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 1g5u_1_B DATA FIRST_RESID 2002 DATA SEQUENCE SWQTYVDDHL MCDIDGHRLT AAAIIGHDGS VWAQSSSFPQ FKSDEVAAVM DATA SEQUENCE KDFDEPGSLA PTGLHLGGTK YMVIQGEPGA VIRGKKGSGG ITVKRTGQAL DATA SEQUENCE IIGIYDEPLT PGQCNMIVER LGDYLLDQGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2002 S C 0.000 174.417 174.600 -0.304 0.000 1.055 2002 S CA 0.000 57.963 58.200 -0.395 0.000 1.107 2002 S CB 0.000 62.739 63.200 -0.768 0.000 0.593 2003 W N 2.091 123.344 121.300 -0.078 0.000 2.350 2003 W HA 0.077 4.734 4.660 -0.005 0.000 0.289 2003 W C 1.937 178.511 176.519 0.091 0.000 1.215 2003 W CA 1.063 58.431 57.345 0.039 0.000 1.236 2003 W CB -0.074 29.438 29.460 0.086 0.000 1.130 2003 W HN 0.375 nan 8.180 nan 0.000 0.541 2004 Q N 0.152 120.113 119.800 0.268 0.000 2.265 2004 Q HA 0.005 4.341 4.340 -0.006 0.000 0.217 2004 Q C 1.504 177.576 176.000 0.120 0.000 0.916 2004 Q CA 1.285 57.194 55.803 0.177 0.000 0.948 2004 Q CB -0.068 28.747 28.738 0.129 0.000 1.020 2004 Q HN 0.242 nan 8.270 nan 0.000 0.462 2005 T N -4.200 110.437 114.554 0.139 0.000 3.254 2005 T HA 0.006 4.352 4.350 -0.006 0.000 0.267 2005 T C 0.943 175.683 174.700 0.066 0.000 0.946 2005 T CA -0.110 62.030 62.100 0.066 0.000 0.991 2005 T CB -0.526 68.365 68.868 0.039 0.000 1.205 2005 T HN 0.143 nan 8.240 nan 0.000 0.494 2006 Y N 1.749 122.030 120.300 -0.032 0.000 2.651 2006 Y HA 0.207 4.754 4.550 -0.005 0.000 0.293 2006 Y C 2.146 178.125 175.900 0.132 0.000 1.151 2006 Y CA 0.232 58.366 58.100 0.057 0.000 1.362 2006 Y CB -0.068 38.548 38.460 0.261 0.000 0.973 2006 Y HN 0.224 nan 8.280 nan 0.000 0.561 2007 V N -1.415 118.633 119.914 0.224 0.000 3.058 2007 V HA -0.026 4.090 4.120 -0.006 0.000 0.233 2007 V C 1.095 177.252 176.094 0.106 0.000 1.255 2007 V CA 0.910 63.306 62.300 0.161 0.000 1.267 2007 V CB 0.207 32.120 31.823 0.150 0.000 1.049 2007 V HN 0.067 nan 8.190 nan 0.000 0.486 2008 D N 0.147 120.599 120.400 0.086 0.000 2.340 2008 D HA 0.014 4.651 4.640 -0.006 0.000 0.220 2008 D C 0.644 176.969 176.300 0.042 0.000 1.039 2008 D CA 0.610 54.649 54.000 0.066 0.000 0.866 2008 D CB 0.319 41.157 40.800 0.063 0.000 0.913 2008 D HN 0.412 nan 8.370 nan 0.000 0.523 2009 D N -1.580 118.821 120.400 0.002 0.000 2.479 2009 D HA 0.118 4.754 4.640 -0.006 0.000 0.216 2009 D C 1.227 177.575 176.300 0.081 0.000 1.110 2009 D CA 0.262 54.246 54.000 -0.026 0.000 0.841 2009 D CB 0.592 41.308 40.800 -0.140 0.000 1.040 2009 D HN 0.290 nan 8.370 nan 0.000 0.505 2010 H N -1.004 118.074 119.070 0.013 0.000 2.179 2010 H HA 0.298 4.850 4.556 -0.006 0.000 0.246 2010 H C 1.433 176.760 175.328 -0.002 0.000 0.904 2010 H CA -0.135 55.898 56.048 -0.024 0.000 1.113 2010 H CB 0.935 30.654 29.762 -0.072 0.000 1.396 2010 H HN -0.156 nan 8.280 nan 0.000 0.484 2011 L N 1.141 122.467 121.223 0.172 0.000 2.450 2011 L HA -0.013 4.324 4.340 -0.006 0.000 0.224 2011 L C 0.148 177.072 176.870 0.089 0.000 1.149 2011 L CA 0.889 55.791 54.840 0.105 0.000 0.816 2011 L CB 0.168 42.283 42.059 0.092 0.000 0.932 2011 L HN 0.376 nan 8.230 nan 0.000 0.449 2012 M N -0.338 119.317 119.600 0.093 0.000 2.850 2012 M HA 0.199 4.675 4.480 -0.006 0.000 0.288 2012 M C -0.538 175.808 176.300 0.076 0.000 1.450 2012 M CA -0.345 55.006 55.300 0.084 0.000 0.555 2012 M CB 0.579 33.231 32.600 0.086 0.000 1.507 2012 M HN 0.070 nan 8.290 nan 0.000 0.415 2013 C N -2.152 117.190 119.300 0.070 0.000 2.380 2013 C HA 0.661 5.117 4.460 -0.006 0.000 0.393 2013 C C 0.821 175.842 174.990 0.052 0.000 1.284 2013 C CA -0.586 58.466 59.018 0.057 0.000 2.033 2013 C CB 0.845 28.614 27.740 0.050 0.000 2.165 2013 C HN 0.565 nan 8.230 nan 0.000 0.540 2014 D N 1.275 121.695 120.400 0.033 0.000 3.060 2014 D HA 0.234 4.870 4.640 -0.006 0.000 0.245 2014 D C 0.803 177.099 176.300 -0.006 0.000 1.274 2014 D CA -0.128 53.882 54.000 0.017 0.000 0.864 2014 D CB -0.457 40.341 40.800 -0.004 0.000 1.073 2014 D HN 0.614 nan 8.370 nan 0.000 0.473 2015 I N -2.310 118.275 120.570 0.025 0.000 2.906 2015 I HA -0.052 4.115 4.170 -0.006 0.000 0.302 2015 I C 1.170 177.262 176.117 -0.041 0.000 1.220 2015 I CA -0.125 61.184 61.300 0.015 0.000 1.441 2015 I CB 0.483 38.514 38.000 0.051 0.000 1.336 2015 I HN 0.028 nan 8.210 nan 0.000 0.565 2016 D N 4.893 125.251 120.400 -0.070 0.000 4.539 2016 D HA -0.267 4.369 4.640 -0.006 0.000 0.229 2016 D C 0.977 177.118 176.300 -0.265 0.000 0.808 2016 D CA 2.860 56.775 54.000 -0.142 0.000 1.904 2016 D CB -1.480 39.254 40.800 -0.111 0.000 1.096 2016 D HN 1.208 nan 8.370 nan 0.000 0.404 2017 G N -1.241 107.222 108.800 -0.562 0.000 5.068 2017 G HA2 0.404 4.360 3.960 -0.006 0.000 0.218 2017 G HA3 0.404 4.360 3.960 -0.006 0.000 0.218 2017 G C -1.151 173.479 174.900 -0.450 0.000 0.891 2017 G CA 0.234 45.060 45.100 -0.456 0.000 0.776 2017 G HN 0.805 nan 8.290 nan 0.000 0.284 2018 H N -0.987 118.094 119.070 0.019 0.000 3.083 2018 H HA 0.605 5.157 4.556 -0.007 0.000 0.339 2018 H C 0.162 175.510 175.328 0.034 0.000 1.020 2018 H CA -1.218 54.848 56.048 0.029 0.000 1.360 2018 H CB 0.443 30.225 29.762 0.034 0.000 1.811 2018 H HN 0.082 nan 8.280 nan 0.000 0.493 2019 R N 0.999 121.599 120.500 0.168 0.000 3.073 2019 R HA 0.198 4.534 4.340 -0.006 0.000 0.290 2019 R C 0.577 176.955 176.300 0.129 0.000 1.130 2019 R CA -0.497 55.678 56.100 0.124 0.000 1.186 2019 R CB 0.612 30.971 30.300 0.098 0.000 1.166 2019 R HN 0.522 nan 8.270 nan 0.000 0.563 2020 L N -1.113 120.177 121.223 0.112 0.000 2.822 2020 L HA 0.105 4.441 4.340 -0.006 0.000 0.153 2020 L C 1.019 177.967 176.870 0.130 0.000 1.695 2020 L CA 0.449 55.362 54.840 0.121 0.000 2.336 2020 L CB 0.468 42.596 42.059 0.114 0.000 2.854 2020 L HN 0.721 nan 8.230 nan 0.000 0.610 2021 T N -1.502 113.139 114.554 0.144 0.000 3.254 2021 T HA 0.388 4.734 4.350 -0.006 0.000 0.267 2021 T C -0.448 174.340 174.700 0.147 0.000 0.946 2021 T CA 0.410 62.588 62.100 0.130 0.000 0.991 2021 T CB 0.875 69.814 68.868 0.120 0.000 1.205 2021 T HN 0.483 nan 8.240 nan 0.000 0.494 2022 A N 1.230 124.166 122.820 0.194 0.000 2.579 2022 A HA 0.805 5.122 4.320 -0.006 0.000 0.288 2022 A C -0.448 177.364 177.584 0.380 0.000 1.079 2022 A CA -0.475 51.737 52.037 0.293 0.000 0.889 2022 A CB 0.346 19.518 19.000 0.287 0.000 1.439 2022 A HN 0.563 nan 8.150 nan 0.000 0.399 2023 A N 1.295 124.245 122.820 0.217 0.000 2.252 2023 A HA 1.029 5.345 4.320 -0.006 0.000 0.305 2023 A C 0.349 177.804 177.584 -0.215 0.000 1.097 2023 A CA -0.024 52.051 52.037 0.064 0.000 0.849 2023 A CB 1.048 20.076 19.000 0.046 0.000 1.142 2023 A HN 2.673 nan 8.150 nan 0.000 0.499 2024 A N 0.226 122.797 122.820 -0.416 0.000 2.572 2024 A HA 0.538 4.854 4.320 -0.006 0.000 0.303 2024 A C -1.185 176.099 177.584 -0.500 0.000 1.059 2024 A CA -0.419 51.175 52.037 -0.738 0.000 0.788 2024 A CB 0.242 18.021 19.000 -2.036 0.000 1.282 2024 A HN 0.740 nan 8.150 nan 0.000 0.397 2025 I N 2.480 122.809 120.570 -0.402 0.000 2.404 2025 I HA 0.607 4.773 4.170 -0.006 0.000 0.293 2025 I C -0.826 174.931 176.117 -0.601 0.000 0.992 2025 I CA -0.632 60.402 61.300 -0.443 0.000 1.149 2025 I CB 1.627 39.418 38.000 -0.348 0.000 1.315 2025 I HN 0.542 nan 8.210 nan 0.000 0.446 2026 I N 3.613 123.755 120.570 -0.713 0.000 3.074 2026 I HA 0.565 4.731 4.170 -0.006 0.000 0.310 2026 I C 0.550 176.166 176.117 -0.836 0.000 1.153 2026 I CA -0.299 60.580 61.300 -0.702 0.000 0.993 2026 I CB 1.924 39.601 38.000 -0.539 0.000 1.237 2026 I HN 0.545 nan 8.210 nan 0.000 0.443 2027 G N -0.104 108.389 108.800 -0.511 0.000 2.537 2027 G HA2 0.246 4.202 3.960 -0.006 0.000 0.273 2027 G HA3 0.246 4.202 3.960 -0.006 0.000 0.273 2027 G C 0.026 174.886 174.900 -0.065 0.000 1.189 2027 G CA -0.196 44.796 45.100 -0.180 0.000 0.881 2027 G HN 0.701 nan 8.290 nan 0.000 0.535 2028 H N -0.903 118.086 119.070 -0.135 0.000 2.567 2028 H HA 0.044 4.597 4.556 -0.006 0.000 0.281 2028 H C 0.960 176.269 175.328 -0.032 0.000 1.055 2028 H CA 1.302 57.289 56.048 -0.102 0.000 1.185 2028 H CB 0.271 29.984 29.762 -0.082 0.000 1.325 2028 H HN 0.685 nan 8.280 nan 0.000 0.622 2029 D N -4.132 116.321 120.400 0.088 0.000 2.525 2029 D HA 0.186 4.822 4.640 -0.006 0.000 0.231 2029 D C 1.661 178.017 176.300 0.093 0.000 1.216 2029 D CA 0.447 54.502 54.000 0.092 0.000 0.813 2029 D CB 0.527 41.392 40.800 0.109 0.000 1.108 2029 D HN 0.117 nan 8.370 nan 0.000 0.524 2030 G N 0.828 109.643 108.800 0.025 0.000 2.279 2030 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.223 2030 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.223 2030 G C 0.486 175.424 174.900 0.063 0.000 1.015 2030 G CA 0.027 45.144 45.100 0.028 0.000 0.621 2030 G HN 0.967 nan 8.290 nan 0.000 0.506 2031 S N 0.503 116.282 115.700 0.131 0.000 2.737 2031 S HA 0.313 4.780 4.470 -0.006 0.000 0.315 2031 S C 0.554 175.268 174.600 0.190 0.000 1.236 2031 S CA 0.268 58.579 58.200 0.185 0.000 1.093 2031 S CB 1.423 64.752 63.200 0.216 0.000 0.832 2031 S HN 1.196 nan 8.310 nan 0.000 0.507 2032 V N 5.592 125.601 119.914 0.158 0.000 2.229 2032 V HA 0.036 4.152 4.120 -0.006 0.000 0.245 2032 V C 0.963 177.137 176.094 0.133 0.000 1.243 2032 V CA -0.509 61.840 62.300 0.082 0.000 1.176 2032 V CB -1.518 30.383 31.823 0.131 0.000 1.323 2032 V HN 0.970 nan 8.190 nan 0.000 0.499 2033 W N 2.767 123.880 121.300 -0.312 0.000 2.302 2033 W HA -0.016 4.642 4.660 -0.003 0.000 0.320 2033 W C 1.117 177.452 176.519 -0.307 0.000 1.241 2033 W CA 1.124 58.175 57.345 -0.490 0.000 1.264 2033 W CB -0.406 28.463 29.460 -0.984 0.000 1.154 2033 W HN 0.598 nan 8.180 nan 0.000 0.483 2034 A N -1.029 121.796 122.820 0.007 0.000 2.597 2034 A HA 0.666 4.982 4.320 -0.006 0.000 0.292 2034 A C -1.104 176.440 177.584 -0.067 0.000 1.057 2034 A CA -0.476 51.594 52.037 0.055 0.000 0.674 2034 A CB 1.055 20.183 19.000 0.213 0.000 1.278 2034 A HN 0.238 nan 8.150 nan 0.000 0.416 2035 Q N -0.462 119.319 119.800 -0.032 0.000 2.721 2035 Q HA 0.613 4.950 4.340 -0.006 0.000 0.282 2035 Q C -0.438 175.578 176.000 0.027 0.000 0.932 2035 Q CA -0.320 55.407 55.803 -0.126 0.000 0.816 2035 Q CB 0.742 29.320 28.738 -0.267 0.000 1.506 2035 Q HN 1.656 nan 8.270 nan 0.000 0.399 2036 S N 0.566 116.304 115.700 0.063 0.000 2.569 2036 S HA 0.041 4.508 4.470 -0.006 0.000 0.274 2036 S C 1.058 175.761 174.600 0.171 0.000 1.353 2036 S CA 0.085 58.368 58.200 0.138 0.000 1.023 2036 S CB 0.769 64.079 63.200 0.185 0.000 0.876 2036 S HN 1.029 nan 8.310 nan 0.000 0.540 2037 S N 1.159 116.941 115.700 0.136 0.000 2.382 2037 S HA -0.095 4.372 4.470 -0.006 0.000 0.228 2037 S C 1.312 175.994 174.600 0.136 0.000 1.027 2037 S CA 0.958 59.230 58.200 0.122 0.000 0.991 2037 S CB -0.767 62.488 63.200 0.092 0.000 0.823 2037 S HN 0.680 nan 8.310 nan 0.000 0.469 2038 S N 0.998 116.786 115.700 0.147 0.000 2.622 2038 S HA 0.408 4.874 4.470 -0.006 0.000 0.236 2038 S C -0.262 174.434 174.600 0.160 0.000 0.956 2038 S CA -0.671 57.605 58.200 0.128 0.000 0.971 2038 S CB -0.457 62.801 63.200 0.097 0.000 0.782 2038 S HN 0.513 nan 8.310 nan 0.000 0.468 2039 F N 4.764 124.758 119.950 0.073 0.000 2.399 2039 F HA 0.380 4.904 4.527 -0.006 0.000 0.342 2039 F C -2.152 173.707 175.800 0.098 0.000 1.106 2039 F CA -2.275 55.776 58.000 0.084 0.000 1.196 2039 F CB 0.615 39.666 39.000 0.085 0.000 1.163 2039 F HN 0.028 nan 8.300 nan 0.000 0.547 2040 P HA 0.011 nan 4.420 nan 0.000 0.280 2040 P C -1.188 176.056 177.300 -0.093 0.000 1.244 2040 P CA -0.469 62.450 63.100 -0.301 0.000 0.784 2040 P CB 1.140 32.627 31.700 -0.355 0.000 0.913 2041 Q N 3.647 123.449 119.800 0.003 0.000 2.320 2041 Q HA 0.027 4.363 4.340 -0.006 0.000 0.262 2041 Q C 0.226 176.186 176.000 -0.067 0.000 1.225 2041 Q CA 0.097 55.897 55.803 -0.004 0.000 0.916 2041 Q CB -0.560 28.132 28.738 -0.076 0.000 1.417 2041 Q HN 0.378 nan 8.270 nan 0.000 0.462 2042 F N 2.400 122.380 119.950 0.049 0.000 1.983 2042 F HA 0.334 4.856 4.527 -0.007 0.000 0.219 2042 F C 0.131 175.963 175.800 0.053 0.000 0.907 2042 F CA -0.420 57.613 58.000 0.055 0.000 1.180 2042 F CB 0.029 39.105 39.000 0.127 0.000 2.003 2042 F HN 0.296 nan 8.300 nan 0.000 0.563 2043 K N -0.882 119.468 120.400 -0.083 0.000 2.550 2043 K HA 0.276 4.593 4.320 -0.006 0.000 0.252 2043 K C 0.407 177.122 176.600 0.191 0.000 0.943 2043 K CA 0.005 56.198 56.287 -0.157 0.000 0.806 2043 K CB 2.026 34.514 32.500 -0.022 0.000 1.289 2043 K HN 0.741 nan 8.250 nan 0.000 0.435 2044 S N 2.392 118.153 115.700 0.102 0.000 2.413 2044 S HA -0.245 4.221 4.470 -0.006 0.000 0.237 2044 S C 1.028 175.744 174.600 0.194 0.000 1.044 2044 S CA 1.766 60.117 58.200 0.252 0.000 1.024 2044 S CB -0.299 62.981 63.200 0.134 0.000 0.829 2044 S HN 0.709 nan 8.310 nan 0.000 0.475 2045 D N 1.514 121.990 120.400 0.127 0.000 2.110 2045 D HA -0.007 4.630 4.640 -0.006 0.000 0.202 2045 D C 2.160 178.536 176.300 0.127 0.000 0.975 2045 D CA 1.213 55.274 54.000 0.101 0.000 0.839 2045 D CB -0.516 40.318 40.800 0.056 0.000 0.996 2045 D HN 0.602 nan 8.370 nan 0.000 0.464 2046 E N 0.523 120.815 120.200 0.152 0.000 2.169 2046 E HA -0.178 4.168 4.350 -0.006 0.000 0.202 2046 E C 2.198 178.897 176.600 0.166 0.000 1.016 2046 E CA 0.929 57.434 56.400 0.175 0.000 0.817 2046 E CB 0.001 29.833 29.700 0.220 0.000 0.736 2046 E HN 0.137 nan 8.360 nan 0.000 0.462 2047 V N 1.097 121.128 119.914 0.196 0.000 2.379 2047 V HA -0.209 3.907 4.120 -0.006 0.000 0.245 2047 V C 2.361 178.509 176.094 0.090 0.000 1.044 2047 V CA 1.625 63.998 62.300 0.121 0.000 1.036 2047 V CB -0.690 31.203 31.823 0.117 0.000 0.664 2047 V HN 0.326 nan 8.190 nan 0.000 0.453 2048 A N 0.194 123.074 122.820 0.100 0.000 1.940 2048 A HA -0.153 4.163 4.320 -0.006 0.000 0.219 2048 A C 2.415 180.044 177.584 0.074 0.000 1.176 2048 A CA 2.181 54.266 52.037 0.080 0.000 0.631 2048 A CB -0.717 18.328 19.000 0.076 0.000 0.814 2048 A HN 0.566 nan 8.150 nan 0.000 0.446 2049 A N -0.417 122.450 122.820 0.077 0.000 1.858 2049 A HA -0.011 4.306 4.320 -0.006 0.000 0.216 2049 A C 2.214 179.828 177.584 0.051 0.000 1.190 2049 A CA 1.809 53.884 52.037 0.063 0.000 0.617 2049 A CB -1.149 17.898 19.000 0.078 0.000 0.827 2049 A HN 0.459 nan 8.150 nan 0.000 0.443 2050 V N 0.378 120.330 119.914 0.063 0.000 2.250 2050 V HA -0.389 3.727 4.120 -0.006 0.000 0.250 2050 V C 2.695 178.897 176.094 0.180 0.000 1.060 2050 V CA 2.400 64.742 62.300 0.070 0.000 1.030 2050 V CB -0.877 31.014 31.823 0.113 0.000 0.643 2050 V HN 0.550 nan 8.190 nan 0.000 0.445 2051 M N -0.332 119.373 119.600 0.175 0.000 2.213 2051 M HA -0.153 4.323 4.480 -0.006 0.000 0.263 2051 M C 2.069 178.468 176.300 0.164 0.000 1.062 2051 M CA 1.575 56.991 55.300 0.192 0.000 1.105 2051 M CB -1.393 31.256 32.600 0.082 0.000 1.385 2051 M HN 0.396 nan 8.290 nan 0.000 0.417 2052 K N 0.553 121.009 120.400 0.094 0.000 2.002 2052 K HA -0.225 4.091 4.320 -0.006 0.000 0.209 2052 K C 1.714 178.336 176.600 0.037 0.000 1.048 2052 K CA 2.085 58.408 56.287 0.060 0.000 0.930 2052 K CB -0.153 32.371 32.500 0.041 0.000 0.714 2052 K HN 0.198 nan 8.250 nan 0.000 0.438 2053 D N -0.634 119.755 120.400 -0.018 0.000 2.117 2053 D HA -0.144 4.492 4.640 -0.006 0.000 0.197 2053 D C 1.621 177.855 176.300 -0.111 0.000 0.987 2053 D CA 1.038 54.977 54.000 -0.102 0.000 0.829 2053 D CB -0.036 40.638 40.800 -0.210 0.000 0.961 2053 D HN 0.163 nan 8.370 nan 0.000 0.460 2054 F N 0.876 120.814 119.950 -0.020 0.000 2.154 2054 F HA -0.125 4.398 4.527 -0.006 0.000 0.301 2054 F C 2.039 177.836 175.800 -0.005 0.000 1.087 2054 F CA 1.374 59.361 58.000 -0.021 0.000 1.274 2054 F CB -0.388 38.587 39.000 -0.042 0.000 1.009 2054 F HN 0.005 nan 8.300 nan 0.000 0.485 2055 D N -0.936 119.568 120.400 0.174 0.000 2.162 2055 D HA -0.048 4.588 4.640 -0.006 0.000 0.203 2055 D C 0.140 176.479 176.300 0.065 0.000 0.967 2055 D CA 1.026 55.091 54.000 0.109 0.000 0.840 2055 D CB -0.053 40.799 40.800 0.087 0.000 0.972 2055 D HN 0.308 nan 8.370 nan 0.000 0.482 2056 E N 0.190 120.414 120.200 0.040 0.000 2.731 2056 E HA 0.277 4.623 4.350 -0.006 0.000 0.248 2056 E C -2.592 173.999 176.600 -0.015 0.000 1.084 2056 E CA -1.813 54.596 56.400 0.015 0.000 0.776 2056 E CB 1.978 31.687 29.700 0.015 0.000 1.404 2056 E HN -0.029 nan 8.360 nan 0.000 0.395 2057 P HA -0.138 nan 4.420 nan 0.000 0.269 2057 P C 1.044 178.312 177.300 -0.054 0.000 1.200 2057 P CA 1.432 64.492 63.100 -0.066 0.000 0.779 2057 P CB 0.619 32.290 31.700 -0.049 0.000 0.841 2058 G N 1.060 109.818 108.800 -0.070 0.000 4.890 2058 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.221 2058 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.221 2058 G C 1.536 176.411 174.900 -0.042 0.000 1.472 2058 G CA 0.936 46.007 45.100 -0.049 0.000 0.962 2058 G HN 0.634 nan 8.290 nan 0.000 0.671 2059 S N 0.995 116.678 115.700 -0.029 0.000 2.511 2059 S HA -0.353 4.114 4.470 -0.006 0.000 0.279 2059 S C 2.264 176.856 174.600 -0.014 0.000 1.169 2059 S CA 2.561 60.752 58.200 -0.015 0.000 1.101 2059 S CB -0.605 62.591 63.200 -0.008 0.000 0.979 2059 S HN 1.359 nan 8.310 nan 0.000 0.460 2060 L N 1.451 122.653 121.223 -0.034 0.000 2.007 2060 L HA 0.053 4.390 4.340 -0.006 0.000 0.205 2060 L C 2.934 179.788 176.870 -0.026 0.000 1.073 2060 L CA 1.353 56.177 54.840 -0.028 0.000 0.744 2060 L CB -1.091 40.928 42.059 -0.067 0.000 0.898 2060 L HN 0.415 nan 8.230 nan 0.000 0.435 2061 A N 0.548 123.340 122.820 -0.046 0.000 1.944 2061 A HA -0.275 4.041 4.320 -0.006 0.000 0.222 2061 A C -0.072 177.497 177.584 -0.025 0.000 1.237 2061 A CA 2.648 54.661 52.037 -0.041 0.000 0.668 2061 A CB -2.319 16.655 19.000 -0.043 0.000 0.830 2061 A HN 0.434 nan 8.150 nan 0.000 0.471 2062 P HA -0.178 nan 4.420 nan 0.000 0.212 2062 P C 1.842 179.147 177.300 0.008 0.000 1.178 2062 P CA 2.529 65.628 63.100 -0.002 0.000 0.915 2062 P CB -0.423 31.280 31.700 0.004 0.000 0.788 2063 T N -4.659 109.912 114.554 0.029 0.000 3.055 2063 T HA 0.322 4.668 4.350 -0.006 0.000 0.265 2063 T C 1.023 175.738 174.700 0.025 0.000 1.111 2063 T CA 0.427 62.572 62.100 0.074 0.000 1.118 2063 T CB -1.045 67.902 68.868 0.133 0.000 0.909 2063 T HN 0.419 nan 8.240 nan 0.000 0.501 2064 G N 0.988 109.759 108.800 -0.048 0.000 2.757 2064 G HA2 0.062 4.018 3.960 -0.006 0.000 0.638 2064 G HA3 0.062 4.018 3.960 -0.006 0.000 0.638 2064 G C -0.960 173.803 174.900 -0.228 0.000 1.344 2064 G CA -0.429 44.574 45.100 -0.161 0.000 0.855 2064 G HN 1.075 nan 8.290 nan 0.000 0.537 2065 L N 0.714 121.803 121.223 -0.224 0.000 2.316 2065 L HA 0.810 5.146 4.340 -0.006 0.000 0.280 2065 L C -0.264 176.549 176.870 -0.095 0.000 1.006 2065 L CA -1.262 53.522 54.840 -0.095 0.000 0.836 2065 L CB 0.846 42.905 42.059 -0.000 0.000 1.221 2065 L HN 0.702 nan 8.230 nan 0.000 0.418 2066 H N 5.484 124.621 119.070 0.112 0.000 2.458 2066 H HA 0.857 5.409 4.556 -0.007 0.000 0.330 2066 H C -0.650 174.752 175.328 0.123 0.000 1.111 2066 H CA -0.773 55.338 56.048 0.105 0.000 1.245 2066 H CB 1.637 31.425 29.762 0.044 0.000 1.456 2066 H HN 0.792 nan 8.280 nan 0.000 0.488 2067 L N 0.377 121.753 121.223 0.254 0.000 2.845 2067 L HA 0.454 4.790 4.340 -0.006 0.000 0.256 2067 L C 0.466 177.422 176.870 0.144 0.000 0.968 2067 L CA 0.229 55.190 54.840 0.201 0.000 0.944 2067 L CB 1.456 43.632 42.059 0.196 0.000 1.494 2067 L HN 0.818 nan 8.230 nan 0.000 0.419 2068 G N 1.537 110.389 108.800 0.086 0.000 2.186 2068 G HA2 0.013 3.969 3.960 -0.006 0.000 0.266 2068 G HA3 0.013 3.969 3.960 -0.006 0.000 0.266 2068 G C 1.170 176.061 174.900 -0.014 0.000 0.982 2068 G CA 1.400 46.472 45.100 -0.045 0.000 0.670 2068 G HN 2.189 nan 8.290 nan 0.000 0.533 2069 G N -1.864 106.956 108.800 0.034 0.000 3.211 2069 G HA2 0.063 4.019 3.960 -0.006 0.000 0.206 2069 G HA3 0.063 4.019 3.960 -0.006 0.000 0.206 2069 G C 1.112 176.032 174.900 0.033 0.000 1.418 2069 G CA 1.085 46.196 45.100 0.018 0.000 0.958 2069 G HN 2.393 nan 8.290 nan 0.000 0.567 2070 T N 0.175 114.730 114.554 0.002 0.000 2.900 2070 T HA 0.504 4.850 4.350 -0.006 0.000 0.307 2070 T C 0.173 174.816 174.700 -0.095 0.000 1.065 2070 T CA 0.914 62.951 62.100 -0.104 0.000 1.105 2070 T CB 1.867 70.572 68.868 -0.273 0.000 0.979 2070 T HN 0.919 nan 8.240 nan 0.000 0.544 2071 K N 1.001 121.270 120.400 -0.219 0.000 2.098 2071 K HA 0.511 4.827 4.320 -0.006 0.000 0.258 2071 K C -1.660 174.660 176.600 -0.465 0.000 0.973 2071 K CA -0.708 55.437 56.287 -0.237 0.000 0.898 2071 K CB 0.802 33.186 32.500 -0.192 0.000 1.057 2071 K HN 0.711 nan 8.250 nan 0.000 0.447 2072 Y N 1.244 121.430 120.300 -0.190 0.000 2.576 2072 Y HA 0.410 4.956 4.550 -0.006 0.000 0.346 2072 Y C -0.298 175.521 175.900 -0.136 0.000 1.018 2072 Y CA -1.200 56.820 58.100 -0.133 0.000 1.050 2072 Y CB 2.097 40.498 38.460 -0.099 0.000 1.280 2072 Y HN 0.311 nan 8.280 nan 0.000 0.474 2073 M N 2.797 122.441 119.600 0.073 0.000 2.061 2073 M HA 0.215 4.691 4.480 -0.006 0.000 0.346 2073 M C -0.175 176.144 176.300 0.032 0.000 1.112 2073 M CA -0.514 54.795 55.300 0.016 0.000 1.021 2073 M CB 1.089 33.688 32.600 -0.002 0.000 1.530 2073 M HN 0.586 nan 8.290 nan 0.000 0.437 2074 V N 5.396 125.310 119.914 -0.000 0.000 3.524 2074 V HA 0.001 4.117 4.120 -0.006 0.000 0.303 2074 V C 0.675 176.764 176.094 -0.008 0.000 1.130 2074 V CA 1.145 63.434 62.300 -0.017 0.000 1.225 2074 V CB 0.683 32.479 31.823 -0.045 0.000 1.056 2074 V HN 0.918 nan 8.190 nan 0.000 0.495 2075 I N 0.268 120.829 120.570 -0.015 0.000 3.100 2075 I HA 0.319 4.485 4.170 -0.006 0.000 0.289 2075 I C 0.007 176.114 176.117 -0.017 0.000 0.842 2075 I CA -0.297 61.000 61.300 -0.006 0.000 2.545 2075 I CB 0.562 38.569 38.000 0.012 0.000 1.614 2075 I HN 0.625 nan 8.210 nan 0.000 0.481 2076 Q N 0.431 120.220 119.800 -0.018 0.000 2.353 2076 Q HA 0.600 4.936 4.340 -0.006 0.000 0.275 2076 Q C -1.506 174.478 176.000 -0.026 0.000 1.029 2076 Q CA -0.575 55.215 55.803 -0.022 0.000 0.848 2076 Q CB 2.998 31.729 28.738 -0.012 0.000 1.390 2076 Q HN 0.513 nan 8.270 nan 0.000 0.401 2077 G N 1.696 110.478 108.800 -0.030 0.000 2.556 2077 G HA2 0.132 4.088 3.960 -0.006 0.000 0.294 2077 G HA3 0.132 4.088 3.960 -0.006 0.000 0.294 2077 G C -1.683 173.209 174.900 -0.012 0.000 1.516 2077 G CA -0.822 44.264 45.100 -0.022 0.000 0.824 2077 G HN 0.598 nan 8.290 nan 0.000 0.535 2078 E N 2.384 122.594 120.200 0.018 0.000 2.603 2078 E HA 0.085 4.431 4.350 -0.006 0.000 0.242 2078 E C -1.662 174.965 176.600 0.045 0.000 1.083 2078 E CA -1.134 55.287 56.400 0.035 0.000 0.950 2078 E CB 0.343 30.075 29.700 0.053 0.000 0.952 2078 E HN 0.171 nan 8.360 nan 0.000 0.498 2079 P HA -0.100 nan 4.420 nan 0.000 0.253 2079 P C 0.552 177.898 177.300 0.076 0.000 1.170 2079 P CA 1.184 64.293 63.100 0.015 0.000 0.806 2079 P CB 0.328 32.032 31.700 0.006 0.000 0.775 2080 G N 3.025 111.914 108.800 0.148 0.000 2.195 2080 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.224 2080 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.224 2080 G C 0.634 175.790 174.900 0.427 0.000 0.990 2080 G CA 0.302 45.581 45.100 0.300 0.000 0.639 2080 G HN 0.731 nan 8.290 nan 0.000 0.514 2081 A N -1.314 121.735 122.820 0.381 0.000 1.933 2081 A HA 0.797 5.113 4.320 -0.006 0.000 0.198 2081 A C 0.681 178.545 177.584 0.466 0.000 1.617 2081 A CA 1.563 53.781 52.037 0.302 0.000 1.039 2081 A CB 0.775 19.854 19.000 0.130 0.000 1.066 2081 A HN 1.160 nan 8.150 nan 0.000 0.484 2082 V N 0.309 120.415 119.914 0.320 0.000 3.074 2082 V HA 0.624 4.740 4.120 -0.006 0.000 0.314 2082 V C -1.093 175.004 176.094 0.004 0.000 1.117 2082 V CA -0.493 61.931 62.300 0.207 0.000 1.014 2082 V CB 1.932 33.809 31.823 0.091 0.000 1.057 2082 V HN 0.351 nan 8.190 nan 0.000 0.438 2083 I N 2.122 122.678 120.570 -0.024 0.000 2.649 2083 I HA 0.489 4.655 4.170 -0.006 0.000 0.289 2083 I C -0.715 175.363 176.117 -0.065 0.000 1.222 2083 I CA -0.513 60.706 61.300 -0.135 0.000 1.046 2083 I CB 2.301 40.119 38.000 -0.303 0.000 1.272 2083 I HN 0.488 nan 8.210 nan 0.000 0.425 2084 R N 3.391 123.858 120.500 -0.055 0.000 2.589 2084 R HA 0.810 5.147 4.340 -0.006 0.000 0.293 2084 R C -0.217 176.068 176.300 -0.025 0.000 0.963 2084 R CA -0.783 55.302 56.100 -0.025 0.000 0.905 2084 R CB 2.512 32.812 30.300 0.000 0.000 1.144 2084 R HN 0.793 nan 8.270 nan 0.000 0.459 2085 G N 1.214 110.000 108.800 -0.023 0.000 2.612 2085 G HA2 0.543 4.499 3.960 -0.006 0.000 0.298 2085 G HA3 0.543 4.499 3.960 -0.006 0.000 0.298 2085 G C -1.560 173.402 174.900 0.102 0.000 1.336 2085 G CA -0.462 44.643 45.100 0.007 0.000 0.953 2085 G HN 0.421 nan 8.290 nan 0.000 0.482 2086 K N 0.164 120.693 120.400 0.214 0.000 2.527 2086 K HA 0.596 4.912 4.320 -0.006 0.000 0.260 2086 K C -1.640 175.052 176.600 0.155 0.000 0.937 2086 K CA -0.867 55.546 56.287 0.209 0.000 0.826 2086 K CB 2.338 34.913 32.500 0.126 0.000 1.359 2086 K HN 0.405 nan 8.250 nan 0.000 0.434 2087 K N 2.848 123.270 120.400 0.036 0.000 2.705 2087 K HA 0.280 4.596 4.320 -0.006 0.000 0.238 2087 K C -0.020 176.515 176.600 -0.108 0.000 0.996 2087 K CA 0.311 56.520 56.287 -0.130 0.000 1.007 2087 K CB 0.918 33.183 32.500 -0.392 0.000 1.206 2087 K HN 0.929 nan 8.250 nan 0.000 0.488 2088 G N 2.377 111.136 108.800 -0.068 0.000 2.596 2088 G HA2 -0.427 3.530 3.960 -0.006 0.000 0.295 2088 G HA3 -0.427 3.530 3.960 -0.006 0.000 0.295 2088 G C 0.757 175.633 174.900 -0.040 0.000 1.240 2088 G CA 0.485 45.554 45.100 -0.051 0.000 0.985 2088 G HN 0.604 nan 8.290 nan 0.000 0.555 2089 S N 0.721 116.397 115.700 -0.040 0.000 2.456 2089 S HA 0.005 4.471 4.470 -0.006 0.000 0.232 2089 S C 2.029 176.597 174.600 -0.053 0.000 1.046 2089 S CA 2.228 60.417 58.200 -0.019 0.000 1.175 2089 S CB -1.281 61.905 63.200 -0.023 0.000 1.129 2089 S HN 1.930 nan 8.310 nan 0.000 0.420 2090 G N 0.292 108.975 108.800 -0.194 0.000 2.611 2090 G HA2 0.517 4.473 3.960 -0.006 0.000 0.273 2090 G HA3 0.517 4.473 3.960 -0.006 0.000 0.273 2090 G C 0.085 174.529 174.900 -0.760 0.000 1.305 2090 G CA -0.020 44.707 45.100 -0.621 0.000 1.010 2090 G HN 0.888 nan 8.290 nan 0.000 0.509 2091 G N -1.927 106.056 108.800 -1.361 0.000 2.427 2091 G HA2 0.465 4.422 3.960 -0.006 0.000 0.306 2091 G HA3 0.465 4.422 3.960 -0.006 0.000 0.306 2091 G C -1.667 173.067 174.900 -0.278 0.000 1.280 2091 G CA -0.449 44.400 45.100 -0.419 0.000 0.837 2091 G HN 0.826 nan 8.290 nan 0.000 0.482 2092 I N -0.579 119.905 120.570 -0.143 0.000 3.074 2092 I HA 0.741 4.907 4.170 -0.006 0.000 0.310 2092 I C -0.921 175.179 176.117 -0.028 0.000 1.153 2092 I CA -0.810 60.386 61.300 -0.173 0.000 0.993 2092 I CB 2.705 40.301 38.000 -0.674 0.000 1.237 2092 I HN 0.648 nan 8.210 nan 0.000 0.443 2093 T N 3.455 118.003 114.554 -0.011 0.000 2.952 2093 T HA 0.461 4.807 4.350 -0.006 0.000 0.305 2093 T C -1.179 173.521 174.700 -0.001 0.000 1.064 2093 T CA -0.471 61.628 62.100 -0.002 0.000 1.008 2093 T CB 2.014 70.888 68.868 0.010 0.000 1.078 2093 T HN 0.184 nan 8.240 nan 0.000 0.459 2094 V N 2.884 122.810 119.914 0.020 0.000 2.340 2094 V HA 0.406 4.522 4.120 -0.006 0.000 0.277 2094 V C -0.066 176.108 176.094 0.133 0.000 1.017 2094 V CA -0.876 61.462 62.300 0.062 0.000 0.820 2094 V CB 1.174 33.054 31.823 0.094 0.000 1.028 2094 V HN 0.761 nan 8.190 nan 0.000 0.436 2095 K N 4.899 125.323 120.400 0.040 0.000 2.312 2095 K HA 0.292 4.608 4.320 -0.006 0.000 0.287 2095 K C 0.182 176.731 176.600 -0.085 0.000 1.062 2095 K CA -0.173 56.123 56.287 0.016 0.000 0.934 2095 K CB 0.442 32.934 32.500 -0.012 0.000 1.027 2095 K HN 0.586 nan 8.250 nan 0.000 0.478 2096 R N 4.468 124.866 120.500 -0.172 0.000 2.215 2096 R HA 0.162 4.499 4.340 -0.006 0.000 0.336 2096 R C -0.621 175.529 176.300 -0.250 0.000 0.996 2096 R CA -0.242 55.581 56.100 -0.463 0.000 0.847 2096 R CB 0.283 29.821 30.300 -1.269 0.000 1.127 2096 R HN 0.984 nan 8.270 nan 0.000 0.465 2097 T N 0.365 114.834 114.554 -0.142 0.000 2.793 2097 T HA 0.259 4.605 4.350 -0.006 0.000 0.299 2097 T C 1.427 176.140 174.700 0.022 0.000 1.038 2097 T CA -0.085 61.984 62.100 -0.050 0.000 0.948 2097 T CB 0.848 69.677 68.868 -0.065 0.000 1.231 2097 T HN 0.526 nan 8.240 nan 0.000 0.538 2098 G N -1.193 107.582 108.800 -0.042 0.000 2.650 2098 G HA2 0.076 4.032 3.960 -0.006 0.000 0.214 2098 G HA3 0.076 4.032 3.960 -0.006 0.000 0.214 2098 G C 1.163 175.845 174.900 -0.362 0.000 1.136 2098 G CA 0.238 45.267 45.100 -0.119 0.000 0.789 2098 G HN 0.727 nan 8.290 nan 0.000 0.536 2099 Q N -1.881 117.713 119.800 -0.344 0.000 2.104 2099 Q HA 0.417 4.753 4.340 -0.006 0.000 0.240 2099 Q C 0.709 176.596 176.000 -0.189 0.000 0.743 2099 Q CA 0.218 55.744 55.803 -0.462 0.000 0.920 2099 Q CB 1.306 30.024 28.738 -0.034 0.000 1.198 2099 Q HN 0.363 nan 8.270 nan 0.000 0.465 2100 A N 0.435 123.178 122.820 -0.128 0.000 2.548 2100 A HA 0.893 5.209 4.320 -0.006 0.000 0.262 2100 A C -1.503 175.897 177.584 -0.307 0.000 1.271 2100 A CA -0.531 51.254 52.037 -0.421 0.000 0.839 2100 A CB 1.177 19.454 19.000 -1.204 0.000 1.381 2100 A HN 0.134 nan 8.150 nan 0.000 0.468 2101 L N 0.951 121.888 121.223 -0.476 0.000 2.516 2101 L HA 0.362 4.698 4.340 -0.006 0.000 0.267 2101 L C -1.173 175.496 176.870 -0.333 0.000 0.957 2101 L CA -0.611 54.001 54.840 -0.380 0.000 0.860 2101 L CB 1.631 43.455 42.059 -0.391 0.000 1.265 2101 L HN 0.485 nan 8.230 nan 0.000 0.403 2102 I N 3.029 123.468 120.570 -0.220 0.000 2.713 2102 I HA 0.483 4.649 4.170 -0.006 0.000 0.300 2102 I C -0.033 176.008 176.117 -0.126 0.000 1.009 2102 I CA -0.496 60.704 61.300 -0.166 0.000 1.305 2102 I CB 1.669 39.622 38.000 -0.078 0.000 1.430 2102 I HN 0.557 nan 8.210 nan 0.000 0.546 2103 I N 0.883 121.390 120.570 -0.106 0.000 2.743 2103 I HA 0.605 4.771 4.170 -0.006 0.000 0.292 2103 I C -0.741 175.400 176.117 0.040 0.000 1.343 2103 I CA -0.133 61.150 61.300 -0.029 0.000 1.038 2103 I CB 2.238 40.236 38.000 -0.004 0.000 1.311 2103 I HN 0.706 nan 8.210 nan 0.000 0.426 2104 G N 6.847 115.696 108.800 0.083 0.000 2.591 2104 G HA2 0.737 4.693 3.960 -0.006 0.000 0.306 2104 G HA3 0.737 4.693 3.960 -0.006 0.000 0.306 2104 G C -1.839 173.164 174.900 0.172 0.000 1.334 2104 G CA -0.357 44.821 45.100 0.130 0.000 0.981 2104 G HN 0.305 nan 8.290 nan 0.000 0.491 2105 I N 1.346 122.043 120.570 0.211 0.000 2.465 2105 I HA 0.572 4.738 4.170 -0.006 0.000 0.291 2105 I C -0.480 175.783 176.117 0.243 0.000 1.014 2105 I CA -1.090 60.314 61.300 0.173 0.000 1.093 2105 I CB 1.693 39.763 38.000 0.117 0.000 1.267 2105 I HN 0.639 nan 8.210 nan 0.000 0.431 2106 Y N 2.576 122.907 120.300 0.052 0.000 2.615 2106 Y HA 0.874 5.420 4.550 -0.007 0.000 0.341 2106 Y C -1.616 174.308 175.900 0.040 0.000 1.089 2106 Y CA -1.074 57.048 58.100 0.037 0.000 1.049 2106 Y CB 1.871 40.338 38.460 0.013 0.000 1.296 2106 Y HN 0.459 nan 8.280 nan 0.000 0.470 2107 D N 0.420 120.856 120.400 0.060 0.000 2.609 2107 D HA 0.134 4.770 4.640 -0.006 0.000 0.239 2107 D C -1.356 174.978 176.300 0.056 0.000 1.229 2107 D CA -0.818 53.167 54.000 -0.024 0.000 0.808 2107 D CB 2.330 43.114 40.800 -0.026 0.000 1.448 2107 D HN 0.836 nan 8.370 nan 0.000 0.433 2108 E N 0.906 121.123 120.200 0.029 0.000 2.565 2108 E HA -0.014 4.332 4.350 -0.006 0.000 0.268 2108 E C -1.760 174.837 176.600 -0.004 0.000 1.000 2108 E CA -0.501 55.909 56.400 0.017 0.000 0.964 2108 E CB 0.307 30.012 29.700 0.009 0.000 0.955 2108 E HN 0.111 nan 8.360 nan 0.000 0.459 2109 P HA 0.138 nan 4.420 nan 0.000 0.243 2109 P C -0.868 176.235 177.300 -0.330 0.000 1.672 2109 P CA -0.231 62.797 63.100 -0.121 0.000 1.000 2109 P CB 0.111 31.776 31.700 -0.058 0.000 1.562 2110 L N 2.101 123.189 121.223 -0.226 0.000 2.288 2110 L HA 0.242 4.578 4.340 -0.006 0.000 0.283 2110 L C 0.786 177.595 176.870 -0.102 0.000 1.072 2110 L CA -0.239 54.447 54.840 -0.256 0.000 0.862 2110 L CB 0.361 42.354 42.059 -0.110 0.000 1.245 2110 L HN 0.000 nan 8.230 nan 0.000 0.432 2111 T N 3.236 117.706 114.554 -0.140 0.000 2.898 2111 T HA 0.019 4.365 4.350 -0.006 0.000 0.331 2111 T C -1.385 173.123 174.700 -0.320 0.000 1.085 2111 T CA -0.320 61.711 62.100 -0.116 0.000 1.129 2111 T CB 0.382 69.201 68.868 -0.081 0.000 1.054 2111 T HN 0.577 nan 8.240 nan 0.000 0.540 2112 P HA -0.045 nan 4.420 nan 0.000 0.216 2112 P C 1.798 178.885 177.300 -0.355 0.000 1.153 2112 P CA 1.654 64.438 63.100 -0.526 0.000 0.848 2112 P CB -0.665 30.978 31.700 -0.095 0.000 0.787 2113 G N 0.914 109.602 108.800 -0.185 0.000 2.631 2113 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.219 2113 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.219 2113 G C 1.697 176.510 174.900 -0.145 0.000 1.214 2113 G CA 1.296 46.321 45.100 -0.125 0.000 0.785 2113 G HN 0.314 nan 8.290 nan 0.000 0.596 2114 Q N -0.501 119.212 119.800 -0.146 0.000 2.082 2114 Q HA -0.282 4.054 4.340 -0.006 0.000 0.211 2114 Q C 2.724 178.633 176.000 -0.151 0.000 1.002 2114 Q CA 1.740 57.474 55.803 -0.115 0.000 0.868 2114 Q CB -0.865 27.824 28.738 -0.082 0.000 0.931 2114 Q HN 0.602 nan 8.270 nan 0.000 0.414 2115 C N 1.608 120.738 119.300 -0.283 0.000 2.359 2115 C HA -0.233 4.223 4.460 -0.006 0.000 0.277 2115 C C 2.290 177.193 174.990 -0.146 0.000 1.192 2115 C CA 1.417 60.283 59.018 -0.253 0.000 1.759 2115 C CB -1.365 26.077 27.740 -0.497 0.000 2.038 2115 C HN 0.533 nan 8.230 nan 0.000 0.448 2116 N N 0.737 119.344 118.700 -0.155 0.000 2.100 2116 N HA -0.270 4.466 4.740 -0.006 0.000 0.199 2116 N C 1.794 177.265 175.510 -0.065 0.000 1.017 2116 N CA 2.167 55.164 53.050 -0.088 0.000 0.890 2116 N CB -0.947 37.491 38.487 -0.080 0.000 1.080 2116 N HN 0.638 nan 8.380 nan 0.000 0.525 2117 M N 0.857 120.416 119.600 -0.068 0.000 2.240 2117 M HA -0.250 4.226 4.480 -0.006 0.000 0.250 2117 M C 2.086 178.353 176.300 -0.054 0.000 1.075 2117 M CA 1.721 56.987 55.300 -0.056 0.000 1.072 2117 M CB -0.632 31.936 32.600 -0.054 0.000 1.305 2117 M HN 0.197 nan 8.290 nan 0.000 0.414 2118 I N -1.060 119.479 120.570 -0.051 0.000 2.162 2118 I HA -0.266 3.900 4.170 -0.006 0.000 0.238 2118 I C 2.300 178.402 176.117 -0.025 0.000 1.076 2118 I CA 0.948 62.226 61.300 -0.038 0.000 1.353 2118 I CB -0.255 37.734 38.000 -0.018 0.000 1.063 2118 I HN 0.104 nan 8.210 nan 0.000 0.408 2119 V N 1.150 121.052 119.914 -0.019 0.000 2.233 2119 V HA -0.314 3.802 4.120 -0.006 0.000 0.247 2119 V C 2.311 178.399 176.094 -0.011 0.000 1.050 2119 V CA 2.153 64.448 62.300 -0.009 0.000 1.010 2119 V CB -0.851 30.968 31.823 -0.007 0.000 0.637 2119 V HN 0.472 nan 8.190 nan 0.000 0.444 2120 E N -0.154 120.036 120.200 -0.017 0.000 2.209 2120 E HA -0.272 4.074 4.350 -0.006 0.000 0.196 2120 E C 2.280 178.871 176.600 -0.016 0.000 0.993 2120 E CA 1.031 57.424 56.400 -0.012 0.000 0.819 2120 E CB -0.274 29.417 29.700 -0.015 0.000 0.745 2120 E HN 0.504 nan 8.360 nan 0.000 0.477 2121 R N 1.003 121.483 120.500 -0.035 0.000 2.109 2121 R HA -0.206 4.130 4.340 -0.006 0.000 0.227 2121 R C 2.350 178.627 176.300 -0.039 0.000 1.132 2121 R CA 1.517 57.580 56.100 -0.062 0.000 0.907 2121 R CB -0.424 29.814 30.300 -0.103 0.000 0.825 2121 R HN 0.059 nan 8.270 nan 0.000 0.432 2122 L N 0.421 121.629 121.223 -0.026 0.000 1.978 2122 L HA -0.193 4.143 4.340 -0.006 0.000 0.218 2122 L C 2.633 179.578 176.870 0.124 0.000 1.075 2122 L CA 2.390 57.270 54.840 0.067 0.000 0.767 2122 L CB -1.418 40.702 42.059 0.101 0.000 0.890 2122 L HN 0.594 nan 8.230 nan 0.000 0.434 2123 G N -0.493 108.345 108.800 0.064 0.000 2.728 2123 G HA2 -0.401 3.555 3.960 -0.006 0.000 0.224 2123 G HA3 -0.401 3.555 3.960 -0.006 0.000 0.224 2123 G C 1.244 176.185 174.900 0.067 0.000 1.139 2123 G CA 1.483 46.610 45.100 0.045 0.000 0.761 2123 G HN 0.476 nan 8.290 nan 0.000 0.621 2124 D N -0.286 120.155 120.400 0.068 0.000 2.103 2124 D HA -0.181 4.455 4.640 -0.006 0.000 0.190 2124 D C 1.949 178.333 176.300 0.141 0.000 0.997 2124 D CA 1.408 55.452 54.000 0.075 0.000 0.833 2124 D CB -0.731 40.098 40.800 0.049 0.000 0.961 2124 D HN 0.320 nan 8.370 nan 0.000 0.447 2125 Y N 1.750 122.048 120.300 -0.004 0.000 1.885 2125 Y HA -0.314 4.232 4.550 -0.007 0.000 0.233 2125 Y C 2.460 178.398 175.900 0.063 0.000 1.104 2125 Y CA 1.265 59.374 58.100 0.015 0.000 1.045 2125 Y CB -1.044 37.409 38.460 -0.012 0.000 0.906 2125 Y HN -0.122 nan 8.280 nan 0.000 0.508 2126 L N -0.033 121.209 121.223 0.032 0.000 2.030 2126 L HA -0.331 4.005 4.340 -0.006 0.000 0.222 2126 L C 2.698 179.571 176.870 0.005 0.000 1.082 2126 L CA 2.015 56.843 54.840 -0.020 0.000 0.785 2126 L CB -1.755 40.370 42.059 0.111 0.000 0.895 2126 L HN 0.381 nan 8.230 nan 0.000 0.439 2127 L N -0.813 120.430 121.223 0.033 0.000 1.978 2127 L HA -0.243 4.093 4.340 -0.006 0.000 0.218 2127 L C 0.373 177.252 176.870 0.015 0.000 1.075 2127 L CA 1.312 56.164 54.840 0.020 0.000 0.767 2127 L CB -0.600 41.474 42.059 0.024 0.000 0.890 2127 L HN 0.310 nan 8.230 nan 0.000 0.434 2128 D N -0.529 119.888 120.400 0.029 0.000 2.524 2128 D HA 0.166 4.803 4.640 -0.006 0.000 0.222 2128 D C 0.542 176.846 176.300 0.007 0.000 1.142 2128 D CA 0.223 54.240 54.000 0.028 0.000 0.973 2128 D CB 1.031 41.861 40.800 0.050 0.000 1.025 2128 D HN 0.225 nan 8.370 nan 0.000 0.519 2129 Q N 0.452 120.239 119.800 -0.022 0.000 1.392 2129 Q HA 0.095 4.431 4.340 -0.006 0.000 0.141 2129 Q C 0.863 176.846 176.000 -0.028 0.000 0.677 2129 Q CA 0.622 56.389 55.803 -0.060 0.000 0.649 2129 Q CB 0.275 28.892 28.738 -0.200 0.000 1.133 2129 Q HN 0.475 nan 8.270 nan 0.000 0.340 2130 G N 0.687 109.483 108.800 -0.007 0.000 2.318 2130 G HA2 -0.083 3.874 3.960 -0.006 0.000 0.172 2130 G HA3 -0.083 3.874 3.960 -0.006 0.000 0.172 2130 G C -0.162 174.755 174.900 0.028 0.000 1.002 2130 G CA 0.149 45.254 45.100 0.009 0.000 0.697 2130 G HN 0.156 nan 8.290 nan 0.000 0.483 2131 L N 0.000 121.248 121.223 0.042 0.000 2.949 2131 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 2131 L CA 0.000 54.876 54.840 0.060 0.000 0.813 2131 L CB 0.000 42.155 42.059 0.160 0.000 0.961 2131 L HN 0.000 nan 8.230 nan 0.000 0.502