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 1ode_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRGIRGAIT VEEDTPEAIH QATRELLLKM LEANGIQSYE ELAAVIFTVT DATA SEQUENCE EDLTSAFPAE AARQIGMHRV PLLSAREVPV PGSLPRVIRV LALWNTDTPQ DATA SEQUENCE DRVRHVYLRE AVRLRPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 2 V N 3.976 123.852 119.914 -0.063 0.000 2.495 2 V HA 0.724 4.845 4.120 0.000 0.000 0.298 2 V C -0.306 175.781 176.094 -0.012 0.000 1.031 2 V CA -0.782 61.495 62.300 -0.037 0.000 0.871 2 V CB 2.302 34.126 31.823 0.003 0.000 0.988 2 V HN 0.704 nan 8.190 nan 0.000 0.432 3 R N 2.741 123.254 120.500 0.022 0.000 2.534 3 R HA 0.598 4.938 4.340 0.000 0.000 0.301 3 R C 0.127 176.543 176.300 0.194 0.000 0.961 3 R CA -0.536 55.620 56.100 0.093 0.000 0.871 3 R CB 1.962 32.311 30.300 0.083 0.000 1.170 3 R HN 0.857 nan 8.270 nan 0.000 0.446 4 G N 2.235 111.135 108.800 0.166 0.000 2.444 4 G HA2 0.548 4.508 3.960 0.000 0.000 0.268 4 G HA3 0.548 4.508 3.960 0.000 0.000 0.268 4 G C -0.215 174.836 174.900 0.251 0.000 1.203 4 G CA -0.505 44.692 45.100 0.161 0.000 0.835 4 G HN 0.451 nan 8.290 nan 0.000 0.543 5 I N 1.693 122.375 120.570 0.188 0.000 2.436 5 I HA 0.389 4.559 4.170 0.000 0.000 0.289 5 I C -0.228 175.979 176.117 0.150 0.000 1.010 5 I CA -0.980 60.449 61.300 0.216 0.000 1.098 5 I CB 1.999 40.012 38.000 0.022 0.000 1.266 5 I HN 0.176 nan 8.210 nan 0.000 0.434 6 R N 3.510 124.192 120.500 0.302 0.000 2.540 6 R HA 0.788 5.128 4.340 0.000 0.000 0.287 6 R C -0.184 176.028 176.300 -0.147 0.000 0.980 6 R CA -0.702 55.401 56.100 0.005 0.000 0.966 6 R CB 1.982 32.232 30.300 -0.083 0.000 1.106 6 R HN 0.885 nan 8.270 nan 0.000 0.480 7 G N -0.456 108.189 108.800 -0.260 0.000 2.659 7 G HA2 0.725 4.686 3.960 0.000 0.000 0.296 7 G HA3 0.725 4.686 3.960 0.000 0.000 0.296 7 G C -1.704 172.994 174.900 -0.337 0.000 1.369 7 G CA -0.342 44.546 45.100 -0.353 0.000 0.937 7 G HN 0.632 nan 8.290 nan 0.000 0.485 8 A N 0.499 123.110 122.820 -0.349 0.000 2.540 8 A HA 0.814 5.134 4.320 0.000 0.000 0.297 8 A C -1.477 176.081 177.584 -0.043 0.000 1.056 8 A CA -0.456 51.502 52.037 -0.130 0.000 0.700 8 A CB 1.384 20.374 19.000 -0.017 0.000 1.280 8 A HN 1.478 nan 8.150 nan 0.000 0.398 9 I N 1.136 121.714 120.570 0.013 0.000 2.918 9 I HA 0.724 4.894 4.170 0.000 0.000 0.301 9 I C -0.245 175.895 176.117 0.039 0.000 1.312 9 I CA -0.272 61.046 61.300 0.029 0.000 1.007 9 I CB 2.606 40.618 38.000 0.020 0.000 1.281 9 I HN 0.937 nan 8.210 nan 0.000 0.440 10 T N 3.007 117.583 114.554 0.037 0.000 2.950 10 T HA 0.801 5.151 4.350 0.000 0.000 0.288 10 T C -0.515 174.197 174.700 0.020 0.000 1.035 10 T CA -0.602 61.516 62.100 0.030 0.000 1.028 10 T CB 1.733 70.619 68.868 0.031 0.000 1.109 10 T HN 0.608 nan 8.240 nan 0.000 0.514 11 V N -0.872 119.049 119.914 0.011 0.000 3.001 11 V HA 0.606 4.726 4.120 0.000 0.000 0.314 11 V C 0.522 176.614 176.094 -0.002 0.000 1.099 11 V CA -1.009 61.291 62.300 0.001 0.000 0.989 11 V CB 1.748 33.565 31.823 -0.010 0.000 1.040 11 V HN 0.994 nan 8.190 nan 0.000 0.434 12 E N 1.080 121.277 120.200 -0.006 0.000 2.442 12 E HA 0.141 4.491 4.350 0.000 0.000 0.195 12 E C 0.224 176.817 176.600 -0.013 0.000 1.030 12 E CA 0.708 57.105 56.400 -0.006 0.000 0.869 12 E CB 0.372 30.069 29.700 -0.005 0.000 0.857 12 E HN 0.918 nan 8.360 nan 0.000 0.505 13 E N 0.148 120.336 120.200 -0.020 0.000 2.407 13 E HA 0.158 4.508 4.350 0.000 0.000 0.279 13 E C -1.434 175.142 176.600 -0.040 0.000 1.012 13 E CA -0.797 55.586 56.400 -0.027 0.000 0.800 13 E CB 0.948 30.631 29.700 -0.028 0.000 1.276 13 E HN -0.233 nan 8.360 nan 0.000 0.452 14 D N 1.960 122.333 120.400 -0.045 0.000 2.522 14 D HA 0.200 4.840 4.640 0.000 0.000 0.218 14 D C -1.086 175.166 176.300 -0.080 0.000 1.149 14 D CA 0.229 54.192 54.000 -0.062 0.000 0.981 14 D CB 0.138 40.905 40.800 -0.056 0.000 1.041 14 D HN 0.537 nan 8.370 nan 0.000 0.518 15 T N 0.233 114.728 114.554 -0.097 0.000 2.909 15 T HA 0.463 4.813 4.350 0.000 0.000 0.299 15 T C -2.156 172.432 174.700 -0.187 0.000 1.073 15 T CA -1.911 60.119 62.100 -0.116 0.000 0.999 15 T CB 2.108 70.925 68.868 -0.086 0.000 1.098 15 T HN -0.212 nan 8.240 nan 0.000 0.477 16 P HA -0.087 nan 4.420 nan 0.000 0.216 16 P C 1.135 178.150 177.300 -0.475 0.000 1.153 16 P CA 1.155 63.986 63.100 -0.447 0.000 0.858 16 P CB 0.130 31.656 31.700 -0.291 0.000 0.789 17 E N -0.305 119.773 120.200 -0.204 0.000 2.058 17 E HA -0.155 4.195 4.350 0.000 0.000 0.194 17 E C 2.141 178.694 176.600 -0.078 0.000 0.997 17 E CA 1.701 58.045 56.400 -0.093 0.000 0.801 17 E CB -1.373 28.300 29.700 -0.045 0.000 0.746 17 E HN 0.158 nan 8.360 nan 0.000 0.450 18 A N 0.538 123.303 122.820 -0.091 0.000 1.898 18 A HA -0.122 4.198 4.320 0.000 0.000 0.216 18 A C 2.291 179.841 177.584 -0.057 0.000 1.181 18 A CA 1.192 53.195 52.037 -0.057 0.000 0.620 18 A CB -0.630 18.338 19.000 -0.053 0.000 0.819 18 A HN 0.195 nan 8.150 nan 0.000 0.442 19 I N -1.098 119.401 120.570 -0.120 0.000 2.179 19 I HA -0.276 3.894 4.170 0.000 0.000 0.242 19 I C 2.407 178.532 176.117 0.013 0.000 1.088 19 I CA 1.648 62.895 61.300 -0.088 0.000 1.357 19 I CB -0.610 37.292 38.000 -0.164 0.000 1.051 19 I HN 0.477 nan 8.210 nan 0.000 0.409 20 H N -0.462 118.590 119.070 -0.029 0.000 2.389 20 H HA -0.162 4.394 4.556 0.000 0.000 0.299 20 H C 2.254 177.571 175.328 -0.019 0.000 1.081 20 H CA 0.730 56.758 56.048 -0.032 0.000 1.345 20 H CB 0.081 29.824 29.762 -0.032 0.000 1.393 20 H HN 0.289 nan 8.280 nan 0.000 0.520 21 Q N 1.484 121.347 119.800 0.104 0.000 2.084 21 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 21 Q C 2.450 178.477 176.000 0.044 0.000 0.978 21 Q CA 1.559 57.396 55.803 0.057 0.000 0.844 21 Q CB -0.192 28.565 28.738 0.032 0.000 0.898 21 Q HN 0.480 nan 8.270 nan 0.000 0.426 22 A N -0.124 122.719 122.820 0.039 0.000 1.898 22 A HA -0.111 4.209 4.320 0.000 0.000 0.216 22 A C 2.290 179.902 177.584 0.047 0.000 1.181 22 A CA 1.898 53.955 52.037 0.034 0.000 0.620 22 A CB -0.833 18.183 19.000 0.027 0.000 0.819 22 A HN 0.489 nan 8.150 nan 0.000 0.442 23 T N -0.783 113.811 114.554 0.067 0.000 2.821 23 T HA -0.118 4.232 4.350 0.000 0.000 0.267 23 T C 2.042 176.783 174.700 0.070 0.000 1.046 23 T CA 1.457 63.611 62.100 0.090 0.000 1.139 23 T CB -0.196 68.730 68.868 0.096 0.000 0.871 23 T HN 0.555 nan 8.240 nan 0.000 0.454 24 R N 1.004 121.532 120.500 0.047 0.000 2.073 24 R HA -0.088 4.252 4.340 0.000 0.000 0.234 24 R C 2.477 178.791 176.300 0.023 0.000 1.134 24 R CA 1.668 57.782 56.100 0.025 0.000 0.952 24 R CB -0.146 30.165 30.300 0.019 0.000 0.850 24 R HN 0.488 nan 8.270 nan 0.000 0.433 25 E N 0.105 120.319 120.200 0.023 0.000 2.077 25 E HA -0.225 4.125 4.350 0.000 0.000 0.193 25 E C 1.954 178.558 176.600 0.007 0.000 0.989 25 E CA 1.241 57.650 56.400 0.015 0.000 0.800 25 E CB -0.077 29.632 29.700 0.015 0.000 0.746 25 E HN 0.269 nan 8.360 nan 0.000 0.452 26 L N 1.025 122.255 121.223 0.011 0.000 2.017 26 L HA -0.163 4.177 4.340 0.000 0.000 0.208 26 L C 2.200 179.059 176.870 -0.019 0.000 1.073 26 L CA 1.586 56.422 54.840 -0.007 0.000 0.745 26 L CB -0.548 41.511 42.059 0.001 0.000 0.894 26 L HN 0.231 nan 8.230 nan 0.000 0.432 27 L N -1.239 119.987 121.223 0.006 0.000 2.012 27 L HA -0.261 4.079 4.340 0.000 0.000 0.210 27 L C 2.567 179.426 176.870 -0.018 0.000 1.073 27 L CA 1.428 56.263 54.840 -0.009 0.000 0.748 27 L CB -0.608 41.463 42.059 0.021 0.000 0.891 27 L HN 0.318 nan 8.230 nan 0.000 0.431 28 L N -0.293 120.929 121.223 -0.001 0.000 2.046 28 L HA -0.227 4.113 4.340 0.000 0.000 0.208 28 L C 2.676 179.532 176.870 -0.023 0.000 1.077 28 L CA 1.083 55.924 54.840 0.002 0.000 0.747 28 L CB -0.423 41.642 42.059 0.009 0.000 0.896 28 L HN 0.199 nan 8.230 nan 0.000 0.432 29 K N 0.436 120.818 120.400 -0.029 0.000 2.097 29 K HA -0.112 4.208 4.320 0.000 0.000 0.205 29 K C 2.033 178.592 176.600 -0.070 0.000 1.050 29 K CA 1.511 57.774 56.287 -0.040 0.000 0.938 29 K CB -0.154 32.328 32.500 -0.031 0.000 0.718 29 K HN 0.121 nan 8.250 nan 0.000 0.442 30 M N -0.081 119.467 119.600 -0.087 0.000 2.117 30 M HA -0.143 4.337 4.480 0.000 0.000 0.262 30 M C 1.944 178.137 176.300 -0.179 0.000 1.065 30 M CA 1.502 56.722 55.300 -0.133 0.000 1.114 30 M CB -0.300 32.216 32.600 -0.140 0.000 1.361 30 M HN 0.086 nan 8.290 nan 0.000 0.408 31 L N -0.543 120.594 121.223 -0.143 0.000 2.005 31 L HA -0.197 4.143 4.340 0.000 0.000 0.207 31 L C 2.739 179.519 176.870 -0.150 0.000 1.072 31 L CA 1.138 55.880 54.840 -0.163 0.000 0.744 31 L CB -0.848 41.178 42.059 -0.055 0.000 0.895 31 L HN 0.316 nan 8.230 nan 0.000 0.433 32 E N 0.963 121.107 120.200 -0.093 0.000 2.038 32 E HA -0.273 4.077 4.350 0.000 0.000 0.195 32 E C 2.146 178.700 176.600 -0.077 0.000 1.000 32 E CA 1.796 58.154 56.400 -0.071 0.000 0.803 32 E CB -0.073 29.601 29.700 -0.045 0.000 0.750 32 E HN 0.402 nan 8.360 nan 0.000 0.448 33 A N 1.118 123.887 122.820 -0.085 0.000 1.978 33 A HA -0.161 4.159 4.320 0.000 0.000 0.220 33 A C 1.813 179.345 177.584 -0.088 0.000 1.170 33 A CA 1.600 53.592 52.037 -0.075 0.000 0.636 33 A CB -0.371 18.582 19.000 -0.077 0.000 0.810 33 A HN 0.278 nan 8.150 nan 0.000 0.448 34 N N -1.006 117.599 118.700 -0.158 0.000 2.230 34 N HA 0.159 4.899 4.740 0.000 0.000 0.202 34 N C 0.935 176.386 175.510 -0.099 0.000 1.119 34 N CA 0.755 53.702 53.050 -0.172 0.000 0.851 34 N CB 0.466 38.660 38.487 -0.489 0.000 0.990 34 N HN 0.559 nan 8.380 nan 0.000 0.497 35 G N 1.889 110.642 108.800 -0.078 0.000 2.283 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 35 G C 0.156 175.042 174.900 -0.023 0.000 1.029 35 G CA -0.052 45.032 45.100 -0.026 0.000 0.840 35 G HN 0.381 nan 8.290 nan 0.000 0.505 36 I N 0.313 120.805 120.570 -0.130 0.000 2.587 36 I HA 0.018 4.188 4.170 0.000 0.000 0.284 36 I C 1.657 177.731 176.117 -0.072 0.000 1.134 36 I CA -0.279 60.952 61.300 -0.116 0.000 1.410 36 I CB 0.867 38.681 38.000 -0.310 0.000 1.392 36 I HN 0.150 nan 8.210 nan 0.000 0.545 37 Q N 3.491 123.281 119.800 -0.017 0.000 2.061 37 Q HA 0.040 4.381 4.340 0.000 0.000 0.195 37 Q C 0.805 176.728 176.000 -0.129 0.000 0.967 37 Q CA 0.879 56.650 55.803 -0.054 0.000 0.829 37 Q CB 0.139 28.871 28.738 -0.009 0.000 0.900 37 Q HN 0.689 nan 8.270 nan 0.000 0.450 38 S N -1.069 114.575 115.700 -0.093 0.000 2.542 38 S HA 0.335 4.805 4.470 0.000 0.000 0.293 38 S C -0.040 174.520 174.600 -0.067 0.000 1.089 38 S CA -0.610 57.498 58.200 -0.154 0.000 0.961 38 S CB 0.621 63.787 63.200 -0.056 0.000 1.062 38 S HN 0.095 nan 8.310 nan 0.000 0.483 39 Y N 2.046 122.350 120.300 0.005 0.000 2.574 39 Y HA 0.042 4.593 4.550 0.000 0.000 0.294 39 Y C 1.983 177.902 175.900 0.031 0.000 1.142 39 Y CA 0.678 58.779 58.100 0.001 0.000 1.314 39 Y CB -0.604 37.849 38.460 -0.011 0.000 0.991 39 Y HN 0.746 nan 8.280 nan 0.000 0.555 40 E N 0.194 120.489 120.200 0.159 0.000 2.333 40 E HA -0.188 4.162 4.350 0.000 0.000 0.198 40 E C 1.377 178.056 176.600 0.132 0.000 1.007 40 E CA 1.083 57.556 56.400 0.122 0.000 0.845 40 E CB -0.143 29.604 29.700 0.079 0.000 0.766 40 E HN 0.644 nan 8.360 nan 0.000 0.507 41 E N 0.290 120.594 120.200 0.174 0.000 2.435 41 E HA 0.013 4.363 4.350 0.000 0.000 0.195 41 E C 0.059 176.837 176.600 0.296 0.000 1.029 41 E CA 0.106 56.656 56.400 0.249 0.000 0.865 41 E CB 0.208 30.146 29.700 0.397 0.000 0.833 41 E HN 0.206 nan 8.360 nan 0.000 0.510 42 L N 1.029 122.380 121.223 0.213 0.000 2.260 42 L HA 0.254 4.594 4.340 0.000 0.000 0.289 42 L C 1.193 178.129 176.870 0.111 0.000 1.057 42 L CA -0.582 54.357 54.840 0.164 0.000 0.811 42 L CB 1.195 43.308 42.059 0.091 0.000 1.184 42 L HN 0.042 nan 8.230 nan 0.000 0.429 43 A N 3.675 126.558 122.820 0.105 0.000 1.930 43 A HA 0.358 4.678 4.320 0.000 0.000 0.217 43 A C 0.994 178.604 177.584 0.042 0.000 1.175 43 A CA 1.512 53.588 52.037 0.066 0.000 0.627 43 A CB -0.045 18.989 19.000 0.058 0.000 0.815 43 A HN 0.835 nan 8.150 nan 0.000 0.443 44 A N -3.147 119.691 122.820 0.030 0.000 2.522 44 A HA 0.539 4.859 4.320 0.000 0.000 0.291 44 A C -1.524 176.038 177.584 -0.036 0.000 1.039 44 A CA -0.094 51.946 52.037 0.004 0.000 0.643 44 A CB 0.382 19.386 19.000 0.006 0.000 1.310 44 A HN 0.753 nan 8.150 nan 0.000 0.436 45 V N 0.996 120.870 119.914 -0.066 0.000 2.623 45 V HA 0.535 4.656 4.120 0.000 0.000 0.304 45 V C -0.768 175.179 176.094 -0.244 0.000 1.054 45 V CA -0.182 61.990 62.300 -0.213 0.000 0.882 45 V CB 1.635 33.284 31.823 -0.290 0.000 1.002 45 V HN 0.713 nan 8.190 nan 0.000 0.424 46 I N 4.611 124.982 120.570 -0.332 0.000 2.404 46 I HA 0.580 4.750 4.170 0.000 0.000 0.293 46 I C -1.109 174.793 176.117 -0.359 0.000 0.992 46 I CA -0.309 60.877 61.300 -0.190 0.000 1.149 46 I CB 1.673 39.625 38.000 -0.081 0.000 1.315 46 I HN 0.410 nan 8.210 nan 0.000 0.446 47 F N 2.862 122.811 119.950 -0.001 0.000 2.508 47 F HA 0.633 5.160 4.527 0.000 0.000 0.325 47 F C 0.452 176.269 175.800 0.029 0.000 1.090 47 F CA -0.677 57.330 58.000 0.012 0.000 0.945 47 F CB 2.252 41.267 39.000 0.024 0.000 1.156 47 F HN 0.362 nan 8.300 nan 0.000 0.463 48 T N -0.273 114.402 114.554 0.201 0.000 2.906 48 T HA 0.849 5.199 4.350 0.000 0.000 0.295 48 T C -1.014 173.762 174.700 0.127 0.000 1.061 48 T CA -0.824 61.360 62.100 0.139 0.000 1.000 48 T CB 1.575 70.492 68.868 0.082 0.000 1.103 48 T HN 0.759 nan 8.240 nan 0.000 0.486 49 V N -0.805 119.170 119.914 0.101 0.000 2.962 49 V HA 0.880 5.000 4.120 0.000 0.000 0.313 49 V C 0.332 176.457 176.094 0.051 0.000 1.099 49 V CA -0.884 61.460 62.300 0.073 0.000 0.971 49 V CB 1.209 33.070 31.823 0.062 0.000 1.028 49 V HN 1.284 nan 8.190 nan 0.000 0.430 50 T N -1.387 113.189 114.554 0.037 0.000 2.813 50 T HA 0.261 4.611 4.350 0.000 0.000 0.297 50 T C 0.907 175.617 174.700 0.017 0.000 1.036 50 T CA 0.540 62.656 62.100 0.027 0.000 1.044 50 T CB 1.096 69.977 68.868 0.023 0.000 0.993 50 T HN 1.002 nan 8.240 nan 0.000 0.535 51 E N 0.513 120.721 120.200 0.013 0.000 2.209 51 E HA -0.220 4.130 4.350 0.000 0.000 0.196 51 E C 1.010 177.608 176.600 -0.004 0.000 0.993 51 E CA 1.493 57.897 56.400 0.006 0.000 0.819 51 E CB -0.181 29.523 29.700 0.007 0.000 0.745 51 E HN 0.834 nan 8.360 nan 0.000 0.477 52 D N -0.419 119.979 120.400 -0.004 0.000 2.336 52 D HA -0.027 4.613 4.640 0.000 0.000 0.229 52 D C 0.149 176.436 176.300 -0.022 0.000 1.061 52 D CA 0.249 54.242 54.000 -0.012 0.000 0.875 52 D CB -0.135 40.660 40.800 -0.008 0.000 0.904 52 D HN 0.146 nan 8.370 nan 0.000 0.525 53 L N 0.720 121.930 121.223 -0.023 0.000 2.342 53 L HA 0.415 4.755 4.340 0.000 0.000 0.276 53 L C 0.301 177.135 176.870 -0.060 0.000 0.997 53 L CA -0.324 54.492 54.840 -0.040 0.000 0.838 53 L CB 1.970 44.013 42.059 -0.027 0.000 1.224 53 L HN -0.010 nan 8.230 nan 0.000 0.416 54 T N -4.324 110.177 114.554 -0.089 0.000 3.130 54 T HA -0.028 4.322 4.350 0.000 0.000 0.288 54 T C 1.355 175.947 174.700 -0.181 0.000 0.936 54 T CA 0.365 62.389 62.100 -0.126 0.000 0.897 54 T CB 0.355 69.168 68.868 -0.092 0.000 1.178 54 T HN 0.454 nan 8.240 nan 0.000 0.543 55 S N 1.337 116.939 115.700 -0.163 0.000 2.453 55 S HA 0.589 5.059 4.470 0.000 0.000 0.231 55 S C 0.868 175.326 174.600 -0.237 0.000 1.005 55 S CA 0.202 58.296 58.200 -0.177 0.000 0.949 55 S CB -0.208 62.905 63.200 -0.144 0.000 0.774 55 S HN 1.204 nan 8.310 nan 0.000 0.510 56 A N -0.235 122.414 122.820 -0.286 0.000 2.586 56 A HA 0.635 4.955 4.320 0.000 0.000 0.291 56 A C -1.654 175.771 177.584 -0.266 0.000 1.062 56 A CA -0.920 50.939 52.037 -0.297 0.000 0.666 56 A CB 0.104 18.951 19.000 -0.254 0.000 1.281 56 A HN 0.194 nan 8.150 nan 0.000 0.421 57 F N 0.666 120.645 119.950 0.048 0.000 2.411 57 F HA 0.466 4.993 4.527 0.000 0.000 0.350 57 F C -1.587 174.194 175.800 -0.031 0.000 1.114 57 F CA -1.626 56.366 58.000 -0.013 0.000 1.135 57 F CB 1.285 40.255 39.000 -0.050 0.000 1.120 57 F HN 0.321 nan 8.300 nan 0.000 0.495 58 P HA -0.176 nan 4.420 nan 0.000 0.218 58 P C 1.431 178.419 177.300 -0.520 0.000 1.149 58 P CA 1.607 64.632 63.100 -0.125 0.000 0.817 58 P CB 0.168 31.807 31.700 -0.102 0.000 0.785 59 A N 0.249 122.591 122.820 -0.796 0.000 2.084 59 A HA -0.260 4.060 4.320 0.000 0.000 0.221 59 A C 2.276 179.587 177.584 -0.454 0.000 1.161 59 A CA 1.965 53.448 52.037 -0.923 0.000 0.653 59 A CB -1.185 17.466 19.000 -0.581 0.000 0.802 59 A HN 0.153 nan 8.150 nan 0.000 0.457 60 E N 0.505 120.509 120.200 -0.327 0.000 2.204 60 E HA -0.060 4.290 4.350 0.000 0.000 0.195 60 E C 1.863 178.229 176.600 -0.389 0.000 0.990 60 E CA 1.454 57.643 56.400 -0.353 0.000 0.821 60 E CB -0.499 28.901 29.700 -0.499 0.000 0.750 60 E HN 0.494 nan 8.360 nan 0.000 0.477 61 A N 0.676 123.277 122.820 -0.365 0.000 1.969 61 A HA 0.021 4.341 4.320 0.000 0.000 0.218 61 A C 2.431 179.909 177.584 -0.177 0.000 1.169 61 A CA 1.772 53.676 52.037 -0.222 0.000 0.635 61 A CB -0.895 18.050 19.000 -0.093 0.000 0.810 61 A HN 0.393 nan 8.150 nan 0.000 0.445 62 A N 0.063 122.766 122.820 -0.195 0.000 1.902 62 A HA -0.179 4.141 4.320 0.000 0.000 0.217 62 A C 2.244 179.662 177.584 -0.278 0.000 1.181 62 A CA 1.511 53.441 52.037 -0.179 0.000 0.623 62 A CB -0.479 18.468 19.000 -0.089 0.000 0.818 62 A HN 0.549 nan 8.150 nan 0.000 0.443 63 R N -0.498 119.842 120.500 -0.266 0.000 2.096 63 R HA -0.157 4.183 4.340 0.000 0.000 0.235 63 R C 2.390 178.519 176.300 -0.285 0.000 1.127 63 R CA 1.593 57.495 56.100 -0.330 0.000 0.968 63 R CB -0.385 29.852 30.300 -0.105 0.000 0.861 63 R HN 0.709 nan 8.270 nan 0.000 0.440 64 Q N 0.601 120.298 119.800 -0.171 0.000 2.181 64 Q HA -0.128 4.213 4.340 0.000 0.000 0.205 64 Q C 1.823 177.777 176.000 -0.077 0.000 0.980 64 Q CA 1.278 57.025 55.803 -0.094 0.000 0.862 64 Q CB -0.141 28.542 28.738 -0.092 0.000 0.905 64 Q HN 0.536 nan 8.270 nan 0.000 0.429 65 I N -4.098 116.403 120.570 -0.115 0.000 3.858 65 I HA 0.429 4.599 4.170 0.000 0.000 0.325 65 I C 0.678 176.785 176.117 -0.016 0.000 1.403 65 I CA 0.293 61.569 61.300 -0.040 0.000 1.169 65 I CB 0.017 38.014 38.000 -0.006 0.000 1.077 65 I HN 0.149 nan 8.210 nan 0.000 0.403 66 G N 2.103 110.798 108.800 -0.176 0.000 2.132 66 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 66 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 66 G C 0.302 175.034 174.900 -0.279 0.000 0.989 66 G CA 0.183 45.191 45.100 -0.155 0.000 0.676 66 G HN 0.477 nan 8.290 nan 0.000 0.522 67 M N 1.250 120.502 119.600 -0.580 0.000 2.854 67 M HA 0.238 4.718 4.480 0.000 0.000 0.251 67 M C 1.672 177.787 176.300 -0.308 0.000 1.301 67 M CA -0.303 54.666 55.300 -0.551 0.000 1.059 67 M CB -0.290 31.924 32.600 -0.643 0.000 1.419 67 M HN 0.249 nan 8.290 nan 0.000 0.467 68 H N 0.576 119.615 119.070 -0.051 0.000 2.387 68 H HA -0.077 4.479 4.556 0.000 0.000 0.299 68 H C 1.468 176.787 175.328 -0.014 0.000 1.099 68 H CA 1.405 57.435 56.048 -0.029 0.000 1.315 68 H CB -0.062 29.696 29.762 -0.007 0.000 1.380 68 H HN 0.482 nan 8.280 nan 0.000 0.513 69 R N 0.669 121.235 120.500 0.110 0.000 2.317 69 R HA 0.158 4.498 4.340 0.000 0.000 0.208 69 R C 0.119 176.446 176.300 0.046 0.000 0.914 69 R CA -0.109 56.039 56.100 0.079 0.000 1.060 69 R CB 0.753 31.110 30.300 0.095 0.000 1.015 69 R HN -0.077 nan 8.270 nan 0.000 0.498 70 V N 3.199 123.117 119.914 0.007 0.000 2.432 70 V HA 0.189 4.309 4.120 0.000 0.000 0.275 70 V C -2.151 173.945 176.094 0.003 0.000 1.043 70 V CA -2.132 60.165 62.300 -0.004 0.000 0.925 70 V CB 1.288 33.069 31.823 -0.070 0.000 0.985 70 V HN -0.047 nan 8.190 nan 0.000 0.466 71 P HA 0.287 nan 4.420 nan 0.000 0.271 71 P C -0.847 176.472 177.300 0.032 0.000 1.233 71 P CA 0.182 63.293 63.100 0.019 0.000 0.764 71 P CB 0.357 32.068 31.700 0.018 0.000 0.825 72 L N 3.775 125.026 121.223 0.046 0.000 2.354 72 L HA 0.713 5.053 4.340 0.000 0.000 0.269 72 L C -0.455 176.466 176.870 0.085 0.000 1.005 72 L CA -1.049 53.863 54.840 0.120 0.000 0.819 72 L CB 1.766 43.916 42.059 0.151 0.000 1.311 72 L HN 0.203 nan 8.230 nan 0.000 0.423 73 L N 1.737 123.048 121.223 0.146 0.000 2.445 73 L HA 0.669 5.009 4.340 0.000 0.000 0.262 73 L C -0.559 176.409 176.870 0.163 0.000 0.974 73 L CA 0.035 54.926 54.840 0.085 0.000 0.822 73 L CB 2.454 44.541 42.059 0.046 0.000 1.339 73 L HN 0.734 nan 8.230 nan 0.000 0.409 74 S N 2.869 118.618 115.700 0.082 0.000 2.536 74 S HA 1.047 5.518 4.470 0.000 0.000 0.298 74 S C -0.654 174.009 174.600 0.106 0.000 1.083 74 S CA -0.047 58.234 58.200 0.135 0.000 0.995 74 S CB 1.989 65.242 63.200 0.089 0.000 1.058 74 S HN 1.222 nan 8.310 nan 0.000 0.488 75 A N 1.881 124.778 122.820 0.129 0.000 2.588 75 A HA 0.817 5.138 4.320 0.000 0.000 0.290 75 A C -1.096 176.549 177.584 0.100 0.000 1.136 75 A CA -1.197 50.899 52.037 0.098 0.000 0.681 75 A CB 1.198 20.239 19.000 0.069 0.000 1.282 75 A HN 0.837 nan 8.150 nan 0.000 0.421 76 R N 0.549 121.095 120.500 0.077 0.000 2.407 76 R HA 0.484 4.824 4.340 0.000 0.000 0.303 76 R C -0.631 175.699 176.300 0.050 0.000 0.981 76 R CA -0.628 55.510 56.100 0.064 0.000 0.905 76 R CB 1.518 31.850 30.300 0.053 0.000 1.099 76 R HN 0.782 nan 8.270 nan 0.000 0.459 77 E N 1.723 121.951 120.200 0.047 0.000 2.374 77 E HA 0.073 4.423 4.350 0.000 0.000 0.260 77 E C -0.683 175.934 176.600 0.030 0.000 1.101 77 E CA -0.442 55.981 56.400 0.038 0.000 0.907 77 E CB 0.992 30.716 29.700 0.039 0.000 1.014 77 E HN 0.259 nan 8.360 nan 0.000 0.427 78 V N 6.015 125.944 119.914 0.025 0.000 2.493 78 V HA 0.124 4.244 4.120 0.000 0.000 0.292 78 V C -1.644 174.461 176.094 0.018 0.000 1.016 78 V CA -0.742 61.570 62.300 0.020 0.000 1.097 78 V CB 0.410 32.243 31.823 0.017 0.000 0.947 78 V HN 0.734 nan 8.190 nan 0.000 0.479 79 P HA 0.114 nan 4.420 nan 0.000 0.241 79 P C -0.381 176.926 177.300 0.011 0.000 1.760 79 P CA 0.003 63.110 63.100 0.013 0.000 1.081 79 P CB 0.159 31.866 31.700 0.012 0.000 1.975 80 V N 5.141 125.061 119.914 0.011 0.000 2.405 80 V HA 0.139 4.259 4.120 0.000 0.000 0.264 80 V C -1.785 174.313 176.094 0.008 0.000 1.048 80 V CA -1.614 60.692 62.300 0.009 0.000 0.966 80 V CB 0.364 32.193 31.823 0.009 0.000 1.015 80 V HN 0.296 nan 8.190 nan 0.000 0.477 81 P HA 0.191 nan 4.420 nan 0.000 0.264 81 P C 1.032 178.335 177.300 0.004 0.000 1.183 81 P CA 1.312 64.415 63.100 0.005 0.000 0.763 81 P CB 0.558 32.260 31.700 0.004 0.000 0.807 82 G N 1.583 110.386 108.800 0.004 0.000 2.176 82 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 82 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 82 G C 0.412 175.315 174.900 0.005 0.000 0.979 82 G CA 0.297 45.399 45.100 0.004 0.000 0.641 82 G HN 0.797 nan 8.290 nan 0.000 0.530 83 S N -0.056 115.649 115.700 0.007 0.000 2.614 83 S HA 0.668 5.138 4.470 0.000 0.000 0.265 83 S C 0.493 175.101 174.600 0.012 0.000 1.303 83 S CA -0.354 57.852 58.200 0.010 0.000 1.000 83 S CB 1.909 65.116 63.200 0.013 0.000 0.935 83 S HN 1.356 nan 8.310 nan 0.000 0.551 84 L N 2.985 124.218 121.223 0.015 0.000 2.601 84 L HA 0.238 4.579 4.340 0.000 0.000 0.277 84 L C -1.952 174.929 176.870 0.019 0.000 1.219 84 L CA -0.777 54.074 54.840 0.019 0.000 0.915 84 L CB -0.333 41.742 42.059 0.027 0.000 1.160 84 L HN 0.570 nan 8.230 nan 0.000 0.494 85 P HA 0.187 nan 4.420 nan 0.000 0.279 85 P C -0.915 176.394 177.300 0.014 0.000 1.252 85 P CA -0.589 62.519 63.100 0.012 0.000 0.811 85 P CB 0.623 32.328 31.700 0.007 0.000 1.035 86 R N -1.044 119.463 120.500 0.010 0.000 3.127 86 R HA -0.078 4.262 4.340 0.000 0.000 0.247 86 R C -0.596 175.716 176.300 0.019 0.000 0.896 86 R CA 0.127 56.233 56.100 0.009 0.000 0.624 86 R CB -2.341 27.960 30.300 0.002 0.000 1.154 86 R HN 0.291 nan 8.270 nan 0.000 0.474 87 V N 2.333 122.264 119.914 0.028 0.000 2.513 87 V HA 0.526 4.646 4.120 0.000 0.000 0.299 87 V C 0.699 176.822 176.094 0.048 0.000 1.035 87 V CA -0.706 61.618 62.300 0.040 0.000 0.889 87 V CB 2.276 34.128 31.823 0.048 0.000 0.988 87 V HN 0.238 nan 8.190 nan 0.000 0.440 88 I N 4.859 125.462 120.570 0.055 0.000 2.378 88 I HA 0.547 4.717 4.170 0.000 0.000 0.291 88 I C 0.124 176.283 176.117 0.069 0.000 0.992 88 I CA -0.392 60.955 61.300 0.079 0.000 1.154 88 I CB 1.355 39.409 38.000 0.090 0.000 1.315 88 I HN 0.514 nan 8.210 nan 0.000 0.448 89 R N 4.868 125.412 120.500 0.074 0.000 2.711 89 R HA 0.825 5.165 4.340 0.000 0.000 0.284 89 R C -1.363 174.933 176.300 -0.007 0.000 0.968 89 R CA -0.889 55.225 56.100 0.023 0.000 0.924 89 R CB 2.755 33.071 30.300 0.027 0.000 1.162 89 R HN 0.301 nan 8.270 nan 0.000 0.465 90 V N 3.196 123.048 119.914 -0.102 0.000 2.709 90 V HA 0.419 4.539 4.120 0.000 0.000 0.308 90 V C -1.251 174.713 176.094 -0.216 0.000 1.062 90 V CA -0.902 61.250 62.300 -0.247 0.000 0.901 90 V CB 2.080 33.725 31.823 -0.296 0.000 1.003 90 V HN 0.492 nan 8.190 nan 0.000 0.425 91 L N 4.329 125.400 121.223 -0.253 0.000 2.377 91 L HA 0.900 5.240 4.340 0.000 0.000 0.270 91 L C 0.041 176.807 176.870 -0.173 0.000 0.991 91 L CA -0.215 54.534 54.840 -0.152 0.000 0.851 91 L CB 1.048 43.052 42.059 -0.093 0.000 1.218 91 L HN 0.789 nan 8.230 nan 0.000 0.420 92 A N 5.722 128.466 122.820 -0.127 0.000 2.301 92 A HA 0.737 5.057 4.320 0.000 0.000 0.312 92 A C -0.860 176.731 177.584 0.012 0.000 1.182 92 A CA -0.515 51.463 52.037 -0.098 0.000 0.826 92 A CB 0.570 19.498 19.000 -0.118 0.000 1.134 92 A HN 0.717 nan 8.150 nan 0.000 0.501 93 L N 2.345 123.592 121.223 0.039 0.000 2.276 93 L HA 0.310 4.650 4.340 0.000 0.000 0.286 93 L C -0.983 176.003 176.870 0.193 0.000 1.024 93 L CA -0.307 54.593 54.840 0.099 0.000 0.826 93 L CB 1.034 43.125 42.059 0.055 0.000 1.211 93 L HN 0.832 nan 8.230 nan 0.000 0.422 94 W N 5.287 126.586 121.300 -0.003 0.000 2.376 94 W HA 0.338 4.998 4.660 0.000 0.000 0.312 94 W C -0.268 176.254 176.519 0.005 0.000 1.060 94 W CA -1.106 56.240 57.345 0.003 0.000 1.221 94 W CB 0.978 30.439 29.460 0.001 0.000 1.281 94 W HN 0.353 nan 8.180 nan 0.000 0.456 95 N N 4.655 123.403 118.700 0.080 0.000 2.401 95 N HA 0.186 4.926 4.740 0.000 0.000 0.255 95 N C -0.454 174.792 175.510 -0.440 0.000 1.110 95 N CA 0.527 53.505 53.050 -0.121 0.000 0.949 95 N CB 1.398 39.879 38.487 -0.010 0.000 1.110 95 N HN 0.441 nan 8.380 nan 0.000 0.490 96 T N 0.061 114.277 114.554 -0.564 0.000 2.786 96 T HA 0.161 4.511 4.350 0.000 0.000 0.316 96 T C -0.613 173.816 174.700 -0.451 0.000 1.503 96 T CA -0.531 61.130 62.100 -0.732 0.000 1.019 96 T CB 1.095 68.932 68.868 -1.718 0.000 1.415 96 T HN 0.178 nan 8.240 nan 0.000 0.496 97 D N 1.033 121.223 120.400 -0.350 0.000 2.360 97 D HA 0.191 4.832 4.640 0.000 0.000 0.210 97 D C 0.486 176.660 176.300 -0.210 0.000 1.047 97 D CA 0.421 54.291 54.000 -0.217 0.000 0.854 97 D CB 0.202 40.917 40.800 -0.142 0.000 0.936 97 D HN 0.525 nan 8.370 nan 0.000 0.514 98 T N 3.224 117.592 114.554 -0.310 0.000 2.866 98 T HA 0.063 4.413 4.350 0.000 0.000 0.293 98 T C -2.341 172.277 174.700 -0.136 0.000 1.005 98 T CA -0.649 61.322 62.100 -0.215 0.000 1.162 98 T CB 0.881 69.576 68.868 -0.289 0.000 0.968 98 T HN -0.018 nan 8.240 nan 0.000 0.530 99 P HA 0.108 nan 4.420 nan 0.000 0.272 99 P C 0.898 178.200 177.300 0.002 0.000 1.223 99 P CA -0.420 62.662 63.100 -0.030 0.000 0.784 99 P CB 0.532 32.224 31.700 -0.014 0.000 0.923 100 Q N 2.111 121.922 119.800 0.019 0.000 2.112 100 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 100 Q C 1.188 177.237 176.000 0.082 0.000 0.987 100 Q CA 2.024 57.863 55.803 0.061 0.000 0.858 100 Q CB -0.273 28.499 28.738 0.056 0.000 0.905 100 Q HN 0.537 nan 8.270 nan 0.000 0.420 101 D N -1.047 119.387 120.400 0.056 0.000 2.378 101 D HA -0.142 4.499 4.640 0.000 0.000 0.227 101 D C 1.053 177.383 176.300 0.051 0.000 1.012 101 D CA 0.518 54.553 54.000 0.059 0.000 0.905 101 D CB -0.096 40.728 40.800 0.041 0.000 0.895 101 D HN 0.275 nan 8.370 nan 0.000 0.532 102 R N 0.028 120.555 120.500 0.046 0.000 2.437 102 R HA 0.207 4.548 4.340 0.000 0.000 0.257 102 R C 0.083 176.412 176.300 0.049 0.000 0.927 102 R CA -0.195 55.930 56.100 0.042 0.000 1.078 102 R CB 1.341 31.663 30.300 0.036 0.000 1.161 102 R HN 0.022 nan 8.270 nan 0.000 0.529 103 V N 3.089 123.031 119.914 0.046 0.000 2.614 103 V HA 0.110 4.230 4.120 0.000 0.000 0.291 103 V C 0.400 176.346 176.094 -0.247 0.000 1.049 103 V CA -0.099 62.201 62.300 -0.000 0.000 1.038 103 V CB 0.947 32.797 31.823 0.045 0.000 0.980 103 V HN 0.106 nan 8.190 nan 0.000 0.481 104 R N 3.921 124.259 120.500 -0.271 0.000 2.265 104 R HA 0.436 4.776 4.340 0.000 0.000 0.328 104 R C -0.401 175.660 176.300 -0.398 0.000 0.969 104 R CA -0.480 55.455 56.100 -0.276 0.000 0.832 104 R CB 0.629 30.861 30.300 -0.113 0.000 1.139 104 R HN 0.709 nan 8.270 nan 0.000 0.457 105 H N 0.949 120.057 119.070 0.064 0.000 2.472 105 H HA 0.390 4.946 4.556 0.000 0.000 0.335 105 H C -0.108 175.227 175.328 0.012 0.000 1.136 105 H CA -0.706 55.362 56.048 0.034 0.000 1.264 105 H CB 1.882 31.741 29.762 0.161 0.000 1.486 105 H HN 0.110 nan 8.280 nan 0.000 0.517 106 V N 3.871 123.733 119.914 -0.087 0.000 2.409 106 V HA 0.188 4.308 4.120 0.000 0.000 0.291 106 V C -0.991 174.879 176.094 -0.374 0.000 1.020 106 V CA -0.713 61.515 62.300 -0.120 0.000 0.848 106 V CB 0.658 32.418 31.823 -0.106 0.000 0.990 106 V HN 0.602 nan 8.190 nan 0.000 0.430 107 Y N 5.218 125.539 120.300 0.036 0.000 2.338 107 Y HA 0.681 5.231 4.550 0.000 0.000 0.328 107 Y C -0.096 175.817 175.900 0.022 0.000 0.965 107 Y CA -0.490 57.627 58.100 0.029 0.000 1.208 107 Y CB 1.617 40.094 38.460 0.028 0.000 1.132 107 Y HN 0.452 nan 8.280 nan 0.000 0.469 108 L N 3.517 124.798 121.223 0.096 0.000 2.322 108 L HA 0.638 4.978 4.340 0.000 0.000 0.269 108 L C 0.483 177.392 176.870 0.065 0.000 1.012 108 L CA -0.999 53.881 54.840 0.067 0.000 0.815 108 L CB 1.816 43.892 42.059 0.030 0.000 1.295 108 L HN 0.748 nan 8.230 nan 0.000 0.438 109 R N 0.255 120.785 120.500 0.049 0.000 3.853 109 R HA -0.224 4.116 4.340 0.000 0.000 0.440 109 R C 0.782 177.109 176.300 0.046 0.000 0.241 109 R CA 1.381 57.505 56.100 0.040 0.000 1.395 109 R CB -0.885 29.434 30.300 0.032 0.000 0.984 109 R HN 0.653 nan 8.270 nan 0.000 0.570 110 E N 0.638 120.862 120.200 0.041 0.000 2.482 110 E HA 0.047 4.397 4.350 0.000 0.000 0.196 110 E C 1.549 178.182 176.600 0.055 0.000 1.047 110 E CA 1.092 57.516 56.400 0.040 0.000 0.869 110 E CB 0.052 29.769 29.700 0.029 0.000 0.836 110 E HN 0.533 nan 8.360 nan 0.000 0.520 111 A N 1.043 123.913 122.820 0.083 0.000 2.208 111 A HA -0.023 4.297 4.320 0.000 0.000 0.209 111 A C 2.324 180.009 177.584 0.168 0.000 1.161 111 A CA 0.693 52.808 52.037 0.131 0.000 0.782 111 A CB -0.541 18.557 19.000 0.163 0.000 0.816 111 A HN 0.187 nan 8.150 nan 0.000 0.477 112 V N -1.392 118.597 119.914 0.126 0.000 2.546 112 V HA -0.253 3.867 4.120 0.000 0.000 0.254 112 V C 2.078 178.175 176.094 0.004 0.000 1.076 112 V CA 2.304 64.665 62.300 0.103 0.000 1.087 112 V CB -1.044 30.821 31.823 0.069 0.000 0.674 112 V HN 0.615 nan 8.190 nan 0.000 0.470 113 R N -0.156 120.344 120.500 -0.000 0.000 2.307 113 R HA 0.213 4.553 4.340 0.000 0.000 0.199 113 R C 1.794 178.042 176.300 -0.086 0.000 1.000 113 R CA 0.604 56.681 56.100 -0.038 0.000 1.023 113 R CB -0.148 30.144 30.300 -0.013 0.000 0.908 113 R HN 0.607 nan 8.270 nan 0.000 0.473 114 L N 0.157 121.316 121.223 -0.105 0.000 2.567 114 L HA 0.156 4.496 4.340 0.000 0.000 0.225 114 L C 1.066 177.610 176.870 -0.543 0.000 1.119 114 L CA -0.103 54.637 54.840 -0.166 0.000 0.871 114 L CB -0.121 41.966 42.059 0.047 0.000 1.036 114 L HN 0.056 nan 8.230 nan 0.000 0.459 115 R N 2.100 122.092 120.500 -0.846 0.000 2.522 115 R HA 0.127 4.467 4.340 0.000 0.000 0.284 115 R C -2.018 173.991 176.300 -0.484 0.000 1.032 115 R CA -1.208 54.214 56.100 -1.131 0.000 1.049 115 R CB 0.380 30.282 30.300 -0.664 0.000 0.956 115 R HN -0.083 nan 8.270 nan 0.000 0.422 116 P HA 0.265 nan 4.420 nan 0.000 0.272 116 P C -0.903 176.337 177.300 -0.100 0.000 1.240 116 P CA 0.124 63.128 63.100 -0.160 0.000 0.791 116 P CB 0.761 32.401 31.700 -0.101 0.000 0.978 117 D N 0.000 120.362 120.400 -0.063 0.000 6.856 117 D HA 0.000 4.640 4.640 0.000 0.000 0.175 117 D CA 0.000 nan 54.000 nan 0.000 0.868 117 D CB 0.000 nan 40.800 nan 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683