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 2qra_1_C DATA FIRST_RESID 2020 DATA SEQUENCE EEEFVEEFNR LKTFANFPSG SPVSASTLAR AGFLYTGEGD TVRCFSCHAA DATA SEQUENCE VDRWQYGDSA VGRHRKVSPN CRFINGFYLE 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 2020 E HA 0.000 nan 4.350 nan 0.000 0.291 2020 E C 0.000 176.516 176.600 -0.140 0.000 1.382 2020 E CA 0.000 56.415 56.400 0.024 0.000 0.976 2020 E CB 0.000 29.802 29.700 0.169 0.000 0.812 2021 E N 0.396 120.362 120.200 -0.389 0.000 2.454 2021 E HA 0.221 4.571 4.350 -0.000 0.000 0.279 2021 E C -1.582 174.627 176.600 -0.651 0.000 1.029 2021 E CA -0.490 55.506 56.400 -0.673 0.000 0.831 2021 E CB 2.147 31.109 29.700 -1.230 0.000 1.405 2021 E HN 0.176 nan 8.360 nan 0.000 0.463 2022 E N 1.953 121.855 120.200 -0.496 0.000 1.964 2022 E HA 0.121 4.471 4.350 -0.000 0.000 0.264 2022 E C -0.311 176.098 176.600 -0.318 0.000 1.120 2022 E CA -0.158 56.079 56.400 -0.272 0.000 1.061 2022 E CB -0.225 29.396 29.700 -0.131 0.000 1.190 2022 E HN 0.479 nan 8.360 nan 0.000 0.459 2023 F N 1.599 121.436 119.950 -0.189 0.000 2.699 2023 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 2023 F C 2.001 177.175 175.800 -1.043 0.000 1.154 2023 F CA -0.212 57.495 58.000 -0.489 0.000 1.457 2023 F CB 0.394 39.164 39.000 -0.383 0.000 1.106 2023 F HN 0.340 nan 8.300 nan 0.000 0.585 2024 V N -0.224 119.367 119.914 -0.538 0.000 2.720 2024 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 2024 V C 0.996 176.909 176.094 -0.301 0.000 1.082 2024 V CA 1.306 63.300 62.300 -0.510 0.000 1.101 2024 V CB -0.308 31.505 31.823 -0.016 0.000 0.693 2024 V HN 0.054 nan 8.190 nan 0.000 0.479 2025 E N 0.310 120.391 120.200 -0.198 0.000 2.200 2025 E HA 0.110 4.460 4.350 -0.000 0.000 0.283 2025 E C 0.831 177.391 176.600 -0.067 0.000 1.015 2025 E CA -0.071 56.291 56.400 -0.062 0.000 0.819 2025 E CB 1.643 31.355 29.700 0.019 0.000 1.081 2025 E HN 0.478 nan 8.360 nan 0.000 0.397 2026 E N 3.076 123.262 120.200 -0.023 0.000 2.114 2026 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 2026 E C 1.442 178.054 176.600 0.021 0.000 1.008 2026 E CA 1.179 57.564 56.400 -0.025 0.000 0.810 2026 E CB -0.058 29.655 29.700 0.022 0.000 0.739 2026 E HN 0.530 nan 8.360 nan 0.000 0.456 2027 F N 1.873 121.800 119.950 -0.039 0.000 2.126 2027 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 2027 F C 1.881 177.693 175.800 0.019 0.000 1.096 2027 F CA 1.692 59.681 58.000 -0.017 0.000 1.255 2027 F CB -0.249 38.741 39.000 -0.016 0.000 0.997 2027 F HN 0.046 nan 8.300 nan 0.000 0.479 2028 N N 0.475 119.152 118.700 -0.039 0.000 2.244 2028 N HA -0.103 4.636 4.740 -0.000 0.000 0.183 2028 N C 1.949 177.535 175.510 0.126 0.000 1.016 2028 N CA 1.061 54.087 53.050 -0.040 0.000 0.866 2028 N CB -0.386 38.107 38.487 0.010 0.000 0.980 2028 N HN 0.403 nan 8.380 nan 0.000 0.430 2029 R N 0.315 120.863 120.500 0.081 0.000 2.092 2029 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 2029 R C 1.899 178.240 176.300 0.069 0.000 1.119 2029 R CA 0.560 56.663 56.100 0.005 0.000 0.970 2029 R CB -0.377 29.844 30.300 -0.131 0.000 0.864 2029 R HN 0.095 nan 8.270 nan 0.000 0.440 2030 L N 1.674 122.858 121.223 -0.065 0.000 2.201 2030 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 2030 L C 1.781 178.628 176.870 -0.038 0.000 1.105 2030 L CA 1.707 56.486 54.840 -0.102 0.000 0.775 2030 L CB -0.214 41.719 42.059 -0.209 0.000 0.913 2030 L HN -0.054 nan 8.230 nan 0.000 0.440 2031 K N -0.689 119.612 120.400 -0.164 0.000 2.147 2031 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 2031 K C 1.851 178.474 176.600 0.038 0.000 1.049 2031 K CA 1.589 57.796 56.287 -0.133 0.000 0.936 2031 K CB -0.683 31.698 32.500 -0.198 0.000 0.722 2031 K HN 0.606 nan 8.250 nan 0.000 0.446 2032 T N -1.932 112.681 114.554 0.098 0.000 3.163 2032 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 2032 T C 1.069 175.802 174.700 0.055 0.000 1.156 2032 T CA 0.316 62.438 62.100 0.037 0.000 1.072 2032 T CB -0.318 68.480 68.868 -0.117 0.000 0.937 2032 T HN -0.051 nan 8.240 nan 0.000 0.528 2033 F N 0.967 120.931 119.950 0.023 0.000 2.660 2033 F HA 0.661 5.188 4.527 -0.000 0.000 0.297 2033 F C 2.092 177.945 175.800 0.088 0.000 1.132 2033 F CA -0.928 57.091 58.000 0.032 0.000 1.372 2033 F CB -0.449 38.408 39.000 -0.239 0.000 1.003 2033 F HN 0.231 nan 8.300 nan 0.000 0.524 2034 A N 0.609 123.567 122.820 0.229 0.000 1.917 2034 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 2034 A C 1.648 179.342 177.584 0.184 0.000 1.182 2034 A CA 2.090 54.226 52.037 0.165 0.000 0.633 2034 A CB -0.641 18.425 19.000 0.111 0.000 0.819 2034 A HN 0.495 nan 8.150 nan 0.000 0.448 2035 N N -1.897 116.956 118.700 0.255 0.000 2.273 2035 N HA 0.255 4.995 4.740 -0.000 0.000 0.231 2035 N C -0.322 175.349 175.510 0.267 0.000 1.134 2035 N CA -0.449 52.740 53.050 0.231 0.000 0.856 2035 N CB 0.262 38.863 38.487 0.190 0.000 1.068 2035 N HN 0.416 nan 8.380 nan 0.000 0.510 2036 F N 3.797 123.721 119.950 -0.044 0.000 2.607 2036 F HA 0.115 4.642 4.527 -0.000 0.000 0.374 2036 F C -1.620 174.077 175.800 -0.171 0.000 1.104 2036 F CA -2.472 55.235 58.000 -0.489 0.000 1.296 2036 F CB 0.343 39.049 39.000 -0.490 0.000 1.085 2036 F HN 0.095 nan 8.300 nan 0.000 0.584 2037 P HA -0.058 nan 4.420 nan 0.000 0.261 2037 P C 0.341 177.416 177.300 -0.374 0.000 1.183 2037 P CA 0.518 63.343 63.100 -0.458 0.000 0.761 2037 P CB 0.721 32.139 31.700 -0.471 0.000 0.785 2038 S N 3.027 118.633 115.700 -0.157 0.000 2.353 2038 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 2038 S C 1.775 176.333 174.600 -0.069 0.000 1.035 2038 S CA 1.259 59.416 58.200 -0.072 0.000 1.025 2038 S CB -1.528 61.652 63.200 -0.034 0.000 0.902 2038 S HN 0.590 nan 8.310 nan 0.000 0.440 2039 G N 1.578 110.329 108.800 -0.082 0.000 3.452 2039 G HA2 0.337 4.297 3.960 -0.000 0.000 0.258 2039 G HA3 0.337 4.297 3.960 -0.000 0.000 0.258 2039 G C -0.010 174.863 174.900 -0.045 0.000 1.305 2039 G CA -0.039 45.032 45.100 -0.049 0.000 1.514 2039 G HN 0.544 nan 8.290 nan 0.000 0.593 2040 S N 0.879 116.543 115.700 -0.060 0.000 2.545 2040 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 2040 S C -0.060 174.591 174.600 0.085 0.000 1.299 2040 S CA -1.299 56.897 58.200 -0.006 0.000 1.048 2040 S CB 1.485 64.673 63.200 -0.021 0.000 0.938 2040 S HN 0.193 nan 8.310 nan 0.000 0.496 2041 P HA -0.016 nan 4.420 nan 0.000 0.218 2041 P C -0.067 177.318 177.300 0.142 0.000 1.149 2041 P CA 0.706 63.919 63.100 0.188 0.000 0.817 2041 P CB 0.012 31.858 31.700 0.244 0.000 0.785 2042 V N 1.361 121.340 119.914 0.108 0.000 2.398 2042 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 2042 V C 0.776 176.842 176.094 -0.046 0.000 1.026 2042 V CA -0.717 61.569 62.300 -0.024 0.000 0.868 2042 V CB 1.431 33.149 31.823 -0.174 0.000 0.982 2042 V HN 0.166 nan 8.190 nan 0.000 0.443 2043 S N 4.106 119.751 115.700 -0.092 0.000 2.592 2043 S HA 0.494 4.963 4.470 -0.000 0.000 0.271 2043 S C 1.400 175.799 174.600 -0.335 0.000 1.326 2043 S CA 0.095 58.231 58.200 -0.107 0.000 1.024 2043 S CB 1.609 64.751 63.200 -0.096 0.000 0.921 2043 S HN 1.108 nan 8.310 nan 0.000 0.527 2044 A N 2.532 125.102 122.820 -0.416 0.000 1.917 2044 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 2044 A C 2.461 179.452 177.584 -0.989 0.000 1.182 2044 A CA 2.331 53.777 52.037 -0.984 0.000 0.633 2044 A CB -1.769 16.812 19.000 -0.697 0.000 0.819 2044 A HN 1.362 nan 8.150 nan 0.000 0.448 2045 S N -1.125 114.256 115.700 -0.532 0.000 2.383 2045 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 2045 S C 1.843 176.256 174.600 -0.312 0.000 1.026 2045 S CA 1.765 59.736 58.200 -0.382 0.000 0.981 2045 S CB -1.182 61.892 63.200 -0.209 0.000 0.818 2045 S HN 0.505 nan 8.310 nan 0.000 0.472 2046 T N 3.140 117.527 114.554 -0.277 0.000 2.746 2046 T HA 0.096 4.446 4.350 -0.000 0.000 0.267 2046 T C 1.721 176.296 174.700 -0.208 0.000 1.039 2046 T CA 1.446 63.430 62.100 -0.194 0.000 1.142 2046 T CB -0.527 68.238 68.868 -0.171 0.000 0.866 2046 T HN 0.307 nan 8.240 nan 0.000 0.444 2047 L N 0.626 121.627 121.223 -0.370 0.000 2.056 2047 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 2047 L C 3.054 179.861 176.870 -0.105 0.000 1.078 2047 L CA 1.134 55.830 54.840 -0.239 0.000 0.749 2047 L CB -0.649 41.119 42.059 -0.484 0.000 0.901 2047 L HN 0.222 nan 8.230 nan 0.000 0.433 2048 A N 0.112 122.667 122.820 -0.442 0.000 1.930 2048 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 2048 A C 2.422 179.913 177.584 -0.155 0.000 1.175 2048 A CA 1.551 53.407 52.037 -0.301 0.000 0.627 2048 A CB -0.576 18.140 19.000 -0.472 0.000 0.815 2048 A HN 0.340 nan 8.150 nan 0.000 0.443 2049 R N -0.259 120.167 120.500 -0.124 0.000 2.193 2049 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 2049 R C 1.578 177.946 176.300 0.113 0.000 1.110 2049 R CA 1.138 57.235 56.100 -0.005 0.000 0.988 2049 R CB -0.262 30.029 30.300 -0.015 0.000 0.871 2049 R HN 0.414 nan 8.270 nan 0.000 0.458 2050 A N -0.618 122.254 122.820 0.086 0.000 2.337 2050 A HA 0.294 4.614 4.320 -0.000 0.000 0.227 2050 A C 1.164 178.746 177.584 -0.004 0.000 1.259 2050 A CA 0.482 52.635 52.037 0.193 0.000 0.870 2050 A CB 0.060 19.201 19.000 0.234 0.000 0.927 2050 A HN 0.523 nan 8.150 nan 0.000 0.497 2051 G N -1.634 106.956 108.800 -0.351 0.000 2.176 2051 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.232 2051 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.232 2051 G C 0.053 174.736 174.900 -0.362 0.000 0.986 2051 G CA -0.022 44.594 45.100 -0.806 0.000 0.643 2051 G HN 0.366 nan 8.290 nan 0.000 0.522 2052 F N 0.673 120.591 119.950 -0.054 0.000 2.418 2052 F HA 0.658 5.185 4.527 -0.000 0.000 0.341 2052 F C 1.122 176.966 175.800 0.074 0.000 1.120 2052 F CA -0.615 57.389 58.000 0.006 0.000 1.232 2052 F CB 0.808 39.847 39.000 0.065 0.000 1.175 2052 F HN -0.076 nan 8.300 nan 0.000 0.569 2053 L N 2.962 124.295 121.223 0.184 0.000 2.334 2053 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 2053 L C -0.858 175.805 176.870 -0.345 0.000 1.013 2053 L CA -1.077 53.684 54.840 -0.131 0.000 0.816 2053 L CB 1.817 43.658 42.059 -0.364 0.000 1.278 2053 L HN 0.573 nan 8.230 nan 0.000 0.431 2054 Y N 0.791 120.427 120.300 -1.106 0.000 2.365 2054 Y HA 0.018 4.568 4.550 -0.000 0.000 0.340 2054 Y C 1.454 177.079 175.900 -0.459 0.000 1.016 2054 Y CA -0.587 56.872 58.100 -1.068 0.000 1.196 2054 Y CB 1.482 39.062 38.460 -1.466 0.000 1.167 2054 Y HN 0.822 nan 8.280 nan 0.000 0.509 2055 T N 1.026 115.295 114.554 -0.476 0.000 2.995 2055 T HA 0.093 4.443 4.350 -0.000 0.000 0.269 2055 T C 1.438 175.701 174.700 -0.728 0.000 1.091 2055 T CA 0.889 62.715 62.100 -0.455 0.000 1.128 2055 T CB -0.140 68.594 68.868 -0.224 0.000 0.891 2055 T HN 1.190 nan 8.240 nan 0.000 0.492 2056 G N 0.511 108.325 108.800 -1.644 0.000 2.213 2056 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 2056 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 2056 G C -0.157 174.376 174.900 -0.610 0.000 0.992 2056 G CA 0.101 44.419 45.100 -1.304 0.000 0.632 2056 G HN 0.740 nan 8.290 nan 0.000 0.511 2057 E N 0.942 120.910 120.200 -0.387 0.000 2.158 2057 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 2057 E C 1.278 177.955 176.600 0.127 0.000 0.911 2057 E CA 0.593 56.956 56.400 -0.062 0.000 0.767 2057 E CB 0.897 30.557 29.700 -0.067 0.000 1.120 2057 E HN 1.333 nan 8.360 nan 0.000 0.405 2058 G N 5.542 114.428 108.800 0.142 0.000 2.660 2058 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.321 2058 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.321 2058 G C 0.278 175.294 174.900 0.193 0.000 1.246 2058 G CA 0.849 46.023 45.100 0.123 0.000 1.000 2058 G HN 0.732 nan 8.290 nan 0.000 0.550 2059 D N -0.059 120.462 120.400 0.203 0.000 2.650 2059 D HA 0.293 4.933 4.640 -0.000 0.000 0.265 2059 D C 0.418 177.009 176.300 0.485 0.000 1.339 2059 D CA 0.560 54.750 54.000 0.316 0.000 0.816 2059 D CB -0.498 40.443 40.800 0.235 0.000 1.091 2059 D HN 0.420 nan 8.370 nan 0.000 0.483 2060 T N 0.887 115.669 114.554 0.379 0.000 2.761 2060 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 2060 T C 0.519 175.375 174.700 0.259 0.000 0.934 2060 T CA -0.450 61.794 62.100 0.241 0.000 1.091 2060 T CB 1.480 70.409 68.868 0.102 0.000 0.896 2060 T HN 0.234 nan 8.240 nan 0.000 0.515 2061 V N 1.595 121.605 119.914 0.160 0.000 3.046 2061 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 2061 V C -0.523 175.588 176.094 0.029 0.000 1.104 2061 V CA -1.446 60.880 62.300 0.043 0.000 1.006 2061 V CB 2.200 33.963 31.823 -0.100 0.000 1.058 2061 V HN 0.834 nan 8.190 nan 0.000 0.440 2062 R N 1.457 122.040 120.500 0.139 0.000 2.564 2062 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 2062 R C -0.942 175.523 176.300 0.276 0.000 1.031 2062 R CA -0.428 55.798 56.100 0.210 0.000 0.904 2062 R CB 1.649 32.002 30.300 0.088 0.000 1.199 2062 R HN 1.155 nan 8.270 nan 0.000 0.443 2063 C N 6.284 125.709 119.300 0.210 0.000 2.633 2063 C HA 0.076 4.536 4.460 -0.000 0.000 0.415 2063 C C 1.984 176.903 174.990 -0.119 0.000 1.393 2063 C CA -0.264 58.692 59.018 -0.104 0.000 1.700 2063 C CB -1.178 26.397 27.740 -0.275 0.000 2.541 2063 C HN 0.904 nan 8.230 nan 0.000 0.603 2064 F N 4.173 123.963 119.950 -0.268 0.000 2.293 2064 F HA 0.030 4.557 4.527 0.000 0.000 0.300 2064 F C 2.062 177.697 175.800 -0.275 0.000 1.086 2064 F CA 1.659 59.521 58.000 -0.229 0.000 1.375 2064 F CB -0.518 38.341 39.000 -0.234 0.000 1.045 2064 F HN 0.565 nan 8.300 nan 0.000 0.516 2065 S N -0.011 114.930 115.700 -1.265 0.000 2.398 2065 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 2065 S C 2.045 176.218 174.600 -0.712 0.000 1.046 2065 S CA 0.703 58.278 58.200 -1.041 0.000 0.953 2065 S CB -0.864 61.774 63.200 -0.937 0.000 0.856 2065 S HN 0.662 nan 8.310 nan 0.000 0.506 2066 C N 0.072 119.085 119.300 -0.479 0.000 2.799 2066 C HA 0.537 4.997 4.460 -0.000 0.000 0.267 2066 C C 1.070 175.941 174.990 -0.198 0.000 1.257 2066 C CA 0.456 59.316 59.018 -0.262 0.000 1.702 2066 C CB -1.979 25.736 27.740 -0.041 0.000 1.934 2066 C HN 0.809 nan 8.230 nan 0.000 0.594 2067 H N -0.415 118.640 119.070 -0.026 0.000 3.366 2067 H HA -0.157 4.399 4.556 -0.000 0.000 0.233 2067 H C 0.802 176.148 175.328 0.030 0.000 1.102 2067 H CA 0.628 56.677 56.048 0.002 0.000 1.184 2067 H CB -1.825 27.937 29.762 -0.000 0.000 1.216 2067 H HN 0.871 nan 8.280 nan 0.000 0.317 2068 A N 0.811 123.693 122.820 0.103 0.000 2.462 2068 A HA 0.650 4.970 4.320 -0.000 0.000 0.243 2068 A C 0.799 178.465 177.584 0.137 0.000 1.076 2068 A CA 0.222 52.326 52.037 0.113 0.000 0.773 2068 A CB 0.316 19.387 19.000 0.118 0.000 1.010 2068 A HN 0.653 nan 8.150 nan 0.000 0.493 2069 A N 1.973 124.850 122.820 0.095 0.000 2.312 2069 A HA 0.671 4.991 4.320 -0.000 0.000 0.326 2069 A C -0.460 177.134 177.584 0.017 0.000 1.172 2069 A CA -0.431 51.645 52.037 0.066 0.000 0.821 2069 A CB 0.840 19.860 19.000 0.034 0.000 1.166 2069 A HN 1.228 nan 8.150 nan 0.000 0.493 2070 V N 2.809 122.696 119.914 -0.045 0.000 2.841 2070 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 2070 V C -0.932 175.044 176.094 -0.198 0.000 1.090 2070 V CA -0.634 61.562 62.300 -0.173 0.000 0.930 2070 V CB 1.984 33.676 31.823 -0.218 0.000 1.014 2070 V HN 1.145 nan 8.190 nan 0.000 0.425 2071 D N 2.011 122.177 120.400 -0.390 0.000 3.009 2071 D HA 0.402 5.042 4.640 -0.000 0.000 0.318 2071 D C -0.171 175.795 176.300 -0.555 0.000 1.273 2071 D CA -1.076 52.734 54.000 -0.317 0.000 1.001 2071 D CB 0.766 41.518 40.800 -0.079 0.000 1.411 2071 D HN 0.374 nan 8.370 nan 0.000 0.577 2072 R N -1.034 119.324 120.500 -0.237 0.000 3.251 2072 R HA -0.185 4.155 4.340 -0.000 0.000 0.249 2072 R C -0.861 175.297 176.300 -0.236 0.000 0.949 2072 R CA 0.232 56.228 56.100 -0.172 0.000 0.645 2072 R CB -1.866 28.341 30.300 -0.156 0.000 1.065 2072 R HN 0.363 nan 8.270 nan 0.000 0.452 2073 W N 0.763 122.073 121.300 0.016 0.000 2.158 2073 W HA 0.141 4.801 4.660 -0.000 0.000 0.339 2073 W C 1.091 177.632 176.519 0.037 0.000 1.294 2073 W CA 0.141 57.502 57.345 0.028 0.000 1.231 2073 W CB 0.413 29.904 29.460 0.053 0.000 1.143 2073 W HN 0.242 nan 8.180 nan 0.000 0.571 2074 Q N 1.012 120.968 119.800 0.259 0.000 2.484 2074 Q HA 0.234 4.574 4.340 -0.000 0.000 0.285 2074 Q C -1.385 174.742 176.000 0.211 0.000 1.097 2074 Q CA -1.522 54.397 55.803 0.193 0.000 0.802 2074 Q CB 2.075 30.882 28.738 0.116 0.000 1.444 2074 Q HN 0.406 nan 8.270 nan 0.000 0.429 2075 Y N 0.312 120.672 120.300 0.099 0.000 2.620 2075 Y HA 0.235 4.785 4.550 -0.000 0.000 0.330 2075 Y C 1.173 177.122 175.900 0.082 0.000 1.186 2075 Y CA 2.212 60.361 58.100 0.082 0.000 1.467 2075 Y CB 0.223 38.715 38.460 0.054 0.000 1.262 2075 Y HN 0.862 nan 8.280 nan 0.000 0.550 2076 G N 3.496 111.909 108.800 -0.644 0.000 2.175 2076 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 2076 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 2076 G C -0.126 174.701 174.900 -0.121 0.000 0.982 2076 G CA 0.006 44.856 45.100 -0.416 0.000 0.641 2076 G HN 0.629 nan 8.290 nan 0.000 0.527 2077 D N 0.436 120.834 120.400 -0.003 0.000 2.357 2077 D HA 0.506 5.146 4.640 -0.000 0.000 0.242 2077 D C 0.449 176.830 176.300 0.134 0.000 1.153 2077 D CA 0.803 54.880 54.000 0.128 0.000 0.918 2077 D CB 1.500 42.493 40.800 0.323 0.000 1.181 2077 D HN 0.223 nan 8.370 nan 0.000 0.435 2078 S N 0.347 116.154 115.700 0.179 0.000 2.474 2078 S HA 0.503 4.973 4.470 -0.000 0.000 0.321 2078 S C 0.859 175.638 174.600 0.299 0.000 1.080 2078 S CA -0.443 57.856 58.200 0.165 0.000 1.106 2078 S CB 1.210 64.483 63.200 0.122 0.000 0.984 2078 S HN 0.401 nan 8.310 nan 0.000 0.464 2079 A N 5.034 128.003 122.820 0.248 0.000 1.883 2079 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 2079 A C 2.033 179.908 177.584 0.485 0.000 1.186 2079 A CA 2.065 54.310 52.037 0.346 0.000 0.624 2079 A CB -1.098 17.964 19.000 0.103 0.000 0.822 2079 A HN 0.826 nan 8.150 nan 0.000 0.444 2080 V N -0.153 119.940 119.914 0.299 0.000 2.427 2080 V HA -0.148 3.971 4.120 -0.000 0.000 0.248 2080 V C 2.792 179.029 176.094 0.238 0.000 1.051 2080 V CA 1.821 64.269 62.300 0.247 0.000 1.048 2080 V CB -1.398 30.498 31.823 0.122 0.000 0.666 2080 V HN 0.640 nan 8.190 nan 0.000 0.456 2081 G N -0.079 108.847 108.800 0.210 0.000 2.459 2081 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 2081 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 2081 G C 1.750 176.775 174.900 0.209 0.000 1.183 2081 G CA 0.816 46.018 45.100 0.170 0.000 0.776 2081 G HN 0.421 nan 8.290 nan 0.000 0.552 2082 R N -0.836 119.834 120.500 0.284 0.000 2.081 2082 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 2082 R C 2.286 178.791 176.300 0.341 0.000 1.131 2082 R CA 1.257 57.503 56.100 0.244 0.000 0.960 2082 R CB -0.654 29.754 30.300 0.180 0.000 0.856 2082 R HN 0.658 nan 8.270 nan 0.000 0.436 2083 H N 0.612 119.907 119.070 0.376 0.000 2.319 2083 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 2083 H C 2.354 177.789 175.328 0.179 0.000 1.097 2083 H CA 1.637 57.900 56.048 0.359 0.000 1.285 2083 H CB 0.147 30.074 29.762 0.274 0.000 1.368 2083 H HN 0.029 nan 8.280 nan 0.000 0.495 2084 R N 0.948 121.588 120.500 0.233 0.000 2.148 2084 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 2084 R C 2.379 178.746 176.300 0.112 0.000 1.103 2084 R CA 1.483 57.639 56.100 0.092 0.000 0.983 2084 R CB -0.064 30.260 30.300 0.041 0.000 0.874 2084 R HN 0.295 nan 8.270 nan 0.000 0.451 2085 K N 0.356 120.839 120.400 0.138 0.000 2.026 2085 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 2085 K C 1.781 178.437 176.600 0.095 0.000 1.048 2085 K CA 1.844 58.190 56.287 0.098 0.000 0.929 2085 K CB 0.039 32.591 32.500 0.087 0.000 0.713 2085 K HN 0.218 nan 8.250 nan 0.000 0.439 2086 V N -2.428 117.565 119.914 0.131 0.000 3.406 2086 V HA 0.160 4.280 4.120 -0.000 0.000 0.263 2086 V C 0.185 176.350 176.094 0.119 0.000 1.172 2086 V CA 0.413 62.779 62.300 0.111 0.000 1.140 2086 V CB 0.652 32.543 31.823 0.114 0.000 0.784 2086 V HN 0.120 nan 8.190 nan 0.000 0.467 2087 S N 1.118 116.907 115.700 0.147 0.000 2.564 2087 S HA 0.409 4.879 4.470 -0.000 0.000 0.141 2087 S C -2.174 172.467 174.600 0.068 0.000 1.474 2087 S CA -0.404 57.865 58.200 0.114 0.000 1.236 2087 S CB 1.536 64.836 63.200 0.167 0.000 1.481 2087 S HN 0.347 nan 8.310 nan 0.000 0.397 2088 P HA -0.019 nan 4.420 nan 0.000 0.222 2088 P C 0.717 178.013 177.300 -0.007 0.000 1.147 2088 P CA 1.028 64.136 63.100 0.014 0.000 0.790 2088 P CB 0.105 31.814 31.700 0.015 0.000 0.780 2089 N N -1.687 117.011 118.700 -0.003 0.000 2.236 2089 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 2089 N C 0.219 175.709 175.510 -0.033 0.000 1.114 2089 N CA -0.108 52.931 53.050 -0.019 0.000 0.859 2089 N CB -0.616 37.861 38.487 -0.017 0.000 0.982 2089 N HN 0.134 nan 8.380 nan 0.000 0.493 2090 C N 2.125 121.413 119.300 -0.021 0.000 2.378 2090 C HA -0.012 4.448 4.460 -0.000 0.000 0.395 2090 C C 2.027 176.996 174.990 -0.035 0.000 1.476 2090 C CA -0.086 58.920 59.018 -0.021 0.000 1.541 2090 C CB -0.197 27.550 27.740 0.011 0.000 2.524 2090 C HN 0.439 nan 8.230 nan 0.000 0.595 2091 R N 2.906 123.368 120.500 -0.064 0.000 2.120 2091 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 2091 R C 1.789 178.183 176.300 0.157 0.000 1.123 2091 R CA 1.918 57.968 56.100 -0.084 0.000 0.975 2091 R CB -0.325 29.704 30.300 -0.452 0.000 0.866 2091 R HN 0.893 nan 8.270 nan 0.000 0.446 2092 F N 1.594 121.618 119.950 0.123 0.000 2.051 2092 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 2092 F C 1.957 177.796 175.800 0.065 0.000 1.122 2092 F CA 1.296 59.427 58.000 0.219 0.000 1.201 2092 F CB -0.167 38.849 39.000 0.027 0.000 0.978 2092 F HN -0.158 nan 8.300 nan 0.000 0.472 2093 I N 0.859 121.345 120.570 -0.140 0.000 2.530 2093 I HA -0.297 3.873 4.170 -0.000 0.000 0.257 2093 I C 1.304 177.295 176.117 -0.209 0.000 1.179 2093 I CA 1.313 62.447 61.300 -0.276 0.000 1.440 2093 I CB -1.470 36.371 38.000 -0.265 0.000 1.087 2093 I HN 0.350 nan 8.210 nan 0.000 0.440 2094 N N 0.477 119.102 118.700 -0.125 0.000 2.235 2094 N HA 0.112 4.852 4.740 -0.000 0.000 0.209 2094 N C 1.363 176.839 175.510 -0.057 0.000 1.122 2094 N CA 0.812 53.816 53.050 -0.077 0.000 0.845 2094 N CB 1.031 39.495 38.487 -0.038 0.000 1.004 2094 N HN 0.443 nan 8.380 nan 0.000 0.499 2095 G N 1.350 110.098 108.800 -0.088 0.000 2.159 2095 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.256 2095 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.256 2095 G C 0.617 175.519 174.900 0.003 0.000 0.977 2095 G CA 0.214 45.280 45.100 -0.056 0.000 0.652 2095 G HN 0.428 nan 8.290 nan 0.000 0.531 2096 F N 0.680 120.537 119.950 -0.154 0.000 2.154 2096 F HA -0.058 4.469 4.527 0.000 0.000 0.301 2096 F C 2.123 177.713 175.800 -0.349 0.000 1.087 2096 F CA 2.270 60.092 58.000 -0.297 0.000 1.274 2096 F CB -0.035 38.683 39.000 -0.470 0.000 1.009 2096 F HN 0.301 nan 8.300 nan 0.000 0.485 2097 Y N 0.230 120.639 120.300 0.180 0.000 2.466 2097 Y HA 0.230 4.780 4.550 -0.000 0.000 0.272 2097 Y C 0.746 176.666 175.900 0.033 0.000 1.169 2097 Y CA -0.553 57.626 58.100 0.131 0.000 1.285 2097 Y CB -0.588 38.102 38.460 0.384 0.000 1.078 2097 Y HN -0.151 nan 8.280 nan 0.000 0.523 2098 L N 1.311 122.577 121.223 0.072 0.000 2.543 2098 L HA -0.082 4.258 4.340 -0.000 0.000 0.285 2098 L C 0.996 177.867 176.870 0.002 0.000 1.236 2098 L CA 0.037 54.893 54.840 0.028 0.000 0.871 2098 L CB 0.374 42.419 42.059 -0.023 0.000 1.121 2098 L HN 0.230 nan 8.230 nan 0.000 0.501 2099 E N 0.000 120.211 120.200 0.018 0.000 2.725 2099 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2099 E CA 0.000 56.403 56.400 0.005 0.000 0.976 2099 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2099 E HN 0.000 nan 8.360 nan 0.000 0.440