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 2dsr_1_G DATA FIRST_RESID 151 DATA SEQUENCE GScQSELHRA LERLAASQSR THEDLYIIPI PNcDRNGNFH PKQcHPALDG DATA SEQUENCE QRGKcWcVDR KTGVKLPGGL EPKGELDcH 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 151 G C 0.000 174.865 174.900 -0.059 0.000 0.946 151 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 152 S N -1.256 114.442 115.700 -0.003 0.000 2.428 152 S HA -0.096 4.363 4.470 -0.019 0.000 0.230 152 S C 2.276 176.826 174.600 -0.082 0.000 1.014 152 S CA 1.736 59.959 58.200 0.038 0.000 0.957 152 S CB -0.698 62.604 63.200 0.170 0.000 0.784 152 S HN 1.058 nan 8.310 nan 0.000 0.499 153 c N 1.785 120.095 118.600 -0.483 0.000 2.413 153 c HA -0.134 4.424 4.570 -0.019 0.000 0.276 153 c C 2.932 176.773 174.090 -0.415 0.000 1.236 153 c CA 1.714 57.419 56.329 -1.039 0.000 1.735 153 c CB -1.472 40.049 42.510 -1.649 0.000 2.031 153 c HN 0.767 nan 8.230 nan 0.000 0.474 154 Q N 0.176 119.811 119.800 -0.276 0.000 2.135 154 Q HA -0.160 4.169 4.340 -0.019 0.000 0.204 154 Q C 2.252 178.217 176.000 -0.058 0.000 0.981 154 Q CA 2.322 58.041 55.803 -0.139 0.000 0.856 154 Q CB -0.080 28.591 28.738 -0.112 0.000 0.902 154 Q HN 0.737 nan 8.270 nan 0.000 0.425 155 S N 0.385 116.051 115.700 -0.056 0.000 2.383 155 S HA -0.133 4.325 4.470 -0.019 0.000 0.227 155 S C 1.559 176.191 174.600 0.053 0.000 1.026 155 S CA 1.289 59.486 58.200 -0.005 0.000 0.981 155 S CB -0.138 63.055 63.200 -0.011 0.000 0.818 155 S HN 0.436 nan 8.310 nan 0.000 0.472 156 E N 0.903 121.126 120.200 0.037 0.000 2.107 156 E HA -0.048 4.291 4.350 -0.019 0.000 0.191 156 E C 2.085 178.721 176.600 0.060 0.000 0.982 156 E CA 0.579 57.025 56.400 0.077 0.000 0.809 156 E CB -0.206 29.580 29.700 0.143 0.000 0.756 156 E HN 0.360 nan 8.360 nan 0.000 0.459 157 L N 0.475 121.709 121.223 0.018 0.000 2.017 157 L HA -0.254 4.075 4.340 -0.019 0.000 0.208 157 L C 2.544 179.440 176.870 0.044 0.000 1.073 157 L CA 1.884 56.733 54.840 0.015 0.000 0.745 157 L CB -0.232 41.812 42.059 -0.025 0.000 0.894 157 L HN 0.179 nan 8.230 nan 0.000 0.432 158 H N -0.391 118.664 119.070 -0.024 0.000 2.352 158 H HA -0.242 4.303 4.556 -0.019 0.000 0.299 158 H C 2.447 177.773 175.328 -0.004 0.000 1.097 158 H CA 2.226 58.265 56.048 -0.015 0.000 1.311 158 H CB 0.002 29.753 29.762 -0.018 0.000 1.377 158 H HN 0.231 nan 8.280 nan 0.000 0.504 159 R N -0.054 120.518 120.500 0.121 0.000 2.081 159 R HA -0.135 4.193 4.340 -0.019 0.000 0.235 159 R C 2.394 178.697 176.300 0.005 0.000 1.131 159 R CA 1.200 57.341 56.100 0.067 0.000 0.960 159 R CB -0.405 29.948 30.300 0.088 0.000 0.856 159 R HN 0.436 nan 8.270 nan 0.000 0.436 160 A N 1.072 123.898 122.820 0.011 0.000 1.877 160 A HA -0.149 4.160 4.320 -0.019 0.000 0.216 160 A C 2.202 179.768 177.584 -0.030 0.000 1.186 160 A CA 1.300 53.339 52.037 0.003 0.000 0.620 160 A CB -0.627 18.385 19.000 0.020 0.000 0.822 160 A HN 0.339 nan 8.150 nan 0.000 0.443 161 L N -0.750 120.435 121.223 -0.063 0.000 2.079 161 L HA -0.232 4.097 4.340 -0.019 0.000 0.210 161 L C 2.673 179.478 176.870 -0.108 0.000 1.081 161 L CA 1.843 56.629 54.840 -0.090 0.000 0.752 161 L CB -0.525 41.463 42.059 -0.119 0.000 0.896 161 L HN 0.593 nan 8.230 nan 0.000 0.433 162 E N 0.480 120.591 120.200 -0.148 0.000 2.038 162 E HA -0.259 4.079 4.350 -0.019 0.000 0.195 162 E C 2.371 178.939 176.600 -0.054 0.000 1.000 162 E CA 1.407 57.737 56.400 -0.117 0.000 0.803 162 E CB 0.069 29.698 29.700 -0.118 0.000 0.750 162 E HN 0.407 nan 8.360 nan 0.000 0.448 163 R N -0.034 120.446 120.500 -0.034 0.000 2.092 163 R HA -0.090 4.239 4.340 -0.019 0.000 0.231 163 R C 2.612 178.904 176.300 -0.014 0.000 1.119 163 R CA 1.025 57.118 56.100 -0.013 0.000 0.970 163 R CB -0.246 30.055 30.300 0.002 0.000 0.864 163 R HN 0.257 nan 8.270 nan 0.000 0.440 164 L N 0.109 121.320 121.223 -0.021 0.000 2.056 164 L HA -0.111 4.218 4.340 -0.019 0.000 0.207 164 L C 2.552 179.408 176.870 -0.023 0.000 1.078 164 L CA 1.123 55.951 54.840 -0.020 0.000 0.749 164 L CB -0.462 41.581 42.059 -0.026 0.000 0.901 164 L HN 0.225 nan 8.230 nan 0.000 0.433 165 A N -0.113 122.688 122.820 -0.032 0.000 2.121 165 A HA -0.069 4.239 4.320 -0.019 0.000 0.218 165 A C 2.432 180.005 177.584 -0.020 0.000 1.154 165 A CA 1.234 53.254 52.037 -0.029 0.000 0.679 165 A CB -0.565 18.411 19.000 -0.040 0.000 0.795 165 A HN 0.391 nan 8.150 nan 0.000 0.458 166 A N -0.182 122.628 122.820 -0.016 0.000 2.131 166 A HA 0.196 4.505 4.320 -0.019 0.000 0.220 166 A C 1.226 178.807 177.584 -0.006 0.000 1.158 166 A CA 1.419 53.451 52.037 -0.009 0.000 0.665 166 A CB -0.545 18.452 19.000 -0.005 0.000 0.795 166 A HN 1.119 nan 8.150 nan 0.000 0.460 167 S N -2.137 113.559 115.700 -0.006 0.000 2.570 167 S HA 0.642 5.101 4.470 -0.019 0.000 0.270 167 S C -1.190 173.407 174.600 -0.006 0.000 1.149 167 S CA -0.971 57.227 58.200 -0.004 0.000 0.837 167 S CB 1.293 64.492 63.200 -0.001 0.000 1.124 167 S HN 0.191 nan 8.310 nan 0.000 0.465 168 Q N 0.661 120.459 119.800 -0.004 0.000 2.266 168 Q HA 0.763 5.092 4.340 -0.019 0.000 0.261 168 Q C -0.894 175.105 176.000 -0.000 0.000 0.985 168 Q CA -0.358 55.444 55.803 -0.003 0.000 0.873 168 Q CB 2.048 30.785 28.738 -0.003 0.000 1.306 168 Q HN 0.691 nan 8.270 nan 0.000 0.447 169 S N 1.371 117.071 115.700 0.001 0.000 2.605 169 S HA 0.462 4.921 4.470 -0.019 0.000 0.308 169 S C -0.926 173.673 174.600 -0.001 0.000 1.113 169 S CA -0.833 57.367 58.200 -0.001 0.000 1.049 169 S CB 0.478 63.679 63.200 0.002 0.000 1.001 169 S HN 0.392 nan 8.310 nan 0.000 0.480 170 R N 2.048 122.542 120.500 -0.009 0.000 2.694 170 R HA 0.321 4.649 4.340 -0.019 0.000 0.268 170 R C 0.869 177.161 176.300 -0.013 0.000 1.061 170 R CA -0.083 56.010 56.100 -0.012 0.000 1.133 170 R CB 0.182 30.466 30.300 -0.026 0.000 1.020 170 R HN 0.784 nan 8.270 nan 0.000 0.475 171 T N -2.930 111.623 114.554 -0.001 0.000 2.905 171 T HA 0.266 4.605 4.350 -0.019 0.000 0.283 171 T C 1.190 175.894 174.700 0.007 0.000 1.031 171 T CA -0.716 61.402 62.100 0.029 0.000 1.002 171 T CB 1.136 70.041 68.868 0.062 0.000 1.200 171 T HN 0.538 nan 8.240 nan 0.000 0.560 172 H N -0.100 118.991 119.070 0.035 0.000 2.491 172 H HA 0.012 4.553 4.556 -0.026 0.000 0.290 172 H C 1.884 177.258 175.328 0.077 0.000 1.050 172 H CA 1.511 57.592 56.048 0.056 0.000 1.309 172 H CB 0.369 30.161 29.762 0.049 0.000 1.392 172 H HN 0.727 nan 8.280 nan 0.000 0.554 173 E N 0.533 120.817 120.200 0.140 0.000 2.072 173 E HA -0.134 4.205 4.350 -0.019 0.000 0.191 173 E C 1.659 178.327 176.600 0.114 0.000 0.985 173 E CA 0.706 57.160 56.400 0.091 0.000 0.801 173 E CB 0.124 29.842 29.700 0.029 0.000 0.750 173 E HN 0.474 nan 8.360 nan 0.000 0.452 174 D N 0.776 121.220 120.400 0.074 0.000 2.149 174 D HA -0.147 4.481 4.640 -0.019 0.000 0.198 174 D C 1.973 178.316 176.300 0.072 0.000 0.990 174 D CA 0.890 54.925 54.000 0.059 0.000 0.839 174 D CB -0.023 40.791 40.800 0.023 0.000 0.948 174 D HN 0.198 nan 8.370 nan 0.000 0.460 175 L N -0.311 120.951 121.223 0.065 0.000 2.465 175 L HA -0.114 4.214 4.340 -0.019 0.000 0.224 175 L C 2.201 179.156 176.870 0.142 0.000 1.145 175 L CA 0.341 55.219 54.840 0.064 0.000 0.834 175 L CB -0.212 41.843 42.059 -0.007 0.000 0.944 175 L HN 0.041 nan 8.230 nan 0.000 0.451 176 Y N -0.066 120.271 120.300 0.062 0.000 2.314 176 Y HA -0.096 4.335 4.550 -0.197 0.000 0.294 176 Y C 2.311 178.255 175.900 0.074 0.000 1.119 176 Y CA 1.043 59.191 58.100 0.079 0.000 1.179 176 Y CB 0.436 38.916 38.460 0.034 0.000 1.025 176 Y HN -0.031 nan 8.280 nan 0.000 0.541 177 I N 0.306 121.019 120.570 0.239 0.000 2.480 177 I HA -0.061 4.097 4.170 -0.019 0.000 0.251 177 I C 0.511 176.679 176.117 0.085 0.000 1.124 177 I CA 1.114 62.507 61.300 0.155 0.000 1.444 177 I CB -0.549 37.529 38.000 0.130 0.000 1.098 177 I HN 0.096 nan 8.210 nan 0.000 0.428 178 I N 3.761 124.376 120.570 0.074 0.000 2.523 178 I HA 0.198 4.357 4.170 -0.019 0.000 0.281 178 I C -2.355 173.791 176.117 0.049 0.000 1.126 178 I CA -1.482 59.849 61.300 0.051 0.000 1.187 178 I CB 0.664 38.685 38.000 0.035 0.000 1.478 178 I HN -0.083 nan 8.210 nan 0.000 0.522 179 P HA 0.312 nan 4.420 nan 0.000 0.282 179 P C -0.279 177.056 177.300 0.058 0.000 1.249 179 P CA -0.272 62.863 63.100 0.059 0.000 0.806 179 P CB 1.532 33.275 31.700 0.072 0.000 0.984 180 I N 4.183 124.780 120.570 0.046 0.000 2.352 180 I HA 0.203 4.361 4.170 -0.019 0.000 0.290 180 I C -1.496 174.650 176.117 0.049 0.000 1.036 180 I CA -1.935 59.387 61.300 0.036 0.000 1.336 180 I CB 0.538 38.548 38.000 0.017 0.000 1.407 180 I HN 0.227 nan 8.210 nan 0.000 0.497 181 P HA 0.091 nan 4.420 nan 0.000 0.277 181 P C -0.702 176.623 177.300 0.042 0.000 1.240 181 P CA -0.526 62.630 63.100 0.093 0.000 0.798 181 P CB 0.647 32.436 31.700 0.149 0.000 0.979 182 N N 1.182 119.922 118.700 0.065 0.000 2.895 182 N HA 0.083 4.812 4.740 -0.019 0.000 0.277 182 N C -0.679 174.892 175.510 0.101 0.000 1.185 182 N CA -0.247 52.850 53.050 0.078 0.000 1.106 182 N CB -1.055 37.462 38.487 0.050 0.000 1.422 182 N HN 0.267 nan 8.380 nan 0.000 0.521 183 c N 1.798 120.383 118.600 -0.025 0.000 2.604 183 c HA 0.247 4.806 4.570 -0.019 0.000 0.396 183 c C 0.862 174.842 174.090 -0.184 0.000 1.282 183 c CA -0.785 55.440 56.329 -0.174 0.000 2.292 183 c CB 0.127 42.502 42.510 -0.225 0.000 2.633 183 c HN 0.714 nan 8.230 nan 0.000 0.620 184 D N 0.872 120.991 120.400 -0.468 0.000 2.451 184 D HA 0.145 4.774 4.640 -0.019 0.000 0.259 184 D C 1.048 177.232 176.300 -0.192 0.000 1.201 184 D CA -0.792 52.905 54.000 -0.506 0.000 1.028 184 D CB 0.307 40.692 40.800 -0.692 0.000 1.095 184 D HN 0.513 nan 8.370 nan 0.000 0.539 185 R N -0.693 119.743 120.500 -0.106 0.000 2.120 185 R HA -0.095 4.234 4.340 -0.019 0.000 0.234 185 R C 0.914 177.172 176.300 -0.070 0.000 1.123 185 R CA 1.006 57.072 56.100 -0.058 0.000 0.975 185 R CB -0.140 30.146 30.300 -0.024 0.000 0.866 185 R HN 0.412 nan 8.270 nan 0.000 0.446 186 N N -0.530 118.117 118.700 -0.089 0.000 2.515 186 N HA -0.006 4.722 4.740 -0.019 0.000 0.185 186 N C 0.840 176.294 175.510 -0.094 0.000 1.109 186 N CA 1.193 54.197 53.050 -0.076 0.000 0.903 186 N CB 0.755 39.203 38.487 -0.065 0.000 0.969 186 N HN 0.474 nan 8.380 nan 0.000 0.450 187 G N 0.258 108.979 108.800 -0.130 0.000 2.141 187 G HA2 -0.235 3.713 3.960 -0.019 0.000 0.242 187 G HA3 -0.235 3.713 3.960 -0.019 0.000 0.242 187 G C 0.052 174.822 174.900 -0.217 0.000 0.982 187 G CA -0.284 44.721 45.100 -0.159 0.000 0.662 187 G HN 0.277 nan 8.290 nan 0.000 0.527 188 N N -0.559 118.019 118.700 -0.203 0.000 2.491 188 N HA 0.658 5.387 4.740 -0.019 0.000 0.279 188 N C -0.121 175.224 175.510 -0.276 0.000 1.236 188 N CA -0.429 52.509 53.050 -0.188 0.000 0.982 188 N CB 0.350 38.806 38.487 -0.051 0.000 1.194 188 N HN 0.029 nan 8.380 nan 0.000 0.582 189 F N 0.756 120.659 119.950 -0.078 0.000 2.427 189 F HA 0.140 4.652 4.527 -0.024 0.000 0.352 189 F C 1.465 177.213 175.800 -0.086 0.000 1.100 189 F CA -0.346 57.615 58.000 -0.065 0.000 1.191 189 F CB 0.348 39.336 39.000 -0.019 0.000 1.128 189 F HN 0.136 nan 8.300 nan 0.000 0.533 190 H N 4.531 123.670 119.070 0.116 0.000 2.871 190 H HA 0.016 4.559 4.556 -0.021 0.000 0.355 190 H C -1.452 173.902 175.328 0.043 0.000 1.092 190 H CA -1.102 54.981 56.048 0.058 0.000 1.420 190 H CB 0.846 30.612 29.762 0.008 0.000 1.400 190 H HN 0.349 nan 8.280 nan 0.000 0.604 191 P HA -0.125 nan 4.420 nan 0.000 0.216 191 P C 0.285 177.544 177.300 -0.068 0.000 1.150 191 P CA 1.538 64.639 63.100 0.002 0.000 0.837 191 P CB 0.381 32.023 31.700 -0.097 0.000 0.786 192 K N 0.679 121.035 120.400 -0.073 0.000 2.234 192 K HA 0.151 4.460 4.320 -0.019 0.000 0.277 192 K C -0.347 176.082 176.600 -0.286 0.000 1.038 192 K CA -0.413 55.758 56.287 -0.194 0.000 0.888 192 K CB 0.342 32.746 32.500 -0.160 0.000 1.091 192 K HN -0.118 nan 8.250 nan 0.000 0.467 193 Q N 3.084 122.528 119.800 -0.593 0.000 2.337 193 Q HA 0.407 4.736 4.340 -0.019 0.000 0.266 193 Q C -1.010 174.197 176.000 -1.321 0.000 1.023 193 Q CA -0.646 54.668 55.803 -0.814 0.000 0.829 193 Q CB 2.105 30.330 28.738 -0.854 0.000 1.306 193 Q HN 0.694 nan 8.270 nan 0.000 0.449 194 c N 1.125 119.204 118.600 -0.868 0.000 2.707 194 c HA 0.461 5.020 4.570 -0.019 0.000 0.313 194 c C 0.011 173.899 174.090 -0.337 0.000 1.209 194 c CA -0.859 55.074 56.329 -0.661 0.000 1.635 194 c CB 1.234 43.583 42.510 -0.269 0.000 2.206 194 c HN 0.747 nan 8.230 nan 0.000 0.485 195 H N 2.158 121.255 119.070 0.045 0.000 2.790 195 H HA 0.218 4.877 4.556 0.172 0.000 0.358 195 H C -1.919 173.462 175.328 0.089 0.000 1.103 195 H CA -0.636 55.464 56.048 0.086 0.000 1.426 195 H CB 0.261 30.131 29.762 0.180 0.000 1.424 195 H HN 0.476 nan 8.280 nan 0.000 0.599 196 P HA 0.149 nan 4.420 nan 0.000 0.274 196 P C -0.616 176.858 177.300 0.290 0.000 1.237 196 P CA -0.566 62.675 63.100 0.235 0.000 0.793 196 P CB 0.628 32.470 31.700 0.237 0.000 0.977 197 A N 2.260 125.200 122.820 0.199 0.000 2.462 197 A HA 0.461 4.769 4.320 -0.019 0.000 0.243 197 A C -0.076 177.583 177.584 0.124 0.000 1.076 197 A CA 0.059 52.182 52.037 0.143 0.000 0.773 197 A CB -0.549 18.492 19.000 0.069 0.000 1.010 197 A HN 0.541 nan 8.150 nan 0.000 0.493 198 L N 1.135 122.402 121.223 0.073 0.000 2.434 198 L HA 0.376 4.705 4.340 -0.019 0.000 0.260 198 L C -0.419 176.438 176.870 -0.022 0.000 0.983 198 L CA -0.796 54.047 54.840 0.005 0.000 0.820 198 L CB 2.033 44.053 42.059 -0.064 0.000 1.361 198 L HN 0.840 nan 8.230 nan 0.000 0.410 199 D N 2.553 122.931 120.400 -0.038 0.000 2.751 199 D HA -0.200 4.429 4.640 -0.019 0.000 0.233 199 D C 1.011 177.296 176.300 -0.025 0.000 1.149 199 D CA 1.543 55.522 54.000 -0.036 0.000 0.682 199 D CB -0.517 40.258 40.800 -0.041 0.000 1.068 199 D HN 1.121 nan 8.370 nan 0.000 0.429 200 G N -0.344 108.441 108.800 -0.025 0.000 2.157 200 G HA2 -0.315 3.633 3.960 -0.019 0.000 0.248 200 G HA3 -0.315 3.633 3.960 -0.019 0.000 0.248 200 G C 0.069 174.967 174.900 -0.003 0.000 0.979 200 G CA 0.439 45.529 45.100 -0.017 0.000 0.650 200 G HN 0.475 nan 8.290 nan 0.000 0.529 201 Q N -0.249 119.556 119.800 0.008 0.000 2.330 201 Q HA 0.489 4.817 4.340 -0.019 0.000 0.269 201 Q C 0.254 176.284 176.000 0.049 0.000 1.022 201 Q CA -0.978 54.841 55.803 0.026 0.000 0.796 201 Q CB 2.090 30.846 28.738 0.029 0.000 1.271 201 Q HN 0.374 nan 8.270 nan 0.000 0.450 202 R N 1.026 121.555 120.500 0.049 0.000 2.583 202 R HA 0.058 4.387 4.340 -0.019 0.000 0.274 202 R C 0.169 176.532 176.300 0.106 0.000 0.998 202 R CA 0.374 56.512 56.100 0.064 0.000 1.081 202 R CB 0.328 30.655 30.300 0.044 0.000 0.940 202 R HN 0.830 nan 8.270 nan 0.000 0.413 203 G N 3.536 112.422 108.800 0.144 0.000 2.442 203 G HA2 0.056 4.005 3.960 -0.019 0.000 0.249 203 G HA3 0.056 4.005 3.960 -0.019 0.000 0.249 203 G C -0.506 174.506 174.900 0.186 0.000 1.263 203 G CA -0.496 44.744 45.100 0.234 0.000 0.846 203 G HN 0.569 nan 8.290 nan 0.000 0.555 204 K N -0.312 120.246 120.400 0.263 0.000 2.120 204 K HA 0.405 4.713 4.320 -0.019 0.000 0.245 204 K C -0.336 176.362 176.600 0.164 0.000 1.024 204 K CA -0.204 56.207 56.287 0.206 0.000 0.906 204 K CB 0.942 33.587 32.500 0.243 0.000 1.051 204 K HN 0.508 nan 8.250 nan 0.000 0.491 205 c N -0.076 118.586 118.600 0.102 0.000 2.971 205 c HA 0.691 5.250 4.570 -0.019 0.000 0.310 205 c C -1.225 172.940 174.090 0.125 0.000 1.285 205 c CA -0.983 55.280 56.329 -0.110 0.000 1.593 205 c CB 0.446 42.829 42.510 -0.212 0.000 2.076 205 c HN 1.095 nan 8.230 nan 0.000 0.472 206 W N -1.143 120.102 121.300 -0.091 0.000 3.042 206 W HA 0.711 5.370 4.660 -0.000 0.000 0.342 206 W C -1.501 174.971 176.519 -0.078 0.000 1.240 206 W CA -0.783 56.514 57.345 -0.081 0.000 1.166 206 W CB -0.013 29.389 29.460 -0.097 0.000 1.469 206 W HN 0.612 nan 8.180 nan 0.000 0.579 207 c N 2.616 121.290 118.600 0.124 0.000 2.358 207 c HA 0.838 5.397 4.570 -0.019 0.000 0.342 207 c C 0.556 174.685 174.090 0.066 0.000 1.234 207 c CA -0.498 55.831 56.329 -0.000 0.000 1.969 207 c CB 0.356 42.845 42.510 -0.034 0.000 2.346 207 c HN 0.638 nan 8.230 nan 0.000 0.525 208 V N -0.023 119.881 119.914 -0.017 0.000 3.040 208 V HA 0.542 4.651 4.120 -0.019 0.000 0.312 208 V C -0.420 175.634 176.094 -0.067 0.000 1.115 208 V CA -0.538 61.742 62.300 -0.034 0.000 0.998 208 V CB 1.700 33.468 31.823 -0.092 0.000 1.042 208 V HN 0.871 nan 8.190 nan 0.000 0.433 209 D N 1.895 122.243 120.400 -0.086 0.000 2.487 209 D HA 0.055 4.683 4.640 -0.019 0.000 0.243 209 D C 1.172 177.450 176.300 -0.038 0.000 1.154 209 D CA 0.287 54.249 54.000 -0.062 0.000 0.876 209 D CB 1.049 41.807 40.800 -0.070 0.000 1.161 209 D HN 0.631 nan 8.370 nan 0.000 0.478 210 R N 3.208 123.730 120.500 0.038 0.000 2.105 210 R HA -0.176 4.153 4.340 -0.019 0.000 0.239 210 R C 2.129 178.554 176.300 0.208 0.000 1.135 210 R CA 1.317 57.490 56.100 0.121 0.000 0.967 210 R CB 0.084 30.436 30.300 0.087 0.000 0.861 210 R HN 0.478 nan 8.270 nan 0.000 0.442 211 K N -0.503 119.976 120.400 0.133 0.000 2.044 211 K HA -0.066 4.243 4.320 -0.019 0.000 0.204 211 K C 1.970 178.700 176.600 0.218 0.000 1.045 211 K CA 1.599 57.979 56.287 0.155 0.000 0.951 211 K CB 0.000 32.546 32.500 0.076 0.000 0.738 211 K HN -0.031 nan 8.250 nan 0.000 0.443 212 T N -1.470 113.115 114.554 0.053 0.000 3.051 212 T HA 0.144 4.483 4.350 -0.019 0.000 0.255 212 T C 0.896 175.356 174.700 -0.401 0.000 1.085 212 T CA 0.979 63.064 62.100 -0.026 0.000 1.109 212 T CB -0.061 68.781 68.868 -0.044 0.000 0.921 212 T HN 0.600 nan 8.240 nan 0.000 0.488 213 G N 0.983 109.276 108.800 -0.845 0.000 2.148 213 G HA2 -0.217 3.732 3.960 -0.019 0.000 0.254 213 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.254 213 G C 0.133 174.647 174.900 -0.644 0.000 0.981 213 G CA 0.312 44.442 45.100 -1.616 0.000 0.670 213 G HN 0.618 nan 8.290 nan 0.000 0.528 214 V N 1.169 120.882 119.914 -0.335 0.000 2.530 214 V HA 0.309 4.418 4.120 -0.019 0.000 0.282 214 V C 1.176 177.216 176.094 -0.090 0.000 1.048 214 V CA -0.448 61.754 62.300 -0.164 0.000 0.997 214 V CB 1.619 33.375 31.823 -0.112 0.000 0.987 214 V HN 0.426 nan 8.190 nan 0.000 0.477 215 K N 4.545 124.920 120.400 -0.042 0.000 2.484 215 K HA 0.191 4.500 4.320 -0.019 0.000 0.280 215 K C -0.663 175.933 176.600 -0.006 0.000 1.013 215 K CA -0.204 56.097 56.287 0.024 0.000 1.029 215 K CB 0.252 32.707 32.500 -0.076 0.000 0.902 215 K HN 0.524 nan 8.250 nan 0.000 0.481 216 L N 6.282 127.519 121.223 0.022 0.000 2.357 216 L HA 0.347 4.676 4.340 -0.019 0.000 0.273 216 L C -1.758 175.116 176.870 0.005 0.000 1.080 216 L CA -2.363 52.478 54.840 0.001 0.000 0.803 216 L CB 0.852 42.908 42.059 -0.004 0.000 1.174 216 L HN 0.658 nan 8.230 nan 0.000 0.443 217 P HA 0.144 nan 4.420 nan 0.000 0.263 217 P C -0.129 177.176 177.300 0.007 0.000 1.175 217 P CA 0.283 63.380 63.100 -0.005 0.000 0.761 217 P CB 0.418 32.114 31.700 -0.007 0.000 0.794 218 G N 1.035 109.840 108.800 0.009 0.000 2.329 218 G HA2 0.424 4.372 3.960 -0.019 0.000 0.308 218 G HA3 0.424 4.372 3.960 -0.019 0.000 0.308 218 G C -0.545 174.374 174.900 0.030 0.000 1.587 218 G CA -0.380 44.733 45.100 0.022 0.000 0.978 218 G HN 0.597 nan 8.290 nan 0.000 0.685 219 G N -0.600 108.221 108.800 0.034 0.000 2.467 219 G HA2 0.572 4.520 3.960 -0.019 0.000 0.257 219 G HA3 0.572 4.520 3.960 -0.019 0.000 0.257 219 G C 0.548 175.492 174.900 0.074 0.000 1.227 219 G CA -0.674 44.451 45.100 0.041 0.000 0.835 219 G HN 0.844 nan 8.290 nan 0.000 0.556 220 L N 0.789 122.063 121.223 0.086 0.000 2.453 220 L HA 0.355 4.683 4.340 -0.019 0.000 0.272 220 L C 0.350 177.288 176.870 0.113 0.000 1.182 220 L CA 0.060 54.984 54.840 0.141 0.000 0.858 220 L CB 0.701 42.852 42.059 0.153 0.000 1.120 220 L HN 0.454 nan 8.230 nan 0.000 0.474 221 E N 3.918 124.187 120.200 0.114 0.000 2.356 221 E HA 0.472 4.811 4.350 -0.019 0.000 0.275 221 E C -2.631 174.007 176.600 0.064 0.000 0.904 221 E CA -2.016 54.428 56.400 0.074 0.000 0.757 221 E CB 2.240 31.972 29.700 0.052 0.000 1.232 221 E HN 0.132 nan 8.360 nan 0.000 0.442 222 P HA 0.007 nan 4.420 nan 0.000 0.267 222 P C 0.453 177.761 177.300 0.014 0.000 1.200 222 P CA -0.196 62.927 63.100 0.038 0.000 0.772 222 P CB 0.668 32.388 31.700 0.033 0.000 0.855 223 K N 2.717 123.116 120.400 -0.001 0.000 2.032 223 K HA -0.169 4.139 4.320 -0.019 0.000 0.218 223 K C 2.054 178.642 176.600 -0.020 0.000 1.054 223 K CA 2.539 58.810 56.287 -0.027 0.000 0.941 223 K CB -1.280 31.200 32.500 -0.034 0.000 0.720 223 K HN 0.706 nan 8.250 nan 0.000 0.449 224 G N 0.356 109.150 108.800 -0.009 0.000 2.559 224 G HA2 -0.179 3.770 3.960 -0.019 0.000 0.216 224 G HA3 -0.179 3.770 3.960 -0.019 0.000 0.216 224 G C 1.133 176.034 174.900 0.001 0.000 1.126 224 G CA 0.424 45.520 45.100 -0.006 0.000 0.778 224 G HN 0.480 nan 8.290 nan 0.000 0.543 225 E N -1.178 119.025 120.200 0.005 0.000 2.415 225 E HA 0.170 4.509 4.350 -0.019 0.000 0.197 225 E C 0.110 176.716 176.600 0.011 0.000 1.007 225 E CA -0.536 55.871 56.400 0.011 0.000 0.890 225 E CB 0.447 30.157 29.700 0.016 0.000 0.891 225 E HN 0.279 nan 8.360 nan 0.000 0.496 226 L N 1.697 122.923 121.223 0.005 0.000 2.305 226 L HA 0.230 4.559 4.340 -0.019 0.000 0.281 226 L C -0.740 176.131 176.870 0.002 0.000 1.085 226 L CA 0.133 54.975 54.840 0.003 0.000 0.813 226 L CB 1.081 43.136 42.059 -0.007 0.000 1.157 226 L HN -0.233 nan 8.230 nan 0.000 0.436 227 D N 3.948 124.353 120.400 0.008 0.000 2.425 227 D HA 0.224 4.852 4.640 -0.019 0.000 0.240 227 D C -0.675 175.622 176.300 -0.006 0.000 1.080 227 D CA -0.273 53.740 54.000 0.023 0.000 0.836 227 D CB 1.497 42.319 40.800 0.038 0.000 1.125 227 D HN 0.677 nan 8.370 nan 0.000 0.525 228 c N 4.386 122.955 118.600 -0.051 0.000 2.435 228 c HA 0.270 4.828 4.570 -0.019 0.000 0.326 228 c C 0.429 174.231 174.090 -0.481 0.000 1.328 228 c CA -0.319 55.880 56.329 -0.217 0.000 1.741 228 c CB -1.469 40.887 42.510 -0.258 0.000 1.998 228 c HN 0.483 nan 8.230 nan 0.000 0.585 229 H N 0.000 119.075 119.070 0.008 0.000 2.539 229 H HA 0.000 4.546 4.556 -0.016 0.000 0.296 229 H CA 0.000 56.053 56.048 0.009 0.000 1.023 229 H CB 0.000 29.767 29.762 0.008 0.000 1.292 229 H HN 0.000 nan 8.280 nan 0.000 0.496