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 1ejs_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 0.000 176.292 176.300 -0.014 0.000 1.140 2001 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 2001 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2002 I N 6.596 127.157 120.570 -0.014 0.000 2.447 2002 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 2002 I C -2.141 173.970 176.117 -0.009 0.000 1.023 2002 I CA -1.773 59.517 61.300 -0.017 0.000 1.083 2002 I CB 2.518 40.502 38.000 -0.028 0.000 1.245 2002 I HN 0.419 nan 8.210 nan 0.000 0.434 2003 P HA 0.034 nan 4.420 nan 0.000 0.262 2003 P C 0.791 178.093 177.300 0.005 0.000 1.182 2003 P CA 0.597 63.698 63.100 0.002 0.000 0.761 2003 P CB 0.485 32.184 31.700 -0.002 0.000 0.795 2004 G N 1.699 110.515 108.800 0.028 0.000 2.233 2004 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.270 2004 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.270 2004 G C 0.173 175.114 174.900 0.070 0.000 1.011 2004 G CA 0.383 45.516 45.100 0.055 0.000 0.762 2004 G HN 0.739 nan 8.290 nan 0.000 0.511 2005 E N -0.236 119.996 120.200 0.054 0.000 2.390 2005 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 2005 E C -0.112 176.628 176.600 0.234 0.000 1.076 2005 E CA -0.699 55.732 56.400 0.052 0.000 0.905 2005 E CB 0.766 30.475 29.700 0.016 0.000 0.984 2005 E HN 0.476 nan 8.360 nan 0.000 0.427 2006 Y N 0.340 120.659 120.300 0.032 0.000 2.335 2006 Y HA 0.192 4.742 4.550 -0.000 0.000 0.323 2006 Y C 0.236 176.200 175.900 0.106 0.000 1.224 2006 Y CA -0.906 57.230 58.100 0.060 0.000 1.241 2006 Y CB 1.403 39.892 38.460 0.049 0.000 1.235 2006 Y HN 0.669 nan 8.280 nan 0.000 0.492 2007 H N 1.614 120.776 119.070 0.154 0.000 2.569 2007 H HA 0.349 4.905 4.556 -0.000 0.000 0.247 2007 H C -1.620 173.737 175.328 0.049 0.000 1.346 2007 H CA -0.618 55.479 56.048 0.081 0.000 1.502 2007 H CB 0.463 30.253 29.762 0.048 0.000 1.512 2007 H HN 0.361 nan 8.280 nan 0.000 0.502 2008 V N 5.082 125.124 119.914 0.212 0.000 2.508 2008 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 2008 V C 0.324 176.443 176.094 0.042 0.000 1.041 2008 V CA -0.326 62.025 62.300 0.085 0.000 1.016 2008 V CB 0.709 32.600 31.823 0.114 0.000 0.984 2008 V HN 0.664 nan 8.190 nan 0.000 0.478 2009 K N 7.462 127.841 120.400 -0.034 0.000 2.298 2009 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 2009 K C -2.138 174.459 176.600 -0.004 0.000 1.032 2009 K CA -1.088 55.170 56.287 -0.048 0.000 0.958 2009 K CB 0.460 32.912 32.500 -0.080 0.000 0.978 2009 K HN 0.497 nan 8.250 nan 0.000 0.472 2010 P HA 0.233 nan 4.420 nan 0.000 0.270 2010 P C 0.195 177.499 177.300 0.007 0.000 1.223 2010 P CA 0.115 63.225 63.100 0.017 0.000 0.785 2010 P CB 0.820 32.533 31.700 0.023 0.000 0.923 2011 G N 0.559 109.365 108.800 0.010 0.000 2.298 2011 G HA2 0.081 4.041 3.960 -0.000 0.000 0.309 2011 G HA3 0.081 4.041 3.960 -0.000 0.000 0.309 2011 G C -1.836 173.069 174.900 0.007 0.000 1.279 2011 G CA -0.712 44.392 45.100 0.006 0.000 1.042 2011 G HN 0.640 nan 8.290 nan 0.000 0.480 2012 Q N -1.063 118.740 119.800 0.005 0.000 2.544 2012 Q HA 0.703 5.043 4.340 -0.000 0.000 0.291 2012 Q C -0.951 175.051 176.000 0.004 0.000 1.068 2012 Q CA -1.068 54.739 55.803 0.006 0.000 0.785 2012 Q CB 2.610 31.351 28.738 0.005 0.000 1.481 2012 Q HN 0.506 nan 8.270 nan 0.000 0.430 2013 I N 1.035 121.609 120.570 0.007 0.000 2.433 2013 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 2013 I C -0.497 175.624 176.117 0.008 0.000 1.001 2013 I CA -0.650 60.654 61.300 0.007 0.000 1.119 2013 I CB 1.433 39.439 38.000 0.010 0.000 1.289 2013 I HN 0.666 nan 8.210 nan 0.000 0.438 2014 A N 7.717 130.541 122.820 0.006 0.000 2.274 2014 A HA 0.718 5.038 4.320 -0.000 0.000 0.309 2014 A C -0.343 177.247 177.584 0.010 0.000 1.226 2014 A CA -0.451 51.589 52.037 0.006 0.000 0.853 2014 A CB 0.442 19.444 19.000 0.004 0.000 1.146 2014 A HN 0.688 nan 8.150 nan 0.000 0.518 2015 L N 1.911 123.141 121.223 0.012 0.000 2.325 2015 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 2015 L C 0.259 177.137 176.870 0.015 0.000 1.054 2015 L CA -0.666 54.185 54.840 0.018 0.000 0.804 2015 L CB 0.736 42.809 42.059 0.023 0.000 1.200 2015 L HN 0.950 nan 8.230 nan 0.000 0.436 2016 N N -0.159 118.554 118.700 0.021 0.000 2.705 2016 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 2016 N C -0.227 175.288 175.510 0.009 0.000 1.008 2016 N CA 0.696 53.755 53.050 0.016 0.000 0.742 2016 N CB -1.107 37.385 38.487 0.007 0.000 0.906 2016 N HN 0.863 nan 8.380 nan 0.000 0.541 2017 T N -2.818 111.742 114.554 0.010 0.000 2.919 2017 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 2017 T C 1.507 176.211 174.700 0.006 0.000 1.031 2017 T CA 0.043 62.147 62.100 0.007 0.000 1.127 2017 T CB 1.684 70.556 68.868 0.006 0.000 0.952 2017 T HN 0.858 nan 8.240 nan 0.000 0.540 2018 G N 2.170 110.973 108.800 0.005 0.000 2.153 2018 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 2018 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 2018 G C 0.110 175.012 174.900 0.004 0.000 0.994 2018 G CA -0.093 45.010 45.100 0.005 0.000 0.698 2018 G HN 0.928 nan 8.290 nan 0.000 0.521 2019 R N -0.193 120.309 120.500 0.003 0.000 2.711 2019 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 2019 R C 0.402 176.707 176.300 0.009 0.000 0.968 2019 R CA -0.217 55.881 56.100 -0.003 0.000 0.924 2019 R CB 1.542 31.834 30.300 -0.013 0.000 1.162 2019 R HN 0.629 nan 8.270 nan 0.000 0.465 2020 A N 1.601 124.427 122.820 0.010 0.000 2.511 2020 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 2020 A C 0.431 178.100 177.584 0.142 0.000 1.069 2020 A CA 0.188 52.263 52.037 0.064 0.000 0.763 2020 A CB 0.029 19.073 19.000 0.074 0.000 1.001 2020 A HN 0.797 nan 8.150 nan 0.000 0.498 2021 T N -1.651 112.991 114.554 0.146 0.000 2.887 2021 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 2021 T C -0.406 174.316 174.700 0.036 0.000 1.087 2021 T CA -0.204 61.977 62.100 0.135 0.000 1.009 2021 T CB 0.979 69.867 68.868 0.033 0.000 1.203 2021 T HN 2.102 nan 8.240 nan 0.000 0.518 2022 C N 0.402 119.638 119.300 -0.106 0.000 3.241 2022 C HA 0.818 5.278 4.460 -0.000 0.000 0.348 2022 C C -1.070 173.792 174.990 -0.214 0.000 1.180 2022 C CA -1.053 57.844 59.018 -0.202 0.000 1.273 2022 C CB 0.942 28.457 27.740 -0.375 0.000 1.620 2022 C HN 1.210 nan 8.230 nan 0.000 0.510 2023 R N 1.713 122.118 120.500 -0.159 0.000 2.532 2023 R HA 0.847 5.187 4.340 -0.000 0.000 0.295 2023 R C -0.536 175.685 176.300 -0.133 0.000 0.968 2023 R CA -0.550 55.464 56.100 -0.144 0.000 0.916 2023 R CB 2.035 32.280 30.300 -0.093 0.000 1.124 2023 R HN 1.171 nan 8.270 nan 0.000 0.463 2024 V N -1.165 118.667 119.914 -0.137 0.000 2.971 2024 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 2024 V C -0.485 175.589 176.094 -0.033 0.000 1.130 2024 V CA -1.000 61.255 62.300 -0.074 0.000 0.964 2024 V CB 2.140 33.922 31.823 -0.069 0.000 1.029 2024 V HN 0.409 nan 8.190 nan 0.000 0.427 2025 V N 4.074 124.007 119.914 0.032 0.000 2.432 2025 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 2025 V C 0.083 176.251 176.094 0.125 0.000 1.043 2025 V CA -0.166 62.174 62.300 0.067 0.000 0.925 2025 V CB 1.324 33.186 31.823 0.066 0.000 0.985 2025 V HN 0.800 nan 8.190 nan 0.000 0.466 2026 V N 4.415 124.416 119.914 0.145 0.000 2.628 2026 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 2026 V C -0.336 175.873 176.094 0.191 0.000 1.045 2026 V CA -0.718 61.678 62.300 0.160 0.000 0.905 2026 V CB 1.957 33.810 31.823 0.049 0.000 0.997 2026 V HN 0.955 nan 8.190 nan 0.000 0.436 2027 E N 2.827 123.133 120.200 0.176 0.000 2.246 2027 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 2027 E C -0.962 175.761 176.600 0.206 0.000 0.880 2027 E CA -0.713 55.812 56.400 0.209 0.000 0.762 2027 E CB 1.402 31.259 29.700 0.261 0.000 1.180 2027 E HN 0.676 nan 8.360 nan 0.000 0.416 2028 N N 2.954 121.743 118.700 0.150 0.000 2.402 2028 N HA 0.055 4.795 4.740 -0.000 0.000 0.252 2028 N C -0.447 175.120 175.510 0.094 0.000 1.118 2028 N CA 0.266 53.378 53.050 0.104 0.000 0.945 2028 N CB 0.437 38.999 38.487 0.124 0.000 1.147 2028 N HN 0.554 nan 8.380 nan 0.000 0.495 2029 H N 0.831 119.903 119.070 0.003 0.000 2.539 2029 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 2029 H C 1.125 176.454 175.328 0.002 0.000 0.980 2029 H CA 0.309 56.360 56.048 0.005 0.000 1.152 2029 H CB 0.290 30.049 29.762 -0.005 0.000 1.407 2029 H HN 0.559 nan 8.280 nan 0.000 0.564 2030 G N -0.115 108.736 108.800 0.086 0.000 2.547 2030 G HA2 0.101 4.061 3.960 -0.000 0.000 0.291 2030 G HA3 0.101 4.061 3.960 -0.000 0.000 0.291 2030 G C 0.271 175.189 174.900 0.029 0.000 1.211 2030 G CA -0.186 44.943 45.100 0.049 0.000 0.950 2030 G HN 0.374 nan 8.290 nan 0.000 0.504 2031 D N -1.709 118.705 120.400 0.023 0.000 2.349 2031 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 2031 D C 0.807 177.118 176.300 0.019 0.000 1.063 2031 D CA -0.056 53.954 54.000 0.016 0.000 0.847 2031 D CB 0.421 41.228 40.800 0.013 0.000 0.933 2031 D HN 0.221 nan 8.370 nan 0.000 0.513 2032 R N 0.739 121.253 120.500 0.023 0.000 2.750 2032 R HA 0.477 4.817 4.340 -0.000 0.000 0.281 2032 R C -2.607 173.715 176.300 0.036 0.000 0.972 2032 R CA -1.918 54.197 56.100 0.025 0.000 0.912 2032 R CB 2.189 32.501 30.300 0.020 0.000 1.187 2032 R HN -0.026 nan 8.270 nan 0.000 0.464 2033 P HA 0.120 nan 4.420 nan 0.000 0.269 2033 P C -0.712 176.627 177.300 0.066 0.000 1.209 2033 P CA 0.248 63.386 63.100 0.062 0.000 0.776 2033 P CB 0.947 32.677 31.700 0.050 0.000 0.876 2034 I N 1.431 122.066 120.570 0.108 0.000 2.533 2034 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 2034 I C -0.006 176.221 176.117 0.183 0.000 1.056 2034 I CA -0.652 60.705 61.300 0.095 0.000 1.057 2034 I CB 2.460 40.483 38.000 0.039 0.000 1.240 2034 I HN 0.312 nan 8.210 nan 0.000 0.423 2035 Q N 5.051 124.920 119.800 0.115 0.000 2.340 2035 Q HA 0.668 5.008 4.340 -0.000 0.000 0.268 2035 Q C -1.810 174.246 176.000 0.095 0.000 1.031 2035 Q CA -0.646 55.237 55.803 0.133 0.000 0.804 2035 Q CB 2.622 31.405 28.738 0.075 0.000 1.286 2035 Q HN 0.512 nan 8.270 nan 0.000 0.448 2036 V N 2.680 122.693 119.914 0.166 0.000 2.495 2036 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 2036 V C 0.531 176.727 176.094 0.169 0.000 1.031 2036 V CA -0.633 61.742 62.300 0.126 0.000 0.871 2036 V CB 1.586 33.550 31.823 0.235 0.000 0.988 2036 V HN 0.888 nan 8.190 nan 0.000 0.432 2037 G N 1.745 110.652 108.800 0.179 0.000 2.537 2037 G HA2 0.381 4.341 3.960 -0.000 0.000 0.273 2037 G HA3 0.381 4.341 3.960 -0.000 0.000 0.273 2037 G C 1.146 176.219 174.900 0.287 0.000 1.189 2037 G CA 0.320 45.559 45.100 0.231 0.000 0.881 2037 G HN 0.959 nan 8.290 nan 0.000 0.535 2038 S N -0.274 115.589 115.700 0.272 0.000 2.383 2038 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 2038 S C 1.536 176.274 174.600 0.229 0.000 1.030 2038 S CA 1.802 60.152 58.200 0.250 0.000 1.002 2038 S CB -0.343 63.038 63.200 0.301 0.000 0.829 2038 S HN 0.621 nan 8.310 nan 0.000 0.467 2039 H N -1.020 118.227 119.070 0.295 0.000 2.594 2039 H HA 0.407 4.963 4.556 -0.000 0.000 0.279 2039 H C -0.407 175.244 175.328 0.538 0.000 1.042 2039 H CA -0.790 55.493 56.048 0.392 0.000 1.177 2039 H CB -0.256 29.699 29.762 0.321 0.000 1.524 2039 H HN 0.543 nan 8.280 nan 0.000 0.537 2040 Y N 1.621 122.193 120.300 0.453 0.000 2.425 2040 Y HA 0.012 4.562 4.550 -0.000 0.000 0.331 2040 Y C 0.745 176.826 175.900 0.301 0.000 1.157 2040 Y CA -0.313 58.069 58.100 0.469 0.000 1.372 2040 Y CB 0.291 38.970 38.460 0.364 0.000 1.253 2040 Y HN 0.285 nan 8.280 nan 0.000 0.536 2041 H N 7.417 126.162 119.070 -0.542 0.000 3.215 2041 H HA -0.080 4.476 4.556 -0.000 0.000 0.253 2041 H C 0.549 175.838 175.328 -0.066 0.000 1.102 2041 H CA 0.010 55.804 56.048 -0.424 0.000 1.482 2041 H CB 0.096 29.192 29.762 -1.111 0.000 1.542 2041 H HN 0.959 nan 8.280 nan 0.000 0.498 2042 F N 4.427 124.323 119.950 -0.089 0.000 2.154 2042 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 2042 F C 2.330 178.113 175.800 -0.028 0.000 1.087 2042 F CA 1.632 59.613 58.000 -0.031 0.000 1.274 2042 F CB -0.233 38.704 39.000 -0.106 0.000 1.009 2042 F HN 0.714 nan 8.300 nan 0.000 0.485 2043 A N -0.748 121.909 122.820 -0.272 0.000 2.125 2043 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 2043 A C 1.695 179.138 177.584 -0.234 0.000 1.156 2043 A CA 1.553 53.473 52.037 -0.195 0.000 0.671 2043 A CB -0.608 18.227 19.000 -0.276 0.000 0.794 2043 A HN 0.551 nan 8.150 nan 0.000 0.459 2044 E N 0.082 120.110 120.200 -0.288 0.000 2.569 2044 E HA 0.191 4.541 4.350 -0.000 0.000 0.205 2044 E C 0.179 176.901 176.600 0.203 0.000 1.006 2044 E CA -0.208 56.173 56.400 -0.031 0.000 0.985 2044 E CB 0.434 30.142 29.700 0.014 0.000 1.060 2044 E HN 0.553 nan 8.360 nan 0.000 0.460 2045 V N -0.757 119.214 119.914 0.096 0.000 3.441 2045 V HA 0.102 4.222 4.120 -0.000 0.000 0.300 2045 V C 0.711 176.767 176.094 -0.063 0.000 1.091 2045 V CA -1.151 61.122 62.300 -0.044 0.000 1.099 2045 V CB 0.576 32.143 31.823 -0.427 0.000 1.138 2045 V HN 0.113 nan 8.190 nan 0.000 0.471 2046 N N 2.336 120.969 118.700 -0.112 0.000 2.217 2046 N HA -0.009 4.731 4.740 -0.000 0.000 0.268 2046 N C -1.619 173.847 175.510 -0.074 0.000 1.290 2046 N CA -0.549 52.458 53.050 -0.072 0.000 0.831 2046 N CB 0.908 39.345 38.487 -0.085 0.000 1.057 2046 N HN 0.530 nan 8.380 nan 0.000 0.481 2047 P HA -0.109 nan 4.420 nan 0.000 0.220 2047 P C 0.623 177.876 177.300 -0.077 0.000 1.144 2047 P CA 1.289 64.342 63.100 -0.078 0.000 0.800 2047 P CB 0.110 31.776 31.700 -0.056 0.000 0.772 2048 A N -1.118 121.672 122.820 -0.049 0.000 2.121 2048 A HA -0.059 4.260 4.320 -0.000 0.000 0.218 2048 A C 1.052 178.630 177.584 -0.010 0.000 1.154 2048 A CA 0.607 52.634 52.037 -0.017 0.000 0.679 2048 A CB -1.011 17.992 19.000 0.005 0.000 0.795 2048 A HN 0.152 nan 8.150 nan 0.000 0.458 2049 L N 0.808 122.000 121.223 -0.051 0.000 2.313 2049 L HA 0.197 4.537 4.340 -0.000 0.000 0.282 2049 L C 0.423 177.318 176.870 0.040 0.000 1.092 2049 L CA -0.205 54.616 54.840 -0.031 0.000 0.831 2049 L CB 0.867 42.840 42.059 -0.143 0.000 1.159 2049 L HN 0.175 nan 8.230 nan 0.000 0.442 2050 K N 5.781 126.219 120.400 0.063 0.000 2.234 2050 K HA 0.559 4.879 4.320 -0.000 0.000 0.277 2050 K C -1.077 175.623 176.600 0.168 0.000 1.038 2050 K CA -0.322 55.945 56.287 -0.033 0.000 0.888 2050 K CB 0.781 33.152 32.500 -0.216 0.000 1.091 2050 K HN 0.462 nan 8.250 nan 0.000 0.467 2051 F N -0.090 119.816 119.950 -0.074 0.000 2.926 2051 F HA 0.227 4.754 4.527 -0.000 0.000 0.321 2051 F C -1.202 174.577 175.800 -0.035 0.000 1.168 2051 F CA -1.387 56.596 58.000 -0.027 0.000 0.890 2051 F CB 0.592 39.609 39.000 0.029 0.000 1.357 2051 F HN 0.250 nan 8.300 nan 0.000 0.468 2052 D N 1.530 122.021 120.400 0.151 0.000 2.416 2052 D HA 0.238 4.877 4.640 -0.000 0.000 0.240 2052 D C 1.035 177.345 176.300 0.017 0.000 1.250 2052 D CA 0.021 54.030 54.000 0.015 0.000 0.967 2052 D CB 0.588 41.429 40.800 0.067 0.000 1.059 2052 D HN 0.530 nan 8.370 nan 0.000 0.512 2053 R N 2.388 122.694 120.500 -0.323 0.000 2.096 2053 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 2053 R C 1.807 178.097 176.300 -0.018 0.000 1.127 2053 R CA 0.746 56.687 56.100 -0.266 0.000 0.968 2053 R CB -0.127 29.925 30.300 -0.412 0.000 0.861 2053 R HN 0.579 nan 8.270 nan 0.000 0.440 2054 Q N 0.794 120.576 119.800 -0.030 0.000 2.096 2054 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 2054 Q C 2.134 178.167 176.000 0.056 0.000 0.982 2054 Q CA 1.862 57.673 55.803 0.014 0.000 0.850 2054 Q CB 0.085 28.819 28.738 -0.006 0.000 0.901 2054 Q HN 0.187 nan 8.270 nan 0.000 0.422 2055 Q N -0.294 119.534 119.800 0.047 0.000 2.172 2055 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 2055 Q C 1.440 177.429 176.000 -0.017 0.000 0.964 2055 Q CA 1.506 57.314 55.803 0.008 0.000 0.855 2055 Q CB -0.232 28.488 28.738 -0.030 0.000 0.918 2055 Q HN 0.361 nan 8.270 nan 0.000 0.444 2056 A N 0.034 122.918 122.820 0.108 0.000 2.235 2056 A HA 0.447 4.767 4.320 -0.000 0.000 0.208 2056 A C 0.941 178.706 177.584 0.301 0.000 1.172 2056 A CA 0.464 52.605 52.037 0.173 0.000 0.786 2056 A CB -0.804 18.474 19.000 0.462 0.000 0.804 2056 A HN 0.447 nan 8.150 nan 0.000 0.479 2057 A N -0.459 122.535 122.820 0.290 0.000 2.522 2057 A HA 0.440 4.760 4.320 -0.000 0.000 0.256 2057 A C 1.572 179.403 177.584 0.413 0.000 1.086 2057 A CA 0.559 52.809 52.037 0.356 0.000 0.763 2057 A CB -0.838 18.298 19.000 0.227 0.000 1.024 2057 A HN 1.933 nan 8.150 nan 0.000 0.502 2058 G N 1.073 110.136 108.800 0.439 0.000 2.148 2058 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 2058 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 2058 G C -0.131 174.597 174.900 -0.287 0.000 0.981 2058 G CA 0.776 45.943 45.100 0.111 0.000 0.670 2058 G HN 0.819 nan 8.290 nan 0.000 0.528 2059 Y N -0.164 120.009 120.300 -0.210 0.000 2.549 2059 Y HA 0.785 5.335 4.550 -0.000 0.000 0.339 2059 Y C 0.807 176.361 175.900 -0.577 0.000 1.053 2059 Y CA -0.672 57.169 58.100 -0.431 0.000 1.105 2059 Y CB 1.555 39.899 38.460 -0.194 0.000 1.258 2059 Y HN 0.460 nan 8.280 nan 0.000 0.478 2060 R N 0.423 120.689 120.500 -0.391 0.000 2.831 2060 R HA 0.676 5.016 4.340 -0.000 0.000 0.266 2060 R C -1.972 174.223 176.300 -0.174 0.000 1.051 2060 R CA -1.076 54.880 56.100 -0.240 0.000 0.943 2060 R CB 1.007 31.126 30.300 -0.302 0.000 1.228 2060 R HN 0.580 nan 8.270 nan 0.000 0.467 2061 L N 1.704 122.857 121.223 -0.117 0.000 2.455 2061 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 2061 L C 0.320 177.120 176.870 -0.117 0.000 1.174 2061 L CA -0.307 54.437 54.840 -0.160 0.000 0.869 2061 L CB 0.338 42.350 42.059 -0.079 0.000 1.130 2061 L HN 0.634 nan 8.230 nan 0.000 0.474 2062 N N 5.706 124.336 118.700 -0.116 0.000 3.124 2062 N HA 0.257 4.997 4.740 -0.000 0.000 0.284 2062 N C -0.808 174.672 175.510 -0.049 0.000 1.209 2062 N CA -0.145 52.861 53.050 -0.074 0.000 1.149 2062 N CB -0.312 38.136 38.487 -0.064 0.000 1.434 2062 N HN 0.479 nan 8.380 nan 0.000 0.529 2063 I N -2.467 118.087 120.570 -0.026 0.000 3.042 2063 I HA 0.702 4.871 4.170 -0.000 0.000 0.310 2063 I C -2.508 173.631 176.117 0.037 0.000 1.117 2063 I CA -2.893 58.407 61.300 0.001 0.000 1.003 2063 I CB 1.564 39.566 38.000 0.004 0.000 1.228 2063 I HN -0.090 nan 8.210 nan 0.000 0.443 2064 P HA 0.091 nan 4.420 nan 0.000 0.264 2064 P C -0.385 176.982 177.300 0.112 0.000 1.183 2064 P CA 0.032 63.173 63.100 0.068 0.000 0.763 2064 P CB 0.461 32.191 31.700 0.050 0.000 0.807 2065 A N 3.277 126.188 122.820 0.153 0.000 2.540 2065 A HA 0.396 4.715 4.320 -0.000 0.000 0.239 2065 A C 1.610 179.271 177.584 0.130 0.000 1.061 2065 A CA 0.828 52.993 52.037 0.214 0.000 0.758 2065 A CB -1.228 17.881 19.000 0.182 0.000 0.991 2065 A HN 0.900 nan 8.150 nan 0.000 0.502 2066 G N 1.433 110.318 108.800 0.142 0.000 2.217 2066 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 2066 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 2066 G C 0.646 175.603 174.900 0.095 0.000 0.990 2066 G CA 1.136 46.294 45.100 0.098 0.000 0.627 2066 G HN 2.073 nan 8.290 nan 0.000 0.522 2067 T N -1.719 112.895 114.554 0.101 0.000 2.884 2067 T HA 0.940 5.290 4.350 -0.000 0.000 0.277 2067 T C 0.183 174.936 174.700 0.088 0.000 0.976 2067 T CA 0.579 62.724 62.100 0.076 0.000 0.956 2067 T CB 2.236 71.135 68.868 0.053 0.000 1.113 2067 T HN 1.927 nan 8.240 nan 0.000 0.554 2068 A N -0.236 122.621 122.820 0.062 0.000 2.593 2068 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 2068 A C -1.275 176.325 177.584 0.026 0.000 1.126 2068 A CA -0.833 51.245 52.037 0.069 0.000 0.695 2068 A CB 1.533 20.579 19.000 0.077 0.000 1.290 2068 A HN 0.874 nan 8.150 nan 0.000 0.414 2069 V N 0.837 120.772 119.914 0.035 0.000 2.540 2069 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 2069 V C 0.067 176.110 176.094 -0.085 0.000 1.035 2069 V CA -0.573 61.680 62.300 -0.079 0.000 0.873 2069 V CB 1.656 33.422 31.823 -0.095 0.000 0.992 2069 V HN 0.912 nan 8.190 nan 0.000 0.428 2070 R N 3.286 123.651 120.500 -0.225 0.000 2.514 2070 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 2070 R C -1.840 174.263 176.300 -0.328 0.000 0.962 2070 R CA -0.481 55.544 56.100 -0.125 0.000 0.882 2070 R CB 1.234 31.497 30.300 -0.061 0.000 1.143 2070 R HN 0.566 nan 8.270 nan 0.000 0.452 2071 F N 3.089 123.048 119.950 0.014 0.000 2.434 2071 F HA 0.297 4.824 4.527 -0.000 0.000 0.355 2071 F C 0.187 175.993 175.800 0.011 0.000 1.115 2071 F CA -0.863 57.147 58.000 0.017 0.000 1.010 2071 F CB 1.509 40.526 39.000 0.029 0.000 1.234 2071 F HN 0.301 nan 8.300 nan 0.000 0.439 2072 E N 3.180 123.454 120.200 0.123 0.000 2.392 2072 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 2072 E C -2.396 174.257 176.600 0.089 0.000 1.108 2072 E CA -2.068 54.380 56.400 0.080 0.000 0.916 2072 E CB 0.287 30.008 29.700 0.035 0.000 0.989 2072 E HN 0.204 nan 8.360 nan 0.000 0.432 2073 P HA -0.026 nan 4.420 nan 0.000 0.261 2073 P C 0.645 177.955 177.300 0.018 0.000 1.183 2073 P CA 1.339 64.461 63.100 0.037 0.000 0.761 2073 P CB 0.243 31.956 31.700 0.020 0.000 0.785 2074 G N 2.030 110.828 108.800 -0.002 0.000 2.225 2074 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 2074 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 2074 G C 0.328 175.231 174.900 0.004 0.000 0.988 2074 G CA -0.135 44.939 45.100 -0.043 0.000 0.625 2074 G HN 0.626 nan 8.290 nan 0.000 0.527 2075 Q N 0.791 120.630 119.800 0.066 0.000 2.311 2075 Q HA 0.472 4.812 4.340 -0.000 0.000 0.272 2075 Q C 0.152 176.252 176.000 0.166 0.000 1.012 2075 Q CA 0.249 56.113 55.803 0.102 0.000 0.891 2075 Q CB 0.349 29.157 28.738 0.116 0.000 1.201 2075 Q HN 0.423 nan 8.270 nan 0.000 0.391 2076 K N 3.422 123.897 120.400 0.125 0.000 2.324 2076 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 2076 K C -1.417 175.261 176.600 0.129 0.000 0.932 2076 K CA -0.735 55.640 56.287 0.147 0.000 0.799 2076 K CB 1.010 33.566 32.500 0.093 0.000 1.154 2076 K HN 0.781 nan 8.250 nan 0.000 0.425 2077 R N 1.040 121.642 120.500 0.170 0.000 2.664 2077 R HA 0.234 4.574 4.340 -0.000 0.000 0.266 2077 R C -1.652 174.707 176.300 0.098 0.000 1.046 2077 R CA -1.070 55.089 56.100 0.098 0.000 0.885 2077 R CB 1.035 31.347 30.300 0.020 0.000 1.254 2077 R HN 0.493 nan 8.270 nan 0.000 0.465 2078 E N 2.076 122.293 120.200 0.028 0.000 2.174 2078 E HA 0.389 4.739 4.350 -0.000 0.000 0.282 2078 E C -0.630 175.943 176.600 -0.044 0.000 0.992 2078 E CA -0.913 55.484 56.400 -0.003 0.000 0.803 2078 E CB 1.624 31.313 29.700 -0.018 0.000 1.090 2078 E HN 0.491 nan 8.360 nan 0.000 0.396 2079 V N 1.172 121.033 119.914 -0.087 0.000 2.815 2079 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 2079 V C -0.484 175.487 176.094 -0.205 0.000 1.064 2079 V CA -0.938 61.268 62.300 -0.157 0.000 0.952 2079 V CB 1.731 33.415 31.823 -0.232 0.000 1.020 2079 V HN 0.787 nan 8.190 nan 0.000 0.439 2080 E N 2.546 122.631 120.200 -0.192 0.000 2.166 2080 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 2080 E C -1.344 175.126 176.600 -0.218 0.000 0.941 2080 E CA -0.738 55.556 56.400 -0.177 0.000 0.784 2080 E CB 1.637 31.270 29.700 -0.112 0.000 1.115 2080 E HN 0.801 nan 8.360 nan 0.000 0.399 2081 L N 3.465 124.555 121.223 -0.221 0.000 2.322 2081 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 2081 L C -0.661 176.229 176.870 0.034 0.000 1.012 2081 L CA -1.268 53.469 54.840 -0.172 0.000 0.815 2081 L CB 1.870 43.763 42.059 -0.277 0.000 1.295 2081 L HN 0.365 nan 8.230 nan 0.000 0.438 2082 V N 0.973 120.940 119.914 0.088 0.000 2.709 2082 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 2082 V C -0.171 175.860 176.094 -0.106 0.000 1.062 2082 V CA -0.495 61.843 62.300 0.064 0.000 0.901 2082 V CB 2.009 33.813 31.823 -0.033 0.000 1.003 2082 V HN 0.890 nan 8.190 nan 0.000 0.425 2083 A N 5.482 128.102 122.820 -0.332 0.000 2.425 2083 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 2083 A C -0.288 177.116 177.584 -0.300 0.000 1.084 2083 A CA -0.059 51.557 52.037 -0.702 0.000 0.781 2083 A CB -0.055 18.517 19.000 -0.712 0.000 1.019 2083 A HN 0.675 nan 8.150 nan 0.000 0.490 2084 F N 0.472 120.271 119.950 -0.252 0.000 2.490 2084 F HA 0.400 4.927 4.527 -0.000 0.000 0.336 2084 F C 1.040 176.773 175.800 -0.111 0.000 1.178 2084 F CA 0.806 58.726 58.000 -0.133 0.000 1.301 2084 F CB 0.604 39.537 39.000 -0.112 0.000 1.175 2084 F HN 0.779 nan 8.300 nan 0.000 0.593 2085 A N 0.742 123.658 122.820 0.161 0.000 3.837 2085 A HA 0.847 5.167 4.320 -0.000 0.000 0.167 2085 A C 0.758 178.344 177.584 0.003 0.000 0.997 2085 A CA -0.137 51.931 52.037 0.052 0.000 0.865 2085 A CB -0.136 18.885 19.000 0.034 0.000 1.484 2085 A HN 1.465 nan 8.150 nan 0.000 0.688 2086 G N -1.054 107.717 108.800 -0.048 0.000 2.574 2086 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.286 2086 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.286 2086 G C 0.610 175.438 174.900 -0.121 0.000 1.212 2086 G CA 0.748 45.750 45.100 -0.163 0.000 0.979 2086 G HN 1.098 nan 8.290 nan 0.000 0.557 2087 H N 1.722 120.795 119.070 0.005 0.000 2.547 2087 H HA 0.121 4.677 4.556 -0.000 0.000 0.272 2087 H C 1.760 177.092 175.328 0.006 0.000 0.989 2087 H CA 1.123 57.178 56.048 0.010 0.000 1.214 2087 H CB 0.052 29.828 29.762 0.023 0.000 1.389 2087 H HN 0.603 nan 8.280 nan 0.000 0.577 2088 R N -0.348 120.201 120.500 0.081 0.000 3.336 2088 R HA -0.126 4.214 4.340 -0.000 0.000 0.260 2088 R C -0.491 175.823 176.300 0.024 0.000 1.032 2088 R CA 0.446 56.571 56.100 0.041 0.000 0.693 2088 R CB -1.680 28.648 30.300 0.047 0.000 1.134 2088 R HN 0.309 nan 8.270 nan 0.000 0.433 2089 A N 0.385 123.229 122.820 0.041 0.000 2.303 2089 A HA 0.617 4.937 4.320 -0.000 0.000 0.320 2089 A C 0.069 177.629 177.584 -0.039 0.000 1.192 2089 A CA -0.501 51.560 52.037 0.039 0.000 0.821 2089 A CB 1.417 20.568 19.000 0.252 0.000 1.188 2089 A HN 0.065 nan 8.150 nan 0.000 0.492 2090 V N 3.152 122.933 119.914 -0.221 0.000 2.347 2090 V HA 0.521 4.641 4.120 -0.000 0.000 0.280 2090 V C -0.963 174.956 176.094 -0.291 0.000 1.021 2090 V CA -0.058 62.121 62.300 -0.201 0.000 0.847 2090 V CB 0.343 31.965 31.823 -0.336 0.000 0.990 2090 V HN 0.722 nan 8.190 nan 0.000 0.444 2091 F N 2.711 122.712 119.950 0.085 0.000 2.540 2091 F HA 0.861 5.388 4.527 -0.000 0.000 0.317 2091 F C 0.784 176.559 175.800 -0.042 0.000 1.104 2091 F CA 0.564 58.585 58.000 0.035 0.000 0.913 2091 F CB 2.226 41.210 39.000 -0.026 0.000 1.170 2091 F HN 0.839 nan 8.300 nan 0.000 0.450 2092 G N 1.920 110.792 108.800 0.120 0.000 2.466 2092 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 2092 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 2092 G C -0.075 174.815 174.900 -0.016 0.000 1.237 2092 G CA -0.169 44.860 45.100 -0.119 0.000 0.954 2092 G HN 0.928 nan 8.290 nan 0.000 0.580 2093 F N -1.495 118.464 119.950 0.015 0.000 2.185 2093 F HA -0.279 4.248 4.527 -0.000 0.000 0.318 2093 F C 2.201 178.047 175.800 0.076 0.000 1.440 2093 F CA 2.024 60.022 58.000 -0.003 0.000 0.920 2093 F CB -1.007 37.916 39.000 -0.128 0.000 4.125 2093 F HN 0.557 nan 8.300 nan 0.000 0.137 2094 R N 1.562 122.250 120.500 0.314 0.000 2.334 2094 R HA 0.363 4.703 4.340 -0.000 0.000 0.220 2094 R C 1.104 177.485 176.300 0.135 0.000 0.917 2094 R CA 0.635 56.847 56.100 0.188 0.000 1.073 2094 R CB 0.111 30.506 30.300 0.159 0.000 1.056 2094 R HN 0.917 nan 8.270 nan 0.000 0.506 2095 G N 1.636 110.527 108.800 0.151 0.000 2.176 2095 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 2095 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 2095 G C 0.416 175.361 174.900 0.076 0.000 1.024 2095 G CA 0.405 45.566 45.100 0.102 0.000 0.755 2095 G HN 0.461 nan 8.290 nan 0.000 0.507 2096 E N -1.202 119.055 120.200 0.094 0.000 2.318 2096 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 2096 E C 2.228 178.852 176.600 0.038 0.000 0.998 2096 E CA 0.909 57.347 56.400 0.063 0.000 0.859 2096 E CB 0.313 30.054 29.700 0.068 0.000 0.812 2096 E HN 0.487 nan 8.360 nan 0.000 0.492 2097 V N -0.015 119.915 119.914 0.026 0.000 2.868 2097 V HA -0.030 4.090 4.120 -0.000 0.000 0.227 2097 V C 0.709 176.701 176.094 -0.170 0.000 1.136 2097 V CA 0.143 62.407 62.300 -0.060 0.000 1.206 2097 V CB 0.056 31.822 31.823 -0.094 0.000 0.997 2097 V HN 0.258 nan 8.190 nan 0.000 0.505 2098 M N 0.272 119.694 119.600 -0.295 0.000 2.297 2098 M HA -0.132 4.348 4.480 -0.000 0.000 0.200 2098 M C 0.170 175.956 176.300 -0.856 0.000 0.414 2098 M CA 1.201 56.181 55.300 -0.534 0.000 0.449 2098 M CB -2.517 30.007 32.600 -0.127 0.000 1.436 2098 M HN 0.822 nan 8.290 nan 0.000 0.912 2099 G N -0.777 107.399 108.800 -1.040 0.000 2.317 2099 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 2099 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 2099 G C -3.333 171.356 174.900 -0.353 0.000 1.287 2099 G CA -0.793 43.928 45.100 -0.630 0.000 0.850 2099 G HN 0.079 nan 8.290 nan 0.000 0.515 2100 P HA 0.525 nan 4.420 nan 0.000 0.269 2100 P C -0.303 176.959 177.300 -0.064 0.000 1.209 2100 P CA 0.474 63.540 63.100 -0.057 0.000 0.776 2100 P CB 1.438 33.133 31.700 -0.008 0.000 0.876 2101 L N 0.000 121.200 121.223 -0.039 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 2101 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502