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 1rwp_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WKQKSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.698 174.700 -0.004 0.000 1.109 125 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 125 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 126 S N 1.740 117.437 115.700 -0.005 0.000 2.634 126 S HA 0.125 4.595 4.470 0.000 0.000 0.221 126 S C 1.878 176.474 174.600 -0.007 0.000 0.952 126 S CA 0.689 58.886 58.200 -0.006 0.000 0.930 126 S CB -0.296 62.900 63.200 -0.007 0.000 0.780 126 S HN 0.920 nan 8.310 nan 0.000 0.498 127 S N 0.812 116.509 115.700 -0.006 0.000 2.461 127 S HA 0.236 4.706 4.470 0.000 0.000 0.228 127 S C 1.287 175.883 174.600 -0.007 0.000 1.005 127 S CA 0.183 58.380 58.200 -0.006 0.000 0.942 127 S CB -0.928 62.269 63.200 -0.005 0.000 0.776 127 S HN 0.656 nan 8.310 nan 0.000 0.514 128 G N 1.403 110.199 108.800 -0.007 0.000 2.611 128 G HA2 0.343 4.303 3.960 0.000 0.000 0.273 128 G HA3 0.343 4.303 3.960 0.000 0.000 0.273 128 G C 0.977 175.871 174.900 -0.009 0.000 1.305 128 G CA 0.040 45.136 45.100 -0.007 0.000 1.010 128 G HN 0.475 nan 8.290 nan 0.000 0.509 129 S N -1.291 114.403 115.700 -0.010 0.000 2.447 129 S HA -0.078 4.392 4.470 0.000 0.000 0.233 129 S C 1.608 176.200 174.600 -0.013 0.000 1.006 129 S CA 1.638 59.830 58.200 -0.012 0.000 0.957 129 S CB -0.094 63.097 63.200 -0.014 0.000 0.773 129 S HN 0.573 nan 8.310 nan 0.000 0.507 130 E N 1.404 121.597 120.200 -0.012 0.000 2.442 130 E HA 0.374 4.724 4.350 0.000 0.000 0.195 130 E C 1.581 178.174 176.600 -0.013 0.000 1.030 130 E CA 0.394 56.787 56.400 -0.012 0.000 0.869 130 E CB -0.376 29.319 29.700 -0.010 0.000 0.857 130 E HN 0.581 nan 8.360 nan 0.000 0.505 131 G N 1.909 110.702 108.800 -0.012 0.000 2.622 131 G HA2 -0.436 3.524 3.960 0.000 0.000 0.307 131 G HA3 -0.436 3.524 3.960 0.000 0.000 0.307 131 G C 0.793 175.686 174.900 -0.011 0.000 1.226 131 G CA 0.483 45.575 45.100 -0.012 0.000 0.997 131 G HN 0.304 nan 8.290 nan 0.000 0.551 132 N N 0.594 119.287 118.700 -0.013 0.000 2.521 132 N HA 0.089 4.829 4.740 0.000 0.000 0.188 132 N C 0.848 176.351 175.510 -0.011 0.000 1.146 132 N CA 0.796 53.839 53.050 -0.011 0.000 0.893 132 N CB 0.123 38.603 38.487 -0.012 0.000 0.975 132 N HN 0.410 nan 8.380 nan 0.000 0.451 133 V N 2.273 122.179 119.914 -0.012 0.000 2.470 133 V HA 0.026 4.146 4.120 0.000 0.000 0.276 133 V C 0.755 176.845 176.094 -0.006 0.000 1.040 133 V CA -0.459 61.834 62.300 -0.011 0.000 1.008 133 V CB 0.347 32.162 31.823 -0.014 0.000 0.990 133 V HN 0.022 nan 8.190 nan 0.000 0.477 134 K N 4.477 124.875 120.400 -0.004 0.000 2.451 134 K HA 0.173 4.494 4.320 0.000 0.000 0.280 134 K C -0.442 176.158 176.600 0.000 0.000 1.020 134 K CA -0.502 55.784 56.287 -0.001 0.000 1.008 134 K CB 0.365 32.865 32.500 0.000 0.000 0.917 134 K HN 0.312 nan 8.250 nan 0.000 0.478 135 L N 2.659 123.883 121.223 0.001 0.000 2.417 135 L HA 0.061 4.401 4.340 0.000 0.000 0.268 135 L C 0.092 176.964 176.870 0.004 0.000 1.158 135 L CA -0.126 54.715 54.840 0.002 0.000 0.819 135 L CB 0.828 42.889 42.059 0.003 0.000 1.112 135 L HN 0.727 nan 8.230 nan 0.000 0.458 136 C N 3.663 122.965 119.300 0.004 0.000 2.265 136 C HA 0.589 5.049 4.460 0.000 0.000 0.332 136 C C 0.918 175.914 174.990 0.011 0.000 1.248 136 C CA -0.785 58.236 59.018 0.005 0.000 1.727 136 C CB -0.923 26.817 27.740 -0.001 0.000 2.348 136 C HN 0.924 nan 8.230 nan 0.000 0.519 137 S N 5.114 120.822 115.700 0.013 0.000 2.608 137 S HA 0.248 4.718 4.470 0.000 0.000 0.261 137 S C 0.956 175.573 174.600 0.029 0.000 1.314 137 S CA -0.461 57.751 58.200 0.019 0.000 0.992 137 S CB 0.593 63.803 63.200 0.017 0.000 0.935 137 S HN 0.789 nan 8.310 nan 0.000 0.564 138 L N 0.901 122.144 121.223 0.034 0.000 2.131 138 L HA -0.070 4.270 4.340 0.000 0.000 0.210 138 L C 2.617 179.522 176.870 0.057 0.000 1.092 138 L CA 1.587 56.457 54.840 0.050 0.000 0.759 138 L CB -0.597 41.489 42.059 0.045 0.000 0.903 138 L HN 0.762 nan 8.230 nan 0.000 0.435 139 E N -0.400 119.826 120.200 0.043 0.000 2.106 139 E HA -0.215 4.135 4.350 0.000 0.000 0.192 139 E C 2.070 178.698 176.600 0.046 0.000 0.984 139 E CA 1.135 57.561 56.400 0.043 0.000 0.806 139 E CB -0.074 29.644 29.700 0.031 0.000 0.750 139 E HN 0.463 nan 8.360 nan 0.000 0.458 140 E N 0.417 120.638 120.200 0.035 0.000 2.106 140 E HA -0.113 4.237 4.350 0.000 0.000 0.192 140 E C 1.997 178.614 176.600 0.028 0.000 0.984 140 E CA 0.931 57.347 56.400 0.026 0.000 0.806 140 E CB -0.106 29.602 29.700 0.014 0.000 0.750 140 E HN 0.286 nan 8.360 nan 0.000 0.458 141 A N 0.782 123.627 122.820 0.042 0.000 2.015 141 A HA -0.175 4.145 4.320 0.000 0.000 0.219 141 A C 2.011 179.684 177.584 0.148 0.000 1.163 141 A CA 1.018 53.084 52.037 0.048 0.000 0.646 141 A CB -0.102 18.945 19.000 0.077 0.000 0.806 141 A HN 0.071 nan 8.150 nan 0.000 0.448 142 Q N -0.662 119.237 119.800 0.165 0.000 2.163 142 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 142 Q C 2.208 178.314 176.000 0.176 0.000 0.954 142 Q CA 0.969 56.900 55.803 0.212 0.000 0.851 142 Q CB -0.440 28.376 28.738 0.130 0.000 0.928 142 Q HN 0.686 nan 8.270 nan 0.000 0.459 143 R N 0.691 121.254 120.500 0.104 0.000 2.081 143 R HA -0.047 4.293 4.340 0.000 0.000 0.235 143 R C 2.141 178.484 176.300 0.072 0.000 1.131 143 R CA 0.891 57.037 56.100 0.076 0.000 0.960 143 R CB -0.277 30.051 30.300 0.046 0.000 0.856 143 R HN 0.248 nan 8.270 nan 0.000 0.436 144 I N -0.921 119.674 120.570 0.041 0.000 2.315 144 I HA -0.254 3.916 4.170 0.000 0.000 0.248 144 I C 1.932 178.062 176.117 0.021 0.000 1.117 144 I CA 1.234 62.524 61.300 -0.017 0.000 1.404 144 I CB -0.295 37.641 38.000 -0.106 0.000 1.071 144 I HN 0.270 nan 8.210 nan 0.000 0.419 145 W N 1.083 122.391 121.300 0.013 0.000 2.468 145 W HA -0.169 4.491 4.660 0.000 0.000 0.262 145 W C 2.497 179.019 176.519 0.005 0.000 1.241 145 W CA 0.486 57.836 57.345 0.009 0.000 1.232 145 W CB 0.216 29.682 29.460 0.010 0.000 1.124 145 W HN 0.013 nan 8.180 nan 0.000 0.597 146 K N -0.804 119.743 120.400 0.244 0.000 2.262 146 K HA -0.019 4.301 4.320 0.000 0.000 0.200 146 K C 2.079 178.739 176.600 0.099 0.000 1.058 146 K CA 0.496 56.871 56.287 0.146 0.000 0.974 146 K CB -0.091 32.471 32.500 0.103 0.000 0.910 146 K HN -0.099 nan 8.250 nan 0.000 0.484 147 Q N 0.512 120.359 119.800 0.078 0.000 2.170 147 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 147 Q C -0.105 175.922 176.000 0.045 0.000 0.976 147 Q CA 1.266 57.098 55.803 0.048 0.000 0.858 147 Q CB 0.244 29.001 28.738 0.031 0.000 0.907 147 Q HN 0.033 nan 8.270 nan 0.000 0.433 148 K N -0.419 120.016 120.400 0.057 0.000 2.324 148 K HA 0.274 4.594 4.320 0.000 0.000 0.253 148 K C -0.184 176.484 176.600 0.112 0.000 0.932 148 K CA -0.284 56.035 56.287 0.054 0.000 0.799 148 K CB 2.224 34.732 32.500 0.014 0.000 1.154 148 K HN -0.146 nan 8.250 nan 0.000 0.425 149 S N 0.750 116.508 115.700 0.096 0.000 2.118 149 S HA 0.144 4.614 4.470 0.000 0.000 0.175 149 S C 0.470 175.178 174.600 0.180 0.000 1.365 149 S CA 0.093 58.367 58.200 0.123 0.000 1.837 149 S CB 0.048 63.288 63.200 0.066 0.000 0.537 149 S HN 0.713 nan 8.310 nan 0.000 0.374 150 A N 0.953 123.846 122.820 0.122 0.000 3.033 150 A HA 0.268 4.588 4.320 0.000 0.000 0.250 150 A C 0.261 177.879 177.584 0.055 0.000 1.633 150 A CA 0.052 52.166 52.037 0.128 0.000 1.290 150 A CB -0.674 18.367 19.000 0.069 0.000 1.048 150 A HN 0.598 nan 8.150 nan 0.000 0.648 151 E N -0.067 120.156 120.200 0.038 0.000 2.812 151 E HA 0.265 4.615 4.350 0.000 0.000 0.211 151 E C -0.883 175.653 176.600 -0.107 0.000 0.986 151 E CA 0.023 56.393 56.400 -0.050 0.000 1.119 151 E CB 0.544 30.224 29.700 -0.034 0.000 1.046 151 E HN 0.660 nan 8.360 nan 0.000 0.474 152 I N 0.720 121.234 120.570 -0.093 0.000 2.530 152 I HA 0.236 4.406 4.170 0.000 0.000 0.297 152 I C -0.458 175.583 176.117 -0.127 0.000 1.011 152 I CA -1.038 60.163 61.300 -0.165 0.000 1.107 152 I CB 1.165 38.958 38.000 -0.345 0.000 1.285 152 I HN -0.054 nan 8.210 nan 0.000 0.436 153 Y N 6.138 126.412 120.300 -0.045 0.000 2.544 153 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 153 Y C -1.632 174.274 175.900 0.010 0.000 1.136 153 Y CA -1.455 56.644 58.100 -0.001 0.000 1.417 153 Y CB -0.168 38.290 38.460 -0.003 0.000 1.229 153 Y HN 0.306 nan 8.280 nan 0.000 0.532 154 P HA 0.121 nan 4.420 nan 0.000 0.271 154 P C -0.660 176.739 177.300 0.165 0.000 1.216 154 P CA -0.107 63.123 63.100 0.218 0.000 0.771 154 P CB 0.729 32.550 31.700 0.201 0.000 0.864 155 I N -0.310 120.347 120.570 0.144 0.000 2.437 155 I HA 0.477 4.647 4.170 0.000 0.000 0.298 155 I C 0.178 176.348 176.117 0.089 0.000 0.984 155 I CA -1.262 60.095 61.300 0.094 0.000 1.214 155 I CB 1.178 39.215 38.000 0.062 0.000 1.365 155 I HN 0.126 nan 8.210 nan 0.000 0.469 156 M N 3.486 123.118 119.600 0.054 0.000 2.255 156 M HA 0.184 4.664 4.480 0.000 0.000 0.336 156 M C 0.252 176.569 176.300 0.029 0.000 1.135 156 M CA -0.216 55.108 55.300 0.041 0.000 1.145 156 M CB 0.427 33.041 32.600 0.023 0.000 1.473 156 M HN 0.670 nan 8.290 nan 0.000 0.462 157 D N 2.018 122.435 120.400 0.027 0.000 2.533 157 D HA -0.076 4.564 4.640 0.000 0.000 0.236 157 D C 0.607 176.908 176.300 0.002 0.000 1.137 157 D CA 0.663 54.675 54.000 0.019 0.000 0.867 157 D CB 0.811 41.620 40.800 0.016 0.000 1.170 157 D HN 0.545 nan 8.370 nan 0.000 0.474 158 K N 1.691 122.090 120.400 -0.001 0.000 2.147 158 K HA -0.162 4.158 4.320 0.000 0.000 0.205 158 K C 1.991 178.580 176.600 -0.019 0.000 1.049 158 K CA 1.347 57.623 56.287 -0.017 0.000 0.936 158 K CB 0.041 32.533 32.500 -0.014 0.000 0.722 158 K HN 0.459 nan 8.250 nan 0.000 0.446 159 S N -0.382 115.312 115.700 -0.010 0.000 2.423 159 S HA -0.105 4.365 4.470 0.000 0.000 0.231 159 S C 1.838 176.430 174.600 -0.013 0.000 1.014 159 S CA 1.436 59.630 58.200 -0.010 0.000 0.965 159 S CB -0.039 63.158 63.200 -0.005 0.000 0.785 159 S HN 0.372 nan 8.310 nan 0.000 0.495 160 S N 1.229 116.922 115.700 -0.012 0.000 2.524 160 S HA 0.224 4.694 4.470 0.000 0.000 0.222 160 S C 0.755 175.344 174.600 -0.019 0.000 1.040 160 S CA -0.738 57.454 58.200 -0.013 0.000 0.915 160 S CB -0.462 62.735 63.200 -0.006 0.000 0.831 160 S HN 0.741 nan 8.310 nan 0.000 0.492 161 R N 2.194 122.679 120.500 -0.024 0.000 2.643 161 R HA 0.352 4.692 4.340 0.000 0.000 0.270 161 R C -0.765 175.507 176.300 -0.047 0.000 1.061 161 R CA 0.505 56.585 56.100 -0.033 0.000 1.107 161 R CB -0.204 30.072 30.300 -0.040 0.000 0.999 161 R HN 0.176 nan 8.270 nan 0.000 0.460 162 T N 0.946 115.472 114.554 -0.046 0.000 3.331 162 T HA 0.309 4.659 4.350 0.000 0.000 0.381 162 T C -0.069 174.600 174.700 -0.052 0.000 1.656 162 T CA -0.956 61.111 62.100 -0.054 0.000 1.453 162 T CB 0.244 69.078 68.868 -0.057 0.000 1.066 162 T HN 0.553 nan 8.240 nan 0.000 0.655 163 R N 1.525 121.981 120.500 -0.074 0.000 2.442 163 R HA 0.479 4.819 4.340 0.000 0.000 0.291 163 R C -0.727 175.642 176.300 0.116 0.000 1.069 163 R CA -0.629 55.445 56.100 -0.043 0.000 1.022 163 R CB 0.474 30.525 30.300 -0.416 0.000 0.976 163 R HN 0.328 nan 8.270 nan 0.000 0.443 164 L N 1.769 123.162 121.223 0.284 0.000 2.354 164 L HA 0.673 5.013 4.340 0.000 0.000 0.269 164 L C -0.530 176.695 176.870 0.592 0.000 1.005 164 L CA -0.381 54.658 54.840 0.332 0.000 0.819 164 L CB 1.969 44.048 42.059 0.033 0.000 1.311 164 L HN 0.810 nan 8.230 nan 0.000 0.423 165 A N 2.791 125.880 122.820 0.450 0.000 2.539 165 A HA 0.860 5.180 4.320 0.000 0.000 0.296 165 A C -1.975 175.595 177.584 -0.024 0.000 1.073 165 A CA -0.476 51.694 52.037 0.221 0.000 0.700 165 A CB 1.782 20.796 19.000 0.023 0.000 1.296 165 A HN 0.590 nan 8.150 nan 0.000 0.405 166 L N 1.816 122.809 121.223 -0.384 0.000 2.409 166 L HA 0.758 5.098 4.340 0.000 0.000 0.272 166 L C -1.532 175.058 176.870 -0.466 0.000 0.980 166 L CA -0.187 54.321 54.840 -0.554 0.000 0.826 166 L CB 1.302 42.677 42.059 -1.140 0.000 1.268 166 L HN 0.589 nan 8.230 nan 0.000 0.407 167 I N 6.258 126.624 120.570 -0.340 0.000 2.362 167 I HA 0.419 4.590 4.170 0.000 0.000 0.289 167 I C -0.607 175.322 176.117 -0.314 0.000 0.994 167 I CA -0.406 60.701 61.300 -0.323 0.000 1.158 167 I CB 1.608 39.489 38.000 -0.199 0.000 1.315 167 I HN 0.505 nan 8.210 nan 0.000 0.451 168 I N 6.266 126.598 120.570 -0.396 0.000 2.354 168 I HA 0.287 4.457 4.170 0.000 0.000 0.286 168 I C -0.562 175.478 176.117 -0.128 0.000 1.007 168 I CA -0.370 60.784 61.300 -0.244 0.000 1.167 168 I CB 1.543 39.401 38.000 -0.237 0.000 1.320 168 I HN 0.562 nan 8.210 nan 0.000 0.458 169 C N 6.640 125.886 119.300 -0.089 0.000 2.340 169 C HA 0.460 4.920 4.460 0.000 0.000 0.323 169 C C -0.324 174.628 174.990 -0.063 0.000 1.260 169 C CA -0.577 58.411 59.018 -0.051 0.000 1.464 169 C CB 0.143 27.848 27.740 -0.058 0.000 2.156 169 C HN 0.791 nan 8.230 nan 0.000 0.476 170 N N 3.935 122.610 118.700 -0.042 0.000 2.425 170 N HA 0.249 4.989 4.740 0.000 0.000 0.268 170 N C 0.393 175.829 175.510 -0.124 0.000 0.991 170 N CA -0.196 52.740 53.050 -0.189 0.000 0.931 170 N CB 1.609 39.947 38.487 -0.248 0.000 1.130 170 N HN 0.868 nan 8.380 nan 0.000 0.493 171 E N 1.827 121.908 120.200 -0.198 0.000 2.357 171 E HA 0.046 4.396 4.350 0.000 0.000 0.202 171 E C -0.442 176.164 176.600 0.011 0.000 0.855 171 E CA 0.233 56.630 56.400 -0.005 0.000 1.048 171 E CB 0.511 30.205 29.700 -0.009 0.000 1.037 171 E HN 0.417 nan 8.360 nan 0.000 0.499 172 E N 0.226 120.325 120.200 -0.168 0.000 2.229 172 E HA 0.310 4.660 4.350 0.000 0.000 0.283 172 E C -1.417 175.018 176.600 -0.276 0.000 1.030 172 E CA -0.010 56.336 56.400 -0.090 0.000 0.836 172 E CB 0.693 30.349 29.700 -0.072 0.000 1.068 172 E HN 0.018 nan 8.360 nan 0.000 0.401 173 F N 1.295 121.282 119.950 0.060 0.000 2.593 173 F HA 0.269 4.796 4.527 0.000 0.000 0.320 173 F C 0.991 176.823 175.800 0.054 0.000 1.060 173 F CA -0.745 57.300 58.000 0.074 0.000 0.940 173 F CB 1.774 40.845 39.000 0.118 0.000 1.268 173 F HN 0.371 nan 8.300 nan 0.000 0.475 174 D N -0.111 120.437 120.400 0.247 0.000 2.120 174 D HA -0.051 4.590 4.640 0.000 0.000 0.202 174 D C 1.251 177.624 176.300 0.122 0.000 0.972 174 D CA 1.471 55.555 54.000 0.140 0.000 0.837 174 D CB 0.040 40.901 40.800 0.102 0.000 0.989 174 D HN 0.350 nan 8.370 nan 0.000 0.469 175 S N -0.648 115.132 115.700 0.133 0.000 2.733 175 S HA 0.272 4.742 4.470 0.000 0.000 0.247 175 S C 0.703 175.314 174.600 0.018 0.000 1.043 175 S CA -0.462 57.771 58.200 0.055 0.000 1.066 175 S CB 0.865 64.071 63.200 0.010 0.000 1.045 175 S HN 0.250 nan 8.310 nan 0.000 0.586 176 I N -1.334 119.257 120.570 0.036 0.000 2.934 176 I HA 0.647 4.817 4.170 0.000 0.000 0.306 176 I C -3.197 172.894 176.117 -0.042 0.000 1.110 176 I CA -3.141 58.095 61.300 -0.106 0.000 1.019 176 I CB 0.896 38.704 38.000 -0.320 0.000 1.227 176 I HN -0.306 nan 8.210 nan 0.000 0.434 177 P HA 0.025 nan 4.420 nan 0.000 0.265 177 P C -0.634 176.788 177.300 0.204 0.000 1.187 177 P CA -0.117 63.023 63.100 0.067 0.000 0.766 177 P CB 0.421 32.149 31.700 0.046 0.000 0.820 178 R N 3.227 123.843 120.500 0.194 0.000 2.570 178 R HA 0.040 4.380 4.340 0.000 0.000 0.277 178 R C 0.308 176.715 176.300 0.177 0.000 1.039 178 R CA 0.094 56.330 56.100 0.227 0.000 1.065 178 R CB 0.263 30.649 30.300 0.143 0.000 0.964 178 R HN 0.422 nan 8.270 nan 0.000 0.428 179 R N 2.742 123.351 120.500 0.181 0.000 4.496 179 R HA 0.073 4.413 4.340 0.000 0.000 0.211 179 R C -0.313 176.012 176.300 0.042 0.000 1.738 179 R CA -0.035 56.101 56.100 0.059 0.000 1.528 179 R CB 0.183 30.500 30.300 0.027 0.000 1.414 179 R HN 0.531 nan 8.270 nan 0.000 0.812 180 T N 0.273 114.854 114.554 0.045 0.000 2.871 180 T HA 0.125 4.476 4.350 0.000 0.000 0.296 180 T C 1.405 176.114 174.700 0.015 0.000 0.998 180 T CA 1.220 63.338 62.100 0.030 0.000 1.162 180 T CB 1.050 69.937 68.868 0.032 0.000 0.947 180 T HN 0.795 nan 8.240 nan 0.000 0.536 181 G N 1.967 110.772 108.800 0.009 0.000 2.218 181 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 181 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 181 G C 1.179 176.076 174.900 -0.005 0.000 0.994 181 G CA 0.181 45.281 45.100 0.001 0.000 0.637 181 G HN 0.995 nan 8.290 nan 0.000 0.505 182 A N 0.356 123.173 122.820 -0.004 0.000 1.978 182 A HA 0.106 4.426 4.320 0.000 0.000 0.220 182 A C 1.925 179.499 177.584 -0.017 0.000 1.170 182 A CA 2.475 54.506 52.037 -0.011 0.000 0.636 182 A CB -0.356 18.640 19.000 -0.006 0.000 0.810 182 A HN 0.609 nan 8.150 nan 0.000 0.448 183 E N -0.160 120.031 120.200 -0.015 0.000 2.160 183 E HA -0.122 4.228 4.350 0.000 0.000 0.195 183 E C 1.852 178.441 176.600 -0.020 0.000 0.991 183 E CA 1.347 57.736 56.400 -0.019 0.000 0.810 183 E CB -0.353 29.339 29.700 -0.014 0.000 0.742 183 E HN 0.343 nan 8.360 nan 0.000 0.466 184 V N 1.221 121.126 119.914 -0.016 0.000 2.427 184 V HA -0.222 3.899 4.120 0.000 0.000 0.248 184 V C 1.607 177.688 176.094 -0.022 0.000 1.051 184 V CA 1.983 64.273 62.300 -0.017 0.000 1.048 184 V CB -0.505 31.311 31.823 -0.012 0.000 0.666 184 V HN 0.246 nan 8.190 nan 0.000 0.456 185 D N 0.206 120.592 120.400 -0.023 0.000 2.117 185 D HA -0.087 4.553 4.640 0.000 0.000 0.198 185 D C 2.132 178.410 176.300 -0.038 0.000 0.982 185 D CA 1.246 55.230 54.000 -0.027 0.000 0.828 185 D CB -0.123 40.662 40.800 -0.024 0.000 0.967 185 D HN 0.392 nan 8.370 nan 0.000 0.464 186 I N 1.116 121.663 120.570 -0.039 0.000 2.127 186 I HA -0.271 3.900 4.170 0.000 0.000 0.241 186 I C 2.400 178.489 176.117 -0.047 0.000 1.075 186 I CA 1.188 62.459 61.300 -0.048 0.000 1.334 186 I CB -0.446 37.526 38.000 -0.046 0.000 1.040 186 I HN -0.021 nan 8.210 nan 0.000 0.405 187 T N 0.410 114.941 114.554 -0.037 0.000 2.652 187 T HA -0.161 4.189 4.350 0.000 0.000 0.267 187 T C 1.891 176.568 174.700 -0.038 0.000 1.039 187 T CA 1.653 63.732 62.100 -0.034 0.000 1.153 187 T CB -0.851 68.001 68.868 -0.026 0.000 0.863 187 T HN 0.602 nan 8.240 nan 0.000 0.428 188 G N 1.371 110.148 108.800 -0.037 0.000 2.421 188 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 188 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 188 G C 1.543 176.410 174.900 -0.055 0.000 1.171 188 G CA 0.753 45.828 45.100 -0.040 0.000 0.775 188 G HN 0.262 nan 8.290 nan 0.000 0.543 189 M N 0.792 120.354 119.600 -0.063 0.000 2.132 189 M HA -0.006 4.474 4.480 0.000 0.000 0.263 189 M C 2.747 178.987 176.300 -0.099 0.000 1.065 189 M CA 1.312 56.560 55.300 -0.087 0.000 1.122 189 M CB -1.644 30.904 32.600 -0.087 0.000 1.365 189 M HN 0.162 nan 8.290 nan 0.000 0.411 190 T N 0.981 115.487 114.554 -0.079 0.000 2.652 190 T HA -0.163 4.187 4.350 0.000 0.000 0.267 190 T C 1.889 176.554 174.700 -0.058 0.000 1.039 190 T CA 1.401 63.460 62.100 -0.069 0.000 1.153 190 T CB -0.100 68.736 68.868 -0.054 0.000 0.863 190 T HN 0.191 nan 8.240 nan 0.000 0.428 191 M N 0.573 120.143 119.600 -0.051 0.000 2.159 191 M HA 0.083 4.563 4.480 0.000 0.000 0.263 191 M C 2.314 178.584 176.300 -0.051 0.000 1.063 191 M CA 0.999 56.274 55.300 -0.042 0.000 1.110 191 M CB -1.519 31.060 32.600 -0.035 0.000 1.374 191 M HN 0.225 nan 8.290 nan 0.000 0.411 192 L N 0.551 121.731 121.223 -0.071 0.000 1.994 192 L HA -0.132 4.208 4.340 0.000 0.000 0.208 192 L C 2.129 178.928 176.870 -0.119 0.000 1.071 192 L CA 1.761 56.545 54.840 -0.092 0.000 0.745 192 L CB -0.752 41.240 42.059 -0.112 0.000 0.892 192 L HN 0.229 nan 8.230 nan 0.000 0.431 193 L N -0.958 120.169 121.223 -0.160 0.000 2.141 193 L HA -0.177 4.163 4.340 0.000 0.000 0.209 193 L C 2.662 179.550 176.870 0.029 0.000 1.094 193 L CA 1.084 55.814 54.840 -0.184 0.000 0.763 193 L CB -0.611 41.279 42.059 -0.283 0.000 0.908 193 L HN 0.426 nan 8.230 nan 0.000 0.437 194 Q N -0.137 119.664 119.800 0.002 0.000 2.079 194 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 194 Q C 1.997 178.002 176.000 0.009 0.000 0.974 194 Q CA 1.238 57.053 55.803 0.020 0.000 0.840 194 Q CB -0.096 28.641 28.738 -0.002 0.000 0.898 194 Q HN 0.517 nan 8.270 nan 0.000 0.430 195 N N 0.740 119.434 118.700 -0.010 0.000 2.205 195 N HA -0.138 4.602 4.740 0.000 0.000 0.186 195 N C 1.559 177.065 175.510 -0.006 0.000 1.015 195 N CA 1.056 54.098 53.050 -0.014 0.000 0.862 195 N CB -0.108 38.364 38.487 -0.024 0.000 0.986 195 N HN 0.253 nan 8.380 nan 0.000 0.429 196 L N -0.754 120.480 121.223 0.018 0.000 2.591 196 L HA 0.175 4.515 4.340 0.000 0.000 0.228 196 L C 1.096 177.963 176.870 -0.004 0.000 1.133 196 L CA 0.266 55.138 54.840 0.053 0.000 0.880 196 L CB -0.075 42.043 42.059 0.099 0.000 1.033 196 L HN 0.222 nan 8.230 nan 0.000 0.450 197 G N -1.326 107.452 108.800 -0.036 0.000 2.138 197 G HA2 -0.258 3.702 3.960 0.000 0.000 0.193 197 G HA3 -0.258 3.702 3.960 0.000 0.000 0.193 197 G C -0.269 174.471 174.900 -0.266 0.000 0.998 197 G CA -0.676 44.325 45.100 -0.166 0.000 0.668 197 G HN 0.195 nan 8.290 nan 0.000 0.516 198 Y N 1.232 121.514 120.300 -0.030 0.000 2.361 198 Y HA 0.628 5.178 4.550 0.000 0.000 0.332 198 Y C 0.888 176.785 175.900 -0.006 0.000 1.101 198 Y CA -0.549 57.551 58.100 -0.001 0.000 1.137 198 Y CB 1.886 40.344 38.460 -0.003 0.000 1.207 198 Y HN 0.095 nan 8.280 nan 0.000 0.463 199 S N 2.479 118.269 115.700 0.150 0.000 2.465 199 S HA 0.400 4.870 4.470 0.000 0.000 0.279 199 S C -0.498 174.173 174.600 0.118 0.000 1.201 199 S CA -0.747 57.509 58.200 0.093 0.000 1.053 199 S CB 0.340 63.571 63.200 0.052 0.000 0.953 199 S HN 0.365 nan 8.310 nan 0.000 0.488 200 V N 4.027 123.981 119.914 0.067 0.000 2.370 200 V HA 0.283 4.403 4.120 0.000 0.000 0.279 200 V C 0.209 176.312 176.094 0.014 0.000 1.029 200 V CA -0.803 61.518 62.300 0.035 0.000 0.870 200 V CB 1.344 33.161 31.823 -0.010 0.000 0.984 200 V HN 0.763 nan 8.190 nan 0.000 0.451 201 D N 3.280 123.686 120.400 0.009 0.000 2.249 201 D HA 0.394 5.034 4.640 0.000 0.000 0.246 201 D C -0.815 175.438 176.300 -0.077 0.000 1.114 201 D CA 0.014 54.005 54.000 -0.015 0.000 0.854 201 D CB 2.311 43.122 40.800 0.017 0.000 1.132 201 D HN 0.311 nan 8.370 nan 0.000 0.461 202 V N 4.644 124.519 119.914 -0.064 0.000 2.350 202 V HA 0.257 4.378 4.120 0.000 0.000 0.285 202 V C 0.117 176.166 176.094 -0.075 0.000 1.014 202 V CA -0.756 61.493 62.300 -0.084 0.000 0.831 202 V CB 1.544 33.327 31.823 -0.067 0.000 1.000 202 V HN 0.281 nan 8.190 nan 0.000 0.433 203 K N 4.285 124.627 120.400 -0.097 0.000 2.292 203 K HA 0.656 4.976 4.320 0.000 0.000 0.257 203 K C -0.814 175.738 176.600 -0.080 0.000 0.940 203 K CA -0.659 55.582 56.287 -0.077 0.000 0.811 203 K CB 2.881 35.337 32.500 -0.074 0.000 1.120 203 K HN 0.550 nan 8.250 nan 0.000 0.428 204 K N 1.758 122.117 120.400 -0.069 0.000 2.316 204 K HA 0.310 4.631 4.320 0.000 0.000 0.251 204 K C -0.600 175.945 176.600 -0.093 0.000 0.934 204 K CA -0.893 55.345 56.287 -0.081 0.000 0.802 204 K CB 1.336 33.792 32.500 -0.074 0.000 1.171 204 K HN 0.536 nan 8.250 nan 0.000 0.426 205 N N 1.849 120.466 118.700 -0.138 0.000 2.642 205 N HA -0.205 4.536 4.740 0.000 0.000 0.269 205 N C -1.169 174.267 175.510 -0.123 0.000 1.073 205 N CA 0.861 53.796 53.050 -0.191 0.000 0.748 205 N CB -1.114 37.259 38.487 -0.189 0.000 0.894 205 N HN 0.467 nan 8.380 nan 0.000 0.548 206 L N -0.005 121.165 121.223 -0.089 0.000 2.334 206 L HA 0.507 4.847 4.340 0.000 0.000 0.273 206 L C 1.380 178.248 176.870 -0.003 0.000 1.013 206 L CA -0.930 53.891 54.840 -0.031 0.000 0.816 206 L CB 1.784 43.842 42.059 -0.002 0.000 1.278 206 L HN 0.268 nan 8.230 nan 0.000 0.431 207 T N -1.457 113.108 114.554 0.019 0.000 2.788 207 T HA 0.325 4.675 4.350 0.000 0.000 0.287 207 T C 1.230 175.965 174.700 0.059 0.000 1.007 207 T CA -0.026 62.104 62.100 0.049 0.000 1.005 207 T CB 1.427 70.323 68.868 0.046 0.000 1.012 207 T HN 0.663 nan 8.240 nan 0.000 0.530 208 A N 0.869 123.731 122.820 0.070 0.000 1.940 208 A HA -0.065 4.255 4.320 0.000 0.000 0.219 208 A C 2.696 180.313 177.584 0.054 0.000 1.176 208 A CA 2.232 54.306 52.037 0.061 0.000 0.631 208 A CB -1.468 17.566 19.000 0.056 0.000 0.814 208 A HN 0.873 nan 8.150 nan 0.000 0.446 209 S N -0.580 115.150 115.700 0.049 0.000 2.383 209 S HA -0.153 4.318 4.470 0.000 0.000 0.227 209 S C 1.645 176.272 174.600 0.045 0.000 1.026 209 S CA 1.454 59.680 58.200 0.044 0.000 0.981 209 S CB -0.471 62.751 63.200 0.037 0.000 0.818 209 S HN 0.597 nan 8.310 nan 0.000 0.472 210 D N 1.019 121.445 120.400 0.043 0.000 2.144 210 D HA -0.058 4.582 4.640 0.000 0.000 0.200 210 D C 1.956 178.288 176.300 0.054 0.000 0.978 210 D CA 1.002 55.026 54.000 0.039 0.000 0.833 210 D CB -0.268 40.547 40.800 0.026 0.000 0.961 210 D HN 0.469 nan 8.370 nan 0.000 0.470 211 M N 0.375 120.017 119.600 0.070 0.000 2.086 211 M HA -0.126 4.354 4.480 0.000 0.000 0.261 211 M C 2.292 178.662 176.300 0.116 0.000 1.067 211 M CA 1.231 56.596 55.300 0.109 0.000 1.116 211 M CB -0.570 32.118 32.600 0.146 0.000 1.348 211 M HN -0.066 nan 8.290 nan 0.000 0.407 212 T N 0.287 114.895 114.554 0.090 0.000 2.720 212 T HA -0.143 4.207 4.350 0.000 0.000 0.268 212 T C 1.781 176.535 174.700 0.090 0.000 1.037 212 T CA 2.019 64.170 62.100 0.085 0.000 1.144 212 T CB -0.443 68.463 68.868 0.063 0.000 0.864 212 T HN 0.421 nan 8.240 nan 0.000 0.444 213 T N 1.284 115.882 114.554 0.073 0.000 2.746 213 T HA -0.094 4.256 4.350 0.000 0.000 0.267 213 T C 2.007 176.757 174.700 0.084 0.000 1.039 213 T CA 1.370 63.510 62.100 0.066 0.000 1.142 213 T CB -0.246 68.648 68.868 0.045 0.000 0.866 213 T HN 0.316 nan 8.240 nan 0.000 0.444 214 E N 0.595 120.846 120.200 0.085 0.000 2.072 214 E HA -0.035 4.315 4.350 0.000 0.000 0.191 214 E C 1.967 178.658 176.600 0.151 0.000 0.985 214 E CA 0.522 56.978 56.400 0.094 0.000 0.801 214 E CB -0.465 29.266 29.700 0.052 0.000 0.750 214 E HN 0.136 nan 8.360 nan 0.000 0.452 215 L N 0.986 122.302 121.223 0.154 0.000 2.042 215 L HA -0.147 4.193 4.340 0.000 0.000 0.210 215 L C 2.187 179.205 176.870 0.247 0.000 1.076 215 L CA 1.861 56.824 54.840 0.206 0.000 0.749 215 L CB -0.964 41.209 42.059 0.189 0.000 0.893 215 L HN 0.237 nan 8.230 nan 0.000 0.432 216 E N -1.139 119.181 120.200 0.201 0.000 2.077 216 E HA -0.177 4.173 4.350 0.000 0.000 0.193 216 E C 2.199 178.988 176.600 0.316 0.000 0.989 216 E CA 1.171 57.712 56.400 0.235 0.000 0.800 216 E CB -0.018 29.781 29.700 0.164 0.000 0.746 216 E HN 0.487 nan 8.360 nan 0.000 0.452 217 A N 0.092 123.043 122.820 0.219 0.000 1.930 217 A HA -0.154 4.166 4.320 0.000 0.000 0.217 217 A C 1.967 179.707 177.584 0.260 0.000 1.175 217 A CA 1.009 53.160 52.037 0.191 0.000 0.627 217 A CB -0.710 18.364 19.000 0.123 0.000 0.815 217 A HN 0.449 nan 8.150 nan 0.000 0.443 218 F N 1.010 121.045 119.950 0.140 0.000 2.146 218 F HA -0.024 4.503 4.527 0.000 0.000 0.298 218 F C 2.446 178.398 175.800 0.254 0.000 1.096 218 F CA 1.085 59.185 58.000 0.168 0.000 1.275 218 F CB -0.334 38.744 39.000 0.131 0.000 1.008 218 F HN 0.229 nan 8.300 nan 0.000 0.480 219 A N -1.311 121.637 122.820 0.214 0.000 2.067 219 A HA -0.195 4.125 4.320 0.000 0.000 0.219 219 A C 1.451 179.002 177.584 -0.054 0.000 1.158 219 A CA 1.715 53.758 52.037 0.011 0.000 0.661 219 A CB -1.147 17.859 19.000 0.010 0.000 0.801 219 A HN 0.617 nan 8.150 nan 0.000 0.452 220 H N -0.992 118.104 119.070 0.043 0.000 2.539 220 H HA 0.185 4.741 4.556 0.000 0.000 0.269 220 H C 0.379 175.707 175.328 0.000 0.000 0.980 220 H CA -0.149 55.915 56.048 0.026 0.000 1.152 220 H CB 0.243 30.022 29.762 0.027 0.000 1.407 220 H HN 0.148 nan 8.280 nan 0.000 0.564 221 R N 2.099 122.626 120.500 0.046 0.000 2.449 221 R HA -0.005 4.335 4.340 0.000 0.000 0.296 221 R C -1.680 174.548 176.300 -0.120 0.000 1.047 221 R CA -1.163 54.875 56.100 -0.103 0.000 1.018 221 R CB 0.364 30.456 30.300 -0.346 0.000 0.962 221 R HN 0.307 nan 8.270 nan 0.000 0.428 222 P HA -0.096 nan 4.420 nan 0.000 0.223 222 P C 0.242 177.489 177.300 -0.088 0.000 1.151 222 P CA 1.007 64.074 63.100 -0.055 0.000 0.787 222 P CB 0.415 32.095 31.700 -0.034 0.000 0.788 223 E N -0.843 119.254 120.200 -0.171 0.000 2.160 223 E HA -0.197 4.153 4.350 0.000 0.000 0.195 223 E C 2.036 178.547 176.600 -0.149 0.000 0.991 223 E CA 0.902 57.197 56.400 -0.174 0.000 0.810 223 E CB -0.787 28.780 29.700 -0.221 0.000 0.742 223 E HN 0.420 nan 8.360 nan 0.000 0.466 224 H N 0.351 119.355 119.070 -0.110 0.000 2.457 224 H HA -0.078 4.478 4.556 0.000 0.000 0.297 224 H C 1.881 177.170 175.328 -0.064 0.000 1.092 224 H CA 1.152 57.136 56.048 -0.106 0.000 1.309 224 H CB 0.062 29.725 29.762 -0.165 0.000 1.382 224 H HN 0.123 nan 8.280 nan 0.000 0.535 225 K N 0.635 121.067 120.400 0.053 0.000 2.097 225 K HA -0.074 4.246 4.320 0.000 0.000 0.205 225 K C 0.959 177.569 176.600 0.017 0.000 1.050 225 K CA 1.570 57.872 56.287 0.025 0.000 0.938 225 K CB 0.246 32.751 32.500 0.008 0.000 0.718 225 K HN 0.320 nan 8.250 nan 0.000 0.442 226 T N -1.473 113.084 114.554 0.004 0.000 3.264 226 T HA 0.186 4.536 4.350 0.000 0.000 0.257 226 T C 0.060 174.761 174.700 0.001 0.000 0.976 226 T CA -0.626 61.474 62.100 -0.000 0.000 0.908 226 T CB 0.513 69.373 68.868 -0.013 0.000 1.082 226 T HN -0.062 nan 8.240 nan 0.000 0.567 227 S N 0.996 116.711 115.700 0.024 0.000 2.638 227 S HA 0.496 4.966 4.470 0.000 0.000 0.302 227 S C -0.145 174.484 174.600 0.048 0.000 1.096 227 S CA -0.626 57.596 58.200 0.037 0.000 0.953 227 S CB 1.576 64.826 63.200 0.085 0.000 1.107 227 S HN 0.406 nan 8.310 nan 0.000 0.503 228 D N 0.490 120.917 120.400 0.045 0.000 2.407 228 D HA 0.237 4.878 4.640 0.000 0.000 0.208 228 D C 0.441 176.764 176.300 0.039 0.000 1.083 228 D CA 0.207 54.235 54.000 0.046 0.000 0.844 228 D CB 0.124 40.952 40.800 0.046 0.000 0.967 228 D HN 0.474 nan 8.370 nan 0.000 0.506 229 S N -2.455 113.302 115.700 0.095 0.000 2.655 229 S HA 0.648 5.118 4.470 0.000 0.000 0.266 229 S C -0.894 173.867 174.600 0.268 0.000 1.149 229 S CA -0.768 57.499 58.200 0.112 0.000 0.818 229 S CB 2.019 65.312 63.200 0.155 0.000 1.130 229 S HN 0.035 nan 8.310 nan 0.000 0.476 230 T N -0.134 114.519 114.554 0.166 0.000 2.821 230 T HA 0.718 5.068 4.350 0.000 0.000 0.306 230 T C -2.252 172.411 174.700 -0.063 0.000 1.313 230 T CA -0.466 61.780 62.100 0.243 0.000 1.012 230 T CB 0.994 70.016 68.868 0.257 0.000 1.298 230 T HN 0.500 nan 8.240 nan 0.000 0.502 231 F N 2.517 122.371 119.950 -0.160 0.000 2.529 231 F HA 0.703 5.230 4.527 0.000 0.000 0.320 231 F C -0.789 174.877 175.800 -0.223 0.000 1.118 231 F CA -0.961 56.883 58.000 -0.260 0.000 0.915 231 F CB 1.858 40.580 39.000 -0.462 0.000 1.161 231 F HN 0.214 nan 8.300 nan 0.000 0.445 232 L N 4.700 125.872 121.223 -0.086 0.000 2.349 232 L HA 0.611 4.951 4.340 0.000 0.000 0.278 232 L C -0.777 175.977 176.870 -0.194 0.000 0.996 232 L CA -0.806 53.899 54.840 -0.225 0.000 0.825 232 L CB 1.535 43.522 42.059 -0.121 0.000 1.243 232 L HN 0.255 nan 8.230 nan 0.000 0.412 233 V N 4.324 124.009 119.914 -0.381 0.000 2.409 233 V HA 0.499 4.620 4.120 0.000 0.000 0.291 233 V C -0.589 175.230 176.094 -0.458 0.000 1.020 233 V CA -0.538 61.611 62.300 -0.252 0.000 0.848 233 V CB 1.625 33.353 31.823 -0.158 0.000 0.990 233 V HN 0.395 nan 8.190 nan 0.000 0.430 234 F N 4.783 124.700 119.950 -0.054 0.000 2.444 234 F HA 0.719 5.246 4.527 0.000 0.000 0.342 234 F C 0.203 175.988 175.800 -0.025 0.000 1.121 234 F CA -0.632 57.343 58.000 -0.041 0.000 0.997 234 F CB 1.859 40.840 39.000 -0.032 0.000 1.130 234 F HN 0.248 nan 8.300 nan 0.000 0.454 235 M N 3.787 123.457 119.600 0.118 0.000 2.067 235 M HA 0.483 4.964 4.480 0.000 0.000 0.286 235 M C -0.591 175.761 176.300 0.086 0.000 0.922 235 M CA -0.198 55.144 55.300 0.069 0.000 0.937 235 M CB 2.011 34.619 32.600 0.012 0.000 1.550 235 M HN 0.629 nan 8.290 nan 0.000 0.433 236 S N 0.182 115.939 115.700 0.094 0.000 2.661 236 S HA 0.505 4.975 4.470 0.000 0.000 0.268 236 S C -1.319 173.307 174.600 0.044 0.000 1.162 236 S CA -0.747 57.548 58.200 0.159 0.000 0.817 236 S CB 1.372 64.717 63.200 0.242 0.000 1.141 236 S HN 0.731 nan 8.310 nan 0.000 0.477 237 H N 0.094 119.211 119.070 0.079 0.000 2.679 237 H HA 0.562 5.118 4.556 0.000 0.000 0.369 237 H C 0.598 175.877 175.328 -0.083 0.000 1.178 237 H CA 1.012 56.993 56.048 -0.112 0.000 1.419 237 H CB 0.900 30.434 29.762 -0.380 0.000 1.458 237 H HN 0.845 nan 8.280 nan 0.000 0.605 238 G N 0.424 109.256 108.800 0.054 0.000 2.677 238 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 238 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 238 G C -0.902 173.961 174.900 -0.062 0.000 1.435 238 G CA -0.634 44.445 45.100 -0.035 0.000 0.826 238 G HN 0.635 nan 8.290 nan 0.000 0.491 239 I N -2.396 118.121 120.570 -0.087 0.000 3.436 239 I HA 0.741 4.911 4.170 0.000 0.000 0.300 239 I C 1.541 177.633 176.117 -0.043 0.000 1.131 239 I CA -1.318 59.946 61.300 -0.061 0.000 1.001 239 I CB 1.802 39.764 38.000 -0.063 0.000 1.305 239 I HN 0.481 nan 8.210 nan 0.000 0.494 240 R N 1.082 121.565 120.500 -0.029 0.000 2.117 240 R HA -0.167 4.173 4.340 0.000 0.000 0.243 240 R C 1.525 177.807 176.300 -0.029 0.000 1.143 240 R CA 2.101 58.187 56.100 -0.025 0.000 0.968 240 R CB -0.583 29.706 30.300 -0.018 0.000 0.863 240 R HN 0.782 nan 8.270 nan 0.000 0.444 241 E N -1.330 118.852 120.200 -0.031 0.000 2.299 241 E HA 0.241 4.592 4.350 0.000 0.000 0.193 241 E C 0.548 177.122 176.600 -0.043 0.000 0.998 241 E CA 0.936 57.317 56.400 -0.031 0.000 0.851 241 E CB 0.551 30.240 29.700 -0.019 0.000 0.795 241 E HN 0.505 nan 8.360 nan 0.000 0.492 242 G N -0.876 107.890 108.800 -0.056 0.000 2.368 242 G HA2 0.158 4.118 3.960 0.000 0.000 0.269 242 G HA3 0.158 4.118 3.960 0.000 0.000 0.269 242 G C -1.445 173.405 174.900 -0.082 0.000 1.291 242 G CA -0.954 44.105 45.100 -0.069 0.000 0.903 242 G HN -0.018 nan 8.290 nan 0.000 0.483 243 I N 0.765 121.283 120.570 -0.086 0.000 2.365 243 I HA 0.369 4.539 4.170 0.000 0.000 0.291 243 I C 0.400 176.487 176.117 -0.050 0.000 1.004 243 I CA -0.492 60.773 61.300 -0.059 0.000 1.311 243 I CB 1.436 39.397 38.000 -0.066 0.000 1.401 243 I HN 0.475 nan 8.210 nan 0.000 0.491 244 C N 5.609 124.889 119.300 -0.034 0.000 2.576 244 C HA 0.462 4.922 4.460 0.000 0.000 0.401 244 C C 1.231 176.339 174.990 0.196 0.000 1.314 244 C CA -0.597 58.402 59.018 -0.031 0.000 1.855 244 C CB -0.696 26.994 27.740 -0.083 0.000 2.537 244 C HN 0.946 nan 8.230 nan 0.000 0.578 245 G N 2.359 111.269 108.800 0.183 0.000 2.616 245 G HA2 0.270 4.230 3.960 0.000 0.000 0.268 245 G HA3 0.270 4.230 3.960 0.000 0.000 0.268 245 G C 0.903 175.989 174.900 0.309 0.000 1.213 245 G CA -0.415 44.806 45.100 0.202 0.000 0.926 245 G HN 0.909 nan 8.290 nan 0.000 0.523 246 K N -0.718 119.759 120.400 0.129 0.000 2.211 246 K HA -0.009 4.311 4.320 0.000 0.000 0.203 246 K C 1.384 178.112 176.600 0.214 0.000 1.050 246 K CA 1.195 57.508 56.287 0.043 0.000 0.945 246 K CB -0.020 32.403 32.500 -0.128 0.000 0.732 246 K HN 0.337 nan 8.250 nan 0.000 0.451 247 K N 0.887 121.397 120.400 0.183 0.000 2.446 247 K HA 0.028 4.348 4.320 0.000 0.000 0.203 247 K C -0.563 176.137 176.600 0.167 0.000 1.027 247 K CA -0.286 56.090 56.287 0.148 0.000 1.166 247 K CB 0.075 32.628 32.500 0.089 0.000 0.869 247 K HN 0.243 nan 8.250 nan 0.000 0.504 248 H N 1.118 120.278 119.070 0.151 0.000 2.764 248 H HA 0.124 4.680 4.556 0.000 0.000 0.341 248 H C -0.319 175.038 175.328 0.048 0.000 1.072 248 H CA 0.008 56.111 56.048 0.092 0.000 1.444 248 H CB 0.628 30.446 29.762 0.094 0.000 1.458 248 H HN 0.090 nan 8.280 nan 0.000 0.572 249 S N 2.283 117.579 115.700 -0.672 0.000 2.607 249 S HA 0.173 4.643 4.470 0.000 0.000 0.273 249 S C 0.690 174.918 174.600 -0.621 0.000 1.148 249 S CA -0.922 56.959 58.200 -0.532 0.000 0.833 249 S CB 1.679 64.751 63.200 -0.212 0.000 1.130 249 S HN 0.813 nan 8.310 nan 0.000 0.470 250 E N 0.231 120.229 120.200 -0.336 0.000 2.153 250 E HA -0.208 4.142 4.350 0.000 0.000 0.194 250 E C 1.516 178.043 176.600 -0.122 0.000 0.988 250 E CA 1.551 57.845 56.400 -0.177 0.000 0.811 250 E CB -0.084 29.562 29.700 -0.090 0.000 0.746 250 E HN 0.695 nan 8.360 nan 0.000 0.466 251 Q N -0.521 119.208 119.800 -0.118 0.000 2.020 251 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 251 Q C 0.506 176.466 176.000 -0.067 0.000 0.974 251 Q CA 0.824 56.583 55.803 -0.073 0.000 0.829 251 Q CB 0.329 29.032 28.738 -0.059 0.000 0.894 251 Q HN 0.015 nan 8.270 nan 0.000 0.433 252 V N 2.492 122.350 119.914 -0.093 0.000 2.266 252 V HA 0.320 4.440 4.120 0.000 0.000 0.271 252 V C -2.477 173.570 176.094 -0.078 0.000 1.032 252 V CA -2.025 60.239 62.300 -0.058 0.000 0.806 252 V CB 0.790 32.594 31.823 -0.032 0.000 1.052 252 V HN 0.031 nan 8.190 nan 0.000 0.449 253 P HA 0.237 nan 4.420 nan 0.000 0.268 253 P C -0.623 176.795 177.300 0.196 0.000 1.204 253 P CA 0.114 63.285 63.100 0.118 0.000 0.768 253 P CB 0.610 32.391 31.700 0.134 0.000 0.842 254 D N 3.228 123.869 120.400 0.401 0.000 2.363 254 D HA 0.304 4.944 4.640 0.000 0.000 0.258 254 D C -1.196 175.195 176.300 0.150 0.000 1.259 254 D CA -0.129 54.007 54.000 0.226 0.000 0.921 254 D CB -0.092 40.834 40.800 0.209 0.000 1.201 254 D HN 0.001 nan 8.370 nan 0.000 0.524 255 I N 2.778 123.395 120.570 0.078 0.000 2.465 255 I HA 0.378 4.549 4.170 0.000 0.000 0.291 255 I C -0.597 175.520 176.117 -0.000 0.000 1.014 255 I CA -1.072 60.229 61.300 0.001 0.000 1.093 255 I CB 1.565 39.552 38.000 -0.022 0.000 1.267 255 I HN 0.310 nan 8.210 nan 0.000 0.431 256 L N 6.565 127.773 121.223 -0.025 0.000 2.272 256 L HA 0.400 4.740 4.340 0.000 0.000 0.289 256 L C -0.019 176.802 176.870 -0.081 0.000 1.032 256 L CA 0.033 54.845 54.840 -0.047 0.000 0.810 256 L CB 0.934 42.955 42.059 -0.063 0.000 1.205 256 L HN 0.549 nan 8.230 nan 0.000 0.422 257 Q N 3.032 122.797 119.800 -0.059 0.000 2.288 257 Q HA 0.115 4.455 4.340 0.000 0.000 0.254 257 Q C 0.856 176.815 176.000 -0.068 0.000 0.932 257 Q CA -0.431 55.338 55.803 -0.057 0.000 0.902 257 Q CB 1.776 30.495 28.738 -0.031 0.000 1.203 257 Q HN 0.775 nan 8.270 nan 0.000 0.415 258 L N 3.942 125.129 121.223 -0.060 0.000 2.081 258 L HA -0.281 4.059 4.340 0.000 0.000 0.212 258 L C 1.782 178.718 176.870 0.109 0.000 1.080 258 L CA 2.041 56.879 54.840 -0.004 0.000 0.754 258 L CB -0.712 41.359 42.059 0.019 0.000 0.893 258 L HN 0.808 nan 8.230 nan 0.000 0.433 259 N N -0.401 118.314 118.700 0.025 0.000 2.094 259 N HA -0.252 4.488 4.740 0.000 0.000 0.191 259 N C 1.718 177.280 175.510 0.086 0.000 1.023 259 N CA 1.643 54.706 53.050 0.021 0.000 0.857 259 N CB 0.004 38.473 38.487 -0.030 0.000 1.013 259 N HN 0.540 nan 8.380 nan 0.000 0.426 260 A N 1.055 123.904 122.820 0.048 0.000 1.929 260 A HA 0.001 4.321 4.320 0.000 0.000 0.216 260 A C 2.279 179.896 177.584 0.056 0.000 1.176 260 A CA 0.552 52.615 52.037 0.044 0.000 0.628 260 A CB -0.446 18.563 19.000 0.015 0.000 0.816 260 A HN 0.347 nan 8.150 nan 0.000 0.444 261 I N -1.688 118.900 120.570 0.031 0.000 2.163 261 I HA -0.277 3.893 4.170 0.000 0.000 0.243 261 I C 2.244 178.368 176.117 0.012 0.000 1.085 261 I CA 1.486 62.780 61.300 -0.010 0.000 1.347 261 I CB -0.394 37.511 38.000 -0.158 0.000 1.044 261 I HN 0.306 nan 8.210 nan 0.000 0.408 262 F N 1.077 121.008 119.950 -0.031 0.000 2.134 262 F HA -0.188 4.339 4.527 0.000 0.000 0.299 262 F C 2.320 178.114 175.800 -0.010 0.000 1.097 262 F CA 1.745 59.733 58.000 -0.019 0.000 1.264 262 F CB -0.809 38.174 39.000 -0.028 0.000 1.001 262 F HN 0.098 nan 8.300 nan 0.000 0.479 263 N N -0.206 118.601 118.700 0.179 0.000 2.120 263 N HA -0.205 4.536 4.740 0.000 0.000 0.188 263 N C 1.825 177.373 175.510 0.065 0.000 1.024 263 N CA 1.327 54.437 53.050 0.100 0.000 0.852 263 N CB -0.242 38.289 38.487 0.073 0.000 1.003 263 N HN 0.261 nan 8.380 nan 0.000 0.424 264 M N 0.145 119.781 119.600 0.061 0.000 2.374 264 M HA -0.044 4.436 4.480 0.000 0.000 0.264 264 M C 0.947 177.264 176.300 0.029 0.000 1.067 264 M CA 0.793 56.127 55.300 0.055 0.000 1.103 264 M CB 0.287 32.934 32.600 0.079 0.000 1.402 264 M HN 0.151 nan 8.290 nan 0.000 0.444 265 L N -0.056 121.171 121.223 0.006 0.000 2.693 265 L HA 0.157 4.497 4.340 0.000 0.000 0.235 265 L C 0.843 177.682 176.870 -0.052 0.000 1.127 265 L CA 0.286 55.101 54.840 -0.041 0.000 0.914 265 L CB -1.273 40.737 42.059 -0.080 0.000 1.193 265 L HN 0.426 nan 8.230 nan 0.000 0.502 266 N N -1.609 117.086 118.700 -0.008 0.000 2.322 266 N HA -0.021 4.719 4.740 0.000 0.000 0.270 266 N C 0.676 176.176 175.510 -0.017 0.000 1.286 266 N CA 0.040 53.093 53.050 0.006 0.000 0.948 266 N CB 0.617 39.133 38.487 0.049 0.000 1.164 266 N HN -0.200 nan 8.380 nan 0.000 0.551 267 T N -0.735 113.815 114.554 -0.005 0.000 2.867 267 T HA -0.136 4.214 4.350 0.000 0.000 0.268 267 T C 1.720 176.409 174.700 -0.017 0.000 1.057 267 T CA 1.101 63.192 62.100 -0.014 0.000 1.136 267 T CB -0.220 68.648 68.868 -0.000 0.000 0.874 267 T HN 0.557 nan 8.240 nan 0.000 0.466 268 K N 1.324 121.720 120.400 -0.007 0.000 2.025 268 K HA -0.032 4.288 4.320 0.000 0.000 0.207 268 K C 1.670 178.259 176.600 -0.018 0.000 1.049 268 K CA 1.567 57.851 56.287 -0.005 0.000 0.933 268 K CB -0.044 32.460 32.500 0.007 0.000 0.714 268 K HN 0.290 nan 8.250 nan 0.000 0.438 269 N N -1.533 117.154 118.700 -0.022 0.000 2.325 269 N HA 0.051 4.792 4.740 0.000 0.000 0.182 269 N C -0.653 174.795 175.510 -0.102 0.000 1.088 269 N CA 0.046 53.073 53.050 -0.038 0.000 0.879 269 N CB 0.928 39.416 38.487 0.002 0.000 0.983 269 N HN 0.065 nan 8.380 nan 0.000 0.471 270 C N 1.551 120.792 119.300 -0.098 0.000 3.517 270 C HA 0.364 4.824 4.460 0.000 0.000 0.202 270 C C -1.696 173.226 174.990 -0.114 0.000 1.370 270 C CA -1.593 57.340 59.018 -0.142 0.000 1.308 270 C CB 0.033 27.682 27.740 -0.151 0.000 1.840 270 C HN 0.217 nan 8.230 nan 0.000 0.525 271 P HA -0.083 nan 4.420 nan 0.000 0.221 271 P C 1.556 178.823 177.300 -0.055 0.000 1.145 271 P CA 1.301 64.366 63.100 -0.059 0.000 0.795 271 P CB 0.201 31.873 31.700 -0.045 0.000 0.775 272 S N -0.275 115.383 115.700 -0.070 0.000 2.419 272 S HA -0.033 4.437 4.470 0.000 0.000 0.233 272 S C 1.612 176.180 174.600 -0.053 0.000 1.016 272 S CA 0.850 59.024 58.200 -0.043 0.000 0.974 272 S CB -0.648 62.543 63.200 -0.015 0.000 0.786 272 S HN 0.203 nan 8.310 nan 0.000 0.492 273 L N 0.930 122.089 121.223 -0.107 0.000 2.700 273 L HA 0.211 4.551 4.340 0.000 0.000 0.234 273 L C 0.770 177.599 176.870 -0.068 0.000 1.156 273 L CA -0.146 54.625 54.840 -0.116 0.000 0.946 273 L CB -0.010 41.918 42.059 -0.218 0.000 1.216 273 L HN 0.096 nan 8.230 nan 0.000 0.493 274 K N 1.425 121.801 120.400 -0.039 0.000 2.489 274 K HA -0.116 4.204 4.320 0.000 0.000 0.278 274 K C -0.005 176.605 176.600 0.016 0.000 1.000 274 K CA 0.541 56.823 56.287 -0.009 0.000 1.012 274 K CB 0.423 32.922 32.500 -0.002 0.000 0.903 274 K HN 0.152 nan 8.250 nan 0.000 0.485 275 D N 1.379 121.805 120.400 0.043 0.000 3.046 275 D HA -0.172 4.468 4.640 0.000 0.000 0.210 275 D C -0.892 175.477 176.300 0.115 0.000 1.124 275 D CA 1.341 55.404 54.000 0.105 0.000 0.986 275 D CB -0.601 40.261 40.800 0.102 0.000 1.118 275 D HN 0.575 nan 8.370 nan 0.000 0.416 276 K N 0.374 120.771 120.400 -0.006 0.000 2.221 276 K HA 0.483 4.803 4.320 0.000 0.000 0.258 276 K C -2.636 173.804 176.600 -0.266 0.000 0.944 276 K CA -1.763 54.456 56.287 -0.113 0.000 0.823 276 K CB 1.813 34.276 32.500 -0.061 0.000 1.113 276 K HN -0.205 nan 8.250 nan 0.000 0.431 277 P HA -0.024 nan 4.420 nan 0.000 0.263 277 P C -1.263 175.839 177.300 -0.330 0.000 1.195 277 P CA 0.059 62.843 63.100 -0.526 0.000 0.762 277 P CB 0.372 31.694 31.700 -0.631 0.000 0.799 278 K N 2.330 122.549 120.400 -0.301 0.000 2.521 278 K HA 0.392 4.712 4.320 0.000 0.000 0.248 278 K C -1.027 175.357 176.600 -0.361 0.000 0.978 278 K CA -0.731 55.380 56.287 -0.293 0.000 0.947 278 K CB 1.358 33.719 32.500 -0.232 0.000 1.165 278 K HN 0.123 nan 8.250 nan 0.000 0.445 279 V N 5.153 124.748 119.914 -0.532 0.000 2.383 279 V HA 0.362 4.483 4.120 0.000 0.000 0.275 279 V C -0.040 175.838 176.094 -0.360 0.000 1.036 279 V CA -0.646 61.320 62.300 -0.558 0.000 0.889 279 V CB 0.731 31.905 31.823 -1.082 0.000 0.985 279 V HN 0.620 nan 8.190 nan 0.000 0.459 280 I N 6.398 126.844 120.570 -0.205 0.000 2.355 280 I HA 0.471 4.641 4.170 0.000 0.000 0.288 280 I C -0.463 175.665 176.117 0.018 0.000 0.999 280 I CA -0.186 61.069 61.300 -0.075 0.000 1.163 280 I CB 1.473 39.398 38.000 -0.123 0.000 1.316 280 I HN 0.438 nan 8.210 nan 0.000 0.454 281 I N 7.472 128.086 120.570 0.073 0.000 2.354 281 I HA 0.431 4.601 4.170 0.000 0.000 0.292 281 I C -0.449 175.749 176.117 0.136 0.000 0.989 281 I CA -0.270 61.082 61.300 0.087 0.000 1.188 281 I CB 1.431 39.478 38.000 0.078 0.000 1.342 281 I HN 0.392 nan 8.210 nan 0.000 0.457 282 I N 5.735 126.371 120.570 0.110 0.000 2.439 282 I HA 0.255 4.425 4.170 0.000 0.000 0.285 282 I C -0.533 175.626 176.117 0.071 0.000 1.021 282 I CA -0.659 60.712 61.300 0.119 0.000 1.091 282 I CB 1.762 39.813 38.000 0.084 0.000 1.242 282 I HN 0.461 nan 8.210 nan 0.000 0.439 283 Q N 6.421 126.262 119.800 0.068 0.000 2.390 283 Q HA 0.819 5.159 4.340 0.000 0.000 0.249 283 Q C -1.210 174.811 176.000 0.035 0.000 0.996 283 Q CA -0.294 55.531 55.803 0.037 0.000 0.899 283 Q CB 1.383 30.134 28.738 0.022 0.000 1.216 283 Q HN 0.765 nan 8.270 nan 0.000 0.465 284 A N 2.645 125.479 122.820 0.024 0.000 2.590 284 A HA 0.490 4.810 4.320 0.000 0.000 0.294 284 A C -0.905 176.690 177.584 0.018 0.000 1.046 284 A CA -0.796 51.254 52.037 0.022 0.000 0.684 284 A CB 0.440 19.457 19.000 0.028 0.000 1.279 284 A HN 0.725 nan 8.150 nan 0.000 0.415 285 C N 0.519 119.836 119.300 0.029 0.000 2.689 285 C HA 0.452 4.912 4.460 0.000 0.000 0.409 285 C C 1.498 176.490 174.990 0.003 0.000 1.293 285 C CA -0.001 59.030 59.018 0.021 0.000 2.136 285 C CB -0.107 27.656 27.740 0.038 0.000 2.719 285 C HN 0.805 nan 8.230 nan 0.000 0.644 286 R N 1.191 121.688 120.500 -0.005 0.000 2.662 286 R HA 0.447 4.787 4.340 0.000 0.000 0.396 286 R C 0.395 176.685 176.300 -0.017 0.000 1.096 286 R CA 0.249 56.341 56.100 -0.015 0.000 1.081 286 R CB 0.509 30.801 30.300 -0.014 0.000 1.382 286 R HN 1.020 nan 8.270 nan 0.000 0.580 287 G N 0.094 108.885 108.800 -0.015 0.000 2.362 287 G HA2 -0.114 3.846 3.960 0.000 0.000 0.288 287 G HA3 -0.114 3.846 3.960 0.000 0.000 0.288 287 G C -1.010 173.882 174.900 -0.014 0.000 1.305 287 G CA -0.679 44.412 45.100 -0.015 0.000 0.910 287 G HN 0.028 nan 8.290 nan 0.000 0.518 288 D N -0.014 120.378 120.400 -0.013 0.000 2.346 288 D HA 0.148 4.788 4.640 0.000 0.000 0.206 288 D C 1.208 177.502 176.300 -0.010 0.000 1.001 288 D CA 0.692 54.685 54.000 -0.013 0.000 0.871 288 D CB 0.363 41.156 40.800 -0.013 0.000 0.943 288 D HN 0.269 nan 8.370 nan 0.000 0.518 289 S N 1.894 117.587 115.700 -0.011 0.000 2.564 289 S HA 0.165 4.635 4.470 0.000 0.000 0.278 289 S C -1.295 173.293 174.600 -0.019 0.000 1.333 289 S CA -0.893 57.299 58.200 -0.013 0.000 1.048 289 S CB 1.494 64.686 63.200 -0.014 0.000 0.900 289 S HN 0.059 nan 8.310 nan 0.000 0.505 290 P HA 0.169 nan 4.420 nan 0.000 0.233 290 P C 0.860 178.129 177.300 -0.051 0.000 1.167 290 P CA 0.610 63.688 63.100 -0.037 0.000 0.770 290 P CB -0.135 31.538 31.700 -0.046 0.000 0.837 291 G N -0.368 108.402 108.800 -0.050 0.000 2.143 291 G HA2 -0.128 3.832 3.960 0.000 0.000 0.248 291 G HA3 -0.128 3.832 3.960 0.000 0.000 0.248 291 G C 0.076 174.930 174.900 -0.077 0.000 0.991 291 G CA 0.101 45.169 45.100 -0.052 0.000 0.689 291 G HN 0.567 nan 8.290 nan 0.000 0.522 292 V N -3.302 116.546 119.914 -0.110 0.000 2.876 292 V HA 0.940 5.060 4.120 0.000 0.000 0.312 292 V C -0.021 175.957 176.094 -0.193 0.000 1.085 292 V CA -0.953 61.243 62.300 -0.174 0.000 0.945 292 V CB 2.136 33.794 31.823 -0.276 0.000 1.017 292 V HN 0.982 nan 8.190 nan 0.000 0.428 293 V N 2.644 122.449 119.914 -0.182 0.000 2.962 293 V HA 0.697 4.817 4.120 0.000 0.000 0.313 293 V C -1.412 174.621 176.094 -0.101 0.000 1.099 293 V CA -0.723 61.509 62.300 -0.114 0.000 0.971 293 V CB 2.412 34.240 31.823 0.009 0.000 1.028 293 V HN 1.008 nan 8.190 nan 0.000 0.430 294 W N 4.985 126.350 121.300 0.110 0.000 2.375 294 W HA 0.679 5.339 4.660 -0.000 0.000 0.336 294 W C -0.420 176.225 176.519 0.211 0.000 1.160 294 W CA -0.294 57.116 57.345 0.108 0.000 1.266 294 W CB 1.263 30.736 29.460 0.022 0.000 1.195 294 W HN 0.572 nan 8.180 nan 0.000 0.599 295 F N 0.219 120.337 119.950 0.280 0.000 2.631 295 F HA 0.671 5.198 4.527 0.000 0.000 0.308 295 F C -1.082 174.802 175.800 0.141 0.000 1.097 295 F CA -2.179 55.916 58.000 0.158 0.000 0.952 295 F CB 0.981 40.036 39.000 0.092 0.000 1.307 295 F HN 0.354 nan 8.300 nan 0.000 0.450 296 K N 0.419 120.868 120.400 0.082 0.000 2.118 296 K HA 0.618 4.938 4.320 0.000 0.000 0.254 296 K C -1.199 175.448 176.600 0.079 0.000 0.961 296 K CA -0.664 55.601 56.287 -0.036 0.000 0.876 296 K CB 1.452 33.953 32.500 0.003 0.000 1.077 296 K HN 0.690 nan 8.250 nan 0.000 0.440 297 D N 0.000 120.404 120.400 0.006 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.055 54.000 0.092 0.000 0.868 297 D CB 0.000 40.827 40.800 0.045 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683