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 3gpr_1_B DATA FIRST_RESID 2002 DATA SEQUENCE FRcPTTWSAS KLYcYKPFKE KKTWIEAERF cAKQAENGHL VSIGSAAEAD DATA SEQUENCE FLDLVIVVNF DKQRYRAWTG LTERNLKWTN GASVSYENLY EPYIRKcFVV DATA SEQUENCE QPWEGKSKWY KADcEEKNAF LcKFPKP 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 2002 F HA 0.000 nan 4.527 nan 0.000 0.279 2002 F C 0.000 175.774 175.800 -0.043 0.000 0.967 2002 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 2002 F CB 0.000 38.961 39.000 -0.066 0.000 1.145 2003 R N 4.852 125.268 120.500 -0.140 0.000 2.732 2003 R HA 0.792 5.133 4.340 0.002 0.000 0.278 2003 R C -0.935 175.372 176.300 0.012 0.000 0.976 2003 R CA -0.461 55.638 56.100 -0.002 0.000 0.963 2003 R CB 1.417 31.686 30.300 -0.052 0.000 1.150 2003 R HN 0.801 nan 8.270 nan 0.000 0.478 2004 c N 3.692 122.375 118.600 0.138 0.000 2.604 2004 c HA 0.358 4.929 4.570 0.002 0.000 0.396 2004 c C -1.526 172.623 174.090 0.099 0.000 1.282 2004 c CA -1.002 55.437 56.329 0.183 0.000 2.292 2004 c CB 0.249 42.926 42.510 0.279 0.000 2.633 2004 c HN 0.681 nan 8.230 nan 0.000 0.620 2005 P HA 0.108 nan 4.420 nan 0.000 0.275 2005 P C -0.182 177.202 177.300 0.140 0.000 1.270 2005 P CA 0.087 63.171 63.100 -0.026 0.000 0.791 2005 P CB 0.084 31.647 31.700 -0.228 0.000 1.089 2006 T N -0.107 114.528 114.554 0.136 0.000 2.856 2006 T HA -0.040 4.312 4.350 0.002 0.000 0.329 2006 T C 1.030 175.932 174.700 0.337 0.000 1.094 2006 T CA 1.335 63.546 62.100 0.185 0.000 1.112 2006 T CB -0.785 68.160 68.868 0.128 0.000 1.009 2006 T HN 0.794 nan 8.240 nan 0.000 0.550 2007 T N 0.440 115.127 114.554 0.223 0.000 3.866 2007 T HA -0.193 4.159 4.350 0.002 0.000 0.344 2007 T C -0.572 174.216 174.700 0.146 0.000 0.760 2007 T CA 1.094 63.286 62.100 0.153 0.000 1.852 2007 T CB -1.447 67.478 68.868 0.095 0.000 1.891 2007 T HN 0.539 nan 8.240 nan 0.000 0.783 2008 W N 1.565 122.899 121.300 0.057 0.000 2.475 2008 W HA 0.670 5.331 4.660 0.002 0.000 0.320 2008 W C 0.428 177.018 176.519 0.119 0.000 1.022 2008 W CA -0.666 56.735 57.345 0.093 0.000 1.240 2008 W CB 1.379 30.933 29.460 0.157 0.000 1.328 2008 W HN 0.053 nan 8.180 nan 0.000 0.439 2009 S N 1.771 117.623 115.700 0.252 0.000 2.587 2009 S HA 0.676 5.148 4.470 0.002 0.000 0.260 2009 S C -0.012 174.836 174.600 0.413 0.000 1.353 2009 S CA -0.067 58.287 58.200 0.256 0.000 0.995 2009 S CB 0.700 63.972 63.200 0.121 0.000 0.912 2009 S HN 0.551 nan 8.310 nan 0.000 0.568 2010 A N 0.407 123.494 122.820 0.445 0.000 2.540 2010 A HA 0.616 4.937 4.320 0.002 0.000 0.297 2010 A C 0.443 178.251 177.584 0.373 0.000 1.056 2010 A CA -0.192 52.089 52.037 0.406 0.000 0.700 2010 A CB 1.074 20.224 19.000 0.250 0.000 1.280 2010 A HN 0.738 nan 8.150 nan 0.000 0.398 2011 S N 1.474 117.258 115.700 0.141 0.000 2.694 2011 S HA 0.330 4.802 4.470 0.002 0.000 0.225 2011 S C 1.071 175.589 174.600 -0.137 0.000 1.012 2011 S CA 0.947 58.945 58.200 -0.337 0.000 0.896 2011 S CB 0.110 62.900 63.200 -0.684 0.000 0.838 2011 S HN 0.980 nan 8.310 nan 0.000 0.604 2012 K N -0.967 119.413 120.400 -0.033 0.000 2.195 2012 K HA 0.340 4.661 4.320 0.002 0.000 0.153 2012 K C 0.250 176.850 176.600 0.000 0.000 1.989 2012 K CA 0.356 56.635 56.287 -0.015 0.000 1.067 2012 K CB 0.161 32.637 32.500 -0.040 0.000 1.964 2012 K HN 0.381 nan 8.250 nan 0.000 0.482 2013 L N 0.137 121.385 121.223 0.042 0.000 3.316 2013 L HA 0.377 4.719 4.340 0.002 0.000 0.300 2013 L C -0.535 176.163 176.870 -0.287 0.000 1.128 2013 L CA -0.372 54.420 54.840 -0.080 0.000 1.111 2013 L CB 0.748 42.820 42.059 0.022 0.000 1.687 2013 L HN -0.070 nan 8.230 nan 0.000 0.594 2014 Y N -0.534 119.708 120.300 -0.096 0.000 2.630 2014 Y HA 0.572 5.124 4.550 0.002 0.000 0.337 2014 Y C -0.086 175.766 175.900 -0.079 0.000 1.051 2014 Y CA -1.488 56.500 58.100 -0.186 0.000 1.121 2014 Y CB 1.532 39.901 38.460 -0.152 0.000 1.299 2014 Y HN -0.195 nan 8.280 nan 0.000 0.498 2015 c N 0.867 119.419 118.600 -0.081 0.000 2.561 2015 c HA 0.747 5.319 4.570 0.002 0.000 0.319 2015 c C -1.300 172.909 174.090 0.198 0.000 1.198 2015 c CA -1.250 55.220 56.329 0.235 0.000 1.665 2015 c CB 0.388 43.063 42.510 0.276 0.000 2.258 2015 c HN 0.634 nan 8.230 nan 0.000 0.493 2016 Y N 0.563 121.069 120.300 0.342 0.000 2.512 2016 Y HA 0.740 5.292 4.550 0.002 0.000 0.348 2016 Y C -0.057 175.676 175.900 -0.280 0.000 0.990 2016 Y CA -0.925 57.225 58.100 0.084 0.000 1.033 2016 Y CB 1.531 40.022 38.460 0.052 0.000 1.259 2016 Y HN 0.637 nan 8.280 nan 0.000 0.461 2017 K N 3.663 123.789 120.400 -0.455 0.000 2.584 2017 K HA 0.313 4.634 4.320 0.002 0.000 0.260 2017 K C -3.487 172.496 176.600 -1.029 0.000 0.949 2017 K CA -1.438 54.306 56.287 -0.906 0.000 0.888 2017 K CB 2.225 33.656 32.500 -1.782 0.000 1.330 2017 K HN 0.342 nan 8.250 nan 0.000 0.432 2018 P HA 0.430 nan 4.420 nan 0.000 0.279 2018 P C -1.052 175.564 177.300 -1.141 0.000 1.276 2018 P CA -0.447 62.260 63.100 -0.655 0.000 0.801 2018 P CB 0.590 32.263 31.700 -0.045 0.000 1.127 2019 F N -0.558 119.178 119.950 -0.358 0.000 2.653 2019 F HA 0.290 4.818 4.527 0.002 0.000 0.327 2019 F C 1.218 176.952 175.800 -0.110 0.000 1.195 2019 F CA -0.682 57.109 58.000 -0.348 0.000 0.993 2019 F CB 1.658 40.253 39.000 -0.675 0.000 1.259 2019 F HN 0.054 nan 8.300 nan 0.000 0.478 2020 K N 1.317 121.757 120.400 0.066 0.000 2.097 2020 K HA -0.094 4.227 4.320 0.002 0.000 0.205 2020 K C 0.269 176.996 176.600 0.212 0.000 1.050 2020 K CA 0.639 56.971 56.287 0.076 0.000 0.938 2020 K CB -0.113 32.368 32.500 -0.032 0.000 0.718 2020 K HN 0.834 nan 8.250 nan 0.000 0.442 2021 E N 2.824 123.168 120.200 0.240 0.000 2.757 2021 E HA -0.087 4.264 4.350 0.002 0.000 0.238 2021 E C -0.928 175.854 176.600 0.302 0.000 1.057 2021 E CA 0.349 56.894 56.400 0.241 0.000 0.952 2021 E CB -0.318 29.523 29.700 0.236 0.000 0.934 2021 E HN -0.029 nan 8.360 nan 0.000 0.518 2022 K N 3.950 124.482 120.400 0.221 0.000 2.453 2022 K HA 0.061 4.383 4.320 0.002 0.000 0.280 2022 K C -0.245 176.419 176.600 0.108 0.000 1.045 2022 K CA 0.542 56.953 56.287 0.207 0.000 1.059 2022 K CB 0.399 32.999 32.500 0.166 0.000 0.901 2022 K HN 0.461 nan 8.250 nan 0.000 0.475 2023 K N 1.393 121.819 120.400 0.043 0.000 2.523 2023 K HA 0.139 4.460 4.320 0.002 0.000 0.257 2023 K C -0.498 175.917 176.600 -0.309 0.000 0.932 2023 K CA -0.776 55.420 56.287 -0.152 0.000 0.812 2023 K CB 1.972 34.308 32.500 -0.273 0.000 1.326 2023 K HN 0.663 nan 8.250 nan 0.000 0.433 2024 T N -1.682 112.685 114.554 -0.311 0.000 2.855 2024 T HA -0.048 4.303 4.350 0.002 0.000 0.322 2024 T C 0.957 175.342 174.700 -0.525 0.000 1.088 2024 T CA -0.215 61.641 62.100 -0.407 0.000 1.104 2024 T CB 0.518 69.242 68.868 -0.241 0.000 0.996 2024 T HN 0.787 nan 8.240 nan 0.000 0.549 2025 W N 2.560 123.350 121.300 -0.850 0.000 2.363 2025 W HA -0.069 4.592 4.660 0.002 0.000 0.296 2025 W C 1.920 178.246 176.519 -0.321 0.000 1.212 2025 W CA 0.820 57.796 57.345 -0.614 0.000 1.260 2025 W CB -0.287 28.890 29.460 -0.473 0.000 1.131 2025 W HN 0.661 nan 8.180 nan 0.000 0.530 2026 I N 1.768 122.219 120.570 -0.199 0.000 2.208 2026 I HA -0.283 3.889 4.170 0.002 0.000 0.245 2026 I C 2.068 177.959 176.117 -0.375 0.000 1.097 2026 I CA 2.703 63.839 61.300 -0.274 0.000 1.363 2026 I CB -0.969 36.980 38.000 -0.084 0.000 1.051 2026 I HN 0.377 nan 8.210 nan 0.000 0.413 2027 E N 0.641 120.631 120.200 -0.350 0.000 2.230 2027 E HA -0.020 4.332 4.350 0.002 0.000 0.192 2027 E C 2.056 178.400 176.600 -0.427 0.000 0.987 2027 E CA 0.863 57.058 56.400 -0.342 0.000 0.841 2027 E CB -0.353 29.164 29.700 -0.305 0.000 0.783 2027 E HN 0.412 nan 8.360 nan 0.000 0.481 2028 A N 1.625 124.085 122.820 -0.599 0.000 2.014 2028 A HA -0.156 4.165 4.320 0.002 0.000 0.218 2028 A C 2.098 179.391 177.584 -0.485 0.000 1.163 2028 A CA 1.404 52.929 52.037 -0.853 0.000 0.652 2028 A CB -0.347 17.953 19.000 -1.167 0.000 0.808 2028 A HN 0.269 nan 8.150 nan 0.000 0.449 2029 E N 0.195 120.037 120.200 -0.596 0.000 2.274 2029 E HA -0.111 4.241 4.350 0.002 0.000 0.194 2029 E C 1.707 178.131 176.600 -0.294 0.000 0.996 2029 E CA 0.967 57.029 56.400 -0.562 0.000 0.840 2029 E CB -0.025 29.017 29.700 -1.097 0.000 0.772 2029 E HN 0.406 nan 8.360 nan 0.000 0.491 2030 R N -0.624 119.736 120.500 -0.234 0.000 2.334 2030 R HA 0.142 4.483 4.340 0.002 0.000 0.212 2030 R C 1.945 178.274 176.300 0.048 0.000 0.897 2030 R CA 0.149 56.186 56.100 -0.105 0.000 1.056 2030 R CB -0.815 29.403 30.300 -0.136 0.000 1.046 2030 R HN 0.305 nan 8.270 nan 0.000 0.513 2031 F N 0.744 120.608 119.950 -0.142 0.000 2.163 2031 F HA -0.215 4.314 4.527 0.002 0.000 0.297 2031 F C 1.640 177.463 175.800 0.039 0.000 1.094 2031 F CA 0.730 58.688 58.000 -0.070 0.000 1.290 2031 F CB 0.197 39.140 39.000 -0.096 0.000 1.017 2031 F HN -0.050 nan 8.300 nan 0.000 0.483 2032 c N 0.864 119.572 118.600 0.180 0.000 2.413 2032 c HA -0.169 4.402 4.570 0.002 0.000 0.277 2032 c C 3.052 177.187 174.090 0.074 0.000 1.265 2032 c CA 1.045 57.446 56.329 0.119 0.000 1.752 2032 c CB -1.780 40.866 42.510 0.227 0.000 1.998 2032 c HN 0.607 nan 8.230 nan 0.000 0.489 2033 A N 0.392 123.278 122.820 0.110 0.000 2.131 2033 A HA -0.195 4.126 4.320 0.002 0.000 0.220 2033 A C 2.084 179.687 177.584 0.030 0.000 1.158 2033 A CA 1.505 53.592 52.037 0.084 0.000 0.665 2033 A CB -0.382 18.674 19.000 0.094 0.000 0.795 2033 A HN 0.766 nan 8.150 nan 0.000 0.460 2034 K N -0.961 119.475 120.400 0.060 0.000 2.361 2034 K HA 0.014 4.335 4.320 0.002 0.000 0.196 2034 K C 1.899 178.481 176.600 -0.030 0.000 1.039 2034 K CA 0.430 56.749 56.287 0.054 0.000 1.001 2034 K CB 0.038 32.646 32.500 0.180 0.000 0.795 2034 K HN 0.391 nan 8.250 nan 0.000 0.495 2035 Q N 0.269 120.006 119.800 -0.104 0.000 2.046 2035 Q HA 0.004 4.345 4.340 0.002 0.000 0.200 2035 Q C 0.825 176.585 176.000 -0.400 0.000 0.975 2035 Q CA 1.146 56.810 55.803 -0.231 0.000 0.836 2035 Q CB 0.176 28.792 28.738 -0.202 0.000 0.896 2035 Q HN 0.263 nan 8.270 nan 0.000 0.428 2036 A N -0.233 122.319 122.820 -0.447 0.000 2.467 2036 A HA 0.326 4.648 4.320 0.002 0.000 0.301 2036 A C -1.345 176.080 177.584 -0.265 0.000 1.126 2036 A CA -0.684 51.078 52.037 -0.458 0.000 0.632 2036 A CB 0.556 18.988 19.000 -0.946 0.000 1.331 2036 A HN 0.076 nan 8.150 nan 0.000 0.482 2037 E N 0.864 120.974 120.200 -0.150 0.000 2.413 2037 E HA 0.140 4.491 4.350 0.002 0.000 0.263 2037 E C -0.285 176.277 176.600 -0.063 0.000 1.015 2037 E CA 0.404 56.761 56.400 -0.073 0.000 0.916 2037 E CB 0.035 29.709 29.700 -0.043 0.000 0.947 2037 E HN 0.522 nan 8.360 nan 0.000 0.440 2038 N N 2.125 120.767 118.700 -0.096 0.000 2.721 2038 N HA -0.158 4.583 4.740 0.002 0.000 0.249 2038 N C -0.464 174.921 175.510 -0.208 0.000 1.072 2038 N CA 1.048 53.962 53.050 -0.227 0.000 0.710 2038 N CB -1.459 36.919 38.487 -0.182 0.000 0.993 2038 N HN 0.585 nan 8.380 nan 0.000 0.547 2039 G N 0.302 109.065 108.800 -0.062 0.000 2.621 2039 G HA2 0.265 4.226 3.960 0.002 0.000 0.306 2039 G HA3 0.265 4.226 3.960 0.002 0.000 0.306 2039 G C -0.106 174.963 174.900 0.281 0.000 0.893 2039 G CA -0.080 45.053 45.100 0.055 0.000 1.486 2039 G HN 0.506 nan 8.290 nan 0.000 0.477 2040 H N 1.049 120.195 119.070 0.127 0.000 2.670 2040 H HA 0.342 4.899 4.556 0.002 0.000 0.361 2040 H C 0.348 175.767 175.328 0.152 0.000 1.169 2040 H CA -1.271 54.843 56.048 0.110 0.000 1.198 2040 H CB 2.160 31.983 29.762 0.101 0.000 1.700 2040 H HN 0.198 nan 8.280 nan 0.000 0.542 2041 L N 1.297 122.680 121.223 0.266 0.000 2.489 2041 L HA -0.073 4.268 4.340 0.002 0.000 0.285 2041 L C 0.761 177.777 176.870 0.244 0.000 1.259 2041 L CA 0.031 55.034 54.840 0.272 0.000 0.828 2041 L CB 0.214 42.441 42.059 0.279 0.000 1.094 2041 L HN 0.331 nan 8.230 nan 0.000 0.524 2042 V N 1.656 121.709 119.914 0.232 0.000 2.928 2042 V HA -0.035 4.086 4.120 0.002 0.000 0.307 2042 V C 0.480 176.661 176.094 0.144 0.000 1.105 2042 V CA 0.736 63.151 62.300 0.191 0.000 1.223 2042 V CB 1.324 33.288 31.823 0.235 0.000 0.930 2042 V HN 0.743 nan 8.190 nan 0.000 0.499 2043 S N 7.050 122.817 115.700 0.112 0.000 2.461 2043 S HA 0.400 4.872 4.470 0.002 0.000 0.216 2043 S C -0.801 173.821 174.600 0.036 0.000 1.201 2043 S CA -0.852 57.371 58.200 0.039 0.000 1.171 2043 S CB 0.032 63.257 63.200 0.041 0.000 1.169 2043 S HN 0.632 nan 8.310 nan 0.000 0.456 2044 I N 4.155 124.754 120.570 0.049 0.000 2.741 2044 I HA 0.093 4.265 4.170 0.002 0.000 0.288 2044 I C 1.634 177.784 176.117 0.055 0.000 1.192 2044 I CA 0.770 62.138 61.300 0.113 0.000 1.426 2044 I CB 0.006 38.164 38.000 0.264 0.000 1.367 2044 I HN 0.774 nan 8.210 nan 0.000 0.563 2045 G N 5.284 114.104 108.800 0.033 0.000 2.471 2045 G HA2 0.099 4.060 3.960 0.002 0.000 0.211 2045 G HA3 0.099 4.060 3.960 0.002 0.000 0.211 2045 G C 0.636 175.552 174.900 0.028 0.000 1.194 2045 G CA 0.238 45.340 45.100 0.004 0.000 0.816 2045 G HN 0.581 nan 8.290 nan 0.000 0.545 2046 S N -1.673 114.047 115.700 0.033 0.000 2.998 2046 S HA 0.611 5.082 4.470 0.002 0.000 0.323 2046 S C 1.371 175.997 174.600 0.042 0.000 1.141 2046 S CA 0.065 58.285 58.200 0.033 0.000 0.873 2046 S CB 1.031 64.238 63.200 0.012 0.000 1.315 2046 S HN 0.399 nan 8.310 nan 0.000 0.637 2047 A N 0.542 123.376 122.820 0.023 0.000 1.929 2047 A HA 0.276 4.597 4.320 0.002 0.000 0.216 2047 A C 2.110 179.703 177.584 0.016 0.000 1.176 2047 A CA 1.692 53.738 52.037 0.014 0.000 0.628 2047 A CB -1.323 17.678 19.000 0.001 0.000 0.816 2047 A HN 0.819 nan 8.150 nan 0.000 0.444 2048 A N -0.080 122.746 122.820 0.010 0.000 1.858 2048 A HA -0.215 4.106 4.320 0.002 0.000 0.216 2048 A C 2.031 179.629 177.584 0.023 0.000 1.190 2048 A CA 1.834 53.876 52.037 0.007 0.000 0.617 2048 A CB -0.636 18.355 19.000 -0.015 0.000 0.827 2048 A HN 0.638 nan 8.150 nan 0.000 0.443 2049 E N -0.289 119.921 120.200 0.016 0.000 2.265 2049 E HA -0.072 4.279 4.350 0.002 0.000 0.196 2049 E C 1.983 178.634 176.600 0.086 0.000 0.996 2049 E CA 0.830 57.252 56.400 0.038 0.000 0.832 2049 E CB -0.201 29.514 29.700 0.024 0.000 0.756 2049 E HN 0.561 nan 8.360 nan 0.000 0.491 2050 A N 1.481 124.346 122.820 0.075 0.000 1.840 2050 A HA -0.167 4.154 4.320 0.002 0.000 0.214 2050 A C 1.844 179.445 177.584 0.029 0.000 1.198 2050 A CA 1.559 53.641 52.037 0.074 0.000 0.608 2050 A CB -0.447 18.588 19.000 0.057 0.000 0.839 2050 A HN 0.260 nan 8.150 nan 0.000 0.443 2051 D N -1.131 119.285 120.400 0.026 0.000 2.263 2051 D HA -0.126 4.515 4.640 0.002 0.000 0.208 2051 D C 1.503 177.816 176.300 0.021 0.000 0.971 2051 D CA 1.026 55.031 54.000 0.009 0.000 0.867 2051 D CB -0.233 40.577 40.800 0.017 0.000 0.929 2051 D HN 0.469 nan 8.370 nan 0.000 0.492 2052 F N 1.473 121.352 119.950 -0.119 0.000 2.128 2052 F HA -0.108 4.421 4.527 0.002 0.000 0.295 2052 F C 2.087 177.747 175.800 -0.235 0.000 1.100 2052 F CA 0.581 58.479 58.000 -0.169 0.000 1.260 2052 F CB -0.416 38.459 39.000 -0.208 0.000 1.009 2052 F HN -0.145 nan 8.300 nan 0.000 0.476 2053 L N 0.860 121.893 121.223 -0.316 0.000 2.042 2053 L HA -0.212 4.130 4.340 0.002 0.000 0.210 2053 L C 1.954 178.624 176.870 -0.333 0.000 1.076 2053 L CA 2.055 56.643 54.840 -0.420 0.000 0.749 2053 L CB -1.143 40.805 42.059 -0.185 0.000 0.893 2053 L HN 0.131 nan 8.230 nan 0.000 0.432 2054 D N -0.412 119.856 120.400 -0.221 0.000 2.221 2054 D HA -0.190 4.451 4.640 0.002 0.000 0.204 2054 D C 2.186 178.365 176.300 -0.203 0.000 0.982 2054 D CA 1.370 55.256 54.000 -0.191 0.000 0.857 2054 D CB -0.077 40.662 40.800 -0.102 0.000 0.934 2054 D HN 0.426 nan 8.370 nan 0.000 0.475 2055 L N 0.366 121.439 121.223 -0.250 0.000 2.465 2055 L HA -0.075 4.266 4.340 0.002 0.000 0.224 2055 L C 2.093 178.816 176.870 -0.246 0.000 1.145 2055 L CA 0.285 54.989 54.840 -0.227 0.000 0.834 2055 L CB 0.112 42.016 42.059 -0.258 0.000 0.944 2055 L HN -0.072 nan 8.230 nan 0.000 0.451 2056 V N -1.076 118.653 119.914 -0.308 0.000 3.379 2056 V HA 0.018 4.139 4.120 0.002 0.000 0.249 2056 V C 1.981 177.981 176.094 -0.157 0.000 1.184 2056 V CA 0.379 62.534 62.300 -0.243 0.000 1.106 2056 V CB 0.492 32.130 31.823 -0.309 0.000 0.826 2056 V HN 0.246 nan 8.190 nan 0.000 0.465 2057 I N 0.308 120.726 120.570 -0.254 0.000 2.756 2057 I HA -0.102 4.070 4.170 0.002 0.000 0.262 2057 I C 1.899 177.857 176.117 -0.264 0.000 1.225 2057 I CA 0.963 62.013 61.300 -0.416 0.000 1.472 2057 I CB -0.112 37.372 38.000 -0.859 0.000 1.094 2057 I HN 0.177 nan 8.210 nan 0.000 0.454 2058 V N -0.502 119.359 119.914 -0.090 0.000 3.307 2058 V HA -0.007 4.115 4.120 0.002 0.000 0.253 2058 V C 2.036 178.181 176.094 0.085 0.000 1.149 2058 V CA 0.564 62.899 62.300 0.058 0.000 1.112 2058 V CB 0.715 32.563 31.823 0.042 0.000 0.777 2058 V HN 0.187 nan 8.190 nan 0.000 0.464 2059 V N 0.599 120.535 119.914 0.036 0.000 2.878 2059 V HA 0.015 4.136 4.120 0.002 0.000 0.250 2059 V C 1.759 177.872 176.094 0.031 0.000 1.075 2059 V CA 1.403 63.715 62.300 0.020 0.000 1.096 2059 V CB -0.544 31.262 31.823 -0.028 0.000 0.724 2059 V HN 0.549 nan 8.190 nan 0.000 0.467 2060 N N -0.737 118.010 118.700 0.078 0.000 2.325 2060 N HA 0.160 4.902 4.740 0.002 0.000 0.182 2060 N C 1.045 176.493 175.510 -0.104 0.000 1.088 2060 N CA 0.561 53.597 53.050 -0.023 0.000 0.879 2060 N CB 0.168 38.604 38.487 -0.085 0.000 0.983 2060 N HN 0.419 nan 8.380 nan 0.000 0.471 2061 F N -0.252 119.689 119.950 -0.015 0.000 2.537 2061 F HA 0.265 4.793 4.527 0.002 0.000 0.275 2061 F C 0.838 176.675 175.800 0.063 0.000 0.947 2061 F CA -0.152 57.878 58.000 0.049 0.000 1.238 2061 F CB -0.317 38.759 39.000 0.126 0.000 1.071 2061 F HN -0.178 nan 8.300 nan 0.000 0.749 2062 D N 0.403 120.972 120.400 0.282 0.000 5.377 2062 D HA -0.297 4.344 4.640 0.002 0.000 0.315 2062 D C 0.906 177.300 176.300 0.158 0.000 2.498 2062 D CA 1.426 55.524 54.000 0.163 0.000 1.245 2062 D CB 0.036 40.892 40.800 0.094 0.000 1.150 2062 D HN 0.176 nan 8.370 nan 0.000 1.307 2063 K N -0.282 120.173 120.400 0.093 0.000 3.564 2063 K HA -0.371 3.951 4.320 0.002 0.000 0.278 2063 K C 0.144 176.771 176.600 0.046 0.000 1.048 2063 K CA 2.715 59.042 56.287 0.066 0.000 1.109 2063 K CB -1.232 31.315 32.500 0.079 0.000 1.405 2063 K HN 1.172 nan 8.250 nan 0.000 0.452 2064 Q N -0.301 119.540 119.800 0.068 0.000 2.444 2064 Q HA -0.167 4.174 4.340 0.002 0.000 0.343 2064 Q C -0.566 175.380 176.000 -0.090 0.000 1.458 2064 Q CA 1.943 57.740 55.803 -0.009 0.000 0.903 2064 Q CB -0.737 27.983 28.738 -0.031 0.000 1.127 2064 Q HN 0.477 nan 8.270 nan 0.000 0.344 2065 R N 1.604 122.040 120.500 -0.107 0.000 2.437 2065 R HA 0.183 4.525 4.340 0.002 0.000 0.201 2065 R C -1.432 174.846 176.300 -0.037 0.000 0.911 2065 R CA 0.236 56.266 56.100 -0.118 0.000 1.040 2065 R CB -0.519 29.772 30.300 -0.015 0.000 1.264 2065 R HN 0.411 nan 8.270 nan 0.000 0.696 2066 Y N -0.518 119.797 120.300 0.025 0.000 2.295 2066 Y HA 0.703 5.254 4.550 0.002 0.000 0.331 2066 Y C 0.114 176.010 175.900 -0.006 0.000 1.311 2066 Y CA -1.220 56.859 58.100 -0.035 0.000 1.430 2066 Y CB 0.694 38.822 38.460 -0.552 0.000 1.339 2066 Y HN 0.138 nan 8.280 nan 0.000 0.552 2067 R N 1.397 122.093 120.500 0.326 0.000 3.179 2067 R HA 0.615 4.957 4.340 0.002 0.000 0.231 2067 R C -1.710 174.767 176.300 0.296 0.000 1.796 2067 R CA -0.049 56.211 56.100 0.267 0.000 1.233 2067 R CB 0.053 30.473 30.300 0.200 0.000 1.545 2067 R HN 1.075 nan 8.270 nan 0.000 0.552 2068 A N 1.752 124.729 122.820 0.262 0.000 2.263 2068 A HA 0.779 5.101 4.320 0.002 0.000 0.318 2068 A C -1.262 176.527 177.584 0.342 0.000 1.111 2068 A CA -0.511 51.763 52.037 0.396 0.000 0.901 2068 A CB 0.475 19.649 19.000 0.291 0.000 1.280 2068 A HN 0.482 nan 8.150 nan 0.000 0.503 2069 W N -0.850 120.654 121.300 0.341 0.000 2.647 2069 W HA 0.612 5.273 4.660 0.002 0.000 0.353 2069 W C 0.304 177.016 176.519 0.320 0.000 1.080 2069 W CA 0.187 57.737 57.345 0.343 0.000 1.208 2069 W CB 1.581 31.324 29.460 0.472 0.000 1.396 2069 W HN 0.858 nan 8.180 nan 0.000 0.573 2070 T N -2.156 112.670 114.554 0.453 0.000 2.916 2070 T HA 0.598 4.949 4.350 0.002 0.000 0.292 2070 T C 0.164 175.102 174.700 0.397 0.000 1.064 2070 T CA -0.862 61.405 62.100 0.279 0.000 1.011 2070 T CB 1.533 70.346 68.868 -0.091 0.000 1.152 2070 T HN 0.708 nan 8.240 nan 0.000 0.510 2071 G N 0.896 109.888 108.800 0.320 0.000 3.102 2071 G HA2 0.460 4.422 3.960 0.002 0.000 0.264 2071 G HA3 0.460 4.422 3.960 0.002 0.000 0.264 2071 G C -0.628 174.369 174.900 0.163 0.000 0.788 2071 G CA -0.182 45.158 45.100 0.400 0.000 2.029 2071 G HN 0.678 nan 8.290 nan 0.000 0.608 2072 L N 2.061 123.303 121.223 0.033 0.000 2.491 2072 L HA 0.642 4.984 4.340 0.002 0.000 0.267 2072 L C 0.198 176.967 176.870 -0.168 0.000 0.971 2072 L CA -0.363 54.370 54.840 -0.178 0.000 0.857 2072 L CB 1.768 43.553 42.059 -0.456 0.000 1.226 2072 L HN 0.298 nan 8.230 nan 0.000 0.408 2073 T N 0.449 114.930 114.554 -0.122 0.000 2.633 2073 T HA 0.718 5.070 4.350 0.002 0.000 0.262 2073 T C -0.422 174.310 174.700 0.053 0.000 0.920 2073 T CA -0.844 61.218 62.100 -0.063 0.000 1.062 2073 T CB 1.427 70.171 68.868 -0.207 0.000 1.390 2073 T HN 0.519 nan 8.240 nan 0.000 0.549 2074 E N -0.050 120.201 120.200 0.084 0.000 2.227 2074 E HA 0.501 4.852 4.350 0.002 0.000 0.268 2074 E C -0.082 176.592 176.600 0.124 0.000 0.907 2074 E CA -0.972 55.510 56.400 0.137 0.000 0.786 2074 E CB 2.410 32.233 29.700 0.205 0.000 1.191 2074 E HN 0.400 nan 8.360 nan 0.000 0.411 2075 R N 0.840 121.421 120.500 0.135 0.000 3.141 2075 R HA 0.180 4.521 4.340 0.002 0.000 0.244 2075 R C 0.678 177.088 176.300 0.184 0.000 1.161 2075 R CA -0.218 55.959 56.100 0.127 0.000 1.091 2075 R CB 0.196 30.553 30.300 0.095 0.000 0.957 2075 R HN 0.452 nan 8.270 nan 0.000 0.512 2076 N N 0.661 119.457 118.700 0.161 0.000 2.238 2076 N HA 0.149 4.890 4.740 0.002 0.000 0.222 2076 N C -0.539 175.064 175.510 0.156 0.000 1.133 2076 N CA 0.089 53.256 53.050 0.195 0.000 0.854 2076 N CB 0.258 38.842 38.487 0.160 0.000 1.041 2076 N HN 0.368 nan 8.380 nan 0.000 0.510 2077 L N 0.757 122.029 121.223 0.082 0.000 3.425 2077 L HA -0.218 4.124 4.340 0.002 0.000 0.686 2077 L C 0.301 177.186 176.870 0.025 0.000 1.147 2077 L CA 0.335 55.148 54.840 -0.044 0.000 1.187 2077 L CB -1.122 40.804 42.059 -0.222 0.000 1.670 2077 L HN 0.170 nan 8.230 nan 0.000 0.874 2078 K N 1.941 122.380 120.400 0.066 0.000 2.383 2078 K HA 0.146 4.467 4.320 0.002 0.000 0.286 2078 K C 0.326 177.015 176.600 0.150 0.000 1.051 2078 K CA -0.444 55.934 56.287 0.151 0.000 0.974 2078 K CB 0.444 33.010 32.500 0.110 0.000 0.968 2078 K HN 0.240 nan 8.250 nan 0.000 0.475 2079 W N 1.815 123.113 121.300 -0.002 0.000 1.979 2079 W HA -0.084 4.577 4.660 0.002 0.000 0.359 2079 W C 2.118 178.634 176.519 -0.004 0.000 1.354 2079 W CA 0.278 57.619 57.345 -0.008 0.000 1.359 2079 W CB -0.164 29.296 29.460 -0.001 0.000 1.248 2079 W HN 0.749 nan 8.180 nan 0.000 0.641 2080 T N -1.976 112.726 114.554 0.246 0.000 2.821 2080 T HA -0.237 4.114 4.350 0.002 0.000 0.267 2080 T C 1.400 176.180 174.700 0.133 0.000 1.046 2080 T CA 1.444 63.626 62.100 0.138 0.000 1.139 2080 T CB -0.457 68.473 68.868 0.104 0.000 0.871 2080 T HN 0.530 nan 8.240 nan 0.000 0.454 2081 N N 2.164 120.963 118.700 0.165 0.000 2.135 2081 N HA 0.143 4.885 4.740 0.002 0.000 0.186 2081 N C 1.830 177.388 175.510 0.079 0.000 1.027 2081 N CA 1.902 55.009 53.050 0.096 0.000 0.849 2081 N CB -0.724 37.800 38.487 0.062 0.000 1.002 2081 N HN 0.632 nan 8.380 nan 0.000 0.425 2082 G N 0.109 108.971 108.800 0.104 0.000 4.373 2082 G HA2 0.161 4.122 3.960 0.002 0.000 0.195 2082 G HA3 0.161 4.122 3.960 0.002 0.000 0.195 2082 G C -0.215 174.734 174.900 0.083 0.000 1.377 2082 G CA 0.144 45.293 45.100 0.081 0.000 0.858 2082 G HN 0.647 nan 8.290 nan 0.000 0.307 2083 A N 1.318 124.148 122.820 0.018 0.000 2.565 2083 A HA 0.581 4.903 4.320 0.002 0.000 0.237 2083 A C 1.035 178.648 177.584 0.048 0.000 1.053 2083 A CA 1.240 53.264 52.037 -0.022 0.000 0.755 2083 A CB 0.042 18.963 19.000 -0.133 0.000 0.980 2083 A HN 0.981 nan 8.150 nan 0.000 0.506 2084 S N 0.235 116.002 115.700 0.111 0.000 2.633 2084 S HA 0.238 4.710 4.470 0.002 0.000 0.257 2084 S C 0.503 175.292 174.600 0.315 0.000 1.265 2084 S CA -0.456 57.898 58.200 0.256 0.000 0.980 2084 S CB 0.531 63.837 63.200 0.178 0.000 1.017 2084 S HN 0.627 nan 8.310 nan 0.000 0.577 2085 V N 2.670 122.855 119.914 0.452 0.000 2.149 2085 V HA 0.065 4.187 4.120 0.002 0.000 0.245 2085 V C 1.335 177.605 176.094 0.293 0.000 1.349 2085 V CA 0.219 62.844 62.300 0.541 0.000 1.289 2085 V CB -0.761 31.309 31.823 0.411 0.000 1.401 2085 V HN 0.967 nan 8.190 nan 0.000 0.501 2086 S N 2.232 118.048 115.700 0.194 0.000 2.489 2086 S HA 0.009 4.480 4.470 0.002 0.000 0.228 2086 S C 0.474 175.208 174.600 0.222 0.000 0.995 2086 S CA 0.259 58.548 58.200 0.148 0.000 0.934 2086 S CB -0.105 63.133 63.200 0.062 0.000 0.771 2086 S HN 0.674 nan 8.310 nan 0.000 0.522 2087 Y N 1.432 121.788 120.300 0.094 0.000 2.326 2087 Y HA 0.501 5.052 4.550 0.002 0.000 0.331 2087 Y C -0.710 175.287 175.900 0.162 0.000 0.962 2087 Y CA -1.045 57.113 58.100 0.097 0.000 1.167 2087 Y CB 0.929 39.420 38.460 0.051 0.000 1.148 2087 Y HN 0.081 nan 8.280 nan 0.000 0.463 2088 E N 6.152 126.545 120.200 0.321 0.000 2.165 2088 E HA 0.142 4.494 4.350 0.002 0.000 0.266 2088 E C -1.563 175.046 176.600 0.015 0.000 0.889 2088 E CA -0.314 56.145 56.400 0.098 0.000 0.756 2088 E CB 1.504 31.303 29.700 0.165 0.000 1.131 2088 E HN 0.982 nan 8.360 nan 0.000 0.411 2089 N N 5.237 123.848 118.700 -0.147 0.000 2.307 2089 N HA 0.161 4.902 4.740 0.002 0.000 0.248 2089 N C -0.180 175.314 175.510 -0.025 0.000 1.322 2089 N CA -0.151 52.846 53.050 -0.088 0.000 0.861 2089 N CB 0.486 38.824 38.487 -0.248 0.000 1.303 2089 N HN 0.368 nan 8.380 nan 0.000 0.498 2090 L N 1.131 122.358 121.223 0.007 0.000 2.492 2090 L HA -0.070 4.271 4.340 0.002 0.000 0.280 2090 L C 1.393 178.347 176.870 0.140 0.000 1.240 2090 L CA 0.145 55.014 54.840 0.049 0.000 0.831 2090 L CB 0.307 42.395 42.059 0.049 0.000 1.100 2090 L HN 0.293 nan 8.230 nan 0.000 0.505 2091 Y N 0.313 120.608 120.300 -0.009 0.000 2.403 2091 Y HA -0.105 4.447 4.550 0.002 0.000 0.291 2091 Y C 0.396 176.302 175.900 0.010 0.000 1.143 2091 Y CA 0.456 58.556 58.100 0.000 0.000 1.257 2091 Y CB 0.485 38.943 38.460 -0.005 0.000 0.984 2091 Y HN 0.595 nan 8.280 nan 0.000 0.550 2092 E N 0.805 121.074 120.200 0.115 0.000 2.283 2092 E HA 0.239 4.590 4.350 0.002 0.000 0.258 2092 E C -2.608 174.034 176.600 0.069 0.000 0.893 2092 E CA -2.332 54.083 56.400 0.025 0.000 0.798 2092 E CB 1.537 31.216 29.700 -0.036 0.000 1.242 2092 E HN 0.020 nan 8.360 nan 0.000 0.414 2093 P HA -0.165 nan 4.420 nan 0.000 0.260 2093 P C -1.163 176.204 177.300 0.112 0.000 1.172 2093 P CA 0.388 63.542 63.100 0.090 0.000 0.760 2093 P CB 0.064 31.800 31.700 0.060 0.000 0.773 2094 Y N 5.552 125.860 120.300 0.013 0.000 2.393 2094 Y HA 0.299 4.851 4.550 0.003 0.000 0.338 2094 Y C -0.354 175.552 175.900 0.010 0.000 1.029 2094 Y CA -0.363 57.739 58.100 0.004 0.000 1.239 2094 Y CB 0.168 38.631 38.460 0.004 0.000 1.170 2094 Y HN 0.193 nan 8.280 nan 0.000 0.515 2095 I N 7.540 127.804 120.570 -0.509 0.000 2.418 2095 I HA 0.310 4.481 4.170 0.002 0.000 0.287 2095 I C -0.083 175.662 176.117 -0.621 0.000 1.008 2095 I CA -0.926 60.112 61.300 -0.437 0.000 1.104 2095 I CB 1.549 39.425 38.000 -0.207 0.000 1.264 2095 I HN 0.591 nan 8.210 nan 0.000 0.438 2096 R N 5.094 125.285 120.500 -0.514 0.000 2.586 2096 R HA 0.039 4.380 4.340 0.002 0.000 0.346 2096 R C -0.090 176.070 176.300 -0.235 0.000 1.044 2096 R CA -0.216 55.672 56.100 -0.353 0.000 1.004 2096 R CB 0.048 30.258 30.300 -0.151 0.000 0.968 2096 R HN 0.301 nan 8.270 nan 0.000 0.438 2097 K N 2.051 122.298 120.400 -0.255 0.000 2.237 2097 K HA 0.131 4.453 4.320 0.002 0.000 0.270 2097 K C -0.126 176.330 176.600 -0.240 0.000 1.015 2097 K CA -0.332 55.803 56.287 -0.253 0.000 0.949 2097 K CB 1.296 33.582 32.500 -0.357 0.000 0.976 2097 K HN 0.519 nan 8.250 nan 0.000 0.472 2098 c N 4.154 122.635 118.600 -0.197 0.000 2.239 2098 c HA 0.369 4.941 4.570 0.002 0.000 0.323 2098 c C 0.269 174.245 174.090 -0.190 0.000 1.205 2098 c CA -0.982 55.236 56.329 -0.185 0.000 1.584 2098 c CB -1.521 40.903 42.510 -0.143 0.000 2.201 2098 c HN 0.541 nan 8.230 nan 0.000 0.475 2099 F N 2.784 122.574 119.950 -0.267 0.000 2.586 2099 F HA 0.377 4.905 4.527 0.002 0.000 0.335 2099 F C 1.062 176.654 175.800 -0.347 0.000 1.210 2099 F CA 0.292 58.143 58.000 -0.249 0.000 1.359 2099 F CB 0.212 39.095 39.000 -0.194 0.000 1.142 2099 F HN 0.490 nan 8.300 nan 0.000 0.606 2100 V N -1.155 118.687 119.914 -0.121 0.000 3.703 2100 V HA 0.886 5.007 4.120 0.002 0.000 0.306 2100 V C -1.175 174.973 176.094 0.089 0.000 1.407 2100 V CA -0.871 61.288 62.300 -0.236 0.000 0.974 2100 V CB 1.581 33.050 31.823 -0.589 0.000 1.188 2100 V HN 0.680 nan 8.190 nan 0.000 0.477 2101 V N 0.483 120.468 119.914 0.118 0.000 2.852 2101 V HA 0.674 4.795 4.120 0.002 0.000 0.300 2101 V C -1.512 174.724 176.094 0.238 0.000 1.205 2101 V CA 0.063 62.517 62.300 0.257 0.000 0.940 2101 V CB 1.878 33.938 31.823 0.395 0.000 1.047 2101 V HN 1.142 nan 8.190 nan 0.000 0.429 2102 Q N 6.562 126.453 119.800 0.153 0.000 2.456 2102 Q HA 0.558 4.900 4.340 0.002 0.000 0.284 2102 Q C -2.904 173.063 176.000 -0.055 0.000 1.061 2102 Q CA -1.980 53.888 55.803 0.108 0.000 0.799 2102 Q CB 3.333 32.245 28.738 0.289 0.000 1.445 2102 Q HN 0.575 nan 8.270 nan 0.000 0.411 2103 P HA -0.002 nan 4.420 nan 0.000 0.276 2103 P C -1.004 176.315 177.300 0.031 0.000 1.230 2103 P CA 0.047 62.944 63.100 -0.338 0.000 0.776 2103 P CB 0.699 31.988 31.700 -0.684 0.000 0.888 2104 W N 5.420 126.653 121.300 -0.112 0.000 1.713 2104 W HA 0.150 4.812 4.660 0.003 0.000 0.303 2104 W C -0.605 175.878 176.519 -0.060 0.000 0.915 2104 W CA -0.300 57.011 57.345 -0.057 0.000 1.751 2104 W CB 0.020 29.463 29.460 -0.027 0.000 1.955 2104 W HN 0.538 nan 8.180 nan 0.000 0.405 2105 E N 1.743 121.847 120.200 -0.160 0.000 5.940 2105 E HA -0.186 4.165 4.350 0.002 0.000 0.304 2105 E C 0.774 177.359 176.600 -0.024 0.000 1.429 2105 E CA 2.203 58.520 56.400 -0.138 0.000 1.225 2105 E CB -0.612 28.950 29.700 -0.231 0.000 0.904 2105 E HN 0.917 nan 8.360 nan 0.000 0.317 2106 G N 4.633 113.421 108.800 -0.020 0.000 3.377 2106 G HA2 -0.416 3.546 3.960 0.002 0.000 0.304 2106 G HA3 -0.416 3.546 3.960 0.002 0.000 0.304 2106 G C 0.442 175.354 174.900 0.019 0.000 1.366 2106 G CA 1.047 46.147 45.100 0.001 0.000 1.020 2106 G HN 0.623 nan 8.290 nan 0.000 0.621 2107 K N 1.512 121.924 120.400 0.021 0.000 2.614 2107 K HA 0.646 4.967 4.320 0.002 0.000 0.275 2107 K C 1.048 177.661 176.600 0.021 0.000 1.055 2107 K CA 0.552 56.838 56.287 -0.001 0.000 0.961 2107 K CB 0.085 32.560 32.500 -0.042 0.000 1.220 2107 K HN 1.096 nan 8.250 nan 0.000 0.491 2108 S N -1.265 114.398 115.700 -0.061 0.000 2.667 2108 S HA 0.724 5.196 4.470 0.002 0.000 0.292 2108 S C -1.135 173.265 174.600 -0.334 0.000 1.126 2108 S CA -1.021 57.130 58.200 -0.081 0.000 0.881 2108 S CB 1.913 65.111 63.200 -0.002 0.000 1.132 2108 S HN 0.213 nan 8.310 nan 0.000 0.492 2109 K N 0.110 120.252 120.400 -0.431 0.000 2.508 2109 K HA 0.414 4.735 4.320 0.002 0.000 0.260 2109 K C -1.763 174.366 176.600 -0.785 0.000 0.949 2109 K CA -0.305 55.548 56.287 -0.723 0.000 0.834 2109 K CB 1.437 33.514 32.500 -0.705 0.000 1.365 2109 K HN 0.777 nan 8.250 nan 0.000 0.437 2110 W N 2.392 123.404 121.300 -0.481 0.000 2.376 2110 W HA 0.333 4.995 4.660 0.002 0.000 0.312 2110 W C -0.298 176.023 176.519 -0.330 0.000 1.060 2110 W CA -0.772 56.367 57.345 -0.343 0.000 1.221 2110 W CB 0.085 29.484 29.460 -0.102 0.000 1.281 2110 W HN 0.424 nan 8.180 nan 0.000 0.456 2111 Y N 0.956 121.362 120.300 0.177 0.000 2.618 2111 Y HA 0.455 5.007 4.550 0.002 0.000 0.326 2111 Y C 0.598 176.405 175.900 -0.156 0.000 1.168 2111 Y CA -1.483 56.618 58.100 0.001 0.000 1.269 2111 Y CB 1.077 39.493 38.460 -0.073 0.000 1.388 2111 Y HN 0.074 nan 8.280 nan 0.000 0.528 2112 K N 0.844 121.168 120.400 -0.126 0.000 2.159 2112 K HA 0.840 5.161 4.320 0.002 0.000 0.266 2112 K C -1.085 175.342 176.600 -0.288 0.000 0.975 2112 K CA -0.751 55.269 56.287 -0.445 0.000 0.865 2112 K CB 1.665 33.846 32.500 -0.532 0.000 1.087 2112 K HN 0.732 nan 8.250 nan 0.000 0.446 2113 A N 1.973 124.601 122.820 -0.320 0.000 2.572 2113 A HA 0.279 4.600 4.320 0.002 0.000 0.295 2113 A C -1.551 176.011 177.584 -0.037 0.000 1.072 2113 A CA -0.822 51.103 52.037 -0.187 0.000 0.691 2113 A CB 1.373 20.193 19.000 -0.299 0.000 1.291 2113 A HN 0.751 nan 8.150 nan 0.000 0.404 2114 D N 0.548 120.987 120.400 0.065 0.000 2.458 2114 D HA 0.151 4.792 4.640 0.002 0.000 0.243 2114 D C 0.846 177.312 176.300 0.277 0.000 1.146 2114 D CA 0.080 54.143 54.000 0.104 0.000 0.877 2114 D CB 0.478 41.322 40.800 0.074 0.000 1.176 2114 D HN 0.445 nan 8.370 nan 0.000 0.461 2115 c N 4.179 122.887 118.600 0.179 0.000 2.493 2115 c HA 0.054 4.626 4.570 0.002 0.000 0.318 2115 c C 1.305 175.442 174.090 0.079 0.000 1.411 2115 c CA -0.218 56.218 56.329 0.179 0.000 1.589 2115 c CB -1.479 41.093 42.510 0.103 0.000 1.595 2115 c HN 0.564 nan 8.230 nan 0.000 0.600 2116 E N 0.144 120.402 120.200 0.097 0.000 2.508 2116 E HA 0.068 4.419 4.350 0.002 0.000 0.217 2116 E C 0.556 177.181 176.600 0.042 0.000 0.896 2116 E CA -0.017 56.404 56.400 0.035 0.000 1.118 2116 E CB 0.153 29.877 29.700 0.039 0.000 1.133 2116 E HN 0.724 nan 8.360 nan 0.000 0.526 2117 E N 1.934 122.229 120.200 0.158 0.000 2.373 2117 E HA 0.063 4.415 4.350 0.002 0.000 0.267 2117 E C -0.554 176.128 176.600 0.136 0.000 1.032 2117 E CA 0.011 56.546 56.400 0.225 0.000 0.889 2117 E CB 0.594 30.542 29.700 0.415 0.000 0.984 2117 E HN -0.193 nan 8.360 nan 0.000 0.425 2118 K N 4.024 124.496 120.400 0.120 0.000 2.234 2118 K HA 0.346 4.668 4.320 0.002 0.000 0.277 2118 K C -0.495 176.242 176.600 0.228 0.000 1.038 2118 K CA -0.565 55.761 56.287 0.065 0.000 0.888 2118 K CB 0.929 33.449 32.500 0.035 0.000 1.091 2118 K HN 0.464 nan 8.250 nan 0.000 0.467 2119 N N 0.321 119.197 118.700 0.295 0.000 3.439 2119 N HA 0.341 5.083 4.740 0.002 0.000 0.313 2119 N C -1.146 174.691 175.510 0.544 0.000 1.598 2119 N CA -0.727 52.624 53.050 0.502 0.000 0.830 2119 N CB 0.756 39.739 38.487 0.826 0.000 1.849 2119 N HN 0.509 nan 8.380 nan 0.000 0.598 2120 A N -0.039 123.169 122.820 0.646 0.000 2.313 2120 A HA 0.679 5.000 4.320 0.002 0.000 0.261 2120 A C -0.744 177.357 177.584 0.862 0.000 1.090 2120 A CA 0.113 52.566 52.037 0.692 0.000 0.807 2120 A CB -0.315 19.065 19.000 0.633 0.000 1.055 2120 A HN 0.530 nan 8.150 nan 0.000 0.492 2121 F N -2.000 118.225 119.950 0.458 0.000 2.685 2121 F HA 0.783 5.311 4.527 0.002 0.000 0.315 2121 F C -1.430 174.574 175.800 0.340 0.000 1.126 2121 F CA -1.626 56.628 58.000 0.424 0.000 0.950 2121 F CB 0.907 40.118 39.000 0.352 0.000 1.360 2121 F HN 0.414 nan 8.300 nan 0.000 0.469 2122 L N 1.471 122.882 121.223 0.314 0.000 2.381 2122 L HA 0.727 5.068 4.340 0.002 0.000 0.268 2122 L C -0.877 176.118 176.870 0.208 0.000 0.997 2122 L CA -0.656 54.246 54.840 0.103 0.000 0.818 2122 L CB 2.038 44.177 42.059 0.132 0.000 1.310 2122 L HN 0.849 nan 8.230 nan 0.000 0.416 2123 c N 1.160 119.821 118.600 0.102 0.000 2.564 2123 c HA 0.792 5.364 4.570 0.002 0.000 0.381 2123 c C -0.087 174.117 174.090 0.189 0.000 1.297 2123 c CA -0.647 55.821 56.329 0.232 0.000 1.846 2123 c CB 2.021 44.739 42.510 0.347 0.000 2.198 2123 c HN 0.840 nan 8.230 nan 0.000 0.507 2124 K N 0.582 121.167 120.400 0.308 0.000 2.653 2124 K HA 0.531 4.852 4.320 0.002 0.000 0.274 2124 K C -2.077 174.795 176.600 0.453 0.000 0.974 2124 K CA -0.332 56.096 56.287 0.234 0.000 0.868 2124 K CB 1.415 33.854 32.500 -0.101 0.000 1.408 2124 K HN 0.760 nan 8.250 nan 0.000 0.397 2125 F N 0.213 120.205 119.950 0.071 0.000 2.725 2125 F HA 0.558 5.086 4.527 0.002 0.000 0.309 2125 F C -3.074 172.566 175.800 -0.266 0.000 1.132 2125 F CA -2.174 55.794 58.000 -0.052 0.000 0.957 2125 F CB 0.732 39.679 39.000 -0.089 0.000 1.286 2125 F HN 0.236 nan 8.300 nan 0.000 0.440 2126 P HA 0.201 nan 4.420 nan 0.000 0.272 2126 P C -0.510 176.280 177.300 -0.850 0.000 1.230 2126 P CA -0.154 62.392 63.100 -0.924 0.000 0.788 2126 P CB 1.788 33.083 31.700 -0.674 0.000 0.949 2127 K N 0.849 120.753 120.400 -0.827 0.000 2.067 2127 K HA 0.095 4.416 4.320 0.002 0.000 0.203 2127 K C -1.240 174.686 176.600 -1.124 0.000 1.048 2127 K CA 0.587 56.258 56.287 -1.027 0.000 0.954 2127 K CB -1.555 30.629 32.500 -0.527 0.000 0.737 2127 K HN 0.513 nan 8.250 nan 0.000 0.444 2128 P HA 0.000 nan 4.420 nan 0.000 0.216 2128 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 2128 P CB 0.000 31.559 31.700 -0.234 0.000 0.726