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 1ibe_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.056 176.094 -0.064 0.000 1.182 1 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 2 Q N 0.808 120.570 119.800 -0.063 0.000 3.643 2 Q HA 0.174 4.516 4.340 0.004 0.000 0.139 2 Q C -1.649 174.317 176.000 -0.056 0.000 0.909 2 Q CA -0.041 55.730 55.803 -0.053 0.000 1.344 2 Q CB 0.415 29.128 28.738 -0.043 0.000 1.072 2 Q HN 0.510 nan 8.270 nan 0.000 0.634 3 L N 0.683 121.869 121.223 -0.063 0.000 2.341 3 L HA 0.618 4.960 4.340 0.004 0.000 0.267 3 L C 0.600 177.436 176.870 -0.057 0.000 1.009 3 L CA -0.510 54.290 54.840 -0.067 0.000 0.819 3 L CB 1.916 43.920 42.059 -0.091 0.000 1.323 3 L HN 0.412 nan 8.230 nan 0.000 0.425 4 S N -0.057 115.612 115.700 -0.052 0.000 2.593 4 S HA 0.191 4.663 4.470 0.004 0.000 0.269 4 S C 1.184 175.756 174.600 -0.046 0.000 1.334 4 S CA -0.078 58.096 58.200 -0.043 0.000 1.015 4 S CB 1.185 64.364 63.200 -0.036 0.000 0.912 4 S HN 0.818 nan 8.310 nan 0.000 0.541 5 G N 0.388 109.165 108.800 -0.038 0.000 2.559 5 G HA2 -0.053 3.909 3.960 0.004 0.000 0.216 5 G HA3 -0.053 3.909 3.960 0.004 0.000 0.216 5 G C 1.119 175.998 174.900 -0.034 0.000 1.126 5 G CA 0.216 45.294 45.100 -0.037 0.000 0.778 5 G HN 0.808 nan 8.290 nan 0.000 0.543 6 E N 0.537 120.718 120.200 -0.032 0.000 2.276 6 E HA 0.028 4.380 4.350 0.004 0.000 0.193 6 E C 1.841 178.420 176.600 -0.036 0.000 0.983 6 E CA 0.185 56.568 56.400 -0.028 0.000 0.861 6 E CB 0.017 29.703 29.700 -0.022 0.000 0.817 6 E HN 0.511 nan 8.360 nan 0.000 0.485 7 E N 1.553 121.724 120.200 -0.048 0.000 2.046 7 E HA -0.087 4.265 4.350 0.004 0.000 0.190 7 E C 2.047 178.596 176.600 -0.085 0.000 0.982 7 E CA 0.613 56.974 56.400 -0.065 0.000 0.800 7 E CB 0.083 29.740 29.700 -0.072 0.000 0.756 7 E HN 0.068 nan 8.360 nan 0.000 0.449 8 K N 0.532 120.882 120.400 -0.084 0.000 2.063 8 K HA -0.171 4.151 4.320 0.004 0.000 0.208 8 K C 2.092 178.652 176.600 -0.067 0.000 1.048 8 K CA 1.193 57.423 56.287 -0.096 0.000 0.928 8 K CB -0.093 32.359 32.500 -0.079 0.000 0.713 8 K HN 0.042 nan 8.250 nan 0.000 0.442 9 A N 0.911 123.707 122.820 -0.039 0.000 1.902 9 A HA -0.134 4.188 4.320 0.004 0.000 0.217 9 A C 2.287 179.872 177.584 0.002 0.000 1.181 9 A CA 1.919 53.949 52.037 -0.013 0.000 0.623 9 A CB -0.756 18.240 19.000 -0.007 0.000 0.818 9 A HN 0.435 nan 8.150 nan 0.000 0.443 10 A N -0.601 122.215 122.820 -0.008 0.000 1.902 10 A HA -0.002 4.320 4.320 0.004 0.000 0.217 10 A C 2.242 179.858 177.584 0.054 0.000 1.181 10 A CA 1.791 53.836 52.037 0.014 0.000 0.623 10 A CB -0.933 18.065 19.000 -0.003 0.000 0.818 10 A HN 0.377 nan 8.150 nan 0.000 0.443 11 V N 0.129 120.037 119.914 -0.010 0.000 2.261 11 V HA -0.270 3.853 4.120 0.004 0.000 0.246 11 V C 2.578 178.748 176.094 0.126 0.000 1.047 11 V CA 2.082 64.355 62.300 -0.044 0.000 1.015 11 V CB -0.727 30.899 31.823 -0.328 0.000 0.642 11 V HN 0.583 nan 8.190 nan 0.000 0.446 12 L N -0.101 121.149 121.223 0.045 0.000 2.093 12 L HA -0.121 4.221 4.340 0.004 0.000 0.208 12 L C 2.698 179.672 176.870 0.174 0.000 1.085 12 L CA 1.414 56.312 54.840 0.096 0.000 0.755 12 L CB -0.792 41.301 42.059 0.057 0.000 0.904 12 L HN 0.369 nan 8.230 nan 0.000 0.435 13 A N -0.050 122.842 122.820 0.120 0.000 1.933 13 A HA -0.208 4.114 4.320 0.004 0.000 0.218 13 A C 2.212 179.850 177.584 0.090 0.000 1.175 13 A CA 1.513 53.609 52.037 0.099 0.000 0.628 13 A CB -0.524 18.512 19.000 0.060 0.000 0.814 13 A HN 0.332 nan 8.150 nan 0.000 0.444 14 L N -1.554 119.735 121.223 0.110 0.000 2.072 14 L HA -0.044 4.298 4.340 0.004 0.000 0.205 14 L C 2.216 179.096 176.870 0.016 0.000 1.079 14 L CA 1.420 56.241 54.840 -0.033 0.000 0.752 14 L CB -0.467 41.581 42.059 -0.019 0.000 0.906 14 L HN 0.663 nan 8.230 nan 0.000 0.436 15 W N 0.489 121.822 121.300 0.056 0.000 2.421 15 W HA -0.213 4.449 4.660 0.004 0.000 0.270 15 W C 1.552 178.132 176.519 0.102 0.000 1.233 15 W CA 1.394 58.790 57.345 0.085 0.000 1.226 15 W CB -0.010 29.494 29.460 0.073 0.000 1.121 15 W HN 0.313 nan 8.180 nan 0.000 0.579 16 D N -0.070 120.441 120.400 0.186 0.000 2.218 16 D HA -0.141 4.502 4.640 0.004 0.000 0.204 16 D C 1.582 177.910 176.300 0.047 0.000 0.976 16 D CA 1.381 55.462 54.000 0.134 0.000 0.853 16 D CB -0.074 40.799 40.800 0.121 0.000 0.939 16 D HN 0.273 nan 8.370 nan 0.000 0.481 17 K N -0.168 120.241 120.400 0.015 0.000 2.358 17 K HA 0.153 4.476 4.320 0.004 0.000 0.197 17 K C 0.020 176.668 176.600 0.079 0.000 1.025 17 K CA -0.075 56.258 56.287 0.077 0.000 1.104 17 K CB 1.578 34.190 32.500 0.186 0.000 0.855 17 K HN -0.087 nan 8.250 nan 0.000 0.531 18 V N 3.225 123.034 119.914 -0.175 0.000 2.427 18 V HA 0.020 4.142 4.120 0.004 0.000 0.268 18 V C 0.131 176.039 176.094 -0.310 0.000 1.046 18 V CA -0.795 61.299 62.300 -0.343 0.000 0.970 18 V CB 0.626 31.840 31.823 -1.016 0.000 1.001 18 V HN 0.250 nan 8.190 nan 0.000 0.476 19 N N 4.447 123.011 118.700 -0.228 0.000 2.402 19 N HA 0.091 4.833 4.740 0.004 0.000 0.252 19 N C 1.010 176.410 175.510 -0.184 0.000 1.118 19 N CA 0.045 52.996 53.050 -0.164 0.000 0.945 19 N CB 0.976 39.379 38.487 -0.140 0.000 1.147 19 N HN 0.678 nan 8.380 nan 0.000 0.495 20 E N 2.066 122.201 120.200 -0.109 0.000 2.204 20 E HA -0.188 4.164 4.350 0.004 0.000 0.194 20 E C 0.913 177.494 176.600 -0.031 0.000 0.989 20 E CA 0.779 57.150 56.400 -0.047 0.000 0.824 20 E CB 0.328 30.105 29.700 0.129 0.000 0.756 20 E HN 0.743 nan 8.360 nan 0.000 0.477 21 E N 1.111 121.289 120.200 -0.038 0.000 2.086 21 E HA -0.171 4.181 4.350 0.004 0.000 0.190 21 E C 1.999 178.565 176.600 -0.057 0.000 0.975 21 E CA 0.559 56.940 56.400 -0.032 0.000 0.813 21 E CB 0.181 29.866 29.700 -0.024 0.000 0.768 21 E HN 0.169 nan 8.360 nan 0.000 0.457 22 E N -0.051 120.097 120.200 -0.087 0.000 2.028 22 E HA -0.154 4.198 4.350 0.004 0.000 0.191 22 E C 2.142 178.647 176.600 -0.157 0.000 0.988 22 E CA 1.355 57.697 56.400 -0.096 0.000 0.799 22 E CB 0.203 29.838 29.700 -0.108 0.000 0.755 22 E HN 0.140 nan 8.360 nan 0.000 0.447 23 V N 0.470 120.216 119.914 -0.279 0.000 2.358 23 V HA -0.178 3.944 4.120 0.004 0.000 0.246 23 V C 2.355 178.350 176.094 -0.165 0.000 1.047 23 V CA 1.870 63.971 62.300 -0.331 0.000 1.035 23 V CB -0.877 30.696 31.823 -0.417 0.000 0.658 23 V HN 0.468 nan 8.190 nan 0.000 0.452 24 G N 0.143 108.880 108.800 -0.104 0.000 2.421 24 G HA2 -0.159 3.803 3.960 0.004 0.000 0.216 24 G HA3 -0.159 3.803 3.960 0.004 0.000 0.216 24 G C 1.650 176.533 174.900 -0.027 0.000 1.171 24 G CA 0.956 46.032 45.100 -0.041 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.308 109.091 108.800 -0.027 0.000 2.418 25 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 25 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 25 G C 1.562 176.451 174.900 -0.018 0.000 1.158 25 G CA 1.231 46.323 45.100 -0.013 0.000 0.771 25 G HN 0.536 nan 8.290 nan 0.000 0.545 26 E N 0.403 120.588 120.200 -0.024 0.000 2.047 26 E HA -0.026 4.327 4.350 0.004 0.000 0.191 26 E C 2.808 179.395 176.600 -0.022 0.000 0.987 26 E CA 0.942 57.335 56.400 -0.012 0.000 0.799 26 E CB -0.237 29.483 29.700 0.033 0.000 0.752 26 E HN 0.323 nan 8.360 nan 0.000 0.449 27 A N 1.123 123.922 122.820 -0.036 0.000 1.865 27 A HA -0.198 4.125 4.320 0.004 0.000 0.217 27 A C 2.162 179.737 177.584 -0.014 0.000 1.191 27 A CA 1.464 53.481 52.037 -0.032 0.000 0.623 27 A CB -0.812 18.154 19.000 -0.057 0.000 0.826 27 A HN 0.379 nan 8.150 nan 0.000 0.444 28 L N -0.009 121.208 121.223 -0.011 0.000 2.046 28 L HA -0.032 4.311 4.340 0.004 0.000 0.208 28 L C 2.477 179.318 176.870 -0.048 0.000 1.077 28 L CA 2.228 57.058 54.840 -0.017 0.000 0.747 28 L CB -0.997 41.060 42.059 -0.003 0.000 0.896 28 L HN 0.343 nan 8.230 nan 0.000 0.432 29 G N -0.980 107.796 108.800 -0.040 0.000 2.459 29 G HA2 -0.276 3.686 3.960 0.004 0.000 0.217 29 G HA3 -0.276 3.686 3.960 0.004 0.000 0.217 29 G C 1.764 176.631 174.900 -0.055 0.000 1.183 29 G CA 0.792 45.864 45.100 -0.046 0.000 0.776 29 G HN 0.359 nan 8.290 nan 0.000 0.552 30 R N -0.538 119.934 120.500 -0.046 0.000 2.096 30 R HA -0.016 4.327 4.340 0.004 0.000 0.235 30 R C 2.523 178.783 176.300 -0.067 0.000 1.127 30 R CA 1.108 57.171 56.100 -0.062 0.000 0.968 30 R CB -0.515 29.758 30.300 -0.045 0.000 0.861 30 R HN 0.380 nan 8.270 nan 0.000 0.440 31 L N 1.146 122.364 121.223 -0.010 0.000 2.012 31 L HA -0.196 4.146 4.340 0.004 0.000 0.210 31 L C 1.976 178.829 176.870 -0.028 0.000 1.073 31 L CA 1.745 56.621 54.840 0.060 0.000 0.748 31 L CB -0.314 41.792 42.059 0.078 0.000 0.891 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -1.818 119.364 121.223 -0.068 0.000 2.141 32 L HA -0.176 4.166 4.340 0.004 0.000 0.209 32 L C 2.314 179.113 176.870 -0.119 0.000 1.094 32 L CA 0.748 55.535 54.840 -0.089 0.000 0.763 32 L CB -0.467 41.537 42.059 -0.093 0.000 0.908 32 L HN 0.162 nan 8.230 nan 0.000 0.437 33 V N -1.092 118.746 119.914 -0.127 0.000 2.302 33 V HA -0.170 3.952 4.120 0.004 0.000 0.243 33 V C 2.278 178.235 176.094 -0.228 0.000 1.036 33 V CA 1.216 63.432 62.300 -0.141 0.000 1.020 33 V CB 0.131 31.886 31.823 -0.113 0.000 0.657 33 V HN 0.148 nan 8.190 nan 0.000 0.453 34 V N -1.488 118.221 119.914 -0.342 0.000 2.453 34 V HA -0.108 4.015 4.120 0.004 0.000 0.247 34 V C 0.681 176.237 176.094 -0.897 0.000 1.048 34 V CA 1.278 63.201 62.300 -0.628 0.000 1.049 34 V CB -0.537 30.838 31.823 -0.746 0.000 0.672 34 V HN 0.598 nan 8.190 nan 0.000 0.457 35 Y N -0.629 119.441 120.300 -0.384 0.000 2.863 35 Y HA 0.401 4.953 4.550 0.003 0.000 0.348 35 Y C -1.867 173.431 175.900 -1.003 0.000 1.028 35 Y CA -3.042 54.529 58.100 -0.882 0.000 1.213 35 Y CB 0.516 38.431 38.460 -0.909 0.000 1.120 35 Y HN 0.160 nan 8.280 nan 0.000 0.598 36 P HA -0.199 nan 4.420 nan 0.000 0.217 36 P C 1.277 178.497 177.300 -0.133 0.000 1.148 36 P CA 1.727 64.696 63.100 -0.218 0.000 0.828 36 P CB -0.059 31.617 31.700 -0.040 0.000 0.783 37 W N 0.135 121.502 121.300 0.112 0.000 2.468 37 W HA -0.085 4.577 4.660 0.004 0.000 0.262 37 W C 1.484 178.077 176.519 0.124 0.000 1.241 37 W CA 1.432 58.825 57.345 0.079 0.000 1.232 37 W CB -2.471 27.028 29.460 0.065 0.000 1.124 37 W HN -0.051 nan 8.180 nan 0.000 0.597 38 T N -1.743 112.643 114.554 -0.279 0.000 3.007 38 T HA -0.162 4.190 4.350 0.004 0.000 0.270 38 T C 1.535 176.434 174.700 0.332 0.000 1.107 38 T CA 1.452 63.640 62.100 0.148 0.000 1.118 38 T CB -0.535 68.381 68.868 0.079 0.000 0.889 38 T HN 0.467 nan 8.240 nan 0.000 0.506 39 Q N 1.200 121.085 119.800 0.142 0.000 2.226 39 Q HA -0.095 4.247 4.340 0.004 0.000 0.204 39 Q C 2.513 178.571 176.000 0.096 0.000 0.975 39 Q CA 1.301 57.202 55.803 0.164 0.000 0.866 39 Q CB -0.325 28.450 28.738 0.063 0.000 0.915 39 Q HN 0.781 nan 8.270 nan 0.000 0.440 40 R N -0.239 120.236 120.500 -0.042 0.000 2.193 40 R HA -0.118 4.224 4.340 0.004 0.000 0.229 40 R C 1.198 177.264 176.300 -0.390 0.000 1.110 40 R CA 1.340 57.309 56.100 -0.219 0.000 0.988 40 R CB -0.442 29.685 30.300 -0.289 0.000 0.871 40 R HN 0.128 nan 8.270 nan 0.000 0.458 41 F N 0.037 119.859 119.950 -0.214 0.000 2.661 41 F HA 0.133 4.663 4.527 0.004 0.000 0.298 41 F C 0.483 175.753 175.800 -0.884 0.000 1.137 41 F CA 0.460 58.123 58.000 -0.563 0.000 1.454 41 F CB 0.189 38.635 39.000 -0.923 0.000 1.103 41 F HN -0.086 nan 8.300 nan 0.000 0.577 42 F N -0.847 119.008 119.950 -0.158 0.000 2.879 42 F HA 0.239 4.769 4.527 0.004 0.000 0.354 42 F C 1.100 176.743 175.800 -0.262 0.000 1.291 42 F CA -0.893 56.822 58.000 -0.476 0.000 1.238 42 F CB -0.435 38.163 39.000 -0.670 0.000 1.005 42 F HN -0.220 nan 8.300 nan 0.000 0.508 43 D N 0.332 120.711 120.400 -0.036 0.000 2.123 43 D HA -0.179 4.463 4.640 0.004 0.000 0.196 43 D C 2.342 178.703 176.300 0.103 0.000 0.992 43 D CA 2.003 56.019 54.000 0.026 0.000 0.833 43 D CB -0.133 40.658 40.800 -0.015 0.000 0.954 43 D HN 0.284 nan 8.370 nan 0.000 0.455 44 S N -0.392 115.390 115.700 0.137 0.000 2.537 44 S HA -0.131 4.341 4.470 0.004 0.000 0.240 44 S C 1.548 176.396 174.600 0.414 0.000 0.981 44 S CA 0.343 58.684 58.200 0.235 0.000 0.948 44 S CB -0.539 62.809 63.200 0.247 0.000 0.759 44 S HN 0.069 nan 8.310 nan 0.000 0.531 45 F N 2.396 122.404 119.950 0.095 0.000 2.780 45 F HA 0.391 4.920 4.527 0.003 0.000 0.299 45 F C 2.036 177.867 175.800 0.050 0.000 1.146 45 F CA -0.507 57.540 58.000 0.079 0.000 1.428 45 F CB -0.724 38.334 39.000 0.097 0.000 1.115 45 F HN 0.479 nan 8.300 nan 0.000 0.583 46 G N 0.141 109.075 108.800 0.223 0.000 2.554 46 G HA2 -0.299 3.663 3.960 0.004 0.000 0.253 46 G HA3 -0.299 3.663 3.960 0.004 0.000 0.253 46 G C -0.520 174.441 174.900 0.102 0.000 1.172 46 G CA -0.143 45.033 45.100 0.126 0.000 0.950 46 G HN 0.195 nan 8.290 nan 0.000 0.557 47 D N 1.623 122.066 120.400 0.072 0.000 2.346 47 D HA 0.477 5.119 4.640 0.004 0.000 0.260 47 D C 1.166 177.501 176.300 0.058 0.000 1.252 47 D CA 0.245 54.277 54.000 0.053 0.000 0.895 47 D CB 0.033 40.853 40.800 0.033 0.000 1.097 47 D HN 0.425 nan 8.370 nan 0.000 0.489 48 L N 2.976 124.231 121.223 0.053 0.000 3.289 48 L HA 0.088 4.430 4.340 0.004 0.000 0.291 48 L C 1.688 178.570 176.870 0.021 0.000 1.279 48 L CA -0.135 54.731 54.840 0.043 0.000 1.025 48 L CB 0.245 42.339 42.059 0.057 0.000 1.413 48 L HN 0.353 nan 8.230 nan 0.000 0.593 49 S N -0.113 115.598 115.700 0.019 0.000 2.489 49 S HA -0.012 4.461 4.470 0.004 0.000 0.228 49 S C 0.601 175.201 174.600 0.001 0.000 0.995 49 S CA 0.554 58.761 58.200 0.011 0.000 0.934 49 S CB -0.318 62.889 63.200 0.013 0.000 0.771 49 S HN 0.703 nan 8.310 nan 0.000 0.522 50 N N -1.407 117.292 118.700 -0.003 0.000 2.823 50 N HA 0.499 5.241 4.740 0.004 0.000 0.251 50 N C -3.026 172.474 175.510 -0.017 0.000 1.392 50 N CA -1.835 51.208 53.050 -0.012 0.000 0.864 50 N CB 0.583 39.065 38.487 -0.008 0.000 1.481 50 N HN -0.299 nan 8.380 nan 0.000 0.508 51 P HA -0.111 nan 4.420 nan 0.000 0.216 51 P C 1.292 178.577 177.300 -0.025 0.000 1.157 51 P CA 2.465 65.545 63.100 -0.032 0.000 0.880 51 P CB -0.142 31.535 31.700 -0.038 0.000 0.791 52 G N -0.534 108.254 108.800 -0.020 0.000 2.408 52 G HA2 -0.170 3.792 3.960 0.004 0.000 0.217 52 G HA3 -0.170 3.792 3.960 0.004 0.000 0.217 52 G C 1.643 176.536 174.900 -0.011 0.000 1.150 52 G CA 0.806 45.896 45.100 -0.017 0.000 0.776 52 G HN 0.336 nan 8.290 nan 0.000 0.542 53 A N 0.211 123.028 122.820 -0.006 0.000 1.902 53 A HA 0.079 4.401 4.320 0.004 0.000 0.217 53 A C 2.595 180.183 177.584 0.006 0.000 1.181 53 A CA 1.787 53.825 52.037 0.003 0.000 0.623 53 A CB -0.586 18.419 19.000 0.009 0.000 0.818 53 A HN 0.234 nan 8.150 nan 0.000 0.443 54 V N 0.126 120.040 119.914 0.000 0.000 2.244 54 V HA -0.269 3.853 4.120 0.004 0.000 0.244 54 V C 2.653 178.743 176.094 -0.006 0.000 1.042 54 V CA 2.047 64.347 62.300 -0.001 0.000 1.006 54 V CB -0.639 31.173 31.823 -0.019 0.000 0.641 54 V HN 0.524 nan 8.190 nan 0.000 0.446 55 M N 0.441 120.032 119.600 -0.016 0.000 2.296 55 M HA -0.014 4.468 4.480 0.004 0.000 0.265 55 M C 2.053 178.344 176.300 -0.014 0.000 1.064 55 M CA 1.801 57.090 55.300 -0.019 0.000 1.109 55 M CB -1.528 31.056 32.600 -0.026 0.000 1.396 55 M HN 0.451 nan 8.290 nan 0.000 0.430 56 G N 0.096 108.889 108.800 -0.012 0.000 2.939 56 G HA2 -0.072 3.890 3.960 0.004 0.000 0.210 56 G HA3 -0.072 3.890 3.960 0.004 0.000 0.210 56 G C 0.601 175.495 174.900 -0.010 0.000 1.160 56 G CA -0.261 44.832 45.100 -0.012 0.000 0.770 56 G HN 0.394 nan 8.290 nan 0.000 0.543 57 N N 1.563 120.262 118.700 -0.003 0.000 2.452 57 N HA 0.094 4.836 4.740 0.004 0.000 0.266 57 N C -1.108 174.385 175.510 -0.028 0.000 1.209 57 N CA -1.585 51.462 53.050 -0.005 0.000 0.929 57 N CB 2.116 40.619 38.487 0.027 0.000 1.063 57 N HN -0.037 nan 8.380 nan 0.000 0.472 58 P HA -0.105 nan 4.420 nan 0.000 0.220 58 P C 0.875 178.106 177.300 -0.114 0.000 1.148 58 P CA 1.074 64.135 63.100 -0.064 0.000 0.803 58 P CB 0.523 32.187 31.700 -0.060 0.000 0.782 59 K N 0.117 120.396 120.400 -0.202 0.000 2.097 59 K HA -0.045 4.277 4.320 0.004 0.000 0.205 59 K C 2.037 178.419 176.600 -0.363 0.000 1.050 59 K CA 0.878 56.874 56.287 -0.485 0.000 0.938 59 K CB -1.039 30.951 32.500 -0.850 0.000 0.718 59 K HN -0.131 nan 8.250 nan 0.000 0.442 60 V N 0.741 120.621 119.914 -0.057 0.000 2.295 60 V HA -0.253 3.869 4.120 0.004 0.000 0.246 60 V C 2.204 178.342 176.094 0.074 0.000 1.049 60 V CA 1.861 64.234 62.300 0.121 0.000 1.024 60 V CB -0.361 31.512 31.823 0.083 0.000 0.648 60 V HN 0.311 nan 8.190 nan 0.000 0.447 61 K N -0.177 120.231 120.400 0.014 0.000 2.057 61 K HA -0.143 4.179 4.320 0.004 0.000 0.207 61 K C 2.212 178.822 176.600 0.016 0.000 1.049 61 K CA 1.516 57.807 56.287 0.007 0.000 0.931 61 K CB -0.381 32.111 32.500 -0.013 0.000 0.714 61 K HN 0.466 nan 8.250 nan 0.000 0.440 62 A N -0.178 122.643 122.820 0.002 0.000 1.930 62 A HA -0.195 4.127 4.320 0.004 0.000 0.217 62 A C 1.901 179.529 177.584 0.074 0.000 1.175 62 A CA 1.781 53.826 52.037 0.014 0.000 0.627 62 A CB -0.725 18.264 19.000 -0.018 0.000 0.815 62 A HN 0.446 nan 8.150 nan 0.000 0.443 63 H N -0.405 118.702 119.070 0.063 0.000 2.357 63 H HA 0.026 4.584 4.556 0.004 0.000 0.301 63 H C 2.167 177.589 175.328 0.157 0.000 1.082 63 H CA 1.687 57.848 56.048 0.188 0.000 1.342 63 H CB -0.470 29.541 29.762 0.414 0.000 1.389 63 H HN 0.345 nan 8.280 nan 0.000 0.511 64 G N 0.440 109.285 108.800 0.076 0.000 2.440 64 G HA2 -0.334 3.628 3.960 0.004 0.000 0.218 64 G HA3 -0.334 3.628 3.960 0.004 0.000 0.218 64 G C 1.699 176.604 174.900 0.009 0.000 1.154 64 G CA 0.885 45.999 45.100 0.024 0.000 0.767 64 G HN 0.453 nan 8.290 nan 0.000 0.552 65 K N 0.802 121.213 120.400 0.018 0.000 2.057 65 K HA -0.089 4.234 4.320 0.004 0.000 0.206 65 K C 2.410 179.057 176.600 0.079 0.000 1.050 65 K CA 1.600 57.914 56.287 0.045 0.000 0.935 65 K CB -0.211 32.304 32.500 0.024 0.000 0.715 65 K HN 0.343 nan 8.250 nan 0.000 0.439 66 K N 0.502 120.915 120.400 0.023 0.000 2.026 66 K HA -0.116 4.206 4.320 0.004 0.000 0.208 66 K C 1.854 178.505 176.600 0.086 0.000 1.048 66 K CA 1.576 57.891 56.287 0.047 0.000 0.929 66 K CB -0.153 32.343 32.500 -0.008 0.000 0.713 66 K HN -0.005 nan 8.250 nan 0.000 0.439 67 V N 1.355 121.251 119.914 -0.030 0.000 2.287 67 V HA -0.257 3.865 4.120 0.004 0.000 0.248 67 V C 2.386 178.609 176.094 0.215 0.000 1.053 67 V CA 1.698 64.044 62.300 0.077 0.000 1.027 67 V CB -0.432 31.402 31.823 0.018 0.000 0.646 67 V HN 0.319 nan 8.190 nan 0.000 0.447 68 L N -0.899 120.450 121.223 0.210 0.000 2.156 68 L HA -0.118 4.224 4.340 0.004 0.000 0.208 68 L C 2.394 179.539 176.870 0.457 0.000 1.095 68 L CA 1.845 56.876 54.840 0.319 0.000 0.770 68 L CB -0.774 41.420 42.059 0.225 0.000 0.914 68 L HN 0.444 nan 8.230 nan 0.000 0.439 69 H N -1.845 117.386 119.070 0.270 0.000 2.353 69 H HA -0.136 4.422 4.556 0.003 0.000 0.300 69 H C 2.518 178.004 175.328 0.264 0.000 1.090 69 H CA 1.698 57.911 56.048 0.275 0.000 1.327 69 H CB 0.074 29.938 29.762 0.169 0.000 1.383 69 H HN 0.322 nan 8.280 nan 0.000 0.508 70 S N -1.103 114.751 115.700 0.257 0.000 2.383 70 S HA -0.165 4.307 4.470 0.004 0.000 0.227 70 S C 2.063 176.803 174.600 0.234 0.000 1.026 70 S CA 1.117 59.435 58.200 0.196 0.000 0.981 70 S CB -0.639 62.716 63.200 0.259 0.000 0.818 70 S HN 0.474 nan 8.310 nan 0.000 0.472 71 F N 2.141 122.185 119.950 0.156 0.000 2.102 71 F HA 0.086 4.615 4.527 0.003 0.000 0.298 71 F C 2.359 178.055 175.800 -0.174 0.000 1.105 71 F CA 1.518 59.566 58.000 0.079 0.000 1.239 71 F CB -0.953 38.120 39.000 0.121 0.000 0.991 71 F HN 0.314 nan 8.300 nan 0.000 0.474 72 G N -0.705 108.113 108.800 0.030 0.000 2.475 72 G HA2 -0.362 3.600 3.960 0.004 0.000 0.220 72 G HA3 -0.362 3.600 3.960 0.004 0.000 0.220 72 G C 1.484 176.232 174.900 -0.254 0.000 1.125 72 G CA 1.070 45.960 45.100 -0.351 0.000 0.755 72 G HN 0.478 nan 8.290 nan 0.000 0.565 73 E N 0.079 120.200 120.200 -0.132 0.000 2.072 73 E HA 0.015 4.367 4.350 0.004 0.000 0.191 73 E C 2.654 179.208 176.600 -0.077 0.000 0.985 73 E CA 1.115 57.470 56.400 -0.075 0.000 0.801 73 E CB -0.573 29.001 29.700 -0.210 0.000 0.750 73 E HN 0.284 nan 8.360 nan 0.000 0.452 74 G N 0.130 108.832 108.800 -0.164 0.000 2.432 74 G HA2 -0.210 3.752 3.960 0.004 0.000 0.219 74 G HA3 -0.210 3.752 3.960 0.004 0.000 0.219 74 G C 1.633 176.394 174.900 -0.231 0.000 1.135 74 G CA 0.823 45.867 45.100 -0.093 0.000 0.767 74 G HN 0.239 nan 8.290 nan 0.000 0.550 75 V N 0.212 119.846 119.914 -0.467 0.000 2.490 75 V HA -0.167 3.955 4.120 0.004 0.000 0.250 75 V C 2.170 177.967 176.094 -0.495 0.000 1.061 75 V CA 1.869 63.817 62.300 -0.586 0.000 1.064 75 V CB -0.625 30.617 31.823 -0.969 0.000 0.670 75 V HN 0.543 nan 8.190 nan 0.000 0.461 76 H N -1.882 117.049 119.070 -0.231 0.000 2.539 76 H HA 0.107 4.665 4.556 0.003 0.000 0.267 76 H C 0.406 175.442 175.328 -0.486 0.000 0.982 76 H CA 0.337 56.225 56.048 -0.268 0.000 1.146 76 H CB 0.152 29.795 29.762 -0.198 0.000 1.382 76 H HN 0.555 nan 8.280 nan 0.000 0.577 77 H N -0.665 118.348 119.070 -0.095 0.000 2.779 77 H HA 0.146 4.705 4.556 0.004 0.000 0.230 77 H C 0.684 175.943 175.328 -0.114 0.000 1.365 77 H CA -0.144 55.844 56.048 -0.101 0.000 1.086 77 H CB 0.121 29.804 29.762 -0.131 0.000 2.038 77 H HN 0.159 nan 8.280 nan 0.000 0.558 78 L N 0.323 121.507 121.223 -0.065 0.000 2.265 78 L HA -0.130 4.212 4.340 0.004 0.000 0.215 78 L C 1.268 178.103 176.870 -0.059 0.000 1.117 78 L CA 1.316 56.105 54.840 -0.085 0.000 0.782 78 L CB -0.024 41.957 42.059 -0.129 0.000 0.914 78 L HN 0.464 nan 8.230 nan 0.000 0.441 79 D N -2.044 118.328 120.400 -0.047 0.000 2.336 79 D HA -0.083 4.559 4.640 0.004 0.000 0.229 79 D C 0.534 176.819 176.300 -0.025 0.000 1.061 79 D CA 0.196 54.173 54.000 -0.039 0.000 0.875 79 D CB -0.263 40.513 40.800 -0.041 0.000 0.904 79 D HN 0.191 nan 8.370 nan 0.000 0.525 80 N N -0.085 118.608 118.700 -0.011 0.000 2.658 80 N HA 0.066 4.808 4.740 0.004 0.000 0.238 80 N C 0.214 175.709 175.510 -0.025 0.000 1.495 80 N CA -0.178 52.860 53.050 -0.020 0.000 0.883 80 N CB -0.319 38.166 38.487 -0.004 0.000 1.463 80 N HN 0.013 nan 8.380 nan 0.000 0.531 81 L N 0.264 121.489 121.223 0.003 0.000 2.027 81 L HA -0.097 4.245 4.340 0.004 0.000 0.206 81 L C 1.719 178.674 176.870 0.140 0.000 1.074 81 L CA 1.134 56.038 54.840 0.106 0.000 0.745 81 L CB -0.202 41.905 42.059 0.080 0.000 0.898 81 L HN 0.239 nan 8.230 nan 0.000 0.433 82 K N 0.487 120.879 120.400 -0.013 0.000 2.044 82 K HA -0.157 4.165 4.320 0.004 0.000 0.210 82 K C 1.970 178.433 176.600 -0.229 0.000 1.049 82 K CA 1.632 57.803 56.287 -0.194 0.000 0.927 82 K CB -1.133 31.241 32.500 -0.210 0.000 0.713 82 K HN 0.337 nan 8.250 nan 0.000 0.443 83 G N -0.368 108.345 108.800 -0.146 0.000 2.453 83 G HA2 -0.141 3.821 3.960 0.004 0.000 0.215 83 G HA3 -0.141 3.821 3.960 0.004 0.000 0.215 83 G C 1.431 176.233 174.900 -0.163 0.000 1.147 83 G CA 0.790 45.809 45.100 -0.135 0.000 0.802 83 G HN 0.267 nan 8.290 nan 0.000 0.535 84 T N 0.996 115.404 114.554 -0.243 0.000 2.759 84 T HA -0.084 4.268 4.350 0.004 0.000 0.269 84 T C 1.478 175.780 174.700 -0.663 0.000 1.042 84 T CA 0.955 62.734 62.100 -0.534 0.000 1.140 84 T CB -0.273 68.177 68.868 -0.698 0.000 0.864 84 T HN 0.275 nan 8.240 nan 0.000 0.455 85 F N 0.264 120.186 119.950 -0.047 0.000 2.653 85 F HA 0.551 5.080 4.527 0.003 0.000 0.304 85 F C 1.966 177.874 175.800 0.181 0.000 1.092 85 F CA -0.652 57.364 58.000 0.026 0.000 1.279 85 F CB -0.469 38.530 39.000 -0.001 0.000 1.044 85 F HN 0.054 nan 8.300 nan 0.000 0.564 86 A N 0.808 123.838 122.820 0.349 0.000 1.873 86 A HA -0.204 4.118 4.320 0.004 0.000 0.218 86 A C 2.506 180.220 177.584 0.217 0.000 1.193 86 A CA 2.273 54.584 52.037 0.457 0.000 0.629 86 A CB -1.146 17.991 19.000 0.228 0.000 0.826 86 A HN 0.323 nan 8.150 nan 0.000 0.447 87 A N -1.286 121.606 122.820 0.120 0.000 1.933 87 A HA 0.007 4.329 4.320 0.004 0.000 0.218 87 A C 2.032 179.675 177.584 0.098 0.000 1.175 87 A CA 1.702 53.785 52.037 0.075 0.000 0.628 87 A CB -0.481 18.543 19.000 0.041 0.000 0.814 87 A HN 0.432 nan 8.150 nan 0.000 0.444 88 L N -0.332 120.980 121.223 0.149 0.000 2.141 88 L HA -0.045 4.297 4.340 0.004 0.000 0.209 88 L C 2.699 179.711 176.870 0.237 0.000 1.094 88 L CA 2.008 56.990 54.840 0.237 0.000 0.763 88 L CB -1.039 41.195 42.059 0.292 0.000 0.908 88 L HN 0.424 nan 8.230 nan 0.000 0.437 89 S N -0.951 114.790 115.700 0.068 0.000 2.368 89 S HA -0.178 4.294 4.470 0.004 0.000 0.225 89 S C 1.908 176.460 174.600 -0.080 0.000 1.030 89 S CA 1.297 59.433 58.200 -0.108 0.000 0.999 89 S CB 0.006 62.837 63.200 -0.614 0.000 0.844 89 S HN 0.507 nan 8.310 nan 0.000 0.459 90 E N 0.469 120.637 120.200 -0.053 0.000 2.107 90 E HA -0.037 4.316 4.350 0.004 0.000 0.191 90 E C 2.096 178.650 176.600 -0.075 0.000 0.982 90 E CA 0.648 56.999 56.400 -0.082 0.000 0.809 90 E CB -0.204 29.473 29.700 -0.039 0.000 0.756 90 E HN 0.456 nan 8.360 nan 0.000 0.459 91 L N 0.648 121.864 121.223 -0.012 0.000 1.989 91 L HA -0.255 4.087 4.340 0.004 0.000 0.211 91 L C 2.148 178.929 176.870 -0.148 0.000 1.071 91 L CA 1.855 56.649 54.840 -0.078 0.000 0.749 91 L CB -0.291 41.728 42.059 -0.067 0.000 0.890 91 L HN 0.236 nan 8.230 nan 0.000 0.431 92 H N -1.629 117.436 119.070 -0.008 0.000 2.353 92 H HA -0.204 4.354 4.556 0.004 0.000 0.300 92 H C 2.382 177.687 175.328 -0.038 0.000 1.090 92 H CA 1.824 57.920 56.048 0.079 0.000 1.327 92 H CB -0.621 29.349 29.762 0.345 0.000 1.383 92 H HN 0.490 nan 8.280 nan 0.000 0.508 93 C N 0.688 119.863 119.300 -0.208 0.000 2.489 93 C HA -0.112 4.350 4.460 0.004 0.000 0.279 93 C C 2.197 176.922 174.990 -0.441 0.000 1.266 93 C CA 1.206 59.832 59.018 -0.653 0.000 1.707 93 C CB -0.562 26.496 27.740 -1.137 0.000 2.059 93 C HN 0.562 nan 8.230 nan 0.000 0.481 94 D N 0.109 120.292 120.400 -0.362 0.000 2.091 94 D HA -0.094 4.548 4.640 0.004 0.000 0.199 94 D C 2.200 178.214 176.300 -0.478 0.000 0.980 94 D CA 1.215 55.024 54.000 -0.318 0.000 0.831 94 D CB -0.462 40.238 40.800 -0.166 0.000 0.987 94 D HN 0.571 nan 8.370 nan 0.000 0.460 95 K N -0.025 120.151 120.400 -0.373 0.000 2.214 95 K HA 0.147 4.469 4.320 0.004 0.000 0.201 95 K C 2.172 178.586 176.600 -0.310 0.000 1.049 95 K CA 0.076 56.194 56.287 -0.281 0.000 0.978 95 K CB 0.347 32.756 32.500 -0.150 0.000 0.842 95 K HN 0.051 nan 8.250 nan 0.000 0.474 96 L N -0.500 120.547 121.223 -0.294 0.000 2.307 96 L HA 0.053 4.395 4.340 0.004 0.000 0.211 96 L C 0.022 176.921 176.870 0.049 0.000 1.099 96 L CA 0.178 54.956 54.840 -0.104 0.000 0.816 96 L CB -0.254 41.715 42.059 -0.151 0.000 0.952 96 L HN 0.287 nan 8.230 nan 0.000 0.455 97 H N -0.684 118.459 119.070 0.121 0.000 2.791 97 H HA -0.104 4.454 4.556 0.004 0.000 0.302 97 H C -0.183 175.315 175.328 0.283 0.000 1.198 97 H CA 0.191 56.353 56.048 0.191 0.000 1.145 97 H CB -2.103 27.759 29.762 0.165 0.000 1.385 97 H HN 0.070 nan 8.280 nan 0.000 0.409 98 V N 1.343 121.407 119.914 0.250 0.000 2.470 98 V HA 0.007 4.129 4.120 0.004 0.000 0.276 98 V C 1.281 177.363 176.094 -0.020 0.000 1.040 98 V CA -0.216 62.057 62.300 -0.045 0.000 1.008 98 V CB 1.598 33.258 31.823 -0.272 0.000 0.990 98 V HN 0.306 nan 8.190 nan 0.000 0.477 99 D N 6.871 127.248 120.400 -0.038 0.000 2.424 99 D HA 0.077 4.719 4.640 0.004 0.000 0.244 99 D C -1.561 174.421 176.300 -0.531 0.000 1.134 99 D CA -1.361 52.535 54.000 -0.173 0.000 0.881 99 D CB 2.069 42.826 40.800 -0.071 0.000 1.191 99 D HN 0.248 nan 8.370 nan 0.000 0.445 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 0.944 177.996 177.300 -0.414 0.000 1.146 100 P CA 0.946 63.655 63.100 -0.653 0.000 0.813 100 P CB 0.259 31.673 31.700 -0.475 0.000 0.778 101 E N 0.599 120.624 120.200 -0.290 0.000 2.160 101 E HA -0.211 4.141 4.350 0.004 0.000 0.195 101 E C 1.467 177.963 176.600 -0.172 0.000 0.991 101 E CA 1.701 58.000 56.400 -0.169 0.000 0.810 101 E CB -1.123 28.509 29.700 -0.114 0.000 0.742 101 E HN 0.303 nan 8.360 nan 0.000 0.466 102 N N -1.002 117.532 118.700 -0.276 0.000 2.309 102 N HA -0.091 4.651 4.740 0.004 0.000 0.182 102 N C 1.132 176.517 175.510 -0.208 0.000 1.018 102 N CA 1.052 53.967 53.050 -0.225 0.000 0.876 102 N CB -0.190 38.160 38.487 -0.227 0.000 0.972 102 N HN 0.136 nan 8.380 nan 0.000 0.434 103 F N 1.032 120.938 119.950 -0.073 0.000 2.171 103 F HA -0.024 4.505 4.527 0.003 0.000 0.300 103 F C 2.187 177.959 175.800 -0.047 0.000 1.090 103 F CA 0.831 58.786 58.000 -0.075 0.000 1.293 103 F CB -0.400 38.525 39.000 -0.125 0.000 1.013 103 F HN -0.122 nan 8.300 nan 0.000 0.486 104 R N 0.203 120.761 120.500 0.097 0.000 2.092 104 R HA -0.032 4.311 4.340 0.004 0.000 0.231 104 R C 2.266 178.576 176.300 0.017 0.000 1.119 104 R CA 0.799 56.931 56.100 0.054 0.000 0.970 104 R CB -0.922 29.384 30.300 0.010 0.000 0.864 104 R HN 0.272 nan 8.270 nan 0.000 0.440 105 L N -0.186 121.004 121.223 -0.054 0.000 2.017 105 L HA -0.158 4.184 4.340 0.004 0.000 0.208 105 L C 2.099 178.960 176.870 -0.016 0.000 1.073 105 L CA 0.824 55.583 54.840 -0.136 0.000 0.745 105 L CB -0.561 41.270 42.059 -0.379 0.000 0.894 105 L HN 0.187 nan 8.230 nan 0.000 0.432 106 L N 0.489 121.729 121.223 0.029 0.000 2.046 106 L HA -0.091 4.251 4.340 0.004 0.000 0.208 106 L C 2.359 179.264 176.870 0.058 0.000 1.077 106 L CA 2.160 57.044 54.840 0.072 0.000 0.747 106 L CB -1.221 40.908 42.059 0.116 0.000 0.896 106 L HN 0.146 nan 8.230 nan 0.000 0.432 107 G N -0.902 107.949 108.800 0.085 0.000 2.440 107 G HA2 -0.333 3.629 3.960 0.004 0.000 0.218 107 G HA3 -0.333 3.629 3.960 0.004 0.000 0.218 107 G C 1.465 176.413 174.900 0.078 0.000 1.154 107 G CA 1.099 46.255 45.100 0.092 0.000 0.767 107 G HN 0.594 nan 8.290 nan 0.000 0.552 108 N N -0.366 118.383 118.700 0.082 0.000 2.216 108 N HA -0.046 4.696 4.740 0.004 0.000 0.183 108 N C 2.211 177.771 175.510 0.083 0.000 1.017 108 N CA 0.644 53.750 53.050 0.092 0.000 0.861 108 N CB 0.017 38.558 38.487 0.090 0.000 0.986 108 N HN 0.153 nan 8.380 nan 0.000 0.428 109 V N 1.542 121.509 119.914 0.090 0.000 2.407 109 V HA -0.192 3.930 4.120 0.004 0.000 0.248 109 V C 2.199 178.299 176.094 0.010 0.000 1.055 109 V CA 1.137 63.484 62.300 0.078 0.000 1.049 109 V CB -0.444 31.447 31.823 0.113 0.000 0.662 109 V HN 0.320 nan 8.190 nan 0.000 0.455 110 L N 0.032 121.241 121.223 -0.024 0.000 2.042 110 L HA -0.129 4.213 4.340 0.004 0.000 0.210 110 L C 2.345 179.154 176.870 -0.101 0.000 1.076 110 L CA 1.908 56.690 54.840 -0.098 0.000 0.749 110 L CB -0.568 41.370 42.059 -0.202 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.134 118.767 119.914 -0.021 0.000 2.343 111 V HA -0.268 3.854 4.120 0.004 0.000 0.247 111 V C 2.518 178.558 176.094 -0.090 0.000 1.051 111 V CA 1.623 63.922 62.300 -0.002 0.000 1.036 111 V CB -0.448 31.477 31.823 0.170 0.000 0.654 111 V HN 0.367 nan 8.190 nan 0.000 0.451 112 V N -0.358 119.544 119.914 -0.020 0.000 2.407 112 V HA -0.208 3.914 4.120 0.004 0.000 0.248 112 V C 2.371 178.415 176.094 -0.084 0.000 1.055 112 V CA 1.762 64.046 62.300 -0.027 0.000 1.049 112 V CB -0.358 31.473 31.823 0.013 0.000 0.662 112 V HN 0.421 nan 8.190 nan 0.000 0.455 113 V N -0.306 119.558 119.914 -0.085 0.000 2.358 113 V HA -0.208 3.914 4.120 0.004 0.000 0.246 113 V C 2.278 178.331 176.094 -0.068 0.000 1.047 113 V CA 1.710 63.986 62.300 -0.040 0.000 1.035 113 V CB -0.467 31.330 31.823 -0.043 0.000 0.658 113 V HN 0.439 nan 8.190 nan 0.000 0.452 114 L N 0.195 121.258 121.223 -0.268 0.000 2.046 114 L HA -0.179 4.163 4.340 0.004 0.000 0.208 114 L C 2.775 179.336 176.870 -0.515 0.000 1.077 114 L CA 1.601 56.210 54.840 -0.385 0.000 0.747 114 L CB -0.886 40.728 42.059 -0.742 0.000 0.896 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N 0.097 122.494 122.820 -0.705 0.000 1.883 115 A HA -0.269 4.053 4.320 0.004 0.000 0.217 115 A C 2.448 179.971 177.584 -0.103 0.000 1.186 115 A CA 1.949 53.786 52.037 -0.333 0.000 0.624 115 A CB -0.615 18.337 19.000 -0.080 0.000 0.822 115 A HN 0.333 nan 8.150 nan 0.000 0.444 116 R N -1.341 119.087 120.500 -0.119 0.000 2.081 116 R HA -0.159 4.183 4.340 0.004 0.000 0.235 116 R C 2.133 178.286 176.300 -0.245 0.000 1.131 116 R CA 1.714 57.723 56.100 -0.150 0.000 0.960 116 R CB -0.378 29.816 30.300 -0.175 0.000 0.856 116 R HN 0.751 nan 8.270 nan 0.000 0.436 117 H N -1.688 117.200 119.070 -0.303 0.000 2.428 117 H HA -0.070 4.488 4.556 0.003 0.000 0.296 117 H C 1.270 176.238 175.328 -0.601 0.000 1.062 117 H CA 1.262 57.005 56.048 -0.508 0.000 1.350 117 H CB 0.172 29.475 29.762 -0.764 0.000 1.403 117 H HN 0.237 nan 8.280 nan 0.000 0.533 118 F N 0.084 120.026 119.950 -0.013 0.000 2.721 118 F HA 0.221 4.749 4.527 0.002 0.000 0.301 118 F C 1.891 177.726 175.800 0.058 0.000 1.096 118 F CA 0.467 58.484 58.000 0.028 0.000 1.308 118 F CB 0.276 39.307 39.000 0.052 0.000 1.086 118 F HN 0.205 nan 8.300 nan 0.000 0.587 119 G N 1.252 110.141 108.800 0.150 0.000 2.611 119 G HA2 -0.402 3.560 3.960 0.004 0.000 0.301 119 G HA3 -0.402 3.560 3.960 0.004 0.000 0.301 119 G C 1.203 176.216 174.900 0.189 0.000 1.233 119 G CA 0.559 45.733 45.100 0.122 0.000 0.993 119 G HN 0.311 nan 8.290 nan 0.000 0.553 120 K N 0.943 121.423 120.400 0.135 0.000 2.442 120 K HA 0.007 4.329 4.320 0.004 0.000 0.198 120 K C 1.667 178.343 176.600 0.128 0.000 1.042 120 K CA 1.031 57.389 56.287 0.119 0.000 0.958 120 K CB -0.068 32.477 32.500 0.075 0.000 0.766 120 K HN 0.422 nan 8.250 nan 0.000 0.474 121 D N 0.349 120.851 120.400 0.170 0.000 2.224 121 D HA -0.110 4.532 4.640 0.004 0.000 0.205 121 D C 0.207 176.614 176.300 0.178 0.000 0.965 121 D CA 0.692 54.788 54.000 0.159 0.000 0.852 121 D CB 0.003 40.924 40.800 0.202 0.000 0.947 121 D HN 0.065 nan 8.370 nan 0.000 0.494 122 F N 2.834 122.838 119.950 0.091 0.000 2.640 122 F HA 0.087 4.616 4.527 0.002 0.000 0.354 122 F C 0.828 176.666 175.800 0.063 0.000 1.213 122 F CA -0.685 57.357 58.000 0.070 0.000 1.314 122 F CB -0.609 38.457 39.000 0.110 0.000 1.679 122 F HN -0.277 nan 8.300 nan 0.000 0.622 123 T N 1.406 115.891 114.554 -0.115 0.000 2.795 123 T HA 0.115 4.467 4.350 0.004 0.000 0.314 123 T C -1.522 173.070 174.700 -0.180 0.000 1.069 123 T CA -1.214 60.828 62.100 -0.096 0.000 1.071 123 T CB 0.827 69.654 68.868 -0.068 0.000 0.988 123 T HN 0.186 nan 8.240 nan 0.000 0.543 124 P HA -0.052 nan 4.420 nan 0.000 0.216 124 P C 1.294 178.535 177.300 -0.100 0.000 1.150 124 P CA 1.072 64.126 63.100 -0.077 0.000 0.837 124 P CB 0.025 31.709 31.700 -0.026 0.000 0.786 125 E N -0.884 119.261 120.200 -0.090 0.000 2.072 125 E HA -0.136 4.217 4.350 0.004 0.000 0.191 125 E C 1.843 178.377 176.600 -0.111 0.000 0.985 125 E CA 0.682 57.034 56.400 -0.080 0.000 0.801 125 E CB -1.026 28.639 29.700 -0.059 0.000 0.750 125 E HN 0.090 nan 8.360 nan 0.000 0.452 126 L N 0.991 122.109 121.223 -0.176 0.000 2.093 126 L HA -0.185 4.157 4.340 0.004 0.000 0.208 126 L C 2.314 179.029 176.870 -0.258 0.000 1.085 126 L CA 1.840 56.563 54.840 -0.195 0.000 0.755 126 L CB -0.515 41.415 42.059 -0.215 0.000 0.904 126 L HN 0.134 nan 8.230 nan 0.000 0.435 127 Q N -0.729 118.742 119.800 -0.549 0.000 2.096 127 Q HA -0.218 4.124 4.340 0.004 0.000 0.204 127 Q C 2.112 178.106 176.000 -0.010 0.000 0.982 127 Q CA 1.959 57.551 55.803 -0.352 0.000 0.850 127 Q CB -0.220 28.397 28.738 -0.203 0.000 0.901 127 Q HN 0.605 nan 8.270 nan 0.000 0.422 128 A N 0.051 122.845 122.820 -0.043 0.000 1.902 128 A HA -0.174 4.148 4.320 0.004 0.000 0.217 128 A C 2.258 179.842 177.584 -0.001 0.000 1.181 128 A CA 1.745 53.781 52.037 -0.002 0.000 0.623 128 A CB -0.693 18.294 19.000 -0.022 0.000 0.818 128 A HN 0.465 nan 8.150 nan 0.000 0.443 129 S N -1.302 114.376 115.700 -0.037 0.000 2.359 129 S HA -0.179 4.293 4.470 0.004 0.000 0.224 129 S C 1.801 176.324 174.600 -0.129 0.000 1.035 129 S CA 1.606 59.745 58.200 -0.100 0.000 1.018 129 S CB -0.603 62.501 63.200 -0.160 0.000 0.876 129 S HN 0.648 nan 8.310 nan 0.000 0.448 130 Y N 2.204 122.532 120.300 0.048 0.000 2.333 130 Y HA -0.102 4.450 4.550 0.003 0.000 0.290 130 Y C 2.736 178.720 175.900 0.141 0.000 1.144 130 Y CA 0.974 59.163 58.100 0.148 0.000 1.228 130 Y CB -0.245 38.391 38.460 0.294 0.000 0.985 130 Y HN 0.222 nan 8.280 nan 0.000 0.542 131 Q N 0.311 120.234 119.800 0.205 0.000 2.119 131 Q HA -0.170 4.172 4.340 0.004 0.000 0.201 131 Q C 1.966 178.016 176.000 0.084 0.000 0.972 131 Q CA 1.300 57.193 55.803 0.150 0.000 0.847 131 Q CB -0.257 28.546 28.738 0.109 0.000 0.903 131 Q HN 0.507 nan 8.270 nan 0.000 0.433 132 K N 0.042 120.460 120.400 0.030 0.000 2.097 132 K HA -0.062 4.260 4.320 0.004 0.000 0.205 132 K C 2.203 178.788 176.600 -0.025 0.000 1.050 132 K CA 1.067 57.347 56.287 -0.011 0.000 0.938 132 K CB -0.005 32.467 32.500 -0.046 0.000 0.718 132 K HN -0.028 nan 8.250 nan 0.000 0.442 133 V N 1.444 121.335 119.914 -0.038 0.000 2.307 133 V HA -0.226 3.896 4.120 0.004 0.000 0.245 133 V C 2.391 178.507 176.094 0.037 0.000 1.045 133 V CA 1.887 64.153 62.300 -0.057 0.000 1.024 133 V CB -0.617 31.135 31.823 -0.119 0.000 0.651 133 V HN 0.248 nan 8.190 nan 0.000 0.449 134 V N -0.567 119.469 119.914 0.204 0.000 2.515 134 V HA -0.107 4.015 4.120 0.004 0.000 0.250 134 V C 2.450 178.606 176.094 0.104 0.000 1.058 134 V CA 1.876 64.336 62.300 0.267 0.000 1.064 134 V CB -1.284 30.722 31.823 0.305 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.347 124.204 122.820 0.060 0.000 1.930 135 A HA 0.120 4.442 4.320 0.004 0.000 0.217 135 A C 2.401 179.964 177.584 -0.034 0.000 1.175 135 A CA 1.703 53.750 52.037 0.017 0.000 0.627 135 A CB -1.459 17.550 19.000 0.014 0.000 0.815 135 A HN 0.697 nan 8.150 nan 0.000 0.443 136 G N -0.426 108.340 108.800 -0.056 0.000 2.440 136 G HA2 -0.148 3.814 3.960 0.004 0.000 0.218 136 G HA3 -0.148 3.814 3.960 0.004 0.000 0.218 136 G C 1.500 176.303 174.900 -0.161 0.000 1.154 136 G CA 1.354 46.397 45.100 -0.095 0.000 0.767 136 G HN 0.317 nan 8.290 nan 0.000 0.552 137 V N 1.362 121.132 119.914 -0.239 0.000 2.379 137 V HA -0.055 4.067 4.120 0.004 0.000 0.245 137 V C 3.308 179.152 176.094 -0.417 0.000 1.044 137 V CA 1.883 63.898 62.300 -0.475 0.000 1.036 137 V CB -0.759 30.703 31.823 -0.601 0.000 0.664 137 V HN 0.476 nan 8.190 nan 0.000 0.453 138 A N 0.589 123.288 122.820 -0.200 0.000 1.883 138 A HA -0.239 4.083 4.320 0.004 0.000 0.217 138 A C 2.069 179.585 177.584 -0.112 0.000 1.186 138 A CA 2.130 54.099 52.037 -0.113 0.000 0.624 138 A CB -0.662 18.356 19.000 0.030 0.000 0.822 138 A HN 0.596 nan 8.150 nan 0.000 0.444 139 N N 0.355 119.004 118.700 -0.085 0.000 2.188 139 N HA -0.069 4.673 4.740 0.004 0.000 0.184 139 N C 1.825 177.325 175.510 -0.017 0.000 1.018 139 N CA 1.453 54.476 53.050 -0.044 0.000 0.858 139 N CB -0.567 37.897 38.487 -0.039 0.000 0.989 139 N HN 0.468 nan 8.380 nan 0.000 0.426 140 A N 0.818 123.610 122.820 -0.046 0.000 2.067 140 A HA 0.000 4.322 4.320 0.004 0.000 0.219 140 A C 2.280 179.949 177.584 0.141 0.000 1.158 140 A CA 0.739 52.870 52.037 0.156 0.000 0.661 140 A CB -0.467 18.588 19.000 0.093 0.000 0.801 140 A HN 0.198 nan 8.150 nan 0.000 0.452 141 L N -1.422 119.629 121.223 -0.286 0.000 2.270 141 L HA 0.004 4.346 4.340 0.004 0.000 0.210 141 L C 2.678 179.428 176.870 -0.199 0.000 1.104 141 L CA 0.752 55.306 54.840 -0.476 0.000 0.804 141 L CB -0.175 41.184 42.059 -1.166 0.000 0.937 141 L HN 0.390 nan 8.230 nan 0.000 0.450 142 A N -0.738 122.053 122.820 -0.048 0.000 2.238 142 A HA -0.121 4.201 4.320 0.004 0.000 0.208 142 A C 1.994 179.694 177.584 0.194 0.000 1.177 142 A CA 0.293 52.407 52.037 0.130 0.000 0.804 142 A CB -0.795 18.228 19.000 0.038 0.000 0.823 142 A HN 0.605 nan 8.150 nan 0.000 0.482 143 H N -0.835 118.322 119.070 0.145 0.000 2.457 143 H HA 0.049 4.607 4.556 0.003 0.000 0.294 143 H C 0.540 175.985 175.328 0.194 0.000 1.064 143 H CA 1.319 57.439 56.048 0.120 0.000 1.330 143 H CB -0.051 29.743 29.762 0.054 0.000 1.395 143 H HN 0.218 nan 8.280 nan 0.000 0.541 144 K N 0.408 120.769 120.400 -0.065 0.000 2.374 144 K HA 0.047 4.369 4.320 0.004 0.000 0.196 144 K C 0.663 177.276 176.600 0.023 0.000 1.023 144 K CA -0.077 56.198 56.287 -0.020 0.000 1.103 144 K CB 0.093 32.473 32.500 -0.200 0.000 0.848 144 K HN 0.399 nan 8.250 nan 0.000 0.528 145 Y N -0.560 119.780 120.300 0.066 0.000 2.476 145 Y HA 0.046 4.598 4.550 0.004 0.000 0.283 145 Y C 1.612 177.573 175.900 0.101 0.000 1.109 145 Y CA 0.262 58.414 58.100 0.087 0.000 1.246 145 Y CB 0.041 38.564 38.460 0.104 0.000 1.068 145 Y HN 0.128 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.193 119.070 0.206 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.128 56.048 0.133 0.000 1.023 146 H CB 0.000 29.837 29.762 0.124 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496