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 1wwh_1_D DATA FIRST_RESID 170 DATA SEQUENCE LDDTWVTVFG FPQASASYIL LQFAQYGNIL KHVMSNTGNW MHIRYQSKLQ DATA SEQUENCE ARKALSKDGR IFGESIMIGV KPCIDKNVME 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 170 L HA 0.000 nan 4.340 nan 0.000 0.249 170 L C 0.000 177.046 176.870 0.293 0.000 1.165 170 L CA 0.000 54.949 54.840 0.182 0.000 0.813 170 L CB 0.000 42.161 42.059 0.171 0.000 0.961 171 D N 1.540 122.077 120.400 0.229 0.000 2.158 171 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 171 D C 1.245 177.706 176.300 0.269 0.000 0.995 171 D CA 2.189 56.333 54.000 0.240 0.000 0.846 171 D CB 0.234 41.095 40.800 0.102 0.000 0.941 171 D HN 0.621 nan 8.370 nan 0.000 0.456 172 D N 0.014 120.527 120.400 0.189 0.000 2.371 172 D HA -0.085 4.555 4.640 -0.001 0.000 0.234 172 D C 1.417 177.819 176.300 0.171 0.000 1.049 172 D CA 0.586 54.682 54.000 0.161 0.000 0.907 172 D CB -0.616 40.247 40.800 0.106 0.000 0.891 172 D HN 0.231 nan 8.370 nan 0.000 0.531 173 T N -5.214 109.457 114.554 0.195 0.000 3.054 173 T HA 0.171 4.520 4.350 -0.001 0.000 0.255 173 T C 0.077 174.838 174.700 0.101 0.000 1.035 173 T CA -0.700 61.474 62.100 0.123 0.000 0.941 173 T CB -0.395 68.487 68.868 0.023 0.000 1.026 173 T HN 0.052 nan 8.240 nan 0.000 0.533 174 W N 0.721 122.101 121.300 0.133 0.000 2.512 174 W HA 0.700 5.360 4.660 -0.000 0.000 0.335 174 W C -0.635 175.979 176.519 0.158 0.000 1.088 174 W CA -0.689 56.730 57.345 0.124 0.000 1.236 174 W CB 1.615 31.122 29.460 0.078 0.000 1.307 174 W HN -0.117 nan 8.180 nan 0.000 0.567 175 V N 1.928 122.139 119.914 0.495 0.000 3.087 175 V HA 0.576 4.696 4.120 -0.001 0.000 0.306 175 V C -0.667 175.645 176.094 0.363 0.000 1.187 175 V CA -0.831 61.692 62.300 0.372 0.000 0.999 175 V CB 2.681 34.727 31.823 0.371 0.000 1.049 175 V HN 0.473 nan 8.190 nan 0.000 0.431 176 T N 1.777 116.506 114.554 0.291 0.000 2.812 176 T HA 0.766 5.115 4.350 -0.001 0.000 0.282 176 T C -0.938 173.888 174.700 0.209 0.000 0.990 176 T CA -0.561 61.681 62.100 0.237 0.000 0.960 176 T CB 1.349 70.328 68.868 0.186 0.000 0.948 176 T HN 0.438 nan 8.240 nan 0.000 0.438 177 V N 5.692 125.668 119.914 0.103 0.000 2.481 177 V HA 0.788 4.908 4.120 -0.001 0.000 0.286 177 V C -0.255 176.021 176.094 0.303 0.000 1.042 177 V CA -0.715 61.573 62.300 -0.020 0.000 0.928 177 V CB 0.291 31.844 31.823 -0.451 0.000 0.986 177 V HN 0.955 nan 8.190 nan 0.000 0.462 178 F N 0.411 120.444 119.950 0.138 0.000 2.664 178 F HA 0.918 5.445 4.527 -0.001 0.000 0.317 178 F C 0.541 176.369 175.800 0.046 0.000 1.108 178 F CA -0.564 57.487 58.000 0.086 0.000 0.957 178 F CB 1.688 40.725 39.000 0.061 0.000 1.365 178 F HN 0.806 nan 8.300 nan 0.000 0.475 179 G N 0.541 109.376 108.800 0.057 0.000 2.131 179 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.201 179 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.201 179 G C -0.767 174.140 174.900 0.012 0.000 1.000 179 G CA -0.097 45.034 45.100 0.052 0.000 0.680 179 G HN 1.353 nan 8.290 nan 0.000 0.514 180 F N -0.608 119.381 119.950 0.064 0.000 2.577 180 F HA 0.909 5.436 4.527 -0.001 0.000 0.318 180 F C -2.127 173.693 175.800 0.032 0.000 1.065 180 F CA -3.255 54.769 58.000 0.040 0.000 0.929 180 F CB 1.106 40.117 39.000 0.019 0.000 1.237 180 F HN -0.006 nan 8.300 nan 0.000 0.468 181 P HA 0.115 nan 4.420 nan 0.000 0.277 181 P C -0.043 177.371 177.300 0.190 0.000 1.240 181 P CA -0.236 62.920 63.100 0.094 0.000 0.798 181 P CB 1.355 33.103 31.700 0.080 0.000 0.979 182 Q N 1.531 121.389 119.800 0.096 0.000 2.096 182 Q HA -0.228 4.112 4.340 -0.001 0.000 0.208 182 Q C 2.139 178.212 176.000 0.123 0.000 0.993 182 Q CA 2.518 58.388 55.803 0.111 0.000 0.862 182 Q CB -1.269 27.490 28.738 0.034 0.000 0.915 182 Q HN 0.672 nan 8.270 nan 0.000 0.416 183 A N 0.402 123.275 122.820 0.087 0.000 1.927 183 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 183 A C 2.273 179.904 177.584 0.080 0.000 1.185 183 A CA 2.088 54.164 52.037 0.065 0.000 0.639 183 A CB -0.508 18.518 19.000 0.043 0.000 0.820 183 A HN 0.316 nan 8.150 nan 0.000 0.451 184 S N -1.039 114.736 115.700 0.125 0.000 2.575 184 S HA 0.394 4.863 4.470 -0.001 0.000 0.215 184 S C 1.865 176.506 174.600 0.069 0.000 0.966 184 S CA 0.450 58.723 58.200 0.122 0.000 0.911 184 S CB -0.128 63.159 63.200 0.145 0.000 0.780 184 S HN 0.763 nan 8.310 nan 0.000 0.514 185 A N 1.786 124.653 122.820 0.078 0.000 1.873 185 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 185 A C 2.299 179.797 177.584 -0.143 0.000 1.193 185 A CA 2.189 54.164 52.037 -0.103 0.000 0.629 185 A CB -1.122 17.944 19.000 0.110 0.000 0.826 185 A HN 0.469 nan 8.150 nan 0.000 0.447 186 S N -1.929 113.759 115.700 -0.021 0.000 2.383 186 S HA -0.195 4.274 4.470 -0.001 0.000 0.229 186 S C 1.789 176.381 174.600 -0.013 0.000 1.030 186 S CA 1.612 59.802 58.200 -0.017 0.000 1.002 186 S CB -0.539 62.674 63.200 0.022 0.000 0.829 186 S HN 0.722 nan 8.310 nan 0.000 0.467 187 Y N 1.588 121.832 120.300 -0.094 0.000 2.263 187 Y HA -0.047 4.503 4.550 -0.001 0.000 0.292 187 Y C 1.822 177.664 175.900 -0.095 0.000 1.130 187 Y CA 1.072 59.131 58.100 -0.068 0.000 1.179 187 Y CB -0.129 38.312 38.460 -0.031 0.000 0.998 187 Y HN 0.127 nan 8.280 nan 0.000 0.532 188 I N -0.055 120.370 120.570 -0.242 0.000 2.286 188 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 188 I C 2.286 178.236 176.117 -0.279 0.000 1.104 188 I CA 0.915 61.977 61.300 -0.397 0.000 1.397 188 I CB -1.381 36.184 38.000 -0.724 0.000 1.072 188 I HN 0.364 nan 8.210 nan 0.000 0.417 189 L N 0.758 121.817 121.223 -0.274 0.000 2.079 189 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 189 L C 2.329 179.113 176.870 -0.143 0.000 1.081 189 L CA 1.747 56.475 54.840 -0.186 0.000 0.752 189 L CB -0.653 41.289 42.059 -0.195 0.000 0.896 189 L HN 0.123 nan 8.230 nan 0.000 0.433 190 L N -1.260 119.851 121.223 -0.187 0.000 2.141 190 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 190 L C 2.594 179.323 176.870 -0.236 0.000 1.094 190 L CA 0.725 55.452 54.840 -0.190 0.000 0.763 190 L CB -0.420 41.532 42.059 -0.177 0.000 0.908 190 L HN 0.384 nan 8.230 nan 0.000 0.437 191 Q N -0.585 119.047 119.800 -0.279 0.000 2.079 191 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 191 Q C 2.073 177.810 176.000 -0.437 0.000 0.974 191 Q CA 1.632 57.267 55.803 -0.281 0.000 0.840 191 Q CB -0.336 28.336 28.738 -0.109 0.000 0.898 191 Q HN 0.444 nan 8.270 nan 0.000 0.430 192 F N 0.455 120.236 119.950 -0.282 0.000 2.661 192 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 192 F C 2.103 177.831 175.800 -0.120 0.000 1.137 192 F CA 0.453 58.371 58.000 -0.137 0.000 1.454 192 F CB -0.068 39.001 39.000 0.114 0.000 1.103 192 F HN 0.024 nan 8.300 nan 0.000 0.577 193 A N 0.142 122.917 122.820 -0.076 0.000 2.121 193 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 193 A C 2.038 179.551 177.584 -0.119 0.000 1.154 193 A CA 1.172 53.178 52.037 -0.052 0.000 0.679 193 A CB -0.700 18.240 19.000 -0.100 0.000 0.795 193 A HN 0.567 nan 8.150 nan 0.000 0.458 194 Q N -1.825 117.765 119.800 -0.350 0.000 2.365 194 Q HA 0.063 4.402 4.340 -0.001 0.000 0.203 194 Q C 0.647 176.464 176.000 -0.305 0.000 0.929 194 Q CA 0.413 56.011 55.803 -0.341 0.000 0.948 194 Q CB -0.368 28.138 28.738 -0.387 0.000 1.043 194 Q HN 0.815 nan 8.270 nan 0.000 0.505 195 Y N 0.074 120.339 120.300 -0.057 0.000 2.458 195 Y HA 0.415 4.965 4.550 -0.001 0.000 0.254 195 Y C 1.178 176.944 175.900 -0.223 0.000 1.120 195 Y CA -0.298 57.700 58.100 -0.170 0.000 1.282 195 Y CB 1.286 39.589 38.460 -0.262 0.000 1.109 195 Y HN 0.288 nan 8.280 nan 0.000 0.526 196 G N -0.099 108.734 108.800 0.055 0.000 2.341 196 G HA2 0.078 4.038 3.960 -0.001 0.000 0.299 196 G HA3 0.078 4.038 3.960 -0.001 0.000 0.299 196 G C -2.025 173.014 174.900 0.232 0.000 1.274 196 G CA -1.065 44.074 45.100 0.065 0.000 0.853 196 G HN -0.097 nan 8.290 nan 0.000 0.493 197 N N 0.260 119.100 118.700 0.233 0.000 2.462 197 N HA 0.461 5.201 4.740 -0.001 0.000 0.242 197 N C 0.008 175.588 175.510 0.117 0.000 1.010 197 N CA -0.420 52.713 53.050 0.138 0.000 0.939 197 N CB 0.503 39.030 38.487 0.067 0.000 1.127 197 N HN 0.389 nan 8.380 nan 0.000 0.509 198 I N 4.445 125.021 120.570 0.010 0.000 2.389 198 I HA -0.042 4.128 4.170 -0.001 0.000 0.295 198 I C 0.682 176.725 176.117 -0.125 0.000 1.117 198 I CA -0.310 60.890 61.300 -0.167 0.000 1.317 198 I CB 0.496 38.367 38.000 -0.216 0.000 1.431 198 I HN 0.437 nan 8.210 nan 0.000 0.521 199 L N 5.711 126.843 121.223 -0.151 0.000 2.418 199 L HA 0.175 4.515 4.340 -0.001 0.000 0.218 199 L C 0.731 177.546 176.870 -0.091 0.000 1.125 199 L CA 1.065 55.841 54.840 -0.106 0.000 0.835 199 L CB -1.126 40.864 42.059 -0.114 0.000 0.953 199 L HN 0.544 nan 8.230 nan 0.000 0.454 200 K N -0.501 119.816 120.400 -0.138 0.000 2.622 200 K HA 0.313 4.632 4.320 -0.001 0.000 0.273 200 K C -1.673 174.955 176.600 0.047 0.000 0.957 200 K CA -0.638 55.640 56.287 -0.016 0.000 0.861 200 K CB 1.214 33.688 32.500 -0.042 0.000 1.405 200 K HN 0.137 nan 8.250 nan 0.000 0.406 201 H N 0.255 119.332 119.070 0.012 0.000 2.974 201 H HA 0.565 5.121 4.556 -0.001 0.000 0.366 201 H C -1.784 173.640 175.328 0.161 0.000 1.155 201 H CA -0.768 55.327 56.048 0.079 0.000 1.186 201 H CB 1.516 31.277 29.762 -0.001 0.000 1.799 201 H HN 0.179 nan 8.280 nan 0.000 0.541 202 V N 4.608 124.620 119.914 0.164 0.000 2.447 202 V HA 0.291 4.411 4.120 -0.001 0.000 0.292 202 V C 0.150 176.337 176.094 0.154 0.000 1.021 202 V CA -0.550 61.812 62.300 0.103 0.000 0.850 202 V CB 1.278 33.238 31.823 0.227 0.000 1.005 202 V HN 0.742 nan 8.190 nan 0.000 0.426 203 M N 2.646 122.280 119.600 0.058 0.000 2.423 203 M HA 0.477 4.957 4.480 -0.001 0.000 0.335 203 M C 0.210 176.497 176.300 -0.023 0.000 1.177 203 M CA -0.259 55.074 55.300 0.054 0.000 1.038 203 M CB 1.905 34.551 32.600 0.077 0.000 1.641 203 M HN 0.567 nan 8.290 nan 0.000 0.455 204 S N 1.071 116.675 115.700 -0.160 0.000 2.499 204 S HA 0.215 4.685 4.470 -0.001 0.000 0.279 204 S C 1.000 175.444 174.600 -0.260 0.000 1.219 204 S CA -0.740 57.287 58.200 -0.288 0.000 1.062 204 S CB 0.304 63.057 63.200 -0.744 0.000 0.978 204 S HN 0.839 nan 8.310 nan 0.000 0.489 205 N N 3.041 121.636 118.700 -0.176 0.000 2.396 205 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 205 N C 1.509 176.916 175.510 -0.173 0.000 1.028 205 N CA 1.096 54.066 53.050 -0.133 0.000 0.893 205 N CB -0.177 38.262 38.487 -0.081 0.000 0.967 205 N HN 0.604 nan 8.380 nan 0.000 0.440 206 T N -0.270 114.140 114.554 -0.241 0.000 2.980 206 T HA 0.190 4.539 4.350 -0.001 0.000 0.239 206 T C 1.174 175.632 174.700 -0.403 0.000 1.011 206 T CA 0.405 62.357 62.100 -0.247 0.000 1.171 206 T CB -0.529 68.234 68.868 -0.176 0.000 0.873 206 T HN 0.220 nan 8.240 nan 0.000 0.431 207 G N 1.970 110.298 108.800 -0.787 0.000 2.621 207 G HA2 0.315 4.274 3.960 -0.001 0.000 0.271 207 G HA3 0.315 4.274 3.960 -0.001 0.000 0.271 207 G C 0.055 174.403 174.900 -0.920 0.000 1.236 207 G CA -0.337 44.007 45.100 -1.259 0.000 0.958 207 G HN 0.648 nan 8.290 nan 0.000 0.512 208 N N -0.721 117.626 118.700 -0.588 0.000 2.920 208 N HA 0.216 4.955 4.740 -0.001 0.000 0.310 208 N C -1.017 174.237 175.510 -0.426 0.000 1.384 208 N CA -0.722 52.033 53.050 -0.493 0.000 1.083 208 N CB -0.071 38.243 38.487 -0.288 0.000 1.389 208 N HN 0.677 nan 8.380 nan 0.000 0.521 209 W N 0.314 121.409 121.300 -0.342 0.000 3.248 209 W HA 0.616 5.276 4.660 -0.001 0.000 0.311 209 W C -1.295 175.199 176.519 -0.041 0.000 1.258 209 W CA -1.236 56.020 57.345 -0.150 0.000 1.191 209 W CB 0.579 29.973 29.460 -0.110 0.000 1.389 209 W HN 0.029 nan 8.180 nan 0.000 0.561 210 M N 2.089 121.873 119.600 0.308 0.000 2.619 210 M HA 0.597 5.077 4.480 -0.001 0.000 0.297 210 M C -1.650 174.649 176.300 -0.002 0.000 1.229 210 M CA -0.844 54.539 55.300 0.139 0.000 0.860 210 M CB 2.717 35.436 32.600 0.199 0.000 1.741 210 M HN 0.559 nan 8.290 nan 0.000 0.462 211 H N 2.331 121.592 119.070 0.318 0.000 2.466 211 H HA 0.649 5.204 4.556 -0.001 0.000 0.338 211 H C -1.222 174.342 175.328 0.393 0.000 1.091 211 H CA -0.440 55.827 56.048 0.365 0.000 1.207 211 H CB 1.957 31.917 29.762 0.330 0.000 1.466 211 H HN 0.682 nan 8.280 nan 0.000 0.493 212 I N 2.647 123.465 120.570 0.413 0.000 2.498 212 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 212 I C 0.092 176.035 176.117 -0.290 0.000 1.032 212 I CA -0.574 60.742 61.300 0.026 0.000 1.073 212 I CB 2.308 40.220 38.000 -0.147 0.000 1.251 212 I HN 0.240 nan 8.210 nan 0.000 0.426 213 R N 5.887 125.895 120.500 -0.819 0.000 2.310 213 R HA 0.447 4.787 4.340 -0.001 0.000 0.324 213 R C -1.525 174.349 176.300 -0.709 0.000 0.955 213 R CA -0.467 54.898 56.100 -1.225 0.000 0.830 213 R CB 1.089 30.090 30.300 -2.165 0.000 1.154 213 R HN 0.440 nan 8.270 nan 0.000 0.458 214 Y N 1.180 121.310 120.300 -0.283 0.000 2.408 214 Y HA 0.045 4.595 4.550 -0.000 0.000 0.324 214 Y C 1.779 177.596 175.900 -0.138 0.000 1.302 214 Y CA -0.143 57.875 58.100 -0.135 0.000 1.384 214 Y CB 0.934 39.371 38.460 -0.037 0.000 1.367 214 Y HN 0.551 nan 8.280 nan 0.000 0.525 215 Q N 0.394 120.270 119.800 0.128 0.000 2.137 215 Q HA 0.000 4.340 4.340 -0.001 0.000 0.198 215 Q C -0.280 175.748 176.000 0.047 0.000 0.960 215 Q CA 1.000 56.831 55.803 0.046 0.000 0.847 215 Q CB 0.212 28.975 28.738 0.043 0.000 0.915 215 Q HN 0.678 nan 8.270 nan 0.000 0.448 216 S N -1.377 114.363 115.700 0.066 0.000 2.568 216 S HA 0.291 4.761 4.470 -0.001 0.000 0.293 216 S C 0.068 174.694 174.600 0.042 0.000 1.089 216 S CA -0.900 57.323 58.200 0.040 0.000 0.945 216 S CB 1.721 64.931 63.200 0.016 0.000 1.077 216 S HN 0.271 nan 8.310 nan 0.000 0.485 217 K N 0.287 120.711 120.400 0.039 0.000 2.211 217 K HA -0.032 4.288 4.320 -0.001 0.000 0.204 217 K C 1.302 177.907 176.600 0.009 0.000 1.047 217 K CA 0.881 57.194 56.287 0.044 0.000 0.935 217 K CB -0.215 32.311 32.500 0.043 0.000 0.728 217 K HN 0.628 nan 8.250 nan 0.000 0.452 218 L N 1.305 122.519 121.223 -0.015 0.000 2.141 218 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 218 L C 2.148 178.957 176.870 -0.102 0.000 1.094 218 L CA 1.649 56.462 54.840 -0.044 0.000 0.763 218 L CB -0.663 41.374 42.059 -0.037 0.000 0.908 218 L HN 0.403 nan 8.230 nan 0.000 0.437 219 Q N -0.930 118.782 119.800 -0.148 0.000 2.049 219 Q HA -0.101 4.238 4.340 -0.001 0.000 0.198 219 Q C 2.300 178.021 176.000 -0.466 0.000 0.971 219 Q CA 1.407 57.000 55.803 -0.349 0.000 0.833 219 Q CB -0.147 28.332 28.738 -0.431 0.000 0.896 219 Q HN 0.502 nan 8.270 nan 0.000 0.434 220 A N 1.673 124.356 122.820 -0.227 0.000 1.908 220 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 220 A C 2.048 179.630 177.584 -0.003 0.000 1.181 220 A CA 1.454 53.505 52.037 0.024 0.000 0.627 220 A CB -0.491 18.629 19.000 0.200 0.000 0.818 220 A HN 0.203 nan 8.150 nan 0.000 0.445 221 R N -0.907 119.571 120.500 -0.035 0.000 2.152 221 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 221 R C 2.216 178.462 176.300 -0.091 0.000 1.117 221 R CA 1.602 57.683 56.100 -0.033 0.000 0.981 221 R CB -0.133 30.150 30.300 -0.029 0.000 0.870 221 R HN 0.500 nan 8.270 nan 0.000 0.451 222 K N 0.743 121.039 120.400 -0.173 0.000 2.076 222 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 222 K C 1.771 178.121 176.600 -0.417 0.000 1.051 222 K CA 1.486 57.605 56.287 -0.278 0.000 0.949 222 K CB -0.188 32.135 32.500 -0.296 0.000 0.726 222 K HN 0.077 nan 8.250 nan 0.000 0.443 223 A N 0.791 123.431 122.820 -0.300 0.000 1.898 223 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 223 A C 1.937 179.564 177.584 0.071 0.000 1.181 223 A CA 1.288 53.267 52.037 -0.097 0.000 0.620 223 A CB -0.640 18.633 19.000 0.455 0.000 0.819 223 A HN 0.296 nan 8.150 nan 0.000 0.442 224 L N 0.970 122.235 121.223 0.069 0.000 2.127 224 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 224 L C 2.798 179.689 176.870 0.034 0.000 1.089 224 L CA 2.361 57.254 54.840 0.089 0.000 0.757 224 L CB -1.214 40.890 42.059 0.075 0.000 0.899 224 L HN 0.634 nan 8.230 nan 0.000 0.434 225 S N -1.860 113.810 115.700 -0.049 0.000 2.555 225 S HA -0.083 4.386 4.470 -0.001 0.000 0.230 225 S C 1.547 176.120 174.600 -0.045 0.000 0.978 225 S CA 0.353 58.519 58.200 -0.058 0.000 0.934 225 S CB -0.199 62.937 63.200 -0.106 0.000 0.766 225 S HN 0.283 nan 8.310 nan 0.000 0.533 226 K N 1.471 121.860 120.400 -0.019 0.000 2.444 226 K HA 0.192 4.512 4.320 -0.001 0.000 0.193 226 K C -0.090 176.624 176.600 0.191 0.000 1.024 226 K CA -0.004 56.336 56.287 0.089 0.000 1.077 226 K CB -0.529 32.065 32.500 0.156 0.000 0.833 226 K HN 0.436 nan 8.250 nan 0.000 0.517 227 D N 1.110 121.584 120.400 0.124 0.000 2.487 227 D HA 0.056 4.695 4.640 -0.001 0.000 0.243 227 D C 1.047 177.396 176.300 0.082 0.000 1.154 227 D CA 1.387 55.441 54.000 0.089 0.000 0.876 227 D CB 0.261 41.109 40.800 0.080 0.000 1.161 227 D HN 0.436 nan 8.370 nan 0.000 0.478 228 G N 3.331 112.173 108.800 0.071 0.000 2.148 228 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 228 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 228 G C 0.436 175.397 174.900 0.102 0.000 0.981 228 G CA 0.353 45.499 45.100 0.078 0.000 0.670 228 G HN 0.614 nan 8.290 nan 0.000 0.528 229 R N -0.923 119.673 120.500 0.159 0.000 2.782 229 R HA 0.768 5.107 4.340 -0.001 0.000 0.258 229 R C 0.320 176.747 176.300 0.211 0.000 1.055 229 R CA -0.989 55.186 56.100 0.124 0.000 1.065 229 R CB 1.221 31.546 30.300 0.042 0.000 1.172 229 R HN 0.209 nan 8.270 nan 0.000 0.510 230 I N 1.602 122.230 120.570 0.097 0.000 2.353 230 I HA 0.239 4.409 4.170 -0.001 0.000 0.293 230 I C -0.746 175.418 176.117 0.080 0.000 0.992 230 I CA -0.323 61.074 61.300 0.162 0.000 1.268 230 I CB 0.756 38.812 38.000 0.092 0.000 1.387 230 I HN 0.271 nan 8.210 nan 0.000 0.478 231 F N 4.493 124.527 119.950 0.139 0.000 2.347 231 F HA 0.479 5.006 4.527 -0.000 0.000 0.366 231 F C 1.157 177.079 175.800 0.203 0.000 1.107 231 F CA -0.284 57.832 58.000 0.195 0.000 1.058 231 F CB 0.936 40.097 39.000 0.268 0.000 1.236 231 F HN 0.778 nan 8.300 nan 0.000 0.456 232 G N 3.286 112.227 108.800 0.235 0.000 2.704 232 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.344 232 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.344 232 G C 0.922 175.871 174.900 0.082 0.000 1.200 232 G CA 0.654 45.841 45.100 0.145 0.000 0.962 232 G HN 0.700 nan 8.290 nan 0.000 0.552 233 E N 1.493 121.710 120.200 0.028 0.000 2.435 233 E HA 0.305 4.655 4.350 -0.001 0.000 0.210 233 E C 0.773 177.403 176.600 0.049 0.000 1.321 233 E CA 0.651 57.053 56.400 0.004 0.000 1.073 233 E CB -0.689 28.976 29.700 -0.060 0.000 1.086 233 E HN 0.835 nan 8.360 nan 0.000 0.512 234 S N -0.140 115.607 115.700 0.077 0.000 3.711 234 S HA -0.182 4.287 4.470 -0.001 0.000 0.374 234 S C -0.065 174.603 174.600 0.113 0.000 0.969 234 S CA 0.427 58.678 58.200 0.085 0.000 1.198 234 S CB -1.438 61.795 63.200 0.057 0.000 0.903 234 S HN 0.442 nan 8.310 nan 0.000 0.493 235 I N 1.464 122.137 120.570 0.172 0.000 2.405 235 I HA 0.322 4.492 4.170 -0.001 0.000 0.280 235 I C 0.224 176.487 176.117 0.244 0.000 1.027 235 I CA -0.202 61.216 61.300 0.197 0.000 1.161 235 I CB 1.340 39.480 38.000 0.233 0.000 1.300 235 I HN 0.385 nan 8.210 nan 0.000 0.463 236 M N 6.814 126.523 119.600 0.182 0.000 2.143 236 M HA 0.376 4.855 4.480 -0.001 0.000 0.348 236 M C -0.795 175.586 176.300 0.135 0.000 1.375 236 M CA -0.085 55.321 55.300 0.177 0.000 1.124 236 M CB 0.440 33.112 32.600 0.120 0.000 1.669 236 M HN 0.383 nan 8.290 nan 0.000 0.469 237 I N 3.948 124.612 120.570 0.157 0.000 2.488 237 I HA 0.496 4.665 4.170 -0.001 0.000 0.299 237 I C 0.706 176.701 176.117 -0.203 0.000 0.984 237 I CA -0.334 60.951 61.300 -0.024 0.000 1.250 237 I CB 1.339 39.286 38.000 -0.088 0.000 1.389 237 I HN 0.764 nan 8.210 nan 0.000 0.488 238 G N 4.161 112.532 108.800 -0.716 0.000 2.420 238 G HA2 0.637 4.597 3.960 -0.001 0.000 0.331 238 G HA3 0.637 4.597 3.960 -0.001 0.000 0.331 238 G C -1.283 173.082 174.900 -0.891 0.000 1.168 238 G CA -0.334 44.080 45.100 -1.144 0.000 0.936 238 G HN 0.349 nan 8.290 nan 0.000 0.479 239 V N 1.800 121.574 119.914 -0.233 0.000 2.612 239 V HA 0.589 4.709 4.120 -0.001 0.000 0.301 239 V C -0.319 175.906 176.094 0.218 0.000 1.059 239 V CA -0.923 61.411 62.300 0.058 0.000 0.886 239 V CB 1.552 33.467 31.823 0.152 0.000 1.007 239 V HN 1.047 nan 8.190 nan 0.000 0.426 240 K N 3.687 124.259 120.400 0.288 0.000 2.482 240 K HA 0.792 5.111 4.320 -0.001 0.000 0.257 240 K C -3.285 173.427 176.600 0.187 0.000 0.969 240 K CA -2.222 54.200 56.287 0.224 0.000 0.842 240 K CB 2.753 35.382 32.500 0.215 0.000 1.359 240 K HN 0.301 nan 8.250 nan 0.000 0.441 241 P HA -0.003 nan 4.420 nan 0.000 0.268 241 P C -0.373 177.011 177.300 0.139 0.000 1.205 241 P CA -0.542 62.649 63.100 0.151 0.000 0.771 241 P CB 0.508 32.275 31.700 0.110 0.000 0.858 242 C N 5.053 124.462 119.300 0.182 0.000 2.629 242 C HA 0.286 4.745 4.460 -0.001 0.000 0.410 242 C C 1.625 176.617 174.990 0.003 0.000 1.339 242 C CA -0.028 59.069 59.018 0.131 0.000 1.810 242 C CB -2.102 25.756 27.740 0.196 0.000 2.549 242 C HN 0.653 nan 8.230 nan 0.000 0.589 243 I N 1.848 122.386 120.570 -0.054 0.000 4.154 243 I HA 0.295 4.465 4.170 -0.001 0.000 0.334 243 I C 0.410 176.435 176.117 -0.153 0.000 1.371 243 I CA -0.012 61.232 61.300 -0.093 0.000 1.110 243 I CB -0.297 37.658 38.000 -0.074 0.000 1.085 243 I HN 0.474 nan 8.210 nan 0.000 0.398 244 D N 3.338 123.603 120.400 -0.224 0.000 2.383 244 D HA 0.066 4.706 4.640 -0.001 0.000 0.245 244 D C 0.793 176.898 176.300 -0.325 0.000 1.263 244 D CA 0.216 54.050 54.000 -0.276 0.000 0.936 244 D CB 1.066 41.625 40.800 -0.401 0.000 1.053 244 D HN 0.284 nan 8.370 nan 0.000 0.507 245 K N 2.479 122.744 120.400 -0.225 0.000 2.362 245 K HA -0.055 4.264 4.320 -0.001 0.000 0.200 245 K C 1.441 177.914 176.600 -0.213 0.000 1.046 245 K CA 0.507 56.668 56.287 -0.210 0.000 0.952 245 K CB 0.311 32.730 32.500 -0.135 0.000 0.753 245 K HN 0.413 nan 8.250 nan 0.000 0.466 246 N N 0.521 119.101 118.700 -0.200 0.000 2.135 246 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 246 N C 1.924 177.304 175.510 -0.217 0.000 1.027 246 N CA 1.051 54.003 53.050 -0.164 0.000 0.849 246 N CB -0.211 38.205 38.487 -0.117 0.000 1.002 246 N HN -0.058 nan 8.380 nan 0.000 0.425 247 V N 2.464 122.181 119.914 -0.327 0.000 2.261 247 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 247 V C 2.471 178.229 176.094 -0.560 0.000 1.047 247 V CA 1.569 63.614 62.300 -0.425 0.000 1.015 247 V CB -0.491 30.937 31.823 -0.658 0.000 0.642 247 V HN 0.246 nan 8.190 nan 0.000 0.446 248 M N -1.573 117.559 119.600 -0.780 0.000 2.175 248 M HA -0.023 4.456 4.480 -0.001 0.000 0.264 248 M C 0.758 176.888 176.300 -0.283 0.000 1.063 248 M CA 1.171 55.977 55.300 -0.823 0.000 1.119 248 M CB -0.240 31.847 32.600 -0.855 0.000 1.377 248 M HN 0.443 nan 8.290 nan 0.000 0.415 249 E N 0.000 120.062 120.200 -0.230 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 249 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 249 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440