0.112 0.000 2.333 156 Q HA 0.793 5.133 4.340 -0.000 0.000 0.267 156 Q C -0.845 175.236 176.000 0.135 0.000 1.012 156 Q CA -0.664 55.198 55.803 0.099 0.000 0.824 156 Q CB 3.122 31.864 28.738 0.007 0.000 1.290 156 Q HN 0.719 nan 8.270 nan 0.000 0.449 157 A N 2.334 125.233 122.820 0.131 0.000 2.402 157 A HA 0.293 4.613 4.320 -0.000 0.000 0.291 157 A C -0.249 177.337 177.584 0.003 0.000 1.051 157 A CA -0.621 51.493 52.037 0.129 0.000 0.716 157 A CB 0.925 20.143 19.000 0.364 0.000 1.223 157 A HN 0.774 nan 8.150 nan 0.000 0.425 158 D N 0.946 121.348 120.400 0.003 0.000 2.144 158 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 158 D C 0.007 176.293 176.300 -0.024 0.000 0.984 158 D CA 1.087 55.071 54.000 -0.026 0.000 0.834 158 D CB 0.244 41.035 40.800 -0.014 0.000 0.955 158 D HN 0.597 nan 8.370 nan 0.000 0.465 159 E N 1.015 121.224 120.200 0.014 0.000 2.271 159 E HA 0.098 4.448 4.350 -0.000 0.000 0.255 159 E C 0.752 177.359 176.600 0.011 0.000 1.177 159 E CA -0.112 56.304 56.400 0.025 0.000 0.946 159 E CB 0.897 30.632 29.700 0.059 0.000 1.009 159 E HN 0.123 nan 8.360 nan 0.000 0.451 160 A N 4.076 126.881 122.820 -0.026 0.000 2.067 160 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 160 A C 1.728 179.311 177.584 -0.002 0.000 1.158 160 A CA 1.314 53.317 52.037 -0.056 0.000 0.661 160 A CB -0.145 18.821 19.000 -0.057 0.000 0.801 160 A HN 0.598 nan 8.150 nan 0.000 0.452 161 G N -0.194 108.623 108.800 0.028 0.000 2.630 161 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.195 161 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.195 161 G C 0.441 175.396 174.900 0.092 0.000 1.493 161 G CA 0.242 45.370 45.100 0.047 0.000 0.890 161 G HN 0.526 nan 8.290 nan 0.000 0.475 162 E N 0.211 120.464 120.200 0.088 0.000 2.341 162 E HA 0.145 4.495 4.350 -0.000 0.000 0.256 162 E C -0.158 176.551 176.600 0.182 0.000 1.125 162 E CA -0.166 56.293 56.400 0.099 0.000 0.939 162 E CB 0.032 29.767 29.700 0.059 0.000 0.991 162 E HN 0.288 nan 8.360 nan 0.000 0.458 163 F N 3.613 123.563 119.950 0.000 0.000 2.244 163 F HA 0.134 4.661 4.527 -0.000 0.000 0.272 163 F C 1.643 177.443 175.800 0.000 0.000 0.882 163 F CA -0.123 57.877 58.000 -0.001 0.000 1.101 163 F CB 0.291 39.291 39.000 -0.001 0.000 1.097 163 F HN 0.385 nan 8.300 nan 0.000 0.762 164 E N 0.359 120.610 120.200 0.084 0.000 2.219 164 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 164 E C 1.827 178.378 176.600 -0.082 0.000 0.998 164 E CA 1.929 58.325 56.400 -0.007 0.000 0.818 164 E CB -0.395 29.336 29.700 0.051 0.000 0.741 164 E HN 0.422 nan 8.360 nan 0.000 0.477 165 T N 0.797 115.312 114.554 -0.065 0.000 2.809 165 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 165 T C 1.831 176.459 174.700 -0.119 0.000 1.039 165 T CA 0.904 62.963 62.100 -0.068 0.000 1.141 165 T CB 0.021 68.871 68.868 -0.031 0.000 0.869 165 T HN 0.156 nan 8.240 nan 0.000 0.437 166 K N 0.798 121.094 120.400 -0.173 0.000 2.063 166 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 166 K C 2.267 178.703 176.600 -0.273 0.000 1.048 166 K CA 1.354 57.512 56.287 -0.215 0.000 0.928 166 K CB -0.394 31.944 32.500 -0.270 0.000 0.713 166 K HN 0.298 nan 8.250 nan 0.000 0.442 167 I N 0.689 121.016 120.570 -0.406 0.000 2.252 167 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 167 I C 2.184 178.196 176.117 -0.175 0.000 1.102 167 I CA 1.309 62.413 61.300 -0.327 0.000 1.385 167 I CB -0.085 37.703 38.000 -0.354 0.000 1.064 167 I HN 0.093 nan 8.210 nan 0.000 0.414 168 A N 0.523 123.261 122.820 -0.137 0.000 1.972 168 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 168 A C 2.350 179.878 177.584 -0.094 0.000 1.169 168 A CA 1.558 53.545 52.037 -0.085 0.000 0.635 168 A CB -1.670 17.291 19.000 -0.064 0.000 0.810 168 A HN 0.548 nan 8.150 nan 0.000 0.446 169 G N 0.192 108.930 108.800 -0.103 0.000 2.421 169 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 169 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 169 G C 1.400 176.248 174.900 -0.087 0.000 1.171 169 G CA 1.097 46.131 45.100 -0.111 0.000 0.775 169 G HN 0.372 nan 8.290 nan 0.000 0.543 170 I N 1.253 121.810 120.570 -0.022 0.000 2.286 170 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 170 I C 2.531 178.623 176.117 -0.042 0.000 1.115 170 I CA 1.116 62.437 61.300 0.034 0.000 1.392 170 I CB -1.165 36.807 38.000 -0.047 0.000 1.065 170 I HN 0.355 nan 8.210 nan 0.000 0.418 171 E N 0.771 120.909 120.200 -0.103 0.000 2.204 171 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 171 E C 2.297 178.879 176.600 -0.029 0.000 0.990 171 E CA 1.029 57.361 56.400 -0.113 0.000 0.821 171 E CB -0.240 29.447 29.700 -0.022 0.000 0.750 171 E HN 0.587 nan 8.360 nan 0.000 0.477 172 G N 0.888 109.635 108.800 -0.088 0.000 2.394 172 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 172 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 172 G C 1.263 176.089 174.900 -0.124 0.000 1.176 172 G CA 0.424 45.446 45.100 -0.130 0.000 0.786 172 G HN 0.281 nan 8.290 nan 0.000 0.533 173 H N 0.246 119.302 119.070 -0.024 0.000 2.518 173 H HA 0.078 4.634 4.556 -0.000 0.000 0.289 173 H C 2.512 177.830 175.328 -0.018 0.000 1.051 173 H CA 0.623 56.658 56.048 -0.021 0.000 1.280 173 H CB 0.023 29.766 29.762 -0.031 0.000 1.380 173 H HN 0.280 nan 8.280 nan 0.000 0.566 174 L N -0.242 121.022 121.223 0.069 0.000 2.179 174 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 174 L C 2.708 179.633 176.870 0.092 0.000 1.096 174 L CA 0.654 55.521 54.840 0.046 0.000 0.779 174 L CB -0.250 41.774 42.059 -0.058 0.000 0.922 174 L HN 0.178 nan 8.230 nan 0.000 0.443 175 A N -0.081 122.791 122.820 0.087 0.000 1.968 175 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 175 A C 2.101 179.710 177.584 0.042 0.000 1.169 175 A CA 1.200 53.278 52.037 0.068 0.000 0.638 175 A CB -0.242 18.783 19.000 0.041 0.000 0.812 175 A HN 0.420 nan 8.150 nan 0.000 0.446 176 E N 0.117 120.342 120.200 0.042 0.000 2.047 176 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 176 E C 1.700 178.324 176.600 0.040 0.000 0.987 176 E CA 1.410 57.835 56.400 0.042 0.000 0.799 176 E CB -0.436 29.304 29.700 0.066 0.000 0.752 176 E HN 0.883 nan 8.360 nan 0.000 0.449 177 I N -1.242 119.356 120.570 0.047 0.000 3.605 177 I HA 0.137 4.307 4.170 -0.000 0.000 0.301 177 I C -0.378 175.758 176.117 0.030 0.000 1.267 177 I CA -0.158 61.163 61.300 0.035 0.000 1.236 177 I CB -0.171 37.849 38.000 0.033 0.000 1.010 177 I HN -0.093 nan 8.210 nan 0.000 0.491 178 R N 0.938 121.457 120.500 0.033 0.000 3.336 178 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 178 R C -0.089 176.231 176.300 0.034 0.000 1.032 178 R CA 0.868 56.984 56.100 0.027 0.000 0.693 178 R CB -2.259 28.050 30.300 0.015 0.000 1.134 178 R HN 0.661 nan 8.270 nan 0.000 0.433 179 A N 0.915 123.772 122.820 0.062 0.000 2.690 179 A HA 0.548 4.868 4.320 -0.000 0.000 0.342 179 A C -0.210 177.459 177.584 0.142 0.000 1.410 179 A CA -0.607 51.482 52.037 0.086 0.000 0.958 179 A CB 0.351 19.403 19.000 0.086 0.000 1.153 179 A HN 0.111 nan 8.150 nan 0.000 0.497 180 K N 0.717 121.146 120.400 0.048 0.000 2.123 180 K HA 0.560 4.880 4.320 -0.000 0.000 0.248 180 K C 0.226 176.774 176.600 -0.087 0.000 0.969 180 K CA -0.576 55.689 56.287 -0.037 0.000 0.882 180 K CB 0.657 33.121 32.500 -0.059 0.000 1.080 180 K HN 0.486 nan 8.250 nan 0.000 0.441 181 E N 1.326 121.392 120.200 -0.223 0.000 2.271 181 E HA -0.185 4.165 4.350 -0.000 0.000 0.215 181 E C -1.629 174.880 176.600 -0.153 0.000 1.256 181 E CA 0.369 56.648 56.400 -0.202 0.000 0.678 181 E CB -0.844 28.786 29.700 -0.118 0.000 1.187 181 E HN 0.572 nan 8.360 nan 0.000 0.392 182 Y N -0.700 119.535 120.300 -0.108 0.000 2.598 182 Y HA 0.827 5.377 4.550 -0.000 0.000 0.340 182 Y C -0.253 175.590 175.900 -0.095 0.000 1.038 182 Y CA -1.904 56.110 58.100 -0.143 0.000 1.100 182 Y CB 0.890 39.272 38.460 -0.131 0.000 1.281 182 Y HN -0.008 nan 8.280 nan 0.000 0.488 183 K N 0.451 120.990 120.400 0.230 0.000 2.292 183 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 183 K C -1.461 175.242 176.600 0.172 0.000 0.940 183 K CA -0.352 56.039 56.287 0.173 0.000 0.811 183 K CB 1.718 34.284 32.500 0.109 0.000 1.120 183 K HN 0.887 nan 8.250 nan 0.000 0.428 184 T N 1.862 116.499 114.554 0.139 0.000 2.841 184 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 184 T C -1.360 173.355 174.700 0.025 0.000 1.000 184 T CA -0.651 61.489 62.100 0.066 0.000 0.977 184 T CB 1.342 70.257 68.868 0.080 0.000 0.979 184 T HN 0.468 nan 8.240 nan 0.000 0.446 185 S N 1.124 116.819 115.700 -0.008 0.000 2.571 185 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 185 S C 0.077 174.681 174.600 0.007 0.000 1.128 185 S CA -0.568 57.617 58.200 -0.025 0.000 0.970 185 S CB 0.949 64.095 63.200 -0.090 0.000 1.039 185 S HN 0.758 nan 8.310 nan 0.000 0.485 186 S N 2.511 118.235 115.700 0.041 0.000 3.082 186 S HA 0.306 4.776 4.470 -0.000 0.000 0.253 186 S C -0.261 174.395 174.600 0.093 0.000 0.961 186 S CA -0.682 57.577 58.200 0.099 0.000 1.129 186 S CB -0.164 63.135 63.200 0.165 0.000 1.083 186 S HN 0.662 nan 8.310 nan 0.000 0.605 187 D N 2.406 122.845 120.400 0.066 0.000 2.349 187 D HA 0.365 5.005 4.640 -0.000 0.000 0.239 187 D C 0.115 176.552 176.300 0.229 0.000 1.315 187 D CA 0.463 54.540 54.000 0.127 0.000 0.937 187 D CB 0.938 41.789 40.800 0.085 0.000 1.133 187 D HN 0.377 nan 8.370 nan 0.000 0.489 188 S N -1.133 114.748 115.700 0.301 0.000 2.570 188 S HA 0.540 5.009 4.470 -0.000 0.000 0.270 188 S C -0.870 173.787 174.600 0.094 0.000 1.149 188 S CA -0.766 57.567 58.200 0.222 0.000 0.837 188 S CB 0.781 64.038 63.200 0.095 0.000 1.124 188 S HN 0.313 nan 8.310 nan 0.000 0.465 196 E N 1.385 121.547 120.200 -0.063 0.000 2.026 196 E HA -0.192 4.158 4.350 -0.000 0.000 0.206 196 E C 1.512 178.064 176.600 -0.081 0.000 1.028 196 E CA 1.607 57.962 56.400 -0.076 0.000 0.845 196 E CB -0.010 29.629 29.700 -0.102 0.000 0.772 196 E HN 0.681 nan 8.360 nan 0.000 0.462 197 I N 0.120 120.613 120.570 -0.127 0.000 2.367 197 I HA -0.357 3.813 4.170 -0.000 0.000 0.256 197 I C 1.874 177.970 176.117 -0.035 0.000 1.132 197 I CA 1.256 62.452 61.300 -0.174 0.000 1.397 197 I CB -0.211 37.675 38.000 -0.190 0.000 1.074 197 I HN 0.253 nan 8.210 nan 0.000 0.435 198 C N -0.109 119.190 119.300 -0.000 0.000 2.466 198 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 198 C C 2.404 177.464 174.990 0.117 0.000 1.288 198 C CA 0.708 59.756 59.018 0.050 0.000 1.722 198 C CB -1.086 26.658 27.740 0.006 0.000 2.017 198 C HN 0.515 nan 8.230 nan 0.000 0.488 199 D N 0.777 121.236 120.400 0.098 0.000 2.117 199 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 199 D C 1.959 178.398 176.300 0.231 0.000 0.982 199 D CA 0.875 54.980 54.000 0.174 0.000 0.828 199 D CB -0.599 40.261 40.800 0.101 0.000 0.967 199 D HN 0.287 nan 8.370 nan 0.000 0.464 200 L N 1.415 122.741 121.223 0.172 0.000 1.990 200 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 200 L C 2.187 179.346 176.870 0.482 0.000 1.072 200 L CA 2.158 57.156 54.840 0.264 0.000 0.755 200 L CB -1.018 41.116 42.059 0.125 0.000 0.889 200 L HN -0.013 nan 8.230 nan 0.000 0.432 201 A N -1.504 121.571 122.820 0.425 0.000 1.883 201 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 201 A C 2.336 180.158 177.584 0.397 0.000 1.186 201 A CA 1.965 54.249 52.037 0.411 0.000 0.624 201 A CB -1.332 17.848 19.000 0.299 0.000 0.822 201 A HN 0.656 nan 8.150 nan 0.000 0.444 202 Y N 0.624 121.040 120.300 0.194 0.000 2.165 202 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 202 Y C 2.451 178.444 175.900 0.154 0.000 1.155 202 Y CA 2.104 60.289 58.100 0.141 0.000 1.164 202 Y CB -0.726 37.791 38.460 0.095 0.000 0.978 202 Y HN 0.482 nan 8.280 nan 0.000 0.513 203 Q N -1.401 118.483 119.800 0.139 0.000 2.096 203 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 203 Q C 2.069 178.067 176.000 -0.004 0.000 0.982 203 Q CA 2.218 58.017 55.803 -0.006 0.000 0.850 203 Q CB -0.476 28.303 28.738 0.067 0.000 0.901 203 Q HN 0.623 nan 8.270 nan 0.000 0.422 204 Y N -0.553 119.770 120.300 0.039 0.000 2.165 204 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 204 Y C 2.276 178.124 175.900 -0.086 0.000 1.155 204 Y CA 1.076 59.185 58.100 0.016 0.000 1.164 204 Y CB -0.155 38.414 38.460 0.181 0.000 0.978 204 Y HN -0.050 nan 8.280 nan 0.000 0.513 205 V N 0.046 120.062 119.914 0.169 0.000 2.295 205 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 205 V C 2.348 178.294 176.094 -0.246 0.000 1.049 205 V CA 1.780 64.040 62.300 -0.066 0.000 1.024 205 V CB -0.498 31.258 31.823 -0.112 0.000 0.648 205 V HN 0.324 nan 8.190 nan 0.000 0.447 206 R N 0.577 120.900 120.500 -0.295 0.000 2.091 206 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 206 R C 2.290 178.486 176.300 -0.172 0.000 1.136 206 R CA 1.652 57.583 56.100 -0.280 0.000 0.959 206 R CB -1.273 28.799 30.300 -0.380 0.000 0.856 206 R HN 0.555 nan 8.270 nan 0.000 0.437 207 A N 0.154 122.876 122.820 -0.163 0.000 2.067 207 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 207 A C 2.086 179.591 177.584 -0.132 0.000 1.156 207 A CA 0.695 52.675 52.037 -0.096 0.000 0.683 207 A CB -0.093 18.849 19.000 -0.096 0.000 0.808 207 A HN 0.195 nan 8.150 nan 0.000 0.455 208 L N -0.893 120.129 121.223 -0.335 0.000 2.590 208 L HA 0.146 4.486 4.340 -0.000 0.000 0.227 208 L C 0.816 177.508 176.870 -0.296 0.000 1.099 208 L CA -0.223 54.299 54.840 -0.530 0.000 0.872 208 L CB -0.052 41.390 42.059 -1.028 0.000 1.088 208 L HN 0.345 nan 8.230 nan 0.000 0.479 209 E N 0.000 120.081 120.200 -0.199 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 209 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440