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 2cdr_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.586 177.584 0.004 0.000 1.274 175 A CA 0.000 52.039 52.037 0.003 0.000 0.836 175 A CB 0.000 19.002 19.000 0.002 0.000 0.831 176 S N -0.595 115.108 115.700 0.004 0.000 2.579 176 S HA 0.973 5.442 4.470 -0.000 0.000 0.272 176 S C -0.207 174.396 174.600 0.004 0.000 1.141 176 S CA -0.110 58.093 58.200 0.005 0.000 0.843 176 S CB 1.455 64.658 63.200 0.005 0.000 1.122 176 S HN 2.564 nan 8.310 nan 0.000 0.468 177 G N -0.411 108.392 108.800 0.005 0.000 2.649 177 G HA2 0.559 4.519 3.960 -0.000 0.000 0.290 177 G HA3 0.559 4.519 3.960 -0.000 0.000 0.290 177 G C 0.298 175.201 174.900 0.006 0.000 1.426 177 G CA -0.158 44.945 45.100 0.005 0.000 0.794 177 G HN 1.656 nan 8.290 nan 0.000 0.483 178 V N -2.286 117.631 119.914 0.006 0.000 3.306 178 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 178 V C 1.026 177.124 176.094 0.008 0.000 1.149 178 V CA 1.931 64.235 62.300 0.007 0.000 1.143 178 V CB -0.196 31.631 31.823 0.006 0.000 0.767 178 V HN 0.598 nan 8.190 nan 0.000 0.476 179 D N 0.254 120.658 120.400 0.007 0.000 2.538 179 D HA 0.177 4.816 4.640 -0.000 0.000 0.231 179 D C 0.140 176.444 176.300 0.006 0.000 1.229 179 D CA -0.004 54.000 54.000 0.007 0.000 0.828 179 D CB -0.086 40.717 40.800 0.005 0.000 1.035 179 D HN 0.729 nan 8.370 nan 0.000 0.495 180 D N -0.922 119.481 120.400 0.006 0.000 2.559 180 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 180 D C -0.426 175.878 176.300 0.008 0.000 1.135 180 D CA -0.570 53.431 54.000 0.003 0.000 0.955 180 D CB 1.221 42.020 40.800 -0.001 0.000 1.442 180 D HN -0.188 nan 8.370 nan 0.000 0.471 181 D N -0.096 120.305 120.400 0.001 0.000 2.737 181 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 181 D C -0.435 175.890 176.300 0.042 0.000 1.157 181 D CA 0.366 54.374 54.000 0.013 0.000 0.694 181 D CB -0.643 40.166 40.800 0.015 0.000 1.021 181 D HN 0.308 nan 8.370 nan 0.000 0.420 182 M N 0.329 119.962 119.600 0.055 0.000 2.243 182 M HA 0.361 4.841 4.480 -0.000 0.000 0.341 182 M C 1.875 178.257 176.300 0.136 0.000 1.130 182 M CA 0.408 55.755 55.300 0.079 0.000 1.162 182 M CB 0.567 33.212 32.600 0.075 0.000 1.497 182 M HN 0.218 nan 8.290 nan 0.000 0.456 183 A N 2.581 125.452 122.820 0.085 0.000 1.877 183 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 183 A C 0.765 178.364 177.584 0.024 0.000 1.186 183 A CA 1.025 53.096 52.037 0.056 0.000 0.620 183 A CB -0.423 18.587 19.000 0.017 0.000 0.822 183 A HN 0.790 nan 8.150 nan 0.000 0.443 184 C N 1.056 120.380 119.300 0.041 0.000 2.281 184 C HA 0.418 4.878 4.460 -0.000 0.000 0.336 184 C C 0.084 175.153 174.990 0.132 0.000 1.217 184 C CA -0.750 58.275 59.018 0.012 0.000 1.730 184 C CB -1.726 26.020 27.740 0.010 0.000 2.338 184 C HN 0.532 nan 8.230 nan 0.000 0.521 185 H N 2.501 121.574 119.070 0.005 0.000 2.848 185 H HA 0.270 4.826 4.556 -0.000 0.000 0.317 185 H C 0.112 175.444 175.328 0.007 0.000 1.046 185 H CA 0.195 56.246 56.048 0.006 0.000 1.470 185 H CB 0.780 30.545 29.762 0.004 0.000 1.483 185 H HN 0.601 nan 8.280 nan 0.000 0.548 186 K N 3.155 123.630 120.400 0.125 0.000 2.480 186 K HA 0.522 4.842 4.320 -0.000 0.000 0.258 186 K C -0.752 175.878 176.600 0.050 0.000 0.990 186 K CA -0.890 55.441 56.287 0.073 0.000 0.857 186 K CB 2.760 35.294 32.500 0.055 0.000 1.384 186 K HN 0.524 nan 8.250 nan 0.000 0.446 187 I N -1.929 118.668 120.570 0.044 0.000 2.934 187 I HA 0.555 4.724 4.170 -0.000 0.000 0.306 187 I C -2.635 173.510 176.117 0.047 0.000 1.110 187 I CA -2.669 58.654 61.300 0.038 0.000 1.019 187 I CB 1.522 39.544 38.000 0.036 0.000 1.227 187 I HN 0.299 nan 8.210 nan 0.000 0.434 188 P HA 0.084 nan 4.420 nan 0.000 0.268 188 P C 0.955 178.305 177.300 0.084 0.000 1.205 188 P CA -0.555 62.580 63.100 0.059 0.000 0.771 188 P CB 1.005 32.740 31.700 0.058 0.000 0.858 189 V N -0.310 119.653 119.914 0.081 0.000 2.970 189 V HA -0.090 4.029 4.120 -0.000 0.000 0.260 189 V C 1.128 177.328 176.094 0.178 0.000 1.100 189 V CA 1.404 63.772 62.300 0.113 0.000 1.122 189 V CB -0.816 31.055 31.823 0.081 0.000 0.721 189 V HN 0.403 nan 8.190 nan 0.000 0.483 190 E N 1.113 121.391 120.200 0.131 0.000 2.474 190 E HA 0.401 4.751 4.350 -0.000 0.000 0.195 190 E C 1.102 177.877 176.600 0.291 0.000 1.039 190 E CA 0.610 57.081 56.400 0.118 0.000 0.881 190 E CB 0.609 30.314 29.700 0.009 0.000 0.970 190 E HN 0.771 nan 8.360 nan 0.000 0.486 191 A N 1.459 124.429 122.820 0.250 0.000 2.332 191 A HA 0.184 4.504 4.320 -0.000 0.000 0.258 191 A C 0.266 177.985 177.584 0.225 0.000 1.087 191 A CA -0.097 52.065 52.037 0.208 0.000 0.802 191 A CB 0.269 19.334 19.000 0.109 0.000 1.042 191 A HN 0.209 nan 8.150 nan 0.000 0.489 192 D N -1.581 118.894 120.400 0.126 0.000 3.017 192 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 192 D C -0.826 175.401 176.300 -0.121 0.000 1.141 192 D CA 1.339 55.331 54.000 -0.012 0.000 0.848 192 D CB -1.681 39.062 40.800 -0.095 0.000 1.102 192 D HN 0.403 nan 8.370 nan 0.000 0.427 193 F N 0.129 120.065 119.950 -0.022 0.000 2.492 193 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 193 F C 0.474 176.208 175.800 -0.111 0.000 1.079 193 F CA -0.912 57.017 58.000 -0.118 0.000 0.967 193 F CB 1.848 40.789 39.000 -0.099 0.000 1.169 193 F HN -0.112 nan 8.300 nan 0.000 0.472 194 L N 3.570 124.754 121.223 -0.065 0.000 2.438 194 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 194 L C -1.940 174.827 176.870 -0.171 0.000 0.972 194 L CA -0.525 54.322 54.840 0.011 0.000 0.831 194 L CB 1.300 43.424 42.059 0.108 0.000 1.273 194 L HN 0.499 nan 8.230 nan 0.000 0.405 195 Y N 3.944 124.269 120.300 0.042 0.000 2.334 195 Y HA 0.653 5.203 4.550 -0.000 0.000 0.336 195 Y C 0.348 176.146 175.900 -0.171 0.000 0.960 195 Y CA -0.764 57.241 58.100 -0.158 0.000 1.164 195 Y CB 1.956 40.212 38.460 -0.340 0.000 1.155 195 Y HN 0.616 nan 8.280 nan 0.000 0.478 196 A N 4.460 127.277 122.820 -0.005 0.000 2.444 196 A HA 0.525 4.845 4.320 -0.000 0.000 0.332 196 A C -1.340 176.247 177.584 0.004 0.000 1.430 196 A CA -0.497 51.613 52.037 0.122 0.000 0.975 196 A CB -0.611 18.585 19.000 0.327 0.000 1.147 196 A HN 0.681 nan 8.150 nan 0.000 0.524 197 Y N 1.271 121.547 120.300 -0.039 0.000 2.299 197 Y HA 0.211 4.761 4.550 -0.000 0.000 0.326 197 Y C 1.885 177.325 175.900 -0.767 0.000 1.164 197 Y CA 0.530 58.487 58.100 -0.237 0.000 1.234 197 Y CB 1.450 39.832 38.460 -0.131 0.000 1.219 197 Y HN 0.771 nan 8.280 nan 0.000 0.497 198 S N -0.402 114.855 115.700 -0.740 0.000 2.453 198 S HA -0.003 4.466 4.470 -0.000 0.000 0.231 198 S C 0.715 175.058 174.600 -0.430 0.000 1.005 198 S CA 0.932 58.452 58.200 -1.134 0.000 0.949 198 S CB -0.047 62.899 63.200 -0.423 0.000 0.774 198 S HN 0.685 nan 8.310 nan 0.000 0.510 199 T N 0.044 114.473 114.554 -0.209 0.000 2.816 199 T HA 0.655 5.005 4.350 -0.000 0.000 0.299 199 T C -0.952 173.689 174.700 -0.099 0.000 1.230 199 T CA -0.235 61.806 62.100 -0.098 0.000 1.007 199 T CB 1.396 70.248 68.868 -0.026 0.000 1.289 199 T HN 0.470 nan 8.240 nan 0.000 0.508 200 A N 2.466 125.220 122.820 -0.109 0.000 2.366 200 A HA 0.623 4.943 4.320 -0.000 0.000 0.249 200 A C -2.435 175.134 177.584 -0.026 0.000 1.084 200 A CA -0.992 50.976 52.037 -0.115 0.000 0.794 200 A CB -0.665 18.187 19.000 -0.246 0.000 1.034 200 A HN 0.629 nan 8.150 nan 0.000 0.491 201 P HA 0.258 nan 4.420 nan 0.000 0.264 201 P C 0.938 178.264 177.300 0.042 0.000 1.193 201 P CA 1.918 64.963 63.100 -0.092 0.000 0.763 201 P CB 0.578 32.204 31.700 -0.123 0.000 0.810 202 G N 0.948 109.712 108.800 -0.061 0.000 2.179 202 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 202 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 202 G C -0.279 174.461 174.900 -0.266 0.000 0.977 202 G CA -0.283 44.725 45.100 -0.153 0.000 0.641 202 G HN 0.430 nan 8.290 nan 0.000 0.533 203 Y N -0.666 119.531 120.300 -0.171 0.000 2.528 203 Y HA 0.699 5.248 4.550 -0.000 0.000 0.335 203 Y C 0.901 176.699 175.900 -0.169 0.000 1.093 203 Y CA -1.395 56.617 58.100 -0.146 0.000 1.134 203 Y CB 0.770 39.209 38.460 -0.035 0.000 1.253 203 Y HN 0.149 nan 8.280 nan 0.000 0.478 204 Y N 0.094 120.395 120.300 0.002 0.000 2.330 204 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 204 Y C 0.713 176.477 175.900 -0.226 0.000 1.278 204 Y CA 0.393 58.382 58.100 -0.185 0.000 1.453 204 Y CB 0.802 39.050 38.460 -0.354 0.000 1.342 204 Y HN 0.418 nan 8.280 nan 0.000 0.590 205 S N 0.963 116.566 115.700 -0.161 0.000 2.513 205 S HA 0.473 4.943 4.470 -0.000 0.000 0.299 205 S C -1.573 172.734 174.600 -0.488 0.000 1.087 205 S CA -0.766 57.307 58.200 -0.212 0.000 1.012 205 S CB 0.400 63.534 63.200 -0.110 0.000 1.044 205 S HN 0.515 nan 8.310 nan 0.000 0.485 206 W N 2.990 124.007 121.300 -0.471 0.000 2.438 206 W HA 0.659 5.319 4.660 -0.001 0.000 0.324 206 W C 0.507 176.539 176.519 -0.812 0.000 1.119 206 W CA -0.715 56.120 57.345 -0.850 0.000 1.221 206 W CB 0.981 29.314 29.460 -1.878 0.000 1.253 206 W HN 0.585 nan 8.180 nan 0.000 0.555 207 R N 3.049 123.398 120.500 -0.252 0.000 2.574 207 R HA 0.236 4.576 4.340 -0.000 0.000 0.288 207 R C -0.920 175.417 176.300 0.061 0.000 1.004 207 R CA -0.698 55.337 56.100 -0.108 0.000 0.895 207 R CB 1.160 31.427 30.300 -0.054 0.000 1.191 207 R HN 0.543 nan 8.270 nan 0.000 0.444 208 N N 2.054 120.856 118.700 0.171 0.000 2.444 208 N HA -0.022 4.717 4.740 -0.000 0.000 0.271 208 N C 0.509 176.107 175.510 0.147 0.000 1.069 208 N CA 0.168 53.362 53.050 0.241 0.000 0.965 208 N CB 1.612 40.301 38.487 0.337 0.000 1.092 208 N HN 0.777 nan 8.380 nan 0.000 0.476 209 S N 3.173 118.945 115.700 0.119 0.000 2.493 209 S HA -0.126 4.343 4.470 -0.000 0.000 0.243 209 S C 1.391 176.036 174.600 0.075 0.000 0.991 209 S CA 0.932 59.181 58.200 0.080 0.000 0.957 209 S CB 0.140 63.380 63.200 0.067 0.000 0.756 209 S HN 0.739 nan 8.310 nan 0.000 0.521 210 K N 0.357 120.812 120.400 0.090 0.000 2.344 210 K HA 0.118 4.437 4.320 -0.000 0.000 0.200 210 K C 0.590 177.241 176.600 0.084 0.000 1.132 210 K CA 0.642 56.974 56.287 0.076 0.000 0.935 210 K CB 0.363 32.903 32.500 0.067 0.000 1.089 210 K HN 0.192 nan 8.250 nan 0.000 0.496 211 D N 0.428 120.897 120.400 0.115 0.000 2.360 211 D HA 0.140 4.780 4.640 -0.000 0.000 0.210 211 D C 0.733 177.111 176.300 0.130 0.000 1.047 211 D CA 0.853 54.928 54.000 0.125 0.000 0.854 211 D CB 1.088 41.984 40.800 0.160 0.000 0.936 211 D HN 0.458 nan 8.370 nan 0.000 0.514 212 G N 1.161 110.037 108.800 0.128 0.000 2.566 212 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.599 212 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.599 212 G C -0.110 174.872 174.900 0.136 0.000 1.292 212 G CA -0.327 44.838 45.100 0.109 0.000 0.922 212 G HN 0.288 nan 8.290 nan 0.000 0.514 213 S N -0.327 115.432 115.700 0.098 0.000 2.576 213 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 213 S C 1.207 175.892 174.600 0.142 0.000 1.339 213 S CA 0.652 58.901 58.200 0.082 0.000 1.039 213 S CB 0.748 63.997 63.200 0.082 0.000 0.902 213 S HN 0.857 nan 8.310 nan 0.000 0.516 214 W N 1.452 122.650 121.300 -0.170 0.000 2.338 214 W HA -0.058 4.602 4.660 -0.001 0.000 0.304 214 W C 1.980 178.328 176.519 -0.285 0.000 1.212 214 W CA 0.001 56.971 57.345 -0.625 0.000 1.264 214 W CB -1.594 27.350 29.460 -0.861 0.000 1.142 214 W HN 0.878 nan 8.180 nan 0.000 0.512 215 F N 1.060 121.039 119.950 0.048 0.000 2.075 215 F HA -0.195 4.332 4.527 0.000 0.000 0.297 215 F C 2.122 177.962 175.800 0.068 0.000 1.113 215 F CA 1.472 59.511 58.000 0.065 0.000 1.218 215 F CB -0.811 38.235 39.000 0.076 0.000 0.984 215 F HN -0.330 nan 8.300 nan 0.000 0.472 216 I N 0.458 120.988 120.570 -0.066 0.000 2.315 216 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 216 I C 2.311 178.371 176.117 -0.095 0.000 1.117 216 I CA 1.238 62.432 61.300 -0.177 0.000 1.404 216 I CB -1.596 36.387 38.000 -0.028 0.000 1.071 216 I HN 0.342 nan 8.210 nan 0.000 0.419 217 Q N 0.429 120.231 119.800 0.003 0.000 2.030 217 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 217 Q C 2.458 178.492 176.000 0.058 0.000 0.986 217 Q CA 2.233 58.072 55.803 0.060 0.000 0.843 217 Q CB -0.166 28.659 28.738 0.145 0.000 0.904 217 Q HN 0.424 nan 8.270 nan 0.000 0.420 218 S N 0.910 116.647 115.700 0.062 0.000 2.368 218 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 218 S C 1.840 176.449 174.600 0.014 0.000 1.029 218 S CA 0.835 59.094 58.200 0.099 0.000 0.988 218 S CB -0.254 63.050 63.200 0.173 0.000 0.838 218 S HN 0.238 nan 8.310 nan 0.000 0.462 219 L N 1.619 122.754 121.223 -0.146 0.000 2.017 219 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 219 L C 2.256 179.090 176.870 -0.060 0.000 1.073 219 L CA 1.726 56.460 54.840 -0.176 0.000 0.745 219 L CB -1.021 40.759 42.059 -0.464 0.000 0.894 219 L HN 0.318 nan 8.230 nan 0.000 0.432 220 C N -0.317 118.942 119.300 -0.069 0.000 2.429 220 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 220 C C 3.011 177.999 174.990 -0.003 0.000 1.262 220 C CA 0.622 59.618 59.018 -0.036 0.000 1.733 220 C CB -1.686 26.034 27.740 -0.034 0.000 2.010 220 C HN 0.734 nan 8.230 nan 0.000 0.483 221 A N 0.122 122.954 122.820 0.020 0.000 1.902 221 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 221 A C 2.165 179.780 177.584 0.050 0.000 1.181 221 A CA 1.732 53.789 52.037 0.033 0.000 0.623 221 A CB -0.432 18.604 19.000 0.060 0.000 0.818 221 A HN 0.487 nan 8.150 nan 0.000 0.443 222 M N -0.660 119.006 119.600 0.109 0.000 2.254 222 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 222 M C 2.111 178.544 176.300 0.222 0.000 1.066 222 M CA 1.042 56.478 55.300 0.227 0.000 1.123 222 M CB -1.280 31.475 32.600 0.260 0.000 1.388 222 M HN 0.379 nan 8.290 nan 0.000 0.425 223 L N -0.279 121.023 121.223 0.131 0.000 2.056 223 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 223 L C 2.592 179.483 176.870 0.034 0.000 1.078 223 L CA 1.154 56.052 54.840 0.097 0.000 0.749 223 L CB -0.561 41.491 42.059 -0.012 0.000 0.901 223 L HN 0.285 nan 8.230 nan 0.000 0.433 224 K N -0.071 120.324 120.400 -0.009 0.000 2.103 224 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 224 K C 2.155 178.709 176.600 -0.077 0.000 1.048 224 K CA 1.725 57.987 56.287 -0.041 0.000 0.930 224 K CB 0.044 32.518 32.500 -0.043 0.000 0.716 224 K HN 0.293 nan 8.250 nan 0.000 0.444 225 Q N -1.269 118.448 119.800 -0.138 0.000 2.302 225 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 225 Q C 0.498 176.213 176.000 -0.476 0.000 0.936 225 Q CA 0.894 56.473 55.803 -0.374 0.000 0.886 225 Q CB 0.347 28.724 28.738 -0.602 0.000 0.986 225 Q HN 0.357 nan 8.270 nan 0.000 0.487 226 Y N -1.715 118.644 120.300 0.099 0.000 2.527 226 Y HA 0.455 5.005 4.550 0.000 0.000 0.247 226 Y C 1.659 177.690 175.900 0.218 0.000 1.138 226 Y CA 0.019 58.206 58.100 0.144 0.000 1.228 226 Y CB 0.282 38.838 38.460 0.160 0.000 1.252 226 Y HN 0.182 nan 8.280 nan 0.000 0.531 227 A N 0.624 123.634 122.820 0.317 0.000 2.024 227 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 227 A C 1.455 179.323 177.584 0.474 0.000 1.164 227 A CA 2.198 54.471 52.037 0.392 0.000 0.643 227 A CB -0.528 18.575 19.000 0.172 0.000 0.806 227 A HN 0.449 nan 8.150 nan 0.000 0.451 228 D N -1.812 118.757 120.400 0.281 0.000 2.388 228 D HA 0.141 4.780 4.640 -0.000 0.000 0.221 228 D C 0.804 177.039 176.300 -0.108 0.000 1.133 228 D CA 0.196 54.264 54.000 0.114 0.000 0.831 228 D CB 0.113 40.895 40.800 -0.029 0.000 0.962 228 D HN 0.520 nan 8.370 nan 0.000 0.502 229 K N -0.712 119.822 120.400 0.223 0.000 2.603 229 K HA 0.296 4.616 4.320 -0.000 0.000 0.205 229 K C 0.299 177.142 176.600 0.405 0.000 1.500 229 K CA -0.003 56.414 56.287 0.215 0.000 1.059 229 K CB 1.347 33.990 32.500 0.238 0.000 1.416 229 K HN -0.012 nan 8.250 nan 0.000 0.562 230 L N 1.298 122.816 121.223 0.492 0.000 2.333 230 L HA 0.366 4.706 4.340 -0.000 0.000 0.263 230 L C -0.100 176.991 176.870 0.368 0.000 1.014 230 L CA -1.083 54.011 54.840 0.422 0.000 0.820 230 L CB 1.947 44.171 42.059 0.275 0.000 1.352 230 L HN 0.025 nan 8.230 nan 0.000 0.421 231 E N 0.584 120.870 120.200 0.142 0.000 2.398 231 E HA -0.055 4.294 4.350 -0.000 0.000 0.263 231 E C 0.434 176.939 176.600 -0.158 0.000 1.046 231 E CA 0.035 56.169 56.400 -0.442 0.000 0.908 231 E CB 0.760 30.042 29.700 -0.698 0.000 0.963 231 E HN 0.449 nan 8.360 nan 0.000 0.431 232 F N 4.160 123.866 119.950 -0.408 0.000 2.091 232 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 232 F C 1.960 177.715 175.800 -0.076 0.000 1.103 232 F CA 1.601 59.492 58.000 -0.181 0.000 1.228 232 F CB -0.152 38.671 39.000 -0.295 0.000 0.984 232 F HN 0.477 nan 8.300 nan 0.000 0.477 233 M N -0.690 118.784 119.600 -0.210 0.000 2.149 233 M HA -0.227 4.252 4.480 -0.000 0.000 0.261 233 M C 2.254 178.537 176.300 -0.029 0.000 1.064 233 M CA 1.692 56.865 55.300 -0.212 0.000 1.102 233 M CB -1.829 30.680 32.600 -0.153 0.000 1.369 233 M HN 0.371 nan 8.290 nan 0.000 0.408 234 H N -0.767 118.255 119.070 -0.080 0.000 2.428 234 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 234 H C 2.207 177.500 175.328 -0.059 0.000 1.062 234 H CA 0.643 56.655 56.048 -0.059 0.000 1.350 234 H CB 0.280 30.021 29.762 -0.034 0.000 1.403 234 H HN 0.291 nan 8.280 nan 0.000 0.533 235 I N 0.776 121.418 120.570 0.120 0.000 2.202 235 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 235 I C 2.034 178.191 176.117 0.067 0.000 1.091 235 I CA 1.041 62.425 61.300 0.140 0.000 1.368 235 I CB -0.133 38.071 38.000 0.340 0.000 1.058 235 I HN 0.240 nan 8.210 nan 0.000 0.410 236 L N 0.079 121.264 121.223 -0.064 0.000 2.191 236 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 236 L C 2.533 179.409 176.870 0.011 0.000 1.103 236 L CA 1.264 56.056 54.840 -0.079 0.000 0.769 236 L CB -0.846 41.041 42.059 -0.287 0.000 0.908 236 L HN 0.280 nan 8.230 nan 0.000 0.438 237 T N -1.021 113.537 114.554 0.006 0.000 2.821 237 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 237 T C 2.031 176.746 174.700 0.025 0.000 1.046 237 T CA 0.774 62.885 62.100 0.018 0.000 1.139 237 T CB -0.067 68.805 68.868 0.006 0.000 0.871 237 T HN 0.211 nan 8.240 nan 0.000 0.454 238 R N 0.899 121.407 120.500 0.015 0.000 2.096 238 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 238 R C 2.481 178.837 176.300 0.093 0.000 1.127 238 R CA 0.687 56.802 56.100 0.025 0.000 0.968 238 R CB -1.314 28.980 30.300 -0.010 0.000 0.861 238 R HN 0.330 nan 8.270 nan 0.000 0.440 239 V N 2.168 122.151 119.914 0.115 0.000 2.343 239 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 239 V C 1.893 178.101 176.094 0.190 0.000 1.051 239 V CA 1.775 64.171 62.300 0.160 0.000 1.036 239 V CB -0.584 31.336 31.823 0.162 0.000 0.654 239 V HN 0.245 nan 8.190 nan 0.000 0.451 240 N N 0.261 119.054 118.700 0.156 0.000 2.069 240 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 240 N C 1.968 177.551 175.510 0.121 0.000 1.031 240 N CA 1.740 54.874 53.050 0.140 0.000 0.852 240 N CB -0.445 38.094 38.487 0.087 0.000 1.018 240 N HN 0.444 nan 8.380 nan 0.000 0.423 241 R N 1.117 121.672 120.500 0.091 0.000 2.081 241 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 241 R C 2.073 178.431 176.300 0.096 0.000 1.131 241 R CA 1.366 57.510 56.100 0.072 0.000 0.960 241 R CB -0.048 30.277 30.300 0.042 0.000 0.856 241 R HN 0.146 nan 8.270 nan 0.000 0.436 242 K N -0.108 120.370 120.400 0.129 0.000 2.026 242 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 242 K C 1.823 178.578 176.600 0.257 0.000 1.048 242 K CA 1.714 58.097 56.287 0.161 0.000 0.929 242 K CB 0.028 32.642 32.500 0.191 0.000 0.713 242 K HN 0.082 nan 8.250 nan 0.000 0.439 243 V N 1.165 121.260 119.914 0.302 0.000 2.358 243 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 243 V C 2.421 178.691 176.094 0.292 0.000 1.047 243 V CA 1.938 64.467 62.300 0.381 0.000 1.035 243 V CB -0.641 31.374 31.823 0.321 0.000 0.658 243 V HN 0.493 nan 8.190 nan 0.000 0.452 244 A N 0.644 123.576 122.820 0.186 0.000 1.933 244 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 244 A C 2.445 180.067 177.584 0.063 0.000 1.175 244 A CA 2.581 54.688 52.037 0.118 0.000 0.628 244 A CB -0.723 18.324 19.000 0.079 0.000 0.814 244 A HN 0.649 nan 8.150 nan 0.000 0.444 245 T N -3.221 111.359 114.554 0.043 0.000 3.033 245 T HA 0.101 4.451 4.350 -0.000 0.000 0.248 245 T C 1.508 176.149 174.700 -0.098 0.000 1.040 245 T CA 1.000 63.088 62.100 -0.020 0.000 1.133 245 T CB -0.169 68.688 68.868 -0.019 0.000 0.895 245 T HN 0.524 nan 8.240 nan 0.000 0.465 246 E N -0.026 120.088 120.200 -0.144 0.000 2.385 246 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 246 E C -0.644 175.523 176.600 -0.721 0.000 1.013 246 E CA 0.178 56.332 56.400 -0.410 0.000 0.866 246 E CB 0.123 29.515 29.700 -0.513 0.000 0.832 246 E HN 0.489 nan 8.360 nan 0.000 0.500 247 F N 0.701 120.393 119.950 -0.430 0.000 2.480 247 F HA 0.408 4.934 4.527 -0.001 0.000 0.329 247 F C 0.058 175.391 175.800 -0.779 0.000 1.091 247 F CA -0.817 56.667 58.000 -0.860 0.000 0.972 247 F CB 1.798 39.851 39.000 -1.578 0.000 1.150 247 F HN -0.267 nan 8.300 nan 0.000 0.467 248 E N 1.146 121.005 120.200 -0.569 0.000 2.321 248 E HA 0.341 4.690 4.350 -0.000 0.000 0.281 248 E C -1.199 175.313 176.600 -0.146 0.000 0.910 248 E CA -0.655 55.576 56.400 -0.281 0.000 0.770 248 E CB 1.632 31.220 29.700 -0.188 0.000 1.225 248 E HN 0.653 nan 8.360 nan 0.000 0.417 249 S N 3.149 118.795 115.700 -0.090 0.000 2.579 249 S HA 0.318 4.788 4.470 -0.000 0.000 0.275 249 S C -0.348 174.195 174.600 -0.095 0.000 1.345 249 S CA -0.464 57.595 58.200 -0.235 0.000 1.031 249 S CB 0.477 62.942 63.200 -1.225 0.000 0.892 249 S HN 0.429 nan 8.310 nan 0.000 0.529 250 F N 1.494 121.407 119.950 -0.061 0.000 2.518 250 F HA 0.646 5.173 4.527 -0.000 0.000 0.323 250 F C -0.308 175.552 175.800 0.099 0.000 1.129 250 F CA -0.196 57.887 58.000 0.140 0.000 0.920 250 F CB 1.872 40.914 39.000 0.070 0.000 1.160 250 F HN 0.818 nan 8.300 nan 0.000 0.440 251 S N 5.135 120.599 115.700 -0.394 0.000 2.533 251 S HA 0.405 4.875 4.470 -0.000 0.000 0.271 251 S C 0.169 174.483 174.600 -0.477 0.000 1.143 251 S CA -0.598 57.393 58.200 -0.348 0.000 0.891 251 S CB 0.724 63.966 63.200 0.070 0.000 1.105 251 S HN 0.652 nan 8.310 nan 0.000 0.468 252 F N 1.123 120.931 119.950 -0.236 0.000 2.502 252 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 252 F C 1.301 177.036 175.800 -0.108 0.000 1.111 252 F CA 0.107 57.989 58.000 -0.197 0.000 1.445 252 F CB 0.289 39.245 39.000 -0.074 0.000 1.081 252 F HN 0.474 nan 8.300 nan 0.000 0.558 253 D N 0.635 121.113 120.400 0.131 0.000 2.347 253 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 253 D C 0.995 177.403 176.300 0.179 0.000 1.149 253 D CA 0.098 54.196 54.000 0.163 0.000 0.850 253 D CB 1.596 42.526 40.800 0.218 0.000 1.061 253 D HN 0.106 nan 8.370 nan 0.000 0.487 254 A N 3.373 126.264 122.820 0.119 0.000 1.997 254 A HA -0.217 4.102 4.320 -0.000 0.000 0.221 254 A C 2.062 179.734 177.584 0.147 0.000 1.172 254 A CA 2.004 54.111 52.037 0.115 0.000 0.645 254 A CB -0.626 18.417 19.000 0.072 0.000 0.813 254 A HN 0.652 nan 8.150 nan 0.000 0.454 255 T N -0.961 113.681 114.554 0.147 0.000 2.759 255 T HA -0.125 4.224 4.350 -0.000 0.000 0.269 255 T C 0.964 175.616 174.700 -0.080 0.000 1.042 255 T CA 1.645 63.762 62.100 0.027 0.000 1.140 255 T CB -0.369 68.505 68.868 0.010 0.000 0.864 255 T HN 0.476 nan 8.240 nan 0.000 0.455 256 F N -0.274 119.754 119.950 0.130 0.000 2.641 256 F HA 0.326 4.853 4.527 -0.000 0.000 0.302 256 F C 0.749 176.659 175.800 0.184 0.000 1.098 256 F CA -0.833 57.304 58.000 0.229 0.000 1.318 256 F CB -0.181 38.974 39.000 0.259 0.000 1.035 256 F HN 0.143 nan 8.300 nan 0.000 0.551 257 H N 0.299 119.440 119.070 0.120 0.000 2.481 257 H HA 0.580 5.136 4.556 -0.000 0.000 0.339 257 H C 0.729 176.043 175.328 -0.023 0.000 1.131 257 H CA -0.465 55.569 56.048 -0.024 0.000 1.301 257 H CB 1.247 30.958 29.762 -0.085 0.000 1.476 257 H HN 0.132 nan 8.280 nan 0.000 0.529 258 A N 2.838 125.141 122.820 -0.861 0.000 2.822 258 A HA -0.180 4.140 4.320 -0.000 0.000 0.287 258 A C -0.183 177.271 177.584 -0.217 0.000 1.479 258 A CA 0.848 52.554 52.037 -0.552 0.000 0.779 258 A CB -2.034 16.695 19.000 -0.451 0.000 1.022 258 A HN 0.504 nan 8.150 nan 0.000 0.532 259 K N 0.083 120.372 120.400 -0.185 0.000 2.123 259 K HA 0.713 5.033 4.320 -0.000 0.000 0.248 259 K C 0.346 176.971 176.600 0.041 0.000 0.969 259 K CA -0.427 55.855 56.287 -0.008 0.000 0.882 259 K CB 0.931 33.536 32.500 0.176 0.000 1.080 259 K HN 0.393 nan 8.250 nan 0.000 0.441 260 K N 1.039 121.545 120.400 0.178 0.000 2.313 260 K HA 0.410 4.729 4.320 -0.000 0.000 0.235 260 K C -0.682 176.140 176.600 0.370 0.000 1.035 260 K CA -0.771 55.659 56.287 0.238 0.000 0.868 260 K CB 1.852 34.425 32.500 0.122 0.000 1.232 260 K HN 0.563 nan 8.250 nan 0.000 0.459 261 Q N 0.807 120.834 119.800 0.378 0.000 2.353 261 Q HA 0.490 4.830 4.340 -0.000 0.000 0.275 261 Q C -1.865 174.254 176.000 0.197 0.000 1.029 261 Q CA -0.741 55.260 55.803 0.330 0.000 0.848 261 Q CB 1.988 31.051 28.738 0.542 0.000 1.390 261 Q HN 0.486 nan 8.270 nan 0.000 0.401 262 I N 4.699 125.309 120.570 0.067 0.000 2.439 262 I HA 0.514 4.684 4.170 -0.000 0.000 0.285 262 I C -2.714 173.406 176.117 0.004 0.000 1.021 262 I CA -2.271 59.051 61.300 0.038 0.000 1.091 262 I CB 1.900 39.884 38.000 -0.027 0.000 1.242 262 I HN 0.509 nan 8.210 nan 0.000 0.439 263 P HA 0.134 nan 4.420 nan 0.000 0.271 263 P C -1.264 176.017 177.300 -0.032 0.000 1.244 263 P CA -0.339 62.726 63.100 -0.060 0.000 0.793 263 P CB 0.448 32.178 31.700 0.050 0.000 0.984 264 C N 3.219 122.496 119.300 -0.038 0.000 2.407 264 C HA 0.514 4.973 4.460 -0.000 0.000 0.328 264 C C -0.426 174.639 174.990 0.125 0.000 1.137 264 C CA -0.637 58.403 59.018 0.036 0.000 1.390 264 C CB -1.449 26.294 27.740 0.005 0.000 1.989 264 C HN 0.400 nan 8.230 nan 0.000 0.432 265 I N 6.290 126.915 120.570 0.093 0.000 2.352 265 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 265 I C -0.176 176.018 176.117 0.129 0.000 1.036 265 I CA 0.026 61.383 61.300 0.095 0.000 1.336 265 I CB 1.085 39.101 38.000 0.027 0.000 1.407 265 I HN 0.313 nan 8.210 nan 0.000 0.497 266 V N 5.509 125.542 119.914 0.199 0.000 2.304 266 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 266 V C 0.061 176.296 176.094 0.235 0.000 1.018 266 V CA -0.335 62.101 62.300 0.227 0.000 0.814 266 V CB 1.227 33.251 31.823 0.335 0.000 1.021 266 V HN 0.775 nan 8.190 nan 0.000 0.440 267 S N 5.438 121.230 115.700 0.153 0.000 2.437 267 S HA 0.661 5.131 4.470 -0.000 0.000 0.305 267 S C 0.143 174.825 174.600 0.137 0.000 1.109 267 S CA -0.557 57.724 58.200 0.136 0.000 1.099 267 S CB 0.961 64.201 63.200 0.066 0.000 1.004 267 S HN 0.716 nan 8.310 nan 0.000 0.475 268 M N 5.145 124.849 119.600 0.173 0.000 2.692 268 M HA 0.322 4.801 4.480 -0.000 0.000 0.372 268 M C -0.729 175.646 176.300 0.125 0.000 1.192 268 M CA -0.094 55.301 55.300 0.159 0.000 0.928 268 M CB 0.342 33.076 32.600 0.224 0.000 1.366 268 M HN 0.394 nan 8.290 nan 0.000 0.517 269 L N 0.141 121.414 121.223 0.083 0.000 2.453 269 L HA 0.248 4.588 4.340 -0.000 0.000 0.261 269 L C 1.489 178.371 176.870 0.021 0.000 1.179 269 L CA 0.075 54.936 54.840 0.036 0.000 0.813 269 L CB 0.967 43.034 42.059 0.012 0.000 1.110 269 L HN 0.333 nan 8.230 nan 0.000 0.466 270 T N -2.813 111.742 114.554 0.001 0.000 3.044 270 T HA 0.290 4.640 4.350 -0.000 0.000 0.260 270 T C 0.350 175.040 174.700 -0.018 0.000 1.019 270 T CA -0.225 61.873 62.100 -0.003 0.000 0.921 270 T CB 0.285 69.153 68.868 0.000 0.000 1.053 270 T HN 0.501 nan 8.240 nan 0.000 0.533 271 K N 0.537 120.916 120.400 -0.034 0.000 2.522 271 K HA 0.492 4.811 4.320 -0.000 0.000 0.275 271 K C -1.118 175.434 176.600 -0.080 0.000 1.006 271 K CA -0.896 55.364 56.287 -0.044 0.000 0.890 271 K CB 2.177 34.652 32.500 -0.042 0.000 1.475 271 K HN 0.101 nan 8.250 nan 0.000 0.441 272 E N 0.822 120.968 120.200 -0.089 0.000 2.390 272 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 272 E C -1.064 175.364 176.600 -0.286 0.000 1.076 272 E CA -0.446 55.832 56.400 -0.204 0.000 0.905 272 E CB 0.668 30.278 29.700 -0.150 0.000 0.984 272 E HN 0.115 nan 8.360 nan 0.000 0.427 273 L N 3.489 124.416 121.223 -0.493 0.000 2.372 273 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 273 L C -1.923 174.444 176.870 -0.839 0.000 0.988 273 L CA -0.471 54.053 54.840 -0.525 0.000 0.833 273 L CB 0.607 42.411 42.059 -0.425 0.000 1.236 273 L HN 0.406 nan 8.230 nan 0.000 0.410 274 Y N 4.805 124.816 120.300 -0.482 0.000 2.364 274 Y HA 0.365 4.915 4.550 -0.001 0.000 0.340 274 Y C 0.381 175.943 175.900 -0.563 0.000 0.975 274 Y CA -0.444 57.309 58.100 -0.579 0.000 1.089 274 Y CB 1.404 39.392 38.460 -0.787 0.000 1.192 274 Y HN 0.524 nan 8.280 nan 0.000 0.454 275 F N 0.755 120.669 119.950 -0.060 0.000 2.502 275 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 275 F C 0.521 176.379 175.800 0.096 0.000 1.111 275 F CA -0.076 57.921 58.000 -0.005 0.000 1.445 275 F CB -0.502 38.511 39.000 0.022 0.000 1.081 275 F HN 0.465 nan 8.300 nan 0.000 0.558 276 Y N -0.679 119.786 120.300 0.275 0.000 2.596 276 Y HA 0.618 5.167 4.550 -0.001 0.000 0.326 276 Y C 0.207 176.222 175.900 0.191 0.000 1.167 276 Y CA -1.852 56.359 58.100 0.185 0.000 1.246 276 Y CB 0.416 38.940 38.460 0.106 0.000 1.347 276 Y HN 0.040 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.218 119.070 0.247 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.114 56.048 0.111 0.000 1.023 277 H CB 0.000 29.781 29.762 0.031 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496