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 1kvd_1_D 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 0.000 174.910 174.900 0.017 0.000 0.000 146 G CA 0.000 45.108 45.100 0.013 0.000 0.000 147 E N -0.336 119.878 120.200 0.024 0.000 2.057 147 E HA 0.257 4.607 4.350 0.000 0.000 0.190 147 E C 1.356 177.977 176.600 0.035 0.000 0.969 147 E CA 0.695 57.112 56.400 0.029 0.000 0.812 147 E CB 0.157 29.877 29.700 0.032 0.000 0.777 147 E HN 0.719 nan 8.360 nan 0.000 0.455 148 A N 1.164 124.006 122.820 0.038 0.000 2.404 148 A HA 0.203 4.523 4.320 0.000 0.000 0.273 148 A C 0.732 178.328 177.584 0.021 0.000 1.144 148 A CA 0.372 52.434 52.037 0.043 0.000 0.806 148 A CB 0.306 19.333 19.000 0.045 0.000 1.080 148 A HN 0.375 nan 8.150 nan 0.000 0.509 149 T N -1.075 113.494 114.554 0.025 0.000 3.003 149 T HA 0.307 4.657 4.350 0.000 0.000 0.261 149 T C 0.398 175.081 174.700 -0.028 0.000 1.003 149 T CA 0.624 62.724 62.100 0.000 0.000 0.917 149 T CB 0.060 68.935 68.868 0.011 0.000 1.084 149 T HN 0.534 nan 8.240 nan 0.000 0.522 150 T N 1.768 116.311 114.554 -0.018 0.000 2.933 150 T HA 0.652 5.002 4.350 0.000 0.000 0.305 150 T C -1.375 173.274 174.700 -0.086 0.000 1.092 150 T CA -0.646 61.393 62.100 -0.101 0.000 1.008 150 T CB 2.379 71.181 68.868 -0.110 0.000 1.102 150 T HN 0.356 nan 8.240 nan 0.000 0.469 151 I N 1.700 122.157 120.570 -0.189 0.000 2.441 151 I HA 0.686 4.856 4.170 0.000 0.000 0.295 151 I C -1.596 174.437 176.117 -0.139 0.000 0.994 151 I CA -0.884 60.366 61.300 -0.082 0.000 1.144 151 I CB 1.288 39.217 38.000 -0.118 0.000 1.314 151 I HN 0.671 nan 8.210 nan 0.000 0.445 152 W N 4.674 126.028 121.300 0.089 0.000 2.689 152 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 152 W C -0.035 176.539 176.519 0.092 0.000 1.060 152 W CA -0.729 56.662 57.345 0.078 0.000 1.218 152 W CB 2.181 31.670 29.460 0.049 0.000 1.410 152 W HN 0.538 nan 8.180 nan 0.000 0.528 153 G N 1.338 110.301 108.800 0.271 0.000 2.644 153 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 153 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 153 G C -1.934 172.988 174.900 0.037 0.000 1.395 153 G CA -0.630 44.434 45.100 -0.059 0.000 0.964 153 G HN 0.269 nan 8.290 nan 0.000 0.511 154 V N 2.380 122.284 119.914 -0.017 0.000 2.333 154 V HA 0.765 4.885 4.120 0.000 0.000 0.274 154 V C 0.821 176.897 176.094 -0.030 0.000 1.028 154 V CA -0.120 62.186 62.300 0.010 0.000 0.851 154 V CB 0.938 32.758 31.823 -0.004 0.000 1.000 154 V HN 0.873 nan 8.190 nan 0.000 0.456 155 G N 3.201 112.018 108.800 0.027 0.000 2.537 155 G HA2 0.893 4.853 3.960 0.000 0.000 0.308 155 G HA3 0.893 4.853 3.960 0.000 0.000 0.308 155 G C -1.052 173.799 174.900 -0.082 0.000 1.237 155 G CA -0.350 44.770 45.100 0.035 0.000 0.968 155 G HN 1.098 nan 8.290 nan 0.000 0.481 156 A N 0.231 122.777 122.820 -0.457 0.000 2.574 156 A HA 0.640 4.961 4.320 0.000 0.000 0.297 156 A C -1.432 175.517 177.584 -1.058 0.000 1.062 156 A CA -0.607 51.144 52.037 -0.477 0.000 0.686 156 A CB 1.929 20.777 19.000 -0.253 0.000 1.285 156 A HN 0.701 nan 8.150 nan 0.000 0.403 157 D N 0.316 120.389 120.400 -0.545 0.000 2.302 157 D HA 0.428 5.068 4.640 0.000 0.000 0.248 157 D C 0.771 176.950 176.300 -0.203 0.000 1.094 157 D CA 0.276 54.083 54.000 -0.322 0.000 0.897 157 D CB 0.970 41.831 40.800 0.101 0.000 1.200 157 D HN 0.513 nan 8.370 nan 0.000 0.429 158 E N 1.069 121.196 120.200 -0.123 0.000 2.256 158 E HA 0.306 4.656 4.350 0.000 0.000 0.198 158 E C -0.307 176.289 176.600 -0.008 0.000 0.908 158 E CA -0.175 56.186 56.400 -0.065 0.000 0.915 158 E CB 0.629 30.295 29.700 -0.057 0.000 0.890 158 E HN 0.422 nan 8.360 nan 0.000 0.484 159 A N 0.895 123.733 122.820 0.030 0.000 2.475 159 A HA 0.504 4.824 4.320 0.000 0.000 0.301 159 A C -1.026 176.596 177.584 0.064 0.000 1.059 159 A CA -0.686 51.374 52.037 0.039 0.000 0.710 159 A CB 1.161 20.181 19.000 0.034 0.000 1.288 159 A HN 0.007 nan 8.150 nan 0.000 0.408 160 I N 2.089 122.688 120.570 0.049 0.000 2.474 160 I HA 0.344 4.514 4.170 0.000 0.000 0.287 160 I C -0.369 175.775 176.117 0.045 0.000 1.048 160 I CA 0.363 61.694 61.300 0.052 0.000 1.383 160 I CB 1.018 39.040 38.000 0.037 0.000 1.412 160 I HN 0.648 nan 8.210 nan 0.000 0.531 161 D N 6.007 126.433 120.400 0.044 0.000 2.890 161 D HA 0.182 4.822 4.640 0.000 0.000 0.233 161 D C 0.190 176.504 176.300 0.023 0.000 1.306 161 D CA -0.399 53.620 54.000 0.033 0.000 0.929 161 D CB 1.658 42.482 40.800 0.041 0.000 1.512 161 D HN 0.261 nan 8.370 nan 0.000 0.568 162 K N 1.452 121.861 120.400 0.016 0.000 2.426 162 K HA 0.204 4.524 4.320 0.000 0.000 0.193 162 K C 1.071 177.674 176.600 0.006 0.000 1.028 162 K CA -0.132 56.161 56.287 0.010 0.000 1.047 162 K CB 0.284 32.789 32.500 0.009 0.000 0.821 162 K HN 0.478 nan 8.250 nan 0.000 0.513 163 G N 0.634 109.439 108.800 0.009 0.000 2.634 163 G HA2 0.243 4.203 3.960 0.000 0.000 0.255 163 G HA3 0.243 4.203 3.960 0.000 0.000 0.255 163 G C -0.646 174.255 174.900 0.002 0.000 1.205 163 G CA -0.018 45.086 45.100 0.007 0.000 0.884 163 G HN 0.036 nan 8.290 nan 0.000 0.549 164 T N 1.868 116.422 114.554 0.001 0.000 2.991 164 T HA 0.488 4.838 4.350 0.000 0.000 0.303 164 T C -2.400 172.301 174.700 0.000 0.000 1.015 164 T CA -0.529 61.569 62.100 -0.004 0.000 1.007 164 T CB 1.875 70.738 68.868 -0.008 0.000 1.034 164 T HN 0.539 nan 8.240 nan 0.000 0.446 165 P HA 0.324 nan 4.420 nan 0.000 0.272 165 P C 0.026 177.327 177.300 0.002 0.000 1.223 165 P CA -0.519 62.585 63.100 0.006 0.000 0.784 165 P CB 0.373 32.080 31.700 0.011 0.000 0.923 166 S N 0.883 116.584 115.700 0.003 0.000 2.608 166 S HA 0.084 4.554 4.470 0.000 0.000 0.261 166 S C 1.175 175.775 174.600 -0.001 0.000 1.314 166 S CA -0.675 57.525 58.200 0.000 0.000 0.992 166 S CB 1.044 64.245 63.200 0.001 0.000 0.935 166 S HN 0.537 nan 8.310 nan 0.000 0.564 167 K N 1.063 121.462 120.400 -0.003 0.000 2.063 167 K HA -0.205 4.115 4.320 0.000 0.000 0.208 167 K C 1.650 178.247 176.600 -0.004 0.000 1.048 167 K CA 1.418 57.703 56.287 -0.005 0.000 0.928 167 K CB -0.658 31.838 32.500 -0.007 0.000 0.713 167 K HN 0.684 nan 8.250 nan 0.000 0.442 168 N N 1.234 119.932 118.700 -0.003 0.000 2.084 168 N HA -0.155 4.585 4.740 0.000 0.000 0.190 168 N C 1.328 176.837 175.510 -0.001 0.000 1.030 168 N CA 1.444 54.492 53.050 -0.003 0.000 0.849 168 N CB -0.183 38.303 38.487 -0.002 0.000 1.012 168 N HN 0.221 nan 8.380 nan 0.000 0.423 169 D N 1.189 121.590 120.400 0.002 0.000 2.106 169 D HA -0.135 4.505 4.640 0.000 0.000 0.191 169 D C 2.211 178.516 176.300 0.007 0.000 0.997 169 D CA 0.665 54.668 54.000 0.006 0.000 0.834 169 D CB -0.456 40.350 40.800 0.010 0.000 0.956 169 D HN 0.267 nan 8.370 nan 0.000 0.448 170 L N 0.395 121.621 121.223 0.006 0.000 2.042 170 L HA -0.222 4.118 4.340 0.000 0.000 0.210 170 L C 2.600 179.469 176.870 -0.001 0.000 1.076 170 L CA 1.230 56.074 54.840 0.007 0.000 0.749 170 L CB -0.442 41.619 42.059 0.004 0.000 0.893 170 L HN 0.067 nan 8.230 nan 0.000 0.432 171 Q N -0.210 119.587 119.800 -0.006 0.000 2.050 171 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 171 Q C 2.059 178.052 176.000 -0.012 0.000 0.980 171 Q CA 1.536 57.332 55.803 -0.012 0.000 0.840 171 Q CB -0.098 28.632 28.738 -0.012 0.000 0.898 171 Q HN 0.514 nan 8.270 nan 0.000 0.424 172 N N 0.155 118.851 118.700 -0.007 0.000 2.244 172 N HA -0.103 4.638 4.740 0.000 0.000 0.183 172 N C 1.654 177.160 175.510 -0.006 0.000 1.016 172 N CA 1.190 54.236 53.050 -0.006 0.000 0.866 172 N CB -0.109 38.377 38.487 -0.002 0.000 0.980 172 N HN 0.305 nan 8.380 nan 0.000 0.430 173 M N 0.207 119.807 119.600 -0.001 0.000 2.132 173 M HA -0.041 4.439 4.480 0.000 0.000 0.263 173 M C 2.071 178.358 176.300 -0.022 0.000 1.065 173 M CA 1.092 56.393 55.300 0.001 0.000 1.122 173 M CB -0.156 32.456 32.600 0.021 0.000 1.365 173 M HN -0.007 nan 8.290 nan 0.000 0.411 174 S N 0.885 116.566 115.700 -0.032 0.000 2.355 174 S HA -0.077 4.393 4.470 0.000 0.000 0.222 174 S C 2.190 176.756 174.600 -0.057 0.000 1.031 174 S CA 1.341 59.502 58.200 -0.065 0.000 0.993 174 S CB -0.513 62.654 63.200 -0.055 0.000 0.859 174 S HN 0.541 nan 8.310 nan 0.000 0.453 175 A N 1.746 124.544 122.820 -0.038 0.000 1.883 175 A HA -0.215 4.105 4.320 0.000 0.000 0.217 175 A C 1.901 179.472 177.584 -0.022 0.000 1.186 175 A CA 2.094 54.112 52.037 -0.030 0.000 0.624 175 A CB -0.987 17.999 19.000 -0.023 0.000 0.822 175 A HN 0.493 nan 8.150 nan 0.000 0.444 176 D N -0.392 119.997 120.400 -0.019 0.000 2.092 176 D HA -0.167 4.473 4.640 0.000 0.000 0.193 176 D C 1.855 178.148 176.300 -0.012 0.000 0.994 176 D CA 1.450 55.442 54.000 -0.013 0.000 0.828 176 D CB -0.248 40.547 40.800 -0.009 0.000 0.963 176 D HN 0.335 nan 8.370 nan 0.000 0.450 177 L N -0.221 120.990 121.223 -0.021 0.000 2.017 177 L HA -0.139 4.201 4.340 0.000 0.000 0.208 177 L C 2.322 179.238 176.870 0.078 0.000 1.073 177 L CA 1.510 56.345 54.840 -0.009 0.000 0.745 177 L CB -0.535 41.482 42.059 -0.070 0.000 0.894 177 L HN 0.146 nan 8.230 nan 0.000 0.432 178 A N -0.117 122.734 122.820 0.052 0.000 1.865 178 A HA -0.285 4.036 4.320 0.000 0.000 0.217 178 A C 2.401 180.020 177.584 0.058 0.000 1.191 178 A CA 2.125 54.204 52.037 0.070 0.000 0.623 178 A CB -0.538 18.442 19.000 -0.034 0.000 0.826 178 A HN 0.400 nan 8.150 nan 0.000 0.444 179 K N -1.070 119.338 120.400 0.012 0.000 2.031 179 K HA -0.097 4.223 4.320 0.000 0.000 0.205 179 K C 1.273 177.872 176.600 -0.002 0.000 1.049 179 K CA 1.425 57.709 56.287 -0.005 0.000 0.939 179 K CB -0.126 32.365 32.500 -0.014 0.000 0.717 179 K HN 0.434 nan 8.250 nan 0.000 0.438 180 N N -0.628 118.071 118.700 -0.002 0.000 2.356 180 N HA 0.006 4.746 4.740 0.000 0.000 0.178 180 N C 1.312 176.809 175.510 -0.022 0.000 1.075 180 N CA 0.687 53.731 53.050 -0.009 0.000 0.889 180 N CB 0.792 39.273 38.487 -0.011 0.000 0.999 180 N HN 0.279 nan 8.380 nan 0.000 0.464 181 G N 0.055 108.836 108.800 -0.031 0.000 2.726 181 G HA2 0.025 3.985 3.960 0.000 0.000 0.221 181 G HA3 0.025 3.985 3.960 0.000 0.000 0.221 181 G C 1.026 175.845 174.900 -0.135 0.000 1.327 181 G CA -0.091 44.937 45.100 -0.120 0.000 0.884 181 G HN 0.054 nan 8.290 nan 0.000 0.581 182 F N 0.977 120.907 119.950 -0.034 0.000 2.171 182 F HA 0.123 4.650 4.527 0.000 0.000 0.300 182 F C 1.609 177.370 175.800 -0.065 0.000 1.090 182 F CA 1.272 59.256 58.000 -0.026 0.000 1.293 182 F CB -0.041 38.931 39.000 -0.046 0.000 1.013 182 F HN 0.041 nan 8.300 nan 0.000 0.486 183 K N -0.033 120.404 120.400 0.061 0.000 3.035 183 K HA -0.242 4.078 4.320 0.000 0.000 0.262 183 K C 0.957 177.334 176.600 -0.371 0.000 1.024 183 K CA 0.322 56.556 56.287 -0.089 0.000 0.748 183 K CB -2.104 30.380 32.500 -0.027 0.000 1.247 183 K HN 0.624 nan 8.250 nan 0.000 0.482 184 G N -0.321 108.336 108.800 -0.239 0.000 2.160 184 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 184 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 184 G C -0.201 174.494 174.900 -0.342 0.000 1.008 184 G CA 0.999 45.925 45.100 -0.290 0.000 0.724 184 G HN 0.712 nan 8.290 nan 0.000 0.514 185 H N -0.947 118.197 119.070 0.123 0.000 2.855 185 H HA 0.606 5.162 4.556 0.000 0.000 0.363 185 H C 0.447 175.888 175.328 0.189 0.000 1.185 185 H CA -1.010 55.108 56.048 0.118 0.000 1.174 185 H CB 0.826 30.648 29.762 0.100 0.000 1.857 185 H HN 0.304 nan 8.280 nan 0.000 0.565 186 Q N 0.188 120.165 119.800 0.295 0.000 2.492 186 Q HA 0.458 4.798 4.340 0.000 0.000 0.238 186 Q C 0.055 176.256 176.000 0.334 0.000 1.045 186 Q CA 0.150 56.110 55.803 0.261 0.000 0.934 186 Q CB 0.893 29.732 28.738 0.168 0.000 1.276 186 Q HN 0.873 nan 8.270 nan 0.000 0.521 187 G N -1.127 107.895 108.800 0.371 0.000 2.337 187 G HA2 0.323 4.283 3.960 0.000 0.000 0.298 187 G HA3 0.323 4.283 3.960 0.000 0.000 0.298 187 G C -1.878 173.211 174.900 0.315 0.000 1.335 187 G CA -0.862 44.393 45.100 0.259 0.000 0.875 187 G HN 0.427 nan 8.290 nan 0.000 0.579 188 V N 0.012 119.986 119.914 0.100 0.000 2.638 188 V HA 0.840 4.960 4.120 0.000 0.000 0.306 188 V C 0.323 176.398 176.094 -0.031 0.000 1.052 188 V CA -0.072 62.303 62.300 0.125 0.000 0.885 188 V CB 1.326 33.217 31.823 0.113 0.000 0.999 188 V HN 1.889 nan 8.190 nan 0.000 0.424 189 A N 3.068 125.916 122.820 0.046 0.000 2.374 189 A HA 0.794 5.115 4.320 0.000 0.000 0.317 189 A C -0.706 176.962 177.584 0.140 0.000 1.094 189 A CA -0.395 51.643 52.037 0.002 0.000 0.765 189 A CB 1.475 20.424 19.000 -0.085 0.000 1.268 189 A HN 0.830 nan 8.150 nan 0.000 0.438 190 c N 1.870 120.519 118.600 0.082 0.000 2.329 190 c HA 0.895 5.465 4.570 0.000 0.000 0.329 190 c C 0.582 174.735 174.090 0.105 0.000 1.275 190 c CA -0.085 56.292 56.329 0.080 0.000 1.726 190 c CB 0.351 42.882 42.510 0.035 0.000 2.291 190 c HN 1.072 nan 8.230 nan 0.000 0.514 191 S N 1.976 117.752 115.700 0.125 0.000 2.596 191 S HA 0.801 5.271 4.470 0.000 0.000 0.270 191 S C -1.164 173.502 174.600 0.110 0.000 1.155 191 S CA -0.569 57.718 58.200 0.144 0.000 0.827 191 S CB 1.755 65.123 63.200 0.281 0.000 1.130 191 S HN 0.593 nan 8.310 nan 0.000 0.467 192 T N 1.483 116.101 114.554 0.107 0.000 2.879 192 T HA 0.518 4.868 4.350 0.000 0.000 0.290 192 T C -0.706 174.065 174.700 0.118 0.000 0.993 192 T CA -0.500 61.655 62.100 0.092 0.000 0.975 192 T CB 1.423 70.322 68.868 0.052 0.000 0.981 192 T HN 0.659 nan 8.240 nan 0.000 0.439 193 V N 4.728 124.732 119.914 0.150 0.000 2.508 193 V HA 0.315 4.435 4.120 0.000 0.000 0.281 193 V C 0.311 176.466 176.094 0.103 0.000 1.041 193 V CA -0.094 62.289 62.300 0.139 0.000 1.016 193 V CB 0.466 32.392 31.823 0.172 0.000 0.984 193 V HN 0.695 nan 8.190 nan 0.000 0.478 194 K N 2.992 123.437 120.400 0.076 0.000 2.259 194 K HA 0.475 4.795 4.320 0.000 0.000 0.249 194 K C -1.013 175.615 176.600 0.047 0.000 0.942 194 K CA -0.831 55.490 56.287 0.057 0.000 0.816 194 K CB 2.090 34.616 32.500 0.045 0.000 1.155 194 K HN 0.583 nan 8.250 nan 0.000 0.428 195 D N 1.786 122.210 120.400 0.041 0.000 2.458 195 D HA 0.302 4.942 4.640 0.000 0.000 0.258 195 D C 0.596 176.911 176.300 0.026 0.000 1.134 195 D CA 0.505 54.524 54.000 0.032 0.000 0.915 195 D CB 0.448 41.267 40.800 0.032 0.000 1.028 195 D HN 0.745 nan 8.370 nan 0.000 0.508 196 G N 4.437 113.250 108.800 0.023 0.000 2.536 196 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 196 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 196 G C 0.967 175.878 174.900 0.020 0.000 1.152 196 G CA 0.100 45.211 45.100 0.019 0.000 0.970 196 G HN 0.501 nan 8.290 nan 0.000 0.549 197 N N 1.364 120.075 118.700 0.017 0.000 2.412 197 N HA 0.039 4.779 4.740 0.000 0.000 0.184 197 N C 0.946 176.468 175.510 0.019 0.000 1.101 197 N CA 0.653 53.713 53.050 0.017 0.000 0.881 197 N CB 0.215 38.710 38.487 0.013 0.000 0.969 197 N HN 0.567 nan 8.380 nan 0.000 0.459 198 K N 1.715 122.128 120.400 0.022 0.000 2.379 198 K HA 0.021 4.341 4.320 0.000 0.000 0.284 198 K C -0.854 175.765 176.600 0.031 0.000 1.044 198 K CA -0.149 56.153 56.287 0.025 0.000 0.974 198 K CB 0.508 33.024 32.500 0.027 0.000 0.962 198 K HN -0.106 nan 8.250 nan 0.000 0.474 199 D N 4.269 124.686 120.400 0.028 0.000 2.365 199 D HA 0.033 4.673 4.640 0.000 0.000 0.237 199 D C 0.730 177.055 176.300 0.041 0.000 1.190 199 D CA -0.049 53.970 54.000 0.031 0.000 0.867 199 D CB 1.576 42.386 40.800 0.016 0.000 1.050 199 D HN 0.219 nan 8.370 nan 0.000 0.491 200 V N 2.549 122.505 119.914 0.070 0.000 2.490 200 V HA 0.027 4.147 4.120 0.000 0.000 0.238 200 V C 0.060 176.249 176.094 0.159 0.000 1.056 200 V CA 0.633 62.998 62.300 0.108 0.000 1.075 200 V CB -0.012 31.881 31.823 0.118 0.000 0.746 200 V HN 0.456 nan 8.190 nan 0.000 0.479 201 Y N 0.679 120.989 120.300 0.016 0.000 2.457 201 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 201 Y C -0.393 175.513 175.900 0.009 0.000 0.994 201 Y CA -1.486 56.620 58.100 0.010 0.000 1.031 201 Y CB 1.914 40.382 38.460 0.013 0.000 1.246 201 Y HN 0.241 nan 8.280 nan 0.000 0.449 202 M N 5.724 125.116 119.600 -0.346 0.000 2.336 202 M HA 0.802 5.282 4.480 0.000 0.000 0.342 202 M C -1.951 174.266 176.300 -0.138 0.000 1.128 202 M CA -0.437 54.770 55.300 -0.156 0.000 1.016 202 M CB 1.946 34.453 32.600 -0.155 0.000 1.665 202 M HN 0.486 nan 8.290 nan 0.000 0.445 203 I N 2.194 122.736 120.570 -0.047 0.000 2.569 203 I HA 0.423 4.593 4.170 0.000 0.000 0.290 203 I C -0.873 175.143 176.117 -0.168 0.000 1.088 203 I CA -0.748 60.454 61.300 -0.163 0.000 1.047 203 I CB 2.376 40.156 38.000 -0.367 0.000 1.237 203 I HN 0.795 nan 8.210 nan 0.000 0.421 204 K N 6.080 126.390 120.400 -0.150 0.000 2.253 204 K HA 0.476 4.796 4.320 0.000 0.000 0.277 204 K C -1.505 175.073 176.600 -0.038 0.000 1.053 204 K CA -0.341 55.928 56.287 -0.030 0.000 0.892 204 K CB 0.589 33.093 32.500 0.007 0.000 1.102 204 K HN 0.348 nan 8.250 nan 0.000 0.469 205 F N 2.270 122.334 119.950 0.191 0.000 2.405 205 F HA 0.228 4.755 4.527 0.000 0.000 0.355 205 F C 0.608 176.616 175.800 0.346 0.000 1.121 205 F CA -0.244 57.925 58.000 0.281 0.000 1.112 205 F CB 1.874 41.097 39.000 0.373 0.000 1.126 205 F HN 0.352 nan 8.300 nan 0.000 0.481 206 S N 5.546 121.534 115.700 0.481 0.000 2.561 206 S HA 0.625 5.095 4.470 0.000 0.000 0.303 206 S C -1.348 173.453 174.600 0.336 0.000 1.110 206 S CA -0.652 57.778 58.200 0.384 0.000 1.034 206 S CB 0.779 64.133 63.200 0.256 0.000 1.010 206 S HN 0.672 nan 8.310 nan 0.000 0.482 207 L N 4.875 126.280 121.223 0.304 0.000 2.388 207 L HA 0.805 5.146 4.340 0.000 0.000 0.267 207 L C -0.482 176.493 176.870 0.174 0.000 0.995 207 L CA -0.165 54.763 54.840 0.147 0.000 0.864 207 L CB 0.835 42.849 42.059 -0.074 0.000 1.216 207 L HN 0.891 nan 8.230 nan 0.000 0.430 208 A N 2.566 125.480 122.820 0.157 0.000 2.530 208 A HA 0.689 5.009 4.320 0.000 0.000 0.288 208 A C 0.818 178.465 177.584 0.105 0.000 1.172 208 A CA 0.080 52.192 52.037 0.126 0.000 0.733 208 A CB 1.166 20.235 19.000 0.116 0.000 1.320 208 A HN 0.729 nan 8.150 nan 0.000 0.419 209 G N 0.211 109.060 108.800 0.081 0.000 2.476 209 G HA2 0.199 4.159 3.960 0.000 0.000 0.218 209 G HA3 0.199 4.159 3.960 0.000 0.000 0.218 209 G C 0.977 175.921 174.900 0.073 0.000 1.164 209 G CA 1.087 46.227 45.100 0.066 0.000 0.768 209 G HN 1.507 nan 8.290 nan 0.000 0.560 210 G N -0.096 108.748 108.800 0.074 0.000 2.380 210 G HA2 0.334 4.295 3.960 0.000 0.000 0.242 210 G HA3 0.334 4.295 3.960 0.000 0.000 0.242 210 G C 1.158 176.140 174.900 0.136 0.000 1.298 210 G CA 0.645 45.791 45.100 0.078 0.000 0.878 210 G HN 0.601 nan 8.290 nan 0.000 0.542 211 S N 1.316 117.100 115.700 0.141 0.000 2.527 211 S HA 0.014 4.484 4.470 0.000 0.000 0.222 211 S C 0.747 175.558 174.600 0.352 0.000 0.985 211 S CA -0.210 58.122 58.200 0.221 0.000 0.921 211 S CB -0.184 63.103 63.200 0.144 0.000 0.772 211 S HN 0.633 nan 8.310 nan 0.000 0.529 212 N N 2.015 120.823 118.700 0.180 0.000 2.483 212 N HA 0.148 4.888 4.740 0.000 0.000 0.269 212 N C -1.024 174.299 175.510 -0.313 0.000 1.209 212 N CA -0.517 52.557 53.050 0.040 0.000 0.969 212 N CB 0.376 38.847 38.487 -0.026 0.000 1.173 212 N HN 0.155 nan 8.380 nan 0.000 0.475 213 D N 1.491 121.457 120.400 -0.723 0.000 2.434 213 D HA 0.017 4.657 4.640 0.000 0.000 0.252 213 D C -1.231 174.643 176.300 -0.710 0.000 1.185 213 D CA -1.536 51.610 54.000 -1.423 0.000 0.886 213 D CB 0.812 40.894 40.800 -1.196 0.000 1.148 213 D HN 0.370 nan 8.370 nan 0.000 0.483 214 P HA 0.039 nan 4.420 nan 0.000 0.223 214 P C 0.942 178.110 177.300 -0.221 0.000 1.151 214 P CA 0.833 63.759 63.100 -0.290 0.000 0.787 214 P CB 0.011 31.608 31.700 -0.172 0.000 0.788 215 G N 0.193 108.834 108.800 -0.266 0.000 2.582 215 G HA2 0.015 3.975 3.960 0.000 0.000 0.288 215 G HA3 0.015 3.975 3.960 0.000 0.000 0.288 215 G C 0.490 175.330 174.900 -0.101 0.000 1.247 215 G CA 0.450 45.447 45.100 -0.171 0.000 0.972 215 G HN 0.751 nan 8.290 nan 0.000 0.557 216 G N -2.342 106.413 108.800 -0.076 0.000 2.642 216 G HA2 0.247 4.207 3.960 0.000 0.000 0.231 216 G HA3 0.247 4.207 3.960 0.000 0.000 0.231 216 G C 0.211 175.085 174.900 -0.044 0.000 1.338 216 G CA 0.692 45.761 45.100 -0.052 0.000 0.883 216 G HN 2.148 nan 8.290 nan 0.000 0.570 217 S N 1.820 117.499 115.700 -0.036 0.000 2.638 217 S HA 0.787 5.257 4.470 0.000 0.000 0.298 217 S C -2.246 172.331 174.600 -0.037 0.000 1.111 217 S CA -0.601 57.576 58.200 -0.037 0.000 1.027 217 S CB 1.947 65.127 63.200 -0.035 0.000 1.064 217 S HN 0.693 nan 8.310 nan 0.000 0.525 218 P HA 0.396 nan 4.420 nan 0.000 0.274 218 P C -0.781 176.491 177.300 -0.047 0.000 1.246 218 P CA -0.536 62.528 63.100 -0.059 0.000 0.795 218 P CB 0.234 31.874 31.700 -0.100 0.000 1.006 219 c N -1.503 117.075 118.600 -0.036 0.000 3.154 219 c HA 0.938 5.508 4.570 0.000 0.000 0.312 219 c C -0.197 173.883 174.090 -0.015 0.000 1.349 219 c CA -0.547 55.770 56.329 -0.020 0.000 1.518 219 c CB 1.258 43.766 42.510 -0.004 0.000 1.934 219 c HN 0.699 nan 8.230 nan 0.000 0.462 220 S N -0.706 114.990 115.700 -0.007 0.000 2.732 220 S HA 0.792 5.262 4.470 0.000 0.000 0.293 220 S C -1.639 172.970 174.600 0.015 0.000 1.159 220 S CA -0.201 58.001 58.200 0.003 0.000 0.847 220 S CB 1.849 65.039 63.200 -0.017 0.000 1.169 220 S HN 0.962 nan 8.310 nan 0.000 0.501 221 D N 0.608 121.022 120.400 0.023 0.000 2.714 221 D HA 0.338 4.978 4.640 0.000 0.000 0.264 221 D C -1.074 175.240 176.300 0.023 0.000 1.231 221 D CA -0.191 53.823 54.000 0.023 0.000 0.802 221 D CB 0.305 41.124 40.800 0.032 0.000 1.319 221 D HN 0.405 nan 8.370 nan 0.000 0.528 222 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 0.013 0.000 0.000 222 D CB 0.000 40.803 40.800 0.004 0.000 0.000 222 D HN 0.000 nan 8.370 nan 0.000 0.000