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 3l5q_1_M DATA FIRST_RESID 2001 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2001 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2001 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2001 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2002 T N 3.843 118.388 114.554 -0.016 0.000 2.786 2002 T HA 0.754 5.104 4.350 0.000 0.000 0.283 2002 T C -0.106 174.593 174.700 -0.002 0.000 0.992 2002 T CA -0.696 61.397 62.100 -0.011 0.000 0.954 2002 T CB 0.236 69.090 68.868 -0.025 0.000 0.934 2002 T HN 0.673 nan 8.240 nan 0.000 0.440 2003 I N 1.141 121.718 120.570 0.013 0.000 2.686 2003 I HA 0.929 5.099 4.170 0.000 0.000 0.295 2003 I C -0.792 175.345 176.117 0.033 0.000 1.114 2003 I CA -1.409 59.904 61.300 0.022 0.000 1.038 2003 I CB 2.164 40.183 38.000 0.031 0.000 1.238 2003 I HN 0.457 nan 8.210 nan 0.000 0.420 2004 V N 1.315 121.252 119.914 0.038 0.000 3.159 2004 V HA 1.052 5.172 4.120 0.000 0.000 0.308 2004 V C -0.362 175.768 176.094 0.059 0.000 1.190 2004 V CA -0.260 62.072 62.300 0.054 0.000 1.037 2004 V CB 1.518 33.376 31.823 0.059 0.000 1.060 2004 V HN 1.173 nan 8.190 nan 0.000 0.437 2005 G N 0.196 109.042 108.800 0.077 0.000 2.638 2005 G HA2 0.690 4.650 3.960 0.000 0.000 0.302 2005 G HA3 0.690 4.650 3.960 0.000 0.000 0.302 2005 G C -1.716 173.261 174.900 0.128 0.000 1.365 2005 G CA -0.764 44.386 45.100 0.083 0.000 0.987 2005 G HN 1.274 nan 8.290 nan 0.000 0.495 2006 V N 1.453 121.469 119.914 0.168 0.000 2.612 2006 V HA 0.393 4.513 4.120 0.000 0.000 0.301 2006 V C -0.105 176.206 176.094 0.361 0.000 1.059 2006 V CA -1.040 61.432 62.300 0.286 0.000 0.886 2006 V CB 1.776 33.779 31.823 0.299 0.000 1.007 2006 V HN 0.755 nan 8.190 nan 0.000 0.426 2007 K N 4.157 124.808 120.400 0.417 0.000 2.249 2007 K HA 0.634 4.954 4.320 0.000 0.000 0.280 2007 K C -0.541 176.395 176.600 0.559 0.000 1.033 2007 K CA -0.172 56.344 56.287 0.381 0.000 0.946 2007 K CB 0.810 33.469 32.500 0.265 0.000 1.005 2007 K HN 0.622 nan 8.250 nan 0.000 0.469 2008 F N 1.077 121.127 119.950 0.168 0.000 2.746 2008 F HA 0.395 4.922 4.527 0.000 0.000 0.378 2008 F C 1.267 177.110 175.800 0.072 0.000 1.165 2008 F CA -1.157 56.909 58.000 0.110 0.000 1.089 2008 F CB 0.228 39.257 39.000 0.049 0.000 1.439 2008 F HN 0.462 nan 8.300 nan 0.000 0.516 2009 N N 0.323 119.080 118.700 0.095 0.000 2.120 2009 N HA -0.170 4.570 4.740 0.000 0.000 0.188 2009 N C 0.297 175.701 175.510 -0.176 0.000 1.024 2009 N CA 1.767 54.806 53.050 -0.019 0.000 0.852 2009 N CB -0.665 37.849 38.487 0.045 0.000 1.003 2009 N HN 0.707 nan 8.380 nan 0.000 0.424 2010 N N -0.011 118.484 118.700 -0.342 0.000 2.467 2010 N HA 0.368 5.108 4.740 0.000 0.000 0.278 2010 N C -0.414 174.732 175.510 -0.607 0.000 1.306 2010 N CA 0.174 53.028 53.050 -0.327 0.000 0.905 2010 N CB 0.528 38.942 38.487 -0.121 0.000 1.236 2010 N HN 0.504 nan 8.380 nan 0.000 0.509 2011 G N -1.215 107.024 108.800 -0.934 0.000 2.398 2011 G HA2 0.321 4.281 3.960 0.000 0.000 0.251 2011 G HA3 0.321 4.281 3.960 0.000 0.000 0.251 2011 G C -2.027 172.404 174.900 -0.781 0.000 1.277 2011 G CA 0.037 44.615 45.100 -0.870 0.000 0.927 2011 G HN 0.368 nan 8.290 nan 0.000 0.477 2012 V N -1.206 118.532 119.914 -0.293 0.000 3.167 2012 V HA 0.737 4.857 4.120 0.000 0.000 0.293 2012 V C -1.447 174.838 176.094 0.318 0.000 1.379 2012 V CA -0.057 62.321 62.300 0.130 0.000 1.019 2012 V CB 1.797 33.619 31.823 -0.001 0.000 1.115 2012 V HN 1.933 nan 8.190 nan 0.000 0.442 2013 V N 7.016 127.101 119.914 0.284 0.000 2.709 2013 V HA 0.815 4.935 4.120 0.000 0.000 0.308 2013 V C -0.878 175.253 176.094 0.061 0.000 1.062 2013 V CA -0.269 62.104 62.300 0.121 0.000 0.901 2013 V CB 1.808 33.644 31.823 0.021 0.000 1.003 2013 V HN 1.059 nan 8.190 nan 0.000 0.425 2014 I N 4.340 124.915 120.570 0.008 0.000 2.647 2014 I HA 1.046 5.216 4.170 0.000 0.000 0.295 2014 I C -0.486 175.625 176.117 -0.010 0.000 1.078 2014 I CA -0.578 60.733 61.300 0.018 0.000 1.048 2014 I CB 2.038 40.065 38.000 0.044 0.000 1.239 2014 I HN 0.852 nan 8.210 nan 0.000 0.421 2015 A N 3.979 126.801 122.820 0.004 0.000 2.515 2015 A HA 1.040 5.360 4.320 0.000 0.000 0.296 2015 A C -0.965 176.623 177.584 0.008 0.000 1.094 2015 A CA -0.250 51.783 52.037 -0.007 0.000 0.718 2015 A CB 1.778 20.767 19.000 -0.018 0.000 1.307 2015 A HN 1.597 nan 8.150 nan 0.000 0.408 2016 A N 0.447 123.269 122.820 0.002 0.000 2.610 2016 A HA 0.720 5.040 4.320 0.000 0.000 0.291 2016 A C -0.879 176.695 177.584 -0.017 0.000 1.086 2016 A CA -0.066 51.970 52.037 -0.002 0.000 0.677 2016 A CB 0.882 19.884 19.000 0.002 0.000 1.278 2016 A HN 1.080 nan 8.150 nan 0.000 0.414 2017 D N -0.945 119.438 120.400 -0.030 0.000 2.507 2017 D HA 0.401 5.041 4.640 0.000 0.000 0.280 2017 D C 0.567 176.847 176.300 -0.034 0.000 1.219 2017 D CA 0.575 54.544 54.000 -0.051 0.000 1.085 2017 D CB 1.178 41.932 40.800 -0.077 0.000 1.134 2017 D HN 0.781 nan 8.370 nan 0.000 0.583 2018 T N -3.624 110.905 114.554 -0.041 0.000 3.275 2018 T HA 0.164 4.514 4.350 0.000 0.000 0.298 2018 T C 0.382 175.072 174.700 -0.017 0.000 0.988 2018 T CA -0.688 61.399 62.100 -0.022 0.000 0.936 2018 T CB -0.041 68.814 68.868 -0.021 0.000 1.159 2018 T HN 0.458 nan 8.240 nan 0.000 0.519 2019 R N 1.062 121.548 120.500 -0.023 0.000 2.255 2019 R HA 0.647 4.987 4.340 0.000 0.000 0.326 2019 R C -1.112 175.187 176.300 -0.002 0.000 0.986 2019 R CA -0.315 55.776 56.100 -0.015 0.000 0.847 2019 R CB 1.179 31.462 30.300 -0.028 0.000 1.111 2019 R HN 0.150 nan 8.270 nan 0.000 0.452 2020 S N 2.567 118.271 115.700 0.008 0.000 2.456 2020 S HA 0.265 4.735 4.470 0.000 0.000 0.316 2020 S C -0.763 173.846 174.600 0.014 0.000 1.089 2020 S CA -0.527 57.683 58.200 0.016 0.000 1.101 2020 S CB 1.208 64.424 63.200 0.026 0.000 0.995 2020 S HN 0.667 nan 8.310 nan 0.000 0.468 2021 T N 3.223 117.785 114.554 0.014 0.000 2.770 2021 T HA 0.468 4.818 4.350 0.000 0.000 0.283 2021 T C -0.692 174.018 174.700 0.015 0.000 0.988 2021 T CA -0.789 61.319 62.100 0.012 0.000 0.957 2021 T CB 0.895 69.768 68.868 0.009 0.000 0.930 2021 T HN 0.637 nan 8.240 nan 0.000 0.443 2022 Q N 3.622 123.431 119.800 0.015 0.000 2.421 2022 Q HA 0.503 4.843 4.340 0.000 0.000 0.242 2022 Q C 1.224 177.232 176.000 0.014 0.000 1.024 2022 Q CA -0.434 55.379 55.803 0.016 0.000 0.891 2022 Q CB 1.015 29.763 28.738 0.016 0.000 1.222 2022 Q HN 1.221 nan 8.270 nan 0.000 0.483 2023 G N 4.408 113.216 108.800 0.014 0.000 2.565 2023 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 2023 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 2023 G C -1.765 173.142 174.900 0.011 0.000 1.165 2023 G CA 0.038 45.145 45.100 0.013 0.000 0.977 2023 G HN 0.619 nan 8.290 nan 0.000 0.546 2024 P HA 0.398 nan 4.420 nan 0.000 0.264 2024 P C 0.502 177.808 177.300 0.010 0.000 1.259 2024 P CA 0.111 63.218 63.100 0.011 0.000 0.841 2024 P CB 0.413 32.120 31.700 0.011 0.000 1.232 2025 I N 0.021 120.597 120.570 0.010 0.000 2.566 2025 I HA 0.205 4.375 4.170 0.000 0.000 0.303 2025 I C 0.180 176.303 176.117 0.010 0.000 0.983 2025 I CA -1.087 60.218 61.300 0.010 0.000 1.235 2025 I CB 2.025 40.030 38.000 0.009 0.000 1.386 2025 I HN -0.359 nan 8.210 nan 0.000 0.494 2026 V N 4.907 124.826 119.914 0.009 0.000 2.318 2026 V HA 0.334 4.454 4.120 0.000 0.000 0.271 2026 V C 1.008 177.107 176.094 0.009 0.000 1.030 2026 V CA -0.213 62.091 62.300 0.008 0.000 0.844 2026 V CB 0.839 32.666 31.823 0.006 0.000 1.015 2026 V HN 1.006 nan 8.190 nan 0.000 0.460 2027 A N 3.551 126.378 122.820 0.012 0.000 1.878 2027 A HA 0.085 4.405 4.320 0.000 0.000 0.213 2027 A C 0.918 178.510 177.584 0.015 0.000 1.192 2027 A CA 0.787 52.832 52.037 0.014 0.000 0.619 2027 A CB 0.020 19.030 19.000 0.016 0.000 0.837 2027 A HN 0.660 nan 8.150 nan 0.000 0.446 2028 D N -1.014 119.396 120.400 0.016 0.000 2.391 2028 D HA 0.422 5.062 4.640 0.000 0.000 0.245 2028 D C 0.173 176.480 176.300 0.010 0.000 1.069 2028 D CA -0.297 53.713 54.000 0.016 0.000 0.831 2028 D CB 1.454 42.268 40.800 0.024 0.000 1.204 2028 D HN 0.109 nan 8.370 nan 0.000 0.503 2029 K N 1.634 122.039 120.400 0.007 0.000 2.459 2029 K HA 0.110 4.430 4.320 0.000 0.000 0.193 2029 K C 0.353 176.951 176.600 -0.003 0.000 1.030 2029 K CA 0.210 56.497 56.287 -0.000 0.000 1.026 2029 K CB 0.268 32.767 32.500 -0.000 0.000 0.809 2029 K HN 0.293 nan 8.250 nan 0.000 0.504 2030 N N 0.861 119.564 118.700 0.006 0.000 2.785 2030 N HA 0.062 4.802 4.740 0.000 0.000 0.224 2030 N C -1.450 174.074 175.510 0.023 0.000 1.448 2030 N CA -0.437 52.618 53.050 0.008 0.000 0.748 2030 N CB 0.558 39.048 38.487 0.005 0.000 1.385 2030 N HN 0.126 nan 8.380 nan 0.000 0.538 2031 C N 0.573 119.888 119.300 0.027 0.000 2.376 2031 C HA 0.921 5.381 4.460 0.000 0.000 0.335 2031 C C 0.967 175.981 174.990 0.040 0.000 1.229 2031 C CA -0.663 58.380 59.018 0.043 0.000 1.867 2031 C CB 0.267 28.035 27.740 0.047 0.000 2.319 2031 C HN 0.535 nan 8.230 nan 0.000 0.515 2032 A N 3.110 125.966 122.820 0.058 0.000 2.366 2032 A HA 0.513 4.833 4.320 0.000 0.000 0.272 2032 A C 0.801 178.356 177.584 -0.048 0.000 1.135 2032 A CA -0.472 51.598 52.037 0.055 0.000 0.804 2032 A CB 0.302 19.395 19.000 0.154 0.000 1.064 2032 A HN 0.964 nan 8.150 nan 0.000 0.499 2033 K N 1.665 122.009 120.400 -0.094 0.000 2.372 2033 K HA 0.169 4.489 4.320 0.000 0.000 0.200 2033 K C -0.797 175.567 176.600 -0.394 0.000 1.022 2033 K CA -0.214 55.942 56.287 -0.219 0.000 1.125 2033 K CB 0.148 32.610 32.500 -0.063 0.000 0.855 2033 K HN 0.416 nan 8.250 nan 0.000 0.524 2034 L N 2.695 123.767 121.223 -0.253 0.000 2.259 2034 L HA 0.189 4.529 4.340 0.000 0.000 0.288 2034 L C -0.412 176.383 176.870 -0.125 0.000 1.051 2034 L CA -0.228 54.556 54.840 -0.093 0.000 0.824 2034 L CB 0.104 42.266 42.059 0.171 0.000 1.206 2034 L HN 0.106 nan 8.230 nan 0.000 0.429 2035 H N 3.529 122.682 119.070 0.138 0.000 2.472 2035 H HA 0.424 4.980 4.556 0.000 0.000 0.338 2035 H C -0.281 174.953 175.328 -0.156 0.000 1.133 2035 H CA -0.589 55.455 56.048 -0.007 0.000 1.216 2035 H CB 1.844 31.591 29.762 -0.025 0.000 1.497 2035 H HN 0.411 nan 8.280 nan 0.000 0.500 2036 R N 2.971 123.247 120.500 -0.373 0.000 2.294 2036 R HA 0.290 4.630 4.340 0.000 0.000 0.319 2036 R C 0.420 176.416 176.300 -0.506 0.000 0.984 2036 R CA -0.237 55.301 56.100 -0.936 0.000 0.861 2036 R CB 0.431 29.903 30.300 -1.379 0.000 1.104 2036 R HN 0.630 nan 8.270 nan 0.000 0.451 2037 I N 1.124 121.436 120.570 -0.430 0.000 3.039 2037 I HA 0.033 4.203 4.170 0.000 0.000 0.270 2037 I C 0.659 176.642 176.117 -0.224 0.000 1.150 2037 I CA 0.333 61.489 61.300 -0.241 0.000 1.448 2037 I CB 0.539 38.458 38.000 -0.136 0.000 1.197 2037 I HN 0.560 nan 8.210 nan 0.000 0.450 2038 S N -0.680 114.868 115.700 -0.255 0.000 2.618 2038 S HA 0.410 4.880 4.470 0.000 0.000 0.277 2038 S C -2.307 172.170 174.600 -0.205 0.000 1.138 2038 S CA -1.229 56.869 58.200 -0.169 0.000 0.844 2038 S CB 1.601 64.760 63.200 -0.069 0.000 1.127 2038 S HN -0.266 nan 8.310 nan 0.000 0.474 2039 P HA -0.137 nan 4.420 nan 0.000 0.219 2039 P C 0.129 177.525 177.300 0.161 0.000 1.161 2039 P CA 1.852 64.957 63.100 0.008 0.000 0.909 2039 P CB 0.007 31.734 31.700 0.045 0.000 0.793 2040 K N -1.506 118.979 120.400 0.143 0.000 2.593 2040 K HA 0.318 4.638 4.320 0.000 0.000 0.208 2040 K C -0.052 176.689 176.600 0.236 0.000 1.051 2040 K CA -0.088 56.345 56.287 0.244 0.000 1.111 2040 K CB 0.396 32.986 32.500 0.149 0.000 0.849 2040 K HN 0.173 nan 8.250 nan 0.000 0.479 2041 I N 1.196 121.864 120.570 0.163 0.000 2.493 2041 I HA 0.302 4.472 4.170 0.000 0.000 0.279 2041 I C -1.247 174.911 176.117 0.067 0.000 1.045 2041 I CA -0.768 60.612 61.300 0.133 0.000 1.106 2041 I CB 0.753 38.775 38.000 0.037 0.000 1.216 2041 I HN 0.024 nan 8.210 nan 0.000 0.459 2042 W N 5.870 127.169 121.300 -0.001 0.000 2.736 2042 W HA 0.730 5.390 4.660 0.000 0.000 0.355 2042 W C -0.211 176.315 176.519 0.011 0.000 1.102 2042 W CA -0.728 56.613 57.345 -0.007 0.000 1.164 2042 W CB 1.583 31.028 29.460 -0.026 0.000 1.422 2042 W HN 0.516 nan 8.180 nan 0.000 0.572 2043 C N 0.124 119.580 119.300 0.259 0.000 3.086 2043 C HA 0.948 5.409 4.460 0.000 0.000 0.311 2043 C C -0.450 174.638 174.990 0.164 0.000 1.260 2043 C CA -1.156 57.966 59.018 0.174 0.000 1.426 2043 C CB 0.743 28.558 27.740 0.125 0.000 1.826 2043 C HN 1.007 nan 8.230 nan 0.000 0.474 2044 A N 1.498 124.390 122.820 0.120 0.000 2.276 2044 A HA 0.838 5.158 4.320 0.000 0.000 0.316 2044 A C 0.289 177.938 177.584 0.109 0.000 1.229 2044 A CA 0.317 52.403 52.037 0.083 0.000 0.851 2044 A CB 0.430 19.466 19.000 0.060 0.000 1.165 2044 A HN 2.121 nan 8.150 nan 0.000 0.513 2045 G N 0.842 109.714 108.800 0.120 0.000 2.335 2045 G HA2 0.661 4.621 3.960 0.000 0.000 0.316 2045 G HA3 0.661 4.621 3.960 0.000 0.000 0.316 2045 G C -0.343 174.636 174.900 0.131 0.000 1.129 2045 G CA 0.273 45.486 45.100 0.187 0.000 0.899 2045 G HN 1.473 nan 8.290 nan 0.000 0.448 2046 A N 1.539 124.442 122.820 0.138 0.000 2.422 2046 A HA 1.026 5.346 4.320 0.000 0.000 0.302 2046 A C 0.419 178.108 177.584 0.175 0.000 1.041 2046 A CA 0.254 52.361 52.037 0.117 0.000 0.708 2046 A CB 1.537 20.582 19.000 0.074 0.000 1.257 2046 A HN 2.410 nan 8.150 nan 0.000 0.414 2047 G N -0.015 108.862 108.800 0.128 0.000 2.250 2047 G HA2 0.273 4.233 3.960 0.000 0.000 0.196 2047 G HA3 0.273 4.233 3.960 0.000 0.000 0.196 2047 G C -0.219 174.753 174.900 0.119 0.000 1.308 2047 G CA -0.131 45.071 45.100 0.170 0.000 1.207 2047 G HN 1.289 nan 8.290 nan 0.000 0.505 2048 T N 2.255 116.882 114.554 0.121 0.000 2.765 2048 T HA 0.446 4.796 4.350 0.000 0.000 0.284 2048 T C 1.824 176.564 174.700 0.067 0.000 0.946 2048 T CA 1.138 63.285 62.100 0.078 0.000 1.185 2048 T CB 0.991 69.897 68.868 0.063 0.000 0.887 2048 T HN 1.635 nan 8.240 nan 0.000 0.532 2049 A N 4.504 127.361 122.820 0.062 0.000 1.881 2049 A HA -0.179 4.141 4.320 0.000 0.000 0.219 2049 A C 2.599 180.210 177.584 0.045 0.000 1.215 2049 A CA 2.205 54.282 52.037 0.067 0.000 0.648 2049 A CB -1.247 17.788 19.000 0.057 0.000 0.832 2049 A HN 0.958 nan 8.150 nan 0.000 0.455 2050 A N -0.830 122.005 122.820 0.025 0.000 1.940 2050 A HA -0.193 4.127 4.320 0.000 0.000 0.219 2050 A C 1.761 179.329 177.584 -0.026 0.000 1.176 2050 A CA 2.028 54.064 52.037 -0.001 0.000 0.631 2050 A CB -0.555 18.446 19.000 0.002 0.000 0.814 2050 A HN 0.525 nan 8.150 nan 0.000 0.446 2051 D N -0.775 119.616 120.400 -0.015 0.000 2.194 2051 D HA -0.080 4.560 4.640 0.000 0.000 0.204 2051 D C 2.332 178.597 176.300 -0.058 0.000 0.964 2051 D CA 1.858 55.836 54.000 -0.037 0.000 0.846 2051 D CB -0.557 40.229 40.800 -0.024 0.000 0.962 2051 D HN 0.627 nan 8.370 nan 0.000 0.490 2052 T N -1.106 113.429 114.554 -0.031 0.000 2.867 2052 T HA -0.144 4.206 4.350 0.000 0.000 0.268 2052 T C 1.857 176.400 174.700 -0.263 0.000 1.057 2052 T CA 1.226 63.293 62.100 -0.055 0.000 1.136 2052 T CB 0.062 68.983 68.868 0.089 0.000 0.874 2052 T HN -0.076 nan 8.240 nan 0.000 0.466 2053 E N 2.080 122.111 120.200 -0.281 0.000 2.016 2053 E HA 0.161 4.511 4.350 0.000 0.000 0.190 2053 E C 2.451 178.899 176.600 -0.253 0.000 0.985 2053 E CA 1.403 57.562 56.400 -0.401 0.000 0.802 2053 E CB -0.971 28.601 29.700 -0.213 0.000 0.762 2053 E HN 0.538 nan 8.360 nan 0.000 0.448 2054 A N 0.300 123.027 122.820 -0.156 0.000 1.883 2054 A HA -0.162 4.158 4.320 0.000 0.000 0.217 2054 A C 2.526 180.027 177.584 -0.138 0.000 1.186 2054 A CA 1.789 53.752 52.037 -0.123 0.000 0.624 2054 A CB -1.025 17.924 19.000 -0.085 0.000 0.822 2054 A HN 0.257 nan 8.150 nan 0.000 0.444 2055 V N -0.687 119.147 119.914 -0.133 0.000 2.970 2055 V HA -0.112 4.008 4.120 0.000 0.000 0.260 2055 V C 2.475 178.477 176.094 -0.154 0.000 1.100 2055 V CA 2.340 64.561 62.300 -0.133 0.000 1.122 2055 V CB -0.519 31.259 31.823 -0.076 0.000 0.721 2055 V HN 0.661 nan 8.190 nan 0.000 0.483 2056 T N -0.913 113.535 114.554 -0.177 0.000 2.814 2056 T HA -0.128 4.222 4.350 0.000 0.000 0.254 2056 T C 1.782 176.378 174.700 -0.173 0.000 1.037 2056 T CA 1.239 63.232 62.100 -0.177 0.000 1.143 2056 T CB -0.082 68.638 68.868 -0.246 0.000 0.866 2056 T HN 0.495 nan 8.240 nan 0.000 0.431 2057 Q N 0.266 119.958 119.800 -0.180 0.000 2.217 2057 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 2057 Q C 2.147 178.065 176.000 -0.136 0.000 0.988 2057 Q CA 1.306 57.021 55.803 -0.147 0.000 0.878 2057 Q CB -0.265 28.397 28.738 -0.127 0.000 0.909 2057 Q HN 0.312 nan 8.270 nan 0.000 0.424 2058 L N 0.061 121.191 121.223 -0.154 0.000 2.004 2058 L HA -0.101 4.239 4.340 0.000 0.000 0.205 2058 L C 1.888 178.657 176.870 -0.169 0.000 1.089 2058 L CA 1.429 56.168 54.840 -0.168 0.000 0.756 2058 L CB -0.751 41.169 42.059 -0.232 0.000 0.900 2058 L HN 0.071 nan 8.230 nan 0.000 0.440 2059 I N 0.941 121.396 120.570 -0.191 0.000 2.381 2059 I HA -0.223 3.947 4.170 0.000 0.000 0.255 2059 I C 2.393 178.434 176.117 -0.127 0.000 1.140 2059 I CA 1.525 62.728 61.300 -0.163 0.000 1.404 2059 I CB -1.567 36.345 38.000 -0.146 0.000 1.075 2059 I HN 0.466 nan 8.210 nan 0.000 0.433 2060 G N -1.590 107.134 108.800 -0.126 0.000 2.426 2060 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 2060 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 2060 G C 1.743 176.585 174.900 -0.096 0.000 1.156 2060 G CA 0.808 45.838 45.100 -0.117 0.000 0.802 2060 G HN 0.446 nan 8.290 nan 0.000 0.534 2061 S N 1.090 116.733 115.700 -0.094 0.000 2.338 2061 S HA -0.145 4.325 4.470 0.000 0.000 0.218 2061 S C 2.347 176.915 174.600 -0.054 0.000 1.032 2061 S CA 1.632 59.789 58.200 -0.071 0.000 0.999 2061 S CB -0.429 62.727 63.200 -0.073 0.000 0.905 2061 S HN 0.309 nan 8.310 nan 0.000 0.439 2062 N N 1.684 120.342 118.700 -0.069 0.000 2.061 2062 N HA -0.055 4.685 4.740 0.000 0.000 0.193 2062 N C 1.756 177.251 175.510 -0.025 0.000 1.030 2062 N CA 1.414 54.432 53.050 -0.054 0.000 0.856 2062 N CB -0.646 37.788 38.487 -0.089 0.000 1.023 2062 N HN 0.404 nan 8.380 nan 0.000 0.424 2063 I N 1.411 121.951 120.570 -0.050 0.000 2.454 2063 I HA -0.185 3.985 4.170 0.000 0.000 0.254 2063 I C 2.240 178.375 176.117 0.030 0.000 1.156 2063 I CA 0.959 62.244 61.300 -0.025 0.000 1.433 2063 I CB -0.358 37.608 38.000 -0.057 0.000 1.082 2063 I HN 0.321 nan 8.210 nan 0.000 0.432 2064 E N 0.927 121.129 120.200 0.003 0.000 2.072 2064 E HA -0.188 4.162 4.350 0.000 0.000 0.190 2064 E C 2.367 178.990 176.600 0.039 0.000 0.982 2064 E CA 0.753 57.159 56.400 0.010 0.000 0.803 2064 E CB 0.020 29.708 29.700 -0.019 0.000 0.755 2064 E HN 0.430 nan 8.360 nan 0.000 0.453 2065 L N 0.555 121.804 121.223 0.043 0.000 2.191 2065 L HA -0.165 4.175 4.340 0.000 0.000 0.212 2065 L C 2.788 179.723 176.870 0.108 0.000 1.103 2065 L CA 1.028 55.905 54.840 0.062 0.000 0.769 2065 L CB -0.520 41.566 42.059 0.045 0.000 0.908 2065 L HN 0.345 nan 8.230 nan 0.000 0.438 2066 H N -0.825 118.250 119.070 0.008 0.000 2.403 2066 H HA -0.093 4.463 4.556 0.000 0.000 0.298 2066 H C 2.357 177.715 175.328 0.049 0.000 1.059 2066 H CA 1.401 57.458 56.048 0.015 0.000 1.363 2066 H CB 0.445 30.191 29.762 -0.025 0.000 1.410 2066 H HN 0.276 nan 8.280 nan 0.000 0.528 2067 S N -0.077 115.697 115.700 0.123 0.000 2.507 2067 S HA -0.052 4.418 4.470 0.000 0.000 0.235 2067 S C 1.825 176.435 174.600 0.017 0.000 0.988 2067 S CA 0.456 58.692 58.200 0.060 0.000 0.944 2067 S CB -0.086 63.155 63.200 0.068 0.000 0.762 2067 S HN 0.251 nan 8.310 nan 0.000 0.526 2068 L N -0.346 120.893 121.223 0.027 0.000 2.316 2068 L HA 0.362 4.702 4.340 0.000 0.000 0.207 2068 L C 1.953 178.836 176.870 0.021 0.000 1.070 2068 L CA 1.013 55.865 54.840 0.020 0.000 0.820 2068 L CB -1.153 40.923 42.059 0.028 0.000 0.992 2068 L HN 0.380 nan 8.230 nan 0.000 0.466 2069 Y N 0.673 120.912 120.300 -0.101 0.000 2.181 2069 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 2069 Y C 2.517 178.333 175.900 -0.141 0.000 1.146 2069 Y CA 2.119 60.149 58.100 -0.116 0.000 1.164 2069 Y CB -0.042 38.332 38.460 -0.144 0.000 0.982 2069 Y HN 0.316 nan 8.280 nan 0.000 0.515 2070 T N -3.664 110.891 114.554 0.002 0.000 3.107 2070 T HA 0.080 4.430 4.350 0.000 0.000 0.249 2070 T C 0.826 175.503 174.700 -0.039 0.000 1.096 2070 T CA 0.478 62.550 62.100 -0.047 0.000 1.012 2070 T CB -0.543 68.230 68.868 -0.158 0.000 0.977 2070 T HN 0.269 nan 8.240 nan 0.000 0.527 2071 S N 0.708 116.387 115.700 -0.035 0.000 3.581 2071 S HA -0.172 4.298 4.470 0.000 0.000 0.354 2071 S C 0.076 174.671 174.600 -0.008 0.000 1.059 2071 S CA 0.494 58.680 58.200 -0.024 0.000 1.060 2071 S CB -1.643 61.537 63.200 -0.034 0.000 0.908 2071 S HN 0.795 nan 8.310 nan 0.000 0.475 2072 R N 0.256 120.757 120.500 0.000 0.000 2.673 2072 R HA 0.311 4.651 4.340 0.000 0.000 0.281 2072 R C -0.609 175.713 176.300 0.038 0.000 0.991 2072 R CA -0.905 55.207 56.100 0.020 0.000 0.896 2072 R CB 1.088 31.403 30.300 0.025 0.000 1.201 2072 R HN 0.164 nan 8.270 nan 0.000 0.457 2073 E N 3.027 123.252 120.200 0.041 0.000 2.414 2073 E HA 0.071 4.421 4.350 0.000 0.000 0.263 2073 E C -2.145 174.495 176.600 0.067 0.000 1.000 2073 E CA -1.264 55.165 56.400 0.048 0.000 0.914 2073 E CB 0.536 30.263 29.700 0.044 0.000 0.948 2073 E HN 0.230 nan 8.360 nan 0.000 0.444 2074 P HA 0.168 nan 4.420 nan 0.000 0.275 2074 P C -0.449 176.891 177.300 0.067 0.000 1.227 2074 P CA 0.046 63.192 63.100 0.076 0.000 0.781 2074 P CB 0.710 32.440 31.700 0.050 0.000 0.906 2075 R N 1.665 122.202 120.500 0.063 0.000 2.604 2075 R HA 0.318 4.658 4.340 0.000 0.000 0.287 2075 R C 1.041 177.371 176.300 0.051 0.000 0.970 2075 R CA -0.922 55.217 56.100 0.065 0.000 0.946 2075 R CB 1.188 31.521 30.300 0.055 0.000 1.127 2075 R HN 0.148 nan 8.270 nan 0.000 0.473 2076 V N 2.131 122.094 119.914 0.082 0.000 2.343 2076 V HA -0.214 3.906 4.120 0.000 0.000 0.247 2076 V C 2.224 178.369 176.094 0.084 0.000 1.051 2076 V CA 2.146 64.501 62.300 0.091 0.000 1.036 2076 V CB -0.274 31.619 31.823 0.116 0.000 0.654 2076 V HN 0.736 nan 8.190 nan 0.000 0.451 2077 V N -1.029 118.895 119.914 0.016 0.000 2.867 2077 V HA -0.178 3.942 4.120 0.000 0.000 0.260 2077 V C 2.218 178.280 176.094 -0.053 0.000 1.099 2077 V CA 2.409 64.701 62.300 -0.013 0.000 1.122 2077 V CB -0.078 31.684 31.823 -0.102 0.000 0.708 2077 V HN 0.572 nan 8.190 nan 0.000 0.490 2078 S N 0.913 116.585 115.700 -0.046 0.000 2.345 2078 S HA 0.053 4.523 4.470 0.000 0.000 0.219 2078 S C 2.229 176.777 174.600 -0.086 0.000 1.031 2078 S CA 1.404 59.549 58.200 -0.092 0.000 0.984 2078 S CB -0.617 62.508 63.200 -0.126 0.000 0.874 2078 S HN 0.910 nan 8.310 nan 0.000 0.451 2079 A N 1.043 123.834 122.820 -0.049 0.000 2.024 2079 A HA -0.058 4.262 4.320 0.000 0.000 0.220 2079 A C 2.098 179.666 177.584 -0.027 0.000 1.164 2079 A CA 1.198 53.210 52.037 -0.042 0.000 0.643 2079 A CB -0.610 18.381 19.000 -0.016 0.000 0.806 2079 A HN 0.420 nan 8.150 nan 0.000 0.451 2080 L N -1.032 120.185 121.223 -0.010 0.000 1.988 2080 L HA -0.145 4.195 4.340 0.000 0.000 0.207 2080 L C 2.548 179.371 176.870 -0.079 0.000 1.071 2080 L CA 2.391 57.210 54.840 -0.035 0.000 0.744 2080 L CB -0.463 41.539 42.059 -0.095 0.000 0.893 2080 L HN 0.400 nan 8.230 nan 0.000 0.433 2081 Q N -0.898 118.842 119.800 -0.100 0.000 2.181 2081 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 2081 Q C 2.002 177.965 176.000 -0.063 0.000 0.980 2081 Q CA 2.158 57.904 55.803 -0.094 0.000 0.862 2081 Q CB -0.136 28.541 28.738 -0.102 0.000 0.905 2081 Q HN 0.570 nan 8.270 nan 0.000 0.429 2082 M N -1.306 118.252 119.600 -0.069 0.000 2.236 2082 M HA -0.049 4.431 4.480 0.000 0.000 0.266 2082 M C 1.810 178.097 176.300 -0.021 0.000 1.070 2082 M CA 0.911 56.176 55.300 -0.058 0.000 1.137 2082 M CB -0.101 32.438 32.600 -0.102 0.000 1.378 2082 M HN 0.155 nan 8.290 nan 0.000 0.426 2083 L N 0.464 121.670 121.223 -0.028 0.000 2.005 2083 L HA -0.205 4.135 4.340 0.000 0.000 0.207 2083 L C 2.631 179.522 176.870 0.036 0.000 1.072 2083 L CA 1.419 56.259 54.840 0.002 0.000 0.744 2083 L CB -0.621 41.427 42.059 -0.017 0.000 0.895 2083 L HN 0.272 nan 8.230 nan 0.000 0.433 2084 K N 0.304 120.706 120.400 0.003 0.000 2.032 2084 K HA -0.300 4.020 4.320 0.000 0.000 0.218 2084 K C 2.041 178.685 176.600 0.073 0.000 1.054 2084 K CA 2.119 58.409 56.287 0.006 0.000 0.941 2084 K CB -0.176 32.291 32.500 -0.054 0.000 0.720 2084 K HN 0.287 nan 8.250 nan 0.000 0.449 2085 Q N -1.449 118.399 119.800 0.080 0.000 2.378 2085 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 2085 Q C 1.826 177.948 176.000 0.203 0.000 0.954 2085 Q CA 1.186 57.076 55.803 0.145 0.000 0.901 2085 Q CB 0.016 28.810 28.738 0.093 0.000 0.981 2085 Q HN 0.516 nan 8.270 nan 0.000 0.483 2086 H N 0.452 119.560 119.070 0.064 0.000 2.317 2086 H HA 0.030 4.586 4.556 0.000 0.000 0.304 2086 H C 1.706 177.082 175.328 0.080 0.000 1.067 2086 H CA 1.220 57.299 56.048 0.052 0.000 1.352 2086 H CB -0.018 29.719 29.762 -0.042 0.000 1.398 2086 H HN 0.094 nan 8.280 nan 0.000 0.510 2087 L N -0.728 120.531 121.223 0.060 0.000 2.127 2087 L HA -0.171 4.169 4.340 0.000 0.000 0.211 2087 L C 2.069 178.995 176.870 0.094 0.000 1.089 2087 L CA 1.220 56.054 54.840 -0.010 0.000 0.757 2087 L CB -0.436 41.623 42.059 0.001 0.000 0.899 2087 L HN 0.294 nan 8.230 nan 0.000 0.434 2088 F N 0.859 120.811 119.950 0.003 0.000 2.293 2088 F HA -0.131 4.396 4.527 0.000 0.000 0.297 2088 F C 2.484 178.307 175.800 0.038 0.000 1.089 2088 F CA 1.194 59.209 58.000 0.025 0.000 1.377 2088 F CB -0.178 38.834 39.000 0.021 0.000 1.051 2088 F HN -0.122 nan 8.300 nan 0.000 0.511 2089 K N -0.592 119.800 120.400 -0.013 0.000 2.160 2089 K HA -0.233 4.087 4.320 0.000 0.000 0.206 2089 K C 0.667 177.153 176.600 -0.191 0.000 1.047 2089 K CA 1.641 57.860 56.287 -0.112 0.000 0.930 2089 K CB -0.437 32.090 32.500 0.046 0.000 0.720 2089 K HN 0.393 nan 8.250 nan 0.000 0.450 2090 Y N 1.483 121.639 120.300 -0.240 0.000 2.811 2090 Y HA 0.106 4.656 4.550 0.000 0.000 0.330 2090 Y C -0.133 175.711 175.900 -0.093 0.000 1.081 2090 Y CA -0.795 57.203 58.100 -0.169 0.000 1.408 2090 Y CB 0.460 38.800 38.460 -0.201 0.000 1.235 2090 Y HN 0.060 nan 8.280 nan 0.000 0.529 2091 Q N 0.383 120.138 119.800 -0.076 0.000 2.299 2091 Q HA -0.289 4.051 4.340 0.000 0.000 0.291 2091 Q C 1.581 177.508 176.000 -0.121 0.000 1.133 2091 Q CA 1.459 57.233 55.803 -0.048 0.000 0.941 2091 Q CB -1.724 27.032 28.738 0.030 0.000 1.296 2091 Q HN 0.957 nan 8.270 nan 0.000 0.531 2092 G N -0.996 107.666 108.800 -0.230 0.000 2.179 2092 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 2092 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 2092 G C 0.539 175.199 174.900 -0.400 0.000 0.977 2092 G CA 0.374 45.084 45.100 -0.649 0.000 0.641 2092 G HN 0.606 nan 8.290 nan 0.000 0.533 2093 H N -0.123 118.878 119.070 -0.114 0.000 2.567 2093 H HA 0.184 4.740 4.556 0.000 0.000 0.276 2093 H C 1.159 176.469 175.328 -0.030 0.000 1.016 2093 H CA 0.896 56.922 56.048 -0.037 0.000 1.186 2093 H CB 0.286 30.056 29.762 0.014 0.000 1.351 2093 H HN 0.390 nan 8.280 nan 0.000 0.605 2094 I N 0.934 121.503 120.570 -0.002 0.000 2.355 2094 I HA 0.152 4.322 4.170 0.000 0.000 0.288 2094 I C 0.782 176.837 176.117 -0.103 0.000 0.999 2094 I CA -0.444 60.817 61.300 -0.064 0.000 1.163 2094 I CB 1.889 39.789 38.000 -0.165 0.000 1.316 2094 I HN -0.004 nan 8.210 nan 0.000 0.454 2095 G N 5.910 114.687 108.800 -0.039 0.000 3.636 2095 G HA2 0.506 4.466 3.960 0.000 0.000 0.260 2095 G HA3 0.506 4.466 3.960 0.000 0.000 0.260 2095 G C 0.094 175.013 174.900 0.032 0.000 1.014 2095 G CA -0.150 44.962 45.100 0.020 0.000 1.797 2095 G HN 0.655 nan 8.290 nan 0.000 0.637 2096 A N 1.060 123.787 122.820 -0.155 0.000 2.318 2096 A HA 0.781 5.101 4.320 0.000 0.000 0.324 2096 A C -1.452 175.952 177.584 -0.300 0.000 1.170 2096 A CA -0.660 51.318 52.037 -0.098 0.000 0.810 2096 A CB 1.067 20.014 19.000 -0.087 0.000 1.198 2096 A HN 0.409 nan 8.150 nan 0.000 0.484 2097 Y N 2.256 122.557 120.300 0.001 0.000 2.332 2097 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 2097 Y C -0.339 175.536 175.900 -0.042 0.000 0.978 2097 Y CA -0.456 57.620 58.100 -0.039 0.000 1.205 2097 Y CB 1.558 40.003 38.460 -0.025 0.000 1.131 2097 Y HN 0.544 nan 8.280 nan 0.000 0.462 2098 L N 4.420 125.656 121.223 0.021 0.000 2.354 2098 L HA 0.654 4.994 4.340 0.000 0.000 0.269 2098 L C -0.590 176.294 176.870 0.023 0.000 1.005 2098 L CA -0.974 53.890 54.840 0.040 0.000 0.819 2098 L CB 2.484 44.564 42.059 0.036 0.000 1.311 2098 L HN 0.490 nan 8.230 nan 0.000 0.423 2099 I N 2.612 123.213 120.570 0.052 0.000 2.330 2099 I HA 0.330 4.500 4.170 0.000 0.000 0.289 2099 I C -0.642 175.522 176.117 0.079 0.000 1.001 2099 I CA -0.633 60.701 61.300 0.057 0.000 1.193 2099 I CB 1.946 39.978 38.000 0.054 0.000 1.345 2099 I HN 0.206 nan 8.210 nan 0.000 0.461 2100 V N 6.374 126.344 119.914 0.093 0.000 2.384 2100 V HA 0.778 4.898 4.120 0.000 0.000 0.287 2100 V C 0.123 176.256 176.094 0.066 0.000 1.020 2100 V CA -0.130 62.233 62.300 0.104 0.000 0.850 2100 V CB 1.476 33.380 31.823 0.135 0.000 0.987 2100 V HN 0.874 nan 8.190 nan 0.000 0.436 2101 A N 4.000 126.859 122.820 0.063 0.000 2.566 2101 A HA 1.073 5.393 4.320 0.000 0.000 0.292 2101 A C -0.139 177.484 177.584 0.066 0.000 1.112 2101 A CA -0.070 51.972 52.037 0.008 0.000 0.707 2101 A CB 2.208 21.210 19.000 0.005 0.000 1.302 2101 A HN 1.546 nan 8.150 nan 0.000 0.409 2102 G N -1.610 107.209 108.800 0.031 0.000 2.315 2102 G HA2 0.629 4.589 3.960 0.000 0.000 0.294 2102 G HA3 0.629 4.589 3.960 0.000 0.000 0.294 2102 G C -1.280 173.635 174.900 0.025 0.000 1.300 2102 G CA 0.244 45.388 45.100 0.074 0.000 0.843 2102 G HN 2.040 nan 8.290 nan 0.000 0.527 2103 V N -0.914 119.025 119.914 0.042 0.000 2.540 2103 V HA 0.855 4.975 4.120 0.000 0.000 0.302 2103 V C -0.856 175.269 176.094 0.052 0.000 1.035 2103 V CA -0.516 61.786 62.300 0.004 0.000 0.873 2103 V CB 1.220 33.025 31.823 -0.031 0.000 0.992 2103 V HN 1.147 nan 8.190 nan 0.000 0.428 2104 D N 3.382 123.821 120.400 0.064 0.000 2.566 2104 D HA 0.610 5.250 4.640 0.000 0.000 0.254 2104 D C -2.408 173.925 176.300 0.055 0.000 1.090 2104 D CA -2.264 51.785 54.000 0.081 0.000 1.034 2104 D CB 1.141 42.019 40.800 0.129 0.000 1.434 2104 D HN 0.232 nan 8.370 nan 0.000 0.509 2105 P HA -0.111 nan 4.420 nan 0.000 0.223 2105 P C 0.761 178.089 177.300 0.048 0.000 1.140 2105 P CA 1.610 64.736 63.100 0.042 0.000 0.783 2105 P CB -0.169 31.559 31.700 0.046 0.000 0.759 2106 T N -5.756 108.850 114.554 0.086 0.000 3.069 2106 T HA 0.521 4.871 4.350 0.000 0.000 0.252 2106 T C 0.950 175.650 174.700 0.001 0.000 1.053 2106 T CA 0.165 62.327 62.100 0.103 0.000 0.964 2106 T CB 0.332 69.329 68.868 0.214 0.000 1.005 2106 T HN 0.293 nan 8.240 nan 0.000 0.532 2107 G N 1.778 110.514 108.800 -0.107 0.000 2.297 2107 G HA2 0.186 4.146 3.960 0.000 0.000 0.209 2107 G HA3 0.186 4.146 3.960 0.000 0.000 0.209 2107 G C -0.677 173.952 174.900 -0.451 0.000 1.267 2107 G CA -0.487 44.461 45.100 -0.253 0.000 1.127 2107 G HN 1.035 nan 8.290 nan 0.000 0.498 2108 S N 0.292 115.688 115.700 -0.505 0.000 2.508 2108 S HA 0.792 5.262 4.470 0.000 0.000 0.284 2108 S C -0.551 173.626 174.600 -0.705 0.000 1.192 2108 S CA -0.549 57.362 58.200 -0.481 0.000 1.070 2108 S CB 1.513 64.510 63.200 -0.337 0.000 1.004 2108 S HN 0.872 nan 8.310 nan 0.000 0.493 2109 H N 1.338 120.254 119.070 -0.258 0.000 2.717 2109 H HA 0.668 5.224 4.556 0.000 0.000 0.366 2109 H C -1.273 173.702 175.328 -0.588 0.000 1.132 2109 H CA -0.837 54.916 56.048 -0.493 0.000 1.180 2109 H CB 1.803 31.249 29.762 -0.526 0.000 1.678 2109 H HN 0.658 nan 8.280 nan 0.000 0.537 2110 L N 3.277 124.082 121.223 -0.697 0.000 2.482 2110 L HA 0.503 4.843 4.340 0.000 0.000 0.269 2110 L C -2.081 174.511 176.870 -0.463 0.000 0.967 2110 L CA -0.356 54.200 54.840 -0.473 0.000 0.851 2110 L CB 0.810 42.739 42.059 -0.217 0.000 1.242 2110 L HN 0.274 nan 8.230 nan 0.000 0.404 2111 F N 1.726 121.674 119.950 -0.004 0.000 2.603 2111 F HA 0.834 5.361 4.527 0.000 0.000 0.317 2111 F C 0.071 175.861 175.800 -0.017 0.000 1.066 2111 F CA -0.788 57.199 58.000 -0.021 0.000 0.941 2111 F CB 2.422 41.406 39.000 -0.027 0.000 1.291 2111 F HN 0.498 nan 8.300 nan 0.000 0.472 2112 S N 1.255 117.069 115.700 0.190 0.000 2.526 2112 S HA 0.902 5.372 4.470 0.000 0.000 0.293 2112 S C -1.184 173.420 174.600 0.007 0.000 1.092 2112 S CA -0.602 57.630 58.200 0.053 0.000 0.980 2112 S CB 1.472 64.673 63.200 0.001 0.000 1.048 2112 S HN 0.475 nan 8.310 nan 0.000 0.483 2113 I N 3.584 124.112 120.570 -0.070 0.000 2.436 2113 I HA 0.426 4.596 4.170 0.000 0.000 0.289 2113 I C 0.007 176.026 176.117 -0.163 0.000 1.010 2113 I CA -0.628 60.641 61.300 -0.053 0.000 1.098 2113 I CB 1.681 39.665 38.000 -0.026 0.000 1.266 2113 I HN 0.685 nan 8.210 nan 0.000 0.434 2114 H N 3.713 122.771 119.070 -0.021 0.000 2.544 2114 H HA 0.371 4.927 4.556 0.000 0.000 0.342 2114 H C 0.757 175.906 175.328 -0.299 0.000 1.185 2114 H CA -0.526 55.463 56.048 -0.098 0.000 1.264 2114 H CB 1.896 31.717 29.762 0.099 0.000 1.607 2114 H HN 0.743 nan 8.280 nan 0.000 0.550 2115 A N 0.919 123.374 122.820 -0.607 0.000 2.019 2115 A HA -0.176 4.144 4.320 0.000 0.000 0.219 2115 A C 1.562 179.005 177.584 -0.235 0.000 1.164 2115 A CA 1.284 52.996 52.037 -0.542 0.000 0.644 2115 A CB -0.533 18.000 19.000 -0.779 0.000 0.805 2115 A HN 0.690 nan 8.150 nan 0.000 0.449 2116 H N -1.579 117.471 119.070 -0.034 0.000 2.551 2116 H HA 0.172 4.728 4.556 0.000 0.000 0.266 2116 H C 1.603 177.030 175.328 0.165 0.000 0.977 2116 H CA 0.970 57.064 56.048 0.077 0.000 1.163 2116 H CB 0.289 30.100 29.762 0.082 0.000 1.381 2116 H HN 0.644 nan 8.280 nan 0.000 0.581 2117 G N 0.870 109.767 108.800 0.161 0.000 2.175 2117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.182 2117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.182 2117 G C 0.096 174.993 174.900 -0.006 0.000 1.003 2117 G CA 0.208 45.360 45.100 0.087 0.000 0.666 2117 G HN 0.351 nan 8.290 nan 0.000 0.506 2118 S N 0.644 116.372 115.700 0.046 0.000 2.580 2118 S HA 0.704 5.174 4.470 0.000 0.000 0.274 2118 S C 0.309 174.961 174.600 0.086 0.000 1.329 2118 S CA 0.357 58.569 58.200 0.020 0.000 1.036 2118 S CB 1.862 65.061 63.200 -0.000 0.000 0.919 2118 S HN 1.390 nan 8.310 nan 0.000 0.515 2119 T N -1.092 113.472 114.554 0.016 0.000 2.900 2119 T HA 0.636 4.986 4.350 0.000 0.000 0.295 2119 T C -1.682 173.024 174.700 0.010 0.000 1.044 2119 T CA -0.936 61.168 62.100 0.007 0.000 0.995 2119 T CB 1.671 70.465 68.868 -0.124 0.000 1.072 2119 T HN 0.511 nan 8.240 nan 0.000 0.473 2120 D N 1.057 121.490 120.400 0.054 0.000 2.780 2120 D HA 0.464 5.104 4.640 0.000 0.000 0.242 2120 D C -1.088 175.283 176.300 0.118 0.000 1.135 2120 D CA -0.373 53.668 54.000 0.069 0.000 0.859 2120 D CB 2.837 43.711 40.800 0.122 0.000 1.530 2120 D HN 0.517 nan 8.370 nan 0.000 0.493 2121 V N 1.225 121.206 119.914 0.111 0.000 2.483 2121 V HA 0.915 5.035 4.120 0.000 0.000 0.295 2121 V C -0.057 176.070 176.094 0.056 0.000 1.035 2121 V CA 0.139 62.588 62.300 0.248 0.000 0.896 2121 V CB 1.296 33.285 31.823 0.277 0.000 0.986 2121 V HN 0.713 nan 8.190 nan 0.000 0.447 2122 G N 4.095 112.868 108.800 -0.045 0.000 2.548 2122 G HA2 0.369 4.329 3.960 0.000 0.000 0.301 2122 G HA3 0.369 4.329 3.960 0.000 0.000 0.301 2122 G C -1.070 173.630 174.900 -0.334 0.000 1.349 2122 G CA -0.131 44.863 45.100 -0.176 0.000 0.792 2122 G HN 0.620 nan 8.290 nan 0.000 0.481 2123 Y N -0.744 119.350 120.300 -0.344 0.000 2.522 2123 Y HA 0.309 4.859 4.550 0.000 0.000 0.277 2123 Y C 0.523 176.234 175.900 -0.316 0.000 1.104 2123 Y CA 0.439 58.360 58.100 -0.298 0.000 1.260 2123 Y CB 0.567 38.771 38.460 -0.427 0.000 1.151 2123 Y HN 0.522 nan 8.280 nan 0.000 0.539 2124 Y N -1.226 118.913 120.300 -0.267 0.000 2.457 2124 Y HA 0.778 5.328 4.550 0.000 0.000 0.343 2124 Y C -1.483 174.352 175.900 -0.109 0.000 0.994 2124 Y CA -2.129 55.841 58.100 -0.216 0.000 1.031 2124 Y CB 1.184 39.421 38.460 -0.371 0.000 1.246 2124 Y HN -0.286 nan 8.280 nan 0.000 0.449 2125 L N 3.445 124.736 121.223 0.113 0.000 2.434 2125 L HA 0.800 5.140 4.340 0.000 0.000 0.260 2125 L C -0.932 175.994 176.870 0.094 0.000 0.983 2125 L CA -0.917 53.970 54.840 0.078 0.000 0.820 2125 L CB 2.874 44.958 42.059 0.042 0.000 1.361 2125 L HN 0.946 nan 8.230 nan 0.000 0.410 2126 S N 2.098 117.849 115.700 0.085 0.000 2.541 2126 S HA 0.864 5.334 4.470 0.000 0.000 0.271 2126 S C -1.255 173.380 174.600 0.058 0.000 1.133 2126 S CA -0.776 57.464 58.200 0.068 0.000 0.876 2126 S CB 2.179 65.420 63.200 0.067 0.000 1.105 2126 S HN 0.513 nan 8.310 nan 0.000 0.470 2127 L N 1.252 122.500 121.223 0.041 0.000 2.359 2127 L HA 0.888 5.228 4.340 0.000 0.000 0.256 2127 L C 0.555 177.431 176.870 0.009 0.000 1.026 2127 L CA -0.054 54.804 54.840 0.030 0.000 0.828 2127 L CB 2.060 44.134 42.059 0.026 0.000 1.406 2127 L HN 1.380 nan 8.230 nan 0.000 0.413 2128 G N 0.367 109.150 108.800 -0.028 0.000 2.631 2128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.504 2128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.504 2128 G C 0.451 175.327 174.900 -0.040 0.000 1.306 2128 G CA -0.001 45.070 45.100 -0.048 0.000 0.897 2128 G HN 0.928 nan 8.290 nan 0.000 0.520 2129 S N -1.180 114.499 115.700 -0.036 0.000 2.442 2129 S HA 0.199 4.669 4.470 0.000 0.000 0.236 2129 S C 2.042 176.636 174.600 -0.010 0.000 1.007 2129 S CA 1.825 60.010 58.200 -0.025 0.000 0.965 2129 S CB 0.001 63.188 63.200 -0.021 0.000 0.773 2129 S HN 2.198 nan 8.310 nan 0.000 0.504 2130 G N 0.505 109.301 108.800 -0.007 0.000 3.502 2130 G HA2 0.223 4.183 3.960 0.000 0.000 0.267 2130 G HA3 0.223 4.183 3.960 0.000 0.000 0.267 2130 G C 0.991 175.897 174.900 0.012 0.000 1.090 2130 G CA 0.325 45.427 45.100 0.002 0.000 0.795 2130 G HN 0.491 nan 8.290 nan 0.000 0.535 2131 S N 0.224 115.931 115.700 0.011 0.000 2.374 2131 S HA -0.139 4.331 4.470 0.000 0.000 0.227 2131 S C 2.267 176.886 174.600 0.032 0.000 1.037 2131 S CA 1.220 59.434 58.200 0.024 0.000 1.024 2131 S CB -0.085 63.130 63.200 0.024 0.000 0.861 2131 S HN 0.223 nan 8.310 nan 0.000 0.456 2132 L N 1.056 122.295 121.223 0.028 0.000 2.179 2132 L HA 0.256 4.596 4.340 0.000 0.000 0.208 2132 L C 2.700 179.590 176.870 0.034 0.000 1.096 2132 L CA 1.256 56.115 54.840 0.031 0.000 0.779 2132 L CB -0.841 41.234 42.059 0.026 0.000 0.922 2132 L HN 0.371 nan 8.230 nan 0.000 0.443 2133 A N -0.340 122.500 122.820 0.035 0.000 1.873 2133 A HA -0.124 4.196 4.320 0.000 0.000 0.215 2133 A C 2.501 180.113 177.584 0.046 0.000 1.186 2133 A CA 1.708 53.771 52.037 0.044 0.000 0.616 2133 A CB -0.918 18.111 19.000 0.049 0.000 0.823 2133 A HN 0.349 nan 8.150 nan 0.000 0.442 2134 A N -1.029 121.815 122.820 0.040 0.000 1.877 2134 A HA -0.117 4.203 4.320 0.000 0.000 0.216 2134 A C 2.171 179.780 177.584 0.041 0.000 1.186 2134 A CA 2.235 54.297 52.037 0.043 0.000 0.620 2134 A CB -0.501 18.521 19.000 0.037 0.000 0.822 2134 A HN 0.565 nan 8.150 nan 0.000 0.443 2135 M N 0.207 119.832 119.600 0.042 0.000 2.358 2135 M HA 0.029 4.509 4.480 0.000 0.000 0.264 2135 M C 1.898 178.207 176.300 0.014 0.000 1.064 2135 M CA 1.341 56.666 55.300 0.041 0.000 1.093 2135 M CB -0.538 32.100 32.600 0.064 0.000 1.401 2135 M HN 0.373 nan 8.290 nan 0.000 0.440 2136 A N -1.237 121.595 122.820 0.020 0.000 1.930 2136 A HA 0.002 4.322 4.320 0.000 0.000 0.215 2136 A C 2.101 179.681 177.584 -0.007 0.000 1.176 2136 A CA 1.473 53.514 52.037 0.006 0.000 0.632 2136 A CB -0.913 18.099 19.000 0.020 0.000 0.819 2136 A HN 0.332 nan 8.150 nan 0.000 0.445 2137 V N 0.418 120.351 119.914 0.033 0.000 2.261 2137 V HA -0.258 3.862 4.120 0.000 0.000 0.246 2137 V C 2.573 178.690 176.094 0.038 0.000 1.047 2137 V CA 2.002 64.354 62.300 0.086 0.000 1.015 2137 V CB -0.873 31.031 31.823 0.136 0.000 0.642 2137 V HN 0.577 nan 8.190 nan 0.000 0.446 2138 L N -0.251 120.962 121.223 -0.016 0.000 2.043 2138 L HA -0.201 4.139 4.340 0.000 0.000 0.212 2138 L C 2.607 179.289 176.870 -0.313 0.000 1.075 2138 L CA 1.533 56.285 54.840 -0.146 0.000 0.752 2138 L CB -0.702 41.231 42.059 -0.210 0.000 0.891 2138 L HN 0.371 nan 8.230 nan 0.000 0.432 2139 E N -0.393 119.668 120.200 -0.233 0.000 2.347 2139 E HA -0.081 4.269 4.350 0.000 0.000 0.196 2139 E C 2.130 178.644 176.600 -0.144 0.000 1.008 2139 E CA 0.821 57.105 56.400 -0.194 0.000 0.852 2139 E CB 0.157 29.820 29.700 -0.061 0.000 0.783 2139 E HN 0.449 nan 8.360 nan 0.000 0.505 2140 S N -0.419 115.154 115.700 -0.211 0.000 2.492 2140 S HA 0.046 4.516 4.470 0.000 0.000 0.218 2140 S C 1.173 175.499 174.600 -0.457 0.000 1.016 2140 S CA 0.057 58.036 58.200 -0.368 0.000 0.916 2140 S CB 0.226 63.090 63.200 -0.559 0.000 0.791 2140 S HN 0.313 nan 8.310 nan 0.000 0.513 2141 H N -1.969 117.105 119.070 0.008 0.000 3.058 2141 H HA 0.235 4.791 4.556 0.000 0.000 0.266 2141 H C -0.777 174.580 175.328 0.049 0.000 1.135 2141 H CA -0.560 55.499 56.048 0.018 0.000 1.174 2141 H CB 0.171 29.940 29.762 0.011 0.000 1.581 2141 H HN 0.374 nan 8.280 nan 0.000 0.553 2142 W N 4.281 125.540 121.300 -0.069 0.000 2.335 2142 W HA 0.296 4.956 4.660 0.000 0.000 0.307 2142 W C -0.077 176.441 176.519 -0.002 0.000 1.117 2142 W CA -0.605 56.704 57.345 -0.060 0.000 1.228 2142 W CB 0.685 30.012 29.460 -0.222 0.000 1.240 2142 W HN -0.047 nan 8.180 nan 0.000 0.468 2143 K N 3.930 124.051 120.400 -0.465 0.000 2.295 2143 K HA 0.495 4.815 4.320 0.000 0.000 0.239 2143 K C -0.727 175.161 176.600 -1.186 0.000 0.991 2143 K CA -1.044 54.944 56.287 -0.499 0.000 0.845 2143 K CB 1.663 34.003 32.500 -0.267 0.000 1.197 2143 K HN 0.519 nan 8.250 nan 0.000 0.441 2144 Q N 0.865 120.227 119.800 -0.731 0.000 2.337 2144 Q HA -0.001 4.339 4.340 0.000 0.000 0.270 2144 Q C -0.960 174.791 176.000 -0.415 0.000 1.002 2144 Q CA 0.698 56.118 55.803 -0.639 0.000 0.888 2144 Q CB 0.323 28.939 28.738 -0.203 0.000 1.222 2144 Q HN 0.673 nan 8.270 nan 0.000 0.400 2145 D N 2.106 122.337 120.400 -0.282 0.000 2.897 2145 D HA -0.166 4.474 4.640 0.000 0.000 0.250 2145 D C -0.712 175.515 176.300 -0.122 0.000 1.086 2145 D CA 0.543 54.475 54.000 -0.113 0.000 0.799 2145 D CB -0.941 39.814 40.800 -0.074 0.000 1.043 2145 D HN 0.504 nan 8.370 nan 0.000 0.427 2146 L N -0.367 120.785 121.223 -0.119 0.000 2.425 2146 L HA 0.330 4.670 4.340 0.000 0.000 0.225 2146 L C 1.771 178.667 176.870 0.044 0.000 1.222 2146 L CA 0.352 55.145 54.840 -0.079 0.000 0.832 2146 L CB 0.277 42.293 42.059 -0.072 0.000 1.238 2146 L HN 0.333 nan 8.230 nan 0.000 0.533 2147 T N -3.469 111.076 114.554 -0.014 0.000 2.940 2147 T HA 0.237 4.587 4.350 0.000 0.000 0.288 2147 T C 0.648 175.219 174.700 -0.215 0.000 1.045 2147 T CA -0.824 61.278 62.100 0.004 0.000 1.018 2147 T CB 1.859 70.711 68.868 -0.027 0.000 1.151 2147 T HN 0.602 nan 8.240 nan 0.000 0.529 2148 K N 0.295 120.557 120.400 -0.229 0.000 2.001 2148 K HA -0.209 4.111 4.320 0.000 0.000 0.214 2148 K C 1.809 178.137 176.600 -0.454 0.000 1.050 2148 K CA 2.283 58.207 56.287 -0.606 0.000 0.934 2148 K CB -0.264 32.130 32.500 -0.176 0.000 0.718 2148 K HN 0.707 nan 8.250 nan 0.000 0.443 2149 E N 0.479 120.543 120.200 -0.228 0.000 2.152 2149 E HA -0.123 4.227 4.350 0.000 0.000 0.192 2149 E C 1.805 178.316 176.600 -0.149 0.000 0.983 2149 E CA 1.185 57.489 56.400 -0.161 0.000 0.818 2149 E CB 0.076 29.726 29.700 -0.085 0.000 0.758 2149 E HN 0.415 nan 8.360 nan 0.000 0.467 2150 E N 0.532 120.641 120.200 -0.151 0.000 2.031 2150 E HA -0.147 4.203 4.350 0.000 0.000 0.193 2150 E C 2.071 178.591 176.600 -0.133 0.000 0.994 2150 E CA 1.062 57.390 56.400 -0.120 0.000 0.800 2150 E CB -0.205 29.431 29.700 -0.106 0.000 0.752 2150 E HN 0.275 nan 8.360 nan 0.000 0.447 2151 A N 0.924 123.617 122.820 -0.212 0.000 2.070 2151 A HA -0.134 4.186 4.320 0.000 0.000 0.220 2151 A C 2.094 179.572 177.584 -0.176 0.000 1.159 2151 A CA 0.931 52.860 52.037 -0.179 0.000 0.656 2151 A CB -0.477 18.335 19.000 -0.314 0.000 0.800 2151 A HN 0.136 nan 8.150 nan 0.000 0.453 2152 I N -1.112 119.314 120.570 -0.240 0.000 2.235 2152 I HA -0.169 4.001 4.170 0.000 0.000 0.241 2152 I C 2.447 178.508 176.117 -0.092 0.000 1.085 2152 I CA 1.325 62.497 61.300 -0.214 0.000 1.378 2152 I CB -0.282 37.544 38.000 -0.289 0.000 1.076 2152 I HN 0.287 nan 8.210 nan 0.000 0.415 2153 K N 0.971 121.342 120.400 -0.048 0.000 2.059 2153 K HA -0.273 4.047 4.320 0.000 0.000 0.212 2153 K C 2.216 178.818 176.600 0.003 0.000 1.050 2153 K CA 1.848 58.138 56.287 0.005 0.000 0.927 2153 K CB -0.226 32.262 32.500 -0.020 0.000 0.714 2153 K HN 0.086 nan 8.250 nan 0.000 0.447 2154 L N 0.678 121.896 121.223 -0.009 0.000 2.046 2154 L HA -0.124 4.216 4.340 0.000 0.000 0.208 2154 L C 2.147 179.047 176.870 0.050 0.000 1.077 2154 L CA 2.149 57.008 54.840 0.032 0.000 0.747 2154 L CB -0.701 41.404 42.059 0.075 0.000 0.896 2154 L HN 0.239 nan 8.230 nan 0.000 0.432 2155 A N -2.068 120.771 122.820 0.032 0.000 1.929 2155 A HA -0.143 4.177 4.320 0.000 0.000 0.216 2155 A C 2.495 180.096 177.584 0.028 0.000 1.176 2155 A CA 1.564 53.621 52.037 0.033 0.000 0.628 2155 A CB -0.886 18.120 19.000 0.011 0.000 0.816 2155 A HN 0.494 nan 8.150 nan 0.000 0.444 2156 S N -0.233 115.488 115.700 0.035 0.000 2.368 2156 S HA -0.161 4.309 4.470 0.000 0.000 0.224 2156 S C 1.656 176.294 174.600 0.064 0.000 1.029 2156 S CA 1.535 59.781 58.200 0.076 0.000 0.988 2156 S CB -0.494 62.822 63.200 0.193 0.000 0.838 2156 S HN 0.526 nan 8.310 nan 0.000 0.462 2157 D N 1.525 121.961 120.400 0.060 0.000 2.133 2157 D HA -0.078 4.562 4.640 0.000 0.000 0.195 2157 D C 2.004 178.345 176.300 0.068 0.000 0.997 2157 D CA 1.479 55.515 54.000 0.060 0.000 0.840 2157 D CB -0.496 40.321 40.800 0.028 0.000 0.947 2157 D HN 0.509 nan 8.370 nan 0.000 0.452 2158 A N -0.000 122.855 122.820 0.059 0.000 2.119 2158 A HA -0.024 4.296 4.320 0.000 0.000 0.216 2158 A C 2.057 179.659 177.584 0.031 0.000 1.152 2158 A CA 0.381 52.452 52.037 0.057 0.000 0.708 2158 A CB -0.133 18.902 19.000 0.058 0.000 0.805 2158 A HN 0.127 nan 8.150 nan 0.000 0.460 2159 I N -0.502 120.074 120.570 0.011 0.000 2.584 2159 I HA -0.135 4.035 4.170 0.000 0.000 0.255 2159 I C 2.431 178.493 176.117 -0.091 0.000 1.145 2159 I CA 0.917 62.199 61.300 -0.030 0.000 1.462 2159 I CB -1.261 36.721 38.000 -0.030 0.000 1.102 2159 I HN 0.458 nan 8.210 nan 0.000 0.433 2160 Q N 0.995 120.751 119.800 -0.074 0.000 1.993 2160 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 2160 Q C 2.444 178.382 176.000 -0.103 0.000 0.984 2160 Q CA 2.055 57.752 55.803 -0.177 0.000 0.837 2160 Q CB -0.265 28.515 28.738 0.070 0.000 0.902 2160 Q HN 0.493 nan 8.270 nan 0.000 0.423 2161 A N 0.917 123.793 122.820 0.092 0.000 1.985 2161 A HA -0.278 4.042 4.320 0.000 0.000 0.223 2161 A C 2.157 179.782 177.584 0.069 0.000 1.189 2161 A CA 2.151 54.270 52.037 0.138 0.000 0.658 2161 A CB -1.360 17.704 19.000 0.107 0.000 0.820 2161 A HN 0.559 nan 8.150 nan 0.000 0.464 2162 G N -0.727 108.064 108.800 -0.016 0.000 2.404 2162 G HA2 -0.039 3.921 3.960 0.000 0.000 0.213 2162 G HA3 -0.039 3.921 3.960 0.000 0.000 0.213 2162 G C 1.517 176.366 174.900 -0.085 0.000 1.189 2162 G CA 0.836 45.916 45.100 -0.032 0.000 0.796 2162 G HN 0.447 nan 8.290 nan 0.000 0.532 2163 I N -0.190 120.237 120.570 -0.238 0.000 2.087 2163 I HA -0.287 3.883 4.170 0.000 0.000 0.240 2163 I C 2.690 178.659 176.117 -0.247 0.000 1.054 2163 I CA 1.724 62.792 61.300 -0.387 0.000 1.311 2163 I CB -0.229 37.283 38.000 -0.814 0.000 1.024 2163 I HN 0.376 nan 8.210 nan 0.000 0.402 2164 W N 0.585 121.891 121.300 0.010 0.000 2.381 2164 W HA -0.155 4.505 4.660 0.000 0.000 0.323 2164 W C 2.256 178.780 176.519 0.009 0.000 1.194 2164 W CA 0.942 58.292 57.345 0.008 0.000 1.296 2164 W CB -0.878 28.586 29.460 0.008 0.000 1.175 2164 W HN 0.042 nan 8.180 nan 0.000 0.465 2165 N N 0.107 118.968 118.700 0.268 0.000 2.626 2165 N HA -0.071 4.669 4.740 0.000 0.000 0.193 2165 N C -0.639 174.923 175.510 0.087 0.000 1.213 2165 N CA 0.399 53.538 53.050 0.149 0.000 0.914 2165 N CB -0.118 38.447 38.487 0.131 0.000 0.994 2165 N HN 0.034 nan 8.380 nan 0.000 0.447 2166 D N -0.545 119.897 120.400 0.069 0.000 2.896 2166 D HA 0.203 4.843 4.640 0.000 0.000 0.241 2166 D C 0.157 176.474 176.300 0.027 0.000 1.188 2166 D CA -0.592 53.429 54.000 0.035 0.000 0.879 2166 D CB 1.515 42.324 40.800 0.014 0.000 1.553 2166 D HN -0.163 nan 8.370 nan 0.000 0.515 2167 L N 2.471 123.708 121.223 0.024 0.000 2.558 2167 L HA 0.295 4.635 4.340 0.000 0.000 0.225 2167 L C 2.065 178.940 176.870 0.008 0.000 1.128 2167 L CA 0.473 55.326 54.840 0.022 0.000 0.868 2167 L CB 0.266 42.339 42.059 0.023 0.000 1.006 2167 L HN 0.569 nan 8.230 nan 0.000 0.454 2168 G N -1.140 107.661 108.800 0.002 0.000 2.683 2168 G HA2 0.040 4.000 3.960 0.000 0.000 0.213 2168 G HA3 0.040 4.000 3.960 0.000 0.000 0.213 2168 G C 0.560 175.451 174.900 -0.014 0.000 1.142 2168 G CA 0.077 45.174 45.100 -0.004 0.000 0.793 2168 G HN 0.255 nan 8.290 nan 0.000 0.534 2169 S N -1.365 114.320 115.700 -0.025 0.000 2.638 2169 S HA 0.865 5.335 4.470 0.000 0.000 0.302 2169 S C 0.111 174.664 174.600 -0.078 0.000 1.096 2169 S CA -0.021 58.148 58.200 -0.050 0.000 0.953 2169 S CB 2.227 65.391 63.200 -0.061 0.000 1.107 2169 S HN 0.781 nan 8.310 nan 0.000 0.503 2170 G N -0.288 108.445 108.800 -0.112 0.000 2.323 2170 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 2170 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 2170 G C -0.362 174.446 174.900 -0.154 0.000 1.278 2170 G CA 0.171 45.178 45.100 -0.155 0.000 0.860 2170 G HN 1.098 nan 8.290 nan 0.000 0.504 2171 S N -0.832 114.778 115.700 -0.149 0.000 4.114 2171 S HA -0.267 4.203 4.470 0.000 0.000 0.618 2171 S C 0.846 175.362 174.600 -0.140 0.000 1.937 2171 S CA 1.698 59.831 58.200 -0.111 0.000 4.228 2171 S CB -1.523 61.642 63.200 -0.059 0.000 0.216 2171 S HN 1.129 nan 8.310 nan 0.000 0.528 2172 N N 0.285 118.929 118.700 -0.094 0.000 2.448 2172 N HA 0.595 5.335 4.740 0.000 0.000 0.274 2172 N C -1.162 174.302 175.510 -0.077 0.000 1.239 2172 N CA -0.487 52.514 53.050 -0.081 0.000 0.982 2172 N CB 0.630 39.087 38.487 -0.050 0.000 1.199 2172 N HN 0.326 nan 8.380 nan 0.000 0.576 2173 V N 1.145 121.033 119.914 -0.043 0.000 2.380 2173 V HA 0.227 4.347 4.120 0.000 0.000 0.286 2173 V C -1.040 175.073 176.094 0.032 0.000 1.015 2173 V CA -0.768 61.530 62.300 -0.005 0.000 0.834 2173 V CB 1.072 32.912 31.823 0.029 0.000 1.009 2173 V HN 0.576 nan 8.190 nan 0.000 0.428 2174 D N 3.360 123.763 120.400 0.005 0.000 2.302 2174 D HA 0.594 5.234 4.640 0.000 0.000 0.248 2174 D C -0.200 176.083 176.300 -0.027 0.000 1.094 2174 D CA 0.111 54.103 54.000 -0.013 0.000 0.897 2174 D CB 2.302 43.123 40.800 0.036 0.000 1.200 2174 D HN 0.276 nan 8.370 nan 0.000 0.429 2175 V N 0.705 120.560 119.914 -0.098 0.000 3.078 2175 V HA 0.488 4.608 4.120 0.000 0.000 0.311 2175 V C -0.593 175.411 176.094 -0.149 0.000 1.138 2175 V CA -0.823 61.381 62.300 -0.160 0.000 1.007 2175 V CB 2.591 34.195 31.823 -0.365 0.000 1.045 2175 V HN 0.734 nan 8.190 nan 0.000 0.432 2176 C N 2.965 122.163 119.300 -0.170 0.000 2.516 2176 C HA 0.766 5.226 4.460 0.000 0.000 0.338 2176 C C -0.834 174.024 174.990 -0.220 0.000 1.132 2176 C CA -0.197 58.660 59.018 -0.268 0.000 1.310 2176 C CB 0.622 28.078 27.740 -0.474 0.000 1.898 2176 C HN 0.717 nan 8.230 nan 0.000 0.452 2177 V N 7.832 127.629 119.914 -0.196 0.000 2.347 2177 V HA 0.465 4.585 4.120 0.000 0.000 0.280 2177 V C 0.018 176.094 176.094 -0.030 0.000 1.021 2177 V CA -0.148 62.108 62.300 -0.074 0.000 0.847 2177 V CB 1.358 33.135 31.823 -0.077 0.000 0.990 2177 V HN 0.898 nan 8.190 nan 0.000 0.444 2178 M N 4.242 123.865 119.600 0.037 0.000 2.131 2178 M HA 0.418 4.898 4.480 0.000 0.000 0.345 2178 M C -0.051 176.271 176.300 0.036 0.000 1.060 2178 M CA -0.018 55.298 55.300 0.028 0.000 1.011 2178 M CB 0.973 33.591 32.600 0.030 0.000 1.328 2178 M HN 0.621 nan 8.290 nan 0.000 0.396 2179 E N 1.664 121.894 120.200 0.050 0.000 2.313 2179 E HA 0.275 4.625 4.350 0.000 0.000 0.272 2179 E C 0.628 177.205 176.600 -0.038 0.000 1.038 2179 E CA -0.225 56.183 56.400 0.015 0.000 0.863 2179 E CB 1.320 31.071 29.700 0.085 0.000 1.060 2179 E HN 0.664 nan 8.360 nan 0.000 0.402 2180 I N 2.518 123.032 120.570 -0.094 0.000 2.252 2180 I HA -0.179 3.991 4.170 0.000 0.000 0.245 2180 I C 1.913 178.010 176.117 -0.034 0.000 1.102 2180 I CA 1.350 62.602 61.300 -0.080 0.000 1.385 2180 I CB -0.398 37.535 38.000 -0.112 0.000 1.064 2180 I HN 0.755 nan 8.210 nan 0.000 0.414 2181 G N 1.279 110.066 108.800 -0.022 0.000 2.464 2181 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 2181 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 2181 G C 1.019 175.925 174.900 0.009 0.000 1.218 2181 G CA 0.264 45.362 45.100 -0.004 0.000 0.794 2181 G HN 0.270 nan 8.290 nan 0.000 0.542 2182 K N 0.604 121.014 120.400 0.017 0.000 2.318 2182 K HA 0.252 4.572 4.320 0.000 0.000 0.243 2182 K C -0.525 176.097 176.600 0.036 0.000 1.047 2182 K CA -0.739 55.564 56.287 0.027 0.000 0.937 2182 K CB 0.322 32.840 32.500 0.030 0.000 1.225 2182 K HN 0.024 nan 8.250 nan 0.000 0.506 2183 D N 0.029 120.455 120.400 0.043 0.000 2.369 2183 D HA 0.151 4.791 4.640 0.000 0.000 0.241 2183 D C -0.364 175.973 176.300 0.062 0.000 1.271 2183 D CA 0.037 54.074 54.000 0.061 0.000 0.942 2183 D CB 0.469 41.308 40.800 0.064 0.000 1.129 2183 D HN 0.539 nan 8.370 nan 0.000 0.476 2184 A N 0.376 123.251 122.820 0.092 0.000 2.331 2184 A HA 0.389 4.709 4.320 0.000 0.000 0.283 2184 A C -0.071 177.513 177.584 0.001 0.000 1.142 2184 A CA -0.496 51.571 52.037 0.049 0.000 0.812 2184 A CB 0.144 19.231 19.000 0.145 0.000 1.074 2184 A HN 0.504 nan 8.150 nan 0.000 0.497 2185 E N 1.505 121.661 120.200 -0.072 0.000 2.158 2185 E HA 0.446 4.796 4.350 0.000 0.000 0.271 2185 E C -1.644 174.860 176.600 -0.160 0.000 0.911 2185 E CA -0.588 55.767 56.400 -0.076 0.000 0.767 2185 E CB 1.416 31.085 29.700 -0.050 0.000 1.120 2185 E HN 0.541 nan 8.360 nan 0.000 0.405 2186 Y N 4.528 124.655 120.300 -0.288 0.000 2.402 2186 Y HA 0.335 4.885 4.550 0.000 0.000 0.332 2186 Y C -1.483 174.315 175.900 -0.171 0.000 0.960 2186 Y CA -1.436 56.445 58.100 -0.365 0.000 1.228 2186 Y CB 0.743 38.939 38.460 -0.440 0.000 1.120 2186 Y HN 0.580 nan 8.280 nan 0.000 0.491 2187 L N 7.503 128.497 121.223 -0.382 0.000 2.314 2187 L HA 0.459 4.799 4.340 0.000 0.000 0.275 2187 L C 0.082 176.672 176.870 -0.467 0.000 1.068 2187 L CA -0.711 53.931 54.840 -0.329 0.000 0.894 2187 L CB 0.453 42.420 42.059 -0.154 0.000 1.275 2187 L HN 0.508 nan 8.230 nan 0.000 0.432 2188 R N 3.074 123.168 120.500 -0.678 0.000 2.491 2188 R HA 0.108 4.448 4.340 0.000 0.000 0.283 2188 R C 0.324 176.501 176.300 -0.206 0.000 1.072 2188 R CA 0.051 55.834 56.100 -0.529 0.000 1.048 2188 R CB 0.196 30.224 30.300 -0.455 0.000 0.983 2188 R HN 0.560 nan 8.270 nan 0.000 0.450 2189 N N 3.222 121.853 118.700 -0.116 0.000 2.705 2189 N HA -0.288 4.452 4.740 0.000 0.000 0.255 2189 N C -0.261 175.234 175.510 -0.025 0.000 1.008 2189 N CA 1.166 54.184 53.050 -0.054 0.000 0.742 2189 N CB -1.550 36.904 38.487 -0.055 0.000 0.906 2189 N HN 0.731 nan 8.380 nan 0.000 0.541 2190 Y N -0.181 120.041 120.300 -0.130 0.000 2.384 2190 Y HA 0.087 4.637 4.550 0.000 0.000 0.289 2190 Y C 0.645 176.499 175.900 -0.076 0.000 1.152 2190 Y CA 1.267 59.302 58.100 -0.109 0.000 1.258 2190 Y CB 0.316 38.708 38.460 -0.113 0.000 0.979 2190 Y HN 0.431 nan 8.280 nan 0.000 0.549 2191 L N 0.205 121.351 121.223 -0.128 0.000 2.422 2191 L HA 0.356 4.696 4.340 0.000 0.000 0.264 2191 L C -0.628 176.186 176.870 -0.092 0.000 0.984 2191 L CA -0.426 54.307 54.840 -0.178 0.000 0.819 2191 L CB 2.245 44.220 42.059 -0.140 0.000 1.330 2191 L HN 0.097 nan 8.230 nan 0.000 0.410 2192 T N -1.359 113.146 114.554 -0.081 0.000 3.504 2192 T HA 0.349 4.699 4.350 0.000 0.000 0.286 2192 T C -2.317 172.377 174.700 -0.010 0.000 1.530 2192 T CA -1.118 60.954 62.100 -0.046 0.000 1.652 2192 T CB 0.556 69.398 68.868 -0.044 0.000 0.895 2192 T HN 0.301 nan 8.240 nan 0.000 0.674 2193 P HA 0.132 nan 4.420 nan 0.000 0.227 2193 P C 0.253 177.639 177.300 0.142 0.000 1.161 2193 P CA 0.380 63.547 63.100 0.111 0.000 0.788 2193 P CB 0.117 31.941 31.700 0.207 0.000 0.822 2194 N N 0.301 119.044 118.700 0.072 0.000 3.301 2194 N HA 0.140 4.880 4.740 0.000 0.000 0.289 2194 N C -0.833 174.704 175.510 0.044 0.000 1.343 2194 N CA -0.194 52.903 53.050 0.080 0.000 1.136 2194 N CB 0.164 38.669 38.487 0.029 0.000 1.402 2194 N HN -0.066 nan 8.380 nan 0.000 0.516 2195 V N -0.330 119.610 119.914 0.044 0.000 2.432 2195 V HA 0.375 4.495 4.120 0.000 0.000 0.275 2195 V C 1.011 177.123 176.094 0.029 0.000 1.043 2195 V CA -1.081 61.235 62.300 0.026 0.000 0.925 2195 V CB 1.594 33.427 31.823 0.017 0.000 0.985 2195 V HN 0.224 nan 8.190 nan 0.000 0.466 2196 R N 4.108 124.621 120.500 0.023 0.000 2.343 2196 R HA 0.104 4.444 4.340 0.000 0.000 0.326 2196 R C 0.673 176.985 176.300 0.020 0.000 1.055 2196 R CA -0.081 56.033 56.100 0.023 0.000 0.961 2196 R CB 0.400 30.711 30.300 0.019 0.000 0.978 2196 R HN 1.057 nan 8.270 nan 0.000 0.443 2197 E N 2.881 123.094 120.200 0.021 0.000 2.508 2197 E HA -0.136 4.214 4.350 0.000 0.000 0.266 2197 E C -0.589 176.022 176.600 0.018 0.000 1.010 2197 E CA 0.046 56.456 56.400 0.017 0.000 0.955 2197 E CB 0.585 30.294 29.700 0.016 0.000 0.946 2197 E HN 0.467 nan 8.360 nan 0.000 0.454 2198 E N 2.163 122.372 120.200 0.015 0.000 2.415 2198 E HA -0.041 4.309 4.350 0.000 0.000 0.263 2198 E C -0.241 176.374 176.600 0.025 0.000 0.995 2198 E CA -0.013 56.396 56.400 0.016 0.000 0.915 2198 E CB 0.640 30.345 29.700 0.008 0.000 0.951 2198 E HN 0.325 nan 8.360 nan 0.000 0.449 2199 K N 2.547 122.971 120.400 0.040 0.000 2.274 2199 K HA -0.169 4.151 4.320 0.000 0.000 0.255 2199 K C 0.952 177.582 176.600 0.050 0.000 1.005 2199 K CA 0.278 56.605 56.287 0.066 0.000 0.864 2199 K CB 0.259 32.834 32.500 0.125 0.000 1.013 2199 K HN 0.462 nan 8.250 nan 0.000 0.519 2200 Q N 0.445 120.285 119.800 0.067 0.000 2.424 2200 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 2200 Q C -0.249 175.739 176.000 -0.020 0.000 0.933 2200 Q CA 1.235 57.055 55.803 0.028 0.000 0.929 2200 Q CB 0.452 29.213 28.738 0.039 0.000 1.037 2200 Q HN 0.320 nan 8.270 nan 0.000 0.511 2201 K N -1.766 118.609 120.400 -0.041 0.000 2.318 2201 K HA 0.541 4.861 4.320 0.000 0.000 0.265 2201 K C -1.625 174.818 176.600 -0.262 0.000 1.055 2201 K CA -0.792 55.347 56.287 -0.247 0.000 0.896 2201 K CB 2.189 34.361 32.500 -0.547 0.000 1.479 2201 K HN -0.106 nan 8.250 nan 0.000 0.449 2202 S N 0.252 115.699 115.700 -0.423 0.000 2.571 2202 S HA 0.435 4.905 4.470 0.000 0.000 0.284 2202 S C -1.363 172.977 174.600 -0.433 0.000 1.128 2202 S CA -0.501 57.536 58.200 -0.271 0.000 0.970 2202 S CB 0.476 63.591 63.200 -0.141 0.000 1.039 2202 S HN 0.548 nan 8.310 nan 0.000 0.485 2203 Y N 2.717 122.893 120.300 -0.206 0.000 2.801 2203 Y HA 0.373 4.923 4.550 0.000 0.000 0.318 2203 Y C 0.812 176.333 175.900 -0.631 0.000 1.073 2203 Y CA -0.534 57.336 58.100 -0.383 0.000 1.360 2203 Y CB 0.282 38.540 38.460 -0.337 0.000 1.220 2203 Y HN 0.497 nan 8.280 nan 0.000 0.536 2204 K N 1.388 121.612 120.400 -0.293 0.000 2.383 2204 K HA 0.169 4.489 4.320 0.000 0.000 0.286 2204 K C -0.919 175.533 176.600 -0.247 0.000 1.051 2204 K CA -0.072 56.072 56.287 -0.238 0.000 0.974 2204 K CB 0.210 32.650 32.500 -0.100 0.000 0.968 2204 K HN 0.139 nan 8.250 nan 0.000 0.475 2205 F N 5.865 125.842 119.950 0.044 0.000 2.412 2205 F HA 0.215 4.742 4.527 0.000 0.000 0.348 2205 F C -1.178 174.634 175.800 0.020 0.000 1.102 2205 F CA -1.991 56.029 58.000 0.034 0.000 1.196 2205 F CB 0.499 39.522 39.000 0.038 0.000 1.144 2205 F HN 0.489 nan 8.300 nan 0.000 0.541 2206 P HA 0.006 nan 4.420 nan 0.000 0.261 2206 P C -0.549 176.816 177.300 0.109 0.000 1.183 2206 P CA -0.008 63.163 63.100 0.118 0.000 0.761 2206 P CB 0.413 32.170 31.700 0.095 0.000 0.785 2207 R N 2.036 122.581 120.500 0.076 0.000 2.538 2207 R HA 0.265 4.605 4.340 0.000 0.000 0.282 2207 R C 1.400 177.726 176.300 0.043 0.000 1.009 2207 R CA 1.107 57.243 56.100 0.061 0.000 1.063 2207 R CB -0.351 29.975 30.300 0.044 0.000 0.945 2207 R HN 0.882 nan 8.270 nan 0.000 0.414 2208 G N 1.724 110.543 108.800 0.031 0.000 2.184 2208 G HA2 -0.244 3.716 3.960 0.000 0.000 0.206 2208 G HA3 -0.244 3.716 3.960 0.000 0.000 0.206 2208 G C 0.831 175.729 174.900 -0.003 0.000 0.995 2208 G CA 0.203 45.311 45.100 0.013 0.000 0.651 2208 G HN 0.602 nan 8.290 nan 0.000 0.511 2209 T N 1.116 115.664 114.554 -0.009 0.000 2.867 2209 T HA 0.089 4.439 4.350 0.000 0.000 0.268 2209 T C 1.340 175.986 174.700 -0.091 0.000 1.057 2209 T CA 1.769 63.835 62.100 -0.056 0.000 1.136 2209 T CB -0.027 68.775 68.868 -0.111 0.000 0.874 2209 T HN 0.476 nan 8.240 nan 0.000 0.466 2210 T N 2.501 117.007 114.554 -0.080 0.000 2.806 2210 T HA 0.605 4.955 4.350 0.000 0.000 0.290 2210 T C -0.016 174.656 174.700 -0.047 0.000 0.966 2210 T CA -0.721 61.330 62.100 -0.081 0.000 1.060 2210 T CB 1.275 70.098 68.868 -0.074 0.000 0.927 2210 T HN 0.240 nan 8.240 nan 0.000 0.485 2211 A N 3.617 126.410 122.820 -0.045 0.000 2.404 2211 A HA 0.532 4.852 4.320 0.000 0.000 0.273 2211 A C 0.072 177.643 177.584 -0.022 0.000 1.144 2211 A CA -0.449 51.571 52.037 -0.029 0.000 0.806 2211 A CB -0.016 18.967 19.000 -0.028 0.000 1.080 2211 A HN 0.694 nan 8.150 nan 0.000 0.509 2212 V N 4.817 124.722 119.914 -0.015 0.000 2.483 2212 V HA 0.249 4.369 4.120 0.000 0.000 0.295 2212 V C 1.041 177.131 176.094 -0.008 0.000 1.035 2212 V CA -0.309 61.985 62.300 -0.010 0.000 0.896 2212 V CB 1.403 33.222 31.823 -0.006 0.000 0.986 2212 V HN 0.948 nan 8.190 nan 0.000 0.447 2213 L N 2.478 123.697 121.223 -0.007 0.000 2.187 2213 L HA 0.307 4.647 4.340 0.000 0.000 0.197 2213 L C 1.048 177.916 176.870 -0.003 0.000 1.090 2213 L CA 0.836 55.673 54.840 -0.005 0.000 0.781 2213 L CB 0.068 42.124 42.059 -0.005 0.000 0.956 2213 L HN 0.542 nan 8.230 nan 0.000 0.463 2214 K N 0.302 120.701 120.400 -0.002 0.000 2.375 2214 K HA 0.380 4.700 4.320 0.000 0.000 0.249 2214 K C -1.286 175.314 176.600 -0.000 0.000 0.942 2214 K CA -0.505 55.782 56.287 -0.001 0.000 0.806 2214 K CB 2.545 35.045 32.500 -0.001 0.000 1.227 2214 K HN -0.037 nan 8.250 nan 0.000 0.430 2215 E N 1.582 121.783 120.200 0.001 0.000 2.340 2215 E HA 0.475 4.825 4.350 0.000 0.000 0.273 2215 E C -1.823 174.779 176.600 0.003 0.000 0.891 2215 E CA -0.645 55.757 56.400 0.002 0.000 0.757 2215 E CB 1.842 31.543 29.700 0.002 0.000 1.231 2215 E HN 0.747 nan 8.360 nan 0.000 0.439 2216 S N 2.805 118.507 115.700 0.003 0.000 2.615 2216 S HA 0.512 4.982 4.470 0.000 0.000 0.268 2216 S C -1.123 173.479 174.600 0.004 0.000 1.146 2216 S CA -0.922 57.280 58.200 0.003 0.000 0.818 2216 S CB 0.582 63.783 63.200 0.003 0.000 1.111 2216 S HN 0.462 nan 8.310 nan 0.000 0.465 2217 I N 2.199 122.772 120.570 0.004 0.000 2.406 2217 I HA 0.474 4.644 4.170 0.000 0.000 0.290 2217 I C -0.147 175.973 176.117 0.004 0.000 0.999 2217 I CA -1.091 60.212 61.300 0.005 0.000 1.124 2217 I CB 1.915 39.918 38.000 0.005 0.000 1.289 2217 I HN 0.731 nan 8.210 nan 0.000 0.441 2218 V N 2.866 122.783 119.914 0.005 0.000 2.863 2218 V HA 0.459 4.579 4.120 0.000 0.000 0.307 2218 V C -0.190 175.907 176.094 0.005 0.000 1.061 2218 V CA -0.717 61.586 62.300 0.005 0.000 1.024 2218 V CB 1.479 33.305 31.823 0.005 0.000 1.049 2218 V HN 0.719 nan 8.190 nan 0.000 0.471 2219 N N 0.494 119.197 118.700 0.004 0.000 2.421 2219 N HA 0.583 5.323 4.740 0.000 0.000 0.285 2219 N C 0.406 175.919 175.510 0.004 0.000 1.027 2219 N CA -0.643 52.409 53.050 0.004 0.000 0.918 2219 N CB 1.482 39.971 38.487 0.004 0.000 1.152 2219 N HN 0.681 nan 8.380 nan 0.000 0.485 2220 I N 0.591 121.164 120.570 0.005 0.000 2.499 2220 I HA 0.182 4.352 4.170 0.000 0.000 0.243 2220 I C 0.636 176.756 176.117 0.005 0.000 1.085 2220 I CA -0.053 61.250 61.300 0.005 0.000 1.422 2220 I CB -0.990 37.014 38.000 0.006 0.000 1.165 2220 I HN 0.413 nan 8.210 nan 0.000 0.440 2221 C N 1.804 121.107 119.300 0.004 0.000 2.397 2221 C HA 0.629 5.089 4.460 0.000 0.000 0.343 2221 C C 0.313 175.305 174.990 0.004 0.000 1.188 2221 C CA -1.258 57.762 59.018 0.004 0.000 1.992 2221 C CB 0.894 28.636 27.740 0.004 0.000 2.358 2221 C HN 0.530 nan 8.230 nan 0.000 0.518 2222 D N 0.000 120.402 120.400 0.003 0.000 6.856 2222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 2222 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2222 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2222 D HN 0.000 nan 8.370 nan 0.000 0.683