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 3b6l_1_A DATA FIRST_RESID 2001 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2001 K C 0.000 176.615 176.600 0.025 0.000 0.988 2001 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 2001 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 2002 V N 4.589 124.506 119.914 0.005 0.000 2.284 2002 V HA 0.349 4.469 4.120 -0.000 0.000 0.260 2002 V C -0.348 175.786 176.094 0.067 0.000 1.084 2002 V CA -0.435 61.928 62.300 0.104 0.000 0.894 2002 V CB -0.598 31.284 31.823 0.097 0.000 1.119 2002 V HN 0.575 nan 8.190 nan 0.000 0.484 2003 F N 2.634 122.619 119.950 0.059 0.000 2.563 2003 F HA 0.402 4.929 4.527 -0.000 0.000 0.363 2003 F C 1.505 177.253 175.800 -0.087 0.000 1.123 2003 F CA 0.841 58.823 58.000 -0.030 0.000 1.307 2003 F CB 0.589 39.531 39.000 -0.098 0.000 1.115 2003 F HN 0.520 nan 8.300 nan 0.000 0.592 2004 G N 2.524 111.366 108.800 0.069 0.000 2.606 2004 G HA2 0.145 4.104 3.960 -0.000 0.000 0.252 2004 G HA3 0.145 4.104 3.960 -0.000 0.000 0.252 2004 G C 0.818 175.575 174.900 -0.238 0.000 1.206 2004 G CA -0.583 44.502 45.100 -0.025 0.000 0.861 2004 G HN 0.796 nan 8.290 nan 0.000 0.561 2005 R N -0.130 120.206 120.500 -0.273 0.000 2.080 2005 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 2005 R C 2.441 178.605 176.300 -0.226 0.000 1.137 2005 R CA 2.258 58.124 56.100 -0.389 0.000 0.943 2005 R CB -0.616 29.675 30.300 -0.014 0.000 0.846 2005 R HN 0.546 nan 8.270 nan 0.000 0.431 2006 c N 0.270 118.819 118.600 -0.085 0.000 2.457 2006 c HA 0.000 4.570 4.570 -0.000 0.000 0.278 2006 c C 2.509 176.580 174.090 -0.032 0.000 1.309 2006 c CA 0.501 56.808 56.329 -0.038 0.000 1.735 2006 c CB -0.681 41.825 42.510 -0.007 0.000 1.992 2006 c HN 0.641 nan 8.230 nan 0.000 0.493 2007 E N 0.712 120.908 120.200 -0.006 0.000 2.058 2007 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 2007 E C 2.059 178.701 176.600 0.070 0.000 0.997 2007 E CA 1.222 57.667 56.400 0.074 0.000 0.801 2007 E CB -0.190 29.599 29.700 0.148 0.000 0.746 2007 E HN 0.539 nan 8.360 nan 0.000 0.450 2008 L N 0.888 122.077 121.223 -0.057 0.000 2.017 2008 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 2008 L C 2.335 179.054 176.870 -0.251 0.000 1.073 2008 L CA 2.213 56.840 54.840 -0.355 0.000 0.745 2008 L CB -0.701 41.013 42.059 -0.574 0.000 0.894 2008 L HN 0.164 nan 8.230 nan 0.000 0.432 2009 A N -0.189 122.532 122.820 -0.165 0.000 1.903 2009 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 2009 A C 2.476 180.023 177.584 -0.061 0.000 1.191 2009 A CA 2.414 54.403 52.037 -0.080 0.000 0.638 2009 A CB -1.392 17.592 19.000 -0.028 0.000 0.823 2009 A HN 0.636 nan 8.150 nan 0.000 0.451 2010 A N -0.458 122.335 122.820 -0.045 0.000 1.902 2010 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 2010 A C 2.535 180.095 177.584 -0.040 0.000 1.181 2010 A CA 2.248 54.268 52.037 -0.029 0.000 0.623 2010 A CB -1.064 17.931 19.000 -0.007 0.000 0.818 2010 A HN 1.134 nan 8.150 nan 0.000 0.443 2011 A N -0.727 122.070 122.820 -0.038 0.000 1.877 2011 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 2011 A C 2.276 179.859 177.584 -0.001 0.000 1.186 2011 A CA 1.870 53.902 52.037 -0.009 0.000 0.620 2011 A CB -0.562 18.430 19.000 -0.012 0.000 0.822 2011 A HN 0.513 nan 8.150 nan 0.000 0.443 2012 M N -0.808 118.730 119.600 -0.103 0.000 2.073 2012 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 2012 M C 2.284 178.516 176.300 -0.113 0.000 1.070 2012 M CA 2.370 57.585 55.300 -0.142 0.000 1.103 2012 M CB -0.242 32.257 32.600 -0.169 0.000 1.321 2012 M HN 0.497 nan 8.290 nan 0.000 0.405 2013 K N -0.393 119.959 120.400 -0.080 0.000 2.217 2013 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 2013 K C 2.112 178.669 176.600 -0.073 0.000 1.051 2013 K CA 0.970 57.221 56.287 -0.060 0.000 0.952 2013 K CB -0.035 32.447 32.500 -0.028 0.000 0.736 2013 K HN 0.061 nan 8.250 nan 0.000 0.453 2014 R N 0.179 120.621 120.500 -0.097 0.000 2.096 2014 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 2014 R C 0.894 177.050 176.300 -0.239 0.000 1.127 2014 R CA 1.605 57.603 56.100 -0.170 0.000 0.968 2014 R CB -0.367 29.799 30.300 -0.225 0.000 0.861 2014 R HN 0.462 nan 8.270 nan 0.000 0.440 2015 H N -1.401 117.593 119.070 -0.125 0.000 2.555 2015 H HA 0.163 4.719 4.556 -0.000 0.000 0.283 2015 H C 0.783 176.000 175.328 -0.185 0.000 1.037 2015 H CA 0.523 56.479 56.048 -0.153 0.000 1.169 2015 H CB 0.251 29.896 29.762 -0.195 0.000 1.375 2015 H HN 0.487 nan 8.280 nan 0.000 0.582 2016 G N 0.669 109.427 108.800 -0.069 0.000 2.160 2016 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.244 2016 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.244 2016 G C 0.787 175.606 174.900 -0.135 0.000 1.022 2016 G CA 0.429 45.491 45.100 -0.064 0.000 0.741 2016 G HN 0.382 nan 8.290 nan 0.000 0.508 2017 L N 0.424 121.503 121.223 -0.241 0.000 2.416 2017 L HA 0.362 4.702 4.340 -0.000 0.000 0.216 2017 L C 1.244 177.968 176.870 -0.244 0.000 1.098 2017 L CA 0.547 55.094 54.840 -0.488 0.000 0.840 2017 L CB 0.079 41.667 42.059 -0.786 0.000 0.981 2017 L HN 0.285 nan 8.230 nan 0.000 0.462 2018 D N 0.544 120.911 120.400 -0.054 0.000 2.487 2018 D HA -0.073 4.567 4.640 -0.000 0.000 0.243 2018 D C 0.733 177.122 176.300 0.149 0.000 1.154 2018 D CA 0.764 54.814 54.000 0.085 0.000 0.876 2018 D CB 0.037 40.870 40.800 0.055 0.000 1.161 2018 D HN 0.352 nan 8.370 nan 0.000 0.478 2019 N N 1.344 120.187 118.700 0.239 0.000 2.815 2019 N HA -0.345 4.394 4.740 -0.000 0.000 0.247 2019 N C -0.541 175.108 175.510 0.233 0.000 1.030 2019 N CA 0.209 53.383 53.050 0.207 0.000 0.881 2019 N CB -1.287 37.263 38.487 0.106 0.000 1.134 2019 N HN 0.506 nan 8.380 nan 0.000 0.582 2020 Y N 1.872 122.278 120.300 0.177 0.000 2.721 2020 Y HA -0.030 4.520 4.550 -0.000 0.000 0.329 2020 Y C 1.359 177.442 175.900 0.306 0.000 1.211 2020 Y CA 0.598 58.787 58.100 0.149 0.000 1.512 2020 Y CB 0.375 38.832 38.460 -0.004 0.000 1.249 2020 Y HN 0.031 nan 8.280 nan 0.000 0.549 2021 R N 3.587 123.885 120.500 -0.336 0.000 4.000 2021 R HA -0.215 4.124 4.340 -0.000 0.000 0.362 2021 R C 0.939 177.247 176.300 0.013 0.000 1.183 2021 R CA 1.202 57.232 56.100 -0.116 0.000 1.011 2021 R CB -1.815 28.587 30.300 0.169 0.000 1.501 2021 R HN 1.546 nan 8.270 nan 0.000 0.553 2022 G N -2.322 106.465 108.800 -0.021 0.000 2.213 2022 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.226 2022 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.226 2022 G C -0.156 174.615 174.900 -0.215 0.000 0.992 2022 G CA 0.155 45.148 45.100 -0.177 0.000 0.632 2022 G HN 0.312 nan 8.290 nan 0.000 0.511 2023 Y N 2.824 123.207 120.300 0.139 0.000 2.367 2023 Y HA 0.547 5.097 4.550 -0.000 0.000 0.342 2023 Y C 1.242 177.284 175.900 0.237 0.000 0.979 2023 Y CA -0.296 57.850 58.100 0.077 0.000 1.161 2023 Y CB 1.194 39.481 38.460 -0.289 0.000 1.155 2023 Y HN 0.350 nan 8.280 nan 0.000 0.503 2024 S N 2.815 118.668 115.700 0.255 0.000 2.569 2024 S HA 0.004 4.474 4.470 -0.000 0.000 0.274 2024 S C 1.290 176.083 174.600 0.322 0.000 1.353 2024 S CA -0.655 57.690 58.200 0.241 0.000 1.023 2024 S CB 0.636 63.930 63.200 0.157 0.000 0.876 2024 S HN 0.881 nan 8.310 nan 0.000 0.540 2025 L N 1.813 123.197 121.223 0.269 0.000 2.034 2025 L HA -0.175 4.164 4.340 -0.000 0.000 0.217 2025 L C 2.776 179.785 176.870 0.231 0.000 1.077 2025 L CA 2.066 57.057 54.840 0.252 0.000 0.769 2025 L CB -1.446 40.698 42.059 0.141 0.000 0.890 2025 L HN 1.055 nan 8.230 nan 0.000 0.435 2026 G N -0.739 108.184 108.800 0.205 0.000 2.442 2026 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 2026 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 2026 G C 1.368 176.363 174.900 0.158 0.000 1.141 2026 G CA 0.770 46.009 45.100 0.232 0.000 0.763 2026 G HN 0.383 nan 8.290 nan 0.000 0.554 2027 N N 0.341 119.121 118.700 0.132 0.000 2.043 2027 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 2027 N C 2.002 177.362 175.510 -0.250 0.000 1.037 2027 N CA 1.369 54.428 53.050 0.015 0.000 0.851 2027 N CB -0.377 38.098 38.487 -0.021 0.000 1.027 2027 N HN 0.596 nan 8.380 nan 0.000 0.422 2028 W N 1.130 122.341 121.300 -0.148 0.000 2.388 2028 W HA -0.029 4.630 4.660 -0.001 0.000 0.294 2028 W C 2.351 178.708 176.519 -0.269 0.000 1.212 2028 W CA 0.123 57.288 57.345 -0.299 0.000 1.271 2028 W CB -0.688 28.617 29.460 -0.258 0.000 1.126 2028 W HN -0.175 nan 8.180 nan 0.000 0.535 2029 V N -0.545 119.381 119.914 0.021 0.000 2.453 2029 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 2029 V C 2.145 178.032 176.094 -0.345 0.000 1.048 2029 V CA 1.662 63.932 62.300 -0.050 0.000 1.049 2029 V CB -1.003 30.841 31.823 0.035 0.000 0.672 2029 V HN 0.435 nan 8.190 nan 0.000 0.457 2030 c N 0.515 118.754 118.600 -0.602 0.000 2.446 2030 c HA -0.063 4.507 4.570 -0.000 0.000 0.277 2030 c C 3.079 176.679 174.090 -0.817 0.000 1.275 2030 c CA 0.836 56.405 56.329 -1.267 0.000 1.727 2030 c CB -1.151 40.870 42.510 -0.814 0.000 2.010 2030 c HN 0.568 nan 8.230 nan 0.000 0.486 2031 A N 0.483 123.073 122.820 -0.383 0.000 1.902 2031 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 2031 A C 2.482 179.908 177.584 -0.263 0.000 1.181 2031 A CA 2.291 54.179 52.037 -0.249 0.000 0.623 2031 A CB -1.145 17.621 19.000 -0.389 0.000 0.818 2031 A HN 0.841 nan 8.150 nan 0.000 0.443 2032 A N 0.191 122.857 122.820 -0.256 0.000 1.845 2032 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 2032 A C 2.069 179.424 177.584 -0.383 0.000 1.195 2032 A CA 2.510 54.464 52.037 -0.138 0.000 0.616 2032 A CB -0.557 18.508 19.000 0.109 0.000 0.832 2032 A HN 0.475 nan 8.150 nan 0.000 0.443 2033 K N -0.149 119.763 120.400 -0.813 0.000 2.015 2033 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 2033 K C 1.435 177.628 176.600 -0.678 0.000 1.052 2033 K CA 2.344 57.763 56.287 -1.448 0.000 0.937 2033 K CB -0.856 30.666 32.500 -1.630 0.000 0.719 2033 K HN 0.521 nan 8.250 nan 0.000 0.446 2034 F N 0.007 119.711 119.950 -0.409 0.000 2.743 2034 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 2034 F C 2.101 177.820 175.800 -0.134 0.000 1.131 2034 F CA -0.265 57.601 58.000 -0.223 0.000 1.426 2034 F CB 0.304 39.204 39.000 -0.167 0.000 1.116 2034 F HN 0.101 nan 8.300 nan 0.000 0.583 2035 E N -0.042 120.169 120.200 0.019 0.000 2.075 2035 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 2035 E C 1.938 178.558 176.600 0.033 0.000 0.969 2035 E CA 1.463 57.900 56.400 0.061 0.000 0.815 2035 E CB 0.010 29.765 29.700 0.091 0.000 0.776 2035 E HN 0.306 nan 8.360 nan 0.000 0.457 2036 S N -1.057 114.632 115.700 -0.019 0.000 2.787 2036 S HA 0.098 4.568 4.470 -0.000 0.000 0.255 2036 S C 0.441 175.018 174.600 -0.039 0.000 1.051 2036 S CA 0.276 58.478 58.200 0.004 0.000 1.124 2036 S CB 0.198 63.428 63.200 0.050 0.000 1.104 2036 S HN 0.145 nan 8.310 nan 0.000 0.623 2037 N N 0.665 119.255 118.700 -0.183 0.000 2.708 2037 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 2037 N C -0.490 174.917 175.510 -0.173 0.000 1.123 2037 N CA 1.080 53.949 53.050 -0.301 0.000 0.739 2037 N CB -1.579 36.855 38.487 -0.088 0.000 1.113 2037 N HN 0.555 nan 8.380 nan 0.000 0.561 2038 F N -3.923 116.047 119.950 0.034 0.000 2.536 2038 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 2038 F C 0.498 176.393 175.800 0.157 0.000 0.654 2038 F CA 0.337 58.380 58.000 0.073 0.000 1.632 2038 F CB -1.995 37.064 39.000 0.098 0.000 2.021 2038 F HN 0.287 nan 8.300 nan 0.000 0.311 2039 N N 1.171 120.022 118.700 0.251 0.000 2.462 2039 N HA 0.262 5.002 4.740 -0.000 0.000 0.242 2039 N C 1.247 176.866 175.510 0.182 0.000 1.010 2039 N CA 0.791 53.961 53.050 0.198 0.000 0.939 2039 N CB 1.144 39.707 38.487 0.126 0.000 1.127 2039 N HN 0.268 nan 8.380 nan 0.000 0.509 2040 T N 0.494 115.180 114.554 0.219 0.000 3.025 2040 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 2040 T C 0.838 175.622 174.700 0.141 0.000 1.126 2040 T CA 1.221 63.433 62.100 0.187 0.000 1.105 2040 T CB -0.036 68.964 68.868 0.221 0.000 0.884 2040 T HN 0.549 nan 8.240 nan 0.000 0.522 2041 Q N 0.556 120.429 119.800 0.122 0.000 2.220 2041 Q HA 0.511 4.851 4.340 -0.000 0.000 0.205 2041 Q C 0.484 176.542 176.000 0.096 0.000 0.865 2041 Q CA -0.368 55.498 55.803 0.106 0.000 0.960 2041 Q CB 0.574 29.361 28.738 0.082 0.000 1.097 2041 Q HN 0.674 nan 8.270 nan 0.000 0.493 2042 A N 1.582 124.458 122.820 0.094 0.000 2.388 2042 A HA 0.424 4.743 4.320 -0.000 0.000 0.257 2042 A C 0.354 177.963 177.584 0.041 0.000 1.095 2042 A CA -0.036 52.038 52.037 0.062 0.000 0.791 2042 A CB 0.348 19.381 19.000 0.055 0.000 1.029 2042 A HN 0.201 nan 8.150 nan 0.000 0.489 2043 T N 0.206 114.755 114.554 -0.008 0.000 2.893 2043 T HA 0.694 5.044 4.350 -0.000 0.000 0.291 2043 T C -0.881 173.753 174.700 -0.110 0.000 1.028 2043 T CA -1.016 61.017 62.100 -0.112 0.000 0.995 2043 T CB 1.512 70.301 68.868 -0.132 0.000 1.051 2043 T HN 0.529 nan 8.240 nan 0.000 0.470 2044 N N 1.133 119.733 118.700 -0.167 0.000 2.519 2044 N HA 0.307 5.046 4.740 -0.000 0.000 0.291 2044 N C -1.293 174.141 175.510 -0.127 0.000 1.107 2044 N CA -0.641 52.346 53.050 -0.105 0.000 0.904 2044 N CB 2.902 41.359 38.487 -0.051 0.000 1.500 2044 N HN 0.626 nan 8.380 nan 0.000 0.510 2045 R N 1.549 121.990 120.500 -0.098 0.000 2.357 2045 R HA 0.282 4.622 4.340 -0.000 0.000 0.296 2045 R C -0.367 175.901 176.300 -0.054 0.000 1.052 2045 R CA -0.137 55.911 56.100 -0.087 0.000 0.988 2045 R CB 0.369 30.631 30.300 -0.064 0.000 1.025 2045 R HN 0.489 nan 8.270 nan 0.000 0.469 2046 N N 0.385 119.056 118.700 -0.048 0.000 2.493 2046 N HA 0.052 4.792 4.740 -0.000 0.000 0.275 2046 N C 0.877 176.371 175.510 -0.027 0.000 1.186 2046 N CA 0.106 53.139 53.050 -0.029 0.000 0.978 2046 N CB 1.285 39.759 38.487 -0.023 0.000 1.184 2046 N HN 0.786 nan 8.380 nan 0.000 0.487 2047 T N -1.588 112.954 114.554 -0.019 0.000 2.685 2047 T HA -0.286 4.063 4.350 -0.000 0.000 0.268 2047 T C 1.166 175.852 174.700 -0.023 0.000 1.034 2047 T CA 1.846 63.935 62.100 -0.018 0.000 1.149 2047 T CB -0.505 68.356 68.868 -0.012 0.000 0.860 2047 T HN 0.724 nan 8.240 nan 0.000 0.449 2048 D N 1.196 121.579 120.400 -0.028 0.000 2.371 2048 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 2048 D C 1.659 177.931 176.300 -0.047 0.000 1.049 2048 D CA 0.800 54.776 54.000 -0.039 0.000 0.907 2048 D CB -0.950 39.822 40.800 -0.048 0.000 0.891 2048 D HN 0.817 nan 8.370 nan 0.000 0.531 2049 G N -0.245 108.531 108.800 -0.039 0.000 2.195 2049 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 2049 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 2049 G C 0.490 175.367 174.900 -0.039 0.000 0.984 2049 G CA 0.425 45.502 45.100 -0.038 0.000 0.633 2049 G HN 0.748 nan 8.290 nan 0.000 0.525 2050 S N -0.522 115.150 115.700 -0.048 0.000 2.661 2050 S HA 0.785 5.255 4.470 -0.000 0.000 0.265 2050 S C -0.029 174.547 174.600 -0.040 0.000 1.225 2050 S CA 0.463 58.640 58.200 -0.038 0.000 0.986 2050 S CB 1.950 65.116 63.200 -0.056 0.000 1.008 2050 S HN 0.752 nan 8.310 nan 0.000 0.565 2051 T N 1.104 115.636 114.554 -0.036 0.000 2.933 2051 T HA 0.464 4.814 4.350 -0.000 0.000 0.305 2051 T C -1.821 172.742 174.700 -0.229 0.000 1.092 2051 T CA -0.770 61.206 62.100 -0.206 0.000 1.008 2051 T CB 1.427 70.059 68.868 -0.394 0.000 1.102 2051 T HN 0.577 nan 8.240 nan 0.000 0.469 2052 D N 1.708 121.959 120.400 -0.247 0.000 2.198 2052 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 2052 D C -0.837 175.315 176.300 -0.248 0.000 1.079 2052 D CA -0.014 53.924 54.000 -0.103 0.000 0.854 2052 D CB 0.888 41.686 40.800 -0.002 0.000 1.148 2052 D HN 0.416 nan 8.370 nan 0.000 0.456 2053 Y N 0.317 120.670 120.300 0.088 0.000 2.446 2053 Y HA 0.549 5.099 4.550 -0.000 0.000 0.345 2053 Y C 1.123 177.076 175.900 0.089 0.000 0.984 2053 Y CA -0.406 57.741 58.100 0.079 0.000 1.058 2053 Y CB 2.277 40.780 38.460 0.072 0.000 1.220 2053 Y HN 0.650 nan 8.280 nan 0.000 0.455 2054 G N 1.527 110.464 108.800 0.227 0.000 2.685 2054 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.387 2054 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.387 2054 G C 0.421 175.402 174.900 0.136 0.000 1.324 2054 G CA -0.252 44.951 45.100 0.172 0.000 0.878 2054 G HN 0.838 nan 8.290 nan 0.000 0.527 2055 I N -0.413 120.224 120.570 0.112 0.000 2.300 2055 I HA -0.121 4.048 4.170 -0.000 0.000 0.252 2055 I C 1.994 178.154 176.117 0.071 0.000 1.119 2055 I CA 2.263 63.614 61.300 0.085 0.000 1.384 2055 I CB -0.104 37.910 38.000 0.024 0.000 1.062 2055 I HN 0.412 nan 8.210 nan 0.000 0.426 2056 L N -0.149 121.142 121.223 0.114 0.000 3.016 2056 L HA 0.236 4.576 4.340 -0.000 0.000 0.267 2056 L C 0.142 177.236 176.870 0.374 0.000 1.182 2056 L CA -0.190 54.763 54.840 0.188 0.000 0.997 2056 L CB 0.275 42.441 42.059 0.178 0.000 1.354 2056 L HN 0.103 nan 8.230 nan 0.000 0.569 2057 Q N 0.825 120.773 119.800 0.247 0.000 2.451 2057 Q HA -0.177 4.163 4.340 -0.000 0.000 0.305 2057 Q C -0.077 176.056 176.000 0.221 0.000 1.345 2057 Q CA 0.835 56.765 55.803 0.212 0.000 0.854 2057 Q CB -1.792 27.058 28.738 0.187 0.000 1.162 2057 Q HN 0.492 nan 8.270 nan 0.000 0.440 2058 I N 1.341 122.057 120.570 0.242 0.000 2.587 2058 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 2058 I C 1.369 177.667 176.117 0.302 0.000 1.134 2058 I CA 0.357 61.775 61.300 0.195 0.000 1.410 2058 I CB 0.265 38.361 38.000 0.159 0.000 1.392 2058 I HN 0.136 nan 8.210 nan 0.000 0.545 2059 N N 4.186 123.091 118.700 0.341 0.000 2.520 2059 N HA 0.001 4.741 4.740 -0.000 0.000 0.273 2059 N C 0.990 176.702 175.510 0.337 0.000 1.155 2059 N CA -0.015 53.225 53.050 0.317 0.000 0.967 2059 N CB 1.173 39.833 38.487 0.289 0.000 1.092 2059 N HN 0.703 nan 8.380 nan 0.000 0.457 2060 S N 3.162 119.003 115.700 0.236 0.000 2.522 2060 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 2060 S C 1.672 176.244 174.600 -0.046 0.000 0.986 2060 S CA 0.186 58.481 58.200 0.159 0.000 0.929 2060 S CB 0.044 63.382 63.200 0.231 0.000 0.769 2060 S HN 0.662 nan 8.310 nan 0.000 0.529 2061 R N -0.353 120.053 120.500 -0.155 0.000 2.241 2061 R HA 0.032 4.371 4.340 -0.000 0.000 0.224 2061 R C 0.978 176.781 176.300 -0.828 0.000 1.101 2061 R CA 1.660 57.450 56.100 -0.517 0.000 0.995 2061 R CB -0.127 29.794 30.300 -0.632 0.000 0.870 2061 R HN 0.687 nan 8.270 nan 0.000 0.463 2062 W N -3.864 117.202 121.300 -0.390 0.000 3.864 2062 W HA 0.187 4.847 4.660 -0.000 0.000 0.197 2062 W C 0.824 176.865 176.519 -0.796 0.000 1.100 2062 W CA -0.757 56.097 57.345 -0.819 0.000 1.557 2062 W CB 0.048 28.599 29.460 -1.516 0.000 0.673 2062 W HN -0.020 nan 8.180 nan 0.000 0.888 2063 W N 0.224 121.648 121.300 0.206 0.000 2.993 2063 W HA 0.306 4.966 4.660 0.000 0.000 0.290 2063 W C 0.682 177.237 176.519 0.060 0.000 1.203 2063 W CA -0.067 57.348 57.345 0.117 0.000 1.582 2063 W CB -0.050 29.462 29.460 0.087 0.000 1.033 2063 W HN -0.285 nan 8.180 nan 0.000 0.594 2064 c N -0.613 118.104 118.600 0.196 0.000 2.994 2064 c HA 0.654 5.224 4.570 -0.000 0.000 0.305 2064 c C -0.631 173.464 174.090 0.008 0.000 1.251 2064 c CA -1.438 54.941 56.329 0.084 0.000 1.478 2064 c CB 0.893 43.434 42.510 0.053 0.000 1.922 2064 c HN 0.208 nan 8.230 nan 0.000 0.472 2065 N N 1.000 119.682 118.700 -0.031 0.000 2.422 2065 N HA 0.481 5.221 4.740 -0.000 0.000 0.266 2065 N C 0.390 175.851 175.510 -0.080 0.000 1.007 2065 N CA -0.060 52.964 53.050 -0.045 0.000 0.941 2065 N CB 0.962 39.428 38.487 -0.035 0.000 1.115 2065 N HN 0.849 nan 8.380 nan 0.000 0.492 2066 D N 2.342 122.711 120.400 -0.051 0.000 2.474 2066 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 2066 D C 1.046 177.346 176.300 -0.000 0.000 1.120 2066 D CA 0.361 54.336 54.000 -0.042 0.000 0.836 2066 D CB -0.125 40.703 40.800 0.047 0.000 1.019 2066 D HN 0.690 nan 8.370 nan 0.000 0.507 2067 G N 1.829 110.625 108.800 -0.007 0.000 2.157 2067 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 2067 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 2067 G C 0.813 175.712 174.900 -0.001 0.000 0.979 2067 G CA 0.325 45.421 45.100 -0.008 0.000 0.650 2067 G HN 0.647 nan 8.290 nan 0.000 0.529 2068 R N -1.186 119.318 120.500 0.007 0.000 2.527 2068 R HA 0.372 4.712 4.340 -0.000 0.000 0.402 2068 R C -0.126 176.169 176.300 -0.009 0.000 0.933 2068 R CA 0.393 56.496 56.100 0.005 0.000 1.171 2068 R CB -0.090 30.224 30.300 0.023 0.000 1.612 2068 R HN 0.151 nan 8.270 nan 0.000 0.546 2069 T N 2.878 117.418 114.554 -0.024 0.000 3.336 2069 T HA 0.345 4.694 4.350 -0.000 0.000 0.384 2069 T C -2.591 172.055 174.700 -0.089 0.000 1.704 2069 T CA -1.557 60.508 62.100 -0.059 0.000 1.334 2069 T CB 1.201 70.025 68.868 -0.073 0.000 1.131 2069 T HN 0.004 nan 8.240 nan 0.000 0.684 2070 P HA 0.159 nan 4.420 nan 0.000 0.264 2070 P C 1.260 178.492 177.300 -0.114 0.000 1.179 2070 P CA 0.999 64.051 63.100 -0.079 0.000 0.763 2070 P CB 0.282 31.945 31.700 -0.061 0.000 0.806 2071 G N 1.608 110.342 108.800 -0.110 0.000 2.196 2071 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.268 2071 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.268 2071 G C 0.493 175.265 174.900 -0.214 0.000 0.975 2071 G CA 0.604 45.623 45.100 -0.135 0.000 0.648 2071 G HN 0.825 nan 8.290 nan 0.000 0.538 2072 S N -0.114 115.441 115.700 -0.243 0.000 2.608 2072 S HA 0.719 5.189 4.470 -0.000 0.000 0.261 2072 S C 0.581 175.024 174.600 -0.263 0.000 1.314 2072 S CA -0.359 57.624 58.200 -0.361 0.000 0.992 2072 S CB 1.625 64.645 63.200 -0.300 0.000 0.935 2072 S HN 0.511 nan 8.310 nan 0.000 0.564 2073 R N 0.681 121.002 120.500 -0.298 0.000 2.782 2073 R HA 0.394 4.734 4.340 -0.000 0.000 0.258 2073 R C -0.385 175.870 176.300 -0.075 0.000 1.055 2073 R CA -0.534 55.504 56.100 -0.103 0.000 1.065 2073 R CB 0.877 31.231 30.300 0.090 0.000 1.172 2073 R HN 0.934 nan 8.270 nan 0.000 0.510 2074 N N 1.870 120.560 118.700 -0.018 0.000 2.723 2074 N HA 0.030 4.769 4.740 -0.000 0.000 0.290 2074 N C 0.365 175.910 175.510 0.058 0.000 1.882 2074 N CA -0.130 52.930 53.050 0.016 0.000 0.851 2074 N CB 0.506 38.998 38.487 0.007 0.000 1.234 2074 N HN 0.217 nan 8.380 nan 0.000 0.491 2075 L N 0.613 121.879 121.223 0.071 0.000 2.131 2075 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 2075 L C 1.983 178.978 176.870 0.208 0.000 1.092 2075 L CA 1.172 56.086 54.840 0.123 0.000 0.759 2075 L CB -1.320 40.785 42.059 0.077 0.000 0.903 2075 L HN 0.678 nan 8.230 nan 0.000 0.435 2076 c N -2.096 116.658 118.600 0.257 0.000 2.435 2076 c HA 0.384 4.954 4.570 -0.000 0.000 0.326 2076 c C 0.887 175.038 174.090 0.101 0.000 1.328 2076 c CA -1.154 55.284 56.329 0.182 0.000 1.741 2076 c CB -2.297 40.320 42.510 0.180 0.000 1.998 2076 c HN 0.612 nan 8.230 nan 0.000 0.585 2077 N N 0.869 119.620 118.700 0.084 0.000 2.686 2077 N HA -0.188 4.552 4.740 -0.000 0.000 0.261 2077 N C -0.686 174.843 175.510 0.032 0.000 1.001 2077 N CA 0.859 53.938 53.050 0.047 0.000 0.764 2077 N CB -0.816 37.693 38.487 0.037 0.000 0.898 2077 N HN 0.855 nan 8.380 nan 0.000 0.544 2078 I N -0.494 120.095 120.570 0.030 0.000 2.841 2078 I HA 0.351 4.521 4.170 -0.000 0.000 0.298 2078 I C -2.455 173.652 176.117 -0.018 0.000 1.304 2078 I CA -2.248 59.056 61.300 0.007 0.000 1.019 2078 I CB 2.559 40.567 38.000 0.013 0.000 1.282 2078 I HN -0.190 nan 8.210 nan 0.000 0.432 2079 P HA 0.130 nan 4.420 nan 0.000 0.276 2079 P C 0.577 177.791 177.300 -0.144 0.000 1.235 2079 P CA -0.107 62.944 63.100 -0.081 0.000 0.772 2079 P CB 0.821 32.481 31.700 -0.066 0.000 0.871 2080 c N 2.145 120.588 118.600 -0.260 0.000 2.410 2080 c HA -0.139 4.431 4.570 -0.000 0.000 0.281 2080 c C 2.926 176.719 174.090 -0.496 0.000 1.318 2080 c CA 1.868 57.888 56.329 -0.515 0.000 1.776 2080 c CB -1.829 39.992 42.510 -1.148 0.000 1.942 2080 c HN 0.714 nan 8.230 nan 0.000 0.508 2081 S N 1.724 117.235 115.700 -0.316 0.000 2.399 2081 S HA -0.099 4.370 4.470 -0.000 0.000 0.231 2081 S C 1.931 176.487 174.600 -0.074 0.000 1.022 2081 S CA 1.315 59.425 58.200 -0.150 0.000 0.983 2081 S CB -0.489 62.663 63.200 -0.079 0.000 0.803 2081 S HN 0.634 nan 8.310 nan 0.000 0.480 2082 A N 1.632 124.408 122.820 -0.074 0.000 2.131 2082 A HA 0.182 4.501 4.320 -0.000 0.000 0.220 2082 A C 2.092 179.667 177.584 -0.014 0.000 1.158 2082 A CA 1.071 53.088 52.037 -0.034 0.000 0.665 2082 A CB -0.769 18.212 19.000 -0.031 0.000 0.795 2082 A HN 0.615 nan 8.150 nan 0.000 0.460 2083 L N -0.858 120.355 121.223 -0.016 0.000 2.599 2083 L HA 0.090 4.429 4.340 -0.000 0.000 0.230 2083 L C 1.397 178.316 176.870 0.082 0.000 1.141 2083 L CA 0.204 55.066 54.840 0.037 0.000 0.877 2083 L CB -0.157 41.947 42.059 0.075 0.000 1.009 2083 L HN 0.388 nan 8.230 nan 0.000 0.447 2084 L N -1.899 119.367 121.223 0.072 0.000 2.664 2084 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 2084 L C 1.316 178.236 176.870 0.083 0.000 1.113 2084 L CA -0.064 54.836 54.840 0.101 0.000 0.896 2084 L CB 0.460 42.586 42.059 0.112 0.000 1.163 2084 L HN 0.059 nan 8.230 nan 0.000 0.497 2085 S N 0.151 115.888 115.700 0.062 0.000 2.576 2085 S HA -0.034 4.436 4.470 -0.000 0.000 0.272 2085 S C 1.574 176.229 174.600 0.092 0.000 1.352 2085 S CA 0.318 58.553 58.200 0.059 0.000 1.021 2085 S CB 1.057 64.280 63.200 0.038 0.000 0.887 2085 S HN 0.418 nan 8.310 nan 0.000 0.542 2086 S N 1.601 117.347 115.700 0.076 0.000 2.423 2086 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 2086 S C 0.447 175.143 174.600 0.161 0.000 1.014 2086 S CA 0.663 58.914 58.200 0.085 0.000 0.965 2086 S CB -0.337 62.865 63.200 0.004 0.000 0.785 2086 S HN 0.783 nan 8.310 nan 0.000 0.495 2087 D N 1.953 122.422 120.400 0.115 0.000 2.339 2087 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 2087 D C 0.967 177.305 176.300 0.062 0.000 1.183 2087 D CA -0.714 53.356 54.000 0.117 0.000 0.859 2087 D CB 0.521 41.366 40.800 0.074 0.000 1.067 2087 D HN 0.456 nan 8.370 nan 0.000 0.484 2088 I N 0.893 121.487 120.570 0.039 0.000 3.550 2088 I HA -0.011 4.159 4.170 -0.000 0.000 0.295 2088 I C 1.117 177.058 176.117 -0.294 0.000 1.291 2088 I CA -0.053 61.180 61.300 -0.111 0.000 1.298 2088 I CB -0.271 37.607 38.000 -0.203 0.000 1.026 2088 I HN 0.105 nan 8.210 nan 0.000 0.491 2089 T N 1.756 116.120 114.554 -0.316 0.000 2.684 2089 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 2089 T C 2.133 176.667 174.700 -0.277 0.000 1.036 2089 T CA 2.003 63.836 62.100 -0.446 0.000 1.148 2089 T CB -0.232 68.539 68.868 -0.162 0.000 0.863 2089 T HN 0.658 nan 8.240 nan 0.000 0.436 2090 A N 1.076 123.805 122.820 -0.152 0.000 1.898 2090 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 2090 A C 2.627 180.143 177.584 -0.114 0.000 1.181 2090 A CA 1.823 53.798 52.037 -0.102 0.000 0.620 2090 A CB -0.835 18.135 19.000 -0.051 0.000 0.819 2090 A HN 0.426 nan 8.150 nan 0.000 0.442 2091 S N -0.327 115.302 115.700 -0.117 0.000 2.353 2091 S HA -0.161 4.308 4.470 -0.000 0.000 0.222 2091 S C 1.948 176.449 174.600 -0.166 0.000 1.035 2091 S CA 1.552 59.696 58.200 -0.092 0.000 1.025 2091 S CB -0.601 62.558 63.200 -0.069 0.000 0.902 2091 S HN 0.344 nan 8.310 nan 0.000 0.440 2092 V N 2.972 122.715 119.914 -0.285 0.000 2.252 2092 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 2092 V C 2.218 178.095 176.094 -0.362 0.000 1.056 2092 V CA 1.787 63.851 62.300 -0.393 0.000 1.022 2092 V CB -0.868 30.657 31.823 -0.496 0.000 0.641 2092 V HN 0.520 nan 8.190 nan 0.000 0.445 2093 N N -0.881 117.648 118.700 -0.285 0.000 2.061 2093 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 2093 N C 1.899 177.302 175.510 -0.178 0.000 1.030 2093 N CA 2.037 54.956 53.050 -0.218 0.000 0.856 2093 N CB -0.278 38.126 38.487 -0.138 0.000 1.023 2093 N HN 0.544 nan 8.380 nan 0.000 0.424 2094 c N 0.852 119.371 118.600 -0.134 0.000 2.457 2094 c HA 0.119 4.689 4.570 -0.000 0.000 0.278 2094 c C 2.920 176.902 174.090 -0.181 0.000 1.309 2094 c CA 0.641 56.903 56.329 -0.111 0.000 1.735 2094 c CB -1.185 41.298 42.510 -0.044 0.000 1.992 2094 c HN 0.464 nan 8.230 nan 0.000 0.493 2095 A N 0.531 123.281 122.820 -0.117 0.000 1.948 2095 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 2095 A C 2.168 179.746 177.584 -0.009 0.000 1.177 2095 A CA 1.964 54.037 52.037 0.060 0.000 0.636 2095 A CB -0.563 18.391 19.000 -0.077 0.000 0.815 2095 A HN 0.763 nan 8.150 nan 0.000 0.449 2096 K N -0.914 119.328 120.400 -0.263 0.000 2.211 2096 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 2096 K C 2.003 178.597 176.600 -0.010 0.000 1.050 2096 K CA 1.487 57.592 56.287 -0.303 0.000 0.945 2096 K CB -0.071 32.054 32.500 -0.626 0.000 0.732 2096 K HN 0.255 nan 8.250 nan 0.000 0.451 2097 K N 0.947 121.294 120.400 -0.088 0.000 2.098 2097 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 2097 K C 1.805 178.278 176.600 -0.211 0.000 1.051 2097 K CA 0.651 56.906 56.287 -0.052 0.000 0.957 2097 K CB -0.002 32.503 32.500 0.008 0.000 0.738 2097 K HN -0.004 nan 8.250 nan 0.000 0.447 2098 I N -0.201 120.006 120.570 -0.605 0.000 2.099 2098 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 2098 I C 2.053 178.001 176.117 -0.282 0.000 1.066 2098 I CA 1.108 61.864 61.300 -0.907 0.000 1.324 2098 I CB -0.390 36.865 38.000 -1.241 0.000 1.037 2098 I HN -0.055 nan 8.210 nan 0.000 0.401 2099 V N 0.074 120.008 119.914 0.032 0.000 2.828 2099 V HA -0.232 3.888 4.120 -0.000 0.000 0.260 2099 V C 2.010 178.207 176.094 0.171 0.000 1.101 2099 V CA 2.239 64.667 62.300 0.214 0.000 1.123 2099 V CB -0.258 31.878 31.823 0.522 0.000 0.704 2099 V HN 0.419 nan 8.190 nan 0.000 0.493 2100 S N -0.940 114.845 115.700 0.142 0.000 2.556 2100 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 2100 S C 1.346 175.994 174.600 0.080 0.000 0.970 2100 S CA 0.469 58.744 58.200 0.126 0.000 0.912 2100 S CB 0.082 63.370 63.200 0.148 0.000 0.790 2100 S HN 0.685 nan 8.310 nan 0.000 0.504 2101 D N 1.472 121.908 120.400 0.060 0.000 2.218 2101 D HA 0.023 4.663 4.640 -0.000 0.000 0.204 2101 D C 1.580 177.900 176.300 0.032 0.000 0.976 2101 D CA 1.587 55.627 54.000 0.067 0.000 0.853 2101 D CB -0.045 40.824 40.800 0.115 0.000 0.939 2101 D HN 0.495 nan 8.370 nan 0.000 0.481 2102 G N -1.143 107.678 108.800 0.035 0.000 3.302 2102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 2102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 2102 G C 0.813 175.739 174.900 0.043 0.000 1.008 2102 G CA -0.061 45.058 45.100 0.032 0.000 0.852 2102 G HN 0.188 nan 8.290 nan 0.000 0.485 2103 N N 1.885 120.607 118.700 0.037 0.000 2.268 2103 N HA 0.327 5.067 4.740 -0.000 0.000 0.204 2103 N C 1.567 177.121 175.510 0.073 0.000 1.124 2103 N CA 1.192 54.276 53.050 0.057 0.000 0.838 2103 N CB 1.190 39.704 38.487 0.044 0.000 0.994 2103 N HN 1.051 nan 8.380 nan 0.000 0.489 2104 G N 2.074 110.915 108.800 0.069 0.000 2.574 2104 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.286 2104 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.286 2104 G C 0.664 175.449 174.900 -0.191 0.000 1.212 2104 G CA 0.283 45.421 45.100 0.064 0.000 0.979 2104 G HN 0.263 nan 8.290 nan 0.000 0.557 2105 M N 1.749 120.939 119.600 -0.684 0.000 2.561 2105 M HA 0.070 4.550 4.480 -0.000 0.000 0.238 2105 M C 2.001 178.113 176.300 -0.313 0.000 1.131 2105 M CA 0.273 54.993 55.300 -0.966 0.000 1.046 2105 M CB -0.294 30.721 32.600 -2.642 0.000 1.532 2105 M HN 0.480 nan 8.290 nan 0.000 0.497 2106 N N 1.273 120.002 118.700 0.048 0.000 2.348 2106 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 2106 N C 1.691 177.301 175.510 0.167 0.000 1.019 2106 N CA 1.279 54.519 53.050 0.317 0.000 0.880 2106 N CB -0.127 38.520 38.487 0.266 0.000 0.965 2106 N HN 0.370 nan 8.380 nan 0.000 0.437 2107 A N 0.910 123.729 122.820 -0.002 0.000 1.997 2107 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 2107 A C 0.816 178.271 177.584 -0.215 0.000 1.172 2107 A CA 0.822 52.740 52.037 -0.199 0.000 0.645 2107 A CB -0.464 18.219 19.000 -0.528 0.000 0.813 2107 A HN 0.364 nan 8.150 nan 0.000 0.454 2108 W N 0.296 121.591 121.300 -0.008 0.000 2.318 2108 W HA 0.355 5.015 4.660 0.000 0.000 0.362 2108 W C 1.183 177.785 176.519 0.139 0.000 0.978 2108 W CA -0.516 56.855 57.345 0.043 0.000 1.509 2108 W CB 0.503 29.954 29.460 -0.016 0.000 1.437 2108 W HN 0.133 nan 8.180 nan 0.000 0.361 2109 V N 4.300 124.362 119.914 0.247 0.000 2.370 2109 V HA -0.342 3.778 4.120 -0.000 0.000 0.252 2109 V C 2.004 178.205 176.094 0.179 0.000 1.068 2109 V CA 3.039 65.451 62.300 0.186 0.000 1.061 2109 V CB -0.238 31.651 31.823 0.110 0.000 0.656 2109 V HN 0.511 nan 8.190 nan 0.000 0.455 2110 A N -1.715 121.225 122.820 0.200 0.000 2.119 2110 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 2110 A C 1.816 179.512 177.584 0.186 0.000 1.152 2110 A CA 1.160 53.285 52.037 0.147 0.000 0.708 2110 A CB -0.830 18.257 19.000 0.146 0.000 0.805 2110 A HN 0.927 nan 8.150 nan 0.000 0.460 2111 W N 1.832 123.174 121.300 0.070 0.000 2.443 2111 W HA -0.180 4.479 4.660 -0.000 0.000 0.296 2111 W C 2.247 178.780 176.519 0.022 0.000 1.202 2111 W CA 1.669 59.015 57.345 0.002 0.000 1.312 2111 W CB -0.061 29.340 29.460 -0.098 0.000 1.120 2111 W HN 0.365 nan 8.180 nan 0.000 0.536 2112 R N 0.013 120.506 120.500 -0.012 0.000 2.115 2112 R HA 0.008 4.347 4.340 -0.000 0.000 0.226 2112 R C 1.606 177.766 176.300 -0.235 0.000 1.100 2112 R CA 1.709 57.615 56.100 -0.324 0.000 0.980 2112 R CB -1.054 29.266 30.300 0.034 0.000 0.875 2112 R HN 0.064 nan 8.270 nan 0.000 0.445 2113 N N 0.609 119.250 118.700 -0.098 0.000 2.416 2113 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 2113 N C 0.887 176.323 175.510 -0.124 0.000 1.036 2113 N CA 0.908 53.902 53.050 -0.093 0.000 0.901 2113 N CB 0.231 38.687 38.487 -0.051 0.000 0.976 2113 N HN 0.369 nan 8.380 nan 0.000 0.444 2114 R N -1.768 118.660 120.500 -0.121 0.000 2.531 2114 R HA 0.345 4.685 4.340 -0.000 0.000 0.316 2114 R C 0.503 176.821 176.300 0.031 0.000 0.955 2114 R CA -0.034 56.010 56.100 -0.092 0.000 1.120 2114 R CB 0.546 30.704 30.300 -0.237 0.000 1.361 2114 R HN 0.121 nan 8.270 nan 0.000 0.534 2115 c N 0.036 118.534 118.600 -0.171 0.000 2.854 2115 c HA 0.170 4.740 4.570 -0.000 0.000 0.524 2115 c C 0.874 174.725 174.090 -0.399 0.000 1.332 2115 c CA -0.411 55.805 56.329 -0.187 0.000 2.553 2115 c CB 0.226 42.613 42.510 -0.205 0.000 3.360 2115 c HN 0.270 nan 8.230 nan 0.000 0.541 2116 K N 1.360 121.218 120.400 -0.903 0.000 2.530 2116 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 2116 K C 1.128 177.532 176.600 -0.327 0.000 1.004 2116 K CA 1.408 57.189 56.287 -0.844 0.000 1.071 2116 K CB -0.161 31.689 32.500 -1.084 0.000 0.876 2116 K HN 0.690 nan 8.250 nan 0.000 0.487 2117 G N 2.520 111.222 108.800 -0.163 0.000 2.166 2117 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 2117 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 2117 G C 0.158 175.036 174.900 -0.036 0.000 0.986 2117 G CA 0.867 45.924 45.100 -0.071 0.000 0.683 2117 G HN 0.891 nan 8.290 nan 0.000 0.527 2118 T N -3.002 111.542 114.554 -0.017 0.000 2.922 2118 T HA 0.558 4.907 4.350 -0.000 0.000 0.281 2118 T C -0.057 174.686 174.700 0.071 0.000 1.005 2118 T CA 0.134 62.257 62.100 0.038 0.000 0.982 2118 T CB 1.997 70.919 68.868 0.090 0.000 1.158 2118 T HN 0.096 nan 8.240 nan 0.000 0.566 2119 D N 1.119 121.562 120.400 0.071 0.000 2.551 2119 D HA 0.139 4.779 4.640 -0.000 0.000 0.223 2119 D C 1.602 177.975 176.300 0.122 0.000 1.144 2119 D CA -0.545 53.494 54.000 0.065 0.000 1.025 2119 D CB -0.412 40.398 40.800 0.017 0.000 1.085 2119 D HN 0.502 nan 8.370 nan 0.000 0.506 2120 V N 1.358 121.392 119.914 0.200 0.000 2.867 2120 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 2120 V C 0.833 177.122 176.094 0.325 0.000 1.099 2120 V CA 0.845 63.367 62.300 0.371 0.000 1.122 2120 V CB -1.452 30.556 31.823 0.308 0.000 0.708 2120 V HN 0.504 nan 8.190 nan 0.000 0.490 2121 Q N 1.012 120.913 119.800 0.168 0.000 2.348 2121 Q HA 0.666 5.005 4.340 -0.000 0.000 0.251 2121 Q C 0.369 176.385 176.000 0.026 0.000 1.113 2121 Q CA 0.446 56.313 55.803 0.108 0.000 0.902 2121 Q CB 0.762 29.544 28.738 0.073 0.000 1.333 2121 Q HN 0.528 nan 8.270 nan 0.000 0.457 2122 A N 2.150 124.966 122.820 -0.008 0.000 2.317 2122 A HA -0.047 4.273 4.320 -0.000 0.000 0.198 2122 A C 0.616 178.087 177.584 -0.188 0.000 2.567 2122 A CA -0.403 51.542 52.037 -0.153 0.000 1.525 2122 A CB -1.202 17.619 19.000 -0.299 0.000 1.020 2122 A HN 0.721 nan 8.150 nan 0.000 0.433 2123 W N 1.440 122.757 121.300 0.029 0.000 2.425 2123 W HA 0.078 4.738 4.660 0.000 0.000 0.277 2123 W C 1.856 178.388 176.519 0.021 0.000 1.231 2123 W CA 1.582 58.945 57.345 0.030 0.000 1.248 2123 W CB 0.059 29.538 29.460 0.030 0.000 1.117 2123 W HN 0.544 nan 8.180 nan 0.000 0.568 2124 I N -1.685 119.012 120.570 0.211 0.000 3.976 2124 I HA 0.300 4.470 4.170 -0.000 0.000 0.337 2124 I C 1.063 177.217 176.117 0.063 0.000 1.359 2124 I CA -0.526 60.846 61.300 0.120 0.000 1.098 2124 I CB -0.396 37.670 38.000 0.110 0.000 1.027 2124 I HN -0.275 nan 8.210 nan 0.000 0.394 2125 R N 2.264 122.786 120.500 0.038 0.000 2.538 2125 R HA 0.143 4.483 4.340 -0.000 0.000 0.282 2125 R C 1.286 177.591 176.300 0.008 0.000 1.009 2125 R CA 1.614 57.718 56.100 0.006 0.000 1.063 2125 R CB 0.230 30.512 30.300 -0.030 0.000 0.945 2125 R HN 0.624 nan 8.270 nan 0.000 0.414 2126 G N 2.861 111.665 108.800 0.006 0.000 2.234 2126 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 2126 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 2126 G C 0.201 175.107 174.900 0.009 0.000 0.987 2126 G CA 0.241 45.344 45.100 0.005 0.000 0.625 2126 G HN 0.713 nan 8.290 nan 0.000 0.532 2127 c N 1.573 120.182 118.600 0.015 0.000 2.648 2127 c HA 0.484 5.054 4.570 -0.000 0.000 0.419 2127 c C 1.321 175.417 174.090 0.010 0.000 1.352 2127 c CA -0.493 55.844 56.329 0.013 0.000 1.816 2127 c CB 0.260 42.780 42.510 0.017 0.000 2.598 2127 c HN 0.547 nan 8.230 nan 0.000 0.598 2128 R N 3.279 123.783 120.500 0.006 0.000 2.272 2128 R HA 0.475 4.815 4.340 -0.000 0.000 0.334 2128 R C -0.725 175.577 176.300 0.003 0.000 1.117 2128 R CA -0.088 56.014 56.100 0.004 0.000 0.966 2128 R CB -0.065 30.236 30.300 0.002 0.000 1.049 2128 R HN 0.749 nan 8.270 nan 0.000 0.477 2129 L N 0.000 121.226 121.223 0.005 0.000 2.949 2129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2129 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2129 L CB 0.000 42.064 42.059 0.009 0.000 0.961 2129 L HN 0.000 nan 8.230 nan 0.000 0.502