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 1dcp_1_F 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 0.000 175.317 175.328 -0.018 0.000 0.993 6 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 6 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 7 R N 1.056 121.666 120.500 0.184 0.000 2.318 7 R HA -0.093 4.247 4.340 0.000 0.000 0.352 7 R C -1.271 175.057 176.300 0.047 0.000 1.046 7 R CA 0.333 56.501 56.100 0.112 0.000 0.745 7 R CB -1.288 29.096 30.300 0.140 0.000 2.292 7 R HN 0.771 nan 8.270 nan 0.000 0.475 8 L N 3.395 124.636 121.223 0.030 0.000 2.615 8 L HA -0.018 4.322 4.340 0.000 0.000 0.284 8 L C 1.193 178.070 176.870 0.011 0.000 1.237 8 L CA 1.111 55.958 54.840 0.012 0.000 0.905 8 L CB 0.368 42.431 42.059 0.006 0.000 1.149 8 L HN 0.728 nan 8.230 nan 0.000 0.499 9 S N 2.235 117.937 115.700 0.003 0.000 2.562 9 S HA 0.401 4.871 4.470 0.000 0.000 0.275 9 S C 1.134 175.735 174.600 0.003 0.000 1.281 9 S CA -0.332 57.869 58.200 0.002 0.000 1.045 9 S CB 1.865 65.063 63.200 -0.004 0.000 0.962 9 S HN 0.706 nan 8.310 nan 0.000 0.503 10 A N 2.516 125.339 122.820 0.005 0.000 2.009 10 A HA -0.218 4.103 4.320 0.000 0.000 0.222 10 A C 1.806 179.392 177.584 0.004 0.000 1.175 10 A CA 2.218 54.259 52.037 0.006 0.000 0.651 10 A CB -1.087 17.917 19.000 0.007 0.000 0.815 10 A HN 0.971 nan 8.150 nan 0.000 0.459 11 E N -0.357 119.843 120.200 0.001 0.000 2.427 11 E HA -0.047 4.303 4.350 0.000 0.000 0.196 11 E C 1.679 178.277 176.600 -0.003 0.000 1.028 11 E CA 1.044 57.444 56.400 -0.001 0.000 0.864 11 E CB -0.024 29.675 29.700 -0.003 0.000 0.813 11 E HN 0.808 nan 8.360 nan 0.000 0.514 12 E N 0.443 120.641 120.200 -0.004 0.000 2.162 12 E HA 0.074 4.424 4.350 0.000 0.000 0.193 12 E C 1.897 178.494 176.600 -0.005 0.000 0.953 12 E CA -0.051 56.345 56.400 -0.007 0.000 0.849 12 E CB 0.093 29.786 29.700 -0.011 0.000 0.810 12 E HN 0.061 nan 8.360 nan 0.000 0.470 13 R N 1.133 121.633 120.500 -0.000 0.000 2.094 13 R HA -0.207 4.133 4.340 0.000 0.000 0.239 13 R C 2.464 178.767 176.300 0.005 0.000 1.137 13 R CA 2.308 58.410 56.100 0.003 0.000 0.943 13 R CB -0.912 29.395 30.300 0.011 0.000 0.850 13 R HN 0.357 nan 8.270 nan 0.000 0.433 14 D N 0.595 120.999 120.400 0.006 0.000 2.239 14 D HA -0.232 4.408 4.640 0.000 0.000 0.202 14 D C 1.541 177.844 176.300 0.006 0.000 0.993 14 D CA 1.825 55.829 54.000 0.008 0.000 0.874 14 D CB -0.400 40.404 40.800 0.007 0.000 0.922 14 D HN 0.699 nan 8.370 nan 0.000 0.464 15 Q N -2.038 117.763 119.800 0.002 0.000 2.164 15 Q HA 0.474 4.815 4.340 0.000 0.000 0.226 15 Q C 1.585 177.583 176.000 -0.003 0.000 0.813 15 Q CA -0.149 55.655 55.803 0.000 0.000 0.978 15 Q CB 0.603 29.340 28.738 -0.002 0.000 1.149 15 Q HN 0.464 nan 8.270 nan 0.000 0.489 16 L N -0.292 120.927 121.223 -0.006 0.000 2.445 16 L HA 0.220 4.560 4.340 0.000 0.000 0.207 16 L C 1.851 178.711 176.870 -0.017 0.000 1.053 16 L CA 0.260 55.090 54.840 -0.016 0.000 0.841 16 L CB 0.173 42.217 42.059 -0.025 0.000 1.074 16 L HN 0.205 nan 8.230 nan 0.000 0.479 17 L N 0.186 121.405 121.223 -0.006 0.000 2.179 17 L HA -0.037 4.303 4.340 0.000 0.000 0.208 17 L C -0.479 176.407 176.870 0.026 0.000 1.096 17 L CA 0.639 55.482 54.840 0.005 0.000 0.779 17 L CB -1.298 40.773 42.059 0.019 0.000 0.922 17 L HN 0.158 nan 8.230 nan 0.000 0.443 18 P HA -0.173 nan 4.420 nan 0.000 0.217 18 P C 0.978 178.301 177.300 0.038 0.000 1.151 18 P CA 1.414 64.532 63.100 0.031 0.000 0.849 18 P CB -0.112 31.601 31.700 0.022 0.000 0.787 19 N N -0.587 118.132 118.700 0.032 0.000 2.109 19 N HA -0.048 4.692 4.740 0.000 0.000 0.188 19 N C 1.913 177.464 175.510 0.069 0.000 1.034 19 N CA 1.034 54.109 53.050 0.040 0.000 0.846 19 N CB -0.804 37.700 38.487 0.028 0.000 1.010 19 N HN 0.164 nan 8.380 nan 0.000 0.425 20 L N 1.314 122.575 121.223 0.063 0.000 2.013 20 L HA -0.169 4.172 4.340 0.000 0.000 0.212 20 L C 2.617 179.626 176.870 0.231 0.000 1.073 20 L CA 1.241 56.153 54.840 0.120 0.000 0.753 20 L CB -0.415 41.611 42.059 -0.056 0.000 0.890 20 L HN 0.150 nan 8.230 nan 0.000 0.432 21 R N -0.176 120.417 120.500 0.155 0.000 2.103 21 R HA -0.199 4.141 4.340 0.000 0.000 0.242 21 R C 2.382 178.747 176.300 0.109 0.000 1.142 21 R CA 1.486 57.673 56.100 0.145 0.000 0.960 21 R CB -0.518 29.839 30.300 0.095 0.000 0.858 21 R HN 0.404 nan 8.270 nan 0.000 0.439 22 A N 0.142 123.014 122.820 0.087 0.000 2.019 22 A HA -0.092 4.228 4.320 0.000 0.000 0.219 22 A C 2.029 179.642 177.584 0.048 0.000 1.164 22 A CA 1.232 53.302 52.037 0.056 0.000 0.644 22 A CB -0.105 18.924 19.000 0.048 0.000 0.805 22 A HN 0.230 nan 8.150 nan 0.000 0.449 23 V N -1.455 118.509 119.914 0.083 0.000 3.596 23 V HA 0.449 4.569 4.120 0.000 0.000 0.289 23 V C 1.253 177.342 176.094 -0.009 0.000 1.336 23 V CA 1.344 63.681 62.300 0.061 0.000 1.137 23 V CB -0.069 31.823 31.823 0.114 0.000 0.966 23 V HN 1.108 nan 8.190 nan 0.000 0.428 24 G N -1.031 107.765 108.800 -0.006 0.000 2.255 24 G HA2 -0.219 3.741 3.960 0.000 0.000 0.196 24 G HA3 -0.219 3.741 3.960 0.000 0.000 0.196 24 G C -0.204 174.617 174.900 -0.133 0.000 0.998 24 G CA -0.245 44.772 45.100 -0.139 0.000 0.656 24 G HN 0.412 nan 8.290 nan 0.000 0.490 25 W N 2.163 123.442 121.300 -0.036 0.000 2.253 25 W HA 0.647 5.307 4.660 0.000 0.000 0.322 25 W C 0.414 176.959 176.519 0.044 0.000 1.342 25 W CA -0.179 57.170 57.345 0.007 0.000 1.218 25 W CB 0.531 30.019 29.460 0.046 0.000 1.205 25 W HN -0.025 nan 8.180 nan 0.000 0.551 26 N N 2.171 121.065 118.700 0.323 0.000 2.335 26 N HA 0.246 4.986 4.740 0.000 0.000 0.304 26 N C -1.090 174.588 175.510 0.281 0.000 1.135 26 N CA -0.753 52.447 53.050 0.251 0.000 0.817 26 N CB 1.570 40.164 38.487 0.178 0.000 1.294 26 N HN 0.443 nan 8.380 nan 0.000 0.497 27 E N 1.197 121.509 120.200 0.188 0.000 2.200 27 E HA 0.272 4.622 4.350 0.000 0.000 0.283 27 E C -0.112 176.560 176.600 0.120 0.000 1.015 27 E CA -0.487 56.006 56.400 0.155 0.000 0.819 27 E CB 1.344 31.109 29.700 0.108 0.000 1.081 27 E HN 0.294 nan 8.360 nan 0.000 0.397 28 L N 2.973 124.269 121.223 0.121 0.000 2.453 28 L HA 0.040 4.380 4.340 0.000 0.000 0.272 28 L C 0.636 177.536 176.870 0.049 0.000 1.182 28 L CA 0.379 55.261 54.840 0.070 0.000 0.858 28 L CB 0.318 42.418 42.059 0.070 0.000 1.120 28 L HN 0.453 nan 8.230 nan 0.000 0.474 29 E N 2.281 122.497 120.200 0.026 0.000 2.028 29 E HA 0.342 4.692 4.350 0.000 0.000 0.266 29 E C 0.597 177.205 176.600 0.014 0.000 0.962 29 E CA 0.214 56.626 56.400 0.021 0.000 0.784 29 E CB 1.038 30.747 29.700 0.015 0.000 1.114 29 E HN 0.827 nan 8.360 nan 0.000 0.414 30 G N 3.761 112.572 108.800 0.019 0.000 2.273 30 G HA2 -0.158 3.802 3.960 0.000 0.000 0.162 30 G HA3 -0.158 3.802 3.960 0.000 0.000 0.162 30 G C 0.346 175.257 174.900 0.019 0.000 1.006 30 G CA -0.363 44.745 45.100 0.014 0.000 0.704 30 G HN 0.390 nan 8.290 nan 0.000 0.487 31 R N 0.308 120.825 120.500 0.028 0.000 2.566 31 R HA 0.379 4.719 4.340 0.000 0.000 0.271 31 R C -2.006 174.324 176.300 0.050 0.000 1.071 31 R CA -0.732 55.391 56.100 0.038 0.000 0.915 31 R CB 1.399 31.724 30.300 0.043 0.000 1.228 31 R HN 0.036 nan 8.270 nan 0.000 0.449 32 D N 2.682 123.111 120.400 0.049 0.000 2.508 32 D HA 0.431 5.071 4.640 0.000 0.000 0.224 32 D C -1.320 175.025 176.300 0.075 0.000 1.171 32 D CA 0.463 54.496 54.000 0.055 0.000 1.006 32 D CB 0.419 41.244 40.800 0.040 0.000 1.073 32 D HN 0.641 nan 8.370 nan 0.000 0.513 33 A N 2.515 125.395 122.820 0.100 0.000 2.586 33 A HA 0.611 4.931 4.320 0.000 0.000 0.291 33 A C -0.965 176.735 177.584 0.194 0.000 1.062 33 A CA -0.877 51.245 52.037 0.141 0.000 0.666 33 A CB 0.711 19.804 19.000 0.155 0.000 1.281 33 A HN 0.396 nan 8.150 nan 0.000 0.421 34 I N -1.896 118.829 120.570 0.259 0.000 2.693 34 I HA 0.946 5.116 4.170 0.000 0.000 0.303 34 I C -0.854 175.648 176.117 0.642 0.000 1.025 34 I CA -0.837 60.699 61.300 0.394 0.000 1.086 34 I CB 1.923 40.111 38.000 0.312 0.000 1.268 34 I HN 0.627 nan 8.210 nan 0.000 0.440 35 F N 3.629 123.868 119.950 0.482 0.000 2.588 35 F HA 0.734 5.261 4.527 0.001 0.000 0.310 35 F C -0.949 174.825 175.800 -0.044 0.000 1.082 35 F CA -0.568 57.613 58.000 0.302 0.000 0.929 35 F CB 1.972 41.070 39.000 0.163 0.000 1.254 35 F HN 0.678 nan 8.300 nan 0.000 0.455 36 K N 4.000 123.754 120.400 -1.076 0.000 2.557 36 K HA 0.276 4.596 4.320 0.000 0.000 0.257 36 K C -1.999 173.770 176.600 -1.384 0.000 0.933 36 K CA -0.686 54.773 56.287 -1.381 0.000 0.820 36 K CB 1.961 33.126 32.500 -2.226 0.000 1.330 36 K HN 0.793 nan 8.250 nan 0.000 0.432 37 Q N 4.181 123.278 119.800 -1.172 0.000 2.293 37 Q HA 0.416 4.756 4.340 0.000 0.000 0.261 37 Q C -1.473 173.997 176.000 -0.883 0.000 0.960 37 Q CA -0.650 54.574 55.803 -0.965 0.000 0.882 37 Q CB 0.767 28.997 28.738 -0.846 0.000 1.275 37 Q HN 0.424 nan 8.270 nan 0.000 0.445 38 F N 1.674 121.367 119.950 -0.428 0.000 2.507 38 F HA 0.477 5.004 4.527 0.000 0.000 0.327 38 F C 0.105 175.691 175.800 -0.356 0.000 1.068 38 F CA -0.736 56.992 58.000 -0.453 0.000 0.965 38 F CB 1.604 40.247 39.000 -0.595 0.000 1.192 38 F HN 0.522 nan 8.300 nan 0.000 0.476 39 H N 2.056 120.824 119.070 -0.504 0.000 2.759 39 H HA 0.532 5.088 4.556 0.000 0.000 0.354 39 H C -1.832 173.122 175.328 -0.623 0.000 1.074 39 H CA -0.681 55.161 56.048 -0.343 0.000 1.226 39 H CB 1.582 31.216 29.762 -0.214 0.000 1.648 39 H HN 0.525 nan 8.280 nan 0.000 0.529 40 F N 1.796 121.584 119.950 -0.269 0.000 2.640 40 F HA 0.270 4.797 4.527 0.000 0.000 0.324 40 F C 1.604 177.304 175.800 -0.166 0.000 1.077 40 F CA -0.878 57.023 58.000 -0.166 0.000 0.965 40 F CB 1.427 40.303 39.000 -0.207 0.000 1.351 40 F HN 0.392 nan 8.300 nan 0.000 0.487 41 K N -0.530 119.958 120.400 0.147 0.000 2.097 41 K HA -0.081 4.239 4.320 0.000 0.000 0.205 41 K C -0.598 176.036 176.600 0.057 0.000 1.050 41 K CA 1.710 58.055 56.287 0.097 0.000 0.938 41 K CB -0.036 32.520 32.500 0.095 0.000 0.718 41 K HN 0.801 nan 8.250 nan 0.000 0.442 42 D N -3.149 117.232 120.400 -0.033 0.000 2.759 42 D HA -0.016 4.624 4.640 0.000 0.000 0.321 42 D C 0.224 176.311 176.300 -0.355 0.000 1.267 42 D CA -0.733 53.136 54.000 -0.219 0.000 0.933 42 D CB -0.339 40.421 40.800 -0.067 0.000 1.431 42 D HN -0.127 nan 8.370 nan 0.000 0.504 43 F N 0.498 120.032 119.950 -0.693 0.000 2.206 43 F HA 0.038 4.565 4.527 0.000 0.000 0.298 43 F C 1.819 177.477 175.800 -0.236 0.000 1.090 43 F CA 1.368 59.069 58.000 -0.498 0.000 1.323 43 F CB -0.180 38.526 39.000 -0.491 0.000 1.028 43 F HN 0.436 nan 8.300 nan 0.000 0.492 44 N N 0.696 119.286 118.700 -0.184 0.000 2.104 44 N HA -0.233 4.507 4.740 0.000 0.000 0.190 44 N C 2.129 177.479 175.510 -0.266 0.000 1.024 44 N CA 1.439 54.377 53.050 -0.187 0.000 0.853 44 N CB -0.180 38.269 38.487 -0.064 0.000 1.008 44 N HN 0.332 nan 8.380 nan 0.000 0.424 45 R N 0.226 120.565 120.500 -0.269 0.000 2.075 45 R HA 0.011 4.351 4.340 0.000 0.000 0.232 45 R C 2.373 178.264 176.300 -0.682 0.000 1.126 45 R CA 1.252 57.143 56.100 -0.348 0.000 0.963 45 R CB -0.268 29.913 30.300 -0.198 0.000 0.858 45 R HN 0.248 nan 8.270 nan 0.000 0.435 46 A N 0.495 122.869 122.820 -0.743 0.000 1.865 46 A HA -0.222 4.098 4.320 0.000 0.000 0.217 46 A C 1.970 179.176 177.584 -0.630 0.000 1.191 46 A CA 1.342 52.870 52.037 -0.849 0.000 0.623 46 A CB -0.783 17.949 19.000 -0.445 0.000 0.826 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 F N 1.008 120.448 119.950 -0.850 0.000 2.102 47 F HA -0.030 4.497 4.527 0.000 0.000 0.298 47 F C 2.442 177.970 175.800 -0.454 0.000 1.105 47 F CA 1.428 58.973 58.000 -0.759 0.000 1.239 47 F CB -0.777 37.575 39.000 -1.080 0.000 0.991 47 F HN 0.222 nan 8.300 nan 0.000 0.474 48 G N -0.464 108.120 108.800 -0.360 0.000 2.469 48 G HA2 -0.367 3.594 3.960 0.000 0.000 0.219 48 G HA3 -0.367 3.594 3.960 0.000 0.000 0.219 48 G C 1.677 176.406 174.900 -0.286 0.000 1.150 48 G CA 0.987 45.927 45.100 -0.268 0.000 0.763 48 G HN 0.462 nan 8.290 nan 0.000 0.561 49 F N 1.113 120.755 119.950 -0.514 0.000 2.075 49 F HA 0.006 4.533 4.527 0.000 0.000 0.297 49 F C 2.795 178.394 175.800 -0.335 0.000 1.113 49 F CA 1.745 59.490 58.000 -0.426 0.000 1.218 49 F CB -0.244 38.363 39.000 -0.655 0.000 0.984 49 F HN 0.064 nan 8.300 nan 0.000 0.472 50 M N 0.113 119.414 119.600 -0.497 0.000 2.089 50 M HA -0.282 4.199 4.480 0.000 0.000 0.257 50 M C 2.053 178.087 176.300 -0.444 0.000 1.071 50 M CA 2.566 57.490 55.300 -0.626 0.000 1.096 50 M CB -1.064 30.935 32.600 -1.003 0.000 1.330 50 M HN 0.224 nan 8.290 nan 0.000 0.403 51 T N -0.067 114.134 114.554 -0.589 0.000 2.622 51 T HA -0.133 4.217 4.350 0.000 0.000 0.266 51 T C 1.863 176.458 174.700 -0.175 0.000 1.047 51 T CA 1.078 62.967 62.100 -0.352 0.000 1.159 51 T CB -0.341 68.335 68.868 -0.320 0.000 0.863 51 T HN 0.318 nan 8.240 nan 0.000 0.422 52 R N 0.461 120.857 120.500 -0.173 0.000 2.113 52 R HA -0.109 4.231 4.340 0.000 0.000 0.244 52 R C 2.486 178.801 176.300 0.025 0.000 1.142 52 R CA 1.221 57.288 56.100 -0.056 0.000 0.953 52 R CB -1.206 29.056 30.300 -0.065 0.000 0.860 52 R HN 0.301 nan 8.270 nan 0.000 0.438 53 V N 0.979 120.838 119.914 -0.091 0.000 2.343 53 V HA -0.246 3.874 4.120 0.000 0.000 0.247 53 V C 2.568 178.629 176.094 -0.054 0.000 1.051 53 V CA 1.816 64.110 62.300 -0.009 0.000 1.036 53 V CB -0.782 30.930 31.823 -0.186 0.000 0.654 53 V HN 0.397 nan 8.190 nan 0.000 0.451 54 A N -0.120 122.707 122.820 0.012 0.000 1.883 54 A HA -0.215 4.105 4.320 0.000 0.000 0.217 54 A C 2.205 179.746 177.584 -0.072 0.000 1.186 54 A CA 2.029 54.076 52.037 0.016 0.000 0.624 54 A CB -0.617 18.442 19.000 0.098 0.000 0.822 54 A HN 0.505 nan 8.150 nan 0.000 0.444 55 L N -1.249 119.933 121.223 -0.068 0.000 2.013 55 L HA -0.289 4.051 4.340 0.000 0.000 0.212 55 L C 2.897 179.667 176.870 -0.166 0.000 1.073 55 L CA 1.876 56.664 54.840 -0.085 0.000 0.753 55 L CB -0.496 41.532 42.059 -0.053 0.000 0.890 55 L HN 0.389 nan 8.230 nan 0.000 0.432 56 Q N -0.280 119.364 119.800 -0.261 0.000 2.079 56 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 56 Q C 2.274 178.036 176.000 -0.395 0.000 0.974 56 Q CA 1.900 57.418 55.803 -0.474 0.000 0.840 56 Q CB -0.399 27.727 28.738 -1.020 0.000 0.898 56 Q HN 0.460 nan 8.270 nan 0.000 0.430 57 A N 0.478 123.073 122.820 -0.375 0.000 1.908 57 A HA -0.216 4.104 4.320 0.000 0.000 0.218 57 A C 2.014 179.289 177.584 -0.515 0.000 1.181 57 A CA 1.793 53.525 52.037 -0.508 0.000 0.627 57 A CB -0.565 18.054 19.000 -0.635 0.000 0.818 57 A HN 0.312 nan 8.150 nan 0.000 0.445 58 E N -0.303 119.715 120.200 -0.303 0.000 2.072 58 E HA -0.175 4.175 4.350 0.000 0.000 0.191 58 E C 2.024 178.549 176.600 -0.125 0.000 0.985 58 E CA 1.545 57.862 56.400 -0.138 0.000 0.801 58 E CB -0.253 29.421 29.700 -0.043 0.000 0.750 58 E HN 0.725 nan 8.360 nan 0.000 0.452 59 K N 0.684 120.990 120.400 -0.158 0.000 2.063 59 K HA -0.080 4.240 4.320 0.000 0.000 0.208 59 K C 2.104 178.625 176.600 -0.131 0.000 1.048 59 K CA 1.071 57.276 56.287 -0.137 0.000 0.928 59 K CB -0.178 32.220 32.500 -0.171 0.000 0.713 59 K HN 0.071 nan 8.250 nan 0.000 0.442 60 L N -0.180 120.939 121.223 -0.173 0.000 2.270 60 L HA -0.003 4.337 4.340 0.000 0.000 0.210 60 L C 0.193 177.010 176.870 -0.087 0.000 1.104 60 L CA 0.645 55.400 54.840 -0.143 0.000 0.804 60 L CB -0.277 41.678 42.059 -0.173 0.000 0.937 60 L HN 0.412 nan 8.230 nan 0.000 0.450 61 D N 0.298 120.629 120.400 -0.114 0.000 2.718 61 D HA -0.253 4.387 4.640 0.000 0.000 0.242 61 D C -0.304 176.023 176.300 0.045 0.000 1.123 61 D CA 0.739 54.729 54.000 -0.016 0.000 0.690 61 D CB -1.102 39.722 40.800 0.040 0.000 1.059 61 D HN 0.520 nan 8.370 nan 0.000 0.429 62 H N -0.152 118.741 119.070 -0.295 0.000 3.240 62 H HA 0.439 4.995 4.556 0.000 0.000 0.329 62 H C -1.046 174.027 175.328 -0.426 0.000 1.024 62 H CA -0.566 55.364 56.048 -0.197 0.000 1.487 62 H CB 0.681 30.353 29.762 -0.151 0.000 1.909 62 H HN 0.137 nan 8.280 nan 0.000 0.465 63 H N 4.232 123.044 119.070 -0.429 0.000 2.573 63 H HA 0.471 5.027 4.556 0.000 0.000 0.351 63 H C -2.173 172.873 175.328 -0.471 0.000 1.163 63 H CA -1.722 54.084 56.048 -0.402 0.000 1.205 63 H CB 1.223 30.808 29.762 -0.294 0.000 1.605 63 H HN 0.480 nan 8.280 nan 0.000 0.525 64 P HA 0.287 nan 4.420 nan 0.000 0.285 64 P C -0.978 176.143 177.300 -0.298 0.000 1.285 64 P CA -0.943 61.934 63.100 -0.372 0.000 0.854 64 P CB 1.572 32.908 31.700 -0.608 0.000 1.180 65 E N 0.677 120.855 120.200 -0.038 0.000 2.073 65 E HA 0.338 4.688 4.350 0.000 0.000 0.269 65 E C -0.947 175.877 176.600 0.373 0.000 0.917 65 E CA -0.440 56.054 56.400 0.156 0.000 0.757 65 E CB 0.521 30.339 29.700 0.197 0.000 1.111 65 E HN 0.378 nan 8.360 nan 0.000 0.410 66 W N 3.354 124.806 121.300 0.253 0.000 2.950 66 W HA 0.653 5.313 4.660 0.000 0.000 0.340 66 W C -1.704 175.029 176.519 0.356 0.000 1.139 66 W CA -2.170 55.363 57.345 0.314 0.000 1.188 66 W CB -0.083 29.528 29.460 0.252 0.000 1.426 66 W HN 0.303 nan 8.180 nan 0.000 0.531 67 F N 3.225 123.430 119.950 0.424 0.000 2.565 67 F HA 0.565 5.092 4.527 0.000 0.000 0.313 67 F C -0.997 174.912 175.800 0.181 0.000 1.091 67 F CA -0.836 57.301 58.000 0.228 0.000 0.915 67 F CB 1.668 40.775 39.000 0.179 0.000 1.208 67 F HN 0.530 nan 8.300 nan 0.000 0.453 68 N N 5.104 123.347 118.700 -0.762 0.000 2.310 68 N HA 0.564 5.304 4.740 0.000 0.000 0.292 68 N C -2.434 172.716 175.510 -0.600 0.000 1.049 68 N CA -0.422 52.341 53.050 -0.479 0.000 0.849 68 N CB 2.483 40.849 38.487 -0.202 0.000 1.532 68 N HN 0.495 nan 8.380 nan 0.000 0.479 69 V N 4.704 124.452 119.914 -0.278 0.000 2.482 69 V HA 0.318 4.438 4.120 0.000 0.000 0.295 69 V C 0.261 176.443 176.094 0.147 0.000 1.026 69 V CA -0.531 61.719 62.300 -0.084 0.000 0.856 69 V CB 0.244 32.096 31.823 0.048 0.000 1.001 69 V HN 0.918 nan 8.190 nan 0.000 0.424 70 Y N 4.782 125.073 120.300 -0.015 0.000 2.796 70 Y HA -0.443 4.107 4.550 0.000 0.000 0.472 70 Y C 1.653 177.705 175.900 0.253 0.000 1.126 70 Y CA 2.590 60.731 58.100 0.069 0.000 2.780 70 Y CB -0.478 37.984 38.460 0.003 0.000 1.152 70 Y HN 0.850 nan 8.280 nan 0.000 0.616 71 N N 2.116 120.791 118.700 -0.042 0.000 2.295 71 N HA 0.180 4.920 4.740 0.000 0.000 0.221 71 N C -0.837 174.694 175.510 0.036 0.000 1.129 71 N CA 0.290 53.276 53.050 -0.107 0.000 0.836 71 N CB 0.334 38.716 38.487 -0.174 0.000 1.040 71 N HN 0.467 nan 8.380 nan 0.000 0.494 72 K N -0.228 120.256 120.400 0.139 0.000 2.328 72 K HA 0.642 4.962 4.320 0.000 0.000 0.246 72 K C -1.223 175.563 176.600 0.310 0.000 0.955 72 K CA -0.761 55.662 56.287 0.226 0.000 0.817 72 K CB 2.914 35.617 32.500 0.338 0.000 1.208 72 K HN -0.151 nan 8.250 nan 0.000 0.432 73 V N 2.491 122.641 119.914 0.393 0.000 2.655 73 V HA 0.277 4.397 4.120 0.000 0.000 0.301 73 V C -1.512 174.899 176.094 0.528 0.000 1.082 73 V CA -1.007 61.575 62.300 0.470 0.000 0.899 73 V CB 1.526 33.610 31.823 0.434 0.000 1.014 73 V HN 0.727 nan 8.190 nan 0.000 0.429 74 H N 4.253 123.566 119.070 0.405 0.000 2.481 74 H HA 0.743 5.299 4.556 0.000 0.000 0.333 74 H C -0.567 174.928 175.328 0.279 0.000 1.066 74 H CA -0.633 55.542 56.048 0.213 0.000 1.209 74 H CB 1.554 31.594 29.762 0.463 0.000 1.445 74 H HN 0.551 nan 8.280 nan 0.000 0.488 75 I N 2.472 123.089 120.570 0.079 0.000 2.433 75 I HA 0.320 4.490 4.170 0.000 0.000 0.292 75 I C -0.224 176.108 176.117 0.359 0.000 1.001 75 I CA -0.402 61.102 61.300 0.340 0.000 1.119 75 I CB 1.942 40.234 38.000 0.487 0.000 1.289 75 I HN 0.486 nan 8.210 nan 0.000 0.438 76 T N 6.858 121.700 114.554 0.480 0.000 2.841 76 T HA 0.668 5.018 4.350 0.000 0.000 0.283 76 T C -0.465 174.440 174.700 0.341 0.000 1.000 76 T CA -0.552 61.848 62.100 0.500 0.000 0.977 76 T CB 1.302 70.458 68.868 0.480 0.000 0.979 76 T HN 0.257 nan 8.240 nan 0.000 0.446 77 L N 2.110 123.530 121.223 0.328 0.000 2.365 77 L HA 0.859 5.199 4.340 0.000 0.000 0.273 77 L C -0.063 176.900 176.870 0.155 0.000 1.000 77 L CA -0.695 54.257 54.840 0.186 0.000 0.819 77 L CB 2.082 44.220 42.059 0.131 0.000 1.284 77 L HN 0.647 nan 8.230 nan 0.000 0.418 78 S N 0.272 116.041 115.700 0.115 0.000 2.565 78 S HA 0.449 4.919 4.470 0.000 0.000 0.274 78 S C -1.146 173.523 174.600 0.114 0.000 1.144 78 S CA -0.489 57.781 58.200 0.116 0.000 0.849 78 S CB 1.991 65.252 63.200 0.102 0.000 1.103 78 S HN 0.547 nan 8.310 nan 0.000 0.455 79 T N 3.726 118.366 114.554 0.144 0.000 2.738 79 T HA 0.281 4.631 4.350 0.000 0.000 0.298 79 T C 1.138 175.880 174.700 0.069 0.000 0.962 79 T CA -0.421 61.778 62.100 0.165 0.000 0.972 79 T CB 0.770 69.730 68.868 0.154 0.000 0.928 79 T HN 0.695 nan 8.240 nan 0.000 0.474 80 H N 3.255 122.314 119.070 -0.018 0.000 2.267 80 H HA -0.149 4.407 4.556 0.000 0.000 0.297 80 H C 1.940 177.228 175.328 -0.066 0.000 1.080 80 H CA 2.370 58.397 56.048 -0.035 0.000 1.278 80 H CB 0.216 29.956 29.762 -0.036 0.000 1.365 80 H HN 0.850 nan 8.280 nan 0.000 0.489 81 E N -0.238 119.940 120.200 -0.037 0.000 2.164 81 E HA -0.294 4.056 4.350 0.000 0.000 0.233 81 E C 2.333 178.753 176.600 -0.300 0.000 1.073 81 E CA 2.915 59.206 56.400 -0.182 0.000 0.941 81 E CB -0.252 29.277 29.700 -0.284 0.000 0.820 81 E HN 0.654 nan 8.360 nan 0.000 0.486 82 C N -1.252 117.823 119.300 -0.374 0.000 2.754 82 C HA 0.757 5.217 4.460 0.000 0.000 0.276 82 C C 0.977 175.906 174.990 -0.101 0.000 1.264 82 C CA -0.221 58.667 59.018 -0.217 0.000 1.700 82 C CB -0.734 26.931 27.740 -0.125 0.000 1.885 82 C HN 0.546 nan 8.230 nan 0.000 0.607 83 A N -0.317 122.423 122.820 -0.133 0.000 2.578 83 A HA 0.355 4.675 4.320 0.000 0.000 0.298 83 A C 0.872 178.443 177.584 -0.022 0.000 1.472 83 A CA 1.392 53.373 52.037 -0.092 0.000 0.734 83 A CB -1.611 17.325 19.000 -0.107 0.000 1.091 83 A HN 2.691 nan 8.150 nan 0.000 0.426 84 G N -1.498 107.307 108.800 0.008 0.000 2.345 84 G HA2 0.485 4.445 3.960 0.000 0.000 0.285 84 G HA3 0.485 4.445 3.960 0.000 0.000 0.285 84 G C -0.623 174.306 174.900 0.048 0.000 1.297 84 G CA -0.554 44.566 45.100 0.033 0.000 0.875 84 G HN 1.035 nan 8.290 nan 0.000 0.506 85 L N 1.254 122.506 121.223 0.047 0.000 2.426 85 L HA 0.542 4.882 4.340 0.000 0.000 0.271 85 L C 0.985 177.877 176.870 0.036 0.000 1.169 85 L CA 0.303 55.168 54.840 0.042 0.000 0.836 85 L CB 1.203 43.280 42.059 0.030 0.000 1.112 85 L HN 0.947 nan 8.230 nan 0.000 0.465 86 S N 0.691 116.402 115.700 0.019 0.000 2.651 86 S HA 0.276 4.746 4.470 0.000 0.000 0.279 86 S C 0.464 175.033 174.600 -0.052 0.000 1.148 86 S CA -0.895 57.309 58.200 0.006 0.000 0.837 86 S CB 1.640 64.857 63.200 0.029 0.000 1.138 86 S HN 0.673 nan 8.310 nan 0.000 0.478 87 E N 0.896 121.063 120.200 -0.055 0.000 2.108 87 E HA -0.249 4.102 4.350 0.000 0.000 0.203 87 E C 2.027 178.538 176.600 -0.149 0.000 1.022 87 E CA 1.776 58.125 56.400 -0.085 0.000 0.823 87 E CB -0.255 29.400 29.700 -0.075 0.000 0.744 87 E HN 0.529 nan 8.360 nan 0.000 0.456 88 R N 0.806 121.161 120.500 -0.240 0.000 2.103 88 R HA -0.168 4.172 4.340 0.000 0.000 0.242 88 R C 1.841 177.907 176.300 -0.391 0.000 1.142 88 R CA 1.496 57.320 56.100 -0.460 0.000 0.960 88 R CB -0.504 29.204 30.300 -0.987 0.000 0.858 88 R HN 0.287 nan 8.270 nan 0.000 0.439 89 D N 1.009 121.270 120.400 -0.231 0.000 2.097 89 D HA -0.125 4.516 4.640 0.000 0.000 0.195 89 D C 2.057 178.262 176.300 -0.159 0.000 0.989 89 D CA 0.970 54.928 54.000 -0.070 0.000 0.827 89 D CB -0.119 40.682 40.800 0.001 0.000 0.966 89 D HN 0.091 nan 8.370 nan 0.000 0.456 90 I N 1.708 122.183 120.570 -0.158 0.000 2.163 90 I HA -0.231 3.939 4.170 0.000 0.000 0.243 90 I C 2.155 178.186 176.117 -0.143 0.000 1.085 90 I CA 0.936 62.136 61.300 -0.166 0.000 1.347 90 I CB -1.342 36.589 38.000 -0.115 0.000 1.044 90 I HN 0.066 nan 8.210 nan 0.000 0.408 91 N N 0.693 119.320 118.700 -0.121 0.000 2.058 91 N HA -0.185 4.555 4.740 0.000 0.000 0.191 91 N C 1.930 177.415 175.510 -0.041 0.000 1.037 91 N CA 1.202 54.202 53.050 -0.083 0.000 0.848 91 N CB -0.171 38.246 38.487 -0.117 0.000 1.021 91 N HN 0.153 nan 8.380 nan 0.000 0.422 92 L N 1.693 122.875 121.223 -0.069 0.000 2.042 92 L HA -0.085 4.255 4.340 0.000 0.000 0.210 92 L C 2.311 179.213 176.870 0.054 0.000 1.076 92 L CA 1.561 56.403 54.840 0.004 0.000 0.749 92 L CB -1.099 40.970 42.059 0.017 0.000 0.893 92 L HN 0.118 nan 8.230 nan 0.000 0.432 93 A N -1.210 121.542 122.820 -0.113 0.000 1.873 93 A HA -0.277 4.043 4.320 0.000 0.000 0.218 93 A C 2.373 179.952 177.584 -0.009 0.000 1.193 93 A CA 2.503 54.380 52.037 -0.267 0.000 0.629 93 A CB -1.143 17.429 19.000 -0.713 0.000 0.826 93 A HN 0.566 nan 8.150 nan 0.000 0.447 94 S N -0.837 114.854 115.700 -0.015 0.000 2.370 94 S HA -0.190 4.280 4.470 0.000 0.000 0.226 94 S C 1.705 176.376 174.600 0.118 0.000 1.033 94 S CA 1.542 59.777 58.200 0.059 0.000 1.011 94 S CB -0.676 62.544 63.200 0.034 0.000 0.852 94 S HN 0.597 nan 8.310 nan 0.000 0.457 95 F N 2.583 122.537 119.950 0.007 0.000 2.046 95 F HA -0.130 4.397 4.527 0.000 0.000 0.297 95 F C 2.003 177.836 175.800 0.055 0.000 1.123 95 F CA 1.222 59.228 58.000 0.009 0.000 1.199 95 F CB -0.519 38.458 39.000 -0.039 0.000 0.972 95 F HN 0.082 nan 8.300 nan 0.000 0.474 96 I N 0.023 120.661 120.570 0.113 0.000 2.151 96 I HA -0.334 3.837 4.170 0.000 0.000 0.243 96 I C 2.410 178.624 176.117 0.161 0.000 1.080 96 I CA 1.711 63.070 61.300 0.097 0.000 1.339 96 I CB -0.687 37.503 38.000 0.318 0.000 1.039 96 I HN 0.194 nan 8.210 nan 0.000 0.409 97 E N 1.107 121.472 120.200 0.276 0.000 2.048 97 E HA -0.289 4.061 4.350 0.000 0.000 0.202 97 E C 2.149 178.837 176.600 0.146 0.000 1.021 97 E CA 1.863 58.450 56.400 0.312 0.000 0.825 97 E CB -0.299 29.570 29.700 0.282 0.000 0.756 97 E HN 0.438 nan 8.360 nan 0.000 0.454 98 Q N -0.616 119.192 119.800 0.014 0.000 2.030 98 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 98 Q C 2.285 178.229 176.000 -0.092 0.000 0.986 98 Q CA 1.891 57.658 55.803 -0.060 0.000 0.843 98 Q CB -0.171 28.477 28.738 -0.149 0.000 0.904 98 Q HN 0.221 nan 8.270 nan 0.000 0.420 99 V N 0.974 120.748 119.914 -0.233 0.000 2.392 99 V HA -0.307 3.813 4.120 0.000 0.000 0.249 99 V C 2.240 178.436 176.094 0.170 0.000 1.059 99 V CA 1.790 64.015 62.300 -0.126 0.000 1.051 99 V CB -1.145 30.507 31.823 -0.285 0.000 0.658 99 V HN 0.390 nan 8.190 nan 0.000 0.455 100 A N 0.904 123.872 122.820 0.247 0.000 1.873 100 A HA -0.138 4.183 4.320 0.000 0.000 0.215 100 A C 2.433 180.109 177.584 0.153 0.000 1.186 100 A CA 2.134 54.308 52.037 0.230 0.000 0.616 100 A CB -0.838 18.245 19.000 0.137 0.000 0.823 100 A HN 0.636 nan 8.150 nan 0.000 0.442 101 V N -0.871 119.104 119.914 0.102 0.000 2.380 101 V HA -0.251 3.869 4.120 0.000 0.000 0.251 101 V C 2.514 178.643 176.094 0.058 0.000 1.063 101 V CA 2.741 65.078 62.300 0.062 0.000 1.055 101 V CB -1.666 30.184 31.823 0.045 0.000 0.657 101 V HN 0.716 nan 8.190 nan 0.000 0.455 102 S N -0.073 115.660 115.700 0.057 0.000 2.399 102 S HA -0.249 4.222 4.470 0.000 0.000 0.231 102 S C 1.932 176.568 174.600 0.059 0.000 1.022 102 S CA 2.036 60.261 58.200 0.042 0.000 0.983 102 S CB -0.511 62.699 63.200 0.017 0.000 0.803 102 S HN 0.526 nan 8.310 nan 0.000 0.480 103 M N 1.673 121.337 119.600 0.106 0.000 2.123 103 M HA 0.130 4.610 4.480 0.000 0.000 0.263 103 M C 0.726 177.106 176.300 0.134 0.000 1.069 103 M CA 1.637 57.011 55.300 0.123 0.000 1.133 103 M CB -0.962 31.756 32.600 0.196 0.000 1.356 103 M HN 0.600 nan 8.290 nan 0.000 0.415 104 T N 0.000 114.642 114.554 0.146 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.158 62.100 0.097 0.000 1.349 104 T CB 0.000 68.904 68.868 0.060 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658