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 1rwk_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WKQKSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.698 174.700 -0.004 0.000 1.109 125 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 126 S N 1.337 117.034 115.700 -0.004 0.000 2.575 126 S HA 0.104 4.574 4.470 0.000 0.000 0.215 126 S C 1.971 176.567 174.600 -0.007 0.000 0.966 126 S CA 0.841 59.037 58.200 -0.006 0.000 0.911 126 S CB -0.220 62.977 63.200 -0.005 0.000 0.780 126 S HN 1.022 nan 8.310 nan 0.000 0.514 127 S N 0.884 116.580 115.700 -0.006 0.000 2.522 127 S HA 0.254 4.724 4.470 0.000 0.000 0.227 127 S C 1.189 175.784 174.600 -0.008 0.000 0.986 127 S CA 0.142 58.338 58.200 -0.007 0.000 0.929 127 S CB -0.841 62.356 63.200 -0.006 0.000 0.769 127 S HN 0.645 nan 8.310 nan 0.000 0.529 128 G N 1.249 110.044 108.800 -0.008 0.000 2.621 128 G HA2 0.363 4.323 3.960 0.000 0.000 0.271 128 G HA3 0.363 4.323 3.960 0.000 0.000 0.271 128 G C 0.934 175.828 174.900 -0.011 0.000 1.236 128 G CA -0.011 45.083 45.100 -0.010 0.000 0.958 128 G HN 0.466 nan 8.290 nan 0.000 0.512 129 S N -1.291 114.401 115.700 -0.013 0.000 2.447 129 S HA -0.077 4.393 4.470 0.000 0.000 0.233 129 S C 1.562 176.154 174.600 -0.014 0.000 1.006 129 S CA 1.666 59.857 58.200 -0.015 0.000 0.957 129 S CB -0.107 63.082 63.200 -0.018 0.000 0.773 129 S HN 0.556 nan 8.310 nan 0.000 0.507 130 E N 1.322 121.514 120.200 -0.012 0.000 2.489 130 E HA 0.381 4.732 4.350 0.000 0.000 0.193 130 E C 1.564 178.158 176.600 -0.010 0.000 1.057 130 E CA 0.362 56.755 56.400 -0.010 0.000 0.866 130 E CB -0.216 29.479 29.700 -0.008 0.000 0.916 130 E HN 0.583 nan 8.360 nan 0.000 0.500 131 G N 2.073 110.867 108.800 -0.010 0.000 2.660 131 G HA2 -0.446 3.514 3.960 0.000 0.000 0.321 131 G HA3 -0.446 3.514 3.960 0.000 0.000 0.321 131 G C 0.858 175.753 174.900 -0.008 0.000 1.246 131 G CA 0.585 45.679 45.100 -0.010 0.000 1.000 131 G HN 0.338 nan 8.290 nan 0.000 0.550 132 N N 0.586 119.281 118.700 -0.009 0.000 2.398 132 N HA 0.118 4.858 4.740 0.000 0.000 0.188 132 N C 0.755 176.263 175.510 -0.004 0.000 1.122 132 N CA 0.640 53.686 53.050 -0.006 0.000 0.866 132 N CB 0.363 38.845 38.487 -0.007 0.000 0.970 132 N HN 0.362 nan 8.380 nan 0.000 0.462 133 V N 2.210 122.121 119.914 -0.005 0.000 2.446 133 V HA 0.010 4.130 4.120 0.000 0.000 0.276 133 V C 0.978 177.074 176.094 0.004 0.000 1.030 133 V CA -0.399 61.900 62.300 -0.001 0.000 1.033 133 V CB 0.515 32.337 31.823 -0.002 0.000 0.993 133 V HN 0.023 nan 8.190 nan 0.000 0.477 134 K N 3.772 124.177 120.400 0.008 0.000 2.451 134 K HA 0.124 4.444 4.320 0.000 0.000 0.280 134 K C -0.461 176.147 176.600 0.013 0.000 1.020 134 K CA -0.504 55.789 56.287 0.010 0.000 1.008 134 K CB 0.399 32.907 32.500 0.013 0.000 0.917 134 K HN 0.343 nan 8.250 nan 0.000 0.478 135 L N 3.673 124.902 121.223 0.010 0.000 2.371 135 L HA 0.093 4.434 4.340 0.000 0.000 0.272 135 L C -0.023 176.856 176.870 0.015 0.000 1.124 135 L CA 0.062 54.908 54.840 0.010 0.000 0.816 135 L CB 0.953 43.014 42.059 0.004 0.000 1.129 135 L HN 0.676 nan 8.230 nan 0.000 0.448 136 C N 3.749 123.060 119.300 0.018 0.000 2.394 136 C HA 0.539 4.999 4.460 0.000 0.000 0.362 136 C C 0.942 175.941 174.990 0.014 0.000 1.268 136 C CA -0.771 58.260 59.018 0.023 0.000 1.828 136 C CB -0.950 26.809 27.740 0.032 0.000 2.442 136 C HN 0.921 nan 8.230 nan 0.000 0.549 137 S N 5.200 120.909 115.700 0.014 0.000 2.614 137 S HA 0.292 4.762 4.470 0.000 0.000 0.265 137 S C 0.942 175.547 174.600 0.007 0.000 1.303 137 S CA -0.537 57.668 58.200 0.008 0.000 1.000 137 S CB 0.680 63.886 63.200 0.010 0.000 0.935 137 S HN 0.756 nan 8.310 nan 0.000 0.551 138 L N 1.003 122.226 121.223 0.000 0.000 2.083 138 L HA -0.084 4.256 4.340 0.000 0.000 0.209 138 L C 2.599 179.473 176.870 0.007 0.000 1.083 138 L CA 1.639 56.476 54.840 -0.005 0.000 0.752 138 L CB -0.648 41.404 42.059 -0.012 0.000 0.899 138 L HN 0.750 nan 8.230 nan 0.000 0.433 139 E N -0.391 119.817 120.200 0.012 0.000 2.106 139 E HA -0.212 4.139 4.350 0.000 0.000 0.192 139 E C 2.064 178.683 176.600 0.032 0.000 0.984 139 E CA 1.100 57.513 56.400 0.021 0.000 0.806 139 E CB -0.137 29.574 29.700 0.018 0.000 0.750 139 E HN 0.460 nan 8.360 nan 0.000 0.458 140 E N 0.397 120.616 120.200 0.031 0.000 2.072 140 E HA -0.123 4.228 4.350 0.000 0.000 0.191 140 E C 2.067 178.702 176.600 0.059 0.000 0.985 140 E CA 0.936 57.361 56.400 0.042 0.000 0.801 140 E CB -0.132 29.590 29.700 0.036 0.000 0.750 140 E HN 0.296 nan 8.360 nan 0.000 0.452 141 A N 0.899 123.748 122.820 0.048 0.000 1.969 141 A HA -0.176 4.144 4.320 0.000 0.000 0.218 141 A C 2.074 179.712 177.584 0.091 0.000 1.169 141 A CA 1.010 53.082 52.037 0.058 0.000 0.635 141 A CB -0.167 18.837 19.000 0.007 0.000 0.810 141 A HN 0.111 nan 8.150 nan 0.000 0.445 142 Q N -0.910 118.933 119.800 0.071 0.000 2.187 142 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 142 Q C 2.249 178.335 176.000 0.144 0.000 0.957 142 Q CA 0.629 56.495 55.803 0.104 0.000 0.857 142 Q CB -0.212 28.561 28.738 0.058 0.000 0.929 142 Q HN 0.563 nan 8.270 nan 0.000 0.453 143 R N 0.589 121.151 120.500 0.105 0.000 2.090 143 R HA -0.009 4.331 4.340 0.000 0.000 0.228 143 R C 2.194 178.556 176.300 0.102 0.000 1.110 143 R CA 0.639 56.792 56.100 0.088 0.000 0.973 143 R CB -0.258 30.078 30.300 0.060 0.000 0.869 143 R HN 0.246 nan 8.270 nan 0.000 0.440 144 I N -0.612 120.035 120.570 0.128 0.000 2.252 144 I HA -0.284 3.886 4.170 0.000 0.000 0.245 144 I C 2.299 178.519 176.117 0.171 0.000 1.102 144 I CA 1.030 62.411 61.300 0.134 0.000 1.385 144 I CB -0.330 37.761 38.000 0.151 0.000 1.064 144 I HN 0.337 nan 8.210 nan 0.000 0.414 145 W N 1.821 123.129 121.300 0.014 0.000 2.595 145 W HA -0.115 4.545 4.660 0.000 0.000 0.257 145 W C 2.204 178.726 176.519 0.005 0.000 1.267 145 W CA 1.093 58.444 57.345 0.010 0.000 1.300 145 W CB 0.203 29.670 29.460 0.012 0.000 1.120 145 W HN 0.134 nan 8.180 nan 0.000 0.618 146 K N -0.401 120.075 120.400 0.126 0.000 2.172 146 K HA -0.091 4.229 4.320 0.000 0.000 0.203 146 K C 2.120 178.715 176.600 -0.008 0.000 1.040 146 K CA 0.377 56.694 56.287 0.050 0.000 0.974 146 K CB -0.296 32.250 32.500 0.078 0.000 0.857 146 K HN -0.087 nan 8.250 nan 0.000 0.464 147 Q N 1.157 120.961 119.800 0.006 0.000 2.030 147 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 147 Q C 0.010 175.986 176.000 -0.041 0.000 0.986 147 Q CA 1.563 57.360 55.803 -0.009 0.000 0.843 147 Q CB 0.193 28.934 28.738 0.006 0.000 0.904 147 Q HN 0.038 nan 8.270 nan 0.000 0.420 148 K N -0.019 120.344 120.400 -0.062 0.000 2.098 148 K HA 0.192 4.512 4.320 0.000 0.000 0.261 148 K C 0.104 176.596 176.600 -0.181 0.000 0.987 148 K CA -0.513 55.713 56.287 -0.102 0.000 0.916 148 K CB 1.657 34.103 32.500 -0.091 0.000 1.039 148 K HN 0.011 nan 8.250 nan 0.000 0.455 149 S N 0.580 116.170 115.700 -0.182 0.000 2.329 149 S HA 0.093 4.563 4.470 0.000 0.000 0.234 149 S C 0.499 174.891 174.600 -0.347 0.000 1.288 149 S CA -0.345 57.721 58.200 -0.222 0.000 0.988 149 S CB 0.139 63.248 63.200 -0.152 0.000 0.924 149 S HN 0.710 nan 8.310 nan 0.000 0.479 150 A N 0.497 123.141 122.820 -0.293 0.000 3.117 150 A HA 0.305 4.625 4.320 0.000 0.000 0.255 150 A C 0.139 177.562 177.584 -0.268 0.000 1.583 150 A CA -0.093 51.747 52.037 -0.327 0.000 1.234 150 A CB -0.795 18.080 19.000 -0.208 0.000 1.076 150 A HN 0.626 nan 8.150 nan 0.000 0.653 151 E N 0.017 120.046 120.200 -0.286 0.000 3.157 151 E HA 0.322 4.672 4.350 0.000 0.000 0.203 151 E C -1.052 175.393 176.600 -0.258 0.000 0.982 151 E CA 0.027 56.280 56.400 -0.244 0.000 1.217 151 E CB 0.575 30.167 29.700 -0.180 0.000 1.123 151 E HN 0.658 nan 8.360 nan 0.000 0.457 152 I N 0.629 121.026 120.570 -0.289 0.000 2.569 152 I HA 0.268 4.439 4.170 0.000 0.000 0.296 152 I C -0.484 175.593 176.117 -0.066 0.000 1.028 152 I CA -1.063 60.145 61.300 -0.153 0.000 1.082 152 I CB 1.161 39.097 38.000 -0.106 0.000 1.264 152 I HN 0.006 nan 8.210 nan 0.000 0.429 153 Y N 6.039 126.397 120.300 0.097 0.000 2.526 153 Y HA 0.132 4.682 4.550 0.000 0.000 0.330 153 Y C -1.669 174.362 175.900 0.218 0.000 1.156 153 Y CA -1.318 56.856 58.100 0.123 0.000 1.419 153 Y CB -0.213 38.304 38.460 0.095 0.000 1.250 153 Y HN 0.309 nan 8.280 nan 0.000 0.540 154 P HA 0.135 nan 4.420 nan 0.000 0.271 154 P C -0.751 176.669 177.300 0.201 0.000 1.216 154 P CA -0.054 63.237 63.100 0.318 0.000 0.776 154 P CB 1.104 32.948 31.700 0.240 0.000 0.881 155 I N 2.973 123.606 120.570 0.105 0.000 2.377 155 I HA 0.277 4.447 4.170 0.000 0.000 0.293 155 I C 0.839 176.953 176.117 -0.005 0.000 0.987 155 I CA -0.741 60.583 61.300 0.041 0.000 1.185 155 I CB 1.077 39.080 38.000 0.005 0.000 1.341 155 I HN 0.300 nan 8.210 nan 0.000 0.455 156 M N 4.181 123.779 119.600 -0.002 0.000 2.228 156 M HA 0.135 4.615 4.480 0.000 0.000 0.326 156 M C 0.144 176.420 176.300 -0.041 0.000 1.122 156 M CA -0.258 55.032 55.300 -0.017 0.000 1.161 156 M CB 0.346 32.941 32.600 -0.009 0.000 1.437 156 M HN 0.446 nan 8.290 nan 0.000 0.465 157 D N 2.152 122.528 120.400 -0.041 0.000 2.531 157 D HA -0.075 4.565 4.640 0.000 0.000 0.239 157 D C 0.675 176.946 176.300 -0.050 0.000 1.144 157 D CA 0.639 54.611 54.000 -0.048 0.000 0.869 157 D CB 0.797 41.573 40.800 -0.039 0.000 1.160 157 D HN 0.519 nan 8.370 nan 0.000 0.484 158 K N 1.776 122.143 120.400 -0.055 0.000 2.152 158 K HA -0.182 4.138 4.320 0.000 0.000 0.206 158 K C 1.951 178.521 176.600 -0.049 0.000 1.048 158 K CA 1.423 57.676 56.287 -0.057 0.000 0.933 158 K CB 0.089 32.556 32.500 -0.055 0.000 0.721 158 K HN 0.442 nan 8.250 nan 0.000 0.447 159 S N -0.221 115.454 115.700 -0.042 0.000 2.383 159 S HA -0.121 4.349 4.470 0.000 0.000 0.227 159 S C 1.943 176.523 174.600 -0.033 0.000 1.026 159 S CA 1.525 59.704 58.200 -0.035 0.000 0.981 159 S CB -0.152 63.030 63.200 -0.031 0.000 0.818 159 S HN 0.394 nan 8.310 nan 0.000 0.472 160 S N 1.476 117.156 115.700 -0.033 0.000 2.506 160 S HA 0.210 4.680 4.470 0.000 0.000 0.219 160 S C 0.812 175.393 174.600 -0.032 0.000 1.031 160 S CA -0.725 57.457 58.200 -0.029 0.000 0.911 160 S CB -0.492 62.694 63.200 -0.024 0.000 0.812 160 S HN 0.747 nan 8.310 nan 0.000 0.497 161 R N 2.103 122.580 120.500 -0.039 0.000 2.643 161 R HA 0.314 4.654 4.340 0.000 0.000 0.270 161 R C -0.813 175.458 176.300 -0.049 0.000 1.061 161 R CA 0.572 56.646 56.100 -0.042 0.000 1.107 161 R CB -0.230 30.039 30.300 -0.051 0.000 0.999 161 R HN 0.176 nan 8.270 nan 0.000 0.460 162 T N 0.681 115.210 114.554 -0.043 0.000 3.327 162 T HA 0.301 4.651 4.350 0.000 0.000 0.373 162 T C -0.084 174.597 174.700 -0.031 0.000 1.589 162 T CA -0.909 61.164 62.100 -0.044 0.000 1.497 162 T CB 0.248 69.087 68.868 -0.048 0.000 1.032 162 T HN 0.553 nan 8.240 nan 0.000 0.640 163 R N 1.374 121.843 120.500 -0.051 0.000 2.489 163 R HA 0.470 4.810 4.340 0.000 0.000 0.287 163 R C -0.770 175.623 176.300 0.156 0.000 1.053 163 R CA -0.516 55.580 56.100 -0.008 0.000 1.036 163 R CB 0.426 30.501 30.300 -0.375 0.000 0.966 163 R HN 0.336 nan 8.270 nan 0.000 0.432 164 L N 1.910 123.336 121.223 0.338 0.000 2.362 164 L HA 0.660 5.001 4.340 0.000 0.000 0.271 164 L C -0.678 176.570 176.870 0.631 0.000 1.002 164 L CA -0.286 54.783 54.840 0.380 0.000 0.818 164 L CB 2.034 44.151 42.059 0.097 0.000 1.298 164 L HN 0.790 nan 8.230 nan 0.000 0.420 165 A N 2.979 126.089 122.820 0.484 0.000 2.515 165 A HA 0.839 5.160 4.320 0.000 0.000 0.298 165 A C -1.980 175.569 177.584 -0.059 0.000 1.059 165 A CA -0.471 51.712 52.037 0.242 0.000 0.698 165 A CB 1.706 20.735 19.000 0.047 0.000 1.289 165 A HN 0.573 nan 8.150 nan 0.000 0.404 166 L N 2.057 123.018 121.223 -0.437 0.000 2.381 166 L HA 0.750 5.090 4.340 0.000 0.000 0.274 166 L C -1.367 175.223 176.870 -0.466 0.000 0.988 166 L CA -0.239 54.232 54.840 -0.615 0.000 0.824 166 L CB 1.265 42.595 42.059 -1.216 0.000 1.263 166 L HN 0.595 nan 8.230 nan 0.000 0.410 167 I N 6.300 126.658 120.570 -0.352 0.000 2.362 167 I HA 0.405 4.575 4.170 0.000 0.000 0.289 167 I C -0.629 175.283 176.117 -0.341 0.000 0.994 167 I CA -0.375 60.728 61.300 -0.329 0.000 1.158 167 I CB 1.536 39.414 38.000 -0.203 0.000 1.315 167 I HN 0.493 nan 8.210 nan 0.000 0.451 168 I N 6.282 126.582 120.570 -0.449 0.000 2.330 168 I HA 0.288 4.458 4.170 0.000 0.000 0.289 168 I C -0.546 175.467 176.117 -0.174 0.000 1.001 168 I CA -0.376 60.737 61.300 -0.312 0.000 1.193 168 I CB 1.544 39.328 38.000 -0.360 0.000 1.345 168 I HN 0.550 nan 8.210 nan 0.000 0.461 169 C N 6.633 125.863 119.300 -0.116 0.000 2.346 169 C HA 0.430 4.890 4.460 0.000 0.000 0.326 169 C C -0.284 174.657 174.990 -0.081 0.000 1.224 169 C CA -0.631 58.345 59.018 -0.070 0.000 1.408 169 C CB -0.062 27.636 27.740 -0.071 0.000 2.089 169 C HN 0.789 nan 8.230 nan 0.000 0.456 170 N N 3.824 122.488 118.700 -0.061 0.000 2.426 170 N HA 0.241 4.981 4.740 0.000 0.000 0.257 170 N C 0.513 175.898 175.510 -0.209 0.000 1.002 170 N CA -0.082 52.834 53.050 -0.225 0.000 0.942 170 N CB 1.437 39.781 38.487 -0.239 0.000 1.112 170 N HN 0.904 nan 8.380 nan 0.000 0.499 171 E N 2.448 122.484 120.200 -0.273 0.000 2.306 171 E HA 0.060 4.410 4.350 0.000 0.000 0.201 171 E C -0.297 176.266 176.600 -0.062 0.000 0.874 171 E CA 0.213 56.571 56.400 -0.071 0.000 0.972 171 E CB 0.443 30.116 29.700 -0.045 0.000 0.957 171 E HN 0.424 nan 8.360 nan 0.000 0.492 172 E N 0.149 120.203 120.200 -0.243 0.000 2.133 172 E HA 0.349 4.699 4.350 0.000 0.000 0.274 172 E C -1.485 174.950 176.600 -0.275 0.000 0.930 172 E CA -0.513 55.818 56.400 -0.114 0.000 0.770 172 E CB 0.876 30.536 29.700 -0.067 0.000 1.104 172 E HN 0.064 nan 8.360 nan 0.000 0.403 173 F N 1.601 121.593 119.950 0.070 0.000 2.556 173 F HA 0.257 4.785 4.527 0.000 0.000 0.327 173 F C 1.134 176.966 175.800 0.053 0.000 1.059 173 F CA -0.750 57.297 58.000 0.078 0.000 0.953 173 F CB 1.388 40.461 39.000 0.121 0.000 1.227 173 F HN 0.418 nan 8.300 nan 0.000 0.478 174 D N -0.036 120.508 120.400 0.240 0.000 2.097 174 D HA -0.085 4.556 4.640 0.000 0.000 0.197 174 D C 1.565 177.933 176.300 0.113 0.000 0.984 174 D CA 1.644 55.724 54.000 0.133 0.000 0.826 174 D CB 0.096 40.955 40.800 0.099 0.000 0.973 174 D HN 0.385 nan 8.370 nan 0.000 0.460 175 S N -0.633 115.139 115.700 0.120 0.000 2.731 175 S HA 0.224 4.694 4.470 0.000 0.000 0.244 175 S C 1.006 175.616 174.600 0.017 0.000 1.084 175 S CA -0.419 57.809 58.200 0.046 0.000 0.877 175 S CB 0.691 63.889 63.200 -0.002 0.000 0.798 175 S HN 0.224 nan 8.310 nan 0.000 0.496 176 I N 1.471 122.038 120.570 -0.004 0.000 2.764 176 I HA 0.435 4.605 4.170 0.000 0.000 0.294 176 I C -2.831 173.238 176.117 -0.081 0.000 1.045 176 I CA -2.526 58.678 61.300 -0.160 0.000 1.340 176 I CB -0.378 37.368 38.000 -0.424 0.000 1.436 176 I HN -0.137 nan 8.210 nan 0.000 0.567 177 P HA 0.015 nan 4.420 nan 0.000 0.267 177 P C -0.589 176.845 177.300 0.224 0.000 1.201 177 P CA -0.190 62.940 63.100 0.049 0.000 0.775 177 P CB 0.390 32.103 31.700 0.021 0.000 0.854 178 R N 2.670 123.296 120.500 0.209 0.000 2.389 178 R HA 0.109 4.449 4.340 0.000 0.000 0.295 178 R C 0.261 176.687 176.300 0.209 0.000 1.075 178 R CA -0.085 56.162 56.100 0.245 0.000 1.005 178 R CB 0.304 30.693 30.300 0.150 0.000 0.987 178 R HN 0.427 nan 8.270 nan 0.000 0.452 179 R N 2.698 123.329 120.500 0.219 0.000 4.164 179 R HA 0.080 4.420 4.340 0.000 0.000 0.195 179 R C -0.258 176.076 176.300 0.057 0.000 1.712 179 R CA 0.000 56.155 56.100 0.090 0.000 1.457 179 R CB 0.071 30.404 30.300 0.055 0.000 1.387 179 R HN 0.490 nan 8.270 nan 0.000 0.785 180 T N 0.379 114.966 114.554 0.056 0.000 2.902 180 T HA 0.162 4.512 4.350 0.000 0.000 0.301 180 T C 1.408 176.120 174.700 0.019 0.000 1.012 180 T CA 0.936 63.057 62.100 0.036 0.000 1.151 180 T CB 1.120 70.010 68.868 0.036 0.000 0.946 180 T HN 0.805 nan 8.240 nan 0.000 0.542 181 G N 1.734 110.541 108.800 0.012 0.000 2.179 181 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 181 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 181 G C 1.077 175.975 174.900 -0.003 0.000 0.990 181 G CA 0.139 45.241 45.100 0.004 0.000 0.646 181 G HN 1.014 nan 8.290 nan 0.000 0.517 182 A N 0.080 122.899 122.820 -0.002 0.000 1.972 182 A HA 0.174 4.495 4.320 0.000 0.000 0.219 182 A C 1.939 179.513 177.584 -0.017 0.000 1.169 182 A CA 2.347 54.377 52.037 -0.011 0.000 0.635 182 A CB -0.296 18.700 19.000 -0.008 0.000 0.810 182 A HN 0.535 nan 8.150 nan 0.000 0.446 183 E N -0.169 120.022 120.200 -0.015 0.000 2.085 183 E HA -0.130 4.220 4.350 0.000 0.000 0.194 183 E C 1.945 178.533 176.600 -0.019 0.000 0.994 183 E CA 1.380 57.769 56.400 -0.018 0.000 0.801 183 E CB -0.400 29.292 29.700 -0.014 0.000 0.743 183 E HN 0.317 nan 8.360 nan 0.000 0.453 184 V N 1.423 121.328 119.914 -0.015 0.000 2.343 184 V HA -0.257 3.863 4.120 0.000 0.000 0.247 184 V C 1.628 177.710 176.094 -0.020 0.000 1.051 184 V CA 2.070 64.361 62.300 -0.015 0.000 1.036 184 V CB -0.526 31.290 31.823 -0.010 0.000 0.654 184 V HN 0.260 nan 8.190 nan 0.000 0.451 185 D N 0.134 120.522 120.400 -0.021 0.000 2.097 185 D HA -0.108 4.532 4.640 0.000 0.000 0.197 185 D C 2.108 178.386 176.300 -0.035 0.000 0.984 185 D CA 1.384 55.369 54.000 -0.025 0.000 0.826 185 D CB -0.194 40.593 40.800 -0.022 0.000 0.973 185 D HN 0.403 nan 8.370 nan 0.000 0.460 186 I N 1.050 121.597 120.570 -0.038 0.000 2.127 186 I HA -0.267 3.903 4.170 0.000 0.000 0.241 186 I C 2.447 178.536 176.117 -0.046 0.000 1.075 186 I CA 1.191 62.462 61.300 -0.049 0.000 1.334 186 I CB -0.542 37.429 38.000 -0.048 0.000 1.040 186 I HN -0.032 nan 8.210 nan 0.000 0.405 187 T N 0.548 115.080 114.554 -0.037 0.000 2.635 187 T HA -0.178 4.172 4.350 0.000 0.000 0.267 187 T C 1.928 176.607 174.700 -0.036 0.000 1.040 187 T CA 1.749 63.829 62.100 -0.033 0.000 1.156 187 T CB -0.931 67.921 68.868 -0.025 0.000 0.863 187 T HN 0.612 nan 8.240 nan 0.000 0.430 188 G N 1.526 110.306 108.800 -0.034 0.000 2.459 188 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 188 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 188 G C 1.555 176.426 174.900 -0.049 0.000 1.183 188 G CA 0.921 46.000 45.100 -0.035 0.000 0.776 188 G HN 0.274 nan 8.290 nan 0.000 0.552 189 M N 0.592 120.158 119.600 -0.057 0.000 2.099 189 M HA -0.016 4.464 4.480 0.000 0.000 0.262 189 M C 2.763 179.008 176.300 -0.092 0.000 1.067 189 M CA 1.373 56.626 55.300 -0.080 0.000 1.124 189 M CB -1.645 30.907 32.600 -0.079 0.000 1.353 189 M HN 0.168 nan 8.290 nan 0.000 0.410 190 T N 1.066 115.575 114.554 -0.074 0.000 2.635 190 T HA -0.166 4.184 4.350 0.000 0.000 0.267 190 T C 1.905 176.573 174.700 -0.053 0.000 1.040 190 T CA 1.413 63.474 62.100 -0.065 0.000 1.156 190 T CB -0.080 68.757 68.868 -0.052 0.000 0.863 190 T HN 0.188 nan 8.240 nan 0.000 0.430 191 M N 0.522 120.094 119.600 -0.047 0.000 2.117 191 M HA 0.056 4.536 4.480 0.000 0.000 0.262 191 M C 2.349 178.622 176.300 -0.045 0.000 1.065 191 M CA 1.101 56.379 55.300 -0.037 0.000 1.114 191 M CB -1.561 31.021 32.600 -0.031 0.000 1.361 191 M HN 0.223 nan 8.290 nan 0.000 0.408 192 L N 0.632 121.817 121.223 -0.063 0.000 2.012 192 L HA -0.160 4.180 4.340 0.000 0.000 0.210 192 L C 2.173 178.978 176.870 -0.109 0.000 1.073 192 L CA 1.794 56.584 54.840 -0.083 0.000 0.748 192 L CB -0.765 41.234 42.059 -0.101 0.000 0.891 192 L HN 0.241 nan 8.230 nan 0.000 0.431 193 L N -1.110 120.025 121.223 -0.147 0.000 2.141 193 L HA -0.186 4.154 4.340 0.000 0.000 0.209 193 L C 2.650 179.541 176.870 0.036 0.000 1.094 193 L CA 1.115 55.855 54.840 -0.166 0.000 0.763 193 L CB -0.564 41.343 42.059 -0.254 0.000 0.908 193 L HN 0.432 nan 8.230 nan 0.000 0.437 194 Q N -0.162 119.643 119.800 0.009 0.000 2.079 194 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 194 Q C 1.990 177.998 176.000 0.013 0.000 0.974 194 Q CA 1.175 56.993 55.803 0.025 0.000 0.840 194 Q CB -0.026 28.713 28.738 0.002 0.000 0.898 194 Q HN 0.527 nan 8.270 nan 0.000 0.430 195 N N 0.688 119.385 118.700 -0.004 0.000 2.149 195 N HA -0.135 4.605 4.740 0.000 0.000 0.188 195 N C 1.534 177.045 175.510 0.002 0.000 1.019 195 N CA 1.028 54.073 53.050 -0.008 0.000 0.857 195 N CB -0.103 38.374 38.487 -0.018 0.000 0.997 195 N HN 0.257 nan 8.380 nan 0.000 0.426 196 L N -0.533 120.707 121.223 0.029 0.000 2.599 196 L HA 0.160 4.500 4.340 0.000 0.000 0.230 196 L C 1.117 177.987 176.870 0.001 0.000 1.141 196 L CA 0.267 55.148 54.840 0.069 0.000 0.877 196 L CB -0.146 41.990 42.059 0.128 0.000 1.009 196 L HN 0.231 nan 8.230 nan 0.000 0.447 197 G N -1.383 107.394 108.800 -0.038 0.000 2.138 197 G HA2 -0.265 3.695 3.960 0.000 0.000 0.193 197 G HA3 -0.265 3.695 3.960 0.000 0.000 0.193 197 G C -0.238 174.501 174.900 -0.268 0.000 0.998 197 G CA -0.659 44.338 45.100 -0.172 0.000 0.668 197 G HN 0.208 nan 8.290 nan 0.000 0.516 198 Y N 1.387 121.678 120.300 -0.015 0.000 2.342 198 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 198 Y C 0.937 176.842 175.900 0.008 0.000 1.067 198 Y CA -0.537 57.573 58.100 0.017 0.000 1.128 198 Y CB 1.802 40.277 38.460 0.025 0.000 1.200 198 Y HN 0.092 nan 8.280 nan 0.000 0.464 199 S N 2.639 118.432 115.700 0.156 0.000 2.474 199 S HA 0.357 4.827 4.470 0.000 0.000 0.276 199 S C -0.419 174.259 174.600 0.129 0.000 1.227 199 S CA -0.714 57.547 58.200 0.102 0.000 1.050 199 S CB 0.239 63.476 63.200 0.063 0.000 0.939 199 S HN 0.373 nan 8.310 nan 0.000 0.490 200 V N 3.890 123.848 119.914 0.074 0.000 2.370 200 V HA 0.288 4.408 4.120 0.000 0.000 0.283 200 V C 0.076 176.178 176.094 0.013 0.000 1.023 200 V CA -0.850 61.473 62.300 0.039 0.000 0.857 200 V CB 1.482 33.302 31.823 -0.005 0.000 0.985 200 V HN 0.711 nan 8.190 nan 0.000 0.443 201 D N 3.507 123.909 120.400 0.002 0.000 2.249 201 D HA 0.417 5.057 4.640 0.000 0.000 0.246 201 D C -0.764 175.479 176.300 -0.094 0.000 1.114 201 D CA 0.062 54.046 54.000 -0.026 0.000 0.854 201 D CB 1.984 42.787 40.800 0.005 0.000 1.132 201 D HN 0.303 nan 8.370 nan 0.000 0.461 202 V N 5.202 125.069 119.914 -0.077 0.000 2.378 202 V HA 0.330 4.450 4.120 0.000 0.000 0.288 202 V C 0.124 176.164 176.094 -0.090 0.000 1.016 202 V CA -0.750 61.491 62.300 -0.098 0.000 0.840 202 V CB 1.642 33.418 31.823 -0.078 0.000 0.994 202 V HN 0.302 nan 8.190 nan 0.000 0.431 203 K N 4.397 124.729 120.400 -0.114 0.000 2.376 203 K HA 0.623 4.943 4.320 0.000 0.000 0.257 203 K C -0.889 175.653 176.600 -0.096 0.000 0.939 203 K CA -0.670 55.561 56.287 -0.093 0.000 0.809 203 K CB 2.932 35.377 32.500 -0.091 0.000 1.121 203 K HN 0.550 nan 8.250 nan 0.000 0.425 204 K N 1.798 122.149 120.400 -0.081 0.000 2.259 204 K HA 0.319 4.639 4.320 0.000 0.000 0.252 204 K C -0.562 175.977 176.600 -0.101 0.000 0.936 204 K CA -0.856 55.376 56.287 -0.093 0.000 0.810 204 K CB 1.215 33.664 32.500 -0.084 0.000 1.143 204 K HN 0.536 nan 8.250 nan 0.000 0.427 205 N N 1.816 120.429 118.700 -0.145 0.000 2.648 205 N HA -0.193 4.547 4.740 0.000 0.000 0.265 205 N C -1.304 174.136 175.510 -0.118 0.000 1.100 205 N CA 0.828 53.764 53.050 -0.190 0.000 0.715 205 N CB -1.169 37.207 38.487 -0.184 0.000 0.881 205 N HN 0.465 nan 8.380 nan 0.000 0.548 206 L N -0.055 121.118 121.223 -0.085 0.000 2.354 206 L HA 0.521 4.861 4.340 0.000 0.000 0.269 206 L C 1.296 178.173 176.870 0.011 0.000 1.005 206 L CA -0.982 53.842 54.840 -0.026 0.000 0.819 206 L CB 1.863 43.918 42.059 -0.006 0.000 1.311 206 L HN 0.256 nan 8.230 nan 0.000 0.423 207 T N -1.398 113.174 114.554 0.030 0.000 2.802 207 T HA 0.250 4.601 4.350 0.000 0.000 0.305 207 T C 1.266 176.009 174.700 0.072 0.000 1.053 207 T CA -0.000 62.136 62.100 0.061 0.000 1.058 207 T CB 1.278 70.178 68.868 0.054 0.000 0.988 207 T HN 0.680 nan 8.240 nan 0.000 0.539 208 A N 0.820 123.690 122.820 0.084 0.000 1.978 208 A HA -0.052 4.268 4.320 0.000 0.000 0.220 208 A C 2.683 180.307 177.584 0.067 0.000 1.170 208 A CA 2.057 54.141 52.037 0.077 0.000 0.636 208 A CB -1.379 17.664 19.000 0.071 0.000 0.810 208 A HN 0.849 nan 8.150 nan 0.000 0.448 209 S N -0.600 115.135 115.700 0.058 0.000 2.368 209 S HA -0.149 4.321 4.470 0.000 0.000 0.224 209 S C 1.698 176.327 174.600 0.049 0.000 1.029 209 S CA 1.440 59.669 58.200 0.050 0.000 0.988 209 S CB -0.423 62.802 63.200 0.042 0.000 0.838 209 S HN 0.592 nan 8.310 nan 0.000 0.462 210 D N 0.959 121.387 120.400 0.046 0.000 2.144 210 D HA -0.051 4.589 4.640 0.000 0.000 0.200 210 D C 1.969 178.300 176.300 0.052 0.000 0.978 210 D CA 1.007 55.031 54.000 0.039 0.000 0.833 210 D CB -0.264 40.551 40.800 0.026 0.000 0.961 210 D HN 0.451 nan 8.370 nan 0.000 0.470 211 M N 0.257 119.899 119.600 0.071 0.000 2.086 211 M HA -0.135 4.346 4.480 0.000 0.000 0.261 211 M C 2.274 178.646 176.300 0.120 0.000 1.067 211 M CA 1.230 56.594 55.300 0.107 0.000 1.116 211 M CB -0.483 32.211 32.600 0.158 0.000 1.348 211 M HN -0.059 nan 8.290 nan 0.000 0.407 212 T N 0.267 114.881 114.554 0.100 0.000 2.684 212 T HA -0.147 4.203 4.350 0.000 0.000 0.267 212 T C 1.764 176.519 174.700 0.092 0.000 1.036 212 T CA 2.050 64.207 62.100 0.095 0.000 1.148 212 T CB -0.464 68.447 68.868 0.072 0.000 0.863 212 T HN 0.424 nan 8.240 nan 0.000 0.436 213 T N 1.397 115.994 114.554 0.072 0.000 2.720 213 T HA -0.118 4.232 4.350 0.000 0.000 0.268 213 T C 1.995 176.740 174.700 0.075 0.000 1.037 213 T CA 1.423 63.559 62.100 0.061 0.000 1.144 213 T CB -0.292 68.600 68.868 0.040 0.000 0.864 213 T HN 0.291 nan 8.240 nan 0.000 0.444 214 E N 0.561 120.806 120.200 0.075 0.000 2.110 214 E HA -0.042 4.308 4.350 0.000 0.000 0.193 214 E C 1.930 178.609 176.600 0.132 0.000 0.988 214 E CA 0.529 56.976 56.400 0.078 0.000 0.804 214 E CB -0.479 29.242 29.700 0.034 0.000 0.745 214 E HN 0.172 nan 8.360 nan 0.000 0.458 215 L N 1.079 122.389 121.223 0.146 0.000 2.056 215 L HA -0.100 4.240 4.340 0.000 0.000 0.207 215 L C 1.997 179.016 176.870 0.248 0.000 1.078 215 L CA 1.770 56.733 54.840 0.205 0.000 0.749 215 L CB -0.766 41.413 42.059 0.199 0.000 0.901 215 L HN 0.213 nan 8.230 nan 0.000 0.433 216 E N -1.026 119.291 120.200 0.196 0.000 2.077 216 E HA -0.225 4.125 4.350 0.000 0.000 0.193 216 E C 2.133 178.901 176.600 0.280 0.000 0.989 216 E CA 1.179 57.712 56.400 0.222 0.000 0.800 216 E CB -0.080 29.706 29.700 0.143 0.000 0.746 216 E HN 0.532 nan 8.360 nan 0.000 0.452 217 A N 0.693 123.629 122.820 0.193 0.000 1.930 217 A HA -0.173 4.147 4.320 0.000 0.000 0.217 217 A C 1.918 179.652 177.584 0.249 0.000 1.175 217 A CA 0.906 53.044 52.037 0.168 0.000 0.627 217 A CB -0.629 18.437 19.000 0.110 0.000 0.815 217 A HN 0.312 nan 8.150 nan 0.000 0.443 218 F N 1.004 121.034 119.950 0.132 0.000 2.134 218 F HA -0.043 4.484 4.527 0.000 0.000 0.299 218 F C 2.477 178.436 175.800 0.265 0.000 1.097 218 F CA 0.987 59.085 58.000 0.163 0.000 1.264 218 F CB -0.373 38.708 39.000 0.136 0.000 1.001 218 F HN 0.236 nan 8.300 nan 0.000 0.479 219 A N -1.239 121.727 122.820 0.243 0.000 2.015 219 A HA -0.206 4.114 4.320 0.000 0.000 0.219 219 A C 1.556 179.149 177.584 0.015 0.000 1.163 219 A CA 1.820 53.906 52.037 0.082 0.000 0.646 219 A CB -1.109 17.939 19.000 0.079 0.000 0.806 219 A HN 0.591 nan 8.150 nan 0.000 0.448 220 H N -0.770 118.329 119.070 0.048 0.000 2.553 220 H HA 0.169 4.725 4.556 0.000 0.000 0.265 220 H C 0.324 175.642 175.328 -0.016 0.000 0.964 220 H CA -0.090 55.972 56.048 0.023 0.000 1.156 220 H CB 0.216 29.993 29.762 0.025 0.000 1.411 220 H HN 0.170 nan 8.280 nan 0.000 0.558 221 R N 2.219 122.726 120.500 0.010 0.000 2.484 221 R HA -0.029 4.311 4.340 0.000 0.000 0.293 221 R C -1.681 174.519 176.300 -0.168 0.000 1.023 221 R CA -0.965 55.044 56.100 -0.152 0.000 1.037 221 R CB 0.084 30.133 30.300 -0.419 0.000 0.951 221 R HN 0.328 nan 8.270 nan 0.000 0.418 222 P HA -0.116 nan 4.420 nan 0.000 0.220 222 P C 0.285 177.523 177.300 -0.102 0.000 1.148 222 P CA 1.067 64.124 63.100 -0.072 0.000 0.803 222 P CB 0.390 32.062 31.700 -0.046 0.000 0.782 223 E N -0.988 119.101 120.200 -0.185 0.000 2.204 223 E HA -0.194 4.156 4.350 0.000 0.000 0.195 223 E C 2.034 178.551 176.600 -0.138 0.000 0.990 223 E CA 0.865 57.161 56.400 -0.173 0.000 0.821 223 E CB -0.747 28.828 29.700 -0.209 0.000 0.750 223 E HN 0.421 nan 8.360 nan 0.000 0.477 224 H N 0.475 119.479 119.070 -0.110 0.000 2.422 224 H HA -0.042 4.514 4.556 0.000 0.000 0.298 224 H C 1.839 177.128 175.328 -0.065 0.000 1.098 224 H CA 1.014 56.998 56.048 -0.107 0.000 1.315 224 H CB 0.083 29.746 29.762 -0.165 0.000 1.382 224 H HN 0.079 nan 8.280 nan 0.000 0.523 225 K N 0.560 120.993 120.400 0.054 0.000 2.097 225 K HA -0.074 4.246 4.320 0.000 0.000 0.206 225 K C 0.956 177.566 176.600 0.016 0.000 1.049 225 K CA 1.622 57.923 56.287 0.024 0.000 0.933 225 K CB 0.130 32.633 32.500 0.004 0.000 0.717 225 K HN 0.387 nan 8.250 nan 0.000 0.442 226 T N -1.796 112.762 114.554 0.006 0.000 3.258 226 T HA 0.197 4.547 4.350 0.000 0.000 0.263 226 T C 0.110 174.813 174.700 0.005 0.000 0.983 226 T CA -0.570 61.530 62.100 0.000 0.000 0.907 226 T CB 0.519 69.379 68.868 -0.013 0.000 1.096 226 T HN -0.117 nan 8.240 nan 0.000 0.556 227 S N 1.099 116.817 115.700 0.031 0.000 2.648 227 S HA 0.507 4.977 4.470 0.000 0.000 0.305 227 S C -0.134 174.498 174.600 0.053 0.000 1.094 227 S CA -0.617 57.612 58.200 0.049 0.000 0.983 227 S CB 1.479 64.748 63.200 0.116 0.000 1.101 227 S HN 0.446 nan 8.310 nan 0.000 0.514 228 D N 0.276 120.708 120.400 0.054 0.000 2.433 228 D HA 0.247 4.887 4.640 0.000 0.000 0.211 228 D C 0.276 176.608 176.300 0.053 0.000 1.114 228 D CA 0.108 54.141 54.000 0.055 0.000 0.837 228 D CB 0.109 40.941 40.800 0.054 0.000 0.984 228 D HN 0.464 nan 8.370 nan 0.000 0.505 229 S N -2.471 113.291 115.700 0.104 0.000 2.643 229 S HA 0.614 5.084 4.470 0.000 0.000 0.266 229 S C -0.959 173.791 174.600 0.251 0.000 1.130 229 S CA -0.807 57.456 58.200 0.105 0.000 0.817 229 S CB 1.949 65.240 63.200 0.152 0.000 1.107 229 S HN 0.030 nan 8.310 nan 0.000 0.471 230 T N 0.020 114.646 114.554 0.120 0.000 2.853 230 T HA 0.714 5.064 4.350 0.000 0.000 0.311 230 T C -2.205 172.423 174.700 -0.121 0.000 1.307 230 T CA -0.462 61.751 62.100 0.188 0.000 1.019 230 T CB 0.927 69.921 68.868 0.209 0.000 1.264 230 T HN 0.495 nan 8.240 nan 0.000 0.497 231 F N 2.638 122.479 119.950 -0.181 0.000 2.520 231 F HA 0.711 5.238 4.527 0.000 0.000 0.322 231 F C -0.664 175.027 175.800 -0.182 0.000 1.103 231 F CA -0.986 56.869 58.000 -0.243 0.000 0.926 231 F CB 1.777 40.521 39.000 -0.425 0.000 1.154 231 F HN 0.194 nan 8.300 nan 0.000 0.453 232 L N 4.517 125.725 121.223 -0.025 0.000 2.356 232 L HA 0.621 4.961 4.340 0.000 0.000 0.277 232 L C -0.770 176.056 176.870 -0.072 0.000 0.996 232 L CA -0.810 53.960 54.840 -0.118 0.000 0.822 232 L CB 1.535 43.600 42.059 0.009 0.000 1.256 232 L HN 0.259 nan 8.230 nan 0.000 0.413 233 V N 4.030 123.785 119.914 -0.265 0.000 2.444 233 V HA 0.520 4.640 4.120 0.000 0.000 0.294 233 V C -0.659 175.212 176.094 -0.370 0.000 1.022 233 V CA -0.565 61.638 62.300 -0.162 0.000 0.850 233 V CB 1.749 33.501 31.823 -0.118 0.000 0.992 233 V HN 0.397 nan 8.190 nan 0.000 0.426 234 F N 4.593 124.515 119.950 -0.048 0.000 2.467 234 F HA 0.744 5.272 4.527 0.000 0.000 0.336 234 F C 0.127 175.915 175.800 -0.021 0.000 1.123 234 F CA -0.665 57.314 58.000 -0.036 0.000 0.964 234 F CB 1.935 40.920 39.000 -0.025 0.000 1.136 234 F HN 0.256 nan 8.300 nan 0.000 0.447 235 M N 3.660 123.327 119.600 0.112 0.000 2.124 235 M HA 0.518 4.999 4.480 0.000 0.000 0.280 235 M C -0.548 175.802 176.300 0.084 0.000 0.954 235 M CA -0.212 55.129 55.300 0.068 0.000 0.958 235 M CB 2.118 34.725 32.600 0.011 0.000 1.611 235 M HN 0.627 nan 8.290 nan 0.000 0.449 236 S N 0.218 115.975 115.700 0.095 0.000 2.655 236 S HA 0.466 4.936 4.470 0.000 0.000 0.266 236 S C -1.411 173.213 174.600 0.040 0.000 1.149 236 S CA -0.815 57.486 58.200 0.169 0.000 0.818 236 S CB 1.257 64.617 63.200 0.268 0.000 1.130 236 S HN 0.738 nan 8.310 nan 0.000 0.476 237 H N 0.195 119.313 119.070 0.081 0.000 2.771 237 H HA 0.506 5.062 4.556 0.000 0.000 0.364 237 H C 0.602 175.881 175.328 -0.083 0.000 1.133 237 H CA 1.085 57.063 56.048 -0.116 0.000 1.423 237 H CB 0.788 30.315 29.762 -0.391 0.000 1.425 237 H HN 0.821 nan 8.280 nan 0.000 0.606 238 G N 0.797 109.627 108.800 0.050 0.000 2.690 238 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 238 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 238 G C -0.752 174.120 174.900 -0.048 0.000 1.399 238 G CA -0.681 44.405 45.100 -0.023 0.000 0.890 238 G HN 0.634 nan 8.290 nan 0.000 0.485 239 I N -1.855 118.670 120.570 -0.076 0.000 3.436 239 I HA 0.731 4.901 4.170 0.000 0.000 0.300 239 I C 1.539 177.633 176.117 -0.038 0.000 1.131 239 I CA -1.371 59.896 61.300 -0.054 0.000 1.001 239 I CB 1.844 39.806 38.000 -0.063 0.000 1.305 239 I HN 0.487 nan 8.210 nan 0.000 0.494 240 R N 0.947 121.432 120.500 -0.025 0.000 2.127 240 R HA -0.142 4.198 4.340 0.000 0.000 0.238 240 R C 1.507 177.792 176.300 -0.026 0.000 1.134 240 R CA 2.027 58.114 56.100 -0.021 0.000 0.975 240 R CB -0.431 29.860 30.300 -0.015 0.000 0.865 240 R HN 0.773 nan 8.270 nan 0.000 0.447 241 E N -1.198 118.986 120.200 -0.027 0.000 2.299 241 E HA 0.237 4.587 4.350 0.000 0.000 0.193 241 E C 0.506 177.084 176.600 -0.038 0.000 0.998 241 E CA 0.920 57.304 56.400 -0.026 0.000 0.851 241 E CB 0.656 30.348 29.700 -0.014 0.000 0.795 241 E HN 0.507 nan 8.360 nan 0.000 0.492 242 G N -0.839 107.931 108.800 -0.050 0.000 2.368 242 G HA2 0.120 4.080 3.960 0.000 0.000 0.269 242 G HA3 0.120 4.080 3.960 0.000 0.000 0.269 242 G C -1.383 173.476 174.900 -0.069 0.000 1.291 242 G CA -0.942 44.123 45.100 -0.060 0.000 0.903 242 G HN -0.011 nan 8.290 nan 0.000 0.483 243 I N 0.703 121.234 120.570 -0.065 0.000 2.428 243 I HA 0.363 4.534 4.170 0.000 0.000 0.289 243 I C 0.446 176.547 176.117 -0.026 0.000 1.019 243 I CA -0.497 60.784 61.300 -0.031 0.000 1.351 243 I CB 1.324 39.316 38.000 -0.014 0.000 1.412 243 I HN 0.481 nan 8.210 nan 0.000 0.513 244 C N 5.319 124.614 119.300 -0.010 0.000 2.514 244 C HA 0.515 4.975 4.460 0.000 0.000 0.392 244 C C 1.151 176.275 174.990 0.224 0.000 1.294 244 C CA -0.640 58.368 59.018 -0.015 0.000 1.957 244 C CB -0.425 27.252 27.740 -0.105 0.000 2.541 244 C HN 0.941 nan 8.230 nan 0.000 0.569 245 G N 2.070 110.996 108.800 0.210 0.000 2.580 245 G HA2 0.325 4.286 3.960 0.000 0.000 0.278 245 G HA3 0.325 4.286 3.960 0.000 0.000 0.278 245 G C 0.853 175.955 174.900 0.337 0.000 1.212 245 G CA -0.433 44.804 45.100 0.228 0.000 0.939 245 G HN 0.923 nan 8.290 nan 0.000 0.513 246 K N -0.651 119.845 120.400 0.160 0.000 2.147 246 K HA -0.036 4.284 4.320 0.000 0.000 0.205 246 K C 1.478 178.219 176.600 0.235 0.000 1.049 246 K CA 1.338 57.677 56.287 0.087 0.000 0.936 246 K CB -0.002 32.445 32.500 -0.088 0.000 0.722 246 K HN 0.328 nan 8.250 nan 0.000 0.446 247 K N 0.764 121.279 120.400 0.191 0.000 2.446 247 K HA 0.022 4.342 4.320 0.000 0.000 0.203 247 K C -0.532 176.166 176.600 0.163 0.000 1.027 247 K CA -0.259 56.117 56.287 0.149 0.000 1.166 247 K CB 0.046 32.600 32.500 0.091 0.000 0.869 247 K HN 0.285 nan 8.250 nan 0.000 0.504 248 H N 1.004 120.163 119.070 0.149 0.000 2.803 248 H HA 0.113 4.669 4.556 0.000 0.000 0.330 248 H C -0.255 175.097 175.328 0.041 0.000 1.057 248 H CA -0.009 56.091 56.048 0.088 0.000 1.458 248 H CB 0.625 30.439 29.762 0.088 0.000 1.470 248 H HN 0.077 nan 8.280 nan 0.000 0.560 249 S N 2.228 117.515 115.700 -0.688 0.000 2.651 249 S HA 0.199 4.669 4.470 0.000 0.000 0.279 249 S C 0.681 174.878 174.600 -0.672 0.000 1.148 249 S CA -0.920 56.939 58.200 -0.570 0.000 0.837 249 S CB 1.691 64.755 63.200 -0.226 0.000 1.138 249 S HN 0.807 nan 8.310 nan 0.000 0.478 250 E N 0.090 120.085 120.200 -0.342 0.000 2.150 250 E HA -0.179 4.172 4.350 0.000 0.000 0.193 250 E C 1.591 178.119 176.600 -0.119 0.000 0.985 250 E CA 1.411 57.706 56.400 -0.175 0.000 0.814 250 E CB -0.096 29.554 29.700 -0.084 0.000 0.752 250 E HN 0.675 nan 8.360 nan 0.000 0.466 251 Q N -0.541 119.190 119.800 -0.116 0.000 2.049 251 Q HA -0.028 4.312 4.340 0.000 0.000 0.198 251 Q C 0.450 176.412 176.000 -0.065 0.000 0.971 251 Q CA 0.758 56.518 55.803 -0.071 0.000 0.833 251 Q CB 0.356 29.059 28.738 -0.058 0.000 0.896 251 Q HN 0.007 nan 8.270 nan 0.000 0.434 252 V N 2.204 122.062 119.914 -0.093 0.000 2.289 252 V HA 0.332 4.452 4.120 0.000 0.000 0.272 252 V C -2.510 173.539 176.094 -0.075 0.000 1.026 252 V CA -2.044 60.221 62.300 -0.058 0.000 0.807 252 V CB 0.890 32.693 31.823 -0.034 0.000 1.044 252 V HN 0.008 nan 8.190 nan 0.000 0.443 253 P HA 0.233 nan 4.420 nan 0.000 0.268 253 P C -0.598 176.820 177.300 0.196 0.000 1.205 253 P CA 0.147 63.320 63.100 0.122 0.000 0.771 253 P CB 0.613 32.397 31.700 0.140 0.000 0.858 254 D N 3.198 123.839 120.400 0.403 0.000 2.405 254 D HA 0.295 4.935 4.640 0.000 0.000 0.264 254 D C -1.253 175.146 176.300 0.166 0.000 1.240 254 D CA -0.120 54.022 54.000 0.237 0.000 0.893 254 D CB -0.156 40.779 40.800 0.226 0.000 1.198 254 D HN -0.011 nan 8.370 nan 0.000 0.514 255 I N 2.787 123.414 120.570 0.094 0.000 2.465 255 I HA 0.367 4.537 4.170 0.000 0.000 0.291 255 I C -0.554 175.574 176.117 0.019 0.000 1.014 255 I CA -1.053 60.258 61.300 0.019 0.000 1.093 255 I CB 1.590 39.587 38.000 -0.005 0.000 1.267 255 I HN 0.303 nan 8.210 nan 0.000 0.431 256 L N 6.721 127.945 121.223 0.002 0.000 2.264 256 L HA 0.396 4.737 4.340 0.000 0.000 0.289 256 L C 0.026 176.864 176.870 -0.054 0.000 1.044 256 L CA 0.044 54.875 54.840 -0.015 0.000 0.807 256 L CB 0.877 42.929 42.059 -0.012 0.000 1.192 256 L HN 0.548 nan 8.230 nan 0.000 0.425 257 Q N 3.013 122.789 119.800 -0.040 0.000 2.288 257 Q HA 0.099 4.439 4.340 0.000 0.000 0.254 257 Q C 0.875 176.839 176.000 -0.061 0.000 0.932 257 Q CA -0.410 55.366 55.803 -0.045 0.000 0.902 257 Q CB 1.718 30.443 28.738 -0.022 0.000 1.203 257 Q HN 0.776 nan 8.270 nan 0.000 0.415 258 L N 4.132 125.318 121.223 -0.061 0.000 2.081 258 L HA -0.292 4.048 4.340 0.000 0.000 0.212 258 L C 1.764 178.691 176.870 0.096 0.000 1.080 258 L CA 2.016 56.845 54.840 -0.019 0.000 0.754 258 L CB -0.733 41.330 42.059 0.007 0.000 0.893 258 L HN 0.797 nan 8.230 nan 0.000 0.433 259 N N -0.348 118.366 118.700 0.023 0.000 2.094 259 N HA -0.255 4.485 4.740 0.000 0.000 0.191 259 N C 1.718 177.279 175.510 0.084 0.000 1.023 259 N CA 1.705 54.768 53.050 0.021 0.000 0.857 259 N CB 0.011 38.482 38.487 -0.026 0.000 1.013 259 N HN 0.548 nan 8.380 nan 0.000 0.426 260 A N 1.039 123.888 122.820 0.049 0.000 1.969 260 A HA -0.029 4.292 4.320 0.000 0.000 0.218 260 A C 2.294 179.915 177.584 0.063 0.000 1.169 260 A CA 0.661 52.727 52.037 0.048 0.000 0.635 260 A CB -0.449 18.565 19.000 0.024 0.000 0.810 260 A HN 0.355 nan 8.150 nan 0.000 0.445 261 I N -1.792 118.799 120.570 0.035 0.000 2.179 261 I HA -0.252 3.918 4.170 0.000 0.000 0.242 261 I C 2.233 178.354 176.117 0.007 0.000 1.088 261 I CA 1.378 62.670 61.300 -0.015 0.000 1.357 261 I CB -0.408 37.472 38.000 -0.201 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 F N 1.204 121.134 119.950 -0.033 0.000 2.102 262 F HA -0.187 4.340 4.527 0.000 0.000 0.298 262 F C 2.301 178.096 175.800 -0.007 0.000 1.105 262 F CA 1.780 59.769 58.000 -0.020 0.000 1.239 262 F CB -0.903 38.079 39.000 -0.030 0.000 0.991 262 F HN 0.094 nan 8.300 nan 0.000 0.474 263 N N -0.214 118.598 118.700 0.187 0.000 2.104 263 N HA -0.204 4.536 4.740 0.000 0.000 0.190 263 N C 1.784 177.340 175.510 0.075 0.000 1.024 263 N CA 1.313 54.427 53.050 0.106 0.000 0.853 263 N CB -0.255 38.279 38.487 0.079 0.000 1.008 263 N HN 0.254 nan 8.380 nan 0.000 0.424 264 M N 0.056 119.700 119.600 0.075 0.000 2.476 264 M HA -0.016 4.464 4.480 0.000 0.000 0.262 264 M C 0.870 177.202 176.300 0.053 0.000 1.079 264 M CA 0.722 56.066 55.300 0.074 0.000 1.104 264 M CB 0.377 33.036 32.600 0.098 0.000 1.409 264 M HN 0.161 nan 8.290 nan 0.000 0.467 265 L N -0.151 121.088 121.223 0.027 0.000 2.766 265 L HA 0.168 4.509 4.340 0.000 0.000 0.242 265 L C 0.824 177.673 176.870 -0.035 0.000 1.136 265 L CA 0.250 55.079 54.840 -0.018 0.000 0.933 265 L CB -1.050 40.980 42.059 -0.050 0.000 1.241 265 L HN 0.419 nan 8.230 nan 0.000 0.522 266 N N -1.519 117.184 118.700 0.006 0.000 2.290 266 N HA -0.035 4.705 4.740 0.000 0.000 0.269 266 N C 0.669 176.174 175.510 -0.009 0.000 1.295 266 N CA 0.104 53.163 53.050 0.015 0.000 0.932 266 N CB 0.582 39.101 38.487 0.054 0.000 1.128 266 N HN -0.209 nan 8.380 nan 0.000 0.532 267 T N -0.686 113.868 114.554 -0.000 0.000 2.904 267 T HA -0.137 4.213 4.350 0.000 0.000 0.267 267 T C 1.779 176.471 174.700 -0.013 0.000 1.059 267 T CA 1.142 63.236 62.100 -0.010 0.000 1.137 267 T CB -0.243 68.626 68.868 0.001 0.000 0.879 267 T HN 0.585 nan 8.240 nan 0.000 0.467 268 K N 1.379 121.777 120.400 -0.002 0.000 2.026 268 K HA -0.061 4.259 4.320 0.000 0.000 0.208 268 K C 1.674 178.267 176.600 -0.012 0.000 1.048 268 K CA 1.711 57.997 56.287 -0.001 0.000 0.929 268 K CB -0.096 32.410 32.500 0.010 0.000 0.713 268 K HN 0.308 nan 8.250 nan 0.000 0.439 269 N N -1.406 117.287 118.700 -0.011 0.000 2.356 269 N HA 0.042 4.782 4.740 0.000 0.000 0.178 269 N C -0.568 174.896 175.510 -0.077 0.000 1.075 269 N CA 0.113 53.151 53.050 -0.020 0.000 0.889 269 N CB 0.874 39.374 38.487 0.021 0.000 0.999 269 N HN 0.091 nan 8.380 nan 0.000 0.464 270 C N 1.774 121.027 119.300 -0.078 0.000 3.445 270 C HA 0.379 4.839 4.460 0.000 0.000 0.213 270 C C -1.673 173.257 174.990 -0.099 0.000 1.319 270 C CA -1.703 57.244 59.018 -0.119 0.000 1.402 270 C CB 0.046 27.713 27.740 -0.121 0.000 1.819 270 C HN 0.227 nan 8.230 nan 0.000 0.491 271 P HA -0.082 nan 4.420 nan 0.000 0.219 271 P C 1.526 178.796 177.300 -0.051 0.000 1.146 271 P CA 1.312 64.379 63.100 -0.056 0.000 0.808 271 P CB 0.208 31.880 31.700 -0.047 0.000 0.779 272 S N -0.283 115.379 115.700 -0.063 0.000 2.419 272 S HA -0.014 4.456 4.470 0.000 0.000 0.233 272 S C 1.629 176.200 174.600 -0.048 0.000 1.016 272 S CA 0.813 58.991 58.200 -0.037 0.000 0.974 272 S CB -0.619 62.578 63.200 -0.006 0.000 0.786 272 S HN 0.197 nan 8.310 nan 0.000 0.492 273 L N 0.873 122.035 121.223 -0.101 0.000 2.700 273 L HA 0.233 4.573 4.340 0.000 0.000 0.234 273 L C 0.653 177.483 176.870 -0.067 0.000 1.156 273 L CA -0.173 54.598 54.840 -0.116 0.000 0.946 273 L CB -0.012 41.910 42.059 -0.228 0.000 1.216 273 L HN 0.096 nan 8.230 nan 0.000 0.493 274 K N 1.254 121.631 120.400 -0.039 0.000 2.511 274 K HA -0.134 4.186 4.320 0.000 0.000 0.280 274 K C 0.062 176.671 176.600 0.016 0.000 1.008 274 K CA 0.571 56.853 56.287 -0.009 0.000 1.050 274 K CB 0.319 32.818 32.500 -0.002 0.000 0.889 274 K HN 0.120 nan 8.250 nan 0.000 0.484 275 D N 1.393 121.818 120.400 0.043 0.000 3.046 275 D HA -0.163 4.477 4.640 0.000 0.000 0.210 275 D C -0.983 175.390 176.300 0.121 0.000 1.124 275 D CA 1.326 55.388 54.000 0.103 0.000 0.986 275 D CB -0.598 40.260 40.800 0.097 0.000 1.118 275 D HN 0.583 nan 8.370 nan 0.000 0.416 276 K N 0.255 120.658 120.400 0.005 0.000 2.221 276 K HA 0.481 4.801 4.320 0.000 0.000 0.258 276 K C -2.635 173.814 176.600 -0.251 0.000 0.944 276 K CA -1.790 54.440 56.287 -0.095 0.000 0.823 276 K CB 1.906 34.372 32.500 -0.057 0.000 1.113 276 K HN -0.212 nan 8.250 nan 0.000 0.431 277 P HA -0.014 nan 4.420 nan 0.000 0.263 277 P C -1.292 175.807 177.300 -0.334 0.000 1.195 277 P CA 0.068 62.848 63.100 -0.533 0.000 0.762 277 P CB 0.363 31.678 31.700 -0.641 0.000 0.799 278 K N 2.309 122.529 120.400 -0.299 0.000 2.507 278 K HA 0.407 4.727 4.320 0.000 0.000 0.253 278 K C -1.047 175.344 176.600 -0.348 0.000 0.969 278 K CA -0.731 55.382 56.287 -0.289 0.000 0.908 278 K CB 1.435 33.800 32.500 -0.225 0.000 1.127 278 K HN 0.115 nan 8.250 nan 0.000 0.437 279 V N 5.319 124.931 119.914 -0.503 0.000 2.350 279 V HA 0.365 4.485 4.120 0.000 0.000 0.276 279 V C -0.059 175.847 176.094 -0.313 0.000 1.028 279 V CA -0.701 61.291 62.300 -0.514 0.000 0.860 279 V CB 0.669 31.896 31.823 -0.994 0.000 0.990 279 V HN 0.626 nan 8.190 nan 0.000 0.453 280 I N 6.238 126.695 120.570 -0.188 0.000 2.336 280 I HA 0.496 4.666 4.170 0.000 0.000 0.292 280 I C -0.443 175.687 176.117 0.023 0.000 0.991 280 I CA -0.208 61.050 61.300 -0.069 0.000 1.227 280 I CB 1.561 39.466 38.000 -0.158 0.000 1.366 280 I HN 0.437 nan 8.210 nan 0.000 0.466 281 I N 7.391 128.019 120.570 0.096 0.000 2.436 281 I HA 0.442 4.613 4.170 0.000 0.000 0.289 281 I C -0.663 175.542 176.117 0.147 0.000 1.010 281 I CA -0.263 61.098 61.300 0.103 0.000 1.098 281 I CB 1.740 39.798 38.000 0.098 0.000 1.266 281 I HN 0.379 nan 8.210 nan 0.000 0.434 282 I N 5.587 126.222 120.570 0.109 0.000 2.439 282 I HA 0.280 4.450 4.170 0.000 0.000 0.285 282 I C -0.545 175.615 176.117 0.071 0.000 1.021 282 I CA -0.637 60.732 61.300 0.114 0.000 1.091 282 I CB 1.800 39.839 38.000 0.066 0.000 1.242 282 I HN 0.449 nan 8.210 nan 0.000 0.439 283 Q N 6.219 126.062 119.800 0.071 0.000 2.360 283 Q HA 0.822 5.163 4.340 0.000 0.000 0.254 283 Q C -1.168 174.853 176.000 0.035 0.000 0.975 283 Q CA -0.280 55.547 55.803 0.040 0.000 0.912 283 Q CB 1.345 30.098 28.738 0.025 0.000 1.212 283 Q HN 0.771 nan 8.270 nan 0.000 0.452 284 A N 2.701 125.535 122.820 0.023 0.000 2.590 284 A HA 0.444 4.764 4.320 0.000 0.000 0.296 284 A C -0.904 176.689 177.584 0.014 0.000 1.050 284 A CA -0.801 51.246 52.037 0.018 0.000 0.697 284 A CB 0.409 19.425 19.000 0.025 0.000 1.277 284 A HN 0.720 nan 8.150 nan 0.000 0.411 285 C N 0.754 120.066 119.300 0.020 0.000 2.679 285 C HA 0.328 4.788 4.460 0.000 0.000 0.417 285 C C 1.637 176.628 174.990 0.002 0.000 1.302 285 C CA 0.223 59.250 59.018 0.015 0.000 1.973 285 C CB -0.346 27.409 27.740 0.026 0.000 2.715 285 C HN 0.798 nan 8.230 nan 0.000 0.628 286 R N 1.389 121.886 120.500 -0.004 0.000 2.577 286 R HA 0.411 4.752 4.340 0.000 0.000 0.344 286 R C 0.556 176.849 176.300 -0.012 0.000 1.037 286 R CA 0.324 56.417 56.100 -0.011 0.000 1.102 286 R CB 0.420 30.713 30.300 -0.011 0.000 1.313 286 R HN 0.999 nan 8.270 nan 0.000 0.561 287 G N -0.050 108.744 108.800 -0.010 0.000 2.356 287 G HA2 -0.098 3.863 3.960 0.000 0.000 0.288 287 G HA3 -0.098 3.863 3.960 0.000 0.000 0.288 287 G C -1.070 173.826 174.900 -0.006 0.000 1.302 287 G CA -0.644 44.451 45.100 -0.009 0.000 0.887 287 G HN 0.004 nan 8.290 nan 0.000 0.521 288 D N -0.013 120.383 120.400 -0.006 0.000 2.389 288 D HA 0.177 4.818 4.640 0.000 0.000 0.206 288 D C 1.097 177.395 176.300 -0.003 0.000 1.055 288 D CA 0.561 54.558 54.000 -0.004 0.000 0.856 288 D CB 0.518 41.315 40.800 -0.004 0.000 0.957 288 D HN 0.248 nan 8.370 nan 0.000 0.509 289 S N 1.822 117.519 115.700 -0.005 0.000 2.576 289 S HA 0.146 4.616 4.470 0.000 0.000 0.276 289 S C -1.256 173.337 174.600 -0.012 0.000 1.339 289 S CA -0.892 57.304 58.200 -0.007 0.000 1.039 289 S CB 1.524 64.719 63.200 -0.008 0.000 0.902 289 S HN 0.051 nan 8.310 nan 0.000 0.516 290 P HA 0.131 nan 4.420 nan 0.000 0.226 290 P C 0.850 178.124 177.300 -0.044 0.000 1.153 290 P CA 0.773 63.856 63.100 -0.029 0.000 0.777 290 P CB -0.148 31.531 31.700 -0.036 0.000 0.794 291 G N -0.504 108.270 108.800 -0.043 0.000 2.160 291 G HA2 -0.096 3.864 3.960 0.000 0.000 0.244 291 G HA3 -0.096 3.864 3.960 0.000 0.000 0.244 291 G C 0.072 174.929 174.900 -0.071 0.000 1.022 291 G CA 0.083 45.155 45.100 -0.047 0.000 0.741 291 G HN 0.573 nan 8.290 nan 0.000 0.508 292 V N -3.671 116.183 119.914 -0.101 0.000 3.040 292 V HA 0.954 5.074 4.120 0.000 0.000 0.312 292 V C -0.092 175.894 176.094 -0.179 0.000 1.115 292 V CA -0.782 61.419 62.300 -0.165 0.000 0.998 292 V CB 2.137 33.799 31.823 -0.268 0.000 1.042 292 V HN 1.269 nan 8.190 nan 0.000 0.433 293 V N 1.602 121.400 119.914 -0.194 0.000 3.049 293 V HA 0.716 4.836 4.120 0.000 0.000 0.309 293 V C -1.702 174.319 176.094 -0.121 0.000 1.148 293 V CA -0.677 61.555 62.300 -0.114 0.000 0.990 293 V CB 2.449 34.277 31.823 0.009 0.000 1.039 293 V HN 1.011 nan 8.190 nan 0.000 0.430 294 W N 4.981 126.346 121.300 0.108 0.000 2.375 294 W HA 0.717 5.377 4.660 0.000 0.000 0.336 294 W C -0.439 176.207 176.519 0.212 0.000 1.160 294 W CA -0.339 57.072 57.345 0.110 0.000 1.266 294 W CB 1.418 30.893 29.460 0.026 0.000 1.195 294 W HN 0.604 nan 8.180 nan 0.000 0.599 295 F N 0.246 120.363 119.950 0.279 0.000 2.631 295 F HA 0.645 5.172 4.527 0.000 0.000 0.308 295 F C -1.056 174.833 175.800 0.148 0.000 1.097 295 F CA -2.219 55.877 58.000 0.160 0.000 0.952 295 F CB 1.005 40.061 39.000 0.093 0.000 1.307 295 F HN 0.356 nan 8.300 nan 0.000 0.450 296 K N 0.751 121.181 120.400 0.051 0.000 2.130 296 K HA 0.669 4.989 4.320 0.000 0.000 0.268 296 K C -1.481 175.116 176.600 -0.005 0.000 0.983 296 K CA -0.518 55.726 56.287 -0.072 0.000 0.893 296 K CB 1.607 34.104 32.500 -0.005 0.000 1.066 296 K HN 0.743 nan 8.250 nan 0.000 0.450 297 D N 0.000 120.352 120.400 -0.079 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.018 54.000 0.030 0.000 0.868 297 D CB 0.000 40.817 40.800 0.028 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683