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 3lwp_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPSYVKFEVP KELAEKALQA VEIARDTGKI RKGTNETTKA VERGQAKLVI DATA SEQUENCE IAEDVDPEEI VAHLPPLCEE KEIPYIYVPS KKELGAAAGI EVAAASVAII DATA SEQUENCE EPGKARDLVE EIAMKVKELM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.478 176.600 -0.203 0.000 0.988 4 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 4 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 5 P HA -0.085 nan 4.420 nan 0.000 0.266 5 P C 0.679 177.756 177.300 -0.372 0.000 1.180 5 P CA 0.272 63.172 63.100 -0.332 0.000 0.765 5 P CB 0.668 32.012 31.700 -0.594 0.000 0.806 6 S N 1.353 116.938 115.700 -0.191 0.000 2.461 6 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 6 S C 1.708 176.256 174.600 -0.087 0.000 1.005 6 S CA 0.659 58.792 58.200 -0.112 0.000 0.942 6 S CB -1.021 62.169 63.200 -0.018 0.000 0.776 6 S HN 0.602 nan 8.310 nan 0.000 0.514 7 Y N 1.271 121.543 120.300 -0.046 0.000 2.571 7 Y HA 0.458 5.008 4.550 -0.000 0.000 0.294 7 Y C 0.480 176.341 175.900 -0.066 0.000 1.141 7 Y CA -0.490 57.595 58.100 -0.025 0.000 1.308 7 Y CB -0.757 37.703 38.460 -0.000 0.000 1.002 7 Y HN 0.070 nan 8.280 nan 0.000 0.551 8 V N 3.246 122.761 119.914 -0.665 0.000 2.326 8 V HA 0.036 4.156 4.120 -0.000 0.000 0.249 8 V C 1.043 176.741 176.094 -0.661 0.000 1.114 8 V CA -0.008 61.718 62.300 -0.957 0.000 1.028 8 V CB 0.397 31.644 31.823 -0.959 0.000 1.170 8 V HN 0.326 nan 8.190 nan 0.000 0.494 9 K N 3.987 124.087 120.400 -0.501 0.000 2.487 9 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 9 K C -0.111 176.488 176.600 -0.003 0.000 1.027 9 K CA 0.387 56.615 56.287 -0.099 0.000 1.054 9 K CB 0.203 32.830 32.500 0.212 0.000 0.824 9 K HN 0.699 nan 8.250 nan 0.000 0.510 10 F N -2.692 117.198 119.950 -0.099 0.000 2.769 10 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 10 F C -1.415 174.333 175.800 -0.087 0.000 1.146 10 F CA -1.561 56.409 58.000 -0.049 0.000 0.934 10 F CB 0.614 39.634 39.000 0.034 0.000 1.283 10 F HN -0.357 nan 8.300 nan 0.000 0.443 11 E N 1.889 122.239 120.200 0.250 0.000 2.344 11 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 11 E C -0.815 175.933 176.600 0.246 0.000 1.021 11 E CA -0.153 56.333 56.400 0.143 0.000 0.887 11 E CB 1.805 31.550 29.700 0.075 0.000 0.997 11 E HN 0.535 nan 8.360 nan 0.000 0.429 12 V N 5.327 125.346 119.914 0.176 0.000 2.487 12 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 12 V C -2.027 174.128 176.094 0.102 0.000 1.028 12 V CA -1.882 60.534 62.300 0.193 0.000 0.860 12 V CB 1.548 33.534 31.823 0.272 0.000 0.991 12 V HN 0.554 nan 8.190 nan 0.000 0.427 13 P HA 0.160 nan 4.420 nan 0.000 0.269 13 P C 0.723 178.050 177.300 0.046 0.000 1.211 13 P CA -0.135 62.993 63.100 0.047 0.000 0.781 13 P CB 0.850 32.571 31.700 0.035 0.000 0.877 14 K N 0.624 121.044 120.400 0.032 0.000 2.103 14 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 14 K C 1.535 178.153 176.600 0.029 0.000 1.052 14 K CA 1.202 57.507 56.287 0.030 0.000 0.945 14 K CB 0.008 32.521 32.500 0.021 0.000 0.722 14 K HN 0.357 nan 8.250 nan 0.000 0.443 15 E N 0.580 120.795 120.200 0.025 0.000 2.299 15 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 15 E C 1.501 178.116 176.600 0.026 0.000 0.998 15 E CA 0.253 56.666 56.400 0.022 0.000 0.851 15 E CB 0.073 29.782 29.700 0.015 0.000 0.795 15 E HN 0.070 nan 8.360 nan 0.000 0.492 16 L N -0.140 121.103 121.223 0.032 0.000 2.179 16 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 16 L C 1.812 178.713 176.870 0.052 0.000 1.096 16 L CA 1.673 56.536 54.840 0.039 0.000 0.779 16 L CB -0.491 41.595 42.059 0.045 0.000 0.922 16 L HN 0.054 nan 8.230 nan 0.000 0.443 17 A N -1.429 121.426 122.820 0.059 0.000 2.123 17 A HA 0.002 4.321 4.320 -0.000 0.000 0.214 17 A C 2.035 179.648 177.584 0.048 0.000 1.152 17 A CA 0.725 52.802 52.037 0.066 0.000 0.728 17 A CB -0.329 18.716 19.000 0.075 0.000 0.814 17 A HN 0.419 nan 8.150 nan 0.000 0.464 18 E N 0.527 120.749 120.200 0.037 0.000 2.122 18 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 18 E C 1.722 178.337 176.600 0.025 0.000 0.977 18 E CA 0.791 57.208 56.400 0.028 0.000 0.820 18 E CB -0.194 29.520 29.700 0.023 0.000 0.770 18 E HN 0.599 nan 8.360 nan 0.000 0.462 19 K N 0.709 121.124 120.400 0.025 0.000 2.097 19 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 19 K C 2.134 178.748 176.600 0.022 0.000 1.050 19 K CA 0.877 57.176 56.287 0.020 0.000 0.938 19 K CB -0.081 32.429 32.500 0.017 0.000 0.718 19 K HN 0.007 nan 8.250 nan 0.000 0.442 20 A N 2.015 124.852 122.820 0.030 0.000 1.869 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 20 A C 2.190 179.790 177.584 0.026 0.000 1.203 20 A CA 1.599 53.655 52.037 0.032 0.000 0.638 20 A CB -0.934 18.093 19.000 0.045 0.000 0.831 20 A HN 0.182 nan 8.150 nan 0.000 0.450 21 L N -0.686 120.554 121.223 0.027 0.000 2.079 21 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 21 L C 2.947 179.828 176.870 0.017 0.000 1.081 21 L CA 1.423 56.277 54.840 0.023 0.000 0.752 21 L CB -0.550 41.523 42.059 0.023 0.000 0.896 21 L HN 0.412 nan 8.230 nan 0.000 0.433 22 Q N -0.192 119.618 119.800 0.017 0.000 2.020 22 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 22 Q C 2.520 178.527 176.000 0.011 0.000 0.982 22 Q CA 1.924 57.734 55.803 0.013 0.000 0.838 22 Q CB -0.642 28.103 28.738 0.012 0.000 0.899 22 Q HN 0.555 nan 8.270 nan 0.000 0.423 23 A N 0.412 123.240 122.820 0.012 0.000 1.940 23 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 23 A C 2.445 180.035 177.584 0.010 0.000 1.176 23 A CA 1.676 53.719 52.037 0.010 0.000 0.631 23 A CB -0.595 18.411 19.000 0.011 0.000 0.814 23 A HN 0.218 nan 8.150 nan 0.000 0.446 24 V N -0.656 119.265 119.914 0.012 0.000 2.379 24 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 24 V C 2.416 178.515 176.094 0.009 0.000 1.044 24 V CA 2.134 64.440 62.300 0.011 0.000 1.036 24 V CB -0.659 31.171 31.823 0.012 0.000 0.664 24 V HN 0.626 nan 8.190 nan 0.000 0.453 25 E N 0.453 120.660 120.200 0.010 0.000 2.021 25 E HA -0.229 4.120 4.350 -0.000 0.000 0.200 25 E C 2.019 178.623 176.600 0.007 0.000 1.015 25 E CA 2.086 58.492 56.400 0.009 0.000 0.824 25 E CB -0.302 29.404 29.700 0.009 0.000 0.762 25 E HN 0.542 nan 8.360 nan 0.000 0.454 26 I N 0.296 120.870 120.570 0.007 0.000 2.076 26 I HA -0.332 3.837 4.170 -0.000 0.000 0.237 26 I C 2.425 178.545 176.117 0.005 0.000 1.059 26 I CA 1.186 62.489 61.300 0.006 0.000 1.317 26 I CB -0.531 37.473 38.000 0.006 0.000 1.037 26 I HN 0.190 nan 8.210 nan 0.000 0.398 27 A N 0.791 123.614 122.820 0.006 0.000 1.997 27 A HA -0.317 4.003 4.320 -0.000 0.000 0.221 27 A C 2.424 180.010 177.584 0.005 0.000 1.172 27 A CA 2.265 54.305 52.037 0.005 0.000 0.645 27 A CB -0.917 18.087 19.000 0.006 0.000 0.813 27 A HN 0.470 nan 8.150 nan 0.000 0.454 28 R N 0.257 120.760 120.500 0.005 0.000 2.083 28 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 28 R C 1.577 177.880 176.300 0.004 0.000 1.137 28 R CA 2.440 58.543 56.100 0.005 0.000 0.951 28 R CB -0.411 29.892 30.300 0.005 0.000 0.851 28 R HN 0.719 nan 8.270 nan 0.000 0.434 29 D N -1.845 118.557 120.400 0.004 0.000 2.338 29 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 29 D C 1.675 177.977 176.300 0.003 0.000 0.997 29 D CA 0.942 54.944 54.000 0.003 0.000 0.880 29 D CB -0.061 40.741 40.800 0.004 0.000 0.980 29 D HN 0.342 nan 8.370 nan 0.000 0.509 30 T N -3.128 111.428 114.554 0.003 0.000 3.044 30 T HA 0.358 4.707 4.350 -0.000 0.000 0.255 30 T C 1.279 175.981 174.700 0.003 0.000 1.073 30 T CA 0.535 62.637 62.100 0.003 0.000 1.125 30 T CB 0.159 69.029 68.868 0.003 0.000 0.908 30 T HN 0.201 nan 8.240 nan 0.000 0.480 31 G N 0.108 108.910 108.800 0.003 0.000 3.392 31 G HA2 0.594 4.554 3.960 -0.000 0.000 0.185 31 G HA3 0.594 4.554 3.960 -0.000 0.000 0.185 31 G C -1.282 173.619 174.900 0.003 0.000 1.206 31 G CA -0.720 44.382 45.100 0.003 0.000 0.776 31 G HN 0.382 nan 8.290 nan 0.000 0.697 32 K N 0.505 120.907 120.400 0.003 0.000 2.656 32 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 32 K C -1.090 175.512 176.600 0.003 0.000 1.002 32 K CA -0.453 55.836 56.287 0.003 0.000 0.880 32 K CB 1.347 33.849 32.500 0.003 0.000 1.232 32 K HN 0.604 nan 8.250 nan 0.000 0.456 33 I N -0.127 120.445 120.570 0.003 0.000 3.237 33 I HA 0.662 4.832 4.170 -0.000 0.000 0.308 33 I C -0.988 175.130 176.117 0.002 0.000 1.093 33 I CA -1.254 60.048 61.300 0.003 0.000 1.001 33 I CB 2.028 40.030 38.000 0.003 0.000 1.245 33 I HN 0.418 nan 8.210 nan 0.000 0.485 34 R N 1.859 122.360 120.500 0.001 0.000 2.575 34 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 34 R C -1.587 174.712 176.300 -0.001 0.000 0.983 34 R CA -1.018 55.082 56.100 0.000 0.000 0.887 34 R CB 2.353 32.653 30.300 -0.000 0.000 1.184 34 R HN 0.617 nan 8.270 nan 0.000 0.445 35 K N 0.896 121.295 120.400 -0.000 0.000 2.207 35 K HA 0.744 5.064 4.320 -0.000 0.000 0.255 35 K C -0.115 176.484 176.600 -0.002 0.000 0.941 35 K CA -0.704 55.582 56.287 -0.001 0.000 0.825 35 K CB 2.105 34.605 32.500 0.001 0.000 1.119 35 K HN 0.804 nan 8.250 nan 0.000 0.430 36 G N 0.710 109.508 108.800 -0.003 0.000 2.712 36 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 36 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 36 G C 0.312 175.210 174.900 -0.003 0.000 1.181 36 G CA -0.470 44.628 45.100 -0.003 0.000 0.762 36 G HN 0.491 nan 8.290 nan 0.000 0.641 37 T N 1.132 115.685 114.554 -0.001 0.000 2.962 37 T HA -0.092 4.257 4.350 -0.000 0.000 0.270 37 T C 2.182 176.900 174.700 0.031 0.000 1.088 37 T CA 1.432 63.538 62.100 0.010 0.000 1.127 37 T CB -0.141 68.740 68.868 0.022 0.000 0.883 37 T HN 0.549 nan 8.240 nan 0.000 0.493 38 N N 0.993 119.702 118.700 0.015 0.000 2.207 38 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 38 N C 1.806 177.322 175.510 0.009 0.000 1.020 38 N CA 1.014 54.070 53.050 0.011 0.000 0.858 38 N CB 0.125 38.610 38.487 -0.003 0.000 0.991 38 N HN 0.523 nan 8.380 nan 0.000 0.427 39 E N -0.405 119.798 120.200 0.005 0.000 2.106 39 E HA -0.072 4.277 4.350 -0.000 0.000 0.192 39 E C 1.754 178.356 176.600 0.004 0.000 0.984 39 E CA 1.125 57.527 56.400 0.003 0.000 0.806 39 E CB -0.036 29.664 29.700 0.000 0.000 0.750 39 E HN 0.303 nan 8.360 nan 0.000 0.458 40 T N 0.619 115.174 114.554 0.001 0.000 2.684 40 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 40 T C 2.012 176.711 174.700 -0.001 0.000 1.036 40 T CA 1.780 63.876 62.100 -0.007 0.000 1.148 40 T CB -0.407 68.447 68.868 -0.023 0.000 0.863 40 T HN 0.193 nan 8.240 nan 0.000 0.436 41 T N 2.179 116.747 114.554 0.023 0.000 2.777 41 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 41 T C 2.074 176.791 174.700 0.029 0.000 1.040 41 T CA 0.739 62.870 62.100 0.051 0.000 1.141 41 T CB -0.094 68.856 68.868 0.138 0.000 0.868 41 T HN 0.211 nan 8.240 nan 0.000 0.444 42 K N 1.882 122.293 120.400 0.018 0.000 2.020 42 K HA 0.008 4.328 4.320 -0.000 0.000 0.212 42 K C 2.621 179.225 176.600 0.008 0.000 1.050 42 K CA 1.593 57.886 56.287 0.009 0.000 0.929 42 K CB -1.089 31.414 32.500 0.005 0.000 0.714 42 K HN 0.393 nan 8.250 nan 0.000 0.443 43 A N 0.985 123.809 122.820 0.005 0.000 1.940 43 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 43 A C 2.581 180.168 177.584 0.005 0.000 1.176 43 A CA 1.758 53.798 52.037 0.004 0.000 0.631 43 A CB -0.654 18.348 19.000 0.002 0.000 0.814 43 A HN 0.081 nan 8.150 nan 0.000 0.446 44 V N -0.111 119.805 119.914 0.003 0.000 2.307 44 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 44 V C 2.408 178.507 176.094 0.009 0.000 1.045 44 V CA 2.309 64.612 62.300 0.004 0.000 1.024 44 V CB -0.818 31.001 31.823 -0.007 0.000 0.651 44 V HN 0.657 nan 8.190 nan 0.000 0.449 45 E N -0.103 120.104 120.200 0.011 0.000 2.118 45 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 45 E C 2.293 178.898 176.600 0.009 0.000 0.992 45 E CA 1.186 57.593 56.400 0.012 0.000 0.804 45 E CB -0.169 29.538 29.700 0.012 0.000 0.741 45 E HN 0.519 nan 8.360 nan 0.000 0.458 46 R N -0.273 120.232 120.500 0.007 0.000 2.313 46 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 46 R C 0.733 177.037 176.300 0.007 0.000 0.958 46 R CA 0.443 56.546 56.100 0.006 0.000 1.047 46 R CB 0.246 30.549 30.300 0.005 0.000 0.955 46 R HN 0.168 nan 8.270 nan 0.000 0.481 47 G N 1.672 110.477 108.800 0.008 0.000 2.351 47 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.297 47 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.297 47 G C 0.389 175.294 174.900 0.008 0.000 1.054 47 G CA 0.103 45.209 45.100 0.009 0.000 1.123 47 G HN 0.277 nan 8.290 nan 0.000 0.512 48 Q N -1.380 118.425 119.800 0.007 0.000 2.254 48 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 48 Q C 1.449 177.453 176.000 0.007 0.000 0.815 48 Q CA 0.738 56.545 55.803 0.006 0.000 0.961 48 Q CB 0.765 29.506 28.738 0.005 0.000 1.140 48 Q HN 1.117 nan 8.270 nan 0.000 0.502 49 A N 1.958 124.783 122.820 0.008 0.000 2.409 49 A HA 0.226 4.546 4.320 -0.000 0.000 0.267 49 A C 0.951 178.543 177.584 0.013 0.000 1.127 49 A CA -0.074 51.968 52.037 0.009 0.000 0.795 49 A CB 0.436 19.440 19.000 0.007 0.000 1.061 49 A HN -0.048 nan 8.150 nan 0.000 0.502 50 K N 0.985 121.392 120.400 0.012 0.000 2.262 50 K HA 0.174 4.494 4.320 -0.000 0.000 0.200 50 K C -0.304 176.306 176.600 0.017 0.000 1.049 50 K CA 0.571 56.865 56.287 0.012 0.000 0.979 50 K CB -0.163 32.342 32.500 0.009 0.000 0.773 50 K HN 0.560 nan 8.250 nan 0.000 0.474 51 L N 0.084 121.318 121.223 0.018 0.000 2.549 51 L HA 0.303 4.643 4.340 -0.000 0.000 0.259 51 L C -1.697 175.188 176.870 0.025 0.000 0.934 51 L CA -0.636 54.219 54.840 0.026 0.000 0.865 51 L CB 2.359 44.428 42.059 0.018 0.000 1.352 51 L HN -0.298 nan 8.230 nan 0.000 0.410 52 V N 5.669 125.609 119.914 0.043 0.000 2.398 52 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 52 V C -0.409 175.691 176.094 0.011 0.000 1.026 52 V CA -0.315 61.995 62.300 0.018 0.000 0.868 52 V CB 1.620 33.444 31.823 0.002 0.000 0.982 52 V HN 0.563 nan 8.190 nan 0.000 0.443 53 I N 6.423 126.985 120.570 -0.013 0.000 2.378 53 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 53 I C -0.173 175.921 176.117 -0.039 0.000 0.992 53 I CA 0.079 61.367 61.300 -0.019 0.000 1.154 53 I CB 1.458 39.461 38.000 0.006 0.000 1.315 53 I HN 0.375 nan 8.210 nan 0.000 0.448 54 I N 5.020 125.553 120.570 -0.062 0.000 2.474 54 I HA 0.670 4.839 4.170 -0.000 0.000 0.294 54 I C 0.213 176.409 176.117 0.131 0.000 1.005 54 I CA -0.947 60.344 61.300 -0.014 0.000 1.113 54 I CB 1.874 39.815 38.000 -0.099 0.000 1.289 54 I HN 0.616 nan 8.210 nan 0.000 0.436 55 A N 4.508 127.413 122.820 0.141 0.000 2.340 55 A HA 0.296 4.616 4.320 -0.000 0.000 0.268 55 A C 0.720 178.474 177.584 0.283 0.000 1.100 55 A CA -0.240 51.899 52.037 0.170 0.000 0.803 55 A CB 0.317 19.381 19.000 0.107 0.000 1.043 55 A HN 0.881 nan 8.150 nan 0.000 0.488 56 E N 0.328 120.648 120.200 0.200 0.000 2.442 56 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 56 E C -0.321 176.341 176.600 0.103 0.000 1.030 56 E CA 0.651 57.119 56.400 0.114 0.000 0.869 56 E CB 0.181 29.871 29.700 -0.018 0.000 0.857 56 E HN 0.816 nan 8.360 nan 0.000 0.505 57 D N 0.467 120.944 120.400 0.128 0.000 2.894 57 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 57 D C -0.206 176.172 176.300 0.130 0.000 1.291 57 D CA -0.295 53.765 54.000 0.100 0.000 0.840 57 D CB 0.033 40.868 40.800 0.058 0.000 1.044 57 D HN -0.204 nan 8.370 nan 0.000 0.484 58 V N 1.112 121.161 119.914 0.224 0.000 2.408 58 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 58 V C -0.310 175.861 176.094 0.128 0.000 1.047 58 V CA -0.381 62.000 62.300 0.134 0.000 0.937 58 V CB 1.012 32.847 31.823 0.020 0.000 0.999 58 V HN 0.202 nan 8.190 nan 0.000 0.472 59 D N 6.068 126.510 120.400 0.069 0.000 2.542 59 D HA 0.578 5.218 4.640 -0.000 0.000 0.252 59 D C -2.355 173.962 176.300 0.028 0.000 1.222 59 D CA -1.205 52.829 54.000 0.057 0.000 0.895 59 D CB 1.922 42.752 40.800 0.050 0.000 1.207 59 D HN 0.335 nan 8.370 nan 0.000 0.558 60 P HA 0.279 nan 4.420 nan 0.000 0.274 60 P C 0.454 177.765 177.300 0.019 0.000 1.231 60 P CA -0.394 62.721 63.100 0.025 0.000 0.790 60 P CB 0.913 32.619 31.700 0.010 0.000 0.951 61 E N 0.391 120.625 120.200 0.057 0.000 2.204 61 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 61 E C 1.172 177.733 176.600 -0.065 0.000 0.990 61 E CA 0.955 57.391 56.400 0.059 0.000 0.821 61 E CB 0.009 29.837 29.700 0.214 0.000 0.750 61 E HN 0.525 nan 8.360 nan 0.000 0.477 62 E N 0.504 120.694 120.200 -0.017 0.000 2.265 62 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 62 E C 1.631 178.219 176.600 -0.019 0.000 0.996 62 E CA 0.422 56.814 56.400 -0.012 0.000 0.832 62 E CB -0.031 29.664 29.700 -0.007 0.000 0.756 62 E HN 0.162 nan 8.360 nan 0.000 0.491 63 I N -0.513 120.025 120.570 -0.054 0.000 2.163 63 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 63 I C 1.973 178.084 176.117 -0.009 0.000 1.085 63 I CA 1.199 62.475 61.300 -0.040 0.000 1.347 63 I CB -0.163 37.803 38.000 -0.057 0.000 1.044 63 I HN 0.126 nan 8.210 nan 0.000 0.408 64 V N -3.316 116.477 119.914 -0.202 0.000 3.528 64 V HA 0.472 4.592 4.120 -0.000 0.000 0.294 64 V C 1.949 177.798 176.094 -0.408 0.000 1.404 64 V CA 0.381 62.479 62.300 -0.337 0.000 1.065 64 V CB -0.590 30.930 31.823 -0.505 0.000 0.904 64 V HN 0.173 nan 8.190 nan 0.000 0.435 65 A N 1.774 124.453 122.820 -0.234 0.000 2.015 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 65 A C 2.091 179.638 177.584 -0.061 0.000 1.163 65 A CA 1.739 53.706 52.037 -0.117 0.000 0.646 65 A CB -0.965 18.039 19.000 0.006 0.000 0.806 65 A HN 0.933 nan 8.150 nan 0.000 0.448 66 H N -0.912 118.097 119.070 -0.102 0.000 2.555 66 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 66 H C 1.624 176.886 175.328 -0.111 0.000 0.988 66 H CA 0.774 56.773 56.048 -0.082 0.000 1.178 66 H CB -0.530 29.189 29.762 -0.071 0.000 1.373 66 H HN 0.437 nan 8.280 nan 0.000 0.588 67 L N 0.665 121.442 121.223 -0.744 0.000 2.007 67 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 67 L C -0.285 176.291 176.870 -0.490 0.000 1.073 67 L CA 0.886 55.334 54.840 -0.653 0.000 0.744 67 L CB -1.144 40.544 42.059 -0.618 0.000 0.898 67 L HN 0.268 nan 8.230 nan 0.000 0.435 68 P HA -0.128 nan 4.420 nan 0.000 0.215 68 P C -1.501 175.608 177.300 -0.319 0.000 1.157 68 P CA 1.663 64.332 63.100 -0.720 0.000 0.874 68 P CB -1.066 30.411 31.700 -0.371 0.000 0.790 69 P HA -0.062 nan 4.420 nan 0.000 0.223 69 P C 1.706 178.988 177.300 -0.029 0.000 1.151 69 P CA 0.891 63.971 63.100 -0.032 0.000 0.787 69 P CB -0.348 31.353 31.700 0.002 0.000 0.788 70 L N -0.924 120.255 121.223 -0.073 0.000 2.023 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 70 L C 2.027 178.881 176.870 -0.026 0.000 1.073 70 L CA 1.716 56.535 54.840 -0.034 0.000 0.745 70 L CB -0.808 41.233 42.059 -0.031 0.000 0.900 70 L HN 0.059 nan 8.230 nan 0.000 0.435 71 C N 0.425 119.685 119.300 -0.067 0.000 2.367 71 C HA -0.248 4.212 4.460 -0.000 0.000 0.276 71 C C 2.483 177.520 174.990 0.078 0.000 1.195 71 C CA 1.238 60.265 59.018 0.014 0.000 1.756 71 C CB -1.186 26.583 27.740 0.049 0.000 2.046 71 C HN 0.550 nan 8.230 nan 0.000 0.453 72 E N 0.363 120.630 120.200 0.111 0.000 2.130 72 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 72 E C 2.009 178.653 176.600 0.073 0.000 0.998 72 E CA 1.685 58.161 56.400 0.126 0.000 0.806 72 E CB -0.283 29.506 29.700 0.148 0.000 0.738 72 E HN 0.738 nan 8.360 nan 0.000 0.459 73 E N 0.953 121.183 120.200 0.050 0.000 2.150 73 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 73 E C 1.242 177.862 176.600 0.033 0.000 0.985 73 E CA 1.086 57.508 56.400 0.037 0.000 0.814 73 E CB 0.277 29.993 29.700 0.028 0.000 0.752 73 E HN -0.073 nan 8.360 nan 0.000 0.466 74 K N 0.673 121.094 120.400 0.035 0.000 2.372 74 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 74 K C -0.491 176.132 176.600 0.038 0.000 1.022 74 K CA 0.239 56.544 56.287 0.031 0.000 1.125 74 K CB 0.383 32.898 32.500 0.025 0.000 0.855 74 K HN 0.225 nan 8.250 nan 0.000 0.524 75 E N 1.075 121.305 120.200 0.050 0.000 2.183 75 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 75 E C -0.634 175.998 176.600 0.054 0.000 1.364 75 E CA 0.381 56.813 56.400 0.054 0.000 0.700 75 E CB -1.530 28.192 29.700 0.036 0.000 1.106 75 E HN 0.341 nan 8.360 nan 0.000 0.347 76 I N 0.870 121.487 120.570 0.077 0.000 2.378 76 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 76 I C -2.116 174.079 176.117 0.130 0.000 0.992 76 I CA -2.502 58.845 61.300 0.078 0.000 1.154 76 I CB 1.465 39.502 38.000 0.062 0.000 1.315 76 I HN -0.134 nan 8.210 nan 0.000 0.448 77 P HA 0.174 nan 4.420 nan 0.000 0.275 77 P C -1.618 175.743 177.300 0.101 0.000 1.227 77 P CA 0.095 63.216 63.100 0.035 0.000 0.781 77 P CB 0.278 31.972 31.700 -0.010 0.000 0.906 78 Y N 0.889 121.194 120.300 0.008 0.000 2.534 78 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 78 Y C -1.315 174.556 175.900 -0.048 0.000 1.031 78 Y CA -1.529 56.532 58.100 -0.065 0.000 1.022 78 Y CB 1.169 39.539 38.460 -0.150 0.000 1.292 78 Y HN 0.293 nan 8.280 nan 0.000 0.459 79 I N 2.324 122.895 120.570 0.001 0.000 2.892 79 I HA 0.578 4.748 4.170 -0.000 0.000 0.306 79 I C -1.708 174.319 176.117 -0.151 0.000 1.078 79 I CA -1.306 59.988 61.300 -0.011 0.000 1.032 79 I CB 2.117 40.163 38.000 0.077 0.000 1.229 79 I HN 0.756 nan 8.210 nan 0.000 0.435 80 Y N 4.965 125.316 120.300 0.084 0.000 2.342 80 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 80 Y C -0.003 175.924 175.900 0.045 0.000 1.067 80 Y CA -0.633 57.489 58.100 0.038 0.000 1.128 80 Y CB 1.682 40.105 38.460 -0.060 0.000 1.200 80 Y HN 0.311 nan 8.280 nan 0.000 0.464 81 V N 0.513 120.539 119.914 0.187 0.000 2.919 81 V HA 0.537 4.657 4.120 -0.000 0.000 0.316 81 V C -2.535 173.624 176.094 0.108 0.000 1.077 81 V CA -2.670 59.703 62.300 0.121 0.000 0.977 81 V CB 1.959 33.831 31.823 0.082 0.000 1.039 81 V HN 0.449 nan 8.190 nan 0.000 0.441 82 P HA -0.041 nan 4.420 nan 0.000 0.214 82 P C 0.573 177.905 177.300 0.053 0.000 1.163 82 P CA 1.524 64.654 63.100 0.051 0.000 0.883 82 P CB 0.187 31.908 31.700 0.036 0.000 0.788 83 S N -1.472 114.259 115.700 0.051 0.000 2.513 83 S HA 0.329 4.799 4.470 -0.000 0.000 0.299 83 S C 0.884 175.512 174.600 0.047 0.000 1.087 83 S CA -0.779 57.448 58.200 0.045 0.000 1.012 83 S CB 1.131 64.350 63.200 0.032 0.000 1.044 83 S HN 0.013 nan 8.310 nan 0.000 0.485 84 K N 2.940 123.368 120.400 0.046 0.000 2.365 84 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 84 K C 1.601 178.217 176.600 0.028 0.000 1.042 84 K CA 0.556 56.867 56.287 0.039 0.000 0.987 84 K CB -0.061 32.463 32.500 0.039 0.000 0.779 84 K HN 0.415 nan 8.250 nan 0.000 0.484 85 K N 2.509 122.924 120.400 0.025 0.000 2.044 85 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 85 K C 2.104 178.715 176.600 0.019 0.000 1.049 85 K CA 1.689 57.988 56.287 0.020 0.000 0.945 85 K CB -0.070 32.441 32.500 0.017 0.000 0.724 85 K HN 0.432 nan 8.250 nan 0.000 0.440 86 E N 0.523 120.736 120.200 0.022 0.000 2.077 86 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 86 E C 1.996 178.609 176.600 0.021 0.000 0.989 86 E CA 1.437 57.850 56.400 0.021 0.000 0.800 86 E CB -0.528 29.186 29.700 0.024 0.000 0.746 86 E HN 0.284 nan 8.360 nan 0.000 0.452 87 L N 1.437 122.675 121.223 0.025 0.000 2.201 87 L HA 0.070 4.409 4.340 -0.000 0.000 0.212 87 L C 2.232 179.112 176.870 0.018 0.000 1.105 87 L CA 2.161 57.016 54.840 0.024 0.000 0.775 87 L CB -0.614 41.463 42.059 0.030 0.000 0.913 87 L HN 0.254 nan 8.230 nan 0.000 0.440 88 G N -1.103 107.707 108.800 0.016 0.000 2.394 88 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 88 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 88 G C 1.591 176.497 174.900 0.011 0.000 1.165 88 G CA 0.591 45.698 45.100 0.012 0.000 0.784 88 G HN 0.585 nan 8.290 nan 0.000 0.535 89 A N 1.296 124.123 122.820 0.012 0.000 1.902 89 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 89 A C 2.803 180.393 177.584 0.010 0.000 1.181 89 A CA 2.176 54.219 52.037 0.010 0.000 0.623 89 A CB -0.791 18.216 19.000 0.011 0.000 0.818 89 A HN 0.768 nan 8.150 nan 0.000 0.443 90 A N -0.131 122.696 122.820 0.012 0.000 1.940 90 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 90 A C 2.333 179.923 177.584 0.009 0.000 1.176 90 A CA 2.002 54.045 52.037 0.011 0.000 0.631 90 A CB -0.858 18.150 19.000 0.014 0.000 0.814 90 A HN 1.147 nan 8.150 nan 0.000 0.446 91 A N -1.988 120.837 122.820 0.009 0.000 2.235 91 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 91 A C 1.774 179.361 177.584 0.006 0.000 1.172 91 A CA 1.264 53.306 52.037 0.007 0.000 0.786 91 A CB -0.934 18.070 19.000 0.006 0.000 0.804 91 A HN 1.953 nan 8.150 nan 0.000 0.479 92 G N -0.688 108.115 108.800 0.006 0.000 2.141 92 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 92 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 92 G C 0.145 175.048 174.900 0.005 0.000 0.984 92 G CA 0.225 45.329 45.100 0.005 0.000 0.660 92 G HN 1.330 nan 8.290 nan 0.000 0.525 93 I N -3.711 116.863 120.570 0.005 0.000 2.797 93 I HA 0.741 4.911 4.170 -0.000 0.000 0.307 93 I C 0.949 177.069 176.117 0.006 0.000 1.033 93 I CA -1.208 60.095 61.300 0.005 0.000 1.071 93 I CB 1.505 39.508 38.000 0.004 0.000 1.255 93 I HN -0.044 nan 8.210 nan 0.000 0.445 94 E N 2.084 122.287 120.200 0.005 0.000 2.051 94 E HA 0.030 4.380 4.350 -0.000 0.000 0.189 94 E C 0.714 177.318 176.600 0.006 0.000 0.979 94 E CA 0.632 57.035 56.400 0.006 0.000 0.803 94 E CB 0.186 29.888 29.700 0.005 0.000 0.761 94 E HN 0.506 nan 8.360 nan 0.000 0.451 95 V N 1.666 121.584 119.914 0.006 0.000 3.566 95 V HA 0.028 4.148 4.120 -0.000 0.000 0.301 95 V C 0.626 176.724 176.094 0.007 0.000 1.105 95 V CA 0.265 62.569 62.300 0.006 0.000 1.142 95 V CB 0.940 32.766 31.823 0.004 0.000 1.107 95 V HN 0.267 nan 8.190 nan 0.000 0.481 96 A N 1.442 124.267 122.820 0.008 0.000 2.249 96 A HA 0.809 5.129 4.320 -0.000 0.000 0.281 96 A C 0.049 177.638 177.584 0.009 0.000 1.127 96 A CA 0.127 52.171 52.037 0.011 0.000 0.833 96 A CB 0.538 19.546 19.000 0.013 0.000 1.140 96 A HN 1.654 nan 8.150 nan 0.000 0.502 97 A N -1.274 121.553 122.820 0.011 0.000 2.476 97 A HA 0.616 4.936 4.320 -0.000 0.000 0.280 97 A C 0.572 178.161 177.584 0.009 0.000 1.081 97 A CA 0.213 52.255 52.037 0.007 0.000 0.753 97 A CB 0.584 19.588 19.000 0.006 0.000 1.248 97 A HN 2.084 nan 8.150 nan 0.000 0.424 98 A N 1.724 124.544 122.820 0.001 0.000 1.978 98 A HA 0.299 4.618 4.320 -0.000 0.000 0.220 98 A C 1.230 178.807 177.584 -0.012 0.000 1.170 98 A CA 2.022 54.056 52.037 -0.006 0.000 0.636 98 A CB -0.402 18.580 19.000 -0.031 0.000 0.810 98 A HN 2.300 nan 8.150 nan 0.000 0.448 99 S N -3.509 112.181 115.700 -0.017 0.000 2.565 99 S HA 0.584 5.053 4.470 -0.000 0.000 0.274 99 S C -1.257 173.331 174.600 -0.020 0.000 1.144 99 S CA -0.374 57.808 58.200 -0.030 0.000 0.849 99 S CB 1.359 64.518 63.200 -0.068 0.000 1.103 99 S HN 0.646 nan 8.310 nan 0.000 0.455 100 V N 0.663 120.565 119.914 -0.020 0.000 2.888 100 V HA 0.893 5.013 4.120 -0.000 0.000 0.309 100 V C -0.212 175.876 176.094 -0.012 0.000 1.114 100 V CA -0.304 61.989 62.300 -0.011 0.000 0.940 100 V CB 1.906 33.728 31.823 -0.001 0.000 1.021 100 V HN 1.500 nan 8.190 nan 0.000 0.426 101 A N 4.650 127.466 122.820 -0.007 0.000 2.303 101 A HA 0.840 5.159 4.320 -0.000 0.000 0.320 101 A C -0.626 176.959 177.584 0.002 0.000 1.192 101 A CA -0.485 51.550 52.037 -0.003 0.000 0.821 101 A CB 0.620 19.618 19.000 -0.004 0.000 1.188 101 A HN 0.772 nan 8.150 nan 0.000 0.492 102 I N 4.874 125.447 120.570 0.005 0.000 2.281 102 I HA 0.081 4.251 4.170 -0.000 0.000 0.293 102 I C 0.419 176.539 176.117 0.006 0.000 1.085 102 I CA -0.437 60.866 61.300 0.006 0.000 1.257 102 I CB 0.681 38.685 38.000 0.007 0.000 1.430 102 I HN 0.619 nan 8.210 nan 0.000 0.489 103 I N 4.114 124.686 120.570 0.004 0.000 2.277 103 I HA -0.015 4.155 4.170 -0.000 0.000 0.243 103 I C 0.970 177.089 176.117 0.004 0.000 1.094 103 I CA 1.289 62.592 61.300 0.004 0.000 1.393 103 I CB -0.539 37.463 38.000 0.003 0.000 1.078 103 I HN 0.550 nan 8.210 nan 0.000 0.417 104 E N 0.046 120.248 120.200 0.004 0.000 2.255 104 E HA 0.235 4.585 4.350 -0.000 0.000 0.256 104 E C -1.927 174.675 176.600 0.004 0.000 0.887 104 E CA -1.683 54.719 56.400 0.004 0.000 0.782 104 E CB 2.571 32.273 29.700 0.003 0.000 1.214 104 E HN -0.096 nan 8.360 nan 0.000 0.417 105 P HA -0.022 nan 4.420 nan 0.000 0.205 105 P C 0.661 177.963 177.300 0.004 0.000 1.203 105 P CA 1.479 64.582 63.100 0.004 0.000 0.926 105 P CB 0.146 31.848 31.700 0.004 0.000 0.767 106 G N -0.951 107.851 108.800 0.003 0.000 2.554 106 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 106 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 106 G C 0.898 175.799 174.900 0.003 0.000 1.172 106 G CA 0.306 45.407 45.100 0.003 0.000 0.950 106 G HN 0.223 nan 8.290 nan 0.000 0.557 107 K N 1.316 121.718 120.400 0.003 0.000 2.520 107 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 107 K C 2.198 178.800 176.600 0.003 0.000 1.043 107 K CA 1.183 57.472 56.287 0.003 0.000 0.944 107 K CB -0.246 32.256 32.500 0.003 0.000 0.770 107 K HN 0.711 nan 8.250 nan 0.000 0.480 108 A N 0.281 123.103 122.820 0.003 0.000 2.430 108 A HA 0.105 4.425 4.320 -0.000 0.000 0.243 108 A C 1.480 179.066 177.584 0.003 0.000 1.254 108 A CA -0.216 51.824 52.037 0.004 0.000 0.914 108 A CB 0.081 19.084 19.000 0.005 0.000 0.998 108 A HN 0.149 nan 8.150 nan 0.000 0.515 109 R N 0.378 120.880 120.500 0.002 0.000 2.096 109 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 109 R C 1.121 177.422 176.300 0.000 0.000 1.139 109 R CA 1.906 58.007 56.100 0.001 0.000 0.952 109 R CB -0.207 30.093 30.300 0.001 0.000 0.854 109 R HN 0.418 nan 8.270 nan 0.000 0.436 110 D N 0.335 120.735 120.400 0.000 0.000 2.103 110 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 110 D C 1.851 178.150 176.300 -0.001 0.000 0.978 110 D CA 0.658 54.658 54.000 -0.001 0.000 0.829 110 D CB -0.204 40.595 40.800 -0.001 0.000 0.981 110 D HN -0.004 nan 8.370 nan 0.000 0.464 111 L N 0.896 122.119 121.223 0.001 0.000 1.989 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 111 L C 2.357 179.228 176.870 0.001 0.000 1.071 111 L CA 1.468 56.309 54.840 0.002 0.000 0.749 111 L CB -0.877 41.185 42.059 0.004 0.000 0.890 111 L HN -0.108 nan 8.230 nan 0.000 0.431 112 V N -0.130 119.785 119.914 0.002 0.000 2.282 112 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 112 V C 2.656 178.748 176.094 -0.003 0.000 1.057 112 V CA 2.162 64.463 62.300 0.001 0.000 1.032 112 V CB -0.680 31.145 31.823 0.003 0.000 0.645 112 V HN 0.598 nan 8.190 nan 0.000 0.447 113 E N -0.335 119.862 120.200 -0.004 0.000 2.160 113 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 113 E C 2.263 178.857 176.600 -0.011 0.000 0.991 113 E CA 1.544 57.940 56.400 -0.007 0.000 0.810 113 E CB -0.025 29.671 29.700 -0.006 0.000 0.742 113 E HN 0.771 nan 8.360 nan 0.000 0.466 114 E N 0.513 120.707 120.200 -0.009 0.000 2.047 114 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 114 E C 2.187 178.777 176.600 -0.016 0.000 0.987 114 E CA 1.174 57.567 56.400 -0.012 0.000 0.799 114 E CB -0.146 29.550 29.700 -0.007 0.000 0.752 114 E HN 0.304 nan 8.360 nan 0.000 0.449 115 I N 1.375 121.938 120.570 -0.012 0.000 2.179 115 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 115 I C 2.691 178.789 176.117 -0.031 0.000 1.088 115 I CA 1.059 62.350 61.300 -0.014 0.000 1.357 115 I CB -0.477 37.523 38.000 -0.001 0.000 1.051 115 I HN 0.207 nan 8.210 nan 0.000 0.409 116 A N 0.571 123.373 122.820 -0.029 0.000 2.032 116 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 116 A C 2.311 179.861 177.584 -0.056 0.000 1.165 116 A CA 1.625 53.637 52.037 -0.042 0.000 0.645 116 A CB -0.392 18.592 19.000 -0.027 0.000 0.807 116 A HN 0.340 nan 8.150 nan 0.000 0.453 117 M N -0.317 119.255 119.600 -0.047 0.000 2.216 117 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 117 M C 1.941 178.200 176.300 -0.069 0.000 1.080 117 M CA 1.399 56.668 55.300 -0.051 0.000 1.153 117 M CB -1.050 31.528 32.600 -0.036 0.000 1.356 117 M HN 0.435 nan 8.290 nan 0.000 0.432 118 K N 0.748 121.109 120.400 -0.065 0.000 2.026 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 118 K C 1.993 178.513 176.600 -0.132 0.000 1.048 118 K CA 1.848 58.089 56.287 -0.076 0.000 0.929 118 K CB -1.110 31.361 32.500 -0.049 0.000 0.713 118 K HN 0.379 nan 8.250 nan 0.000 0.439 119 V N 0.787 120.609 119.914 -0.153 0.000 2.407 119 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 119 V C 2.405 178.303 176.094 -0.325 0.000 1.055 119 V CA 1.996 64.122 62.300 -0.289 0.000 1.049 119 V CB -0.660 31.026 31.823 -0.229 0.000 0.662 119 V HN 0.129 nan 8.190 nan 0.000 0.455 120 K N 1.010 121.290 120.400 -0.200 0.000 2.144 120 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 120 K C 1.953 178.454 176.600 -0.165 0.000 1.047 120 K CA 2.319 58.511 56.287 -0.160 0.000 0.927 120 K CB -0.452 31.989 32.500 -0.099 0.000 0.716 120 K HN 0.635 nan 8.250 nan 0.000 0.454 121 E N 0.001 120.101 120.200 -0.166 0.000 2.371 121 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 121 E C 1.707 178.200 176.600 -0.178 0.000 1.012 121 E CA 0.633 56.950 56.400 -0.138 0.000 0.860 121 E CB 0.024 29.661 29.700 -0.104 0.000 0.811 121 E HN 0.431 nan 8.360 nan 0.000 0.502 122 L N -0.119 120.925 121.223 -0.298 0.000 2.509 122 L HA 0.122 4.462 4.340 -0.000 0.000 0.222 122 L C 1.189 177.846 176.870 -0.355 0.000 1.123 122 L CA 0.172 54.784 54.840 -0.381 0.000 0.856 122 L CB -0.381 41.280 42.059 -0.663 0.000 0.985 122 L HN 0.034 nan 8.230 nan 0.000 0.456 123 M N 0.000 119.426 119.600 -0.290 0.000 2.572 123 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 123 M CA 0.000 55.220 55.300 -0.133 0.000 0.988 123 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411