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 2wdl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 L N 1.865 123.079 121.223 -0.015 0.000 2.830 2 L HA 0.633 4.973 4.340 -0.000 0.000 0.259 2 L C -1.801 174.969 176.870 -0.166 0.000 0.926 2 L CA -0.007 54.812 54.840 -0.034 0.000 0.993 2 L CB 1.562 43.614 42.059 -0.011 0.000 1.589 2 L HN 0.608 nan 8.230 nan 0.000 0.460 3 M N 3.701 123.173 119.600 -0.214 0.000 2.924 3 M HA 0.488 4.968 4.480 -0.000 0.000 0.259 3 M C -3.017 173.152 176.300 -0.218 0.000 0.924 3 M CA -1.040 53.958 55.300 -0.504 0.000 0.805 3 M CB 1.448 33.584 32.600 -0.774 0.000 1.684 3 M HN 0.362 nan 8.290 nan 0.000 0.572 4 P HA 0.223 nan 4.420 nan 0.000 0.269 4 P C -0.591 176.671 177.300 -0.062 0.000 1.209 4 P CA 0.004 63.132 63.100 0.046 0.000 0.776 4 P CB 0.698 32.429 31.700 0.052 0.000 0.876 5 R N 1.349 121.844 120.500 -0.008 0.000 2.240 5 R HA 0.143 4.483 4.340 -0.000 0.000 0.203 5 R C 0.853 177.140 176.300 -0.021 0.000 1.011 5 R CA 0.501 56.587 56.100 -0.023 0.000 1.007 5 R CB 0.080 30.373 30.300 -0.012 0.000 0.911 5 R HN 0.419 nan 8.270 nan 0.000 0.468 6 R N 0.410 120.900 120.500 -0.016 0.000 2.584 6 R HA 0.427 4.767 4.340 -0.000 0.000 0.276 6 R C -1.183 175.107 176.300 -0.016 0.000 1.046 6 R CA -0.471 55.620 56.100 -0.015 0.000 0.906 6 R CB 2.228 32.517 30.300 -0.019 0.000 1.215 6 R HN -0.039 nan 8.270 nan 0.000 0.449 7 M N 2.305 121.897 119.600 -0.014 0.000 2.267 7 M HA 0.309 4.789 4.480 -0.000 0.000 0.289 7 M C 0.731 176.984 176.300 -0.077 0.000 1.043 7 M CA -0.572 54.713 55.300 -0.024 0.000 0.928 7 M CB 2.753 35.376 32.600 0.038 0.000 1.613 7 M HN 0.397 nan 8.290 nan 0.000 0.450 8 K N 1.649 121.925 120.400 -0.206 0.000 2.074 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 8 K C -0.435 175.938 176.600 -0.378 0.000 1.048 8 K CA 1.619 57.653 56.287 -0.421 0.000 0.926 8 K CB 0.092 32.119 32.500 -0.788 0.000 0.713 8 K HN 0.501 nan 8.250 nan 0.000 0.444 9 Y N -0.717 119.596 120.300 0.021 0.000 2.409 9 Y HA 0.275 4.825 4.550 -0.000 0.000 0.343 9 Y C 1.153 177.067 175.900 0.025 0.000 0.973 9 Y CA -1.274 56.837 58.100 0.017 0.000 1.064 9 Y CB 1.807 40.272 38.460 0.009 0.000 1.207 9 Y HN -0.223 nan 8.280 nan 0.000 0.452 10 R N 1.473 122.086 120.500 0.188 0.000 2.061 10 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 10 R C -0.338 176.003 176.300 0.069 0.000 1.140 10 R CA 1.261 57.427 56.100 0.110 0.000 0.940 10 R CB 0.181 30.525 30.300 0.073 0.000 0.839 10 R HN 0.598 nan 8.270 nan 0.000 0.429 11 K N 0.513 120.937 120.400 0.041 0.000 2.207 11 K HA 0.177 4.497 4.320 -0.000 0.000 0.255 11 K C -0.925 175.675 176.600 -0.000 0.000 0.941 11 K CA -0.548 55.732 56.287 -0.011 0.000 0.825 11 K CB 2.042 34.519 32.500 -0.039 0.000 1.119 11 K HN 0.111 nan 8.250 nan 0.000 0.430 12 Q N 1.058 120.842 119.800 -0.026 0.000 2.456 12 Q HA 0.292 4.632 4.340 -0.000 0.000 0.283 12 Q C -0.917 175.061 176.000 -0.036 0.000 1.084 12 Q CA -1.111 54.684 55.803 -0.014 0.000 0.801 12 Q CB 1.466 30.214 28.738 0.016 0.000 1.434 12 Q HN 0.403 nan 8.270 nan 0.000 0.419 13 Q N 0.627 120.419 119.800 -0.014 0.000 2.539 13 Q HA -0.003 4.337 4.340 -0.000 0.000 0.268 13 Q C 0.461 176.477 176.000 0.026 0.000 1.109 13 Q CA 0.492 56.299 55.803 0.006 0.000 0.968 13 Q CB 0.604 29.352 28.738 0.017 0.000 1.309 13 Q HN 0.602 nan 8.270 nan 0.000 0.497 14 R N 0.359 120.917 120.500 0.097 0.000 2.057 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.224 14 R C 0.744 177.218 176.300 0.290 0.000 1.136 14 R CA 0.643 56.891 56.100 0.246 0.000 0.968 14 R CB -0.391 30.113 30.300 0.339 0.000 0.863 14 R HN 0.905 nan 8.270 nan 0.000 0.433 15 G N 1.265 110.179 108.800 0.189 0.000 2.881 15 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.681 15 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.681 15 G C -0.766 174.257 174.900 0.206 0.000 1.567 15 G CA 0.013 45.211 45.100 0.163 0.000 1.013 15 G HN 0.362 nan 8.290 nan 0.000 0.580 16 R N -0.618 119.961 120.500 0.132 0.000 2.719 16 R HA 0.827 5.167 4.340 -0.000 0.000 0.233 16 R C 0.032 176.400 176.300 0.112 0.000 1.257 16 R CA -1.001 55.160 56.100 0.101 0.000 1.109 16 R CB 0.522 30.850 30.300 0.046 0.000 1.447 16 R HN 0.585 nan 8.270 nan 0.000 0.537 17 L N 2.268 123.530 121.223 0.066 0.000 2.381 17 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 17 L C -0.764 176.123 176.870 0.028 0.000 0.988 17 L CA -1.275 53.604 54.840 0.064 0.000 0.824 17 L CB 1.614 43.705 42.059 0.054 0.000 1.263 17 L HN 0.495 nan 8.230 nan 0.000 0.410 18 K N 1.427 121.845 120.400 0.030 0.000 2.238 18 K HA 0.632 4.952 4.320 -0.000 0.000 0.239 18 K C 0.376 176.982 176.600 0.009 0.000 0.987 18 K CA -0.659 55.636 56.287 0.015 0.000 0.857 18 K CB 1.577 34.086 32.500 0.016 0.000 1.154 18 K HN 0.638 nan 8.250 nan 0.000 0.439 19 G N -0.171 108.630 108.800 0.001 0.000 2.527 19 G HA2 0.301 4.261 3.960 -0.000 0.000 0.279 19 G HA3 0.301 4.261 3.960 -0.000 0.000 0.279 19 G C 0.495 175.392 174.900 -0.005 0.000 1.374 19 G CA 1.011 46.108 45.100 -0.005 0.000 1.053 19 G HN 0.799 nan 8.290 nan 0.000 0.539 20 A N -2.934 119.878 122.820 -0.013 0.000 4.614 20 A HA 0.094 4.414 4.320 -0.000 0.000 0.295 20 A C 0.893 178.462 177.584 -0.025 0.000 2.112 20 A CA 1.861 53.888 52.037 -0.018 0.000 0.741 20 A CB -1.668 17.324 19.000 -0.012 0.000 1.227 20 A HN 2.661 nan 8.150 nan 0.000 0.382 21 T N -0.574 113.969 114.554 -0.019 0.000 2.113 21 T HA 0.004 4.354 4.350 -0.000 0.000 0.588 21 T C 0.310 174.990 174.700 -0.034 0.000 0.890 21 T CA 0.871 62.958 62.100 -0.022 0.000 3.105 21 T CB -0.951 67.893 68.868 -0.039 0.000 1.906 21 T HN 1.016 nan 8.240 nan 0.000 0.535 22 K N 0.830 121.219 120.400 -0.019 0.000 2.090 22 K HA -0.136 4.184 4.320 -0.000 0.000 0.218 22 K C 1.415 177.986 176.600 -0.049 0.000 1.055 22 K CA 2.214 58.488 56.287 -0.022 0.000 0.941 22 K CB -0.075 32.420 32.500 -0.007 0.000 0.722 22 K HN 0.813 nan 8.250 nan 0.000 0.458 23 G N -3.647 105.112 108.800 -0.068 0.000 2.721 23 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 23 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 23 G C -0.180 174.619 174.900 -0.169 0.000 1.383 23 G CA -0.088 44.932 45.100 -0.134 0.000 0.788 23 G HN 0.286 nan 8.290 nan 0.000 0.500 24 G N -0.189 108.430 108.800 -0.302 0.000 2.142 24 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 24 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 24 G C 0.604 175.334 174.900 -0.283 0.000 1.015 24 G CA 1.009 45.954 45.100 -0.257 0.000 0.716 24 G HN 1.172 nan 8.290 nan 0.000 0.508 25 D N -0.635 119.510 120.400 -0.425 0.000 2.340 25 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 25 D C 0.742 176.883 176.300 -0.265 0.000 1.039 25 D CA 0.696 54.522 54.000 -0.290 0.000 0.866 25 D CB -0.080 40.587 40.800 -0.222 0.000 0.913 25 D HN 0.647 nan 8.370 nan 0.000 0.523 26 Y N -2.297 117.932 120.300 -0.119 0.000 2.602 26 Y HA 0.525 5.075 4.550 -0.000 0.000 0.342 26 Y C 1.133 176.976 175.900 -0.094 0.000 1.029 26 Y CA -1.988 55.975 58.100 -0.227 0.000 1.080 26 Y CB 0.607 38.989 38.460 -0.129 0.000 1.284 26 Y HN -0.336 nan 8.280 nan 0.000 0.485 27 V N 1.480 121.533 119.914 0.232 0.000 2.237 27 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 27 V C 1.753 178.025 176.094 0.297 0.000 1.046 27 V CA 2.283 64.754 62.300 0.286 0.000 1.007 27 V CB -1.379 30.671 31.823 0.378 0.000 0.638 27 V HN 1.176 nan 8.190 nan 0.000 0.445 28 A N -1.804 121.132 122.820 0.193 0.000 2.189 28 A HA -0.287 4.033 4.320 -0.000 0.000 0.272 28 A C 0.705 178.285 177.584 -0.006 0.000 1.349 28 A CA 2.020 54.046 52.037 -0.018 0.000 0.778 28 A CB -1.361 17.524 19.000 -0.192 0.000 1.088 28 A HN 0.735 nan 8.150 nan 0.000 0.351 29 F N -3.175 116.669 119.950 -0.176 0.000 1.718 29 F HA 0.314 4.841 4.527 -0.000 0.000 0.321 29 F C 1.421 176.833 175.800 -0.646 0.000 1.131 29 F CA 0.530 58.285 58.000 -0.409 0.000 1.246 29 F CB -0.393 38.303 39.000 -0.508 0.000 1.766 29 F HN 0.662 nan 8.300 nan 0.000 0.307 30 G N -0.367 108.255 108.800 -0.296 0.000 3.119 30 G HA2 0.313 4.273 3.960 -0.000 0.000 0.206 30 G HA3 0.313 4.273 3.960 -0.000 0.000 0.206 30 G C -0.342 174.525 174.900 -0.055 0.000 1.313 30 G CA 0.306 45.287 45.100 -0.199 0.000 1.010 30 G HN -0.003 nan 8.290 nan 0.000 0.578 31 D N -1.227 119.186 120.400 0.021 0.000 2.290 31 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 31 D C 0.038 176.137 176.300 -0.335 0.000 0.967 31 D CA 1.202 55.119 54.000 -0.140 0.000 0.893 31 D CB 0.160 40.947 40.800 -0.022 0.000 1.037 31 D HN 0.278 nan 8.370 nan 0.000 0.477 32 Y N -0.338 120.030 120.300 0.112 0.000 2.730 32 Y HA 0.622 5.172 4.550 -0.000 0.000 0.325 32 Y C 0.927 176.919 175.900 0.153 0.000 1.132 32 Y CA -0.804 57.375 58.100 0.132 0.000 1.206 32 Y CB 1.866 40.399 38.460 0.121 0.000 1.390 32 Y HN -0.081 nan 8.280 nan 0.000 0.555 33 G N -0.262 108.732 108.800 0.324 0.000 2.550 33 G HA2 0.495 4.455 3.960 -0.000 0.000 0.293 33 G HA3 0.495 4.455 3.960 -0.000 0.000 0.293 33 G C -2.684 172.315 174.900 0.165 0.000 1.402 33 G CA -0.758 44.481 45.100 0.231 0.000 0.784 33 G HN 0.408 nan 8.290 nan 0.000 0.482 34 L N 1.328 122.619 121.223 0.113 0.000 2.427 34 L HA 0.675 5.015 4.340 -0.000 0.000 0.264 34 L C -0.140 176.708 176.870 -0.038 0.000 0.989 34 L CA -0.876 53.977 54.840 0.021 0.000 0.865 34 L CB 1.027 43.070 42.059 -0.027 0.000 1.209 34 L HN 0.594 nan 8.230 nan 0.000 0.430 35 V N 4.484 124.377 119.914 -0.036 0.000 2.904 35 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 35 V C 0.466 176.511 176.094 -0.081 0.000 1.067 35 V CA 0.136 62.401 62.300 -0.059 0.000 1.044 35 V CB 1.676 33.465 31.823 -0.057 0.000 1.050 35 V HN 0.955 nan 8.190 nan 0.000 0.475 36 A N 4.634 127.405 122.820 -0.082 0.000 2.294 36 A HA 0.733 5.053 4.320 -0.000 0.000 0.330 36 A C 0.093 177.639 177.584 -0.063 0.000 1.133 36 A CA -0.547 51.440 52.037 -0.083 0.000 0.836 36 A CB 1.225 20.177 19.000 -0.080 0.000 1.190 36 A HN 0.929 nan 8.150 nan 0.000 0.492 37 L N -0.325 120.862 121.223 -0.060 0.000 2.920 37 L HA 0.300 4.640 4.340 -0.000 0.000 0.257 37 L C 0.227 177.071 176.870 -0.043 0.000 1.150 37 L CA 0.422 55.233 54.840 -0.048 0.000 0.959 37 L CB 0.305 42.336 42.059 -0.046 0.000 1.321 37 L HN 0.755 nan 8.230 nan 0.000 0.555 38 E N 0.374 120.547 120.200 -0.046 0.000 2.393 38 E HA 0.395 4.745 4.350 -0.000 0.000 0.273 38 E C -2.606 173.971 176.600 -0.037 0.000 0.918 38 E CA -1.917 54.458 56.400 -0.042 0.000 0.773 38 E CB 2.646 32.318 29.700 -0.047 0.000 1.275 38 E HN -0.216 nan 8.360 nan 0.000 0.451 39 P HA 0.575 nan 4.420 nan 0.000 0.281 39 P C -1.227 176.050 177.300 -0.038 0.000 1.264 39 P CA -0.243 62.845 63.100 -0.020 0.000 0.824 39 P CB 1.425 33.114 31.700 -0.019 0.000 1.092 40 A N 0.013 122.829 122.820 -0.007 0.000 2.485 40 A HA 0.394 4.714 4.320 -0.000 0.000 0.299 40 A C -2.108 175.567 177.584 0.152 0.000 0.947 40 A CA -0.791 51.221 52.037 -0.042 0.000 0.595 40 A CB -0.154 18.818 19.000 -0.047 0.000 1.397 40 A HN 0.335 nan 8.150 nan 0.000 0.462 41 W N 0.895 122.174 121.300 -0.034 0.000 2.308 41 W HA 0.596 5.256 4.660 -0.000 0.000 0.311 41 W C -0.741 175.740 176.519 -0.063 0.000 1.088 41 W CA -1.203 56.119 57.345 -0.037 0.000 1.309 41 W CB 0.766 30.203 29.460 -0.037 0.000 1.229 41 W HN 0.393 nan 8.180 nan 0.000 0.427 42 I N 3.199 123.871 120.570 0.170 0.000 2.312 42 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 42 I C 1.256 177.406 176.117 0.055 0.000 1.031 42 I CA -0.560 60.789 61.300 0.081 0.000 1.293 42 I CB 0.306 38.342 38.000 0.060 0.000 1.403 42 I HN 0.276 nan 8.210 nan 0.000 0.484 43 T N 2.869 117.435 114.554 0.021 0.000 2.926 43 T HA 0.341 4.691 4.350 -0.000 0.000 0.307 43 T C 1.345 176.056 174.700 0.017 0.000 1.059 43 T CA -0.153 61.943 62.100 -0.008 0.000 1.122 43 T CB 1.098 69.937 68.868 -0.048 0.000 0.972 43 T HN 0.663 nan 8.240 nan 0.000 0.545 44 A N 2.569 125.395 122.820 0.010 0.000 2.070 44 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 44 A C 2.458 180.058 177.584 0.027 0.000 1.159 44 A CA 1.299 53.341 52.037 0.009 0.000 0.656 44 A CB -0.618 18.371 19.000 -0.017 0.000 0.800 44 A HN 0.929 nan 8.150 nan 0.000 0.453 45 Q N -0.055 119.760 119.800 0.024 0.000 2.378 45 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 45 Q C 1.570 177.593 176.000 0.038 0.000 0.954 45 Q CA 1.334 57.153 55.803 0.026 0.000 0.901 45 Q CB -0.521 28.229 28.738 0.019 0.000 0.981 45 Q HN 0.855 nan 8.270 nan 0.000 0.483 46 Q N 0.483 120.312 119.800 0.048 0.000 2.123 46 Q HA 0.076 4.416 4.340 -0.000 0.000 0.196 46 Q C 2.298 178.377 176.000 0.132 0.000 0.958 46 Q CA 0.684 56.529 55.803 0.070 0.000 0.841 46 Q CB 0.071 28.842 28.738 0.055 0.000 0.915 46 Q HN 0.308 nan 8.270 nan 0.000 0.455 47 I N 1.162 121.823 120.570 0.153 0.000 2.058 47 I HA -0.274 3.896 4.170 -0.000 0.000 0.235 47 I C 2.322 178.493 176.117 0.089 0.000 1.053 47 I CA 1.419 62.862 61.300 0.238 0.000 1.313 47 I CB -0.239 37.868 38.000 0.179 0.000 1.039 47 I HN 0.193 nan 8.210 nan 0.000 0.396 48 E N 1.101 121.321 120.200 0.032 0.000 2.455 48 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 48 E C 1.572 178.173 176.600 0.001 0.000 1.045 48 E CA 1.142 57.536 56.400 -0.010 0.000 0.872 48 E CB 0.025 29.724 29.700 -0.002 0.000 0.792 48 E HN 0.474 nan 8.360 nan 0.000 0.542 49 A N -0.268 122.573 122.820 0.036 0.000 2.014 49 A HA 0.407 4.727 4.320 -0.000 0.000 0.210 49 A C 2.224 179.840 177.584 0.055 0.000 1.188 49 A CA 0.730 52.789 52.037 0.038 0.000 0.731 49 A CB -0.243 18.784 19.000 0.046 0.000 0.858 49 A HN 0.320 nan 8.150 nan 0.000 0.464 50 A N -0.305 122.583 122.820 0.114 0.000 2.021 50 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 50 A C 2.175 179.793 177.584 0.057 0.000 1.163 50 A CA 1.243 53.394 52.037 0.190 0.000 0.676 50 A CB -0.342 18.945 19.000 0.478 0.000 0.818 50 A HN 0.455 nan 8.150 nan 0.000 0.453 51 R N -0.413 120.021 120.500 -0.110 0.000 2.062 51 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 51 R C 1.900 178.127 176.300 -0.122 0.000 1.125 51 R CA 1.432 57.384 56.100 -0.246 0.000 0.966 51 R CB -0.359 29.741 30.300 -0.333 0.000 0.861 51 R HN 0.238 nan 8.270 nan 0.000 0.433 52 V N 1.536 121.406 119.914 -0.073 0.000 2.324 52 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 52 V C 2.483 178.551 176.094 -0.044 0.000 1.060 52 V CA 2.130 64.403 62.300 -0.046 0.000 1.042 52 V CB -0.682 31.126 31.823 -0.024 0.000 0.650 52 V HN 0.562 nan 8.190 nan 0.000 0.450 53 A N -1.238 121.562 122.820 -0.033 0.000 1.972 53 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 53 A C 2.100 179.635 177.584 -0.082 0.000 1.169 53 A CA 2.220 54.239 52.037 -0.030 0.000 0.635 53 A CB -0.513 18.490 19.000 0.005 0.000 0.810 53 A HN 0.489 nan 8.150 nan 0.000 0.446 54 M N 0.215 119.742 119.600 -0.122 0.000 2.115 54 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 54 M C 2.205 178.214 176.300 -0.485 0.000 1.071 54 M CA 2.523 57.659 55.300 -0.273 0.000 1.100 54 M CB -0.649 31.841 32.600 -0.184 0.000 1.292 54 M HN 0.502 nan 8.290 nan 0.000 0.415 55 V N -0.333 119.457 119.914 -0.205 0.000 2.261 55 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 55 V C 2.345 178.418 176.094 -0.035 0.000 1.047 55 V CA 1.906 64.193 62.300 -0.023 0.000 1.015 55 V CB -0.820 31.045 31.823 0.069 0.000 0.642 55 V HN 0.524 nan 8.190 nan 0.000 0.446 56 R N -0.314 120.159 120.500 -0.045 0.000 2.159 56 R HA -0.263 4.077 4.340 -0.000 0.000 0.249 56 R C 2.382 178.669 176.300 -0.022 0.000 1.136 56 R CA 2.465 58.552 56.100 -0.022 0.000 0.951 56 R CB -1.712 28.572 30.300 -0.026 0.000 0.876 56 R HN 0.876 nan 8.270 nan 0.000 0.440 57 H N 0.902 119.866 119.070 -0.177 0.000 2.253 57 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 57 H C 0.613 175.919 175.328 -0.037 0.000 1.067 57 H CA 1.892 57.848 56.048 -0.153 0.000 1.245 57 H CB -0.327 29.278 29.762 -0.262 0.000 1.364 57 H HN 0.135 nan 8.280 nan 0.000 0.494 58 F N 2.511 122.666 119.950 0.342 0.000 2.752 58 F HA 0.316 4.843 4.527 -0.000 0.000 0.332 58 F C 0.301 176.154 175.800 0.088 0.000 1.188 58 F CA -1.243 56.884 58.000 0.212 0.000 1.296 58 F CB -1.283 37.852 39.000 0.225 0.000 1.526 58 F HN -0.005 nan 8.300 nan 0.000 0.576 59 R N 1.161 121.819 120.500 0.262 0.000 2.485 59 R HA 0.126 4.466 4.340 -0.000 0.000 0.304 59 R C 0.218 176.608 176.300 0.150 0.000 0.934 59 R CA 0.067 56.269 56.100 0.171 0.000 1.102 59 R CB -0.207 30.137 30.300 0.074 0.000 0.906 59 R HN 0.697 nan 8.270 nan 0.000 0.407 60 R N 0.551 121.131 120.500 0.134 0.000 3.854 60 R HA -0.153 4.187 4.340 -0.000 0.000 0.352 60 R C 0.596 176.922 176.300 0.045 0.000 1.156 60 R CA 0.687 56.830 56.100 0.072 0.000 0.917 60 R CB -1.990 28.338 30.300 0.047 0.000 1.471 60 R HN 0.963 nan 8.270 nan 0.000 0.521 61 G N -0.355 108.477 108.800 0.054 0.000 2.829 61 G HA2 0.583 4.543 3.960 -0.000 0.000 0.173 61 G HA3 0.583 4.543 3.960 -0.000 0.000 0.173 61 G C 0.563 175.334 174.900 -0.215 0.000 1.476 61 G CA 0.029 45.040 45.100 -0.148 0.000 1.072 61 G HN 0.212 nan 8.290 nan 0.000 0.577 62 G N -1.200 107.347 108.800 -0.422 0.000 2.588 62 G HA2 0.446 4.406 3.960 -0.000 0.000 0.281 62 G HA3 0.446 4.406 3.960 -0.000 0.000 0.281 62 G C -0.048 174.753 174.900 -0.165 0.000 1.236 62 G CA -0.529 44.427 45.100 -0.240 0.000 0.969 62 G HN 0.594 nan 8.290 nan 0.000 0.504 63 K N -0.827 119.527 120.400 -0.078 0.000 2.319 63 K HA 0.297 4.617 4.320 -0.000 0.000 0.265 63 K C -0.412 176.124 176.600 -0.106 0.000 1.000 63 K CA -0.048 56.159 56.287 -0.134 0.000 0.943 63 K CB 0.265 32.629 32.500 -0.226 0.000 0.950 63 K HN 0.308 nan 8.250 nan 0.000 0.485 64 I N 3.794 124.233 120.570 -0.219 0.000 2.465 64 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 64 I C -0.935 174.977 176.117 -0.340 0.000 1.014 64 I CA -0.918 60.334 61.300 -0.080 0.000 1.093 64 I CB 1.278 39.292 38.000 0.025 0.000 1.267 64 I HN 0.441 nan 8.210 nan 0.000 0.431 65 F N 5.995 125.943 119.950 -0.004 0.000 2.444 65 F HA 0.520 5.047 4.527 -0.000 0.000 0.342 65 F C 0.425 176.186 175.800 -0.064 0.000 1.121 65 F CA -0.895 57.050 58.000 -0.091 0.000 0.997 65 F CB 1.490 40.403 39.000 -0.145 0.000 1.130 65 F HN 0.278 nan 8.300 nan 0.000 0.454 66 I N 1.089 121.685 120.570 0.044 0.000 2.442 66 I HA 0.470 4.640 4.170 -0.000 0.000 0.279 66 I C 0.052 176.235 176.117 0.110 0.000 1.081 66 I CA -0.679 60.661 61.300 0.067 0.000 1.197 66 I CB 0.819 38.778 38.000 -0.067 0.000 1.394 66 I HN 0.626 nan 8.210 nan 0.000 0.488 67 R N 5.614 126.202 120.500 0.147 0.000 3.385 67 R HA 0.363 4.703 4.340 -0.000 0.000 0.236 67 R C -0.149 176.224 176.300 0.123 0.000 1.663 67 R CA 0.262 56.416 56.100 0.090 0.000 1.444 67 R CB -0.479 29.862 30.300 0.069 0.000 1.218 67 R HN 0.765 nan 8.270 nan 0.000 0.575 68 I N -4.428 116.247 120.570 0.175 0.000 2.827 68 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 68 I C -1.407 174.875 176.117 0.275 0.000 1.235 68 I CA -1.340 60.072 61.300 0.187 0.000 1.021 68 I CB 2.010 40.112 38.000 0.169 0.000 1.259 68 I HN -0.242 nan 8.210 nan 0.000 0.427 69 F N 5.834 125.808 119.950 0.040 0.000 2.569 69 F HA 0.697 5.224 4.527 -0.000 0.000 0.312 69 F C -2.637 173.176 175.800 0.022 0.000 1.109 69 F CA -2.422 55.591 58.000 0.022 0.000 0.919 69 F CB 2.872 41.871 39.000 -0.000 0.000 1.211 69 F HN 0.280 nan 8.300 nan 0.000 0.446 70 P HA 0.167 nan 4.420 nan 0.000 0.268 70 P C -0.634 176.303 177.300 -0.604 0.000 1.541 70 P CA 0.079 62.883 63.100 -0.495 0.000 1.093 70 P CB 0.479 31.953 31.700 -0.376 0.000 1.551 71 D N 2.107 122.349 120.400 -0.264 0.000 2.380 71 D HA 0.000 4.640 4.640 -0.000 0.000 0.212 71 D C 0.407 176.727 176.300 0.034 0.000 1.021 71 D CA 0.140 54.083 54.000 -0.095 0.000 0.884 71 D CB 0.341 41.172 40.800 0.051 0.000 1.001 71 D HN 0.257 nan 8.370 nan 0.000 0.506 72 K N 1.922 122.303 120.400 -0.031 0.000 2.297 72 K HA 0.269 4.589 4.320 -0.000 0.000 0.286 72 K C -2.685 173.864 176.600 -0.086 0.000 1.053 72 K CA -1.662 54.565 56.287 -0.101 0.000 0.940 72 K CB 1.288 33.596 32.500 -0.319 0.000 1.019 72 K HN -0.141 nan 8.250 nan 0.000 0.475 73 P HA 0.059 nan 4.420 nan 0.000 0.286 73 P C -1.506 175.606 177.300 -0.313 0.000 1.269 73 P CA -0.337 62.484 63.100 -0.465 0.000 0.787 73 P CB 0.367 31.854 31.700 -0.355 0.000 0.920 74 Y N 2.741 122.781 120.300 -0.433 0.000 2.316 74 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 74 Y C -0.006 175.792 175.900 -0.169 0.000 1.083 74 Y CA 0.312 58.277 58.100 -0.225 0.000 1.206 74 Y CB 0.662 39.047 38.460 -0.125 0.000 1.195 74 Y HN 0.232 nan 8.280 nan 0.000 0.497 75 T N 7.317 121.475 114.554 -0.660 0.000 2.792 75 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 75 T C -1.234 173.167 174.700 -0.498 0.000 0.990 75 T CA -0.903 60.929 62.100 -0.447 0.000 0.960 75 T CB 0.703 69.409 68.868 -0.270 0.000 0.939 75 T HN 0.599 nan 8.240 nan 0.000 0.439 76 K N 2.875 123.103 120.400 -0.286 0.000 2.535 76 K HA 0.448 4.768 4.320 -0.000 0.000 0.250 76 K C -0.866 175.679 176.600 -0.093 0.000 0.948 76 K CA -0.846 55.333 56.287 -0.179 0.000 0.796 76 K CB 1.409 33.845 32.500 -0.106 0.000 1.216 76 K HN 0.315 nan 8.250 nan 0.000 0.432 77 K N 3.644 124.002 120.400 -0.070 0.000 2.258 77 K HA 0.192 4.512 4.320 -0.000 0.000 0.264 77 K C -2.283 174.301 176.600 -0.026 0.000 1.007 77 K CA -1.625 54.635 56.287 -0.044 0.000 0.941 77 K CB 0.286 32.764 32.500 -0.036 0.000 0.966 77 K HN 0.477 nan 8.250 nan 0.000 0.480 78 P HA -0.128 nan 4.420 nan 0.000 0.264 78 P C -0.404 176.893 177.300 -0.005 0.000 1.179 78 P CA 0.095 63.189 63.100 -0.009 0.000 0.763 78 P CB 0.392 32.087 31.700 -0.009 0.000 0.806 79 L N 3.019 124.242 121.223 0.001 0.000 2.525 79 L HA -0.049 4.291 4.340 -0.000 0.000 0.278 79 L C 1.263 178.134 176.870 0.001 0.000 1.218 79 L CA 0.484 55.326 54.840 0.003 0.000 0.878 79 L CB -0.230 41.834 42.059 0.008 0.000 1.127 79 L HN 0.674 nan 8.230 nan 0.000 0.492 80 E N 1.687 121.888 120.200 0.001 0.000 3.628 80 E HA -0.211 4.139 4.350 -0.000 0.000 0.309 80 E C -0.568 176.031 176.600 -0.002 0.000 0.839 80 E CA 0.635 57.035 56.400 -0.000 0.000 1.123 80 E CB -0.819 28.881 29.700 0.001 0.000 1.568 80 E HN 0.522 nan 8.360 nan 0.000 0.440 81 V N -0.489 119.422 119.914 -0.004 0.000 2.973 81 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 81 V C 0.531 176.620 176.094 -0.007 0.000 1.066 81 V CA 0.033 62.330 62.300 -0.006 0.000 1.021 81 V CB 1.542 33.359 31.823 -0.009 0.000 1.076 81 V HN 0.319 nan 8.190 nan 0.000 0.462 82 R N 3.196 123.691 120.500 -0.008 0.000 2.541 82 R HA 0.596 4.936 4.340 -0.000 0.000 0.254 82 R C 0.079 176.372 176.300 -0.010 0.000 1.130 82 R CA -1.004 55.091 56.100 -0.008 0.000 1.152 82 R CB 0.215 30.511 30.300 -0.007 0.000 1.222 82 R HN 0.614 nan 8.270 nan 0.000 0.579 83 M N 0.232 119.826 119.600 -0.010 0.000 2.184 83 M HA 0.138 4.618 4.480 -0.000 0.000 0.296 83 M C 1.116 177.408 176.300 -0.013 0.000 1.165 83 M CA 1.250 56.543 55.300 -0.012 0.000 1.175 83 M CB -0.581 32.013 32.600 -0.011 0.000 1.392 83 M HN 1.012 nan 8.290 nan 0.000 0.457 84 G N 1.020 109.811 108.800 -0.015 0.000 2.692 84 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 84 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 84 G C -0.173 174.717 174.900 -0.016 0.000 1.340 84 G CA 0.025 45.116 45.100 -0.015 0.000 0.896 84 G HN 0.808 nan 8.290 nan 0.000 0.570 85 K N -1.490 118.901 120.400 -0.015 0.000 3.161 85 K HA 0.044 4.364 4.320 -0.000 0.000 0.270 85 K C 1.014 177.603 176.600 -0.018 0.000 1.115 85 K CA 2.164 58.442 56.287 -0.015 0.000 0.789 85 K CB -2.098 30.395 32.500 -0.013 0.000 1.256 85 K HN 2.945 nan 8.250 nan 0.000 0.492 86 G N -0.020 108.768 108.800 -0.020 0.000 2.699 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 86 G C -0.745 174.137 174.900 -0.030 0.000 1.301 86 G CA -0.190 44.895 45.100 -0.024 0.000 0.816 86 G HN 0.303 nan 8.290 nan 0.000 0.595 87 K N 0.296 120.675 120.400 -0.035 0.000 2.270 87 K HA 0.554 4.874 4.320 -0.000 0.000 0.276 87 K C 1.348 177.918 176.600 -0.050 0.000 1.023 87 K CA 0.239 56.499 56.287 -0.045 0.000 0.955 87 K CB 0.406 32.877 32.500 -0.049 0.000 0.975 87 K HN 1.127 nan 8.250 nan 0.000 0.471 88 G N 2.541 111.303 108.800 -0.063 0.000 2.716 88 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.251 88 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.251 88 G C -0.382 174.474 174.900 -0.073 0.000 1.224 88 G CA -0.650 44.410 45.100 -0.066 0.000 0.891 88 G HN 0.855 nan 8.290 nan 0.000 0.561 89 N N -1.619 117.043 118.700 -0.063 0.000 2.322 89 N HA 0.312 5.052 4.740 -0.000 0.000 0.270 89 N C -0.343 175.113 175.510 -0.090 0.000 1.286 89 N CA -0.718 52.297 53.050 -0.059 0.000 0.948 89 N CB 0.388 38.853 38.487 -0.036 0.000 1.164 89 N HN 0.251 nan 8.380 nan 0.000 0.551 90 V N 0.475 120.337 119.914 -0.086 0.000 2.465 90 V HA 0.117 4.237 4.120 -0.000 0.000 0.279 90 V C 1.050 177.087 176.094 -0.094 0.000 1.045 90 V CA -0.314 61.904 62.300 -0.136 0.000 0.938 90 V CB 1.272 32.990 31.823 -0.175 0.000 0.986 90 V HN 0.655 nan 8.190 nan 0.000 0.467 91 E N 2.400 122.548 120.200 -0.086 0.000 2.201 91 E HA 0.277 4.627 4.350 -0.000 0.000 0.193 91 E C 0.779 177.394 176.600 0.024 0.000 0.957 91 E CA 0.993 57.403 56.400 0.016 0.000 0.858 91 E CB 1.167 30.947 29.700 0.134 0.000 0.816 91 E HN 0.918 nan 8.360 nan 0.000 0.475 92 G N -0.989 107.775 108.800 -0.060 0.000 2.348 92 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 92 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 92 G C -1.809 172.886 174.900 -0.342 0.000 1.258 92 G CA -0.801 44.265 45.100 -0.056 0.000 0.868 92 G HN -0.010 nan 8.290 nan 0.000 0.488 93 Y N -1.201 119.088 120.300 -0.018 0.000 2.605 93 Y HA 0.761 5.311 4.550 -0.000 0.000 0.343 93 Y C 0.296 176.129 175.900 -0.111 0.000 1.036 93 Y CA -0.726 57.327 58.100 -0.079 0.000 1.065 93 Y CB 2.449 40.820 38.460 -0.148 0.000 1.288 93 Y HN 0.843 nan 8.280 nan 0.000 0.481 94 V N -1.214 118.695 119.914 -0.009 0.000 3.087 94 V HA 1.008 5.128 4.120 -0.000 0.000 0.306 94 V C -1.133 174.901 176.094 -0.100 0.000 1.187 94 V CA -1.249 61.017 62.300 -0.058 0.000 0.999 94 V CB 1.448 33.237 31.823 -0.058 0.000 1.049 94 V HN 1.045 nan 8.190 nan 0.000 0.431 95 A N 2.408 125.203 122.820 -0.042 0.000 2.312 95 A HA 0.812 5.132 4.320 -0.000 0.000 0.326 95 A C -0.317 177.287 177.584 0.033 0.000 1.172 95 A CA -0.688 51.337 52.037 -0.020 0.000 0.821 95 A CB 1.534 20.550 19.000 0.027 0.000 1.166 95 A HN 1.540 nan 8.150 nan 0.000 0.493 96 V N 3.962 123.896 119.914 0.033 0.000 2.322 96 V HA 0.168 4.288 4.120 -0.000 0.000 0.258 96 V C -0.017 176.147 176.094 0.116 0.000 1.074 96 V CA -0.133 62.244 62.300 0.129 0.000 0.909 96 V CB 0.443 32.328 31.823 0.103 0.000 1.090 96 V HN 0.583 nan 8.190 nan 0.000 0.486 97 V N 6.271 126.257 119.914 0.119 0.000 2.465 97 V HA 0.391 4.511 4.120 -0.000 0.000 0.279 97 V C 0.375 176.501 176.094 0.053 0.000 1.045 97 V CA -0.598 61.739 62.300 0.062 0.000 0.938 97 V CB 1.367 33.207 31.823 0.029 0.000 0.986 97 V HN 0.744 nan 8.190 nan 0.000 0.467 98 K N 4.410 124.826 120.400 0.027 0.000 2.258 98 K HA 0.497 4.817 4.320 -0.000 0.000 0.236 98 K C -2.735 173.858 176.600 -0.011 0.000 1.008 98 K CA -2.105 54.191 56.287 0.014 0.000 0.869 98 K CB 1.635 34.145 32.500 0.016 0.000 1.171 98 K HN 0.314 nan 8.250 nan 0.000 0.447 99 P HA -0.003 nan 4.420 nan 0.000 0.264 99 P C 0.226 177.505 177.300 -0.036 0.000 1.229 99 P CA 0.900 63.982 63.100 -0.029 0.000 0.780 99 P CB 0.250 31.934 31.700 -0.026 0.000 0.808 100 G N 2.547 111.319 108.800 -0.046 0.000 2.336 100 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.194 100 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.194 100 G C 0.334 175.191 174.900 -0.071 0.000 0.999 100 G CA -0.657 44.408 45.100 -0.059 0.000 0.669 100 G HN 0.609 nan 8.290 nan 0.000 0.482 101 R N 1.410 121.875 120.500 -0.059 0.000 2.537 101 R HA 0.498 4.838 4.340 -0.000 0.000 0.280 101 R C 0.159 176.425 176.300 -0.056 0.000 1.058 101 R CA -0.023 56.043 56.100 -0.058 0.000 1.057 101 R CB 0.652 30.933 30.300 -0.031 0.000 0.973 101 R HN 0.261 nan 8.270 nan 0.000 0.438 102 V N 7.963 127.849 119.914 -0.046 0.000 2.353 102 V HA 0.100 4.220 4.120 -0.000 0.000 0.264 102 V C 0.966 177.076 176.094 0.027 0.000 1.049 102 V CA -0.148 62.143 62.300 -0.015 0.000 0.896 102 V CB 0.742 32.569 31.823 0.008 0.000 1.025 102 V HN 0.881 nan 8.190 nan 0.000 0.475 103 M N 4.445 124.041 119.600 -0.007 0.000 2.155 103 M HA 0.268 4.748 4.480 -0.000 0.000 0.258 103 M C 0.498 177.041 176.300 0.405 0.000 1.092 103 M CA 1.805 57.145 55.300 0.067 0.000 1.153 103 M CB 0.049 32.502 32.600 -0.244 0.000 1.316 103 M HN 0.418 nan 8.290 nan 0.000 0.431 104 F N 0.442 120.434 119.950 0.069 0.000 2.525 104 F HA 0.542 5.069 4.527 -0.000 0.000 0.346 104 F C -0.184 175.699 175.800 0.138 0.000 1.072 104 F CA -1.223 56.838 58.000 0.102 0.000 1.033 104 F CB 1.274 40.327 39.000 0.088 0.000 1.324 104 F HN 0.114 nan 8.300 nan 0.000 0.491 105 E N -0.691 119.764 120.200 0.425 0.000 3.097 105 E HA 0.372 4.722 4.350 -0.000 0.000 0.325 105 E C -1.996 174.882 176.600 0.463 0.000 1.093 105 E CA -0.790 55.830 56.400 0.367 0.000 0.893 105 E CB 0.872 30.729 29.700 0.262 0.000 1.209 105 E HN 0.460 nan 8.360 nan 0.000 0.462 106 V N 0.410 120.582 119.914 0.431 0.000 3.503 106 V HA 1.037 5.157 4.120 -0.000 0.000 0.294 106 V C 0.171 176.508 176.094 0.406 0.000 1.102 106 V CA 0.086 62.649 62.300 0.439 0.000 0.979 106 V CB 1.078 33.157 31.823 0.428 0.000 1.240 106 V HN 1.403 nan 8.190 nan 0.000 0.444 107 A N -1.707 121.289 122.820 0.294 0.000 2.550 107 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 107 A C 0.420 178.064 177.584 0.100 0.000 1.001 107 A CA 0.104 52.285 52.037 0.241 0.000 0.660 107 A CB 0.079 19.287 19.000 0.346 0.000 1.308 107 A HN 2.696 nan 8.150 nan 0.000 0.426 108 G N -1.210 107.636 108.800 0.077 0.000 2.155 108 G HA2 0.063 4.023 3.960 -0.000 0.000 0.257 108 G HA3 0.063 4.023 3.960 -0.000 0.000 0.257 108 G C 0.229 175.094 174.900 -0.058 0.000 0.983 108 G CA 0.763 45.870 45.100 0.011 0.000 0.676 108 G HN 1.830 nan 8.290 nan 0.000 0.528 109 V N -0.014 119.868 119.914 -0.053 0.000 3.046 109 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 109 V C 0.946 177.041 176.094 0.001 0.000 1.104 109 V CA -0.225 62.005 62.300 -0.117 0.000 1.006 109 V CB 1.834 33.458 31.823 -0.332 0.000 1.058 109 V HN 0.798 nan 8.190 nan 0.000 0.440 110 T N -0.979 113.572 114.554 -0.006 0.000 2.918 110 T HA 0.127 4.477 4.350 -0.000 0.000 0.302 110 T C 1.021 175.692 174.700 -0.048 0.000 1.045 110 T CA 0.515 62.625 62.100 0.016 0.000 1.114 110 T CB 0.811 69.694 68.868 0.025 0.000 0.965 110 T HN 0.992 nan 8.240 nan 0.000 0.540 111 E N 1.416 121.575 120.200 -0.069 0.000 2.401 111 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 111 E C 1.663 178.126 176.600 -0.228 0.000 1.023 111 E CA 1.419 57.626 56.400 -0.320 0.000 0.859 111 E CB -0.100 29.538 29.700 -0.103 0.000 0.780 111 E HN 0.919 nan 8.360 nan 0.000 0.523 112 E N 0.793 120.945 120.200 -0.080 0.000 2.051 112 E HA -0.205 4.145 4.350 -0.000 0.000 0.189 112 E C 2.080 178.677 176.600 -0.006 0.000 0.979 112 E CA 0.877 57.261 56.400 -0.028 0.000 0.803 112 E CB -0.044 29.670 29.700 0.024 0.000 0.761 112 E HN 0.418 nan 8.360 nan 0.000 0.451 113 Q N 0.033 119.861 119.800 0.046 0.000 2.297 113 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 113 Q C 2.010 178.034 176.000 0.040 0.000 0.962 113 Q CA 0.849 56.737 55.803 0.141 0.000 0.879 113 Q CB 0.112 29.039 28.738 0.315 0.000 0.947 113 Q HN 0.355 nan 8.270 nan 0.000 0.462 114 A N 0.958 123.749 122.820 -0.049 0.000 1.854 114 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 114 A C 2.039 179.548 177.584 -0.124 0.000 1.192 114 A CA 1.053 53.045 52.037 -0.076 0.000 0.611 114 A CB -0.317 18.446 19.000 -0.395 0.000 0.832 114 A HN 0.192 nan 8.150 nan 0.000 0.442 115 M N -0.526 118.966 119.600 -0.180 0.000 2.082 115 M HA -0.181 4.299 4.480 -0.000 0.000 0.258 115 M C 1.991 178.236 176.300 -0.092 0.000 1.069 115 M CA 2.071 57.306 55.300 -0.109 0.000 1.102 115 M CB -1.453 31.095 32.600 -0.087 0.000 1.336 115 M HN 0.518 nan 8.290 nan 0.000 0.404 116 E N 0.226 120.348 120.200 -0.129 0.000 2.047 116 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 116 E C 2.007 178.406 176.600 -0.334 0.000 0.987 116 E CA 1.735 58.041 56.400 -0.158 0.000 0.799 116 E CB -0.352 29.309 29.700 -0.065 0.000 0.752 116 E HN 0.373 nan 8.360 nan 0.000 0.449 117 A N 0.930 123.400 122.820 -0.583 0.000 1.849 117 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 117 A C 2.410 179.877 177.584 -0.194 0.000 1.202 117 A CA 1.922 53.630 52.037 -0.548 0.000 0.629 117 A CB -1.111 17.573 19.000 -0.527 0.000 0.834 117 A HN 0.328 nan 8.150 nan 0.000 0.447 118 L N -1.317 119.862 121.223 -0.072 0.000 1.971 118 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 118 L C 2.838 179.706 176.870 -0.003 0.000 1.072 118 L CA 2.047 56.899 54.840 0.020 0.000 0.758 118 L CB -0.689 41.402 42.059 0.054 0.000 0.889 118 L HN 0.491 nan 8.230 nan 0.000 0.433 119 R N 0.346 120.832 120.500 -0.023 0.000 2.134 119 R HA -0.242 4.098 4.340 -0.000 0.000 0.248 119 R C 2.243 178.578 176.300 0.058 0.000 1.143 119 R CA 1.835 57.927 56.100 -0.014 0.000 0.957 119 R CB -0.196 30.112 30.300 0.014 0.000 0.867 119 R HN 0.279 nan 8.270 nan 0.000 0.441 120 I N 0.558 121.187 120.570 0.098 0.000 2.361 120 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 120 I C 2.464 178.675 176.117 0.157 0.000 1.133 120 I CA 1.425 62.835 61.300 0.183 0.000 1.413 120 I CB -1.460 36.592 38.000 0.087 0.000 1.073 120 I HN 0.284 nan 8.210 nan 0.000 0.424 121 A N 0.845 123.719 122.820 0.091 0.000 1.929 121 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 121 A C 2.444 180.053 177.584 0.042 0.000 1.176 121 A CA 1.464 53.574 52.037 0.122 0.000 0.628 121 A CB -1.238 17.897 19.000 0.225 0.000 0.816 121 A HN 0.410 nan 8.150 nan 0.000 0.444 122 G N -1.898 106.868 108.800 -0.057 0.000 2.535 122 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 122 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 122 G C 1.371 176.169 174.900 -0.169 0.000 1.122 122 G CA 0.939 45.948 45.100 -0.152 0.000 0.769 122 G HN 0.655 nan 8.290 nan 0.000 0.549 123 H N 0.365 119.430 119.070 -0.009 0.000 2.448 123 H HA 0.088 4.644 4.556 -0.000 0.000 0.292 123 H C 2.017 177.346 175.328 0.001 0.000 1.035 123 H CA 0.903 56.949 56.048 -0.004 0.000 1.349 123 H CB 0.360 30.124 29.762 0.002 0.000 1.425 123 H HN 0.192 nan 8.280 nan 0.000 0.539 124 K N 0.834 121.312 120.400 0.130 0.000 2.432 124 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 124 K C 0.639 177.271 176.600 0.052 0.000 1.038 124 K CA 0.178 56.520 56.287 0.092 0.000 0.986 124 K CB 0.237 32.802 32.500 0.108 0.000 0.782 124 K HN 0.213 nan 8.250 nan 0.000 0.485 125 L N 3.236 124.467 121.223 0.012 0.000 2.295 125 L HA 0.217 4.557 4.340 -0.000 0.000 0.285 125 L C -1.446 175.403 176.870 -0.036 0.000 1.035 125 L CA -1.780 53.042 54.840 -0.029 0.000 0.806 125 L CB 1.472 43.471 42.059 -0.101 0.000 1.214 125 L HN -0.175 nan 8.230 nan 0.000 0.426 126 P HA -0.017 nan 4.420 nan 0.000 0.259 126 P C -0.292 176.980 177.300 -0.046 0.000 1.307 126 P CA 0.783 63.864 63.100 -0.032 0.000 0.768 126 P CB -0.256 31.425 31.700 -0.031 0.000 1.199 127 I N -4.850 115.684 120.570 -0.060 0.000 3.074 127 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 127 I C -0.518 175.552 176.117 -0.079 0.000 1.153 127 I CA -1.811 59.449 61.300 -0.067 0.000 0.993 127 I CB 2.101 40.060 38.000 -0.068 0.000 1.237 127 I HN -0.465 nan 8.210 nan 0.000 0.443 128 K N 2.936 123.293 120.400 -0.071 0.000 2.322 128 K HA 0.361 4.681 4.320 -0.000 0.000 0.283 128 K C -0.113 176.437 176.600 -0.083 0.000 1.042 128 K CA -0.027 56.215 56.287 -0.074 0.000 0.958 128 K CB 1.338 33.804 32.500 -0.056 0.000 0.984 128 K HN 0.908 nan 8.250 nan 0.000 0.473 129 T N -0.184 114.313 114.554 -0.095 0.000 2.883 129 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 129 T C -0.453 174.205 174.700 -0.070 0.000 1.041 129 T CA -0.937 61.106 62.100 -0.095 0.000 1.007 129 T CB 2.444 71.237 68.868 -0.125 0.000 1.220 129 T HN 0.468 nan 8.240 nan 0.000 0.552 130 K N -0.214 120.153 120.400 -0.055 0.000 2.556 130 K HA 0.663 4.983 4.320 -0.000 0.000 0.274 130 K C -1.678 174.918 176.600 -0.006 0.000 0.966 130 K CA -0.937 55.334 56.287 -0.028 0.000 0.865 130 K CB 2.127 34.614 32.500 -0.021 0.000 1.444 130 K HN 0.718 nan 8.250 nan 0.000 0.433 131 I N 2.621 123.205 120.570 0.024 0.000 2.750 131 I HA 0.550 4.720 4.170 -0.000 0.000 0.308 131 I C -0.386 175.795 176.117 0.106 0.000 1.016 131 I CA -1.171 60.170 61.300 0.068 0.000 1.098 131 I CB 1.944 39.988 38.000 0.074 0.000 1.279 131 I HN 0.475 nan 8.210 nan 0.000 0.454 132 V N 1.400 121.414 119.914 0.167 0.000 3.188 132 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 132 V C -0.301 175.961 176.094 0.280 0.000 1.232 132 V CA -0.839 61.585 62.300 0.207 0.000 1.043 132 V CB 2.178 34.085 31.823 0.139 0.000 1.068 132 V HN 0.772 nan 8.190 nan 0.000 0.439 133 R N 0.027 120.680 120.500 0.255 0.000 1.758 133 R HA 0.587 4.927 4.340 -0.000 0.000 0.141 133 R C 0.231 176.478 176.300 -0.089 0.000 2.075 133 R CA -0.176 55.926 56.100 0.002 0.000 1.687 133 R CB 0.219 30.479 30.300 -0.066 0.000 1.239 133 R HN 0.705 nan 8.270 nan 0.000 0.477 134 R N 1.158 121.379 120.500 -0.465 0.000 2.413 134 R HA 0.022 4.362 4.340 -0.000 0.000 0.245 134 R C -0.521 175.093 176.300 -1.143 0.000 0.978 134 R CA 0.057 55.538 56.100 -1.031 0.000 1.112 134 R CB 0.456 30.464 30.300 -0.486 0.000 1.342 134 R HN 0.597 nan 8.270 nan 0.000 0.704 135 D N 0.566 120.251 120.400 -1.191 0.000 1.989 135 D HA -0.076 4.564 4.640 -0.000 0.000 0.259 135 D C 1.152 177.246 176.300 -0.344 0.000 0.992 135 D CA 0.578 54.270 54.000 -0.513 0.000 0.912 135 D CB -0.028 40.677 40.800 -0.159 0.000 1.083 135 D HN 0.059 nan 8.370 nan 0.000 0.441 136 A N -0.461 122.344 122.820 -0.026 0.000 2.276 136 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 136 A C 1.177 178.905 177.584 0.240 0.000 1.230 136 A CA -0.384 51.715 52.037 0.103 0.000 0.844 136 A CB -1.360 17.721 19.000 0.135 0.000 0.860 136 A HN 0.483 nan 8.150 nan 0.000 0.486 137 Y N 0.488 120.757 120.300 -0.052 0.000 2.477 137 Y HA 0.026 4.576 4.550 -0.000 0.000 0.303 137 Y C -0.273 175.486 175.900 -0.235 0.000 1.202 137 Y CA -1.002 57.035 58.100 -0.105 0.000 1.282 137 Y CB -0.239 38.173 38.460 -0.080 0.000 1.071 137 Y HN 0.316 nan 8.280 nan 0.000 0.510 138 D N 1.454 121.819 120.400 -0.058 0.000 2.255 138 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 138 D C -0.237 176.000 176.300 -0.104 0.000 1.078 138 D CA -0.079 53.847 54.000 -0.122 0.000 0.896 138 D CB 1.871 42.603 40.800 -0.113 0.000 1.194 138 D HN 0.165 nan 8.370 nan 0.000 0.429 139 E N 0.185 120.309 120.200 -0.127 0.000 4.052 139 E HA 0.438 4.788 4.350 -0.000 0.000 0.219 139 E C -0.791 175.766 176.600 -0.073 0.000 1.166 139 E CA -0.400 55.947 56.400 -0.089 0.000 1.338 139 E CB 0.745 30.383 29.700 -0.103 0.000 1.212 139 E HN 0.513 nan 8.360 nan 0.000 0.432 140 A N 0.305 123.086 122.820 -0.065 0.000 3.120 140 A HA 0.855 5.175 4.320 -0.000 0.000 0.213 140 A C -0.522 177.038 177.584 -0.040 0.000 1.202 140 A CA -0.431 51.572 52.037 -0.056 0.000 0.876 140 A CB 1.166 20.128 19.000 -0.065 0.000 1.456 140 A HN 0.169 nan 8.150 nan 0.000 0.530 141 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 141 Q CB 0.000 28.724 28.738 -0.022 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481