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 1vou_1_M DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.000 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 5 D N -0.167 120.293 120.400 0.101 0.000 3.077 5 D HA -0.193 4.447 4.640 0.000 0.000 0.217 5 D C 0.579 176.898 176.300 0.031 0.000 1.162 5 D CA 1.345 55.379 54.000 0.056 0.000 0.943 5 D CB -0.505 40.331 40.800 0.060 0.000 1.122 5 D HN 0.468 nan 8.370 nan 0.000 0.413 6 L N -0.768 120.467 121.223 0.020 0.000 1.937 6 L HA -0.052 4.288 4.340 0.000 0.000 0.213 6 L C 1.224 178.096 176.870 0.003 0.000 1.077 6 L CA 1.378 56.224 54.840 0.010 0.000 0.758 6 L CB -0.201 41.859 42.059 0.002 0.000 0.888 6 L HN -0.039 nan 8.230 nan 0.000 0.433 7 K N -0.226 120.171 120.400 -0.005 0.000 3.122 7 K HA 0.264 4.584 4.320 0.000 0.000 0.193 7 K C -2.143 174.453 176.600 -0.007 0.000 1.141 7 K CA -0.671 55.612 56.287 -0.006 0.000 0.975 7 K CB 0.419 32.915 32.500 -0.007 0.000 1.173 7 K HN 0.268 nan 8.250 nan 0.000 0.546 8 P HA 0.496 nan 4.420 nan 0.000 0.326 8 P C -0.132 177.168 177.300 0.000 0.000 1.109 8 P CA -0.237 62.860 63.100 -0.005 0.000 0.720 8 P CB 1.312 33.008 31.700 -0.008 0.000 1.682 9 T N -4.266 110.289 114.554 0.002 0.000 3.523 9 T HA 0.183 4.533 4.350 0.000 0.000 0.288 9 T C -1.824 172.879 174.700 0.006 0.000 0.849 9 T CA -0.143 61.959 62.100 0.004 0.000 0.961 9 T CB -1.718 67.152 68.868 0.002 0.000 1.179 9 T HN 0.531 nan 8.240 nan 0.000 0.598 10 P HA 0.855 nan 4.420 nan 0.000 0.341 10 P C 0.261 177.566 177.300 0.009 0.000 1.255 10 P CA -0.059 63.045 63.100 0.006 0.000 0.790 10 P CB 1.209 32.911 31.700 0.004 0.000 1.437 11 G N -2.108 106.699 108.800 0.010 0.000 3.894 11 G HA2 0.264 4.224 3.960 0.000 0.000 0.179 11 G HA3 0.264 4.224 3.960 0.000 0.000 0.179 11 G C -0.589 174.319 174.900 0.013 0.000 1.083 11 G CA 0.073 45.182 45.100 0.015 0.000 0.841 11 G HN 0.541 nan 8.290 nan 0.000 0.598 12 S N 0.489 116.194 115.700 0.009 0.000 2.616 12 S HA 0.405 4.875 4.470 0.000 0.000 0.276 12 S C -0.187 174.416 174.600 0.005 0.000 1.159 12 S CA -0.885 57.319 58.200 0.008 0.000 1.000 12 S CB 1.707 64.912 63.200 0.009 0.000 1.117 12 S HN 0.404 nan 8.310 nan 0.000 0.464 13 R N 1.880 122.383 120.500 0.004 0.000 2.817 13 R HA 0.191 4.531 4.340 0.000 0.000 0.264 13 R C 0.971 177.273 176.300 0.002 0.000 1.009 13 R CA 0.282 56.384 56.100 0.003 0.000 1.133 13 R CB 0.168 30.469 30.300 0.002 0.000 1.013 13 R HN 0.824 nan 8.270 nan 0.000 0.453 14 K N -0.515 119.886 120.400 0.002 0.000 1.169 14 K HA -0.111 4.209 4.320 0.000 0.000 0.081 14 K C 0.447 177.048 176.600 0.001 0.000 2.328 14 K CA 0.410 56.698 56.287 0.002 0.000 0.961 14 K CB -0.520 31.982 32.500 0.002 0.000 2.569 14 K HN 0.588 nan 8.250 nan 0.000 0.316 15 D N 1.570 121.970 120.400 0.001 0.000 2.378 15 D HA -0.081 4.559 4.640 0.000 0.000 0.222 15 D C -0.298 176.003 176.300 0.000 0.000 0.980 15 D CA 0.374 54.374 54.000 0.001 0.000 0.907 15 D CB 0.293 41.093 40.800 0.001 0.000 0.899 15 D HN 0.152 nan 8.370 nan 0.000 0.527 16 R N 1.839 122.340 120.500 0.000 0.000 2.507 16 R HA -0.051 4.289 4.340 0.000 0.000 0.341 16 R C 1.016 177.316 176.300 -0.000 0.000 0.960 16 R CA 0.159 56.259 56.100 0.000 0.000 1.032 16 R CB 0.703 31.003 30.300 0.000 0.000 0.933 16 R HN 0.193 nan 8.270 nan 0.000 0.418 17 K N 3.161 123.561 120.400 -0.000 0.000 1.993 17 K HA -0.023 4.297 4.320 0.000 0.000 0.222 17 K C 0.708 177.308 176.600 -0.000 0.000 1.021 17 K CA 1.224 57.511 56.287 -0.000 0.000 1.023 17 K CB 0.280 32.780 32.500 -0.000 0.000 0.799 17 K HN 0.564 nan 8.250 nan 0.000 0.444 18 R N -3.290 117.209 120.500 -0.000 0.000 3.340 18 R HA 0.176 4.516 4.340 0.000 0.000 0.264 18 R C -1.107 175.192 176.300 -0.001 0.000 0.954 18 R CA 0.111 56.211 56.100 -0.001 0.000 0.808 18 R CB 0.436 30.736 30.300 -0.001 0.000 1.619 18 R HN 0.184 nan 8.270 nan 0.000 0.428 19 V N -2.029 117.884 119.914 -0.001 0.000 3.372 19 V HA 0.687 4.807 4.120 0.000 0.000 0.304 19 V C -0.035 176.059 176.094 -0.001 0.000 1.530 19 V CA 0.648 62.948 62.300 -0.001 0.000 1.080 19 V CB 0.721 32.543 31.823 -0.001 0.000 0.929 19 V HN 0.776 nan 8.190 nan 0.000 0.455 20 G N -0.033 108.766 108.800 -0.001 0.000 2.634 20 G HA2 0.732 4.692 3.960 0.000 0.000 0.309 20 G HA3 0.732 4.692 3.960 0.000 0.000 0.309 20 G C -1.512 173.387 174.900 -0.001 0.000 1.299 20 G CA -0.771 44.328 45.100 -0.001 0.000 0.798 20 G HN 0.260 nan 8.290 nan 0.000 0.490 21 R N -2.832 117.668 120.500 -0.001 0.000 3.121 21 R HA 0.812 5.152 4.340 0.000 0.000 0.242 21 R C 0.732 177.031 176.300 -0.001 0.000 1.402 21 R CA 0.433 56.532 56.100 -0.001 0.000 1.042 21 R CB 1.366 31.666 30.300 -0.001 0.000 1.410 21 R HN 1.085 nan 8.270 nan 0.000 0.494 22 G N -0.573 108.226 108.800 -0.001 0.000 3.990 22 G HA2 0.154 4.114 3.960 0.000 0.000 0.204 22 G HA3 0.154 4.114 3.960 0.000 0.000 0.204 22 G C -1.737 173.162 174.900 -0.002 0.000 1.420 22 G CA -0.049 45.050 45.100 -0.002 0.000 0.942 22 G HN 0.531 nan 8.290 nan 0.000 0.606 23 P HA 0.646 nan 4.420 nan 0.000 0.289 23 P C 0.341 177.640 177.300 -0.002 0.000 1.299 23 P CA 0.653 63.752 63.100 -0.002 0.000 0.766 23 P CB 1.293 32.992 31.700 -0.002 0.000 1.226 24 G N -1.671 107.127 108.800 -0.002 0.000 3.392 24 G HA2 0.463 4.423 3.960 0.000 0.000 0.185 24 G HA3 0.463 4.423 3.960 0.000 0.000 0.185 24 G C 0.501 175.400 174.900 -0.001 0.000 1.206 24 G CA 0.185 45.284 45.100 -0.002 0.000 0.776 24 G HN 0.619 nan 8.290 nan 0.000 0.697 25 G N -1.448 107.351 108.800 -0.001 0.000 2.748 25 G HA2 0.416 4.376 3.960 0.000 0.000 0.204 25 G HA3 0.416 4.376 3.960 0.000 0.000 0.204 25 G C 0.446 175.344 174.900 -0.002 0.000 1.095 25 G CA 1.312 46.412 45.100 -0.001 0.000 0.775 25 G HN 1.318 nan 8.290 nan 0.000 0.531 26 T N 0.237 114.790 114.554 -0.003 0.000 0.541 26 T HA -0.028 4.322 4.350 0.000 0.000 0.774 26 T C -0.968 173.730 174.700 -0.004 0.000 0.992 26 T CA 0.946 63.044 62.100 -0.004 0.000 4.077 26 T CB -0.646 68.219 68.868 -0.005 0.000 2.303 26 T HN 0.857 nan 8.240 nan 0.000 0.398 27 D N -1.080 119.317 120.400 -0.006 0.000 2.622 27 D HA 0.667 5.307 4.640 0.000 0.000 0.255 27 D C -0.091 176.204 176.300 -0.008 0.000 1.246 27 D CA -1.020 52.976 54.000 -0.007 0.000 0.795 27 D CB 1.443 42.240 40.800 -0.005 0.000 1.369 27 D HN 0.546 nan 8.370 nan 0.000 0.425 28 K N -0.715 119.679 120.400 -0.010 0.000 2.438 28 K HA 0.274 4.594 4.320 0.000 0.000 0.206 28 K C -0.992 175.602 176.600 -0.010 0.000 1.081 28 K CA 0.203 56.483 56.287 -0.010 0.000 1.053 28 K CB 0.218 32.711 32.500 -0.013 0.000 0.908 28 K HN 0.649 nan 8.250 nan 0.000 0.556 29 T N 1.044 115.593 114.554 -0.009 0.000 0.549 29 T HA 0.037 4.387 4.350 0.000 0.000 0.773 29 T C -0.319 174.375 174.700 -0.010 0.000 0.992 29 T CA 0.446 62.542 62.100 -0.007 0.000 4.072 29 T CB -1.496 67.368 68.868 -0.005 0.000 2.300 29 T HN 1.151 nan 8.240 nan 0.000 0.397 30 A N 0.813 123.628 122.820 -0.009 0.000 2.026 30 A HA 0.323 4.643 4.320 0.000 0.000 0.259 30 A C 0.913 178.481 177.584 -0.027 0.000 1.374 30 A CA 1.316 53.345 52.037 -0.013 0.000 0.717 30 A CB -1.309 17.685 19.000 -0.010 0.000 1.187 30 A HN 2.508 nan 8.150 nan 0.000 0.296 31 G N -0.635 108.143 108.800 -0.037 0.000 3.022 31 G HA2 0.750 4.710 3.960 0.000 0.000 0.284 31 G HA3 0.750 4.710 3.960 0.000 0.000 0.284 31 G C 0.384 175.211 174.900 -0.121 0.000 1.375 31 G CA 0.221 45.284 45.100 -0.062 0.000 0.902 31 G HN 1.610 nan 8.290 nan 0.000 0.538 32 R N -1.337 119.073 120.500 -0.151 0.000 4.018 32 R HA -0.273 4.067 4.340 0.000 0.000 0.353 32 R C 1.519 177.410 176.300 -0.683 0.000 1.214 32 R CA 1.739 57.671 56.100 -0.280 0.000 1.059 32 R CB -1.311 28.884 30.300 -0.174 0.000 1.512 32 R HN 2.429 nan 8.270 nan 0.000 0.566 33 G N -1.625 106.896 108.800 -0.464 0.000 2.162 33 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 33 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 33 G C 0.010 174.686 174.900 -0.373 0.000 0.976 33 G CA 0.860 45.698 45.100 -0.438 0.000 0.655 33 G HN 0.678 nan 8.290 nan 0.000 0.533 34 H N -1.471 117.599 119.070 0.001 0.000 3.476 34 H HA 0.721 5.277 4.556 0.000 0.000 0.317 34 H C 0.427 175.756 175.328 0.002 0.000 1.674 34 H CA -0.399 55.650 56.048 0.001 0.000 1.247 34 H CB 0.143 29.906 29.762 0.001 0.000 1.740 34 H HN 0.146 nan 8.280 nan 0.000 0.667 35 K N -0.508 119.992 120.400 0.167 0.000 7.314 35 K HA -0.137 4.183 4.320 0.000 0.000 0.694 35 K C 0.965 177.594 176.600 0.049 0.000 2.568 35 K CA 0.773 57.109 56.287 0.081 0.000 1.889 35 K CB -0.874 31.665 32.500 0.065 0.000 2.060 35 K HN 0.967 nan 8.250 nan 0.000 0.284 36 G N 1.836 110.658 108.800 0.036 0.000 2.404 36 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 36 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 36 G C 0.055 174.967 174.900 0.021 0.000 1.189 36 G CA 1.119 46.234 45.100 0.026 0.000 0.789 36 G HN 0.831 nan 8.290 nan 0.000 0.533 37 Q N -0.686 119.126 119.800 0.020 0.000 3.158 37 Q HA -0.213 4.127 4.340 0.000 0.000 0.037 37 Q C 0.348 176.355 176.000 0.012 0.000 1.668 37 Q CA 1.217 57.029 55.803 0.015 0.000 0.277 37 Q CB -1.047 27.700 28.738 0.014 0.000 0.584 37 Q HN 0.781 nan 8.270 nan 0.000 0.322 38 K N 1.129 121.534 120.400 0.009 0.000 1.662 38 K HA -0.242 4.078 4.320 0.000 0.000 0.637 38 K C -1.260 175.347 176.600 0.012 0.000 1.779 38 K CA 1.093 57.385 56.287 0.008 0.000 1.097 38 K CB -1.105 31.398 32.500 0.005 0.000 1.876 38 K HN 0.928 nan 8.250 nan 0.000 0.629 39 S N 0.091 115.799 115.700 0.014 0.000 2.498 39 S HA 0.356 4.826 4.470 0.000 0.000 0.324 39 S C 0.701 175.314 174.600 0.022 0.000 1.071 39 S CA -0.468 57.743 58.200 0.018 0.000 1.113 39 S CB 0.976 64.189 63.200 0.021 0.000 0.976 39 S HN 0.467 nan 8.310 nan 0.000 0.462 40 R N 2.370 122.883 120.500 0.021 0.000 2.159 40 R HA -0.020 4.320 4.340 0.000 0.000 0.237 40 R C 0.556 176.874 176.300 0.029 0.000 1.131 40 R CA 0.805 56.919 56.100 0.023 0.000 0.982 40 R CB -0.216 30.095 30.300 0.019 0.000 0.868 40 R HN 0.467 nan 8.270 nan 0.000 0.453 41 S N 0.651 116.370 115.700 0.032 0.000 2.671 41 S HA 0.162 4.632 4.470 0.000 0.000 0.331 41 S C 1.187 175.821 174.600 0.057 0.000 1.182 41 S CA 0.453 58.677 58.200 0.039 0.000 1.276 41 S CB 0.397 63.618 63.200 0.036 0.000 1.360 41 S HN 0.644 nan 8.310 nan 0.000 0.563 42 G N 3.143 111.979 108.800 0.061 0.000 3.163 42 G HA2 -0.363 3.597 3.960 0.000 0.000 0.227 42 G HA3 -0.363 3.597 3.960 0.000 0.000 0.227 42 G C 0.560 175.517 174.900 0.095 0.000 1.300 42 G CA 0.216 45.371 45.100 0.092 0.000 0.867 42 G HN 1.172 nan 8.290 nan 0.000 0.533 43 A N -0.186 122.680 122.820 0.078 0.000 2.433 43 A HA 0.576 4.896 4.320 0.000 0.000 0.250 43 A C 2.502 180.103 177.584 0.027 0.000 1.113 43 A CA 2.514 54.576 52.037 0.043 0.000 0.794 43 A CB -0.562 18.452 19.000 0.024 0.000 1.067 43 A HN 2.667 nan 8.150 nan 0.000 0.510 44 G N -0.262 108.541 108.800 0.006 0.000 4.825 44 G HA2 -0.361 3.599 3.960 0.000 0.000 0.224 44 G HA3 -0.361 3.599 3.960 0.000 0.000 0.224 44 G C 0.449 175.357 174.900 0.013 0.000 1.356 44 G CA 1.157 46.259 45.100 0.005 0.000 0.966 44 G HN 1.617 nan 8.290 nan 0.000 0.690 45 K N 1.403 121.820 120.400 0.028 0.000 2.234 45 K HA 0.589 4.909 4.320 0.000 0.000 0.282 45 K C 1.419 178.055 176.600 0.061 0.000 1.039 45 K CA 0.280 56.590 56.287 0.038 0.000 0.928 45 K CB 1.531 34.052 32.500 0.036 0.000 1.039 45 K HN 1.795 nan 8.250 nan 0.000 0.470 46 G N 3.110 111.952 108.800 0.070 0.000 3.024 46 G HA2 -0.421 3.539 3.960 0.000 0.000 0.339 46 G HA3 -0.421 3.539 3.960 0.000 0.000 0.339 46 G C 0.977 175.965 174.900 0.147 0.000 1.200 46 G CA 1.953 47.122 45.100 0.115 0.000 0.968 46 G HN 1.805 nan 8.290 nan 0.000 0.593 47 A N -2.921 120.014 122.820 0.193 0.000 1.260 47 A HA -0.020 4.300 4.320 0.000 0.000 0.276 47 A C 2.500 180.336 177.584 0.420 0.000 1.132 47 A CA 3.966 56.152 52.037 0.248 0.000 1.094 47 A CB -1.446 17.543 19.000 -0.019 0.000 1.471 47 A HN 2.946 nan 8.150 nan 0.000 0.723 48 F N -3.246 116.731 119.950 0.045 0.000 2.563 48 F HA -0.319 4.208 4.527 0.000 0.000 0.667 48 F C 0.358 176.198 175.800 0.067 0.000 0.490 48 F CA 3.167 61.207 58.000 0.067 0.000 0.776 48 F CB -1.587 37.483 39.000 0.116 0.000 1.646 48 F HN 1.571 nan 8.300 nan 0.000 0.262 49 F N 2.504 122.569 119.950 0.191 0.000 2.406 49 F HA 0.600 5.127 4.527 0.000 0.000 0.327 49 F C 0.679 176.479 175.800 0.000 0.000 1.153 49 F CA -1.094 56.956 58.000 0.084 0.000 1.218 49 F CB -0.047 39.020 39.000 0.112 0.000 1.215 49 F HN 0.024 nan 8.300 nan 0.000 0.570 50 E N 0.559 120.591 120.200 -0.279 0.000 2.461 50 E HA 0.277 4.627 4.350 0.000 0.000 0.263 50 E C 0.676 176.919 176.600 -0.596 0.000 1.143 50 E CA 0.946 57.132 56.400 -0.357 0.000 0.994 50 E CB 0.208 29.824 29.700 -0.140 0.000 0.973 50 E HN 0.899 nan 8.360 nan 0.000 0.457 51 G N 0.442 109.026 108.800 -0.361 0.000 3.741 51 G HA2 0.462 4.422 3.960 0.000 0.000 0.263 51 G HA3 0.462 4.422 3.960 0.000 0.000 0.263 51 G C 0.197 175.014 174.900 -0.137 0.000 1.175 51 G CA 0.269 45.196 45.100 -0.288 0.000 1.642 51 G HN 0.457 nan 8.290 nan 0.000 0.644 52 G N -0.144 108.604 108.800 -0.087 0.000 3.003 52 G HA2 0.439 4.399 3.960 0.000 0.000 0.243 52 G HA3 0.439 4.399 3.960 0.000 0.000 0.243 52 G C 0.516 175.465 174.900 0.081 0.000 1.176 52 G CA -0.490 44.610 45.100 -0.001 0.000 0.812 52 G HN 0.250 nan 8.290 nan 0.000 0.584 53 R N -0.051 120.494 120.500 0.074 0.000 2.150 53 R HA 0.375 4.715 4.340 0.000 0.000 0.197 53 R C 1.577 177.959 176.300 0.137 0.000 1.084 53 R CA 2.208 58.364 56.100 0.093 0.000 0.998 53 R CB -0.690 29.643 30.300 0.054 0.000 0.737 53 R HN 0.879 nan 8.270 nan 0.000 0.503 54 S N -2.411 113.348 115.700 0.098 0.000 4.006 54 S HA 0.350 4.820 4.470 0.000 0.000 0.292 54 S C -0.702 173.938 174.600 0.067 0.000 1.069 54 S CA -0.870 57.391 58.200 0.102 0.000 1.237 54 S CB 0.486 63.723 63.200 0.062 0.000 1.706 54 S HN 0.319 nan 8.310 nan 0.000 0.569 55 R N 0.669 121.197 120.500 0.046 0.000 3.863 55 R HA 0.534 4.874 4.340 0.000 0.000 0.304 55 R C -0.773 175.538 176.300 0.017 0.000 1.485 55 R CA -0.108 56.011 56.100 0.031 0.000 1.355 55 R CB -0.241 30.075 30.300 0.027 0.000 1.457 55 R HN 0.407 nan 8.270 nan 0.000 0.669 56 L N 0.144 121.377 121.223 0.017 0.000 2.332 56 L HA 0.417 4.757 4.340 0.000 0.000 0.269 56 L C 0.853 177.727 176.870 0.005 0.000 1.016 56 L CA -0.520 54.326 54.840 0.010 0.000 0.809 56 L CB 1.135 43.200 42.059 0.011 0.000 1.280 56 L HN 0.367 nan 8.230 nan 0.000 0.447 57 I N 0.658 121.228 120.570 0.001 0.000 5.935 57 I HA -0.362 3.808 4.170 0.000 0.000 0.128 57 I C 0.899 177.012 176.117 -0.006 0.000 1.817 57 I CA 0.684 61.982 61.300 -0.002 0.000 2.060 57 I CB -1.714 36.286 38.000 -0.000 0.000 3.409 57 I HN 0.690 nan 8.210 nan 0.000 0.176 58 A N -0.402 122.414 122.820 -0.007 0.000 1.984 58 A HA 0.321 4.641 4.320 0.000 0.000 0.203 58 A C 1.288 178.862 177.584 -0.018 0.000 1.292 58 A CA 0.260 52.290 52.037 -0.012 0.000 0.782 58 A CB 0.205 19.201 19.000 -0.007 0.000 0.924 58 A HN 0.271 nan 8.150 nan 0.000 0.475 59 R N -1.984 118.508 120.500 -0.013 0.000 2.649 59 R HA 0.529 4.869 4.340 0.000 0.000 0.270 59 R C 0.351 176.642 176.300 -0.015 0.000 1.105 59 R CA 0.220 56.311 56.100 -0.015 0.000 1.193 59 R CB 0.287 30.581 30.300 -0.009 0.000 1.120 59 R HN 0.291 nan 8.270 nan 0.000 0.561 60 L N -2.993 118.221 121.223 -0.016 0.000 2.051 60 L HA -0.177 4.163 4.340 0.000 0.000 0.491 60 L C -1.862 174.997 176.870 -0.018 0.000 0.713 60 L CA 1.131 55.963 54.840 -0.014 0.000 3.279 60 L CB -2.414 39.638 42.059 -0.011 0.000 0.624 60 L HN 0.649 nan 8.230 nan 0.000 0.785 61 P HA 0.249 nan 4.420 nan 0.000 0.271 61 P C 0.312 177.589 177.300 -0.039 0.000 1.218 61 P CA -0.044 63.038 63.100 -0.030 0.000 0.780 61 P CB 0.691 32.369 31.700 -0.036 0.000 0.901 62 K N 1.624 122.003 120.400 -0.035 0.000 2.525 62 K HA 0.043 4.363 4.320 0.000 0.000 0.192 62 K C -0.123 176.436 176.600 -0.068 0.000 1.029 62 K CA 0.143 56.408 56.287 -0.036 0.000 1.029 62 K CB -0.271 32.218 32.500 -0.018 0.000 0.814 62 K HN 0.295 nan 8.250 nan 0.000 0.503 63 R N -1.900 118.544 120.500 -0.093 0.000 1.168 63 R HA -0.136 4.204 4.340 0.000 0.000 0.418 63 R C -0.597 175.600 176.300 -0.171 0.000 1.353 63 R CA 0.830 56.833 56.100 -0.163 0.000 1.272 63 R CB -0.839 29.308 30.300 -0.254 0.000 3.598 63 R HN 0.383 nan 8.270 nan 0.000 0.493 64 G N 3.530 112.236 108.800 -0.157 0.000 2.533 64 G HA2 0.555 4.515 3.960 0.000 0.000 0.310 64 G HA3 0.555 4.515 3.960 0.000 0.000 0.310 64 G C -0.206 174.644 174.900 -0.084 0.000 1.266 64 G CA -0.653 44.400 45.100 -0.078 0.000 0.967 64 G HN 0.313 nan 8.290 nan 0.000 0.493 65 F N 1.493 121.443 119.950 -0.000 0.000 1.996 65 F HA 0.164 4.691 4.527 0.000 0.000 0.241 65 F C 1.185 176.984 175.800 -0.002 0.000 1.049 65 F CA 0.677 58.676 58.000 -0.001 0.000 1.222 65 F CB 0.092 39.092 39.000 -0.000 0.000 1.834 65 F HN 0.603 nan 8.300 nan 0.000 0.508 66 N N 0.879 119.754 118.700 0.292 0.000 2.471 66 N HA -0.207 4.533 4.740 0.000 0.000 0.286 66 N C -0.694 174.871 175.510 0.091 0.000 1.327 66 N CA 0.740 53.871 53.050 0.135 0.000 0.657 66 N CB -1.409 37.136 38.487 0.096 0.000 0.901 66 N HN 0.632 nan 8.380 nan 0.000 0.531 67 N N -1.837 116.912 118.700 0.082 0.000 2.036 67 N HA 0.049 4.789 4.740 0.000 0.000 0.228 67 N C -0.389 175.133 175.510 0.020 0.000 1.368 67 N CA -0.115 52.958 53.050 0.040 0.000 0.846 67 N CB 0.459 38.969 38.487 0.039 0.000 1.145 67 N HN 0.182 nan 8.380 nan 0.000 0.502 68 V N 1.296 121.228 119.914 0.029 0.000 3.178 68 V HA 0.160 4.280 4.120 0.000 0.000 0.306 68 V C 2.247 178.342 176.094 0.001 0.000 1.107 68 V CA 0.764 63.072 62.300 0.015 0.000 1.195 68 V CB 0.500 32.332 31.823 0.016 0.000 0.993 68 V HN 0.382 nan 8.190 nan 0.000 0.493 69 G N 1.335 110.132 108.800 -0.005 0.000 2.513 69 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 69 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 69 G C 1.346 176.254 174.900 0.014 0.000 1.160 69 G CA 2.119 47.213 45.100 -0.010 0.000 0.767 69 G HN 1.231 nan 8.290 nan 0.000 0.571 70 T N -1.620 112.948 114.554 0.024 0.000 12.844 70 T HA -0.407 3.943 4.350 0.000 0.000 0.417 70 T C 0.754 175.490 174.700 0.061 0.000 1.443 70 T CA 3.804 65.926 62.100 0.037 0.000 2.363 70 T CB -1.507 67.382 68.868 0.035 0.000 2.817 70 T HN 1.655 nan 8.240 nan 0.000 0.709 71 T N -0.268 114.338 114.554 0.087 0.000 3.559 71 T HA 0.478 4.828 4.350 0.000 0.000 0.391 71 T C -0.622 174.205 174.700 0.211 0.000 1.522 71 T CA 0.424 62.608 62.100 0.139 0.000 1.159 71 T CB 0.854 69.775 68.868 0.089 0.000 1.384 71 T HN 1.083 nan 8.240 nan 0.000 0.475 72 Y N 2.698 123.006 120.300 0.014 0.000 2.437 72 Y HA 0.546 5.096 4.550 0.000 0.000 0.266 72 Y C 0.356 176.264 175.900 0.014 0.000 1.077 72 Y CA 0.387 58.495 58.100 0.014 0.000 1.235 72 Y CB -0.081 38.387 38.460 0.013 0.000 1.303 72 Y HN 0.755 nan 8.280 nan 0.000 0.536 73 E N -0.406 119.668 120.200 -0.210 0.000 8.774 73 E HA -0.178 4.172 4.350 0.000 0.000 0.169 73 E C -0.124 176.131 176.600 -0.576 0.000 1.453 73 E CA 1.236 57.460 56.400 -0.293 0.000 2.527 73 E CB -1.122 28.498 29.700 -0.134 0.000 1.274 73 E HN 0.241 nan 8.360 nan 0.000 0.438 74 V N -1.658 118.061 119.914 -0.326 0.000 7.022 74 V HA 0.802 4.922 4.120 0.000 0.000 0.242 74 V C 0.339 176.348 176.094 -0.141 0.000 1.627 74 V CA 0.050 62.189 62.300 -0.269 0.000 0.737 74 V CB 1.173 32.887 31.823 -0.182 0.000 1.827 74 V HN 0.705 nan 8.190 nan 0.000 0.336 75 V N -0.641 119.221 119.914 -0.086 0.000 3.265 75 V HA 0.506 4.626 4.120 0.000 0.000 0.275 75 V C -1.284 174.795 176.094 -0.026 0.000 1.684 75 V CA -0.248 62.023 62.300 -0.049 0.000 1.032 75 V CB 2.284 34.083 31.823 -0.040 0.000 1.250 75 V HN 0.748 nan 8.190 nan 0.000 0.468 76 K N 2.855 123.247 120.400 -0.014 0.000 2.455 76 K HA 0.516 4.836 4.320 0.000 0.000 0.206 76 K C 0.911 177.510 176.600 -0.001 0.000 1.027 76 K CA 0.864 57.150 56.287 -0.001 0.000 1.113 76 K CB -0.287 32.215 32.500 0.003 0.000 0.850 76 K HN 0.829 nan 8.250 nan 0.000 0.503 77 L N -1.130 120.090 121.223 -0.006 0.000 4.596 77 L HA -0.444 3.896 4.340 0.000 0.000 0.380 77 L C -0.858 176.010 176.870 -0.004 0.000 0.745 77 L CA 1.358 56.195 54.840 -0.004 0.000 2.543 77 L CB -1.424 40.636 42.059 0.001 0.000 0.940 77 L HN 0.275 nan 8.230 nan 0.000 0.663 78 S N 0.009 115.706 115.700 -0.004 0.000 3.368 78 S HA -0.177 4.293 4.470 0.000 0.000 0.470 78 S C 0.273 174.870 174.600 -0.005 0.000 0.774 78 S CA 0.985 59.181 58.200 -0.006 0.000 1.368 78 S CB -0.499 62.696 63.200 -0.008 0.000 0.978 78 S HN 0.733 nan 8.310 nan 0.000 0.717 79 Q N -0.052 119.746 119.800 -0.004 0.000 2.015 79 Q HA 0.146 4.486 4.340 0.000 0.000 0.167 79 Q C -0.696 175.303 176.000 -0.002 0.000 0.695 79 Q CA 0.201 56.002 55.803 -0.003 0.000 0.805 79 Q CB 0.098 28.835 28.738 -0.001 0.000 1.201 79 Q HN 0.556 nan 8.270 nan 0.000 0.370 80 L N 2.735 123.958 121.223 0.001 0.000 2.784 80 L HA 0.447 4.787 4.340 0.000 0.000 0.241 80 L C 0.389 177.263 176.870 0.007 0.000 1.352 80 L CA 0.397 55.240 54.840 0.005 0.000 0.911 80 L CB 1.021 43.086 42.059 0.010 0.000 1.227 80 L HN 0.215 nan 8.230 nan 0.000 0.501 81 Q N -0.530 119.265 119.800 -0.008 0.000 2.225 81 Q HA 0.090 4.430 4.340 0.000 0.000 0.230 81 Q C -0.032 175.939 176.000 -0.050 0.000 0.729 81 Q CA 0.180 55.967 55.803 -0.026 0.000 0.918 81 Q CB 1.596 30.320 28.738 -0.023 0.000 1.262 81 Q HN 0.419 nan 8.270 nan 0.000 0.473 82 D N 0.782 121.161 120.400 -0.036 0.000 2.772 82 D HA 0.403 5.043 4.640 0.000 0.000 0.273 82 D C 0.134 176.416 176.300 -0.030 0.000 1.233 82 D CA 0.167 54.143 54.000 -0.039 0.000 0.984 82 D CB -0.079 40.702 40.800 -0.031 0.000 1.000 82 D HN -0.056 nan 8.370 nan 0.000 0.514 83 L N 0.144 121.347 121.223 -0.032 0.000 3.486 83 L HA 0.387 4.727 4.340 0.000 0.000 0.181 83 L C 1.553 178.408 176.870 -0.024 0.000 1.261 83 L CA -0.317 54.511 54.840 -0.022 0.000 0.909 83 L CB -0.173 41.879 42.059 -0.011 0.000 1.742 83 L HN 0.051 nan 8.230 nan 0.000 0.599 84 E N -0.126 120.064 120.200 -0.018 0.000 2.489 84 E HA 0.012 4.362 4.350 0.000 0.000 0.204 84 E C -0.377 176.207 176.600 -0.027 0.000 1.006 84 E CA -0.109 56.283 56.400 -0.013 0.000 0.936 84 E CB 0.589 30.293 29.700 0.006 0.000 1.002 84 E HN 0.384 nan 8.360 nan 0.000 0.488 85 D N 0.412 120.779 120.400 -0.055 0.000 2.450 85 D HA -0.060 4.580 4.640 0.000 0.000 0.247 85 D C 1.002 177.160 176.300 -0.237 0.000 1.162 85 D CA 0.666 54.574 54.000 -0.153 0.000 0.879 85 D CB 1.312 41.993 40.800 -0.199 0.000 1.163 85 D HN 0.072 nan 8.370 nan 0.000 0.472 86 T N 0.263 114.643 114.554 -0.290 0.000 3.146 86 T HA 0.155 4.505 4.350 0.000 0.000 0.235 86 T C 0.452 174.976 174.700 -0.293 0.000 0.985 86 T CA 0.084 62.050 62.100 -0.223 0.000 1.265 86 T CB -0.002 68.809 68.868 -0.096 0.000 0.946 86 T HN 0.362 nan 8.240 nan 0.000 0.418 87 T N 1.995 116.348 114.554 -0.334 0.000 3.160 87 T HA 0.551 4.901 4.350 0.000 0.000 0.344 87 T C -1.180 173.467 174.700 -0.089 0.000 0.981 87 T CA -0.731 61.235 62.100 -0.222 0.000 1.170 87 T CB 0.405 69.238 68.868 -0.058 0.000 1.016 87 T HN 0.557 nan 8.240 nan 0.000 0.492 88 F N -0.836 119.105 119.950 -0.015 0.000 2.991 88 F HA 0.410 4.937 4.527 0.000 0.000 0.315 88 F C -0.752 175.037 175.800 -0.019 0.000 1.263 88 F CA -0.888 57.104 58.000 -0.013 0.000 0.886 88 F CB -0.360 38.618 39.000 -0.037 0.000 1.589 88 F HN 0.202 nan 8.300 nan 0.000 0.488 89 D N 2.366 122.748 120.400 -0.030 0.000 2.957 89 D HA 0.208 4.848 4.640 0.000 0.000 0.352 89 D C 0.297 176.607 176.300 0.017 0.000 1.352 89 D CA -0.125 53.878 54.000 0.005 0.000 0.831 89 D CB 0.619 41.355 40.800 -0.107 0.000 1.147 89 D HN 0.575 nan 8.370 nan 0.000 0.467 90 R N -0.817 119.704 120.500 0.034 0.000 2.553 90 R HA 0.464 4.804 4.340 0.000 0.000 0.263 90 R C 0.142 176.437 176.300 -0.009 0.000 1.066 90 R CA -0.662 55.459 56.100 0.034 0.000 1.135 90 R CB 0.653 30.934 30.300 -0.032 0.000 1.148 90 R HN -0.307 nan 8.270 nan 0.000 0.558 91 D N -0.561 119.807 120.400 -0.054 0.000 3.032 91 D HA 0.110 4.750 4.640 0.000 0.000 0.241 91 D C -0.560 175.647 176.300 -0.154 0.000 1.196 91 D CA 0.360 54.345 54.000 -0.025 0.000 0.927 91 D CB 0.032 40.947 40.800 0.192 0.000 1.129 91 D HN 0.687 nan 8.370 nan 0.000 0.458 92 T N -0.980 113.504 114.554 -0.118 0.000 3.827 92 T HA -0.058 4.292 4.350 0.000 0.000 0.307 92 T C 1.015 175.705 174.700 -0.017 0.000 0.930 92 T CA -0.311 61.734 62.100 -0.092 0.000 1.171 92 T CB -0.375 68.396 68.868 -0.161 0.000 1.092 92 T HN 0.117 nan 8.240 nan 0.000 0.489 93 L N 2.016 123.246 121.223 0.011 0.000 2.341 93 L HA 0.400 4.740 4.340 0.000 0.000 0.214 93 L C 0.822 177.796 176.870 0.173 0.000 1.115 93 L CA 1.205 56.096 54.840 0.086 0.000 0.820 93 L CB -0.200 41.925 42.059 0.109 0.000 0.944 93 L HN 0.253 nan 8.230 nan 0.000 0.452 94 E N 0.757 121.047 120.200 0.150 0.000 2.104 94 E HA 0.410 4.760 4.350 0.000 0.000 0.278 94 E C -0.719 175.989 176.600 0.180 0.000 1.127 94 E CA 0.226 56.753 56.400 0.211 0.000 0.897 94 E CB 0.159 29.940 29.700 0.135 0.000 1.043 94 E HN 0.339 nan 8.360 nan 0.000 0.410 95 A N 5.198 128.174 122.820 0.259 0.000 2.771 95 A HA 0.303 4.623 4.320 0.000 0.000 0.301 95 A C -1.426 176.173 177.584 0.025 0.000 1.194 95 A CA -0.502 51.594 52.037 0.098 0.000 0.837 95 A CB 0.028 19.027 19.000 -0.002 0.000 1.438 95 A HN 0.712 nan 8.150 nan 0.000 0.436 96 Y N 0.316 120.620 120.300 0.007 0.000 2.498 96 Y HA 0.352 4.902 4.550 0.000 0.000 0.278 96 Y C 1.399 177.300 175.900 0.001 0.000 1.148 96 Y CA 0.264 58.363 58.100 -0.002 0.000 1.126 96 Y CB 0.900 39.357 38.460 -0.005 0.000 1.320 96 Y HN 0.549 nan 8.280 nan 0.000 0.538 97 R N 0.947 121.545 120.500 0.164 0.000 2.772 97 R HA 0.376 4.716 4.340 0.000 0.000 0.358 97 R C -1.093 175.242 176.300 0.060 0.000 1.143 97 R CA -0.206 55.948 56.100 0.090 0.000 1.153 97 R CB -0.311 30.037 30.300 0.080 0.000 1.329 97 R HN 0.217 nan 8.270 nan 0.000 0.615 98 L N 0.090 121.343 121.223 0.050 0.000 3.639 98 L HA -0.275 4.065 4.340 0.000 0.000 0.648 98 L C 0.173 177.065 176.870 0.036 0.000 1.130 98 L CA 0.105 54.966 54.840 0.034 0.000 1.057 98 L CB -1.282 40.794 42.059 0.028 0.000 1.428 98 L HN 0.180 nan 8.230 nan 0.000 0.829 99 V N -0.502 119.441 119.914 0.049 0.000 3.058 99 V HA 0.092 4.212 4.120 0.000 0.000 0.233 99 V C 2.114 178.231 176.094 0.039 0.000 1.255 99 V CA 0.841 63.169 62.300 0.047 0.000 1.267 99 V CB -0.036 31.829 31.823 0.070 0.000 1.049 99 V HN 0.757 nan 8.190 nan 0.000 0.486 100 R N 1.454 121.979 120.500 0.041 0.000 2.261 100 R HA -0.112 4.228 4.340 0.000 0.000 0.236 100 R C 0.492 176.803 176.300 0.017 0.000 1.141 100 R CA 0.693 56.807 56.100 0.024 0.000 1.001 100 R CB -0.160 30.150 30.300 0.016 0.000 0.866 100 R HN 0.305 nan 8.270 nan 0.000 0.468 101 R N 2.226 122.738 120.500 0.020 0.000 2.413 101 R HA 0.017 4.357 4.340 0.000 0.000 0.333 101 R C 0.690 177.004 176.300 0.023 0.000 1.074 101 R CA 0.198 56.309 56.100 0.020 0.000 0.982 101 R CB 0.286 30.600 30.300 0.023 0.000 0.981 101 R HN -0.003 nan 8.270 nan 0.000 0.452 102 K N 2.158 122.571 120.400 0.022 0.000 2.879 102 K HA -0.046 4.274 4.320 0.000 0.000 0.324 102 K C 0.974 177.591 176.600 0.028 0.000 1.081 102 K CA 0.013 56.315 56.287 0.025 0.000 1.003 102 K CB -0.002 32.511 32.500 0.022 0.000 0.988 102 K HN 0.576 nan 8.250 nan 0.000 0.446 103 N N -0.343 118.373 118.700 0.028 0.000 3.535 103 N HA -0.287 4.453 4.740 0.000 0.000 0.197 103 N C 0.133 175.662 175.510 0.032 0.000 0.207 103 N CA 1.982 55.049 53.050 0.028 0.000 2.472 103 N CB -1.076 37.428 38.487 0.028 0.000 1.267 103 N HN 0.344 nan 8.380 nan 0.000 0.388 104 R N 3.411 123.933 120.500 0.037 0.000 2.291 104 R HA 0.379 4.719 4.340 0.000 0.000 0.333 104 R C -2.054 174.264 176.300 0.031 0.000 1.082 104 R CA -0.998 55.127 56.100 0.042 0.000 0.948 104 R CB 0.060 30.397 30.300 0.063 0.000 1.009 104 R HN 0.349 nan 8.270 nan 0.000 0.460 105 P HA -0.201 nan 4.420 nan 0.000 0.275 105 P C -0.016 177.286 177.300 0.004 0.000 1.212 105 P CA 0.470 63.581 63.100 0.017 0.000 0.793 105 P CB 0.473 32.183 31.700 0.017 0.000 0.820 106 V N -1.640 118.275 119.914 0.002 0.000 3.398 106 V HA 0.044 4.164 4.120 0.000 0.000 0.298 106 V C 0.597 176.684 176.094 -0.012 0.000 1.496 106 V CA 0.097 62.391 62.300 -0.010 0.000 1.044 106 V CB -0.883 30.941 31.823 0.001 0.000 0.880 106 V HN 0.802 nan 8.190 nan 0.000 0.443 107 K N 0.944 121.340 120.400 -0.006 0.000 2.373 107 K HA -0.288 4.032 4.320 0.000 0.000 0.170 107 K C 0.324 176.920 176.600 -0.007 0.000 1.479 107 K CA 1.976 58.260 56.287 -0.006 0.000 0.737 107 K CB -1.350 31.144 32.500 -0.010 0.000 0.601 107 K HN 0.106 nan 8.250 nan 0.000 0.972 108 L N -2.511 118.707 121.223 -0.009 0.000 3.414 108 L HA 0.364 4.704 4.340 0.000 0.000 0.172 108 L C 0.087 176.950 176.870 -0.011 0.000 1.268 108 L CA -0.263 54.572 54.840 -0.009 0.000 0.871 108 L CB 0.053 42.106 42.059 -0.009 0.000 1.470 108 L HN 0.657 nan 8.230 nan 0.000 0.600 109 L N 0.792 122.008 121.223 -0.011 0.000 3.162 109 L HA -0.130 4.210 4.340 0.000 0.000 0.673 109 L C -0.698 176.165 176.870 -0.011 0.000 1.045 109 L CA 0.804 55.638 54.840 -0.011 0.000 1.297 109 L CB -0.805 41.245 42.059 -0.014 0.000 1.732 109 L HN 0.404 nan 8.230 nan 0.000 0.855 110 A N 2.711 125.525 122.820 -0.009 0.000 2.530 110 A HA 0.912 5.232 4.320 0.000 0.000 0.288 110 A C 0.061 177.640 177.584 -0.008 0.000 1.172 110 A CA 0.208 52.239 52.037 -0.009 0.000 0.733 110 A CB 1.745 20.738 19.000 -0.011 0.000 1.320 110 A HN 0.786 nan 8.150 nan 0.000 0.419 111 S N -1.315 114.380 115.700 -0.008 0.000 2.154 111 S HA 0.694 5.164 4.470 0.000 0.000 0.201 111 S C 0.772 175.368 174.600 -0.007 0.000 1.305 111 S CA 0.653 58.849 58.200 -0.007 0.000 1.238 111 S CB 0.284 63.480 63.200 -0.006 0.000 0.810 111 S HN 1.801 nan 8.310 nan 0.000 0.411 112 G N -1.857 106.939 108.800 -0.007 0.000 2.976 112 G HA2 0.505 4.465 3.960 0.000 0.000 0.276 112 G HA3 0.505 4.465 3.960 0.000 0.000 0.276 112 G C -0.323 174.573 174.900 -0.007 0.000 1.207 112 G CA 0.680 45.776 45.100 -0.007 0.000 0.803 112 G HN 0.557 nan 8.290 nan 0.000 0.572 113 E N -1.309 118.887 120.200 -0.007 0.000 3.979 113 E HA -0.281 4.069 4.350 0.000 0.000 0.208 113 E C 0.521 177.117 176.600 -0.008 0.000 1.230 113 E CA 1.932 58.328 56.400 -0.007 0.000 2.178 113 E CB -0.986 28.711 29.700 -0.006 0.000 1.846 113 E HN 1.275 nan 8.360 nan 0.000 0.311 114 I N 0.225 120.790 120.570 -0.009 0.000 8.479 114 I HA -0.196 3.974 4.170 0.000 0.000 0.126 114 I C 0.778 176.889 176.117 -0.010 0.000 1.851 114 I CA 1.367 62.660 61.300 -0.011 0.000 2.049 114 I CB -1.804 36.189 38.000 -0.013 0.000 3.827 114 I HN 0.318 nan 8.210 nan 0.000 0.173 115 S N 5.588 121.282 115.700 -0.010 0.000 2.540 115 S HA 0.272 4.742 4.470 0.000 0.000 0.218 115 S C 0.781 175.374 174.600 -0.011 0.000 0.977 115 S CA -0.210 57.984 58.200 -0.010 0.000 0.918 115 S CB 0.747 63.942 63.200 -0.008 0.000 0.806 115 S HN 0.526 nan 8.310 nan 0.000 0.496 116 R N 0.515 121.006 120.500 -0.014 0.000 3.145 116 R HA 0.883 5.223 4.340 0.000 0.000 0.253 116 R C -1.073 175.215 176.300 -0.021 0.000 1.289 116 R CA -0.701 55.389 56.100 -0.017 0.000 1.030 116 R CB 0.574 30.863 30.300 -0.018 0.000 1.387 116 R HN 0.085 nan 8.270 nan 0.000 0.466 117 A N -0.058 122.746 122.820 -0.026 0.000 2.610 117 A HA 0.716 5.036 4.320 0.000 0.000 0.291 117 A C -0.895 176.663 177.584 -0.043 0.000 1.086 117 A CA -0.246 51.772 52.037 -0.032 0.000 0.677 117 A CB 1.208 20.191 19.000 -0.027 0.000 1.278 117 A HN 0.554 nan 8.150 nan 0.000 0.414 118 V N -2.678 117.206 119.914 -0.050 0.000 3.065 118 V HA 0.984 5.104 4.120 0.000 0.000 0.312 118 V C -0.330 175.726 176.094 -0.064 0.000 1.412 118 V CA -0.045 62.213 62.300 -0.071 0.000 1.039 118 V CB 1.082 32.849 31.823 -0.093 0.000 1.077 118 V HN 1.788 nan 8.190 nan 0.000 0.473 119 T N -0.206 114.301 114.554 -0.079 0.000 2.971 119 T HA 0.748 5.098 4.350 0.000 0.000 0.304 119 T C -1.658 173.009 174.700 -0.055 0.000 1.038 119 T CA -0.228 61.838 62.100 -0.058 0.000 1.007 119 T CB 1.298 70.137 68.868 -0.049 0.000 1.055 119 T HN 1.183 nan 8.240 nan 0.000 0.451 120 V N 4.965 124.862 119.914 -0.028 0.000 2.841 120 V HA 0.434 4.554 4.120 0.000 0.000 0.310 120 V C -0.200 175.918 176.094 0.039 0.000 1.090 120 V CA -1.080 61.221 62.300 0.002 0.000 0.930 120 V CB 1.935 33.754 31.823 -0.007 0.000 1.014 120 V HN 0.957 nan 8.190 nan 0.000 0.425 121 H N 3.577 122.634 119.070 -0.021 0.000 2.998 121 H HA 0.197 4.753 4.556 0.000 0.000 0.241 121 H C 0.958 176.281 175.328 -0.007 0.000 1.852 121 H CA 0.565 56.607 56.048 -0.010 0.000 1.419 121 H CB 0.976 30.737 29.762 -0.001 0.000 1.793 121 H HN 0.580 nan 8.280 nan 0.000 0.553 122 V N 3.469 123.372 119.914 -0.017 0.000 2.219 122 V HA -0.278 3.842 4.120 0.000 0.000 0.248 122 V C 0.634 176.731 176.094 0.005 0.000 1.053 122 V CA 2.473 64.770 62.300 -0.006 0.000 1.009 122 V CB -0.176 31.626 31.823 -0.035 0.000 0.636 122 V HN 0.954 nan 8.190 nan 0.000 0.445 123 D N 0.161 120.535 120.400 -0.044 0.000 2.751 123 D HA -0.147 4.493 4.640 0.000 0.000 0.233 123 D C -0.068 176.234 176.300 0.003 0.000 1.149 123 D CA 1.089 55.083 54.000 -0.011 0.000 0.682 123 D CB -1.522 39.309 40.800 0.051 0.000 1.068 123 D HN 1.003 nan 8.370 nan 0.000 0.429 124 A N -0.769 122.046 122.820 -0.008 0.000 2.604 124 A HA 0.794 5.114 4.320 0.000 0.000 0.295 124 A C -0.690 176.888 177.584 -0.010 0.000 1.067 124 A CA 0.067 52.101 52.037 -0.004 0.000 0.683 124 A CB 2.069 21.070 19.000 0.001 0.000 1.281 124 A HN 0.613 nan 8.150 nan 0.000 0.407 125 A N 0.903 123.719 122.820 -0.008 0.000 3.339 125 A HA 0.623 4.943 4.320 0.000 0.000 0.219 125 A C 0.266 177.847 177.584 -0.006 0.000 0.974 125 A CA 0.602 52.634 52.037 -0.009 0.000 1.050 125 A CB -0.466 18.527 19.000 -0.010 0.000 1.271 125 A HN 1.715 nan 8.150 nan 0.000 0.565 126 S N -0.079 115.618 115.700 -0.005 0.000 2.587 126 S HA 0.447 4.917 4.470 0.000 0.000 0.260 126 S C 1.304 175.901 174.600 -0.004 0.000 1.353 126 S CA 0.496 58.694 58.200 -0.004 0.000 0.995 126 S CB 0.894 64.091 63.200 -0.005 0.000 0.912 126 S HN 1.433 nan 8.310 nan 0.000 0.568 127 A N 1.895 124.713 122.820 -0.003 0.000 2.387 127 A HA 0.588 4.908 4.320 0.000 0.000 0.234 127 A C 1.641 179.223 177.584 -0.003 0.000 1.253 127 A CA 0.588 52.624 52.037 -0.003 0.000 0.894 127 A CB -0.688 18.312 19.000 -0.001 0.000 0.963 127 A HN 0.913 nan 8.150 nan 0.000 0.508 128 A N 0.468 123.286 122.820 -0.004 0.000 1.843 128 A HA 0.484 4.804 4.320 0.000 0.000 0.213 128 A C 1.699 179.279 177.584 -0.005 0.000 1.239 128 A CA 0.953 52.988 52.037 -0.004 0.000 0.606 128 A CB -0.913 18.084 19.000 -0.005 0.000 0.903 128 A HN 1.085 nan 8.150 nan 0.000 0.455 129 A N 0.494 123.310 122.820 -0.007 0.000 3.026 129 A HA 0.476 4.796 4.320 0.000 0.000 0.272 129 A C 0.946 178.525 177.584 -0.008 0.000 1.782 129 A CA 0.140 52.172 52.037 -0.008 0.000 1.451 129 A CB -1.211 17.783 19.000 -0.010 0.000 1.081 129 A HN 0.699 nan 8.150 nan 0.000 0.611 130 I N -2.835 117.731 120.570 -0.007 0.000 3.790 130 I HA 0.185 4.355 4.170 0.000 0.000 0.305 130 I C 1.317 177.430 176.117 -0.007 0.000 1.253 130 I CA 0.273 61.568 61.300 -0.007 0.000 1.355 130 I CB 0.104 38.100 38.000 -0.005 0.000 1.137 130 I HN 0.199 nan 8.210 nan 0.000 0.435 131 K N 2.205 122.601 120.400 -0.007 0.000 2.476 131 K HA 0.524 4.844 4.320 0.000 0.000 0.196 131 K C 0.032 176.627 176.600 -0.008 0.000 1.025 131 K CA 0.191 56.473 56.287 -0.007 0.000 1.138 131 K CB 0.560 33.057 32.500 -0.006 0.000 0.860 131 K HN 0.415 nan 8.250 nan 0.000 0.515 132 A N 0.439 123.253 122.820 -0.010 0.000 2.495 132 A HA 0.345 4.665 4.320 0.000 0.000 0.297 132 A C -0.354 177.222 177.584 -0.013 0.000 1.036 132 A CA -0.563 51.467 52.037 -0.012 0.000 0.982 132 A CB 1.007 20.000 19.000 -0.012 0.000 1.476 132 A HN -0.024 nan 8.150 nan 0.000 0.393 133 V N 1.541 121.446 119.914 -0.014 0.000 3.943 133 V HA 0.217 4.337 4.120 0.000 0.000 0.279 133 V C 0.640 176.723 176.094 -0.018 0.000 1.780 133 V CA 1.569 63.859 62.300 -0.016 0.000 1.248 133 V CB 0.510 32.324 31.823 -0.014 0.000 0.998 133 V HN 0.909 nan 8.190 nan 0.000 0.350 134 E N -0.021 120.169 120.200 -0.017 0.000 2.583 134 E HA 0.464 4.814 4.350 0.000 0.000 0.204 134 E C 1.805 178.395 176.600 -0.017 0.000 0.860 134 E CA 1.179 57.568 56.400 -0.017 0.000 1.473 134 E CB 0.586 30.277 29.700 -0.015 0.000 1.469 134 E HN 0.438 nan 8.360 nan 0.000 0.788 135 A N 1.172 123.982 122.820 -0.015 0.000 1.948 135 A HA -0.113 4.207 4.320 0.000 0.000 0.220 135 A C 2.306 179.879 177.584 -0.018 0.000 1.177 135 A CA 2.363 54.391 52.037 -0.015 0.000 0.636 135 A CB -0.849 18.143 19.000 -0.013 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.449 136 A N -1.813 120.995 122.820 -0.020 0.000 1.935 136 A HA 0.457 4.777 4.320 0.000 0.000 0.214 136 A C 1.551 179.118 177.584 -0.028 0.000 1.178 136 A CA 1.566 53.588 52.037 -0.025 0.000 0.640 136 A CB -0.844 18.140 19.000 -0.026 0.000 0.825 136 A HN 2.219 nan 8.150 nan 0.000 0.447 137 G N -3.325 105.460 108.800 -0.025 0.000 2.570 137 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 137 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 137 G C 0.516 175.398 174.900 -0.029 0.000 1.257 137 G CA -0.013 45.071 45.100 -0.026 0.000 0.846 137 G HN 2.272 nan 8.290 nan 0.000 0.627 138 G N 1.030 109.813 108.800 -0.028 0.000 3.002 138 G HA2 0.494 4.454 3.960 0.000 0.000 0.224 138 G HA3 0.494 4.454 3.960 0.000 0.000 0.224 138 G C 0.650 175.529 174.900 -0.034 0.000 1.013 138 G CA 0.943 46.024 45.100 -0.031 0.000 1.200 138 G HN 2.907 nan 8.290 nan 0.000 0.589 139 R N -1.760 118.720 120.500 -0.033 0.000 3.349 139 R HA -0.231 4.109 4.340 0.000 0.000 0.642 139 R C 0.697 176.977 176.300 -0.034 0.000 0.241 139 R CA 2.094 58.173 56.100 -0.035 0.000 1.971 139 R CB -1.292 28.980 30.300 -0.046 0.000 0.807 139 R HN 1.649 nan 8.270 nan 0.000 0.642 140 V N -1.249 118.643 119.914 -0.037 0.000 3.889 140 V HA 0.161 4.281 4.120 0.000 0.000 0.184 140 V C 0.194 176.263 176.094 -0.041 0.000 1.311 140 V CA 0.848 63.129 62.300 -0.033 0.000 1.277 140 V CB 0.226 32.033 31.823 -0.025 0.000 1.364 140 V HN 0.851 nan 8.190 nan 0.000 0.567 141 V N 4.770 124.659 119.914 -0.042 0.000 5.441 141 V HA -0.183 3.937 4.120 0.000 0.000 0.337 141 V C -0.039 176.029 176.094 -0.043 0.000 0.698 141 V CA 0.577 62.848 62.300 -0.047 0.000 1.257 141 V CB -1.542 30.239 31.823 -0.070 0.000 1.476 141 V HN 0.454 nan 8.190 nan 0.000 0.453 142 L N 8.363 129.568 121.223 -0.029 0.000 2.395 142 L HA 0.468 4.808 4.340 0.000 0.000 0.269 142 L C -0.043 176.815 176.870 -0.020 0.000 1.133 142 L CA -0.624 54.203 54.840 -0.022 0.000 0.812 142 L CB 0.827 42.878 42.059 -0.014 0.000 1.125 142 L HN 0.538 nan 8.230 nan 0.000 0.452 143 P HA 0.229 nan 4.420 nan 0.000 0.211 143 P C 0.062 177.361 177.300 -0.000 0.000 1.028 143 P CA 0.280 63.375 63.100 -0.008 0.000 1.063 143 P CB 2.251 33.948 31.700 -0.006 0.000 0.867 144 E N 0.000 120.202 120.200 0.003 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.403 56.400 0.006 0.000 0.976 144 E CB 0.000 29.706 29.700 0.010 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440