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 1pdw_1_E DATA FIRST_RESID 2002 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLKDL 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 2002 A HA 0.000 nan 4.320 nan 0.000 0.244 2002 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2002 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2002 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2003 S N 1.947 117.640 115.700 -0.011 0.000 2.642 2003 S HA 0.101 4.573 4.470 0.002 0.000 0.308 2003 S C 0.683 175.277 174.600 -0.009 0.000 1.255 2003 S CA 0.568 58.763 58.200 -0.007 0.000 1.057 2003 S CB 0.150 63.348 63.200 -0.004 0.000 0.785 2003 S HN 0.583 nan 8.310 nan 0.000 0.500 2004 K N 2.665 123.063 120.400 -0.003 0.000 2.258 2004 K HA 0.274 4.595 4.320 0.002 0.000 0.264 2004 K C 0.410 177.019 176.600 0.014 0.000 1.007 2004 K CA 0.240 56.528 56.287 0.001 0.000 0.941 2004 K CB 0.399 32.902 32.500 0.005 0.000 0.966 2004 K HN 0.454 nan 8.250 nan 0.000 0.480 2005 R N 0.877 121.392 120.500 0.026 0.000 2.494 2005 R HA 0.671 5.012 4.340 0.002 0.000 0.305 2005 R C -1.026 175.398 176.300 0.207 0.000 0.959 2005 R CA -0.955 55.193 56.100 0.080 0.000 0.864 2005 R CB 2.040 32.321 30.300 -0.031 0.000 1.159 2005 R HN 0.635 nan 8.270 nan 0.000 0.446 2006 A N 2.966 125.920 122.820 0.224 0.000 2.365 2006 A HA 0.571 4.893 4.320 0.002 0.000 0.318 2006 A C -1.393 176.250 177.584 0.097 0.000 1.091 2006 A CA -0.670 51.465 52.037 0.164 0.000 0.763 2006 A CB 1.335 20.368 19.000 0.054 0.000 1.248 2006 A HN 0.536 nan 8.150 nan 0.000 0.442 2007 L N 3.131 124.261 121.223 -0.156 0.000 2.298 2007 L HA 0.661 5.002 4.340 0.002 0.000 0.284 2007 L C -1.155 175.588 176.870 -0.211 0.000 1.013 2007 L CA -0.230 54.338 54.840 -0.453 0.000 0.824 2007 L CB 1.630 43.030 42.059 -1.099 0.000 1.221 2007 L HN 0.368 nan 8.230 nan 0.000 0.418 2008 V N 7.051 126.886 119.914 -0.132 0.000 2.334 2008 V HA 0.379 4.501 4.120 0.002 0.000 0.281 2008 V C 0.359 176.413 176.094 -0.067 0.000 1.016 2008 V CA -0.464 61.798 62.300 -0.064 0.000 0.832 2008 V CB 1.193 33.001 31.823 -0.025 0.000 0.999 2008 V HN 0.603 nan 8.190 nan 0.000 0.439 2009 I N 6.063 126.598 120.570 -0.057 0.000 2.363 2009 I HA 0.171 4.342 4.170 0.002 0.000 0.292 2009 I C -0.252 175.849 176.117 -0.027 0.000 1.075 2009 I CA -0.134 61.138 61.300 -0.046 0.000 1.333 2009 I CB 0.873 38.853 38.000 -0.034 0.000 1.415 2009 I HN 0.401 nan 8.210 nan 0.000 0.502 2010 L N 8.264 129.472 121.223 -0.025 0.000 2.262 2010 L HA 0.701 5.043 4.340 0.002 0.000 0.288 2010 L C -0.033 176.828 176.870 -0.015 0.000 1.035 2010 L CA 0.038 54.866 54.840 -0.019 0.000 0.820 2010 L CB 0.863 42.911 42.059 -0.018 0.000 1.204 2010 L HN 0.635 nan 8.230 nan 0.000 0.424 2011 A N 4.728 127.539 122.820 -0.015 0.000 2.354 2011 A HA 0.567 4.889 4.320 0.002 0.000 0.321 2011 A C -0.615 176.961 177.584 -0.014 0.000 1.125 2011 A CA -0.874 51.157 52.037 -0.011 0.000 0.799 2011 A CB 0.781 19.776 19.000 -0.008 0.000 1.293 2011 A HN 0.708 nan 8.150 nan 0.000 0.452 2012 K N 0.173 120.566 120.400 -0.011 0.000 2.448 2012 K HA 0.358 4.679 4.320 0.002 0.000 0.278 2012 K C 1.005 177.595 176.600 -0.016 0.000 1.009 2012 K CA 1.277 57.557 56.287 -0.012 0.000 0.995 2012 K CB -0.045 32.449 32.500 -0.009 0.000 0.917 2012 K HN 1.852 nan 8.250 nan 0.000 0.481 2013 G N 1.763 110.552 108.800 -0.019 0.000 2.157 2013 G HA2 -0.268 3.693 3.960 0.002 0.000 0.248 2013 G HA3 -0.268 3.693 3.960 0.002 0.000 0.248 2013 G C 0.131 175.013 174.900 -0.031 0.000 0.979 2013 G CA 0.025 45.110 45.100 -0.025 0.000 0.650 2013 G HN 0.943 nan 8.290 nan 0.000 0.529 2014 A N -0.055 122.748 122.820 -0.030 0.000 2.425 2014 A HA 0.554 4.875 4.320 0.002 0.000 0.242 2014 A C 0.647 178.206 177.584 -0.041 0.000 1.077 2014 A CA 0.109 52.124 52.037 -0.036 0.000 0.781 2014 A CB 0.409 19.391 19.000 -0.030 0.000 1.020 2014 A HN 0.284 nan 8.150 nan 0.000 0.494 2015 E N 1.828 121.996 120.200 -0.052 0.000 2.180 2015 E HA 0.074 4.425 4.350 0.002 0.000 0.283 2015 E C 0.424 176.995 176.600 -0.047 0.000 1.061 2015 E CA -0.167 56.200 56.400 -0.055 0.000 0.861 2015 E CB 0.447 30.104 29.700 -0.071 0.000 1.056 2015 E HN 0.749 nan 8.360 nan 0.000 0.407 2019 T N 0.094 114.624 114.554 -0.040 0.000 2.988 2019 T HA 0.025 4.376 4.350 0.002 0.000 0.240 2019 T C 1.887 176.573 174.700 -0.022 0.000 1.014 2019 T CA 0.990 63.078 62.100 -0.020 0.000 1.155 2019 T CB 0.204 69.058 68.868 -0.023 0.000 0.872 2019 T HN -0.093 nan 8.240 nan 0.000 0.440 2020 V N 1.918 121.808 119.914 -0.039 0.000 2.358 2020 V HA -0.067 4.054 4.120 0.002 0.000 0.246 2020 V C 2.419 178.468 176.094 -0.074 0.000 1.047 2020 V CA 1.293 63.566 62.300 -0.044 0.000 1.035 2020 V CB -0.708 31.091 31.823 -0.040 0.000 0.658 2020 V HN 0.436 nan 8.190 nan 0.000 0.452 2021 I N 0.235 120.725 120.570 -0.134 0.000 2.163 2021 I HA -0.186 3.985 4.170 0.002 0.000 0.243 2021 I C -0.117 175.906 176.117 -0.157 0.000 1.085 2021 I CA 1.898 63.045 61.300 -0.255 0.000 1.347 2021 I CB -1.486 36.220 38.000 -0.490 0.000 1.044 2021 I HN 0.368 nan 8.210 nan 0.000 0.408 2022 P HA -0.095 nan 4.420 nan 0.000 0.216 2022 P C 1.993 179.281 177.300 -0.021 0.000 1.153 2022 P CA 1.090 64.183 63.100 -0.012 0.000 0.848 2022 P CB 0.056 31.812 31.700 0.093 0.000 0.787 2023 V N 0.599 120.504 119.914 -0.014 0.000 2.287 2023 V HA -0.268 3.853 4.120 0.002 0.000 0.248 2023 V C 2.294 178.383 176.094 -0.008 0.000 1.053 2023 V CA 2.305 64.600 62.300 -0.009 0.000 1.027 2023 V CB -1.203 30.616 31.823 -0.007 0.000 0.646 2023 V HN 0.184 nan 8.190 nan 0.000 0.447 2024 D N 0.063 120.454 120.400 -0.016 0.000 2.087 2024 D HA -0.107 4.534 4.640 0.002 0.000 0.192 2024 D C 1.246 177.553 176.300 0.011 0.000 0.993 2024 D CA 1.108 55.107 54.000 -0.001 0.000 0.828 2024 D CB -0.228 40.569 40.800 -0.005 0.000 0.968 2024 D HN 0.224 nan 8.370 nan 0.000 0.448 2028 R N 0.761 121.271 120.500 0.018 0.000 2.189 2028 R HA 0.144 4.486 4.340 0.002 0.000 0.218 2028 R C 1.688 177.998 176.300 0.017 0.000 1.074 2028 R CA 1.276 57.389 56.100 0.022 0.000 0.991 2028 R CB 0.079 30.400 30.300 0.034 0.000 0.883 2028 R HN 0.084 nan 8.270 nan 0.000 0.457 2029 A N 0.321 123.149 122.820 0.012 0.000 2.238 2029 A HA 0.191 4.512 4.320 0.002 0.000 0.208 2029 A C 1.318 178.905 177.584 0.005 0.000 1.177 2029 A CA 0.747 52.789 52.037 0.007 0.000 0.804 2029 A CB -0.132 18.869 19.000 0.001 0.000 0.823 2029 A HN 0.424 nan 8.150 nan 0.000 0.482 2030 G N -0.869 107.935 108.800 0.007 0.000 2.137 2030 G HA2 -0.208 3.753 3.960 0.002 0.000 0.237 2030 G HA3 -0.208 3.753 3.960 0.002 0.000 0.237 2030 G C -0.002 174.901 174.900 0.006 0.000 1.002 2030 G CA 0.250 45.353 45.100 0.006 0.000 0.702 2030 G HN 0.468 nan 8.290 nan 0.000 0.515 2031 I N 0.478 121.052 120.570 0.007 0.000 2.353 2031 I HA 0.274 4.445 4.170 0.002 0.000 0.293 2031 I C 0.620 176.748 176.117 0.018 0.000 0.992 2031 I CA -0.641 60.665 61.300 0.010 0.000 1.268 2031 I CB 1.283 39.287 38.000 0.007 0.000 1.387 2031 I HN -0.054 nan 8.210 nan 0.000 0.478 2032 K N 5.618 126.032 120.400 0.024 0.000 2.310 2032 K HA 0.366 4.687 4.320 0.002 0.000 0.290 2032 K C -0.840 175.796 176.600 0.059 0.000 1.077 2032 K CA -0.290 56.017 56.287 0.034 0.000 0.922 2032 K CB 0.891 33.407 32.500 0.026 0.000 1.057 2032 K HN 0.325 nan 8.250 nan 0.000 0.479 2033 V N 2.621 122.566 119.914 0.052 0.000 2.547 2033 V HA 0.268 4.389 4.120 0.002 0.000 0.299 2033 V C 0.076 176.207 176.094 0.063 0.000 1.040 2033 V CA -0.713 61.621 62.300 0.057 0.000 0.913 2033 V CB 1.903 33.742 31.823 0.028 0.000 0.992 2033 V HN 0.684 nan 8.190 nan 0.000 0.449 2034 T N 3.300 117.895 114.554 0.068 0.000 2.912 2034 T HA 0.334 4.686 4.350 0.002 0.000 0.326 2034 T C -0.314 174.383 174.700 -0.005 0.000 1.080 2034 T CA -0.310 61.822 62.100 0.055 0.000 1.000 2034 T CB 1.113 70.058 68.868 0.129 0.000 1.008 2034 T HN 0.357 nan 8.240 nan 0.000 0.473 2035 V N 3.424 123.337 119.914 -0.002 0.000 2.381 2035 V HA 0.477 4.598 4.120 0.002 0.000 0.257 2035 V C 0.704 176.787 176.094 -0.019 0.000 1.057 2035 V CA -0.646 61.645 62.300 -0.016 0.000 1.013 2035 V CB -0.154 31.664 31.823 -0.007 0.000 1.069 2035 V HN 0.989 nan 8.190 nan 0.000 0.484 2036 A N 4.511 127.307 122.820 -0.040 0.000 2.260 2036 A HA 0.696 5.017 4.320 0.002 0.000 0.308 2036 A C 0.759 178.326 177.584 -0.028 0.000 1.254 2036 A CA -0.105 51.911 52.037 -0.036 0.000 0.874 2036 A CB 0.605 19.565 19.000 -0.066 0.000 1.153 2036 A HN 0.923 nan 8.150 nan 0.000 0.527 2037 G N 1.520 110.310 108.800 -0.016 0.000 2.354 2037 G HA2 0.373 4.334 3.960 0.002 0.000 0.266 2037 G HA3 0.373 4.334 3.960 0.002 0.000 0.266 2037 G C 0.717 175.610 174.900 -0.012 0.000 1.242 2037 G CA -0.258 44.834 45.100 -0.012 0.000 0.923 2037 G HN 0.864 nan 8.290 nan 0.000 0.476 2038 L N 3.663 124.879 121.223 -0.011 0.000 1.994 2038 L HA -0.004 4.338 4.340 0.002 0.000 0.208 2038 L C 2.744 179.612 176.870 -0.004 0.000 1.071 2038 L CA 2.737 57.572 54.840 -0.008 0.000 0.745 2038 L CB -0.353 41.704 42.059 -0.004 0.000 0.892 2038 L HN 0.524 nan 8.230 nan 0.000 0.431 2039 A N -1.669 121.149 122.820 -0.003 0.000 2.167 2039 A HA 0.486 4.807 4.320 0.002 0.000 0.214 2039 A C 1.257 178.840 177.584 -0.002 0.000 1.151 2039 A CA 0.929 52.965 52.037 -0.002 0.000 0.735 2039 A CB -0.679 18.320 19.000 -0.002 0.000 0.802 2039 A HN 0.684 nan 8.150 nan 0.000 0.467 2040 G N -0.423 108.375 108.800 -0.002 0.000 2.439 2040 G HA2 0.167 4.128 3.960 0.002 0.000 0.186 2040 G HA3 0.167 4.128 3.960 0.002 0.000 0.186 2040 G C -0.019 174.880 174.900 -0.001 0.000 1.260 2040 G CA -0.032 45.068 45.100 -0.001 0.000 1.020 2040 G HN 0.449 nan 8.290 nan 0.000 0.470 2041 K N 0.107 120.507 120.400 0.000 0.000 2.387 2041 K HA 0.393 4.714 4.320 0.002 0.000 0.203 2041 K C -0.650 175.950 176.600 0.001 0.000 1.030 2041 K CA -0.301 55.987 56.287 0.001 0.000 1.099 2041 K CB 0.780 33.282 32.500 0.003 0.000 0.863 2041 K HN 0.233 nan 8.250 nan 0.000 0.529 2042 D N 2.657 123.057 120.400 -0.000 0.000 2.229 2042 D HA 0.258 4.899 4.640 0.002 0.000 0.249 2042 D C -2.436 173.863 176.300 -0.002 0.000 1.027 2042 D CA -1.847 52.153 54.000 -0.001 0.000 0.923 2042 D CB 1.258 42.057 40.800 -0.001 0.000 1.174 2042 D HN -0.118 nan 8.370 nan 0.000 0.443 2043 P HA -0.077 nan 4.420 nan 0.000 0.263 2043 P C -0.611 176.687 177.300 -0.004 0.000 1.168 2043 P CA 0.262 63.360 63.100 -0.003 0.000 0.759 2043 P CB 0.495 32.194 31.700 -0.002 0.000 0.782 2044 V N 4.258 124.168 119.914 -0.006 0.000 2.398 2044 V HA 0.212 4.333 4.120 0.002 0.000 0.286 2044 V C 0.390 176.479 176.094 -0.009 0.000 1.026 2044 V CA -0.395 61.901 62.300 -0.008 0.000 0.868 2044 V CB 1.361 33.178 31.823 -0.010 0.000 0.982 2044 V HN 0.472 nan 8.190 nan 0.000 0.443 2045 Q N 3.445 123.239 119.800 -0.009 0.000 2.361 2045 Q HA 0.260 4.601 4.340 0.002 0.000 0.250 2045 Q C -0.430 175.562 176.000 -0.013 0.000 1.023 2045 Q CA -0.464 55.333 55.803 -0.010 0.000 0.915 2045 Q CB 0.637 29.370 28.738 -0.009 0.000 1.238 2045 Q HN 0.908 nan 8.270 nan 0.000 0.451 2046 C N 1.509 120.800 119.300 -0.015 0.000 2.553 2046 C HA 0.052 4.513 4.460 0.002 0.000 0.345 2046 C C 2.338 177.315 174.990 -0.022 0.000 1.369 2046 C CA 0.062 59.068 59.018 -0.020 0.000 2.447 2046 C CB 0.674 28.401 27.740 -0.021 0.000 2.358 2046 C HN 1.058 nan 8.230 nan 0.000 0.676 2047 S N 0.677 116.361 115.700 -0.028 0.000 2.407 2047 S HA -0.206 4.265 4.470 0.002 0.000 0.235 2047 S C 1.175 175.760 174.600 -0.026 0.000 1.036 2047 S CA 1.588 59.770 58.200 -0.030 0.000 1.013 2047 S CB -0.286 62.889 63.200 -0.041 0.000 0.820 2047 S HN 0.758 nan 8.310 nan 0.000 0.476 2048 R N 0.947 121.434 120.500 -0.023 0.000 2.696 2048 R HA 0.326 4.667 4.340 0.002 0.000 0.355 2048 R C -0.281 176.011 176.300 -0.013 0.000 1.138 2048 R CA 0.236 56.325 56.100 -0.018 0.000 1.059 2048 R CB -0.419 29.871 30.300 -0.017 0.000 1.380 2048 R HN 0.278 nan 8.270 nan 0.000 0.578 2049 D N -1.765 118.627 120.400 -0.014 0.000 2.978 2049 D HA -0.163 4.478 4.640 0.002 0.000 0.205 2049 D C -0.412 175.883 176.300 -0.009 0.000 1.093 2049 D CA 0.836 54.830 54.000 -0.010 0.000 1.006 2049 D CB -1.286 39.509 40.800 -0.008 0.000 1.116 2049 D HN 0.072 nan 8.370 nan 0.000 0.419 2050 V N 1.276 121.184 119.914 -0.010 0.000 2.585 2050 V HA 0.118 4.239 4.120 0.002 0.000 0.296 2050 V C 0.952 177.041 176.094 -0.009 0.000 1.035 2050 V CA -0.151 62.144 62.300 -0.008 0.000 1.084 2050 V CB 1.701 33.518 31.823 -0.010 0.000 0.953 2050 V HN -0.054 nan 8.190 nan 0.000 0.483 2051 V N 7.435 127.345 119.914 -0.006 0.000 2.333 2051 V HA 0.427 4.548 4.120 0.002 0.000 0.274 2051 V C 0.038 176.129 176.094 -0.005 0.000 1.028 2051 V CA -0.212 62.085 62.300 -0.006 0.000 0.851 2051 V CB 1.065 32.885 31.823 -0.004 0.000 1.000 2051 V HN 0.613 nan 8.190 nan 0.000 0.456 2052 I N 3.948 124.514 120.570 -0.007 0.000 2.404 2052 I HA 0.391 4.562 4.170 0.002 0.000 0.293 2052 I C -0.241 175.873 176.117 -0.005 0.000 0.992 2052 I CA -0.358 60.939 61.300 -0.006 0.000 1.149 2052 I CB 1.771 39.766 38.000 -0.008 0.000 1.315 2052 I HN 0.479 nan 8.210 nan 0.000 0.446 2053 C N 7.500 126.798 119.300 -0.003 0.000 2.281 2053 C HA 0.324 4.785 4.460 0.002 0.000 0.336 2053 C C -1.621 173.369 174.990 -0.001 0.000 1.217 2053 C CA -1.215 57.802 59.018 -0.001 0.000 1.730 2053 C CB -0.588 27.152 27.740 0.000 0.000 2.338 2053 C HN 0.509 nan 8.230 nan 0.000 0.521 2054 P HA 0.101 nan 4.420 nan 0.000 0.271 2054 P C 0.252 177.554 177.300 0.003 0.000 1.218 2054 P CA 0.291 63.390 63.100 -0.002 0.000 0.780 2054 P CB 0.987 32.685 31.700 -0.004 0.000 0.901 2055 D N 0.352 120.756 120.400 0.006 0.000 2.224 2055 D HA 0.080 4.722 4.640 0.002 0.000 0.205 2055 D C 0.813 177.121 176.300 0.014 0.000 0.965 2055 D CA 1.225 55.232 54.000 0.012 0.000 0.852 2055 D CB 0.356 41.166 40.800 0.018 0.000 0.947 2055 D HN 0.528 nan 8.370 nan 0.000 0.494 2056 A N 0.089 122.916 122.820 0.012 0.000 2.586 2056 A HA 0.465 4.786 4.320 0.002 0.000 0.290 2056 A C -0.580 177.008 177.584 0.007 0.000 1.086 2056 A CA -0.559 51.486 52.037 0.014 0.000 0.665 2056 A CB 1.135 20.151 19.000 0.026 0.000 1.279 2056 A HN 0.022 nan 8.150 nan 0.000 0.423 2057 S N -0.129 115.576 115.700 0.007 0.000 2.601 2057 S HA 0.416 4.887 4.470 0.002 0.000 0.271 2057 S C 0.966 175.566 174.600 0.000 0.000 1.305 2057 S CA -0.038 58.163 58.200 0.002 0.000 1.022 2057 S CB 0.934 64.136 63.200 0.004 0.000 0.940 2057 S HN 1.645 nan 8.310 nan 0.000 0.525 2058 L N 1.405 122.624 121.223 -0.008 0.000 2.083 2058 L HA -0.042 4.299 4.340 0.002 0.000 0.209 2058 L C 2.542 179.411 176.870 -0.001 0.000 1.083 2058 L CA 2.170 57.001 54.840 -0.015 0.000 0.752 2058 L CB -1.142 40.904 42.059 -0.022 0.000 0.899 2058 L HN 1.041 nan 8.230 nan 0.000 0.433 2059 E N -0.711 119.490 120.200 0.002 0.000 2.070 2059 E HA -0.274 4.077 4.350 0.002 0.000 0.197 2059 E C 1.617 178.228 176.600 0.018 0.000 1.004 2059 E CA 1.861 58.266 56.400 0.007 0.000 0.805 2059 E CB -0.046 29.657 29.700 0.005 0.000 0.744 2059 E HN 0.592 nan 8.360 nan 0.000 0.451 2060 D N -0.256 120.156 120.400 0.021 0.000 2.123 2060 D HA -0.080 4.561 4.640 0.002 0.000 0.200 2060 D C 1.844 178.176 176.300 0.053 0.000 0.976 2060 D CA 1.143 55.161 54.000 0.030 0.000 0.831 2060 D CB -0.261 40.555 40.800 0.026 0.000 0.974 2060 D HN 0.280 nan 8.370 nan 0.000 0.469 2061 A N 1.482 124.337 122.820 0.057 0.000 1.933 2061 A HA -0.210 4.112 4.320 0.002 0.000 0.218 2061 A C 2.081 179.759 177.584 0.156 0.000 1.175 2061 A CA 1.592 53.695 52.037 0.108 0.000 0.628 2061 A CB -0.513 18.511 19.000 0.040 0.000 0.814 2061 A HN 0.132 nan 8.150 nan 0.000 0.444 2062 K N 0.207 120.656 120.400 0.081 0.000 2.089 2062 K HA -0.239 4.083 4.320 0.002 0.000 0.210 2062 K C 1.864 178.535 176.600 0.118 0.000 1.048 2062 K CA 1.997 58.337 56.287 0.088 0.000 0.926 2062 K CB -0.209 32.312 32.500 0.035 0.000 0.714 2062 K HN 0.518 nan 8.250 nan 0.000 0.448 2063 K N 0.599 121.049 120.400 0.082 0.000 2.211 2063 K HA -0.052 4.269 4.320 0.002 0.000 0.203 2063 K C 0.384 177.016 176.600 0.054 0.000 1.050 2063 K CA 0.551 56.872 56.287 0.056 0.000 0.945 2063 K CB 0.039 32.559 32.500 0.034 0.000 0.732 2063 K HN 0.135 nan 8.250 nan 0.000 0.451 2064 E N 2.098 122.348 120.200 0.084 0.000 2.214 2064 E HA -0.006 4.345 4.350 0.002 0.000 0.291 2064 E C 0.830 177.358 176.600 -0.120 0.000 1.137 2064 E CA 0.474 56.880 56.400 0.011 0.000 1.175 2064 E CB -1.042 28.696 29.700 0.063 0.000 1.071 2064 E HN 0.400 nan 8.360 nan 0.000 0.467 2065 G N 4.156 112.906 108.800 -0.085 0.000 2.586 2065 G HA2 -0.269 3.692 3.960 0.002 0.000 0.308 2065 G HA3 -0.269 3.692 3.960 0.002 0.000 0.308 2065 G C -2.143 172.672 174.900 -0.143 0.000 1.317 2065 G CA -0.424 44.605 45.100 -0.119 0.000 0.922 2065 G HN 0.398 nan 8.290 nan 0.000 0.551 2066 P HA 0.546 nan 4.420 nan 0.000 0.290 2066 P C -1.440 175.754 177.300 -0.176 0.000 1.275 2066 P CA -0.461 62.606 63.100 -0.056 0.000 0.841 2066 P CB 1.011 32.699 31.700 -0.021 0.000 1.042 2067 Y N 0.195 120.494 120.300 -0.001 0.000 2.377 2067 Y HA 0.172 4.723 4.550 0.002 0.000 0.339 2067 Y C 1.710 177.608 175.900 -0.003 0.000 1.011 2067 Y CA -0.186 57.913 58.100 -0.002 0.000 1.093 2067 Y CB 0.931 39.391 38.460 0.000 0.000 1.201 2067 Y HN 0.313 nan 8.280 nan 0.000 0.455 2068 D N 1.254 121.725 120.400 0.118 0.000 2.311 2068 D HA -0.073 4.568 4.640 0.002 0.000 0.212 2068 D C -0.188 176.154 176.300 0.069 0.000 0.972 2068 D CA 1.228 55.268 54.000 0.066 0.000 0.887 2068 D CB 0.514 41.335 40.800 0.035 0.000 0.915 2068 D HN 0.217 nan 8.370 nan 0.000 0.497 2069 V N 0.070 120.046 119.914 0.103 0.000 3.023 2069 V HA 0.201 4.322 4.120 0.002 0.000 0.294 2069 V C -1.667 174.454 176.094 0.046 0.000 1.324 2069 V CA -0.738 61.596 62.300 0.056 0.000 0.979 2069 V CB 2.523 34.353 31.823 0.011 0.000 1.093 2069 V HN -0.280 nan 8.190 nan 0.000 0.434 2070 V N 6.763 126.690 119.914 0.022 0.000 2.378 2070 V HA 0.511 4.632 4.120 0.002 0.000 0.288 2070 V C -0.211 175.893 176.094 0.017 0.000 1.016 2070 V CA -0.548 61.742 62.300 -0.018 0.000 0.840 2070 V CB 1.748 33.563 31.823 -0.013 0.000 0.994 2070 V HN 0.671 nan 8.190 nan 0.000 0.431 2071 V N 6.849 126.770 119.914 0.012 0.000 2.407 2071 V HA 0.433 4.554 4.120 0.002 0.000 0.278 2071 V C -0.055 176.079 176.094 0.066 0.000 1.037 2071 V CA -0.429 61.921 62.300 0.084 0.000 0.900 2071 V CB 1.478 33.356 31.823 0.092 0.000 0.983 2071 V HN 0.624 nan 8.190 nan 0.000 0.459 2072 L N 7.686 128.962 121.223 0.089 0.000 2.295 2072 L HA 0.445 4.786 4.340 0.002 0.000 0.281 2072 L C -2.447 174.418 176.870 -0.009 0.000 1.018 2072 L CA -1.597 53.261 54.840 0.030 0.000 0.841 2072 L CB 1.867 43.938 42.059 0.021 0.000 1.218 2072 L HN 0.428 nan 8.230 nan 0.000 0.424 2073 P HA 0.156 nan 4.420 nan 0.000 0.274 2073 P C 0.170 177.416 177.300 -0.090 0.000 1.256 2073 P CA -0.206 62.854 63.100 -0.067 0.000 0.795 2073 P CB 0.870 32.545 31.700 -0.041 0.000 1.038 2074 G N -0.815 107.915 108.800 -0.116 0.000 2.582 2074 G HA2 0.546 4.508 3.960 0.002 0.000 0.232 2074 G HA3 0.546 4.508 3.960 0.002 0.000 0.232 2074 G C -0.171 174.678 174.900 -0.085 0.000 1.458 2074 G CA -0.466 44.571 45.100 -0.106 0.000 1.062 2074 G HN 0.824 nan 8.290 nan 0.000 0.566 2075 G N -1.097 107.648 108.800 -0.092 0.000 3.338 2075 G HA2 -0.145 3.816 3.960 0.002 0.000 0.686 2075 G HA3 -0.145 3.816 3.960 0.002 0.000 0.686 2075 G C 0.459 175.316 174.900 -0.071 0.000 1.053 2075 G CA 0.250 45.301 45.100 -0.081 0.000 0.852 2075 G HN 0.597 nan 8.290 nan 0.000 0.545 2076 N N 0.712 119.368 118.700 -0.074 0.000 2.002 2076 N HA -0.169 4.572 4.740 0.002 0.000 0.199 2076 N C 2.641 178.126 175.510 -0.043 0.000 1.060 2076 N CA 1.973 54.989 53.050 -0.058 0.000 0.867 2076 N CB -0.331 38.123 38.487 -0.055 0.000 1.069 2076 N HN 0.544 nan 8.380 nan 0.000 0.430 2077 L N 0.966 122.167 121.223 -0.037 0.000 2.043 2077 L HA -0.115 4.226 4.340 0.002 0.000 0.212 2077 L C 2.532 179.387 176.870 -0.026 0.000 1.075 2077 L CA 1.918 56.741 54.840 -0.027 0.000 0.752 2077 L CB -1.258 40.787 42.059 -0.024 0.000 0.891 2077 L HN 0.280 nan 8.230 nan 0.000 0.432 2078 G N -1.031 107.750 108.800 -0.031 0.000 2.459 2078 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 2078 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 2078 G C 1.718 176.601 174.900 -0.028 0.000 1.183 2078 G CA 0.917 46.000 45.100 -0.028 0.000 0.776 2078 G HN 0.507 nan 8.290 nan 0.000 0.552 2079 A N -0.006 122.791 122.820 -0.037 0.000 1.930 2079 A HA -0.064 4.257 4.320 0.002 0.000 0.217 2079 A C 2.284 179.847 177.584 -0.035 0.000 1.175 2079 A CA 2.016 54.029 52.037 -0.040 0.000 0.627 2079 A CB -0.494 18.477 19.000 -0.049 0.000 0.815 2079 A HN 0.474 nan 8.150 nan 0.000 0.443 2080 Q N -0.024 119.758 119.800 -0.029 0.000 2.084 2080 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 2080 Q C 1.848 177.842 176.000 -0.010 0.000 0.978 2080 Q CA 1.992 57.782 55.803 -0.022 0.000 0.844 2080 Q CB -0.248 28.480 28.738 -0.017 0.000 0.898 2080 Q HN 0.847 nan 8.270 nan 0.000 0.426 2081 N N -0.286 118.411 118.700 -0.006 0.000 2.166 2081 N HA -0.124 4.617 4.740 0.002 0.000 0.186 2081 N C 1.797 177.320 175.510 0.022 0.000 1.019 2081 N CA 0.847 53.901 53.050 0.007 0.000 0.856 2081 N CB -0.001 38.487 38.487 0.002 0.000 0.993 2081 N HN 0.218 nan 8.380 nan 0.000 0.426 2082 L N 0.205 121.435 121.223 0.012 0.000 2.093 2082 L HA -0.074 4.268 4.340 0.002 0.000 0.208 2082 L C 1.838 178.737 176.870 0.048 0.000 1.085 2082 L CA 0.841 55.703 54.840 0.037 0.000 0.755 2082 L CB -0.219 41.846 42.059 0.010 0.000 0.904 2082 L HN 0.107 nan 8.230 nan 0.000 0.435 2083 S N -0.646 115.029 115.700 -0.042 0.000 2.607 2083 S HA -0.057 4.414 4.470 0.002 0.000 0.224 2083 S C 1.215 175.824 174.600 0.015 0.000 0.969 2083 S CA 0.659 58.769 58.200 -0.150 0.000 0.927 2083 S CB -0.118 63.007 63.200 -0.125 0.000 0.772 2083 S HN 0.477 nan 8.310 nan 0.000 0.533 2084 E N 0.337 120.590 120.200 0.088 0.000 2.601 2084 E HA 0.145 4.496 4.350 0.002 0.000 0.219 2084 E C 0.038 176.707 176.600 0.116 0.000 0.964 2084 E CA -0.131 56.330 56.400 0.101 0.000 1.050 2084 E CB 0.718 30.447 29.700 0.048 0.000 1.068 2084 E HN 0.171 nan 8.360 nan 0.000 0.496 2085 S N 0.603 116.392 115.700 0.147 0.000 2.465 2085 S HA 0.383 4.854 4.470 0.002 0.000 0.279 2085 S C 1.005 175.612 174.600 0.012 0.000 1.201 2085 S CA -0.113 58.132 58.200 0.076 0.000 1.053 2085 S CB 1.246 64.483 63.200 0.063 0.000 0.953 2085 S HN 0.254 nan 8.310 nan 0.000 0.488 2086 A N 4.988 127.791 122.820 -0.028 0.000 2.066 2086 A HA 0.234 4.555 4.320 0.002 0.000 0.218 2086 A C 2.232 179.746 177.584 -0.116 0.000 1.157 2086 A CA 1.348 53.330 52.037 -0.092 0.000 0.670 2086 A CB -0.933 18.036 19.000 -0.051 0.000 0.804 2086 A HN 1.150 nan 8.150 nan 0.000 0.453 2087 A N -0.465 122.313 122.820 -0.069 0.000 1.930 2087 A HA 0.064 4.385 4.320 0.002 0.000 0.217 2087 A C 2.168 179.707 177.584 -0.075 0.000 1.175 2087 A CA 1.622 53.625 52.037 -0.057 0.000 0.627 2087 A CB -0.701 18.282 19.000 -0.028 0.000 0.815 2087 A HN 0.326 nan 8.150 nan 0.000 0.443 2088 V N 0.444 120.316 119.914 -0.070 0.000 2.307 2088 V HA -0.252 3.869 4.120 0.002 0.000 0.245 2088 V C 2.513 178.501 176.094 -0.178 0.000 1.045 2088 V CA 2.262 64.539 62.300 -0.039 0.000 1.024 2088 V CB -0.693 31.203 31.823 0.122 0.000 0.651 2088 V HN 0.693 nan 8.190 nan 0.000 0.449 2089 K N 0.321 120.365 120.400 -0.594 0.000 2.044 2089 K HA -0.307 4.014 4.320 0.002 0.000 0.210 2089 K C 2.263 178.689 176.600 -0.290 0.000 1.049 2089 K CA 2.351 58.142 56.287 -0.827 0.000 0.927 2089 K CB -0.269 31.671 32.500 -0.933 0.000 0.713 2089 K HN 0.607 nan 8.250 nan 0.000 0.443 2090 E N 0.726 120.803 120.200 -0.204 0.000 2.038 2090 E HA -0.223 4.128 4.350 0.002 0.000 0.195 2090 E C 2.116 178.676 176.600 -0.065 0.000 1.000 2090 E CA 1.758 58.094 56.400 -0.107 0.000 0.803 2090 E CB -0.206 29.447 29.700 -0.078 0.000 0.750 2090 E HN 0.438 nan 8.360 nan 0.000 0.448 2091 I N 1.084 121.621 120.570 -0.054 0.000 2.208 2091 I HA -0.318 3.853 4.170 0.002 0.000 0.245 2091 I C 2.569 178.683 176.117 -0.004 0.000 1.097 2091 I CA 1.009 62.298 61.300 -0.019 0.000 1.363 2091 I CB -0.295 37.692 38.000 -0.022 0.000 1.051 2091 I HN 0.235 nan 8.210 nan 0.000 0.413 2092 L N 0.059 121.278 121.223 -0.007 0.000 2.072 2092 L HA -0.160 4.181 4.340 0.002 0.000 0.205 2092 L C 2.695 179.573 176.870 0.012 0.000 1.079 2092 L CA 1.034 55.889 54.840 0.025 0.000 0.752 2092 L CB -0.645 41.461 42.059 0.078 0.000 0.906 2092 L HN 0.167 nan 8.230 nan 0.000 0.436 2093 K N 0.749 121.138 120.400 -0.018 0.000 1.991 2093 K HA -0.189 4.132 4.320 0.002 0.000 0.212 2093 K C 1.922 178.515 176.600 -0.012 0.000 1.049 2093 K CA 1.625 57.896 56.287 -0.026 0.000 0.932 2093 K CB -0.434 32.036 32.500 -0.050 0.000 0.717 2093 K HN 0.428 nan 8.250 nan 0.000 0.441 2094 E N 0.827 121.022 120.200 -0.009 0.000 2.049 2094 E HA -0.276 4.075 4.350 0.002 0.000 0.198 2094 E C 2.217 178.827 176.600 0.015 0.000 1.007 2094 E CA 1.447 57.849 56.400 0.002 0.000 0.809 2094 E CB -0.191 29.514 29.700 0.008 0.000 0.749 2094 E HN 0.216 nan 8.360 nan 0.000 0.450 2095 Q N 1.279 121.094 119.800 0.026 0.000 2.096 2095 Q HA -0.283 4.058 4.340 0.002 0.000 0.208 2095 Q C 1.937 177.956 176.000 0.031 0.000 0.993 2095 Q CA 2.296 58.122 55.803 0.038 0.000 0.862 2095 Q CB -0.158 28.607 28.738 0.044 0.000 0.915 2095 Q HN 0.357 nan 8.270 nan 0.000 0.416 2096 E N -0.498 119.718 120.200 0.026 0.000 2.007 2096 E HA -0.210 4.141 4.350 0.002 0.000 0.194 2096 E C 1.784 178.395 176.600 0.018 0.000 0.999 2096 E CA 1.460 57.875 56.400 0.026 0.000 0.811 2096 E CB -0.283 29.431 29.700 0.023 0.000 0.762 2096 E HN 0.578 nan 8.360 nan 0.000 0.450 2097 N N 0.199 118.904 118.700 0.009 0.000 2.091 2097 N HA -0.232 4.509 4.740 0.002 0.000 0.193 2097 N C 1.641 177.157 175.510 0.009 0.000 1.021 2097 N CA 1.464 54.517 53.050 0.005 0.000 0.862 2097 N CB -0.316 38.170 38.487 -0.002 0.000 1.018 2097 N HN 0.247 nan 8.380 nan 0.000 0.429 2098 R N 1.238 121.746 120.500 0.012 0.000 2.325 2098 R HA 0.121 4.462 4.340 0.002 0.000 0.214 2098 R C -0.303 176.006 176.300 0.016 0.000 0.961 2098 R CA 0.191 56.299 56.100 0.013 0.000 1.086 2098 R CB 0.124 30.433 30.300 0.015 0.000 1.037 2098 R HN -0.120 nan 8.270 nan 0.000 0.493 2099 K N -0.051 120.360 120.400 0.018 0.000 3.244 2099 K HA -0.120 4.201 4.320 0.002 0.000 0.270 2099 K C -0.224 176.390 176.600 0.024 0.000 1.016 2099 K CA 1.180 57.480 56.287 0.021 0.000 0.754 2099 K CB -2.034 30.476 32.500 0.016 0.000 1.326 2099 K HN 0.646 nan 8.250 nan 0.000 0.465 2100 G N 0.526 109.344 108.800 0.030 0.000 2.415 2100 G HA2 0.538 4.499 3.960 0.002 0.000 0.327 2100 G HA3 0.538 4.499 3.960 0.002 0.000 0.327 2100 G C -0.260 174.663 174.900 0.038 0.000 1.182 2100 G CA -0.916 44.206 45.100 0.036 0.000 0.924 2100 G HN 0.200 nan 8.290 nan 0.000 0.470 2101 L N 2.091 123.334 121.223 0.033 0.000 2.525 2101 L HA 0.355 4.696 4.340 0.002 0.000 0.278 2101 L C -0.158 176.734 176.870 0.037 0.000 1.218 2101 L CA 0.450 55.307 54.840 0.029 0.000 0.878 2101 L CB 0.150 42.217 42.059 0.013 0.000 1.127 2101 L HN 0.373 nan 8.230 nan 0.000 0.492 2102 I N 5.143 125.740 120.570 0.044 0.000 2.466 2102 I HA 0.560 4.731 4.170 0.002 0.000 0.289 2102 I C -0.458 175.705 176.117 0.077 0.000 1.026 2102 I CA -0.635 60.700 61.300 0.057 0.000 1.078 2102 I CB 1.712 39.750 38.000 0.064 0.000 1.249 2102 I HN 0.768 nan 8.210 nan 0.000 0.429 2103 A N 5.220 128.103 122.820 0.105 0.000 2.318 2103 A HA 0.931 5.252 4.320 0.002 0.000 0.317 2103 A C -0.680 177.089 177.584 0.307 0.000 1.159 2103 A CA -0.454 51.716 52.037 0.222 0.000 0.799 2103 A CB 1.355 20.424 19.000 0.116 0.000 1.194 2103 A HN 0.793 nan 8.150 nan 0.000 0.479 2104 A N 2.394 125.362 122.820 0.247 0.000 2.414 2104 A HA 0.816 5.138 4.320 0.002 0.000 0.306 2104 A C -0.886 176.575 177.584 -0.205 0.000 1.054 2104 A CA -0.421 51.637 52.037 0.036 0.000 0.724 2104 A CB 1.008 20.007 19.000 -0.003 0.000 1.267 2104 A HN 1.311 nan 8.150 nan 0.000 0.418 2105 I N 1.639 121.973 120.570 -0.393 0.000 2.647 2105 I HA 0.506 4.677 4.170 0.002 0.000 0.295 2105 I C 0.697 176.646 176.117 -0.280 0.000 1.078 2105 I CA -0.089 60.882 61.300 -0.549 0.000 1.048 2105 I CB 1.592 38.923 38.000 -1.114 0.000 1.239 2105 I HN 1.308 nan 8.210 nan 0.000 0.421 2106 C N 4.205 123.394 119.300 -0.185 0.000 5.884 2106 C HA -0.338 4.123 4.460 0.002 0.000 0.328 2106 C C 2.092 177.068 174.990 -0.023 0.000 2.433 2106 C CA 1.399 60.382 59.018 -0.058 0.000 2.197 2106 C CB -1.713 25.974 27.740 -0.088 0.000 3.236 2106 C HN 1.044 nan 8.230 nan 0.000 0.261 2107 A N 0.329 123.113 122.820 -0.061 0.000 2.140 2107 A HA 0.468 4.789 4.320 0.002 0.000 0.209 2107 A C 2.172 179.722 177.584 -0.057 0.000 1.181 2107 A CA 1.817 53.827 52.037 -0.046 0.000 0.824 2107 A CB -0.964 17.998 19.000 -0.064 0.000 0.879 2107 A HN 1.987 nan 8.150 nan 0.000 0.480 2108 G N 1.386 110.139 108.800 -0.079 0.000 2.503 2108 G HA2 -0.225 3.736 3.960 0.002 0.000 0.221 2108 G HA3 -0.225 3.736 3.960 0.002 0.000 0.221 2108 G C -0.317 174.544 174.900 -0.064 0.000 1.131 2108 G CA 1.457 46.514 45.100 -0.072 0.000 0.756 2108 G HN 0.481 nan 8.290 nan 0.000 0.572 2109 P HA -0.094 nan 4.420 nan 0.000 0.221 2109 P C 2.158 179.411 177.300 -0.079 0.000 1.145 2109 P CA 1.913 64.961 63.100 -0.086 0.000 0.795 2109 P CB -0.321 31.312 31.700 -0.112 0.000 0.775 2110 T N -3.776 110.747 114.554 -0.052 0.000 3.051 2110 T HA 0.001 4.352 4.350 0.002 0.000 0.269 2110 T C 1.743 176.412 174.700 -0.052 0.000 1.127 2110 T CA 0.954 63.038 62.100 -0.026 0.000 1.107 2110 T CB -0.843 68.016 68.868 -0.015 0.000 0.898 2110 T HN 0.009 nan 8.240 nan 0.000 0.517 2111 A N 1.048 123.814 122.820 -0.090 0.000 2.067 2111 A HA 0.360 4.681 4.320 0.002 0.000 0.217 2111 A C 2.273 179.750 177.584 -0.180 0.000 1.156 2111 A CA 0.469 52.388 52.037 -0.197 0.000 0.683 2111 A CB -0.575 18.349 19.000 -0.127 0.000 0.808 2111 A HN 0.555 nan 8.150 nan 0.000 0.455 2112 L N -1.055 120.153 121.223 -0.024 0.000 2.095 2112 L HA -0.083 4.258 4.340 0.002 0.000 0.204 2112 L C 2.486 179.501 176.870 0.240 0.000 1.080 2112 L CA 0.849 55.746 54.840 0.096 0.000 0.759 2112 L CB -0.511 41.596 42.059 0.079 0.000 0.914 2112 L HN 0.473 nan 8.230 nan 0.000 0.439 2113 L N 0.656 122.040 121.223 0.268 0.000 1.994 2113 L HA -0.119 4.222 4.340 0.002 0.000 0.208 2113 L C 2.661 179.697 176.870 0.276 0.000 1.071 2113 L CA 2.094 57.219 54.840 0.476 0.000 0.745 2113 L CB -0.827 41.456 42.059 0.373 0.000 0.892 2113 L HN 0.121 nan 8.230 nan 0.000 0.431 2114 A N -1.189 121.669 122.820 0.064 0.000 1.948 2114 A HA -0.266 4.055 4.320 0.002 0.000 0.220 2114 A C 1.920 179.524 177.584 0.033 0.000 1.177 2114 A CA 2.089 54.112 52.037 -0.022 0.000 0.636 2114 A CB -1.180 17.700 19.000 -0.199 0.000 0.815 2114 A HN 0.804 nan 8.150 nan 0.000 0.449 2115 H N -0.846 118.249 119.070 0.042 0.000 2.517 2115 H HA 0.242 4.799 4.556 0.002 0.000 0.282 2115 H C -0.587 174.667 175.328 -0.124 0.000 1.023 2115 H CA -0.175 55.858 56.048 -0.026 0.000 1.169 2115 H CB 0.058 29.812 29.762 -0.014 0.000 1.454 2115 H HN 0.572 nan 8.280 nan 0.000 0.556 2116 E N 1.359 121.502 120.200 -0.095 0.000 2.222 2116 E HA -0.186 4.165 4.350 0.002 0.000 0.189 2116 E C -0.695 175.557 176.600 -0.580 0.000 1.415 2116 E CA 0.034 56.008 56.400 -0.709 0.000 0.689 2116 E CB -0.852 28.381 29.700 -0.779 0.000 1.107 2116 E HN 0.435 nan 8.360 nan 0.000 0.350 2117 I N 0.139 120.618 120.570 -0.152 0.000 2.493 2117 I HA 0.269 4.440 4.170 0.002 0.000 0.298 2117 I C 1.620 177.867 176.117 0.217 0.000 0.998 2117 I CA 0.523 61.829 61.300 0.010 0.000 1.137 2117 I CB 1.184 39.247 38.000 0.105 0.000 1.310 2117 I HN 0.423 nan 8.210 nan 0.000 0.445 2118 G N 5.323 114.221 108.800 0.163 0.000 2.321 2118 G HA2 -0.300 3.661 3.960 0.002 0.000 0.287 2118 G HA3 -0.300 3.661 3.960 0.002 0.000 0.287 2118 G C 0.306 175.447 174.900 0.403 0.000 1.018 2118 G CA -0.065 45.197 45.100 0.271 0.000 0.855 2118 G HN 0.554 nan 8.290 nan 0.000 0.507 2119 F N -0.265 119.672 119.950 -0.022 0.000 2.608 2119 F HA 0.293 4.821 4.527 0.001 0.000 0.380 2119 F C 1.795 177.528 175.800 -0.111 0.000 1.083 2119 F CA 1.075 58.921 58.000 -0.257 0.000 1.266 2119 F CB 0.814 39.668 39.000 -0.243 0.000 1.076 2119 F HN 0.517 nan 8.300 nan 0.000 0.574 2120 G N 1.969 110.760 108.800 -0.014 0.000 2.284 2120 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 2120 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 2120 G C 0.180 175.153 174.900 0.121 0.000 1.009 2120 G CA -0.119 45.010 45.100 0.048 0.000 0.625 2120 G HN 0.605 nan 8.290 nan 0.000 0.501 2121 S N 0.826 116.659 115.700 0.222 0.000 2.576 2121 S HA 0.390 4.861 4.470 0.002 0.000 0.272 2121 S C 0.407 175.147 174.600 0.235 0.000 1.352 2121 S CA 0.318 58.659 58.200 0.235 0.000 1.021 2121 S CB 1.353 64.720 63.200 0.278 0.000 0.887 2121 S HN 0.568 nan 8.310 nan 0.000 0.542 2122 K N 1.933 122.411 120.400 0.130 0.000 2.248 2122 K HA 0.465 4.786 4.320 0.002 0.000 0.281 2122 K C -0.552 176.059 176.600 0.018 0.000 1.054 2122 K CA -0.469 55.863 56.287 0.074 0.000 0.903 2122 K CB 0.300 32.820 32.500 0.034 0.000 1.077 2122 K HN 0.485 nan 8.250 nan 0.000 0.474 2123 V N -0.296 119.590 119.914 -0.047 0.000 3.160 2123 V HA 0.684 4.805 4.120 0.002 0.000 0.310 2123 V C -0.678 175.198 176.094 -0.364 0.000 1.181 2123 V CA -0.764 61.439 62.300 -0.163 0.000 1.047 2123 V CB 1.733 33.414 31.823 -0.237 0.000 1.068 2123 V HN 0.751 nan 8.190 nan 0.000 0.441 2124 T N 0.730 115.070 114.554 -0.357 0.000 2.901 2124 T HA 0.912 5.263 4.350 0.002 0.000 0.293 2124 T C -0.406 174.156 174.700 -0.230 0.000 1.084 2124 T CA 0.504 62.285 62.100 -0.533 0.000 1.008 2124 T CB 1.826 70.477 68.868 -0.363 0.000 1.170 2124 T HN 1.779 nan 8.240 nan 0.000 0.509 2125 T N -0.451 114.059 114.554 -0.073 0.000 2.671 2125 T HA 0.465 4.816 4.350 0.002 0.000 0.300 2125 T C -0.779 173.987 174.700 0.110 0.000 1.238 2125 T CA -0.753 61.385 62.100 0.063 0.000 1.020 2125 T CB 0.578 69.542 68.868 0.160 0.000 1.503 2125 T HN 0.792 nan 8.240 nan 0.000 0.497 2126 H N 1.240 120.326 119.070 0.027 0.000 2.815 2126 H HA 0.325 4.882 4.556 0.002 0.000 0.350 2126 H C -1.823 173.543 175.328 0.063 0.000 1.080 2126 H CA -0.906 55.155 56.048 0.022 0.000 1.433 2126 H CB 1.057 30.813 29.762 -0.011 0.000 1.432 2126 H HN 0.276 nan 8.280 nan 0.000 0.592 2127 P HA -0.211 nan 4.420 nan 0.000 0.217 2127 P C 1.065 178.369 177.300 0.006 0.000 1.148 2127 P CA 1.475 64.490 63.100 -0.141 0.000 0.834 2127 P CB 0.155 31.709 31.700 -0.243 0.000 0.783 2128 L N -2.331 119.030 121.223 0.229 0.000 2.478 2128 L HA 0.059 4.400 4.340 0.002 0.000 0.223 2128 L C 1.895 178.828 176.870 0.105 0.000 1.140 2128 L CA 0.653 55.607 54.840 0.189 0.000 0.842 2128 L CB -0.541 41.662 42.059 0.239 0.000 0.953 2128 L HN -0.050 nan 8.230 nan 0.000 0.452 2129 A N -0.712 122.180 122.820 0.122 0.000 2.387 2129 A HA 0.027 4.349 4.320 0.002 0.000 0.234 2129 A C 2.109 179.710 177.584 0.029 0.000 1.253 2129 A CA -0.108 51.967 52.037 0.064 0.000 0.894 2129 A CB -0.010 19.035 19.000 0.076 0.000 0.963 2129 A HN 0.195 nan 8.150 nan 0.000 0.508 2130 K N 0.754 121.133 120.400 -0.035 0.000 1.965 2130 K HA -0.200 4.121 4.320 0.002 0.000 0.214 2130 K C 1.079 177.568 176.600 -0.186 0.000 1.046 2130 K CA 1.871 58.022 56.287 -0.226 0.000 0.944 2130 K CB -0.280 31.910 32.500 -0.517 0.000 0.726 2130 K HN 0.349 nan 8.250 nan 0.000 0.441 2131 D N 1.282 121.593 120.400 -0.150 0.000 2.154 2131 D HA -0.207 4.435 4.640 0.002 0.000 0.190 2131 D C 1.023 177.292 176.300 -0.051 0.000 1.003 2131 D CA 1.172 55.111 54.000 -0.101 0.000 0.849 2131 D CB -0.276 40.482 40.800 -0.071 0.000 0.942 2131 D HN 0.282 nan 8.370 nan 0.000 0.446 2136 G N 1.789 110.460 108.800 -0.214 0.000 2.218 2136 G HA2 0.054 4.015 3.960 0.002 0.000 0.216 2136 G HA3 0.054 4.015 3.960 0.002 0.000 0.216 2136 G C 0.826 175.287 174.900 -0.731 0.000 0.994 2136 G CA 0.515 45.332 45.100 -0.472 0.000 0.637 2136 G HN 1.812 nan 8.290 nan 0.000 0.505 2137 G N 0.063 108.592 108.800 -0.453 0.000 2.338 2137 G HA2 -0.266 3.695 3.960 0.002 0.000 0.296 2137 G HA3 -0.266 3.695 3.960 0.002 0.000 0.296 2137 G C 0.475 175.092 174.900 -0.473 0.000 1.040 2137 G CA 1.055 45.952 45.100 -0.339 0.000 1.004 2137 G HN 1.054 nan 8.290 nan 0.000 0.509 2138 H N -1.659 117.140 119.070 -0.451 0.000 2.533 2138 H HA 0.311 4.868 4.556 0.001 0.000 0.271 2138 H C 0.439 175.155 175.328 -1.020 0.000 1.000 2138 H CA 0.774 56.236 56.048 -0.976 0.000 1.149 2138 H CB 0.258 28.819 29.762 -2.000 0.000 1.375 2138 H HN 0.662 nan 8.280 nan 0.000 0.582 2139 Y N -1.166 119.086 120.300 -0.079 0.000 2.705 2139 Y HA 0.288 4.840 4.550 0.003 0.000 0.332 2139 Y C 0.113 176.026 175.900 0.022 0.000 1.221 2139 Y CA -1.044 57.062 58.100 0.009 0.000 1.059 2139 Y CB 1.201 39.693 38.460 0.054 0.000 1.298 2139 Y HN -0.310 nan 8.280 nan 0.000 0.459 2140 T N 1.244 115.932 114.554 0.223 0.000 2.770 2140 T HA 0.273 4.624 4.350 0.002 0.000 0.283 2140 T C -1.246 173.547 174.700 0.155 0.000 0.988 2140 T CA -0.465 61.723 62.100 0.146 0.000 0.957 2140 T CB 0.009 68.931 68.868 0.090 0.000 0.930 2140 T HN 0.375 nan 8.240 nan 0.000 0.443 2141 Y N 2.525 122.852 120.300 0.044 0.000 2.397 2141 Y HA 0.420 4.971 4.550 0.001 0.000 0.335 2141 Y C 0.704 176.611 175.900 0.012 0.000 1.213 2141 Y CA 0.337 58.450 58.100 0.021 0.000 1.391 2141 Y CB 0.808 39.272 38.460 0.006 0.000 1.293 2141 Y HN 0.557 nan 8.280 nan 0.000 0.557 2142 S N 2.894 118.247 115.700 -0.577 0.000 2.542 2142 S HA 0.288 4.759 4.470 0.002 0.000 0.293 2142 S C 0.199 174.593 174.600 -0.344 0.000 1.089 2142 S CA -0.674 57.340 58.200 -0.310 0.000 0.961 2142 S CB 1.586 64.647 63.200 -0.231 0.000 1.062 2142 S HN 0.775 nan 8.310 nan 0.000 0.483 2143 E N 2.668 122.807 120.200 -0.102 0.000 2.400 2143 E HA 0.213 4.564 4.350 0.002 0.000 0.195 2143 E C -0.074 176.494 176.600 -0.053 0.000 1.012 2143 E CA 0.248 56.629 56.400 -0.030 0.000 0.875 2143 E CB 0.055 29.770 29.700 0.024 0.000 0.859 2143 E HN 0.755 nan 8.360 nan 0.000 0.498 2144 N N 0.418 119.077 118.700 -0.068 0.000 2.412 2144 N HA -0.009 4.732 4.740 0.002 0.000 0.254 2144 N C 0.696 176.178 175.510 -0.047 0.000 1.232 2144 N CA -0.054 52.969 53.050 -0.045 0.000 0.880 2144 N CB 0.614 39.078 38.487 -0.038 0.000 1.076 2144 N HN 0.066 nan 8.380 nan 0.000 0.458 2145 R N 0.914 121.404 120.500 -0.017 0.000 2.105 2145 R HA -0.052 4.289 4.340 0.002 0.000 0.239 2145 R C -0.081 176.228 176.300 0.015 0.000 1.135 2145 R CA 0.823 56.922 56.100 -0.002 0.000 0.967 2145 R CB 0.063 30.375 30.300 0.020 0.000 0.861 2145 R HN 0.301 nan 8.270 nan 0.000 0.442 2146 V N 0.952 120.881 119.914 0.025 0.000 2.525 2146 V HA 0.199 4.320 4.120 0.002 0.000 0.299 2146 V C -1.160 174.948 176.094 0.023 0.000 1.034 2146 V CA -0.839 61.495 62.300 0.058 0.000 0.863 2146 V CB 1.864 33.741 31.823 0.089 0.000 0.999 2146 V HN 0.026 nan 8.190 nan 0.000 0.423 2147 E N 3.955 124.164 120.200 0.015 0.000 2.191 2147 E HA 0.501 4.852 4.350 0.002 0.000 0.263 2147 E C -0.846 175.763 176.600 0.015 0.000 0.881 2147 E CA -0.524 55.870 56.400 -0.009 0.000 0.757 2147 E CB 1.592 31.256 29.700 -0.061 0.000 1.147 2147 E HN 0.572 nan 8.360 nan 0.000 0.414 2148 K N 3.737 124.146 120.400 0.015 0.000 2.394 2148 K HA 0.308 4.629 4.320 0.002 0.000 0.260 2148 K C -1.427 175.186 176.600 0.021 0.000 0.967 2148 K CA -0.671 55.629 56.287 0.022 0.000 0.855 2148 K CB 0.947 33.457 32.500 0.016 0.000 1.101 2148 K HN 0.404 nan 8.250 nan 0.000 0.433 2149 D N 3.958 124.377 120.400 0.031 0.000 2.438 2149 D HA 0.336 4.977 4.640 0.002 0.000 0.257 2149 D C 0.602 176.929 176.300 0.044 0.000 1.148 2149 D CA 0.751 54.774 54.000 0.039 0.000 0.902 2149 D CB 0.763 41.594 40.800 0.052 0.000 1.062 2149 D HN 0.847 nan 8.370 nan 0.000 0.518 2150 G N 2.995 111.815 108.800 0.034 0.000 2.557 2150 G HA2 -0.293 3.668 3.960 0.002 0.000 0.292 2150 G HA3 -0.293 3.668 3.960 0.002 0.000 0.292 2150 G C 0.636 175.555 174.900 0.032 0.000 1.162 2150 G CA 0.305 45.424 45.100 0.033 0.000 0.964 2150 G HN 0.513 nan 8.290 nan 0.000 0.541 2151 L N 0.987 122.233 121.223 0.038 0.000 2.741 2151 L HA 0.409 4.750 4.340 0.002 0.000 0.237 2151 L C 0.070 176.969 176.870 0.048 0.000 1.178 2151 L CA -0.227 54.635 54.840 0.037 0.000 0.973 2151 L CB 0.174 42.255 42.059 0.035 0.000 1.255 2151 L HN 0.235 nan 8.230 nan 0.000 0.498 2152 I N 1.734 122.337 120.570 0.056 0.000 2.405 2152 I HA 0.274 4.445 4.170 0.002 0.000 0.280 2152 I C -0.459 175.692 176.117 0.058 0.000 1.027 2152 I CA -0.195 61.145 61.300 0.067 0.000 1.161 2152 I CB 1.814 39.867 38.000 0.089 0.000 1.300 2152 I HN 0.037 nan 8.210 nan 0.000 0.463 2153 L N 7.803 129.068 121.223 0.070 0.000 2.313 2153 L HA 0.627 4.968 4.340 0.002 0.000 0.283 2153 L C 0.021 176.987 176.870 0.160 0.000 1.013 2153 L CA -0.047 54.848 54.840 0.092 0.000 0.816 2153 L CB 1.544 43.641 42.059 0.064 0.000 1.236 2153 L HN 0.717 nan 8.230 nan 0.000 0.419 2154 T N 0.431 115.057 114.554 0.120 0.000 2.901 2154 T HA 0.698 5.049 4.350 0.002 0.000 0.293 2154 T C -0.591 174.150 174.700 0.068 0.000 1.084 2154 T CA -0.728 61.417 62.100 0.075 0.000 1.008 2154 T CB 1.969 70.811 68.868 -0.044 0.000 1.170 2154 T HN 0.492 nan 8.240 nan 0.000 0.509 2155 S N -1.333 114.328 115.700 -0.066 0.000 2.638 2155 S HA 0.487 4.958 4.470 0.002 0.000 0.274 2155 S C 0.625 175.150 174.600 -0.124 0.000 1.157 2155 S CA -0.903 57.249 58.200 -0.079 0.000 0.826 2155 S CB 1.746 64.880 63.200 -0.109 0.000 1.139 2155 S HN 0.704 nan 8.310 nan 0.000 0.474 2156 R N 0.806 121.263 120.500 -0.073 0.000 2.066 2156 R HA 0.279 4.621 4.340 0.002 0.000 0.224 2156 R C 1.145 177.456 176.300 0.018 0.000 1.122 2156 R CA 0.994 57.070 56.100 -0.041 0.000 0.974 2156 R CB -0.582 29.691 30.300 -0.046 0.000 0.871 2156 R HN 0.710 nan 8.270 nan 0.000 0.435 2157 G N -1.042 107.759 108.800 0.001 0.000 2.490 2157 G HA2 0.205 4.166 3.960 0.002 0.000 0.308 2157 G HA3 0.205 4.166 3.960 0.002 0.000 0.308 2157 G C -2.498 172.401 174.900 -0.001 0.000 1.286 2157 G CA -0.786 44.343 45.100 0.048 0.000 0.825 2157 G HN -0.254 nan 8.290 nan 0.000 0.479 2158 P HA -0.069 nan 4.420 nan 0.000 0.216 2158 P C 1.966 179.287 177.300 0.036 0.000 1.157 2158 P CA 2.266 65.366 63.100 -0.001 0.000 0.880 2158 P CB 0.036 31.741 31.700 0.008 0.000 0.791 2159 G N -1.583 107.254 108.800 0.062 0.000 2.625 2159 G HA2 -0.149 3.812 3.960 0.002 0.000 0.214 2159 G HA3 -0.149 3.812 3.960 0.002 0.000 0.214 2159 G C 1.028 175.991 174.900 0.105 0.000 1.132 2159 G CA 1.346 46.499 45.100 0.089 0.000 0.782 2159 G HN 0.410 nan 8.290 nan 0.000 0.538 2160 T N -3.604 110.998 114.554 0.080 0.000 3.084 2160 T HA 0.267 4.618 4.350 0.002 0.000 0.270 2160 T C 2.054 176.836 174.700 0.136 0.000 1.008 2160 T CA 0.626 62.787 62.100 0.101 0.000 0.900 2160 T CB 0.471 69.375 68.868 0.059 0.000 1.084 2160 T HN -0.002 nan 8.240 nan 0.000 0.538 2161 S N 1.325 117.079 115.700 0.090 0.000 2.370 2161 S HA 0.009 4.481 4.470 0.002 0.000 0.226 2161 S C 1.257 175.919 174.600 0.103 0.000 1.033 2161 S CA 1.214 59.451 58.200 0.063 0.000 1.011 2161 S CB -0.538 62.609 63.200 -0.089 0.000 0.852 2161 S HN 0.561 nan 8.310 nan 0.000 0.457 2162 F N 1.690 121.704 119.950 0.108 0.000 2.113 2162 F HA -0.084 4.445 4.527 0.002 0.000 0.297 2162 F C 2.501 178.349 175.800 0.080 0.000 1.103 2162 F CA 1.185 59.233 58.000 0.080 0.000 1.248 2162 F CB -0.368 38.661 39.000 0.049 0.000 0.999 2162 F HN 0.213 nan 8.300 nan 0.000 0.475 2163 E N -0.371 120.001 120.200 0.285 0.000 2.077 2163 E HA -0.244 4.107 4.350 0.002 0.000 0.193 2163 E C 1.965 178.670 176.600 0.176 0.000 0.989 2163 E CA 1.467 57.977 56.400 0.183 0.000 0.800 2163 E CB -0.435 29.354 29.700 0.147 0.000 0.746 2163 E HN 0.392 nan 8.360 nan 0.000 0.452 2164 F N 1.725 121.701 119.950 0.042 0.000 2.069 2164 F HA -0.220 4.308 4.527 0.002 0.000 0.298 2164 F C 2.222 178.028 175.800 0.010 0.000 1.113 2164 F CA 1.620 59.627 58.000 0.012 0.000 1.214 2164 F CB -0.603 38.392 39.000 -0.007 0.000 0.978 2164 F HN -0.035 nan 8.300 nan 0.000 0.474 2165 A N 0.856 123.661 122.820 -0.025 0.000 1.883 2165 A HA -0.176 4.145 4.320 0.002 0.000 0.217 2165 A C 2.348 179.860 177.584 -0.119 0.000 1.186 2165 A CA 2.025 53.970 52.037 -0.154 0.000 0.624 2165 A CB -1.359 17.625 19.000 -0.027 0.000 0.822 2165 A HN 0.528 nan 8.150 nan 0.000 0.444 2166 L N -0.949 120.270 121.223 -0.007 0.000 2.131 2166 L HA -0.181 4.161 4.340 0.002 0.000 0.210 2166 L C 3.030 179.876 176.870 -0.040 0.000 1.092 2166 L CA 0.865 55.707 54.840 0.003 0.000 0.759 2166 L CB -0.466 41.627 42.059 0.056 0.000 0.903 2166 L HN 0.469 nan 8.230 nan 0.000 0.435 2167 A N 0.256 123.036 122.820 -0.067 0.000 1.898 2167 A HA -0.137 4.184 4.320 0.002 0.000 0.216 2167 A C 2.201 179.708 177.584 -0.128 0.000 1.181 2167 A CA 1.203 53.194 52.037 -0.076 0.000 0.620 2167 A CB -0.500 18.467 19.000 -0.055 0.000 0.819 2167 A HN 0.321 nan 8.150 nan 0.000 0.442 2168 I N -0.407 120.021 120.570 -0.237 0.000 2.179 2168 I HA -0.225 3.946 4.170 0.002 0.000 0.242 2168 I C 2.366 178.407 176.117 -0.127 0.000 1.088 2168 I CA 1.177 62.337 61.300 -0.233 0.000 1.357 2168 I CB -0.373 37.413 38.000 -0.357 0.000 1.051 2168 I HN 0.152 nan 8.210 nan 0.000 0.409 2169 V N 0.885 120.736 119.914 -0.105 0.000 2.255 2169 V HA -0.330 3.791 4.120 0.002 0.000 0.247 2169 V C 2.524 178.594 176.094 -0.040 0.000 1.051 2169 V CA 2.332 64.598 62.300 -0.056 0.000 1.018 2169 V CB -0.719 31.083 31.823 -0.035 0.000 0.641 2169 V HN 0.526 nan 8.190 nan 0.000 0.445 2170 E N 0.403 120.580 120.200 -0.038 0.000 2.085 2170 E HA -0.260 4.091 4.350 0.002 0.000 0.194 2170 E C 2.150 178.735 176.600 -0.025 0.000 0.994 2170 E CA 1.560 57.945 56.400 -0.025 0.000 0.801 2170 E CB -0.263 29.426 29.700 -0.020 0.000 0.743 2170 E HN 0.566 nan 8.360 nan 0.000 0.453 2171 A N 0.128 122.926 122.820 -0.036 0.000 1.969 2171 A HA -0.108 4.213 4.320 0.002 0.000 0.218 2171 A C 1.938 179.508 177.584 -0.023 0.000 1.169 2171 A CA 1.020 53.039 52.037 -0.029 0.000 0.635 2171 A CB -0.175 18.802 19.000 -0.039 0.000 0.810 2171 A HN 0.276 nan 8.150 nan 0.000 0.445 2172 L N -0.719 120.488 121.223 -0.027 0.000 2.269 2172 L HA 0.132 4.473 4.340 0.002 0.000 0.200 2172 L C 1.193 178.056 176.870 -0.013 0.000 1.069 2172 L CA 1.236 56.065 54.840 -0.018 0.000 0.804 2172 L CB -0.442 41.605 42.059 -0.020 0.000 0.987 2172 L HN 0.286 nan 8.230 nan 0.000 0.468 2173 N N -0.409 118.283 118.700 -0.014 0.000 2.184 2173 N HA 0.353 5.094 4.740 0.002 0.000 0.206 2173 N C 0.443 175.948 175.510 -0.008 0.000 1.151 2173 N CA 0.823 53.868 53.050 -0.009 0.000 0.878 2173 N CB 1.079 39.561 38.487 -0.008 0.000 1.014 2173 N HN 0.232 nan 8.380 nan 0.000 0.512 2174 G N 1.285 110.079 108.800 -0.009 0.000 2.675 2174 G HA2 -0.209 3.752 3.960 0.002 0.000 0.686 2174 G HA3 -0.209 3.752 3.960 0.002 0.000 0.686 2174 G C 0.333 175.229 174.900 -0.006 0.000 1.215 2174 G CA -0.556 44.540 45.100 -0.007 0.000 0.777 2174 G HN 0.107 nan 8.290 nan 0.000 0.638 2175 K N 0.202 120.599 120.400 -0.005 0.000 2.211 2175 K HA -0.134 4.187 4.320 0.002 0.000 0.204 2175 K C 2.074 178.673 176.600 -0.002 0.000 1.047 2175 K CA 1.685 57.970 56.287 -0.003 0.000 0.935 2175 K CB 0.154 32.653 32.500 -0.002 0.000 0.728 2175 K HN 0.650 nan 8.250 nan 0.000 0.452 2176 E N 0.764 120.963 120.200 -0.002 0.000 2.047 2176 E HA -0.138 4.213 4.350 0.002 0.000 0.191 2176 E C 1.968 178.568 176.600 -0.000 0.000 0.987 2176 E CA 0.829 57.229 56.400 -0.001 0.000 0.799 2176 E CB 0.231 29.930 29.700 -0.001 0.000 0.752 2176 E HN 0.027 nan 8.360 nan 0.000 0.449 2177 V N 1.230 121.144 119.914 -0.001 0.000 2.343 2177 V HA -0.255 3.866 4.120 0.002 0.000 0.247 2177 V C 2.396 178.492 176.094 0.002 0.000 1.051 2177 V CA 1.667 63.967 62.300 0.000 0.000 1.036 2177 V CB -0.725 31.098 31.823 -0.001 0.000 0.654 2177 V HN 0.386 nan 8.190 nan 0.000 0.451 2178 A N 0.007 122.828 122.820 0.001 0.000 1.986 2178 A HA -0.184 4.137 4.320 0.002 0.000 0.220 2178 A C 2.344 179.933 177.584 0.009 0.000 1.171 2178 A CA 2.279 54.318 52.037 0.004 0.000 0.640 2178 A CB -0.589 18.412 19.000 0.000 0.000 0.811 2178 A HN 0.601 nan 8.150 nan 0.000 0.451 2179 A N -0.934 121.889 122.820 0.005 0.000 1.975 2179 A HA -0.045 4.276 4.320 0.002 0.000 0.215 2179 A C 2.052 179.638 177.584 0.004 0.000 1.170 2179 A CA 1.149 53.188 52.037 0.004 0.000 0.656 2179 A CB -0.378 18.623 19.000 0.001 0.000 0.821 2179 A HN 0.649 nan 8.150 nan 0.000 0.449 2180 Q N -0.292 119.511 119.800 0.005 0.000 2.084 2180 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 2180 Q C 2.027 178.033 176.000 0.010 0.000 0.978 2180 Q CA 1.655 57.461 55.803 0.006 0.000 0.844 2180 Q CB -0.381 28.360 28.738 0.005 0.000 0.898 2180 Q HN 0.456 nan 8.270 nan 0.000 0.426 2181 V N 1.390 121.312 119.914 0.014 0.000 2.379 2181 V HA -0.235 3.886 4.120 0.002 0.000 0.245 2181 V C 2.302 178.414 176.094 0.029 0.000 1.044 2181 V CA 1.831 64.146 62.300 0.024 0.000 1.036 2181 V CB -0.473 31.367 31.823 0.029 0.000 0.664 2181 V HN 0.315 nan 8.190 nan 0.000 0.453 2182 K N 0.483 120.897 120.400 0.023 0.000 2.057 2182 K HA -0.165 4.156 4.320 0.002 0.000 0.207 2182 K C 2.235 178.831 176.600 -0.007 0.000 1.049 2182 K CA 1.453 57.748 56.287 0.013 0.000 0.931 2182 K CB -0.395 32.109 32.500 0.008 0.000 0.714 2182 K HN 0.373 nan 8.250 nan 0.000 0.440 2183 A N 1.768 124.585 122.820 -0.005 0.000 1.915 2183 A HA -0.173 4.148 4.320 0.002 0.000 0.220 2183 A C -0.426 177.150 177.584 -0.014 0.000 1.198 2183 A CA 1.919 53.949 52.037 -0.011 0.000 0.647 2183 A CB -1.768 17.229 19.000 -0.005 0.000 0.825 2183 A HN 0.452 nan 8.150 nan 0.000 0.456 2184 P HA 0.074 nan 4.420 nan 0.000 0.236 2184 P C 1.001 178.295 177.300 -0.010 0.000 1.177 2184 P CA 0.375 63.473 63.100 -0.004 0.000 0.773 2184 P CB -0.022 31.682 31.700 0.008 0.000 0.878 2185 L N -1.393 119.817 121.223 -0.023 0.000 2.376 2185 L HA -0.020 4.322 4.340 0.002 0.000 0.219 2185 L C 0.364 177.173 176.870 -0.101 0.000 1.133 2185 L CA 0.137 54.946 54.840 -0.052 0.000 0.816 2185 L CB -0.532 41.477 42.059 -0.083 0.000 0.933 2185 L HN -0.255 nan 8.230 nan 0.000 0.449 2186 V N 0.177 120.040 119.914 -0.084 0.000 6.110 2186 V HA -0.264 3.858 4.120 0.002 0.000 0.322 2186 V C 0.180 176.196 176.094 -0.130 0.000 0.518 2186 V CA 0.455 62.705 62.300 -0.084 0.000 0.655 2186 V CB -2.338 29.448 31.823 -0.062 0.000 0.283 2186 V HN 0.235 nan 8.190 nan 0.000 0.990 2187 L N 0.334 121.465 121.223 -0.153 0.000 2.400 2187 L HA 0.618 4.960 4.340 0.002 0.000 0.264 2187 L C 0.797 177.601 176.870 -0.110 0.000 1.061 2187 L CA -1.056 53.671 54.840 -0.189 0.000 0.799 2187 L CB 1.048 42.967 42.059 -0.232 0.000 1.240 2187 L HN 0.417 nan 8.230 nan 0.000 0.461 2188 K N -0.726 119.617 120.400 -0.095 0.000 2.380 2188 K HA 0.014 4.335 4.320 0.002 0.000 0.267 2188 K C -0.042 176.531 176.600 -0.045 0.000 0.990 2188 K CA -0.029 56.223 56.287 -0.057 0.000 0.946 2188 K CB 0.074 32.548 32.500 -0.044 0.000 0.937 2188 K HN 0.356 nan 8.250 nan 0.000 0.491 2189 D N 0.544 120.925 120.400 -0.031 0.000 2.392 2189 D HA 0.034 4.675 4.640 0.002 0.000 0.228 2189 D C 0.274 176.563 176.300 -0.017 0.000 1.003 2189 D CA 0.344 54.330 54.000 -0.023 0.000 0.917 2189 D CB -0.092 40.697 40.800 -0.018 0.000 0.890 2189 D HN 0.524 nan 8.370 nan 0.000 0.532 2190 L N 0.000 121.212 121.223 -0.018 0.000 2.949 2190 L HA 0.000 4.341 4.340 0.002 0.000 0.249 2190 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 2190 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 2190 L HN 0.000 nan 8.230 nan 0.000 0.502