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 1ejt_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 0.000 176.291 176.300 -0.015 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 6.614 127.175 120.570 -0.016 0.000 2.439 2002 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 2002 I C -2.147 173.963 176.117 -0.012 0.000 1.021 2002 I CA -1.748 59.541 61.300 -0.019 0.000 1.091 2002 I CB 2.522 40.504 38.000 -0.030 0.000 1.242 2002 I HN 0.422 nan 8.210 nan 0.000 0.439 2003 P HA 0.031 nan 4.420 nan 0.000 0.261 2003 P C 0.774 178.074 177.300 -0.000 0.000 1.183 2003 P CA 0.659 63.758 63.100 -0.001 0.000 0.761 2003 P CB 0.437 32.135 31.700 -0.004 0.000 0.785 2004 G N 1.995 110.809 108.800 0.023 0.000 2.225 2004 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 2004 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 2004 G C 0.161 175.094 174.900 0.056 0.000 1.024 2004 G CA 0.290 45.420 45.100 0.050 0.000 0.784 2004 G HN 0.711 nan 8.290 nan 0.000 0.507 2005 E N -0.298 119.928 120.200 0.044 0.000 2.390 2005 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 2005 E C -0.118 176.617 176.600 0.225 0.000 1.076 2005 E CA -0.694 55.728 56.400 0.036 0.000 0.905 2005 E CB 0.798 30.503 29.700 0.009 0.000 0.984 2005 E HN 0.478 nan 8.360 nan 0.000 0.427 2006 Y N 0.098 120.416 120.300 0.030 0.000 2.376 2006 Y HA 0.201 4.751 4.550 -0.000 0.000 0.325 2006 Y C 0.204 176.166 175.900 0.103 0.000 1.199 2006 Y CA -0.940 57.195 58.100 0.059 0.000 1.206 2006 Y CB 1.479 39.967 38.460 0.048 0.000 1.229 2006 Y HN 0.671 nan 8.280 nan 0.000 0.480 2007 H N 1.630 120.791 119.070 0.153 0.000 2.448 2007 H HA 0.345 4.901 4.556 -0.000 0.000 0.237 2007 H C -1.559 173.797 175.328 0.047 0.000 1.391 2007 H CA -0.619 55.477 56.048 0.080 0.000 1.477 2007 H CB 0.381 30.172 29.762 0.048 0.000 1.520 2007 H HN 0.363 nan 8.280 nan 0.000 0.502 2008 V N 4.868 124.913 119.914 0.219 0.000 2.508 2008 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 2008 V C 0.376 176.503 176.094 0.055 0.000 1.041 2008 V CA -0.214 62.140 62.300 0.090 0.000 1.016 2008 V CB 0.582 32.472 31.823 0.110 0.000 0.984 2008 V HN 0.653 nan 8.190 nan 0.000 0.478 2009 K N 7.344 127.728 120.400 -0.026 0.000 2.298 2009 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 2009 K C -2.162 174.437 176.600 -0.000 0.000 1.032 2009 K CA -1.172 55.091 56.287 -0.041 0.000 0.958 2009 K CB 0.477 32.931 32.500 -0.077 0.000 0.978 2009 K HN 0.504 nan 8.250 nan 0.000 0.472 2010 P HA 0.214 nan 4.420 nan 0.000 0.269 2010 P C 0.143 177.448 177.300 0.008 0.000 1.215 2010 P CA 0.102 63.213 63.100 0.019 0.000 0.780 2010 P CB 0.870 32.585 31.700 0.024 0.000 0.898 2011 G N 0.739 109.545 108.800 0.010 0.000 2.302 2011 G HA2 0.116 4.076 3.960 -0.000 0.000 0.276 2011 G HA3 0.116 4.076 3.960 -0.000 0.000 0.276 2011 G C -1.907 172.997 174.900 0.007 0.000 1.316 2011 G CA -0.722 44.382 45.100 0.006 0.000 0.988 2011 G HN 0.620 nan 8.290 nan 0.000 0.479 2012 Q N -1.095 118.708 119.800 0.005 0.000 2.544 2012 Q HA 0.694 5.034 4.340 -0.000 0.000 0.291 2012 Q C -1.029 174.974 176.000 0.004 0.000 1.068 2012 Q CA -1.061 54.746 55.803 0.006 0.000 0.785 2012 Q CB 2.637 31.378 28.738 0.005 0.000 1.481 2012 Q HN 0.484 nan 8.270 nan 0.000 0.430 2013 I N 1.102 121.676 120.570 0.006 0.000 2.433 2013 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 2013 I C -0.493 175.628 176.117 0.007 0.000 1.001 2013 I CA -0.617 60.687 61.300 0.006 0.000 1.119 2013 I CB 1.399 39.404 38.000 0.009 0.000 1.289 2013 I HN 0.661 nan 8.210 nan 0.000 0.438 2014 A N 7.861 130.684 122.820 0.006 0.000 2.276 2014 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 2014 A C -0.289 177.300 177.584 0.009 0.000 1.235 2014 A CA -0.418 51.622 52.037 0.005 0.000 0.867 2014 A CB 0.336 19.338 19.000 0.003 0.000 1.137 2014 A HN 0.688 nan 8.150 nan 0.000 0.527 2015 L N 1.995 123.224 121.223 0.010 0.000 2.325 2015 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 2015 L C 0.244 177.121 176.870 0.012 0.000 1.054 2015 L CA -0.676 54.173 54.840 0.016 0.000 0.804 2015 L CB 0.718 42.789 42.059 0.021 0.000 1.200 2015 L HN 0.944 nan 8.230 nan 0.000 0.436 2016 N N -0.110 118.601 118.700 0.018 0.000 2.705 2016 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 2016 N C -0.236 175.278 175.510 0.007 0.000 1.008 2016 N CA 0.710 53.768 53.050 0.014 0.000 0.742 2016 N CB -1.088 37.401 38.487 0.004 0.000 0.906 2016 N HN 0.865 nan 8.380 nan 0.000 0.541 2017 T N -2.815 111.744 114.554 0.008 0.000 2.918 2017 T HA 0.450 4.800 4.350 -0.000 0.000 0.302 2017 T C 1.507 176.210 174.700 0.005 0.000 1.045 2017 T CA 0.023 62.126 62.100 0.006 0.000 1.114 2017 T CB 1.697 70.568 68.868 0.005 0.000 0.965 2017 T HN 0.870 nan 8.240 nan 0.000 0.540 2018 G N 2.089 110.892 108.800 0.004 0.000 2.153 2018 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 2018 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 2018 G C 0.123 175.025 174.900 0.003 0.000 0.994 2018 G CA -0.119 44.983 45.100 0.004 0.000 0.698 2018 G HN 0.907 nan 8.290 nan 0.000 0.521 2019 R N -0.175 120.327 120.500 0.002 0.000 2.711 2019 R HA 0.728 5.068 4.340 -0.000 0.000 0.284 2019 R C 0.403 176.708 176.300 0.008 0.000 0.968 2019 R CA -0.161 55.936 56.100 -0.004 0.000 0.924 2019 R CB 1.584 31.877 30.300 -0.013 0.000 1.162 2019 R HN 0.605 nan 8.270 nan 0.000 0.465 2020 A N 1.673 124.499 122.820 0.010 0.000 2.477 2020 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 2020 A C 0.414 178.084 177.584 0.143 0.000 1.078 2020 A CA 0.125 52.200 52.037 0.063 0.000 0.770 2020 A CB 0.050 19.093 19.000 0.072 0.000 1.011 2020 A HN 0.787 nan 8.150 nan 0.000 0.494 2021 T N -1.573 113.069 114.554 0.145 0.000 2.901 2021 T HA 0.710 5.060 4.350 -0.000 0.000 0.293 2021 T C -0.387 174.336 174.700 0.039 0.000 1.084 2021 T CA -0.208 61.973 62.100 0.135 0.000 1.008 2021 T CB 0.986 69.875 68.868 0.034 0.000 1.170 2021 T HN 2.047 nan 8.240 nan 0.000 0.509 2022 C N 0.336 119.577 119.300 -0.098 0.000 3.241 2022 C HA 0.815 5.274 4.460 -0.000 0.000 0.348 2022 C C -1.070 173.795 174.990 -0.208 0.000 1.180 2022 C CA -1.087 57.815 59.018 -0.194 0.000 1.273 2022 C CB 0.917 28.439 27.740 -0.364 0.000 1.620 2022 C HN 1.199 nan 8.230 nan 0.000 0.510 2023 R N 1.720 122.127 120.500 -0.155 0.000 2.460 2023 R HA 0.831 5.171 4.340 -0.000 0.000 0.303 2023 R C -0.541 175.683 176.300 -0.127 0.000 0.968 2023 R CA -0.540 55.475 56.100 -0.140 0.000 0.889 2023 R CB 2.032 32.277 30.300 -0.091 0.000 1.123 2023 R HN 1.113 nan 8.270 nan 0.000 0.455 2024 V N -0.953 118.881 119.914 -0.133 0.000 2.925 2024 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 2024 V C -0.375 175.703 176.094 -0.027 0.000 1.104 2024 V CA -1.012 61.247 62.300 -0.068 0.000 0.954 2024 V CB 2.119 33.909 31.823 -0.055 0.000 1.022 2024 V HN 0.404 nan 8.190 nan 0.000 0.427 2025 V N 4.223 124.160 119.914 0.037 0.000 2.432 2025 V HA 0.545 4.665 4.120 -0.000 0.000 0.275 2025 V C 0.120 176.291 176.094 0.128 0.000 1.043 2025 V CA -0.169 62.173 62.300 0.070 0.000 0.925 2025 V CB 1.261 33.124 31.823 0.067 0.000 0.985 2025 V HN 0.790 nan 8.190 nan 0.000 0.466 2026 V N 4.451 124.452 119.914 0.145 0.000 2.628 2026 V HA 0.582 4.701 4.120 -0.000 0.000 0.306 2026 V C -0.301 175.901 176.094 0.181 0.000 1.045 2026 V CA -0.692 61.699 62.300 0.151 0.000 0.905 2026 V CB 1.966 33.801 31.823 0.020 0.000 0.997 2026 V HN 0.958 nan 8.190 nan 0.000 0.436 2027 E N 2.805 123.104 120.200 0.165 0.000 2.263 2027 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 2027 E C -1.033 175.682 176.600 0.193 0.000 0.884 2027 E CA -0.724 55.792 56.400 0.195 0.000 0.766 2027 E CB 1.420 31.264 29.700 0.240 0.000 1.196 2027 E HN 0.674 nan 8.360 nan 0.000 0.416 2028 N N 2.891 121.669 118.700 0.130 0.000 2.402 2028 N HA 0.053 4.793 4.740 -0.000 0.000 0.252 2028 N C -0.418 175.141 175.510 0.083 0.000 1.118 2028 N CA 0.285 53.389 53.050 0.090 0.000 0.945 2028 N CB 0.431 38.981 38.487 0.105 0.000 1.147 2028 N HN 0.545 nan 8.380 nan 0.000 0.495 2029 H N 0.805 119.875 119.070 -0.001 0.000 2.539 2029 H HA 0.297 4.853 4.556 -0.000 0.000 0.269 2029 H C 1.117 176.445 175.328 -0.000 0.000 0.980 2029 H CA 0.281 56.330 56.048 0.002 0.000 1.152 2029 H CB 0.272 30.030 29.762 -0.006 0.000 1.407 2029 H HN 0.554 nan 8.280 nan 0.000 0.564 2030 G N -0.039 108.812 108.800 0.086 0.000 2.580 2030 G HA2 0.092 4.052 3.960 -0.000 0.000 0.278 2030 G HA3 0.092 4.052 3.960 -0.000 0.000 0.278 2030 G C 0.300 175.218 174.900 0.029 0.000 1.212 2030 G CA -0.198 44.931 45.100 0.048 0.000 0.939 2030 G HN 0.384 nan 8.290 nan 0.000 0.513 2031 D N -1.562 118.852 120.400 0.023 0.000 2.349 2031 D HA 0.078 4.718 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 -0.056 53.954 54.000 0.016 0.000 0.847 2031 D CB 0.423 41.231 40.800 0.013 0.000 0.933 2031 D HN 0.232 nan 8.370 nan 0.000 0.513 2032 R N 0.670 121.184 120.500 0.022 0.000 2.744 2032 R HA 0.478 4.818 4.340 -0.000 0.000 0.279 2032 R C -2.622 173.698 176.300 0.034 0.000 0.977 2032 R CA -1.900 54.214 56.100 0.024 0.000 0.906 2032 R CB 2.197 32.508 30.300 0.019 0.000 1.197 2032 R HN -0.036 nan 8.270 nan 0.000 0.463 2033 P HA 0.119 nan 4.420 nan 0.000 0.269 2033 P C -0.730 176.606 177.300 0.061 0.000 1.209 2033 P CA 0.251 63.386 63.100 0.059 0.000 0.776 2033 P CB 0.905 32.634 31.700 0.048 0.000 0.876 2034 I N 1.629 122.260 120.570 0.101 0.000 2.499 2034 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 2034 I C 0.063 176.283 176.117 0.172 0.000 1.048 2034 I CA -0.624 60.728 61.300 0.086 0.000 1.062 2034 I CB 2.331 40.346 38.000 0.025 0.000 1.238 2034 I HN 0.308 nan 8.210 nan 0.000 0.426 2035 Q N 5.316 125.179 119.800 0.105 0.000 2.333 2035 Q HA 0.666 5.006 4.340 -0.000 0.000 0.267 2035 Q C -1.763 174.289 176.000 0.086 0.000 1.012 2035 Q CA -0.650 55.228 55.803 0.125 0.000 0.824 2035 Q CB 2.493 31.274 28.738 0.072 0.000 1.290 2035 Q HN 0.518 nan 8.270 nan 0.000 0.449 2036 V N 2.765 122.773 119.914 0.156 0.000 2.513 2036 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 2036 V C 0.556 176.749 176.094 0.165 0.000 1.035 2036 V CA -0.609 61.760 62.300 0.115 0.000 0.889 2036 V CB 1.580 33.533 31.823 0.217 0.000 0.988 2036 V HN 0.893 nan 8.190 nan 0.000 0.440 2037 G N 1.677 110.585 108.800 0.181 0.000 2.537 2037 G HA2 0.384 4.344 3.960 -0.000 0.000 0.273 2037 G HA3 0.384 4.344 3.960 -0.000 0.000 0.273 2037 G C 1.136 176.208 174.900 0.287 0.000 1.189 2037 G CA 0.315 45.554 45.100 0.233 0.000 0.881 2037 G HN 0.949 nan 8.290 nan 0.000 0.535 2038 S N -0.397 115.467 115.700 0.272 0.000 2.383 2038 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 2038 S C 1.524 176.262 174.600 0.229 0.000 1.030 2038 S CA 1.784 60.133 58.200 0.249 0.000 1.002 2038 S CB -0.335 63.042 63.200 0.295 0.000 0.829 2038 S HN 0.620 nan 8.310 nan 0.000 0.467 2039 H N -1.056 118.190 119.070 0.294 0.000 2.594 2039 H HA 0.406 4.962 4.556 -0.000 0.000 0.279 2039 H C -0.430 175.215 175.328 0.529 0.000 1.042 2039 H CA -0.798 55.483 56.048 0.389 0.000 1.177 2039 H CB -0.216 29.739 29.762 0.322 0.000 1.524 2039 H HN 0.539 nan 8.280 nan 0.000 0.537 2040 Y N 1.677 122.247 120.300 0.450 0.000 2.425 2040 Y HA 0.005 4.555 4.550 -0.000 0.000 0.331 2040 Y C 0.749 176.816 175.900 0.279 0.000 1.157 2040 Y CA -0.284 58.087 58.100 0.453 0.000 1.372 2040 Y CB 0.280 38.949 38.460 0.348 0.000 1.253 2040 Y HN 0.288 nan 8.280 nan 0.000 0.536 2041 H N 7.458 126.202 119.070 -0.543 0.000 3.215 2041 H HA -0.084 4.471 4.556 -0.000 0.000 0.253 2041 H C 0.557 175.860 175.328 -0.041 0.000 1.102 2041 H CA 0.024 55.821 56.048 -0.419 0.000 1.482 2041 H CB 0.101 29.203 29.762 -1.099 0.000 1.542 2041 H HN 0.962 nan 8.280 nan 0.000 0.498 2042 F N 4.434 124.331 119.950 -0.088 0.000 2.154 2042 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 2042 F C 2.362 178.142 175.800 -0.034 0.000 1.087 2042 F CA 1.674 59.652 58.000 -0.038 0.000 1.274 2042 F CB -0.271 38.662 39.000 -0.111 0.000 1.009 2042 F HN 0.721 nan 8.300 nan 0.000 0.485 2043 A N -0.777 121.885 122.820 -0.263 0.000 2.125 2043 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 2043 A C 1.699 179.150 177.584 -0.222 0.000 1.156 2043 A CA 1.632 53.548 52.037 -0.201 0.000 0.671 2043 A CB -0.619 18.194 19.000 -0.312 0.000 0.794 2043 A HN 0.557 nan 8.150 nan 0.000 0.459 2044 E N 0.025 120.067 120.200 -0.262 0.000 2.569 2044 E HA 0.194 4.544 4.350 -0.000 0.000 0.205 2044 E C 0.212 176.940 176.600 0.214 0.000 1.006 2044 E CA -0.194 56.202 56.400 -0.007 0.000 0.985 2044 E CB 0.442 30.171 29.700 0.048 0.000 1.060 2044 E HN 0.558 nan 8.360 nan 0.000 0.460 2045 V N -0.819 119.150 119.914 0.092 0.000 3.441 2045 V HA 0.108 4.228 4.120 -0.000 0.000 0.300 2045 V C 0.712 176.766 176.094 -0.067 0.000 1.091 2045 V CA -1.127 61.135 62.300 -0.063 0.000 1.099 2045 V CB 0.530 32.087 31.823 -0.444 0.000 1.138 2045 V HN 0.104 nan 8.190 nan 0.000 0.471 2046 N N 2.051 120.677 118.700 -0.124 0.000 2.301 2046 N HA 0.015 4.755 4.740 -0.000 0.000 0.267 2046 N C -1.637 173.828 175.510 -0.074 0.000 1.304 2046 N CA -0.699 52.304 53.050 -0.078 0.000 0.851 2046 N CB 0.873 39.306 38.487 -0.091 0.000 1.070 2046 N HN 0.513 nan 8.380 nan 0.000 0.483 2047 P HA -0.119 nan 4.420 nan 0.000 0.220 2047 P C 0.609 177.864 177.300 -0.075 0.000 1.144 2047 P CA 1.262 64.318 63.100 -0.075 0.000 0.800 2047 P CB 0.126 31.794 31.700 -0.054 0.000 0.772 2048 A N -1.123 121.668 122.820 -0.049 0.000 2.067 2048 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 2048 A C 1.069 178.647 177.584 -0.011 0.000 1.158 2048 A CA 0.610 52.636 52.037 -0.019 0.000 0.661 2048 A CB -0.995 18.006 19.000 0.001 0.000 0.801 2048 A HN 0.150 nan 8.150 nan 0.000 0.452 2049 L N 0.927 122.121 121.223 -0.049 0.000 2.315 2049 L HA 0.179 4.519 4.340 -0.000 0.000 0.283 2049 L C 0.434 177.341 176.870 0.063 0.000 1.089 2049 L CA -0.202 54.622 54.840 -0.027 0.000 0.833 2049 L CB 0.783 42.749 42.059 -0.156 0.000 1.170 2049 L HN 0.193 nan 8.230 nan 0.000 0.442 2050 K N 5.925 126.371 120.400 0.075 0.000 2.234 2050 K HA 0.548 4.868 4.320 -0.000 0.000 0.277 2050 K C -1.041 175.667 176.600 0.181 0.000 1.038 2050 K CA -0.303 55.971 56.287 -0.022 0.000 0.888 2050 K CB 0.722 33.100 32.500 -0.203 0.000 1.091 2050 K HN 0.459 nan 8.250 nan 0.000 0.467 2051 F N -0.057 119.849 119.950 -0.072 0.000 2.926 2051 F HA 0.216 4.742 4.527 -0.000 0.000 0.321 2051 F C -1.210 174.570 175.800 -0.033 0.000 1.168 2051 F CA -1.392 56.593 58.000 -0.025 0.000 0.890 2051 F CB 0.576 39.594 39.000 0.030 0.000 1.357 2051 F HN 0.261 nan 8.300 nan 0.000 0.468 2052 D N 1.601 122.080 120.400 0.131 0.000 2.416 2052 D HA 0.225 4.865 4.640 -0.000 0.000 0.240 2052 D C 1.090 177.377 176.300 -0.022 0.000 1.250 2052 D CA 0.040 54.037 54.000 -0.005 0.000 0.967 2052 D CB 0.554 41.386 40.800 0.055 0.000 1.059 2052 D HN 0.512 nan 8.370 nan 0.000 0.512 2053 R N 2.364 122.647 120.500 -0.362 0.000 2.105 2053 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 2053 R C 1.809 178.085 176.300 -0.040 0.000 1.135 2053 R CA 0.817 56.737 56.100 -0.300 0.000 0.967 2053 R CB -0.209 29.843 30.300 -0.415 0.000 0.861 2053 R HN 0.584 nan 8.270 nan 0.000 0.442 2054 Q N 0.766 120.539 119.800 -0.046 0.000 2.096 2054 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 2054 Q C 2.132 178.157 176.000 0.042 0.000 0.982 2054 Q CA 1.921 57.725 55.803 0.002 0.000 0.850 2054 Q CB 0.065 28.795 28.738 -0.014 0.000 0.901 2054 Q HN 0.189 nan 8.270 nan 0.000 0.422 2055 Q N -0.279 119.540 119.800 0.031 0.000 2.172 2055 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 2055 Q C 1.436 177.411 176.000 -0.042 0.000 0.964 2055 Q CA 1.530 57.327 55.803 -0.009 0.000 0.855 2055 Q CB -0.249 28.465 28.738 -0.041 0.000 0.918 2055 Q HN 0.377 nan 8.270 nan 0.000 0.444 2056 A N -0.019 122.853 122.820 0.086 0.000 2.235 2056 A HA 0.450 4.770 4.320 -0.000 0.000 0.208 2056 A C 0.928 178.678 177.584 0.277 0.000 1.172 2056 A CA 0.462 52.589 52.037 0.150 0.000 0.786 2056 A CB -0.777 18.490 19.000 0.445 0.000 0.804 2056 A HN 0.437 nan 8.150 nan 0.000 0.479 2057 A N -0.352 122.630 122.820 0.270 0.000 2.515 2057 A HA 0.444 4.764 4.320 -0.000 0.000 0.263 2057 A C 1.533 179.368 177.584 0.420 0.000 1.096 2057 A CA 0.554 52.796 52.037 0.342 0.000 0.769 2057 A CB -0.895 18.238 19.000 0.220 0.000 1.040 2057 A HN 1.925 nan 8.150 nan 0.000 0.505 2058 G N 1.155 110.232 108.800 0.462 0.000 2.136 2058 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 2058 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 2058 G C -0.167 174.576 174.900 -0.261 0.000 0.989 2058 G CA 0.665 45.851 45.100 0.143 0.000 0.682 2058 G HN 0.813 nan 8.290 nan 0.000 0.522 2059 Y N -0.256 119.921 120.300 -0.204 0.000 2.598 2059 Y HA 0.793 5.342 4.550 -0.000 0.000 0.340 2059 Y C 0.771 176.327 175.900 -0.573 0.000 1.038 2059 Y CA -0.725 57.120 58.100 -0.425 0.000 1.100 2059 Y CB 1.601 39.943 38.460 -0.196 0.000 1.281 2059 Y HN 0.459 nan 8.280 nan 0.000 0.488 2060 R N 0.372 120.642 120.500 -0.382 0.000 2.817 2060 R HA 0.671 5.011 4.340 -0.000 0.000 0.268 2060 R C -1.986 174.212 176.300 -0.170 0.000 1.027 2060 R CA -1.073 54.883 56.100 -0.239 0.000 0.928 2060 R CB 1.024 31.143 30.300 -0.301 0.000 1.228 2060 R HN 0.582 nan 8.270 nan 0.000 0.469 2061 L N 1.794 122.951 121.223 -0.110 0.000 2.455 2061 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 2061 L C 0.298 177.098 176.870 -0.116 0.000 1.174 2061 L CA -0.280 54.468 54.840 -0.153 0.000 0.869 2061 L CB 0.331 42.352 42.059 -0.063 0.000 1.130 2061 L HN 0.639 nan 8.230 nan 0.000 0.474 2062 N N 5.882 124.512 118.700 -0.116 0.000 3.050 2062 N HA 0.249 4.989 4.740 -0.000 0.000 0.289 2062 N C -0.792 174.688 175.510 -0.051 0.000 1.209 2062 N CA -0.142 52.862 53.050 -0.076 0.000 1.154 2062 N CB -0.310 38.139 38.487 -0.065 0.000 1.444 2062 N HN 0.482 nan 8.380 nan 0.000 0.529 2063 I N -2.447 118.105 120.570 -0.030 0.000 3.042 2063 I HA 0.696 4.866 4.170 -0.000 0.000 0.310 2063 I C -2.517 173.620 176.117 0.033 0.000 1.117 2063 I CA -2.884 58.415 61.300 -0.002 0.000 1.003 2063 I CB 1.619 39.620 38.000 0.003 0.000 1.228 2063 I HN -0.091 nan 8.210 nan 0.000 0.443 2064 P HA 0.076 nan 4.420 nan 0.000 0.264 2064 P C -0.378 176.987 177.300 0.109 0.000 1.183 2064 P CA 0.075 63.214 63.100 0.065 0.000 0.763 2064 P CB 0.458 32.187 31.700 0.048 0.000 0.807 2065 A N 3.497 126.407 122.820 0.150 0.000 2.567 2065 A HA 0.387 4.707 4.320 -0.000 0.000 0.240 2065 A C 1.607 179.272 177.584 0.135 0.000 1.053 2065 A CA 0.850 53.017 52.037 0.216 0.000 0.755 2065 A CB -1.230 17.887 19.000 0.195 0.000 0.978 2065 A HN 0.902 nan 8.150 nan 0.000 0.507 2066 G N 1.588 110.478 108.800 0.149 0.000 2.195 2066 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 2066 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 2066 G C 0.617 175.575 174.900 0.098 0.000 0.984 2066 G CA 1.062 46.223 45.100 0.103 0.000 0.633 2066 G HN 2.048 nan 8.290 nan 0.000 0.525 2067 T N -1.703 112.912 114.554 0.102 0.000 2.884 2067 T HA 0.942 5.292 4.350 -0.000 0.000 0.277 2067 T C 0.182 174.935 174.700 0.089 0.000 0.976 2067 T CA 0.561 62.707 62.100 0.076 0.000 0.956 2067 T CB 2.252 71.152 68.868 0.054 0.000 1.113 2067 T HN 1.922 nan 8.240 nan 0.000 0.554 2068 A N -0.242 122.616 122.820 0.062 0.000 2.593 2068 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 2068 A C -1.297 176.302 177.584 0.025 0.000 1.126 2068 A CA -0.839 51.239 52.037 0.069 0.000 0.695 2068 A CB 1.550 20.596 19.000 0.077 0.000 1.290 2068 A HN 0.869 nan 8.150 nan 0.000 0.414 2069 V N 1.069 121.003 119.914 0.033 0.000 2.448 2069 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 2069 V C 0.131 176.165 176.094 -0.101 0.000 1.025 2069 V CA -0.547 61.703 62.300 -0.084 0.000 0.859 2069 V CB 1.539 33.302 31.823 -0.099 0.000 0.988 2069 V HN 0.897 nan 8.190 nan 0.000 0.431 2070 R N 3.564 123.934 120.500 -0.217 0.000 2.460 2070 R HA 0.632 4.972 4.340 -0.000 0.000 0.303 2070 R C -1.751 174.366 176.300 -0.304 0.000 0.968 2070 R CA -0.471 55.556 56.100 -0.121 0.000 0.889 2070 R CB 1.118 31.384 30.300 -0.056 0.000 1.123 2070 R HN 0.560 nan 8.270 nan 0.000 0.455 2071 F N 3.135 123.090 119.950 0.009 0.000 2.434 2071 F HA 0.291 4.818 4.527 -0.000 0.000 0.355 2071 F C 0.222 176.025 175.800 0.006 0.000 1.115 2071 F CA -0.852 57.155 58.000 0.011 0.000 1.010 2071 F CB 1.482 40.494 39.000 0.020 0.000 1.234 2071 F HN 0.308 nan 8.300 nan 0.000 0.439 2072 E N 3.194 123.469 120.200 0.125 0.000 2.371 2072 E HA 0.205 4.555 4.350 -0.000 0.000 0.257 2072 E C -2.401 174.252 176.600 0.087 0.000 1.134 2072 E CA -2.043 54.405 56.400 0.080 0.000 0.919 2072 E CB 0.285 30.006 29.700 0.035 0.000 1.025 2072 E HN 0.205 nan 8.360 nan 0.000 0.438 2073 P HA -0.019 nan 4.420 nan 0.000 0.261 2073 P C 0.624 177.933 177.300 0.015 0.000 1.183 2073 P CA 1.299 64.419 63.100 0.034 0.000 0.761 2073 P CB 0.249 31.960 31.700 0.019 0.000 0.785 2074 G N 2.005 110.801 108.800 -0.006 0.000 2.205 2074 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 2074 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 2074 G C 0.317 175.215 174.900 -0.002 0.000 0.980 2074 G CA -0.113 44.958 45.100 -0.048 0.000 0.632 2074 G HN 0.628 nan 8.290 nan 0.000 0.533 2075 Q N 0.662 120.499 119.800 0.061 0.000 2.311 2075 Q HA 0.484 4.824 4.340 -0.000 0.000 0.272 2075 Q C 0.136 176.232 176.000 0.160 0.000 1.012 2075 Q CA 0.176 56.038 55.803 0.098 0.000 0.891 2075 Q CB 0.358 29.166 28.738 0.116 0.000 1.201 2075 Q HN 0.414 nan 8.270 nan 0.000 0.391 2076 K N 3.529 124.001 120.400 0.120 0.000 2.345 2076 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 2076 K C -1.449 175.225 176.600 0.124 0.000 0.934 2076 K CA -0.733 55.638 56.287 0.141 0.000 0.801 2076 K CB 1.021 33.573 32.500 0.087 0.000 1.137 2076 K HN 0.784 nan 8.250 nan 0.000 0.424 2077 R N 1.134 121.734 120.500 0.166 0.000 2.664 2077 R HA 0.243 4.583 4.340 -0.000 0.000 0.266 2077 R C -1.647 174.712 176.300 0.099 0.000 1.046 2077 R CA -1.079 55.077 56.100 0.094 0.000 0.885 2077 R CB 1.077 31.388 30.300 0.018 0.000 1.254 2077 R HN 0.509 nan 8.270 nan 0.000 0.465 2078 E N 2.031 122.249 120.200 0.030 0.000 2.200 2078 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 2078 E C -0.653 175.924 176.600 -0.039 0.000 1.015 2078 E CA -0.924 55.476 56.400 -0.000 0.000 0.819 2078 E CB 1.631 31.322 29.700 -0.016 0.000 1.081 2078 E HN 0.494 nan 8.360 nan 0.000 0.397 2079 V N 1.089 120.954 119.914 -0.082 0.000 2.864 2079 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 2079 V C -0.538 175.435 176.094 -0.202 0.000 1.073 2079 V CA -0.946 61.264 62.300 -0.150 0.000 0.956 2079 V CB 1.743 33.439 31.823 -0.212 0.000 1.023 2079 V HN 0.797 nan 8.190 nan 0.000 0.435 2080 E N 2.431 122.518 120.200 -0.188 0.000 2.166 2080 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 2080 E C -1.348 175.124 176.600 -0.214 0.000 0.941 2080 E CA -0.733 55.563 56.400 -0.174 0.000 0.784 2080 E CB 1.638 31.273 29.700 -0.109 0.000 1.115 2080 E HN 0.794 nan 8.360 nan 0.000 0.399 2081 L N 3.424 124.516 121.223 -0.218 0.000 2.322 2081 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 2081 L C -0.615 176.275 176.870 0.032 0.000 1.012 2081 L CA -1.236 53.503 54.840 -0.168 0.000 0.815 2081 L CB 1.846 43.746 42.059 -0.264 0.000 1.295 2081 L HN 0.352 nan 8.230 nan 0.000 0.438 2082 V N 0.936 120.898 119.914 0.080 0.000 2.789 2082 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 2082 V C -0.175 175.853 176.094 -0.110 0.000 1.073 2082 V CA -0.500 61.834 62.300 0.057 0.000 0.921 2082 V CB 1.999 33.800 31.823 -0.037 0.000 1.009 2082 V HN 0.887 nan 8.190 nan 0.000 0.426 2083 A N 5.416 128.031 122.820 -0.341 0.000 2.407 2083 A HA 0.608 4.928 4.320 -0.000 0.000 0.248 2083 A C -0.285 177.115 177.584 -0.307 0.000 1.082 2083 A CA -0.086 51.518 52.037 -0.722 0.000 0.785 2083 A CB -0.048 18.514 19.000 -0.730 0.000 1.020 2083 A HN 0.681 nan 8.150 nan 0.000 0.489 2084 F N 0.448 120.244 119.950 -0.256 0.000 2.490 2084 F HA 0.401 4.928 4.527 -0.000 0.000 0.336 2084 F C 1.037 176.772 175.800 -0.108 0.000 1.178 2084 F CA 0.746 58.669 58.000 -0.129 0.000 1.301 2084 F CB 0.606 39.545 39.000 -0.102 0.000 1.175 2084 F HN 0.779 nan 8.300 nan 0.000 0.593 2085 A N 0.655 123.576 122.820 0.168 0.000 3.509 2085 A HA 0.846 5.166 4.320 -0.000 0.000 0.188 2085 A C 0.725 178.311 177.584 0.005 0.000 1.116 2085 A CA -0.143 51.927 52.037 0.055 0.000 0.859 2085 A CB -0.030 18.992 19.000 0.036 0.000 1.471 2085 A HN 1.473 nan 8.150 nan 0.000 0.606 2086 G N -1.022 107.749 108.800 -0.049 0.000 2.583 2086 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 2086 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 2086 G C 0.613 175.436 174.900 -0.128 0.000 1.203 2086 G CA 0.733 45.733 45.100 -0.166 0.000 0.987 2086 G HN 1.106 nan 8.290 nan 0.000 0.554 2087 H N 1.816 120.889 119.070 0.005 0.000 2.548 2087 H HA 0.134 4.690 4.556 -0.000 0.000 0.268 2087 H C 1.699 177.033 175.328 0.009 0.000 0.975 2087 H CA 1.067 57.122 56.048 0.012 0.000 1.195 2087 H CB 0.076 29.852 29.762 0.023 0.000 1.397 2087 H HN 0.598 nan 8.280 nan 0.000 0.572 2088 R N -0.224 120.327 120.500 0.086 0.000 3.336 2088 R HA -0.128 4.212 4.340 -0.000 0.000 0.260 2088 R C -0.537 175.784 176.300 0.035 0.000 1.032 2088 R CA 0.452 56.582 56.100 0.050 0.000 0.693 2088 R CB -1.654 28.679 30.300 0.056 0.000 1.134 2088 R HN 0.308 nan 8.270 nan 0.000 0.433 2089 A N 0.442 123.289 122.820 0.046 0.000 2.304 2089 A HA 0.596 4.916 4.320 -0.000 0.000 0.314 2089 A C 0.066 177.638 177.584 -0.019 0.000 1.187 2089 A CA -0.522 51.545 52.037 0.049 0.000 0.810 2089 A CB 1.378 20.531 19.000 0.254 0.000 1.183 2089 A HN 0.072 nan 8.150 nan 0.000 0.487 2090 V N 3.135 122.931 119.914 -0.197 0.000 2.370 2090 V HA 0.507 4.627 4.120 -0.000 0.000 0.279 2090 V C -0.911 175.024 176.094 -0.266 0.000 1.029 2090 V CA -0.008 62.186 62.300 -0.176 0.000 0.870 2090 V CB 0.213 31.849 31.823 -0.311 0.000 0.984 2090 V HN 0.708 nan 8.190 nan 0.000 0.451 2091 F N 2.862 122.855 119.950 0.071 0.000 2.547 2091 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 2091 F C 0.751 176.499 175.800 -0.087 0.000 1.121 2091 F CA 0.549 58.557 58.000 0.014 0.000 0.911 2091 F CB 2.200 41.175 39.000 -0.042 0.000 1.179 2091 F HN 0.846 nan 8.300 nan 0.000 0.443 2092 G N 2.039 110.893 108.800 0.091 0.000 2.445 2092 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.212 2092 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.212 2092 G C -0.070 174.810 174.900 -0.033 0.000 1.217 2092 G CA -0.185 44.828 45.100 -0.145 0.000 1.002 2092 G HN 0.897 nan 8.290 nan 0.000 0.574 2093 F N -1.423 118.532 119.950 0.008 0.000 2.185 2093 F HA -0.284 4.243 4.527 -0.000 0.000 0.318 2093 F C 2.193 178.041 175.800 0.079 0.000 1.440 2093 F CA 2.042 60.038 58.000 -0.008 0.000 0.920 2093 F CB -0.986 37.938 39.000 -0.127 0.000 4.125 2093 F HN 0.553 nan 8.300 nan 0.000 0.137 2094 R N 1.542 122.235 120.500 0.323 0.000 2.359 2094 R HA 0.368 4.708 4.340 -0.000 0.000 0.231 2094 R C 1.084 177.468 176.300 0.140 0.000 0.913 2094 R CA 0.606 56.823 56.100 0.195 0.000 1.075 2094 R CB 0.214 30.615 30.300 0.167 0.000 1.087 2094 R HN 0.905 nan 8.270 nan 0.000 0.515 2095 G N 1.700 110.593 108.800 0.155 0.000 2.198 2095 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 2095 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 2095 G C 0.430 175.377 174.900 0.078 0.000 1.025 2095 G CA 0.468 45.630 45.100 0.103 0.000 0.769 2095 G HN 0.464 nan 8.290 nan 0.000 0.507 2096 E N -1.245 119.014 120.200 0.098 0.000 2.318 2096 E HA 0.180 4.529 4.350 -0.000 0.000 0.193 2096 E C 2.241 178.866 176.600 0.042 0.000 0.998 2096 E CA 0.901 57.342 56.400 0.067 0.000 0.859 2096 E CB 0.296 30.041 29.700 0.075 0.000 0.812 2096 E HN 0.491 nan 8.360 nan 0.000 0.492 2097 V N -0.041 119.891 119.914 0.029 0.000 2.868 2097 V HA -0.036 4.084 4.120 -0.000 0.000 0.227 2097 V C 0.704 176.697 176.094 -0.169 0.000 1.136 2097 V CA 0.164 62.430 62.300 -0.056 0.000 1.206 2097 V CB 0.063 31.835 31.823 -0.085 0.000 0.997 2097 V HN 0.261 nan 8.190 nan 0.000 0.505 2098 M N 0.249 119.676 119.600 -0.288 0.000 2.360 2098 M HA -0.137 4.343 4.480 -0.000 0.000 0.202 2098 M C 0.187 175.977 176.300 -0.850 0.000 0.390 2098 M CA 1.223 56.210 55.300 -0.521 0.000 0.470 2098 M CB -2.521 29.999 32.600 -0.132 0.000 1.637 2098 M HN 0.793 nan 8.290 nan 0.000 0.885 2099 G N -0.866 107.320 108.800 -1.024 0.000 2.321 2099 G HA2 0.558 4.517 3.960 -0.000 0.000 0.296 2099 G HA3 0.558 4.517 3.960 -0.000 0.000 0.296 2099 G C -3.338 171.348 174.900 -0.357 0.000 1.287 2099 G CA -0.758 43.959 45.100 -0.638 0.000 0.846 2099 G HN 0.085 nan 8.290 nan 0.000 0.508 2100 P HA 0.554 nan 4.420 nan 0.000 0.269 2100 P C -0.331 176.935 177.300 -0.057 0.000 1.209 2100 P CA 0.414 63.483 63.100 -0.052 0.000 0.776 2100 P CB 1.561 33.258 31.700 -0.004 0.000 0.876 2101 L N 0.000 121.206 121.223 -0.029 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 2101 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502