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 1rwm_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 0.001 0.000 1.349 125 T CB 0.000 68.869 68.868 0.001 0.000 0.612 126 S N 1.932 117.632 115.700 -0.000 0.000 2.937 126 S HA 0.226 4.696 4.470 0.000 0.000 0.252 126 S C 1.458 176.057 174.600 -0.002 0.000 1.022 126 S CA 0.569 58.768 58.200 -0.001 0.000 1.079 126 S CB -0.059 63.141 63.200 -0.001 0.000 1.035 126 S HN 1.040 nan 8.310 nan 0.000 0.594 127 S N 0.301 116.000 115.700 -0.002 0.000 2.558 127 S HA 0.393 4.863 4.470 0.000 0.000 0.217 127 S C 1.177 175.775 174.600 -0.003 0.000 0.975 127 S CA 0.082 58.280 58.200 -0.003 0.000 0.912 127 S CB -0.343 62.855 63.200 -0.002 0.000 0.776 127 S HN 0.663 nan 8.310 nan 0.000 0.526 128 G N 1.648 110.447 108.800 -0.003 0.000 2.553 128 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 128 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 128 G C 0.970 175.867 174.900 -0.005 0.000 1.349 128 G CA 0.013 45.111 45.100 -0.004 0.000 1.037 128 G HN 0.416 nan 8.290 nan 0.000 0.508 129 S N -1.259 114.437 115.700 -0.006 0.000 2.423 129 S HA -0.087 4.383 4.470 0.000 0.000 0.231 129 S C 1.669 176.264 174.600 -0.008 0.000 1.014 129 S CA 1.884 60.080 58.200 -0.008 0.000 0.965 129 S CB -0.176 63.018 63.200 -0.010 0.000 0.785 129 S HN 0.544 nan 8.310 nan 0.000 0.495 130 E N 1.128 121.324 120.200 -0.006 0.000 2.474 130 E HA 0.381 4.731 4.350 0.000 0.000 0.194 130 E C 1.596 178.193 176.600 -0.005 0.000 1.041 130 E CA 0.386 56.782 56.400 -0.005 0.000 0.874 130 E CB -0.259 29.440 29.700 -0.002 0.000 0.914 130 E HN 0.583 nan 8.360 nan 0.000 0.498 131 G N 2.054 110.851 108.800 -0.005 0.000 2.660 131 G HA2 -0.447 3.513 3.960 0.000 0.000 0.321 131 G HA3 -0.447 3.513 3.960 0.000 0.000 0.321 131 G C 0.876 175.774 174.900 -0.004 0.000 1.246 131 G CA 0.598 45.695 45.100 -0.005 0.000 1.000 131 G HN 0.319 nan 8.290 nan 0.000 0.550 132 N N 0.601 119.298 118.700 -0.005 0.000 2.461 132 N HA 0.145 4.885 4.740 0.000 0.000 0.188 132 N C 0.701 176.210 175.510 -0.002 0.000 1.134 132 N CA 0.590 53.638 53.050 -0.003 0.000 0.878 132 N CB 0.267 38.751 38.487 -0.005 0.000 0.972 132 N HN 0.361 nan 8.380 nan 0.000 0.456 133 V N 1.908 121.821 119.914 -0.002 0.000 2.508 133 V HA 0.039 4.159 4.120 0.000 0.000 0.281 133 V C 0.837 176.934 176.094 0.006 0.000 1.041 133 V CA -0.474 61.826 62.300 0.001 0.000 1.016 133 V CB 0.818 32.640 31.823 -0.001 0.000 0.984 133 V HN -0.001 nan 8.190 nan 0.000 0.478 134 K N 4.954 125.359 120.400 0.009 0.000 2.416 134 K HA 0.202 4.522 4.320 0.000 0.000 0.283 134 K C -0.338 176.271 176.600 0.015 0.000 1.037 134 K CA -0.488 55.806 56.287 0.011 0.000 0.995 134 K CB 0.402 32.910 32.500 0.013 0.000 0.938 134 K HN 0.394 nan 8.250 nan 0.000 0.475 135 L N 2.673 123.905 121.223 0.014 0.000 2.452 135 L HA 0.040 4.380 4.340 0.000 0.000 0.267 135 L C 0.470 177.353 176.870 0.022 0.000 1.188 135 L CA -0.064 54.786 54.840 0.017 0.000 0.821 135 L CB 0.704 42.772 42.059 0.014 0.000 1.102 135 L HN 0.781 nan 8.230 nan 0.000 0.470 136 C N 3.657 122.974 119.300 0.028 0.000 2.239 136 C HA 0.448 4.908 4.460 0.000 0.000 0.325 136 C C 0.989 176.000 174.990 0.034 0.000 1.231 136 C CA -0.866 58.172 59.018 0.034 0.000 1.652 136 C CB -0.309 27.458 27.740 0.044 0.000 2.284 136 C HN 0.912 nan 8.230 nan 0.000 0.499 137 S N 5.068 120.786 115.700 0.031 0.000 2.579 137 S HA 0.148 4.618 4.470 0.000 0.000 0.275 137 S C 0.939 175.560 174.600 0.035 0.000 1.345 137 S CA -0.418 57.798 58.200 0.028 0.000 1.031 137 S CB 0.639 63.853 63.200 0.023 0.000 0.892 137 S HN 0.882 nan 8.310 nan 0.000 0.529 138 L N 1.195 122.436 121.223 0.030 0.000 2.191 138 L HA -0.067 4.273 4.340 0.000 0.000 0.212 138 L C 2.422 179.313 176.870 0.035 0.000 1.103 138 L CA 1.496 56.356 54.840 0.032 0.000 0.769 138 L CB -0.389 41.682 42.059 0.020 0.000 0.908 138 L HN 0.801 nan 8.230 nan 0.000 0.438 139 E N -0.594 119.624 120.200 0.030 0.000 2.072 139 E HA -0.207 4.143 4.350 0.000 0.000 0.191 139 E C 2.108 178.733 176.600 0.042 0.000 0.985 139 E CA 0.994 57.413 56.400 0.031 0.000 0.801 139 E CB -0.051 29.663 29.700 0.023 0.000 0.750 139 E HN 0.349 nan 8.360 nan 0.000 0.452 140 E N 0.009 120.235 120.200 0.043 0.000 2.152 140 E HA -0.093 4.257 4.350 0.000 0.000 0.192 140 E C 1.977 178.618 176.600 0.069 0.000 0.983 140 E CA 0.804 57.233 56.400 0.048 0.000 0.818 140 E CB -0.001 29.723 29.700 0.040 0.000 0.758 140 E HN 0.236 nan 8.360 nan 0.000 0.467 141 A N 0.812 123.679 122.820 0.079 0.000 1.969 141 A HA -0.153 4.167 4.320 0.000 0.000 0.218 141 A C 2.008 179.694 177.584 0.171 0.000 1.169 141 A CA 1.012 53.120 52.037 0.119 0.000 0.635 141 A CB -0.090 18.977 19.000 0.111 0.000 0.810 141 A HN 0.103 nan 8.150 nan 0.000 0.445 142 Q N -1.080 118.796 119.800 0.126 0.000 2.398 142 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 142 Q C 1.956 178.039 176.000 0.138 0.000 0.932 142 Q CA 0.370 56.254 55.803 0.134 0.000 0.916 142 Q CB -0.076 28.697 28.738 0.058 0.000 1.024 142 Q HN 0.646 nan 8.270 nan 0.000 0.504 143 R N 0.310 120.872 120.500 0.103 0.000 2.236 143 R HA 0.106 4.446 4.340 0.000 0.000 0.208 143 R C 1.858 178.210 176.300 0.088 0.000 1.036 143 R CA 0.261 56.410 56.100 0.083 0.000 1.001 143 R CB 0.136 30.469 30.300 0.055 0.000 0.896 143 R HN 0.203 nan 8.270 nan 0.000 0.464 144 I N -0.750 119.882 120.570 0.104 0.000 2.500 144 I HA -0.201 3.969 4.170 0.000 0.000 0.252 144 I C 1.712 177.876 176.117 0.078 0.000 1.142 144 I CA 0.543 61.884 61.300 0.068 0.000 1.451 144 I CB -0.101 37.928 38.000 0.048 0.000 1.093 144 I HN 0.272 nan 8.210 nan 0.000 0.430 145 W N 1.689 122.994 121.300 0.009 0.000 3.204 145 W HA -0.016 4.644 4.660 0.000 0.000 0.249 145 W C 1.943 178.463 176.519 0.002 0.000 1.322 145 W CA 0.759 58.107 57.345 0.005 0.000 1.593 145 W CB 0.114 29.578 29.460 0.006 0.000 1.122 145 W HN 0.108 nan 8.180 nan 0.000 0.710 146 K N -0.829 119.689 120.400 0.196 0.000 2.329 146 K HA -0.002 4.318 4.320 0.000 0.000 0.198 146 K C 2.064 178.706 176.600 0.071 0.000 1.085 146 K CA 0.443 56.806 56.287 0.126 0.000 0.961 146 K CB 0.006 32.562 32.500 0.093 0.000 0.971 146 K HN -0.203 nan 8.250 nan 0.000 0.502 147 Q N 0.539 120.366 119.800 0.046 0.000 2.119 147 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 147 Q C -0.238 175.758 176.000 -0.007 0.000 0.972 147 Q CA 1.294 57.106 55.803 0.015 0.000 0.847 147 Q CB 0.316 29.058 28.738 0.005 0.000 0.903 147 Q HN 0.050 nan 8.270 nan 0.000 0.433 148 K N -0.361 120.020 120.400 -0.032 0.000 2.443 148 K HA 0.220 4.541 4.320 0.000 0.000 0.252 148 K C 0.172 176.723 176.600 -0.081 0.000 0.933 148 K CA -0.278 55.967 56.287 -0.069 0.000 0.792 148 K CB 2.113 34.541 32.500 -0.121 0.000 1.185 148 K HN -0.044 nan 8.250 nan 0.000 0.425 149 S N 1.191 116.875 115.700 -0.027 0.000 2.211 149 S HA 0.024 4.494 4.470 0.000 0.000 0.158 149 S C 1.113 175.714 174.600 0.001 0.000 1.361 149 S CA 0.026 58.260 58.200 0.057 0.000 2.285 149 S CB -0.341 62.902 63.200 0.072 0.000 0.432 149 S HN 0.625 nan 8.310 nan 0.000 0.351 150 A N 0.976 123.819 122.820 0.038 0.000 3.117 150 A HA 0.317 4.637 4.320 0.000 0.000 0.255 150 A C 0.520 178.044 177.584 -0.100 0.000 1.583 150 A CA -0.363 51.681 52.037 0.012 0.000 1.234 150 A CB -0.672 18.367 19.000 0.065 0.000 1.076 150 A HN 0.554 nan 8.150 nan 0.000 0.653 151 E N -0.030 120.060 120.200 -0.184 0.000 2.734 151 E HA 0.263 4.613 4.350 0.000 0.000 0.211 151 E C -0.729 175.680 176.600 -0.318 0.000 0.991 151 E CA 0.144 56.412 56.400 -0.219 0.000 1.065 151 E CB 0.523 30.128 29.700 -0.158 0.000 1.047 151 E HN 0.651 nan 8.360 nan 0.000 0.470 152 I N 0.863 121.195 120.570 -0.396 0.000 2.509 152 I HA 0.223 4.393 4.170 0.000 0.000 0.293 152 I C -0.506 175.400 176.117 -0.352 0.000 1.020 152 I CA -1.092 59.944 61.300 -0.439 0.000 1.088 152 I CB 1.318 38.914 38.000 -0.674 0.000 1.267 152 I HN -0.087 nan 8.210 nan 0.000 0.430 153 Y N 6.552 126.761 120.300 -0.153 0.000 2.632 153 Y HA 0.096 4.646 4.550 0.000 0.000 0.329 153 Y C -1.660 174.213 175.900 -0.046 0.000 1.174 153 Y CA -1.547 56.511 58.100 -0.071 0.000 1.469 153 Y CB -0.276 38.163 38.460 -0.036 0.000 1.242 153 Y HN 0.290 nan 8.280 nan 0.000 0.540 154 P HA 0.081 nan 4.420 nan 0.000 0.268 154 P C -0.696 176.717 177.300 0.189 0.000 1.205 154 P CA 0.141 63.367 63.100 0.209 0.000 0.771 154 P CB 0.940 32.755 31.700 0.191 0.000 0.858 155 I N 3.149 123.846 120.570 0.211 0.000 2.404 155 I HA 0.292 4.462 4.170 0.000 0.000 0.293 155 I C 0.892 177.079 176.117 0.117 0.000 0.992 155 I CA -0.696 60.695 61.300 0.151 0.000 1.149 155 I CB 1.230 39.327 38.000 0.160 0.000 1.315 155 I HN 0.275 nan 8.210 nan 0.000 0.446 156 M N 3.715 123.359 119.600 0.073 0.000 2.202 156 M HA 0.136 4.616 4.480 0.000 0.000 0.316 156 M C 0.103 176.422 176.300 0.032 0.000 1.138 156 M CA -0.242 55.086 55.300 0.048 0.000 1.151 156 M CB 0.324 32.942 32.600 0.030 0.000 1.422 156 M HN 0.429 nan 8.290 nan 0.000 0.471 157 D N 1.958 122.371 120.400 0.021 0.000 2.531 157 D HA -0.062 4.578 4.640 0.000 0.000 0.239 157 D C 0.690 176.990 176.300 -0.000 0.000 1.144 157 D CA 0.586 54.592 54.000 0.010 0.000 0.869 157 D CB 0.791 41.594 40.800 0.004 0.000 1.160 157 D HN 0.498 nan 8.370 nan 0.000 0.484 158 K N 1.881 122.279 120.400 -0.003 0.000 2.152 158 K HA -0.187 4.133 4.320 0.000 0.000 0.206 158 K C 1.864 178.453 176.600 -0.017 0.000 1.048 158 K CA 1.398 57.676 56.287 -0.015 0.000 0.933 158 K CB 0.167 32.660 32.500 -0.012 0.000 0.721 158 K HN 0.430 nan 8.250 nan 0.000 0.447 159 S N 0.336 116.029 115.700 -0.011 0.000 2.354 159 S HA -0.189 4.281 4.470 0.000 0.000 0.219 159 S C 2.123 176.716 174.600 -0.013 0.000 1.035 159 S CA 1.780 59.973 58.200 -0.011 0.000 1.037 159 S CB -0.673 62.522 63.200 -0.009 0.000 0.956 159 S HN 0.463 nan 8.310 nan 0.000 0.428 160 S N 2.290 117.984 115.700 -0.010 0.000 2.478 160 S HA 0.065 4.535 4.470 0.000 0.000 0.222 160 S C 0.982 175.575 174.600 -0.013 0.000 1.008 160 S CA -0.418 57.776 58.200 -0.010 0.000 0.928 160 S CB -0.658 62.539 63.200 -0.006 0.000 0.781 160 S HN 0.702 nan 8.310 nan 0.000 0.518 161 R N 2.211 122.702 120.500 -0.015 0.000 2.590 161 R HA 0.193 4.533 4.340 0.000 0.000 0.274 161 R C -0.802 175.482 176.300 -0.027 0.000 1.061 161 R CA 0.766 56.855 56.100 -0.018 0.000 1.081 161 R CB -0.011 30.276 30.300 -0.022 0.000 0.984 161 R HN 0.216 nan 8.270 nan 0.000 0.448 162 T N 1.515 116.057 114.554 -0.020 0.000 3.331 162 T HA 0.307 4.657 4.350 0.000 0.000 0.381 162 T C -0.052 174.648 174.700 -0.001 0.000 1.656 162 T CA -0.889 61.199 62.100 -0.020 0.000 1.453 162 T CB 0.193 69.044 68.868 -0.027 0.000 1.066 162 T HN 0.574 nan 8.240 nan 0.000 0.655 163 R N 1.422 121.913 120.500 -0.016 0.000 2.442 163 R HA 0.466 4.806 4.340 0.000 0.000 0.291 163 R C -0.793 175.622 176.300 0.191 0.000 1.069 163 R CA -0.649 55.473 56.100 0.037 0.000 1.022 163 R CB 0.514 30.647 30.300 -0.278 0.000 0.976 163 R HN 0.330 nan 8.270 nan 0.000 0.443 164 L N 2.196 123.639 121.223 0.366 0.000 2.346 164 L HA 0.580 4.920 4.340 0.000 0.000 0.276 164 L C -0.371 176.871 176.870 0.620 0.000 1.006 164 L CA -0.214 54.871 54.840 0.409 0.000 0.817 164 L CB 1.816 43.981 42.059 0.177 0.000 1.272 164 L HN 0.776 nan 8.230 nan 0.000 0.421 165 A N 3.277 126.365 122.820 0.447 0.000 2.430 165 A HA 0.930 5.250 4.320 0.000 0.000 0.300 165 A C -1.764 175.820 177.584 0.000 0.000 1.124 165 A CA -0.519 51.640 52.037 0.204 0.000 0.766 165 A CB 1.770 20.760 19.000 -0.017 0.000 1.328 165 A HN 0.591 nan 8.150 nan 0.000 0.424 166 L N 1.000 122.019 121.223 -0.341 0.000 2.476 166 L HA 0.694 5.034 4.340 0.000 0.000 0.269 166 L C -1.697 174.900 176.870 -0.456 0.000 0.965 166 L CA -0.043 54.478 54.840 -0.531 0.000 0.845 166 L CB 1.331 42.693 42.059 -1.162 0.000 1.259 166 L HN 0.580 nan 8.230 nan 0.000 0.403 167 I N 6.134 126.502 120.570 -0.336 0.000 2.362 167 I HA 0.457 4.627 4.170 0.000 0.000 0.289 167 I C -0.548 175.375 176.117 -0.324 0.000 0.994 167 I CA -0.379 60.728 61.300 -0.321 0.000 1.158 167 I CB 1.639 39.521 38.000 -0.196 0.000 1.315 167 I HN 0.484 nan 8.210 nan 0.000 0.451 168 I N 6.061 126.379 120.570 -0.419 0.000 2.355 168 I HA 0.322 4.492 4.170 0.000 0.000 0.288 168 I C -0.680 175.341 176.117 -0.160 0.000 0.999 168 I CA -0.425 60.702 61.300 -0.288 0.000 1.163 168 I CB 1.655 39.456 38.000 -0.332 0.000 1.316 168 I HN 0.550 nan 8.210 nan 0.000 0.454 169 C N 6.534 125.769 119.300 -0.109 0.000 2.396 169 C HA 0.437 4.897 4.460 0.000 0.000 0.321 169 C C -0.342 174.595 174.990 -0.088 0.000 1.233 169 C CA -0.568 58.407 59.018 -0.070 0.000 1.440 169 C CB 0.439 28.135 27.740 -0.074 0.000 2.110 169 C HN 0.788 nan 8.230 nan 0.000 0.473 170 N N 3.832 122.487 118.700 -0.074 0.000 2.469 170 N HA 0.220 4.960 4.740 0.000 0.000 0.253 170 N C 0.398 175.723 175.510 -0.307 0.000 0.970 170 N CA -0.137 52.762 53.050 -0.252 0.000 0.940 170 N CB 1.554 39.901 38.487 -0.235 0.000 1.128 170 N HN 0.860 nan 8.380 nan 0.000 0.503 171 E N 1.973 121.959 120.200 -0.357 0.000 2.256 171 E HA 0.038 4.388 4.350 0.000 0.000 0.198 171 E C -0.379 176.077 176.600 -0.239 0.000 0.908 171 E CA 0.347 56.635 56.400 -0.187 0.000 0.915 171 E CB 0.497 30.139 29.700 -0.096 0.000 0.890 171 E HN 0.393 nan 8.360 nan 0.000 0.484 172 E N 0.170 120.154 120.200 -0.361 0.000 2.146 172 E HA 0.302 4.652 4.350 0.000 0.000 0.282 172 E C -1.486 174.872 176.600 -0.403 0.000 0.989 172 E CA -0.218 56.046 56.400 -0.226 0.000 0.799 172 E CB 0.693 30.316 29.700 -0.127 0.000 1.088 172 E HN 0.019 nan 8.360 nan 0.000 0.397 173 F N 1.552 121.538 119.950 0.061 0.000 2.561 173 F HA 0.287 4.814 4.527 0.000 0.000 0.321 173 F C 1.105 176.940 175.800 0.058 0.000 1.065 173 F CA -0.792 57.255 58.000 0.078 0.000 0.934 173 F CB 1.568 40.648 39.000 0.132 0.000 1.215 173 F HN 0.373 nan 8.300 nan 0.000 0.471 174 D N 0.023 120.571 120.400 0.247 0.000 2.103 174 D HA -0.088 4.552 4.640 0.000 0.000 0.199 174 D C 1.636 178.005 176.300 0.115 0.000 0.978 174 D CA 1.788 55.869 54.000 0.136 0.000 0.829 174 D CB 0.032 40.892 40.800 0.101 0.000 0.981 174 D HN 0.442 nan 8.370 nan 0.000 0.464 175 S N -0.130 115.640 115.700 0.116 0.000 2.748 175 S HA 0.195 4.665 4.470 0.000 0.000 0.241 175 S C 1.126 175.749 174.600 0.038 0.000 1.064 175 S CA -0.412 57.819 58.200 0.051 0.000 0.892 175 S CB 0.035 63.236 63.200 0.001 0.000 0.810 175 S HN 0.258 nan 8.310 nan 0.000 0.555 176 I N 1.838 122.422 120.570 0.024 0.000 2.779 176 I HA 0.375 4.545 4.170 0.000 0.000 0.285 176 I C -2.853 173.273 176.117 0.015 0.000 1.134 176 I CA -2.212 59.038 61.300 -0.083 0.000 1.398 176 I CB -0.484 37.348 38.000 -0.281 0.000 1.404 176 I HN -0.090 nan 8.210 nan 0.000 0.587 177 P HA 0.059 nan 4.420 nan 0.000 0.269 177 P C -0.657 176.810 177.300 0.279 0.000 1.217 177 P CA -0.368 62.800 63.100 0.114 0.000 0.783 177 P CB 0.420 32.160 31.700 0.067 0.000 0.898 178 R N 2.257 122.897 120.500 0.233 0.000 2.438 178 R HA 0.128 4.468 4.340 0.000 0.000 0.287 178 R C 0.176 176.598 176.300 0.202 0.000 1.077 178 R CA -0.168 56.082 56.100 0.250 0.000 1.034 178 R CB 0.299 30.686 30.300 0.146 0.000 0.993 178 R HN 0.419 nan 8.270 nan 0.000 0.459 179 R N 2.772 123.389 120.500 0.194 0.000 4.138 179 R HA 0.081 4.421 4.340 0.000 0.000 0.206 179 R C -0.331 175.999 176.300 0.050 0.000 1.667 179 R CA -0.020 56.128 56.100 0.081 0.000 1.481 179 R CB 0.104 30.424 30.300 0.035 0.000 1.388 179 R HN 0.533 nan 8.270 nan 0.000 0.776 180 T N 0.381 114.967 114.554 0.054 0.000 2.831 180 T HA 0.131 4.481 4.350 0.000 0.000 0.291 180 T C 1.409 176.121 174.700 0.021 0.000 0.981 180 T CA 0.995 63.115 62.100 0.035 0.000 1.174 180 T CB 0.987 69.877 68.868 0.036 0.000 0.929 180 T HN 0.796 nan 8.240 nan 0.000 0.532 181 G N 2.047 110.854 108.800 0.011 0.000 2.201 181 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 181 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 181 G C 1.115 176.013 174.900 -0.002 0.000 0.994 181 G CA 0.083 45.186 45.100 0.005 0.000 0.644 181 G HN 1.005 nan 8.290 nan 0.000 0.508 182 A N 0.248 123.066 122.820 -0.005 0.000 2.024 182 A HA 0.155 4.475 4.320 0.000 0.000 0.220 182 A C 1.895 179.466 177.584 -0.020 0.000 1.164 182 A CA 2.398 54.427 52.037 -0.014 0.000 0.643 182 A CB -0.303 18.687 19.000 -0.017 0.000 0.806 182 A HN 0.561 nan 8.150 nan 0.000 0.451 183 E N -0.268 119.921 120.200 -0.018 0.000 2.110 183 E HA -0.119 4.231 4.350 0.000 0.000 0.193 183 E C 1.858 178.446 176.600 -0.020 0.000 0.988 183 E CA 1.342 57.729 56.400 -0.021 0.000 0.804 183 E CB -0.311 29.378 29.700 -0.017 0.000 0.745 183 E HN 0.320 nan 8.360 nan 0.000 0.458 184 V N 1.314 121.219 119.914 -0.014 0.000 2.515 184 V HA -0.213 3.907 4.120 0.000 0.000 0.250 184 V C 1.434 177.518 176.094 -0.017 0.000 1.058 184 V CA 1.893 64.185 62.300 -0.013 0.000 1.064 184 V CB -0.439 31.379 31.823 -0.008 0.000 0.675 184 V HN 0.247 nan 8.190 nan 0.000 0.461 185 D N 0.087 120.476 120.400 -0.018 0.000 2.123 185 D HA -0.034 4.606 4.640 0.000 0.000 0.200 185 D C 2.121 178.403 176.300 -0.031 0.000 0.976 185 D CA 1.102 55.090 54.000 -0.021 0.000 0.831 185 D CB -0.052 40.738 40.800 -0.017 0.000 0.974 185 D HN 0.381 nan 8.370 nan 0.000 0.469 186 I N 1.018 121.566 120.570 -0.036 0.000 2.142 186 I HA -0.256 3.915 4.170 0.000 0.000 0.240 186 I C 2.382 178.474 176.117 -0.042 0.000 1.078 186 I CA 1.091 62.364 61.300 -0.046 0.000 1.343 186 I CB -0.477 37.494 38.000 -0.047 0.000 1.046 186 I HN -0.035 nan 8.210 nan 0.000 0.405 187 T N 0.586 115.120 114.554 -0.033 0.000 2.607 187 T HA -0.188 4.162 4.350 0.000 0.000 0.267 187 T C 1.905 176.587 174.700 -0.030 0.000 1.049 187 T CA 1.829 63.912 62.100 -0.029 0.000 1.162 187 T CB -0.926 67.929 68.868 -0.022 0.000 0.863 187 T HN 0.604 nan 8.240 nan 0.000 0.424 188 G N 1.440 110.223 108.800 -0.028 0.000 2.459 188 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 188 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 188 G C 1.564 176.440 174.900 -0.040 0.000 1.183 188 G CA 0.935 46.018 45.100 -0.029 0.000 0.776 188 G HN 0.260 nan 8.290 nan 0.000 0.552 189 M N 0.613 120.185 119.600 -0.047 0.000 2.099 189 M HA -0.021 4.459 4.480 0.000 0.000 0.262 189 M C 2.764 179.016 176.300 -0.080 0.000 1.067 189 M CA 1.410 56.670 55.300 -0.066 0.000 1.124 189 M CB -1.643 30.917 32.600 -0.066 0.000 1.353 189 M HN 0.170 nan 8.290 nan 0.000 0.410 190 T N 0.909 115.423 114.554 -0.066 0.000 2.684 190 T HA -0.159 4.191 4.350 0.000 0.000 0.267 190 T C 1.881 176.553 174.700 -0.046 0.000 1.036 190 T CA 1.352 63.417 62.100 -0.058 0.000 1.148 190 T CB -0.073 68.767 68.868 -0.047 0.000 0.863 190 T HN 0.192 nan 8.240 nan 0.000 0.436 191 M N 0.566 120.143 119.600 -0.040 0.000 2.159 191 M HA 0.045 4.525 4.480 0.000 0.000 0.263 191 M C 2.314 178.592 176.300 -0.037 0.000 1.063 191 M CA 1.101 56.383 55.300 -0.031 0.000 1.110 191 M CB -1.439 31.146 32.600 -0.025 0.000 1.374 191 M HN 0.246 nan 8.290 nan 0.000 0.411 192 L N 0.305 121.496 121.223 -0.054 0.000 2.027 192 L HA -0.097 4.243 4.340 0.000 0.000 0.206 192 L C 2.115 178.929 176.870 -0.093 0.000 1.074 192 L CA 1.606 56.404 54.840 -0.070 0.000 0.745 192 L CB -0.641 41.368 42.059 -0.084 0.000 0.898 192 L HN 0.203 nan 8.230 nan 0.000 0.433 193 L N -0.863 120.282 121.223 -0.130 0.000 2.141 193 L HA -0.180 4.161 4.340 0.000 0.000 0.209 193 L C 2.663 179.562 176.870 0.048 0.000 1.094 193 L CA 1.148 55.895 54.840 -0.154 0.000 0.763 193 L CB -0.517 41.396 42.059 -0.243 0.000 0.908 193 L HN 0.446 nan 8.230 nan 0.000 0.437 194 Q N -0.230 119.581 119.800 0.018 0.000 2.079 194 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 194 Q C 2.005 178.016 176.000 0.019 0.000 0.974 194 Q CA 1.164 56.988 55.803 0.035 0.000 0.840 194 Q CB 0.020 28.764 28.738 0.010 0.000 0.898 194 Q HN 0.513 nan 8.270 nan 0.000 0.430 195 N N 0.659 119.360 118.700 0.001 0.000 2.149 195 N HA -0.152 4.588 4.740 0.000 0.000 0.188 195 N C 1.604 177.114 175.510 -0.000 0.000 1.019 195 N CA 1.069 54.116 53.050 -0.005 0.000 0.857 195 N CB -0.142 38.338 38.487 -0.013 0.000 0.997 195 N HN 0.264 nan 8.380 nan 0.000 0.426 196 L N -0.648 120.589 121.223 0.024 0.000 2.552 196 L HA 0.128 4.468 4.340 0.000 0.000 0.227 196 L C 1.182 178.015 176.870 -0.062 0.000 1.146 196 L CA 0.416 55.283 54.840 0.045 0.000 0.858 196 L CB -0.167 41.969 42.059 0.128 0.000 0.969 196 L HN 0.241 nan 8.230 nan 0.000 0.451 197 G N -1.503 107.251 108.800 -0.077 0.000 2.143 197 G HA2 -0.245 3.715 3.960 0.000 0.000 0.175 197 G HA3 -0.245 3.715 3.960 0.000 0.000 0.175 197 G C -0.262 174.464 174.900 -0.289 0.000 1.004 197 G CA -0.707 44.275 45.100 -0.197 0.000 0.671 197 G HN 0.189 nan 8.290 nan 0.000 0.512 198 Y N 1.123 121.414 120.300 -0.016 0.000 2.361 198 Y HA 0.609 5.159 4.550 0.000 0.000 0.332 198 Y C 0.897 176.804 175.900 0.012 0.000 1.101 198 Y CA -0.564 57.545 58.100 0.016 0.000 1.137 198 Y CB 1.876 40.347 38.460 0.018 0.000 1.207 198 Y HN 0.096 nan 8.280 nan 0.000 0.463 199 S N 2.332 118.142 115.700 0.183 0.000 2.411 199 S HA 0.282 4.752 4.470 0.000 0.000 0.304 199 S C -0.398 174.283 174.600 0.134 0.000 1.098 199 S CA -0.733 57.536 58.200 0.116 0.000 1.068 199 S CB -0.158 63.089 63.200 0.077 0.000 1.032 199 S HN 0.371 nan 8.310 nan 0.000 0.511 200 V N 3.995 123.959 119.914 0.083 0.000 2.427 200 V HA 0.169 4.289 4.120 0.000 0.000 0.268 200 V C 0.484 176.590 176.094 0.021 0.000 1.046 200 V CA -0.486 61.840 62.300 0.042 0.000 0.970 200 V CB 0.747 32.569 31.823 -0.002 0.000 1.001 200 V HN 0.713 nan 8.190 nan 0.000 0.476 201 D N 3.993 124.402 120.400 0.015 0.000 2.249 201 D HA 0.381 5.021 4.640 0.000 0.000 0.246 201 D C -0.802 175.452 176.300 -0.078 0.000 1.114 201 D CA -0.064 53.931 54.000 -0.009 0.000 0.854 201 D CB 2.014 42.837 40.800 0.038 0.000 1.132 201 D HN 0.299 nan 8.370 nan 0.000 0.461 202 V N 5.107 124.981 119.914 -0.067 0.000 2.384 202 V HA 0.350 4.470 4.120 0.000 0.000 0.287 202 V C 0.242 176.285 176.094 -0.085 0.000 1.020 202 V CA -0.701 61.545 62.300 -0.090 0.000 0.850 202 V CB 1.684 33.464 31.823 -0.071 0.000 0.987 202 V HN 0.339 nan 8.190 nan 0.000 0.436 203 K N 3.980 124.313 120.400 -0.111 0.000 2.318 203 K HA 0.691 5.011 4.320 0.000 0.000 0.249 203 K C -0.954 175.589 176.600 -0.096 0.000 0.942 203 K CA -0.793 55.438 56.287 -0.093 0.000 0.808 203 K CB 3.010 35.453 32.500 -0.096 0.000 1.189 203 K HN 0.542 nan 8.250 nan 0.000 0.428 204 K N 1.566 121.918 120.400 -0.080 0.000 2.469 204 K HA 0.299 4.619 4.320 0.000 0.000 0.254 204 K C -0.815 175.726 176.600 -0.098 0.000 0.939 204 K CA -0.828 55.404 56.287 -0.092 0.000 0.812 204 K CB 1.486 33.935 32.500 -0.086 0.000 1.301 204 K HN 0.561 nan 8.250 nan 0.000 0.433 205 N N 1.776 120.390 118.700 -0.143 0.000 2.650 205 N HA -0.214 4.527 4.740 0.000 0.000 0.272 205 N C -1.097 174.351 175.510 -0.102 0.000 1.058 205 N CA 0.953 53.896 53.050 -0.179 0.000 0.765 205 N CB -1.228 37.150 38.487 -0.182 0.000 0.902 205 N HN 0.428 nan 8.380 nan 0.000 0.551 206 L N -0.390 120.794 121.223 -0.065 0.000 2.330 206 L HA 0.546 4.886 4.340 0.000 0.000 0.271 206 L C 1.309 178.194 176.870 0.025 0.000 1.013 206 L CA -1.003 53.829 54.840 -0.013 0.000 0.816 206 L CB 1.698 43.757 42.059 0.001 0.000 1.287 206 L HN 0.206 nan 8.230 nan 0.000 0.435 207 T N -1.846 112.732 114.554 0.040 0.000 2.816 207 T HA 0.371 4.721 4.350 0.000 0.000 0.282 207 T C 1.184 175.928 174.700 0.073 0.000 0.993 207 T CA -0.092 62.049 62.100 0.068 0.000 0.994 207 T CB 1.461 70.364 68.868 0.059 0.000 1.025 207 T HN 0.657 nan 8.240 nan 0.000 0.529 208 A N 0.669 123.538 122.820 0.082 0.000 1.978 208 A HA -0.049 4.271 4.320 0.000 0.000 0.220 208 A C 2.638 180.260 177.584 0.063 0.000 1.170 208 A CA 2.080 54.161 52.037 0.073 0.000 0.636 208 A CB -1.380 17.658 19.000 0.064 0.000 0.810 208 A HN 0.856 nan 8.150 nan 0.000 0.448 209 S N -0.596 115.137 115.700 0.055 0.000 2.368 209 S HA -0.157 4.313 4.470 0.000 0.000 0.224 209 S C 1.700 176.328 174.600 0.046 0.000 1.029 209 S CA 1.532 59.760 58.200 0.047 0.000 0.988 209 S CB -0.432 62.792 63.200 0.039 0.000 0.838 209 S HN 0.560 nan 8.310 nan 0.000 0.462 210 D N 0.913 121.340 120.400 0.044 0.000 2.144 210 D HA -0.019 4.621 4.640 0.000 0.000 0.200 210 D C 1.957 178.285 176.300 0.047 0.000 0.978 210 D CA 1.018 55.040 54.000 0.037 0.000 0.833 210 D CB -0.222 40.595 40.800 0.027 0.000 0.961 210 D HN 0.459 nan 8.370 nan 0.000 0.470 211 M N -0.137 119.503 119.600 0.067 0.000 2.132 211 M HA -0.106 4.374 4.480 0.000 0.000 0.263 211 M C 2.128 178.493 176.300 0.108 0.000 1.065 211 M CA 1.077 56.435 55.300 0.097 0.000 1.122 211 M CB -0.342 32.347 32.600 0.148 0.000 1.365 211 M HN -0.063 nan 8.290 nan 0.000 0.411 212 T N 0.314 114.923 114.554 0.091 0.000 2.684 212 T HA -0.143 4.207 4.350 0.000 0.000 0.267 212 T C 1.779 176.528 174.700 0.080 0.000 1.036 212 T CA 2.045 64.196 62.100 0.086 0.000 1.148 212 T CB -0.504 68.403 68.868 0.065 0.000 0.863 212 T HN 0.403 nan 8.240 nan 0.000 0.436 213 T N 1.368 115.958 114.554 0.061 0.000 2.720 213 T HA -0.122 4.228 4.350 0.000 0.000 0.268 213 T C 2.002 176.740 174.700 0.062 0.000 1.037 213 T CA 1.501 63.630 62.100 0.048 0.000 1.144 213 T CB -0.258 68.629 68.868 0.031 0.000 0.864 213 T HN 0.353 nan 8.240 nan 0.000 0.444 214 E N 0.212 120.451 120.200 0.066 0.000 2.107 214 E HA 0.028 4.378 4.350 0.000 0.000 0.191 214 E C 1.887 178.559 176.600 0.120 0.000 0.982 214 E CA 0.344 56.787 56.400 0.071 0.000 0.809 214 E CB -0.298 29.420 29.700 0.029 0.000 0.756 214 E HN 0.163 nan 8.360 nan 0.000 0.459 215 L N 0.785 122.085 121.223 0.128 0.000 2.093 215 L HA -0.094 4.246 4.340 0.000 0.000 0.208 215 L C 2.047 179.052 176.870 0.225 0.000 1.085 215 L CA 1.694 56.644 54.840 0.182 0.000 0.755 215 L CB -0.554 41.614 42.059 0.182 0.000 0.904 215 L HN 0.136 nan 8.230 nan 0.000 0.435 216 E N -1.036 119.268 120.200 0.173 0.000 2.077 216 E HA -0.190 4.160 4.350 0.000 0.000 0.193 216 E C 2.209 178.944 176.600 0.225 0.000 0.989 216 E CA 1.307 57.817 56.400 0.183 0.000 0.800 216 E CB -0.091 29.668 29.700 0.099 0.000 0.746 216 E HN 0.498 nan 8.360 nan 0.000 0.452 217 A N -0.165 122.755 122.820 0.166 0.000 1.897 217 A HA -0.123 4.198 4.320 0.000 0.000 0.215 217 A C 2.007 179.723 177.584 0.221 0.000 1.181 217 A CA 0.969 53.094 52.037 0.146 0.000 0.620 217 A CB -0.731 18.326 19.000 0.095 0.000 0.821 217 A HN 0.433 nan 8.150 nan 0.000 0.443 218 F N 1.103 121.117 119.950 0.107 0.000 2.171 218 F HA -0.047 4.480 4.527 0.000 0.000 0.300 218 F C 2.373 178.314 175.800 0.236 0.000 1.090 218 F CA 1.044 59.121 58.000 0.129 0.000 1.293 218 F CB -0.195 38.873 39.000 0.113 0.000 1.013 218 F HN 0.228 nan 8.300 nan 0.000 0.486 219 A N -1.626 121.371 122.820 0.295 0.000 2.172 219 A HA -0.156 4.164 4.320 0.000 0.000 0.216 219 A C 1.272 178.900 177.584 0.073 0.000 1.154 219 A CA 1.541 53.684 52.037 0.176 0.000 0.701 219 A CB -0.998 18.108 19.000 0.177 0.000 0.789 219 A HN 0.596 nan 8.150 nan 0.000 0.465 220 H N -1.069 118.024 119.070 0.039 0.000 2.652 220 H HA 0.216 4.772 4.556 0.000 0.000 0.274 220 H C 0.229 175.525 175.328 -0.053 0.000 1.021 220 H CA -0.277 55.775 56.048 0.007 0.000 1.187 220 H CB 0.348 30.119 29.762 0.015 0.000 1.505 220 H HN 0.152 nan 8.280 nan 0.000 0.530 221 R N 2.140 122.599 120.500 -0.069 0.000 2.449 221 R HA 0.009 4.349 4.340 0.000 0.000 0.296 221 R C -1.702 174.455 176.300 -0.240 0.000 1.047 221 R CA -1.166 54.802 56.100 -0.221 0.000 1.018 221 R CB 0.265 30.285 30.300 -0.467 0.000 0.962 221 R HN 0.305 nan 8.270 nan 0.000 0.428 222 P HA -0.118 nan 4.420 nan 0.000 0.220 222 P C 0.282 177.513 177.300 -0.116 0.000 1.148 222 P CA 1.076 64.118 63.100 -0.096 0.000 0.803 222 P CB 0.398 32.063 31.700 -0.059 0.000 0.782 223 E N -1.018 119.069 120.200 -0.189 0.000 2.209 223 E HA -0.199 4.151 4.350 0.000 0.000 0.196 223 E C 2.021 178.558 176.600 -0.105 0.000 0.993 223 E CA 0.866 57.173 56.400 -0.155 0.000 0.819 223 E CB -0.731 28.861 29.700 -0.181 0.000 0.745 223 E HN 0.415 nan 8.360 nan 0.000 0.477 224 H N 0.504 119.505 119.070 -0.115 0.000 2.387 224 H HA -0.082 4.474 4.556 0.000 0.000 0.299 224 H C 1.915 177.203 175.328 -0.065 0.000 1.099 224 H CA 1.185 57.168 56.048 -0.108 0.000 1.315 224 H CB -0.038 29.628 29.762 -0.161 0.000 1.380 224 H HN 0.103 nan 8.280 nan 0.000 0.513 225 K N 0.762 121.196 120.400 0.057 0.000 2.103 225 K HA -0.097 4.223 4.320 0.000 0.000 0.207 225 K C 0.723 177.335 176.600 0.019 0.000 1.048 225 K CA 1.727 58.028 56.287 0.023 0.000 0.930 225 K CB 0.094 32.596 32.500 0.002 0.000 0.716 225 K HN 0.387 nan 8.250 nan 0.000 0.444 226 T N -1.264 113.298 114.554 0.013 0.000 3.260 226 T HA 0.201 4.551 4.350 0.000 0.000 0.254 226 T C 0.083 174.794 174.700 0.019 0.000 0.951 226 T CA -0.607 61.499 62.100 0.010 0.000 0.918 226 T CB 0.503 69.369 68.868 -0.004 0.000 1.098 226 T HN -0.055 nan 8.240 nan 0.000 0.563 227 S N 0.879 116.605 115.700 0.042 0.000 2.634 227 S HA 0.512 4.982 4.470 0.000 0.000 0.296 227 S C -0.214 174.418 174.600 0.053 0.000 1.104 227 S CA -0.615 57.620 58.200 0.059 0.000 0.920 227 S CB 1.631 64.908 63.200 0.128 0.000 1.111 227 S HN 0.435 nan 8.310 nan 0.000 0.493 228 D N 0.229 120.662 120.400 0.055 0.000 2.454 228 D HA 0.237 4.877 4.640 0.000 0.000 0.219 228 D C 0.458 176.777 176.300 0.031 0.000 1.081 228 D CA 0.282 54.310 54.000 0.046 0.000 0.867 228 D CB 0.140 40.972 40.800 0.054 0.000 1.054 228 D HN 0.463 nan 8.370 nan 0.000 0.500 229 S N -2.331 113.427 115.700 0.097 0.000 2.636 229 S HA 0.677 5.147 4.470 0.000 0.000 0.268 229 S C -0.858 173.900 174.600 0.264 0.000 1.159 229 S CA -0.708 57.556 58.200 0.107 0.000 0.815 229 S CB 2.076 65.374 63.200 0.165 0.000 1.130 229 S HN 0.053 nan 8.310 nan 0.000 0.471 230 T N -0.144 114.501 114.554 0.152 0.000 2.821 230 T HA 0.711 5.061 4.350 0.000 0.000 0.306 230 T C -2.281 172.387 174.700 -0.052 0.000 1.313 230 T CA -0.463 61.762 62.100 0.209 0.000 1.012 230 T CB 1.023 70.006 68.868 0.191 0.000 1.298 230 T HN 0.501 nan 8.240 nan 0.000 0.502 231 F N 2.651 122.476 119.950 -0.209 0.000 2.518 231 F HA 0.648 5.175 4.527 0.000 0.000 0.323 231 F C -0.765 174.896 175.800 -0.232 0.000 1.129 231 F CA -0.942 56.894 58.000 -0.274 0.000 0.920 231 F CB 1.740 40.464 39.000 -0.460 0.000 1.160 231 F HN 0.231 nan 8.300 nan 0.000 0.440 232 L N 4.873 126.045 121.223 -0.085 0.000 2.296 232 L HA 0.654 4.994 4.340 0.000 0.000 0.286 232 L C -0.606 176.209 176.870 -0.091 0.000 1.023 232 L CA -0.836 53.904 54.840 -0.167 0.000 0.812 232 L CB 1.507 43.543 42.059 -0.038 0.000 1.223 232 L HN 0.250 nan 8.230 nan 0.000 0.421 233 V N 4.390 124.140 119.914 -0.275 0.000 2.483 233 V HA 0.497 4.617 4.120 0.000 0.000 0.297 233 V C -0.719 175.175 176.094 -0.332 0.000 1.027 233 V CA -0.578 61.636 62.300 -0.144 0.000 0.855 233 V CB 1.747 33.507 31.823 -0.105 0.000 0.995 233 V HN 0.398 nan 8.190 nan 0.000 0.424 234 F N 4.673 124.592 119.950 -0.052 0.000 2.467 234 F HA 0.744 5.271 4.527 0.000 0.000 0.336 234 F C 0.143 175.930 175.800 -0.022 0.000 1.123 234 F CA -0.741 57.236 58.000 -0.039 0.000 0.964 234 F CB 1.953 40.935 39.000 -0.030 0.000 1.136 234 F HN 0.250 nan 8.300 nan 0.000 0.447 235 M N 3.569 123.241 119.600 0.121 0.000 2.106 235 M HA 0.562 5.042 4.480 0.000 0.000 0.288 235 M C -0.544 175.807 176.300 0.086 0.000 0.941 235 M CA -0.279 55.065 55.300 0.074 0.000 0.934 235 M CB 2.113 34.724 32.600 0.018 0.000 1.551 235 M HN 0.612 nan 8.290 nan 0.000 0.437 236 S N 0.106 115.865 115.700 0.098 0.000 2.655 236 S HA 0.461 4.931 4.470 0.000 0.000 0.266 236 S C -1.360 173.273 174.600 0.055 0.000 1.149 236 S CA -0.784 57.510 58.200 0.157 0.000 0.818 236 S CB 1.279 64.621 63.200 0.238 0.000 1.130 236 S HN 0.749 nan 8.310 nan 0.000 0.476 237 H N 0.288 119.409 119.070 0.086 0.000 2.771 237 H HA 0.495 5.051 4.556 0.000 0.000 0.364 237 H C 0.627 175.905 175.328 -0.084 0.000 1.133 237 H CA 1.094 57.077 56.048 -0.109 0.000 1.423 237 H CB 0.678 30.216 29.762 -0.374 0.000 1.425 237 H HN 0.802 nan 8.280 nan 0.000 0.606 238 G N 0.879 109.713 108.800 0.056 0.000 2.690 238 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 238 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 238 G C -0.718 174.150 174.900 -0.054 0.000 1.399 238 G CA -0.687 44.400 45.100 -0.023 0.000 0.890 238 G HN 0.645 nan 8.290 nan 0.000 0.485 239 I N -1.960 118.561 120.570 -0.082 0.000 3.264 239 I HA 0.724 4.894 4.170 0.000 0.000 0.309 239 I C 1.492 177.581 176.117 -0.046 0.000 1.099 239 I CA -1.338 59.925 61.300 -0.062 0.000 0.989 239 I CB 1.779 39.737 38.000 -0.069 0.000 1.250 239 I HN 0.431 nan 8.210 nan 0.000 0.478 240 R N 1.053 121.533 120.500 -0.033 0.000 2.117 240 R HA -0.158 4.182 4.340 0.000 0.000 0.243 240 R C 1.554 177.834 176.300 -0.034 0.000 1.143 240 R CA 2.058 58.140 56.100 -0.029 0.000 0.968 240 R CB -0.654 29.633 30.300 -0.021 0.000 0.863 240 R HN 0.792 nan 8.270 nan 0.000 0.444 241 E N -1.552 118.626 120.200 -0.037 0.000 2.170 241 E HA 0.248 4.598 4.350 0.000 0.000 0.191 241 E C 0.684 177.255 176.600 -0.048 0.000 0.981 241 E CA 1.002 57.380 56.400 -0.037 0.000 0.830 241 E CB 0.340 30.025 29.700 -0.026 0.000 0.775 241 E HN 0.460 nan 8.360 nan 0.000 0.470 242 G N -0.939 107.823 108.800 -0.063 0.000 2.393 242 G HA2 0.349 4.309 3.960 0.000 0.000 0.264 242 G HA3 0.349 4.309 3.960 0.000 0.000 0.264 242 G C -1.482 173.368 174.900 -0.084 0.000 1.221 242 G CA -0.972 44.084 45.100 -0.073 0.000 0.912 242 G HN -0.023 nan 8.290 nan 0.000 0.483 243 I N 0.625 121.145 120.570 -0.083 0.000 2.392 243 I HA 0.389 4.559 4.170 0.000 0.000 0.295 243 I C 0.081 176.174 176.117 -0.039 0.000 0.985 243 I CA -0.555 60.714 61.300 -0.051 0.000 1.221 243 I CB 1.674 39.643 38.000 -0.051 0.000 1.366 243 I HN 0.429 nan 8.210 nan 0.000 0.467 244 C N 5.191 124.479 119.300 -0.021 0.000 2.499 244 C HA 0.536 4.996 4.460 0.000 0.000 0.386 244 C C 1.126 176.233 174.990 0.194 0.000 1.293 244 C CA -0.668 58.334 59.018 -0.026 0.000 1.884 244 C CB -0.484 27.194 27.740 -0.103 0.000 2.509 244 C HN 0.929 nan 8.230 nan 0.000 0.566 245 G N 2.199 111.110 108.800 0.185 0.000 2.537 245 G HA2 0.333 4.293 3.960 0.000 0.000 0.273 245 G HA3 0.333 4.293 3.960 0.000 0.000 0.273 245 G C 0.857 175.962 174.900 0.341 0.000 1.189 245 G CA -0.492 44.740 45.100 0.221 0.000 0.881 245 G HN 0.943 nan 8.290 nan 0.000 0.535 246 K N -0.324 120.200 120.400 0.206 0.000 2.218 246 K HA -0.092 4.228 4.320 0.000 0.000 0.205 246 K C 1.387 178.158 176.600 0.285 0.000 1.046 246 K CA 1.372 57.755 56.287 0.160 0.000 0.933 246 K CB 0.041 32.503 32.500 -0.062 0.000 0.728 246 K HN 0.328 nan 8.250 nan 0.000 0.454 247 K N 0.875 121.405 120.400 0.216 0.000 2.446 247 K HA 0.026 4.346 4.320 0.000 0.000 0.203 247 K C -0.538 176.167 176.600 0.174 0.000 1.027 247 K CA -0.262 56.123 56.287 0.164 0.000 1.166 247 K CB 0.070 32.631 32.500 0.101 0.000 0.869 247 K HN 0.292 nan 8.250 nan 0.000 0.504 248 H N 0.971 120.129 119.070 0.146 0.000 2.764 248 H HA 0.131 4.687 4.556 0.000 0.000 0.341 248 H C -0.282 175.069 175.328 0.038 0.000 1.072 248 H CA 0.022 56.118 56.048 0.080 0.000 1.444 248 H CB 0.667 30.472 29.762 0.072 0.000 1.458 248 H HN 0.080 nan 8.280 nan 0.000 0.572 249 S N 2.211 117.485 115.700 -0.709 0.000 2.596 249 S HA 0.180 4.650 4.470 0.000 0.000 0.270 249 S C 0.637 174.860 174.600 -0.628 0.000 1.155 249 S CA -0.917 56.929 58.200 -0.590 0.000 0.827 249 S CB 1.587 64.650 63.200 -0.230 0.000 1.130 249 S HN 0.805 nan 8.310 nan 0.000 0.467 250 E N 0.149 120.144 120.200 -0.341 0.000 2.153 250 E HA -0.199 4.151 4.350 0.000 0.000 0.194 250 E C 1.541 178.076 176.600 -0.110 0.000 0.988 250 E CA 1.530 57.827 56.400 -0.172 0.000 0.811 250 E CB -0.082 29.562 29.700 -0.093 0.000 0.746 250 E HN 0.665 nan 8.360 nan 0.000 0.466 251 Q N -0.660 119.075 119.800 -0.108 0.000 2.123 251 Q HA -0.005 4.335 4.340 0.000 0.000 0.196 251 Q C 0.369 176.337 176.000 -0.054 0.000 0.958 251 Q CA 0.669 56.434 55.803 -0.063 0.000 0.841 251 Q CB 0.597 29.304 28.738 -0.051 0.000 0.915 251 Q HN 0.014 nan 8.270 nan 0.000 0.455 252 V N 1.868 121.735 119.914 -0.078 0.000 2.266 252 V HA 0.351 4.471 4.120 0.000 0.000 0.271 252 V C -2.549 173.518 176.094 -0.045 0.000 1.032 252 V CA -2.205 60.070 62.300 -0.042 0.000 0.806 252 V CB 0.578 32.388 31.823 -0.023 0.000 1.052 252 V HN -0.021 nan 8.190 nan 0.000 0.449 253 P HA 0.235 nan 4.420 nan 0.000 0.268 253 P C -0.557 176.883 177.300 0.233 0.000 1.204 253 P CA 0.209 63.424 63.100 0.192 0.000 0.768 253 P CB 0.622 32.422 31.700 0.167 0.000 0.842 254 D N 3.521 124.175 120.400 0.422 0.000 2.412 254 D HA 0.293 4.933 4.640 0.000 0.000 0.276 254 D C -1.145 175.229 176.300 0.124 0.000 1.196 254 D CA -0.129 54.004 54.000 0.220 0.000 0.905 254 D CB -0.193 40.737 40.800 0.217 0.000 1.081 254 D HN 0.001 nan 8.370 nan 0.000 0.502 255 I N 2.871 123.478 120.570 0.062 0.000 2.465 255 I HA 0.365 4.535 4.170 0.000 0.000 0.291 255 I C -0.529 175.588 176.117 -0.001 0.000 1.014 255 I CA -1.016 60.275 61.300 -0.014 0.000 1.093 255 I CB 1.642 39.619 38.000 -0.039 0.000 1.267 255 I HN 0.295 nan 8.210 nan 0.000 0.431 256 L N 6.689 127.903 121.223 -0.016 0.000 2.272 256 L HA 0.406 4.746 4.340 0.000 0.000 0.289 256 L C 0.030 176.860 176.870 -0.066 0.000 1.032 256 L CA -0.024 54.799 54.840 -0.028 0.000 0.810 256 L CB 1.030 43.075 42.059 -0.022 0.000 1.205 256 L HN 0.566 nan 8.230 nan 0.000 0.422 257 Q N 2.747 122.516 119.800 -0.051 0.000 2.299 257 Q HA 0.173 4.513 4.340 0.000 0.000 0.246 257 Q C 1.038 176.998 176.000 -0.066 0.000 0.935 257 Q CA -0.056 55.715 55.803 -0.054 0.000 0.887 257 Q CB 1.773 30.493 28.738 -0.030 0.000 1.223 257 Q HN 0.835 nan 8.270 nan 0.000 0.439 258 L N 3.281 124.468 121.223 -0.060 0.000 2.043 258 L HA -0.314 4.027 4.340 0.000 0.000 0.212 258 L C 1.831 178.758 176.870 0.095 0.000 1.075 258 L CA 1.786 56.623 54.840 -0.004 0.000 0.752 258 L CB -0.278 41.775 42.059 -0.010 0.000 0.891 258 L HN 0.771 nan 8.230 nan 0.000 0.432 259 N N 0.116 118.823 118.700 0.011 0.000 2.094 259 N HA -0.257 4.483 4.740 0.000 0.000 0.191 259 N C 1.798 177.358 175.510 0.084 0.000 1.023 259 N CA 1.770 54.831 53.050 0.018 0.000 0.857 259 N CB -0.143 38.329 38.487 -0.024 0.000 1.013 259 N HN 0.603 nan 8.380 nan 0.000 0.426 260 A N 1.414 124.261 122.820 0.046 0.000 1.877 260 A HA -0.119 4.201 4.320 0.000 0.000 0.216 260 A C 2.373 179.996 177.584 0.065 0.000 1.186 260 A CA 1.243 53.307 52.037 0.046 0.000 0.620 260 A CB -0.737 18.275 19.000 0.019 0.000 0.822 260 A HN 0.358 nan 8.150 nan 0.000 0.443 261 I N -1.839 118.751 120.570 0.034 0.000 2.118 261 I HA -0.298 3.872 4.170 0.000 0.000 0.241 261 I C 2.357 178.480 176.117 0.009 0.000 1.070 261 I CA 1.740 63.038 61.300 -0.004 0.000 1.327 261 I CB -0.670 37.227 38.000 -0.172 0.000 1.034 261 I HN 0.273 nan 8.210 nan 0.000 0.405 262 F N 1.154 121.085 119.950 -0.032 0.000 2.102 262 F HA -0.202 4.325 4.527 0.000 0.000 0.298 262 F C 2.466 178.262 175.800 -0.006 0.000 1.105 262 F CA 1.681 59.668 58.000 -0.021 0.000 1.239 262 F CB -0.894 38.086 39.000 -0.034 0.000 0.991 262 F HN 0.100 nan 8.300 nan 0.000 0.474 263 N N -0.102 118.714 118.700 0.194 0.000 2.137 263 N HA -0.208 4.532 4.740 0.000 0.000 0.190 263 N C 1.768 177.327 175.510 0.082 0.000 1.017 263 N CA 1.376 54.492 53.050 0.110 0.000 0.859 263 N CB -0.222 38.314 38.487 0.081 0.000 1.002 263 N HN 0.304 nan 8.380 nan 0.000 0.428 264 M N -0.028 119.620 119.600 0.080 0.000 2.558 264 M HA 0.020 4.500 4.480 0.000 0.000 0.255 264 M C 0.801 177.140 176.300 0.066 0.000 1.113 264 M CA 0.448 55.797 55.300 0.081 0.000 1.097 264 M CB 0.502 33.161 32.600 0.099 0.000 1.426 264 M HN 0.089 nan 8.290 nan 0.000 0.488 265 L N -0.281 120.962 121.223 0.033 0.000 2.858 265 L HA 0.176 4.516 4.340 0.000 0.000 0.251 265 L C 0.860 177.714 176.870 -0.026 0.000 1.149 265 L CA 0.280 55.114 54.840 -0.010 0.000 0.955 265 L CB -0.908 41.113 42.059 -0.064 0.000 1.289 265 L HN 0.405 nan 8.230 nan 0.000 0.542 266 N N -1.267 117.440 118.700 0.012 0.000 2.294 266 N HA -0.042 4.698 4.740 0.000 0.000 0.275 266 N C 0.614 176.121 175.510 -0.004 0.000 1.291 266 N CA 0.144 53.204 53.050 0.017 0.000 0.933 266 N CB 0.451 38.969 38.487 0.051 0.000 1.096 266 N HN -0.204 nan 8.380 nan 0.000 0.525 267 T N -0.960 113.595 114.554 0.002 0.000 3.023 267 T HA -0.068 4.282 4.350 0.000 0.000 0.266 267 T C 1.686 176.382 174.700 -0.007 0.000 1.093 267 T CA 0.732 62.828 62.100 -0.007 0.000 1.129 267 T CB -0.117 68.752 68.868 0.001 0.000 0.899 267 T HN 0.487 nan 8.240 nan 0.000 0.491 268 K N 1.163 121.565 120.400 0.003 0.000 2.062 268 K HA 0.010 4.330 4.320 0.000 0.000 0.205 268 K C 1.584 178.185 176.600 0.001 0.000 1.051 268 K CA 1.207 57.498 56.287 0.006 0.000 0.941 268 K CB 0.001 32.511 32.500 0.016 0.000 0.719 268 K HN 0.283 nan 8.250 nan 0.000 0.440 269 N N -1.318 117.384 118.700 0.003 0.000 2.388 269 N HA 0.018 4.758 4.740 0.000 0.000 0.176 269 N C -0.334 175.148 175.510 -0.046 0.000 1.062 269 N CA 0.040 53.092 53.050 0.003 0.000 0.895 269 N CB 0.873 39.385 38.487 0.043 0.000 1.018 269 N HN 0.015 nan 8.380 nan 0.000 0.456 270 C N 2.153 121.423 119.300 -0.050 0.000 3.335 270 C HA 0.403 4.863 4.460 0.000 0.000 0.217 270 C C -1.628 173.314 174.990 -0.081 0.000 1.330 270 C CA -1.761 57.207 59.018 -0.084 0.000 1.470 270 C CB -0.012 27.682 27.740 -0.077 0.000 1.806 270 C HN 0.269 nan 8.230 nan 0.000 0.468 271 P HA -0.060 nan 4.420 nan 0.000 0.223 271 P C 1.495 178.766 177.300 -0.049 0.000 1.151 271 P CA 1.201 64.269 63.100 -0.053 0.000 0.787 271 P CB 0.228 31.900 31.700 -0.047 0.000 0.788 272 S N 0.208 115.874 115.700 -0.056 0.000 2.399 272 S HA -0.037 4.433 4.470 0.000 0.000 0.231 272 S C 1.700 176.270 174.600 -0.051 0.000 1.022 272 S CA 0.909 59.090 58.200 -0.032 0.000 0.983 272 S CB -0.723 62.483 63.200 0.010 0.000 0.803 272 S HN 0.201 nan 8.310 nan 0.000 0.480 273 L N 1.148 122.306 121.223 -0.108 0.000 2.629 273 L HA 0.178 4.518 4.340 0.000 0.000 0.230 273 L C 0.885 177.701 176.870 -0.090 0.000 1.151 273 L CA -0.101 54.654 54.840 -0.141 0.000 0.924 273 L CB -0.126 41.779 42.059 -0.257 0.000 1.137 273 L HN 0.151 nan 8.230 nan 0.000 0.457 274 K N 1.393 121.761 120.400 -0.054 0.000 2.524 274 K HA -0.133 4.187 4.320 0.000 0.000 0.279 274 K C -0.039 176.557 176.600 -0.008 0.000 0.993 274 K CA 0.523 56.795 56.287 -0.025 0.000 1.030 274 K CB 0.427 32.920 32.500 -0.011 0.000 0.891 274 K HN 0.126 nan 8.250 nan 0.000 0.488 275 D N 1.512 121.921 120.400 0.014 0.000 3.059 275 D HA -0.174 4.466 4.640 0.000 0.000 0.220 275 D C -0.962 175.367 176.300 0.049 0.000 1.169 275 D CA 1.291 55.331 54.000 0.067 0.000 0.902 275 D CB -0.627 40.222 40.800 0.081 0.000 1.116 275 D HN 0.566 nan 8.370 nan 0.000 0.417 276 K N 0.339 120.694 120.400 -0.074 0.000 2.324 276 K HA 0.415 4.735 4.320 0.000 0.000 0.253 276 K C -2.532 173.860 176.600 -0.345 0.000 0.932 276 K CA -1.738 54.430 56.287 -0.199 0.000 0.799 276 K CB 2.515 34.945 32.500 -0.115 0.000 1.154 276 K HN -0.180 nan 8.250 nan 0.000 0.425 277 P HA 0.013 nan 4.420 nan 0.000 0.267 277 P C -1.276 175.820 177.300 -0.339 0.000 1.205 277 P CA -0.034 62.742 63.100 -0.539 0.000 0.765 277 P CB 0.460 31.775 31.700 -0.641 0.000 0.828 278 K N 2.080 122.296 120.400 -0.307 0.000 2.483 278 K HA 0.429 4.749 4.320 0.000 0.000 0.256 278 K C -0.870 175.506 176.600 -0.374 0.000 0.961 278 K CA -0.837 55.267 56.287 -0.304 0.000 0.873 278 K CB 1.727 34.078 32.500 -0.248 0.000 1.107 278 K HN 0.138 nan 8.250 nan 0.000 0.432 279 V N 5.326 124.912 119.914 -0.546 0.000 2.350 279 V HA 0.366 4.486 4.120 0.000 0.000 0.276 279 V C -0.091 175.772 176.094 -0.386 0.000 1.028 279 V CA -0.712 61.231 62.300 -0.595 0.000 0.860 279 V CB 0.585 31.716 31.823 -1.153 0.000 0.990 279 V HN 0.640 nan 8.190 nan 0.000 0.453 280 I N 6.170 126.602 120.570 -0.230 0.000 2.336 280 I HA 0.494 4.664 4.170 0.000 0.000 0.292 280 I C -0.483 175.637 176.117 0.005 0.000 0.991 280 I CA -0.281 60.965 61.300 -0.091 0.000 1.227 280 I CB 1.557 39.457 38.000 -0.166 0.000 1.366 280 I HN 0.426 nan 8.210 nan 0.000 0.466 281 I N 7.330 127.952 120.570 0.088 0.000 2.406 281 I HA 0.427 4.598 4.170 0.000 0.000 0.290 281 I C -0.536 175.671 176.117 0.150 0.000 0.999 281 I CA -0.170 61.189 61.300 0.099 0.000 1.124 281 I CB 1.671 39.730 38.000 0.097 0.000 1.289 281 I HN 0.381 nan 8.210 nan 0.000 0.441 282 I N 5.691 126.324 120.570 0.104 0.000 2.410 282 I HA 0.313 4.483 4.170 0.000 0.000 0.286 282 I C -0.593 175.565 176.117 0.069 0.000 1.009 282 I CA -0.776 60.586 61.300 0.103 0.000 1.111 282 I CB 1.697 39.725 38.000 0.046 0.000 1.262 282 I HN 0.440 nan 8.210 nan 0.000 0.443 283 Q N 6.292 126.136 119.800 0.073 0.000 2.390 283 Q HA 0.801 5.141 4.340 0.000 0.000 0.249 283 Q C -1.136 174.891 176.000 0.044 0.000 0.996 283 Q CA -0.275 55.556 55.803 0.046 0.000 0.899 283 Q CB 1.322 30.081 28.738 0.035 0.000 1.216 283 Q HN 0.795 nan 8.270 nan 0.000 0.465 284 A N 2.555 125.394 122.820 0.033 0.000 2.581 284 A HA 0.475 4.796 4.320 0.000 0.000 0.294 284 A C -0.818 176.782 177.584 0.026 0.000 1.035 284 A CA -0.768 51.289 52.037 0.033 0.000 0.684 284 A CB 0.254 19.274 19.000 0.033 0.000 1.282 284 A HN 0.733 nan 8.150 nan 0.000 0.417 285 C N 0.349 119.670 119.300 0.035 0.000 2.703 285 C HA 0.435 4.895 4.460 0.000 0.000 0.411 285 C C 1.501 176.491 174.990 0.001 0.000 1.290 285 C CA 0.023 59.052 59.018 0.019 0.000 2.054 285 C CB -0.248 27.506 27.740 0.022 0.000 2.732 285 C HN 0.811 nan 8.230 nan 0.000 0.650 286 R N 0.852 121.348 120.500 -0.007 0.000 2.659 286 R HA 0.448 4.788 4.340 0.000 0.000 0.418 286 R C 0.425 176.714 176.300 -0.019 0.000 1.076 286 R CA 0.307 56.397 56.100 -0.016 0.000 1.093 286 R CB 0.573 30.863 30.300 -0.016 0.000 1.400 286 R HN 1.079 nan 8.270 nan 0.000 0.583 287 G N -0.188 108.601 108.800 -0.018 0.000 2.369 287 G HA2 -0.116 3.845 3.960 0.000 0.000 0.295 287 G HA3 -0.116 3.845 3.960 0.000 0.000 0.295 287 G C -0.951 173.940 174.900 -0.015 0.000 1.298 287 G CA -0.682 44.408 45.100 -0.017 0.000 0.940 287 G HN 0.052 nan 8.290 nan 0.000 0.536 288 D N -0.119 120.272 120.400 -0.014 0.000 2.392 288 D HA 0.163 4.803 4.640 0.000 0.000 0.206 288 D C 1.262 177.557 176.300 -0.009 0.000 1.046 288 D CA 0.673 54.665 54.000 -0.013 0.000 0.865 288 D CB 0.424 41.216 40.800 -0.013 0.000 0.969 288 D HN 0.305 nan 8.370 nan 0.000 0.509 289 S N 1.979 117.674 115.700 -0.009 0.000 2.572 289 S HA 0.144 4.614 4.470 0.000 0.000 0.279 289 S C -1.303 173.290 174.600 -0.013 0.000 1.341 289 S CA -0.818 57.377 58.200 -0.008 0.000 1.043 289 S CB 1.264 64.458 63.200 -0.009 0.000 0.887 289 S HN 0.075 nan 8.310 nan 0.000 0.516 290 P HA 0.172 nan 4.420 nan 0.000 0.233 290 P C 0.757 178.031 177.300 -0.043 0.000 1.167 290 P CA 0.557 63.641 63.100 -0.028 0.000 0.770 290 P CB -0.195 31.485 31.700 -0.032 0.000 0.837 291 G N 0.067 108.843 108.800 -0.041 0.000 2.198 291 G HA2 -0.080 3.880 3.960 0.000 0.000 0.257 291 G HA3 -0.080 3.880 3.960 0.000 0.000 0.257 291 G C 0.022 174.879 174.900 -0.070 0.000 1.042 291 G CA 0.110 45.183 45.100 -0.046 0.000 0.791 291 G HN 0.571 nan 8.290 nan 0.000 0.502 292 V N -3.602 116.254 119.914 -0.096 0.000 2.876 292 V HA 0.925 5.045 4.120 0.000 0.000 0.312 292 V C 0.007 176.005 176.094 -0.159 0.000 1.085 292 V CA -0.905 61.299 62.300 -0.159 0.000 0.945 292 V CB 2.082 33.740 31.823 -0.275 0.000 1.017 292 V HN 1.083 nan 8.190 nan 0.000 0.428 293 V N 2.930 122.756 119.914 -0.147 0.000 2.914 293 V HA 0.749 4.869 4.120 0.000 0.000 0.314 293 V C -1.351 174.701 176.094 -0.069 0.000 1.084 293 V CA -0.682 61.582 62.300 -0.060 0.000 0.963 293 V CB 2.326 34.170 31.823 0.035 0.000 1.025 293 V HN 1.002 nan 8.190 nan 0.000 0.432 294 W N 4.948 126.321 121.300 0.121 0.000 2.448 294 W HA 0.717 5.377 4.660 -0.000 0.000 0.339 294 W C -0.473 176.185 176.519 0.232 0.000 1.124 294 W CA -0.358 57.062 57.345 0.125 0.000 1.262 294 W CB 1.260 30.736 29.460 0.026 0.000 1.251 294 W HN 0.588 nan 8.180 nan 0.000 0.597 295 F N -0.875 119.232 119.950 0.261 0.000 2.654 295 F HA 0.609 5.136 4.527 0.000 0.000 0.308 295 F C -0.958 174.921 175.800 0.131 0.000 1.108 295 F CA -2.396 55.692 58.000 0.148 0.000 0.957 295 F CB 0.949 40.001 39.000 0.085 0.000 1.309 295 F HN 0.152 nan 8.300 nan 0.000 0.446 296 K N 2.459 122.915 120.400 0.093 0.000 2.368 296 K HA 0.220 4.540 4.320 0.000 0.000 0.282 296 K C -0.440 176.151 176.600 -0.015 0.000 1.035 296 K CA -0.199 56.079 56.287 -0.015 0.000 0.973 296 K CB 0.313 32.843 32.500 0.049 0.000 0.957 296 K HN 0.775 nan 8.250 nan 0.000 0.474 297 D N 0.000 120.320 120.400 -0.134 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 297 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683