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 2hyb_1_G DATA FIRST_RESID 2001 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.222 176.300 -0.130 0.000 1.140 2001 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 2001 M CB 0.000 32.378 32.600 -0.371 0.000 1.302 2002 K N 1.362 121.628 120.400 -0.224 0.000 2.185 2002 K HA 0.744 5.064 4.320 0.000 0.000 0.269 2002 K C -1.499 174.943 176.600 -0.264 0.000 0.987 2002 K CA -0.255 55.967 56.287 -0.108 0.000 0.865 2002 K CB 1.486 33.949 32.500 -0.062 0.000 1.090 2002 K HN 0.303 nan 8.250 nan 0.000 0.450 2003 F N 0.759 120.772 119.950 0.104 0.000 2.507 2003 F HA 0.554 5.081 4.527 0.000 0.000 0.327 2003 F C -0.038 175.853 175.800 0.153 0.000 1.068 2003 F CA -0.758 57.311 58.000 0.116 0.000 0.965 2003 F CB 2.009 41.114 39.000 0.176 0.000 1.192 2003 F HN 0.467 nan 8.300 nan 0.000 0.476 2004 A N 3.753 126.781 122.820 0.347 0.000 2.411 2004 A HA 0.727 5.047 4.320 0.000 0.000 0.285 2004 A C -1.452 176.244 177.584 0.187 0.000 1.129 2004 A CA -0.531 51.650 52.037 0.239 0.000 0.736 2004 A CB 0.463 19.552 19.000 0.148 0.000 1.186 2004 A HN 0.703 nan 8.150 nan 0.000 0.445 2005 L N 1.880 123.200 121.223 0.162 0.000 2.295 2005 L HA 0.577 4.917 4.340 0.000 0.000 0.285 2005 L C 0.226 177.128 176.870 0.052 0.000 1.035 2005 L CA -0.417 54.496 54.840 0.123 0.000 0.806 2005 L CB 1.693 43.841 42.059 0.147 0.000 1.214 2005 L HN 0.818 nan 8.230 nan 0.000 0.426 2006 Q N 3.491 123.333 119.800 0.070 0.000 2.340 2006 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 2006 Q C -1.451 174.602 176.000 0.089 0.000 1.031 2006 Q CA -0.603 55.237 55.803 0.062 0.000 0.804 2006 Q CB 2.445 31.224 28.738 0.069 0.000 1.286 2006 Q HN 0.605 nan 8.270 nan 0.000 0.448 2007 I N 3.753 124.322 120.570 -0.001 0.000 2.439 2007 I HA 0.267 4.437 4.170 0.000 0.000 0.285 2007 I C -0.065 176.162 176.117 0.182 0.000 1.021 2007 I CA -0.655 60.689 61.300 0.073 0.000 1.091 2007 I CB 1.589 39.526 38.000 -0.105 0.000 1.242 2007 I HN 0.602 nan 8.210 nan 0.000 0.439 2008 N N 4.426 123.255 118.700 0.215 0.000 2.280 2008 N HA 0.113 4.853 4.740 0.000 0.000 0.192 2008 N C -0.082 175.506 175.510 0.131 0.000 1.109 2008 N CA 0.235 53.436 53.050 0.251 0.000 0.855 2008 N CB 0.553 39.191 38.487 0.252 0.000 0.974 2008 N HN 0.560 nan 8.380 nan 0.000 0.482 2009 E N -0.338 119.930 120.200 0.113 0.000 2.369 2009 E HA 0.478 4.828 4.350 0.000 0.000 0.270 2009 E C 0.288 176.972 176.600 0.139 0.000 0.909 2009 E CA -0.888 55.544 56.400 0.054 0.000 0.775 2009 E CB 1.426 31.075 29.700 -0.086 0.000 1.270 2009 E HN 0.009 nan 8.360 nan 0.000 0.445 2010 G N 1.455 110.339 108.800 0.139 0.000 2.667 2010 G HA2 0.312 4.272 3.960 0.000 0.000 0.250 2010 G HA3 0.312 4.272 3.960 0.000 0.000 0.250 2010 G C -2.215 172.766 174.900 0.136 0.000 1.212 2010 G CA -0.700 44.477 45.100 0.129 0.000 0.874 2010 G HN 0.240 nan 8.290 nan 0.000 0.561 2011 P HA 0.103 nan 4.420 nan 0.000 0.275 2011 P C -0.382 176.938 177.300 0.034 0.000 1.228 2011 P CA 0.129 63.203 63.100 -0.044 0.000 0.786 2011 P CB 0.739 32.373 31.700 -0.110 0.000 0.927 2012 Y N -1.245 119.091 120.300 0.060 0.000 2.818 2012 Y HA -0.391 4.159 4.550 0.000 0.000 0.487 2012 Y C 2.438 178.345 175.900 0.012 0.000 1.146 2012 Y CA 2.013 60.127 58.100 0.022 0.000 2.839 2012 Y CB -2.279 36.176 38.460 -0.008 0.000 0.893 2012 Y HN 0.318 nan 8.280 nan 0.000 0.545 2013 Q N 0.610 120.512 119.800 0.169 0.000 2.112 2013 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 2013 Q C -0.043 175.863 176.000 -0.157 0.000 0.987 2013 Q CA 2.327 58.143 55.803 0.022 0.000 0.858 2013 Q CB -0.032 28.759 28.738 0.089 0.000 0.905 2013 Q HN 0.683 nan 8.270 nan 0.000 0.420 2014 H N -1.893 117.219 119.070 0.070 0.000 2.797 2014 H HA 0.254 4.810 4.556 0.000 0.000 0.372 2014 H C -0.480 174.884 175.328 0.060 0.000 1.168 2014 H CA -0.572 55.514 56.048 0.064 0.000 1.163 2014 H CB 1.357 31.159 29.762 0.067 0.000 1.778 2014 H HN 0.053 nan 8.280 nan 0.000 0.551 2015 Q N 1.497 121.408 119.800 0.184 0.000 2.435 2015 Q HA -0.019 4.321 4.340 0.000 0.000 0.207 2015 Q C 1.594 177.674 176.000 0.133 0.000 0.956 2015 Q CA 0.735 56.611 55.803 0.121 0.000 0.917 2015 Q CB 0.123 28.922 28.738 0.102 0.000 0.997 2015 Q HN 0.817 nan 8.270 nan 0.000 0.497 2016 A N 0.619 123.550 122.820 0.185 0.000 1.859 2016 A HA -0.337 3.983 4.320 0.000 0.000 0.218 2016 A C 2.156 179.820 177.584 0.133 0.000 1.242 2016 A CA 2.211 54.371 52.037 0.205 0.000 0.661 2016 A CB -1.513 17.616 19.000 0.214 0.000 0.842 2016 A HN 0.492 nan 8.150 nan 0.000 0.455 2017 S N -0.781 115.028 115.700 0.182 0.000 2.380 2017 S HA -0.269 4.201 4.470 0.000 0.000 0.229 2017 S C 1.809 176.529 174.600 0.200 0.000 1.043 2017 S CA 2.055 60.428 58.200 0.289 0.000 1.038 2017 S CB -0.737 62.658 63.200 0.325 0.000 0.872 2017 S HN 0.588 nan 8.310 nan 0.000 0.456 2018 D N 0.077 120.506 120.400 0.048 0.000 2.097 2018 D HA -0.040 4.600 4.640 0.000 0.000 0.195 2018 D C 2.224 178.504 176.300 -0.033 0.000 0.989 2018 D CA 1.329 55.313 54.000 -0.026 0.000 0.827 2018 D CB -0.283 40.494 40.800 -0.038 0.000 0.966 2018 D HN 0.422 nan 8.370 nan 0.000 0.456 2019 S N 0.738 116.400 115.700 -0.064 0.000 2.368 2019 S HA -0.132 4.338 4.470 0.000 0.000 0.225 2019 S C 2.143 176.428 174.600 -0.524 0.000 1.030 2019 S CA 1.080 59.195 58.200 -0.142 0.000 0.999 2019 S CB -0.120 63.095 63.200 0.025 0.000 0.844 2019 S HN 0.333 nan 8.310 nan 0.000 0.459 2020 A N 0.724 123.005 122.820 -0.899 0.000 1.877 2020 A HA -0.126 4.194 4.320 0.000 0.000 0.216 2020 A C 1.956 179.410 177.584 -0.218 0.000 1.186 2020 A CA 1.657 53.022 52.037 -1.120 0.000 0.620 2020 A CB -1.075 17.600 19.000 -0.542 0.000 0.822 2020 A HN 0.576 nan 8.150 nan 0.000 0.443 2021 Y N 0.519 120.657 120.300 -0.269 0.000 2.165 2021 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 2021 Y C 2.470 178.117 175.900 -0.423 0.000 1.155 2021 Y CA 2.381 60.012 58.100 -0.782 0.000 1.164 2021 Y CB -0.156 37.629 38.460 -1.125 0.000 0.978 2021 Y HN 0.318 nan 8.280 nan 0.000 0.513 2022 Q N -0.859 118.736 119.800 -0.341 0.000 2.224 2022 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 2022 Q C 2.229 178.070 176.000 -0.265 0.000 0.970 2022 Q CA 1.467 57.094 55.803 -0.293 0.000 0.865 2022 Q CB -0.724 27.965 28.738 -0.081 0.000 0.922 2022 Q HN 0.638 nan 8.270 nan 0.000 0.445 2023 F N 1.108 120.868 119.950 -0.316 0.000 2.163 2023 F HA -0.092 4.436 4.527 0.000 0.000 0.297 2023 F C 2.137 177.766 175.800 -0.285 0.000 1.094 2023 F CA 1.193 59.059 58.000 -0.223 0.000 1.290 2023 F CB -0.096 38.851 39.000 -0.090 0.000 1.017 2023 F HN 0.036 nan 8.300 nan 0.000 0.483 2024 A N 0.298 123.044 122.820 -0.123 0.000 1.873 2024 A HA -0.219 4.101 4.320 0.000 0.000 0.215 2024 A C 2.270 179.610 177.584 -0.407 0.000 1.186 2024 A CA 1.852 53.779 52.037 -0.183 0.000 0.616 2024 A CB -0.893 18.109 19.000 0.004 0.000 0.823 2024 A HN 0.429 nan 8.150 nan 0.000 0.442 2025 K N -0.367 119.695 120.400 -0.563 0.000 2.063 2025 K HA -0.137 4.183 4.320 0.000 0.000 0.208 2025 K C 2.134 178.504 176.600 -0.383 0.000 1.048 2025 K CA 1.338 57.312 56.287 -0.521 0.000 0.928 2025 K CB -0.322 31.809 32.500 -0.615 0.000 0.713 2025 K HN 0.386 nan 8.250 nan 0.000 0.442 2026 A N 0.804 123.397 122.820 -0.378 0.000 1.898 2026 A HA -0.072 4.248 4.320 0.000 0.000 0.216 2026 A C 2.293 179.691 177.584 -0.310 0.000 1.181 2026 A CA 1.786 53.638 52.037 -0.307 0.000 0.620 2026 A CB -0.738 18.072 19.000 -0.316 0.000 0.819 2026 A HN 0.471 nan 8.150 nan 0.000 0.442 2027 A N -0.403 122.155 122.820 -0.435 0.000 1.930 2027 A HA 0.037 4.357 4.320 0.000 0.000 0.217 2027 A C 2.152 179.651 177.584 -0.141 0.000 1.175 2027 A CA 1.378 53.240 52.037 -0.291 0.000 0.627 2027 A CB -0.539 18.123 19.000 -0.563 0.000 0.815 2027 A HN 0.455 nan 8.150 nan 0.000 0.443 2028 L N -0.917 120.132 121.223 -0.291 0.000 2.056 2028 L HA -0.155 4.185 4.340 0.000 0.000 0.207 2028 L C 2.445 179.182 176.870 -0.221 0.000 1.078 2028 L CA 1.457 56.068 54.840 -0.382 0.000 0.749 2028 L CB -0.460 40.981 42.059 -1.031 0.000 0.901 2028 L HN 0.415 nan 8.230 nan 0.000 0.433 2029 E N -0.068 120.019 120.200 -0.188 0.000 2.338 2029 E HA -0.188 4.162 4.350 0.000 0.000 0.197 2029 E C 1.776 178.340 176.600 -0.060 0.000 1.007 2029 E CA 0.714 57.084 56.400 -0.050 0.000 0.849 2029 E CB 0.165 29.831 29.700 -0.057 0.000 0.774 2029 E HN 0.339 nan 8.360 nan 0.000 0.506 2030 K N -1.262 119.071 120.400 -0.111 0.000 2.426 2030 K HA 0.060 4.380 4.320 0.000 0.000 0.193 2030 K C 0.967 177.427 176.600 -0.233 0.000 1.028 2030 K CA 0.499 56.691 56.287 -0.159 0.000 1.047 2030 K CB 0.835 33.231 32.500 -0.173 0.000 0.821 2030 K HN 0.219 nan 8.250 nan 0.000 0.513 2031 G N 0.817 109.527 108.800 -0.149 0.000 2.201 2031 G HA2 -0.187 3.773 3.960 0.000 0.000 0.212 2031 G HA3 -0.187 3.773 3.960 0.000 0.000 0.212 2031 G C -0.064 174.790 174.900 -0.077 0.000 0.994 2031 G CA -0.384 44.650 45.100 -0.110 0.000 0.644 2031 G HN 0.263 nan 8.290 nan 0.000 0.508 2032 H N 0.863 119.969 119.070 0.060 0.000 2.671 2032 H HA 0.508 5.064 4.556 0.000 0.000 0.372 2032 H C 0.304 175.709 175.328 0.128 0.000 1.227 2032 H CA 0.595 56.721 56.048 0.129 0.000 1.426 2032 H CB 0.955 30.873 29.762 0.261 0.000 1.480 2032 H HN 0.504 nan 8.280 nan 0.000 0.611 2033 E N 1.417 121.818 120.200 0.335 0.000 2.171 2033 E HA 0.301 4.651 4.350 0.000 0.000 0.271 2033 E C -0.801 175.984 176.600 0.309 0.000 0.916 2033 E CA -0.634 55.916 56.400 0.250 0.000 0.774 2033 E CB 0.870 30.692 29.700 0.204 0.000 1.128 2033 E HN 0.424 nan 8.360 nan 0.000 0.403 2034 I N 6.377 127.093 120.570 0.244 0.000 2.307 2034 I HA 0.076 4.246 4.170 0.000 0.000 0.287 2034 I C 0.706 176.966 176.117 0.237 0.000 1.054 2034 I CA -0.405 61.055 61.300 0.267 0.000 1.218 2034 I CB 0.412 38.516 38.000 0.172 0.000 1.398 2034 I HN 0.742 nan 8.210 nan 0.000 0.475 2035 F N 6.925 126.955 119.950 0.133 0.000 2.126 2035 F HA -0.084 4.443 4.527 0.000 0.000 0.299 2035 F C 1.194 177.044 175.800 0.083 0.000 1.096 2035 F CA 1.372 59.425 58.000 0.089 0.000 1.255 2035 F CB 0.102 39.139 39.000 0.062 0.000 0.997 2035 F HN 0.426 nan 8.300 nan 0.000 0.479 2036 R N -0.825 119.730 120.500 0.092 0.000 2.739 2036 R HA 0.431 4.771 4.340 0.000 0.000 0.266 2036 R C -2.411 173.924 176.300 0.058 0.000 1.044 2036 R CA -0.672 55.419 56.100 -0.016 0.000 0.885 2036 R CB 1.139 31.404 30.300 -0.058 0.000 1.260 2036 R HN -0.244 nan 8.270 nan 0.000 0.477 2037 V N 4.055 123.958 119.914 -0.019 0.000 2.350 2037 V HA 0.459 4.579 4.120 0.000 0.000 0.285 2037 V C -0.847 175.143 176.094 -0.173 0.000 1.014 2037 V CA -0.502 61.704 62.300 -0.157 0.000 0.831 2037 V CB 1.096 32.731 31.823 -0.313 0.000 1.000 2037 V HN 0.574 nan 8.190 nan 0.000 0.433 2038 F N 5.618 125.395 119.950 -0.290 0.000 2.436 2038 F HA 0.701 5.228 4.527 0.000 0.000 0.340 2038 F C -0.642 174.978 175.800 -0.299 0.000 1.113 2038 F CA -0.875 57.023 58.000 -0.171 0.000 1.022 2038 F CB 1.148 40.102 39.000 -0.076 0.000 1.128 2038 F HN 0.358 nan 8.300 nan 0.000 0.466 2039 F N 6.760 126.420 119.950 -0.484 0.000 2.411 2039 F HA 0.368 4.895 4.527 0.000 0.000 0.352 2039 F C -0.831 174.918 175.800 -0.085 0.000 1.123 2039 F CA -0.634 57.248 58.000 -0.197 0.000 1.044 2039 F CB 0.815 39.693 39.000 -0.202 0.000 1.135 2039 F HN 0.369 nan 8.300 nan 0.000 0.461 2040 Y N 3.623 124.003 120.300 0.134 0.000 2.570 2040 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 2040 Y C 0.487 176.439 175.900 0.087 0.000 1.014 2040 Y CA -1.136 57.014 58.100 0.082 0.000 1.063 2040 Y CB 0.736 39.241 38.460 0.074 0.000 1.272 2040 Y HN 0.699 nan 8.280 nan 0.000 0.477 2041 H N 0.417 119.186 119.070 -0.502 0.000 1.452 2041 H HA -0.251 4.306 4.556 0.000 0.000 0.090 2041 H C 0.380 175.631 175.328 -0.128 0.000 2.870 2041 H CA 1.188 57.009 56.048 -0.378 0.000 1.901 2041 H CB -0.936 28.676 29.762 -0.250 0.000 2.257 2041 H HN 0.715 nan 8.280 nan 0.000 0.961 2042 D N 1.148 121.602 120.400 0.091 0.000 2.354 2042 D HA -0.032 4.608 4.640 0.000 0.000 0.216 2042 D C 2.028 178.380 176.300 0.086 0.000 0.970 2042 D CA 1.238 55.272 54.000 0.057 0.000 0.905 2042 D CB -0.832 39.997 40.800 0.049 0.000 0.903 2042 D HN 0.583 nan 8.370 nan 0.000 0.508 2043 G N 0.615 109.506 108.800 0.153 0.000 2.462 2043 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 2043 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 2043 G C 1.743 176.761 174.900 0.197 0.000 1.121 2043 G CA 1.103 46.354 45.100 0.252 0.000 0.758 2043 G HN 0.400 nan 8.290 nan 0.000 0.559 2044 V N -1.269 118.687 119.914 0.069 0.000 3.078 2044 V HA -0.042 4.078 4.120 0.000 0.000 0.265 2044 V C 1.696 177.669 176.094 -0.201 0.000 1.122 2044 V CA 1.775 64.025 62.300 -0.083 0.000 1.141 2044 V CB -0.821 30.968 31.823 -0.058 0.000 0.735 2044 V HN 0.413 nan 8.190 nan 0.000 0.498 2045 N N 1.194 119.824 118.700 -0.118 0.000 2.521 2045 N HA 0.015 4.755 4.740 0.000 0.000 0.188 2045 N C 1.106 176.496 175.510 -0.201 0.000 1.146 2045 N CA 0.436 53.408 53.050 -0.130 0.000 0.893 2045 N CB -0.206 38.258 38.487 -0.038 0.000 0.975 2045 N HN 0.575 nan 8.380 nan 0.000 0.451 2046 N N 0.136 118.639 118.700 -0.328 0.000 2.398 2046 N HA -0.023 4.717 4.740 0.000 0.000 0.188 2046 N C 1.158 176.154 175.510 -0.856 0.000 1.122 2046 N CA 0.401 53.207 53.050 -0.406 0.000 0.866 2046 N CB 0.360 38.646 38.487 -0.336 0.000 0.970 2046 N HN 0.250 nan 8.380 nan 0.000 0.462 2047 S N -1.046 114.047 115.700 -1.013 0.000 2.556 2047 S HA 0.028 4.498 4.470 0.000 0.000 0.216 2047 S C 0.873 175.021 174.600 -0.753 0.000 0.970 2047 S CA -0.390 56.904 58.200 -1.511 0.000 0.912 2047 S CB 0.146 62.600 63.200 -1.243 0.000 0.790 2047 S HN 0.007 nan 8.310 nan 0.000 0.504 2048 T N 2.745 117.053 114.554 -0.409 0.000 2.884 2048 T HA 0.251 4.601 4.350 0.000 0.000 0.298 2048 T C 1.025 175.685 174.700 -0.066 0.000 0.998 2048 T CA -0.575 61.415 62.100 -0.183 0.000 1.124 2048 T CB 0.568 69.366 68.868 -0.116 0.000 0.931 2048 T HN 0.619 nan 8.240 nan 0.000 0.531 2049 R N 4.278 124.790 120.500 0.019 0.000 2.388 2049 R HA 0.279 4.619 4.340 0.000 0.000 0.247 2049 R C 0.897 177.246 176.300 0.081 0.000 0.931 2049 R CA 0.151 56.322 56.100 0.119 0.000 1.082 2049 R CB -0.138 30.215 30.300 0.088 0.000 1.135 2049 R HN 0.547 nan 8.270 nan 0.000 0.525 2050 L N 1.558 122.802 121.223 0.036 0.000 2.628 2050 L HA 0.160 4.500 4.340 0.000 0.000 0.229 2050 L C 0.570 177.452 176.870 0.019 0.000 1.137 2050 L CA -0.242 54.612 54.840 0.023 0.000 0.909 2050 L CB 0.252 42.310 42.059 -0.001 0.000 1.137 2050 L HN 0.238 nan 8.230 nan 0.000 0.470 2051 T N -2.609 111.962 114.554 0.029 0.000 2.904 2051 T HA 0.296 4.646 4.350 0.000 0.000 0.290 2051 T C 0.323 175.008 174.700 -0.026 0.000 1.018 2051 T CA -0.243 61.843 62.100 -0.023 0.000 1.075 2051 T CB 1.590 70.421 68.868 -0.060 0.000 0.986 2051 T HN -0.001 nan 8.240 nan 0.000 0.523 2052 T N 3.669 118.176 114.554 -0.079 0.000 3.418 2052 T HA 0.394 4.744 4.350 0.000 0.000 0.315 2052 T C -2.602 172.021 174.700 -0.129 0.000 1.447 2052 T CA -0.788 61.278 62.100 -0.055 0.000 1.641 2052 T CB 0.347 69.203 68.868 -0.019 0.000 0.904 2052 T HN 0.601 nan 8.240 nan 0.000 0.640 2053 P HA 0.397 nan 4.420 nan 0.000 0.274 2053 P C -2.595 174.620 177.300 -0.143 0.000 1.231 2053 P CA -1.391 61.550 63.100 -0.265 0.000 0.790 2053 P CB -0.253 31.256 31.700 -0.318 0.000 0.951 2054 P HA -0.011 nan 4.420 nan 0.000 0.261 2054 P C 0.518 177.804 177.300 -0.023 0.000 1.173 2054 P CA 0.369 63.424 63.100 -0.075 0.000 0.760 2054 P CB 0.302 31.952 31.700 -0.085 0.000 0.783 2055 Q N 1.745 121.543 119.800 -0.003 0.000 2.291 2055 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 2055 Q C 1.027 177.040 176.000 0.022 0.000 0.976 2055 Q CA 1.294 57.111 55.803 0.023 0.000 0.875 2055 Q CB -0.126 28.625 28.738 0.021 0.000 0.927 2055 Q HN 0.609 nan 8.270 nan 0.000 0.450 2056 D N -0.559 119.846 120.400 0.009 0.000 2.340 2056 D HA -0.006 4.634 4.640 0.000 0.000 0.220 2056 D C -0.055 176.254 176.300 0.016 0.000 1.039 2056 D CA 0.258 54.264 54.000 0.010 0.000 0.866 2056 D CB 0.199 41.000 40.800 0.003 0.000 0.913 2056 D HN -0.042 nan 8.370 nan 0.000 0.523 2057 D N 0.140 120.555 120.400 0.024 0.000 2.531 2057 D HA 0.208 4.849 4.640 0.000 0.000 0.244 2057 D C -0.214 176.125 176.300 0.066 0.000 1.090 2057 D CA -0.746 53.279 54.000 0.042 0.000 0.989 2057 D CB 1.771 42.599 40.800 0.046 0.000 1.433 2057 D HN -0.113 nan 8.370 nan 0.000 0.492 2058 R N 1.416 121.958 120.500 0.070 0.000 2.734 2058 R HA 0.037 4.377 4.340 0.000 0.000 0.266 2058 R C -0.564 175.822 176.300 0.143 0.000 1.044 2058 R CA 0.124 56.260 56.100 0.059 0.000 1.128 2058 R CB -0.156 30.124 30.300 -0.033 0.000 1.010 2058 R HN 0.479 nan 8.270 nan 0.000 0.461 2059 H N 3.693 122.771 119.070 0.014 0.000 2.661 2059 H HA 0.257 4.813 4.556 0.000 0.000 0.290 2059 H C 0.995 176.302 175.328 -0.035 0.000 1.082 2059 H CA -0.522 55.562 56.048 0.061 0.000 1.234 2059 H CB 0.521 30.304 29.762 0.034 0.000 1.387 2059 H HN 0.673 nan 8.280 nan 0.000 0.476 2060 I N 3.926 124.541 120.570 0.076 0.000 2.179 2060 I HA -0.277 3.893 4.170 0.000 0.000 0.242 2060 I C 2.080 178.275 176.117 0.130 0.000 1.088 2060 I CA 0.865 62.115 61.300 -0.083 0.000 1.357 2060 I CB 0.110 37.917 38.000 -0.321 0.000 1.051 2060 I HN 0.363 nan 8.210 nan 0.000 0.409 2061 V N 0.893 120.969 119.914 0.271 0.000 2.307 2061 V HA -0.223 3.897 4.120 0.000 0.000 0.245 2061 V C 2.072 178.297 176.094 0.218 0.000 1.045 2061 V CA 1.815 64.277 62.300 0.269 0.000 1.024 2061 V CB -0.864 31.062 31.823 0.172 0.000 0.651 2061 V HN 0.423 nan 8.190 nan 0.000 0.449 2062 N N 0.074 118.883 118.700 0.183 0.000 2.223 2062 N HA -0.108 4.633 4.740 0.000 0.000 0.185 2062 N C 1.933 177.424 175.510 -0.032 0.000 1.016 2062 N CA 0.977 53.977 53.050 -0.084 0.000 0.863 2062 N CB -0.389 37.812 38.487 -0.476 0.000 0.983 2062 N HN 0.377 nan 8.380 nan 0.000 0.429 2063 R N -0.369 120.092 120.500 -0.064 0.000 2.083 2063 R HA -0.113 4.227 4.340 0.000 0.000 0.237 2063 R C 2.042 178.279 176.300 -0.106 0.000 1.137 2063 R CA 1.268 57.223 56.100 -0.242 0.000 0.951 2063 R CB -0.421 29.488 30.300 -0.651 0.000 0.851 2063 R HN 0.382 nan 8.270 nan 0.000 0.434 2064 W N 0.279 121.563 121.300 -0.026 0.000 2.355 2064 W HA -0.171 4.489 4.660 0.000 0.000 0.309 2064 W C 2.531 179.061 176.519 0.017 0.000 1.206 2064 W CA 0.987 58.405 57.345 0.121 0.000 1.284 2064 W CB -0.281 29.310 29.460 0.218 0.000 1.145 2064 W HN 0.208 nan 8.180 nan 0.000 0.502 2065 A N 0.492 123.424 122.820 0.188 0.000 1.908 2065 A HA -0.267 4.053 4.320 0.000 0.000 0.218 2065 A C 1.700 179.338 177.584 0.090 0.000 1.181 2065 A CA 2.063 54.109 52.037 0.015 0.000 0.627 2065 A CB -0.856 18.058 19.000 -0.144 0.000 0.818 2065 A HN 0.420 nan 8.150 nan 0.000 0.445 2066 E N -0.785 119.475 120.200 0.100 0.000 2.031 2066 E HA -0.205 4.145 4.350 0.000 0.000 0.193 2066 E C 1.990 178.678 176.600 0.148 0.000 0.994 2066 E CA 1.271 57.730 56.400 0.098 0.000 0.800 2066 E CB -0.340 29.401 29.700 0.069 0.000 0.752 2066 E HN 0.477 nan 8.360 nan 0.000 0.447 2067 L N 1.234 122.595 121.223 0.231 0.000 2.012 2067 L HA -0.190 4.150 4.340 0.000 0.000 0.210 2067 L C 2.313 179.363 176.870 0.301 0.000 1.073 2067 L CA 2.088 57.118 54.840 0.317 0.000 0.748 2067 L CB -0.704 41.568 42.059 0.354 0.000 0.891 2067 L HN 0.082 nan 8.230 nan 0.000 0.431 2068 A N -0.862 122.098 122.820 0.233 0.000 1.917 2068 A HA -0.308 4.012 4.320 0.000 0.000 0.219 2068 A C 2.238 179.886 177.584 0.106 0.000 1.182 2068 A CA 2.019 54.137 52.037 0.135 0.000 0.633 2068 A CB -0.797 18.201 19.000 -0.002 0.000 0.819 2068 A HN 0.575 nan 8.150 nan 0.000 0.448 2069 E N -0.242 120.012 120.200 0.091 0.000 2.017 2069 E HA -0.241 4.109 4.350 0.000 0.000 0.193 2069 E C 2.218 178.836 176.600 0.029 0.000 0.997 2069 E CA 1.943 58.377 56.400 0.057 0.000 0.804 2069 E CB -0.463 29.270 29.700 0.055 0.000 0.757 2069 E HN 0.672 nan 8.360 nan 0.000 0.448 2070 Q N -1.239 118.572 119.800 0.019 0.000 2.061 2070 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 2070 Q C 0.998 176.850 176.000 -0.245 0.000 0.984 2070 Q CA 1.756 57.475 55.803 -0.141 0.000 0.846 2070 Q CB -0.101 28.516 28.738 -0.202 0.000 0.902 2070 Q HN 0.459 nan 8.270 nan 0.000 0.421 2071 Y N 0.249 120.569 120.300 0.034 0.000 2.524 2071 Y HA 0.225 4.775 4.550 0.000 0.000 0.266 2071 Y C -0.421 175.497 175.900 0.029 0.000 1.180 2071 Y CA -0.133 57.987 58.100 0.033 0.000 1.244 2071 Y CB 0.506 38.990 38.460 0.042 0.000 1.125 2071 Y HN 0.119 nan 8.280 nan 0.000 0.524 2072 E N 0.949 121.222 120.200 0.122 0.000 2.210 2072 E HA -0.224 4.126 4.350 0.000 0.000 0.201 2072 E C -0.856 175.786 176.600 0.069 0.000 1.339 2072 E CA 0.077 56.520 56.400 0.072 0.000 0.699 2072 E CB -1.453 28.277 29.700 0.049 0.000 1.126 2072 E HN 0.477 nan 8.360 nan 0.000 0.355 2073 L N 0.543 121.812 121.223 0.077 0.000 2.371 2073 L HA 0.261 4.601 4.340 0.000 0.000 0.272 2073 L C 0.661 177.512 176.870 -0.031 0.000 1.124 2073 L CA -0.474 54.391 54.840 0.042 0.000 0.816 2073 L CB 0.525 42.633 42.059 0.082 0.000 1.129 2073 L HN 0.041 nan 8.230 nan 0.000 0.448 2074 D N 3.832 124.192 120.400 -0.067 0.000 2.411 2074 D HA 0.271 4.911 4.640 0.000 0.000 0.225 2074 D C -0.560 175.692 176.300 -0.081 0.000 1.156 2074 D CA -0.052 53.890 54.000 -0.097 0.000 0.874 2074 D CB 0.532 41.229 40.800 -0.171 0.000 1.034 2074 D HN 0.262 nan 8.370 nan 0.000 0.502 2075 M N 3.704 123.244 119.600 -0.100 0.000 2.061 2075 M HA 0.304 4.784 4.480 0.000 0.000 0.346 2075 M C -0.774 175.543 176.300 0.030 0.000 1.112 2075 M CA -0.926 54.334 55.300 -0.067 0.000 1.021 2075 M CB 1.660 34.055 32.600 -0.342 0.000 1.530 2075 M HN 0.040 nan 8.290 nan 0.000 0.437 2076 V N 4.189 124.148 119.914 0.075 0.000 2.630 2076 V HA 0.536 4.656 4.120 0.000 0.000 0.305 2076 V C -0.199 175.804 176.094 -0.152 0.000 1.046 2076 V CA -0.746 61.547 62.300 -0.011 0.000 0.934 2076 V CB 2.362 34.208 31.823 0.038 0.000 1.003 2076 V HN 0.574 nan 8.190 nan 0.000 0.451 2077 V N 2.980 122.789 119.914 -0.175 0.000 2.443 2077 V HA 0.232 4.352 4.120 0.000 0.000 0.293 2077 V C 0.092 176.064 176.094 -0.204 0.000 1.021 2077 V CA -0.660 61.515 62.300 -0.208 0.000 0.848 2077 V CB 1.538 33.298 31.823 -0.105 0.000 0.998 2077 V HN 1.090 nan 8.190 nan 0.000 0.424 2078 C N 5.303 124.449 119.300 -0.256 0.000 2.592 2078 C HA 0.144 4.604 4.460 0.000 0.000 0.408 2078 C C 2.137 177.181 174.990 0.090 0.000 1.436 2078 C CA 0.837 59.909 59.018 0.090 0.000 1.595 2078 C CB -0.047 27.943 27.740 0.417 0.000 2.487 2078 C HN 0.885 nan 8.230 nan 0.000 0.610 2079 V N 6.593 126.564 119.914 0.095 0.000 2.332 2079 V HA -0.135 3.985 4.120 0.000 0.000 0.248 2079 V C 2.410 178.545 176.094 0.069 0.000 1.055 2079 V CA 2.901 65.240 62.300 0.065 0.000 1.038 2079 V CB -0.806 31.055 31.823 0.064 0.000 0.651 2079 V HN 1.081 nan 8.190 nan 0.000 0.450 2080 A N -0.454 122.428 122.820 0.103 0.000 1.930 2080 A HA 0.016 4.336 4.320 0.000 0.000 0.217 2080 A C 2.381 180.007 177.584 0.069 0.000 1.175 2080 A CA 2.016 54.107 52.037 0.090 0.000 0.627 2080 A CB -0.882 18.189 19.000 0.118 0.000 0.815 2080 A HN 0.831 nan 8.150 nan 0.000 0.443 2081 A N -0.266 122.606 122.820 0.087 0.000 1.929 2081 A HA 0.270 4.590 4.320 0.000 0.000 0.216 2081 A C 2.451 180.034 177.584 -0.002 0.000 1.176 2081 A CA 1.712 53.753 52.037 0.007 0.000 0.628 2081 A CB -0.844 18.141 19.000 -0.026 0.000 0.816 2081 A HN 0.946 nan 8.150 nan 0.000 0.444 2082 A N -0.500 122.326 122.820 0.009 0.000 1.898 2082 A HA -0.202 4.118 4.320 0.000 0.000 0.216 2082 A C 2.097 179.676 177.584 -0.009 0.000 1.181 2082 A CA 1.610 53.639 52.037 -0.013 0.000 0.620 2082 A CB -0.562 18.427 19.000 -0.017 0.000 0.819 2082 A HN 0.626 nan 8.150 nan 0.000 0.442 2083 Q N -1.164 118.640 119.800 0.006 0.000 2.170 2083 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 2083 Q C 2.309 178.311 176.000 0.003 0.000 0.976 2083 Q CA 1.363 57.169 55.803 0.006 0.000 0.858 2083 Q CB -0.104 28.643 28.738 0.016 0.000 0.907 2083 Q HN 0.625 nan 8.270 nan 0.000 0.433 2084 R N 0.232 120.733 120.500 0.003 0.000 2.119 2084 R HA 0.018 4.358 4.340 0.000 0.000 0.222 2084 R C 1.696 177.992 176.300 -0.006 0.000 1.088 2084 R CA 0.855 56.955 56.100 -0.000 0.000 0.984 2084 R CB 0.296 30.595 30.300 -0.002 0.000 0.884 2084 R HN 0.082 nan 8.270 nan 0.000 0.447 2085 R N -1.615 118.878 120.500 -0.012 0.000 2.308 2085 R HA 0.194 4.534 4.340 0.000 0.000 0.202 2085 R C 0.488 176.777 176.300 -0.019 0.000 0.898 2085 R CA 0.601 56.692 56.100 -0.015 0.000 1.046 2085 R CB 1.157 31.446 30.300 -0.019 0.000 1.026 2085 R HN 0.311 nan 8.270 nan 0.000 0.512 2086 G N 1.515 110.303 108.800 -0.020 0.000 2.167 2086 G HA2 -0.151 3.809 3.960 0.000 0.000 0.194 2086 G HA3 -0.151 3.809 3.960 0.000 0.000 0.194 2086 G C -0.303 174.576 174.900 -0.035 0.000 1.027 2086 G CA -0.676 44.410 45.100 -0.023 0.000 0.717 2086 G HN 0.063 nan 8.290 nan 0.000 0.501 2087 I N 1.303 121.847 120.570 -0.043 0.000 2.307 2087 I HA 0.482 4.652 4.170 0.000 0.000 0.289 2087 I C 0.355 176.447 176.117 -0.042 0.000 1.021 2087 I CA -0.959 60.304 61.300 -0.061 0.000 1.224 2087 I CB 1.153 39.098 38.000 -0.092 0.000 1.376 2087 I HN -0.071 nan 8.210 nan 0.000 0.470 2088 V N 6.578 126.471 119.914 -0.036 0.000 2.604 2088 V HA 0.436 4.556 4.120 0.000 0.000 0.305 2088 V C -0.182 175.902 176.094 -0.017 0.000 1.043 2088 V CA -0.703 61.584 62.300 -0.021 0.000 0.888 2088 V CB 2.275 34.089 31.823 -0.016 0.000 0.995 2088 V HN 0.761 nan 8.190 nan 0.000 0.429 2089 D N 2.190 122.585 120.400 -0.008 0.000 2.650 2089 D HA 0.306 4.946 4.640 0.000 0.000 0.255 2089 D C 0.938 177.238 176.300 0.000 0.000 1.135 2089 D CA -0.648 53.351 54.000 -0.002 0.000 1.099 2089 D CB 0.926 41.731 40.800 0.008 0.000 1.273 2089 D HN 0.320 nan 8.370 nan 0.000 0.628 2090 E N -0.070 120.132 120.200 0.003 0.000 2.033 2090 E HA -0.119 4.231 4.350 0.000 0.000 0.199 2090 E C 2.077 178.680 176.600 0.004 0.000 1.011 2090 E CA 2.487 58.888 56.400 0.003 0.000 0.815 2090 E CB -1.003 28.699 29.700 0.004 0.000 0.755 2090 E HN 0.617 nan 8.360 nan 0.000 0.451 2091 G N 0.649 109.454 108.800 0.008 0.000 2.514 2091 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 2091 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 2091 G C 1.457 176.361 174.900 0.008 0.000 1.198 2091 G CA 1.087 46.193 45.100 0.009 0.000 0.780 2091 G HN 0.254 nan 8.290 nan 0.000 0.565 2092 E N 0.921 121.125 120.200 0.007 0.000 2.049 2092 E HA -0.206 4.144 4.350 0.000 0.000 0.198 2092 E C 2.998 179.600 176.600 0.003 0.000 1.007 2092 E CA 1.251 57.655 56.400 0.006 0.000 0.809 2092 E CB -0.801 28.901 29.700 0.004 0.000 0.749 2092 E HN 0.357 nan 8.360 nan 0.000 0.450 2093 A N 1.135 123.955 122.820 0.001 0.000 1.892 2093 A HA -0.260 4.060 4.320 0.000 0.000 0.218 2093 A C 2.448 180.033 177.584 0.001 0.000 1.188 2093 A CA 2.544 54.581 52.037 -0.000 0.000 0.631 2093 A CB -0.849 18.150 19.000 -0.002 0.000 0.822 2093 A HN 0.305 nan 8.150 nan 0.000 0.447 2094 S N -0.439 115.263 115.700 0.003 0.000 2.348 2094 S HA -0.206 4.264 4.470 0.000 0.000 0.221 2094 S C 2.195 176.797 174.600 0.004 0.000 1.033 2094 S CA 1.522 59.724 58.200 0.003 0.000 1.010 2094 S CB -0.370 62.833 63.200 0.004 0.000 0.891 2094 S HN 0.642 nan 8.310 nan 0.000 0.442 2095 R N 0.898 121.401 120.500 0.006 0.000 2.096 2095 R HA 0.035 4.375 4.340 0.000 0.000 0.235 2095 R C 1.881 178.185 176.300 0.006 0.000 1.127 2095 R CA 1.827 57.931 56.100 0.007 0.000 0.968 2095 R CB -0.554 29.752 30.300 0.009 0.000 0.861 2095 R HN 0.588 nan 8.270 nan 0.000 0.440 2096 N N -0.490 118.213 118.700 0.005 0.000 2.373 2096 N HA 0.070 4.810 4.740 0.000 0.000 0.181 2096 N C 0.231 175.743 175.510 0.003 0.000 1.082 2096 N CA 0.253 53.306 53.050 0.005 0.000 0.885 2096 N CB 0.963 39.452 38.487 0.004 0.000 0.977 2096 N HN 0.291 nan 8.380 nan 0.000 0.462 2097 G N 1.877 110.679 108.800 0.002 0.000 2.326 2097 G HA2 -0.241 3.719 3.960 0.000 0.000 0.286 2097 G HA3 -0.241 3.719 3.960 0.000 0.000 0.286 2097 G C -0.512 174.388 174.900 0.000 0.000 1.096 2097 G CA -0.102 44.999 45.100 0.001 0.000 1.003 2097 G HN 0.107 nan 8.290 nan 0.000 0.503 2098 K N 0.092 120.491 120.400 -0.001 0.000 2.123 2098 K HA 0.374 4.694 4.320 0.000 0.000 0.259 2098 K C 0.759 177.357 176.600 -0.003 0.000 0.960 2098 K CA -0.145 56.141 56.287 -0.003 0.000 0.872 2098 K CB 1.434 33.932 32.500 -0.004 0.000 1.079 2098 K HN 0.337 nan 8.250 nan 0.000 0.440 2099 D N -0.492 119.906 120.400 -0.004 0.000 2.328 2099 D HA 0.175 4.815 4.640 0.000 0.000 0.226 2099 D C 0.001 176.298 176.300 -0.005 0.000 1.066 2099 D CA -0.236 53.762 54.000 -0.004 0.000 0.861 2099 D CB 0.388 41.185 40.800 -0.004 0.000 0.912 2099 D HN 0.481 nan 8.370 nan 0.000 0.521 2100 A N -0.589 122.227 122.820 -0.006 0.000 2.566 2100 A HA 0.690 5.010 4.320 0.000 0.000 0.290 2100 A C -0.648 176.931 177.584 -0.009 0.000 1.071 2100 A CA -0.516 51.516 52.037 -0.008 0.000 0.658 2100 A CB 0.910 19.905 19.000 -0.009 0.000 1.285 2100 A HN 0.266 nan 8.150 nan 0.000 0.427 2101 T N -1.250 113.297 114.554 -0.011 0.000 2.916 2101 T HA 0.688 5.038 4.350 0.000 0.000 0.292 2101 T C -0.188 174.502 174.700 -0.017 0.000 1.064 2101 T CA -0.093 61.999 62.100 -0.014 0.000 1.011 2101 T CB 1.738 70.599 68.868 -0.012 0.000 1.152 2101 T HN 1.254 nan 8.240 nan 0.000 0.510 2102 N N 0.270 118.956 118.700 -0.023 0.000 2.036 2102 N HA 0.111 4.851 4.740 0.000 0.000 0.228 2102 N C -0.098 175.391 175.510 -0.035 0.000 1.368 2102 N CA -0.428 52.606 53.050 -0.027 0.000 0.846 2102 N CB 0.015 38.483 38.487 -0.031 0.000 1.145 2102 N HN 0.736 nan 8.380 nan 0.000 0.502 2103 I N 2.009 122.559 120.570 -0.034 0.000 2.696 2103 I HA 0.029 4.199 4.170 0.000 0.000 0.284 2103 I C 0.269 176.401 176.117 0.025 0.000 1.129 2103 I CA -0.309 60.969 61.300 -0.037 0.000 1.410 2103 I CB 0.711 38.697 38.000 -0.023 0.000 1.399 2103 I HN 0.151 nan 8.210 nan 0.000 0.579 2104 H N 8.802 127.838 119.070 -0.056 0.000 2.610 2104 H HA 0.228 4.784 4.556 0.000 0.000 0.336 2104 H C -1.895 173.529 175.328 0.160 0.000 1.087 2104 H CA -1.918 54.172 56.048 0.069 0.000 1.405 2104 H CB 1.613 31.453 29.762 0.130 0.000 1.460 2104 H HN 0.419 nan 8.280 nan 0.000 0.538 2105 P HA -0.154 nan 4.420 nan 0.000 0.221 2105 P C 0.933 178.361 177.300 0.215 0.000 1.145 2105 P CA 0.920 64.061 63.100 0.068 0.000 0.795 2105 P CB 0.441 32.096 31.700 -0.075 0.000 0.775 2106 K N -0.995 119.716 120.400 0.518 0.000 2.487 2106 K HA 0.129 4.449 4.320 0.000 0.000 0.192 2106 K C 0.370 176.963 176.600 -0.011 0.000 1.027 2106 K CA 0.076 56.516 56.287 0.256 0.000 1.054 2106 K CB -0.262 32.366 32.500 0.214 0.000 0.824 2106 K HN 0.221 nan 8.250 nan 0.000 0.510 2107 F N 0.939 120.936 119.950 0.077 0.000 2.538 2107 F HA 0.406 4.933 4.527 0.000 0.000 0.325 2107 F C 0.535 176.326 175.800 -0.015 0.000 1.066 2107 F CA -1.190 56.796 58.000 -0.024 0.000 0.946 2107 F CB 1.279 40.203 39.000 -0.127 0.000 1.199 2107 F HN -0.192 nan 8.300 nan 0.000 0.473 2108 R N 2.349 122.933 120.500 0.139 0.000 2.686 2108 R HA 0.730 5.070 4.340 0.000 0.000 0.283 2108 R C -1.616 174.716 176.300 0.054 0.000 0.978 2108 R CA -0.668 55.479 56.100 0.078 0.000 0.897 2108 R CB 1.610 31.938 30.300 0.047 0.000 1.192 2108 R HN 0.678 nan 8.270 nan 0.000 0.457 2109 I N 1.878 122.470 120.570 0.038 0.000 2.519 2109 I HA 0.266 4.436 4.170 0.000 0.000 0.287 2109 I C 0.278 176.419 176.117 0.041 0.000 1.047 2109 I CA 0.010 61.324 61.300 0.023 0.000 1.381 2109 I CB 1.650 39.661 38.000 0.018 0.000 1.417 2109 I HN 0.802 nan 8.210 nan 0.000 0.540 2110 S N 2.690 118.424 115.700 0.056 0.000 2.661 2110 S HA 0.626 5.096 4.470 0.000 0.000 0.268 2110 S C -0.515 174.169 174.600 0.140 0.000 1.162 2110 S CA -0.380 57.876 58.200 0.094 0.000 0.817 2110 S CB 1.381 64.650 63.200 0.115 0.000 1.141 2110 S HN 0.786 nan 8.310 nan 0.000 0.477 2111 G N 0.795 109.679 108.800 0.141 0.000 2.537 2111 G HA2 0.442 4.402 3.960 0.000 0.000 0.273 2111 G HA3 0.442 4.402 3.960 0.000 0.000 0.273 2111 G C 0.672 175.683 174.900 0.185 0.000 1.189 2111 G CA -0.485 44.697 45.100 0.138 0.000 0.881 2111 G HN 0.600 nan 8.290 nan 0.000 0.535 2112 L N 1.957 123.248 121.223 0.113 0.000 2.187 2112 L HA 0.008 4.348 4.340 0.000 0.000 0.213 2112 L C 2.813 179.570 176.870 -0.188 0.000 1.100 2112 L CA 2.270 57.086 54.840 -0.040 0.000 0.765 2112 L CB -0.928 41.072 42.059 -0.098 0.000 0.904 2112 L HN 0.658 nan 8.230 nan 0.000 0.437 2113 G N -1.488 107.266 108.800 -0.077 0.000 2.475 2113 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 2113 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 2113 G C 1.403 176.246 174.900 -0.094 0.000 1.125 2113 G CA 0.493 45.543 45.100 -0.084 0.000 0.755 2113 G HN 0.416 nan 8.290 nan 0.000 0.565 2114 Q N -0.460 119.319 119.800 -0.034 0.000 2.226 2114 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 2114 Q C 2.526 178.442 176.000 -0.140 0.000 0.975 2114 Q CA 0.845 56.667 55.803 0.031 0.000 0.866 2114 Q CB -0.354 28.526 28.738 0.235 0.000 0.915 2114 Q HN 0.562 nan 8.270 nan 0.000 0.440 2115 L N -0.395 120.450 121.223 -0.629 0.000 2.023 2115 L HA -0.080 4.260 4.340 0.000 0.000 0.205 2115 L C 2.139 178.772 176.870 -0.394 0.000 1.073 2115 L CA 1.294 55.604 54.840 -0.884 0.000 0.745 2115 L CB -0.681 40.386 42.059 -1.654 0.000 0.900 2115 L HN -0.096 nan 8.230 nan 0.000 0.435 2116 V N 0.122 119.838 119.914 -0.329 0.000 2.295 2116 V HA -0.248 3.872 4.120 0.000 0.000 0.246 2116 V C 2.753 178.775 176.094 -0.120 0.000 1.049 2116 V CA 1.905 64.087 62.300 -0.197 0.000 1.024 2116 V CB -0.856 30.872 31.823 -0.159 0.000 0.648 2116 V HN 0.530 nan 8.190 nan 0.000 0.447 2117 E N 0.417 120.569 120.200 -0.081 0.000 2.114 2117 E HA -0.280 4.070 4.350 0.000 0.000 0.199 2117 E C 2.285 178.905 176.600 0.033 0.000 1.008 2117 E CA 1.902 58.300 56.400 -0.003 0.000 0.810 2117 E CB -0.273 29.463 29.700 0.060 0.000 0.739 2117 E HN 0.560 nan 8.360 nan 0.000 0.456 2118 A N 0.971 123.845 122.820 0.090 0.000 1.898 2118 A HA -0.040 4.280 4.320 0.000 0.000 0.216 2118 A C 2.452 180.023 177.584 -0.022 0.000 1.181 2118 A CA 2.108 54.259 52.037 0.190 0.000 0.620 2118 A CB -0.719 18.433 19.000 0.253 0.000 0.819 2118 A HN 0.327 nan 8.150 nan 0.000 0.442 2119 A N -0.082 122.701 122.820 -0.061 0.000 1.948 2119 A HA -0.148 4.172 4.320 0.000 0.000 0.220 2119 A C 2.094 179.607 177.584 -0.119 0.000 1.177 2119 A CA 1.724 53.708 52.037 -0.089 0.000 0.636 2119 A CB -0.607 18.331 19.000 -0.104 0.000 0.815 2119 A HN 0.535 nan 8.150 nan 0.000 0.449 2120 I N -1.183 119.307 120.570 -0.132 0.000 2.333 2120 I HA -0.173 3.997 4.170 0.000 0.000 0.246 2120 I C 2.553 178.539 176.117 -0.217 0.000 1.106 2120 I CA 0.831 62.043 61.300 -0.146 0.000 1.411 2120 I CB -0.293 37.636 38.000 -0.118 0.000 1.082 2120 I HN 0.285 nan 8.210 nan 0.000 0.420 2121 Q N 1.012 120.604 119.800 -0.348 0.000 2.123 2121 Q HA 0.126 4.466 4.340 0.000 0.000 0.199 2121 Q C 1.017 176.717 176.000 -0.499 0.000 0.966 2121 Q CA 0.688 56.153 55.803 -0.564 0.000 0.845 2121 Q CB -0.311 27.684 28.738 -1.237 0.000 0.907 2121 Q HN 0.431 nan 8.270 nan 0.000 0.439 2122 A N 1.360 123.944 122.820 -0.393 0.000 2.322 2122 A HA 0.132 4.452 4.320 0.000 0.000 0.269 2122 A C 0.534 177.997 177.584 -0.201 0.000 1.094 2122 A CA -0.382 51.515 52.037 -0.234 0.000 0.807 2122 A CB 0.423 19.375 19.000 -0.080 0.000 1.047 2122 A HN 0.051 nan 8.150 nan 0.000 0.487 2123 D N 0.398 120.658 120.400 -0.233 0.000 2.183 2123 D HA -0.013 4.627 4.640 0.000 0.000 0.203 2123 D C 0.207 176.374 176.300 -0.222 0.000 0.969 2123 D CA 1.170 55.029 54.000 -0.234 0.000 0.842 2123 D CB 0.207 40.837 40.800 -0.285 0.000 0.957 2123 D HN 0.363 nan 8.370 nan 0.000 0.484 2124 R N 0.340 120.685 120.500 -0.258 0.000 2.686 2124 R HA 0.422 4.762 4.340 0.000 0.000 0.283 2124 R C -1.019 175.291 176.300 0.016 0.000 0.978 2124 R CA -0.905 55.121 56.100 -0.123 0.000 0.897 2124 R CB 2.113 32.345 30.300 -0.115 0.000 1.192 2124 R HN -0.026 nan 8.270 nan 0.000 0.457 2125 L N 2.629 123.856 121.223 0.007 0.000 2.295 2125 L HA 0.401 4.741 4.340 0.000 0.000 0.281 2125 L C -1.167 175.682 176.870 -0.036 0.000 1.018 2125 L CA -0.543 54.300 54.840 0.006 0.000 0.841 2125 L CB 1.554 43.590 42.059 -0.040 0.000 1.218 2125 L HN 0.308 nan 8.230 nan 0.000 0.424 2126 V N 5.971 125.856 119.914 -0.048 0.000 2.370 2126 V HA 0.470 4.590 4.120 0.000 0.000 0.279 2126 V C -0.026 175.869 176.094 -0.331 0.000 1.029 2126 V CA -0.635 61.497 62.300 -0.280 0.000 0.870 2126 V CB 1.493 33.014 31.823 -0.504 0.000 0.984 2126 V HN 0.499 nan 8.190 nan 0.000 0.451 2127 V N 5.664 125.333 119.914 -0.408 0.000 2.427 2127 V HA 0.516 4.636 4.120 0.000 0.000 0.286 2127 V C -0.590 175.182 176.094 -0.536 0.000 1.034 2127 V CA -0.420 61.703 62.300 -0.295 0.000 0.893 2127 V CB 1.429 33.166 31.823 -0.143 0.000 0.982 2127 V HN 0.675 nan 8.190 nan 0.000 0.452 2128 F N 3.071 122.995 119.950 -0.043 0.000 2.427 2128 F HA 0.794 5.321 4.527 0.000 0.000 0.348 2128 F C 0.742 176.549 175.800 0.012 0.000 1.125 2128 F CA -0.123 57.867 58.000 -0.017 0.000 0.989 2128 F CB 1.932 40.935 39.000 0.005 0.000 1.165 2128 F HN 0.676 nan 8.300 nan 0.000 0.442 2129 G N 1.626 110.496 108.800 0.117 0.000 3.085 2129 G HA2 0.285 4.245 3.960 0.000 0.000 0.264 2129 G HA3 0.285 4.245 3.960 0.000 0.000 0.264 2129 G C -1.634 173.270 174.900 0.007 0.000 1.206 2129 G CA -0.387 44.745 45.100 0.054 0.000 0.809 2129 G HN 0.353 nan 8.290 nan 0.000 0.592 2130 D N 0.000 120.352 120.400 -0.081 0.000 6.856 2130 D HA 0.000 4.640 4.640 0.000 0.000 0.175 2130 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 2130 D CB 0.000 40.675 40.800 -0.209 0.000 0.688 2130 D HN 0.000 nan 8.370 nan 0.000 0.683