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 1w6p_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2001 A C 0.000 177.616 177.584 0.053 0.000 1.274 2001 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2001 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2002 S N -0.315 115.421 115.700 0.061 0.000 2.617 2002 S HA 0.621 5.090 4.470 -0.001 0.000 0.255 2002 S C 0.937 175.577 174.600 0.066 0.000 1.318 2002 S CA 0.236 58.482 58.200 0.076 0.000 0.978 2002 S CB 0.579 63.830 63.200 0.086 0.000 0.961 2002 S HN 1.443 nan 8.310 nan 0.000 0.582 2003 G N -1.026 107.821 108.800 0.079 0.000 2.531 2003 G HA2 0.499 4.459 3.960 -0.001 0.000 0.281 2003 G HA3 0.499 4.459 3.960 -0.001 0.000 0.281 2003 G C -0.441 174.481 174.900 0.037 0.000 1.382 2003 G CA -1.222 43.913 45.100 0.057 0.000 1.045 2003 G HN 0.907 nan 8.290 nan 0.000 0.533 2004 L N -0.203 121.026 121.223 0.010 0.000 2.490 2004 L HA 0.431 4.771 4.340 -0.001 0.000 0.274 2004 L C -0.658 176.206 176.870 -0.010 0.000 1.201 2004 L CA -0.243 54.594 54.840 -0.005 0.000 0.869 2004 L CB 0.682 42.723 42.059 -0.030 0.000 1.123 2004 L HN 0.114 nan 8.230 nan 0.000 0.484 2005 V N 4.991 124.897 119.914 -0.012 0.000 2.531 2005 V HA 0.743 4.862 4.120 -0.001 0.000 0.301 2005 V C -0.113 175.958 176.094 -0.038 0.000 1.034 2005 V CA -0.356 61.914 62.300 -0.049 0.000 0.865 2005 V CB 1.428 33.268 31.823 0.029 0.000 0.995 2005 V HN 0.924 nan 8.190 nan 0.000 0.424 2006 A N 3.685 126.446 122.820 -0.097 0.000 2.371 2006 A HA 0.954 5.273 4.320 -0.001 0.000 0.311 2006 A C -0.161 177.430 177.584 0.012 0.000 1.068 2006 A CA -0.363 51.665 52.037 -0.015 0.000 0.744 2006 A CB 1.826 20.838 19.000 0.020 0.000 1.239 2006 A HN 1.040 nan 8.150 nan 0.000 0.435 2007 S N 1.496 117.243 115.700 0.080 0.000 2.671 2007 S HA 0.648 5.118 4.470 -0.001 0.000 0.299 2007 S C 0.179 174.829 174.600 0.085 0.000 1.116 2007 S CA -0.587 57.692 58.200 0.131 0.000 0.912 2007 S CB 1.248 64.541 63.200 0.155 0.000 1.130 2007 S HN 0.947 nan 8.310 nan 0.000 0.501 2008 N N -0.465 118.284 118.700 0.083 0.000 2.735 2008 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 2008 N C 0.261 175.784 175.510 0.022 0.000 1.083 2008 N CA 0.435 53.511 53.050 0.044 0.000 0.703 2008 N CB -1.083 37.418 38.487 0.023 0.000 1.005 2008 N HN 0.613 nan 8.380 nan 0.000 0.550 2009 L N 0.766 122.025 121.223 0.060 0.000 2.083 2009 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 2009 L C 1.505 178.385 176.870 0.016 0.000 1.083 2009 L CA 1.604 56.483 54.840 0.065 0.000 0.752 2009 L CB -0.583 41.591 42.059 0.193 0.000 0.899 2009 L HN 0.477 nan 8.230 nan 0.000 0.433 2010 N N -0.676 118.056 118.700 0.054 0.000 2.727 2010 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 2010 N C -0.328 175.245 175.510 0.105 0.000 1.048 2010 N CA 0.258 53.342 53.050 0.056 0.000 0.714 2010 N CB -1.158 37.331 38.487 0.003 0.000 0.959 2010 N HN 0.177 nan 8.380 nan 0.000 0.544 2011 L N 0.607 121.942 121.223 0.187 0.000 2.361 2011 L HA 0.303 4.643 4.340 -0.001 0.000 0.278 2011 L C 0.420 177.515 176.870 0.376 0.000 1.113 2011 L CA 0.312 55.325 54.840 0.289 0.000 0.849 2011 L CB 0.404 42.668 42.059 0.342 0.000 1.155 2011 L HN 0.110 nan 8.230 nan 0.000 0.452 2012 K N 5.590 126.140 120.400 0.250 0.000 2.139 2012 K HA 0.508 4.828 4.320 -0.001 0.000 0.243 2012 K C -2.412 174.066 176.600 -0.204 0.000 0.983 2012 K CA -1.859 54.510 56.287 0.136 0.000 0.890 2012 K CB 0.559 33.085 32.500 0.043 0.000 1.090 2012 K HN 0.381 nan 8.250 nan 0.000 0.445 2013 P HA -0.098 nan 4.420 nan 0.000 0.262 2013 P C 0.523 177.553 177.300 -0.451 0.000 1.182 2013 P CA 1.192 63.730 63.100 -0.936 0.000 0.761 2013 P CB 0.410 31.775 31.700 -0.557 0.000 0.795 2014 G N 2.128 110.684 108.800 -0.406 0.000 2.299 2014 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.237 2014 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.237 2014 G C 0.121 174.959 174.900 -0.102 0.000 1.027 2014 G CA -0.327 44.659 45.100 -0.189 0.000 0.619 2014 G HN 0.546 nan 8.290 nan 0.000 0.513 2015 E N 0.255 120.409 120.200 -0.077 0.000 2.392 2015 E HA 0.383 4.733 4.350 -0.001 0.000 0.264 2015 E C 0.124 176.752 176.600 0.047 0.000 1.024 2015 E CA 0.138 56.551 56.400 0.021 0.000 0.903 2015 E CB 1.247 31.002 29.700 0.092 0.000 0.963 2015 E HN 0.364 nan 8.360 nan 0.000 0.432 2016 C N 4.888 124.213 119.300 0.041 0.000 2.273 2016 C HA 0.425 4.885 4.460 -0.001 0.000 0.328 2016 C C -0.632 174.356 174.990 -0.002 0.000 1.275 2016 C CA -0.717 58.310 59.018 0.016 0.000 1.704 2016 C CB -0.749 26.986 27.740 -0.009 0.000 2.326 2016 C HN 0.579 nan 8.230 nan 0.000 0.517 2017 L N 7.602 128.810 121.223 -0.026 0.000 2.265 2017 L HA 0.589 4.929 4.340 -0.001 0.000 0.289 2017 L C -0.068 176.712 176.870 -0.151 0.000 1.033 2017 L CA 0.272 55.033 54.840 -0.132 0.000 0.814 2017 L CB 0.323 42.334 42.059 -0.080 0.000 1.203 2017 L HN 0.684 nan 8.230 nan 0.000 0.423 2018 R N 4.416 124.795 120.500 -0.203 0.000 2.295 2018 R HA 0.690 5.030 4.340 -0.001 0.000 0.324 2018 R C -1.346 174.868 176.300 -0.144 0.000 0.968 2018 R CA -0.763 55.255 56.100 -0.136 0.000 0.837 2018 R CB 1.858 32.096 30.300 -0.103 0.000 1.133 2018 R HN 0.454 nan 8.270 nan 0.000 0.450 2019 V N 3.791 123.666 119.914 -0.066 0.000 2.444 2019 V HA 0.437 4.557 4.120 -0.001 0.000 0.294 2019 V C -0.201 175.938 176.094 0.074 0.000 1.022 2019 V CA -0.836 61.456 62.300 -0.012 0.000 0.850 2019 V CB 1.724 33.583 31.823 0.059 0.000 0.992 2019 V HN 0.663 nan 8.190 nan 0.000 0.426 2020 R N 2.872 123.376 120.500 0.007 0.000 2.494 2020 R HA 0.786 5.125 4.340 -0.001 0.000 0.305 2020 R C -0.218 175.993 176.300 -0.148 0.000 0.959 2020 R CA -0.190 55.919 56.100 0.014 0.000 0.864 2020 R CB 1.942 32.231 30.300 -0.019 0.000 1.159 2020 R HN 0.926 nan 8.270 nan 0.000 0.446 2021 G N 2.122 110.796 108.800 -0.211 0.000 2.695 2021 G HA2 0.282 4.242 3.960 -0.001 0.000 0.290 2021 G HA3 0.282 4.242 3.960 -0.001 0.000 0.290 2021 G C -1.523 173.176 174.900 -0.334 0.000 1.410 2021 G CA -0.680 44.010 45.100 -0.684 0.000 0.844 2021 G HN 0.560 nan 8.290 nan 0.000 0.478 2022 E N -0.005 119.991 120.200 -0.340 0.000 2.146 2022 E HA 0.413 4.763 4.350 -0.001 0.000 0.282 2022 E C -0.402 176.157 176.600 -0.067 0.000 0.989 2022 E CA -0.553 55.771 56.400 -0.125 0.000 0.799 2022 E CB 2.433 32.069 29.700 -0.106 0.000 1.088 2022 E HN 0.187 nan 8.360 nan 0.000 0.397 2023 V N 2.995 122.923 119.914 0.024 0.000 2.508 2023 V HA 0.164 4.283 4.120 -0.001 0.000 0.281 2023 V C 0.599 176.703 176.094 0.017 0.000 1.041 2023 V CA -0.486 61.831 62.300 0.029 0.000 1.016 2023 V CB 0.852 32.721 31.823 0.077 0.000 0.984 2023 V HN 0.807 nan 8.190 nan 0.000 0.478 2024 A N 8.864 131.704 122.820 0.033 0.000 2.561 2024 A HA 0.223 4.543 4.320 -0.001 0.000 0.234 2024 A C -0.416 177.154 177.584 -0.024 0.000 1.055 2024 A CA -0.486 51.558 52.037 0.012 0.000 0.756 2024 A CB -0.162 18.862 19.000 0.040 0.000 0.986 2024 A HN 0.759 nan 8.150 nan 0.000 0.505 2025 P HA -0.186 nan 4.420 nan 0.000 0.216 2025 P C 0.222 177.479 177.300 -0.071 0.000 1.150 2025 P CA 1.865 64.933 63.100 -0.054 0.000 0.837 2025 P CB -0.136 31.543 31.700 -0.035 0.000 0.786 2026 D N -1.094 119.280 120.400 -0.043 0.000 2.388 2026 D HA 0.303 4.942 4.640 -0.001 0.000 0.221 2026 D C 0.434 176.720 176.300 -0.023 0.000 1.133 2026 D CA -0.582 53.395 54.000 -0.038 0.000 0.831 2026 D CB -0.542 40.249 40.800 -0.016 0.000 0.962 2026 D HN 0.092 nan 8.370 nan 0.000 0.502 2027 A N 0.950 123.755 122.820 -0.026 0.000 2.520 2027 A HA 0.167 4.487 4.320 -0.001 0.000 0.245 2027 A C 1.281 178.926 177.584 0.100 0.000 1.072 2027 A CA -0.260 51.819 52.037 0.069 0.000 0.761 2027 A CB 0.562 19.660 19.000 0.162 0.000 1.004 2027 A HN 0.021 nan 8.150 nan 0.000 0.499 2028 K N 0.671 121.184 120.400 0.188 0.000 2.361 2028 K HA 0.124 4.443 4.320 -0.001 0.000 0.194 2028 K C 0.319 177.148 176.600 0.383 0.000 1.032 2028 K CA 1.117 57.534 56.287 0.216 0.000 1.048 2028 K CB 0.013 32.551 32.500 0.063 0.000 0.842 2028 K HN 1.009 nan 8.250 nan 0.000 0.526 2029 S N -0.451 115.501 115.700 0.420 0.000 2.656 2029 S HA 0.565 5.034 4.470 -0.001 0.000 0.265 2029 S C -1.269 173.512 174.600 0.302 0.000 1.110 2029 S CA -1.190 57.149 58.200 0.233 0.000 0.821 2029 S CB 0.773 63.976 63.200 0.005 0.000 1.099 2029 S HN 0.125 nan 8.310 nan 0.000 0.471 2030 F N -0.995 118.921 119.950 -0.057 0.000 2.686 2030 F HA 0.919 5.446 4.527 -0.001 0.000 0.311 2030 F C -1.992 173.692 175.800 -0.193 0.000 1.128 2030 F CA -1.099 56.871 58.000 -0.049 0.000 0.946 2030 F CB 1.106 40.112 39.000 0.011 0.000 1.336 2030 F HN 0.585 nan 8.300 nan 0.000 0.457 2031 V N 3.429 123.416 119.914 0.123 0.000 2.841 2031 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 2031 V C -1.521 174.670 176.094 0.162 0.000 1.090 2031 V CA -0.717 61.547 62.300 -0.061 0.000 0.930 2031 V CB 1.979 33.806 31.823 0.006 0.000 1.014 2031 V HN 0.885 nan 8.190 nan 0.000 0.425 2032 L N 4.562 125.843 121.223 0.096 0.000 2.404 2032 L HA 0.654 4.993 4.340 -0.001 0.000 0.272 2032 L C -1.202 175.755 176.870 0.144 0.000 0.980 2032 L CA -0.145 54.810 54.840 0.191 0.000 0.836 2032 L CB 1.771 43.953 42.059 0.206 0.000 1.238 2032 L HN 0.647 nan 8.230 nan 0.000 0.408 2033 N N 5.745 124.542 118.700 0.161 0.000 2.405 2033 N HA 0.686 5.426 4.740 -0.001 0.000 0.299 2033 N C -0.960 174.626 175.510 0.127 0.000 1.075 2033 N CA -0.314 52.860 53.050 0.207 0.000 0.884 2033 N CB 2.613 41.296 38.487 0.327 0.000 1.194 2033 N HN 0.574 nan 8.380 nan 0.000 0.491 2034 L N 0.528 121.843 121.223 0.153 0.000 2.401 2034 L HA 0.826 5.166 4.340 -0.001 0.000 0.266 2034 L C 0.661 177.625 176.870 0.156 0.000 0.991 2034 L CA -0.625 54.281 54.840 0.110 0.000 0.818 2034 L CB 2.215 44.294 42.059 0.032 0.000 1.321 2034 L HN 0.711 nan 8.230 nan 0.000 0.413 2035 G N 1.331 110.241 108.800 0.183 0.000 2.452 2035 G HA2 0.049 4.008 3.960 -0.001 0.000 0.224 2035 G HA3 0.049 4.008 3.960 -0.001 0.000 0.224 2035 G C -0.478 174.488 174.900 0.111 0.000 1.208 2035 G CA -0.239 44.928 45.100 0.113 0.000 0.946 2035 G HN 0.382 nan 8.290 nan 0.000 0.481 2036 K N 0.431 120.844 120.400 0.021 0.000 2.168 2036 K HA 0.199 4.519 4.320 -0.001 0.000 0.201 2036 K C 0.263 176.805 176.600 -0.097 0.000 1.049 2036 K CA 2.306 58.586 56.287 -0.012 0.000 0.974 2036 K CB -0.119 32.353 32.500 -0.047 0.000 0.792 2036 K HN 0.758 nan 8.250 nan 0.000 0.463 2037 D N -2.836 117.380 120.400 -0.307 0.000 2.779 2037 D HA -0.000 4.640 4.640 -0.001 0.000 0.331 2037 D C 0.456 176.200 176.300 -0.926 0.000 1.331 2037 D CA -0.005 53.539 54.000 -0.761 0.000 0.866 2037 D CB 0.291 40.848 40.800 -0.405 0.000 1.409 2037 D HN -0.135 nan 8.370 nan 0.000 0.486 2038 S N -0.838 114.302 115.700 -0.933 0.000 2.440 2038 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 2038 S C 0.769 175.217 174.600 -0.253 0.000 1.010 2038 S CA 0.961 58.898 58.200 -0.438 0.000 0.972 2038 S CB -0.627 62.455 63.200 -0.198 0.000 0.774 2038 S HN 0.491 nan 8.310 nan 0.000 0.501 2039 N N 1.795 120.333 118.700 -0.269 0.000 2.236 2039 N HA 0.169 4.909 4.740 -0.001 0.000 0.196 2039 N C -0.662 174.697 175.510 -0.253 0.000 1.114 2039 N CA 0.079 52.981 53.050 -0.248 0.000 0.859 2039 N CB 0.144 38.515 38.487 -0.194 0.000 0.982 2039 N HN 0.457 nan 8.380 nan 0.000 0.493 2040 N N 1.074 119.642 118.700 -0.221 0.000 2.648 2040 N HA 0.274 5.014 4.740 -0.001 0.000 0.261 2040 N C -1.133 174.319 175.510 -0.098 0.000 1.138 2040 N CA -0.138 52.816 53.050 -0.159 0.000 0.804 2040 N CB 1.819 40.231 38.487 -0.125 0.000 1.237 2040 N HN -0.017 nan 8.380 nan 0.000 0.532 2041 L N 1.306 122.481 121.223 -0.079 0.000 2.313 2041 L HA 0.398 4.738 4.340 -0.001 0.000 0.283 2041 L C 1.725 178.648 176.870 0.087 0.000 1.013 2041 L CA -0.867 53.997 54.840 0.039 0.000 0.816 2041 L CB 1.540 43.651 42.059 0.087 0.000 1.236 2041 L HN 0.553 nan 8.230 nan 0.000 0.419 2042 C N 1.620 120.977 119.300 0.095 0.000 2.514 2042 C HA 0.371 4.831 4.460 -0.001 0.000 0.271 2042 C C 0.349 175.488 174.990 0.248 0.000 1.399 2042 C CA -0.260 58.840 59.018 0.136 0.000 1.765 2042 C CB -0.650 27.105 27.740 0.025 0.000 1.893 2042 C HN 0.643 nan 8.230 nan 0.000 0.531 2043 L N 0.631 121.961 121.223 0.178 0.000 2.580 2043 L HA 0.467 4.807 4.340 -0.001 0.000 0.266 2043 L C -1.190 175.780 176.870 0.166 0.000 0.955 2043 L CA -0.396 54.514 54.840 0.117 0.000 0.886 2043 L CB 0.929 43.030 42.059 0.069 0.000 1.263 2043 L HN 0.383 nan 8.230 nan 0.000 0.406 2044 H N 4.885 123.984 119.070 0.048 0.000 2.690 2044 H HA 0.396 4.951 4.556 -0.001 0.000 0.280 2044 H C -1.645 173.671 175.328 -0.020 0.000 1.138 2044 H CA -0.451 55.663 56.048 0.109 0.000 1.241 2044 H CB 0.501 30.428 29.762 0.275 0.000 1.394 2044 H HN 0.493 nan 8.280 nan 0.000 0.489 2045 F N 5.304 125.032 119.950 -0.370 0.000 2.390 2045 F HA 0.264 4.791 4.527 -0.000 0.000 0.361 2045 F C -0.294 175.106 175.800 -0.667 0.000 1.124 2045 F CA -0.319 57.427 58.000 -0.424 0.000 1.149 2045 F CB 0.241 39.078 39.000 -0.273 0.000 1.160 2045 F HN 0.674 nan 8.300 nan 0.000 0.501 2046 N N 7.881 125.911 118.700 -1.117 0.000 2.804 2046 N HA 0.346 5.085 4.740 -0.001 0.000 0.251 2046 N C -2.975 171.901 175.510 -1.055 0.000 1.250 2046 N CA -1.852 50.571 53.050 -1.045 0.000 0.820 2046 N CB 1.060 39.068 38.487 -0.799 0.000 1.156 2046 N HN 0.207 nan 8.380 nan 0.000 0.512 2047 P HA 0.144 nan 4.420 nan 0.000 0.276 2047 P C -1.008 175.830 177.300 -0.770 0.000 1.243 2047 P CA 0.144 62.550 63.100 -1.156 0.000 0.768 2047 P CB 0.562 31.157 31.700 -1.841 0.000 0.856 2048 R N 3.329 123.579 120.500 -0.416 0.000 2.310 2048 R HA 0.366 4.706 4.340 -0.001 0.000 0.324 2048 R C 0.371 176.421 176.300 -0.417 0.000 0.955 2048 R CA -0.398 55.494 56.100 -0.347 0.000 0.830 2048 R CB 0.687 30.849 30.300 -0.230 0.000 1.154 2048 R HN 0.428 nan 8.270 nan 0.000 0.458 2049 F N 0.941 120.880 119.950 -0.019 0.000 2.147 2049 F HA 0.023 4.549 4.527 -0.001 0.000 0.291 2049 F C 1.137 176.845 175.800 -0.154 0.000 1.093 2049 F CA 0.668 58.623 58.000 -0.074 0.000 1.263 2049 F CB 0.319 39.370 39.000 0.085 0.000 1.036 2049 F HN 0.440 nan 8.300 nan 0.000 0.481 2050 N N -0.025 118.730 118.700 0.093 0.000 2.732 2050 N HA 0.517 5.256 4.740 -0.001 0.000 0.247 2050 N C -1.781 173.700 175.510 -0.049 0.000 1.305 2050 N CA -0.088 52.956 53.050 -0.010 0.000 0.762 2050 N CB 0.535 39.026 38.487 0.007 0.000 1.361 2050 N HN 0.134 nan 8.380 nan 0.000 0.545 2051 A N 1.778 124.536 122.820 -0.103 0.000 2.589 2051 A HA 0.465 4.785 4.320 -0.001 0.000 0.296 2051 A C -0.117 177.358 177.584 -0.182 0.000 1.062 2051 A CA -0.383 51.520 52.037 -0.223 0.000 0.686 2051 A CB 0.747 19.597 19.000 -0.249 0.000 1.282 2051 A HN 0.744 nan 8.150 nan 0.000 0.404 2052 H N 0.491 119.524 119.070 -0.062 0.000 2.861 2052 H HA -0.248 4.307 4.556 -0.001 0.000 0.289 2052 H C 1.448 176.730 175.328 -0.076 0.000 1.176 2052 H CA 2.106 58.111 56.048 -0.073 0.000 1.146 2052 H CB -1.431 28.273 29.762 -0.096 0.000 1.330 2052 H HN 2.507 nan 8.280 nan 0.000 0.379 2053 G N -0.591 108.199 108.800 -0.016 0.000 2.176 2053 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 2053 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 2053 G C -0.098 174.772 174.900 -0.050 0.000 0.979 2053 G CA 0.435 45.517 45.100 -0.030 0.000 0.641 2053 G HN 0.522 nan 8.290 nan 0.000 0.530 2054 D N 0.462 120.825 120.400 -0.062 0.000 2.272 2054 D HA 0.751 5.390 4.640 -0.001 0.000 0.247 2054 D C 0.240 176.455 176.300 -0.140 0.000 0.990 2054 D CA 0.642 54.580 54.000 -0.104 0.000 0.931 2054 D CB 1.718 42.447 40.800 -0.119 0.000 1.195 2054 D HN 0.811 nan 8.370 nan 0.000 0.477 2055 A N 1.467 124.176 122.820 -0.185 0.000 2.374 2055 A HA 0.444 4.764 4.320 -0.001 0.000 0.305 2055 A C -0.281 177.056 177.584 -0.410 0.000 1.053 2055 A CA -0.764 51.133 52.037 -0.232 0.000 0.726 2055 A CB 0.595 19.501 19.000 -0.157 0.000 1.229 2055 A HN 0.545 nan 8.150 nan 0.000 0.431 2056 N N 0.734 119.019 118.700 -0.691 0.000 2.689 2056 N HA -0.154 4.586 4.740 -0.001 0.000 0.263 2056 N C -0.247 174.522 175.510 -1.235 0.000 0.987 2056 N CA 1.830 53.956 53.050 -1.540 0.000 0.782 2056 N CB -0.727 37.227 38.487 -0.889 0.000 0.903 2056 N HN 0.918 nan 8.380 nan 0.000 0.547 2057 T N -0.338 113.727 114.554 -0.814 0.000 2.916 2057 T HA 0.607 4.957 4.350 -0.001 0.000 0.298 2057 T C -0.153 174.491 174.700 -0.093 0.000 1.031 2057 T CA -0.705 61.238 62.100 -0.261 0.000 0.993 2057 T CB 1.103 69.834 68.868 -0.229 0.000 1.045 2057 T HN 0.169 nan 8.240 nan 0.000 0.454 2058 I N 4.683 125.229 120.570 -0.040 0.000 2.325 2058 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 2058 I C -0.291 175.627 176.117 -0.332 0.000 1.019 2058 I CA -0.762 60.366 61.300 -0.288 0.000 1.302 2058 I CB 1.483 39.298 38.000 -0.309 0.000 1.401 2058 I HN 0.310 nan 8.210 nan 0.000 0.485 2059 V N 6.318 125.985 119.914 -0.411 0.000 2.417 2059 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 2059 V C -0.237 175.645 176.094 -0.352 0.000 1.024 2059 V CA -0.434 61.680 62.300 -0.310 0.000 0.861 2059 V CB 1.577 33.242 31.823 -0.264 0.000 0.985 2059 V HN 0.811 nan 8.190 nan 0.000 0.436 2060 C N 4.555 123.705 119.300 -0.249 0.000 2.561 2060 C HA 0.816 5.275 4.460 -0.001 0.000 0.319 2060 C C 0.099 174.946 174.990 -0.237 0.000 1.198 2060 C CA -0.525 58.289 59.018 -0.341 0.000 1.665 2060 C CB 1.606 29.059 27.740 -0.478 0.000 2.258 2060 C HN 0.952 nan 8.230 nan 0.000 0.493 2061 N N -0.049 118.531 118.700 -0.200 0.000 2.927 2061 N HA 0.568 5.308 4.740 -0.001 0.000 0.248 2061 N C -1.181 174.570 175.510 0.403 0.000 1.443 2061 N CA -0.177 53.018 53.050 0.242 0.000 0.870 2061 N CB 2.178 40.826 38.487 0.269 0.000 1.444 2061 N HN 0.806 nan 8.380 nan 0.000 0.519 2062 S N -0.210 115.839 115.700 0.582 0.000 2.607 2062 S HA 0.679 5.148 4.470 -0.001 0.000 0.303 2062 S C -0.832 173.909 174.600 0.235 0.000 1.086 2062 S CA -0.761 57.695 58.200 0.427 0.000 0.995 2062 S CB 2.328 65.766 63.200 0.398 0.000 1.084 2062 S HN 0.533 nan 8.310 nan 0.000 0.507 2063 K N 0.740 121.109 120.400 -0.052 0.000 2.545 2063 K HA 0.354 4.674 4.320 -0.001 0.000 0.252 2063 K C -2.172 174.285 176.600 -0.239 0.000 0.948 2063 K CA -0.330 55.707 56.287 -0.417 0.000 0.827 2063 K CB 1.302 33.240 32.500 -0.937 0.000 1.128 2063 K HN 0.716 nan 8.250 nan 0.000 0.429 2064 D N 3.492 123.778 120.400 -0.188 0.000 2.425 2064 D HA 0.154 4.793 4.640 -0.001 0.000 0.240 2064 D C -0.553 175.664 176.300 -0.137 0.000 1.080 2064 D CA 0.137 54.064 54.000 -0.121 0.000 0.836 2064 D CB 1.075 41.840 40.800 -0.058 0.000 1.125 2064 D HN 0.711 nan 8.370 nan 0.000 0.525 2065 D N 3.280 123.599 120.400 -0.134 0.000 2.751 2065 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 2065 D C 1.062 177.272 176.300 -0.151 0.000 1.149 2065 D CA 2.158 56.085 54.000 -0.121 0.000 0.682 2065 D CB -1.033 39.717 40.800 -0.083 0.000 1.068 2065 D HN 0.860 nan 8.370 nan 0.000 0.429 2066 G N -1.855 106.809 108.800 -0.227 0.000 2.268 2066 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.240 2066 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.240 2066 G C 0.505 175.195 174.900 -0.350 0.000 1.010 2066 G CA 0.620 45.552 45.100 -0.280 0.000 0.618 2066 G HN 1.465 nan 8.290 nan 0.000 0.516 2067 A N 0.081 122.749 122.820 -0.252 0.000 2.320 2067 A HA 0.575 4.895 4.320 -0.001 0.000 0.287 2067 A C 0.035 177.505 177.584 -0.190 0.000 1.181 2067 A CA -0.237 51.695 52.037 -0.174 0.000 0.831 2067 A CB 0.121 19.082 19.000 -0.066 0.000 1.102 2067 A HN 0.547 nan 8.150 nan 0.000 0.513 2068 W N 2.215 123.498 121.300 -0.028 0.000 2.238 2068 W HA 0.451 5.110 4.660 -0.001 0.000 0.321 2068 W C 1.038 177.559 176.519 0.004 0.000 1.293 2068 W CA 0.548 57.877 57.345 -0.026 0.000 1.204 2068 W CB 1.106 30.531 29.460 -0.058 0.000 1.167 2068 W HN 0.942 nan 8.180 nan 0.000 0.553 2069 G N 0.966 109.958 108.800 0.320 0.000 2.531 2069 G HA2 0.341 4.300 3.960 -0.001 0.000 0.253 2069 G HA3 0.341 4.300 3.960 -0.001 0.000 0.253 2069 G C -0.706 174.312 174.900 0.197 0.000 1.439 2069 G CA -0.678 44.548 45.100 0.210 0.000 1.056 2069 G HN 0.264 nan 8.290 nan 0.000 0.555 2070 T N 1.467 116.113 114.554 0.153 0.000 2.794 2070 T HA 0.292 4.642 4.350 -0.001 0.000 0.296 2070 T C 0.152 174.954 174.700 0.170 0.000 0.949 2070 T CA 0.044 62.216 62.100 0.122 0.000 1.101 2070 T CB 0.822 69.738 68.868 0.079 0.000 0.905 2070 T HN 0.423 nan 8.240 nan 0.000 0.516 2071 E N 2.628 122.900 120.200 0.119 0.000 2.404 2071 E HA 0.164 4.514 4.350 -0.001 0.000 0.261 2071 E C 0.048 176.729 176.600 0.136 0.000 1.074 2071 E CA -0.164 56.306 56.400 0.117 0.000 0.917 2071 E CB 0.618 30.319 29.700 0.002 0.000 0.965 2071 E HN 0.520 nan 8.360 nan 0.000 0.433 2072 Q N 1.527 121.427 119.800 0.167 0.000 2.323 2072 Q HA 0.386 4.726 4.340 -0.001 0.000 0.271 2072 Q C -0.850 175.161 176.000 0.018 0.000 1.048 2072 Q CA -0.587 55.304 55.803 0.148 0.000 0.792 2072 Q CB 2.354 31.290 28.738 0.330 0.000 1.280 2072 Q HN 0.283 nan 8.270 nan 0.000 0.441 2073 R N 1.283 121.764 120.500 -0.031 0.000 2.532 2073 R HA 0.342 4.682 4.340 -0.001 0.000 0.295 2073 R C -0.387 175.830 176.300 -0.138 0.000 0.968 2073 R CA -0.794 55.243 56.100 -0.105 0.000 0.916 2073 R CB 1.307 31.552 30.300 -0.092 0.000 1.124 2073 R HN 0.458 nan 8.270 nan 0.000 0.463 2074 E N 0.837 120.902 120.200 -0.225 0.000 2.314 2074 E HA 0.190 4.540 4.350 -0.001 0.000 0.262 2074 E C 0.362 176.869 176.600 -0.155 0.000 1.093 2074 E CA -0.317 55.919 56.400 -0.275 0.000 0.908 2074 E CB 1.220 30.616 29.700 -0.508 0.000 1.091 2074 E HN 0.720 nan 8.360 nan 0.000 0.425 2075 A N 0.576 123.315 122.820 -0.135 0.000 2.169 2075 A HA 0.119 4.439 4.320 -0.001 0.000 0.212 2075 A C 0.862 178.329 177.584 -0.196 0.000 1.153 2075 A CA 0.631 52.594 52.037 -0.123 0.000 0.756 2075 A CB -0.068 18.903 19.000 -0.049 0.000 0.813 2075 A HN 0.315 nan 8.150 nan 0.000 0.471 2076 V N -6.161 113.583 119.914 -0.284 0.000 3.155 2076 V HA 0.851 4.971 4.120 -0.001 0.000 0.313 2076 V C -0.689 175.410 176.094 0.008 0.000 1.162 2076 V CA -1.126 61.035 62.300 -0.233 0.000 1.048 2076 V CB 1.753 33.259 31.823 -0.528 0.000 1.092 2076 V HN 0.272 nan 8.190 nan 0.000 0.447 2077 F N 2.857 122.742 119.950 -0.107 0.000 2.946 2077 F HA 0.570 5.097 4.527 -0.001 0.000 0.375 2077 F C -2.453 173.359 175.800 0.020 0.000 1.320 2077 F CA -1.184 56.823 58.000 0.012 0.000 1.181 2077 F CB 1.865 40.859 39.000 -0.010 0.000 2.051 2077 F HN 0.513 nan 8.300 nan 0.000 0.622 2078 P HA 0.233 nan 4.420 nan 0.000 0.220 2078 P C -1.104 175.736 177.300 -0.767 0.000 1.778 2078 P CA 0.394 63.243 63.100 -0.417 0.000 0.912 2078 P CB -0.471 30.981 31.700 -0.413 0.000 1.861 2079 F N -0.394 119.427 119.950 -0.216 0.000 2.613 2079 F HA 0.506 5.032 4.527 -0.001 0.000 0.314 2079 F C 0.297 176.320 175.800 0.372 0.000 1.075 2079 F CA -0.677 57.305 58.000 -0.029 0.000 0.945 2079 F CB 2.438 41.260 39.000 -0.296 0.000 1.310 2079 F HN -0.141 nan 8.300 nan 0.000 0.467 2080 Q N 1.619 121.793 119.800 0.622 0.000 2.353 2080 Q HA 0.373 4.713 4.340 -0.001 0.000 0.275 2080 Q C -2.852 173.173 176.000 0.043 0.000 1.029 2080 Q CA -2.215 53.803 55.803 0.359 0.000 0.848 2080 Q CB 3.162 32.010 28.738 0.182 0.000 1.390 2080 Q HN 0.169 nan 8.270 nan 0.000 0.401 2081 P HA 0.038 nan 4.420 nan 0.000 0.269 2081 P C 0.261 177.476 177.300 -0.142 0.000 1.215 2081 P CA 0.670 63.504 63.100 -0.443 0.000 0.780 2081 P CB 0.431 31.783 31.700 -0.579 0.000 0.898 2082 G N 0.629 109.381 108.800 -0.080 0.000 2.273 2082 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.280 2082 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.280 2082 G C 0.011 174.907 174.900 -0.006 0.000 1.047 2082 G CA 0.374 45.452 45.100 -0.036 0.000 0.869 2082 G HN 0.836 nan 8.290 nan 0.000 0.502 2083 S N -2.583 113.132 115.700 0.024 0.000 2.607 2083 S HA 0.766 5.236 4.470 -0.001 0.000 0.273 2083 S C -0.516 174.122 174.600 0.064 0.000 1.148 2083 S CA -0.516 57.711 58.200 0.045 0.000 0.833 2083 S CB 2.633 65.874 63.200 0.068 0.000 1.130 2083 S HN 1.059 nan 8.310 nan 0.000 0.470 2084 V N 1.266 121.213 119.914 0.054 0.000 2.498 2084 V HA 0.748 4.867 4.120 -0.001 0.000 0.279 2084 V C 0.436 176.600 176.094 0.118 0.000 1.048 2084 V CA 0.113 62.449 62.300 0.060 0.000 0.967 2084 V CB 0.589 32.425 31.823 0.021 0.000 0.988 2084 V HN 1.230 nan 8.190 nan 0.000 0.473 2085 A N 4.324 127.266 122.820 0.204 0.000 2.393 2085 A HA 0.797 5.116 4.320 -0.001 0.000 0.306 2085 A C -0.665 177.101 177.584 0.302 0.000 1.050 2085 A CA -0.642 51.564 52.037 0.282 0.000 0.724 2085 A CB 1.538 20.846 19.000 0.513 0.000 1.248 2085 A HN 0.823 nan 8.150 nan 0.000 0.424 2086 E N 1.131 121.454 120.200 0.205 0.000 2.222 2086 E HA 0.625 4.974 4.350 -0.001 0.000 0.267 2086 E C -1.120 175.561 176.600 0.136 0.000 0.884 2086 E CA -0.703 55.794 56.400 0.161 0.000 0.764 2086 E CB 1.914 31.655 29.700 0.069 0.000 1.169 2086 E HN 0.850 nan 8.360 nan 0.000 0.413 2087 V N 0.492 120.466 119.914 0.100 0.000 2.823 2087 V HA 0.714 4.834 4.120 -0.001 0.000 0.312 2087 V C -0.800 175.256 176.094 -0.064 0.000 1.072 2087 V CA -0.886 61.411 62.300 -0.005 0.000 0.937 2087 V CB 1.419 33.153 31.823 -0.148 0.000 1.013 2087 V HN 0.791 nan 8.190 nan 0.000 0.430 2088 C N 4.907 124.149 119.300 -0.096 0.000 2.340 2088 C HA 0.836 5.295 4.460 -0.001 0.000 0.323 2088 C C -0.352 174.562 174.990 -0.127 0.000 1.260 2088 C CA -0.317 58.644 59.018 -0.095 0.000 1.464 2088 C CB 0.071 27.771 27.740 -0.067 0.000 2.156 2088 C HN 0.781 nan 8.230 nan 0.000 0.476 2089 I N 2.547 123.055 120.570 -0.104 0.000 2.509 2089 I HA 0.730 4.900 4.170 -0.001 0.000 0.293 2089 I C 0.330 176.453 176.117 0.010 0.000 1.020 2089 I CA 0.143 61.393 61.300 -0.082 0.000 1.088 2089 I CB 2.013 39.959 38.000 -0.091 0.000 1.267 2089 I HN 0.634 nan 8.210 nan 0.000 0.430 2090 T N 5.173 119.754 114.554 0.045 0.000 2.864 2090 T HA 0.871 5.220 4.350 -0.001 0.000 0.299 2090 T C -1.561 173.275 174.700 0.227 0.000 1.166 2090 T CA -0.432 61.737 62.100 0.114 0.000 1.007 2090 T CB 1.068 69.941 68.868 0.009 0.000 1.219 2090 T HN 0.430 nan 8.240 nan 0.000 0.506 2091 F N 0.780 120.727 119.950 -0.004 0.000 2.713 2091 F HA 0.830 5.357 4.527 0.000 0.000 0.311 2091 F C -1.591 174.215 175.800 0.011 0.000 1.141 2091 F CA -1.157 56.849 58.000 0.009 0.000 0.939 2091 F CB 0.834 39.852 39.000 0.030 0.000 1.325 2091 F HN 0.653 nan 8.300 nan 0.000 0.453 2092 D N -0.453 119.958 120.400 0.018 0.000 2.652 2092 D HA 0.198 4.838 4.640 -0.001 0.000 0.285 2092 D C 0.626 177.003 176.300 0.129 0.000 1.173 2092 D CA -0.464 53.487 54.000 -0.082 0.000 0.981 2092 D CB 0.482 41.245 40.800 -0.063 0.000 1.440 2092 D HN 0.543 nan 8.370 nan 0.000 0.485 2093 Q N -0.136 119.711 119.800 0.079 0.000 2.234 2093 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 2093 Q C 1.368 177.424 176.000 0.093 0.000 0.980 2093 Q CA 2.117 57.987 55.803 0.112 0.000 0.869 2093 Q CB -0.844 27.931 28.738 0.062 0.000 0.912 2093 Q HN 0.542 nan 8.270 nan 0.000 0.436 2094 A N 0.574 123.434 122.820 0.067 0.000 1.924 2094 A HA 0.121 4.441 4.320 -0.001 0.000 0.211 2094 A C 0.823 178.436 177.584 0.048 0.000 1.198 2094 A CA 0.529 52.592 52.037 0.043 0.000 0.657 2094 A CB 0.225 19.239 19.000 0.023 0.000 0.852 2094 A HN 0.380 nan 8.150 nan 0.000 0.454 2095 N N -1.387 117.360 118.700 0.078 0.000 2.494 2095 N HA 0.526 5.266 4.740 -0.001 0.000 0.270 2095 N C -1.933 173.668 175.510 0.153 0.000 1.285 2095 N CA -0.461 52.642 53.050 0.090 0.000 0.812 2095 N CB 1.608 40.132 38.487 0.062 0.000 1.557 2095 N HN 0.052 nan 8.380 nan 0.000 0.487 2096 L N 0.741 122.070 121.223 0.176 0.000 2.322 2096 L HA 0.493 4.832 4.340 -0.001 0.000 0.279 2096 L C 0.361 177.275 176.870 0.073 0.000 1.036 2096 L CA -0.065 54.885 54.840 0.183 0.000 0.807 2096 L CB 1.511 43.690 42.059 0.200 0.000 1.226 2096 L HN 0.437 nan 8.230 nan 0.000 0.433 2097 T N 2.058 116.610 114.554 -0.003 0.000 2.792 2097 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 2097 T C -0.675 173.876 174.700 -0.248 0.000 0.990 2097 T CA -0.436 61.587 62.100 -0.129 0.000 0.960 2097 T CB 1.434 70.251 68.868 -0.085 0.000 0.939 2097 T HN 0.183 nan 8.240 nan 0.000 0.439 2098 V N 3.981 123.575 119.914 -0.533 0.000 2.409 2098 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 2098 V C 0.035 175.858 176.094 -0.452 0.000 1.020 2098 V CA -0.900 61.047 62.300 -0.589 0.000 0.848 2098 V CB 1.700 32.968 31.823 -0.925 0.000 0.990 2098 V HN 0.704 nan 8.190 nan 0.000 0.430 2099 K N 4.832 125.096 120.400 -0.226 0.000 2.206 2099 K HA 0.712 5.031 4.320 -0.001 0.000 0.264 2099 K C -0.954 175.641 176.600 -0.008 0.000 0.967 2099 K CA -0.563 55.669 56.287 -0.091 0.000 0.844 2099 K CB 1.189 33.643 32.500 -0.077 0.000 1.099 2099 K HN 0.594 nan 8.250 nan 0.000 0.441 2100 L N 5.034 126.319 121.223 0.103 0.000 2.416 2100 L HA 0.385 4.724 4.340 -0.001 0.000 0.263 2100 L C -1.621 175.251 176.870 0.003 0.000 1.065 2100 L CA -2.445 52.460 54.840 0.109 0.000 0.798 2100 L CB 0.861 43.039 42.059 0.198 0.000 1.267 2100 L HN 0.548 nan 8.230 nan 0.000 0.467 2101 P HA -0.180 nan 4.420 nan 0.000 0.217 2101 P C 0.435 177.690 177.300 -0.075 0.000 1.148 2101 P CA 1.192 64.226 63.100 -0.109 0.000 0.828 2101 P CB -0.009 31.558 31.700 -0.222 0.000 0.783 2102 D N -2.053 118.302 120.400 -0.075 0.000 2.328 2102 D HA 0.075 4.715 4.640 -0.001 0.000 0.226 2102 D C 1.422 177.750 176.300 0.047 0.000 1.066 2102 D CA 0.532 54.521 54.000 -0.018 0.000 0.861 2102 D CB -0.995 39.789 40.800 -0.027 0.000 0.912 2102 D HN 0.223 nan 8.370 nan 0.000 0.521 2103 G N -0.078 108.752 108.800 0.050 0.000 2.205 2103 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.261 2103 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.261 2103 G C -0.007 174.951 174.900 0.097 0.000 0.980 2103 G CA 0.310 45.442 45.100 0.055 0.000 0.632 2103 G HN 0.545 nan 8.290 nan 0.000 0.533 2104 Y N 2.600 122.916 120.300 0.026 0.000 2.425 2104 Y HA 0.486 5.035 4.550 -0.000 0.000 0.331 2104 Y C 0.489 176.451 175.900 0.103 0.000 1.157 2104 Y CA 0.220 58.362 58.100 0.070 0.000 1.372 2104 Y CB 0.595 39.109 38.460 0.090 0.000 1.253 2104 Y HN 0.531 nan 8.280 nan 0.000 0.536 2105 E N 6.302 126.233 120.200 -0.448 0.000 2.293 2105 E HA 0.550 4.900 4.350 -0.001 0.000 0.270 2105 E C -1.789 174.606 176.600 -0.341 0.000 0.879 2105 E CA -0.891 55.339 56.400 -0.284 0.000 0.756 2105 E CB 1.905 31.484 29.700 -0.201 0.000 1.208 2105 E HN 0.488 nan 8.360 nan 0.000 0.428 2106 F N -0.423 119.439 119.950 -0.146 0.000 2.650 2106 F HA 0.701 5.228 4.527 -0.000 0.000 0.320 2106 F C -0.959 174.876 175.800 0.059 0.000 1.091 2106 F CA -1.281 56.698 58.000 -0.035 0.000 0.962 2106 F CB 1.549 40.639 39.000 0.150 0.000 1.363 2106 F HN 0.251 nan 8.300 nan 0.000 0.482 2107 K N 0.881 121.444 120.400 0.272 0.000 2.267 2107 K HA 0.596 4.916 4.320 -0.001 0.000 0.246 2107 K C -2.113 174.744 176.600 0.428 0.000 0.954 2107 K CA -0.767 55.635 56.287 0.192 0.000 0.824 2107 K CB 2.666 35.235 32.500 0.115 0.000 1.167 2107 K HN 0.665 nan 8.250 nan 0.000 0.431 2108 F N 2.873 122.930 119.950 0.179 0.000 2.547 2108 F HA 0.378 4.905 4.527 -0.001 0.000 0.316 2108 F C -2.544 173.336 175.800 0.133 0.000 1.121 2108 F CA -2.487 55.639 58.000 0.210 0.000 0.911 2108 F CB 1.623 40.778 39.000 0.258 0.000 1.179 2108 F HN 0.289 nan 8.300 nan 0.000 0.443 2109 P HA -0.018 nan 4.420 nan 0.000 0.265 2109 P C -0.859 176.303 177.300 -0.231 0.000 1.187 2109 P CA 0.192 63.099 63.100 -0.323 0.000 0.766 2109 P CB 0.428 31.904 31.700 -0.372 0.000 0.820 2110 N N 2.832 121.507 118.700 -0.041 0.000 2.807 2110 N HA 0.057 4.797 4.740 -0.001 0.000 0.259 2110 N C 0.676 176.188 175.510 0.004 0.000 1.149 2110 N CA 0.009 53.083 53.050 0.039 0.000 1.042 2110 N CB -0.278 38.269 38.487 0.101 0.000 1.367 2110 N HN 0.181 nan 8.380 nan 0.000 0.516 2111 R N 1.296 121.786 120.500 -0.016 0.000 2.280 2111 R HA 0.049 4.389 4.340 -0.001 0.000 0.207 2111 R C 0.690 176.996 176.300 0.011 0.000 1.043 2111 R CA 0.629 56.721 56.100 -0.013 0.000 1.006 2111 R CB 0.283 30.574 30.300 -0.015 0.000 0.885 2111 R HN 0.310 nan 8.270 nan 0.000 0.467 2112 L N 0.172 121.410 121.223 0.024 0.000 2.607 2112 L HA 0.144 4.483 4.340 -0.001 0.000 0.228 2112 L C -0.261 176.618 176.870 0.016 0.000 1.123 2112 L CA 0.557 55.404 54.840 0.012 0.000 0.890 2112 L CB -0.505 41.557 42.059 0.005 0.000 1.103 2112 L HN 0.195 nan 8.230 nan 0.000 0.468 2113 N N -1.267 117.451 118.700 0.030 0.000 2.725 2113 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 2113 N C -0.358 175.190 175.510 0.064 0.000 1.103 2113 N CA -0.105 52.973 53.050 0.047 0.000 0.707 2113 N CB -1.443 37.063 38.487 0.032 0.000 1.043 2113 N HN 0.046 nan 8.380 nan 0.000 0.553 2114 L N 1.147 122.401 121.223 0.052 0.000 2.490 2114 L HA 0.010 4.350 4.340 -0.001 0.000 0.274 2114 L C 1.469 178.456 176.870 0.194 0.000 1.201 2114 L CA 1.105 55.973 54.840 0.045 0.000 0.869 2114 L CB 0.488 42.492 42.059 -0.091 0.000 1.123 2114 L HN 0.157 nan 8.230 nan 0.000 0.484 2115 E N 2.084 122.402 120.200 0.196 0.000 2.498 2115 E HA 0.465 4.814 4.350 -0.001 0.000 0.203 2115 E C -0.351 176.464 176.600 0.357 0.000 1.013 2115 E CA 0.065 56.630 56.400 0.275 0.000 0.927 2115 E CB 0.635 30.418 29.700 0.138 0.000 1.012 2115 E HN 0.654 nan 8.360 nan 0.000 0.482 2116 A N 1.020 124.015 122.820 0.291 0.000 2.582 2116 A HA 0.494 4.813 4.320 -0.001 0.000 0.297 2116 A C -1.502 176.097 177.584 0.025 0.000 1.059 2116 A CA -0.680 51.519 52.037 0.271 0.000 0.705 2116 A CB 0.900 20.000 19.000 0.168 0.000 1.279 2116 A HN 0.102 nan 8.150 nan 0.000 0.404 2117 I N 2.029 122.595 120.570 -0.007 0.000 2.354 2117 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 2117 I C 0.298 176.450 176.117 0.060 0.000 1.007 2117 I CA -0.341 60.913 61.300 -0.077 0.000 1.167 2117 I CB 1.687 39.568 38.000 -0.198 0.000 1.320 2117 I HN 0.842 nan 8.210 nan 0.000 0.458 2118 N N 3.879 122.628 118.700 0.081 0.000 2.250 2118 N HA 0.064 4.804 4.740 -0.001 0.000 0.190 2118 N C -0.650 174.967 175.510 0.177 0.000 1.116 2118 N CA -0.103 53.015 53.050 0.114 0.000 0.881 2118 N CB 0.635 39.177 38.487 0.091 0.000 1.006 2118 N HN 0.507 nan 8.380 nan 0.000 0.491 2119 Y N 1.328 121.645 120.300 0.029 0.000 2.409 2119 Y HA 0.605 5.154 4.550 -0.001 0.000 0.343 2119 Y C -1.199 174.733 175.900 0.053 0.000 0.973 2119 Y CA -1.113 57.011 58.100 0.040 0.000 1.064 2119 Y CB 1.110 39.585 38.460 0.024 0.000 1.207 2119 Y HN -0.226 nan 8.280 nan 0.000 0.452 2120 M N 5.583 124.835 119.600 -0.581 0.000 2.378 2120 M HA 0.847 5.326 4.480 -0.001 0.000 0.289 2120 M C -2.160 173.767 176.300 -0.621 0.000 1.136 2120 M CA -0.525 54.505 55.300 -0.451 0.000 0.917 2120 M CB 2.037 34.554 32.600 -0.139 0.000 1.669 2120 M HN 0.846 nan 8.290 nan 0.000 0.461 2121 A N 2.926 125.519 122.820 -0.377 0.000 2.517 2121 A HA 0.913 5.232 4.320 -0.001 0.000 0.297 2121 A C -1.628 175.983 177.584 0.045 0.000 1.050 2121 A CA -0.402 51.526 52.037 -0.182 0.000 0.694 2121 A CB 1.472 20.373 19.000 -0.166 0.000 1.277 2121 A HN 1.095 nan 8.150 nan 0.000 0.400 2122 A N 1.845 124.728 122.820 0.104 0.000 2.320 2122 A HA 0.794 5.113 4.320 -0.001 0.000 0.334 2122 A C -0.132 177.571 177.584 0.200 0.000 1.147 2122 A CA -0.212 51.963 52.037 0.229 0.000 0.820 2122 A CB 0.567 19.735 19.000 0.280 0.000 1.218 2122 A HN 1.036 nan 8.150 nan 0.000 0.482 2123 D N 0.244 120.792 120.400 0.248 0.000 2.511 2123 D HA 0.363 5.002 4.640 -0.001 0.000 0.276 2123 D C 1.203 177.611 176.300 0.179 0.000 1.220 2123 D CA 0.173 54.293 54.000 0.200 0.000 1.077 2123 D CB -0.037 40.886 40.800 0.204 0.000 1.126 2123 D HN 0.448 nan 8.370 nan 0.000 0.583 2124 G N -1.402 107.486 108.800 0.146 0.000 2.708 2124 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.210 2124 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.210 2124 G C 0.543 175.517 174.900 0.123 0.000 1.141 2124 G CA 0.265 45.433 45.100 0.113 0.000 0.788 2124 G HN 0.453 nan 8.290 nan 0.000 0.531 2125 D N -1.042 119.469 120.400 0.186 0.000 2.398 2125 D HA 0.137 4.777 4.640 -0.001 0.000 0.210 2125 D C -0.677 175.757 176.300 0.224 0.000 1.094 2125 D CA -0.262 53.859 54.000 0.200 0.000 0.839 2125 D CB 0.576 41.533 40.800 0.263 0.000 0.963 2125 D HN 0.208 nan 8.370 nan 0.000 0.506 2126 F N 1.990 121.939 119.950 -0.002 0.000 2.646 2126 F HA 0.266 4.792 4.527 -0.001 0.000 0.364 2126 F C -0.217 175.540 175.800 -0.072 0.000 1.137 2126 F CA -1.212 56.703 58.000 -0.142 0.000 1.085 2126 F CB 0.867 39.783 39.000 -0.141 0.000 1.331 2126 F HN -0.420 nan 8.300 nan 0.000 0.472 2127 K N 7.444 127.647 120.400 -0.328 0.000 2.262 2127 K HA 0.360 4.680 4.320 -0.001 0.000 0.288 2127 K C -0.150 176.140 176.600 -0.517 0.000 1.090 2127 K CA -0.290 55.811 56.287 -0.310 0.000 0.918 2127 K CB 0.212 32.605 32.500 -0.179 0.000 1.139 2127 K HN 0.659 nan 8.250 nan 0.000 0.462 2128 I N 5.291 125.574 120.570 -0.479 0.000 2.618 2128 I HA -0.081 4.088 4.170 -0.001 0.000 0.284 2128 I C 1.132 177.090 176.117 -0.266 0.000 1.146 2128 I CA 0.170 61.201 61.300 -0.450 0.000 1.425 2128 I CB 0.667 38.509 38.000 -0.264 0.000 1.383 2128 I HN 0.589 nan 8.210 nan 0.000 0.562 2129 K N 4.773 125.030 120.400 -0.239 0.000 2.399 2129 K HA 0.204 4.523 4.320 -0.001 0.000 0.196 2129 K C -0.020 176.520 176.600 -0.100 0.000 1.117 2129 K CA 0.420 56.621 56.287 -0.144 0.000 0.965 2129 K CB 0.434 32.856 32.500 -0.130 0.000 0.983 2129 K HN 0.807 nan 8.250 nan 0.000 0.531 2130 C N -1.270 117.967 119.300 -0.105 0.000 2.985 2130 C HA 0.781 5.241 4.460 -0.001 0.000 0.332 2130 C C -0.838 174.097 174.990 -0.093 0.000 1.164 2130 C CA -0.932 58.041 59.018 -0.074 0.000 1.347 2130 C CB 1.137 28.843 27.740 -0.058 0.000 1.764 2130 C HN -0.088 nan 8.230 nan 0.000 0.489 2131 V N 2.630 122.486 119.914 -0.096 0.000 2.623 2131 V HA 0.891 5.011 4.120 -0.001 0.000 0.304 2131 V C 0.307 176.242 176.094 -0.265 0.000 1.054 2131 V CA 0.229 62.408 62.300 -0.200 0.000 0.882 2131 V CB 1.520 33.238 31.823 -0.175 0.000 1.002 2131 V HN 1.535 nan 8.190 nan 0.000 0.424 2132 A N 4.281 126.854 122.820 -0.411 0.000 2.401 2132 A HA 0.982 5.301 4.320 -0.001 0.000 0.310 2132 A C -1.476 175.783 177.584 -0.541 0.000 1.075 2132 A CA -0.425 51.430 52.037 -0.303 0.000 0.746 2132 A CB 1.387 20.321 19.000 -0.110 0.000 1.277 2132 A HN 0.638 nan 8.150 nan 0.000 0.425 2133 F N 1.599 121.555 119.950 0.011 0.000 2.434 2133 F HA 0.509 5.036 4.527 -0.001 0.000 0.355 2133 F C -0.115 175.691 175.800 0.010 0.000 1.115 2133 F CA -0.640 57.369 58.000 0.016 0.000 1.010 2133 F CB 1.749 40.761 39.000 0.020 0.000 1.234 2133 F HN 0.722 nan 8.300 nan 0.000 0.439 2134 D N 0.000 120.473 120.400 0.122 0.000 6.856 2134 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 2134 D CA 0.000 54.045 54.000 0.076 0.000 0.868 2134 D CB 0.000 40.824 40.800 0.039 0.000 0.688 2134 D HN 0.000 nan 8.370 nan 0.000 0.683