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 3kcn_1_B DATA FIRST_RESID 5 DATA SEQUENCE LNERILLVDD DYSLLNTLKR NLSFDFEVTT CESGPEALAC IKKSDPFSVI DATA SEQUENCE XVDXRXPGXE GTEVIQKARL ISPNSVYLXL TGNQDLTTAX EAVNEGQVFR DATA SEQUENCE FLNKPCQXSD IKAAINAGIK QYDLVTSKEE LLKKTFA 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.902 176.870 0.054 0.000 1.165 5 L CA 0.000 54.872 54.840 0.053 0.000 0.813 5 L CB 0.000 42.088 42.059 0.049 0.000 0.961 6 N N 3.670 122.416 118.700 0.076 0.000 2.416 6 N HA 0.112 4.853 4.740 0.002 0.000 0.271 6 N C -0.159 175.334 175.510 -0.029 0.000 1.245 6 N CA 0.466 53.523 53.050 0.011 0.000 0.940 6 N CB 0.581 39.059 38.487 -0.015 0.000 1.175 6 N HN 0.705 nan 8.380 nan 0.000 0.483 7 E N 2.732 122.933 120.200 0.002 0.000 2.736 7 E HA 0.154 4.505 4.350 0.002 0.000 0.208 7 E C -0.356 176.273 176.600 0.048 0.000 0.996 7 E CA -0.252 56.181 56.400 0.055 0.000 1.104 7 E CB 0.628 30.438 29.700 0.183 0.000 1.111 7 E HN 0.347 nan 8.360 nan 0.000 0.455 8 R N 1.966 122.455 120.500 -0.019 0.000 2.221 8 R HA 0.446 4.787 4.340 0.002 0.000 0.327 8 R C 0.106 176.495 176.300 0.148 0.000 1.033 8 R CA -0.250 55.885 56.100 0.058 0.000 0.887 8 R CB 0.859 31.130 30.300 -0.049 0.000 1.057 8 R HN 0.215 nan 8.270 nan 0.000 0.455 9 I N -0.009 120.649 120.570 0.148 0.000 2.785 9 I HA 0.560 4.731 4.170 0.002 0.000 0.302 9 I C -1.379 174.619 176.117 -0.199 0.000 1.069 9 I CA -1.448 59.827 61.300 -0.041 0.000 1.045 9 I CB 2.011 39.892 38.000 -0.198 0.000 1.236 9 I HN 0.331 nan 8.210 nan 0.000 0.429 10 L N 6.092 127.018 121.223 -0.495 0.000 2.349 10 L HA 0.624 4.965 4.340 0.002 0.000 0.278 10 L C -1.483 175.162 176.870 -0.375 0.000 0.996 10 L CA -0.434 53.989 54.840 -0.695 0.000 0.825 10 L CB 1.618 42.861 42.059 -1.360 0.000 1.243 10 L HN 0.641 nan 8.230 nan 0.000 0.412 11 L N 5.990 127.060 121.223 -0.256 0.000 2.296 11 L HA 0.702 5.043 4.340 0.002 0.000 0.286 11 L C -0.868 175.909 176.870 -0.155 0.000 1.023 11 L CA -0.935 53.805 54.840 -0.166 0.000 0.812 11 L CB 1.842 43.837 42.059 -0.106 0.000 1.223 11 L HN 0.309 nan 8.230 nan 0.000 0.421 12 V N 1.874 121.711 119.914 -0.129 0.000 2.409 12 V HA 0.537 4.658 4.120 0.002 0.000 0.290 12 V C -0.838 175.195 176.094 -0.101 0.000 1.017 12 V CA -0.393 61.837 62.300 -0.117 0.000 0.841 12 V CB 1.679 33.446 31.823 -0.094 0.000 1.003 12 V HN 0.730 nan 8.190 nan 0.000 0.426 13 D N 2.603 122.924 120.400 -0.132 0.000 2.803 13 D HA 0.180 4.821 4.640 0.002 0.000 0.218 13 D C 0.434 176.624 176.300 -0.183 0.000 1.245 13 D CA -0.380 53.546 54.000 -0.123 0.000 0.821 13 D CB 2.903 43.643 40.800 -0.099 0.000 1.626 13 D HN 0.447 nan 8.370 nan 0.000 0.487 14 D N 0.838 121.159 120.400 -0.132 0.000 2.149 14 D HA -0.199 4.442 4.640 0.002 0.000 0.194 14 D C 0.043 176.248 176.300 -0.158 0.000 1.001 14 D CA 1.255 55.181 54.000 -0.124 0.000 0.849 14 D CB 0.180 40.945 40.800 -0.058 0.000 0.939 14 D HN 0.427 nan 8.370 nan 0.000 0.449 15 D N -1.188 119.138 120.400 -0.125 0.000 2.359 15 D HA 0.017 4.658 4.640 0.002 0.000 0.230 15 D C 0.388 176.646 176.300 -0.069 0.000 1.118 15 D CA -0.391 53.575 54.000 -0.056 0.000 0.844 15 D CB 0.083 40.875 40.800 -0.014 0.000 1.059 15 D HN 0.102 nan 8.370 nan 0.000 0.493 16 Y N 2.251 122.553 120.300 0.003 0.000 2.293 16 Y HA -0.166 4.385 4.550 0.002 0.000 0.291 16 Y C 2.663 178.567 175.900 0.006 0.000 1.137 16 Y CA 1.323 59.426 58.100 0.004 0.000 1.202 16 Y CB -0.063 38.400 38.460 0.005 0.000 0.990 16 Y HN 0.488 nan 8.280 nan 0.000 0.537 17 S N 0.090 115.878 115.700 0.148 0.000 2.374 17 S HA -0.212 4.259 4.470 0.002 0.000 0.227 17 S C 2.021 176.655 174.600 0.056 0.000 1.037 17 S CA 1.556 59.808 58.200 0.087 0.000 1.024 17 S CB -0.534 62.704 63.200 0.062 0.000 0.861 17 S HN 0.398 nan 8.310 nan 0.000 0.456 18 L N 1.311 122.555 121.223 0.034 0.000 2.131 18 L HA 0.252 4.593 4.340 0.002 0.000 0.206 18 L C 2.125 179.000 176.870 0.010 0.000 1.087 18 L CA 1.358 56.207 54.840 0.015 0.000 0.767 18 L CB -0.678 41.381 42.059 -0.000 0.000 0.917 18 L HN 0.370 nan 8.230 nan 0.000 0.441 19 L N -0.327 120.893 121.223 -0.005 0.000 2.012 19 L HA -0.296 4.045 4.340 0.002 0.000 0.210 19 L C 2.196 179.091 176.870 0.042 0.000 1.073 19 L CA 2.154 56.991 54.840 -0.005 0.000 0.748 19 L CB -0.814 41.210 42.059 -0.058 0.000 0.891 19 L HN 0.454 nan 8.230 nan 0.000 0.431 20 N N -1.237 117.508 118.700 0.074 0.000 2.166 20 N HA -0.164 4.577 4.740 0.002 0.000 0.186 20 N C 1.631 177.173 175.510 0.053 0.000 1.019 20 N CA 1.625 54.719 53.050 0.073 0.000 0.856 20 N CB -0.104 38.431 38.487 0.080 0.000 0.993 20 N HN 0.303 nan 8.380 nan 0.000 0.426 21 T N 1.435 116.016 114.554 0.044 0.000 2.812 21 T HA 0.018 4.369 4.350 0.002 0.000 0.264 21 T C 2.012 176.736 174.700 0.040 0.000 1.042 21 T CA 0.639 62.761 62.100 0.037 0.000 1.140 21 T CB -0.152 68.733 68.868 0.029 0.000 0.870 21 T HN 0.130 nan 8.240 nan 0.000 0.445 22 L N 0.767 122.013 121.223 0.038 0.000 2.046 22 L HA -0.054 4.287 4.340 0.002 0.000 0.208 22 L C 2.734 179.641 176.870 0.061 0.000 1.077 22 L CA 1.334 56.201 54.840 0.045 0.000 0.747 22 L CB -0.523 41.553 42.059 0.028 0.000 0.896 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 K N 0.236 120.670 120.400 0.056 0.000 2.147 23 K HA -0.174 4.147 4.320 0.002 0.000 0.205 23 K C 2.335 178.982 176.600 0.077 0.000 1.049 23 K CA 1.066 57.394 56.287 0.068 0.000 0.936 23 K CB 0.072 32.608 32.500 0.061 0.000 0.722 23 K HN 0.183 nan 8.250 nan 0.000 0.446 24 R N 0.353 120.892 120.500 0.066 0.000 2.066 24 R HA -0.046 4.295 4.340 0.002 0.000 0.232 24 R C 1.925 178.268 176.300 0.073 0.000 1.131 24 R CA 1.400 57.538 56.100 0.064 0.000 0.955 24 R CB -0.134 30.194 30.300 0.046 0.000 0.851 24 R HN 0.358 nan 8.270 nan 0.000 0.432 25 N N 0.392 119.132 118.700 0.067 0.000 2.250 25 N HA -0.079 4.662 4.740 0.002 0.000 0.181 25 N C 1.880 177.455 175.510 0.108 0.000 1.017 25 N CA 0.866 53.955 53.050 0.065 0.000 0.866 25 N CB 0.065 38.580 38.487 0.046 0.000 0.985 25 N HN 0.199 nan 8.380 nan 0.000 0.429 26 L N 0.633 121.940 121.223 0.140 0.000 2.313 26 L HA 0.044 4.385 4.340 0.002 0.000 0.214 26 L C 2.042 179.021 176.870 0.182 0.000 1.119 26 L CA 0.396 55.371 54.840 0.224 0.000 0.809 26 L CB -0.170 42.068 42.059 0.298 0.000 0.933 26 L HN 0.008 nan 8.230 nan 0.000 0.449 27 S N -0.207 115.577 115.700 0.141 0.000 2.474 27 S HA -0.130 4.341 4.470 0.002 0.000 0.235 27 S C 1.686 176.322 174.600 0.060 0.000 0.997 27 S CA 0.838 59.099 58.200 0.101 0.000 0.949 27 S CB -0.260 62.994 63.200 0.091 0.000 0.766 27 S HN 0.350 nan 8.310 nan 0.000 0.517 28 F N 2.242 122.154 119.950 -0.064 0.000 2.234 28 F HA -0.071 4.457 4.527 0.001 0.000 0.299 28 F C 1.629 177.316 175.800 -0.189 0.000 1.087 28 F CA 1.180 59.122 58.000 -0.097 0.000 1.340 28 F CB 0.142 39.092 39.000 -0.083 0.000 1.031 28 F HN 0.141 nan 8.300 nan 0.000 0.500 29 D N -1.690 118.554 120.400 -0.259 0.000 2.422 29 D HA 0.095 4.736 4.640 0.002 0.000 0.218 29 D C -0.231 175.592 176.300 -0.795 0.000 1.047 29 D CA 0.577 54.167 54.000 -0.682 0.000 0.885 29 D CB 0.496 40.608 40.800 -1.146 0.000 1.035 29 D HN 0.091 nan 8.370 nan 0.000 0.502 30 F N 0.593 120.548 119.950 0.008 0.000 2.620 30 F HA 0.320 4.848 4.527 0.001 0.000 0.320 30 F C 0.306 176.106 175.800 0.001 0.000 1.069 30 F CA -1.317 56.683 58.000 0.000 0.000 0.953 30 F CB 1.268 40.273 39.000 0.008 0.000 1.322 30 F HN -0.419 nan 8.300 nan 0.000 0.479 31 E N 1.481 121.808 120.200 0.211 0.000 2.052 31 E HA 0.488 4.839 4.350 0.002 0.000 0.283 31 E C -1.482 175.205 176.600 0.145 0.000 1.071 31 E CA -0.259 56.218 56.400 0.128 0.000 0.851 31 E CB 0.701 30.452 29.700 0.085 0.000 1.066 31 E HN 0.417 nan 8.360 nan 0.000 0.396 32 V N 4.053 124.043 119.914 0.127 0.000 2.435 32 V HA 0.347 4.468 4.120 0.002 0.000 0.290 32 V C 0.162 176.308 176.094 0.086 0.000 1.030 32 V CA -0.692 61.669 62.300 0.101 0.000 0.881 32 V CB 1.810 33.691 31.823 0.096 0.000 0.983 32 V HN 0.625 nan 8.190 nan 0.000 0.445 33 T N 3.097 117.687 114.554 0.061 0.000 2.856 33 T HA 0.648 4.999 4.350 0.002 0.000 0.283 33 T C 0.034 174.703 174.700 -0.051 0.000 1.008 33 T CA -0.505 61.620 62.100 0.042 0.000 0.997 33 T CB 1.693 70.636 68.868 0.124 0.000 0.992 33 T HN 0.912 nan 8.240 nan 0.000 0.454 34 T N -0.769 113.773 114.554 -0.019 0.000 2.856 34 T HA 0.719 5.070 4.350 0.002 0.000 0.283 34 T C -0.578 174.097 174.700 -0.042 0.000 1.008 34 T CA -0.683 61.390 62.100 -0.046 0.000 0.997 34 T CB 0.627 69.489 68.868 -0.011 0.000 0.992 34 T HN 0.660 nan 8.240 nan 0.000 0.454 35 C N 2.463 121.707 119.300 -0.093 0.000 2.698 35 C HA 0.537 4.998 4.460 0.002 0.000 0.309 35 C C 1.398 176.294 174.990 -0.158 0.000 1.186 35 C CA -0.755 58.212 59.018 -0.085 0.000 1.474 35 C CB 1.656 29.350 27.740 -0.076 0.000 2.020 35 C HN 1.155 nan 8.230 nan 0.000 0.474 36 E N 0.928 121.029 120.200 -0.165 0.000 2.479 36 E HA 0.166 4.517 4.350 0.002 0.000 0.193 36 E C 0.441 176.960 176.600 -0.135 0.000 1.049 36 E CA 0.445 56.686 56.400 -0.266 0.000 0.870 36 E CB 0.331 29.860 29.700 -0.285 0.000 0.944 36 E HN 0.658 nan 8.360 nan 0.000 0.492 37 S N -1.994 113.658 115.700 -0.080 0.000 2.611 37 S HA 0.468 4.939 4.470 0.002 0.000 0.268 37 S C 1.013 175.592 174.600 -0.034 0.000 1.156 37 S CA -0.520 57.652 58.200 -0.048 0.000 0.817 37 S CB 0.734 63.921 63.200 -0.022 0.000 1.122 37 S HN 0.017 nan 8.310 nan 0.000 0.466 38 G N 1.200 109.986 108.800 -0.023 0.000 2.545 38 G HA2 -0.034 3.927 3.960 0.002 0.000 0.217 38 G HA3 -0.034 3.927 3.960 0.002 0.000 0.217 38 G C -1.050 173.846 174.900 -0.006 0.000 1.218 38 G CA 1.446 46.537 45.100 -0.015 0.000 0.787 38 G HN 0.632 nan 8.290 nan 0.000 0.571 39 P HA -0.063 nan 4.420 nan 0.000 0.216 39 P C 1.571 178.878 177.300 0.012 0.000 1.150 39 P CA 1.567 64.672 63.100 0.007 0.000 0.837 39 P CB -0.010 31.695 31.700 0.009 0.000 0.786 40 E N -0.435 119.769 120.200 0.008 0.000 2.077 40 E HA -0.175 4.176 4.350 0.002 0.000 0.193 40 E C 1.948 178.553 176.600 0.008 0.000 0.989 40 E CA 1.162 57.569 56.400 0.012 0.000 0.800 40 E CB -0.507 29.199 29.700 0.010 0.000 0.746 40 E HN 0.064 nan 8.360 nan 0.000 0.452 41 A N 0.979 123.793 122.820 -0.009 0.000 1.877 41 A HA -0.153 4.168 4.320 0.002 0.000 0.216 41 A C 2.192 179.789 177.584 0.021 0.000 1.186 41 A CA 1.246 53.273 52.037 -0.016 0.000 0.620 41 A CB -0.729 18.250 19.000 -0.034 0.000 0.822 41 A HN 0.301 nan 8.150 nan 0.000 0.443 42 L N -0.668 120.570 121.223 0.025 0.000 2.042 42 L HA -0.228 4.113 4.340 0.002 0.000 0.210 42 L C 3.090 179.989 176.870 0.049 0.000 1.076 42 L CA 1.167 56.031 54.840 0.040 0.000 0.749 42 L CB -0.717 41.358 42.059 0.026 0.000 0.893 42 L HN 0.439 nan 8.230 nan 0.000 0.432 43 A N -0.719 122.126 122.820 0.042 0.000 1.877 43 A HA -0.290 4.031 4.320 0.002 0.000 0.216 43 A C 2.506 180.130 177.584 0.067 0.000 1.186 43 A CA 1.918 53.983 52.037 0.047 0.000 0.620 43 A CB -1.314 17.709 19.000 0.038 0.000 0.822 43 A HN 0.602 nan 8.150 nan 0.000 0.443 44 C N -0.571 118.776 119.300 0.079 0.000 2.440 44 C HA -0.017 4.444 4.460 0.002 0.000 0.278 44 C C 2.539 177.650 174.990 0.202 0.000 1.295 44 C CA 1.021 60.116 59.018 0.128 0.000 1.738 44 C CB -1.432 26.379 27.740 0.119 0.000 1.987 44 C HN 0.574 nan 8.230 nan 0.000 0.492 45 I N 0.670 121.353 120.570 0.189 0.000 2.286 45 I HA -0.127 4.044 4.170 0.002 0.000 0.245 45 I C 2.506 178.699 176.117 0.127 0.000 1.104 45 I CA 1.418 62.852 61.300 0.224 0.000 1.397 45 I CB -0.347 37.771 38.000 0.195 0.000 1.072 45 I HN 0.241 nan 8.210 nan 0.000 0.417 46 K N 1.409 121.861 120.400 0.087 0.000 2.063 46 K HA -0.209 4.112 4.320 0.002 0.000 0.208 46 K C 1.977 178.600 176.600 0.039 0.000 1.048 46 K CA 1.515 57.835 56.287 0.055 0.000 0.928 46 K CB -0.215 32.310 32.500 0.043 0.000 0.713 46 K HN 0.359 nan 8.250 nan 0.000 0.442 47 K N -0.272 120.154 120.400 0.043 0.000 2.379 47 K HA 0.157 4.478 4.320 0.002 0.000 0.194 47 K C 0.038 176.638 176.600 -0.000 0.000 1.031 47 K CA 0.246 56.547 56.287 0.023 0.000 1.037 47 K CB 0.487 33.004 32.500 0.029 0.000 0.824 47 K HN -0.123 nan 8.250 nan 0.000 0.516 48 S N 1.426 117.121 115.700 -0.009 0.000 2.713 48 S HA 0.193 4.664 4.470 0.002 0.000 0.283 48 S C -0.578 173.917 174.600 -0.175 0.000 1.161 48 S CA -0.826 57.311 58.200 -0.104 0.000 0.999 48 S CB 1.160 64.263 63.200 -0.161 0.000 1.039 48 S HN 0.175 nan 8.310 nan 0.000 0.548 49 D N 2.367 122.621 120.400 -0.244 0.000 2.419 49 D HA 0.185 4.826 4.640 0.002 0.000 0.236 49 D C -2.300 173.748 176.300 -0.420 0.000 1.165 49 D CA -0.808 53.037 54.000 -0.257 0.000 0.882 49 D CB -0.058 40.605 40.800 -0.227 0.000 1.201 49 D HN 0.146 nan 8.370 nan 0.000 0.443 50 P HA 0.054 nan 4.420 nan 0.000 0.268 50 P C -0.466 176.593 177.300 -0.402 0.000 1.204 50 P CA 0.104 63.072 63.100 -0.220 0.000 0.768 50 P CB 0.176 31.858 31.700 -0.030 0.000 0.842 51 F N 0.764 120.594 119.950 -0.200 0.000 2.396 51 F HA 0.127 4.655 4.527 0.001 0.000 0.343 51 F C 1.984 177.446 175.800 -0.563 0.000 1.104 51 F CA 0.228 58.044 58.000 -0.307 0.000 1.161 51 F CB 0.751 39.605 39.000 -0.244 0.000 1.146 51 F HN 0.295 nan 8.300 nan 0.000 0.522 52 S N 0.724 116.081 115.700 -0.572 0.000 2.387 52 S HA 0.077 4.548 4.470 0.002 0.000 0.226 52 S C 0.344 174.609 174.600 -0.558 0.000 1.026 52 S CA 0.350 57.894 58.200 -1.093 0.000 0.972 52 S CB -0.185 62.480 63.200 -0.893 0.000 0.814 52 S HN 0.256 nan 8.310 nan 0.000 0.477 53 V N 1.707 121.397 119.914 -0.373 0.000 2.638 53 V HA 0.584 4.705 4.120 0.002 0.000 0.306 53 V C -0.507 175.378 176.094 -0.348 0.000 1.052 53 V CA -0.834 61.255 62.300 -0.351 0.000 0.885 53 V CB 1.694 33.330 31.823 -0.311 0.000 0.999 53 V HN 0.382 nan 8.190 nan 0.000 0.424 65 G N 0.221 109.022 108.800 0.002 0.000 2.505 65 G HA2 -0.358 3.603 3.960 0.002 0.000 0.220 65 G HA3 -0.358 3.603 3.960 0.002 0.000 0.220 65 G C 1.319 176.216 174.900 -0.005 0.000 1.145 65 G CA 2.144 47.246 45.100 0.002 0.000 0.761 65 G HN 0.500 nan 8.290 nan 0.000 0.571 66 T N -0.111 114.447 114.554 0.006 0.000 2.708 66 T HA -0.151 4.200 4.350 0.002 0.000 0.266 66 T C 2.167 176.847 174.700 -0.034 0.000 1.037 66 T CA 2.030 64.127 62.100 -0.005 0.000 1.146 66 T CB -0.315 68.566 68.868 0.021 0.000 0.865 66 T HN 0.543 nan 8.240 nan 0.000 0.435 67 E N -0.264 119.921 120.200 -0.025 0.000 2.110 67 E HA -0.107 4.244 4.350 0.002 0.000 0.193 67 E C 2.254 178.826 176.600 -0.048 0.000 0.988 67 E CA 1.346 57.726 56.400 -0.032 0.000 0.804 67 E CB -0.142 29.546 29.700 -0.019 0.000 0.745 67 E HN 0.459 nan 8.360 nan 0.000 0.458 68 V N 1.256 121.145 119.914 -0.041 0.000 2.295 68 V HA -0.280 3.841 4.120 0.002 0.000 0.246 68 V C 2.392 178.432 176.094 -0.090 0.000 1.049 68 V CA 1.770 64.045 62.300 -0.043 0.000 1.024 68 V CB -0.417 31.393 31.823 -0.022 0.000 0.648 68 V HN 0.333 nan 8.190 nan 0.000 0.447 69 I N 0.595 121.084 120.570 -0.136 0.000 2.179 69 I HA -0.310 3.861 4.170 0.002 0.000 0.242 69 I C 2.821 178.704 176.117 -0.389 0.000 1.088 69 I CA 1.939 63.037 61.300 -0.338 0.000 1.357 69 I CB -0.495 37.323 38.000 -0.304 0.000 1.051 69 I HN 0.480 nan 8.210 nan 0.000 0.409 70 Q N 0.993 120.662 119.800 -0.218 0.000 2.224 70 Q HA -0.180 4.161 4.340 0.002 0.000 0.203 70 Q C 1.882 177.808 176.000 -0.124 0.000 0.970 70 Q CA 1.055 56.757 55.803 -0.168 0.000 0.865 70 Q CB -0.348 28.330 28.738 -0.100 0.000 0.922 70 Q HN 0.482 nan 8.270 nan 0.000 0.445 71 K N 0.892 121.234 120.400 -0.097 0.000 2.103 71 K HA 0.010 4.331 4.320 0.002 0.000 0.204 71 K C 2.237 178.809 176.600 -0.046 0.000 1.052 71 K CA 0.987 57.241 56.287 -0.055 0.000 0.945 71 K CB -0.110 32.371 32.500 -0.031 0.000 0.722 71 K HN 0.268 nan 8.250 nan 0.000 0.443 72 A N 1.862 124.639 122.820 -0.072 0.000 1.930 72 A HA -0.140 4.181 4.320 0.002 0.000 0.217 72 A C 1.988 179.583 177.584 0.018 0.000 1.175 72 A CA 1.027 53.070 52.037 0.010 0.000 0.627 72 A CB -0.315 18.754 19.000 0.114 0.000 0.815 72 A HN 0.154 nan 8.150 nan 0.000 0.443 73 R N -0.256 120.134 120.500 -0.184 0.000 2.139 73 R HA -0.136 4.205 4.340 0.002 0.000 0.243 73 R C 1.834 178.139 176.300 0.008 0.000 1.145 73 R CA 1.463 57.511 56.100 -0.087 0.000 0.976 73 R CB -0.698 29.492 30.300 -0.184 0.000 0.866 73 R HN 0.608 nan 8.270 nan 0.000 0.449 74 L N -0.255 120.965 121.223 -0.006 0.000 2.240 74 L HA -0.019 4.322 4.340 0.002 0.000 0.211 74 L C 2.256 179.146 176.870 0.035 0.000 1.106 74 L CA 0.749 55.597 54.840 0.013 0.000 0.793 74 L CB -0.285 41.774 42.059 0.000 0.000 0.927 74 L HN 0.064 nan 8.230 nan 0.000 0.446 75 I N -1.617 118.983 120.570 0.050 0.000 2.480 75 I HA -0.090 4.081 4.170 0.002 0.000 0.251 75 I C 1.236 177.407 176.117 0.091 0.000 1.124 75 I CA 0.752 62.091 61.300 0.065 0.000 1.444 75 I CB 0.153 38.197 38.000 0.073 0.000 1.098 75 I HN 0.012 nan 8.210 nan 0.000 0.428 76 S N 0.544 116.326 115.700 0.137 0.000 2.158 76 S HA 0.334 4.805 4.470 0.002 0.000 0.160 76 S C -1.895 172.829 174.600 0.208 0.000 1.693 76 S CA -1.324 56.975 58.200 0.166 0.000 1.251 76 S CB 0.423 63.742 63.200 0.198 0.000 1.153 76 S HN -0.102 nan 8.310 nan 0.000 0.439 77 P HA 0.015 nan 4.420 nan 0.000 0.219 77 P C 0.603 177.988 177.300 0.142 0.000 1.150 77 P CA 1.065 64.244 63.100 0.133 0.000 0.814 77 P CB -0.006 31.737 31.700 0.071 0.000 0.787 78 N N -1.208 117.568 118.700 0.126 0.000 2.409 78 N HA 0.006 4.747 4.740 0.002 0.000 0.179 78 N C 0.400 176.026 175.510 0.194 0.000 1.032 78 N CA 0.045 53.152 53.050 0.094 0.000 0.898 78 N CB -0.201 38.283 38.487 -0.004 0.000 0.971 78 N HN -0.014 nan 8.380 nan 0.000 0.441 79 S N 0.744 116.554 115.700 0.184 0.000 2.558 79 S HA 0.055 4.526 4.470 0.002 0.000 0.287 79 S C 0.116 174.600 174.600 -0.193 0.000 1.321 79 S CA -0.225 57.938 58.200 -0.060 0.000 1.048 79 S CB 1.038 64.020 63.200 -0.363 0.000 0.844 79 S HN -0.071 nan 8.310 nan 0.000 0.512 80 V N 3.940 123.662 119.914 -0.321 0.000 2.394 80 V HA 0.315 4.436 4.120 0.002 0.000 0.282 80 V C -0.960 174.881 176.094 -0.421 0.000 1.031 80 V CA -0.490 61.626 62.300 -0.307 0.000 0.881 80 V CB 0.364 31.951 31.823 -0.393 0.000 0.982 80 V HN 0.733 nan 8.190 nan 0.000 0.451 81 Y N 5.198 125.470 120.300 -0.046 0.000 2.331 81 Y HA 0.658 5.209 4.550 0.002 0.000 0.338 81 Y C 0.221 176.098 175.900 -0.038 0.000 0.992 81 Y CA -0.423 57.648 58.100 -0.049 0.000 1.121 81 Y CB 1.352 39.781 38.460 -0.051 0.000 1.184 81 Y HN 0.447 nan 8.280 nan 0.000 0.469 85 T N 2.606 117.217 114.554 0.096 0.000 2.909 85 T HA 0.776 5.127 4.350 0.002 0.000 0.299 85 T C 0.029 174.751 174.700 0.037 0.000 1.073 85 T CA 0.080 62.222 62.100 0.070 0.000 0.999 85 T CB 1.393 70.318 68.868 0.096 0.000 1.098 85 T HN 0.937 nan 8.240 nan 0.000 0.477 86 G N 2.259 111.070 108.800 0.019 0.000 2.441 86 G HA2 0.187 4.148 3.960 0.002 0.000 0.243 86 G HA3 0.187 4.148 3.960 0.002 0.000 0.243 86 G C 0.974 175.869 174.900 -0.008 0.000 1.281 86 G CA -0.253 44.851 45.100 0.005 0.000 0.854 86 G HN 0.897 nan 8.290 nan 0.000 0.560 87 N N 0.398 119.089 118.700 -0.015 0.000 2.520 87 N HA -0.191 4.550 4.740 0.002 0.000 0.185 87 N C 1.858 177.345 175.510 -0.039 0.000 1.068 87 N CA 1.498 54.528 53.050 -0.032 0.000 0.911 87 N CB -0.088 38.381 38.487 -0.029 0.000 0.961 87 N HN 0.700 nan 8.380 nan 0.000 0.446 88 Q N 0.275 120.059 119.800 -0.027 0.000 2.172 88 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 88 Q C -0.016 175.967 176.000 -0.029 0.000 0.964 88 Q CA 1.340 57.128 55.803 -0.025 0.000 0.855 88 Q CB -0.181 28.547 28.738 -0.016 0.000 0.918 88 Q HN 0.383 nan 8.270 nan 0.000 0.444 89 D N 0.673 121.057 120.400 -0.027 0.000 2.342 89 D HA 0.072 4.713 4.640 0.002 0.000 0.221 89 D C 1.581 177.853 176.300 -0.047 0.000 1.101 89 D CA -0.091 53.894 54.000 -0.025 0.000 0.837 89 D CB 0.415 41.213 40.800 -0.005 0.000 0.938 89 D HN 0.168 nan 8.370 nan 0.000 0.508 90 L N 0.798 121.970 121.223 -0.085 0.000 2.023 90 L HA -0.076 4.265 4.340 0.002 0.000 0.205 90 L C 2.305 179.044 176.870 -0.219 0.000 1.073 90 L CA 1.644 56.381 54.840 -0.173 0.000 0.745 90 L CB -0.806 41.131 42.059 -0.204 0.000 0.900 90 L HN -0.028 nan 8.230 nan 0.000 0.435 91 T N -2.474 111.988 114.554 -0.154 0.000 2.915 91 T HA -0.163 4.188 4.350 0.002 0.000 0.269 91 T C 1.788 176.439 174.700 -0.083 0.000 1.071 91 T CA 1.872 63.895 62.100 -0.129 0.000 1.132 91 T CB -0.444 68.371 68.868 -0.090 0.000 0.878 91 T HN 0.474 nan 8.240 nan 0.000 0.479 92 T N 2.003 116.521 114.554 -0.059 0.000 2.759 92 T HA 0.211 4.562 4.350 0.002 0.000 0.269 92 T C 1.150 175.843 174.700 -0.011 0.000 1.042 92 T CA 0.970 63.053 62.100 -0.028 0.000 1.140 92 T CB -0.610 68.248 68.868 -0.018 0.000 0.864 92 T HN 0.683 nan 8.240 nan 0.000 0.455 96 A N 2.169 125.006 122.820 0.028 0.000 2.016 96 A HA 0.262 4.583 4.320 0.002 0.000 0.217 96 A C 1.422 179.030 177.584 0.041 0.000 1.162 96 A CA 0.991 53.046 52.037 0.030 0.000 0.662 96 A CB -0.382 18.635 19.000 0.028 0.000 0.812 96 A HN 0.455 nan 8.150 nan 0.000 0.450 97 V N -1.008 118.951 119.914 0.074 0.000 2.607 97 V HA 0.432 4.553 4.120 0.002 0.000 0.289 97 V C -0.697 175.432 176.094 0.058 0.000 1.053 97 V CA -1.353 60.990 62.300 0.071 0.000 0.996 97 V CB 0.944 32.836 31.823 0.116 0.000 0.995 97 V HN 0.315 nan 8.190 nan 0.000 0.476 98 N N 2.529 121.249 118.700 0.033 0.000 2.466 98 N HA 0.209 4.950 4.740 0.002 0.000 0.294 98 N C -0.142 175.388 175.510 0.033 0.000 1.129 98 N CA -0.507 52.560 53.050 0.028 0.000 0.931 98 N CB 1.536 40.031 38.487 0.013 0.000 1.193 98 N HN 0.982 nan 8.380 nan 0.000 0.500 99 E N 0.575 120.797 120.200 0.036 0.000 2.502 99 E HA -0.058 4.293 4.350 0.002 0.000 0.261 99 E C 0.696 177.318 176.600 0.038 0.000 0.974 99 E CA 1.060 57.485 56.400 0.043 0.000 0.936 99 E CB 0.172 29.894 29.700 0.038 0.000 0.926 99 E HN 0.826 nan 8.360 nan 0.000 0.459 100 G N 4.022 112.851 108.800 0.049 0.000 2.234 100 G HA2 -0.334 3.627 3.960 0.002 0.000 0.235 100 G HA3 -0.334 3.627 3.960 0.002 0.000 0.235 100 G C 0.959 175.893 174.900 0.056 0.000 0.997 100 G CA 0.576 45.711 45.100 0.059 0.000 0.623 100 G HN 0.576 nan 8.290 nan 0.000 0.514 101 Q N -0.465 119.348 119.800 0.021 0.000 2.123 101 Q HA 0.304 4.645 4.340 0.002 0.000 0.196 101 Q C 0.895 176.889 176.000 -0.010 0.000 0.958 101 Q CA 1.376 57.165 55.803 -0.022 0.000 0.841 101 Q CB 0.469 29.167 28.738 -0.066 0.000 0.915 101 Q HN 0.460 nan 8.270 nan 0.000 0.455 102 V N 1.268 121.156 119.914 -0.043 0.000 2.370 102 V HA 0.055 4.176 4.120 0.002 0.000 0.283 102 V C 0.028 176.088 176.094 -0.058 0.000 1.023 102 V CA -0.306 61.916 62.300 -0.130 0.000 0.857 102 V CB 1.126 32.650 31.823 -0.498 0.000 0.985 102 V HN 0.189 nan 8.190 nan 0.000 0.443 103 F N 3.952 123.828 119.950 -0.123 0.000 2.234 103 F HA 0.296 4.824 4.527 0.001 0.000 0.296 103 F C 1.063 176.801 175.800 -0.103 0.000 1.089 103 F CA 0.877 58.832 58.000 -0.074 0.000 1.343 103 F CB 0.309 39.289 39.000 -0.033 0.000 1.040 103 F HN 0.391 nan 8.300 nan 0.000 0.498 104 R N -0.616 119.789 120.500 -0.158 0.000 2.515 104 R HA 0.296 4.637 4.340 0.002 0.000 0.278 104 R C -1.860 174.304 176.300 -0.227 0.000 1.107 104 R CA -0.585 55.394 56.100 -0.202 0.000 0.945 104 R CB 0.605 30.843 30.300 -0.104 0.000 1.219 104 R HN -0.066 nan 8.270 nan 0.000 0.434 105 F N 3.588 123.528 119.950 -0.017 0.000 2.379 105 F HA 0.569 5.097 4.527 0.001 0.000 0.332 105 F C 0.165 175.961 175.800 -0.007 0.000 1.096 105 F CA -0.535 57.464 58.000 -0.002 0.000 1.105 105 F CB 0.933 39.928 39.000 -0.009 0.000 1.189 105 F HN 0.141 nan 8.300 nan 0.000 0.515 106 L N 2.015 123.353 121.223 0.192 0.000 2.362 106 L HA 0.387 4.728 4.340 0.002 0.000 0.271 106 L C -0.486 176.442 176.870 0.096 0.000 1.002 106 L CA -0.876 54.031 54.840 0.111 0.000 0.818 106 L CB 1.971 44.069 42.059 0.065 0.000 1.298 106 L HN 0.533 nan 8.230 nan 0.000 0.420 107 N N 1.774 120.512 118.700 0.062 0.000 2.520 107 N HA 0.221 4.962 4.740 0.002 0.000 0.273 107 N C -1.137 174.392 175.510 0.031 0.000 1.155 107 N CA -0.225 52.848 53.050 0.039 0.000 0.967 107 N CB 0.711 39.212 38.487 0.022 0.000 1.092 107 N HN 0.448 nan 8.380 nan 0.000 0.457 108 K N 3.415 123.829 120.400 0.024 0.000 2.159 108 K HA 0.452 4.773 4.320 0.002 0.000 0.266 108 K C -2.374 174.233 176.600 0.011 0.000 0.975 108 K CA -1.702 54.596 56.287 0.018 0.000 0.865 108 K CB 1.273 33.782 32.500 0.016 0.000 1.087 108 K HN 0.474 nan 8.250 nan 0.000 0.446 109 P HA 0.138 nan 4.420 nan 0.000 0.274 109 P C -0.893 176.416 177.300 0.015 0.000 1.237 109 P CA -0.737 62.371 63.100 0.012 0.000 0.793 109 P CB 0.687 32.393 31.700 0.010 0.000 0.977 110 C N 2.097 121.408 119.300 0.017 0.000 2.441 110 C HA 0.289 4.750 4.460 0.002 0.000 0.318 110 C C 0.213 175.216 174.990 0.021 0.000 1.222 110 C CA -0.433 58.597 59.018 0.021 0.000 1.474 110 C CB 0.493 28.249 27.740 0.026 0.000 2.125 110 C HN 0.551 nan 8.230 nan 0.000 0.479 114 D N 2.419 122.844 120.400 0.042 0.000 2.144 114 D HA 0.091 4.732 4.640 0.002 0.000 0.199 114 D C 1.824 178.153 176.300 0.048 0.000 0.984 114 D CA 1.473 55.497 54.000 0.041 0.000 0.834 114 D CB -0.254 40.566 40.800 0.033 0.000 0.955 114 D HN 0.502 nan 8.370 nan 0.000 0.465 115 I N 1.113 121.713 120.570 0.050 0.000 2.113 115 I HA -0.271 3.900 4.170 0.002 0.000 0.238 115 I C 2.361 178.522 176.117 0.073 0.000 1.070 115 I CA 1.226 62.557 61.300 0.052 0.000 1.332 115 I CB -0.172 37.858 38.000 0.050 0.000 1.044 115 I HN -0.101 nan 8.210 nan 0.000 0.402 116 K N 0.817 121.288 120.400 0.118 0.000 2.113 116 K HA -0.195 4.126 4.320 0.002 0.000 0.208 116 K C 2.190 178.883 176.600 0.155 0.000 1.047 116 K CA 1.611 58.016 56.287 0.196 0.000 0.928 116 K CB -0.305 32.316 32.500 0.202 0.000 0.716 116 K HN 0.374 nan 8.250 nan 0.000 0.446 117 A N 1.356 124.239 122.820 0.104 0.000 1.897 117 A HA -0.025 4.296 4.320 0.002 0.000 0.215 117 A C 2.366 180.001 177.584 0.084 0.000 1.181 117 A CA 1.528 53.620 52.037 0.091 0.000 0.620 117 A CB -0.556 18.485 19.000 0.068 0.000 0.821 117 A HN 0.312 nan 8.150 nan 0.000 0.443 118 A N 0.095 122.956 122.820 0.068 0.000 1.877 118 A HA -0.093 4.228 4.320 0.002 0.000 0.216 118 A C 2.127 179.749 177.584 0.063 0.000 1.186 118 A CA 1.584 53.665 52.037 0.074 0.000 0.620 118 A CB -0.600 18.431 19.000 0.050 0.000 0.822 118 A HN 0.485 nan 8.150 nan 0.000 0.443 119 I N -0.031 120.528 120.570 -0.018 0.000 2.163 119 I HA -0.265 3.906 4.170 0.002 0.000 0.240 119 I C 2.200 178.226 176.117 -0.151 0.000 1.081 119 I CA 1.202 62.398 61.300 -0.173 0.000 1.353 119 I CB -0.529 37.235 38.000 -0.393 0.000 1.054 119 I HN 0.324 nan 8.210 nan 0.000 0.407 120 N N 1.191 119.891 118.700 -0.000 0.000 2.091 120 N HA -0.229 4.512 4.740 0.002 0.000 0.193 120 N C 1.837 177.390 175.510 0.072 0.000 1.021 120 N CA 1.921 55.028 53.050 0.095 0.000 0.862 120 N CB -0.369 38.224 38.487 0.176 0.000 1.018 120 N HN 0.417 nan 8.380 nan 0.000 0.429 121 A N 0.622 123.506 122.820 0.106 0.000 1.930 121 A HA 0.063 4.384 4.320 0.002 0.000 0.217 121 A C 2.423 180.091 177.584 0.139 0.000 1.175 121 A CA 1.718 53.862 52.037 0.178 0.000 0.627 121 A CB -1.013 18.146 19.000 0.265 0.000 0.815 121 A HN 0.365 nan 8.150 nan 0.000 0.443 122 G N 0.244 109.072 108.800 0.047 0.000 2.421 122 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 122 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 122 G C 1.528 176.322 174.900 -0.178 0.000 1.171 122 G CA 1.159 46.131 45.100 -0.212 0.000 0.775 122 G HN 0.465 nan 8.290 nan 0.000 0.543 123 I N 0.464 120.975 120.570 -0.099 0.000 2.179 123 I HA -0.165 4.006 4.170 0.002 0.000 0.242 123 I C 2.710 178.845 176.117 0.029 0.000 1.088 123 I CA 1.585 62.861 61.300 -0.040 0.000 1.357 123 I CB -0.190 37.793 38.000 -0.028 0.000 1.051 123 I HN 0.160 nan 8.210 nan 0.000 0.409 124 K N 0.593 121.006 120.400 0.022 0.000 2.097 124 K HA -0.290 4.031 4.320 0.002 0.000 0.206 124 K C 2.217 178.812 176.600 -0.008 0.000 1.049 124 K CA 1.662 57.965 56.287 0.028 0.000 0.933 124 K CB -0.021 32.509 32.500 0.050 0.000 0.717 124 K HN 0.112 nan 8.250 nan 0.000 0.442 125 Q N -0.148 119.608 119.800 -0.075 0.000 2.046 125 Q HA -0.214 4.127 4.340 0.002 0.000 0.200 125 Q C 1.834 177.755 176.000 -0.131 0.000 0.975 125 Q CA 1.807 57.509 55.803 -0.169 0.000 0.836 125 Q CB -0.591 27.820 28.738 -0.545 0.000 0.896 125 Q HN 0.475 nan 8.270 nan 0.000 0.428 126 Y N 0.789 120.955 120.300 -0.222 0.000 2.207 126 Y HA -0.245 4.306 4.550 0.002 0.000 0.287 126 Y C 1.779 177.618 175.900 -0.102 0.000 1.156 126 Y CA 2.272 60.273 58.100 -0.164 0.000 1.182 126 Y CB -0.440 37.924 38.460 -0.160 0.000 0.979 126 Y HN 0.401 nan 8.280 nan 0.000 0.521 127 D N -0.668 119.722 120.400 -0.017 0.000 2.117 127 D HA -0.178 4.463 4.640 0.002 0.000 0.198 127 D C 1.981 178.209 176.300 -0.120 0.000 0.982 127 D CA 1.134 55.094 54.000 -0.067 0.000 0.828 127 D CB -0.183 40.624 40.800 0.011 0.000 0.967 127 D HN 0.269 nan 8.370 nan 0.000 0.464 128 L N 0.099 121.265 121.223 -0.095 0.000 1.989 128 L HA -0.131 4.210 4.340 0.002 0.000 0.211 128 L C 2.577 179.374 176.870 -0.123 0.000 1.071 128 L CA 1.079 55.869 54.840 -0.084 0.000 0.749 128 L CB -0.988 41.041 42.059 -0.051 0.000 0.890 128 L HN 0.077 nan 8.230 nan 0.000 0.431 129 V N -0.507 119.304 119.914 -0.172 0.000 2.255 129 V HA -0.335 3.786 4.120 0.002 0.000 0.247 129 V C 2.567 178.526 176.094 -0.226 0.000 1.051 129 V CA 2.361 64.548 62.300 -0.188 0.000 1.018 129 V CB -1.282 30.412 31.823 -0.216 0.000 0.641 129 V HN 0.714 nan 8.190 nan 0.000 0.445 130 T N -3.235 111.105 114.554 -0.356 0.000 3.023 130 T HA -0.127 4.224 4.350 0.002 0.000 0.266 130 T C 1.995 176.585 174.700 -0.183 0.000 1.093 130 T CA 1.416 63.326 62.100 -0.317 0.000 1.129 130 T CB -0.215 68.363 68.868 -0.483 0.000 0.899 130 T HN 0.370 nan 8.240 nan 0.000 0.491 131 S N 1.189 116.796 115.700 -0.155 0.000 2.368 131 S HA -0.101 4.370 4.470 0.002 0.000 0.224 131 S C 2.121 176.673 174.600 -0.080 0.000 1.029 131 S CA 1.504 59.645 58.200 -0.098 0.000 0.988 131 S CB -0.407 62.746 63.200 -0.078 0.000 0.838 131 S HN 0.465 nan 8.310 nan 0.000 0.462 132 K N 1.715 122.065 120.400 -0.082 0.000 2.057 132 K HA 0.002 4.322 4.320 0.002 0.000 0.206 132 K C 2.114 178.679 176.600 -0.059 0.000 1.050 132 K CA 1.879 58.129 56.287 -0.062 0.000 0.935 132 K CB -0.602 31.864 32.500 -0.056 0.000 0.715 132 K HN 0.559 nan 8.250 nan 0.000 0.439 133 E N 0.525 120.681 120.200 -0.074 0.000 2.153 133 E HA -0.213 4.138 4.350 0.002 0.000 0.194 133 E C 1.491 178.061 176.600 -0.050 0.000 0.988 133 E CA 1.401 57.763 56.400 -0.062 0.000 0.811 133 E CB -0.020 29.634 29.700 -0.077 0.000 0.746 133 E HN 0.610 nan 8.360 nan 0.000 0.466 134 E N 0.108 120.275 120.200 -0.056 0.000 2.158 134 E HA -0.164 4.187 4.350 0.002 0.000 0.191 134 E C 2.137 178.716 176.600 -0.035 0.000 0.982 134 E CA 0.406 56.781 56.400 -0.042 0.000 0.823 134 E CB -0.227 29.447 29.700 -0.043 0.000 0.766 134 E HN 0.200 nan 8.360 nan 0.000 0.468 135 L N 0.948 122.146 121.223 -0.040 0.000 2.191 135 L HA -0.082 4.259 4.340 0.002 0.000 0.212 135 L C 2.286 179.140 176.870 -0.027 0.000 1.103 135 L CA 1.242 56.060 54.840 -0.036 0.000 0.769 135 L CB -0.170 41.866 42.059 -0.038 0.000 0.908 135 L HN 0.194 nan 8.230 nan 0.000 0.438 136 L N -0.994 120.214 121.223 -0.025 0.000 2.509 136 L HA -0.046 4.295 4.340 0.002 0.000 0.222 136 L C 2.119 178.981 176.870 -0.012 0.000 1.123 136 L CA 0.528 55.357 54.840 -0.018 0.000 0.856 136 L CB -0.107 41.940 42.059 -0.020 0.000 0.985 136 L HN 0.349 nan 8.230 nan 0.000 0.456 137 K N 0.916 121.309 120.400 -0.012 0.000 2.462 137 K HA 0.077 4.398 4.320 0.002 0.000 0.201 137 K C 0.724 177.326 176.600 0.005 0.000 1.268 137 K CA -0.379 55.905 56.287 -0.005 0.000 0.933 137 K CB 0.263 32.759 32.500 -0.007 0.000 1.162 137 K HN -0.024 nan 8.250 nan 0.000 0.527 138 K N 1.163 121.565 120.400 0.003 0.000 2.350 138 K HA 0.085 4.406 4.320 0.002 0.000 0.279 138 K C -0.223 176.397 176.600 0.034 0.000 1.027 138 K CA 0.202 56.501 56.287 0.020 0.000 0.969 138 K CB 1.459 33.967 32.500 0.012 0.000 0.954 138 K HN -0.145 nan 8.250 nan 0.000 0.474 139 T N 2.377 116.971 114.554 0.067 0.000 2.937 139 T HA -0.002 4.349 4.350 0.002 0.000 0.260 139 T C -0.534 174.262 174.700 0.160 0.000 1.051 139 T CA 0.565 62.718 62.100 0.088 0.000 1.141 139 T CB -0.158 68.758 68.868 0.080 0.000 0.879 139 T HN 0.554 nan 8.240 nan 0.000 0.459 140 F N 1.887 121.832 119.950 -0.008 0.000 2.444 140 F HA 0.705 5.233 4.527 0.003 0.000 0.342 140 F C 0.052 175.847 175.800 -0.008 0.000 1.121 140 F CA -2.048 55.947 58.000 -0.007 0.000 0.997 140 F CB 0.557 39.553 39.000 -0.007 0.000 1.130 140 F HN 0.046 nan 8.300 nan 0.000 0.454 141 A N 0.000 122.464 122.820 -0.594 0.000 2.254 141 A HA 0.000 4.321 4.320 0.002 0.000 0.244 141 A CA 0.000 51.730 52.037 -0.511 0.000 0.836 141 A CB 0.000 18.817 19.000 -0.305 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486