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 1mh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE NTWQFKNMIS cTVPSXRSWW DFADYGcYcG RGGSGTPSDD LDRccQTHDN DATA SEQUENCE cYNEAEKISG cNPRFRTYSY AcTAGTLTcT GRNNAcAASV cDcDRNAAIc DATA SEQUENCE FAGAPYNDSN YNIDLQARcN 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.480 175.510 -0.050 0.000 1.280 1 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 1 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 2 T N 0.718 115.235 114.554 -0.061 0.000 2.803 2 T HA -0.161 4.185 4.350 -0.007 0.000 0.269 2 T C 1.255 175.938 174.700 -0.029 0.000 1.052 2 T CA 1.297 63.400 62.100 0.004 0.000 1.136 2 T CB -0.195 68.621 68.868 -0.088 0.000 0.864 2 T HN 0.602 nan 8.240 nan 0.000 0.467 3 W N 1.771 122.943 121.300 -0.212 0.000 2.381 3 W HA -0.054 4.602 4.660 -0.007 0.000 0.301 3 W C 2.425 178.840 176.519 -0.172 0.000 1.205 3 W CA 0.828 58.024 57.345 -0.249 0.000 1.285 3 W CB -0.283 29.055 29.460 -0.203 0.000 1.133 3 W HN 0.276 nan 8.180 nan 0.000 0.521 4 Q N -1.157 118.687 119.800 0.073 0.000 2.170 4 Q HA -0.239 4.097 4.340 -0.007 0.000 0.203 4 Q C 2.114 178.096 176.000 -0.030 0.000 0.976 4 Q CA 1.466 57.275 55.803 0.011 0.000 0.858 4 Q CB -0.731 27.870 28.738 -0.229 0.000 0.907 4 Q HN 0.275 nan 8.270 nan 0.000 0.433 5 F N 1.823 121.673 119.950 -0.168 0.000 2.234 5 F HA -0.098 4.424 4.527 -0.008 0.000 0.299 5 F C 1.555 177.180 175.800 -0.292 0.000 1.087 5 F CA 1.190 59.083 58.000 -0.178 0.000 1.340 5 F CB 0.027 38.976 39.000 -0.085 0.000 1.031 5 F HN -0.127 nan 8.300 nan 0.000 0.500 6 K N -0.180 119.921 120.400 -0.498 0.000 2.103 6 K HA -0.124 4.192 4.320 -0.007 0.000 0.204 6 K C 1.805 178.112 176.600 -0.488 0.000 1.052 6 K CA 1.203 57.080 56.287 -0.683 0.000 0.945 6 K CB -0.244 31.598 32.500 -1.097 0.000 0.722 6 K HN 0.229 nan 8.250 nan 0.000 0.443 7 N N 0.964 119.390 118.700 -0.456 0.000 2.188 7 N HA -0.082 4.654 4.740 -0.007 0.000 0.184 7 N C 1.803 177.254 175.510 -0.099 0.000 1.018 7 N CA 1.192 54.093 53.050 -0.249 0.000 0.858 7 N CB -0.050 38.381 38.487 -0.093 0.000 0.989 7 N HN 0.209 nan 8.380 nan 0.000 0.426 8 M N 0.573 120.103 119.600 -0.117 0.000 2.086 8 M HA -0.090 4.386 4.480 -0.007 0.000 0.261 8 M C 2.083 178.302 176.300 -0.135 0.000 1.067 8 M CA 1.313 56.560 55.300 -0.090 0.000 1.116 8 M CB -0.400 32.130 32.600 -0.116 0.000 1.348 8 M HN 0.038 nan 8.290 nan 0.000 0.407 9 I N -0.367 120.047 120.570 -0.259 0.000 2.248 9 I HA -0.292 3.873 4.170 -0.007 0.000 0.248 9 I C 2.342 178.393 176.117 -0.111 0.000 1.107 9 I CA 1.160 62.307 61.300 -0.254 0.000 1.373 9 I CB -0.356 37.418 38.000 -0.377 0.000 1.055 9 I HN 0.242 nan 8.210 nan 0.000 0.418 10 S N -0.580 115.067 115.700 -0.090 0.000 2.414 10 S HA -0.166 4.300 4.470 -0.007 0.000 0.227 10 S C 2.047 176.639 174.600 -0.013 0.000 1.022 10 S CA 1.001 59.182 58.200 -0.031 0.000 0.958 10 S CB -0.381 62.798 63.200 -0.035 0.000 0.797 10 S HN 0.622 nan 8.310 nan 0.000 0.493 11 c N 2.395 120.988 118.600 -0.011 0.000 2.448 11 c HA 0.007 4.573 4.570 -0.007 0.000 0.280 11 c C 2.720 176.816 174.090 0.010 0.000 1.398 11 c CA 1.503 57.843 56.329 0.018 0.000 1.774 11 c CB -1.450 41.096 42.510 0.059 0.000 1.888 11 c HN 0.769 nan 8.230 nan 0.000 0.519 12 T N -3.295 111.254 114.554 -0.008 0.000 2.978 12 T HA 0.239 4.584 4.350 -0.007 0.000 0.248 12 T C 0.356 175.062 174.700 0.010 0.000 1.018 12 T CA 0.379 62.477 62.100 -0.002 0.000 1.026 12 T CB 0.067 68.924 68.868 -0.018 0.000 1.032 12 T HN 0.128 nan 8.240 nan 0.000 0.485 13 V N 3.315 123.236 119.914 0.011 0.000 2.383 13 V HA 0.360 4.476 4.120 -0.007 0.000 0.261 13 V C -2.229 173.881 176.094 0.026 0.000 0.987 13 V CA -1.483 60.838 62.300 0.034 0.000 0.853 13 V CB 1.244 33.117 31.823 0.084 0.000 1.095 13 V HN 0.139 nan 8.190 nan 0.000 0.461 14 P HA -0.048 nan 4.420 nan 0.000 0.223 14 P C 1.039 178.339 177.300 -0.000 0.000 1.151 14 P CA 0.816 63.922 63.100 0.009 0.000 0.787 14 P CB 0.194 31.899 31.700 0.008 0.000 0.788 18 S N -0.527 115.158 115.700 -0.025 0.000 2.648 18 S HA 0.352 4.817 4.470 -0.007 0.000 0.305 18 S C 0.196 174.852 174.600 0.094 0.000 1.094 18 S CA -0.697 57.522 58.200 0.033 0.000 0.983 18 S CB 0.605 63.784 63.200 -0.035 0.000 1.101 18 S HN 0.674 nan 8.310 nan 0.000 0.514 19 W N 1.744 123.024 121.300 -0.034 0.000 2.421 19 W HA 0.006 4.662 4.660 -0.007 0.000 0.270 19 W C 0.923 177.476 176.519 0.058 0.000 1.233 19 W CA 0.723 58.057 57.345 -0.018 0.000 1.226 19 W CB -0.677 28.577 29.460 -0.343 0.000 1.121 19 W HN 0.739 nan 8.180 nan 0.000 0.579 20 W N 1.651 122.445 121.300 -0.842 0.000 2.331 20 W HA -0.177 4.478 4.660 -0.008 0.000 0.291 20 W C 1.706 178.124 176.519 -0.169 0.000 1.214 20 W CA 1.654 58.636 57.345 -0.604 0.000 1.228 20 W CB -0.661 28.411 29.460 -0.647 0.000 1.135 20 W HN -0.069 nan 8.180 nan 0.000 0.537 21 D N -1.041 119.298 120.400 -0.102 0.000 2.263 21 D HA -0.145 4.491 4.640 -0.007 0.000 0.208 21 D C 1.287 177.453 176.300 -0.223 0.000 0.971 21 D CA 1.204 54.990 54.000 -0.357 0.000 0.867 21 D CB -0.485 39.764 40.800 -0.918 0.000 0.929 21 D HN 0.161 nan 8.370 nan 0.000 0.492 22 F N -0.476 119.549 119.950 0.124 0.000 2.678 22 F HA 0.416 4.939 4.527 -0.007 0.000 0.305 22 F C 2.072 178.000 175.800 0.213 0.000 1.090 22 F CA -0.303 57.752 58.000 0.092 0.000 1.272 22 F CB 0.043 38.974 39.000 -0.115 0.000 1.060 22 F HN -0.109 nan 8.300 nan 0.000 0.576 23 A N -1.023 122.027 122.820 0.383 0.000 2.014 23 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 23 A C 0.627 178.386 177.584 0.291 0.000 1.163 23 A CA 1.513 53.760 52.037 0.350 0.000 0.652 23 A CB -0.145 19.063 19.000 0.347 0.000 0.808 23 A HN 0.178 nan 8.150 nan 0.000 0.449 24 D N -1.937 118.626 120.400 0.272 0.000 2.586 24 D HA 0.341 4.977 4.640 -0.007 0.000 0.254 24 D C -1.902 174.424 176.300 0.044 0.000 1.248 24 D CA -0.229 53.804 54.000 0.055 0.000 0.843 24 D CB 0.123 40.816 40.800 -0.179 0.000 1.332 24 D HN 0.176 nan 8.370 nan 0.000 0.523 25 Y N 1.412 121.741 120.300 0.049 0.000 2.421 25 Y HA 0.502 5.050 4.550 -0.004 0.000 0.339 25 Y C 0.627 176.547 175.900 0.033 0.000 0.996 25 Y CA 0.476 58.604 58.100 0.047 0.000 1.046 25 Y CB 1.455 39.971 38.460 0.095 0.000 1.226 25 Y HN 0.447 nan 8.280 nan 0.000 0.445 26 G N 2.592 111.286 108.800 -0.176 0.000 2.575 26 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.267 26 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.267 26 G C 0.652 175.573 174.900 0.035 0.000 1.264 26 G CA 0.029 45.114 45.100 -0.025 0.000 0.935 26 G HN 0.947 nan 8.290 nan 0.000 0.568 27 c N -1.634 117.027 118.600 0.102 0.000 2.611 27 c HA 0.388 4.954 4.570 -0.007 0.000 0.282 27 c C 2.117 176.109 174.090 -0.163 0.000 1.321 27 c CA 1.371 57.685 56.329 -0.025 0.000 1.747 27 c CB -0.934 41.565 42.510 -0.019 0.000 2.124 27 c HN 0.514 nan 8.230 nan 0.000 0.531 28 Y N -0.470 119.899 120.300 0.116 0.000 2.498 28 Y HA 0.249 4.796 4.550 -0.004 0.000 0.259 28 Y C 1.752 177.758 175.900 0.177 0.000 1.086 28 Y CA -0.405 57.774 58.100 0.132 0.000 1.287 28 Y CB -0.491 38.043 38.460 0.123 0.000 1.146 28 Y HN 0.181 nan 8.280 nan 0.000 0.523 29 c N 0.437 119.239 118.600 0.338 0.000 2.649 29 c HA 0.496 5.062 4.570 -0.007 0.000 0.377 29 c C 1.810 176.065 174.090 0.274 0.000 1.321 29 c CA 0.837 57.367 56.329 0.334 0.000 2.368 29 c CB 0.189 42.910 42.510 0.350 0.000 2.597 29 c HN 0.914 nan 8.230 nan 0.000 0.678 30 G N 1.138 110.117 108.800 0.298 0.000 4.794 30 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.275 30 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.275 30 G C 0.563 175.604 174.900 0.235 0.000 1.648 30 G CA 0.714 45.965 45.100 0.251 0.000 1.154 30 G HN 0.790 nan 8.290 nan 0.000 0.680 31 R N -0.501 120.110 120.500 0.184 0.000 4.561 31 R HA 0.409 4.745 4.340 -0.007 0.000 0.099 31 R C 1.197 177.572 176.300 0.126 0.000 0.984 31 R CA 0.574 56.775 56.100 0.169 0.000 0.730 31 R CB -0.534 29.852 30.300 0.143 0.000 0.928 31 R HN 1.129 nan 8.270 nan 0.000 0.373 32 G N 0.996 109.839 108.800 0.072 0.000 2.361 32 G HA2 0.428 4.384 3.960 -0.007 0.000 0.260 32 G HA3 0.428 4.384 3.960 -0.007 0.000 0.260 32 G C -0.110 174.733 174.900 -0.096 0.000 1.261 32 G CA 0.285 45.396 45.100 0.018 0.000 0.897 32 G HN 0.441 nan 8.290 nan 0.000 0.499 33 G N 0.150 108.845 108.800 -0.175 0.000 2.461 33 G HA2 0.730 4.686 3.960 -0.007 0.000 0.329 33 G HA3 0.730 4.686 3.960 -0.007 0.000 0.329 33 G C -0.290 174.210 174.900 -0.668 0.000 1.170 33 G CA 0.120 44.757 45.100 -0.772 0.000 0.935 33 G HN 1.626 nan 8.290 nan 0.000 0.492 34 S N -1.350 113.744 115.700 -1.011 0.000 2.606 34 S HA 0.687 5.153 4.470 -0.007 0.000 0.290 34 S C 0.099 174.619 174.600 -0.133 0.000 1.103 34 S CA 0.346 58.360 58.200 -0.310 0.000 0.870 34 S CB 1.006 64.102 63.200 -0.175 0.000 1.077 34 S HN 2.733 nan 8.310 nan 0.000 0.448 35 G N 1.648 110.506 108.800 0.097 0.000 2.584 35 G HA2 0.003 3.959 3.960 -0.007 0.000 0.229 35 G HA3 0.003 3.959 3.960 -0.007 0.000 0.229 35 G C -0.287 174.775 174.900 0.271 0.000 1.320 35 G CA -0.239 44.946 45.100 0.141 0.000 0.891 35 G HN 1.684 nan 8.290 nan 0.000 0.573 36 T N 2.926 117.591 114.554 0.185 0.000 2.771 36 T HA 0.509 4.854 4.350 -0.007 0.000 0.291 36 T C -0.920 173.901 174.700 0.203 0.000 0.954 36 T CA -0.177 62.017 62.100 0.156 0.000 1.045 36 T CB 1.618 70.534 68.868 0.081 0.000 0.917 36 T HN 0.395 nan 8.240 nan 0.000 0.484 37 P HA -0.278 nan 4.420 nan 0.000 0.219 37 P C 1.297 178.689 177.300 0.153 0.000 1.151 37 P CA 1.811 64.998 63.100 0.145 0.000 0.850 37 P CB 0.090 31.786 31.700 -0.005 0.000 0.784 38 S N -2.872 112.886 115.700 0.097 0.000 2.675 38 S HA -0.269 4.196 4.470 -0.007 0.000 0.258 38 S C 0.095 174.734 174.600 0.064 0.000 1.282 38 S CA 1.811 60.049 58.200 0.064 0.000 1.471 38 S CB -2.001 61.229 63.200 0.049 0.000 1.848 38 S HN 0.445 nan 8.310 nan 0.000 0.655 39 D N -1.166 119.291 120.400 0.094 0.000 2.720 39 D HA 0.389 5.025 4.640 -0.007 0.000 0.239 39 D C 0.071 176.431 176.300 0.099 0.000 1.218 39 D CA 0.066 54.129 54.000 0.105 0.000 0.748 39 D CB 0.523 41.428 40.800 0.176 0.000 1.387 39 D HN -0.042 nan 8.370 nan 0.000 0.438 40 D N 0.700 121.146 120.400 0.078 0.000 2.097 40 D HA -0.124 4.511 4.640 -0.007 0.000 0.195 40 D C 1.890 178.238 176.300 0.080 0.000 0.989 40 D CA 0.836 54.875 54.000 0.065 0.000 0.827 40 D CB 0.198 41.030 40.800 0.054 0.000 0.966 40 D HN 0.300 nan 8.370 nan 0.000 0.456 41 L N 1.514 122.781 121.223 0.074 0.000 2.012 41 L HA -0.177 4.159 4.340 -0.007 0.000 0.210 41 L C 1.747 178.656 176.870 0.065 0.000 1.073 41 L CA 1.923 56.775 54.840 0.019 0.000 0.748 41 L CB -0.784 41.192 42.059 -0.138 0.000 0.891 41 L HN -0.145 nan 8.230 nan 0.000 0.431 42 D N -0.647 119.848 120.400 0.159 0.000 2.144 42 D HA -0.213 4.423 4.640 -0.007 0.000 0.200 42 D C 2.332 178.732 176.300 0.167 0.000 0.978 42 D CA 0.788 54.930 54.000 0.236 0.000 0.833 42 D CB -0.107 40.880 40.800 0.312 0.000 0.961 42 D HN 0.313 nan 8.370 nan 0.000 0.470 43 R N -0.156 120.403 120.500 0.097 0.000 2.127 43 R HA -0.129 4.207 4.340 -0.007 0.000 0.238 43 R C 2.259 178.587 176.300 0.047 0.000 1.134 43 R CA 1.198 57.309 56.100 0.019 0.000 0.975 43 R CB -0.470 29.839 30.300 0.014 0.000 0.865 43 R HN 0.276 nan 8.270 nan 0.000 0.447 44 c N -0.497 118.179 118.600 0.126 0.000 2.432 44 c HA -0.138 4.428 4.570 -0.007 0.000 0.277 44 c C 2.926 177.154 174.090 0.230 0.000 1.249 44 c CA 0.504 56.945 56.329 0.187 0.000 1.725 44 c CB -0.983 41.739 42.510 0.353 0.000 2.028 44 c HN 0.649 nan 8.230 nan 0.000 0.477 45 c N -0.015 118.773 118.600 0.313 0.000 2.425 45 c HA -0.162 4.404 4.570 -0.007 0.000 0.277 45 c C 2.787 177.023 174.090 0.242 0.000 1.280 45 c CA 1.340 57.875 56.329 0.343 0.000 1.744 45 c CB -1.616 41.122 42.510 0.380 0.000 1.989 45 c HN 0.708 nan 8.230 nan 0.000 0.491 46 Q N 0.514 120.383 119.800 0.116 0.000 2.084 46 Q HA -0.198 4.138 4.340 -0.007 0.000 0.202 46 Q C 2.008 177.986 176.000 -0.036 0.000 0.978 46 Q CA 2.126 57.885 55.803 -0.075 0.000 0.844 46 Q CB -0.231 28.172 28.738 -0.558 0.000 0.898 46 Q HN 0.608 nan 8.270 nan 0.000 0.426 47 T N 0.228 114.769 114.554 -0.021 0.000 2.788 47 T HA -0.187 4.159 4.350 -0.007 0.000 0.268 47 T C 1.525 176.203 174.700 -0.036 0.000 1.044 47 T CA 1.300 63.382 62.100 -0.030 0.000 1.139 47 T CB -0.433 68.424 68.868 -0.019 0.000 0.867 47 T HN 0.469 nan 8.240 nan 0.000 0.454 48 H N 0.745 119.732 119.070 -0.138 0.000 2.422 48 H HA -0.120 4.432 4.556 -0.007 0.000 0.298 48 H C 1.629 176.737 175.328 -0.366 0.000 1.098 48 H CA 1.534 57.398 56.048 -0.307 0.000 1.315 48 H CB 0.126 29.700 29.762 -0.312 0.000 1.382 48 H HN 0.289 nan 8.280 nan 0.000 0.523 49 D N 0.006 120.317 120.400 -0.149 0.000 2.103 49 D HA -0.123 4.513 4.640 -0.007 0.000 0.199 49 D C 2.055 178.317 176.300 -0.064 0.000 0.978 49 D CA 0.553 54.492 54.000 -0.101 0.000 0.829 49 D CB -0.390 40.465 40.800 0.093 0.000 0.981 49 D HN 0.336 nan 8.370 nan 0.000 0.464 50 N N 0.185 118.861 118.700 -0.040 0.000 2.137 50 N HA -0.165 4.571 4.740 -0.007 0.000 0.190 50 N C 1.928 177.415 175.510 -0.038 0.000 1.017 50 N CA 0.626 53.663 53.050 -0.023 0.000 0.859 50 N CB -0.596 37.873 38.487 -0.029 0.000 1.002 50 N HN 0.231 nan 8.380 nan 0.000 0.428 51 c N 0.542 119.083 118.600 -0.099 0.000 2.429 51 c HA -0.124 4.441 4.570 -0.007 0.000 0.277 51 c C 2.521 176.618 174.090 0.012 0.000 1.262 51 c CA 0.340 56.614 56.329 -0.091 0.000 1.733 51 c CB -1.386 41.011 42.510 -0.188 0.000 2.010 51 c HN 0.379 nan 8.230 nan 0.000 0.483 52 Y N 1.684 121.851 120.300 -0.221 0.000 2.200 52 Y HA -0.057 4.489 4.550 -0.007 0.000 0.290 52 Y C 2.525 178.367 175.900 -0.097 0.000 1.137 52 Y CA 1.294 59.281 58.100 -0.189 0.000 1.163 52 Y CB -1.133 37.193 38.460 -0.223 0.000 0.988 52 Y HN 0.441 nan 8.280 nan 0.000 0.518 53 N N 0.310 119.070 118.700 0.100 0.000 2.149 53 N HA -0.159 4.577 4.740 -0.007 0.000 0.188 53 N C 1.696 177.223 175.510 0.028 0.000 1.019 53 N CA 1.229 54.312 53.050 0.055 0.000 0.857 53 N CB -0.150 38.364 38.487 0.045 0.000 0.997 53 N HN 0.384 nan 8.380 nan 0.000 0.426 54 E N 1.132 121.344 120.200 0.020 0.000 2.028 54 E HA -0.013 4.333 4.350 -0.007 0.000 0.191 54 E C 1.952 178.551 176.600 -0.001 0.000 0.988 54 E CA 0.744 57.147 56.400 0.005 0.000 0.799 54 E CB -0.431 29.266 29.700 -0.005 0.000 0.755 54 E HN 0.298 nan 8.360 nan 0.000 0.447 55 A N 1.323 124.144 122.820 0.001 0.000 2.076 55 A HA -0.204 4.112 4.320 -0.007 0.000 0.220 55 A C 1.868 179.431 177.584 -0.035 0.000 1.160 55 A CA 1.396 53.420 52.037 -0.022 0.000 0.653 55 A CB -0.473 18.506 19.000 -0.034 0.000 0.801 55 A HN 0.208 nan 8.150 nan 0.000 0.455 56 E N -0.504 119.680 120.200 -0.027 0.000 2.482 56 E HA -0.070 4.276 4.350 -0.007 0.000 0.196 56 E C 1.536 178.127 176.600 -0.015 0.000 1.047 56 E CA 0.410 56.793 56.400 -0.027 0.000 0.869 56 E CB 0.012 29.703 29.700 -0.015 0.000 0.836 56 E HN 0.614 nan 8.360 nan 0.000 0.520 57 K N 0.354 120.748 120.400 -0.010 0.000 2.217 57 K HA 0.028 4.344 4.320 -0.007 0.000 0.202 57 K C 0.752 177.345 176.600 -0.011 0.000 1.051 57 K CA 0.358 56.640 56.287 -0.007 0.000 0.952 57 K CB 0.195 32.692 32.500 -0.005 0.000 0.736 57 K HN 0.105 nan 8.250 nan 0.000 0.453 58 I N 1.831 122.392 120.570 -0.015 0.000 2.648 58 I HA -0.093 4.073 4.170 -0.007 0.000 0.284 58 I C 0.738 176.846 176.117 -0.015 0.000 1.153 58 I CA -0.138 61.153 61.300 -0.015 0.000 1.426 58 I CB 0.847 38.837 38.000 -0.018 0.000 1.381 58 I HN 0.018 nan 8.210 nan 0.000 0.571 59 S N 4.845 120.537 115.700 -0.013 0.000 2.629 59 S HA 0.130 4.596 4.470 -0.007 0.000 0.302 59 S C 1.182 175.773 174.600 -0.016 0.000 1.244 59 S CA 0.593 58.785 58.200 -0.013 0.000 1.098 59 S CB -0.332 62.862 63.200 -0.011 0.000 0.858 59 S HN 1.078 nan 8.310 nan 0.000 0.502 60 G N 3.572 112.362 108.800 -0.018 0.000 2.187 60 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.261 60 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.261 60 G C 0.459 175.346 174.900 -0.022 0.000 1.000 60 G CA 0.262 45.349 45.100 -0.023 0.000 0.718 60 G HN 1.001 nan 8.290 nan 0.000 0.519 61 c N 1.156 119.743 118.600 -0.022 0.000 2.540 61 c HA 0.562 5.128 4.570 -0.007 0.000 0.377 61 c C 0.446 174.516 174.090 -0.034 0.000 1.274 61 c CA -0.951 55.361 56.329 -0.027 0.000 1.718 61 c CB -1.020 41.469 42.510 -0.034 0.000 2.391 61 c HN 0.413 nan 8.230 nan 0.000 0.565 62 N N 7.596 126.287 118.700 -0.014 0.000 2.699 62 N HA 0.291 5.027 4.740 -0.007 0.000 0.232 62 N C -1.834 173.667 175.510 -0.015 0.000 1.027 62 N CA -1.414 51.651 53.050 0.026 0.000 0.920 62 N CB 1.277 39.824 38.487 0.100 0.000 1.148 62 N HN 0.427 nan 8.380 nan 0.000 0.509 63 P HA -0.212 nan 4.420 nan 0.000 0.216 63 P C 1.212 178.308 177.300 -0.340 0.000 1.157 63 P CA 1.311 64.136 63.100 -0.458 0.000 0.880 63 P CB 0.411 31.448 31.700 -1.106 0.000 0.791 64 R N -1.561 118.784 120.500 -0.257 0.000 2.096 64 R HA -0.054 4.282 4.340 -0.007 0.000 0.235 64 R C 1.963 178.032 176.300 -0.386 0.000 1.127 64 R CA 1.393 57.316 56.100 -0.295 0.000 0.968 64 R CB -1.296 28.786 30.300 -0.364 0.000 0.861 64 R HN 0.351 nan 8.270 nan 0.000 0.440 65 F N 0.008 119.917 119.950 -0.068 0.000 2.704 65 F HA 0.245 4.768 4.527 -0.007 0.000 0.304 65 F C 0.981 176.744 175.800 -0.060 0.000 1.094 65 F CA -0.749 57.220 58.000 -0.051 0.000 1.275 65 F CB -0.007 38.968 39.000 -0.042 0.000 1.073 65 F HN -0.241 nan 8.300 nan 0.000 0.586 66 R N 1.440 121.998 120.500 0.096 0.000 2.351 66 R HA 0.186 4.522 4.340 -0.007 0.000 0.318 66 R C -0.538 175.753 176.300 -0.016 0.000 1.055 66 R CA 0.304 56.437 56.100 0.053 0.000 0.968 66 R CB -0.174 30.159 30.300 0.054 0.000 0.974 66 R HN -0.084 nan 8.270 nan 0.000 0.439 67 T N 6.810 121.345 114.554 -0.032 0.000 2.749 67 T HA 0.273 4.619 4.350 -0.007 0.000 0.295 67 T C -0.647 174.027 174.700 -0.042 0.000 0.936 67 T CA -0.045 61.978 62.100 -0.128 0.000 1.060 67 T CB -0.021 68.808 68.868 -0.065 0.000 0.904 67 T HN 0.498 nan 8.240 nan 0.000 0.500 68 Y N 0.638 120.990 120.300 0.087 0.000 2.654 68 Y HA 0.808 5.353 4.550 -0.007 0.000 0.327 68 Y C 0.319 176.311 175.900 0.153 0.000 1.122 68 Y CA -1.967 56.188 58.100 0.091 0.000 1.227 68 Y CB 0.617 39.115 38.460 0.064 0.000 1.370 68 Y HN 0.434 nan 8.280 nan 0.000 0.528 69 S N 1.072 117.030 115.700 0.430 0.000 2.456 69 S HA 0.685 5.151 4.470 -0.007 0.000 0.316 69 S C -1.437 173.399 174.600 0.394 0.000 1.089 69 S CA -0.383 58.003 58.200 0.311 0.000 1.101 69 S CB -0.397 62.897 63.200 0.158 0.000 0.995 69 S HN 0.798 nan 8.310 nan 0.000 0.468 70 Y N 1.690 122.102 120.300 0.187 0.000 2.744 70 Y HA 0.836 5.382 4.550 -0.006 0.000 0.330 70 Y C -1.279 174.677 175.900 0.093 0.000 1.263 70 Y CA -1.189 56.988 58.100 0.128 0.000 1.065 70 Y CB 0.737 39.294 38.460 0.162 0.000 1.306 70 Y HN 0.718 nan 8.280 nan 0.000 0.459 71 A N 0.522 123.290 122.820 -0.086 0.000 2.422 71 A HA 0.640 4.955 4.320 -0.007 0.000 0.302 71 A C -1.708 175.878 177.584 0.003 0.000 1.041 71 A CA -0.399 51.520 52.037 -0.198 0.000 0.708 71 A CB 1.193 20.152 19.000 -0.068 0.000 1.257 71 A HN 1.452 nan 8.150 nan 0.000 0.414 72 c N 2.315 120.887 118.600 -0.046 0.000 2.293 72 c HA 0.816 5.382 4.570 -0.007 0.000 0.323 72 c C -0.245 173.857 174.090 0.019 0.000 1.240 72 c CA 0.030 56.404 56.329 0.075 0.000 1.497 72 c CB -0.654 41.930 42.510 0.123 0.000 2.171 72 c HN 0.778 nan 8.230 nan 0.000 0.465 73 T N 4.864 119.432 114.554 0.024 0.000 2.864 73 T HA 0.619 4.965 4.350 -0.007 0.000 0.299 73 T C 0.369 175.078 174.700 0.016 0.000 1.011 73 T CA 0.555 62.662 62.100 0.011 0.000 0.975 73 T CB 1.266 70.137 68.868 0.005 0.000 0.962 73 T HN 1.941 nan 8.240 nan 0.000 0.448 74 A N 2.261 125.090 122.820 0.014 0.000 2.687 74 A HA 0.077 4.393 4.320 -0.007 0.000 0.299 74 A C 1.714 179.308 177.584 0.017 0.000 1.497 74 A CA 1.325 53.370 52.037 0.014 0.000 0.751 74 A CB -2.000 17.006 19.000 0.010 0.000 1.048 74 A HN 2.397 nan 8.150 nan 0.000 0.464 75 G N -2.623 106.190 108.800 0.022 0.000 2.205 75 G HA2 -0.095 3.860 3.960 -0.007 0.000 0.261 75 G HA3 -0.095 3.860 3.960 -0.007 0.000 0.261 75 G C 0.444 175.358 174.900 0.024 0.000 0.980 75 G CA 0.966 46.079 45.100 0.021 0.000 0.632 75 G HN 1.859 nan 8.290 nan 0.000 0.533 76 T N 1.207 115.778 114.554 0.028 0.000 2.837 76 T HA 0.648 4.994 4.350 -0.007 0.000 0.285 76 T C 0.193 174.924 174.700 0.052 0.000 0.984 76 T CA -0.245 61.872 62.100 0.029 0.000 1.049 76 T CB 1.638 70.519 68.868 0.021 0.000 0.947 76 T HN 0.298 nan 8.240 nan 0.000 0.472 77 L N 2.961 124.216 121.223 0.052 0.000 2.307 77 L HA 0.572 4.908 4.340 -0.007 0.000 0.284 77 L C 0.015 176.931 176.870 0.077 0.000 1.023 77 L CA -0.572 54.326 54.840 0.096 0.000 0.810 77 L CB 1.815 43.907 42.059 0.054 0.000 1.231 77 L HN 0.614 nan 8.230 nan 0.000 0.423 78 T N 1.333 115.961 114.554 0.124 0.000 2.928 78 T HA 0.261 4.607 4.350 -0.007 0.000 0.296 78 T C -0.680 174.088 174.700 0.113 0.000 1.000 78 T CA -0.376 61.771 62.100 0.078 0.000 0.989 78 T CB 1.166 70.066 68.868 0.052 0.000 1.005 78 T HN 0.457 nan 8.240 nan 0.000 0.442 79 c N 4.043 122.673 118.600 0.050 0.000 2.415 79 c HA 0.592 5.158 4.570 -0.007 0.000 0.369 79 c C 1.644 175.764 174.090 0.049 0.000 1.279 79 c CA -0.664 55.693 56.329 0.046 0.000 1.886 79 c CB -0.540 41.934 42.510 -0.060 0.000 2.468 79 c HN 1.021 nan 8.230 nan 0.000 0.553 80 T N 0.944 115.546 114.554 0.079 0.000 2.816 80 T HA 0.388 4.734 4.350 -0.007 0.000 0.282 80 T C 1.324 176.047 174.700 0.038 0.000 0.993 80 T CA 0.157 62.289 62.100 0.053 0.000 0.994 80 T CB 1.139 70.041 68.868 0.057 0.000 1.025 80 T HN 0.764 nan 8.240 nan 0.000 0.529 81 G N 0.350 109.166 108.800 0.027 0.000 2.511 81 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.217 81 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.217 81 G C 1.504 176.419 174.900 0.024 0.000 1.133 81 G CA 0.363 45.475 45.100 0.020 0.000 0.792 81 G HN 0.884 nan 8.290 nan 0.000 0.539 82 R N 0.800 121.319 120.500 0.031 0.000 2.377 82 R HA 0.048 4.384 4.340 -0.007 0.000 0.207 82 R C 0.501 176.825 176.300 0.040 0.000 1.075 82 R CA 0.251 56.370 56.100 0.032 0.000 1.035 82 R CB -0.643 29.677 30.300 0.033 0.000 0.857 82 R HN 0.164 nan 8.270 nan 0.000 0.475 83 N N 1.325 120.053 118.700 0.047 0.000 2.424 83 N HA 0.017 4.753 4.740 -0.007 0.000 0.257 83 N C -0.396 175.133 175.510 0.032 0.000 1.250 83 N CA -0.057 53.025 53.050 0.054 0.000 0.946 83 N CB 0.576 39.101 38.487 0.063 0.000 1.175 83 N HN 0.415 nan 8.380 nan 0.000 0.477 84 N N -0.833 117.886 118.700 0.031 0.000 2.681 84 N HA 0.412 5.148 4.740 -0.007 0.000 0.311 84 N C 0.807 176.324 175.510 0.011 0.000 1.303 84 N CA -0.426 52.634 53.050 0.018 0.000 0.926 84 N CB -0.327 38.170 38.487 0.016 0.000 1.136 84 N HN 0.367 nan 8.380 nan 0.000 0.592 85 A N -0.494 122.328 122.820 0.004 0.000 1.873 85 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 85 A C 2.479 180.060 177.584 -0.006 0.000 1.193 85 A CA 2.069 54.104 52.037 -0.003 0.000 0.629 85 A CB -1.513 17.484 19.000 -0.005 0.000 0.826 85 A HN 0.779 nan 8.150 nan 0.000 0.447 86 c N -0.946 117.653 118.600 -0.001 0.000 2.473 86 c HA 0.148 4.714 4.570 -0.007 0.000 0.279 86 c C 3.188 177.283 174.090 0.008 0.000 1.250 86 c CA 1.372 57.698 56.329 -0.004 0.000 1.713 86 c CB -1.363 41.147 42.510 -0.001 0.000 2.066 86 c HN 0.711 nan 8.230 nan 0.000 0.474 87 A N 0.525 123.369 122.820 0.039 0.000 1.940 87 A HA 0.034 4.350 4.320 -0.007 0.000 0.219 87 A C 2.468 180.070 177.584 0.030 0.000 1.176 87 A CA 2.517 54.609 52.037 0.091 0.000 0.631 87 A CB -1.188 17.887 19.000 0.124 0.000 0.814 87 A HN 0.944 nan 8.150 nan 0.000 0.446 88 A N -0.640 122.180 122.820 -0.001 0.000 1.902 88 A HA -0.049 4.267 4.320 -0.007 0.000 0.217 88 A C 2.461 179.999 177.584 -0.077 0.000 1.181 88 A CA 2.057 54.070 52.037 -0.040 0.000 0.623 88 A CB -0.848 18.140 19.000 -0.022 0.000 0.818 88 A HN 0.471 nan 8.150 nan 0.000 0.443 89 S N -0.364 115.303 115.700 -0.056 0.000 2.356 89 S HA -0.125 4.341 4.470 -0.007 0.000 0.223 89 S C 1.906 176.457 174.600 -0.082 0.000 1.032 89 S CA 1.444 59.608 58.200 -0.061 0.000 1.005 89 S CB -0.547 62.629 63.200 -0.040 0.000 0.867 89 S HN 0.325 nan 8.310 nan 0.000 0.449 90 V N 0.929 120.797 119.914 -0.077 0.000 2.343 90 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 90 V C 2.561 178.520 176.094 -0.225 0.000 1.051 90 V CA 1.654 63.912 62.300 -0.071 0.000 1.036 90 V CB -0.812 30.999 31.823 -0.020 0.000 0.654 90 V HN 0.726 nan 8.190 nan 0.000 0.451 91 c N 0.348 118.666 118.600 -0.470 0.000 2.413 91 c HA -0.197 4.368 4.570 -0.007 0.000 0.277 91 c C 2.569 176.353 174.090 -0.510 0.000 1.265 91 c CA 1.705 57.452 56.329 -0.970 0.000 1.752 91 c CB -1.056 40.949 42.510 -0.843 0.000 1.998 91 c HN 0.723 nan 8.230 nan 0.000 0.489 92 D N -0.666 119.561 120.400 -0.288 0.000 2.117 92 D HA -0.102 4.534 4.640 -0.007 0.000 0.198 92 D C 2.196 178.390 176.300 -0.177 0.000 0.982 92 D CA 1.637 55.521 54.000 -0.193 0.000 0.828 92 D CB -0.241 40.483 40.800 -0.126 0.000 0.967 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 c N 0.581 119.087 118.600 -0.158 0.000 2.413 93 c HA -0.127 4.438 4.570 -0.007 0.000 0.278 93 c C 2.270 176.258 174.090 -0.170 0.000 1.224 93 c CA 0.810 57.049 56.329 -0.151 0.000 1.732 93 c CB -0.894 41.523 42.510 -0.156 0.000 2.050 93 c HN 0.446 nan 8.230 nan 0.000 0.463 94 D N 0.010 120.274 120.400 -0.227 0.000 2.104 94 D HA -0.148 4.487 4.640 -0.007 0.000 0.194 94 D C 2.277 178.425 176.300 -0.255 0.000 0.994 94 D CA 1.096 54.874 54.000 -0.370 0.000 0.830 94 D CB -0.595 40.037 40.800 -0.280 0.000 0.959 94 D HN 0.503 nan 8.370 nan 0.000 0.452 95 R N 0.669 121.020 120.500 -0.248 0.000 2.083 95 R HA -0.149 4.187 4.340 -0.007 0.000 0.237 95 R C 1.776 177.974 176.300 -0.169 0.000 1.137 95 R CA 1.343 57.326 56.100 -0.194 0.000 0.951 95 R CB -0.019 30.174 30.300 -0.179 0.000 0.851 95 R HN 0.063 nan 8.270 nan 0.000 0.434 96 N N 0.304 118.905 118.700 -0.165 0.000 2.244 96 N HA -0.107 4.629 4.740 -0.007 0.000 0.183 96 N C 1.487 176.878 175.510 -0.198 0.000 1.016 96 N CA 1.350 54.315 53.050 -0.142 0.000 0.866 96 N CB -0.254 38.167 38.487 -0.111 0.000 0.980 96 N HN 0.344 nan 8.380 nan 0.000 0.430 97 A N 0.900 123.535 122.820 -0.308 0.000 1.873 97 A HA 0.063 4.379 4.320 -0.007 0.000 0.215 97 A C 2.348 179.448 177.584 -0.806 0.000 1.186 97 A CA 1.770 53.452 52.037 -0.591 0.000 0.616 97 A CB -0.873 17.601 19.000 -0.877 0.000 0.823 97 A HN 0.280 nan 8.150 nan 0.000 0.442 98 A N -0.006 122.492 122.820 -0.537 0.000 1.940 98 A HA -0.125 4.191 4.320 -0.007 0.000 0.219 98 A C 2.107 179.581 177.584 -0.185 0.000 1.176 98 A CA 1.646 53.449 52.037 -0.391 0.000 0.631 98 A CB -0.632 18.240 19.000 -0.213 0.000 0.814 98 A HN 0.526 nan 8.150 nan 0.000 0.446 99 I N -1.337 119.147 120.570 -0.142 0.000 2.286 99 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 99 I C 2.626 178.739 176.117 -0.006 0.000 1.104 99 I CA 1.055 62.321 61.300 -0.056 0.000 1.397 99 I CB -0.494 37.475 38.000 -0.053 0.000 1.072 99 I HN 0.502 nan 8.210 nan 0.000 0.417 100 c N 0.762 119.351 118.600 -0.019 0.000 2.422 100 c HA -0.184 4.381 4.570 -0.007 0.000 0.279 100 c C 2.806 177.036 174.090 0.234 0.000 1.305 100 c CA 0.602 56.977 56.329 0.077 0.000 1.757 100 c CB -1.046 41.499 42.510 0.059 0.000 1.962 100 c HN 0.390 nan 8.230 nan 0.000 0.499 101 F N 1.635 121.529 119.950 -0.094 0.000 2.084 101 F HA 0.055 4.578 4.527 -0.006 0.000 0.296 101 F C 2.623 178.405 175.800 -0.031 0.000 1.111 101 F CA 1.288 59.218 58.000 -0.118 0.000 1.224 101 F CB -1.622 37.150 39.000 -0.380 0.000 0.991 101 F HN 0.238 nan 8.300 nan 0.000 0.471 102 A N -0.356 122.559 122.820 0.158 0.000 2.172 102 A HA 0.074 4.389 4.320 -0.007 0.000 0.216 102 A C 2.400 180.031 177.584 0.078 0.000 1.154 102 A CA 1.482 53.576 52.037 0.094 0.000 0.701 102 A CB -1.312 17.718 19.000 0.050 0.000 0.789 102 A HN 0.409 nan 8.150 nan 0.000 0.465 103 G N -1.350 107.501 108.800 0.085 0.000 2.719 103 G HA2 0.428 4.383 3.960 -0.007 0.000 0.211 103 G HA3 0.428 4.383 3.960 -0.007 0.000 0.211 103 G C 0.597 175.539 174.900 0.070 0.000 1.140 103 G CA 0.669 45.808 45.100 0.065 0.000 0.790 103 G HN 0.737 nan 8.290 nan 0.000 0.529 104 A N 0.746 123.619 122.820 0.090 0.000 2.303 104 A HA 0.742 5.058 4.320 -0.007 0.000 0.317 104 A C -2.529 175.103 177.584 0.080 0.000 1.149 104 A CA -1.232 50.851 52.037 0.077 0.000 0.822 104 A CB 0.827 19.873 19.000 0.077 0.000 1.131 104 A HN 0.111 nan 8.150 nan 0.000 0.493 105 P HA 0.214 nan 4.420 nan 0.000 0.275 105 P C -1.239 176.120 177.300 0.099 0.000 1.227 105 P CA 0.108 63.258 63.100 0.083 0.000 0.781 105 P CB 0.239 31.976 31.700 0.062 0.000 0.906 106 Y N 2.866 123.155 120.300 -0.017 0.000 2.454 106 Y HA 0.238 4.785 4.550 -0.006 0.000 0.345 106 Y C 0.305 176.243 175.900 0.064 0.000 0.970 106 Y CA -0.547 57.528 58.100 -0.041 0.000 1.204 106 Y CB 0.196 38.576 38.460 -0.134 0.000 1.122 106 Y HN 0.268 nan 8.280 nan 0.000 0.514 107 N N 4.878 123.485 118.700 -0.155 0.000 2.439 107 N HA 0.015 4.751 4.740 -0.007 0.000 0.243 107 N C 0.147 175.494 175.510 -0.271 0.000 1.088 107 N CA 0.211 53.191 53.050 -0.118 0.000 0.940 107 N CB 0.772 39.230 38.487 -0.049 0.000 1.180 107 N HN 0.809 nan 8.380 nan 0.000 0.505 108 D N 1.051 121.363 120.400 -0.146 0.000 2.190 108 D HA -0.117 4.519 4.640 -0.007 0.000 0.200 108 D C 1.174 177.420 176.300 -0.091 0.000 0.992 108 D CA 1.381 55.336 54.000 -0.075 0.000 0.854 108 D CB 0.271 41.095 40.800 0.039 0.000 0.936 108 D HN 0.426 nan 8.370 nan 0.000 0.462 109 S N -0.115 115.518 115.700 -0.111 0.000 2.603 109 S HA -0.028 4.438 4.470 -0.007 0.000 0.229 109 S C 1.078 175.561 174.600 -0.195 0.000 0.972 109 S CA 0.348 58.482 58.200 -0.110 0.000 0.935 109 S CB -0.043 63.106 63.200 -0.085 0.000 0.769 109 S HN 0.257 nan 8.310 nan 0.000 0.536 110 N N -0.000 118.486 118.700 -0.356 0.000 2.236 110 N HA 0.171 4.907 4.740 -0.007 0.000 0.196 110 N C -0.346 174.740 175.510 -0.708 0.000 1.114 110 N CA -0.087 52.593 53.050 -0.618 0.000 0.859 110 N CB 0.110 38.023 38.487 -0.956 0.000 0.982 110 N HN 0.357 nan 8.380 nan 0.000 0.493 111 Y N 1.687 121.676 120.300 -0.518 0.000 2.319 111 Y HA 0.209 4.756 4.550 -0.004 0.000 0.328 111 Y C 0.275 176.077 175.900 -0.163 0.000 1.133 111 Y CA -0.675 57.271 58.100 -0.256 0.000 1.265 111 Y CB 0.206 38.634 38.460 -0.055 0.000 1.218 111 Y HN 0.088 nan 8.280 nan 0.000 0.508 112 N N 3.334 121.673 118.700 -0.601 0.000 2.681 112 N HA -0.219 4.517 4.740 -0.007 0.000 0.259 112 N C -1.085 174.289 175.510 -0.227 0.000 1.066 112 N CA 1.161 53.961 53.050 -0.417 0.000 0.717 112 N CB -1.076 37.193 38.487 -0.364 0.000 0.885 112 N HN 0.676 nan 8.380 nan 0.000 0.547 113 I N -3.773 116.678 120.570 -0.199 0.000 2.924 113 I HA 0.538 4.704 4.170 -0.007 0.000 0.316 113 I C 0.449 176.501 176.117 -0.108 0.000 1.014 113 I CA -0.919 60.295 61.300 -0.143 0.000 1.106 113 I CB 1.178 39.090 38.000 -0.146 0.000 1.311 113 I HN -0.049 nan 8.210 nan 0.000 0.502 114 D N 2.521 122.872 120.400 -0.082 0.000 2.402 114 D HA 0.240 4.876 4.640 -0.007 0.000 0.235 114 D C 1.044 177.309 176.300 -0.058 0.000 1.226 114 D CA -0.074 53.887 54.000 -0.064 0.000 0.918 114 D CB 0.442 41.212 40.800 -0.050 0.000 1.043 114 D HN 0.581 nan 8.370 nan 0.000 0.506 115 L N 2.594 123.780 121.223 -0.061 0.000 2.129 115 L HA -0.233 4.103 4.340 -0.007 0.000 0.212 115 L C 2.325 179.169 176.870 -0.044 0.000 1.087 115 L CA 1.118 55.924 54.840 -0.057 0.000 0.757 115 L CB -0.343 41.680 42.059 -0.059 0.000 0.896 115 L HN 0.563 nan 8.230 nan 0.000 0.434 116 Q N 0.221 119.999 119.800 -0.037 0.000 2.050 116 Q HA -0.120 4.216 4.340 -0.007 0.000 0.202 116 Q C 1.291 177.276 176.000 -0.025 0.000 0.980 116 Q CA 1.591 57.377 55.803 -0.028 0.000 0.840 116 Q CB 0.025 28.748 28.738 -0.024 0.000 0.898 116 Q HN 0.506 nan 8.270 nan 0.000 0.424 117 A N -0.259 122.544 122.820 -0.028 0.000 3.264 117 A HA 0.342 4.658 4.320 -0.007 0.000 0.299 117 A C 0.361 177.928 177.584 -0.027 0.000 1.272 117 A CA -0.375 51.648 52.037 -0.024 0.000 1.030 117 A CB 0.338 19.323 19.000 -0.024 0.000 1.102 117 A HN 0.196 nan 8.150 nan 0.000 0.615 118 R N -1.831 118.653 120.500 -0.026 0.000 2.073 118 R HA 0.035 4.371 4.340 -0.007 0.000 0.091 118 R C 0.063 176.354 176.300 -0.015 0.000 0.842 118 R CA 0.902 56.986 56.100 -0.026 0.000 2.683 118 R CB -0.256 30.018 30.300 -0.043 0.000 1.313 118 R HN 0.483 nan 8.270 nan 0.000 0.513 119 c N 1.673 120.260 118.600 -0.022 0.000 3.125 119 c HA 0.403 4.969 4.570 -0.007 0.000 0.284 119 c C 0.783 174.865 174.090 -0.013 0.000 1.386 119 c CA -0.817 55.501 56.329 -0.019 0.000 1.763 119 c CB -0.951 41.523 42.510 -0.059 0.000 2.377 119 c HN 0.201 nan 8.230 nan 0.000 0.620 120 N N 0.000 118.695 118.700 -0.008 0.000 1.763 120 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 120 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 120 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667