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_E 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 -0.023 0.000 0.993 6 H CA 0.000 56.035 56.048 -0.023 0.000 1.023 6 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 7 R N 1.129 121.621 120.500 -0.014 0.000 2.827 7 R HA 0.334 4.674 4.340 0.000 0.000 0.269 7 R C -0.171 176.118 176.300 -0.017 0.000 1.048 7 R CA -0.569 55.524 56.100 -0.012 0.000 1.173 7 R CB 0.238 30.535 30.300 -0.005 0.000 1.070 7 R HN 0.520 nan 8.270 nan 0.000 0.498 8 L N 1.692 122.904 121.223 -0.017 0.000 2.360 8 L HA 0.066 4.406 4.340 0.000 0.000 0.276 8 L C 0.108 176.969 176.870 -0.015 0.000 1.121 8 L CA 0.940 55.768 54.840 -0.020 0.000 0.845 8 L CB 1.175 43.221 42.059 -0.022 0.000 1.143 8 L HN 0.571 nan 8.230 nan 0.000 0.452 9 S N 3.297 118.987 115.700 -0.017 0.000 2.549 9 S HA 0.218 4.688 4.470 0.000 0.000 0.286 9 S C 1.497 176.091 174.600 -0.011 0.000 1.314 9 S CA -0.019 58.173 58.200 -0.013 0.000 1.062 9 S CB 0.824 64.016 63.200 -0.014 0.000 0.865 9 S HN 0.812 nan 8.310 nan 0.000 0.498 10 A N 3.844 126.660 122.820 -0.007 0.000 2.024 10 A HA 0.008 4.328 4.320 0.000 0.000 0.220 10 A C 2.178 179.759 177.584 -0.007 0.000 1.164 10 A CA 2.035 54.069 52.037 -0.005 0.000 0.643 10 A CB -1.429 17.570 19.000 -0.002 0.000 0.806 10 A HN 1.100 nan 8.150 nan 0.000 0.451 11 E N -0.020 120.175 120.200 -0.008 0.000 2.060 11 E HA -0.119 4.231 4.350 0.000 0.000 0.189 11 E C 1.739 178.332 176.600 -0.013 0.000 0.974 11 E CA 0.955 57.349 56.400 -0.009 0.000 0.808 11 E CB -0.799 28.895 29.700 -0.009 0.000 0.768 11 E HN 0.788 nan 8.360 nan 0.000 0.453 12 E N -0.066 120.125 120.200 -0.015 0.000 2.164 12 E HA -0.313 4.037 4.350 0.000 0.000 0.206 12 E C 2.433 179.019 176.600 -0.023 0.000 1.032 12 E CA 1.659 58.047 56.400 -0.021 0.000 0.832 12 E CB -0.186 29.500 29.700 -0.024 0.000 0.742 12 E HN 0.391 nan 8.360 nan 0.000 0.460 13 R N 0.601 121.090 120.500 -0.019 0.000 2.096 13 R HA -0.169 4.171 4.340 0.000 0.000 0.229 13 R C 2.129 178.419 176.300 -0.017 0.000 1.134 13 R CA 1.937 58.026 56.100 -0.018 0.000 0.917 13 R CB -0.382 29.911 30.300 -0.010 0.000 0.832 13 R HN 0.080 nan 8.270 nan 0.000 0.430 14 D N -0.253 120.141 120.400 -0.011 0.000 2.276 14 D HA -0.222 4.418 4.640 0.000 0.000 0.200 14 D C 1.815 178.108 176.300 -0.011 0.000 1.004 14 D CA 1.170 55.165 54.000 -0.008 0.000 0.898 14 D CB -0.030 40.766 40.800 -0.006 0.000 0.906 14 D HN 0.215 nan 8.370 nan 0.000 0.457 15 Q N -0.377 119.414 119.800 -0.015 0.000 2.178 15 Q HA 0.051 4.391 4.340 0.000 0.000 0.195 15 Q C 2.353 178.340 176.000 -0.021 0.000 0.960 15 Q CA 0.416 56.210 55.803 -0.016 0.000 0.843 15 Q CB -0.142 28.586 28.738 -0.017 0.000 0.927 15 Q HN 0.314 nan 8.270 nan 0.000 0.487 16 L N 0.585 121.791 121.223 -0.029 0.000 2.007 16 L HA -0.135 4.205 4.340 0.000 0.000 0.205 16 L C 2.619 179.461 176.870 -0.047 0.000 1.073 16 L CA 0.829 55.644 54.840 -0.041 0.000 0.744 16 L CB -0.589 41.439 42.059 -0.052 0.000 0.898 16 L HN 0.178 nan 8.230 nan 0.000 0.435 17 L N -0.250 120.947 121.223 -0.044 0.000 2.012 17 L HA -0.152 4.188 4.340 0.000 0.000 0.210 17 L C -0.118 176.739 176.870 -0.022 0.000 1.073 17 L CA 1.181 55.996 54.840 -0.042 0.000 0.748 17 L CB -2.476 39.567 42.059 -0.028 0.000 0.891 17 L HN 0.242 nan 8.230 nan 0.000 0.431 18 P HA -0.263 nan 4.420 nan 0.000 0.222 18 P C 0.864 178.166 177.300 0.004 0.000 1.159 18 P CA 2.487 65.585 63.100 -0.003 0.000 0.920 18 P CB -0.497 31.201 31.700 -0.004 0.000 0.793 19 N N -0.053 118.646 118.700 -0.002 0.000 2.149 19 N HA -0.148 4.592 4.740 0.000 0.000 0.188 19 N C 1.817 177.345 175.510 0.030 0.000 1.019 19 N CA 1.186 54.241 53.050 0.008 0.000 0.857 19 N CB -1.412 37.075 38.487 -0.001 0.000 0.997 19 N HN 0.194 nan 8.380 nan 0.000 0.426 20 L N -0.694 120.539 121.223 0.017 0.000 2.179 20 L HA 0.086 4.426 4.340 0.000 0.000 0.208 20 L C 2.692 179.694 176.870 0.221 0.000 1.096 20 L CA 0.534 55.421 54.840 0.078 0.000 0.779 20 L CB -0.226 41.739 42.059 -0.158 0.000 0.922 20 L HN 0.136 nan 8.230 nan 0.000 0.443 21 R N 1.075 121.638 120.500 0.105 0.000 2.075 21 R HA -0.088 4.252 4.340 0.000 0.000 0.232 21 R C 2.237 178.561 176.300 0.040 0.000 1.126 21 R CA 1.554 57.697 56.100 0.072 0.000 0.963 21 R CB -0.498 29.820 30.300 0.031 0.000 0.858 21 R HN 0.261 nan 8.270 nan 0.000 0.435 22 A N 0.058 122.899 122.820 0.036 0.000 2.019 22 A HA -0.071 4.249 4.320 0.000 0.000 0.219 22 A C 1.732 179.325 177.584 0.015 0.000 1.164 22 A CA 1.548 53.596 52.037 0.019 0.000 0.644 22 A CB -0.393 18.617 19.000 0.017 0.000 0.805 22 A HN 0.305 nan 8.150 nan 0.000 0.449 23 V N -4.729 115.213 119.914 0.047 0.000 3.444 23 V HA 0.616 4.736 4.120 0.000 0.000 0.308 23 V C 1.129 177.185 176.094 -0.063 0.000 1.371 23 V CA 0.549 62.865 62.300 0.027 0.000 1.141 23 V CB -0.666 31.212 31.823 0.091 0.000 1.037 23 V HN 1.242 nan 8.190 nan 0.000 0.433 24 G N -1.142 107.603 108.800 -0.090 0.000 2.231 24 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 24 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 24 G C -0.227 174.445 174.900 -0.381 0.000 0.996 24 G CA -0.273 44.668 45.100 -0.266 0.000 0.645 24 G HN 0.500 nan 8.290 nan 0.000 0.498 25 W N 1.059 122.219 121.300 -0.234 0.000 2.126 25 W HA 0.633 5.293 4.660 0.000 0.000 0.346 25 W C 0.620 176.915 176.519 -0.373 0.000 1.279 25 W CA 0.358 57.522 57.345 -0.302 0.000 1.259 25 W CB 0.447 29.798 29.460 -0.181 0.000 1.133 25 W HN 0.219 nan 8.180 nan 0.000 0.592 26 N N 0.328 118.812 118.700 -0.360 0.000 2.396 26 N HA 0.228 4.968 4.740 0.000 0.000 0.275 26 N C -1.634 173.716 175.510 -0.267 0.000 1.218 26 N CA -1.065 51.718 53.050 -0.445 0.000 0.812 26 N CB 1.918 39.898 38.487 -0.845 0.000 1.592 26 N HN 0.345 nan 8.380 nan 0.000 0.480 27 E N 0.880 121.106 120.200 0.043 0.000 2.266 27 E HA 0.337 4.687 4.350 0.000 0.000 0.277 27 E C -0.551 176.281 176.600 0.386 0.000 1.018 27 E CA -0.516 56.002 56.400 0.195 0.000 0.840 27 E CB 1.481 31.251 29.700 0.117 0.000 1.082 27 E HN 0.249 nan 8.360 nan 0.000 0.395 28 L N 2.515 123.964 121.223 0.377 0.000 2.417 28 L HA 0.053 4.393 4.340 0.000 0.000 0.268 28 L C 1.389 178.347 176.870 0.147 0.000 1.158 28 L CA 0.090 55.092 54.840 0.270 0.000 0.819 28 L CB 0.817 42.981 42.059 0.175 0.000 1.112 28 L HN 0.680 nan 8.230 nan 0.000 0.458 29 E N 1.402 121.658 120.200 0.092 0.000 2.122 29 E HA -0.053 4.297 4.350 0.000 0.000 0.190 29 E C 1.777 178.402 176.600 0.041 0.000 0.977 29 E CA 1.220 57.656 56.400 0.061 0.000 0.820 29 E CB -0.047 29.680 29.700 0.045 0.000 0.770 29 E HN 0.818 nan 8.360 nan 0.000 0.462 30 G N 1.179 109.994 108.800 0.026 0.000 2.553 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 30 G C 0.848 175.763 174.900 0.025 0.000 1.195 30 G CA 1.545 46.654 45.100 0.015 0.000 0.779 30 G HN 0.362 nan 8.290 nan 0.000 0.577 31 R N -1.388 119.136 120.500 0.039 0.000 2.929 31 R HA 0.438 4.778 4.340 0.000 0.000 0.259 31 R C -1.734 174.599 176.300 0.054 0.000 1.141 31 R CA -0.794 55.328 56.100 0.037 0.000 0.991 31 R CB 0.300 30.615 30.300 0.025 0.000 1.287 31 R HN -0.067 nan 8.270 nan 0.000 0.450 32 D N 0.303 120.726 120.400 0.039 0.000 2.453 32 D HA 0.566 5.206 4.640 0.000 0.000 0.223 32 D C -1.244 175.087 176.300 0.050 0.000 1.183 32 D CA 0.201 54.227 54.000 0.042 0.000 0.933 32 D CB 0.538 41.351 40.800 0.023 0.000 1.038 32 D HN 0.754 nan 8.370 nan 0.000 0.513 33 A N 2.939 125.815 122.820 0.093 0.000 2.586 33 A HA 0.561 4.881 4.320 0.000 0.000 0.291 33 A C -1.322 176.387 177.584 0.209 0.000 1.062 33 A CA -0.882 51.233 52.037 0.129 0.000 0.666 33 A CB 0.885 19.971 19.000 0.143 0.000 1.281 33 A HN 0.424 nan 8.150 nan 0.000 0.421 34 I N -0.855 119.857 120.570 0.237 0.000 2.740 34 I HA 0.981 5.151 4.170 0.000 0.000 0.303 34 I C -1.122 175.332 176.117 0.562 0.000 1.044 34 I CA -0.861 60.632 61.300 0.322 0.000 1.064 34 I CB 1.820 39.939 38.000 0.199 0.000 1.249 34 I HN 0.999 nan 8.210 nan 0.000 0.433 35 F N 2.975 123.174 119.950 0.415 0.000 2.650 35 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 35 F C -1.180 174.493 175.800 -0.213 0.000 1.091 35 F CA -0.857 57.250 58.000 0.179 0.000 0.962 35 F CB 1.611 40.649 39.000 0.064 0.000 1.363 35 F HN 0.600 nan 8.300 nan 0.000 0.482 36 K N 1.511 121.485 120.400 -0.710 0.000 2.589 36 K HA 0.192 4.512 4.320 0.000 0.000 0.265 36 K C -2.197 173.963 176.600 -0.733 0.000 0.935 36 K CA -0.371 55.248 56.287 -1.114 0.000 0.850 36 K CB 2.492 33.580 32.500 -2.353 0.000 1.372 36 K HN 1.044 nan 8.250 nan 0.000 0.420 37 Q N 3.287 122.706 119.800 -0.635 0.000 2.333 37 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 37 Q C -1.202 174.399 176.000 -0.666 0.000 0.989 37 Q CA -0.610 54.959 55.803 -0.390 0.000 0.842 37 Q CB 0.757 29.422 28.738 -0.121 0.000 1.262 37 Q HN 0.317 nan 8.270 nan 0.000 0.451 38 F N 1.896 121.552 119.950 -0.490 0.000 2.397 38 F HA 0.399 4.927 4.527 0.000 0.000 0.331 38 F C -0.203 175.043 175.800 -0.923 0.000 1.090 38 F CA -0.456 57.117 58.000 -0.712 0.000 1.065 38 F CB 1.199 39.780 39.000 -0.700 0.000 1.184 38 F HN 0.539 nan 8.300 nan 0.000 0.499 39 H N 1.732 120.480 119.070 -0.536 0.000 2.609 39 H HA 0.574 5.130 4.556 0.000 0.000 0.344 39 H C -1.160 173.807 175.328 -0.602 0.000 1.040 39 H CA -0.648 55.172 56.048 -0.380 0.000 1.216 39 H CB 1.316 30.957 29.762 -0.202 0.000 1.529 39 H HN 0.371 nan 8.280 nan 0.000 0.519 40 F N 0.284 120.258 119.950 0.041 0.000 2.639 40 F HA 0.346 4.873 4.527 0.000 0.000 0.339 40 F C 1.640 177.434 175.800 -0.010 0.000 1.071 40 F CA -1.083 56.899 58.000 -0.030 0.000 0.994 40 F CB 1.412 40.342 39.000 -0.117 0.000 1.341 40 F HN 0.380 nan 8.300 nan 0.000 0.498 41 K N -0.454 120.065 120.400 0.199 0.000 2.057 41 K HA -0.100 4.220 4.320 0.000 0.000 0.206 41 K C -0.561 176.092 176.600 0.089 0.000 1.050 41 K CA 1.795 58.152 56.287 0.117 0.000 0.935 41 K CB -0.106 32.449 32.500 0.091 0.000 0.715 41 K HN 0.838 nan 8.250 nan 0.000 0.439 42 D N -2.970 117.442 120.400 0.018 0.000 2.664 42 D HA -0.004 4.636 4.640 0.000 0.000 0.292 42 D C 0.315 176.443 176.300 -0.286 0.000 1.214 42 D CA -0.739 53.190 54.000 -0.118 0.000 0.932 42 D CB -0.239 40.581 40.800 0.034 0.000 1.420 42 D HN -0.078 nan 8.370 nan 0.000 0.471 43 F N 0.610 120.167 119.950 -0.655 0.000 2.234 43 F HA -0.056 4.471 4.527 0.000 0.000 0.299 43 F C 1.743 177.444 175.800 -0.165 0.000 1.087 43 F CA 1.412 59.143 58.000 -0.449 0.000 1.340 43 F CB -0.130 38.676 39.000 -0.324 0.000 1.031 43 F HN 0.396 nan 8.300 nan 0.000 0.500 44 N N 0.919 119.554 118.700 -0.108 0.000 2.104 44 N HA -0.237 4.503 4.740 0.000 0.000 0.190 44 N C 2.120 177.491 175.510 -0.232 0.000 1.024 44 N CA 1.479 54.444 53.050 -0.142 0.000 0.853 44 N CB -0.261 38.219 38.487 -0.011 0.000 1.008 44 N HN 0.377 nan 8.380 nan 0.000 0.424 45 R N -0.057 120.304 120.500 -0.231 0.000 2.093 45 R HA 0.093 4.433 4.340 0.000 0.000 0.224 45 R C 2.254 178.185 176.300 -0.616 0.000 1.101 45 R CA 0.962 56.880 56.100 -0.302 0.000 0.979 45 R CB -0.144 30.056 30.300 -0.167 0.000 0.877 45 R HN 0.226 nan 8.270 nan 0.000 0.441 46 A N 0.324 122.768 122.820 -0.627 0.000 1.877 46 A HA -0.192 4.128 4.320 0.000 0.000 0.216 46 A C 1.900 179.162 177.584 -0.536 0.000 1.186 46 A CA 1.110 52.710 52.037 -0.728 0.000 0.620 46 A CB -0.689 18.148 19.000 -0.272 0.000 0.822 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 F N 0.984 120.476 119.950 -0.764 0.000 2.171 47 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 47 F C 2.390 177.932 175.800 -0.430 0.000 1.090 47 F CA 1.348 58.927 58.000 -0.702 0.000 1.293 47 F CB -0.509 37.893 39.000 -0.997 0.000 1.013 47 F HN 0.232 nan 8.300 nan 0.000 0.486 48 G N -0.846 107.768 108.800 -0.309 0.000 2.422 48 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 48 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 48 G C 1.599 176.344 174.900 -0.258 0.000 1.140 48 G CA 0.716 45.676 45.100 -0.233 0.000 0.775 48 G HN 0.422 nan 8.290 nan 0.000 0.545 49 F N 1.547 121.193 119.950 -0.508 0.000 2.051 49 F HA -0.020 4.507 4.527 0.000 0.000 0.296 49 F C 2.732 178.329 175.800 -0.339 0.000 1.122 49 F CA 1.727 59.451 58.000 -0.461 0.000 1.201 49 F CB -0.343 38.183 39.000 -0.790 0.000 0.978 49 F HN 0.081 nan 8.300 nan 0.000 0.472 50 M N -0.139 119.064 119.600 -0.662 0.000 2.144 50 M HA -0.233 4.247 4.480 0.000 0.000 0.260 50 M C 1.948 177.942 176.300 -0.510 0.000 1.067 50 M CA 2.245 57.078 55.300 -0.779 0.000 1.095 50 M CB -0.949 30.951 32.600 -1.167 0.000 1.365 50 M HN 0.180 nan 8.290 nan 0.000 0.406 51 T N -0.013 114.189 114.554 -0.588 0.000 2.737 51 T HA -0.090 4.260 4.350 0.000 0.000 0.265 51 T C 1.858 176.464 174.700 -0.157 0.000 1.038 51 T CA 1.087 62.980 62.100 -0.345 0.000 1.144 51 T CB -0.235 68.457 68.868 -0.293 0.000 0.866 51 T HN 0.376 nan 8.240 nan 0.000 0.434 52 R N 0.389 120.802 120.500 -0.144 0.000 2.120 52 R HA -0.044 4.296 4.340 0.000 0.000 0.234 52 R C 2.414 178.767 176.300 0.087 0.000 1.123 52 R CA 0.955 57.053 56.100 -0.004 0.000 0.975 52 R CB -0.571 29.738 30.300 0.016 0.000 0.866 52 R HN 0.281 nan 8.270 nan 0.000 0.446 53 V N 0.619 120.520 119.914 -0.021 0.000 2.407 53 V HA -0.150 3.970 4.120 0.000 0.000 0.245 53 V C 2.450 178.502 176.094 -0.070 0.000 1.041 53 V CA 1.675 63.979 62.300 0.006 0.000 1.040 53 V CB -0.590 31.162 31.823 -0.118 0.000 0.671 53 V HN 0.344 nan 8.190 nan 0.000 0.455 54 A N 0.087 122.923 122.820 0.027 0.000 1.917 54 A HA -0.216 4.104 4.320 0.000 0.000 0.219 54 A C 2.229 179.794 177.584 -0.033 0.000 1.182 54 A CA 2.012 54.081 52.037 0.054 0.000 0.633 54 A CB -0.596 18.471 19.000 0.112 0.000 0.819 54 A HN 0.503 nan 8.150 nan 0.000 0.448 55 L N -1.152 120.039 121.223 -0.054 0.000 2.017 55 L HA -0.227 4.113 4.340 0.000 0.000 0.208 55 L C 2.991 179.762 176.870 -0.166 0.000 1.073 55 L CA 1.439 56.233 54.840 -0.076 0.000 0.745 55 L CB -0.513 41.516 42.059 -0.050 0.000 0.894 55 L HN 0.401 nan 8.230 nan 0.000 0.432 56 Q N -0.270 119.356 119.800 -0.290 0.000 2.050 56 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 56 Q C 2.426 178.195 176.000 -0.385 0.000 0.980 56 Q CA 1.738 57.239 55.803 -0.502 0.000 0.840 56 Q CB -0.373 27.716 28.738 -1.080 0.000 0.898 56 Q HN 0.526 nan 8.270 nan 0.000 0.424 57 A N 1.530 124.141 122.820 -0.348 0.000 1.915 57 A HA -0.267 4.053 4.320 0.000 0.000 0.220 57 A C 1.997 179.329 177.584 -0.420 0.000 1.198 57 A CA 1.907 53.696 52.037 -0.414 0.000 0.647 57 A CB -0.534 18.260 19.000 -0.343 0.000 0.825 57 A HN 0.331 nan 8.150 nan 0.000 0.456 58 E N -0.579 119.505 120.200 -0.194 0.000 2.051 58 E HA -0.186 4.165 4.350 0.000 0.000 0.192 58 E C 2.091 178.627 176.600 -0.107 0.000 0.991 58 E CA 1.218 57.573 56.400 -0.075 0.000 0.799 58 E CB -0.344 29.364 29.700 0.013 0.000 0.748 58 E HN 0.665 nan 8.360 nan 0.000 0.449 59 K N 0.544 120.861 120.400 -0.138 0.000 2.089 59 K HA -0.150 4.170 4.320 0.000 0.000 0.210 59 K C 2.132 178.650 176.600 -0.137 0.000 1.048 59 K CA 1.150 57.358 56.287 -0.131 0.000 0.926 59 K CB -0.068 32.331 32.500 -0.168 0.000 0.714 59 K HN 0.101 nan 8.250 nan 0.000 0.448 60 L N -0.606 120.506 121.223 -0.186 0.000 2.529 60 L HA 0.045 4.385 4.340 0.000 0.000 0.223 60 L C 0.169 176.960 176.870 -0.133 0.000 1.113 60 L CA -0.066 54.678 54.840 -0.159 0.000 0.861 60 L CB 0.003 41.956 42.059 -0.176 0.000 1.012 60 L HN 0.185 nan 8.230 nan 0.000 0.461 61 D N 0.473 120.766 120.400 -0.178 0.000 2.699 61 D HA -0.257 4.383 4.640 0.000 0.000 0.239 61 D C -0.267 175.972 176.300 -0.101 0.000 1.136 61 D CA 0.827 54.755 54.000 -0.121 0.000 0.668 61 D CB -0.979 39.825 40.800 0.007 0.000 1.060 61 D HN 0.397 nan 8.370 nan 0.000 0.429 62 H N -0.211 118.570 119.070 -0.481 0.000 2.924 62 H HA 0.509 5.065 4.556 0.000 0.000 0.333 62 H C -0.855 174.134 175.328 -0.565 0.000 0.979 62 H CA -0.510 55.334 56.048 -0.340 0.000 1.326 62 H CB 0.683 30.312 29.762 -0.223 0.000 1.600 62 H HN 0.155 nan 8.280 nan 0.000 0.520 63 H N 3.897 122.707 119.070 -0.434 0.000 2.621 63 H HA 0.447 5.003 4.556 -0.000 0.000 0.360 63 H C -2.146 172.920 175.328 -0.436 0.000 1.163 63 H CA -1.901 53.914 56.048 -0.388 0.000 1.194 63 H CB 1.198 30.794 29.762 -0.277 0.000 1.649 63 H HN 0.510 nan 8.280 nan 0.000 0.532 64 P HA 0.193 nan 4.420 nan 0.000 0.282 64 P C -0.709 176.374 177.300 -0.361 0.000 1.259 64 P CA -0.715 62.117 63.100 -0.446 0.000 0.826 64 P CB 1.160 32.380 31.700 -0.800 0.000 1.064 65 E N 1.317 121.469 120.200 -0.080 0.000 2.035 65 E HA 0.273 4.623 4.350 0.000 0.000 0.271 65 E C -0.947 175.842 176.600 0.315 0.000 0.953 65 E CA -0.503 55.966 56.400 0.115 0.000 0.777 65 E CB 0.368 30.174 29.700 0.177 0.000 1.104 65 E HN 0.363 nan 8.360 nan 0.000 0.408 66 W N 3.627 125.071 121.300 0.240 0.000 2.902 66 W HA 0.621 5.281 4.660 -0.000 0.000 0.346 66 W C -1.590 175.149 176.519 0.367 0.000 1.139 66 W CA -2.104 55.424 57.345 0.304 0.000 1.139 66 W CB -0.006 29.594 29.460 0.233 0.000 1.439 66 W HN 0.272 nan 8.180 nan 0.000 0.558 67 F N 3.290 123.516 119.950 0.459 0.000 2.579 67 F HA 0.396 4.923 4.527 0.000 0.000 0.325 67 F C -0.848 175.080 175.800 0.214 0.000 1.162 67 F CA -0.826 57.334 58.000 0.267 0.000 0.946 67 F CB 1.096 40.224 39.000 0.214 0.000 1.211 67 F HN 0.508 nan 8.300 nan 0.000 0.447 68 N N 5.441 123.861 118.700 -0.467 0.000 2.321 68 N HA 0.589 5.329 4.740 0.000 0.000 0.299 68 N C -2.082 173.133 175.510 -0.492 0.000 1.048 68 N CA -0.386 52.469 53.050 -0.326 0.000 0.836 68 N CB 2.294 40.703 38.487 -0.130 0.000 1.269 68 N HN 0.442 nan 8.380 nan 0.000 0.486 69 V N 5.650 125.427 119.914 -0.229 0.000 2.443 69 V HA 0.240 4.360 4.120 0.000 0.000 0.272 69 V C -0.090 176.110 176.094 0.176 0.000 1.002 69 V CA -0.469 61.780 62.300 -0.086 0.000 0.840 69 V CB -0.511 31.286 31.823 -0.043 0.000 1.042 69 V HN 0.913 nan 8.190 nan 0.000 0.446 70 Y N 4.495 124.830 120.300 0.058 0.000 2.836 70 Y HA -0.433 4.117 4.550 0.000 0.000 0.470 70 Y C 1.592 177.670 175.900 0.296 0.000 1.158 70 Y CA 2.500 60.692 58.100 0.153 0.000 2.671 70 Y CB -0.720 37.777 38.460 0.061 0.000 1.183 70 Y HN 0.752 nan 8.280 nan 0.000 0.621 71 N N 2.057 120.686 118.700 -0.118 0.000 2.270 71 N HA 0.190 4.930 4.740 0.000 0.000 0.198 71 N C -0.702 174.917 175.510 0.181 0.000 1.117 71 N CA 0.470 53.468 53.050 -0.088 0.000 0.845 71 N CB 0.348 38.790 38.487 -0.075 0.000 0.980 71 N HN 0.517 nan 8.380 nan 0.000 0.486 72 K N -0.031 120.480 120.400 0.185 0.000 2.316 72 K HA 0.565 4.885 4.320 0.000 0.000 0.251 72 K C -1.286 175.423 176.600 0.181 0.000 0.934 72 K CA -0.744 55.639 56.287 0.159 0.000 0.802 72 K CB 2.991 35.579 32.500 0.147 0.000 1.171 72 K HN -0.179 nan 8.250 nan 0.000 0.426 73 V N 2.533 122.591 119.914 0.241 0.000 2.444 73 V HA 0.249 4.369 4.120 0.000 0.000 0.294 73 V C -0.714 175.637 176.094 0.427 0.000 1.022 73 V CA -0.912 61.589 62.300 0.335 0.000 0.850 73 V CB 1.304 33.395 31.823 0.446 0.000 0.992 73 V HN 0.754 nan 8.190 nan 0.000 0.426 74 H N 5.901 125.207 119.070 0.394 0.000 2.504 74 H HA 0.647 5.203 4.556 0.000 0.000 0.322 74 H C -1.373 174.248 175.328 0.489 0.000 1.055 74 H CA -0.568 55.721 56.048 0.402 0.000 1.231 74 H CB 1.487 31.481 29.762 0.387 0.000 1.417 74 H HN 0.598 nan 8.280 nan 0.000 0.472 75 I N 4.427 125.095 120.570 0.162 0.000 2.498 75 I HA 0.163 4.333 4.170 0.000 0.000 0.290 75 I C -0.171 176.150 176.117 0.341 0.000 1.032 75 I CA -0.584 60.947 61.300 0.385 0.000 1.073 75 I CB 2.298 40.612 38.000 0.523 0.000 1.251 75 I HN 0.464 nan 8.210 nan 0.000 0.426 76 T N 6.710 121.509 114.554 0.407 0.000 2.829 76 T HA 0.653 5.003 4.350 0.000 0.000 0.280 76 T C -0.453 174.431 174.700 0.306 0.000 0.999 76 T CA -0.495 61.853 62.100 0.414 0.000 0.983 76 T CB 1.596 70.671 68.868 0.346 0.000 0.968 76 T HN 0.281 nan 8.240 nan 0.000 0.446 77 L N 2.078 123.476 121.223 0.292 0.000 2.365 77 L HA 0.817 5.157 4.340 0.000 0.000 0.273 77 L C -0.265 176.659 176.870 0.090 0.000 1.000 77 L CA -0.631 54.294 54.840 0.141 0.000 0.819 77 L CB 2.117 44.220 42.059 0.072 0.000 1.284 77 L HN 0.651 nan 8.230 nan 0.000 0.418 78 S N 0.506 116.228 115.700 0.036 0.000 2.560 78 S HA 0.313 4.783 4.470 0.000 0.000 0.283 78 S C -0.915 173.693 174.600 0.014 0.000 1.141 78 S CA -0.534 57.668 58.200 0.004 0.000 0.902 78 S CB 1.642 64.803 63.200 -0.065 0.000 1.104 78 S HN 0.547 nan 8.310 nan 0.000 0.454 79 T N 4.213 118.823 114.554 0.094 0.000 2.814 79 T HA 0.202 4.552 4.350 0.000 0.000 0.297 79 T C 0.926 175.670 174.700 0.073 0.000 0.956 79 T CA 0.204 62.422 62.100 0.197 0.000 1.123 79 T CB 0.453 69.411 68.868 0.150 0.000 0.902 79 T HN 0.663 nan 8.240 nan 0.000 0.528 80 H N 1.444 120.567 119.070 0.087 0.000 2.428 80 H HA -0.001 4.555 4.556 0.000 0.000 0.296 80 H C 2.075 177.430 175.328 0.045 0.000 1.062 80 H CA 1.329 57.407 56.048 0.049 0.000 1.350 80 H CB 0.389 30.168 29.762 0.029 0.000 1.403 80 H HN 0.708 nan 8.280 nan 0.000 0.533 81 E N -0.077 120.220 120.200 0.162 0.000 2.000 81 E HA -0.181 4.169 4.350 0.000 0.000 0.199 81 E C 1.783 178.421 176.600 0.062 0.000 1.011 81 E CA 1.636 58.094 56.400 0.097 0.000 0.836 81 E CB -0.123 29.620 29.700 0.072 0.000 0.778 81 E HN 0.582 nan 8.360 nan 0.000 0.462 82 C N 0.293 119.620 119.300 0.046 0.000 2.507 82 C HA 0.643 5.103 4.460 0.000 0.000 0.301 82 C C 1.197 176.197 174.990 0.018 0.000 1.351 82 C CA -0.647 58.387 59.018 0.025 0.000 1.650 82 C CB -1.524 26.225 27.740 0.014 0.000 1.676 82 C HN 0.406 nan 8.230 nan 0.000 0.594 83 A N -0.380 122.451 122.820 0.018 0.000 2.462 83 A HA 0.293 4.613 4.320 0.000 0.000 0.294 83 A C 0.886 178.462 177.584 -0.013 0.000 1.461 83 A CA 1.349 53.382 52.037 -0.007 0.000 0.765 83 A CB -1.606 17.397 19.000 0.005 0.000 1.071 83 A HN 2.392 nan 8.150 nan 0.000 0.401 84 G N -2.043 106.749 108.800 -0.013 0.000 2.313 84 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 84 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 84 G C -0.577 174.325 174.900 0.004 0.000 1.356 84 G CA -0.586 44.513 45.100 -0.003 0.000 0.833 84 G HN 1.007 nan 8.290 nan 0.000 0.552 85 L N 1.132 122.359 121.223 0.006 0.000 2.559 85 L HA 0.401 4.741 4.340 0.000 0.000 0.282 85 L C 1.169 178.029 176.870 -0.016 0.000 1.232 85 L CA 0.943 55.782 54.840 -0.002 0.000 0.885 85 L CB 0.692 42.746 42.059 -0.009 0.000 1.131 85 L HN 0.855 nan 8.230 nan 0.000 0.498 86 S N 0.819 116.500 115.700 -0.033 0.000 2.685 86 S HA 0.255 4.725 4.470 0.000 0.000 0.282 86 S C 0.491 175.033 174.600 -0.097 0.000 1.159 86 S CA -0.757 57.406 58.200 -0.061 0.000 0.833 86 S CB 1.431 64.592 63.200 -0.065 0.000 1.151 86 S HN 0.694 nan 8.310 nan 0.000 0.485 87 E N 0.301 120.437 120.200 -0.108 0.000 2.209 87 E HA -0.139 4.211 4.350 0.000 0.000 0.196 87 E C 1.951 178.451 176.600 -0.165 0.000 0.993 87 E CA 0.925 57.255 56.400 -0.117 0.000 0.819 87 E CB -0.066 29.575 29.700 -0.099 0.000 0.745 87 E HN 0.560 nan 8.360 nan 0.000 0.477 88 R N 0.445 120.790 120.500 -0.258 0.000 2.081 88 R HA -0.134 4.206 4.340 0.000 0.000 0.235 88 R C 1.962 178.100 176.300 -0.269 0.000 1.131 88 R CA 1.576 57.416 56.100 -0.434 0.000 0.960 88 R CB -0.123 29.549 30.300 -1.046 0.000 0.856 88 R HN 0.234 nan 8.270 nan 0.000 0.436 89 D N 0.719 121.031 120.400 -0.148 0.000 2.092 89 D HA -0.165 4.475 4.640 0.000 0.000 0.193 89 D C 2.003 178.224 176.300 -0.132 0.000 0.994 89 D CA 1.145 55.128 54.000 -0.028 0.000 0.828 89 D CB -0.138 40.658 40.800 -0.007 0.000 0.963 89 D HN 0.124 nan 8.370 nan 0.000 0.450 90 I N 1.501 121.982 120.570 -0.148 0.000 2.099 90 I HA -0.245 3.925 4.170 0.000 0.000 0.239 90 I C 2.240 178.272 176.117 -0.142 0.000 1.066 90 I CA 0.983 62.180 61.300 -0.171 0.000 1.324 90 I CB -1.342 36.581 38.000 -0.129 0.000 1.037 90 I HN 0.074 nan 8.210 nan 0.000 0.401 91 N N 1.054 119.688 118.700 -0.111 0.000 2.011 91 N HA -0.238 4.502 4.740 0.000 0.000 0.199 91 N C 1.978 177.469 175.510 -0.033 0.000 1.047 91 N CA 1.775 54.780 53.050 -0.074 0.000 0.863 91 N CB -0.270 38.155 38.487 -0.103 0.000 1.056 91 N HN 0.185 nan 8.380 nan 0.000 0.427 92 L N 1.469 122.666 121.223 -0.043 0.000 2.042 92 L HA -0.113 4.227 4.340 0.000 0.000 0.210 92 L C 2.311 179.214 176.870 0.055 0.000 1.076 92 L CA 1.962 56.807 54.840 0.008 0.000 0.749 92 L CB -0.971 41.096 42.059 0.012 0.000 0.893 92 L HN 0.190 nan 8.230 nan 0.000 0.432 93 A N -1.300 121.470 122.820 -0.083 0.000 1.940 93 A HA -0.204 4.116 4.320 0.000 0.000 0.219 93 A C 2.335 179.920 177.584 0.001 0.000 1.176 93 A CA 1.971 53.902 52.037 -0.178 0.000 0.631 93 A CB -0.920 17.612 19.000 -0.779 0.000 0.814 93 A HN 0.616 nan 8.150 nan 0.000 0.446 94 S N -0.543 115.154 115.700 -0.005 0.000 2.348 94 S HA -0.193 4.277 4.470 0.000 0.000 0.221 94 S C 1.710 176.388 174.600 0.131 0.000 1.033 94 S CA 1.396 59.629 58.200 0.056 0.000 1.010 94 S CB -0.769 62.451 63.200 0.034 0.000 0.891 94 S HN 0.588 nan 8.310 nan 0.000 0.442 95 F N 2.328 122.292 119.950 0.023 0.000 2.063 95 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 95 F C 2.028 177.883 175.800 0.092 0.000 1.109 95 F CA 1.351 59.371 58.000 0.034 0.000 1.212 95 F CB -0.543 38.450 39.000 -0.011 0.000 0.973 95 F HN 0.071 nan 8.300 nan 0.000 0.480 96 I N 0.087 120.826 120.570 0.281 0.000 2.194 96 I HA -0.313 3.857 4.170 0.000 0.000 0.246 96 I C 2.426 178.726 176.117 0.305 0.000 1.093 96 I CA 1.318 62.789 61.300 0.285 0.000 1.355 96 I CB -0.511 37.738 38.000 0.415 0.000 1.046 96 I HN 0.179 nan 8.210 nan 0.000 0.413 97 E N 0.656 121.049 120.200 0.321 0.000 2.005 97 E HA -0.258 4.092 4.350 0.000 0.000 0.198 97 E C 2.187 178.880 176.600 0.155 0.000 1.010 97 E CA 1.549 58.141 56.400 0.319 0.000 0.825 97 E CB -0.559 29.302 29.700 0.269 0.000 0.769 97 E HN 0.563 nan 8.360 nan 0.000 0.456 98 Q N 0.151 119.964 119.800 0.022 0.000 2.133 98 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 98 Q C 2.352 178.293 176.000 -0.099 0.000 0.991 98 Q CA 1.707 57.472 55.803 -0.063 0.000 0.867 98 Q CB -0.291 28.347 28.738 -0.167 0.000 0.911 98 Q HN 0.098 nan 8.270 nan 0.000 0.417 99 V N 1.014 120.804 119.914 -0.206 0.000 2.307 99 V HA -0.276 3.844 4.120 0.000 0.000 0.245 99 V C 2.339 178.509 176.094 0.126 0.000 1.045 99 V CA 1.731 63.949 62.300 -0.137 0.000 1.024 99 V CB -1.067 30.616 31.823 -0.233 0.000 0.651 99 V HN 0.449 nan 8.190 nan 0.000 0.449 100 A N -0.193 122.787 122.820 0.266 0.000 1.948 100 A HA -0.204 4.116 4.320 0.000 0.000 0.220 100 A C 2.375 180.064 177.584 0.174 0.000 1.177 100 A CA 2.371 54.555 52.037 0.245 0.000 0.636 100 A CB -0.713 18.427 19.000 0.233 0.000 0.815 100 A HN 0.364 nan 8.150 nan 0.000 0.449 101 V N 0.848 120.837 119.914 0.125 0.000 2.244 101 V HA -0.157 3.963 4.120 0.000 0.000 0.244 101 V C 1.874 178.007 176.094 0.065 0.000 1.042 101 V CA 1.838 64.187 62.300 0.081 0.000 1.006 101 V CB -1.048 30.810 31.823 0.058 0.000 0.641 101 V HN 0.724 nan 8.190 nan 0.000 0.446 102 S N -0.595 115.132 115.700 0.045 0.000 3.944 102 S HA 0.292 4.762 4.470 0.000 0.000 0.215 102 S C 0.167 174.795 174.600 0.047 0.000 1.220 102 S CA 0.457 58.675 58.200 0.031 0.000 0.950 102 S CB 0.209 63.412 63.200 0.006 0.000 1.615 102 S HN 0.532 nan 8.310 nan 0.000 0.466 103 M N 0.702 120.343 119.600 0.069 0.000 1.498 103 M HA 0.063 4.543 4.480 0.000 0.000 0.195 103 M C -0.162 176.204 176.300 0.111 0.000 0.960 103 M CA 0.934 56.283 55.300 0.081 0.000 0.809 103 M CB -0.303 32.360 32.600 0.104 0.000 1.719 103 M HN 0.508 nan 8.290 nan 0.000 0.655 104 T N 0.000 114.637 114.554 0.138 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.168 62.100 0.113 0.000 1.349 104 T CB 0.000 68.905 68.868 0.062 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658