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 1ejw_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 2001 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.289 176.300 -0.019 0.000 1.140 2001 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 2001 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2002 I N 6.406 126.964 120.570 -0.021 0.000 2.418 2002 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 2002 I C -2.144 173.961 176.117 -0.019 0.000 1.008 2002 I CA -1.777 59.507 61.300 -0.026 0.000 1.104 2002 I CB 2.577 40.555 38.000 -0.037 0.000 1.264 2002 I HN 0.406 nan 8.210 nan 0.000 0.438 2003 P HA 0.091 nan 4.420 nan 0.000 0.265 2003 P C 0.730 178.023 177.300 -0.011 0.000 1.193 2003 P CA 0.500 63.595 63.100 -0.008 0.000 0.765 2003 P CB 0.572 32.267 31.700 -0.009 0.000 0.823 2004 G N 1.381 110.187 108.800 0.011 0.000 2.187 2004 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 2004 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 2004 G C 0.175 175.085 174.900 0.018 0.000 1.000 2004 G CA 0.357 45.473 45.100 0.027 0.000 0.718 2004 G HN 0.748 nan 8.290 nan 0.000 0.519 2005 E N -0.163 120.046 120.200 0.014 0.000 2.398 2005 E HA 0.410 4.760 4.350 -0.000 0.000 0.263 2005 E C -0.142 176.558 176.600 0.166 0.000 1.046 2005 E CA -0.610 55.791 56.400 0.002 0.000 0.908 2005 E CB 0.662 30.356 29.700 -0.010 0.000 0.963 2005 E HN 0.492 nan 8.360 nan 0.000 0.431 2006 Y N 0.376 120.694 120.300 0.030 0.000 2.403 2006 Y HA 0.219 4.769 4.550 -0.000 0.000 0.323 2006 Y C 0.201 176.163 175.900 0.104 0.000 1.226 2006 Y CA -0.991 57.145 58.100 0.060 0.000 1.235 2006 Y CB 1.472 39.963 38.460 0.051 0.000 1.248 2006 Y HN 0.652 nan 8.280 nan 0.000 0.489 2007 H N 1.529 120.704 119.070 0.176 0.000 2.791 2007 H HA 0.388 4.944 4.556 -0.000 0.000 0.272 2007 H C -1.564 173.799 175.328 0.058 0.000 1.188 2007 H CA -0.669 55.433 56.048 0.091 0.000 1.436 2007 H CB 0.608 30.403 29.762 0.054 0.000 1.467 2007 H HN 0.367 nan 8.280 nan 0.000 0.500 2008 V N 5.287 125.338 119.914 0.228 0.000 2.530 2008 V HA 0.021 4.141 4.120 -0.000 0.000 0.282 2008 V C 0.251 176.372 176.094 0.046 0.000 1.048 2008 V CA -0.476 61.879 62.300 0.091 0.000 0.997 2008 V CB 0.959 32.847 31.823 0.109 0.000 0.987 2008 V HN 0.691 nan 8.190 nan 0.000 0.477 2009 K N 7.373 127.755 120.400 -0.031 0.000 2.368 2009 K HA 0.369 4.688 4.320 -0.000 0.000 0.282 2009 K C -2.248 174.348 176.600 -0.007 0.000 1.035 2009 K CA -0.955 55.303 56.287 -0.048 0.000 0.973 2009 K CB 0.534 32.983 32.500 -0.084 0.000 0.957 2009 K HN 0.453 nan 8.250 nan 0.000 0.474 2010 P HA 0.293 nan 4.420 nan 0.000 0.272 2010 P C 0.189 177.492 177.300 0.005 0.000 1.230 2010 P CA 0.026 63.135 63.100 0.015 0.000 0.788 2010 P CB 0.981 32.694 31.700 0.020 0.000 0.949 2011 G N 0.617 109.423 108.800 0.009 0.000 2.265 2011 G HA2 0.102 4.062 3.960 -0.000 0.000 0.246 2011 G HA3 0.102 4.062 3.960 -0.000 0.000 0.246 2011 G C -1.847 173.057 174.900 0.006 0.000 1.299 2011 G CA -0.682 44.421 45.100 0.005 0.000 1.117 2011 G HN 0.631 nan 8.290 nan 0.000 0.485 2012 Q N -0.992 118.810 119.800 0.004 0.000 2.501 2012 Q HA 0.689 5.029 4.340 -0.000 0.000 0.288 2012 Q C -1.004 174.998 176.000 0.003 0.000 1.051 2012 Q CA -1.047 54.759 55.803 0.005 0.000 0.788 2012 Q CB 2.624 31.365 28.738 0.005 0.000 1.469 2012 Q HN 0.548 nan 8.270 nan 0.000 0.416 2013 I N 0.788 121.361 120.570 0.005 0.000 2.530 2013 I HA 0.612 4.782 4.170 -0.000 0.000 0.297 2013 I C -0.504 175.617 176.117 0.007 0.000 1.011 2013 I CA -0.785 60.518 61.300 0.005 0.000 1.107 2013 I CB 1.630 39.634 38.000 0.008 0.000 1.285 2013 I HN 0.689 nan 8.210 nan 0.000 0.436 2014 A N 7.141 129.965 122.820 0.006 0.000 2.276 2014 A HA 0.710 5.030 4.320 -0.000 0.000 0.316 2014 A C -0.419 177.172 177.584 0.011 0.000 1.229 2014 A CA -0.500 51.541 52.037 0.007 0.000 0.851 2014 A CB 0.569 19.572 19.000 0.005 0.000 1.165 2014 A HN 0.684 nan 8.150 nan 0.000 0.513 2015 L N 1.897 123.129 121.223 0.013 0.000 2.334 2015 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 2015 L C 0.243 177.124 176.870 0.019 0.000 1.075 2015 L CA -0.562 54.291 54.840 0.021 0.000 0.804 2015 L CB 0.670 42.744 42.059 0.025 0.000 1.174 2015 L HN 0.975 nan 8.230 nan 0.000 0.438 2016 N N -0.152 118.564 118.700 0.026 0.000 2.714 2016 N HA -0.186 4.554 4.740 -0.000 0.000 0.252 2016 N C -0.142 175.377 175.510 0.015 0.000 1.014 2016 N CA 0.687 53.751 53.050 0.023 0.000 0.735 2016 N CB -1.134 37.362 38.487 0.016 0.000 0.924 2016 N HN 0.854 nan 8.380 nan 0.000 0.540 2017 T N -2.750 111.813 114.554 0.014 0.000 2.916 2017 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 2017 T C 1.531 176.237 174.700 0.010 0.000 1.025 2017 T CA 0.145 62.252 62.100 0.010 0.000 1.142 2017 T CB 1.598 70.471 68.868 0.009 0.000 0.947 2017 T HN 0.885 nan 8.240 nan 0.000 0.544 2018 G N 2.640 111.445 108.800 0.009 0.000 2.143 2018 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 2018 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 2018 G C 0.129 175.034 174.900 0.009 0.000 0.981 2018 G CA 0.016 45.121 45.100 0.008 0.000 0.665 2018 G HN 0.972 nan 8.290 nan 0.000 0.528 2019 R N -0.026 120.480 120.500 0.010 0.000 2.778 2019 R HA 0.765 5.105 4.340 -0.000 0.000 0.277 2019 R C 0.423 176.735 176.300 0.021 0.000 0.977 2019 R CA -0.272 55.832 56.100 0.007 0.000 0.950 2019 R CB 1.427 31.727 30.300 -0.001 0.000 1.165 2019 R HN 0.642 nan 8.270 nan 0.000 0.474 2020 A N 1.473 124.308 122.820 0.025 0.000 2.498 2020 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 2020 A C 0.427 178.105 177.584 0.156 0.000 1.068 2020 A CA 0.213 52.297 52.037 0.078 0.000 0.766 2020 A CB 0.021 19.076 19.000 0.093 0.000 1.003 2020 A HN 0.808 nan 8.150 nan 0.000 0.497 2021 T N -1.765 112.874 114.554 0.141 0.000 2.887 2021 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 2021 T C -0.352 174.348 174.700 -0.000 0.000 1.087 2021 T CA -0.193 61.973 62.100 0.110 0.000 1.009 2021 T CB 0.954 69.835 68.868 0.023 0.000 1.203 2021 T HN 2.072 nan 8.240 nan 0.000 0.518 2022 C N 0.101 119.308 119.300 -0.156 0.000 3.239 2022 C HA 0.837 5.297 4.460 -0.000 0.000 0.329 2022 C C -1.031 173.815 174.990 -0.240 0.000 1.252 2022 C CA -1.113 57.763 59.018 -0.237 0.000 1.323 2022 C CB 1.012 28.523 27.740 -0.383 0.000 1.663 2022 C HN 1.206 nan 8.230 nan 0.000 0.487 2023 R N 1.271 121.662 120.500 -0.182 0.000 2.604 2023 R HA 0.879 5.219 4.340 -0.000 0.000 0.287 2023 R C -0.650 175.554 176.300 -0.160 0.000 0.970 2023 R CA -0.555 55.446 56.100 -0.165 0.000 0.946 2023 R CB 2.064 32.299 30.300 -0.108 0.000 1.127 2023 R HN 1.282 nan 8.270 nan 0.000 0.473 2024 V N -1.493 118.321 119.914 -0.167 0.000 3.012 2024 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 2024 V C -0.704 175.347 176.094 -0.073 0.000 1.166 2024 V CA -0.957 61.277 62.300 -0.110 0.000 0.974 2024 V CB 2.178 33.937 31.823 -0.106 0.000 1.040 2024 V HN 0.416 nan 8.190 nan 0.000 0.428 2025 V N 4.014 123.929 119.914 0.002 0.000 2.432 2025 V HA 0.614 4.734 4.120 -0.000 0.000 0.275 2025 V C -0.025 176.125 176.094 0.094 0.000 1.043 2025 V CA -0.203 62.122 62.300 0.041 0.000 0.925 2025 V CB 1.441 33.294 31.823 0.049 0.000 0.985 2025 V HN 0.810 nan 8.190 nan 0.000 0.466 2026 V N 4.536 124.521 119.914 0.117 0.000 2.604 2026 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 2026 V C -0.364 175.837 176.094 0.178 0.000 1.043 2026 V CA -0.706 61.676 62.300 0.136 0.000 0.888 2026 V CB 1.933 33.776 31.823 0.034 0.000 0.995 2026 V HN 0.957 nan 8.190 nan 0.000 0.429 2027 E N 3.226 123.530 120.200 0.174 0.000 2.199 2027 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 2027 E C -0.712 176.010 176.600 0.203 0.000 0.882 2027 E CA -0.699 55.825 56.400 0.207 0.000 0.759 2027 E CB 1.326 31.192 29.700 0.277 0.000 1.148 2027 E HN 0.664 nan 8.360 nan 0.000 0.412 2028 N N 2.960 121.751 118.700 0.152 0.000 2.402 2028 N HA 0.055 4.794 4.740 -0.000 0.000 0.252 2028 N C -0.456 175.096 175.510 0.070 0.000 1.118 2028 N CA 0.228 53.340 53.050 0.103 0.000 0.945 2028 N CB 0.434 38.994 38.487 0.122 0.000 1.147 2028 N HN 0.565 nan 8.380 nan 0.000 0.495 2029 H N 0.933 120.008 119.070 0.007 0.000 2.539 2029 H HA 0.285 4.841 4.556 -0.000 0.000 0.267 2029 H C 1.159 176.489 175.328 0.003 0.000 0.982 2029 H CA 0.443 56.495 56.048 0.007 0.000 1.146 2029 H CB 0.274 30.034 29.762 -0.004 0.000 1.382 2029 H HN 0.579 nan 8.280 nan 0.000 0.577 2030 G N -0.279 108.569 108.800 0.080 0.000 2.543 2030 G HA2 0.102 4.062 3.960 -0.000 0.000 0.290 2030 G HA3 0.102 4.062 3.960 -0.000 0.000 0.290 2030 G C 0.241 175.154 174.900 0.021 0.000 1.310 2030 G CA -0.099 45.029 45.100 0.046 0.000 1.025 2030 G HN 0.377 nan 8.290 nan 0.000 0.502 2031 D N -1.936 118.475 120.400 0.019 0.000 2.369 2031 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 2031 D C 0.767 177.077 176.300 0.016 0.000 1.077 2031 D CA -0.095 53.913 54.000 0.012 0.000 0.842 2031 D CB 0.440 41.246 40.800 0.010 0.000 0.947 2031 D HN 0.211 nan 8.370 nan 0.000 0.509 2032 R N 0.784 121.298 120.500 0.022 0.000 2.686 2032 R HA 0.466 4.806 4.340 -0.000 0.000 0.283 2032 R C -2.654 173.667 176.300 0.036 0.000 0.978 2032 R CA -1.895 54.219 56.100 0.024 0.000 0.897 2032 R CB 2.317 32.629 30.300 0.019 0.000 1.192 2032 R HN -0.031 nan 8.270 nan 0.000 0.457 2033 P HA 0.111 nan 4.420 nan 0.000 0.269 2033 P C -0.692 176.648 177.300 0.067 0.000 1.215 2033 P CA 0.236 63.374 63.100 0.063 0.000 0.780 2033 P CB 0.978 32.708 31.700 0.049 0.000 0.898 2034 I N 1.071 121.708 120.570 0.111 0.000 2.569 2034 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 2034 I C -0.081 176.144 176.117 0.180 0.000 1.088 2034 I CA -0.656 60.702 61.300 0.096 0.000 1.047 2034 I CB 2.541 40.572 38.000 0.052 0.000 1.237 2034 I HN 0.331 nan 8.210 nan 0.000 0.421 2035 Q N 4.773 124.641 119.800 0.113 0.000 2.353 2035 Q HA 0.675 5.015 4.340 -0.000 0.000 0.268 2035 Q C -1.840 174.220 176.000 0.099 0.000 1.045 2035 Q CA -0.672 55.212 55.803 0.136 0.000 0.811 2035 Q CB 2.813 31.598 28.738 0.078 0.000 1.305 2035 Q HN 0.492 nan 8.270 nan 0.000 0.447 2036 V N 2.548 122.561 119.914 0.165 0.000 2.459 2036 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 2036 V C 0.457 176.656 176.094 0.175 0.000 1.029 2036 V CA -0.609 61.770 62.300 0.131 0.000 0.874 2036 V CB 1.557 33.523 31.823 0.238 0.000 0.985 2036 V HN 0.881 nan 8.190 nan 0.000 0.438 2037 G N 1.929 110.846 108.800 0.194 0.000 2.476 2037 G HA2 0.391 4.351 3.960 -0.000 0.000 0.286 2037 G HA3 0.391 4.351 3.960 -0.000 0.000 0.286 2037 G C 1.151 176.233 174.900 0.303 0.000 1.177 2037 G CA 0.321 45.568 45.100 0.245 0.000 0.870 2037 G HN 0.967 nan 8.290 nan 0.000 0.528 2038 S N 0.400 116.267 115.700 0.278 0.000 2.400 2038 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 2038 S C 1.531 176.262 174.600 0.218 0.000 1.049 2038 S CA 2.051 60.405 58.200 0.257 0.000 1.039 2038 S CB -0.382 63.016 63.200 0.330 0.000 0.856 2038 S HN 0.653 nan 8.310 nan 0.000 0.465 2039 H N -1.147 118.099 119.070 0.294 0.000 2.672 2039 H HA 0.408 4.964 4.556 -0.000 0.000 0.277 2039 H C -0.336 175.305 175.328 0.521 0.000 1.074 2039 H CA -0.798 55.482 56.048 0.387 0.000 1.173 2039 H CB -0.180 29.775 29.762 0.322 0.000 1.558 2039 H HN 0.537 nan 8.280 nan 0.000 0.539 2040 Y N 1.843 122.412 120.300 0.449 0.000 2.511 2040 Y HA -0.040 4.510 4.550 -0.000 0.000 0.332 2040 Y C 0.795 176.856 175.900 0.267 0.000 1.177 2040 Y CA -0.080 58.291 58.100 0.452 0.000 1.422 2040 Y CB 0.218 38.882 38.460 0.339 0.000 1.271 2040 Y HN 0.298 nan 8.280 nan 0.000 0.550 2041 H N 7.599 126.264 119.070 -0.675 0.000 3.215 2041 H HA -0.082 4.474 4.556 -0.000 0.000 0.253 2041 H C 0.574 175.837 175.328 -0.109 0.000 1.102 2041 H CA -0.000 55.756 56.048 -0.487 0.000 1.482 2041 H CB 0.059 29.087 29.762 -1.223 0.000 1.542 2041 H HN 0.964 nan 8.280 nan 0.000 0.498 2042 F N 4.485 124.322 119.950 -0.187 0.000 2.192 2042 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 2042 F C 2.312 178.090 175.800 -0.036 0.000 1.079 2042 F CA 1.545 59.506 58.000 -0.066 0.000 1.303 2042 F CB -0.182 38.738 39.000 -0.133 0.000 1.024 2042 F HN 0.710 nan 8.300 nan 0.000 0.494 2043 A N -0.674 121.979 122.820 -0.278 0.000 2.125 2043 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 2043 A C 1.647 179.098 177.584 -0.221 0.000 1.156 2043 A CA 1.650 53.569 52.037 -0.197 0.000 0.671 2043 A CB -0.594 18.230 19.000 -0.292 0.000 0.794 2043 A HN 0.566 nan 8.150 nan 0.000 0.459 2044 E N 0.055 120.105 120.200 -0.251 0.000 2.651 2044 E HA 0.200 4.550 4.350 -0.000 0.000 0.208 2044 E C 0.047 176.785 176.600 0.230 0.000 0.997 2044 E CA -0.225 56.180 56.400 0.009 0.000 1.020 2044 E CB 0.533 30.278 29.700 0.075 0.000 1.052 2044 E HN 0.524 nan 8.360 nan 0.000 0.465 2045 V N -0.596 119.362 119.914 0.075 0.000 3.237 2045 V HA 0.091 4.210 4.120 -0.000 0.000 0.305 2045 V C 0.700 176.741 176.094 -0.088 0.000 1.096 2045 V CA -1.064 61.169 62.300 -0.111 0.000 1.130 2045 V CB 0.634 32.170 31.823 -0.478 0.000 1.048 2045 V HN 0.149 nan 8.190 nan 0.000 0.484 2046 N N 3.070 121.695 118.700 -0.124 0.000 2.217 2046 N HA -0.007 4.733 4.740 -0.000 0.000 0.268 2046 N C -1.582 173.882 175.510 -0.076 0.000 1.290 2046 N CA -0.544 52.461 53.050 -0.076 0.000 0.831 2046 N CB 0.988 39.419 38.487 -0.093 0.000 1.057 2046 N HN 0.568 nan 8.380 nan 0.000 0.481 2047 P HA -0.092 nan 4.420 nan 0.000 0.224 2047 P C 0.541 177.798 177.300 -0.072 0.000 1.142 2047 P CA 1.001 64.053 63.100 -0.080 0.000 0.778 2047 P CB 0.082 31.746 31.700 -0.061 0.000 0.764 2048 A N -1.144 121.650 122.820 -0.043 0.000 2.168 2048 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 2048 A C 1.022 178.606 177.584 0.000 0.000 1.152 2048 A CA 0.416 52.448 52.037 -0.008 0.000 0.716 2048 A CB -0.868 18.141 19.000 0.015 0.000 0.794 2048 A HN 0.161 nan 8.150 nan 0.000 0.465 2049 L N 0.958 122.155 121.223 -0.042 0.000 2.278 2049 L HA 0.212 4.552 4.340 -0.000 0.000 0.287 2049 L C 0.372 177.271 176.870 0.049 0.000 1.072 2049 L CA -0.260 54.570 54.840 -0.017 0.000 0.819 2049 L CB 0.991 42.988 42.059 -0.103 0.000 1.176 2049 L HN 0.171 nan 8.230 nan 0.000 0.435 2050 K N 6.018 126.458 120.400 0.068 0.000 2.234 2050 K HA 0.574 4.894 4.320 -0.000 0.000 0.277 2050 K C -1.090 175.619 176.600 0.182 0.000 1.038 2050 K CA -0.279 55.992 56.287 -0.026 0.000 0.888 2050 K CB 0.823 33.186 32.500 -0.227 0.000 1.091 2050 K HN 0.467 nan 8.250 nan 0.000 0.467 2051 F N -0.176 119.736 119.950 -0.064 0.000 2.978 2051 F HA 0.228 4.755 4.527 -0.000 0.000 0.324 2051 F C -1.294 174.488 175.800 -0.030 0.000 1.157 2051 F CA -1.386 56.602 58.000 -0.022 0.000 0.879 2051 F CB 0.616 39.638 39.000 0.035 0.000 1.364 2051 F HN 0.255 nan 8.300 nan 0.000 0.465 2052 D N 1.335 121.846 120.400 0.186 0.000 2.422 2052 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 2052 D C 0.977 177.299 176.300 0.037 0.000 1.190 2052 D CA -0.150 53.864 54.000 0.023 0.000 0.905 2052 D CB 0.728 41.573 40.800 0.075 0.000 1.034 2052 D HN 0.541 nan 8.370 nan 0.000 0.507 2053 R N 2.434 122.760 120.500 -0.289 0.000 2.081 2053 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 2053 R C 1.785 178.081 176.300 -0.008 0.000 1.131 2053 R CA 0.839 56.797 56.100 -0.238 0.000 0.960 2053 R CB -0.161 29.903 30.300 -0.393 0.000 0.856 2053 R HN 0.581 nan 8.270 nan 0.000 0.436 2054 Q N 0.774 120.561 119.800 -0.021 0.000 2.124 2054 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 2054 Q C 2.125 178.162 176.000 0.061 0.000 0.977 2054 Q CA 1.663 57.479 55.803 0.021 0.000 0.850 2054 Q CB 0.112 28.849 28.738 -0.002 0.000 0.901 2054 Q HN 0.209 nan 8.270 nan 0.000 0.429 2055 Q N -0.284 119.550 119.800 0.056 0.000 2.172 2055 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 2055 Q C 1.418 177.428 176.000 0.016 0.000 0.964 2055 Q CA 1.501 57.320 55.803 0.027 0.000 0.855 2055 Q CB -0.168 28.557 28.738 -0.022 0.000 0.918 2055 Q HN 0.348 nan 8.270 nan 0.000 0.444 2056 A N -0.066 122.831 122.820 0.128 0.000 2.238 2056 A HA 0.474 4.794 4.320 -0.000 0.000 0.208 2056 A C 0.961 178.723 177.584 0.296 0.000 1.177 2056 A CA 0.420 52.561 52.037 0.173 0.000 0.804 2056 A CB -0.651 18.616 19.000 0.445 0.000 0.823 2056 A HN 0.435 nan 8.150 nan 0.000 0.482 2057 A N -0.315 122.669 122.820 0.274 0.000 2.522 2057 A HA 0.438 4.758 4.320 -0.000 0.000 0.256 2057 A C 1.552 179.356 177.584 0.367 0.000 1.086 2057 A CA 0.579 52.804 52.037 0.314 0.000 0.763 2057 A CB -0.912 18.213 19.000 0.208 0.000 1.024 2057 A HN 1.930 nan 8.150 nan 0.000 0.502 2058 G N 1.113 110.175 108.800 0.437 0.000 2.143 2058 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 2058 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 2058 G C -0.129 174.583 174.900 -0.313 0.000 0.981 2058 G CA 0.719 45.875 45.100 0.094 0.000 0.665 2058 G HN 0.801 nan 8.290 nan 0.000 0.528 2059 Y N -0.058 120.117 120.300 -0.208 0.000 2.567 2059 Y HA 0.789 5.339 4.550 -0.000 0.000 0.333 2059 Y C 0.875 176.418 175.900 -0.596 0.000 1.106 2059 Y CA -0.618 57.230 58.100 -0.421 0.000 1.157 2059 Y CB 1.474 39.816 38.460 -0.197 0.000 1.277 2059 Y HN 0.464 nan 8.280 nan 0.000 0.490 2060 R N 0.228 120.501 120.500 -0.379 0.000 2.869 2060 R HA 0.691 5.031 4.340 -0.000 0.000 0.263 2060 R C -1.918 174.296 176.300 -0.143 0.000 1.066 2060 R CA -1.119 54.843 56.100 -0.231 0.000 0.960 2060 R CB 0.950 31.059 30.300 -0.318 0.000 1.221 2060 R HN 0.537 nan 8.270 nan 0.000 0.474 2061 L N 1.528 122.704 121.223 -0.077 0.000 2.453 2061 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 2061 L C 0.413 177.220 176.870 -0.106 0.000 1.182 2061 L CA -0.217 54.547 54.840 -0.127 0.000 0.858 2061 L CB 0.228 42.256 42.059 -0.052 0.000 1.120 2061 L HN 0.629 nan 8.230 nan 0.000 0.474 2062 N N 5.348 123.983 118.700 -0.107 0.000 3.178 2062 N HA 0.262 5.002 4.740 -0.000 0.000 0.300 2062 N C -0.862 174.622 175.510 -0.043 0.000 1.242 2062 N CA -0.125 52.884 53.050 -0.068 0.000 1.192 2062 N CB -0.351 38.100 38.487 -0.060 0.000 1.463 2062 N HN 0.480 nan 8.380 nan 0.000 0.539 2063 I N -2.784 117.775 120.570 -0.019 0.000 3.074 2063 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 2063 I C -2.547 173.596 176.117 0.043 0.000 1.153 2063 I CA -2.858 58.445 61.300 0.006 0.000 0.993 2063 I CB 1.619 39.625 38.000 0.010 0.000 1.237 2063 I HN -0.111 nan 8.210 nan 0.000 0.443 2064 P HA 0.096 nan 4.420 nan 0.000 0.264 2064 P C -0.349 177.020 177.300 0.116 0.000 1.183 2064 P CA 0.042 63.184 63.100 0.071 0.000 0.763 2064 P CB 0.473 32.203 31.700 0.051 0.000 0.807 2065 A N 3.566 126.481 122.820 0.158 0.000 2.584 2065 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 2065 A C 1.643 179.310 177.584 0.140 0.000 1.043 2065 A CA 0.834 53.006 52.037 0.225 0.000 0.756 2065 A CB -1.322 17.777 19.000 0.165 0.000 0.963 2065 A HN 0.928 nan 8.150 nan 0.000 0.511 2066 G N 1.782 110.679 108.800 0.162 0.000 2.179 2066 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 2066 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 2066 G C 0.615 175.578 174.900 0.106 0.000 0.977 2066 G CA 1.275 46.443 45.100 0.112 0.000 0.641 2066 G HN 2.092 nan 8.290 nan 0.000 0.533 2067 T N -1.880 112.739 114.554 0.109 0.000 2.884 2067 T HA 0.918 5.268 4.350 -0.000 0.000 0.277 2067 T C 0.189 174.945 174.700 0.093 0.000 0.976 2067 T CA 0.523 62.671 62.100 0.080 0.000 0.956 2067 T CB 2.270 71.172 68.868 0.056 0.000 1.113 2067 T HN 1.871 nan 8.240 nan 0.000 0.554 2068 A N -0.139 122.721 122.820 0.067 0.000 2.566 2068 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 2068 A C -1.160 176.443 177.584 0.032 0.000 1.112 2068 A CA -0.841 51.241 52.037 0.076 0.000 0.707 2068 A CB 1.660 20.706 19.000 0.077 0.000 1.302 2068 A HN 0.840 nan 8.150 nan 0.000 0.409 2069 V N 1.088 121.026 119.914 0.040 0.000 2.555 2069 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 2069 V C 0.175 176.212 176.094 -0.096 0.000 1.038 2069 V CA -0.592 61.661 62.300 -0.079 0.000 0.887 2069 V CB 1.615 33.384 31.823 -0.091 0.000 0.991 2069 V HN 0.951 nan 8.190 nan 0.000 0.434 2070 R N 3.356 123.717 120.500 -0.232 0.000 2.532 2070 R HA 0.650 4.990 4.340 -0.000 0.000 0.295 2070 R C -1.871 174.217 176.300 -0.353 0.000 0.968 2070 R CA -0.476 55.547 56.100 -0.128 0.000 0.916 2070 R CB 1.300 31.560 30.300 -0.066 0.000 1.124 2070 R HN 0.543 nan 8.270 nan 0.000 0.463 2071 F N 2.827 122.786 119.950 0.014 0.000 2.500 2071 F HA 0.287 4.814 4.527 -0.000 0.000 0.349 2071 F C 0.072 175.877 175.800 0.010 0.000 1.127 2071 F CA -0.894 57.116 58.000 0.016 0.000 0.998 2071 F CB 1.613 40.631 39.000 0.029 0.000 1.237 2071 F HN 0.341 nan 8.300 nan 0.000 0.439 2072 E N 3.235 123.506 120.200 0.118 0.000 2.408 2072 E HA 0.153 4.503 4.350 -0.000 0.000 0.259 2072 E C -2.361 174.292 176.600 0.089 0.000 1.110 2072 E CA -2.015 54.432 56.400 0.079 0.000 0.929 2072 E CB 0.233 29.953 29.700 0.033 0.000 0.971 2072 E HN 0.219 nan 8.360 nan 0.000 0.438 2073 P HA -0.057 nan 4.420 nan 0.000 0.260 2073 P C 0.702 178.010 177.300 0.013 0.000 1.172 2073 P CA 1.547 64.666 63.100 0.032 0.000 0.760 2073 P CB 0.304 32.014 31.700 0.016 0.000 0.773 2074 G N 2.083 110.875 108.800 -0.013 0.000 2.299 2074 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.237 2074 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.237 2074 G C 0.383 175.281 174.900 -0.003 0.000 1.027 2074 G CA -0.154 44.916 45.100 -0.049 0.000 0.619 2074 G HN 0.624 nan 8.290 nan 0.000 0.513 2075 Q N 1.158 120.993 119.800 0.059 0.000 2.263 2075 Q HA 0.414 4.754 4.340 -0.000 0.000 0.289 2075 Q C 0.158 176.261 176.000 0.172 0.000 1.061 2075 Q CA 0.479 56.344 55.803 0.103 0.000 0.927 2075 Q CB 0.292 29.102 28.738 0.121 0.000 1.154 2075 Q HN 0.439 nan 8.270 nan 0.000 0.378 2076 K N 3.663 124.139 120.400 0.128 0.000 2.270 2076 K HA 0.518 4.838 4.320 -0.000 0.000 0.255 2076 K C -1.294 175.382 176.600 0.127 0.000 0.936 2076 K CA -0.689 55.684 56.287 0.144 0.000 0.809 2076 K CB 0.932 33.487 32.500 0.091 0.000 1.131 2076 K HN 0.769 nan 8.250 nan 0.000 0.427 2077 R N 1.069 121.668 120.500 0.164 0.000 2.664 2077 R HA 0.238 4.578 4.340 -0.000 0.000 0.266 2077 R C -1.617 174.734 176.300 0.085 0.000 1.046 2077 R CA -1.092 55.067 56.100 0.098 0.000 0.885 2077 R CB 1.040 31.358 30.300 0.030 0.000 1.254 2077 R HN 0.479 nan 8.270 nan 0.000 0.465 2078 E N 2.015 122.225 120.200 0.017 0.000 2.197 2078 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 2078 E C -0.675 175.891 176.600 -0.057 0.000 0.995 2078 E CA -0.951 55.438 56.400 -0.018 0.000 0.808 2078 E CB 1.727 31.410 29.700 -0.029 0.000 1.093 2078 E HN 0.502 nan 8.360 nan 0.000 0.394 2079 V N 1.038 120.886 119.914 -0.111 0.000 2.960 2079 V HA 0.573 4.693 4.120 -0.000 0.000 0.315 2079 V C -0.534 175.433 176.094 -0.212 0.000 1.087 2079 V CA -0.954 61.243 62.300 -0.172 0.000 0.982 2079 V CB 1.732 33.393 31.823 -0.269 0.000 1.039 2079 V HN 0.812 nan 8.190 nan 0.000 0.437 2080 E N 2.212 122.296 120.200 -0.194 0.000 2.175 2080 E HA 0.651 5.000 4.350 -0.000 0.000 0.278 2080 E C -1.350 175.116 176.600 -0.223 0.000 0.969 2080 E CA -0.714 55.575 56.400 -0.184 0.000 0.796 2080 E CB 1.565 31.194 29.700 -0.117 0.000 1.104 2080 E HN 0.787 nan 8.360 nan 0.000 0.395 2081 L N 3.775 124.854 121.223 -0.240 0.000 2.330 2081 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 2081 L C -0.627 176.254 176.870 0.017 0.000 1.013 2081 L CA -1.231 53.496 54.840 -0.189 0.000 0.816 2081 L CB 1.836 43.709 42.059 -0.310 0.000 1.287 2081 L HN 0.366 nan 8.230 nan 0.000 0.435 2082 V N 1.364 121.334 119.914 0.093 0.000 2.735 2082 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 2082 V C -0.039 176.052 176.094 -0.005 0.000 1.061 2082 V CA -0.497 61.863 62.300 0.100 0.000 0.913 2082 V CB 1.981 33.799 31.823 -0.008 0.000 1.005 2082 V HN 0.898 nan 8.190 nan 0.000 0.428 2083 A N 5.400 128.092 122.820 -0.212 0.000 2.445 2083 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 2083 A C -0.257 177.177 177.584 -0.249 0.000 1.075 2083 A CA -0.060 51.608 52.037 -0.615 0.000 0.777 2083 A CB -0.080 18.587 19.000 -0.556 0.000 1.013 2083 A HN 0.694 nan 8.150 nan 0.000 0.493 2084 F N 0.296 120.112 119.950 -0.223 0.000 2.539 2084 F HA 0.397 4.924 4.527 -0.000 0.000 0.340 2084 F C 1.028 176.767 175.800 -0.101 0.000 1.185 2084 F CA 0.843 58.774 58.000 -0.115 0.000 1.333 2084 F CB 0.565 39.505 39.000 -0.100 0.000 1.152 2084 F HN 0.787 nan 8.300 nan 0.000 0.602 2085 A N 0.877 123.793 122.820 0.161 0.000 3.969 2085 A HA 0.843 5.163 4.320 -0.000 0.000 0.168 2085 A C 0.763 178.344 177.584 -0.004 0.000 0.806 2085 A CA -0.111 51.956 52.037 0.050 0.000 0.871 2085 A CB -0.188 18.834 19.000 0.036 0.000 1.498 2085 A HN 1.469 nan 8.150 nan 0.000 0.779 2086 G N -0.971 107.795 108.800 -0.057 0.000 2.574 2086 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.286 2086 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.286 2086 G C 0.533 175.322 174.900 -0.186 0.000 1.212 2086 G CA 0.728 45.715 45.100 -0.189 0.000 0.979 2086 G HN 1.127 nan 8.290 nan 0.000 0.557 2087 H N 1.923 120.995 119.070 0.003 0.000 2.555 2087 H HA 0.120 4.676 4.556 -0.000 0.000 0.269 2087 H C 1.673 177.006 175.328 0.007 0.000 0.988 2087 H CA 1.020 57.074 56.048 0.010 0.000 1.178 2087 H CB 0.020 29.795 29.762 0.021 0.000 1.373 2087 H HN 0.591 nan 8.280 nan 0.000 0.588 2088 R N -0.246 120.299 120.500 0.074 0.000 3.333 2088 R HA -0.132 4.208 4.340 -0.000 0.000 0.256 2088 R C -0.401 175.924 176.300 0.041 0.000 1.010 2088 R CA 0.469 56.598 56.100 0.048 0.000 0.680 2088 R CB -1.745 28.586 30.300 0.051 0.000 1.102 2088 R HN 0.300 nan 8.270 nan 0.000 0.440 2089 A N 0.391 123.248 122.820 0.061 0.000 2.303 2089 A HA 0.595 4.915 4.320 -0.000 0.000 0.320 2089 A C 0.121 177.688 177.584 -0.029 0.000 1.192 2089 A CA -0.509 51.569 52.037 0.068 0.000 0.821 2089 A CB 1.452 20.623 19.000 0.284 0.000 1.188 2089 A HN 0.076 nan 8.150 nan 0.000 0.492 2090 V N 3.453 123.230 119.914 -0.228 0.000 2.328 2090 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 2090 V C -0.994 174.900 176.094 -0.332 0.000 1.021 2090 V CA 0.016 62.178 62.300 -0.230 0.000 0.838 2090 V CB 0.107 31.705 31.823 -0.374 0.000 0.999 2090 V HN 0.705 nan 8.190 nan 0.000 0.447 2091 F N 2.908 122.902 119.950 0.075 0.000 2.532 2091 F HA 0.876 5.403 4.527 -0.000 0.000 0.321 2091 F C 0.839 176.605 175.800 -0.057 0.000 1.089 2091 F CA 0.583 58.598 58.000 0.025 0.000 0.926 2091 F CB 2.119 41.098 39.000 -0.035 0.000 1.168 2091 F HN 0.790 nan 8.300 nan 0.000 0.459 2092 G N 1.966 110.824 108.800 0.097 0.000 2.513 2092 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.227 2092 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.227 2092 G C 0.082 174.980 174.900 -0.003 0.000 1.176 2092 G CA -0.132 44.895 45.100 -0.121 0.000 0.967 2092 G HN 0.858 nan 8.290 nan 0.000 0.587 2093 F N -1.114 118.845 119.950 0.016 0.000 2.426 2093 F HA -0.314 4.213 4.527 -0.000 0.000 0.283 2093 F C 2.363 178.217 175.800 0.090 0.000 1.467 2093 F CA 2.423 60.428 58.000 0.009 0.000 1.793 2093 F CB -1.085 37.852 39.000 -0.105 0.000 1.994 2093 F HN 0.549 nan 8.300 nan 0.000 0.187 2094 R N 1.599 122.299 120.500 0.334 0.000 2.310 2094 R HA 0.360 4.700 4.340 -0.000 0.000 0.202 2094 R C 1.241 177.623 176.300 0.138 0.000 0.933 2094 R CA 0.678 56.896 56.100 0.196 0.000 1.054 2094 R CB 0.048 30.445 30.300 0.161 0.000 0.985 2094 R HN 0.919 nan 8.270 nan 0.000 0.489 2095 G N 1.430 110.321 108.800 0.151 0.000 2.147 2095 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 2095 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 2095 G C 0.419 175.363 174.900 0.074 0.000 1.005 2095 G CA 0.319 45.477 45.100 0.097 0.000 0.713 2095 G HN 0.444 nan 8.290 nan 0.000 0.515 2096 E N -1.128 119.129 120.200 0.095 0.000 2.318 2096 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 2096 E C 2.258 178.881 176.600 0.040 0.000 0.998 2096 E CA 0.925 57.365 56.400 0.065 0.000 0.859 2096 E CB 0.316 30.061 29.700 0.075 0.000 0.812 2096 E HN 0.471 nan 8.360 nan 0.000 0.492 2097 V N -0.005 119.922 119.914 0.021 0.000 2.868 2097 V HA -0.028 4.092 4.120 -0.000 0.000 0.227 2097 V C 0.780 176.767 176.094 -0.179 0.000 1.136 2097 V CA 0.260 62.519 62.300 -0.068 0.000 1.206 2097 V CB 0.066 31.816 31.823 -0.123 0.000 0.997 2097 V HN 0.275 nan 8.190 nan 0.000 0.505 2098 M N 0.043 119.442 119.600 -0.336 0.000 2.427 2098 M HA -0.137 4.343 4.480 -0.000 0.000 0.204 2098 M C 0.180 175.934 176.300 -0.912 0.000 0.413 2098 M CA 1.121 56.055 55.300 -0.610 0.000 0.507 2098 M CB -2.523 29.988 32.600 -0.149 0.000 1.823 2098 M HN 0.795 nan 8.290 nan 0.000 0.859 2099 G N -0.719 107.467 108.800 -1.023 0.000 2.320 2099 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 2099 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 2099 G C -3.350 171.356 174.900 -0.323 0.000 1.306 2099 G CA -0.797 43.971 45.100 -0.553 0.000 0.836 2099 G HN 0.043 nan 8.290 nan 0.000 0.517 2100 P HA 0.544 nan 4.420 nan 0.000 0.269 2100 P C -0.355 176.913 177.300 -0.053 0.000 1.209 2100 P CA 0.390 63.466 63.100 -0.040 0.000 0.776 2100 P CB 1.342 33.046 31.700 0.007 0.000 0.876 2101 L N 0.000 121.204 121.223 -0.032 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 2101 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502