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_B DATA FIRST_RESID 143 DATA SEQUENCE VHQAISPRTL NAWVKVVEEK AFSPEVIPXF SALSEGATPQ DLNTXLNTVG DATA SEQUENCE GHQAAXQXLK ETINEEAAEW DRLHPVHAGP IEPGQXREPR GSDIAGTTST DATA SEQUENCE 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 143 V HA 0.000 nan 4.120 nan 0.000 0.244 143 V C 0.000 175.974 176.094 -0.199 0.000 1.182 143 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 143 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 144 H N 1.653 120.713 119.070 -0.017 0.000 2.487 144 H HA 0.622 5.176 4.556 -0.004 0.000 0.333 144 H C -0.305 175.013 175.328 -0.017 0.000 1.114 144 H CA -0.301 55.738 56.048 -0.016 0.000 1.310 144 H CB 1.330 31.084 29.762 -0.014 0.000 1.462 144 H HN 0.399 nan 8.280 nan 0.000 0.516 145 Q N 0.448 120.313 119.800 0.108 0.000 2.584 145 Q HA 0.373 4.709 4.340 -0.006 0.000 0.235 145 Q C -0.169 175.848 176.000 0.028 0.000 1.079 145 Q CA 0.491 56.320 55.803 0.043 0.000 0.977 145 Q CB 0.454 29.213 28.738 0.034 0.000 1.293 145 Q HN 0.839 nan 8.270 nan 0.000 0.553 146 A N 0.863 123.690 122.820 0.012 0.000 2.203 146 A HA -0.127 4.190 4.320 -0.006 0.000 0.335 146 A C -0.473 177.111 177.584 0.001 0.000 1.146 146 A CA -0.444 51.597 52.037 0.008 0.000 0.628 146 A CB -1.765 17.242 19.000 0.012 0.000 1.787 146 A HN 0.581 nan 8.150 nan 0.000 0.321 147 I N 2.802 123.367 120.570 -0.008 0.000 2.906 147 I HA 0.217 4.384 4.170 -0.006 0.000 0.301 147 I C 1.269 177.384 176.117 -0.002 0.000 1.221 147 I CA 1.891 63.181 61.300 -0.017 0.000 1.435 147 I CB 0.638 38.618 38.000 -0.033 0.000 1.345 147 I HN 1.305 nan 8.210 nan 0.000 0.558 148 S N 7.332 123.030 115.700 -0.003 0.000 2.585 148 S HA 0.333 4.799 4.470 -0.006 0.000 0.273 148 S C -1.625 172.985 174.600 0.017 0.000 1.339 148 S CA -0.858 57.346 58.200 0.006 0.000 1.028 148 S CB 0.794 63.996 63.200 0.003 0.000 0.906 148 S HN 0.551 nan 8.310 nan 0.000 0.528 149 P HA -0.091 nan 4.420 nan 0.000 0.216 149 P C 1.489 178.809 177.300 0.032 0.000 1.150 149 P CA 1.168 64.285 63.100 0.029 0.000 0.843 149 P CB 0.038 31.752 31.700 0.022 0.000 0.787 150 R N -1.179 119.336 120.500 0.024 0.000 2.091 150 R HA -0.093 4.244 4.340 -0.006 0.000 0.238 150 R C 2.223 178.545 176.300 0.037 0.000 1.136 150 R CA 2.004 58.119 56.100 0.025 0.000 0.959 150 R CB -1.088 29.221 30.300 0.015 0.000 0.856 150 R HN 0.185 nan 8.270 nan 0.000 0.437 151 T N 0.849 115.422 114.554 0.031 0.000 2.737 151 T HA -0.048 4.298 4.350 -0.006 0.000 0.265 151 T C 1.720 176.475 174.700 0.093 0.000 1.038 151 T CA 0.975 63.097 62.100 0.037 0.000 1.144 151 T CB -0.073 68.792 68.868 -0.005 0.000 0.866 151 T HN 0.121 nan 8.240 nan 0.000 0.434 152 L N 1.112 122.390 121.223 0.092 0.000 2.141 152 L HA -0.054 4.283 4.340 -0.006 0.000 0.209 152 L C 2.663 179.630 176.870 0.161 0.000 1.094 152 L CA 0.824 55.757 54.840 0.155 0.000 0.763 152 L CB -0.490 41.638 42.059 0.116 0.000 0.908 152 L HN 0.296 nan 8.230 nan 0.000 0.437 153 N N 0.181 118.940 118.700 0.099 0.000 2.106 153 N HA -0.150 4.586 4.740 -0.006 0.000 0.188 153 N C 1.897 177.449 175.510 0.070 0.000 1.029 153 N CA 1.472 54.563 53.050 0.067 0.000 0.848 153 N CB 0.067 38.579 38.487 0.041 0.000 1.007 153 N HN 0.300 nan 8.380 nan 0.000 0.423 154 A N 1.241 124.116 122.820 0.091 0.000 1.902 154 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 154 A C 2.039 179.712 177.584 0.148 0.000 1.181 154 A CA 0.975 53.068 52.037 0.095 0.000 0.623 154 A CB -1.126 17.930 19.000 0.092 0.000 0.818 154 A HN 0.644 nan 8.150 nan 0.000 0.443 155 W N 0.347 121.647 121.300 0.001 0.000 2.379 155 W HA -0.149 4.508 4.660 -0.006 0.000 0.307 155 W C 1.831 178.348 176.519 -0.003 0.000 1.200 155 W CA 1.755 59.109 57.345 0.015 0.000 1.297 155 W CB -0.225 29.258 29.460 0.039 0.000 1.140 155 W HN 0.189 nan 8.180 nan 0.000 0.507 156 V N 1.685 121.553 119.914 -0.076 0.000 2.287 156 V HA -0.354 3.762 4.120 -0.006 0.000 0.248 156 V C 2.429 178.374 176.094 -0.247 0.000 1.053 156 V CA 2.525 64.696 62.300 -0.215 0.000 1.027 156 V CB -0.782 31.008 31.823 -0.055 0.000 0.646 156 V HN 0.108 nan 8.190 nan 0.000 0.447 157 K N -0.640 119.676 120.400 -0.139 0.000 2.009 157 K HA -0.174 4.142 4.320 -0.006 0.000 0.210 157 K C 1.960 178.449 176.600 -0.185 0.000 1.049 157 K CA 1.749 57.962 56.287 -0.125 0.000 0.929 157 K CB -0.554 31.911 32.500 -0.058 0.000 0.714 157 K HN 0.329 nan 8.250 nan 0.000 0.440 158 V N 0.570 120.372 119.914 -0.186 0.000 2.313 158 V HA -0.292 3.824 4.120 -0.006 0.000 0.253 158 V C 2.143 178.006 176.094 -0.385 0.000 1.070 158 V CA 1.875 64.050 62.300 -0.208 0.000 1.057 158 V CB -0.454 31.308 31.823 -0.102 0.000 0.653 158 V HN 0.151 nan 8.190 nan 0.000 0.450 159 V N -1.074 118.470 119.914 -0.616 0.000 2.446 159 V HA -0.120 3.996 4.120 -0.006 0.000 0.244 159 V C 2.343 178.098 176.094 -0.566 0.000 1.039 159 V CA 1.513 63.332 62.300 -0.802 0.000 1.045 159 V CB -0.309 30.854 31.823 -1.101 0.000 0.681 159 V HN 0.560 nan 8.190 nan 0.000 0.459 160 E N 0.166 120.146 120.200 -0.367 0.000 2.031 160 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 160 E C 2.170 178.669 176.600 -0.169 0.000 0.994 160 E CA 1.620 57.899 56.400 -0.201 0.000 0.800 160 E CB -0.068 29.551 29.700 -0.136 0.000 0.752 160 E HN 0.699 nan 8.360 nan 0.000 0.447 161 E N 0.922 121.025 120.200 -0.162 0.000 1.998 161 E HA -0.177 4.170 4.350 -0.006 0.000 0.196 161 E C 1.941 178.461 176.600 -0.133 0.000 1.003 161 E CA 0.885 57.213 56.400 -0.120 0.000 0.829 161 E CB -0.116 29.526 29.700 -0.096 0.000 0.777 161 E HN 0.005 nan 8.360 nan 0.000 0.460 162 K N 0.451 120.750 120.400 -0.168 0.000 2.442 162 K HA 0.009 4.325 4.320 -0.006 0.000 0.198 162 K C 1.311 177.793 176.600 -0.197 0.000 1.042 162 K CA 0.827 57.023 56.287 -0.152 0.000 0.958 162 K CB -0.353 32.065 32.500 -0.138 0.000 0.766 162 K HN 0.303 nan 8.250 nan 0.000 0.474 163 A N 0.997 123.630 122.820 -0.312 0.000 5.059 163 A HA -0.292 4.024 4.320 -0.006 0.000 0.321 163 A C 0.150 177.187 177.584 -0.911 0.000 1.900 163 A CA 1.530 53.296 52.037 -0.453 0.000 0.710 163 A CB -1.692 17.235 19.000 -0.122 0.000 1.348 163 A HN 0.248 nan 8.150 nan 0.000 0.374 164 F N 1.334 121.142 119.950 -0.236 0.000 2.577 164 F HA 0.485 5.008 4.527 -0.007 0.000 0.342 164 F C 0.939 176.665 175.800 -0.123 0.000 1.479 164 F CA 0.279 58.122 58.000 -0.263 0.000 1.110 164 F CB 1.004 39.721 39.000 -0.471 0.000 1.306 164 F HN 0.725 nan 8.300 nan 0.000 0.554 165 S N -0.260 115.445 115.700 0.010 0.000 2.576 165 S HA 0.243 4.709 4.470 -0.006 0.000 0.276 165 S C -1.627 173.005 174.600 0.054 0.000 1.339 165 S CA -0.968 57.252 58.200 0.034 0.000 1.039 165 S CB 1.369 64.571 63.200 0.003 0.000 0.902 165 S HN 0.122 nan 8.310 nan 0.000 0.516 166 P HA -0.177 nan 4.420 nan 0.000 0.218 166 P C 1.263 178.601 177.300 0.064 0.000 1.147 166 P CA 1.490 64.627 63.100 0.060 0.000 0.827 166 P CB 0.010 31.740 31.700 0.050 0.000 0.778 167 E N -0.443 119.788 120.200 0.051 0.000 2.147 167 E HA -0.192 4.154 4.350 -0.006 0.000 0.199 167 E C 1.743 178.395 176.600 0.088 0.000 1.005 167 E CA 1.059 57.492 56.400 0.055 0.000 0.810 167 E CB -0.539 29.178 29.700 0.030 0.000 0.736 167 E HN -0.034 nan 8.360 nan 0.000 0.460 168 V N 0.716 120.685 119.914 0.092 0.000 2.380 168 V HA -0.301 3.815 4.120 -0.006 0.000 0.251 168 V C 2.130 178.388 176.094 0.274 0.000 1.063 168 V CA 1.889 64.287 62.300 0.162 0.000 1.055 168 V CB -0.387 31.513 31.823 0.128 0.000 0.657 168 V HN 0.354 nan 8.190 nan 0.000 0.455 169 I N -1.022 119.665 120.570 0.195 0.000 2.277 169 I HA -0.012 4.154 4.170 -0.006 0.000 0.243 169 I C -0.903 175.337 176.117 0.205 0.000 1.094 169 I CA 0.240 61.664 61.300 0.207 0.000 1.393 169 I CB -1.291 36.783 38.000 0.125 0.000 1.078 169 I HN 0.338 nan 8.210 nan 0.000 0.417 173 S N 0.666 116.351 115.700 -0.024 0.000 2.370 173 S HA -0.094 4.372 4.470 -0.006 0.000 0.226 173 S C 2.085 176.569 174.600 -0.193 0.000 1.033 173 S CA 1.764 59.888 58.200 -0.127 0.000 1.011 173 S CB -0.579 62.638 63.200 0.029 0.000 0.852 173 S HN 0.589 nan 8.310 nan 0.000 0.457 174 A N 1.059 123.810 122.820 -0.115 0.000 1.873 174 A HA 0.097 4.413 4.320 -0.006 0.000 0.215 174 A C 2.070 179.558 177.584 -0.160 0.000 1.186 174 A CA 1.077 53.052 52.037 -0.103 0.000 0.616 174 A CB -0.723 18.254 19.000 -0.039 0.000 0.823 174 A HN 0.526 nan 8.150 nan 0.000 0.442 175 L N 0.738 121.845 121.223 -0.193 0.000 2.362 175 L HA -0.106 4.231 4.340 -0.006 0.000 0.219 175 L C 2.226 178.890 176.870 -0.344 0.000 1.134 175 L CA 1.319 56.031 54.840 -0.214 0.000 0.807 175 L CB -0.264 41.698 42.059 -0.161 0.000 0.927 175 L HN 0.592 nan 8.230 nan 0.000 0.447 176 S N -2.260 113.131 115.700 -0.516 0.000 2.597 176 S HA 0.094 4.560 4.470 -0.006 0.000 0.224 176 S C 0.570 174.965 174.600 -0.342 0.000 0.955 176 S CA -0.519 57.342 58.200 -0.566 0.000 0.933 176 S CB -0.170 62.409 63.200 -1.035 0.000 0.788 176 S HN 0.171 nan 8.310 nan 0.000 0.488 177 E N 1.710 121.764 120.200 -0.244 0.000 2.480 177 E HA 0.227 4.574 4.350 -0.006 0.000 0.258 177 E C 1.242 177.762 176.600 -0.133 0.000 0.984 177 E CA 1.026 57.330 56.400 -0.160 0.000 0.930 177 E CB 0.458 30.089 29.700 -0.115 0.000 0.936 177 E HN 0.609 nan 8.360 nan 0.000 0.466 178 G N 2.565 111.299 108.800 -0.111 0.000 2.168 178 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.263 178 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.263 178 G C 0.518 175.363 174.900 -0.092 0.000 0.977 178 G CA 0.328 45.376 45.100 -0.086 0.000 0.659 178 G HN 0.790 nan 8.290 nan 0.000 0.533 179 A N 0.590 123.334 122.820 -0.126 0.000 2.462 179 A HA 0.642 4.958 4.320 -0.006 0.000 0.243 179 A C 1.090 178.628 177.584 -0.077 0.000 1.076 179 A CA 1.136 53.102 52.037 -0.119 0.000 0.773 179 A CB 0.167 19.054 19.000 -0.188 0.000 1.010 179 A HN 1.730 nan 8.150 nan 0.000 0.493 180 T N 0.637 115.164 114.554 -0.045 0.000 2.849 180 T HA 0.401 4.747 4.350 -0.006 0.000 0.284 180 T C -1.943 172.775 174.700 0.029 0.000 1.004 180 T CA -1.359 60.734 62.100 -0.011 0.000 1.021 180 T CB 0.689 69.555 68.868 -0.003 0.000 1.013 180 T HN 0.320 nan 8.240 nan 0.000 0.527 181 P HA -0.183 nan 4.420 nan 0.000 0.216 181 P C 1.781 179.178 177.300 0.162 0.000 1.153 181 P CA 1.167 64.381 63.100 0.190 0.000 0.858 181 P CB 0.022 31.726 31.700 0.007 0.000 0.789 182 Q N -0.266 119.578 119.800 0.075 0.000 2.096 182 Q HA -0.219 4.117 4.340 -0.006 0.000 0.204 182 Q C 1.392 177.425 176.000 0.054 0.000 0.982 182 Q CA 1.781 57.620 55.803 0.061 0.000 0.850 182 Q CB -0.453 28.305 28.738 0.033 0.000 0.901 182 Q HN 0.227 nan 8.270 nan 0.000 0.422 183 D N 0.432 120.847 120.400 0.024 0.000 2.144 183 D HA -0.113 4.523 4.640 -0.006 0.000 0.200 183 D C 2.096 178.378 176.300 -0.029 0.000 0.978 183 D CA 0.803 54.797 54.000 -0.011 0.000 0.833 183 D CB -0.145 40.625 40.800 -0.049 0.000 0.961 183 D HN 0.318 nan 8.370 nan 0.000 0.470 184 L N 0.999 122.210 121.223 -0.021 0.000 2.046 184 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 184 L C 2.148 179.029 176.870 0.018 0.000 1.077 184 L CA 0.834 55.636 54.840 -0.063 0.000 0.747 184 L CB -0.450 41.530 42.059 -0.131 0.000 0.896 184 L HN -0.029 nan 8.230 nan 0.000 0.432 185 N N -0.429 118.352 118.700 0.135 0.000 2.104 185 N HA -0.093 4.643 4.740 -0.006 0.000 0.190 185 N C 1.060 176.632 175.510 0.103 0.000 1.024 185 N CA 1.003 54.142 53.050 0.148 0.000 0.853 185 N CB -0.634 37.957 38.487 0.174 0.000 1.008 185 N HN 0.281 nan 8.380 nan 0.000 0.424 189 N N 0.886 119.692 118.700 0.177 0.000 2.166 189 N HA -0.127 4.610 4.740 -0.006 0.000 0.186 189 N C 1.717 177.318 175.510 0.151 0.000 1.019 189 N CA 2.199 55.335 53.050 0.143 0.000 0.856 189 N CB -0.276 38.278 38.487 0.112 0.000 0.993 189 N HN 0.542 nan 8.380 nan 0.000 0.426 190 T N -1.996 112.672 114.554 0.191 0.000 3.072 190 T HA 0.049 4.395 4.350 -0.006 0.000 0.266 190 T C 0.837 175.619 174.700 0.137 0.000 1.127 190 T CA -0.004 62.197 62.100 0.168 0.000 1.107 190 T CB -0.467 68.521 68.868 0.199 0.000 0.910 190 T HN -0.174 nan 8.240 nan 0.000 0.513 191 V N 2.554 122.574 119.914 0.176 0.000 2.425 191 V HA 0.441 4.558 4.120 -0.006 0.000 0.276 191 V C 1.242 177.414 176.094 0.129 0.000 1.017 191 V CA -0.244 62.114 62.300 0.097 0.000 1.062 191 V CB -0.246 31.667 31.823 0.151 0.000 0.997 191 V HN 0.600 nan 8.190 nan 0.000 0.476 192 G N 3.619 112.488 108.800 0.115 0.000 2.377 192 G HA2 0.563 4.519 3.960 -0.006 0.000 0.299 192 G HA3 0.563 4.519 3.960 -0.006 0.000 0.299 192 G C 0.635 175.649 174.900 0.189 0.000 1.150 192 G CA 0.403 45.575 45.100 0.120 0.000 0.847 192 G HN 1.316 nan 8.290 nan 0.000 0.501 193 G N 2.021 110.878 108.800 0.095 0.000 2.596 193 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.295 193 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.295 193 G C 0.500 175.489 174.900 0.149 0.000 1.240 193 G CA 0.832 45.944 45.100 0.019 0.000 0.985 193 G HN 1.988 nan 8.290 nan 0.000 0.555 194 H N -0.444 118.693 119.070 0.112 0.000 2.458 194 H HA -0.173 4.379 4.556 -0.006 0.000 0.322 194 H C 1.808 177.223 175.328 0.145 0.000 1.038 194 H CA 1.363 57.527 56.048 0.193 0.000 1.120 194 H CB -1.485 28.466 29.762 0.316 0.000 1.489 194 H HN 0.638 nan 8.280 nan 0.000 0.399 195 Q N 0.355 120.252 119.800 0.163 0.000 2.096 195 Q HA -0.198 4.138 4.340 -0.006 0.000 0.208 195 Q C 2.507 178.571 176.000 0.107 0.000 0.993 195 Q CA 2.189 58.060 55.803 0.114 0.000 0.862 195 Q CB -0.181 28.599 28.738 0.070 0.000 0.915 195 Q HN 0.772 nan 8.270 nan 0.000 0.416 196 A N 0.098 122.988 122.820 0.116 0.000 2.021 196 A HA 0.360 4.677 4.320 -0.006 0.000 0.216 196 A C 1.280 178.924 177.584 0.099 0.000 1.163 196 A CA 0.582 52.675 52.037 0.092 0.000 0.676 196 A CB -0.586 18.459 19.000 0.076 0.000 0.818 196 A HN 0.366 nan 8.150 nan 0.000 0.453 202 K N 0.260 120.674 120.400 0.023 0.000 2.057 202 K HA -0.154 4.162 4.320 -0.006 0.000 0.207 202 K C 1.871 178.487 176.600 0.028 0.000 1.049 202 K CA 1.895 58.210 56.287 0.046 0.000 0.931 202 K CB -0.041 32.487 32.500 0.046 0.000 0.714 202 K HN 0.420 nan 8.250 nan 0.000 0.440 203 E N -0.093 120.112 120.200 0.009 0.000 2.152 203 E HA -0.116 4.231 4.350 -0.006 0.000 0.192 203 E C 1.621 178.208 176.600 -0.022 0.000 0.983 203 E CA 1.272 57.668 56.400 -0.006 0.000 0.818 203 E CB 0.046 29.742 29.700 -0.008 0.000 0.758 203 E HN 0.332 nan 8.360 nan 0.000 0.467 204 T N 1.437 115.978 114.554 -0.021 0.000 2.708 204 T HA -0.090 4.257 4.350 -0.006 0.000 0.266 204 T C 2.080 176.750 174.700 -0.050 0.000 1.037 204 T CA 1.263 63.341 62.100 -0.037 0.000 1.146 204 T CB -0.190 68.660 68.868 -0.030 0.000 0.865 204 T HN 0.163 nan 8.240 nan 0.000 0.435 205 I N 1.659 122.235 120.570 0.010 0.000 2.208 205 I HA -0.235 3.931 4.170 -0.006 0.000 0.245 205 I C 2.444 178.520 176.117 -0.068 0.000 1.097 205 I CA 0.997 62.330 61.300 0.054 0.000 1.363 205 I CB -0.440 37.694 38.000 0.225 0.000 1.051 205 I HN 0.172 nan 8.210 nan 0.000 0.413 206 N N 0.858 119.535 118.700 -0.040 0.000 2.104 206 N HA -0.201 4.536 4.740 -0.006 0.000 0.190 206 N C 1.730 177.166 175.510 -0.123 0.000 1.024 206 N CA 1.417 54.428 53.050 -0.065 0.000 0.853 206 N CB -0.300 38.170 38.487 -0.029 0.000 1.008 206 N HN 0.464 nan 8.380 nan 0.000 0.424 207 E N 0.723 120.848 120.200 -0.125 0.000 2.077 207 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 207 E C 1.754 178.209 176.600 -0.242 0.000 0.989 207 E CA 0.920 57.234 56.400 -0.143 0.000 0.800 207 E CB -0.088 29.547 29.700 -0.109 0.000 0.746 207 E HN 0.511 nan 8.360 nan 0.000 0.452 208 E N 0.722 120.689 120.200 -0.388 0.000 2.077 208 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 208 E C 2.130 178.151 176.600 -0.965 0.000 0.989 208 E CA 0.877 56.837 56.400 -0.733 0.000 0.800 208 E CB -0.145 28.875 29.700 -1.134 0.000 0.746 208 E HN 0.218 nan 8.360 nan 0.000 0.452 209 A N 1.621 123.919 122.820 -0.870 0.000 1.908 209 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 209 A C 2.416 179.918 177.584 -0.137 0.000 1.181 209 A CA 1.823 53.566 52.037 -0.490 0.000 0.627 209 A CB -0.712 18.186 19.000 -0.171 0.000 0.818 209 A HN 0.302 nan 8.150 nan 0.000 0.445 210 A N -0.428 122.312 122.820 -0.135 0.000 1.933 210 A HA -0.144 4.173 4.320 -0.006 0.000 0.218 210 A C 1.970 179.537 177.584 -0.028 0.000 1.175 210 A CA 2.147 54.154 52.037 -0.051 0.000 0.628 210 A CB -0.445 18.520 19.000 -0.058 0.000 0.814 210 A HN 0.584 nan 8.150 nan 0.000 0.444 211 E N -0.596 119.561 120.200 -0.072 0.000 2.047 211 E HA -0.195 4.151 4.350 -0.006 0.000 0.191 211 E C 1.835 178.470 176.600 0.058 0.000 0.987 211 E CA 1.372 57.751 56.400 -0.036 0.000 0.799 211 E CB -0.456 29.198 29.700 -0.075 0.000 0.752 211 E HN 0.690 nan 8.360 nan 0.000 0.449 212 W N 1.610 122.878 121.300 -0.055 0.000 2.317 212 W HA -0.243 4.414 4.660 -0.005 0.000 0.318 212 W C 1.100 177.735 176.519 0.193 0.000 1.227 212 W CA 2.214 59.650 57.345 0.153 0.000 1.269 212 W CB -0.529 29.056 29.460 0.208 0.000 1.155 212 W HN 0.142 nan 8.180 nan 0.000 0.484 213 D N -0.261 120.320 120.400 0.300 0.000 2.117 213 D HA -0.206 4.430 4.640 -0.006 0.000 0.197 213 D C 2.204 178.520 176.300 0.026 0.000 0.987 213 D CA 1.711 55.817 54.000 0.177 0.000 0.829 213 D CB -0.594 40.290 40.800 0.141 0.000 0.961 213 D HN 0.233 nan 8.370 nan 0.000 0.460 214 R N 0.361 120.858 120.500 -0.004 0.000 2.105 214 R HA -0.050 4.286 4.340 -0.006 0.000 0.239 214 R C 2.102 178.334 176.300 -0.114 0.000 1.135 214 R CA 0.825 56.895 56.100 -0.051 0.000 0.967 214 R CB -0.156 30.117 30.300 -0.045 0.000 0.861 214 R HN 0.196 nan 8.270 nan 0.000 0.442 215 L N -0.667 120.450 121.223 -0.178 0.000 2.492 215 L HA 0.020 4.356 4.340 -0.006 0.000 0.223 215 L C 0.156 176.654 176.870 -0.620 0.000 1.132 215 L CA 0.448 55.074 54.840 -0.356 0.000 0.850 215 L CB 0.088 41.913 42.059 -0.391 0.000 0.966 215 L HN 0.235 nan 8.230 nan 0.000 0.454 216 H N -0.219 118.644 119.070 -0.345 0.000 2.348 216 H HA 0.232 4.785 4.556 -0.005 0.000 0.232 216 H C -2.275 172.913 175.328 -0.233 0.000 1.419 216 H CA -1.812 54.042 56.048 -0.323 0.000 1.416 216 H CB 0.213 29.688 29.762 -0.478 0.000 1.510 216 H HN -0.027 nan 8.280 nan 0.000 0.507 217 P HA -0.028 nan 4.420 nan 0.000 0.269 217 P C 0.155 177.221 177.300 -0.391 0.000 1.209 217 P CA -0.177 62.812 63.100 -0.186 0.000 0.776 217 P CB 1.449 33.075 31.700 -0.123 0.000 0.876 218 V N 3.743 123.508 119.914 -0.249 0.000 2.614 218 V HA 0.094 4.210 4.120 -0.006 0.000 0.291 218 V C 0.591 176.498 176.094 -0.313 0.000 1.049 218 V CA 0.073 62.223 62.300 -0.250 0.000 1.038 218 V CB -0.672 31.105 31.823 -0.077 0.000 0.980 218 V HN 0.576 nan 8.190 nan 0.000 0.481 219 H N 1.755 120.846 119.070 0.035 0.000 2.573 219 H HA 0.739 5.291 4.556 -0.006 0.000 0.351 219 H C 0.499 175.844 175.328 0.029 0.000 1.163 219 H CA -0.134 55.929 56.048 0.026 0.000 1.205 219 H CB 1.491 31.267 29.762 0.023 0.000 1.605 219 H HN 0.802 nan 8.280 nan 0.000 0.525 220 A N 1.811 124.718 122.820 0.146 0.000 2.911 220 A HA 0.613 4.930 4.320 -0.006 0.000 0.202 220 A C 0.970 178.602 177.584 0.081 0.000 2.026 220 A CA 0.167 52.256 52.037 0.087 0.000 0.923 220 A CB -0.945 18.092 19.000 0.061 0.000 1.859 220 A HN 1.119 nan 8.150 nan 0.000 0.782 221 G N -1.415 107.418 108.800 0.054 0.000 2.806 221 G HA2 0.019 3.976 3.960 -0.006 0.000 0.236 221 G HA3 0.019 3.976 3.960 -0.006 0.000 0.236 221 G C -2.130 172.798 174.900 0.047 0.000 1.387 221 G CA -0.021 45.105 45.100 0.044 0.000 0.884 221 G HN 1.055 nan 8.290 nan 0.000 0.560 222 P HA 0.697 nan 4.420 nan 0.000 0.285 222 P C -0.189 177.139 177.300 0.047 0.000 1.285 222 P CA -0.964 62.160 63.100 0.039 0.000 0.854 222 P CB 0.993 32.710 31.700 0.029 0.000 1.180 223 I N 1.048 121.647 120.570 0.047 0.000 2.441 223 I HA 0.122 4.289 4.170 -0.006 0.000 0.287 223 I C 1.135 177.277 176.117 0.043 0.000 1.049 223 I CA -0.484 60.847 61.300 0.052 0.000 1.381 223 I CB 0.225 38.255 38.000 0.049 0.000 1.409 223 I HN 0.181 nan 8.210 nan 0.000 0.523 224 E N 7.553 127.780 120.200 0.047 0.000 2.404 224 E HA 0.176 4.522 4.350 -0.006 0.000 0.261 224 E C -2.120 174.508 176.600 0.046 0.000 1.074 224 E CA -1.815 54.610 56.400 0.043 0.000 0.917 224 E CB 0.024 29.751 29.700 0.046 0.000 0.965 224 E HN 0.290 nan 8.360 nan 0.000 0.433 225 P HA -0.007 nan 4.420 nan 0.000 0.266 225 P C 0.706 178.040 177.300 0.057 0.000 1.195 225 P CA 0.670 63.794 63.100 0.039 0.000 0.768 225 P CB 0.425 32.142 31.700 0.028 0.000 0.838 226 G N 0.600 109.438 108.800 0.064 0.000 2.184 226 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.264 226 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.264 226 G C 0.250 175.269 174.900 0.200 0.000 0.975 226 G CA 0.056 45.217 45.100 0.101 0.000 0.642 226 G HN 0.556 nan 8.290 nan 0.000 0.536 230 E N 3.965 124.303 120.200 0.231 0.000 2.259 230 E HA 0.273 4.620 4.350 -0.006 0.000 0.281 230 E C -1.807 174.837 176.600 0.073 0.000 1.037 230 E CA -2.071 54.421 56.400 0.153 0.000 0.854 230 E CB 0.968 30.747 29.700 0.132 0.000 1.051 230 E HN 0.377 nan 8.360 nan 0.000 0.409 231 P HA 0.076 nan 4.420 nan 0.000 0.271 231 P C -0.799 176.423 177.300 -0.130 0.000 1.218 231 P CA -0.236 62.571 63.100 -0.488 0.000 0.780 231 P CB 0.672 31.498 31.700 -1.458 0.000 0.901 232 R N 1.057 121.505 120.500 -0.088 0.000 2.553 232 R HA 0.337 4.673 4.340 -0.006 0.000 0.263 232 R C 1.971 178.175 176.300 -0.159 0.000 1.066 232 R CA -0.371 55.755 56.100 0.043 0.000 1.135 232 R CB -0.836 29.498 30.300 0.058 0.000 1.148 232 R HN 0.625 nan 8.270 nan 0.000 0.558 233 G N 0.144 108.958 108.800 0.024 0.000 2.440 233 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.218 233 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.218 233 G C 1.270 176.152 174.900 -0.031 0.000 1.154 233 G CA 1.246 46.349 45.100 0.006 0.000 0.767 233 G HN 0.615 nan 8.290 nan 0.000 0.552 234 S N 0.581 116.255 115.700 -0.042 0.000 2.447 234 S HA -0.080 4.387 4.470 -0.006 0.000 0.233 234 S C 1.700 176.224 174.600 -0.127 0.000 1.006 234 S CA 1.514 59.675 58.200 -0.065 0.000 0.957 234 S CB -0.145 63.041 63.200 -0.024 0.000 0.773 234 S HN 0.339 nan 8.310 nan 0.000 0.507 235 D N 1.879 122.185 120.400 -0.157 0.000 2.123 235 D HA 0.070 4.707 4.640 -0.006 0.000 0.200 235 D C 1.931 178.038 176.300 -0.322 0.000 0.976 235 D CA 1.024 54.929 54.000 -0.158 0.000 0.831 235 D CB -0.305 40.398 40.800 -0.161 0.000 0.974 235 D HN 0.441 nan 8.370 nan 0.000 0.469 236 I N 1.432 121.674 120.570 -0.546 0.000 2.286 236 I HA -0.218 3.949 4.170 -0.006 0.000 0.248 236 I C 2.274 177.916 176.117 -0.792 0.000 1.115 236 I CA 0.949 61.816 61.300 -0.721 0.000 1.392 236 I CB -0.141 37.218 38.000 -1.068 0.000 1.065 236 I HN -0.100 nan 8.210 nan 0.000 0.418 237 A N 0.360 122.743 122.820 -0.728 0.000 2.235 237 A HA 0.238 4.554 4.320 -0.006 0.000 0.208 237 A C 1.865 178.988 177.584 -0.768 0.000 1.172 237 A CA 0.758 52.054 52.037 -1.234 0.000 0.786 237 A CB -0.851 17.843 19.000 -0.509 0.000 0.804 237 A HN 0.586 nan 8.150 nan 0.000 0.479 238 G N -1.618 106.940 108.800 -0.403 0.000 2.179 238 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.257 238 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.257 238 G C 0.769 175.625 174.900 -0.073 0.000 1.010 238 G CA 1.023 46.032 45.100 -0.151 0.000 0.736 238 G HN 0.470 nan 8.290 nan 0.000 0.513 239 T N -0.297 114.206 114.554 -0.085 0.000 2.976 239 T HA 0.102 4.448 4.350 -0.006 0.000 0.257 239 T C 2.351 177.046 174.700 -0.008 0.000 1.051 239 T CA 2.111 64.194 62.100 -0.029 0.000 1.141 239 T CB -0.025 68.827 68.868 -0.026 0.000 0.881 239 T HN 0.968 nan 8.240 nan 0.000 0.461 240 T N 0.067 114.616 114.554 -0.008 0.000 3.084 240 T HA 0.315 4.661 4.350 -0.006 0.000 0.270 240 T C 0.501 175.228 174.700 0.045 0.000 1.008 240 T CA -0.513 61.598 62.100 0.018 0.000 0.900 240 T CB 0.000 68.881 68.868 0.021 0.000 1.084 240 T HN 0.284 nan 8.240 nan 0.000 0.538 241 S N 1.523 117.256 115.700 0.055 0.000 2.532 241 S HA 0.670 5.136 4.470 -0.006 0.000 0.301 241 S C 0.099 174.720 174.600 0.035 0.000 1.083 241 S CA -0.682 57.579 58.200 0.101 0.000 1.025 241 S CB 1.500 64.865 63.200 0.275 0.000 1.056 241 S HN 0.470 nan 8.310 nan 0.000 0.494 242 T N 0.115 114.661 114.554 -0.014 0.000 2.849 242 T HA 0.360 4.707 4.350 -0.006 0.000 0.284 242 T C 1.123 175.801 174.700 -0.038 0.000 1.004 242 T CA -0.768 61.313 62.100 -0.032 0.000 1.021 242 T CB 0.538 69.370 68.868 -0.060 0.000 1.013 242 T HN 0.515 nan 8.240 nan 0.000 0.527 243 L N 0.878 122.084 121.223 -0.029 0.000 2.043 243 L HA -0.132 4.204 4.340 -0.006 0.000 0.212 243 L C 2.767 179.599 176.870 -0.063 0.000 1.075 243 L CA 1.796 56.618 54.840 -0.029 0.000 0.752 243 L CB -0.881 41.168 42.059 -0.018 0.000 0.891 243 L HN 0.686 nan 8.230 nan 0.000 0.432 244 Q N -0.506 119.242 119.800 -0.086 0.000 2.170 244 Q HA -0.221 4.116 4.340 -0.006 0.000 0.203 244 Q C 2.132 178.007 176.000 -0.208 0.000 0.976 244 Q CA 1.764 57.496 55.803 -0.119 0.000 0.858 244 Q CB -0.181 28.494 28.738 -0.106 0.000 0.907 244 Q HN 0.693 nan 8.270 nan 0.000 0.433 245 E N 0.676 120.706 120.200 -0.284 0.000 2.107 245 E HA -0.161 4.185 4.350 -0.006 0.000 0.191 245 E C 2.119 178.387 176.600 -0.554 0.000 0.982 245 E CA 0.618 56.652 56.400 -0.611 0.000 0.809 245 E CB 0.084 29.372 29.700 -0.686 0.000 0.756 245 E HN 0.394 nan 8.360 nan 0.000 0.459 246 Q N 0.480 120.199 119.800 -0.136 0.000 2.020 246 Q HA -0.176 4.161 4.340 -0.006 0.000 0.202 246 Q C 2.281 178.309 176.000 0.047 0.000 0.982 246 Q CA 1.340 57.216 55.803 0.121 0.000 0.838 246 Q CB -0.166 28.622 28.738 0.083 0.000 0.899 246 Q HN 0.294 nan 8.270 nan 0.000 0.423 247 I N 0.510 121.055 120.570 -0.042 0.000 2.163 247 I HA -0.251 3.915 4.170 -0.006 0.000 0.243 247 I C 2.385 178.466 176.117 -0.060 0.000 1.085 247 I CA 1.248 62.516 61.300 -0.053 0.000 1.347 247 I CB -0.812 37.141 38.000 -0.078 0.000 1.044 247 I HN 0.325 nan 8.210 nan 0.000 0.408 248 G N 0.967 109.684 108.800 -0.139 0.000 2.529 248 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.219 248 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.219 248 G C 0.710 175.570 174.900 -0.066 0.000 1.177 248 G CA 0.356 45.358 45.100 -0.164 0.000 0.773 248 G HN 0.163 nan 8.290 nan 0.000 0.573 252 H N 1.739 120.823 119.070 0.024 0.000 2.679 252 H HA 0.460 5.012 4.556 -0.007 0.000 0.369 252 H C -0.571 174.777 175.328 0.033 0.000 1.178 252 H CA 0.548 56.617 56.048 0.034 0.000 1.419 252 H CB 0.849 30.660 29.762 0.080 0.000 1.458 252 H HN 0.338 nan 8.280 nan 0.000 0.605 253 N N 4.146 122.545 118.700 -0.502 0.000 2.479 253 N HA 0.241 4.977 4.740 -0.006 0.000 0.261 253 N C -2.564 172.793 175.510 -0.255 0.000 0.979 253 N CA -1.321 51.570 53.050 -0.265 0.000 0.930 253 N CB 1.178 39.555 38.487 -0.184 0.000 1.172 253 N HN 0.419 nan 8.380 nan 0.000 0.499 254 P HA 0.411 nan 4.420 nan 0.000 0.279 254 P C -2.872 174.556 177.300 0.213 0.000 1.252 254 P CA -1.474 61.677 63.100 0.085 0.000 0.811 254 P CB 0.719 32.474 31.700 0.091 0.000 1.035 255 P HA 0.253 nan 4.420 nan 0.000 0.274 255 P C -0.583 176.806 177.300 0.149 0.000 1.237 255 P CA -0.016 63.185 63.100 0.169 0.000 0.793 255 P CB 0.257 32.011 31.700 0.091 0.000 0.977 256 I N 3.500 124.155 120.570 0.141 0.000 2.371 256 I HA 0.257 4.423 4.170 -0.006 0.000 0.282 256 I C -2.025 174.081 176.117 -0.017 0.000 1.031 256 I CA -2.040 59.278 61.300 0.029 0.000 1.180 256 I CB 1.266 39.213 38.000 -0.088 0.000 1.336 256 I HN 0.169 nan 8.210 nan 0.000 0.467 257 P HA 0.056 nan 4.420 nan 0.000 0.231 257 P C 1.147 178.354 177.300 -0.155 0.000 1.811 257 P CA -0.183 62.882 63.100 -0.059 0.000 1.051 257 P CB 0.386 32.059 31.700 -0.045 0.000 1.951 258 V N 0.984 120.788 119.914 -0.183 0.000 2.469 258 V HA -0.121 3.995 4.120 -0.006 0.000 0.251 258 V C 2.273 178.214 176.094 -0.256 0.000 1.064 258 V CA 2.213 64.313 62.300 -0.333 0.000 1.066 258 V CB -2.034 29.590 31.823 -0.331 0.000 0.667 258 V HN 0.310 nan 8.190 nan 0.000 0.461 259 G N -0.179 108.542 108.800 -0.132 0.000 2.402 259 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.216 259 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.216 259 G C 1.517 176.344 174.900 -0.122 0.000 1.162 259 G CA 0.782 45.832 45.100 -0.084 0.000 0.777 259 G HN 0.551 nan 8.290 nan 0.000 0.539 260 E N 0.444 120.560 120.200 -0.139 0.000 2.072 260 E HA -0.069 4.278 4.350 -0.006 0.000 0.191 260 E C 2.616 179.103 176.600 -0.189 0.000 0.985 260 E CA 0.599 56.917 56.400 -0.136 0.000 0.801 260 E CB -0.152 29.489 29.700 -0.098 0.000 0.750 260 E HN 0.516 nan 8.360 nan 0.000 0.452 261 I N 0.470 120.857 120.570 -0.305 0.000 2.179 261 I HA -0.291 3.876 4.170 -0.006 0.000 0.242 261 I C 2.559 178.216 176.117 -0.767 0.000 1.088 261 I CA 1.077 62.055 61.300 -0.536 0.000 1.357 261 I CB -0.423 37.138 38.000 -0.732 0.000 1.051 261 I HN 0.046 nan 8.210 nan 0.000 0.409 262 Y N 2.194 122.008 120.300 -0.811 0.000 2.165 262 Y HA -0.300 4.245 4.550 -0.007 0.000 0.286 262 Y C 2.582 178.363 175.900 -0.199 0.000 1.155 262 Y CA 1.615 59.371 58.100 -0.574 0.000 1.164 262 Y CB -0.546 37.701 38.460 -0.355 0.000 0.978 262 Y HN 0.094 nan 8.280 nan 0.000 0.513 263 K N 0.335 120.664 120.400 -0.119 0.000 2.032 263 K HA -0.274 4.042 4.320 -0.006 0.000 0.209 263 K C 2.470 179.101 176.600 0.053 0.000 1.048 263 K CA 1.836 58.099 56.287 -0.039 0.000 0.927 263 K CB -0.339 32.107 32.500 -0.090 0.000 0.712 263 K HN 0.301 nan 8.250 nan 0.000 0.441 264 R N -0.402 120.102 120.500 0.007 0.000 2.081 264 R HA -0.155 4.181 4.340 -0.006 0.000 0.235 264 R C 2.007 178.452 176.300 0.242 0.000 1.131 264 R CA 1.861 58.021 56.100 0.100 0.000 0.960 264 R CB -0.264 30.082 30.300 0.077 0.000 0.856 264 R HN 0.326 nan 8.270 nan 0.000 0.436 265 W N 0.697 122.032 121.300 0.057 0.000 2.363 265 W HA -0.085 4.572 4.660 -0.005 0.000 0.296 265 W C 1.965 178.480 176.519 -0.008 0.000 1.212 265 W CA 0.480 57.860 57.345 0.059 0.000 1.260 265 W CB -0.728 28.817 29.460 0.141 0.000 1.131 265 W HN 0.144 nan 8.180 nan 0.000 0.530 266 I N -0.413 120.238 120.570 0.134 0.000 2.315 266 I HA -0.281 3.886 4.170 -0.006 0.000 0.248 266 I C 2.210 178.243 176.117 -0.140 0.000 1.117 266 I CA 0.722 61.964 61.300 -0.098 0.000 1.404 266 I CB -0.507 37.304 38.000 -0.315 0.000 1.071 266 I HN -0.203 nan 8.210 nan 0.000 0.419 267 I N 0.270 120.814 120.570 -0.042 0.000 2.226 267 I HA -0.268 3.898 4.170 -0.006 0.000 0.245 267 I C 2.539 178.648 176.117 -0.014 0.000 1.100 267 I CA 1.470 62.750 61.300 -0.033 0.000 1.374 267 I CB -1.141 36.904 38.000 0.076 0.000 1.057 267 I HN 0.236 nan 8.210 nan 0.000 0.413 268 L N 1.355 122.600 121.223 0.036 0.000 2.021 268 L HA -0.173 4.164 4.340 -0.006 0.000 0.215 268 L C 2.398 179.256 176.870 -0.021 0.000 1.074 268 L CA 2.393 57.247 54.840 0.025 0.000 0.760 268 L CB -1.117 40.972 42.059 0.050 0.000 0.889 268 L HN 0.255 nan 8.230 nan 0.000 0.433 269 G N -1.223 107.552 108.800 -0.041 0.000 2.403 269 G HA2 -0.157 3.800 3.960 -0.006 0.000 0.216 269 G HA3 -0.157 3.800 3.960 -0.006 0.000 0.216 269 G C 1.569 176.387 174.900 -0.137 0.000 1.154 269 G CA 0.778 45.831 45.100 -0.078 0.000 0.784 269 G HN 0.418 nan 8.290 nan 0.000 0.538 270 L N 0.490 121.612 121.223 -0.168 0.000 2.046 270 L HA -0.086 4.250 4.340 -0.006 0.000 0.208 270 L C 2.736 179.530 176.870 -0.125 0.000 1.077 270 L CA 0.795 55.518 54.840 -0.195 0.000 0.747 270 L CB -0.463 41.473 42.059 -0.204 0.000 0.896 270 L HN 0.119 nan 8.230 nan 0.000 0.432 271 N N 0.441 119.101 118.700 -0.066 0.000 2.104 271 N HA -0.190 4.546 4.740 -0.006 0.000 0.190 271 N C 1.785 177.277 175.510 -0.031 0.000 1.024 271 N CA 1.301 54.335 53.050 -0.027 0.000 0.853 271 N CB -0.133 38.353 38.487 -0.002 0.000 1.008 271 N HN 0.334 nan 8.380 nan 0.000 0.424 272 K N 0.649 121.022 120.400 -0.044 0.000 2.032 272 K HA -0.077 4.239 4.320 -0.006 0.000 0.209 272 K C 2.170 178.746 176.600 -0.040 0.000 1.048 272 K CA 1.008 57.274 56.287 -0.035 0.000 0.927 272 K CB -0.224 32.250 32.500 -0.043 0.000 0.712 272 K HN 0.178 nan 8.250 nan 0.000 0.441 273 I N 0.552 121.046 120.570 -0.126 0.000 2.226 273 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 273 I C 2.297 178.342 176.117 -0.121 0.000 1.100 273 I CA 0.867 62.045 61.300 -0.203 0.000 1.374 273 I CB -0.265 37.371 38.000 -0.607 0.000 1.057 273 I HN -0.049 nan 8.210 nan 0.000 0.413 274 V N 0.824 120.675 119.914 -0.106 0.000 2.252 274 V HA -0.280 3.836 4.120 -0.006 0.000 0.249 274 V C 1.901 178.051 176.094 0.093 0.000 1.056 274 V CA 1.500 63.815 62.300 0.025 0.000 1.022 274 V CB -0.628 31.217 31.823 0.037 0.000 0.641 274 V HN 0.406 nan 8.190 nan 0.000 0.445 278 S N 0.000 115.808 115.700 0.181 0.000 2.498 278 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 278 S CA 0.000 58.269 58.200 0.115 0.000 1.107 278 S CB 0.000 63.251 63.200 0.084 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517