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 1eju_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 0.000 176.290 176.300 -0.017 0.000 1.140 2001 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 2001 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2002 I N 6.575 127.134 120.570 -0.018 0.000 2.439 2002 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 2002 I C -2.160 173.948 176.117 -0.014 0.000 1.021 2002 I CA -1.738 59.550 61.300 -0.021 0.000 1.091 2002 I CB 2.532 40.513 38.000 -0.032 0.000 1.242 2002 I HN 0.420 nan 8.210 nan 0.000 0.439 2003 P HA 0.021 nan 4.420 nan 0.000 0.261 2003 P C 0.813 178.111 177.300 -0.004 0.000 1.183 2003 P CA 0.722 63.820 63.100 -0.004 0.000 0.761 2003 P CB 0.418 32.114 31.700 -0.007 0.000 0.785 2004 G N 2.033 110.844 108.800 0.018 0.000 2.203 2004 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 2004 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 2004 G C 0.184 175.111 174.900 0.046 0.000 1.012 2004 G CA 0.324 45.450 45.100 0.042 0.000 0.749 2004 G HN 0.710 nan 8.290 nan 0.000 0.512 2005 E N -0.341 119.878 120.200 0.032 0.000 2.404 2005 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 2005 E C -0.061 176.662 176.600 0.205 0.000 1.074 2005 E CA -0.576 55.840 56.400 0.026 0.000 0.917 2005 E CB 0.734 30.435 29.700 0.003 0.000 0.965 2005 E HN 0.483 nan 8.360 nan 0.000 0.433 2006 Y N -0.070 120.246 120.300 0.027 0.000 2.403 2006 Y HA 0.209 4.759 4.550 -0.000 0.000 0.323 2006 Y C 0.222 176.182 175.900 0.099 0.000 1.226 2006 Y CA -0.927 57.207 58.100 0.056 0.000 1.235 2006 Y CB 1.509 39.998 38.460 0.047 0.000 1.248 2006 Y HN 0.668 nan 8.280 nan 0.000 0.489 2007 H N 1.304 120.465 119.070 0.152 0.000 2.488 2007 H HA 0.332 4.888 4.556 -0.000 0.000 0.237 2007 H C -1.609 173.744 175.328 0.042 0.000 1.395 2007 H CA -0.596 55.499 56.048 0.078 0.000 1.491 2007 H CB 0.411 30.201 29.762 0.046 0.000 1.567 2007 H HN 0.343 nan 8.280 nan 0.000 0.508 2008 V N 4.855 124.894 119.914 0.209 0.000 2.508 2008 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 2008 V C 0.394 176.516 176.094 0.046 0.000 1.041 2008 V CA -0.214 62.135 62.300 0.081 0.000 1.016 2008 V CB 0.521 32.407 31.823 0.104 0.000 0.984 2008 V HN 0.642 nan 8.190 nan 0.000 0.478 2009 K N 7.590 127.971 120.400 -0.032 0.000 2.350 2009 K HA 0.400 4.720 4.320 -0.000 0.000 0.279 2009 K C -2.095 174.501 176.600 -0.005 0.000 1.027 2009 K CA -1.113 55.146 56.287 -0.047 0.000 0.969 2009 K CB 0.442 32.894 32.500 -0.080 0.000 0.954 2009 K HN 0.509 nan 8.250 nan 0.000 0.474 2010 P HA 0.200 nan 4.420 nan 0.000 0.268 2010 P C 0.166 177.470 177.300 0.005 0.000 1.208 2010 P CA 0.128 63.237 63.100 0.016 0.000 0.777 2010 P CB 0.827 32.539 31.700 0.020 0.000 0.875 2011 G N 0.717 109.522 108.800 0.009 0.000 2.293 2011 G HA2 0.111 4.071 3.960 -0.000 0.000 0.282 2011 G HA3 0.111 4.071 3.960 -0.000 0.000 0.282 2011 G C -1.906 172.997 174.900 0.006 0.000 1.299 2011 G CA -0.723 44.379 45.100 0.004 0.000 1.018 2011 G HN 0.628 nan 8.290 nan 0.000 0.478 2012 Q N -1.067 118.735 119.800 0.004 0.000 2.495 2012 Q HA 0.693 5.033 4.340 -0.000 0.000 0.287 2012 Q C -0.997 175.005 176.000 0.003 0.000 1.078 2012 Q CA -1.055 54.751 55.803 0.005 0.000 0.793 2012 Q CB 2.648 31.388 28.738 0.004 0.000 1.459 2012 Q HN 0.500 nan 8.270 nan 0.000 0.422 2013 I N 1.036 121.609 120.570 0.006 0.000 2.433 2013 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 2013 I C -0.488 175.633 176.117 0.007 0.000 1.001 2013 I CA -0.654 60.650 61.300 0.006 0.000 1.119 2013 I CB 1.475 39.480 38.000 0.008 0.000 1.289 2013 I HN 0.661 nan 8.210 nan 0.000 0.438 2014 A N 7.686 130.509 122.820 0.006 0.000 2.289 2014 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 2014 A C -0.353 177.236 177.584 0.009 0.000 1.208 2014 A CA -0.434 51.606 52.037 0.006 0.000 0.845 2014 A CB 0.450 19.452 19.000 0.003 0.000 1.125 2014 A HN 0.689 nan 8.150 nan 0.000 0.517 2015 L N 1.908 123.138 121.223 0.011 0.000 2.325 2015 L HA 0.352 4.692 4.340 -0.000 0.000 0.279 2015 L C 0.249 177.127 176.870 0.014 0.000 1.054 2015 L CA -0.681 54.169 54.840 0.017 0.000 0.804 2015 L CB 0.849 42.921 42.059 0.022 0.000 1.200 2015 L HN 0.964 nan 8.230 nan 0.000 0.436 2016 N N -0.219 118.493 118.700 0.020 0.000 2.725 2016 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 2016 N C -0.209 175.306 175.510 0.008 0.000 1.031 2016 N CA 0.690 53.749 53.050 0.015 0.000 0.720 2016 N CB -1.134 37.357 38.487 0.006 0.000 0.930 2016 N HN 0.865 nan 8.380 nan 0.000 0.543 2017 T N -2.758 111.801 114.554 0.009 0.000 2.930 2017 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 2017 T C 1.518 176.221 174.700 0.005 0.000 1.045 2017 T CA 0.080 62.183 62.100 0.006 0.000 1.134 2017 T CB 1.640 70.511 68.868 0.005 0.000 0.961 2017 T HN 0.852 nan 8.240 nan 0.000 0.545 2018 G N 2.188 110.991 108.800 0.004 0.000 2.143 2018 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 2018 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 2018 G C 0.125 175.027 174.900 0.003 0.000 0.991 2018 G CA -0.172 44.931 45.100 0.004 0.000 0.689 2018 G HN 0.901 nan 8.290 nan 0.000 0.522 2019 R N -0.115 120.387 120.500 0.002 0.000 2.664 2019 R HA 0.727 5.067 4.340 -0.000 0.000 0.286 2019 R C 0.416 176.719 176.300 0.006 0.000 0.967 2019 R CA -0.142 55.955 56.100 -0.005 0.000 0.933 2019 R CB 1.565 31.857 30.300 -0.013 0.000 1.146 2019 R HN 0.621 nan 8.270 nan 0.000 0.468 2020 A N 1.715 124.538 122.820 0.005 0.000 2.477 2020 A HA 0.321 4.641 4.320 -0.000 0.000 0.246 2020 A C 0.443 178.111 177.584 0.141 0.000 1.078 2020 A CA 0.128 52.200 52.037 0.059 0.000 0.770 2020 A CB 0.004 19.041 19.000 0.062 0.000 1.011 2020 A HN 0.778 nan 8.150 nan 0.000 0.494 2021 T N -1.400 113.240 114.554 0.144 0.000 2.916 2021 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 2021 T C -0.373 174.353 174.700 0.043 0.000 1.064 2021 T CA -0.213 61.968 62.100 0.135 0.000 1.011 2021 T CB 1.005 69.893 68.868 0.035 0.000 1.152 2021 T HN 2.021 nan 8.240 nan 0.000 0.510 2022 C N 0.496 119.739 119.300 -0.094 0.000 3.171 2022 C HA 0.817 5.277 4.460 -0.000 0.000 0.336 2022 C C -1.020 173.842 174.990 -0.212 0.000 1.198 2022 C CA -1.099 57.803 59.018 -0.193 0.000 1.319 2022 C CB 0.937 28.464 27.740 -0.355 0.000 1.682 2022 C HN 1.206 nan 8.230 nan 0.000 0.497 2023 R N 1.650 122.054 120.500 -0.159 0.000 2.532 2023 R HA 0.831 5.171 4.340 -0.000 0.000 0.295 2023 R C -0.652 175.567 176.300 -0.135 0.000 0.968 2023 R CA -0.562 55.451 56.100 -0.146 0.000 0.916 2023 R CB 2.025 32.268 30.300 -0.094 0.000 1.124 2023 R HN 1.134 nan 8.270 nan 0.000 0.463 2024 V N -1.021 118.808 119.914 -0.142 0.000 2.760 2024 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 2024 V C -0.321 175.753 176.094 -0.033 0.000 1.077 2024 V CA -1.047 61.206 62.300 -0.078 0.000 0.910 2024 V CB 2.020 33.796 31.823 -0.078 0.000 1.008 2024 V HN 0.415 nan 8.190 nan 0.000 0.424 2025 V N 4.841 124.774 119.914 0.031 0.000 2.455 2025 V HA 0.460 4.579 4.120 -0.000 0.000 0.273 2025 V C 0.218 176.390 176.094 0.131 0.000 1.045 2025 V CA -0.071 62.270 62.300 0.069 0.000 0.976 2025 V CB 1.175 33.038 31.823 0.066 0.000 0.993 2025 V HN 0.780 nan 8.190 nan 0.000 0.475 2026 V N 4.676 124.684 119.914 0.156 0.000 2.628 2026 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 2026 V C -0.218 176.000 176.094 0.206 0.000 1.045 2026 V CA -0.687 61.722 62.300 0.181 0.000 0.905 2026 V CB 1.912 33.784 31.823 0.082 0.000 0.997 2026 V HN 0.952 nan 8.190 nan 0.000 0.436 2027 E N 2.992 123.303 120.200 0.185 0.000 2.241 2027 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 2027 E C -0.989 175.730 176.600 0.199 0.000 0.882 2027 E CA -0.733 55.789 56.400 0.205 0.000 0.769 2027 E CB 1.385 31.229 29.700 0.239 0.000 1.185 2027 E HN 0.677 nan 8.360 nan 0.000 0.415 2028 N N 2.909 121.692 118.700 0.139 0.000 2.399 2028 N HA 0.048 4.788 4.740 -0.000 0.000 0.259 2028 N C -0.402 175.160 175.510 0.087 0.000 1.160 2028 N CA 0.301 53.408 53.050 0.094 0.000 0.946 2028 N CB 0.458 39.013 38.487 0.112 0.000 1.156 2028 N HN 0.546 nan 8.380 nan 0.000 0.489 2029 H N 0.852 119.923 119.070 0.001 0.000 2.539 2029 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 2029 H C 1.100 176.428 175.328 -0.000 0.000 0.980 2029 H CA 0.280 56.330 56.048 0.002 0.000 1.152 2029 H CB 0.282 30.039 29.762 -0.008 0.000 1.407 2029 H HN 0.563 nan 8.280 nan 0.000 0.564 2030 G N -0.047 108.804 108.800 0.085 0.000 2.580 2030 G HA2 0.089 4.049 3.960 -0.000 0.000 0.278 2030 G HA3 0.089 4.049 3.960 -0.000 0.000 0.278 2030 G C 0.297 175.215 174.900 0.029 0.000 1.212 2030 G CA -0.190 44.938 45.100 0.048 0.000 0.939 2030 G HN 0.387 nan 8.290 nan 0.000 0.513 2031 D N -1.554 118.860 120.400 0.023 0.000 2.349 2031 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 2031 D C 0.782 177.093 176.300 0.018 0.000 1.063 2031 D CA -0.063 53.947 54.000 0.016 0.000 0.847 2031 D CB 0.428 41.236 40.800 0.013 0.000 0.933 2031 D HN 0.229 nan 8.370 nan 0.000 0.513 2032 R N 0.690 121.204 120.500 0.023 0.000 2.744 2032 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 2032 R C -2.630 173.691 176.300 0.035 0.000 0.977 2032 R CA -1.881 54.234 56.100 0.025 0.000 0.906 2032 R CB 2.251 32.563 30.300 0.020 0.000 1.197 2032 R HN -0.037 nan 8.270 nan 0.000 0.463 2033 P HA 0.114 nan 4.420 nan 0.000 0.269 2033 P C -0.730 176.608 177.300 0.063 0.000 1.209 2033 P CA 0.273 63.410 63.100 0.060 0.000 0.776 2033 P CB 0.920 32.650 31.700 0.050 0.000 0.876 2034 I N 1.702 122.334 120.570 0.103 0.000 2.498 2034 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 2034 I C 0.056 176.276 176.117 0.172 0.000 1.032 2034 I CA -0.647 60.705 61.300 0.088 0.000 1.073 2034 I CB 2.431 40.448 38.000 0.029 0.000 1.251 2034 I HN 0.310 nan 8.210 nan 0.000 0.426 2035 Q N 4.996 124.862 119.800 0.110 0.000 2.321 2035 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 2035 Q C -1.829 174.227 176.000 0.093 0.000 1.032 2035 Q CA -0.638 55.245 55.803 0.134 0.000 0.784 2035 Q CB 2.654 31.440 28.738 0.080 0.000 1.264 2035 Q HN 0.508 nan 8.270 nan 0.000 0.448 2036 V N 2.694 122.706 119.914 0.164 0.000 2.459 2036 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 2036 V C 0.587 176.783 176.094 0.169 0.000 1.029 2036 V CA -0.604 61.768 62.300 0.121 0.000 0.874 2036 V CB 1.539 33.494 31.823 0.220 0.000 0.985 2036 V HN 0.876 nan 8.190 nan 0.000 0.438 2037 G N 1.908 110.816 108.800 0.180 0.000 2.507 2037 G HA2 0.369 4.329 3.960 -0.000 0.000 0.271 2037 G HA3 0.369 4.329 3.960 -0.000 0.000 0.271 2037 G C 1.152 176.227 174.900 0.292 0.000 1.189 2037 G CA 0.321 45.560 45.100 0.232 0.000 0.859 2037 G HN 0.959 nan 8.290 nan 0.000 0.542 2038 S N -0.020 115.845 115.700 0.275 0.000 2.387 2038 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 2038 S C 1.552 176.294 174.600 0.236 0.000 1.035 2038 S CA 1.860 60.212 58.200 0.253 0.000 1.014 2038 S CB -0.357 63.023 63.200 0.300 0.000 0.836 2038 S HN 0.632 nan 8.310 nan 0.000 0.466 2039 H N -1.044 118.203 119.070 0.294 0.000 2.594 2039 H HA 0.408 4.964 4.556 -0.000 0.000 0.279 2039 H C -0.335 175.309 175.328 0.527 0.000 1.042 2039 H CA -0.760 55.520 56.048 0.387 0.000 1.177 2039 H CB -0.256 29.697 29.762 0.318 0.000 1.524 2039 H HN 0.543 nan 8.280 nan 0.000 0.537 2040 Y N 1.635 122.204 120.300 0.449 0.000 2.411 2040 Y HA -0.008 4.542 4.550 -0.000 0.000 0.333 2040 Y C 0.773 176.837 175.900 0.273 0.000 1.186 2040 Y CA -0.225 58.147 58.100 0.453 0.000 1.381 2040 Y CB 0.294 38.962 38.460 0.348 0.000 1.273 2040 Y HN 0.286 nan 8.280 nan 0.000 0.546 2041 H N 7.416 126.131 119.070 -0.592 0.000 3.215 2041 H HA -0.076 4.480 4.556 -0.000 0.000 0.253 2041 H C 0.580 175.857 175.328 -0.086 0.000 1.102 2041 H CA -0.013 55.745 56.048 -0.483 0.000 1.482 2041 H CB 0.066 29.121 29.762 -1.178 0.000 1.542 2041 H HN 0.955 nan 8.280 nan 0.000 0.498 2042 F N 4.346 124.226 119.950 -0.118 0.000 2.184 2042 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 2042 F C 2.320 178.091 175.800 -0.049 0.000 1.076 2042 F CA 1.652 59.615 58.000 -0.062 0.000 1.295 2042 F CB -0.212 38.702 39.000 -0.144 0.000 1.026 2042 F HN 0.710 nan 8.300 nan 0.000 0.494 2043 A N -0.824 121.818 122.820 -0.297 0.000 2.121 2043 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 2043 A C 1.682 179.133 177.584 -0.221 0.000 1.154 2043 A CA 1.466 53.380 52.037 -0.206 0.000 0.679 2043 A CB -0.581 18.230 19.000 -0.315 0.000 0.795 2043 A HN 0.543 nan 8.150 nan 0.000 0.458 2044 E N 0.069 120.116 120.200 -0.256 0.000 2.569 2044 E HA 0.187 4.537 4.350 -0.000 0.000 0.205 2044 E C 0.247 176.984 176.600 0.228 0.000 1.006 2044 E CA -0.193 56.206 56.400 -0.001 0.000 0.985 2044 E CB 0.454 30.186 29.700 0.052 0.000 1.060 2044 E HN 0.553 nan 8.360 nan 0.000 0.460 2045 V N -0.877 119.100 119.914 0.106 0.000 3.546 2045 V HA 0.116 4.236 4.120 -0.000 0.000 0.296 2045 V C 0.720 176.775 176.094 -0.064 0.000 1.082 2045 V CA -1.100 61.170 62.300 -0.049 0.000 1.086 2045 V CB 0.514 32.089 31.823 -0.414 0.000 1.174 2045 V HN 0.097 nan 8.190 nan 0.000 0.464 2046 N N 1.858 120.484 118.700 -0.123 0.000 2.294 2046 N HA 0.025 4.765 4.740 -0.000 0.000 0.263 2046 N C -1.663 173.799 175.510 -0.079 0.000 1.281 2046 N CA -0.704 52.298 53.050 -0.079 0.000 0.846 2046 N CB 0.921 39.354 38.487 -0.090 0.000 1.061 2046 N HN 0.511 nan 8.380 nan 0.000 0.478 2047 P HA -0.110 nan 4.420 nan 0.000 0.222 2047 P C 0.573 177.821 177.300 -0.087 0.000 1.142 2047 P CA 1.174 64.223 63.100 -0.085 0.000 0.788 2047 P CB 0.150 31.814 31.700 -0.060 0.000 0.767 2048 A N -1.119 121.667 122.820 -0.056 0.000 2.066 2048 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 2048 A C 1.060 178.634 177.584 -0.017 0.000 1.157 2048 A CA 0.518 52.540 52.037 -0.025 0.000 0.670 2048 A CB -0.959 18.042 19.000 0.000 0.000 0.804 2048 A HN 0.142 nan 8.150 nan 0.000 0.453 2049 L N 0.979 122.169 121.223 -0.055 0.000 2.315 2049 L HA 0.167 4.507 4.340 -0.000 0.000 0.283 2049 L C 0.442 177.327 176.870 0.024 0.000 1.089 2049 L CA -0.146 54.678 54.840 -0.027 0.000 0.833 2049 L CB 0.717 42.707 42.059 -0.115 0.000 1.170 2049 L HN 0.195 nan 8.230 nan 0.000 0.442 2050 K N 5.833 126.266 120.400 0.055 0.000 2.234 2050 K HA 0.551 4.871 4.320 -0.000 0.000 0.277 2050 K C -1.058 175.628 176.600 0.144 0.000 1.038 2050 K CA -0.331 55.925 56.287 -0.052 0.000 0.888 2050 K CB 0.762 33.140 32.500 -0.203 0.000 1.091 2050 K HN 0.450 nan 8.250 nan 0.000 0.467 2051 F N -0.075 119.834 119.950 -0.069 0.000 2.858 2051 F HA 0.219 4.746 4.527 -0.000 0.000 0.319 2051 F C -1.239 174.541 175.800 -0.033 0.000 1.166 2051 F CA -1.417 56.569 58.000 -0.023 0.000 0.899 2051 F CB 0.558 39.579 39.000 0.034 0.000 1.332 2051 F HN 0.264 nan 8.300 nan 0.000 0.461 2052 D N 1.567 122.071 120.400 0.174 0.000 2.416 2052 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 2052 D C 1.036 177.374 176.300 0.063 0.000 1.250 2052 D CA 0.036 54.058 54.000 0.037 0.000 0.967 2052 D CB 0.607 41.449 40.800 0.071 0.000 1.059 2052 D HN 0.536 nan 8.370 nan 0.000 0.512 2053 R N 2.498 122.845 120.500 -0.256 0.000 2.120 2053 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 2053 R C 1.791 178.092 176.300 0.001 0.000 1.123 2053 R CA 0.687 56.671 56.100 -0.194 0.000 0.975 2053 R CB -0.099 29.981 30.300 -0.367 0.000 0.866 2053 R HN 0.578 nan 8.270 nan 0.000 0.446 2054 Q N 0.839 120.628 119.800 -0.018 0.000 2.124 2054 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 2054 Q C 2.109 178.138 176.000 0.049 0.000 0.977 2054 Q CA 1.765 57.577 55.803 0.015 0.000 0.850 2054 Q CB 0.102 28.838 28.738 -0.003 0.000 0.901 2054 Q HN 0.170 nan 8.270 nan 0.000 0.429 2055 Q N -0.349 119.474 119.800 0.039 0.000 2.172 2055 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 2055 Q C 1.406 177.374 176.000 -0.054 0.000 0.964 2055 Q CA 1.450 57.246 55.803 -0.011 0.000 0.855 2055 Q CB -0.183 28.528 28.738 -0.045 0.000 0.918 2055 Q HN 0.369 nan 8.270 nan 0.000 0.444 2056 A N -0.054 122.814 122.820 0.081 0.000 2.235 2056 A HA 0.469 4.789 4.320 -0.000 0.000 0.208 2056 A C 0.943 178.674 177.584 0.245 0.000 1.172 2056 A CA 0.439 52.556 52.037 0.133 0.000 0.786 2056 A CB -0.704 18.541 19.000 0.409 0.000 0.804 2056 A HN 0.427 nan 8.150 nan 0.000 0.479 2057 A N -0.398 122.570 122.820 0.246 0.000 2.522 2057 A HA 0.442 4.762 4.320 -0.000 0.000 0.256 2057 A C 1.559 179.378 177.584 0.392 0.000 1.086 2057 A CA 0.568 52.793 52.037 0.313 0.000 0.763 2057 A CB -0.865 18.261 19.000 0.210 0.000 1.024 2057 A HN 1.921 nan 8.150 nan 0.000 0.502 2058 G N 1.146 110.207 108.800 0.434 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 -0.112 174.596 174.900 -0.321 0.000 0.981 2058 G CA 0.712 45.875 45.100 0.105 0.000 0.665 2058 G HN 0.808 nan 8.290 nan 0.000 0.528 2059 Y N -0.071 120.077 120.300 -0.253 0.000 2.587 2059 Y HA 0.785 5.335 4.550 -0.000 0.000 0.337 2059 Y C 0.831 176.390 175.900 -0.570 0.000 1.065 2059 Y CA -0.654 57.183 58.100 -0.439 0.000 1.126 2059 Y CB 1.517 39.850 38.460 -0.213 0.000 1.279 2059 Y HN 0.460 nan 8.280 nan 0.000 0.489 2060 R N 0.318 120.606 120.500 -0.354 0.000 2.869 2060 R HA 0.671 5.011 4.340 -0.000 0.000 0.263 2060 R C -1.968 174.237 176.300 -0.158 0.000 1.066 2060 R CA -1.072 54.900 56.100 -0.214 0.000 0.960 2060 R CB 0.973 31.124 30.300 -0.249 0.000 1.221 2060 R HN 0.580 nan 8.270 nan 0.000 0.474 2061 L N 1.761 122.924 121.223 -0.100 0.000 2.410 2061 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 2061 L C 0.219 177.023 176.870 -0.110 0.000 1.152 2061 L CA -0.326 54.428 54.840 -0.144 0.000 0.855 2061 L CB 0.423 42.450 42.059 -0.054 0.000 1.129 2061 L HN 0.641 nan 8.230 nan 0.000 0.463 2062 N N 5.922 124.554 118.700 -0.112 0.000 3.124 2062 N HA 0.266 5.006 4.740 -0.000 0.000 0.284 2062 N C -0.814 174.667 175.510 -0.048 0.000 1.209 2062 N CA -0.167 52.839 53.050 -0.073 0.000 1.149 2062 N CB -0.282 38.167 38.487 -0.063 0.000 1.434 2062 N HN 0.481 nan 8.380 nan 0.000 0.529 2063 I N -2.413 118.141 120.570 -0.026 0.000 3.074 2063 I HA 0.695 4.865 4.170 -0.000 0.000 0.310 2063 I C -2.531 173.609 176.117 0.038 0.000 1.153 2063 I CA -2.880 58.422 61.300 0.002 0.000 0.993 2063 I CB 1.653 39.657 38.000 0.007 0.000 1.237 2063 I HN -0.084 nan 8.210 nan 0.000 0.443 2064 P HA 0.061 nan 4.420 nan 0.000 0.262 2064 P C -0.361 177.006 177.300 0.112 0.000 1.182 2064 P CA 0.104 63.244 63.100 0.068 0.000 0.761 2064 P CB 0.433 32.163 31.700 0.050 0.000 0.795 2065 A N 3.606 126.518 122.820 0.153 0.000 2.566 2065 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 2065 A C 1.633 179.298 177.584 0.136 0.000 1.056 2065 A CA 0.888 53.057 52.037 0.220 0.000 0.757 2065 A CB -1.243 17.873 19.000 0.194 0.000 0.979 2065 A HN 0.897 nan 8.150 nan 0.000 0.508 2066 G N 1.674 110.566 108.800 0.154 0.000 2.234 2066 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 2066 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 2066 G C 0.693 175.654 174.900 0.103 0.000 0.997 2066 G CA 0.974 46.138 45.100 0.105 0.000 0.623 2066 G HN 2.035 nan 8.290 nan 0.000 0.514 2067 T N -1.263 113.354 114.554 0.105 0.000 2.810 2067 T HA 0.878 5.228 4.350 -0.000 0.000 0.277 2067 T C 0.240 174.997 174.700 0.094 0.000 0.973 2067 T CA 0.715 62.863 62.100 0.080 0.000 0.949 2067 T CB 2.103 71.005 68.868 0.058 0.000 1.075 2067 T HN 1.947 nan 8.240 nan 0.000 0.537 2068 A N -0.081 122.781 122.820 0.069 0.000 2.594 2068 A HA 0.709 5.028 4.320 -0.000 0.000 0.291 2068 A C -1.127 176.480 177.584 0.038 0.000 1.105 2068 A CA -0.863 51.221 52.037 0.078 0.000 0.694 2068 A CB 1.644 20.695 19.000 0.084 0.000 1.291 2068 A HN 0.855 nan 8.150 nan 0.000 0.410 2069 V N 1.059 121.003 119.914 0.050 0.000 2.555 2069 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 2069 V C 0.182 176.244 176.094 -0.053 0.000 1.038 2069 V CA -0.589 61.678 62.300 -0.054 0.000 0.887 2069 V CB 1.611 33.389 31.823 -0.075 0.000 0.991 2069 V HN 0.916 nan 8.190 nan 0.000 0.434 2070 R N 3.219 123.607 120.500 -0.187 0.000 2.532 2070 R HA 0.652 4.992 4.340 -0.000 0.000 0.295 2070 R C -1.836 174.293 176.300 -0.284 0.000 0.968 2070 R CA -0.480 55.565 56.100 -0.091 0.000 0.916 2070 R CB 1.235 31.508 30.300 -0.046 0.000 1.124 2070 R HN 0.571 nan 8.270 nan 0.000 0.463 2071 F N 2.826 122.785 119.950 0.016 0.000 2.496 2071 F HA 0.300 4.827 4.527 -0.000 0.000 0.341 2071 F C 0.191 175.998 175.800 0.011 0.000 1.134 2071 F CA -0.870 57.141 58.000 0.018 0.000 0.968 2071 F CB 1.628 40.646 39.000 0.030 0.000 1.205 2071 F HN 0.302 nan 8.300 nan 0.000 0.436 2072 E N 3.193 123.474 120.200 0.135 0.000 2.371 2072 E HA 0.236 4.586 4.350 -0.000 0.000 0.257 2072 E C -2.421 174.233 176.600 0.090 0.000 1.134 2072 E CA -2.030 54.421 56.400 0.085 0.000 0.919 2072 E CB 0.369 30.092 29.700 0.039 0.000 1.025 2072 E HN 0.200 nan 8.360 nan 0.000 0.438 2073 P HA -0.014 nan 4.420 nan 0.000 0.261 2073 P C 0.608 177.917 177.300 0.017 0.000 1.183 2073 P CA 1.250 64.372 63.100 0.036 0.000 0.761 2073 P CB 0.266 31.978 31.700 0.020 0.000 0.785 2074 G N 1.932 110.729 108.800 -0.006 0.000 2.205 2074 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 2074 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 2074 G C 0.301 175.200 174.900 -0.002 0.000 0.980 2074 G CA -0.124 44.946 45.100 -0.049 0.000 0.632 2074 G HN 0.627 nan 8.290 nan 0.000 0.533 2075 Q N 0.606 120.444 119.800 0.064 0.000 2.313 2075 Q HA 0.494 4.834 4.340 -0.000 0.000 0.266 2075 Q C 0.149 176.249 176.000 0.167 0.000 0.989 2075 Q CA 0.094 55.959 55.803 0.103 0.000 0.890 2075 Q CB 0.369 29.180 28.738 0.122 0.000 1.200 2075 Q HN 0.402 nan 8.270 nan 0.000 0.396 2076 K N 3.483 123.957 120.400 0.123 0.000 2.270 2076 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 2076 K C -1.397 175.278 176.600 0.125 0.000 0.936 2076 K CA -0.721 55.653 56.287 0.144 0.000 0.809 2076 K CB 0.990 33.544 32.500 0.089 0.000 1.131 2076 K HN 0.775 nan 8.250 nan 0.000 0.427 2077 R N 1.046 121.645 120.500 0.166 0.000 2.664 2077 R HA 0.231 4.571 4.340 -0.000 0.000 0.266 2077 R C -1.686 174.673 176.300 0.099 0.000 1.046 2077 R CA -1.067 55.088 56.100 0.093 0.000 0.885 2077 R CB 1.016 31.323 30.300 0.013 0.000 1.254 2077 R HN 0.496 nan 8.270 nan 0.000 0.465 2078 E N 2.103 122.320 120.200 0.028 0.000 2.174 2078 E HA 0.402 4.752 4.350 -0.000 0.000 0.282 2078 E C -0.638 175.936 176.600 -0.043 0.000 0.992 2078 E CA -0.931 55.468 56.400 -0.002 0.000 0.803 2078 E CB 1.650 31.340 29.700 -0.017 0.000 1.090 2078 E HN 0.495 nan 8.360 nan 0.000 0.396 2079 V N 1.141 121.004 119.914 -0.086 0.000 2.815 2079 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 2079 V C -0.469 175.501 176.094 -0.206 0.000 1.064 2079 V CA -0.938 61.269 62.300 -0.155 0.000 0.952 2079 V CB 1.729 33.420 31.823 -0.220 0.000 1.020 2079 V HN 0.788 nan 8.190 nan 0.000 0.439 2080 E N 2.446 122.531 120.200 -0.191 0.000 2.166 2080 E HA 0.642 4.992 4.350 -0.000 0.000 0.275 2080 E C -1.314 175.158 176.600 -0.213 0.000 0.941 2080 E CA -0.723 55.572 56.400 -0.175 0.000 0.784 2080 E CB 1.592 31.226 29.700 -0.110 0.000 1.115 2080 E HN 0.793 nan 8.360 nan 0.000 0.399 2081 L N 3.537 124.628 121.223 -0.220 0.000 2.334 2081 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 2081 L C -0.555 176.343 176.870 0.047 0.000 1.018 2081 L CA -1.224 53.518 54.840 -0.165 0.000 0.811 2081 L CB 1.803 43.700 42.059 -0.271 0.000 1.271 2081 L HN 0.361 nan 8.230 nan 0.000 0.443 2082 V N 1.015 120.988 119.914 0.097 0.000 2.789 2082 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 2082 V C -0.170 175.850 176.094 -0.122 0.000 1.073 2082 V CA -0.499 61.839 62.300 0.063 0.000 0.921 2082 V CB 1.996 33.799 31.823 -0.033 0.000 1.009 2082 V HN 0.888 nan 8.190 nan 0.000 0.426 2083 A N 5.477 128.073 122.820 -0.373 0.000 2.425 2083 A HA 0.616 4.936 4.320 -0.000 0.000 0.249 2083 A C -0.278 177.130 177.584 -0.293 0.000 1.084 2083 A CA -0.096 51.508 52.037 -0.721 0.000 0.781 2083 A CB -0.044 18.524 19.000 -0.720 0.000 1.019 2083 A HN 0.682 nan 8.150 nan 0.000 0.490 2084 F N 0.454 120.256 119.950 -0.247 0.000 2.490 2084 F HA 0.400 4.927 4.527 -0.000 0.000 0.336 2084 F C 1.044 176.781 175.800 -0.106 0.000 1.178 2084 F CA 0.691 58.617 58.000 -0.124 0.000 1.301 2084 F CB 0.586 39.528 39.000 -0.097 0.000 1.175 2084 F HN 0.779 nan 8.300 nan 0.000 0.593 2085 A N 0.644 123.562 122.820 0.163 0.000 3.837 2085 A HA 0.832 5.152 4.320 -0.000 0.000 0.167 2085 A C 0.802 178.388 177.584 0.003 0.000 0.997 2085 A CA -0.113 51.956 52.037 0.053 0.000 0.865 2085 A CB -0.168 18.853 19.000 0.034 0.000 1.484 2085 A HN 1.452 nan 8.150 nan 0.000 0.688 2086 G N -0.985 107.785 108.800 -0.049 0.000 2.583 2086 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 2086 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 2086 G C 0.628 175.456 174.900 -0.119 0.000 1.203 2086 G CA 0.799 45.800 45.100 -0.164 0.000 0.987 2086 G HN 1.089 nan 8.290 nan 0.000 0.554 2087 H N 1.779 120.852 119.070 0.005 0.000 2.548 2087 H HA 0.140 4.696 4.556 -0.000 0.000 0.268 2087 H C 1.721 177.056 175.328 0.012 0.000 0.975 2087 H CA 1.052 57.108 56.048 0.013 0.000 1.195 2087 H CB 0.083 29.861 29.762 0.025 0.000 1.397 2087 H HN 0.600 nan 8.280 nan 0.000 0.572 2088 R N -0.272 120.281 120.500 0.088 0.000 3.336 2088 R HA -0.126 4.214 4.340 -0.000 0.000 0.260 2088 R C -0.505 175.819 176.300 0.040 0.000 1.032 2088 R CA 0.457 56.591 56.100 0.056 0.000 0.693 2088 R CB -1.688 28.649 30.300 0.062 0.000 1.134 2088 R HN 0.305 nan 8.270 nan 0.000 0.433 2089 A N 0.418 123.269 122.820 0.051 0.000 2.287 2089 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 2089 A C 0.086 177.652 177.584 -0.029 0.000 1.220 2089 A CA -0.512 51.552 52.037 0.045 0.000 0.835 2089 A CB 1.379 20.537 19.000 0.263 0.000 1.180 2089 A HN 0.069 nan 8.150 nan 0.000 0.500 2090 V N 3.151 122.934 119.914 -0.218 0.000 2.370 2090 V HA 0.520 4.640 4.120 -0.000 0.000 0.279 2090 V C -0.920 174.991 176.094 -0.305 0.000 1.029 2090 V CA -0.021 62.166 62.300 -0.189 0.000 0.870 2090 V CB 0.245 31.884 31.823 -0.305 0.000 0.984 2090 V HN 0.713 nan 8.190 nan 0.000 0.451 2091 F N 2.761 122.755 119.950 0.073 0.000 2.556 2091 F HA 0.853 5.379 4.527 -0.000 0.000 0.314 2091 F C 0.757 176.506 175.800 -0.086 0.000 1.106 2091 F CA 0.541 58.550 58.000 0.015 0.000 0.911 2091 F CB 2.240 41.217 39.000 -0.039 0.000 1.190 2091 F HN 0.843 nan 8.300 nan 0.000 0.448 2092 G N 1.970 110.825 108.800 0.092 0.000 2.464 2092 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 2092 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 2092 G C -0.064 174.811 174.900 -0.041 0.000 1.186 2092 G CA -0.200 44.813 45.100 -0.145 0.000 1.010 2092 G HN 0.904 nan 8.290 nan 0.000 0.585 2093 F N -1.268 118.691 119.950 0.015 0.000 2.192 2093 F HA -0.288 4.239 4.527 -0.000 0.000 0.317 2093 F C 2.212 178.063 175.800 0.085 0.000 1.454 2093 F CA 2.064 60.065 58.000 0.002 0.000 0.932 2093 F CB -0.963 37.965 39.000 -0.120 0.000 4.108 2093 F HN 0.553 nan 8.300 nan 0.000 0.138 2094 R N 1.603 122.299 120.500 0.328 0.000 2.334 2094 R HA 0.348 4.688 4.340 -0.000 0.000 0.220 2094 R C 1.132 177.518 176.300 0.143 0.000 0.917 2094 R CA 0.626 56.845 56.100 0.197 0.000 1.073 2094 R CB -0.031 30.370 30.300 0.168 0.000 1.056 2094 R HN 0.903 nan 8.270 nan 0.000 0.506 2095 G N 1.630 110.526 108.800 0.159 0.000 2.198 2095 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 2095 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 2095 G C 0.439 175.389 174.900 0.083 0.000 1.025 2095 G CA 0.463 45.628 45.100 0.108 0.000 0.769 2095 G HN 0.468 nan 8.290 nan 0.000 0.507 2096 E N -1.200 119.062 120.200 0.102 0.000 2.318 2096 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 2096 E C 2.262 178.889 176.600 0.045 0.000 0.998 2096 E CA 0.935 57.377 56.400 0.070 0.000 0.859 2096 E CB 0.274 30.020 29.700 0.077 0.000 0.812 2096 E HN 0.496 nan 8.360 nan 0.000 0.492 2097 V N -0.055 119.879 119.914 0.033 0.000 2.868 2097 V HA -0.035 4.085 4.120 -0.000 0.000 0.227 2097 V C 0.732 176.729 176.094 -0.161 0.000 1.136 2097 V CA 0.159 62.427 62.300 -0.053 0.000 1.206 2097 V CB 0.039 31.811 31.823 -0.085 0.000 0.997 2097 V HN 0.263 nan 8.190 nan 0.000 0.505 2098 M N 0.257 119.689 119.600 -0.279 0.000 2.360 2098 M HA -0.134 4.346 4.480 -0.000 0.000 0.202 2098 M C 0.176 175.981 176.300 -0.825 0.000 0.390 2098 M CA 1.210 56.217 55.300 -0.488 0.000 0.470 2098 M CB -2.516 30.026 32.600 -0.097 0.000 1.637 2098 M HN 0.811 nan 8.290 nan 0.000 0.885 2099 G N -0.821 107.346 108.800 -1.054 0.000 2.320 2099 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 2099 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 2099 G C -3.335 171.335 174.900 -0.384 0.000 1.306 2099 G CA -0.780 43.924 45.100 -0.660 0.000 0.836 2099 G HN 0.079 nan 8.290 nan 0.000 0.517 2100 P HA 0.535 nan 4.420 nan 0.000 0.269 2100 P C -0.300 176.964 177.300 -0.059 0.000 1.209 2100 P CA 0.431 63.496 63.100 -0.058 0.000 0.776 2100 P CB 1.495 33.192 31.700 -0.004 0.000 0.876 2101 L N 0.000 121.206 121.223 -0.028 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 2101 L CB 0.000 42.059 42.059 0.000 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502