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 3ofz_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 R N -0.189 120.231 120.500 -0.134 0.000 2.775 2 R HA -0.093 4.247 4.340 0.000 0.000 0.380 2 R C -0.836 175.491 176.300 0.045 0.000 0.351 2 R CA 1.161 57.239 56.100 -0.038 0.000 1.426 2 R CB -1.603 28.693 30.300 -0.006 0.000 1.830 2 R HN 0.652 nan 8.270 nan 0.000 0.261 3 H N 2.564 121.630 119.070 -0.006 0.000 3.241 3 H HA -0.018 4.538 4.556 0.000 0.000 0.236 3 H C 1.173 176.496 175.328 -0.008 0.000 0.801 3 H CA 1.408 57.452 56.048 -0.006 0.000 1.394 3 H CB 0.140 29.899 29.762 -0.005 0.000 1.482 3 H HN 0.161 nan 8.280 nan 0.000 0.500 4 R N 0.093 120.660 120.500 0.112 0.000 3.584 4 R HA -0.159 4.181 4.340 0.000 0.000 0.488 4 R C 0.111 176.430 176.300 0.031 0.000 0.869 4 R CA 0.667 56.797 56.100 0.050 0.000 1.325 4 R CB -1.187 29.138 30.300 0.042 0.000 2.015 4 R HN 0.524 nan 8.270 nan 0.000 0.489 5 K N 1.436 121.856 120.400 0.034 0.000 2.258 5 K HA 0.348 4.668 4.320 0.000 0.000 0.264 5 K C 0.655 177.257 176.600 0.003 0.000 1.007 5 K CA 0.558 56.852 56.287 0.012 0.000 0.941 5 K CB 0.839 33.343 32.500 0.007 0.000 0.966 5 K HN 0.267 nan 8.250 nan 0.000 0.480 6 S N -0.660 115.035 115.700 -0.009 0.000 2.569 6 S HA 0.777 5.247 4.470 0.000 0.000 0.280 6 S C -0.396 174.187 174.600 -0.029 0.000 1.111 6 S CA -0.389 57.799 58.200 -0.020 0.000 0.887 6 S CB 2.003 65.187 63.200 -0.027 0.000 1.095 6 S HN 0.879 nan 8.310 nan 0.000 0.476 7 G N 1.616 110.394 108.800 -0.037 0.000 2.421 7 G HA2 0.004 3.964 3.960 0.000 0.000 0.360 7 G HA3 0.004 3.964 3.960 0.000 0.000 0.360 7 G C -0.596 174.286 174.900 -0.029 0.000 1.219 7 G CA -1.104 43.968 45.100 -0.045 0.000 1.257 7 G HN 0.827 nan 8.290 nan 0.000 0.609 8 R N 0.764 121.245 120.500 -0.031 0.000 2.504 8 R HA 0.087 4.427 4.340 0.000 0.000 0.291 8 R C 1.752 178.065 176.300 0.021 0.000 0.974 8 R CA 0.637 56.736 56.100 -0.000 0.000 1.077 8 R CB 0.430 30.739 30.300 0.014 0.000 0.926 8 R HN 0.703 nan 8.270 nan 0.000 0.407 9 Q N 4.072 123.882 119.800 0.017 0.000 2.331 9 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 9 Q C 0.123 176.135 176.000 0.020 0.000 0.944 9 Q CA 0.193 56.006 55.803 0.017 0.000 0.892 9 Q CB 0.330 29.070 28.738 0.004 0.000 0.983 9 Q HN 0.572 nan 8.270 nan 0.000 0.482 10 L N 2.074 123.312 121.223 0.026 0.000 3.829 10 L HA -0.296 4.044 4.340 0.000 0.000 0.440 10 L C -0.482 176.360 176.870 -0.046 0.000 1.192 10 L CA 1.494 56.337 54.840 0.005 0.000 0.848 10 L CB -3.004 39.077 42.059 0.038 0.000 1.744 10 L HN 0.573 nan 8.230 nan 0.000 0.920 11 N N -0.378 118.302 118.700 -0.033 0.000 2.712 11 N HA -0.251 4.489 4.740 0.000 0.000 0.263 11 N C 0.938 176.403 175.510 -0.074 0.000 0.954 11 N CA 1.281 54.305 53.050 -0.042 0.000 0.812 11 N CB -0.021 38.444 38.487 -0.037 0.000 0.912 11 N HN 0.570 nan 8.380 nan 0.000 0.551 12 R N -0.376 120.077 120.500 -0.077 0.000 3.407 12 R HA 0.453 4.793 4.340 0.000 0.000 0.249 12 R C -0.987 175.297 176.300 -0.026 0.000 1.359 12 R CA -0.747 55.287 56.100 -0.110 0.000 1.012 12 R CB 0.775 30.921 30.300 -0.257 0.000 1.511 12 R HN 0.263 nan 8.270 nan 0.000 0.474 13 N N -1.355 117.350 118.700 0.009 0.000 2.396 13 N HA 0.121 4.861 4.740 0.000 0.000 0.275 13 N C -0.386 175.163 175.510 0.065 0.000 1.218 13 N CA -0.544 52.530 53.050 0.039 0.000 0.812 13 N CB 1.780 40.295 38.487 0.047 0.000 1.592 13 N HN 0.317 nan 8.380 nan 0.000 0.480 14 S N 0.854 116.586 115.700 0.054 0.000 2.408 14 S HA -0.259 4.211 4.470 0.000 0.000 0.241 14 S C 1.619 176.268 174.600 0.081 0.000 1.080 14 S CA 2.576 60.812 58.200 0.061 0.000 1.109 14 S CB -0.405 62.820 63.200 0.041 0.000 0.966 14 S HN 0.736 nan 8.310 nan 0.000 0.449 15 S N 0.409 116.156 115.700 0.077 0.000 2.380 15 S HA -0.229 4.241 4.470 0.000 0.000 0.217 15 S C 1.676 176.352 174.600 0.127 0.000 1.036 15 S CA 1.636 59.884 58.200 0.079 0.000 1.050 15 S CB -1.039 62.196 63.200 0.057 0.000 1.016 15 S HN 0.760 nan 8.310 nan 0.000 0.419 16 H N 1.702 120.781 119.070 0.014 0.000 2.319 16 H HA -0.086 4.470 4.556 0.000 0.000 0.297 16 H C 2.616 177.951 175.328 0.011 0.000 1.097 16 H CA 1.449 57.497 56.048 0.001 0.000 1.285 16 H CB 0.055 29.812 29.762 -0.009 0.000 1.368 16 H HN 0.191 nan 8.280 nan 0.000 0.495 17 R N 0.125 120.727 120.500 0.170 0.000 2.113 17 R HA -0.242 4.098 4.340 0.000 0.000 0.231 17 R C 2.657 179.113 176.300 0.260 0.000 1.129 17 R CA 2.018 58.216 56.100 0.162 0.000 0.915 17 R CB -0.579 29.829 30.300 0.180 0.000 0.837 17 R HN 0.520 nan 8.270 nan 0.000 0.430 18 Q N 0.521 120.446 119.800 0.207 0.000 2.082 18 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 18 Q C 1.915 178.006 176.000 0.151 0.000 1.002 18 Q CA 2.501 58.408 55.803 0.174 0.000 0.868 18 Q CB -0.313 28.485 28.738 0.100 0.000 0.931 18 Q HN 0.386 nan 8.270 nan 0.000 0.414 19 A N 1.747 124.635 122.820 0.113 0.000 1.848 19 A HA -0.319 4.001 4.320 0.000 0.000 0.217 19 A C 2.289 179.909 177.584 0.061 0.000 1.220 19 A CA 2.755 54.831 52.037 0.065 0.000 0.645 19 A CB -1.273 17.742 19.000 0.025 0.000 0.842 19 A HN 0.812 nan 8.150 nan 0.000 0.451 20 M N -1.944 117.694 119.600 0.063 0.000 2.089 20 M HA -0.182 4.298 4.480 0.000 0.000 0.257 20 M C 2.012 178.260 176.300 -0.088 0.000 1.071 20 M CA 2.519 57.786 55.300 -0.054 0.000 1.096 20 M CB -0.806 31.697 32.600 -0.162 0.000 1.330 20 M HN 0.247 nan 8.290 nan 0.000 0.403 21 F N 0.297 120.267 119.950 0.032 0.000 2.494 21 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 21 F C 2.697 178.501 175.800 0.006 0.000 1.106 21 F CA 0.997 59.004 58.000 0.013 0.000 1.452 21 F CB -0.314 38.689 39.000 0.004 0.000 1.085 21 F HN 0.238 nan 8.300 nan 0.000 0.569 22 R N 0.813 121.402 120.500 0.148 0.000 2.055 22 R HA -0.105 4.235 4.340 0.000 0.000 0.228 22 R C 1.978 178.305 176.300 0.045 0.000 1.143 22 R CA 1.605 57.749 56.100 0.072 0.000 0.945 22 R CB -0.350 29.969 30.300 0.031 0.000 0.841 22 R HN 0.262 nan 8.270 nan 0.000 0.429 23 N N 0.147 118.861 118.700 0.023 0.000 2.348 23 N HA -0.208 4.532 4.740 0.000 0.000 0.185 23 N C 1.737 177.261 175.510 0.024 0.000 1.019 23 N CA 1.209 54.266 53.050 0.012 0.000 0.880 23 N CB -0.029 38.455 38.487 -0.006 0.000 0.965 23 N HN 0.321 nan 8.380 nan 0.000 0.437 24 M N 0.729 120.348 119.600 0.032 0.000 2.287 24 M HA 0.045 4.525 4.480 0.000 0.000 0.266 24 M C 2.188 178.538 176.300 0.083 0.000 1.079 24 M CA 0.665 55.993 55.300 0.047 0.000 1.146 24 M CB 0.124 32.744 32.600 0.032 0.000 1.374 24 M HN 0.101 nan 8.290 nan 0.000 0.435 25 A N 0.248 123.127 122.820 0.097 0.000 1.877 25 A HA -0.059 4.261 4.320 0.000 0.000 0.216 25 A C 2.236 179.852 177.584 0.052 0.000 1.186 25 A CA 1.876 53.959 52.037 0.076 0.000 0.620 25 A CB -1.788 17.252 19.000 0.066 0.000 0.822 25 A HN 0.591 nan 8.150 nan 0.000 0.443 26 G N -0.628 108.196 108.800 0.039 0.000 2.513 26 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 26 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 26 G C 1.875 176.795 174.900 0.034 0.000 1.160 26 G CA 1.514 46.628 45.100 0.023 0.000 0.767 26 G HN 0.493 nan 8.290 nan 0.000 0.571 27 S N 0.106 115.849 115.700 0.071 0.000 2.356 27 S HA -0.080 4.390 4.470 0.000 0.000 0.223 27 S C 2.160 176.854 174.600 0.158 0.000 1.032 27 S CA 1.088 59.375 58.200 0.145 0.000 1.005 27 S CB -0.355 62.945 63.200 0.167 0.000 0.867 27 S HN 0.264 nan 8.310 nan 0.000 0.449 28 L N 2.108 123.400 121.223 0.115 0.000 1.944 28 L HA -0.107 4.233 4.340 0.000 0.000 0.218 28 L C 2.282 179.205 176.870 0.088 0.000 1.075 28 L CA 1.750 56.656 54.840 0.110 0.000 0.767 28 L CB -1.142 40.970 42.059 0.088 0.000 0.890 28 L HN 0.135 nan 8.230 nan 0.000 0.434 29 V N 0.178 120.126 119.914 0.057 0.000 2.252 29 V HA -0.447 3.673 4.120 0.000 0.000 0.255 29 V C 2.809 178.910 176.094 0.013 0.000 1.071 29 V CA 2.568 64.890 62.300 0.037 0.000 1.050 29 V CB -0.734 31.099 31.823 0.017 0.000 0.654 29 V HN 0.631 nan 8.190 nan 0.000 0.448 30 R N -0.293 120.186 120.500 -0.034 0.000 2.109 30 R HA -0.188 4.152 4.340 0.000 0.000 0.227 30 R C 2.168 178.365 176.300 -0.172 0.000 1.132 30 R CA 2.450 58.453 56.100 -0.161 0.000 0.907 30 R CB -0.465 29.640 30.300 -0.325 0.000 0.825 30 R HN 0.702 nan 8.270 nan 0.000 0.432 31 H N 0.330 119.424 119.070 0.039 0.000 2.556 31 H HA 0.132 4.688 4.556 -0.000 0.000 0.268 31 H C 0.285 175.643 175.328 0.049 0.000 0.996 31 H CA 0.806 56.879 56.048 0.041 0.000 1.157 31 H CB 0.241 30.028 29.762 0.042 0.000 1.355 31 H HN 0.478 nan 8.280 nan 0.000 0.597 32 E N -1.220 119.064 120.200 0.141 0.000 4.145 32 E HA -0.253 4.097 4.350 0.000 0.000 0.296 32 E C -0.553 176.124 176.600 0.127 0.000 0.666 32 E CA 1.377 57.850 56.400 0.122 0.000 1.214 32 E CB -1.115 28.645 29.700 0.099 0.000 1.679 32 E HN 0.375 nan 8.360 nan 0.000 0.406 33 I N 0.525 121.181 120.570 0.144 0.000 2.571 33 I HA 0.425 4.595 4.170 0.000 0.000 0.289 33 I C -0.171 176.035 176.117 0.148 0.000 1.115 33 I CA -0.705 60.677 61.300 0.137 0.000 1.045 33 I CB 1.672 39.736 38.000 0.106 0.000 1.238 33 I HN 0.117 nan 8.210 nan 0.000 0.424 34 I N 1.235 121.894 120.570 0.148 0.000 2.730 34 I HA 0.630 4.800 4.170 0.000 0.000 0.298 34 I C -0.677 175.489 176.117 0.081 0.000 1.089 34 I CA -0.961 60.400 61.300 0.102 0.000 1.041 34 I CB 2.127 40.162 38.000 0.059 0.000 1.235 34 I HN 0.442 nan 8.210 nan 0.000 0.423 35 K N 2.868 123.244 120.400 -0.040 0.000 2.201 35 K HA 0.621 4.941 4.320 0.000 0.000 0.278 35 K C -0.825 175.678 176.600 -0.162 0.000 1.027 35 K CA 0.005 56.134 56.287 -0.264 0.000 0.909 35 K CB 1.424 33.621 32.500 -0.505 0.000 1.062 35 K HN 0.928 nan 8.250 nan 0.000 0.465 36 T N 0.600 115.061 114.554 -0.155 0.000 2.681 36 T HA 0.237 4.587 4.350 0.000 0.000 0.296 36 T C -1.080 173.551 174.700 -0.114 0.000 1.157 36 T CA -0.518 61.517 62.100 -0.108 0.000 1.025 36 T CB 1.124 69.958 68.868 -0.058 0.000 1.441 36 T HN 0.742 nan 8.240 nan 0.000 0.504 37 T N 1.616 116.119 114.554 -0.086 0.000 2.907 37 T HA 0.300 4.650 4.350 0.000 0.000 0.298 37 T C 1.481 176.142 174.700 -0.064 0.000 1.017 37 T CA -0.607 61.443 62.100 -0.083 0.000 1.118 37 T CB 0.685 69.516 68.868 -0.062 0.000 0.948 37 T HN 0.412 nan 8.240 nan 0.000 0.531 38 L N 4.113 125.287 121.223 -0.083 0.000 1.971 38 L HA 0.091 4.431 4.340 0.000 0.000 0.215 38 L C -0.831 176.026 176.870 -0.022 0.000 1.072 38 L CA 1.783 56.586 54.840 -0.063 0.000 0.758 38 L CB -2.185 39.822 42.059 -0.088 0.000 0.889 38 L HN 0.559 nan 8.230 nan 0.000 0.433 39 P HA -0.213 nan 4.420 nan 0.000 0.216 39 P C 1.611 178.947 177.300 0.060 0.000 1.157 39 P CA 1.929 65.038 63.100 0.015 0.000 0.880 39 P CB -0.012 31.696 31.700 0.013 0.000 0.791 40 K N -0.714 119.729 120.400 0.073 0.000 1.973 40 K HA -0.112 4.208 4.320 0.000 0.000 0.212 40 K C 2.202 178.910 176.600 0.180 0.000 1.047 40 K CA 1.591 57.980 56.287 0.169 0.000 0.937 40 K CB -0.954 31.578 32.500 0.053 0.000 0.721 40 K HN -0.037 nan 8.250 nan 0.000 0.440 41 A N 1.828 124.698 122.820 0.084 0.000 1.881 41 A HA -0.332 3.988 4.320 0.000 0.000 0.219 41 A C 1.966 179.581 177.584 0.051 0.000 1.215 41 A CA 2.297 54.374 52.037 0.066 0.000 0.648 41 A CB -0.679 18.335 19.000 0.024 0.000 0.832 41 A HN 0.277 nan 8.150 nan 0.000 0.455 42 K N -0.939 119.476 120.400 0.025 0.000 2.089 42 K HA -0.210 4.110 4.320 0.000 0.000 0.210 42 K C 2.120 178.704 176.600 -0.025 0.000 1.048 42 K CA 1.767 58.052 56.287 -0.003 0.000 0.926 42 K CB -0.171 32.323 32.500 -0.010 0.000 0.714 42 K HN 0.561 nan 8.250 nan 0.000 0.448 43 E N 0.529 120.717 120.200 -0.020 0.000 2.072 43 E HA -0.154 4.196 4.350 0.000 0.000 0.190 43 E C 2.015 178.488 176.600 -0.212 0.000 0.982 43 E CA 0.511 56.819 56.400 -0.154 0.000 0.803 43 E CB -0.133 29.430 29.700 -0.230 0.000 0.755 43 E HN 0.122 nan 8.360 nan 0.000 0.453 44 L N 2.055 123.276 121.223 -0.004 0.000 2.103 44 L HA -0.265 4.075 4.340 0.000 0.000 0.215 44 L C 2.147 179.005 176.870 -0.020 0.000 1.080 44 L CA 1.740 56.623 54.840 0.072 0.000 0.764 44 L CB -0.415 41.752 42.059 0.181 0.000 0.890 44 L HN 0.000 nan 8.230 nan 0.000 0.435 45 R N -0.657 119.821 120.500 -0.037 0.000 2.112 45 R HA -0.187 4.153 4.340 0.000 0.000 0.242 45 R C 2.175 178.429 176.300 -0.077 0.000 1.137 45 R CA 2.074 58.142 56.100 -0.053 0.000 0.944 45 R CB -0.525 29.737 30.300 -0.063 0.000 0.857 45 R HN 0.444 nan 8.270 nan 0.000 0.435 46 R N 0.262 120.693 120.500 -0.114 0.000 2.293 46 R HA -0.054 4.286 4.340 0.000 0.000 0.219 46 R C 1.907 178.137 176.300 -0.116 0.000 1.091 46 R CA 0.810 56.838 56.100 -0.120 0.000 1.004 46 R CB -0.014 30.198 30.300 -0.146 0.000 0.865 46 R HN 0.166 nan 8.270 nan 0.000 0.469 47 V N -0.487 119.354 119.914 -0.121 0.000 2.690 47 V HA -0.079 4.041 4.120 0.000 0.000 0.240 47 V C 2.165 178.243 176.094 -0.027 0.000 1.078 47 V CA 0.674 62.928 62.300 -0.076 0.000 1.102 47 V CB 0.266 32.045 31.823 -0.074 0.000 0.800 47 V HN -0.019 nan 8.190 nan 0.000 0.479 48 V N 0.243 120.150 119.914 -0.012 0.000 2.229 48 V HA -0.246 3.874 4.120 0.000 0.000 0.243 48 V C 2.441 178.535 176.094 -0.000 0.000 1.042 48 V CA 2.280 64.582 62.300 0.003 0.000 1.000 48 V CB -0.616 31.217 31.823 0.016 0.000 0.637 48 V HN 0.589 nan 8.190 nan 0.000 0.446 49 E N -0.070 120.138 120.200 0.012 0.000 2.086 49 E HA -0.250 4.100 4.350 0.000 0.000 0.200 49 E C -0.062 176.604 176.600 0.111 0.000 1.012 49 E CA 2.095 58.550 56.400 0.092 0.000 0.812 49 E CB -1.356 28.340 29.700 -0.006 0.000 0.743 49 E HN 0.561 nan 8.360 nan 0.000 0.453 50 P HA -0.156 nan 4.420 nan 0.000 0.215 50 P C 1.359 178.649 177.300 -0.017 0.000 1.157 50 P CA 0.893 64.006 63.100 0.022 0.000 0.868 50 P CB -0.006 31.692 31.700 -0.004 0.000 0.788 51 L N -0.689 120.510 121.223 -0.040 0.000 1.997 51 L HA -0.224 4.116 4.340 0.000 0.000 0.216 51 L C 2.519 179.281 176.870 -0.180 0.000 1.074 51 L CA 1.809 56.595 54.840 -0.091 0.000 0.763 51 L CB -1.672 40.343 42.059 -0.072 0.000 0.890 51 L HN -0.049 nan 8.230 nan 0.000 0.434 52 I N -0.926 119.531 120.570 -0.189 0.000 2.087 52 I HA -0.406 3.764 4.170 0.000 0.000 0.240 52 I C 2.187 178.104 176.117 -0.333 0.000 1.054 52 I CA 2.120 63.213 61.300 -0.345 0.000 1.311 52 I CB -1.001 36.644 38.000 -0.591 0.000 1.024 52 I HN 0.318 nan 8.210 nan 0.000 0.402 53 T N 1.359 115.811 114.554 -0.169 0.000 2.918 53 T HA -0.166 4.184 4.350 0.000 0.000 0.271 53 T C 1.658 176.319 174.700 -0.065 0.000 1.104 53 T CA 1.004 63.079 62.100 -0.042 0.000 1.114 53 T CB -0.262 68.671 68.868 0.108 0.000 0.855 53 T HN 0.150 nan 8.240 nan 0.000 0.518 54 L N 1.599 122.754 121.223 -0.114 0.000 2.022 54 L HA 0.368 4.708 4.340 0.000 0.000 0.204 54 L C 2.597 179.374 176.870 -0.156 0.000 1.076 54 L CA 1.734 56.521 54.840 -0.087 0.000 0.749 54 L CB -1.401 40.614 42.059 -0.074 0.000 0.903 54 L HN 0.200 nan 8.230 nan 0.000 0.439 55 A N -0.686 121.834 122.820 -0.500 0.000 2.234 55 A HA -0.169 4.151 4.320 0.000 0.000 0.216 55 A C 2.015 179.477 177.584 -0.203 0.000 1.167 55 A CA 1.011 52.566 52.037 -0.804 0.000 0.698 55 A CB -0.690 17.476 19.000 -1.390 0.000 0.779 55 A HN 0.463 nan 8.150 nan 0.000 0.475 56 K N -0.347 119.966 120.400 -0.144 0.000 2.286 56 K HA -0.088 4.232 4.320 0.000 0.000 0.203 56 K C -0.203 176.415 176.600 0.029 0.000 1.045 56 K CA 1.018 57.274 56.287 -0.050 0.000 0.935 56 K CB -0.240 32.236 32.500 -0.039 0.000 0.737 56 K HN 0.356 nan 8.250 nan 0.000 0.460 57 T N 1.484 116.084 114.554 0.077 0.000 2.930 57 T HA 0.084 4.434 4.350 0.000 0.000 0.313 57 T C -0.914 173.922 174.700 0.226 0.000 1.019 57 T CA -0.771 61.401 62.100 0.120 0.000 1.004 57 T CB 1.690 70.612 68.868 0.089 0.000 0.987 57 T HN -0.019 nan 8.240 nan 0.000 0.456 58 D N 2.514 123.040 120.400 0.211 0.000 2.362 58 D HA 0.497 5.137 4.640 0.000 0.000 0.242 58 D C -0.167 176.159 176.300 0.043 0.000 1.132 58 D CA 0.591 54.700 54.000 0.180 0.000 0.907 58 D CB 0.883 41.746 40.800 0.105 0.000 1.195 58 D HN 0.649 nan 8.370 nan 0.000 0.429 59 S N 0.872 116.524 115.700 -0.081 0.000 2.798 59 S HA 0.013 4.483 4.470 0.000 0.000 0.291 59 S C 0.510 175.023 174.600 -0.145 0.000 0.894 59 S CA -0.400 57.756 58.200 -0.074 0.000 0.838 59 S CB -0.033 63.164 63.200 -0.003 0.000 1.047 59 S HN 0.082 nan 8.310 nan 0.000 0.482 60 V N 3.096 122.938 119.914 -0.121 0.000 2.218 60 V HA -0.258 3.862 4.120 0.000 0.000 0.251 60 V C 3.195 179.228 176.094 -0.102 0.000 1.057 60 V CA 3.309 65.531 62.300 -0.130 0.000 1.022 60 V CB -1.777 29.993 31.823 -0.089 0.000 0.645 60 V HN 1.364 nan 8.190 nan 0.000 0.451 61 A N 0.043 122.835 122.820 -0.047 0.000 1.882 61 A HA -0.416 3.904 4.320 0.000 0.000 0.220 61 A C 2.002 179.603 177.584 0.029 0.000 1.253 61 A CA 2.949 54.982 52.037 -0.007 0.000 0.664 61 A CB -1.362 17.645 19.000 0.011 0.000 0.838 61 A HN 0.749 nan 8.150 nan 0.000 0.460 62 N N -1.114 117.622 118.700 0.060 0.000 2.132 62 N HA -0.226 4.514 4.740 0.000 0.000 0.191 62 N C 2.037 177.727 175.510 0.299 0.000 1.015 62 N CA 1.469 54.636 53.050 0.195 0.000 0.864 62 N CB -0.195 38.469 38.487 0.295 0.000 1.006 62 N HN 0.518 nan 8.380 nan 0.000 0.430 63 R N 0.902 121.379 120.500 -0.039 0.000 2.061 63 R HA 0.034 4.374 4.340 0.000 0.000 0.230 63 R C 2.311 178.678 176.300 0.112 0.000 1.140 63 R CA 0.861 56.905 56.100 -0.094 0.000 0.940 63 R CB -0.113 29.915 30.300 -0.452 0.000 0.839 63 R HN 0.172 nan 8.270 nan 0.000 0.429 64 R N 0.722 121.234 120.500 0.020 0.000 2.134 64 R HA -0.215 4.125 4.340 0.000 0.000 0.248 64 R C 2.289 178.687 176.300 0.163 0.000 1.143 64 R CA 1.466 57.592 56.100 0.043 0.000 0.957 64 R CB -0.936 29.362 30.300 -0.004 0.000 0.867 64 R HN 0.203 nan 8.270 nan 0.000 0.441 65 L N 0.627 121.939 121.223 0.147 0.000 2.027 65 L HA 0.012 4.352 4.340 0.000 0.000 0.206 65 L C 2.257 179.239 176.870 0.188 0.000 1.074 65 L CA 2.104 57.035 54.840 0.152 0.000 0.745 65 L CB -0.966 41.166 42.059 0.121 0.000 0.898 65 L HN 0.162 nan 8.230 nan 0.000 0.433 66 A N -1.310 121.658 122.820 0.246 0.000 2.139 66 A HA -0.275 4.045 4.320 0.000 0.000 0.221 66 A C 2.209 179.932 177.584 0.230 0.000 1.159 66 A CA 1.965 54.148 52.037 0.243 0.000 0.662 66 A CB -1.152 18.092 19.000 0.408 0.000 0.796 66 A HN 0.635 nan 8.150 nan 0.000 0.463 67 F N -0.172 119.840 119.950 0.103 0.000 2.446 67 F HA 0.311 4.838 4.527 -0.000 0.000 0.292 67 F C 2.267 178.098 175.800 0.051 0.000 1.096 67 F CA 0.760 58.803 58.000 0.071 0.000 1.438 67 F CB -0.068 38.963 39.000 0.052 0.000 1.107 67 F HN 0.194 nan 8.300 nan 0.000 0.546 68 A N 1.272 124.215 122.820 0.205 0.000 2.070 68 A HA -0.009 4.311 4.320 0.000 0.000 0.220 68 A C 1.151 178.729 177.584 -0.010 0.000 1.159 68 A CA 0.568 52.659 52.037 0.090 0.000 0.656 68 A CB -0.486 18.587 19.000 0.122 0.000 0.800 68 A HN 0.310 nan 8.150 nan 0.000 0.453 69 R N -1.843 118.653 120.500 -0.007 0.000 2.782 69 R HA 0.509 4.849 4.340 0.000 0.000 0.258 69 R C 1.085 177.339 176.300 -0.077 0.000 1.055 69 R CA 0.387 56.471 56.100 -0.026 0.000 1.065 69 R CB 0.073 30.379 30.300 0.009 0.000 1.172 69 R HN 0.562 nan 8.270 nan 0.000 0.510 70 T N -1.853 112.659 114.554 -0.070 0.000 12.209 70 T HA -0.381 3.969 4.350 0.000 0.000 0.417 70 T C 0.762 175.340 174.700 -0.203 0.000 1.458 70 T CA 1.777 63.823 62.100 -0.091 0.000 2.409 70 T CB -1.107 67.732 68.868 -0.048 0.000 2.842 70 T HN 0.850 nan 8.240 nan 0.000 0.841 71 R N 2.358 122.609 120.500 -0.415 0.000 3.322 71 R HA -0.096 4.244 4.340 0.000 0.000 0.253 71 R C -0.671 175.311 176.300 -0.529 0.000 0.987 71 R CA 1.516 57.152 56.100 -0.773 0.000 0.666 71 R CB -1.938 28.095 30.300 -0.445 0.000 1.072 71 R HN 1.141 nan 8.270 nan 0.000 0.447 72 D N -1.805 118.379 120.400 -0.358 0.000 2.738 72 D HA 0.234 4.874 4.640 0.000 0.000 0.218 72 D C 0.078 176.425 176.300 0.078 0.000 1.345 72 D CA -0.655 53.298 54.000 -0.079 0.000 0.943 72 D CB 0.755 41.528 40.800 -0.045 0.000 1.514 72 D HN 0.116 nan 8.370 nan 0.000 0.585 73 N N 1.963 120.789 118.700 0.209 0.000 2.309 73 N HA -0.112 4.628 4.740 0.000 0.000 0.182 73 N C 1.383 176.977 175.510 0.140 0.000 1.018 73 N CA 0.883 54.078 53.050 0.243 0.000 0.876 73 N CB 0.180 38.801 38.487 0.223 0.000 0.972 73 N HN 0.658 nan 8.380 nan 0.000 0.434 74 E N 0.801 121.056 120.200 0.090 0.000 2.085 74 E HA -0.214 4.136 4.350 0.000 0.000 0.194 74 E C 1.855 178.493 176.600 0.064 0.000 0.994 74 E CA 1.364 57.800 56.400 0.060 0.000 0.801 74 E CB -0.021 29.696 29.700 0.029 0.000 0.743 74 E HN 0.541 nan 8.360 nan 0.000 0.453 75 I N -1.601 119.005 120.570 0.060 0.000 2.584 75 I HA -0.045 4.125 4.170 0.000 0.000 0.255 75 I C 2.207 178.381 176.117 0.095 0.000 1.145 75 I CA 0.497 61.828 61.300 0.051 0.000 1.462 75 I CB -0.176 37.837 38.000 0.021 0.000 1.102 75 I HN -0.006 nan 8.210 nan 0.000 0.433 76 V N 1.478 121.482 119.914 0.150 0.000 2.469 76 V HA -0.221 3.899 4.120 0.000 0.000 0.251 76 V C 2.758 179.050 176.094 0.330 0.000 1.064 76 V CA 1.995 64.457 62.300 0.269 0.000 1.066 76 V CB -0.708 31.313 31.823 0.330 0.000 0.667 76 V HN 0.633 nan 8.190 nan 0.000 0.461 77 A N -0.678 122.262 122.820 0.201 0.000 1.929 77 A HA -0.186 4.134 4.320 0.000 0.000 0.216 77 A C 2.321 179.995 177.584 0.150 0.000 1.176 77 A CA 1.881 54.015 52.037 0.162 0.000 0.628 77 A CB -0.469 18.588 19.000 0.095 0.000 0.816 77 A HN 0.575 nan 8.150 nan 0.000 0.444 78 K N -0.625 119.837 120.400 0.104 0.000 2.116 78 K HA 0.095 4.415 4.320 0.000 0.000 0.203 78 K C 0.201 176.832 176.600 0.052 0.000 1.052 78 K CA 0.062 56.387 56.287 0.064 0.000 0.952 78 K CB -0.296 32.224 32.500 0.033 0.000 0.729 78 K HN 0.440 nan 8.250 nan 0.000 0.446 79 L N 1.597 122.839 121.223 0.031 0.000 2.483 79 L HA -0.053 4.287 4.340 0.000 0.000 0.276 79 L C 0.391 177.270 176.870 0.014 0.000 1.213 79 L CA 0.356 55.126 54.840 -0.116 0.000 0.843 79 L CB 0.041 41.955 42.059 -0.243 0.000 1.107 79 L HN 0.340 nan 8.230 nan 0.000 0.487 80 F N -0.909 119.045 119.950 0.006 0.000 2.523 80 F HA -0.406 4.121 4.527 0.000 0.000 0.735 80 F C 1.745 177.545 175.800 -0.000 0.000 0.486 80 F CA 1.626 59.628 58.000 0.004 0.000 0.799 80 F CB -1.294 37.712 39.000 0.010 0.000 1.645 80 F HN 0.551 nan 8.300 nan 0.000 0.274 81 N N 0.197 119.030 118.700 0.221 0.000 2.092 81 N HA -0.068 4.672 4.740 0.000 0.000 0.189 81 N C 1.762 177.306 175.510 0.057 0.000 1.040 81 N CA 1.888 55.005 53.050 0.110 0.000 0.845 81 N CB -0.343 38.196 38.487 0.087 0.000 1.017 81 N HN 0.684 nan 8.380 nan 0.000 0.426 82 E N -0.781 119.444 120.200 0.042 0.000 2.110 82 E HA 0.081 4.431 4.350 0.000 0.000 0.193 82 E C 1.481 178.072 176.600 -0.015 0.000 0.950 82 E CA 0.033 56.437 56.400 0.007 0.000 0.840 82 E CB 0.190 29.894 29.700 0.007 0.000 0.809 82 E HN -0.026 nan 8.360 nan 0.000 0.465 83 L N 0.434 121.657 121.223 0.000 0.000 2.102 83 L HA 0.116 4.456 4.340 0.000 0.000 0.202 83 L C 2.266 179.146 176.870 0.017 0.000 1.076 83 L CA 1.853 56.710 54.840 0.028 0.000 0.761 83 L CB -1.297 40.798 42.059 0.060 0.000 0.921 83 L HN 0.240 nan 8.230 nan 0.000 0.444 84 G N 1.290 110.057 108.800 -0.055 0.000 2.586 84 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 84 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 84 G C -0.612 174.267 174.900 -0.035 0.000 1.216 84 G CA 1.196 46.242 45.100 -0.089 0.000 0.786 84 G HN 0.362 nan 8.290 nan 0.000 0.583 85 P HA -0.105 nan 4.420 nan 0.000 0.218 85 P C 1.684 178.949 177.300 -0.059 0.000 1.149 85 P CA 1.398 64.487 63.100 -0.018 0.000 0.817 85 P CB -0.097 31.600 31.700 -0.006 0.000 0.785 86 R N -0.090 120.342 120.500 -0.113 0.000 2.080 86 R HA -0.108 4.232 4.340 0.000 0.000 0.236 86 R C 1.547 177.653 176.300 -0.324 0.000 1.137 86 R CA 1.668 57.613 56.100 -0.259 0.000 0.943 86 R CB -0.937 29.128 30.300 -0.392 0.000 0.846 86 R HN 0.060 nan 8.270 nan 0.000 0.431 87 F N 0.629 120.522 119.950 -0.095 0.000 2.663 87 F HA 0.338 4.865 4.527 -0.000 0.000 0.299 87 F C 1.573 177.331 175.800 -0.070 0.000 1.143 87 F CA 0.119 58.065 58.000 -0.091 0.000 1.387 87 F CB 0.248 39.070 39.000 -0.298 0.000 1.019 87 F HN 0.180 nan 8.300 nan 0.000 0.523 88 A N -0.247 122.606 122.820 0.055 0.000 2.178 88 A HA -0.108 4.212 4.320 0.000 0.000 0.218 88 A C 1.781 179.409 177.584 0.072 0.000 1.157 88 A CA 1.605 53.668 52.037 0.043 0.000 0.689 88 A CB -0.563 18.447 19.000 0.016 0.000 0.787 88 A HN 0.300 nan 8.150 nan 0.000 0.465 89 S N -1.776 113.984 115.700 0.100 0.000 2.901 89 S HA 0.409 4.879 4.470 0.000 0.000 0.248 89 S C -0.121 174.560 174.600 0.136 0.000 1.021 89 S CA -0.614 57.644 58.200 0.097 0.000 1.090 89 S CB -0.097 63.138 63.200 0.060 0.000 1.039 89 S HN 0.421 nan 8.310 nan 0.000 0.514 90 R N 0.707 121.344 120.500 0.228 0.000 2.338 90 R HA 0.702 5.042 4.340 0.000 0.000 0.317 90 R C 1.419 177.842 176.300 0.204 0.000 0.968 90 R CA 0.203 56.453 56.100 0.250 0.000 0.849 90 R CB 1.003 31.556 30.300 0.423 0.000 1.128 90 R HN 0.315 nan 8.270 nan 0.000 0.448 91 A N 3.420 126.290 122.820 0.084 0.000 1.915 91 A HA -0.109 4.211 4.320 0.000 0.000 0.220 91 A C 1.032 178.577 177.584 -0.066 0.000 1.198 91 A CA 2.141 54.189 52.037 0.018 0.000 0.647 91 A CB -0.439 18.554 19.000 -0.012 0.000 0.825 91 A HN 0.880 nan 8.150 nan 0.000 0.456 92 G N -4.991 103.671 108.800 -0.230 0.000 2.435 92 G HA2 0.517 4.477 3.960 0.000 0.000 0.228 92 G HA3 0.517 4.477 3.960 0.000 0.000 0.228 92 G C 0.630 175.036 174.900 -0.825 0.000 1.198 92 G CA 0.492 45.183 45.100 -0.682 0.000 0.948 92 G HN 1.804 nan 8.290 nan 0.000 0.487 93 G N -0.783 107.582 108.800 -0.726 0.000 2.369 93 G HA2 -0.181 3.779 3.960 0.000 0.000 0.286 93 G HA3 -0.181 3.779 3.960 0.000 0.000 0.286 93 G C 0.440 175.063 174.900 -0.461 0.000 0.938 93 G CA 1.149 45.969 45.100 -0.466 0.000 1.271 93 G HN 1.206 nan 8.290 nan 0.000 0.488 94 Y N -0.269 119.835 120.300 -0.326 0.000 2.519 94 Y HA 0.328 4.878 4.550 0.000 0.000 0.311 94 Y C 1.642 177.325 175.900 -0.360 0.000 1.207 94 Y CA 0.487 58.185 58.100 -0.670 0.000 1.289 94 Y CB 0.009 37.684 38.460 -1.309 0.000 1.059 94 Y HN 0.271 nan 8.280 nan 0.000 0.507 95 T N 1.012 115.501 114.554 -0.109 0.000 2.900 95 T HA 0.604 4.954 4.350 0.000 0.000 0.303 95 T C -0.675 174.017 174.700 -0.014 0.000 1.142 95 T CA -1.114 60.970 62.100 -0.025 0.000 1.007 95 T CB 2.274 71.127 68.868 -0.026 0.000 1.156 95 T HN 0.255 nan 8.240 nan 0.000 0.490 96 R N 1.426 121.939 120.500 0.022 0.000 2.750 96 R HA 0.757 5.097 4.340 0.000 0.000 0.281 96 R C -1.248 175.071 176.300 0.033 0.000 0.972 96 R CA -0.964 55.147 56.100 0.019 0.000 0.912 96 R CB 1.320 31.637 30.300 0.028 0.000 1.187 96 R HN 0.460 nan 8.270 nan 0.000 0.464 97 I N 4.009 124.593 120.570 0.024 0.000 2.336 97 I HA 0.285 4.455 4.170 0.000 0.000 0.292 97 I C -0.489 175.655 176.117 0.045 0.000 0.991 97 I CA -0.964 60.357 61.300 0.034 0.000 1.227 97 I CB 1.591 39.599 38.000 0.013 0.000 1.366 97 I HN 0.523 nan 8.210 nan 0.000 0.466 98 L N 7.020 128.294 121.223 0.084 0.000 2.318 98 L HA 0.351 4.691 4.340 0.000 0.000 0.277 98 L C -0.002 176.926 176.870 0.097 0.000 1.008 98 L CA -0.731 54.168 54.840 0.098 0.000 0.846 98 L CB 1.025 43.161 42.059 0.129 0.000 1.220 98 L HN 0.470 nan 8.230 nan 0.000 0.423 99 K N 2.384 122.806 120.400 0.036 0.000 2.378 99 K HA 0.137 4.457 4.320 0.000 0.000 0.288 99 K C 0.587 177.193 176.600 0.010 0.000 1.057 99 K CA -0.266 56.011 56.287 -0.016 0.000 0.971 99 K CB 0.667 33.141 32.500 -0.044 0.000 0.975 99 K HN 0.777 nan 8.250 nan 0.000 0.475 100 C N 0.289 119.576 119.300 -0.021 0.000 3.336 100 C HA 0.334 4.794 4.460 0.000 0.000 0.291 100 C C 0.846 175.803 174.990 -0.055 0.000 1.363 100 C CA -0.345 58.687 59.018 0.022 0.000 1.737 100 C CB -1.096 26.709 27.740 0.109 0.000 2.274 100 C HN 0.985 nan 8.230 nan 0.000 0.663 101 G N 1.419 110.083 108.800 -0.227 0.000 2.697 101 G HA2 0.052 4.012 3.960 0.000 0.000 0.181 101 G HA3 0.052 4.012 3.960 0.000 0.000 0.181 101 G C -0.536 174.250 174.900 -0.189 0.000 0.306 101 G CA 0.471 45.264 45.100 -0.511 0.000 1.011 101 G HN 1.373 nan 8.290 nan 0.000 0.465 102 F N -1.257 118.676 119.950 -0.027 0.000 2.174 102 F HA -0.099 4.428 4.527 0.000 0.000 0.525 102 F C 0.635 176.418 175.800 -0.028 0.000 1.292 102 F CA 0.206 58.192 58.000 -0.023 0.000 1.681 102 F CB -1.042 37.950 39.000 -0.012 0.000 2.687 102 F HN 0.959 nan 8.300 nan 0.000 0.724 103 R N 2.387 122.951 120.500 0.106 0.000 2.449 103 R HA 0.578 4.918 4.340 0.000 0.000 0.296 103 R C 1.369 177.706 176.300 0.062 0.000 1.047 103 R CA 0.640 56.768 56.100 0.047 0.000 1.018 103 R CB 0.971 31.275 30.300 0.006 0.000 0.962 103 R HN 0.698 nan 8.270 nan 0.000 0.428 104 A N 4.646 127.490 122.820 0.041 0.000 1.859 104 A HA -0.228 4.092 4.320 0.000 0.000 0.218 104 A C 2.046 179.643 177.584 0.023 0.000 1.209 104 A CA 2.100 54.156 52.037 0.031 0.000 0.639 104 A CB -1.631 17.381 19.000 0.019 0.000 0.835 104 A HN 0.968 nan 8.150 nan 0.000 0.450 105 G N 0.171 108.979 108.800 0.014 0.000 2.514 105 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 105 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 105 G C 0.973 175.880 174.900 0.012 0.000 1.198 105 G CA 1.587 46.692 45.100 0.009 0.000 0.780 105 G HN 0.739 nan 8.290 nan 0.000 0.565 106 D N -1.316 119.094 120.400 0.017 0.000 2.402 106 D HA -0.000 4.640 4.640 0.000 0.000 0.216 106 D C 0.648 176.972 176.300 0.040 0.000 1.128 106 D CA -0.441 53.571 54.000 0.019 0.000 0.833 106 D CB -1.254 39.553 40.800 0.011 0.000 0.971 106 D HN 0.425 nan 8.370 nan 0.000 0.503 107 N N 0.139 118.875 118.700 0.059 0.000 2.669 107 N HA -0.250 4.490 4.740 0.000 0.000 0.266 107 N C -0.982 174.625 175.510 0.163 0.000 1.024 107 N CA 0.308 53.427 53.050 0.116 0.000 0.766 107 N CB -0.917 37.608 38.487 0.063 0.000 0.898 107 N HN 0.420 nan 8.380 nan 0.000 0.548 108 A N 2.394 125.286 122.820 0.121 0.000 2.287 108 A HA 0.544 4.864 4.320 0.000 0.000 0.317 108 A C -2.186 175.388 177.584 -0.015 0.000 1.220 108 A CA -1.370 50.704 52.037 0.062 0.000 0.835 108 A CB 1.090 20.095 19.000 0.008 0.000 1.180 108 A HN 0.324 nan 8.150 nan 0.000 0.500 109 P HA 0.004 nan 4.420 nan 0.000 0.260 109 P C -0.580 176.540 177.300 -0.300 0.000 1.172 109 P CA 0.763 63.618 63.100 -0.408 0.000 0.760 109 P CB 0.386 31.928 31.700 -0.262 0.000 0.773 110 M N 2.137 121.519 119.600 -0.363 0.000 2.777 110 M HA 0.740 5.220 4.480 0.000 0.000 0.307 110 M C -0.140 176.027 176.300 -0.222 0.000 1.228 110 M CA -0.923 54.230 55.300 -0.246 0.000 0.871 110 M CB 2.453 34.917 32.600 -0.227 0.000 1.721 110 M HN 0.413 nan 8.290 nan 0.000 0.487 111 A N 1.187 123.880 122.820 -0.211 0.000 2.540 111 A HA 0.687 5.007 4.320 0.000 0.000 0.297 111 A C -2.077 175.399 177.584 -0.179 0.000 1.056 111 A CA -0.618 51.336 52.037 -0.140 0.000 0.700 111 A CB 1.012 19.970 19.000 -0.070 0.000 1.280 111 A HN 0.682 nan 8.150 nan 0.000 0.398 112 Y N 0.962 121.247 120.300 -0.025 0.000 2.299 112 Y HA 0.602 5.152 4.550 -0.000 0.000 0.326 112 Y C 0.440 176.339 175.900 -0.002 0.000 1.164 112 Y CA 0.024 58.119 58.100 -0.010 0.000 1.234 112 Y CB 1.395 39.852 38.460 -0.005 0.000 1.219 112 Y HN 0.645 nan 8.280 nan 0.000 0.497 113 I N 4.008 124.680 120.570 0.169 0.000 2.466 113 I HA 0.389 4.559 4.170 0.000 0.000 0.289 113 I C -1.327 174.861 176.117 0.117 0.000 1.026 113 I CA -0.501 60.866 61.300 0.112 0.000 1.078 113 I CB 1.282 39.326 38.000 0.073 0.000 1.249 113 I HN 0.848 nan 8.210 nan 0.000 0.429 114 E N 7.239 127.498 120.200 0.098 0.000 2.343 114 E HA 0.502 4.852 4.350 0.000 0.000 0.270 114 E C -1.568 175.095 176.600 0.105 0.000 0.895 114 E CA -1.019 55.441 56.400 0.099 0.000 0.767 114 E CB 2.267 32.015 29.700 0.080 0.000 1.248 114 E HN 0.533 nan 8.360 nan 0.000 0.440 115 L N 1.655 122.961 121.223 0.138 0.000 2.461 115 L HA 0.124 4.465 4.340 0.000 0.000 0.272 115 L C 0.455 177.480 176.870 0.259 0.000 1.197 115 L CA -0.681 54.292 54.840 0.222 0.000 0.836 115 L CB 0.993 43.228 42.059 0.293 0.000 1.105 115 L HN 0.521 nan 8.230 nan 0.000 0.477 116 V N 3.157 123.301 119.914 0.384 0.000 2.071 116 V HA 0.209 4.329 4.120 0.000 0.000 0.254 116 V C -0.347 175.870 176.094 0.205 0.000 1.456 116 V CA 0.827 63.289 62.300 0.270 0.000 1.383 116 V CB -0.913 31.051 31.823 0.235 0.000 1.433 116 V HN 1.121 nan 8.190 nan 0.000 0.499 117 D N 2.286 122.753 120.400 0.111 0.000 1.641 117 D HA 0.005 4.645 4.640 0.000 0.000 0.373 117 D C 1.177 177.484 176.300 0.011 0.000 1.373 117 D CA 0.222 54.235 54.000 0.020 0.000 0.662 117 D CB -0.197 40.558 40.800 -0.075 0.000 3.191 117 D HN 0.315 nan 8.370 nan 0.000 0.201 118 R N -0.589 119.918 120.500 0.011 0.000 1.188 118 R HA -0.275 4.065 4.340 0.000 0.000 0.019 118 R C 1.303 177.602 176.300 -0.001 0.000 0.960 118 R CA 2.066 58.177 56.100 0.019 0.000 1.987 118 R CB -2.242 28.075 30.300 0.027 0.000 0.134 118 R HN 0.562 nan 8.270 nan 0.000 0.732 119 S N 0.351 116.047 115.700 -0.008 0.000 4.157 119 S HA -0.361 4.109 4.470 0.000 0.000 0.538 119 S C 0.372 174.972 174.600 -0.000 0.000 1.820 119 S CA 2.980 61.174 58.200 -0.009 0.000 4.198 119 S CB -0.913 62.275 63.200 -0.019 0.000 0.638 119 S HN 0.635 nan 8.310 nan 0.000 0.457 120 E N 0.000 120.200 120.200 0.000 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.406 56.400 0.009 0.000 0.976 120 E CB 0.000 29.712 29.700 0.021 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440