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 2v48_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 1.025 121.540 120.500 0.026 0.000 3.235 3 R HA 0.420 4.760 4.340 -0.000 0.000 0.232 3 R C 0.284 176.603 176.300 0.032 0.000 1.475 3 R CA -0.134 55.984 56.100 0.030 0.000 1.405 3 R CB -0.547 29.768 30.300 0.025 0.000 1.266 3 R HN 0.590 nan 8.270 nan 0.000 0.650 4 I N 1.267 121.860 120.570 0.039 0.000 2.336 4 I HA -0.106 4.064 4.170 -0.000 0.000 0.111 4 I C 1.141 177.286 176.117 0.047 0.000 1.419 4 I CA 0.029 61.354 61.300 0.042 0.000 1.013 4 I CB -0.288 37.743 38.000 0.051 0.000 1.528 4 I HN 0.358 nan 8.210 nan 0.000 0.849 5 A N 1.075 123.932 122.820 0.061 0.000 2.591 5 A HA 0.267 4.587 4.320 -0.000 0.000 0.244 5 A C 1.293 178.917 177.584 0.067 0.000 1.031 5 A CA 0.641 52.721 52.037 0.072 0.000 0.767 5 A CB -1.366 17.698 19.000 0.106 0.000 0.942 5 A HN 1.070 nan 8.150 nan 0.000 0.514 6 G N 1.385 110.219 108.800 0.057 0.000 2.752 6 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.349 6 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.349 6 G C 0.612 175.537 174.900 0.042 0.000 1.181 6 G CA 1.245 46.375 45.100 0.050 0.000 0.949 6 G HN 1.891 nan 8.290 nan 0.000 0.562 7 V N 1.257 121.197 119.914 0.043 0.000 2.792 7 V HA 0.380 4.500 4.120 -0.000 0.000 0.360 7 V C -0.291 175.828 176.094 0.041 0.000 1.306 7 V CA -0.020 62.301 62.300 0.036 0.000 1.245 7 V CB 0.898 32.736 31.823 0.026 0.000 1.382 7 V HN 0.545 nan 8.190 nan 0.000 0.636 8 E N 1.589 121.821 120.200 0.055 0.000 2.092 8 E HA 0.575 4.925 4.350 -0.000 0.000 0.271 8 E C -1.198 175.444 176.600 0.070 0.000 0.919 8 E CA -0.618 55.822 56.400 0.066 0.000 0.760 8 E CB 2.124 31.878 29.700 0.089 0.000 1.106 8 E HN 0.291 nan 8.360 nan 0.000 0.408 9 I N 5.084 125.694 120.570 0.066 0.000 2.382 9 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 9 I C -1.759 174.410 176.117 0.087 0.000 1.007 9 I CA -1.816 59.524 61.300 0.065 0.000 1.142 9 I CB 1.358 39.386 38.000 0.046 0.000 1.289 9 I HN 0.363 nan 8.210 nan 0.000 0.453 10 P HA 0.268 nan 4.420 nan 0.000 0.248 10 P C 0.157 177.523 177.300 0.109 0.000 1.708 10 P CA -0.491 62.704 63.100 0.159 0.000 1.062 10 P CB 0.204 32.011 31.700 0.178 0.000 1.562 11 R N 1.525 122.069 120.500 0.074 0.000 2.577 11 R HA -0.131 4.209 4.340 -0.000 0.000 0.274 11 R C 0.883 177.215 176.300 0.054 0.000 0.977 11 R CA 0.648 56.780 56.100 0.053 0.000 1.087 11 R CB -0.421 29.904 30.300 0.041 0.000 0.898 11 R HN 0.259 nan 8.270 nan 0.000 0.429 12 N N 0.210 118.933 118.700 0.038 0.000 2.693 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 12 N C -1.162 174.372 175.510 0.039 0.000 1.119 12 N CA 1.527 54.598 53.050 0.034 0.000 0.717 12 N CB -0.552 37.956 38.487 0.034 0.000 1.071 12 N HN 0.474 nan 8.380 nan 0.000 0.555 13 K N 0.936 121.358 120.400 0.037 0.000 2.471 13 K HA 0.294 4.614 4.320 -0.000 0.000 0.252 13 K C 0.034 176.632 176.600 -0.004 0.000 0.938 13 K CA -0.801 55.501 56.287 0.026 0.000 0.796 13 K CB 2.114 34.642 32.500 0.047 0.000 1.161 13 K HN 0.146 nan 8.250 nan 0.000 0.425 14 R N 1.330 121.823 120.500 -0.012 0.000 2.638 14 R HA -0.043 4.297 4.340 -0.000 0.000 0.268 14 R C 1.203 177.482 176.300 -0.035 0.000 1.006 14 R CA -0.149 55.940 56.100 -0.019 0.000 1.088 14 R CB -0.331 29.959 30.300 -0.016 0.000 0.950 14 R HN 0.517 nan 8.270 nan 0.000 0.419 15 V N -0.383 119.518 119.914 -0.021 0.000 2.317 15 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 15 V C 1.566 177.642 176.094 -0.029 0.000 1.065 15 V CA 2.157 64.445 62.300 -0.019 0.000 1.049 15 V CB -0.907 30.913 31.823 -0.005 0.000 0.651 15 V HN 0.938 nan 8.190 nan 0.000 0.450 16 D N -0.094 120.289 120.400 -0.028 0.000 2.378 16 D HA -0.040 4.600 4.640 -0.000 0.000 0.222 16 D C 1.571 177.832 176.300 -0.065 0.000 0.980 16 D CA 1.198 55.182 54.000 -0.028 0.000 0.907 16 D CB 0.064 40.854 40.800 -0.016 0.000 0.899 16 D HN 0.493 nan 8.370 nan 0.000 0.527 17 V N 0.424 120.274 119.914 -0.107 0.000 3.001 17 V HA 0.199 4.319 4.120 -0.000 0.000 0.228 17 V C 2.476 178.335 176.094 -0.392 0.000 1.204 17 V CA 0.632 62.809 62.300 -0.205 0.000 1.247 17 V CB -0.602 31.132 31.823 -0.148 0.000 1.093 17 V HN 0.234 nan 8.190 nan 0.000 0.504 18 A N 0.357 123.007 122.820 -0.284 0.000 2.054 18 A HA -0.198 4.122 4.320 -0.000 0.000 0.223 18 A C 2.019 179.460 177.584 -0.239 0.000 1.169 18 A CA 1.750 53.625 52.037 -0.271 0.000 0.655 18 A CB -0.555 18.404 19.000 -0.069 0.000 0.812 18 A HN 0.412 nan 8.150 nan 0.000 0.462 19 L N -0.415 120.714 121.223 -0.157 0.000 2.395 19 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 19 L C 2.350 179.181 176.870 -0.065 0.000 1.130 19 L CA 1.828 56.636 54.840 -0.053 0.000 0.826 19 L CB -1.803 40.261 42.059 0.008 0.000 0.941 19 L HN 0.405 nan 8.230 nan 0.000 0.451 20 T N -1.138 113.287 114.554 -0.215 0.000 2.821 20 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 20 T C 1.752 176.479 174.700 0.046 0.000 1.046 20 T CA 1.177 63.195 62.100 -0.137 0.000 1.139 20 T CB -0.354 68.371 68.868 -0.239 0.000 0.871 20 T HN 0.347 nan 8.240 nan 0.000 0.454 21 Y N 0.377 120.709 120.300 0.054 0.000 2.574 21 Y HA 0.093 4.643 4.550 -0.000 0.000 0.294 21 Y C 0.652 176.597 175.900 0.075 0.000 1.142 21 Y CA -0.918 57.213 58.100 0.052 0.000 1.314 21 Y CB -0.454 38.029 38.460 0.037 0.000 0.991 21 Y HN 0.147 nan 8.280 nan 0.000 0.555 22 I N -0.094 120.601 120.570 0.209 0.000 2.692 22 I HA -0.184 3.986 4.170 -0.000 0.000 0.284 22 I C 0.126 176.387 176.117 0.239 0.000 1.159 22 I CA -0.395 61.022 61.300 0.194 0.000 1.423 22 I CB -0.116 37.977 38.000 0.155 0.000 1.380 22 I HN 0.078 nan 8.210 nan 0.000 0.580 23 Y N 5.371 125.715 120.300 0.074 0.000 2.674 23 Y HA 0.369 4.919 4.550 -0.000 0.000 0.354 23 Y C 1.189 177.106 175.900 0.030 0.000 1.089 23 Y CA 0.200 58.328 58.100 0.046 0.000 1.444 23 Y CB -0.075 38.409 38.460 0.040 0.000 1.187 23 Y HN 0.818 nan 8.280 nan 0.000 0.523 24 G N 5.415 114.176 108.800 -0.066 0.000 2.143 24 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.175 24 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.175 24 G C -0.577 174.218 174.900 -0.175 0.000 1.004 24 G CA -0.191 44.768 45.100 -0.234 0.000 0.671 24 G HN 0.616 nan 8.290 nan 0.000 0.512 25 I N 0.650 121.200 120.570 -0.033 0.000 2.548 25 I HA 0.606 4.776 4.170 -0.000 0.000 0.287 25 I C 0.557 176.681 176.117 0.010 0.000 1.103 25 I CA -0.465 60.832 61.300 -0.004 0.000 1.049 25 I CB 1.932 40.001 38.000 0.114 0.000 1.232 25 I HN 0.192 nan 8.210 nan 0.000 0.429 26 G N 3.183 111.972 108.800 -0.018 0.000 2.788 26 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 26 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 26 G C 0.367 175.265 174.900 -0.003 0.000 1.305 26 G CA -0.393 44.703 45.100 -0.006 0.000 1.005 26 G HN 0.521 nan 8.290 nan 0.000 0.496 27 K N -0.414 119.984 120.400 -0.004 0.000 2.189 27 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 27 K C 2.420 179.027 176.600 0.011 0.000 1.046 27 K CA 2.409 58.695 56.287 -0.001 0.000 0.928 27 K CB -0.499 32.000 32.500 -0.001 0.000 0.720 27 K HN 0.483 nan 8.250 nan 0.000 0.458 28 A N 0.432 123.255 122.820 0.004 0.000 1.825 28 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 28 A C 1.944 179.554 177.584 0.042 0.000 1.206 28 A CA 1.544 53.587 52.037 0.010 0.000 0.609 28 A CB -0.539 18.451 19.000 -0.016 0.000 0.851 28 A HN 0.324 nan 8.150 nan 0.000 0.445 29 R N -0.151 120.360 120.500 0.018 0.000 2.377 29 R HA 0.018 4.358 4.340 -0.000 0.000 0.207 29 R C 1.878 178.315 176.300 0.228 0.000 1.075 29 R CA 0.495 56.662 56.100 0.113 0.000 1.035 29 R CB -0.350 29.875 30.300 -0.124 0.000 0.857 29 R HN 0.567 nan 8.270 nan 0.000 0.475 30 A N 1.331 124.224 122.820 0.122 0.000 1.864 30 A HA -0.069 4.251 4.320 -0.000 0.000 0.213 30 A C 1.735 179.376 177.584 0.095 0.000 1.266 30 A CA 0.694 52.792 52.037 0.101 0.000 0.612 30 A CB -0.127 18.896 19.000 0.038 0.000 0.940 30 A HN 0.104 nan 8.150 nan 0.000 0.463 31 K N -0.226 120.213 120.400 0.065 0.000 2.015 31 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 31 K C 2.094 178.740 176.600 0.077 0.000 1.052 31 K CA 1.559 57.877 56.287 0.051 0.000 0.937 31 K CB -0.290 32.232 32.500 0.037 0.000 0.719 31 K HN 0.470 nan 8.250 nan 0.000 0.446 32 E N 0.776 121.047 120.200 0.119 0.000 2.103 32 E HA -0.301 4.049 4.350 -0.000 0.000 0.229 32 E C 1.993 178.714 176.600 0.202 0.000 1.061 32 E CA 2.089 58.597 56.400 0.180 0.000 0.916 32 E CB -0.374 29.488 29.700 0.271 0.000 0.806 32 E HN 0.326 nan 8.360 nan 0.000 0.489 33 A N 1.149 124.156 122.820 0.311 0.000 1.958 33 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 33 A C 2.356 179.951 177.584 0.019 0.000 1.178 33 A CA 1.475 53.693 52.037 0.302 0.000 0.642 33 A CB -0.691 18.509 19.000 0.333 0.000 0.816 33 A HN 0.376 nan 8.150 nan 0.000 0.453 34 L N -0.389 120.852 121.223 0.030 0.000 2.693 34 L HA -0.053 4.287 4.340 -0.000 0.000 0.242 34 L C 2.044 178.874 176.870 -0.066 0.000 1.157 34 L CA 1.094 55.918 54.840 -0.027 0.000 0.929 34 L CB -0.518 41.542 42.059 0.000 0.000 1.103 34 L HN 0.828 nan 8.230 nan 0.000 0.430 35 E N -0.882 119.256 120.200 -0.102 0.000 2.306 35 E HA -0.002 4.348 4.350 -0.000 0.000 0.201 35 E C 0.993 177.474 176.600 -0.199 0.000 0.874 35 E CA -0.344 55.992 56.400 -0.106 0.000 0.972 35 E CB 0.225 29.893 29.700 -0.053 0.000 0.957 35 E HN -0.007 nan 8.360 nan 0.000 0.492 36 K N 1.348 121.519 120.400 -0.381 0.000 2.745 36 K HA 0.154 4.474 4.320 -0.000 0.000 0.223 36 K C 0.306 176.535 176.600 -0.619 0.000 1.057 36 K CA 0.768 56.712 56.287 -0.572 0.000 1.217 36 K CB 0.735 32.668 32.500 -0.945 0.000 0.993 36 K HN 0.478 nan 8.250 nan 0.000 0.478 37 T N -6.300 108.037 114.554 -0.361 0.000 3.419 37 T HA 0.069 4.419 4.350 -0.000 0.000 0.291 37 T C 0.930 175.549 174.700 -0.136 0.000 0.865 37 T CA 0.072 62.031 62.100 -0.234 0.000 0.861 37 T CB -0.098 68.646 68.868 -0.206 0.000 1.229 37 T HN 0.178 nan 8.240 nan 0.000 0.727 38 G N 2.210 110.933 108.800 -0.128 0.000 2.306 38 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.274 38 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.274 38 G C -0.179 174.686 174.900 -0.058 0.000 0.890 38 G CA 0.487 45.539 45.100 -0.080 0.000 1.298 38 G HN 0.816 nan 8.290 nan 0.000 0.445 39 I N 0.451 120.991 120.570 -0.050 0.000 2.447 39 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 39 I C 0.358 176.462 176.117 -0.023 0.000 1.023 39 I CA -1.256 60.024 61.300 -0.033 0.000 1.083 39 I CB 1.634 39.616 38.000 -0.029 0.000 1.245 39 I HN 0.216 nan 8.210 nan 0.000 0.434 40 N N 8.227 126.917 118.700 -0.018 0.000 2.132 40 N HA -0.067 4.673 4.740 -0.000 0.000 0.280 40 N C -1.905 173.599 175.510 -0.010 0.000 1.318 40 N CA -0.380 52.662 53.050 -0.013 0.000 0.822 40 N CB 0.805 39.285 38.487 -0.011 0.000 1.058 40 N HN 0.297 nan 8.380 nan 0.000 0.489 41 P HA 0.025 nan 4.420 nan 0.000 0.214 41 P C -0.588 176.708 177.300 -0.007 0.000 1.162 41 P CA 0.927 64.023 63.100 -0.007 0.000 0.871 41 P CB 0.106 31.803 31.700 -0.005 0.000 0.783 42 A N 0.257 123.074 122.820 -0.006 0.000 2.797 42 A HA 0.424 4.744 4.320 -0.000 0.000 0.296 42 A C 0.540 178.121 177.584 -0.004 0.000 1.580 42 A CA 0.646 52.680 52.037 -0.005 0.000 1.277 42 A CB -1.353 17.645 19.000 -0.003 0.000 1.101 42 A HN 0.319 nan 8.150 nan 0.000 0.562 43 T N -0.838 113.713 114.554 -0.004 0.000 2.631 43 T HA 0.720 5.070 4.350 -0.000 0.000 0.261 43 T C -0.559 174.141 174.700 -0.000 0.000 1.109 43 T CA -0.902 61.196 62.100 -0.002 0.000 1.180 43 T CB 0.931 69.798 68.868 -0.003 0.000 1.756 43 T HN 0.467 nan 8.240 nan 0.000 0.443 44 R N -0.714 119.787 120.500 0.001 0.000 2.734 44 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 44 R C 0.882 177.186 176.300 0.006 0.000 1.021 44 R CA -0.608 55.495 56.100 0.005 0.000 0.893 44 R CB 1.303 31.607 30.300 0.008 0.000 1.244 44 R HN 0.409 nan 8.270 nan 0.000 0.464 45 V N 2.046 121.966 119.914 0.010 0.000 2.548 45 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 45 V C 2.171 178.272 176.094 0.012 0.000 1.055 45 V CA 2.184 64.492 62.300 0.013 0.000 1.065 45 V CB -0.586 31.249 31.823 0.020 0.000 0.681 45 V HN 0.667 nan 8.190 nan 0.000 0.462 46 K N 2.293 122.701 120.400 0.012 0.000 1.969 46 K HA -0.163 4.157 4.320 -0.000 0.000 0.220 46 K C 0.522 177.127 176.600 0.008 0.000 1.040 46 K CA 1.524 57.817 56.287 0.011 0.000 0.981 46 K CB -1.122 31.385 32.500 0.011 0.000 0.746 46 K HN 0.530 nan 8.250 nan 0.000 0.444 47 D N 2.567 122.970 120.400 0.006 0.000 2.383 47 D HA 0.219 4.859 4.640 -0.000 0.000 0.275 47 D C 0.171 176.472 176.300 0.003 0.000 1.344 47 D CA 0.336 54.338 54.000 0.004 0.000 0.984 47 D CB 0.006 40.807 40.800 0.003 0.000 1.104 47 D HN 0.527 nan 8.370 nan 0.000 0.524 48 L N -1.160 120.064 121.223 0.002 0.000 3.067 48 L HA 0.450 4.790 4.340 -0.000 0.000 0.252 48 L C -1.577 175.294 176.870 0.001 0.000 0.984 48 L CA -0.905 53.935 54.840 0.001 0.000 1.032 48 L CB 1.285 43.345 42.059 0.002 0.000 1.505 48 L HN 0.166 nan 8.230 nan 0.000 0.408 49 T N 0.441 114.994 114.554 -0.001 0.000 2.943 49 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 49 T C 0.562 175.262 174.700 0.000 0.000 1.015 49 T CA -0.365 61.735 62.100 -0.001 0.000 1.042 49 T CB 1.610 70.476 68.868 -0.003 0.000 1.055 49 T HN 0.712 nan 8.240 nan 0.000 0.500 50 E N 1.286 121.486 120.200 0.001 0.000 2.204 50 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 50 E C 2.075 178.675 176.600 -0.000 0.000 0.989 50 E CA 0.744 57.145 56.400 0.002 0.000 0.824 50 E CB -0.626 29.076 29.700 0.002 0.000 0.756 50 E HN 0.705 nan 8.360 nan 0.000 0.477 51 A N 1.233 124.052 122.820 -0.003 0.000 2.216 51 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 51 A C 1.772 179.352 177.584 -0.007 0.000 1.160 51 A CA 0.971 53.005 52.037 -0.005 0.000 0.725 51 A CB -0.244 18.752 19.000 -0.006 0.000 0.784 51 A HN 0.254 nan 8.150 nan 0.000 0.472 52 E N -0.980 119.217 120.200 -0.005 0.000 2.206 52 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 52 E C 1.743 178.342 176.600 -0.002 0.000 0.935 52 E CA 0.595 56.991 56.400 -0.007 0.000 0.875 52 E CB -0.146 29.550 29.700 -0.007 0.000 0.841 52 E HN 0.298 nan 8.360 nan 0.000 0.477 53 V N 1.812 121.727 119.914 0.002 0.000 2.244 53 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 53 V C 2.424 178.523 176.094 0.007 0.000 1.042 53 V CA 1.462 63.767 62.300 0.007 0.000 1.006 53 V CB -0.446 31.382 31.823 0.009 0.000 0.641 53 V HN 0.086 nan 8.190 nan 0.000 0.446 54 V N 0.234 120.151 119.914 0.004 0.000 2.233 54 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 54 V C 2.568 178.664 176.094 0.003 0.000 1.050 54 V CA 2.614 64.916 62.300 0.003 0.000 1.010 54 V CB -0.895 30.928 31.823 0.001 0.000 0.637 54 V HN 0.497 nan 8.190 nan 0.000 0.444 55 R N -0.449 120.051 120.500 -0.000 0.000 2.117 55 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 55 R C 2.334 178.639 176.300 0.008 0.000 1.143 55 R CA 1.713 57.812 56.100 -0.002 0.000 0.968 55 R CB -0.310 29.982 30.300 -0.013 0.000 0.863 55 R HN 0.441 nan 8.270 nan 0.000 0.444 56 L N 1.036 122.264 121.223 0.008 0.000 1.988 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 56 L C 2.300 179.191 176.870 0.034 0.000 1.071 56 L CA 1.860 56.714 54.840 0.022 0.000 0.744 56 L CB -0.912 41.158 42.059 0.017 0.000 0.893 56 L HN 0.254 nan 8.230 nan 0.000 0.433 57 R N -0.493 120.017 120.500 0.018 0.000 2.285 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.213 57 R C 1.873 178.162 176.300 -0.017 0.000 1.068 57 R CA 0.562 56.664 56.100 0.005 0.000 1.004 57 R CB 0.207 30.512 30.300 0.009 0.000 0.873 57 R HN 0.414 nan 8.270 nan 0.000 0.467 58 E N -0.380 119.818 120.200 -0.002 0.000 2.072 58 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 58 E C 1.375 177.960 176.600 -0.024 0.000 0.982 58 E CA 0.979 57.372 56.400 -0.011 0.000 0.803 58 E CB -0.346 29.358 29.700 0.006 0.000 0.755 58 E HN 0.329 nan 8.360 nan 0.000 0.453 59 Y N 1.730 121.940 120.300 -0.151 0.000 2.084 59 Y HA -0.213 4.337 4.550 -0.000 0.000 0.279 59 Y C 2.284 177.967 175.900 -0.361 0.000 1.119 59 Y CA 1.170 59.130 58.100 -0.234 0.000 1.101 59 Y CB -0.765 37.569 38.460 -0.211 0.000 0.989 59 Y HN -0.233 nan 8.280 nan 0.000 0.484 60 V N 0.903 120.652 119.914 -0.275 0.000 2.244 60 V HA -0.420 3.700 4.120 -0.000 0.000 0.248 60 V C 2.076 177.940 176.094 -0.383 0.000 1.038 60 V CA 2.514 64.585 62.300 -0.381 0.000 1.026 60 V CB -1.028 30.758 31.823 -0.061 0.000 0.660 60 V HN 0.519 nan 8.190 nan 0.000 0.472 61 E N -0.052 120.055 120.200 -0.156 0.000 2.527 61 E HA -0.156 4.194 4.350 -0.000 0.000 0.204 61 E C 0.650 177.170 176.600 -0.133 0.000 1.132 61 E CA 0.562 56.906 56.400 -0.094 0.000 0.905 61 E CB -0.185 29.500 29.700 -0.025 0.000 0.875 61 E HN 0.593 nan 8.360 nan 0.000 0.548 62 N N -1.426 117.127 118.700 -0.244 0.000 2.453 62 N HA 0.102 4.842 4.740 -0.000 0.000 0.267 62 N C -0.502 174.818 175.510 -0.317 0.000 1.482 62 N CA 0.024 52.950 53.050 -0.206 0.000 0.841 62 N CB 0.794 39.208 38.487 -0.121 0.000 1.408 62 N HN -0.080 nan 8.380 nan 0.000 0.490 63 T N -1.377 112.842 114.554 -0.560 0.000 3.397 63 T HA 0.198 4.548 4.350 -0.000 0.000 0.233 63 T C 0.213 174.683 174.700 -0.382 0.000 0.969 63 T CA 0.331 62.022 62.100 -0.682 0.000 1.316 63 T CB 0.271 68.258 68.868 -1.468 0.000 1.175 63 T HN 0.331 nan 8.240 nan 0.000 0.381 64 W N 3.232 124.407 121.300 -0.208 0.000 2.600 64 W HA 0.713 5.373 4.660 -0.000 0.000 0.517 64 W C -0.482 175.974 176.519 -0.105 0.000 1.750 64 W CA -1.305 55.958 57.345 -0.137 0.000 1.805 64 W CB -0.287 29.093 29.460 -0.134 0.000 2.314 64 W HN 0.081 nan 8.180 nan 0.000 0.726 65 K N 1.118 121.717 120.400 0.331 0.000 2.292 65 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 65 K C -1.150 175.502 176.600 0.085 0.000 0.940 65 K CA -0.925 55.457 56.287 0.158 0.000 0.811 65 K CB 1.783 34.318 32.500 0.058 0.000 1.120 65 K HN 0.878 nan 8.250 nan 0.000 0.428 66 L N 2.056 123.227 121.223 -0.087 0.000 5.451 66 L HA -0.097 4.243 4.340 -0.000 0.000 0.360 66 L C -1.736 175.156 176.870 0.037 0.000 1.197 66 L CA 0.004 54.835 54.840 -0.016 0.000 0.843 66 L CB 0.050 42.250 42.059 0.235 0.000 1.623 66 L HN 1.138 nan 8.230 nan 0.000 0.623 67 E N 3.060 123.291 120.200 0.052 0.000 7.817 67 E HA -0.026 4.324 4.350 -0.000 0.000 0.465 67 E C 1.091 177.880 176.600 0.315 0.000 0.577 67 E CA 2.403 59.031 56.400 0.379 0.000 1.011 67 E CB -0.484 29.361 29.700 0.241 0.000 0.978 67 E HN 1.615 nan 8.360 nan 0.000 0.274 68 G N 3.753 112.802 108.800 0.415 0.000 3.130 68 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.309 68 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.309 68 G C 0.469 175.466 174.900 0.162 0.000 1.284 68 G CA 1.901 47.139 45.100 0.231 0.000 1.295 68 G HN 1.268 nan 8.290 nan 0.000 1.019 69 E N -1.588 118.674 120.200 0.103 0.000 4.201 69 E HA 0.187 4.537 4.350 -0.000 0.000 0.384 69 E C 0.674 177.303 176.600 0.048 0.000 1.071 69 E CA 0.298 56.735 56.400 0.062 0.000 0.820 69 E CB -0.443 29.288 29.700 0.052 0.000 1.222 69 E HN 0.942 nan 8.360 nan 0.000 0.546 70 L N 2.877 124.106 121.223 0.010 0.000 3.451 70 L HA -0.464 3.876 4.340 -0.000 0.000 0.057 70 L C 2.196 179.077 176.870 0.020 0.000 4.371 70 L CA 2.994 57.778 54.840 -0.095 0.000 0.630 70 L CB -0.747 41.102 42.059 -0.350 0.000 3.504 70 L HN 0.823 nan 8.230 nan 0.000 0.659 71 R N -0.196 120.480 120.500 0.294 0.000 2.159 71 R HA -0.244 4.096 4.340 -0.000 0.000 0.249 71 R C 2.034 178.433 176.300 0.165 0.000 1.136 71 R CA 2.816 59.161 56.100 0.408 0.000 0.951 71 R CB -0.862 29.681 30.300 0.405 0.000 0.876 71 R HN 0.702 nan 8.270 nan 0.000 0.440 72 A N 0.142 123.031 122.820 0.116 0.000 1.877 72 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 72 A C 2.175 179.785 177.584 0.043 0.000 1.186 72 A CA 1.761 53.837 52.037 0.066 0.000 0.620 72 A CB -0.787 18.245 19.000 0.053 0.000 0.822 72 A HN 0.647 nan 8.150 nan 0.000 0.443 73 E N -0.030 120.188 120.200 0.030 0.000 2.058 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 73 E C 1.931 178.537 176.600 0.010 0.000 0.997 73 E CA 1.655 58.061 56.400 0.010 0.000 0.801 73 E CB -0.232 29.464 29.700 -0.006 0.000 0.746 73 E HN 0.318 nan 8.360 nan 0.000 0.450 74 V N 1.648 121.573 119.914 0.018 0.000 2.231 74 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 74 V C 2.560 178.673 176.094 0.031 0.000 1.058 74 V CA 2.255 64.570 62.300 0.024 0.000 1.022 74 V CB -1.164 30.694 31.823 0.057 0.000 0.640 74 V HN 0.497 nan 8.190 nan 0.000 0.445 75 A N -0.078 122.768 122.820 0.043 0.000 1.851 75 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 75 A C 2.484 180.080 177.584 0.021 0.000 1.195 75 A CA 2.761 54.822 52.037 0.039 0.000 0.622 75 A CB -1.170 17.854 19.000 0.040 0.000 0.831 75 A HN 0.687 nan 8.150 nan 0.000 0.444 76 A N 0.589 123.419 122.820 0.016 0.000 1.896 76 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 76 A C 1.946 179.527 177.584 -0.006 0.000 1.206 76 A CA 2.201 54.242 52.037 0.006 0.000 0.647 76 A CB -0.964 18.039 19.000 0.006 0.000 0.828 76 A HN 0.660 nan 8.150 nan 0.000 0.455 77 N N 0.224 118.917 118.700 -0.011 0.000 2.043 77 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 77 N C 1.800 177.284 175.510 -0.043 0.000 1.037 77 N CA 1.899 54.933 53.050 -0.027 0.000 0.851 77 N CB -0.624 37.845 38.487 -0.030 0.000 1.027 77 N HN 0.617 nan 8.380 nan 0.000 0.422 78 I N 1.698 122.246 120.570 -0.036 0.000 2.163 78 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 78 I C 2.233 178.325 176.117 -0.043 0.000 1.085 78 I CA 1.301 62.567 61.300 -0.057 0.000 1.347 78 I CB -0.313 37.699 38.000 0.020 0.000 1.044 78 I HN 0.142 nan 8.210 nan 0.000 0.408 79 K N 0.696 121.090 120.400 -0.011 0.000 1.990 79 K HA -0.299 4.021 4.320 -0.000 0.000 0.225 79 K C 2.191 178.781 176.600 -0.018 0.000 1.053 79 K CA 2.095 58.379 56.287 -0.005 0.000 0.982 79 K CB -0.544 31.957 32.500 0.002 0.000 0.734 79 K HN 0.209 nan 8.250 nan 0.000 0.448 80 R N 1.547 122.035 120.500 -0.021 0.000 2.198 80 R HA -0.192 4.148 4.340 -0.000 0.000 0.258 80 R C 2.054 178.334 176.300 -0.034 0.000 1.173 80 R CA 1.498 57.584 56.100 -0.023 0.000 0.991 80 R CB -0.552 29.734 30.300 -0.023 0.000 0.879 80 R HN 0.238 nan 8.270 nan 0.000 0.460 81 L N 1.466 122.655 121.223 -0.057 0.000 2.661 81 L HA -0.184 4.156 4.340 -0.000 0.000 0.236 81 L C 2.457 179.295 176.870 -0.053 0.000 1.176 81 L CA 0.621 55.414 54.840 -0.079 0.000 0.836 81 L CB -0.673 41.294 42.059 -0.153 0.000 0.960 81 L HN 0.438 nan 8.230 nan 0.000 0.455 82 M N -0.355 119.228 119.600 -0.029 0.000 2.476 82 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 82 M C 1.148 177.446 176.300 -0.004 0.000 1.111 82 M CA 1.335 56.629 55.300 -0.010 0.000 1.127 82 M CB -0.761 31.839 32.600 -0.000 0.000 1.376 82 M HN 0.290 nan 8.290 nan 0.000 0.465 83 D N 2.738 123.133 120.400 -0.008 0.000 3.344 83 D HA -0.325 4.315 4.640 -0.000 0.000 0.544 83 D C 1.136 177.437 176.300 0.003 0.000 0.547 83 D CA 2.902 56.900 54.000 -0.004 0.000 1.335 83 D CB -1.120 39.677 40.800 -0.006 0.000 0.245 83 D HN 0.511 nan 8.370 nan 0.000 0.211 84 I N -0.404 120.170 120.570 0.006 0.000 4.665 84 I HA 0.519 4.689 4.170 -0.000 0.000 0.360 84 I C 1.371 177.498 176.117 0.017 0.000 1.259 84 I CA 0.722 62.028 61.300 0.010 0.000 1.301 84 I CB 0.622 38.627 38.000 0.008 0.000 1.746 84 I HN 0.650 nan 8.210 nan 0.000 0.598 85 G N 0.101 108.913 108.800 0.021 0.000 3.326 85 G HA2 0.070 4.029 3.960 -0.000 0.000 0.138 85 G HA3 0.070 4.029 3.960 -0.000 0.000 0.138 85 G C -0.061 174.865 174.900 0.043 0.000 1.172 85 G CA 0.509 45.631 45.100 0.036 0.000 1.485 85 G HN 0.074 nan 8.290 nan 0.000 0.725 86 C N 1.152 120.480 119.300 0.046 0.000 2.877 86 C HA -0.205 4.255 4.460 -0.000 0.000 0.269 86 C C 1.643 176.670 174.990 0.062 0.000 1.132 86 C CA 0.254 59.294 59.018 0.037 0.000 2.588 86 C CB -2.521 25.213 27.740 -0.009 0.000 1.574 86 C HN 1.441 nan 8.230 nan 0.000 0.439 87 Y N 2.859 123.157 120.300 -0.003 0.000 2.228 87 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 87 Y C 2.201 178.107 175.900 0.009 0.000 1.178 87 Y CA 2.647 60.750 58.100 0.005 0.000 1.202 87 Y CB -0.457 38.006 38.460 0.005 0.000 0.974 87 Y HN 0.802 nan 8.280 nan 0.000 0.527 88 R N -0.048 120.281 120.500 -0.286 0.000 2.075 88 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 88 R C 2.580 178.745 176.300 -0.225 0.000 1.126 88 R CA 1.339 57.230 56.100 -0.349 0.000 0.963 88 R CB -0.910 29.275 30.300 -0.193 0.000 0.858 88 R HN 0.520 nan 8.270 nan 0.000 0.435 89 G N 1.646 110.356 108.800 -0.148 0.000 2.469 89 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 89 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 89 G C 1.013 175.872 174.900 -0.068 0.000 1.136 89 G CA 0.756 45.773 45.100 -0.140 0.000 0.759 89 G HN 0.150 nan 8.290 nan 0.000 0.562 90 L N -1.957 119.251 121.223 -0.025 0.000 2.347 90 L HA 0.117 4.457 4.340 -0.000 0.000 0.172 90 L C 2.084 178.991 176.870 0.061 0.000 1.009 90 L CA -0.115 54.748 54.840 0.040 0.000 0.974 90 L CB -0.094 42.017 42.059 0.087 0.000 1.427 90 L HN 0.163 nan 8.230 nan 0.000 0.507 91 R N -1.250 119.285 120.500 0.059 0.000 4.074 91 R HA -0.293 4.047 4.340 -0.000 0.000 0.379 91 R C 1.586 177.917 176.300 0.052 0.000 0.711 91 R CA 2.218 58.346 56.100 0.046 0.000 1.712 91 R CB -1.814 28.495 30.300 0.017 0.000 2.173 91 R HN 0.710 nan 8.270 nan 0.000 0.449 92 H N -0.811 118.238 119.070 -0.035 0.000 2.439 92 H HA 0.233 4.789 4.556 -0.000 0.000 0.299 92 H C 1.991 177.312 175.328 -0.012 0.000 1.033 92 H CA 1.243 57.277 56.048 -0.024 0.000 1.348 92 H CB 0.027 29.773 29.762 -0.028 0.000 1.449 92 H HN 0.010 nan 8.280 nan 0.000 0.544 93 R N 0.245 120.822 120.500 0.129 0.000 2.120 93 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 93 R C 1.634 177.964 176.300 0.049 0.000 1.123 93 R CA 1.118 57.261 56.100 0.073 0.000 0.975 93 R CB 0.154 30.489 30.300 0.059 0.000 0.866 93 R HN 0.020 nan 8.270 nan 0.000 0.446 94 R N -1.660 118.868 120.500 0.046 0.000 2.446 94 R HA 0.223 4.563 4.340 -0.000 0.000 0.254 94 R C 0.244 176.551 176.300 0.012 0.000 0.918 94 R CA 0.782 56.901 56.100 0.031 0.000 1.069 94 R CB 0.757 31.081 30.300 0.040 0.000 1.194 94 R HN 0.230 nan 8.270 nan 0.000 0.534 95 G N 0.940 109.739 108.800 -0.003 0.000 2.147 95 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 95 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 95 G C -0.412 174.462 174.900 -0.044 0.000 1.005 95 G CA 0.343 45.417 45.100 -0.043 0.000 0.713 95 G HN 0.216 nan 8.290 nan 0.000 0.515 96 L N 2.280 123.490 121.223 -0.022 0.000 2.259 96 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 96 L C -1.617 175.238 176.870 -0.025 0.000 1.051 96 L CA -2.122 52.711 54.840 -0.010 0.000 0.824 96 L CB 1.438 43.512 42.059 0.025 0.000 1.206 96 L HN -0.013 nan 8.230 nan 0.000 0.429 97 P HA 0.064 nan 4.420 nan 0.000 0.281 97 P C 0.218 177.511 177.300 -0.013 0.000 1.252 97 P CA -0.215 62.861 63.100 -0.040 0.000 0.778 97 P CB 1.980 33.653 31.700 -0.046 0.000 0.895 98 V N 3.586 123.492 119.914 -0.013 0.000 3.578 98 V HA 0.183 4.303 4.120 -0.000 0.000 0.290 98 V C 1.659 177.735 176.094 -0.031 0.000 1.376 98 V CA 0.475 62.761 62.300 -0.023 0.000 1.083 98 V CB -0.808 31.047 31.823 0.053 0.000 0.911 98 V HN 0.496 nan 8.190 nan 0.000 0.433 99 R N 1.571 122.065 120.500 -0.010 0.000 2.568 99 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 99 R C 0.954 177.255 176.300 0.003 0.000 1.077 99 R CA 0.394 56.490 56.100 -0.005 0.000 1.102 99 R CB 0.294 30.594 30.300 -0.000 0.000 1.278 99 R HN 0.460 nan 8.270 nan 0.000 0.560 100 G N 2.058 110.862 108.800 0.008 0.000 2.686 100 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.211 100 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.211 100 G C -0.664 174.249 174.900 0.022 0.000 0.829 100 G CA -0.257 44.860 45.100 0.028 0.000 0.993 100 G HN 0.387 nan 8.290 nan 0.000 0.330 101 Q N 0.395 120.209 119.800 0.024 0.000 2.353 101 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 101 Q C 0.173 176.185 176.000 0.020 0.000 1.029 101 Q CA -1.134 54.679 55.803 0.017 0.000 0.848 101 Q CB 2.059 30.802 28.738 0.009 0.000 1.390 101 Q HN 0.545 nan 8.270 nan 0.000 0.401 102 R N 1.347 121.857 120.500 0.016 0.000 2.637 102 R HA -0.035 4.305 4.340 -0.000 0.000 0.331 102 R C 1.191 177.499 176.300 0.013 0.000 1.166 102 R CA 0.573 56.683 56.100 0.016 0.000 0.993 102 R CB -0.049 30.258 30.300 0.012 0.000 1.012 102 R HN 0.708 nan 8.270 nan 0.000 0.461 103 T N -0.437 114.128 114.554 0.017 0.000 3.155 103 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 103 T C 1.654 176.360 174.700 0.011 0.000 1.160 103 T CA 0.494 62.602 62.100 0.014 0.000 1.075 103 T CB -0.102 68.778 68.868 0.020 0.000 0.921 103 T HN 0.525 nan 8.240 nan 0.000 0.533 104 R N 1.506 122.013 120.500 0.011 0.000 2.200 104 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 104 R C 1.291 177.595 176.300 0.005 0.000 1.127 104 R CA 1.615 57.719 56.100 0.008 0.000 0.989 104 R CB -0.213 30.091 30.300 0.008 0.000 0.869 104 R HN 0.734 nan 8.270 nan 0.000 0.459 105 T N -3.484 111.073 114.554 0.005 0.000 2.544 105 T HA 0.191 4.541 4.350 -0.000 0.000 0.231 105 T C -0.657 174.043 174.700 0.001 0.000 0.794 105 T CA -0.794 61.307 62.100 0.003 0.000 1.261 105 T CB -0.096 68.773 68.868 0.002 0.000 1.525 105 T HN 0.124 nan 8.240 nan 0.000 0.477 106 N N 1.437 120.137 118.700 -0.000 0.000 2.052 106 N HA 0.338 5.078 4.740 -0.000 0.000 0.283 106 N C 0.349 175.857 175.510 -0.003 0.000 1.272 106 N CA 0.951 53.999 53.050 -0.002 0.000 0.810 106 N CB 0.126 38.612 38.487 -0.002 0.000 1.042 106 N HN 1.025 nan 8.380 nan 0.000 0.483 107 A N 1.096 123.913 122.820 -0.006 0.000 2.408 107 A HA 0.124 4.444 4.320 -0.000 0.000 0.195 107 A C 1.439 179.015 177.584 -0.014 0.000 2.215 107 A CA -0.297 51.734 52.037 -0.010 0.000 1.224 107 A CB -0.158 18.838 19.000 -0.007 0.000 0.924 107 A HN 0.404 nan 8.150 nan 0.000 0.450 108 R N 0.781 121.274 120.500 -0.012 0.000 2.196 108 R HA -0.188 4.152 4.340 -0.000 0.000 0.259 108 R C 1.942 178.231 176.300 -0.018 0.000 1.154 108 R CA 2.573 58.665 56.100 -0.013 0.000 0.976 108 R CB -1.719 28.575 30.300 -0.010 0.000 0.888 108 R HN 0.564 nan 8.270 nan 0.000 0.453 109 T N 0.399 114.942 114.554 -0.019 0.000 2.624 109 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 109 T C 1.033 175.714 174.700 -0.032 0.000 1.050 109 T CA 2.119 64.205 62.100 -0.023 0.000 1.163 109 T CB -0.189 68.665 68.868 -0.023 0.000 0.861 109 T HN 0.342 nan 8.240 nan 0.000 0.443 110 R N 1.082 121.559 120.500 -0.038 0.000 2.997 110 R HA 0.419 4.759 4.340 -0.000 0.000 0.358 110 R C -0.389 175.887 176.300 -0.040 0.000 1.191 110 R CA -0.125 55.944 56.100 -0.051 0.000 1.113 110 R CB 0.546 30.799 30.300 -0.078 0.000 1.433 110 R HN 0.149 nan 8.270 nan 0.000 0.584 111 K N -0.066 120.317 120.400 -0.029 0.000 2.589 111 K HA 0.223 4.543 4.320 -0.000 0.000 0.253 111 K C -0.640 175.949 176.600 -0.017 0.000 0.974 111 K CA -0.577 55.697 56.287 -0.021 0.000 0.835 111 K CB 1.765 34.256 32.500 -0.016 0.000 1.272 111 K HN 0.336 nan 8.250 nan 0.000 0.444 112 G N 5.806 114.597 108.800 -0.015 0.000 2.404 112 G HA2 0.168 4.128 3.960 -0.000 0.000 0.289 112 G HA3 0.168 4.128 3.960 -0.000 0.000 0.289 112 G C -2.005 172.889 174.900 -0.010 0.000 1.074 112 G CA -0.485 44.608 45.100 -0.012 0.000 1.210 112 G HN 0.610 nan 8.290 nan 0.000 0.434 113 P HA -0.215 nan 4.420 nan 0.000 0.026 113 P C 0.071 177.366 177.300 -0.007 0.000 0.766 113 P CA 0.468 63.563 63.100 -0.008 0.000 1.034 113 P CB -0.373 31.322 31.700 -0.009 0.000 1.892 114 R N 2.443 122.939 120.500 -0.006 0.000 2.912 114 R HA -0.144 4.196 4.340 -0.000 0.000 0.308 114 R C 1.702 178.000 176.300 -0.004 0.000 0.787 114 R CA 0.612 56.709 56.100 -0.005 0.000 1.117 114 R CB -0.003 30.295 30.300 -0.004 0.000 0.893 114 R HN 0.481 nan 8.270 nan 0.000 0.401 115 K N 2.444 122.842 120.400 -0.004 0.000 2.616 115 K HA -0.084 4.235 4.320 -0.000 0.000 0.192 115 K C 0.978 177.576 176.600 -0.003 0.000 1.031 115 K CA 0.491 56.776 56.287 -0.003 0.000 1.004 115 K CB -0.198 32.300 32.500 -0.003 0.000 0.810 115 K HN 0.691 nan 8.250 nan 0.000 0.497 116 T N 0.688 115.241 114.554 -0.002 0.000 12.544 116 T HA -0.344 4.006 4.350 -0.000 0.000 0.384 116 T C 0.646 175.345 174.700 -0.001 0.000 1.479 116 T CA 1.604 63.703 62.100 -0.002 0.000 2.168 116 T CB -1.134 67.733 68.868 -0.002 0.000 2.571 116 T HN 0.214 nan 8.240 nan 0.000 0.480 117 V N -0.029 119.884 119.914 -0.001 0.000 3.760 117 V HA 0.146 4.266 4.120 -0.000 0.000 0.535 117 V C 0.200 176.294 176.094 -0.001 0.000 0.682 117 V CA 1.292 63.591 62.300 -0.001 0.000 2.097 117 V CB -1.215 30.608 31.823 -0.001 0.000 2.497 117 V HN 2.188 nan 8.190 nan 0.000 0.518 118 A N 1.024 123.844 122.820 -0.000 0.000 3.963 118 A HA 0.997 5.317 4.320 -0.000 0.000 0.283 118 A C 0.744 178.327 177.584 -0.000 0.000 1.085 118 A CA 0.347 52.384 52.037 -0.000 0.000 0.591 118 A CB 0.814 19.814 19.000 -0.000 0.000 1.632 118 A HN 2.649 nan 8.150 nan 0.000 0.761 119 G N -1.271 107.529 108.800 -0.000 0.000 4.554 119 G HA2 0.271 4.231 3.960 -0.000 0.000 0.210 119 G HA3 0.271 4.231 3.960 -0.000 0.000 0.210 119 G C -0.492 174.409 174.900 0.000 0.000 0.674 119 G CA 0.066 45.166 45.100 0.000 0.000 0.801 119 G HN 0.394 nan 8.290 nan 0.000 0.555 120 K N 1.893 122.293 120.400 0.000 0.000 2.521 120 K HA 0.459 4.779 4.320 -0.000 0.000 0.248 120 K C 0.089 176.689 176.600 -0.000 0.000 0.978 120 K CA -0.286 56.001 56.287 0.000 0.000 0.947 120 K CB 1.525 34.025 32.500 0.000 0.000 1.165 120 K HN 0.302 nan 8.250 nan 0.000 0.445 121 K N 1.690 122.090 120.400 -0.000 0.000 2.761 121 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 121 K C 0.029 176.629 176.600 -0.000 0.000 1.019 121 K CA -0.568 55.719 56.287 -0.000 0.000 1.070 121 K CB 0.666 33.166 32.500 -0.000 0.000 1.387 121 K HN 0.270 nan 8.250 nan 0.000 0.509 122 K N -1.111 119.289 120.400 -0.000 0.000 2.556 122 K HA 0.534 4.854 4.320 -0.000 0.000 0.289 122 K C -1.769 174.831 176.600 -0.000 0.000 1.040 122 K CA -1.007 55.279 56.287 -0.000 0.000 0.894 122 K CB 1.955 34.455 32.500 -0.000 0.000 1.547 122 K HN 0.578 nan 8.250 nan 0.000 0.417 123 A N 2.092 124.912 122.820 -0.000 0.000 2.318 123 A HA 0.564 4.884 4.320 -0.000 0.000 0.317 123 A C -1.735 175.849 177.584 -0.000 0.000 1.159 123 A CA -1.028 51.008 52.037 -0.000 0.000 0.799 123 A CB 0.005 19.005 19.000 -0.000 0.000 1.194 123 A HN 0.634 nan 8.150 nan 0.000 0.479 124 P HA 0.218 nan 4.420 nan 0.000 0.330 124 P C -0.648 176.652 177.300 -0.000 0.000 1.434 124 P CA -0.449 62.650 63.100 -0.000 0.000 0.873 124 P CB 0.032 31.732 31.700 -0.000 0.000 2.146 125 R N -1.231 119.269 120.500 -0.000 0.000 3.188 125 R HA 0.051 4.391 4.340 -0.000 0.000 0.247 125 R C 0.421 176.721 176.300 -0.000 0.000 0.918 125 R CA 1.141 57.241 56.100 -0.000 0.000 0.629 125 R CB -2.668 27.632 30.300 -0.000 0.000 1.087 125 R HN 0.908 nan 8.270 nan 0.000 0.462 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543