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 1yij_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 1.883 117.577 115.700 -0.010 0.000 2.713 2 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 2 S C 1.403 175.994 174.600 -0.016 0.000 1.161 2 S CA -0.898 57.296 58.200 -0.010 0.000 0.999 2 S CB 1.858 65.054 63.200 -0.006 0.000 1.039 2 S HN 0.780 nan 8.310 nan 0.000 0.548 3 K N 0.947 121.338 120.400 -0.016 0.000 2.032 3 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 3 K C 1.991 178.570 176.600 -0.035 0.000 1.048 3 K CA 1.516 57.789 56.287 -0.023 0.000 0.927 3 K CB -0.328 32.164 32.500 -0.014 0.000 0.712 3 K HN 0.637 nan 8.250 nan 0.000 0.441 4 K N 0.497 120.886 120.400 -0.019 0.000 2.074 4 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 4 K C 2.079 178.657 176.600 -0.036 0.000 1.048 4 K CA 1.654 57.931 56.287 -0.016 0.000 0.926 4 K CB -0.105 32.401 32.500 0.011 0.000 0.713 4 K HN -0.046 nan 8.250 nan 0.000 0.444 5 K N 1.229 121.613 120.400 -0.026 0.000 2.442 5 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 5 K C 1.251 177.825 176.600 -0.044 0.000 1.042 5 K CA 1.198 57.470 56.287 -0.026 0.000 0.958 5 K CB 0.105 32.596 32.500 -0.015 0.000 0.766 5 K HN 0.040 nan 8.250 nan 0.000 0.474 6 R N -0.569 119.893 120.500 -0.063 0.000 2.362 6 R HA 0.121 4.461 4.340 -0.000 0.000 0.227 6 R C 1.108 177.333 176.300 -0.125 0.000 0.905 6 R CA -0.065 55.991 56.100 -0.073 0.000 1.067 6 R CB 0.390 30.657 30.300 -0.055 0.000 1.078 6 R HN 0.153 nan 8.270 nan 0.000 0.516 7 Q N 0.534 120.208 119.800 -0.211 0.000 2.245 7 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 7 Q C 0.416 176.212 176.000 -0.340 0.000 0.955 7 Q CA 0.734 56.272 55.803 -0.441 0.000 0.870 7 Q CB 0.105 28.270 28.738 -0.955 0.000 0.945 7 Q HN 0.072 nan 8.270 nan 0.000 0.461 8 R N 0.672 121.082 120.500 -0.150 0.000 2.480 8 R HA 0.107 4.447 4.340 -0.000 0.000 0.303 8 R C 0.981 177.265 176.300 -0.026 0.000 0.985 8 R CA 1.113 57.198 56.100 -0.026 0.000 1.051 8 R CB -0.290 30.012 30.300 0.003 0.000 0.935 8 R HN 0.518 nan 8.270 nan 0.000 0.410 9 G N 1.156 109.962 108.800 0.009 0.000 2.238 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 9 G C 0.803 175.706 174.900 0.005 0.000 0.996 9 G CA 0.376 45.479 45.100 0.005 0.000 0.632 9 G HN 0.595 nan 8.290 nan 0.000 0.503 10 S N 0.311 116.006 115.700 -0.008 0.000 2.527 10 S HA 0.212 4.682 4.470 -0.000 0.000 0.222 10 S C 1.609 176.246 174.600 0.062 0.000 0.985 10 S CA 1.362 59.564 58.200 0.003 0.000 0.921 10 S CB 0.209 63.378 63.200 -0.051 0.000 0.772 10 S HN 1.647 nan 8.310 nan 0.000 0.529 11 R N 0.330 120.898 120.500 0.113 0.000 1.247 11 R HA -0.286 4.054 4.340 -0.000 0.000 0.031 11 R C 1.345 177.744 176.300 0.164 0.000 0.958 11 R CA 2.662 58.831 56.100 0.115 0.000 1.979 11 R CB -2.671 27.658 30.300 0.047 0.000 0.185 11 R HN 0.645 nan 8.270 nan 0.000 0.728 12 T N -2.309 112.331 114.554 0.143 0.000 3.107 12 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 12 T C 0.503 175.328 174.700 0.210 0.000 1.096 12 T CA 0.708 62.891 62.100 0.139 0.000 1.012 12 T CB -0.341 68.585 68.868 0.096 0.000 0.977 12 T HN 0.632 nan 8.240 nan 0.000 0.527 13 H N 1.170 120.252 119.070 0.020 0.000 2.655 13 H HA -0.215 4.341 4.556 -0.000 0.000 0.313 13 H C 1.520 176.860 175.328 0.022 0.000 1.141 13 H CA 0.437 56.496 56.048 0.019 0.000 1.138 13 H CB -1.614 28.159 29.762 0.019 0.000 1.446 13 H HN 0.813 nan 8.280 nan 0.000 0.415 14 G N -1.361 107.498 108.800 0.099 0.000 2.184 14 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 14 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 14 G C 1.141 176.086 174.900 0.075 0.000 0.975 14 G CA 0.465 45.606 45.100 0.067 0.000 0.642 14 G HN 0.819 nan 8.290 nan 0.000 0.536 15 G N -0.373 108.479 108.800 0.087 0.000 2.985 15 G HA2 0.542 4.501 3.960 -0.000 0.000 0.209 15 G HA3 0.542 4.501 3.960 -0.000 0.000 0.209 15 G C 1.560 176.495 174.900 0.058 0.000 1.165 15 G CA 1.514 46.662 45.100 0.079 0.000 0.776 15 G HN 2.045 nan 8.290 nan 0.000 0.541 16 G N -0.041 108.791 108.800 0.054 0.000 2.498 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.251 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.251 16 G C 0.451 175.377 174.900 0.044 0.000 1.170 16 G CA 0.199 45.325 45.100 0.043 0.000 0.944 16 G HN 1.165 nan 8.290 nan 0.000 0.567 17 S N 0.953 116.673 115.700 0.033 0.000 2.558 17 S HA 0.156 4.626 4.470 -0.000 0.000 0.293 17 S C 1.747 176.375 174.600 0.046 0.000 1.292 17 S CA 0.967 59.198 58.200 0.050 0.000 1.063 17 S CB 0.244 63.456 63.200 0.020 0.000 0.831 17 S HN 1.667 nan 8.310 nan 0.000 0.499 18 H N 4.295 123.349 119.070 -0.027 0.000 2.567 18 H HA 0.102 4.658 4.556 -0.000 0.000 0.276 18 H C 0.854 176.147 175.328 -0.058 0.000 1.016 18 H CA 1.104 57.130 56.048 -0.036 0.000 1.186 18 H CB -0.045 29.703 29.762 -0.024 0.000 1.351 18 H HN 0.671 nan 8.280 nan 0.000 0.605 19 K N 0.143 120.290 120.400 -0.422 0.000 2.444 19 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 19 K C 1.034 177.456 176.600 -0.297 0.000 1.024 19 K CA -0.103 55.922 56.287 -0.437 0.000 1.077 19 K CB 0.427 32.766 32.500 -0.268 0.000 0.833 19 K HN 0.251 nan 8.250 nan 0.000 0.517 20 N N 1.487 120.017 118.700 -0.283 0.000 2.187 20 N HA -0.030 4.710 4.740 -0.000 0.000 0.190 20 N C 0.383 175.476 175.510 -0.695 0.000 1.052 20 N CA 0.828 53.604 53.050 -0.456 0.000 0.863 20 N CB -0.049 38.230 38.487 -0.346 0.000 1.041 20 N HN -0.002 nan 8.380 nan 0.000 0.447 21 R N 2.079 122.326 120.500 -0.422 0.000 3.152 21 R HA 0.098 4.438 4.340 -0.000 0.000 0.209 21 R C 0.734 176.954 176.300 -0.133 0.000 1.649 21 R CA 0.240 56.206 56.100 -0.224 0.000 1.185 21 R CB 0.166 30.437 30.300 -0.048 0.000 1.258 21 R HN 0.238 nan 8.270 nan 0.000 0.656 22 R N -0.229 120.187 120.500 -0.140 0.000 2.120 22 R HA 0.347 4.687 4.340 -0.000 0.000 0.117 22 R C 1.163 177.463 176.300 0.000 0.000 1.688 22 R CA -0.236 55.822 56.100 -0.069 0.000 1.540 22 R CB -0.144 30.102 30.300 -0.090 0.000 1.245 22 R HN 0.422 nan 8.270 nan 0.000 0.482 23 G N -0.677 108.131 108.800 0.013 0.000 2.574 23 G HA2 0.345 4.305 3.960 -0.000 0.000 0.248 23 G HA3 0.345 4.305 3.960 -0.000 0.000 0.248 23 G C 0.526 175.466 174.900 0.067 0.000 1.422 23 G CA 0.157 45.278 45.100 0.034 0.000 1.051 23 G HN 0.479 nan 8.290 nan 0.000 0.560 24 A N -0.949 121.902 122.820 0.051 0.000 2.178 24 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 24 A C 2.400 180.025 177.584 0.068 0.000 1.157 24 A CA 1.997 54.067 52.037 0.056 0.000 0.689 24 A CB -0.817 18.208 19.000 0.041 0.000 0.787 24 A HN 0.958 nan 8.150 nan 0.000 0.465 25 G N -1.352 107.488 108.800 0.066 0.000 2.448 25 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 25 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 25 G C 1.400 176.365 174.900 0.108 0.000 1.127 25 G CA 1.193 46.330 45.100 0.062 0.000 0.766 25 G HN 0.731 nan 8.290 nan 0.000 0.552 26 H N 0.653 119.727 119.070 0.006 0.000 2.546 26 H HA 0.165 4.721 4.556 -0.000 0.000 0.277 26 H C 2.092 177.434 175.328 0.023 0.000 1.004 26 H CA 0.629 56.682 56.048 0.008 0.000 1.231 26 H CB 0.111 29.872 29.762 -0.002 0.000 1.382 26 H HN 0.311 nan 8.280 nan 0.000 0.580 27 R N -1.148 119.358 120.500 0.011 0.000 2.508 27 R HA 0.235 4.575 4.340 -0.000 0.000 0.300 27 R C 0.789 177.118 176.300 0.049 0.000 0.970 27 R CA 0.368 56.448 56.100 -0.034 0.000 1.102 27 R CB 0.713 31.005 30.300 -0.013 0.000 1.246 27 R HN 0.314 nan 8.270 nan 0.000 0.539 28 G N 1.304 110.159 108.800 0.093 0.000 2.198 28 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 28 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 28 G C 0.384 175.438 174.900 0.256 0.000 1.025 28 G CA 0.244 45.465 45.100 0.201 0.000 0.769 28 G HN 0.772 nan 8.290 nan 0.000 0.507 29 G N -1.990 106.888 108.800 0.131 0.000 2.576 29 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 29 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 29 G C -0.417 174.524 174.900 0.069 0.000 1.242 29 G CA 0.073 45.237 45.100 0.107 0.000 0.819 29 G HN 0.960 nan 8.290 nan 0.000 0.655 30 R N 0.854 121.383 120.500 0.049 0.000 2.489 30 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 30 R C 1.734 178.052 176.300 0.030 0.000 1.053 30 R CA 2.356 58.477 56.100 0.034 0.000 1.036 30 R CB 0.419 30.735 30.300 0.027 0.000 0.966 30 R HN 2.471 nan 8.270 nan 0.000 0.432 31 G N 3.090 111.906 108.800 0.027 0.000 2.622 31 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.307 31 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.307 31 G C 0.101 175.022 174.900 0.035 0.000 1.226 31 G CA 0.478 45.595 45.100 0.027 0.000 0.997 31 G HN 0.678 nan 8.290 nan 0.000 0.551 32 D N 2.542 122.961 120.400 0.031 0.000 2.325 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 32 D C 1.409 177.673 176.300 -0.059 0.000 1.122 32 D CA 0.847 54.861 54.000 0.022 0.000 0.850 32 D CB -0.444 40.370 40.800 0.024 0.000 0.921 32 D HN 0.831 nan 8.370 nan 0.000 0.513 33 A N -0.284 122.523 122.820 -0.022 0.000 2.565 33 A HA 0.353 4.673 4.320 -0.000 0.000 0.237 33 A C 1.615 179.133 177.584 -0.111 0.000 1.053 33 A CA 0.797 52.822 52.037 -0.020 0.000 0.755 33 A CB 0.025 19.056 19.000 0.052 0.000 0.980 33 A HN 0.388 nan 8.150 nan 0.000 0.506 34 G N 2.032 110.760 108.800 -0.120 0.000 2.155 34 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 34 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 34 G C 0.753 175.428 174.900 -0.376 0.000 0.983 34 G CA 1.023 45.937 45.100 -0.311 0.000 0.676 34 G HN 1.573 nan 8.290 nan 0.000 0.528 35 R N 0.782 121.061 120.500 -0.368 0.000 2.341 35 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 35 R C 1.469 177.594 176.300 -0.291 0.000 1.082 35 R CA 1.909 57.643 56.100 -0.609 0.000 1.017 35 R CB -0.281 29.386 30.300 -1.056 0.000 0.860 35 R HN 0.488 nan 8.270 nan 0.000 0.473 36 D N -1.394 118.912 120.400 -0.156 0.000 2.469 36 D HA 0.127 4.767 4.640 -0.000 0.000 0.215 36 D C 0.483 176.768 176.300 -0.026 0.000 1.154 36 D CA -0.232 53.729 54.000 -0.066 0.000 0.832 36 D CB 0.377 41.134 40.800 -0.073 0.000 1.008 36 D HN 0.048 nan 8.370 nan 0.000 0.506 37 K N 0.345 120.746 120.400 0.002 0.000 3.654 37 K HA 0.091 4.411 4.320 -0.000 0.000 0.263 37 K C 1.854 178.569 176.600 0.192 0.000 1.476 37 K CA 0.024 56.366 56.287 0.091 0.000 1.369 37 K CB -0.477 32.120 32.500 0.162 0.000 2.428 37 K HN 0.081 nan 8.250 nan 0.000 0.520 38 H N 1.429 120.562 119.070 0.107 0.000 2.495 38 H HA 0.138 4.694 4.556 -0.000 0.000 0.287 38 H C -0.093 175.302 175.328 0.111 0.000 1.033 38 H CA 0.859 56.979 56.048 0.121 0.000 1.307 38 H CB 0.192 30.002 29.762 0.080 0.000 1.401 38 H HN 0.332 nan 8.280 nan 0.000 0.555 39 E N 0.810 120.878 120.200 -0.219 0.000 2.989 39 E HA 0.105 4.455 4.350 -0.000 0.000 0.207 39 E C 0.395 176.961 176.600 -0.056 0.000 0.989 39 E CA -0.463 55.873 56.400 -0.108 0.000 1.186 39 E CB -0.037 29.592 29.700 -0.118 0.000 1.141 39 E HN 0.419 nan 8.360 nan 0.000 0.454 40 F N 0.322 120.170 119.950 -0.169 0.000 2.216 40 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 40 F C 1.089 176.879 175.800 -0.018 0.000 1.085 40 F CA 0.395 58.312 58.000 -0.138 0.000 1.326 40 F CB -0.657 38.207 39.000 -0.227 0.000 1.027 40 F HN 0.005 nan 8.300 nan 0.000 0.497 41 H N 2.520 121.049 119.070 -0.902 0.000 3.115 41 H HA -0.049 4.507 4.556 -0.000 0.000 0.324 41 H C 0.630 175.846 175.328 -0.187 0.000 1.007 41 H CA 0.895 56.591 56.048 -0.586 0.000 1.385 41 H CB -0.304 29.105 29.762 -0.589 0.000 1.351 41 H HN 0.520 nan 8.280 nan 0.000 0.592 42 N N -0.008 118.700 118.700 0.012 0.000 2.863 42 N HA -0.220 4.520 4.740 -0.000 0.000 0.245 42 N C -0.674 174.776 175.510 -0.101 0.000 1.001 42 N CA 0.581 53.602 53.050 -0.048 0.000 0.901 42 N CB -1.057 37.365 38.487 -0.108 0.000 1.124 42 N HN 0.654 nan 8.380 nan 0.000 0.582 43 H N 0.762 119.840 119.070 0.013 0.000 2.472 43 H HA 0.311 4.866 4.556 -0.000 0.000 0.335 43 H C 0.048 175.395 175.328 0.032 0.000 1.136 43 H CA -0.416 55.641 56.048 0.015 0.000 1.264 43 H CB 0.872 30.643 29.762 0.015 0.000 1.486 43 H HN 0.082 nan 8.280 nan 0.000 0.517 44 E N 3.858 124.145 120.200 0.145 0.000 2.383 44 E HA 0.076 4.426 4.350 -0.000 0.000 0.264 44 E C -1.950 174.707 176.600 0.094 0.000 1.050 44 E CA -1.731 54.723 56.400 0.091 0.000 0.896 44 E CB 0.291 30.025 29.700 0.058 0.000 0.982 44 E HN 0.480 nan 8.360 nan 0.000 0.424 45 P HA -0.013 nan 4.420 nan 0.000 0.269 45 P C -0.203 177.114 177.300 0.028 0.000 1.215 45 P CA 0.168 63.296 63.100 0.046 0.000 0.780 45 P CB 0.623 32.342 31.700 0.032 0.000 0.898 46 L N 0.844 122.074 121.223 0.010 0.000 2.474 46 L HA 0.512 4.852 4.340 -0.000 0.000 0.259 46 L C 1.305 178.177 176.870 0.003 0.000 1.232 46 L CA 0.636 55.477 54.840 0.001 0.000 0.821 46 L CB -0.606 41.444 42.059 -0.014 0.000 1.108 46 L HN 0.832 nan 8.230 nan 0.000 0.495 47 G N 0.309 109.111 108.800 0.002 0.000 2.459 47 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.685 47 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.685 47 G C -1.400 173.506 174.900 0.010 0.000 1.303 47 G CA -0.929 44.174 45.100 0.005 0.000 0.907 47 G HN 0.487 nan 8.290 nan 0.000 0.632 48 K N -0.398 120.010 120.400 0.013 0.000 2.118 48 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 48 K C -0.281 176.333 176.600 0.024 0.000 0.961 48 K CA -0.584 55.715 56.287 0.019 0.000 0.876 48 K CB 1.920 34.434 32.500 0.023 0.000 1.077 48 K HN 0.615 nan 8.250 nan 0.000 0.440 49 S N 0.823 116.539 115.700 0.027 0.000 2.668 49 S HA 0.580 5.050 4.470 -0.000 0.000 0.277 49 S C -0.298 174.326 174.600 0.039 0.000 1.170 49 S CA 0.297 58.515 58.200 0.030 0.000 0.994 49 S CB 0.747 63.957 63.200 0.017 0.000 1.051 49 S HN 0.972 nan 8.310 nan 0.000 0.484 50 G N 3.526 112.371 108.800 0.075 0.000 2.645 50 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.246 50 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.246 50 G C -0.633 174.382 174.900 0.192 0.000 1.322 50 G CA 0.368 45.541 45.100 0.123 0.000 0.898 50 G HN 1.912 nan 8.290 nan 0.000 0.573 51 F N -1.970 117.981 119.950 0.002 0.000 2.662 51 F HA 0.897 5.424 4.527 -0.000 0.000 0.312 51 F C -0.547 175.254 175.800 0.002 0.000 1.113 51 F CA -1.445 56.557 58.000 0.002 0.000 0.951 51 F CB 1.455 40.456 39.000 0.002 0.000 1.344 51 F HN 0.602 nan 8.300 nan 0.000 0.462 52 K N 1.691 122.055 120.400 -0.060 0.000 2.259 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.249 52 K C -1.025 175.605 176.600 0.050 0.000 0.942 52 K CA -1.040 55.152 56.287 -0.157 0.000 0.816 52 K CB 2.541 35.005 32.500 -0.061 0.000 1.155 52 K HN 0.631 nan 8.250 nan 0.000 0.428 53 R N 2.184 122.679 120.500 -0.009 0.000 2.457 53 R HA 0.263 4.603 4.340 -0.000 0.000 0.284 53 R C -2.211 174.121 176.300 0.054 0.000 1.024 53 R CA -1.876 54.289 56.100 0.107 0.000 1.025 53 R CB 0.441 30.797 30.300 0.094 0.000 1.063 53 R HN 0.425 nan 8.270 nan 0.000 0.493 54 P HA -0.099 nan 4.420 nan 0.000 0.264 54 P C -0.196 177.117 177.300 0.022 0.000 1.183 54 P CA 0.338 63.461 63.100 0.038 0.000 0.763 54 P CB 0.666 32.390 31.700 0.039 0.000 0.807 55 Q N 2.572 122.379 119.800 0.011 0.000 2.173 55 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 55 Q C 1.544 177.547 176.000 0.004 0.000 0.989 55 Q CA 2.007 57.811 55.803 0.002 0.000 0.872 55 Q CB -0.340 28.397 28.738 -0.002 0.000 0.909 55 Q HN 0.636 nan 8.270 nan 0.000 0.420 56 K N -0.340 120.066 120.400 0.009 0.000 2.476 56 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 56 K C 0.792 177.402 176.600 0.016 0.000 1.025 56 K CA 0.277 56.570 56.287 0.010 0.000 1.138 56 K CB 0.648 33.154 32.500 0.010 0.000 0.860 56 K HN -0.041 nan 8.250 nan 0.000 0.515 57 V N 0.698 120.624 119.914 0.020 0.000 3.477 57 V HA 0.063 4.183 4.120 -0.000 0.000 0.297 57 V C 0.092 176.202 176.094 0.028 0.000 1.433 57 V CA -0.169 62.148 62.300 0.028 0.000 1.052 57 V CB 0.073 31.918 31.823 0.037 0.000 0.895 57 V HN 0.307 nan 8.190 nan 0.000 0.438 58 Q N 0.960 120.770 119.800 0.016 0.000 2.241 58 Q HA 0.471 4.811 4.340 -0.000 0.000 0.254 58 Q C -0.543 175.459 176.000 0.003 0.000 0.917 58 Q CA -0.079 55.729 55.803 0.008 0.000 0.919 58 Q CB 1.893 30.626 28.738 -0.007 0.000 1.237 58 Q HN 0.494 nan 8.270 nan 0.000 0.434 59 E N 1.569 121.773 120.200 0.008 0.000 2.204 59 E HA 0.209 4.559 4.350 -0.000 0.000 0.276 59 E C -1.014 175.542 176.600 -0.073 0.000 0.974 59 E CA -0.438 55.958 56.400 -0.006 0.000 0.815 59 E CB 1.608 31.349 29.700 0.068 0.000 1.119 59 E HN 0.391 nan 8.360 nan 0.000 0.393 60 E N 1.980 122.097 120.200 -0.139 0.000 2.182 60 E HA 0.444 4.794 4.350 -0.000 0.000 0.258 60 E C -1.491 174.897 176.600 -0.354 0.000 0.879 60 E CA -0.703 55.585 56.400 -0.188 0.000 0.754 60 E CB 1.102 30.726 29.700 -0.126 0.000 1.162 60 E HN 0.557 nan 8.360 nan 0.000 0.419 61 A N 3.269 125.811 122.820 -0.463 0.000 2.331 61 A HA 0.634 4.954 4.320 -0.000 0.000 0.283 61 A C -0.103 177.276 177.584 -0.343 0.000 1.142 61 A CA -0.160 51.458 52.037 -0.698 0.000 0.812 61 A CB 0.974 19.544 19.000 -0.716 0.000 1.074 61 A HN 0.656 nan 8.150 nan 0.000 0.497 62 A N 2.791 125.439 122.820 -0.287 0.000 2.279 62 A HA 0.600 4.920 4.320 -0.000 0.000 0.306 62 A C 0.638 178.156 177.584 -0.110 0.000 1.300 62 A CA 0.218 52.164 52.037 -0.150 0.000 0.925 62 A CB -0.408 18.526 19.000 -0.110 0.000 1.152 62 A HN 1.353 nan 8.150 nan 0.000 0.544 63 T N 0.231 114.733 114.554 -0.086 0.000 2.940 63 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 63 T C -0.321 174.350 174.700 -0.049 0.000 1.033 63 T CA -0.715 61.349 62.100 -0.061 0.000 1.033 63 T CB 1.335 70.174 68.868 -0.049 0.000 1.079 63 T HN 0.937 nan 8.240 nan 0.000 0.496 64 I N 0.508 121.052 120.570 -0.043 0.000 2.743 64 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 64 I C -1.728 174.378 176.117 -0.020 0.000 1.343 64 I CA -0.771 60.510 61.300 -0.031 0.000 1.038 64 I CB 2.126 40.106 38.000 -0.033 0.000 1.311 64 I HN 0.673 nan 8.210 nan 0.000 0.426 65 D N 5.602 125.997 120.400 -0.008 0.000 2.264 65 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 65 D C 1.373 177.681 176.300 0.014 0.000 1.070 65 D CA -0.131 53.872 54.000 0.005 0.000 0.912 65 D CB 2.359 43.162 40.800 0.005 0.000 1.193 65 D HN 0.468 nan 8.370 nan 0.000 0.427 66 V N 1.892 121.825 119.914 0.031 0.000 2.380 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 66 V C 2.301 178.413 176.094 0.029 0.000 1.063 66 V CA 1.836 64.161 62.300 0.043 0.000 1.055 66 V CB -0.721 31.137 31.823 0.059 0.000 0.657 66 V HN 0.609 nan 8.190 nan 0.000 0.455 67 R N 0.727 121.239 120.500 0.021 0.000 2.133 67 R HA -0.282 4.058 4.340 -0.000 0.000 0.247 67 R C 2.452 178.757 176.300 0.008 0.000 1.151 67 R CA 2.364 58.473 56.100 0.015 0.000 0.971 67 R CB -0.438 29.867 30.300 0.009 0.000 0.866 67 R HN 0.797 nan 8.270 nan 0.000 0.447 68 E N 0.212 120.413 120.200 0.002 0.000 2.072 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 68 E C 2.052 178.644 176.600 -0.014 0.000 0.982 68 E CA 1.268 57.663 56.400 -0.007 0.000 0.803 68 E CB -0.046 29.648 29.700 -0.011 0.000 0.755 68 E HN 0.445 nan 8.360 nan 0.000 0.453 69 I N 1.064 121.629 120.570 -0.008 0.000 2.090 69 I HA -0.276 3.894 4.170 -0.000 0.000 0.236 69 I C 2.368 178.461 176.117 -0.040 0.000 1.064 69 I CA 1.721 63.008 61.300 -0.021 0.000 1.324 69 I CB -0.446 37.556 38.000 0.004 0.000 1.044 69 I HN 0.148 nan 8.210 nan 0.000 0.399 70 D N 0.880 121.281 120.400 0.002 0.000 2.149 70 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 70 D C 2.019 178.341 176.300 0.036 0.000 1.001 70 D CA 1.468 55.498 54.000 0.049 0.000 0.849 70 D CB 0.016 40.874 40.800 0.097 0.000 0.939 70 D HN 0.322 nan 8.370 nan 0.000 0.449 71 E N -0.869 119.338 120.200 0.011 0.000 2.338 71 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 71 E C 0.460 177.039 176.600 -0.035 0.000 1.007 71 E CA 0.484 56.887 56.400 0.006 0.000 0.849 71 E CB 0.091 29.792 29.700 0.000 0.000 0.774 71 E HN 0.384 nan 8.360 nan 0.000 0.506 72 N N 0.146 118.798 118.700 -0.079 0.000 2.299 72 N HA 0.010 4.750 4.740 -0.000 0.000 0.246 72 N C 1.404 176.796 175.510 -0.197 0.000 1.254 72 N CA 0.212 53.198 53.050 -0.107 0.000 0.879 72 N CB 1.264 39.709 38.487 -0.070 0.000 1.214 72 N HN 0.020 nan 8.380 nan 0.000 0.510 73 V N -0.600 119.105 119.914 -0.348 0.000 2.287 73 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 73 V C 2.663 178.412 176.094 -0.576 0.000 1.053 73 V CA 2.358 64.276 62.300 -0.636 0.000 1.027 73 V CB -1.692 29.381 31.823 -1.249 0.000 0.646 73 V HN 0.309 nan 8.190 nan 0.000 0.447 74 T N 0.102 114.395 114.554 -0.435 0.000 2.674 74 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 74 T C 1.980 176.631 174.700 -0.083 0.000 1.039 74 T CA 1.942 63.939 62.100 -0.172 0.000 1.150 74 T CB -0.921 67.900 68.868 -0.077 0.000 0.864 74 T HN 0.484 nan 8.240 nan 0.000 0.427 75 L N 0.381 121.551 121.223 -0.089 0.000 2.187 75 L HA 0.092 4.432 4.340 -0.000 0.000 0.213 75 L C 1.829 178.673 176.870 -0.044 0.000 1.100 75 L CA 0.911 55.721 54.840 -0.050 0.000 0.765 75 L CB -0.901 41.129 42.059 -0.048 0.000 0.904 75 L HN 0.272 nan 8.230 nan 0.000 0.437 76 L N 0.898 122.078 121.223 -0.071 0.000 2.919 76 L HA 0.132 4.472 4.340 -0.000 0.000 0.242 76 L C 1.935 178.803 176.870 -0.003 0.000 1.366 76 L CA -0.477 54.337 54.840 -0.044 0.000 1.212 76 L CB -0.150 41.868 42.059 -0.069 0.000 1.604 76 L HN 0.126 nan 8.230 nan 0.000 0.433 77 A N 0.475 123.302 122.820 0.012 0.000 2.178 77 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 77 A C 1.986 179.594 177.584 0.040 0.000 1.157 77 A CA 1.358 53.421 52.037 0.043 0.000 0.689 77 A CB -0.146 18.874 19.000 0.034 0.000 0.787 77 A HN 0.530 nan 8.150 nan 0.000 0.465 78 A N -0.342 122.493 122.820 0.026 0.000 2.476 78 A HA 0.382 4.702 4.320 -0.000 0.000 0.263 78 A C -0.322 177.279 177.584 0.029 0.000 1.342 78 A CA -0.155 51.896 52.037 0.023 0.000 0.926 78 A CB -0.071 18.937 19.000 0.013 0.000 1.019 78 A HN 0.332 nan 8.150 nan 0.000 0.515 79 D N 0.121 120.548 120.400 0.046 0.000 2.947 79 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 79 D C -1.486 174.867 176.300 0.089 0.000 1.230 79 D CA -0.459 53.575 54.000 0.057 0.000 0.871 79 D CB 1.289 42.117 40.800 0.047 0.000 1.671 79 D HN 0.090 nan 8.370 nan 0.000 0.507 80 D N 0.417 120.859 120.400 0.070 0.000 3.277 80 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 80 D C -0.324 176.027 176.300 0.085 0.000 1.057 80 D CA 1.012 55.050 54.000 0.063 0.000 0.751 80 D CB 0.512 41.342 40.800 0.050 0.000 1.155 80 D HN -0.073 nan 8.370 nan 0.000 0.536 81 V N 2.012 121.932 119.914 0.010 0.000 2.350 81 V HA 0.674 4.794 4.120 -0.000 0.000 0.285 81 V C 0.565 176.573 176.094 -0.142 0.000 1.014 81 V CA -0.575 61.654 62.300 -0.119 0.000 0.831 81 V CB 1.225 32.951 31.823 -0.162 0.000 1.000 81 V HN 0.716 nan 8.190 nan 0.000 0.433 82 A N 4.116 126.837 122.820 -0.166 0.000 2.889 82 A HA 0.808 5.128 4.320 -0.000 0.000 0.235 82 A C 0.410 177.906 177.584 -0.146 0.000 1.307 82 A CA -0.575 51.394 52.037 -0.113 0.000 0.917 82 A CB 0.386 19.355 19.000 -0.052 0.000 1.546 82 A HN 0.914 nan 8.150 nan 0.000 0.472 90 R N 1.671 122.297 120.500 0.211 0.000 2.514 90 R HA 0.797 5.137 4.340 -0.000 0.000 0.296 90 R C -2.450 173.918 176.300 0.114 0.000 1.012 90 R CA -0.509 55.666 56.100 0.126 0.000 0.897 90 R CB 2.168 32.513 30.300 0.075 0.000 1.184 90 R HN 0.675 nan 8.270 nan 0.000 0.440 91 V N 3.315 123.288 119.914 0.099 0.000 2.841 91 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 91 V C -1.385 174.754 176.094 0.075 0.000 1.090 91 V CA -0.741 61.604 62.300 0.075 0.000 0.930 91 V CB 2.172 34.027 31.823 0.054 0.000 1.014 91 V HN 0.779 nan 8.190 nan 0.000 0.425 92 D N 4.394 124.829 120.400 0.059 0.000 2.456 92 D HA 0.244 4.884 4.640 -0.000 0.000 0.219 92 D C 1.202 177.527 176.300 0.041 0.000 1.126 92 D CA 0.044 54.079 54.000 0.058 0.000 0.890 92 D CB 1.501 42.329 40.800 0.046 0.000 1.025 92 D HN 0.362 nan 8.370 nan 0.000 0.511 93 V N 5.125 125.065 119.914 0.043 0.000 2.311 93 V HA -0.358 3.762 4.120 -0.000 0.000 0.256 93 V C 2.485 178.579 176.094 -0.001 0.000 1.077 93 V CA 1.890 64.197 62.300 0.011 0.000 1.067 93 V CB -0.556 31.253 31.823 -0.023 0.000 0.659 93 V HN 0.586 nan 8.190 nan 0.000 0.451 94 R N 0.117 120.621 120.500 0.005 0.000 2.133 94 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 94 R C 1.906 178.207 176.300 0.003 0.000 1.151 94 R CA 1.882 57.985 56.100 0.004 0.000 0.971 94 R CB -0.451 29.858 30.300 0.015 0.000 0.866 94 R HN 0.649 nan 8.270 nan 0.000 0.447 95 D N -0.519 119.885 120.400 0.008 0.000 2.347 95 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 95 D C 1.620 177.920 176.300 -0.000 0.000 0.985 95 D CA 0.660 54.664 54.000 0.006 0.000 0.879 95 D CB 0.436 41.243 40.800 0.012 0.000 0.919 95 D HN 0.100 nan 8.370 nan 0.000 0.526 96 V N 0.669 120.581 119.914 -0.003 0.000 2.436 96 V HA -0.036 4.084 4.120 -0.000 0.000 0.240 96 V C 1.231 177.316 176.094 -0.015 0.000 1.040 96 V CA 0.361 62.655 62.300 -0.009 0.000 1.052 96 V CB 0.092 31.909 31.823 -0.010 0.000 0.707 96 V HN -0.088 nan 8.190 nan 0.000 0.469 97 V N 2.416 122.319 119.914 -0.019 0.000 2.493 97 V HA -0.000 4.119 4.120 -0.000 0.000 0.292 97 V C 0.581 176.661 176.094 -0.024 0.000 1.016 97 V CA 0.174 62.459 62.300 -0.025 0.000 1.097 97 V CB -0.317 31.485 31.823 -0.034 0.000 0.947 97 V HN 0.511 nan 8.190 nan 0.000 0.479 98 E N 3.443 123.628 120.200 -0.025 0.000 2.376 98 E HA 0.252 4.602 4.350 -0.000 0.000 0.254 98 E C 0.467 177.049 176.600 -0.029 0.000 1.213 98 E CA -0.278 56.108 56.400 -0.023 0.000 0.945 98 E CB 0.251 29.938 29.700 -0.022 0.000 1.057 98 E HN 0.780 nan 8.360 nan 0.000 0.479 99 E N -1.413 118.770 120.200 -0.028 0.000 2.722 99 E HA -0.279 4.071 4.350 -0.000 0.000 0.265 99 E C -0.017 176.559 176.600 -0.039 0.000 1.081 99 E CA 0.518 56.898 56.400 -0.034 0.000 0.781 99 E CB -1.652 28.024 29.700 -0.040 0.000 1.372 99 E HN 0.489 nan 8.360 nan 0.000 0.423 100 A N -0.083 122.718 122.820 -0.032 0.000 2.415 100 A HA 0.058 4.378 4.320 -0.000 0.000 0.248 100 A C 1.191 178.761 177.584 -0.022 0.000 1.299 100 A CA 0.266 52.285 52.037 -0.031 0.000 0.899 100 A CB 0.277 19.264 19.000 -0.022 0.000 0.997 100 A HN 0.247 nan 8.150 nan 0.000 0.506 101 D N 0.456 120.842 120.400 -0.022 0.000 2.652 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.261 101 D C 0.557 176.846 176.300 -0.019 0.000 1.024 101 D CA 0.937 54.928 54.000 -0.015 0.000 0.958 101 D CB -0.474 40.319 40.800 -0.012 0.000 1.113 101 D HN 0.594 nan 8.370 nan 0.000 0.471 102 D N 1.387 121.771 120.400 -0.026 0.000 2.338 102 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 102 D C 0.361 176.634 176.300 -0.045 0.000 1.095 102 D CA -0.023 53.960 54.000 -0.029 0.000 0.888 102 D CB 0.080 40.863 40.800 -0.029 0.000 0.899 102 D HN -0.023 nan 8.370 nan 0.000 0.525 103 A N 0.680 123.468 122.820 -0.054 0.000 2.310 103 A HA 0.133 4.453 4.320 -0.000 0.000 0.299 103 A C 0.902 178.438 177.584 -0.079 0.000 1.147 103 A CA -0.604 51.378 52.037 -0.092 0.000 0.818 103 A CB 1.176 20.113 19.000 -0.104 0.000 1.096 103 A HN -0.044 nan 8.150 nan 0.000 0.495 104 D N -0.103 120.220 120.400 -0.129 0.000 2.269 104 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 104 D C -0.492 175.854 176.300 0.077 0.000 0.963 104 D CA 1.608 55.583 54.000 -0.042 0.000 0.864 104 D CB 0.089 40.862 40.800 -0.044 0.000 0.936 104 D HN 0.604 nan 8.370 nan 0.000 0.505 105 Y N -3.560 116.724 120.300 -0.026 0.000 2.786 105 Y HA 0.332 4.882 4.550 -0.000 0.000 0.365 105 Y C -1.833 174.036 175.900 -0.052 0.000 1.171 105 Y CA -1.387 56.692 58.100 -0.034 0.000 1.214 105 Y CB 0.419 38.860 38.460 -0.031 0.000 1.411 105 Y HN -0.340 nan 8.280 nan 0.000 0.485 106 V N 3.237 123.260 119.914 0.182 0.000 2.407 106 V HA 0.509 4.628 4.120 -0.000 0.000 0.278 106 V C -0.270 175.864 176.094 0.067 0.000 1.037 106 V CA -0.626 61.706 62.300 0.053 0.000 0.900 106 V CB 1.277 33.094 31.823 -0.010 0.000 0.983 106 V HN 0.738 nan 8.190 nan 0.000 0.459 107 K N 3.917 124.324 120.400 0.011 0.000 2.345 107 K HA 0.683 5.003 4.320 -0.000 0.000 0.255 107 K C -1.463 175.044 176.600 -0.156 0.000 0.934 107 K CA -0.579 55.670 56.287 -0.062 0.000 0.801 107 K CB 2.153 34.717 32.500 0.107 0.000 1.137 107 K HN 0.452 nan 8.250 nan 0.000 0.424 108 V N 5.918 125.645 119.914 -0.312 0.000 2.407 108 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 108 V C 0.041 176.102 176.094 -0.055 0.000 1.037 108 V CA -0.669 61.515 62.300 -0.193 0.000 0.900 108 V CB 1.040 32.716 31.823 -0.245 0.000 0.983 108 V HN 0.697 nan 8.190 nan 0.000 0.459 109 L N 3.466 124.684 121.223 -0.009 0.000 2.352 109 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 109 L C 1.084 177.980 176.870 0.044 0.000 1.034 109 L CA -0.521 54.332 54.840 0.022 0.000 0.806 109 L CB 1.449 43.513 42.059 0.010 0.000 1.244 109 L HN 0.730 nan 8.230 nan 0.000 0.447 110 G N 0.996 109.826 108.800 0.049 0.000 4.198 110 G HA2 0.500 4.460 3.960 -0.000 0.000 0.282 110 G HA3 0.500 4.460 3.960 -0.000 0.000 0.282 110 G C -0.108 174.811 174.900 0.033 0.000 1.262 110 G CA -0.087 45.042 45.100 0.050 0.000 1.473 110 G HN 0.603 nan 8.290 nan 0.000 0.624 111 A N 0.500 123.335 122.820 0.025 0.000 2.276 111 A HA 0.926 5.246 4.320 -0.000 0.000 0.316 111 A C 0.842 178.435 177.584 0.015 0.000 1.229 111 A CA 0.280 52.327 52.037 0.017 0.000 0.851 111 A CB 0.608 19.615 19.000 0.011 0.000 1.165 111 A HN 1.949 nan 8.150 nan 0.000 0.513 112 G N 1.658 110.466 108.800 0.013 0.000 2.526 112 G HA2 0.009 3.969 3.960 -0.000 0.000 0.250 112 G HA3 0.009 3.969 3.960 -0.000 0.000 0.250 112 G C -0.565 174.341 174.900 0.011 0.000 1.289 112 G CA -0.258 44.848 45.100 0.010 0.000 0.947 112 G HN 0.973 nan 8.290 nan 0.000 0.517 113 Q N -1.654 118.150 119.800 0.006 0.000 2.194 113 Q HA 0.729 5.069 4.340 -0.000 0.000 0.245 113 Q C -0.479 175.525 176.000 0.006 0.000 0.993 113 Q CA -0.902 54.901 55.803 0.001 0.000 0.930 113 Q CB 2.399 31.130 28.738 -0.012 0.000 1.238 113 Q HN 0.777 nan 8.270 nan 0.000 0.486 114 V N 1.256 121.169 119.914 -0.001 0.000 2.462 114 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 114 V C -0.572 175.496 176.094 -0.045 0.000 1.020 114 V CA -0.678 61.627 62.300 0.009 0.000 0.857 114 V CB 1.249 33.093 31.823 0.036 0.000 1.013 114 V HN 0.676 nan 8.190 nan 0.000 0.431 115 R N 3.334 123.748 120.500 -0.144 0.000 3.039 115 R HA 0.486 4.826 4.340 -0.000 0.000 0.336 115 R C -0.395 175.505 176.300 -0.668 0.000 1.258 115 R CA -0.261 55.633 56.100 -0.343 0.000 1.125 115 R CB 0.130 30.195 30.300 -0.391 0.000 1.427 115 R HN 0.731 nan 8.270 nan 0.000 0.588 116 H N -0.130 118.970 119.070 0.050 0.000 3.037 116 H HA 0.124 4.680 4.556 -0.000 0.000 0.336 116 H C -0.879 174.514 175.328 0.108 0.000 1.323 116 H CA -0.932 55.178 56.048 0.104 0.000 1.159 116 H CB 1.255 31.079 29.762 0.103 0.000 1.882 116 H HN 0.167 nan 8.280 nan 0.000 0.535 117 E N 2.302 122.669 120.200 0.277 0.000 2.180 117 E HA 0.386 4.736 4.350 -0.000 0.000 0.283 117 E C -0.353 176.376 176.600 0.214 0.000 1.061 117 E CA -0.215 56.291 56.400 0.175 0.000 0.861 117 E CB 0.999 30.772 29.700 0.121 0.000 1.056 117 E HN 0.168 nan 8.360 nan 0.000 0.407 118 L N 2.682 123.999 121.223 0.157 0.000 2.365 118 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 118 L C -0.229 176.700 176.870 0.099 0.000 1.000 118 L CA -0.740 54.191 54.840 0.150 0.000 0.819 118 L CB 2.189 44.327 42.059 0.132 0.000 1.284 118 L HN 0.455 nan 8.230 nan 0.000 0.418 119 T N 4.335 118.949 114.554 0.100 0.000 2.963 119 T HA 0.521 4.871 4.350 -0.000 0.000 0.343 119 T C -0.224 174.530 174.700 0.089 0.000 1.146 119 T CA -0.341 61.798 62.100 0.066 0.000 1.016 119 T CB 0.172 69.072 68.868 0.053 0.000 1.046 119 T HN 0.238 nan 8.240 nan 0.000 0.496 120 L N 3.983 125.269 121.223 0.103 0.000 2.309 120 L HA 0.639 4.979 4.340 -0.000 0.000 0.282 120 L C -0.186 176.838 176.870 0.257 0.000 1.036 120 L CA -0.940 54.014 54.840 0.191 0.000 0.806 120 L CB 1.457 43.695 42.059 0.300 0.000 1.220 120 L HN 0.463 nan 8.230 nan 0.000 0.429 121 I N 2.818 123.537 120.570 0.248 0.000 2.410 121 I HA 0.698 4.868 4.170 -0.000 0.000 0.286 121 I C -0.123 176.135 176.117 0.235 0.000 1.009 121 I CA -0.184 61.272 61.300 0.260 0.000 1.111 121 I CB 1.714 39.795 38.000 0.136 0.000 1.262 121 I HN 0.730 nan 8.210 nan 0.000 0.443 122 A N 4.482 127.481 122.820 0.299 0.000 2.583 122 A HA 0.475 4.794 4.320 -0.000 0.000 0.289 122 A C -0.133 177.448 177.584 -0.004 0.000 1.151 122 A CA -0.583 51.428 52.037 -0.043 0.000 0.695 122 A CB 1.336 20.024 19.000 -0.519 0.000 1.290 122 A HN 0.637 nan 8.150 nan 0.000 0.419 123 D N -0.131 120.226 120.400 -0.070 0.000 2.317 123 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 123 D C -0.485 175.753 176.300 -0.104 0.000 0.966 123 D CA 1.600 55.577 54.000 -0.038 0.000 0.876 123 D CB 0.392 41.194 40.800 0.004 0.000 0.927 123 D HN 0.550 nan 8.370 nan 0.000 0.519 124 D N -1.578 118.683 120.400 -0.231 0.000 2.706 124 D HA 0.296 4.936 4.640 -0.000 0.000 0.227 124 D C -1.790 174.251 176.300 -0.432 0.000 1.233 124 D CA -0.546 53.353 54.000 -0.168 0.000 0.768 124 D CB 1.023 41.722 40.800 -0.167 0.000 1.490 124 D HN -0.307 nan 8.370 nan 0.000 0.458 125 F N 0.535 120.489 119.950 0.007 0.000 2.613 125 F HA 0.558 5.085 4.527 -0.000 0.000 0.314 125 F C 0.527 176.336 175.800 0.016 0.000 1.075 125 F CA -0.817 57.194 58.000 0.018 0.000 0.945 125 F CB 2.079 41.087 39.000 0.013 0.000 1.310 125 F HN 0.240 nan 8.300 nan 0.000 0.467 126 S N -0.334 115.483 115.700 0.195 0.000 2.646 126 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 126 S C 0.845 175.513 174.600 0.114 0.000 1.222 126 S CA -0.595 57.676 58.200 0.118 0.000 1.014 126 S CB 1.689 64.937 63.200 0.080 0.000 0.991 126 S HN 0.818 nan 8.310 nan 0.000 0.533 127 E N 1.880 122.124 120.200 0.074 0.000 2.048 127 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 127 E C 2.091 178.722 176.600 0.052 0.000 1.021 127 E CA 1.622 58.054 56.400 0.053 0.000 0.825 127 E CB -0.953 28.769 29.700 0.036 0.000 0.756 127 E HN 0.938 nan 8.360 nan 0.000 0.454 128 G N 0.063 108.892 108.800 0.049 0.000 2.479 128 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 128 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 128 G C 1.508 176.444 174.900 0.059 0.000 1.115 128 G CA 0.922 46.049 45.100 0.045 0.000 0.757 128 G HN 0.406 nan 8.290 nan 0.000 0.560 129 A N 0.700 123.575 122.820 0.092 0.000 1.897 129 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 129 A C 2.436 180.086 177.584 0.110 0.000 1.181 129 A CA 1.481 53.597 52.037 0.133 0.000 0.620 129 A CB -0.309 18.826 19.000 0.224 0.000 0.821 129 A HN 0.348 nan 8.150 nan 0.000 0.443 130 R N -0.357 120.188 120.500 0.075 0.000 2.061 130 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 130 R C 2.212 178.511 176.300 -0.002 0.000 1.140 130 R CA 1.531 57.625 56.100 -0.010 0.000 0.940 130 R CB -0.433 29.842 30.300 -0.041 0.000 0.839 130 R HN 0.638 nan 8.270 nan 0.000 0.429 131 E N 0.680 120.886 120.200 0.010 0.000 2.108 131 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 131 E C 1.950 178.557 176.600 0.011 0.000 1.022 131 E CA 1.648 58.052 56.400 0.008 0.000 0.823 131 E CB -0.040 29.668 29.700 0.013 0.000 0.744 131 E HN 0.306 nan 8.360 nan 0.000 0.456 132 K N 0.197 120.611 120.400 0.023 0.000 2.062 132 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 132 K C 2.214 178.829 176.600 0.025 0.000 1.051 132 K CA 1.011 57.312 56.287 0.024 0.000 0.941 132 K CB 0.001 32.520 32.500 0.033 0.000 0.719 132 K HN -0.005 nan 8.250 nan 0.000 0.440 133 V N 2.014 121.946 119.914 0.030 0.000 2.427 133 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 133 V C 1.877 177.977 176.094 0.011 0.000 1.051 133 V CA 1.707 64.024 62.300 0.029 0.000 1.048 133 V CB -0.393 31.447 31.823 0.029 0.000 0.666 133 V HN 0.325 nan 8.190 nan 0.000 0.456 134 E N 0.494 120.690 120.200 -0.007 0.000 2.112 134 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 134 E C 2.316 178.915 176.600 -0.001 0.000 0.979 134 E CA 0.969 57.361 56.400 -0.012 0.000 0.814 134 E CB -0.425 29.260 29.700 -0.025 0.000 0.762 134 E HN 0.612 nan 8.360 nan 0.000 0.460 135 G N 1.154 109.955 108.800 0.002 0.000 2.498 135 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 135 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 135 G C 1.271 176.175 174.900 0.006 0.000 1.119 135 G CA 0.676 45.778 45.100 0.003 0.000 0.766 135 G HN 0.285 nan 8.290 nan 0.000 0.552 136 A N -0.238 122.590 122.820 0.013 0.000 2.507 136 A HA 0.554 4.874 4.320 -0.000 0.000 0.270 136 A C 1.516 179.117 177.584 0.028 0.000 1.318 136 A CA 0.763 52.811 52.037 0.019 0.000 0.924 136 A CB -0.436 18.580 19.000 0.026 0.000 1.061 136 A HN 1.483 nan 8.150 nan 0.000 0.516 137 G N -0.924 107.888 108.800 0.019 0.000 2.324 137 G HA2 0.158 4.118 3.960 -0.000 0.000 0.292 137 G HA3 0.158 4.118 3.960 -0.000 0.000 0.292 137 G C 0.429 175.346 174.900 0.028 0.000 1.079 137 G CA 0.401 45.513 45.100 0.019 0.000 1.026 137 G HN 1.491 nan 8.290 nan 0.000 0.506 138 G N -1.154 107.659 108.800 0.021 0.000 2.798 138 G HA2 1.007 4.967 3.960 -0.000 0.000 0.286 138 G HA3 1.007 4.967 3.960 -0.000 0.000 0.286 138 G C -0.239 174.657 174.900 -0.006 0.000 1.389 138 G CA 0.405 45.519 45.100 0.024 0.000 0.894 138 G HN 1.666 nan 8.290 nan 0.000 0.488 139 S N -1.857 113.833 115.700 -0.016 0.000 2.599 139 S HA 0.746 5.216 4.470 -0.000 0.000 0.287 139 S C -1.371 173.165 174.600 -0.106 0.000 1.105 139 S CA -0.801 57.364 58.200 -0.058 0.000 0.899 139 S CB 2.113 65.287 63.200 -0.044 0.000 1.100 139 S HN 0.782 nan 8.310 nan 0.000 0.482 140 V N 1.822 121.608 119.914 -0.214 0.000 2.349 140 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 140 V C -0.533 175.334 176.094 -0.378 0.000 1.014 140 V CA -0.429 61.604 62.300 -0.446 0.000 0.826 140 V CB 1.139 32.453 31.823 -0.848 0.000 1.009 140 V HN 0.958 nan 8.190 nan 0.000 0.431 141 E N 3.897 123.987 120.200 -0.183 0.000 2.200 141 E HA 0.369 4.719 4.350 -0.000 0.000 0.283 141 E C -0.928 175.712 176.600 0.067 0.000 1.015 141 E CA -0.798 55.571 56.400 -0.051 0.000 0.819 141 E CB 2.079 31.789 29.700 0.016 0.000 1.081 141 E HN 0.343 nan 8.360 nan 0.000 0.397 142 L N 3.544 124.804 121.223 0.061 0.000 2.265 142 L HA 0.194 4.534 4.340 -0.000 0.000 0.288 142 L C 0.073 177.009 176.870 0.110 0.000 1.058 142 L CA 0.171 55.109 54.840 0.165 0.000 0.809 142 L CB 1.157 43.278 42.059 0.104 0.000 1.179 142 L HN 0.464 nan 8.230 nan 0.000 0.429 143 T N 3.451 118.078 114.554 0.121 0.000 2.716 143 T HA -0.038 4.312 4.350 -0.000 0.000 0.335 143 T C 1.031 175.757 174.700 0.043 0.000 1.081 143 T CA -0.007 62.136 62.100 0.070 0.000 1.073 143 T CB 0.276 69.179 68.868 0.059 0.000 0.993 143 T HN 0.602 nan 8.240 nan 0.000 0.547 144 D N 0.314 120.733 120.400 0.031 0.000 2.144 144 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 144 D C 2.142 178.449 176.300 0.012 0.000 0.984 144 D CA 0.718 54.730 54.000 0.019 0.000 0.834 144 D CB -0.004 40.807 40.800 0.017 0.000 0.955 144 D HN 0.359 nan 8.370 nan 0.000 0.465 145 L N 1.089 122.320 121.223 0.013 0.000 2.017 145 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 145 L C 2.354 179.211 176.870 -0.022 0.000 1.073 145 L CA 1.675 56.516 54.840 0.001 0.000 0.745 145 L CB -0.592 41.474 42.059 0.012 0.000 0.894 145 L HN 0.010 nan 8.230 nan 0.000 0.432 146 G N -0.662 108.131 108.800 -0.012 0.000 2.537 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 146 G C 0.874 175.766 174.900 -0.013 0.000 1.111 146 G CA 0.354 45.442 45.100 -0.020 0.000 0.748 146 G HN 0.569 nan 8.290 nan 0.000 0.564 147 E N 0.389 120.585 120.200 -0.006 0.000 2.528 147 E HA 0.080 4.430 4.350 -0.000 0.000 0.237 147 E C 0.563 177.154 176.600 -0.015 0.000 1.408 147 E CA -0.025 56.372 56.400 -0.005 0.000 1.571 147 E CB 0.032 29.733 29.700 0.001 0.000 1.395 147 E HN 0.587 nan 8.360 nan 0.000 0.438 148 E N 0.597 120.778 120.200 -0.032 0.000 2.548 148 E HA 0.090 4.440 4.350 -0.000 0.000 0.206 148 E C 0.085 176.664 176.600 -0.035 0.000 1.005 148 E CA -0.183 56.195 56.400 -0.037 0.000 0.951 148 E CB 0.604 30.268 29.700 -0.061 0.000 1.035 148 E HN 0.026 nan 8.360 nan 0.000 0.470 149 R N 2.263 122.747 120.500 -0.026 0.000 2.612 149 R HA 0.215 4.555 4.340 -0.000 0.000 0.273 149 R C -0.149 176.145 176.300 -0.010 0.000 1.376 149 R CA 0.335 56.424 56.100 -0.018 0.000 1.171 149 R CB 0.083 30.378 30.300 -0.009 0.000 1.151 149 R HN 0.226 nan 8.270 nan 0.000 0.560 150 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481