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 1kca_1_D DATA FIRST_RESID 136 DATA SEQUENCE ASDSAFWLEV EGNSMTAPTG SKPSFPDGML ILVDPEQAVE PGDFCIARLG DATA SEQUENCE GDEFTFKKLI RDSGQVFLQP LNPQYPMIPc NEScSVVGKV IASQWPEETF DATA SEQUENCE G 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.550 177.584 -0.056 0.000 1.274 136 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 136 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 137 S N 1.009 116.675 115.700 -0.057 0.000 2.603 137 S HA 0.353 4.822 4.470 -0.002 0.000 0.268 137 S C 0.195 174.784 174.600 -0.018 0.000 1.317 137 S CA 0.225 58.407 58.200 -0.031 0.000 1.012 137 S CB 0.708 63.893 63.200 -0.026 0.000 0.926 137 S HN 0.529 nan 8.310 nan 0.000 0.539 138 D N 1.416 121.815 120.400 -0.001 0.000 2.403 138 D HA 0.034 4.673 4.640 -0.002 0.000 0.227 138 D C 1.002 177.321 176.300 0.031 0.000 0.995 138 D CA 0.711 54.720 54.000 0.015 0.000 0.928 138 D CB -0.192 40.617 40.800 0.016 0.000 0.887 138 D HN 0.494 nan 8.370 nan 0.000 0.529 139 S N -0.434 115.286 115.700 0.032 0.000 2.540 139 S HA 0.267 4.736 4.470 -0.002 0.000 0.218 139 S C 0.698 175.376 174.600 0.131 0.000 0.977 139 S CA -0.419 57.823 58.200 0.070 0.000 0.918 139 S CB 0.528 63.761 63.200 0.056 0.000 0.806 139 S HN 0.268 nan 8.310 nan 0.000 0.496 140 A N 2.079 124.926 122.820 0.044 0.000 2.401 140 A HA 0.614 4.933 4.320 -0.002 0.000 0.259 140 A C -0.174 177.432 177.584 0.036 0.000 1.103 140 A CA -0.323 51.688 52.037 -0.044 0.000 0.789 140 A CB -0.187 18.692 19.000 -0.202 0.000 1.035 140 A HN 0.401 nan 8.150 nan 0.000 0.491 141 F N -0.900 118.959 119.950 -0.152 0.000 2.631 141 F HA 0.829 5.355 4.527 -0.002 0.000 0.328 141 F C -1.071 174.634 175.800 -0.160 0.000 1.067 141 F CA -2.245 55.706 58.000 -0.082 0.000 0.969 141 F CB 0.841 39.843 39.000 0.003 0.000 1.332 141 F HN 0.501 nan 8.300 nan 0.000 0.490 142 W N 2.290 123.629 121.300 0.064 0.000 2.469 142 W HA 0.734 5.393 4.660 -0.001 0.000 0.320 142 W C -1.002 175.535 176.519 0.031 0.000 1.086 142 W CA -0.492 56.817 57.345 -0.060 0.000 1.211 142 W CB 1.617 31.060 29.460 -0.027 0.000 1.298 142 W HN 0.331 nan 8.180 nan 0.000 0.525 143 L N 1.970 123.296 121.223 0.171 0.000 2.303 143 L HA 0.493 4.832 4.340 -0.002 0.000 0.266 143 L C -0.168 176.739 176.870 0.062 0.000 1.011 143 L CA -1.224 53.691 54.840 0.125 0.000 0.818 143 L CB 2.115 44.189 42.059 0.026 0.000 1.326 143 L HN 0.332 nan 8.230 nan 0.000 0.435 144 E N 1.008 121.238 120.200 0.049 0.000 2.145 144 E HA 0.300 4.649 4.350 -0.002 0.000 0.270 144 E C -1.218 175.389 176.600 0.011 0.000 0.906 144 E CA -0.752 55.660 56.400 0.020 0.000 0.761 144 E CB 2.025 31.748 29.700 0.040 0.000 1.116 144 E HN 0.288 nan 8.360 nan 0.000 0.408 145 V N 4.486 124.393 119.914 -0.011 0.000 2.557 145 V HA -0.045 4.074 4.120 -0.002 0.000 0.301 145 V C 0.054 176.198 176.094 0.084 0.000 1.026 145 V CA 0.795 63.128 62.300 0.056 0.000 1.137 145 V CB 0.249 32.141 31.823 0.116 0.000 0.917 145 V HN 0.688 nan 8.190 nan 0.000 0.484 146 E N 3.640 123.902 120.200 0.102 0.000 2.402 146 E HA 0.637 4.986 4.350 -0.002 0.000 0.244 146 E C 0.297 176.956 176.600 0.099 0.000 0.945 146 E CA 0.010 56.466 56.400 0.094 0.000 0.774 146 E CB 1.651 31.400 29.700 0.083 0.000 1.296 146 E HN 1.025 nan 8.360 nan 0.000 0.414 147 G N 1.852 110.707 108.800 0.091 0.000 2.362 147 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.288 147 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.288 147 G C -0.610 174.313 174.900 0.038 0.000 1.305 147 G CA -0.793 44.353 45.100 0.077 0.000 0.910 147 G HN 0.453 nan 8.290 nan 0.000 0.518 148 N N -0.534 118.150 118.700 -0.026 0.000 2.181 148 N HA 0.120 4.859 4.740 -0.002 0.000 0.207 148 N C 2.272 177.536 175.510 -0.410 0.000 1.182 148 N CA 0.638 53.645 53.050 -0.073 0.000 0.893 148 N CB 0.786 39.358 38.487 0.141 0.000 1.032 148 N HN 0.586 nan 8.380 nan 0.000 0.513 149 S N 0.852 116.010 115.700 -0.903 0.000 2.392 149 S HA -0.173 4.296 4.470 -0.002 0.000 0.232 149 S C 1.438 175.731 174.600 -0.511 0.000 1.041 149 S CA 1.083 58.595 58.200 -1.148 0.000 1.026 149 S CB -0.164 62.567 63.200 -0.782 0.000 0.845 149 S HN 0.176 nan 8.310 nan 0.000 0.465 150 M N 2.066 121.451 119.600 -0.359 0.000 2.549 150 M HA 0.292 4.771 4.480 -0.002 0.000 0.273 150 M C -0.401 175.778 176.300 -0.202 0.000 1.213 150 M CA 0.266 55.371 55.300 -0.325 0.000 0.976 150 M CB -0.343 31.912 32.600 -0.575 0.000 1.457 150 M HN 0.142 nan 8.290 nan 0.000 0.485 151 T N 1.352 115.812 114.554 -0.157 0.000 2.738 151 T HA 0.584 4.933 4.350 -0.002 0.000 0.298 151 T C 0.379 175.024 174.700 -0.091 0.000 0.962 151 T CA -0.373 61.668 62.100 -0.098 0.000 0.972 151 T CB 1.209 70.061 68.868 -0.028 0.000 0.928 151 T HN 0.361 nan 8.240 nan 0.000 0.474 152 A N 5.728 128.474 122.820 -0.123 0.000 2.371 152 A HA 0.597 4.916 4.320 -0.002 0.000 0.257 152 A C -2.195 175.361 177.584 -0.047 0.000 1.089 152 A CA -1.431 50.550 52.037 -0.092 0.000 0.794 152 A CB -0.220 18.701 19.000 -0.132 0.000 1.029 152 A HN 0.478 nan 8.150 nan 0.000 0.488 153 P HA 0.162 nan 4.420 nan 0.000 0.269 153 P C -0.119 177.173 177.300 -0.014 0.000 1.215 153 P CA 0.102 63.197 63.100 -0.009 0.000 0.780 153 P CB 0.230 31.928 31.700 -0.003 0.000 0.898 154 T N 1.523 116.074 114.554 -0.006 0.000 2.905 154 T HA 0.306 4.655 4.350 -0.002 0.000 0.299 154 T C 1.420 176.115 174.700 -0.008 0.000 1.024 154 T CA 1.000 63.096 62.100 -0.006 0.000 1.151 154 T CB -0.261 68.606 68.868 -0.000 0.000 0.987 154 T HN 0.836 nan 8.240 nan 0.000 0.535 155 G N 2.754 111.547 108.800 -0.010 0.000 2.313 155 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.215 155 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.215 155 G C 0.356 175.248 174.900 -0.014 0.000 1.023 155 G CA -0.089 45.005 45.100 -0.009 0.000 0.626 155 G HN 1.176 nan 8.290 nan 0.000 0.503 156 S N 0.523 116.210 115.700 -0.022 0.000 2.616 156 S HA 0.742 5.211 4.470 -0.002 0.000 0.277 156 S C -0.282 174.288 174.600 -0.050 0.000 1.234 156 S CA 0.482 58.666 58.200 -0.027 0.000 1.028 156 S CB 2.091 65.276 63.200 -0.025 0.000 0.988 156 S HN 1.365 nan 8.310 nan 0.000 0.522 157 K N -0.131 120.242 120.400 -0.045 0.000 2.556 157 K HA 0.670 4.989 4.320 -0.002 0.000 0.274 157 K C -3.030 173.546 176.600 -0.039 0.000 0.966 157 K CA -1.565 54.674 56.287 -0.079 0.000 0.865 157 K CB 0.382 32.846 32.500 -0.059 0.000 1.444 157 K HN 0.505 nan 8.250 nan 0.000 0.433 158 P HA 0.255 nan 4.420 nan 0.000 0.297 158 P C -0.881 176.077 177.300 -0.571 0.000 1.303 158 P CA -0.587 62.314 63.100 -0.332 0.000 0.753 158 P CB 0.997 32.462 31.700 -0.393 0.000 1.281 159 S N -1.521 113.678 115.700 -0.835 0.000 2.546 159 S HA 0.597 5.066 4.470 -0.002 0.000 0.272 159 S C -1.699 172.329 174.600 -0.952 0.000 1.140 159 S CA -0.637 57.114 58.200 -0.749 0.000 0.920 159 S CB 0.227 63.240 63.200 -0.312 0.000 1.083 159 S HN 0.287 nan 8.310 nan 0.000 0.476 160 F N 3.870 123.724 119.950 -0.161 0.000 2.564 160 F HA 0.378 4.904 4.527 -0.002 0.000 0.361 160 F C -2.398 173.356 175.800 -0.075 0.000 1.161 160 F CA -1.823 56.104 58.000 -0.121 0.000 1.198 160 F CB 1.224 40.217 39.000 -0.011 0.000 1.424 160 F HN 0.290 nan 8.300 nan 0.000 0.517 161 P HA -0.015 nan 4.420 nan 0.000 0.269 161 P C -0.315 177.057 177.300 0.120 0.000 1.215 161 P CA -0.224 62.947 63.100 0.119 0.000 0.780 161 P CB 0.705 32.567 31.700 0.270 0.000 0.898 162 D N 0.879 121.365 120.400 0.144 0.000 2.533 162 D HA 0.219 4.858 4.640 -0.002 0.000 0.236 162 D C 1.351 177.773 176.300 0.202 0.000 1.137 162 D CA 1.896 55.980 54.000 0.139 0.000 0.867 162 D CB -0.293 40.584 40.800 0.128 0.000 1.170 162 D HN 0.648 nan 8.370 nan 0.000 0.474 163 G N 2.754 111.639 108.800 0.141 0.000 2.238 163 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 163 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 163 G C 0.484 175.410 174.900 0.043 0.000 0.996 163 G CA 0.107 45.340 45.100 0.221 0.000 0.632 163 G HN 0.525 nan 8.290 nan 0.000 0.503 164 M N 0.659 120.066 119.600 -0.323 0.000 2.247 164 M HA 0.548 5.027 4.480 -0.002 0.000 0.326 164 M C -0.119 176.047 176.300 -0.222 0.000 1.134 164 M CA -0.371 54.567 55.300 -0.603 0.000 1.136 164 M CB 0.941 33.111 32.600 -0.716 0.000 1.454 164 M HN 0.021 nan 8.290 nan 0.000 0.467 165 L N 3.283 124.399 121.223 -0.179 0.000 2.295 165 L HA 0.565 4.904 4.340 -0.002 0.000 0.285 165 L C -0.328 176.626 176.870 0.141 0.000 1.035 165 L CA -0.307 54.530 54.840 -0.006 0.000 0.806 165 L CB 1.065 43.050 42.059 -0.123 0.000 1.214 165 L HN 0.507 nan 8.230 nan 0.000 0.426 166 I N 1.259 121.877 120.570 0.080 0.000 2.436 166 I HA 0.467 4.636 4.170 -0.002 0.000 0.289 166 I C -0.741 175.159 176.117 -0.362 0.000 1.010 166 I CA -1.108 60.071 61.300 -0.202 0.000 1.098 166 I CB 1.921 39.524 38.000 -0.662 0.000 1.266 166 I HN 0.301 nan 8.210 nan 0.000 0.434 167 L N 7.616 128.348 121.223 -0.820 0.000 2.315 167 L HA 0.406 4.745 4.340 -0.002 0.000 0.283 167 L C -0.485 175.885 176.870 -0.833 0.000 1.089 167 L CA 0.115 54.198 54.840 -1.261 0.000 0.833 167 L CB 1.082 42.167 42.059 -1.623 0.000 1.170 167 L HN 0.530 nan 8.230 nan 0.000 0.442 168 V N 4.967 124.332 119.914 -0.915 0.000 2.347 168 V HA 0.347 4.466 4.120 -0.002 0.000 0.280 168 V C -0.374 175.293 176.094 -0.712 0.000 1.021 168 V CA -0.690 61.093 62.300 -0.862 0.000 0.847 168 V CB 1.336 32.448 31.823 -1.185 0.000 0.990 168 V HN 0.651 nan 8.190 nan 0.000 0.444 169 D N 6.994 127.147 120.400 -0.412 0.000 2.441 169 D HA 0.387 5.026 4.640 -0.002 0.000 0.231 169 D C -1.933 174.284 176.300 -0.139 0.000 1.073 169 D CA -2.016 51.843 54.000 -0.235 0.000 0.850 169 D CB 2.579 43.263 40.800 -0.193 0.000 1.062 169 D HN 0.209 nan 8.370 nan 0.000 0.524 170 P HA 0.014 nan 4.420 nan 0.000 0.226 170 P C 0.797 178.086 177.300 -0.018 0.000 1.153 170 P CA 0.641 63.739 63.100 -0.004 0.000 0.777 170 P CB 0.577 32.330 31.700 0.089 0.000 0.794 171 E N -0.792 119.393 120.200 -0.025 0.000 2.230 171 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 171 E C 0.635 177.213 176.600 -0.038 0.000 0.987 171 E CA 0.285 56.670 56.400 -0.025 0.000 0.841 171 E CB 0.066 29.754 29.700 -0.020 0.000 0.783 171 E HN 0.444 nan 8.360 nan 0.000 0.481 172 Q N 0.362 120.129 119.800 -0.055 0.000 2.259 172 Q HA 0.432 4.771 4.340 -0.002 0.000 0.249 172 Q C -0.619 175.348 176.000 -0.055 0.000 0.914 172 Q CA -0.597 55.172 55.803 -0.056 0.000 0.904 172 Q CB 1.702 30.397 28.738 -0.071 0.000 1.213 172 Q HN 0.051 nan 8.270 nan 0.000 0.428 173 A N 1.922 124.714 122.820 -0.046 0.000 2.322 173 A HA 0.397 4.716 4.320 -0.002 0.000 0.269 173 A C -0.308 177.246 177.584 -0.050 0.000 1.094 173 A CA -0.540 51.470 52.037 -0.044 0.000 0.807 173 A CB 0.724 19.702 19.000 -0.036 0.000 1.047 173 A HN 0.520 nan 8.150 nan 0.000 0.487 174 V N 3.525 123.409 119.914 -0.049 0.000 2.318 174 V HA 0.208 4.327 4.120 -0.002 0.000 0.271 174 V C -0.074 175.990 176.094 -0.050 0.000 1.030 174 V CA -0.451 61.818 62.300 -0.052 0.000 0.844 174 V CB 0.554 32.348 31.823 -0.048 0.000 1.015 174 V HN 0.892 nan 8.190 nan 0.000 0.460 175 E N 5.765 125.932 120.200 -0.055 0.000 2.318 175 E HA 0.360 4.709 4.350 -0.002 0.000 0.265 175 E C -2.479 174.083 176.600 -0.063 0.000 1.069 175 E CA -2.407 53.962 56.400 -0.052 0.000 0.893 175 E CB 0.904 30.574 29.700 -0.050 0.000 1.076 175 E HN 0.336 nan 8.360 nan 0.000 0.414 176 P HA 0.035 nan 4.420 nan 0.000 0.264 176 P C 0.601 177.850 177.300 -0.085 0.000 1.193 176 P CA 1.087 64.155 63.100 -0.054 0.000 0.763 176 P CB 0.400 32.081 31.700 -0.030 0.000 0.810 177 G N 1.997 110.721 108.800 -0.125 0.000 2.238 177 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 177 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 177 G C 0.051 174.734 174.900 -0.362 0.000 0.996 177 G CA -0.394 44.588 45.100 -0.198 0.000 0.632 177 G HN 0.481 nan 8.290 nan 0.000 0.503 178 D N 0.012 120.240 120.400 -0.286 0.000 2.354 178 D HA 0.561 5.200 4.640 -0.002 0.000 0.247 178 D C 0.098 176.162 176.300 -0.394 0.000 1.138 178 D CA 0.138 53.943 54.000 -0.324 0.000 0.958 178 D CB 0.538 41.254 40.800 -0.139 0.000 1.144 178 D HN 0.139 nan 8.370 nan 0.000 0.458 179 F N 0.342 120.314 119.950 0.036 0.000 2.421 179 F HA 0.357 4.883 4.527 -0.001 0.000 0.337 179 F C 0.833 176.663 175.800 0.050 0.000 1.105 179 F CA -0.587 57.459 58.000 0.076 0.000 1.049 179 F CB 1.041 40.118 39.000 0.127 0.000 1.139 179 F HN 0.356 nan 8.300 nan 0.000 0.479 180 C N 2.749 122.217 119.300 0.280 0.000 3.340 180 C HA 0.771 5.230 4.460 -0.002 0.000 0.333 180 C C -1.382 173.690 174.990 0.136 0.000 1.464 180 C CA -1.004 58.081 59.018 0.112 0.000 1.337 180 C CB 1.473 29.229 27.740 0.026 0.000 1.740 180 C HN 0.618 nan 8.230 nan 0.000 0.450 181 I N 1.814 122.359 120.570 -0.042 0.000 2.509 181 I HA 0.744 4.913 4.170 -0.002 0.000 0.293 181 I C 0.332 176.346 176.117 -0.171 0.000 1.020 181 I CA -0.196 61.038 61.300 -0.110 0.000 1.088 181 I CB 1.299 39.139 38.000 -0.266 0.000 1.267 181 I HN 1.231 nan 8.210 nan 0.000 0.430 182 A N 6.318 129.046 122.820 -0.155 0.000 2.515 182 A HA 0.690 5.009 4.320 -0.002 0.000 0.298 182 A C -0.559 176.951 177.584 -0.124 0.000 1.059 182 A CA -0.780 51.173 52.037 -0.140 0.000 0.698 182 A CB 1.906 20.884 19.000 -0.038 0.000 1.289 182 A HN 0.716 nan 8.150 nan 0.000 0.404 183 R N 2.310 122.753 120.500 -0.095 0.000 2.308 183 R HA 0.642 4.981 4.340 -0.002 0.000 0.305 183 R C -0.942 175.404 176.300 0.077 0.000 1.053 183 R CA -0.261 55.878 56.100 0.066 0.000 0.957 183 R CB 0.300 30.666 30.300 0.110 0.000 1.022 183 R HN 0.731 nan 8.270 nan 0.000 0.461 184 L N 2.704 123.995 121.223 0.112 0.000 2.558 184 L HA 0.485 4.824 4.340 -0.002 0.000 0.260 184 L C 1.924 178.840 176.870 0.076 0.000 1.130 184 L CA -0.722 54.166 54.840 0.080 0.000 1.049 184 L CB 0.085 42.195 42.059 0.085 0.000 1.758 184 L HN 0.869 nan 8.230 nan 0.000 0.555 185 G N 0.176 109.012 108.800 0.060 0.000 2.935 185 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.222 185 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.222 185 G C 1.075 176.007 174.900 0.052 0.000 1.258 185 G CA 0.890 46.020 45.100 0.050 0.000 0.772 185 G HN 0.852 nan 8.290 nan 0.000 0.765 186 G N -0.571 108.260 108.800 0.051 0.000 3.079 186 G HA2 0.257 4.216 3.960 -0.002 0.000 0.205 186 G HA3 0.257 4.216 3.960 -0.002 0.000 0.205 186 G C 0.511 175.443 174.900 0.054 0.000 1.203 186 G CA 1.083 46.210 45.100 0.044 0.000 0.929 186 G HN 0.660 nan 8.290 nan 0.000 0.498 187 D N -0.770 119.678 120.400 0.080 0.000 3.028 187 D HA -0.149 4.490 4.640 -0.002 0.000 0.207 187 D C 0.652 177.050 176.300 0.163 0.000 1.100 187 D CA 1.326 55.397 54.000 0.118 0.000 0.995 187 D CB -1.036 39.809 40.800 0.074 0.000 1.108 187 D HN 0.832 nan 8.370 nan 0.000 0.421 188 E N 0.584 120.868 120.200 0.141 0.000 2.344 188 E HA 0.326 4.675 4.350 -0.002 0.000 0.270 188 E C 0.110 176.909 176.600 0.333 0.000 1.021 188 E CA -0.250 56.246 56.400 0.161 0.000 0.887 188 E CB 0.509 30.273 29.700 0.107 0.000 0.997 188 E HN 0.128 nan 8.360 nan 0.000 0.429 189 F N 1.586 121.568 119.950 0.054 0.000 2.444 189 F HA 0.202 4.728 4.527 -0.002 0.000 0.331 189 F C 1.015 176.865 175.800 0.082 0.000 1.167 189 F CA 0.024 58.064 58.000 0.067 0.000 1.262 189 F CB 1.617 40.659 39.000 0.070 0.000 1.196 189 F HN 0.465 nan 8.300 nan 0.000 0.583 190 T N 3.416 118.104 114.554 0.223 0.000 3.041 190 T HA 0.249 4.598 4.350 -0.002 0.000 0.321 190 T C -1.569 173.257 174.700 0.209 0.000 1.184 190 T CA -0.546 61.669 62.100 0.192 0.000 1.050 190 T CB 0.725 69.681 68.868 0.146 0.000 1.159 190 T HN 0.461 nan 8.240 nan 0.000 0.469 191 F N 6.149 126.114 119.950 0.025 0.000 2.361 191 F HA 0.660 5.186 4.527 -0.002 0.000 0.364 191 F C -0.074 175.738 175.800 0.019 0.000 1.120 191 F CA -0.576 57.419 58.000 -0.008 0.000 1.102 191 F CB 0.170 39.150 39.000 -0.033 0.000 1.183 191 F HN 0.319 nan 8.300 nan 0.000 0.476 192 K N 4.643 125.148 120.400 0.174 0.000 2.507 192 K HA 0.277 4.596 4.320 -0.002 0.000 0.284 192 K C -1.623 175.064 176.600 0.144 0.000 1.038 192 K CA -1.131 55.166 56.287 0.016 0.000 0.903 192 K CB 2.143 34.676 32.500 0.055 0.000 1.531 192 K HN 0.515 nan 8.250 nan 0.000 0.430 193 K N 1.549 122.031 120.400 0.136 0.000 2.185 193 K HA 0.338 4.657 4.320 -0.002 0.000 0.269 193 K C -0.805 175.815 176.600 0.033 0.000 0.987 193 K CA -0.586 55.767 56.287 0.111 0.000 0.865 193 K CB 0.948 33.513 32.500 0.108 0.000 1.090 193 K HN 0.498 nan 8.250 nan 0.000 0.450 194 L N 7.231 128.441 121.223 -0.021 0.000 2.265 194 L HA 0.427 4.766 4.340 -0.002 0.000 0.288 194 L C -0.641 176.222 176.870 -0.013 0.000 1.058 194 L CA -0.160 54.679 54.840 -0.002 0.000 0.809 194 L CB 0.469 42.516 42.059 -0.020 0.000 1.179 194 L HN 0.659 nan 8.230 nan 0.000 0.429 195 I N 1.848 122.448 120.570 0.050 0.000 3.145 195 I HA 0.675 4.844 4.170 -0.002 0.000 0.313 195 I C -1.021 175.168 176.117 0.119 0.000 1.122 195 I CA -1.067 60.268 61.300 0.059 0.000 0.987 195 I CB 2.076 40.114 38.000 0.063 0.000 1.236 195 I HN 0.636 nan 8.210 nan 0.000 0.453 196 R N 1.557 122.117 120.500 0.101 0.000 2.575 196 R HA 0.541 4.880 4.340 -0.002 0.000 0.293 196 R C -2.084 174.297 176.300 0.136 0.000 0.983 196 R CA -0.413 55.757 56.100 0.117 0.000 0.887 196 R CB 1.921 32.246 30.300 0.042 0.000 1.184 196 R HN 0.949 nan 8.270 nan 0.000 0.445 197 D N 0.476 121.000 120.400 0.208 0.000 2.990 197 D HA 0.203 4.842 4.640 -0.002 0.000 0.227 197 D C -0.849 175.547 176.300 0.159 0.000 1.249 197 D CA -0.181 53.915 54.000 0.160 0.000 0.891 197 D CB 1.649 42.529 40.800 0.134 0.000 1.647 197 D HN 0.506 nan 8.370 nan 0.000 0.530 198 S N 2.350 118.103 115.700 0.088 0.000 3.581 198 S HA -0.115 4.354 4.470 -0.002 0.000 0.354 198 S C 1.223 175.857 174.600 0.057 0.000 1.059 198 S CA 1.145 59.386 58.200 0.068 0.000 1.060 198 S CB -1.571 61.676 63.200 0.079 0.000 0.908 198 S HN 1.392 nan 8.310 nan 0.000 0.475 199 G N -0.537 108.289 108.800 0.043 0.000 2.179 199 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.257 199 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.257 199 G C -0.346 174.548 174.900 -0.010 0.000 1.010 199 G CA 0.872 45.980 45.100 0.014 0.000 0.736 199 G HN 0.933 nan 8.290 nan 0.000 0.513 200 Q N -0.538 119.262 119.800 0.001 0.000 2.377 200 Q HA 0.721 5.060 4.340 -0.002 0.000 0.271 200 Q C -0.492 175.376 176.000 -0.221 0.000 1.077 200 Q CA -0.863 54.856 55.803 -0.140 0.000 0.820 200 Q CB 2.287 30.932 28.738 -0.155 0.000 1.347 200 Q HN 0.402 nan 8.270 nan 0.000 0.444 201 V N 4.330 124.009 119.914 -0.393 0.000 2.532 201 V HA 0.637 4.756 4.120 -0.002 0.000 0.295 201 V C -0.830 174.928 176.094 -0.561 0.000 1.041 201 V CA -0.294 61.831 62.300 -0.291 0.000 0.926 201 V CB 0.893 32.620 31.823 -0.161 0.000 0.992 201 V HN 0.729 nan 8.190 nan 0.000 0.457 202 F N 3.513 123.460 119.950 -0.005 0.000 2.599 202 F HA 0.600 5.126 4.527 -0.002 0.000 0.311 202 F C -0.331 175.470 175.800 0.002 0.000 1.076 202 F CA -0.748 57.253 58.000 0.002 0.000 0.937 202 F CB 1.871 40.874 39.000 0.004 0.000 1.282 202 F HN 0.145 nan 8.300 nan 0.000 0.460 203 L N 2.750 124.105 121.223 0.220 0.000 2.262 203 L HA 0.436 4.775 4.340 -0.002 0.000 0.288 203 L C -0.517 176.436 176.870 0.137 0.000 1.035 203 L CA -0.354 54.566 54.840 0.134 0.000 0.820 203 L CB 1.344 43.462 42.059 0.100 0.000 1.204 203 L HN 0.585 nan 8.230 nan 0.000 0.424 204 Q N 6.549 126.409 119.800 0.100 0.000 2.322 204 Q HA 0.477 4.816 4.340 -0.002 0.000 0.265 204 Q C -2.533 173.490 176.000 0.039 0.000 0.985 204 Q CA -1.828 54.013 55.803 0.063 0.000 0.849 204 Q CB 2.514 31.275 28.738 0.038 0.000 1.274 204 Q HN 0.249 nan 8.270 nan 0.000 0.449 205 P HA 0.099 nan 4.420 nan 0.000 0.282 205 P C 0.260 177.543 177.300 -0.027 0.000 1.249 205 P CA -0.184 62.894 63.100 -0.037 0.000 0.806 205 P CB 1.119 32.798 31.700 -0.035 0.000 0.984 206 L N 0.560 121.739 121.223 -0.074 0.000 2.551 206 L HA 0.011 4.350 4.340 -0.002 0.000 0.228 206 L C 1.271 178.111 176.870 -0.050 0.000 1.153 206 L CA 0.755 55.563 54.840 -0.053 0.000 0.851 206 L CB -0.569 41.420 42.059 -0.117 0.000 0.959 206 L HN 0.470 nan 8.230 nan 0.000 0.451 207 N N 0.414 119.086 118.700 -0.045 0.000 2.501 207 N HA 0.160 4.899 4.740 -0.002 0.000 0.245 207 N C -1.961 173.615 175.510 0.111 0.000 0.974 207 N CA -1.790 51.275 53.050 0.026 0.000 0.941 207 N CB 1.869 40.365 38.487 0.015 0.000 1.122 207 N HN -0.221 nan 8.380 nan 0.000 0.507 208 P HA -0.209 nan 4.420 nan 0.000 0.218 208 P C 1.010 178.362 177.300 0.085 0.000 1.152 208 P CA 1.490 64.627 63.100 0.062 0.000 0.857 208 P CB 0.362 32.082 31.700 0.034 0.000 0.787 209 Q N -2.423 117.448 119.800 0.118 0.000 2.226 209 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 209 Q C 0.183 176.192 176.000 0.016 0.000 0.975 209 Q CA 0.897 56.730 55.803 0.050 0.000 0.866 209 Q CB -0.293 28.452 28.738 0.011 0.000 0.915 209 Q HN 0.388 nan 8.270 nan 0.000 0.440 210 Y N 1.424 121.725 120.300 0.001 0.000 2.299 210 Y HA 0.161 4.710 4.550 -0.002 0.000 0.326 210 Y C -1.592 174.311 175.900 0.005 0.000 1.164 210 Y CA -2.810 55.294 58.100 0.007 0.000 1.234 210 Y CB 0.063 38.530 38.460 0.011 0.000 1.219 210 Y HN 0.070 nan 8.280 nan 0.000 0.497 211 P HA 0.069 nan 4.420 nan 0.000 0.273 211 P C -0.725 176.632 177.300 0.096 0.000 1.250 211 P CA -0.350 62.798 63.100 0.080 0.000 0.793 211 P CB 1.088 32.823 31.700 0.058 0.000 1.011 212 M N 1.232 120.868 119.600 0.060 0.000 2.478 212 M HA 0.524 5.003 4.480 -0.002 0.000 0.327 212 M C -0.725 175.658 176.300 0.137 0.000 1.187 212 M CA -1.047 54.292 55.300 0.066 0.000 1.022 212 M CB 1.167 33.738 32.600 -0.048 0.000 1.629 212 M HN 0.321 nan 8.290 nan 0.000 0.461 213 I N 4.662 125.358 120.570 0.210 0.000 2.582 213 I HA 0.577 4.746 4.170 -0.002 0.000 0.292 213 I C -2.597 173.700 176.117 0.300 0.000 1.066 213 I CA -2.443 58.991 61.300 0.223 0.000 1.053 213 I CB 2.787 40.871 38.000 0.139 0.000 1.241 213 I HN 0.490 nan 8.210 nan 0.000 0.421 214 P HA 0.096 nan 4.420 nan 0.000 0.276 214 P C -0.878 176.356 177.300 -0.109 0.000 1.243 214 P CA -0.296 62.730 63.100 -0.123 0.000 0.768 214 P CB 0.465 32.099 31.700 -0.110 0.000 0.856 215 c N 6.091 124.582 118.600 -0.181 0.000 2.138 215 c HA 0.288 4.857 4.570 -0.002 0.000 0.398 215 c C 0.593 174.618 174.090 -0.110 0.000 1.029 215 c CA -0.222 56.049 56.329 -0.096 0.000 1.426 215 c CB -2.427 40.044 42.510 -0.065 0.000 1.652 215 c HN 0.494 nan 8.230 nan 0.000 0.486 216 N N 1.663 120.313 118.700 -0.084 0.000 2.104 216 N HA 0.140 4.879 4.740 -0.002 0.000 0.225 216 N C 1.308 176.793 175.510 -0.041 0.000 1.309 216 N CA -0.348 52.659 53.050 -0.072 0.000 0.944 216 N CB -0.507 37.937 38.487 -0.072 0.000 1.225 216 N HN 0.533 nan 8.380 nan 0.000 0.350 217 E N 1.533 121.715 120.200 -0.030 0.000 2.002 217 E HA -0.121 4.228 4.350 -0.002 0.000 0.205 217 E C 1.280 177.875 176.600 -0.007 0.000 1.020 217 E CA 2.055 58.445 56.400 -0.017 0.000 0.856 217 E CB -0.650 29.043 29.700 -0.011 0.000 0.788 217 E HN 0.495 nan 8.360 nan 0.000 0.477 218 S N -1.144 114.556 115.700 0.000 0.000 2.803 218 S HA 0.002 4.471 4.470 -0.002 0.000 0.226 218 S C 0.686 175.295 174.600 0.016 0.000 0.962 218 S CA 0.160 58.367 58.200 0.012 0.000 0.968 218 S CB -1.067 62.144 63.200 0.019 0.000 0.786 218 S HN 0.318 nan 8.310 nan 0.000 0.527 219 c N 1.753 120.355 118.600 0.003 0.000 2.281 219 c HA 0.762 5.331 4.570 -0.002 0.000 0.323 219 c C -0.050 174.036 174.090 -0.007 0.000 1.270 219 c CA -0.410 55.920 56.329 0.002 0.000 1.559 219 c CB 0.451 42.956 42.510 -0.010 0.000 2.239 219 c HN 0.467 nan 8.230 nan 0.000 0.488 220 S N 4.573 120.270 115.700 -0.005 0.000 2.672 220 S HA 0.593 5.062 4.470 -0.002 0.000 0.291 220 S C -0.911 173.664 174.600 -0.042 0.000 1.145 220 S CA -0.390 57.800 58.200 -0.017 0.000 1.013 220 S CB 1.295 64.494 63.200 -0.002 0.000 1.017 220 S HN 0.718 nan 8.310 nan 0.000 0.487 221 V N 6.377 126.262 119.914 -0.049 0.000 2.470 221 V HA 0.130 4.249 4.120 -0.002 0.000 0.276 221 V C 1.225 177.261 176.094 -0.096 0.000 1.040 221 V CA 0.095 62.352 62.300 -0.072 0.000 1.008 221 V CB 1.204 32.994 31.823 -0.055 0.000 0.990 221 V HN 0.875 nan 8.190 nan 0.000 0.477 222 V N 4.401 124.216 119.914 -0.164 0.000 2.446 222 V HA 0.347 4.466 4.120 -0.002 0.000 0.244 222 V C 1.075 177.103 176.094 -0.110 0.000 1.039 222 V CA 1.608 63.799 62.300 -0.182 0.000 1.045 222 V CB -0.178 31.383 31.823 -0.436 0.000 0.681 222 V HN 1.010 nan 8.190 nan 0.000 0.459 223 G N -0.949 107.770 108.800 -0.136 0.000 2.466 223 G HA2 0.380 4.339 3.960 -0.002 0.000 0.291 223 G HA3 0.380 4.339 3.960 -0.002 0.000 0.291 223 G C -1.603 173.209 174.900 -0.146 0.000 1.460 223 G CA -0.661 44.362 45.100 -0.129 0.000 0.791 223 G HN -0.038 nan 8.290 nan 0.000 0.505 224 K N 0.318 120.632 120.400 -0.143 0.000 2.143 224 K HA 0.581 4.900 4.320 -0.002 0.000 0.272 224 K C -0.165 176.325 176.600 -0.183 0.000 1.001 224 K CA -0.487 55.727 56.287 -0.122 0.000 0.915 224 K CB 1.489 33.932 32.500 -0.096 0.000 1.047 224 K HN 0.239 nan 8.250 nan 0.000 0.458 225 V N 6.566 126.400 119.914 -0.134 0.000 2.498 225 V HA 0.117 4.236 4.120 -0.002 0.000 0.279 225 V C 1.053 177.048 176.094 -0.165 0.000 1.048 225 V CA -0.043 62.123 62.300 -0.224 0.000 0.967 225 V CB 0.894 32.613 31.823 -0.174 0.000 0.988 225 V HN 0.807 nan 8.190 nan 0.000 0.473 226 I N 1.384 121.799 120.570 -0.258 0.000 4.439 226 I HA 0.780 4.949 4.170 -0.002 0.000 0.331 226 I C 0.476 176.491 176.117 -0.170 0.000 1.345 226 I CA -0.011 61.181 61.300 -0.178 0.000 1.193 226 I CB 0.636 38.522 38.000 -0.190 0.000 1.221 226 I HN 0.535 nan 8.210 nan 0.000 0.429 227 A N 0.390 123.053 122.820 -0.261 0.000 2.606 227 A HA 0.832 5.151 4.320 -0.002 0.000 0.293 227 A C -0.924 176.604 177.584 -0.093 0.000 1.082 227 A CA -0.438 51.514 52.037 -0.142 0.000 0.685 227 A CB 1.901 20.795 19.000 -0.177 0.000 1.284 227 A HN 0.096 nan 8.150 nan 0.000 0.408 228 S N -0.528 115.240 115.700 0.112 0.000 2.548 228 S HA 0.664 5.133 4.470 -0.002 0.000 0.278 228 S C -1.413 173.279 174.600 0.153 0.000 1.150 228 S CA -0.131 58.152 58.200 0.138 0.000 0.907 228 S CB 1.103 64.335 63.200 0.054 0.000 1.108 228 S HN 1.301 nan 8.310 nan 0.000 0.459 229 Q N 1.750 121.589 119.800 0.066 0.000 2.687 229 Q HA 0.533 4.872 4.340 -0.002 0.000 0.295 229 Q C -1.772 174.144 176.000 -0.142 0.000 0.920 229 Q CA -1.057 54.744 55.803 -0.003 0.000 0.766 229 Q CB 0.772 29.544 28.738 0.056 0.000 1.467 229 Q HN 0.565 nan 8.270 nan 0.000 0.415 230 W N 1.716 123.096 121.300 0.133 0.000 2.313 230 W HA 0.461 5.121 4.660 -0.000 0.000 0.328 230 W C -2.044 174.532 176.519 0.094 0.000 1.197 230 W CA -1.355 56.062 57.345 0.120 0.000 1.235 230 W CB 0.666 30.227 29.460 0.168 0.000 1.158 230 W HN 0.424 nan 8.180 nan 0.000 0.578 231 P HA -0.031 nan 4.420 nan 0.000 0.272 231 P C 0.364 177.808 177.300 0.239 0.000 1.223 231 P CA 0.143 63.319 63.100 0.125 0.000 0.784 231 P CB 0.875 32.617 31.700 0.070 0.000 0.923 232 E N 1.034 121.333 120.200 0.164 0.000 2.331 232 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 232 E C 0.700 177.452 176.600 0.252 0.000 1.008 232 E CA 1.259 57.804 56.400 0.242 0.000 0.843 232 E CB -0.351 29.405 29.700 0.094 0.000 0.761 232 E HN 0.325 nan 8.360 nan 0.000 0.507 233 E N 0.943 121.222 120.200 0.131 0.000 2.110 233 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 233 E C 2.003 178.604 176.600 0.002 0.000 0.988 233 E CA 1.735 58.174 56.400 0.065 0.000 0.804 233 E CB -0.607 29.111 29.700 0.030 0.000 0.745 233 E HN 0.275 nan 8.360 nan 0.000 0.458 234 T N 0.400 114.914 114.554 -0.066 0.000 2.751 234 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 234 T C 0.821 175.105 174.700 -0.695 0.000 1.045 234 T CA 1.418 63.250 62.100 -0.446 0.000 1.142 234 T CB -0.337 68.110 68.868 -0.702 0.000 0.851 234 T HN 0.174 nan 8.240 nan 0.000 0.474 235 F N 0.537 120.466 119.950 -0.035 0.000 2.678 235 F HA 0.464 4.990 4.527 -0.002 0.000 0.305 235 F C 1.747 177.530 175.800 -0.029 0.000 1.090 235 F CA -0.568 57.408 58.000 -0.039 0.000 1.272 235 F CB -0.698 38.288 39.000 -0.024 0.000 1.060 235 F HN 0.235 nan 8.300 nan 0.000 0.576 236 G N 0.000 108.852 108.800 0.086 0.000 5.446 236 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 236 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 236 G CA 0.000 45.133 45.100 0.054 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925