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 2c1e_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 0.000 177.587 177.584 0.006 0.000 1.274 175 A CA 0.000 52.040 52.037 0.005 0.000 0.836 175 A CB 0.000 19.003 19.000 0.004 0.000 0.831 176 S N -0.435 115.268 115.700 0.006 0.000 2.579 176 S HA 0.976 5.446 4.470 -0.000 0.000 0.272 176 S C -0.190 174.414 174.600 0.006 0.000 1.141 176 S CA -0.097 58.107 58.200 0.007 0.000 0.843 176 S CB 1.484 64.688 63.200 0.007 0.000 1.122 176 S HN 2.564 nan 8.310 nan 0.000 0.468 177 G N -0.417 108.387 108.800 0.008 0.000 2.645 177 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 177 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 177 G C 0.266 175.171 174.900 0.008 0.000 1.415 177 G CA -0.151 44.953 45.100 0.007 0.000 0.785 177 G HN 1.667 nan 8.290 nan 0.000 0.483 178 V N -2.289 117.630 119.914 0.008 0.000 3.406 178 V HA 0.209 4.329 4.120 -0.000 0.000 0.263 178 V C 0.914 177.014 176.094 0.010 0.000 1.172 178 V CA 1.808 64.113 62.300 0.009 0.000 1.140 178 V CB -0.167 31.660 31.823 0.007 0.000 0.784 178 V HN 0.589 nan 8.190 nan 0.000 0.467 179 D N 0.195 120.601 120.400 0.010 0.000 2.571 179 D HA 0.188 4.827 4.640 -0.000 0.000 0.239 179 D C 0.078 176.385 176.300 0.012 0.000 1.267 179 D CA -0.020 53.987 54.000 0.011 0.000 0.823 179 D CB -0.058 40.747 40.800 0.008 0.000 1.056 179 D HN 0.720 nan 8.370 nan 0.000 0.494 180 D N -0.961 119.447 120.400 0.013 0.000 2.552 180 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 180 D C -0.394 175.918 176.300 0.020 0.000 1.139 180 D CA -0.559 53.448 54.000 0.012 0.000 0.914 180 D CB 1.252 42.056 40.800 0.007 0.000 1.461 180 D HN -0.189 nan 8.370 nan 0.000 0.462 181 D N -0.078 120.335 120.400 0.021 0.000 2.737 181 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 181 D C -0.370 175.969 176.300 0.065 0.000 1.157 181 D CA 0.361 54.385 54.000 0.040 0.000 0.694 181 D CB -0.652 40.168 40.800 0.033 0.000 1.021 181 D HN 0.316 nan 8.370 nan 0.000 0.420 182 M N 0.169 119.818 119.600 0.082 0.000 2.248 182 M HA 0.314 4.794 4.480 -0.000 0.000 0.337 182 M C 1.900 178.271 176.300 0.118 0.000 1.121 182 M CA 0.514 55.866 55.300 0.087 0.000 1.155 182 M CB 0.470 33.121 32.600 0.084 0.000 1.514 182 M HN 0.213 nan 8.290 nan 0.000 0.452 183 A N 2.665 125.516 122.820 0.053 0.000 1.902 183 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 183 A C 0.771 178.313 177.584 -0.069 0.000 1.181 183 A CA 0.994 53.031 52.037 0.000 0.000 0.623 183 A CB -0.341 18.651 19.000 -0.014 0.000 0.818 183 A HN 0.786 nan 8.150 nan 0.000 0.443 184 C N 0.963 120.252 119.300 -0.018 0.000 2.246 184 C HA 0.432 4.892 4.460 -0.000 0.000 0.329 184 C C 0.066 175.100 174.990 0.074 0.000 1.221 184 C CA -0.780 58.215 59.018 -0.039 0.000 1.697 184 C CB -1.664 26.070 27.740 -0.011 0.000 2.312 184 C HN 0.543 nan 8.230 nan 0.000 0.509 185 H N 2.465 121.538 119.070 0.005 0.000 2.848 185 H HA 0.261 4.817 4.556 -0.000 0.000 0.317 185 H C 0.108 175.441 175.328 0.008 0.000 1.046 185 H CA 0.278 56.330 56.048 0.006 0.000 1.470 185 H CB 0.721 30.486 29.762 0.005 0.000 1.483 185 H HN 0.597 nan 8.280 nan 0.000 0.548 186 K N 3.243 123.721 120.400 0.130 0.000 2.482 186 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 186 K C -0.780 175.850 176.600 0.050 0.000 0.969 186 K CA -0.855 55.477 56.287 0.075 0.000 0.842 186 K CB 2.737 35.271 32.500 0.057 0.000 1.359 186 K HN 0.513 nan 8.250 nan 0.000 0.441 187 I N -1.977 118.620 120.570 0.044 0.000 3.002 187 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 187 I C -2.598 173.546 176.117 0.046 0.000 1.087 187 I CA -2.667 58.655 61.300 0.037 0.000 1.017 187 I CB 1.451 39.471 38.000 0.033 0.000 1.226 187 I HN 0.299 nan 8.210 nan 0.000 0.443 188 P HA 0.111 nan 4.420 nan 0.000 0.271 188 P C 0.907 178.257 177.300 0.083 0.000 1.218 188 P CA -0.585 62.551 63.100 0.058 0.000 0.780 188 P CB 1.045 32.781 31.700 0.059 0.000 0.901 189 V N -0.548 119.415 119.914 0.081 0.000 2.970 189 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 189 V C 1.119 177.320 176.094 0.178 0.000 1.100 189 V CA 1.383 63.751 62.300 0.112 0.000 1.122 189 V CB -0.845 31.026 31.823 0.081 0.000 0.721 189 V HN 0.387 nan 8.190 nan 0.000 0.483 190 E N 1.171 121.450 120.200 0.133 0.000 2.474 190 E HA 0.406 4.756 4.350 -0.000 0.000 0.195 190 E C 1.109 177.887 176.600 0.297 0.000 1.039 190 E CA 0.613 57.087 56.400 0.123 0.000 0.881 190 E CB 0.533 30.238 29.700 0.008 0.000 0.970 190 E HN 0.763 nan 8.360 nan 0.000 0.486 191 A N 1.458 124.428 122.820 0.250 0.000 2.366 191 A HA 0.181 4.500 4.320 -0.000 0.000 0.249 191 A C 0.270 177.991 177.584 0.229 0.000 1.084 191 A CA -0.081 52.082 52.037 0.209 0.000 0.794 191 A CB 0.244 19.309 19.000 0.109 0.000 1.034 191 A HN 0.212 nan 8.150 nan 0.000 0.491 192 D N -1.603 118.875 120.400 0.130 0.000 3.017 192 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 192 D C -0.814 175.422 176.300 -0.107 0.000 1.141 192 D CA 1.333 55.332 54.000 -0.003 0.000 0.848 192 D CB -1.671 39.078 40.800 -0.086 0.000 1.102 192 D HN 0.397 nan 8.370 nan 0.000 0.427 193 F N 0.202 120.152 119.950 -0.000 0.000 2.492 193 F HA 0.579 5.106 4.527 -0.000 0.000 0.327 193 F C 0.482 176.251 175.800 -0.051 0.000 1.079 193 F CA -0.892 57.065 58.000 -0.072 0.000 0.967 193 F CB 1.847 40.826 39.000 -0.034 0.000 1.169 193 F HN -0.137 nan 8.300 nan 0.000 0.472 194 L N 4.374 125.601 121.223 0.006 0.000 2.438 194 L HA 0.479 4.818 4.340 -0.000 0.000 0.270 194 L C -2.077 174.732 176.870 -0.101 0.000 0.972 194 L CA -0.644 54.235 54.840 0.065 0.000 0.831 194 L CB 1.431 43.569 42.059 0.131 0.000 1.273 194 L HN 0.553 nan 8.230 nan 0.000 0.405 195 Y N 3.589 123.928 120.300 0.066 0.000 2.334 195 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 195 Y C 0.611 176.429 175.900 -0.137 0.000 0.960 195 Y CA -0.670 57.358 58.100 -0.120 0.000 1.164 195 Y CB 1.896 40.205 38.460 -0.251 0.000 1.155 195 Y HN 0.683 nan 8.280 nan 0.000 0.478 196 A N 4.565 127.392 122.820 0.012 0.000 2.582 196 A HA 0.502 4.821 4.320 -0.000 0.000 0.336 196 A C -1.288 176.296 177.584 0.001 0.000 1.445 196 A CA -0.477 51.638 52.037 0.129 0.000 0.997 196 A CB -0.645 18.549 19.000 0.323 0.000 1.148 196 A HN 0.682 nan 8.150 nan 0.000 0.514 197 Y N 1.292 121.573 120.300 -0.031 0.000 2.309 197 Y HA 0.196 4.746 4.550 -0.000 0.000 0.327 197 Y C 1.896 177.338 175.900 -0.764 0.000 1.172 197 Y CA 0.611 58.570 58.100 -0.234 0.000 1.280 197 Y CB 1.409 39.793 38.460 -0.126 0.000 1.234 197 Y HN 0.774 nan 8.280 nan 0.000 0.512 198 S N -0.307 114.935 115.700 -0.763 0.000 2.453 198 S HA -0.003 4.466 4.470 -0.000 0.000 0.231 198 S C 0.714 175.062 174.600 -0.421 0.000 1.005 198 S CA 0.933 58.431 58.200 -1.169 0.000 0.949 198 S CB -0.038 62.890 63.200 -0.453 0.000 0.774 198 S HN 0.683 nan 8.310 nan 0.000 0.510 199 T N 0.075 114.512 114.554 -0.195 0.000 2.816 199 T HA 0.656 5.005 4.350 -0.000 0.000 0.299 199 T C -0.932 173.718 174.700 -0.083 0.000 1.230 199 T CA -0.236 61.815 62.100 -0.081 0.000 1.007 199 T CB 1.408 70.271 68.868 -0.008 0.000 1.289 199 T HN 0.481 nan 8.240 nan 0.000 0.508 200 A N 2.544 125.307 122.820 -0.095 0.000 2.425 200 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 200 A C -2.432 175.152 177.584 0.001 0.000 1.077 200 A CA -0.966 51.011 52.037 -0.101 0.000 0.781 200 A CB -0.667 18.184 19.000 -0.249 0.000 1.020 200 A HN 0.627 nan 8.150 nan 0.000 0.494 201 P HA 0.253 nan 4.420 nan 0.000 0.264 201 P C 0.952 178.281 177.300 0.048 0.000 1.193 201 P CA 1.912 64.964 63.100 -0.080 0.000 0.763 201 P CB 0.565 32.196 31.700 -0.116 0.000 0.810 202 G N 1.051 109.812 108.800 -0.064 0.000 2.176 202 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 202 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 202 G C -0.261 174.460 174.900 -0.297 0.000 0.979 202 G CA -0.294 44.702 45.100 -0.172 0.000 0.641 202 G HN 0.431 nan 8.290 nan 0.000 0.530 203 Y N -0.553 119.646 120.300 -0.168 0.000 2.496 203 Y HA 0.693 5.243 4.550 -0.000 0.000 0.331 203 Y C 0.933 176.735 175.900 -0.163 0.000 1.140 203 Y CA -1.326 56.688 58.100 -0.145 0.000 1.166 203 Y CB 0.732 39.173 38.460 -0.032 0.000 1.249 203 Y HN 0.155 nan 8.280 nan 0.000 0.479 204 Y N 0.150 120.457 120.300 0.012 0.000 2.330 204 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 204 Y C 0.685 176.459 175.900 -0.209 0.000 1.278 204 Y CA 0.379 58.374 58.100 -0.175 0.000 1.453 204 Y CB 0.845 39.100 38.460 -0.342 0.000 1.342 204 Y HN 0.418 nan 8.280 nan 0.000 0.590 205 S N 1.361 116.974 115.700 -0.145 0.000 2.500 205 S HA 0.458 4.928 4.470 -0.000 0.000 0.301 205 S C -1.561 172.765 174.600 -0.456 0.000 1.092 205 S CA -0.783 57.301 58.200 -0.192 0.000 1.030 205 S CB 0.369 63.512 63.200 -0.095 0.000 1.031 205 S HN 0.519 nan 8.310 nan 0.000 0.483 206 W N 3.149 124.165 121.300 -0.473 0.000 2.438 206 W HA 0.663 5.322 4.660 -0.001 0.000 0.324 206 W C 0.566 176.562 176.519 -0.872 0.000 1.119 206 W CA -0.705 56.120 57.345 -0.867 0.000 1.221 206 W CB 0.895 29.238 29.460 -1.862 0.000 1.253 206 W HN 0.588 nan 8.180 nan 0.000 0.555 207 R N 2.957 123.269 120.500 -0.312 0.000 2.574 207 R HA 0.218 4.557 4.340 -0.000 0.000 0.288 207 R C -0.919 175.391 176.300 0.016 0.000 1.004 207 R CA -0.705 55.297 56.100 -0.163 0.000 0.895 207 R CB 1.138 31.390 30.300 -0.080 0.000 1.191 207 R HN 0.553 nan 8.270 nan 0.000 0.444 208 N N 2.189 120.969 118.700 0.134 0.000 2.422 208 N HA -0.033 4.706 4.740 -0.000 0.000 0.264 208 N C 0.629 176.217 175.510 0.131 0.000 1.063 208 N CA 0.288 53.471 53.050 0.221 0.000 0.959 208 N CB 1.539 40.218 38.487 0.320 0.000 1.087 208 N HN 0.787 nan 8.380 nan 0.000 0.483 209 S N 3.405 119.169 115.700 0.107 0.000 2.440 209 S HA -0.175 4.295 4.470 -0.000 0.000 0.240 209 S C 1.455 176.095 174.600 0.067 0.000 1.014 209 S CA 1.059 59.301 58.200 0.070 0.000 0.980 209 S CB 0.090 63.325 63.200 0.059 0.000 0.775 209 S HN 0.749 nan 8.310 nan 0.000 0.499 210 K N 0.465 120.914 120.400 0.082 0.000 2.286 210 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 210 K C 0.743 177.390 176.600 0.077 0.000 1.078 210 K CA 0.724 57.053 56.287 0.070 0.000 0.957 210 K CB 0.238 32.776 32.500 0.063 0.000 1.018 210 K HN 0.216 nan 8.250 nan 0.000 0.484 211 D N 0.475 120.939 120.400 0.107 0.000 2.354 211 D HA 0.121 4.761 4.640 -0.000 0.000 0.209 211 D C 0.796 177.166 176.300 0.117 0.000 1.015 211 D CA 0.930 55.000 54.000 0.116 0.000 0.867 211 D CB 0.927 41.820 40.800 0.156 0.000 0.933 211 D HN 0.474 nan 8.370 nan 0.000 0.520 212 G N 1.029 109.896 108.800 0.112 0.000 2.566 212 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.599 212 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.599 212 G C -0.134 174.830 174.900 0.107 0.000 1.292 212 G CA -0.327 44.827 45.100 0.091 0.000 0.922 212 G HN 0.290 nan 8.290 nan 0.000 0.514 213 S N -0.287 115.456 115.700 0.072 0.000 2.572 213 S HA 0.342 4.812 4.470 -0.000 0.000 0.279 213 S C 1.220 175.883 174.600 0.106 0.000 1.341 213 S CA 0.650 58.877 58.200 0.045 0.000 1.043 213 S CB 0.726 63.964 63.200 0.063 0.000 0.887 213 S HN 0.853 nan 8.310 nan 0.000 0.516 214 W N 1.495 122.677 121.300 -0.197 0.000 2.338 214 W HA -0.060 4.600 4.660 -0.001 0.000 0.304 214 W C 1.981 178.360 176.519 -0.234 0.000 1.212 214 W CA 0.010 56.982 57.345 -0.622 0.000 1.264 214 W CB -1.609 27.317 29.460 -0.891 0.000 1.142 214 W HN 0.879 nan 8.180 nan 0.000 0.512 215 F N 1.110 121.105 119.950 0.076 0.000 2.075 215 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 215 F C 2.120 177.972 175.800 0.086 0.000 1.113 215 F CA 1.499 59.554 58.000 0.092 0.000 1.218 215 F CB -0.828 38.227 39.000 0.091 0.000 0.984 215 F HN -0.333 nan 8.300 nan 0.000 0.472 216 I N 0.524 121.054 120.570 -0.067 0.000 2.286 216 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 216 I C 2.324 178.385 176.117 -0.093 0.000 1.115 216 I CA 1.254 62.447 61.300 -0.180 0.000 1.392 216 I CB -1.607 36.373 38.000 -0.033 0.000 1.065 216 I HN 0.350 nan 8.210 nan 0.000 0.418 217 Q N 0.424 120.228 119.800 0.007 0.000 2.045 217 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 217 Q C 2.450 178.488 176.000 0.064 0.000 0.991 217 Q CA 2.283 58.123 55.803 0.062 0.000 0.851 217 Q CB -0.179 28.644 28.738 0.142 0.000 0.911 217 Q HN 0.428 nan 8.270 nan 0.000 0.418 218 S N 0.939 116.688 115.700 0.083 0.000 2.368 218 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 218 S C 1.843 176.458 174.600 0.025 0.000 1.029 218 S CA 0.872 59.141 58.200 0.116 0.000 0.988 218 S CB -0.265 63.059 63.200 0.206 0.000 0.838 218 S HN 0.238 nan 8.310 nan 0.000 0.462 219 L N 1.597 122.741 121.223 -0.132 0.000 2.017 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 219 L C 2.260 179.098 176.870 -0.053 0.000 1.073 219 L CA 1.699 56.440 54.840 -0.165 0.000 0.745 219 L CB -1.023 40.765 42.059 -0.451 0.000 0.894 219 L HN 0.319 nan 8.230 nan 0.000 0.432 220 C N -0.362 118.900 119.300 -0.063 0.000 2.429 220 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 220 C C 3.008 177.998 174.990 -0.001 0.000 1.262 220 C CA 0.603 59.602 59.018 -0.033 0.000 1.733 220 C CB -1.653 26.068 27.740 -0.033 0.000 2.010 220 C HN 0.735 nan 8.230 nan 0.000 0.483 221 A N 0.239 123.072 122.820 0.022 0.000 1.877 221 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 221 A C 2.166 179.778 177.584 0.047 0.000 1.186 221 A CA 1.824 53.880 52.037 0.032 0.000 0.620 221 A CB -0.461 18.574 19.000 0.058 0.000 0.822 221 A HN 0.488 nan 8.150 nan 0.000 0.443 222 M N -0.644 119.020 119.600 0.108 0.000 2.175 222 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 222 M C 2.136 178.567 176.300 0.218 0.000 1.063 222 M CA 1.058 56.492 55.300 0.223 0.000 1.119 222 M CB -1.317 31.441 32.600 0.263 0.000 1.377 222 M HN 0.382 nan 8.290 nan 0.000 0.415 223 L N -0.131 121.173 121.223 0.135 0.000 2.056 223 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 223 L C 2.466 179.360 176.870 0.040 0.000 1.078 223 L CA 1.224 56.127 54.840 0.104 0.000 0.749 223 L CB -0.486 41.573 42.059 -0.000 0.000 0.901 223 L HN 0.288 nan 8.230 nan 0.000 0.433 224 K N -0.403 119.993 120.400 -0.006 0.000 2.097 224 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 224 K C 2.087 178.640 176.600 -0.078 0.000 1.049 224 K CA 1.553 57.816 56.287 -0.040 0.000 0.933 224 K CB -0.097 32.376 32.500 -0.044 0.000 0.717 224 K HN 0.344 nan 8.250 nan 0.000 0.442 225 Q N -0.629 119.084 119.800 -0.145 0.000 2.250 225 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 225 Q C 0.639 176.353 176.000 -0.477 0.000 0.941 225 Q CA 1.016 56.588 55.803 -0.384 0.000 0.872 225 Q CB 0.391 28.757 28.738 -0.620 0.000 0.965 225 Q HN 0.346 nan 8.270 nan 0.000 0.480 226 Y N -1.738 118.623 120.300 0.101 0.000 2.527 226 Y HA 0.454 5.004 4.550 -0.000 0.000 0.247 226 Y C 1.672 177.705 175.900 0.221 0.000 1.138 226 Y CA 0.018 58.205 58.100 0.146 0.000 1.228 226 Y CB 0.249 38.806 38.460 0.161 0.000 1.252 226 Y HN 0.179 nan 8.280 nan 0.000 0.531 227 A N 0.618 123.635 122.820 0.328 0.000 2.024 227 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 227 A C 1.470 179.342 177.584 0.480 0.000 1.164 227 A CA 2.154 54.438 52.037 0.411 0.000 0.643 227 A CB -0.521 18.599 19.000 0.199 0.000 0.806 227 A HN 0.455 nan 8.150 nan 0.000 0.451 228 D N -1.805 118.762 120.400 0.278 0.000 2.388 228 D HA 0.134 4.773 4.640 -0.000 0.000 0.221 228 D C 0.823 177.046 176.300 -0.128 0.000 1.133 228 D CA 0.180 54.232 54.000 0.087 0.000 0.831 228 D CB 0.102 40.878 40.800 -0.039 0.000 0.962 228 D HN 0.515 nan 8.370 nan 0.000 0.502 229 K N -0.634 119.893 120.400 0.211 0.000 2.603 229 K HA 0.291 4.610 4.320 -0.000 0.000 0.205 229 K C 0.388 177.230 176.600 0.403 0.000 1.500 229 K CA 0.028 56.442 56.287 0.212 0.000 1.059 229 K CB 1.353 33.999 32.500 0.243 0.000 1.416 229 K HN -0.015 nan 8.250 nan 0.000 0.562 230 L N 1.323 122.838 121.223 0.488 0.000 2.323 230 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 230 L C -0.030 177.060 176.870 0.366 0.000 1.012 230 L CA -1.087 54.006 54.840 0.421 0.000 0.820 230 L CB 1.804 44.026 42.059 0.273 0.000 1.334 230 L HN 0.029 nan 8.230 nan 0.000 0.427 231 E N 0.554 120.831 120.200 0.127 0.000 2.398 231 E HA -0.048 4.302 4.350 -0.000 0.000 0.263 231 E C 0.421 176.922 176.600 -0.165 0.000 1.046 231 E CA -0.014 56.111 56.400 -0.459 0.000 0.908 231 E CB 0.790 30.049 29.700 -0.735 0.000 0.963 231 E HN 0.453 nan 8.360 nan 0.000 0.431 232 F N 4.082 123.783 119.950 -0.415 0.000 2.120 232 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 232 F C 1.933 177.685 175.800 -0.080 0.000 1.095 232 F CA 1.563 59.448 58.000 -0.192 0.000 1.249 232 F CB -0.116 38.699 39.000 -0.309 0.000 0.995 232 F HN 0.471 nan 8.300 nan 0.000 0.480 233 M N -0.799 118.672 119.600 -0.215 0.000 2.159 233 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 233 M C 2.256 178.535 176.300 -0.035 0.000 1.063 233 M CA 1.651 56.822 55.300 -0.215 0.000 1.110 233 M CB -1.802 30.702 32.600 -0.160 0.000 1.374 233 M HN 0.355 nan 8.290 nan 0.000 0.411 234 H N -0.655 118.368 119.070 -0.079 0.000 2.428 234 H HA 0.036 4.592 4.556 -0.000 0.000 0.296 234 H C 2.200 177.497 175.328 -0.053 0.000 1.062 234 H CA 0.689 56.702 56.048 -0.057 0.000 1.350 234 H CB 0.264 30.004 29.762 -0.036 0.000 1.403 234 H HN 0.289 nan 8.280 nan 0.000 0.533 235 I N 0.747 121.392 120.570 0.126 0.000 2.202 235 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 235 I C 2.019 178.182 176.117 0.077 0.000 1.091 235 I CA 1.031 62.421 61.300 0.150 0.000 1.368 235 I CB -0.135 38.071 38.000 0.344 0.000 1.058 235 I HN 0.245 nan 8.210 nan 0.000 0.410 236 L N 0.076 121.267 121.223 -0.055 0.000 2.201 236 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 236 L C 2.516 179.398 176.870 0.020 0.000 1.105 236 L CA 1.237 56.036 54.840 -0.068 0.000 0.775 236 L CB -0.804 41.095 42.059 -0.267 0.000 0.913 236 L HN 0.268 nan 8.230 nan 0.000 0.440 237 T N -1.087 113.475 114.554 0.014 0.000 2.857 237 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 237 T C 2.027 176.746 174.700 0.031 0.000 1.048 237 T CA 0.732 62.847 62.100 0.025 0.000 1.139 237 T CB -0.052 68.825 68.868 0.014 0.000 0.874 237 T HN 0.190 nan 8.240 nan 0.000 0.455 238 R N 0.892 121.407 120.500 0.025 0.000 2.115 238 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 238 R C 2.447 178.806 176.300 0.099 0.000 1.111 238 R CA 0.621 56.742 56.100 0.034 0.000 0.976 238 R CB -1.243 29.058 30.300 0.003 0.000 0.870 238 R HN 0.328 nan 8.270 nan 0.000 0.445 239 V N 2.039 122.027 119.914 0.123 0.000 2.358 239 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 239 V C 1.886 178.098 176.094 0.196 0.000 1.047 239 V CA 1.708 64.109 62.300 0.168 0.000 1.035 239 V CB -0.562 31.365 31.823 0.174 0.000 0.658 239 V HN 0.236 nan 8.190 nan 0.000 0.452 240 N N 0.305 119.103 118.700 0.162 0.000 2.069 240 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 240 N C 1.973 177.556 175.510 0.123 0.000 1.031 240 N CA 1.752 54.889 53.050 0.144 0.000 0.852 240 N CB -0.443 38.099 38.487 0.091 0.000 1.018 240 N HN 0.427 nan 8.380 nan 0.000 0.423 241 R N 1.077 121.631 120.500 0.091 0.000 2.081 241 R HA -0.046 4.293 4.340 -0.000 0.000 0.235 241 R C 2.076 178.428 176.300 0.087 0.000 1.131 241 R CA 1.344 57.485 56.100 0.069 0.000 0.960 241 R CB -0.033 30.290 30.300 0.039 0.000 0.856 241 R HN 0.157 nan 8.270 nan 0.000 0.436 242 K N -0.129 120.344 120.400 0.121 0.000 2.026 242 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 242 K C 1.827 178.558 176.600 0.218 0.000 1.048 242 K CA 1.704 58.074 56.287 0.139 0.000 0.929 242 K CB 0.022 32.627 32.500 0.176 0.000 0.713 242 K HN 0.069 nan 8.250 nan 0.000 0.439 243 V N 1.245 121.340 119.914 0.302 0.000 2.307 243 V HA -0.224 3.895 4.120 -0.000 0.000 0.245 243 V C 2.438 178.705 176.094 0.288 0.000 1.045 243 V CA 1.961 64.510 62.300 0.415 0.000 1.024 243 V CB -0.702 31.346 31.823 0.374 0.000 0.651 243 V HN 0.498 nan 8.190 nan 0.000 0.449 244 A N 0.678 123.606 122.820 0.181 0.000 1.933 244 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 244 A C 2.462 180.074 177.584 0.047 0.000 1.175 244 A CA 2.681 54.783 52.037 0.108 0.000 0.628 244 A CB -0.781 18.264 19.000 0.073 0.000 0.814 244 A HN 0.654 nan 8.150 nan 0.000 0.444 245 T N -3.195 111.371 114.554 0.021 0.000 2.983 245 T HA 0.088 4.437 4.350 -0.000 0.000 0.250 245 T C 1.575 176.200 174.700 -0.125 0.000 1.037 245 T CA 1.078 63.153 62.100 -0.041 0.000 1.142 245 T CB -0.176 68.671 68.868 -0.037 0.000 0.876 245 T HN 0.527 nan 8.240 nan 0.000 0.455 246 E N 0.001 120.086 120.200 -0.193 0.000 2.230 246 E HA 0.216 4.566 4.350 -0.000 0.000 0.192 246 E C -0.538 175.629 176.600 -0.723 0.000 0.987 246 E CA 0.278 56.404 56.400 -0.457 0.000 0.841 246 E CB 0.090 29.431 29.700 -0.600 0.000 0.783 246 E HN 0.482 nan 8.360 nan 0.000 0.481 247 F N 0.793 120.480 119.950 -0.439 0.000 2.450 247 F HA 0.386 4.912 4.527 -0.001 0.000 0.332 247 F C 0.119 175.461 175.800 -0.764 0.000 1.093 247 F CA -0.709 56.770 58.000 -0.867 0.000 1.003 247 F CB 1.564 39.585 39.000 -1.632 0.000 1.151 247 F HN -0.255 nan 8.300 nan 0.000 0.474 248 E N 1.245 121.125 120.200 -0.534 0.000 2.311 248 E HA 0.338 4.687 4.350 -0.000 0.000 0.281 248 E C -1.140 175.368 176.600 -0.155 0.000 0.905 248 E CA -0.652 55.584 56.400 -0.273 0.000 0.778 248 E CB 1.530 31.119 29.700 -0.185 0.000 1.240 248 E HN 0.652 nan 8.360 nan 0.000 0.410 249 S N 3.277 118.901 115.700 -0.126 0.000 2.576 249 S HA 0.296 4.765 4.470 -0.000 0.000 0.272 249 S C -0.333 174.221 174.600 -0.077 0.000 1.352 249 S CA -0.450 57.602 58.200 -0.247 0.000 1.021 249 S CB 0.466 62.928 63.200 -1.231 0.000 0.887 249 S HN 0.432 nan 8.310 nan 0.000 0.542 250 F N 1.418 121.342 119.950 -0.043 0.000 2.518 250 F HA 0.649 5.175 4.527 -0.000 0.000 0.323 250 F C -0.313 175.557 175.800 0.116 0.000 1.129 250 F CA -0.197 57.898 58.000 0.157 0.000 0.920 250 F CB 1.890 40.938 39.000 0.080 0.000 1.160 250 F HN 0.820 nan 8.300 nan 0.000 0.440 251 S N 5.254 120.711 115.700 -0.406 0.000 2.533 251 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 251 S C 0.172 174.490 174.600 -0.469 0.000 1.143 251 S CA -0.608 57.373 58.200 -0.364 0.000 0.891 251 S CB 0.650 63.887 63.200 0.062 0.000 1.105 251 S HN 0.653 nan 8.310 nan 0.000 0.468 252 F N 1.171 120.966 119.950 -0.260 0.000 2.502 252 F HA 0.064 4.590 4.527 -0.000 0.000 0.298 252 F C 1.346 177.076 175.800 -0.116 0.000 1.111 252 F CA 0.126 57.998 58.000 -0.212 0.000 1.445 252 F CB 0.274 39.222 39.000 -0.087 0.000 1.081 252 F HN 0.476 nan 8.300 nan 0.000 0.558 253 D N 0.695 121.167 120.400 0.119 0.000 2.347 253 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 253 D C 0.995 177.401 176.300 0.177 0.000 1.149 253 D CA 0.104 54.195 54.000 0.152 0.000 0.850 253 D CB 1.583 42.496 40.800 0.188 0.000 1.061 253 D HN 0.110 nan 8.370 nan 0.000 0.487 254 A N 3.360 126.255 122.820 0.124 0.000 1.986 254 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 254 A C 2.062 179.744 177.584 0.163 0.000 1.171 254 A CA 1.895 54.008 52.037 0.127 0.000 0.640 254 A CB -0.553 18.496 19.000 0.081 0.000 0.811 254 A HN 0.645 nan 8.150 nan 0.000 0.451 255 T N -1.059 113.599 114.554 0.173 0.000 2.759 255 T HA -0.106 4.243 4.350 -0.000 0.000 0.269 255 T C 0.930 175.619 174.700 -0.018 0.000 1.042 255 T CA 1.578 63.723 62.100 0.075 0.000 1.140 255 T CB -0.350 68.568 68.868 0.084 0.000 0.864 255 T HN 0.481 nan 8.240 nan 0.000 0.455 256 F N -0.409 119.624 119.950 0.138 0.000 2.653 256 F HA 0.332 4.859 4.527 -0.000 0.000 0.304 256 F C 0.744 176.666 175.800 0.204 0.000 1.092 256 F CA -0.896 57.248 58.000 0.241 0.000 1.279 256 F CB -0.145 39.014 39.000 0.265 0.000 1.044 256 F HN 0.133 nan 8.300 nan 0.000 0.564 257 H N 0.411 119.566 119.070 0.142 0.000 2.511 257 H HA 0.561 5.117 4.556 -0.001 0.000 0.346 257 H C 0.791 176.111 175.328 -0.012 0.000 1.128 257 H CA -0.393 55.650 56.048 -0.008 0.000 1.342 257 H CB 1.187 30.907 29.762 -0.071 0.000 1.470 257 H HN 0.150 nan 8.280 nan 0.000 0.546 258 A N 2.853 125.162 122.820 -0.852 0.000 2.822 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.287 258 A C -0.136 177.313 177.584 -0.225 0.000 1.479 258 A CA 0.864 52.560 52.037 -0.568 0.000 0.779 258 A CB -2.023 16.676 19.000 -0.501 0.000 1.022 258 A HN 0.512 nan 8.150 nan 0.000 0.532 259 K N 0.154 120.441 120.400 -0.188 0.000 2.095 259 K HA 0.674 4.993 4.320 -0.000 0.000 0.252 259 K C 0.358 176.972 176.600 0.023 0.000 0.977 259 K CA -0.403 55.876 56.287 -0.014 0.000 0.900 259 K CB 0.921 33.529 32.500 0.180 0.000 1.060 259 K HN 0.390 nan 8.250 nan 0.000 0.449 260 K N 1.136 121.629 120.400 0.155 0.000 2.280 260 K HA 0.397 4.716 4.320 -0.000 0.000 0.234 260 K C -0.604 176.203 176.600 0.345 0.000 1.028 260 K CA -0.756 55.654 56.287 0.205 0.000 0.882 260 K CB 1.761 34.323 32.500 0.103 0.000 1.194 260 K HN 0.568 nan 8.250 nan 0.000 0.458 261 Q N 0.822 120.837 119.800 0.360 0.000 2.340 261 Q HA 0.498 4.837 4.340 -0.000 0.000 0.276 261 Q C -1.858 174.263 176.000 0.202 0.000 1.048 261 Q CA -0.736 55.267 55.803 0.334 0.000 0.832 261 Q CB 1.951 31.031 28.738 0.571 0.000 1.373 261 Q HN 0.489 nan 8.270 nan 0.000 0.409 262 I N 4.789 125.403 120.570 0.073 0.000 2.468 262 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 262 I C -2.699 173.425 176.117 0.012 0.000 1.039 262 I CA -2.246 59.080 61.300 0.043 0.000 1.074 262 I CB 1.911 39.896 38.000 -0.024 0.000 1.228 262 I HN 0.520 nan 8.210 nan 0.000 0.436 263 P HA 0.112 nan 4.420 nan 0.000 0.271 263 P C -1.262 176.027 177.300 -0.019 0.000 1.244 263 P CA -0.312 62.764 63.100 -0.039 0.000 0.793 263 P CB 0.428 32.175 31.700 0.078 0.000 0.984 264 C N 3.198 122.483 119.300 -0.024 0.000 2.383 264 C HA 0.520 4.979 4.460 -0.000 0.000 0.330 264 C C -0.463 174.604 174.990 0.128 0.000 1.168 264 C CA -0.625 58.417 59.018 0.041 0.000 1.374 264 C CB -1.364 26.378 27.740 0.004 0.000 2.014 264 C HN 0.398 nan 8.230 nan 0.000 0.439 265 I N 6.336 126.964 120.570 0.097 0.000 2.352 265 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 265 I C -0.191 176.005 176.117 0.131 0.000 1.036 265 I CA -0.017 61.343 61.300 0.101 0.000 1.336 265 I CB 1.144 39.162 38.000 0.031 0.000 1.407 265 I HN 0.316 nan 8.210 nan 0.000 0.497 266 V N 5.509 125.548 119.914 0.207 0.000 2.304 266 V HA 0.234 4.354 4.120 -0.000 0.000 0.278 266 V C 0.058 176.295 176.094 0.239 0.000 1.018 266 V CA -0.325 62.111 62.300 0.227 0.000 0.814 266 V CB 1.237 33.256 31.823 0.328 0.000 1.021 266 V HN 0.770 nan 8.190 nan 0.000 0.440 267 S N 5.505 121.298 115.700 0.155 0.000 2.456 267 S HA 0.649 5.119 4.470 -0.000 0.000 0.316 267 S C 0.141 174.824 174.600 0.138 0.000 1.089 267 S CA -0.560 57.725 58.200 0.141 0.000 1.101 267 S CB 0.925 64.167 63.200 0.070 0.000 0.995 267 S HN 0.717 nan 8.310 nan 0.000 0.468 268 M N 5.215 124.922 119.600 0.179 0.000 2.685 268 M HA 0.323 4.802 4.480 -0.000 0.000 0.355 268 M C -0.730 175.648 176.300 0.130 0.000 1.197 268 M CA -0.092 55.305 55.300 0.162 0.000 0.947 268 M CB 0.307 33.041 32.600 0.223 0.000 1.346 268 M HN 0.393 nan 8.290 nan 0.000 0.516 269 L N 0.087 121.363 121.223 0.089 0.000 2.453 269 L HA 0.261 4.601 4.340 -0.000 0.000 0.261 269 L C 1.482 178.366 176.870 0.024 0.000 1.179 269 L CA 0.039 54.904 54.840 0.043 0.000 0.813 269 L CB 1.001 43.072 42.059 0.019 0.000 1.110 269 L HN 0.329 nan 8.230 nan 0.000 0.466 270 T N -2.853 111.703 114.554 0.003 0.000 3.044 270 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 270 T C 0.348 175.037 174.700 -0.018 0.000 1.019 270 T CA -0.229 61.870 62.100 -0.002 0.000 0.921 270 T CB 0.287 69.155 68.868 0.000 0.000 1.053 270 T HN 0.498 nan 8.240 nan 0.000 0.533 271 K N 0.481 120.861 120.400 -0.033 0.000 2.522 271 K HA 0.492 4.812 4.320 -0.000 0.000 0.275 271 K C -1.131 175.422 176.600 -0.079 0.000 1.006 271 K CA -0.891 55.370 56.287 -0.044 0.000 0.890 271 K CB 2.181 34.656 32.500 -0.041 0.000 1.475 271 K HN 0.096 nan 8.250 nan 0.000 0.441 272 E N 1.048 121.194 120.200 -0.090 0.000 2.373 272 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 272 E C -0.983 175.450 176.600 -0.280 0.000 1.073 272 E CA -0.285 55.992 56.400 -0.204 0.000 0.894 272 E CB 0.951 30.555 29.700 -0.160 0.000 1.008 272 E HN 0.210 nan 8.360 nan 0.000 0.420 273 L N 3.749 124.685 121.223 -0.478 0.000 2.372 273 L HA 0.392 4.732 4.340 -0.000 0.000 0.274 273 L C -1.735 174.652 176.870 -0.805 0.000 0.988 273 L CA -0.689 53.850 54.840 -0.501 0.000 0.833 273 L CB 0.526 42.345 42.059 -0.399 0.000 1.236 273 L HN 0.573 nan 8.230 nan 0.000 0.410 274 Y N 3.956 123.967 120.300 -0.481 0.000 2.376 274 Y HA 0.316 4.866 4.550 -0.001 0.000 0.340 274 Y C 0.258 175.820 175.900 -0.564 0.000 0.965 274 Y CA -0.520 57.230 58.100 -0.584 0.000 1.078 274 Y CB 1.530 39.521 38.460 -0.783 0.000 1.193 274 Y HN 0.472 nan 8.280 nan 0.000 0.452 275 F N 0.870 120.791 119.950 -0.048 0.000 2.604 275 F HA -0.042 4.484 4.527 -0.000 0.000 0.298 275 F C 0.422 176.286 175.800 0.106 0.000 1.131 275 F CA -0.132 57.870 58.000 0.004 0.000 1.457 275 F CB -0.557 38.461 39.000 0.030 0.000 1.095 275 F HN 0.453 nan 8.300 nan 0.000 0.574 276 Y N -0.957 119.505 120.300 0.270 0.000 2.602 276 Y HA 0.635 5.184 4.550 -0.001 0.000 0.330 276 Y C 0.112 176.125 175.900 0.188 0.000 1.114 276 Y CA -1.905 56.309 58.100 0.189 0.000 1.182 276 Y CB 0.547 39.070 38.460 0.105 0.000 1.305 276 Y HN 0.020 nan 8.280 nan 0.000 0.502 277 H N 0.000 119.206 119.070 0.227 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.106 56.048 0.096 0.000 1.023 277 H CB 0.000 29.779 29.762 0.027 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496