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 1ejr_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 -0.018 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 6.590 127.149 120.570 -0.019 0.000 2.447 2002 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 2002 I C -2.163 173.944 176.117 -0.017 0.000 1.023 2002 I CA -1.747 59.539 61.300 -0.023 0.000 1.083 2002 I CB 2.551 40.531 38.000 -0.034 0.000 1.245 2002 I HN 0.422 nan 8.210 nan 0.000 0.434 2003 P HA 0.044 nan 4.420 nan 0.000 0.261 2003 P C 0.786 178.081 177.300 -0.009 0.000 1.183 2003 P CA 0.635 63.731 63.100 -0.007 0.000 0.761 2003 P CB 0.472 32.167 31.700 -0.009 0.000 0.785 2004 G N 1.917 110.725 108.800 0.014 0.000 2.203 2004 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 2004 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 2004 G C 0.180 175.098 174.900 0.029 0.000 1.012 2004 G CA 0.331 45.451 45.100 0.034 0.000 0.749 2004 G HN 0.715 nan 8.290 nan 0.000 0.512 2005 E N -0.346 119.867 120.200 0.021 0.000 2.404 2005 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 2005 E C -0.104 176.612 176.600 0.193 0.000 1.074 2005 E CA -0.651 55.755 56.400 0.010 0.000 0.917 2005 E CB 0.756 30.453 29.700 -0.005 0.000 0.965 2005 E HN 0.479 nan 8.360 nan 0.000 0.433 2006 Y N -0.092 120.224 120.300 0.027 0.000 2.403 2006 Y HA 0.211 4.761 4.550 -0.000 0.000 0.323 2006 Y C 0.202 176.163 175.900 0.101 0.000 1.226 2006 Y CA -0.947 57.187 58.100 0.057 0.000 1.235 2006 Y CB 1.536 40.025 38.460 0.048 0.000 1.248 2006 Y HN 0.666 nan 8.280 nan 0.000 0.489 2007 H N 1.482 120.646 119.070 0.156 0.000 2.448 2007 H HA 0.340 4.896 4.556 -0.000 0.000 0.237 2007 H C -1.570 173.784 175.328 0.043 0.000 1.391 2007 H CA -0.600 55.496 56.048 0.080 0.000 1.477 2007 H CB 0.386 30.177 29.762 0.048 0.000 1.520 2007 H HN 0.353 nan 8.280 nan 0.000 0.502 2008 V N 4.761 124.800 119.914 0.208 0.000 2.508 2008 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 2008 V C 0.359 176.480 176.094 0.045 0.000 1.041 2008 V CA -0.202 62.145 62.300 0.078 0.000 1.016 2008 V CB 0.567 32.450 31.823 0.100 0.000 0.984 2008 V HN 0.643 nan 8.190 nan 0.000 0.478 2009 K N 7.374 127.753 120.400 -0.034 0.000 2.298 2009 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 2009 K C -2.146 174.450 176.600 -0.006 0.000 1.032 2009 K CA -1.183 55.076 56.287 -0.047 0.000 0.958 2009 K CB 0.422 32.873 32.500 -0.082 0.000 0.978 2009 K HN 0.502 nan 8.250 nan 0.000 0.472 2010 P HA 0.206 nan 4.420 nan 0.000 0.268 2010 P C 0.145 177.448 177.300 0.005 0.000 1.208 2010 P CA 0.101 63.211 63.100 0.015 0.000 0.777 2010 P CB 0.813 32.525 31.700 0.020 0.000 0.875 2011 G N 0.641 109.446 108.800 0.008 0.000 2.302 2011 G HA2 0.131 4.091 3.960 -0.000 0.000 0.276 2011 G HA3 0.131 4.091 3.960 -0.000 0.000 0.276 2011 G C -1.944 172.959 174.900 0.005 0.000 1.316 2011 G CA -0.732 44.370 45.100 0.003 0.000 0.988 2011 G HN 0.625 nan 8.290 nan 0.000 0.479 2012 Q N -1.075 118.727 119.800 0.003 0.000 2.495 2012 Q HA 0.683 5.023 4.340 -0.000 0.000 0.287 2012 Q C -1.051 174.951 176.000 0.002 0.000 1.078 2012 Q CA -1.053 54.753 55.803 0.004 0.000 0.793 2012 Q CB 2.678 31.418 28.738 0.004 0.000 1.459 2012 Q HN 0.483 nan 8.270 nan 0.000 0.422 2013 I N 1.170 121.743 120.570 0.005 0.000 2.433 2013 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 2013 I C -0.446 175.674 176.117 0.006 0.000 1.001 2013 I CA -0.595 60.708 61.300 0.005 0.000 1.119 2013 I CB 1.386 39.391 38.000 0.007 0.000 1.289 2013 I HN 0.664 nan 8.210 nan 0.000 0.438 2014 A N 7.868 130.691 122.820 0.005 0.000 2.289 2014 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 2014 A C -0.275 177.314 177.584 0.009 0.000 1.208 2014 A CA -0.406 51.634 52.037 0.005 0.000 0.845 2014 A CB 0.373 19.375 19.000 0.003 0.000 1.125 2014 A HN 0.692 nan 8.150 nan 0.000 0.517 2015 L N 1.916 123.145 121.223 0.010 0.000 2.343 2015 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 2015 L C 0.313 177.191 176.870 0.013 0.000 1.056 2015 L CA -0.683 54.167 54.840 0.017 0.000 0.804 2015 L CB 0.758 42.830 42.059 0.021 0.000 1.203 2015 L HN 0.953 nan 8.230 nan 0.000 0.440 2016 N N -0.264 118.448 118.700 0.020 0.000 2.714 2016 N HA -0.185 4.554 4.740 -0.000 0.000 0.252 2016 N C -0.198 175.317 175.510 0.010 0.000 1.014 2016 N CA 0.710 53.770 53.050 0.016 0.000 0.735 2016 N CB -1.119 37.373 38.487 0.007 0.000 0.924 2016 N HN 0.865 nan 8.380 nan 0.000 0.540 2017 T N -2.812 111.748 114.554 0.010 0.000 2.930 2017 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 2017 T C 1.496 176.200 174.700 0.007 0.000 1.045 2017 T CA 0.070 62.174 62.100 0.007 0.000 1.134 2017 T CB 1.654 70.526 68.868 0.006 0.000 0.961 2017 T HN 0.855 nan 8.240 nan 0.000 0.545 2018 G N 2.168 110.971 108.800 0.006 0.000 2.147 2018 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 2018 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 2018 G C 0.102 175.005 174.900 0.005 0.000 1.005 2018 G CA -0.167 44.937 45.100 0.006 0.000 0.713 2018 G HN 0.905 nan 8.290 nan 0.000 0.515 2019 R N -0.187 120.316 120.500 0.005 0.000 2.637 2019 R HA 0.728 5.068 4.340 -0.000 0.000 0.291 2019 R C 0.415 176.723 176.300 0.013 0.000 0.963 2019 R CA -0.158 55.942 56.100 0.001 0.000 0.901 2019 R CB 1.618 31.914 30.300 -0.007 0.000 1.160 2019 R HN 0.633 nan 8.270 nan 0.000 0.457 2020 A N 1.754 124.583 122.820 0.015 0.000 2.511 2020 A HA 0.330 4.650 4.320 -0.000 0.000 0.242 2020 A C 0.424 178.095 177.584 0.145 0.000 1.069 2020 A CA 0.168 52.246 52.037 0.068 0.000 0.763 2020 A CB 0.020 19.067 19.000 0.078 0.000 1.001 2020 A HN 0.784 nan 8.150 nan 0.000 0.498 2021 T N -1.587 113.053 114.554 0.143 0.000 2.907 2021 T HA 0.718 5.068 4.350 -0.000 0.000 0.290 2021 T C -0.369 174.353 174.700 0.037 0.000 1.066 2021 T CA -0.208 61.970 62.100 0.130 0.000 1.012 2021 T CB 1.010 69.897 68.868 0.033 0.000 1.184 2021 T HN 2.075 nan 8.240 nan 0.000 0.522 2022 C N 0.215 119.456 119.300 -0.099 0.000 3.241 2022 C HA 0.790 5.250 4.460 -0.000 0.000 0.348 2022 C C -1.078 173.786 174.990 -0.209 0.000 1.180 2022 C CA -1.099 57.805 59.018 -0.191 0.000 1.273 2022 C CB 0.814 28.348 27.740 -0.344 0.000 1.620 2022 C HN 1.198 nan 8.230 nan 0.000 0.510 2023 R N 1.761 122.168 120.500 -0.154 0.000 2.532 2023 R HA 0.834 5.174 4.340 -0.000 0.000 0.295 2023 R C -0.526 175.696 176.300 -0.129 0.000 0.968 2023 R CA -0.558 55.457 56.100 -0.142 0.000 0.916 2023 R CB 2.008 32.252 30.300 -0.092 0.000 1.124 2023 R HN 1.150 nan 8.270 nan 0.000 0.463 2024 V N -1.002 118.831 119.914 -0.135 0.000 2.841 2024 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 2024 V C -0.348 175.729 176.094 -0.028 0.000 1.090 2024 V CA -1.031 61.227 62.300 -0.070 0.000 0.930 2024 V CB 2.061 33.849 31.823 -0.058 0.000 1.014 2024 V HN 0.411 nan 8.190 nan 0.000 0.425 2025 V N 4.542 124.477 119.914 0.035 0.000 2.461 2025 V HA 0.515 4.635 4.120 -0.000 0.000 0.275 2025 V C 0.157 176.326 176.094 0.125 0.000 1.047 2025 V CA -0.139 62.202 62.300 0.068 0.000 0.955 2025 V CB 1.246 33.108 31.823 0.066 0.000 0.988 2025 V HN 0.787 nan 8.190 nan 0.000 0.471 2026 V N 4.553 124.553 119.914 0.143 0.000 2.628 2026 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 2026 V C -0.267 175.931 176.094 0.174 0.000 1.045 2026 V CA -0.682 61.707 62.300 0.148 0.000 0.905 2026 V CB 1.926 33.764 31.823 0.025 0.000 0.997 2026 V HN 0.955 nan 8.190 nan 0.000 0.436 2027 E N 2.981 123.276 120.200 0.159 0.000 2.246 2027 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 2027 E C -0.987 175.721 176.600 0.180 0.000 0.880 2027 E CA -0.733 55.779 56.400 0.186 0.000 0.762 2027 E CB 1.401 31.242 29.700 0.234 0.000 1.180 2027 E HN 0.677 nan 8.360 nan 0.000 0.416 2028 N N 2.848 121.620 118.700 0.120 0.000 2.402 2028 N HA 0.059 4.799 4.740 -0.000 0.000 0.252 2028 N C -0.457 175.102 175.510 0.083 0.000 1.118 2028 N CA 0.259 53.359 53.050 0.082 0.000 0.945 2028 N CB 0.466 39.012 38.487 0.099 0.000 1.147 2028 N HN 0.542 nan 8.380 nan 0.000 0.495 2029 H N 0.832 119.901 119.070 -0.003 0.000 2.539 2029 H HA 0.311 4.867 4.556 -0.000 0.000 0.269 2029 H C 1.076 176.403 175.328 -0.001 0.000 0.980 2029 H CA 0.227 56.276 56.048 0.001 0.000 1.152 2029 H CB 0.294 30.051 29.762 -0.008 0.000 1.407 2029 H HN 0.560 nan 8.280 nan 0.000 0.564 2030 G N -0.055 108.797 108.800 0.086 0.000 2.562 2030 G HA2 0.089 4.049 3.960 -0.000 0.000 0.275 2030 G HA3 0.089 4.049 3.960 -0.000 0.000 0.275 2030 G C 0.317 175.235 174.900 0.030 0.000 1.196 2030 G CA -0.223 44.907 45.100 0.049 0.000 0.908 2030 G HN 0.385 nan 8.290 nan 0.000 0.524 2031 D N -1.472 118.942 120.400 0.023 0.000 2.349 2031 D HA 0.071 4.711 4.640 -0.000 0.000 0.214 2031 D C 0.793 177.104 176.300 0.018 0.000 1.063 2031 D CA -0.043 53.967 54.000 0.017 0.000 0.847 2031 D CB 0.447 41.255 40.800 0.013 0.000 0.933 2031 D HN 0.224 nan 8.370 nan 0.000 0.513 2032 R N 0.758 121.272 120.500 0.023 0.000 2.750 2032 R HA 0.467 4.807 4.340 -0.000 0.000 0.281 2032 R C -2.600 173.721 176.300 0.035 0.000 0.972 2032 R CA -1.893 54.222 56.100 0.024 0.000 0.912 2032 R CB 2.237 32.549 30.300 0.020 0.000 1.187 2032 R HN -0.032 nan 8.270 nan 0.000 0.464 2033 P HA 0.107 nan 4.420 nan 0.000 0.269 2033 P C -0.727 176.611 177.300 0.064 0.000 1.209 2033 P CA 0.280 63.416 63.100 0.060 0.000 0.776 2033 P CB 0.941 32.670 31.700 0.048 0.000 0.876 2034 I N 1.451 122.085 120.570 0.106 0.000 2.533 2034 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 2034 I C 0.001 176.225 176.117 0.179 0.000 1.056 2034 I CA -0.651 60.706 61.300 0.097 0.000 1.057 2034 I CB 2.507 40.534 38.000 0.044 0.000 1.240 2034 I HN 0.309 nan 8.210 nan 0.000 0.423 2035 Q N 4.779 124.647 119.800 0.113 0.000 2.321 2035 Q HA 0.651 4.991 4.340 -0.000 0.000 0.270 2035 Q C -1.817 174.241 176.000 0.095 0.000 1.032 2035 Q CA -0.648 55.232 55.803 0.129 0.000 0.784 2035 Q CB 2.701 31.482 28.738 0.072 0.000 1.264 2035 Q HN 0.502 nan 8.270 nan 0.000 0.448 2036 V N 2.599 122.612 119.914 0.164 0.000 2.459 2036 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 2036 V C 0.535 176.732 176.094 0.171 0.000 1.029 2036 V CA -0.661 61.717 62.300 0.130 0.000 0.874 2036 V CB 1.556 33.520 31.823 0.235 0.000 0.985 2036 V HN 0.874 nan 8.190 nan 0.000 0.438 2037 G N 1.913 110.823 108.800 0.183 0.000 2.507 2037 G HA2 0.375 4.335 3.960 -0.000 0.000 0.271 2037 G HA3 0.375 4.335 3.960 -0.000 0.000 0.271 2037 G C 1.157 176.231 174.900 0.289 0.000 1.189 2037 G CA 0.323 45.561 45.100 0.230 0.000 0.859 2037 G HN 0.973 nan 8.290 nan 0.000 0.542 2038 S N 0.151 116.012 115.700 0.268 0.000 2.387 2038 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 2038 S C 1.545 176.280 174.600 0.226 0.000 1.035 2038 S CA 1.928 60.275 58.200 0.244 0.000 1.014 2038 S CB -0.373 63.000 63.200 0.287 0.000 0.836 2038 S HN 0.639 nan 8.310 nan 0.000 0.466 2039 H N -1.023 118.222 119.070 0.291 0.000 2.542 2039 H HA 0.409 4.965 4.556 -0.000 0.000 0.283 2039 H C -0.340 175.304 175.328 0.525 0.000 1.059 2039 H CA -0.750 55.529 56.048 0.386 0.000 1.162 2039 H CB -0.264 29.694 29.762 0.327 0.000 1.539 2039 H HN 0.548 nan 8.280 nan 0.000 0.543 2040 Y N 1.603 122.169 120.300 0.445 0.000 2.411 2040 Y HA 0.002 4.552 4.550 -0.000 0.000 0.333 2040 Y C 0.759 176.811 175.900 0.253 0.000 1.186 2040 Y CA -0.275 58.095 58.100 0.450 0.000 1.381 2040 Y CB 0.294 38.963 38.460 0.348 0.000 1.273 2040 Y HN 0.287 nan 8.280 nan 0.000 0.546 2041 H N 7.435 126.133 119.070 -0.621 0.000 3.215 2041 H HA -0.077 4.479 4.556 -0.000 0.000 0.253 2041 H C 0.588 175.846 175.328 -0.117 0.000 1.102 2041 H CA -0.005 55.726 56.048 -0.527 0.000 1.482 2041 H CB 0.064 29.106 29.762 -1.201 0.000 1.542 2041 H HN 0.958 nan 8.280 nan 0.000 0.498 2042 F N 4.359 124.229 119.950 -0.133 0.000 2.147 2042 F HA -0.281 4.245 4.527 -0.000 0.000 0.301 2042 F C 2.325 178.099 175.800 -0.044 0.000 1.084 2042 F CA 1.677 59.639 58.000 -0.063 0.000 1.268 2042 F CB -0.228 38.692 39.000 -0.134 0.000 1.009 2042 F HN 0.712 nan 8.300 nan 0.000 0.486 2043 A N -0.810 121.845 122.820 -0.275 0.000 2.121 2043 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 2043 A C 1.672 179.128 177.584 -0.215 0.000 1.154 2043 A CA 1.498 53.417 52.037 -0.196 0.000 0.679 2043 A CB -0.585 18.226 19.000 -0.315 0.000 0.795 2043 A HN 0.550 nan 8.150 nan 0.000 0.458 2044 E N 0.072 120.124 120.200 -0.247 0.000 2.569 2044 E HA 0.188 4.538 4.350 -0.000 0.000 0.205 2044 E C 0.217 176.960 176.600 0.238 0.000 1.006 2044 E CA -0.191 56.214 56.400 0.007 0.000 0.985 2044 E CB 0.452 30.187 29.700 0.058 0.000 1.060 2044 E HN 0.549 nan 8.360 nan 0.000 0.460 2045 V N -0.807 119.170 119.914 0.105 0.000 3.546 2045 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 2045 V C 0.712 176.767 176.094 -0.065 0.000 1.082 2045 V CA -1.114 61.151 62.300 -0.060 0.000 1.086 2045 V CB 0.511 32.079 31.823 -0.426 0.000 1.174 2045 V HN 0.097 nan 8.190 nan 0.000 0.464 2046 N N 1.961 120.586 118.700 -0.125 0.000 2.301 2046 N HA 0.022 4.762 4.740 -0.000 0.000 0.267 2046 N C -1.642 173.824 175.510 -0.073 0.000 1.304 2046 N CA -0.735 52.268 53.050 -0.078 0.000 0.851 2046 N CB 0.884 39.317 38.487 -0.091 0.000 1.070 2046 N HN 0.508 nan 8.380 nan 0.000 0.483 2047 P HA -0.117 nan 4.420 nan 0.000 0.220 2047 P C 0.604 177.859 177.300 -0.076 0.000 1.144 2047 P CA 1.259 64.314 63.100 -0.075 0.000 0.800 2047 P CB 0.124 31.791 31.700 -0.055 0.000 0.772 2048 A N -1.111 121.679 122.820 -0.049 0.000 2.121 2048 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 2048 A C 1.062 178.638 177.584 -0.012 0.000 1.154 2048 A CA 0.584 52.609 52.037 -0.020 0.000 0.679 2048 A CB -1.010 17.991 19.000 0.002 0.000 0.795 2048 A HN 0.150 nan 8.150 nan 0.000 0.458 2049 L N 0.942 122.136 121.223 -0.049 0.000 2.315 2049 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 2049 L C 0.446 177.354 176.870 0.063 0.000 1.089 2049 L CA -0.180 54.645 54.840 -0.024 0.000 0.833 2049 L CB 0.739 42.716 42.059 -0.137 0.000 1.170 2049 L HN 0.202 nan 8.230 nan 0.000 0.442 2050 K N 5.791 126.236 120.400 0.076 0.000 2.227 2050 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 2050 K C -1.026 175.683 176.600 0.181 0.000 1.041 2050 K CA -0.312 55.961 56.287 -0.023 0.000 0.905 2050 K CB 0.780 33.171 32.500 -0.181 0.000 1.068 2050 K HN 0.455 nan 8.250 nan 0.000 0.470 2051 F N -0.090 119.816 119.950 -0.073 0.000 2.900 2051 F HA 0.178 4.705 4.527 -0.000 0.000 0.321 2051 F C -1.274 174.505 175.800 -0.035 0.000 1.160 2051 F CA -1.403 56.581 58.000 -0.027 0.000 0.890 2051 F CB 0.520 39.537 39.000 0.028 0.000 1.334 2051 F HN 0.292 nan 8.300 nan 0.000 0.459 2052 D N 1.779 122.255 120.400 0.127 0.000 2.441 2052 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 2052 D C 1.126 177.417 176.300 -0.015 0.000 1.257 2052 D CA 0.093 54.092 54.000 -0.002 0.000 1.027 2052 D CB 0.537 41.370 40.800 0.056 0.000 1.084 2052 D HN 0.517 nan 8.370 nan 0.000 0.514 2053 R N 2.346 122.633 120.500 -0.355 0.000 2.127 2053 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 2053 R C 1.803 178.078 176.300 -0.041 0.000 1.134 2053 R CA 0.794 56.715 56.100 -0.298 0.000 0.975 2053 R CB -0.204 29.843 30.300 -0.421 0.000 0.865 2053 R HN 0.589 nan 8.270 nan 0.000 0.447 2054 Q N 0.766 120.539 119.800 -0.045 0.000 2.084 2054 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 2054 Q C 2.105 178.130 176.000 0.041 0.000 0.978 2054 Q CA 1.851 57.654 55.803 0.001 0.000 0.844 2054 Q CB 0.077 28.806 28.738 -0.014 0.000 0.898 2054 Q HN 0.192 nan 8.270 nan 0.000 0.426 2055 Q N -0.289 119.531 119.800 0.033 0.000 2.172 2055 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 2055 Q C 1.383 177.359 176.000 -0.040 0.000 0.964 2055 Q CA 1.486 57.284 55.803 -0.007 0.000 0.855 2055 Q CB -0.212 28.502 28.738 -0.040 0.000 0.918 2055 Q HN 0.374 nan 8.270 nan 0.000 0.444 2056 A N -0.065 122.809 122.820 0.091 0.000 2.238 2056 A HA 0.478 4.798 4.320 -0.000 0.000 0.208 2056 A C 0.898 178.638 177.584 0.260 0.000 1.177 2056 A CA 0.420 52.547 52.037 0.149 0.000 0.804 2056 A CB -0.705 18.551 19.000 0.428 0.000 0.823 2056 A HN 0.428 nan 8.150 nan 0.000 0.482 2057 A N -0.299 122.674 122.820 0.254 0.000 2.515 2057 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 2057 A C 1.534 179.351 177.584 0.388 0.000 1.096 2057 A CA 0.563 52.786 52.037 0.309 0.000 0.769 2057 A CB -0.931 18.192 19.000 0.204 0.000 1.040 2057 A HN 1.908 nan 8.150 nan 0.000 0.505 2058 G N 1.228 110.292 108.800 0.441 0.000 2.141 2058 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 2058 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 2058 G C -0.117 174.620 174.900 -0.272 0.000 0.982 2058 G CA 0.610 45.787 45.100 0.128 0.000 0.662 2058 G HN 0.783 nan 8.290 nan 0.000 0.527 2059 Y N -0.021 120.154 120.300 -0.209 0.000 2.567 2059 Y HA 0.796 5.346 4.550 -0.000 0.000 0.333 2059 Y C 0.863 176.418 175.900 -0.574 0.000 1.106 2059 Y CA -0.610 57.246 58.100 -0.406 0.000 1.157 2059 Y CB 1.481 39.825 38.460 -0.193 0.000 1.277 2059 Y HN 0.466 nan 8.280 nan 0.000 0.490 2060 R N 0.144 120.429 120.500 -0.357 0.000 2.831 2060 R HA 0.670 5.010 4.340 -0.000 0.000 0.266 2060 R C -2.010 174.193 176.300 -0.162 0.000 1.051 2060 R CA -1.080 54.877 56.100 -0.239 0.000 0.943 2060 R CB 0.960 31.075 30.300 -0.307 0.000 1.228 2060 R HN 0.565 nan 8.270 nan 0.000 0.467 2061 L N 1.678 122.839 121.223 -0.103 0.000 2.410 2061 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 2061 L C 0.273 177.075 176.870 -0.113 0.000 1.152 2061 L CA -0.326 54.426 54.840 -0.146 0.000 0.855 2061 L CB 0.444 42.468 42.059 -0.058 0.000 1.129 2061 L HN 0.642 nan 8.230 nan 0.000 0.463 2062 N N 5.695 124.327 118.700 -0.114 0.000 3.245 2062 N HA 0.249 4.989 4.740 -0.000 0.000 0.296 2062 N C -0.787 174.693 175.510 -0.050 0.000 1.254 2062 N CA -0.171 52.834 53.050 -0.074 0.000 1.190 2062 N CB -0.302 38.147 38.487 -0.063 0.000 1.460 2062 N HN 0.478 nan 8.380 nan 0.000 0.538 2063 I N -2.660 117.893 120.570 -0.030 0.000 3.042 2063 I HA 0.710 4.880 4.170 -0.000 0.000 0.310 2063 I C -2.485 173.652 176.117 0.033 0.000 1.117 2063 I CA -2.892 58.406 61.300 -0.002 0.000 1.003 2063 I CB 1.555 39.556 38.000 0.002 0.000 1.228 2063 I HN -0.101 nan 8.210 nan 0.000 0.443 2064 P HA 0.071 nan 4.420 nan 0.000 0.264 2064 P C -0.417 176.949 177.300 0.111 0.000 1.183 2064 P CA 0.070 63.209 63.100 0.065 0.000 0.763 2064 P CB 0.464 32.193 31.700 0.048 0.000 0.807 2065 A N 3.479 126.390 122.820 0.151 0.000 2.566 2065 A HA 0.384 4.704 4.320 -0.000 0.000 0.245 2065 A C 1.617 179.282 177.584 0.135 0.000 1.056 2065 A CA 0.883 53.050 52.037 0.216 0.000 0.757 2065 A CB -1.270 17.845 19.000 0.192 0.000 0.979 2065 A HN 0.894 nan 8.150 nan 0.000 0.508 2066 G N 1.687 110.578 108.800 0.152 0.000 2.234 2066 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 2066 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 2066 G C 0.671 175.631 174.900 0.101 0.000 0.997 2066 G CA 1.003 46.165 45.100 0.104 0.000 0.623 2066 G HN 2.044 nan 8.290 nan 0.000 0.514 2067 T N -1.371 113.245 114.554 0.103 0.000 2.810 2067 T HA 0.900 5.250 4.350 -0.000 0.000 0.277 2067 T C 0.205 174.959 174.700 0.090 0.000 0.973 2067 T CA 0.667 62.814 62.100 0.077 0.000 0.949 2067 T CB 2.167 71.068 68.868 0.054 0.000 1.075 2067 T HN 1.937 nan 8.240 nan 0.000 0.537 2068 A N -0.020 122.838 122.820 0.063 0.000 2.594 2068 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 2068 A C -1.144 176.455 177.584 0.025 0.000 1.105 2068 A CA -0.861 51.217 52.037 0.070 0.000 0.694 2068 A CB 1.620 20.666 19.000 0.077 0.000 1.291 2068 A HN 0.861 nan 8.150 nan 0.000 0.410 2069 V N 1.048 120.980 119.914 0.030 0.000 2.495 2069 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 2069 V C 0.205 176.236 176.094 -0.106 0.000 1.031 2069 V CA -0.587 61.659 62.300 -0.090 0.000 0.871 2069 V CB 1.580 33.327 31.823 -0.126 0.000 0.988 2069 V HN 0.922 nan 8.190 nan 0.000 0.432 2070 R N 3.192 123.555 120.500 -0.227 0.000 2.532 2070 R HA 0.648 4.988 4.340 -0.000 0.000 0.295 2070 R C -1.814 174.288 176.300 -0.330 0.000 0.968 2070 R CA -0.482 55.540 56.100 -0.129 0.000 0.916 2070 R CB 1.197 31.459 30.300 -0.064 0.000 1.124 2070 R HN 0.564 nan 8.270 nan 0.000 0.463 2071 F N 2.854 122.811 119.950 0.012 0.000 2.500 2071 F HA 0.288 4.815 4.527 -0.000 0.000 0.349 2071 F C 0.108 175.913 175.800 0.008 0.000 1.127 2071 F CA -0.853 57.155 58.000 0.014 0.000 0.998 2071 F CB 1.553 40.568 39.000 0.024 0.000 1.237 2071 F HN 0.312 nan 8.300 nan 0.000 0.439 2072 E N 3.106 123.383 120.200 0.129 0.000 2.392 2072 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 2072 E C -2.387 174.266 176.600 0.088 0.000 1.108 2072 E CA -1.975 54.474 56.400 0.082 0.000 0.916 2072 E CB 0.322 30.045 29.700 0.037 0.000 0.989 2072 E HN 0.202 nan 8.360 nan 0.000 0.432 2073 P HA -0.040 nan 4.420 nan 0.000 0.262 2073 P C 0.636 177.945 177.300 0.016 0.000 1.182 2073 P CA 1.359 64.480 63.100 0.035 0.000 0.761 2073 P CB 0.268 31.980 31.700 0.019 0.000 0.795 2074 G N 1.875 110.670 108.800 -0.009 0.000 2.212 2074 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.266 2074 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.266 2074 G C 0.318 175.215 174.900 -0.005 0.000 0.978 2074 G CA -0.042 45.026 45.100 -0.053 0.000 0.632 2074 G HN 0.636 nan 8.290 nan 0.000 0.537 2075 Q N 0.578 120.414 119.800 0.060 0.000 2.313 2075 Q HA 0.481 4.821 4.340 -0.000 0.000 0.266 2075 Q C 0.168 176.263 176.000 0.159 0.000 0.989 2075 Q CA 0.076 55.939 55.803 0.099 0.000 0.890 2075 Q CB 0.356 29.165 28.738 0.119 0.000 1.200 2075 Q HN 0.411 nan 8.270 nan 0.000 0.396 2076 K N 3.638 124.109 120.400 0.118 0.000 2.292 2076 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 2076 K C -1.369 175.306 176.600 0.125 0.000 0.940 2076 K CA -0.712 55.657 56.287 0.137 0.000 0.811 2076 K CB 0.971 33.521 32.500 0.084 0.000 1.120 2076 K HN 0.777 nan 8.250 nan 0.000 0.428 2077 R N 1.104 121.705 120.500 0.167 0.000 2.690 2077 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 2077 R C -1.675 174.687 176.300 0.103 0.000 1.037 2077 R CA -1.071 55.089 56.100 0.100 0.000 0.877 2077 R CB 1.051 31.371 30.300 0.033 0.000 1.255 2077 R HN 0.508 nan 8.270 nan 0.000 0.467 2078 E N 1.983 122.203 120.200 0.033 0.000 2.197 2078 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 2078 E C -0.709 175.867 176.600 -0.039 0.000 0.995 2078 E CA -0.952 55.449 56.400 0.001 0.000 0.808 2078 E CB 1.719 31.410 29.700 -0.015 0.000 1.093 2078 E HN 0.496 nan 8.360 nan 0.000 0.394 2079 V N 0.966 120.830 119.914 -0.084 0.000 2.864 2079 V HA 0.567 4.687 4.120 -0.000 0.000 0.314 2079 V C -0.520 175.453 176.094 -0.201 0.000 1.073 2079 V CA -0.978 61.231 62.300 -0.152 0.000 0.956 2079 V CB 1.734 33.428 31.823 -0.215 0.000 1.023 2079 V HN 0.792 nan 8.190 nan 0.000 0.435 2080 E N 2.227 122.315 120.200 -0.186 0.000 2.175 2080 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 2080 E C -1.339 175.135 176.600 -0.211 0.000 0.969 2080 E CA -0.711 55.586 56.400 -0.172 0.000 0.796 2080 E CB 1.590 31.225 29.700 -0.108 0.000 1.104 2080 E HN 0.779 nan 8.360 nan 0.000 0.395 2081 L N 3.543 124.636 121.223 -0.216 0.000 2.322 2081 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 2081 L C -0.605 176.290 176.870 0.041 0.000 1.012 2081 L CA -1.220 53.521 54.840 -0.165 0.000 0.815 2081 L CB 1.833 43.730 42.059 -0.270 0.000 1.295 2081 L HN 0.352 nan 8.230 nan 0.000 0.438 2082 V N 1.097 121.067 119.914 0.093 0.000 2.709 2082 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 2082 V C -0.129 175.916 176.094 -0.082 0.000 1.062 2082 V CA -0.503 61.841 62.300 0.073 0.000 0.901 2082 V CB 1.975 33.783 31.823 -0.026 0.000 1.003 2082 V HN 0.888 nan 8.190 nan 0.000 0.425 2083 A N 5.499 128.130 122.820 -0.315 0.000 2.445 2083 A HA 0.591 4.911 4.320 -0.000 0.000 0.242 2083 A C -0.274 177.146 177.584 -0.273 0.000 1.075 2083 A CA -0.078 51.545 52.037 -0.690 0.000 0.777 2083 A CB -0.062 18.528 19.000 -0.684 0.000 1.013 2083 A HN 0.688 nan 8.150 nan 0.000 0.493 2084 F N 0.457 120.256 119.950 -0.252 0.000 2.490 2084 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 2084 F C 1.026 176.763 175.800 -0.105 0.000 1.178 2084 F CA 0.634 58.559 58.000 -0.126 0.000 1.301 2084 F CB 0.642 39.582 39.000 -0.101 0.000 1.175 2084 F HN 0.778 nan 8.300 nan 0.000 0.593 2085 A N 0.977 123.895 122.820 0.164 0.000 3.837 2085 A HA 0.836 5.156 4.320 -0.000 0.000 0.167 2085 A C 0.835 178.419 177.584 -0.001 0.000 0.997 2085 A CA -0.106 51.962 52.037 0.052 0.000 0.865 2085 A CB -0.204 18.817 19.000 0.035 0.000 1.484 2085 A HN 1.433 nan 8.150 nan 0.000 0.688 2086 G N -1.005 107.764 108.800 -0.051 0.000 2.583 2086 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 2086 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 2086 G C 0.631 175.459 174.900 -0.120 0.000 1.203 2086 G CA 0.785 45.787 45.100 -0.164 0.000 0.987 2086 G HN 1.076 nan 8.290 nan 0.000 0.554 2087 H N 1.852 120.922 119.070 -0.001 0.000 2.548 2087 H HA 0.139 4.695 4.556 -0.000 0.000 0.268 2087 H C 1.680 177.012 175.328 0.006 0.000 0.975 2087 H CA 1.024 57.077 56.048 0.008 0.000 1.195 2087 H CB 0.079 29.853 29.762 0.020 0.000 1.397 2087 H HN 0.596 nan 8.280 nan 0.000 0.572 2088 R N -0.183 120.367 120.500 0.083 0.000 3.264 2088 R HA -0.129 4.211 4.340 -0.000 0.000 0.251 2088 R C -0.532 175.790 176.300 0.037 0.000 0.971 2088 R CA 0.462 56.592 56.100 0.049 0.000 0.658 2088 R CB -1.671 28.663 30.300 0.056 0.000 1.095 2088 R HN 0.306 nan 8.270 nan 0.000 0.443 2089 A N 0.457 123.305 122.820 0.047 0.000 2.304 2089 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 2089 A C 0.048 177.623 177.584 -0.015 0.000 1.187 2089 A CA -0.527 51.541 52.037 0.053 0.000 0.810 2089 A CB 1.386 20.544 19.000 0.263 0.000 1.183 2089 A HN 0.073 nan 8.150 nan 0.000 0.487 2090 V N 3.167 122.961 119.914 -0.201 0.000 2.370 2090 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 2090 V C -0.903 175.014 176.094 -0.294 0.000 1.029 2090 V CA 0.002 62.197 62.300 -0.175 0.000 0.870 2090 V CB 0.220 31.861 31.823 -0.302 0.000 0.984 2090 V HN 0.706 nan 8.190 nan 0.000 0.451 2091 F N 2.840 122.835 119.950 0.075 0.000 2.556 2091 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 2091 F C 0.757 176.502 175.800 -0.092 0.000 1.106 2091 F CA 0.545 58.554 58.000 0.015 0.000 0.911 2091 F CB 2.201 41.176 39.000 -0.041 0.000 1.190 2091 F HN 0.840 nan 8.300 nan 0.000 0.448 2092 G N 2.016 110.868 108.800 0.086 0.000 2.464 2092 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 2092 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 2092 G C -0.044 174.833 174.900 -0.038 0.000 1.186 2092 G CA -0.189 44.824 45.100 -0.145 0.000 1.010 2092 G HN 0.889 nan 8.290 nan 0.000 0.585 2093 F N -1.262 118.706 119.950 0.029 0.000 2.192 2093 F HA -0.289 4.238 4.527 -0.000 0.000 0.317 2093 F C 2.235 178.098 175.800 0.104 0.000 1.454 2093 F CA 2.075 60.092 58.000 0.027 0.000 0.932 2093 F CB -0.970 37.968 39.000 -0.103 0.000 4.108 2093 F HN 0.549 nan 8.300 nan 0.000 0.138 2094 R N 1.576 122.283 120.500 0.345 0.000 2.334 2094 R HA 0.346 4.686 4.340 -0.000 0.000 0.220 2094 R C 1.177 177.566 176.300 0.148 0.000 0.917 2094 R CA 0.648 56.872 56.100 0.207 0.000 1.073 2094 R CB 0.045 30.451 30.300 0.176 0.000 1.056 2094 R HN 0.909 nan 8.270 nan 0.000 0.506 2095 G N 1.531 110.429 108.800 0.162 0.000 2.160 2095 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 2095 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 2095 G C 0.473 175.422 174.900 0.083 0.000 1.008 2095 G CA 0.445 45.610 45.100 0.108 0.000 0.724 2095 G HN 0.456 nan 8.290 nan 0.000 0.514 2096 E N -1.063 119.200 120.200 0.104 0.000 2.230 2096 E HA 0.151 4.501 4.350 -0.000 0.000 0.192 2096 E C 2.300 178.928 176.600 0.047 0.000 0.987 2096 E CA 1.049 57.492 56.400 0.071 0.000 0.841 2096 E CB 0.228 29.975 29.700 0.077 0.000 0.783 2096 E HN 0.498 nan 8.360 nan 0.000 0.481 2097 V N -0.052 119.885 119.914 0.038 0.000 2.695 2097 V HA -0.039 4.081 4.120 -0.000 0.000 0.230 2097 V C 0.724 176.723 176.094 -0.158 0.000 1.110 2097 V CA 0.196 62.468 62.300 -0.047 0.000 1.159 2097 V CB 0.034 31.813 31.823 -0.072 0.000 0.875 2097 V HN 0.267 nan 8.190 nan 0.000 0.502 2098 M N 0.217 119.650 119.600 -0.277 0.000 2.360 2098 M HA -0.131 4.349 4.480 -0.000 0.000 0.202 2098 M C 0.169 175.979 176.300 -0.818 0.000 0.390 2098 M CA 1.197 56.200 55.300 -0.495 0.000 0.470 2098 M CB -2.493 30.034 32.600 -0.121 0.000 1.637 2098 M HN 0.813 nan 8.290 nan 0.000 0.885 2099 G N -0.877 107.313 108.800 -1.016 0.000 2.321 2099 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 2099 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 2099 G C -3.343 171.339 174.900 -0.363 0.000 1.287 2099 G CA -0.744 43.973 45.100 -0.638 0.000 0.846 2099 G HN 0.083 nan 8.290 nan 0.000 0.508 2100 P HA 0.538 nan 4.420 nan 0.000 0.269 2100 P C -0.289 176.977 177.300 -0.056 0.000 1.209 2100 P CA 0.454 63.521 63.100 -0.054 0.000 0.776 2100 P CB 1.513 33.209 31.700 -0.006 0.000 0.876 2101 L N 0.000 121.207 121.223 -0.026 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 2101 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502