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 1dch_1_B DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.314 175.328 -0.024 0.000 0.993 6 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 6 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 7 R N 0.165 120.653 120.500 -0.021 0.000 2.707 7 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 7 R C -1.584 174.705 176.300 -0.018 0.000 1.011 7 R CA -0.762 55.328 56.100 -0.017 0.000 0.893 7 R CB 2.177 32.471 30.300 -0.009 0.000 1.233 7 R HN 0.316 nan 8.270 nan 0.000 0.464 8 L N 3.264 124.477 121.223 -0.016 0.000 2.314 8 L HA 0.187 4.527 4.340 -0.000 0.000 0.275 8 L C 0.869 177.733 176.870 -0.011 0.000 1.068 8 L CA -0.306 54.523 54.840 -0.017 0.000 0.894 8 L CB 1.116 43.163 42.059 -0.021 0.000 1.275 8 L HN 0.824 nan 8.230 nan 0.000 0.432 9 S N 2.067 117.761 115.700 -0.010 0.000 2.857 9 S HA -0.190 4.279 4.470 -0.000 0.000 0.262 9 S C 1.514 176.111 174.600 -0.005 0.000 1.460 9 S CA 0.428 58.624 58.200 -0.007 0.000 1.036 9 S CB 0.531 63.726 63.200 -0.008 0.000 0.819 9 S HN 0.636 nan 8.310 nan 0.000 0.497 10 A N 0.519 123.337 122.820 -0.003 0.000 1.877 10 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 10 A C 2.275 179.857 177.584 -0.003 0.000 1.186 10 A CA 1.840 53.876 52.037 -0.001 0.000 0.620 10 A CB -1.412 17.588 19.000 0.000 0.000 0.822 10 A HN 1.042 nan 8.150 nan 0.000 0.443 11 E N 0.155 120.353 120.200 -0.004 0.000 2.033 11 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 11 E C 1.826 178.422 176.600 -0.008 0.000 1.011 11 E CA 1.664 58.061 56.400 -0.005 0.000 0.815 11 E CB -0.361 29.335 29.700 -0.007 0.000 0.755 11 E HN 0.706 nan 8.360 nan 0.000 0.451 12 E N 0.304 120.498 120.200 -0.010 0.000 2.055 12 E HA -0.273 4.077 4.350 -0.000 0.000 0.209 12 E C 2.386 178.977 176.600 -0.014 0.000 1.036 12 E CA 1.960 58.351 56.400 -0.015 0.000 0.849 12 E CB -0.189 29.500 29.700 -0.018 0.000 0.767 12 E HN 0.290 nan 8.360 nan 0.000 0.461 13 R N 0.692 121.186 120.500 -0.010 0.000 2.094 13 R HA -0.185 4.154 4.340 -0.000 0.000 0.239 13 R C 2.354 178.651 176.300 -0.004 0.000 1.137 13 R CA 1.640 57.736 56.100 -0.007 0.000 0.943 13 R CB -0.531 29.769 30.300 0.000 0.000 0.850 13 R HN 0.310 nan 8.270 nan 0.000 0.433 14 D N 0.128 120.527 120.400 -0.001 0.000 2.133 14 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 14 D C 2.223 178.522 176.300 -0.002 0.000 0.997 14 D CA 2.269 56.269 54.000 0.001 0.000 0.840 14 D CB 0.214 41.015 40.800 0.002 0.000 0.947 14 D HN 0.423 nan 8.370 nan 0.000 0.452 15 Q N 0.257 120.053 119.800 -0.006 0.000 2.033 15 Q HA -0.053 4.286 4.340 -0.000 0.000 0.196 15 Q C 2.342 178.336 176.000 -0.010 0.000 0.970 15 Q CA 0.998 56.796 55.803 -0.007 0.000 0.828 15 Q CB -0.958 27.775 28.738 -0.009 0.000 0.895 15 Q HN 0.275 nan 8.270 nan 0.000 0.440 16 L N -0.128 121.086 121.223 -0.016 0.000 1.943 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 16 L C 2.489 179.342 176.870 -0.028 0.000 1.074 16 L CA 1.742 56.567 54.840 -0.026 0.000 0.759 16 L CB -0.694 41.345 42.059 -0.033 0.000 0.888 16 L HN 0.469 nan 8.230 nan 0.000 0.433 17 L N 0.096 121.306 121.223 -0.022 0.000 2.127 17 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 17 L C -0.599 176.274 176.870 0.005 0.000 1.089 17 L CA 1.863 56.694 54.840 -0.014 0.000 0.757 17 L CB -1.953 40.107 42.059 0.002 0.000 0.899 17 L HN 0.228 nan 8.230 nan 0.000 0.434 18 P HA -0.240 nan 4.420 nan 0.000 0.208 18 P C 1.101 178.419 177.300 0.029 0.000 1.180 18 P CA 1.956 65.068 63.100 0.020 0.000 0.935 18 P CB -0.415 31.293 31.700 0.013 0.000 0.785 19 N N -0.363 118.350 118.700 0.021 0.000 2.132 19 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 19 N C 1.823 177.368 175.510 0.057 0.000 1.015 19 N CA 0.785 53.853 53.050 0.031 0.000 0.864 19 N CB -0.670 37.829 38.487 0.020 0.000 1.006 19 N HN 0.044 nan 8.380 nan 0.000 0.430 20 L N 1.693 122.941 121.223 0.041 0.000 2.017 20 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 20 L C 2.550 179.546 176.870 0.211 0.000 1.073 20 L CA 1.411 56.303 54.840 0.087 0.000 0.745 20 L CB -0.929 41.051 42.059 -0.132 0.000 0.894 20 L HN 0.049 nan 8.230 nan 0.000 0.432 21 R N -0.819 119.764 120.500 0.137 0.000 2.154 21 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 21 R C 2.113 178.464 176.300 0.086 0.000 1.155 21 R CA 1.397 57.573 56.100 0.125 0.000 0.979 21 R CB -0.348 30.000 30.300 0.081 0.000 0.869 21 R HN 0.468 nan 8.270 nan 0.000 0.452 22 A N 0.074 122.936 122.820 0.070 0.000 1.829 22 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 22 A C 2.006 179.605 177.584 0.026 0.000 1.207 22 A CA 1.892 53.952 52.037 0.039 0.000 0.622 22 A CB -1.253 17.768 19.000 0.036 0.000 0.846 22 A HN 0.359 nan 8.150 nan 0.000 0.447 23 V N -2.461 117.485 119.914 0.053 0.000 3.467 23 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 23 V C 1.235 177.289 176.094 -0.066 0.000 1.230 23 V CA 1.640 63.951 62.300 0.019 0.000 1.196 23 V CB -1.048 30.813 31.823 0.064 0.000 0.884 23 V HN 1.845 nan 8.190 nan 0.000 0.548 24 G N -1.893 106.872 108.800 -0.058 0.000 2.284 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.201 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.201 24 G C -0.280 174.498 174.900 -0.203 0.000 0.998 24 G CA -0.286 44.687 45.100 -0.212 0.000 0.651 24 G HN 0.573 nan 8.290 nan 0.000 0.489 25 W N 1.888 123.134 121.300 -0.089 0.000 2.264 25 W HA 0.569 5.229 4.660 0.000 0.000 0.331 25 W C 0.698 177.215 176.519 -0.004 0.000 1.364 25 W CA 0.315 57.632 57.345 -0.047 0.000 1.253 25 W CB 0.214 29.676 29.460 0.003 0.000 1.215 25 W HN 0.170 nan 8.180 nan 0.000 0.561 26 N N 1.755 120.596 118.700 0.235 0.000 2.225 26 N HA 0.202 4.942 4.740 -0.000 0.000 0.298 26 N C -1.253 174.415 175.510 0.262 0.000 1.076 26 N CA -1.009 52.169 53.050 0.214 0.000 0.792 26 N CB 1.793 40.377 38.487 0.161 0.000 1.498 26 N HN 0.386 nan 8.380 nan 0.000 0.474 27 E N 2.807 123.115 120.200 0.180 0.000 2.194 27 E HA 0.215 4.565 4.350 -0.000 0.000 0.284 27 E C -0.327 176.342 176.600 0.114 0.000 1.035 27 E CA -0.274 56.215 56.400 0.147 0.000 0.836 27 E CB 1.088 30.846 29.700 0.098 0.000 1.070 27 E HN 0.344 nan 8.360 nan 0.000 0.401 28 L N 0.770 122.055 121.223 0.103 0.000 2.421 28 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 28 L C 0.563 177.448 176.870 0.025 0.000 1.122 28 L CA -0.934 53.930 54.840 0.040 0.000 0.804 28 L CB 0.223 42.271 42.059 -0.018 0.000 1.150 28 L HN 0.548 nan 8.230 nan 0.000 0.457 29 E N 0.575 120.778 120.200 0.005 0.000 2.289 29 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 29 E C 0.387 176.984 176.600 -0.005 0.000 1.032 29 E CA 0.330 56.731 56.400 0.002 0.000 0.854 29 E CB 0.933 30.632 29.700 -0.002 0.000 1.046 29 E HN 0.854 nan 8.360 nan 0.000 0.409 30 G N 4.452 113.252 108.800 0.001 0.000 1.829 30 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.214 30 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.214 30 G C -0.339 174.563 174.900 0.003 0.000 1.627 30 G CA -0.082 45.017 45.100 -0.002 0.000 1.390 30 G HN 0.721 nan 8.290 nan 0.000 0.458 31 R N 1.750 122.253 120.500 0.004 0.000 2.549 31 R HA 0.515 4.855 4.340 -0.000 0.000 0.259 31 R C -1.353 174.954 176.300 0.011 0.000 1.095 31 R CA -0.024 56.079 56.100 0.004 0.000 1.148 31 R CB 1.035 31.334 30.300 -0.003 0.000 1.181 31 R HN 0.301 nan 8.270 nan 0.000 0.571 32 D N 0.382 120.787 120.400 0.008 0.000 2.352 32 D HA 0.424 5.063 4.640 -0.000 0.000 0.245 32 D C -1.471 174.849 176.300 0.033 0.000 1.224 32 D CA 0.436 54.448 54.000 0.019 0.000 0.879 32 D CB 0.552 41.359 40.800 0.011 0.000 1.057 32 D HN 0.650 nan 8.370 nan 0.000 0.491 33 A N 3.454 126.313 122.820 0.064 0.000 2.565 33 A HA 0.482 4.801 4.320 -0.000 0.000 0.298 33 A C -0.360 177.328 177.584 0.173 0.000 1.062 33 A CA -0.851 51.247 52.037 0.102 0.000 0.723 33 A CB 0.265 19.320 19.000 0.091 0.000 1.282 33 A HN 0.473 nan 8.150 nan 0.000 0.400 34 I N -0.274 120.432 120.570 0.226 0.000 3.156 34 I HA 0.863 5.033 4.170 -0.000 0.000 0.306 34 I C -0.014 176.413 176.117 0.516 0.000 1.048 34 I CA -0.598 60.912 61.300 0.351 0.000 1.207 34 I CB 0.563 38.790 38.000 0.379 0.000 1.456 34 I HN 0.712 nan 8.210 nan 0.000 0.616 35 F N 1.096 121.240 119.950 0.323 0.000 2.662 35 F HA 0.656 5.183 4.527 -0.000 0.000 0.312 35 F C -1.260 174.495 175.800 -0.075 0.000 1.113 35 F CA -0.993 57.117 58.000 0.184 0.000 0.951 35 F CB 1.728 40.794 39.000 0.109 0.000 1.344 35 F HN 0.641 nan 8.300 nan 0.000 0.462 36 K N 4.445 124.033 120.400 -1.354 0.000 2.618 36 K HA 0.175 4.495 4.320 -0.000 0.000 0.322 36 K C -1.852 174.110 176.600 -1.063 0.000 1.267 36 K CA -0.518 54.956 56.287 -1.355 0.000 1.083 36 K CB 1.107 32.669 32.500 -1.564 0.000 1.386 36 K HN 0.877 nan 8.250 nan 0.000 0.509 37 Q N 3.517 122.615 119.800 -1.169 0.000 2.311 37 Q HA 0.266 4.606 4.340 -0.000 0.000 0.272 37 Q C -1.568 174.031 176.000 -0.668 0.000 1.012 37 Q CA 0.499 55.729 55.803 -0.954 0.000 0.891 37 Q CB 0.398 28.484 28.738 -1.087 0.000 1.201 37 Q HN 0.354 nan 8.270 nan 0.000 0.391 38 F N 2.269 121.964 119.950 -0.425 0.000 2.561 38 F HA 0.496 5.023 4.527 -0.000 0.000 0.321 38 F C -0.144 175.449 175.800 -0.344 0.000 1.065 38 F CA -0.650 57.058 58.000 -0.486 0.000 0.934 38 F CB 2.048 40.649 39.000 -0.665 0.000 1.215 38 F HN 0.645 nan 8.300 nan 0.000 0.471 39 H N 2.846 121.630 119.070 -0.477 0.000 3.083 39 H HA 0.421 4.976 4.556 -0.000 0.000 0.339 39 H C -1.915 173.164 175.328 -0.415 0.000 1.020 39 H CA -0.508 55.364 56.048 -0.294 0.000 1.360 39 H CB 1.318 30.971 29.762 -0.182 0.000 1.811 39 H HN 0.511 nan 8.280 nan 0.000 0.493 40 F N 2.226 122.086 119.950 -0.149 0.000 2.654 40 F HA 0.291 4.817 4.527 -0.000 0.000 0.334 40 F C 1.751 177.449 175.800 -0.171 0.000 1.078 40 F CA -0.872 57.050 58.000 -0.130 0.000 0.986 40 F CB 1.261 40.142 39.000 -0.198 0.000 1.362 40 F HN 0.391 nan 8.300 nan 0.000 0.498 41 K N -0.442 120.031 120.400 0.122 0.000 2.074 41 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 41 K C -0.695 175.873 176.600 -0.052 0.000 1.048 41 K CA 2.197 58.506 56.287 0.037 0.000 0.926 41 K CB -0.173 32.357 32.500 0.050 0.000 0.713 41 K HN 0.839 nan 8.250 nan 0.000 0.444 42 D N -4.016 116.286 120.400 -0.163 0.000 2.713 42 D HA -0.032 4.608 4.640 -0.000 0.000 0.306 42 D C 0.083 176.104 176.300 -0.466 0.000 1.299 42 D CA -0.714 53.047 54.000 -0.400 0.000 0.823 42 D CB -0.399 40.334 40.800 -0.111 0.000 1.353 42 D HN -0.115 nan 8.370 nan 0.000 0.447 43 F N 0.390 119.895 119.950 -0.741 0.000 2.365 43 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 43 F C 1.664 177.337 175.800 -0.212 0.000 1.090 43 F CA 1.295 59.031 58.000 -0.441 0.000 1.408 43 F CB -0.044 38.769 39.000 -0.311 0.000 1.060 43 F HN 0.440 nan 8.300 nan 0.000 0.534 44 N N 0.388 119.032 118.700 -0.094 0.000 2.058 44 N HA -0.205 4.534 4.740 -0.000 0.000 0.191 44 N C 2.168 177.531 175.510 -0.244 0.000 1.037 44 N CA 1.060 54.045 53.050 -0.108 0.000 0.848 44 N CB -0.132 38.333 38.487 -0.036 0.000 1.021 44 N HN 0.285 nan 8.380 nan 0.000 0.422 45 R N 0.364 120.705 120.500 -0.265 0.000 2.103 45 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 45 R C 2.143 178.023 176.300 -0.702 0.000 1.142 45 R CA 1.561 57.435 56.100 -0.375 0.000 0.960 45 R CB -0.250 29.890 30.300 -0.267 0.000 0.858 45 R HN 0.266 nan 8.270 nan 0.000 0.439 46 A N -0.533 121.825 122.820 -0.770 0.000 1.968 46 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 46 A C 1.765 179.061 177.584 -0.479 0.000 1.169 46 A CA 0.805 52.341 52.037 -0.835 0.000 0.638 46 A CB -0.302 18.430 19.000 -0.447 0.000 0.812 46 A HN 0.316 nan 8.150 nan 0.000 0.446 47 F N 0.546 120.047 119.950 -0.749 0.000 2.387 47 F HA 0.195 4.722 4.527 -0.000 0.000 0.294 47 F C 2.326 177.906 175.800 -0.367 0.000 1.093 47 F CA 0.464 58.089 58.000 -0.625 0.000 1.420 47 F CB -0.655 37.829 39.000 -0.860 0.000 1.086 47 F HN 0.223 nan 8.300 nan 0.000 0.531 48 G N -0.067 108.560 108.800 -0.289 0.000 2.469 48 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 48 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 48 G C 1.663 176.422 174.900 -0.236 0.000 1.150 48 G CA 1.148 46.103 45.100 -0.242 0.000 0.763 48 G HN 0.433 nan 8.290 nan 0.000 0.561 49 F N 0.517 120.197 119.950 -0.451 0.000 2.234 49 F HA 0.263 4.790 4.527 -0.000 0.000 0.296 49 F C 2.557 178.190 175.800 -0.279 0.000 1.089 49 F CA 1.105 58.878 58.000 -0.378 0.000 1.343 49 F CB -0.153 38.531 39.000 -0.527 0.000 1.040 49 F HN 0.070 nan 8.300 nan 0.000 0.498 50 M N 0.197 119.693 119.600 -0.174 0.000 2.213 50 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 50 M C 1.835 177.933 176.300 -0.337 0.000 1.062 50 M CA 2.021 57.122 55.300 -0.331 0.000 1.105 50 M CB -0.426 31.846 32.600 -0.548 0.000 1.385 50 M HN 0.200 nan 8.290 nan 0.000 0.417 51 T N -0.190 114.074 114.554 -0.483 0.000 2.812 51 T HA -0.045 4.305 4.350 -0.000 0.000 0.264 51 T C 1.723 176.326 174.700 -0.161 0.000 1.042 51 T CA 0.843 62.727 62.100 -0.361 0.000 1.140 51 T CB -0.182 68.459 68.868 -0.379 0.000 0.870 51 T HN 0.418 nan 8.240 nan 0.000 0.445 52 R N 0.849 121.254 120.500 -0.157 0.000 2.115 52 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 52 R C 2.424 178.775 176.300 0.085 0.000 1.111 52 R CA 0.869 56.945 56.100 -0.039 0.000 0.976 52 R CB -0.915 29.332 30.300 -0.087 0.000 0.870 52 R HN 0.289 nan 8.270 nan 0.000 0.445 53 V N 1.300 121.176 119.914 -0.063 0.000 2.427 53 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 53 V C 2.509 178.640 176.094 0.062 0.000 1.051 53 V CA 1.852 64.167 62.300 0.025 0.000 1.048 53 V CB -0.592 31.103 31.823 -0.215 0.000 0.666 53 V HN 0.349 nan 8.190 nan 0.000 0.456 54 A N -0.368 122.516 122.820 0.107 0.000 1.929 54 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 54 A C 2.167 179.756 177.584 0.007 0.000 1.176 54 A CA 1.282 53.380 52.037 0.101 0.000 0.628 54 A CB -0.471 18.635 19.000 0.176 0.000 0.816 54 A HN 0.441 nan 8.150 nan 0.000 0.444 55 L N -0.736 120.482 121.223 -0.008 0.000 2.043 55 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 55 L C 2.823 179.636 176.870 -0.096 0.000 1.075 55 L CA 2.212 57.029 54.840 -0.038 0.000 0.752 55 L CB -0.344 41.698 42.059 -0.029 0.000 0.891 55 L HN 0.558 nan 8.230 nan 0.000 0.432 56 Q N -0.930 118.794 119.800 -0.126 0.000 2.049 56 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 56 Q C 2.205 178.042 176.000 -0.273 0.000 0.971 56 Q CA 1.541 57.163 55.803 -0.301 0.000 0.833 56 Q CB -0.190 28.115 28.738 -0.722 0.000 0.896 56 Q HN 0.484 nan 8.270 nan 0.000 0.434 57 A N 0.219 122.891 122.820 -0.247 0.000 2.125 57 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 57 A C 1.876 179.130 177.584 -0.551 0.000 1.156 57 A CA 1.493 53.284 52.037 -0.410 0.000 0.671 57 A CB -0.443 18.274 19.000 -0.473 0.000 0.794 57 A HN 0.327 nan 8.150 nan 0.000 0.459 58 E N 0.124 120.143 120.200 -0.302 0.000 2.021 58 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 58 E C 1.970 178.478 176.600 -0.152 0.000 0.980 58 E CA 1.263 57.557 56.400 -0.176 0.000 0.803 58 E CB -0.372 29.299 29.700 -0.049 0.000 0.766 58 E HN 0.662 nan 8.360 nan 0.000 0.449 59 K N 0.303 120.610 120.400 -0.154 0.000 2.089 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 59 K C 1.789 178.305 176.600 -0.140 0.000 1.048 59 K CA 1.461 57.663 56.287 -0.141 0.000 0.926 59 K CB -0.124 32.270 32.500 -0.177 0.000 0.714 59 K HN 0.079 nan 8.250 nan 0.000 0.448 60 L N -0.139 120.978 121.223 -0.177 0.000 2.640 60 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 60 L C 0.038 176.838 176.870 -0.118 0.000 1.123 60 L CA -0.066 54.688 54.840 -0.144 0.000 0.900 60 L CB 0.119 42.085 42.059 -0.155 0.000 1.146 60 L HN 0.238 nan 8.230 nan 0.000 0.484 61 D N 0.864 121.162 120.400 -0.170 0.000 2.723 61 D HA -0.303 4.337 4.640 -0.000 0.000 0.236 61 D C -0.122 176.177 176.300 -0.001 0.000 1.138 61 D CA 0.866 54.803 54.000 -0.104 0.000 0.676 61 D CB -1.008 39.789 40.800 -0.005 0.000 1.069 61 D HN 0.501 nan 8.370 nan 0.000 0.430 62 H N -0.216 118.703 119.070 -0.252 0.000 3.021 62 H HA 0.363 4.918 4.556 -0.000 0.000 0.293 62 H C -1.070 174.167 175.328 -0.151 0.000 1.244 62 H CA -0.578 55.408 56.048 -0.105 0.000 1.596 62 H CB 0.180 29.891 29.762 -0.086 0.000 1.720 62 H HN 0.173 nan 8.280 nan 0.000 0.537 63 H N 4.086 122.945 119.070 -0.351 0.000 2.487 63 H HA 0.315 4.871 4.556 -0.000 0.000 0.333 63 H C -1.771 173.314 175.328 -0.405 0.000 1.114 63 H CA -1.460 54.394 56.048 -0.324 0.000 1.310 63 H CB 0.723 30.360 29.762 -0.208 0.000 1.462 63 H HN 0.511 nan 8.280 nan 0.000 0.516 64 P HA 0.080 nan 4.420 nan 0.000 0.275 64 P C -0.640 176.476 177.300 -0.307 0.000 1.270 64 P CA -0.373 62.484 63.100 -0.406 0.000 0.791 64 P CB 0.856 32.082 31.700 -0.790 0.000 1.089 65 E N -0.214 119.927 120.200 -0.098 0.000 2.267 65 E HA 0.303 4.653 4.350 -0.000 0.000 0.248 65 E C -1.083 175.718 176.600 0.336 0.000 0.899 65 E CA -0.508 55.964 56.400 0.120 0.000 0.764 65 E CB 0.495 30.302 29.700 0.179 0.000 1.227 65 E HN 0.352 nan 8.360 nan 0.000 0.421 66 W N 3.267 124.715 121.300 0.247 0.000 2.992 66 W HA 0.662 5.322 4.660 0.000 0.000 0.342 66 W C -1.680 175.047 176.519 0.347 0.000 1.176 66 W CA -2.105 55.424 57.345 0.307 0.000 1.118 66 W CB 0.023 29.652 29.460 0.281 0.000 1.457 66 W HN 0.288 nan 8.180 nan 0.000 0.573 67 F N 2.866 123.038 119.950 0.369 0.000 2.547 67 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 67 F C -0.927 174.927 175.800 0.090 0.000 1.121 67 F CA -0.753 57.349 58.000 0.169 0.000 0.911 67 F CB 1.458 40.520 39.000 0.104 0.000 1.179 67 F HN 0.516 nan 8.300 nan 0.000 0.443 68 N N 5.812 124.112 118.700 -0.668 0.000 2.346 68 N HA 0.433 5.173 4.740 -0.000 0.000 0.289 68 N C -0.978 174.201 175.510 -0.552 0.000 1.027 68 N CA -0.474 52.331 53.050 -0.409 0.000 0.864 68 N CB 2.249 40.596 38.487 -0.235 0.000 1.370 68 N HN 0.512 nan 8.380 nan 0.000 0.481 69 V N 3.466 123.256 119.914 -0.207 0.000 2.804 69 V HA 0.042 4.162 4.120 -0.000 0.000 0.218 69 V C 1.238 177.404 176.094 0.119 0.000 1.159 69 V CA 0.879 63.143 62.300 -0.061 0.000 1.223 69 V CB -0.948 30.954 31.823 0.132 0.000 0.917 69 V HN 0.821 nan 8.190 nan 0.000 0.510 70 Y N 1.869 122.201 120.300 0.052 0.000 2.678 70 Y HA 0.159 4.709 4.550 -0.000 0.000 0.274 70 Y C 1.713 177.733 175.900 0.200 0.000 1.114 70 Y CA 1.175 59.340 58.100 0.110 0.000 1.274 70 Y CB 0.076 38.555 38.460 0.031 0.000 1.438 70 Y HN 0.477 nan 8.280 nan 0.000 0.493 71 N N -0.704 117.980 118.700 -0.027 0.000 2.168 71 N HA 0.162 4.902 4.740 -0.000 0.000 0.216 71 N C -0.863 174.673 175.510 0.043 0.000 1.259 71 N CA -0.263 52.717 53.050 -0.116 0.000 0.902 71 N CB 0.125 38.458 38.487 -0.256 0.000 1.079 71 N HN 0.041 nan 8.380 nan 0.000 0.507 72 K N 0.703 121.164 120.400 0.102 0.000 2.276 72 K HA 0.519 4.839 4.320 -0.000 0.000 0.283 72 K C -0.894 175.896 176.600 0.315 0.000 1.044 72 K CA -0.475 55.946 56.287 0.223 0.000 0.944 72 K CB 1.911 34.614 32.500 0.338 0.000 1.012 72 K HN -0.142 nan 8.250 nan 0.000 0.472 73 V N 3.198 123.342 119.914 0.384 0.000 2.588 73 V HA 0.266 4.386 4.120 -0.000 0.000 0.304 73 V C -0.685 175.772 176.094 0.605 0.000 1.042 73 V CA -0.908 61.634 62.300 0.404 0.000 0.877 73 V CB 1.534 33.510 31.823 0.255 0.000 0.996 73 V HN 0.785 nan 8.190 nan 0.000 0.425 74 H N 4.483 123.792 119.070 0.399 0.000 2.547 74 H HA 0.623 5.179 4.556 -0.000 0.000 0.342 74 H C -0.994 174.607 175.328 0.455 0.000 1.048 74 H CA -0.560 55.712 56.048 0.374 0.000 1.204 74 H CB 2.379 32.413 29.762 0.454 0.000 1.493 74 H HN 0.465 nan 8.280 nan 0.000 0.511 75 I N 1.813 122.638 120.570 0.424 0.000 2.648 75 I HA 0.293 4.463 4.170 -0.000 0.000 0.304 75 I C -0.059 176.333 176.117 0.458 0.000 1.009 75 I CA -0.338 61.247 61.300 0.474 0.000 1.114 75 I CB 2.193 40.494 38.000 0.503 0.000 1.293 75 I HN 0.485 nan 8.210 nan 0.000 0.449 76 T N 5.584 120.412 114.554 0.455 0.000 3.109 76 T HA 0.572 4.922 4.350 -0.000 0.000 0.311 76 T C -0.874 174.002 174.700 0.294 0.000 1.011 76 T CA -0.484 61.875 62.100 0.431 0.000 1.026 76 T CB 1.080 70.172 68.868 0.373 0.000 1.047 76 T HN 0.204 nan 8.240 nan 0.000 0.448 77 L N 2.481 123.879 121.223 0.291 0.000 2.349 77 L HA 0.841 5.181 4.340 -0.000 0.000 0.278 77 L C 0.159 177.107 176.870 0.129 0.000 0.996 77 L CA -0.474 54.468 54.840 0.171 0.000 0.825 77 L CB 1.926 44.080 42.059 0.158 0.000 1.243 77 L HN 0.567 nan 8.230 nan 0.000 0.412 78 S N 0.764 116.502 115.700 0.063 0.000 2.661 78 S HA 0.757 5.227 4.470 -0.000 0.000 0.285 78 S C -0.878 173.738 174.600 0.025 0.000 1.138 78 S CA -0.424 57.780 58.200 0.007 0.000 0.855 78 S CB 2.053 65.201 63.200 -0.087 0.000 1.136 78 S HN 0.539 nan 8.310 nan 0.000 0.484 79 T N 2.617 117.174 114.554 0.006 0.000 2.864 79 T HA 0.318 4.668 4.350 -0.000 0.000 0.310 79 T C 0.406 175.108 174.700 0.003 0.000 1.040 79 T CA -0.303 61.865 62.100 0.113 0.000 0.977 79 T CB 0.724 69.653 68.868 0.101 0.000 0.976 79 T HN 0.680 nan 8.240 nan 0.000 0.459 80 H N 1.838 120.974 119.070 0.109 0.000 2.273 80 H HA -0.250 4.305 4.556 -0.000 0.000 0.284 80 H C 2.070 177.428 175.328 0.050 0.000 1.113 80 H CA 2.530 58.619 56.048 0.068 0.000 1.169 80 H CB -0.082 29.714 29.762 0.056 0.000 1.349 80 H HN 0.637 nan 8.280 nan 0.000 0.484 81 E N -0.231 120.053 120.200 0.140 0.000 2.019 81 E HA -0.234 4.115 4.350 -0.000 0.000 0.208 81 E C 2.464 179.089 176.600 0.042 0.000 1.030 81 E CA 2.201 58.646 56.400 0.076 0.000 0.856 81 E CB -0.294 29.439 29.700 0.055 0.000 0.781 81 E HN 0.538 nan 8.360 nan 0.000 0.471 82 C N 0.007 119.323 119.300 0.027 0.000 2.398 82 C HA -0.061 4.399 4.460 -0.000 0.000 0.282 82 C C 1.823 176.814 174.990 0.002 0.000 1.275 82 C CA 0.230 59.252 59.018 0.007 0.000 1.797 82 C CB -1.537 26.201 27.740 -0.002 0.000 1.991 82 C HN 0.653 nan 8.230 nan 0.000 0.505 83 A N -0.558 122.259 122.820 -0.005 0.000 2.832 83 A HA 0.221 4.541 4.320 -0.000 0.000 0.280 83 A C 0.718 178.290 177.584 -0.020 0.000 1.464 83 A CA 1.439 53.465 52.037 -0.018 0.000 0.804 83 A CB -1.619 17.383 19.000 0.002 0.000 1.020 83 A HN 1.930 nan 8.150 nan 0.000 0.563 84 G N -2.483 106.303 108.800 -0.023 0.000 2.427 84 G HA2 0.567 4.526 3.960 -0.000 0.000 0.306 84 G HA3 0.567 4.526 3.960 -0.000 0.000 0.306 84 G C -0.627 174.271 174.900 -0.004 0.000 1.280 84 G CA -0.497 44.596 45.100 -0.011 0.000 0.837 84 G HN 1.025 nan 8.290 nan 0.000 0.482 85 L N 1.806 123.030 121.223 0.002 0.000 2.534 85 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 85 L C 1.040 177.893 176.870 -0.028 0.000 1.178 85 L CA -0.034 54.803 54.840 -0.005 0.000 0.907 85 L CB 0.526 42.580 42.059 -0.008 0.000 1.164 85 L HN 0.581 nan 8.230 nan 0.000 0.482 86 S N 1.371 117.040 115.700 -0.052 0.000 2.578 86 S HA 0.298 4.768 4.470 -0.000 0.000 0.301 86 S C 0.726 175.251 174.600 -0.124 0.000 1.091 86 S CA -0.891 57.254 58.200 -0.092 0.000 1.032 86 S CB 1.656 64.780 63.200 -0.127 0.000 1.064 86 S HN 0.704 nan 8.310 nan 0.000 0.508 87 E N 1.084 121.214 120.200 -0.115 0.000 2.333 87 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 87 E C 1.880 178.390 176.600 -0.150 0.000 1.010 87 E CA 0.770 57.103 56.400 -0.112 0.000 0.841 87 E CB -0.127 29.521 29.700 -0.086 0.000 0.757 87 E HN 0.595 nan 8.360 nan 0.000 0.508 88 R N 0.829 121.187 120.500 -0.235 0.000 2.062 88 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 88 R C 1.861 178.021 176.300 -0.233 0.000 1.136 88 R CA 1.649 57.549 56.100 -0.333 0.000 0.948 88 R CB 0.045 29.919 30.300 -0.710 0.000 0.845 88 R HN 0.108 nan 8.270 nan 0.000 0.430 89 D N 0.414 120.691 120.400 -0.206 0.000 2.104 89 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 89 D C 1.799 178.036 176.300 -0.105 0.000 0.994 89 D CA 1.066 55.061 54.000 -0.008 0.000 0.830 89 D CB -0.101 40.714 40.800 0.025 0.000 0.959 89 D HN 0.213 nan 8.370 nan 0.000 0.452 90 I N 1.646 122.139 120.570 -0.128 0.000 2.567 90 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 90 I C 1.459 177.488 176.117 -0.147 0.000 1.184 90 I CA 1.059 62.266 61.300 -0.155 0.000 1.451 90 I CB -0.616 37.316 38.000 -0.114 0.000 1.089 90 I HN 0.098 nan 8.210 nan 0.000 0.441 91 N N 0.555 119.190 118.700 -0.107 0.000 2.463 91 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 91 N C 1.650 177.149 175.510 -0.017 0.000 1.064 91 N CA 0.058 53.070 53.050 -0.064 0.000 0.879 91 N CB -0.940 37.516 38.487 -0.051 0.000 1.148 91 N HN 0.100 nan 8.380 nan 0.000 0.451 92 L N 0.784 122.000 121.223 -0.012 0.000 2.127 92 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 92 L C 2.128 179.029 176.870 0.051 0.000 1.089 92 L CA 1.506 56.386 54.840 0.066 0.000 0.757 92 L CB -0.910 41.206 42.059 0.096 0.000 0.899 92 L HN 0.296 nan 8.230 nan 0.000 0.434 93 A N -1.894 120.832 122.820 -0.156 0.000 1.898 93 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 93 A C 2.509 180.048 177.584 -0.075 0.000 1.181 93 A CA 1.752 53.560 52.037 -0.381 0.000 0.620 93 A CB -0.990 17.268 19.000 -1.236 0.000 0.819 93 A HN 0.467 nan 8.150 nan 0.000 0.442 94 S N -1.805 113.852 115.700 -0.073 0.000 2.423 94 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 94 S C 1.588 176.253 174.600 0.109 0.000 1.014 94 S CA 1.366 59.581 58.200 0.024 0.000 0.965 94 S CB -0.467 62.732 63.200 -0.002 0.000 0.785 94 S HN 0.614 nan 8.310 nan 0.000 0.495 95 F N 1.788 121.744 119.950 0.009 0.000 2.149 95 F HA 0.226 4.753 4.527 -0.000 0.000 0.294 95 F C 1.704 177.536 175.800 0.052 0.000 1.095 95 F CA 0.895 58.901 58.000 0.010 0.000 1.276 95 F CB -0.413 38.567 39.000 -0.033 0.000 1.023 95 F HN 0.115 nan 8.300 nan 0.000 0.480 96 I N 0.631 121.146 120.570 -0.091 0.000 2.623 96 I HA -0.248 3.922 4.170 -0.000 0.000 0.261 96 I C 1.663 177.891 176.117 0.185 0.000 1.204 96 I CA 1.319 62.602 61.300 -0.028 0.000 1.444 96 I CB -0.339 37.818 38.000 0.262 0.000 1.094 96 I HN 0.355 nan 8.210 nan 0.000 0.451 97 E N -0.258 120.053 120.200 0.185 0.000 2.290 97 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 97 E C 2.035 178.704 176.600 0.115 0.000 0.948 97 E CA 0.155 56.713 56.400 0.263 0.000 0.895 97 E CB -0.041 29.836 29.700 0.295 0.000 0.865 97 E HN 0.477 nan 8.360 nan 0.000 0.486 98 Q N 0.890 120.687 119.800 -0.005 0.000 2.135 98 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 98 Q C 2.444 178.377 176.000 -0.112 0.000 0.981 98 Q CA 1.061 56.833 55.803 -0.052 0.000 0.856 98 Q CB -0.523 28.181 28.738 -0.056 0.000 0.902 98 Q HN 0.161 nan 8.270 nan 0.000 0.425 99 V N 1.403 121.153 119.914 -0.272 0.000 2.229 99 V HA -0.246 3.873 4.120 -0.000 0.000 0.243 99 V C 2.442 178.619 176.094 0.139 0.000 1.042 99 V CA 1.642 63.826 62.300 -0.193 0.000 1.000 99 V CB -1.450 30.109 31.823 -0.441 0.000 0.637 99 V HN 0.345 nan 8.190 nan 0.000 0.446 100 A N 1.214 124.251 122.820 0.361 0.000 1.891 100 A HA -0.307 4.012 4.320 -0.000 0.000 0.221 100 A C 2.426 180.204 177.584 0.324 0.000 1.394 100 A CA 3.971 56.318 52.037 0.515 0.000 0.730 100 A CB -1.479 17.897 19.000 0.627 0.000 0.845 100 A HN 0.927 nan 8.150 nan 0.000 0.471 101 V N -0.984 119.060 119.914 0.217 0.000 2.236 101 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 101 V C 2.556 178.720 176.094 0.116 0.000 1.068 101 V CA 3.646 66.028 62.300 0.136 0.000 1.044 101 V CB -2.067 29.814 31.823 0.098 0.000 0.653 101 V HN 1.215 nan 8.190 nan 0.000 0.448 102 S N 0.790 116.550 115.700 0.099 0.000 2.380 102 S HA -0.360 4.110 4.470 -0.000 0.000 0.229 102 S C 2.059 176.713 174.600 0.089 0.000 1.050 102 S CA 2.854 61.098 58.200 0.074 0.000 1.100 102 S CB -0.643 62.587 63.200 0.049 0.000 0.984 102 S HN 0.577 nan 8.310 nan 0.000 0.434 103 M N 1.920 121.600 119.600 0.133 0.000 2.286 103 M HA -0.019 4.460 4.480 -0.000 0.000 0.262 103 M C 1.622 178.015 176.300 0.155 0.000 1.071 103 M CA 2.116 57.495 55.300 0.131 0.000 1.091 103 M CB -2.741 29.954 32.600 0.159 0.000 1.260 103 M HN 0.864 nan 8.290 nan 0.000 0.442 104 T N 0.000 114.692 114.554 0.230 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.201 62.100 0.169 0.000 1.349 104 T CB 0.000 68.922 68.868 0.091 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658