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 2gon_1_C DATA FIRST_RESID 133 DATA SEQUENCE PIVQNLQGQX VHQAISPRTL NAWVKVVEEK AFSPEVIPXF SALSEGATPQ DATA SEQUENCE DLNTXLNTVG GHQAAXQXLK ETINEEAAEW DRLHPVHXXX XXXXXXREPR DATA SEQUENCE GSDIAGTTST LQEQIGWXTH NPPIPVGEIY KRWIILGLNK IVRXYS 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 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P C 0.000 177.236 177.300 -0.107 0.000 1.155 133 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 133 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 134 I N 1.363 121.916 120.570 -0.029 0.000 2.312 134 I HA 0.425 4.596 4.170 0.000 0.000 0.290 134 I C 0.599 176.695 176.117 -0.035 0.000 1.008 134 I CA -1.079 60.216 61.300 -0.008 0.000 1.226 134 I CB 0.856 38.874 38.000 0.031 0.000 1.371 134 I HN 0.337 nan 8.210 nan 0.000 0.468 135 V N 3.782 123.670 119.914 -0.044 0.000 2.919 135 V HA 0.584 4.704 4.120 0.000 0.000 0.316 135 V C -0.217 175.861 176.094 -0.027 0.000 1.077 135 V CA -1.055 61.220 62.300 -0.042 0.000 0.977 135 V CB 1.765 33.554 31.823 -0.057 0.000 1.039 135 V HN 0.778 nan 8.190 nan 0.000 0.441 136 Q N 3.348 123.134 119.800 -0.024 0.000 2.296 136 Q HA 0.244 4.585 4.340 0.000 0.000 0.263 136 Q C 0.309 176.297 176.000 -0.020 0.000 1.026 136 Q CA -0.367 55.425 55.803 -0.018 0.000 0.912 136 Q CB 0.545 29.273 28.738 -0.016 0.000 1.198 136 Q HN 1.002 nan 8.270 nan 0.000 0.407 137 N N 3.258 121.949 118.700 -0.016 0.000 2.328 137 N HA -0.052 4.688 4.740 0.000 0.000 0.277 137 N C 0.898 176.400 175.510 -0.013 0.000 1.286 137 N CA -0.101 52.939 53.050 -0.016 0.000 0.949 137 N CB 0.027 38.506 38.487 -0.013 0.000 1.136 137 N HN 0.589 nan 8.380 nan 0.000 0.550 138 L N -1.194 120.022 121.223 -0.012 0.000 1.970 138 L HA -0.137 4.203 4.340 0.000 0.000 0.212 138 L C 1.747 178.611 176.870 -0.009 0.000 1.071 138 L CA 1.924 56.758 54.840 -0.011 0.000 0.751 138 L CB -1.926 40.127 42.059 -0.010 0.000 0.889 138 L HN 0.591 nan 8.230 nan 0.000 0.432 139 Q N 1.418 121.213 119.800 -0.008 0.000 2.541 139 Q HA 0.238 4.578 4.340 0.000 0.000 0.215 139 Q C 1.396 177.391 176.000 -0.007 0.000 0.977 139 Q CA 0.872 56.670 55.803 -0.007 0.000 0.934 139 Q CB -0.666 28.068 28.738 -0.006 0.000 0.988 139 Q HN 0.812 nan 8.270 nan 0.000 0.521 140 G N 0.144 108.939 108.800 -0.008 0.000 2.246 140 G HA2 -0.329 3.631 3.960 0.000 0.000 0.273 140 G HA3 -0.329 3.631 3.960 0.000 0.000 0.273 140 G C -0.167 174.729 174.900 -0.007 0.000 1.055 140 G CA 0.254 45.349 45.100 -0.008 0.000 0.851 140 G HN 0.367 nan 8.290 nan 0.000 0.500 144 H N 4.521 123.578 119.070 -0.020 0.000 2.683 144 H HA 0.526 5.082 4.556 0.000 0.000 0.339 144 H C -0.792 174.524 175.328 -0.020 0.000 1.081 144 H CA 0.366 56.401 56.048 -0.022 0.000 1.432 144 H CB 1.741 31.489 29.762 -0.024 0.000 1.462 144 H HN 1.008 nan 8.280 nan 0.000 0.557 145 Q N 4.119 123.471 119.800 -0.746 0.000 2.337 145 Q HA 0.489 4.830 4.340 0.000 0.000 0.270 145 Q C -1.263 174.250 176.000 -0.812 0.000 1.043 145 Q CA -0.980 54.487 55.803 -0.560 0.000 0.794 145 Q CB 1.901 30.480 28.738 -0.264 0.000 1.281 145 Q HN 0.789 nan 8.270 nan 0.000 0.446 146 A N 4.189 126.780 122.820 -0.382 0.000 2.547 146 A HA 0.083 4.403 4.320 0.000 0.000 0.233 146 A C 0.328 177.843 177.584 -0.115 0.000 1.067 146 A CA -0.186 51.782 52.037 -0.115 0.000 0.763 146 A CB 0.014 19.034 19.000 0.033 0.000 1.007 146 A HN 0.908 nan 8.150 nan 0.000 0.506 147 I N 1.606 122.149 120.570 -0.046 0.000 2.775 147 I HA 0.055 4.225 4.170 0.000 0.000 0.290 147 I C 1.044 177.143 176.117 -0.029 0.000 1.203 147 I CA 0.404 61.679 61.300 -0.042 0.000 1.433 147 I CB 0.572 38.563 38.000 -0.014 0.000 1.354 147 I HN 0.809 nan 8.210 nan 0.000 0.579 148 S N 7.967 123.646 115.700 -0.036 0.000 2.545 148 S HA 0.354 4.824 4.470 0.000 0.000 0.275 148 S C -1.568 173.032 174.600 -0.000 0.000 1.299 148 S CA -1.152 57.034 58.200 -0.023 0.000 1.048 148 S CB 1.344 64.525 63.200 -0.031 0.000 0.938 148 S HN 0.509 nan 8.310 nan 0.000 0.496 149 P HA -0.220 nan 4.420 nan 0.000 0.217 149 P C 1.521 178.834 177.300 0.022 0.000 1.151 149 P CA 1.527 64.638 63.100 0.018 0.000 0.849 149 P CB -0.096 31.612 31.700 0.013 0.000 0.787 150 R N -0.989 119.518 120.500 0.013 0.000 2.073 150 R HA -0.038 4.302 4.340 0.000 0.000 0.229 150 R C 1.934 178.250 176.300 0.028 0.000 1.120 150 R CA 1.791 57.901 56.100 0.016 0.000 0.967 150 R CB -2.078 28.226 30.300 0.006 0.000 0.862 150 R HN -0.013 nan 8.270 nan 0.000 0.436 151 T N 2.120 116.684 114.554 0.016 0.000 2.624 151 T HA -0.138 4.212 4.350 0.000 0.000 0.268 151 T C 1.903 176.650 174.700 0.077 0.000 1.041 151 T CA 1.793 63.906 62.100 0.021 0.000 1.159 151 T CB -0.250 68.605 68.868 -0.021 0.000 0.863 151 T HN 0.154 nan 8.240 nan 0.000 0.434 152 L N 0.832 122.104 121.223 0.080 0.000 2.046 152 L HA -0.135 4.205 4.340 0.000 0.000 0.208 152 L C 2.644 179.613 176.870 0.166 0.000 1.077 152 L CA 1.301 56.228 54.840 0.146 0.000 0.747 152 L CB -0.551 41.573 42.059 0.108 0.000 0.896 152 L HN 0.309 nan 8.230 nan 0.000 0.432 153 N N 0.297 119.055 118.700 0.097 0.000 2.043 153 N HA -0.212 4.529 4.740 0.000 0.000 0.193 153 N C 1.789 177.340 175.510 0.069 0.000 1.037 153 N CA 1.894 54.983 53.050 0.065 0.000 0.851 153 N CB -0.121 38.389 38.487 0.038 0.000 1.027 153 N HN 0.282 nan 8.380 nan 0.000 0.422 154 A N 0.316 123.188 122.820 0.087 0.000 1.883 154 A HA -0.182 4.139 4.320 0.000 0.000 0.217 154 A C 2.220 179.892 177.584 0.146 0.000 1.186 154 A CA 1.492 53.583 52.037 0.089 0.000 0.624 154 A CB -1.530 17.520 19.000 0.082 0.000 0.822 154 A HN 0.741 nan 8.150 nan 0.000 0.444 155 W N 0.686 121.984 121.300 -0.004 0.000 2.355 155 W HA -0.188 4.472 4.660 0.000 0.000 0.309 155 W C 1.765 178.280 176.519 -0.007 0.000 1.206 155 W CA 1.966 59.315 57.345 0.007 0.000 1.284 155 W CB -0.236 29.243 29.460 0.032 0.000 1.145 155 W HN 0.196 nan 8.180 nan 0.000 0.502 156 V N 1.849 121.701 119.914 -0.103 0.000 2.282 156 V HA -0.361 3.759 4.120 0.000 0.000 0.249 156 V C 2.422 178.366 176.094 -0.250 0.000 1.057 156 V CA 2.579 64.736 62.300 -0.240 0.000 1.032 156 V CB -0.917 30.869 31.823 -0.060 0.000 0.645 156 V HN 0.154 nan 8.190 nan 0.000 0.447 157 K N -0.499 119.818 120.400 -0.138 0.000 2.009 157 K HA -0.162 4.158 4.320 0.000 0.000 0.210 157 K C 2.053 178.551 176.600 -0.171 0.000 1.049 157 K CA 1.592 57.807 56.287 -0.120 0.000 0.929 157 K CB -0.613 31.854 32.500 -0.056 0.000 0.714 157 K HN 0.299 nan 8.250 nan 0.000 0.440 158 V N 1.164 120.973 119.914 -0.175 0.000 2.250 158 V HA -0.291 3.829 4.120 0.000 0.000 0.250 158 V C 2.265 178.130 176.094 -0.380 0.000 1.060 158 V CA 1.895 64.070 62.300 -0.209 0.000 1.030 158 V CB -0.423 31.339 31.823 -0.101 0.000 0.643 158 V HN 0.142 nan 8.190 nan 0.000 0.445 159 V N -0.566 118.964 119.914 -0.639 0.000 2.427 159 V HA -0.215 3.905 4.120 0.000 0.000 0.248 159 V C 2.379 178.196 176.094 -0.462 0.000 1.051 159 V CA 1.859 63.718 62.300 -0.736 0.000 1.048 159 V CB -0.640 30.576 31.823 -1.011 0.000 0.666 159 V HN 0.635 nan 8.190 nan 0.000 0.456 160 E N 0.105 120.114 120.200 -0.319 0.000 2.058 160 E HA -0.249 4.101 4.350 0.000 0.000 0.194 160 E C 2.025 178.531 176.600 -0.158 0.000 0.997 160 E CA 1.694 57.983 56.400 -0.185 0.000 0.801 160 E CB -0.080 29.539 29.700 -0.136 0.000 0.746 160 E HN 0.733 nan 8.360 nan 0.000 0.450 161 E N 0.912 121.014 120.200 -0.163 0.000 1.994 161 E HA -0.146 4.204 4.350 0.000 0.000 0.197 161 E C 2.001 178.511 176.600 -0.149 0.000 0.982 161 E CA 0.631 56.955 56.400 -0.126 0.000 0.855 161 E CB -0.058 29.581 29.700 -0.103 0.000 0.806 161 E HN -0.121 nan 8.360 nan 0.000 0.495 162 K N 0.370 120.669 120.400 -0.169 0.000 2.163 162 K HA -0.276 4.044 4.320 0.000 0.000 0.210 162 K C 1.120 177.577 176.600 -0.238 0.000 1.048 162 K CA 1.364 57.548 56.287 -0.172 0.000 0.928 162 K CB -0.778 31.620 32.500 -0.170 0.000 0.716 162 K HN 0.443 nan 8.250 nan 0.000 0.459 163 A N -1.275 121.308 122.820 -0.395 0.000 5.022 163 A HA -0.294 4.026 4.320 0.000 0.000 0.312 163 A C 0.479 177.462 177.584 -1.003 0.000 1.965 163 A CA 1.634 53.317 52.037 -0.590 0.000 0.712 163 A CB -1.652 17.221 19.000 -0.211 0.000 1.305 163 A HN 0.220 nan 8.150 nan 0.000 0.364 164 F N 1.106 120.942 119.950 -0.190 0.000 2.679 164 F HA 0.545 5.072 4.527 0.000 0.000 0.354 164 F C 0.873 176.634 175.800 -0.064 0.000 1.423 164 F CA 0.405 58.309 58.000 -0.159 0.000 1.141 164 F CB 1.089 39.944 39.000 -0.241 0.000 1.168 164 F HN 0.613 nan 8.300 nan 0.000 0.530 165 S N 1.319 117.037 115.700 0.030 0.000 2.585 165 S HA 0.226 4.696 4.470 0.000 0.000 0.273 165 S C -1.230 173.409 174.600 0.065 0.000 1.339 165 S CA -1.044 57.182 58.200 0.043 0.000 1.028 165 S CB 1.151 64.352 63.200 0.001 0.000 0.906 165 S HN 0.082 nan 8.310 nan 0.000 0.528 166 P HA -0.128 nan 4.420 nan 0.000 0.217 166 P C 0.729 178.070 177.300 0.069 0.000 1.148 166 P CA 1.429 64.572 63.100 0.072 0.000 0.834 166 P CB -0.046 31.689 31.700 0.058 0.000 0.783 167 E N -0.787 119.443 120.200 0.050 0.000 2.265 167 E HA -0.108 4.242 4.350 0.000 0.000 0.196 167 E C 1.937 178.578 176.600 0.069 0.000 0.996 167 E CA 0.449 56.878 56.400 0.048 0.000 0.832 167 E CB -0.788 28.927 29.700 0.026 0.000 0.756 167 E HN 0.050 nan 8.360 nan 0.000 0.491 168 V N 0.926 120.878 119.914 0.062 0.000 2.568 168 V HA -0.250 3.870 4.120 0.000 0.000 0.253 168 V C 1.777 178.015 176.094 0.239 0.000 1.072 168 V CA 1.488 63.852 62.300 0.107 0.000 1.084 168 V CB -0.185 31.640 31.823 0.004 0.000 0.676 168 V HN 0.263 nan 8.190 nan 0.000 0.469 169 I N 0.631 121.314 120.570 0.189 0.000 2.162 169 I HA -0.016 4.154 4.170 0.000 0.000 0.238 169 I C -0.822 175.423 176.117 0.213 0.000 1.076 169 I CA 0.423 61.852 61.300 0.215 0.000 1.353 169 I CB -1.405 36.684 38.000 0.148 0.000 1.063 169 I HN 0.349 nan 8.210 nan 0.000 0.408 173 S N 1.313 116.911 115.700 -0.171 0.000 2.368 173 S HA -0.056 4.414 4.470 0.000 0.000 0.225 173 S C 2.104 176.555 174.600 -0.248 0.000 1.030 173 S CA 1.503 59.544 58.200 -0.264 0.000 0.999 173 S CB -0.710 62.455 63.200 -0.058 0.000 0.844 173 S HN 0.588 nan 8.310 nan 0.000 0.459 174 A N 1.384 124.122 122.820 -0.137 0.000 1.898 174 A HA 0.097 4.417 4.320 0.000 0.000 0.216 174 A C 1.991 179.486 177.584 -0.148 0.000 1.181 174 A CA 0.973 52.946 52.037 -0.107 0.000 0.620 174 A CB -0.637 18.339 19.000 -0.040 0.000 0.819 174 A HN 0.458 nan 8.150 nan 0.000 0.442 175 L N 0.637 121.756 121.223 -0.173 0.000 2.551 175 L HA -0.045 4.295 4.340 0.000 0.000 0.228 175 L C 1.786 178.474 176.870 -0.304 0.000 1.153 175 L CA 1.063 55.793 54.840 -0.183 0.000 0.851 175 L CB -0.134 41.867 42.059 -0.098 0.000 0.959 175 L HN 0.535 nan 8.230 nan 0.000 0.451 176 S N -2.470 112.960 115.700 -0.450 0.000 2.601 176 S HA 0.167 4.638 4.470 0.000 0.000 0.244 176 S C 0.351 174.754 174.600 -0.328 0.000 1.001 176 S CA -0.664 57.234 58.200 -0.504 0.000 0.984 176 S CB -0.182 62.457 63.200 -0.935 0.000 0.842 176 S HN 0.258 nan 8.310 nan 0.000 0.474 177 E N 1.394 121.454 120.200 -0.232 0.000 2.415 177 E HA 0.348 4.698 4.350 0.000 0.000 0.263 177 E C 1.067 177.588 176.600 -0.132 0.000 0.995 177 E CA 0.571 56.875 56.400 -0.160 0.000 0.915 177 E CB 0.218 29.848 29.700 -0.117 0.000 0.951 177 E HN 0.602 nan 8.360 nan 0.000 0.449 178 G N 2.363 111.099 108.800 -0.107 0.000 2.166 178 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 178 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 178 G C 0.364 175.219 174.900 -0.075 0.000 0.986 178 G CA 0.193 45.246 45.100 -0.078 0.000 0.683 178 G HN 0.752 nan 8.290 nan 0.000 0.527 179 A N 0.103 122.860 122.820 -0.106 0.000 2.386 179 A HA 0.737 5.057 4.320 0.000 0.000 0.248 179 A C 1.038 178.605 177.584 -0.029 0.000 1.082 179 A CA 0.992 52.977 52.037 -0.087 0.000 0.789 179 A CB 0.307 19.216 19.000 -0.151 0.000 1.025 179 A HN 1.694 nan 8.150 nan 0.000 0.490 180 T N -0.412 114.155 114.554 0.021 0.000 2.874 180 T HA 0.444 4.794 4.350 0.000 0.000 0.281 180 T C -2.030 172.719 174.700 0.081 0.000 0.994 180 T CA -1.448 60.685 62.100 0.056 0.000 1.015 180 T CB 0.809 69.727 68.868 0.085 0.000 1.028 180 T HN 0.302 nan 8.240 nan 0.000 0.523 181 P HA -0.160 nan 4.420 nan 0.000 0.216 181 P C 1.753 179.168 177.300 0.191 0.000 1.150 181 P CA 1.170 64.404 63.100 0.223 0.000 0.843 181 P CB 0.048 31.760 31.700 0.021 0.000 0.787 182 Q N -0.303 119.559 119.800 0.104 0.000 2.061 182 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 182 Q C 1.612 177.669 176.000 0.096 0.000 0.984 182 Q CA 1.824 57.681 55.803 0.090 0.000 0.846 182 Q CB -0.493 28.279 28.738 0.058 0.000 0.902 182 Q HN 0.168 nan 8.270 nan 0.000 0.421 183 D N 0.463 120.910 120.400 0.080 0.000 2.116 183 D HA -0.195 4.445 4.640 0.000 0.000 0.193 183 D C 2.029 178.344 176.300 0.024 0.000 0.998 183 D CA 1.199 55.223 54.000 0.039 0.000 0.836 183 D CB -0.309 40.489 40.800 -0.003 0.000 0.951 183 D HN 0.324 nan 8.370 nan 0.000 0.449 184 L N 0.818 122.065 121.223 0.040 0.000 2.046 184 L HA -0.178 4.162 4.340 0.000 0.000 0.208 184 L C 2.160 179.073 176.870 0.072 0.000 1.077 184 L CA 0.917 55.764 54.840 0.012 0.000 0.747 184 L CB -0.434 41.605 42.059 -0.034 0.000 0.896 184 L HN -0.002 nan 8.230 nan 0.000 0.432 185 N N -0.556 118.249 118.700 0.175 0.000 2.166 185 N HA -0.085 4.655 4.740 0.000 0.000 0.186 185 N C 1.031 176.618 175.510 0.129 0.000 1.019 185 N CA 0.863 54.020 53.050 0.179 0.000 0.856 185 N CB -0.531 38.079 38.487 0.204 0.000 0.993 185 N HN 0.286 nan 8.380 nan 0.000 0.426 189 N N 0.540 119.350 118.700 0.184 0.000 2.494 189 N HA -0.071 4.669 4.740 0.000 0.000 0.182 189 N C 1.628 177.226 175.510 0.146 0.000 1.076 189 N CA 1.687 54.827 53.050 0.149 0.000 0.908 189 N CB -0.140 38.419 38.487 0.119 0.000 0.967 189 N HN 0.524 nan 8.380 nan 0.000 0.449 190 T N -2.322 112.343 114.554 0.185 0.000 3.035 190 T HA 0.045 4.396 4.350 0.000 0.000 0.268 190 T C 0.907 175.678 174.700 0.120 0.000 1.109 190 T CA 0.001 62.193 62.100 0.155 0.000 1.119 190 T CB -0.418 68.567 68.868 0.194 0.000 0.900 190 T HN -0.188 nan 8.240 nan 0.000 0.503 191 V N 2.709 122.716 119.914 0.155 0.000 2.475 191 V HA 0.369 4.489 4.120 0.000 0.000 0.292 191 V C 1.383 177.545 176.094 0.113 0.000 1.003 191 V CA -0.275 62.083 62.300 0.097 0.000 1.120 191 V CB -0.417 31.493 31.823 0.146 0.000 0.937 191 V HN 0.598 nan 8.190 nan 0.000 0.476 192 G N 4.079 112.927 108.800 0.081 0.000 2.378 192 G HA2 0.492 4.452 3.960 0.000 0.000 0.255 192 G HA3 0.492 4.452 3.960 0.000 0.000 0.255 192 G C 0.755 175.708 174.900 0.088 0.000 1.270 192 G CA 0.527 45.666 45.100 0.064 0.000 0.876 192 G HN 1.475 nan 8.290 nan 0.000 0.521 193 G N 2.420 111.249 108.800 0.048 0.000 2.547 193 G HA2 -0.210 3.751 3.960 0.000 0.000 0.271 193 G HA3 -0.210 3.751 3.960 0.000 0.000 0.271 193 G C 0.401 175.358 174.900 0.094 0.000 1.209 193 G CA 0.730 45.824 45.100 -0.009 0.000 0.959 193 G HN 2.007 nan 8.290 nan 0.000 0.563 194 H N -0.817 118.283 119.070 0.050 0.000 2.770 194 H HA -0.180 4.376 4.556 0.000 0.000 0.309 194 H C 1.818 177.170 175.328 0.040 0.000 1.206 194 H CA 1.136 57.224 56.048 0.068 0.000 1.147 194 H CB -1.380 28.491 29.762 0.181 0.000 1.422 194 H HN 0.660 nan 8.280 nan 0.000 0.420 195 Q N 0.194 120.058 119.800 0.108 0.000 2.061 195 Q HA -0.132 4.209 4.340 0.000 0.000 0.204 195 Q C 2.599 178.642 176.000 0.072 0.000 0.984 195 Q CA 1.741 57.592 55.803 0.079 0.000 0.846 195 Q CB -0.088 28.682 28.738 0.053 0.000 0.902 195 Q HN 0.670 nan 8.270 nan 0.000 0.421 196 A N 1.369 124.243 122.820 0.091 0.000 1.865 196 A HA 0.037 4.357 4.320 0.000 0.000 0.217 196 A C 1.516 179.150 177.584 0.083 0.000 1.191 196 A CA 1.108 53.208 52.037 0.105 0.000 0.623 196 A CB -1.251 17.857 19.000 0.179 0.000 0.826 196 A HN 0.438 nan 8.150 nan 0.000 0.444 202 K N 0.617 121.033 120.400 0.028 0.000 2.097 202 K HA -0.101 4.220 4.320 0.000 0.000 0.206 202 K C 1.447 178.061 176.600 0.024 0.000 1.049 202 K CA 1.996 58.312 56.287 0.047 0.000 0.933 202 K CB -0.040 32.488 32.500 0.046 0.000 0.717 202 K HN 0.512 nan 8.250 nan 0.000 0.442 203 E N 0.010 120.213 120.200 0.005 0.000 2.106 203 E HA -0.119 4.231 4.350 0.000 0.000 0.192 203 E C 1.938 178.520 176.600 -0.030 0.000 0.984 203 E CA 1.284 57.676 56.400 -0.013 0.000 0.806 203 E CB -0.076 29.615 29.700 -0.015 0.000 0.750 203 E HN 0.209 nan 8.360 nan 0.000 0.458 204 T N 1.396 115.937 114.554 -0.022 0.000 2.746 204 T HA -0.124 4.226 4.350 0.000 0.000 0.267 204 T C 1.968 176.623 174.700 -0.076 0.000 1.039 204 T CA 0.888 62.964 62.100 -0.040 0.000 1.142 204 T CB -0.167 68.693 68.868 -0.013 0.000 0.866 204 T HN 0.097 nan 8.240 nan 0.000 0.444 205 I N 1.455 122.024 120.570 -0.001 0.000 2.142 205 I HA -0.203 3.968 4.170 0.000 0.000 0.240 205 I C 2.472 178.508 176.117 -0.134 0.000 1.078 205 I CA 0.983 62.305 61.300 0.036 0.000 1.343 205 I CB -0.372 37.782 38.000 0.256 0.000 1.046 205 I HN 0.160 nan 8.210 nan 0.000 0.405 206 N N 0.788 119.447 118.700 -0.068 0.000 2.094 206 N HA -0.227 4.513 4.740 0.000 0.000 0.191 206 N C 1.746 177.160 175.510 -0.160 0.000 1.023 206 N CA 1.459 54.453 53.050 -0.094 0.000 0.857 206 N CB -0.340 38.122 38.487 -0.043 0.000 1.013 206 N HN 0.435 nan 8.380 nan 0.000 0.426 207 E N 0.520 120.624 120.200 -0.161 0.000 2.058 207 E HA -0.150 4.200 4.350 0.000 0.000 0.194 207 E C 1.699 178.132 176.600 -0.278 0.000 0.997 207 E CA 0.906 57.204 56.400 -0.170 0.000 0.801 207 E CB 0.071 29.695 29.700 -0.127 0.000 0.746 207 E HN 0.315 nan 8.360 nan 0.000 0.450 208 E N 0.253 120.160 120.200 -0.489 0.000 2.077 208 E HA -0.168 4.182 4.350 0.000 0.000 0.193 208 E C 2.057 178.074 176.600 -0.970 0.000 0.989 208 E CA 1.002 56.883 56.400 -0.865 0.000 0.800 208 E CB -0.316 28.410 29.700 -1.622 0.000 0.746 208 E HN 0.254 nan 8.360 nan 0.000 0.452 209 A N 1.651 123.895 122.820 -0.960 0.000 1.908 209 A HA -0.132 4.188 4.320 0.000 0.000 0.218 209 A C 2.445 179.976 177.584 -0.088 0.000 1.181 209 A CA 2.236 53.995 52.037 -0.465 0.000 0.627 209 A CB -0.631 18.244 19.000 -0.209 0.000 0.818 209 A HN 0.273 nan 8.150 nan 0.000 0.445 210 A N -0.380 122.371 122.820 -0.114 0.000 1.933 210 A HA -0.148 4.172 4.320 0.000 0.000 0.218 210 A C 1.984 179.572 177.584 0.007 0.000 1.175 210 A CA 2.161 54.179 52.037 -0.031 0.000 0.628 210 A CB -0.431 18.538 19.000 -0.051 0.000 0.814 210 A HN 0.586 nan 8.150 nan 0.000 0.444 211 E N -0.802 119.385 120.200 -0.021 0.000 2.107 211 E HA -0.167 4.183 4.350 0.000 0.000 0.191 211 E C 1.808 178.477 176.600 0.115 0.000 0.982 211 E CA 1.127 57.538 56.400 0.019 0.000 0.809 211 E CB -0.430 29.263 29.700 -0.012 0.000 0.756 211 E HN 0.690 nan 8.360 nan 0.000 0.459 212 W N 1.678 122.994 121.300 0.027 0.000 2.333 212 W HA -0.219 4.441 4.660 0.000 0.000 0.316 212 W C 0.990 177.636 176.519 0.211 0.000 1.215 212 W CA 2.174 59.621 57.345 0.170 0.000 1.278 212 W CB -0.526 29.046 29.460 0.187 0.000 1.154 212 W HN 0.126 nan 8.180 nan 0.000 0.486 213 D N -0.168 120.419 120.400 0.310 0.000 2.123 213 D HA -0.229 4.411 4.640 0.000 0.000 0.196 213 D C 2.189 178.530 176.300 0.069 0.000 0.992 213 D CA 1.730 55.844 54.000 0.191 0.000 0.833 213 D CB -0.672 40.220 40.800 0.153 0.000 0.954 213 D HN 0.231 nan 8.370 nan 0.000 0.455 214 R N 0.254 120.776 120.500 0.036 0.000 2.117 214 R HA -0.100 4.240 4.340 0.000 0.000 0.243 214 R C 1.938 178.190 176.300 -0.080 0.000 1.143 214 R CA 0.988 57.078 56.100 -0.017 0.000 0.968 214 R CB -0.152 30.137 30.300 -0.018 0.000 0.863 214 R HN 0.221 nan 8.270 nan 0.000 0.444 215 L N -0.895 120.247 121.223 -0.136 0.000 2.585 215 L HA 0.100 4.440 4.340 0.000 0.000 0.226 215 L C -0.100 176.385 176.870 -0.642 0.000 1.113 215 L CA 0.072 54.702 54.840 -0.351 0.000 0.876 215 L CB 0.332 42.145 42.059 -0.410 0.000 1.072 215 L HN 0.194 nan 8.230 nan 0.000 0.468 216 H N -0.565 118.314 119.070 -0.319 0.000 2.448 216 H HA 0.256 4.812 4.556 0.000 0.000 0.237 216 H C -2.369 172.899 175.328 -0.101 0.000 1.391 216 H CA -1.966 53.915 56.048 -0.280 0.000 1.477 216 H CB 0.111 29.586 29.762 -0.478 0.000 1.520 216 H HN -0.080 nan 8.280 nan 0.000 0.502 217 P HA -0.031 nan 4.420 nan 0.000 0.269 217 P C 0.393 177.742 177.300 0.082 0.000 1.215 217 P CA -0.227 62.896 63.100 0.039 0.000 0.780 217 P CB 1.141 32.848 31.700 0.011 0.000 0.898 218 V N 3.981 123.953 119.914 0.098 0.000 2.963 218 V HA 0.112 4.232 4.120 0.000 0.000 0.306 218 V C 0.754 176.965 176.094 0.196 0.000 1.077 218 V CA 0.664 63.032 62.300 0.113 0.000 1.124 218 V CB -0.770 31.107 31.823 0.090 0.000 0.987 218 V HN 0.760 nan 8.190 nan 0.000 0.487 230 E N 2.369 122.683 120.200 0.190 0.000 2.266 230 E HA 0.334 4.684 4.350 0.000 0.000 0.277 230 E C -2.117 174.437 176.600 -0.076 0.000 1.018 230 E CA -2.054 54.389 56.400 0.072 0.000 0.840 230 E CB 1.714 31.446 29.700 0.054 0.000 1.082 230 E HN 0.371 nan 8.360 nan 0.000 0.395 231 P HA 0.109 nan 4.420 nan 0.000 0.275 231 P C -0.593 176.559 177.300 -0.246 0.000 1.227 231 P CA -0.296 62.335 63.100 -0.783 0.000 0.781 231 P CB 0.874 31.567 31.700 -1.678 0.000 0.906 232 R N 1.538 121.955 120.500 -0.139 0.000 2.549 232 R HA 0.344 4.684 4.340 0.000 0.000 0.259 232 R C 1.972 178.203 176.300 -0.115 0.000 1.095 232 R CA -0.454 55.663 56.100 0.028 0.000 1.148 232 R CB -0.956 29.379 30.300 0.059 0.000 1.181 232 R HN 0.587 nan 8.270 nan 0.000 0.571 233 G N 0.235 109.073 108.800 0.063 0.000 2.476 233 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 233 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 233 G C 1.313 176.227 174.900 0.024 0.000 1.164 233 G CA 1.398 46.545 45.100 0.078 0.000 0.768 233 G HN 0.615 nan 8.290 nan 0.000 0.560 234 S N 0.532 116.228 115.700 -0.006 0.000 2.447 234 S HA -0.080 4.390 4.470 0.000 0.000 0.233 234 S C 1.725 176.272 174.600 -0.088 0.000 1.006 234 S CA 1.554 59.734 58.200 -0.034 0.000 0.957 234 S CB -0.173 63.023 63.200 -0.007 0.000 0.773 234 S HN 0.337 nan 8.310 nan 0.000 0.507 235 D N 1.875 122.210 120.400 -0.109 0.000 2.117 235 D HA 0.044 4.684 4.640 0.000 0.000 0.198 235 D C 1.907 178.074 176.300 -0.222 0.000 0.982 235 D CA 1.055 54.996 54.000 -0.098 0.000 0.828 235 D CB -0.279 40.450 40.800 -0.119 0.000 0.967 235 D HN 0.455 nan 8.370 nan 0.000 0.464 236 I N 1.229 121.543 120.570 -0.426 0.000 2.315 236 I HA -0.196 3.974 4.170 0.000 0.000 0.248 236 I C 2.265 177.943 176.117 -0.731 0.000 1.117 236 I CA 0.842 61.772 61.300 -0.618 0.000 1.404 236 I CB -0.132 37.300 38.000 -0.946 0.000 1.071 236 I HN -0.104 nan 8.210 nan 0.000 0.419 237 A N 0.275 122.699 122.820 -0.661 0.000 2.235 237 A HA 0.221 4.541 4.320 0.000 0.000 0.208 237 A C 1.901 179.036 177.584 -0.749 0.000 1.172 237 A CA 0.854 52.182 52.037 -1.182 0.000 0.786 237 A CB -0.767 17.989 19.000 -0.407 0.000 0.804 237 A HN 0.598 nan 8.150 nan 0.000 0.479 238 G N -1.241 107.331 108.800 -0.382 0.000 2.162 238 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 238 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 238 G C 1.089 175.949 174.900 -0.067 0.000 0.976 238 G CA 1.512 46.524 45.100 -0.147 0.000 0.655 238 G HN 1.263 nan 8.290 nan 0.000 0.533 239 T N -3.061 111.448 114.554 -0.075 0.000 2.978 239 T HA 0.135 4.485 4.350 0.000 0.000 0.262 239 T C 2.101 176.799 174.700 -0.004 0.000 1.063 239 T CA 2.258 64.346 62.100 -0.021 0.000 1.140 239 T CB -0.192 68.670 68.868 -0.011 0.000 0.886 239 T HN 1.125 nan 8.240 nan 0.000 0.470 240 T N -0.160 114.393 114.554 -0.002 0.000 3.084 240 T HA 0.392 4.742 4.350 0.000 0.000 0.270 240 T C 0.526 175.252 174.700 0.044 0.000 1.008 240 T CA -0.140 61.972 62.100 0.020 0.000 0.900 240 T CB -0.037 68.845 68.868 0.024 0.000 1.084 240 T HN 0.518 nan 8.240 nan 0.000 0.538 241 S N 1.477 117.207 115.700 0.050 0.000 2.621 241 S HA 0.698 5.168 4.470 0.000 0.000 0.302 241 S C 0.107 174.710 174.600 0.005 0.000 1.093 241 S CA -0.613 57.636 58.200 0.081 0.000 1.017 241 S CB 1.495 64.839 63.200 0.239 0.000 1.077 241 S HN 0.486 nan 8.310 nan 0.000 0.517 242 T N -0.399 114.124 114.554 -0.052 0.000 2.874 242 T HA 0.395 4.745 4.350 0.000 0.000 0.281 242 T C 1.055 175.688 174.700 -0.112 0.000 0.994 242 T CA -0.757 61.294 62.100 -0.082 0.000 1.015 242 T CB 0.664 69.468 68.868 -0.106 0.000 1.028 242 T HN 0.533 nan 8.240 nan 0.000 0.523 243 L N 0.687 121.845 121.223 -0.110 0.000 2.042 243 L HA -0.080 4.260 4.340 0.000 0.000 0.210 243 L C 2.855 179.606 176.870 -0.197 0.000 1.076 243 L CA 1.876 56.631 54.840 -0.142 0.000 0.749 243 L CB -1.096 40.864 42.059 -0.165 0.000 0.893 243 L HN 0.927 nan 8.230 nan 0.000 0.432 244 Q N -0.079 119.600 119.800 -0.202 0.000 2.077 244 Q HA -0.292 4.049 4.340 0.000 0.000 0.206 244 Q C 2.035 177.851 176.000 -0.307 0.000 0.989 244 Q CA 2.533 58.204 55.803 -0.220 0.000 0.853 244 Q CB -0.166 28.462 28.738 -0.183 0.000 0.907 244 Q HN 0.724 nan 8.270 nan 0.000 0.418 245 E N 0.062 120.024 120.200 -0.398 0.000 2.051 245 E HA -0.215 4.135 4.350 0.000 0.000 0.192 245 E C 2.253 178.349 176.600 -0.841 0.000 0.991 245 E CA 1.252 57.186 56.400 -0.778 0.000 0.799 245 E CB -0.075 29.096 29.700 -0.881 0.000 0.748 245 E HN 0.452 nan 8.360 nan 0.000 0.449 246 Q N 0.434 120.021 119.800 -0.355 0.000 2.077 246 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 246 Q C 2.301 178.285 176.000 -0.027 0.000 0.989 246 Q CA 1.423 57.215 55.803 -0.018 0.000 0.853 246 Q CB -0.195 28.554 28.738 0.020 0.000 0.907 246 Q HN 0.349 nan 8.270 nan 0.000 0.418 247 I N 0.197 120.705 120.570 -0.103 0.000 2.226 247 I HA -0.212 3.958 4.170 0.000 0.000 0.245 247 I C 2.349 178.424 176.117 -0.071 0.000 1.100 247 I CA 1.004 62.267 61.300 -0.062 0.000 1.374 247 I CB -0.793 37.151 38.000 -0.094 0.000 1.057 247 I HN 0.310 nan 8.210 nan 0.000 0.413 248 G N 1.301 109.986 108.800 -0.193 0.000 2.553 248 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 248 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 248 G C 0.673 175.519 174.900 -0.090 0.000 1.195 248 G CA 0.325 45.292 45.100 -0.222 0.000 0.779 248 G HN 0.155 nan 8.290 nan 0.000 0.577 252 H N 2.276 121.377 119.070 0.052 0.000 2.852 252 H HA 0.380 4.936 4.556 0.000 0.000 0.362 252 H C -0.258 175.101 175.328 0.051 0.000 1.122 252 H CA 0.653 56.735 56.048 0.057 0.000 1.419 252 H CB 0.860 30.684 29.762 0.103 0.000 1.401 252 H HN 0.330 nan 8.280 nan 0.000 0.609 253 N N 5.702 124.131 118.700 -0.451 0.000 2.485 253 N HA 0.203 4.944 4.740 0.000 0.000 0.243 253 N C -2.567 172.798 175.510 -0.242 0.000 0.987 253 N CA -1.505 51.402 53.050 -0.238 0.000 0.940 253 N CB 0.947 39.326 38.487 -0.180 0.000 1.122 253 N HN 0.392 nan 8.380 nan 0.000 0.509 254 P HA 0.552 nan 4.420 nan 0.000 0.284 254 P C -2.939 174.466 177.300 0.176 0.000 1.292 254 P CA -1.542 61.602 63.100 0.074 0.000 0.800 254 P CB 0.203 31.958 31.700 0.091 0.000 1.188 255 P HA 0.373 nan 4.420 nan 0.000 0.279 255 P C -0.521 176.877 177.300 0.164 0.000 1.252 255 P CA -0.149 63.054 63.100 0.172 0.000 0.811 255 P CB 0.479 32.242 31.700 0.106 0.000 1.035 256 I N 3.593 124.261 120.570 0.164 0.000 2.330 256 I HA 0.237 4.407 4.170 0.000 0.000 0.286 256 I C -1.953 174.190 176.117 0.042 0.000 1.025 256 I CA -2.227 59.123 61.300 0.083 0.000 1.197 256 I CB 1.750 39.746 38.000 -0.005 0.000 1.358 256 I HN 0.127 nan 8.210 nan 0.000 0.467 257 P HA 0.044 nan 4.420 nan 0.000 0.231 257 P C 1.072 178.305 177.300 -0.111 0.000 1.811 257 P CA -0.182 62.907 63.100 -0.018 0.000 1.051 257 P CB 0.427 32.121 31.700 -0.010 0.000 1.951 258 V N 1.104 120.945 119.914 -0.122 0.000 2.490 258 V HA -0.100 4.020 4.120 0.000 0.000 0.250 258 V C 2.307 178.276 176.094 -0.208 0.000 1.061 258 V CA 2.153 64.296 62.300 -0.262 0.000 1.064 258 V CB -2.016 29.686 31.823 -0.202 0.000 0.670 258 V HN 0.310 nan 8.190 nan 0.000 0.461 259 G N -0.132 108.615 108.800 -0.088 0.000 2.402 259 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 259 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 259 G C 1.502 176.345 174.900 -0.096 0.000 1.162 259 G CA 0.780 45.851 45.100 -0.047 0.000 0.777 259 G HN 0.516 nan 8.290 nan 0.000 0.539 260 E N 0.564 120.698 120.200 -0.111 0.000 2.072 260 E HA -0.053 4.297 4.350 0.000 0.000 0.191 260 E C 2.597 179.093 176.600 -0.172 0.000 0.985 260 E CA 0.446 56.778 56.400 -0.115 0.000 0.801 260 E CB -0.251 29.404 29.700 -0.076 0.000 0.750 260 E HN 0.524 nan 8.360 nan 0.000 0.452 261 I N 0.343 120.748 120.570 -0.274 0.000 2.142 261 I HA -0.303 3.867 4.170 0.000 0.000 0.240 261 I C 2.493 178.145 176.117 -0.774 0.000 1.078 261 I CA 1.190 62.194 61.300 -0.494 0.000 1.343 261 I CB -0.379 37.218 38.000 -0.672 0.000 1.046 261 I HN 0.054 nan 8.210 nan 0.000 0.405 262 Y N 2.021 121.817 120.300 -0.841 0.000 2.181 262 Y HA -0.286 4.264 4.550 0.000 0.000 0.288 262 Y C 2.549 178.302 175.900 -0.246 0.000 1.146 262 Y CA 1.657 59.355 58.100 -0.671 0.000 1.164 262 Y CB -0.519 37.708 38.460 -0.389 0.000 0.982 262 Y HN 0.092 nan 8.280 nan 0.000 0.515 263 K N -0.114 120.192 120.400 -0.157 0.000 2.103 263 K HA -0.259 4.061 4.320 0.000 0.000 0.207 263 K C 2.316 178.931 176.600 0.024 0.000 1.048 263 K CA 1.557 57.800 56.287 -0.074 0.000 0.930 263 K CB -0.158 32.286 32.500 -0.093 0.000 0.716 263 K HN 0.082 nan 8.250 nan 0.000 0.444 264 R N 0.219 120.707 120.500 -0.019 0.000 2.075 264 R HA -0.117 4.223 4.340 0.000 0.000 0.232 264 R C 1.717 178.153 176.300 0.226 0.000 1.126 264 R CA 1.813 57.965 56.100 0.086 0.000 0.963 264 R CB -0.766 29.580 30.300 0.076 0.000 0.858 264 R HN 0.352 nan 8.270 nan 0.000 0.435 265 W N 0.582 121.919 121.300 0.061 0.000 2.338 265 W HA -0.054 4.606 4.660 0.000 0.000 0.304 265 W C 2.063 178.581 176.519 -0.002 0.000 1.212 265 W CA 0.521 57.904 57.345 0.063 0.000 1.264 265 W CB -0.997 28.550 29.460 0.145 0.000 1.142 265 W HN 0.126 nan 8.180 nan 0.000 0.512 266 I N -0.165 120.489 120.570 0.141 0.000 2.226 266 I HA -0.313 3.857 4.170 0.000 0.000 0.245 266 I C 2.282 178.361 176.117 -0.063 0.000 1.100 266 I CA 1.383 62.644 61.300 -0.065 0.000 1.374 266 I CB -0.669 37.150 38.000 -0.302 0.000 1.057 266 I HN -0.180 nan 8.210 nan 0.000 0.413 267 I N 0.343 120.933 120.570 0.034 0.000 2.286 267 I HA -0.297 3.874 4.170 0.000 0.000 0.248 267 I C 2.421 178.571 176.117 0.056 0.000 1.115 267 I CA 1.374 62.707 61.300 0.054 0.000 1.392 267 I CB -0.282 37.798 38.000 0.132 0.000 1.065 267 I HN 0.202 nan 8.210 nan 0.000 0.418 268 L N 0.334 121.612 121.223 0.093 0.000 2.042 268 L HA -0.173 4.167 4.340 0.000 0.000 0.210 268 L C 2.672 179.564 176.870 0.037 0.000 1.076 268 L CA 1.698 56.585 54.840 0.078 0.000 0.749 268 L CB -1.137 40.987 42.059 0.109 0.000 0.893 268 L HN 0.330 nan 8.230 nan 0.000 0.432 269 G N -0.089 108.726 108.800 0.025 0.000 2.418 269 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 269 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 269 G C 1.613 176.483 174.900 -0.050 0.000 1.158 269 G CA 0.521 45.611 45.100 -0.016 0.000 0.771 269 G HN 0.219 nan 8.290 nan 0.000 0.545 270 L N 0.572 121.760 121.223 -0.059 0.000 2.012 270 L HA -0.138 4.202 4.340 0.000 0.000 0.210 270 L C 2.794 179.666 176.870 0.003 0.000 1.073 270 L CA 1.095 55.909 54.840 -0.044 0.000 0.748 270 L CB -0.588 41.456 42.059 -0.025 0.000 0.891 270 L HN 0.138 nan 8.230 nan 0.000 0.431 271 N N 0.537 119.251 118.700 0.023 0.000 2.061 271 N HA -0.207 4.533 4.740 0.000 0.000 0.193 271 N C 1.775 177.301 175.510 0.027 0.000 1.030 271 N CA 1.445 54.517 53.050 0.037 0.000 0.856 271 N CB -0.236 38.276 38.487 0.042 0.000 1.023 271 N HN 0.371 nan 8.380 nan 0.000 0.424 272 K N 0.488 120.894 120.400 0.010 0.000 2.097 272 K HA -0.010 4.310 4.320 0.000 0.000 0.206 272 K C 2.160 178.769 176.600 0.015 0.000 1.049 272 K CA 0.758 57.048 56.287 0.006 0.000 0.933 272 K CB -0.141 32.355 32.500 -0.006 0.000 0.717 272 K HN 0.180 nan 8.250 nan 0.000 0.442 273 I N 0.951 121.508 120.570 -0.021 0.000 2.179 273 I HA -0.282 3.889 4.170 0.000 0.000 0.242 273 I C 2.442 178.613 176.117 0.090 0.000 1.088 273 I CA 1.170 62.448 61.300 -0.035 0.000 1.357 273 I CB -0.638 37.111 38.000 -0.417 0.000 1.051 273 I HN 0.020 nan 8.210 nan 0.000 0.409 274 V N -0.508 119.447 119.914 0.068 0.000 2.332 274 V HA -0.203 3.917 4.120 0.000 0.000 0.248 274 V C 1.790 177.957 176.094 0.122 0.000 1.055 274 V CA 1.042 63.417 62.300 0.125 0.000 1.038 274 V CB -0.889 31.000 31.823 0.110 0.000 0.651 274 V HN 0.256 nan 8.190 nan 0.000 0.450 278 S N 0.000 115.776 115.700 0.127 0.000 2.498 278 S HA 0.000 4.470 4.470 0.000 0.000 0.327 278 S CA 0.000 58.255 58.200 0.091 0.000 1.107 278 S CB 0.000 63.245 63.200 0.074 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517