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 2wdk_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 R N 3.346 123.867 120.500 0.034 0.000 2.808 3 R HA 0.244 4.584 4.340 0.000 0.000 0.248 3 R C 0.362 176.688 176.300 0.043 0.000 1.539 3 R CA -0.132 55.991 56.100 0.039 0.000 1.071 3 R CB -0.832 29.487 30.300 0.032 0.000 1.172 3 R HN 0.652 nan 8.270 nan 0.000 0.579 4 I N 1.490 122.091 120.570 0.052 0.000 2.045 4 I HA -0.276 3.894 4.170 0.000 0.000 0.233 4 I C 1.756 177.911 176.117 0.063 0.000 1.048 4 I CA 1.488 62.823 61.300 0.059 0.000 1.313 4 I CB -0.605 37.438 38.000 0.071 0.000 1.043 4 I HN 0.729 nan 8.210 nan 0.000 0.393 5 A N 0.695 123.561 122.820 0.077 0.000 2.275 5 A HA 0.224 4.544 4.320 0.000 0.000 0.276 5 A C 1.750 179.369 177.584 0.058 0.000 1.232 5 A CA 0.473 52.558 52.037 0.080 0.000 0.814 5 A CB -1.015 18.044 19.000 0.098 0.000 1.145 5 A HN 0.508 nan 8.150 nan 0.000 0.508 6 G N -1.759 107.071 108.800 0.051 0.000 2.649 6 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 6 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 6 G C 0.593 175.508 174.900 0.025 0.000 1.189 6 G CA 1.924 47.042 45.100 0.030 0.000 0.777 6 G HN 1.269 nan 8.290 nan 0.000 0.602 7 V N 0.239 120.169 119.914 0.027 0.000 3.098 7 V HA 0.295 4.415 4.120 0.000 0.000 0.416 7 V C -0.742 175.372 176.094 0.034 0.000 1.449 7 V CA -0.378 61.935 62.300 0.023 0.000 1.486 7 V CB 0.684 32.513 31.823 0.010 0.000 1.277 7 V HN 0.329 nan 8.190 nan 0.000 0.623 8 E N 1.367 121.596 120.200 0.049 0.000 2.165 8 E HA 0.638 4.988 4.350 0.000 0.000 0.266 8 E C -1.285 175.356 176.600 0.068 0.000 0.889 8 E CA -0.736 55.703 56.400 0.065 0.000 0.756 8 E CB 2.584 32.337 29.700 0.087 0.000 1.131 8 E HN 0.263 nan 8.360 nan 0.000 0.411 9 I N 5.119 125.729 120.570 0.068 0.000 2.464 9 I HA 0.205 4.375 4.170 0.000 0.000 0.277 9 I C -1.855 174.313 176.117 0.086 0.000 1.040 9 I CA -1.948 59.392 61.300 0.065 0.000 1.153 9 I CB 0.495 38.524 38.000 0.049 0.000 1.274 9 I HN 0.348 nan 8.210 nan 0.000 0.469 10 P HA 0.387 nan 4.420 nan 0.000 0.274 10 P C -0.326 177.023 177.300 0.081 0.000 1.264 10 P CA -0.375 62.794 63.100 0.114 0.000 0.795 10 P CB 1.251 32.991 31.700 0.065 0.000 1.064 11 R N -2.027 118.516 120.500 0.073 0.000 2.756 11 R HA 0.160 4.500 4.340 0.000 0.000 0.273 11 R C 0.259 176.578 176.300 0.031 0.000 1.030 11 R CA -0.871 55.260 56.100 0.051 0.000 0.887 11 R CB 0.125 30.464 30.300 0.065 0.000 1.274 11 R HN 0.375 nan 8.270 nan 0.000 0.461 12 N N 1.094 119.809 118.700 0.026 0.000 2.457 12 N HA -0.234 4.506 4.740 0.000 0.000 0.247 12 N C -1.002 174.511 175.510 0.005 0.000 1.095 12 N CA 1.569 54.630 53.050 0.018 0.000 0.806 12 N CB -0.208 38.295 38.487 0.026 0.000 1.071 12 N HN 0.282 nan 8.380 nan 0.000 0.577 13 K N -0.784 119.608 120.400 -0.014 0.000 2.283 13 K HA 0.344 4.664 4.320 0.000 0.000 0.257 13 K C -0.331 176.243 176.600 -0.043 0.000 1.066 13 K CA -0.901 55.366 56.287 -0.034 0.000 0.891 13 K CB 1.296 33.755 32.500 -0.068 0.000 1.438 13 K HN 0.093 nan 8.250 nan 0.000 0.464 14 R N 0.756 121.226 120.500 -0.051 0.000 2.401 14 R HA 0.052 4.392 4.340 0.000 0.000 0.299 14 R C 1.129 177.395 176.300 -0.056 0.000 1.064 14 R CA -0.215 55.859 56.100 -0.044 0.000 1.000 14 R CB 0.015 30.293 30.300 -0.037 0.000 0.973 14 R HN 0.525 nan 8.270 nan 0.000 0.438 15 V N -0.101 119.791 119.914 -0.036 0.000 2.511 15 V HA -0.371 3.749 4.120 0.000 0.000 0.257 15 V C 1.614 177.690 176.094 -0.029 0.000 1.088 15 V CA 2.215 64.498 62.300 -0.029 0.000 1.098 15 V CB -0.869 30.947 31.823 -0.011 0.000 0.674 15 V HN 0.964 nan 8.190 nan 0.000 0.470 16 D N 1.042 121.423 120.400 -0.032 0.000 2.117 16 D HA -0.129 4.511 4.640 0.000 0.000 0.198 16 D C 1.883 178.154 176.300 -0.047 0.000 0.982 16 D CA 1.844 55.831 54.000 -0.022 0.000 0.828 16 D CB -0.860 39.930 40.800 -0.016 0.000 0.967 16 D HN 0.462 nan 8.370 nan 0.000 0.464 17 V N 0.656 120.511 119.914 -0.098 0.000 3.306 17 V HA 0.107 4.227 4.120 0.000 0.000 0.264 17 V C 2.611 178.532 176.094 -0.289 0.000 1.149 17 V CA 0.840 63.035 62.300 -0.175 0.000 1.143 17 V CB -0.517 31.178 31.823 -0.213 0.000 0.767 17 V HN 0.347 nan 8.190 nan 0.000 0.476 18 A N 0.928 123.624 122.820 -0.206 0.000 1.877 18 A HA -0.138 4.182 4.320 0.000 0.000 0.216 18 A C 2.024 179.568 177.584 -0.067 0.000 1.186 18 A CA 1.574 53.504 52.037 -0.179 0.000 0.620 18 A CB -0.470 18.488 19.000 -0.069 0.000 0.822 18 A HN 0.395 nan 8.150 nan 0.000 0.443 19 L N 0.176 121.394 121.223 -0.008 0.000 2.265 19 L HA -0.124 4.216 4.340 0.000 0.000 0.215 19 L C 2.494 179.400 176.870 0.060 0.000 1.117 19 L CA 2.083 56.958 54.840 0.058 0.000 0.782 19 L CB -2.467 39.647 42.059 0.092 0.000 0.914 19 L HN 0.342 nan 8.230 nan 0.000 0.441 20 T N -0.974 113.586 114.554 0.010 0.000 2.684 20 T HA -0.225 4.125 4.350 0.000 0.000 0.267 20 T C 1.485 176.311 174.700 0.211 0.000 1.036 20 T CA 1.098 63.230 62.100 0.054 0.000 1.148 20 T CB -0.395 68.472 68.868 -0.002 0.000 0.863 20 T HN 0.344 nan 8.240 nan 0.000 0.436 21 Y N 1.058 121.370 120.300 0.020 0.000 2.542 21 Y HA 0.234 4.784 4.550 0.000 0.000 0.349 21 Y C 0.416 176.342 175.900 0.044 0.000 1.215 21 Y CA -0.531 57.586 58.100 0.028 0.000 1.253 21 Y CB -0.652 37.825 38.460 0.028 0.000 1.120 21 Y HN 0.193 nan 8.280 nan 0.000 0.487 22 I N -0.796 119.890 120.570 0.194 0.000 2.608 22 I HA 0.105 4.275 4.170 0.000 0.000 0.295 22 I C -0.770 175.424 176.117 0.128 0.000 1.049 22 I CA -1.271 60.121 61.300 0.153 0.000 1.063 22 I CB 1.873 39.953 38.000 0.134 0.000 1.248 22 I HN -0.108 nan 8.210 nan 0.000 0.424 23 Y N 4.343 124.661 120.300 0.029 0.000 2.531 23 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 23 Y C 1.006 176.894 175.900 -0.020 0.000 1.024 23 Y CA 0.988 59.089 58.100 0.001 0.000 1.306 23 Y CB 0.454 38.913 38.460 -0.002 0.000 1.149 23 Y HN 0.791 nan 8.280 nan 0.000 0.527 24 G N 4.783 113.437 108.800 -0.244 0.000 2.175 24 G HA2 -0.195 3.765 3.960 0.000 0.000 0.182 24 G HA3 -0.195 3.765 3.960 0.000 0.000 0.182 24 G C -0.810 173.935 174.900 -0.259 0.000 1.003 24 G CA -0.123 44.847 45.100 -0.216 0.000 0.666 24 G HN 0.508 nan 8.290 nan 0.000 0.506 25 I N 1.422 121.888 120.570 -0.174 0.000 2.468 25 I HA 0.689 4.859 4.170 0.000 0.000 0.285 25 I C 0.744 176.800 176.117 -0.102 0.000 1.039 25 I CA -0.159 61.060 61.300 -0.135 0.000 1.074 25 I CB 1.628 39.626 38.000 -0.003 0.000 1.228 25 I HN 0.237 nan 8.210 nan 0.000 0.436 26 G N 3.291 112.018 108.800 -0.121 0.000 2.887 26 G HA2 0.401 4.361 3.960 0.000 0.000 0.277 26 G HA3 0.401 4.361 3.960 0.000 0.000 0.277 26 G C 0.541 175.416 174.900 -0.041 0.000 1.346 26 G CA -0.413 44.639 45.100 -0.079 0.000 1.058 26 G HN 0.441 nan 8.290 nan 0.000 0.535 27 K N -0.524 119.859 120.400 -0.029 0.000 2.113 27 K HA -0.075 4.245 4.320 0.000 0.000 0.208 27 K C 2.528 179.127 176.600 -0.001 0.000 1.047 27 K CA 2.134 58.414 56.287 -0.012 0.000 0.928 27 K CB -0.631 31.862 32.500 -0.011 0.000 0.716 27 K HN 0.463 nan 8.250 nan 0.000 0.446 28 A N 0.905 123.717 122.820 -0.014 0.000 1.830 28 A HA -0.176 4.144 4.320 0.000 0.000 0.214 28 A C 1.912 179.524 177.584 0.047 0.000 1.218 28 A CA 1.887 53.926 52.037 0.004 0.000 0.628 28 A CB -0.786 18.198 19.000 -0.027 0.000 0.860 28 A HN 0.366 nan 8.150 nan 0.000 0.454 29 R N -0.189 120.313 120.500 0.004 0.000 2.332 29 R HA -0.160 4.180 4.340 0.000 0.000 0.239 29 R C 2.033 178.480 176.300 0.246 0.000 1.160 29 R CA 0.791 56.969 56.100 0.130 0.000 1.020 29 R CB -0.555 29.584 30.300 -0.268 0.000 0.859 29 R HN 0.576 nan 8.270 nan 0.000 0.478 30 A N 1.620 124.513 122.820 0.121 0.000 1.843 30 A HA -0.084 4.236 4.320 0.000 0.000 0.213 30 A C 1.591 179.234 177.584 0.099 0.000 1.239 30 A CA 0.756 52.856 52.037 0.106 0.000 0.606 30 A CB -0.114 18.911 19.000 0.042 0.000 0.903 30 A HN 0.142 nan 8.150 nan 0.000 0.455 31 K N 0.001 120.440 120.400 0.066 0.000 2.616 31 K HA -0.018 4.302 4.320 0.000 0.000 0.192 31 K C 1.430 178.071 176.600 0.069 0.000 1.031 31 K CA 0.674 56.991 56.287 0.049 0.000 1.004 31 K CB 0.204 32.721 32.500 0.029 0.000 0.810 31 K HN 0.537 nan 8.250 nan 0.000 0.497 32 E N 0.719 120.994 120.200 0.125 0.000 2.192 32 E HA 0.057 4.407 4.350 0.000 0.000 0.196 32 E C 1.571 178.271 176.600 0.166 0.000 0.922 32 E CA 0.450 56.949 56.400 0.165 0.000 0.924 32 E CB 0.094 29.950 29.700 0.261 0.000 0.911 32 E HN 0.155 nan 8.360 nan 0.000 0.478 33 A N 1.352 124.341 122.820 0.283 0.000 2.248 33 A HA 0.021 4.341 4.320 0.000 0.000 0.210 33 A C 2.105 179.670 177.584 -0.032 0.000 1.174 33 A CA 0.461 52.641 52.037 0.239 0.000 0.750 33 A CB -0.418 18.892 19.000 0.515 0.000 0.780 33 A HN 0.269 nan 8.150 nan 0.000 0.478 34 L N -0.822 120.402 121.223 0.001 0.000 2.375 34 L HA -0.067 4.273 4.340 0.000 0.000 0.215 34 L C 2.536 179.354 176.870 -0.086 0.000 1.108 34 L CA 1.222 56.039 54.840 -0.038 0.000 0.830 34 L CB -0.210 41.848 42.059 -0.001 0.000 0.959 34 L HN 0.722 nan 8.230 nan 0.000 0.457 35 E N -0.327 119.818 120.200 -0.092 0.000 2.170 35 E HA -0.127 4.223 4.350 0.000 0.000 0.191 35 E C 1.594 178.087 176.600 -0.177 0.000 0.981 35 E CA 0.390 56.731 56.400 -0.099 0.000 0.830 35 E CB 0.063 29.728 29.700 -0.057 0.000 0.775 35 E HN 0.095 nan 8.360 nan 0.000 0.470 36 K N 0.757 120.965 120.400 -0.320 0.000 2.486 36 K HA 0.021 4.341 4.320 0.000 0.000 0.194 36 K C 1.753 178.041 176.600 -0.520 0.000 1.033 36 K CA 1.396 57.374 56.287 -0.515 0.000 1.004 36 K CB 0.385 32.274 32.500 -1.018 0.000 0.798 36 K HN 0.475 nan 8.250 nan 0.000 0.495 37 T N -4.047 110.284 114.554 -0.372 0.000 2.978 37 T HA 0.207 4.557 4.350 0.000 0.000 0.248 37 T C 1.045 175.665 174.700 -0.134 0.000 1.018 37 T CA 0.404 62.364 62.100 -0.234 0.000 1.026 37 T CB 0.386 69.153 68.868 -0.167 0.000 1.032 37 T HN 0.165 nan 8.240 nan 0.000 0.485 38 G N 1.759 110.488 108.800 -0.119 0.000 2.470 38 G HA2 -0.100 3.860 3.960 0.000 0.000 0.286 38 G HA3 -0.100 3.860 3.960 0.000 0.000 0.286 38 G C -0.355 174.513 174.900 -0.053 0.000 1.115 38 G CA -0.164 44.890 45.100 -0.076 0.000 1.122 38 G HN 0.708 nan 8.290 nan 0.000 0.522 39 I N 0.101 120.643 120.570 -0.047 0.000 2.500 39 I HA 0.171 4.341 4.170 0.000 0.000 0.286 39 I C 0.190 176.292 176.117 -0.024 0.000 1.063 39 I CA -1.217 60.065 61.300 -0.031 0.000 1.062 39 I CB 1.799 39.784 38.000 -0.025 0.000 1.223 39 I HN 0.214 nan 8.210 nan 0.000 0.435 40 N N 8.723 127.410 118.700 -0.020 0.000 2.347 40 N HA -0.005 4.735 4.740 0.000 0.000 0.278 40 N C -1.802 173.700 175.510 -0.015 0.000 1.367 40 N CA -0.702 52.338 53.050 -0.017 0.000 0.898 40 N CB 0.765 39.244 38.487 -0.014 0.000 1.203 40 N HN 0.279 nan 8.380 nan 0.000 0.491 41 P HA -0.171 nan 4.420 nan 0.000 0.216 41 P C 0.733 178.024 177.300 -0.015 0.000 1.153 41 P CA 1.724 64.817 63.100 -0.012 0.000 0.858 41 P CB -0.029 31.666 31.700 -0.009 0.000 0.789 42 A N -0.761 122.051 122.820 -0.013 0.000 2.245 42 A HA -0.140 4.180 4.320 0.000 0.000 0.217 42 A C 1.425 179.001 177.584 -0.014 0.000 1.171 42 A CA 1.708 53.737 52.037 -0.014 0.000 0.688 42 A CB -1.861 17.133 19.000 -0.011 0.000 0.781 42 A HN 0.375 nan 8.150 nan 0.000 0.479 43 T N -2.394 112.152 114.554 -0.013 0.000 2.887 43 T HA 0.398 4.748 4.350 0.000 0.000 0.371 43 T C 0.378 175.070 174.700 -0.013 0.000 1.126 43 T CA -0.312 61.781 62.100 -0.012 0.000 1.043 43 T CB 0.329 69.191 68.868 -0.010 0.000 1.362 43 T HN 0.243 nan 8.240 nan 0.000 0.525 44 R N -0.574 119.920 120.500 -0.011 0.000 2.750 44 R HA 0.520 4.860 4.340 0.000 0.000 0.281 44 R C 1.143 177.439 176.300 -0.008 0.000 0.972 44 R CA -0.782 55.312 56.100 -0.011 0.000 0.912 44 R CB 1.710 32.006 30.300 -0.006 0.000 1.187 44 R HN 0.497 nan 8.270 nan 0.000 0.464 45 V N 2.422 122.331 119.914 -0.008 0.000 2.548 45 V HA -0.211 3.909 4.120 0.000 0.000 0.249 45 V C 1.798 177.895 176.094 0.004 0.000 1.055 45 V CA 1.821 64.120 62.300 -0.002 0.000 1.065 45 V CB -0.509 31.314 31.823 -0.001 0.000 0.681 45 V HN 0.687 nan 8.190 nan 0.000 0.462 46 K N 2.278 122.681 120.400 0.004 0.000 2.699 46 K HA -0.070 4.250 4.320 0.000 0.000 0.197 46 K C -0.532 176.071 176.600 0.005 0.000 1.017 46 K CA 1.055 57.346 56.287 0.006 0.000 1.006 46 K CB -0.703 31.800 32.500 0.006 0.000 0.819 46 K HN 0.773 nan 8.250 nan 0.000 0.493 47 D N -0.711 119.691 120.400 0.004 0.000 2.474 47 D HA 0.375 5.015 4.640 0.000 0.000 0.199 47 D C -0.900 175.401 176.300 0.001 0.000 1.151 47 D CA -0.835 53.166 54.000 0.003 0.000 0.785 47 D CB 0.361 41.162 40.800 0.001 0.000 2.567 47 D HN 0.169 nan 8.370 nan 0.000 0.491 48 L N -2.140 119.084 121.223 0.002 0.000 2.948 48 L HA 0.666 5.006 4.340 0.000 0.000 0.248 48 L C -0.690 176.181 176.870 0.001 0.000 0.977 48 L CA -1.155 53.685 54.840 0.000 0.000 1.002 48 L CB 1.150 43.210 42.059 0.001 0.000 1.519 48 L HN 0.339 nan 8.230 nan 0.000 0.422 49 T N 0.725 115.278 114.554 -0.001 0.000 2.908 49 T HA 0.068 4.418 4.350 0.000 0.000 0.325 49 T C 0.988 175.689 174.700 0.002 0.000 1.092 49 T CA 0.141 62.240 62.100 -0.001 0.000 1.125 49 T CB 0.490 69.356 68.868 -0.003 0.000 1.016 49 T HN 0.748 nan 8.240 nan 0.000 0.550 50 E N 1.104 121.306 120.200 0.002 0.000 2.274 50 E HA -0.036 4.314 4.350 0.000 0.000 0.194 50 E C 2.278 178.880 176.600 0.004 0.000 0.996 50 E CA 0.942 57.345 56.400 0.004 0.000 0.840 50 E CB -0.589 29.114 29.700 0.004 0.000 0.772 50 E HN 0.726 nan 8.360 nan 0.000 0.491 51 A N 1.634 124.454 122.820 0.001 0.000 1.872 51 A HA -0.164 4.156 4.320 0.000 0.000 0.214 51 A C 2.095 179.679 177.584 -0.001 0.000 1.187 51 A CA 1.191 53.228 52.037 -0.001 0.000 0.614 51 A CB -0.392 18.605 19.000 -0.004 0.000 0.826 51 A HN 0.174 nan 8.150 nan 0.000 0.442 52 E N -0.125 120.073 120.200 -0.003 0.000 2.048 52 E HA -0.203 4.147 4.350 0.000 0.000 0.202 52 E C 2.033 178.636 176.600 0.005 0.000 1.021 52 E CA 1.766 58.163 56.400 -0.004 0.000 0.825 52 E CB -0.510 29.188 29.700 -0.004 0.000 0.756 52 E HN 0.372 nan 8.360 nan 0.000 0.454 53 V N 1.123 121.043 119.914 0.009 0.000 2.250 53 V HA -0.322 3.798 4.120 0.000 0.000 0.253 53 V C 2.387 178.493 176.094 0.019 0.000 1.065 53 V CA 1.952 64.261 62.300 0.016 0.000 1.039 53 V CB -0.820 31.012 31.823 0.015 0.000 0.647 53 V HN 0.122 nan 8.190 nan 0.000 0.446 54 V N 0.038 119.960 119.914 0.014 0.000 2.216 54 V HA -0.305 3.815 4.120 0.000 0.000 0.242 54 V C 2.520 178.624 176.094 0.017 0.000 1.042 54 V CA 2.505 64.814 62.300 0.015 0.000 0.991 54 V CB -0.889 30.940 31.823 0.009 0.000 0.633 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 R N -0.326 120.179 120.500 0.009 0.000 2.174 55 R HA -0.223 4.117 4.340 0.000 0.000 0.253 55 R C 2.240 178.553 176.300 0.022 0.000 1.165 55 R CA 1.806 57.910 56.100 0.007 0.000 0.984 55 R CB -0.304 29.988 30.300 -0.013 0.000 0.873 55 R HN 0.469 nan 8.270 nan 0.000 0.456 56 L N 0.784 122.021 121.223 0.024 0.000 1.982 56 L HA -0.138 4.202 4.340 0.000 0.000 0.206 56 L C 2.363 179.277 176.870 0.074 0.000 1.078 56 L CA 2.007 56.874 54.840 0.045 0.000 0.749 56 L CB -1.042 41.038 42.059 0.034 0.000 0.894 56 L HN 0.224 nan 8.230 nan 0.000 0.436 57 R N -0.287 120.246 120.500 0.054 0.000 2.159 57 R HA -0.177 4.163 4.340 0.000 0.000 0.237 57 R C 2.048 178.371 176.300 0.039 0.000 1.131 57 R CA 1.185 57.316 56.100 0.052 0.000 0.982 57 R CB 0.053 30.377 30.300 0.040 0.000 0.868 57 R HN 0.459 nan 8.270 nan 0.000 0.453 58 E N -0.170 120.054 120.200 0.039 0.000 2.005 58 E HA -0.257 4.093 4.350 0.000 0.000 0.198 58 E C 1.671 178.284 176.600 0.022 0.000 1.010 58 E CA 1.535 57.952 56.400 0.027 0.000 0.825 58 E CB -0.748 28.972 29.700 0.033 0.000 0.769 58 E HN 0.366 nan 8.360 nan 0.000 0.456 59 Y N 1.943 122.179 120.300 -0.106 0.000 2.030 59 Y HA -0.292 4.258 4.550 -0.000 0.000 0.274 59 Y C 2.453 178.201 175.900 -0.254 0.000 1.153 59 Y CA 1.637 59.624 58.100 -0.188 0.000 1.115 59 Y CB -0.746 37.606 38.460 -0.180 0.000 0.969 59 Y HN -0.180 nan 8.280 nan 0.000 0.488 60 V N 0.598 120.484 119.914 -0.047 0.000 2.220 60 V HA -0.424 3.696 4.120 0.000 0.000 0.250 60 V C 2.316 178.368 176.094 -0.069 0.000 1.053 60 V CA 2.586 64.854 62.300 -0.054 0.000 1.019 60 V CB -0.991 30.904 31.823 0.119 0.000 0.646 60 V HN 0.533 nan 8.190 nan 0.000 0.455 61 E N -0.372 119.826 120.200 -0.003 0.000 2.268 61 E HA -0.193 4.157 4.350 0.000 0.000 0.195 61 E C 1.760 178.342 176.600 -0.029 0.000 0.995 61 E CA 1.425 57.837 56.400 0.019 0.000 0.836 61 E CB 0.007 29.725 29.700 0.031 0.000 0.763 61 E HN 0.758 nan 8.360 nan 0.000 0.491 62 N N -1.226 117.411 118.700 -0.106 0.000 2.482 62 N HA 0.001 4.741 4.740 0.000 0.000 0.179 62 N C 1.436 176.817 175.510 -0.215 0.000 1.039 62 N CA 0.912 53.892 53.050 -0.117 0.000 0.884 62 N CB -0.035 38.397 38.487 -0.093 0.000 1.113 62 N HN -0.068 nan 8.380 nan 0.000 0.440 63 T N 0.666 114.946 114.554 -0.457 0.000 2.555 63 T HA -0.118 4.232 4.350 0.000 0.000 0.264 63 T C 0.407 174.871 174.700 -0.394 0.000 1.083 63 T CA 1.917 63.592 62.100 -0.709 0.000 1.179 63 T CB -0.213 67.666 68.868 -1.648 0.000 0.863 63 T HN 0.420 nan 8.240 nan 0.000 0.412 64 W N 0.519 121.719 121.300 -0.167 0.000 3.518 64 W HA 0.831 5.491 4.660 0.000 0.000 0.331 64 W C -0.410 176.079 176.519 -0.050 0.000 1.205 64 W CA -1.597 55.692 57.345 -0.093 0.000 0.956 64 W CB 0.311 29.719 29.460 -0.087 0.000 1.645 64 W HN -0.103 nan 8.180 nan 0.000 0.615 65 K N -0.034 120.559 120.400 0.322 0.000 2.395 65 K HA 0.863 5.183 4.320 0.000 0.000 0.245 65 K C -1.367 175.289 176.600 0.094 0.000 1.017 65 K CA -0.472 55.920 56.287 0.174 0.000 0.852 65 K CB 2.074 34.639 32.500 0.109 0.000 1.311 65 K HN 0.738 nan 8.250 nan 0.000 0.452 66 L N -0.012 121.285 121.223 0.122 0.000 2.995 66 L HA 0.196 4.536 4.340 0.000 0.000 0.281 66 L C -1.256 175.709 176.870 0.159 0.000 1.010 66 L CA -1.051 53.885 54.840 0.159 0.000 1.019 66 L CB 1.055 43.202 42.059 0.147 0.000 1.601 66 L HN 0.723 nan 8.230 nan 0.000 0.360 67 E N 1.060 121.352 120.200 0.154 0.000 3.434 67 E HA 0.172 4.522 4.350 0.000 0.000 0.248 67 E C 0.805 177.360 176.600 -0.075 0.000 0.895 67 E CA 1.763 58.187 56.400 0.039 0.000 0.953 67 E CB -0.380 29.350 29.700 0.050 0.000 0.893 67 E HN 0.707 nan 8.360 nan 0.000 0.570 68 G N 4.247 112.894 108.800 -0.255 0.000 4.430 68 G HA2 -0.401 3.559 3.960 0.000 0.000 0.332 68 G HA3 -0.401 3.559 3.960 0.000 0.000 0.332 68 G C -0.039 174.796 174.900 -0.109 0.000 1.338 68 G CA 0.657 45.635 45.100 -0.203 0.000 1.024 68 G HN 0.704 nan 8.290 nan 0.000 0.750 69 E N 0.674 120.849 120.200 -0.042 0.000 2.220 69 E HA 0.777 5.127 4.350 0.000 0.000 0.256 69 E C 0.302 176.919 176.600 0.027 0.000 0.881 69 E CA 0.190 56.588 56.400 -0.004 0.000 0.766 69 E CB 0.923 30.618 29.700 -0.008 0.000 1.187 69 E HN 1.173 nan 8.360 nan 0.000 0.419 70 L N 3.276 124.524 121.223 0.041 0.000 2.765 70 L HA -0.190 4.150 4.340 0.000 0.000 0.408 70 L C 1.415 178.330 176.870 0.074 0.000 2.029 70 L CA 0.734 55.629 54.840 0.092 0.000 2.691 70 L CB -0.640 41.536 42.059 0.196 0.000 1.805 70 L HN 0.530 nan 8.230 nan 0.000 0.769 71 R N 1.145 121.653 120.500 0.014 0.000 2.261 71 R HA -0.096 4.244 4.340 0.000 0.000 0.236 71 R C 1.534 177.789 176.300 -0.076 0.000 1.141 71 R CA 1.869 57.912 56.100 -0.096 0.000 1.001 71 R CB -0.130 29.842 30.300 -0.548 0.000 0.866 71 R HN 0.574 nan 8.270 nan 0.000 0.468 72 A N -0.063 122.719 122.820 -0.063 0.000 2.072 72 A HA -0.075 4.245 4.320 0.000 0.000 0.216 72 A C 1.858 179.431 177.584 -0.019 0.000 1.156 72 A CA 0.986 52.996 52.037 -0.046 0.000 0.701 72 A CB -0.167 18.807 19.000 -0.043 0.000 0.816 72 A HN 0.574 nan 8.150 nan 0.000 0.458 73 E N -0.273 119.927 120.200 0.000 0.000 2.166 73 E HA -0.021 4.329 4.350 0.000 0.000 0.192 73 E C 1.417 178.028 176.600 0.018 0.000 0.967 73 E CA 0.821 57.228 56.400 0.012 0.000 0.840 73 E CB 0.112 29.825 29.700 0.022 0.000 0.795 73 E HN 0.213 nan 8.360 nan 0.000 0.470 74 V N 1.420 121.353 119.914 0.031 0.000 2.720 74 V HA -0.194 3.926 4.120 0.000 0.000 0.256 74 V C 2.260 178.361 176.094 0.012 0.000 1.082 74 V CA 1.713 64.036 62.300 0.038 0.000 1.101 74 V CB -0.425 31.442 31.823 0.073 0.000 0.693 74 V HN 0.420 nan 8.190 nan 0.000 0.479 75 A N -0.648 122.169 122.820 -0.006 0.000 2.132 75 A HA 0.347 4.667 4.320 0.000 0.000 0.213 75 A C 2.283 179.855 177.584 -0.019 0.000 1.154 75 A CA 1.161 53.180 52.037 -0.030 0.000 0.753 75 A CB -0.233 18.742 19.000 -0.041 0.000 0.826 75 A HN 0.491 nan 8.150 nan 0.000 0.469 76 A N 0.526 123.343 122.820 -0.005 0.000 1.878 76 A HA -0.078 4.242 4.320 0.000 0.000 0.213 76 A C 1.821 179.412 177.584 0.012 0.000 1.192 76 A CA 1.233 53.270 52.037 0.001 0.000 0.619 76 A CB -0.487 18.515 19.000 0.004 0.000 0.837 76 A HN 0.466 nan 8.150 nan 0.000 0.446 77 N N 0.394 119.106 118.700 0.020 0.000 2.272 77 N HA -0.114 4.626 4.740 0.000 0.000 0.185 77 N C 1.543 177.079 175.510 0.043 0.000 1.014 77 N CA 1.499 54.568 53.050 0.031 0.000 0.870 77 N CB -0.340 38.170 38.487 0.038 0.000 0.975 77 N HN 0.589 nan 8.380 nan 0.000 0.433 78 I N 0.877 121.469 120.570 0.037 0.000 2.716 78 I HA -0.121 4.049 4.170 0.000 0.000 0.259 78 I C 1.909 178.043 176.117 0.029 0.000 1.172 78 I CA 0.566 61.895 61.300 0.048 0.000 1.478 78 I CB -0.054 37.922 38.000 -0.039 0.000 1.104 78 I HN 0.016 nan 8.210 nan 0.000 0.439 79 K N 0.997 121.402 120.400 0.010 0.000 2.026 79 K HA -0.201 4.119 4.320 0.000 0.000 0.208 79 K C 2.255 178.865 176.600 0.016 0.000 1.048 79 K CA 1.335 57.625 56.287 0.005 0.000 0.929 79 K CB -0.254 32.246 32.500 0.000 0.000 0.713 79 K HN 0.169 nan 8.250 nan 0.000 0.439 80 R N 1.365 121.877 120.500 0.021 0.000 2.096 80 R HA -0.109 4.231 4.340 0.000 0.000 0.240 80 R C 1.849 178.166 176.300 0.029 0.000 1.139 80 R CA 1.323 57.437 56.100 0.023 0.000 0.952 80 R CB -0.363 29.952 30.300 0.024 0.000 0.854 80 R HN 0.144 nan 8.270 nan 0.000 0.436 81 L N 1.803 123.052 121.223 0.044 0.000 2.784 81 L HA -0.073 4.267 4.340 0.000 0.000 0.247 81 L C 1.734 178.629 176.870 0.042 0.000 1.162 81 L CA 0.077 54.947 54.840 0.049 0.000 0.881 81 L CB -0.290 41.820 42.059 0.084 0.000 1.032 81 L HN 0.410 nan 8.230 nan 0.000 0.446 82 M N -0.531 119.087 119.600 0.031 0.000 2.475 82 M HA 0.121 4.601 4.480 0.000 0.000 0.261 82 M C 0.532 176.842 176.300 0.016 0.000 1.177 82 M CA -0.095 55.218 55.300 0.022 0.000 0.979 82 M CB -0.570 32.039 32.600 0.015 0.000 1.482 82 M HN 0.115 nan 8.290 nan 0.000 0.484 83 D N 1.987 122.398 120.400 0.018 0.000 1.802 83 D HA -0.114 4.526 4.640 0.000 0.000 0.271 83 D C 1.523 177.832 176.300 0.015 0.000 1.069 83 D CA 0.135 54.145 54.000 0.016 0.000 0.950 83 D CB -0.306 40.505 40.800 0.017 0.000 1.260 83 D HN 0.226 nan 8.370 nan 0.000 0.448 84 I N -0.509 120.070 120.570 0.015 0.000 2.700 84 I HA 0.042 4.212 4.170 0.000 0.000 0.261 84 I C 1.376 177.504 176.117 0.018 0.000 1.219 84 I CA 1.502 62.812 61.300 0.016 0.000 1.463 84 I CB -1.537 36.472 38.000 0.016 0.000 1.092 84 I HN 0.767 nan 8.210 nan 0.000 0.452 85 G N 1.758 110.570 108.800 0.019 0.000 2.754 85 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 85 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 85 G C 0.379 175.295 174.900 0.027 0.000 1.121 85 G CA -0.268 44.843 45.100 0.018 0.000 0.954 85 G HN 0.455 nan 8.290 nan 0.000 0.511 86 C N -1.152 118.166 119.300 0.030 0.000 2.746 86 C HA 0.345 4.805 4.460 0.000 0.000 0.403 86 C C 1.832 176.860 174.990 0.063 0.000 1.270 86 C CA 0.142 59.191 59.018 0.052 0.000 1.978 86 C CB -0.263 27.501 27.740 0.041 0.000 2.724 86 C HN 0.797 nan 8.230 nan 0.000 0.678 87 Y N 1.065 121.350 120.300 -0.025 0.000 2.165 87 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 87 Y C 2.845 178.709 175.900 -0.060 0.000 1.155 87 Y CA 2.431 60.511 58.100 -0.034 0.000 1.164 87 Y CB -0.438 38.003 38.460 -0.032 0.000 0.978 87 Y HN 0.759 nan 8.280 nan 0.000 0.513 88 R N -0.320 120.169 120.500 -0.019 0.000 2.148 88 R HA -0.086 4.254 4.340 0.000 0.000 0.227 88 R C 2.407 178.576 176.300 -0.219 0.000 1.103 88 R CA 0.840 56.846 56.100 -0.156 0.000 0.983 88 R CB -0.641 29.617 30.300 -0.071 0.000 0.874 88 R HN 0.546 nan 8.270 nan 0.000 0.451 89 G N 1.375 110.116 108.800 -0.098 0.000 2.511 89 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 89 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 89 G C 0.925 175.789 174.900 -0.060 0.000 1.218 89 G CA 0.462 45.538 45.100 -0.039 0.000 0.788 89 G HN 0.104 nan 8.290 nan 0.000 0.560 90 L N -1.676 119.475 121.223 -0.119 0.000 2.469 90 L HA 0.149 4.489 4.340 0.000 0.000 0.172 90 L C 1.926 178.676 176.870 -0.199 0.000 1.042 90 L CA -0.179 54.584 54.840 -0.128 0.000 0.992 90 L CB -0.020 41.944 42.059 -0.159 0.000 1.556 90 L HN 0.250 nan 8.230 nan 0.000 0.497 91 R N -1.435 118.944 120.500 -0.203 0.000 4.021 91 R HA -0.278 4.062 4.340 0.000 0.000 0.448 91 R C 1.216 177.501 176.300 -0.024 0.000 0.916 91 R CA 2.216 58.200 56.100 -0.193 0.000 1.618 91 R CB -1.910 28.176 30.300 -0.356 0.000 2.271 91 R HN 0.802 nan 8.270 nan 0.000 0.507 92 H N -1.168 117.843 119.070 -0.098 0.000 2.338 92 H HA 0.224 4.780 4.556 -0.000 0.000 0.291 92 H C 1.882 177.178 175.328 -0.052 0.000 0.989 92 H CA 0.041 56.052 56.048 -0.062 0.000 1.281 92 H CB 0.374 30.104 29.762 -0.052 0.000 1.484 92 H HN -0.073 nan 8.280 nan 0.000 0.576 93 R N 1.004 121.558 120.500 0.091 0.000 2.113 93 R HA -0.090 4.250 4.340 0.000 0.000 0.244 93 R C 0.568 176.874 176.300 0.009 0.000 1.142 93 R CA 1.348 57.465 56.100 0.028 0.000 0.953 93 R CB 0.002 30.306 30.300 0.008 0.000 0.860 93 R HN 0.025 nan 8.270 nan 0.000 0.438 94 R N -0.574 119.926 120.500 -0.001 0.000 3.335 94 R HA 0.299 4.639 4.340 0.000 0.000 0.337 94 R C -0.694 175.603 176.300 -0.005 0.000 1.283 94 R CA -0.111 55.983 56.100 -0.010 0.000 1.246 94 R CB 0.415 30.702 30.300 -0.023 0.000 1.464 94 R HN 0.288 nan 8.270 nan 0.000 0.607 95 G N 1.391 110.199 108.800 0.013 0.000 2.629 95 G HA2 -0.215 3.745 3.960 0.000 0.000 0.334 95 G HA3 -0.215 3.745 3.960 0.000 0.000 0.334 95 G C -0.339 174.569 174.900 0.014 0.000 0.169 95 G CA 0.709 45.823 45.100 0.023 0.000 1.174 95 G HN 0.359 nan 8.290 nan 0.000 0.506 96 L N 3.731 124.964 121.223 0.016 0.000 2.630 96 L HA 0.582 4.922 4.340 0.000 0.000 0.258 96 L C -2.282 174.584 176.870 -0.006 0.000 1.072 96 L CA -2.290 52.547 54.840 -0.006 0.000 0.885 96 L CB 3.197 45.235 42.059 -0.035 0.000 1.502 96 L HN 0.176 nan 8.230 nan 0.000 0.406 97 P HA 0.153 nan 4.420 nan 0.000 0.287 97 P C -0.703 176.579 177.300 -0.030 0.000 1.281 97 P CA -0.210 62.886 63.100 -0.007 0.000 0.781 97 P CB 1.389 33.093 31.700 0.007 0.000 0.903 98 V N 5.530 125.405 119.914 -0.065 0.000 2.306 98 V HA 0.283 4.403 4.120 0.000 0.000 0.286 98 V C 1.101 177.167 176.094 -0.047 0.000 1.404 98 V CA 0.107 62.326 62.300 -0.135 0.000 1.467 98 V CB -1.158 30.460 31.823 -0.343 0.000 1.459 98 V HN 0.535 nan 8.190 nan 0.000 0.518 99 R N 1.426 121.927 120.500 0.001 0.000 2.635 99 R HA 0.390 4.730 4.340 0.000 0.000 0.393 99 R C 0.756 177.081 176.300 0.041 0.000 1.070 99 R CA -0.136 55.979 56.100 0.025 0.000 1.118 99 R CB 1.469 31.776 30.300 0.012 0.000 1.341 99 R HN 0.623 nan 8.270 nan 0.000 0.628 100 G N 2.076 110.921 108.800 0.075 0.000 2.345 100 G HA2 -0.302 3.658 3.960 0.000 0.000 0.205 100 G HA3 -0.302 3.658 3.960 0.000 0.000 0.205 100 G C -0.420 174.505 174.900 0.041 0.000 0.534 100 G CA 0.205 45.349 45.100 0.072 0.000 0.968 100 G HN 0.390 nan 8.290 nan 0.000 0.330 101 Q N 0.362 120.185 119.800 0.040 0.000 2.893 101 Q HA 0.539 4.879 4.340 0.000 0.000 0.331 101 Q C 0.342 176.356 176.000 0.023 0.000 0.893 101 Q CA -1.184 54.634 55.803 0.025 0.000 0.783 101 Q CB 0.868 29.617 28.738 0.020 0.000 1.440 101 Q HN 0.272 nan 8.270 nan 0.000 0.508 102 R N 2.119 122.629 120.500 0.017 0.000 4.113 102 R HA 0.022 4.362 4.340 0.000 0.000 0.179 102 R C 0.349 176.658 176.300 0.015 0.000 1.781 102 R CA 0.359 56.467 56.100 0.014 0.000 1.402 102 R CB -1.093 29.213 30.300 0.010 0.000 1.375 102 R HN 0.802 nan 8.270 nan 0.000 0.786 103 T N -3.020 111.545 114.554 0.019 0.000 3.228 103 T HA -0.071 4.279 4.350 0.000 0.000 0.261 103 T C 1.518 176.226 174.700 0.014 0.000 1.171 103 T CA 0.509 62.618 62.100 0.017 0.000 1.056 103 T CB -0.043 68.837 68.868 0.021 0.000 0.938 103 T HN 0.361 nan 8.240 nan 0.000 0.539 104 R N 0.785 121.293 120.500 0.013 0.000 2.206 104 R HA 0.051 4.391 4.340 0.000 0.000 0.198 104 R C 1.915 178.219 176.300 0.008 0.000 0.986 104 R CA 1.264 57.370 56.100 0.011 0.000 1.029 104 R CB 0.181 30.487 30.300 0.010 0.000 0.966 104 R HN 0.581 nan 8.270 nan 0.000 0.487 105 T N -2.214 112.345 114.554 0.008 0.000 3.463 105 T HA 0.270 4.620 4.350 0.000 0.000 0.203 105 T C 0.539 175.243 174.700 0.006 0.000 0.955 105 T CA -0.389 61.715 62.100 0.006 0.000 1.230 105 T CB -0.393 68.478 68.868 0.006 0.000 1.392 105 T HN 0.025 nan 8.240 nan 0.000 0.361 106 N N 1.547 120.251 118.700 0.006 0.000 2.374 106 N HA 0.646 5.386 4.740 0.000 0.000 0.284 106 N C 0.588 176.102 175.510 0.007 0.000 1.280 106 N CA 0.528 53.582 53.050 0.006 0.000 0.963 106 N CB 0.098 38.588 38.487 0.006 0.000 1.141 106 N HN 0.946 nan 8.380 nan 0.000 0.565 107 A N -1.746 121.078 122.820 0.007 0.000 4.562 107 A HA -0.081 4.239 4.320 0.000 0.000 0.154 107 A C 0.804 178.392 177.584 0.007 0.000 1.215 107 A CA -0.189 51.853 52.037 0.008 0.000 1.495 107 A CB -1.645 17.360 19.000 0.009 0.000 0.732 107 A HN 0.352 nan 8.150 nan 0.000 0.668 108 R N 0.871 121.374 120.500 0.006 0.000 2.395 108 R HA 0.102 4.442 4.340 0.000 0.000 0.202 108 R C 1.559 177.862 176.300 0.005 0.000 1.088 108 R CA 1.618 57.720 56.100 0.004 0.000 1.090 108 R CB -0.934 29.368 30.300 0.003 0.000 0.876 108 R HN 0.672 nan 8.270 nan 0.000 0.477 109 T N -1.049 113.509 114.554 0.006 0.000 2.988 109 T HA 0.122 4.472 4.350 0.000 0.000 0.240 109 T C 1.272 175.978 174.700 0.009 0.000 1.014 109 T CA 0.365 62.470 62.100 0.007 0.000 1.155 109 T CB 0.219 69.093 68.868 0.009 0.000 0.872 109 T HN 0.143 nan 8.240 nan 0.000 0.440 110 R N 0.950 121.458 120.500 0.013 0.000 2.426 110 R HA 0.358 4.698 4.340 0.000 0.000 0.263 110 R C 0.256 176.563 176.300 0.012 0.000 0.961 110 R CA 0.080 56.190 56.100 0.017 0.000 1.086 110 R CB 0.350 30.667 30.300 0.029 0.000 1.186 110 R HN 0.230 nan 8.270 nan 0.000 0.537 111 K N -1.105 119.299 120.400 0.007 0.000 2.507 111 K HA 0.405 4.725 4.320 0.000 0.000 0.284 111 K C -0.191 176.410 176.600 0.003 0.000 1.038 111 K CA -0.084 56.205 56.287 0.005 0.000 0.903 111 K CB 1.496 33.999 32.500 0.005 0.000 1.531 111 K HN 0.059 nan 8.250 nan 0.000 0.430 112 G N 1.127 109.928 108.800 0.002 0.000 2.578 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.275 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.275 112 G C -2.217 172.682 174.900 -0.000 0.000 1.271 112 G CA -0.208 44.893 45.100 0.001 0.000 0.941 112 G HN 0.564 nan 8.290 nan 0.000 0.564 113 P HA 0.259 nan 4.420 nan 0.000 0.270 113 P C 0.501 177.801 177.300 -0.000 0.000 1.221 113 P CA 0.017 63.117 63.100 -0.000 0.000 0.788 113 P CB 0.191 31.890 31.700 -0.001 0.000 0.904 114 R N 1.229 121.729 120.500 0.000 0.000 2.566 114 R HA -0.050 4.290 4.340 0.000 0.000 0.273 114 R C 0.487 176.787 176.300 0.000 0.000 0.981 114 R CA 0.364 56.464 56.100 0.001 0.000 1.091 114 R CB -0.013 30.288 30.300 0.001 0.000 0.924 114 R HN 0.329 nan 8.270 nan 0.000 0.411 115 K N 1.309 121.709 120.400 0.000 0.000 2.358 115 K HA 0.077 4.397 4.320 0.000 0.000 0.200 115 K C 0.408 177.008 176.600 0.000 0.000 1.030 115 K CA 0.238 56.525 56.287 0.000 0.000 1.097 115 K CB 0.446 32.946 32.500 0.000 0.000 0.862 115 K HN 0.780 nan 8.250 nan 0.000 0.534 116 T N -0.155 114.399 114.554 0.001 0.000 13.588 116 T HA -0.338 4.012 4.350 0.000 0.000 0.411 116 T C 0.005 174.705 174.700 0.001 0.000 1.448 116 T CA 1.376 63.476 62.100 0.001 0.000 2.302 116 T CB -1.252 67.616 68.868 0.001 0.000 2.729 116 T HN 0.128 nan 8.240 nan 0.000 0.423 117 V N -0.084 119.831 119.914 0.001 0.000 3.598 117 V HA 0.220 4.340 4.120 0.000 0.000 0.514 117 V C -0.069 176.026 176.094 0.001 0.000 0.682 117 V CA 0.798 63.099 62.300 0.001 0.000 2.068 117 V CB -1.299 30.524 31.823 0.001 0.000 2.488 117 V HN 2.486 nan 8.190 nan 0.000 0.512 118 A N 2.458 125.279 122.820 0.001 0.000 2.361 118 A HA 0.956 5.276 4.320 0.000 0.000 0.297 118 A C 0.507 178.091 177.584 0.001 0.000 1.036 118 A CA 0.325 52.363 52.037 0.001 0.000 0.589 118 A CB 0.744 19.744 19.000 0.001 0.000 1.418 118 A HN 2.643 nan 8.150 nan 0.000 0.539 119 G N -0.855 107.946 108.800 0.001 0.000 4.476 119 G HA2 0.174 4.134 3.960 0.000 0.000 0.169 119 G HA3 0.174 4.134 3.960 0.000 0.000 0.169 119 G C -0.126 174.774 174.900 0.001 0.000 0.802 119 G CA -0.094 45.007 45.100 0.001 0.000 0.782 119 G HN 0.481 nan 8.290 nan 0.000 0.461 120 K N 1.957 122.358 120.400 0.001 0.000 2.402 120 K HA 0.246 4.566 4.320 0.000 0.000 0.279 120 K C -0.136 176.464 176.600 0.001 0.000 1.082 120 K CA 0.712 57.000 56.287 0.001 0.000 1.080 120 K CB 0.370 32.871 32.500 0.001 0.000 0.899 120 K HN 0.383 nan 8.250 nan 0.000 0.469 121 K N 2.802 123.203 120.400 0.001 0.000 2.435 121 K HA 0.397 4.717 4.320 0.000 0.000 0.251 121 K C -0.459 176.141 176.600 0.001 0.000 0.954 121 K CA -0.877 55.410 56.287 0.001 0.000 0.820 121 K CB 2.055 34.556 32.500 0.001 0.000 1.292 121 K HN 0.161 nan 8.250 nan 0.000 0.436 122 K N 0.348 120.749 120.400 0.001 0.000 2.245 122 K HA 0.680 5.000 4.320 0.000 0.000 0.234 122 K C -1.002 175.598 176.600 0.001 0.000 1.021 122 K CA -0.781 55.506 56.287 0.001 0.000 0.898 122 K CB 1.701 34.202 32.500 0.001 0.000 1.163 122 K HN 0.631 nan 8.250 nan 0.000 0.459 123 A N 1.350 124.171 122.820 0.001 0.000 2.317 123 A HA 0.411 4.731 4.320 0.000 0.000 0.327 123 A C -1.756 175.829 177.584 0.000 0.000 1.178 123 A CA -1.185 50.852 52.037 0.000 0.000 0.817 123 A CB 0.280 19.280 19.000 0.000 0.000 1.189 123 A HN 0.716 nan 8.150 nan 0.000 0.489 124 P HA 0.076 nan 4.420 nan 0.000 0.240 124 P C 0.475 177.775 177.300 0.000 0.000 1.190 124 P CA 0.230 63.330 63.100 0.000 0.000 0.781 124 P CB 0.411 32.112 31.700 0.000 0.000 0.931 125 R N 0.525 121.025 120.500 0.000 0.000 2.652 125 R HA 0.622 4.962 4.340 0.000 0.000 0.272 125 R C 0.626 176.926 176.300 0.000 0.000 1.162 125 R CA 0.271 56.371 56.100 0.000 0.000 1.199 125 R CB 0.332 30.632 30.300 0.000 0.000 1.166 125 R HN 0.002 nan 8.270 nan 0.000 0.597 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543