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 1kve_1_B DATA FIRST_RESID 146 DATA SEQUENCE GEATTIWGVG ADEAIDKGTP SKNDLQNMSA DLAKNGFKGH QGVAcSTVKD DATA SEQUENCE GNKDVYMIKF SLAGGSNDPG GSPcSDD 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 146 G HA2 0.000 nan 3.960 nan 0.000 0.000 146 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 146 G C 0.000 174.911 174.900 0.018 0.000 0.000 146 G CA 0.000 45.108 45.100 0.014 0.000 0.000 147 E N -0.251 119.964 120.200 0.024 0.000 2.028 147 E HA 0.294 4.644 4.350 0.000 0.000 0.190 147 E C 1.396 178.017 176.600 0.034 0.000 0.984 147 E CA 0.874 57.291 56.400 0.029 0.000 0.800 147 E CB -0.016 29.704 29.700 0.033 0.000 0.758 147 E HN 0.841 nan 8.360 nan 0.000 0.448 148 A N 1.224 124.065 122.820 0.035 0.000 2.492 148 A HA 0.204 4.524 4.320 0.000 0.000 0.254 148 A C 0.794 178.387 177.584 0.016 0.000 1.091 148 A CA 0.403 52.462 52.037 0.036 0.000 0.768 148 A CB 0.165 19.186 19.000 0.034 0.000 1.028 148 A HN 0.466 nan 8.150 nan 0.000 0.498 149 T N -1.141 113.425 114.554 0.020 0.000 2.975 149 T HA 0.306 4.657 4.350 0.000 0.000 0.261 149 T C 0.422 175.103 174.700 -0.033 0.000 0.984 149 T CA 0.686 62.784 62.100 -0.004 0.000 0.911 149 T CB 0.107 68.979 68.868 0.007 0.000 1.127 149 T HN 0.580 nan 8.240 nan 0.000 0.514 150 T N 1.707 116.250 114.554 -0.019 0.000 2.916 150 T HA 0.677 5.027 4.350 0.000 0.000 0.305 150 T C -1.368 173.281 174.700 -0.085 0.000 1.119 150 T CA -0.664 61.374 62.100 -0.104 0.000 1.008 150 T CB 2.466 71.263 68.868 -0.119 0.000 1.129 150 T HN 0.344 nan 8.240 nan 0.000 0.480 151 I N 1.394 121.851 120.570 -0.189 0.000 2.493 151 I HA 0.688 4.858 4.170 0.000 0.000 0.298 151 I C -1.626 174.393 176.117 -0.164 0.000 0.998 151 I CA -0.963 60.283 61.300 -0.089 0.000 1.137 151 I CB 1.424 39.351 38.000 -0.121 0.000 1.310 151 I HN 0.691 nan 8.210 nan 0.000 0.445 152 W N 4.496 125.846 121.300 0.085 0.000 2.761 152 W HA 0.704 5.364 4.660 -0.000 0.000 0.340 152 W C -0.110 176.462 176.519 0.089 0.000 1.072 152 W CA -0.734 56.656 57.345 0.074 0.000 1.215 152 W CB 2.234 31.722 29.460 0.047 0.000 1.420 152 W HN 0.528 nan 8.180 nan 0.000 0.519 153 G N 1.264 110.228 108.800 0.274 0.000 2.626 153 G HA2 0.565 4.525 3.960 0.000 0.000 0.304 153 G HA3 0.565 4.525 3.960 0.000 0.000 0.304 153 G C -2.006 172.928 174.900 0.055 0.000 1.385 153 G CA -0.624 44.451 45.100 -0.042 0.000 0.957 153 G HN 0.268 nan 8.290 nan 0.000 0.504 154 V N 2.226 122.133 119.914 -0.012 0.000 2.334 154 V HA 0.785 4.905 4.120 0.000 0.000 0.281 154 V C 0.730 176.807 176.094 -0.028 0.000 1.016 154 V CA -0.238 62.070 62.300 0.014 0.000 0.832 154 V CB 1.046 32.868 31.823 -0.000 0.000 0.999 154 V HN 0.918 nan 8.190 nan 0.000 0.439 155 G N 3.144 111.963 108.800 0.031 0.000 2.537 155 G HA2 0.890 4.850 3.960 0.000 0.000 0.308 155 G HA3 0.890 4.850 3.960 0.000 0.000 0.308 155 G C -1.044 173.803 174.900 -0.089 0.000 1.237 155 G CA -0.372 44.752 45.100 0.040 0.000 0.968 155 G HN 1.098 nan 8.290 nan 0.000 0.481 156 A N 0.391 122.923 122.820 -0.480 0.000 2.574 156 A HA 0.639 4.959 4.320 0.000 0.000 0.297 156 A C -1.455 175.509 177.584 -1.032 0.000 1.062 156 A CA -0.621 51.128 52.037 -0.480 0.000 0.686 156 A CB 1.980 20.828 19.000 -0.253 0.000 1.285 156 A HN 0.665 nan 8.150 nan 0.000 0.403 157 D N 0.628 120.696 120.400 -0.553 0.000 2.308 157 D HA 0.370 5.010 4.640 0.000 0.000 0.251 157 D C 0.862 177.048 176.300 -0.191 0.000 1.127 157 D CA 0.259 54.073 54.000 -0.311 0.000 0.876 157 D CB 0.928 41.786 40.800 0.096 0.000 1.176 157 D HN 0.513 nan 8.370 nan 0.000 0.446 158 E N 1.585 121.711 120.200 -0.124 0.000 2.132 158 E HA 0.258 4.608 4.350 0.000 0.000 0.193 158 E C -0.110 176.485 176.600 -0.009 0.000 0.951 158 E CA 0.021 56.383 56.400 -0.064 0.000 0.843 158 E CB 0.390 30.062 29.700 -0.047 0.000 0.807 158 E HN 0.423 nan 8.360 nan 0.000 0.467 159 A N 0.925 123.763 122.820 0.029 0.000 2.515 159 A HA 0.470 4.790 4.320 0.000 0.000 0.298 159 A C -0.894 176.730 177.584 0.065 0.000 1.059 159 A CA -0.714 51.346 52.037 0.039 0.000 0.698 159 A CB 1.201 20.222 19.000 0.034 0.000 1.289 159 A HN 0.020 nan 8.150 nan 0.000 0.404 160 I N 2.116 122.717 120.570 0.051 0.000 2.529 160 I HA 0.246 4.416 4.170 0.000 0.000 0.284 160 I C -0.447 175.697 176.117 0.045 0.000 1.082 160 I CA 0.609 61.941 61.300 0.053 0.000 1.406 160 I CB 0.891 38.913 38.000 0.037 0.000 1.405 160 I HN 0.637 nan 8.210 nan 0.000 0.548 161 D N 6.484 126.911 120.400 0.045 0.000 2.736 161 D HA 0.160 4.800 4.640 0.000 0.000 0.243 161 D C 0.315 176.629 176.300 0.023 0.000 1.304 161 D CA -0.434 53.586 54.000 0.034 0.000 0.934 161 D CB 1.490 42.315 40.800 0.041 0.000 1.382 161 D HN 0.290 nan 8.370 nan 0.000 0.571 162 K N 1.458 121.867 120.400 0.017 0.000 2.459 162 K HA 0.172 4.492 4.320 0.000 0.000 0.193 162 K C 1.091 177.695 176.600 0.006 0.000 1.030 162 K CA -0.097 56.196 56.287 0.010 0.000 1.026 162 K CB 0.233 32.739 32.500 0.009 0.000 0.809 162 K HN 0.453 nan 8.250 nan 0.000 0.504 163 G N 0.551 109.356 108.800 0.008 0.000 2.599 163 G HA2 0.265 4.225 3.960 0.000 0.000 0.264 163 G HA3 0.265 4.225 3.960 0.000 0.000 0.264 163 G C -0.690 174.211 174.900 0.001 0.000 1.200 163 G CA -0.084 45.019 45.100 0.006 0.000 0.896 163 G HN 0.020 nan 8.290 nan 0.000 0.536 164 T N 1.911 116.465 114.554 0.000 0.000 2.991 164 T HA 0.489 4.839 4.350 0.000 0.000 0.303 164 T C -2.379 172.321 174.700 -0.000 0.000 1.015 164 T CA -0.522 61.576 62.100 -0.004 0.000 1.007 164 T CB 1.861 70.724 68.868 -0.008 0.000 1.034 164 T HN 0.566 nan 8.240 nan 0.000 0.446 165 P HA 0.305 nan 4.420 nan 0.000 0.271 165 P C 0.079 177.380 177.300 0.001 0.000 1.218 165 P CA -0.461 62.641 63.100 0.005 0.000 0.780 165 P CB 0.469 32.174 31.700 0.009 0.000 0.901 166 S N 1.035 116.736 115.700 0.002 0.000 2.608 166 S HA 0.113 4.583 4.470 0.000 0.000 0.261 166 S C 1.283 175.882 174.600 -0.001 0.000 1.314 166 S CA -0.362 57.838 58.200 -0.001 0.000 0.992 166 S CB 1.054 64.254 63.200 0.000 0.000 0.935 166 S HN 0.463 nan 8.310 nan 0.000 0.564 167 K N 1.341 121.738 120.400 -0.004 0.000 2.063 167 K HA -0.144 4.176 4.320 0.000 0.000 0.208 167 K C 1.715 178.312 176.600 -0.004 0.000 1.048 167 K CA 1.937 58.221 56.287 -0.005 0.000 0.928 167 K CB -0.573 31.922 32.500 -0.007 0.000 0.713 167 K HN 0.611 nan 8.250 nan 0.000 0.442 168 N N 1.210 119.908 118.700 -0.003 0.000 2.061 168 N HA -0.164 4.576 4.740 0.000 0.000 0.193 168 N C 1.234 176.743 175.510 -0.001 0.000 1.030 168 N CA 1.730 54.778 53.050 -0.003 0.000 0.856 168 N CB -0.544 37.941 38.487 -0.002 0.000 1.023 168 N HN 0.319 nan 8.380 nan 0.000 0.424 169 D N 0.412 120.813 120.400 0.002 0.000 2.097 169 D HA -0.026 4.614 4.640 0.000 0.000 0.197 169 D C 2.187 178.491 176.300 0.006 0.000 0.984 169 D CA 0.423 54.426 54.000 0.005 0.000 0.826 169 D CB -0.325 40.480 40.800 0.008 0.000 0.973 169 D HN 0.195 nan 8.370 nan 0.000 0.460 170 L N 0.462 121.688 121.223 0.005 0.000 2.046 170 L HA -0.206 4.134 4.340 0.000 0.000 0.208 170 L C 2.494 179.363 176.870 -0.002 0.000 1.077 170 L CA 1.174 56.017 54.840 0.006 0.000 0.747 170 L CB -0.326 41.735 42.059 0.003 0.000 0.896 170 L HN 0.056 nan 8.230 nan 0.000 0.432 171 Q N -0.493 119.304 119.800 -0.006 0.000 2.084 171 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 171 Q C 1.947 177.940 176.000 -0.012 0.000 0.978 171 Q CA 1.859 57.655 55.803 -0.012 0.000 0.844 171 Q CB -0.221 28.510 28.738 -0.012 0.000 0.898 171 Q HN 0.446 nan 8.270 nan 0.000 0.426 172 N N 0.417 119.113 118.700 -0.006 0.000 2.120 172 N HA -0.139 4.601 4.740 0.000 0.000 0.188 172 N C 1.649 177.156 175.510 -0.005 0.000 1.024 172 N CA 1.338 54.385 53.050 -0.005 0.000 0.852 172 N CB 0.002 38.489 38.487 -0.001 0.000 1.003 172 N HN 0.141 nan 8.380 nan 0.000 0.424 173 M N -0.464 119.136 119.600 -0.000 0.000 2.080 173 M HA -0.142 4.338 4.480 0.000 0.000 0.260 173 M C 2.159 178.447 176.300 -0.020 0.000 1.068 173 M CA 1.448 56.750 55.300 0.003 0.000 1.109 173 M CB -0.271 32.342 32.600 0.022 0.000 1.342 173 M HN 0.118 nan 8.290 nan 0.000 0.405 174 S N 0.498 116.180 115.700 -0.030 0.000 2.348 174 S HA -0.114 4.356 4.470 0.000 0.000 0.221 174 S C 2.112 176.680 174.600 -0.053 0.000 1.033 174 S CA 1.423 59.587 58.200 -0.060 0.000 1.010 174 S CB -0.506 62.663 63.200 -0.052 0.000 0.891 174 S HN 0.566 nan 8.310 nan 0.000 0.442 175 A N 1.505 124.305 122.820 -0.034 0.000 1.902 175 A HA -0.188 4.132 4.320 0.000 0.000 0.217 175 A C 1.889 179.462 177.584 -0.019 0.000 1.181 175 A CA 2.030 54.050 52.037 -0.027 0.000 0.623 175 A CB -0.892 18.095 19.000 -0.021 0.000 0.818 175 A HN 0.499 nan 8.150 nan 0.000 0.443 176 D N -0.286 120.104 120.400 -0.016 0.000 2.092 176 D HA -0.161 4.479 4.640 0.000 0.000 0.193 176 D C 1.850 178.144 176.300 -0.009 0.000 0.994 176 D CA 1.355 55.349 54.000 -0.011 0.000 0.828 176 D CB -0.271 40.524 40.800 -0.007 0.000 0.963 176 D HN 0.330 nan 8.370 nan 0.000 0.450 177 L N -0.172 121.042 121.223 -0.016 0.000 2.012 177 L HA -0.174 4.166 4.340 0.000 0.000 0.210 177 L C 2.325 179.252 176.870 0.093 0.000 1.073 177 L CA 1.595 56.434 54.840 -0.003 0.000 0.748 177 L CB -0.532 41.492 42.059 -0.057 0.000 0.891 177 L HN 0.144 nan 8.230 nan 0.000 0.431 178 A N -0.085 122.780 122.820 0.076 0.000 1.858 178 A HA -0.289 4.031 4.320 0.000 0.000 0.216 178 A C 2.369 179.996 177.584 0.072 0.000 1.190 178 A CA 2.132 54.228 52.037 0.099 0.000 0.617 178 A CB -0.515 18.475 19.000 -0.017 0.000 0.827 178 A HN 0.419 nan 8.150 nan 0.000 0.443 179 K N -0.898 119.514 120.400 0.020 0.000 2.031 179 K HA -0.097 4.223 4.320 0.000 0.000 0.205 179 K C 1.362 177.964 176.600 0.002 0.000 1.049 179 K CA 1.508 57.796 56.287 0.001 0.000 0.939 179 K CB -0.107 32.388 32.500 -0.009 0.000 0.717 179 K HN 0.458 nan 8.250 nan 0.000 0.438 180 N N -0.731 117.970 118.700 0.001 0.000 2.356 180 N HA 0.010 4.750 4.740 0.000 0.000 0.178 180 N C 1.382 176.877 175.510 -0.024 0.000 1.075 180 N CA 0.828 53.873 53.050 -0.008 0.000 0.889 180 N CB 0.784 39.264 38.487 -0.011 0.000 0.999 180 N HN 0.298 nan 8.380 nan 0.000 0.464 181 G N 0.209 108.985 108.800 -0.041 0.000 2.688 181 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 181 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 181 G C 1.059 175.852 174.900 -0.178 0.000 1.211 181 G CA -0.078 44.932 45.100 -0.149 0.000 0.853 181 G HN 0.051 nan 8.290 nan 0.000 0.591 182 F N 0.982 120.919 119.950 -0.022 0.000 2.186 182 F HA 0.145 4.672 4.527 0.000 0.000 0.299 182 F C 1.532 177.302 175.800 -0.050 0.000 1.090 182 F CA 1.239 59.231 58.000 -0.013 0.000 1.307 182 F CB -0.018 38.960 39.000 -0.037 0.000 1.019 182 F HN 0.019 nan 8.300 nan 0.000 0.489 183 K N 0.021 120.459 120.400 0.064 0.000 3.035 183 K HA -0.233 4.087 4.320 0.000 0.000 0.262 183 K C 0.956 177.308 176.600 -0.414 0.000 1.024 183 K CA 0.350 56.573 56.287 -0.106 0.000 0.748 183 K CB -2.268 30.216 32.500 -0.028 0.000 1.247 183 K HN 0.639 nan 8.250 nan 0.000 0.482 184 G N -0.140 108.515 108.800 -0.242 0.000 2.168 184 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 184 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 184 G C -0.170 174.545 174.900 -0.308 0.000 0.997 184 G CA 1.131 46.067 45.100 -0.273 0.000 0.708 184 G HN 0.735 nan 8.290 nan 0.000 0.520 185 H N -1.053 118.093 119.070 0.126 0.000 2.771 185 H HA 0.614 5.170 4.556 0.000 0.000 0.367 185 H C 0.352 175.798 175.328 0.196 0.000 1.172 185 H CA -0.980 55.142 56.048 0.122 0.000 1.186 185 H CB 0.835 30.658 29.762 0.102 0.000 1.790 185 H HN 0.267 nan 8.280 nan 0.000 0.556 186 Q N 0.337 120.315 119.800 0.296 0.000 2.421 186 Q HA 0.443 4.783 4.340 0.000 0.000 0.255 186 Q C 0.039 176.232 176.000 0.322 0.000 1.013 186 Q CA 0.261 56.213 55.803 0.249 0.000 0.895 186 Q CB 1.068 29.903 28.738 0.160 0.000 1.271 186 Q HN 0.875 nan 8.270 nan 0.000 0.460 187 G N -0.672 108.354 108.800 0.376 0.000 2.315 187 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 187 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 187 G C -1.866 173.248 174.900 0.355 0.000 1.300 187 G CA -0.752 44.519 45.100 0.284 0.000 0.843 187 G HN 0.430 nan 8.290 nan 0.000 0.527 188 V N 0.072 120.080 119.914 0.156 0.000 2.623 188 V HA 0.807 4.927 4.120 0.000 0.000 0.304 188 V C 0.221 176.324 176.094 0.015 0.000 1.054 188 V CA -0.134 62.261 62.300 0.158 0.000 0.882 188 V CB 1.224 33.120 31.823 0.122 0.000 1.002 188 V HN 1.781 nan 8.190 nan 0.000 0.424 189 A N 3.213 126.081 122.820 0.081 0.000 2.350 189 A HA 0.797 5.117 4.320 0.000 0.000 0.324 189 A C -0.636 177.040 177.584 0.153 0.000 1.118 189 A CA -0.392 51.665 52.037 0.033 0.000 0.783 189 A CB 1.389 20.376 19.000 -0.021 0.000 1.236 189 A HN 0.842 nan 8.150 nan 0.000 0.457 190 c N 1.999 120.655 118.600 0.093 0.000 2.351 190 c HA 0.883 5.453 4.570 0.000 0.000 0.326 190 c C 0.606 174.760 174.090 0.107 0.000 1.272 190 c CA -0.203 56.176 56.329 0.084 0.000 1.650 190 c CB 0.263 42.796 42.510 0.038 0.000 2.257 190 c HN 1.054 nan 8.230 nan 0.000 0.505 191 S N 1.993 117.767 115.700 0.123 0.000 2.607 191 S HA 0.826 5.296 4.470 0.000 0.000 0.273 191 S C -1.139 173.526 174.600 0.108 0.000 1.148 191 S CA -0.532 57.756 58.200 0.147 0.000 0.833 191 S CB 1.798 65.174 63.200 0.294 0.000 1.130 191 S HN 0.608 nan 8.310 nan 0.000 0.470 192 T N 1.588 116.207 114.554 0.107 0.000 2.879 192 T HA 0.508 4.858 4.350 0.000 0.000 0.290 192 T C -0.700 174.071 174.700 0.119 0.000 0.993 192 T CA -0.523 61.633 62.100 0.092 0.000 0.975 192 T CB 1.393 70.293 68.868 0.053 0.000 0.981 192 T HN 0.665 nan 8.240 nan 0.000 0.439 193 V N 4.607 124.611 119.914 0.151 0.000 2.488 193 V HA 0.324 4.444 4.120 0.000 0.000 0.277 193 V C 0.324 176.481 176.094 0.104 0.000 1.046 193 V CA -0.193 62.191 62.300 0.140 0.000 0.986 193 V CB 0.463 32.387 31.823 0.169 0.000 0.989 193 V HN 0.706 nan 8.190 nan 0.000 0.475 194 K N 2.919 123.365 120.400 0.076 0.000 2.267 194 K HA 0.509 4.829 4.320 0.000 0.000 0.246 194 K C -0.941 175.688 176.600 0.048 0.000 0.954 194 K CA -0.845 55.477 56.287 0.058 0.000 0.824 194 K CB 1.931 34.458 32.500 0.045 0.000 1.167 194 K HN 0.621 nan 8.250 nan 0.000 0.431 195 D N 1.479 121.904 120.400 0.041 0.000 2.462 195 D HA 0.308 4.948 4.640 0.000 0.000 0.249 195 D C 0.553 176.868 176.300 0.026 0.000 1.117 195 D CA 0.450 54.469 54.000 0.032 0.000 0.900 195 D CB 0.379 41.199 40.800 0.032 0.000 1.039 195 D HN 0.718 nan 8.370 nan 0.000 0.516 196 G N 4.476 113.289 108.800 0.023 0.000 2.556 196 G HA2 -0.393 3.567 3.960 0.000 0.000 0.283 196 G HA3 -0.393 3.567 3.960 0.000 0.000 0.283 196 G C 0.948 175.860 174.900 0.020 0.000 1.177 196 G CA 0.343 45.454 45.100 0.019 0.000 0.978 196 G HN 0.538 nan 8.290 nan 0.000 0.554 197 N N 0.892 119.602 118.700 0.018 0.000 2.463 197 N HA 0.127 4.867 4.740 0.000 0.000 0.181 197 N C 0.945 176.466 175.510 0.019 0.000 1.078 197 N CA 0.771 53.831 53.050 0.017 0.000 0.902 197 N CB 0.229 38.724 38.487 0.013 0.000 0.970 197 N HN 0.537 nan 8.380 nan 0.000 0.451 198 K N 1.621 122.034 120.400 0.022 0.000 2.322 198 K HA 0.028 4.348 4.320 0.000 0.000 0.283 198 K C -1.017 175.602 176.600 0.031 0.000 1.042 198 K CA -0.222 56.079 56.287 0.025 0.000 0.958 198 K CB 0.506 33.022 32.500 0.026 0.000 0.984 198 K HN -0.009 nan 8.250 nan 0.000 0.473 199 D N 4.224 124.641 120.400 0.029 0.000 2.316 199 D HA 0.052 4.692 4.640 0.000 0.000 0.245 199 D C 0.699 177.025 176.300 0.044 0.000 1.171 199 D CA -0.087 53.933 54.000 0.033 0.000 0.856 199 D CB 1.809 42.620 40.800 0.020 0.000 1.090 199 D HN 0.245 nan 8.370 nan 0.000 0.476 200 V N 2.628 122.585 119.914 0.071 0.000 2.690 200 V HA 0.068 4.188 4.120 0.000 0.000 0.240 200 V C -0.083 176.106 176.094 0.157 0.000 1.078 200 V CA 0.462 62.827 62.300 0.107 0.000 1.102 200 V CB 0.122 32.016 31.823 0.119 0.000 0.800 200 V HN 0.467 nan 8.190 nan 0.000 0.479 201 Y N 0.907 121.217 120.300 0.016 0.000 2.504 201 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 201 Y C -0.497 175.409 175.900 0.009 0.000 1.023 201 Y CA -1.493 56.613 58.100 0.010 0.000 1.020 201 Y CB 1.950 40.418 38.460 0.013 0.000 1.282 201 Y HN 0.230 nan 8.280 nan 0.000 0.454 202 M N 5.724 125.126 119.600 -0.330 0.000 2.336 202 M HA 0.797 5.277 4.480 0.000 0.000 0.342 202 M C -1.905 174.322 176.300 -0.123 0.000 1.128 202 M CA -0.425 54.785 55.300 -0.150 0.000 1.016 202 M CB 1.902 34.408 32.600 -0.156 0.000 1.665 202 M HN 0.479 nan 8.290 nan 0.000 0.445 203 I N 2.239 122.783 120.570 -0.044 0.000 2.569 203 I HA 0.420 4.590 4.170 0.000 0.000 0.290 203 I C -0.892 175.121 176.117 -0.173 0.000 1.088 203 I CA -0.720 60.483 61.300 -0.161 0.000 1.047 203 I CB 2.461 40.238 38.000 -0.373 0.000 1.237 203 I HN 0.790 nan 8.210 nan 0.000 0.421 204 K N 5.966 126.269 120.400 -0.161 0.000 2.234 204 K HA 0.506 4.826 4.320 0.000 0.000 0.277 204 K C -1.588 174.974 176.600 -0.064 0.000 1.038 204 K CA -0.324 55.940 56.287 -0.038 0.000 0.888 204 K CB 0.697 33.198 32.500 0.002 0.000 1.091 204 K HN 0.344 nan 8.250 nan 0.000 0.467 205 F N 2.203 122.267 119.950 0.190 0.000 2.404 205 F HA 0.252 4.779 4.527 -0.000 0.000 0.354 205 F C 0.508 176.504 175.800 0.327 0.000 1.122 205 F CA -0.309 57.853 58.000 0.271 0.000 1.080 205 F CB 1.982 41.197 39.000 0.359 0.000 1.131 205 F HN 0.358 nan 8.300 nan 0.000 0.471 206 S N 5.274 121.246 115.700 0.454 0.000 2.519 206 S HA 0.633 5.103 4.470 0.000 0.000 0.309 206 S C -1.236 173.551 174.600 0.311 0.000 1.100 206 S CA -0.625 57.793 58.200 0.364 0.000 1.059 206 S CB 0.724 64.076 63.200 0.253 0.000 1.008 206 S HN 0.668 nan 8.310 nan 0.000 0.478 207 L N 4.825 126.215 121.223 0.279 0.000 2.388 207 L HA 0.788 5.128 4.340 0.000 0.000 0.267 207 L C -0.508 176.458 176.870 0.160 0.000 0.995 207 L CA -0.190 54.727 54.840 0.129 0.000 0.864 207 L CB 0.811 42.820 42.059 -0.084 0.000 1.216 207 L HN 0.859 nan 8.230 nan 0.000 0.430 208 A N 2.380 125.288 122.820 0.147 0.000 2.532 208 A HA 0.669 4.989 4.320 0.000 0.000 0.290 208 A C 0.830 178.474 177.584 0.101 0.000 1.143 208 A CA 0.064 52.174 52.037 0.121 0.000 0.728 208 A CB 1.345 20.413 19.000 0.113 0.000 1.317 208 A HN 0.728 nan 8.150 nan 0.000 0.414 209 G N 0.401 109.249 108.800 0.079 0.000 2.469 209 G HA2 0.164 4.124 3.960 0.000 0.000 0.219 209 G HA3 0.164 4.124 3.960 0.000 0.000 0.219 209 G C 0.982 175.925 174.900 0.072 0.000 1.150 209 G CA 1.042 46.181 45.100 0.065 0.000 0.763 209 G HN 1.544 nan 8.290 nan 0.000 0.561 210 G N 0.262 109.106 108.800 0.073 0.000 2.299 210 G HA2 0.328 4.288 3.960 0.000 0.000 0.256 210 G HA3 0.328 4.288 3.960 0.000 0.000 0.256 210 G C 1.185 176.163 174.900 0.130 0.000 1.259 210 G CA 0.623 45.768 45.100 0.074 0.000 0.943 210 G HN 0.545 nan 8.290 nan 0.000 0.479 211 S N 2.176 117.958 115.700 0.136 0.000 2.489 211 S HA -0.008 4.462 4.470 0.000 0.000 0.228 211 S C 0.956 175.760 174.600 0.341 0.000 0.995 211 S CA -0.157 58.172 58.200 0.215 0.000 0.934 211 S CB -0.033 63.251 63.200 0.141 0.000 0.771 211 S HN 0.459 nan 8.310 nan 0.000 0.522 212 N N 3.101 121.904 118.700 0.171 0.000 2.503 212 N HA 0.181 4.921 4.740 0.000 0.000 0.267 212 N C -0.732 174.610 175.510 -0.280 0.000 1.214 212 N CA -0.186 52.892 53.050 0.046 0.000 0.959 212 N CB 0.298 38.773 38.487 -0.020 0.000 1.142 212 N HN 0.270 nan 8.380 nan 0.000 0.455 213 D N 1.584 121.581 120.400 -0.672 0.000 2.451 213 D HA 0.008 4.648 4.640 0.000 0.000 0.254 213 D C -1.246 174.606 176.300 -0.746 0.000 1.204 213 D CA -1.084 52.029 54.000 -1.479 0.000 0.896 213 D CB 0.672 40.752 40.800 -1.199 0.000 1.136 213 D HN 0.349 nan 8.370 nan 0.000 0.499 214 P HA 0.039 nan 4.420 nan 0.000 0.226 214 P C 0.939 178.100 177.300 -0.232 0.000 1.153 214 P CA 0.817 63.735 63.100 -0.304 0.000 0.777 214 P CB 0.068 31.659 31.700 -0.183 0.000 0.794 215 G N 0.223 108.852 108.800 -0.285 0.000 2.566 215 G HA2 0.043 4.003 3.960 0.000 0.000 0.280 215 G HA3 0.043 4.003 3.960 0.000 0.000 0.280 215 G C 0.411 175.246 174.900 -0.109 0.000 1.225 215 G CA 0.331 45.324 45.100 -0.178 0.000 0.966 215 G HN 0.764 nan 8.290 nan 0.000 0.560 216 G N -2.515 106.238 108.800 -0.079 0.000 2.681 216 G HA2 0.313 4.273 3.960 0.000 0.000 0.220 216 G HA3 0.313 4.273 3.960 0.000 0.000 0.220 216 G C 0.044 174.917 174.900 -0.045 0.000 1.353 216 G CA 0.577 45.645 45.100 -0.053 0.000 0.872 216 G HN 2.214 nan 8.290 nan 0.000 0.557 217 S N 1.768 117.446 115.700 -0.036 0.000 2.549 217 S HA 0.735 5.205 4.470 0.000 0.000 0.297 217 S C -2.284 172.294 174.600 -0.037 0.000 1.115 217 S CA -0.763 57.415 58.200 -0.037 0.000 1.059 217 S CB 1.922 65.102 63.200 -0.034 0.000 1.046 217 S HN 0.703 nan 8.310 nan 0.000 0.506 218 P HA 0.232 nan 4.420 nan 0.000 0.269 218 P C -0.619 176.652 177.300 -0.048 0.000 1.217 218 P CA -0.435 62.629 63.100 -0.061 0.000 0.783 218 P CB 0.139 31.780 31.700 -0.099 0.000 0.898 219 c N -0.594 117.984 118.600 -0.037 0.000 2.889 219 c HA 0.915 5.485 4.570 0.000 0.000 0.307 219 c C -0.075 174.005 174.090 -0.017 0.000 1.251 219 c CA -0.563 55.753 56.329 -0.020 0.000 1.593 219 c CB 1.286 43.794 42.510 -0.003 0.000 2.104 219 c HN 0.671 nan 8.230 nan 0.000 0.476 220 S N -0.548 115.146 115.700 -0.010 0.000 2.740 220 S HA 0.806 5.276 4.470 0.000 0.000 0.300 220 S C -1.355 173.254 174.600 0.013 0.000 1.147 220 S CA -0.216 57.983 58.200 -0.001 0.000 0.871 220 S CB 1.856 65.043 63.200 -0.021 0.000 1.173 220 S HN 0.961 nan 8.310 nan 0.000 0.510 221 D N 0.311 120.724 120.400 0.022 0.000 2.978 221 D HA 0.319 4.959 4.640 0.000 0.000 0.268 221 D C -1.079 175.235 176.300 0.023 0.000 1.252 221 D CA -0.208 53.806 54.000 0.023 0.000 0.771 221 D CB 0.127 40.947 40.800 0.032 0.000 1.361 221 D HN 0.387 nan 8.370 nan 0.000 0.558 222 D N 0.000 120.408 120.400 0.013 0.000 0.000 222 D HA 0.000 4.640 4.640 0.000 0.000 0.000 222 D CA 0.000 54.008 54.000 0.014 0.000 0.000 222 D CB 0.000 40.803 40.800 0.005 0.000 0.000 222 D HN 0.000 nan 8.370 nan 0.000 0.000