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 3oi2_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 2.784 123.302 120.500 0.029 0.000 2.488 3 R HA 0.117 4.457 4.340 -0.000 0.000 0.306 3 R C 0.977 177.301 176.300 0.039 0.000 1.271 3 R CA -0.165 55.954 56.100 0.033 0.000 1.022 3 R CB -0.584 29.732 30.300 0.027 0.000 1.054 3 R HN 0.698 nan 8.270 nan 0.000 0.500 4 I N 1.192 121.792 120.570 0.049 0.000 2.102 4 I HA -0.128 4.042 4.170 -0.000 0.000 0.228 4 I C 1.481 177.636 176.117 0.064 0.000 1.057 4 I CA 1.056 62.391 61.300 0.059 0.000 1.334 4 I CB -1.193 36.849 38.000 0.071 0.000 1.096 4 I HN 0.379 nan 8.210 nan 0.000 0.396 5 A N 0.204 123.070 122.820 0.076 0.000 2.250 5 A HA 0.464 4.784 4.320 -0.000 0.000 0.283 5 A C 1.631 179.251 177.584 0.060 0.000 1.206 5 A CA 0.245 52.329 52.037 0.079 0.000 0.840 5 A CB -0.643 18.416 19.000 0.099 0.000 1.220 5 A HN 0.513 nan 8.150 nan 0.000 0.505 6 G N -1.655 107.179 108.800 0.056 0.000 2.513 6 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 6 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 6 G C 0.720 175.640 174.900 0.033 0.000 1.160 6 G CA 1.912 47.035 45.100 0.039 0.000 0.767 6 G HN 1.009 nan 8.290 nan 0.000 0.571 7 V N -0.494 119.442 119.914 0.037 0.000 3.392 7 V HA 0.219 4.339 4.120 -0.000 0.000 0.294 7 V C -0.207 175.909 176.094 0.037 0.000 1.561 7 V CA -0.219 62.099 62.300 0.030 0.000 1.056 7 V CB 0.703 32.537 31.823 0.018 0.000 0.882 7 V HN 0.278 nan 8.190 nan 0.000 0.440 8 E N 1.360 121.592 120.200 0.053 0.000 2.073 8 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 8 E C -1.313 175.333 176.600 0.077 0.000 0.917 8 E CA -0.399 56.041 56.400 0.066 0.000 0.757 8 E CB 1.814 31.566 29.700 0.087 0.000 1.111 8 E HN 0.234 nan 8.360 nan 0.000 0.410 9 I N 5.225 125.837 120.570 0.070 0.000 2.382 9 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 9 I C -2.151 174.025 176.117 0.098 0.000 1.002 9 I CA -2.101 59.244 61.300 0.076 0.000 1.135 9 I CB 1.330 39.363 38.000 0.055 0.000 1.288 9 I HN 0.296 nan 8.210 nan 0.000 0.448 10 P HA 0.536 nan 4.420 nan 0.000 0.296 10 P C -0.703 176.669 177.300 0.119 0.000 1.306 10 P CA -0.649 62.562 63.100 0.185 0.000 0.818 10 P CB 1.651 33.470 31.700 0.199 0.000 0.969 11 R N 1.440 122.011 120.500 0.120 0.000 3.029 11 R HA 0.320 4.660 4.340 -0.000 0.000 0.239 11 R C 0.403 176.744 176.300 0.068 0.000 1.351 11 R CA -0.943 55.203 56.100 0.076 0.000 1.052 11 R CB 0.628 30.963 30.300 0.059 0.000 1.354 11 R HN 0.360 nan 8.270 nan 0.000 0.499 12 N N 1.107 119.835 118.700 0.047 0.000 2.666 12 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 12 N C -1.196 174.335 175.510 0.034 0.000 1.063 12 N CA 1.530 54.602 53.050 0.037 0.000 0.750 12 N CB -0.599 37.910 38.487 0.036 0.000 0.992 12 N HN 0.368 nan 8.380 nan 0.000 0.542 13 K N -0.431 119.986 120.400 0.029 0.000 2.533 13 K HA 0.351 4.671 4.320 -0.000 0.000 0.272 13 K C -0.058 176.540 176.600 -0.003 0.000 0.985 13 K CA -0.977 55.317 56.287 0.012 0.000 0.876 13 K CB 2.148 34.653 32.500 0.008 0.000 1.452 13 K HN 0.054 nan 8.250 nan 0.000 0.439 14 R N -0.013 120.478 120.500 -0.014 0.000 2.924 14 R HA -0.015 4.325 4.340 -0.000 0.000 0.272 14 R C 1.117 177.403 176.300 -0.023 0.000 1.012 14 R CA 0.031 56.121 56.100 -0.016 0.000 1.171 14 R CB -0.336 29.952 30.300 -0.019 0.000 1.086 14 R HN 0.516 nan 8.270 nan 0.000 0.489 15 V N -1.978 117.928 119.914 -0.013 0.000 2.871 15 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 15 V C 1.439 177.523 176.094 -0.015 0.000 1.082 15 V CA 1.552 63.848 62.300 -0.007 0.000 1.105 15 V CB -0.821 31.006 31.823 0.007 0.000 0.713 15 V HN 0.852 nan 8.190 nan 0.000 0.473 16 D N 1.732 122.118 120.400 -0.024 0.000 2.097 16 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 16 D C 1.928 178.189 176.300 -0.065 0.000 0.989 16 D CA 1.937 55.919 54.000 -0.029 0.000 0.827 16 D CB -0.967 39.817 40.800 -0.026 0.000 0.966 16 D HN 0.394 nan 8.370 nan 0.000 0.456 17 V N 0.620 120.470 119.914 -0.105 0.000 2.649 17 V HA 0.025 4.145 4.120 -0.000 0.000 0.248 17 V C 2.611 178.523 176.094 -0.302 0.000 1.054 17 V CA 1.075 63.252 62.300 -0.205 0.000 1.073 17 V CB -0.651 31.039 31.823 -0.221 0.000 0.699 17 V HN 0.368 nan 8.190 nan 0.000 0.463 18 A N 0.615 123.326 122.820 -0.181 0.000 1.859 18 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 18 A C 2.116 179.659 177.584 -0.068 0.000 1.198 18 A CA 1.848 53.814 52.037 -0.119 0.000 0.629 18 A CB -0.690 18.297 19.000 -0.022 0.000 0.830 18 A HN 0.376 nan 8.150 nan 0.000 0.446 19 L N 0.190 121.398 121.223 -0.024 0.000 2.187 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 19 L C 2.627 179.501 176.870 0.006 0.000 1.100 19 L CA 2.334 57.191 54.840 0.028 0.000 0.765 19 L CB -2.178 39.917 42.059 0.059 0.000 0.904 19 L HN 0.451 nan 8.230 nan 0.000 0.437 20 T N -1.332 113.174 114.554 -0.081 0.000 2.699 20 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 20 T C 1.231 175.958 174.700 0.045 0.000 1.036 20 T CA 1.114 63.164 62.100 -0.084 0.000 1.147 20 T CB -0.478 68.268 68.868 -0.203 0.000 0.862 20 T HN 0.328 nan 8.240 nan 0.000 0.446 21 Y N 1.531 121.843 120.300 0.021 0.000 3.127 21 Y HA 0.356 4.906 4.550 -0.000 0.000 0.387 21 Y C 0.224 176.150 175.900 0.043 0.000 1.029 21 Y CA -0.694 57.423 58.100 0.028 0.000 1.905 21 Y CB -0.857 37.620 38.460 0.029 0.000 2.007 21 Y HN 0.185 nan 8.280 nan 0.000 0.435 22 I N -0.920 119.759 120.570 0.181 0.000 2.752 22 I HA 0.097 4.267 4.170 -0.000 0.000 0.295 22 I C -1.097 175.094 176.117 0.122 0.000 1.219 22 I CA -1.278 60.112 61.300 0.150 0.000 1.030 22 I CB 2.136 40.215 38.000 0.131 0.000 1.259 22 I HN -0.095 nan 8.210 nan 0.000 0.423 23 Y N 4.101 124.423 120.300 0.038 0.000 2.531 23 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 23 Y C 0.977 176.870 175.900 -0.012 0.000 1.024 23 Y CA 1.330 59.435 58.100 0.009 0.000 1.306 23 Y CB 0.500 38.965 38.460 0.008 0.000 1.149 23 Y HN 0.780 nan 8.280 nan 0.000 0.527 24 G N 4.413 113.060 108.800 -0.255 0.000 2.296 24 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 24 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 24 G C -0.721 173.987 174.900 -0.320 0.000 1.000 24 G CA -0.081 44.873 45.100 -0.244 0.000 0.672 24 G HN 0.501 nan 8.290 nan 0.000 0.483 25 I N 0.881 121.340 120.570 -0.185 0.000 2.569 25 I HA 0.730 4.900 4.170 -0.000 0.000 0.290 25 I C 0.780 176.834 176.117 -0.104 0.000 1.088 25 I CA 0.173 61.389 61.300 -0.141 0.000 1.047 25 I CB 1.911 39.919 38.000 0.014 0.000 1.237 25 I HN 0.258 nan 8.210 nan 0.000 0.421 26 G N 3.173 111.906 108.800 -0.113 0.000 3.407 26 G HA2 0.286 4.246 3.960 -0.000 0.000 0.187 26 G HA3 0.286 4.246 3.960 -0.000 0.000 0.187 26 G C 0.454 175.319 174.900 -0.057 0.000 1.262 26 G CA -0.092 44.959 45.100 -0.082 0.000 0.808 26 G HN 0.402 nan 8.290 nan 0.000 0.687 27 K N -0.275 120.093 120.400 -0.053 0.000 2.098 27 K HA 0.342 4.662 4.320 -0.000 0.000 0.203 27 K C 2.521 179.107 176.600 -0.025 0.000 1.051 27 K CA 1.475 57.740 56.287 -0.038 0.000 0.957 27 K CB -0.492 31.988 32.500 -0.034 0.000 0.738 27 K HN 0.332 nan 8.250 nan 0.000 0.447 28 A N 1.014 123.813 122.820 -0.035 0.000 1.824 28 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 28 A C 1.980 179.569 177.584 0.008 0.000 1.209 28 A CA 1.643 53.668 52.037 -0.020 0.000 0.614 28 A CB -0.670 18.305 19.000 -0.042 0.000 0.852 28 A HN 0.283 nan 8.150 nan 0.000 0.447 29 R N -0.284 120.200 120.500 -0.027 0.000 2.316 29 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 29 R C 2.151 178.547 176.300 0.160 0.000 1.137 29 R CA 0.778 56.907 56.100 0.048 0.000 1.012 29 R CB -0.451 29.724 30.300 -0.210 0.000 0.859 29 R HN 0.573 nan 8.270 nan 0.000 0.474 30 A N 1.197 124.064 122.820 0.077 0.000 1.872 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 30 A C 1.672 179.305 177.584 0.082 0.000 1.187 30 A CA 1.095 53.179 52.037 0.078 0.000 0.614 30 A CB -0.008 19.005 19.000 0.021 0.000 0.826 30 A HN 0.148 nan 8.150 nan 0.000 0.442 31 K N -0.588 119.849 120.400 0.061 0.000 2.437 31 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 31 K C 1.302 177.946 176.600 0.072 0.000 1.024 31 K CA 0.227 56.544 56.287 0.050 0.000 1.148 31 K CB 0.347 32.862 32.500 0.025 0.000 0.860 31 K HN 0.494 nan 8.250 nan 0.000 0.515 32 E N 0.281 120.559 120.200 0.130 0.000 2.389 32 E HA 0.059 4.409 4.350 -0.000 0.000 0.199 32 E C 0.502 177.258 176.600 0.259 0.000 0.978 32 E CA 0.167 56.678 56.400 0.186 0.000 0.912 32 E CB 0.508 30.352 29.700 0.240 0.000 0.907 32 E HN 0.174 nan 8.360 nan 0.000 0.494 33 A N 1.129 124.118 122.820 0.282 0.000 2.579 33 A HA 0.313 4.633 4.320 -0.000 0.000 0.273 33 A C 1.211 178.834 177.584 0.065 0.000 1.363 33 A CA -0.130 52.082 52.037 0.291 0.000 0.953 33 A CB -0.221 19.007 19.000 0.380 0.000 1.034 33 A HN 0.223 nan 8.150 nan 0.000 0.536 34 L N -1.734 119.490 121.223 0.001 0.000 2.806 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.242 34 L C 2.089 178.906 176.870 -0.087 0.000 1.068 34 L CA 0.738 55.554 54.840 -0.040 0.000 0.923 34 L CB 0.015 42.071 42.059 -0.004 0.000 1.364 34 L HN 0.596 nan 8.230 nan 0.000 0.511 35 E N 0.211 120.364 120.200 -0.079 0.000 2.511 35 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 35 E C 1.120 177.618 176.600 -0.170 0.000 1.066 35 E CA 0.572 56.919 56.400 -0.088 0.000 0.871 35 E CB 0.279 29.956 29.700 -0.038 0.000 0.863 35 E HN 0.193 nan 8.360 nan 0.000 0.520 36 K N 0.111 120.311 120.400 -0.334 0.000 2.502 36 K HA 0.066 4.386 4.320 -0.000 0.000 0.211 36 K C 1.721 177.940 176.600 -0.634 0.000 1.259 36 K CA 1.130 57.079 56.287 -0.563 0.000 0.983 36 K CB 1.196 33.136 32.500 -0.934 0.000 1.054 36 K HN 0.267 nan 8.250 nan 0.000 0.572 37 T N -2.426 111.839 114.554 -0.481 0.000 3.034 37 T HA 0.165 4.515 4.350 -0.000 0.000 0.248 37 T C 1.002 175.615 174.700 -0.145 0.000 1.040 37 T CA 0.763 62.703 62.100 -0.266 0.000 1.107 37 T CB 0.259 69.042 68.868 -0.141 0.000 0.932 37 T HN 0.200 nan 8.240 nan 0.000 0.474 38 G N 1.716 110.439 108.800 -0.128 0.000 2.587 38 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.274 38 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.274 38 G C -0.461 174.409 174.900 -0.050 0.000 1.046 38 G CA -0.039 45.013 45.100 -0.079 0.000 1.308 38 G HN 0.809 nan 8.290 nan 0.000 0.529 39 I N -0.044 120.504 120.570 -0.037 0.000 2.827 39 I HA 0.319 4.489 4.170 -0.000 0.000 0.298 39 I C -0.308 175.799 176.117 -0.016 0.000 1.235 39 I CA -1.349 59.938 61.300 -0.021 0.000 1.021 39 I CB 2.248 40.241 38.000 -0.012 0.000 1.259 39 I HN 0.227 nan 8.210 nan 0.000 0.427 40 N N 5.632 124.325 118.700 -0.012 0.000 2.430 40 N HA 0.316 5.056 4.740 -0.000 0.000 0.265 40 N C -2.090 173.416 175.510 -0.006 0.000 1.100 40 N CA -1.973 51.071 53.050 -0.009 0.000 0.961 40 N CB 1.128 39.610 38.487 -0.009 0.000 1.075 40 N HN 0.262 nan 8.380 nan 0.000 0.478 41 P HA 0.105 nan 4.420 nan 0.000 0.258 41 P C -0.260 177.036 177.300 -0.008 0.000 1.319 41 P CA 0.318 63.414 63.100 -0.006 0.000 0.785 41 P CB 0.137 31.833 31.700 -0.007 0.000 1.252 42 A N -0.812 122.005 122.820 -0.006 0.000 2.423 42 A HA 0.251 4.571 4.320 -0.000 0.000 0.246 42 A C 0.864 178.445 177.584 -0.004 0.000 1.278 42 A CA 0.276 52.309 52.037 -0.006 0.000 0.903 42 A CB -0.459 18.538 19.000 -0.005 0.000 0.997 42 A HN 0.269 nan 8.150 nan 0.000 0.510 43 T N -2.347 112.206 114.554 -0.003 0.000 2.908 43 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 43 T C -0.135 174.565 174.700 0.001 0.000 1.034 43 T CA -0.976 61.123 62.100 -0.000 0.000 1.010 43 T CB 1.617 70.485 68.868 0.000 0.000 1.068 43 T HN 0.156 nan 8.240 nan 0.000 0.481 44 R N 1.376 121.878 120.500 0.004 0.000 2.649 44 R HA 0.376 4.716 4.340 -0.000 0.000 0.270 44 R C 1.370 177.676 176.300 0.010 0.000 1.105 44 R CA -0.805 55.299 56.100 0.007 0.000 1.193 44 R CB -0.056 30.250 30.300 0.010 0.000 1.120 44 R HN 0.574 nan 8.270 nan 0.000 0.561 45 V N 1.495 121.418 119.914 0.015 0.000 3.380 45 V HA -0.169 3.951 4.120 -0.000 0.000 0.268 45 V C 2.130 178.236 176.094 0.020 0.000 1.168 45 V CA 1.589 63.901 62.300 0.020 0.000 1.156 45 V CB -0.897 30.943 31.823 0.028 0.000 0.785 45 V HN 0.707 nan 8.190 nan 0.000 0.487 46 K N 2.304 122.715 120.400 0.018 0.000 2.021 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 46 K C 0.198 176.806 176.600 0.013 0.000 1.047 46 K CA 1.494 57.791 56.287 0.016 0.000 0.943 46 K CB -0.233 32.276 32.500 0.016 0.000 0.725 46 K HN 0.552 nan 8.250 nan 0.000 0.439 47 D N 2.224 122.630 120.400 0.010 0.000 2.485 47 D HA 0.287 4.927 4.640 -0.000 0.000 0.256 47 D C -0.331 175.973 176.300 0.007 0.000 1.141 47 D CA -0.591 53.413 54.000 0.008 0.000 0.942 47 D CB 0.625 41.429 40.800 0.007 0.000 1.003 47 D HN 0.462 nan 8.370 nan 0.000 0.507 48 L N -2.427 118.801 121.223 0.007 0.000 2.393 48 L HA 0.755 5.095 4.340 -0.000 0.000 0.260 48 L C -0.391 176.483 176.870 0.005 0.000 1.002 48 L CA -1.005 53.839 54.840 0.006 0.000 0.818 48 L CB 1.933 43.997 42.059 0.007 0.000 1.369 48 L HN -0.137 nan 8.230 nan 0.000 0.412 49 T N 0.798 115.354 114.554 0.003 0.000 2.906 49 T HA 0.035 4.385 4.350 -0.000 0.000 0.320 49 T C 1.032 175.735 174.700 0.004 0.000 1.088 49 T CA -0.140 61.961 62.100 0.003 0.000 1.120 49 T CB 0.529 69.397 68.868 0.000 0.000 1.000 49 T HN 0.716 nan 8.240 nan 0.000 0.550 50 E N 1.000 121.203 120.200 0.004 0.000 2.338 50 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 50 E C 1.954 178.557 176.600 0.005 0.000 1.007 50 E CA 0.673 57.076 56.400 0.006 0.000 0.849 50 E CB -0.291 29.412 29.700 0.005 0.000 0.774 50 E HN 0.711 nan 8.360 nan 0.000 0.506 51 A N 0.804 123.626 122.820 0.003 0.000 2.195 51 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 51 A C 1.770 179.355 177.584 0.001 0.000 1.165 51 A CA 0.129 52.167 52.037 0.001 0.000 0.806 51 A CB 0.020 19.019 19.000 -0.002 0.000 0.847 51 A HN 0.070 nan 8.150 nan 0.000 0.482 52 E N -0.413 119.788 120.200 0.002 0.000 2.435 52 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 52 E C 1.333 177.939 176.600 0.010 0.000 1.029 52 E CA 0.542 56.943 56.400 0.002 0.000 0.865 52 E CB 0.201 29.902 29.700 0.001 0.000 0.833 52 E HN 0.420 nan 8.360 nan 0.000 0.510 53 V N 0.199 120.121 119.914 0.013 0.000 2.878 53 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 53 V C 2.048 178.154 176.094 0.020 0.000 1.075 53 V CA 0.696 63.008 62.300 0.019 0.000 1.096 53 V CB 0.256 32.090 31.823 0.019 0.000 0.724 53 V HN 0.101 nan 8.190 nan 0.000 0.467 54 V N 0.206 120.129 119.914 0.014 0.000 2.283 54 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 54 V C 2.505 178.608 176.094 0.016 0.000 1.039 54 V CA 2.140 64.448 62.300 0.013 0.000 1.016 54 V CB -0.645 31.182 31.823 0.007 0.000 0.650 54 V HN 0.416 nan 8.190 nan 0.000 0.449 55 R N -0.409 120.098 120.500 0.011 0.000 2.152 55 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 55 R C 2.203 178.519 176.300 0.026 0.000 1.117 55 R CA 1.000 57.105 56.100 0.009 0.000 0.981 55 R CB -0.139 30.154 30.300 -0.011 0.000 0.870 55 R HN 0.396 nan 8.270 nan 0.000 0.451 56 L N 0.755 121.996 121.223 0.031 0.000 2.022 56 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 56 L C 2.355 179.267 176.870 0.070 0.000 1.076 56 L CA 1.821 56.693 54.840 0.054 0.000 0.749 56 L CB -0.923 41.163 42.059 0.044 0.000 0.903 56 L HN 0.200 nan 8.230 nan 0.000 0.439 57 R N -0.211 120.317 120.500 0.047 0.000 2.091 57 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 57 R C 2.011 178.320 176.300 0.014 0.000 1.136 57 R CA 1.526 57.647 56.100 0.035 0.000 0.959 57 R CB -0.138 30.179 30.300 0.029 0.000 0.856 57 R HN 0.409 nan 8.270 nan 0.000 0.437 58 E N -0.161 120.051 120.200 0.020 0.000 2.086 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 58 E C 1.585 178.177 176.600 -0.014 0.000 1.012 58 E CA 1.558 57.962 56.400 0.007 0.000 0.812 58 E CB -0.351 29.363 29.700 0.023 0.000 0.743 58 E HN 0.506 nan 8.360 nan 0.000 0.453 59 Y N 0.037 120.264 120.300 -0.122 0.000 2.511 59 Y HA -0.005 4.545 4.550 -0.000 0.000 0.279 59 Y C 1.825 177.531 175.900 -0.323 0.000 1.157 59 Y CA 0.306 58.283 58.100 -0.204 0.000 1.300 59 Y CB 0.459 38.822 38.460 -0.163 0.000 1.052 59 Y HN -0.195 nan 8.280 nan 0.000 0.529 60 V N -0.587 119.203 119.914 -0.206 0.000 2.949 60 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 60 V C 1.820 177.798 176.094 -0.192 0.000 1.086 60 V CA 1.565 63.748 62.300 -0.195 0.000 1.097 60 V CB 0.262 32.130 31.823 0.074 0.000 0.762 60 V HN 0.279 nan 8.190 nan 0.000 0.470 61 E N 0.175 120.292 120.200 -0.137 0.000 2.307 61 E HA -0.061 4.288 4.350 -0.000 0.000 0.195 61 E C 1.869 178.384 176.600 -0.142 0.000 0.975 61 E CA 0.485 56.847 56.400 -0.064 0.000 0.878 61 E CB 0.238 29.936 29.700 -0.004 0.000 0.845 61 E HN 0.600 nan 8.360 nan 0.000 0.488 62 N N -0.781 117.783 118.700 -0.226 0.000 2.368 62 N HA -0.048 4.692 4.740 -0.000 0.000 0.176 62 N C 1.499 176.814 175.510 -0.326 0.000 1.021 62 N CA 1.387 54.311 53.050 -0.209 0.000 0.888 62 N CB 0.223 38.620 38.487 -0.150 0.000 0.995 62 N HN -0.054 nan 8.380 nan 0.000 0.437 63 T N -0.068 114.100 114.554 -0.643 0.000 2.569 63 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 63 T C 0.766 175.195 174.700 -0.452 0.000 1.074 63 T CA 2.175 63.792 62.100 -0.805 0.000 1.176 63 T CB -0.267 67.599 68.868 -1.670 0.000 0.863 63 T HN 0.463 nan 8.240 nan 0.000 0.410 64 W N 1.990 123.201 121.300 -0.149 0.000 3.875 64 W HA 0.574 5.234 4.660 0.000 0.000 0.644 64 W C -0.468 176.021 176.519 -0.050 0.000 2.986 64 W CA -0.581 56.714 57.345 -0.084 0.000 1.069 64 W CB -0.124 29.291 29.460 -0.075 0.000 2.633 64 W HN 0.047 nan 8.180 nan 0.000 0.508 65 K N 0.313 121.011 120.400 0.497 0.000 2.635 65 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 65 K C -1.210 175.537 176.600 0.245 0.000 1.033 65 K CA -0.565 55.889 56.287 0.278 0.000 0.919 65 K CB 0.988 33.579 32.500 0.151 0.000 1.289 65 K HN 0.273 nan 8.250 nan 0.000 0.463 66 L N -0.094 121.284 121.223 0.257 0.000 2.721 66 L HA 0.453 4.793 4.340 -0.000 0.000 0.154 66 L C 0.519 177.519 176.870 0.218 0.000 1.831 66 L CA -0.509 54.455 54.840 0.205 0.000 2.816 66 L CB -0.745 41.452 42.059 0.230 0.000 3.008 66 L HN 0.756 nan 8.230 nan 0.000 0.696 67 E N 0.042 120.383 120.200 0.235 0.000 2.652 67 E HA 0.319 4.669 4.350 -0.000 0.000 0.255 67 E C 0.807 177.424 176.600 0.029 0.000 0.952 67 E CA 1.151 57.649 56.400 0.164 0.000 0.947 67 E CB -0.045 29.733 29.700 0.129 0.000 0.912 67 E HN 0.761 nan 8.360 nan 0.000 0.489 68 G N 3.895 112.643 108.800 -0.087 0.000 3.079 68 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.214 68 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.214 68 G C 0.850 175.727 174.900 -0.039 0.000 1.335 68 G CA 0.717 45.767 45.100 -0.085 0.000 0.822 68 G HN 0.865 nan 8.290 nan 0.000 0.545 69 E N -0.974 119.230 120.200 0.007 0.000 3.679 69 E HA -0.404 3.946 4.350 -0.000 0.000 0.309 69 E C 1.820 178.421 176.600 0.003 0.000 1.318 69 E CA 2.009 58.419 56.400 0.016 0.000 1.822 69 E CB -1.537 28.174 29.700 0.017 0.000 1.689 69 E HN 1.088 nan 8.360 nan 0.000 0.355 70 L N 0.567 121.840 121.223 0.084 0.000 2.411 70 L HA -0.427 3.913 4.340 -0.000 0.000 0.234 70 L C 2.698 179.643 176.870 0.126 0.000 1.140 70 L CA 3.272 58.197 54.840 0.143 0.000 0.850 70 L CB -0.573 41.636 42.059 0.250 0.000 0.970 70 L HN 0.547 nan 8.230 nan 0.000 0.441 71 R N -0.354 120.132 120.500 -0.023 0.000 2.103 71 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 71 R C 1.986 178.197 176.300 -0.148 0.000 1.142 71 R CA 2.016 57.909 56.100 -0.344 0.000 0.960 71 R CB -0.517 29.378 30.300 -0.675 0.000 0.858 71 R HN 0.596 nan 8.270 nan 0.000 0.439 72 A N -0.017 122.751 122.820 -0.086 0.000 2.016 72 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 72 A C 2.059 179.630 177.584 -0.022 0.000 1.162 72 A CA 1.167 53.173 52.037 -0.052 0.000 0.662 72 A CB -0.486 18.490 19.000 -0.041 0.000 0.812 72 A HN 0.577 nan 8.150 nan 0.000 0.450 73 E N 0.227 120.427 120.200 -0.000 0.000 2.072 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 73 E C 1.757 178.364 176.600 0.012 0.000 0.985 73 E CA 1.458 57.865 56.400 0.011 0.000 0.801 73 E CB -0.077 29.639 29.700 0.026 0.000 0.750 73 E HN 0.335 nan 8.360 nan 0.000 0.452 74 V N 1.275 121.207 119.914 0.030 0.000 2.490 74 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 74 V C 2.428 178.525 176.094 0.005 0.000 1.061 74 V CA 1.746 64.067 62.300 0.036 0.000 1.064 74 V CB -0.709 31.169 31.823 0.091 0.000 0.670 74 V HN 0.384 nan 8.190 nan 0.000 0.461 75 A N -0.277 122.539 122.820 -0.007 0.000 2.014 75 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 75 A C 2.365 179.931 177.584 -0.030 0.000 1.163 75 A CA 1.553 53.578 52.037 -0.020 0.000 0.652 75 A CB -0.453 18.533 19.000 -0.024 0.000 0.808 75 A HN 0.532 nan 8.150 nan 0.000 0.449 76 A N 0.607 123.412 122.820 -0.024 0.000 1.897 76 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 76 A C 1.811 179.375 177.584 -0.035 0.000 1.181 76 A CA 1.281 53.302 52.037 -0.025 0.000 0.620 76 A CB -0.583 18.408 19.000 -0.015 0.000 0.821 76 A HN 0.558 nan 8.150 nan 0.000 0.443 77 N N 0.153 118.833 118.700 -0.033 0.000 2.348 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 77 N C 1.516 176.976 175.510 -0.084 0.000 1.019 77 N CA 1.600 54.623 53.050 -0.044 0.000 0.880 77 N CB -0.265 38.202 38.487 -0.033 0.000 0.965 77 N HN 0.597 nan 8.380 nan 0.000 0.437 78 I N 0.826 121.335 120.570 -0.102 0.000 2.867 78 I HA -0.074 4.096 4.170 -0.000 0.000 0.265 78 I C 1.953 177.999 176.117 -0.119 0.000 1.162 78 I CA 0.456 61.653 61.300 -0.173 0.000 1.471 78 I CB -0.011 37.883 38.000 -0.177 0.000 1.123 78 I HN -0.076 nan 8.210 nan 0.000 0.440 79 K N 0.925 121.283 120.400 -0.070 0.000 2.147 79 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 79 K C 2.236 178.810 176.600 -0.043 0.000 1.049 79 K CA 1.081 57.340 56.287 -0.047 0.000 0.936 79 K CB -0.158 32.323 32.500 -0.032 0.000 0.722 79 K HN 0.220 nan 8.250 nan 0.000 0.446 80 R N 1.211 121.683 120.500 -0.046 0.000 2.153 80 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 80 R C 1.795 178.070 176.300 -0.041 0.000 1.072 80 R CA 0.659 56.738 56.100 -0.036 0.000 0.990 80 R CB -0.014 30.267 30.300 -0.030 0.000 0.889 80 R HN 0.138 nan 8.270 nan 0.000 0.452 81 L N 0.560 121.743 121.223 -0.067 0.000 2.551 81 L HA 0.012 4.352 4.340 -0.000 0.000 0.228 81 L C 2.284 179.125 176.870 -0.048 0.000 1.153 81 L CA 0.351 55.149 54.840 -0.069 0.000 0.851 81 L CB -0.134 41.844 42.059 -0.137 0.000 0.959 81 L HN 0.262 nan 8.230 nan 0.000 0.451 82 M N 0.604 120.179 119.600 -0.043 0.000 2.628 82 M HA -0.025 4.455 4.480 -0.000 0.000 0.232 82 M C 0.863 177.155 176.300 -0.015 0.000 1.128 82 M CA 0.190 55.475 55.300 -0.025 0.000 1.040 82 M CB -0.388 32.198 32.600 -0.024 0.000 1.608 82 M HN 0.286 nan 8.290 nan 0.000 0.507 83 D N 1.528 121.920 120.400 -0.014 0.000 1.559 83 D HA -0.198 4.442 4.640 -0.000 0.000 0.282 83 D C 1.382 177.681 176.300 -0.001 0.000 1.116 83 D CA 0.742 54.738 54.000 -0.007 0.000 0.963 83 D CB -0.498 40.299 40.800 -0.005 0.000 1.543 83 D HN 0.200 nan 8.370 nan 0.000 0.497 84 I N -0.533 120.039 120.570 0.003 0.000 2.676 84 I HA 0.149 4.319 4.170 -0.000 0.000 0.259 84 I C 1.314 177.438 176.117 0.011 0.000 1.194 84 I CA 1.273 62.577 61.300 0.007 0.000 1.473 84 I CB -1.700 36.306 38.000 0.009 0.000 1.096 84 I HN 0.700 nan 8.210 nan 0.000 0.443 85 G N 2.002 110.810 108.800 0.012 0.000 2.768 85 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.666 85 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.666 85 G C -0.235 174.686 174.900 0.036 0.000 1.162 85 G CA -0.499 44.612 45.100 0.019 0.000 1.226 85 G HN 0.478 nan 8.290 nan 0.000 0.535 86 C N 2.244 121.567 119.300 0.039 0.000 2.358 86 C HA 0.826 5.286 4.460 -0.000 0.000 0.354 86 C C 1.671 176.723 174.990 0.103 0.000 1.183 86 C CA -0.697 58.365 59.018 0.073 0.000 2.150 86 C CB 1.136 28.912 27.740 0.061 0.000 2.361 86 C HN 0.950 nan 8.230 nan 0.000 0.535 87 Y N 1.449 121.765 120.300 0.028 0.000 2.089 87 Y HA -0.041 4.509 4.550 -0.000 0.000 0.282 87 Y C 2.584 178.522 175.900 0.063 0.000 1.139 87 Y CA 2.250 60.371 58.100 0.036 0.000 1.123 87 Y CB -0.232 38.243 38.460 0.026 0.000 0.980 87 Y HN 0.774 nan 8.280 nan 0.000 0.493 88 R N 0.304 120.931 120.500 0.212 0.000 2.386 88 R HA 0.011 4.351 4.340 -0.000 0.000 0.216 88 R C 1.153 177.519 176.300 0.110 0.000 1.119 88 R CA 0.625 56.818 56.100 0.154 0.000 1.158 88 R CB -0.613 29.803 30.300 0.192 0.000 1.057 88 R HN 0.594 nan 8.270 nan 0.000 0.489 89 G N -0.250 108.581 108.800 0.053 0.000 2.834 89 G HA2 0.123 4.082 3.960 -0.000 0.000 0.198 89 G HA3 0.123 4.082 3.960 -0.000 0.000 0.198 89 G C 0.627 175.540 174.900 0.021 0.000 1.070 89 G CA -0.357 44.744 45.100 0.002 0.000 0.771 89 G HN 0.085 nan 8.290 nan 0.000 0.601 90 L N -0.869 120.347 121.223 -0.012 0.000 2.671 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.188 90 L C 1.897 178.727 176.870 -0.067 0.000 1.165 90 L CA -0.675 54.141 54.840 -0.041 0.000 0.926 90 L CB 0.169 42.178 42.059 -0.084 0.000 1.664 90 L HN 0.171 nan 8.230 nan 0.000 0.512 91 R N -1.123 119.289 120.500 -0.147 0.000 2.991 91 R HA -0.295 4.045 4.340 -0.000 0.000 0.236 91 R C 1.646 177.840 176.300 -0.176 0.000 0.788 91 R CA 2.177 58.150 56.100 -0.212 0.000 1.764 91 R CB -1.882 28.197 30.300 -0.368 0.000 1.289 91 R HN 0.709 nan 8.270 nan 0.000 0.583 92 H N 0.196 119.204 119.070 -0.103 0.000 2.495 92 H HA 0.110 4.666 4.556 -0.000 0.000 0.287 92 H C 1.835 177.130 175.328 -0.056 0.000 1.033 92 H CA 1.417 57.427 56.048 -0.063 0.000 1.307 92 H CB -0.062 29.671 29.762 -0.049 0.000 1.401 92 H HN 0.090 nan 8.280 nan 0.000 0.555 93 R N -0.064 120.468 120.500 0.054 0.000 2.335 93 R HA 0.172 4.512 4.340 -0.000 0.000 0.223 93 R C 0.981 177.271 176.300 -0.017 0.000 0.940 93 R CA 0.274 56.382 56.100 0.012 0.000 1.086 93 R CB 0.369 30.670 30.300 0.002 0.000 1.073 93 R HN 0.019 nan 8.270 nan 0.000 0.504 94 R N -2.092 118.386 120.500 -0.036 0.000 2.580 94 R HA 0.221 4.561 4.340 -0.000 0.000 0.285 94 R C -0.045 176.224 176.300 -0.051 0.000 0.947 94 R CA 0.680 56.753 56.100 -0.044 0.000 1.102 94 R CB 1.064 31.328 30.300 -0.058 0.000 1.696 94 R HN 0.108 nan 8.270 nan 0.000 0.506 95 G N 1.563 110.323 108.800 -0.065 0.000 2.291 95 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.271 95 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.271 95 G C -0.622 174.224 174.900 -0.090 0.000 1.099 95 G CA 0.480 45.537 45.100 -0.071 0.000 0.919 95 G HN 0.125 nan 8.290 nan 0.000 0.496 96 L N 0.027 121.170 121.223 -0.133 0.000 2.431 96 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 96 L C -2.282 174.489 176.870 -0.165 0.000 0.978 96 L CA -2.479 52.290 54.840 -0.120 0.000 0.822 96 L CB 3.016 45.018 42.059 -0.096 0.000 1.310 96 L HN -0.025 nan 8.230 nan 0.000 0.409 97 P HA 0.184 nan 4.420 nan 0.000 0.286 97 P C -0.855 176.417 177.300 -0.047 0.000 1.269 97 P CA -0.331 62.708 63.100 -0.102 0.000 0.787 97 P CB 1.797 33.461 31.700 -0.059 0.000 0.920 98 V N 6.227 126.066 119.914 -0.124 0.000 2.275 98 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 98 V C 0.832 176.953 176.094 0.046 0.000 1.028 98 V CA -0.213 62.026 62.300 -0.102 0.000 0.810 98 V CB 0.298 32.040 31.823 -0.136 0.000 1.043 98 V HN 0.487 nan 8.190 nan 0.000 0.453 99 R N 3.414 123.938 120.500 0.040 0.000 2.674 99 R HA 0.389 4.729 4.340 -0.000 0.000 0.270 99 R C 0.723 177.063 176.300 0.066 0.000 1.492 99 R CA -0.406 55.734 56.100 0.066 0.000 1.624 99 R CB 1.600 31.926 30.300 0.044 0.000 1.307 99 R HN 0.895 nan 8.270 nan 0.000 0.683 100 G N 2.078 110.944 108.800 0.109 0.000 2.432 100 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 100 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 100 G C -0.119 174.810 174.900 0.048 0.000 0.217 100 G CA 0.581 45.736 45.100 0.091 0.000 1.074 100 G HN 0.537 nan 8.290 nan 0.000 0.486 101 Q N 1.238 121.064 119.800 0.044 0.000 3.024 101 Q HA 0.588 4.928 4.340 -0.000 0.000 0.262 101 Q C 0.329 176.342 176.000 0.022 0.000 1.077 101 Q CA -0.918 54.900 55.803 0.024 0.000 0.549 101 Q CB 1.217 29.964 28.738 0.015 0.000 4.587 101 Q HN 0.473 nan 8.270 nan 0.000 0.284 102 R N 1.407 121.915 120.500 0.015 0.000 2.680 102 R HA 0.210 4.550 4.340 -0.000 0.000 0.278 102 R C 0.008 176.313 176.300 0.008 0.000 1.582 102 R CA 0.182 56.289 56.100 0.012 0.000 1.177 102 R CB 1.217 31.522 30.300 0.008 0.000 1.232 102 R HN 0.731 nan 8.270 nan 0.000 0.528 103 T N -1.432 113.128 114.554 0.009 0.000 2.951 103 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 103 T C 1.768 176.469 174.700 0.002 0.000 1.073 103 T CA 0.658 62.759 62.100 0.002 0.000 1.134 103 T CB 0.099 68.968 68.868 0.001 0.000 0.884 103 T HN 0.434 nan 8.240 nan 0.000 0.479 104 R N 1.831 122.334 120.500 0.006 0.000 2.094 104 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 104 R C 1.986 178.287 176.300 0.002 0.000 1.137 104 R CA 2.230 58.332 56.100 0.004 0.000 0.943 104 R CB -0.984 29.320 30.300 0.006 0.000 0.850 104 R HN 0.698 nan 8.270 nan 0.000 0.433 105 T N -0.715 113.840 114.554 0.002 0.000 4.593 105 T HA 0.112 4.462 4.350 -0.000 0.000 0.269 105 T C 0.888 175.588 174.700 -0.001 0.000 0.942 105 T CA -0.274 61.826 62.100 0.001 0.000 1.517 105 T CB -0.450 68.419 68.868 0.001 0.000 2.123 105 T HN 0.206 nan 8.240 nan 0.000 0.377 106 N N 1.862 120.562 118.700 -0.001 0.000 2.228 106 N HA 0.343 5.083 4.740 -0.000 0.000 0.250 106 N C 0.921 176.428 175.510 -0.005 0.000 1.249 106 N CA 1.029 54.077 53.050 -0.003 0.000 0.884 106 N CB -1.159 37.326 38.487 -0.002 0.000 0.947 106 N HN 1.308 nan 8.380 nan 0.000 0.419 107 A N -2.393 120.423 122.820 -0.007 0.000 3.444 107 A HA -0.148 4.172 4.320 -0.000 0.000 0.231 107 A C 1.001 178.577 177.584 -0.013 0.000 1.319 107 A CA 0.531 52.562 52.037 -0.011 0.000 0.866 107 A CB -1.993 16.999 19.000 -0.012 0.000 1.042 107 A HN 0.404 nan 8.150 nan 0.000 0.612 108 R N -0.156 120.338 120.500 -0.010 0.000 2.316 108 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 108 R C 2.032 178.325 176.300 -0.012 0.000 1.029 108 R CA 1.713 57.807 56.100 -0.010 0.000 1.018 108 R CB -0.749 29.546 30.300 -0.007 0.000 0.888 108 R HN 0.695 nan 8.270 nan 0.000 0.471 109 T N -0.247 114.299 114.554 -0.013 0.000 2.698 109 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 109 T C 1.509 176.198 174.700 -0.019 0.000 1.044 109 T CA 1.038 63.130 62.100 -0.013 0.000 1.149 109 T CB 0.004 68.865 68.868 -0.012 0.000 0.864 109 T HN 0.175 nan 8.240 nan 0.000 0.419 110 R N 0.470 120.953 120.500 -0.029 0.000 2.359 110 R HA 0.246 4.586 4.340 -0.000 0.000 0.231 110 R C 0.402 176.677 176.300 -0.042 0.000 0.913 110 R CA 0.113 56.188 56.100 -0.042 0.000 1.075 110 R CB 0.371 30.630 30.300 -0.068 0.000 1.087 110 R HN 0.219 nan 8.270 nan 0.000 0.515 111 K N -0.343 120.038 120.400 -0.031 0.000 2.166 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.245 111 K C 0.087 176.675 176.600 -0.020 0.000 0.967 111 K CA -0.509 55.761 56.287 -0.027 0.000 0.863 111 K CB 1.652 34.138 32.500 -0.023 0.000 1.107 111 K HN 0.019 nan 8.250 nan 0.000 0.436 112 G N 4.224 113.013 108.800 -0.018 0.000 2.764 112 G HA2 0.056 4.016 3.960 -0.000 0.000 0.278 112 G HA3 0.056 4.016 3.960 -0.000 0.000 0.278 112 G C -2.036 172.857 174.900 -0.011 0.000 0.686 112 G CA -0.528 44.564 45.100 -0.013 0.000 2.105 112 G HN 0.508 nan 8.290 nan 0.000 0.562 113 P HA -0.202 nan 4.420 nan 0.000 0.023 113 P C 0.150 177.446 177.300 -0.006 0.000 0.780 113 P CA 0.629 63.725 63.100 -0.006 0.000 1.034 113 P CB -0.354 31.343 31.700 -0.006 0.000 1.898 114 R N 2.265 122.762 120.500 -0.005 0.000 2.585 114 R HA 0.065 4.405 4.340 -0.000 0.000 0.275 114 R C 0.910 177.207 176.300 -0.005 0.000 1.018 114 R CA 0.370 56.467 56.100 -0.005 0.000 1.072 114 R CB 0.389 30.687 30.300 -0.004 0.000 0.953 114 R HN 0.375 nan 8.270 nan 0.000 0.419 115 K N 2.654 123.051 120.400 -0.005 0.000 2.459 115 K HA 0.129 4.449 4.320 -0.000 0.000 0.218 115 K C -0.173 176.425 176.600 -0.004 0.000 1.067 115 K CA -0.245 56.039 56.287 -0.005 0.000 1.045 115 K CB 1.100 33.596 32.500 -0.005 0.000 1.623 115 K HN 0.554 nan 8.250 nan 0.000 0.509 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658