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 3a44_1_A DATA FIRST_RESID 2 DATA SEQUENCE HEWALADAIV RTVLDYAQRE GASRVKAVRV VLGELQDVAE DIVKFAMEQL DATA SEQUENCE FAGTIAEGAE IEFVEEEAVF KCRNCNYEWK LKEVKDKFDE RIKEDIHFIP DATA SEQUENCE EVVHAFLACP KCGSHDFEVV KGRGVYVAGI KIEKEGG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.320 175.328 -0.013 0.000 0.993 2 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 2 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 3 E N -1.054 119.139 120.200 -0.012 0.000 2.206 3 E HA 0.204 4.554 4.350 -0.001 0.000 0.195 3 E C 2.595 179.197 176.600 0.002 0.000 0.935 3 E CA 1.533 57.929 56.400 -0.007 0.000 0.875 3 E CB -1.463 28.232 29.700 -0.009 0.000 0.841 3 E HN 1.526 nan 8.360 nan 0.000 0.477 4 W N 0.868 122.171 121.300 0.006 0.000 2.316 4 W HA 0.076 4.735 4.660 -0.001 0.000 0.279 4 W C 2.580 179.101 176.519 0.002 0.000 1.208 4 W CA 2.745 60.095 57.345 0.010 0.000 1.182 4 W CB -0.772 28.695 29.460 0.012 0.000 1.134 4 W HN 0.688 nan 8.180 nan 0.000 0.560 5 A N -1.391 121.430 122.820 0.001 0.000 1.887 5 A HA 0.281 4.601 4.320 -0.001 0.000 0.210 5 A C 2.089 179.673 177.584 0.000 0.000 1.221 5 A CA 1.144 53.181 52.037 0.000 0.000 0.635 5 A CB -0.958 18.042 19.000 0.000 0.000 0.881 5 A HN 0.443 nan 8.150 nan 0.000 0.456 6 L N 0.314 121.537 121.223 0.001 0.000 2.051 6 L HA -0.214 4.126 4.340 -0.001 0.000 0.214 6 L C 2.803 179.678 176.870 0.007 0.000 1.076 6 L CA 2.131 56.974 54.840 0.006 0.000 0.758 6 L CB -0.648 41.415 42.059 0.006 0.000 0.890 6 L HN 0.419 nan 8.230 nan 0.000 0.433 7 A N -1.662 121.157 122.820 -0.001 0.000 2.066 7 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 7 A C 2.137 179.693 177.584 -0.047 0.000 1.157 7 A CA 1.492 53.513 52.037 -0.027 0.000 0.670 7 A CB -0.536 18.442 19.000 -0.036 0.000 0.804 7 A HN 0.572 nan 8.150 nan 0.000 0.453 8 D N 0.213 120.600 120.400 -0.022 0.000 2.137 8 D HA -0.015 4.625 4.640 -0.001 0.000 0.202 8 D C 2.055 178.357 176.300 0.003 0.000 0.970 8 D CA 1.152 55.144 54.000 -0.013 0.000 0.837 8 D CB -0.064 40.735 40.800 -0.003 0.000 0.981 8 D HN 0.291 nan 8.370 nan 0.000 0.475 9 A N 1.013 123.837 122.820 0.007 0.000 1.978 9 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 9 A C 2.452 180.049 177.584 0.022 0.000 1.170 9 A CA 0.949 52.995 52.037 0.015 0.000 0.636 9 A CB -0.616 18.392 19.000 0.012 0.000 0.810 9 A HN 0.363 nan 8.150 nan 0.000 0.448 10 I N -0.680 119.899 120.570 0.014 0.000 2.193 10 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 10 I C 2.265 178.414 176.117 0.052 0.000 1.084 10 I CA 1.027 62.341 61.300 0.023 0.000 1.365 10 I CB -0.450 37.553 38.000 0.006 0.000 1.064 10 I HN 0.123 nan 8.210 nan 0.000 0.410 11 V N 1.090 121.016 119.914 0.020 0.000 2.490 11 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 11 V C 2.595 178.782 176.094 0.155 0.000 1.061 11 V CA 1.620 63.993 62.300 0.121 0.000 1.064 11 V CB -0.847 30.983 31.823 0.012 0.000 0.670 11 V HN 0.368 nan 8.190 nan 0.000 0.461 12 R N -0.460 120.092 120.500 0.086 0.000 2.090 12 R HA -0.113 4.227 4.340 -0.001 0.000 0.228 12 R C 2.510 178.859 176.300 0.082 0.000 1.110 12 R CA 1.754 57.900 56.100 0.076 0.000 0.973 12 R CB -0.884 29.445 30.300 0.049 0.000 0.869 12 R HN 0.528 nan 8.270 nan 0.000 0.440 13 T N 0.728 115.327 114.554 0.075 0.000 2.737 13 T HA -0.062 4.288 4.350 -0.001 0.000 0.265 13 T C 1.991 176.751 174.700 0.100 0.000 1.038 13 T CA 1.174 63.317 62.100 0.072 0.000 1.144 13 T CB -0.077 68.816 68.868 0.041 0.000 0.866 13 T HN -0.056 nan 8.240 nan 0.000 0.434 14 V N 2.092 122.075 119.914 0.115 0.000 2.216 14 V HA -0.085 4.034 4.120 -0.001 0.000 0.243 14 V C 2.656 178.838 176.094 0.146 0.000 1.044 14 V CA 1.331 63.708 62.300 0.128 0.000 0.995 14 V CB -0.675 31.265 31.823 0.195 0.000 0.633 14 V HN 0.403 nan 8.190 nan 0.000 0.446 15 L N 0.558 121.864 121.223 0.139 0.000 2.351 15 L HA -0.184 4.155 4.340 -0.001 0.000 0.220 15 L C 2.158 179.077 176.870 0.082 0.000 1.127 15 L CA 1.950 56.844 54.840 0.090 0.000 0.786 15 L CB -1.512 40.608 42.059 0.101 0.000 0.914 15 L HN 0.528 nan 8.230 nan 0.000 0.443 16 D N -1.434 119.028 120.400 0.103 0.000 2.162 16 D HA -0.237 4.403 4.640 -0.001 0.000 0.203 16 D C 2.132 178.489 176.300 0.096 0.000 0.967 16 D CA 0.693 54.742 54.000 0.082 0.000 0.840 16 D CB 0.050 40.899 40.800 0.081 0.000 0.972 16 D HN 0.392 nan 8.370 nan 0.000 0.482 17 Y N 0.802 121.103 120.300 0.001 0.000 2.293 17 Y HA -0.030 4.519 4.550 -0.001 0.000 0.291 17 Y C 2.059 177.948 175.900 -0.018 0.000 1.137 17 Y CA 1.747 59.842 58.100 -0.008 0.000 1.202 17 Y CB -0.099 38.356 38.460 -0.007 0.000 0.990 17 Y HN 0.011 nan 8.280 nan 0.000 0.537 18 A N -0.529 122.315 122.820 0.041 0.000 2.067 18 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 18 A C 1.993 179.525 177.584 -0.087 0.000 1.156 18 A CA 1.249 53.255 52.037 -0.052 0.000 0.683 18 A CB -0.491 18.507 19.000 -0.003 0.000 0.808 18 A HN 0.539 nan 8.150 nan 0.000 0.455 19 Q N 0.981 120.747 119.800 -0.057 0.000 2.033 19 Q HA -0.114 4.225 4.340 -0.001 0.000 0.196 19 Q C 2.008 177.960 176.000 -0.080 0.000 0.970 19 Q CA 1.932 57.705 55.803 -0.051 0.000 0.828 19 Q CB -0.311 28.415 28.738 -0.019 0.000 0.895 19 Q HN 0.713 nan 8.270 nan 0.000 0.440 20 R N -0.525 119.914 120.500 -0.102 0.000 2.328 20 R HA 0.068 4.407 4.340 -0.001 0.000 0.200 20 R C 0.693 176.884 176.300 -0.181 0.000 0.983 20 R CA 0.742 56.773 56.100 -0.115 0.000 1.062 20 R CB 0.204 30.448 30.300 -0.092 0.000 0.956 20 R HN 0.100 nan 8.270 nan 0.000 0.479 21 E N 0.256 120.320 120.200 -0.227 0.000 2.508 21 E HA 0.097 4.446 4.350 -0.001 0.000 0.217 21 E C 0.540 177.047 176.600 -0.155 0.000 0.896 21 E CA 0.571 56.817 56.400 -0.256 0.000 1.118 21 E CB 1.223 30.652 29.700 -0.451 0.000 1.133 21 E HN 0.516 nan 8.360 nan 0.000 0.526 22 G N 2.365 111.094 108.800 -0.118 0.000 2.314 22 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.292 22 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.292 22 G C 0.347 175.203 174.900 -0.074 0.000 1.059 22 G CA 0.489 45.541 45.100 -0.080 0.000 0.982 22 G HN 0.402 nan 8.290 nan 0.000 0.505 23 A N -0.344 122.428 122.820 -0.080 0.000 2.286 23 A HA 0.854 5.174 4.320 -0.001 0.000 0.286 23 A C 1.509 179.064 177.584 -0.049 0.000 1.097 23 A CA 0.810 52.810 52.037 -0.061 0.000 0.821 23 A CB 0.840 19.807 19.000 -0.055 0.000 1.076 23 A HN 1.682 nan 8.150 nan 0.000 0.490 24 S N 0.349 116.024 115.700 -0.042 0.000 2.492 24 S HA 0.290 4.760 4.470 -0.001 0.000 0.218 24 S C 0.720 175.293 174.600 -0.046 0.000 1.016 24 S CA -0.010 58.166 58.200 -0.039 0.000 0.916 24 S CB 0.110 63.290 63.200 -0.033 0.000 0.791 24 S HN 0.679 nan 8.310 nan 0.000 0.513 25 R N 0.135 120.605 120.500 -0.050 0.000 2.644 25 R HA 0.371 4.710 4.340 -0.001 0.000 0.257 25 R C -2.175 174.082 176.300 -0.072 0.000 1.082 25 R CA -0.392 55.668 56.100 -0.066 0.000 0.927 25 R CB 2.179 32.444 30.300 -0.059 0.000 1.258 25 R HN 0.135 nan 8.270 nan 0.000 0.459 26 V N 3.904 123.747 119.914 -0.118 0.000 2.406 26 V HA 0.151 4.270 4.120 -0.001 0.000 0.272 26 V C 1.056 177.073 176.094 -0.128 0.000 1.043 26 V CA -0.108 62.112 62.300 -0.133 0.000 0.915 26 V CB 1.562 33.232 31.823 -0.255 0.000 0.988 26 V HN 0.672 nan 8.190 nan 0.000 0.466 27 K N 3.847 124.198 120.400 -0.081 0.000 2.063 27 K HA 0.479 4.798 4.320 -0.001 0.000 0.204 27 K C 0.572 177.132 176.600 -0.066 0.000 1.039 27 K CA 1.167 57.415 56.287 -0.065 0.000 0.957 27 K CB 0.212 32.687 32.500 -0.042 0.000 0.764 27 K HN 0.841 nan 8.250 nan 0.000 0.447 28 A N -0.557 122.224 122.820 -0.064 0.000 2.556 28 A HA 0.678 4.998 4.320 -0.001 0.000 0.294 28 A C -1.601 175.941 177.584 -0.070 0.000 1.091 28 A CA -0.722 51.279 52.037 -0.061 0.000 0.704 28 A CB 2.008 20.976 19.000 -0.054 0.000 1.300 28 A HN -0.080 nan 8.150 nan 0.000 0.406 29 V N 1.096 120.966 119.914 -0.072 0.000 2.569 29 V HA 0.533 4.653 4.120 -0.001 0.000 0.301 29 V C -0.159 175.846 176.094 -0.148 0.000 1.044 29 V CA -0.490 61.759 62.300 -0.086 0.000 0.874 29 V CB 1.623 33.438 31.823 -0.014 0.000 1.002 29 V HN 0.916 nan 8.190 nan 0.000 0.424 30 R N 3.757 124.175 120.500 -0.136 0.000 2.229 30 R HA 0.731 5.071 4.340 -0.001 0.000 0.332 30 R C -1.512 174.709 176.300 -0.131 0.000 0.989 30 R CA -0.268 55.746 56.100 -0.144 0.000 0.842 30 R CB 1.491 31.734 30.300 -0.096 0.000 1.119 30 R HN 0.540 nan 8.270 nan 0.000 0.456 31 V N 5.614 125.426 119.914 -0.170 0.000 2.417 31 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 31 V C -0.370 175.769 176.094 0.076 0.000 1.024 31 V CA -0.805 61.465 62.300 -0.051 0.000 0.861 31 V CB 1.895 33.689 31.823 -0.048 0.000 0.985 31 V HN 0.504 nan 8.190 nan 0.000 0.436 32 V N 6.786 126.737 119.914 0.061 0.000 2.370 32 V HA 0.474 4.594 4.120 -0.001 0.000 0.279 32 V C -0.304 175.832 176.094 0.069 0.000 1.029 32 V CA -0.375 61.963 62.300 0.063 0.000 0.870 32 V CB 1.283 33.115 31.823 0.014 0.000 0.984 32 V HN 0.574 nan 8.190 nan 0.000 0.451 33 L N 3.906 125.174 121.223 0.075 0.000 2.333 33 L HA 0.796 5.136 4.340 -0.001 0.000 0.269 33 L C 0.766 177.631 176.870 -0.008 0.000 1.010 33 L CA 0.064 54.921 54.840 0.030 0.000 0.818 33 L CB 1.666 43.731 42.059 0.009 0.000 1.306 33 L HN 0.679 nan 8.230 nan 0.000 0.430 34 G N -0.324 108.459 108.800 -0.028 0.000 2.395 34 G HA2 0.383 4.343 3.960 -0.001 0.000 0.283 34 G HA3 0.383 4.343 3.960 -0.001 0.000 0.283 34 G C 0.590 175.462 174.900 -0.046 0.000 1.178 34 G CA -0.256 44.816 45.100 -0.048 0.000 0.837 34 G HN 0.859 nan 8.290 nan 0.000 0.518 35 E N 1.568 121.738 120.200 -0.049 0.000 2.472 35 E HA -0.065 4.285 4.350 -0.001 0.000 0.200 35 E C 1.299 177.885 176.600 -0.025 0.000 1.046 35 E CA 0.445 56.824 56.400 -0.035 0.000 0.871 35 E CB -0.087 29.596 29.700 -0.029 0.000 0.806 35 E HN 0.490 nan 8.360 nan 0.000 0.533 36 L N 0.456 121.660 121.223 -0.032 0.000 2.592 36 L HA 0.108 4.447 4.340 -0.001 0.000 0.227 36 L C 0.764 177.625 176.870 -0.015 0.000 1.127 36 L CA -0.078 54.756 54.840 -0.011 0.000 0.884 36 L CB 0.132 42.184 42.059 -0.013 0.000 1.065 36 L HN 0.090 nan 8.230 nan 0.000 0.457 37 Q N 1.252 121.035 119.800 -0.028 0.000 2.349 37 Q HA 0.157 4.497 4.340 -0.001 0.000 0.254 37 Q C -0.854 175.124 176.000 -0.036 0.000 0.980 37 Q CA 0.066 55.851 55.803 -0.031 0.000 0.924 37 Q CB 1.477 30.193 28.738 -0.036 0.000 1.209 37 Q HN 0.040 nan 8.270 nan 0.000 0.445 38 D N 2.911 123.293 120.400 -0.030 0.000 2.468 38 D HA 0.201 4.841 4.640 -0.001 0.000 0.218 38 D C -0.269 176.005 176.300 -0.044 0.000 1.155 38 D CA 0.076 54.055 54.000 -0.035 0.000 0.924 38 D CB 0.623 41.409 40.800 -0.024 0.000 1.029 38 D HN 0.242 nan 8.370 nan 0.000 0.515 39 V N -0.925 118.951 119.914 -0.063 0.000 2.841 39 V HA 0.813 4.933 4.120 -0.001 0.000 0.310 39 V C -0.268 175.765 176.094 -0.102 0.000 1.090 39 V CA -1.353 60.902 62.300 -0.076 0.000 0.930 39 V CB 1.795 33.568 31.823 -0.082 0.000 1.014 39 V HN 0.334 nan 8.190 nan 0.000 0.425 40 A N 2.269 125.031 122.820 -0.096 0.000 2.396 40 A HA 0.426 4.745 4.320 -0.001 0.000 0.279 40 A C 0.876 178.364 177.584 -0.159 0.000 1.165 40 A CA -0.010 51.962 52.037 -0.108 0.000 0.824 40 A CB -0.039 18.911 19.000 -0.084 0.000 1.100 40 A HN 1.056 nan 8.150 nan 0.000 0.516 41 E N 1.569 121.633 120.200 -0.227 0.000 2.077 41 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 41 E C 1.141 177.580 176.600 -0.267 0.000 0.989 41 E CA 1.578 57.729 56.400 -0.415 0.000 0.800 41 E CB 0.067 29.469 29.700 -0.498 0.000 0.746 41 E HN 0.953 nan 8.360 nan 0.000 0.452 42 D N 0.457 120.790 120.400 -0.112 0.000 2.219 42 D HA -0.172 4.468 4.640 -0.001 0.000 0.205 42 D C 1.841 178.172 176.300 0.052 0.000 0.970 42 D CA 0.804 54.806 54.000 0.004 0.000 0.851 42 D CB -0.451 40.354 40.800 0.009 0.000 0.943 42 D HN 0.273 nan 8.370 nan 0.000 0.488 43 I N 0.450 121.014 120.570 -0.009 0.000 2.133 43 I HA -0.238 3.932 4.170 -0.001 0.000 0.238 43 I C 2.447 178.622 176.117 0.096 0.000 1.074 43 I CA 0.742 62.051 61.300 0.015 0.000 1.342 43 I CB -0.189 37.783 38.000 -0.045 0.000 1.053 43 I HN -0.078 nan 8.210 nan 0.000 0.404 44 V N 1.502 121.437 119.914 0.035 0.000 2.317 44 V HA -0.374 3.746 4.120 -0.001 0.000 0.251 44 V C 2.979 179.171 176.094 0.163 0.000 1.065 44 V CA 2.699 65.044 62.300 0.074 0.000 1.049 44 V CB -1.590 30.253 31.823 0.033 0.000 0.651 44 V HN 0.570 nan 8.190 nan 0.000 0.450 45 K N -0.250 120.291 120.400 0.234 0.000 2.025 45 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 45 K C 2.015 178.707 176.600 0.153 0.000 1.049 45 K CA 1.800 58.245 56.287 0.264 0.000 0.933 45 K CB -1.165 31.542 32.500 0.345 0.000 0.714 45 K HN 0.495 nan 8.250 nan 0.000 0.438 46 F N 1.444 121.413 119.950 0.032 0.000 2.095 46 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 46 F C 2.581 178.367 175.800 -0.023 0.000 1.104 46 F CA 1.821 59.825 58.000 0.006 0.000 1.232 46 F CB -0.228 38.774 39.000 0.003 0.000 0.987 46 F HN 0.248 nan 8.300 nan 0.000 0.475 47 A N -0.020 122.941 122.820 0.235 0.000 1.969 47 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 47 A C 2.241 179.761 177.584 -0.106 0.000 1.169 47 A CA 1.615 53.707 52.037 0.091 0.000 0.635 47 A CB -0.693 18.364 19.000 0.095 0.000 0.810 47 A HN 0.541 nan 8.150 nan 0.000 0.445 48 M N -0.879 118.622 119.600 -0.165 0.000 2.156 48 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 48 M C 1.992 177.954 176.300 -0.563 0.000 1.067 48 M CA 1.445 56.471 55.300 -0.456 0.000 1.131 48 M CB -0.256 32.103 32.600 -0.402 0.000 1.368 48 M HN 0.485 nan 8.290 nan 0.000 0.416 49 E N -0.290 119.748 120.200 -0.270 0.000 2.110 49 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 49 E C 2.148 178.660 176.600 -0.147 0.000 0.988 49 E CA 0.846 57.161 56.400 -0.142 0.000 0.804 49 E CB -0.060 29.546 29.700 -0.157 0.000 0.745 49 E HN 0.442 nan 8.360 nan 0.000 0.458 50 Q N 0.415 120.073 119.800 -0.238 0.000 2.079 50 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 50 Q C 2.304 178.255 176.000 -0.081 0.000 0.974 50 Q CA 0.947 56.646 55.803 -0.174 0.000 0.840 50 Q CB -0.117 28.512 28.738 -0.181 0.000 0.898 50 Q HN 0.366 nan 8.270 nan 0.000 0.430 51 L N -0.742 120.407 121.223 -0.122 0.000 2.376 51 L HA -0.041 4.299 4.340 -0.001 0.000 0.219 51 L C 1.899 178.829 176.870 0.100 0.000 1.133 51 L CA 0.590 55.392 54.840 -0.064 0.000 0.816 51 L CB -0.272 41.697 42.059 -0.150 0.000 0.933 51 L HN 0.167 nan 8.230 nan 0.000 0.449 52 F N 0.057 119.986 119.950 -0.035 0.000 2.698 52 F HA 0.182 4.709 4.527 -0.000 0.000 0.295 52 F C 1.675 177.454 175.800 -0.035 0.000 1.124 52 F CA -0.705 57.276 58.000 -0.031 0.000 1.426 52 F CB 0.163 39.141 39.000 -0.036 0.000 1.120 52 F HN -0.041 nan 8.300 nan 0.000 0.583 53 A N 0.746 123.650 122.820 0.140 0.000 2.548 53 A HA 0.327 4.647 4.320 -0.001 0.000 0.247 53 A C 1.359 178.970 177.584 0.045 0.000 1.067 53 A CA 0.960 53.032 52.037 0.058 0.000 0.757 53 A CB -0.723 18.283 19.000 0.010 0.000 0.996 53 A HN 0.759 nan 8.150 nan 0.000 0.504 54 G N 1.942 110.758 108.800 0.026 0.000 2.225 54 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 54 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 54 G C 0.698 175.604 174.900 0.011 0.000 0.988 54 G CA 1.262 46.371 45.100 0.015 0.000 0.625 54 G HN 2.037 nan 8.290 nan 0.000 0.527 55 T N -1.186 113.378 114.554 0.018 0.000 2.880 55 T HA 0.644 4.994 4.350 -0.001 0.000 0.279 55 T C 2.004 176.675 174.700 -0.050 0.000 0.990 55 T CA -0.081 62.017 62.100 -0.003 0.000 0.938 55 T CB 1.134 70.017 68.868 0.024 0.000 1.206 55 T HN 0.971 nan 8.240 nan 0.000 0.573 56 I N -1.783 118.742 120.570 -0.075 0.000 3.176 56 I HA 0.295 4.465 4.170 -0.001 0.000 0.275 56 I C 1.993 178.006 176.117 -0.173 0.000 1.298 56 I CA 0.549 61.790 61.300 -0.098 0.000 1.445 56 I CB -0.564 37.388 38.000 -0.080 0.000 1.075 56 I HN 0.603 nan 8.210 nan 0.000 0.482 57 A N 1.044 123.688 122.820 -0.293 0.000 2.308 57 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 57 A C 1.053 178.370 177.584 -0.445 0.000 1.216 57 A CA -0.262 51.436 52.037 -0.564 0.000 0.864 57 A CB -0.425 17.826 19.000 -1.249 0.000 0.902 57 A HN 0.600 nan 8.150 nan 0.000 0.499 58 E N 0.076 120.165 120.200 -0.184 0.000 2.502 58 E HA 0.240 4.589 4.350 -0.001 0.000 0.261 58 E C 1.105 177.681 176.600 -0.041 0.000 0.974 58 E CA 0.760 57.136 56.400 -0.039 0.000 0.936 58 E CB -0.066 29.626 29.700 -0.013 0.000 0.926 58 E HN 0.795 nan 8.360 nan 0.000 0.459 59 G N 2.548 111.357 108.800 0.016 0.000 2.198 59 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 59 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 59 G C 0.122 175.018 174.900 -0.008 0.000 1.025 59 G CA 0.138 45.242 45.100 0.008 0.000 0.769 59 G HN 0.829 nan 8.290 nan 0.000 0.507 60 A N -0.385 122.428 122.820 -0.012 0.000 2.320 60 A HA 0.784 5.103 4.320 -0.001 0.000 0.287 60 A C 0.632 178.224 177.584 0.012 0.000 1.181 60 A CA 1.027 53.041 52.037 -0.038 0.000 0.831 60 A CB 0.304 19.223 19.000 -0.135 0.000 1.102 60 A HN 1.923 nan 8.150 nan 0.000 0.513 61 E N 2.231 122.423 120.200 -0.013 0.000 2.417 61 E HA 0.395 4.744 4.350 -0.001 0.000 0.261 61 E C -0.434 176.144 176.600 -0.037 0.000 1.000 61 E CA 0.195 56.586 56.400 -0.015 0.000 0.919 61 E CB -0.114 29.571 29.700 -0.024 0.000 0.955 61 E HN 0.608 nan 8.360 nan 0.000 0.455 62 I N 2.935 123.471 120.570 -0.057 0.000 2.428 62 I HA 0.222 4.391 4.170 -0.001 0.000 0.279 62 I C 0.366 176.312 176.117 -0.285 0.000 1.040 62 I CA -0.429 60.765 61.300 -0.176 0.000 1.171 62 I CB 1.330 39.216 38.000 -0.190 0.000 1.312 62 I HN 0.722 nan 8.210 nan 0.000 0.470 63 E N 5.831 125.873 120.200 -0.264 0.000 2.301 63 E HA 0.399 4.749 4.350 -0.001 0.000 0.275 63 E C -1.506 174.891 176.600 -0.339 0.000 1.030 63 E CA -0.468 55.812 56.400 -0.200 0.000 0.852 63 E CB 1.087 30.729 29.700 -0.096 0.000 1.060 63 E HN 0.288 nan 8.360 nan 0.000 0.401 64 F N 2.850 122.799 119.950 -0.002 0.000 2.458 64 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 64 F C -0.439 175.355 175.800 -0.011 0.000 1.114 64 F CA -0.681 57.315 58.000 -0.006 0.000 0.987 64 F CB 1.918 40.915 39.000 -0.004 0.000 1.130 64 F HN 0.155 nan 8.300 nan 0.000 0.458 65 V N 2.476 122.504 119.914 0.190 0.000 2.531 65 V HA 0.330 4.450 4.120 -0.001 0.000 0.301 65 V C -0.299 175.841 176.094 0.077 0.000 1.034 65 V CA -1.134 61.222 62.300 0.094 0.000 0.865 65 V CB 1.643 33.490 31.823 0.040 0.000 0.995 65 V HN 0.730 nan 8.190 nan 0.000 0.424 66 E N 3.148 123.373 120.200 0.043 0.000 2.331 66 E HA 0.280 4.630 4.350 -0.001 0.000 0.272 66 E C -0.463 176.132 176.600 -0.007 0.000 1.036 66 E CA -0.399 56.009 56.400 0.013 0.000 0.864 66 E CB 1.115 30.816 29.700 0.001 0.000 1.035 66 E HN 0.793 nan 8.360 nan 0.000 0.408 67 E N 4.267 124.452 120.200 -0.025 0.000 2.101 67 E HA 0.105 4.455 4.350 -0.001 0.000 0.260 67 E C -0.775 175.780 176.600 -0.076 0.000 0.897 67 E CA -0.409 55.962 56.400 -0.048 0.000 0.744 67 E CB 0.672 30.341 29.700 -0.052 0.000 1.140 67 E HN 0.498 nan 8.360 nan 0.000 0.419 68 E N 1.314 121.467 120.200 -0.078 0.000 2.485 68 E HA 0.041 4.391 4.350 -0.001 0.000 0.266 68 E C -0.293 176.198 176.600 -0.182 0.000 1.137 68 E CA 0.265 56.603 56.400 -0.102 0.000 1.010 68 E CB 0.408 30.056 29.700 -0.086 0.000 0.986 68 E HN 0.503 nan 8.360 nan 0.000 0.460 69 A N 1.240 123.914 122.820 -0.243 0.000 2.306 69 A HA 0.502 4.822 4.320 -0.001 0.000 0.314 69 A C -0.793 176.394 177.584 -0.662 0.000 1.164 69 A CA -0.580 51.160 52.037 -0.496 0.000 0.822 69 A CB 0.990 19.677 19.000 -0.523 0.000 1.130 69 A HN 0.262 nan 8.150 nan 0.000 0.496 70 V N 2.915 122.303 119.914 -0.877 0.000 2.567 70 V HA 0.414 4.534 4.120 -0.001 0.000 0.298 70 V C -1.318 174.215 176.094 -0.936 0.000 1.047 70 V CA -0.232 61.623 62.300 -0.742 0.000 0.880 70 V CB 1.016 32.603 31.823 -0.392 0.000 1.009 70 V HN 0.751 nan 8.190 nan 0.000 0.429 71 F N 2.941 122.430 119.950 -0.768 0.000 2.432 71 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 71 F C 0.249 175.603 175.800 -0.743 0.000 1.076 71 F CA -0.836 56.624 58.000 -0.900 0.000 1.018 71 F CB 1.559 39.668 39.000 -1.485 0.000 1.201 71 F HN 0.275 nan 8.300 nan 0.000 0.489 72 K N 1.850 122.138 120.400 -0.187 0.000 2.559 72 K HA 0.391 4.711 4.320 -0.001 0.000 0.249 72 K C -1.298 175.404 176.600 0.170 0.000 0.958 72 K CA -0.561 55.734 56.287 0.014 0.000 0.901 72 K CB 1.222 33.722 32.500 0.000 0.000 1.124 72 K HN 0.883 nan 8.250 nan 0.000 0.437 73 C N 6.297 125.832 119.300 0.392 0.000 2.677 73 C HA 0.112 4.572 4.460 -0.001 0.000 0.398 73 C C 0.941 176.058 174.990 0.211 0.000 1.378 73 C CA -0.366 58.877 59.018 0.375 0.000 1.543 73 C CB -1.158 26.837 27.740 0.425 0.000 2.356 73 C HN 0.871 nan 8.230 nan 0.000 0.609 74 R N 4.498 125.089 120.500 0.153 0.000 4.680 74 R HA 0.179 4.519 4.340 -0.001 0.000 0.222 74 R C 0.407 176.761 176.300 0.090 0.000 1.803 74 R CA 0.418 56.580 56.100 0.104 0.000 1.560 74 R CB -0.597 29.750 30.300 0.077 0.000 1.412 74 R HN 0.940 nan 8.270 nan 0.000 0.815 75 N N -0.183 118.576 118.700 0.099 0.000 2.065 75 N HA -0.084 4.656 4.740 -0.001 0.000 0.266 75 N C 0.768 176.320 175.510 0.070 0.000 1.109 75 N CA 0.166 53.260 53.050 0.073 0.000 0.763 75 N CB 0.612 39.138 38.487 0.066 0.000 1.660 75 N HN 0.465 nan 8.380 nan 0.000 0.603 76 C N -0.609 118.751 119.300 0.100 0.000 3.657 76 C HA 0.517 4.976 4.460 -0.001 0.000 0.291 76 C C 0.667 175.739 174.990 0.136 0.000 1.572 76 C CA -0.304 58.768 59.018 0.090 0.000 1.818 76 C CB -0.797 26.983 27.740 0.066 0.000 2.903 76 C HN 0.551 nan 8.230 nan 0.000 0.632 77 N N 0.189 118.983 118.700 0.158 0.000 2.714 77 N HA -0.261 4.478 4.740 -0.001 0.000 0.250 77 N C -0.707 174.958 175.510 0.257 0.000 1.117 77 N CA 0.841 53.992 53.050 0.168 0.000 0.719 77 N CB -1.252 37.304 38.487 0.116 0.000 1.081 77 N HN 0.885 nan 8.380 nan 0.000 0.557 78 Y N 1.547 121.944 120.300 0.161 0.000 2.327 78 Y HA 0.432 4.981 4.550 -0.001 0.000 0.336 78 Y C 0.299 176.426 175.900 0.379 0.000 1.035 78 Y CA -0.657 57.568 58.100 0.208 0.000 1.165 78 Y CB 0.640 39.187 38.460 0.145 0.000 1.181 78 Y HN 0.012 nan 8.280 nan 0.000 0.494 79 E N 6.166 126.353 120.200 -0.022 0.000 2.216 79 E HA 0.349 4.699 4.350 -0.001 0.000 0.279 79 E C -1.593 174.820 176.600 -0.312 0.000 0.997 79 E CA -0.539 55.793 56.400 -0.114 0.000 0.817 79 E CB 1.293 30.962 29.700 -0.052 0.000 1.096 79 E HN 0.695 nan 8.360 nan 0.000 0.393 80 W N 1.945 123.018 121.300 -0.380 0.000 3.296 80 W HA 0.450 5.109 4.660 -0.001 0.000 0.314 80 W C -1.625 174.876 176.519 -0.031 0.000 1.238 80 W CA -0.937 56.241 57.345 -0.279 0.000 1.193 80 W CB 0.599 29.845 29.460 -0.357 0.000 1.383 80 W HN 0.129 nan 8.180 nan 0.000 0.545 81 K N 3.563 124.008 120.400 0.075 0.000 2.159 81 K HA 0.325 4.645 4.320 -0.001 0.000 0.266 81 K C 0.838 177.539 176.600 0.169 0.000 0.975 81 K CA -0.841 55.444 56.287 -0.003 0.000 0.865 81 K CB 2.436 34.926 32.500 -0.016 0.000 1.087 81 K HN 0.705 nan 8.250 nan 0.000 0.446 82 L N 2.973 124.303 121.223 0.177 0.000 2.103 82 L HA -0.360 3.980 4.340 -0.001 0.000 0.215 82 L C 2.608 179.587 176.870 0.181 0.000 1.080 82 L CA 2.175 57.174 54.840 0.266 0.000 0.764 82 L CB -0.481 41.717 42.059 0.232 0.000 0.890 82 L HN 0.862 nan 8.230 nan 0.000 0.435 83 K N -0.441 120.028 120.400 0.115 0.000 2.520 83 K HA -0.210 4.110 4.320 -0.001 0.000 0.197 83 K C 1.751 178.411 176.600 0.100 0.000 1.043 83 K CA 1.716 58.055 56.287 0.087 0.000 0.944 83 K CB -0.571 31.962 32.500 0.055 0.000 0.770 83 K HN 0.565 nan 8.250 nan 0.000 0.480 84 E N -0.983 119.304 120.200 0.146 0.000 2.415 84 E HA 0.108 4.458 4.350 -0.001 0.000 0.197 84 E C 1.780 178.457 176.600 0.128 0.000 1.007 84 E CA 0.859 57.343 56.400 0.139 0.000 0.890 84 E CB 0.411 30.218 29.700 0.178 0.000 0.891 84 E HN 0.368 nan 8.360 nan 0.000 0.496 85 V N 0.377 120.386 119.914 0.158 0.000 3.431 85 V HA 0.080 4.200 4.120 -0.001 0.000 0.253 85 V C 2.212 178.355 176.094 0.083 0.000 1.184 85 V CA 1.479 63.846 62.300 0.111 0.000 1.104 85 V CB -0.292 31.621 31.823 0.150 0.000 0.799 85 V HN 0.127 nan 8.190 nan 0.000 0.462 86 K N -0.446 120.011 120.400 0.094 0.000 2.005 86 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 86 K C 1.883 178.514 176.600 0.052 0.000 1.044 86 K CA 1.471 57.800 56.287 0.070 0.000 0.942 86 K CB -1.029 31.516 32.500 0.075 0.000 0.727 86 K HN 0.538 nan 8.250 nan 0.000 0.439 87 D N 0.084 120.516 120.400 0.052 0.000 2.354 87 D HA -0.085 4.555 4.640 -0.001 0.000 0.216 87 D C 1.688 178.000 176.300 0.020 0.000 0.970 87 D CA 0.919 54.940 54.000 0.035 0.000 0.905 87 D CB 0.174 40.996 40.800 0.037 0.000 0.903 87 D HN 0.521 nan 8.370 nan 0.000 0.508 88 K N -0.885 119.529 120.400 0.025 0.000 2.166 88 K HA -0.034 4.285 4.320 -0.001 0.000 0.201 88 K C 2.354 178.952 176.600 -0.003 0.000 1.052 88 K CA 0.620 56.912 56.287 0.008 0.000 0.969 88 K CB -0.097 32.410 32.500 0.012 0.000 0.761 88 K HN 0.154 nan 8.250 nan 0.000 0.459 89 F N 1.858 121.812 119.950 0.007 0.000 2.171 89 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 89 F C 1.817 177.611 175.800 -0.010 0.000 1.090 89 F CA 1.948 59.950 58.000 0.003 0.000 1.293 89 F CB -0.918 38.093 39.000 0.018 0.000 1.013 89 F HN 0.045 nan 8.300 nan 0.000 0.486 90 D N 0.032 120.429 120.400 -0.005 0.000 2.104 90 D HA -0.026 4.614 4.640 -0.001 0.000 0.194 90 D C 2.227 178.477 176.300 -0.084 0.000 0.994 90 D CA 2.026 56.011 54.000 -0.024 0.000 0.830 90 D CB -0.931 39.868 40.800 -0.002 0.000 0.959 90 D HN 0.571 nan 8.370 nan 0.000 0.452 91 E N 0.465 120.626 120.200 -0.066 0.000 2.208 91 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 91 E C 2.156 178.693 176.600 -0.104 0.000 0.988 91 E CA 1.676 58.023 56.400 -0.088 0.000 0.828 91 E CB -1.057 28.613 29.700 -0.050 0.000 0.763 91 E HN 0.429 nan 8.360 nan 0.000 0.478 92 R N 0.018 120.471 120.500 -0.077 0.000 2.280 92 R HA 0.499 4.838 4.340 -0.001 0.000 0.195 92 R C 2.136 178.389 176.300 -0.078 0.000 0.935 92 R CA 0.800 56.860 56.100 -0.067 0.000 1.033 92 R CB -0.581 29.697 30.300 -0.037 0.000 0.964 92 R HN 0.556 nan 8.270 nan 0.000 0.489 93 I N 0.141 120.648 120.570 -0.105 0.000 3.265 93 I HA 0.053 4.223 4.170 -0.001 0.000 0.282 93 I C 2.975 178.922 176.117 -0.284 0.000 1.207 93 I CA 0.987 62.234 61.300 -0.088 0.000 1.449 93 I CB 0.452 38.446 38.000 -0.010 0.000 1.121 93 I HN 0.394 nan 8.210 nan 0.000 0.442 94 K N 1.090 121.174 120.400 -0.527 0.000 2.296 94 K HA -0.000 4.320 4.320 -0.001 0.000 0.200 94 K C 1.986 178.210 176.600 -0.626 0.000 1.048 94 K CA 1.388 56.990 56.287 -1.142 0.000 0.966 94 K CB -1.291 30.727 32.500 -0.803 0.000 0.754 94 K HN 0.507 nan 8.250 nan 0.000 0.466 95 E N 1.322 121.353 120.200 -0.283 0.000 2.046 95 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 95 E C 1.129 177.706 176.600 -0.038 0.000 0.982 95 E CA 0.441 56.767 56.400 -0.123 0.000 0.800 95 E CB -0.664 28.988 29.700 -0.079 0.000 0.756 95 E HN 0.668 nan 8.360 nan 0.000 0.449 96 D N -0.743 119.649 120.400 -0.014 0.000 2.622 96 D HA -0.067 4.573 4.640 -0.001 0.000 0.227 96 D C 1.147 177.514 176.300 0.112 0.000 1.159 96 D CA 0.248 54.282 54.000 0.056 0.000 0.865 96 D CB 0.288 41.138 40.800 0.084 0.000 1.207 96 D HN 0.296 nan 8.370 nan 0.000 0.492 97 I N 2.207 122.832 120.570 0.091 0.000 2.202 97 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 97 I C 2.462 178.654 176.117 0.125 0.000 1.091 97 I CA 1.587 62.946 61.300 0.098 0.000 1.368 97 I CB -0.635 37.403 38.000 0.063 0.000 1.058 97 I HN 0.669 nan 8.210 nan 0.000 0.410 98 H N 0.058 119.196 119.070 0.113 0.000 2.566 98 H HA -0.214 4.342 4.556 -0.001 0.000 0.285 98 H C 1.755 177.172 175.328 0.149 0.000 1.041 98 H CA 1.417 57.529 56.048 0.105 0.000 1.207 98 H CB -1.078 28.733 29.762 0.082 0.000 1.353 98 H HN 0.479 nan 8.280 nan 0.000 0.604 99 F N 0.463 120.439 119.950 0.043 0.000 2.025 99 F HA -0.023 4.504 4.527 -0.001 0.000 0.291 99 F C 2.382 178.226 175.800 0.073 0.000 1.150 99 F CA 1.670 59.705 58.000 0.058 0.000 1.166 99 F CB -0.387 38.643 39.000 0.050 0.000 0.995 99 F HN 0.255 nan 8.300 nan 0.000 0.474 100 I N 1.553 122.111 120.570 -0.021 0.000 2.300 100 I HA -0.253 3.917 4.170 -0.001 0.000 0.252 100 I C -0.820 175.227 176.117 -0.117 0.000 1.119 100 I CA 1.376 62.582 61.300 -0.157 0.000 1.384 100 I CB -1.657 36.393 38.000 0.084 0.000 1.062 100 I HN 0.287 nan 8.210 nan 0.000 0.426 101 P HA -0.059 nan 4.420 nan 0.000 0.234 101 P C 1.278 178.570 177.300 -0.015 0.000 1.175 101 P CA 1.149 64.246 63.100 -0.005 0.000 0.801 101 P CB 0.162 31.876 31.700 0.023 0.000 0.891 102 E N -0.443 119.732 120.200 -0.041 0.000 2.385 102 E HA 0.003 4.352 4.350 -0.001 0.000 0.194 102 E C 1.902 178.466 176.600 -0.060 0.000 1.013 102 E CA 0.090 56.470 56.400 -0.034 0.000 0.866 102 E CB -0.179 29.520 29.700 -0.002 0.000 0.832 102 E HN -0.112 nan 8.360 nan 0.000 0.500 103 V N -0.026 119.805 119.914 -0.137 0.000 2.427 103 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 103 V C 2.076 178.296 176.094 0.210 0.000 1.051 103 V CA 1.182 63.493 62.300 0.019 0.000 1.048 103 V CB -0.080 31.517 31.823 -0.377 0.000 0.666 103 V HN 0.178 nan 8.190 nan 0.000 0.456 104 V N 0.210 120.163 119.914 0.065 0.000 2.307 104 V HA -0.287 3.833 4.120 -0.001 0.000 0.245 104 V C 2.814 178.948 176.094 0.068 0.000 1.045 104 V CA 2.723 65.091 62.300 0.113 0.000 1.024 104 V CB -1.423 30.474 31.823 0.123 0.000 0.651 104 V HN 0.829 nan 8.190 nan 0.000 0.449 105 H N -1.144 117.941 119.070 0.025 0.000 2.456 105 H HA 0.216 4.771 4.556 -0.001 0.000 0.296 105 H C 2.219 177.476 175.328 -0.119 0.000 1.079 105 H CA 2.009 58.045 56.048 -0.020 0.000 1.322 105 H CB -0.310 29.444 29.762 -0.013 0.000 1.388 105 H HN 0.554 nan 8.280 nan 0.000 0.538 106 A N -1.186 121.516 122.820 -0.198 0.000 2.030 106 A HA 0.355 4.675 4.320 -0.001 0.000 0.215 106 A C 1.868 179.063 177.584 -0.648 0.000 1.164 106 A CA 1.112 52.875 52.037 -0.456 0.000 0.697 106 A CB -0.100 18.517 19.000 -0.638 0.000 0.827 106 A HN 0.540 nan 8.150 nan 0.000 0.457 107 F N -0.966 118.925 119.950 -0.099 0.000 2.536 107 F HA 0.308 4.835 4.527 -0.000 0.000 0.278 107 F C 1.700 177.443 175.800 -0.096 0.000 0.945 107 F CA 0.664 58.608 58.000 -0.095 0.000 1.244 107 F CB -0.109 38.862 39.000 -0.047 0.000 1.118 107 F HN 0.003 nan 8.300 nan 0.000 0.725 108 L N 0.673 121.973 121.223 0.128 0.000 2.480 108 L HA 0.814 5.154 4.340 -0.001 0.000 0.243 108 L C 0.094 176.713 176.870 -0.420 0.000 1.315 108 L CA 0.244 55.109 54.840 0.042 0.000 1.231 108 L CB -1.907 40.203 42.059 0.084 0.000 1.444 108 L HN 0.278 nan 8.230 nan 0.000 0.409 109 A N 0.000 122.663 122.820 -0.261 0.000 2.601 109 A HA 0.707 5.027 4.320 -0.001 0.000 0.291 109 A C -0.814 176.647 177.584 -0.205 0.000 1.075 109 A CA 0.047 51.916 52.037 -0.281 0.000 0.671 109 A CB 0.960 19.829 19.000 -0.217 0.000 1.277 109 A HN 1.505 nan 8.150 nan 0.000 0.417 110 C N 1.814 121.039 119.300 -0.125 0.000 2.319 110 C HA 0.714 5.174 4.460 -0.001 0.000 0.323 110 C C -1.551 173.382 174.990 -0.096 0.000 1.277 110 C CA -1.616 57.328 59.018 -0.123 0.000 1.517 110 C CB 0.799 28.512 27.740 -0.046 0.000 2.206 110 C HN 0.654 nan 8.230 nan 0.000 0.486 111 P HA -0.071 nan 4.420 nan 0.000 0.218 111 P C 1.630 178.896 177.300 -0.058 0.000 1.146 111 P CA 2.349 65.395 63.100 -0.090 0.000 0.813 111 P CB 0.170 31.810 31.700 -0.100 0.000 0.778 112 K N -0.590 119.780 120.400 -0.050 0.000 2.057 112 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 112 K C 2.086 178.676 176.600 -0.016 0.000 1.050 112 K CA 2.040 58.309 56.287 -0.030 0.000 0.935 112 K CB -1.726 30.760 32.500 -0.024 0.000 0.715 112 K HN 0.493 nan 8.250 nan 0.000 0.439 113 C N -5.569 113.726 119.300 -0.010 0.000 2.857 113 C HA 0.752 5.212 4.460 -0.001 0.000 0.328 113 C C 2.174 177.171 174.990 0.011 0.000 1.957 113 C CA 0.855 59.876 59.018 0.005 0.000 2.134 113 C CB 1.062 28.812 27.740 0.017 0.000 1.814 113 C HN 0.762 nan 8.230 nan 0.000 0.703 114 G N 0.516 109.328 108.800 0.020 0.000 4.444 114 G HA2 0.319 4.279 3.960 -0.001 0.000 0.158 114 G HA3 0.319 4.279 3.960 -0.001 0.000 0.158 114 G C 0.382 175.325 174.900 0.072 0.000 1.789 114 G CA 1.098 46.222 45.100 0.040 0.000 0.886 114 G HN 1.933 nan 8.290 nan 0.000 0.284 115 S N -0.432 115.330 115.700 0.103 0.000 2.759 115 S HA -0.271 4.198 4.470 -0.001 0.000 0.634 115 S C 0.504 175.246 174.600 0.238 0.000 3.195 115 S CA 2.476 60.761 58.200 0.142 0.000 3.412 115 S CB -0.982 62.283 63.200 0.108 0.000 0.333 115 S HN 2.021 nan 8.310 nan 0.000 1.789 116 H N -0.711 118.429 119.070 0.117 0.000 3.126 116 H HA 0.222 4.778 4.556 -0.001 0.000 0.226 116 H C -1.117 174.275 175.328 0.107 0.000 1.069 116 H CA 0.413 56.545 56.048 0.140 0.000 1.015 116 H CB 0.077 29.883 29.762 0.074 0.000 1.606 116 H HN 0.694 nan 8.280 nan 0.000 0.740 117 D N 1.349 121.858 120.400 0.182 0.000 2.458 117 D HA 0.269 4.908 4.640 -0.001 0.000 0.258 117 D C -0.540 175.818 176.300 0.097 0.000 1.134 117 D CA -0.720 53.314 54.000 0.057 0.000 0.915 117 D CB -0.170 40.658 40.800 0.047 0.000 1.028 117 D HN 0.147 nan 8.370 nan 0.000 0.508 118 F N 0.224 120.184 119.950 0.016 0.000 2.618 118 F HA 0.732 5.258 4.527 -0.001 0.000 0.332 118 F C -0.439 175.366 175.800 0.010 0.000 1.061 118 F CA -1.327 56.677 58.000 0.007 0.000 0.974 118 F CB 1.268 40.266 39.000 -0.005 0.000 1.310 118 F HN 0.091 nan 8.300 nan 0.000 0.491 119 E N 0.912 121.234 120.200 0.205 0.000 2.227 119 E HA 0.619 4.969 4.350 -0.001 0.000 0.268 119 E C -1.769 174.963 176.600 0.219 0.000 0.907 119 E CA -1.104 55.347 56.400 0.085 0.000 0.786 119 E CB 2.469 32.202 29.700 0.055 0.000 1.191 119 E HN 0.643 nan 8.360 nan 0.000 0.411 120 V N 4.298 124.291 119.914 0.132 0.000 2.427 120 V HA 0.136 4.256 4.120 -0.001 0.000 0.286 120 V C 0.854 177.001 176.094 0.088 0.000 1.034 120 V CA -0.306 62.088 62.300 0.156 0.000 0.893 120 V CB 1.280 33.188 31.823 0.141 0.000 0.982 120 V HN 0.673 nan 8.190 nan 0.000 0.452 121 V N 4.020 123.983 119.914 0.082 0.000 2.523 121 V HA 0.153 4.273 4.120 -0.001 0.000 0.226 121 V C 0.591 176.711 176.094 0.044 0.000 1.107 121 V CA 0.517 62.847 62.300 0.049 0.000 1.121 121 V CB -0.057 31.791 31.823 0.042 0.000 0.753 121 V HN 0.785 nan 8.190 nan 0.000 0.497 122 K N 0.370 120.801 120.400 0.052 0.000 2.263 122 K HA 0.619 4.939 4.320 -0.001 0.000 0.272 122 K C 0.154 176.800 176.600 0.077 0.000 1.033 122 K CA 0.457 56.782 56.287 0.064 0.000 0.884 122 K CB 1.601 34.139 32.500 0.064 0.000 1.107 122 K HN 0.488 nan 8.250 nan 0.000 0.460 123 G N 2.073 110.926 108.800 0.088 0.000 3.206 123 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.111 123 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.111 123 G C -0.808 174.143 174.900 0.085 0.000 1.043 123 G CA -0.556 44.595 45.100 0.084 0.000 1.273 123 G HN 0.479 nan 8.290 nan 0.000 0.502 124 R N 1.971 122.516 120.500 0.076 0.000 2.679 124 R HA 0.482 4.822 4.340 -0.001 0.000 0.268 124 R C 0.317 176.669 176.300 0.086 0.000 1.044 124 R CA 1.317 57.457 56.100 0.067 0.000 1.105 124 R CB -0.251 30.080 30.300 0.051 0.000 0.989 124 R HN 2.058 nan 8.270 nan 0.000 0.447 125 G N 0.854 109.704 108.800 0.083 0.000 2.697 125 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.686 125 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.686 125 G C -1.529 173.455 174.900 0.140 0.000 1.179 125 G CA -0.404 44.764 45.100 0.114 0.000 0.765 125 G HN 0.595 nan 8.290 nan 0.000 0.649 126 V N 2.185 122.172 119.914 0.121 0.000 2.483 126 V HA 0.778 4.898 4.120 -0.001 0.000 0.297 126 V C -0.344 175.815 176.094 0.108 0.000 1.027 126 V CA -0.558 61.769 62.300 0.044 0.000 0.855 126 V CB 1.325 33.148 31.823 -0.000 0.000 0.995 126 V HN 1.468 nan 8.190 nan 0.000 0.424 127 Y N 2.312 122.619 120.300 0.012 0.000 2.457 127 Y HA 0.806 5.356 4.550 -0.001 0.000 0.343 127 Y C -0.591 175.316 175.900 0.011 0.000 0.994 127 Y CA -1.634 56.473 58.100 0.011 0.000 1.031 127 Y CB 1.356 39.823 38.460 0.011 0.000 1.246 127 Y HN 0.269 nan 8.280 nan 0.000 0.449 128 V N 3.925 123.891 119.914 0.087 0.000 2.434 128 V HA 0.172 4.292 4.120 -0.001 0.000 0.281 128 V C 1.062 177.219 176.094 0.105 0.000 1.005 128 V CA 0.972 63.291 62.300 0.032 0.000 1.089 128 V CB 0.062 31.913 31.823 0.046 0.000 0.978 128 V HN 1.096 nan 8.190 nan 0.000 0.474 129 A N 4.129 126.962 122.820 0.023 0.000 2.132 129 A HA 0.570 4.890 4.320 -0.001 0.000 0.213 129 A C 1.115 178.745 177.584 0.075 0.000 1.154 129 A CA 0.824 52.925 52.037 0.106 0.000 0.753 129 A CB 0.127 19.151 19.000 0.039 0.000 0.826 129 A HN 1.132 nan 8.150 nan 0.000 0.469 130 G N -0.887 107.937 108.800 0.039 0.000 2.752 130 G HA2 0.507 4.467 3.960 -0.001 0.000 0.298 130 G HA3 0.507 4.467 3.960 -0.001 0.000 0.298 130 G C -1.423 173.489 174.900 0.019 0.000 1.434 130 G CA -0.516 44.603 45.100 0.032 0.000 1.004 130 G HN 0.118 nan 8.290 nan 0.000 0.560 131 I N 1.380 121.962 120.570 0.019 0.000 2.468 131 I HA 0.378 4.548 4.170 -0.001 0.000 0.285 131 I C -0.120 176.003 176.117 0.011 0.000 1.039 131 I CA -0.767 60.541 61.300 0.013 0.000 1.074 131 I CB 2.353 40.362 38.000 0.015 0.000 1.228 131 I HN 0.360 nan 8.210 nan 0.000 0.436 132 K N 7.915 128.319 120.400 0.007 0.000 2.183 132 K HA 0.678 4.998 4.320 -0.001 0.000 0.274 132 K C -0.692 175.910 176.600 0.004 0.000 1.009 132 K CA -0.405 55.886 56.287 0.005 0.000 0.888 132 K CB 1.234 33.735 32.500 0.003 0.000 1.078 132 K HN 0.684 nan 8.250 nan 0.000 0.459 133 I N -1.148 119.425 120.570 0.004 0.000 3.516 133 I HA 0.605 4.775 4.170 -0.001 0.000 0.297 133 I C -1.185 174.933 176.117 0.001 0.000 1.139 133 I CA -1.030 60.272 61.300 0.003 0.000 1.020 133 I CB 2.106 40.109 38.000 0.004 0.000 1.341 133 I HN 0.573 nan 8.210 nan 0.000 0.490 134 E N 0.869 121.069 120.200 0.001 0.000 2.291 134 E HA 0.492 4.842 4.350 -0.001 0.000 0.276 134 E C -1.699 174.901 176.600 0.000 0.000 0.896 134 E CA -0.732 55.668 56.400 -0.000 0.000 0.774 134 E CB 2.490 32.189 29.700 -0.002 0.000 1.227 134 E HN 0.516 nan 8.360 nan 0.000 0.413 135 K N 1.428 121.829 120.400 0.000 0.000 2.395 135 K HA 0.632 4.952 4.320 -0.001 0.000 0.247 135 K C -0.785 175.815 176.600 0.000 0.000 0.973 135 K CA -0.538 55.750 56.287 0.001 0.000 0.828 135 K CB 1.966 34.467 32.500 0.002 0.000 1.272 135 K HN 0.436 nan 8.250 nan 0.000 0.439 136 E N 0.672 120.872 120.200 0.000 0.000 3.666 136 E HA 0.311 4.660 4.350 -0.001 0.000 0.230 136 E C -0.465 176.135 176.600 0.000 0.000 1.235 136 E CA -0.732 55.668 56.400 -0.000 0.000 1.096 136 E CB 1.215 30.915 29.700 -0.001 0.000 1.287 136 E HN 0.716 nan 8.360 nan 0.000 0.406 137 G N -0.146 108.654 108.800 0.000 0.000 2.372 137 G HA2 0.837 4.797 3.960 -0.001 0.000 0.323 137 G HA3 0.837 4.797 3.960 -0.001 0.000 0.323 137 G C 0.323 175.223 174.900 0.001 0.000 1.152 137 G CA -0.011 45.090 45.100 0.001 0.000 0.906 137 G HN 1.240 nan 8.290 nan 0.000 0.460 138 G N 0.000 108.800 108.800 0.000 0.000 5.446 138 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 138 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 138 G CA 0.000 45.100 45.100 0.000 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925