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 1obo_1_B DATA FIRST_RESID 2001 DATA SEQUENCE AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTLNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 0.000 177.595 177.584 0.019 0.000 1.274 2001 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 2001 A CB 0.000 18.799 19.000 -0.336 0.000 0.831 2002 K N 0.626 121.114 120.400 0.148 0.000 2.187 2002 K HA 0.210 4.529 4.320 -0.001 0.000 0.247 2002 K C 0.781 177.512 176.600 0.218 0.000 1.019 2002 K CA -0.197 56.181 56.287 0.151 0.000 0.893 2002 K CB 0.572 33.151 32.500 0.131 0.000 1.025 2002 K HN 0.644 nan 8.250 nan 0.000 0.500 2003 K N 0.487 120.956 120.400 0.116 0.000 2.057 2003 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 2003 K C 0.592 177.286 176.600 0.157 0.000 1.049 2003 K CA 1.160 57.519 56.287 0.121 0.000 0.931 2003 K CB -0.083 32.397 32.500 -0.034 0.000 0.714 2003 K HN 0.404 nan 8.250 nan 0.000 0.440 2004 I N 0.662 121.211 120.570 -0.036 0.000 2.404 2004 I HA 0.209 4.379 4.170 -0.001 0.000 0.293 2004 I C -0.012 175.885 176.117 -0.367 0.000 0.992 2004 I CA -0.835 60.339 61.300 -0.211 0.000 1.149 2004 I CB 1.990 39.708 38.000 -0.471 0.000 1.315 2004 I HN -0.020 nan 8.210 nan 0.000 0.446 2005 G N 6.870 115.243 108.800 -0.713 0.000 2.384 2005 G HA2 0.568 4.528 3.960 -0.001 0.000 0.316 2005 G HA3 0.568 4.528 3.960 -0.001 0.000 0.316 2005 G C -1.101 173.629 174.900 -0.282 0.000 1.160 2005 G CA -0.414 44.017 45.100 -1.114 0.000 0.936 2005 G HN 0.538 nan 8.290 nan 0.000 0.455 2006 L N 2.905 124.017 121.223 -0.185 0.000 2.280 2006 L HA 0.651 4.991 4.340 -0.001 0.000 0.287 2006 L C -1.207 175.693 176.870 0.050 0.000 1.023 2006 L CA -0.911 53.997 54.840 0.113 0.000 0.819 2006 L CB 0.605 42.773 42.059 0.181 0.000 1.212 2006 L HN 0.361 nan 8.230 nan 0.000 0.420 2007 F N 5.657 125.751 119.950 0.240 0.000 2.402 2007 F HA 0.427 4.953 4.527 -0.001 0.000 0.355 2007 F C -0.203 175.798 175.800 0.335 0.000 1.123 2007 F CA -0.561 57.548 58.000 0.183 0.000 1.021 2007 F CB 0.980 40.044 39.000 0.106 0.000 1.160 2007 F HN 0.358 nan 8.300 nan 0.000 0.451 2008 Y N 0.537 120.996 120.300 0.266 0.000 2.602 2008 Y HA 0.985 5.535 4.550 -0.001 0.000 0.342 2008 Y C -0.387 175.563 175.900 0.085 0.000 1.029 2008 Y CA -1.946 56.310 58.100 0.261 0.000 1.080 2008 Y CB 1.558 40.155 38.460 0.228 0.000 1.284 2008 Y HN 0.641 nan 8.280 nan 0.000 0.485 2009 G N -0.001 108.976 108.800 0.296 0.000 2.519 2009 G HA2 0.555 4.515 3.960 -0.001 0.000 0.307 2009 G HA3 0.555 4.515 3.960 -0.001 0.000 0.307 2009 G C -1.590 173.478 174.900 0.280 0.000 1.266 2009 G CA -0.965 44.209 45.100 0.124 0.000 0.970 2009 G HN 0.848 nan 8.290 nan 0.000 0.481 2010 T N -0.793 113.876 114.554 0.191 0.000 3.047 2010 T HA 0.360 4.710 4.350 -0.001 0.000 0.340 2010 T C 0.110 174.868 174.700 0.097 0.000 1.421 2010 T CA -0.403 61.799 62.100 0.170 0.000 1.090 2010 T CB 1.986 70.993 68.868 0.231 0.000 1.292 2010 T HN 0.599 nan 8.240 nan 0.000 0.480 2011 Q N 1.398 121.238 119.800 0.066 0.000 2.471 2011 Q HA 0.181 4.521 4.340 -0.001 0.000 0.241 2011 Q C 1.186 177.209 176.000 0.038 0.000 0.886 2011 Q CA 0.781 56.609 55.803 0.042 0.000 0.953 2011 Q CB 0.596 29.348 28.738 0.024 0.000 1.108 2011 Q HN 0.763 nan 8.270 nan 0.000 0.575 2012 T N -3.945 110.631 114.554 0.037 0.000 3.182 2012 T HA 0.441 4.790 4.350 -0.001 0.000 0.277 2012 T C 1.049 175.769 174.700 0.033 0.000 1.013 2012 T CA 0.319 62.437 62.100 0.031 0.000 0.900 2012 T CB 1.031 69.913 68.868 0.024 0.000 1.098 2012 T HN 0.436 nan 8.240 nan 0.000 0.543 2013 G N 2.189 111.016 108.800 0.046 0.000 2.234 2013 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 2013 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 2013 G C 1.179 176.089 174.900 0.017 0.000 0.987 2013 G CA 0.385 45.508 45.100 0.037 0.000 0.625 2013 G HN 0.434 nan 8.290 nan 0.000 0.532 2014 K N 0.396 120.810 120.400 0.023 0.000 2.057 2014 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 2014 K C 2.514 179.127 176.600 0.021 0.000 1.049 2014 K CA 1.879 58.176 56.287 0.017 0.000 0.931 2014 K CB -1.033 31.481 32.500 0.024 0.000 0.714 2014 K HN 0.477 nan 8.250 nan 0.000 0.440 2015 T N 1.257 115.842 114.554 0.050 0.000 2.867 2015 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 2015 T C 1.829 176.521 174.700 -0.013 0.000 1.057 2015 T CA 1.252 63.415 62.100 0.105 0.000 1.136 2015 T CB 0.004 68.955 68.868 0.138 0.000 0.874 2015 T HN 0.403 nan 8.240 nan 0.000 0.466 2016 E N 0.908 121.020 120.200 -0.147 0.000 2.072 2016 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 2016 E C 2.282 178.707 176.600 -0.292 0.000 0.985 2016 E CA 1.099 57.215 56.400 -0.475 0.000 0.801 2016 E CB -0.034 29.537 29.700 -0.216 0.000 0.750 2016 E HN 0.332 nan 8.360 nan 0.000 0.452 2017 S N -0.013 115.607 115.700 -0.134 0.000 2.370 2017 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 2017 S C 2.012 176.547 174.600 -0.109 0.000 1.033 2017 S CA 1.156 59.298 58.200 -0.097 0.000 1.011 2017 S CB -0.163 63.005 63.200 -0.052 0.000 0.852 2017 S HN 0.153 nan 8.310 nan 0.000 0.457 2018 V N 1.946 121.804 119.914 -0.095 0.000 2.343 2018 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 2018 V C 2.628 178.579 176.094 -0.240 0.000 1.051 2018 V CA 1.625 63.840 62.300 -0.141 0.000 1.036 2018 V CB -1.197 30.576 31.823 -0.084 0.000 0.654 2018 V HN 0.540 nan 8.190 nan 0.000 0.451 2019 A N -0.242 122.462 122.820 -0.193 0.000 1.908 2019 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 2019 A C 2.155 179.655 177.584 -0.140 0.000 1.181 2019 A CA 2.027 53.963 52.037 -0.169 0.000 0.627 2019 A CB -0.476 18.383 19.000 -0.235 0.000 0.818 2019 A HN 0.646 nan 8.150 nan 0.000 0.445 2020 E N -0.365 119.745 120.200 -0.150 0.000 2.077 2020 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 2020 E C 1.881 178.442 176.600 -0.064 0.000 0.989 2020 E CA 1.245 57.592 56.400 -0.089 0.000 0.800 2020 E CB -0.307 29.342 29.700 -0.085 0.000 0.746 2020 E HN 0.721 nan 8.360 nan 0.000 0.452 2021 I N 0.935 121.454 120.570 -0.086 0.000 2.252 2021 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 2021 I C 2.356 178.438 176.117 -0.059 0.000 1.102 2021 I CA 0.958 62.216 61.300 -0.071 0.000 1.385 2021 I CB -0.208 37.740 38.000 -0.086 0.000 1.064 2021 I HN 0.096 nan 8.210 nan 0.000 0.414 2022 I N 0.353 120.874 120.570 -0.082 0.000 2.179 2022 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 2022 I C 2.832 179.033 176.117 0.141 0.000 1.088 2022 I CA 1.135 62.432 61.300 -0.005 0.000 1.357 2022 I CB -0.486 37.486 38.000 -0.048 0.000 1.051 2022 I HN 0.249 nan 8.210 nan 0.000 0.409 2023 R N 1.241 121.799 120.500 0.097 0.000 2.091 2023 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 2023 R C 1.568 177.932 176.300 0.107 0.000 1.136 2023 R CA 2.094 58.266 56.100 0.119 0.000 0.959 2023 R CB -0.616 29.708 30.300 0.040 0.000 0.856 2023 R HN 0.345 nan 8.270 nan 0.000 0.437 2024 D N 0.570 120.997 120.400 0.045 0.000 2.178 2024 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 2024 D C 1.867 178.180 176.300 0.021 0.000 0.974 2024 D CA 0.776 54.791 54.000 0.025 0.000 0.841 2024 D CB -0.010 40.789 40.800 -0.003 0.000 0.953 2024 D HN 0.299 nan 8.370 nan 0.000 0.478 2025 E N 0.075 120.272 120.200 -0.004 0.000 2.028 2025 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 2025 E C 2.174 178.734 176.600 -0.067 0.000 0.988 2025 E CA 0.550 56.901 56.400 -0.081 0.000 0.799 2025 E CB -0.456 29.134 29.700 -0.184 0.000 0.755 2025 E HN 0.329 nan 8.360 nan 0.000 0.447 2026 F N 0.404 120.341 119.950 -0.021 0.000 2.146 2026 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 2026 F C 1.461 177.251 175.800 -0.017 0.000 1.096 2026 F CA 1.409 59.398 58.000 -0.019 0.000 1.275 2026 F CB -0.099 38.889 39.000 -0.019 0.000 1.008 2026 F HN 0.098 nan 8.300 nan 0.000 0.480 2027 G N -0.328 108.588 108.800 0.193 0.000 2.627 2027 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.680 2027 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.680 2027 G C -0.025 174.920 174.900 0.075 0.000 1.341 2027 G CA -0.236 44.923 45.100 0.098 0.000 0.835 2027 G HN 0.154 nan 8.290 nan 0.000 0.643 2028 N N 0.504 119.229 118.700 0.041 0.000 2.272 2028 N HA -0.143 4.596 4.740 -0.001 0.000 0.185 2028 N C 1.949 177.467 175.510 0.014 0.000 1.014 2028 N CA 2.321 55.383 53.050 0.021 0.000 0.870 2028 N CB 0.085 38.578 38.487 0.010 0.000 0.975 2028 N HN 0.677 nan 8.380 nan 0.000 0.433 2029 D N -1.049 119.363 120.400 0.020 0.000 2.312 2029 D HA -0.074 4.565 4.640 -0.001 0.000 0.211 2029 D C 1.514 177.820 176.300 0.009 0.000 0.964 2029 D CA 0.582 54.591 54.000 0.015 0.000 0.877 2029 D CB -0.147 40.663 40.800 0.017 0.000 0.924 2029 D HN 0.232 nan 8.370 nan 0.000 0.515 2030 V N 0.189 120.106 119.914 0.004 0.000 2.795 2030 V HA 0.066 4.186 4.120 -0.001 0.000 0.243 2030 V C 1.049 177.081 176.094 -0.104 0.000 1.069 2030 V CA 0.266 62.540 62.300 -0.044 0.000 1.089 2030 V CB 0.767 32.568 31.823 -0.035 0.000 0.756 2030 V HN 0.004 nan 8.190 nan 0.000 0.471 2031 V N 0.309 120.173 119.914 -0.084 0.000 2.555 2031 V HA 0.476 4.596 4.120 -0.001 0.000 0.302 2031 V C -0.187 175.871 176.094 -0.060 0.000 1.038 2031 V CA -0.234 61.998 62.300 -0.114 0.000 0.887 2031 V CB 1.687 33.444 31.823 -0.110 0.000 0.991 2031 V HN 0.297 nan 8.190 nan 0.000 0.434 2032 T N 5.984 120.492 114.554 -0.077 0.000 2.779 2032 T HA 0.604 4.954 4.350 -0.001 0.000 0.280 2032 T C -0.314 174.276 174.700 -0.184 0.000 0.987 2032 T CA -0.323 61.716 62.100 -0.102 0.000 0.966 2032 T CB 0.900 69.771 68.868 0.004 0.000 0.933 2032 T HN 0.346 nan 8.240 nan 0.000 0.442 2033 L N 3.916 125.016 121.223 -0.206 0.000 2.334 2033 L HA 0.534 4.873 4.340 -0.001 0.000 0.277 2033 L C -0.352 176.286 176.870 -0.387 0.000 1.075 2033 L CA -0.672 54.101 54.840 -0.113 0.000 0.804 2033 L CB 0.525 42.620 42.059 0.060 0.000 1.174 2033 L HN 0.708 nan 8.230 nan 0.000 0.438 2034 H N 0.317 119.204 119.070 -0.304 0.000 2.934 2034 H HA 0.231 4.787 4.556 -0.001 0.000 0.340 2034 H C -1.036 173.923 175.328 -0.615 0.000 1.008 2034 H CA -0.757 55.011 56.048 -0.467 0.000 1.317 2034 H CB 1.562 30.791 29.762 -0.889 0.000 1.670 2034 H HN 0.395 nan 8.280 nan 0.000 0.516 2035 D N 2.872 122.951 120.400 -0.535 0.000 2.277 2035 D HA 0.025 4.665 4.640 -0.001 0.000 0.249 2035 D C 1.309 177.324 176.300 -0.475 0.000 1.134 2035 D CA -0.325 53.139 54.000 -0.894 0.000 0.863 2035 D CB 1.518 42.003 40.800 -0.526 0.000 1.143 2035 D HN 0.440 nan 8.370 nan 0.000 0.458 2036 V N 2.132 121.718 119.914 -0.547 0.000 3.383 2036 V HA -0.137 3.983 4.120 -0.001 0.000 0.272 2036 V C 1.852 177.748 176.094 -0.330 0.000 1.181 2036 V CA 1.389 63.398 62.300 -0.485 0.000 1.171 2036 V CB -1.213 30.015 31.823 -0.993 0.000 0.800 2036 V HN 0.522 nan 8.190 nan 0.000 0.515 2037 S N 0.535 116.077 115.700 -0.264 0.000 2.382 2037 S HA -0.226 4.243 4.470 -0.001 0.000 0.228 2037 S C 1.813 176.344 174.600 -0.115 0.000 1.027 2037 S CA 1.567 59.674 58.200 -0.156 0.000 0.991 2037 S CB -0.366 62.766 63.200 -0.113 0.000 0.823 2037 S HN 0.606 nan 8.310 nan 0.000 0.469 2038 Q N 0.639 120.371 119.800 -0.113 0.000 2.280 2038 Q HA 0.571 4.910 4.340 -0.001 0.000 0.228 2038 Q C 0.584 176.560 176.000 -0.040 0.000 0.857 2038 Q CA 0.473 56.237 55.803 -0.065 0.000 0.939 2038 Q CB 0.562 29.272 28.738 -0.048 0.000 1.114 2038 Q HN 0.665 nan 8.270 nan 0.000 0.514 2039 A N 0.830 123.621 122.820 -0.049 0.000 2.386 2039 A HA 0.346 4.665 4.320 -0.001 0.000 0.248 2039 A C -0.056 177.518 177.584 -0.016 0.000 1.082 2039 A CA -0.150 51.907 52.037 0.033 0.000 0.789 2039 A CB 0.375 19.456 19.000 0.134 0.000 1.025 2039 A HN -0.004 nan 8.150 nan 0.000 0.490 2040 E N 0.482 120.690 120.200 0.014 0.000 2.221 2040 E HA 0.316 4.666 4.350 -0.001 0.000 0.268 2040 E C 1.488 178.055 176.600 -0.056 0.000 0.933 2040 E CA -0.202 56.183 56.400 -0.025 0.000 0.809 2040 E CB 1.515 31.208 29.700 -0.012 0.000 1.190 2040 E HN 0.566 nan 8.360 nan 0.000 0.406 2041 V N -0.184 119.691 119.914 -0.064 0.000 2.380 2041 V HA -0.277 3.842 4.120 -0.001 0.000 0.251 2041 V C 1.797 177.814 176.094 -0.129 0.000 1.063 2041 V CA 2.554 64.804 62.300 -0.083 0.000 1.055 2041 V CB -1.758 30.043 31.823 -0.035 0.000 0.657 2041 V HN 0.762 nan 8.190 nan 0.000 0.455 2042 T N -2.333 112.164 114.554 -0.095 0.000 2.881 2042 T HA -0.194 4.156 4.350 -0.001 0.000 0.270 2042 T C 1.501 176.148 174.700 -0.088 0.000 1.068 2042 T CA 1.467 63.505 62.100 -0.103 0.000 1.131 2042 T CB -0.713 68.112 68.868 -0.070 0.000 0.871 2042 T HN 0.538 nan 8.240 nan 0.000 0.479 2043 D N 1.574 121.951 120.400 -0.039 0.000 2.218 2043 D HA 0.020 4.660 4.640 -0.001 0.000 0.204 2043 D C 2.010 178.343 176.300 0.056 0.000 0.976 2043 D CA 0.606 54.650 54.000 0.073 0.000 0.853 2043 D CB -0.276 40.664 40.800 0.233 0.000 0.939 2043 D HN 0.407 nan 8.370 nan 0.000 0.481 2044 L N 0.464 121.527 121.223 -0.266 0.000 2.201 2044 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 2044 L C 1.958 178.752 176.870 -0.127 0.000 1.105 2044 L CA 0.651 55.257 54.840 -0.389 0.000 0.775 2044 L CB -0.347 41.466 42.059 -0.410 0.000 0.913 2044 L HN -0.049 nan 8.230 nan 0.000 0.440 2045 N N -0.124 118.466 118.700 -0.183 0.000 2.515 2045 N HA -0.137 4.602 4.740 -0.001 0.000 0.185 2045 N C 1.094 176.515 175.510 -0.149 0.000 1.109 2045 N CA 0.628 53.561 53.050 -0.195 0.000 0.903 2045 N CB -0.012 38.341 38.487 -0.224 0.000 0.969 2045 N HN 0.207 nan 8.380 nan 0.000 0.450 2046 D N -0.802 119.506 120.400 -0.153 0.000 2.363 2046 D HA -0.040 4.599 4.640 -0.001 0.000 0.226 2046 D C -0.505 175.435 176.300 -0.601 0.000 1.020 2046 D CA 0.615 54.393 54.000 -0.369 0.000 0.892 2046 D CB 0.137 40.655 40.800 -0.470 0.000 0.900 2046 D HN 0.330 nan 8.370 nan 0.000 0.531 2047 Y N -0.349 119.928 120.300 -0.037 0.000 2.512 2047 Y HA 0.274 4.824 4.550 -0.001 0.000 0.348 2047 Y C 1.267 177.084 175.900 -0.138 0.000 0.990 2047 Y CA -0.800 57.275 58.100 -0.042 0.000 1.033 2047 Y CB 1.547 40.030 38.460 0.039 0.000 1.259 2047 Y HN -0.356 nan 8.280 nan 0.000 0.461 2048 Q N 0.770 120.506 119.800 -0.107 0.000 2.384 2048 Q HA 0.137 4.476 4.340 -0.001 0.000 0.207 2048 Q C -1.116 174.463 176.000 -0.701 0.000 0.904 2048 Q CA 0.483 56.025 55.803 -0.436 0.000 0.933 2048 Q CB 0.646 28.991 28.738 -0.654 0.000 1.077 2048 Q HN 0.590 nan 8.270 nan 0.000 0.522 2049 Y N 0.205 120.439 120.300 -0.110 0.000 2.338 2049 Y HA 0.483 5.033 4.550 -0.001 0.000 0.333 2049 Y C -0.583 175.169 175.900 -0.246 0.000 0.968 2049 Y CA -0.676 57.186 58.100 -0.397 0.000 1.123 2049 Y CB 1.215 39.126 38.460 -0.916 0.000 1.165 2049 Y HN -0.147 nan 8.280 nan 0.000 0.452 2050 L N 4.646 125.882 121.223 0.022 0.000 2.370 2050 L HA 0.682 5.022 4.340 -0.001 0.000 0.266 2050 L C -0.853 176.110 176.870 0.156 0.000 1.002 2050 L CA -0.869 54.020 54.840 0.082 0.000 0.818 2050 L CB 2.582 44.703 42.059 0.104 0.000 1.325 2050 L HN 0.552 nan 8.230 nan 0.000 0.418 2051 I N 3.624 124.308 120.570 0.191 0.000 2.447 2051 I HA 0.367 4.537 4.170 -0.001 0.000 0.287 2051 I C -0.868 175.428 176.117 0.298 0.000 1.023 2051 I CA -0.552 60.916 61.300 0.280 0.000 1.083 2051 I CB 2.156 40.389 38.000 0.387 0.000 1.245 2051 I HN 0.294 nan 8.210 nan 0.000 0.434 2052 I N 5.322 125.945 120.570 0.089 0.000 2.330 2052 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 2052 I C 0.583 176.589 176.117 -0.186 0.000 1.001 2052 I CA -0.251 61.064 61.300 0.025 0.000 1.193 2052 I CB 1.188 38.999 38.000 -0.316 0.000 1.345 2052 I HN 0.585 nan 8.210 nan 0.000 0.461 2053 G N 4.755 113.405 108.800 -0.251 0.000 2.470 2053 G HA2 0.569 4.528 3.960 -0.001 0.000 0.320 2053 G HA3 0.569 4.528 3.960 -0.001 0.000 0.320 2053 G C -1.355 173.351 174.900 -0.323 0.000 1.245 2053 G CA -0.371 44.056 45.100 -1.122 0.000 0.935 2053 G HN 0.674 nan 8.290 nan 0.000 0.476 2054 C N 4.458 123.507 119.300 -0.419 0.000 3.113 2054 C HA 0.741 5.201 4.460 -0.001 0.000 0.376 2054 C C -2.656 172.226 174.990 -0.179 0.000 1.077 2054 C CA -1.228 57.702 59.018 -0.146 0.000 1.253 2054 C CB 2.201 29.777 27.740 -0.273 0.000 1.637 2054 C HN 0.621 nan 8.230 nan 0.000 0.535 2055 P HA 0.351 nan 4.420 nan 0.000 0.284 2055 P C -0.891 176.332 177.300 -0.128 0.000 1.258 2055 P CA 0.072 63.111 63.100 -0.102 0.000 0.824 2055 P CB 1.263 32.941 31.700 -0.037 0.000 1.038 2056 T N 2.899 117.355 114.554 -0.165 0.000 2.744 2056 T HA 0.493 4.843 4.350 -0.001 0.000 0.291 2056 T C 0.218 174.813 174.700 -0.175 0.000 0.957 2056 T CA -0.193 61.802 62.100 -0.174 0.000 1.002 2056 T CB -0.078 68.672 68.868 -0.196 0.000 0.919 2056 T HN 0.201 nan 8.240 nan 0.000 0.468 2057 L N 2.675 123.805 121.223 -0.156 0.000 2.279 2057 L HA 0.570 4.910 4.340 -0.001 0.000 0.262 2057 L C 0.800 177.566 176.870 -0.174 0.000 1.019 2057 L CA -1.365 53.374 54.840 -0.169 0.000 0.823 2057 L CB 0.855 42.856 42.059 -0.096 0.000 1.358 2057 L HN 0.551 nan 8.230 nan 0.000 0.432 2058 N N 1.945 120.537 118.700 -0.180 0.000 2.707 2058 N HA -0.259 4.481 4.740 -0.001 0.000 0.253 2058 N C -0.493 174.955 175.510 -0.104 0.000 0.998 2058 N CA 0.729 53.709 53.050 -0.117 0.000 0.751 2058 N CB -1.049 37.402 38.487 -0.060 0.000 0.920 2058 N HN 0.618 nan 8.380 nan 0.000 0.539 2059 I N -2.397 118.060 120.570 -0.188 0.000 7.505 2059 I HA -0.243 3.926 4.170 -0.001 0.000 0.126 2059 I C 1.261 177.349 176.117 -0.048 0.000 1.838 2059 I CA 0.799 62.061 61.300 -0.062 0.000 2.047 2059 I CB -1.575 36.468 38.000 0.072 0.000 3.658 2059 I HN 0.638 nan 8.210 nan 0.000 0.172 2060 G N 3.068 111.822 108.800 -0.077 0.000 2.153 2060 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.252 2060 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.252 2060 G C 0.106 174.948 174.900 -0.098 0.000 0.994 2060 G CA 0.695 45.754 45.100 -0.069 0.000 0.698 2060 G HN 0.731 nan 8.290 nan 0.000 0.521 2061 E N -0.616 119.519 120.200 -0.108 0.000 2.227 2061 E HA 0.619 4.968 4.350 -0.001 0.000 0.268 2061 E C 0.586 177.114 176.600 -0.120 0.000 0.990 2061 E CA -0.979 55.356 56.400 -0.108 0.000 0.856 2061 E CB 1.389 31.042 29.700 -0.078 0.000 1.159 2061 E HN 0.243 nan 8.360 nan 0.000 0.401 2062 L N 2.070 123.217 121.223 -0.127 0.000 2.397 2062 L HA 0.056 4.395 4.340 -0.001 0.000 0.271 2062 L C 0.842 177.703 176.870 -0.015 0.000 1.148 2062 L CA -0.337 54.443 54.840 -0.099 0.000 0.825 2062 L CB 0.385 42.375 42.059 -0.115 0.000 1.117 2062 L HN 0.432 nan 8.230 nan 0.000 0.456 2063 Q N 1.728 121.552 119.800 0.040 0.000 2.349 2063 Q HA -0.066 4.273 4.340 -0.001 0.000 0.287 2063 Q C 1.200 177.253 176.000 0.088 0.000 1.044 2063 Q CA 0.647 56.490 55.803 0.067 0.000 0.918 2063 Q CB 1.201 30.010 28.738 0.119 0.000 1.242 2063 Q HN 0.863 nan 8.270 nan 0.000 0.405 2064 S N 3.442 119.169 115.700 0.046 0.000 2.392 2064 S HA -0.220 4.250 4.470 -0.001 0.000 0.232 2064 S C 0.932 175.559 174.600 0.045 0.000 1.041 2064 S CA 1.850 60.073 58.200 0.039 0.000 1.026 2064 S CB -0.060 63.151 63.200 0.018 0.000 0.845 2064 S HN 0.734 nan 8.310 nan 0.000 0.465 2065 D N 0.070 120.482 120.400 0.021 0.000 2.149 2065 D HA -0.027 4.613 4.640 -0.001 0.000 0.201 2065 D C 1.504 177.789 176.300 -0.025 0.000 0.972 2065 D CA 0.868 54.842 54.000 -0.043 0.000 0.835 2065 D CB -0.365 40.358 40.800 -0.128 0.000 0.966 2065 D HN 0.624 nan 8.370 nan 0.000 0.476 2066 W N 1.423 122.723 121.300 0.001 0.000 2.402 2066 W HA -0.135 4.525 4.660 -0.000 0.000 0.286 2066 W C 2.476 179.021 176.519 0.043 0.000 1.221 2066 W CA 0.474 57.829 57.345 0.017 0.000 1.257 2066 W CB 0.209 29.663 29.460 -0.009 0.000 1.120 2066 W HN -0.066 nan 8.180 nan 0.000 0.551 2067 E N 0.087 120.444 120.200 0.263 0.000 2.085 2067 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 2067 E C 2.318 179.039 176.600 0.201 0.000 0.994 2067 E CA 2.011 58.516 56.400 0.175 0.000 0.801 2067 E CB -0.918 28.827 29.700 0.075 0.000 0.743 2067 E HN 0.136 nan 8.360 nan 0.000 0.453 2068 G N 0.475 109.358 108.800 0.137 0.000 2.418 2068 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 2068 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 2068 G C 1.568 176.538 174.900 0.118 0.000 1.158 2068 G CA 0.957 46.114 45.100 0.096 0.000 0.771 2068 G HN 0.315 nan 8.290 nan 0.000 0.545 2069 L N -1.198 120.115 121.223 0.150 0.000 2.179 2069 L HA 0.065 4.405 4.340 -0.001 0.000 0.208 2069 L C 2.500 179.520 176.870 0.251 0.000 1.096 2069 L CA 0.528 55.463 54.840 0.158 0.000 0.779 2069 L CB -0.498 41.621 42.059 0.100 0.000 0.922 2069 L HN 0.238 nan 8.230 nan 0.000 0.443 2070 Y N 1.442 121.874 120.300 0.220 0.000 2.132 2070 Y HA -0.378 4.171 4.550 -0.001 0.000 0.280 2070 Y C 2.727 178.683 175.900 0.094 0.000 1.193 2070 Y CA 1.973 60.165 58.100 0.153 0.000 1.157 2070 Y CB -0.297 38.226 38.460 0.105 0.000 0.966 2070 Y HN 0.100 nan 8.280 nan 0.000 0.511 2071 S N -0.142 115.615 115.700 0.095 0.000 2.419 2071 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 2071 S C 1.384 175.957 174.600 -0.045 0.000 1.016 2071 S CA 1.529 59.725 58.200 -0.006 0.000 0.974 2071 S CB -0.267 62.976 63.200 0.072 0.000 0.786 2071 S HN 0.610 nan 8.310 nan 0.000 0.492 2072 E N 0.606 120.805 120.200 -0.003 0.000 2.465 2072 E HA 0.210 4.560 4.350 -0.001 0.000 0.191 2072 E C 1.075 177.680 176.600 0.008 0.000 1.053 2072 E CA -0.138 56.261 56.400 -0.001 0.000 0.869 2072 E CB -0.043 29.665 29.700 0.013 0.000 0.977 2072 E HN 0.425 nan 8.360 nan 0.000 0.483 2073 L N 0.976 122.194 121.223 -0.009 0.000 2.376 2073 L HA -0.109 4.230 4.340 -0.001 0.000 0.219 2073 L C 1.445 178.360 176.870 0.076 0.000 1.133 2073 L CA 0.662 55.550 54.840 0.079 0.000 0.816 2073 L CB -0.068 41.992 42.059 0.001 0.000 0.933 2073 L HN 0.106 nan 8.230 nan 0.000 0.449 2074 D N 0.001 120.392 120.400 -0.016 0.000 2.277 2074 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 2074 D C 1.142 177.441 176.300 -0.001 0.000 0.962 2074 D CA 0.882 54.877 54.000 -0.009 0.000 0.865 2074 D CB 0.094 40.870 40.800 -0.040 0.000 0.939 2074 D HN 0.388 nan 8.370 nan 0.000 0.510 2075 D N 0.449 120.843 120.400 -0.011 0.000 2.340 2075 D HA 0.016 4.655 4.640 -0.001 0.000 0.220 2075 D C 0.398 176.662 176.300 -0.060 0.000 1.039 2075 D CA 0.196 54.178 54.000 -0.030 0.000 0.866 2075 D CB 1.349 42.129 40.800 -0.033 0.000 0.913 2075 D HN 0.033 nan 8.370 nan 0.000 0.523 2076 V N 1.279 121.156 119.914 -0.062 0.000 2.483 2076 V HA 0.161 4.280 4.120 -0.001 0.000 0.295 2076 V C -0.269 175.695 176.094 -0.216 0.000 1.035 2076 V CA -0.965 61.208 62.300 -0.212 0.000 0.896 2076 V CB 2.161 33.761 31.823 -0.371 0.000 0.986 2076 V HN -0.132 nan 8.190 nan 0.000 0.447 2077 D N 2.502 122.731 120.400 -0.286 0.000 2.373 2077 D HA 0.358 4.998 4.640 -0.001 0.000 0.227 2077 D C 0.049 176.189 176.300 -0.266 0.000 1.091 2077 D CA -0.198 53.704 54.000 -0.163 0.000 0.840 2077 D CB 0.770 41.507 40.800 -0.105 0.000 1.060 2077 D HN 0.360 nan 8.370 nan 0.000 0.502 2078 F N 1.663 121.597 119.950 -0.026 0.000 2.765 2078 F HA 0.244 4.770 4.527 -0.001 0.000 0.302 2078 F C 0.892 176.683 175.800 -0.015 0.000 1.111 2078 F CA -0.541 57.446 58.000 -0.022 0.000 1.359 2078 F CB -0.484 38.511 39.000 -0.007 0.000 1.097 2078 F HN 0.244 nan 8.300 nan 0.000 0.577 2079 N N 0.339 119.106 118.700 0.111 0.000 2.357 2079 N HA 0.231 4.971 4.740 -0.001 0.000 0.257 2079 N C 1.246 176.778 175.510 0.037 0.000 1.250 2079 N CA 1.140 54.232 53.050 0.070 0.000 0.862 2079 N CB 0.318 38.826 38.487 0.035 0.000 1.066 2079 N HN 0.384 nan 8.380 nan 0.000 0.468 2080 G N 1.354 110.179 108.800 0.042 0.000 2.284 2080 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.247 2080 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.247 2080 G C -0.059 174.836 174.900 -0.007 0.000 1.012 2080 G CA -0.034 45.072 45.100 0.011 0.000 0.618 2080 G HN 0.522 nan 8.290 nan 0.000 0.521 2081 K N 0.511 120.924 120.400 0.022 0.000 2.237 2081 K HA 0.607 4.926 4.320 -0.001 0.000 0.270 2081 K C 0.231 176.876 176.600 0.075 0.000 1.015 2081 K CA -0.295 55.995 56.287 0.004 0.000 0.949 2081 K CB 1.090 33.642 32.500 0.087 0.000 0.976 2081 K HN 0.223 nan 8.250 nan 0.000 0.472 2082 L N 2.890 124.163 121.223 0.082 0.000 2.282 2082 L HA 0.409 4.749 4.340 -0.001 0.000 0.288 2082 L C -0.641 176.431 176.870 0.336 0.000 1.033 2082 L CA -1.049 53.958 54.840 0.277 0.000 0.807 2082 L CB 1.461 43.825 42.059 0.508 0.000 1.209 2082 L HN 0.289 nan 8.230 nan 0.000 0.423 2083 V N 2.161 122.232 119.914 0.261 0.000 2.588 2083 V HA 0.752 4.871 4.120 -0.001 0.000 0.304 2083 V C 0.000 176.109 176.094 0.025 0.000 1.042 2083 V CA -0.560 61.805 62.300 0.109 0.000 0.877 2083 V CB 1.679 33.466 31.823 -0.061 0.000 0.996 2083 V HN 0.870 nan 8.190 nan 0.000 0.425 2084 A N 3.858 126.663 122.820 -0.025 0.000 2.354 2084 A HA 0.973 5.292 4.320 -0.001 0.000 0.321 2084 A C -1.680 175.845 177.584 -0.098 0.000 1.125 2084 A CA -0.517 51.551 52.037 0.051 0.000 0.799 2084 A CB 1.330 20.342 19.000 0.020 0.000 1.293 2084 A HN 0.735 nan 8.150 nan 0.000 0.452 2085 Y N -0.156 120.367 120.300 0.372 0.000 2.442 2085 Y HA 0.594 5.143 4.550 -0.001 0.000 0.344 2085 Y C -0.563 175.387 175.900 0.083 0.000 0.976 2085 Y CA -0.840 57.357 58.100 0.162 0.000 1.040 2085 Y CB 1.965 40.372 38.460 -0.088 0.000 1.228 2085 Y HN 0.700 nan 8.280 nan 0.000 0.451 2086 F N -0.223 119.702 119.950 -0.042 0.000 2.556 2086 F HA 1.008 5.535 4.527 -0.001 0.000 0.314 2086 F C -0.401 175.235 175.800 -0.274 0.000 1.106 2086 F CA -1.290 56.474 58.000 -0.394 0.000 0.911 2086 F CB 1.655 40.353 39.000 -0.504 0.000 1.190 2086 F HN 0.590 nan 8.300 nan 0.000 0.448 2087 G N 0.821 109.423 108.800 -0.329 0.000 2.519 2087 G HA2 0.616 4.576 3.960 -0.001 0.000 0.307 2087 G HA3 0.616 4.576 3.960 -0.001 0.000 0.307 2087 G C -1.478 173.259 174.900 -0.272 0.000 1.266 2087 G CA -0.988 43.891 45.100 -0.369 0.000 0.970 2087 G HN 0.935 nan 8.290 nan 0.000 0.481 2088 T N -1.610 112.825 114.554 -0.198 0.000 2.823 2088 T HA 0.853 5.203 4.350 -0.001 0.000 0.279 2088 T C 0.242 174.860 174.700 -0.137 0.000 0.998 2088 T CA -0.232 61.802 62.100 -0.110 0.000 0.994 2088 T CB 2.065 70.921 68.868 -0.019 0.000 0.960 2088 T HN 1.444 nan 8.240 nan 0.000 0.448 2089 G N 0.566 109.340 108.800 -0.042 0.000 2.606 2089 G HA2 0.518 4.477 3.960 -0.001 0.000 0.300 2089 G HA3 0.518 4.477 3.960 -0.001 0.000 0.300 2089 G C -2.146 172.947 174.900 0.322 0.000 1.360 2089 G CA -0.720 44.418 45.100 0.063 0.000 0.783 2089 G HN 0.723 nan 8.290 nan 0.000 0.484 2090 D N 0.023 120.665 120.400 0.404 0.000 2.440 2090 D HA 0.203 4.842 4.640 -0.001 0.000 0.252 2090 D C 1.350 177.785 176.300 0.225 0.000 1.180 2090 D CA -0.517 53.672 54.000 0.315 0.000 0.894 2090 D CB 1.616 42.613 40.800 0.329 0.000 1.111 2090 D HN 0.510 nan 8.370 nan 0.000 0.544 2091 Q N 2.991 122.664 119.800 -0.213 0.000 2.297 2091 Q HA -0.041 4.299 4.340 -0.001 0.000 0.204 2091 Q C 1.086 176.988 176.000 -0.164 0.000 0.962 2091 Q CA 0.854 56.293 55.803 -0.606 0.000 0.879 2091 Q CB 0.301 28.400 28.738 -1.065 0.000 0.947 2091 Q HN 0.521 nan 8.270 nan 0.000 0.462 2092 I N 0.907 121.434 120.570 -0.071 0.000 2.429 2092 I HA 0.007 4.176 4.170 -0.001 0.000 0.247 2092 I C 2.336 178.405 176.117 -0.079 0.000 1.099 2092 I CA 0.945 62.216 61.300 -0.050 0.000 1.422 2092 I CB -0.355 37.626 38.000 -0.032 0.000 1.112 2092 I HN 0.329 nan 8.210 nan 0.000 0.430 2093 G N -0.146 108.604 108.800 -0.084 0.000 2.511 2093 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 2093 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 2093 G C 0.387 174.814 174.900 -0.788 0.000 1.133 2093 G CA 0.420 45.307 45.100 -0.354 0.000 0.792 2093 G HN 0.372 nan 8.290 nan 0.000 0.539 2094 Y N -0.344 119.994 120.300 0.062 0.000 2.501 2094 Y HA 0.535 5.084 4.550 -0.001 0.000 0.331 2094 Y C 1.458 177.438 175.900 0.134 0.000 0.950 2094 Y CA -0.734 57.422 58.100 0.093 0.000 1.120 2094 Y CB 0.608 39.131 38.460 0.105 0.000 1.154 2094 Y HN 0.111 nan 8.280 nan 0.000 0.630 2095 A N -0.487 122.413 122.820 0.133 0.000 2.070 2095 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 2095 A C 1.580 179.321 177.584 0.261 0.000 1.159 2095 A CA 1.962 54.109 52.037 0.182 0.000 0.656 2095 A CB -0.097 18.957 19.000 0.090 0.000 0.800 2095 A HN 0.469 nan 8.150 nan 0.000 0.453 2096 D N -1.000 119.525 120.400 0.208 0.000 2.350 2096 D HA 0.038 4.678 4.640 -0.001 0.000 0.213 2096 D C -0.073 176.356 176.300 0.214 0.000 1.031 2096 D CA 0.471 54.587 54.000 0.193 0.000 0.861 2096 D CB -0.039 40.835 40.800 0.124 0.000 0.926 2096 D HN 0.560 nan 8.370 nan 0.000 0.520 2097 N N -0.202 118.651 118.700 0.256 0.000 2.466 2097 N HA 0.061 4.800 4.740 -0.001 0.000 0.272 2097 N C -0.666 174.961 175.510 0.195 0.000 1.455 2097 N CA -0.392 52.772 53.050 0.189 0.000 0.875 2097 N CB 0.480 39.054 38.487 0.145 0.000 1.372 2097 N HN -0.094 nan 8.380 nan 0.000 0.492 2098 F N 2.890 122.885 119.950 0.074 0.000 2.533 2098 F HA 0.062 4.589 4.527 -0.001 0.000 0.378 2098 F C 0.762 176.443 175.800 -0.199 0.000 1.070 2098 F CA 0.362 58.328 58.000 -0.057 0.000 1.172 2098 F CB 0.191 39.128 39.000 -0.104 0.000 1.085 2098 F HN 0.202 nan 8.300 nan 0.000 0.552 2099 Q N 2.969 122.375 119.800 -0.657 0.000 2.489 2099 Q HA -0.289 4.051 4.340 -0.001 0.000 0.259 2099 Q C 0.943 176.693 176.000 -0.416 0.000 0.934 2099 Q CA 1.154 56.520 55.803 -0.729 0.000 1.131 2099 Q CB -1.836 26.175 28.738 -1.212 0.000 1.472 2099 Q HN 0.750 nan 8.270 nan 0.000 0.560 2100 D N 0.137 120.389 120.400 -0.247 0.000 2.133 2100 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 2100 D C 1.777 177.941 176.300 -0.226 0.000 0.997 2100 D CA 1.748 55.643 54.000 -0.175 0.000 0.840 2100 D CB -0.124 40.610 40.800 -0.110 0.000 0.947 2100 D HN 0.541 nan 8.370 nan 0.000 0.452 2101 A N 1.177 123.845 122.820 -0.254 0.000 1.892 2101 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 2101 A C 2.344 179.730 177.584 -0.330 0.000 1.188 2101 A CA 1.956 53.826 52.037 -0.279 0.000 0.631 2101 A CB -1.006 17.838 19.000 -0.259 0.000 0.822 2101 A HN 0.475 nan 8.150 nan 0.000 0.447 2102 I N -2.583 117.775 120.570 -0.352 0.000 2.493 2102 I HA 0.034 4.204 4.170 -0.001 0.000 0.254 2102 I C 2.143 178.008 176.117 -0.420 0.000 1.160 2102 I CA 1.270 62.349 61.300 -0.368 0.000 1.445 2102 I CB -0.865 36.934 38.000 -0.335 0.000 1.086 2102 I HN 0.154 nan 8.210 nan 0.000 0.433 2103 G N 2.074 110.677 108.800 -0.328 0.000 2.402 2103 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.216 2103 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.216 2103 G C 1.675 176.427 174.900 -0.247 0.000 1.162 2103 G CA 0.800 45.739 45.100 -0.268 0.000 0.777 2103 G HN 0.434 nan 8.290 nan 0.000 0.539 2104 I N 0.352 120.781 120.570 -0.235 0.000 2.179 2104 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 2104 I C 2.708 178.729 176.117 -0.160 0.000 1.088 2104 I CA 0.725 61.902 61.300 -0.204 0.000 1.357 2104 I CB -0.199 37.626 38.000 -0.292 0.000 1.051 2104 I HN 0.123 nan 8.210 nan 0.000 0.409 2105 L N 0.126 121.199 121.223 -0.251 0.000 2.056 2105 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 2105 L C 2.725 179.469 176.870 -0.210 0.000 1.078 2105 L CA 1.245 55.959 54.840 -0.209 0.000 0.749 2105 L CB -0.655 41.171 42.059 -0.389 0.000 0.901 2105 L HN 0.297 nan 8.230 nan 0.000 0.433 2106 E N 0.579 120.495 120.200 -0.473 0.000 2.110 2106 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 2106 E C 1.955 178.395 176.600 -0.266 0.000 0.988 2106 E CA 1.325 57.352 56.400 -0.621 0.000 0.804 2106 E CB 0.082 29.115 29.700 -1.111 0.000 0.745 2106 E HN 0.493 nan 8.360 nan 0.000 0.458 2107 E N 0.374 120.460 120.200 -0.190 0.000 2.058 2107 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 2107 E C 2.061 178.626 176.600 -0.058 0.000 0.997 2107 E CA 1.625 57.972 56.400 -0.089 0.000 0.801 2107 E CB 0.001 29.672 29.700 -0.049 0.000 0.746 2107 E HN -0.057 nan 8.360 nan 0.000 0.450 2108 K N 0.868 121.244 120.400 -0.039 0.000 2.031 2108 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 2108 K C 1.981 178.492 176.600 -0.148 0.000 1.049 2108 K CA 1.298 57.545 56.287 -0.067 0.000 0.939 2108 K CB -0.400 32.062 32.500 -0.063 0.000 0.717 2108 K HN 0.190 nan 8.250 nan 0.000 0.438 2109 I N 0.416 120.845 120.570 -0.236 0.000 2.286 2109 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 2109 I C 1.983 177.949 176.117 -0.253 0.000 1.115 2109 I CA 1.198 62.211 61.300 -0.478 0.000 1.392 2109 I CB -0.221 37.435 38.000 -0.573 0.000 1.065 2109 I HN 0.121 nan 8.210 nan 0.000 0.418 2110 S N -0.111 115.524 115.700 -0.108 0.000 2.383 2110 S HA -0.240 4.230 4.470 -0.001 0.000 0.227 2110 S C 1.948 176.546 174.600 -0.004 0.000 1.026 2110 S CA 1.122 59.309 58.200 -0.022 0.000 0.981 2110 S CB -0.244 62.957 63.200 0.002 0.000 0.818 2110 S HN 0.477 nan 8.310 nan 0.000 0.472 2111 Q N 0.728 120.516 119.800 -0.021 0.000 2.170 2111 Q HA -0.081 4.259 4.340 -0.001 0.000 0.203 2111 Q C 1.346 177.360 176.000 0.024 0.000 0.976 2111 Q CA 0.962 56.765 55.803 0.000 0.000 0.858 2111 Q CB 0.057 28.788 28.738 -0.012 0.000 0.907 2111 Q HN 0.216 nan 8.270 nan 0.000 0.433 2112 R N -1.073 119.447 120.500 0.033 0.000 2.320 2112 R HA 0.091 4.430 4.340 -0.001 0.000 0.211 2112 R C 1.043 177.450 176.300 0.179 0.000 0.931 2112 R CA 0.820 56.998 56.100 0.130 0.000 1.071 2112 R CB 0.590 31.053 30.300 0.272 0.000 1.025 2112 R HN 0.517 nan 8.270 nan 0.000 0.495 2113 G N -0.421 108.449 108.800 0.116 0.000 2.218 2113 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 2113 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 2113 G C 0.528 175.511 174.900 0.138 0.000 0.994 2113 G CA -0.290 44.884 45.100 0.124 0.000 0.637 2113 G HN 0.549 nan 8.290 nan 0.000 0.505 2114 G N 0.308 109.191 108.800 0.139 0.000 2.441 2114 G HA2 0.444 4.404 3.960 -0.001 0.000 0.243 2114 G HA3 0.444 4.404 3.960 -0.001 0.000 0.243 2114 G C -0.031 174.937 174.900 0.113 0.000 1.281 2114 G CA 0.473 45.649 45.100 0.127 0.000 0.854 2114 G HN 0.543 nan 8.290 nan 0.000 0.560 2115 K N 1.605 122.087 120.400 0.137 0.000 2.263 2115 K HA 0.308 4.628 4.320 -0.001 0.000 0.272 2115 K C -0.094 176.616 176.600 0.183 0.000 1.033 2115 K CA -0.452 55.926 56.287 0.152 0.000 0.884 2115 K CB 0.609 33.197 32.500 0.148 0.000 1.107 2115 K HN 0.385 nan 8.250 nan 0.000 0.460 2116 T N 3.402 118.073 114.554 0.195 0.000 2.870 2116 T HA 0.223 4.572 4.350 -0.001 0.000 0.300 2116 T C -0.162 174.629 174.700 0.151 0.000 0.989 2116 T CA -0.534 61.669 62.100 0.171 0.000 1.139 2116 T CB 0.699 69.598 68.868 0.052 0.000 0.920 2116 T HN 0.483 nan 8.240 nan 0.000 0.537 2117 V N -0.182 119.778 119.914 0.076 0.000 3.040 2117 V HA 0.974 5.093 4.120 -0.001 0.000 0.312 2117 V C 0.654 176.740 176.094 -0.013 0.000 1.115 2117 V CA -0.378 61.954 62.300 0.054 0.000 0.998 2117 V CB 1.262 33.060 31.823 -0.041 0.000 1.042 2117 V HN 1.096 nan 8.190 nan 0.000 0.433 2118 G N 0.217 109.064 108.800 0.077 0.000 2.130 2118 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 2118 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 2118 G C -0.289 174.926 174.900 0.524 0.000 0.999 2118 G CA 0.185 45.435 45.100 0.251 0.000 0.686 2118 G HN 1.199 nan 8.290 nan 0.000 0.515 2119 Y N -0.766 119.761 120.300 0.378 0.000 2.683 2119 Y HA 0.350 4.900 4.550 0.000 0.000 0.340 2119 Y C 0.987 177.188 175.900 0.502 0.000 1.245 2119 Y CA 0.511 58.832 58.100 0.369 0.000 1.485 2119 Y CB 0.510 39.105 38.460 0.225 0.000 1.328 2119 Y HN 0.312 nan 8.280 nan 0.000 0.603 2120 W N 3.554 125.077 121.300 0.371 0.000 2.839 2120 W HA 0.330 4.990 4.660 0.001 0.000 0.334 2120 W C -0.551 176.140 176.519 0.286 0.000 1.064 2120 W CA -1.085 56.442 57.345 0.304 0.000 1.236 2120 W CB 2.020 31.604 29.460 0.207 0.000 1.405 2120 W HN 0.515 nan 8.180 nan 0.000 0.478 2121 S N 1.816 117.432 115.700 -0.141 0.000 2.563 2121 S HA -0.029 4.440 4.470 -0.001 0.000 0.284 2121 S C 1.327 175.953 174.600 0.045 0.000 1.331 2121 S CA 1.017 59.153 58.200 -0.106 0.000 1.047 2121 S CB 1.061 64.138 63.200 -0.205 0.000 0.859 2121 S HN 0.524 nan 8.310 nan 0.000 0.514 2122 T N 0.604 115.158 114.554 -0.000 0.000 3.107 2122 T HA 0.133 4.483 4.350 -0.001 0.000 0.249 2122 T C 0.432 175.368 174.700 0.394 0.000 1.096 2122 T CA -0.214 61.943 62.100 0.095 0.000 1.012 2122 T CB -0.275 68.501 68.868 -0.154 0.000 0.977 2122 T HN 0.676 nan 8.240 nan 0.000 0.527 2123 D N 1.292 121.827 120.400 0.225 0.000 2.424 2123 D HA 0.298 4.937 4.640 -0.001 0.000 0.244 2123 D C 1.330 177.735 176.300 0.176 0.000 1.134 2123 D CA 1.395 55.488 54.000 0.156 0.000 0.881 2123 D CB 0.498 41.320 40.800 0.037 0.000 1.191 2123 D HN 0.435 nan 8.370 nan 0.000 0.445 2124 G N 2.581 111.429 108.800 0.081 0.000 2.175 2124 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 2124 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 2124 G C -0.412 174.345 174.900 -0.238 0.000 0.982 2124 G CA 0.256 45.295 45.100 -0.100 0.000 0.641 2124 G HN 0.529 nan 8.290 nan 0.000 0.527 2125 Y N 0.567 121.015 120.300 0.247 0.000 2.485 2125 Y HA 0.619 5.169 4.550 -0.001 0.000 0.345 2125 Y C -0.455 175.617 175.900 0.287 0.000 0.998 2125 Y CA -1.175 57.105 58.100 0.301 0.000 1.059 2125 Y CB 1.860 40.642 38.460 0.537 0.000 1.234 2125 Y HN -0.010 nan 8.280 nan 0.000 0.461 2126 D N 4.051 124.655 120.400 0.341 0.000 2.454 2126 D HA 0.360 4.999 4.640 -0.001 0.000 0.247 2126 D C -1.082 175.364 176.300 0.242 0.000 1.129 2126 D CA 0.068 54.187 54.000 0.198 0.000 0.877 2126 D CB 1.200 42.041 40.800 0.068 0.000 1.082 2126 D HN 0.397 nan 8.370 nan 0.000 0.537 2127 F N 0.025 119.985 119.950 0.017 0.000 2.745 2127 F HA 0.443 4.970 4.527 -0.001 0.000 0.316 2127 F C 0.308 176.142 175.800 0.057 0.000 1.155 2127 F CA -1.122 56.888 58.000 0.016 0.000 0.937 2127 F CB 0.945 39.983 39.000 0.064 0.000 1.361 2127 F HN -0.035 nan 8.300 nan 0.000 0.472 2128 N N -0.948 117.788 118.700 0.061 0.000 2.571 2128 N HA 0.184 4.924 4.740 -0.001 0.000 0.195 2128 N C -1.073 174.447 175.510 0.016 0.000 1.040 2128 N CA 0.795 53.813 53.050 -0.054 0.000 0.890 2128 N CB 0.492 38.993 38.487 0.024 0.000 1.233 2128 N HN 0.638 nan 8.380 nan 0.000 0.435 2129 D N -1.164 119.407 120.400 0.285 0.000 2.602 2129 D HA 0.338 4.978 4.640 -0.001 0.000 0.236 2129 D C -1.541 175.042 176.300 0.473 0.000 1.209 2129 D CA -0.330 53.856 54.000 0.310 0.000 0.831 2129 D CB 2.050 42.950 40.800 0.168 0.000 1.478 2129 D HN 0.028 nan 8.370 nan 0.000 0.438 2130 S N 0.036 115.954 115.700 0.364 0.000 2.563 2130 S HA 0.167 4.637 4.470 -0.001 0.000 0.279 2130 S C -0.219 174.468 174.600 0.145 0.000 1.155 2130 S CA -0.623 57.732 58.200 0.259 0.000 0.928 2130 S CB 1.308 64.704 63.200 0.325 0.000 1.107 2130 S HN 0.353 nan 8.310 nan 0.000 0.462 2131 K N 2.369 122.798 120.400 0.049 0.000 2.525 2131 K HA 0.128 4.448 4.320 -0.001 0.000 0.192 2131 K C 1.542 178.131 176.600 -0.018 0.000 1.029 2131 K CA 0.815 57.105 56.287 0.004 0.000 1.029 2131 K CB -0.028 32.446 32.500 -0.043 0.000 0.814 2131 K HN 0.582 nan 8.250 nan 0.000 0.503 2132 A N 0.825 123.645 122.820 -0.000 0.000 2.218 2132 A HA 0.117 4.436 4.320 -0.001 0.000 0.209 2132 A C 0.676 178.351 177.584 0.151 0.000 1.168 2132 A CA -0.041 51.995 52.037 -0.001 0.000 0.804 2132 A CB -0.031 18.907 19.000 -0.104 0.000 0.834 2132 A HN 0.123 nan 8.150 nan 0.000 0.482 2133 L N 1.271 122.592 121.223 0.163 0.000 2.380 2133 L HA 0.269 4.608 4.340 -0.001 0.000 0.273 2133 L C 0.068 176.995 176.870 0.095 0.000 1.138 2133 L CA -0.226 54.696 54.840 0.136 0.000 0.832 2133 L CB 0.504 42.637 42.059 0.124 0.000 1.124 2133 L HN 0.186 nan 8.230 nan 0.000 0.454 2134 R N 3.426 123.985 120.500 0.098 0.000 2.472 2134 R HA 0.148 4.488 4.340 -0.001 0.000 0.294 2134 R C -0.295 176.017 176.300 0.019 0.000 1.243 2134 R CA -0.810 55.337 56.100 0.079 0.000 1.023 2134 R CB 0.702 31.105 30.300 0.173 0.000 1.157 2134 R HN 0.638 nan 8.270 nan 0.000 0.530 2135 N N 1.393 120.095 118.700 0.003 0.000 2.727 2135 N HA -0.252 4.488 4.740 -0.001 0.000 0.249 2135 N C 0.766 176.259 175.510 -0.028 0.000 1.048 2135 N CA 1.754 54.792 53.050 -0.020 0.000 0.714 2135 N CB -0.893 37.570 38.487 -0.040 0.000 0.959 2135 N HN 1.030 nan 8.380 nan 0.000 0.544 2136 G N -1.466 107.321 108.800 -0.021 0.000 2.225 2136 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 2136 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 2136 G C 0.076 174.930 174.900 -0.076 0.000 0.988 2136 G CA 0.708 45.781 45.100 -0.045 0.000 0.625 2136 G HN 0.742 nan 8.290 nan 0.000 0.527 2137 K N -0.076 120.301 120.400 -0.037 0.000 2.203 2137 K HA 0.669 4.989 4.320 -0.001 0.000 0.251 2137 K C -0.326 176.337 176.600 0.106 0.000 0.944 2137 K CA -1.040 55.244 56.287 -0.006 0.000 0.829 2137 K CB 0.631 33.163 32.500 0.054 0.000 1.125 2137 K HN -0.093 nan 8.250 nan 0.000 0.430 2138 F N 2.386 122.444 119.950 0.181 0.000 2.471 2138 F HA 0.003 4.530 4.527 -0.000 0.000 0.353 2138 F C 1.455 177.368 175.800 0.189 0.000 1.113 2138 F CA -0.234 57.830 58.000 0.107 0.000 1.262 2138 F CB 0.990 40.005 39.000 0.025 0.000 1.146 2138 F HN 0.285 nan 8.300 nan 0.000 0.578 2139 V N 2.496 122.563 119.914 0.255 0.000 2.913 2139 V HA 0.139 4.259 4.120 -0.001 0.000 0.260 2139 V C 0.872 176.907 176.094 -0.099 0.000 1.098 2139 V CA 1.853 64.140 62.300 -0.020 0.000 1.121 2139 V CB -0.728 30.965 31.823 -0.217 0.000 0.714 2139 V HN 0.876 nan 8.190 nan 0.000 0.487 2140 G N -1.295 107.528 108.800 0.038 0.000 2.554 2140 G HA2 0.423 4.382 3.960 -0.001 0.000 0.306 2140 G HA3 0.423 4.382 3.960 -0.001 0.000 0.306 2140 G C -1.613 173.126 174.900 -0.267 0.000 1.320 2140 G CA -0.491 44.637 45.100 0.047 0.000 0.800 2140 G HN 0.118 nan 8.290 nan 0.000 0.481 2141 L N 1.222 121.912 121.223 -0.889 0.000 2.513 2141 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 2141 L C 0.696 176.972 176.870 -0.990 0.000 1.187 2141 L CA 0.061 54.001 54.840 -1.501 0.000 0.895 2141 L CB 0.312 40.913 42.059 -2.430 0.000 1.147 2141 L HN 0.909 nan 8.230 nan 0.000 0.483 2142 A N 7.309 129.584 122.820 -0.910 0.000 2.258 2142 A HA 0.647 4.967 4.320 -0.001 0.000 0.316 2142 A C -0.732 176.674 177.584 -0.297 0.000 1.279 2142 A CA -0.581 50.996 52.037 -0.766 0.000 0.876 2142 A CB 0.097 18.309 19.000 -1.314 0.000 1.170 2142 A HN 0.737 nan 8.150 nan 0.000 0.520 2143 L N 1.921 123.003 121.223 -0.236 0.000 2.334 2143 L HA 0.537 4.876 4.340 -0.001 0.000 0.273 2143 L C -0.589 176.328 176.870 0.078 0.000 1.013 2143 L CA -0.744 54.072 54.840 -0.041 0.000 0.816 2143 L CB 2.022 44.027 42.059 -0.090 0.000 1.278 2143 L HN 0.643 nan 8.230 nan 0.000 0.431 2144 D N 1.589 122.083 120.400 0.157 0.000 2.358 2144 D HA 0.121 4.760 4.640 -0.001 0.000 0.253 2144 D C 0.306 176.668 176.300 0.103 0.000 1.288 2144 D CA -0.241 53.872 54.000 0.188 0.000 0.950 2144 D CB 1.272 42.237 40.800 0.274 0.000 1.197 2144 D HN 0.443 nan 8.370 nan 0.000 0.550 2145 E N 1.458 121.702 120.200 0.073 0.000 2.427 2145 E HA -0.042 4.307 4.350 -0.001 0.000 0.196 2145 E C 0.460 177.090 176.600 0.050 0.000 1.028 2145 E CA 0.465 56.894 56.400 0.047 0.000 0.864 2145 E CB 0.638 30.358 29.700 0.033 0.000 0.813 2145 E HN 0.550 nan 8.360 nan 0.000 0.514 2146 D N 0.349 120.790 120.400 0.068 0.000 2.240 2146 D HA 0.003 4.642 4.640 -0.001 0.000 0.206 2146 D C 1.217 177.547 176.300 0.050 0.000 0.963 2146 D CA 0.576 54.614 54.000 0.063 0.000 0.863 2146 D CB 0.231 41.082 40.800 0.085 0.000 0.973 2146 D HN 0.155 nan 8.370 nan 0.000 0.501 2147 N N -0.052 118.679 118.700 0.053 0.000 2.297 2147 N HA 0.049 4.788 4.740 -0.001 0.000 0.208 2147 N C 0.290 175.815 175.510 0.025 0.000 1.176 2147 N CA 0.147 53.217 53.050 0.032 0.000 0.882 2147 N CB 0.955 39.455 38.487 0.022 0.000 1.134 2147 N HN 0.148 nan 8.380 nan 0.000 0.489 2148 Q N 0.596 120.418 119.800 0.038 0.000 2.215 2148 Q HA 0.203 4.542 4.340 -0.001 0.000 0.337 2148 Q C 0.658 176.675 176.000 0.027 0.000 0.887 2148 Q CA -0.147 55.671 55.803 0.025 0.000 1.134 2148 Q CB 0.776 29.526 28.738 0.020 0.000 1.303 2148 Q HN 0.176 nan 8.270 nan 0.000 0.421 2149 S N 0.419 116.134 115.700 0.025 0.000 2.419 2149 S HA -0.190 4.279 4.470 -0.001 0.000 0.233 2149 S C 1.494 176.100 174.600 0.010 0.000 1.016 2149 S CA 1.572 59.783 58.200 0.018 0.000 0.974 2149 S CB -0.151 63.058 63.200 0.016 0.000 0.786 2149 S HN 0.560 nan 8.310 nan 0.000 0.492 2150 D N 1.578 121.983 120.400 0.009 0.000 2.348 2150 D HA -0.050 4.590 4.640 -0.001 0.000 0.216 2150 D C 1.613 177.918 176.300 0.009 0.000 0.970 2150 D CA 0.483 54.487 54.000 0.007 0.000 0.889 2150 D CB -0.288 40.514 40.800 0.005 0.000 0.912 2150 D HN 0.511 nan 8.370 nan 0.000 0.524 2151 L N -0.147 121.084 121.223 0.013 0.000 2.638 2151 L HA 0.092 4.431 4.340 -0.001 0.000 0.232 2151 L C 2.176 179.062 176.870 0.027 0.000 1.099 2151 L CA 0.125 54.978 54.840 0.022 0.000 0.883 2151 L CB -0.072 41.999 42.059 0.020 0.000 1.136 2151 L HN -0.102 nan 8.230 nan 0.000 0.492 2152 T N 0.030 114.590 114.554 0.010 0.000 2.635 2152 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 2152 T C 1.382 176.067 174.700 -0.025 0.000 1.040 2152 T CA 1.904 63.995 62.100 -0.014 0.000 1.156 2152 T CB -0.179 68.676 68.868 -0.022 0.000 0.863 2152 T HN 0.319 nan 8.240 nan 0.000 0.430 2153 D N 0.760 121.151 120.400 -0.016 0.000 2.104 2153 D HA -0.114 4.526 4.640 -0.001 0.000 0.194 2153 D C 1.986 178.286 176.300 -0.001 0.000 0.994 2153 D CA 1.298 55.287 54.000 -0.018 0.000 0.830 2153 D CB -0.544 40.248 40.800 -0.013 0.000 0.959 2153 D HN 0.404 nan 8.370 nan 0.000 0.452 2154 D N 0.231 120.644 120.400 0.022 0.000 2.117 2154 D HA -0.081 4.558 4.640 -0.001 0.000 0.198 2154 D C 2.101 178.456 176.300 0.093 0.000 0.982 2154 D CA 0.786 54.816 54.000 0.050 0.000 0.828 2154 D CB 0.182 41.016 40.800 0.057 0.000 0.967 2154 D HN -0.005 nan 8.370 nan 0.000 0.464 2155 R N -0.217 120.340 120.500 0.095 0.000 2.081 2155 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 2155 R C 2.489 178.802 176.300 0.022 0.000 1.131 2155 R CA 1.155 57.336 56.100 0.135 0.000 0.960 2155 R CB -0.287 30.047 30.300 0.056 0.000 0.856 2155 R HN 0.333 nan 8.270 nan 0.000 0.436 2156 I N 0.885 121.433 120.570 -0.037 0.000 2.226 2156 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 2156 I C 2.072 178.201 176.117 0.021 0.000 1.100 2156 I CA 1.433 62.712 61.300 -0.033 0.000 1.374 2156 I CB -0.208 37.742 38.000 -0.082 0.000 1.057 2156 I HN 0.138 nan 8.210 nan 0.000 0.413 2157 K N 0.140 120.547 120.400 0.013 0.000 2.057 2157 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 2157 K C 2.359 178.985 176.600 0.043 0.000 1.049 2157 K CA 1.709 57.994 56.287 -0.004 0.000 0.931 2157 K CB -0.278 32.223 32.500 0.002 0.000 0.714 2157 K HN 0.167 nan 8.250 nan 0.000 0.440 2158 S N 0.161 115.948 115.700 0.145 0.000 2.368 2158 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 2158 S C 1.681 176.470 174.600 0.315 0.000 1.029 2158 S CA 0.888 59.230 58.200 0.238 0.000 0.988 2158 S CB -0.260 63.170 63.200 0.383 0.000 0.838 2158 S HN 0.502 nan 8.310 nan 0.000 0.462 2159 W N 1.847 123.201 121.300 0.090 0.000 2.381 2159 W HA -0.026 4.634 4.660 -0.001 0.000 0.301 2159 W C 2.095 178.573 176.519 -0.069 0.000 1.205 2159 W CA 1.084 58.444 57.345 0.025 0.000 1.285 2159 W CB -0.749 28.558 29.460 -0.255 0.000 1.133 2159 W HN 0.113 nan 8.180 nan 0.000 0.521 2160 V N 0.995 120.843 119.914 -0.109 0.000 2.407 2160 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 2160 V C 2.460 178.304 176.094 -0.415 0.000 1.055 2160 V CA 2.058 64.055 62.300 -0.505 0.000 1.049 2160 V CB -1.623 29.783 31.823 -0.696 0.000 0.662 2160 V HN 0.253 nan 8.190 nan 0.000 0.455 2161 A N -0.695 122.003 122.820 -0.203 0.000 1.902 2161 A HA -0.311 4.009 4.320 -0.001 0.000 0.217 2161 A C 2.262 179.793 177.584 -0.089 0.000 1.181 2161 A CA 2.112 54.077 52.037 -0.121 0.000 0.623 2161 A CB -0.545 18.430 19.000 -0.041 0.000 0.818 2161 A HN 0.608 nan 8.150 nan 0.000 0.443 2162 Q N -0.323 119.441 119.800 -0.060 0.000 2.050 2162 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 2162 Q C 1.985 177.877 176.000 -0.180 0.000 0.980 2162 Q CA 1.607 57.382 55.803 -0.047 0.000 0.840 2162 Q CB -0.239 28.549 28.738 0.083 0.000 0.898 2162 Q HN 0.679 nan 8.270 nan 0.000 0.424 2163 L N 0.322 121.326 121.223 -0.364 0.000 2.093 2163 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 2163 L C 2.482 179.250 176.870 -0.169 0.000 1.085 2163 L CA 1.188 55.731 54.840 -0.496 0.000 0.755 2163 L CB -0.339 41.352 42.059 -0.613 0.000 0.904 2163 L HN 0.189 nan 8.230 nan 0.000 0.435 2164 K N -0.405 119.993 120.400 -0.003 0.000 2.097 2164 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 2164 K C 2.298 178.933 176.600 0.057 0.000 1.049 2164 K CA 1.477 57.838 56.287 0.124 0.000 0.933 2164 K CB -0.068 32.472 32.500 0.068 0.000 0.717 2164 K HN 0.181 nan 8.250 nan 0.000 0.442 2165 S N 1.158 116.857 115.700 -0.002 0.000 2.357 2165 S HA -0.104 4.365 4.470 -0.001 0.000 0.221 2165 S C 1.734 176.345 174.600 0.017 0.000 1.031 2165 S CA 1.089 59.296 58.200 0.011 0.000 0.982 2165 S CB -0.078 63.125 63.200 0.004 0.000 0.853 2165 S HN 0.323 nan 8.310 nan 0.000 0.458 2166 E N 0.055 120.229 120.200 -0.043 0.000 2.150 2166 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 2166 E C 1.295 177.929 176.600 0.056 0.000 0.985 2166 E CA 0.806 57.184 56.400 -0.038 0.000 0.814 2166 E CB -0.131 29.489 29.700 -0.133 0.000 0.752 2166 E HN 0.404 nan 8.360 nan 0.000 0.466 2167 F N 0.010 119.969 119.950 0.016 0.000 2.615 2167 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 2167 F C 1.627 177.404 175.800 -0.039 0.000 1.124 2167 F CA 0.874 58.868 58.000 -0.010 0.000 1.451 2167 F CB 0.009 38.888 39.000 -0.203 0.000 1.103 2167 F HN 0.031 nan 8.300 nan 0.000 0.569 2168 G N 1.261 110.155 108.800 0.157 0.000 2.248 2168 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 2168 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 2168 G C 0.135 175.052 174.900 0.030 0.000 1.082 2168 G CA 0.064 45.220 45.100 0.094 0.000 0.863 2168 G HN 0.275 nan 8.290 nan 0.000 0.495 2169 L N 0.000 121.234 121.223 0.018 0.000 2.949 2169 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 2169 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 2169 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2169 L HN 0.000 nan 8.230 nan 0.000 0.502