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 2vqf_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 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N -0.082 120.431 120.500 0.021 0.000 2.585 3 R HA 0.355 4.695 4.340 -0.000 0.000 0.275 3 R C -0.093 176.231 176.300 0.040 0.000 1.018 3 R CA 0.771 56.889 56.100 0.029 0.000 1.072 3 R CB 0.027 30.342 30.300 0.025 0.000 0.953 3 R HN 0.590 nan 8.270 nan 0.000 0.419 4 I N 0.961 121.563 120.570 0.052 0.000 3.780 4 I HA 0.176 4.346 4.170 -0.000 0.000 0.271 4 I C 0.352 176.509 176.117 0.067 0.000 0.736 4 I CA -0.436 60.903 61.300 0.065 0.000 2.760 4 I CB -0.334 37.717 38.000 0.085 0.000 1.523 4 I HN 0.593 nan 8.210 nan 0.000 0.513 5 A N 0.965 123.835 122.820 0.083 0.000 2.475 5 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 5 A C 0.631 178.252 177.584 0.063 0.000 1.087 5 A CA 0.500 52.586 52.037 0.083 0.000 0.779 5 A CB -0.636 18.425 19.000 0.102 0.000 1.036 5 A HN 0.596 nan 8.150 nan 0.000 0.506 6 G N -0.702 108.132 108.800 0.055 0.000 2.187 6 G HA2 0.423 4.383 3.960 -0.000 0.000 0.239 6 G HA3 0.423 4.383 3.960 -0.000 0.000 0.239 6 G C 0.879 175.799 174.900 0.034 0.000 1.200 6 G CA 1.057 46.180 45.100 0.039 0.000 0.888 6 G HN 2.422 nan 8.290 nan 0.000 0.482 7 V N -1.597 118.332 119.914 0.026 0.000 1.910 7 V HA -0.234 3.886 4.120 -0.000 0.000 0.081 7 V C 0.404 176.515 176.094 0.028 0.000 0.454 7 V CA 2.080 64.393 62.300 0.021 0.000 1.406 7 V CB -2.144 29.686 31.823 0.011 0.000 1.664 7 V HN 0.751 nan 8.190 nan 0.000 0.866 8 E N 1.323 121.548 120.200 0.041 0.000 2.331 8 E HA 0.702 5.052 4.350 -0.000 0.000 0.272 8 E C -0.117 176.510 176.600 0.044 0.000 1.036 8 E CA -0.198 56.234 56.400 0.054 0.000 0.864 8 E CB 1.516 31.263 29.700 0.079 0.000 1.035 8 E HN 0.761 nan 8.360 nan 0.000 0.408 9 I N 1.640 122.232 120.570 0.036 0.000 2.714 9 I HA 0.190 4.360 4.170 -0.000 0.000 0.274 9 I C -2.404 173.703 176.117 -0.016 0.000 1.261 9 I CA -1.632 59.676 61.300 0.013 0.000 1.008 9 I CB 0.976 38.978 38.000 0.003 0.000 1.289 9 I HN 0.160 nan 8.210 nan 0.000 0.529 10 P HA 0.649 nan 4.420 nan 0.000 0.284 10 P C -0.662 176.583 177.300 -0.092 0.000 1.258 10 P CA -0.570 62.472 63.100 -0.097 0.000 0.824 10 P CB 2.226 33.909 31.700 -0.029 0.000 1.038 11 R N 1.871 122.286 120.500 -0.142 0.000 2.664 11 R HA 0.168 4.508 4.340 -0.000 0.000 0.260 11 R C -0.092 176.154 176.300 -0.089 0.000 1.062 11 R CA -0.300 55.747 56.100 -0.087 0.000 0.902 11 R CB 0.743 31.006 30.300 -0.062 0.000 1.258 11 R HN 0.678 nan 8.270 nan 0.000 0.465 12 N N 0.692 119.360 118.700 -0.053 0.000 2.972 12 N HA -0.168 4.572 4.740 -0.000 0.000 0.225 12 N C -1.026 174.464 175.510 -0.034 0.000 0.883 12 N CA 1.879 54.905 53.050 -0.040 0.000 1.010 12 N CB -0.291 38.170 38.487 -0.043 0.000 1.052 12 N HN 0.670 nan 8.380 nan 0.000 0.598 13 K N 0.578 120.951 120.400 -0.044 0.000 2.245 13 K HA 0.427 4.747 4.320 -0.000 0.000 0.234 13 K C 0.270 176.873 176.600 0.005 0.000 1.021 13 K CA -0.709 55.567 56.287 -0.020 0.000 0.898 13 K CB 1.170 33.651 32.500 -0.031 0.000 1.163 13 K HN 0.043 nan 8.250 nan 0.000 0.459 14 R N 0.351 120.866 120.500 0.025 0.000 2.698 14 R HA -0.056 4.284 4.340 -0.000 0.000 0.266 14 R C 1.236 177.563 176.300 0.045 0.000 1.026 14 R CA -0.207 55.913 56.100 0.034 0.000 1.102 14 R CB 0.249 30.573 30.300 0.040 0.000 0.978 14 R HN 0.352 nan 8.270 nan 0.000 0.436 15 V N 2.282 122.222 119.914 0.045 0.000 2.427 15 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 15 V C 1.526 177.667 176.094 0.078 0.000 1.051 15 V CA 2.211 64.545 62.300 0.057 0.000 1.048 15 V CB -0.698 31.157 31.823 0.053 0.000 0.666 15 V HN 0.849 nan 8.190 nan 0.000 0.456 16 D N 0.490 120.933 120.400 0.072 0.000 2.084 16 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 16 D C 2.014 178.368 176.300 0.091 0.000 0.985 16 D CA 1.386 55.433 54.000 0.077 0.000 0.826 16 D CB -1.068 39.768 40.800 0.060 0.000 0.978 16 D HN 0.256 nan 8.370 nan 0.000 0.456 17 V N 1.231 121.203 119.914 0.096 0.000 2.252 17 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 17 V C 2.731 178.973 176.094 0.248 0.000 1.056 17 V CA 2.282 64.666 62.300 0.140 0.000 1.022 17 V CB -1.112 30.790 31.823 0.131 0.000 0.641 17 V HN 0.418 nan 8.190 nan 0.000 0.445 18 A N -0.402 122.535 122.820 0.194 0.000 1.873 18 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 18 A C 2.184 179.933 177.584 0.275 0.000 1.193 18 A CA 2.149 54.303 52.037 0.196 0.000 0.629 18 A CB -0.753 18.277 19.000 0.051 0.000 0.826 18 A HN 0.517 nan 8.150 nan 0.000 0.447 19 L N -0.402 120.926 121.223 0.175 0.000 2.263 19 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 19 L C 2.588 179.543 176.870 0.141 0.000 1.111 19 L CA 1.584 56.516 54.840 0.152 0.000 0.773 19 L CB -0.801 41.336 42.059 0.130 0.000 0.906 19 L HN 0.386 nan 8.230 nan 0.000 0.439 20 T N -1.534 113.105 114.554 0.142 0.000 2.881 20 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 20 T C 1.375 176.038 174.700 -0.062 0.000 1.068 20 T CA 1.108 63.209 62.100 0.002 0.000 1.131 20 T CB -0.276 68.541 68.868 -0.084 0.000 0.871 20 T HN 0.291 nan 8.240 nan 0.000 0.479 21 Y N 0.465 120.781 120.300 0.027 0.000 2.680 21 Y HA 0.188 4.738 4.550 -0.000 0.000 0.303 21 Y C 0.681 176.611 175.900 0.051 0.000 1.166 21 Y CA -0.731 57.390 58.100 0.035 0.000 1.344 21 Y CB -0.721 37.756 38.460 0.028 0.000 1.002 21 Y HN 0.170 nan 8.280 nan 0.000 0.537 22 I N -1.382 119.282 120.570 0.157 0.000 2.612 22 I HA -0.027 4.143 4.170 -0.000 0.000 0.295 22 I C 1.189 177.388 176.117 0.137 0.000 1.011 22 I CA -0.858 60.524 61.300 0.136 0.000 1.326 22 I CB 0.136 38.204 38.000 0.114 0.000 1.427 22 I HN -0.027 nan 8.210 nan 0.000 0.537 23 Y N 3.970 124.264 120.300 -0.010 0.000 2.479 23 Y HA -0.116 4.434 4.550 -0.000 0.000 0.198 23 Y C 2.221 178.074 175.900 -0.078 0.000 0.904 23 Y CA 1.549 59.626 58.100 -0.039 0.000 0.895 23 Y CB -1.057 37.388 38.460 -0.026 0.000 0.980 23 Y HN 0.660 nan 8.280 nan 0.000 0.554 24 G N 0.837 109.475 108.800 -0.269 0.000 2.790 24 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 24 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 24 G C 0.534 175.202 174.900 -0.387 0.000 1.095 24 G CA 0.884 45.737 45.100 -0.412 0.000 0.713 24 G HN 0.322 nan 8.290 nan 0.000 0.603 25 I N 0.918 121.330 120.570 -0.264 0.000 2.342 25 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 25 I C 1.098 177.085 176.117 -0.217 0.000 1.010 25 I CA -0.478 60.651 61.300 -0.285 0.000 1.308 25 I CB 1.424 39.344 38.000 -0.133 0.000 1.400 25 I HN 0.034 nan 8.210 nan 0.000 0.488 26 G N 4.274 112.931 108.800 -0.239 0.000 2.795 26 G HA2 0.257 4.217 3.960 -0.000 0.000 0.267 26 G HA3 0.257 4.217 3.960 -0.000 0.000 0.267 26 G C 0.481 175.316 174.900 -0.108 0.000 1.362 26 G CA -0.482 44.518 45.100 -0.165 0.000 1.048 26 G HN 0.635 nan 8.290 nan 0.000 0.547 27 K N -0.951 119.403 120.400 -0.078 0.000 2.217 27 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 27 K C 2.381 178.967 176.600 -0.024 0.000 1.051 27 K CA 1.248 57.512 56.287 -0.038 0.000 0.952 27 K CB -0.243 32.240 32.500 -0.030 0.000 0.736 27 K HN 0.393 nan 8.250 nan 0.000 0.453 28 A N 1.710 124.502 122.820 -0.047 0.000 1.821 28 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 28 A C 2.008 179.591 177.584 -0.000 0.000 1.214 28 A CA 1.340 53.362 52.037 -0.025 0.000 0.608 28 A CB -0.647 18.324 19.000 -0.048 0.000 0.862 28 A HN 0.286 nan 8.150 nan 0.000 0.448 29 R N -0.393 120.056 120.500 -0.085 0.000 2.153 29 R HA -0.229 4.111 4.340 -0.000 0.000 0.252 29 R C 2.390 178.780 176.300 0.148 0.000 1.158 29 R CA 1.346 57.398 56.100 -0.080 0.000 0.975 29 R CB -0.647 29.215 30.300 -0.730 0.000 0.871 29 R HN 0.570 nan 8.270 nan 0.000 0.450 30 A N 1.536 124.393 122.820 0.061 0.000 1.841 30 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 30 A C 2.079 179.754 177.584 0.152 0.000 1.199 30 A CA 1.839 53.952 52.037 0.126 0.000 0.621 30 A CB -0.601 18.440 19.000 0.068 0.000 0.835 30 A HN 0.294 nan 8.150 nan 0.000 0.445 31 K N -0.424 120.038 120.400 0.103 0.000 2.127 31 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 31 K C 2.126 178.793 176.600 0.112 0.000 1.047 31 K CA 1.950 58.290 56.287 0.089 0.000 0.927 31 K CB -0.174 32.362 32.500 0.061 0.000 0.716 31 K HN 0.674 nan 8.250 nan 0.000 0.450 32 E N -0.277 120.024 120.200 0.167 0.000 2.031 32 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 32 E C 1.841 178.557 176.600 0.193 0.000 0.994 32 E CA 1.126 57.643 56.400 0.196 0.000 0.800 32 E CB -0.172 29.710 29.700 0.305 0.000 0.752 32 E HN 0.438 nan 8.360 nan 0.000 0.447 33 A N 1.063 124.095 122.820 0.352 0.000 1.972 33 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 33 A C 2.140 179.778 177.584 0.091 0.000 1.169 33 A CA 0.930 53.160 52.037 0.322 0.000 0.635 33 A CB -0.511 18.839 19.000 0.583 0.000 0.810 33 A HN 0.320 nan 8.150 nan 0.000 0.446 34 L N -1.090 120.196 121.223 0.104 0.000 2.610 34 L HA -0.052 4.288 4.340 -0.000 0.000 0.232 34 L C 2.145 179.017 176.870 0.002 0.000 1.149 34 L CA 0.601 55.471 54.840 0.049 0.000 0.872 34 L CB -0.230 41.866 42.059 0.063 0.000 0.992 34 L HN 0.521 nan 8.230 nan 0.000 0.447 35 E N -0.202 119.991 120.200 -0.012 0.000 2.134 35 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 35 E C 1.787 178.323 176.600 -0.107 0.000 0.937 35 E CA 0.098 56.476 56.400 -0.037 0.000 0.874 35 E CB 0.234 29.929 29.700 -0.008 0.000 0.853 35 E HN 0.246 nan 8.360 nan 0.000 0.471 36 K N 0.379 120.666 120.400 -0.189 0.000 2.280 36 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 36 K C 1.242 177.606 176.600 -0.393 0.000 1.047 36 K CA 1.085 57.164 56.287 -0.346 0.000 0.942 36 K CB 0.056 32.185 32.500 -0.617 0.000 0.739 36 K HN 0.016 nan 8.250 nan 0.000 0.457 37 T N -0.372 113.993 114.554 -0.316 0.000 3.054 37 T HA 0.107 4.457 4.350 -0.000 0.000 0.255 37 T C 0.527 175.164 174.700 -0.105 0.000 1.035 37 T CA 0.369 62.343 62.100 -0.211 0.000 0.941 37 T CB 0.768 69.547 68.868 -0.148 0.000 1.026 37 T HN 0.419 nan 8.240 nan 0.000 0.533 38 G N 2.550 111.294 108.800 -0.093 0.000 2.412 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.297 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.297 38 G C -0.071 174.812 174.900 -0.029 0.000 0.965 38 G CA 0.172 45.240 45.100 -0.052 0.000 1.134 38 G HN 0.610 nan 8.290 nan 0.000 0.511 39 I N -0.387 120.173 120.570 -0.016 0.000 2.404 39 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 39 I C 0.725 176.847 176.117 0.008 0.000 0.992 39 I CA -0.909 60.392 61.300 0.000 0.000 1.149 39 I CB 1.717 39.724 38.000 0.012 0.000 1.315 39 I HN 0.294 nan 8.210 nan 0.000 0.446 40 N N 7.125 125.830 118.700 0.008 0.000 2.411 40 N HA 0.022 4.762 4.740 -0.000 0.000 0.265 40 N C -1.824 173.698 175.510 0.020 0.000 1.266 40 N CA -0.995 52.062 53.050 0.012 0.000 0.889 40 N CB 1.092 39.584 38.487 0.010 0.000 1.069 40 N HN 0.315 nan 8.380 nan 0.000 0.476 41 P HA -0.077 nan 4.420 nan 0.000 0.219 41 P C 0.606 177.924 177.300 0.030 0.000 1.150 41 P CA 0.837 63.956 63.100 0.033 0.000 0.814 41 P CB 0.169 31.889 31.700 0.034 0.000 0.787 42 A N -0.459 122.375 122.820 0.023 0.000 2.067 42 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 42 A C 1.191 178.786 177.584 0.018 0.000 1.158 42 A CA 1.191 53.240 52.037 0.021 0.000 0.661 42 A CB -1.836 17.173 19.000 0.016 0.000 0.801 42 A HN 0.321 nan 8.150 nan 0.000 0.452 43 T N -0.444 114.120 114.554 0.017 0.000 2.928 43 T HA 0.278 4.628 4.350 -0.000 0.000 0.305 43 T C 0.112 174.821 174.700 0.015 0.000 1.035 43 T CA -0.512 61.596 62.100 0.014 0.000 1.145 43 T CB 0.296 69.172 68.868 0.013 0.000 0.963 43 T HN 0.378 nan 8.240 nan 0.000 0.545 44 R N 2.770 123.276 120.500 0.010 0.000 2.438 44 R HA 0.219 4.559 4.340 -0.000 0.000 0.287 44 R C 1.537 177.841 176.300 0.006 0.000 1.077 44 R CA -0.555 55.550 56.100 0.007 0.000 1.034 44 R CB 0.876 31.177 30.300 0.002 0.000 0.993 44 R HN 0.579 nan 8.270 nan 0.000 0.459 45 V N 4.186 124.103 119.914 0.004 0.000 2.278 45 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 45 V C 2.336 178.430 176.094 0.001 0.000 1.062 45 V CA 2.461 64.764 62.300 0.005 0.000 1.038 45 V CB -0.667 31.154 31.823 -0.002 0.000 0.646 45 V HN 0.832 nan 8.190 nan 0.000 0.447 46 K N 0.231 120.627 120.400 -0.006 0.000 2.286 46 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 46 K C 0.733 177.332 176.600 -0.001 0.000 1.045 46 K CA 2.063 58.347 56.287 -0.006 0.000 0.935 46 K CB -0.294 32.200 32.500 -0.009 0.000 0.737 46 K HN 0.448 nan 8.250 nan 0.000 0.460 47 D N 0.861 121.262 120.400 0.001 0.000 2.525 47 D HA 0.184 4.824 4.640 -0.000 0.000 0.229 47 D C -0.101 176.203 176.300 0.006 0.000 1.202 47 D CA -0.093 53.909 54.000 0.003 0.000 0.828 47 D CB 0.264 41.066 40.800 0.003 0.000 1.008 47 D HN 0.178 nan 8.370 nan 0.000 0.493 48 L N 0.438 121.666 121.223 0.007 0.000 2.421 48 L HA 0.247 4.587 4.340 -0.000 0.000 0.263 48 L C 0.856 177.732 176.870 0.009 0.000 1.122 48 L CA -0.123 54.723 54.840 0.010 0.000 0.804 48 L CB 1.282 43.350 42.059 0.015 0.000 1.150 48 L HN -0.201 nan 8.230 nan 0.000 0.457 49 T N 0.101 114.661 114.554 0.009 0.000 2.909 49 T HA 0.034 4.384 4.350 -0.000 0.000 0.289 49 T C 0.845 175.551 174.700 0.010 0.000 1.005 49 T CA -0.382 61.722 62.100 0.007 0.000 1.084 49 T CB 1.617 70.489 68.868 0.006 0.000 0.975 49 T HN 0.588 nan 8.240 nan 0.000 0.509 50 E N 1.862 122.067 120.200 0.008 0.000 2.204 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 50 E C 2.068 178.674 176.600 0.011 0.000 0.989 50 E CA 1.378 57.784 56.400 0.010 0.000 0.824 50 E CB -0.354 29.351 29.700 0.008 0.000 0.756 50 E HN 0.695 nan 8.360 nan 0.000 0.477 51 A N 0.526 123.351 122.820 0.008 0.000 1.930 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 51 A C 1.987 179.577 177.584 0.009 0.000 1.175 51 A CA 1.590 53.631 52.037 0.007 0.000 0.627 51 A CB -0.418 18.584 19.000 0.003 0.000 0.815 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 E N -0.387 119.819 120.200 0.010 0.000 2.051 52 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 52 E C 1.946 178.560 176.600 0.024 0.000 0.979 52 E CA 1.043 57.451 56.400 0.013 0.000 0.803 52 E CB -0.270 29.437 29.700 0.013 0.000 0.761 52 E HN 0.336 nan 8.360 nan 0.000 0.451 53 V N 1.336 121.265 119.914 0.025 0.000 2.392 53 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 53 V C 2.319 178.435 176.094 0.036 0.000 1.059 53 V CA 1.335 63.655 62.300 0.033 0.000 1.051 53 V CB -0.409 31.430 31.823 0.026 0.000 0.658 53 V HN 0.125 nan 8.190 nan 0.000 0.455 54 V N -0.267 119.664 119.914 0.028 0.000 2.237 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 54 V C 2.553 178.668 176.094 0.035 0.000 1.046 54 V CA 2.444 64.760 62.300 0.028 0.000 1.007 54 V CB -0.757 31.077 31.823 0.019 0.000 0.638 54 V HN 0.468 nan 8.190 nan 0.000 0.445 55 R N -0.467 120.050 120.500 0.029 0.000 2.112 55 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 55 R C 2.316 178.655 176.300 0.065 0.000 1.137 55 R CA 2.319 58.437 56.100 0.030 0.000 0.944 55 R CB -0.504 29.800 30.300 0.006 0.000 0.857 55 R HN 0.419 nan 8.270 nan 0.000 0.435 56 L N 1.155 122.420 121.223 0.070 0.000 2.017 56 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 56 L C 2.582 179.530 176.870 0.130 0.000 1.073 56 L CA 1.849 56.759 54.840 0.117 0.000 0.745 56 L CB -0.579 41.538 42.059 0.096 0.000 0.894 56 L HN 0.143 nan 8.230 nan 0.000 0.432 57 R N -0.724 119.829 120.500 0.087 0.000 2.080 57 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 57 R C 2.126 178.464 176.300 0.063 0.000 1.137 57 R CA 1.609 57.752 56.100 0.072 0.000 0.943 57 R CB -0.209 30.122 30.300 0.051 0.000 0.846 57 R HN 0.398 nan 8.270 nan 0.000 0.431 58 E N 0.155 120.392 120.200 0.061 0.000 2.035 58 E HA -0.273 4.077 4.350 -0.000 0.000 0.204 58 E C 1.737 178.367 176.600 0.051 0.000 1.025 58 E CA 1.594 58.024 56.400 0.049 0.000 0.835 58 E CB -0.998 28.733 29.700 0.051 0.000 0.764 58 E HN 0.371 nan 8.360 nan 0.000 0.457 59 Y N 2.134 122.398 120.300 -0.060 0.000 1.978 59 Y HA -0.330 4.220 4.550 -0.000 0.000 0.247 59 Y C 2.517 178.318 175.900 -0.165 0.000 1.102 59 Y CA 1.753 59.778 58.100 -0.125 0.000 1.069 59 Y CB -0.978 37.406 38.460 -0.127 0.000 0.954 59 Y HN -0.156 nan 8.280 nan 0.000 0.488 60 V N 1.132 120.859 119.914 -0.311 0.000 2.230 60 V HA -0.466 3.654 4.120 -0.000 0.000 0.256 60 V C 2.344 178.349 176.094 -0.147 0.000 1.064 60 V CA 2.653 64.794 62.300 -0.266 0.000 1.050 60 V CB -1.065 30.850 31.823 0.153 0.000 0.666 60 V HN 0.582 nan 8.190 nan 0.000 0.457 61 E N -0.191 119.990 120.200 -0.032 0.000 2.114 61 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 61 E C 2.009 178.578 176.600 -0.051 0.000 1.008 61 E CA 1.955 58.354 56.400 -0.001 0.000 0.810 61 E CB -0.362 29.346 29.700 0.014 0.000 0.739 61 E HN 0.764 nan 8.360 nan 0.000 0.456 62 N N -0.414 118.207 118.700 -0.131 0.000 2.197 62 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 62 N C 1.952 177.317 175.510 -0.242 0.000 1.030 62 N CA 1.125 54.091 53.050 -0.141 0.000 0.851 62 N CB -0.069 38.350 38.487 -0.113 0.000 1.003 62 N HN 0.000 nan 8.380 nan 0.000 0.430 63 T N 0.209 114.453 114.554 -0.517 0.000 2.996 63 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 63 T C -0.411 173.871 174.700 -0.696 0.000 1.126 63 T CA 0.852 62.481 62.100 -0.784 0.000 1.103 63 T CB -0.053 67.871 68.868 -1.573 0.000 0.870 63 T HN 0.236 nan 8.240 nan 0.000 0.528 64 W N 0.154 121.345 121.300 -0.182 0.000 3.018 64 W HA 0.494 5.154 4.660 0.000 0.000 0.352 64 W C -0.667 175.808 176.519 -0.074 0.000 1.230 64 W CA -1.420 55.855 57.345 -0.117 0.000 1.162 64 W CB 1.233 30.620 29.460 -0.121 0.000 1.483 64 W HN -0.178 nan 8.180 nan 0.000 0.584 65 K N 1.668 122.201 120.400 0.220 0.000 2.235 65 K HA 0.723 5.043 4.320 -0.000 0.000 0.266 65 K C -0.866 175.787 176.600 0.089 0.000 0.980 65 K CA -0.068 56.286 56.287 0.112 0.000 0.849 65 K CB 0.834 33.376 32.500 0.070 0.000 1.098 65 K HN 0.474 nan 8.250 nan 0.000 0.445 66 L N 1.642 122.927 121.223 0.103 0.000 2.161 66 L HA 0.396 4.736 4.340 -0.000 0.000 0.248 66 L C 0.593 177.585 176.870 0.203 0.000 1.088 66 L CA -1.219 53.694 54.840 0.121 0.000 0.987 66 L CB 0.656 42.789 42.059 0.123 0.000 1.563 66 L HN 0.724 nan 8.230 nan 0.000 0.472 67 E N 0.573 120.950 120.200 0.294 0.000 3.762 67 E HA -0.340 4.010 4.350 -0.000 0.000 0.347 67 E C 1.339 178.003 176.600 0.107 0.000 1.600 67 E CA 1.556 58.084 56.400 0.212 0.000 2.154 67 E CB -0.982 28.771 29.700 0.088 0.000 1.855 67 E HN 0.990 nan 8.360 nan 0.000 0.406 68 G N 0.579 109.374 108.800 -0.009 0.000 2.745 68 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.225 68 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.225 68 G C 1.458 176.372 174.900 0.024 0.000 1.108 68 G CA 1.983 47.068 45.100 -0.024 0.000 0.749 68 G HN 0.618 nan 8.290 nan 0.000 0.625 69 E N -0.270 119.966 120.200 0.060 0.000 2.046 69 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 69 E C 2.500 179.152 176.600 0.087 0.000 0.982 69 E CA 0.491 56.928 56.400 0.062 0.000 0.800 69 E CB -0.280 29.455 29.700 0.058 0.000 0.756 69 E HN 0.444 nan 8.360 nan 0.000 0.449 70 L N 0.700 122.012 121.223 0.148 0.000 1.990 70 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 70 L C 2.734 179.711 176.870 0.177 0.000 1.072 70 L CA 1.728 56.664 54.840 0.160 0.000 0.755 70 L CB -0.274 41.905 42.059 0.201 0.000 0.889 70 L HN 0.199 nan 8.230 nan 0.000 0.432 71 R N -0.479 120.164 120.500 0.239 0.000 2.103 71 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 71 R C 2.265 178.599 176.300 0.057 0.000 1.142 71 R CA 1.438 57.617 56.100 0.133 0.000 0.960 71 R CB -0.674 29.626 30.300 -0.000 0.000 0.858 71 R HN 0.454 nan 8.270 nan 0.000 0.439 72 A N 1.140 123.984 122.820 0.040 0.000 1.986 72 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 72 A C 2.073 179.668 177.584 0.018 0.000 1.171 72 A CA 1.717 53.765 52.037 0.019 0.000 0.640 72 A CB -0.421 18.590 19.000 0.017 0.000 0.811 72 A HN 0.483 nan 8.150 nan 0.000 0.451 73 E N -0.354 119.864 120.200 0.030 0.000 2.008 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 73 E C 1.969 178.573 176.600 0.007 0.000 0.986 73 E CA 1.328 57.739 56.400 0.017 0.000 0.807 73 E CB -0.168 29.546 29.700 0.022 0.000 0.766 73 E HN 0.269 nan 8.360 nan 0.000 0.450 74 V N 1.824 121.749 119.914 0.019 0.000 2.220 74 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 74 V C 2.563 178.646 176.094 -0.019 0.000 1.056 74 V CA 2.222 64.525 62.300 0.005 0.000 1.016 74 V CB -1.137 30.707 31.823 0.035 0.000 0.639 74 V HN 0.519 nan 8.190 nan 0.000 0.446 75 A N -0.307 122.509 122.820 -0.006 0.000 2.042 75 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 75 A C 2.318 179.878 177.584 -0.039 0.000 1.167 75 A CA 2.538 54.560 52.037 -0.025 0.000 0.649 75 A CB -0.708 18.284 19.000 -0.013 0.000 0.809 75 A HN 0.687 nan 8.150 nan 0.000 0.457 76 A N -0.315 122.488 122.820 -0.027 0.000 1.935 76 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 76 A C 1.954 179.513 177.584 -0.042 0.000 1.178 76 A CA 1.223 53.243 52.037 -0.029 0.000 0.640 76 A CB -0.423 18.569 19.000 -0.014 0.000 0.825 76 A HN 0.550 nan 8.150 nan 0.000 0.447 77 N N 0.623 119.296 118.700 -0.045 0.000 2.039 77 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 77 N C 1.772 177.224 175.510 -0.096 0.000 1.044 77 N CA 1.720 54.738 53.050 -0.053 0.000 0.847 77 N CB -0.509 37.953 38.487 -0.043 0.000 1.030 77 N HN 0.516 nan 8.380 nan 0.000 0.422 78 I N 1.334 121.807 120.570 -0.161 0.000 2.113 78 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 78 I C 2.481 178.477 176.117 -0.201 0.000 1.064 78 I CA 1.283 62.395 61.300 -0.313 0.000 1.320 78 I CB -0.324 37.422 38.000 -0.425 0.000 1.028 78 I HN 0.112 nan 8.210 nan 0.000 0.406 79 K N 1.627 121.951 120.400 -0.125 0.000 2.000 79 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 79 K C 2.223 178.788 176.600 -0.058 0.000 1.053 79 K CA 2.091 58.333 56.287 -0.075 0.000 0.946 79 K CB -0.580 31.890 32.500 -0.049 0.000 0.723 79 K HN 0.173 nan 8.250 nan 0.000 0.446 80 R N 0.403 120.873 120.500 -0.049 0.000 2.115 80 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 80 R C 2.382 178.666 176.300 -0.026 0.000 1.133 80 R CA 2.342 58.423 56.100 -0.031 0.000 0.935 80 R CB -0.835 29.450 30.300 -0.025 0.000 0.853 80 R HN 0.364 nan 8.270 nan 0.000 0.433 81 L N 0.303 121.503 121.223 -0.039 0.000 2.197 81 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 81 L C 2.649 179.517 176.870 -0.003 0.000 1.095 81 L CA 1.563 56.393 54.840 -0.017 0.000 0.764 81 L CB -0.193 41.849 42.059 -0.027 0.000 0.897 81 L HN 0.399 nan 8.230 nan 0.000 0.436 82 M N -1.696 117.890 119.600 -0.022 0.000 2.357 82 M HA -0.100 4.380 4.480 -0.000 0.000 0.266 82 M C 1.612 177.910 176.300 -0.002 0.000 1.095 82 M CA 1.050 56.346 55.300 -0.006 0.000 1.156 82 M CB -0.251 32.340 32.600 -0.015 0.000 1.365 82 M HN 0.164 nan 8.290 nan 0.000 0.447 83 D N 1.468 121.864 120.400 -0.008 0.000 2.178 83 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 83 D C 0.851 177.153 176.300 0.004 0.000 0.974 83 D CA 0.914 54.912 54.000 -0.003 0.000 0.841 83 D CB -0.006 40.790 40.800 -0.007 0.000 0.953 83 D HN 0.414 nan 8.370 nan 0.000 0.478 84 I N -2.185 118.389 120.570 0.007 0.000 2.385 84 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 84 I C 1.662 177.791 176.117 0.021 0.000 0.988 84 I CA -0.771 60.537 61.300 0.013 0.000 1.265 84 I CB 1.702 39.710 38.000 0.014 0.000 1.388 84 I HN -0.129 nan 8.210 nan 0.000 0.480 85 G N 4.670 113.484 108.800 0.025 0.000 2.853 85 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.234 85 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.234 85 G C 0.834 175.763 174.900 0.047 0.000 1.198 85 G CA 1.075 46.196 45.100 0.034 0.000 0.767 85 G HN 1.134 nan 8.290 nan 0.000 0.657 86 C N -1.330 118.006 119.300 0.060 0.000 0.713 86 C HA -0.241 4.219 4.460 -0.000 0.000 0.437 86 C C 1.560 176.619 174.990 0.116 0.000 0.945 86 C CA 0.142 59.212 59.018 0.086 0.000 2.322 86 C CB -1.555 26.225 27.740 0.067 0.000 3.276 86 C HN 0.682 nan 8.230 nan 0.000 0.776 87 Y N 5.118 125.431 120.300 0.023 0.000 2.114 87 Y HA -0.055 4.495 4.550 -0.000 0.000 0.284 87 Y C 2.333 178.250 175.900 0.028 0.000 1.143 87 Y CA 2.373 60.485 58.100 0.019 0.000 1.135 87 Y CB -0.317 38.150 38.460 0.011 0.000 0.980 87 Y HN 0.796 nan 8.280 nan 0.000 0.499 88 R N -0.044 120.473 120.500 0.028 0.000 2.200 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 88 R C 2.448 178.759 176.300 0.017 0.000 1.127 88 R CA 0.872 56.950 56.100 -0.037 0.000 0.989 88 R CB -0.956 29.405 30.300 0.103 0.000 0.869 88 R HN 0.552 nan 8.270 nan 0.000 0.459 89 G N 1.824 110.640 108.800 0.027 0.000 2.459 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 89 G C 1.487 176.391 174.900 0.007 0.000 1.183 89 G CA 0.444 45.570 45.100 0.044 0.000 0.776 89 G HN 0.123 nan 8.290 nan 0.000 0.552 90 L N -0.016 121.162 121.223 -0.075 0.000 2.046 90 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 90 L C 3.136 179.919 176.870 -0.145 0.000 1.077 90 L CA 0.876 55.657 54.840 -0.097 0.000 0.747 90 L CB -0.579 41.412 42.059 -0.114 0.000 0.896 90 L HN 0.092 nan 8.230 nan 0.000 0.432 91 R N -0.432 119.902 120.500 -0.277 0.000 2.139 91 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 91 R C 2.078 178.235 176.300 -0.239 0.000 1.145 91 R CA 1.191 57.109 56.100 -0.302 0.000 0.976 91 R CB -1.041 29.012 30.300 -0.412 0.000 0.866 91 R HN 0.533 nan 8.270 nan 0.000 0.449 92 H N 0.334 119.339 119.070 -0.107 0.000 2.403 92 H HA 0.118 4.674 4.556 -0.000 0.000 0.298 92 H C 2.098 177.394 175.328 -0.053 0.000 1.059 92 H CA 0.943 56.951 56.048 -0.066 0.000 1.363 92 H CB 0.283 30.014 29.762 -0.052 0.000 1.410 92 H HN 0.189 nan 8.280 nan 0.000 0.528 93 R N 0.493 121.027 120.500 0.056 0.000 2.075 93 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 93 R C 1.934 178.231 176.300 -0.004 0.000 1.126 93 R CA 0.679 56.792 56.100 0.022 0.000 0.963 93 R CB 0.067 30.370 30.300 0.005 0.000 0.858 93 R HN 0.141 nan 8.270 nan 0.000 0.435 94 R N 0.535 121.016 120.500 -0.032 0.000 2.313 94 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 94 R C 0.658 176.930 176.300 -0.047 0.000 0.958 94 R CA 0.642 56.718 56.100 -0.040 0.000 1.047 94 R CB -0.177 30.090 30.300 -0.055 0.000 0.955 94 R HN 0.380 nan 8.270 nan 0.000 0.481 95 G N 2.236 111.005 108.800 -0.052 0.000 2.372 95 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.290 95 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.290 95 G C -0.229 174.627 174.900 -0.074 0.000 0.965 95 G CA 0.364 45.429 45.100 -0.058 0.000 1.263 95 G HN 0.226 nan 8.290 nan 0.000 0.498 96 L N -0.080 121.077 121.223 -0.111 0.000 2.283 96 L HA 0.575 4.915 4.340 -0.000 0.000 0.259 96 L C -2.026 174.769 176.870 -0.125 0.000 1.027 96 L CA -2.868 51.914 54.840 -0.096 0.000 0.828 96 L CB 2.095 44.102 42.059 -0.086 0.000 1.380 96 L HN -0.076 nan 8.230 nan 0.000 0.425 97 P HA -0.067 nan 4.420 nan 0.000 0.267 97 P C -0.008 177.219 177.300 -0.121 0.000 1.195 97 P CA 0.153 63.202 63.100 -0.085 0.000 0.773 97 P CB 0.551 32.225 31.700 -0.042 0.000 0.837 98 V N 1.762 121.603 119.914 -0.122 0.000 3.539 98 V HA 0.122 4.242 4.120 -0.000 0.000 0.262 98 V C 1.149 177.229 176.094 -0.023 0.000 1.381 98 V CA 0.554 62.775 62.300 -0.132 0.000 1.060 98 V CB -0.258 31.417 31.823 -0.247 0.000 0.842 98 V HN 0.430 nan 8.190 nan 0.000 0.445 99 R N 1.938 122.431 120.500 -0.012 0.000 4.031 99 R HA 0.390 4.730 4.340 -0.000 0.000 0.269 99 R C 1.043 177.360 176.300 0.029 0.000 1.668 99 R CA 0.423 56.533 56.100 0.017 0.000 1.432 99 R CB -0.039 30.264 30.300 0.006 0.000 1.374 99 R HN 0.439 nan 8.270 nan 0.000 0.681 100 G N 2.133 110.967 108.800 0.056 0.000 2.352 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.283 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.283 100 G C -0.424 174.495 174.900 0.031 0.000 0.946 100 G CA 0.234 45.370 45.100 0.060 0.000 1.317 100 G HN 0.440 nan 8.290 nan 0.000 0.478 101 Q N -0.840 118.974 119.800 0.024 0.000 2.377 101 Q HA 0.605 4.945 4.340 -0.000 0.000 0.271 101 Q C 0.535 176.542 176.000 0.012 0.000 1.077 101 Q CA -1.121 54.688 55.803 0.011 0.000 0.820 101 Q CB 1.450 30.188 28.738 0.000 0.000 1.347 101 Q HN 0.710 nan 8.270 nan 0.000 0.444 102 R N -0.311 120.193 120.500 0.008 0.000 2.640 102 R HA 0.073 4.413 4.340 -0.000 0.000 0.270 102 R C 0.345 176.647 176.300 0.003 0.000 1.024 102 R CA 0.788 56.892 56.100 0.007 0.000 1.085 102 R CB -0.073 30.229 30.300 0.004 0.000 0.963 102 R HN 0.816 nan 8.270 nan 0.000 0.426 103 T N -1.276 113.281 114.554 0.005 0.000 3.003 103 T HA 0.105 4.455 4.350 -0.000 0.000 0.261 103 T C 1.576 176.276 174.700 -0.001 0.000 1.003 103 T CA -0.382 61.718 62.100 -0.000 0.000 0.917 103 T CB 0.032 68.900 68.868 -0.000 0.000 1.084 103 T HN 0.665 nan 8.240 nan 0.000 0.522 104 R N 1.990 122.491 120.500 0.002 0.000 2.091 104 R HA -0.038 4.302 4.340 -0.000 0.000 0.238 104 R C 0.746 177.045 176.300 -0.001 0.000 1.136 104 R CA 1.868 57.968 56.100 0.001 0.000 0.959 104 R CB -0.295 30.006 30.300 0.002 0.000 0.856 104 R HN 0.645 nan 8.270 nan 0.000 0.437 105 T N -2.661 111.892 114.554 -0.002 0.000 2.864 105 T HA 0.384 4.734 4.350 -0.000 0.000 0.289 105 T C -0.354 174.344 174.700 -0.004 0.000 1.082 105 T CA -0.903 61.195 62.100 -0.003 0.000 1.009 105 T CB 1.620 70.487 68.868 -0.002 0.000 1.234 105 T HN 0.321 nan 8.240 nan 0.000 0.526 106 N N 0.407 119.105 118.700 -0.005 0.000 1.673 106 N HA -0.248 4.492 4.740 -0.000 0.000 0.120 106 N C 0.956 176.461 175.510 -0.008 0.000 0.843 106 N CA 1.970 55.016 53.050 -0.006 0.000 0.859 106 N CB -1.650 36.834 38.487 -0.005 0.000 0.883 106 N HN 2.276 nan 8.380 nan 0.000 0.676 107 A N -1.761 121.053 122.820 -0.010 0.000 2.905 107 A HA -0.274 4.046 4.320 -0.000 0.000 0.260 107 A C 1.440 179.015 177.584 -0.015 0.000 1.398 107 A CA 1.907 53.935 52.037 -0.015 0.000 0.840 107 A CB -1.224 17.766 19.000 -0.016 0.000 1.059 107 A HN 0.526 nan 8.150 nan 0.000 0.647 108 R N -0.940 119.553 120.500 -0.012 0.000 2.093 108 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 108 R C 2.249 178.543 176.300 -0.011 0.000 1.101 108 R CA 1.598 57.691 56.100 -0.010 0.000 0.979 108 R CB -1.077 29.218 30.300 -0.008 0.000 0.877 108 R HN 0.776 nan 8.270 nan 0.000 0.441 109 T N 0.554 115.101 114.554 -0.011 0.000 2.803 109 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 109 T C 1.906 176.598 174.700 -0.013 0.000 1.052 109 T CA 1.511 63.605 62.100 -0.011 0.000 1.136 109 T CB 0.034 68.896 68.868 -0.010 0.000 0.864 109 T HN 0.097 nan 8.240 nan 0.000 0.467 110 R N -0.224 120.265 120.500 -0.019 0.000 2.189 110 R HA 0.283 4.623 4.340 -0.000 0.000 0.203 110 R C 2.176 178.462 176.300 -0.024 0.000 1.012 110 R CA 0.876 56.960 56.100 -0.026 0.000 1.015 110 R CB 0.184 30.459 30.300 -0.042 0.000 0.938 110 R HN 0.280 nan 8.270 nan 0.000 0.472 111 K N -0.888 119.499 120.400 -0.020 0.000 2.352 111 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 111 K C 0.612 177.205 176.600 -0.012 0.000 1.038 111 K CA 0.430 56.706 56.287 -0.018 0.000 1.023 111 K CB 0.867 33.357 32.500 -0.017 0.000 0.840 111 K HN 0.302 nan 8.250 nan 0.000 0.519 112 G N 2.163 110.957 108.800 -0.010 0.000 2.499 112 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 112 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 112 G C -2.601 172.295 174.900 -0.006 0.000 1.251 112 G CA -0.571 44.525 45.100 -0.007 0.000 0.917 112 G HN 0.069 nan 8.290 nan 0.000 0.580 113 P HA 0.353 nan 4.420 nan 0.000 0.272 113 P C -0.233 177.064 177.300 -0.005 0.000 1.240 113 P CA -0.210 62.888 63.100 -0.005 0.000 0.791 113 P CB 0.505 32.203 31.700 -0.004 0.000 0.978 114 R N 1.045 121.542 120.500 -0.004 0.000 2.490 114 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 114 R C 0.260 176.557 176.300 -0.004 0.000 1.077 114 R CA -0.314 55.783 56.100 -0.004 0.000 1.065 114 R CB 0.251 30.549 30.300 -0.004 0.000 1.003 114 R HN 0.297 nan 8.270 nan 0.000 0.470 115 K N 1.565 121.963 120.400 -0.004 0.000 3.016 115 K HA 0.122 4.442 4.320 -0.000 0.000 0.226 115 K C -0.764 175.834 176.600 -0.003 0.000 1.245 115 K CA -0.055 56.230 56.287 -0.003 0.000 1.174 115 K CB 0.733 33.231 32.500 -0.004 0.000 1.572 115 K HN 0.508 nan 8.250 nan 0.000 0.462 116 T N 0.423 114.976 114.554 -0.003 0.000 2.830 116 T HA 0.025 4.375 4.350 -0.000 0.000 0.282 116 T C 0.874 175.573 174.700 -0.002 0.000 1.024 116 T CA 0.249 62.347 62.100 -0.002 0.000 1.144 116 T CB 0.087 68.954 68.868 -0.002 0.000 1.035 116 T HN 0.230 nan 8.240 nan 0.000 0.507 117 V N 0.453 120.366 119.914 -0.002 0.000 5.412 117 V HA 1.008 5.128 4.120 -0.000 0.000 0.289 117 V C 0.367 176.460 176.094 -0.001 0.000 1.523 117 V CA -0.632 61.667 62.300 -0.001 0.000 0.771 117 V CB 0.783 32.605 31.823 -0.001 0.000 1.379 117 V HN 0.943 nan 8.190 nan 0.000 0.431 118 A N -1.044 121.775 122.820 -0.001 0.000 2.298 118 A HA 1.013 5.333 4.320 -0.000 0.000 0.302 118 A C 0.292 177.876 177.584 -0.001 0.000 1.177 118 A CA -0.039 51.997 52.037 -0.001 0.000 0.912 118 A CB 0.701 19.700 19.000 -0.001 0.000 1.331 118 A HN 2.309 nan 8.150 nan 0.000 0.504 119 G N -1.028 107.771 108.800 -0.001 0.000 2.488 119 G HA2 0.474 4.434 3.960 -0.000 0.000 0.301 119 G HA3 0.474 4.434 3.960 -0.000 0.000 0.301 119 G C -1.471 173.429 174.900 -0.000 0.000 1.339 119 G CA -0.555 44.544 45.100 -0.000 0.000 0.803 119 G HN 0.694 nan 8.290 nan 0.000 0.482 120 K N 0.676 121.076 120.400 -0.000 0.000 2.347 120 K HA 0.410 4.730 4.320 -0.000 0.000 0.262 120 K C 0.157 176.756 176.600 -0.000 0.000 1.052 120 K CA -0.514 55.773 56.287 -0.000 0.000 0.946 120 K CB 0.533 33.033 32.500 -0.000 0.000 1.220 120 K HN 0.390 nan 8.250 nan 0.000 0.450 121 K N 2.114 122.514 120.400 -0.000 0.000 2.374 121 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 121 K C 1.001 177.601 176.600 -0.000 0.000 1.023 121 K CA 0.024 56.311 56.287 -0.000 0.000 1.103 121 K CB 0.425 32.924 32.500 -0.000 0.000 0.848 121 K HN 0.213 nan 8.250 nan 0.000 0.528 122 K N 1.439 121.839 120.400 -0.000 0.000 2.555 122 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 122 K C -0.497 176.103 176.600 -0.000 0.000 1.032 122 K CA 0.176 56.463 56.287 -0.000 0.000 1.004 122 K CB 0.258 32.758 32.500 -0.000 0.000 0.804 122 K HN 0.097 nan 8.250 nan 0.000 0.496 123 A N 1.048 123.867 122.820 -0.000 0.000 2.530 123 A HA 0.426 4.746 4.320 -0.000 0.000 0.279 123 A C -2.702 174.881 177.584 -0.000 0.000 1.109 123 A CA -1.439 50.598 52.037 -0.000 0.000 0.763 123 A CB 0.703 19.703 19.000 -0.000 0.000 1.257 123 A HN 0.027 nan 8.150 nan 0.000 0.424 124 P HA -0.009 nan 4.420 nan 0.000 0.249 124 P C 0.397 177.697 177.300 -0.000 0.000 1.140 124 P CA 0.597 63.697 63.100 -0.000 0.000 0.803 124 P CB 0.229 31.928 31.700 -0.000 0.000 0.745 125 R N 2.200 122.700 120.500 -0.000 0.000 2.721 125 R HA 0.195 4.535 4.340 -0.000 0.000 0.296 125 R C 0.289 176.588 176.300 -0.001 0.000 1.174 125 R CA -0.206 55.894 56.100 -0.000 0.000 1.129 125 R CB -0.307 29.992 30.300 -0.000 0.000 1.316 125 R HN 0.219 nan 8.270 nan 0.000 0.571 126 K N 0.000 120.400 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543