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 1ui9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRGIRGAIT VEEDTPEAIH QATRELLLKM LEANGIQSYE ELAAVIFTVT DATA SEQUENCE EDLTFAFPAE AARQIGMHRV PLLSAREVPV PGSLPRVIRV LALWNTDTPQ DATA SEQUENCE DRVRHVYLRE AVRLRP 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 0.000 176.246 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 V N 4.068 123.945 119.914 -0.061 0.000 2.735 2 V HA 0.768 4.893 4.120 0.009 0.000 0.310 2 V C -0.810 175.271 176.094 -0.023 0.000 1.061 2 V CA -0.838 61.438 62.300 -0.041 0.000 0.913 2 V CB 2.202 34.026 31.823 0.002 0.000 1.005 2 V HN 0.769 nan 8.190 nan 0.000 0.428 3 R N 2.152 122.657 120.500 0.008 0.000 2.561 3 R HA 0.588 4.934 4.340 0.009 0.000 0.297 3 R C 0.060 176.470 176.300 0.184 0.000 0.969 3 R CA -0.470 55.675 56.100 0.076 0.000 0.879 3 R CB 2.033 32.358 30.300 0.043 0.000 1.178 3 R HN 0.919 nan 8.270 nan 0.000 0.445 4 G N 2.645 111.544 108.800 0.165 0.000 2.444 4 G HA2 0.543 4.508 3.960 0.009 0.000 0.268 4 G HA3 0.543 4.508 3.960 0.009 0.000 0.268 4 G C -0.161 174.892 174.900 0.255 0.000 1.203 4 G CA -0.460 44.742 45.100 0.170 0.000 0.835 4 G HN 0.452 nan 8.290 nan 0.000 0.543 5 I N 1.732 122.421 120.570 0.197 0.000 2.436 5 I HA 0.411 4.587 4.170 0.009 0.000 0.289 5 I C -0.192 176.043 176.117 0.196 0.000 1.010 5 I CA -1.004 60.419 61.300 0.204 0.000 1.098 5 I CB 2.011 40.022 38.000 0.019 0.000 1.266 5 I HN 0.177 nan 8.210 nan 0.000 0.434 6 R N 3.376 124.124 120.500 0.414 0.000 2.540 6 R HA 0.807 5.153 4.340 0.009 0.000 0.287 6 R C -0.215 176.098 176.300 0.022 0.000 0.980 6 R CA -0.731 55.460 56.100 0.151 0.000 0.966 6 R CB 2.019 32.378 30.300 0.098 0.000 1.106 6 R HN 0.899 nan 8.270 nan 0.000 0.480 7 G N -0.559 108.140 108.800 -0.170 0.000 2.696 7 G HA2 0.719 4.685 3.960 0.009 0.000 0.295 7 G HA3 0.719 4.685 3.960 0.009 0.000 0.295 7 G C -1.754 172.888 174.900 -0.430 0.000 1.398 7 G CA -0.298 44.614 45.100 -0.312 0.000 0.920 7 G HN 0.636 nan 8.290 nan 0.000 0.492 8 A N 0.338 122.837 122.820 -0.535 0.000 2.566 8 A HA 0.823 5.148 4.320 0.009 0.000 0.297 8 A C -1.520 175.946 177.584 -0.196 0.000 1.059 8 A CA -0.463 51.361 52.037 -0.356 0.000 0.691 8 A CB 1.439 20.176 19.000 -0.438 0.000 1.282 8 A HN 1.593 nan 8.150 nan 0.000 0.401 9 I N 1.183 121.703 120.570 -0.084 0.000 2.841 9 I HA 0.685 4.860 4.170 0.009 0.000 0.298 9 I C -0.240 175.870 176.117 -0.012 0.000 1.304 9 I CA -0.228 61.051 61.300 -0.035 0.000 1.019 9 I CB 2.563 40.542 38.000 -0.034 0.000 1.282 9 I HN 0.937 nan 8.210 nan 0.000 0.432 10 T N 3.453 118.009 114.554 0.003 0.000 2.952 10 T HA 0.784 5.139 4.350 0.009 0.000 0.286 10 T C -0.506 174.196 174.700 0.003 0.000 1.024 10 T CA -0.638 61.465 62.100 0.005 0.000 1.029 10 T CB 1.730 70.607 68.868 0.015 0.000 1.094 10 T HN 0.595 nan 8.240 nan 0.000 0.515 11 V N -0.607 119.308 119.914 0.002 0.000 2.735 11 V HA 0.606 4.731 4.120 0.009 0.000 0.310 11 V C 0.575 176.673 176.094 0.007 0.000 1.061 11 V CA -0.905 61.398 62.300 0.004 0.000 0.913 11 V CB 1.886 33.710 31.823 0.002 0.000 1.005 11 V HN 0.863 nan 8.190 nan 0.000 0.428 12 E N 1.527 121.733 120.200 0.010 0.000 2.285 12 E HA 0.123 4.479 4.350 0.009 0.000 0.194 12 E C 0.236 176.842 176.600 0.010 0.000 0.997 12 E CA 0.808 57.215 56.400 0.010 0.000 0.845 12 E CB 0.417 30.123 29.700 0.011 0.000 0.782 12 E HN 0.912 nan 8.360 nan 0.000 0.491 13 E N 0.166 120.374 120.200 0.012 0.000 2.367 13 E HA 0.153 4.508 4.350 0.009 0.000 0.273 13 E C -1.209 175.401 176.600 0.017 0.000 0.903 13 E CA -0.596 55.813 56.400 0.015 0.000 0.764 13 E CB 1.458 31.169 29.700 0.019 0.000 1.252 13 E HN -0.210 nan 8.360 nan 0.000 0.446 14 D N 2.262 122.673 120.400 0.019 0.000 2.517 14 D HA 0.100 4.746 4.640 0.009 0.000 0.220 14 D C -1.114 175.218 176.300 0.054 0.000 1.158 14 D CA 0.062 54.075 54.000 0.022 0.000 0.992 14 D CB -0.077 40.728 40.800 0.009 0.000 1.058 14 D HN 0.437 nan 8.370 nan 0.000 0.516 15 T N 0.193 114.781 114.554 0.057 0.000 2.903 15 T HA 0.468 4.824 4.350 0.009 0.000 0.299 15 T C -2.183 172.573 174.700 0.093 0.000 1.093 15 T CA -1.828 60.321 62.100 0.082 0.000 1.002 15 T CB 2.019 70.920 68.868 0.056 0.000 1.127 15 T HN -0.209 nan 8.240 nan 0.000 0.488 16 P HA -0.033 nan 4.420 nan 0.000 0.216 16 P C 1.119 178.510 177.300 0.151 0.000 1.150 16 P CA 1.043 64.250 63.100 0.178 0.000 0.837 16 P CB 0.141 32.004 31.700 0.272 0.000 0.786 17 E N -0.138 120.119 120.200 0.096 0.000 2.051 17 E HA -0.149 4.206 4.350 0.009 0.000 0.192 17 E C 2.175 178.837 176.600 0.103 0.000 0.991 17 E CA 1.649 58.097 56.400 0.080 0.000 0.799 17 E CB -1.231 28.491 29.700 0.037 0.000 0.748 17 E HN 0.131 nan 8.360 nan 0.000 0.449 18 A N 0.600 123.463 122.820 0.072 0.000 1.902 18 A HA -0.162 4.164 4.320 0.009 0.000 0.217 18 A C 2.264 179.880 177.584 0.053 0.000 1.181 18 A CA 1.294 53.364 52.037 0.054 0.000 0.623 18 A CB -0.682 18.340 19.000 0.036 0.000 0.818 18 A HN 0.202 nan 8.150 nan 0.000 0.443 19 I N -1.493 119.111 120.570 0.056 0.000 2.252 19 I HA -0.251 3.925 4.170 0.009 0.000 0.245 19 I C 2.484 178.623 176.117 0.037 0.000 1.102 19 I CA 1.776 63.091 61.300 0.025 0.000 1.385 19 I CB -0.475 37.524 38.000 -0.002 0.000 1.064 19 I HN 0.560 nan 8.210 nan 0.000 0.414 20 H N 0.759 119.834 119.070 0.007 0.000 2.293 20 H HA -0.223 4.335 4.556 0.003 0.000 0.300 20 H C 2.332 177.657 175.328 -0.004 0.000 1.082 20 H CA 1.949 58.001 56.048 0.007 0.000 1.308 20 H CB -0.013 29.770 29.762 0.034 0.000 1.375 20 H HN 0.168 nan 8.280 nan 0.000 0.495 21 Q N 0.677 120.536 119.800 0.098 0.000 2.084 21 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 21 Q C 2.412 178.395 176.000 -0.028 0.000 0.978 21 Q CA 1.658 57.482 55.803 0.035 0.000 0.844 21 Q CB -0.541 28.239 28.738 0.071 0.000 0.898 21 Q HN 0.600 nan 8.270 nan 0.000 0.426 22 A N 0.013 122.822 122.820 -0.018 0.000 1.877 22 A HA -0.150 4.176 4.320 0.009 0.000 0.216 22 A C 2.334 179.888 177.584 -0.050 0.000 1.186 22 A CA 2.078 54.099 52.037 -0.026 0.000 0.620 22 A CB -0.992 17.998 19.000 -0.016 0.000 0.822 22 A HN 0.508 nan 8.150 nan 0.000 0.443 23 T N -0.748 113.756 114.554 -0.083 0.000 2.746 23 T HA -0.164 4.192 4.350 0.009 0.000 0.267 23 T C 2.073 176.718 174.700 -0.091 0.000 1.039 23 T CA 1.548 63.594 62.100 -0.090 0.000 1.142 23 T CB -0.244 68.518 68.868 -0.177 0.000 0.866 23 T HN 0.556 nan 8.240 nan 0.000 0.444 24 R N 0.902 121.304 120.500 -0.164 0.000 2.073 24 R HA -0.121 4.224 4.340 0.009 0.000 0.234 24 R C 2.481 178.742 176.300 -0.066 0.000 1.134 24 R CA 1.811 57.827 56.100 -0.140 0.000 0.952 24 R CB -0.208 29.979 30.300 -0.189 0.000 0.850 24 R HN 0.511 nan 8.270 nan 0.000 0.433 25 E N 0.163 120.332 120.200 -0.051 0.000 2.085 25 E HA -0.235 4.120 4.350 0.009 0.000 0.194 25 E C 1.998 178.582 176.600 -0.028 0.000 0.994 25 E CA 1.362 57.745 56.400 -0.029 0.000 0.801 25 E CB -0.090 29.599 29.700 -0.019 0.000 0.743 25 E HN 0.277 nan 8.360 nan 0.000 0.453 26 L N 0.881 122.086 121.223 -0.031 0.000 2.017 26 L HA -0.148 4.198 4.340 0.009 0.000 0.208 26 L C 2.194 179.043 176.870 -0.035 0.000 1.073 26 L CA 1.525 56.345 54.840 -0.034 0.000 0.745 26 L CB -0.479 41.561 42.059 -0.032 0.000 0.894 26 L HN 0.219 nan 8.230 nan 0.000 0.432 27 L N -1.169 120.042 121.223 -0.020 0.000 2.012 27 L HA -0.267 4.079 4.340 0.009 0.000 0.210 27 L C 2.561 179.412 176.870 -0.032 0.000 1.073 27 L CA 1.519 56.344 54.840 -0.026 0.000 0.748 27 L CB -0.614 41.439 42.059 -0.009 0.000 0.891 27 L HN 0.317 nan 8.230 nan 0.000 0.431 28 L N -0.482 120.729 121.223 -0.020 0.000 2.046 28 L HA -0.234 4.111 4.340 0.009 0.000 0.208 28 L C 2.632 179.486 176.870 -0.028 0.000 1.077 28 L CA 1.435 56.269 54.840 -0.010 0.000 0.747 28 L CB -0.458 41.598 42.059 -0.004 0.000 0.896 28 L HN 0.231 nan 8.230 nan 0.000 0.432 29 K N -0.467 119.913 120.400 -0.033 0.000 2.148 29 K HA -0.100 4.226 4.320 0.009 0.000 0.204 29 K C 2.135 178.699 176.600 -0.060 0.000 1.050 29 K CA 1.172 57.437 56.287 -0.037 0.000 0.942 29 K CB -0.092 32.392 32.500 -0.026 0.000 0.724 29 K HN 0.270 nan 8.250 nan 0.000 0.446 30 M N 0.637 120.192 119.600 -0.075 0.000 2.175 30 M HA -0.149 4.337 4.480 0.009 0.000 0.264 30 M C 2.024 178.225 176.300 -0.165 0.000 1.063 30 M CA 1.500 56.733 55.300 -0.113 0.000 1.119 30 M CB -0.236 32.294 32.600 -0.117 0.000 1.377 30 M HN 0.097 nan 8.290 nan 0.000 0.415 31 L N -0.471 120.669 121.223 -0.138 0.000 2.027 31 L HA -0.187 4.158 4.340 0.009 0.000 0.206 31 L C 2.504 179.285 176.870 -0.148 0.000 1.074 31 L CA 1.364 56.106 54.840 -0.164 0.000 0.745 31 L CB -0.717 41.302 42.059 -0.066 0.000 0.898 31 L HN 0.354 nan 8.230 nan 0.000 0.433 32 E N 0.630 120.774 120.200 -0.093 0.000 2.051 32 E HA -0.248 4.107 4.350 0.009 0.000 0.192 32 E C 2.214 178.771 176.600 -0.072 0.000 0.991 32 E CA 1.223 57.581 56.400 -0.069 0.000 0.799 32 E CB -0.027 29.647 29.700 -0.043 0.000 0.748 32 E HN 0.433 nan 8.360 nan 0.000 0.449 33 A N 0.960 123.733 122.820 -0.079 0.000 2.019 33 A HA -0.139 4.186 4.320 0.009 0.000 0.219 33 A C 1.680 179.215 177.584 -0.082 0.000 1.164 33 A CA 1.358 53.356 52.037 -0.066 0.000 0.644 33 A CB -0.265 18.699 19.000 -0.060 0.000 0.805 33 A HN 0.283 nan 8.150 nan 0.000 0.449 34 N N -0.908 117.700 118.700 -0.154 0.000 2.214 34 N HA 0.160 4.905 4.740 0.009 0.000 0.214 34 N C 0.897 176.336 175.510 -0.119 0.000 1.132 34 N CA 0.721 53.663 53.050 -0.180 0.000 0.856 34 N CB 0.507 38.697 38.487 -0.495 0.000 1.020 34 N HN 0.533 nan 8.380 nan 0.000 0.509 35 G N 1.850 110.600 108.800 -0.084 0.000 2.283 35 G HA2 -0.286 3.679 3.960 0.009 0.000 0.280 35 G HA3 -0.286 3.679 3.960 0.009 0.000 0.280 35 G C 0.137 175.014 174.900 -0.038 0.000 1.029 35 G CA -0.013 45.067 45.100 -0.034 0.000 0.840 35 G HN 0.384 nan 8.290 nan 0.000 0.505 36 I N 0.329 120.813 120.570 -0.144 0.000 2.517 36 I HA 0.054 4.230 4.170 0.009 0.000 0.285 36 I C 1.586 177.652 176.117 -0.085 0.000 1.106 36 I CA -0.271 60.947 61.300 -0.137 0.000 1.402 36 I CB 1.011 38.813 38.000 -0.329 0.000 1.399 36 I HN 0.151 nan 8.210 nan 0.000 0.535 37 Q N 3.386 123.166 119.800 -0.034 0.000 2.250 37 Q HA 0.077 4.423 4.340 0.009 0.000 0.200 37 Q C 0.648 176.577 176.000 -0.119 0.000 0.941 37 Q CA 0.568 56.335 55.803 -0.061 0.000 0.872 37 Q CB 0.515 29.242 28.738 -0.018 0.000 0.965 37 Q HN 0.676 nan 8.270 nan 0.000 0.480 38 S N -1.229 114.416 115.700 -0.091 0.000 2.549 38 S HA 0.347 4.823 4.470 0.009 0.000 0.280 38 S C -0.220 174.354 174.600 -0.044 0.000 1.109 38 S CA -0.594 57.523 58.200 -0.138 0.000 0.905 38 S CB 0.673 63.846 63.200 -0.045 0.000 1.081 38 S HN 0.041 nan 8.310 nan 0.000 0.477 39 Y N 1.898 122.200 120.300 0.002 0.000 2.497 39 Y HA 0.083 4.638 4.550 0.008 0.000 0.292 39 Y C 2.050 177.965 175.900 0.025 0.000 1.137 39 Y CA 0.767 58.865 58.100 -0.003 0.000 1.285 39 Y CB -0.490 37.967 38.460 -0.004 0.000 0.991 39 Y HN 0.740 nan 8.280 nan 0.000 0.556 40 E N 0.211 120.512 120.200 0.168 0.000 2.401 40 E HA -0.189 4.166 4.350 0.009 0.000 0.199 40 E C 1.395 178.074 176.600 0.133 0.000 1.023 40 E CA 0.927 57.403 56.400 0.127 0.000 0.859 40 E CB -0.152 29.600 29.700 0.087 0.000 0.780 40 E HN 0.641 nan 8.360 nan 0.000 0.523 41 E N 0.297 120.598 120.200 0.167 0.000 2.358 41 E HA 0.002 4.358 4.350 0.009 0.000 0.195 41 E C 0.146 176.917 176.600 0.285 0.000 1.010 41 E CA 0.128 56.675 56.400 0.246 0.000 0.856 41 E CB 0.209 30.126 29.700 0.361 0.000 0.795 41 E HN 0.209 nan 8.360 nan 0.000 0.504 42 L N 0.799 122.135 121.223 0.189 0.000 2.265 42 L HA 0.231 4.577 4.340 0.009 0.000 0.288 42 L C 1.162 178.092 176.870 0.099 0.000 1.058 42 L CA -0.562 54.362 54.840 0.140 0.000 0.809 42 L CB 1.264 43.358 42.059 0.059 0.000 1.179 42 L HN 0.027 nan 8.230 nan 0.000 0.429 43 A N 3.627 126.505 122.820 0.096 0.000 1.897 43 A HA 0.414 4.740 4.320 0.009 0.000 0.215 43 A C 0.958 178.561 177.584 0.031 0.000 1.181 43 A CA 1.421 53.494 52.037 0.060 0.000 0.620 43 A CB -0.024 19.009 19.000 0.055 0.000 0.821 43 A HN 0.836 nan 8.150 nan 0.000 0.443 44 A N -3.025 119.802 122.820 0.013 0.000 2.544 44 A HA 0.544 4.870 4.320 0.009 0.000 0.291 44 A C -1.573 175.967 177.584 -0.074 0.000 1.055 44 A CA -0.131 51.892 52.037 -0.023 0.000 0.651 44 A CB 0.399 19.390 19.000 -0.014 0.000 1.296 44 A HN 0.712 nan 8.150 nan 0.000 0.431 45 V N 1.036 120.869 119.914 -0.135 0.000 2.623 45 V HA 0.535 4.661 4.120 0.009 0.000 0.304 45 V C -0.781 175.098 176.094 -0.358 0.000 1.054 45 V CA -0.173 61.955 62.300 -0.288 0.000 0.882 45 V CB 1.592 33.172 31.823 -0.404 0.000 1.002 45 V HN 0.701 nan 8.190 nan 0.000 0.424 46 I N 4.609 124.957 120.570 -0.371 0.000 2.474 46 I HA 0.574 4.750 4.170 0.009 0.000 0.294 46 I C -1.018 174.879 176.117 -0.367 0.000 1.005 46 I CA -0.330 60.817 61.300 -0.256 0.000 1.113 46 I CB 1.769 39.706 38.000 -0.105 0.000 1.289 46 I HN 0.406 nan 8.210 nan 0.000 0.436 47 F N 2.519 122.454 119.950 -0.025 0.000 2.538 47 F HA 0.617 5.151 4.527 0.012 0.000 0.325 47 F C 0.501 176.283 175.800 -0.030 0.000 1.066 47 F CA -0.650 57.330 58.000 -0.034 0.000 0.946 47 F CB 2.254 41.231 39.000 -0.037 0.000 1.199 47 F HN 0.349 nan 8.300 nan 0.000 0.473 48 T N -0.767 113.888 114.554 0.168 0.000 2.876 48 T HA 0.831 5.186 4.350 0.009 0.000 0.289 48 T C -1.342 173.391 174.700 0.055 0.000 1.014 48 T CA -0.756 61.392 62.100 0.080 0.000 0.986 48 T CB 1.504 70.395 68.868 0.039 0.000 1.021 48 T HN 0.389 nan 8.240 nan 0.000 0.458 49 V N 2.964 122.886 119.914 0.013 0.000 2.656 49 V HA 0.612 4.737 4.120 0.009 0.000 0.307 49 V C 0.790 176.866 176.094 -0.030 0.000 1.051 49 V CA -0.928 61.359 62.300 -0.023 0.000 0.893 49 V CB 2.017 33.801 31.823 -0.065 0.000 0.999 49 V HN 1.254 nan 8.190 nan 0.000 0.426 50 T N 0.027 114.563 114.554 -0.031 0.000 2.868 50 T HA 0.208 4.563 4.350 0.009 0.000 0.292 50 T C 1.062 175.733 174.700 -0.048 0.000 1.028 50 T CA 0.011 62.093 62.100 -0.030 0.000 1.059 50 T CB 0.868 69.724 68.868 -0.021 0.000 0.991 50 T HN 0.906 nan 8.240 nan 0.000 0.531 51 E N 0.480 120.653 120.200 -0.045 0.000 2.401 51 E HA -0.161 4.194 4.350 0.009 0.000 0.199 51 E C 0.640 177.201 176.600 -0.064 0.000 1.023 51 E CA 1.053 57.419 56.400 -0.057 0.000 0.859 51 E CB -0.350 29.323 29.700 -0.046 0.000 0.780 51 E HN 0.819 nan 8.360 nan 0.000 0.523 52 D N 0.831 121.200 120.400 -0.052 0.000 2.328 52 D HA 0.048 4.694 4.640 0.009 0.000 0.226 52 D C 0.181 176.445 176.300 -0.059 0.000 1.066 52 D CA 0.072 54.043 54.000 -0.049 0.000 0.861 52 D CB -0.036 40.746 40.800 -0.031 0.000 0.912 52 D HN 0.204 nan 8.370 nan 0.000 0.521 53 L N 0.126 121.300 121.223 -0.081 0.000 2.322 53 L HA 0.359 4.705 4.340 0.009 0.000 0.281 53 L C 0.728 177.499 176.870 -0.165 0.000 1.014 53 L CA -0.448 54.333 54.840 -0.098 0.000 0.815 53 L CB 2.199 44.204 42.059 -0.091 0.000 1.247 53 L HN -0.152 nan 8.230 nan 0.000 0.421 54 T N 1.082 115.514 114.554 -0.203 0.000 3.252 54 T HA 0.167 4.523 4.350 0.009 0.000 0.233 54 T C 0.324 174.673 174.700 -0.584 0.000 0.975 54 T CA 0.620 62.479 62.100 -0.402 0.000 1.318 54 T CB -0.039 68.556 68.868 -0.455 0.000 1.014 54 T HN 0.159 nan 8.240 nan 0.000 0.418 55 F N 2.756 122.568 119.950 -0.230 0.000 2.605 55 F HA 0.601 5.133 4.527 0.007 0.000 0.352 55 F C 0.522 175.893 175.800 -0.716 0.000 1.236 55 F CA -1.213 56.519 58.000 -0.447 0.000 1.267 55 F CB -0.415 38.498 39.000 -0.146 0.000 1.632 55 F HN 0.130 nan 8.300 nan 0.000 0.639 56 A N 2.305 124.718 122.820 -0.678 0.000 2.249 56 A HA 0.669 4.995 4.320 0.009 0.000 0.314 56 A C -0.839 176.345 177.584 -0.668 0.000 1.290 56 A CA -0.326 51.401 52.037 -0.516 0.000 0.893 56 A CB -0.145 18.677 19.000 -0.298 0.000 1.165 56 A HN 0.443 nan 8.150 nan 0.000 0.530 57 F N 4.434 124.367 119.950 -0.029 0.000 2.530 57 F HA 0.294 4.823 4.527 0.003 0.000 0.318 57 F C -1.398 174.315 175.800 -0.145 0.000 1.356 57 F CA -1.965 56.003 58.000 -0.054 0.000 1.135 57 F CB 0.981 39.990 39.000 0.015 0.000 1.315 57 F HN 0.482 nan 8.300 nan 0.000 0.549 58 P HA -0.254 nan 4.420 nan 0.000 0.217 58 P C 1.561 178.544 177.300 -0.527 0.000 1.148 58 P CA 1.640 64.408 63.100 -0.553 0.000 0.828 58 P CB 0.353 31.383 31.700 -1.117 0.000 0.783 59 A N 0.619 123.241 122.820 -0.330 0.000 1.972 59 A HA -0.180 4.146 4.320 0.009 0.000 0.219 59 A C 2.225 179.790 177.584 -0.031 0.000 1.169 59 A CA 1.443 53.416 52.037 -0.107 0.000 0.635 59 A CB -0.920 18.086 19.000 0.009 0.000 0.810 59 A HN 0.081 nan 8.150 nan 0.000 0.446 60 E N -0.084 120.135 120.200 0.031 0.000 2.204 60 E HA -0.068 4.287 4.350 0.009 0.000 0.194 60 E C 2.228 178.893 176.600 0.110 0.000 0.989 60 E CA 1.070 57.526 56.400 0.093 0.000 0.824 60 E CB -0.499 29.290 29.700 0.148 0.000 0.756 60 E HN 0.608 nan 8.360 nan 0.000 0.477 61 A N 1.296 124.076 122.820 -0.065 0.000 1.897 61 A HA 0.018 4.343 4.320 0.009 0.000 0.215 61 A C 2.396 179.879 177.584 -0.169 0.000 1.181 61 A CA 1.638 53.474 52.037 -0.336 0.000 0.620 61 A CB -0.420 18.278 19.000 -0.503 0.000 0.821 61 A HN 0.252 nan 8.150 nan 0.000 0.443 62 A N 0.035 122.786 122.820 -0.116 0.000 1.930 62 A HA -0.146 4.179 4.320 0.009 0.000 0.217 62 A C 2.235 179.692 177.584 -0.211 0.000 1.175 62 A CA 1.722 53.687 52.037 -0.120 0.000 0.627 62 A CB -0.480 18.514 19.000 -0.010 0.000 0.815 62 A HN 0.589 nan 8.150 nan 0.000 0.443 63 R N -0.363 120.034 120.500 -0.172 0.000 2.075 63 R HA -0.185 4.161 4.340 0.009 0.000 0.232 63 R C 2.329 178.474 176.300 -0.258 0.000 1.126 63 R CA 1.791 57.714 56.100 -0.295 0.000 0.963 63 R CB -0.398 29.855 30.300 -0.077 0.000 0.858 63 R HN 0.662 nan 8.270 nan 0.000 0.435 64 Q N 0.973 120.738 119.800 -0.060 0.000 2.135 64 Q HA -0.150 4.196 4.340 0.009 0.000 0.204 64 Q C 1.846 177.846 176.000 0.001 0.000 0.981 64 Q CA 1.996 57.814 55.803 0.024 0.000 0.856 64 Q CB -0.174 28.635 28.738 0.119 0.000 0.902 64 Q HN 0.712 nan 8.270 nan 0.000 0.425 65 I N -4.200 116.342 120.570 -0.047 0.000 3.749 65 I HA 0.379 4.555 4.170 0.009 0.000 0.314 65 I C 0.890 177.055 176.117 0.081 0.000 1.267 65 I CA 0.603 61.919 61.300 0.025 0.000 1.169 65 I CB 0.016 38.039 38.000 0.038 0.000 1.009 65 I HN 0.257 nan 8.210 nan 0.000 0.444 66 G N 1.998 110.741 108.800 -0.095 0.000 2.141 66 G HA2 -0.262 3.704 3.960 0.009 0.000 0.231 66 G HA3 -0.262 3.704 3.960 0.009 0.000 0.231 66 G C 0.336 175.126 174.900 -0.183 0.000 0.984 66 G CA 0.157 45.230 45.100 -0.045 0.000 0.660 66 G HN 0.450 nan 8.290 nan 0.000 0.525 67 M N 1.514 120.798 119.600 -0.527 0.000 2.866 67 M HA 0.221 4.706 4.480 0.009 0.000 0.231 67 M C 1.728 177.870 176.300 -0.265 0.000 1.302 67 M CA -0.210 54.761 55.300 -0.548 0.000 1.083 67 M CB -0.402 31.810 32.600 -0.647 0.000 1.499 67 M HN 0.257 nan 8.290 nan 0.000 0.451 68 H N 0.710 119.763 119.070 -0.028 0.000 2.353 68 H HA -0.060 4.501 4.556 0.009 0.000 0.298 68 H C 1.582 176.917 175.328 0.010 0.000 1.103 68 H CA 1.311 57.361 56.048 0.004 0.000 1.293 68 H CB 0.043 29.821 29.762 0.026 0.000 1.372 68 H HN 0.419 nan 8.280 nan 0.000 0.501 69 R N 0.994 121.577 120.500 0.139 0.000 2.317 69 R HA 0.136 4.482 4.340 0.009 0.000 0.208 69 R C 0.105 176.437 176.300 0.054 0.000 0.914 69 R CA -0.011 56.147 56.100 0.095 0.000 1.060 69 R CB 0.271 30.635 30.300 0.108 0.000 1.015 69 R HN 0.004 nan 8.270 nan 0.000 0.498 70 V N 5.156 125.076 119.914 0.010 0.000 2.406 70 V HA 0.173 4.298 4.120 0.009 0.000 0.272 70 V C -1.905 174.188 176.094 -0.002 0.000 1.043 70 V CA -1.854 60.438 62.300 -0.014 0.000 0.915 70 V CB 1.353 33.121 31.823 -0.092 0.000 0.988 70 V HN 0.025 nan 8.190 nan 0.000 0.466 71 P HA 0.259 nan 4.420 nan 0.000 0.271 71 P C -0.999 176.309 177.300 0.013 0.000 1.226 71 P CA 0.092 63.203 63.100 0.019 0.000 0.765 71 P CB 0.836 32.548 31.700 0.020 0.000 0.835 72 L N 3.403 124.654 121.223 0.047 0.000 2.354 72 L HA 0.667 5.013 4.340 0.009 0.000 0.269 72 L C -0.238 176.697 176.870 0.108 0.000 1.005 72 L CA -1.174 53.718 54.840 0.088 0.000 0.819 72 L CB 1.938 44.120 42.059 0.205 0.000 1.311 72 L HN 0.226 nan 8.230 nan 0.000 0.423 73 L N 0.882 122.181 121.223 0.126 0.000 2.445 73 L HA 0.632 4.977 4.340 0.009 0.000 0.262 73 L C -1.035 175.952 176.870 0.195 0.000 0.974 73 L CA 0.137 55.049 54.840 0.120 0.000 0.822 73 L CB 2.510 44.603 42.059 0.056 0.000 1.339 73 L HN 0.569 nan 8.230 nan 0.000 0.409 74 S N 2.763 118.559 115.700 0.161 0.000 2.561 74 S HA 0.957 5.432 4.470 0.009 0.000 0.303 74 S C -0.770 173.877 174.600 0.078 0.000 1.110 74 S CA -0.362 57.935 58.200 0.161 0.000 1.034 74 S CB 1.652 64.918 63.200 0.110 0.000 1.010 74 S HN 0.869 nan 8.310 nan 0.000 0.482 75 A N 2.371 125.231 122.820 0.067 0.000 2.423 75 A HA 0.815 5.140 4.320 0.009 0.000 0.304 75 A C -0.301 177.293 177.584 0.017 0.000 1.104 75 A CA -1.006 51.050 52.037 0.032 0.000 0.757 75 A CB 1.024 20.040 19.000 0.027 0.000 1.313 75 A HN 0.813 nan 8.150 nan 0.000 0.423 76 R N 0.820 121.320 120.500 -0.000 0.000 2.401 76 R HA 0.262 4.608 4.340 0.009 0.000 0.299 76 R C -0.106 176.192 176.300 -0.003 0.000 1.064 76 R CA -0.043 56.050 56.100 -0.011 0.000 1.000 76 R CB 0.380 30.668 30.300 -0.021 0.000 0.973 76 R HN 0.729 nan 8.270 nan 0.000 0.438 77 E N 3.366 123.564 120.200 -0.003 0.000 2.392 77 E HA 0.033 4.388 4.350 0.009 0.000 0.264 77 E C -0.782 175.816 176.600 -0.003 0.000 1.024 77 E CA -0.316 56.085 56.400 0.001 0.000 0.903 77 E CB 0.957 30.658 29.700 0.003 0.000 0.963 77 E HN 0.419 nan 8.360 nan 0.000 0.432 78 V N 7.861 127.775 119.914 -0.000 0.000 2.506 78 V HA 0.037 4.162 4.120 0.009 0.000 0.296 78 V C -1.567 174.525 176.094 -0.004 0.000 1.004 78 V CA -0.350 61.949 62.300 -0.002 0.000 1.150 78 V CB 0.072 31.895 31.823 -0.000 0.000 0.911 78 V HN 0.771 nan 8.190 nan 0.000 0.476 79 P HA 0.140 nan 4.420 nan 0.000 0.230 79 P C -0.283 177.012 177.300 -0.007 0.000 1.791 79 P CA -0.093 63.001 63.100 -0.010 0.000 1.020 79 P CB 0.174 31.865 31.700 -0.015 0.000 1.977 80 V N 4.569 124.480 119.914 -0.004 0.000 2.479 80 V HA 0.078 4.204 4.120 0.009 0.000 0.281 80 V C -1.728 174.364 176.094 -0.004 0.000 1.031 80 V CA -1.262 61.036 62.300 -0.003 0.000 1.038 80 V CB -0.057 31.765 31.823 -0.000 0.000 0.981 80 V HN 0.311 nan 8.190 nan 0.000 0.478 81 P HA 0.205 nan 4.420 nan 0.000 0.266 81 P C 0.998 178.297 177.300 -0.003 0.000 1.195 81 P CA 1.192 64.289 63.100 -0.004 0.000 0.768 81 P CB 0.579 32.276 31.700 -0.005 0.000 0.838 82 G N 1.669 110.467 108.800 -0.003 0.000 2.189 82 G HA2 -0.268 3.698 3.960 0.009 0.000 0.267 82 G HA3 -0.268 3.698 3.960 0.009 0.000 0.267 82 G C 0.456 175.357 174.900 0.001 0.000 0.975 82 G CA 0.459 45.558 45.100 -0.001 0.000 0.644 82 G HN 0.791 nan 8.290 nan 0.000 0.537 83 S N -0.393 115.308 115.700 0.001 0.000 2.608 83 S HA 0.614 5.089 4.470 0.009 0.000 0.261 83 S C 0.569 175.173 174.600 0.007 0.000 1.314 83 S CA -0.315 57.888 58.200 0.005 0.000 0.992 83 S CB 1.679 64.882 63.200 0.006 0.000 0.935 83 S HN 1.372 nan 8.310 nan 0.000 0.564 84 L N 2.926 124.156 121.223 0.013 0.000 2.667 84 L HA 0.218 4.564 4.340 0.009 0.000 0.278 84 L C -1.962 174.915 176.870 0.011 0.000 1.217 84 L CA -0.813 54.037 54.840 0.016 0.000 0.935 84 L CB -0.431 41.645 42.059 0.028 0.000 1.193 84 L HN 0.554 nan 8.230 nan 0.000 0.493 85 P HA 0.165 nan 4.420 nan 0.000 0.276 85 P C -0.873 176.427 177.300 0.000 0.000 1.244 85 P CA -0.544 62.557 63.100 0.001 0.000 0.801 85 P CB 0.579 32.278 31.700 -0.000 0.000 1.006 86 R N -1.029 119.466 120.500 -0.007 0.000 3.146 86 R HA -0.076 4.269 4.340 0.009 0.000 0.250 86 R C -0.675 175.620 176.300 -0.008 0.000 0.912 86 R CA 0.141 56.234 56.100 -0.012 0.000 0.633 86 R CB -2.297 27.998 30.300 -0.008 0.000 1.180 86 R HN 0.299 nan 8.270 nan 0.000 0.464 87 V N 2.806 122.715 119.914 -0.008 0.000 2.555 87 V HA 0.506 4.632 4.120 0.009 0.000 0.302 87 V C 0.521 176.610 176.094 -0.009 0.000 1.038 87 V CA -0.870 61.428 62.300 -0.004 0.000 0.887 87 V CB 2.309 34.137 31.823 0.009 0.000 0.991 87 V HN 0.202 nan 8.190 nan 0.000 0.434 88 I N 4.597 125.161 120.570 -0.010 0.000 2.362 88 I HA 0.539 4.714 4.170 0.009 0.000 0.289 88 I C 0.186 176.311 176.117 0.014 0.000 0.994 88 I CA -0.317 60.985 61.300 0.004 0.000 1.158 88 I CB 1.602 39.597 38.000 -0.008 0.000 1.315 88 I HN 0.594 nan 8.210 nan 0.000 0.451 89 R N 4.223 124.747 120.500 0.040 0.000 2.664 89 R HA 0.837 5.183 4.340 0.009 0.000 0.286 89 R C -1.077 175.248 176.300 0.041 0.000 0.967 89 R CA -0.817 55.285 56.100 0.003 0.000 0.933 89 R CB 2.798 33.094 30.300 -0.006 0.000 1.146 89 R HN 0.312 nan 8.270 nan 0.000 0.468 90 V N 2.916 122.801 119.914 -0.048 0.000 2.789 90 V HA 0.423 4.548 4.120 0.009 0.000 0.311 90 V C -1.269 174.741 176.094 -0.141 0.000 1.073 90 V CA -0.892 61.325 62.300 -0.138 0.000 0.921 90 V CB 2.092 33.820 31.823 -0.158 0.000 1.009 90 V HN 0.481 nan 8.190 nan 0.000 0.426 91 L N 4.243 125.355 121.223 -0.185 0.000 2.427 91 L HA 0.876 5.221 4.340 0.009 0.000 0.264 91 L C -0.009 176.779 176.870 -0.136 0.000 0.989 91 L CA -0.290 54.488 54.840 -0.105 0.000 0.865 91 L CB 1.031 43.051 42.059 -0.065 0.000 1.209 91 L HN 0.766 nan 8.230 nan 0.000 0.430 92 A N 5.783 128.545 122.820 -0.097 0.000 2.274 92 A HA 0.679 5.004 4.320 0.009 0.000 0.309 92 A C -0.680 176.915 177.584 0.017 0.000 1.226 92 A CA -0.460 51.525 52.037 -0.088 0.000 0.853 92 A CB 0.345 19.277 19.000 -0.114 0.000 1.146 92 A HN 0.715 nan 8.150 nan 0.000 0.518 93 L N 2.897 124.138 121.223 0.030 0.000 2.261 93 L HA 0.253 4.599 4.340 0.009 0.000 0.289 93 L C -0.730 176.250 176.870 0.182 0.000 1.059 93 L CA -0.279 54.616 54.840 0.092 0.000 0.816 93 L CB 0.655 42.743 42.059 0.048 0.000 1.191 93 L HN 0.816 nan 8.230 nan 0.000 0.431 94 W N 5.366 126.662 121.300 -0.008 0.000 2.376 94 W HA 0.317 4.985 4.660 0.012 0.000 0.312 94 W C -0.225 176.295 176.519 0.001 0.000 1.060 94 W CA -1.166 56.178 57.345 -0.003 0.000 1.221 94 W CB 0.899 30.356 29.460 -0.005 0.000 1.281 94 W HN 0.353 nan 8.180 nan 0.000 0.456 95 N N 4.745 123.516 118.700 0.118 0.000 2.402 95 N HA 0.173 4.918 4.740 0.009 0.000 0.252 95 N C -0.465 174.811 175.510 -0.390 0.000 1.118 95 N CA 0.475 53.472 53.050 -0.087 0.000 0.945 95 N CB 1.305 39.801 38.487 0.014 0.000 1.147 95 N HN 0.428 nan 8.380 nan 0.000 0.495 96 T N -0.198 114.026 114.554 -0.550 0.000 2.786 96 T HA 0.166 4.522 4.350 0.009 0.000 0.316 96 T C -0.905 173.515 174.700 -0.466 0.000 1.503 96 T CA -0.681 60.978 62.100 -0.735 0.000 1.019 96 T CB 0.773 68.576 68.868 -1.774 0.000 1.415 96 T HN 0.453 nan 8.240 nan 0.000 0.496 97 D N 0.197 120.381 120.400 -0.361 0.000 2.363 97 D HA 0.209 4.855 4.640 0.009 0.000 0.214 97 D C 0.431 176.600 176.300 -0.217 0.000 1.093 97 D CA -0.155 53.709 54.000 -0.226 0.000 0.837 97 D CB 0.060 40.772 40.800 -0.145 0.000 0.948 97 D HN 0.391 nan 8.370 nan 0.000 0.507 98 T N 2.777 117.134 114.554 -0.329 0.000 2.908 98 T HA 0.116 4.471 4.350 0.009 0.000 0.301 98 T C -2.282 172.339 174.700 -0.133 0.000 1.019 98 T CA -0.679 61.284 62.100 -0.228 0.000 1.152 98 T CB 0.747 69.428 68.868 -0.312 0.000 0.966 98 T HN 0.041 nan 8.240 nan 0.000 0.540 99 P HA 0.054 nan 4.420 nan 0.000 0.267 99 P C 0.860 178.160 177.300 -0.001 0.000 1.200 99 P CA -0.179 62.904 63.100 -0.029 0.000 0.772 99 P CB 0.502 32.194 31.700 -0.012 0.000 0.855 100 Q N 2.264 122.072 119.800 0.014 0.000 2.112 100 Q HA -0.264 4.082 4.340 0.009 0.000 0.206 100 Q C 0.935 176.983 176.000 0.080 0.000 0.987 100 Q CA 2.272 58.108 55.803 0.054 0.000 0.858 100 Q CB -0.259 28.509 28.738 0.049 0.000 0.905 100 Q HN 0.544 nan 8.270 nan 0.000 0.420 101 D N -1.219 119.214 120.400 0.056 0.000 2.371 101 D HA -0.125 4.520 4.640 0.009 0.000 0.221 101 D C 1.144 177.477 176.300 0.056 0.000 0.986 101 D CA 0.457 54.493 54.000 0.061 0.000 0.899 101 D CB 0.063 40.886 40.800 0.040 0.000 0.902 101 D HN 0.101 nan 8.370 nan 0.000 0.530 102 R N 0.191 120.720 120.500 0.049 0.000 2.334 102 R HA 0.238 4.583 4.340 0.009 0.000 0.212 102 R C 0.016 176.350 176.300 0.057 0.000 0.897 102 R CA -0.165 55.962 56.100 0.046 0.000 1.056 102 R CB 0.210 30.533 30.300 0.038 0.000 1.046 102 R HN 0.167 nan 8.270 nan 0.000 0.513 103 V N 3.765 123.712 119.914 0.055 0.000 2.572 103 V HA 0.076 4.202 4.120 0.009 0.000 0.291 103 V C 0.595 176.569 176.094 -0.200 0.000 1.039 103 V CA -0.091 62.216 62.300 0.011 0.000 1.055 103 V CB 0.804 32.637 31.823 0.017 0.000 0.969 103 V HN -0.006 nan 8.190 nan 0.000 0.482 104 R N 4.028 124.404 120.500 -0.207 0.000 2.207 104 R HA 0.403 4.748 4.340 0.009 0.000 0.334 104 R C -0.332 175.778 176.300 -0.317 0.000 1.013 104 R CA -0.425 55.554 56.100 -0.201 0.000 0.858 104 R CB 0.478 30.732 30.300 -0.077 0.000 1.094 104 R HN 0.685 nan 8.270 nan 0.000 0.457 105 H N 1.319 120.447 119.070 0.097 0.000 2.473 105 H HA 0.333 4.895 4.556 0.008 0.000 0.327 105 H C -0.168 175.258 175.328 0.164 0.000 1.105 105 H CA -0.633 55.494 56.048 0.132 0.000 1.280 105 H CB 1.880 31.774 29.762 0.220 0.000 1.450 105 H HN 0.105 nan 8.280 nan 0.000 0.492 106 V N 4.906 124.916 119.914 0.160 0.000 2.384 106 V HA 0.182 4.308 4.120 0.009 0.000 0.287 106 V C -0.800 175.257 176.094 -0.061 0.000 1.020 106 V CA -0.641 61.712 62.300 0.088 0.000 0.850 106 V CB 0.546 32.363 31.823 -0.010 0.000 0.987 106 V HN 0.631 nan 8.190 nan 0.000 0.436 107 Y N 5.361 125.682 120.300 0.035 0.000 2.326 107 Y HA 0.674 5.230 4.550 0.010 0.000 0.331 107 Y C -0.050 175.861 175.900 0.018 0.000 0.962 107 Y CA -0.538 57.578 58.100 0.027 0.000 1.167 107 Y CB 1.680 40.156 38.460 0.027 0.000 1.148 107 Y HN 0.449 nan 8.280 nan 0.000 0.463 108 L N 3.679 124.943 121.223 0.067 0.000 2.319 108 L HA 0.643 4.989 4.340 0.009 0.000 0.267 108 L C 0.383 177.283 176.870 0.049 0.000 1.011 108 L CA -1.041 53.829 54.840 0.050 0.000 0.818 108 L CB 1.875 43.941 42.059 0.012 0.000 1.316 108 L HN 0.758 nan 8.230 nan 0.000 0.432 109 R N 0.205 120.730 120.500 0.040 0.000 3.835 109 R HA -0.223 4.123 4.340 0.009 0.000 0.455 109 R C 0.887 177.214 176.300 0.044 0.000 0.241 109 R CA 1.308 57.428 56.100 0.034 0.000 1.439 109 R CB -0.878 29.436 30.300 0.023 0.000 0.987 109 R HN 0.664 nan 8.270 nan 0.000 0.570 110 E N 0.654 120.877 120.200 0.038 0.000 2.338 110 E HA -0.021 4.335 4.350 0.009 0.000 0.197 110 E C 1.771 178.408 176.600 0.063 0.000 1.007 110 E CA 1.208 57.633 56.400 0.041 0.000 0.849 110 E CB -0.159 29.559 29.700 0.030 0.000 0.774 110 E HN 0.543 nan 8.360 nan 0.000 0.506 111 A N 1.230 124.100 122.820 0.084 0.000 2.172 111 A HA -0.099 4.226 4.320 0.009 0.000 0.216 111 A C 2.399 180.118 177.584 0.226 0.000 1.154 111 A CA 1.123 53.251 52.037 0.151 0.000 0.701 111 A CB -0.671 18.405 19.000 0.127 0.000 0.789 111 A HN 0.217 nan 8.150 nan 0.000 0.465 112 V N -2.054 117.950 119.914 0.149 0.000 2.720 112 V HA -0.212 3.914 4.120 0.009 0.000 0.256 112 V C 1.980 178.094 176.094 0.034 0.000 1.082 112 V CA 1.918 64.283 62.300 0.108 0.000 1.101 112 V CB -1.007 30.858 31.823 0.070 0.000 0.693 112 V HN 0.566 nan 8.190 nan 0.000 0.479 113 R N 0.178 120.703 120.500 0.041 0.000 2.235 113 R HA 0.205 4.551 4.340 0.009 0.000 0.213 113 R C 2.163 178.461 176.300 -0.004 0.000 1.059 113 R CA 1.168 57.275 56.100 0.012 0.000 0.997 113 R CB -0.439 29.873 30.300 0.020 0.000 0.884 113 R HN 0.483 nan 8.270 nan 0.000 0.462 114 L N 0.192 121.425 121.223 0.016 0.000 2.156 114 L HA -0.072 4.274 4.340 0.009 0.000 0.208 114 L C 0.884 177.672 176.870 -0.137 0.000 1.095 114 L CA 1.050 55.887 54.840 -0.004 0.000 0.770 114 L CB -0.139 42.005 42.059 0.143 0.000 0.914 114 L HN 0.059 nan 8.230 nan 0.000 0.439 115 R N 0.725 121.070 120.500 -0.258 0.000 2.407 115 R HA 0.348 4.694 4.340 0.009 0.000 0.303 115 R C -1.934 174.269 176.300 -0.161 0.000 0.981 115 R CA -1.622 54.295 56.100 -0.303 0.000 0.905 115 R CB 0.879 30.869 30.300 -0.515 0.000 1.099 115 R HN -0.019 nan 8.270 nan 0.000 0.459 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 116 P CB 0.000 31.664 31.700 -0.060 0.000 0.726