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 1qc6_1_B DATA FIRST_RESID 2002 DATA SEQUENCE SEQSICQARA SVXVYDDTSK KWVPIKXXXX XFSRINIYHN TASSTFRVVG DATA SEQUENCE VKLQDQQVVI NYSIVKGLKY NQATPTFHQW RDARQVYGLN FASKEEATTF DATA SEQUENCE SNAXLFALNI XN 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 0.000 174.541 174.600 -0.099 0.000 1.055 2002 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 2002 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2003 E N 1.989 122.115 120.200 -0.123 0.000 2.167 2003 E HA 0.368 4.718 4.350 0.000 0.000 0.284 2003 E C -0.714 175.898 176.600 0.020 0.000 1.016 2003 E CA -0.094 56.219 56.400 -0.145 0.000 0.817 2003 E CB 1.095 30.555 29.700 -0.400 0.000 1.080 2003 E HN 0.424 nan 8.360 nan 0.000 0.397 2004 Q N 3.453 123.341 119.800 0.147 0.000 2.381 2004 Q HA 0.316 4.656 4.340 0.000 0.000 0.263 2004 Q C -0.884 175.303 176.000 0.312 0.000 1.030 2004 Q CA -0.579 55.356 55.803 0.220 0.000 0.772 2004 Q CB 1.228 30.042 28.738 0.128 0.000 1.232 2004 Q HN 0.475 nan 8.270 nan 0.000 0.476 2005 S N 4.324 120.204 115.700 0.299 0.000 2.533 2005 S HA 0.140 4.610 4.470 0.000 0.000 0.282 2005 S C 0.802 175.378 174.600 -0.039 0.000 1.304 2005 S CA -0.408 57.722 58.200 -0.116 0.000 1.063 2005 S CB 0.115 63.134 63.200 -0.302 0.000 0.881 2005 S HN 0.726 nan 8.310 nan 0.000 0.493 2006 I N 2.708 123.249 120.570 -0.048 0.000 3.974 2006 I HA 0.462 4.632 4.170 0.000 0.000 0.334 2006 I C -0.012 176.072 176.117 -0.055 0.000 1.437 2006 I CA -0.718 60.590 61.300 0.013 0.000 1.113 2006 I CB -0.164 37.939 38.000 0.172 0.000 1.063 2006 I HN 0.711 nan 8.210 nan 0.000 0.400 2007 C N 0.594 119.831 119.300 -0.104 0.000 2.998 2007 C HA 0.533 4.994 4.460 0.000 0.000 0.351 2007 C C -1.579 173.375 174.990 -0.061 0.000 1.169 2007 C CA -0.559 58.409 59.018 -0.084 0.000 1.116 2007 C CB 0.870 28.545 27.740 -0.109 0.000 1.392 2007 C HN 0.754 nan 8.230 nan 0.000 0.511 2008 Q N 3.233 123.036 119.800 0.006 0.000 2.315 2008 Q HA 0.835 5.175 4.340 0.000 0.000 0.273 2008 Q C -1.010 175.045 176.000 0.091 0.000 1.053 2008 Q CA 0.187 56.016 55.803 0.044 0.000 0.817 2008 Q CB 2.164 30.905 28.738 0.005 0.000 1.326 2008 Q HN 2.600 nan 8.270 nan 0.000 0.423 2009 A N 2.827 125.724 122.820 0.128 0.000 2.608 2009 A HA 0.696 5.016 4.320 0.000 0.000 0.292 2009 A C -1.604 176.005 177.584 0.041 0.000 1.066 2009 A CA -0.865 51.234 52.037 0.103 0.000 0.676 2009 A CB 1.779 20.896 19.000 0.194 0.000 1.277 2009 A HN 0.771 nan 8.150 nan 0.000 0.413 2010 R N 0.062 120.526 120.500 -0.059 0.000 2.254 2010 R HA 0.700 5.040 4.340 0.000 0.000 0.318 2010 R C -0.112 175.924 176.300 -0.440 0.000 1.031 2010 R CA 0.533 56.485 56.100 -0.247 0.000 0.905 2010 R CB 1.520 31.595 30.300 -0.375 0.000 1.050 2010 R HN 1.209 nan 8.270 nan 0.000 0.456 2011 A N 1.424 123.998 122.820 -0.411 0.000 2.599 2011 A HA 0.474 4.795 4.320 0.000 0.000 0.290 2011 A C -1.346 176.263 177.584 0.041 0.000 1.101 2011 A CA -0.599 51.191 52.037 -0.411 0.000 0.674 2011 A CB 2.069 20.639 19.000 -0.717 0.000 1.277 2011 A HN 0.480 nan 8.150 nan 0.000 0.419 2012 S N 0.281 116.077 115.700 0.159 0.000 2.448 2012 S HA 0.518 4.988 4.470 0.000 0.000 0.320 2012 S C 0.029 174.622 174.600 -0.011 0.000 1.071 2012 S CA -0.015 58.288 58.200 0.172 0.000 1.113 2012 S CB 0.215 63.504 63.200 0.148 0.000 0.972 2012 S HN 1.952 nan 8.310 nan 0.000 0.465 2016 Y N 3.197 123.119 120.300 -0.631 0.000 2.531 2016 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 2016 Y C 0.536 176.075 175.900 -0.602 0.000 1.024 2016 Y CA -0.215 57.228 58.100 -1.096 0.000 1.306 2016 Y CB 0.795 38.245 38.460 -1.684 0.000 1.149 2016 Y HN 0.921 nan 8.280 nan 0.000 0.527 2017 D N 5.285 125.083 120.400 -1.003 0.000 2.435 2017 D HA -0.000 4.640 4.640 0.000 0.000 0.230 2017 D C 0.403 176.103 176.300 -1.000 0.000 1.215 2017 D CA -0.113 53.436 54.000 -0.752 0.000 0.947 2017 D CB 0.315 40.847 40.800 -0.448 0.000 1.048 2017 D HN 0.751 nan 8.370 nan 0.000 0.512 2018 D N 1.146 121.054 120.400 -0.820 0.000 2.190 2018 D HA -0.236 4.404 4.640 0.000 0.000 0.200 2018 D C 1.798 177.907 176.300 -0.318 0.000 0.992 2018 D CA 1.673 55.363 54.000 -0.517 0.000 0.854 2018 D CB -0.354 40.338 40.800 -0.179 0.000 0.936 2018 D HN 0.474 nan 8.370 nan 0.000 0.462 2019 T N -0.717 113.672 114.554 -0.274 0.000 2.706 2019 T HA -0.165 4.185 4.350 0.000 0.000 0.255 2019 T C 1.988 176.582 174.700 -0.177 0.000 1.048 2019 T CA 1.933 63.927 62.100 -0.176 0.000 1.153 2019 T CB -0.832 67.953 68.868 -0.138 0.000 0.865 2019 T HN 0.168 nan 8.240 nan 0.000 0.414 2020 S N 1.740 117.316 115.700 -0.206 0.000 2.584 2020 S HA -0.065 4.405 4.470 0.000 0.000 0.240 2020 S C 1.543 176.029 174.600 -0.190 0.000 0.975 2020 S CA 1.806 59.905 58.200 -0.168 0.000 0.949 2020 S CB -0.946 62.157 63.200 -0.161 0.000 0.761 2020 S HN 0.825 nan 8.310 nan 0.000 0.536 2021 K N 0.040 120.270 120.400 -0.284 0.000 3.363 2021 K HA -0.253 4.068 4.320 0.000 0.000 0.313 2021 K C -0.933 175.522 176.600 -0.243 0.000 1.259 2021 K CA 1.629 57.762 56.287 -0.256 0.000 0.942 2021 K CB -2.278 30.176 32.500 -0.076 0.000 1.229 2021 K HN 0.636 nan 8.250 nan 0.000 0.440 2022 K N -0.578 119.631 120.400 -0.318 0.000 2.258 2022 K HA 0.452 4.772 4.320 0.000 0.000 0.236 2022 K C -0.545 175.909 176.600 -0.243 0.000 1.008 2022 K CA -0.772 55.429 56.287 -0.144 0.000 0.869 2022 K CB 0.576 33.041 32.500 -0.058 0.000 1.171 2022 K HN 0.102 nan 8.250 nan 0.000 0.447 2023 W N 1.930 123.236 121.300 0.009 0.000 2.335 2023 W HA 0.327 4.987 4.660 -0.000 0.000 0.307 2023 W C -0.407 176.103 176.519 -0.016 0.000 1.117 2023 W CA -0.430 56.949 57.345 0.058 0.000 1.228 2023 W CB 1.204 30.719 29.460 0.091 0.000 1.240 2023 W HN 0.203 nan 8.180 nan 0.000 0.468 2024 V N 2.668 122.677 119.914 0.159 0.000 2.864 2024 V HA 0.676 4.796 4.120 0.000 0.000 0.314 2024 V C -2.237 173.919 176.094 0.104 0.000 1.073 2024 V CA -3.258 59.093 62.300 0.084 0.000 0.956 2024 V CB 1.450 33.265 31.823 -0.013 0.000 1.023 2024 V HN 0.323 nan 8.190 nan 0.000 0.435 2025 P HA 0.285 nan 4.420 nan 0.000 0.269 2025 P C 0.751 178.085 177.300 0.057 0.000 1.209 2025 P CA -0.011 63.128 63.100 0.065 0.000 0.776 2025 P CB 1.455 33.178 31.700 0.038 0.000 0.876 2026 I N 0.738 121.351 120.570 0.072 0.000 2.676 2026 I HA -0.161 4.009 4.170 0.000 0.000 0.259 2026 I C 1.479 177.635 176.117 0.064 0.000 1.194 2026 I CA 0.809 62.155 61.300 0.077 0.000 1.473 2026 I CB 0.003 38.075 38.000 0.119 0.000 1.096 2026 I HN 0.436 nan 8.210 nan 0.000 0.443 2034 S N 0.872 116.705 115.700 0.222 0.000 2.709 2034 S HA 0.667 5.137 4.470 0.000 0.000 0.302 2034 S C -1.275 173.366 174.600 0.069 0.000 1.127 2034 S CA -0.764 57.508 58.200 0.121 0.000 0.905 2034 S CB 2.246 65.507 63.200 0.102 0.000 1.151 2034 S HN 0.516 nan 8.310 nan 0.000 0.510 2035 R N 1.915 122.458 120.500 0.072 0.000 2.229 2035 R HA 0.476 4.816 4.340 0.000 0.000 0.328 2035 R C -1.090 175.260 176.300 0.084 0.000 1.009 2035 R CA -0.332 55.804 56.100 0.060 0.000 0.864 2035 R CB -0.177 30.166 30.300 0.071 0.000 1.085 2035 R HN 0.447 nan 8.270 nan 0.000 0.453 2036 I N 3.820 124.441 120.570 0.084 0.000 2.412 2036 I HA 0.436 4.606 4.170 0.000 0.000 0.296 2036 I C -0.070 176.156 176.117 0.181 0.000 0.987 2036 I CA -0.537 60.852 61.300 0.147 0.000 1.180 2036 I CB 1.530 39.600 38.000 0.117 0.000 1.340 2036 I HN 0.633 nan 8.210 nan 0.000 0.455 2037 N N 5.596 124.389 118.700 0.154 0.000 2.329 2037 N HA 0.552 5.292 4.740 0.000 0.000 0.282 2037 N C -1.268 174.203 175.510 -0.065 0.000 1.198 2037 N CA -0.516 52.503 53.050 -0.051 0.000 0.790 2037 N CB 3.279 41.571 38.487 -0.325 0.000 1.579 2037 N HN 0.381 nan 8.380 nan 0.000 0.475 2038 I N 2.591 123.039 120.570 -0.203 0.000 2.382 2038 I HA 0.304 4.475 4.170 0.000 0.000 0.285 2038 I C -0.934 175.090 176.117 -0.155 0.000 1.007 2038 I CA -0.490 60.745 61.300 -0.109 0.000 1.142 2038 I CB 0.662 38.563 38.000 -0.166 0.000 1.289 2038 I HN 0.369 nan 8.210 nan 0.000 0.453 2039 Y N 4.015 124.368 120.300 0.088 0.000 2.419 2039 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 2039 Y C 0.121 176.004 175.900 -0.029 0.000 1.162 2039 Y CA -0.414 57.710 58.100 0.041 0.000 1.174 2039 Y CB 1.403 39.865 38.460 0.003 0.000 1.228 2039 Y HN 0.491 nan 8.280 nan 0.000 0.473 2040 H N 1.667 120.698 119.070 -0.065 0.000 2.600 2040 H HA 0.342 4.897 4.556 -0.001 0.000 0.357 2040 H C -1.346 173.804 175.328 -0.296 0.000 1.106 2040 H CA -0.915 54.831 56.048 -0.504 0.000 1.193 2040 H CB 1.238 30.557 29.762 -0.738 0.000 1.594 2040 H HN 0.673 nan 8.280 nan 0.000 0.526 2041 N N 3.586 121.680 118.700 -1.011 0.000 2.546 2041 N HA 0.060 4.801 4.740 0.000 0.000 0.238 2041 N C 0.193 175.157 175.510 -0.909 0.000 0.984 2041 N CA 0.035 52.671 53.050 -0.690 0.000 0.935 2041 N CB 1.119 39.372 38.487 -0.390 0.000 1.122 2041 N HN 0.826 nan 8.380 nan 0.000 0.510 2042 T N 0.588 114.773 114.554 -0.616 0.000 2.788 2042 T HA -0.108 4.242 4.350 0.000 0.000 0.268 2042 T C 1.529 176.130 174.700 -0.165 0.000 1.044 2042 T CA 0.713 62.663 62.100 -0.250 0.000 1.139 2042 T CB -0.047 68.812 68.868 -0.014 0.000 0.867 2042 T HN 0.504 nan 8.240 nan 0.000 0.454 2043 A N 0.735 123.455 122.820 -0.166 0.000 2.324 2043 A HA 0.538 4.859 4.320 0.000 0.000 0.240 2043 A C 1.679 179.191 177.584 -0.122 0.000 1.347 2043 A CA 0.543 52.514 52.037 -0.111 0.000 1.036 2043 A CB -0.614 18.331 19.000 -0.092 0.000 0.917 2043 A HN 0.460 nan 8.150 nan 0.000 0.519 2044 S N -1.921 113.686 115.700 -0.155 0.000 2.436 2044 S HA 0.021 4.491 4.470 0.000 0.000 0.207 2044 S C 0.236 174.758 174.600 -0.130 0.000 0.847 2044 S CA 0.795 58.917 58.200 -0.130 0.000 1.623 2044 S CB -0.906 62.209 63.200 -0.142 0.000 1.267 2044 S HN 0.867 nan 8.310 nan 0.000 0.591 2045 S N 1.424 117.021 115.700 -0.173 0.000 3.356 2045 S HA -0.104 4.366 4.470 0.000 0.000 0.376 2045 S C -0.251 174.314 174.600 -0.058 0.000 0.924 2045 S CA 1.357 59.530 58.200 -0.044 0.000 1.316 2045 S CB -1.614 61.624 63.200 0.063 0.000 0.922 2045 S HN 0.762 nan 8.310 nan 0.000 0.553 2046 T N 1.371 115.759 114.554 -0.278 0.000 2.893 2046 T HA 0.718 5.068 4.350 0.000 0.000 0.293 2046 T C -0.894 173.633 174.700 -0.288 0.000 1.027 2046 T CA -0.351 61.651 62.100 -0.165 0.000 0.988 2046 T CB 0.549 69.319 68.868 -0.163 0.000 1.043 2046 T HN 0.192 nan 8.240 nan 0.000 0.461 2047 F N 2.762 122.716 119.950 0.007 0.000 2.520 2047 F HA 0.676 5.202 4.527 -0.002 0.000 0.322 2047 F C 0.679 176.470 175.800 -0.016 0.000 1.103 2047 F CA -0.892 57.120 58.000 0.021 0.000 0.926 2047 F CB 1.810 40.788 39.000 -0.036 0.000 1.154 2047 F HN 0.188 nan 8.300 nan 0.000 0.453 2048 R N 1.673 122.281 120.500 0.180 0.000 2.725 2048 R HA 0.659 4.999 4.340 0.000 0.000 0.277 2048 R C -1.796 174.602 176.300 0.162 0.000 0.987 2048 R CA -1.140 55.043 56.100 0.138 0.000 0.901 2048 R CB 2.718 33.088 30.300 0.118 0.000 1.207 2048 R HN 0.348 nan 8.270 nan 0.000 0.463 2049 V N 3.282 123.293 119.914 0.161 0.000 2.333 2049 V HA 0.268 4.388 4.120 0.000 0.000 0.274 2049 V C -0.283 175.955 176.094 0.239 0.000 1.028 2049 V CA -0.545 61.864 62.300 0.181 0.000 0.851 2049 V CB 1.467 33.361 31.823 0.119 0.000 1.000 2049 V HN 0.417 nan 8.190 nan 0.000 0.456 2050 V N 4.253 124.322 119.914 0.258 0.000 2.378 2050 V HA 0.698 4.818 4.120 0.000 0.000 0.288 2050 V C 0.647 176.879 176.094 0.231 0.000 1.016 2050 V CA -0.471 61.984 62.300 0.259 0.000 0.840 2050 V CB 1.659 33.681 31.823 0.331 0.000 0.994 2050 V HN 0.861 nan 8.190 nan 0.000 0.431 2051 G N 3.642 112.560 108.800 0.196 0.000 2.370 2051 G HA2 0.614 4.575 3.960 0.000 0.000 0.317 2051 G HA3 0.614 4.575 3.960 0.000 0.000 0.317 2051 G C -0.865 174.118 174.900 0.138 0.000 1.162 2051 G CA -0.399 44.797 45.100 0.160 0.000 0.922 2051 G HN 0.554 nan 8.290 nan 0.000 0.454 2052 V N 2.265 122.255 119.914 0.126 0.000 2.513 2052 V HA 0.370 4.491 4.120 0.000 0.000 0.299 2052 V C -0.067 176.083 176.094 0.094 0.000 1.035 2052 V CA -1.324 61.040 62.300 0.108 0.000 0.889 2052 V CB 1.919 33.808 31.823 0.110 0.000 0.988 2052 V HN 0.532 nan 8.190 nan 0.000 0.440 2053 K N 3.798 124.247 120.400 0.083 0.000 2.228 2053 K HA 0.252 4.573 4.320 0.000 0.000 0.284 2053 K C 0.442 177.085 176.600 0.071 0.000 1.088 2053 K CA -0.498 55.835 56.287 0.076 0.000 0.941 2053 K CB -0.076 32.463 32.500 0.065 0.000 1.158 2053 K HN 0.567 nan 8.250 nan 0.000 0.438 2054 L N 2.300 123.569 121.223 0.076 0.000 2.784 2054 L HA -0.104 4.237 4.340 0.000 0.000 0.247 2054 L C 1.366 178.271 176.870 0.059 0.000 1.162 2054 L CA 0.796 55.677 54.840 0.068 0.000 0.881 2054 L CB -1.176 40.925 42.059 0.071 0.000 1.032 2054 L HN 0.462 nan 8.230 nan 0.000 0.446 2055 Q N 0.773 120.607 119.800 0.056 0.000 2.389 2055 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 2055 Q C 0.594 176.618 176.000 0.040 0.000 0.967 2055 Q CA 1.077 56.908 55.803 0.046 0.000 0.863 2055 Q CB -0.448 28.316 28.738 0.044 0.000 0.987 2055 Q HN 0.618 nan 8.270 nan 0.000 0.557 2056 D N 0.571 120.995 120.400 0.040 0.000 2.440 2056 D HA 0.136 4.776 4.640 0.000 0.000 0.216 2056 D C -0.571 175.753 176.300 0.039 0.000 1.150 2056 D CA -0.217 53.805 54.000 0.036 0.000 0.832 2056 D CB 0.438 41.257 40.800 0.032 0.000 0.992 2056 D HN -0.092 nan 8.370 nan 0.000 0.502 2057 Q N 0.474 120.301 119.800 0.046 0.000 2.435 2057 Q HA -0.260 4.080 4.340 0.000 0.000 0.286 2057 Q C -0.711 175.320 176.000 0.050 0.000 1.229 2057 Q CA 0.810 56.643 55.803 0.050 0.000 0.884 2057 Q CB -2.377 26.387 28.738 0.044 0.000 1.245 2057 Q HN 0.675 nan 8.270 nan 0.000 0.488 2058 Q N -1.638 118.194 119.800 0.052 0.000 2.235 2058 Q HA 0.591 4.931 4.340 0.000 0.000 0.250 2058 Q C -0.237 175.803 176.000 0.066 0.000 0.909 2058 Q CA -0.926 54.909 55.803 0.053 0.000 0.910 2058 Q CB 1.648 30.415 28.738 0.048 0.000 1.223 2058 Q HN 0.039 nan 8.270 nan 0.000 0.432 2059 V N 3.265 123.220 119.914 0.068 0.000 2.470 2059 V HA -0.011 4.109 4.120 0.000 0.000 0.276 2059 V C 1.092 177.242 176.094 0.093 0.000 1.040 2059 V CA 0.002 62.354 62.300 0.086 0.000 1.008 2059 V CB 1.027 32.899 31.823 0.081 0.000 0.990 2059 V HN 0.847 nan 8.190 nan 0.000 0.477 2060 V N 3.563 123.542 119.914 0.108 0.000 3.125 2060 V HA 0.445 4.565 4.120 0.000 0.000 0.249 2060 V C 0.613 176.793 176.094 0.144 0.000 1.113 2060 V CA 0.620 62.989 62.300 0.114 0.000 1.106 2060 V CB 0.175 32.063 31.823 0.109 0.000 0.768 2060 V HN 0.604 nan 8.190 nan 0.000 0.468 2061 I N 0.779 121.446 120.570 0.161 0.000 2.752 2061 I HA 0.536 4.707 4.170 0.000 0.000 0.295 2061 I C -1.816 174.418 176.117 0.194 0.000 1.219 2061 I CA -0.454 60.965 61.300 0.200 0.000 1.030 2061 I CB 2.422 40.563 38.000 0.235 0.000 1.259 2061 I HN 0.143 nan 8.210 nan 0.000 0.423 2062 N N 6.103 124.922 118.700 0.197 0.000 2.722 2062 N HA 0.156 4.897 4.740 0.000 0.000 0.242 2062 N C -2.083 173.527 175.510 0.168 0.000 1.398 2062 N CA -0.255 52.894 53.050 0.165 0.000 0.755 2062 N CB 0.675 39.227 38.487 0.108 0.000 1.268 2062 N HN 0.512 nan 8.380 nan 0.000 0.522 2063 Y N 1.769 122.103 120.300 0.056 0.000 2.328 2063 Y HA 0.368 4.919 4.550 0.001 0.000 0.337 2063 Y C 0.306 176.186 175.900 -0.033 0.000 1.008 2063 Y CA -0.655 57.446 58.100 0.002 0.000 1.129 2063 Y CB 0.910 39.356 38.460 -0.024 0.000 1.185 2063 Y HN 0.284 nan 8.280 nan 0.000 0.476 2064 S N 7.470 122.899 115.700 -0.452 0.000 2.439 2064 S HA 0.286 4.756 4.470 0.000 0.000 0.282 2064 S C -0.112 174.301 174.600 -0.311 0.000 1.170 2064 S CA -0.926 57.108 58.200 -0.278 0.000 1.054 2064 S CB 0.009 63.062 63.200 -0.245 0.000 0.956 2064 S HN 0.756 nan 8.310 nan 0.000 0.490 2065 I N 3.689 124.235 120.570 -0.040 0.000 2.494 2065 I HA 0.372 4.542 4.170 0.000 0.000 0.289 2065 I C -0.126 175.966 176.117 -0.041 0.000 1.106 2065 I CA -0.488 60.804 61.300 -0.014 0.000 1.369 2065 I CB 0.328 38.255 38.000 -0.122 0.000 1.410 2065 I HN 0.436 nan 8.210 nan 0.000 0.523 2066 V N 7.554 127.452 119.914 -0.028 0.000 3.596 2066 V HA 0.103 4.223 4.120 0.000 0.000 0.288 2066 V C 1.674 177.760 176.094 -0.013 0.000 1.021 2066 V CA -0.293 61.993 62.300 -0.023 0.000 1.020 2066 V CB 1.525 33.340 31.823 -0.014 0.000 1.243 2066 V HN 0.919 nan 8.190 nan 0.000 0.433 2067 K N 0.578 120.974 120.400 -0.006 0.000 2.057 2067 K HA -0.058 4.262 4.320 0.000 0.000 0.207 2067 K C 1.268 177.869 176.600 0.002 0.000 1.049 2067 K CA 1.648 57.929 56.287 -0.010 0.000 0.931 2067 K CB -0.398 32.100 32.500 -0.004 0.000 0.714 2067 K HN 0.828 nan 8.250 nan 0.000 0.440 2068 G N 1.182 109.999 108.800 0.028 0.000 3.690 2068 G HA2 0.151 4.111 3.960 0.000 0.000 0.283 2068 G HA3 0.151 4.111 3.960 0.000 0.000 0.283 2068 G C -0.042 174.905 174.900 0.077 0.000 1.057 2068 G CA -0.461 44.665 45.100 0.044 0.000 0.821 2068 G HN 0.115 nan 8.290 nan 0.000 0.526 2069 L N 0.627 121.902 121.223 0.086 0.000 2.499 2069 L HA 0.242 4.582 4.340 0.000 0.000 0.281 2069 L C -0.183 176.781 176.870 0.158 0.000 1.234 2069 L CA 0.468 55.397 54.840 0.148 0.000 0.839 2069 L CB 0.669 42.799 42.059 0.118 0.000 1.104 2069 L HN -0.127 nan 8.230 nan 0.000 0.500 2070 K N 4.929 125.470 120.400 0.235 0.000 2.507 2070 K HA 0.193 4.514 4.320 0.000 0.000 0.253 2070 K C -1.398 175.406 176.600 0.340 0.000 0.969 2070 K CA -0.283 56.141 56.287 0.229 0.000 0.908 2070 K CB 1.148 33.758 32.500 0.184 0.000 1.127 2070 K HN 0.497 nan 8.250 nan 0.000 0.437 2071 Y N 2.895 123.292 120.300 0.161 0.000 2.326 2071 Y HA 0.234 4.785 4.550 0.000 0.000 0.337 2071 Y C -0.061 175.918 175.900 0.132 0.000 1.023 2071 Y CA -0.325 57.895 58.100 0.201 0.000 1.143 2071 Y CB 0.881 39.417 38.460 0.128 0.000 1.183 2071 Y HN 0.536 nan 8.280 nan 0.000 0.485 2072 N N 5.745 124.286 118.700 -0.265 0.000 2.354 2072 N HA 0.169 4.910 4.740 0.000 0.000 0.287 2072 N C -1.601 173.602 175.510 -0.511 0.000 1.016 2072 N CA -0.592 52.288 53.050 -0.283 0.000 0.871 2072 N CB 1.375 39.822 38.487 -0.067 0.000 1.299 2072 N HN 0.804 nan 8.380 nan 0.000 0.482 2073 Q N 2.958 122.453 119.800 -0.508 0.000 2.681 2073 Q HA 0.246 4.586 4.340 0.000 0.000 0.222 2073 Q C 1.089 177.036 176.000 -0.089 0.000 1.258 2073 Q CA -0.464 54.992 55.803 -0.578 0.000 1.014 2073 Q CB 0.979 29.233 28.738 -0.807 0.000 1.384 2073 Q HN 0.699 nan 8.270 nan 0.000 0.570 2074 A N 2.245 125.106 122.820 0.069 0.000 1.884 2074 A HA -0.170 4.150 4.320 0.000 0.000 0.219 2074 A C 1.365 179.043 177.584 0.157 0.000 1.197 2074 A CA 2.230 54.358 52.037 0.152 0.000 0.637 2074 A CB -0.172 19.023 19.000 0.325 0.000 0.827 2074 A HN 0.620 nan 8.150 nan 0.000 0.450 2075 T N -6.652 108.057 114.554 0.258 0.000 2.841 2075 T HA 0.535 4.886 4.350 0.000 0.000 0.296 2075 T C -2.701 172.149 174.700 0.250 0.000 1.166 2075 T CA -1.040 61.175 62.100 0.192 0.000 1.007 2075 T CB 1.475 70.430 68.868 0.144 0.000 1.253 2075 T HN -0.085 nan 8.240 nan 0.000 0.511 2076 P HA 0.012 nan 4.420 nan 0.000 0.222 2076 P C 1.013 178.376 177.300 0.105 0.000 1.142 2076 P CA 1.425 64.616 63.100 0.151 0.000 0.788 2076 P CB -0.047 31.704 31.700 0.084 0.000 0.767 2077 T N -7.225 107.405 114.554 0.127 0.000 3.111 2077 T HA 0.279 4.630 4.350 0.000 0.000 0.284 2077 T C -0.284 174.549 174.700 0.221 0.000 0.983 2077 T CA -0.356 61.831 62.100 0.146 0.000 0.900 2077 T CB -0.636 68.319 68.868 0.146 0.000 1.132 2077 T HN -0.110 nan 8.240 nan 0.000 0.531 2078 F N 2.328 122.295 119.950 0.028 0.000 2.579 2078 F HA 0.560 5.087 4.527 0.001 0.000 0.325 2078 F C -0.747 175.150 175.800 0.163 0.000 1.162 2078 F CA -0.727 57.251 58.000 -0.038 0.000 0.946 2078 F CB 1.237 40.154 39.000 -0.139 0.000 1.211 2078 F HN 0.192 nan 8.300 nan 0.000 0.447 2079 H N 4.347 123.094 119.070 -0.538 0.000 2.747 2079 H HA 0.554 5.110 4.556 0.000 0.000 0.371 2079 H C -1.015 173.982 175.328 -0.552 0.000 1.161 2079 H CA -1.074 54.750 56.048 -0.373 0.000 1.167 2079 H CB 2.397 32.128 29.762 -0.051 0.000 1.732 2079 H HN 0.602 nan 8.280 nan 0.000 0.544 2080 Q N 1.314 120.998 119.800 -0.194 0.000 2.615 2080 Q HA 0.440 4.781 4.340 0.000 0.000 0.298 2080 Q C -1.683 174.430 176.000 0.189 0.000 1.023 2080 Q CA -1.305 54.440 55.803 -0.098 0.000 0.768 2080 Q CB 2.948 31.712 28.738 0.043 0.000 1.500 2080 Q HN 0.752 nan 8.270 nan 0.000 0.441 2081 W N -0.642 120.774 121.300 0.192 0.000 3.573 2081 W HA 0.624 5.284 4.660 0.001 0.000 0.306 2081 W C -1.885 174.774 176.519 0.234 0.000 1.227 2081 W CA -0.800 56.673 57.345 0.214 0.000 1.212 2081 W CB 1.319 30.938 29.460 0.266 0.000 1.331 2081 W HN 0.606 nan 8.180 nan 0.000 0.524 2082 R N 2.881 123.636 120.500 0.424 0.000 2.346 2082 R HA 0.180 4.520 4.340 0.000 0.000 0.311 2082 R C 0.547 177.113 176.300 0.444 0.000 0.983 2082 R CA -0.072 56.235 56.100 0.344 0.000 0.880 2082 R CB 1.609 32.035 30.300 0.210 0.000 1.100 2082 R HN 0.769 nan 8.270 nan 0.000 0.453 2083 D N 2.436 123.133 120.400 0.495 0.000 2.107 2083 D HA -0.022 4.618 4.640 0.000 0.000 0.204 2083 D C 0.849 177.320 176.300 0.285 0.000 0.978 2083 D CA 1.098 55.383 54.000 0.476 0.000 0.852 2083 D CB 0.209 41.351 40.800 0.570 0.000 1.008 2083 D HN 0.475 nan 8.370 nan 0.000 0.458 2084 A N -1.619 121.342 122.820 0.235 0.000 2.407 2084 A HA 0.222 4.542 4.320 0.000 0.000 0.220 2084 A C 0.348 178.010 177.584 0.129 0.000 2.882 2084 A CA 0.143 52.273 52.037 0.156 0.000 1.564 2084 A CB -0.397 18.681 19.000 0.131 0.000 0.204 2084 A HN 0.199 nan 8.150 nan 0.000 0.548 2085 R N -0.505 120.086 120.500 0.151 0.000 2.471 2085 R HA 0.541 4.881 4.340 0.000 0.000 0.367 2085 R C -0.268 176.087 176.300 0.093 0.000 0.799 2085 R CA 0.645 56.810 56.100 0.107 0.000 1.055 2085 R CB -0.581 29.779 30.300 0.101 0.000 1.704 2085 R HN 0.557 nan 8.270 nan 0.000 0.531 2086 Q N -0.039 119.828 119.800 0.111 0.000 2.805 2086 Q HA 0.428 4.769 4.340 0.000 0.000 0.257 2086 Q C -2.008 173.997 176.000 0.008 0.000 0.977 2086 Q CA -0.621 55.186 55.803 0.006 0.000 0.901 2086 Q CB 1.675 30.392 28.738 -0.035 0.000 1.778 2086 Q HN 0.281 nan 8.270 nan 0.000 0.441 2087 V N 3.251 123.068 119.914 -0.162 0.000 2.555 2087 V HA 0.840 4.961 4.120 0.000 0.000 0.302 2087 V C -1.720 174.148 176.094 -0.377 0.000 1.038 2087 V CA -0.163 62.058 62.300 -0.131 0.000 0.887 2087 V CB 1.279 33.072 31.823 -0.051 0.000 0.991 2087 V HN 0.759 nan 8.190 nan 0.000 0.434 2088 Y N 3.680 123.694 120.300 -0.477 0.000 2.468 2088 Y HA 0.913 5.464 4.550 0.000 0.000 0.342 2088 Y C 0.756 176.261 175.900 -0.658 0.000 1.021 2088 Y CA -0.097 57.590 58.100 -0.688 0.000 1.079 2088 Y CB 2.561 40.159 38.460 -1.438 0.000 1.226 2088 Y HN 1.001 nan 8.280 nan 0.000 0.460 2089 G N 1.731 110.383 108.800 -0.247 0.000 2.659 2089 G HA2 0.686 4.646 3.960 0.000 0.000 0.296 2089 G HA3 0.686 4.646 3.960 0.000 0.000 0.296 2089 G C -2.141 172.379 174.900 -0.632 0.000 1.369 2089 G CA -0.926 43.839 45.100 -0.557 0.000 0.937 2089 G HN 0.516 nan 8.290 nan 0.000 0.485 2090 L N 1.328 122.003 121.223 -0.913 0.000 2.343 2090 L HA 0.378 4.718 4.340 0.000 0.000 0.278 2090 L C -0.450 175.805 176.870 -1.024 0.000 0.996 2090 L CA -1.002 53.305 54.840 -0.889 0.000 0.831 2090 L CB 2.103 43.498 42.059 -1.107 0.000 1.232 2090 L HN 0.467 nan 8.230 nan 0.000 0.413 2091 N N 2.820 121.218 118.700 -0.504 0.000 2.469 2091 N HA 0.333 5.073 4.740 0.000 0.000 0.239 2091 N C -0.628 174.750 175.510 -0.220 0.000 1.053 2091 N CA -0.203 52.769 53.050 -0.129 0.000 0.937 2091 N CB 0.350 38.917 38.487 0.134 0.000 1.163 2091 N HN 0.180 nan 8.380 nan 0.000 0.509 2092 F N 1.401 121.294 119.950 -0.095 0.000 2.435 2092 F HA 0.290 4.817 4.527 -0.000 0.000 0.316 2092 F C 1.698 177.394 175.800 -0.172 0.000 1.220 2092 F CA -0.307 57.568 58.000 -0.210 0.000 1.241 2092 F CB 0.637 39.480 39.000 -0.262 0.000 1.234 2092 F HN 0.561 nan 8.300 nan 0.000 0.569 2093 A N 0.333 123.009 122.820 -0.240 0.000 2.238 2093 A HA 0.352 4.672 4.320 0.000 0.000 0.210 2093 A C 0.195 177.773 177.584 -0.009 0.000 1.179 2093 A CA 0.859 52.728 52.037 -0.280 0.000 0.827 2093 A CB -0.474 18.099 19.000 -0.711 0.000 0.856 2093 A HN 0.661 nan 8.150 nan 0.000 0.488 2094 S N -2.489 113.219 115.700 0.014 0.000 2.586 2094 S HA 0.398 4.868 4.470 0.000 0.000 0.277 2094 S C -0.016 174.569 174.600 -0.025 0.000 1.131 2094 S CA -0.369 57.835 58.200 0.008 0.000 0.848 2094 S CB 0.960 64.149 63.200 -0.018 0.000 1.091 2094 S HN 0.079 nan 8.310 nan 0.000 0.453 2095 K N 0.669 121.057 120.400 -0.019 0.000 2.032 2095 K HA -0.101 4.219 4.320 0.000 0.000 0.209 2095 K C 2.020 178.565 176.600 -0.092 0.000 1.048 2095 K CA 1.701 57.961 56.287 -0.045 0.000 0.927 2095 K CB -0.197 32.298 32.500 -0.008 0.000 0.712 2095 K HN 0.630 nan 8.250 nan 0.000 0.441 2096 E N 1.389 121.549 120.200 -0.066 0.000 2.049 2096 E HA -0.248 4.102 4.350 0.000 0.000 0.198 2096 E C 1.647 178.177 176.600 -0.117 0.000 1.007 2096 E CA 1.730 58.087 56.400 -0.070 0.000 0.809 2096 E CB -0.032 29.641 29.700 -0.045 0.000 0.749 2096 E HN 0.345 nan 8.360 nan 0.000 0.450 2097 E N -0.293 119.825 120.200 -0.138 0.000 2.265 2097 E HA -0.122 4.229 4.350 0.000 0.000 0.196 2097 E C 1.856 178.185 176.600 -0.452 0.000 0.996 2097 E CA 0.828 57.123 56.400 -0.174 0.000 0.832 2097 E CB -0.076 29.568 29.700 -0.094 0.000 0.756 2097 E HN 0.305 nan 8.360 nan 0.000 0.491 2098 A N 0.546 122.968 122.820 -0.664 0.000 1.898 2098 A HA -0.101 4.220 4.320 0.000 0.000 0.214 2098 A C 2.326 179.669 177.584 -0.400 0.000 1.183 2098 A CA 1.352 52.663 52.037 -1.209 0.000 0.622 2098 A CB -0.553 17.918 19.000 -0.883 0.000 0.824 2098 A HN 0.127 nan 8.150 nan 0.000 0.444 2099 T N -0.068 114.379 114.554 -0.178 0.000 2.788 2099 T HA -0.101 4.249 4.350 0.000 0.000 0.268 2099 T C 2.002 176.684 174.700 -0.029 0.000 1.044 2099 T CA 1.974 64.053 62.100 -0.034 0.000 1.139 2099 T CB -0.394 68.454 68.868 -0.033 0.000 0.867 2099 T HN 0.560 nan 8.240 nan 0.000 0.454 2100 T N 1.400 115.915 114.554 -0.065 0.000 2.737 2100 T HA -0.001 4.349 4.350 0.000 0.000 0.265 2100 T C 1.546 176.242 174.700 -0.007 0.000 1.038 2100 T CA 0.869 62.944 62.100 -0.041 0.000 1.144 2100 T CB -0.477 68.367 68.868 -0.040 0.000 0.866 2100 T HN 0.410 nan 8.240 nan 0.000 0.434 2101 F N 2.286 122.146 119.950 -0.151 0.000 2.234 2101 F HA -0.112 4.415 4.527 0.001 0.000 0.299 2101 F C 2.563 178.338 175.800 -0.043 0.000 1.087 2101 F CA 1.310 59.265 58.000 -0.074 0.000 1.340 2101 F CB -0.177 38.811 39.000 -0.019 0.000 1.031 2101 F HN 0.201 nan 8.300 nan 0.000 0.500 2102 S N -0.013 115.824 115.700 0.228 0.000 2.387 2102 S HA -0.164 4.306 4.470 0.000 0.000 0.226 2102 S C 1.826 176.405 174.600 -0.035 0.000 1.026 2102 S CA 1.064 59.383 58.200 0.199 0.000 0.972 2102 S CB -0.708 62.729 63.200 0.396 0.000 0.814 2102 S HN 0.412 nan 8.310 nan 0.000 0.477 2103 N N 3.022 121.700 118.700 -0.037 0.000 2.120 2103 N HA 0.132 4.872 4.740 0.000 0.000 0.188 2103 N C 1.141 176.595 175.510 -0.093 0.000 1.024 2103 N CA 1.119 54.132 53.050 -0.062 0.000 0.852 2103 N CB -1.106 37.339 38.487 -0.071 0.000 1.003 2103 N HN 0.664 nan 8.380 nan 0.000 0.424 2107 F N 2.632 122.413 119.950 -0.282 0.000 2.075 2107 F HA -0.150 4.379 4.527 0.002 0.000 0.297 2107 F C 2.368 177.917 175.800 -0.418 0.000 1.113 2107 F CA 2.259 60.089 58.000 -0.282 0.000 1.218 2107 F CB -0.041 38.807 39.000 -0.253 0.000 0.984 2107 F HN 0.013 nan 8.300 nan 0.000 0.472 2108 A N 0.548 122.761 122.820 -1.012 0.000 1.948 2108 A HA -0.187 4.133 4.320 0.000 0.000 0.220 2108 A C 2.051 179.036 177.584 -0.998 0.000 1.177 2108 A CA 1.818 52.923 52.037 -1.554 0.000 0.636 2108 A CB -1.122 17.046 19.000 -1.387 0.000 0.815 2108 A HN 0.500 nan 8.150 nan 0.000 0.449 2109 L N 0.047 120.909 121.223 -0.601 0.000 2.072 2109 L HA -0.086 4.254 4.340 0.000 0.000 0.205 2109 L C 1.971 178.657 176.870 -0.306 0.000 1.079 2109 L CA 1.808 56.428 54.840 -0.366 0.000 0.752 2109 L CB -1.490 40.425 42.059 -0.240 0.000 0.906 2109 L HN 0.494 nan 8.230 nan 0.000 0.436 2110 N N -0.982 117.530 118.700 -0.314 0.000 2.018 2110 N HA -0.179 4.561 4.740 0.000 0.000 0.196 2110 N C 0.737 176.096 175.510 -0.251 0.000 1.043 2110 N CA 0.738 53.656 53.050 -0.220 0.000 0.856 2110 N CB -0.083 38.305 38.487 -0.165 0.000 1.042 2110 N HN 0.066 nan 8.380 nan 0.000 0.423 2113 N N 0.000 118.644 118.700 -0.093 0.000 1.763 2113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 2113 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 2113 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 2113 N HN 0.000 nan 8.380 nan 0.000 0.667