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 1914_1_A DATA FIRST_RESID 2001 DATA SEQUENCE MVLLESEQFL TELTRLFQKC RSSGSVFITL KKYDXXXXXX XXXXXXEGLE DATA SEQUENCE PAENKCLLRA TDGKRKISTV VSSKEVNKFQ MAYSNLLRAN MDGLKKRXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2001 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.320 176.300 0.033 0.000 1.140 2001 M CA 0.000 55.319 55.300 0.032 0.000 0.988 2001 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2002 V N 2.683 122.624 119.914 0.045 0.000 2.610 2002 V HA 0.423 4.543 4.120 -0.001 0.000 0.298 2002 V C -1.220 174.905 176.094 0.052 0.000 1.067 2002 V CA -0.679 61.648 62.300 0.044 0.000 0.894 2002 V CB 1.785 33.639 31.823 0.052 0.000 1.015 2002 V HN 0.688 nan 8.190 nan 0.000 0.432 2003 L N 6.339 127.576 121.223 0.022 0.000 2.360 2003 L HA 0.503 4.842 4.340 -0.001 0.000 0.276 2003 L C -0.289 176.594 176.870 0.022 0.000 1.121 2003 L CA 0.902 55.740 54.840 -0.003 0.000 0.845 2003 L CB 0.397 42.437 42.059 -0.033 0.000 1.143 2003 L HN 0.501 nan 8.230 nan 0.000 0.452 2004 L N 2.281 123.528 121.223 0.040 0.000 2.256 2004 L HA 0.572 4.911 4.340 -0.001 0.000 0.261 2004 L C -0.257 176.639 176.870 0.042 0.000 1.022 2004 L CA -1.144 53.742 54.840 0.077 0.000 0.828 2004 L CB 1.735 43.902 42.059 0.180 0.000 1.374 2004 L HN 0.397 nan 8.230 nan 0.000 0.436 2005 E N -0.488 119.754 120.200 0.070 0.000 2.342 2005 E HA 0.193 4.542 4.350 -0.001 0.000 0.257 2005 E C 0.640 177.310 176.600 0.117 0.000 1.150 2005 E CA 0.076 56.508 56.400 0.054 0.000 0.926 2005 E CB 1.534 31.268 29.700 0.056 0.000 1.074 2005 E HN 0.484 nan 8.360 nan 0.000 0.449 2006 S N 1.030 116.789 115.700 0.098 0.000 2.369 2006 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 2006 S C 1.411 176.225 174.600 0.357 0.000 1.043 2006 S CA 1.685 60.024 58.200 0.230 0.000 1.074 2006 S CB -0.262 63.073 63.200 0.225 0.000 0.962 2006 S HN 0.543 nan 8.310 nan 0.000 0.433 2007 E N 0.035 120.371 120.200 0.225 0.000 2.208 2007 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 2007 E C 2.222 178.914 176.600 0.153 0.000 0.988 2007 E CA 0.651 57.156 56.400 0.174 0.000 0.828 2007 E CB -0.100 29.666 29.700 0.110 0.000 0.763 2007 E HN 0.388 nan 8.360 nan 0.000 0.478 2008 Q N 0.155 120.047 119.800 0.153 0.000 2.172 2008 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 2008 Q C 1.705 177.798 176.000 0.154 0.000 0.964 2008 Q CA 0.982 56.858 55.803 0.121 0.000 0.855 2008 Q CB -0.253 28.546 28.738 0.102 0.000 0.918 2008 Q HN 0.245 nan 8.270 nan 0.000 0.444 2009 F N -0.106 119.898 119.950 0.090 0.000 2.128 2009 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 2009 F C 1.425 177.304 175.800 0.132 0.000 1.100 2009 F CA 1.192 59.257 58.000 0.107 0.000 1.260 2009 F CB -0.141 38.939 39.000 0.133 0.000 1.009 2009 F HN 0.082 nan 8.300 nan 0.000 0.476 2010 L N 0.160 121.502 121.223 0.200 0.000 2.127 2010 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 2010 L C 2.530 179.379 176.870 -0.034 0.000 1.089 2010 L CA 1.830 56.710 54.840 0.067 0.000 0.757 2010 L CB -1.268 40.863 42.059 0.120 0.000 0.899 2010 L HN 0.383 nan 8.230 nan 0.000 0.434 2011 T N -3.936 110.609 114.554 -0.015 0.000 2.942 2011 T HA -0.145 4.205 4.350 -0.001 0.000 0.265 2011 T C 1.689 176.354 174.700 -0.058 0.000 1.062 2011 T CA 0.956 63.043 62.100 -0.022 0.000 1.139 2011 T CB -0.022 68.848 68.868 0.004 0.000 0.883 2011 T HN 0.140 nan 8.240 nan 0.000 0.468 2012 E N 0.634 120.769 120.200 -0.107 0.000 2.158 2012 E HA 0.086 4.436 4.350 -0.001 0.000 0.191 2012 E C 1.852 178.329 176.600 -0.204 0.000 0.982 2012 E CA 0.325 56.645 56.400 -0.132 0.000 0.823 2012 E CB -0.480 29.145 29.700 -0.126 0.000 0.766 2012 E HN 0.418 nan 8.360 nan 0.000 0.468 2013 L N 0.109 121.126 121.223 -0.343 0.000 2.044 2013 L HA -0.075 4.265 4.340 -0.001 0.000 0.205 2013 L C 2.092 178.911 176.870 -0.085 0.000 1.075 2013 L CA 2.112 56.745 54.840 -0.345 0.000 0.747 2013 L CB -1.039 40.758 42.059 -0.438 0.000 0.903 2013 L HN 0.115 nan 8.230 nan 0.000 0.435 2014 T N -0.181 114.375 114.554 0.004 0.000 2.699 2014 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 2014 T C 1.978 176.718 174.700 0.068 0.000 1.036 2014 T CA 1.812 63.968 62.100 0.093 0.000 1.147 2014 T CB -0.285 68.595 68.868 0.019 0.000 0.862 2014 T HN 0.350 nan 8.240 nan 0.000 0.446 2015 R N 0.377 120.877 120.500 -0.001 0.000 2.120 2015 R HA 0.080 4.420 4.340 -0.001 0.000 0.234 2015 R C 2.444 178.740 176.300 -0.008 0.000 1.123 2015 R CA 0.816 56.912 56.100 -0.006 0.000 0.975 2015 R CB -0.455 29.832 30.300 -0.022 0.000 0.866 2015 R HN 0.379 nan 8.270 nan 0.000 0.446 2016 L N -0.612 120.580 121.223 -0.051 0.000 2.027 2016 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 2016 L C 2.099 178.940 176.870 -0.048 0.000 1.074 2016 L CA 1.235 56.019 54.840 -0.093 0.000 0.745 2016 L CB -0.390 41.542 42.059 -0.212 0.000 0.898 2016 L HN 0.084 nan 8.230 nan 0.000 0.433 2017 F N 0.526 120.453 119.950 -0.038 0.000 2.126 2017 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 2017 F C 2.753 178.520 175.800 -0.054 0.000 1.096 2017 F CA 1.438 59.417 58.000 -0.034 0.000 1.255 2017 F CB -0.544 38.408 39.000 -0.080 0.000 0.997 2017 F HN 0.102 nan 8.300 nan 0.000 0.479 2018 Q N -0.309 119.572 119.800 0.135 0.000 2.119 2018 Q HA -0.208 4.132 4.340 -0.001 0.000 0.201 2018 Q C 2.145 178.159 176.000 0.023 0.000 0.972 2018 Q CA 1.402 57.229 55.803 0.039 0.000 0.847 2018 Q CB -0.160 28.587 28.738 0.015 0.000 0.903 2018 Q HN 0.307 nan 8.270 nan 0.000 0.433 2019 K N -0.441 119.975 120.400 0.027 0.000 2.432 2019 K HA -0.014 4.306 4.320 -0.001 0.000 0.196 2019 K C -0.060 176.556 176.600 0.025 0.000 1.038 2019 K CA 0.498 56.795 56.287 0.018 0.000 0.986 2019 K CB 0.334 32.840 32.500 0.009 0.000 0.782 2019 K HN 0.182 nan 8.250 nan 0.000 0.485 2020 C N 0.741 120.067 119.300 0.042 0.000 2.429 2020 C HA 0.403 4.862 4.460 -0.001 0.000 0.310 2020 C C 1.214 176.248 174.990 0.074 0.000 1.446 2020 C CA -0.786 58.263 59.018 0.051 0.000 1.747 2020 C CB -1.021 26.749 27.740 0.050 0.000 2.865 2020 C HN 0.430 nan 8.230 nan 0.000 0.554 2021 R N 1.120 121.651 120.500 0.051 0.000 2.167 2021 R HA -0.016 4.324 4.340 -0.001 0.000 0.201 2021 R C 2.296 178.679 176.300 0.138 0.000 1.024 2021 R CA 1.246 57.388 56.100 0.070 0.000 1.053 2021 R CB 0.146 30.421 30.300 -0.041 0.000 0.987 2021 R HN 0.589 nan 8.270 nan 0.000 0.493 2022 S N -0.747 114.996 115.700 0.071 0.000 2.470 2022 S HA 0.052 4.522 4.470 -0.001 0.000 0.225 2022 S C 0.545 175.167 174.600 0.037 0.000 1.006 2022 S CA 0.260 58.492 58.200 0.054 0.000 0.934 2022 S CB 0.233 63.453 63.200 0.033 0.000 0.778 2022 S HN 0.229 nan 8.310 nan 0.000 0.517 2023 S N -1.357 114.365 115.700 0.036 0.000 2.622 2023 S HA 0.611 5.081 4.470 -0.001 0.000 0.275 2023 S C -0.158 174.451 174.600 0.015 0.000 1.112 2023 S CA -0.354 57.856 58.200 0.018 0.000 0.837 2023 S CB 0.708 63.916 63.200 0.014 0.000 1.082 2023 S HN 1.879 nan 8.310 nan 0.000 0.456 2024 G N 0.793 109.593 108.800 0.001 0.000 2.685 2024 G HA2 0.373 4.333 3.960 -0.001 0.000 0.387 2024 G HA3 0.373 4.333 3.960 -0.001 0.000 0.387 2024 G C -0.492 174.382 174.900 -0.043 0.000 1.324 2024 G CA -0.272 44.828 45.100 0.001 0.000 0.878 2024 G HN 2.182 nan 8.290 nan 0.000 0.527 2025 S N -1.878 113.781 115.700 -0.069 0.000 2.595 2025 S HA 0.773 5.243 4.470 -0.001 0.000 0.281 2025 S C -0.676 173.797 174.600 -0.211 0.000 1.117 2025 S CA -0.576 57.501 58.200 -0.206 0.000 0.873 2025 S CB 2.345 65.288 63.200 -0.428 0.000 1.108 2025 S HN 1.481 nan 8.310 nan 0.000 0.477 2026 V N 2.276 122.048 119.914 -0.236 0.000 2.384 2026 V HA 0.513 4.633 4.120 -0.001 0.000 0.287 2026 V C -1.290 174.650 176.094 -0.256 0.000 1.020 2026 V CA -0.429 61.737 62.300 -0.224 0.000 0.850 2026 V CB 0.399 31.965 31.823 -0.427 0.000 0.987 2026 V HN 0.797 nan 8.190 nan 0.000 0.436 2027 F N 5.054 124.994 119.950 -0.016 0.000 2.450 2027 F HA 0.673 5.199 4.527 -0.000 0.000 0.332 2027 F C 0.204 176.038 175.800 0.056 0.000 1.093 2027 F CA -0.636 57.391 58.000 0.044 0.000 1.003 2027 F CB 1.542 40.576 39.000 0.057 0.000 1.151 2027 F HN 0.222 nan 8.300 nan 0.000 0.474 2028 I N 2.262 123.015 120.570 0.306 0.000 2.478 2028 I HA 0.324 4.494 4.170 -0.001 0.000 0.287 2028 I C -0.720 175.589 176.117 0.320 0.000 1.042 2028 I CA -0.619 60.861 61.300 0.300 0.000 1.067 2028 I CB 2.246 40.435 38.000 0.315 0.000 1.233 2028 I HN 0.601 nan 8.210 nan 0.000 0.431 2029 T N 4.078 118.789 114.554 0.262 0.000 2.829 2029 T HA 0.752 5.102 4.350 -0.001 0.000 0.280 2029 T C -0.867 173.926 174.700 0.155 0.000 0.999 2029 T CA -0.715 61.510 62.100 0.209 0.000 0.983 2029 T CB 2.225 71.180 68.868 0.145 0.000 0.968 2029 T HN 0.312 nan 8.240 nan 0.000 0.446 2030 L N 1.510 122.807 121.223 0.124 0.000 2.362 2030 L HA 0.906 5.245 4.340 -0.001 0.000 0.271 2030 L C -0.675 176.206 176.870 0.018 0.000 1.002 2030 L CA -0.532 54.320 54.840 0.019 0.000 0.818 2030 L CB 1.775 43.788 42.059 -0.075 0.000 1.298 2030 L HN 1.014 nan 8.230 nan 0.000 0.420 2031 K N 2.699 123.097 120.400 -0.003 0.000 2.589 2031 K HA 0.318 4.637 4.320 -0.001 0.000 0.265 2031 K C -1.267 175.364 176.600 0.052 0.000 0.935 2031 K CA -0.822 55.491 56.287 0.043 0.000 0.850 2031 K CB 1.425 33.961 32.500 0.060 0.000 1.372 2031 K HN 0.480 nan 8.250 nan 0.000 0.420 2032 K N 2.207 122.660 120.400 0.089 0.000 2.414 2032 K HA 0.034 4.353 4.320 -0.001 0.000 0.272 2032 K C -0.983 175.696 176.600 0.132 0.000 0.993 2032 K CA 0.372 56.715 56.287 0.094 0.000 0.964 2032 K CB 0.393 32.943 32.500 0.084 0.000 0.925 2032 K HN 0.565 nan 8.250 nan 0.000 0.487 2033 Y N 1.133 121.412 120.300 -0.035 0.000 2.504 2033 Y HA 0.220 4.770 4.550 -0.000 0.000 0.344 2033 Y C -0.701 175.175 175.900 -0.040 0.000 1.023 2033 Y CA -1.060 57.016 58.100 -0.041 0.000 1.020 2033 Y CB 1.655 40.080 38.460 -0.058 0.000 1.282 2033 Y HN 0.610 nan 8.280 nan 0.000 0.454 2048 G N -0.410 108.387 108.800 -0.004 0.000 2.229 2048 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.189 2048 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.189 2048 G C 0.007 174.904 174.900 -0.004 0.000 1.000 2048 G CA -0.137 44.961 45.100 -0.003 0.000 0.663 2048 G HN 0.784 nan 8.290 nan 0.000 0.493 2049 L N -0.314 120.906 121.223 -0.005 0.000 3.472 2049 L HA -0.090 4.250 4.340 -0.001 0.000 0.596 2049 L C -0.220 176.646 176.870 -0.006 0.000 1.310 2049 L CA 0.747 55.584 54.840 -0.006 0.000 0.966 2049 L CB -1.942 40.113 42.059 -0.006 0.000 1.626 2049 L HN 0.242 nan 8.230 nan 0.000 0.865 2050 E N 1.866 122.063 120.200 -0.006 0.000 2.283 2050 E HA 0.371 4.721 4.350 -0.001 0.000 0.278 2050 E C -1.067 175.529 176.600 -0.007 0.000 1.027 2050 E CA -1.944 54.452 56.400 -0.006 0.000 0.843 2050 E CB 0.710 30.407 29.700 -0.005 0.000 1.062 2050 E HN 0.176 nan 8.360 nan 0.000 0.401 2051 P HA 0.013 nan 4.420 nan 0.000 0.261 2051 P C 0.253 177.548 177.300 -0.010 0.000 1.297 2051 P CA 0.979 64.074 63.100 -0.009 0.000 0.757 2051 P CB 0.197 31.893 31.700 -0.007 0.000 1.149 2052 A N -0.617 122.198 122.820 -0.009 0.000 1.261 2052 A HA -0.218 4.101 4.320 -0.001 0.000 0.210 2052 A C -0.183 177.397 177.584 -0.006 0.000 0.705 2052 A CA 0.519 52.550 52.037 -0.010 0.000 1.101 2052 A CB -1.840 17.151 19.000 -0.015 0.000 1.469 2052 A HN 0.284 nan 8.150 nan 0.000 0.723 2053 E N -0.952 119.245 120.200 -0.005 0.000 7.455 2053 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 2053 E C -1.151 175.454 176.600 0.007 0.000 0.902 2053 E CA 0.265 56.665 56.400 0.000 0.000 1.685 2053 E CB -1.148 28.555 29.700 0.004 0.000 0.894 2053 E HN 0.620 nan 8.360 nan 0.000 0.268 2054 N N 2.743 121.445 118.700 0.003 0.000 2.514 2054 N HA 0.348 5.088 4.740 -0.001 0.000 0.277 2054 N C -0.540 174.978 175.510 0.014 0.000 1.126 2054 N CA 0.331 53.387 53.050 0.010 0.000 0.978 2054 N CB 0.884 39.373 38.487 0.003 0.000 1.106 2054 N HN 0.307 nan 8.380 nan 0.000 0.461 2055 K N 0.313 120.741 120.400 0.047 0.000 2.499 2055 K HA 0.605 4.925 4.320 -0.001 0.000 0.277 2055 K C -1.189 175.432 176.600 0.035 0.000 1.025 2055 K CA -0.800 55.507 56.287 0.034 0.000 0.900 2055 K CB 1.494 34.046 32.500 0.086 0.000 1.494 2055 K HN 0.684 nan 8.250 nan 0.000 0.442 2056 C N -0.269 118.990 119.300 -0.070 0.000 2.686 2056 C HA 0.678 5.138 4.460 -0.001 0.000 0.318 2056 C C -1.134 173.726 174.990 -0.218 0.000 1.160 2056 C CA -1.073 57.890 59.018 -0.091 0.000 1.396 2056 C CB 0.219 27.885 27.740 -0.123 0.000 1.924 2056 C HN 0.790 nan 8.230 nan 0.000 0.471 2057 L N 3.358 124.472 121.223 -0.180 0.000 2.292 2057 L HA 0.775 5.115 4.340 -0.001 0.000 0.284 2057 L C -0.713 176.024 176.870 -0.222 0.000 1.065 2057 L CA -0.360 54.318 54.840 -0.269 0.000 0.806 2057 L CB 1.181 43.117 42.059 -0.205 0.000 1.175 2057 L HN 0.839 nan 8.230 nan 0.000 0.431 2058 L N 6.134 127.163 121.223 -0.324 0.000 2.319 2058 L HA 0.582 4.922 4.340 -0.001 0.000 0.281 2058 L C -0.480 176.267 176.870 -0.204 0.000 1.005 2058 L CA -0.017 54.650 54.840 -0.288 0.000 0.828 2058 L CB 0.910 42.652 42.059 -0.529 0.000 1.227 2058 L HN 0.653 nan 8.230 nan 0.000 0.415 2059 R N 3.227 123.742 120.500 0.025 0.000 2.778 2059 R HA 0.979 5.318 4.340 -0.001 0.000 0.277 2059 R C -1.164 175.295 176.300 0.265 0.000 0.977 2059 R CA -0.989 55.194 56.100 0.140 0.000 0.950 2059 R CB 2.134 32.483 30.300 0.083 0.000 1.165 2059 R HN 0.679 nan 8.270 nan 0.000 0.474 2060 A N 0.867 123.853 122.820 0.276 0.000 2.594 2060 A HA 0.753 5.072 4.320 -0.001 0.000 0.295 2060 A C -1.121 176.541 177.584 0.130 0.000 1.071 2060 A CA -0.571 51.592 52.037 0.210 0.000 0.685 2060 A CB 2.307 21.414 19.000 0.178 0.000 1.285 2060 A HN 0.578 nan 8.150 nan 0.000 0.405 2061 T N 0.626 115.254 114.554 0.123 0.000 2.821 2061 T HA 0.547 4.896 4.350 -0.001 0.000 0.306 2061 T C -1.059 173.719 174.700 0.129 0.000 1.313 2061 T CA -0.024 62.140 62.100 0.106 0.000 1.012 2061 T CB 1.735 70.666 68.868 0.104 0.000 1.298 2061 T HN 0.771 nan 8.240 nan 0.000 0.502 2062 D N -0.970 119.485 120.400 0.092 0.000 2.535 2062 D HA 0.314 4.953 4.640 -0.001 0.000 0.229 2062 D C 1.330 177.698 176.300 0.113 0.000 1.238 2062 D CA 0.325 54.375 54.000 0.085 0.000 0.824 2062 D CB 0.136 40.947 40.800 0.018 0.000 1.045 2062 D HN 1.014 nan 8.370 nan 0.000 0.500 2063 G N 1.191 110.066 108.800 0.125 0.000 2.258 2063 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.233 2063 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.233 2063 G C 1.094 176.023 174.900 0.049 0.000 1.006 2063 G CA 0.516 45.670 45.100 0.090 0.000 0.620 2063 G HN 0.444 nan 8.290 nan 0.000 0.511 2064 K N -0.599 119.826 120.400 0.042 0.000 2.354 2064 K HA 0.251 4.571 4.320 -0.001 0.000 0.210 2064 K C 1.202 177.817 176.600 0.024 0.000 1.184 2064 K CA 0.115 56.419 56.287 0.028 0.000 0.880 2064 K CB 0.567 33.081 32.500 0.024 0.000 1.328 2064 K HN 0.212 nan 8.250 nan 0.000 0.466 2065 R N 2.369 122.882 120.500 0.023 0.000 2.288 2065 R HA 0.206 4.545 4.340 -0.001 0.000 0.326 2065 R C -1.240 175.076 176.300 0.025 0.000 0.959 2065 R CA -0.353 55.759 56.100 0.020 0.000 0.834 2065 R CB 0.772 31.079 30.300 0.011 0.000 1.157 2065 R HN -0.079 nan 8.270 nan 0.000 0.470 2066 K N 6.604 127.026 120.400 0.035 0.000 2.276 2066 K HA 0.295 4.615 4.320 -0.001 0.000 0.285 2066 K C -0.007 176.634 176.600 0.068 0.000 1.062 2066 K CA -0.332 55.986 56.287 0.051 0.000 0.918 2066 K CB 0.941 33.465 32.500 0.040 0.000 1.055 2066 K HN 0.588 nan 8.250 nan 0.000 0.477 2067 I N -1.164 119.473 120.570 0.111 0.000 2.934 2067 I HA 0.625 4.795 4.170 -0.001 0.000 0.306 2067 I C -0.557 175.727 176.117 0.277 0.000 1.110 2067 I CA -0.737 60.669 61.300 0.177 0.000 1.019 2067 I CB 2.445 40.541 38.000 0.160 0.000 1.227 2067 I HN 0.586 nan 8.210 nan 0.000 0.434 2068 S N 1.807 117.657 115.700 0.249 0.000 2.625 2068 S HA 0.824 5.294 4.470 -0.001 0.000 0.271 2068 S C -0.726 173.792 174.600 -0.138 0.000 1.161 2068 S CA -0.615 57.614 58.200 0.048 0.000 0.820 2068 S CB 1.991 65.172 63.200 -0.032 0.000 1.137 2068 S HN 1.044 nan 8.310 nan 0.000 0.470 2069 T N -0.101 114.179 114.554 -0.456 0.000 2.840 2069 T HA 0.567 4.917 4.350 -0.001 0.000 0.317 2069 T C -2.101 172.285 174.700 -0.523 0.000 1.401 2069 T CA -0.449 61.356 62.100 -0.493 0.000 1.028 2069 T CB 1.573 70.019 68.868 -0.703 0.000 1.317 2069 T HN 0.898 nan 8.240 nan 0.000 0.495 2070 V N 3.801 123.444 119.914 -0.453 0.000 2.350 2070 V HA 0.543 4.663 4.120 -0.001 0.000 0.285 2070 V C -0.113 175.722 176.094 -0.431 0.000 1.014 2070 V CA -0.625 61.396 62.300 -0.465 0.000 0.831 2070 V CB 1.358 32.900 31.823 -0.468 0.000 1.000 2070 V HN 0.758 nan 8.190 nan 0.000 0.433 2071 V N 4.490 124.115 119.914 -0.481 0.000 2.532 2071 V HA 0.716 4.836 4.120 -0.001 0.000 0.295 2071 V C 0.432 176.359 176.094 -0.279 0.000 1.041 2071 V CA -0.228 61.785 62.300 -0.478 0.000 0.926 2071 V CB 1.816 33.206 31.823 -0.722 0.000 0.992 2071 V HN 0.973 nan 8.190 nan 0.000 0.457 2072 S N 1.693 117.272 115.700 -0.201 0.000 2.751 2072 S HA 0.386 4.856 4.470 -0.001 0.000 0.310 2072 S C 0.980 175.530 174.600 -0.082 0.000 1.128 2072 S CA 0.042 58.175 58.200 -0.112 0.000 0.931 2072 S CB 1.607 64.761 63.200 -0.077 0.000 1.177 2072 S HN 0.854 nan 8.310 nan 0.000 0.530 2073 S N 0.275 115.947 115.700 -0.047 0.000 2.507 2073 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 2073 S C 1.218 175.808 174.600 -0.016 0.000 0.988 2073 S CA 0.250 58.434 58.200 -0.026 0.000 0.944 2073 S CB -0.437 62.754 63.200 -0.015 0.000 0.762 2073 S HN 0.614 nan 8.310 nan 0.000 0.526 2074 K N 1.675 122.062 120.400 -0.022 0.000 2.365 2074 K HA 0.030 4.350 4.320 -0.001 0.000 0.197 2074 K C 1.274 177.873 176.600 -0.002 0.000 1.042 2074 K CA 0.957 57.238 56.287 -0.010 0.000 0.987 2074 K CB -0.078 32.414 32.500 -0.013 0.000 0.779 2074 K HN 0.909 nan 8.250 nan 0.000 0.484 2075 E N -0.375 119.819 120.200 -0.009 0.000 2.945 2075 E HA 0.025 4.375 4.350 -0.001 0.000 0.196 2075 E C 1.034 177.669 176.600 0.058 0.000 0.965 2075 E CA 0.033 56.447 56.400 0.022 0.000 1.270 2075 E CB -0.197 29.511 29.700 0.013 0.000 1.045 2075 E HN -0.092 nan 8.360 nan 0.000 0.474 2076 V N -0.752 119.183 119.914 0.035 0.000 2.358 2076 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 2076 V C 1.840 178.018 176.094 0.140 0.000 1.047 2076 V CA 1.472 63.821 62.300 0.082 0.000 1.035 2076 V CB -0.811 31.033 31.823 0.035 0.000 0.658 2076 V HN 0.185 nan 8.190 nan 0.000 0.452 2077 N N 1.316 120.071 118.700 0.091 0.000 2.104 2077 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 2077 N C 1.825 177.392 175.510 0.096 0.000 1.024 2077 N CA 1.977 55.077 53.050 0.083 0.000 0.853 2077 N CB -0.350 38.169 38.487 0.054 0.000 1.008 2077 N HN 0.602 nan 8.380 nan 0.000 0.424 2078 K N -0.174 120.289 120.400 0.105 0.000 2.062 2078 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 2078 K C 1.941 178.626 176.600 0.142 0.000 1.051 2078 K CA 0.567 56.916 56.287 0.102 0.000 0.941 2078 K CB -0.257 32.298 32.500 0.091 0.000 0.719 2078 K HN 0.066 nan 8.250 nan 0.000 0.440 2079 F N 2.833 122.806 119.950 0.038 0.000 2.075 2079 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 2079 F C 2.317 178.187 175.800 0.117 0.000 1.113 2079 F CA 1.557 59.590 58.000 0.056 0.000 1.218 2079 F CB -0.150 38.850 39.000 0.000 0.000 0.984 2079 F HN -0.006 nan 8.300 nan 0.000 0.472 2080 Q N -0.256 119.683 119.800 0.231 0.000 2.181 2080 Q HA -0.251 4.088 4.340 -0.001 0.000 0.205 2080 Q C 2.331 178.373 176.000 0.071 0.000 0.980 2080 Q CA 1.876 57.789 55.803 0.184 0.000 0.862 2080 Q CB -0.329 28.536 28.738 0.211 0.000 0.905 2080 Q HN 0.529 nan 8.270 nan 0.000 0.429 2081 M N -0.357 119.268 119.600 0.041 0.000 2.117 2081 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 2081 M C 2.290 178.571 176.300 -0.032 0.000 1.065 2081 M CA 1.462 56.767 55.300 0.009 0.000 1.114 2081 M CB -0.294 32.315 32.600 0.015 0.000 1.361 2081 M HN 0.232 nan 8.290 nan 0.000 0.408 2082 A N -0.712 122.070 122.820 -0.064 0.000 1.854 2082 A HA -0.201 4.118 4.320 -0.001 0.000 0.214 2082 A C 1.944 179.455 177.584 -0.120 0.000 1.192 2082 A CA 1.181 53.161 52.037 -0.095 0.000 0.611 2082 A CB -1.134 17.801 19.000 -0.108 0.000 0.832 2082 A HN 0.519 nan 8.150 nan 0.000 0.442 2083 Y N 1.068 121.146 120.300 -0.371 0.000 2.165 2083 Y HA -0.216 4.333 4.550 -0.000 0.000 0.286 2083 Y C 2.934 178.762 175.900 -0.120 0.000 1.155 2083 Y CA 1.619 59.525 58.100 -0.323 0.000 1.164 2083 Y CB -0.562 37.567 38.460 -0.552 0.000 0.978 2083 Y HN 0.336 nan 8.280 nan 0.000 0.513 2084 S N -0.216 115.408 115.700 -0.126 0.000 2.356 2084 S HA -0.236 4.234 4.470 -0.001 0.000 0.223 2084 S C 1.811 176.300 174.600 -0.184 0.000 1.032 2084 S CA 1.882 59.991 58.200 -0.153 0.000 1.005 2084 S CB -0.651 62.529 63.200 -0.034 0.000 0.867 2084 S HN 0.741 nan 8.310 nan 0.000 0.449 2085 N N 0.753 119.368 118.700 -0.141 0.000 2.120 2085 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 2085 N C 1.896 177.294 175.510 -0.186 0.000 1.024 2085 N CA 1.300 54.266 53.050 -0.139 0.000 0.852 2085 N CB -0.269 38.158 38.487 -0.100 0.000 1.003 2085 N HN 0.359 nan 8.380 nan 0.000 0.424 2086 L N 1.066 122.171 121.223 -0.198 0.000 2.093 2086 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 2086 L C 1.861 178.522 176.870 -0.348 0.000 1.085 2086 L CA 0.925 55.634 54.840 -0.218 0.000 0.755 2086 L CB -0.040 41.942 42.059 -0.129 0.000 0.904 2086 L HN 0.229 nan 8.230 nan 0.000 0.435 2087 L N -0.720 120.272 121.223 -0.385 0.000 2.044 2087 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 2087 L C 2.793 179.388 176.870 -0.458 0.000 1.075 2087 L CA 1.188 55.755 54.840 -0.455 0.000 0.747 2087 L CB -0.504 41.295 42.059 -0.434 0.000 0.903 2087 L HN 0.208 nan 8.230 nan 0.000 0.435 2088 R N -0.048 120.253 120.500 -0.331 0.000 2.096 2088 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 2088 R C 2.359 178.489 176.300 -0.283 0.000 1.127 2088 R CA 1.318 57.255 56.100 -0.272 0.000 0.968 2088 R CB -0.401 29.786 30.300 -0.189 0.000 0.861 2088 R HN 0.356 nan 8.270 nan 0.000 0.440 2089 A N 1.235 123.881 122.820 -0.290 0.000 1.898 2089 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 2089 A C 1.724 179.103 177.584 -0.342 0.000 1.183 2089 A CA 1.043 52.924 52.037 -0.259 0.000 0.622 2089 A CB -0.283 18.592 19.000 -0.209 0.000 0.824 2089 A HN 0.269 nan 8.150 nan 0.000 0.444 2090 N N -0.600 117.781 118.700 -0.530 0.000 2.416 2090 N HA 0.046 4.785 4.740 -0.001 0.000 0.177 2090 N C 0.296 175.272 175.510 -0.889 0.000 1.036 2090 N CA 0.616 53.223 53.050 -0.739 0.000 0.901 2090 N CB -0.021 37.795 38.487 -1.119 0.000 0.976 2090 N HN 0.442 nan 8.380 nan 0.000 0.444 2091 M N 1.896 120.931 119.600 -0.941 0.000 3.590 2091 M HA 0.059 4.539 4.480 -0.001 0.000 0.214 2091 M C -0.303 175.744 176.300 -0.422 0.000 1.306 2091 M CA 0.008 54.612 55.300 -1.161 0.000 1.479 2091 M CB 0.161 32.091 32.600 -1.118 0.000 1.083 2091 M HN -0.005 nan 8.290 nan 0.000 0.617 2092 D N -1.014 119.296 120.400 -0.150 0.000 2.431 2092 D HA 0.076 4.716 4.640 -0.001 0.000 0.213 2092 D C 0.861 177.253 176.300 0.153 0.000 1.130 2092 D CA -0.091 53.908 54.000 -0.002 0.000 0.834 2092 D CB 0.185 40.953 40.800 -0.054 0.000 0.985 2092 D HN 0.371 nan 8.370 nan 0.000 0.504 2093 G N 0.846 109.851 108.800 0.341 0.000 4.198 2093 G HA2 0.474 4.434 3.960 -0.001 0.000 0.282 2093 G HA3 0.474 4.434 3.960 -0.001 0.000 0.282 2093 G C -0.626 174.232 174.900 -0.070 0.000 1.262 2093 G CA -0.255 44.859 45.100 0.023 0.000 1.473 2093 G HN 0.097 nan 8.290 nan 0.000 0.624 2094 L N -0.348 120.876 121.223 0.001 0.000 2.279 2094 L HA 0.465 4.805 4.340 -0.001 0.000 0.262 2094 L C 0.339 177.186 176.870 -0.039 0.000 1.019 2094 L CA -1.043 53.785 54.840 -0.019 0.000 0.823 2094 L CB 1.575 43.649 42.059 0.025 0.000 1.358 2094 L HN 0.047 nan 8.230 nan 0.000 0.432 2095 K N 1.967 122.341 120.400 -0.043 0.000 2.264 2095 K HA -0.152 4.168 4.320 -0.001 0.000 0.262 2095 K C 0.712 177.292 176.600 -0.034 0.000 1.247 2095 K CA 0.169 56.431 56.287 -0.041 0.000 1.248 2095 K CB -0.206 32.270 32.500 -0.039 0.000 0.825 2095 K HN 0.465 nan 8.250 nan 0.000 0.468 2096 K N 2.296 122.677 120.400 -0.033 0.000 1.975 2096 K HA -0.312 4.007 4.320 -0.001 0.000 0.233 2096 K C 0.772 177.356 176.600 -0.027 0.000 0.991 2096 K CA 1.739 58.008 56.287 -0.028 0.000 1.022 2096 K CB -0.498 31.986 32.500 -0.026 0.000 0.723 2096 K HN 0.659 nan 8.250 nan 0.000 0.473 3002 Q N -0.158 119.574 119.800 -0.113 0.000 2.230 3002 Q HA 0.501 4.841 4.340 -0.001 0.000 0.248 3002 Q C -0.173 175.680 176.000 -0.245 0.000 0.915 3002 Q CA 0.401 56.096 55.803 -0.180 0.000 0.900 3002 Q CB 1.582 30.294 28.738 -0.043 0.000 1.229 3002 Q HN 1.508 nan 8.270 nan 0.000 0.439 3003 G N 0.500 108.958 108.800 -0.571 0.000 2.306 3003 G HA2 0.275 4.235 3.960 -0.001 0.000 0.340 3003 G HA3 0.275 4.235 3.960 -0.001 0.000 0.340 3003 G C -0.757 173.960 174.900 -0.305 0.000 1.630 3003 G CA -0.601 44.321 45.100 -0.297 0.000 0.937 3003 G HN 0.748 nan 8.290 nan 0.000 0.693 3004 G N -0.713 108.199 108.800 0.187 0.000 2.522 3004 G HA2 0.713 4.672 3.960 -0.001 0.000 0.304 3004 G HA3 0.713 4.672 3.960 -0.001 0.000 0.304 3004 G C -0.521 174.590 174.900 0.352 0.000 1.210 3004 G CA -0.260 45.157 45.100 0.529 0.000 0.960 3004 G HN 0.724 nan 8.290 nan 0.000 0.497 3005 E N -1.320 119.138 120.200 0.430 0.000 2.321 3005 E HA 0.274 4.623 4.350 -0.001 0.000 0.278 3005 E C -1.258 175.366 176.600 0.041 0.000 0.902 3005 E CA -0.489 55.952 56.400 0.067 0.000 0.758 3005 E CB 2.371 32.138 29.700 0.111 0.000 1.213 3005 E HN 0.402 nan 8.360 nan 0.000 0.426 3006 Q N 3.615 123.236 119.800 -0.298 0.000 2.560 3006 Q HA 0.254 4.594 4.340 -0.001 0.000 0.238 3006 Q C -1.130 174.848 176.000 -0.036 0.000 1.079 3006 Q CA -0.390 55.312 55.803 -0.168 0.000 0.866 3006 Q CB 0.586 29.062 28.738 -0.436 0.000 1.153 3006 Q HN 0.282 nan 8.270 nan 0.000 0.530 3007 K N 2.367 122.800 120.400 0.054 0.000 2.132 3007 K HA 0.617 4.936 4.320 -0.001 0.000 0.241 3007 K C -1.350 175.283 176.600 0.054 0.000 1.000 3007 K CA -0.692 55.623 56.287 0.047 0.000 0.911 3007 K CB 0.883 33.424 32.500 0.068 0.000 1.093 3007 K HN 0.487 nan 8.250 nan 0.000 0.460 4005 Q N 0.239 120.215 119.800 0.293 0.000 2.475 4005 Q HA -0.375 3.965 4.340 -0.001 0.000 0.429 4005 Q C 0.575 176.793 176.000 0.364 0.000 0.915 4005 Q CA 2.167 58.114 55.803 0.240 0.000 0.986 4005 Q CB -2.357 26.476 28.738 0.159 0.000 1.760 4005 Q HN 0.461 nan 8.270 nan 0.000 0.998 4006 T N -1.826 112.916 114.554 0.313 0.000 2.934 4006 T HA -0.082 4.268 4.350 -0.001 0.000 0.321 4006 T C 0.710 175.650 174.700 0.400 0.000 1.080 4006 T CA 0.314 62.597 62.100 0.306 0.000 1.132 4006 T CB 0.374 69.357 68.868 0.191 0.000 1.039 4006 T HN 0.588 nan 8.240 nan 0.000 0.543 4007 W N 2.927 124.298 121.300 0.118 0.000 2.381 4007 W HA -0.123 4.536 4.660 -0.000 0.000 0.301 4007 W C 1.871 178.311 176.519 -0.132 0.000 1.205 4007 W CA 1.313 58.538 57.345 -0.199 0.000 1.285 4007 W CB -0.187 29.076 29.460 -0.329 0.000 1.133 4007 W HN 1.034 nan 8.180 nan 0.000 0.521 4008 E N 0.613 120.743 120.200 -0.116 0.000 2.070 4008 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 4008 E C 1.970 178.370 176.600 -0.334 0.000 1.004 4008 E CA 2.221 58.461 56.400 -0.266 0.000 0.805 4008 E CB -0.310 29.351 29.700 -0.065 0.000 0.744 4008 E HN 0.408 nan 8.360 nan 0.000 0.451 4009 E N -0.446 119.652 120.200 -0.169 0.000 2.106 4009 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 4009 E C 1.872 178.081 176.600 -0.652 0.000 0.984 4009 E CA 0.896 57.191 56.400 -0.176 0.000 0.806 4009 E CB -0.221 29.584 29.700 0.175 0.000 0.750 4009 E HN 0.311 nan 8.360 nan 0.000 0.458 4010 F N 1.818 121.264 119.950 -0.841 0.000 2.075 4010 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 4010 F C 2.395 177.570 175.800 -1.042 0.000 1.113 4010 F CA 1.581 58.861 58.000 -1.201 0.000 1.218 4010 F CB -0.334 38.322 39.000 -0.575 0.000 0.984 4010 F HN -0.161 nan 8.300 nan 0.000 0.472 4011 S N 1.060 116.018 115.700 -1.236 0.000 2.359 4011 S HA -0.231 4.238 4.470 -0.001 0.000 0.223 4011 S C 2.013 176.129 174.600 -0.805 0.000 1.039 4011 S CA 1.449 58.815 58.200 -1.390 0.000 1.042 4011 S CB -0.372 61.953 63.200 -1.459 0.000 0.915 4011 S HN 0.330 nan 8.310 nan 0.000 0.439 4012 R N 1.531 121.672 120.500 -0.598 0.000 2.073 4012 R HA 0.056 4.396 4.340 -0.001 0.000 0.234 4012 R C 2.531 178.640 176.300 -0.318 0.000 1.134 4012 R CA 1.450 57.346 56.100 -0.341 0.000 0.952 4012 R CB -1.472 28.678 30.300 -0.250 0.000 0.850 4012 R HN 0.470 nan 8.270 nan 0.000 0.433 4013 A N 1.376 123.912 122.820 -0.473 0.000 1.877 4013 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 4013 A C 2.425 179.817 177.584 -0.320 0.000 1.186 4013 A CA 2.076 53.890 52.037 -0.371 0.000 0.620 4013 A CB -0.739 17.942 19.000 -0.531 0.000 0.822 4013 A HN 0.359 nan 8.150 nan 0.000 0.443 4014 A N -0.634 121.865 122.820 -0.535 0.000 1.972 4014 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 4014 A C 2.036 179.612 177.584 -0.014 0.000 1.169 4014 A CA 1.799 53.650 52.037 -0.311 0.000 0.635 4014 A CB -0.487 18.205 19.000 -0.514 0.000 0.810 4014 A HN 0.697 nan 8.150 nan 0.000 0.446 4015 E N -0.188 120.019 120.200 0.012 0.000 2.072 4015 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 4015 E C 2.081 178.729 176.600 0.080 0.000 0.985 4015 E CA 1.361 57.826 56.400 0.109 0.000 0.801 4015 E CB -0.133 29.623 29.700 0.093 0.000 0.750 4015 E HN 0.628 nan 8.360 nan 0.000 0.452 4016 K N 0.373 120.775 120.400 0.003 0.000 2.097 4016 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 4016 K C 2.284 178.886 176.600 0.003 0.000 1.050 4016 K CA 0.847 57.133 56.287 -0.001 0.000 0.938 4016 K CB -0.114 32.373 32.500 -0.023 0.000 0.718 4016 K HN 0.132 nan 8.250 nan 0.000 0.442 4017 L N 0.860 122.088 121.223 0.009 0.000 2.083 4017 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 4017 L C 2.043 178.930 176.870 0.028 0.000 1.083 4017 L CA 1.712 56.564 54.840 0.019 0.000 0.752 4017 L CB -0.866 41.212 42.059 0.031 0.000 0.899 4017 L HN 0.279 nan 8.230 nan 0.000 0.433 4018 Y N -0.863 119.420 120.300 -0.028 0.000 2.153 4018 Y HA -0.164 4.385 4.550 -0.000 0.000 0.289 4018 Y C 2.203 178.085 175.900 -0.030 0.000 1.127 4018 Y CA 1.520 59.601 58.100 -0.031 0.000 1.131 4018 Y CB -0.328 38.100 38.460 -0.054 0.000 0.995 4018 Y HN 0.124 nan 8.280 nan 0.000 0.505 4019 L N 0.594 121.719 121.223 -0.163 0.000 2.187 4019 L HA -0.159 4.180 4.340 -0.001 0.000 0.213 4019 L C 2.636 179.391 176.870 -0.192 0.000 1.100 4019 L CA 1.662 56.388 54.840 -0.191 0.000 0.765 4019 L CB -2.072 39.977 42.059 -0.016 0.000 0.904 4019 L HN 0.432 nan 8.230 nan 0.000 0.437 4020 A N -1.079 121.656 122.820 -0.142 0.000 1.851 4020 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 4020 A C 1.001 178.503 177.584 -0.137 0.000 1.195 4020 A CA 1.879 53.853 52.037 -0.105 0.000 0.622 4020 A CB -0.266 18.695 19.000 -0.066 0.000 0.831 4020 A HN 0.372 nan 8.150 nan 0.000 0.444 4021 D N -2.788 117.502 120.400 -0.182 0.000 2.381 4021 D HA 0.373 5.013 4.640 -0.001 0.000 0.245 4021 D C -2.344 173.797 176.300 -0.265 0.000 1.297 4021 D CA -1.665 52.228 54.000 -0.179 0.000 0.931 4021 D CB 1.094 41.834 40.800 -0.100 0.000 1.334 4021 D HN -0.080 nan 8.370 nan 0.000 0.535 4022 P HA -0.137 nan 4.420 nan 0.000 0.217 4022 P C 1.624 178.829 177.300 -0.158 0.000 1.148 4022 P CA 1.003 63.781 63.100 -0.535 0.000 0.828 4022 P CB 0.194 31.616 31.700 -0.463 0.000 0.783 4023 M N -1.525 118.010 119.600 -0.107 0.000 2.419 4023 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 4023 M C 1.345 177.634 176.300 -0.018 0.000 1.082 4023 M CA 1.464 56.738 55.300 -0.042 0.000 1.119 4023 M CB -0.738 31.832 32.600 -0.050 0.000 1.398 4023 M HN -0.046 nan 8.290 nan 0.000 0.453 4024 K N 0.091 120.473 120.400 -0.029 0.000 2.354 4024 K HA 0.238 4.558 4.320 -0.001 0.000 0.194 4024 K C 0.359 176.974 176.600 0.025 0.000 1.038 4024 K CA 0.183 56.468 56.287 -0.004 0.000 1.052 4024 K CB 0.696 33.187 32.500 -0.015 0.000 0.861 4024 K HN 0.155 nan 8.250 nan 0.000 0.535 4025 V N 2.508 122.445 119.914 0.038 0.000 2.546 4025 V HA 0.229 4.349 4.120 -0.001 0.000 0.284 4025 V C 0.332 176.503 176.094 0.127 0.000 1.050 4025 V CA -0.637 61.721 62.300 0.098 0.000 0.981 4025 V CB 1.367 33.278 31.823 0.146 0.000 0.990 4025 V HN 0.114 nan 8.190 nan 0.000 0.474 4026 R N 3.154 123.727 120.500 0.123 0.000 2.494 4026 R HA 0.662 5.002 4.340 -0.001 0.000 0.305 4026 R C -1.686 174.702 176.300 0.147 0.000 0.959 4026 R CA -0.504 55.668 56.100 0.121 0.000 0.864 4026 R CB 1.908 32.273 30.300 0.108 0.000 1.159 4026 R HN 0.552 nan 8.270 nan 0.000 0.446 4027 V N 5.354 125.351 119.914 0.139 0.000 2.370 4027 V HA 0.348 4.468 4.120 -0.001 0.000 0.279 4027 V C -0.234 176.013 176.094 0.254 0.000 1.029 4027 V CA -0.633 61.777 62.300 0.184 0.000 0.870 4027 V CB 1.523 33.401 31.823 0.091 0.000 0.984 4027 V HN 0.487 nan 8.190 nan 0.000 0.451 4028 V N 6.561 126.653 119.914 0.296 0.000 2.628 4028 V HA 0.564 4.684 4.120 -0.001 0.000 0.306 4028 V C -0.279 176.012 176.094 0.329 0.000 1.045 4028 V CA -0.603 61.883 62.300 0.309 0.000 0.905 4028 V CB 2.038 34.029 31.823 0.279 0.000 0.997 4028 V HN 0.632 nan 8.190 nan 0.000 0.436 4029 L N 4.299 125.705 121.223 0.305 0.000 2.385 4029 L HA 0.646 4.986 4.340 -0.001 0.000 0.273 4029 L C -0.492 176.486 176.870 0.181 0.000 0.990 4029 L CA -0.546 54.426 54.840 0.219 0.000 0.821 4029 L CB 2.083 44.211 42.059 0.115 0.000 1.279 4029 L HN 0.601 nan 8.230 nan 0.000 0.412 4030 K N 3.221 123.685 120.400 0.105 0.000 2.545 4030 K HA 0.335 4.655 4.320 -0.001 0.000 0.252 4030 K C -2.045 174.548 176.600 -0.012 0.000 0.948 4030 K CA -0.566 55.657 56.287 -0.107 0.000 0.827 4030 K CB 1.862 34.254 32.500 -0.179 0.000 1.128 4030 K HN 0.440 nan 8.250 nan 0.000 0.429 4031 Y N 3.537 123.754 120.300 -0.138 0.000 2.328 4031 Y HA 0.400 4.950 4.550 -0.001 0.000 0.337 4031 Y C -1.040 174.833 175.900 -0.046 0.000 0.966 4031 Y CA -0.896 57.197 58.100 -0.011 0.000 1.136 4031 Y CB 1.329 39.905 38.460 0.195 0.000 1.170 4031 Y HN 0.606 nan 8.280 nan 0.000 0.470 4032 R N 4.452 124.569 120.500 -0.638 0.000 2.363 4032 R HA 0.183 4.522 4.340 -0.001 0.000 0.297 4032 R C 0.428 176.325 176.300 -0.672 0.000 1.208 4032 R CA -0.322 55.475 56.100 -0.505 0.000 1.121 4032 R CB -0.004 30.123 30.300 -0.288 0.000 1.124 4032 R HN 0.980 nan 8.270 nan 0.000 0.561 4033 H N 1.915 120.515 119.070 -0.783 0.000 2.289 4033 H HA -0.199 4.357 4.556 -0.001 0.000 0.296 4033 H C 1.688 176.883 175.328 -0.222 0.000 1.091 4033 H CA 2.638 58.411 56.048 -0.458 0.000 1.274 4033 H CB 0.229 29.950 29.762 -0.068 0.000 1.364 4033 H HN 0.348 nan 8.280 nan 0.000 0.490 4034 V N 0.550 120.383 119.914 -0.136 0.000 2.392 4034 V HA -0.236 3.884 4.120 -0.001 0.000 0.249 4034 V C 1.292 177.285 176.094 -0.168 0.000 1.059 4034 V CA 2.630 64.853 62.300 -0.129 0.000 1.051 4034 V CB -0.321 31.471 31.823 -0.051 0.000 0.658 4034 V HN 0.541 nan 8.190 nan 0.000 0.455 4035 D N -0.106 120.184 120.400 -0.183 0.000 2.323 4035 D HA 0.144 4.784 4.640 -0.001 0.000 0.209 4035 D C 1.586 177.779 176.300 -0.178 0.000 0.973 4035 D CA 1.070 54.976 54.000 -0.156 0.000 0.874 4035 D CB -0.110 40.608 40.800 -0.138 0.000 0.930 4035 D HN 0.658 nan 8.370 nan 0.000 0.521 4036 G N 1.824 110.473 108.800 -0.253 0.000 2.225 4036 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.264 4036 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.264 4036 G C -0.254 174.556 174.900 -0.150 0.000 1.060 4036 G CA 0.333 45.304 45.100 -0.215 0.000 0.833 4036 G HN 0.496 nan 8.290 nan 0.000 0.498 4037 N N -1.348 117.238 118.700 -0.190 0.000 2.242 4037 N HA 0.760 5.500 4.740 -0.001 0.000 0.292 4037 N C -0.989 174.479 175.510 -0.069 0.000 1.125 4037 N CA -1.316 51.670 53.050 -0.107 0.000 0.783 4037 N CB 2.026 40.456 38.487 -0.096 0.000 1.558 4037 N HN 0.472 nan 8.380 nan 0.000 0.472 4038 L N 0.290 121.533 121.223 0.033 0.000 2.346 4038 L HA 0.805 5.144 4.340 -0.001 0.000 0.274 4038 L C -1.284 175.626 176.870 0.067 0.000 1.007 4038 L CA -0.814 54.096 54.840 0.116 0.000 0.818 4038 L CB 1.678 43.839 42.059 0.169 0.000 1.284 4038 L HN 0.990 nan 8.230 nan 0.000 0.424 4039 C N 6.136 125.490 119.300 0.089 0.000 2.481 4039 C HA 0.641 5.101 4.460 -0.001 0.000 0.324 4039 C C -0.791 174.297 174.990 0.163 0.000 1.170 4039 C CA -0.830 58.247 59.018 0.099 0.000 1.361 4039 C CB 0.275 28.059 27.740 0.073 0.000 1.977 4039 C HN 0.880 nan 8.230 nan 0.000 0.459 4040 I N 5.684 126.373 120.570 0.199 0.000 2.406 4040 I HA 0.534 4.703 4.170 -0.001 0.000 0.290 4040 I C -0.662 175.674 176.117 0.364 0.000 0.999 4040 I CA -0.262 61.214 61.300 0.293 0.000 1.124 4040 I CB 1.041 39.261 38.000 0.365 0.000 1.289 4040 I HN 0.782 nan 8.210 nan 0.000 0.441 4041 K N 6.716 127.349 120.400 0.388 0.000 2.397 4041 K HA 0.623 4.942 4.320 -0.001 0.000 0.253 4041 K C -2.009 174.820 176.600 0.381 0.000 0.932 4041 K CA -0.605 55.921 56.287 0.399 0.000 0.795 4041 K CB 2.052 34.732 32.500 0.299 0.000 1.159 4041 K HN 0.433 nan 8.250 nan 0.000 0.424 4042 V N 3.408 123.551 119.914 0.381 0.000 2.407 4042 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 4042 V C -0.468 175.748 176.094 0.204 0.000 1.018 4042 V CA -0.499 61.960 62.300 0.266 0.000 0.842 4042 V CB 1.468 33.424 31.823 0.221 0.000 0.996 4042 V HN 0.935 nan 8.190 nan 0.000 0.426 4043 T N 1.915 116.571 114.554 0.170 0.000 2.883 4043 T HA 0.455 4.805 4.350 -0.001 0.000 0.301 4043 T C -0.631 174.131 174.700 0.104 0.000 1.158 4043 T CA -0.369 61.811 62.100 0.134 0.000 1.007 4043 T CB 1.931 70.878 68.868 0.133 0.000 1.186 4043 T HN 0.797 nan 8.240 nan 0.000 0.499 4044 D N 1.162 121.609 120.400 0.079 0.000 2.501 4044 D HA 0.223 4.863 4.640 -0.001 0.000 0.224 4044 D C 0.225 176.553 176.300 0.047 0.000 1.202 4044 D CA -0.183 53.849 54.000 0.054 0.000 0.829 4044 D CB 0.047 40.867 40.800 0.034 0.000 1.023 4044 D HN 0.634 nan 8.370 nan 0.000 0.499 4045 D N -0.208 120.226 120.400 0.057 0.000 2.946 4045 D HA -0.185 4.454 4.640 -0.001 0.000 0.202 4045 D C 0.810 177.136 176.300 0.042 0.000 1.068 4045 D CA 0.741 54.770 54.000 0.049 0.000 1.011 4045 D CB -0.859 39.964 40.800 0.038 0.000 1.105 4045 D HN 0.389 nan 8.370 nan 0.000 0.425 4046 L N 0.157 121.406 121.223 0.044 0.000 2.919 4046 L HA 0.163 4.503 4.340 -0.001 0.000 0.169 4046 L C 0.614 177.513 176.870 0.048 0.000 1.228 4046 L CA 0.360 55.222 54.840 0.038 0.000 0.862 4046 L CB 0.265 42.341 42.059 0.028 0.000 1.313 4046 L HN -0.049 nan 8.230 nan 0.000 0.526 4047 V N -0.754 119.193 119.914 0.054 0.000 2.546 4047 V HA 0.313 4.432 4.120 -0.001 0.000 0.284 4047 V C -0.188 175.963 176.094 0.096 0.000 1.050 4047 V CA -0.958 61.384 62.300 0.070 0.000 0.981 4047 V CB 0.883 32.746 31.823 0.067 0.000 0.990 4047 V HN 0.438 nan 8.190 nan 0.000 0.474 4048 C N 6.410 125.780 119.300 0.117 0.000 2.455 4048 C HA 0.806 5.266 4.460 -0.001 0.000 0.320 4048 C C -0.496 174.629 174.990 0.224 0.000 1.226 4048 C CA -0.567 58.545 59.018 0.156 0.000 1.569 4048 C CB 0.404 28.226 27.740 0.137 0.000 2.200 4048 C HN 1.006 nan 8.230 nan 0.000 0.491 4049 L N 7.146 128.546 121.223 0.295 0.000 2.441 4049 L HA 0.665 5.005 4.340 -0.001 0.000 0.270 4049 L C -0.088 177.167 176.870 0.642 0.000 0.973 4049 L CA -0.428 54.693 54.840 0.468 0.000 0.842 4049 L CB 1.340 43.561 42.059 0.271 0.000 1.239 4049 L HN 0.617 nan 8.230 nan 0.000 0.406 4050 V N 0.541 120.832 119.914 0.628 0.000 3.019 4050 V HA 0.661 4.780 4.120 -0.001 0.000 0.317 4050 V C -1.582 174.712 176.094 0.333 0.000 1.094 4050 V CA -0.799 61.783 62.300 0.470 0.000 1.000 4050 V CB 2.350 34.329 31.823 0.260 0.000 1.060 4050 V HN 0.633 nan 8.190 nan 0.000 0.443 4051 Y N 1.591 121.822 120.300 -0.116 0.000 2.298 4051 Y HA 0.647 5.197 4.550 -0.000 0.000 0.322 4051 Y C -0.278 175.552 175.900 -0.116 0.000 1.138 4051 Y CA -0.629 57.294 58.100 -0.296 0.000 1.127 4051 Y CB 1.493 39.368 38.460 -0.975 0.000 1.178 4051 Y HN 0.801 nan 8.280 nan 0.000 0.428 4052 R N 3.852 124.074 120.500 -0.463 0.000 2.474 4052 R HA 0.824 5.164 4.340 -0.001 0.000 0.295 4052 R C -0.913 175.176 176.300 -0.352 0.000 0.980 4052 R CA -0.671 55.265 56.100 -0.272 0.000 0.934 4052 R CB 2.059 32.257 30.300 -0.169 0.000 1.101 4052 R HN 0.654 nan 8.270 nan 0.000 0.469 4053 T N 0.209 114.677 114.554 -0.144 0.000 2.821 4053 T HA 0.163 4.513 4.350 -0.001 0.000 0.306 4053 T C -0.765 173.905 174.700 -0.051 0.000 1.313 4053 T CA -0.740 61.306 62.100 -0.091 0.000 1.012 4053 T CB 1.735 70.607 68.868 0.006 0.000 1.298 4053 T HN 0.766 nan 8.240 nan 0.000 0.502 4054 D N -0.908 119.465 120.400 -0.045 0.000 2.516 4054 D HA 0.051 4.690 4.640 -0.001 0.000 0.241 4054 D C -0.175 176.106 176.300 -0.033 0.000 1.246 4054 D CA -0.207 53.767 54.000 -0.042 0.000 0.808 4054 D CB 0.341 41.108 40.800 -0.055 0.000 1.147 4054 D HN 0.152 nan 8.370 nan 0.000 0.527 4055 Q N 0.844 120.627 119.800 -0.029 0.000 2.279 4055 Q HA 0.554 4.894 4.340 -0.001 0.000 0.256 4055 Q C 0.892 176.870 176.000 -0.038 0.000 0.937 4055 Q CA -0.036 55.748 55.803 -0.032 0.000 0.933 4055 Q CB 1.832 30.552 28.738 -0.031 0.000 1.189 4055 Q HN 0.241 nan 8.270 nan 0.000 0.417 4056 A N 3.365 126.162 122.820 -0.038 0.000 2.070 4056 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 4056 A C 1.715 179.259 177.584 -0.067 0.000 1.159 4056 A CA 1.546 53.556 52.037 -0.044 0.000 0.656 4056 A CB -0.175 18.802 19.000 -0.039 0.000 0.800 4056 A HN 0.799 nan 8.150 nan 0.000 0.453 4057 Q N -1.070 118.689 119.800 -0.069 0.000 2.435 4057 Q HA -0.086 4.253 4.340 -0.001 0.000 0.207 4057 Q C 0.242 176.161 176.000 -0.135 0.000 0.956 4057 Q CA 1.221 56.972 55.803 -0.087 0.000 0.917 4057 Q CB -0.135 28.562 28.738 -0.069 0.000 0.997 4057 Q HN 0.453 nan 8.270 nan 0.000 0.497 4058 D N 0.602 120.914 120.400 -0.146 0.000 2.346 4058 D HA 0.021 4.660 4.640 -0.001 0.000 0.206 4058 D C 1.891 178.037 176.300 -0.255 0.000 1.001 4058 D CA 0.220 54.071 54.000 -0.248 0.000 0.871 4058 D CB 0.414 41.099 40.800 -0.192 0.000 0.943 4058 D HN 0.086 nan 8.370 nan 0.000 0.518 4059 V N 1.618 121.435 119.914 -0.162 0.000 2.252 4059 V HA -0.303 3.816 4.120 -0.001 0.000 0.249 4059 V C 2.551 178.549 176.094 -0.160 0.000 1.056 4059 V CA 1.851 64.062 62.300 -0.148 0.000 1.022 4059 V CB -0.442 31.300 31.823 -0.135 0.000 0.641 4059 V HN 0.188 nan 8.190 nan 0.000 0.445 4060 K N 0.894 121.203 120.400 -0.151 0.000 2.020 4060 K HA -0.287 4.033 4.320 -0.001 0.000 0.212 4060 K C 2.256 178.795 176.600 -0.102 0.000 1.050 4060 K CA 2.361 58.577 56.287 -0.118 0.000 0.929 4060 K CB -0.248 32.192 32.500 -0.101 0.000 0.714 4060 K HN 0.668 nan 8.250 nan 0.000 0.443 4061 K N 0.154 120.442 120.400 -0.187 0.000 2.155 4061 K HA -0.085 4.235 4.320 -0.001 0.000 0.203 4061 K C 2.078 178.635 176.600 -0.072 0.000 1.052 4061 K CA 1.412 57.603 56.287 -0.160 0.000 0.948 4061 K CB -0.238 32.034 32.500 -0.379 0.000 0.728 4061 K HN 0.213 nan 8.250 nan 0.000 0.448 4062 I N 2.185 122.599 120.570 -0.260 0.000 2.394 4062 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 4062 I C 2.598 178.821 176.117 0.177 0.000 1.136 4062 I CA 1.541 62.824 61.300 -0.028 0.000 1.425 4062 I CB -0.275 37.642 38.000 -0.139 0.000 1.079 4062 I HN 0.390 nan 8.210 nan 0.000 0.425 4063 E N 1.867 122.098 120.200 0.052 0.000 2.051 4063 E HA -0.179 4.170 4.350 -0.001 0.000 0.189 4063 E C 1.961 178.665 176.600 0.174 0.000 0.979 4063 E CA 1.301 57.732 56.400 0.052 0.000 0.803 4063 E CB -0.383 29.272 29.700 -0.074 0.000 0.761 4063 E HN 0.228 nan 8.360 nan 0.000 0.451 4064 K N -0.517 119.975 120.400 0.153 0.000 2.103 4064 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 4064 K C 2.018 178.783 176.600 0.275 0.000 1.048 4064 K CA 1.463 57.859 56.287 0.182 0.000 0.930 4064 K CB -0.400 32.190 32.500 0.150 0.000 0.716 4064 K HN 0.158 nan 8.250 nan 0.000 0.444 4065 F N 1.325 121.407 119.950 0.219 0.000 2.074 4065 F HA -0.185 4.342 4.527 -0.001 0.000 0.293 4065 F C 2.481 178.408 175.800 0.211 0.000 1.116 4065 F CA 1.875 60.019 58.000 0.240 0.000 1.212 4065 F CB -0.766 38.477 39.000 0.405 0.000 0.998 4065 F HN 0.137 nan 8.300 nan 0.000 0.471 4066 H N -0.682 118.459 119.070 0.119 0.000 2.353 4066 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 4066 H C 2.150 177.470 175.328 -0.014 0.000 1.103 4066 H CA 2.284 58.342 56.048 0.016 0.000 1.293 4066 H CB -0.421 29.453 29.762 0.187 0.000 1.372 4066 H HN 0.249 nan 8.280 nan 0.000 0.501 4067 S N -0.286 115.535 115.700 0.201 0.000 2.402 4067 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 4067 S C 2.077 176.668 174.600 -0.017 0.000 1.021 4067 S CA 1.172 59.459 58.200 0.144 0.000 0.974 4067 S CB -0.203 63.140 63.200 0.239 0.000 0.800 4067 S HN 0.605 nan 8.310 nan 0.000 0.484 4068 Q N 0.847 120.609 119.800 -0.065 0.000 2.119 4068 Q HA -0.008 4.332 4.340 -0.001 0.000 0.201 4068 Q C 1.988 177.831 176.000 -0.262 0.000 0.972 4068 Q CA 0.954 56.689 55.803 -0.113 0.000 0.847 4068 Q CB -0.207 28.493 28.738 -0.063 0.000 0.903 4068 Q HN 0.474 nan 8.270 nan 0.000 0.433 4069 L N 0.309 121.253 121.223 -0.464 0.000 2.079 4069 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 4069 L C 2.710 179.288 176.870 -0.486 0.000 1.081 4069 L CA 1.340 55.789 54.840 -0.651 0.000 0.752 4069 L CB -0.522 41.058 42.059 -0.797 0.000 0.896 4069 L HN 0.446 nan 8.230 nan 0.000 0.433 4070 M N -0.300 119.097 119.600 -0.338 0.000 2.159 4070 M HA -0.218 4.261 4.480 -0.001 0.000 0.263 4070 M C 2.466 178.678 176.300 -0.145 0.000 1.063 4070 M CA 1.738 56.902 55.300 -0.226 0.000 1.110 4070 M CB -0.083 32.417 32.600 -0.165 0.000 1.374 4070 M HN 0.123 nan 8.290 nan 0.000 0.411 4071 R N 0.026 120.458 120.500 -0.114 0.000 2.115 4071 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 4071 R C 2.095 178.362 176.300 -0.054 0.000 1.111 4071 R CA 1.160 57.224 56.100 -0.061 0.000 0.976 4071 R CB -0.388 29.893 30.300 -0.032 0.000 0.870 4071 R HN 0.450 nan 8.270 nan 0.000 0.445 4072 L N 0.107 121.275 121.223 -0.091 0.000 2.109 4072 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 4072 L C 2.494 179.401 176.870 0.063 0.000 1.086 4072 L CA 1.153 55.989 54.840 -0.007 0.000 0.760 4072 L CB -0.341 41.716 42.059 -0.003 0.000 0.910 4072 L HN 0.191 nan 8.230 nan 0.000 0.437 4073 M N -1.079 118.533 119.600 0.021 0.000 2.159 4073 M HA -0.184 4.296 4.480 -0.001 0.000 0.263 4073 M C 2.242 178.558 176.300 0.028 0.000 1.063 4073 M CA 1.375 56.722 55.300 0.078 0.000 1.110 4073 M CB -0.323 32.283 32.600 0.011 0.000 1.374 4073 M HN 0.072 nan 8.290 nan 0.000 0.411 4074 V N 0.177 120.084 119.914 -0.012 0.000 2.878 4074 V HA 0.131 4.251 4.120 -0.001 0.000 0.250 4074 V C 1.160 177.249 176.094 -0.007 0.000 1.075 4074 V CA 0.280 62.567 62.300 -0.021 0.000 1.096 4074 V CB -0.391 31.402 31.823 -0.050 0.000 0.724 4074 V HN 0.406 nan 8.190 nan 0.000 0.467 4075 A N 1.080 123.901 122.820 0.001 0.000 2.565 4075 A HA 0.147 4.467 4.320 -0.001 0.000 0.237 4075 A C 0.248 177.836 177.584 0.007 0.000 1.053 4075 A CA 0.467 52.508 52.037 0.006 0.000 0.755 4075 A CB -0.087 18.921 19.000 0.012 0.000 0.980 4075 A HN 0.326 nan 8.150 nan 0.000 0.506 4076 K N 1.386 121.788 120.400 0.003 0.000 2.143 4076 K HA 0.399 4.718 4.320 -0.001 0.000 0.272 4076 K C -0.303 176.299 176.600 0.002 0.000 1.001 4076 K CA -0.025 56.263 56.287 0.001 0.000 0.915 4076 K CB 0.864 33.363 32.500 -0.001 0.000 1.047 4076 K HN 0.731 nan 8.250 nan 0.000 0.458 4077 E N 1.768 121.968 120.200 -0.000 0.000 2.176 4077 E HA 0.260 4.610 4.350 -0.001 0.000 0.267 4077 E C -1.030 175.568 176.600 -0.003 0.000 0.893 4077 E CA -0.563 55.836 56.400 -0.001 0.000 0.761 4077 E CB 1.128 30.827 29.700 -0.002 0.000 1.133 4077 E HN 0.591 nan 8.360 nan 0.000 0.409 4078 S N 3.586 119.285 115.700 -0.002 0.000 3.024 4078 S HA 0.086 4.555 4.470 -0.001 0.000 0.316 4078 S C 0.131 174.728 174.600 -0.004 0.000 1.197 4078 S CA -0.249 57.949 58.200 -0.003 0.000 1.097 4078 S CB -0.278 62.921 63.200 -0.002 0.000 1.471 4078 S HN 0.354 nan 8.310 nan 0.000 0.543 4079 R N 3.283 123.780 120.500 -0.006 0.000 2.543 4079 R HA 0.072 4.411 4.340 -0.001 0.000 0.277 4079 R C 0.618 176.914 176.300 -0.007 0.000 1.074 4079 R CA -0.278 55.817 56.100 -0.008 0.000 1.076 4079 R CB 0.165 30.459 30.300 -0.010 0.000 0.993 4079 R HN 0.536 nan 8.270 nan 0.000 0.459 4080 N N 4.806 123.502 118.700 -0.007 0.000 2.994 4080 N HA 0.015 4.755 4.740 -0.001 0.000 0.306 4080 N C -0.424 175.082 175.510 -0.007 0.000 1.348 4080 N CA -0.279 52.767 53.050 -0.006 0.000 1.109 4080 N CB 0.045 38.529 38.487 -0.005 0.000 1.415 4080 N HN 0.208 nan 8.380 nan 0.000 0.529 4081 V N 0.000 119.910 119.914 -0.007 0.000 2.409 4081 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 4081 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 4081 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 4081 V HN 0.000 nan 8.190 nan 0.000 0.556