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 3ebz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.212 177.300 -0.146 0.000 1.155 1 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 1 P CB 0.000 31.628 31.700 -0.119 0.000 0.726 2 Q N 1.040 120.667 119.800 -0.289 0.000 2.321 2 Q HA 0.625 4.970 4.340 0.009 0.000 0.270 2 Q C -1.619 174.138 176.000 -0.405 0.000 1.032 2 Q CA -0.543 55.140 55.803 -0.199 0.000 0.784 2 Q CB 1.300 29.991 28.738 -0.077 0.000 1.264 2 Q HN 0.328 nan 8.270 nan 0.000 0.448 3 F N 2.200 122.167 119.950 0.030 0.000 2.361 3 F HA 0.219 4.748 4.527 0.004 0.000 0.364 3 F C 1.254 177.071 175.800 0.029 0.000 1.120 3 F CA -0.558 57.461 58.000 0.031 0.000 1.102 3 F CB 1.782 40.793 39.000 0.019 0.000 1.183 3 F HN 0.686 nan 8.300 nan 0.000 0.476 4 S N 3.094 118.893 115.700 0.166 0.000 2.562 4 S HA 0.035 4.511 4.470 0.009 0.000 0.221 4 S C 1.052 175.660 174.600 0.013 0.000 0.975 4 S CA 0.185 58.469 58.200 0.140 0.000 0.918 4 S CB -0.509 62.860 63.200 0.282 0.000 0.772 4 S HN 0.779 nan 8.310 nan 0.000 0.531 5 L N -2.621 118.630 121.223 0.048 0.000 4.884 5 L HA -0.234 4.111 4.340 0.009 0.000 0.430 5 L C 1.022 177.802 176.870 -0.151 0.000 1.087 5 L CA 0.966 55.766 54.840 -0.067 0.000 1.033 5 L CB -2.415 39.555 42.059 -0.149 0.000 2.030 5 L HN 0.468 nan 8.230 nan 0.000 0.762 6 W N 1.403 122.727 121.300 0.040 0.000 2.425 6 W HA -0.035 4.630 4.660 0.008 0.000 0.277 6 W C 1.580 178.114 176.519 0.025 0.000 1.231 6 W CA 1.113 58.473 57.345 0.026 0.000 1.248 6 W CB 0.134 29.605 29.460 0.020 0.000 1.117 6 W HN 0.274 nan 8.180 nan 0.000 0.568 7 K N 0.154 120.692 120.400 0.230 0.000 2.295 7 K HA 0.572 4.897 4.320 0.009 0.000 0.239 7 K C -0.284 176.369 176.600 0.089 0.000 0.991 7 K CA -1.116 55.257 56.287 0.143 0.000 0.845 7 K CB 1.130 33.711 32.500 0.134 0.000 1.197 7 K HN -0.267 nan 8.250 nan 0.000 0.441 8 R N 1.600 122.132 120.500 0.053 0.000 2.522 8 R HA 0.058 4.403 4.340 0.009 0.000 0.284 8 R C -1.965 174.351 176.300 0.026 0.000 1.032 8 R CA -1.192 54.919 56.100 0.017 0.000 1.049 8 R CB -0.182 30.115 30.300 -0.004 0.000 0.956 8 R HN 0.458 nan 8.270 nan 0.000 0.422 9 P HA 0.073 nan 4.420 nan 0.000 0.260 9 P C -0.853 176.348 177.300 -0.166 0.000 1.651 9 P CA 0.036 63.084 63.100 -0.087 0.000 1.139 9 P CB 0.493 32.026 31.700 -0.278 0.000 1.756 10 V N 4.652 124.532 119.914 -0.057 0.000 2.448 10 V HA 0.445 4.570 4.120 0.009 0.000 0.295 10 V C 0.642 176.714 176.094 -0.036 0.000 1.025 10 V CA -0.707 61.541 62.300 -0.086 0.000 0.859 10 V CB 2.168 33.954 31.823 -0.062 0.000 0.988 10 V HN 0.385 nan 8.190 nan 0.000 0.431 11 V N 1.665 121.522 119.914 -0.095 0.000 3.141 11 V HA 0.755 4.880 4.120 0.009 0.000 0.312 11 V C -0.209 175.815 176.094 -0.116 0.000 1.157 11 V CA -0.649 61.626 62.300 -0.041 0.000 1.041 11 V CB 2.209 34.041 31.823 0.015 0.000 1.071 11 V HN 0.689 nan 8.190 nan 0.000 0.441 12 T N 2.220 116.727 114.554 -0.078 0.000 2.767 12 T HA 0.797 5.152 4.350 0.009 0.000 0.288 12 T C 0.054 174.659 174.700 -0.158 0.000 0.963 12 T CA 0.348 62.353 62.100 -0.158 0.000 1.019 12 T CB 1.087 69.876 68.868 -0.132 0.000 0.923 12 T HN 1.377 nan 8.240 nan 0.000 0.468 13 A N 2.922 125.577 122.820 -0.274 0.000 2.350 13 A HA 0.812 5.137 4.320 0.009 0.000 0.318 13 A C -1.650 175.744 177.584 -0.316 0.000 1.132 13 A CA -0.793 51.158 52.037 -0.142 0.000 0.811 13 A CB 1.024 19.954 19.000 -0.117 0.000 1.313 13 A HN 0.806 nan 8.150 nan 0.000 0.454 14 Y N 0.305 120.648 120.300 0.071 0.000 2.328 14 Y HA 0.542 5.099 4.550 0.012 0.000 0.333 14 Y C -0.207 175.742 175.900 0.082 0.000 0.958 14 Y CA -0.210 57.923 58.100 0.055 0.000 1.167 14 Y CB 1.657 40.140 38.460 0.039 0.000 1.151 14 Y HN 0.433 nan 8.280 nan 0.000 0.470 15 I N 3.504 124.167 120.570 0.154 0.000 2.355 15 I HA 0.219 4.394 4.170 0.009 0.000 0.288 15 I C 0.054 176.221 176.117 0.083 0.000 0.999 15 I CA -0.558 60.815 61.300 0.121 0.000 1.163 15 I CB 1.255 39.317 38.000 0.103 0.000 1.316 15 I HN 0.712 nan 8.210 nan 0.000 0.454 16 E N 4.684 124.925 120.200 0.070 0.000 2.440 16 E HA -0.294 4.061 4.350 0.009 0.000 0.246 16 E C 1.142 177.783 176.600 0.068 0.000 1.165 16 E CA 0.694 57.121 56.400 0.045 0.000 0.726 16 E CB -1.017 28.687 29.700 0.007 0.000 1.271 16 E HN 1.234 nan 8.360 nan 0.000 0.397 17 G N -0.222 108.651 108.800 0.121 0.000 2.225 17 G HA2 -0.357 3.609 3.960 0.009 0.000 0.254 17 G HA3 -0.357 3.609 3.960 0.009 0.000 0.254 17 G C 0.102 175.156 174.900 0.256 0.000 0.988 17 G CA 0.625 45.816 45.100 0.152 0.000 0.625 17 G HN 0.368 nan 8.290 nan 0.000 0.527 18 Q N 1.648 121.555 119.800 0.178 0.000 2.257 18 Q HA 0.524 4.869 4.340 0.009 0.000 0.255 18 Q C -2.609 173.397 176.000 0.010 0.000 0.920 18 Q CA -2.154 53.721 55.803 0.120 0.000 0.927 18 Q CB 2.181 30.943 28.738 0.040 0.000 1.229 18 Q HN 0.283 nan 8.270 nan 0.000 0.433 19 P HA 0.075 nan 4.420 nan 0.000 0.276 19 P C -0.850 176.275 177.300 -0.291 0.000 1.230 19 P CA -0.191 62.598 63.100 -0.518 0.000 0.776 19 P CB 0.988 32.440 31.700 -0.414 0.000 0.888 20 V N -0.063 119.654 119.914 -0.328 0.000 2.971 20 V HA 0.522 4.647 4.120 0.009 0.000 0.309 20 V C -0.446 175.488 176.094 -0.265 0.000 1.130 20 V CA -1.039 61.125 62.300 -0.227 0.000 0.964 20 V CB 2.496 34.219 31.823 -0.166 0.000 1.029 20 V HN 0.274 nan 8.190 nan 0.000 0.427 21 E N 2.369 122.442 120.200 -0.211 0.000 2.283 21 E HA 0.619 4.974 4.350 0.009 0.000 0.278 21 E C -0.326 176.112 176.600 -0.270 0.000 1.027 21 E CA -0.245 56.026 56.400 -0.215 0.000 0.843 21 E CB 2.141 31.755 29.700 -0.144 0.000 1.062 21 E HN 1.117 nan 8.360 nan 0.000 0.401 22 V N 0.112 119.813 119.914 -0.355 0.000 2.876 22 V HA 0.509 4.635 4.120 0.009 0.000 0.312 22 V C -0.754 175.143 176.094 -0.327 0.000 1.085 22 V CA -1.276 60.747 62.300 -0.461 0.000 0.945 22 V CB 1.868 33.050 31.823 -1.067 0.000 1.017 22 V HN 0.449 nan 8.190 nan 0.000 0.428 23 L N 4.395 125.477 121.223 -0.234 0.000 2.276 23 L HA 0.576 4.921 4.340 0.009 0.000 0.286 23 L C -0.361 176.426 176.870 -0.138 0.000 1.061 23 L CA -0.230 54.514 54.840 -0.160 0.000 0.807 23 L CB 0.883 42.881 42.059 -0.102 0.000 1.177 23 L HN 0.736 nan 8.230 nan 0.000 0.429 24 L N 5.252 126.369 121.223 -0.177 0.000 2.342 24 L HA 0.314 4.659 4.340 0.009 0.000 0.285 24 L C -0.464 176.345 176.870 -0.103 0.000 1.095 24 L CA -0.065 54.687 54.840 -0.147 0.000 0.843 24 L CB 0.293 42.158 42.059 -0.323 0.000 1.201 24 L HN 0.579 nan 8.230 nan 0.000 0.445 25 D N 1.809 122.187 120.400 -0.037 0.000 2.454 25 D HA 0.104 4.749 4.640 0.009 0.000 0.247 25 D C 1.200 177.489 176.300 -0.018 0.000 1.129 25 D CA -0.363 53.619 54.000 -0.030 0.000 0.877 25 D CB 1.565 42.357 40.800 -0.013 0.000 1.082 25 D HN 0.564 nan 8.370 nan 0.000 0.537 26 T N -0.177 114.361 114.554 -0.027 0.000 3.007 26 T HA -0.006 4.349 4.350 0.009 0.000 0.270 26 T C 1.677 176.368 174.700 -0.015 0.000 1.107 26 T CA 0.779 62.868 62.100 -0.019 0.000 1.118 26 T CB 0.022 68.877 68.868 -0.020 0.000 0.889 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.574 109.363 108.800 -0.018 0.000 2.985 27 G HA2 0.500 4.465 3.960 0.009 0.000 0.209 27 G HA3 0.500 4.465 3.960 0.009 0.000 0.209 27 G C 0.390 175.284 174.900 -0.011 0.000 1.165 27 G CA 0.026 45.116 45.100 -0.017 0.000 0.776 27 G HN 0.830 nan 8.290 nan 0.000 0.541 28 A N 0.294 123.111 122.820 -0.005 0.000 2.287 28 A HA 0.546 4.871 4.320 0.009 0.000 0.317 28 A C 0.619 178.206 177.584 0.004 0.000 1.220 28 A CA -0.513 51.525 52.037 0.002 0.000 0.835 28 A CB 0.999 20.007 19.000 0.012 0.000 1.180 28 A HN 0.028 nan 8.150 nan 0.000 0.500 29 D N 0.931 121.334 120.400 0.004 0.000 2.144 29 D HA -0.042 4.603 4.640 0.009 0.000 0.200 29 D C 0.083 176.384 176.300 0.001 0.000 0.978 29 D CA 1.628 55.629 54.000 0.003 0.000 0.833 29 D CB 0.317 41.120 40.800 0.005 0.000 0.961 29 D HN 0.639 nan 8.370 nan 0.000 0.470 30 D N -1.056 119.348 120.400 0.007 0.000 2.614 30 D HA 0.347 4.992 4.640 0.009 0.000 0.264 30 D C -0.681 175.630 176.300 0.019 0.000 1.092 30 D CA -0.481 53.522 54.000 0.005 0.000 1.071 30 D CB 1.841 42.648 40.800 0.011 0.000 1.443 30 D HN -0.272 nan 8.370 nan 0.000 0.528 31 S N -0.099 115.611 115.700 0.017 0.000 2.472 31 S HA 0.696 5.171 4.470 0.009 0.000 0.303 31 S C -0.184 174.464 174.600 0.080 0.000 1.099 31 S CA -0.605 57.630 58.200 0.057 0.000 1.077 31 S CB 0.967 64.153 63.200 -0.024 0.000 1.031 31 S HN 0.225 nan 8.310 nan 0.000 0.487 32 I N 2.636 123.271 120.570 0.108 0.000 2.571 32 I HA 0.541 4.716 4.170 0.009 0.000 0.289 32 I C -0.842 175.329 176.117 0.090 0.000 1.115 32 I CA -1.062 60.290 61.300 0.086 0.000 1.045 32 I CB 1.956 39.989 38.000 0.055 0.000 1.238 32 I HN 0.438 nan 8.210 nan 0.000 0.424 33 V N 2.158 122.120 119.914 0.078 0.000 2.876 33 V HA 1.004 5.129 4.120 0.009 0.000 0.312 33 V C -0.383 175.725 176.094 0.024 0.000 1.085 33 V CA -0.488 61.843 62.300 0.052 0.000 0.945 33 V CB 1.677 33.544 31.823 0.073 0.000 1.017 33 V HN 0.842 nan 8.190 nan 0.000 0.428 34 A N 2.259 125.081 122.820 0.002 0.000 2.299 34 A HA 0.897 5.222 4.320 0.009 0.000 0.332 34 A C 1.196 178.770 177.584 -0.018 0.000 1.131 34 A CA -0.114 51.919 52.037 -0.007 0.000 0.844 34 A CB 0.942 19.935 19.000 -0.011 0.000 1.251 34 A HN 2.820 nan 8.150 nan 0.000 0.486 35 G N -0.758 108.031 108.800 -0.018 0.000 2.184 35 G HA2 -0.196 3.770 3.960 0.009 0.000 0.264 35 G HA3 -0.196 3.770 3.960 0.009 0.000 0.264 35 G C 0.245 175.130 174.900 -0.026 0.000 0.975 35 G CA 0.759 45.846 45.100 -0.022 0.000 0.642 35 G HN 2.026 nan 8.290 nan 0.000 0.536 36 I N -1.931 118.620 120.570 -0.032 0.000 2.465 36 I HA 0.855 5.030 4.170 0.009 0.000 0.291 36 I C -0.617 175.457 176.117 -0.072 0.000 1.014 36 I CA -1.285 59.988 61.300 -0.046 0.000 1.093 36 I CB 2.074 40.046 38.000 -0.047 0.000 1.267 36 I HN -0.060 nan 8.210 nan 0.000 0.431 37 E N 5.744 125.898 120.200 -0.076 0.000 2.167 37 E HA 0.374 4.729 4.350 0.009 0.000 0.284 37 E C -0.470 176.027 176.600 -0.172 0.000 1.016 37 E CA -0.212 56.134 56.400 -0.090 0.000 0.817 37 E CB 1.295 30.971 29.700 -0.041 0.000 1.080 37 E HN 0.839 nan 8.360 nan 0.000 0.397 38 L N 3.523 124.541 121.223 -0.342 0.000 2.766 38 L HA 0.472 4.817 4.340 0.009 0.000 0.242 38 L C 0.970 177.652 176.870 -0.312 0.000 1.136 38 L CA 0.228 54.715 54.840 -0.589 0.000 0.933 38 L CB -0.043 41.209 42.059 -1.345 0.000 1.241 38 L HN 0.808 nan 8.230 nan 0.000 0.522 39 G N 0.439 109.253 108.800 0.024 0.000 2.396 39 G HA2 -0.228 3.737 3.960 0.009 0.000 0.254 39 G HA3 -0.228 3.737 3.960 0.009 0.000 0.254 39 G C -0.202 174.959 174.900 0.435 0.000 1.248 39 G CA -0.275 44.947 45.100 0.203 0.000 1.033 39 G HN 0.018 nan 8.290 nan 0.000 0.502 40 N N 0.962 119.858 118.700 0.326 0.000 2.299 40 N HA 0.071 4.816 4.740 0.009 0.000 0.187 40 N C 0.191 175.779 175.510 0.131 0.000 1.099 40 N CA 0.205 53.427 53.050 0.286 0.000 0.867 40 N CB 0.081 38.647 38.487 0.132 0.000 0.974 40 N HN 0.387 nan 8.380 nan 0.000 0.477 41 N N 1.403 120.227 118.700 0.206 0.000 2.801 41 N HA 0.118 4.863 4.740 0.009 0.000 0.235 41 N C -0.864 174.646 175.510 -0.001 0.000 1.069 41 N CA -0.191 52.880 53.050 0.036 0.000 0.946 41 N CB 0.157 38.695 38.487 0.086 0.000 1.212 41 N HN 0.272 nan 8.380 nan 0.000 0.509 42 Y N -1.707 118.460 120.300 -0.222 0.000 2.677 42 Y HA 0.705 5.259 4.550 0.007 0.000 0.334 42 Y C -0.489 175.260 175.900 -0.253 0.000 1.154 42 Y CA -1.421 56.396 58.100 -0.471 0.000 1.070 42 Y CB 1.061 39.001 38.460 -0.866 0.000 1.294 42 Y HN 0.020 nan 8.280 nan 0.000 0.475 43 S N 2.810 118.494 115.700 -0.026 0.000 2.561 43 S HA 0.615 5.090 4.470 0.009 0.000 0.303 43 S C -3.097 171.577 174.600 0.122 0.000 1.110 43 S CA -1.806 56.389 58.200 -0.009 0.000 1.034 43 S CB 1.184 64.359 63.200 -0.041 0.000 1.010 43 S HN 0.512 nan 8.310 nan 0.000 0.482 44 P HA 0.348 nan 4.420 nan 0.000 0.280 44 P C -1.215 176.112 177.300 0.046 0.000 1.244 44 P CA -0.282 62.893 63.100 0.126 0.000 0.784 44 P CB 0.642 32.429 31.700 0.146 0.000 0.913 45 K N 2.313 122.729 120.400 0.026 0.000 2.536 45 K HA 0.641 4.966 4.320 0.009 0.000 0.269 45 K C -1.585 175.029 176.600 0.023 0.000 0.965 45 K CA -0.945 55.353 56.287 0.018 0.000 0.860 45 K CB 1.435 33.945 32.500 0.016 0.000 1.423 45 K HN 0.220 nan 8.250 nan 0.000 0.438 46 I N 2.702 123.288 120.570 0.027 0.000 2.404 46 I HA 0.395 4.570 4.170 0.009 0.000 0.293 46 I C -0.530 175.644 176.117 0.094 0.000 0.992 46 I CA -1.204 60.127 61.300 0.051 0.000 1.149 46 I CB 2.018 40.024 38.000 0.010 0.000 1.315 46 I HN 0.562 nan 8.210 nan 0.000 0.446 47 V N 2.315 122.308 119.914 0.131 0.000 2.769 47 V HA 0.988 5.113 4.120 0.009 0.000 0.312 47 V C -0.100 176.117 176.094 0.205 0.000 1.061 47 V CA -0.411 61.973 62.300 0.140 0.000 0.931 47 V CB 1.540 33.408 31.823 0.074 0.000 1.010 47 V HN 0.791 nan 8.190 nan 0.000 0.433 48 G N 0.736 109.625 108.800 0.150 0.000 2.482 48 G HA2 0.867 4.832 3.960 0.009 0.000 0.317 48 G HA3 0.867 4.832 3.960 0.009 0.000 0.317 48 G C -0.315 174.497 174.900 -0.147 0.000 1.241 48 G CA -0.210 44.842 45.100 -0.079 0.000 0.967 48 G HN 1.504 nan 8.290 nan 0.000 0.482 49 G N -0.320 108.326 108.800 -0.256 0.000 2.772 49 G HA2 0.469 4.434 3.960 0.009 0.000 0.284 49 G HA3 0.469 4.434 3.960 0.009 0.000 0.284 49 G C -0.828 173.951 174.900 -0.202 0.000 1.217 49 G CA -0.950 44.048 45.100 -0.169 0.000 0.831 49 G HN 0.710 nan 8.290 nan 0.000 0.523 50 I N 1.704 122.196 120.570 -0.130 0.000 2.618 50 I HA 0.319 4.494 4.170 0.009 0.000 0.284 50 I C 1.532 177.576 176.117 -0.122 0.000 1.146 50 I CA 1.913 63.145 61.300 -0.114 0.000 1.425 50 I CB 0.789 38.745 38.000 -0.074 0.000 1.383 50 I HN 1.205 nan 8.210 nan 0.000 0.562 51 G N 3.624 112.349 108.800 -0.126 0.000 2.213 51 G HA2 -0.056 3.909 3.960 0.009 0.000 0.236 51 G HA3 -0.056 3.909 3.960 0.009 0.000 0.236 51 G C 0.467 175.286 174.900 -0.136 0.000 0.991 51 G CA -0.134 44.906 45.100 -0.102 0.000 0.629 51 G HN 1.457 nan 8.290 nan 0.000 0.517 52 G N -1.273 107.364 108.800 -0.271 0.000 2.233 52 G HA2 0.471 4.437 3.960 0.009 0.000 0.162 52 G HA3 0.471 4.437 3.960 0.009 0.000 0.162 52 G C -0.790 173.717 174.900 -0.655 0.000 1.327 52 G CA -0.045 44.805 45.100 -0.417 0.000 1.187 52 G HN 1.120 nan 8.290 nan 0.000 0.479 53 F N 0.715 120.664 119.950 -0.002 0.000 2.603 53 F HA 0.833 5.364 4.527 0.008 0.000 0.317 53 F C 0.445 176.244 175.800 -0.002 0.000 1.066 53 F CA -0.675 57.324 58.000 -0.002 0.000 0.941 53 F CB 2.245 41.244 39.000 -0.001 0.000 1.291 53 F HN 0.673 nan 8.300 nan 0.000 0.472 54 I N -0.688 119.996 120.570 0.191 0.000 2.769 54 I HA 0.589 4.765 4.170 0.009 0.000 0.298 54 I C -1.107 175.064 176.117 0.090 0.000 1.128 54 I CA -1.032 60.332 61.300 0.108 0.000 1.031 54 I CB 2.003 40.037 38.000 0.057 0.000 1.235 54 I HN 0.325 nan 8.210 nan 0.000 0.423 55 N N 3.442 122.176 118.700 0.055 0.000 2.492 55 N HA 0.336 5.081 4.740 0.009 0.000 0.262 55 N C -0.217 175.301 175.510 0.014 0.000 1.202 55 N CA 0.239 53.306 53.050 0.029 0.000 0.926 55 N CB 1.273 39.768 38.487 0.014 0.000 1.078 55 N HN 0.894 nan 8.380 nan 0.000 0.454 56 T N -1.538 113.019 114.554 0.005 0.000 2.887 56 T HA 0.553 4.908 4.350 0.009 0.000 0.292 56 T C -0.573 174.090 174.700 -0.061 0.000 1.087 56 T CA -1.000 61.093 62.100 -0.012 0.000 1.009 56 T CB 1.886 70.763 68.868 0.015 0.000 1.203 56 T HN 0.225 nan 8.240 nan 0.000 0.518 57 K N 1.120 121.457 120.400 -0.105 0.000 2.358 57 K HA 0.404 4.729 4.320 0.009 0.000 0.260 57 K C -0.675 175.813 176.600 -0.187 0.000 0.956 57 K CA -0.600 55.528 56.287 -0.265 0.000 0.834 57 K CB 2.075 34.190 32.500 -0.643 0.000 1.102 57 K HN 0.711 nan 8.250 nan 0.000 0.431 58 E N 3.484 123.586 120.200 -0.162 0.000 2.174 58 E HA 0.170 4.525 4.350 0.009 0.000 0.282 58 E C -1.297 175.161 176.600 -0.237 0.000 0.992 58 E CA -0.584 55.760 56.400 -0.093 0.000 0.803 58 E CB 0.650 30.334 29.700 -0.027 0.000 1.090 58 E HN 0.386 nan 8.360 nan 0.000 0.396 59 Y N 3.039 123.379 120.300 0.067 0.000 2.377 59 Y HA 0.334 4.889 4.550 0.009 0.000 0.339 59 Y C 0.362 176.281 175.900 0.032 0.000 1.011 59 Y CA -0.833 57.306 58.100 0.064 0.000 1.093 59 Y CB 1.460 39.953 38.460 0.054 0.000 1.201 59 Y HN 0.246 nan 8.280 nan 0.000 0.455 60 K N 2.003 122.497 120.400 0.157 0.000 2.098 60 K HA 0.250 4.575 4.320 0.009 0.000 0.258 60 K C -0.302 176.349 176.600 0.084 0.000 0.973 60 K CA -0.783 55.557 56.287 0.089 0.000 0.898 60 K CB 0.841 33.370 32.500 0.049 0.000 1.057 60 K HN 0.729 nan 8.250 nan 0.000 0.447 61 N N 0.057 118.785 118.700 0.047 0.000 2.727 61 N HA -0.149 4.596 4.740 0.009 0.000 0.251 61 N C -0.991 174.538 175.510 0.032 0.000 1.040 61 N CA 0.407 53.475 53.050 0.031 0.000 0.712 61 N CB -1.235 37.270 38.487 0.030 0.000 0.912 61 N HN 0.226 nan 8.380 nan 0.000 0.545 62 V N 0.392 120.321 119.914 0.026 0.000 2.465 62 V HA 0.152 4.277 4.120 0.009 0.000 0.279 62 V C 1.049 177.145 176.094 0.003 0.000 1.045 62 V CA -0.615 61.695 62.300 0.016 0.000 0.938 62 V CB 2.012 33.843 31.823 0.012 0.000 0.986 62 V HN 0.156 nan 8.190 nan 0.000 0.467 63 E N 3.544 123.751 120.200 0.012 0.000 2.299 63 E HA 0.312 4.668 4.350 0.009 0.000 0.272 63 E C -1.254 175.368 176.600 0.038 0.000 1.043 63 E CA -0.142 56.270 56.400 0.021 0.000 0.895 63 E CB 0.595 30.311 29.700 0.026 0.000 1.011 63 E HN 0.469 nan 8.360 nan 0.000 0.432 64 I N 4.012 124.604 120.570 0.036 0.000 2.498 64 I HA 0.203 4.378 4.170 0.009 0.000 0.290 64 I C -0.525 175.658 176.117 0.110 0.000 1.032 64 I CA -0.327 61.019 61.300 0.077 0.000 1.073 64 I CB 2.101 40.094 38.000 -0.011 0.000 1.251 64 I HN 0.383 nan 8.210 nan 0.000 0.426 65 E N 4.920 125.230 120.200 0.183 0.000 2.191 65 E HA 0.741 5.096 4.350 0.009 0.000 0.263 65 E C -1.443 175.305 176.600 0.247 0.000 0.881 65 E CA -0.587 55.922 56.400 0.183 0.000 0.757 65 E CB 2.837 32.636 29.700 0.166 0.000 1.147 65 E HN 0.319 nan 8.360 nan 0.000 0.414 66 V N 4.741 124.776 119.914 0.202 0.000 3.077 66 V HA 0.211 4.336 4.120 0.009 0.000 0.299 66 V C -0.751 175.441 176.094 0.164 0.000 1.276 66 V CA -0.632 61.794 62.300 0.211 0.000 0.993 66 V CB 1.514 33.523 31.823 0.310 0.000 1.076 66 V HN 0.853 nan 8.190 nan 0.000 0.434 67 L N 6.402 127.718 121.223 0.156 0.000 3.742 67 L HA -0.211 4.134 4.340 0.009 0.000 0.431 67 L C 0.941 177.878 176.870 0.112 0.000 1.220 67 L CA 0.945 55.874 54.840 0.147 0.000 0.863 67 L CB -1.366 40.797 42.059 0.174 0.000 1.751 67 L HN 1.007 nan 8.230 nan 0.000 0.922 68 N N -1.739 117.022 118.700 0.102 0.000 2.708 68 N HA -0.185 4.560 4.740 0.009 0.000 0.251 68 N C 0.161 175.710 175.510 0.064 0.000 1.123 68 N CA 1.655 54.749 53.050 0.074 0.000 0.739 68 N CB -0.603 37.919 38.487 0.057 0.000 1.113 68 N HN 0.664 nan 8.380 nan 0.000 0.561 69 K N 0.674 121.120 120.400 0.077 0.000 2.328 69 K HA 0.452 4.777 4.320 0.009 0.000 0.246 69 K C 0.018 176.656 176.600 0.063 0.000 0.955 69 K CA -0.706 55.618 56.287 0.061 0.000 0.817 69 K CB 2.572 35.108 32.500 0.061 0.000 1.208 69 K HN 0.035 nan 8.250 nan 0.000 0.432 70 K N 1.744 122.170 120.400 0.044 0.000 2.323 70 K HA 0.463 4.788 4.320 0.009 0.000 0.259 70 K C -0.859 175.756 176.600 0.025 0.000 0.947 70 K CA -0.598 55.713 56.287 0.040 0.000 0.819 70 K CB 1.393 33.911 32.500 0.029 0.000 1.109 70 K HN 0.490 nan 8.250 nan 0.000 0.429 71 V N 0.300 120.224 119.914 0.018 0.000 3.160 71 V HA 0.661 4.787 4.120 0.009 0.000 0.310 71 V C -1.262 174.825 176.094 -0.012 0.000 1.181 71 V CA -1.266 61.032 62.300 -0.003 0.000 1.047 71 V CB 1.887 33.699 31.823 -0.019 0.000 1.068 71 V HN 0.845 nan 8.190 nan 0.000 0.441 72 R N 1.172 121.662 120.500 -0.016 0.000 2.437 72 R HA 0.904 5.250 4.340 0.009 0.000 0.310 72 R C -0.491 175.791 176.300 -0.030 0.000 0.955 72 R CA -0.086 56.005 56.100 -0.015 0.000 0.851 72 R CB 1.836 32.135 30.300 -0.003 0.000 1.161 72 R HN 1.274 nan 8.270 nan 0.000 0.446 73 A N 1.522 124.318 122.820 -0.040 0.000 2.602 73 A HA 0.530 4.855 4.320 0.009 0.000 0.290 73 A C -0.821 176.742 177.584 -0.035 0.000 1.114 73 A CA -0.735 51.267 52.037 -0.058 0.000 0.683 73 A CB 1.789 20.714 19.000 -0.125 0.000 1.281 73 A HN 0.483 nan 8.150 nan 0.000 0.416 74 T N 1.924 116.459 114.554 -0.031 0.000 2.851 74 T HA 0.510 4.865 4.350 0.009 0.000 0.298 74 T C -0.192 174.506 174.700 -0.003 0.000 0.977 74 T CA 0.413 62.517 62.100 0.005 0.000 1.126 74 T CB -0.164 68.708 68.868 0.006 0.000 0.916 74 T HN 0.367 nan 8.240 nan 0.000 0.529 75 I N 3.504 124.112 120.570 0.062 0.000 2.582 75 I HA 0.367 4.542 4.170 0.009 0.000 0.292 75 I C -0.150 176.067 176.117 0.167 0.000 1.066 75 I CA -0.721 60.624 61.300 0.074 0.000 1.053 75 I CB 2.121 40.159 38.000 0.062 0.000 1.241 75 I HN 0.541 nan 8.210 nan 0.000 0.421 76 M N 4.543 124.219 119.600 0.127 0.000 2.318 76 M HA 0.351 4.836 4.480 0.009 0.000 0.347 76 M C 0.166 176.553 176.300 0.144 0.000 1.175 76 M CA -0.417 54.967 55.300 0.139 0.000 1.075 76 M CB 1.955 34.599 32.600 0.074 0.000 1.614 76 M HN 0.655 nan 8.290 nan 0.000 0.456 77 T N -0.223 114.435 114.554 0.173 0.000 2.888 77 T HA 0.948 5.303 4.350 0.009 0.000 0.284 77 T C -0.139 174.588 174.700 0.045 0.000 1.017 77 T CA -0.632 61.529 62.100 0.101 0.000 1.022 77 T CB 1.937 70.865 68.868 0.100 0.000 1.013 77 T HN 0.933 nan 8.240 nan 0.000 0.465 78 G N 0.522 109.336 108.800 0.024 0.000 2.349 78 G HA2 0.370 4.335 3.960 0.009 0.000 0.294 78 G HA3 0.370 4.335 3.960 0.009 0.000 0.294 78 G C -1.539 173.365 174.900 0.007 0.000 1.380 78 G CA -0.777 44.328 45.100 0.009 0.000 0.811 78 G HN 0.652 nan 8.290 nan 0.000 0.519 79 D N 0.792 121.195 120.400 0.005 0.000 2.801 79 D HA 0.349 4.995 4.640 0.009 0.000 0.232 79 D C 0.765 177.066 176.300 0.003 0.000 1.128 79 D CA 0.173 54.175 54.000 0.003 0.000 1.003 79 D CB -0.193 40.609 40.800 0.003 0.000 1.110 79 D HN 0.409 nan 8.370 nan 0.000 0.477 80 T N 0.550 115.106 114.554 0.003 0.000 2.897 80 T HA 0.266 4.622 4.350 0.009 0.000 0.294 80 T C -1.320 173.374 174.700 -0.009 0.000 1.004 80 T CA -1.575 60.524 62.100 -0.001 0.000 1.106 80 T CB 1.365 70.236 68.868 0.005 0.000 0.949 80 T HN 0.098 nan 8.240 nan 0.000 0.520 81 P HA 0.250 nan 4.420 nan 0.000 0.229 81 P C 0.222 177.507 177.300 -0.024 0.000 1.160 81 P CA 0.472 63.561 63.100 -0.018 0.000 0.777 81 P CB 0.263 31.952 31.700 -0.018 0.000 0.814 82 I N -0.675 119.879 120.570 -0.026 0.000 2.894 82 I HA 0.320 4.495 4.170 0.009 0.000 0.302 82 I C -1.288 174.807 176.117 -0.037 0.000 1.188 82 I CA -1.192 60.086 61.300 -0.037 0.000 1.014 82 I CB 2.286 40.262 38.000 -0.040 0.000 1.242 82 I HN -0.350 nan 8.210 nan 0.000 0.430 83 N N 7.205 125.869 118.700 -0.060 0.000 2.444 83 N HA 0.484 5.229 4.740 0.009 0.000 0.271 83 N C -1.083 174.387 175.510 -0.068 0.000 1.069 83 N CA 0.073 53.086 53.050 -0.061 0.000 0.965 83 N CB 1.484 39.905 38.487 -0.111 0.000 1.092 83 N HN 0.408 nan 8.380 nan 0.000 0.476 84 I N 2.229 122.812 120.570 0.021 0.000 2.436 84 I HA 0.313 4.488 4.170 0.009 0.000 0.289 84 I C -0.485 175.792 176.117 0.265 0.000 1.010 84 I CA -0.551 60.787 61.300 0.063 0.000 1.098 84 I CB 1.496 39.524 38.000 0.046 0.000 1.266 84 I HN 0.274 nan 8.210 nan 0.000 0.434 85 F N 4.700 124.621 119.950 -0.049 0.000 2.334 85 F HA 0.441 4.971 4.527 0.004 0.000 0.367 85 F C 1.097 176.870 175.800 -0.046 0.000 1.115 85 F CA -0.712 57.261 58.000 -0.044 0.000 1.116 85 F CB 1.411 40.379 39.000 -0.052 0.000 1.230 85 F HN 0.544 nan 8.300 nan 0.000 0.484 86 G N 2.879 111.741 108.800 0.102 0.000 2.531 86 G HA2 0.225 4.191 3.960 0.009 0.000 0.281 86 G HA3 0.225 4.191 3.960 0.009 0.000 0.281 86 G C 0.801 175.703 174.900 0.003 0.000 1.382 86 G CA -0.635 44.487 45.100 0.037 0.000 1.045 86 G HN 0.631 nan 8.290 nan 0.000 0.533 87 R N 0.233 120.731 120.500 -0.004 0.000 2.152 87 R HA -0.126 4.219 4.340 0.009 0.000 0.232 87 R C 2.366 178.651 176.300 -0.024 0.000 1.117 87 R CA 1.388 57.482 56.100 -0.011 0.000 0.981 87 R CB -0.181 30.115 30.300 -0.007 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.262 119.941 118.700 -0.035 0.000 2.223 88 N HA -0.182 4.563 4.740 0.009 0.000 0.185 88 N C 1.639 177.104 175.510 -0.075 0.000 1.016 88 N CA 1.435 54.457 53.050 -0.048 0.000 0.863 88 N CB -0.251 38.207 38.487 -0.049 0.000 0.983 88 N HN 0.284 nan 8.380 nan 0.000 0.429 89 I N 0.701 121.202 120.570 -0.116 0.000 2.400 89 I HA -0.079 4.096 4.170 0.009 0.000 0.248 89 I C 2.322 178.397 176.117 -0.070 0.000 1.109 89 I CA 0.339 61.541 61.300 -0.163 0.000 1.425 89 I CB -0.103 37.661 38.000 -0.393 0.000 1.094 89 I HN -0.010 nan 8.210 nan 0.000 0.425 90 L N 0.535 121.740 121.223 -0.030 0.000 2.042 90 L HA -0.217 4.128 4.340 0.009 0.000 0.210 90 L C 2.826 179.697 176.870 0.001 0.000 1.076 90 L CA 2.065 56.906 54.840 0.002 0.000 0.749 90 L CB -1.431 40.631 42.059 0.005 0.000 0.893 90 L HN 0.421 nan 8.230 nan 0.000 0.432 91 T N -2.291 112.258 114.554 -0.008 0.000 2.821 91 T HA -0.096 4.259 4.350 0.009 0.000 0.267 91 T C 1.961 176.658 174.700 -0.005 0.000 1.046 91 T CA 0.912 63.009 62.100 -0.004 0.000 1.139 91 T CB -0.369 68.495 68.868 -0.008 0.000 0.871 91 T HN 0.323 nan 8.240 nan 0.000 0.454 92 A N 1.405 124.214 122.820 -0.017 0.000 2.015 92 A HA 0.252 4.577 4.320 0.009 0.000 0.219 92 A C 2.301 179.885 177.584 -0.001 0.000 1.163 92 A CA 0.958 52.986 52.037 -0.016 0.000 0.646 92 A CB -0.756 18.223 19.000 -0.035 0.000 0.806 92 A HN 0.570 nan 8.150 nan 0.000 0.448 93 L N -1.480 119.747 121.223 0.008 0.000 2.492 93 L HA 0.191 4.537 4.340 0.009 0.000 0.223 93 L C 1.606 178.497 176.870 0.035 0.000 1.132 93 L CA 0.551 55.408 54.840 0.030 0.000 0.850 93 L CB -0.191 41.898 42.059 0.050 0.000 0.966 93 L HN 0.551 nan 8.230 nan 0.000 0.454 94 G N 0.772 109.588 108.800 0.027 0.000 2.149 94 G HA2 -0.322 3.644 3.960 0.009 0.000 0.235 94 G HA3 -0.322 3.644 3.960 0.009 0.000 0.235 94 G C 0.125 175.048 174.900 0.038 0.000 1.018 94 G CA 0.212 45.329 45.100 0.028 0.000 0.728 94 G HN 0.265 nan 8.290 nan 0.000 0.508 95 M N 1.346 120.971 119.600 0.042 0.000 2.255 95 M HA 0.582 5.068 4.480 0.009 0.000 0.336 95 M C 0.741 177.064 176.300 0.039 0.000 1.135 95 M CA 0.392 55.724 55.300 0.053 0.000 1.145 95 M CB 0.912 33.547 32.600 0.058 0.000 1.473 95 M HN 0.761 nan 8.290 nan 0.000 0.462 96 S N 3.873 119.600 115.700 0.046 0.000 2.595 96 S HA 0.697 5.172 4.470 0.009 0.000 0.281 96 S C -1.290 173.332 174.600 0.036 0.000 1.117 96 S CA -1.111 57.109 58.200 0.033 0.000 0.873 96 S CB 1.813 65.030 63.200 0.029 0.000 1.108 96 S HN 0.767 nan 8.310 nan 0.000 0.477 97 L N 1.949 123.186 121.223 0.022 0.000 2.287 97 L HA 0.680 5.026 4.340 0.009 0.000 0.287 97 L C -1.332 175.546 176.870 0.013 0.000 1.022 97 L CA -0.130 54.720 54.840 0.017 0.000 0.814 97 L CB 0.637 42.699 42.059 0.004 0.000 1.217 97 L HN 0.871 nan 8.230 nan 0.000 0.420 98 N N 4.282 122.992 118.700 0.016 0.000 2.238 98 N HA 0.718 5.464 4.740 0.009 0.000 0.302 98 N C -1.477 174.036 175.510 0.006 0.000 1.072 98 N CA -0.689 52.369 53.050 0.013 0.000 0.792 98 N CB 2.162 40.661 38.487 0.020 0.000 1.425 98 N HN 0.504 nan 8.380 nan 0.000 0.478 99 L N 0.000 121.225 121.223 0.003 0.000 2.949 99 L HA 0.000 4.345 4.340 0.009 0.000 0.249 99 L CA 0.000 54.840 54.840 0.000 0.000 0.813 99 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502