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 1luq_1_B DATA FIRST_RESID 2016 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 2016 G HA2 0.000 nan 3.960 nan 0.000 0.244 2016 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2016 G C 0.000 174.807 174.900 -0.155 0.000 0.946 2016 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 2017 I N 2.273 122.536 120.570 -0.511 0.000 2.286 2017 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 2017 I C 1.247 177.324 176.117 -0.067 0.000 1.115 2017 I CA 0.995 62.075 61.300 -0.367 0.000 1.392 2017 I CB -0.351 37.227 38.000 -0.703 0.000 1.065 2017 I HN 0.012 nan 8.210 nan 0.000 0.418 2018 T N 1.713 116.152 114.554 -0.192 0.000 2.908 2018 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 2018 T C 0.284 174.895 174.700 -0.148 0.000 1.019 2018 T CA 0.746 62.741 62.100 -0.175 0.000 1.152 2018 T CB 0.574 69.339 68.868 -0.171 0.000 0.966 2018 T HN 0.666 nan 8.240 nan 0.000 0.540 2019 G N 2.295 110.973 108.800 -0.203 0.000 2.352 2019 G HA2 0.337 4.297 3.960 -0.000 0.000 0.283 2019 G HA3 0.337 4.297 3.960 -0.000 0.000 0.283 2019 G C -1.085 173.580 174.900 -0.393 0.000 1.308 2019 G CA -0.922 43.984 45.100 -0.323 0.000 0.892 2019 G HN 0.624 nan 8.290 nan 0.000 0.504 2020 T N 0.860 115.125 114.554 -0.481 0.000 2.758 2020 T HA 0.606 4.955 4.350 -0.000 0.000 0.285 2020 T C -1.107 173.216 174.700 -0.627 0.000 0.981 2020 T CA 0.150 61.969 62.100 -0.469 0.000 0.965 2020 T CB 0.704 69.363 68.868 -0.349 0.000 0.927 2020 T HN 0.429 nan 8.240 nan 0.000 0.448 2021 W N 2.031 123.017 121.300 -0.523 0.000 2.799 2021 W HA 0.681 5.340 4.660 -0.000 0.000 0.349 2021 W C -1.066 175.228 176.519 -0.375 0.000 1.100 2021 W CA -0.896 56.302 57.345 -0.245 0.000 1.174 2021 W CB 1.205 30.662 29.460 -0.006 0.000 1.427 2021 W HN 0.548 nan 8.180 nan 0.000 0.547 2022 Y N 1.098 121.717 120.300 0.531 0.000 2.492 2022 Y HA 0.269 4.818 4.550 -0.000 0.000 0.346 2022 Y C 0.394 176.463 175.900 0.281 0.000 0.997 2022 Y CA -1.387 56.916 58.100 0.337 0.000 1.025 2022 Y CB 1.497 40.055 38.460 0.164 0.000 1.263 2022 Y HN 0.493 nan 8.280 nan 0.000 0.454 2023 N N 0.766 119.570 118.700 0.174 0.000 2.643 2023 N HA 0.126 4.866 4.740 -0.000 0.000 0.305 2023 N C 0.589 176.096 175.510 -0.005 0.000 1.283 2023 N CA -0.706 52.221 53.050 -0.206 0.000 0.946 2023 N CB 0.851 38.883 38.487 -0.757 0.000 1.149 2023 N HN 0.648 nan 8.380 nan 0.000 0.600 2024 Q N 0.225 120.002 119.800 -0.039 0.000 2.436 2024 Q HA -0.021 4.319 4.340 -0.000 0.000 0.209 2024 Q C 1.307 177.327 176.000 0.033 0.000 0.965 2024 Q CA 1.208 57.024 55.803 0.021 0.000 0.910 2024 Q CB -0.414 28.340 28.738 0.027 0.000 0.980 2024 Q HN 0.742 nan 8.270 nan 0.000 0.491 2025 L N -0.306 120.941 121.223 0.039 0.000 2.529 2025 L HA 0.270 4.609 4.340 -0.000 0.000 0.223 2025 L C 1.236 178.146 176.870 0.067 0.000 1.113 2025 L CA 0.481 55.353 54.840 0.054 0.000 0.861 2025 L CB -0.035 42.065 42.059 0.067 0.000 1.012 2025 L HN 0.434 nan 8.230 nan 0.000 0.461 2026 G N -0.533 108.320 108.800 0.088 0.000 2.157 2026 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.239 2026 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.239 2026 G C 0.305 175.302 174.900 0.161 0.000 0.982 2026 G CA 0.193 45.362 45.100 0.116 0.000 0.650 2026 G HN 0.280 nan 8.290 nan 0.000 0.527 2027 S N 0.537 116.328 115.700 0.151 0.000 2.579 2027 S HA 0.532 5.001 4.470 -0.000 0.000 0.275 2027 S C 0.481 175.122 174.600 0.068 0.000 1.345 2027 S CA 0.642 58.906 58.200 0.105 0.000 1.031 2027 S CB 1.251 64.542 63.200 0.152 0.000 0.892 2027 S HN 0.446 nan 8.310 nan 0.000 0.529 2028 T N 3.446 117.944 114.554 -0.093 0.000 2.770 2028 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 2028 T C -1.028 173.483 174.700 -0.314 0.000 0.988 2028 T CA -0.299 61.699 62.100 -0.169 0.000 0.957 2028 T CB 0.265 69.091 68.868 -0.069 0.000 0.930 2028 T HN 0.433 nan 8.240 nan 0.000 0.443 2029 F N 5.368 125.054 119.950 -0.440 0.000 2.382 2029 F HA 0.620 5.147 4.527 0.000 0.000 0.361 2029 F C -1.221 174.394 175.800 -0.309 0.000 1.109 2029 F CA -2.067 55.657 58.000 -0.460 0.000 1.031 2029 F CB 0.223 38.907 39.000 -0.525 0.000 1.234 2029 F HN 0.432 nan 8.300 nan 0.000 0.445 2030 I N 7.351 127.709 120.570 -0.354 0.000 2.339 2030 I HA 0.523 4.692 4.170 -0.000 0.000 0.290 2030 I C -0.893 174.922 176.117 -0.505 0.000 0.994 2030 I CA -0.994 60.066 61.300 -0.399 0.000 1.191 2030 I CB 1.603 39.465 38.000 -0.229 0.000 1.343 2030 I HN 0.396 nan 8.210 nan 0.000 0.458 2031 V N 5.214 124.768 119.914 -0.599 0.000 2.971 2031 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 2031 V C -0.614 175.260 176.094 -0.367 0.000 1.130 2031 V CA -0.056 61.894 62.300 -0.584 0.000 0.964 2031 V CB 2.841 34.036 31.823 -1.047 0.000 1.029 2031 V HN 0.751 nan 8.190 nan 0.000 0.427 2032 T N 5.045 119.436 114.554 -0.271 0.000 2.792 2032 T HA 0.705 5.054 4.350 -0.000 0.000 0.280 2032 T C -0.278 174.306 174.700 -0.192 0.000 0.990 2032 T CA 0.062 62.042 62.100 -0.200 0.000 0.960 2032 T CB 1.424 70.213 68.868 -0.131 0.000 0.939 2032 T HN 1.097 nan 8.240 nan 0.000 0.439 2033 A N 2.897 125.581 122.820 -0.228 0.000 2.294 2033 A HA 0.702 5.022 4.320 -0.000 0.000 0.316 2033 A C 0.846 178.423 177.584 -0.011 0.000 1.359 2033 A CA -0.633 51.255 52.037 -0.250 0.000 0.956 2033 A CB -0.034 18.558 19.000 -0.681 0.000 1.155 2033 A HN 0.938 nan 8.150 nan 0.000 0.544 2034 G N 0.647 109.523 108.800 0.127 0.000 2.569 2034 G HA2 0.453 4.413 3.960 -0.000 0.000 0.249 2034 G HA3 0.453 4.413 3.960 -0.000 0.000 0.249 2034 G C 1.101 176.108 174.900 0.178 0.000 1.216 2034 G CA 0.102 45.270 45.100 0.112 0.000 0.845 2034 G HN 1.265 nan 8.290 nan 0.000 0.568 2035 A N 0.281 123.155 122.820 0.089 0.000 1.978 2035 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 2035 A C 1.749 179.350 177.584 0.029 0.000 1.170 2035 A CA 2.090 54.172 52.037 0.075 0.000 0.636 2035 A CB -0.104 18.916 19.000 0.033 0.000 0.810 2035 A HN 0.555 nan 8.150 nan 0.000 0.448 2036 D N -2.916 117.480 120.400 -0.007 0.000 2.424 2036 D HA 0.370 5.010 4.640 -0.000 0.000 0.220 2036 D C 0.915 177.125 176.300 -0.150 0.000 1.150 2036 D CA 0.929 54.887 54.000 -0.071 0.000 0.831 2036 D CB 0.131 40.908 40.800 -0.039 0.000 0.981 2036 D HN 0.442 nan 8.370 nan 0.000 0.500 2037 G N -0.592 108.072 108.800 -0.226 0.000 2.205 2037 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.180 2037 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.180 2037 G C 0.495 175.375 174.900 -0.034 0.000 1.004 2037 G CA -0.122 44.711 45.100 -0.446 0.000 0.670 2037 G HN 0.532 nan 8.290 nan 0.000 0.496 2038 A N 0.467 123.358 122.820 0.119 0.000 2.371 2038 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 2038 A C 0.190 177.910 177.584 0.228 0.000 1.089 2038 A CA 0.165 52.290 52.037 0.146 0.000 0.794 2038 A CB 0.412 19.461 19.000 0.080 0.000 1.029 2038 A HN 0.813 nan 8.150 nan 0.000 0.488 2039 L N 1.887 123.203 121.223 0.156 0.000 2.341 2039 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 2039 L C -0.437 176.444 176.870 0.018 0.000 1.005 2039 L CA -0.300 54.573 54.840 0.056 0.000 0.818 2039 L CB 2.248 44.347 42.059 0.067 0.000 1.259 2039 L HN 0.734 nan 8.230 nan 0.000 0.418 2040 T N 1.531 116.057 114.554 -0.047 0.000 2.921 2040 T HA 0.800 5.150 4.350 -0.000 0.000 0.297 2040 T C -0.026 174.618 174.700 -0.093 0.000 1.013 2040 T CA -0.564 61.511 62.100 -0.041 0.000 0.990 2040 T CB 2.231 71.082 68.868 -0.027 0.000 1.023 2040 T HN 0.923 nan 8.240 nan 0.000 0.447 2041 G N 1.468 110.225 108.800 -0.071 0.000 2.393 2041 G HA2 0.663 4.623 3.960 -0.000 0.000 0.264 2041 G HA3 0.663 4.623 3.960 -0.000 0.000 0.264 2041 G C -1.079 173.805 174.900 -0.026 0.000 1.221 2041 G CA -0.080 44.962 45.100 -0.098 0.000 0.912 2041 G HN 1.007 nan 8.290 nan 0.000 0.483 2042 T N -2.804 111.740 114.554 -0.016 0.000 2.896 2042 T HA 0.706 5.056 4.350 -0.000 0.000 0.297 2042 T C -1.758 173.038 174.700 0.160 0.000 1.108 2042 T CA -0.648 61.495 62.100 0.073 0.000 1.004 2042 T CB 2.479 71.374 68.868 0.044 0.000 1.159 2042 T HN 1.030 nan 8.240 nan 0.000 0.499 2043 Y N 0.322 120.693 120.300 0.119 0.000 2.406 2043 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 2043 Y C -0.570 175.523 175.900 0.321 0.000 0.975 2043 Y CA -0.835 57.375 58.100 0.183 0.000 1.056 2043 Y CB 2.063 40.586 38.460 0.106 0.000 1.210 2043 Y HN 0.967 nan 8.280 nan 0.000 0.448 2044 E N 4.420 124.715 120.200 0.159 0.000 2.182 2044 E HA 0.691 5.041 4.350 -0.000 0.000 0.258 2044 E C -1.447 175.321 176.600 0.281 0.000 0.879 2044 E CA -0.820 55.759 56.400 0.298 0.000 0.754 2044 E CB 0.926 30.712 29.700 0.143 0.000 1.162 2044 E HN 0.768 nan 8.360 nan 0.000 0.419 2045 A N 3.246 126.375 122.820 0.515 0.000 2.363 2045 A HA 0.561 4.881 4.320 -0.000 0.000 0.270 2045 A C 0.746 178.444 177.584 0.191 0.000 1.121 2045 A CA 0.270 52.544 52.037 0.394 0.000 0.800 2045 A CB 1.076 20.215 19.000 0.232 0.000 1.052 2045 A HN 0.787 nan 8.150 nan 0.000 0.493 2046 A N 2.021 124.925 122.820 0.140 0.000 2.218 2046 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 2046 A C 0.808 178.414 177.584 0.036 0.000 1.168 2046 A CA 1.126 53.212 52.037 0.082 0.000 0.804 2046 A CB -0.608 18.442 19.000 0.083 0.000 0.834 2046 A HN 1.898 nan 8.150 nan 0.000 0.482 2047 V N -5.517 114.398 119.914 0.001 0.000 3.130 2047 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 2047 V C 0.189 176.198 176.094 -0.142 0.000 1.158 2047 V CA -0.370 61.899 62.300 -0.052 0.000 1.029 2047 V CB 0.831 32.626 31.823 -0.047 0.000 1.057 2047 V HN 1.866 nan 8.190 nan 0.000 0.436 2048 G N 1.797 110.501 108.800 -0.159 0.000 2.660 2048 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.247 2048 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.247 2048 G C -0.492 174.277 174.900 -0.218 0.000 1.328 2048 G CA 0.065 45.017 45.100 -0.247 0.000 0.884 2048 G HN 1.747 nan 8.290 nan 0.000 0.531 2049 N N 1.238 119.774 118.700 -0.273 0.000 2.968 2049 N HA 0.607 5.347 4.740 -0.000 0.000 0.271 2049 N C 0.050 175.469 175.510 -0.152 0.000 1.174 2049 N CA 0.938 53.887 53.050 -0.168 0.000 1.096 2049 N CB -0.312 38.085 38.487 -0.149 0.000 1.403 2049 N HN 1.589 nan 8.380 nan 0.000 0.522 2050 A N 2.161 124.950 122.820 -0.052 0.000 2.566 2050 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 2050 A C -1.265 176.460 177.584 0.235 0.000 1.059 2050 A CA -0.850 51.261 52.037 0.124 0.000 0.691 2050 A CB 1.118 20.049 19.000 -0.114 0.000 1.282 2050 A HN 0.558 nan 8.150 nan 0.000 0.401 2051 E N 1.221 121.649 120.200 0.381 0.000 2.372 2051 E HA 0.697 5.047 4.350 -0.000 0.000 0.279 2051 E C -0.077 176.610 176.600 0.146 0.000 0.946 2051 E CA -0.140 56.377 56.400 0.195 0.000 0.769 2051 E CB 1.640 31.369 29.700 0.050 0.000 1.230 2051 E HN 1.917 nan 8.360 nan 0.000 0.442 2052 S N 0.581 116.301 115.700 0.034 0.000 3.443 2052 S HA -0.219 4.251 4.470 -0.000 0.000 0.635 2052 S C -0.465 174.181 174.600 0.076 0.000 2.555 2052 S CA 0.688 58.863 58.200 -0.042 0.000 2.778 2052 S CB -0.326 62.717 63.200 -0.262 0.000 0.331 2052 S HN 0.710 nan 8.310 nan 0.000 1.765 2053 R N 0.066 120.569 120.500 0.005 0.000 2.486 2053 R HA 0.598 4.938 4.340 -0.000 0.000 0.286 2053 R C -1.175 175.050 176.300 -0.124 0.000 0.999 2053 R CA -0.252 55.893 56.100 0.075 0.000 0.993 2053 R CB 0.686 31.020 30.300 0.057 0.000 1.084 2053 R HN 0.478 nan 8.270 nan 0.000 0.487 2054 Y N -0.094 120.308 120.300 0.171 0.000 2.485 2054 Y HA 0.257 4.807 4.550 -0.001 0.000 0.345 2054 Y C 0.150 176.075 175.900 0.041 0.000 0.998 2054 Y CA -0.997 57.160 58.100 0.095 0.000 1.059 2054 Y CB 1.539 40.003 38.460 0.006 0.000 1.234 2054 Y HN 0.189 nan 8.280 nan 0.000 0.461 2055 V N 4.681 124.676 119.914 0.134 0.000 2.655 2055 V HA 0.150 4.269 4.120 -0.000 0.000 0.300 2055 V C -0.135 176.000 176.094 0.068 0.000 1.044 2055 V CA -0.038 62.308 62.300 0.076 0.000 1.095 2055 V CB 0.225 32.075 31.823 0.045 0.000 0.952 2055 V HN 0.587 nan 8.190 nan 0.000 0.485 2056 L N 3.044 124.308 121.223 0.068 0.000 2.354 2056 L HA 1.031 5.370 4.340 -0.000 0.000 0.264 2056 L C -0.479 176.438 176.870 0.078 0.000 1.008 2056 L CA -0.221 54.673 54.840 0.091 0.000 0.819 2056 L CB 2.406 44.539 42.059 0.123 0.000 1.339 2056 L HN 0.556 nan 8.230 nan 0.000 0.420 2057 T N 0.170 114.797 114.554 0.122 0.000 2.923 2057 T HA 0.891 5.241 4.350 -0.000 0.000 0.311 2057 T C -0.556 174.256 174.700 0.186 0.000 1.183 2057 T CA 0.180 62.347 62.100 0.112 0.000 1.020 2057 T CB 1.480 70.392 68.868 0.074 0.000 1.165 2057 T HN 1.386 nan 8.240 nan 0.000 0.482 2058 G N 2.542 111.450 108.800 0.181 0.000 2.570 2058 G HA2 0.702 4.662 3.960 -0.000 0.000 0.310 2058 G HA3 0.702 4.662 3.960 -0.000 0.000 0.310 2058 G C -1.995 173.019 174.900 0.189 0.000 1.266 2058 G CA -0.760 44.478 45.100 0.229 0.000 0.825 2058 G HN 0.725 nan 8.290 nan 0.000 0.483 2059 R N -1.080 119.548 120.500 0.214 0.000 2.740 2059 R HA 0.607 4.947 4.340 -0.000 0.000 0.273 2059 R C -1.655 174.807 176.300 0.270 0.000 0.998 2059 R CA -0.647 55.565 56.100 0.186 0.000 0.900 2059 R CB 1.683 32.039 30.300 0.093 0.000 1.223 2059 R HN 0.881 nan 8.270 nan 0.000 0.466 2060 Y N -2.210 118.122 120.300 0.054 0.000 2.615 2060 Y HA 0.445 4.995 4.550 -0.001 0.000 0.341 2060 Y C -0.747 175.175 175.900 0.036 0.000 1.089 2060 Y CA -1.722 56.410 58.100 0.052 0.000 1.049 2060 Y CB 0.953 39.430 38.460 0.029 0.000 1.296 2060 Y HN 0.430 nan 8.280 nan 0.000 0.470 2061 D N 1.374 121.754 120.400 -0.034 0.000 2.342 2061 D HA 0.130 4.769 4.640 -0.000 0.000 0.260 2061 D C 0.605 176.769 176.300 -0.226 0.000 1.278 2061 D CA 0.472 54.401 54.000 -0.120 0.000 0.910 2061 D CB 0.787 41.604 40.800 0.029 0.000 1.079 2061 D HN 0.679 nan 8.370 nan 0.000 0.496 2062 S N 2.260 117.695 115.700 -0.442 0.000 2.631 2062 S HA 0.286 4.756 4.470 -0.000 0.000 0.217 2062 S C 0.735 175.286 174.600 -0.082 0.000 0.958 2062 S CA -0.196 57.794 58.200 -0.349 0.000 0.920 2062 S CB 0.306 63.226 63.200 -0.466 0.000 0.776 2062 S HN 0.466 nan 8.310 nan 0.000 0.517 2063 A N 2.382 125.176 122.820 -0.044 0.000 3.409 2063 A HA 0.574 4.893 4.320 -0.000 0.000 0.282 2063 A C -2.688 174.912 177.584 0.028 0.000 1.064 2063 A CA -1.217 50.822 52.037 0.004 0.000 0.889 2063 A CB 0.378 19.372 19.000 -0.010 0.000 1.251 2063 A HN 0.345 nan 8.150 nan 0.000 0.538 2064 P HA 0.383 nan 4.420 nan 0.000 0.271 2064 P C 0.502 177.839 177.300 0.062 0.000 1.244 2064 P CA 0.058 63.204 63.100 0.077 0.000 0.793 2064 P CB 0.682 32.456 31.700 0.123 0.000 0.984 2065 A N 0.864 123.719 122.820 0.059 0.000 2.429 2065 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 2065 A C 1.033 178.649 177.584 0.053 0.000 1.088 2065 A CA 0.467 52.533 52.037 0.048 0.000 0.784 2065 A CB -0.660 18.367 19.000 0.044 0.000 1.038 2065 A HN 0.647 nan 8.150 nan 0.000 0.501 2066 T N -1.938 112.642 114.554 0.043 0.000 3.269 2066 T HA 0.263 4.613 4.350 -0.000 0.000 0.269 2066 T C -0.140 174.583 174.700 0.038 0.000 0.993 2066 T CA 0.342 62.468 62.100 0.043 0.000 0.909 2066 T CB -0.215 68.675 68.868 0.037 0.000 1.115 2066 T HN 0.672 nan 8.240 nan 0.000 0.543 2067 D N 0.139 120.562 120.400 0.038 0.000 2.462 2067 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 2067 D C 1.519 177.839 176.300 0.033 0.000 1.173 2067 D CA 0.002 54.022 54.000 0.032 0.000 0.831 2067 D CB -0.297 40.520 40.800 0.029 0.000 1.001 2067 D HN 0.489 nan 8.370 nan 0.000 0.499 2068 G N -0.137 108.687 108.800 0.040 0.000 2.175 2068 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 2068 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 2068 G C 0.329 175.254 174.900 0.041 0.000 0.982 2068 G CA 0.133 45.256 45.100 0.038 0.000 0.641 2068 G HN 0.397 nan 8.290 nan 0.000 0.527 2069 S N 0.611 116.339 115.700 0.047 0.000 2.585 2069 S HA 0.571 5.041 4.470 -0.000 0.000 0.273 2069 S C 1.165 175.808 174.600 0.071 0.000 1.339 2069 S CA 0.121 58.353 58.200 0.053 0.000 1.028 2069 S CB 1.376 64.608 63.200 0.053 0.000 0.906 2069 S HN 1.222 nan 8.310 nan 0.000 0.528 2070 G N 0.882 109.725 108.800 0.073 0.000 2.651 2070 G HA2 0.396 4.355 3.960 -0.000 0.000 0.260 2070 G HA3 0.396 4.355 3.960 -0.000 0.000 0.260 2070 G C -0.623 174.367 174.900 0.149 0.000 1.216 2070 G CA -0.466 44.694 45.100 0.101 0.000 0.913 2070 G HN 0.582 nan 8.290 nan 0.000 0.535 2071 T N 0.832 115.522 114.554 0.227 0.000 2.753 2071 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 2071 T C 0.587 175.424 174.700 0.228 0.000 0.981 2071 T CA -0.011 62.239 62.100 0.249 0.000 0.956 2071 T CB 1.081 70.155 68.868 0.343 0.000 0.936 2071 T HN 0.817 nan 8.240 nan 0.000 0.463 2072 A N 4.042 126.967 122.820 0.175 0.000 2.462 2072 A HA 0.647 4.966 4.320 -0.000 0.000 0.243 2072 A C -0.237 177.466 177.584 0.198 0.000 1.076 2072 A CA -0.206 51.925 52.037 0.157 0.000 0.773 2072 A CB -0.346 18.719 19.000 0.108 0.000 1.010 2072 A HN 0.805 nan 8.150 nan 0.000 0.493 2073 L N -0.886 120.458 121.223 0.202 0.000 2.671 2073 L HA 0.988 5.327 4.340 -0.000 0.000 0.259 2073 L C -0.170 176.837 176.870 0.229 0.000 1.021 2073 L CA -0.050 54.942 54.840 0.254 0.000 0.871 2073 L CB 1.159 43.399 42.059 0.302 0.000 1.472 2073 L HN 1.181 nan 8.230 nan 0.000 0.410 2074 G N -1.117 107.846 108.800 0.271 0.000 2.698 2074 G HA2 0.712 4.672 3.960 -0.000 0.000 0.293 2074 G HA3 0.712 4.672 3.960 -0.000 0.000 0.293 2074 G C -2.419 172.697 174.900 0.359 0.000 1.437 2074 G CA -0.165 45.054 45.100 0.199 0.000 0.852 2074 G HN 1.411 nan 8.290 nan 0.000 0.499 2075 W N -0.605 120.752 121.300 0.095 0.000 3.025 2075 W HA 0.801 5.461 4.660 -0.000 0.000 0.343 2075 W C -1.098 175.505 176.519 0.139 0.000 1.246 2075 W CA -1.235 56.151 57.345 0.069 0.000 1.178 2075 W CB 1.054 30.506 29.460 -0.013 0.000 1.463 2075 W HN 0.608 nan 8.180 nan 0.000 0.578 2076 T N 1.712 116.434 114.554 0.282 0.000 2.876 2076 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 2076 T C -1.427 173.356 174.700 0.139 0.000 1.014 2076 T CA -0.638 61.542 62.100 0.134 0.000 0.986 2076 T CB 1.863 70.758 68.868 0.045 0.000 1.021 2076 T HN 0.441 nan 8.240 nan 0.000 0.458 2077 V N 2.104 121.997 119.914 -0.035 0.000 2.487 2077 V HA 0.749 4.869 4.120 -0.000 0.000 0.298 2077 V C -0.009 175.740 176.094 -0.575 0.000 1.028 2077 V CA -0.972 61.105 62.300 -0.372 0.000 0.860 2077 V CB 1.573 32.900 31.823 -0.826 0.000 0.991 2077 V HN 1.110 nan 8.190 nan 0.000 0.427 2078 A N 3.956 126.547 122.820 -0.382 0.000 2.274 2078 A HA 0.560 4.879 4.320 -0.000 0.000 0.309 2078 A C -0.562 176.847 177.584 -0.292 0.000 1.226 2078 A CA -0.423 51.447 52.037 -0.278 0.000 0.853 2078 A CB 0.207 19.170 19.000 -0.063 0.000 1.146 2078 A HN 0.945 nan 8.150 nan 0.000 0.518 2079 W N 2.599 123.863 121.300 -0.060 0.000 2.136 2079 W HA 0.316 4.975 4.660 -0.003 0.000 0.436 2079 W C 0.773 177.353 176.519 0.102 0.000 0.624 2079 W CA -0.020 57.205 57.345 -0.199 0.000 2.276 2079 W CB 0.166 29.436 29.460 -0.317 0.000 1.277 2079 W HN 0.604 nan 8.180 nan 0.000 0.595 2080 K N 2.849 123.491 120.400 0.404 0.000 2.376 2080 K HA 0.263 4.582 4.320 -0.000 0.000 0.257 2080 K C -0.290 176.500 176.600 0.317 0.000 0.939 2080 K CA -0.462 56.020 56.287 0.325 0.000 0.809 2080 K CB 0.753 33.348 32.500 0.159 0.000 1.121 2080 K HN 0.166 nan 8.250 nan 0.000 0.425 2081 N N 1.867 120.667 118.700 0.167 0.000 3.479 2081 N HA 0.183 4.923 4.740 -0.000 0.000 0.336 2081 N C -0.185 175.253 175.510 -0.120 0.000 1.623 2081 N CA -0.680 52.325 53.050 -0.075 0.000 0.759 2081 N CB -0.021 38.237 38.487 -0.381 0.000 2.016 2081 N HN 0.364 nan 8.380 nan 0.000 0.637 2082 N N -1.181 117.338 118.700 -0.302 0.000 2.550 2082 N HA 0.040 4.779 4.740 -0.000 0.000 0.186 2082 N C 0.255 175.412 175.510 -0.588 0.000 1.110 2082 N CA 0.741 53.509 53.050 -0.469 0.000 0.912 2082 N CB -0.242 37.848 38.487 -0.661 0.000 0.968 2082 N HN 0.465 nan 8.380 nan 0.000 0.448 2083 Y N -0.260 120.021 120.300 -0.032 0.000 2.500 2083 Y HA 0.338 4.887 4.550 -0.001 0.000 0.284 2083 Y C 0.863 176.782 175.900 0.032 0.000 1.118 2083 Y CA 0.120 58.218 58.100 -0.002 0.000 1.241 2083 Y CB 0.613 39.067 38.460 -0.010 0.000 1.171 2083 Y HN -0.228 nan 8.280 nan 0.000 0.540 2084 R N -0.124 120.488 120.500 0.186 0.000 2.692 2084 R HA 0.315 4.654 4.340 -0.000 0.000 0.269 2084 R C -1.816 174.576 176.300 0.153 0.000 1.030 2084 R CA -0.907 55.294 56.100 0.167 0.000 0.882 2084 R CB 1.693 32.135 30.300 0.237 0.000 1.250 2084 R HN -0.120 nan 8.270 nan 0.000 0.465 2085 N N 0.316 119.036 118.700 0.033 0.000 2.549 2085 N HA 0.294 5.033 4.740 -0.000 0.000 0.281 2085 N C -0.645 174.697 175.510 -0.280 0.000 1.084 2085 N CA -0.167 52.829 53.050 -0.089 0.000 0.862 2085 N CB 2.048 40.416 38.487 -0.198 0.000 1.333 2085 N HN 0.727 nan 8.380 nan 0.000 0.523 2086 A N 2.154 124.906 122.820 -0.112 0.000 2.251 2086 A HA 0.114 4.433 4.320 -0.000 0.000 0.209 2086 A C 0.037 177.590 177.584 -0.052 0.000 1.187 2086 A CA 0.252 52.226 52.037 -0.104 0.000 0.823 2086 A CB -0.515 18.444 19.000 -0.067 0.000 0.846 2086 A HN 0.806 nan 8.150 nan 0.000 0.486 2087 H N -0.273 118.853 119.070 0.093 0.000 2.748 2087 H HA -0.118 4.443 4.556 0.008 0.000 0.322 2087 H C -0.380 174.984 175.328 0.060 0.000 1.208 2087 H CA 0.841 56.928 56.048 0.066 0.000 1.151 2087 H CB -2.074 27.709 29.762 0.036 0.000 1.505 2087 H HN 0.409 nan 8.280 nan 0.000 0.429 2088 S N -1.025 114.790 115.700 0.191 0.000 2.607 2088 S HA 0.904 5.374 4.470 -0.000 0.000 0.273 2088 S C -0.607 174.150 174.600 0.261 0.000 1.148 2088 S CA -0.184 58.132 58.200 0.192 0.000 0.833 2088 S CB 3.022 66.312 63.200 0.149 0.000 1.130 2088 S HN 0.714 nan 8.310 nan 0.000 0.470 2089 A N 1.176 124.117 122.820 0.202 0.000 2.547 2089 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 2089 A C -0.923 176.676 177.584 0.026 0.000 1.056 2089 A CA -0.620 51.453 52.037 0.061 0.000 0.688 2089 A CB 1.523 20.505 19.000 -0.029 0.000 1.282 2089 A HN 0.539 nan 8.150 nan 0.000 0.400 2090 T N 2.053 116.550 114.554 -0.095 0.000 2.829 2090 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 2090 T C 0.053 174.497 174.700 -0.426 0.000 0.999 2090 T CA -0.072 61.822 62.100 -0.342 0.000 0.983 2090 T CB 1.444 69.880 68.868 -0.720 0.000 0.968 2090 T HN 1.059 nan 8.240 nan 0.000 0.446 2091 T N 0.068 114.375 114.554 -0.412 0.000 2.829 2091 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 2091 T C -1.002 173.429 174.700 -0.448 0.000 0.999 2091 T CA -0.891 61.026 62.100 -0.304 0.000 0.983 2091 T CB 1.194 69.970 68.868 -0.153 0.000 0.968 2091 T HN 0.565 nan 8.240 nan 0.000 0.446 2092 W N 1.624 122.528 121.300 -0.660 0.000 2.529 2092 W HA 0.578 5.239 4.660 0.001 0.000 0.321 2092 W C 0.011 176.194 176.519 -0.560 0.000 1.047 2092 W CA -0.884 56.033 57.345 -0.713 0.000 1.216 2092 W CB 2.224 30.771 29.460 -1.522 0.000 1.357 2092 W HN 0.701 nan 8.180 nan 0.000 0.489 2093 S N 1.865 117.523 115.700 -0.070 0.000 2.502 2093 S HA 0.879 5.349 4.470 -0.000 0.000 0.304 2093 S C -0.113 174.517 174.600 0.049 0.000 1.097 2093 S CA -0.038 58.153 58.200 -0.014 0.000 1.045 2093 S CB 1.384 64.577 63.200 -0.012 0.000 1.019 2093 S HN 0.755 nan 8.310 nan 0.000 0.481 2094 G N 2.671 111.526 108.800 0.091 0.000 2.500 2094 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 2094 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 2094 G C -2.118 172.871 174.900 0.148 0.000 1.242 2094 G CA -0.658 44.519 45.100 0.128 0.000 0.859 2094 G HN 0.871 nan 8.290 nan 0.000 0.481 2095 Q N -1.228 118.668 119.800 0.161 0.000 2.379 2095 Q HA 0.613 4.953 4.340 -0.000 0.000 0.278 2095 Q C -1.918 174.195 176.000 0.189 0.000 1.068 2095 Q CA -1.048 54.858 55.803 0.172 0.000 0.816 2095 Q CB 2.655 31.473 28.738 0.132 0.000 1.387 2095 Q HN 0.732 nan 8.270 nan 0.000 0.413 2096 Y N 1.758 122.102 120.300 0.073 0.000 2.304 2096 Y HA 0.520 5.069 4.550 -0.001 0.000 0.328 2096 Y C -1.309 174.647 175.900 0.093 0.000 1.123 2096 Y CA -0.467 57.663 58.100 0.051 0.000 1.218 2096 Y CB 1.336 39.808 38.460 0.020 0.000 1.207 2096 Y HN 0.492 nan 8.280 nan 0.000 0.495 2097 V N 7.488 127.093 119.914 -0.515 0.000 2.349 2097 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 2097 V C 0.618 176.331 176.094 -0.634 0.000 1.014 2097 V CA -0.456 61.609 62.300 -0.392 0.000 0.826 2097 V CB 0.709 32.454 31.823 -0.129 0.000 1.009 2097 V HN 1.077 nan 8.190 nan 0.000 0.431 2098 G N 2.579 111.032 108.800 -0.580 0.000 2.621 2098 G HA2 0.729 4.689 3.960 -0.000 0.000 0.271 2098 G HA3 0.729 4.689 3.960 -0.000 0.000 0.271 2098 G C 0.264 175.111 174.900 -0.089 0.000 1.236 2098 G CA 0.304 45.215 45.100 -0.314 0.000 0.958 2098 G HN 1.479 nan 8.290 nan 0.000 0.512 2099 G N -2.458 106.343 108.800 0.002 0.000 2.347 2099 G HA2 0.464 4.423 3.960 -0.000 0.000 0.341 2099 G HA3 0.464 4.423 3.960 -0.000 0.000 0.341 2099 G C 0.759 175.675 174.900 0.026 0.000 1.287 2099 G CA 0.404 45.512 45.100 0.013 0.000 0.984 2099 G HN 1.559 nan 8.290 nan 0.000 0.526 2100 A N -0.650 122.183 122.820 0.023 0.000 1.972 2100 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 2100 A C 1.190 178.789 177.584 0.024 0.000 1.169 2100 A CA 2.373 54.423 52.037 0.022 0.000 0.635 2100 A CB -0.178 18.833 19.000 0.018 0.000 0.810 2100 A HN 0.920 nan 8.150 nan 0.000 0.446 2101 E N 0.145 120.364 120.200 0.032 0.000 2.489 2101 E HA 0.532 4.882 4.350 -0.000 0.000 0.232 2101 E C -0.338 176.307 176.600 0.075 0.000 0.990 2101 E CA -0.541 55.888 56.400 0.048 0.000 0.768 2101 E CB 0.592 30.324 29.700 0.054 0.000 1.270 2101 E HN 0.420 nan 8.360 nan 0.000 0.423 2102 A N 4.053 126.928 122.820 0.091 0.000 2.483 2102 A HA 0.319 4.639 4.320 -0.000 0.000 0.238 2102 A C 0.106 177.893 177.584 0.338 0.000 1.070 2102 A CA 0.082 52.209 52.037 0.150 0.000 0.770 2102 A CB 0.479 19.648 19.000 0.282 0.000 1.008 2102 A HN 0.743 nan 8.150 nan 0.000 0.497 2103 R N 0.753 121.414 120.500 0.269 0.000 2.698 2103 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 2103 R C -1.823 174.575 176.300 0.165 0.000 1.001 2103 R CA -0.648 55.658 56.100 0.344 0.000 0.896 2103 R CB 1.347 31.766 30.300 0.197 0.000 1.218 2103 R HN 0.675 nan 8.270 nan 0.000 0.462 2104 I N 3.447 124.108 120.570 0.150 0.000 2.382 2104 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 2104 I C -0.763 175.536 176.117 0.305 0.000 1.002 2104 I CA -0.937 60.422 61.300 0.100 0.000 1.135 2104 I CB 1.747 39.642 38.000 -0.176 0.000 1.288 2104 I HN 0.404 nan 8.210 nan 0.000 0.448 2105 N N 5.010 123.854 118.700 0.240 0.000 2.425 2105 N HA 0.459 5.199 4.740 -0.000 0.000 0.268 2105 N C -0.381 175.283 175.510 0.257 0.000 0.991 2105 N CA -0.251 52.946 53.050 0.245 0.000 0.931 2105 N CB 2.137 40.718 38.487 0.156 0.000 1.130 2105 N HN 0.650 nan 8.380 nan 0.000 0.493 2106 T N -1.010 113.739 114.554 0.325 0.000 2.901 2106 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 2106 T C -0.552 174.297 174.700 0.247 0.000 1.084 2106 T CA -0.839 61.445 62.100 0.306 0.000 1.008 2106 T CB 2.080 71.238 68.868 0.482 0.000 1.170 2106 T HN 0.290 nan 8.240 nan 0.000 0.509 2107 Q N 0.793 120.673 119.800 0.133 0.000 2.387 2107 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 2107 Q C -1.117 174.866 176.000 -0.028 0.000 1.089 2107 Q CA -1.018 54.776 55.803 -0.015 0.000 0.824 2107 Q CB 2.471 31.165 28.738 -0.073 0.000 1.367 2107 Q HN 0.843 nan 8.270 nan 0.000 0.443 2108 W N 1.409 122.591 121.300 -0.196 0.000 3.031 2108 W HA 0.717 5.376 4.660 -0.002 0.000 0.337 2108 W C -2.112 174.203 176.519 -0.340 0.000 1.187 2108 W CA -1.038 56.041 57.345 -0.443 0.000 1.166 2108 W CB 0.741 29.643 29.460 -0.929 0.000 1.437 2108 W HN 0.427 nan 8.180 nan 0.000 0.551 2109 L N 3.743 124.988 121.223 0.035 0.000 2.372 2109 L HA 0.368 4.708 4.340 -0.000 0.000 0.274 2109 L C -0.878 176.014 176.870 0.036 0.000 0.988 2109 L CA -0.944 53.916 54.840 0.033 0.000 0.833 2109 L CB 1.767 43.795 42.059 -0.052 0.000 1.236 2109 L HN 0.270 nan 8.230 nan 0.000 0.410 2110 L N 3.483 124.783 121.223 0.130 0.000 2.295 2110 L HA 0.521 4.860 4.340 -0.000 0.000 0.281 2110 L C -0.314 176.558 176.870 0.003 0.000 1.018 2110 L CA 0.253 55.096 54.840 0.005 0.000 0.841 2110 L CB 1.356 43.383 42.059 -0.053 0.000 1.218 2110 L HN 0.443 nan 8.230 nan 0.000 0.424 2111 T N 3.273 117.822 114.554 -0.008 0.000 2.767 2111 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 2111 T C 0.108 174.809 174.700 0.003 0.000 0.973 2111 T CA -0.282 61.811 62.100 -0.011 0.000 0.996 2111 T CB 0.846 69.706 68.868 -0.013 0.000 0.927 2111 T HN 0.647 nan 8.240 nan 0.000 0.456 2112 S N 1.900 117.590 115.700 -0.016 0.000 2.541 2112 S HA 0.584 5.053 4.470 -0.000 0.000 0.283 2112 S C 0.908 175.506 174.600 -0.003 0.000 1.196 2112 S CA -0.888 57.311 58.200 -0.001 0.000 1.062 2112 S CB 1.204 64.386 63.200 -0.031 0.000 1.009 2112 S HN 0.895 nan 8.310 nan 0.000 0.502 2113 G N 2.094 110.910 108.800 0.026 0.000 2.340 2113 G HA2 0.431 4.391 3.960 -0.000 0.000 0.245 2113 G HA3 0.431 4.391 3.960 -0.000 0.000 0.245 2113 G C 0.117 175.003 174.900 -0.024 0.000 1.294 2113 G CA -0.155 44.946 45.100 0.001 0.000 0.896 2113 G HN 0.722 nan 8.290 nan 0.000 0.522 2114 T N -1.273 113.259 114.554 -0.036 0.000 2.865 2114 T HA 0.700 5.050 4.350 -0.000 0.000 0.294 2114 T C 0.436 175.116 174.700 -0.034 0.000 1.119 2114 T CA -0.193 61.879 62.100 -0.048 0.000 1.007 2114 T CB 1.317 70.138 68.868 -0.078 0.000 1.225 2114 T HN 0.867 nan 8.240 nan 0.000 0.515 2115 T N -0.722 113.816 114.554 -0.028 0.000 2.856 2115 T HA 0.235 4.585 4.350 -0.000 0.000 0.306 2115 T C 1.154 175.855 174.700 0.002 0.000 1.062 2115 T CA -0.159 61.935 62.100 -0.010 0.000 1.083 2115 T CB 0.199 69.068 68.868 0.002 0.000 0.984 2115 T HN 0.737 nan 8.240 nan 0.000 0.542 2116 E N 1.236 121.444 120.200 0.013 0.000 2.114 2116 E HA -0.207 4.142 4.350 -0.000 0.000 0.199 2116 E C 2.447 179.083 176.600 0.060 0.000 1.008 2116 E CA 1.431 57.849 56.400 0.029 0.000 0.810 2116 E CB -0.508 29.207 29.700 0.026 0.000 0.739 2116 E HN 0.834 nan 8.360 nan 0.000 0.456 2117 A N 1.142 124.002 122.820 0.066 0.000 2.019 2117 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 2117 A C 1.641 179.342 177.584 0.195 0.000 1.164 2117 A CA 1.255 53.361 52.037 0.114 0.000 0.644 2117 A CB -0.083 18.971 19.000 0.090 0.000 0.805 2117 A HN 0.119 nan 8.150 nan 0.000 0.449 2118 N N -0.752 118.004 118.700 0.093 0.000 2.203 2118 N HA 0.254 4.994 4.740 -0.000 0.000 0.207 2118 N C 1.355 176.753 175.510 -0.187 0.000 1.130 2118 N CA 0.739 53.765 53.050 -0.039 0.000 0.861 2118 N CB 0.247 38.675 38.487 -0.098 0.000 1.005 2118 N HN 0.409 nan 8.380 nan 0.000 0.507 2119 A N 1.194 124.003 122.820 -0.019 0.000 2.019 2119 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 2119 A C 1.913 179.477 177.584 -0.034 0.000 1.164 2119 A CA 0.808 52.826 52.037 -0.031 0.000 0.644 2119 A CB -0.919 18.099 19.000 0.029 0.000 0.805 2119 A HN 0.629 nan 8.150 nan 0.000 0.449 2120 W N 1.330 122.626 121.300 -0.007 0.000 2.364 2120 W HA -0.142 4.515 4.660 -0.005 0.000 0.281 2120 W C 0.812 177.326 176.519 -0.009 0.000 1.219 2120 W CA 1.277 58.617 57.345 -0.009 0.000 1.220 2120 W CB -0.509 28.946 29.460 -0.009 0.000 1.127 2120 W HN 0.511 nan 8.180 nan 0.000 0.556 2121 K N 1.315 121.124 120.400 -0.985 0.000 2.593 2121 K HA 0.257 4.577 4.320 -0.000 0.000 0.208 2121 K C 1.290 177.618 176.600 -0.453 0.000 1.051 2121 K CA 0.585 56.319 56.287 -0.922 0.000 1.111 2121 K CB -0.026 31.547 32.500 -1.546 0.000 0.849 2121 K HN -0.020 nan 8.250 nan 0.000 0.479 2122 S N -0.313 115.221 115.700 -0.277 0.000 2.470 2122 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 2122 S C 0.469 175.006 174.600 -0.104 0.000 1.006 2122 S CA 0.066 58.168 58.200 -0.162 0.000 0.934 2122 S CB -0.101 63.037 63.200 -0.103 0.000 0.778 2122 S HN 0.204 nan 8.310 nan 0.000 0.517 2123 T N 2.585 117.086 114.554 -0.088 0.000 2.847 2123 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 2123 T C -0.619 174.061 174.700 -0.033 0.000 0.998 2123 T CA -0.580 61.493 62.100 -0.044 0.000 0.967 2123 T CB 1.382 70.230 68.868 -0.033 0.000 0.954 2123 T HN 0.186 nan 8.240 nan 0.000 0.441 2124 L N 2.843 124.073 121.223 0.012 0.000 2.375 2124 L HA 0.746 5.085 4.340 -0.000 0.000 0.271 2124 L C 0.015 176.883 176.870 -0.003 0.000 1.107 2124 L CA -0.847 54.019 54.840 0.044 0.000 0.806 2124 L CB 1.288 43.449 42.059 0.170 0.000 1.146 2124 L HN 0.330 nan 8.230 nan 0.000 0.447 2125 V N 1.645 121.416 119.914 -0.239 0.000 2.735 2125 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 2125 V C -0.136 175.322 176.094 -1.060 0.000 1.061 2125 V CA 0.173 62.136 62.300 -0.561 0.000 0.913 2125 V CB 1.723 33.354 31.823 -0.321 0.000 1.005 2125 V HN 0.867 nan 8.190 nan 0.000 0.428 2126 G N 4.022 111.705 108.800 -1.862 0.000 2.634 2126 G HA2 0.671 4.630 3.960 -0.000 0.000 0.309 2126 G HA3 0.671 4.630 3.960 -0.000 0.000 0.309 2126 G C -1.621 172.512 174.900 -1.278 0.000 1.299 2126 G CA -0.239 43.898 45.100 -1.604 0.000 0.798 2126 G HN 1.486 nan 8.290 nan 0.000 0.490 2127 H N -1.299 117.418 119.070 -0.589 0.000 2.856 2127 H HA 0.748 5.303 4.556 -0.001 0.000 0.355 2127 H C -1.998 173.453 175.328 0.205 0.000 1.079 2127 H CA -0.963 54.990 56.048 -0.158 0.000 1.240 2127 H CB 2.407 32.106 29.762 -0.105 0.000 1.701 2127 H HN 0.262 nan 8.280 nan 0.000 0.527 2128 D N 1.751 122.402 120.400 0.419 0.000 2.498 2128 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 2128 D C -0.669 175.748 176.300 0.194 0.000 1.070 2128 D CA -0.441 53.731 54.000 0.287 0.000 0.842 2128 D CB 2.442 43.464 40.800 0.369 0.000 1.361 2128 D HN 0.604 nan 8.370 nan 0.000 0.484 2129 T N 1.592 116.170 114.554 0.040 0.000 2.807 2129 T HA 0.619 4.968 4.350 -0.000 0.000 0.279 2129 T C -1.114 173.596 174.700 0.017 0.000 0.993 2129 T CA -0.481 61.702 62.100 0.138 0.000 0.970 2129 T CB 0.098 69.066 68.868 0.167 0.000 0.950 2129 T HN 0.102 nan 8.240 nan 0.000 0.441 2130 F N 2.916 123.038 119.950 0.287 0.000 2.480 2130 F HA 0.645 5.171 4.527 -0.001 0.000 0.329 2130 F C 1.074 177.200 175.800 0.543 0.000 1.091 2130 F CA -0.575 57.661 58.000 0.392 0.000 0.972 2130 F CB 2.361 41.565 39.000 0.339 0.000 1.150 2130 F HN 0.642 nan 8.300 nan 0.000 0.467 2131 T N -1.814 113.194 114.554 0.757 0.000 2.865 2131 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 2131 T C 0.048 174.999 174.700 0.417 0.000 1.119 2131 T CA -1.047 61.425 62.100 0.620 0.000 1.007 2131 T CB 1.965 71.029 68.868 0.327 0.000 1.225 2131 T HN 0.593 nan 8.240 nan 0.000 0.515 2132 K N 0.401 120.788 120.400 -0.022 0.000 2.458 2132 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 2132 K C 0.000 176.651 176.600 0.084 0.000 1.024 2132 K CA -0.101 56.080 56.287 -0.178 0.000 1.108 2132 K CB 0.166 32.357 32.500 -0.513 0.000 0.846 2132 K HN 0.376 nan 8.250 nan 0.000 0.518 2133 V N 2.753 122.743 119.914 0.127 0.000 2.439 2133 V HA 0.027 4.147 4.120 -0.000 0.000 0.271 2133 V C 0.396 176.431 176.094 -0.100 0.000 1.040 2133 V CA -0.358 61.963 62.300 0.036 0.000 1.002 2133 V CB 0.552 32.390 31.823 0.026 0.000 1.000 2133 V HN 0.149 nan 8.190 nan 0.000 0.477 2134 K N 6.750 126.978 120.400 -0.286 0.000 2.368 2134 K HA 0.281 4.601 4.320 -0.000 0.000 0.282 2134 K C -1.822 174.496 176.600 -0.470 0.000 1.035 2134 K CA -1.165 54.667 56.287 -0.760 0.000 0.973 2134 K CB 0.633 32.864 32.500 -0.448 0.000 0.957 2134 K HN 0.493 nan 8.250 nan 0.000 0.474 2135 P HA 0.000 nan 4.420 nan 0.000 0.216 2135 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 2135 P CB 0.000 31.602 31.700 -0.163 0.000 0.726