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 1rwv_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 -0.003 0.000 1.109 125 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 126 S N 1.121 116.819 115.700 -0.003 0.000 2.605 126 S HA 0.114 4.584 4.470 0.000 0.000 0.217 126 S C 1.838 176.435 174.600 -0.006 0.000 0.958 126 S CA 0.711 58.909 58.200 -0.004 0.000 0.919 126 S CB -0.258 62.940 63.200 -0.004 0.000 0.780 126 S HN 0.949 nan 8.310 nan 0.000 0.507 127 S N 0.660 116.357 115.700 -0.005 0.000 2.527 127 S HA 0.293 4.763 4.470 0.000 0.000 0.222 127 S C 1.152 175.747 174.600 -0.007 0.000 0.985 127 S CA 0.036 58.232 58.200 -0.006 0.000 0.921 127 S CB -0.614 62.583 63.200 -0.005 0.000 0.772 127 S HN 0.617 nan 8.310 nan 0.000 0.529 128 G N 1.367 110.163 108.800 -0.007 0.000 2.588 128 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 128 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 128 G C 0.937 175.831 174.900 -0.009 0.000 1.236 128 G CA -0.042 45.053 45.100 -0.008 0.000 0.969 128 G HN 0.413 nan 8.290 nan 0.000 0.504 129 S N -1.069 114.624 115.700 -0.011 0.000 2.419 129 S HA -0.119 4.351 4.470 0.000 0.000 0.233 129 S C 1.594 176.187 174.600 -0.011 0.000 1.016 129 S CA 1.805 59.998 58.200 -0.012 0.000 0.974 129 S CB -0.179 63.012 63.200 -0.016 0.000 0.786 129 S HN 0.578 nan 8.310 nan 0.000 0.492 130 E N 1.520 121.714 120.200 -0.010 0.000 2.481 130 E HA 0.366 4.716 4.350 0.000 0.000 0.195 130 E C 1.618 178.214 176.600 -0.008 0.000 1.047 130 E CA 0.359 56.754 56.400 -0.008 0.000 0.867 130 E CB -0.492 29.206 29.700 -0.005 0.000 0.858 130 E HN 0.592 nan 8.360 nan 0.000 0.513 131 G N 2.055 110.850 108.800 -0.008 0.000 2.660 131 G HA2 -0.451 3.509 3.960 0.000 0.000 0.321 131 G HA3 -0.451 3.509 3.960 0.000 0.000 0.321 131 G C 0.882 175.778 174.900 -0.007 0.000 1.246 131 G CA 0.606 45.701 45.100 -0.008 0.000 1.000 131 G HN 0.333 nan 8.290 nan 0.000 0.550 132 N N 0.621 119.317 118.700 -0.008 0.000 2.398 132 N HA 0.132 4.873 4.740 0.000 0.000 0.188 132 N C 0.708 176.217 175.510 -0.003 0.000 1.122 132 N CA 0.612 53.659 53.050 -0.005 0.000 0.866 132 N CB 0.281 38.764 38.487 -0.006 0.000 0.970 132 N HN 0.358 nan 8.380 nan 0.000 0.462 133 V N 2.320 122.232 119.914 -0.003 0.000 2.439 133 V HA 0.031 4.151 4.120 0.000 0.000 0.271 133 V C 0.830 176.928 176.094 0.006 0.000 1.040 133 V CA -0.468 61.833 62.300 0.001 0.000 1.002 133 V CB 0.456 32.279 31.823 0.000 0.000 1.000 133 V HN 0.006 nan 8.190 nan 0.000 0.477 134 K N 4.393 124.799 120.400 0.010 0.000 2.484 134 K HA 0.123 4.443 4.320 0.000 0.000 0.280 134 K C -0.395 176.214 176.600 0.015 0.000 1.013 134 K CA -0.509 55.785 56.287 0.012 0.000 1.029 134 K CB 0.355 32.864 32.500 0.015 0.000 0.902 134 K HN 0.294 nan 8.250 nan 0.000 0.481 135 L N 2.601 123.832 121.223 0.013 0.000 2.417 135 L HA 0.079 4.419 4.340 0.000 0.000 0.268 135 L C 0.205 177.086 176.870 0.019 0.000 1.158 135 L CA -0.337 54.511 54.840 0.014 0.000 0.819 135 L CB 0.810 42.873 42.059 0.007 0.000 1.112 135 L HN 0.731 nan 8.230 nan 0.000 0.458 136 C N 3.422 122.735 119.300 0.022 0.000 2.265 136 C HA 0.565 5.025 4.460 0.000 0.000 0.332 136 C C 0.902 175.902 174.990 0.018 0.000 1.248 136 C CA -0.828 58.206 59.018 0.027 0.000 1.727 136 C CB -0.822 26.942 27.740 0.039 0.000 2.348 136 C HN 0.924 nan 8.230 nan 0.000 0.519 137 S N 5.249 120.959 115.700 0.017 0.000 2.600 137 S HA 0.283 4.753 4.470 0.000 0.000 0.265 137 S C 0.922 175.527 174.600 0.008 0.000 1.325 137 S CA -0.569 57.637 58.200 0.010 0.000 1.002 137 S CB 0.631 63.837 63.200 0.010 0.000 0.921 137 S HN 0.743 nan 8.310 nan 0.000 0.554 138 L N 0.866 122.088 121.223 -0.001 0.000 2.131 138 L HA -0.067 4.274 4.340 0.000 0.000 0.210 138 L C 2.553 179.423 176.870 0.000 0.000 1.092 138 L CA 1.552 56.386 54.840 -0.010 0.000 0.759 138 L CB -0.664 41.383 42.059 -0.019 0.000 0.903 138 L HN 0.739 nan 8.230 nan 0.000 0.435 139 E N -0.571 119.634 120.200 0.008 0.000 2.107 139 E HA -0.178 4.172 4.350 0.000 0.000 0.191 139 E C 2.089 178.707 176.600 0.031 0.000 0.982 139 E CA 0.824 57.235 56.400 0.017 0.000 0.809 139 E CB -0.083 29.627 29.700 0.015 0.000 0.756 139 E HN 0.425 nan 8.360 nan 0.000 0.459 140 E N 0.372 120.591 120.200 0.031 0.000 2.072 140 E HA -0.150 4.200 4.350 0.000 0.000 0.191 140 E C 2.066 178.704 176.600 0.063 0.000 0.985 140 E CA 0.901 57.327 56.400 0.043 0.000 0.801 140 E CB -0.101 29.622 29.700 0.038 0.000 0.750 140 E HN 0.278 nan 8.360 nan 0.000 0.452 141 A N 0.880 123.733 122.820 0.055 0.000 1.969 141 A HA -0.176 4.144 4.320 0.000 0.000 0.218 141 A C 2.043 179.695 177.584 0.113 0.000 1.169 141 A CA 1.035 53.117 52.037 0.075 0.000 0.635 141 A CB -0.142 18.870 19.000 0.020 0.000 0.810 141 A HN 0.097 nan 8.150 nan 0.000 0.445 142 Q N -0.703 119.144 119.800 0.078 0.000 2.187 142 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 142 Q C 2.176 178.264 176.000 0.147 0.000 0.957 142 Q CA 0.901 56.768 55.803 0.108 0.000 0.857 142 Q CB -0.407 28.361 28.738 0.050 0.000 0.929 142 Q HN 0.680 nan 8.270 nan 0.000 0.453 143 R N 0.703 121.267 120.500 0.105 0.000 2.075 143 R HA -0.034 4.306 4.340 0.000 0.000 0.232 143 R C 2.113 178.475 176.300 0.102 0.000 1.126 143 R CA 0.833 56.985 56.100 0.088 0.000 0.963 143 R CB -0.284 30.052 30.300 0.061 0.000 0.858 143 R HN 0.248 nan 8.270 nan 0.000 0.435 144 I N -0.465 120.181 120.570 0.128 0.000 2.315 144 I HA -0.263 3.907 4.170 0.000 0.000 0.248 144 I C 2.200 178.411 176.117 0.156 0.000 1.117 144 I CA 0.953 62.330 61.300 0.128 0.000 1.404 144 I CB -0.326 37.762 38.000 0.147 0.000 1.071 144 I HN 0.332 nan 8.210 nan 0.000 0.419 145 W N 1.521 122.828 121.300 0.011 0.000 2.825 145 W HA -0.097 4.563 4.660 0.000 0.000 0.243 145 W C 2.062 178.584 176.519 0.004 0.000 1.293 145 W CA 0.896 58.246 57.345 0.008 0.000 1.403 145 W CB 0.248 29.713 29.460 0.009 0.000 1.134 145 W HN 0.119 nan 8.180 nan 0.000 0.666 146 K N -0.724 119.752 120.400 0.127 0.000 2.329 146 K HA -0.008 4.312 4.320 0.000 0.000 0.198 146 K C 2.145 178.746 176.600 0.002 0.000 1.085 146 K CA 0.423 56.745 56.287 0.059 0.000 0.961 146 K CB -0.051 32.496 32.500 0.079 0.000 0.971 146 K HN -0.136 nan 8.250 nan 0.000 0.502 147 Q N 0.359 120.163 119.800 0.007 0.000 2.167 147 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 147 Q C -0.126 175.846 176.000 -0.047 0.000 0.970 147 Q CA 1.162 56.958 55.803 -0.011 0.000 0.855 147 Q CB 0.276 29.017 28.738 0.005 0.000 0.911 147 Q HN -0.017 nan 8.270 nan 0.000 0.438 148 K N -0.511 119.837 120.400 -0.086 0.000 2.324 148 K HA 0.256 4.576 4.320 0.000 0.000 0.253 148 K C -0.102 176.342 176.600 -0.259 0.000 0.932 148 K CA -0.206 55.992 56.287 -0.150 0.000 0.799 148 K CB 2.250 34.659 32.500 -0.151 0.000 1.154 148 K HN -0.167 nan 8.250 nan 0.000 0.425 149 S N 0.877 116.429 115.700 -0.247 0.000 2.184 149 S HA 0.184 4.654 4.470 0.000 0.000 0.159 149 S C 0.529 174.854 174.600 -0.457 0.000 1.364 149 S CA 0.385 58.410 58.200 -0.291 0.000 2.236 149 S CB 0.003 63.098 63.200 -0.175 0.000 0.365 149 S HN 0.687 nan 8.310 nan 0.000 0.359 150 A N 0.901 123.526 122.820 -0.324 0.000 3.105 150 A HA 0.332 4.652 4.320 0.000 0.000 0.272 150 A C 0.212 177.624 177.584 -0.288 0.000 1.466 150 A CA -0.150 51.692 52.037 -0.325 0.000 1.101 150 A CB -0.424 18.472 19.000 -0.173 0.000 1.065 150 A HN 0.594 nan 8.150 nan 0.000 0.643 151 E N 0.073 120.077 120.200 -0.327 0.000 2.736 151 E HA 0.274 4.624 4.350 0.000 0.000 0.208 151 E C -0.896 175.523 176.600 -0.301 0.000 0.996 151 E CA 0.077 56.313 56.400 -0.273 0.000 1.104 151 E CB 0.396 29.976 29.700 -0.201 0.000 1.111 151 E HN 0.642 nan 8.360 nan 0.000 0.455 152 I N 0.513 120.871 120.570 -0.352 0.000 2.569 152 I HA 0.226 4.396 4.170 0.000 0.000 0.296 152 I C -0.434 175.597 176.117 -0.143 0.000 1.028 152 I CA -1.094 60.066 61.300 -0.233 0.000 1.082 152 I CB 1.234 39.087 38.000 -0.246 0.000 1.264 152 I HN -0.057 nan 8.210 nan 0.000 0.429 153 Y N 6.033 126.362 120.300 0.048 0.000 2.526 153 Y HA 0.138 4.689 4.550 0.000 0.000 0.330 153 Y C -1.680 174.316 175.900 0.161 0.000 1.156 153 Y CA -1.448 56.702 58.100 0.084 0.000 1.419 153 Y CB -0.165 38.339 38.460 0.073 0.000 1.250 153 Y HN 0.301 nan 8.280 nan 0.000 0.540 154 P HA 0.116 nan 4.420 nan 0.000 0.271 154 P C -0.740 176.687 177.300 0.211 0.000 1.216 154 P CA 0.012 63.282 63.100 0.283 0.000 0.771 154 P CB 1.013 32.840 31.700 0.212 0.000 0.864 155 I N 3.255 123.919 120.570 0.158 0.000 2.377 155 I HA 0.275 4.445 4.170 0.000 0.000 0.293 155 I C 0.896 177.036 176.117 0.038 0.000 0.987 155 I CA -0.674 60.680 61.300 0.090 0.000 1.185 155 I CB 1.039 39.084 38.000 0.073 0.000 1.341 155 I HN 0.281 nan 8.210 nan 0.000 0.455 156 M N 4.044 123.658 119.600 0.023 0.000 2.241 156 M HA 0.138 4.618 4.480 0.000 0.000 0.335 156 M C 0.169 176.457 176.300 -0.020 0.000 1.122 156 M CA -0.343 54.959 55.300 0.003 0.000 1.164 156 M CB 0.346 32.947 32.600 0.002 0.000 1.459 156 M HN 0.457 nan 8.290 nan 0.000 0.461 157 D N 2.224 122.609 120.400 -0.024 0.000 2.531 157 D HA -0.077 4.563 4.640 0.000 0.000 0.239 157 D C 0.678 176.956 176.300 -0.038 0.000 1.144 157 D CA 0.663 54.643 54.000 -0.033 0.000 0.869 157 D CB 0.759 41.542 40.800 -0.029 0.000 1.160 157 D HN 0.527 nan 8.370 nan 0.000 0.484 158 K N 1.876 122.250 120.400 -0.043 0.000 2.147 158 K HA -0.167 4.153 4.320 0.000 0.000 0.205 158 K C 1.842 178.416 176.600 -0.043 0.000 1.049 158 K CA 1.362 57.620 56.287 -0.048 0.000 0.936 158 K CB 0.064 32.536 32.500 -0.046 0.000 0.722 158 K HN 0.454 nan 8.250 nan 0.000 0.446 159 S N -0.490 115.188 115.700 -0.036 0.000 2.428 159 S HA -0.083 4.387 4.470 0.000 0.000 0.230 159 S C 1.792 176.374 174.600 -0.031 0.000 1.014 159 S CA 1.272 59.453 58.200 -0.032 0.000 0.957 159 S CB 0.060 63.243 63.200 -0.028 0.000 0.784 159 S HN 0.370 nan 8.310 nan 0.000 0.499 160 S N 1.086 116.768 115.700 -0.031 0.000 2.549 160 S HA 0.234 4.704 4.470 0.000 0.000 0.225 160 S C 0.694 175.275 174.600 -0.032 0.000 1.039 160 S CA -0.806 57.377 58.200 -0.028 0.000 0.942 160 S CB -0.388 62.798 63.200 -0.022 0.000 0.881 160 S HN 0.718 nan 8.310 nan 0.000 0.503 161 R N 2.026 122.503 120.500 -0.038 0.000 2.594 161 R HA 0.388 4.728 4.340 0.000 0.000 0.272 161 R C -0.701 175.566 176.300 -0.054 0.000 1.074 161 R CA 0.453 56.527 56.100 -0.044 0.000 1.105 161 R CB -0.191 30.078 30.300 -0.052 0.000 1.008 161 R HN 0.172 nan 8.270 nan 0.000 0.472 162 T N 0.639 115.162 114.554 -0.051 0.000 3.331 162 T HA 0.302 4.652 4.350 0.000 0.000 0.381 162 T C -0.039 174.630 174.700 -0.052 0.000 1.656 162 T CA -0.933 61.134 62.100 -0.056 0.000 1.453 162 T CB 0.219 69.052 68.868 -0.059 0.000 1.066 162 T HN 0.546 nan 8.240 nan 0.000 0.655 163 R N 1.390 121.847 120.500 -0.071 0.000 2.491 163 R HA 0.480 4.820 4.340 0.000 0.000 0.283 163 R C -0.780 175.594 176.300 0.124 0.000 1.072 163 R CA -0.540 55.539 56.100 -0.036 0.000 1.048 163 R CB 0.451 30.509 30.300 -0.404 0.000 0.983 163 R HN 0.341 nan 8.270 nan 0.000 0.450 164 L N 1.840 123.242 121.223 0.298 0.000 2.362 164 L HA 0.643 4.984 4.340 0.000 0.000 0.271 164 L C -0.629 176.604 176.870 0.605 0.000 1.002 164 L CA -0.294 54.753 54.840 0.345 0.000 0.818 164 L CB 2.021 44.108 42.059 0.048 0.000 1.298 164 L HN 0.791 nan 8.230 nan 0.000 0.420 165 A N 2.873 125.966 122.820 0.455 0.000 2.498 165 A HA 0.870 5.191 4.320 0.000 0.000 0.298 165 A C -1.939 175.621 177.584 -0.041 0.000 1.075 165 A CA -0.486 51.687 52.037 0.228 0.000 0.714 165 A CB 1.757 20.776 19.000 0.032 0.000 1.299 165 A HN 0.578 nan 8.150 nan 0.000 0.407 166 L N 1.888 122.862 121.223 -0.416 0.000 2.381 166 L HA 0.742 5.082 4.340 0.000 0.000 0.274 166 L C -1.429 175.156 176.870 -0.475 0.000 0.988 166 L CA -0.214 54.272 54.840 -0.591 0.000 0.824 166 L CB 1.260 42.602 42.059 -1.195 0.000 1.263 166 L HN 0.588 nan 8.230 nan 0.000 0.410 167 I N 6.333 126.695 120.570 -0.347 0.000 2.362 167 I HA 0.411 4.582 4.170 0.000 0.000 0.289 167 I C -0.598 175.329 176.117 -0.316 0.000 0.994 167 I CA -0.372 60.734 61.300 -0.323 0.000 1.158 167 I CB 1.518 39.399 38.000 -0.198 0.000 1.315 167 I HN 0.500 nan 8.210 nan 0.000 0.451 168 I N 6.250 126.580 120.570 -0.401 0.000 2.330 168 I HA 0.303 4.473 4.170 0.000 0.000 0.289 168 I C -0.586 175.453 176.117 -0.131 0.000 1.001 168 I CA -0.395 60.756 61.300 -0.249 0.000 1.193 168 I CB 1.613 39.468 38.000 -0.242 0.000 1.345 168 I HN 0.553 nan 8.210 nan 0.000 0.461 169 C N 6.681 125.928 119.300 -0.089 0.000 2.364 169 C HA 0.434 4.894 4.460 0.000 0.000 0.324 169 C C -0.381 174.569 174.990 -0.067 0.000 1.234 169 C CA -0.605 58.381 59.018 -0.052 0.000 1.417 169 C CB 0.170 27.875 27.740 -0.058 0.000 2.101 169 C HN 0.793 nan 8.230 nan 0.000 0.466 170 N N 3.819 122.490 118.700 -0.048 0.000 2.437 170 N HA 0.252 4.992 4.740 0.000 0.000 0.259 170 N C 0.429 175.831 175.510 -0.180 0.000 0.983 170 N CA -0.097 52.826 53.050 -0.212 0.000 0.937 170 N CB 1.603 39.947 38.487 -0.239 0.000 1.122 170 N HN 0.901 nan 8.380 nan 0.000 0.499 171 E N 2.355 122.399 120.200 -0.259 0.000 2.288 171 E HA 0.065 4.415 4.350 0.000 0.000 0.200 171 E C -0.419 176.164 176.600 -0.028 0.000 0.880 171 E CA 0.266 56.640 56.400 -0.043 0.000 0.971 171 E CB 0.434 30.116 29.700 -0.030 0.000 0.954 171 E HN 0.406 nan 8.360 nan 0.000 0.489 172 E N 0.181 120.250 120.200 -0.218 0.000 2.146 172 E HA 0.355 4.705 4.350 0.000 0.000 0.282 172 E C -1.465 174.969 176.600 -0.277 0.000 0.989 172 E CA -0.344 55.998 56.400 -0.097 0.000 0.799 172 E CB 0.983 30.647 29.700 -0.060 0.000 1.088 172 E HN 0.079 nan 8.360 nan 0.000 0.397 173 F N 1.274 121.268 119.950 0.074 0.000 2.579 173 F HA 0.265 4.792 4.527 0.000 0.000 0.324 173 F C 1.117 176.953 175.800 0.060 0.000 1.058 173 F CA -0.801 57.251 58.000 0.086 0.000 0.944 173 F CB 1.524 40.609 39.000 0.141 0.000 1.245 173 F HN 0.378 nan 8.300 nan 0.000 0.477 174 D N 0.010 120.552 120.400 0.237 0.000 2.117 174 D HA -0.087 4.553 4.640 0.000 0.000 0.198 174 D C 1.524 177.893 176.300 0.116 0.000 0.982 174 D CA 1.621 55.701 54.000 0.134 0.000 0.828 174 D CB 0.106 40.965 40.800 0.098 0.000 0.967 174 D HN 0.383 nan 8.370 nan 0.000 0.464 175 S N -0.742 115.034 115.700 0.127 0.000 2.830 175 S HA 0.227 4.697 4.470 0.000 0.000 0.249 175 S C 0.970 175.583 174.600 0.021 0.000 1.084 175 S CA -0.413 57.817 58.200 0.051 0.000 0.852 175 S CB 0.893 64.095 63.200 0.002 0.000 0.802 175 S HN 0.176 nan 8.310 nan 0.000 0.481 176 I N 1.817 122.390 120.570 0.005 0.000 2.662 176 I HA 0.413 4.583 4.170 0.000 0.000 0.291 176 I C -2.802 173.277 176.117 -0.063 0.000 1.046 176 I CA -2.585 58.616 61.300 -0.164 0.000 1.361 176 I CB -0.327 37.390 38.000 -0.471 0.000 1.429 176 I HN -0.138 nan 8.210 nan 0.000 0.558 177 P HA 0.003 nan 4.420 nan 0.000 0.267 177 P C -0.464 176.981 177.300 0.242 0.000 1.201 177 P CA -0.202 62.938 63.100 0.067 0.000 0.775 177 P CB 0.394 32.112 31.700 0.030 0.000 0.854 178 R N 2.922 123.551 120.500 0.214 0.000 2.489 178 R HA 0.055 4.396 4.340 0.000 0.000 0.287 178 R C 0.294 176.715 176.300 0.202 0.000 1.053 178 R CA 0.109 56.357 56.100 0.246 0.000 1.036 178 R CB 0.208 30.597 30.300 0.149 0.000 0.966 178 R HN 0.428 nan 8.270 nan 0.000 0.432 179 R N 2.796 123.422 120.500 0.210 0.000 4.164 179 R HA 0.068 4.408 4.340 0.000 0.000 0.195 179 R C -0.250 176.085 176.300 0.058 0.000 1.712 179 R CA 0.018 56.169 56.100 0.085 0.000 1.457 179 R CB 0.050 30.376 30.300 0.043 0.000 1.387 179 R HN 0.493 nan 8.270 nan 0.000 0.785 180 T N 0.373 114.962 114.554 0.058 0.000 2.871 180 T HA 0.142 4.492 4.350 0.000 0.000 0.296 180 T C 1.406 176.120 174.700 0.023 0.000 0.998 180 T CA 1.102 63.225 62.100 0.039 0.000 1.162 180 T CB 1.084 69.975 68.868 0.039 0.000 0.947 180 T HN 0.804 nan 8.240 nan 0.000 0.536 181 G N 1.962 110.771 108.800 0.015 0.000 2.195 181 G HA2 -0.194 3.766 3.960 0.000 0.000 0.224 181 G HA3 -0.194 3.766 3.960 0.000 0.000 0.224 181 G C 1.148 176.049 174.900 0.001 0.000 0.990 181 G CA 0.158 45.262 45.100 0.007 0.000 0.639 181 G HN 1.001 nan 8.290 nan 0.000 0.514 182 A N 0.253 123.074 122.820 0.002 0.000 1.978 182 A HA 0.132 4.452 4.320 0.000 0.000 0.220 182 A C 1.911 179.487 177.584 -0.013 0.000 1.170 182 A CA 2.414 54.447 52.037 -0.006 0.000 0.636 182 A CB -0.329 18.670 19.000 -0.002 0.000 0.810 182 A HN 0.578 nan 8.150 nan 0.000 0.448 183 E N -0.295 119.898 120.200 -0.011 0.000 2.118 183 E HA -0.121 4.229 4.350 0.000 0.000 0.195 183 E C 1.904 178.494 176.600 -0.016 0.000 0.992 183 E CA 1.291 57.681 56.400 -0.015 0.000 0.804 183 E CB -0.333 29.361 29.700 -0.011 0.000 0.741 183 E HN 0.328 nan 8.360 nan 0.000 0.458 184 V N 1.361 121.268 119.914 -0.012 0.000 2.343 184 V HA -0.259 3.861 4.120 0.000 0.000 0.247 184 V C 1.593 177.677 176.094 -0.017 0.000 1.051 184 V CA 2.086 64.378 62.300 -0.013 0.000 1.036 184 V CB -0.508 31.310 31.823 -0.008 0.000 0.654 184 V HN 0.278 nan 8.190 nan 0.000 0.451 185 D N 0.051 120.441 120.400 -0.018 0.000 2.117 185 D HA -0.105 4.536 4.640 0.000 0.000 0.198 185 D C 2.109 178.389 176.300 -0.034 0.000 0.982 185 D CA 1.318 55.304 54.000 -0.023 0.000 0.828 185 D CB -0.178 40.611 40.800 -0.019 0.000 0.967 185 D HN 0.399 nan 8.370 nan 0.000 0.464 186 I N 1.082 121.630 120.570 -0.035 0.000 2.127 186 I HA -0.265 3.905 4.170 0.000 0.000 0.241 186 I C 2.408 178.499 176.117 -0.044 0.000 1.075 186 I CA 1.178 62.450 61.300 -0.046 0.000 1.334 186 I CB -0.457 37.517 38.000 -0.044 0.000 1.040 186 I HN -0.023 nan 8.210 nan 0.000 0.405 187 T N 0.458 114.992 114.554 -0.034 0.000 2.652 187 T HA -0.162 4.188 4.350 0.000 0.000 0.267 187 T C 1.924 176.603 174.700 -0.034 0.000 1.039 187 T CA 1.679 63.760 62.100 -0.031 0.000 1.153 187 T CB -0.915 67.939 68.868 -0.023 0.000 0.863 187 T HN 0.595 nan 8.240 nan 0.000 0.428 188 G N 1.526 110.306 108.800 -0.033 0.000 2.446 188 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 188 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 188 G C 1.550 176.421 174.900 -0.049 0.000 1.168 188 G CA 0.879 45.959 45.100 -0.035 0.000 0.771 188 G HN 0.266 nan 8.290 nan 0.000 0.551 189 M N 0.679 120.245 119.600 -0.057 0.000 2.132 189 M HA -0.006 4.474 4.480 0.000 0.000 0.263 189 M C 2.750 178.994 176.300 -0.094 0.000 1.065 189 M CA 1.321 56.573 55.300 -0.081 0.000 1.122 189 M CB -1.597 30.955 32.600 -0.080 0.000 1.365 189 M HN 0.168 nan 8.290 nan 0.000 0.411 190 T N 0.946 115.455 114.554 -0.075 0.000 2.684 190 T HA -0.150 4.200 4.350 0.000 0.000 0.267 190 T C 1.904 176.571 174.700 -0.055 0.000 1.036 190 T CA 1.326 63.386 62.100 -0.066 0.000 1.148 190 T CB -0.075 68.762 68.868 -0.051 0.000 0.863 190 T HN 0.190 nan 8.240 nan 0.000 0.436 191 M N 0.606 120.178 119.600 -0.047 0.000 2.117 191 M HA 0.069 4.549 4.480 0.000 0.000 0.262 191 M C 2.346 178.618 176.300 -0.046 0.000 1.065 191 M CA 1.070 56.348 55.300 -0.038 0.000 1.114 191 M CB -1.529 31.053 32.600 -0.031 0.000 1.361 191 M HN 0.225 nan 8.290 nan 0.000 0.408 192 L N 0.593 121.777 121.223 -0.065 0.000 2.017 192 L HA -0.141 4.199 4.340 0.000 0.000 0.208 192 L C 2.161 178.964 176.870 -0.112 0.000 1.073 192 L CA 1.733 56.522 54.840 -0.084 0.000 0.745 192 L CB -0.736 41.261 42.059 -0.103 0.000 0.894 192 L HN 0.226 nan 8.230 nan 0.000 0.432 193 L N -0.971 120.161 121.223 -0.152 0.000 2.141 193 L HA -0.196 4.144 4.340 0.000 0.000 0.209 193 L C 2.667 179.555 176.870 0.029 0.000 1.094 193 L CA 1.182 55.916 54.840 -0.177 0.000 0.763 193 L CB -0.592 41.313 42.059 -0.255 0.000 0.908 193 L HN 0.433 nan 8.230 nan 0.000 0.437 194 Q N -0.220 119.584 119.800 0.006 0.000 2.079 194 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 194 Q C 1.992 178.001 176.000 0.014 0.000 0.974 194 Q CA 1.197 57.015 55.803 0.025 0.000 0.840 194 Q CB -0.100 28.639 28.738 0.002 0.000 0.898 194 Q HN 0.524 nan 8.270 nan 0.000 0.430 195 N N 0.816 119.514 118.700 -0.003 0.000 2.149 195 N HA -0.140 4.600 4.740 0.000 0.000 0.188 195 N C 1.606 177.120 175.510 0.006 0.000 1.019 195 N CA 1.065 54.111 53.050 -0.006 0.000 0.857 195 N CB -0.138 38.340 38.487 -0.016 0.000 0.997 195 N HN 0.254 nan 8.380 nan 0.000 0.426 196 L N -0.702 120.540 121.223 0.033 0.000 2.599 196 L HA 0.152 4.492 4.340 0.000 0.000 0.230 196 L C 1.139 178.025 176.870 0.026 0.000 1.141 196 L CA 0.341 55.229 54.840 0.080 0.000 0.877 196 L CB -0.131 42.006 42.059 0.129 0.000 1.009 196 L HN 0.243 nan 8.230 nan 0.000 0.447 197 G N -1.389 107.401 108.800 -0.015 0.000 2.138 197 G HA2 -0.257 3.703 3.960 0.000 0.000 0.193 197 G HA3 -0.257 3.703 3.960 0.000 0.000 0.193 197 G C -0.264 174.485 174.900 -0.251 0.000 0.998 197 G CA -0.680 44.328 45.100 -0.154 0.000 0.668 197 G HN 0.195 nan 8.290 nan 0.000 0.516 198 Y N 1.298 121.588 120.300 -0.018 0.000 2.342 198 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 198 Y C 0.904 176.805 175.900 0.002 0.000 1.067 198 Y CA -0.586 57.520 58.100 0.011 0.000 1.128 198 Y CB 1.865 40.336 38.460 0.018 0.000 1.200 198 Y HN 0.086 nan 8.280 nan 0.000 0.464 199 S N 2.580 118.371 115.700 0.151 0.000 2.474 199 S HA 0.359 4.829 4.470 0.000 0.000 0.276 199 S C -0.439 174.234 174.600 0.122 0.000 1.227 199 S CA -0.704 57.553 58.200 0.096 0.000 1.050 199 S CB 0.203 63.436 63.200 0.055 0.000 0.939 199 S HN 0.371 nan 8.310 nan 0.000 0.490 200 V N 3.867 123.823 119.914 0.070 0.000 2.370 200 V HA 0.289 4.409 4.120 0.000 0.000 0.283 200 V C 0.015 176.117 176.094 0.013 0.000 1.023 200 V CA -0.847 61.475 62.300 0.036 0.000 0.857 200 V CB 1.483 33.302 31.823 -0.007 0.000 0.985 200 V HN 0.691 nan 8.190 nan 0.000 0.443 201 D N 3.691 124.096 120.400 0.007 0.000 2.249 201 D HA 0.432 5.073 4.640 0.000 0.000 0.246 201 D C -0.688 175.564 176.300 -0.080 0.000 1.114 201 D CA -0.001 53.990 54.000 -0.016 0.000 0.854 201 D CB 1.909 42.724 40.800 0.025 0.000 1.132 201 D HN 0.290 nan 8.370 nan 0.000 0.461 202 V N 5.315 125.189 119.914 -0.066 0.000 2.357 202 V HA 0.363 4.483 4.120 0.000 0.000 0.284 202 V C 0.133 176.181 176.094 -0.078 0.000 1.018 202 V CA -0.754 61.494 62.300 -0.087 0.000 0.841 202 V CB 1.483 33.264 31.823 -0.069 0.000 0.991 202 V HN 0.332 nan 8.190 nan 0.000 0.437 203 K N 4.413 124.754 120.400 -0.099 0.000 2.345 203 K HA 0.654 4.974 4.320 0.000 0.000 0.255 203 K C -0.892 175.659 176.600 -0.082 0.000 0.934 203 K CA -0.699 55.541 56.287 -0.079 0.000 0.801 203 K CB 2.938 35.392 32.500 -0.076 0.000 1.137 203 K HN 0.548 nan 8.250 nan 0.000 0.424 204 K N 1.699 122.056 120.400 -0.071 0.000 2.318 204 K HA 0.317 4.637 4.320 0.000 0.000 0.249 204 K C -0.616 175.928 176.600 -0.095 0.000 0.942 204 K CA -0.899 55.338 56.287 -0.083 0.000 0.808 204 K CB 1.367 33.822 32.500 -0.076 0.000 1.189 204 K HN 0.541 nan 8.250 nan 0.000 0.428 205 N N 1.770 120.385 118.700 -0.141 0.000 2.641 205 N HA -0.202 4.538 4.740 0.000 0.000 0.267 205 N C -1.176 174.261 175.510 -0.122 0.000 1.087 205 N CA 0.848 53.783 53.050 -0.193 0.000 0.731 205 N CB -1.116 37.260 38.487 -0.186 0.000 0.886 205 N HN 0.469 nan 8.380 nan 0.000 0.547 206 L N 0.018 121.188 121.223 -0.089 0.000 2.334 206 L HA 0.503 4.843 4.340 0.000 0.000 0.273 206 L C 1.399 178.268 176.870 -0.000 0.000 1.013 206 L CA -0.921 53.901 54.840 -0.030 0.000 0.816 206 L CB 1.768 43.825 42.059 -0.002 0.000 1.278 206 L HN 0.263 nan 8.230 nan 0.000 0.431 207 T N -1.488 113.079 114.554 0.022 0.000 2.788 207 T HA 0.303 4.654 4.350 0.000 0.000 0.287 207 T C 1.218 175.956 174.700 0.062 0.000 1.007 207 T CA -0.023 62.108 62.100 0.052 0.000 1.005 207 T CB 1.347 70.245 68.868 0.049 0.000 1.012 207 T HN 0.660 nan 8.240 nan 0.000 0.530 208 A N 0.646 123.510 122.820 0.073 0.000 1.940 208 A HA -0.046 4.274 4.320 0.000 0.000 0.219 208 A C 2.685 180.302 177.584 0.057 0.000 1.176 208 A CA 2.131 54.207 52.037 0.064 0.000 0.631 208 A CB -1.445 17.590 19.000 0.058 0.000 0.814 208 A HN 0.878 nan 8.150 nan 0.000 0.446 209 S N -0.482 115.248 115.700 0.051 0.000 2.368 209 S HA -0.168 4.302 4.470 0.000 0.000 0.225 209 S C 1.672 176.299 174.600 0.046 0.000 1.030 209 S CA 1.581 59.808 58.200 0.045 0.000 0.999 209 S CB -0.475 62.748 63.200 0.038 0.000 0.844 209 S HN 0.582 nan 8.310 nan 0.000 0.459 210 D N 0.993 121.419 120.400 0.043 0.000 2.144 210 D HA -0.052 4.588 4.640 0.000 0.000 0.200 210 D C 1.985 178.316 176.300 0.053 0.000 0.978 210 D CA 1.058 55.081 54.000 0.039 0.000 0.833 210 D CB -0.313 40.502 40.800 0.026 0.000 0.961 210 D HN 0.459 nan 8.370 nan 0.000 0.470 211 M N 0.247 119.889 119.600 0.069 0.000 2.117 211 M HA -0.133 4.347 4.480 0.000 0.000 0.262 211 M C 2.222 178.591 176.300 0.115 0.000 1.065 211 M CA 1.230 56.594 55.300 0.107 0.000 1.114 211 M CB -0.413 32.273 32.600 0.143 0.000 1.361 211 M HN -0.053 nan 8.290 nan 0.000 0.408 212 T N 0.137 114.745 114.554 0.090 0.000 2.746 212 T HA -0.130 4.220 4.350 0.000 0.000 0.267 212 T C 1.751 176.505 174.700 0.089 0.000 1.039 212 T CA 1.957 64.109 62.100 0.086 0.000 1.142 212 T CB -0.402 68.504 68.868 0.064 0.000 0.866 212 T HN 0.422 nan 8.240 nan 0.000 0.444 213 T N 1.436 116.033 114.554 0.072 0.000 2.746 213 T HA -0.089 4.261 4.350 0.000 0.000 0.267 213 T C 1.990 176.739 174.700 0.082 0.000 1.039 213 T CA 1.207 63.346 62.100 0.064 0.000 1.142 213 T CB -0.238 68.656 68.868 0.043 0.000 0.866 213 T HN 0.253 nan 8.240 nan 0.000 0.444 214 E N 0.585 120.835 120.200 0.083 0.000 2.106 214 E HA -0.008 4.342 4.350 0.000 0.000 0.192 214 E C 1.934 178.623 176.600 0.147 0.000 0.984 214 E CA 0.446 56.900 56.400 0.091 0.000 0.806 214 E CB -0.456 29.273 29.700 0.048 0.000 0.750 214 E HN 0.169 nan 8.360 nan 0.000 0.458 215 L N 0.794 122.110 121.223 0.155 0.000 2.056 215 L HA -0.098 4.242 4.340 0.000 0.000 0.207 215 L C 2.156 179.175 176.870 0.248 0.000 1.078 215 L CA 1.735 56.700 54.840 0.209 0.000 0.749 215 L CB -0.793 41.383 42.059 0.195 0.000 0.901 215 L HN 0.190 nan 8.230 nan 0.000 0.433 216 E N -1.040 119.280 120.200 0.200 0.000 2.077 216 E HA -0.199 4.151 4.350 0.000 0.000 0.193 216 E C 2.210 178.998 176.600 0.314 0.000 0.989 216 E CA 1.192 57.733 56.400 0.234 0.000 0.800 216 E CB -0.038 29.761 29.700 0.164 0.000 0.746 216 E HN 0.487 nan 8.360 nan 0.000 0.452 217 A N 0.197 123.146 122.820 0.215 0.000 1.902 217 A HA -0.176 4.145 4.320 0.000 0.000 0.217 217 A C 1.988 179.732 177.584 0.266 0.000 1.181 217 A CA 1.144 53.294 52.037 0.189 0.000 0.623 217 A CB -0.774 18.299 19.000 0.122 0.000 0.818 217 A HN 0.454 nan 8.150 nan 0.000 0.443 218 F N 1.006 121.041 119.950 0.141 0.000 2.134 218 F HA -0.055 4.472 4.527 0.000 0.000 0.299 218 F C 2.491 178.445 175.800 0.257 0.000 1.097 218 F CA 1.034 59.137 58.000 0.171 0.000 1.264 218 F CB -0.410 38.671 39.000 0.135 0.000 1.001 218 F HN 0.236 nan 8.300 nan 0.000 0.479 219 A N -1.243 121.706 122.820 0.214 0.000 2.070 219 A HA -0.219 4.101 4.320 0.000 0.000 0.220 219 A C 1.539 179.101 177.584 -0.038 0.000 1.159 219 A CA 1.864 53.914 52.037 0.022 0.000 0.656 219 A CB -1.151 17.864 19.000 0.024 0.000 0.800 219 A HN 0.613 nan 8.150 nan 0.000 0.453 220 H N -0.878 118.219 119.070 0.044 0.000 2.553 220 H HA 0.171 4.727 4.556 0.000 0.000 0.265 220 H C 0.314 175.642 175.328 -0.001 0.000 0.964 220 H CA -0.132 55.932 56.048 0.026 0.000 1.156 220 H CB 0.240 30.019 29.762 0.028 0.000 1.411 220 H HN 0.161 nan 8.280 nan 0.000 0.558 221 R N 2.145 122.672 120.500 0.045 0.000 2.484 221 R HA -0.016 4.325 4.340 0.000 0.000 0.293 221 R C -1.700 174.529 176.300 -0.119 0.000 1.023 221 R CA -1.120 54.916 56.100 -0.106 0.000 1.037 221 R CB 0.136 30.219 30.300 -0.361 0.000 0.951 221 R HN 0.320 nan 8.270 nan 0.000 0.418 222 P HA -0.088 nan 4.420 nan 0.000 0.223 222 P C 0.221 177.467 177.300 -0.091 0.000 1.151 222 P CA 0.951 64.017 63.100 -0.057 0.000 0.787 222 P CB 0.413 32.093 31.700 -0.035 0.000 0.788 223 E N -0.954 119.141 120.200 -0.176 0.000 2.204 223 E HA -0.184 4.166 4.350 0.000 0.000 0.195 223 E C 2.013 178.517 176.600 -0.160 0.000 0.990 223 E CA 0.822 57.115 56.400 -0.179 0.000 0.821 223 E CB -0.716 28.852 29.700 -0.218 0.000 0.750 223 E HN 0.423 nan 8.360 nan 0.000 0.477 224 H N 0.628 119.632 119.070 -0.109 0.000 2.422 224 H HA -0.043 4.513 4.556 0.000 0.000 0.298 224 H C 1.793 177.082 175.328 -0.065 0.000 1.098 224 H CA 1.034 57.019 56.048 -0.106 0.000 1.315 224 H CB 0.082 29.745 29.762 -0.165 0.000 1.382 224 H HN 0.118 nan 8.280 nan 0.000 0.523 225 K N 0.342 120.773 120.400 0.052 0.000 2.103 225 K HA -0.083 4.237 4.320 0.000 0.000 0.207 225 K C 1.211 177.820 176.600 0.014 0.000 1.048 225 K CA 1.725 58.026 56.287 0.023 0.000 0.930 225 K CB 0.055 32.558 32.500 0.005 0.000 0.716 225 K HN 0.361 nan 8.250 nan 0.000 0.444 226 T N -1.722 112.833 114.554 0.001 0.000 3.264 226 T HA 0.177 4.527 4.350 0.000 0.000 0.257 226 T C 0.136 174.835 174.700 -0.002 0.000 0.976 226 T CA -0.552 61.545 62.100 -0.004 0.000 0.908 226 T CB 0.484 69.342 68.868 -0.017 0.000 1.082 226 T HN -0.104 nan 8.240 nan 0.000 0.567 227 S N 1.123 116.837 115.700 0.022 0.000 2.638 227 S HA 0.505 4.975 4.470 0.000 0.000 0.302 227 S C -0.199 174.432 174.600 0.051 0.000 1.096 227 S CA -0.626 57.597 58.200 0.038 0.000 0.953 227 S CB 1.518 64.773 63.200 0.092 0.000 1.107 227 S HN 0.417 nan 8.310 nan 0.000 0.503 228 D N 0.295 120.726 120.400 0.052 0.000 2.433 228 D HA 0.255 4.895 4.640 0.000 0.000 0.211 228 D C 0.234 176.568 176.300 0.056 0.000 1.114 228 D CA 0.106 54.140 54.000 0.056 0.000 0.837 228 D CB 0.115 40.949 40.800 0.057 0.000 0.984 228 D HN 0.486 nan 8.370 nan 0.000 0.505 229 S N -2.458 113.309 115.700 0.112 0.000 2.656 229 S HA 0.600 5.070 4.470 0.000 0.000 0.265 229 S C -0.982 173.796 174.600 0.296 0.000 1.110 229 S CA -0.829 57.451 58.200 0.133 0.000 0.821 229 S CB 1.905 65.219 63.200 0.189 0.000 1.099 229 S HN 0.035 nan 8.310 nan 0.000 0.471 230 T N 0.089 114.749 114.554 0.176 0.000 2.853 230 T HA 0.713 5.063 4.350 0.000 0.000 0.311 230 T C -2.201 172.464 174.700 -0.058 0.000 1.307 230 T CA -0.457 61.792 62.100 0.249 0.000 1.019 230 T CB 0.924 69.959 68.868 0.279 0.000 1.264 230 T HN 0.498 nan 8.240 nan 0.000 0.497 231 F N 2.797 122.649 119.950 -0.163 0.000 2.520 231 F HA 0.709 5.236 4.527 0.000 0.000 0.322 231 F C -0.652 175.024 175.800 -0.206 0.000 1.103 231 F CA -0.990 56.863 58.000 -0.246 0.000 0.926 231 F CB 1.790 40.529 39.000 -0.434 0.000 1.154 231 F HN 0.203 nan 8.300 nan 0.000 0.453 232 L N 4.594 125.779 121.223 -0.064 0.000 2.349 232 L HA 0.608 4.948 4.340 0.000 0.000 0.278 232 L C -0.800 175.960 176.870 -0.182 0.000 0.996 232 L CA -0.791 53.924 54.840 -0.209 0.000 0.825 232 L CB 1.542 43.546 42.059 -0.092 0.000 1.243 232 L HN 0.256 nan 8.230 nan 0.000 0.412 233 V N 4.188 123.875 119.914 -0.379 0.000 2.444 233 V HA 0.504 4.625 4.120 0.000 0.000 0.294 233 V C -0.604 175.223 176.094 -0.445 0.000 1.022 233 V CA -0.552 61.602 62.300 -0.244 0.000 0.850 233 V CB 1.639 33.373 31.823 -0.149 0.000 0.992 233 V HN 0.396 nan 8.190 nan 0.000 0.426 234 F N 4.737 124.657 119.950 -0.050 0.000 2.467 234 F HA 0.748 5.275 4.527 0.000 0.000 0.336 234 F C 0.174 175.960 175.800 -0.022 0.000 1.123 234 F CA -0.643 57.334 58.000 -0.038 0.000 0.964 234 F CB 1.896 40.879 39.000 -0.029 0.000 1.136 234 F HN 0.254 nan 8.300 nan 0.000 0.447 235 M N 3.628 123.302 119.600 0.123 0.000 2.165 235 M HA 0.539 5.019 4.480 0.000 0.000 0.283 235 M C -0.588 175.765 176.300 0.088 0.000 0.978 235 M CA -0.263 55.081 55.300 0.073 0.000 0.948 235 M CB 2.157 34.767 32.600 0.017 0.000 1.599 235 M HN 0.631 nan 8.290 nan 0.000 0.450 236 S N 0.082 115.834 115.700 0.088 0.000 2.683 236 S HA 0.466 4.936 4.470 0.000 0.000 0.269 236 S C -1.432 173.167 174.600 -0.001 0.000 1.165 236 S CA -0.782 57.505 58.200 0.144 0.000 0.840 236 S CB 1.285 64.631 63.200 0.243 0.000 1.169 236 S HN 0.755 nan 8.310 nan 0.000 0.490 237 H N 0.208 119.302 119.070 0.039 0.000 2.679 237 H HA 0.521 5.077 4.556 0.000 0.000 0.369 237 H C 0.590 175.864 175.328 -0.090 0.000 1.178 237 H CA 0.909 56.875 56.048 -0.137 0.000 1.419 237 H CB 0.751 30.277 29.762 -0.394 0.000 1.458 237 H HN 0.802 nan 8.280 nan 0.000 0.605 238 G N 0.672 109.498 108.800 0.043 0.000 2.696 238 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 238 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 238 G C -0.755 174.115 174.900 -0.051 0.000 1.398 238 G CA -0.694 44.390 45.100 -0.028 0.000 0.920 238 G HN 0.634 nan 8.290 nan 0.000 0.492 239 I N -1.790 118.733 120.570 -0.078 0.000 3.264 239 I HA 0.741 4.911 4.170 0.000 0.000 0.309 239 I C 1.550 177.644 176.117 -0.039 0.000 1.099 239 I CA -1.363 59.905 61.300 -0.053 0.000 0.989 239 I CB 1.819 39.786 38.000 -0.055 0.000 1.250 239 I HN 0.479 nan 8.210 nan 0.000 0.478 240 R N 1.086 121.571 120.500 -0.025 0.000 2.117 240 R HA -0.158 4.182 4.340 0.000 0.000 0.243 240 R C 1.597 177.881 176.300 -0.027 0.000 1.143 240 R CA 2.138 58.225 56.100 -0.022 0.000 0.968 240 R CB -0.540 29.751 30.300 -0.015 0.000 0.863 240 R HN 0.786 nan 8.270 nan 0.000 0.444 241 E N -1.166 119.017 120.200 -0.027 0.000 2.208 241 E HA 0.189 4.539 4.350 0.000 0.000 0.193 241 E C 0.641 177.217 176.600 -0.040 0.000 0.988 241 E CA 1.103 57.487 56.400 -0.028 0.000 0.828 241 E CB 0.320 30.010 29.700 -0.016 0.000 0.763 241 E HN 0.532 nan 8.360 nan 0.000 0.478 242 G N -1.066 107.701 108.800 -0.054 0.000 2.404 242 G HA2 0.175 4.135 3.960 0.000 0.000 0.253 242 G HA3 0.175 4.135 3.960 0.000 0.000 0.253 242 G C -1.424 173.429 174.900 -0.079 0.000 1.253 242 G CA -0.919 44.141 45.100 -0.066 0.000 0.917 242 G HN -0.015 nan 8.290 nan 0.000 0.480 243 I N 0.808 121.329 120.570 -0.080 0.000 2.396 243 I HA 0.374 4.544 4.170 0.000 0.000 0.292 243 I C 0.363 176.452 176.117 -0.045 0.000 0.999 243 I CA -0.493 60.776 61.300 -0.051 0.000 1.310 243 I CB 1.418 39.389 38.000 -0.050 0.000 1.404 243 I HN 0.477 nan 8.210 nan 0.000 0.496 244 C N 5.391 124.675 119.300 -0.027 0.000 2.514 244 C HA 0.501 4.962 4.460 0.000 0.000 0.392 244 C C 1.175 176.288 174.990 0.204 0.000 1.294 244 C CA -0.673 58.333 59.018 -0.020 0.000 1.957 244 C CB -0.507 27.189 27.740 -0.072 0.000 2.541 244 C HN 0.938 nan 8.230 nan 0.000 0.569 245 G N 2.164 111.078 108.800 0.190 0.000 2.599 245 G HA2 0.321 4.281 3.960 0.000 0.000 0.264 245 G HA3 0.321 4.281 3.960 0.000 0.000 0.264 245 G C 0.837 175.924 174.900 0.312 0.000 1.200 245 G CA -0.480 44.742 45.100 0.204 0.000 0.896 245 G HN 0.932 nan 8.290 nan 0.000 0.536 246 K N -0.629 119.849 120.400 0.130 0.000 2.209 246 K HA -0.029 4.291 4.320 0.000 0.000 0.204 246 K C 1.529 178.264 176.600 0.225 0.000 1.048 246 K CA 1.291 57.607 56.287 0.049 0.000 0.940 246 K CB 0.061 32.465 32.500 -0.159 0.000 0.729 246 K HN 0.343 nan 8.250 nan 0.000 0.451 247 K N 0.666 121.179 120.400 0.189 0.000 2.417 247 K HA 0.016 4.336 4.320 0.000 0.000 0.196 247 K C -0.391 176.311 176.600 0.170 0.000 1.023 247 K CA -0.237 56.141 56.287 0.151 0.000 1.122 247 K CB 0.010 32.566 32.500 0.093 0.000 0.850 247 K HN 0.273 nan 8.250 nan 0.000 0.521 248 H N 1.082 120.245 119.070 0.155 0.000 2.848 248 H HA 0.079 4.635 4.556 0.000 0.000 0.341 248 H C -0.271 175.089 175.328 0.052 0.000 1.060 248 H CA 0.105 56.212 56.048 0.098 0.000 1.444 248 H CB 0.559 30.384 29.762 0.104 0.000 1.446 248 H HN 0.069 nan 8.280 nan 0.000 0.583 249 S N 1.997 117.291 115.700 -0.677 0.000 2.625 249 S HA 0.214 4.684 4.470 0.000 0.000 0.271 249 S C 0.549 174.787 174.600 -0.603 0.000 1.161 249 S CA -0.860 57.011 58.200 -0.549 0.000 0.820 249 S CB 1.565 64.637 63.200 -0.215 0.000 1.137 249 S HN 0.775 nan 8.310 nan 0.000 0.470 250 E N 0.480 120.486 120.200 -0.322 0.000 2.110 250 E HA -0.194 4.156 4.350 0.000 0.000 0.193 250 E C 1.730 178.262 176.600 -0.113 0.000 0.988 250 E CA 1.709 58.008 56.400 -0.168 0.000 0.804 250 E CB -0.213 29.436 29.700 -0.086 0.000 0.745 250 E HN 0.655 nan 8.360 nan 0.000 0.458 251 Q N -0.176 119.560 119.800 -0.107 0.000 2.016 251 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 251 Q C 0.339 176.306 176.000 -0.056 0.000 0.978 251 Q CA 0.831 56.595 55.803 -0.065 0.000 0.833 251 Q CB 0.322 29.028 28.738 -0.053 0.000 0.895 251 Q HN 0.035 nan 8.270 nan 0.000 0.427 252 V N 2.288 122.156 119.914 -0.077 0.000 2.305 252 V HA 0.319 4.439 4.120 0.000 0.000 0.275 252 V C -2.496 173.566 176.094 -0.052 0.000 1.020 252 V CA -1.995 60.279 62.300 -0.043 0.000 0.811 252 V CB 0.976 32.787 31.823 -0.021 0.000 1.031 252 V HN 0.029 nan 8.190 nan 0.000 0.439 253 P HA 0.234 nan 4.420 nan 0.000 0.271 253 P C -0.650 176.777 177.300 0.213 0.000 1.216 253 P CA 0.066 63.252 63.100 0.143 0.000 0.771 253 P CB 0.629 32.425 31.700 0.159 0.000 0.864 254 D N 3.526 124.174 120.400 0.414 0.000 2.412 254 D HA 0.296 4.937 4.640 0.000 0.000 0.276 254 D C -1.114 175.277 176.300 0.151 0.000 1.196 254 D CA -0.140 54.000 54.000 0.233 0.000 0.905 254 D CB -0.151 40.783 40.800 0.223 0.000 1.081 254 D HN 0.007 nan 8.370 nan 0.000 0.502 255 I N 2.841 123.460 120.570 0.081 0.000 2.509 255 I HA 0.377 4.547 4.170 0.000 0.000 0.293 255 I C -0.562 175.557 176.117 0.004 0.000 1.020 255 I CA -1.064 60.238 61.300 0.004 0.000 1.088 255 I CB 1.635 39.625 38.000 -0.016 0.000 1.267 255 I HN 0.284 nan 8.210 nan 0.000 0.430 256 L N 6.433 127.644 121.223 -0.020 0.000 2.280 256 L HA 0.421 4.761 4.340 0.000 0.000 0.287 256 L C -0.012 176.813 176.870 -0.075 0.000 1.023 256 L CA -0.023 54.793 54.840 -0.040 0.000 0.819 256 L CB 1.031 43.061 42.059 -0.049 0.000 1.212 256 L HN 0.557 nan 8.230 nan 0.000 0.420 257 Q N 2.604 122.371 119.800 -0.055 0.000 2.327 257 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 257 Q C 0.826 176.784 176.000 -0.071 0.000 0.952 257 Q CA -0.363 55.407 55.803 -0.055 0.000 0.884 257 Q CB 1.666 30.387 28.738 -0.030 0.000 1.224 257 Q HN 0.771 nan 8.270 nan 0.000 0.422 258 L N 3.617 124.804 121.223 -0.060 0.000 2.079 258 L HA -0.247 4.093 4.340 0.000 0.000 0.210 258 L C 1.742 178.678 176.870 0.110 0.000 1.081 258 L CA 1.957 56.792 54.840 -0.008 0.000 0.752 258 L CB -0.739 41.334 42.059 0.024 0.000 0.896 258 L HN 0.785 nan 8.230 nan 0.000 0.433 259 N N -0.277 118.440 118.700 0.029 0.000 2.094 259 N HA -0.252 4.488 4.740 0.000 0.000 0.191 259 N C 1.733 177.294 175.510 0.085 0.000 1.023 259 N CA 1.632 54.697 53.050 0.026 0.000 0.857 259 N CB 0.037 38.507 38.487 -0.028 0.000 1.013 259 N HN 0.536 nan 8.380 nan 0.000 0.426 260 A N 1.117 123.964 122.820 0.044 0.000 1.930 260 A HA -0.053 4.267 4.320 0.000 0.000 0.217 260 A C 2.295 179.911 177.584 0.054 0.000 1.175 260 A CA 0.783 52.844 52.037 0.040 0.000 0.627 260 A CB -0.507 18.500 19.000 0.012 0.000 0.815 260 A HN 0.349 nan 8.150 nan 0.000 0.443 261 I N -1.821 118.763 120.570 0.024 0.000 2.179 261 I HA -0.259 3.911 4.170 0.000 0.000 0.242 261 I C 2.275 178.400 176.117 0.014 0.000 1.088 261 I CA 1.427 62.718 61.300 -0.016 0.000 1.357 261 I CB -0.420 37.466 38.000 -0.190 0.000 1.051 261 I HN 0.300 nan 8.210 nan 0.000 0.409 262 F N 1.217 121.148 119.950 -0.031 0.000 2.095 262 F HA -0.227 4.300 4.527 0.000 0.000 0.298 262 F C 2.348 178.143 175.800 -0.008 0.000 1.104 262 F CA 1.932 59.921 58.000 -0.018 0.000 1.232 262 F CB -0.907 38.076 39.000 -0.028 0.000 0.987 262 F HN 0.096 nan 8.300 nan 0.000 0.475 263 N N -0.213 118.599 118.700 0.187 0.000 2.094 263 N HA -0.233 4.507 4.740 0.000 0.000 0.191 263 N C 1.811 177.362 175.510 0.069 0.000 1.023 263 N CA 1.460 54.571 53.050 0.103 0.000 0.857 263 N CB -0.271 38.260 38.487 0.075 0.000 1.013 263 N HN 0.275 nan 8.380 nan 0.000 0.426 264 M N 0.048 119.689 119.600 0.067 0.000 2.394 264 M HA -0.035 4.445 4.480 0.000 0.000 0.264 264 M C 0.941 177.265 176.300 0.039 0.000 1.073 264 M CA 0.747 56.085 55.300 0.062 0.000 1.111 264 M CB 0.319 32.971 32.600 0.086 0.000 1.401 264 M HN 0.153 nan 8.290 nan 0.000 0.448 265 L N -0.049 121.183 121.223 0.016 0.000 2.693 265 L HA 0.158 4.498 4.340 0.000 0.000 0.235 265 L C 0.814 177.657 176.870 -0.045 0.000 1.127 265 L CA 0.279 55.101 54.840 -0.030 0.000 0.914 265 L CB -1.259 40.763 42.059 -0.062 0.000 1.193 265 L HN 0.428 nan 8.230 nan 0.000 0.502 266 N N -1.577 117.121 118.700 -0.003 0.000 2.285 266 N HA -0.031 4.709 4.740 0.000 0.000 0.262 266 N C 0.686 176.187 175.510 -0.015 0.000 1.299 266 N CA 0.063 53.118 53.050 0.009 0.000 0.930 266 N CB 0.646 39.164 38.487 0.052 0.000 1.157 266 N HN -0.199 nan 8.380 nan 0.000 0.532 267 T N -0.684 113.866 114.554 -0.006 0.000 2.867 267 T HA -0.142 4.208 4.350 0.000 0.000 0.268 267 T C 1.699 176.388 174.700 -0.018 0.000 1.057 267 T CA 1.105 63.196 62.100 -0.015 0.000 1.136 267 T CB -0.217 68.650 68.868 -0.002 0.000 0.874 267 T HN 0.553 nan 8.240 nan 0.000 0.466 268 K N 1.204 121.600 120.400 -0.007 0.000 2.025 268 K HA -0.020 4.300 4.320 0.000 0.000 0.207 268 K C 1.660 178.249 176.600 -0.019 0.000 1.049 268 K CA 1.471 57.754 56.287 -0.006 0.000 0.933 268 K CB -0.036 32.467 32.500 0.006 0.000 0.714 268 K HN 0.290 nan 8.250 nan 0.000 0.438 269 N N -1.443 117.245 118.700 -0.020 0.000 2.325 269 N HA 0.041 4.781 4.740 0.000 0.000 0.182 269 N C -0.618 174.839 175.510 -0.088 0.000 1.088 269 N CA 0.028 53.059 53.050 -0.032 0.000 0.879 269 N CB 0.893 39.384 38.487 0.007 0.000 0.983 269 N HN 0.052 nan 8.380 nan 0.000 0.471 270 C N 1.468 120.715 119.300 -0.089 0.000 3.517 270 C HA 0.353 4.813 4.460 0.000 0.000 0.202 270 C C -1.726 173.197 174.990 -0.111 0.000 1.370 270 C CA -1.532 57.406 59.018 -0.132 0.000 1.308 270 C CB 0.088 27.741 27.740 -0.144 0.000 1.840 270 C HN 0.218 nan 8.230 nan 0.000 0.525 271 P HA -0.074 nan 4.420 nan 0.000 0.222 271 P C 1.483 178.750 177.300 -0.056 0.000 1.147 271 P CA 1.270 64.334 63.100 -0.060 0.000 0.790 271 P CB 0.207 31.879 31.700 -0.048 0.000 0.780 272 S N -0.272 115.386 115.700 -0.071 0.000 2.442 272 S HA -0.002 4.468 4.470 0.000 0.000 0.236 272 S C 1.582 176.149 174.600 -0.055 0.000 1.007 272 S CA 0.784 58.958 58.200 -0.044 0.000 0.965 272 S CB -0.600 62.592 63.200 -0.014 0.000 0.773 272 S HN 0.206 nan 8.310 nan 0.000 0.504 273 L N 0.999 122.155 121.223 -0.112 0.000 2.741 273 L HA 0.234 4.574 4.340 0.000 0.000 0.237 273 L C 0.674 177.501 176.870 -0.072 0.000 1.178 273 L CA -0.174 54.593 54.840 -0.121 0.000 0.973 273 L CB -0.034 41.888 42.059 -0.227 0.000 1.255 273 L HN 0.098 nan 8.230 nan 0.000 0.498 274 K N 1.376 121.750 120.400 -0.043 0.000 2.484 274 K HA -0.113 4.207 4.320 0.000 0.000 0.280 274 K C 0.004 176.610 176.600 0.010 0.000 1.013 274 K CA 0.503 56.782 56.287 -0.013 0.000 1.029 274 K CB 0.382 32.878 32.500 -0.005 0.000 0.902 274 K HN 0.136 nan 8.250 nan 0.000 0.481 275 D N 1.438 121.859 120.400 0.034 0.000 3.046 275 D HA -0.163 4.477 4.640 0.000 0.000 0.210 275 D C -0.965 175.390 176.300 0.093 0.000 1.124 275 D CA 1.335 55.391 54.000 0.093 0.000 0.986 275 D CB -0.609 40.249 40.800 0.097 0.000 1.118 275 D HN 0.592 nan 8.370 nan 0.000 0.416 276 K N 0.842 121.227 120.400 -0.025 0.000 2.244 276 K HA 0.412 4.732 4.320 0.000 0.000 0.260 276 K C -2.478 173.953 176.600 -0.280 0.000 0.951 276 K CA -1.664 54.545 56.287 -0.130 0.000 0.826 276 K CB 1.986 34.446 32.500 -0.066 0.000 1.108 276 K HN -0.149 nan 8.250 nan 0.000 0.433 277 P HA -0.015 nan 4.420 nan 0.000 0.264 277 P C -1.236 175.867 177.300 -0.328 0.000 1.193 277 P CA 0.025 62.803 63.100 -0.536 0.000 0.763 277 P CB 0.430 31.721 31.700 -0.683 0.000 0.810 278 K N 2.328 122.552 120.400 -0.293 0.000 2.507 278 K HA 0.403 4.723 4.320 0.000 0.000 0.253 278 K C -0.802 175.590 176.600 -0.346 0.000 0.969 278 K CA -0.809 55.309 56.287 -0.282 0.000 0.908 278 K CB 1.558 33.925 32.500 -0.222 0.000 1.127 278 K HN 0.155 nan 8.250 nan 0.000 0.437 279 V N 5.252 124.863 119.914 -0.506 0.000 2.383 279 V HA 0.362 4.482 4.120 0.000 0.000 0.275 279 V C -0.047 175.850 176.094 -0.328 0.000 1.036 279 V CA -0.653 61.328 62.300 -0.532 0.000 0.889 279 V CB 0.708 31.891 31.823 -1.067 0.000 0.985 279 V HN 0.628 nan 8.190 nan 0.000 0.459 280 I N 6.339 126.795 120.570 -0.190 0.000 2.362 280 I HA 0.490 4.660 4.170 0.000 0.000 0.289 280 I C -0.484 175.651 176.117 0.030 0.000 0.994 280 I CA -0.205 61.059 61.300 -0.061 0.000 1.158 280 I CB 1.569 39.492 38.000 -0.130 0.000 1.315 280 I HN 0.442 nan 8.210 nan 0.000 0.451 281 I N 7.516 128.143 120.570 0.097 0.000 2.406 281 I HA 0.436 4.606 4.170 0.000 0.000 0.290 281 I C -0.611 175.598 176.117 0.154 0.000 0.999 281 I CA -0.315 61.047 61.300 0.103 0.000 1.124 281 I CB 1.588 39.642 38.000 0.091 0.000 1.289 281 I HN 0.380 nan 8.210 nan 0.000 0.441 282 I N 5.739 126.381 120.570 0.120 0.000 2.410 282 I HA 0.264 4.434 4.170 0.000 0.000 0.286 282 I C -0.462 175.700 176.117 0.076 0.000 1.009 282 I CA -0.631 60.743 61.300 0.124 0.000 1.111 282 I CB 1.702 39.750 38.000 0.080 0.000 1.262 282 I HN 0.461 nan 8.210 nan 0.000 0.443 283 Q N 6.371 126.215 119.800 0.073 0.000 2.390 283 Q HA 0.821 5.161 4.340 0.000 0.000 0.249 283 Q C -1.130 174.893 176.000 0.038 0.000 0.996 283 Q CA -0.268 55.560 55.803 0.042 0.000 0.899 283 Q CB 1.315 30.070 28.738 0.028 0.000 1.216 283 Q HN 0.780 nan 8.270 nan 0.000 0.465 284 A N 2.646 125.482 122.820 0.026 0.000 2.581 284 A HA 0.467 4.787 4.320 0.000 0.000 0.294 284 A C -0.879 176.714 177.584 0.016 0.000 1.035 284 A CA -0.794 51.255 52.037 0.021 0.000 0.684 284 A CB 0.355 19.370 19.000 0.025 0.000 1.282 284 A HN 0.723 nan 8.150 nan 0.000 0.417 285 C N 0.493 119.805 119.300 0.021 0.000 2.689 285 C HA 0.421 4.881 4.460 0.000 0.000 0.409 285 C C 1.575 176.565 174.990 -0.001 0.000 1.293 285 C CA 0.055 59.081 59.018 0.013 0.000 2.136 285 C CB -0.153 27.599 27.740 0.020 0.000 2.719 285 C HN 0.810 nan 8.230 nan 0.000 0.644 286 R N 1.061 121.557 120.500 -0.006 0.000 2.629 286 R HA 0.431 4.771 4.340 0.000 0.000 0.386 286 R C 0.448 176.740 176.300 -0.014 0.000 1.071 286 R CA 0.274 56.367 56.100 -0.013 0.000 1.104 286 R CB 0.523 30.816 30.300 -0.011 0.000 1.370 286 R HN 1.010 nan 8.270 nan 0.000 0.574 287 G N -0.034 108.759 108.800 -0.012 0.000 2.356 287 G HA2 -0.098 3.862 3.960 0.000 0.000 0.288 287 G HA3 -0.098 3.862 3.960 0.000 0.000 0.288 287 G C -1.035 173.860 174.900 -0.009 0.000 1.302 287 G CA -0.642 44.452 45.100 -0.010 0.000 0.887 287 G HN 0.021 nan 8.290 nan 0.000 0.521 288 D N -0.028 120.368 120.400 -0.008 0.000 2.366 288 D HA 0.138 4.778 4.640 0.000 0.000 0.205 288 D C 1.131 177.428 176.300 -0.006 0.000 1.022 288 D CA 0.626 54.622 54.000 -0.007 0.000 0.868 288 D CB 0.410 41.206 40.800 -0.006 0.000 0.953 288 D HN 0.256 nan 8.370 nan 0.000 0.514 289 S N 1.991 117.687 115.700 -0.007 0.000 2.576 289 S HA 0.156 4.626 4.470 0.000 0.000 0.276 289 S C -1.308 173.283 174.600 -0.014 0.000 1.339 289 S CA -0.893 57.303 58.200 -0.008 0.000 1.039 289 S CB 1.431 64.626 63.200 -0.009 0.000 0.902 289 S HN 0.056 nan 8.310 nan 0.000 0.516 290 P HA 0.157 nan 4.420 nan 0.000 0.229 290 P C 0.871 178.143 177.300 -0.046 0.000 1.160 290 P CA 0.696 63.777 63.100 -0.031 0.000 0.777 290 P CB -0.153 31.525 31.700 -0.036 0.000 0.814 291 G N -0.464 108.309 108.800 -0.044 0.000 2.147 291 G HA2 -0.121 3.839 3.960 0.000 0.000 0.244 291 G HA3 -0.121 3.839 3.960 0.000 0.000 0.244 291 G C 0.085 174.942 174.900 -0.072 0.000 1.005 291 G CA 0.107 45.178 45.100 -0.048 0.000 0.713 291 G HN 0.567 nan 8.290 nan 0.000 0.515 292 V N -3.473 116.379 119.914 -0.104 0.000 2.962 292 V HA 0.949 5.069 4.120 0.000 0.000 0.313 292 V C -0.043 175.940 176.094 -0.184 0.000 1.099 292 V CA -0.896 61.303 62.300 -0.168 0.000 0.971 292 V CB 2.134 33.793 31.823 -0.274 0.000 1.028 292 V HN 1.032 nan 8.190 nan 0.000 0.430 293 V N 1.764 121.565 119.914 -0.189 0.000 3.078 293 V HA 0.697 4.817 4.120 0.000 0.000 0.311 293 V C -1.583 174.433 176.094 -0.130 0.000 1.138 293 V CA -0.713 61.519 62.300 -0.114 0.000 1.007 293 V CB 2.472 34.302 31.823 0.011 0.000 1.045 293 V HN 1.004 nan 8.190 nan 0.000 0.432 294 W N 4.882 126.242 121.300 0.101 0.000 2.381 294 W HA 0.678 5.338 4.660 0.000 0.000 0.329 294 W C -0.428 176.205 176.519 0.190 0.000 1.157 294 W CA -0.349 57.053 57.345 0.096 0.000 1.240 294 W CB 1.367 30.838 29.460 0.018 0.000 1.199 294 W HN 0.568 nan 8.180 nan 0.000 0.579 295 F N 0.537 120.650 119.950 0.271 0.000 2.613 295 F HA 0.672 5.199 4.527 0.000 0.000 0.310 295 F C -0.974 174.914 175.800 0.146 0.000 1.085 295 F CA -2.219 55.875 58.000 0.158 0.000 0.945 295 F CB 1.094 40.148 39.000 0.090 0.000 1.298 295 F HN 0.347 nan 8.300 nan 0.000 0.455 296 K N 0.867 121.314 120.400 0.079 0.000 2.130 296 K HA 0.571 4.891 4.320 0.000 0.000 0.268 296 K C -1.250 175.380 176.600 0.050 0.000 0.983 296 K CA -0.534 55.726 56.287 -0.045 0.000 0.893 296 K CB 1.498 34.002 32.500 0.006 0.000 1.066 296 K HN 0.768 nan 8.250 nan 0.000 0.450 297 D N 0.000 120.375 120.400 -0.042 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.044 54.000 0.073 0.000 0.868 297 D CB 0.000 40.818 40.800 0.030 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683