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 1d1z_1_B DATA FIRST_RESID 2004 DATA SEQUENCE VAVYHGKISR ETGEKLLLAT GLDGSYLLRD SESVPGVYCL CVLYHGYIYT DATA SEQUENCE YRVSXXXXXX XSAETAPGVH KRYFRKIKNL ISAFQKPDQG IVIPLQYPVE DATA SEQUENCE K 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 2004 V HA 0.000 nan 4.120 nan 0.000 0.244 2004 V C 0.000 176.085 176.094 -0.015 0.000 1.182 2004 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 2004 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 2005 A N 3.560 126.365 122.820 -0.025 0.000 2.015 2005 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 2005 A C 1.751 179.258 177.584 -0.128 0.000 1.163 2005 A CA 2.079 54.084 52.037 -0.053 0.000 0.646 2005 A CB -0.047 18.939 19.000 -0.023 0.000 0.806 2005 A HN 1.846 nan 8.150 nan 0.000 0.448 2006 V N -4.068 115.781 119.914 -0.109 0.000 3.623 2006 V HA 0.191 4.310 4.120 -0.001 0.000 0.271 2006 V C 0.719 176.646 176.094 -0.278 0.000 1.248 2006 V CA -0.151 62.047 62.300 -0.170 0.000 1.156 2006 V CB -1.525 30.234 31.823 -0.106 0.000 0.870 2006 V HN 0.409 nan 8.190 nan 0.000 0.453 2007 Y N 2.661 122.729 120.300 -0.387 0.000 2.359 2007 Y HA 0.527 5.076 4.550 -0.001 0.000 0.334 2007 Y C -0.163 175.412 175.900 -0.542 0.000 1.058 2007 Y CA -1.112 56.785 58.100 -0.337 0.000 1.244 2007 Y CB 0.205 38.533 38.460 -0.220 0.000 1.187 2007 Y HN 0.458 nan 8.280 nan 0.000 0.510 2008 H N 4.219 122.914 119.070 -0.624 0.000 2.887 2008 H HA 0.439 4.995 4.556 -0.001 0.000 0.300 2008 H C 0.365 175.235 175.328 -0.763 0.000 1.038 2008 H CA -0.439 55.269 56.048 -0.567 0.000 1.352 2008 H CB 0.981 30.603 29.762 -0.233 0.000 1.473 2008 H HN 0.945 nan 8.280 nan 0.000 0.503 2009 G N 1.253 109.526 108.800 -0.878 0.000 2.537 2009 G HA2 0.276 4.236 3.960 -0.001 0.000 0.273 2009 G HA3 0.276 4.236 3.960 -0.001 0.000 0.273 2009 G C 0.086 174.925 174.900 -0.102 0.000 1.189 2009 G CA -0.533 44.330 45.100 -0.394 0.000 0.881 2009 G HN 0.632 nan 8.290 nan 0.000 0.535 2010 K N -1.883 118.521 120.400 0.008 0.000 3.376 2010 K HA -0.262 4.057 4.320 -0.001 0.000 0.326 2010 K C 1.175 177.777 176.600 0.003 0.000 0.744 2010 K CA 1.806 58.102 56.287 0.014 0.000 1.436 2010 K CB -2.240 30.265 32.500 0.008 0.000 1.298 2010 K HN 0.906 nan 8.250 nan 0.000 0.463 2011 I N 0.981 121.544 120.570 -0.010 0.000 2.882 2011 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 2011 I C 1.038 177.157 176.117 0.004 0.000 1.139 2011 I CA -0.173 61.120 61.300 -0.012 0.000 1.379 2011 I CB 1.124 39.106 38.000 -0.030 0.000 1.410 2011 I HN 0.247 nan 8.210 nan 0.000 0.594 2012 S N 4.238 119.936 115.700 -0.004 0.000 2.645 2012 S HA 0.288 4.757 4.470 -0.001 0.000 0.266 2012 S C 1.042 175.646 174.600 0.005 0.000 1.258 2012 S CA -0.463 57.738 58.200 0.002 0.000 0.990 2012 S CB 1.456 64.652 63.200 -0.006 0.000 0.967 2012 S HN 0.901 nan 8.310 nan 0.000 0.556 2013 R N 0.534 121.038 120.500 0.007 0.000 2.091 2013 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 2013 R C 2.287 178.585 176.300 -0.003 0.000 1.136 2013 R CA 1.972 58.077 56.100 0.007 0.000 0.959 2013 R CB -0.515 29.787 30.300 0.002 0.000 0.856 2013 R HN 0.933 nan 8.270 nan 0.000 0.437 2014 E N -0.781 119.413 120.200 -0.010 0.000 2.077 2014 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 2014 E C 1.396 177.982 176.600 -0.022 0.000 0.989 2014 E CA 1.752 58.142 56.400 -0.017 0.000 0.800 2014 E CB 0.033 29.722 29.700 -0.019 0.000 0.746 2014 E HN 0.348 nan 8.360 nan 0.000 0.452 2015 T N -0.148 114.392 114.554 -0.024 0.000 2.746 2015 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 2015 T C 1.682 176.356 174.700 -0.043 0.000 1.039 2015 T CA 1.177 63.254 62.100 -0.038 0.000 1.142 2015 T CB -0.588 68.253 68.868 -0.044 0.000 0.866 2015 T HN 0.422 nan 8.240 nan 0.000 0.444 2016 G N 1.341 110.127 108.800 -0.025 0.000 2.440 2016 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 2016 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 2016 G C 1.471 176.369 174.900 -0.003 0.000 1.154 2016 G CA 0.707 45.801 45.100 -0.010 0.000 0.767 2016 G HN 0.515 nan 8.290 nan 0.000 0.552 2017 E N 0.251 120.450 120.200 -0.002 0.000 2.106 2017 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 2017 E C 2.552 179.145 176.600 -0.013 0.000 0.984 2017 E CA 0.624 57.024 56.400 -0.001 0.000 0.806 2017 E CB -0.036 29.657 29.700 -0.011 0.000 0.750 2017 E HN 0.226 nan 8.360 nan 0.000 0.458 2018 K N 0.778 121.163 120.400 -0.025 0.000 2.097 2018 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 2018 K C 2.268 178.848 176.600 -0.035 0.000 1.049 2018 K CA 0.695 56.963 56.287 -0.032 0.000 0.933 2018 K CB -0.288 32.189 32.500 -0.037 0.000 0.717 2018 K HN 0.189 nan 8.250 nan 0.000 0.442 2019 L N 0.716 121.912 121.223 -0.045 0.000 2.017 2019 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 2019 L C 2.488 179.343 176.870 -0.025 0.000 1.073 2019 L CA 1.069 55.875 54.840 -0.057 0.000 0.745 2019 L CB -0.485 41.514 42.059 -0.100 0.000 0.894 2019 L HN 0.104 nan 8.230 nan 0.000 0.432 2020 L N -0.689 120.535 121.223 0.003 0.000 2.046 2020 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 2020 L C 2.509 179.400 176.870 0.034 0.000 1.077 2020 L CA 1.208 56.072 54.840 0.040 0.000 0.747 2020 L CB -0.446 41.659 42.059 0.078 0.000 0.896 2020 L HN 0.259 nan 8.230 nan 0.000 0.432 2021 L N -0.410 120.821 121.223 0.014 0.000 2.131 2021 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 2021 L C 2.822 179.688 176.870 -0.006 0.000 1.092 2021 L CA 1.019 55.860 54.840 0.002 0.000 0.759 2021 L CB -0.672 41.374 42.059 -0.020 0.000 0.903 2021 L HN 0.240 nan 8.230 nan 0.000 0.435 2022 A N -0.009 122.802 122.820 -0.015 0.000 1.972 2022 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 2022 A C 2.452 180.025 177.584 -0.020 0.000 1.169 2022 A CA 2.125 54.149 52.037 -0.022 0.000 0.635 2022 A CB -0.900 18.081 19.000 -0.032 0.000 0.810 2022 A HN 0.533 nan 8.150 nan 0.000 0.446 2023 T N -3.499 111.049 114.554 -0.010 0.000 2.867 2023 T HA 0.233 4.582 4.350 -0.001 0.000 0.268 2023 T C 1.620 176.310 174.700 -0.016 0.000 1.057 2023 T CA 1.352 63.443 62.100 -0.016 0.000 1.136 2023 T CB -0.823 68.049 68.868 0.007 0.000 0.874 2023 T HN 1.737 nan 8.240 nan 0.000 0.466 2024 G N 1.319 110.124 108.800 0.008 0.000 2.258 2024 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.274 2024 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.274 2024 G C -0.144 174.774 174.900 0.029 0.000 1.021 2024 G CA 0.609 45.718 45.100 0.015 0.000 0.798 2024 G HN 0.697 nan 8.290 nan 0.000 0.507 2025 L N 0.030 121.289 121.223 0.059 0.000 2.362 2025 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 2025 L C -0.545 176.485 176.870 0.268 0.000 0.998 2025 L CA -1.284 53.614 54.840 0.097 0.000 0.820 2025 L CB 1.622 43.622 42.059 -0.099 0.000 1.270 2025 L HN -0.094 nan 8.230 nan 0.000 0.415 2026 D N 2.494 123.083 120.400 0.315 0.000 2.401 2026 D HA 0.298 4.937 4.640 -0.001 0.000 0.254 2026 D C 1.056 177.588 176.300 0.386 0.000 1.192 2026 D CA 1.291 55.508 54.000 0.361 0.000 0.885 2026 D CB 1.381 42.396 40.800 0.358 0.000 1.147 2026 D HN 0.851 nan 8.370 nan 0.000 0.478 2027 G N 1.907 110.880 108.800 0.289 0.000 2.176 2027 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 2027 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 2027 G C 0.530 175.607 174.900 0.295 0.000 0.986 2027 G CA 0.024 45.214 45.100 0.151 0.000 0.643 2027 G HN 0.507 nan 8.290 nan 0.000 0.522 2028 S N 0.171 116.125 115.700 0.423 0.000 2.568 2028 S HA 0.592 5.061 4.470 -0.001 0.000 0.282 2028 S C -0.147 174.668 174.600 0.358 0.000 1.338 2028 S CA 0.751 59.178 58.200 0.379 0.000 1.045 2028 S CB 0.439 63.795 63.200 0.261 0.000 0.873 2028 S HN 1.269 nan 8.310 nan 0.000 0.516 2029 Y N 0.185 120.564 120.300 0.131 0.000 2.638 2029 Y HA 0.759 5.309 4.550 -0.001 0.000 0.335 2029 Y C -1.345 174.622 175.900 0.112 0.000 1.155 2029 Y CA -1.658 56.506 58.100 0.107 0.000 1.046 2029 Y CB 0.648 39.148 38.460 0.067 0.000 1.303 2029 Y HN 0.506 nan 8.280 nan 0.000 0.460 2030 L N 0.483 121.832 121.223 0.210 0.000 2.630 2030 L HA 0.857 5.196 4.340 -0.001 0.000 0.258 2030 L C -2.201 174.804 176.870 0.225 0.000 1.072 2030 L CA -1.200 53.735 54.840 0.158 0.000 0.885 2030 L CB 1.720 43.892 42.059 0.188 0.000 1.502 2030 L HN 0.793 nan 8.230 nan 0.000 0.406 2031 L N 1.121 122.465 121.223 0.202 0.000 2.346 2031 L HA 0.908 5.247 4.340 -0.001 0.000 0.276 2031 L C -0.366 176.684 176.870 0.299 0.000 1.006 2031 L CA -0.022 54.959 54.840 0.235 0.000 0.817 2031 L CB 1.411 43.588 42.059 0.197 0.000 1.272 2031 L HN 0.969 nan 8.230 nan 0.000 0.421 2032 R N 1.205 121.899 120.500 0.323 0.000 2.885 2032 R HA 0.649 4.989 4.340 -0.001 0.000 0.260 2032 R C -1.392 175.171 176.300 0.437 0.000 1.107 2032 R CA -1.038 55.248 56.100 0.311 0.000 0.978 2032 R CB 0.790 31.191 30.300 0.168 0.000 1.227 2032 R HN 0.330 nan 8.270 nan 0.000 0.473 2033 D N 1.025 121.632 120.400 0.345 0.000 2.350 2033 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 2033 D C -0.360 175.992 176.300 0.086 0.000 1.119 2033 D CA 0.073 54.202 54.000 0.214 0.000 0.886 2033 D CB 1.626 42.513 40.800 0.144 0.000 1.195 2033 D HN 0.443 nan 8.370 nan 0.000 0.437 2034 S N 0.982 116.679 115.700 -0.004 0.000 2.533 2034 S HA -0.013 4.456 4.470 -0.001 0.000 0.282 2034 S C 1.020 175.613 174.600 -0.013 0.000 1.304 2034 S CA -0.229 57.966 58.200 -0.009 0.000 1.063 2034 S CB 0.400 63.576 63.200 -0.040 0.000 0.881 2034 S HN 0.268 nan 8.310 nan 0.000 0.493 2035 E N 2.897 123.096 120.200 -0.001 0.000 2.371 2035 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 2035 E C 1.603 178.197 176.600 -0.011 0.000 1.012 2035 E CA 0.440 56.837 56.400 -0.005 0.000 0.860 2035 E CB 0.123 29.823 29.700 -0.000 0.000 0.811 2035 E HN 0.573 nan 8.360 nan 0.000 0.502 2036 S N 0.147 115.839 115.700 -0.013 0.000 2.421 2036 S HA 0.043 4.513 4.470 -0.001 0.000 0.224 2036 S C 0.587 175.176 174.600 -0.018 0.000 1.035 2036 S CA 0.286 58.478 58.200 -0.013 0.000 0.953 2036 S CB 0.703 63.897 63.200 -0.010 0.000 0.810 2036 S HN -0.067 nan 8.310 nan 0.000 0.497 2037 V N 3.524 123.422 119.914 -0.027 0.000 2.419 2037 V HA 0.355 4.474 4.120 -0.001 0.000 0.287 2037 V C -2.844 173.215 176.094 -0.058 0.000 1.017 2037 V CA -2.177 60.103 62.300 -0.034 0.000 0.844 2037 V CB 1.315 33.121 31.823 -0.028 0.000 1.011 2037 V HN 0.047 nan 8.190 nan 0.000 0.429 2038 P HA 0.249 nan 4.420 nan 0.000 0.265 2038 P C 1.113 178.350 177.300 -0.106 0.000 1.193 2038 P CA 1.485 64.543 63.100 -0.071 0.000 0.765 2038 P CB 0.742 32.417 31.700 -0.042 0.000 0.823 2039 G N 0.921 109.615 108.800 -0.177 0.000 2.225 2039 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.254 2039 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.254 2039 G C 0.153 174.825 174.900 -0.380 0.000 0.988 2039 G CA -0.005 44.954 45.100 -0.234 0.000 0.625 2039 G HN 0.543 nan 8.290 nan 0.000 0.527 2040 V N 0.793 120.513 119.914 -0.323 0.000 2.785 2040 V HA 0.683 4.803 4.120 -0.001 0.000 0.300 2040 V C 0.334 176.162 176.094 -0.443 0.000 1.062 2040 V CA -0.545 61.593 62.300 -0.270 0.000 1.029 2040 V CB 1.178 32.947 31.823 -0.091 0.000 1.024 2040 V HN 0.265 nan 8.190 nan 0.000 0.477 2041 Y N 0.659 120.978 120.300 0.031 0.000 2.621 2041 Y HA 0.628 5.177 4.550 -0.001 0.000 0.334 2041 Y C 0.089 176.021 175.900 0.053 0.000 1.074 2041 Y CA -0.730 57.402 58.100 0.054 0.000 1.149 2041 Y CB 1.663 40.141 38.460 0.029 0.000 1.302 2041 Y HN 0.497 nan 8.280 nan 0.000 0.501 2042 C N 2.355 121.808 119.300 0.255 0.000 2.364 2042 C HA 0.454 4.913 4.460 -0.001 0.000 0.324 2042 C C -0.752 174.337 174.990 0.165 0.000 1.234 2042 C CA -0.887 58.226 59.018 0.158 0.000 1.417 2042 C CB 0.360 28.165 27.740 0.109 0.000 2.101 2042 C HN 0.595 nan 8.230 nan 0.000 0.466 2043 L N 4.224 125.529 121.223 0.137 0.000 2.278 2043 L HA 0.556 4.896 4.340 -0.001 0.000 0.287 2043 L C -0.450 176.531 176.870 0.186 0.000 1.072 2043 L CA 0.364 55.286 54.840 0.137 0.000 0.819 2043 L CB -0.095 41.981 42.059 0.028 0.000 1.176 2043 L HN 0.794 nan 8.230 nan 0.000 0.435 2044 C N 4.925 124.341 119.300 0.193 0.000 2.345 2044 C HA 0.776 5.235 4.460 -0.001 0.000 0.323 2044 C C -0.227 174.908 174.990 0.242 0.000 1.276 2044 C CA -0.933 58.192 59.018 0.178 0.000 1.543 2044 C CB 0.958 28.779 27.740 0.135 0.000 2.211 2044 C HN 0.626 nan 8.230 nan 0.000 0.493 2045 V N 4.353 124.430 119.914 0.272 0.000 2.656 2045 V HA 0.477 4.597 4.120 -0.001 0.000 0.307 2045 V C -0.454 175.844 176.094 0.341 0.000 1.051 2045 V CA -0.563 61.917 62.300 0.300 0.000 0.893 2045 V CB 1.733 33.720 31.823 0.272 0.000 0.999 2045 V HN 0.687 nan 8.190 nan 0.000 0.426 2046 L N 4.715 126.123 121.223 0.309 0.000 2.292 2046 L HA 0.593 4.933 4.340 -0.001 0.000 0.284 2046 L C -1.069 176.041 176.870 0.400 0.000 1.065 2046 L CA 0.049 55.086 54.840 0.329 0.000 0.806 2046 L CB 0.762 42.965 42.059 0.241 0.000 1.175 2046 L HN 0.722 nan 8.230 nan 0.000 0.431 2047 Y N 4.210 124.686 120.300 0.294 0.000 2.358 2047 Y HA 0.259 4.808 4.550 -0.001 0.000 0.324 2047 Y C -0.063 176.027 175.900 0.317 0.000 1.123 2047 Y CA -0.722 57.469 58.100 0.152 0.000 1.067 2047 Y CB 0.621 39.020 38.460 -0.101 0.000 1.230 2047 Y HN 0.859 nan 8.280 nan 0.000 0.429 2048 H N 3.938 122.912 119.070 -0.160 0.000 2.713 2048 H HA -0.238 4.318 4.556 -0.001 0.000 0.311 2048 H C 1.255 176.665 175.328 0.137 0.000 1.175 2048 H CA 0.957 56.924 56.048 -0.135 0.000 1.143 2048 H CB -0.979 28.561 29.762 -0.371 0.000 1.434 2048 H HN 1.201 nan 8.280 nan 0.000 0.418 2049 G N -1.489 107.440 108.800 0.215 0.000 2.175 2049 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 2049 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 2049 G C -0.281 174.543 174.900 -0.127 0.000 0.982 2049 G CA 0.392 45.511 45.100 0.031 0.000 0.641 2049 G HN 0.487 nan 8.290 nan 0.000 0.527 2050 Y N -0.483 119.897 120.300 0.134 0.000 2.429 2050 Y HA 0.732 5.282 4.550 -0.001 0.000 0.342 2050 Y C 0.411 176.383 175.900 0.120 0.000 1.004 2050 Y CA -1.246 56.893 58.100 0.065 0.000 1.075 2050 Y CB 1.393 39.849 38.460 -0.007 0.000 1.214 2050 Y HN 0.057 nan 8.280 nan 0.000 0.455 2051 I N 3.181 123.815 120.570 0.107 0.000 2.353 2051 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 2051 I C -1.045 175.036 176.117 -0.060 0.000 0.992 2051 I CA -0.637 60.736 61.300 0.121 0.000 1.268 2051 I CB 0.351 38.385 38.000 0.057 0.000 1.387 2051 I HN 0.370 nan 8.210 nan 0.000 0.478 2052 Y N 3.661 123.980 120.300 0.031 0.000 2.341 2052 Y HA 0.560 5.110 4.550 -0.001 0.000 0.337 2052 Y C 0.273 175.980 175.900 -0.322 0.000 1.014 2052 Y CA -0.733 57.273 58.100 -0.157 0.000 1.111 2052 Y CB 1.763 40.169 38.460 -0.089 0.000 1.194 2052 Y HN 0.412 nan 8.280 nan 0.000 0.462 2053 T N 4.002 118.326 114.554 -0.384 0.000 2.786 2053 T HA 0.456 4.805 4.350 -0.001 0.000 0.283 2053 T C -1.295 173.107 174.700 -0.497 0.000 0.992 2053 T CA -0.749 61.169 62.100 -0.303 0.000 0.954 2053 T CB 0.083 68.868 68.868 -0.138 0.000 0.934 2053 T HN 0.308 nan 8.240 nan 0.000 0.440 2054 Y N 1.948 122.257 120.300 0.015 0.000 2.328 2054 Y HA 0.457 5.006 4.550 -0.001 0.000 0.336 2054 Y C 0.860 176.743 175.900 -0.028 0.000 0.960 2054 Y CA -1.379 56.702 58.100 -0.030 0.000 1.134 2054 Y CB 1.097 39.484 38.460 -0.121 0.000 1.166 2054 Y HN 0.244 nan 8.280 nan 0.000 0.464 2055 R N 2.328 122.893 120.500 0.109 0.000 2.442 2055 R HA 0.354 4.694 4.340 -0.001 0.000 0.291 2055 R C -0.979 175.368 176.300 0.077 0.000 1.069 2055 R CA -0.432 55.716 56.100 0.080 0.000 1.022 2055 R CB 1.056 31.389 30.300 0.054 0.000 0.976 2055 R HN 0.403 nan 8.270 nan 0.000 0.443 2056 V N 2.782 122.756 119.914 0.100 0.000 2.409 2056 V HA 0.399 4.519 4.120 -0.001 0.000 0.291 2056 V C 0.050 176.243 176.094 0.165 0.000 1.020 2056 V CA -0.262 62.100 62.300 0.104 0.000 0.848 2056 V CB 1.476 33.349 31.823 0.084 0.000 0.990 2056 V HN 1.067 nan 8.190 nan 0.000 0.430 2066 A N 0.618 123.448 122.820 0.017 0.000 2.324 2066 A HA 0.755 5.075 4.320 -0.001 0.000 0.330 2066 A C -0.131 177.441 177.584 -0.020 0.000 1.165 2066 A CA -0.563 51.443 52.037 -0.051 0.000 0.813 2066 A CB 1.005 19.823 19.000 -0.303 0.000 1.197 2066 A HN 0.830 nan 8.150 nan 0.000 0.484 2067 E N 1.706 121.916 120.200 0.017 0.000 2.129 2067 E HA 0.356 4.706 4.350 -0.001 0.000 0.283 2067 E C 0.224 176.879 176.600 0.092 0.000 1.080 2067 E CA 0.105 56.535 56.400 0.051 0.000 0.867 2067 E CB 0.469 30.210 29.700 0.068 0.000 1.056 2067 E HN 0.799 nan 8.360 nan 0.000 0.404 2068 T N 0.489 115.082 114.554 0.064 0.000 2.644 2068 T HA 0.666 5.015 4.350 -0.001 0.000 0.253 2068 T C 0.185 174.941 174.700 0.093 0.000 0.910 2068 T CA -0.582 61.559 62.100 0.069 0.000 1.066 2068 T CB 0.696 69.569 68.868 0.008 0.000 1.484 2068 T HN 0.392 nan 8.240 nan 0.000 0.560 2069 A N 1.906 124.772 122.820 0.077 0.000 2.511 2069 A HA 0.541 4.860 4.320 -0.001 0.000 0.242 2069 A C -2.359 175.255 177.584 0.051 0.000 1.069 2069 A CA -1.020 51.062 52.037 0.074 0.000 0.763 2069 A CB -1.181 17.855 19.000 0.058 0.000 1.001 2069 A HN 0.655 nan 8.150 nan 0.000 0.498 2070 P HA 0.281 nan 4.420 nan 0.000 0.266 2070 P C 1.089 178.410 177.300 0.035 0.000 1.195 2070 P CA 1.777 64.902 63.100 0.040 0.000 0.768 2070 P CB 0.697 32.421 31.700 0.040 0.000 0.838 2071 G N 0.733 109.553 108.800 0.034 0.000 2.213 2071 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.236 2071 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.236 2071 G C 0.051 174.972 174.900 0.036 0.000 0.991 2071 G CA -0.233 44.886 45.100 0.032 0.000 0.629 2071 G HN 0.549 nan 8.290 nan 0.000 0.517 2072 V N 2.021 121.954 119.914 0.032 0.000 2.509 2072 V HA 0.485 4.605 4.120 -0.001 0.000 0.284 2072 V C 0.858 176.977 176.094 0.042 0.000 1.047 2072 V CA -0.314 62.005 62.300 0.032 0.000 0.952 2072 V CB 1.288 33.116 31.823 0.008 0.000 0.988 2072 V HN 0.563 nan 8.190 nan 0.000 0.469 2073 H N 5.122 124.181 119.070 -0.019 0.000 3.184 2073 H HA 0.094 4.650 4.556 -0.001 0.000 0.274 2073 H C 0.273 175.579 175.328 -0.036 0.000 0.962 2073 H CA 0.335 56.371 56.048 -0.019 0.000 1.441 2073 H CB 0.035 29.780 29.762 -0.028 0.000 1.518 2073 H HN 0.614 nan 8.280 nan 0.000 0.539 2074 K N 5.445 125.645 120.400 -0.334 0.000 2.368 2074 K HA 0.141 4.461 4.320 -0.001 0.000 0.282 2074 K C -0.313 175.823 176.600 -0.773 0.000 1.035 2074 K CA -0.360 55.656 56.287 -0.452 0.000 0.973 2074 K CB 0.399 32.724 32.500 -0.292 0.000 0.957 2074 K HN 0.732 nan 8.250 nan 0.000 0.474 2075 R N 2.937 123.032 120.500 -0.675 0.000 2.598 2075 R HA 0.331 4.670 4.340 -0.001 0.000 0.279 2075 R C -1.048 174.794 176.300 -0.763 0.000 0.984 2075 R CA -0.669 55.040 56.100 -0.651 0.000 0.999 2075 R CB 1.034 31.023 30.300 -0.519 0.000 1.114 2075 R HN 0.496 nan 8.270 nan 0.000 0.493 2076 Y N 0.834 120.754 120.300 -0.634 0.000 2.462 2076 Y HA 0.483 5.033 4.550 -0.001 0.000 0.346 2076 Y C -0.697 174.796 175.900 -0.677 0.000 0.976 2076 Y CA -0.783 57.078 58.100 -0.398 0.000 1.044 2076 Y CB 1.657 40.011 38.460 -0.177 0.000 1.230 2076 Y HN 0.371 nan 8.280 nan 0.000 0.455 2077 F N 0.530 120.567 119.950 0.145 0.000 2.565 2077 F HA 0.516 5.043 4.527 -0.001 0.000 0.313 2077 F C 0.899 176.741 175.800 0.070 0.000 1.091 2077 F CA -1.200 56.847 58.000 0.079 0.000 0.915 2077 F CB 2.022 41.049 39.000 0.044 0.000 1.208 2077 F HN 0.400 nan 8.300 nan 0.000 0.453 2078 R N 0.539 121.158 120.500 0.199 0.000 2.092 2078 R HA 0.042 4.381 4.340 -0.001 0.000 0.231 2078 R C -0.125 176.242 176.300 0.112 0.000 1.119 2078 R CA 0.952 57.126 56.100 0.122 0.000 0.970 2078 R CB 0.051 30.399 30.300 0.079 0.000 0.864 2078 R HN 0.383 nan 8.270 nan 0.000 0.440 2079 K N 0.397 120.876 120.400 0.131 0.000 2.324 2079 K HA 0.162 4.481 4.320 -0.001 0.000 0.253 2079 K C 0.388 177.002 176.600 0.023 0.000 0.932 2079 K CA -0.500 55.821 56.287 0.057 0.000 0.799 2079 K CB 2.238 34.762 32.500 0.041 0.000 1.154 2079 K HN -0.163 nan 8.250 nan 0.000 0.425 2080 I N 3.222 123.767 120.570 -0.041 0.000 2.493 2080 I HA -0.266 3.903 4.170 -0.001 0.000 0.254 2080 I C 2.284 178.331 176.117 -0.118 0.000 1.160 2080 I CA 1.620 62.860 61.300 -0.099 0.000 1.445 2080 I CB -0.202 37.696 38.000 -0.169 0.000 1.086 2080 I HN 0.637 nan 8.210 nan 0.000 0.433 2081 K N -0.253 120.098 120.400 -0.080 0.000 2.147 2081 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 2081 K C 1.598 178.140 176.600 -0.096 0.000 1.049 2081 K CA 1.633 57.880 56.287 -0.068 0.000 0.936 2081 K CB -0.419 32.060 32.500 -0.035 0.000 0.722 2081 K HN 0.268 nan 8.250 nan 0.000 0.446 2082 N N 1.208 119.850 118.700 -0.097 0.000 2.300 2082 N HA -0.083 4.656 4.740 -0.001 0.000 0.179 2082 N C 1.841 177.048 175.510 -0.504 0.000 1.016 2082 N CA 0.813 53.789 53.050 -0.122 0.000 0.876 2082 N CB -0.131 38.407 38.487 0.085 0.000 0.979 2082 N HN 0.239 nan 8.380 nan 0.000 0.432 2083 L N 1.084 121.834 121.223 -0.787 0.000 2.017 2083 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 2083 L C 1.948 178.538 176.870 -0.467 0.000 1.073 2083 L CA 1.164 55.264 54.840 -1.235 0.000 0.745 2083 L CB -0.196 41.486 42.059 -0.628 0.000 0.894 2083 L HN -0.025 nan 8.230 nan 0.000 0.432 2084 I N -0.355 120.053 120.570 -0.269 0.000 2.163 2084 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 2084 I C 2.639 178.661 176.117 -0.159 0.000 1.085 2084 I CA 1.536 62.739 61.300 -0.161 0.000 1.347 2084 I CB -1.369 36.590 38.000 -0.069 0.000 1.044 2084 I HN 0.295 nan 8.210 nan 0.000 0.408 2085 S N 0.956 116.561 115.700 -0.159 0.000 2.368 2085 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 2085 S C 2.233 176.742 174.600 -0.153 0.000 1.030 2085 S CA 1.334 59.460 58.200 -0.123 0.000 0.999 2085 S CB -0.307 62.843 63.200 -0.083 0.000 0.844 2085 S HN 0.564 nan 8.310 nan 0.000 0.459 2086 A N 0.518 123.200 122.820 -0.230 0.000 1.933 2086 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 2086 A C 1.611 178.989 177.584 -0.344 0.000 1.175 2086 A CA 1.190 53.072 52.037 -0.257 0.000 0.628 2086 A CB -0.735 18.105 19.000 -0.266 0.000 0.814 2086 A HN 0.513 nan 8.150 nan 0.000 0.444 2087 F N 0.063 119.847 119.950 -0.276 0.000 2.804 2087 F HA 0.049 4.576 4.527 -0.001 0.000 0.303 2087 F C 2.136 177.755 175.800 -0.302 0.000 1.154 2087 F CA 0.570 58.398 58.000 -0.287 0.000 1.401 2087 F CB 0.025 38.820 39.000 -0.342 0.000 1.106 2087 F HN 0.310 nan 8.300 nan 0.000 0.568 2088 Q N 0.091 119.801 119.800 -0.149 0.000 2.451 2088 Q HA 0.012 4.352 4.340 -0.001 0.000 0.206 2088 Q C 0.248 176.163 176.000 -0.142 0.000 0.947 2088 Q CA 0.563 56.267 55.803 -0.166 0.000 0.937 2088 Q CB 0.194 28.848 28.738 -0.140 0.000 1.025 2088 Q HN 0.305 nan 8.270 nan 0.000 0.511 2089 K N 1.470 121.780 120.400 -0.149 0.000 2.118 2089 K HA 0.382 4.701 4.320 -0.001 0.000 0.254 2089 K C -2.461 174.055 176.600 -0.140 0.000 0.961 2089 K CA -2.056 54.151 56.287 -0.133 0.000 0.876 2089 K CB 0.894 33.316 32.500 -0.129 0.000 1.077 2089 K HN -0.152 nan 8.250 nan 0.000 0.440 2090 P HA -0.007 nan 4.420 nan 0.000 0.274 2090 P C -0.682 176.547 177.300 -0.117 0.000 1.256 2090 P CA 0.065 63.096 63.100 -0.115 0.000 0.795 2090 P CB 0.261 31.907 31.700 -0.090 0.000 1.038 2091 D N -0.923 119.413 120.400 -0.107 0.000 2.800 2091 D HA -0.118 4.521 4.640 -0.001 0.000 0.232 2091 D C 0.404 176.636 176.300 -0.113 0.000 1.137 2091 D CA 0.605 54.550 54.000 -0.091 0.000 0.718 2091 D CB -1.069 39.689 40.800 -0.071 0.000 1.084 2091 D HN 0.447 nan 8.370 nan 0.000 0.432 2092 Q N -0.772 118.939 119.800 -0.148 0.000 2.282 2092 Q HA 0.329 4.668 4.340 -0.001 0.000 0.206 2092 Q C 1.765 177.725 176.000 -0.066 0.000 0.878 2092 Q CA 0.896 56.570 55.803 -0.216 0.000 0.944 2092 Q CB 1.129 29.557 28.738 -0.517 0.000 1.100 2092 Q HN 0.576 nan 8.270 nan 0.000 0.509 2093 G N 1.705 110.476 108.800 -0.048 0.000 2.176 2093 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 2093 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 2093 G C 0.288 175.132 174.900 -0.094 0.000 0.986 2093 G CA 0.354 45.438 45.100 -0.028 0.000 0.643 2093 G HN 0.419 nan 8.290 nan 0.000 0.522 2094 I N -2.746 117.722 120.570 -0.170 0.000 2.982 2094 I HA 0.801 4.970 4.170 -0.001 0.000 0.312 2094 I C 1.491 177.472 176.117 -0.226 0.000 1.041 2094 I CA -1.060 60.023 61.300 -0.361 0.000 1.053 2094 I CB 1.620 39.193 38.000 -0.712 0.000 1.248 2094 I HN -0.051 nan 8.210 nan 0.000 0.471 2095 V N 2.023 121.798 119.914 -0.232 0.000 2.548 2095 V HA 0.108 4.227 4.120 -0.001 0.000 0.249 2095 V C 0.437 176.161 176.094 -0.617 0.000 1.055 2095 V CA 1.638 63.674 62.300 -0.440 0.000 1.065 2095 V CB -0.031 31.323 31.823 -0.782 0.000 0.681 2095 V HN 0.642 nan 8.190 nan 0.000 0.462 2096 I N -0.984 119.264 120.570 -0.536 0.000 2.841 2096 I HA 0.532 4.701 4.170 -0.001 0.000 0.298 2096 I C -2.775 173.165 176.117 -0.294 0.000 1.304 2096 I CA -2.492 58.505 61.300 -0.506 0.000 1.019 2096 I CB 2.146 39.708 38.000 -0.730 0.000 1.282 2096 I HN -0.090 nan 8.210 nan 0.000 0.432 2097 P HA 0.245 nan 4.420 nan 0.000 0.269 2097 P C -0.861 176.309 177.300 -0.217 0.000 1.215 2097 P CA -0.193 62.791 63.100 -0.193 0.000 0.780 2097 P CB 0.346 31.946 31.700 -0.167 0.000 0.898 2098 L N 2.647 123.702 121.223 -0.279 0.000 2.513 2098 L HA -0.011 4.328 4.340 -0.001 0.000 0.272 2098 L C 1.389 178.080 176.870 -0.299 0.000 1.187 2098 L CA 0.771 55.343 54.840 -0.447 0.000 0.895 2098 L CB -0.225 41.280 42.059 -0.925 0.000 1.147 2098 L HN 0.538 nan 8.230 nan 0.000 0.483 2099 Q N 2.374 122.065 119.800 -0.182 0.000 2.459 2099 Q HA 0.187 4.527 4.340 -0.001 0.000 0.260 2099 Q C -0.918 174.808 176.000 -0.458 0.000 0.828 2099 Q CA 0.215 55.727 55.803 -0.484 0.000 0.987 2099 Q CB 0.979 29.129 28.738 -0.981 0.000 1.216 2099 Q HN 0.563 nan 8.270 nan 0.000 0.558 2100 Y N 1.657 122.154 120.300 0.328 0.000 2.327 2100 Y HA 0.394 4.943 4.550 -0.001 0.000 0.325 2100 Y C -2.459 173.376 175.900 -0.107 0.000 0.999 2100 Y CA -2.762 55.415 58.100 0.129 0.000 1.195 2100 Y CB 1.500 40.007 38.460 0.078 0.000 1.132 2100 Y HN -0.030 nan 8.280 nan 0.000 0.455 2101 P HA 0.117 nan 4.420 nan 0.000 0.280 2101 P C -0.516 176.625 177.300 -0.265 0.000 1.244 2101 P CA -0.214 62.529 63.100 -0.594 0.000 0.784 2101 P CB 2.111 33.642 31.700 -0.282 0.000 0.913 2102 V N 4.696 124.453 119.914 -0.261 0.000 2.320 2102 V HA 0.127 4.246 4.120 -0.001 0.000 0.265 2102 V C 1.288 177.437 176.094 0.091 0.000 1.048 2102 V CA 0.263 62.531 62.300 -0.054 0.000 0.865 2102 V CB 0.212 32.017 31.823 -0.029 0.000 1.043 2102 V HN 0.558 nan 8.190 nan 0.000 0.474 2103 E N 3.815 124.057 120.200 0.071 0.000 2.389 2103 E HA 0.164 4.514 4.350 -0.001 0.000 0.199 2103 E C 0.490 177.213 176.600 0.206 0.000 0.978 2103 E CA 0.176 56.638 56.400 0.102 0.000 0.912 2103 E CB 0.626 30.339 29.700 0.022 0.000 0.907 2103 E HN 0.808 nan 8.360 nan 0.000 0.494 2104 K N 0.000 120.478 120.400 0.131 0.000 2.780 2104 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 2104 K CA 0.000 56.331 56.287 0.074 0.000 0.838 2104 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2104 K HN 0.000 nan 8.250 nan 0.000 0.543