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 3l9a_1_X DATA FIRST_RESID 160 DATA SEQUENCE RDFFVITNSE YTFAGVHYAK GAVLHVSPTQ KRAFWVIADQ ENFIKQVNKN DATA SEQUENCE IEYVEKNASP AFLQRIVEIY QVKFEGKNVH 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 160 R HA 0.000 nan 4.340 nan 0.000 0.208 160 R C 0.000 176.260 176.300 -0.067 0.000 0.893 160 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 160 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 161 D N 1.305 121.618 120.400 -0.146 0.000 2.382 161 D HA 0.427 5.071 4.640 0.007 0.000 0.240 161 D C -0.107 176.037 176.300 -0.259 0.000 1.146 161 D CA 0.672 54.469 54.000 -0.337 0.000 0.897 161 D CB 0.400 40.984 40.800 -0.359 0.000 1.197 161 D HN 0.375 nan 8.370 nan 0.000 0.432 162 F N -1.461 118.170 119.950 -0.531 0.000 2.686 162 F HA 0.624 5.154 4.527 0.006 0.000 0.311 162 F C -1.514 173.986 175.800 -0.501 0.000 1.128 162 F CA -1.417 56.312 58.000 -0.451 0.000 0.946 162 F CB 0.751 39.609 39.000 -0.236 0.000 1.336 162 F HN -0.017 nan 8.300 nan 0.000 0.457 163 F N 1.762 121.660 119.950 -0.087 0.000 2.425 163 F HA 0.754 5.285 4.527 0.007 0.000 0.331 163 F C 0.209 176.061 175.800 0.086 0.000 1.085 163 F CA -1.078 56.817 58.000 -0.175 0.000 1.028 163 F CB 1.987 40.660 39.000 -0.545 0.000 1.177 163 F HN 0.598 nan 8.300 nan 0.000 0.487 164 V N 0.698 120.785 119.914 0.288 0.000 3.074 164 V HA 0.729 4.853 4.120 0.007 0.000 0.314 164 V C -0.824 175.320 176.094 0.083 0.000 1.117 164 V CA -1.022 61.395 62.300 0.196 0.000 1.014 164 V CB 2.330 34.273 31.823 0.199 0.000 1.057 164 V HN 0.592 nan 8.190 nan 0.000 0.438 165 I N 1.955 122.526 120.570 0.001 0.000 2.466 165 I HA 0.453 4.627 4.170 0.007 0.000 0.289 165 I C 0.382 176.416 176.117 -0.138 0.000 1.026 165 I CA -0.540 60.716 61.300 -0.074 0.000 1.078 165 I CB 2.379 40.352 38.000 -0.047 0.000 1.249 165 I HN 0.943 nan 8.210 nan 0.000 0.429 166 T N 0.578 114.997 114.554 -0.225 0.000 2.930 166 T HA 0.030 4.384 4.350 0.007 0.000 0.306 166 T C 0.742 175.359 174.700 -0.138 0.000 1.045 166 T CA -0.307 61.659 62.100 -0.223 0.000 1.134 166 T CB 1.072 69.632 68.868 -0.513 0.000 0.961 166 T HN 0.664 nan 8.240 nan 0.000 0.545 167 N N 1.608 120.297 118.700 -0.018 0.000 2.331 167 N HA -0.025 4.720 4.740 0.007 0.000 0.180 167 N C 0.273 175.784 175.510 0.002 0.000 1.019 167 N CA 0.933 53.981 53.050 -0.003 0.000 0.881 167 N CB 0.138 38.646 38.487 0.034 0.000 0.972 167 N HN 0.926 nan 8.380 nan 0.000 0.435 168 S N -2.155 113.551 115.700 0.011 0.000 2.661 168 S HA 0.238 4.713 4.470 0.007 0.000 0.268 168 S C -1.196 173.317 174.600 -0.144 0.000 1.162 168 S CA -1.109 57.097 58.200 0.011 0.000 0.817 168 S CB 1.293 64.571 63.200 0.130 0.000 1.141 168 S HN 0.156 nan 8.310 nan 0.000 0.477 169 E N 0.453 120.605 120.200 -0.080 0.000 2.259 169 E HA 0.547 4.901 4.350 0.007 0.000 0.281 169 E C -1.369 175.234 176.600 0.006 0.000 1.037 169 E CA -0.461 55.848 56.400 -0.152 0.000 0.854 169 E CB 0.380 30.074 29.700 -0.010 0.000 1.051 169 E HN 0.625 nan 8.360 nan 0.000 0.409 170 Y N -0.309 119.977 120.300 -0.024 0.000 2.677 170 Y HA 0.386 4.940 4.550 0.006 0.000 0.334 170 Y C -1.123 174.809 175.900 0.054 0.000 1.196 170 Y CA -1.372 56.756 58.100 0.048 0.000 1.059 170 Y CB 0.818 39.316 38.460 0.064 0.000 1.315 170 Y HN 0.135 nan 8.280 nan 0.000 0.455 171 T N 3.086 117.855 114.554 0.359 0.000 2.767 171 T HA 0.526 4.881 4.350 0.007 0.000 0.288 171 T C -1.661 173.251 174.700 0.352 0.000 0.963 171 T CA -0.152 62.100 62.100 0.253 0.000 1.019 171 T CB 0.303 69.260 68.868 0.149 0.000 0.923 171 T HN 0.542 nan 8.240 nan 0.000 0.468 172 F N 2.643 122.719 119.950 0.209 0.000 2.529 172 F HA 0.545 5.075 4.527 0.005 0.000 0.320 172 F C 0.434 176.283 175.800 0.080 0.000 1.118 172 F CA -0.723 57.359 58.000 0.137 0.000 0.915 172 F CB 1.077 40.186 39.000 0.183 0.000 1.161 172 F HN 0.811 nan 8.300 nan 0.000 0.445 173 A N 3.861 126.189 122.820 -0.819 0.000 2.745 173 A HA 0.089 4.413 4.320 0.007 0.000 0.296 173 A C 1.604 179.119 177.584 -0.115 0.000 1.500 173 A CA 1.539 53.297 52.037 -0.464 0.000 0.766 173 A CB -2.231 16.567 19.000 -0.337 0.000 1.030 173 A HN 2.688 nan 8.150 nan 0.000 0.489 174 G N -3.851 104.894 108.800 -0.091 0.000 2.184 174 G HA2 -0.026 3.938 3.960 0.007 0.000 0.264 174 G HA3 -0.026 3.938 3.960 0.007 0.000 0.264 174 G C 0.321 175.222 174.900 0.003 0.000 0.975 174 G CA 0.596 45.683 45.100 -0.022 0.000 0.642 174 G HN 1.880 nan 8.290 nan 0.000 0.536 175 V N 0.929 120.830 119.914 -0.022 0.000 2.398 175 V HA 0.545 4.669 4.120 0.007 0.000 0.286 175 V C 0.402 176.313 176.094 -0.306 0.000 1.026 175 V CA -0.860 61.357 62.300 -0.138 0.000 0.868 175 V CB 1.548 33.255 31.823 -0.193 0.000 0.982 175 V HN 0.500 nan 8.190 nan 0.000 0.443 176 H N 4.762 123.680 119.070 -0.253 0.000 2.722 176 H HA 0.424 4.983 4.556 0.005 0.000 0.328 176 H C -1.519 173.571 175.328 -0.398 0.000 1.067 176 H CA 0.184 56.111 56.048 -0.202 0.000 1.447 176 H CB 0.342 30.099 29.762 -0.009 0.000 1.469 176 H HN 0.531 nan 8.280 nan 0.000 0.544 177 Y N 3.266 123.096 120.300 -0.784 0.000 2.350 177 Y HA 0.488 5.042 4.550 0.006 0.000 0.338 177 Y C 0.337 175.488 175.900 -1.248 0.000 0.961 177 Y CA -0.751 56.664 58.100 -1.142 0.000 1.100 177 Y CB 1.322 39.204 38.460 -0.963 0.000 1.179 177 Y HN 0.912 nan 8.280 nan 0.000 0.454 178 A N 3.302 125.560 122.820 -0.937 0.000 2.406 178 A HA 0.220 4.544 4.320 0.007 0.000 0.243 178 A C 0.323 177.657 177.584 -0.416 0.000 1.082 178 A CA -0.617 51.189 52.037 -0.386 0.000 0.786 178 A CB 0.159 19.189 19.000 0.050 0.000 1.029 178 A HN 0.788 nan 8.150 nan 0.000 0.495 179 K N 0.147 120.412 120.400 -0.225 0.000 2.489 179 K HA 0.295 4.619 4.320 0.007 0.000 0.278 179 K C 1.104 177.608 176.600 -0.160 0.000 1.000 179 K CA 1.101 57.273 56.287 -0.190 0.000 1.012 179 K CB -0.158 32.291 32.500 -0.085 0.000 0.903 179 K HN 1.717 nan 8.250 nan 0.000 0.485 180 G N 1.828 110.521 108.800 -0.178 0.000 2.148 180 G HA2 -0.301 3.663 3.960 0.007 0.000 0.254 180 G HA3 -0.301 3.663 3.960 0.007 0.000 0.254 180 G C 0.101 174.917 174.900 -0.140 0.000 0.981 180 G CA 0.154 45.179 45.100 -0.125 0.000 0.670 180 G HN 0.926 nan 8.290 nan 0.000 0.528 181 A N -0.040 122.587 122.820 -0.322 0.000 2.492 181 A HA 0.579 4.903 4.320 0.007 0.000 0.254 181 A C 0.691 178.089 177.584 -0.310 0.000 1.091 181 A CA 0.406 52.152 52.037 -0.486 0.000 0.768 181 A CB 0.698 18.867 19.000 -1.385 0.000 1.028 181 A HN 1.163 nan 8.150 nan 0.000 0.498 182 V N 4.909 124.785 119.914 -0.063 0.000 2.432 182 V HA 0.220 4.344 4.120 0.007 0.000 0.271 182 V C 0.129 176.221 176.094 -0.004 0.000 1.046 182 V CA 0.056 62.326 62.300 -0.050 0.000 0.945 182 V CB 0.501 32.267 31.823 -0.095 0.000 0.992 182 V HN 0.667 nan 8.190 nan 0.000 0.471 183 L N 5.076 126.282 121.223 -0.029 0.000 2.287 183 L HA 0.490 4.835 4.340 0.007 0.000 0.287 183 L C 0.191 177.119 176.870 0.097 0.000 1.022 183 L CA -0.522 54.307 54.840 -0.018 0.000 0.814 183 L CB 1.108 43.107 42.059 -0.101 0.000 1.217 183 L HN 0.632 nan 8.230 nan 0.000 0.420 184 H N 3.971 122.985 119.070 -0.093 0.000 2.668 184 H HA 0.355 4.915 4.556 0.007 0.000 0.303 184 H C -1.319 173.831 175.328 -0.297 0.000 1.074 184 H CA -0.435 55.510 56.048 -0.173 0.000 1.406 184 H CB 1.431 31.045 29.762 -0.245 0.000 1.442 184 H HN 0.295 nan 8.280 nan 0.000 0.482 185 V N 4.816 124.165 119.914 -0.941 0.000 2.384 185 V HA 0.114 4.238 4.120 0.007 0.000 0.287 185 V C 0.255 175.730 176.094 -1.033 0.000 1.020 185 V CA -0.645 61.071 62.300 -0.972 0.000 0.850 185 V CB 1.431 32.437 31.823 -1.361 0.000 0.987 185 V HN 0.755 nan 8.190 nan 0.000 0.436 186 S N 6.246 121.588 115.700 -0.596 0.000 2.532 186 S HA 0.452 4.927 4.470 0.007 0.000 0.256 186 S C -1.716 172.723 174.600 -0.268 0.000 1.298 186 S CA -1.424 56.543 58.200 -0.389 0.000 1.166 186 S CB 1.451 64.564 63.200 -0.144 0.000 1.022 186 S HN 0.519 nan 8.310 nan 0.000 0.480 187 P HA -0.087 nan 4.420 nan 0.000 0.216 187 P C 1.386 178.653 177.300 -0.055 0.000 1.150 187 P CA 1.298 64.300 63.100 -0.163 0.000 0.837 187 P CB 0.018 31.531 31.700 -0.311 0.000 0.786 188 T N -0.613 113.901 114.554 -0.066 0.000 2.746 188 T HA -0.175 4.179 4.350 0.007 0.000 0.267 188 T C 1.589 176.282 174.700 -0.013 0.000 1.039 188 T CA 1.273 63.360 62.100 -0.022 0.000 1.142 188 T CB -0.641 68.212 68.868 -0.025 0.000 0.866 188 T HN 0.339 nan 8.240 nan 0.000 0.444 189 Q N 0.347 120.131 119.800 -0.026 0.000 2.360 189 Q HA 0.171 4.515 4.340 0.007 0.000 0.202 189 Q C -0.024 175.969 176.000 -0.013 0.000 0.915 189 Q CA -0.079 55.716 55.803 -0.013 0.000 0.943 189 Q CB 0.064 28.799 28.738 -0.006 0.000 1.064 189 Q HN 0.465 nan 8.270 nan 0.000 0.511 190 K N 1.087 121.477 120.400 -0.016 0.000 3.071 190 K HA -0.224 4.100 4.320 0.007 0.000 0.262 190 K C -0.235 176.349 176.600 -0.027 0.000 0.977 190 K CA 0.552 56.838 56.287 -0.002 0.000 0.721 190 K CB -1.110 31.409 32.500 0.032 0.000 1.293 190 K HN 0.199 nan 8.250 nan 0.000 0.475 191 R N -0.054 120.402 120.500 -0.073 0.000 2.564 191 R HA 0.628 4.972 4.340 0.007 0.000 0.284 191 R C -1.700 174.519 176.300 -0.135 0.000 1.031 191 R CA -0.246 55.815 56.100 -0.065 0.000 0.904 191 R CB 1.805 32.104 30.300 -0.002 0.000 1.199 191 R HN 0.163 nan 8.270 nan 0.000 0.443 192 A N 4.329 127.013 122.820 -0.226 0.000 2.386 192 A HA 0.807 5.131 4.320 0.007 0.000 0.311 192 A C -1.290 176.391 177.584 0.160 0.000 1.068 192 A CA -0.697 51.187 52.037 -0.255 0.000 0.743 192 A CB 0.877 19.312 19.000 -0.942 0.000 1.258 192 A HN 0.699 nan 8.150 nan 0.000 0.429 193 F N -0.766 119.228 119.950 0.074 0.000 2.668 193 F HA 0.727 5.258 4.527 0.007 0.000 0.309 193 F C -1.364 174.654 175.800 0.364 0.000 1.117 193 F CA -1.315 56.839 58.000 0.256 0.000 0.951 193 F CB 1.025 40.145 39.000 0.200 0.000 1.323 193 F HN 0.628 nan 8.300 nan 0.000 0.451 194 W N 5.698 127.124 121.300 0.210 0.000 2.437 194 W HA 0.528 5.193 4.660 0.009 0.000 0.312 194 W C -0.880 175.587 176.519 -0.087 0.000 1.242 194 W CA -1.455 55.933 57.345 0.072 0.000 1.340 194 W CB 0.682 30.331 29.460 0.315 0.000 1.327 194 W HN 0.615 nan 8.180 nan 0.000 0.476 195 V N 7.259 127.203 119.914 0.050 0.000 2.567 195 V HA 0.475 4.599 4.120 0.007 0.000 0.289 195 V C 0.570 176.657 176.094 -0.011 0.000 1.049 195 V CA -1.068 61.171 62.300 -0.102 0.000 0.969 195 V CB 0.692 32.426 31.823 -0.148 0.000 0.995 195 V HN 0.477 nan 8.190 nan 0.000 0.471 196 I N 2.212 122.752 120.570 -0.050 0.000 2.886 196 I HA 0.655 4.829 4.170 0.007 0.000 0.299 196 I C 1.667 177.788 176.117 0.007 0.000 1.044 196 I CA 0.035 61.304 61.300 -0.053 0.000 1.310 196 I CB 0.950 38.911 38.000 -0.066 0.000 1.441 196 I HN 0.747 nan 8.210 nan 0.000 0.578 197 A N 2.032 124.859 122.820 0.012 0.000 1.917 197 A HA -0.200 4.124 4.320 0.007 0.000 0.219 197 A C 1.780 179.390 177.584 0.043 0.000 1.182 197 A CA 2.114 54.165 52.037 0.023 0.000 0.633 197 A CB -0.895 18.116 19.000 0.019 0.000 0.819 197 A HN 0.951 nan 8.150 nan 0.000 0.448 198 D N -0.628 119.797 120.400 0.042 0.000 2.178 198 D HA -0.134 4.511 4.640 0.007 0.000 0.201 198 D C 2.206 178.573 176.300 0.112 0.000 0.980 198 D CA 1.364 55.402 54.000 0.064 0.000 0.842 198 D CB -0.319 40.503 40.800 0.037 0.000 0.948 198 D HN 0.657 nan 8.370 nan 0.000 0.472 199 Q N 0.307 120.167 119.800 0.099 0.000 2.083 199 Q HA -0.122 4.222 4.340 0.007 0.000 0.198 199 Q C 2.105 178.242 176.000 0.228 0.000 0.969 199 Q CA 0.828 56.731 55.803 0.166 0.000 0.838 199 Q CB -0.024 28.790 28.738 0.126 0.000 0.900 199 Q HN 0.368 nan 8.270 nan 0.000 0.436 200 E N 0.802 121.085 120.200 0.138 0.000 2.070 200 E HA -0.246 4.108 4.350 0.007 0.000 0.197 200 E C 1.575 178.289 176.600 0.190 0.000 1.004 200 E CA 1.292 57.770 56.400 0.131 0.000 0.805 200 E CB 0.112 29.781 29.700 -0.052 0.000 0.744 200 E HN 0.300 nan 8.360 nan 0.000 0.451 201 N N 0.060 118.850 118.700 0.150 0.000 2.142 201 N HA -0.153 4.591 4.740 0.007 0.000 0.186 201 N C 1.658 177.263 175.510 0.158 0.000 1.023 201 N CA 1.056 54.190 53.050 0.140 0.000 0.852 201 N CB -0.594 37.957 38.487 0.106 0.000 0.998 201 N HN 0.251 nan 8.380 nan 0.000 0.424 202 F N 1.881 121.866 119.950 0.058 0.000 2.126 202 F HA -0.081 4.450 4.527 0.007 0.000 0.299 202 F C 2.046 177.873 175.800 0.045 0.000 1.096 202 F CA 1.096 59.122 58.000 0.043 0.000 1.255 202 F CB -0.379 38.639 39.000 0.030 0.000 0.997 202 F HN -0.096 nan 8.300 nan 0.000 0.479 203 I N 0.649 121.175 120.570 -0.073 0.000 2.208 203 I HA -0.316 3.858 4.170 0.007 0.000 0.245 203 I C 2.231 178.259 176.117 -0.148 0.000 1.097 203 I CA 1.620 62.804 61.300 -0.192 0.000 1.363 203 I CB -0.500 37.520 38.000 0.034 0.000 1.051 203 I HN 0.115 nan 8.210 nan 0.000 0.413 204 K N 0.048 120.457 120.400 0.015 0.000 2.365 204 K HA -0.177 4.147 4.320 0.007 0.000 0.199 204 K C 2.036 178.613 176.600 -0.040 0.000 1.045 204 K CA 0.660 56.970 56.287 0.038 0.000 0.962 204 K CB -0.060 32.527 32.500 0.144 0.000 0.759 204 K HN 0.406 nan 8.250 nan 0.000 0.469 205 Q N 0.726 120.460 119.800 -0.111 0.000 2.049 205 Q HA -0.105 4.240 4.340 0.007 0.000 0.198 205 Q C 1.971 177.865 176.000 -0.176 0.000 0.971 205 Q CA 1.052 56.782 55.803 -0.122 0.000 0.833 205 Q CB 0.271 28.942 28.738 -0.111 0.000 0.896 205 Q HN 0.066 nan 8.270 nan 0.000 0.434 206 V N 1.427 121.144 119.914 -0.328 0.000 2.307 206 V HA -0.136 3.988 4.120 0.007 0.000 0.245 206 V C 1.137 177.128 176.094 -0.171 0.000 1.045 206 V CA 1.562 63.685 62.300 -0.294 0.000 1.024 206 V CB -0.293 31.244 31.823 -0.476 0.000 0.651 206 V HN 0.357 nan 8.190 nan 0.000 0.449 207 N N 0.294 118.896 118.700 -0.163 0.000 2.844 207 N HA 0.121 4.865 4.740 0.007 0.000 0.268 207 N C 1.126 176.594 175.510 -0.069 0.000 1.574 207 N CA -0.244 52.742 53.050 -0.108 0.000 0.838 207 N CB 0.579 38.992 38.487 -0.123 0.000 1.177 207 N HN 0.522 nan 8.380 nan 0.000 0.495 208 K N -0.044 120.329 120.400 -0.046 0.000 2.280 208 K HA 0.007 4.331 4.320 0.007 0.000 0.202 208 K C 0.184 176.790 176.600 0.011 0.000 1.047 208 K CA 0.942 57.223 56.287 -0.010 0.000 0.942 208 K CB 0.153 32.649 32.500 -0.007 0.000 0.739 208 K HN 0.095 nan 8.250 nan 0.000 0.457 209 N N 1.098 119.795 118.700 -0.005 0.000 2.322 209 N HA 0.093 4.837 4.740 0.007 0.000 0.194 209 N C 0.258 175.766 175.510 -0.003 0.000 1.126 209 N CA -0.069 52.984 53.050 0.006 0.000 0.845 209 N CB 0.197 38.683 38.487 -0.003 0.000 0.976 209 N HN 0.282 nan 8.380 nan 0.000 0.475 210 I N 1.519 122.069 120.570 -0.033 0.000 2.815 210 I HA -0.113 4.061 4.170 0.007 0.000 0.291 210 I C 0.062 176.166 176.117 -0.021 0.000 1.209 210 I CA 0.427 61.669 61.300 -0.097 0.000 1.431 210 I CB 0.598 38.439 38.000 -0.265 0.000 1.351 210 I HN 0.011 nan 8.210 nan 0.000 0.585 211 E N 6.126 126.313 120.200 -0.022 0.000 2.202 211 E HA 0.230 4.584 4.350 0.007 0.000 0.272 211 E C -1.589 175.067 176.600 0.093 0.000 0.951 211 E CA -0.676 55.774 56.400 0.082 0.000 0.813 211 E CB 1.478 31.216 29.700 0.065 0.000 1.151 211 E HN 0.459 nan 8.360 nan 0.000 0.398 212 Y N 1.590 122.012 120.300 0.202 0.000 2.650 212 Y HA 0.037 4.590 4.550 0.006 0.000 0.343 212 Y C 1.398 177.359 175.900 0.102 0.000 1.078 212 Y CA -0.525 57.696 58.100 0.201 0.000 1.356 212 Y CB 0.321 38.853 38.460 0.120 0.000 1.204 212 Y HN 0.388 nan 8.280 nan 0.000 0.508 213 V N -0.965 119.069 119.914 0.199 0.000 3.129 213 V HA 0.063 4.187 4.120 0.007 0.000 0.259 213 V C 0.240 176.353 176.094 0.032 0.000 1.116 213 V CA 0.930 63.276 62.300 0.077 0.000 1.127 213 V CB 0.272 32.061 31.823 -0.056 0.000 0.742 213 V HN 0.567 nan 8.190 nan 0.000 0.474 214 E N -0.113 120.084 120.200 -0.004 0.000 2.334 214 E HA 0.370 4.724 4.350 0.007 0.000 0.280 214 E C 0.036 176.550 176.600 -0.144 0.000 0.899 214 E CA -0.222 56.040 56.400 -0.230 0.000 0.813 214 E CB 1.674 30.876 29.700 -0.829 0.000 1.318 214 E HN 0.235 nan 8.360 nan 0.000 0.399 215 K N 2.473 122.810 120.400 -0.105 0.000 2.393 215 K HA 0.223 4.547 4.320 0.007 0.000 0.193 215 K C -0.388 176.146 176.600 -0.111 0.000 1.026 215 K CA 0.259 56.504 56.287 -0.070 0.000 1.064 215 K CB 0.199 32.658 32.500 -0.067 0.000 0.833 215 K HN 0.298 nan 8.250 nan 0.000 0.521 216 N N 0.838 119.441 118.700 -0.163 0.000 2.791 216 N HA 0.173 4.917 4.740 0.007 0.000 0.265 216 N C -1.491 173.892 175.510 -0.211 0.000 1.580 216 N CA -0.243 52.719 53.050 -0.146 0.000 0.809 216 N CB 1.747 40.169 38.487 -0.108 0.000 1.178 216 N HN 0.026 nan 8.380 nan 0.000 0.499 217 A N 0.863 123.550 122.820 -0.221 0.000 2.309 217 A HA 0.568 4.892 4.320 0.007 0.000 0.290 217 A C 0.698 178.276 177.584 -0.009 0.000 1.206 217 A CA -0.457 51.433 52.037 -0.245 0.000 0.850 217 A CB 0.114 18.992 19.000 -0.203 0.000 1.118 217 A HN 0.443 nan 8.150 nan 0.000 0.523 218 S N 2.819 118.511 115.700 -0.013 0.000 2.681 218 S HA 0.515 4.990 4.470 0.007 0.000 0.270 218 S C -1.977 172.464 174.600 -0.266 0.000 1.209 218 S CA -1.115 57.040 58.200 -0.074 0.000 0.988 218 S CB 0.669 63.835 63.200 -0.057 0.000 1.006 218 S HN 0.360 nan 8.310 nan 0.000 0.558 219 P HA -0.050 nan 4.420 nan 0.000 0.216 219 P C 1.494 178.622 177.300 -0.287 0.000 1.150 219 P CA 1.903 64.654 63.100 -0.582 0.000 0.843 219 P CB -0.283 31.136 31.700 -0.468 0.000 0.787 220 A N -1.549 121.188 122.820 -0.138 0.000 1.933 220 A HA -0.191 4.133 4.320 0.007 0.000 0.218 220 A C 2.088 179.647 177.584 -0.042 0.000 1.175 220 A CA 1.235 53.241 52.037 -0.051 0.000 0.628 220 A CB -1.780 17.211 19.000 -0.016 0.000 0.814 220 A HN 0.134 nan 8.150 nan 0.000 0.444 221 F N 0.595 120.452 119.950 -0.155 0.000 2.146 221 F HA -0.100 4.430 4.527 0.005 0.000 0.298 221 F C 1.970 177.681 175.800 -0.148 0.000 1.096 221 F CA 1.606 59.541 58.000 -0.107 0.000 1.275 221 F CB -0.121 38.835 39.000 -0.074 0.000 1.008 221 F HN 0.127 nan 8.300 nan 0.000 0.480 222 L N -0.309 120.799 121.223 -0.192 0.000 2.083 222 L HA -0.218 4.126 4.340 0.007 0.000 0.209 222 L C 2.394 179.004 176.870 -0.435 0.000 1.083 222 L CA 1.367 55.866 54.840 -0.567 0.000 0.752 222 L CB -0.905 40.193 42.059 -1.601 0.000 0.899 222 L HN 0.208 nan 8.230 nan 0.000 0.433 223 Q N 0.365 120.009 119.800 -0.261 0.000 2.124 223 Q HA -0.162 4.182 4.340 0.007 0.000 0.202 223 Q C 2.316 178.340 176.000 0.041 0.000 0.977 223 Q CA 1.434 57.302 55.803 0.109 0.000 0.850 223 Q CB -0.024 28.805 28.738 0.152 0.000 0.901 223 Q HN 0.201 nan 8.270 nan 0.000 0.429 224 R N -0.036 120.415 120.500 -0.081 0.000 2.096 224 R HA -0.065 4.279 4.340 0.007 0.000 0.235 224 R C 2.295 178.569 176.300 -0.044 0.000 1.127 224 R CA 1.380 57.406 56.100 -0.124 0.000 0.968 224 R CB -0.701 29.425 30.300 -0.289 0.000 0.861 224 R HN 0.432 nan 8.270 nan 0.000 0.440 225 I N 0.373 120.976 120.570 0.056 0.000 2.226 225 I HA -0.253 3.921 4.170 0.007 0.000 0.245 225 I C 2.358 178.674 176.117 0.332 0.000 1.100 225 I CA 1.073 62.560 61.300 0.312 0.000 1.374 225 I CB -0.370 37.923 38.000 0.489 0.000 1.057 225 I HN -0.112 nan 8.210 nan 0.000 0.413 226 V N 0.835 120.953 119.914 0.340 0.000 2.287 226 V HA -0.291 3.834 4.120 0.007 0.000 0.248 226 V C 2.366 178.553 176.094 0.154 0.000 1.053 226 V CA 2.021 64.509 62.300 0.313 0.000 1.027 226 V CB -0.687 31.348 31.823 0.353 0.000 0.646 226 V HN 0.441 nan 8.190 nan 0.000 0.447 227 E N -0.363 119.885 120.200 0.079 0.000 2.051 227 E HA -0.211 4.143 4.350 0.007 0.000 0.192 227 E C 2.055 178.614 176.600 -0.069 0.000 0.991 227 E CA 1.547 57.948 56.400 0.002 0.000 0.799 227 E CB -0.150 29.531 29.700 -0.031 0.000 0.748 227 E HN 0.479 nan 8.360 nan 0.000 0.449 228 I N -0.770 119.700 120.570 -0.167 0.000 2.494 228 I HA -0.147 4.027 4.170 0.007 0.000 0.250 228 I C 1.188 177.021 176.117 -0.473 0.000 1.112 228 I CA 1.188 62.233 61.300 -0.424 0.000 1.438 228 I CB 0.053 37.612 38.000 -0.735 0.000 1.111 228 I HN 0.093 nan 8.210 nan 0.000 0.431 229 Y N 0.078 120.418 120.300 0.066 0.000 2.481 229 Y HA 0.299 4.853 4.550 0.007 0.000 0.247 229 Y C 0.514 176.451 175.900 0.062 0.000 1.151 229 Y CA -0.767 57.373 58.100 0.066 0.000 1.238 229 Y CB -0.539 37.973 38.460 0.087 0.000 1.179 229 Y HN 0.103 nan 8.280 nan 0.000 0.524 230 Q N 0.297 120.198 119.800 0.168 0.000 2.416 230 Q HA -0.172 4.172 4.340 0.007 0.000 0.319 230 Q C -0.582 175.510 176.000 0.152 0.000 1.318 230 Q CA 0.268 56.156 55.803 0.142 0.000 0.915 230 Q CB -1.598 27.196 28.738 0.093 0.000 1.184 230 Q HN 0.147 nan 8.270 nan 0.000 0.444 231 V N 1.070 121.100 119.914 0.194 0.000 2.583 231 V HA 0.119 4.244 4.120 0.007 0.000 0.287 231 V C 0.618 176.814 176.094 0.171 0.000 1.051 231 V CA -0.075 62.287 62.300 0.103 0.000 1.010 231 V CB 1.539 33.349 31.823 -0.022 0.000 0.988 231 V HN 0.173 nan 8.190 nan 0.000 0.478 232 K N 4.857 125.313 120.400 0.094 0.000 2.262 232 K HA 0.356 4.680 4.320 0.007 0.000 0.282 232 K C -0.990 175.693 176.600 0.138 0.000 1.066 232 K CA -0.372 56.016 56.287 0.168 0.000 0.901 232 K CB 0.378 32.944 32.500 0.111 0.000 1.089 232 K HN 0.458 nan 8.250 nan 0.000 0.476 233 F N 2.998 123.099 119.950 0.252 0.000 2.412 233 F HA 0.205 4.738 4.527 0.010 0.000 0.348 233 F C 0.620 176.611 175.800 0.318 0.000 1.102 233 F CA 0.160 58.368 58.000 0.347 0.000 1.196 233 F CB 1.156 40.471 39.000 0.525 0.000 1.144 233 F HN 0.521 nan 8.300 nan 0.000 0.541 234 E N 0.481 120.986 120.200 0.508 0.000 2.410 234 E HA 0.528 4.882 4.350 0.007 0.000 0.269 234 E C -0.016 176.906 176.600 0.537 0.000 0.937 234 E CA -1.044 55.599 56.400 0.406 0.000 0.793 234 E CB 1.870 31.739 29.700 0.282 0.000 1.314 234 E HN 0.671 nan 8.360 nan 0.000 0.447 235 G N 0.556 109.593 108.800 0.394 0.000 2.531 235 G HA2 0.232 4.196 3.960 0.007 0.000 0.253 235 G HA3 0.232 4.196 3.960 0.007 0.000 0.253 235 G C -0.378 174.808 174.900 0.476 0.000 1.439 235 G CA -0.453 44.931 45.100 0.474 0.000 1.056 235 G HN 0.247 nan 8.290 nan 0.000 0.555 236 K N 0.440 121.018 120.400 0.296 0.000 2.258 236 K HA 0.103 4.427 4.320 0.007 0.000 0.264 236 K C 0.265 176.931 176.600 0.110 0.000 1.007 236 K CA 0.102 56.481 56.287 0.153 0.000 0.941 236 K CB 0.577 32.976 32.500 -0.168 0.000 0.966 236 K HN 0.587 nan 8.250 nan 0.000 0.480 237 N N -0.177 118.581 118.700 0.097 0.000 2.170 237 N HA 0.030 4.774 4.740 0.007 0.000 0.222 237 N C -0.471 174.982 175.510 -0.095 0.000 1.218 237 N CA -0.245 52.781 53.050 -0.039 0.000 0.889 237 N CB 0.287 38.688 38.487 -0.142 0.000 1.083 237 N HN 0.266 nan 8.380 nan 0.000 0.520 238 V N -3.950 115.906 119.914 -0.097 0.000 3.181 238 V HA 0.557 4.681 4.120 0.007 0.000 0.308 238 V C 0.035 176.012 176.094 -0.195 0.000 1.214 238 V CA -1.090 61.115 62.300 -0.159 0.000 1.053 238 V CB 1.598 33.380 31.823 -0.069 0.000 1.069 238 V HN 0.020 nan 8.190 nan 0.000 0.441 239 H N 0.000 119.036 119.070 -0.057 0.000 2.539 239 H HA 0.000 4.560 4.556 0.007 0.000 0.296 239 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 239 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496