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 1wwj_1_C DATA FIRST_RESID 2001 DATA SEQUENCE MSPFKKTYVL KLYVAGNTPN SVRALKMLKN ILEQEFQGVY ALKVIDVLKN DATA SEQUENCE PQLAEEDKIL ATPTLAKILP PPVRKIIGDL SDREKVLIGL DLLYDEIR 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 0.000 176.226 176.300 -0.123 0.000 1.140 2001 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 2001 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2002 S N -0.515 115.104 115.700 -0.134 0.000 4.074 2002 S HA -0.019 4.451 4.470 -0.001 0.000 0.661 2002 S C -3.019 171.524 174.600 -0.095 0.000 0.985 2002 S CA -0.994 57.084 58.200 -0.203 0.000 1.144 2002 S CB -1.742 61.234 63.200 -0.372 0.000 0.385 2002 S HN 0.188 nan 8.310 nan 0.000 1.066 2003 P HA 0.614 nan 4.420 nan 0.000 0.259 2003 P C -0.631 176.767 177.300 0.164 0.000 1.635 2003 P CA 0.364 63.453 63.100 -0.018 0.000 1.199 2003 P CB -1.298 30.479 31.700 0.129 0.000 1.850 2004 F N -0.477 119.456 119.950 -0.029 0.000 2.099 2004 F HA -0.199 4.327 4.527 -0.001 0.000 0.440 2004 F C 0.730 176.500 175.800 -0.050 0.000 1.200 2004 F CA 0.226 58.200 58.000 -0.043 0.000 1.429 2004 F CB -0.768 38.200 39.000 -0.052 0.000 2.257 2004 F HN 0.236 nan 8.300 nan 0.000 0.732 2005 K N 4.708 125.152 120.400 0.074 0.000 2.211 2005 K HA 0.430 4.750 4.320 -0.001 0.000 0.275 2005 K C -0.390 176.204 176.600 -0.009 0.000 1.024 2005 K CA -0.845 55.459 56.287 0.030 0.000 0.887 2005 K CB 0.848 33.355 32.500 0.012 0.000 1.084 2005 K HN 0.503 nan 8.250 nan 0.000 0.463 2006 K N 2.417 122.791 120.400 -0.044 0.000 2.234 2006 K HA 0.198 4.518 4.320 -0.001 0.000 0.282 2006 K C -0.247 176.303 176.600 -0.084 0.000 1.039 2006 K CA -0.289 55.878 56.287 -0.200 0.000 0.928 2006 K CB 1.657 34.033 32.500 -0.207 0.000 1.039 2006 K HN 0.642 nan 8.250 nan 0.000 0.470 2007 T N 1.286 115.733 114.554 -0.178 0.000 2.733 2007 T HA 0.243 4.592 4.350 -0.001 0.000 0.312 2007 T C -1.662 173.085 174.700 0.079 0.000 1.590 2007 T CA -0.748 61.409 62.100 0.096 0.000 1.005 2007 T CB 0.246 69.165 68.868 0.084 0.000 1.528 2007 T HN 0.371 nan 8.240 nan 0.000 0.496 2008 Y N 0.696 121.146 120.300 0.250 0.000 2.304 2008 Y HA 0.558 5.108 4.550 -0.001 0.000 0.327 2008 Y C 0.495 176.507 175.900 0.187 0.000 1.209 2008 Y CA -0.143 58.101 58.100 0.241 0.000 1.299 2008 Y CB 1.149 39.697 38.460 0.147 0.000 1.249 2008 Y HN 0.344 nan 8.280 nan 0.000 0.519 2009 V N 5.095 125.191 119.914 0.303 0.000 2.409 2009 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 2009 V C -0.801 175.415 176.094 0.203 0.000 1.020 2009 V CA -0.853 61.567 62.300 0.200 0.000 0.848 2009 V CB 1.434 33.322 31.823 0.107 0.000 0.990 2009 V HN 0.467 nan 8.190 nan 0.000 0.430 2010 L N 6.644 127.967 121.223 0.167 0.000 2.260 2010 L HA 0.499 4.838 4.340 -0.001 0.000 0.289 2010 L C -0.040 176.851 176.870 0.036 0.000 1.057 2010 L CA 0.161 55.056 54.840 0.092 0.000 0.811 2010 L CB 0.577 42.645 42.059 0.014 0.000 1.184 2010 L HN 0.550 nan 8.230 nan 0.000 0.429 2011 K N 6.862 127.282 120.400 0.033 0.000 2.265 2011 K HA 0.549 4.868 4.320 -0.001 0.000 0.267 2011 K C -1.291 175.267 176.600 -0.069 0.000 0.994 2011 K CA -0.448 55.802 56.287 -0.060 0.000 0.860 2011 K CB 1.371 33.847 32.500 -0.040 0.000 1.099 2011 K HN 0.558 nan 8.250 nan 0.000 0.448 2012 L N 4.059 125.187 121.223 -0.157 0.000 2.305 2012 L HA 0.414 4.753 4.340 -0.001 0.000 0.284 2012 L C -0.881 175.881 176.870 -0.180 0.000 1.013 2012 L CA -1.065 53.731 54.840 -0.074 0.000 0.819 2012 L CB 0.393 42.425 42.059 -0.045 0.000 1.227 2012 L HN 0.506 nan 8.230 nan 0.000 0.417 2013 Y N 2.805 123.105 120.300 0.001 0.000 2.367 2013 Y HA 0.433 4.982 4.550 -0.000 0.000 0.342 2013 Y C 0.397 176.296 175.900 -0.000 0.000 0.979 2013 Y CA -0.785 57.316 58.100 0.003 0.000 1.161 2013 Y CB 1.649 40.111 38.460 0.004 0.000 1.155 2013 Y HN 0.372 nan 8.280 nan 0.000 0.503 2014 V N 0.069 120.039 119.914 0.093 0.000 2.815 2014 V HA 0.935 5.054 4.120 -0.001 0.000 0.314 2014 V C -0.076 176.051 176.094 0.054 0.000 1.064 2014 V CA -1.302 61.032 62.300 0.058 0.000 0.952 2014 V CB 1.757 33.592 31.823 0.019 0.000 1.020 2014 V HN 0.791 nan 8.190 nan 0.000 0.439 2015 A N 3.064 125.909 122.820 0.040 0.000 3.016 2015 A HA 0.827 5.146 4.320 -0.001 0.000 0.303 2015 A C 0.970 178.567 177.584 0.021 0.000 1.507 2015 A CA 0.340 52.396 52.037 0.032 0.000 1.196 2015 A CB -1.078 17.938 19.000 0.027 0.000 1.169 2015 A HN 2.781 nan 8.150 nan 0.000 0.544 2016 G N 1.070 109.881 108.800 0.019 0.000 2.757 2016 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.638 2016 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.638 2016 G C -0.934 173.971 174.900 0.008 0.000 1.344 2016 G CA -0.657 44.450 45.100 0.012 0.000 0.855 2016 G HN 0.760 nan 8.290 nan 0.000 0.537 2017 N N 0.258 118.960 118.700 0.004 0.000 2.310 2017 N HA 0.706 5.446 4.740 -0.001 0.000 0.292 2017 N C 0.042 175.552 175.510 0.002 0.000 1.049 2017 N CA 0.200 53.251 53.050 0.002 0.000 0.849 2017 N CB 2.154 40.640 38.487 -0.001 0.000 1.532 2017 N HN 1.124 nan 8.380 nan 0.000 0.479 2018 T N -1.699 112.856 114.554 0.001 0.000 2.940 2018 T HA 0.494 4.844 4.350 -0.001 0.000 0.288 2018 T C -2.032 172.668 174.700 0.000 0.000 1.045 2018 T CA -1.795 60.306 62.100 0.001 0.000 1.018 2018 T CB 2.315 71.184 68.868 0.001 0.000 1.151 2018 T HN -0.006 nan 8.240 nan 0.000 0.529 2019 P HA -0.090 nan 4.420 nan 0.000 0.215 2019 P C 1.196 178.496 177.300 -0.000 0.000 1.157 2019 P CA 1.365 64.466 63.100 -0.000 0.000 0.874 2019 P CB -0.143 31.557 31.700 0.000 0.000 0.790 2020 N N -0.787 117.913 118.700 -0.000 0.000 2.039 2020 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 2020 N C 1.937 177.446 175.510 -0.002 0.000 1.044 2020 N CA 1.652 54.702 53.050 -0.001 0.000 0.847 2020 N CB -0.514 37.973 38.487 -0.001 0.000 1.030 2020 N HN 0.183 nan 8.380 nan 0.000 0.422 2021 S N 0.822 116.521 115.700 -0.002 0.000 2.383 2021 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 2021 S C 2.124 176.722 174.600 -0.004 0.000 1.030 2021 S CA 0.969 59.167 58.200 -0.003 0.000 1.002 2021 S CB -0.797 62.402 63.200 -0.002 0.000 0.829 2021 S HN 0.073 nan 8.310 nan 0.000 0.467 2022 V N 2.455 122.367 119.914 -0.003 0.000 2.295 2022 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 2022 V C 3.023 179.116 176.094 -0.003 0.000 1.049 2022 V CA 2.199 64.497 62.300 -0.004 0.000 1.024 2022 V CB -0.745 31.076 31.823 -0.003 0.000 0.648 2022 V HN 0.502 nan 8.190 nan 0.000 0.447 2023 R N -0.226 120.273 120.500 -0.002 0.000 2.075 2023 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 2023 R C 2.417 178.716 176.300 -0.001 0.000 1.126 2023 R CA 1.401 57.501 56.100 -0.001 0.000 0.963 2023 R CB -0.560 29.739 30.300 -0.000 0.000 0.858 2023 R HN 0.545 nan 8.270 nan 0.000 0.435 2024 A N 1.365 124.183 122.820 -0.003 0.000 1.877 2024 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 2024 A C 2.185 179.765 177.584 -0.006 0.000 1.186 2024 A CA 1.089 53.123 52.037 -0.005 0.000 0.620 2024 A CB -0.540 18.456 19.000 -0.006 0.000 0.822 2024 A HN 0.169 nan 8.150 nan 0.000 0.443 2025 L N -0.699 120.520 121.223 -0.007 0.000 2.131 2025 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 2025 L C 2.551 179.418 176.870 -0.004 0.000 1.092 2025 L CA 1.511 56.345 54.840 -0.010 0.000 0.759 2025 L CB -0.447 41.604 42.059 -0.012 0.000 0.903 2025 L HN 0.392 nan 8.230 nan 0.000 0.435 2026 K N -0.117 120.282 120.400 -0.001 0.000 2.002 2026 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 2026 K C 2.157 178.761 176.600 0.007 0.000 1.048 2026 K CA 1.461 57.749 56.287 0.003 0.000 0.930 2026 K CB -0.205 32.297 32.500 0.003 0.000 0.714 2026 K HN 0.216 nan 8.250 nan 0.000 0.438 2027 M N 1.016 120.619 119.600 0.006 0.000 2.080 2027 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 2027 M C 2.332 178.639 176.300 0.012 0.000 1.068 2027 M CA 1.430 56.736 55.300 0.010 0.000 1.109 2027 M CB -0.348 32.256 32.600 0.007 0.000 1.342 2027 M HN 0.198 nan 8.290 nan 0.000 0.405 2028 L N 0.346 121.570 121.223 0.003 0.000 2.043 2028 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 2028 L C 2.522 179.400 176.870 0.013 0.000 1.075 2028 L CA 1.783 56.621 54.840 -0.003 0.000 0.752 2028 L CB -0.424 41.624 42.059 -0.019 0.000 0.891 2028 L HN 0.339 nan 8.230 nan 0.000 0.432 2029 K N -0.212 120.197 120.400 0.015 0.000 2.026 2029 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 2029 K C 1.816 178.442 176.600 0.042 0.000 1.048 2029 K CA 1.784 58.087 56.287 0.027 0.000 0.929 2029 K CB 0.010 32.521 32.500 0.018 0.000 0.713 2029 K HN 0.362 nan 8.250 nan 0.000 0.439 2030 N N 1.015 119.737 118.700 0.037 0.000 2.120 2030 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 2030 N C 1.879 177.428 175.510 0.066 0.000 1.024 2030 N CA 1.318 54.394 53.050 0.044 0.000 0.852 2030 N CB -0.243 38.264 38.487 0.033 0.000 1.003 2030 N HN 0.258 nan 8.380 nan 0.000 0.424 2031 I N 1.220 121.833 120.570 0.070 0.000 2.091 2031 I HA -0.281 3.888 4.170 -0.001 0.000 0.239 2031 I C 2.105 178.329 176.117 0.179 0.000 1.061 2031 I CA 1.124 62.490 61.300 0.110 0.000 1.317 2031 I CB -0.378 37.674 38.000 0.087 0.000 1.031 2031 I HN 0.071 nan 8.210 nan 0.000 0.401 2032 L N 0.206 121.522 121.223 0.156 0.000 2.131 2032 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 2032 L C 1.790 178.791 176.870 0.217 0.000 1.092 2032 L CA 1.307 56.283 54.840 0.226 0.000 0.759 2032 L CB -0.572 41.583 42.059 0.160 0.000 0.903 2032 L HN 0.321 nan 8.230 nan 0.000 0.435 2033 E N -0.526 119.756 120.200 0.138 0.000 2.403 2033 E HA -0.028 4.321 4.350 -0.001 0.000 0.187 2033 E C 0.808 177.458 176.600 0.084 0.000 1.073 2033 E CA 0.052 56.514 56.400 0.104 0.000 0.888 2033 E CB 0.409 30.151 29.700 0.069 0.000 1.035 2033 E HN 0.620 nan 8.360 nan 0.000 0.471 2034 Q N -0.561 119.299 119.800 0.100 0.000 2.170 2034 Q HA 0.050 4.389 4.340 -0.001 0.000 0.165 2034 Q C 1.492 177.514 176.000 0.037 0.000 0.599 2034 Q CA -0.244 55.594 55.803 0.059 0.000 0.844 2034 Q CB 0.317 29.084 28.738 0.050 0.000 1.139 2034 Q HN 0.060 nan 8.270 nan 0.000 0.388 2035 E N 0.446 120.688 120.200 0.071 0.000 2.153 2035 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 2035 E C -0.088 176.340 176.600 -0.286 0.000 0.988 2035 E CA 0.995 57.366 56.400 -0.049 0.000 0.811 2035 E CB 0.205 29.978 29.700 0.122 0.000 0.746 2035 E HN 0.142 nan 8.360 nan 0.000 0.466 2036 F N 1.521 121.529 119.950 0.097 0.000 2.679 2036 F HA 0.150 4.677 4.527 -0.000 0.000 0.354 2036 F C -0.244 175.616 175.800 0.099 0.000 1.423 2036 F CA -0.772 57.305 58.000 0.128 0.000 1.141 2036 F CB 0.544 39.711 39.000 0.278 0.000 1.168 2036 F HN -0.159 nan 8.300 nan 0.000 0.530 2037 Q N -0.306 119.572 119.800 0.129 0.000 2.262 2037 Q HA 0.447 4.787 4.340 -0.001 0.000 0.272 2037 Q C 1.026 177.076 176.000 0.085 0.000 1.076 2037 Q CA 0.576 56.438 55.803 0.098 0.000 0.905 2037 Q CB 0.779 29.545 28.738 0.047 0.000 1.182 2037 Q HN 0.683 nan 8.270 nan 0.000 0.390 2038 G N 1.814 110.673 108.800 0.097 0.000 2.195 2038 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 2038 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 2038 G C 0.479 175.427 174.900 0.080 0.000 0.984 2038 G CA 0.170 45.317 45.100 0.079 0.000 0.633 2038 G HN 0.515 nan 8.290 nan 0.000 0.525 2039 V N -0.989 118.972 119.914 0.077 0.000 2.521 2039 V HA 0.366 4.486 4.120 -0.001 0.000 0.239 2039 V C 0.912 176.858 176.094 -0.246 0.000 1.053 2039 V CA 1.390 63.632 62.300 -0.097 0.000 1.073 2039 V CB -0.216 31.549 31.823 -0.097 0.000 0.746 2039 V HN 0.351 nan 8.190 nan 0.000 0.476 2040 Y N -0.598 119.836 120.300 0.224 0.000 2.462 2040 Y HA 0.783 5.333 4.550 -0.001 0.000 0.346 2040 Y C -0.062 175.911 175.900 0.122 0.000 0.976 2040 Y CA -0.633 57.563 58.100 0.160 0.000 1.044 2040 Y CB 1.713 40.202 38.460 0.049 0.000 1.230 2040 Y HN 0.101 nan 8.280 nan 0.000 0.455 2041 A N 2.787 125.762 122.820 0.259 0.000 2.365 2041 A HA 0.742 5.062 4.320 -0.001 0.000 0.318 2041 A C -1.829 175.826 177.584 0.119 0.000 1.091 2041 A CA -0.716 51.412 52.037 0.153 0.000 0.763 2041 A CB 1.330 20.394 19.000 0.107 0.000 1.248 2041 A HN 0.709 nan 8.150 nan 0.000 0.442 2042 L N 1.496 122.762 121.223 0.072 0.000 2.307 2042 L HA 0.682 5.021 4.340 -0.001 0.000 0.282 2042 L C -0.277 176.597 176.870 0.007 0.000 1.051 2042 L CA 0.014 54.873 54.840 0.032 0.000 0.804 2042 L CB 1.013 43.081 42.059 0.016 0.000 1.197 2042 L HN 0.549 nan 8.230 nan 0.000 0.431 2043 K N 4.394 124.781 120.400 -0.022 0.000 2.578 2043 K HA 0.465 4.784 4.320 -0.001 0.000 0.250 2043 K C -1.934 174.597 176.600 -0.116 0.000 0.955 2043 K CA -0.469 55.785 56.287 -0.056 0.000 0.825 2043 K CB 1.699 34.168 32.500 -0.052 0.000 1.151 2043 K HN 0.438 nan 8.250 nan 0.000 0.432 2044 V N 5.652 125.499 119.914 -0.112 0.000 2.398 2044 V HA 0.497 4.617 4.120 -0.001 0.000 0.286 2044 V C -0.158 175.832 176.094 -0.174 0.000 1.026 2044 V CA -0.899 61.316 62.300 -0.141 0.000 0.868 2044 V CB 1.420 33.196 31.823 -0.079 0.000 0.982 2044 V HN 0.525 nan 8.190 nan 0.000 0.443 2045 I N 3.917 124.325 120.570 -0.270 0.000 2.382 2045 I HA 0.353 4.523 4.170 -0.001 0.000 0.285 2045 I C -0.201 175.869 176.117 -0.079 0.000 1.007 2045 I CA -0.183 60.985 61.300 -0.221 0.000 1.142 2045 I CB 1.505 39.237 38.000 -0.447 0.000 1.289 2045 I HN 0.478 nan 8.210 nan 0.000 0.453 2046 D N 5.671 126.056 120.400 -0.025 0.000 2.365 2046 D HA 0.117 4.756 4.640 -0.001 0.000 0.237 2046 D C 1.203 177.528 176.300 0.041 0.000 1.190 2046 D CA -0.256 53.751 54.000 0.011 0.000 0.867 2046 D CB 1.463 42.264 40.800 0.002 0.000 1.050 2046 D HN 0.378 nan 8.370 nan 0.000 0.491 2047 V N 2.497 122.454 119.914 0.071 0.000 3.078 2047 V HA -0.116 4.004 4.120 -0.001 0.000 0.265 2047 V C 1.829 177.951 176.094 0.045 0.000 1.122 2047 V CA 0.658 63.004 62.300 0.077 0.000 1.141 2047 V CB -0.580 31.296 31.823 0.088 0.000 0.735 2047 V HN 0.375 nan 8.190 nan 0.000 0.498 2048 L N -0.103 121.140 121.223 0.034 0.000 2.240 2048 L HA 0.101 4.441 4.340 -0.001 0.000 0.211 2048 L C 2.490 179.372 176.870 0.020 0.000 1.106 2048 L CA 1.612 56.466 54.840 0.023 0.000 0.793 2048 L CB -0.586 41.484 42.059 0.018 0.000 0.927 2048 L HN 0.343 nan 8.230 nan 0.000 0.446 2049 K N -1.019 119.394 120.400 0.021 0.000 2.240 2049 K HA 0.179 4.498 4.320 -0.001 0.000 0.202 2049 K C 0.185 176.797 176.600 0.021 0.000 1.053 2049 K CA 0.462 56.759 56.287 0.017 0.000 0.973 2049 K CB 0.267 32.774 32.500 0.011 0.000 0.924 2049 K HN 0.255 nan 8.250 nan 0.000 0.477 2050 N N 1.934 120.651 118.700 0.030 0.000 2.841 2050 N HA 0.112 4.851 4.740 -0.001 0.000 0.257 2050 N C -2.254 173.289 175.510 0.056 0.000 1.396 2050 N CA -0.952 52.120 53.050 0.037 0.000 0.823 2050 N CB 1.558 40.065 38.487 0.034 0.000 1.162 2050 N HN 0.004 nan 8.380 nan 0.000 0.503 2051 P HA -0.153 nan 4.420 nan 0.000 0.217 2051 P C -0.055 177.272 177.300 0.046 0.000 1.151 2051 P CA 1.075 64.204 63.100 0.048 0.000 0.828 2051 P CB 0.377 32.095 31.700 0.030 0.000 0.788 2052 Q N 0.464 120.287 119.800 0.038 0.000 2.262 2052 Q HA 0.205 4.544 4.340 -0.001 0.000 0.272 2052 Q C 0.041 176.069 176.000 0.046 0.000 1.076 2052 Q CA 0.303 56.125 55.803 0.032 0.000 0.905 2052 Q CB -0.237 28.516 28.738 0.024 0.000 1.182 2052 Q HN 0.253 nan 8.270 nan 0.000 0.390 2053 L N 2.048 123.293 121.223 0.037 0.000 2.416 2053 L HA 0.337 4.676 4.340 -0.001 0.000 0.272 2053 L C 0.470 177.365 176.870 0.041 0.000 1.161 2053 L CA -0.644 54.226 54.840 0.050 0.000 0.845 2053 L CB 0.633 42.695 42.059 0.005 0.000 1.119 2053 L HN 0.646 nan 8.230 nan 0.000 0.464 2054 A N 2.320 125.173 122.820 0.056 0.000 2.351 2054 A HA 0.089 4.408 4.320 -0.001 0.000 0.257 2054 A C 1.223 178.825 177.584 0.031 0.000 1.087 2054 A CA -0.282 51.779 52.037 0.040 0.000 0.798 2054 A CB 0.361 19.387 19.000 0.044 0.000 1.033 2054 A HN 0.947 nan 8.150 nan 0.000 0.488 2055 E N 0.135 120.348 120.200 0.021 0.000 2.208 2055 E HA -0.286 4.064 4.350 -0.001 0.000 0.202 2055 E C 0.813 177.423 176.600 0.018 0.000 1.014 2055 E CA 2.171 58.580 56.400 0.015 0.000 0.819 2055 E CB 0.027 29.733 29.700 0.011 0.000 0.735 2055 E HN 0.781 nan 8.360 nan 0.000 0.469 2056 E N 0.346 120.561 120.200 0.025 0.000 2.499 2056 E HA 0.180 4.530 4.350 -0.001 0.000 0.199 2056 E C -0.746 175.881 176.600 0.045 0.000 1.016 2056 E CA -0.173 56.244 56.400 0.029 0.000 0.933 2056 E CB 0.343 30.058 29.700 0.024 0.000 1.050 2056 E HN 0.085 nan 8.360 nan 0.000 0.462 2057 D N 1.505 121.936 120.400 0.052 0.000 2.272 2057 D HA 0.434 5.074 4.640 -0.001 0.000 0.247 2057 D C -0.092 176.227 176.300 0.031 0.000 0.990 2057 D CA -0.476 53.574 54.000 0.082 0.000 0.931 2057 D CB 1.443 42.322 40.800 0.132 0.000 1.195 2057 D HN 0.200 nan 8.370 nan 0.000 0.477 2058 K N -0.530 119.880 120.400 0.016 0.000 2.568 2058 K HA 0.642 4.962 4.320 -0.001 0.000 0.273 2058 K C -1.566 174.923 176.600 -0.185 0.000 0.951 2058 K CA -0.806 55.436 56.287 -0.075 0.000 0.854 2058 K CB 1.332 33.818 32.500 -0.024 0.000 1.424 2058 K HN 0.300 nan 8.250 nan 0.000 0.427 2059 I N 2.968 123.378 120.570 -0.267 0.000 2.447 2059 I HA 0.359 4.529 4.170 -0.001 0.000 0.287 2059 I C -0.721 175.313 176.117 -0.139 0.000 1.023 2059 I CA -1.025 60.079 61.300 -0.327 0.000 1.083 2059 I CB 1.575 39.257 38.000 -0.530 0.000 1.245 2059 I HN 0.399 nan 8.210 nan 0.000 0.434 2060 L N 4.703 125.888 121.223 -0.063 0.000 2.330 2060 L HA 0.692 5.031 4.340 -0.001 0.000 0.271 2060 L C 0.584 177.443 176.870 -0.019 0.000 1.013 2060 L CA -0.937 53.885 54.840 -0.030 0.000 0.816 2060 L CB 1.827 43.884 42.059 -0.004 0.000 1.287 2060 L HN 0.651 nan 8.230 nan 0.000 0.435 2061 A N 1.125 123.935 122.820 -0.018 0.000 2.531 2061 A HA 0.138 4.457 4.320 -0.001 0.000 0.236 2061 A C 1.268 178.851 177.584 -0.002 0.000 1.062 2061 A CA 0.105 52.135 52.037 -0.011 0.000 0.760 2061 A CB 0.121 19.114 19.000 -0.012 0.000 0.995 2061 A HN 0.900 nan 8.150 nan 0.000 0.501 2062 T N 3.645 118.200 114.554 0.002 0.000 2.635 2062 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 2062 T C -0.514 174.181 174.700 -0.008 0.000 1.040 2062 T CA 2.179 64.280 62.100 0.002 0.000 1.156 2062 T CB -1.062 67.808 68.868 0.002 0.000 0.863 2062 T HN 0.757 nan 8.240 nan 0.000 0.430 2063 P HA -0.103 nan 4.420 nan 0.000 0.221 2063 P C 1.586 178.877 177.300 -0.014 0.000 1.145 2063 P CA 1.221 64.314 63.100 -0.013 0.000 0.795 2063 P CB -0.224 31.470 31.700 -0.011 0.000 0.775 2064 T N -0.907 113.641 114.554 -0.011 0.000 2.812 2064 T HA -0.012 4.337 4.350 -0.001 0.000 0.264 2064 T C 1.823 176.515 174.700 -0.013 0.000 1.042 2064 T CA 0.906 63.000 62.100 -0.010 0.000 1.140 2064 T CB -0.435 68.429 68.868 -0.007 0.000 0.870 2064 T HN -0.014 nan 8.240 nan 0.000 0.445 2065 L N 0.185 121.401 121.223 -0.013 0.000 2.408 2065 L HA 0.356 4.696 4.340 -0.001 0.000 0.215 2065 L C 3.051 179.895 176.870 -0.042 0.000 1.081 2065 L CA 0.633 55.461 54.840 -0.020 0.000 0.840 2065 L CB -0.504 41.551 42.059 -0.006 0.000 1.002 2065 L HN 0.257 nan 8.230 nan 0.000 0.468 2066 A N 0.998 123.794 122.820 -0.041 0.000 1.948 2066 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 2066 A C 2.220 179.766 177.584 -0.065 0.000 1.177 2066 A CA 1.837 53.838 52.037 -0.059 0.000 0.636 2066 A CB -0.383 18.590 19.000 -0.044 0.000 0.815 2066 A HN 0.351 nan 8.150 nan 0.000 0.449 2067 K N -0.147 120.225 120.400 -0.046 0.000 2.160 2067 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 2067 K C 1.603 178.173 176.600 -0.050 0.000 1.047 2067 K CA 1.666 57.928 56.287 -0.042 0.000 0.930 2067 K CB -0.541 31.942 32.500 -0.028 0.000 0.720 2067 K HN 0.864 nan 8.250 nan 0.000 0.450 2068 I N -1.465 119.069 120.570 -0.060 0.000 3.812 2068 I HA 0.126 4.295 4.170 -0.001 0.000 0.320 2068 I C 0.043 176.097 176.117 -0.104 0.000 1.276 2068 I CA -0.179 61.082 61.300 -0.064 0.000 1.164 2068 I CB -0.008 37.961 38.000 -0.051 0.000 1.009 2068 I HN -0.096 nan 8.210 nan 0.000 0.431 2069 L N 1.554 122.688 121.223 -0.149 0.000 2.375 2069 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 2069 L C -2.195 174.547 176.870 -0.214 0.000 1.058 2069 L CA -2.036 52.648 54.840 -0.260 0.000 0.803 2069 L CB 0.441 42.321 42.059 -0.298 0.000 1.212 2069 L HN -0.138 nan 8.230 nan 0.000 0.451 2070 P HA 0.081 nan 4.420 nan 0.000 0.269 2070 P C -2.127 175.107 177.300 -0.109 0.000 1.209 2070 P CA -0.932 62.061 63.100 -0.179 0.000 0.776 2070 P CB 0.174 31.674 31.700 -0.333 0.000 0.876 2071 P HA -0.188 nan 4.420 nan 0.000 0.216 2071 P C -0.987 176.300 177.300 -0.022 0.000 1.167 2071 P CA 2.807 65.897 63.100 -0.017 0.000 0.914 2071 P CB -1.747 29.961 31.700 0.014 0.000 0.793 2072 P HA -0.096 nan 4.420 nan 0.000 0.218 2072 P C 1.526 178.804 177.300 -0.037 0.000 1.148 2072 P CA 1.355 64.455 63.100 0.000 0.000 0.822 2072 P CB -0.377 31.348 31.700 0.042 0.000 0.784 2073 V N 0.767 120.628 119.914 -0.089 0.000 2.407 2073 V HA -0.125 3.995 4.120 -0.001 0.000 0.245 2073 V C 2.872 178.900 176.094 -0.110 0.000 1.041 2073 V CA 1.544 63.764 62.300 -0.133 0.000 1.040 2073 V CB -1.000 30.665 31.823 -0.262 0.000 0.671 2073 V HN 0.039 nan 8.190 nan 0.000 0.455 2074 R N 0.113 120.550 120.500 -0.104 0.000 2.105 2074 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 2074 R C 2.456 178.726 176.300 -0.051 0.000 1.135 2074 R CA 1.251 57.304 56.100 -0.078 0.000 0.967 2074 R CB -0.371 29.889 30.300 -0.067 0.000 0.861 2074 R HN 0.340 nan 8.270 nan 0.000 0.442 2075 K N 1.558 121.933 120.400 -0.041 0.000 2.009 2075 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 2075 K C 1.964 178.549 176.600 -0.025 0.000 1.049 2075 K CA 1.530 57.802 56.287 -0.026 0.000 0.929 2075 K CB -0.195 32.295 32.500 -0.017 0.000 0.714 2075 K HN 0.166 nan 8.250 nan 0.000 0.440 2076 I N 0.806 121.358 120.570 -0.030 0.000 2.226 2076 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 2076 I C 2.415 178.516 176.117 -0.028 0.000 1.100 2076 I CA 0.967 62.252 61.300 -0.026 0.000 1.374 2076 I CB -0.200 37.783 38.000 -0.027 0.000 1.057 2076 I HN 0.106 nan 8.210 nan 0.000 0.413 2077 I N 0.810 121.357 120.570 -0.039 0.000 2.361 2077 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 2077 I C 2.624 178.727 176.117 -0.024 0.000 1.133 2077 I CA 1.444 62.724 61.300 -0.034 0.000 1.413 2077 I CB -0.689 37.282 38.000 -0.048 0.000 1.073 2077 I HN 0.260 nan 8.210 nan 0.000 0.424 2078 G N 0.390 109.175 108.800 -0.025 0.000 2.402 2078 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 2078 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 2078 G C 1.278 176.170 174.900 -0.012 0.000 1.162 2078 G CA 0.762 45.851 45.100 -0.018 0.000 0.777 2078 G HN 0.276 nan 8.290 nan 0.000 0.539 2079 D N 0.632 121.024 120.400 -0.013 0.000 2.123 2079 D HA -0.075 4.564 4.640 -0.001 0.000 0.196 2079 D C 2.623 178.919 176.300 -0.007 0.000 0.992 2079 D CA 0.589 54.583 54.000 -0.009 0.000 0.833 2079 D CB -0.236 40.559 40.800 -0.008 0.000 0.954 2079 D HN 0.294 nan 8.370 nan 0.000 0.455 2080 L N 0.248 121.467 121.223 -0.008 0.000 2.141 2080 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 2080 L C 2.554 179.424 176.870 -0.000 0.000 1.094 2080 L CA 0.735 55.572 54.840 -0.004 0.000 0.763 2080 L CB -0.255 41.801 42.059 -0.006 0.000 0.908 2080 L HN -0.014 nan 8.230 nan 0.000 0.437 2081 S N -0.536 115.163 115.700 -0.002 0.000 2.341 2081 S HA -0.112 4.357 4.470 -0.001 0.000 0.216 2081 S C 1.446 176.046 174.600 -0.000 0.000 1.034 2081 S CA 1.197 59.398 58.200 0.000 0.000 0.964 2081 S CB 0.034 63.232 63.200 -0.002 0.000 0.882 2081 S HN 0.391 nan 8.310 nan 0.000 0.469 2082 D N -0.219 120.179 120.400 -0.003 0.000 2.379 2082 D HA 0.172 4.811 4.640 -0.001 0.000 0.208 2082 D C 1.810 178.109 176.300 -0.002 0.000 1.065 2082 D CA 0.100 54.098 54.000 -0.003 0.000 0.848 2082 D CB 0.148 40.945 40.800 -0.004 0.000 0.949 2082 D HN 0.354 nan 8.370 nan 0.000 0.509 2083 R N 0.613 121.111 120.500 -0.002 0.000 2.064 2083 R HA 0.031 4.370 4.340 -0.001 0.000 0.210 2083 R C 1.494 177.793 176.300 -0.001 0.000 1.221 2083 R CA 0.248 56.347 56.100 -0.002 0.000 1.055 2083 R CB 0.455 30.754 30.300 -0.003 0.000 0.946 2083 R HN -0.196 nan 8.270 nan 0.000 0.459 2084 E N 1.244 121.444 120.200 -0.001 0.000 2.208 2084 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 2084 E C 0.002 176.604 176.600 0.002 0.000 0.988 2084 E CA 0.583 56.983 56.400 0.001 0.000 0.828 2084 E CB 0.274 29.974 29.700 0.000 0.000 0.763 2084 E HN 0.234 nan 8.360 nan 0.000 0.478 2085 K N -0.569 119.832 120.400 0.003 0.000 3.230 2085 K HA -0.135 4.184 4.320 -0.001 0.000 0.285 2085 K C 1.106 177.711 176.600 0.008 0.000 1.196 2085 K CA 0.904 57.194 56.287 0.005 0.000 0.838 2085 K CB -2.730 29.772 32.500 0.004 0.000 1.262 2085 K HN 0.249 nan 8.250 nan 0.000 0.492 2086 V N -3.155 116.764 119.914 0.009 0.000 3.565 2086 V HA 0.211 4.330 4.120 -0.001 0.000 0.260 2086 V C 0.843 176.950 176.094 0.022 0.000 1.231 2086 V CA -0.003 62.305 62.300 0.014 0.000 1.100 2086 V CB 0.148 31.977 31.823 0.010 0.000 0.807 2086 V HN 0.182 nan 8.190 nan 0.000 0.454 2087 L N 1.345 122.581 121.223 0.020 0.000 2.315 2087 L HA 0.496 4.836 4.340 -0.001 0.000 0.283 2087 L C 0.809 177.702 176.870 0.038 0.000 1.089 2087 L CA 0.427 55.286 54.840 0.032 0.000 0.833 2087 L CB 0.755 42.827 42.059 0.022 0.000 1.170 2087 L HN 0.131 nan 8.230 nan 0.000 0.442 2088 I N 3.495 124.102 120.570 0.062 0.000 2.494 2088 I HA 0.298 4.468 4.170 -0.001 0.000 0.250 2088 I C 1.193 177.335 176.117 0.042 0.000 1.112 2088 I CA 0.746 62.075 61.300 0.049 0.000 1.438 2088 I CB -0.187 37.848 38.000 0.057 0.000 1.111 2088 I HN 0.751 nan 8.210 nan 0.000 0.431 2089 G N 0.162 109.015 108.800 0.088 0.000 2.428 2089 G HA2 0.543 4.503 3.960 -0.001 0.000 0.304 2089 G HA3 0.543 4.503 3.960 -0.001 0.000 0.304 2089 G C -1.971 173.036 174.900 0.179 0.000 1.303 2089 G CA -0.497 44.648 45.100 0.074 0.000 0.825 2089 G HN 0.009 nan 8.290 nan 0.000 0.484 2090 L N -2.757 118.557 121.223 0.150 0.000 2.630 2090 L HA 1.015 5.355 4.340 -0.001 0.000 0.258 2090 L C -1.369 175.613 176.870 0.188 0.000 1.072 2090 L CA -1.042 53.929 54.840 0.219 0.000 0.885 2090 L CB 1.738 43.859 42.059 0.103 0.000 1.502 2090 L HN 0.640 nan 8.230 nan 0.000 0.406 2091 D N -0.500 120.025 120.400 0.208 0.000 2.583 2091 D HA 0.741 5.381 4.640 -0.001 0.000 0.248 2091 D C -2.027 174.357 176.300 0.140 0.000 1.209 2091 D CA -0.185 53.916 54.000 0.168 0.000 0.848 2091 D CB 2.643 43.579 40.800 0.226 0.000 1.431 2091 D HN 0.748 nan 8.370 nan 0.000 0.436 2092 L N 2.431 123.739 121.223 0.142 0.000 2.504 2092 L HA 0.571 4.911 4.340 -0.001 0.000 0.265 2092 L C -1.859 175.155 176.870 0.240 0.000 0.975 2092 L CA -0.198 54.752 54.840 0.183 0.000 0.864 2092 L CB 0.991 43.133 42.059 0.139 0.000 1.212 2092 L HN 0.422 nan 8.230 nan 0.000 0.416 2093 L N 3.967 125.353 121.223 0.272 0.000 2.388 2093 L HA 0.463 4.803 4.340 -0.001 0.000 0.264 2093 L C -1.251 175.779 176.870 0.265 0.000 0.998 2093 L CA -1.018 53.975 54.840 0.255 0.000 0.817 2093 L CB 2.163 44.314 42.059 0.153 0.000 1.338 2093 L HN 0.409 nan 8.230 nan 0.000 0.414 2094 Y N 1.957 122.248 120.300 -0.014 0.000 2.319 2094 Y HA 0.444 4.994 4.550 -0.001 0.000 0.328 2094 Y C -0.357 175.460 175.900 -0.137 0.000 1.133 2094 Y CA -0.066 57.851 58.100 -0.305 0.000 1.265 2094 Y CB 1.071 39.269 38.460 -0.437 0.000 1.218 2094 Y HN 0.623 nan 8.280 nan 0.000 0.508 2095 D N 2.416 122.533 120.400 -0.472 0.000 2.710 2095 D HA 0.224 4.863 4.640 -0.001 0.000 0.276 2095 D C -1.840 174.230 176.300 -0.383 0.000 1.267 2095 D CA -0.590 53.197 54.000 -0.355 0.000 0.772 2095 D CB 1.219 41.945 40.800 -0.125 0.000 1.299 2095 D HN 0.585 nan 8.370 nan 0.000 0.421 2096 E N 1.051 121.106 120.200 -0.240 0.000 2.227 2096 E HA 0.467 4.817 4.350 -0.001 0.000 0.282 2096 E C -0.311 176.301 176.600 0.020 0.000 1.015 2096 E CA -0.629 55.698 56.400 -0.122 0.000 0.823 2096 E CB 1.295 30.931 29.700 -0.107 0.000 1.081 2096 E HN 0.256 nan 8.360 nan 0.000 0.396 2097 I N 1.771 122.378 120.570 0.061 0.000 3.174 2097 I HA 0.427 4.596 4.170 -0.001 0.000 0.313 2097 I C 0.117 176.265 176.117 0.052 0.000 1.155 2097 I CA -0.969 60.377 61.300 0.076 0.000 0.977 2097 I CB 1.712 39.726 38.000 0.024 0.000 1.248 2097 I HN 0.407 nan 8.210 nan 0.000 0.453 2098 R N 0.000 120.486 120.500 -0.024 0.000 2.786 2098 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 2098 R CA 0.000 56.012 56.100 -0.147 0.000 0.921 2098 R CB 0.000 30.152 30.300 -0.246 0.000 0.687 2098 R HN 0.000 nan 8.270 nan 0.000 0.535