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 1u0n_1_C DATA FIRST_RESID 2001 DATA SEQUENCE DcPPDWSSYE GHcYRFFKEW MHWDDAEEFc TEQQTGAHLV SFQSKEEADF DATA SEQUENCE VRSLTSEMLK GDVVWIGLSD VWNKCRFEWT DGMEFDYDDY YLIAEYEcVA DATA SEQUENCE SKPTNNKWWI IPcTRFKNFV cEFQA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.307 176.300 0.011 0.000 2.045 2001 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2001 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2002 c N 1.120 119.738 118.600 0.029 0.000 2.701 2002 c HA 0.592 5.162 4.570 -0.001 0.000 0.336 2002 c C -2.117 171.983 174.090 0.018 0.000 1.123 2002 c CA -1.219 55.118 56.329 0.013 0.000 1.326 2002 c CB 1.496 44.044 42.510 0.064 0.000 1.833 2002 c HN 0.261 nan 8.230 nan 0.000 0.473 2003 P HA 0.117 nan 4.420 nan 0.000 0.267 2003 P C -2.348 174.972 177.300 0.034 0.000 1.195 2003 P CA -0.161 62.901 63.100 -0.064 0.000 0.773 2003 P CB -0.090 31.497 31.700 -0.188 0.000 0.837 2004 P HA -0.146 nan 4.420 nan 0.000 0.270 2004 P C 0.273 177.728 177.300 0.259 0.000 1.216 2004 P CA 0.786 63.968 63.100 0.137 0.000 0.788 2004 P CB 0.148 31.903 31.700 0.092 0.000 0.883 2005 D N -3.417 117.110 120.400 0.211 0.000 2.394 2005 D HA -0.189 4.451 4.640 -0.001 0.000 0.169 2005 D C 0.421 176.834 176.300 0.187 0.000 1.214 2005 D CA 1.598 55.710 54.000 0.187 0.000 1.131 2005 D CB -1.341 39.584 40.800 0.209 0.000 1.157 2005 D HN 0.337 nan 8.370 nan 0.000 0.455 2006 W N 1.184 122.488 121.300 0.007 0.000 1.725 2006 W HA 0.560 5.219 4.660 -0.000 0.000 0.643 2006 W C 1.249 177.806 176.519 0.063 0.000 1.379 2006 W CA 0.466 57.819 57.345 0.014 0.000 1.215 2006 W CB -0.392 29.097 29.460 0.048 0.000 3.476 2006 W HN -0.161 nan 8.180 nan 0.000 0.768 2007 S N -1.736 114.220 115.700 0.426 0.000 2.714 2007 S HA 0.620 5.090 4.470 -0.001 0.000 0.280 2007 S C -1.400 173.459 174.600 0.432 0.000 1.200 2007 S CA -0.899 57.536 58.200 0.391 0.000 0.900 2007 S CB 1.286 64.737 63.200 0.419 0.000 1.235 2007 S HN 0.148 nan 8.310 nan 0.000 0.512 2008 S N 0.080 116.082 115.700 0.503 0.000 2.537 2008 S HA 0.790 5.260 4.470 -0.001 0.000 0.270 2008 S C -2.135 172.748 174.600 0.471 0.000 1.142 2008 S CA -0.621 57.826 58.200 0.412 0.000 0.870 2008 S CB 1.962 65.275 63.200 0.189 0.000 1.112 2008 S HN 0.742 nan 8.310 nan 0.000 0.466 2009 Y N 1.213 121.715 120.300 0.336 0.000 2.409 2009 Y HA 0.287 4.836 4.550 -0.000 0.000 0.321 2009 Y C -0.366 175.682 175.900 0.247 0.000 1.209 2009 Y CA -0.540 57.684 58.100 0.206 0.000 1.086 2009 Y CB 0.777 39.415 38.460 0.297 0.000 1.320 2009 Y HN 0.737 nan 8.280 nan 0.000 0.440 2010 E N 3.860 123.715 120.200 -0.575 0.000 2.551 2010 E HA -0.265 4.084 4.350 -0.001 0.000 0.251 2010 E C 1.048 177.507 176.600 -0.235 0.000 1.210 2010 E CA 1.971 58.115 56.400 -0.426 0.000 0.725 2010 E CB -1.407 28.033 29.700 -0.433 0.000 1.290 2010 E HN 1.593 nan 8.360 nan 0.000 0.413 2011 G N -0.430 108.275 108.800 -0.158 0.000 2.141 2011 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 2011 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 2011 G C 0.026 174.786 174.900 -0.233 0.000 0.982 2011 G CA 0.452 45.436 45.100 -0.193 0.000 0.662 2011 G HN 0.417 nan 8.290 nan 0.000 0.527 2012 H N -1.065 118.027 119.070 0.036 0.000 2.670 2012 H HA 0.648 5.204 4.556 -0.001 0.000 0.361 2012 H C -0.304 174.907 175.328 -0.195 0.000 1.169 2012 H CA -0.400 55.559 56.048 -0.150 0.000 1.198 2012 H CB 1.720 31.342 29.762 -0.233 0.000 1.700 2012 H HN 0.184 nan 8.280 nan 0.000 0.542 2013 c N 3.795 122.154 118.600 -0.402 0.000 2.294 2013 c HA 0.370 4.940 4.570 -0.001 0.000 0.319 2013 c C -0.318 173.761 174.090 -0.017 0.000 1.164 2013 c CA -0.945 55.242 56.329 -0.236 0.000 1.497 2013 c CB -1.936 40.125 42.510 -0.749 0.000 2.061 2013 c HN 0.499 nan 8.230 nan 0.000 0.438 2014 Y N 1.476 121.920 120.300 0.240 0.000 2.432 2014 Y HA 0.771 5.321 4.550 -0.001 0.000 0.322 2014 Y C 0.553 176.307 175.900 -0.243 0.000 1.246 2014 Y CA -0.686 57.435 58.100 0.034 0.000 1.268 2014 Y CB 0.727 39.151 38.460 -0.060 0.000 1.276 2014 Y HN 0.518 nan 8.280 nan 0.000 0.499 2015 R N 1.321 121.554 120.500 -0.445 0.000 2.560 2015 R HA 0.346 4.686 4.340 -0.001 0.000 0.267 2015 R C -2.412 173.455 176.300 -0.721 0.000 1.150 2015 R CA -0.646 54.895 56.100 -0.932 0.000 0.997 2015 R CB 0.383 29.273 30.300 -2.351 0.000 1.250 2015 R HN 0.509 nan 8.270 nan 0.000 0.433 2016 F N 5.437 124.932 119.950 -0.757 0.000 2.394 2016 F HA 0.678 5.205 4.527 -0.001 0.000 0.340 2016 F C -1.458 173.855 175.800 -0.811 0.000 1.105 2016 F CA -1.197 56.429 58.000 -0.624 0.000 1.124 2016 F CB 0.644 39.391 39.000 -0.421 0.000 1.145 2016 F HN 0.446 nan 8.300 nan 0.000 0.505 2017 F N 4.765 124.132 119.950 -0.972 0.000 2.507 2017 F HA 0.348 4.875 4.527 -0.001 0.000 0.325 2017 F C 0.634 175.576 175.800 -1.430 0.000 1.116 2017 F CA -0.930 56.390 58.000 -1.135 0.000 0.930 2017 F CB 1.931 40.295 39.000 -1.060 0.000 1.146 2017 F HN 0.417 nan 8.300 nan 0.000 0.447 2018 K N 1.494 121.330 120.400 -0.940 0.000 2.469 2018 K HA 0.152 4.472 4.320 -0.001 0.000 0.201 2018 K C -0.183 176.117 176.600 -0.501 0.000 1.028 2018 K CA 0.258 56.109 56.287 -0.728 0.000 1.170 2018 K CB -0.100 32.136 32.500 -0.441 0.000 0.874 2018 K HN 0.572 nan 8.250 nan 0.000 0.507 2019 E N -0.042 119.862 120.200 -0.492 0.000 2.313 2019 E HA 0.084 4.434 4.350 -0.001 0.000 0.276 2019 E C -1.040 175.404 176.600 -0.260 0.000 1.031 2019 E CA -0.472 55.757 56.400 -0.286 0.000 0.857 2019 E CB 0.550 29.990 29.700 -0.433 0.000 1.040 2019 E HN 0.150 nan 8.360 nan 0.000 0.408 2020 W N 5.276 126.549 121.300 -0.044 0.000 2.335 2020 W HA 0.392 5.052 4.660 -0.000 0.000 0.307 2020 W C 0.097 176.526 176.519 -0.150 0.000 1.117 2020 W CA -0.418 56.949 57.345 0.038 0.000 1.228 2020 W CB 0.308 29.857 29.460 0.148 0.000 1.240 2020 W HN 0.336 nan 8.180 nan 0.000 0.468 2021 M N 1.169 120.713 119.600 -0.093 0.000 2.790 2021 M HA 0.358 4.838 4.480 -0.001 0.000 0.272 2021 M C -0.946 175.128 176.300 -0.376 0.000 1.168 2021 M CA -1.235 53.613 55.300 -0.753 0.000 0.829 2021 M CB 1.690 33.877 32.600 -0.689 0.000 1.675 2021 M HN 0.503 nan 8.290 nan 0.000 0.505 2022 H N -0.745 118.068 119.070 -0.428 0.000 2.679 2022 H HA 0.238 4.794 4.556 -0.001 0.000 0.369 2022 H C 0.516 175.638 175.328 -0.343 0.000 1.178 2022 H CA -0.027 56.035 56.048 0.024 0.000 1.419 2022 H CB 0.328 30.161 29.762 0.119 0.000 1.458 2022 H HN 0.866 nan 8.280 nan 0.000 0.605 2023 W N 2.128 122.964 121.300 -0.773 0.000 2.280 2023 W HA -0.325 4.334 4.660 -0.001 0.000 0.332 2023 W C 1.547 177.777 176.519 -0.482 0.000 1.300 2023 W CA 2.538 59.176 57.345 -1.178 0.000 1.274 2023 W CB -0.183 28.515 29.460 -1.270 0.000 1.141 2023 W HN 0.764 nan 8.180 nan 0.000 0.474 2024 D N -0.426 120.112 120.400 0.230 0.000 2.182 2024 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 2024 D C 1.524 177.733 176.300 -0.152 0.000 0.986 2024 D CA 1.822 55.909 54.000 0.145 0.000 0.847 2024 D CB -0.462 40.512 40.800 0.290 0.000 0.942 2024 D HN 0.257 nan 8.370 nan 0.000 0.467 2025 D N 0.062 120.274 120.400 -0.313 0.000 2.234 2025 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 2025 D C 1.993 177.919 176.300 -0.624 0.000 0.962 2025 D CA 0.590 54.271 54.000 -0.532 0.000 0.855 2025 D CB -0.047 40.198 40.800 -0.926 0.000 0.951 2025 D HN 0.086 nan 8.370 nan 0.000 0.500 2026 A N 0.794 123.072 122.820 -0.904 0.000 1.873 2026 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 2026 A C 2.132 179.128 177.584 -0.980 0.000 1.186 2026 A CA 1.833 53.002 52.037 -1.447 0.000 0.616 2026 A CB -0.552 17.501 19.000 -1.579 0.000 0.823 2026 A HN 0.161 nan 8.150 nan 0.000 0.442 2027 E N 0.211 119.846 120.200 -0.942 0.000 2.023 2027 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 2027 E C 1.869 178.285 176.600 -0.306 0.000 1.003 2027 E CA 2.003 58.012 56.400 -0.652 0.000 0.809 2027 E CB -0.378 28.807 29.700 -0.859 0.000 0.755 2027 E HN 0.565 nan 8.360 nan 0.000 0.449 2028 E N -0.228 119.810 120.200 -0.270 0.000 2.082 2028 E HA -0.273 4.076 4.350 -0.001 0.000 0.215 2028 E C 1.875 178.426 176.600 -0.083 0.000 1.048 2028 E CA 2.084 58.406 56.400 -0.129 0.000 0.869 2028 E CB -0.904 28.730 29.700 -0.110 0.000 0.773 2028 E HN 0.408 nan 8.360 nan 0.000 0.466 2029 F N 0.499 120.295 119.950 -0.256 0.000 2.015 2029 F HA -0.384 4.142 4.527 -0.000 0.000 0.297 2029 F C 2.611 178.349 175.800 -0.103 0.000 1.141 2029 F CA 2.183 60.065 58.000 -0.196 0.000 1.192 2029 F CB -0.890 37.974 39.000 -0.227 0.000 0.957 2029 F HN 0.228 nan 8.300 nan 0.000 0.491 2030 c N 0.543 119.200 118.600 0.096 0.000 2.382 2030 c HA -0.341 4.229 4.570 -0.001 0.000 0.274 2030 c C 2.970 177.057 174.090 -0.006 0.000 1.180 2030 c CA 2.258 58.665 56.329 0.130 0.000 1.799 2030 c CB -1.727 40.889 42.510 0.177 0.000 2.094 2030 c HN 0.825 nan 8.230 nan 0.000 0.468 2031 T N -0.847 113.671 114.554 -0.061 0.000 2.701 2031 T HA -0.170 4.179 4.350 -0.001 0.000 0.263 2031 T C 1.427 176.035 174.700 -0.153 0.000 1.040 2031 T CA 1.691 63.731 62.100 -0.099 0.000 1.147 2031 T CB -0.588 68.261 68.868 -0.033 0.000 0.865 2031 T HN 0.682 nan 8.240 nan 0.000 0.426 2032 E N 1.017 121.109 120.200 -0.180 0.000 2.331 2032 E HA -0.133 4.217 4.350 -0.001 0.000 0.199 2032 E C 2.517 178.962 176.600 -0.258 0.000 1.008 2032 E CA 0.783 57.057 56.400 -0.209 0.000 0.843 2032 E CB -0.115 29.459 29.700 -0.210 0.000 0.761 2032 E HN 0.528 nan 8.360 nan 0.000 0.507 2033 Q N -0.085 119.537 119.800 -0.297 0.000 2.230 2033 Q HA -0.010 4.330 4.340 -0.001 0.000 0.202 2033 Q C 0.701 176.644 176.000 -0.094 0.000 0.963 2033 Q CA 0.898 56.599 55.803 -0.170 0.000 0.866 2033 Q CB 0.366 29.117 28.738 0.022 0.000 0.931 2033 Q HN 0.106 nan 8.270 nan 0.000 0.452 2034 Q N 0.295 119.967 119.800 -0.213 0.000 2.548 2034 Q HA 0.040 4.379 4.340 -0.001 0.000 0.232 2034 Q C -1.303 174.373 176.000 -0.541 0.000 0.838 2034 Q CA -0.006 55.513 55.803 -0.474 0.000 1.032 2034 Q CB 1.058 29.293 28.738 -0.837 0.000 1.548 2034 Q HN 0.297 nan 8.270 nan 0.000 0.479 2035 T N 0.031 114.332 114.554 -0.422 0.000 2.656 2035 T HA 0.300 4.650 4.350 -0.001 0.000 0.258 2035 T C 1.083 175.554 174.700 -0.382 0.000 1.020 2035 T CA 1.098 63.000 62.100 -0.329 0.000 1.191 2035 T CB -0.035 68.689 68.868 -0.241 0.000 1.004 2035 T HN 1.233 nan 8.240 nan 0.000 0.498 2036 G N 1.257 109.881 108.800 -0.294 0.000 2.140 2036 G HA2 0.260 4.219 3.960 -0.001 0.000 0.211 2036 G HA3 0.260 4.219 3.960 -0.001 0.000 0.211 2036 G C 0.016 174.742 174.900 -0.290 0.000 1.013 2036 G CA -0.320 44.634 45.100 -0.243 0.000 0.705 2036 G HN 1.621 nan 8.290 nan 0.000 0.508 2037 A N -0.128 122.446 122.820 -0.410 0.000 2.413 2037 A HA 0.999 5.319 4.320 -0.001 0.000 0.307 2037 A C -0.136 177.124 177.584 -0.540 0.000 1.087 2037 A CA -0.511 51.364 52.037 -0.270 0.000 0.750 2037 A CB 1.548 20.590 19.000 0.070 0.000 1.296 2037 A HN 0.505 nan 8.150 nan 0.000 0.423 2038 H N -0.202 118.925 119.070 0.094 0.000 3.742 2038 H HA 0.487 5.043 4.556 -0.001 0.000 0.342 2038 H C -0.811 174.543 175.328 0.043 0.000 1.682 2038 H CA -0.665 55.398 56.048 0.025 0.000 1.177 2038 H CB 0.252 30.021 29.762 0.013 0.000 1.602 2038 H HN 0.540 nan 8.280 nan 0.000 0.699 2039 L N 1.342 122.642 121.223 0.127 0.000 2.417 2039 L HA 0.111 4.450 4.340 -0.001 0.000 0.268 2039 L C 0.749 177.665 176.870 0.077 0.000 1.158 2039 L CA -0.550 54.333 54.840 0.071 0.000 0.819 2039 L CB 1.129 43.151 42.059 -0.062 0.000 1.112 2039 L HN 0.219 nan 8.230 nan 0.000 0.458 2040 V N 3.224 123.173 119.914 0.058 0.000 2.681 2040 V HA -0.077 4.043 4.120 -0.001 0.000 0.306 2040 V C 0.545 176.574 176.094 -0.108 0.000 1.077 2040 V CA 0.506 62.819 62.300 0.021 0.000 1.224 2040 V CB 1.016 32.821 31.823 -0.030 0.000 0.879 2040 V HN 0.865 nan 8.190 nan 0.000 0.494 2041 S N 7.475 123.194 115.700 0.032 0.000 2.269 2041 S HA 0.455 4.925 4.470 -0.001 0.000 0.194 2041 S C -0.432 174.318 174.600 0.250 0.000 1.547 2041 S CA -0.619 57.606 58.200 0.041 0.000 1.186 2041 S CB -0.009 63.242 63.200 0.086 0.000 1.069 2041 S HN 0.598 nan 8.310 nan 0.000 0.473 2042 F N 2.753 122.789 119.950 0.143 0.000 2.474 2042 F HA 0.006 4.533 4.527 -0.001 0.000 0.375 2042 F C 1.721 177.687 175.800 0.277 0.000 1.090 2042 F CA -0.584 57.560 58.000 0.239 0.000 1.044 2042 F CB 0.429 39.650 39.000 0.368 0.000 1.018 2042 F HN 0.553 nan 8.300 nan 0.000 0.560 2043 Q N 1.667 121.718 119.800 0.418 0.000 2.396 2043 Q HA 0.043 4.382 4.340 -0.001 0.000 0.209 2043 Q C 0.247 176.389 176.000 0.236 0.000 0.906 2043 Q CA 0.338 56.322 55.803 0.301 0.000 0.927 2043 Q CB 0.703 29.602 28.738 0.268 0.000 1.069 2043 Q HN 0.659 nan 8.270 nan 0.000 0.523 2044 S N -1.966 113.864 115.700 0.217 0.000 2.537 2044 S HA 0.379 4.849 4.470 -0.001 0.000 0.270 2044 S C 0.363 174.994 174.600 0.051 0.000 1.142 2044 S CA -0.824 57.454 58.200 0.130 0.000 0.870 2044 S CB 2.411 65.695 63.200 0.139 0.000 1.112 2044 S HN 0.020 nan 8.310 nan 0.000 0.466 2045 K N 1.111 121.515 120.400 0.007 0.000 2.015 2045 K HA -0.235 4.085 4.320 -0.001 0.000 0.216 2045 K C 1.235 177.782 176.600 -0.088 0.000 1.052 2045 K CA 2.503 58.755 56.287 -0.057 0.000 0.937 2045 K CB -0.472 31.999 32.500 -0.047 0.000 0.719 2045 K HN 0.722 nan 8.250 nan 0.000 0.446 2046 E N 0.517 120.703 120.200 -0.024 0.000 2.273 2046 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 2046 E C 1.740 178.288 176.600 -0.088 0.000 1.002 2046 E CA 1.460 57.852 56.400 -0.013 0.000 0.828 2046 E CB -0.038 29.714 29.700 0.086 0.000 0.747 2046 E HN 0.525 nan 8.360 nan 0.000 0.491 2047 E N 0.202 120.353 120.200 -0.082 0.000 2.076 2047 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 2047 E C 1.853 178.166 176.600 -0.478 0.000 0.979 2047 E CA 0.767 57.039 56.400 -0.213 0.000 0.807 2047 E CB -0.086 29.671 29.700 0.095 0.000 0.761 2047 E HN 0.256 nan 8.360 nan 0.000 0.454 2048 A N 0.622 123.065 122.820 -0.629 0.000 2.172 2048 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 2048 A C 1.262 178.503 177.584 -0.572 0.000 1.154 2048 A CA 1.618 52.980 52.037 -1.126 0.000 0.701 2048 A CB -0.343 18.062 19.000 -0.993 0.000 0.789 2048 A HN 0.291 nan 8.150 nan 0.000 0.465 2049 D N -1.617 118.565 120.400 -0.363 0.000 2.183 2049 D HA 0.003 4.642 4.640 -0.001 0.000 0.205 2049 D C 1.446 177.635 176.300 -0.184 0.000 0.962 2049 D CA 0.767 54.634 54.000 -0.221 0.000 0.849 2049 D CB -0.186 40.530 40.800 -0.140 0.000 0.978 2049 D HN 0.410 nan 8.370 nan 0.000 0.488 2050 F N 1.183 120.845 119.950 -0.480 0.000 2.206 2050 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 2050 F C 1.826 177.386 175.800 -0.400 0.000 1.090 2050 F CA 0.716 58.422 58.000 -0.490 0.000 1.323 2050 F CB -0.458 38.040 39.000 -0.836 0.000 1.028 2050 F HN -0.188 nan 8.300 nan 0.000 0.492 2051 V N 1.382 120.938 119.914 -0.597 0.000 2.594 2051 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 2051 V C 2.610 178.485 176.094 -0.365 0.000 1.069 2051 V CA 1.870 63.861 62.300 -0.515 0.000 1.082 2051 V CB -0.921 30.838 31.823 -0.106 0.000 0.680 2051 V HN 0.330 nan 8.190 nan 0.000 0.469 2052 R N 0.855 121.186 120.500 -0.282 0.000 2.193 2052 R HA -0.163 4.176 4.340 -0.001 0.000 0.229 2052 R C 2.329 178.505 176.300 -0.207 0.000 1.110 2052 R CA 1.817 57.794 56.100 -0.205 0.000 0.988 2052 R CB -0.109 30.099 30.300 -0.152 0.000 0.871 2052 R HN 0.699 nan 8.270 nan 0.000 0.458 2053 S N 0.272 115.840 115.700 -0.220 0.000 2.404 2053 S HA 0.002 4.472 4.470 -0.001 0.000 0.223 2053 S C 2.024 176.507 174.600 -0.195 0.000 1.040 2053 S CA 0.241 58.352 58.200 -0.150 0.000 0.957 2053 S CB -0.374 62.814 63.200 -0.020 0.000 0.826 2053 S HN 0.329 nan 8.310 nan 0.000 0.491 2054 L N 1.942 122.967 121.223 -0.329 0.000 2.551 2054 L HA -0.050 4.290 4.340 -0.001 0.000 0.230 2054 L C 2.221 178.971 176.870 -0.201 0.000 1.163 2054 L CA 0.783 55.469 54.840 -0.257 0.000 0.826 2054 L CB -1.622 40.225 42.059 -0.353 0.000 0.943 2054 L HN 0.364 nan 8.230 nan 0.000 0.452 2055 T N -0.814 113.511 114.554 -0.381 0.000 2.845 2055 T HA -0.074 4.275 4.350 -0.001 0.000 0.224 2055 T C 0.871 175.465 174.700 -0.176 0.000 1.102 2055 T CA 0.475 62.211 62.100 -0.607 0.000 1.937 2055 T CB -0.254 68.293 68.868 -0.534 0.000 1.225 2055 T HN 0.310 nan 8.240 nan 0.000 0.383 2056 S N 2.066 117.687 115.700 -0.133 0.000 3.964 2056 S HA -0.138 4.332 4.470 -0.001 0.000 0.265 2056 S C 0.659 175.292 174.600 0.054 0.000 0.774 2056 S CA 1.106 59.288 58.200 -0.030 0.000 1.337 2056 S CB -0.638 62.548 63.200 -0.024 0.000 1.768 2056 S HN 0.785 nan 8.310 nan 0.000 0.414 2057 E N 0.047 120.294 120.200 0.078 0.000 1.311 2057 E HA -0.023 4.327 4.350 -0.001 0.000 0.196 2057 E C -0.181 176.494 176.600 0.124 0.000 0.785 2057 E CA 0.787 57.255 56.400 0.113 0.000 0.971 2057 E CB -0.456 29.345 29.700 0.167 0.000 4.286 2057 E HN 0.809 nan 8.360 nan 0.000 0.577 2058 M N 0.385 120.044 119.600 0.097 0.000 2.664 2058 M HA 0.656 5.136 4.480 -0.001 0.000 0.314 2058 M C -0.685 175.638 176.300 0.039 0.000 1.200 2058 M CA -1.455 53.895 55.300 0.084 0.000 0.916 2058 M CB 1.510 34.140 32.600 0.049 0.000 1.717 2058 M HN -0.175 nan 8.290 nan 0.000 0.470 2059 L N 2.052 123.309 121.223 0.057 0.000 2.456 2059 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 2059 L C 0.195 177.063 176.870 -0.003 0.000 1.189 2059 L CA 0.465 55.324 54.840 0.032 0.000 0.846 2059 L CB -0.160 41.928 42.059 0.048 0.000 1.111 2059 L HN 0.631 nan 8.230 nan 0.000 0.475 2060 K N 1.937 122.331 120.400 -0.010 0.000 2.412 2060 K HA 0.394 4.714 4.320 -0.001 0.000 0.281 2060 K C 0.992 177.573 176.600 -0.032 0.000 1.027 2060 K CA 0.642 56.915 56.287 -0.023 0.000 0.989 2060 K CB 0.350 32.841 32.500 -0.015 0.000 0.935 2060 K HN 0.855 nan 8.250 nan 0.000 0.475 2061 G N 2.561 111.331 108.800 -0.050 0.000 2.376 2061 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.208 2061 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.208 2061 G C -0.049 174.774 174.900 -0.128 0.000 1.032 2061 G CA -0.355 44.696 45.100 -0.082 0.000 0.641 2061 G HN 0.628 nan 8.290 nan 0.000 0.503 2062 D N 0.503 120.845 120.400 -0.097 0.000 2.352 2062 D HA 0.485 5.124 4.640 -0.001 0.000 0.238 2062 D C 1.021 177.226 176.300 -0.158 0.000 1.286 2062 D CA 1.015 54.945 54.000 -0.117 0.000 0.923 2062 D CB 1.368 42.130 40.800 -0.064 0.000 1.146 2062 D HN 1.184 nan 8.370 nan 0.000 0.471 2063 V N -2.964 116.830 119.914 -0.199 0.000 3.167 2063 V HA 0.831 4.951 4.120 -0.001 0.000 0.310 2063 V C -0.519 175.411 176.094 -0.273 0.000 1.207 2063 V CA -1.018 61.157 62.300 -0.208 0.000 1.059 2063 V CB 1.759 33.447 31.823 -0.226 0.000 1.079 2063 V HN 0.388 nan 8.190 nan 0.000 0.446 2064 V N -2.934 116.836 119.914 -0.239 0.000 2.876 2064 V HA 0.650 4.769 4.120 -0.001 0.000 0.312 2064 V C -0.716 175.299 176.094 -0.131 0.000 1.085 2064 V CA -0.969 61.204 62.300 -0.210 0.000 0.945 2064 V CB 1.552 33.287 31.823 -0.148 0.000 1.017 2064 V HN 1.055 nan 8.190 nan 0.000 0.428 2065 W N 3.273 124.613 121.300 0.067 0.000 2.210 2065 W HA 0.650 5.310 4.660 -0.001 0.000 0.330 2065 W C 0.257 176.760 176.519 -0.027 0.000 1.334 2065 W CA -0.360 57.015 57.345 0.050 0.000 1.227 2065 W CB 0.999 30.437 29.460 -0.037 0.000 1.178 2065 W HN 0.806 nan 8.180 nan 0.000 0.560 2066 I N -0.406 120.363 120.570 0.331 0.000 3.074 2066 I HA 0.631 4.801 4.170 -0.001 0.000 0.310 2066 I C 1.175 177.381 176.117 0.148 0.000 1.153 2066 I CA -1.000 60.306 61.300 0.010 0.000 0.993 2066 I CB 1.430 39.178 38.000 -0.420 0.000 1.237 2066 I HN 0.604 nan 8.210 nan 0.000 0.443 2067 G N 3.090 111.901 108.800 0.018 0.000 3.215 2067 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.224 2067 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.224 2067 G C 0.522 175.494 174.900 0.120 0.000 1.063 2067 G CA 0.799 45.965 45.100 0.109 0.000 0.687 2067 G HN 0.473 nan 8.290 nan 0.000 0.663 2068 L N 0.996 122.205 121.223 -0.022 0.000 2.296 2068 L HA 0.540 4.879 4.340 -0.001 0.000 0.286 2068 L C 0.004 176.507 176.870 -0.612 0.000 1.023 2068 L CA -0.642 54.053 54.840 -0.242 0.000 0.812 2068 L CB 2.070 43.979 42.059 -0.250 0.000 1.223 2068 L HN 0.133 nan 8.230 nan 0.000 0.421 2069 S N 0.217 115.371 115.700 -0.910 0.000 2.570 2069 S HA 0.400 4.870 4.470 -0.001 0.000 0.286 2069 S C -0.410 173.622 174.600 -0.947 0.000 1.099 2069 S CA -0.806 56.539 58.200 -1.425 0.000 0.913 2069 S CB 1.926 63.554 63.200 -2.620 0.000 1.085 2069 S HN 0.729 nan 8.310 nan 0.000 0.480 2070 D N 0.753 120.544 120.400 -1.015 0.000 2.802 2070 D HA -0.140 4.500 4.640 -0.001 0.000 0.229 2070 D C 0.772 176.730 176.300 -0.569 0.000 1.203 2070 D CA 0.946 54.441 54.000 -0.840 0.000 0.712 2070 D CB -1.099 39.302 40.800 -0.666 0.000 0.973 2070 D HN 1.160 nan 8.370 nan 0.000 0.407 2071 V N -1.647 117.857 119.914 -0.684 0.000 3.573 2071 V HA 0.153 4.273 4.120 -0.001 0.000 0.270 2071 V C 1.678 177.355 176.094 -0.695 0.000 1.221 2071 V CA 0.785 62.651 62.300 -0.724 0.000 1.163 2071 V CB -0.883 30.390 31.823 -0.917 0.000 0.847 2071 V HN 0.458 nan 8.190 nan 0.000 0.468 2072 W N -0.880 120.378 121.300 -0.071 0.000 2.871 2072 W HA 0.326 4.986 4.660 -0.001 0.000 0.267 2072 W C 2.187 178.786 176.519 0.133 0.000 1.180 2072 W CA -0.233 57.134 57.345 0.036 0.000 1.463 2072 W CB 0.281 29.779 29.460 0.063 0.000 0.966 2072 W HN 0.116 nan 8.180 nan 0.000 0.605 2073 N N 1.053 119.917 118.700 0.275 0.000 2.416 2073 N HA -0.039 4.700 4.740 -0.001 0.000 0.177 2073 N C 1.102 176.702 175.510 0.151 0.000 1.036 2073 N CA 0.842 54.069 53.050 0.295 0.000 0.901 2073 N CB -0.122 38.487 38.487 0.204 0.000 0.976 2073 N HN 0.239 nan 8.380 nan 0.000 0.444 2074 K N 0.467 120.876 120.400 0.015 0.000 2.555 2074 K HA 0.071 4.391 4.320 -0.001 0.000 0.193 2074 K C 0.679 177.222 176.600 -0.094 0.000 1.032 2074 K CA 0.053 56.305 56.287 -0.058 0.000 1.004 2074 K CB 0.072 32.501 32.500 -0.119 0.000 0.804 2074 K HN 0.117 nan 8.250 nan 0.000 0.496 2075 C N 0.840 120.069 119.300 -0.118 0.000 2.633 2075 C HA 0.228 4.688 4.460 -0.001 0.000 0.345 2075 C C 0.782 175.469 174.990 -0.504 0.000 1.384 2075 C CA -0.842 57.996 59.018 -0.299 0.000 2.418 2075 C CB -0.002 27.538 27.740 -0.334 0.000 2.425 2075 C HN 0.390 nan 8.230 nan 0.000 0.705 2076 R N 0.159 120.398 120.500 -0.435 0.000 2.337 2076 R HA 0.531 4.870 4.340 -0.001 0.000 0.319 2076 R C -1.357 174.828 176.300 -0.191 0.000 0.954 2076 R CA -0.188 55.813 56.100 -0.165 0.000 0.840 2076 R CB 0.405 30.689 30.300 -0.027 0.000 1.164 2076 R HN 0.636 nan 8.270 nan 0.000 0.472 2077 F N 1.904 122.097 119.950 0.405 0.000 2.380 2077 F HA 0.413 4.940 4.527 -0.000 0.000 0.321 2077 F C 0.479 176.418 175.800 0.232 0.000 1.103 2077 F CA -0.391 57.719 58.000 0.184 0.000 1.067 2077 F CB 1.242 40.243 39.000 0.001 0.000 1.265 2077 F HN 0.455 nan 8.300 nan 0.000 0.517 2078 E N -0.374 119.961 120.200 0.224 0.000 2.380 2078 E HA 0.333 4.682 4.350 -0.001 0.000 0.281 2078 E C -2.421 174.168 176.600 -0.018 0.000 0.999 2078 E CA -1.067 55.467 56.400 0.224 0.000 0.800 2078 E CB 0.980 30.810 29.700 0.216 0.000 1.228 2078 E HN 0.484 nan 8.360 nan 0.000 0.436 2079 W N 2.107 123.527 121.300 0.201 0.000 2.361 2079 W HA 0.265 4.924 4.660 -0.001 0.000 0.309 2079 W C 1.590 178.162 176.519 0.089 0.000 1.122 2079 W CA 0.012 57.426 57.345 0.116 0.000 1.208 2079 W CB 1.913 31.444 29.460 0.118 0.000 1.246 2079 W HN 0.787 nan 8.180 nan 0.000 0.490 2080 T N -2.362 112.333 114.554 0.235 0.000 2.896 2080 T HA -0.306 4.043 4.350 -0.001 0.000 0.270 2080 T C 0.929 175.725 174.700 0.161 0.000 1.104 2080 T CA 1.909 64.103 62.100 0.157 0.000 1.115 2080 T CB -0.139 68.795 68.868 0.109 0.000 0.843 2080 T HN 0.530 nan 8.240 nan 0.000 0.523 2081 D N 0.148 120.675 120.400 0.211 0.000 2.368 2081 D HA 0.235 4.875 4.640 -0.001 0.000 0.218 2081 D C 1.631 178.013 176.300 0.137 0.000 1.112 2081 D CA 0.417 54.503 54.000 0.142 0.000 0.834 2081 D CB -0.428 40.438 40.800 0.110 0.000 0.953 2081 D HN 0.533 nan 8.370 nan 0.000 0.505 2082 G N 1.485 110.399 108.800 0.191 0.000 2.267 2082 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 2082 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 2082 G C 0.480 175.484 174.900 0.174 0.000 0.998 2082 G CA 0.319 45.519 45.100 0.167 0.000 0.620 2082 G HN 0.557 nan 8.290 nan 0.000 0.529 2083 M N 1.448 121.136 119.600 0.146 0.000 2.487 2083 M HA 0.315 4.795 4.480 -0.001 0.000 0.398 2083 M C 0.485 176.884 176.300 0.165 0.000 1.685 2083 M CA 0.581 55.900 55.300 0.032 0.000 0.988 2083 M CB 0.399 32.850 32.600 -0.249 0.000 2.129 2083 M HN 0.290 nan 8.290 nan 0.000 0.485 2084 E N 5.185 125.438 120.200 0.089 0.000 2.314 2084 E HA 0.654 5.003 4.350 -0.001 0.000 0.262 2084 E C -1.169 175.476 176.600 0.075 0.000 1.093 2084 E CA -0.188 56.237 56.400 0.043 0.000 0.908 2084 E CB 0.706 30.365 29.700 -0.069 0.000 1.091 2084 E HN 0.504 nan 8.360 nan 0.000 0.425 2085 F N -0.788 119.138 119.950 -0.040 0.000 2.923 2085 F HA 0.521 5.048 4.527 -0.000 0.000 0.323 2085 F C -1.074 174.606 175.800 -0.200 0.000 1.189 2085 F CA -1.284 56.631 58.000 -0.142 0.000 0.930 2085 F CB 0.887 39.773 39.000 -0.191 0.000 1.414 2085 F HN 0.226 nan 8.300 nan 0.000 0.496 2086 D N -0.173 120.194 120.400 -0.055 0.000 2.440 2086 D HA 0.243 4.882 4.640 -0.001 0.000 0.239 2086 D C 0.159 176.468 176.300 0.015 0.000 1.084 2086 D CA -0.563 53.405 54.000 -0.053 0.000 0.843 2086 D CB 0.604 41.410 40.800 0.010 0.000 1.097 2086 D HN 0.557 nan 8.370 nan 0.000 0.531 2087 Y N 1.828 122.166 120.300 0.062 0.000 2.405 2087 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 2087 Y C 1.661 177.648 175.900 0.145 0.000 1.182 2087 Y CA 1.284 59.482 58.100 0.163 0.000 1.312 2087 Y CB -0.009 38.567 38.460 0.193 0.000 0.971 2087 Y HN 0.451 nan 8.280 nan 0.000 0.560 2088 D N -0.368 120.172 120.400 0.235 0.000 2.144 2088 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 2088 D C 1.575 178.008 176.300 0.222 0.000 0.978 2088 D CA 1.307 55.433 54.000 0.210 0.000 0.833 2088 D CB -0.294 40.595 40.800 0.149 0.000 0.961 2088 D HN 0.382 nan 8.370 nan 0.000 0.470 2089 D N -0.520 119.985 120.400 0.176 0.000 2.312 2089 D HA -0.120 4.520 4.640 -0.001 0.000 0.211 2089 D C 0.320 176.879 176.300 0.432 0.000 0.964 2089 D CA 0.413 54.553 54.000 0.233 0.000 0.877 2089 D CB -0.119 40.795 40.800 0.190 0.000 0.924 2089 D HN 0.439 nan 8.370 nan 0.000 0.515 2090 Y N 0.644 121.043 120.300 0.165 0.000 2.714 2090 Y HA 0.096 4.645 4.550 -0.000 0.000 0.333 2090 Y C -0.089 175.921 175.900 0.183 0.000 1.220 2090 Y CA -1.099 57.065 58.100 0.106 0.000 1.513 2090 Y CB -0.299 38.170 38.460 0.016 0.000 1.435 2090 Y HN -0.132 nan 8.280 nan 0.000 0.489 2091 Y N 3.239 123.656 120.300 0.194 0.000 2.436 2091 Y HA 0.157 4.707 4.550 -0.001 0.000 0.343 2091 Y C 0.733 176.692 175.900 0.099 0.000 1.008 2091 Y CA -0.571 57.610 58.100 0.136 0.000 1.241 2091 Y CB 0.257 38.772 38.460 0.092 0.000 1.153 2091 Y HN 0.572 nan 8.280 nan 0.000 0.521 2092 L N 7.219 128.381 121.223 -0.102 0.000 3.948 2092 L HA -0.334 4.005 4.340 -0.001 0.000 0.453 2092 L C 1.611 178.513 176.870 0.054 0.000 1.137 2092 L CA 0.306 55.123 54.840 -0.039 0.000 0.881 2092 L CB -1.067 40.902 42.059 -0.149 0.000 1.797 2092 L HN 0.757 nan 8.230 nan 0.000 0.957 2093 I N -1.443 119.142 120.570 0.024 0.000 2.756 2093 I HA 0.033 4.202 4.170 -0.001 0.000 0.262 2093 I C 1.245 177.286 176.117 -0.126 0.000 1.225 2093 I CA 1.564 62.804 61.300 -0.101 0.000 1.472 2093 I CB -0.698 37.111 38.000 -0.318 0.000 1.094 2093 I HN 0.328 nan 8.210 nan 0.000 0.454 2094 A N 1.419 124.228 122.820 -0.018 0.000 2.281 2094 A HA 0.441 4.760 4.320 -0.001 0.000 0.329 2094 A C 0.160 177.833 177.584 0.148 0.000 1.122 2094 A CA -0.637 51.427 52.037 0.044 0.000 0.850 2094 A CB 0.524 19.663 19.000 0.232 0.000 1.207 2094 A HN 0.379 nan 8.150 nan 0.000 0.495 2095 E N 0.154 120.450 120.200 0.160 0.000 2.414 2095 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 2095 E C -1.318 175.485 176.600 0.338 0.000 1.000 2095 E CA 0.609 57.150 56.400 0.235 0.000 0.914 2095 E CB 0.464 30.298 29.700 0.223 0.000 0.948 2095 E HN 0.534 nan 8.360 nan 0.000 0.444 2096 Y N 3.417 123.798 120.300 0.134 0.000 2.650 2096 Y HA 0.081 4.631 4.550 -0.001 0.000 0.343 2096 Y C -0.189 175.744 175.900 0.055 0.000 1.078 2096 Y CA 0.040 58.178 58.100 0.063 0.000 1.356 2096 Y CB 0.147 38.612 38.460 0.009 0.000 1.204 2096 Y HN 0.357 nan 8.280 nan 0.000 0.508 2097 E N 3.798 123.886 120.200 -0.187 0.000 2.336 2097 E HA 0.574 4.923 4.350 -0.001 0.000 0.267 2097 E C -1.155 175.192 176.600 -0.423 0.000 0.906 2097 E CA -1.053 55.257 56.400 -0.150 0.000 0.781 2097 E CB 1.750 31.509 29.700 0.099 0.000 1.261 2097 E HN 0.366 nan 8.360 nan 0.000 0.436 2098 c N 0.713 119.167 118.600 -0.244 0.000 2.771 2098 c HA 0.595 5.165 4.570 -0.001 0.000 0.333 2098 c C -0.149 173.984 174.090 0.072 0.000 1.267 2098 c CA -0.630 55.471 56.329 -0.380 0.000 1.721 2098 c CB 1.547 43.588 42.510 -0.783 0.000 2.222 2098 c HN 0.501 nan 8.230 nan 0.000 0.485 2099 V N 1.610 121.550 119.914 0.043 0.000 2.539 2099 V HA 0.758 4.878 4.120 -0.001 0.000 0.292 2099 V C 0.265 176.520 176.094 0.268 0.000 1.045 2099 V CA -0.083 62.291 62.300 0.123 0.000 0.945 2099 V CB 1.307 33.071 31.823 -0.098 0.000 0.993 2099 V HN 1.076 nan 8.190 nan 0.000 0.464 2100 A N 2.882 125.808 122.820 0.176 0.000 2.422 2100 A HA 0.756 5.076 4.320 -0.001 0.000 0.302 2100 A C -0.413 177.214 177.584 0.072 0.000 1.041 2100 A CA -0.483 51.581 52.037 0.044 0.000 0.708 2100 A CB 1.945 20.835 19.000 -0.183 0.000 1.257 2100 A HN 0.714 nan 8.150 nan 0.000 0.414 2101 S N 0.831 116.522 115.700 -0.015 0.000 2.554 2101 S HA 0.505 4.975 4.470 -0.001 0.000 0.278 2101 S C -0.199 174.494 174.600 0.156 0.000 1.242 2101 S CA -0.469 57.833 58.200 0.170 0.000 1.051 2101 S CB 0.571 63.899 63.200 0.214 0.000 0.986 2101 S HN 0.639 nan 8.310 nan 0.000 0.502 2102 K N 5.308 125.861 120.400 0.255 0.000 2.414 2102 K HA 0.396 4.716 4.320 -0.001 0.000 0.251 2102 K C -2.201 174.465 176.600 0.110 0.000 1.037 2102 K CA -2.235 54.131 56.287 0.132 0.000 0.980 2102 K CB 1.003 33.606 32.500 0.172 0.000 1.280 2102 K HN 0.289 nan 8.250 nan 0.000 0.451 2103 P HA -0.266 nan 4.420 nan 0.000 0.219 2103 P C 0.763 178.062 177.300 -0.002 0.000 1.161 2103 P CA 1.833 64.924 63.100 -0.014 0.000 0.909 2103 P CB 0.150 31.790 31.700 -0.100 0.000 0.793 2104 T N -0.711 113.841 114.554 -0.005 0.000 2.731 2104 T HA -0.258 4.091 4.350 -0.001 0.000 0.263 2104 T C 1.095 175.809 174.700 0.024 0.000 1.033 2104 T CA 2.266 64.369 62.100 0.005 0.000 1.160 2104 T CB -1.114 67.762 68.868 0.013 0.000 0.849 2104 T HN 0.464 nan 8.240 nan 0.000 0.469 2105 N N -1.017 117.717 118.700 0.057 0.000 2.217 2105 N HA 0.155 4.894 4.740 -0.001 0.000 0.239 2105 N C -0.017 175.537 175.510 0.074 0.000 1.330 2105 N CA 0.095 53.179 53.050 0.057 0.000 0.838 2105 N CB -0.409 38.122 38.487 0.074 0.000 1.287 2105 N HN 0.152 nan 8.380 nan 0.000 0.498 2106 N N 0.755 119.514 118.700 0.099 0.000 2.707 2106 N HA -0.260 4.480 4.740 -0.001 0.000 0.253 2106 N C -1.391 174.242 175.510 0.205 0.000 0.998 2106 N CA 0.897 54.040 53.050 0.155 0.000 0.751 2106 N CB -0.636 37.880 38.487 0.050 0.000 0.920 2106 N HN 0.555 nan 8.380 nan 0.000 0.539 2107 K N 0.294 120.850 120.400 0.261 0.000 2.244 2107 K HA 0.277 4.596 4.320 -0.001 0.000 0.260 2107 K C -0.383 176.490 176.600 0.454 0.000 0.951 2107 K CA -0.785 55.627 56.287 0.207 0.000 0.826 2107 K CB 0.614 33.182 32.500 0.114 0.000 1.108 2107 K HN 0.109 nan 8.250 nan 0.000 0.433 2108 W N 2.128 123.477 121.300 0.082 0.000 2.150 2108 W HA 0.154 4.813 4.660 -0.001 0.000 0.341 2108 W C -0.441 176.079 176.519 0.002 0.000 1.276 2108 W CA -0.701 56.718 57.345 0.122 0.000 1.238 2108 W CB 0.053 29.561 29.460 0.080 0.000 1.128 2108 W HN 0.467 nan 8.180 nan 0.000 0.581 2109 W N 2.848 124.302 121.300 0.258 0.000 2.830 2109 W HA 0.465 5.125 4.660 -0.001 0.000 0.335 2109 W C -0.639 175.971 176.519 0.152 0.000 1.043 2109 W CA -0.701 56.747 57.345 0.172 0.000 1.239 2109 W CB 0.781 30.305 29.460 0.108 0.000 1.378 2109 W HN -0.094 nan 8.180 nan 0.000 0.456 2110 I N 6.677 127.444 120.570 0.328 0.000 2.322 2110 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 2110 I C 0.377 176.693 176.117 0.332 0.000 1.060 2110 I CA -0.425 61.026 61.300 0.251 0.000 1.309 2110 I CB -0.208 37.901 38.000 0.181 0.000 1.415 2110 I HN 0.316 nan 8.210 nan 0.000 0.492 2111 I N 4.436 125.202 120.570 0.326 0.000 3.042 2111 I HA 0.643 4.813 4.170 -0.001 0.000 0.310 2111 I C -2.822 173.503 176.117 0.346 0.000 1.117 2111 I CA -3.088 58.410 61.300 0.329 0.000 1.003 2111 I CB 1.987 40.159 38.000 0.286 0.000 1.228 2111 I HN 0.127 nan 8.210 nan 0.000 0.443 2112 P HA 0.052 nan 4.420 nan 0.000 0.258 2112 P C 0.406 177.950 177.300 0.407 0.000 1.172 2112 P CA 0.095 63.381 63.100 0.310 0.000 0.762 2112 P CB 0.300 32.161 31.700 0.269 0.000 0.764 2113 c N 1.999 120.768 118.600 0.282 0.000 2.419 2113 c HA -0.153 4.416 4.570 -0.001 0.000 0.281 2113 c C 2.627 176.932 174.090 0.359 0.000 1.336 2113 c CA 1.746 58.186 56.329 0.184 0.000 1.770 2113 c CB -1.849 40.673 42.510 0.020 0.000 1.929 2113 c HN 0.644 nan 8.230 nan 0.000 0.509 2114 T N 0.031 114.800 114.554 0.359 0.000 2.720 2114 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 2114 T C 0.927 175.972 174.700 0.574 0.000 1.037 2114 T CA 0.767 63.079 62.100 0.352 0.000 1.144 2114 T CB -0.477 68.535 68.868 0.240 0.000 0.864 2114 T HN 0.591 nan 8.240 nan 0.000 0.444 2115 R N 1.034 121.873 120.500 0.565 0.000 2.697 2115 R HA 0.170 4.509 4.340 -0.001 0.000 0.265 2115 R C -0.672 176.167 176.300 0.897 0.000 1.009 2115 R CA -0.205 56.256 56.100 0.603 0.000 1.099 2115 R CB -0.006 30.549 30.300 0.426 0.000 0.965 2115 R HN 0.221 nan 8.270 nan 0.000 0.428 2116 F N 2.734 122.924 119.950 0.400 0.000 2.411 2116 F HA 0.318 4.845 4.527 -0.000 0.000 0.355 2116 F C 0.611 176.648 175.800 0.395 0.000 1.117 2116 F CA -0.211 58.050 58.000 0.435 0.000 1.139 2116 F CB 0.732 39.956 39.000 0.374 0.000 1.120 2116 F HN 0.217 nan 8.300 nan 0.000 0.493 2117 K N 2.217 122.828 120.400 0.353 0.000 2.430 2117 K HA 0.418 4.737 4.320 -0.001 0.000 0.268 2117 K C -0.737 175.749 176.600 -0.190 0.000 1.043 2117 K CA -1.084 55.139 56.287 -0.107 0.000 0.899 2117 K CB 1.722 33.834 32.500 -0.646 0.000 1.472 2117 K HN 0.449 nan 8.250 nan 0.000 0.451 2118 N N -0.194 118.265 118.700 -0.402 0.000 2.447 2118 N HA 0.662 5.401 4.740 -0.001 0.000 0.271 2118 N C -0.903 174.687 175.510 0.135 0.000 1.226 2118 N CA -0.569 52.319 53.050 -0.270 0.000 0.980 2118 N CB 0.592 38.919 38.487 -0.268 0.000 1.206 2118 N HN 0.374 nan 8.380 nan 0.000 0.558 2119 F N -2.776 117.227 119.950 0.087 0.000 2.741 2119 F HA 0.554 5.080 4.527 -0.001 0.000 0.311 2119 F C -1.684 174.261 175.800 0.243 0.000 1.149 2119 F CA -1.201 56.877 58.000 0.129 0.000 0.930 2119 F CB 0.436 39.507 39.000 0.117 0.000 1.312 2119 F HN 0.023 nan 8.300 nan 0.000 0.450 2120 V N 1.079 121.136 119.914 0.237 0.000 2.459 2120 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 2120 V C -0.453 175.764 176.094 0.204 0.000 1.029 2120 V CA -0.713 61.665 62.300 0.130 0.000 0.874 2120 V CB 1.321 33.164 31.823 0.033 0.000 0.985 2120 V HN 1.054 nan 8.190 nan 0.000 0.438 2121 c N 4.433 123.117 118.600 0.140 0.000 2.376 2121 c HA 0.803 5.373 4.570 -0.001 0.000 0.335 2121 c C 0.220 174.392 174.090 0.137 0.000 1.229 2121 c CA -0.609 55.845 56.329 0.209 0.000 1.867 2121 c CB 0.430 43.156 42.510 0.359 0.000 2.319 2121 c HN 1.076 nan 8.230 nan 0.000 0.515 2122 E N 1.685 121.981 120.200 0.161 0.000 2.392 2122 E HA 0.892 5.242 4.350 -0.001 0.000 0.269 2122 E C -1.018 175.644 176.600 0.103 0.000 0.924 2122 E CA -0.555 55.806 56.400 -0.065 0.000 0.784 2122 E CB 1.961 31.389 29.700 -0.453 0.000 1.292 2122 E HN 0.680 nan 8.360 nan 0.000 0.447 2123 F N -1.045 118.830 119.950 -0.124 0.000 2.799 2123 F HA 0.417 4.944 4.527 -0.001 0.000 0.316 2123 F C -2.360 173.500 175.800 0.100 0.000 1.155 2123 F CA -0.945 57.022 58.000 -0.055 0.000 0.916 2123 F CB 1.009 39.987 39.000 -0.036 0.000 1.294 2123 F HN 0.579 nan 8.300 nan 0.000 0.447 2124 Q N 2.222 122.267 119.800 0.409 0.000 2.321 2124 Q HA 0.922 5.262 4.340 -0.001 0.000 0.270 2124 Q C -1.523 174.651 176.000 0.290 0.000 1.032 2124 Q CA -0.585 55.403 55.803 0.309 0.000 0.784 2124 Q CB 2.166 31.098 28.738 0.325 0.000 1.264 2124 Q HN 1.239 nan 8.270 nan 0.000 0.448 2125 A N 0.000 122.944 122.820 0.207 0.000 2.254 2125 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 2125 A CA 0.000 52.133 52.037 0.159 0.000 0.836 2125 A CB 0.000 19.124 19.000 0.207 0.000 0.831 2125 A HN 0.000 nan 8.150 nan 0.000 0.486