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 1lxn_1_C DATA FIRST_RESID 2002 DATA SEQUENCE ITAELTVIPL GTCSTSLSSY VAAAVEALKK LNVRYEISGX GTLLEAEDLD DATA SEQUENCE ELXEAVKAAH EAVLQAGSDR VYTTLKIDDR RDADRGLRDK VESVKEKI 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 2002 I HA 0.000 nan 4.170 nan 0.000 0.288 2002 I C 0.000 176.121 176.117 0.007 0.000 1.063 2002 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2002 I CB 0.000 38.002 38.000 0.004 0.000 1.214 2003 T N 3.922 118.480 114.554 0.007 0.000 2.823 2003 T HA 0.929 5.279 4.350 0.000 0.000 0.279 2003 T C -0.648 174.058 174.700 0.010 0.000 0.998 2003 T CA -0.098 62.008 62.100 0.009 0.000 0.994 2003 T CB 1.435 70.308 68.868 0.008 0.000 0.960 2003 T HN 0.809 nan 8.240 nan 0.000 0.448 2004 A N 3.408 126.237 122.820 0.015 0.000 2.588 2004 A HA 0.825 5.145 4.320 0.000 0.000 0.290 2004 A C -1.319 176.277 177.584 0.019 0.000 1.136 2004 A CA -0.791 51.254 52.037 0.013 0.000 0.681 2004 A CB 1.606 20.612 19.000 0.010 0.000 1.282 2004 A HN 0.777 nan 8.150 nan 0.000 0.421 2005 E N -0.217 119.992 120.200 0.014 0.000 2.275 2005 E HA 0.587 4.937 4.350 0.000 0.000 0.270 2005 E C -2.213 174.392 176.600 0.009 0.000 0.882 2005 E CA -0.534 55.877 56.400 0.018 0.000 0.758 2005 E CB 1.803 31.513 29.700 0.017 0.000 1.195 2005 E HN 0.741 nan 8.360 nan 0.000 0.419 2006 L N 3.723 124.954 121.223 0.013 0.000 2.385 2006 L HA 0.660 5.000 4.340 0.000 0.000 0.273 2006 L C -1.276 175.598 176.870 0.006 0.000 0.990 2006 L CA -0.097 54.744 54.840 0.003 0.000 0.821 2006 L CB 2.176 44.237 42.059 0.003 0.000 1.279 2006 L HN 0.647 nan 8.230 nan 0.000 0.412 2007 T N 2.030 116.583 114.554 -0.001 0.000 2.879 2007 T HA 0.756 5.106 4.350 0.000 0.000 0.290 2007 T C -1.049 173.655 174.700 0.006 0.000 0.993 2007 T CA -0.651 61.456 62.100 0.012 0.000 0.975 2007 T CB 1.360 70.244 68.868 0.027 0.000 0.981 2007 T HN 0.379 nan 8.240 nan 0.000 0.439 2008 V N 5.054 124.979 119.914 0.019 0.000 2.407 2008 V HA 0.530 4.650 4.120 0.000 0.000 0.291 2008 V C -0.406 175.701 176.094 0.022 0.000 1.018 2008 V CA -0.771 61.539 62.300 0.017 0.000 0.842 2008 V CB 1.122 32.950 31.823 0.009 0.000 0.996 2008 V HN 0.913 nan 8.190 nan 0.000 0.426 2009 I N 7.360 127.955 120.570 0.041 0.000 2.418 2009 I HA 0.415 4.585 4.170 0.000 0.000 0.287 2009 I C -2.429 173.666 176.117 -0.036 0.000 1.008 2009 I CA -2.072 59.247 61.300 0.032 0.000 1.104 2009 I CB 2.837 40.901 38.000 0.107 0.000 1.264 2009 I HN 0.394 nan 8.210 nan 0.000 0.438 2010 P HA 0.193 nan 4.420 nan 0.000 0.276 2010 P C -1.061 176.127 177.300 -0.188 0.000 1.235 2010 P CA -0.314 62.600 63.100 -0.310 0.000 0.772 2010 P CB 1.430 32.671 31.700 -0.764 0.000 0.871 2011 L N 3.160 124.301 121.223 -0.138 0.000 2.317 2011 L HA 0.529 4.870 4.340 0.000 0.000 0.281 2011 L C 1.476 178.291 176.870 -0.092 0.000 1.024 2011 L CA 0.574 55.358 54.840 -0.093 0.000 0.810 2011 L CB 0.467 42.489 42.059 -0.061 0.000 1.240 2011 L HN 0.803 nan 8.230 nan 0.000 0.427 2012 G N 0.929 109.686 108.800 -0.071 0.000 2.143 2012 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 2012 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 2012 G C 0.399 175.271 174.900 -0.046 0.000 0.991 2012 G CA 0.470 45.539 45.100 -0.052 0.000 0.689 2012 G HN 0.870 nan 8.290 nan 0.000 0.522 2013 T N -3.104 111.415 114.554 -0.059 0.000 2.748 2013 T HA 0.332 4.682 4.350 0.000 0.000 0.304 2013 T C 1.274 175.980 174.700 0.010 0.000 1.041 2013 T CA 0.267 62.354 62.100 -0.021 0.000 1.033 2013 T CB 1.829 70.695 68.868 -0.003 0.000 0.995 2013 T HN 0.743 nan 8.240 nan 0.000 0.536 2014 C N 2.188 121.510 119.300 0.036 0.000 2.353 2014 C HA 0.649 5.109 4.460 0.000 0.000 0.338 2014 C C 0.674 175.683 174.990 0.033 0.000 1.343 2014 C CA -0.061 58.973 59.018 0.028 0.000 1.760 2014 C CB -2.432 25.324 27.740 0.026 0.000 2.111 2014 C HN 0.962 nan 8.230 nan 0.000 0.576 2015 S N -1.302 114.422 115.700 0.041 0.000 2.543 2015 S HA 0.345 4.815 4.470 0.000 0.000 0.274 2015 S C 0.731 175.355 174.600 0.040 0.000 1.149 2015 S CA 0.338 58.563 58.200 0.040 0.000 0.866 2015 S CB 1.225 64.457 63.200 0.053 0.000 1.111 2015 S HN 0.490 nan 8.310 nan 0.000 0.457 2016 T N -0.028 114.544 114.554 0.029 0.000 3.113 2016 T HA 0.190 4.540 4.350 0.000 0.000 0.256 2016 T C 0.881 175.603 174.700 0.036 0.000 1.131 2016 T CA 0.594 62.709 62.100 0.025 0.000 1.074 2016 T CB -0.105 68.772 68.868 0.015 0.000 0.944 2016 T HN 0.555 nan 8.240 nan 0.000 0.516 2017 S N 1.176 116.903 115.700 0.044 0.000 2.416 2017 S HA 0.427 4.897 4.470 0.000 0.000 0.287 2017 S C 0.545 175.196 174.600 0.085 0.000 1.139 2017 S CA -0.866 57.363 58.200 0.048 0.000 1.058 2017 S CB -0.169 63.050 63.200 0.033 0.000 0.967 2017 S HN 0.485 nan 8.310 nan 0.000 0.495 2018 L N 4.321 125.599 121.223 0.093 0.000 2.766 2018 L HA 0.213 4.553 4.340 0.000 0.000 0.242 2018 L C 2.110 179.062 176.870 0.136 0.000 1.136 2018 L CA -0.200 54.736 54.840 0.160 0.000 0.933 2018 L CB -0.182 41.946 42.059 0.116 0.000 1.241 2018 L HN 0.530 nan 8.230 nan 0.000 0.522 2019 S N 0.290 116.031 115.700 0.069 0.000 2.387 2019 S HA -0.181 4.289 4.470 0.000 0.000 0.230 2019 S C 2.181 176.788 174.600 0.011 0.000 1.035 2019 S CA 1.879 60.101 58.200 0.037 0.000 1.014 2019 S CB -0.039 63.172 63.200 0.018 0.000 0.836 2019 S HN 0.421 nan 8.310 nan 0.000 0.466 2020 S N 0.012 115.689 115.700 -0.037 0.000 2.402 2020 S HA -0.021 4.449 4.470 0.000 0.000 0.229 2020 S C 1.499 176.012 174.600 -0.146 0.000 1.021 2020 S CA 0.849 58.975 58.200 -0.124 0.000 0.974 2020 S CB -0.301 62.767 63.200 -0.219 0.000 0.800 2020 S HN 0.528 nan 8.310 nan 0.000 0.484 2021 Y N 1.266 121.555 120.300 -0.019 0.000 2.184 2021 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 2021 Y C 2.504 178.386 175.900 -0.030 0.000 1.129 2021 Y CA 0.378 58.462 58.100 -0.025 0.000 1.144 2021 Y CB -0.852 37.595 38.460 -0.023 0.000 0.995 2021 Y HN 0.021 nan 8.280 nan 0.000 0.513 2022 V N -0.204 119.794 119.914 0.140 0.000 2.407 2022 V HA -0.336 3.784 4.120 0.000 0.000 0.248 2022 V C 2.483 178.584 176.094 0.013 0.000 1.055 2022 V CA 1.702 64.039 62.300 0.062 0.000 1.049 2022 V CB -1.434 30.418 31.823 0.048 0.000 0.662 2022 V HN 0.450 nan 8.190 nan 0.000 0.455 2023 A N 0.019 122.840 122.820 0.001 0.000 1.933 2023 A HA -0.103 4.217 4.320 0.000 0.000 0.218 2023 A C 2.431 179.991 177.584 -0.041 0.000 1.175 2023 A CA 2.008 54.027 52.037 -0.029 0.000 0.628 2023 A CB -0.693 18.288 19.000 -0.031 0.000 0.814 2023 A HN 0.571 nan 8.150 nan 0.000 0.444 2024 A N -0.103 122.703 122.820 -0.024 0.000 1.902 2024 A HA 0.168 4.488 4.320 0.000 0.000 0.217 2024 A C 2.508 180.078 177.584 -0.023 0.000 1.181 2024 A CA 2.049 54.073 52.037 -0.022 0.000 0.623 2024 A CB -1.008 17.993 19.000 0.001 0.000 0.818 2024 A HN 1.020 nan 8.150 nan 0.000 0.443 2025 A N -0.455 122.357 122.820 -0.012 0.000 1.858 2025 A HA -0.037 4.283 4.320 0.000 0.000 0.216 2025 A C 2.220 179.754 177.584 -0.084 0.000 1.190 2025 A CA 1.906 53.926 52.037 -0.028 0.000 0.617 2025 A CB -1.067 17.925 19.000 -0.012 0.000 0.827 2025 A HN 0.443 nan 8.150 nan 0.000 0.443 2026 V N 0.096 119.935 119.914 -0.126 0.000 2.407 2026 V HA -0.247 3.873 4.120 0.000 0.000 0.248 2026 V C 2.560 178.487 176.094 -0.278 0.000 1.055 2026 V CA 2.390 64.529 62.300 -0.268 0.000 1.049 2026 V CB -0.817 30.830 31.823 -0.293 0.000 0.662 2026 V HN 0.697 nan 8.190 nan 0.000 0.455 2027 E N 0.904 121.012 120.200 -0.153 0.000 2.118 2027 E HA -0.203 4.147 4.350 0.000 0.000 0.195 2027 E C 2.123 178.676 176.600 -0.078 0.000 0.992 2027 E CA 1.624 57.963 56.400 -0.100 0.000 0.804 2027 E CB -0.473 29.193 29.700 -0.056 0.000 0.741 2027 E HN 0.549 nan 8.360 nan 0.000 0.458 2028 A N 0.136 122.915 122.820 -0.069 0.000 2.015 2028 A HA -0.086 4.234 4.320 0.000 0.000 0.219 2028 A C 2.171 179.729 177.584 -0.043 0.000 1.163 2028 A CA 1.096 53.109 52.037 -0.040 0.000 0.646 2028 A CB -0.580 18.406 19.000 -0.024 0.000 0.806 2028 A HN 0.337 nan 8.150 nan 0.000 0.448 2029 L N -0.793 120.376 121.223 -0.090 0.000 2.275 2029 L HA -0.164 4.176 4.340 0.000 0.000 0.215 2029 L C 2.303 179.174 176.870 0.002 0.000 1.119 2029 L CA 1.233 56.032 54.840 -0.067 0.000 0.790 2029 L CB -0.423 41.535 42.059 -0.169 0.000 0.919 2029 L HN 0.351 nan 8.230 nan 0.000 0.443 2030 K N 0.514 120.910 120.400 -0.007 0.000 2.209 2030 K HA -0.157 4.163 4.320 0.000 0.000 0.204 2030 K C 1.625 178.260 176.600 0.058 0.000 1.048 2030 K CA 1.115 57.447 56.287 0.075 0.000 0.940 2030 K CB -0.023 32.513 32.500 0.060 0.000 0.729 2030 K HN 0.263 nan 8.250 nan 0.000 0.451 2031 K N 0.409 120.828 120.400 0.031 0.000 2.458 2031 K HA 0.151 4.471 4.320 0.000 0.000 0.194 2031 K C -0.002 176.615 176.600 0.027 0.000 1.024 2031 K CA 0.070 56.373 56.287 0.026 0.000 1.108 2031 K CB 0.246 32.755 32.500 0.015 0.000 0.846 2031 K HN 0.022 nan 8.250 nan 0.000 0.518 2032 L N -0.108 121.137 121.223 0.036 0.000 2.303 2032 L HA 0.289 4.629 4.340 0.000 0.000 0.266 2032 L C 0.268 177.164 176.870 0.043 0.000 1.011 2032 L CA -1.110 53.750 54.840 0.034 0.000 0.818 2032 L CB 1.055 43.131 42.059 0.029 0.000 1.326 2032 L HN -0.117 nan 8.230 nan 0.000 0.435 2033 N N 1.782 120.502 118.700 0.032 0.000 3.254 2033 N HA 0.195 4.935 4.740 0.000 0.000 0.308 2033 N C -1.111 174.420 175.510 0.036 0.000 1.281 2033 N CA -0.026 53.043 53.050 0.030 0.000 1.212 2033 N CB -0.413 38.086 38.487 0.020 0.000 1.478 2033 N HN 0.433 nan 8.380 nan 0.000 0.548 2034 V N -1.268 118.679 119.914 0.055 0.000 3.078 2034 V HA 0.661 4.781 4.120 0.000 0.000 0.311 2034 V C -0.373 175.772 176.094 0.085 0.000 1.138 2034 V CA -1.339 60.999 62.300 0.064 0.000 1.007 2034 V CB 2.060 33.928 31.823 0.074 0.000 1.045 2034 V HN 0.158 nan 8.190 nan 0.000 0.432 2035 R N 1.579 122.116 120.500 0.062 0.000 2.514 2035 R HA 0.708 5.048 4.340 0.000 0.000 0.301 2035 R C -1.482 174.861 176.300 0.071 0.000 0.962 2035 R CA -0.548 55.561 56.100 0.016 0.000 0.882 2035 R CB 1.682 31.966 30.300 -0.027 0.000 1.143 2035 R HN 0.990 nan 8.270 nan 0.000 0.452 2036 Y N -0.242 120.061 120.300 0.005 0.000 2.570 2036 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 2036 Y C -1.279 174.624 175.900 0.006 0.000 1.014 2036 Y CA -1.213 56.890 58.100 0.006 0.000 1.063 2036 Y CB 1.721 40.185 38.460 0.007 0.000 1.272 2036 Y HN 0.604 nan 8.280 nan 0.000 0.477 2037 E N 2.918 123.220 120.200 0.171 0.000 2.287 2037 E HA 0.418 4.768 4.350 0.000 0.000 0.274 2037 E C -1.751 174.946 176.600 0.161 0.000 0.896 2037 E CA -0.678 55.774 56.400 0.087 0.000 0.788 2037 E CB 1.551 31.263 29.700 0.020 0.000 1.244 2037 E HN 0.832 nan 8.360 nan 0.000 0.408 2038 I N 2.944 123.618 120.570 0.174 0.000 2.416 2038 I HA 0.152 4.322 4.170 0.000 0.000 0.288 2038 I C 0.236 176.397 176.117 0.075 0.000 1.051 2038 I CA 0.203 61.581 61.300 0.129 0.000 1.375 2038 I CB 1.359 39.435 38.000 0.128 0.000 1.407 2038 I HN 0.347 nan 8.210 nan 0.000 0.516 2039 S N 3.415 119.151 115.700 0.060 0.000 2.648 2039 S HA 0.648 5.118 4.470 0.000 0.000 0.305 2039 S C 0.347 174.970 174.600 0.038 0.000 1.094 2039 S CA -0.647 57.578 58.200 0.043 0.000 0.983 2039 S CB 1.893 65.115 63.200 0.037 0.000 1.101 2039 S HN 0.774 nan 8.310 nan 0.000 0.514 2043 T N 1.286 115.863 114.554 0.039 0.000 2.767 2043 T HA 0.514 4.864 4.350 0.000 0.000 0.288 2043 T C -0.020 174.719 174.700 0.065 0.000 0.963 2043 T CA -0.321 61.815 62.100 0.060 0.000 1.019 2043 T CB 1.089 69.983 68.868 0.042 0.000 0.923 2043 T HN 0.283 nan 8.240 nan 0.000 0.468 2044 L N 4.032 125.303 121.223 0.080 0.000 2.371 2044 L HA 0.526 4.866 4.340 0.000 0.000 0.272 2044 L C -0.033 176.887 176.870 0.084 0.000 1.124 2044 L CA 0.003 54.882 54.840 0.064 0.000 0.816 2044 L CB 0.342 42.430 42.059 0.049 0.000 1.129 2044 L HN 0.517 nan 8.230 nan 0.000 0.448 2045 L N 2.525 123.785 121.223 0.061 0.000 2.371 2045 L HA 0.610 4.950 4.340 0.000 0.000 0.262 2045 L C -0.479 176.415 176.870 0.040 0.000 1.006 2045 L CA -0.708 54.172 54.840 0.066 0.000 0.818 2045 L CB 2.407 44.501 42.059 0.058 0.000 1.354 2045 L HN 0.521 nan 8.230 nan 0.000 0.415 2046 E N 1.161 121.384 120.200 0.038 0.000 2.263 2046 E HA 0.727 5.077 4.350 0.000 0.000 0.268 2046 E C -1.314 175.300 176.600 0.023 0.000 0.884 2046 E CA -0.572 55.840 56.400 0.021 0.000 0.766 2046 E CB 2.715 32.421 29.700 0.010 0.000 1.196 2046 E HN 0.656 nan 8.360 nan 0.000 0.416 2047 A N 2.343 125.173 122.820 0.017 0.000 2.515 2047 A HA 0.423 4.743 4.320 0.000 0.000 0.296 2047 A C 0.433 178.023 177.584 0.010 0.000 1.094 2047 A CA -0.606 51.440 52.037 0.016 0.000 0.718 2047 A CB 1.205 20.215 19.000 0.016 0.000 1.307 2047 A HN 0.603 nan 8.150 nan 0.000 0.408 2048 E N 0.633 120.839 120.200 0.009 0.000 2.076 2048 E HA -0.014 4.336 4.350 0.000 0.000 0.190 2048 E C -0.267 176.336 176.600 0.004 0.000 0.979 2048 E CA 1.192 57.595 56.400 0.006 0.000 0.807 2048 E CB 0.142 29.845 29.700 0.006 0.000 0.761 2048 E HN 0.831 nan 8.360 nan 0.000 0.454 2049 D N -0.746 119.657 120.400 0.005 0.000 2.579 2049 D HA 0.058 4.698 4.640 0.000 0.000 0.257 2049 D C 0.804 177.105 176.300 0.002 0.000 1.176 2049 D CA -0.674 53.327 54.000 0.003 0.000 0.914 2049 D CB 1.624 42.425 40.800 0.002 0.000 1.431 2049 D HN -0.145 nan 8.370 nan 0.000 0.454 2050 L N 0.676 121.899 121.223 -0.000 0.000 2.093 2050 L HA -0.102 4.238 4.340 0.000 0.000 0.208 2050 L C 1.577 178.445 176.870 -0.004 0.000 1.085 2050 L CA 1.913 56.751 54.840 -0.003 0.000 0.755 2050 L CB -0.661 41.395 42.059 -0.005 0.000 0.904 2050 L HN 0.385 nan 8.230 nan 0.000 0.435 2051 D N -0.508 119.890 120.400 -0.003 0.000 2.117 2051 D HA -0.181 4.459 4.640 0.000 0.000 0.197 2051 D C 1.988 178.287 176.300 -0.001 0.000 0.987 2051 D CA 1.104 55.102 54.000 -0.003 0.000 0.829 2051 D CB 0.068 40.867 40.800 -0.002 0.000 0.961 2051 D HN 0.393 nan 8.370 nan 0.000 0.460 2052 E N 0.382 120.584 120.200 0.003 0.000 2.150 2052 E HA -0.085 4.265 4.350 0.000 0.000 0.193 2052 E C 1.276 177.880 176.600 0.007 0.000 0.985 2052 E CA -0.063 56.341 56.400 0.007 0.000 0.814 2052 E CB -0.297 29.409 29.700 0.011 0.000 0.752 2052 E HN 0.192 nan 8.360 nan 0.000 0.466 2056 A N 1.702 124.526 122.820 0.006 0.000 1.902 2056 A HA -0.094 4.226 4.320 0.000 0.000 0.217 2056 A C 2.317 179.904 177.584 0.006 0.000 1.181 2056 A CA 2.069 54.111 52.037 0.008 0.000 0.623 2056 A CB -0.612 18.397 19.000 0.015 0.000 0.818 2056 A HN 0.068 nan 8.150 nan 0.000 0.443 2057 V N 0.277 120.192 119.914 0.001 0.000 2.358 2057 V HA -0.244 3.876 4.120 0.000 0.000 0.246 2057 V C 2.522 178.625 176.094 0.014 0.000 1.047 2057 V CA 2.285 64.585 62.300 -0.000 0.000 1.035 2057 V CB -0.659 31.150 31.823 -0.023 0.000 0.658 2057 V HN 0.682 nan 8.190 nan 0.000 0.452 2058 K N 0.442 120.841 120.400 -0.001 0.000 2.057 2058 K HA -0.169 4.151 4.320 0.000 0.000 0.207 2058 K C 2.194 178.828 176.600 0.056 0.000 1.049 2058 K CA 1.561 57.854 56.287 0.010 0.000 0.931 2058 K CB -0.296 32.198 32.500 -0.009 0.000 0.714 2058 K HN 0.417 nan 8.250 nan 0.000 0.440 2059 A N 1.091 123.931 122.820 0.034 0.000 1.902 2059 A HA -0.086 4.234 4.320 0.000 0.000 0.217 2059 A C 2.326 179.931 177.584 0.035 0.000 1.181 2059 A CA 1.817 53.872 52.037 0.031 0.000 0.623 2059 A CB -0.759 18.249 19.000 0.013 0.000 0.818 2059 A HN 0.485 nan 8.150 nan 0.000 0.443 2060 A N -0.896 121.943 122.820 0.033 0.000 1.877 2060 A HA -0.184 4.137 4.320 0.000 0.000 0.216 2060 A C 2.022 179.635 177.584 0.049 0.000 1.186 2060 A CA 2.123 54.173 52.037 0.022 0.000 0.620 2060 A CB -0.979 18.026 19.000 0.009 0.000 0.822 2060 A HN 0.766 nan 8.150 nan 0.000 0.443 2061 H N -0.045 119.013 119.070 -0.020 0.000 2.290 2061 H HA -0.125 4.431 4.556 0.000 0.000 0.298 2061 H C 2.034 177.358 175.328 -0.006 0.000 1.087 2061 H CA 2.084 58.121 56.048 -0.018 0.000 1.291 2061 H CB 0.041 29.786 29.762 -0.028 0.000 1.369 2061 H HN 0.457 nan 8.280 nan 0.000 0.492 2062 E N 0.193 120.463 120.200 0.117 0.000 2.118 2062 E HA -0.186 4.164 4.350 0.000 0.000 0.195 2062 E C 2.421 179.025 176.600 0.005 0.000 0.992 2062 E CA 0.883 57.317 56.400 0.057 0.000 0.804 2062 E CB -0.446 29.293 29.700 0.066 0.000 0.741 2062 E HN 0.646 nan 8.360 nan 0.000 0.458 2063 A N 1.165 123.990 122.820 0.008 0.000 1.902 2063 A HA -0.137 4.183 4.320 0.000 0.000 0.217 2063 A C 2.591 180.187 177.584 0.020 0.000 1.181 2063 A CA 1.407 53.449 52.037 0.009 0.000 0.623 2063 A CB -0.590 18.413 19.000 0.004 0.000 0.818 2063 A HN 0.137 nan 8.150 nan 0.000 0.443 2064 V N -0.161 119.750 119.914 -0.005 0.000 2.548 2064 V HA -0.193 3.927 4.120 0.000 0.000 0.249 2064 V C 2.485 178.575 176.094 -0.005 0.000 1.055 2064 V CA 1.634 63.953 62.300 0.031 0.000 1.065 2064 V CB -0.688 31.098 31.823 -0.063 0.000 0.681 2064 V HN 0.541 nan 8.190 nan 0.000 0.462 2065 L N -0.710 120.466 121.223 -0.080 0.000 2.027 2065 L HA -0.210 4.130 4.340 0.000 0.000 0.206 2065 L C 2.651 179.526 176.870 0.007 0.000 1.074 2065 L CA 1.590 56.394 54.840 -0.059 0.000 0.745 2065 L CB -0.510 41.509 42.059 -0.066 0.000 0.898 2065 L HN 0.285 nan 8.230 nan 0.000 0.433 2066 Q N -0.308 119.501 119.800 0.015 0.000 2.135 2066 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 2066 Q C 2.202 178.228 176.000 0.043 0.000 0.981 2066 Q CA 1.706 57.524 55.803 0.025 0.000 0.856 2066 Q CB -0.253 28.495 28.738 0.017 0.000 0.902 2066 Q HN 0.545 nan 8.270 nan 0.000 0.425 2067 A N -0.744 122.122 122.820 0.077 0.000 2.216 2067 A HA 0.149 4.469 4.320 0.000 0.000 0.214 2067 A C 1.471 179.150 177.584 0.157 0.000 1.160 2067 A CA 1.175 53.267 52.037 0.092 0.000 0.725 2067 A CB -0.323 18.741 19.000 0.107 0.000 0.784 2067 A HN 0.514 nan 8.150 nan 0.000 0.472 2068 G N -1.925 106.967 108.800 0.155 0.000 2.260 2068 G HA2 -0.130 3.830 3.960 0.000 0.000 0.179 2068 G HA3 -0.130 3.830 3.960 0.000 0.000 0.179 2068 G C 0.398 175.364 174.900 0.109 0.000 1.002 2068 G CA 0.332 45.516 45.100 0.139 0.000 0.677 2068 G HN 0.925 nan 8.290 nan 0.000 0.486 2069 S N 0.179 115.913 115.700 0.056 0.000 2.548 2069 S HA 0.482 4.952 4.470 0.000 0.000 0.277 2069 S C 0.719 175.276 174.600 -0.072 0.000 1.315 2069 S CA 0.223 58.356 58.200 -0.112 0.000 1.050 2069 S CB 0.976 63.986 63.200 -0.316 0.000 0.918 2069 S HN 0.162 nan 8.310 nan 0.000 0.497 2070 D N 2.307 122.668 120.400 -0.066 0.000 2.379 2070 D HA 0.188 4.828 4.640 0.000 0.000 0.208 2070 D C 0.350 176.626 176.300 -0.040 0.000 1.065 2070 D CA 0.355 54.332 54.000 -0.038 0.000 0.848 2070 D CB 0.244 41.031 40.800 -0.021 0.000 0.949 2070 D HN 0.474 nan 8.370 nan 0.000 0.509 2071 R N 0.536 120.996 120.500 -0.067 0.000 2.605 2071 R HA 0.353 4.693 4.340 0.000 0.000 0.291 2071 R C -1.939 174.323 176.300 -0.063 0.000 1.226 2071 R CA -0.305 55.771 56.100 -0.041 0.000 0.981 2071 R CB 1.174 31.459 30.300 -0.026 0.000 1.215 2071 R HN -0.259 nan 8.270 nan 0.000 0.428 2072 V N 4.765 124.649 119.914 -0.050 0.000 2.459 2072 V HA 0.339 4.459 4.120 0.000 0.000 0.295 2072 V C -0.986 175.176 176.094 0.114 0.000 1.029 2072 V CA -0.796 61.458 62.300 -0.076 0.000 0.874 2072 V CB 1.507 33.116 31.823 -0.357 0.000 0.985 2072 V HN 0.600 nan 8.190 nan 0.000 0.438 2073 Y N 3.482 123.772 120.300 -0.017 0.000 2.369 2073 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 2073 Y C 0.289 176.222 175.900 0.056 0.000 0.961 2073 Y CA -0.252 57.866 58.100 0.030 0.000 1.186 2073 Y CB 1.254 39.713 38.460 -0.002 0.000 1.139 2073 Y HN 0.680 nan 8.280 nan 0.000 0.494 2074 T N 4.616 119.023 114.554 -0.245 0.000 2.823 2074 T HA 0.469 4.819 4.350 0.000 0.000 0.279 2074 T C -0.667 173.817 174.700 -0.360 0.000 0.998 2074 T CA -0.570 61.426 62.100 -0.173 0.000 0.994 2074 T CB 1.259 70.181 68.868 0.090 0.000 0.960 2074 T HN 0.549 nan 8.240 nan 0.000 0.448 2075 T N 3.361 117.773 114.554 -0.237 0.000 2.848 2075 T HA 0.620 4.970 4.350 0.000 0.000 0.285 2075 T C -1.332 173.312 174.700 -0.094 0.000 0.995 2075 T CA -0.548 61.434 62.100 -0.197 0.000 0.970 2075 T CB 1.153 69.930 68.868 -0.152 0.000 0.976 2075 T HN 0.354 nan 8.240 nan 0.000 0.441 2076 L N 3.635 124.809 121.223 -0.081 0.000 2.409 2076 L HA 0.650 4.990 4.340 0.000 0.000 0.272 2076 L C -1.124 175.726 176.870 -0.033 0.000 0.980 2076 L CA -0.427 54.385 54.840 -0.047 0.000 0.826 2076 L CB 1.369 43.398 42.059 -0.050 0.000 1.268 2076 L HN 0.457 nan 8.230 nan 0.000 0.407 2077 K N 6.401 126.791 120.400 -0.018 0.000 2.358 2077 K HA 0.659 4.979 4.320 0.000 0.000 0.260 2077 K C -1.257 175.339 176.600 -0.006 0.000 0.956 2077 K CA -0.355 55.926 56.287 -0.010 0.000 0.834 2077 K CB 1.852 34.351 32.500 -0.002 0.000 1.102 2077 K HN 0.544 nan 8.250 nan 0.000 0.431 2078 I N 1.811 122.378 120.570 -0.006 0.000 2.406 2078 I HA 0.189 4.359 4.170 0.000 0.000 0.290 2078 I C -0.829 175.287 176.117 -0.002 0.000 0.999 2078 I CA -0.764 60.534 61.300 -0.004 0.000 1.124 2078 I CB 1.818 39.814 38.000 -0.007 0.000 1.289 2078 I HN 0.521 nan 8.210 nan 0.000 0.441 2079 D N 5.305 125.706 120.400 0.001 0.000 2.461 2079 D HA 0.167 4.807 4.640 0.000 0.000 0.240 2079 D C -0.984 175.317 176.300 0.001 0.000 1.094 2079 D CA -0.237 53.764 54.000 0.001 0.000 0.868 2079 D CB 0.940 41.742 40.800 0.003 0.000 1.062 2079 D HN 0.313 nan 8.370 nan 0.000 0.530 2080 D N 3.266 123.666 120.400 0.000 0.000 2.485 2080 D HA 0.162 4.802 4.640 0.000 0.000 0.229 2080 D C -0.618 175.682 176.300 -0.000 0.000 1.101 2080 D CA -0.504 53.496 54.000 -0.000 0.000 0.906 2080 D CB 0.237 41.036 40.800 -0.001 0.000 1.019 2080 D HN 0.258 nan 8.370 nan 0.000 0.516 2081 R N 3.130 123.631 120.500 0.001 0.000 2.198 2081 R HA 0.261 4.601 4.340 0.000 0.000 0.339 2081 R C 0.815 177.115 176.300 0.000 0.000 1.020 2081 R CA -0.527 55.573 56.100 0.000 0.000 0.864 2081 R CB 0.523 30.823 30.300 0.001 0.000 1.105 2081 R HN 0.144 nan 8.270 nan 0.000 0.463 2082 R N 1.806 122.305 120.500 -0.000 0.000 2.300 2082 R HA -0.007 4.333 4.340 0.000 0.000 0.199 2082 R C 0.188 176.488 176.300 -0.000 0.000 0.920 2082 R CA 0.408 56.508 56.100 -0.000 0.000 1.046 2082 R CB 0.317 30.617 30.300 -0.001 0.000 0.984 2082 R HN 0.665 nan 8.270 nan 0.000 0.493 2083 D N -0.608 119.791 120.400 -0.000 0.000 2.368 2083 D HA 0.230 4.870 4.640 0.000 0.000 0.218 2083 D C -0.146 176.154 176.300 -0.000 0.000 1.112 2083 D CA -0.231 53.769 54.000 -0.000 0.000 0.834 2083 D CB 0.452 41.252 40.800 -0.000 0.000 0.953 2083 D HN 0.007 nan 8.370 nan 0.000 0.505 2084 A N -0.073 122.747 122.820 -0.000 0.000 2.599 2084 A HA 0.398 4.718 4.320 0.000 0.000 0.294 2084 A C -1.992 175.592 177.584 -0.000 0.000 1.055 2084 A CA -0.861 51.176 52.037 -0.000 0.000 0.683 2084 A CB 1.390 20.390 19.000 0.000 0.000 1.278 2084 A HN 0.019 nan 8.150 nan 0.000 0.412 2085 D N 1.547 121.946 120.400 -0.000 0.000 2.454 2085 D HA 0.440 5.080 4.640 0.000 0.000 0.225 2085 D C -0.824 175.476 176.300 -0.000 0.000 1.081 2085 D CA -0.236 53.764 54.000 -0.000 0.000 0.864 2085 D CB 0.475 41.275 40.800 -0.001 0.000 1.040 2085 D HN 0.400 nan 8.370 nan 0.000 0.517 2086 R N 2.258 122.758 120.500 0.000 0.000 2.476 2086 R HA 0.486 4.826 4.340 0.000 0.000 0.305 2086 R C 0.363 176.664 176.300 0.000 0.000 0.965 2086 R CA -0.762 55.338 56.100 0.000 0.000 0.867 2086 R CB 1.651 31.952 30.300 0.001 0.000 1.176 2086 R HN 0.413 nan 8.270 nan 0.000 0.447 2087 G N 0.995 109.794 108.800 -0.001 0.000 2.532 2087 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 2087 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 2087 G C 1.062 175.962 174.900 0.000 0.000 1.349 2087 G CA -0.701 44.398 45.100 -0.001 0.000 1.038 2087 G HN 0.440 nan 8.290 nan 0.000 0.518 2088 L N -0.858 120.365 121.223 0.000 0.000 2.042 2088 L HA -0.108 4.232 4.340 0.000 0.000 0.210 2088 L C 3.239 180.109 176.870 0.000 0.000 1.076 2088 L CA 1.245 56.086 54.840 0.002 0.000 0.749 2088 L CB -0.329 41.732 42.059 0.003 0.000 0.893 2088 L HN 0.481 nan 8.230 nan 0.000 0.432 2089 R N -0.066 120.433 120.500 -0.003 0.000 2.073 2089 R HA -0.152 4.188 4.340 0.000 0.000 0.234 2089 R C 2.035 178.334 176.300 -0.002 0.000 1.134 2089 R CA 1.592 57.690 56.100 -0.004 0.000 0.952 2089 R CB -0.412 29.884 30.300 -0.007 0.000 0.850 2089 R HN 0.377 nan 8.270 nan 0.000 0.433 2090 D N 0.713 121.112 120.400 -0.002 0.000 2.104 2090 D HA -0.174 4.466 4.640 0.000 0.000 0.194 2090 D C 1.686 177.986 176.300 0.000 0.000 0.994 2090 D CA 1.383 55.382 54.000 -0.001 0.000 0.830 2090 D CB -0.073 40.727 40.800 -0.001 0.000 0.959 2090 D HN 0.260 nan 8.370 nan 0.000 0.452 2091 K N 0.515 120.915 120.400 0.001 0.000 2.057 2091 K HA -0.079 4.241 4.320 0.000 0.000 0.207 2091 K C 2.298 178.899 176.600 0.002 0.000 1.049 2091 K CA 0.575 56.863 56.287 0.002 0.000 0.931 2091 K CB -0.125 32.377 32.500 0.003 0.000 0.714 2091 K HN -0.008 nan 8.250 nan 0.000 0.440 2092 V N 2.001 121.916 119.914 0.002 0.000 2.295 2092 V HA -0.223 3.897 4.120 0.000 0.000 0.246 2092 V C 2.205 178.300 176.094 0.002 0.000 1.049 2092 V CA 1.755 64.056 62.300 0.003 0.000 1.024 2092 V CB -0.375 31.449 31.823 0.002 0.000 0.648 2092 V HN 0.283 nan 8.190 nan 0.000 0.447 2093 E N 0.184 120.384 120.200 0.001 0.000 2.110 2093 E HA -0.140 4.210 4.350 0.000 0.000 0.193 2093 E C 2.459 179.060 176.600 0.001 0.000 0.988 2093 E CA 1.413 57.813 56.400 0.000 0.000 0.804 2093 E CB -0.480 29.220 29.700 -0.001 0.000 0.745 2093 E HN 0.550 nan 8.360 nan 0.000 0.458 2094 S N 0.329 116.030 115.700 0.001 0.000 2.419 2094 S HA -0.098 4.372 4.470 0.000 0.000 0.235 2094 S C 2.113 176.714 174.600 0.002 0.000 1.019 2094 S CA 0.919 59.119 58.200 0.001 0.000 0.982 2094 S CB 0.002 63.203 63.200 0.001 0.000 0.789 2094 S HN 0.062 nan 8.310 nan 0.000 0.490 2095 V N 1.120 121.035 119.914 0.002 0.000 2.426 2095 V HA 0.003 4.123 4.120 0.000 0.000 0.242 2095 V C 2.199 178.295 176.094 0.002 0.000 1.036 2095 V CA 1.077 63.379 62.300 0.002 0.000 1.044 2095 V CB -0.415 31.410 31.823 0.003 0.000 0.688 2095 V HN 0.318 nan 8.190 nan 0.000 0.462 2096 K N 0.709 121.110 120.400 0.002 0.000 2.074 2096 K HA -0.264 4.056 4.320 0.000 0.000 0.209 2096 K C 2.153 178.753 176.600 0.001 0.000 1.048 2096 K CA 2.122 58.410 56.287 0.002 0.000 0.926 2096 K CB -0.222 32.279 32.500 0.002 0.000 0.713 2096 K HN 0.770 nan 8.250 nan 0.000 0.444 2097 E N 0.949 121.150 120.200 0.001 0.000 2.204 2097 E HA -0.184 4.166 4.350 0.000 0.000 0.194 2097 E C 1.086 177.687 176.600 0.001 0.000 0.989 2097 E CA 1.146 57.546 56.400 0.001 0.000 0.824 2097 E CB 0.008 29.708 29.700 0.000 0.000 0.756 2097 E HN 0.189 nan 8.360 nan 0.000 0.477 2098 K N 0.288 120.689 120.400 0.001 0.000 2.404 2098 K HA 0.127 4.447 4.320 0.000 0.000 0.194 2098 K C 0.596 177.197 176.600 0.002 0.000 1.023 2098 K CA -0.498 55.790 56.287 0.001 0.000 1.094 2098 K CB 0.048 32.549 32.500 0.001 0.000 0.841 2098 K HN 0.078 nan 8.250 nan 0.000 0.523 2099 I N 0.000 120.571 120.570 0.002 0.000 2.984 2099 I HA 0.000 4.170 4.170 0.000 0.000 0.288 2099 I CA 0.000 61.301 61.300 0.002 0.000 1.566 2099 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2099 I HN 0.000 nan 8.210 nan 0.000 0.494