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 2oaw_1_B DATA FIRST_RESID 2006 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VKITVNGKTY DATA SEQUENCE ERQGFVPAAY VKKLD 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 2006 K HA 0.000 nan 4.320 nan 0.000 0.191 2006 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2006 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 2006 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 2007 E N 2.032 122.209 120.200 -0.038 0.000 2.313 2007 E HA 0.310 4.660 4.350 0.000 0.000 0.276 2007 E C -0.732 175.852 176.600 -0.027 0.000 1.031 2007 E CA -0.128 56.247 56.400 -0.042 0.000 0.857 2007 E CB 1.005 30.661 29.700 -0.073 0.000 1.040 2007 E HN 0.194 nan 8.360 nan 0.000 0.408 2008 L N 2.613 123.829 121.223 -0.012 0.000 2.330 2008 L HA 0.558 4.898 4.340 0.000 0.000 0.271 2008 L C -0.278 176.608 176.870 0.026 0.000 1.013 2008 L CA -1.086 53.758 54.840 0.007 0.000 0.816 2008 L CB 1.734 43.797 42.059 0.008 0.000 1.287 2008 L HN 0.301 nan 8.230 nan 0.000 0.435 2009 V N 0.165 120.110 119.914 0.051 0.000 2.962 2009 V HA 0.607 4.727 4.120 0.000 0.000 0.313 2009 V C -0.861 175.270 176.094 0.062 0.000 1.099 2009 V CA -0.961 61.390 62.300 0.085 0.000 0.971 2009 V CB 2.076 33.999 31.823 0.166 0.000 1.028 2009 V HN 0.570 nan 8.190 nan 0.000 0.430 2010 L N 3.460 124.711 121.223 0.046 0.000 2.307 2010 L HA 0.892 5.232 4.340 0.000 0.000 0.282 2010 L C 0.576 177.447 176.870 0.002 0.000 1.051 2010 L CA -0.128 54.720 54.840 0.014 0.000 0.804 2010 L CB 1.085 43.137 42.059 -0.012 0.000 1.197 2010 L HN 1.140 nan 8.230 nan 0.000 0.431 2011 A N 5.708 128.530 122.820 0.003 0.000 2.404 2011 A HA 0.335 4.655 4.320 0.000 0.000 0.273 2011 A C 0.881 178.388 177.584 -0.128 0.000 1.144 2011 A CA -0.222 51.810 52.037 -0.009 0.000 0.806 2011 A CB -0.099 18.931 19.000 0.050 0.000 1.080 2011 A HN 0.989 nan 8.150 nan 0.000 0.509 2012 L N 1.619 122.665 121.223 -0.294 0.000 2.162 2012 L HA 0.058 4.398 4.340 0.000 0.000 0.205 2012 L C -0.157 176.219 176.870 -0.824 0.000 1.086 2012 L CA 0.877 55.309 54.840 -0.680 0.000 0.778 2012 L CB -0.346 41.065 42.059 -1.080 0.000 0.928 2012 L HN 0.773 nan 8.230 nan 0.000 0.446 2013 Y N -2.172 118.074 120.300 -0.090 0.000 2.609 2013 Y HA 0.347 4.897 4.550 0.000 0.000 0.342 2013 Y C -0.413 175.532 175.900 0.075 0.000 1.058 2013 Y CA -2.146 55.899 58.100 -0.091 0.000 1.055 2013 Y CB 0.350 38.608 38.460 -0.337 0.000 1.292 2013 Y HN -0.223 nan 8.280 nan 0.000 0.476 2014 D N 0.962 121.517 120.400 0.259 0.000 2.488 2014 D HA 0.028 4.668 4.640 0.000 0.000 0.238 2014 D C -1.233 175.319 176.300 0.421 0.000 1.138 2014 D CA 1.009 55.160 54.000 0.253 0.000 0.873 2014 D CB 0.170 41.069 40.800 0.164 0.000 1.183 2014 D HN 0.488 nan 8.370 nan 0.000 0.458 2015 Y N 1.324 121.770 120.300 0.243 0.000 2.386 2015 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 2015 Y C -0.893 175.095 175.900 0.147 0.000 1.002 2015 Y CA -0.879 57.362 58.100 0.235 0.000 1.068 2015 Y CB 1.298 39.899 38.460 0.235 0.000 1.203 2015 Y HN 0.190 nan 8.280 nan 0.000 0.443 2016 Q N 4.818 124.341 119.800 -0.463 0.000 2.296 2016 Q HA 0.212 4.552 4.340 0.000 0.000 0.257 2016 Q C -0.616 174.989 176.000 -0.658 0.000 0.942 2016 Q CA -0.621 54.957 55.803 -0.374 0.000 0.939 2016 Q CB 0.833 29.437 28.738 -0.222 0.000 1.198 2016 Q HN 0.697 nan 8.270 nan 0.000 0.429 2017 E N 2.764 122.811 120.200 -0.255 0.000 2.502 2017 E HA -0.134 4.216 4.350 0.000 0.000 0.261 2017 E C -0.450 176.092 176.600 -0.098 0.000 0.974 2017 E CA 0.442 56.804 56.400 -0.064 0.000 0.936 2017 E CB 0.648 30.395 29.700 0.078 0.000 0.926 2017 E HN 0.478 nan 8.360 nan 0.000 0.459 2018 K N 1.333 121.732 120.400 -0.002 0.000 2.374 2018 K HA 0.054 4.374 4.320 0.000 0.000 0.196 2018 K C -0.004 176.592 176.600 -0.007 0.000 1.023 2018 K CA 0.384 56.664 56.287 -0.010 0.000 1.103 2018 K CB 0.367 32.891 32.500 0.041 0.000 0.848 2018 K HN 0.669 nan 8.250 nan 0.000 0.528 2019 S N -1.521 114.184 115.700 0.009 0.000 2.615 2019 S HA 0.252 4.722 4.470 0.000 0.000 0.268 2019 S C -2.816 171.797 174.600 0.023 0.000 1.146 2019 S CA -1.141 57.060 58.200 0.000 0.000 0.818 2019 S CB 1.540 64.727 63.200 -0.021 0.000 1.111 2019 S HN -0.285 nan 8.310 nan 0.000 0.465 2020 P HA 0.140 nan 4.420 nan 0.000 0.230 2020 P C 0.816 178.141 177.300 0.042 0.000 1.158 2020 P CA 0.610 63.726 63.100 0.026 0.000 0.769 2020 P CB -0.042 31.666 31.700 0.013 0.000 0.807 2021 R N -0.671 119.858 120.500 0.048 0.000 2.313 2021 R HA 0.118 4.458 4.340 0.000 0.000 0.199 2021 R C 0.684 177.068 176.300 0.140 0.000 0.958 2021 R CA 0.415 56.564 56.100 0.082 0.000 1.047 2021 R CB 0.064 30.410 30.300 0.076 0.000 0.955 2021 R HN 0.401 nan 8.270 nan 0.000 0.481 2022 E N -0.062 120.219 120.200 0.134 0.000 2.281 2022 E HA 0.383 4.733 4.350 0.000 0.000 0.257 2022 E C -1.273 175.445 176.600 0.197 0.000 0.971 2022 E CA -0.850 55.679 56.400 0.215 0.000 0.839 2022 E CB 2.417 32.287 29.700 0.283 0.000 1.238 2022 E HN -0.154 nan 8.360 nan 0.000 0.412 2023 V N -0.230 119.840 119.914 0.261 0.000 2.656 2023 V HA 0.429 4.549 4.120 0.000 0.000 0.307 2023 V C -0.744 175.517 176.094 0.277 0.000 1.051 2023 V CA -0.356 62.068 62.300 0.207 0.000 0.893 2023 V CB 1.894 33.804 31.823 0.145 0.000 0.999 2023 V HN 0.609 nan 8.190 nan 0.000 0.426 2024 T N 9.191 123.855 114.554 0.184 0.000 2.832 2024 T HA 0.568 4.918 4.350 0.000 0.000 0.296 2024 T C -0.016 174.790 174.700 0.177 0.000 0.968 2024 T CA -0.006 62.194 62.100 0.166 0.000 1.107 2024 T CB 0.334 69.249 68.868 0.079 0.000 0.916 2024 T HN 0.845 nan 8.240 nan 0.000 0.517 2025 M N 1.907 121.640 119.600 0.222 0.000 2.690 2025 M HA 0.658 5.138 4.480 0.000 0.000 0.302 2025 M C -0.960 175.436 176.300 0.159 0.000 1.234 2025 M CA -1.266 54.142 55.300 0.180 0.000 0.853 2025 M CB 2.313 35.029 32.600 0.193 0.000 1.748 2025 M HN 0.158 nan 8.290 nan 0.000 0.469 2026 K N 1.067 121.537 120.400 0.116 0.000 2.207 2026 K HA 0.413 4.733 4.320 0.000 0.000 0.255 2026 K C -0.847 175.801 176.600 0.081 0.000 0.941 2026 K CA -0.905 55.440 56.287 0.096 0.000 0.825 2026 K CB 2.388 34.928 32.500 0.066 0.000 1.119 2026 K HN 0.571 nan 8.250 nan 0.000 0.430 2027 K N 0.843 121.287 120.400 0.073 0.000 2.543 2027 K HA -0.167 4.153 4.320 0.000 0.000 0.279 2027 K C 0.702 177.308 176.600 0.010 0.000 1.001 2027 K CA 1.683 57.985 56.287 0.025 0.000 1.088 2027 K CB -0.095 32.417 32.500 0.019 0.000 0.863 2027 K HN 0.837 nan 8.250 nan 0.000 0.488 2028 G N 2.989 111.781 108.800 -0.012 0.000 2.217 2028 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 2028 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 2028 G C -0.302 174.603 174.900 0.009 0.000 0.990 2028 G CA 0.170 45.266 45.100 -0.007 0.000 0.627 2028 G HN 0.741 nan 8.290 nan 0.000 0.522 2029 D N 1.022 121.438 120.400 0.026 0.000 2.449 2029 D HA 0.400 5.040 4.640 0.000 0.000 0.236 2029 D C 0.878 177.197 176.300 0.032 0.000 1.149 2029 D CA 0.322 54.343 54.000 0.036 0.000 0.878 2029 D CB 0.591 41.425 40.800 0.057 0.000 1.198 2029 D HN 0.196 nan 8.370 nan 0.000 0.446 2030 I N 2.485 123.074 120.570 0.031 0.000 2.404 2030 I HA 0.363 4.533 4.170 0.000 0.000 0.293 2030 I C -0.192 175.947 176.117 0.037 0.000 0.992 2030 I CA -0.617 60.701 61.300 0.030 0.000 1.149 2030 I CB 0.928 38.940 38.000 0.020 0.000 1.315 2030 I HN 0.135 nan 8.210 nan 0.000 0.446 2031 L N 4.252 125.501 121.223 0.043 0.000 2.388 2031 L HA 0.482 4.822 4.340 0.000 0.000 0.264 2031 L C 0.339 177.229 176.870 0.034 0.000 0.998 2031 L CA -0.384 54.483 54.840 0.045 0.000 0.817 2031 L CB 2.056 44.154 42.059 0.066 0.000 1.338 2031 L HN 0.460 nan 8.230 nan 0.000 0.414 2032 T N 2.609 117.176 114.554 0.021 0.000 2.851 2032 T HA 0.403 4.754 4.350 0.000 0.000 0.298 2032 T C -0.406 174.294 174.700 -0.000 0.000 0.977 2032 T CA -0.044 62.059 62.100 0.004 0.000 1.126 2032 T CB 0.479 69.344 68.868 -0.005 0.000 0.916 2032 T HN 0.331 nan 8.240 nan 0.000 0.529 2033 L N 5.003 126.215 121.223 -0.019 0.000 2.275 2033 L HA 0.430 4.770 4.340 0.000 0.000 0.288 2033 L C 0.261 177.083 176.870 -0.081 0.000 1.046 2033 L CA 0.081 54.894 54.840 -0.045 0.000 0.805 2033 L CB 0.379 42.387 42.059 -0.086 0.000 1.193 2033 L HN 0.691 nan 8.230 nan 0.000 0.426 2034 L N 3.281 124.450 121.223 -0.090 0.000 2.433 2034 L HA 0.356 4.696 4.340 0.000 0.000 0.200 2034 L C 0.193 176.990 176.870 -0.122 0.000 1.059 2034 L CA 0.050 54.831 54.840 -0.097 0.000 0.835 2034 L CB 0.069 42.073 42.059 -0.091 0.000 1.076 2034 L HN 0.640 nan 8.230 nan 0.000 0.481 2035 N N -0.418 118.198 118.700 -0.140 0.000 2.397 2035 N HA 0.174 4.914 4.740 0.000 0.000 0.291 2035 N C -0.715 174.667 175.510 -0.213 0.000 1.065 2035 N CA 0.007 52.977 53.050 -0.133 0.000 0.884 2035 N CB 1.921 40.376 38.487 -0.052 0.000 1.551 2035 N HN -0.015 nan 8.380 nan 0.000 0.487 2036 S N 0.312 115.783 115.700 -0.382 0.000 2.977 2036 S HA 0.069 4.540 4.470 0.000 0.000 0.250 2036 S C 0.963 175.415 174.600 -0.247 0.000 1.005 2036 S CA -0.126 57.595 58.200 -0.799 0.000 1.081 2036 S CB -0.587 61.548 63.200 -1.775 0.000 1.018 2036 S HN 0.532 nan 8.310 nan 0.000 0.539 2037 T N -1.213 113.322 114.554 -0.031 0.000 3.055 2037 T HA 0.073 4.423 4.350 0.000 0.000 0.265 2037 T C 0.692 175.491 174.700 0.165 0.000 1.111 2037 T CA 0.182 62.319 62.100 0.061 0.000 1.118 2037 T CB -0.396 68.499 68.868 0.046 0.000 0.909 2037 T HN 0.474 nan 8.240 nan 0.000 0.501 2038 N N 1.890 120.755 118.700 0.274 0.000 2.455 2038 N HA 0.109 4.849 4.740 0.000 0.000 0.280 2038 N C 1.062 176.787 175.510 0.359 0.000 1.055 2038 N CA -0.280 52.946 53.050 0.293 0.000 0.961 2038 N CB 1.628 40.308 38.487 0.322 0.000 1.121 2038 N HN 0.489 nan 8.380 nan 0.000 0.476 2039 K N 2.349 122.880 120.400 0.219 0.000 2.211 2039 K HA -0.063 4.257 4.320 0.000 0.000 0.203 2039 K C 0.121 176.722 176.600 0.001 0.000 1.050 2039 K CA 1.313 57.694 56.287 0.157 0.000 0.945 2039 K CB 0.315 32.866 32.500 0.084 0.000 0.732 2039 K HN 0.355 nan 8.250 nan 0.000 0.451 2040 D N -0.831 119.561 120.400 -0.014 0.000 2.379 2040 D HA 0.093 4.733 4.640 0.000 0.000 0.218 2040 D C -0.597 175.379 176.300 -0.541 0.000 1.006 2040 D CA 0.537 54.369 54.000 -0.280 0.000 0.893 2040 D CB 0.274 40.969 40.800 -0.175 0.000 1.019 2040 D HN 0.183 nan 8.370 nan 0.000 0.503 2041 W N 0.161 121.448 121.300 -0.022 0.000 2.781 2041 W HA 0.375 5.035 4.660 -0.000 0.000 0.333 2041 W C -0.821 175.997 176.519 0.497 0.000 1.047 2041 W CA -0.955 56.439 57.345 0.081 0.000 1.236 2041 W CB 1.141 30.557 29.460 -0.072 0.000 1.394 2041 W HN -0.268 nan 8.180 nan 0.000 0.466 2042 W N 2.802 124.353 121.300 0.417 0.000 2.627 2042 W HA 0.478 5.139 4.660 0.001 0.000 0.339 2042 W C -0.232 176.401 176.519 0.190 0.000 1.058 2042 W CA -2.267 55.244 57.345 0.276 0.000 1.223 2042 W CB 1.493 31.020 29.460 0.112 0.000 1.389 2042 W HN 0.084 nan 8.180 nan 0.000 0.541 2043 K N 2.628 123.114 120.400 0.143 0.000 2.234 2043 K HA 0.507 4.827 4.320 0.000 0.000 0.277 2043 K C -0.558 175.991 176.600 -0.085 0.000 1.038 2043 K CA -0.286 55.845 56.287 -0.259 0.000 0.888 2043 K CB 0.782 32.980 32.500 -0.503 0.000 1.091 2043 K HN 0.337 nan 8.250 nan 0.000 0.467 2044 V N 0.140 120.021 119.914 -0.055 0.000 3.046 2044 V HA 0.519 4.639 4.120 0.000 0.000 0.316 2044 V C -0.544 175.535 176.094 -0.026 0.000 1.104 2044 V CA -1.015 61.283 62.300 -0.003 0.000 1.006 2044 V CB 1.711 33.574 31.823 0.068 0.000 1.058 2044 V HN 0.856 nan 8.190 nan 0.000 0.440 2045 E N 0.617 120.812 120.200 -0.007 0.000 2.249 2045 E HA 0.601 4.951 4.350 0.000 0.000 0.280 2045 E C -1.562 175.050 176.600 0.020 0.000 1.016 2045 E CA -0.534 55.864 56.400 -0.004 0.000 0.830 2045 E CB 2.010 31.707 29.700 -0.005 0.000 1.081 2045 E HN 0.729 nan 8.360 nan 0.000 0.395 2046 V N 4.701 124.631 119.914 0.026 0.000 2.588 2046 V HA 0.384 4.504 4.120 0.000 0.000 0.304 2046 V C -1.049 175.072 176.094 0.044 0.000 1.042 2046 V CA -0.651 61.673 62.300 0.040 0.000 0.877 2046 V CB 1.793 33.646 31.823 0.051 0.000 0.996 2046 V HN 0.633 nan 8.190 nan 0.000 0.425 2047 K N 5.564 125.992 120.400 0.047 0.000 2.110 2047 K HA 0.645 4.965 4.320 0.000 0.000 0.263 2047 K C -0.900 175.740 176.600 0.067 0.000 0.975 2047 K CA -0.523 55.798 56.287 0.057 0.000 0.895 2047 K CB 2.306 34.833 32.500 0.045 0.000 1.060 2047 K HN 0.654 nan 8.250 nan 0.000 0.448 2048 I N 0.668 121.295 120.570 0.096 0.000 2.828 2048 I HA 0.315 4.485 4.170 0.000 0.000 0.302 2048 I C -0.926 175.278 176.117 0.145 0.000 1.101 2048 I CA -0.470 60.887 61.300 0.095 0.000 1.031 2048 I CB 2.409 40.449 38.000 0.066 0.000 1.231 2048 I HN 0.735 nan 8.210 nan 0.000 0.427 2049 T N 3.263 117.885 114.554 0.113 0.000 2.841 2049 T HA 0.751 5.101 4.350 0.000 0.000 0.283 2049 T C -1.054 173.720 174.700 0.124 0.000 1.000 2049 T CA -0.616 61.568 62.100 0.140 0.000 0.977 2049 T CB 1.591 70.509 68.868 0.084 0.000 0.979 2049 T HN 0.256 nan 8.240 nan 0.000 0.446 2050 V N 3.754 123.780 119.914 0.187 0.000 2.525 2050 V HA 0.436 4.556 4.120 0.000 0.000 0.299 2050 V C -0.099 176.077 176.094 0.135 0.000 1.034 2050 V CA -1.115 61.254 62.300 0.115 0.000 0.863 2050 V CB 1.291 33.124 31.823 0.017 0.000 0.999 2050 V HN 1.060 nan 8.190 nan 0.000 0.423 2051 N N 3.793 122.538 118.700 0.075 0.000 2.721 2051 N HA -0.229 4.511 4.740 0.000 0.000 0.249 2051 N C 1.232 176.780 175.510 0.062 0.000 1.072 2051 N CA 1.731 54.819 53.050 0.062 0.000 0.710 2051 N CB -0.967 37.556 38.487 0.060 0.000 0.993 2051 N HN 1.608 nan 8.380 nan 0.000 0.547 2052 G N -1.579 107.258 108.800 0.062 0.000 2.179 2052 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 2052 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 2052 G C 0.025 174.948 174.900 0.038 0.000 0.977 2052 G CA 0.811 45.937 45.100 0.043 0.000 0.641 2052 G HN 0.512 nan 8.290 nan 0.000 0.533 2053 K N 1.024 121.464 120.400 0.066 0.000 2.156 2053 K HA 0.520 4.840 4.320 0.000 0.000 0.271 2053 K C -0.234 176.357 176.600 -0.016 0.000 0.995 2053 K CA -0.309 55.974 56.287 -0.007 0.000 0.890 2053 K CB 1.276 33.755 32.500 -0.035 0.000 1.073 2053 K HN 0.080 nan 8.250 nan 0.000 0.454 2054 T N 2.929 117.405 114.554 -0.130 0.000 2.780 2054 T HA 0.307 4.657 4.350 0.000 0.000 0.294 2054 T C -0.746 173.804 174.700 -0.251 0.000 0.949 2054 T CA -0.170 61.881 62.100 -0.081 0.000 1.074 2054 T CB 0.045 68.884 68.868 -0.048 0.000 0.910 2054 T HN 0.260 nan 8.240 nan 0.000 0.501 2055 Y N 0.942 121.243 120.300 0.002 0.000 2.630 2055 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 2055 Y C 0.524 176.425 175.900 0.001 0.000 1.051 2055 Y CA -1.421 56.680 58.100 0.001 0.000 1.121 2055 Y CB 1.652 40.113 38.460 0.002 0.000 1.299 2055 Y HN 0.561 nan 8.280 nan 0.000 0.498 2056 E N 0.717 121.018 120.200 0.169 0.000 2.356 2056 E HA 0.612 4.963 4.350 0.000 0.000 0.275 2056 E C -1.340 175.302 176.600 0.069 0.000 0.904 2056 E CA -1.300 55.152 56.400 0.086 0.000 0.757 2056 E CB 3.161 32.887 29.700 0.044 0.000 1.232 2056 E HN 0.600 nan 8.360 nan 0.000 0.442 2057 R N 0.788 121.313 120.500 0.042 0.000 2.836 2057 R HA 0.415 4.755 4.340 0.000 0.000 0.269 2057 R C -1.205 175.094 176.300 -0.001 0.000 1.010 2057 R CA -1.001 55.112 56.100 0.021 0.000 0.930 2057 R CB 1.531 31.845 30.300 0.022 0.000 1.218 2057 R HN 0.549 nan 8.270 nan 0.000 0.473 2058 Q N 1.185 120.969 119.800 -0.027 0.000 2.274 2058 Q HA 0.720 5.060 4.340 0.000 0.000 0.260 2058 Q C -0.951 174.990 176.000 -0.098 0.000 0.974 2058 Q CA -1.012 54.746 55.803 -0.075 0.000 0.876 2058 Q CB 2.360 31.032 28.738 -0.111 0.000 1.297 2058 Q HN 0.847 nan 8.270 nan 0.000 0.446 2059 G N 1.500 110.217 108.800 -0.137 0.000 2.677 2059 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 2059 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 2059 G C -1.790 173.025 174.900 -0.141 0.000 1.435 2059 G CA -0.858 44.184 45.100 -0.097 0.000 0.826 2059 G HN 0.499 nan 8.290 nan 0.000 0.491 2060 F N 0.192 120.209 119.950 0.111 0.000 2.399 2060 F HA 0.635 5.162 4.527 0.001 0.000 0.334 2060 F C 0.841 176.800 175.800 0.263 0.000 1.097 2060 F CA -0.370 57.744 58.000 0.191 0.000 1.076 2060 F CB 2.170 41.243 39.000 0.121 0.000 1.162 2060 F HN 0.388 nan 8.300 nan 0.000 0.495 2061 V N 0.311 120.511 119.914 0.477 0.000 3.078 2061 V HA 0.689 4.809 4.120 0.000 0.000 0.311 2061 V C -3.004 173.037 176.094 -0.088 0.000 1.138 2061 V CA -3.224 59.153 62.300 0.128 0.000 1.007 2061 V CB 1.890 33.725 31.823 0.021 0.000 1.045 2061 V HN 0.417 nan 8.190 nan 0.000 0.432 2062 P HA 0.318 nan 4.420 nan 0.000 0.271 2062 P C 0.679 177.571 177.300 -0.680 0.000 1.220 2062 P CA 0.407 62.844 63.100 -1.106 0.000 0.768 2062 P CB 1.231 32.044 31.700 -1.479 0.000 0.848 2063 A N 4.448 126.775 122.820 -0.821 0.000 1.978 2063 A HA -0.172 4.148 4.320 0.000 0.000 0.220 2063 A C 2.058 179.171 177.584 -0.784 0.000 1.170 2063 A CA 2.043 53.354 52.037 -1.211 0.000 0.636 2063 A CB -1.489 16.501 19.000 -1.683 0.000 0.810 2063 A HN 0.540 nan 8.150 nan 0.000 0.448 2064 A N -2.170 120.389 122.820 -0.436 0.000 2.121 2064 A HA 0.037 4.357 4.320 0.000 0.000 0.218 2064 A C 1.636 179.306 177.584 0.143 0.000 1.154 2064 A CA 1.078 53.039 52.037 -0.126 0.000 0.679 2064 A CB -0.533 18.452 19.000 -0.025 0.000 0.795 2064 A HN 0.554 nan 8.150 nan 0.000 0.458 2065 Y N -0.877 119.305 120.300 -0.195 0.000 2.457 2065 Y HA 0.281 4.831 4.550 -0.001 0.000 0.263 2065 Y C 0.632 176.456 175.900 -0.128 0.000 1.164 2065 Y CA -0.594 57.491 58.100 -0.024 0.000 1.274 2065 Y CB -0.008 38.450 38.460 -0.004 0.000 1.097 2065 Y HN 0.187 nan 8.280 nan 0.000 0.523 2066 V N -2.453 117.449 119.914 -0.020 0.000 2.962 2066 V HA 0.622 4.742 4.120 0.000 0.000 0.313 2066 V C -0.721 175.389 176.094 0.026 0.000 1.099 2066 V CA -1.417 60.892 62.300 0.015 0.000 0.971 2066 V CB 2.868 34.773 31.823 0.138 0.000 1.028 2066 V HN -0.143 nan 8.190 nan 0.000 0.430 2067 K N 2.091 122.529 120.400 0.065 0.000 2.397 2067 K HA 0.476 4.796 4.320 0.000 0.000 0.253 2067 K C -0.729 175.953 176.600 0.138 0.000 0.932 2067 K CA -0.667 55.676 56.287 0.094 0.000 0.795 2067 K CB 2.102 34.608 32.500 0.010 0.000 1.159 2067 K HN 0.895 nan 8.250 nan 0.000 0.424 2068 K N 4.093 124.606 120.400 0.187 0.000 2.412 2068 K HA 0.077 4.397 4.320 0.000 0.000 0.281 2068 K C 1.058 177.692 176.600 0.058 0.000 1.027 2068 K CA 0.079 56.435 56.287 0.115 0.000 0.989 2068 K CB 0.710 33.261 32.500 0.084 0.000 0.935 2068 K HN 0.489 nan 8.250 nan 0.000 0.475 2069 L N 1.891 123.135 121.223 0.035 0.000 2.463 2069 L HA 0.001 4.341 4.340 0.000 0.000 0.219 2069 L C 0.299 177.174 176.870 0.009 0.000 1.088 2069 L CA 0.500 55.352 54.840 0.019 0.000 0.849 2069 L CB -0.080 41.988 42.059 0.015 0.000 1.012 2069 L HN 0.740 nan 8.230 nan 0.000 0.468 2070 D N 0.000 120.402 120.400 0.003 0.000 0.000 2070 D HA 0.000 4.640 4.640 0.000 0.000 0.000 2070 D CA 0.000 53.997 54.000 -0.004 0.000 0.000 2070 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 2070 D HN 0.000 nan 8.370 nan 0.000 0.000