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 1wsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCNELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 L N 1.712 122.951 121.223 0.027 0.000 2.629 2 L HA -0.168 4.172 4.340 -0.000 0.000 0.595 2 L C -0.154 176.731 176.870 0.025 0.000 1.000 2 L CA 1.344 56.202 54.840 0.030 0.000 1.304 2 L CB -0.585 41.493 42.059 0.031 0.000 1.841 2 L HN 0.699 nan 8.230 nan 0.000 0.901 3 K N 3.256 123.656 120.400 0.001 0.000 2.448 3 K HA 0.284 4.604 4.320 -0.000 0.000 0.278 3 K C 0.126 176.730 176.600 0.007 0.000 1.009 3 K CA -0.413 55.879 56.287 0.009 0.000 0.995 3 K CB 0.834 33.213 32.500 -0.202 0.000 0.917 3 K HN 0.556 nan 8.250 nan 0.000 0.481 4 Q N 2.595 122.456 119.800 0.102 0.000 2.256 4 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 4 Q C -1.269 174.795 176.000 0.107 0.000 0.916 4 Q CA -0.826 55.014 55.803 0.061 0.000 0.932 4 Q CB 1.303 30.075 28.738 0.057 0.000 1.207 4 Q HN 0.583 nan 8.270 nan 0.000 0.426 5 V N 3.070 122.983 119.914 -0.002 0.000 2.962 5 V HA 0.433 4.552 4.120 -0.000 0.000 0.313 5 V C -0.985 175.058 176.094 -0.086 0.000 1.099 5 V CA -0.872 61.428 62.300 -0.001 0.000 0.971 5 V CB 2.271 34.036 31.823 -0.095 0.000 1.028 5 V HN 0.836 nan 8.190 nan 0.000 0.430 6 E N 2.874 123.027 120.200 -0.079 0.000 2.176 6 E HA 0.645 4.995 4.350 -0.000 0.000 0.267 6 E C -1.397 175.020 176.600 -0.304 0.000 0.893 6 E CA -0.483 55.772 56.400 -0.241 0.000 0.761 6 E CB 2.666 32.264 29.700 -0.171 0.000 1.133 6 E HN 0.487 nan 8.360 nan 0.000 0.409 7 I N 3.276 123.556 120.570 -0.483 0.000 2.465 7 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 7 I C -0.990 174.817 176.117 -0.517 0.000 1.014 7 I CA -0.737 60.361 61.300 -0.336 0.000 1.093 7 I CB 0.991 38.840 38.000 -0.252 0.000 1.267 7 I HN 0.387 nan 8.210 nan 0.000 0.431 8 F N 3.204 123.173 119.950 0.031 0.000 2.495 8 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 8 F C 0.437 176.285 175.800 0.080 0.000 1.103 8 F CA -0.525 57.509 58.000 0.057 0.000 0.949 8 F CB 2.332 41.376 39.000 0.073 0.000 1.142 8 F HN 0.371 nan 8.300 nan 0.000 0.457 9 T N -1.020 113.689 114.554 0.258 0.000 2.864 9 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 9 T C -1.807 173.023 174.700 0.216 0.000 1.166 9 T CA -0.752 61.474 62.100 0.210 0.000 1.007 9 T CB 2.570 71.528 68.868 0.150 0.000 1.219 9 T HN 0.652 nan 8.240 nan 0.000 0.506 10 D N -0.421 120.102 120.400 0.204 0.000 2.878 10 D HA 0.428 5.068 4.640 -0.000 0.000 0.211 10 D C -0.792 175.622 176.300 0.191 0.000 1.271 10 D CA -0.366 53.752 54.000 0.197 0.000 0.845 10 D CB 2.060 42.965 40.800 0.174 0.000 1.679 10 D HN 1.033 nan 8.370 nan 0.000 0.536 11 G N 0.668 109.571 108.800 0.172 0.000 2.416 11 G HA2 0.548 4.508 3.960 -0.000 0.000 0.329 11 G HA3 0.548 4.508 3.960 -0.000 0.000 0.329 11 G C -1.195 173.780 174.900 0.125 0.000 1.173 11 G CA -0.431 44.760 45.100 0.152 0.000 0.929 11 G HN 0.238 nan 8.290 nan 0.000 0.475 12 S N -0.484 115.277 115.700 0.102 0.000 2.546 12 S HA 0.578 5.048 4.470 -0.000 0.000 0.272 12 S C -1.292 173.338 174.600 0.049 0.000 1.140 12 S CA -0.597 57.649 58.200 0.077 0.000 0.920 12 S CB 1.321 64.564 63.200 0.072 0.000 1.083 12 S HN 1.042 nan 8.310 nan 0.000 0.476 13 C N 5.770 125.088 119.300 0.030 0.000 2.609 13 C HA 0.557 5.017 4.460 -0.000 0.000 0.313 13 C C 1.143 176.137 174.990 0.007 0.000 1.175 13 C CA -0.650 58.372 59.018 0.006 0.000 1.434 13 C CB 0.367 28.092 27.740 -0.025 0.000 2.005 13 C HN 1.042 nan 8.230 nan 0.000 0.471 14 L N 3.923 125.147 121.223 0.002 0.000 2.478 14 L HA 0.287 4.626 4.340 -0.000 0.000 0.223 14 L C 1.397 178.267 176.870 0.000 0.000 1.140 14 L CA 1.181 56.024 54.840 0.005 0.000 0.842 14 L CB -0.445 41.616 42.059 0.004 0.000 0.953 14 L HN 0.919 nan 8.230 nan 0.000 0.452 15 G N -1.221 107.573 108.800 -0.010 0.000 2.846 15 G HA2 0.252 4.212 3.960 -0.000 0.000 0.299 15 G HA3 0.252 4.212 3.960 -0.000 0.000 0.299 15 G C -1.395 173.492 174.900 -0.022 0.000 1.242 15 G CA -0.476 44.618 45.100 -0.010 0.000 0.800 15 G HN 0.008 nan 8.290 nan 0.000 0.538 16 N N 0.829 119.519 118.700 -0.017 0.000 2.824 16 N HA 0.293 5.033 4.740 -0.000 0.000 0.224 16 N C -2.679 172.836 175.510 0.009 0.000 1.418 16 N CA -0.776 52.263 53.050 -0.019 0.000 0.743 16 N CB 1.682 40.166 38.487 -0.005 0.000 1.395 16 N HN 0.459 nan 8.380 nan 0.000 0.548 17 P HA 0.757 nan 4.420 nan 0.000 0.281 17 P C -0.075 177.188 177.300 -0.062 0.000 1.281 17 P CA -0.097 62.951 63.100 -0.087 0.000 0.811 17 P CB 1.975 33.587 31.700 -0.148 0.000 1.154 18 G N -1.097 107.645 108.800 -0.096 0.000 2.322 18 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 18 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 18 G C -3.431 171.441 174.900 -0.047 0.000 1.369 18 G CA -0.882 44.190 45.100 -0.047 0.000 0.821 18 G HN 0.298 nan 8.290 nan 0.000 0.536 19 P HA 0.411 nan 4.420 nan 0.000 0.264 19 P C 0.411 177.716 177.300 0.009 0.000 1.183 19 P CA 0.866 63.968 63.100 0.005 0.000 0.763 19 P CB 1.153 32.856 31.700 0.005 0.000 0.807 20 G N 1.001 109.827 108.800 0.042 0.000 2.708 20 G HA2 0.752 4.712 3.960 -0.000 0.000 0.289 20 G HA3 0.752 4.712 3.960 -0.000 0.000 0.289 20 G C -1.209 173.761 174.900 0.116 0.000 1.416 20 G CA -0.700 44.431 45.100 0.053 0.000 0.829 20 G HN 0.659 nan 8.290 nan 0.000 0.480 21 G N -1.694 107.171 108.800 0.108 0.000 2.660 21 G HA2 0.726 4.686 3.960 -0.000 0.000 0.290 21 G HA3 0.726 4.686 3.960 -0.000 0.000 0.290 21 G C -1.763 173.227 174.900 0.150 0.000 1.432 21 G CA -0.490 44.673 45.100 0.105 0.000 0.807 21 G HN 1.455 nan 8.290 nan 0.000 0.485 22 Y N -1.311 119.071 120.300 0.136 0.000 2.512 22 Y HA 0.852 5.402 4.550 -0.000 0.000 0.348 22 Y C -0.026 175.943 175.900 0.114 0.000 0.990 22 Y CA -1.780 56.386 58.100 0.109 0.000 1.033 22 Y CB 1.935 40.456 38.460 0.102 0.000 1.259 22 Y HN 0.890 nan 8.280 nan 0.000 0.461 23 G N 0.836 109.845 108.800 0.349 0.000 2.617 23 G HA2 0.785 4.745 3.960 -0.000 0.000 0.306 23 G HA3 0.785 4.745 3.960 -0.000 0.000 0.306 23 G C -1.893 173.198 174.900 0.318 0.000 1.360 23 G CA -0.641 44.619 45.100 0.265 0.000 0.983 23 G HN 1.201 nan 8.290 nan 0.000 0.496 24 A N 1.656 124.686 122.820 0.350 0.000 2.549 24 A HA 0.855 5.174 4.320 -0.000 0.000 0.297 24 A C -1.161 176.629 177.584 0.343 0.000 1.061 24 A CA -0.577 51.656 52.037 0.327 0.000 0.690 24 A CB 1.346 20.523 19.000 0.295 0.000 1.287 24 A HN 0.716 nan 8.150 nan 0.000 0.402 25 I N 1.554 122.313 120.570 0.316 0.000 2.545 25 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 25 I C -0.972 175.326 176.117 0.301 0.000 1.040 25 I CA -0.523 60.949 61.300 0.287 0.000 1.068 25 I CB 2.082 40.231 38.000 0.249 0.000 1.251 25 I HN 0.624 nan 8.210 nan 0.000 0.424 26 L N 6.543 127.921 121.223 0.258 0.000 2.316 26 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 26 L C -0.725 176.251 176.870 0.176 0.000 1.006 26 L CA -0.412 54.549 54.840 0.201 0.000 0.836 26 L CB 0.717 42.929 42.059 0.255 0.000 1.221 26 L HN 0.600 nan 8.230 nan 0.000 0.418 27 R N 4.577 125.183 120.500 0.177 0.000 2.338 27 R HA 0.328 4.667 4.340 -0.000 0.000 0.317 27 R C -1.811 174.608 176.300 0.198 0.000 0.968 27 R CA -0.574 55.633 56.100 0.179 0.000 0.849 27 R CB 1.962 32.395 30.300 0.222 0.000 1.128 27 R HN 0.645 nan 8.270 nan 0.000 0.448 28 Y N 2.811 123.131 120.300 0.033 0.000 2.322 28 Y HA 0.151 4.701 4.550 -0.000 0.000 0.324 28 Y C -0.098 175.811 175.900 0.015 0.000 1.027 28 Y CA -0.953 57.155 58.100 0.014 0.000 1.179 28 Y CB 0.992 39.456 38.460 0.008 0.000 1.136 28 Y HN 0.707 nan 8.280 nan 0.000 0.449 29 R N 4.568 124.814 120.500 -0.424 0.000 3.225 29 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 29 R C 0.762 176.918 176.300 -0.240 0.000 0.928 29 R CA 1.586 57.430 56.100 -0.427 0.000 0.632 29 R CB -1.410 28.436 30.300 -0.757 0.000 1.038 29 R HN 1.525 nan 8.270 nan 0.000 0.461 30 G N -0.777 107.957 108.800 -0.111 0.000 3.079 30 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.214 30 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.214 30 G C -0.088 174.796 174.900 -0.027 0.000 1.335 30 G CA 0.053 45.117 45.100 -0.060 0.000 0.822 30 G HN 0.670 nan 8.290 nan 0.000 0.545 31 R N 2.498 122.978 120.500 -0.033 0.000 2.707 31 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 31 R C 0.081 176.409 176.300 0.048 0.000 1.083 31 R CA 0.684 56.788 56.100 0.006 0.000 1.182 31 R CB 0.366 30.673 30.300 0.012 0.000 1.084 31 R HN 0.795 nan 8.270 nan 0.000 0.528 32 E N 0.519 120.744 120.200 0.041 0.000 2.383 32 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 32 E C -1.377 175.230 176.600 0.012 0.000 0.918 32 E CA -1.155 55.279 56.400 0.057 0.000 0.764 32 E CB 2.248 31.985 29.700 0.062 0.000 1.252 32 E HN 0.524 nan 8.360 nan 0.000 0.449 33 K N 1.167 121.568 120.400 0.003 0.000 2.270 33 K HA 0.433 4.752 4.320 -0.000 0.000 0.255 33 K C -0.999 175.465 176.600 -0.227 0.000 0.936 33 K CA -0.801 55.397 56.287 -0.149 0.000 0.809 33 K CB 2.334 34.733 32.500 -0.168 0.000 1.131 33 K HN 0.481 nan 8.250 nan 0.000 0.427 34 T N 2.180 116.522 114.554 -0.354 0.000 2.902 34 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 34 T C -0.929 173.465 174.700 -0.509 0.000 1.009 34 T CA -0.368 61.582 62.100 -0.251 0.000 1.051 34 T CB 0.341 69.136 68.868 -0.122 0.000 0.999 34 T HN 0.244 nan 8.240 nan 0.000 0.474 35 F N 1.070 121.085 119.950 0.107 0.000 2.561 35 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 35 F C 0.253 176.152 175.800 0.165 0.000 1.126 35 F CA -0.680 57.419 58.000 0.165 0.000 0.918 35 F CB 2.304 41.445 39.000 0.235 0.000 1.199 35 F HN 0.505 nan 8.300 nan 0.000 0.444 36 S N 2.116 117.930 115.700 0.189 0.000 2.537 36 S HA 0.933 5.403 4.470 -0.000 0.000 0.271 36 S C -1.735 172.611 174.600 -0.423 0.000 1.148 36 S CA -0.245 57.841 58.200 -0.189 0.000 0.868 36 S CB 1.563 64.705 63.200 -0.097 0.000 1.115 36 S HN 1.244 nan 8.310 nan 0.000 0.461 37 A N 1.968 124.304 122.820 -0.807 0.000 2.577 37 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 37 A C -0.273 177.067 177.584 -0.407 0.000 1.060 37 A CA -0.199 51.514 52.037 -0.540 0.000 0.697 37 A CB 0.996 19.759 19.000 -0.396 0.000 1.281 37 A HN 1.328 nan 8.150 nan 0.000 0.402 38 G N 0.192 108.784 108.800 -0.347 0.000 2.388 38 G HA2 0.627 4.587 3.960 -0.000 0.000 0.330 38 G HA3 0.627 4.587 3.960 -0.000 0.000 0.330 38 G C -1.400 173.269 174.900 -0.385 0.000 1.142 38 G CA -0.368 44.610 45.100 -0.203 0.000 0.908 38 G HN 0.514 nan 8.290 nan 0.000 0.473 39 Y N 0.167 120.446 120.300 -0.037 0.000 2.446 39 Y HA 0.324 4.874 4.550 -0.000 0.000 0.345 39 Y C 1.780 177.662 175.900 -0.030 0.000 0.984 39 Y CA -0.494 57.594 58.100 -0.020 0.000 1.058 39 Y CB 2.367 40.823 38.460 -0.006 0.000 1.220 39 Y HN 0.682 nan 8.280 nan 0.000 0.455 40 T N -1.068 113.543 114.554 0.094 0.000 2.788 40 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 40 T C 0.682 175.405 174.700 0.038 0.000 1.044 40 T CA 1.037 63.166 62.100 0.048 0.000 1.139 40 T CB 0.107 68.997 68.868 0.036 0.000 0.867 40 T HN 0.537 nan 8.240 nan 0.000 0.454 41 R N 0.176 120.700 120.500 0.039 0.000 2.531 41 R HA 0.506 4.846 4.340 -0.000 0.000 0.293 41 R C -1.344 174.838 176.300 -0.196 0.000 1.124 41 R CA -0.146 55.929 56.100 -0.041 0.000 0.945 41 R CB 1.893 32.205 30.300 0.020 0.000 1.195 41 R HN 0.264 nan 8.270 nan 0.000 0.433 42 T N 0.583 114.937 114.554 -0.334 0.000 2.637 42 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 42 T C -1.303 173.088 174.700 -0.514 0.000 1.288 42 T CA -0.121 61.637 62.100 -0.569 0.000 1.040 42 T CB 1.479 70.171 68.868 -0.293 0.000 1.644 42 T HN 0.611 nan 8.240 nan 0.000 0.480 43 T N -0.254 114.063 114.554 -0.396 0.000 2.916 43 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 43 T C 0.812 175.433 174.700 -0.132 0.000 1.055 43 T CA -0.480 61.483 62.100 -0.228 0.000 1.009 43 T CB 1.623 70.386 68.868 -0.176 0.000 1.118 43 T HN 0.549 nan 8.240 nan 0.000 0.497 44 N N 1.346 119.997 118.700 -0.081 0.000 2.120 44 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 44 N C 1.470 176.960 175.510 -0.033 0.000 1.024 44 N CA 2.147 55.179 53.050 -0.031 0.000 0.852 44 N CB -0.617 37.868 38.487 -0.004 0.000 1.003 44 N HN 0.714 nan 8.380 nan 0.000 0.424 45 N N -0.510 118.129 118.700 -0.102 0.000 2.104 45 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 45 N C 1.703 177.182 175.510 -0.052 0.000 1.024 45 N CA 0.949 53.912 53.050 -0.145 0.000 0.853 45 N CB -0.063 38.069 38.487 -0.591 0.000 1.008 45 N HN 0.282 nan 8.380 nan 0.000 0.424 46 R N 0.110 120.553 120.500 -0.095 0.000 2.092 46 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 46 R C 2.078 178.308 176.300 -0.117 0.000 1.119 46 R CA 0.923 56.958 56.100 -0.108 0.000 0.970 46 R CB -0.065 30.162 30.300 -0.121 0.000 0.864 46 R HN 0.242 nan 8.270 nan 0.000 0.440 47 M N 0.109 119.664 119.600 -0.075 0.000 2.175 47 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 47 M C 2.410 178.731 176.300 0.036 0.000 1.063 47 M CA 1.390 56.692 55.300 0.004 0.000 1.119 47 M CB -0.908 31.733 32.600 0.069 0.000 1.377 47 M HN 0.169 nan 8.290 nan 0.000 0.415 48 A N 0.334 123.180 122.820 0.043 0.000 1.902 48 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 48 A C 2.322 179.916 177.584 0.016 0.000 1.181 48 A CA 1.282 53.365 52.037 0.078 0.000 0.623 48 A CB -0.872 18.207 19.000 0.131 0.000 0.818 48 A HN 0.454 nan 8.150 nan 0.000 0.443 49 L N -1.933 119.249 121.223 -0.068 0.000 2.027 49 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 49 L C 2.755 179.515 176.870 -0.184 0.000 1.074 49 L CA 1.693 56.424 54.840 -0.182 0.000 0.745 49 L CB -0.400 41.442 42.059 -0.361 0.000 0.898 49 L HN 0.422 nan 8.230 nan 0.000 0.433 50 M N -0.051 119.417 119.600 -0.220 0.000 2.149 50 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 50 M C 2.277 178.247 176.300 -0.551 0.000 1.064 50 M CA 1.999 57.083 55.300 -0.360 0.000 1.102 50 M CB -0.498 31.891 32.600 -0.352 0.000 1.369 50 M HN 0.228 nan 8.290 nan 0.000 0.408 51 A N -0.476 122.117 122.820 -0.379 0.000 1.883 51 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 51 A C 2.356 179.818 177.584 -0.203 0.000 1.186 51 A CA 2.313 54.184 52.037 -0.276 0.000 0.624 51 A CB -1.447 17.585 19.000 0.054 0.000 0.822 51 A HN 0.608 nan 8.150 nan 0.000 0.444 52 A N -0.332 122.421 122.820 -0.111 0.000 1.898 52 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 52 A C 2.132 179.630 177.584 -0.142 0.000 1.181 52 A CA 1.440 53.431 52.037 -0.077 0.000 0.620 52 A CB -0.608 18.430 19.000 0.064 0.000 0.819 52 A HN 0.487 nan 8.150 nan 0.000 0.442 53 I N -0.422 120.050 120.570 -0.164 0.000 2.127 53 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 53 I C 2.378 178.356 176.117 -0.232 0.000 1.075 53 I CA 1.412 62.615 61.300 -0.163 0.000 1.334 53 I CB -0.323 37.574 38.000 -0.171 0.000 1.040 53 I HN 0.163 nan 8.210 nan 0.000 0.405 54 V N 0.817 120.521 119.914 -0.350 0.000 2.343 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 54 V C 2.644 178.379 176.094 -0.599 0.000 1.051 54 V CA 1.982 64.019 62.300 -0.439 0.000 1.036 54 V CB -1.033 30.487 31.823 -0.505 0.000 0.654 54 V HN 0.509 nan 8.190 nan 0.000 0.451 55 A N -0.277 122.233 122.820 -0.516 0.000 1.877 55 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 55 A C 2.220 179.607 177.584 -0.329 0.000 1.186 55 A CA 1.728 53.478 52.037 -0.479 0.000 0.620 55 A CB -0.528 18.349 19.000 -0.205 0.000 0.822 55 A HN 0.486 nan 8.150 nan 0.000 0.443 56 L N -0.652 120.421 121.223 -0.250 0.000 2.046 56 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 56 L C 2.419 179.235 176.870 -0.091 0.000 1.077 56 L CA 1.564 56.295 54.840 -0.181 0.000 0.747 56 L CB -0.588 41.417 42.059 -0.091 0.000 0.896 56 L HN 0.469 nan 8.230 nan 0.000 0.432 57 E N -0.020 120.109 120.200 -0.119 0.000 2.409 57 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 57 E C 1.969 178.518 176.600 -0.085 0.000 1.024 57 E CA 0.686 57.040 56.400 -0.077 0.000 0.861 57 E CB -0.010 29.634 29.700 -0.093 0.000 0.788 57 E HN 0.474 nan 8.360 nan 0.000 0.521 58 A N 0.738 123.470 122.820 -0.148 0.000 2.169 58 A HA 0.070 4.389 4.320 -0.000 0.000 0.212 58 A C 0.965 178.541 177.584 -0.013 0.000 1.153 58 A CA -0.000 51.997 52.037 -0.067 0.000 0.756 58 A CB -0.043 18.911 19.000 -0.076 0.000 0.813 58 A HN 0.074 nan 8.150 nan 0.000 0.471 59 L N 0.594 121.789 121.223 -0.046 0.000 2.367 59 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 59 L C 0.678 177.548 176.870 0.000 0.000 1.129 59 L CA -0.480 54.334 54.840 -0.045 0.000 0.839 59 L CB 0.761 42.736 42.059 -0.140 0.000 1.133 59 L HN 0.088 nan 8.230 nan 0.000 0.453 60 K N 3.321 123.707 120.400 -0.023 0.000 2.397 60 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 60 K C -0.183 176.383 176.600 -0.057 0.000 1.022 60 K CA 0.121 56.388 56.287 -0.033 0.000 1.141 60 K CB 0.201 32.687 32.500 -0.023 0.000 0.857 60 K HN 0.750 nan 8.250 nan 0.000 0.514 61 E N -1.049 119.119 120.200 -0.053 0.000 2.401 61 E HA 0.232 4.582 4.350 -0.000 0.000 0.280 61 E C -1.334 175.247 176.600 -0.032 0.000 1.039 61 E CA -0.881 55.471 56.400 -0.080 0.000 0.814 61 E CB 0.444 30.125 29.700 -0.032 0.000 1.275 61 E HN 0.049 nan 8.360 nan 0.000 0.448 62 H N -0.401 118.693 119.070 0.041 0.000 2.964 62 H HA 0.269 4.825 4.556 -0.000 0.000 0.328 62 H C -0.456 174.944 175.328 0.119 0.000 1.030 62 H CA 0.601 56.695 56.048 0.077 0.000 1.445 62 H CB 0.408 30.168 29.762 -0.003 0.000 1.449 62 H HN 0.438 nan 8.280 nan 0.000 0.581 63 C N 2.098 121.606 119.300 0.348 0.000 3.154 63 C HA 0.319 4.779 4.460 -0.000 0.000 0.312 63 C C 0.061 175.088 174.990 0.061 0.000 1.349 63 C CA -0.966 58.107 59.018 0.091 0.000 1.518 63 C CB 1.879 29.561 27.740 -0.095 0.000 1.934 63 C HN 0.840 nan 8.230 nan 0.000 0.462 64 E N 0.979 121.173 120.200 -0.011 0.000 2.115 64 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 64 E C -1.464 175.076 176.600 -0.099 0.000 0.987 64 E CA -0.075 56.306 56.400 -0.032 0.000 0.797 64 E CB 0.827 30.514 29.700 -0.022 0.000 1.086 64 E HN 0.493 nan 8.360 nan 0.000 0.397 65 V N 6.591 126.415 119.914 -0.151 0.000 2.459 65 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 65 V C 0.088 176.012 176.094 -0.284 0.000 1.029 65 V CA -0.695 61.459 62.300 -0.243 0.000 0.874 65 V CB 1.588 33.210 31.823 -0.335 0.000 0.985 65 V HN 0.681 nan 8.190 nan 0.000 0.438 66 I N 5.749 126.146 120.570 -0.288 0.000 2.307 66 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 66 I C -0.325 175.532 176.117 -0.433 0.000 1.054 66 I CA -0.101 61.011 61.300 -0.314 0.000 1.218 66 I CB 0.955 38.812 38.000 -0.237 0.000 1.398 66 I HN 0.394 nan 8.210 nan 0.000 0.475 67 L N 5.986 126.891 121.223 -0.531 0.000 2.255 67 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 67 L C 0.217 176.857 176.870 -0.384 0.000 1.046 67 L CA -0.026 54.466 54.840 -0.579 0.000 0.816 67 L CB 1.258 42.741 42.059 -0.961 0.000 1.197 67 L HN 0.526 nan 8.230 nan 0.000 0.427 68 S N 3.476 119.006 115.700 -0.284 0.000 2.442 68 S HA 0.602 5.071 4.470 -0.000 0.000 0.297 68 S C -0.442 174.227 174.600 0.115 0.000 1.131 68 S CA -0.278 57.883 58.200 -0.064 0.000 1.092 68 S CB 1.266 64.463 63.200 -0.006 0.000 0.998 68 S HN 0.713 nan 8.310 nan 0.000 0.478 69 T N 2.025 116.710 114.554 0.218 0.000 2.923 69 T HA 0.382 4.732 4.350 -0.000 0.000 0.311 69 T C -0.736 174.134 174.700 0.283 0.000 1.183 69 T CA -0.640 61.633 62.100 0.289 0.000 1.020 69 T CB 1.358 70.472 68.868 0.410 0.000 1.165 69 T HN 0.732 nan 8.240 nan 0.000 0.482 70 D N 1.778 122.305 120.400 0.212 0.000 2.368 70 D HA 0.147 4.787 4.640 -0.000 0.000 0.218 70 D C 0.489 176.877 176.300 0.146 0.000 1.112 70 D CA -0.225 53.862 54.000 0.146 0.000 0.834 70 D CB 0.212 41.049 40.800 0.062 0.000 0.953 70 D HN 0.280 nan 8.370 nan 0.000 0.505 71 S N 0.675 116.494 115.700 0.198 0.000 2.422 71 S HA 0.080 4.550 4.470 -0.000 0.000 0.283 71 S C 1.095 175.771 174.600 0.125 0.000 1.163 71 S CA -0.434 57.873 58.200 0.178 0.000 1.054 71 S CB 1.366 64.698 63.200 0.220 0.000 0.967 71 S HN 0.127 nan 8.310 nan 0.000 0.499 72 Q N 5.208 125.056 119.800 0.080 0.000 2.170 72 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 72 Q C 1.410 177.405 176.000 -0.009 0.000 0.976 72 Q CA 1.963 57.754 55.803 -0.019 0.000 0.858 72 Q CB -0.488 28.253 28.738 0.005 0.000 0.907 72 Q HN 0.952 nan 8.270 nan 0.000 0.433 73 Y N -0.531 119.788 120.300 0.032 0.000 2.200 73 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 73 Y C 1.802 177.830 175.900 0.212 0.000 1.137 73 Y CA 1.619 59.809 58.100 0.151 0.000 1.163 73 Y CB -0.238 38.364 38.460 0.237 0.000 0.988 73 Y HN 0.022 nan 8.280 nan 0.000 0.518 74 V N 0.997 120.982 119.914 0.118 0.000 2.358 74 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 74 V C 2.547 178.538 176.094 -0.172 0.000 1.047 74 V CA 2.149 64.516 62.300 0.112 0.000 1.035 74 V CB -0.728 31.188 31.823 0.155 0.000 0.658 74 V HN 0.345 nan 8.190 nan 0.000 0.452 75 R N -0.193 120.040 120.500 -0.446 0.000 2.083 75 R HA -0.217 4.122 4.340 -0.000 0.000 0.237 75 R C 2.396 178.097 176.300 -0.997 0.000 1.137 75 R CA 1.973 57.324 56.100 -1.249 0.000 0.951 75 R CB -0.224 29.252 30.300 -1.373 0.000 0.851 75 R HN 0.563 nan 8.270 nan 0.000 0.434 76 Q N -0.970 118.341 119.800 -0.815 0.000 2.084 76 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 76 Q C 2.032 177.152 176.000 -1.467 0.000 0.978 76 Q CA 1.440 56.558 55.803 -1.141 0.000 0.844 76 Q CB -0.138 27.889 28.738 -1.185 0.000 0.898 76 Q HN 0.573 nan 8.270 nan 0.000 0.426 77 G N 1.187 109.385 108.800 -1.004 0.000 2.433 77 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 77 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 77 G C 1.386 175.823 174.900 -0.771 0.000 1.186 77 G CA 0.567 45.096 45.100 -0.952 0.000 0.779 77 G HN 0.157 nan 8.290 nan 0.000 0.543 78 I N 2.032 122.335 120.570 -0.446 0.000 2.099 78 I HA -0.171 3.998 4.170 -0.000 0.000 0.239 78 I C 3.146 179.045 176.117 -0.364 0.000 1.066 78 I CA 2.186 63.304 61.300 -0.304 0.000 1.324 78 I CB -1.593 36.158 38.000 -0.415 0.000 1.037 78 I HN 0.396 nan 8.210 nan 0.000 0.401 79 T N -1.038 113.213 114.554 -0.504 0.000 3.055 79 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 79 T C 1.307 175.723 174.700 -0.475 0.000 1.111 79 T CA 0.863 62.706 62.100 -0.429 0.000 1.118 79 T CB -0.090 68.492 68.868 -0.477 0.000 0.909 79 T HN 0.641 nan 8.240 nan 0.000 0.501 80 Q N -2.069 117.315 119.800 -0.693 0.000 2.089 80 Q HA 0.258 4.598 4.340 -0.000 0.000 0.227 80 Q C 0.858 176.494 176.000 -0.606 0.000 0.774 80 Q CA -0.496 54.911 55.803 -0.660 0.000 0.960 80 Q CB 0.300 28.590 28.738 -0.747 0.000 1.179 80 Q HN 0.516 nan 8.270 nan 0.000 0.460 81 W N -0.198 120.640 121.300 -0.770 0.000 3.231 81 W HA 0.324 4.984 4.660 -0.000 0.000 0.234 81 W C 1.565 177.237 176.519 -1.413 0.000 1.099 81 W CA -0.882 55.697 57.345 -1.278 0.000 1.467 81 W CB -0.212 28.086 29.460 -1.938 0.000 0.800 81 W HN 0.063 nan 8.180 nan 0.000 0.739 82 I N 1.402 121.517 120.570 -0.760 0.000 2.151 82 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 82 I C 2.637 178.628 176.117 -0.210 0.000 1.080 82 I CA 2.477 63.593 61.300 -0.306 0.000 1.339 82 I CB -0.883 37.084 38.000 -0.055 0.000 1.039 82 I HN -0.026 nan 8.210 nan 0.000 0.409 83 H N 1.249 120.158 119.070 -0.269 0.000 2.265 83 H HA -0.203 4.353 4.556 -0.000 0.000 0.295 83 H C 2.043 177.238 175.328 -0.222 0.000 1.084 83 H CA 2.568 58.498 56.048 -0.197 0.000 1.261 83 H CB -0.451 29.211 29.762 -0.167 0.000 1.360 83 H HN 0.403 nan 8.280 nan 0.000 0.487 84 N N -0.294 118.192 118.700 -0.357 0.000 2.166 84 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 84 N C 1.940 177.279 175.510 -0.285 0.000 1.019 84 N CA 1.153 53.986 53.050 -0.361 0.000 0.856 84 N CB -0.575 37.764 38.487 -0.247 0.000 0.993 84 N HN 0.465 nan 8.380 nan 0.000 0.426 85 W N 2.141 123.174 121.300 -0.444 0.000 2.317 85 W HA -0.086 4.574 4.660 -0.000 0.000 0.318 85 W C 2.220 178.094 176.519 -1.076 0.000 1.227 85 W CA 0.745 57.686 57.345 -0.673 0.000 1.269 85 W CB -0.845 28.155 29.460 -0.765 0.000 1.155 85 W HN 0.177 nan 8.180 nan 0.000 0.484 86 K N -0.187 119.685 120.400 -0.880 0.000 2.026 86 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 86 K C 1.541 177.894 176.600 -0.411 0.000 1.048 86 K CA 1.385 57.213 56.287 -0.766 0.000 0.929 86 K CB -0.621 31.660 32.500 -0.366 0.000 0.713 86 K HN -0.057 nan 8.250 nan 0.000 0.439 87 A N 1.657 124.262 122.820 -0.358 0.000 2.958 87 A HA 0.067 4.387 4.320 -0.000 0.000 0.247 87 A C 0.725 178.184 177.584 -0.208 0.000 1.679 87 A CA 0.263 52.139 52.037 -0.267 0.000 1.345 87 A CB -0.568 18.220 19.000 -0.353 0.000 1.013 87 A HN 0.356 nan 8.150 nan 0.000 0.641 88 R N -1.003 119.386 120.500 -0.185 0.000 2.447 88 R HA 0.123 4.463 4.340 -0.000 0.000 0.160 88 R C 0.805 177.066 176.300 -0.066 0.000 0.549 88 R CA 0.709 56.745 56.100 -0.107 0.000 0.767 88 R CB -0.716 29.532 30.300 -0.087 0.000 1.247 88 R HN 1.207 nan 8.270 nan 0.000 0.535 89 G N 1.133 109.889 108.800 -0.072 0.000 2.225 89 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 89 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 89 G C -0.292 174.721 174.900 0.188 0.000 1.024 89 G CA 0.509 45.648 45.100 0.064 0.000 0.784 89 G HN 0.497 nan 8.290 nan 0.000 0.507 90 W N -1.693 119.607 121.300 0.001 0.000 5.822 90 W HA -0.135 4.525 4.660 -0.000 0.000 0.422 90 W C 0.587 177.029 176.519 -0.128 0.000 1.673 90 W CA 1.075 58.370 57.345 -0.083 0.000 0.989 90 W CB -1.519 27.868 29.460 -0.122 0.000 2.899 90 W HN 0.525 nan 8.180 nan 0.000 1.375 91 K N -0.435 120.001 120.400 0.060 0.000 2.502 91 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 91 K C 0.792 177.430 176.600 0.063 0.000 0.938 91 K CA -0.454 55.851 56.287 0.031 0.000 0.819 91 K CB 2.106 34.622 32.500 0.027 0.000 1.333 91 K HN -0.031 nan 8.250 nan 0.000 0.434 92 T N -1.250 113.327 114.554 0.038 0.000 3.568 92 T HA 0.136 4.486 4.350 -0.000 0.000 0.406 92 T C 1.523 176.238 174.700 0.026 0.000 1.191 92 T CA 0.320 62.455 62.100 0.057 0.000 1.041 92 T CB 0.060 68.932 68.868 0.007 0.000 1.593 92 T HN 0.581 nan 8.240 nan 0.000 0.529 93 A N 1.837 124.656 122.820 -0.001 0.000 1.834 93 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 93 A C 1.456 179.034 177.584 -0.010 0.000 1.203 93 A CA 1.776 53.806 52.037 -0.012 0.000 0.621 93 A CB -1.584 17.404 19.000 -0.020 0.000 0.841 93 A HN 0.986 nan 8.150 nan 0.000 0.446 94 D N 0.081 120.474 120.400 -0.011 0.000 2.845 94 D HA 0.273 4.912 4.640 -0.000 0.000 0.235 94 D C -0.648 175.647 176.300 -0.008 0.000 1.158 94 D CA -0.513 53.481 54.000 -0.010 0.000 0.990 94 D CB -0.327 40.466 40.800 -0.011 0.000 1.094 94 D HN 0.134 nan 8.370 nan 0.000 0.486 95 K N 1.083 121.481 120.400 -0.005 0.000 5.163 95 K HA -0.249 4.070 4.320 -0.000 0.000 0.320 95 K C -0.573 176.024 176.600 -0.005 0.000 0.822 95 K CA 0.831 57.117 56.287 -0.002 0.000 0.981 95 K CB -1.386 31.112 32.500 -0.003 0.000 1.877 95 K HN 0.598 nan 8.250 nan 0.000 0.400 96 K N 0.934 121.330 120.400 -0.006 0.000 2.523 96 K HA 0.340 4.660 4.320 -0.000 0.000 0.257 96 K C -2.760 173.825 176.600 -0.026 0.000 0.932 96 K CA -2.258 54.020 56.287 -0.016 0.000 0.812 96 K CB 2.541 35.029 32.500 -0.021 0.000 1.326 96 K HN -0.105 nan 8.250 nan 0.000 0.433 97 P HA -0.098 nan 4.420 nan 0.000 0.262 97 P C -0.535 176.710 177.300 -0.093 0.000 1.182 97 P CA -0.308 62.760 63.100 -0.053 0.000 0.761 97 P CB 0.328 31.997 31.700 -0.051 0.000 0.795 98 V N 1.337 121.152 119.914 -0.165 0.000 2.649 98 V HA 0.337 4.456 4.120 -0.000 0.000 0.292 98 V C 0.477 176.453 176.094 -0.197 0.000 1.055 98 V CA -0.848 61.277 62.300 -0.291 0.000 1.023 98 V CB 0.680 32.025 31.823 -0.796 0.000 0.992 98 V HN 0.259 nan 8.190 nan 0.000 0.480 99 K N 3.925 124.264 120.400 -0.103 0.000 2.451 99 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 99 K C 0.465 177.152 176.600 0.144 0.000 1.020 99 K CA 0.799 57.102 56.287 0.028 0.000 1.008 99 K CB -0.251 32.308 32.500 0.098 0.000 0.917 99 K HN 1.017 nan 8.250 nan 0.000 0.478 100 N N 1.517 120.291 118.700 0.123 0.000 2.754 100 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 100 N C 0.842 176.447 175.510 0.159 0.000 1.093 100 N CA 0.863 54.013 53.050 0.167 0.000 0.699 100 N CB -1.670 36.992 38.487 0.291 0.000 1.016 100 N HN 0.412 nan 8.380 nan 0.000 0.552 101 V N 1.052 120.958 119.914 -0.013 0.000 2.392 101 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 101 V C 2.258 178.223 176.094 -0.215 0.000 1.059 101 V CA 2.767 64.965 62.300 -0.171 0.000 1.051 101 V CB -0.098 31.580 31.823 -0.242 0.000 0.658 101 V HN 0.525 nan 8.190 nan 0.000 0.455 102 D N -0.365 119.950 120.400 -0.140 0.000 2.123 102 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 102 D C 2.002 178.226 176.300 -0.126 0.000 0.992 102 D CA 2.010 55.926 54.000 -0.140 0.000 0.833 102 D CB -0.517 40.227 40.800 -0.092 0.000 0.954 102 D HN 0.523 nan 8.370 nan 0.000 0.455 103 L N -1.568 119.591 121.223 -0.106 0.000 2.209 103 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 103 L C 2.615 179.421 176.870 -0.107 0.000 1.094 103 L CA 0.415 55.169 54.840 -0.143 0.000 0.790 103 L CB -0.437 41.495 42.059 -0.213 0.000 0.932 103 L HN 0.037 nan 8.230 nan 0.000 0.447 104 W N 0.706 121.978 121.300 -0.047 0.000 2.381 104 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 104 W C 2.734 179.211 176.519 -0.070 0.000 1.205 104 W CA 0.645 58.020 57.345 0.049 0.000 1.285 104 W CB -0.065 29.481 29.460 0.144 0.000 1.133 104 W HN 0.140 nan 8.180 nan 0.000 0.521 105 Q N -0.097 119.580 119.800 -0.204 0.000 2.119 105 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 105 Q C 2.216 178.177 176.000 -0.065 0.000 0.972 105 Q CA 1.277 56.855 55.803 -0.375 0.000 0.847 105 Q CB -0.353 27.972 28.738 -0.688 0.000 0.903 105 Q HN 0.288 nan 8.270 nan 0.000 0.433 106 R N 0.425 120.889 120.500 -0.060 0.000 2.092 106 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 106 R C 2.153 178.475 176.300 0.037 0.000 1.119 106 R CA 0.738 56.823 56.100 -0.024 0.000 0.970 106 R CB -0.078 30.187 30.300 -0.058 0.000 0.864 106 R HN 0.195 nan 8.270 nan 0.000 0.440 107 L N 1.016 122.291 121.223 0.086 0.000 2.044 107 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 107 L C 1.691 178.707 176.870 0.242 0.000 1.075 107 L CA 2.259 57.190 54.840 0.152 0.000 0.747 107 L CB -0.692 41.483 42.059 0.193 0.000 0.903 107 L HN 0.164 nan 8.230 nan 0.000 0.435 108 D N -0.459 120.140 120.400 0.332 0.000 2.133 108 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 108 D C 2.083 178.526 176.300 0.238 0.000 0.997 108 D CA 1.569 55.788 54.000 0.365 0.000 0.840 108 D CB -0.042 41.067 40.800 0.516 0.000 0.947 108 D HN 0.469 nan 8.370 nan 0.000 0.452 109 A N 0.131 123.053 122.820 0.169 0.000 1.933 109 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 109 A C 2.332 179.958 177.584 0.069 0.000 1.175 109 A CA 2.023 54.122 52.037 0.104 0.000 0.628 109 A CB -0.888 18.148 19.000 0.060 0.000 0.814 109 A HN 0.351 nan 8.150 nan 0.000 0.444 110 A N -0.545 122.321 122.820 0.076 0.000 1.970 110 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 110 A C 2.084 179.730 177.584 0.104 0.000 1.170 110 A CA 1.045 53.120 52.037 0.063 0.000 0.645 110 A CB -0.446 18.586 19.000 0.053 0.000 0.816 110 A HN 0.438 nan 8.150 nan 0.000 0.447 111 L N -0.593 120.716 121.223 0.143 0.000 2.093 111 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 111 L C 2.636 179.573 176.870 0.111 0.000 1.085 111 L CA 1.004 55.940 54.840 0.160 0.000 0.755 111 L CB -0.593 41.617 42.059 0.252 0.000 0.904 111 L HN 0.481 nan 8.230 nan 0.000 0.435 112 G N -1.351 107.505 108.800 0.092 0.000 2.625 112 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 112 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 112 G C 1.478 176.369 174.900 -0.014 0.000 1.132 112 G CA 0.031 45.168 45.100 0.060 0.000 0.782 112 G HN 0.279 nan 8.290 nan 0.000 0.538 113 Q N -0.180 119.532 119.800 -0.145 0.000 2.424 113 Q HA 0.072 4.412 4.340 -0.000 0.000 0.204 113 Q C 0.193 175.822 176.000 -0.618 0.000 0.933 113 Q CA 0.639 56.192 55.803 -0.418 0.000 0.929 113 Q CB 0.298 28.610 28.738 -0.711 0.000 1.037 113 Q HN 0.593 nan 8.270 nan 0.000 0.511 114 H N -1.324 117.782 119.070 0.060 0.000 2.941 114 H HA 0.328 4.884 4.556 -0.000 0.000 0.344 114 H C -0.877 174.454 175.328 0.004 0.000 1.235 114 H CA -0.821 55.246 56.048 0.031 0.000 1.149 114 H CB 0.887 30.621 29.762 -0.046 0.000 1.885 114 H HN -0.187 nan 8.280 nan 0.000 0.558 115 Q N 1.657 121.530 119.800 0.122 0.000 2.377 115 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 115 Q C -0.721 175.269 176.000 -0.016 0.000 1.005 115 Q CA -0.338 55.488 55.803 0.038 0.000 0.912 115 Q CB -0.101 28.649 28.738 0.020 0.000 1.223 115 Q HN 0.315 nan 8.270 nan 0.000 0.459 116 I N 3.360 123.904 120.570 -0.042 0.000 2.396 116 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 116 I C -0.072 175.939 176.117 -0.176 0.000 0.999 116 I CA -0.417 60.776 61.300 -0.179 0.000 1.310 116 I CB 1.299 39.160 38.000 -0.232 0.000 1.404 116 I HN 0.508 nan 8.210 nan 0.000 0.496 117 K N 5.849 126.079 120.400 -0.284 0.000 2.626 117 K HA 0.267 4.587 4.320 -0.000 0.000 0.223 117 K C -1.316 175.095 176.600 -0.315 0.000 0.992 117 K CA -0.487 55.681 56.287 -0.199 0.000 1.024 117 K CB 1.072 33.484 32.500 -0.148 0.000 1.225 117 K HN 0.359 nan 8.250 nan 0.000 0.498 118 W N 2.013 123.106 121.300 -0.346 0.000 2.181 118 W HA 0.075 4.735 4.660 -0.000 0.000 0.335 118 W C 0.674 176.723 176.519 -0.783 0.000 1.310 118 W CA 0.057 56.991 57.345 -0.686 0.000 1.226 118 W CB 0.569 29.359 29.460 -1.116 0.000 1.155 118 W HN 0.426 nan 8.180 nan 0.000 0.565 119 E N 3.418 123.332 120.200 -0.477 0.000 2.207 119 E HA 0.169 4.519 4.350 -0.000 0.000 0.250 119 E C -1.529 174.949 176.600 -0.204 0.000 0.890 119 E CA -0.720 55.499 56.400 -0.302 0.000 0.749 119 E CB 0.341 29.964 29.700 -0.128 0.000 1.193 119 E HN 0.476 nan 8.360 nan 0.000 0.423 120 W N 5.642 127.023 121.300 0.135 0.000 2.507 120 W HA 0.243 4.903 4.660 -0.000 0.000 0.334 120 W C 0.423 176.977 176.519 0.059 0.000 1.165 120 W CA -0.958 56.437 57.345 0.083 0.000 1.460 120 W CB 0.465 29.942 29.460 0.029 0.000 1.404 120 W HN 0.180 nan 8.180 nan 0.000 0.435 121 V N 1.089 121.138 119.914 0.226 0.000 2.716 121 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 121 V C -0.135 175.976 176.094 0.029 0.000 1.053 121 V CA -1.697 60.642 62.300 0.064 0.000 0.984 121 V CB 1.584 33.298 31.823 -0.182 0.000 1.021 121 V HN 0.375 nan 8.190 nan 0.000 0.467 122 K N 3.935 124.333 120.400 -0.004 0.000 2.229 122 K HA 0.673 4.992 4.320 -0.000 0.000 0.247 122 K C 0.516 177.073 176.600 -0.071 0.000 1.117 122 K CA 0.622 56.906 56.287 -0.004 0.000 1.036 122 K CB 0.338 32.859 32.500 0.036 0.000 1.654 122 K HN 1.649 nan 8.250 nan 0.000 0.405 123 G N 1.289 110.015 108.800 -0.124 0.000 2.855 123 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.352 123 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.352 123 G C 0.404 175.168 174.900 -0.227 0.000 1.415 123 G CA -0.359 44.586 45.100 -0.259 0.000 0.871 123 G HN 0.605 nan 8.290 nan 0.000 0.543 124 H N 0.445 119.521 119.070 0.010 0.000 2.269 124 H HA 0.183 4.738 4.556 -0.000 0.000 0.299 124 H C 2.886 178.310 175.328 0.160 0.000 1.058 124 H CA 2.582 58.658 56.048 0.047 0.000 1.246 124 H CB -1.284 28.512 29.762 0.058 0.000 1.376 124 H HN 2.121 nan 8.280 nan 0.000 0.503 125 A N 0.286 123.252 122.820 0.242 0.000 5.065 125 A HA -0.311 4.009 4.320 -0.000 0.000 0.353 125 A C 2.099 179.805 177.584 0.203 0.000 1.666 125 A CA 2.810 54.963 52.037 0.193 0.000 0.694 125 A CB -1.936 17.163 19.000 0.165 0.000 1.495 125 A HN 0.826 nan 8.150 nan 0.000 0.410 126 G N -1.245 107.702 108.800 0.245 0.000 3.820 126 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 126 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 126 G C -0.266 174.561 174.900 -0.122 0.000 1.152 126 G CA 0.712 45.837 45.100 0.041 0.000 0.921 126 G HN 0.846 nan 8.290 nan 0.000 0.544 127 H N 0.169 119.262 119.070 0.039 0.000 2.736 127 H HA 0.309 4.865 4.556 -0.000 0.000 0.271 127 H C -1.886 173.407 175.328 -0.059 0.000 1.184 127 H CA -2.167 53.883 56.048 0.003 0.000 1.378 127 H CB 1.726 31.525 29.762 0.063 0.000 1.428 127 H HN -0.006 nan 8.280 nan 0.000 0.500 128 P HA -0.258 nan 4.420 nan 0.000 0.217 128 P C 1.018 178.232 177.300 -0.143 0.000 1.158 128 P CA 1.559 64.611 63.100 -0.080 0.000 0.887 128 P CB 0.582 32.218 31.700 -0.108 0.000 0.792 129 E N -0.746 119.259 120.200 -0.324 0.000 2.031 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 129 E C 1.794 178.278 176.600 -0.194 0.000 0.994 129 E CA 1.569 57.689 56.400 -0.466 0.000 0.800 129 E CB -1.169 27.661 29.700 -1.450 0.000 0.752 129 E HN 0.342 nan 8.360 nan 0.000 0.447 130 N N 0.598 119.252 118.700 -0.077 0.000 2.166 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 130 N C 1.592 177.129 175.510 0.045 0.000 1.019 130 N CA 1.050 54.165 53.050 0.108 0.000 0.856 130 N CB -0.049 38.554 38.487 0.192 0.000 0.993 130 N HN 0.039 nan 8.380 nan 0.000 0.426 131 E N 0.825 121.036 120.200 0.019 0.000 2.085 131 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 131 E C 1.970 178.497 176.600 -0.122 0.000 0.994 131 E CA 0.898 57.250 56.400 -0.081 0.000 0.801 131 E CB -0.043 29.657 29.700 -0.000 0.000 0.743 131 E HN 0.254 nan 8.360 nan 0.000 0.453 132 R N -0.404 120.053 120.500 -0.071 0.000 2.081 132 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 132 R C 2.598 178.879 176.300 -0.031 0.000 1.131 132 R CA 1.585 57.652 56.100 -0.055 0.000 0.960 132 R CB -0.446 29.822 30.300 -0.053 0.000 0.856 132 R HN 0.196 nan 8.270 nan 0.000 0.436 133 C N 0.059 119.361 119.300 0.004 0.000 2.425 133 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 133 C C 2.375 177.375 174.990 0.016 0.000 1.280 133 C CA 1.057 60.110 59.018 0.059 0.000 1.744 133 C CB -1.239 26.582 27.740 0.134 0.000 1.989 133 C HN 0.618 nan 8.230 nan 0.000 0.491 134 N N 0.890 119.542 118.700 -0.080 0.000 2.120 134 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 134 N C 1.662 177.109 175.510 -0.106 0.000 1.024 134 N CA 1.555 54.511 53.050 -0.156 0.000 0.852 134 N CB -0.228 37.903 38.487 -0.594 0.000 1.003 134 N HN 0.567 nan 8.380 nan 0.000 0.424 135 E N -0.007 120.130 120.200 -0.106 0.000 2.058 135 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 135 E C 2.028 178.604 176.600 -0.039 0.000 0.997 135 E CA 1.079 57.439 56.400 -0.067 0.000 0.801 135 E CB -0.215 29.450 29.700 -0.059 0.000 0.746 135 E HN 0.426 nan 8.360 nan 0.000 0.450 136 L N 0.602 121.810 121.223 -0.025 0.000 2.046 136 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 136 L C 2.615 179.472 176.870 -0.021 0.000 1.077 136 L CA 0.964 55.794 54.840 -0.018 0.000 0.747 136 L CB -0.476 41.588 42.059 0.008 0.000 0.896 136 L HN 0.143 nan 8.230 nan 0.000 0.432 137 A N 0.132 122.954 122.820 0.004 0.000 1.877 137 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 137 A C 2.395 179.980 177.584 0.002 0.000 1.186 137 A CA 1.417 53.465 52.037 0.019 0.000 0.620 137 A CB -0.442 18.599 19.000 0.069 0.000 0.822 137 A HN 0.305 nan 8.150 nan 0.000 0.443 138 R N -0.575 119.923 120.500 -0.004 0.000 2.081 138 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 138 R C 2.511 178.801 176.300 -0.016 0.000 1.131 138 R CA 1.186 57.283 56.100 -0.005 0.000 0.960 138 R CB -0.516 29.778 30.300 -0.009 0.000 0.856 138 R HN 0.510 nan 8.270 nan 0.000 0.436 139 A N 1.398 124.202 122.820 -0.026 0.000 1.908 139 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 139 A C 2.378 179.936 177.584 -0.044 0.000 1.181 139 A CA 1.833 53.850 52.037 -0.033 0.000 0.627 139 A CB -0.609 18.368 19.000 -0.037 0.000 0.818 139 A HN 0.412 nan 8.150 nan 0.000 0.445 140 A N -0.354 122.432 122.820 -0.057 0.000 1.930 140 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 140 A C 2.458 180.010 177.584 -0.055 0.000 1.175 140 A CA 1.813 53.801 52.037 -0.082 0.000 0.627 140 A CB -0.898 18.020 19.000 -0.136 0.000 0.815 140 A HN 1.060 nan 8.150 nan 0.000 0.443 141 A N -0.889 121.916 122.820 -0.024 0.000 1.972 141 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 141 A C 2.045 179.622 177.584 -0.012 0.000 1.169 141 A CA 1.680 53.715 52.037 -0.003 0.000 0.635 141 A CB -0.412 18.594 19.000 0.010 0.000 0.810 141 A HN 0.440 nan 8.150 nan 0.000 0.446 142 M N -0.969 118.619 119.600 -0.018 0.000 2.595 142 M HA 0.066 4.546 4.480 -0.000 0.000 0.248 142 M C 0.710 176.995 176.300 -0.025 0.000 1.119 142 M CA 0.700 55.990 55.300 -0.018 0.000 1.079 142 M CB -0.746 31.844 32.600 -0.017 0.000 1.472 142 M HN 0.601 nan 8.290 nan 0.000 0.501 143 N N 1.366 120.043 118.700 -0.037 0.000 2.687 143 N HA 0.170 4.910 4.740 -0.000 0.000 0.275 143 N C -2.732 172.738 175.510 -0.066 0.000 1.789 143 N CA -0.985 52.038 53.050 -0.046 0.000 0.806 143 N CB 1.495 39.953 38.487 -0.048 0.000 1.256 143 N HN -0.072 nan 8.380 nan 0.000 0.500 144 P HA 0.089 nan 4.420 nan 0.000 0.271 144 P C 0.370 177.608 177.300 -0.103 0.000 1.220 144 P CA 0.264 63.311 63.100 -0.087 0.000 0.768 144 P CB 1.548 33.222 31.700 -0.042 0.000 0.848 145 T N 0.103 114.558 114.554 -0.164 0.000 3.043 145 T HA 0.331 4.681 4.350 -0.000 0.000 0.272 145 T C 0.495 175.099 174.700 -0.161 0.000 0.990 145 T CA -0.095 61.922 62.100 -0.139 0.000 0.897 145 T CB -0.026 68.763 68.868 -0.132 0.000 1.111 145 T HN 0.223 nan 8.240 nan 0.000 0.529 146 L N 0.703 121.772 121.223 -0.255 0.000 2.327 146 L HA 0.676 5.016 4.340 -0.000 0.000 0.258 146 L C -0.651 176.175 176.870 -0.073 0.000 1.024 146 L CA -1.193 53.510 54.840 -0.229 0.000 0.825 146 L CB 2.577 44.359 42.059 -0.461 0.000 1.386 146 L HN 0.143 nan 8.230 nan 0.000 0.417 147 E N 0.463 120.709 120.200 0.076 0.000 2.179 147 E HA 0.109 4.459 4.350 -0.000 0.000 0.275 147 E C -1.239 175.566 176.600 0.343 0.000 0.945 147 E CA -0.687 55.819 56.400 0.177 0.000 0.792 147 E CB 1.588 31.353 29.700 0.108 0.000 1.125 147 E HN 0.468 nan 8.360 nan 0.000 0.397 148 D N 3.638 124.236 120.400 0.330 0.000 2.470 148 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 148 D C 0.461 176.851 176.300 0.151 0.000 1.196 148 D CA 0.124 54.236 54.000 0.186 0.000 0.979 148 D CB 0.554 41.341 40.800 -0.021 0.000 1.059 148 D HN 0.453 nan 8.370 nan 0.000 0.515 149 T N 2.085 116.721 114.554 0.138 0.000 2.685 149 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 149 T C 1.672 176.411 174.700 0.066 0.000 1.034 149 T CA 1.639 63.795 62.100 0.093 0.000 1.149 149 T CB -0.115 68.798 68.868 0.076 0.000 0.860 149 T HN 0.560 nan 8.240 nan 0.000 0.449 150 G N -0.958 107.873 108.800 0.052 0.000 3.026 150 G HA2 0.074 4.034 3.960 -0.000 0.000 0.208 150 G HA3 0.074 4.034 3.960 -0.000 0.000 0.208 150 G C 0.069 175.002 174.900 0.055 0.000 1.169 150 G CA -0.268 44.848 45.100 0.026 0.000 0.788 150 G HN 0.544 nan 8.290 nan 0.000 0.533 151 Y N 0.819 121.100 120.300 -0.032 0.000 2.330 151 Y HA 0.480 5.029 4.550 -0.000 0.000 0.336 151 Y C 0.868 176.759 175.900 -0.015 0.000 1.036 151 Y CA -0.796 57.286 58.100 -0.030 0.000 1.125 151 Y CB 1.599 40.039 38.460 -0.034 0.000 1.194 151 Y HN 0.139 nan 8.280 nan 0.000 0.469 152 Q N 3.104 122.509 119.800 -0.659 0.000 2.341 152 Q HA 0.409 4.749 4.340 -0.000 0.000 0.173 152 Q C -0.426 175.215 176.000 -0.598 0.000 0.659 152 Q CA 0.294 55.836 55.803 -0.435 0.000 0.776 152 Q CB 0.434 29.024 28.738 -0.247 0.000 1.108 152 Q HN 0.493 nan 8.270 nan 0.000 0.538 153 V N -0.139 119.468 119.914 -0.512 0.000 6.955 153 V HA 0.133 4.253 4.120 -0.000 0.000 0.256 153 V C -1.043 174.887 176.094 -0.273 0.000 1.615 153 V CA -0.374 61.725 62.300 -0.336 0.000 0.750 153 V CB 0.231 31.961 31.823 -0.155 0.000 1.819 153 V HN 0.752 nan 8.190 nan 0.000 0.345 154 E N 0.663 120.781 120.200 -0.137 0.000 2.197 154 E HA -0.180 4.170 4.350 -0.000 0.000 0.184 154 E C -0.595 175.983 176.600 -0.037 0.000 1.439 154 E CA 0.448 56.800 56.400 -0.080 0.000 0.688 154 E CB -1.986 27.662 29.700 -0.086 0.000 1.090 154 E HN 1.029 nan 8.360 nan 0.000 0.341 155 V N 0.000 119.911 119.914 -0.004 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.323 62.300 0.039 0.000 1.235 155 V CB 0.000 31.886 31.823 0.105 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556