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 2i8b_1_A DATA FIRST_RESID 140 DATA SEQUENCE GAITLLTLIK TAEHWARQDI RTIEDSKLRA LLTLCAVXTR KFSKSQLSLL DATA SEQUENCE CETHLRREGL GQDQAEPVLE VYQRLHSDKG GSFEAALWQQ WDRQSLIXFI DATA SEQUENCE TAFLNIALQL PCESSAVVVS GLRTLVP 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 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 140 G C 0.000 174.892 174.900 -0.013 0.000 0.946 140 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 141 A N 1.672 124.485 122.820 -0.012 0.000 2.427 141 A HA 0.733 5.051 4.320 -0.003 0.000 0.298 141 A C -0.688 176.890 177.584 -0.010 0.000 1.036 141 A CA -0.618 51.412 52.037 -0.012 0.000 0.701 141 A CB 1.175 20.168 19.000 -0.011 0.000 1.250 141 A HN 0.749 nan 8.150 nan 0.000 0.412 142 I N 3.187 123.750 120.570 -0.012 0.000 2.342 142 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 142 I C 1.087 177.199 176.117 -0.009 0.000 1.010 142 I CA 0.171 61.466 61.300 -0.008 0.000 1.308 142 I CB 0.866 38.860 38.000 -0.010 0.000 1.400 142 I HN 0.818 nan 8.210 nan 0.000 0.488 143 T N 2.854 117.406 114.554 -0.004 0.000 2.912 143 T HA 0.326 4.675 4.350 -0.003 0.000 0.280 143 T C 1.087 175.784 174.700 -0.005 0.000 0.989 143 T CA -0.738 61.359 62.100 -0.005 0.000 0.995 143 T CB 1.763 70.630 68.868 -0.002 0.000 1.077 143 T HN 0.414 nan 8.240 nan 0.000 0.531 144 L N 1.129 122.346 121.223 -0.010 0.000 2.013 144 L HA -0.006 4.332 4.340 -0.003 0.000 0.212 144 L C 2.251 179.123 176.870 0.003 0.000 1.073 144 L CA 1.808 56.640 54.840 -0.013 0.000 0.753 144 L CB -1.244 40.805 42.059 -0.018 0.000 0.890 144 L HN 0.765 nan 8.230 nan 0.000 0.432 145 L N -0.530 120.697 121.223 0.007 0.000 2.012 145 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 145 L C 2.690 179.575 176.870 0.025 0.000 1.073 145 L CA 2.604 57.454 54.840 0.016 0.000 0.748 145 L CB -1.174 40.893 42.059 0.012 0.000 0.891 145 L HN 0.689 nan 8.230 nan 0.000 0.431 146 T N -3.235 111.332 114.554 0.023 0.000 2.867 146 T HA -0.171 4.178 4.350 -0.003 0.000 0.268 146 T C 2.090 176.821 174.700 0.051 0.000 1.057 146 T CA 1.360 63.479 62.100 0.033 0.000 1.136 146 T CB -0.729 68.154 68.868 0.024 0.000 0.874 146 T HN 0.352 nan 8.240 nan 0.000 0.466 147 L N 0.098 121.346 121.223 0.042 0.000 2.012 147 L HA -0.055 4.283 4.340 -0.003 0.000 0.210 147 L C 2.750 179.671 176.870 0.084 0.000 1.073 147 L CA 1.258 56.132 54.840 0.056 0.000 0.748 147 L CB -0.463 41.612 42.059 0.027 0.000 0.891 147 L HN 0.274 nan 8.230 nan 0.000 0.431 148 I N -0.166 120.445 120.570 0.067 0.000 2.286 148 I HA -0.245 3.924 4.170 -0.003 0.000 0.245 148 I C 2.400 178.573 176.117 0.094 0.000 1.104 148 I CA 1.433 62.781 61.300 0.080 0.000 1.397 148 I CB -0.952 37.083 38.000 0.057 0.000 1.072 148 I HN 0.245 nan 8.210 nan 0.000 0.417 149 K N 0.311 120.759 120.400 0.081 0.000 2.097 149 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 149 K C 2.083 178.766 176.600 0.138 0.000 1.049 149 K CA 1.674 58.012 56.287 0.085 0.000 0.933 149 K CB -0.166 32.365 32.500 0.053 0.000 0.717 149 K HN 0.285 nan 8.250 nan 0.000 0.442 150 T N 0.860 115.514 114.554 0.166 0.000 2.737 150 T HA -0.119 4.229 4.350 -0.003 0.000 0.265 150 T C 1.992 176.919 174.700 0.377 0.000 1.038 150 T CA 1.295 63.567 62.100 0.286 0.000 1.144 150 T CB -0.254 68.756 68.868 0.236 0.000 0.866 150 T HN 0.305 nan 8.240 nan 0.000 0.434 151 A N 1.496 124.473 122.820 0.261 0.000 1.908 151 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 151 A C 2.225 179.938 177.584 0.216 0.000 1.181 151 A CA 2.067 54.256 52.037 0.253 0.000 0.627 151 A CB -0.701 18.420 19.000 0.201 0.000 0.818 151 A HN 0.633 nan 8.150 nan 0.000 0.445 152 E N -1.153 119.144 120.200 0.162 0.000 2.058 152 E HA -0.314 4.034 4.350 -0.003 0.000 0.194 152 E C 1.915 178.570 176.600 0.091 0.000 0.997 152 E CA 1.588 58.052 56.400 0.107 0.000 0.801 152 E CB -0.303 29.447 29.700 0.082 0.000 0.746 152 E HN 0.800 nan 8.360 nan 0.000 0.450 153 H N -0.950 118.124 119.070 0.007 0.000 2.290 153 H HA -0.169 4.385 4.556 -0.003 0.000 0.298 153 H C 1.473 176.675 175.328 -0.211 0.000 1.087 153 H CA 2.534 58.493 56.048 -0.148 0.000 1.291 153 H CB -0.445 29.177 29.762 -0.233 0.000 1.369 153 H HN 0.254 nan 8.280 nan 0.000 0.492 154 W N 0.074 121.369 121.300 -0.009 0.000 2.658 154 W HA 0.225 4.883 4.660 -0.004 0.000 0.263 154 W C 2.688 179.185 176.519 -0.037 0.000 1.274 154 W CA 0.772 58.081 57.345 -0.059 0.000 1.343 154 W CB -0.169 29.329 29.460 0.062 0.000 1.106 154 W HN 0.316 nan 8.180 nan 0.000 0.615 155 A N 1.343 124.259 122.820 0.159 0.000 1.940 155 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 155 A C 2.105 179.706 177.584 0.028 0.000 1.176 155 A CA 1.913 54.006 52.037 0.094 0.000 0.631 155 A CB -0.553 18.487 19.000 0.066 0.000 0.814 155 A HN 0.281 nan 8.150 nan 0.000 0.446 156 R N -0.583 119.893 120.500 -0.040 0.000 2.334 156 R HA 0.104 4.442 4.340 -0.003 0.000 0.216 156 R C -0.493 175.747 176.300 -0.100 0.000 0.905 156 R CA -0.029 56.032 56.100 -0.065 0.000 1.064 156 R CB -0.260 29.995 30.300 -0.074 0.000 1.046 156 R HN 0.366 nan 8.270 nan 0.000 0.508 157 Q N 1.651 121.370 119.800 -0.135 0.000 2.340 157 Q HA 0.103 4.441 4.340 -0.003 0.000 0.249 157 Q C -0.808 175.196 176.000 0.008 0.000 0.957 157 Q CA 0.003 55.727 55.803 -0.132 0.000 0.882 157 Q CB 0.904 29.507 28.738 -0.225 0.000 1.235 157 Q HN 0.081 nan 8.270 nan 0.000 0.439 158 D N 1.678 122.087 120.400 0.014 0.000 2.339 158 D HA 0.136 4.775 4.640 -0.003 0.000 0.241 158 D C 0.633 176.998 176.300 0.108 0.000 1.183 158 D CA -0.255 53.778 54.000 0.055 0.000 0.859 158 D CB 0.132 40.952 40.800 0.033 0.000 1.067 158 D HN 0.570 nan 8.370 nan 0.000 0.484 159 I N 0.654 121.310 120.570 0.144 0.000 3.928 159 I HA 0.244 4.412 4.170 -0.003 0.000 0.335 159 I C 1.634 177.832 176.117 0.135 0.000 1.325 159 I CA -0.586 60.825 61.300 0.186 0.000 1.107 159 I CB 0.173 38.306 38.000 0.222 0.000 1.014 159 I HN 0.090 nan 8.210 nan 0.000 0.400 160 R N 1.736 122.298 120.500 0.104 0.000 2.133 160 R HA -0.147 4.191 4.340 -0.003 0.000 0.247 160 R C 1.725 178.072 176.300 0.079 0.000 1.151 160 R CA 2.317 58.467 56.100 0.082 0.000 0.971 160 R CB -0.407 29.931 30.300 0.063 0.000 0.866 160 R HN 0.678 nan 8.270 nan 0.000 0.447 161 T N -2.230 112.375 114.554 0.084 0.000 3.084 161 T HA 0.248 4.597 4.350 -0.003 0.000 0.270 161 T C 0.822 175.577 174.700 0.091 0.000 1.008 161 T CA -0.563 61.583 62.100 0.076 0.000 0.900 161 T CB -0.318 68.588 68.868 0.063 0.000 1.084 161 T HN 0.223 nan 8.240 nan 0.000 0.538 162 I N -0.664 119.975 120.570 0.115 0.000 2.938 162 I HA 0.450 4.618 4.170 -0.003 0.000 0.285 162 I C 0.278 176.455 176.117 0.101 0.000 1.182 162 I CA -0.795 60.581 61.300 0.126 0.000 1.388 162 I CB 0.628 38.728 38.000 0.167 0.000 1.390 162 I HN -0.152 nan 8.210 nan 0.000 0.600 163 E N 3.140 123.394 120.200 0.090 0.000 2.404 163 E HA -0.031 4.318 4.350 -0.003 0.000 0.261 163 E C 0.546 177.204 176.600 0.098 0.000 1.074 163 E CA 0.035 56.484 56.400 0.082 0.000 0.917 163 E CB 0.570 30.310 29.700 0.065 0.000 0.965 163 E HN 0.658 nan 8.360 nan 0.000 0.433 164 D N 1.016 121.498 120.400 0.136 0.000 2.172 164 D HA -0.182 4.456 4.640 -0.003 0.000 0.196 164 D C 1.801 178.176 176.300 0.126 0.000 0.999 164 D CA 1.922 56.071 54.000 0.248 0.000 0.856 164 D CB 0.023 41.001 40.800 0.297 0.000 0.934 164 D HN 0.459 nan 8.370 nan 0.000 0.453 165 S N 0.674 116.393 115.700 0.032 0.000 2.370 165 S HA -0.170 4.298 4.470 -0.003 0.000 0.226 165 S C 1.802 176.325 174.600 -0.128 0.000 1.033 165 S CA 0.940 59.100 58.200 -0.066 0.000 1.011 165 S CB -0.246 62.933 63.200 -0.036 0.000 0.852 165 S HN 0.222 nan 8.310 nan 0.000 0.457 166 K N 0.317 120.662 120.400 -0.093 0.000 2.167 166 K HA 0.177 4.495 4.320 -0.003 0.000 0.203 166 K C 2.104 178.569 176.600 -0.226 0.000 1.052 166 K CA 0.793 56.969 56.287 -0.184 0.000 0.956 166 K CB -0.352 32.049 32.500 -0.164 0.000 0.735 166 K HN 0.281 nan 8.250 nan 0.000 0.451 167 L N 1.484 122.657 121.223 -0.085 0.000 2.056 167 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 167 L C 2.333 179.136 176.870 -0.111 0.000 1.078 167 L CA 1.605 56.449 54.840 0.007 0.000 0.749 167 L CB -0.344 41.858 42.059 0.238 0.000 0.901 167 L HN -0.054 nan 8.230 nan 0.000 0.433 168 R N 0.137 120.391 120.500 -0.410 0.000 2.081 168 R HA -0.076 4.262 4.340 -0.003 0.000 0.235 168 R C 2.113 178.114 176.300 -0.499 0.000 1.131 168 R CA 1.757 57.311 56.100 -0.909 0.000 0.960 168 R CB -0.888 28.731 30.300 -1.136 0.000 0.856 168 R HN 0.462 nan 8.270 nan 0.000 0.436 169 A N 0.121 122.727 122.820 -0.357 0.000 1.969 169 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 169 A C 2.243 179.676 177.584 -0.251 0.000 1.169 169 A CA 1.165 53.035 52.037 -0.279 0.000 0.635 169 A CB -0.469 18.381 19.000 -0.250 0.000 0.810 169 A HN 0.356 nan 8.150 nan 0.000 0.445 170 L N -1.013 120.052 121.223 -0.264 0.000 2.093 170 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 170 L C 2.509 179.318 176.870 -0.102 0.000 1.085 170 L CA 0.891 55.606 54.840 -0.208 0.000 0.755 170 L CB -0.407 41.526 42.059 -0.209 0.000 0.904 170 L HN 0.458 nan 8.230 nan 0.000 0.435 171 L N -0.404 120.761 121.223 -0.096 0.000 2.017 171 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 171 L C 2.432 179.227 176.870 -0.125 0.000 1.073 171 L CA 2.117 56.914 54.840 -0.073 0.000 0.745 171 L CB -0.867 41.155 42.059 -0.062 0.000 0.894 171 L HN 0.137 nan 8.230 nan 0.000 0.432 172 T N -0.084 114.373 114.554 -0.162 0.000 2.720 172 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 172 T C 1.822 176.460 174.700 -0.103 0.000 1.037 172 T CA 1.669 63.683 62.100 -0.143 0.000 1.144 172 T CB -0.448 68.323 68.868 -0.162 0.000 0.864 172 T HN 0.323 nan 8.240 nan 0.000 0.444 173 L N 0.994 122.163 121.223 -0.090 0.000 2.012 173 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 173 L C 2.513 179.376 176.870 -0.012 0.000 1.073 173 L CA 1.698 56.518 54.840 -0.033 0.000 0.748 173 L CB -0.986 41.064 42.059 -0.015 0.000 0.891 173 L HN 0.320 nan 8.230 nan 0.000 0.431 174 C N -0.482 118.769 119.300 -0.082 0.000 2.429 174 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 174 C C 3.000 177.793 174.990 -0.328 0.000 1.262 174 C CA 0.602 59.421 59.018 -0.332 0.000 1.733 174 C CB -1.733 25.704 27.740 -0.506 0.000 2.010 174 C HN 0.735 nan 8.230 nan 0.000 0.483 175 A N 0.135 122.846 122.820 -0.182 0.000 1.902 175 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 175 A C 1.381 178.939 177.584 -0.045 0.000 1.181 175 A CA 1.364 53.335 52.037 -0.110 0.000 0.623 175 A CB -0.767 18.179 19.000 -0.090 0.000 0.818 175 A HN 0.357 nan 8.150 nan 0.000 0.443 179 R N 1.304 121.894 120.500 0.149 0.000 2.236 179 R HA 0.237 4.575 4.340 -0.003 0.000 0.208 179 R C 1.666 177.954 176.300 -0.021 0.000 1.036 179 R CA 0.635 56.712 56.100 -0.037 0.000 1.001 179 R CB -0.024 30.208 30.300 -0.113 0.000 0.896 179 R HN 0.208 nan 8.270 nan 0.000 0.464 180 K N 0.205 120.577 120.400 -0.046 0.000 2.296 180 K HA 0.033 4.351 4.320 -0.003 0.000 0.200 180 K C 0.384 176.902 176.600 -0.137 0.000 1.048 180 K CA 0.662 56.858 56.287 -0.153 0.000 0.966 180 K CB -0.051 32.270 32.500 -0.298 0.000 0.754 180 K HN -0.009 nan 8.250 nan 0.000 0.466 181 F N 1.513 121.578 119.950 0.191 0.000 2.382 181 F HA 0.091 4.618 4.527 -0.001 0.000 0.331 181 F C 1.492 177.430 175.800 0.231 0.000 1.121 181 F CA -0.927 57.185 58.000 0.187 0.000 1.183 181 F CB 0.433 39.552 39.000 0.197 0.000 1.207 181 F HN -0.160 nan 8.300 nan 0.000 0.555 182 S N 1.905 117.820 115.700 0.358 0.000 2.634 182 S HA 0.201 4.669 4.470 -0.003 0.000 0.261 182 S C 1.136 175.806 174.600 0.116 0.000 1.271 182 S CA -0.825 57.515 58.200 0.233 0.000 0.985 182 S CB 0.840 64.128 63.200 0.148 0.000 0.968 182 S HN 0.541 nan 8.310 nan 0.000 0.568 183 K N 1.194 121.602 120.400 0.015 0.000 2.044 183 K HA -0.134 4.184 4.320 -0.003 0.000 0.210 183 K C 2.626 179.190 176.600 -0.061 0.000 1.049 183 K CA 1.933 58.157 56.287 -0.105 0.000 0.927 183 K CB -1.216 31.255 32.500 -0.050 0.000 0.713 183 K HN 0.846 nan 8.250 nan 0.000 0.443 184 S N 0.879 116.572 115.700 -0.012 0.000 2.371 184 S HA -0.147 4.321 4.470 -0.003 0.000 0.224 184 S C 2.134 176.717 174.600 -0.030 0.000 1.029 184 S CA 0.779 58.968 58.200 -0.018 0.000 0.978 184 S CB -0.219 62.981 63.200 0.001 0.000 0.833 184 S HN 0.305 nan 8.310 nan 0.000 0.466 185 Q N 0.347 120.151 119.800 0.006 0.000 2.050 185 Q HA -0.004 4.334 4.340 -0.003 0.000 0.202 185 Q C 2.251 178.163 176.000 -0.148 0.000 0.980 185 Q CA 1.537 57.318 55.803 -0.036 0.000 0.840 185 Q CB -0.396 28.412 28.738 0.117 0.000 0.898 185 Q HN 0.475 nan 8.270 nan 0.000 0.424 186 L N 0.164 121.351 121.223 -0.061 0.000 2.083 186 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 186 L C 2.351 179.149 176.870 -0.120 0.000 1.083 186 L CA 1.759 56.570 54.840 -0.050 0.000 0.752 186 L CB -0.668 41.414 42.059 0.038 0.000 0.899 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 S N -1.172 114.457 115.700 -0.118 0.000 2.382 187 S HA -0.151 4.317 4.470 -0.003 0.000 0.228 187 S C 2.027 176.532 174.600 -0.157 0.000 1.027 187 S CA 1.304 59.425 58.200 -0.131 0.000 0.991 187 S CB -0.287 62.859 63.200 -0.090 0.000 0.823 187 S HN 0.465 nan 8.310 nan 0.000 0.469 188 L N 0.856 121.989 121.223 -0.149 0.000 2.027 188 L HA -0.077 4.261 4.340 -0.003 0.000 0.206 188 L C 2.430 179.183 176.870 -0.195 0.000 1.074 188 L CA 1.182 55.933 54.840 -0.149 0.000 0.745 188 L CB -0.574 41.406 42.059 -0.131 0.000 0.898 188 L HN 0.365 nan 8.230 nan 0.000 0.433 189 L N -0.986 120.083 121.223 -0.256 0.000 2.042 189 L HA -0.315 4.024 4.340 -0.003 0.000 0.210 189 L C 2.896 179.546 176.870 -0.367 0.000 1.076 189 L CA 1.314 55.987 54.840 -0.277 0.000 0.749 189 L CB -0.766 41.128 42.059 -0.275 0.000 0.893 189 L HN 0.477 nan 8.230 nan 0.000 0.432 190 C N 0.495 119.438 119.300 -0.595 0.000 2.432 190 C HA -0.189 4.269 4.460 -0.003 0.000 0.277 190 C C 2.866 177.656 174.990 -0.335 0.000 1.249 190 C CA 1.451 59.960 59.018 -0.849 0.000 1.725 190 C CB -0.434 26.884 27.740 -0.703 0.000 2.028 190 C HN 0.631 nan 8.230 nan 0.000 0.477 191 E N 0.664 120.736 120.200 -0.213 0.000 2.058 191 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 191 E C 2.051 178.611 176.600 -0.068 0.000 0.997 191 E CA 2.763 59.097 56.400 -0.110 0.000 0.801 191 E CB -0.672 28.973 29.700 -0.092 0.000 0.746 191 E HN 0.656 nan 8.360 nan 0.000 0.450 192 T N -0.653 113.851 114.554 -0.084 0.000 2.652 192 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 192 T C 1.619 176.324 174.700 0.007 0.000 1.039 192 T CA 1.712 63.780 62.100 -0.053 0.000 1.153 192 T CB -0.704 68.110 68.868 -0.089 0.000 0.863 192 T HN 0.459 nan 8.240 nan 0.000 0.428 193 H N 0.625 119.646 119.070 -0.082 0.000 2.290 193 H HA -0.004 4.550 4.556 -0.004 0.000 0.298 193 H C 2.118 177.468 175.328 0.037 0.000 1.087 193 H CA 1.240 57.294 56.048 0.010 0.000 1.291 193 H CB -0.244 29.574 29.762 0.093 0.000 1.369 193 H HN 0.205 nan 8.280 nan 0.000 0.492 194 L N 0.113 121.449 121.223 0.189 0.000 2.265 194 L HA -0.145 4.193 4.340 -0.003 0.000 0.215 194 L C 2.031 178.952 176.870 0.085 0.000 1.117 194 L CA 1.024 55.935 54.840 0.119 0.000 0.782 194 L CB -0.199 41.885 42.059 0.042 0.000 0.914 194 L HN 0.328 nan 8.230 nan 0.000 0.441 195 R N -0.260 120.275 120.500 0.058 0.000 2.334 195 R HA 0.076 4.414 4.340 -0.003 0.000 0.216 195 R C 0.754 177.072 176.300 0.029 0.000 0.905 195 R CA -0.279 55.840 56.100 0.030 0.000 1.064 195 R CB 0.079 30.381 30.300 0.005 0.000 1.046 195 R HN 0.195 nan 8.270 nan 0.000 0.508 196 R N 2.562 123.091 120.500 0.047 0.000 2.484 196 R HA -0.036 4.302 4.340 -0.003 0.000 0.293 196 R C -0.342 175.975 176.300 0.029 0.000 1.023 196 R CA 0.248 56.361 56.100 0.023 0.000 1.037 196 R CB 0.440 30.744 30.300 0.007 0.000 0.951 196 R HN 0.072 nan 8.270 nan 0.000 0.418 197 E N 2.578 122.785 120.200 0.012 0.000 2.413 197 E HA 0.005 4.353 4.350 -0.003 0.000 0.263 197 E C 0.857 177.468 176.600 0.019 0.000 1.015 197 E CA 0.998 57.406 56.400 0.013 0.000 0.916 197 E CB 0.534 30.237 29.700 0.004 0.000 0.947 197 E HN 0.965 nan 8.360 nan 0.000 0.440 198 G N 1.809 110.622 108.800 0.021 0.000 2.189 198 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.267 198 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.267 198 G C 0.025 174.944 174.900 0.032 0.000 0.975 198 G CA 0.068 45.181 45.100 0.022 0.000 0.644 198 G HN 0.276 nan 8.290 nan 0.000 0.537 199 L N 0.967 122.218 121.223 0.047 0.000 2.439 199 L HA 0.658 4.996 4.340 -0.003 0.000 0.261 199 L C 1.404 178.305 176.870 0.051 0.000 1.153 199 L CA 0.217 55.098 54.840 0.068 0.000 0.808 199 L CB 0.851 42.981 42.059 0.118 0.000 1.126 199 L HN 0.245 nan 8.230 nan 0.000 0.460 200 G N 0.992 109.817 108.800 0.043 0.000 2.364 200 G HA2 0.232 4.190 3.960 -0.003 0.000 0.267 200 G HA3 0.232 4.190 3.960 -0.003 0.000 0.267 200 G C 0.456 175.371 174.900 0.025 0.000 1.233 200 G CA -0.407 44.704 45.100 0.019 0.000 0.885 200 G HN 0.621 nan 8.290 nan 0.000 0.490 201 Q N 1.615 121.427 119.800 0.020 0.000 2.297 201 Q HA -0.093 4.245 4.340 -0.003 0.000 0.204 201 Q C 2.093 178.103 176.000 0.017 0.000 0.962 201 Q CA 1.207 57.024 55.803 0.024 0.000 0.879 201 Q CB -0.027 28.723 28.738 0.019 0.000 0.947 201 Q HN 0.913 nan 8.270 nan 0.000 0.462 202 D N 0.093 120.494 120.400 0.003 0.000 2.182 202 D HA -0.200 4.438 4.640 -0.003 0.000 0.201 202 D C 1.075 177.371 176.300 -0.007 0.000 0.986 202 D CA 0.932 54.928 54.000 -0.007 0.000 0.847 202 D CB -0.024 40.761 40.800 -0.024 0.000 0.942 202 D HN 0.130 nan 8.370 nan 0.000 0.467 203 Q N -0.042 119.754 119.800 -0.006 0.000 2.403 203 Q HA 0.289 4.627 4.340 -0.003 0.000 0.203 203 Q C 1.937 177.973 176.000 0.061 0.000 0.932 203 Q CA 0.412 56.212 55.803 -0.005 0.000 0.945 203 Q CB 0.442 29.151 28.738 -0.048 0.000 1.045 203 Q HN 0.447 nan 8.270 nan 0.000 0.511 204 A N 1.407 124.263 122.820 0.060 0.000 1.865 204 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 204 A C 2.011 179.647 177.584 0.086 0.000 1.191 204 A CA 1.350 53.431 52.037 0.073 0.000 0.623 204 A CB -0.186 18.845 19.000 0.053 0.000 0.826 204 A HN 0.253 nan 8.150 nan 0.000 0.444 205 E N -0.705 119.539 120.200 0.074 0.000 2.047 205 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 205 E C -0.149 176.526 176.600 0.126 0.000 0.987 205 E CA 1.468 57.917 56.400 0.082 0.000 0.799 205 E CB -1.401 28.336 29.700 0.061 0.000 0.752 205 E HN 0.438 nan 8.360 nan 0.000 0.449 206 P HA -0.135 nan 4.420 nan 0.000 0.216 206 P C 1.779 179.288 177.300 0.349 0.000 1.153 206 P CA 1.006 64.267 63.100 0.269 0.000 0.858 206 P CB 0.019 31.863 31.700 0.239 0.000 0.789 207 V N -0.634 119.462 119.914 0.304 0.000 2.358 207 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 207 V C 2.415 178.712 176.094 0.338 0.000 1.047 207 V CA 1.320 63.824 62.300 0.340 0.000 1.035 207 V CB -1.126 30.848 31.823 0.251 0.000 0.658 207 V HN 0.073 nan 8.190 nan 0.000 0.452 208 L N -0.052 121.307 121.223 0.226 0.000 2.013 208 L HA -0.262 4.077 4.340 -0.003 0.000 0.212 208 L C 2.646 179.620 176.870 0.174 0.000 1.073 208 L CA 2.265 57.214 54.840 0.182 0.000 0.753 208 L CB -0.330 41.784 42.059 0.091 0.000 0.890 208 L HN 0.414 nan 8.230 nan 0.000 0.432 209 E N -0.757 119.518 120.200 0.126 0.000 2.110 209 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 209 E C 2.121 178.692 176.600 -0.049 0.000 0.988 209 E CA 1.661 58.084 56.400 0.038 0.000 0.804 209 E CB 0.061 29.806 29.700 0.075 0.000 0.745 209 E HN 0.445 nan 8.360 nan 0.000 0.458 210 V N 0.468 120.410 119.914 0.047 0.000 2.343 210 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 210 V C 1.925 177.974 176.094 -0.076 0.000 1.051 210 V CA 1.852 64.117 62.300 -0.058 0.000 1.036 210 V CB -0.693 30.907 31.823 -0.372 0.000 0.654 210 V HN 0.343 nan 8.190 nan 0.000 0.451 211 Y N 0.505 120.845 120.300 0.067 0.000 2.114 211 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 211 Y C 2.773 178.700 175.900 0.045 0.000 1.143 211 Y CA 2.082 60.261 58.100 0.132 0.000 1.135 211 Y CB -0.387 38.166 38.460 0.154 0.000 0.980 211 Y HN 0.260 nan 8.280 nan 0.000 0.499 212 Q N -0.441 119.433 119.800 0.124 0.000 2.084 212 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 212 Q C 2.252 178.204 176.000 -0.081 0.000 0.978 212 Q CA 1.471 57.286 55.803 0.020 0.000 0.844 212 Q CB -0.166 28.560 28.738 -0.019 0.000 0.898 212 Q HN 0.452 nan 8.270 nan 0.000 0.426 213 R N -0.054 120.252 120.500 -0.324 0.000 2.161 213 R HA 0.053 4.391 4.340 -0.003 0.000 0.213 213 R C 2.200 178.252 176.300 -0.414 0.000 1.055 213 R CA 0.450 56.182 56.100 -0.612 0.000 0.996 213 R CB 0.033 29.438 30.300 -1.492 0.000 0.901 213 R HN 0.213 nan 8.270 nan 0.000 0.456 214 L N -0.532 120.561 121.223 -0.216 0.000 2.141 214 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 214 L C 2.394 179.285 176.870 0.034 0.000 1.094 214 L CA 1.266 56.102 54.840 -0.006 0.000 0.763 214 L CB -0.398 41.661 42.059 0.001 0.000 0.908 214 L HN 0.270 nan 8.230 nan 0.000 0.437 215 H N 0.079 119.144 119.070 -0.008 0.000 2.387 215 H HA -0.134 4.420 4.556 -0.002 0.000 0.299 215 H C 1.932 177.269 175.328 0.015 0.000 1.090 215 H CA 1.618 57.694 56.048 0.047 0.000 1.332 215 H CB 0.240 30.057 29.762 0.092 0.000 1.386 215 H HN 0.300 nan 8.280 nan 0.000 0.516 216 S N -0.832 114.863 115.700 -0.009 0.000 2.588 216 S HA 0.095 4.563 4.470 -0.003 0.000 0.245 216 S C -0.147 174.421 174.600 -0.053 0.000 1.021 216 S CA -0.503 57.663 58.200 -0.057 0.000 1.006 216 S CB 0.052 63.260 63.200 0.013 0.000 0.830 216 S HN 0.282 nan 8.310 nan 0.000 0.468 217 D N 2.534 122.906 120.400 -0.046 0.000 2.383 217 D HA 0.240 4.879 4.640 -0.003 0.000 0.252 217 D C 0.869 177.156 176.300 -0.022 0.000 1.166 217 D CA -0.045 53.948 54.000 -0.011 0.000 0.879 217 D CB 0.927 41.747 40.800 0.034 0.000 1.164 217 D HN -0.004 nan 8.370 nan 0.000 0.462 218 K N 2.556 122.949 120.400 -0.011 0.000 2.015 218 K HA 0.121 4.440 4.320 -0.003 0.000 0.215 218 K C 1.438 178.025 176.600 -0.020 0.000 1.027 218 K CA 0.673 56.949 56.287 -0.019 0.000 0.960 218 K CB -0.691 31.802 32.500 -0.012 0.000 0.798 218 K HN 0.449 nan 8.250 nan 0.000 0.447 219 G N -0.170 108.622 108.800 -0.015 0.000 3.959 219 G HA2 0.379 4.337 3.960 -0.003 0.000 0.298 219 G HA3 0.379 4.337 3.960 -0.003 0.000 0.298 219 G C 0.538 175.424 174.900 -0.024 0.000 1.211 219 G CA 0.175 45.262 45.100 -0.021 0.000 1.001 219 G HN 0.485 nan 8.290 nan 0.000 0.561 220 G N -0.058 108.729 108.800 -0.021 0.000 2.143 220 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.248 220 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.248 220 G C 1.405 176.293 174.900 -0.020 0.000 0.991 220 G CA 0.713 45.796 45.100 -0.029 0.000 0.689 220 G HN 0.517 nan 8.290 nan 0.000 0.522 221 S N -0.461 115.244 115.700 0.009 0.000 2.343 221 S HA -0.026 4.442 4.470 -0.003 0.000 0.219 221 S C 1.838 176.449 174.600 0.019 0.000 1.033 221 S CA 1.610 59.819 58.200 0.015 0.000 1.014 221 S CB -0.345 62.876 63.200 0.035 0.000 0.915 221 S HN 0.729 nan 8.310 nan 0.000 0.435 222 F N 2.493 122.400 119.950 -0.073 0.000 2.134 222 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 222 F C 2.460 178.180 175.800 -0.134 0.000 1.097 222 F CA 1.854 59.794 58.000 -0.099 0.000 1.264 222 F CB -0.448 38.489 39.000 -0.104 0.000 1.001 222 F HN 0.258 nan 8.300 nan 0.000 0.479 223 E N 0.312 120.438 120.200 -0.122 0.000 2.058 223 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 223 E C 2.261 178.723 176.600 -0.230 0.000 0.997 223 E CA 1.263 57.528 56.400 -0.225 0.000 0.801 223 E CB -0.409 29.224 29.700 -0.112 0.000 0.746 223 E HN 0.468 nan 8.360 nan 0.000 0.450 224 A N 1.185 123.917 122.820 -0.147 0.000 1.902 224 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 224 A C 2.409 179.941 177.584 -0.088 0.000 1.181 224 A CA 1.962 53.953 52.037 -0.078 0.000 0.623 224 A CB -0.785 18.182 19.000 -0.054 0.000 0.818 224 A HN 0.446 nan 8.150 nan 0.000 0.443 225 A N -0.687 122.010 122.820 -0.205 0.000 1.930 225 A HA 0.012 4.331 4.320 -0.003 0.000 0.217 225 A C 2.112 179.486 177.584 -0.351 0.000 1.175 225 A CA 1.637 53.532 52.037 -0.237 0.000 0.627 225 A CB -0.575 18.279 19.000 -0.243 0.000 0.815 225 A HN 0.632 nan 8.150 nan 0.000 0.443 226 L N -0.787 120.063 121.223 -0.622 0.000 2.017 226 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 226 L C 2.291 178.942 176.870 -0.365 0.000 1.073 226 L CA 2.086 56.472 54.840 -0.755 0.000 0.745 226 L CB -0.695 40.725 42.059 -1.067 0.000 0.894 226 L HN 0.699 nan 8.230 nan 0.000 0.432 227 W N 0.062 121.148 121.300 -0.358 0.000 2.335 227 W HA -0.245 4.413 4.660 -0.003 0.000 0.311 227 W C 2.176 178.627 176.519 -0.113 0.000 1.213 227 W CA 1.687 58.915 57.345 -0.194 0.000 1.274 227 W CB -0.080 29.282 29.460 -0.164 0.000 1.148 227 W HN 0.321 nan 8.180 nan 0.000 0.498 228 Q N 0.213 119.956 119.800 -0.096 0.000 2.079 228 Q HA -0.213 4.125 4.340 -0.003 0.000 0.200 228 Q C 2.112 178.022 176.000 -0.150 0.000 0.974 228 Q CA 1.771 57.488 55.803 -0.142 0.000 0.840 228 Q CB -0.664 28.046 28.738 -0.048 0.000 0.898 228 Q HN 0.571 nan 8.270 nan 0.000 0.430 229 Q N -1.334 118.408 119.800 -0.098 0.000 2.204 229 Q HA -0.044 4.295 4.340 -0.003 0.000 0.198 229 Q C -0.036 176.037 176.000 0.122 0.000 0.946 229 Q CA 0.046 55.849 55.803 0.001 0.000 0.859 229 Q CB 0.240 28.998 28.738 0.032 0.000 0.946 229 Q HN 0.196 nan 8.270 nan 0.000 0.474 230 W N 3.341 124.520 121.300 -0.201 0.000 2.202 230 W HA 0.059 4.717 4.660 -0.004 0.000 0.332 230 W C 0.375 176.769 176.519 -0.210 0.000 1.263 230 W CA -1.380 55.860 57.345 -0.176 0.000 1.223 230 W CB 0.195 29.558 29.460 -0.160 0.000 1.128 230 W HN 0.142 nan 8.180 nan 0.000 0.573 231 D N 1.747 122.140 120.400 -0.012 0.000 2.377 231 D HA 0.056 4.694 4.640 -0.003 0.000 0.245 231 D C 1.167 177.435 176.300 -0.053 0.000 1.196 231 D CA -0.413 53.540 54.000 -0.078 0.000 0.962 231 D CB 0.699 41.443 40.800 -0.093 0.000 1.127 231 D HN 0.448 nan 8.370 nan 0.000 0.471 232 R N -0.198 120.252 120.500 -0.084 0.000 2.091 232 R HA -0.256 4.082 4.340 -0.003 0.000 0.238 232 R C 2.205 178.522 176.300 0.029 0.000 1.136 232 R CA 2.036 58.110 56.100 -0.044 0.000 0.959 232 R CB -0.216 30.057 30.300 -0.045 0.000 0.856 232 R HN 0.553 nan 8.270 nan 0.000 0.437 233 Q N 0.237 120.042 119.800 0.009 0.000 2.061 233 Q HA -0.133 4.205 4.340 -0.003 0.000 0.204 233 Q C 1.847 177.880 176.000 0.055 0.000 0.984 233 Q CA 2.678 58.497 55.803 0.026 0.000 0.846 233 Q CB -0.239 28.496 28.738 -0.006 0.000 0.902 233 Q HN 0.257 nan 8.270 nan 0.000 0.421 234 S N 0.215 115.923 115.700 0.013 0.000 2.368 234 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 234 S C 1.863 176.650 174.600 0.311 0.000 1.030 234 S CA 1.286 59.489 58.200 0.004 0.000 0.999 234 S CB -0.399 62.584 63.200 -0.360 0.000 0.844 234 S HN 0.382 nan 8.310 nan 0.000 0.459 235 L N 1.069 122.514 121.223 0.369 0.000 1.989 235 L HA -0.075 4.263 4.340 -0.003 0.000 0.211 235 L C 1.317 178.403 176.870 0.360 0.000 1.071 235 L CA 0.864 55.954 54.840 0.416 0.000 0.749 235 L CB -0.641 41.587 42.059 0.282 0.000 0.890 235 L HN 0.246 nan 8.230 nan 0.000 0.431 239 I N 0.780 121.563 120.570 0.356 0.000 2.179 239 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 239 I C 2.329 178.537 176.117 0.151 0.000 1.088 239 I CA 2.141 63.578 61.300 0.229 0.000 1.357 239 I CB -0.524 37.623 38.000 0.246 0.000 1.051 239 I HN 0.428 nan 8.210 nan 0.000 0.409 240 T N 0.066 114.702 114.554 0.136 0.000 2.777 240 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 240 T C 1.919 176.629 174.700 0.017 0.000 1.040 240 T CA 1.486 63.643 62.100 0.095 0.000 1.141 240 T CB -0.107 68.818 68.868 0.095 0.000 0.868 240 T HN 0.424 nan 8.240 nan 0.000 0.444 241 A N 0.653 123.441 122.820 -0.054 0.000 1.858 241 A HA 0.006 4.325 4.320 -0.003 0.000 0.216 241 A C 2.070 179.520 177.584 -0.224 0.000 1.190 241 A CA 1.828 53.729 52.037 -0.226 0.000 0.617 241 A CB -1.267 17.429 19.000 -0.507 0.000 0.827 241 A HN 0.634 nan 8.150 nan 0.000 0.443 242 F N 0.608 120.365 119.950 -0.322 0.000 2.091 242 F HA -0.207 4.318 4.527 -0.002 0.000 0.299 242 F C 1.947 177.712 175.800 -0.058 0.000 1.103 242 F CA 2.021 59.892 58.000 -0.215 0.000 1.228 242 F CB -0.259 38.491 39.000 -0.416 0.000 0.984 242 F HN 0.152 nan 8.300 nan 0.000 0.477 243 L N 0.039 121.316 121.223 0.090 0.000 2.093 243 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 243 L C 2.340 179.180 176.870 -0.051 0.000 1.085 243 L CA 1.257 56.145 54.840 0.080 0.000 0.755 243 L CB -0.797 41.379 42.059 0.195 0.000 0.904 243 L HN 0.236 nan 8.230 nan 0.000 0.435 244 N N 0.220 118.882 118.700 -0.064 0.000 2.171 244 N HA -0.097 4.641 4.740 -0.003 0.000 0.184 244 N C 1.951 177.387 175.510 -0.123 0.000 1.021 244 N CA 1.298 54.304 53.050 -0.072 0.000 0.854 244 N CB 0.006 38.457 38.487 -0.060 0.000 0.994 244 N HN 0.296 nan 8.380 nan 0.000 0.426 245 I N 1.485 121.940 120.570 -0.192 0.000 2.202 245 I HA -0.214 3.954 4.170 -0.003 0.000 0.242 245 I C 2.471 178.431 176.117 -0.260 0.000 1.091 245 I CA 0.856 62.028 61.300 -0.213 0.000 1.368 245 I CB -0.301 37.564 38.000 -0.226 0.000 1.058 245 I HN 0.034 nan 8.210 nan 0.000 0.410 246 A N 0.938 123.515 122.820 -0.404 0.000 1.892 246 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 246 A C 2.292 179.818 177.584 -0.096 0.000 1.188 246 A CA 1.701 53.525 52.037 -0.355 0.000 0.631 246 A CB -1.012 17.712 19.000 -0.459 0.000 0.822 246 A HN 0.415 nan 8.150 nan 0.000 0.447 247 L N -1.121 120.065 121.223 -0.062 0.000 2.141 247 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 247 L C 2.539 179.400 176.870 -0.014 0.000 1.094 247 L CA 1.182 56.023 54.840 0.002 0.000 0.763 247 L CB -0.414 41.652 42.059 0.010 0.000 0.908 247 L HN 0.490 nan 8.230 nan 0.000 0.437 248 Q N 0.012 119.781 119.800 -0.052 0.000 2.444 248 Q HA 0.012 4.350 4.340 -0.003 0.000 0.206 248 Q C 0.386 176.353 176.000 -0.056 0.000 0.948 248 Q CA -0.267 55.507 55.803 -0.049 0.000 0.946 248 Q CB 0.223 28.924 28.738 -0.061 0.000 1.027 248 Q HN 0.262 nan 8.270 nan 0.000 0.513 249 L N 3.022 124.201 121.223 -0.072 0.000 2.660 249 L HA 0.035 4.373 4.340 -0.003 0.000 0.272 249 L C -2.339 174.508 176.870 -0.037 0.000 1.194 249 L CA -0.880 53.909 54.840 -0.085 0.000 0.945 249 L CB 0.190 42.183 42.059 -0.109 0.000 1.212 249 L HN -0.131 nan 8.230 nan 0.000 0.490 250 P HA 0.106 nan 4.420 nan 0.000 0.271 250 P C -0.054 177.244 177.300 -0.004 0.000 1.233 250 P CA -0.122 62.966 63.100 -0.020 0.000 0.764 250 P CB 0.690 32.374 31.700 -0.026 0.000 0.825 251 C N 1.816 121.122 119.300 0.011 0.000 2.700 251 C HA 0.209 4.667 4.460 -0.003 0.000 0.297 251 C C 0.809 175.810 174.990 0.018 0.000 1.293 251 C CA 0.479 59.512 59.018 0.025 0.000 1.756 251 C CB -0.676 27.088 27.740 0.040 0.000 2.210 251 C HN 0.586 nan 8.230 nan 0.000 0.553 252 E N -0.401 119.805 120.200 0.011 0.000 2.291 252 E HA 0.369 4.718 4.350 -0.003 0.000 0.276 252 E C -0.245 176.357 176.600 0.003 0.000 0.896 252 E CA 0.073 56.478 56.400 0.008 0.000 0.774 252 E CB 1.347 31.053 29.700 0.010 0.000 1.227 252 E HN -0.050 nan 8.360 nan 0.000 0.413 253 S N 1.584 117.285 115.700 0.001 0.000 2.666 253 S HA 0.124 4.592 4.470 -0.003 0.000 0.239 253 S C 0.204 174.804 174.600 -0.001 0.000 1.031 253 S CA -0.163 58.036 58.200 -0.002 0.000 1.015 253 S CB 0.579 63.776 63.200 -0.005 0.000 0.981 253 S HN 0.437 nan 8.310 nan 0.000 0.547 254 S N 2.132 117.833 115.700 0.001 0.000 2.498 254 S HA 0.414 4.883 4.470 -0.003 0.000 0.281 254 S C 1.405 176.006 174.600 0.001 0.000 1.265 254 S CA 0.083 58.284 58.200 0.001 0.000 1.071 254 S CB 0.770 63.972 63.200 0.002 0.000 0.894 254 S HN 0.426 nan 8.310 nan 0.000 0.491 255 A N 5.379 128.199 122.820 -0.000 0.000 1.908 255 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 255 A C 2.232 179.816 177.584 0.000 0.000 1.181 255 A CA 1.909 53.946 52.037 -0.000 0.000 0.627 255 A CB -1.071 17.929 19.000 -0.001 0.000 0.818 255 A HN 0.948 nan 8.150 nan 0.000 0.445 256 V N -0.397 119.518 119.914 0.001 0.000 2.515 256 V HA -0.148 3.970 4.120 -0.003 0.000 0.250 256 V C 2.379 178.474 176.094 0.002 0.000 1.058 256 V CA 2.107 64.408 62.300 0.001 0.000 1.064 256 V CB -0.180 31.644 31.823 0.001 0.000 0.675 256 V HN 0.338 nan 8.190 nan 0.000 0.461 257 V N -0.628 119.287 119.914 0.003 0.000 2.346 257 V HA -0.138 3.980 4.120 -0.003 0.000 0.244 257 V C 2.467 178.563 176.094 0.004 0.000 1.037 257 V CA 1.827 64.129 62.300 0.004 0.000 1.029 257 V CB -0.279 31.547 31.823 0.005 0.000 0.663 257 V HN 0.405 nan 8.190 nan 0.000 0.454 258 V N 0.050 119.966 119.914 0.003 0.000 2.287 258 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 258 V C 2.741 178.836 176.094 0.002 0.000 1.053 258 V CA 2.529 64.831 62.300 0.003 0.000 1.027 258 V CB -0.767 31.057 31.823 0.001 0.000 0.646 258 V HN 0.633 nan 8.190 nan 0.000 0.447 259 S N 0.239 115.940 115.700 0.002 0.000 2.370 259 S HA -0.152 4.316 4.470 -0.003 0.000 0.226 259 S C 2.061 176.662 174.600 0.002 0.000 1.033 259 S CA 1.889 60.090 58.200 0.001 0.000 1.011 259 S CB -0.632 62.569 63.200 0.001 0.000 0.852 259 S HN 0.650 nan 8.310 nan 0.000 0.457 260 G N 1.372 110.174 108.800 0.003 0.000 2.402 260 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.216 260 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.216 260 G C 1.439 176.341 174.900 0.004 0.000 1.162 260 G CA 0.849 45.951 45.100 0.003 0.000 0.777 260 G HN 0.526 nan 8.290 nan 0.000 0.539 261 L N -0.063 121.163 121.223 0.004 0.000 2.093 261 L HA -0.004 4.334 4.340 -0.003 0.000 0.208 261 L C 3.086 179.959 176.870 0.005 0.000 1.085 261 L CA 0.539 55.383 54.840 0.005 0.000 0.755 261 L CB -0.349 41.714 42.059 0.007 0.000 0.904 261 L HN 0.057 nan 8.230 nan 0.000 0.435 262 R N 0.154 120.656 120.500 0.003 0.000 2.159 262 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 262 R C 2.301 178.603 176.300 0.003 0.000 1.131 262 R CA 1.848 57.950 56.100 0.003 0.000 0.982 262 R CB -1.226 29.075 30.300 0.002 0.000 0.868 262 R HN 0.534 nan 8.270 nan 0.000 0.453 263 T N -1.808 112.747 114.554 0.003 0.000 3.072 263 T HA 0.032 4.380 4.350 -0.003 0.000 0.266 263 T C 1.844 176.545 174.700 0.003 0.000 1.127 263 T CA 0.636 62.738 62.100 0.002 0.000 1.107 263 T CB -0.092 68.777 68.868 0.002 0.000 0.910 263 T HN 0.155 nan 8.240 nan 0.000 0.513 264 L N 0.738 121.963 121.223 0.004 0.000 2.513 264 L HA 0.316 4.654 4.340 -0.003 0.000 0.222 264 L C 0.425 177.298 176.870 0.004 0.000 1.096 264 L CA -0.280 54.563 54.840 0.004 0.000 0.857 264 L CB 0.219 42.282 42.059 0.005 0.000 1.026 264 L HN 0.124 nan 8.230 nan 0.000 0.469 265 V N 2.796 122.713 119.914 0.004 0.000 2.485 265 V HA 0.070 4.189 4.120 -0.003 0.000 0.287 265 V C -1.118 174.978 176.094 0.004 0.000 1.022 265 V CA -1.261 61.041 62.300 0.005 0.000 1.067 265 V CB -0.333 31.493 31.823 0.004 0.000 0.967 265 V HN 0.221 nan 8.190 nan 0.000 0.479 266 P HA 0.000 nan 4.420 nan 0.000 0.216 266 P CA 0.000 63.102 63.100 0.003 0.000 0.800 266 P CB 0.000 31.702 31.700 0.004 0.000 0.726