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 3d6f_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WKQKSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIQEGIC 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 0.000 174.701 174.700 0.001 0.000 1.109 125 T CA 0.000 62.101 62.100 0.002 0.000 1.349 125 T CB 0.000 68.869 68.868 0.001 0.000 0.612 126 S N 1.572 117.272 115.700 0.000 0.000 2.614 126 S HA 0.180 4.651 4.470 0.000 0.000 0.230 126 S C 1.739 176.338 174.600 -0.002 0.000 0.952 126 S CA 0.524 58.723 58.200 -0.001 0.000 0.949 126 S CB -0.222 62.977 63.200 -0.002 0.000 0.786 126 S HN 0.941 nan 8.310 nan 0.000 0.478 127 S N 0.491 116.191 115.700 -0.001 0.000 2.496 127 S HA 0.296 4.767 4.470 0.000 0.000 0.224 127 S C 1.188 175.787 174.600 -0.002 0.000 0.996 127 S CA 0.087 58.286 58.200 -0.002 0.000 0.927 127 S CB -0.608 62.591 63.200 -0.001 0.000 0.774 127 S HN 0.629 nan 8.310 nan 0.000 0.524 128 G N 1.383 110.182 108.800 -0.002 0.000 2.588 128 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 128 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 128 G C 0.963 175.861 174.900 -0.003 0.000 1.307 128 G CA 0.001 45.100 45.100 -0.002 0.000 1.016 128 G HN 0.435 nan 8.290 nan 0.000 0.503 129 S N -1.122 114.576 115.700 -0.003 0.000 2.423 129 S HA -0.099 4.371 4.470 0.000 0.000 0.231 129 S C 1.602 176.200 174.600 -0.004 0.000 1.014 129 S CA 1.705 59.902 58.200 -0.005 0.000 0.965 129 S CB -0.154 63.042 63.200 -0.007 0.000 0.785 129 S HN 0.558 nan 8.310 nan 0.000 0.495 130 E N 1.614 121.812 120.200 -0.002 0.000 2.502 130 E HA 0.363 4.713 4.350 0.000 0.000 0.194 130 E C 1.608 178.206 176.600 -0.003 0.000 1.062 130 E CA 0.375 56.775 56.400 -0.001 0.000 0.867 130 E CB -0.559 29.143 29.700 0.003 0.000 0.888 130 E HN 0.588 nan 8.360 nan 0.000 0.510 131 G N 2.061 110.858 108.800 -0.004 0.000 2.685 131 G HA2 -0.442 3.518 3.960 0.000 0.000 0.329 131 G HA3 -0.442 3.518 3.960 0.000 0.000 0.329 131 G C 0.797 175.695 174.900 -0.004 0.000 1.271 131 G CA 0.571 45.668 45.100 -0.005 0.000 1.003 131 G HN 0.343 nan 8.290 nan 0.000 0.549 132 N N 0.667 119.363 118.700 -0.006 0.000 2.383 132 N HA 0.158 4.898 4.740 0.000 0.000 0.192 132 N C 0.494 176.002 175.510 -0.004 0.000 1.141 132 N CA 0.511 53.558 53.050 -0.005 0.000 0.851 132 N CB 0.461 38.944 38.487 -0.006 0.000 0.976 132 N HN 0.340 nan 8.380 nan 0.000 0.465 133 V N 2.024 121.936 119.914 -0.004 0.000 2.455 133 V HA 0.073 4.193 4.120 0.000 0.000 0.273 133 V C 0.755 176.852 176.094 0.005 0.000 1.045 133 V CA -0.594 61.706 62.300 -0.001 0.000 0.976 133 V CB 0.771 32.593 31.823 -0.002 0.000 0.993 133 V HN -0.012 nan 8.190 nan 0.000 0.475 134 K N 4.233 124.637 120.400 0.007 0.000 2.451 134 K HA 0.188 4.509 4.320 0.000 0.000 0.280 134 K C -0.497 176.111 176.600 0.014 0.000 1.020 134 K CA -0.471 55.822 56.287 0.010 0.000 1.008 134 K CB 0.436 32.942 32.500 0.010 0.000 0.917 134 K HN 0.320 nan 8.250 nan 0.000 0.478 135 L N 2.668 123.900 121.223 0.015 0.000 2.397 135 L HA 0.058 4.398 4.340 0.000 0.000 0.271 135 L C 0.086 176.971 176.870 0.024 0.000 1.148 135 L CA 0.013 54.865 54.840 0.020 0.000 0.825 135 L CB 0.858 42.928 42.059 0.018 0.000 1.117 135 L HN 0.708 nan 8.230 nan 0.000 0.456 136 C N 3.734 123.053 119.300 0.032 0.000 2.373 136 C HA 0.542 5.002 4.460 0.000 0.000 0.354 136 C C 1.002 176.017 174.990 0.041 0.000 1.249 136 C CA -0.728 58.313 59.018 0.038 0.000 1.784 136 C CB -1.085 26.684 27.740 0.048 0.000 2.408 136 C HN 0.934 nan 8.230 nan 0.000 0.542 137 S N 5.431 121.153 115.700 0.038 0.000 2.634 137 S HA 0.309 4.779 4.470 0.000 0.000 0.261 137 S C 1.061 175.690 174.600 0.048 0.000 1.271 137 S CA -0.558 57.664 58.200 0.037 0.000 0.985 137 S CB 0.524 63.741 63.200 0.029 0.000 0.968 137 S HN 0.766 nan 8.310 nan 0.000 0.568 138 L N 0.267 121.516 121.223 0.043 0.000 2.093 138 L HA -0.066 4.274 4.340 0.000 0.000 0.208 138 L C 2.716 179.620 176.870 0.056 0.000 1.085 138 L CA 1.487 56.357 54.840 0.049 0.000 0.755 138 L CB -0.659 41.420 42.059 0.034 0.000 0.904 138 L HN 0.695 nan 8.230 nan 0.000 0.435 139 E N 0.017 120.245 120.200 0.045 0.000 2.107 139 E HA -0.185 4.165 4.350 0.000 0.000 0.191 139 E C 2.093 178.725 176.600 0.054 0.000 0.982 139 E CA 0.903 57.330 56.400 0.045 0.000 0.809 139 E CB 0.009 29.729 29.700 0.033 0.000 0.756 139 E HN 0.431 nan 8.360 nan 0.000 0.459 140 E N 0.213 120.443 120.200 0.051 0.000 2.072 140 E HA -0.130 4.220 4.350 0.000 0.000 0.191 140 E C 2.013 178.655 176.600 0.069 0.000 0.985 140 E CA 0.936 57.365 56.400 0.049 0.000 0.801 140 E CB -0.112 29.611 29.700 0.038 0.000 0.750 140 E HN 0.269 nan 8.360 nan 0.000 0.452 141 A N 1.070 123.951 122.820 0.100 0.000 1.898 141 A HA -0.197 4.123 4.320 0.000 0.000 0.216 141 A C 2.091 179.837 177.584 0.270 0.000 1.181 141 A CA 1.122 53.264 52.037 0.174 0.000 0.620 141 A CB -0.226 18.893 19.000 0.198 0.000 0.819 141 A HN 0.087 nan 8.150 nan 0.000 0.442 142 Q N -0.732 119.187 119.800 0.197 0.000 2.172 142 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 142 Q C 2.173 178.272 176.000 0.166 0.000 0.964 142 Q CA 0.975 56.896 55.803 0.198 0.000 0.855 142 Q CB -0.418 28.386 28.738 0.109 0.000 0.918 142 Q HN 0.666 nan 8.270 nan 0.000 0.444 143 R N 0.849 121.413 120.500 0.107 0.000 2.092 143 R HA -0.038 4.302 4.340 0.000 0.000 0.231 143 R C 2.122 178.454 176.300 0.053 0.000 1.119 143 R CA 0.727 56.869 56.100 0.069 0.000 0.970 143 R CB -0.262 30.064 30.300 0.044 0.000 0.864 143 R HN 0.260 nan 8.270 nan 0.000 0.440 144 I N -0.807 119.783 120.570 0.033 0.000 2.226 144 I HA -0.260 3.910 4.170 0.000 0.000 0.245 144 I C 1.706 177.756 176.117 -0.110 0.000 1.100 144 I CA 1.356 62.612 61.300 -0.073 0.000 1.374 144 I CB -0.292 37.620 38.000 -0.146 0.000 1.057 144 I HN 0.222 nan 8.210 nan 0.000 0.413 145 W N 1.038 122.347 121.300 0.014 0.000 2.800 145 W HA -0.035 4.625 4.660 0.000 0.000 0.249 145 W C 2.399 178.922 176.519 0.006 0.000 1.294 145 W CA 0.425 57.776 57.345 0.010 0.000 1.402 145 W CB 0.058 29.524 29.460 0.011 0.000 1.126 145 W HN -0.035 nan 8.180 nan 0.000 0.652 146 K N -0.630 119.882 120.400 0.187 0.000 2.244 146 K HA -0.025 4.295 4.320 0.000 0.000 0.200 146 K C 2.046 178.685 176.600 0.065 0.000 1.052 146 K CA 0.448 56.805 56.287 0.117 0.000 0.980 146 K CB -0.059 32.495 32.500 0.090 0.000 0.838 146 K HN -0.013 nan 8.250 nan 0.000 0.481 147 Q N 1.006 120.827 119.800 0.037 0.000 2.170 147 Q HA -0.056 4.285 4.340 0.000 0.000 0.203 147 Q C -0.010 175.988 176.000 -0.003 0.000 0.976 147 Q CA 1.270 57.078 55.803 0.009 0.000 0.858 147 Q CB 0.193 28.926 28.738 -0.008 0.000 0.907 147 Q HN 0.162 nan 8.270 nan 0.000 0.433 148 K N -0.439 119.953 120.400 -0.012 0.000 2.397 148 K HA 0.259 4.579 4.320 0.000 0.000 0.253 148 K C 0.203 176.816 176.600 0.023 0.000 0.932 148 K CA -0.214 56.058 56.287 -0.026 0.000 0.795 148 K CB 2.234 34.681 32.500 -0.088 0.000 1.159 148 K HN -0.175 nan 8.250 nan 0.000 0.424 149 S N 1.707 117.429 115.700 0.036 0.000 2.359 149 S HA 0.036 4.507 4.470 0.000 0.000 0.186 149 S C 0.887 175.558 174.600 0.118 0.000 1.163 149 S CA 0.964 59.213 58.200 0.081 0.000 1.479 149 S CB -0.023 63.206 63.200 0.050 0.000 0.880 149 S HN 0.701 nan 8.310 nan 0.000 0.395 150 A N 0.581 123.444 122.820 0.070 0.000 3.003 150 A HA 0.452 4.772 4.320 0.000 0.000 0.301 150 A C 0.119 177.704 177.584 0.002 0.000 1.280 150 A CA -0.364 51.718 52.037 0.076 0.000 0.973 150 A CB -0.204 18.828 19.000 0.054 0.000 1.110 150 A HN 0.630 nan 8.150 nan 0.000 0.590 151 E N 0.168 120.342 120.200 -0.043 0.000 2.869 151 E HA 0.299 4.649 4.350 0.000 0.000 0.207 151 E C -0.963 175.519 176.600 -0.196 0.000 0.986 151 E CA 0.105 56.433 56.400 -0.119 0.000 1.131 151 E CB 0.548 30.192 29.700 -0.093 0.000 1.098 151 E HN 0.615 nan 8.360 nan 0.000 0.459 152 I N 0.725 121.166 120.570 -0.215 0.000 2.545 152 I HA 0.253 4.424 4.170 0.000 0.000 0.292 152 I C -0.509 175.522 176.117 -0.143 0.000 1.040 152 I CA -1.143 59.984 61.300 -0.287 0.000 1.068 152 I CB 1.333 38.929 38.000 -0.672 0.000 1.251 152 I HN -0.034 nan 8.210 nan 0.000 0.424 153 Y N 6.266 126.549 120.300 -0.027 0.000 2.620 153 Y HA 0.106 4.656 4.550 0.000 0.000 0.330 153 Y C -1.641 174.339 175.900 0.134 0.000 1.186 153 Y CA -1.189 56.941 58.100 0.051 0.000 1.467 153 Y CB -0.140 38.341 38.460 0.035 0.000 1.262 153 Y HN 0.302 nan 8.280 nan 0.000 0.550 154 P HA 0.175 nan 4.420 nan 0.000 0.276 154 P C -0.675 176.777 177.300 0.254 0.000 1.230 154 P CA -0.181 63.114 63.100 0.325 0.000 0.776 154 P CB 0.872 32.705 31.700 0.222 0.000 0.888 155 I N -0.524 120.194 120.570 0.247 0.000 2.412 155 I HA 0.469 4.640 4.170 0.000 0.000 0.296 155 I C 0.273 176.452 176.117 0.103 0.000 0.987 155 I CA -1.304 60.094 61.300 0.163 0.000 1.180 155 I CB 1.199 39.299 38.000 0.167 0.000 1.340 155 I HN 0.120 nan 8.210 nan 0.000 0.455 156 M N 3.255 122.894 119.600 0.065 0.000 2.202 156 M HA 0.174 4.654 4.480 0.000 0.000 0.316 156 M C 0.261 176.572 176.300 0.018 0.000 1.138 156 M CA -0.189 55.132 55.300 0.035 0.000 1.151 156 M CB 0.349 32.962 32.600 0.022 0.000 1.422 156 M HN 0.638 nan 8.290 nan 0.000 0.471 157 D N 1.803 122.207 120.400 0.006 0.000 2.493 157 D HA -0.057 4.583 4.640 0.000 0.000 0.240 157 D C 0.632 176.926 176.300 -0.009 0.000 1.142 157 D CA 0.560 54.559 54.000 -0.002 0.000 0.872 157 D CB 0.811 41.606 40.800 -0.008 0.000 1.173 157 D HN 0.524 nan 8.370 nan 0.000 0.467 158 K N 1.932 122.326 120.400 -0.009 0.000 2.152 158 K HA -0.171 4.149 4.320 0.000 0.000 0.206 158 K C 1.830 178.417 176.600 -0.022 0.000 1.048 158 K CA 1.423 57.699 56.287 -0.019 0.000 0.933 158 K CB 0.058 32.550 32.500 -0.013 0.000 0.721 158 K HN 0.454 nan 8.250 nan 0.000 0.447 159 S N -0.468 115.222 115.700 -0.017 0.000 2.428 159 S HA -0.085 4.385 4.470 0.000 0.000 0.230 159 S C 1.781 176.370 174.600 -0.018 0.000 1.014 159 S CA 1.288 59.478 58.200 -0.016 0.000 0.957 159 S CB 0.035 63.227 63.200 -0.013 0.000 0.784 159 S HN 0.381 nan 8.310 nan 0.000 0.499 160 S N 0.936 116.625 115.700 -0.018 0.000 2.549 160 S HA 0.250 4.720 4.470 0.000 0.000 0.225 160 S C 0.631 175.218 174.600 -0.022 0.000 1.039 160 S CA -0.827 57.362 58.200 -0.018 0.000 0.942 160 S CB -0.342 62.850 63.200 -0.014 0.000 0.881 160 S HN 0.726 nan 8.310 nan 0.000 0.503 161 R N 1.990 122.474 120.500 -0.026 0.000 2.594 161 R HA 0.426 4.766 4.340 0.000 0.000 0.272 161 R C -0.594 175.679 176.300 -0.045 0.000 1.074 161 R CA 0.426 56.507 56.100 -0.032 0.000 1.105 161 R CB -0.251 30.027 30.300 -0.037 0.000 1.008 161 R HN 0.158 nan 8.270 nan 0.000 0.472 162 T N 0.221 114.748 114.554 -0.044 0.000 3.401 162 T HA 0.308 4.658 4.350 0.000 0.000 0.341 162 T C -0.111 174.560 174.700 -0.048 0.000 1.674 162 T CA -0.953 61.116 62.100 -0.051 0.000 1.600 162 T CB 0.164 68.999 68.868 -0.055 0.000 0.974 162 T HN 0.547 nan 8.240 nan 0.000 0.672 163 R N 1.296 121.757 120.500 -0.066 0.000 2.442 163 R HA 0.478 4.818 4.340 0.000 0.000 0.291 163 R C -0.732 175.640 176.300 0.121 0.000 1.069 163 R CA -0.551 55.532 56.100 -0.029 0.000 1.022 163 R CB 0.429 30.494 30.300 -0.392 0.000 0.976 163 R HN 0.324 nan 8.270 nan 0.000 0.443 164 L N 1.896 123.288 121.223 0.282 0.000 2.362 164 L HA 0.646 4.986 4.340 0.000 0.000 0.271 164 L C -0.552 176.684 176.870 0.609 0.000 1.002 164 L CA -0.276 54.767 54.840 0.338 0.000 0.818 164 L CB 1.996 44.078 42.059 0.038 0.000 1.298 164 L HN 0.795 nan 8.230 nan 0.000 0.420 165 A N 2.925 126.030 122.820 0.475 0.000 2.475 165 A HA 0.857 5.177 4.320 0.000 0.000 0.301 165 A C -1.915 175.676 177.584 0.011 0.000 1.059 165 A CA -0.483 51.709 52.037 0.258 0.000 0.710 165 A CB 1.722 20.757 19.000 0.058 0.000 1.288 165 A HN 0.567 nan 8.150 nan 0.000 0.408 166 L N 1.960 122.962 121.223 -0.368 0.000 2.381 166 L HA 0.761 5.102 4.340 0.000 0.000 0.274 166 L C -1.376 175.220 176.870 -0.456 0.000 0.988 166 L CA -0.259 54.242 54.840 -0.565 0.000 0.824 166 L CB 1.289 42.624 42.059 -1.206 0.000 1.263 166 L HN 0.589 nan 8.230 nan 0.000 0.410 167 I N 6.328 126.695 120.570 -0.338 0.000 2.389 167 I HA 0.423 4.593 4.170 0.000 0.000 0.288 167 I C -0.702 175.229 176.117 -0.310 0.000 0.999 167 I CA -0.406 60.705 61.300 -0.315 0.000 1.129 167 I CB 1.650 39.537 38.000 -0.188 0.000 1.288 167 I HN 0.496 nan 8.210 nan 0.000 0.444 168 I N 6.198 126.530 120.570 -0.397 0.000 2.355 168 I HA 0.321 4.491 4.170 0.000 0.000 0.288 168 I C -0.637 175.408 176.117 -0.120 0.000 0.999 168 I CA -0.410 60.741 61.300 -0.248 0.000 1.163 168 I CB 1.688 39.537 38.000 -0.251 0.000 1.316 168 I HN 0.553 nan 8.210 nan 0.000 0.454 169 C N 6.404 125.660 119.300 -0.073 0.000 2.396 169 C HA 0.463 4.923 4.460 0.000 0.000 0.321 169 C C -0.477 174.488 174.990 -0.041 0.000 1.233 169 C CA -0.588 58.414 59.018 -0.027 0.000 1.440 169 C CB 0.391 28.111 27.740 -0.034 0.000 2.110 169 C HN 0.808 nan 8.230 nan 0.000 0.473 170 N N 3.854 122.547 118.700 -0.012 0.000 2.444 170 N HA 0.255 4.995 4.740 0.000 0.000 0.262 170 N C 0.411 175.829 175.510 -0.154 0.000 0.974 170 N CA -0.169 52.774 53.050 -0.178 0.000 0.933 170 N CB 1.603 39.977 38.487 -0.188 0.000 1.137 170 N HN 0.890 nan 8.380 nan 0.000 0.498 171 E N 2.126 122.178 120.200 -0.247 0.000 2.288 171 E HA 0.054 4.404 4.350 0.000 0.000 0.200 171 E C -0.443 176.102 176.600 -0.092 0.000 0.880 171 E CA 0.313 56.684 56.400 -0.048 0.000 0.971 171 E CB 0.467 30.159 29.700 -0.013 0.000 0.954 171 E HN 0.397 nan 8.360 nan 0.000 0.489 172 E N 0.360 120.405 120.200 -0.259 0.000 2.130 172 E HA 0.314 4.664 4.350 0.000 0.000 0.284 172 E C -1.420 174.979 176.600 -0.334 0.000 1.018 172 E CA -0.181 56.127 56.400 -0.154 0.000 0.817 172 E CB 0.844 30.491 29.700 -0.090 0.000 1.078 172 E HN 0.067 nan 8.360 nan 0.000 0.396 173 F N 1.157 121.112 119.950 0.008 0.000 2.556 173 F HA 0.289 4.817 4.527 0.000 0.000 0.327 173 F C 1.171 176.972 175.800 0.001 0.000 1.059 173 F CA -0.796 57.209 58.000 0.008 0.000 0.953 173 F CB 1.464 40.464 39.000 0.001 0.000 1.227 173 F HN 0.343 nan 8.300 nan 0.000 0.478 174 D N -0.096 120.422 120.400 0.197 0.000 2.103 174 D HA -0.073 4.567 4.640 0.000 0.000 0.199 174 D C 1.482 177.831 176.300 0.081 0.000 0.978 174 D CA 1.538 55.599 54.000 0.102 0.000 0.829 174 D CB -0.007 40.837 40.800 0.073 0.000 0.981 174 D HN 0.355 nan 8.370 nan 0.000 0.464 175 S N -0.645 115.103 115.700 0.080 0.000 2.559 175 S HA 0.240 4.710 4.470 0.000 0.000 0.226 175 S C 0.882 175.463 174.600 -0.031 0.000 1.030 175 S CA -0.433 57.775 58.200 0.012 0.000 0.956 175 S CB 1.044 64.231 63.200 -0.022 0.000 0.900 175 S HN 0.250 nan 8.310 nan 0.000 0.510 176 I N -0.256 120.284 120.570 -0.049 0.000 2.693 176 I HA 0.625 4.795 4.170 0.000 0.000 0.303 176 I C -3.141 172.890 176.117 -0.143 0.000 1.025 176 I CA -3.078 58.097 61.300 -0.209 0.000 1.086 176 I CB 0.822 38.511 38.000 -0.518 0.000 1.268 176 I HN -0.280 nan 8.210 nan 0.000 0.440 177 P HA 0.013 nan 4.420 nan 0.000 0.266 177 P C -0.671 176.660 177.300 0.050 0.000 1.193 177 P CA -0.176 62.903 63.100 -0.035 0.000 0.770 177 P CB 0.419 32.095 31.700 -0.041 0.000 0.836 178 R N 3.000 123.564 120.500 0.107 0.000 2.489 178 R HA 0.058 4.398 4.340 0.000 0.000 0.287 178 R C 0.109 176.499 176.300 0.150 0.000 1.053 178 R CA -0.017 56.182 56.100 0.166 0.000 1.036 178 R CB 0.224 30.586 30.300 0.104 0.000 0.966 178 R HN 0.413 nan 8.270 nan 0.000 0.432 179 R N 3.112 123.742 120.500 0.217 0.000 3.710 179 R HA 0.075 4.416 4.340 0.000 0.000 0.201 179 R C -0.324 176.040 176.300 0.106 0.000 1.641 179 R CA -0.025 56.178 56.100 0.172 0.000 1.390 179 R CB 0.270 30.720 30.300 0.250 0.000 1.341 179 R HN 0.534 nan 8.270 nan 0.000 0.728 180 T N 0.470 115.070 114.554 0.077 0.000 2.902 180 T HA 0.188 4.538 4.350 0.000 0.000 0.301 180 T C 1.426 176.152 174.700 0.043 0.000 1.012 180 T CA 0.892 63.023 62.100 0.051 0.000 1.151 180 T CB 1.200 70.092 68.868 0.040 0.000 0.946 180 T HN 0.825 nan 8.240 nan 0.000 0.542 181 G N 1.729 110.549 108.800 0.033 0.000 2.179 181 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 181 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 181 G C 1.118 176.033 174.900 0.025 0.000 0.990 181 G CA 0.165 45.280 45.100 0.025 0.000 0.646 181 G HN 1.006 nan 8.290 nan 0.000 0.517 182 A N 0.214 123.054 122.820 0.033 0.000 1.972 182 A HA 0.187 4.507 4.320 0.000 0.000 0.219 182 A C 1.913 179.504 177.584 0.011 0.000 1.169 182 A CA 2.374 54.429 52.037 0.030 0.000 0.635 182 A CB -0.297 18.730 19.000 0.045 0.000 0.810 182 A HN 0.613 nan 8.150 nan 0.000 0.446 183 E N -0.185 120.019 120.200 0.007 0.000 2.153 183 E HA -0.101 4.249 4.350 0.000 0.000 0.194 183 E C 1.822 178.419 176.600 -0.005 0.000 0.988 183 E CA 1.247 57.645 56.400 -0.003 0.000 0.811 183 E CB -0.289 29.410 29.700 -0.002 0.000 0.746 183 E HN 0.310 nan 8.360 nan 0.000 0.466 184 V N 1.240 121.154 119.914 -0.000 0.000 2.358 184 V HA -0.243 3.877 4.120 0.000 0.000 0.246 184 V C 1.651 177.741 176.094 -0.007 0.000 1.047 184 V CA 2.052 64.350 62.300 -0.003 0.000 1.035 184 V CB -0.542 31.282 31.823 0.001 0.000 0.658 184 V HN 0.270 nan 8.190 nan 0.000 0.452 185 D N 0.209 120.606 120.400 -0.004 0.000 2.097 185 D HA -0.134 4.506 4.640 0.000 0.000 0.195 185 D C 2.104 178.392 176.300 -0.020 0.000 0.989 185 D CA 1.438 55.433 54.000 -0.008 0.000 0.827 185 D CB -0.242 40.558 40.800 0.001 0.000 0.966 185 D HN 0.394 nan 8.370 nan 0.000 0.456 186 I N 1.014 121.571 120.570 -0.021 0.000 2.127 186 I HA -0.281 3.889 4.170 0.000 0.000 0.241 186 I C 2.395 178.492 176.117 -0.034 0.000 1.075 186 I CA 1.250 62.530 61.300 -0.033 0.000 1.334 186 I CB -0.494 37.487 38.000 -0.032 0.000 1.040 186 I HN -0.006 nan 8.210 nan 0.000 0.405 187 T N 0.447 114.985 114.554 -0.026 0.000 2.652 187 T HA -0.160 4.190 4.350 0.000 0.000 0.267 187 T C 1.908 176.592 174.700 -0.028 0.000 1.039 187 T CA 1.659 63.744 62.100 -0.024 0.000 1.153 187 T CB -0.891 67.967 68.868 -0.017 0.000 0.863 187 T HN 0.601 nan 8.240 nan 0.000 0.428 188 G N 1.437 110.221 108.800 -0.027 0.000 2.421 188 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 188 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 188 G C 1.547 176.420 174.900 -0.044 0.000 1.171 188 G CA 0.773 45.855 45.100 -0.030 0.000 0.775 188 G HN 0.275 nan 8.290 nan 0.000 0.543 189 M N 0.724 120.294 119.600 -0.051 0.000 2.156 189 M HA -0.002 4.478 4.480 0.000 0.000 0.264 189 M C 2.733 178.981 176.300 -0.087 0.000 1.067 189 M CA 1.274 56.529 55.300 -0.075 0.000 1.131 189 M CB -1.570 30.986 32.600 -0.074 0.000 1.368 189 M HN 0.157 nan 8.290 nan 0.000 0.416 190 T N 1.011 115.525 114.554 -0.067 0.000 2.684 190 T HA -0.142 4.208 4.350 0.000 0.000 0.267 190 T C 1.910 176.581 174.700 -0.047 0.000 1.036 190 T CA 1.306 63.372 62.100 -0.057 0.000 1.148 190 T CB -0.075 68.767 68.868 -0.043 0.000 0.863 190 T HN 0.183 nan 8.240 nan 0.000 0.436 191 M N 0.636 120.211 119.600 -0.041 0.000 2.117 191 M HA 0.076 4.557 4.480 0.000 0.000 0.262 191 M C 2.334 178.610 176.300 -0.041 0.000 1.065 191 M CA 1.035 56.315 55.300 -0.032 0.000 1.114 191 M CB -1.556 31.029 32.600 -0.026 0.000 1.361 191 M HN 0.217 nan 8.290 nan 0.000 0.408 192 L N 0.616 121.803 121.223 -0.061 0.000 2.012 192 L HA -0.149 4.191 4.340 0.000 0.000 0.210 192 L C 2.169 178.975 176.870 -0.106 0.000 1.073 192 L CA 1.785 56.576 54.840 -0.081 0.000 0.748 192 L CB -0.812 41.187 42.059 -0.101 0.000 0.891 192 L HN 0.235 nan 8.230 nan 0.000 0.431 193 L N -1.023 120.114 121.223 -0.143 0.000 2.093 193 L HA -0.203 4.137 4.340 0.000 0.000 0.208 193 L C 2.689 179.581 176.870 0.038 0.000 1.085 193 L CA 1.226 55.969 54.840 -0.162 0.000 0.755 193 L CB -0.607 41.311 42.059 -0.236 0.000 0.904 193 L HN 0.426 nan 8.230 nan 0.000 0.435 194 Q N -0.142 119.667 119.800 0.015 0.000 2.050 194 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 194 Q C 2.020 178.033 176.000 0.021 0.000 0.980 194 Q CA 1.372 57.194 55.803 0.032 0.000 0.840 194 Q CB -0.151 28.592 28.738 0.008 0.000 0.898 194 Q HN 0.519 nan 8.270 nan 0.000 0.424 195 N N 0.791 119.492 118.700 0.002 0.000 2.137 195 N HA -0.147 4.593 4.740 0.000 0.000 0.190 195 N C 1.568 177.085 175.510 0.012 0.000 1.017 195 N CA 1.071 54.121 53.050 -0.001 0.000 0.859 195 N CB -0.174 38.305 38.487 -0.012 0.000 1.002 195 N HN 0.247 nan 8.380 nan 0.000 0.428 196 L N -0.714 120.532 121.223 0.038 0.000 2.599 196 L HA 0.159 4.499 4.340 0.000 0.000 0.230 196 L C 1.164 178.061 176.870 0.045 0.000 1.141 196 L CA 0.304 55.195 54.840 0.086 0.000 0.877 196 L CB -0.151 41.979 42.059 0.118 0.000 1.009 196 L HN 0.250 nan 8.230 nan 0.000 0.447 197 G N -1.481 107.314 108.800 -0.008 0.000 2.148 197 G HA2 -0.270 3.691 3.960 0.000 0.000 0.203 197 G HA3 -0.270 3.691 3.960 0.000 0.000 0.203 197 G C -0.193 174.555 174.900 -0.254 0.000 0.993 197 G CA -0.638 44.372 45.100 -0.151 0.000 0.661 197 G HN 0.208 nan 8.290 nan 0.000 0.518 198 Y N 1.031 121.325 120.300 -0.010 0.000 2.323 198 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 198 Y C 0.888 176.794 175.900 0.010 0.000 1.092 198 Y CA -0.337 57.774 58.100 0.018 0.000 1.150 198 Y CB 1.921 40.395 38.460 0.023 0.000 1.200 198 Y HN 0.096 nan 8.280 nan 0.000 0.472 199 S N 2.600 118.391 115.700 0.152 0.000 2.474 199 S HA 0.448 4.919 4.470 0.000 0.000 0.276 199 S C -0.801 173.877 174.600 0.130 0.000 1.227 199 S CA -0.641 57.619 58.200 0.100 0.000 1.050 199 S CB -0.205 63.029 63.200 0.057 0.000 0.939 199 S HN 0.437 nan 8.310 nan 0.000 0.490 200 V N 5.869 125.831 119.914 0.080 0.000 2.370 200 V HA 0.362 4.482 4.120 0.000 0.000 0.279 200 V C 0.091 176.202 176.094 0.029 0.000 1.029 200 V CA -0.905 61.425 62.300 0.051 0.000 0.870 200 V CB 1.532 33.358 31.823 0.006 0.000 0.984 200 V HN 0.771 nan 8.190 nan 0.000 0.451 201 D N 3.512 123.929 120.400 0.028 0.000 2.232 201 D HA 0.440 5.080 4.640 0.000 0.000 0.242 201 D C -0.778 175.487 176.300 -0.060 0.000 1.093 201 D CA -0.003 54.001 54.000 0.006 0.000 0.845 201 D CB 2.067 42.901 40.800 0.057 0.000 1.124 201 D HN 0.300 nan 8.370 nan 0.000 0.467 202 V N 5.003 124.886 119.914 -0.052 0.000 2.384 202 V HA 0.366 4.486 4.120 0.000 0.000 0.287 202 V C 0.148 176.201 176.094 -0.067 0.000 1.020 202 V CA -0.732 61.523 62.300 -0.074 0.000 0.850 202 V CB 1.651 33.439 31.823 -0.058 0.000 0.987 202 V HN 0.307 nan 8.190 nan 0.000 0.436 203 K N 4.248 124.595 120.400 -0.089 0.000 2.345 203 K HA 0.651 4.971 4.320 0.000 0.000 0.255 203 K C -0.934 175.622 176.600 -0.074 0.000 0.934 203 K CA -0.692 55.552 56.287 -0.072 0.000 0.801 203 K CB 2.942 35.399 32.500 -0.071 0.000 1.137 203 K HN 0.566 nan 8.250 nan 0.000 0.424 204 K N 1.659 122.021 120.400 -0.064 0.000 2.375 204 K HA 0.337 4.658 4.320 0.000 0.000 0.249 204 K C -0.652 175.896 176.600 -0.088 0.000 0.942 204 K CA -0.895 55.347 56.287 -0.075 0.000 0.806 204 K CB 1.347 33.805 32.500 -0.070 0.000 1.227 204 K HN 0.530 nan 8.250 nan 0.000 0.430 205 N N 1.741 120.362 118.700 -0.132 0.000 2.641 205 N HA -0.198 4.542 4.740 0.000 0.000 0.267 205 N C -1.236 174.206 175.510 -0.114 0.000 1.087 205 N CA 0.841 53.781 53.050 -0.184 0.000 0.731 205 N CB -1.101 37.276 38.487 -0.182 0.000 0.886 205 N HN 0.477 nan 8.380 nan 0.000 0.547 206 L N 0.028 121.204 121.223 -0.078 0.000 2.342 206 L HA 0.505 4.846 4.340 0.000 0.000 0.271 206 L C 1.381 178.257 176.870 0.011 0.000 1.008 206 L CA -0.934 53.893 54.840 -0.021 0.000 0.818 206 L CB 1.821 43.883 42.059 0.005 0.000 1.296 206 L HN 0.286 nan 8.230 nan 0.000 0.427 207 T N -1.401 113.170 114.554 0.028 0.000 2.766 207 T HA 0.274 4.624 4.350 0.000 0.000 0.295 207 T C 1.225 175.966 174.700 0.067 0.000 1.024 207 T CA 0.008 62.142 62.100 0.057 0.000 1.018 207 T CB 1.343 70.240 68.868 0.049 0.000 1.002 207 T HN 0.669 nan 8.240 nan 0.000 0.532 208 A N 0.710 123.577 122.820 0.078 0.000 1.978 208 A HA -0.036 4.284 4.320 0.000 0.000 0.220 208 A C 2.684 180.304 177.584 0.060 0.000 1.170 208 A CA 2.078 54.156 52.037 0.070 0.000 0.636 208 A CB -1.403 17.636 19.000 0.066 0.000 0.810 208 A HN 0.882 nan 8.150 nan 0.000 0.448 209 S N -0.484 115.248 115.700 0.053 0.000 2.368 209 S HA -0.153 4.317 4.470 0.000 0.000 0.224 209 S C 1.645 176.273 174.600 0.046 0.000 1.029 209 S CA 1.495 59.723 58.200 0.046 0.000 0.988 209 S CB -0.452 62.771 63.200 0.038 0.000 0.838 209 S HN 0.580 nan 8.310 nan 0.000 0.462 210 D N 1.097 121.524 120.400 0.044 0.000 2.117 210 D HA -0.054 4.586 4.640 0.000 0.000 0.197 210 D C 1.967 178.300 176.300 0.055 0.000 0.987 210 D CA 1.072 55.096 54.000 0.040 0.000 0.829 210 D CB -0.329 40.488 40.800 0.028 0.000 0.961 210 D HN 0.455 nan 8.370 nan 0.000 0.460 211 M N 0.270 119.913 119.600 0.073 0.000 2.117 211 M HA -0.132 4.348 4.480 0.000 0.000 0.262 211 M C 2.190 178.561 176.300 0.118 0.000 1.065 211 M CA 1.240 56.607 55.300 0.112 0.000 1.114 211 M CB -0.372 32.319 32.600 0.153 0.000 1.361 211 M HN -0.044 nan 8.290 nan 0.000 0.408 212 T N 0.047 114.655 114.554 0.091 0.000 2.708 212 T HA -0.126 4.224 4.350 0.000 0.000 0.266 212 T C 1.765 176.516 174.700 0.086 0.000 1.037 212 T CA 1.957 64.108 62.100 0.085 0.000 1.146 212 T CB -0.435 68.471 68.868 0.062 0.000 0.865 212 T HN 0.414 nan 8.240 nan 0.000 0.435 213 T N 1.480 116.075 114.554 0.068 0.000 2.746 213 T HA -0.103 4.247 4.350 0.000 0.000 0.267 213 T C 1.996 176.741 174.700 0.076 0.000 1.039 213 T CA 1.340 63.475 62.100 0.058 0.000 1.142 213 T CB -0.263 68.628 68.868 0.039 0.000 0.866 213 T HN 0.286 nan 8.240 nan 0.000 0.444 214 E N 0.582 120.829 120.200 0.080 0.000 2.106 214 E HA -0.021 4.329 4.350 0.000 0.000 0.192 214 E C 1.893 178.579 176.600 0.142 0.000 0.984 214 E CA 0.495 56.948 56.400 0.089 0.000 0.806 214 E CB -0.447 29.283 29.700 0.050 0.000 0.750 214 E HN 0.193 nan 8.360 nan 0.000 0.458 215 L N 0.782 122.095 121.223 0.151 0.000 2.093 215 L HA -0.062 4.278 4.340 0.000 0.000 0.208 215 L C 2.089 179.106 176.870 0.244 0.000 1.085 215 L CA 1.727 56.689 54.840 0.203 0.000 0.755 215 L CB -0.511 41.664 42.059 0.193 0.000 0.904 215 L HN 0.182 nan 8.230 nan 0.000 0.435 216 E N -1.141 119.175 120.200 0.195 0.000 2.072 216 E HA -0.190 4.160 4.350 0.000 0.000 0.191 216 E C 2.201 178.971 176.600 0.284 0.000 0.985 216 E CA 1.023 57.556 56.400 0.222 0.000 0.801 216 E CB -0.056 29.726 29.700 0.137 0.000 0.750 216 E HN 0.523 nan 8.360 nan 0.000 0.452 217 A N 0.420 123.353 122.820 0.188 0.000 1.902 217 A HA -0.191 4.129 4.320 0.000 0.000 0.217 217 A C 1.975 179.713 177.584 0.256 0.000 1.181 217 A CA 1.167 53.304 52.037 0.166 0.000 0.623 217 A CB -0.801 18.266 19.000 0.111 0.000 0.818 217 A HN 0.447 nan 8.150 nan 0.000 0.443 218 F N 0.973 121.008 119.950 0.142 0.000 2.134 218 F HA -0.072 4.455 4.527 0.000 0.000 0.299 218 F C 2.477 178.440 175.800 0.272 0.000 1.097 218 F CA 1.135 59.241 58.000 0.177 0.000 1.264 218 F CB -0.349 38.734 39.000 0.139 0.000 1.001 218 F HN 0.235 nan 8.300 nan 0.000 0.479 219 A N -1.353 121.618 122.820 0.252 0.000 2.067 219 A HA -0.194 4.127 4.320 0.000 0.000 0.219 219 A C 1.447 179.035 177.584 0.008 0.000 1.158 219 A CA 1.692 53.770 52.037 0.068 0.000 0.661 219 A CB -1.113 17.929 19.000 0.070 0.000 0.801 219 A HN 0.600 nan 8.150 nan 0.000 0.452 220 H N -0.733 118.368 119.070 0.052 0.000 2.539 220 H HA 0.180 4.737 4.556 0.000 0.000 0.269 220 H C 0.327 175.655 175.328 0.001 0.000 0.980 220 H CA -0.137 55.930 56.048 0.031 0.000 1.152 220 H CB 0.220 30.000 29.762 0.031 0.000 1.407 220 H HN 0.162 nan 8.280 nan 0.000 0.564 221 R N 1.973 122.500 120.500 0.045 0.000 2.489 221 R HA -0.005 4.335 4.340 0.000 0.000 0.287 221 R C -1.635 174.591 176.300 -0.122 0.000 1.053 221 R CA -1.188 54.846 56.100 -0.111 0.000 1.036 221 R CB 0.166 30.237 30.300 -0.381 0.000 0.966 221 R HN 0.294 nan 8.270 nan 0.000 0.432 222 P HA -0.081 nan 4.420 nan 0.000 0.223 222 P C 0.186 177.426 177.300 -0.100 0.000 1.151 222 P CA 0.971 64.032 63.100 -0.065 0.000 0.787 222 P CB 0.427 32.102 31.700 -0.042 0.000 0.788 223 E N -1.010 119.074 120.200 -0.193 0.000 2.204 223 E HA -0.166 4.184 4.350 0.000 0.000 0.194 223 E C 2.022 178.518 176.600 -0.173 0.000 0.989 223 E CA 0.772 57.055 56.400 -0.195 0.000 0.824 223 E CB -0.701 28.858 29.700 -0.234 0.000 0.756 223 E HN 0.422 nan 8.360 nan 0.000 0.477 224 H N 0.481 119.486 119.070 -0.109 0.000 2.422 224 H HA -0.079 4.477 4.556 0.000 0.000 0.298 224 H C 1.916 177.209 175.328 -0.058 0.000 1.098 224 H CA 1.253 57.242 56.048 -0.099 0.000 1.315 224 H CB 0.011 29.683 29.762 -0.150 0.000 1.382 224 H HN 0.123 nan 8.280 nan 0.000 0.523 225 K N 0.844 121.277 120.400 0.054 0.000 2.103 225 K HA -0.097 4.224 4.320 0.000 0.000 0.207 225 K C 1.003 177.613 176.600 0.017 0.000 1.048 225 K CA 1.707 58.009 56.287 0.025 0.000 0.930 225 K CB 0.170 32.674 32.500 0.006 0.000 0.716 225 K HN 0.339 nan 8.250 nan 0.000 0.444 226 T N -1.630 112.926 114.554 0.004 0.000 3.258 226 T HA 0.208 4.559 4.350 0.000 0.000 0.263 226 T C -0.001 174.701 174.700 0.004 0.000 0.983 226 T CA -0.696 61.404 62.100 0.000 0.000 0.907 226 T CB 0.579 69.439 68.868 -0.013 0.000 1.096 226 T HN -0.015 nan 8.240 nan 0.000 0.556 227 S N 0.991 116.708 115.700 0.028 0.000 2.638 227 S HA 0.507 4.977 4.470 0.000 0.000 0.302 227 S C -0.145 174.491 174.600 0.059 0.000 1.096 227 S CA -0.607 57.620 58.200 0.045 0.000 0.953 227 S CB 1.545 64.802 63.200 0.095 0.000 1.107 227 S HN 0.442 nan 8.310 nan 0.000 0.503 228 D N 0.331 120.768 120.400 0.063 0.000 2.407 228 D HA 0.249 4.890 4.640 0.000 0.000 0.208 228 D C 0.282 176.622 176.300 0.067 0.000 1.083 228 D CA 0.130 54.171 54.000 0.068 0.000 0.844 228 D CB 0.128 40.972 40.800 0.074 0.000 0.967 228 D HN 0.474 nan 8.370 nan 0.000 0.506 229 S N -2.524 113.248 115.700 0.120 0.000 2.643 229 S HA 0.611 5.081 4.470 0.000 0.000 0.266 229 S C -0.974 173.799 174.600 0.288 0.000 1.130 229 S CA -0.839 57.441 58.200 0.133 0.000 0.817 229 S CB 1.915 65.227 63.200 0.187 0.000 1.107 229 S HN 0.020 nan 8.310 nan 0.000 0.471 230 T N 0.181 114.829 114.554 0.156 0.000 2.889 230 T HA 0.701 5.051 4.350 0.000 0.000 0.315 230 T C -2.213 172.431 174.700 -0.094 0.000 1.291 230 T CA -0.447 61.787 62.100 0.224 0.000 1.028 230 T CB 0.876 69.902 68.868 0.264 0.000 1.235 230 T HN 0.491 nan 8.240 nan 0.000 0.491 231 F N 3.144 122.996 119.950 -0.162 0.000 2.507 231 F HA 0.681 5.208 4.527 0.000 0.000 0.325 231 F C -0.580 175.096 175.800 -0.207 0.000 1.116 231 F CA -0.996 56.856 58.000 -0.247 0.000 0.930 231 F CB 1.726 40.468 39.000 -0.429 0.000 1.146 231 F HN 0.189 nan 8.300 nan 0.000 0.447 232 L N 4.825 126.005 121.223 -0.071 0.000 2.325 232 L HA 0.606 4.946 4.340 0.000 0.000 0.281 232 L C -0.705 176.064 176.870 -0.168 0.000 1.004 232 L CA -0.785 53.930 54.840 -0.209 0.000 0.823 232 L CB 1.473 43.466 42.059 -0.109 0.000 1.236 232 L HN 0.253 nan 8.230 nan 0.000 0.415 233 V N 4.006 123.711 119.914 -0.349 0.000 2.448 233 V HA 0.519 4.640 4.120 0.000 0.000 0.295 233 V C -0.618 175.215 176.094 -0.436 0.000 1.025 233 V CA -0.526 61.640 62.300 -0.224 0.000 0.859 233 V CB 1.746 33.483 31.823 -0.144 0.000 0.988 233 V HN 0.404 nan 8.190 nan 0.000 0.431 234 F N 4.629 124.550 119.950 -0.048 0.000 2.493 234 F HA 0.749 5.276 4.527 0.000 0.000 0.329 234 F C 0.093 175.887 175.800 -0.011 0.000 1.126 234 F CA -0.610 57.370 58.000 -0.033 0.000 0.937 234 F CB 1.962 40.945 39.000 -0.029 0.000 1.146 234 F HN 0.253 nan 8.300 nan 0.000 0.442 235 M N 3.581 123.269 119.600 0.146 0.000 2.165 235 M HA 0.542 5.022 4.480 0.000 0.000 0.283 235 M C -0.596 175.791 176.300 0.145 0.000 0.978 235 M CA -0.265 55.102 55.300 0.110 0.000 0.948 235 M CB 2.201 34.835 32.600 0.056 0.000 1.599 235 M HN 0.609 nan 8.290 nan 0.000 0.450 236 S N 0.229 116.028 115.700 0.164 0.000 2.683 236 S HA 0.400 4.870 4.470 0.000 0.000 0.269 236 S C -1.697 173.012 174.600 0.182 0.000 1.165 236 S CA -0.705 57.654 58.200 0.265 0.000 0.840 236 S CB 1.176 64.554 63.200 0.296 0.000 1.169 236 S HN 0.838 nan 8.310 nan 0.000 0.490 237 H N -0.325 118.782 119.070 0.061 0.000 2.790 237 H HA 0.535 5.092 4.556 0.000 0.000 0.358 237 H C 0.295 175.559 175.328 -0.107 0.000 1.103 237 H CA 1.645 57.612 56.048 -0.135 0.000 1.426 237 H CB 0.698 30.205 29.762 -0.425 0.000 1.424 237 H HN 0.769 nan 8.280 nan 0.000 0.599 238 G N 3.653 112.184 108.800 -0.448 0.000 2.667 238 G HA2 0.506 4.466 3.960 0.000 0.000 0.298 238 G HA3 0.506 4.466 3.960 0.000 0.000 0.298 238 G C -1.094 173.640 174.900 -0.276 0.000 1.377 238 G CA -0.530 44.415 45.100 -0.259 0.000 0.964 238 G HN 0.839 nan 8.290 nan 0.000 0.493 239 I N -1.637 118.838 120.570 -0.158 0.000 3.436 239 I HA 0.533 4.703 4.170 0.000 0.000 0.300 239 I C 1.301 177.375 176.117 -0.072 0.000 1.131 239 I CA -1.109 60.133 61.300 -0.096 0.000 1.001 239 I CB 1.838 39.814 38.000 -0.040 0.000 1.305 239 I HN 0.549 nan 8.210 nan 0.000 0.494 240 Q N 0.248 120.023 119.800 -0.043 0.000 2.112 240 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 240 Q C 1.622 177.602 176.000 -0.035 0.000 0.987 240 Q CA 2.554 58.336 55.803 -0.035 0.000 0.858 240 Q CB 0.049 28.776 28.738 -0.020 0.000 0.905 240 Q HN 0.729 nan 8.270 nan 0.000 0.420 241 E N -1.112 119.072 120.200 -0.028 0.000 2.208 241 E HA 0.062 4.412 4.350 0.000 0.000 0.193 241 E C 0.577 177.154 176.600 -0.039 0.000 0.988 241 E CA 0.848 57.234 56.400 -0.024 0.000 0.828 241 E CB 0.443 30.141 29.700 -0.003 0.000 0.763 241 E HN 0.480 nan 8.360 nan 0.000 0.478 242 G N -0.768 107.998 108.800 -0.057 0.000 2.441 242 G HA2 0.119 4.079 3.960 0.000 0.000 0.222 242 G HA3 0.119 4.079 3.960 0.000 0.000 0.222 242 G C -1.408 173.441 174.900 -0.085 0.000 1.254 242 G CA -0.855 44.204 45.100 -0.069 0.000 0.959 242 G HN -0.002 nan 8.290 nan 0.000 0.474 243 I N 1.070 121.592 120.570 -0.080 0.000 2.359 243 I HA 0.385 4.555 4.170 0.000 0.000 0.294 243 I C 0.216 176.315 176.117 -0.031 0.000 0.987 243 I CA -0.660 60.608 61.300 -0.053 0.000 1.225 243 I CB 1.482 39.452 38.000 -0.050 0.000 1.366 243 I HN 0.465 nan 8.210 nan 0.000 0.466 244 C N 5.275 124.564 119.300 -0.019 0.000 2.585 244 C HA 0.494 4.954 4.460 0.000 0.000 0.406 244 C C 1.221 176.333 174.990 0.205 0.000 1.312 244 C CA -0.548 58.462 59.018 -0.012 0.000 1.924 244 C CB -0.321 27.356 27.740 -0.105 0.000 2.578 244 C HN 0.941 nan 8.230 nan 0.000 0.580 245 G N 2.010 110.932 108.800 0.203 0.000 2.580 245 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 245 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 245 G C 0.827 175.922 174.900 0.325 0.000 1.212 245 G CA -0.512 44.720 45.100 0.219 0.000 0.939 245 G HN 0.914 nan 8.290 nan 0.000 0.513 246 K N -0.694 119.799 120.400 0.154 0.000 2.209 246 K HA -0.049 4.271 4.320 0.000 0.000 0.204 246 K C 1.466 178.201 176.600 0.225 0.000 1.048 246 K CA 1.303 57.641 56.287 0.085 0.000 0.940 246 K CB 0.015 32.453 32.500 -0.103 0.000 0.729 246 K HN 0.350 nan 8.250 nan 0.000 0.451 247 K N 0.624 121.133 120.400 0.181 0.000 2.387 247 K HA 0.028 4.348 4.320 0.000 0.000 0.198 247 K C -0.326 176.359 176.600 0.143 0.000 1.022 247 K CA -0.259 56.109 56.287 0.135 0.000 1.128 247 K CB 0.045 32.593 32.500 0.080 0.000 0.853 247 K HN 0.263 nan 8.250 nan 0.000 0.523 248 H N 1.368 120.510 119.070 0.120 0.000 2.964 248 H HA 0.046 4.602 4.556 0.000 0.000 0.328 248 H C -0.244 175.093 175.328 0.015 0.000 1.030 248 H CA 0.176 56.263 56.048 0.065 0.000 1.445 248 H CB 0.520 30.323 29.762 0.068 0.000 1.449 248 H HN 0.078 nan 8.280 nan 0.000 0.581 249 S N 2.087 117.389 115.700 -0.662 0.000 2.618 249 S HA 0.164 4.635 4.470 0.000 0.000 0.277 249 S C 0.795 175.028 174.600 -0.611 0.000 1.138 249 S CA -0.712 57.180 58.200 -0.513 0.000 0.844 249 S CB 1.692 64.763 63.200 -0.213 0.000 1.127 249 S HN 0.837 nan 8.310 nan 0.000 0.474 250 E N 0.235 120.251 120.200 -0.307 0.000 2.153 250 E HA -0.208 4.142 4.350 0.000 0.000 0.194 250 E C 1.536 178.067 176.600 -0.115 0.000 0.988 250 E CA 1.519 57.825 56.400 -0.156 0.000 0.811 250 E CB -0.107 29.555 29.700 -0.062 0.000 0.746 250 E HN 0.694 nan 8.360 nan 0.000 0.466 251 Q N -0.484 119.249 119.800 -0.112 0.000 2.020 251 Q HA -0.011 4.330 4.340 0.000 0.000 0.198 251 Q C 0.331 176.289 176.000 -0.070 0.000 0.974 251 Q CA 0.880 56.640 55.803 -0.071 0.000 0.829 251 Q CB 0.411 29.115 28.738 -0.057 0.000 0.894 251 Q HN 0.037 nan 8.270 nan 0.000 0.433 252 V N 2.587 122.442 119.914 -0.098 0.000 2.266 252 V HA 0.316 4.437 4.120 0.000 0.000 0.271 252 V C -2.455 173.579 176.094 -0.100 0.000 1.032 252 V CA -1.937 60.322 62.300 -0.068 0.000 0.806 252 V CB 0.885 32.684 31.823 -0.041 0.000 1.052 252 V HN 0.055 nan 8.190 nan 0.000 0.449 253 P HA 0.241 nan 4.420 nan 0.000 0.271 253 P C -0.669 176.734 177.300 0.173 0.000 1.216 253 P CA 0.020 63.162 63.100 0.070 0.000 0.776 253 P CB 0.649 32.433 31.700 0.141 0.000 0.881 254 D N 3.082 123.711 120.400 0.381 0.000 2.378 254 D HA 0.308 4.948 4.640 0.000 0.000 0.265 254 D C -1.241 175.172 176.300 0.188 0.000 1.229 254 D CA -0.141 53.998 54.000 0.231 0.000 0.914 254 D CB -0.107 40.817 40.800 0.207 0.000 1.140 254 D HN -0.003 nan 8.370 nan 0.000 0.516 255 I N 3.015 123.652 120.570 0.113 0.000 2.465 255 I HA 0.366 4.536 4.170 0.000 0.000 0.291 255 I C -0.566 175.565 176.117 0.022 0.000 1.014 255 I CA -1.041 60.282 61.300 0.040 0.000 1.093 255 I CB 1.553 39.567 38.000 0.023 0.000 1.267 255 I HN 0.309 nan 8.210 nan 0.000 0.431 256 L N 6.731 127.952 121.223 -0.003 0.000 2.272 256 L HA 0.410 4.750 4.340 0.000 0.000 0.289 256 L C -0.022 176.807 176.870 -0.068 0.000 1.032 256 L CA 0.056 54.878 54.840 -0.031 0.000 0.810 256 L CB 0.945 42.977 42.059 -0.045 0.000 1.205 256 L HN 0.553 nan 8.230 nan 0.000 0.422 257 Q N 3.024 122.791 119.800 -0.054 0.000 2.259 257 Q HA 0.140 4.480 4.340 0.000 0.000 0.246 257 Q C 0.740 176.697 176.000 -0.072 0.000 0.920 257 Q CA -0.571 55.199 55.803 -0.055 0.000 0.895 257 Q CB 1.790 30.511 28.738 -0.028 0.000 1.220 257 Q HN 0.742 nan 8.270 nan 0.000 0.439 258 L N 3.226 124.413 121.223 -0.060 0.000 2.079 258 L HA -0.236 4.105 4.340 0.000 0.000 0.210 258 L C 1.654 178.592 176.870 0.113 0.000 1.081 258 L CA 2.077 56.913 54.840 -0.007 0.000 0.752 258 L CB -0.691 41.383 42.059 0.026 0.000 0.896 258 L HN 0.737 nan 8.230 nan 0.000 0.433 259 N N -0.341 118.382 118.700 0.039 0.000 2.149 259 N HA -0.182 4.558 4.740 0.000 0.000 0.188 259 N C 1.781 177.345 175.510 0.090 0.000 1.019 259 N CA 1.542 54.616 53.050 0.040 0.000 0.857 259 N CB -0.197 38.277 38.487 -0.021 0.000 0.997 259 N HN 0.511 nan 8.380 nan 0.000 0.426 260 A N 0.261 123.109 122.820 0.047 0.000 1.930 260 A HA -0.034 4.286 4.320 0.000 0.000 0.217 260 A C 2.240 179.854 177.584 0.051 0.000 1.175 260 A CA 1.032 53.093 52.037 0.040 0.000 0.627 260 A CB -0.665 18.342 19.000 0.012 0.000 0.815 260 A HN 0.380 nan 8.150 nan 0.000 0.443 261 I N -1.718 118.861 120.570 0.015 0.000 2.127 261 I HA -0.280 3.890 4.170 0.000 0.000 0.241 261 I C 2.304 178.416 176.117 -0.009 0.000 1.075 261 I CA 1.580 62.858 61.300 -0.036 0.000 1.334 261 I CB -0.515 37.357 38.000 -0.214 0.000 1.040 261 I HN 0.296 nan 8.210 nan 0.000 0.405 262 F N 1.248 121.178 119.950 -0.033 0.000 2.095 262 F HA -0.231 4.296 4.527 0.000 0.000 0.298 262 F C 2.351 178.146 175.800 -0.008 0.000 1.104 262 F CA 1.988 59.976 58.000 -0.020 0.000 1.232 262 F CB -0.947 38.035 39.000 -0.030 0.000 0.987 262 F HN 0.103 nan 8.300 nan 0.000 0.475 263 N N -0.213 118.599 118.700 0.187 0.000 2.104 263 N HA -0.224 4.516 4.740 0.000 0.000 0.190 263 N C 1.806 177.360 175.510 0.073 0.000 1.024 263 N CA 1.427 54.540 53.050 0.105 0.000 0.853 263 N CB -0.273 38.260 38.487 0.076 0.000 1.008 263 N HN 0.266 nan 8.380 nan 0.000 0.424 264 M N 0.087 119.729 119.600 0.070 0.000 2.394 264 M HA -0.035 4.445 4.480 0.000 0.000 0.264 264 M C 0.900 177.229 176.300 0.050 0.000 1.073 264 M CA 0.762 56.104 55.300 0.069 0.000 1.111 264 M CB 0.318 32.973 32.600 0.090 0.000 1.401 264 M HN 0.157 nan 8.290 nan 0.000 0.448 265 L N -0.014 121.223 121.223 0.024 0.000 2.693 265 L HA 0.157 4.497 4.340 0.000 0.000 0.235 265 L C 0.786 177.637 176.870 -0.031 0.000 1.127 265 L CA 0.252 55.081 54.840 -0.018 0.000 0.914 265 L CB -1.318 40.710 42.059 -0.053 0.000 1.193 265 L HN 0.433 nan 8.230 nan 0.000 0.502 266 N N -1.543 117.161 118.700 0.008 0.000 2.285 266 N HA -0.030 4.711 4.740 0.000 0.000 0.262 266 N C 0.695 176.202 175.510 -0.007 0.000 1.299 266 N CA 0.011 53.072 53.050 0.017 0.000 0.930 266 N CB 0.639 39.159 38.487 0.055 0.000 1.157 266 N HN -0.205 nan 8.380 nan 0.000 0.532 267 T N -0.588 113.967 114.554 0.002 0.000 2.833 267 T HA -0.135 4.215 4.350 0.000 0.000 0.269 267 T C 1.683 176.376 174.700 -0.013 0.000 1.054 267 T CA 1.105 63.200 62.100 -0.008 0.000 1.135 267 T CB -0.199 68.671 68.868 0.004 0.000 0.869 267 T HN 0.518 nan 8.240 nan 0.000 0.466 268 K N 1.055 121.454 120.400 -0.003 0.000 2.007 268 K HA -0.003 4.317 4.320 0.000 0.000 0.206 268 K C 1.865 178.456 176.600 -0.015 0.000 1.047 268 K CA 1.405 57.690 56.287 -0.003 0.000 0.937 268 K CB -0.042 32.463 32.500 0.009 0.000 0.718 268 K HN 0.291 nan 8.250 nan 0.000 0.438 269 N N -1.368 117.324 118.700 -0.013 0.000 2.424 269 N HA -0.004 4.736 4.740 0.000 0.000 0.178 269 N C -0.340 175.122 175.510 -0.079 0.000 1.060 269 N CA 0.167 53.203 53.050 -0.022 0.000 0.901 269 N CB 0.655 39.153 38.487 0.018 0.000 0.979 269 N HN 0.053 nan 8.380 nan 0.000 0.451 270 C N 1.531 120.784 119.300 -0.079 0.000 3.498 270 C HA 0.366 4.827 4.460 0.000 0.000 0.218 270 C C -1.717 173.213 174.990 -0.100 0.000 1.284 270 C CA -1.668 57.278 59.018 -0.121 0.000 1.343 270 C CB 0.102 27.764 27.740 -0.131 0.000 1.825 270 C HN 0.229 nan 8.230 nan 0.000 0.518 271 P HA -0.071 nan 4.420 nan 0.000 0.222 271 P C 1.456 178.727 177.300 -0.048 0.000 1.147 271 P CA 1.262 64.330 63.100 -0.054 0.000 0.790 271 P CB 0.204 31.878 31.700 -0.045 0.000 0.780 272 S N -0.371 115.293 115.700 -0.061 0.000 2.447 272 S HA 0.022 4.492 4.470 0.000 0.000 0.233 272 S C 1.580 176.156 174.600 -0.041 0.000 1.006 272 S CA 0.715 58.896 58.200 -0.032 0.000 0.957 272 S CB -0.589 62.611 63.200 0.000 0.000 0.773 272 S HN 0.200 nan 8.310 nan 0.000 0.507 273 L N 0.934 122.101 121.223 -0.094 0.000 2.700 273 L HA 0.235 4.575 4.340 0.000 0.000 0.234 273 L C 0.693 177.529 176.870 -0.056 0.000 1.156 273 L CA -0.161 54.618 54.840 -0.103 0.000 0.946 273 L CB -0.017 41.920 42.059 -0.203 0.000 1.216 273 L HN 0.091 nan 8.230 nan 0.000 0.493 274 K N 1.476 121.858 120.400 -0.030 0.000 2.511 274 K HA -0.128 4.192 4.320 0.000 0.000 0.280 274 K C -0.027 176.587 176.600 0.024 0.000 1.008 274 K CA 0.576 56.862 56.287 -0.002 0.000 1.050 274 K CB 0.320 32.821 32.500 0.003 0.000 0.889 274 K HN 0.141 nan 8.250 nan 0.000 0.484 275 D N 1.532 121.962 120.400 0.050 0.000 3.046 275 D HA -0.159 4.481 4.640 0.000 0.000 0.210 275 D C -0.970 175.412 176.300 0.136 0.000 1.124 275 D CA 1.311 55.378 54.000 0.113 0.000 0.986 275 D CB -0.614 40.249 40.800 0.105 0.000 1.118 275 D HN 0.600 nan 8.370 nan 0.000 0.416 276 K N 0.379 120.788 120.400 0.014 0.000 2.221 276 K HA 0.494 4.815 4.320 0.000 0.000 0.258 276 K C -2.642 173.804 176.600 -0.258 0.000 0.944 276 K CA -1.759 54.473 56.287 -0.092 0.000 0.823 276 K CB 1.880 34.354 32.500 -0.044 0.000 1.113 276 K HN -0.201 nan 8.250 nan 0.000 0.431 277 P HA 0.010 nan 4.420 nan 0.000 0.267 277 P C -1.270 175.827 177.300 -0.338 0.000 1.209 277 P CA -0.048 62.722 63.100 -0.550 0.000 0.763 277 P CB 0.392 31.679 31.700 -0.688 0.000 0.816 278 K N 2.263 122.484 120.400 -0.299 0.000 2.507 278 K HA 0.403 4.724 4.320 0.000 0.000 0.253 278 K C -1.020 175.370 176.600 -0.351 0.000 0.969 278 K CA -0.751 55.365 56.287 -0.285 0.000 0.908 278 K CB 1.400 33.772 32.500 -0.214 0.000 1.127 278 K HN 0.130 nan 8.250 nan 0.000 0.437 279 V N 5.303 124.908 119.914 -0.515 0.000 2.364 279 V HA 0.366 4.486 4.120 0.000 0.000 0.272 279 V C -0.035 175.862 176.094 -0.328 0.000 1.036 279 V CA -0.674 61.307 62.300 -0.532 0.000 0.880 279 V CB 0.730 31.936 31.823 -1.028 0.000 0.991 279 V HN 0.628 nan 8.190 nan 0.000 0.460 280 I N 6.339 126.790 120.570 -0.198 0.000 2.339 280 I HA 0.491 4.661 4.170 0.000 0.000 0.290 280 I C -0.459 175.667 176.117 0.015 0.000 0.994 280 I CA -0.227 61.026 61.300 -0.079 0.000 1.191 280 I CB 1.513 39.414 38.000 -0.166 0.000 1.343 280 I HN 0.435 nan 8.210 nan 0.000 0.458 281 I N 7.478 128.097 120.570 0.082 0.000 2.406 281 I HA 0.445 4.615 4.170 0.000 0.000 0.290 281 I C -0.561 175.639 176.117 0.138 0.000 0.999 281 I CA -0.366 60.989 61.300 0.091 0.000 1.124 281 I CB 1.621 39.671 38.000 0.083 0.000 1.289 281 I HN 0.394 nan 8.210 nan 0.000 0.441 282 I N 5.782 126.415 120.570 0.105 0.000 2.439 282 I HA 0.256 4.426 4.170 0.000 0.000 0.283 282 I C -0.518 175.637 176.117 0.064 0.000 1.023 282 I CA -0.672 60.694 61.300 0.110 0.000 1.100 282 I CB 1.740 39.779 38.000 0.063 0.000 1.238 282 I HN 0.471 nan 8.210 nan 0.000 0.445 283 Q N 6.350 126.191 119.800 0.068 0.000 2.360 283 Q HA 0.820 5.160 4.340 0.000 0.000 0.254 283 Q C -1.133 174.885 176.000 0.030 0.000 0.975 283 Q CA -0.280 55.546 55.803 0.038 0.000 0.912 283 Q CB 1.419 30.179 28.738 0.037 0.000 1.212 283 Q HN 0.786 nan 8.270 nan 0.000 0.452 284 A N 2.660 125.475 122.820 -0.008 0.000 2.581 284 A HA 0.450 4.770 4.320 0.000 0.000 0.294 284 A C -0.860 176.670 177.584 -0.091 0.000 1.035 284 A CA -0.787 51.219 52.037 -0.052 0.000 0.684 284 A CB 0.276 19.250 19.000 -0.044 0.000 1.282 284 A HN 0.737 nan 8.150 nan 0.000 0.417 285 C N 0.477 119.680 119.300 -0.163 0.000 2.727 285 C HA 0.406 4.866 4.460 0.000 0.000 0.401 285 C C 1.628 176.537 174.990 -0.136 0.000 1.294 285 C CA 0.087 59.008 59.018 -0.162 0.000 2.134 285 C CB -0.147 27.450 27.740 -0.237 0.000 2.724 285 C HN 0.816 nan 8.230 nan 0.000 0.677 286 R N 0.911 121.352 120.500 -0.099 0.000 2.596 286 R HA 0.421 4.761 4.340 0.000 0.000 0.369 286 R C 0.444 176.704 176.300 -0.066 0.000 1.042 286 R CA 0.300 56.354 56.100 -0.077 0.000 1.120 286 R CB 0.535 30.801 30.300 -0.057 0.000 1.353 286 R HN 1.005 nan 8.270 nan 0.000 0.564 287 G N -0.111 108.643 108.800 -0.076 0.000 2.356 287 G HA2 -0.095 3.865 3.960 0.000 0.000 0.288 287 G HA3 -0.095 3.865 3.960 0.000 0.000 0.288 287 G C -1.043 173.827 174.900 -0.051 0.000 1.302 287 G CA -0.651 44.418 45.100 -0.052 0.000 0.887 287 G HN -0.016 nan 8.290 nan 0.000 0.521 288 D N -0.002 120.382 120.400 -0.028 0.000 2.367 288 D HA 0.169 4.809 4.640 0.000 0.000 0.207 288 D C 1.206 177.495 176.300 -0.019 0.000 1.034 288 D CA 0.654 54.642 54.000 -0.019 0.000 0.861 288 D CB 0.424 41.224 40.800 -0.001 0.000 0.943 288 D HN 0.247 nan 8.370 nan 0.000 0.515 289 S N 1.683 117.370 115.700 -0.023 0.000 2.576 289 S HA 0.149 4.619 4.470 0.000 0.000 0.276 289 S C -1.270 173.311 174.600 -0.032 0.000 1.339 289 S CA -0.909 57.277 58.200 -0.023 0.000 1.039 289 S CB 1.513 64.699 63.200 -0.022 0.000 0.902 289 S HN 0.065 nan 8.310 nan 0.000 0.516 290 P HA 0.153 nan 4.420 nan 0.000 0.229 290 P C 0.830 178.092 177.300 -0.064 0.000 1.160 290 P CA 0.651 63.722 63.100 -0.049 0.000 0.777 290 P CB -0.167 31.500 31.700 -0.056 0.000 0.814 291 G N -0.308 108.456 108.800 -0.060 0.000 2.160 291 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 291 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 291 G C 0.089 174.940 174.900 -0.082 0.000 1.008 291 G CA 0.143 45.207 45.100 -0.061 0.000 0.724 291 G HN 0.583 nan 8.290 nan 0.000 0.514 292 V N -3.642 116.205 119.914 -0.112 0.000 3.040 292 V HA 0.947 5.067 4.120 0.000 0.000 0.312 292 V C -0.079 175.907 176.094 -0.180 0.000 1.115 292 V CA -0.815 61.384 62.300 -0.169 0.000 0.998 292 V CB 2.157 33.815 31.823 -0.276 0.000 1.042 292 V HN 1.198 nan 8.190 nan 0.000 0.433 293 V N 1.805 121.613 119.914 -0.177 0.000 3.007 293 V HA 0.698 4.818 4.120 0.000 0.000 0.311 293 V C -1.556 174.478 176.094 -0.099 0.000 1.120 293 V CA -0.699 61.539 62.300 -0.104 0.000 0.980 293 V CB 2.368 34.201 31.823 0.016 0.000 1.033 293 V HN 1.006 nan 8.190 nan 0.000 0.429 294 W N 5.258 126.615 121.300 0.095 0.000 2.313 294 W HA 0.663 5.323 4.660 0.000 0.000 0.328 294 W C -0.341 176.288 176.519 0.185 0.000 1.197 294 W CA -0.251 57.144 57.345 0.083 0.000 1.235 294 W CB 1.189 30.653 29.460 0.007 0.000 1.158 294 W HN 0.597 nan 8.180 nan 0.000 0.578 295 F N 0.313 120.425 119.950 0.272 0.000 2.613 295 F HA 0.666 5.193 4.527 0.000 0.000 0.310 295 F C -0.992 174.892 175.800 0.141 0.000 1.085 295 F CA -2.234 55.859 58.000 0.155 0.000 0.945 295 F CB 1.091 40.144 39.000 0.089 0.000 1.298 295 F HN 0.349 nan 8.300 nan 0.000 0.455 296 K N 0.652 121.127 120.400 0.126 0.000 2.138 296 K HA 0.578 4.899 4.320 0.000 0.000 0.263 296 K C -1.241 175.433 176.600 0.122 0.000 0.965 296 K CA -0.641 55.648 56.287 0.004 0.000 0.868 296 K CB 1.555 34.069 32.500 0.023 0.000 1.083 296 K HN 0.718 nan 8.250 nan 0.000 0.443 297 D N 0.000 120.420 120.400 0.033 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.072 54.000 0.120 0.000 0.868 297 D CB 0.000 40.845 40.800 0.075 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683