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 3d6m_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 0.000 174.701 174.700 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 1.629 117.330 115.700 0.001 0.000 2.603 126 S HA 0.063 4.533 4.470 0.001 0.000 0.220 126 S C 1.957 176.556 174.600 -0.002 0.000 0.967 126 S CA 0.900 59.099 58.200 -0.001 0.000 0.920 126 S CB -0.300 62.899 63.200 -0.001 0.000 0.773 126 S HN 0.988 nan 8.310 nan 0.000 0.529 127 S N 0.698 116.397 115.700 -0.001 0.000 2.522 127 S HA 0.274 4.744 4.470 0.001 0.000 0.227 127 S C 1.177 175.775 174.600 -0.002 0.000 0.986 127 S CA 0.075 58.274 58.200 -0.002 0.000 0.929 127 S CB -0.784 62.415 63.200 -0.001 0.000 0.769 127 S HN 0.640 nan 8.310 nan 0.000 0.529 128 G N 1.312 110.111 108.800 -0.002 0.000 2.621 128 G HA2 0.369 4.329 3.960 0.001 0.000 0.271 128 G HA3 0.369 4.329 3.960 0.001 0.000 0.271 128 G C 0.947 175.845 174.900 -0.003 0.000 1.236 128 G CA -0.019 45.079 45.100 -0.002 0.000 0.958 128 G HN 0.449 nan 8.290 nan 0.000 0.512 129 S N -1.134 114.563 115.700 -0.004 0.000 2.419 129 S HA -0.102 4.368 4.470 0.001 0.000 0.233 129 S C 1.598 176.195 174.600 -0.005 0.000 1.016 129 S CA 1.745 59.941 58.200 -0.006 0.000 0.974 129 S CB -0.143 63.052 63.200 -0.008 0.000 0.786 129 S HN 0.563 nan 8.310 nan 0.000 0.492 130 E N 1.444 121.642 120.200 -0.003 0.000 2.478 130 E HA 0.373 4.723 4.350 0.001 0.000 0.194 130 E C 1.576 178.175 176.600 -0.003 0.000 1.045 130 E CA 0.387 56.786 56.400 -0.001 0.000 0.868 130 E CB -0.377 29.324 29.700 0.003 0.000 0.885 130 E HN 0.600 nan 8.360 nan 0.000 0.505 131 G N 1.980 110.778 108.800 -0.003 0.000 2.651 131 G HA2 -0.438 3.522 3.960 0.001 0.000 0.315 131 G HA3 -0.438 3.522 3.960 0.001 0.000 0.315 131 G C 0.733 175.631 174.900 -0.003 0.000 1.258 131 G CA 0.568 45.666 45.100 -0.004 0.000 1.002 131 G HN 0.326 nan 8.290 nan 0.000 0.551 132 N N 0.583 119.280 118.700 -0.005 0.000 2.449 132 N HA 0.188 4.929 4.740 0.001 0.000 0.191 132 N C 0.530 176.039 175.510 -0.002 0.000 1.161 132 N CA 0.571 53.619 53.050 -0.003 0.000 0.863 132 N CB 0.331 38.815 38.487 -0.004 0.000 0.980 132 N HN 0.408 nan 8.380 nan 0.000 0.458 133 V N 1.897 121.811 119.914 -0.001 0.000 2.455 133 V HA 0.061 4.181 4.120 0.001 0.000 0.273 133 V C 0.744 176.843 176.094 0.008 0.000 1.045 133 V CA -0.665 61.636 62.300 0.002 0.000 0.976 133 V CB 0.609 32.433 31.823 0.001 0.000 0.993 133 V HN 0.036 nan 8.190 nan 0.000 0.475 134 K N 4.445 124.851 120.400 0.010 0.000 2.451 134 K HA 0.206 4.526 4.320 0.001 0.000 0.280 134 K C -0.567 176.043 176.600 0.018 0.000 1.020 134 K CA -0.413 55.882 56.287 0.013 0.000 1.008 134 K CB 0.423 32.931 32.500 0.014 0.000 0.917 134 K HN 0.329 nan 8.250 nan 0.000 0.478 135 L N 2.395 123.629 121.223 0.018 0.000 2.395 135 L HA 0.084 4.424 4.340 0.001 0.000 0.269 135 L C 0.149 177.035 176.870 0.028 0.000 1.133 135 L CA -0.077 54.776 54.840 0.022 0.000 0.812 135 L CB 0.920 42.990 42.059 0.019 0.000 1.125 135 L HN 0.693 nan 8.230 nan 0.000 0.452 136 C N 3.311 122.632 119.300 0.036 0.000 2.373 136 C HA 0.514 4.974 4.460 0.001 0.000 0.354 136 C C 0.979 175.995 174.990 0.043 0.000 1.249 136 C CA -0.844 58.200 59.018 0.043 0.000 1.784 136 C CB -1.227 26.547 27.740 0.057 0.000 2.408 136 C HN 0.914 nan 8.230 nan 0.000 0.542 137 S N 5.507 121.230 115.700 0.038 0.000 2.608 137 S HA 0.248 4.718 4.470 0.001 0.000 0.261 137 S C 1.058 175.684 174.600 0.044 0.000 1.314 137 S CA -0.554 57.666 58.200 0.035 0.000 0.992 137 S CB 0.559 63.776 63.200 0.029 0.000 0.935 137 S HN 0.779 nan 8.310 nan 0.000 0.564 138 L N 0.504 121.749 121.223 0.037 0.000 2.131 138 L HA -0.102 4.239 4.340 0.001 0.000 0.210 138 L C 2.608 179.506 176.870 0.047 0.000 1.092 138 L CA 1.423 56.287 54.840 0.040 0.000 0.759 138 L CB -0.660 41.413 42.059 0.024 0.000 0.903 138 L HN 0.706 nan 8.230 nan 0.000 0.435 139 E N 0.044 120.268 120.200 0.039 0.000 2.072 139 E HA -0.196 4.154 4.350 0.001 0.000 0.191 139 E C 2.084 178.715 176.600 0.051 0.000 0.985 139 E CA 1.039 57.462 56.400 0.040 0.000 0.801 139 E CB -0.067 29.651 29.700 0.030 0.000 0.750 139 E HN 0.437 nan 8.360 nan 0.000 0.452 140 E N 0.338 120.569 120.200 0.052 0.000 2.072 140 E HA -0.158 4.193 4.350 0.001 0.000 0.191 140 E C 2.094 178.744 176.600 0.084 0.000 0.985 140 E CA 0.946 57.380 56.400 0.057 0.000 0.801 140 E CB -0.166 29.563 29.700 0.048 0.000 0.750 140 E HN 0.273 nan 8.360 nan 0.000 0.452 141 A N 1.259 124.143 122.820 0.108 0.000 1.902 141 A HA -0.199 4.121 4.320 0.001 0.000 0.217 141 A C 2.114 179.859 177.584 0.270 0.000 1.181 141 A CA 1.162 53.309 52.037 0.182 0.000 0.623 141 A CB -0.237 18.867 19.000 0.174 0.000 0.818 141 A HN 0.097 nan 8.150 nan 0.000 0.443 142 Q N -0.838 119.069 119.800 0.178 0.000 2.172 142 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 142 Q C 2.176 178.277 176.000 0.169 0.000 0.964 142 Q CA 0.846 56.752 55.803 0.172 0.000 0.855 142 Q CB -0.388 28.400 28.738 0.082 0.000 0.918 142 Q HN 0.620 nan 8.270 nan 0.000 0.444 143 R N 0.876 121.447 120.500 0.119 0.000 2.092 143 R HA -0.015 4.325 4.340 0.001 0.000 0.231 143 R C 2.135 178.483 176.300 0.080 0.000 1.119 143 R CA 0.664 56.815 56.100 0.085 0.000 0.970 143 R CB -0.306 30.028 30.300 0.056 0.000 0.864 143 R HN 0.266 nan 8.270 nan 0.000 0.440 144 I N -0.803 119.815 120.570 0.081 0.000 2.226 144 I HA -0.263 3.908 4.170 0.001 0.000 0.245 144 I C 1.628 177.718 176.117 -0.044 0.000 1.100 144 I CA 1.282 62.581 61.300 -0.001 0.000 1.374 144 I CB -0.279 37.702 38.000 -0.033 0.000 1.057 144 I HN 0.206 nan 8.210 nan 0.000 0.413 145 W N 1.138 122.446 121.300 0.012 0.000 2.825 145 W HA -0.043 4.617 4.660 0.000 0.000 0.243 145 W C 2.354 178.875 176.519 0.004 0.000 1.293 145 W CA 0.539 57.889 57.345 0.009 0.000 1.403 145 W CB 0.003 29.469 29.460 0.009 0.000 1.134 145 W HN -0.016 nan 8.180 nan 0.000 0.666 146 K N -0.736 119.770 120.400 0.177 0.000 2.214 146 K HA -0.034 4.286 4.320 0.001 0.000 0.201 146 K C 2.085 178.717 176.600 0.053 0.000 1.049 146 K CA 0.480 56.832 56.287 0.108 0.000 0.978 146 K CB -0.117 32.434 32.500 0.086 0.000 0.842 146 K HN -0.030 nan 8.250 nan 0.000 0.474 147 Q N 1.036 120.852 119.800 0.027 0.000 2.135 147 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 147 Q C 0.024 176.010 176.000 -0.023 0.000 0.981 147 Q CA 1.359 57.161 55.803 -0.002 0.000 0.856 147 Q CB 0.093 28.824 28.738 -0.013 0.000 0.902 147 Q HN 0.111 nan 8.270 nan 0.000 0.425 148 K N -0.256 120.113 120.400 -0.051 0.000 2.545 148 K HA 0.229 4.549 4.320 0.001 0.000 0.252 148 K C 0.139 176.696 176.600 -0.072 0.000 0.948 148 K CA -0.155 56.082 56.287 -0.084 0.000 0.827 148 K CB 2.110 34.523 32.500 -0.144 0.000 1.128 148 K HN -0.148 nan 8.250 nan 0.000 0.429 149 S N 2.085 117.777 115.700 -0.013 0.000 2.365 149 S HA 0.026 4.496 4.470 0.001 0.000 0.194 149 S C 1.093 175.735 174.600 0.070 0.000 1.093 149 S CA 1.094 59.333 58.200 0.064 0.000 1.224 149 S CB -0.014 63.220 63.200 0.056 0.000 0.961 149 S HN 0.675 nan 8.310 nan 0.000 0.412 150 A N 0.404 123.245 122.820 0.035 0.000 2.833 150 A HA 0.438 4.758 4.320 0.001 0.000 0.293 150 A C 0.315 177.862 177.584 -0.061 0.000 1.338 150 A CA -0.313 51.744 52.037 0.033 0.000 0.959 150 A CB -0.243 18.782 19.000 0.041 0.000 1.094 150 A HN 0.640 nan 8.150 nan 0.000 0.569 151 E N 0.044 120.164 120.200 -0.132 0.000 2.995 151 E HA 0.304 4.655 4.350 0.001 0.000 0.203 151 E C -0.969 175.465 176.600 -0.277 0.000 0.980 151 E CA 0.059 56.347 56.400 -0.187 0.000 1.172 151 E CB 0.565 30.183 29.700 -0.137 0.000 1.088 151 E HN 0.593 nan 8.360 nan 0.000 0.463 152 I N 0.753 121.116 120.570 -0.345 0.000 2.569 152 I HA 0.263 4.433 4.170 0.001 0.000 0.296 152 I C -0.464 175.499 176.117 -0.257 0.000 1.028 152 I CA -1.139 59.926 61.300 -0.391 0.000 1.082 152 I CB 1.291 38.849 38.000 -0.737 0.000 1.264 152 I HN -0.025 nan 8.210 nan 0.000 0.429 153 Y N 6.063 126.314 120.300 -0.082 0.000 2.526 153 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 153 Y C -1.635 174.311 175.900 0.077 0.000 1.156 153 Y CA -1.239 56.864 58.100 0.006 0.000 1.419 153 Y CB -0.130 38.337 38.460 0.012 0.000 1.250 153 Y HN 0.300 nan 8.280 nan 0.000 0.540 154 P HA 0.155 nan 4.420 nan 0.000 0.271 154 P C -0.614 176.829 177.300 0.239 0.000 1.216 154 P CA -0.159 63.118 63.100 0.295 0.000 0.771 154 P CB 0.842 32.677 31.700 0.224 0.000 0.864 155 I N -0.443 120.268 120.570 0.235 0.000 2.392 155 I HA 0.457 4.627 4.170 0.001 0.000 0.295 155 I C 0.210 176.389 176.117 0.104 0.000 0.985 155 I CA -1.277 60.117 61.300 0.157 0.000 1.221 155 I CB 1.140 39.233 38.000 0.154 0.000 1.366 155 I HN 0.128 nan 8.210 nan 0.000 0.467 156 M N 3.497 123.137 119.600 0.066 0.000 2.228 156 M HA 0.159 4.639 4.480 0.001 0.000 0.326 156 M C 0.252 176.565 176.300 0.020 0.000 1.122 156 M CA -0.171 55.151 55.300 0.038 0.000 1.161 156 M CB 0.361 32.976 32.600 0.025 0.000 1.437 156 M HN 0.641 nan 8.290 nan 0.000 0.465 157 D N 1.965 122.370 120.400 0.009 0.000 2.531 157 D HA -0.068 4.572 4.640 0.001 0.000 0.239 157 D C 0.664 176.959 176.300 -0.009 0.000 1.144 157 D CA 0.625 54.624 54.000 -0.002 0.000 0.869 157 D CB 0.759 41.555 40.800 -0.007 0.000 1.160 157 D HN 0.521 nan 8.370 nan 0.000 0.484 158 K N 1.957 122.350 120.400 -0.010 0.000 2.152 158 K HA -0.175 4.146 4.320 0.001 0.000 0.206 158 K C 1.837 178.423 176.600 -0.023 0.000 1.048 158 K CA 1.408 57.684 56.287 -0.020 0.000 0.933 158 K CB 0.067 32.558 32.500 -0.015 0.000 0.721 158 K HN 0.471 nan 8.250 nan 0.000 0.447 159 S N -0.481 115.209 115.700 -0.017 0.000 2.428 159 S HA -0.089 4.381 4.470 0.001 0.000 0.230 159 S C 1.782 176.372 174.600 -0.018 0.000 1.014 159 S CA 1.301 59.491 58.200 -0.017 0.000 0.957 159 S CB 0.029 63.220 63.200 -0.014 0.000 0.784 159 S HN 0.368 nan 8.310 nan 0.000 0.499 160 S N 0.949 116.638 115.700 -0.018 0.000 2.559 160 S HA 0.252 4.722 4.470 0.001 0.000 0.226 160 S C 0.633 175.220 174.600 -0.021 0.000 1.030 160 S CA -0.845 57.344 58.200 -0.017 0.000 0.956 160 S CB -0.325 62.868 63.200 -0.013 0.000 0.900 160 S HN 0.729 nan 8.310 nan 0.000 0.510 161 R N 1.871 122.356 120.500 -0.025 0.000 2.641 161 R HA 0.441 4.781 4.340 0.001 0.000 0.269 161 R C -0.655 175.619 176.300 -0.043 0.000 1.074 161 R CA 0.366 56.447 56.100 -0.031 0.000 1.133 161 R CB -0.177 30.102 30.300 -0.035 0.000 1.029 161 R HN 0.155 nan 8.270 nan 0.000 0.488 162 T N 0.144 114.673 114.554 -0.042 0.000 3.410 162 T HA 0.312 4.662 4.350 0.001 0.000 0.328 162 T C -0.175 174.499 174.700 -0.043 0.000 1.567 162 T CA -0.948 61.123 62.100 -0.049 0.000 1.626 162 T CB 0.177 69.013 68.868 -0.053 0.000 0.939 162 T HN 0.552 nan 8.240 nan 0.000 0.656 163 R N 1.385 121.848 120.500 -0.062 0.000 2.442 163 R HA 0.503 4.843 4.340 0.001 0.000 0.291 163 R C -0.722 175.657 176.300 0.131 0.000 1.069 163 R CA -0.611 55.477 56.100 -0.020 0.000 1.022 163 R CB 0.475 30.543 30.300 -0.386 0.000 0.976 163 R HN 0.311 nan 8.270 nan 0.000 0.443 164 L N 1.847 123.246 121.223 0.294 0.000 2.342 164 L HA 0.671 5.011 4.340 0.001 0.000 0.271 164 L C -0.350 176.890 176.870 0.617 0.000 1.008 164 L CA -0.368 54.684 54.840 0.353 0.000 0.818 164 L CB 1.928 44.029 42.059 0.070 0.000 1.296 164 L HN 0.797 nan 8.230 nan 0.000 0.427 165 A N 2.442 125.549 122.820 0.478 0.000 2.515 165 A HA 0.878 5.198 4.320 0.001 0.000 0.296 165 A C -1.918 175.656 177.584 -0.017 0.000 1.094 165 A CA -0.480 51.709 52.037 0.252 0.000 0.718 165 A CB 1.777 20.801 19.000 0.041 0.000 1.307 165 A HN 0.561 nan 8.150 nan 0.000 0.408 166 L N 1.374 122.355 121.223 -0.402 0.000 2.385 166 L HA 0.782 5.122 4.340 0.001 0.000 0.273 166 L C -1.426 175.167 176.870 -0.462 0.000 0.990 166 L CA -0.281 54.203 54.840 -0.593 0.000 0.821 166 L CB 1.398 42.718 42.059 -1.231 0.000 1.279 166 L HN 0.592 nan 8.230 nan 0.000 0.412 167 I N 6.237 126.599 120.570 -0.346 0.000 2.418 167 I HA 0.426 4.596 4.170 0.001 0.000 0.287 167 I C -0.786 175.150 176.117 -0.302 0.000 1.008 167 I CA -0.402 60.711 61.300 -0.312 0.000 1.104 167 I CB 1.742 39.631 38.000 -0.185 0.000 1.264 167 I HN 0.497 nan 8.210 nan 0.000 0.438 168 I N 6.077 126.420 120.570 -0.379 0.000 2.355 168 I HA 0.325 4.495 4.170 0.001 0.000 0.288 168 I C -0.594 175.457 176.117 -0.111 0.000 0.999 168 I CA -0.427 60.734 61.300 -0.232 0.000 1.163 168 I CB 1.712 39.575 38.000 -0.230 0.000 1.316 168 I HN 0.544 nan 8.210 nan 0.000 0.454 169 C N 6.462 125.721 119.300 -0.068 0.000 2.364 169 C HA 0.451 4.911 4.460 0.001 0.000 0.324 169 C C -0.410 174.557 174.990 -0.038 0.000 1.234 169 C CA -0.607 58.397 59.018 -0.023 0.000 1.417 169 C CB 0.269 27.992 27.740 -0.028 0.000 2.101 169 C HN 0.802 nan 8.230 nan 0.000 0.466 170 N N 3.810 122.506 118.700 -0.008 0.000 2.437 170 N HA 0.231 4.971 4.740 0.001 0.000 0.259 170 N C 0.471 175.905 175.510 -0.128 0.000 0.983 170 N CA -0.141 52.803 53.050 -0.178 0.000 0.937 170 N CB 1.427 39.796 38.487 -0.197 0.000 1.122 170 N HN 0.881 nan 8.380 nan 0.000 0.499 171 E N 2.129 122.199 120.200 -0.216 0.000 2.306 171 E HA 0.039 4.390 4.350 0.001 0.000 0.201 171 E C -0.550 176.034 176.600 -0.025 0.000 0.874 171 E CA 0.404 56.803 56.400 -0.002 0.000 0.972 171 E CB 0.533 30.237 29.700 0.007 0.000 0.957 171 E HN 0.462 nan 8.360 nan 0.000 0.492 172 E N 0.235 120.280 120.200 -0.259 0.000 2.133 172 E HA 0.363 4.713 4.350 0.001 0.000 0.274 172 E C -1.394 175.003 176.600 -0.339 0.000 0.930 172 E CA -0.278 56.038 56.400 -0.141 0.000 0.770 172 E CB 1.236 30.886 29.700 -0.084 0.000 1.104 172 E HN 0.050 nan 8.360 nan 0.000 0.403 173 F N 0.930 120.886 119.950 0.010 0.000 2.579 173 F HA 0.297 4.825 4.527 0.000 0.000 0.324 173 F C 1.104 176.904 175.800 -0.000 0.000 1.058 173 F CA -0.852 57.154 58.000 0.009 0.000 0.944 173 F CB 1.532 40.534 39.000 0.003 0.000 1.245 173 F HN 0.322 nan 8.300 nan 0.000 0.477 174 D N 0.065 120.579 120.400 0.190 0.000 2.084 174 D HA -0.101 4.539 4.640 0.001 0.000 0.196 174 D C 1.608 177.956 176.300 0.080 0.000 0.985 174 D CA 1.705 55.765 54.000 0.100 0.000 0.826 174 D CB -0.067 40.775 40.800 0.071 0.000 0.978 174 D HN 0.363 nan 8.370 nan 0.000 0.456 175 S N -0.576 115.170 115.700 0.077 0.000 2.524 175 S HA 0.220 4.690 4.470 0.001 0.000 0.222 175 S C 1.002 175.579 174.600 -0.038 0.000 1.040 175 S CA -0.401 57.803 58.200 0.006 0.000 0.915 175 S CB 0.919 64.100 63.200 -0.032 0.000 0.831 175 S HN 0.255 nan 8.310 nan 0.000 0.492 176 I N 0.193 120.724 120.570 -0.065 0.000 2.607 176 I HA 0.579 4.749 4.170 0.001 0.000 0.305 176 I C -3.074 172.955 176.117 -0.147 0.000 0.995 176 I CA -3.058 58.108 61.300 -0.224 0.000 1.148 176 I CB 0.533 38.204 38.000 -0.548 0.000 1.323 176 I HN -0.261 nan 8.210 nan 0.000 0.461 177 P HA -0.000 nan 4.420 nan 0.000 0.265 177 P C -0.522 176.803 177.300 0.041 0.000 1.187 177 P CA -0.069 63.009 63.100 -0.036 0.000 0.766 177 P CB 0.401 32.077 31.700 -0.040 0.000 0.820 178 R N 3.239 123.804 120.500 0.108 0.000 2.570 178 R HA 0.022 4.363 4.340 0.001 0.000 0.277 178 R C 0.143 176.534 176.300 0.151 0.000 1.039 178 R CA 0.104 56.308 56.100 0.174 0.000 1.065 178 R CB 0.263 30.630 30.300 0.110 0.000 0.964 178 R HN 0.420 nan 8.270 nan 0.000 0.428 179 R N 2.923 123.551 120.500 0.214 0.000 3.701 179 R HA 0.087 4.427 4.340 0.001 0.000 0.210 179 R C -0.345 176.018 176.300 0.104 0.000 1.598 179 R CA -0.104 56.096 56.100 0.167 0.000 1.427 179 R CB 0.357 30.802 30.300 0.240 0.000 1.339 179 R HN 0.545 nan 8.270 nan 0.000 0.720 180 T N 0.645 115.244 114.554 0.076 0.000 2.908 180 T HA 0.119 4.470 4.350 0.001 0.000 0.301 180 T C 1.452 176.178 174.700 0.044 0.000 1.019 180 T CA 1.225 63.356 62.100 0.051 0.000 1.152 180 T CB 0.992 69.885 68.868 0.040 0.000 0.966 180 T HN 0.850 nan 8.240 nan 0.000 0.540 181 G N 1.960 110.780 108.800 0.034 0.000 2.195 181 G HA2 -0.208 3.752 3.960 0.001 0.000 0.224 181 G HA3 -0.208 3.752 3.960 0.001 0.000 0.224 181 G C 1.147 176.063 174.900 0.027 0.000 0.990 181 G CA 0.181 45.297 45.100 0.027 0.000 0.639 181 G HN 1.022 nan 8.290 nan 0.000 0.514 182 A N 0.191 123.033 122.820 0.037 0.000 2.019 182 A HA 0.174 4.494 4.320 0.001 0.000 0.219 182 A C 1.914 179.507 177.584 0.015 0.000 1.164 182 A CA 2.389 54.447 52.037 0.035 0.000 0.644 182 A CB -0.295 18.737 19.000 0.052 0.000 0.805 182 A HN 0.567 nan 8.150 nan 0.000 0.449 183 E N -0.257 119.950 120.200 0.011 0.000 2.150 183 E HA -0.088 4.262 4.350 0.001 0.000 0.193 183 E C 1.868 178.467 176.600 -0.002 0.000 0.985 183 E CA 1.161 57.561 56.400 0.001 0.000 0.814 183 E CB -0.283 29.417 29.700 0.000 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.466 184 V N 1.264 121.180 119.914 0.003 0.000 2.343 184 V HA -0.245 3.875 4.120 0.001 0.000 0.247 184 V C 1.624 177.716 176.094 -0.004 0.000 1.051 184 V CA 2.022 64.322 62.300 -0.000 0.000 1.036 184 V CB -0.539 31.286 31.823 0.004 0.000 0.654 184 V HN 0.247 nan 8.190 nan 0.000 0.451 185 D N 0.247 120.647 120.400 -0.001 0.000 2.097 185 D HA -0.125 4.515 4.640 0.001 0.000 0.195 185 D C 2.103 178.393 176.300 -0.017 0.000 0.989 185 D CA 1.436 55.434 54.000 -0.005 0.000 0.827 185 D CB -0.206 40.597 40.800 0.005 0.000 0.966 185 D HN 0.407 nan 8.370 nan 0.000 0.456 186 I N 0.925 121.484 120.570 -0.018 0.000 2.142 186 I HA -0.251 3.919 4.170 0.001 0.000 0.240 186 I C 2.385 178.483 176.117 -0.031 0.000 1.078 186 I CA 1.134 62.416 61.300 -0.030 0.000 1.343 186 I CB -0.518 37.465 38.000 -0.029 0.000 1.046 186 I HN -0.026 nan 8.210 nan 0.000 0.405 187 T N 0.603 115.143 114.554 -0.023 0.000 2.652 187 T HA -0.169 4.181 4.350 0.001 0.000 0.267 187 T C 1.926 176.611 174.700 -0.025 0.000 1.039 187 T CA 1.720 63.807 62.100 -0.022 0.000 1.153 187 T CB -0.899 67.960 68.868 -0.015 0.000 0.863 187 T HN 0.599 nan 8.240 nan 0.000 0.428 188 G N 1.460 110.246 108.800 -0.024 0.000 2.446 188 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 188 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 188 G C 1.543 176.418 174.900 -0.041 0.000 1.168 188 G CA 0.807 45.891 45.100 -0.027 0.000 0.771 188 G HN 0.288 nan 8.290 nan 0.000 0.551 189 M N 0.679 120.251 119.600 -0.048 0.000 2.200 189 M HA 0.000 4.481 4.480 0.001 0.000 0.265 189 M C 2.705 178.955 176.300 -0.084 0.000 1.066 189 M CA 1.205 56.462 55.300 -0.071 0.000 1.127 189 M CB -1.487 31.071 32.600 -0.070 0.000 1.379 189 M HN 0.154 nan 8.290 nan 0.000 0.420 190 T N 1.042 115.558 114.554 -0.064 0.000 2.674 190 T HA -0.120 4.230 4.350 0.001 0.000 0.265 190 T C 1.920 176.592 174.700 -0.045 0.000 1.039 190 T CA 1.258 63.325 62.100 -0.055 0.000 1.150 190 T CB -0.047 68.796 68.868 -0.041 0.000 0.864 190 T HN 0.199 nan 8.240 nan 0.000 0.427 191 M N 0.622 120.199 119.600 -0.039 0.000 2.175 191 M HA 0.073 4.553 4.480 0.001 0.000 0.264 191 M C 2.347 178.624 176.300 -0.038 0.000 1.063 191 M CA 1.035 56.317 55.300 -0.030 0.000 1.119 191 M CB -1.521 31.064 32.600 -0.024 0.000 1.377 191 M HN 0.211 nan 8.290 nan 0.000 0.415 192 L N 0.777 121.965 121.223 -0.058 0.000 2.012 192 L HA -0.148 4.192 4.340 0.001 0.000 0.210 192 L C 2.202 179.011 176.870 -0.102 0.000 1.073 192 L CA 1.753 56.546 54.840 -0.077 0.000 0.748 192 L CB -0.766 41.235 42.059 -0.097 0.000 0.891 192 L HN 0.216 nan 8.230 nan 0.000 0.431 193 L N -1.010 120.131 121.223 -0.137 0.000 2.083 193 L HA -0.218 4.122 4.340 0.001 0.000 0.209 193 L C 2.677 179.572 176.870 0.043 0.000 1.083 193 L CA 1.290 56.040 54.840 -0.150 0.000 0.752 193 L CB -0.653 41.270 42.059 -0.227 0.000 0.899 193 L HN 0.418 nan 8.230 nan 0.000 0.433 194 Q N -0.136 119.674 119.800 0.017 0.000 2.084 194 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 194 Q C 2.006 178.018 176.000 0.019 0.000 0.978 194 Q CA 1.347 57.169 55.803 0.032 0.000 0.844 194 Q CB -0.179 28.564 28.738 0.009 0.000 0.898 194 Q HN 0.533 nan 8.270 nan 0.000 0.426 195 N N 0.761 119.462 118.700 0.002 0.000 2.205 195 N HA -0.135 4.605 4.740 0.001 0.000 0.186 195 N C 1.550 177.066 175.510 0.010 0.000 1.015 195 N CA 1.047 54.096 53.050 -0.001 0.000 0.862 195 N CB -0.127 38.353 38.487 -0.011 0.000 0.986 195 N HN 0.261 nan 8.380 nan 0.000 0.429 196 L N -0.662 120.583 121.223 0.037 0.000 2.599 196 L HA 0.173 4.514 4.340 0.001 0.000 0.230 196 L C 1.168 178.050 176.870 0.020 0.000 1.141 196 L CA 0.273 55.161 54.840 0.080 0.000 0.877 196 L CB -0.125 42.009 42.059 0.125 0.000 1.009 196 L HN 0.233 nan 8.230 nan 0.000 0.447 197 G N -1.459 107.321 108.800 -0.034 0.000 2.163 197 G HA2 -0.266 3.694 3.960 0.001 0.000 0.213 197 G HA3 -0.266 3.694 3.960 0.001 0.000 0.213 197 G C -0.187 174.535 174.900 -0.295 0.000 0.991 197 G CA -0.649 44.341 45.100 -0.183 0.000 0.653 197 G HN 0.209 nan 8.290 nan 0.000 0.518 198 Y N 1.067 121.361 120.300 -0.010 0.000 2.323 198 Y HA 0.662 5.213 4.550 0.000 0.000 0.331 198 Y C 0.879 176.785 175.900 0.010 0.000 1.092 198 Y CA -0.288 57.822 58.100 0.018 0.000 1.150 198 Y CB 1.943 40.416 38.460 0.021 0.000 1.200 198 Y HN 0.095 nan 8.280 nan 0.000 0.472 199 S N 2.739 118.532 115.700 0.155 0.000 2.439 199 S HA 0.467 4.937 4.470 0.001 0.000 0.282 199 S C -0.838 173.842 174.600 0.135 0.000 1.170 199 S CA -0.629 57.632 58.200 0.102 0.000 1.054 199 S CB -0.244 62.991 63.200 0.058 0.000 0.956 199 S HN 0.438 nan 8.310 nan 0.000 0.490 200 V N 5.846 125.811 119.914 0.085 0.000 2.370 200 V HA 0.378 4.498 4.120 0.001 0.000 0.283 200 V C -0.377 175.735 176.094 0.029 0.000 1.023 200 V CA -0.949 61.384 62.300 0.055 0.000 0.857 200 V CB 1.594 33.422 31.823 0.008 0.000 0.985 200 V HN 0.753 nan 8.190 nan 0.000 0.443 201 D N 3.509 123.924 120.400 0.026 0.000 2.249 201 D HA 0.463 5.103 4.640 0.001 0.000 0.246 201 D C -0.442 175.819 176.300 -0.066 0.000 1.114 201 D CA -0.026 53.974 54.000 0.000 0.000 0.854 201 D CB 2.167 42.993 40.800 0.043 0.000 1.132 201 D HN 0.266 nan 8.370 nan 0.000 0.461 202 V N 4.012 123.893 119.914 -0.056 0.000 2.384 202 V HA 0.317 4.438 4.120 0.001 0.000 0.287 202 V C 0.105 176.157 176.094 -0.070 0.000 1.020 202 V CA -0.699 61.555 62.300 -0.077 0.000 0.850 202 V CB 1.523 33.310 31.823 -0.060 0.000 0.987 202 V HN 0.260 nan 8.190 nan 0.000 0.436 203 K N 4.284 124.629 120.400 -0.091 0.000 2.324 203 K HA 0.650 4.970 4.320 0.001 0.000 0.253 203 K C -0.884 175.671 176.600 -0.074 0.000 0.932 203 K CA -0.694 55.550 56.287 -0.072 0.000 0.799 203 K CB 2.817 35.274 32.500 -0.072 0.000 1.154 203 K HN 0.550 nan 8.250 nan 0.000 0.425 204 K N 1.786 122.148 120.400 -0.063 0.000 2.316 204 K HA 0.329 4.650 4.320 0.001 0.000 0.251 204 K C -0.665 175.882 176.600 -0.088 0.000 0.934 204 K CA -0.859 55.383 56.287 -0.074 0.000 0.802 204 K CB 1.358 33.817 32.500 -0.068 0.000 1.171 204 K HN 0.540 nan 8.250 nan 0.000 0.426 205 N N 1.753 120.375 118.700 -0.132 0.000 2.648 205 N HA -0.192 4.549 4.740 0.001 0.000 0.265 205 N C -1.208 174.230 175.510 -0.120 0.000 1.100 205 N CA 0.807 53.745 53.050 -0.187 0.000 0.715 205 N CB -1.152 37.224 38.487 -0.185 0.000 0.881 205 N HN 0.489 nan 8.380 nan 0.000 0.548 206 L N 0.121 121.293 121.223 -0.085 0.000 2.346 206 L HA 0.494 4.834 4.340 0.001 0.000 0.274 206 L C 1.341 178.212 176.870 0.003 0.000 1.007 206 L CA -0.929 53.895 54.840 -0.027 0.000 0.818 206 L CB 1.828 43.887 42.059 0.000 0.000 1.284 206 L HN 0.267 nan 8.230 nan 0.000 0.424 207 T N -1.248 113.319 114.554 0.021 0.000 2.813 207 T HA 0.257 4.607 4.350 0.001 0.000 0.297 207 T C 1.268 176.006 174.700 0.063 0.000 1.036 207 T CA -0.006 62.124 62.100 0.051 0.000 1.044 207 T CB 1.417 70.312 68.868 0.045 0.000 0.993 207 T HN 0.677 nan 8.240 nan 0.000 0.535 208 A N 1.120 123.986 122.820 0.076 0.000 1.948 208 A HA -0.084 4.236 4.320 0.001 0.000 0.220 208 A C 2.708 180.328 177.584 0.059 0.000 1.177 208 A CA 2.270 54.349 52.037 0.069 0.000 0.636 208 A CB -1.500 17.538 19.000 0.064 0.000 0.815 208 A HN 0.915 nan 8.150 nan 0.000 0.449 209 S N -0.484 115.247 115.700 0.052 0.000 2.359 209 S HA -0.199 4.271 4.470 0.001 0.000 0.224 209 S C 1.716 176.342 174.600 0.044 0.000 1.035 209 S CA 1.766 59.992 58.200 0.044 0.000 1.018 209 S CB -0.504 62.718 63.200 0.036 0.000 0.876 209 S HN 0.592 nan 8.310 nan 0.000 0.448 210 D N 0.848 121.273 120.400 0.041 0.000 2.117 210 D HA -0.045 4.596 4.640 0.001 0.000 0.198 210 D C 2.016 178.346 176.300 0.050 0.000 0.982 210 D CA 1.041 55.063 54.000 0.037 0.000 0.828 210 D CB -0.338 40.477 40.800 0.024 0.000 0.967 210 D HN 0.456 nan 8.370 nan 0.000 0.464 211 M N 0.205 119.845 119.600 0.068 0.000 2.080 211 M HA -0.152 4.328 4.480 0.001 0.000 0.260 211 M C 2.227 178.594 176.300 0.113 0.000 1.068 211 M CA 1.332 56.695 55.300 0.104 0.000 1.109 211 M CB -0.462 32.225 32.600 0.144 0.000 1.342 211 M HN -0.042 nan 8.290 nan 0.000 0.405 212 T N 0.134 114.742 114.554 0.090 0.000 2.684 212 T HA -0.141 4.209 4.350 0.001 0.000 0.267 212 T C 1.751 176.500 174.700 0.083 0.000 1.036 212 T CA 2.016 64.167 62.100 0.085 0.000 1.148 212 T CB -0.456 68.449 68.868 0.063 0.000 0.863 212 T HN 0.432 nan 8.240 nan 0.000 0.436 213 T N 1.421 116.013 114.554 0.064 0.000 2.720 213 T HA -0.115 4.235 4.350 0.001 0.000 0.268 213 T C 1.988 176.729 174.700 0.069 0.000 1.037 213 T CA 1.406 63.538 62.100 0.053 0.000 1.144 213 T CB -0.276 68.613 68.868 0.034 0.000 0.864 213 T HN 0.299 nan 8.240 nan 0.000 0.444 214 E N 0.544 120.788 120.200 0.074 0.000 2.106 214 E HA -0.025 4.325 4.350 0.001 0.000 0.192 214 E C 1.914 178.597 176.600 0.138 0.000 0.984 214 E CA 0.482 56.932 56.400 0.083 0.000 0.806 214 E CB -0.458 29.268 29.700 0.045 0.000 0.750 214 E HN 0.195 nan 8.360 nan 0.000 0.458 215 L N 1.060 122.371 121.223 0.146 0.000 2.056 215 L HA -0.110 4.230 4.340 0.001 0.000 0.207 215 L C 1.861 178.878 176.870 0.246 0.000 1.078 215 L CA 1.781 56.743 54.840 0.203 0.000 0.749 215 L CB -0.488 41.688 42.059 0.195 0.000 0.901 215 L HN 0.179 nan 8.230 nan 0.000 0.433 216 E N -0.966 119.347 120.200 0.188 0.000 2.077 216 E HA -0.215 4.135 4.350 0.001 0.000 0.193 216 E C 2.163 178.912 176.600 0.248 0.000 0.989 216 E CA 1.107 57.630 56.400 0.206 0.000 0.800 216 E CB -0.218 29.549 29.700 0.110 0.000 0.746 216 E HN 0.565 nan 8.360 nan 0.000 0.452 217 A N 1.030 123.949 122.820 0.165 0.000 1.902 217 A HA -0.197 4.123 4.320 0.001 0.000 0.217 217 A C 1.966 179.697 177.584 0.245 0.000 1.181 217 A CA 1.104 53.231 52.037 0.150 0.000 0.623 217 A CB -0.707 18.356 19.000 0.105 0.000 0.818 217 A HN 0.306 nan 8.150 nan 0.000 0.443 218 F N 0.966 120.997 119.950 0.135 0.000 2.134 218 F HA -0.055 4.472 4.527 0.000 0.000 0.299 218 F C 2.507 178.469 175.800 0.270 0.000 1.097 218 F CA 1.082 59.184 58.000 0.170 0.000 1.264 218 F CB -0.432 38.648 39.000 0.134 0.000 1.001 218 F HN 0.238 nan 8.300 nan 0.000 0.479 219 A N -1.117 121.861 122.820 0.263 0.000 2.019 219 A HA -0.226 4.094 4.320 0.001 0.000 0.219 219 A C 1.500 179.102 177.584 0.030 0.000 1.164 219 A CA 1.889 53.980 52.037 0.090 0.000 0.644 219 A CB -1.156 17.909 19.000 0.110 0.000 0.805 219 A HN 0.603 nan 8.150 nan 0.000 0.449 220 H N -0.708 118.392 119.070 0.048 0.000 2.539 220 H HA 0.177 4.733 4.556 0.000 0.000 0.269 220 H C 0.282 175.608 175.328 -0.004 0.000 0.980 220 H CA -0.105 55.959 56.048 0.028 0.000 1.152 220 H CB 0.189 29.968 29.762 0.028 0.000 1.407 220 H HN 0.170 nan 8.280 nan 0.000 0.564 221 R N 2.018 122.536 120.500 0.030 0.000 2.449 221 R HA -0.000 4.340 4.340 0.001 0.000 0.296 221 R C -1.656 174.562 176.300 -0.137 0.000 1.047 221 R CA -1.256 54.768 56.100 -0.126 0.000 1.018 221 R CB 0.189 30.253 30.300 -0.393 0.000 0.962 221 R HN 0.290 nan 8.270 nan 0.000 0.428 222 P HA -0.087 nan 4.420 nan 0.000 0.223 222 P C 0.240 177.480 177.300 -0.100 0.000 1.151 222 P CA 0.944 64.004 63.100 -0.066 0.000 0.787 222 P CB 0.416 32.092 31.700 -0.041 0.000 0.788 223 E N -0.919 119.171 120.200 -0.185 0.000 2.204 223 E HA -0.191 4.159 4.350 0.001 0.000 0.195 223 E C 2.020 178.520 176.600 -0.166 0.000 0.990 223 E CA 0.875 57.163 56.400 -0.186 0.000 0.821 223 E CB -0.734 28.831 29.700 -0.226 0.000 0.750 223 E HN 0.435 nan 8.360 nan 0.000 0.477 224 H N 0.104 119.107 119.070 -0.111 0.000 2.422 224 H HA -0.059 4.497 4.556 0.001 0.000 0.298 224 H C 2.070 177.360 175.328 -0.063 0.000 1.098 224 H CA 1.238 57.224 56.048 -0.104 0.000 1.315 224 H CB 0.010 29.677 29.762 -0.158 0.000 1.382 224 H HN -0.026 nan 8.280 nan 0.000 0.523 225 K N 0.459 120.890 120.400 0.051 0.000 2.147 225 K HA -0.062 4.259 4.320 0.001 0.000 0.205 225 K C 1.792 178.402 176.600 0.016 0.000 1.049 225 K CA 1.378 57.679 56.287 0.023 0.000 0.936 225 K CB -0.593 31.909 32.500 0.004 0.000 0.722 225 K HN 0.694 nan 8.250 nan 0.000 0.446 226 T N -1.972 112.585 114.554 0.005 0.000 3.258 226 T HA 0.341 4.691 4.350 0.001 0.000 0.263 226 T C 0.162 174.865 174.700 0.005 0.000 0.983 226 T CA -0.338 61.763 62.100 0.001 0.000 0.907 226 T CB 0.322 69.183 68.868 -0.012 0.000 1.096 226 T HN 0.093 nan 8.240 nan 0.000 0.556 227 S N 1.121 116.839 115.700 0.030 0.000 2.638 227 S HA 0.514 4.984 4.470 0.001 0.000 0.302 227 S C -0.271 174.364 174.600 0.059 0.000 1.096 227 S CA -0.623 57.605 58.200 0.047 0.000 0.953 227 S CB 1.512 64.773 63.200 0.101 0.000 1.107 227 S HN 0.429 nan 8.310 nan 0.000 0.503 228 D N 0.283 120.721 120.400 0.063 0.000 2.433 228 D HA 0.264 4.904 4.640 0.001 0.000 0.211 228 D C 0.164 176.500 176.300 0.060 0.000 1.114 228 D CA 0.076 54.115 54.000 0.065 0.000 0.837 228 D CB 0.081 40.924 40.800 0.072 0.000 0.984 228 D HN 0.496 nan 8.370 nan 0.000 0.505 229 S N -2.531 113.235 115.700 0.110 0.000 2.645 229 S HA 0.569 5.039 4.470 0.001 0.000 0.268 229 S C -1.006 173.755 174.600 0.269 0.000 1.110 229 S CA -0.845 57.424 58.200 0.116 0.000 0.823 229 S CB 1.807 65.108 63.200 0.169 0.000 1.091 229 S HN 0.034 nan 8.310 nan 0.000 0.466 230 T N 0.166 114.800 114.554 0.132 0.000 2.868 230 T HA 0.726 5.076 4.350 0.001 0.000 0.306 230 T C -2.190 172.448 174.700 -0.104 0.000 1.224 230 T CA -0.464 61.760 62.100 0.207 0.000 1.012 230 T CB 0.938 69.957 68.868 0.252 0.000 1.221 230 T HN 0.511 nan 8.240 nan 0.000 0.499 231 F N 2.822 122.657 119.950 -0.191 0.000 2.507 231 F HA 0.696 5.224 4.527 0.001 0.000 0.325 231 F C -0.593 175.078 175.800 -0.215 0.000 1.116 231 F CA -0.965 56.879 58.000 -0.261 0.000 0.930 231 F CB 1.795 40.530 39.000 -0.443 0.000 1.146 231 F HN 0.199 nan 8.300 nan 0.000 0.447 232 L N 4.635 125.816 121.223 -0.070 0.000 2.362 232 L HA 0.668 5.008 4.340 0.001 0.000 0.275 232 L C -0.836 175.924 176.870 -0.182 0.000 0.998 232 L CA -0.840 53.865 54.840 -0.225 0.000 0.820 232 L CB 1.620 43.594 42.059 -0.142 0.000 1.270 232 L HN 0.261 nan 8.230 nan 0.000 0.415 233 V N 3.520 123.208 119.914 -0.377 0.000 2.531 233 V HA 0.528 4.648 4.120 0.001 0.000 0.301 233 V C -0.741 175.105 176.094 -0.415 0.000 1.034 233 V CA -0.516 61.653 62.300 -0.218 0.000 0.865 233 V CB 1.923 33.667 31.823 -0.132 0.000 0.995 233 V HN 0.418 nan 8.190 nan 0.000 0.424 234 F N 4.445 124.371 119.950 -0.039 0.000 2.507 234 F HA 0.768 5.295 4.527 0.000 0.000 0.325 234 F C 0.102 175.899 175.800 -0.005 0.000 1.116 234 F CA -0.651 57.334 58.000 -0.026 0.000 0.930 234 F CB 2.029 41.017 39.000 -0.019 0.000 1.146 234 F HN 0.236 nan 8.300 nan 0.000 0.447 235 M N 3.418 123.113 119.600 0.158 0.000 2.165 235 M HA 0.534 5.014 4.480 0.001 0.000 0.283 235 M C -0.655 175.738 176.300 0.154 0.000 0.978 235 M CA -0.258 55.114 55.300 0.119 0.000 0.948 235 M CB 2.241 34.878 32.600 0.063 0.000 1.599 235 M HN 0.632 nan 8.290 nan 0.000 0.450 236 S N 0.250 116.052 115.700 0.171 0.000 2.655 236 S HA 0.380 4.850 4.470 0.001 0.000 0.266 236 S C -1.705 173.005 174.600 0.184 0.000 1.149 236 S CA -0.715 57.648 58.200 0.272 0.000 0.818 236 S CB 1.178 64.556 63.200 0.297 0.000 1.130 236 S HN 0.843 nan 8.310 nan 0.000 0.476 237 H N -0.296 118.810 119.070 0.059 0.000 2.771 237 H HA 0.538 5.095 4.556 0.000 0.000 0.364 237 H C 0.344 175.620 175.328 -0.086 0.000 1.133 237 H CA 1.756 57.732 56.048 -0.121 0.000 1.423 237 H CB 0.648 30.178 29.762 -0.387 0.000 1.425 237 H HN 0.795 nan 8.280 nan 0.000 0.606 238 G N 3.164 111.711 108.800 -0.422 0.000 2.690 238 G HA2 0.504 4.464 3.960 0.001 0.000 0.291 238 G HA3 0.504 4.464 3.960 0.001 0.000 0.291 238 G C -1.190 173.546 174.900 -0.273 0.000 1.403 238 G CA -0.468 44.487 45.100 -0.242 0.000 0.864 238 G HN 0.848 nan 8.290 nan 0.000 0.480 239 I N -2.311 118.165 120.570 -0.156 0.000 3.294 239 I HA 0.719 4.890 4.170 0.001 0.000 0.311 239 I C 1.462 177.533 176.117 -0.077 0.000 1.111 239 I CA -1.307 59.934 61.300 -0.097 0.000 0.976 239 I CB 1.973 39.947 38.000 -0.043 0.000 1.260 239 I HN 0.505 nan 8.210 nan 0.000 0.474 240 R N 1.210 121.680 120.500 -0.049 0.000 2.103 240 R HA -0.165 4.175 4.340 0.001 0.000 0.242 240 R C 1.607 177.881 176.300 -0.044 0.000 1.142 240 R CA 2.267 58.341 56.100 -0.043 0.000 0.960 240 R CB -0.609 29.674 30.300 -0.029 0.000 0.858 240 R HN 0.784 nan 8.270 nan 0.000 0.439 241 E N -1.031 119.146 120.200 -0.038 0.000 2.106 241 E HA 0.139 4.489 4.350 0.001 0.000 0.192 241 E C 0.824 177.393 176.600 -0.051 0.000 0.984 241 E CA 1.307 57.685 56.400 -0.036 0.000 0.806 241 E CB 0.004 29.693 29.700 -0.018 0.000 0.750 241 E HN 0.551 nan 8.360 nan 0.000 0.458 242 G N -1.205 107.554 108.800 -0.069 0.000 2.455 242 G HA2 0.208 4.168 3.960 0.001 0.000 0.223 242 G HA3 0.208 4.168 3.960 0.001 0.000 0.223 242 G C -1.385 173.457 174.900 -0.096 0.000 1.226 242 G CA -0.796 44.255 45.100 -0.081 0.000 0.948 242 G HN -0.005 nan 8.290 nan 0.000 0.478 243 I N 0.848 121.365 120.570 -0.088 0.000 2.353 243 I HA 0.375 4.546 4.170 0.001 0.000 0.293 243 I C 0.160 176.257 176.117 -0.034 0.000 0.992 243 I CA -0.639 60.628 61.300 -0.055 0.000 1.268 243 I CB 1.517 39.486 38.000 -0.052 0.000 1.387 243 I HN 0.429 nan 8.210 nan 0.000 0.478 244 C N 5.255 124.553 119.300 -0.004 0.000 2.514 244 C HA 0.477 4.938 4.460 0.001 0.000 0.392 244 C C 1.194 176.315 174.990 0.219 0.000 1.294 244 C CA -0.596 58.432 59.018 0.016 0.000 1.957 244 C CB -0.302 27.429 27.740 -0.015 0.000 2.541 244 C HN 0.936 nan 8.230 nan 0.000 0.569 245 G N 2.160 111.080 108.800 0.200 0.000 2.599 245 G HA2 0.320 4.280 3.960 0.001 0.000 0.264 245 G HA3 0.320 4.280 3.960 0.001 0.000 0.264 245 G C 0.844 175.927 174.900 0.305 0.000 1.200 245 G CA -0.482 44.743 45.100 0.207 0.000 0.896 245 G HN 0.936 nan 8.290 nan 0.000 0.536 246 K N -0.509 119.967 120.400 0.127 0.000 2.211 246 K HA -0.066 4.254 4.320 0.001 0.000 0.204 246 K C 1.602 178.335 176.600 0.222 0.000 1.047 246 K CA 1.406 57.719 56.287 0.043 0.000 0.935 246 K CB 0.023 32.436 32.500 -0.145 0.000 0.728 246 K HN 0.370 nan 8.250 nan 0.000 0.452 247 K N 0.450 120.956 120.400 0.177 0.000 2.404 247 K HA 0.009 4.329 4.320 0.001 0.000 0.194 247 K C -0.182 176.506 176.600 0.148 0.000 1.023 247 K CA -0.203 56.165 56.287 0.135 0.000 1.094 247 K CB -0.029 32.519 32.500 0.081 0.000 0.841 247 K HN 0.274 nan 8.250 nan 0.000 0.523 248 H N 1.259 120.405 119.070 0.128 0.000 3.001 248 H HA 0.022 4.579 4.556 0.000 0.000 0.334 248 H C -0.234 175.108 175.328 0.023 0.000 1.034 248 H CA 0.203 56.295 56.048 0.073 0.000 1.420 248 H CB 0.494 30.303 29.762 0.080 0.000 1.405 248 H HN 0.067 nan 8.280 nan 0.000 0.593 249 S N 1.996 117.296 115.700 -0.666 0.000 2.607 249 S HA 0.182 4.652 4.470 0.001 0.000 0.273 249 S C 0.770 174.984 174.600 -0.644 0.000 1.148 249 S CA -0.679 57.197 58.200 -0.540 0.000 0.833 249 S CB 1.700 64.766 63.200 -0.223 0.000 1.130 249 S HN 0.819 nan 8.310 nan 0.000 0.470 250 E N 0.203 120.206 120.200 -0.329 0.000 2.153 250 E HA -0.189 4.161 4.350 0.001 0.000 0.194 250 E C 1.619 178.151 176.600 -0.114 0.000 0.988 250 E CA 1.522 57.824 56.400 -0.163 0.000 0.811 250 E CB -0.114 29.545 29.700 -0.069 0.000 0.746 250 E HN 0.696 nan 8.360 nan 0.000 0.466 251 Q N -0.696 119.037 119.800 -0.112 0.000 2.083 251 Q HA -0.006 4.334 4.340 0.001 0.000 0.198 251 Q C 0.101 176.063 176.000 -0.064 0.000 0.969 251 Q CA 0.772 56.534 55.803 -0.069 0.000 0.838 251 Q CB 0.583 29.288 28.738 -0.055 0.000 0.900 251 Q HN 0.032 nan 8.270 nan 0.000 0.436 252 V N 2.191 122.048 119.914 -0.094 0.000 2.327 252 V HA 0.318 4.439 4.120 0.001 0.000 0.272 252 V C -2.526 173.521 176.094 -0.078 0.000 1.019 252 V CA -1.955 60.309 62.300 -0.059 0.000 0.814 252 V CB 1.019 32.821 31.823 -0.035 0.000 1.040 252 V HN 0.009 nan 8.190 nan 0.000 0.440 253 P HA 0.261 nan 4.420 nan 0.000 0.271 253 P C -0.648 176.782 177.300 0.217 0.000 1.216 253 P CA 0.071 63.253 63.100 0.136 0.000 0.776 253 P CB 0.683 32.494 31.700 0.185 0.000 0.881 254 D N 3.103 123.758 120.400 0.425 0.000 2.400 254 D HA 0.289 4.930 4.640 0.001 0.000 0.272 254 D C -1.216 175.185 176.300 0.169 0.000 1.220 254 D CA -0.146 53.994 54.000 0.233 0.000 0.897 254 D CB -0.173 40.754 40.800 0.212 0.000 1.134 254 D HN -0.003 nan 8.370 nan 0.000 0.507 255 I N 2.848 123.476 120.570 0.097 0.000 2.465 255 I HA 0.375 4.545 4.170 0.001 0.000 0.291 255 I C -0.544 175.580 176.117 0.012 0.000 1.014 255 I CA -1.040 60.270 61.300 0.017 0.000 1.093 255 I CB 1.600 39.595 38.000 -0.007 0.000 1.267 255 I HN 0.304 nan 8.210 nan 0.000 0.431 256 L N 6.708 127.925 121.223 -0.011 0.000 2.272 256 L HA 0.397 4.737 4.340 0.001 0.000 0.289 256 L C 0.005 176.832 176.870 -0.072 0.000 1.032 256 L CA 0.006 54.827 54.840 -0.032 0.000 0.810 256 L CB 0.931 42.968 42.059 -0.036 0.000 1.205 256 L HN 0.545 nan 8.230 nan 0.000 0.422 257 Q N 2.958 122.724 119.800 -0.056 0.000 2.293 257 Q HA 0.112 4.452 4.340 0.001 0.000 0.251 257 Q C 0.814 176.767 176.000 -0.078 0.000 0.930 257 Q CA -0.508 55.258 55.803 -0.061 0.000 0.893 257 Q CB 1.777 30.494 28.738 -0.036 0.000 1.215 257 Q HN 0.736 nan 8.270 nan 0.000 0.425 258 L N 3.588 124.765 121.223 -0.077 0.000 2.081 258 L HA -0.264 4.076 4.340 0.001 0.000 0.212 258 L C 1.656 178.573 176.870 0.079 0.000 1.080 258 L CA 2.109 56.933 54.840 -0.026 0.000 0.754 258 L CB -0.691 41.364 42.059 -0.007 0.000 0.893 258 L HN 0.739 nan 8.230 nan 0.000 0.433 259 N N -0.515 118.185 118.700 0.000 0.000 2.149 259 N HA -0.184 4.556 4.740 0.001 0.000 0.188 259 N C 1.772 177.324 175.510 0.070 0.000 1.019 259 N CA 1.543 54.596 53.050 0.004 0.000 0.857 259 N CB -0.199 38.263 38.487 -0.041 0.000 0.997 259 N HN 0.508 nan 8.380 nan 0.000 0.426 260 A N 0.127 122.971 122.820 0.039 0.000 1.930 260 A HA -0.013 4.308 4.320 0.001 0.000 0.217 260 A C 2.220 179.840 177.584 0.061 0.000 1.175 260 A CA 0.879 52.941 52.037 0.042 0.000 0.627 260 A CB -0.595 18.415 19.000 0.016 0.000 0.815 260 A HN 0.378 nan 8.150 nan 0.000 0.443 261 I N -1.713 118.880 120.570 0.039 0.000 2.142 261 I HA -0.259 3.911 4.170 0.001 0.000 0.240 261 I C 2.268 178.412 176.117 0.044 0.000 1.078 261 I CA 1.486 62.790 61.300 0.007 0.000 1.343 261 I CB -0.487 37.418 38.000 -0.159 0.000 1.046 261 I HN 0.291 nan 8.210 nan 0.000 0.405 262 F N 1.415 121.345 119.950 -0.033 0.000 2.095 262 F HA -0.257 4.270 4.527 0.000 0.000 0.298 262 F C 2.426 178.223 175.800 -0.005 0.000 1.104 262 F CA 1.655 59.644 58.000 -0.018 0.000 1.232 262 F CB -0.898 38.084 39.000 -0.030 0.000 0.987 262 F HN 0.122 nan 8.300 nan 0.000 0.475 263 N N -0.088 118.724 118.700 0.187 0.000 2.149 263 N HA -0.188 4.553 4.740 0.001 0.000 0.188 263 N C 1.845 177.401 175.510 0.077 0.000 1.019 263 N CA 1.435 54.549 53.050 0.107 0.000 0.857 263 N CB -0.500 38.034 38.487 0.078 0.000 0.997 263 N HN 0.301 nan 8.380 nan 0.000 0.426 264 M N -0.489 119.157 119.600 0.076 0.000 2.394 264 M HA 0.005 4.485 4.480 0.001 0.000 0.264 264 M C 0.757 177.090 176.300 0.055 0.000 1.073 264 M CA 0.756 56.102 55.300 0.078 0.000 1.111 264 M CB 0.221 32.882 32.600 0.102 0.000 1.401 264 M HN 0.032 nan 8.290 nan 0.000 0.448 265 L N 0.344 121.581 121.223 0.023 0.000 2.693 265 L HA 0.120 4.460 4.340 0.001 0.000 0.235 265 L C 0.640 177.483 176.870 -0.044 0.000 1.127 265 L CA 0.177 55.001 54.840 -0.027 0.000 0.914 265 L CB -1.256 40.762 42.059 -0.068 0.000 1.193 265 L HN 0.346 nan 8.230 nan 0.000 0.502 266 N N -1.045 117.653 118.700 -0.002 0.000 2.322 266 N HA -0.041 4.699 4.740 0.001 0.000 0.270 266 N C 0.951 176.454 175.510 -0.012 0.000 1.286 266 N CA 0.214 53.270 53.050 0.009 0.000 0.948 266 N CB 0.013 38.530 38.487 0.050 0.000 1.164 266 N HN -0.169 nan 8.380 nan 0.000 0.551 267 T N -1.102 113.450 114.554 -0.003 0.000 2.915 267 T HA -0.100 4.250 4.350 0.001 0.000 0.269 267 T C 1.491 176.183 174.700 -0.014 0.000 1.071 267 T CA 1.247 63.340 62.100 -0.012 0.000 1.132 267 T CB -0.196 68.672 68.868 -0.001 0.000 0.878 267 T HN 0.611 nan 8.240 nan 0.000 0.479 268 K N 1.217 121.615 120.400 -0.002 0.000 2.025 268 K HA -0.028 4.293 4.320 0.001 0.000 0.207 268 K C 1.882 178.476 176.600 -0.009 0.000 1.049 268 K CA 1.159 57.446 56.287 -0.000 0.000 0.933 268 K CB 0.059 32.566 32.500 0.013 0.000 0.714 268 K HN 0.133 nan 8.250 nan 0.000 0.438 269 N N -0.759 117.937 118.700 -0.006 0.000 2.392 269 N HA -0.024 4.716 4.740 0.001 0.000 0.177 269 N C -0.263 175.206 175.510 -0.068 0.000 1.066 269 N CA 0.419 53.464 53.050 -0.008 0.000 0.895 269 N CB 0.589 39.096 38.487 0.034 0.000 0.988 269 N HN 0.123 nan 8.380 nan 0.000 0.457 270 C N 2.784 122.037 119.300 -0.077 0.000 3.517 270 C HA 0.347 4.807 4.460 0.001 0.000 0.202 270 C C -1.566 173.360 174.990 -0.108 0.000 1.370 270 C CA -1.559 57.383 59.018 -0.126 0.000 1.308 270 C CB 0.076 27.737 27.740 -0.132 0.000 1.840 270 C HN 0.129 nan 8.230 nan 0.000 0.525 271 P HA -0.077 nan 4.420 nan 0.000 0.219 271 P C 1.494 178.760 177.300 -0.057 0.000 1.146 271 P CA 1.310 64.374 63.100 -0.061 0.000 0.808 271 P CB 0.173 31.842 31.700 -0.051 0.000 0.779 272 S N -0.453 115.204 115.700 -0.072 0.000 2.474 272 S HA 0.011 4.481 4.470 0.001 0.000 0.235 272 S C 1.552 176.120 174.600 -0.052 0.000 0.997 272 S CA 0.728 58.902 58.200 -0.043 0.000 0.949 272 S CB -0.603 62.590 63.200 -0.012 0.000 0.766 272 S HN 0.200 nan 8.310 nan 0.000 0.517 273 L N 0.876 122.037 121.223 -0.104 0.000 2.769 273 L HA 0.245 4.585 4.340 0.001 0.000 0.240 273 L C 0.622 177.452 176.870 -0.067 0.000 1.163 273 L CA -0.194 54.578 54.840 -0.114 0.000 0.962 273 L CB 0.012 41.942 42.059 -0.216 0.000 1.258 273 L HN 0.092 nan 8.230 nan 0.000 0.513 274 K N 1.319 121.695 120.400 -0.040 0.000 2.511 274 K HA -0.122 4.198 4.320 0.001 0.000 0.280 274 K C -0.013 176.596 176.600 0.014 0.000 1.008 274 K CA 0.552 56.833 56.287 -0.010 0.000 1.050 274 K CB 0.332 32.830 32.500 -0.003 0.000 0.889 274 K HN 0.113 nan 8.250 nan 0.000 0.484 275 D N 1.528 121.952 120.400 0.039 0.000 3.079 275 D HA -0.158 4.482 4.640 0.001 0.000 0.214 275 D C -1.039 175.331 176.300 0.116 0.000 1.145 275 D CA 1.300 55.360 54.000 0.101 0.000 0.958 275 D CB -0.657 40.203 40.800 0.099 0.000 1.117 275 D HN 0.617 nan 8.370 nan 0.000 0.416 276 K N 0.667 121.063 120.400 -0.007 0.000 2.270 276 K HA 0.440 4.760 4.320 0.001 0.000 0.255 276 K C -2.519 173.910 176.600 -0.285 0.000 0.936 276 K CA -1.710 54.507 56.287 -0.116 0.000 0.809 276 K CB 2.204 34.668 32.500 -0.060 0.000 1.131 276 K HN -0.160 nan 8.250 nan 0.000 0.427 277 P HA 0.008 nan 4.420 nan 0.000 0.267 277 P C -1.243 175.846 177.300 -0.353 0.000 1.205 277 P CA -0.053 62.703 63.100 -0.574 0.000 0.765 277 P CB 0.453 31.709 31.700 -0.741 0.000 0.828 278 K N 2.204 122.416 120.400 -0.314 0.000 2.507 278 K HA 0.414 4.735 4.320 0.001 0.000 0.253 278 K C -0.859 175.525 176.600 -0.361 0.000 0.969 278 K CA -0.800 55.307 56.287 -0.299 0.000 0.908 278 K CB 1.566 33.922 32.500 -0.239 0.000 1.127 278 K HN 0.155 nan 8.250 nan 0.000 0.437 279 V N 5.249 124.859 119.914 -0.507 0.000 2.370 279 V HA 0.384 4.504 4.120 0.001 0.000 0.279 279 V C -0.084 175.812 176.094 -0.330 0.000 1.029 279 V CA -0.670 61.314 62.300 -0.525 0.000 0.870 279 V CB 0.843 32.051 31.823 -1.026 0.000 0.984 279 V HN 0.638 nan 8.190 nan 0.000 0.451 280 I N 6.111 126.568 120.570 -0.188 0.000 2.362 280 I HA 0.447 4.617 4.170 0.001 0.000 0.289 280 I C -0.691 175.447 176.117 0.036 0.000 0.994 280 I CA -0.395 60.872 61.300 -0.054 0.000 1.158 280 I CB 1.560 39.490 38.000 -0.117 0.000 1.315 280 I HN 0.333 nan 8.210 nan 0.000 0.451 281 I N 7.678 128.310 120.570 0.103 0.000 2.378 281 I HA 0.455 4.625 4.170 0.001 0.000 0.291 281 I C -0.180 176.034 176.117 0.162 0.000 0.992 281 I CA -0.549 60.816 61.300 0.109 0.000 1.154 281 I CB 1.512 39.570 38.000 0.096 0.000 1.315 281 I HN 0.431 nan 8.210 nan 0.000 0.448 282 I N 5.457 126.099 120.570 0.119 0.000 2.439 282 I HA 0.210 4.380 4.170 0.001 0.000 0.283 282 I C -0.236 175.924 176.117 0.071 0.000 1.023 282 I CA -0.774 60.599 61.300 0.121 0.000 1.100 282 I CB 1.849 39.888 38.000 0.065 0.000 1.238 282 I HN 0.457 nan 8.210 nan 0.000 0.445 283 Q N 6.425 126.271 119.800 0.076 0.000 2.390 283 Q HA 0.798 5.138 4.340 0.001 0.000 0.249 283 Q C -1.166 174.856 176.000 0.036 0.000 0.996 283 Q CA -0.263 55.566 55.803 0.045 0.000 0.899 283 Q CB 1.322 30.086 28.738 0.044 0.000 1.216 283 Q HN 0.768 nan 8.270 nan 0.000 0.465 284 A N 2.725 125.544 122.820 -0.003 0.000 2.590 284 A HA 0.471 4.792 4.320 0.001 0.000 0.296 284 A C -0.827 176.703 177.584 -0.090 0.000 1.050 284 A CA -0.798 51.211 52.037 -0.046 0.000 0.697 284 A CB 0.432 19.410 19.000 -0.038 0.000 1.277 284 A HN 0.727 nan 8.150 nan 0.000 0.411 285 C N 0.576 119.776 119.300 -0.165 0.000 2.703 285 C HA 0.348 4.808 4.460 0.001 0.000 0.411 285 C C 1.583 176.487 174.990 -0.143 0.000 1.290 285 C CA 0.203 59.118 59.018 -0.172 0.000 2.054 285 C CB -0.287 27.294 27.740 -0.265 0.000 2.732 285 C HN 0.805 nan 8.230 nan 0.000 0.650 286 R N 1.134 121.571 120.500 -0.104 0.000 2.629 286 R HA 0.428 4.768 4.340 0.001 0.000 0.386 286 R C 0.426 176.684 176.300 -0.070 0.000 1.071 286 R CA 0.306 56.357 56.100 -0.082 0.000 1.104 286 R CB 0.482 30.745 30.300 -0.061 0.000 1.370 286 R HN 1.015 nan 8.270 nan 0.000 0.574 287 G N -0.016 108.736 108.800 -0.080 0.000 2.369 287 G HA2 -0.107 3.853 3.960 0.001 0.000 0.293 287 G HA3 -0.107 3.853 3.960 0.001 0.000 0.293 287 G C -1.028 173.840 174.900 -0.053 0.000 1.301 287 G CA -0.699 44.369 45.100 -0.054 0.000 0.913 287 G HN 0.020 nan 8.290 nan 0.000 0.540 288 D N -0.073 120.310 120.400 -0.029 0.000 2.367 288 D HA 0.167 4.807 4.640 0.001 0.000 0.207 288 D C 1.115 177.404 176.300 -0.018 0.000 1.034 288 D CA 0.620 54.610 54.000 -0.018 0.000 0.861 288 D CB 0.486 41.287 40.800 0.000 0.000 0.943 288 D HN 0.252 nan 8.370 nan 0.000 0.515 289 S N 1.734 117.421 115.700 -0.022 0.000 2.565 289 S HA 0.177 4.648 4.470 0.001 0.000 0.276 289 S C -1.289 173.293 174.600 -0.030 0.000 1.326 289 S CA -0.929 57.258 58.200 -0.021 0.000 1.045 289 S CB 1.654 64.842 63.200 -0.020 0.000 0.918 289 S HN 0.032 nan 8.310 nan 0.000 0.505 290 P HA 0.131 nan 4.420 nan 0.000 0.230 290 P C 0.872 178.136 177.300 -0.060 0.000 1.158 290 P CA 0.721 63.795 63.100 -0.044 0.000 0.769 290 P CB -0.153 31.519 31.700 -0.047 0.000 0.807 291 G N -0.568 108.197 108.800 -0.057 0.000 2.147 291 G HA2 -0.125 3.835 3.960 0.001 0.000 0.244 291 G HA3 -0.125 3.835 3.960 0.001 0.000 0.244 291 G C 0.099 174.952 174.900 -0.079 0.000 1.005 291 G CA 0.104 45.169 45.100 -0.059 0.000 0.713 291 G HN 0.571 nan 8.290 nan 0.000 0.515 292 V N -2.853 116.996 119.914 -0.109 0.000 3.040 292 V HA 0.959 5.080 4.120 0.001 0.000 0.312 292 V C 0.324 176.312 176.094 -0.176 0.000 1.115 292 V CA -0.681 61.518 62.300 -0.168 0.000 0.998 292 V CB 2.057 33.713 31.823 -0.278 0.000 1.042 292 V HN 1.524 nan 8.190 nan 0.000 0.433 293 V N -1.430 118.381 119.914 -0.173 0.000 2.962 293 V HA 0.751 4.872 4.120 0.001 0.000 0.313 293 V C -1.098 174.924 176.094 -0.121 0.000 1.099 293 V CA -0.918 61.323 62.300 -0.100 0.000 0.971 293 V CB 1.723 33.561 31.823 0.025 0.000 1.028 293 V HN 1.010 nan 8.190 nan 0.000 0.430 294 W N 2.720 124.074 121.300 0.090 0.000 2.381 294 W HA 0.765 5.425 4.660 0.001 0.000 0.329 294 W C -0.361 176.261 176.519 0.172 0.000 1.157 294 W CA -0.372 57.017 57.345 0.072 0.000 1.240 294 W CB 1.504 30.964 29.460 0.001 0.000 1.199 294 W HN 0.767 nan 8.180 nan 0.000 0.579 295 F N 0.120 120.230 119.950 0.266 0.000 2.599 295 F HA 0.576 5.103 4.527 0.001 0.000 0.311 295 F C -0.702 175.182 175.800 0.139 0.000 1.076 295 F CA -2.322 55.770 58.000 0.154 0.000 0.937 295 F CB 1.159 40.211 39.000 0.087 0.000 1.282 295 F HN 0.195 nan 8.300 nan 0.000 0.460 296 K N 2.584 123.078 120.400 0.158 0.000 2.339 296 K HA 0.126 4.447 4.320 0.001 0.000 0.286 296 K C -0.833 175.795 176.600 0.047 0.000 1.050 296 K CA -0.172 56.138 56.287 0.037 0.000 0.956 296 K CB 0.340 32.882 32.500 0.070 0.000 0.990 296 K HN 0.796 nan 8.250 nan 0.000 0.475 297 D N 0.000 120.354 120.400 -0.077 0.000 6.856 297 D HA 0.000 4.640 4.640 0.001 0.000 0.175 297 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 297 D CB 0.000 40.724 40.800 -0.126 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683