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 1r3h_1_B DATA FIRST_RESID 2001 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2001 I C 0.000 176.191 176.117 0.124 0.000 1.063 2001 I CA 0.000 61.325 61.300 0.041 0.000 1.566 2001 I CB 0.000 38.021 38.000 0.035 0.000 1.214 2002 Q N 2.710 122.590 119.800 0.132 0.000 2.695 2002 Q HA 0.443 4.783 4.340 0.000 0.000 0.246 2002 Q C -0.920 175.218 176.000 0.230 0.000 0.961 2002 Q CA -0.461 55.465 55.803 0.205 0.000 0.708 2002 Q CB 2.042 30.866 28.738 0.143 0.000 1.282 2002 Q HN 0.108 nan 8.270 nan 0.000 0.482 2003 R N 0.784 121.462 120.500 0.297 0.000 2.308 2003 R HA 0.339 4.679 4.340 0.000 0.000 0.305 2003 R C 0.023 176.502 176.300 0.299 0.000 1.053 2003 R CA 0.159 56.403 56.100 0.241 0.000 0.957 2003 R CB 1.102 31.511 30.300 0.183 0.000 1.022 2003 R HN 0.198 nan 8.270 nan 0.000 0.461 2004 T N 5.021 119.688 114.554 0.187 0.000 2.875 2004 T HA 0.404 4.754 4.350 0.000 0.000 0.284 2004 T C -2.180 172.555 174.700 0.059 0.000 0.995 2004 T CA -1.824 60.340 62.100 0.107 0.000 1.060 2004 T CB 0.977 69.913 68.868 0.113 0.000 0.967 2004 T HN 0.391 nan 8.240 nan 0.000 0.476 2005 P HA 0.333 nan 4.420 nan 0.000 0.274 2005 P C -1.362 175.967 177.300 0.047 0.000 1.256 2005 P CA -0.646 62.486 63.100 0.052 0.000 0.795 2005 P CB 0.714 32.322 31.700 -0.152 0.000 1.038 2006 K N 1.402 121.849 120.400 0.078 0.000 2.449 2006 K HA 0.493 4.813 4.320 0.000 0.000 0.257 2006 K C -0.231 176.412 176.600 0.071 0.000 0.989 2006 K CA -0.351 55.976 56.287 0.067 0.000 0.916 2006 K CB 0.698 33.241 32.500 0.071 0.000 1.136 2006 K HN 0.347 nan 8.250 nan 0.000 0.439 2007 I N 3.156 123.766 120.570 0.067 0.000 2.395 2007 I HA 0.124 4.294 4.170 0.000 0.000 0.289 2007 I C -0.242 175.959 176.117 0.140 0.000 1.023 2007 I CA -0.429 60.924 61.300 0.089 0.000 1.350 2007 I CB 1.022 39.058 38.000 0.060 0.000 1.409 2007 I HN 0.481 nan 8.210 nan 0.000 0.507 2008 Q N 4.959 124.887 119.800 0.212 0.000 2.345 2008 Q HA 0.614 4.954 4.340 0.000 0.000 0.275 2008 Q C -1.465 174.749 176.000 0.357 0.000 1.063 2008 Q CA -0.744 55.222 55.803 0.272 0.000 0.819 2008 Q CB 3.098 32.009 28.738 0.289 0.000 1.356 2008 Q HN 0.376 nan 8.270 nan 0.000 0.418 2009 V N 2.766 122.890 119.914 0.350 0.000 2.409 2009 V HA 0.707 4.827 4.120 0.000 0.000 0.291 2009 V C -1.025 175.372 176.094 0.506 0.000 1.020 2009 V CA -0.650 61.844 62.300 0.323 0.000 0.848 2009 V CB -0.018 31.972 31.823 0.280 0.000 0.990 2009 V HN 0.790 nan 8.190 nan 0.000 0.430 2010 Y N 1.729 122.128 120.300 0.164 0.000 2.728 2010 Y HA 0.855 5.405 4.550 0.000 0.000 0.330 2010 Y C -0.213 175.674 175.900 -0.021 0.000 1.234 2010 Y CA -1.225 57.003 58.100 0.214 0.000 1.070 2010 Y CB 1.490 40.049 38.460 0.165 0.000 1.300 2010 Y HN 0.481 nan 8.280 nan 0.000 0.467 2011 S N -0.023 115.835 115.700 0.264 0.000 2.472 2011 S HA 0.415 4.885 4.470 0.000 0.000 0.303 2011 S C 0.357 175.058 174.600 0.167 0.000 1.099 2011 S CA -0.980 57.280 58.200 0.100 0.000 1.077 2011 S CB 2.143 65.514 63.200 0.285 0.000 1.031 2011 S HN 0.897 nan 8.310 nan 0.000 0.487 2012 R N 0.729 121.249 120.500 0.034 0.000 2.200 2012 R HA -0.015 4.325 4.340 0.000 0.000 0.234 2012 R C -0.237 175.837 176.300 -0.377 0.000 1.127 2012 R CA 1.512 57.519 56.100 -0.155 0.000 0.989 2012 R CB -0.091 30.078 30.300 -0.220 0.000 0.869 2012 R HN 0.852 nan 8.270 nan 0.000 0.459 2013 H N -2.392 116.782 119.070 0.174 0.000 3.008 2013 H HA 0.318 4.874 4.556 0.000 0.000 0.354 2013 H C -2.544 172.886 175.328 0.170 0.000 1.252 2013 H CA -2.448 53.686 56.048 0.143 0.000 1.117 2013 H CB 1.678 31.509 29.762 0.116 0.000 1.857 2013 H HN -0.123 nan 8.280 nan 0.000 0.547 2014 P HA 0.049 nan 4.420 nan 0.000 0.258 2014 P C -0.838 176.590 177.300 0.212 0.000 1.187 2014 P CA 0.137 63.365 63.100 0.213 0.000 0.767 2014 P CB 0.081 31.868 31.700 0.145 0.000 0.770 2015 A N 3.299 126.280 122.820 0.269 0.000 2.492 2015 A HA 0.290 4.610 4.320 0.000 0.000 0.254 2015 A C 0.359 178.032 177.584 0.149 0.000 1.091 2015 A CA 0.411 52.605 52.037 0.262 0.000 0.768 2015 A CB -0.321 18.997 19.000 0.530 0.000 1.028 2015 A HN 0.457 nan 8.150 nan 0.000 0.498 2016 E N 2.606 122.849 120.200 0.072 0.000 2.281 2016 E HA 0.180 4.530 4.350 0.000 0.000 0.266 2016 E C -0.758 175.841 176.600 -0.003 0.000 0.893 2016 E CA -0.618 55.805 56.400 0.038 0.000 0.798 2016 E CB 0.619 30.334 29.700 0.025 0.000 1.245 2016 E HN 0.701 nan 8.360 nan 0.000 0.410 2017 N N 3.269 121.977 118.700 0.013 0.000 2.374 2017 N HA 0.138 4.878 4.740 0.000 0.000 0.269 2017 N C 0.568 176.065 175.510 -0.023 0.000 1.310 2017 N CA 1.054 54.102 53.050 -0.004 0.000 0.877 2017 N CB 0.645 39.146 38.487 0.024 0.000 1.096 2017 N HN 0.810 nan 8.380 nan 0.000 0.484 2018 G N 0.563 109.333 108.800 -0.050 0.000 2.173 2018 G HA2 -0.177 3.783 3.960 0.000 0.000 0.174 2018 G HA3 -0.177 3.783 3.960 0.000 0.000 0.174 2018 G C -0.603 174.261 174.900 -0.059 0.000 1.025 2018 G CA -0.395 44.677 45.100 -0.047 0.000 0.706 2018 G HN 0.664 nan 8.290 nan 0.000 0.499 2019 K N 0.116 120.460 120.400 -0.092 0.000 2.542 2019 K HA 0.606 4.926 4.320 0.000 0.000 0.259 2019 K C 0.184 176.708 176.600 -0.125 0.000 0.932 2019 K CA -0.172 56.063 56.287 -0.086 0.000 0.820 2019 K CB 1.563 34.025 32.500 -0.063 0.000 1.345 2019 K HN 0.565 nan 8.250 nan 0.000 0.432 2020 S N 2.193 117.835 115.700 -0.098 0.000 2.573 2020 S HA 0.253 4.723 4.470 0.000 0.000 0.277 2020 S C 0.172 174.731 174.600 -0.069 0.000 1.346 2020 S CA 0.556 58.691 58.200 -0.108 0.000 1.034 2020 S CB 0.275 63.431 63.200 -0.073 0.000 0.879 2020 S HN 0.639 nan 8.310 nan 0.000 0.528 2021 N N 0.636 119.286 118.700 -0.084 0.000 3.465 2021 N HA 0.465 5.205 4.740 0.000 0.000 0.332 2021 N C -2.230 173.292 175.510 0.020 0.000 1.492 2021 N CA -0.484 52.640 53.050 0.123 0.000 0.867 2021 N CB 0.407 38.962 38.487 0.114 0.000 1.899 2021 N HN 0.591 nan 8.380 nan 0.000 0.502 2022 F N 0.890 120.992 119.950 0.252 0.000 2.574 2022 F HA 0.473 5.001 4.527 0.000 0.000 0.313 2022 F C -0.533 175.139 175.800 -0.214 0.000 1.130 2022 F CA -0.688 57.349 58.000 0.062 0.000 0.936 2022 F CB 1.630 40.595 39.000 -0.058 0.000 1.219 2022 F HN 0.233 nan 8.300 nan 0.000 0.445 2023 L N 4.295 125.229 121.223 -0.482 0.000 2.262 2023 L HA 0.559 4.899 4.340 0.000 0.000 0.288 2023 L C -1.075 175.504 176.870 -0.485 0.000 1.035 2023 L CA -0.299 53.971 54.840 -0.950 0.000 0.820 2023 L CB 0.546 41.562 42.059 -1.739 0.000 1.204 2023 L HN 0.535 nan 8.230 nan 0.000 0.424 2024 N N 3.678 122.045 118.700 -0.556 0.000 2.405 2024 N HA 0.525 5.265 4.740 0.000 0.000 0.299 2024 N C -1.402 173.862 175.510 -0.411 0.000 1.075 2024 N CA -0.441 52.295 53.050 -0.523 0.000 0.884 2024 N CB 1.651 39.489 38.487 -1.082 0.000 1.194 2024 N HN 0.621 nan 8.380 nan 0.000 0.491 2025 c N 3.364 121.914 118.600 -0.083 0.000 2.316 2025 c HA 0.407 4.977 4.570 0.000 0.000 0.324 2025 c C -1.241 173.036 174.090 0.311 0.000 1.226 2025 c CA -0.650 55.735 56.329 0.093 0.000 1.450 2025 c CB -1.245 41.310 42.510 0.076 0.000 2.123 2025 c HN 0.697 nan 8.230 nan 0.000 0.454 2026 Y N 5.695 126.152 120.300 0.262 0.000 2.353 2026 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 2026 Y C -0.296 175.772 175.900 0.279 0.000 0.972 2026 Y CA -0.391 57.904 58.100 0.324 0.000 1.157 2026 Y CB 1.139 39.852 38.460 0.421 0.000 1.157 2026 Y HN 0.528 nan 8.280 nan 0.000 0.495 2027 V N 5.949 125.858 119.914 -0.008 0.000 2.459 2027 V HA 0.773 4.893 4.120 0.000 0.000 0.295 2027 V C -0.396 175.703 176.094 0.009 0.000 1.029 2027 V CA -0.346 61.963 62.300 0.016 0.000 0.874 2027 V CB 1.148 33.015 31.823 0.073 0.000 0.985 2027 V HN 0.847 nan 8.190 nan 0.000 0.438 2028 S N 1.790 117.562 115.700 0.121 0.000 2.757 2028 S HA 0.757 5.227 4.470 0.000 0.000 0.285 2028 S C 0.635 175.356 174.600 0.201 0.000 1.196 2028 S CA 0.061 58.341 58.200 0.134 0.000 0.856 2028 S CB 1.182 64.313 63.200 -0.115 0.000 1.212 2028 S HN 2.307 nan 8.310 nan 0.000 0.516 2029 G N 0.483 109.326 108.800 0.070 0.000 2.233 2029 G HA2 -0.196 3.764 3.960 0.000 0.000 0.270 2029 G HA3 -0.196 3.764 3.960 0.000 0.000 0.270 2029 G C -0.200 174.768 174.900 0.113 0.000 1.011 2029 G CA 1.031 46.170 45.100 0.065 0.000 0.762 2029 G HN 1.703 nan 8.290 nan 0.000 0.511 2030 F N -1.630 118.370 119.950 0.083 0.000 2.541 2030 F HA 0.916 5.443 4.527 0.000 0.000 0.331 2030 F C -0.211 175.768 175.800 0.299 0.000 1.057 2030 F CA -1.983 56.057 58.000 0.067 0.000 0.975 2030 F CB 1.554 40.428 39.000 -0.210 0.000 1.246 2030 F HN 0.269 nan 8.300 nan 0.000 0.484 2031 H N 0.729 120.083 119.070 0.473 0.000 3.153 2031 H HA 0.330 4.886 4.556 0.000 0.000 0.323 2031 H C -3.155 172.458 175.328 0.474 0.000 1.096 2031 H CA -1.310 54.981 56.048 0.405 0.000 1.385 2031 H CB 2.356 32.182 29.762 0.107 0.000 2.027 2031 H HN 0.559 nan 8.280 nan 0.000 0.499 2032 P HA 0.033 nan 4.420 nan 0.000 0.274 2032 P C 0.563 178.126 177.300 0.439 0.000 1.256 2032 P CA 0.031 63.211 63.100 0.133 0.000 0.795 2032 P CB 1.142 32.862 31.700 0.034 0.000 1.038 2033 S N -1.040 114.820 115.700 0.267 0.000 2.419 2033 S HA -0.192 4.278 4.470 0.000 0.000 0.235 2033 S C 0.885 175.596 174.600 0.185 0.000 1.019 2033 S CA 0.938 59.229 58.200 0.151 0.000 0.982 2033 S CB -1.277 61.731 63.200 -0.320 0.000 0.789 2033 S HN 0.547 nan 8.310 nan 0.000 0.490 2034 D N 1.631 122.084 120.400 0.089 0.000 2.422 2034 D HA 0.199 4.839 4.640 0.000 0.000 0.283 2034 D C -0.588 175.730 176.300 0.031 0.000 1.428 2034 D CA 0.194 54.203 54.000 0.015 0.000 1.117 2034 D CB -0.551 40.219 40.800 -0.049 0.000 1.120 2034 D HN 0.172 nan 8.370 nan 0.000 0.543 2035 I N 2.381 122.962 120.570 0.017 0.000 3.002 2035 I HA 0.476 4.646 4.170 0.000 0.000 0.310 2035 I C -0.858 175.221 176.117 -0.064 0.000 1.087 2035 I CA -1.353 59.921 61.300 -0.044 0.000 1.017 2035 I CB 2.150 39.981 38.000 -0.282 0.000 1.226 2035 I HN 0.331 nan 8.210 nan 0.000 0.443 2036 E N 3.835 123.968 120.200 -0.112 0.000 2.432 2036 E HA 0.513 4.863 4.350 0.000 0.000 0.272 2036 E C -2.085 174.375 176.600 -0.233 0.000 0.937 2036 E CA -0.312 55.999 56.400 -0.148 0.000 0.812 2036 E CB 1.351 30.990 29.700 -0.103 0.000 1.377 2036 E HN 0.346 nan 8.360 nan 0.000 0.399 2037 V N 4.042 123.700 119.914 -0.426 0.000 2.459 2037 V HA 0.429 4.549 4.120 0.000 0.000 0.295 2037 V C -0.333 175.457 176.094 -0.506 0.000 1.029 2037 V CA -0.674 61.315 62.300 -0.519 0.000 0.874 2037 V CB 1.789 33.149 31.823 -0.772 0.000 0.985 2037 V HN 0.669 nan 8.190 nan 0.000 0.438 2038 D N 3.550 123.776 120.400 -0.290 0.000 2.481 2038 D HA 0.549 5.189 4.640 0.000 0.000 0.244 2038 D C -0.757 175.459 176.300 -0.139 0.000 1.057 2038 D CA -0.312 53.566 54.000 -0.203 0.000 0.848 2038 D CB 2.691 43.414 40.800 -0.128 0.000 1.388 2038 D HN 0.303 nan 8.370 nan 0.000 0.475 2039 L N 2.443 123.604 121.223 -0.103 0.000 2.295 2039 L HA 0.448 4.788 4.340 0.000 0.000 0.285 2039 L C -0.235 176.629 176.870 -0.011 0.000 1.035 2039 L CA -0.663 54.145 54.840 -0.052 0.000 0.806 2039 L CB 0.969 42.992 42.059 -0.060 0.000 1.214 2039 L HN 0.126 nan 8.230 nan 0.000 0.426 2040 L N 3.807 125.043 121.223 0.021 0.000 2.334 2040 L HA 0.564 4.904 4.340 0.000 0.000 0.272 2040 L C -0.105 176.790 176.870 0.043 0.000 1.020 2040 L CA -0.640 54.213 54.840 0.021 0.000 0.812 2040 L CB 1.474 43.537 42.059 0.008 0.000 1.264 2040 L HN 0.491 nan 8.230 nan 0.000 0.439 2041 K N 2.636 123.018 120.400 -0.029 0.000 2.572 2041 K HA 0.248 4.568 4.320 0.000 0.000 0.244 2041 K C -0.664 175.820 176.600 -0.194 0.000 0.965 2041 K CA -0.429 55.749 56.287 -0.183 0.000 0.943 2041 K CB 0.517 32.974 32.500 -0.072 0.000 1.154 2041 K HN 0.714 nan 8.250 nan 0.000 0.447 2042 N N 3.125 121.684 118.700 -0.234 0.000 2.756 2042 N HA -0.198 4.542 4.740 0.000 0.000 0.248 2042 N C 0.588 176.056 175.510 -0.070 0.000 1.062 2042 N CA 1.501 54.471 53.050 -0.134 0.000 0.696 2042 N CB -1.179 37.231 38.487 -0.128 0.000 0.946 2042 N HN 1.130 nan 8.380 nan 0.000 0.548 2043 G N -0.415 108.356 108.800 -0.050 0.000 2.304 2043 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 2043 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 2043 G C -0.143 174.742 174.900 -0.025 0.000 1.014 2043 G CA 0.836 45.920 45.100 -0.026 0.000 0.619 2043 G HN 0.809 nan 8.290 nan 0.000 0.525 2044 E N 1.115 121.295 120.200 -0.033 0.000 2.227 2044 E HA 0.486 4.836 4.350 0.000 0.000 0.282 2044 E C 0.434 177.022 176.600 -0.019 0.000 1.015 2044 E CA -0.887 55.498 56.400 -0.024 0.000 0.823 2044 E CB 0.935 30.621 29.700 -0.024 0.000 1.081 2044 E HN 0.510 nan 8.360 nan 0.000 0.396 2045 R N 5.317 125.807 120.500 -0.018 0.000 2.351 2045 R HA 0.126 4.466 4.340 0.000 0.000 0.318 2045 R C -0.236 176.057 176.300 -0.011 0.000 1.055 2045 R CA -0.380 55.709 56.100 -0.019 0.000 0.968 2045 R CB 0.060 30.343 30.300 -0.029 0.000 0.974 2045 R HN 0.605 nan 8.270 nan 0.000 0.439 2046 I N 3.717 124.286 120.570 -0.001 0.000 2.752 2046 I HA -0.135 4.035 4.170 0.000 0.000 0.287 2046 I C 1.613 177.728 176.117 -0.003 0.000 1.188 2046 I CA 0.446 61.752 61.300 0.010 0.000 1.427 2046 I CB 0.778 38.794 38.000 0.027 0.000 1.365 2046 I HN 0.811 nan 8.210 nan 0.000 0.585 2047 E N 4.259 124.460 120.200 0.002 0.000 2.086 2047 E HA -0.013 4.337 4.350 0.000 0.000 0.190 2047 E C 0.519 177.118 176.600 -0.002 0.000 0.975 2047 E CA 0.826 57.225 56.400 -0.002 0.000 0.813 2047 E CB 0.395 30.096 29.700 0.001 0.000 0.768 2047 E HN 0.311 nan 8.360 nan 0.000 0.457 2048 K N 1.301 121.701 120.400 0.001 0.000 2.347 2048 K HA 0.279 4.599 4.320 0.000 0.000 0.262 2048 K C -1.551 175.044 176.600 -0.008 0.000 1.052 2048 K CA -0.344 55.943 56.287 0.000 0.000 0.946 2048 K CB 1.444 33.946 32.500 0.004 0.000 1.220 2048 K HN -0.042 nan 8.250 nan 0.000 0.450 2049 V N 3.173 123.084 119.914 -0.004 0.000 2.628 2049 V HA 0.331 4.451 4.120 0.000 0.000 0.306 2049 V C -0.241 175.839 176.094 -0.023 0.000 1.045 2049 V CA -0.902 61.389 62.300 -0.014 0.000 0.905 2049 V CB 2.124 33.964 31.823 0.029 0.000 0.997 2049 V HN 0.648 nan 8.190 nan 0.000 0.436 2050 E N 3.355 123.415 120.200 -0.233 0.000 2.222 2050 E HA 0.626 4.976 4.350 0.000 0.000 0.267 2050 E C -1.025 175.343 176.600 -0.386 0.000 0.963 2050 E CA -0.669 55.504 56.400 -0.378 0.000 0.837 2050 E CB 1.550 30.798 29.700 -0.754 0.000 1.183 2050 E HN 0.884 nan 8.360 nan 0.000 0.403 2051 H N -1.497 117.341 119.070 -0.388 0.000 2.961 2051 H HA 0.466 5.022 4.556 0.000 0.000 0.371 2051 H C -0.982 174.249 175.328 -0.163 0.000 1.190 2051 H CA -1.161 54.649 56.048 -0.395 0.000 1.138 2051 H CB 0.835 30.181 29.762 -0.694 0.000 1.816 2051 H HN 0.494 nan 8.280 nan 0.000 0.551 2052 S N 1.324 116.978 115.700 -0.076 0.000 2.632 2052 S HA 0.149 4.619 4.470 0.000 0.000 0.267 2052 S C -0.179 174.395 174.600 -0.044 0.000 1.276 2052 S CA -0.893 57.294 58.200 -0.022 0.000 0.998 2052 S CB 0.842 64.104 63.200 0.103 0.000 0.953 2052 S HN 0.590 nan 8.310 nan 0.000 0.547 2053 D N 0.829 121.210 120.400 -0.031 0.000 2.382 2053 D HA 0.135 4.775 4.640 0.000 0.000 0.245 2053 D C -0.048 176.238 176.300 -0.023 0.000 1.120 2053 D CA -0.323 53.664 54.000 -0.021 0.000 0.890 2053 D CB 0.671 41.457 40.800 -0.023 0.000 1.201 2053 D HN 0.483 nan 8.370 nan 0.000 0.433 2054 L N 2.183 123.381 121.223 -0.040 0.000 2.565 2054 L HA 0.043 4.383 4.340 0.000 0.000 0.275 2054 L C 0.096 176.907 176.870 -0.097 0.000 1.137 2054 L CA 0.637 55.415 54.840 -0.104 0.000 0.915 2054 L CB 0.042 41.996 42.059 -0.173 0.000 1.232 2054 L HN 0.159 nan 8.230 nan 0.000 0.473 2055 S N 4.638 120.180 115.700 -0.263 0.000 2.578 2055 S HA 0.779 5.249 4.470 0.000 0.000 0.301 2055 S C -0.708 173.589 174.600 -0.505 0.000 1.091 2055 S CA -0.724 57.248 58.200 -0.381 0.000 1.032 2055 S CB 0.739 63.690 63.200 -0.415 0.000 1.064 2055 S HN 0.437 nan 8.310 nan 0.000 0.508 2056 F N 0.980 120.837 119.950 -0.155 0.000 2.495 2056 F HA 0.745 5.272 4.527 0.000 0.000 0.327 2056 F C 0.344 176.192 175.800 0.080 0.000 1.103 2056 F CA -0.979 56.986 58.000 -0.058 0.000 0.949 2056 F CB 0.503 39.465 39.000 -0.064 0.000 1.142 2056 F HN 0.400 nan 8.300 nan 0.000 0.457 2057 S N 2.225 118.131 115.700 0.343 0.000 2.687 2057 S HA 0.002 4.472 4.470 0.000 0.000 0.248 2057 S C 1.274 175.857 174.600 -0.028 0.000 1.390 2057 S CA -0.486 57.850 58.200 0.226 0.000 0.963 2057 S CB 0.333 63.620 63.200 0.144 0.000 0.957 2057 S HN 0.735 nan 8.310 nan 0.000 0.584 2058 K N 1.166 121.492 120.400 -0.123 0.000 2.365 2058 K HA -0.081 4.240 4.320 0.000 0.000 0.199 2058 K C 0.391 176.736 176.600 -0.424 0.000 1.045 2058 K CA 0.976 57.107 56.287 -0.261 0.000 0.962 2058 K CB -0.419 31.974 32.500 -0.179 0.000 0.759 2058 K HN 0.708 nan 8.250 nan 0.000 0.469 2059 D N -0.958 119.268 120.400 -0.289 0.000 2.525 2059 D HA -0.029 4.611 4.640 0.000 0.000 0.229 2059 D C -0.207 176.006 176.300 -0.144 0.000 1.202 2059 D CA -0.680 53.158 54.000 -0.270 0.000 0.828 2059 D CB -0.478 40.273 40.800 -0.082 0.000 1.008 2059 D HN 0.320 nan 8.370 nan 0.000 0.493 2060 W N 0.095 121.402 121.300 0.012 0.000 2.062 2060 W HA -0.290 4.370 4.660 0.000 0.000 0.257 2060 W C 0.480 176.843 176.519 -0.259 0.000 1.024 2060 W CA 0.478 57.733 57.345 -0.150 0.000 0.471 2060 W CB -2.224 27.080 29.460 -0.260 0.000 2.039 2060 W HN 0.259 nan 8.180 nan 0.000 1.321 2061 S N 1.123 116.823 115.700 0.000 0.000 2.505 2061 S HA 0.525 4.995 4.470 0.000 0.000 0.276 2061 S C -0.174 174.349 174.600 -0.128 0.000 1.274 2061 S CA -0.653 57.504 58.200 -0.071 0.000 1.053 2061 S CB 0.321 63.509 63.200 -0.020 0.000 0.919 2061 S HN 0.121 nan 8.310 nan 0.000 0.490 2062 F N 3.545 123.311 119.950 -0.308 0.000 2.429 2062 F HA 0.376 4.903 4.527 0.000 0.000 0.348 2062 F C 0.326 175.720 175.800 -0.676 0.000 1.109 2062 F CA -0.636 57.035 58.000 -0.549 0.000 1.232 2062 F CB 0.705 39.259 39.000 -0.744 0.000 1.157 2062 F HN 0.747 nan 8.300 nan 0.000 0.564 2063 Y N 1.520 121.815 120.300 -0.008 0.000 2.477 2063 Y HA 0.830 5.380 4.550 0.000 0.000 0.347 2063 Y C -1.761 174.247 175.900 0.180 0.000 0.981 2063 Y CA -1.703 56.415 58.100 0.030 0.000 1.033 2063 Y CB 0.994 39.453 38.460 -0.002 0.000 1.245 2063 Y HN 0.433 nan 8.280 nan 0.000 0.455 2064 L N 3.824 125.268 121.223 0.369 0.000 2.393 2064 L HA 0.631 4.971 4.340 0.000 0.000 0.260 2064 L C -1.638 175.474 176.870 0.402 0.000 1.002 2064 L CA -1.192 53.835 54.840 0.313 0.000 0.818 2064 L CB 2.712 44.910 42.059 0.232 0.000 1.369 2064 L HN 0.783 nan 8.230 nan 0.000 0.412 2065 L N 1.545 122.979 121.223 0.352 0.000 2.376 2065 L HA 0.547 4.887 4.340 0.000 0.000 0.275 2065 L C -1.599 175.409 176.870 0.231 0.000 0.987 2065 L CA 0.053 55.149 54.840 0.427 0.000 0.828 2065 L CB 1.246 43.562 42.059 0.428 0.000 1.249 2065 L HN 0.291 nan 8.230 nan 0.000 0.409 2066 Y N 5.196 125.645 120.300 0.249 0.000 2.361 2066 Y HA 0.659 5.209 4.550 0.000 0.000 0.332 2066 Y C -0.273 175.721 175.900 0.156 0.000 1.101 2066 Y CA 0.061 58.245 58.100 0.140 0.000 1.137 2066 Y CB 1.474 39.965 38.460 0.052 0.000 1.207 2066 Y HN 0.661 nan 8.280 nan 0.000 0.463 2067 Y N -1.568 118.826 120.300 0.156 0.000 2.958 2067 Y HA 0.819 5.369 4.550 0.000 0.000 0.315 2067 Y C -0.981 174.958 175.900 0.065 0.000 1.541 2067 Y CA -1.358 56.773 58.100 0.051 0.000 1.087 2067 Y CB 1.623 40.114 38.460 0.050 0.000 1.593 2067 Y HN 0.517 nan 8.280 nan 0.000 0.446 2068 T N 0.314 115.063 114.554 0.324 0.000 3.247 2068 T HA 0.129 4.479 4.350 0.000 0.000 0.395 2068 T C -1.892 172.815 174.700 0.012 0.000 1.772 2068 T CA -0.699 61.483 62.100 0.137 0.000 1.117 2068 T CB 1.037 69.894 68.868 -0.018 0.000 1.626 2068 T HN 0.999 nan 8.240 nan 0.000 0.481 2069 E N 2.629 122.709 120.200 -0.200 0.000 2.404 2069 E HA 0.557 4.907 4.350 0.000 0.000 0.261 2069 E C -0.766 175.780 176.600 -0.091 0.000 1.074 2069 E CA -0.275 55.804 56.400 -0.535 0.000 0.917 2069 E CB 0.425 29.740 29.700 -0.642 0.000 0.965 2069 E HN 0.467 nan 8.360 nan 0.000 0.433 2070 F N -0.566 119.170 119.950 -0.357 0.000 2.741 2070 F HA 0.375 4.902 4.527 0.000 0.000 0.311 2070 F C -1.555 174.121 175.800 -0.207 0.000 1.149 2070 F CA -1.093 56.756 58.000 -0.252 0.000 0.930 2070 F CB 1.022 39.818 39.000 -0.339 0.000 1.312 2070 F HN 0.228 nan 8.300 nan 0.000 0.450 2071 T N 1.273 115.559 114.554 -0.447 0.000 3.150 2071 T HA 0.530 4.880 4.350 0.000 0.000 0.383 2071 T C -2.946 171.456 174.700 -0.496 0.000 1.313 2071 T CA -1.639 60.188 62.100 -0.456 0.000 1.235 2071 T CB 0.542 69.298 68.868 -0.187 0.000 1.088 2071 T HN 0.596 nan 8.240 nan 0.000 0.556 2072 P HA 0.207 nan 4.420 nan 0.000 0.265 2072 P C -0.351 176.913 177.300 -0.060 0.000 1.187 2072 P CA 0.209 63.037 63.100 -0.452 0.000 0.766 2072 P CB 0.559 32.045 31.700 -0.356 0.000 0.820 2073 T N 1.584 116.222 114.554 0.139 0.000 2.893 2073 T HA 0.129 4.479 4.350 0.000 0.000 0.293 2073 T C 1.100 175.899 174.700 0.165 0.000 1.027 2073 T CA -0.364 61.808 62.100 0.120 0.000 0.988 2073 T CB 1.812 70.740 68.868 0.100 0.000 1.043 2073 T HN 0.366 nan 8.240 nan 0.000 0.461 2074 E N 1.252 121.517 120.200 0.107 0.000 2.209 2074 E HA -0.147 4.203 4.350 0.000 0.000 0.196 2074 E C 1.510 178.167 176.600 0.095 0.000 0.993 2074 E CA 1.404 57.861 56.400 0.096 0.000 0.819 2074 E CB 0.223 29.957 29.700 0.057 0.000 0.745 2074 E HN 0.356 nan 8.360 nan 0.000 0.477 2075 K N 0.123 120.575 120.400 0.085 0.000 2.244 2075 K HA 0.029 4.349 4.320 0.000 0.000 0.200 2075 K C 0.027 176.667 176.600 0.067 0.000 1.052 2075 K CA 0.116 56.440 56.287 0.062 0.000 0.980 2075 K CB 0.484 33.007 32.500 0.038 0.000 0.838 2075 K HN 0.018 nan 8.250 nan 0.000 0.481 2076 D N 2.282 122.732 120.400 0.083 0.000 2.488 2076 D HA -0.039 4.601 4.640 0.000 0.000 0.238 2076 D C -0.438 175.891 176.300 0.048 0.000 1.138 2076 D CA 0.966 54.976 54.000 0.016 0.000 0.873 2076 D CB 0.777 41.592 40.800 0.026 0.000 1.183 2076 D HN 0.155 nan 8.370 nan 0.000 0.458 2077 E N 1.502 121.638 120.200 -0.107 0.000 2.176 2077 E HA 0.270 4.620 4.350 0.000 0.000 0.267 2077 E C -0.864 175.646 176.600 -0.150 0.000 0.893 2077 E CA -0.574 55.837 56.400 0.018 0.000 0.761 2077 E CB 1.301 31.022 29.700 0.036 0.000 1.133 2077 E HN 0.345 nan 8.360 nan 0.000 0.409 2078 Y N 0.786 121.257 120.300 0.285 0.000 2.568 2078 Y HA 0.765 5.315 4.550 0.000 0.000 0.327 2078 Y C 0.310 176.326 175.900 0.193 0.000 1.163 2078 Y CA -0.686 57.533 58.100 0.199 0.000 1.219 2078 Y CB 1.970 40.511 38.460 0.134 0.000 1.308 2078 Y HN 0.576 nan 8.280 nan 0.000 0.503 2079 A N -0.163 122.815 122.820 0.262 0.000 2.567 2079 A HA 0.529 4.849 4.320 0.000 0.000 0.291 2079 A C -2.022 175.619 177.584 0.095 0.000 1.048 2079 A CA -0.780 51.364 52.037 0.178 0.000 0.661 2079 A CB 0.659 19.733 19.000 0.123 0.000 1.288 2079 A HN 0.810 nan 8.150 nan 0.000 0.424 2080 c N 1.174 119.819 118.600 0.074 0.000 2.329 2080 c HA 0.844 5.414 4.570 0.000 0.000 0.329 2080 c C -0.029 174.060 174.090 -0.001 0.000 1.275 2080 c CA -0.442 55.899 56.329 0.019 0.000 1.726 2080 c CB 0.500 43.028 42.510 0.029 0.000 2.291 2080 c HN 0.761 nan 8.230 nan 0.000 0.514 2081 R N 4.885 125.359 120.500 -0.043 0.000 2.409 2081 R HA 0.678 5.018 4.340 0.000 0.000 0.313 2081 R C -1.629 174.618 176.300 -0.087 0.000 0.953 2081 R CA -0.186 55.884 56.100 -0.049 0.000 0.849 2081 R CB 1.407 31.681 30.300 -0.044 0.000 1.171 2081 R HN 0.682 nan 8.270 nan 0.000 0.458 2082 V N 3.755 123.626 119.914 -0.072 0.000 2.628 2082 V HA 0.506 4.626 4.120 0.000 0.000 0.306 2082 V C -0.277 175.777 176.094 -0.067 0.000 1.045 2082 V CA -1.056 61.185 62.300 -0.097 0.000 0.905 2082 V CB 2.051 33.818 31.823 -0.095 0.000 0.997 2082 V HN 0.660 nan 8.190 nan 0.000 0.436 2083 N N 1.319 119.976 118.700 -0.072 0.000 2.397 2083 N HA 0.423 5.163 4.740 0.000 0.000 0.291 2083 N C -1.559 173.964 175.510 0.022 0.000 1.065 2083 N CA -0.416 52.618 53.050 -0.025 0.000 0.884 2083 N CB 1.996 40.461 38.487 -0.036 0.000 1.551 2083 N HN 0.952 nan 8.380 nan 0.000 0.487 2084 H N 0.959 119.981 119.070 -0.080 0.000 2.834 2084 H HA 0.302 4.858 4.556 0.000 0.000 0.369 2084 H C 0.708 176.023 175.328 -0.022 0.000 1.174 2084 H CA -0.654 55.355 56.048 -0.065 0.000 1.165 2084 H CB 2.089 31.817 29.762 -0.057 0.000 1.820 2084 H HN 0.278 nan 8.280 nan 0.000 0.558 2085 V N 0.728 120.476 119.914 -0.278 0.000 3.592 2085 V HA -0.055 4.065 4.120 0.000 0.000 0.272 2085 V C 1.569 177.626 176.094 -0.062 0.000 1.228 2085 V CA 1.324 63.532 62.300 -0.154 0.000 1.173 2085 V CB -1.243 30.472 31.823 -0.179 0.000 0.873 2085 V HN 0.801 nan 8.190 nan 0.000 0.476 2086 T N -1.980 112.589 114.554 0.025 0.000 3.034 2086 T HA 0.333 4.683 4.350 0.000 0.000 0.248 2086 T C 0.660 175.414 174.700 0.090 0.000 1.040 2086 T CA -0.110 62.053 62.100 0.104 0.000 1.107 2086 T CB -0.272 68.743 68.868 0.246 0.000 0.932 2086 T HN 0.405 nan 8.240 nan 0.000 0.474 2087 L N 2.621 123.901 121.223 0.096 0.000 2.380 2087 L HA 0.348 4.688 4.340 0.000 0.000 0.273 2087 L C 1.235 178.126 176.870 0.036 0.000 1.138 2087 L CA -0.619 54.258 54.840 0.063 0.000 0.832 2087 L CB 0.810 42.905 42.059 0.059 0.000 1.124 2087 L HN 0.156 nan 8.230 nan 0.000 0.454 2088 S N 1.214 116.931 115.700 0.028 0.000 2.515 2088 S HA -0.046 4.424 4.470 0.000 0.000 0.231 2088 S C 0.312 174.919 174.600 0.011 0.000 0.987 2088 S CA 0.294 58.504 58.200 0.017 0.000 0.936 2088 S CB -0.267 62.942 63.200 0.016 0.000 0.766 2088 S HN 0.787 nan 8.310 nan 0.000 0.528 2089 Q N -0.913 118.894 119.800 0.013 0.000 2.721 2089 Q HA 0.348 4.688 4.340 0.000 0.000 0.282 2089 Q C -3.632 172.372 176.000 0.006 0.000 0.932 2089 Q CA -1.917 53.889 55.803 0.006 0.000 0.816 2089 Q CB 0.265 29.006 28.738 0.005 0.000 1.506 2089 Q HN -0.154 nan 8.270 nan 0.000 0.399 2090 P HA 0.023 nan 4.420 nan 0.000 0.262 2090 P C -1.063 176.236 177.300 -0.002 0.000 1.182 2090 P CA 0.242 63.338 63.100 -0.008 0.000 0.761 2090 P CB 0.406 32.097 31.700 -0.016 0.000 0.795 2091 K N 3.312 123.711 120.400 -0.002 0.000 2.098 2091 K HA 0.548 4.868 4.320 0.000 0.000 0.258 2091 K C -0.029 176.573 176.600 0.005 0.000 0.973 2091 K CA -0.630 55.661 56.287 0.006 0.000 0.898 2091 K CB 1.461 33.968 32.500 0.010 0.000 1.057 2091 K HN 0.400 nan 8.250 nan 0.000 0.447 2092 I N 1.694 122.274 120.570 0.016 0.000 2.468 2092 I HA 0.172 4.342 4.170 0.000 0.000 0.285 2092 I C -0.733 175.409 176.117 0.042 0.000 1.039 2092 I CA -1.057 60.258 61.300 0.024 0.000 1.074 2092 I CB 1.988 40.002 38.000 0.022 0.000 1.228 2092 I HN 0.092 nan 8.210 nan 0.000 0.436 2093 V N 6.137 126.085 119.914 0.057 0.000 2.394 2093 V HA 0.354 4.474 4.120 0.000 0.000 0.282 2093 V C 0.106 176.269 176.094 0.115 0.000 1.031 2093 V CA -0.872 61.478 62.300 0.083 0.000 0.881 2093 V CB 1.488 33.369 31.823 0.097 0.000 0.982 2093 V HN 0.606 nan 8.190 nan 0.000 0.451 2094 K N 3.736 124.207 120.400 0.118 0.000 2.201 2094 K HA 0.235 4.556 4.320 0.000 0.000 0.278 2094 K C -0.507 176.223 176.600 0.218 0.000 1.027 2094 K CA -0.448 55.933 56.287 0.157 0.000 0.909 2094 K CB 1.203 33.767 32.500 0.106 0.000 1.062 2094 K HN 0.708 nan 8.250 nan 0.000 0.465 2095 W N 4.402 125.767 121.300 0.109 0.000 2.223 2095 W HA -0.026 4.634 4.660 0.000 0.000 0.334 2095 W C -0.241 176.352 176.519 0.123 0.000 1.334 2095 W CA 0.236 57.654 57.345 0.123 0.000 1.246 2095 W CB 0.406 29.953 29.460 0.144 0.000 1.184 2095 W HN 0.471 nan 8.180 nan 0.000 0.563 2096 D N 4.907 124.989 120.400 -0.530 0.000 2.256 2096 D HA 0.198 4.838 4.640 0.000 0.000 0.240 2096 D C 0.887 176.438 176.300 -1.248 0.000 1.062 2096 D CA -0.387 53.212 54.000 -0.667 0.000 0.832 2096 D CB 1.207 41.849 40.800 -0.263 0.000 1.135 2096 D HN 0.556 nan 8.370 nan 0.000 0.484 2097 R N 1.586 121.366 120.500 -1.201 0.000 2.280 2097 R HA -0.007 4.333 4.340 0.000 0.000 0.207 2097 R C 0.014 176.150 176.300 -0.273 0.000 1.043 2097 R CA 0.765 56.314 56.100 -0.918 0.000 1.006 2097 R CB 0.320 30.287 30.300 -0.555 0.000 0.885 2097 R HN 0.394 nan 8.270 nan 0.000 0.467 2098 D N -0.230 120.027 120.400 -0.239 0.000 2.696 2098 D HA 0.246 4.886 4.640 0.000 0.000 0.269 2098 D C 0.218 176.486 176.300 -0.053 0.000 1.319 2098 D CA 0.143 54.089 54.000 -0.091 0.000 0.826 2098 D CB 0.580 41.331 40.800 -0.083 0.000 1.086 2098 D HN 0.059 nan 8.370 nan 0.000 0.481 2099 M N 0.000 119.580 119.600 -0.033 0.000 2.572 2099 M HA 0.000 4.480 4.480 0.000 0.000 0.227 2099 M CA 0.000 55.322 55.300 0.037 0.000 0.988 2099 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2099 M HN 0.000 nan 8.290 nan 0.000 0.411