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 2mhb_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 0.000 176.073 176.094 -0.035 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 Q N 1.969 121.744 119.800 -0.041 0.000 0.753 2 Q HA -0.026 4.297 4.340 -0.028 0.000 0.259 2 Q C 0.330 176.300 176.000 -0.051 0.000 1.078 2 Q CA 1.709 57.485 55.803 -0.045 0.000 0.583 2 Q CB -1.749 26.967 28.738 -0.035 0.000 4.824 2 Q HN 1.721 nan 8.270 nan 0.000 0.338 3 L N -4.692 116.504 121.223 -0.046 0.000 1.352 3 L HA 0.440 4.764 4.340 -0.028 0.000 0.501 3 L C 0.300 177.143 176.870 -0.044 0.000 0.787 3 L CA 0.725 55.537 54.840 -0.047 0.000 2.185 3 L CB -1.540 40.481 42.059 -0.062 0.000 1.278 3 L HN 1.649 nan 8.230 nan 0.000 0.482 4 S N -0.892 114.782 115.700 -0.044 0.000 2.630 4 S HA 0.479 4.933 4.470 -0.028 0.000 0.274 4 S C 0.276 174.852 174.600 -0.041 0.000 0.915 4 S CA 0.723 58.900 58.200 -0.038 0.000 1.079 4 S CB 0.032 63.210 63.200 -0.038 0.000 1.360 4 S HN 0.924 nan 8.310 nan 0.000 0.455 5 G N 0.033 108.813 108.800 -0.033 0.000 2.728 5 G HA2 0.214 4.158 3.960 -0.028 0.000 0.203 5 G HA3 0.214 4.158 3.960 -0.028 0.000 0.203 5 G C 0.743 175.626 174.900 -0.028 0.000 1.073 5 G CA 0.856 45.937 45.100 -0.031 0.000 0.778 5 G HN 0.621 nan 8.290 nan 0.000 0.553 6 E N 0.661 120.845 120.200 -0.027 0.000 2.299 6 E HA 0.095 4.428 4.350 -0.028 0.000 0.193 6 E C 2.162 178.743 176.600 -0.031 0.000 0.998 6 E CA 0.549 56.936 56.400 -0.023 0.000 0.851 6 E CB 0.133 29.821 29.700 -0.020 0.000 0.795 6 E HN 0.515 nan 8.360 nan 0.000 0.492 7 E N -0.023 120.152 120.200 -0.041 0.000 2.051 7 E HA -0.110 4.224 4.350 -0.028 0.000 0.189 7 E C 1.799 178.353 176.600 -0.077 0.000 0.979 7 E CA 0.767 57.132 56.400 -0.058 0.000 0.803 7 E CB 0.100 29.761 29.700 -0.066 0.000 0.761 7 E HN 0.072 nan 8.360 nan 0.000 0.451 8 K N 0.447 120.802 120.400 -0.074 0.000 2.097 8 K HA -0.124 4.179 4.320 -0.028 0.000 0.206 8 K C 2.079 178.641 176.600 -0.063 0.000 1.049 8 K CA 1.058 57.292 56.287 -0.088 0.000 0.933 8 K CB -0.092 32.364 32.500 -0.072 0.000 0.717 8 K HN 0.039 nan 8.250 nan 0.000 0.442 9 A N 1.203 124.000 122.820 -0.038 0.000 1.933 9 A HA -0.126 4.178 4.320 -0.028 0.000 0.218 9 A C 2.286 179.869 177.584 -0.003 0.000 1.175 9 A CA 1.871 53.900 52.037 -0.014 0.000 0.628 9 A CB -0.571 18.423 19.000 -0.010 0.000 0.814 9 A HN 0.348 nan 8.150 nan 0.000 0.444 10 A N -0.873 121.939 122.820 -0.013 0.000 1.968 10 A HA 0.136 4.440 4.320 -0.028 0.000 0.217 10 A C 2.139 179.746 177.584 0.038 0.000 1.169 10 A CA 1.447 53.488 52.037 0.006 0.000 0.638 10 A CB -0.570 18.425 19.000 -0.009 0.000 0.812 10 A HN 0.330 nan 8.150 nan 0.000 0.446 11 V N -0.081 119.821 119.914 -0.020 0.000 2.453 11 V HA -0.159 3.944 4.120 -0.028 0.000 0.247 11 V C 2.454 178.601 176.094 0.088 0.000 1.048 11 V CA 1.559 63.831 62.300 -0.046 0.000 1.049 11 V CB -0.514 31.093 31.823 -0.361 0.000 0.672 11 V HN 0.553 nan 8.190 nan 0.000 0.457 12 L N -0.101 121.141 121.223 0.031 0.000 2.131 12 L HA -0.028 4.296 4.340 -0.028 0.000 0.206 12 L C 2.621 179.580 176.870 0.149 0.000 1.087 12 L CA 1.302 56.182 54.840 0.068 0.000 0.767 12 L CB -0.608 41.476 42.059 0.041 0.000 0.917 12 L HN 0.350 nan 8.230 nan 0.000 0.441 13 A N -0.352 122.531 122.820 0.104 0.000 2.067 13 A HA -0.159 4.144 4.320 -0.028 0.000 0.219 13 A C 2.164 179.794 177.584 0.076 0.000 1.158 13 A CA 1.109 53.199 52.037 0.089 0.000 0.661 13 A CB -0.368 18.663 19.000 0.053 0.000 0.801 13 A HN 0.344 nan 8.150 nan 0.000 0.452 14 L N -1.727 119.549 121.223 0.088 0.000 2.131 14 L HA -0.008 4.315 4.340 -0.028 0.000 0.206 14 L C 2.239 179.112 176.870 0.004 0.000 1.087 14 L CA 1.158 55.971 54.840 -0.045 0.000 0.767 14 L CB -0.313 41.729 42.059 -0.029 0.000 0.917 14 L HN 0.673 nan 8.230 nan 0.000 0.441 15 W N 0.548 121.866 121.300 0.030 0.000 2.374 15 W HA -0.208 4.434 4.660 -0.030 0.000 0.288 15 W C 1.756 178.321 176.519 0.076 0.000 1.218 15 W CA 1.470 58.846 57.345 0.053 0.000 1.245 15 W CB -0.044 29.432 29.460 0.027 0.000 1.126 15 W HN 0.292 nan 8.180 nan 0.000 0.545 16 D N 0.152 120.683 120.400 0.219 0.000 2.190 16 D HA -0.186 4.438 4.640 -0.028 0.000 0.200 16 D C 1.522 177.867 176.300 0.075 0.000 0.992 16 D CA 1.626 55.722 54.000 0.161 0.000 0.854 16 D CB -0.091 40.789 40.800 0.133 0.000 0.936 16 D HN 0.240 nan 8.370 nan 0.000 0.462 17 K N -0.541 119.886 120.400 0.044 0.000 2.358 17 K HA 0.173 4.476 4.320 -0.028 0.000 0.200 17 K C -0.196 176.456 176.600 0.086 0.000 1.030 17 K CA -0.140 56.208 56.287 0.102 0.000 1.097 17 K CB 1.788 34.428 32.500 0.234 0.000 0.862 17 K HN -0.102 nan 8.250 nan 0.000 0.534 18 V N 3.027 122.853 119.914 -0.146 0.000 2.455 18 V HA 0.026 4.129 4.120 -0.028 0.000 0.273 18 V C 0.056 175.953 176.094 -0.328 0.000 1.045 18 V CA -0.682 61.402 62.300 -0.361 0.000 0.976 18 V CB 0.722 31.939 31.823 -1.011 0.000 0.993 18 V HN 0.248 nan 8.190 nan 0.000 0.475 19 N N 4.431 122.961 118.700 -0.284 0.000 2.469 19 N HA 0.132 4.855 4.740 -0.028 0.000 0.239 19 N C 0.962 176.343 175.510 -0.215 0.000 1.053 19 N CA -0.055 52.871 53.050 -0.205 0.000 0.937 19 N CB 1.034 39.411 38.487 -0.184 0.000 1.163 19 N HN 0.673 nan 8.380 nan 0.000 0.509 20 E N 1.935 122.055 120.200 -0.133 0.000 2.204 20 E HA -0.193 4.140 4.350 -0.028 0.000 0.194 20 E C 1.027 177.599 176.600 -0.046 0.000 0.989 20 E CA 0.778 57.139 56.400 -0.064 0.000 0.824 20 E CB 0.320 30.082 29.700 0.103 0.000 0.756 20 E HN 0.749 nan 8.360 nan 0.000 0.477 21 E N 1.401 121.570 120.200 -0.053 0.000 2.028 21 E HA -0.224 4.109 4.350 -0.028 0.000 0.191 21 E C 1.808 178.368 176.600 -0.067 0.000 0.988 21 E CA 1.117 57.489 56.400 -0.046 0.000 0.799 21 E CB 0.123 29.797 29.700 -0.043 0.000 0.755 21 E HN 0.215 nan 8.360 nan 0.000 0.447 22 E N -0.141 119.998 120.200 -0.102 0.000 2.047 22 E HA -0.154 4.180 4.350 -0.028 0.000 0.191 22 E C 2.220 178.732 176.600 -0.147 0.000 0.987 22 E CA 1.356 57.691 56.400 -0.110 0.000 0.799 22 E CB 0.148 29.767 29.700 -0.135 0.000 0.752 22 E HN 0.156 nan 8.360 nan 0.000 0.449 23 V N 0.526 120.280 119.914 -0.266 0.000 2.358 23 V HA -0.151 3.953 4.120 -0.028 0.000 0.246 23 V C 2.291 178.306 176.094 -0.133 0.000 1.047 23 V CA 1.913 64.037 62.300 -0.293 0.000 1.035 23 V CB -0.778 30.801 31.823 -0.407 0.000 0.658 23 V HN 0.402 nan 8.190 nan 0.000 0.452 24 G N -0.032 108.715 108.800 -0.088 0.000 2.408 24 G HA2 -0.095 3.848 3.960 -0.028 0.000 0.217 24 G HA3 -0.095 3.848 3.960 -0.028 0.000 0.217 24 G C 1.607 176.507 174.900 0.000 0.000 1.150 24 G CA 0.866 45.958 45.100 -0.014 0.000 0.776 24 G HN 0.569 nan 8.290 nan 0.000 0.542 25 G N 0.300 109.091 108.800 -0.015 0.000 2.404 25 G HA2 -0.152 3.792 3.960 -0.028 0.000 0.215 25 G HA3 -0.152 3.792 3.960 -0.028 0.000 0.215 25 G C 1.536 176.433 174.900 -0.005 0.000 1.174 25 G CA 1.089 46.185 45.100 -0.006 0.000 0.780 25 G HN 0.500 nan 8.290 nan 0.000 0.537 26 E N 0.287 120.483 120.200 -0.007 0.000 2.107 26 E HA 0.028 4.362 4.350 -0.028 0.000 0.191 26 E C 2.784 179.384 176.600 -0.001 0.000 0.982 26 E CA 0.744 57.145 56.400 0.001 0.000 0.809 26 E CB -0.125 29.595 29.700 0.034 0.000 0.756 26 E HN 0.340 nan 8.360 nan 0.000 0.459 27 A N 1.462 124.280 122.820 -0.003 0.000 1.873 27 A HA -0.136 4.168 4.320 -0.028 0.000 0.215 27 A C 2.197 179.801 177.584 0.033 0.000 1.186 27 A CA 0.810 52.851 52.037 0.007 0.000 0.616 27 A CB -0.702 18.294 19.000 -0.006 0.000 0.823 27 A HN 0.376 nan 8.150 nan 0.000 0.442 28 L N -0.630 120.615 121.223 0.037 0.000 2.083 28 L HA -0.134 4.190 4.340 -0.028 0.000 0.209 28 L C 2.509 179.373 176.870 -0.011 0.000 1.083 28 L CA 1.528 56.387 54.840 0.032 0.000 0.752 28 L CB -0.651 41.435 42.059 0.045 0.000 0.899 28 L HN 0.494 nan 8.230 nan 0.000 0.433 29 G N -0.812 107.982 108.800 -0.010 0.000 2.394 29 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.214 29 G HA3 -0.272 3.671 3.960 -0.028 0.000 0.214 29 G C 1.566 176.449 174.900 -0.027 0.000 1.176 29 G CA 0.300 45.386 45.100 -0.023 0.000 0.786 29 G HN 0.201 nan 8.290 nan 0.000 0.533 30 R N -0.177 120.313 120.500 -0.018 0.000 2.083 30 R HA -0.007 4.316 4.340 -0.028 0.000 0.237 30 R C 2.481 178.763 176.300 -0.030 0.000 1.137 30 R CA 1.026 57.108 56.100 -0.030 0.000 0.951 30 R CB -1.021 29.273 30.300 -0.010 0.000 0.851 30 R HN 0.387 nan 8.270 nan 0.000 0.434 31 L N 0.086 121.326 121.223 0.029 0.000 2.042 31 L HA -0.123 4.201 4.340 -0.028 0.000 0.210 31 L C 1.773 178.648 176.870 0.009 0.000 1.076 31 L CA 1.743 56.640 54.840 0.095 0.000 0.749 31 L CB -0.259 41.875 42.059 0.125 0.000 0.893 31 L HN 0.222 nan 8.230 nan 0.000 0.432 32 L N -1.998 119.207 121.223 -0.030 0.000 2.313 32 L HA -0.081 4.243 4.340 -0.028 0.000 0.214 32 L C 2.014 178.837 176.870 -0.079 0.000 1.119 32 L CA 0.185 55.000 54.840 -0.041 0.000 0.809 32 L CB -0.078 41.955 42.059 -0.042 0.000 0.933 32 L HN 0.120 nan 8.230 nan 0.000 0.449 33 V N -1.755 118.095 119.914 -0.106 0.000 2.949 33 V HA -0.048 4.056 4.120 -0.028 0.000 0.245 33 V C 2.000 177.969 176.094 -0.208 0.000 1.086 33 V CA 0.568 62.795 62.300 -0.122 0.000 1.097 33 V CB 1.110 32.876 31.823 -0.094 0.000 0.762 33 V HN 0.113 nan 8.190 nan 0.000 0.470 34 V N -1.488 118.222 119.914 -0.339 0.000 2.374 34 V HA -0.004 4.100 4.120 -0.028 0.000 0.241 34 V C 0.678 176.276 176.094 -0.826 0.000 1.034 34 V CA 0.910 62.842 62.300 -0.614 0.000 1.037 34 V CB -0.452 30.870 31.823 -0.834 0.000 0.682 34 V HN 0.503 nan 8.190 nan 0.000 0.463 35 Y N 1.941 122.017 120.300 -0.373 0.000 2.504 35 Y HA 0.400 4.947 4.550 -0.004 0.000 0.339 35 Y C -1.706 173.738 175.900 -0.760 0.000 0.974 35 Y CA -2.885 54.652 58.100 -0.939 0.000 1.232 35 Y CB 0.480 38.255 38.460 -1.142 0.000 1.108 35 Y HN 0.138 nan 8.280 nan 0.000 0.509 36 P HA -0.046 nan 4.420 nan 0.000 0.245 36 P C 0.670 177.981 177.300 0.018 0.000 1.206 36 P CA 0.524 63.548 63.100 -0.126 0.000 0.781 36 P CB 0.011 31.692 31.700 -0.030 0.000 0.994 37 W N 0.809 122.200 121.300 0.151 0.000 2.678 37 W HA 0.036 4.679 4.660 -0.028 0.000 0.256 37 W C 1.470 178.088 176.519 0.166 0.000 1.280 37 W CA 1.402 58.817 57.345 0.115 0.000 1.345 37 W CB -2.127 27.396 29.460 0.105 0.000 1.118 37 W HN -0.105 nan 8.180 nan 0.000 0.629 38 T N -1.841 112.719 114.554 0.011 0.000 3.035 38 T HA -0.111 4.223 4.350 -0.028 0.000 0.268 38 T C 1.526 176.468 174.700 0.403 0.000 1.109 38 T CA 1.220 63.509 62.100 0.316 0.000 1.119 38 T CB -0.489 68.473 68.868 0.157 0.000 0.900 38 T HN 0.425 nan 8.240 nan 0.000 0.503 39 Q N 0.524 120.455 119.800 0.219 0.000 2.291 39 Q HA -0.053 4.270 4.340 -0.028 0.000 0.206 39 Q C 2.474 178.562 176.000 0.147 0.000 0.976 39 Q CA 0.908 56.838 55.803 0.212 0.000 0.875 39 Q CB -0.256 28.547 28.738 0.107 0.000 0.927 39 Q HN 0.555 nan 8.270 nan 0.000 0.450 40 R N 0.238 120.760 120.500 0.037 0.000 2.120 40 R HA -0.129 4.194 4.340 -0.028 0.000 0.234 40 R C 1.264 177.404 176.300 -0.266 0.000 1.123 40 R CA 1.129 57.130 56.100 -0.164 0.000 0.975 40 R CB -0.025 30.077 30.300 -0.330 0.000 0.866 40 R HN 0.233 nan 8.270 nan 0.000 0.446 41 F N -1.151 118.703 119.950 -0.160 0.000 2.780 41 F HA 0.084 4.591 4.527 -0.034 0.000 0.299 41 F C 0.462 175.778 175.800 -0.807 0.000 1.146 41 F CA 0.317 58.032 58.000 -0.475 0.000 1.428 41 F CB 0.405 39.026 39.000 -0.632 0.000 1.115 41 F HN -0.084 nan 8.300 nan 0.000 0.583 42 F N -0.679 119.177 119.950 -0.157 0.000 2.879 42 F HA 0.205 4.713 4.527 -0.032 0.000 0.354 42 F C 1.103 176.688 175.800 -0.358 0.000 1.291 42 F CA -0.537 57.131 58.000 -0.552 0.000 1.238 42 F CB -0.179 38.399 39.000 -0.704 0.000 1.005 42 F HN -0.138 nan 8.300 nan 0.000 0.508 43 D N 0.148 120.503 120.400 -0.076 0.000 2.183 43 D HA -0.136 4.488 4.640 -0.028 0.000 0.203 43 D C 2.343 178.684 176.300 0.068 0.000 0.969 43 D CA 1.557 55.562 54.000 0.008 0.000 0.842 43 D CB 0.118 40.909 40.800 -0.016 0.000 0.957 43 D HN 0.319 nan 8.370 nan 0.000 0.484 44 S N -0.215 115.524 115.700 0.065 0.000 2.469 44 S HA -0.104 4.350 4.470 -0.028 0.000 0.238 44 S C 1.919 176.729 174.600 0.350 0.000 0.998 44 S CA 0.452 58.755 58.200 0.172 0.000 0.957 44 S CB -0.982 62.322 63.200 0.173 0.000 0.764 44 S HN 0.323 nan 8.310 nan 0.000 0.514 45 F N 2.287 122.292 119.950 0.093 0.000 2.748 45 F HA 0.247 4.758 4.527 -0.026 0.000 0.299 45 F C 2.135 177.967 175.800 0.054 0.000 1.154 45 F CA -0.145 57.902 58.000 0.078 0.000 1.446 45 F CB -0.303 38.754 39.000 0.095 0.000 1.112 45 F HN 0.587 nan 8.300 nan 0.000 0.584 46 G N 0.725 109.663 108.800 0.231 0.000 2.603 46 G HA2 -0.305 3.638 3.960 -0.028 0.000 0.245 46 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.245 46 G C -0.791 174.176 174.900 0.111 0.000 1.195 46 G CA -0.194 44.986 45.100 0.133 0.000 0.953 46 G HN 0.179 nan 8.290 nan 0.000 0.566 47 D N 1.954 122.404 120.400 0.084 0.000 2.344 47 D HA 0.481 5.104 4.640 -0.028 0.000 0.253 47 D C 1.160 177.501 176.300 0.069 0.000 1.255 47 D CA 0.086 54.124 54.000 0.064 0.000 0.894 47 D CB -0.149 40.677 40.800 0.042 0.000 1.067 47 D HN 0.466 nan 8.370 nan 0.000 0.492 48 L N 2.445 123.709 121.223 0.069 0.000 3.202 48 L HA 0.191 4.514 4.340 -0.028 0.000 0.278 48 L C 1.568 178.461 176.870 0.038 0.000 1.268 48 L CA -0.280 54.595 54.840 0.058 0.000 1.034 48 L CB 0.359 42.464 42.059 0.077 0.000 1.407 48 L HN 0.139 nan 8.230 nan 0.000 0.581 49 S N 1.043 116.762 115.700 0.031 0.000 2.481 49 S HA -0.029 4.425 4.470 -0.028 0.000 0.231 49 S C 0.531 175.139 174.600 0.012 0.000 0.996 49 S CA 0.826 59.039 58.200 0.022 0.000 0.942 49 S CB -0.336 62.876 63.200 0.021 0.000 0.768 49 S HN 0.813 nan 8.310 nan 0.000 0.520 50 N N -1.376 117.329 118.700 0.009 0.000 2.396 50 N HA 0.350 5.074 4.740 -0.028 0.000 0.275 50 N C -2.874 172.632 175.510 -0.006 0.000 1.218 50 N CA -1.659 51.390 53.050 -0.001 0.000 0.812 50 N CB 0.966 39.453 38.487 -0.001 0.000 1.592 50 N HN -0.349 nan 8.380 nan 0.000 0.480 51 P HA -0.171 nan 4.420 nan 0.000 0.218 51 P C 1.250 178.539 177.300 -0.018 0.000 1.152 51 P CA 2.153 65.239 63.100 -0.022 0.000 0.857 51 P CB -0.203 31.480 31.700 -0.029 0.000 0.787 52 G N 0.055 108.846 108.800 -0.014 0.000 2.402 52 G HA2 -0.139 3.805 3.960 -0.028 0.000 0.216 52 G HA3 -0.139 3.805 3.960 -0.028 0.000 0.216 52 G C 1.748 176.643 174.900 -0.008 0.000 1.162 52 G CA 0.909 46.001 45.100 -0.013 0.000 0.777 52 G HN 0.385 nan 8.290 nan 0.000 0.539 53 A N -0.078 122.741 122.820 -0.002 0.000 2.014 53 A HA 0.256 4.559 4.320 -0.028 0.000 0.218 53 A C 2.518 180.108 177.584 0.010 0.000 1.163 53 A CA 1.389 53.429 52.037 0.005 0.000 0.652 53 A CB -0.279 18.728 19.000 0.012 0.000 0.808 53 A HN 0.219 nan 8.150 nan 0.000 0.449 54 V N -0.029 119.890 119.914 0.007 0.000 2.255 54 V HA -0.235 3.868 4.120 -0.028 0.000 0.243 54 V C 2.620 178.713 176.094 -0.001 0.000 1.038 54 V CA 1.932 64.238 62.300 0.010 0.000 1.008 54 V CB -0.582 31.241 31.823 -0.000 0.000 0.645 54 V HN 0.496 nan 8.190 nan 0.000 0.449 55 M N 0.484 120.077 119.600 -0.011 0.000 2.279 55 M HA -0.034 4.429 4.480 -0.028 0.000 0.264 55 M C 2.007 178.297 176.300 -0.017 0.000 1.062 55 M CA 1.818 57.108 55.300 -0.017 0.000 1.099 55 M CB -1.451 31.135 32.600 -0.022 0.000 1.394 55 M HN 0.460 nan 8.290 nan 0.000 0.426 56 G N 0.051 108.843 108.800 -0.014 0.000 3.042 56 G HA2 -0.061 3.883 3.960 -0.028 0.000 0.212 56 G HA3 -0.061 3.883 3.960 -0.028 0.000 0.212 56 G C 0.492 175.380 174.900 -0.019 0.000 1.166 56 G CA -0.249 44.841 45.100 -0.017 0.000 0.767 56 G HN 0.353 nan 8.290 nan 0.000 0.546 57 N N 0.986 119.676 118.700 -0.016 0.000 2.430 57 N HA 0.188 4.912 4.740 -0.028 0.000 0.265 57 N C -1.755 173.719 175.510 -0.061 0.000 1.100 57 N CA -1.655 51.380 53.050 -0.024 0.000 0.961 57 N CB 2.222 40.712 38.487 0.005 0.000 1.075 57 N HN -0.161 nan 8.380 nan 0.000 0.478 58 P HA -0.030 nan 4.420 nan 0.000 0.221 58 P C 0.959 178.167 177.300 -0.153 0.000 1.150 58 P CA 1.030 64.076 63.100 -0.089 0.000 0.800 58 P CB 0.469 32.123 31.700 -0.076 0.000 0.787 59 K N -0.695 119.547 120.400 -0.264 0.000 2.167 59 K HA 0.019 4.322 4.320 -0.028 0.000 0.203 59 K C 1.882 178.158 176.600 -0.540 0.000 1.052 59 K CA 0.798 56.758 56.287 -0.546 0.000 0.956 59 K CB -0.669 31.250 32.500 -0.968 0.000 0.735 59 K HN 0.059 nan 8.250 nan 0.000 0.451 60 V N 1.579 121.321 119.914 -0.287 0.000 2.358 60 V HA -0.236 3.868 4.120 -0.028 0.000 0.246 60 V C 2.401 178.488 176.094 -0.012 0.000 1.047 60 V CA 1.692 63.966 62.300 -0.044 0.000 1.035 60 V CB -0.306 31.525 31.823 0.014 0.000 0.658 60 V HN 0.279 nan 8.190 nan 0.000 0.452 61 K N 0.229 120.600 120.400 -0.048 0.000 2.057 61 K HA -0.090 4.213 4.320 -0.028 0.000 0.206 61 K C 2.132 178.724 176.600 -0.014 0.000 1.050 61 K CA 1.480 57.751 56.287 -0.026 0.000 0.935 61 K CB -0.382 32.096 32.500 -0.037 0.000 0.715 61 K HN 0.416 nan 8.250 nan 0.000 0.439 62 A N -0.343 122.457 122.820 -0.035 0.000 1.929 62 A HA -0.172 4.132 4.320 -0.028 0.000 0.216 62 A C 1.962 179.575 177.584 0.049 0.000 1.176 62 A CA 1.798 53.827 52.037 -0.013 0.000 0.628 62 A CB -0.807 18.166 19.000 -0.045 0.000 0.816 62 A HN 0.553 nan 8.150 nan 0.000 0.444 63 H N -0.444 118.626 119.070 0.001 0.000 2.428 63 H HA 0.052 4.590 4.556 -0.029 0.000 0.296 63 H C 2.083 177.496 175.328 0.142 0.000 1.062 63 H CA 1.554 57.680 56.048 0.130 0.000 1.350 63 H CB -0.367 29.567 29.762 0.286 0.000 1.403 63 H HN 0.342 nan 8.280 nan 0.000 0.533 64 G N 0.643 109.493 108.800 0.083 0.000 2.408 64 G HA2 -0.254 3.689 3.960 -0.028 0.000 0.217 64 G HA3 -0.254 3.689 3.960 -0.028 0.000 0.217 64 G C 1.725 176.645 174.900 0.033 0.000 1.150 64 G CA 0.581 45.712 45.100 0.052 0.000 0.776 64 G HN 0.309 nan 8.290 nan 0.000 0.542 65 K N 0.507 120.920 120.400 0.023 0.000 2.097 65 K HA -0.044 4.260 4.320 -0.028 0.000 0.205 65 K C 2.284 178.930 176.600 0.077 0.000 1.050 65 K CA 0.803 57.113 56.287 0.038 0.000 0.938 65 K CB -0.121 32.382 32.500 0.005 0.000 0.718 65 K HN 0.020 nan 8.250 nan 0.000 0.442 66 K N 0.744 121.156 120.400 0.020 0.000 2.155 66 K HA -0.024 4.279 4.320 -0.028 0.000 0.203 66 K C 2.143 178.799 176.600 0.093 0.000 1.052 66 K CA 0.573 56.886 56.287 0.043 0.000 0.948 66 K CB -0.400 32.085 32.500 -0.025 0.000 0.728 66 K HN -0.005 nan 8.250 nan 0.000 0.448 67 V N 1.367 121.296 119.914 0.026 0.000 2.358 67 V HA -0.165 3.939 4.120 -0.028 0.000 0.246 67 V C 2.276 178.574 176.094 0.342 0.000 1.047 67 V CA 1.096 63.481 62.300 0.142 0.000 1.035 67 V CB -0.259 31.640 31.823 0.128 0.000 0.658 67 V HN 0.212 nan 8.190 nan 0.000 0.452 68 L N -0.558 120.858 121.223 0.321 0.000 2.291 68 L HA -0.101 4.223 4.340 -0.028 0.000 0.214 68 L C 2.330 179.510 176.870 0.516 0.000 1.120 68 L CA 1.757 56.853 54.840 0.427 0.000 0.799 68 L CB -1.174 41.028 42.059 0.237 0.000 0.925 68 L HN 0.486 nan 8.230 nan 0.000 0.446 69 H N -0.248 118.991 119.070 0.283 0.000 2.363 69 H HA -0.110 4.430 4.556 -0.028 0.000 0.301 69 H C 2.413 177.877 175.328 0.225 0.000 1.074 69 H CA 1.789 57.987 56.048 0.250 0.000 1.354 69 H CB 0.336 30.188 29.762 0.149 0.000 1.397 69 H HN 0.362 nan 8.280 nan 0.000 0.516 70 S N -1.165 114.649 115.700 0.189 0.000 2.414 70 S HA -0.115 4.339 4.470 -0.028 0.000 0.227 70 S C 2.173 176.854 174.600 0.135 0.000 1.022 70 S CA 0.591 58.827 58.200 0.060 0.000 0.958 70 S CB -0.833 62.431 63.200 0.107 0.000 0.797 70 S HN 0.371 nan 8.310 nan 0.000 0.493 71 F N 2.747 122.794 119.950 0.162 0.000 2.161 71 F HA 0.038 4.545 4.527 -0.033 0.000 0.300 71 F C 2.675 178.367 175.800 -0.181 0.000 1.089 71 F CA 1.197 59.261 58.000 0.107 0.000 1.282 71 F CB -0.625 38.486 39.000 0.185 0.000 1.010 71 F HN 0.417 nan 8.300 nan 0.000 0.485 72 G N -1.122 107.701 108.800 0.038 0.000 2.422 72 G HA2 -0.193 3.751 3.960 -0.028 0.000 0.218 72 G HA3 -0.193 3.751 3.960 -0.028 0.000 0.218 72 G C 1.532 176.292 174.900 -0.235 0.000 1.140 72 G CA 0.463 45.360 45.100 -0.338 0.000 0.775 72 G HN 0.168 nan 8.290 nan 0.000 0.545 73 E N 0.762 120.891 120.200 -0.118 0.000 2.208 73 E HA -0.017 4.317 4.350 -0.028 0.000 0.193 73 E C 2.704 179.324 176.600 0.034 0.000 0.988 73 E CA 0.782 57.173 56.400 -0.014 0.000 0.828 73 E CB -0.512 29.074 29.700 -0.190 0.000 0.763 73 E HN 0.330 nan 8.360 nan 0.000 0.478 74 G N 0.493 109.259 108.800 -0.058 0.000 2.421 74 G HA2 -0.204 3.740 3.960 -0.028 0.000 0.216 74 G HA3 -0.204 3.740 3.960 -0.028 0.000 0.216 74 G C 1.776 176.637 174.900 -0.066 0.000 1.171 74 G CA 0.778 45.918 45.100 0.067 0.000 0.775 74 G HN 0.220 nan 8.290 nan 0.000 0.543 75 V N 0.158 119.890 119.914 -0.303 0.000 2.667 75 V HA -0.095 4.008 4.120 -0.028 0.000 0.252 75 V C 2.160 177.980 176.094 -0.457 0.000 1.065 75 V CA 1.698 63.709 62.300 -0.482 0.000 1.083 75 V CB -0.546 30.727 31.823 -0.917 0.000 0.692 75 V HN 0.535 nan 8.190 nan 0.000 0.468 76 H N -1.804 117.101 119.070 -0.274 0.000 2.539 76 H HA 0.159 4.699 4.556 -0.026 0.000 0.267 76 H C 0.706 175.695 175.328 -0.565 0.000 0.982 76 H CA 0.433 56.259 56.048 -0.369 0.000 1.146 76 H CB 0.231 29.757 29.762 -0.392 0.000 1.382 76 H HN 0.454 nan 8.280 nan 0.000 0.577 77 H N 0.265 119.310 119.070 -0.042 0.000 2.676 77 H HA 0.107 4.646 4.556 -0.028 0.000 0.238 77 H C 0.969 176.265 175.328 -0.053 0.000 1.276 77 H CA 0.017 56.035 56.048 -0.051 0.000 0.983 77 H CB 0.477 30.190 29.762 -0.081 0.000 2.000 77 H HN 0.293 nan 8.280 nan 0.000 0.584 78 L N -0.424 120.800 121.223 0.002 0.000 2.187 78 L HA -0.157 4.167 4.340 -0.028 0.000 0.213 78 L C 1.619 178.487 176.870 -0.004 0.000 1.100 78 L CA 1.043 55.874 54.840 -0.015 0.000 0.765 78 L CB -0.141 41.881 42.059 -0.062 0.000 0.904 78 L HN 0.095 nan 8.230 nan 0.000 0.437 79 D N 0.035 120.437 120.400 0.003 0.000 2.263 79 D HA -0.145 4.479 4.640 -0.028 0.000 0.208 79 D C 1.124 177.430 176.300 0.009 0.000 0.971 79 D CA 1.104 55.105 54.000 0.003 0.000 0.867 79 D CB -0.063 40.740 40.800 0.005 0.000 0.929 79 D HN 0.336 nan 8.370 nan 0.000 0.492 80 N N 0.155 118.871 118.700 0.026 0.000 2.672 80 N HA 0.012 4.735 4.740 -0.028 0.000 0.295 80 N C 0.450 175.969 175.510 0.015 0.000 1.924 80 N CA -0.245 52.811 53.050 0.010 0.000 0.851 80 N CB 0.170 38.657 38.487 0.000 0.000 1.281 80 N HN -0.166 nan 8.380 nan 0.000 0.494 81 L N 1.407 122.653 121.223 0.038 0.000 2.046 81 L HA -0.061 4.262 4.340 -0.028 0.000 0.208 81 L C 2.031 178.980 176.870 0.131 0.000 1.077 81 L CA 1.883 56.792 54.840 0.114 0.000 0.747 81 L CB -0.316 41.785 42.059 0.070 0.000 0.896 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 K N -1.430 118.994 120.400 0.039 0.000 2.288 82 K HA 0.000 4.304 4.320 -0.028 0.000 0.201 82 K C 1.952 178.582 176.600 0.049 0.000 1.048 82 K CA 0.893 57.194 56.287 0.024 0.000 0.956 82 K CB -0.369 32.080 32.500 -0.084 0.000 0.746 82 K HN 0.405 nan 8.250 nan 0.000 0.461 83 G N -0.185 108.619 108.800 0.008 0.000 2.492 83 G HA2 -0.123 3.820 3.960 -0.028 0.000 0.214 83 G HA3 -0.123 3.820 3.960 -0.028 0.000 0.214 83 G C 1.375 176.219 174.900 -0.094 0.000 1.147 83 G CA 0.490 45.574 45.100 -0.027 0.000 0.809 83 G HN 0.153 nan 8.290 nan 0.000 0.533 84 T N 0.659 115.117 114.554 -0.161 0.000 2.867 84 T HA 0.007 4.341 4.350 -0.028 0.000 0.268 84 T C 1.575 175.979 174.700 -0.494 0.000 1.057 84 T CA 0.675 62.530 62.100 -0.409 0.000 1.136 84 T CB -0.237 68.301 68.868 -0.550 0.000 0.874 84 T HN 0.274 nan 8.240 nan 0.000 0.466 85 F N 0.421 120.304 119.950 -0.112 0.000 2.695 85 F HA 0.477 4.993 4.527 -0.019 0.000 0.303 85 F C 2.152 177.914 175.800 -0.063 0.000 1.091 85 F CA -0.431 57.500 58.000 -0.115 0.000 1.300 85 F CB -0.143 38.757 39.000 -0.167 0.000 1.071 85 F HN 0.065 nan 8.300 nan 0.000 0.578 86 A N 0.752 123.632 122.820 0.099 0.000 1.873 86 A HA -0.240 4.064 4.320 -0.028 0.000 0.218 86 A C 2.477 180.103 177.584 0.070 0.000 1.193 86 A CA 2.194 54.287 52.037 0.093 0.000 0.629 86 A CB -1.166 17.869 19.000 0.059 0.000 0.826 86 A HN 0.325 nan 8.150 nan 0.000 0.447 87 A N -0.663 122.179 122.820 0.036 0.000 1.902 87 A HA -0.044 4.260 4.320 -0.028 0.000 0.217 87 A C 2.172 179.796 177.584 0.067 0.000 1.181 87 A CA 1.569 53.625 52.037 0.031 0.000 0.623 87 A CB -0.559 18.444 19.000 0.006 0.000 0.818 87 A HN 0.492 nan 8.150 nan 0.000 0.443 88 L N -0.583 120.701 121.223 0.101 0.000 2.217 88 L HA -0.093 4.231 4.340 -0.028 0.000 0.211 88 L C 2.864 179.864 176.870 0.216 0.000 1.107 88 L CA 1.261 56.211 54.840 0.183 0.000 0.783 88 L CB -0.268 41.910 42.059 0.199 0.000 0.919 88 L HN 0.553 nan 8.230 nan 0.000 0.442 89 S N -0.138 115.640 115.700 0.130 0.000 2.406 89 S HA -0.227 4.227 4.470 -0.028 0.000 0.228 89 S C 1.901 176.572 174.600 0.119 0.000 1.020 89 S CA 1.447 59.729 58.200 0.137 0.000 0.965 89 S CB -0.034 63.252 63.200 0.145 0.000 0.798 89 S HN 0.551 nan 8.310 nan 0.000 0.488 90 E N 0.083 120.319 120.200 0.059 0.000 2.107 90 E HA -0.113 4.221 4.350 -0.028 0.000 0.191 90 E C 2.127 178.701 176.600 -0.044 0.000 0.982 90 E CA 1.041 57.427 56.400 -0.023 0.000 0.809 90 E CB -0.328 29.363 29.700 -0.015 0.000 0.756 90 E HN 0.526 nan 8.360 nan 0.000 0.459 91 L N 0.752 121.984 121.223 0.015 0.000 2.046 91 L HA -0.132 4.192 4.340 -0.028 0.000 0.208 91 L C 1.915 178.713 176.870 -0.119 0.000 1.077 91 L CA 2.051 56.861 54.840 -0.050 0.000 0.747 91 L CB -0.485 41.559 42.059 -0.025 0.000 0.896 91 L HN 0.162 nan 8.230 nan 0.000 0.432 92 H N -2.380 116.673 119.070 -0.028 0.000 2.470 92 H HA -0.070 4.470 4.556 -0.027 0.000 0.289 92 H C 2.174 177.476 175.328 -0.042 0.000 1.033 92 H CA 1.469 57.537 56.048 0.033 0.000 1.331 92 H CB -0.109 29.785 29.762 0.220 0.000 1.414 92 H HN 0.562 nan 8.280 nan 0.000 0.545 93 C N -0.156 119.092 119.300 -0.087 0.000 2.664 93 C HA -0.009 4.435 4.460 -0.028 0.000 0.285 93 C C 2.228 176.934 174.990 -0.474 0.000 1.386 93 C CA 0.402 59.139 59.018 -0.469 0.000 1.753 93 C CB -0.257 26.719 27.740 -1.273 0.000 2.115 93 C HN 0.461 nan 8.230 nan 0.000 0.577 94 D N 0.886 121.057 120.400 -0.383 0.000 2.117 94 D HA -0.104 4.520 4.640 -0.028 0.000 0.197 94 D C 2.088 178.129 176.300 -0.432 0.000 0.987 94 D CA 1.254 55.079 54.000 -0.291 0.000 0.829 94 D CB -0.317 40.384 40.800 -0.166 0.000 0.961 94 D HN 0.431 nan 8.370 nan 0.000 0.460 95 K N 0.528 120.681 120.400 -0.412 0.000 2.121 95 K HA 0.138 4.441 4.320 -0.028 0.000 0.203 95 K C 2.135 178.470 176.600 -0.441 0.000 1.041 95 K CA 0.403 56.481 56.287 -0.349 0.000 0.969 95 K CB -0.256 32.130 32.500 -0.190 0.000 0.799 95 K HN 0.146 nan 8.250 nan 0.000 0.456 96 L N -0.080 120.911 121.223 -0.386 0.000 2.416 96 L HA 0.109 4.433 4.340 -0.028 0.000 0.216 96 L C -0.187 176.690 176.870 0.012 0.000 1.098 96 L CA 0.088 54.825 54.840 -0.171 0.000 0.840 96 L CB -0.339 41.606 42.059 -0.191 0.000 0.981 96 L HN 0.297 nan 8.230 nan 0.000 0.462 97 H N -0.537 118.567 119.070 0.056 0.000 2.819 97 H HA -0.093 4.445 4.556 -0.030 0.000 0.323 97 H C -0.397 175.042 175.328 0.186 0.000 1.243 97 H CA 0.081 56.193 56.048 0.106 0.000 1.163 97 H CB -2.003 27.829 29.762 0.117 0.000 1.493 97 H HN 0.065 nan 8.280 nan 0.000 0.434 98 V N 1.333 121.312 119.914 0.108 0.000 2.406 98 V HA 0.047 4.151 4.120 -0.028 0.000 0.272 98 V C 1.164 177.239 176.094 -0.030 0.000 1.043 98 V CA -0.461 61.786 62.300 -0.087 0.000 0.915 98 V CB 1.883 33.529 31.823 -0.294 0.000 0.988 98 V HN 0.351 nan 8.190 nan 0.000 0.466 99 D N 6.569 126.967 120.400 -0.003 0.000 2.455 99 D HA 0.060 4.683 4.640 -0.028 0.000 0.241 99 D C -1.750 174.297 176.300 -0.422 0.000 1.138 99 D CA -1.081 52.859 54.000 -0.100 0.000 0.877 99 D CB 2.084 42.866 40.800 -0.029 0.000 1.187 99 D HN 0.254 nan 8.370 nan 0.000 0.451 100 P HA -0.053 nan 4.420 nan 0.000 0.233 100 P C 0.848 177.826 177.300 -0.538 0.000 1.167 100 P CA 0.481 63.063 63.100 -0.863 0.000 0.770 100 P CB 0.316 31.697 31.700 -0.532 0.000 0.837 101 E N 0.371 120.388 120.200 -0.305 0.000 2.209 101 E HA -0.197 4.136 4.350 -0.028 0.000 0.196 101 E C 1.573 178.104 176.600 -0.115 0.000 0.993 101 E CA 1.365 57.672 56.400 -0.154 0.000 0.819 101 E CB -0.806 28.837 29.700 -0.095 0.000 0.745 101 E HN 0.144 nan 8.360 nan 0.000 0.477 102 N N -0.607 117.984 118.700 -0.181 0.000 2.409 102 N HA -0.074 4.650 4.740 -0.028 0.000 0.179 102 N C 1.037 176.605 175.510 0.097 0.000 1.032 102 N CA 0.522 53.558 53.050 -0.024 0.000 0.898 102 N CB -0.120 38.377 38.487 0.017 0.000 0.971 102 N HN 0.213 nan 8.380 nan 0.000 0.441 103 F N 1.647 121.590 119.950 -0.012 0.000 2.186 103 F HA 0.003 4.522 4.527 -0.013 0.000 0.299 103 F C 2.515 178.313 175.800 -0.002 0.000 1.090 103 F CA 0.482 58.459 58.000 -0.038 0.000 1.307 103 F CB -0.796 38.133 39.000 -0.118 0.000 1.019 103 F HN 0.045 nan 8.300 nan 0.000 0.489 104 R N 0.540 121.128 120.500 0.147 0.000 2.090 104 R HA -0.073 4.251 4.340 -0.028 0.000 0.228 104 R C 2.097 178.444 176.300 0.079 0.000 1.110 104 R CA 0.972 57.128 56.100 0.093 0.000 0.973 104 R CB -0.398 29.924 30.300 0.037 0.000 0.869 104 R HN 0.272 nan 8.270 nan 0.000 0.440 105 L N 0.479 121.720 121.223 0.029 0.000 2.027 105 L HA -0.150 4.174 4.340 -0.028 0.000 0.206 105 L C 2.335 179.239 176.870 0.056 0.000 1.074 105 L CA 0.689 55.486 54.840 -0.072 0.000 0.745 105 L CB -0.457 41.435 42.059 -0.279 0.000 0.898 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 L N 0.188 121.491 121.223 0.133 0.000 2.141 106 L HA -0.043 4.280 4.340 -0.028 0.000 0.209 106 L C 2.227 179.219 176.870 0.203 0.000 1.094 106 L CA 1.962 56.919 54.840 0.195 0.000 0.763 106 L CB -1.043 41.174 42.059 0.263 0.000 0.908 106 L HN 0.109 nan 8.230 nan 0.000 0.437 107 G N -1.074 107.863 108.800 0.228 0.000 2.421 107 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.217 107 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.217 107 G C 1.432 176.419 174.900 0.145 0.000 1.143 107 G CA 0.509 45.759 45.100 0.250 0.000 0.784 107 G HN 0.402 nan 8.290 nan 0.000 0.541 108 N N 0.193 118.973 118.700 0.134 0.000 2.171 108 N HA -0.098 4.626 4.740 -0.028 0.000 0.184 108 N C 2.332 177.908 175.510 0.109 0.000 1.021 108 N CA 1.178 54.301 53.050 0.122 0.000 0.854 108 N CB -0.426 38.132 38.487 0.118 0.000 0.994 108 N HN 0.183 nan 8.380 nan 0.000 0.426 109 V N 1.150 121.137 119.914 0.122 0.000 2.427 109 V HA -0.079 4.025 4.120 -0.028 0.000 0.248 109 V C 2.036 178.147 176.094 0.029 0.000 1.051 109 V CA 1.127 63.489 62.300 0.103 0.000 1.048 109 V CB -0.412 31.499 31.823 0.147 0.000 0.666 109 V HN 0.288 nan 8.190 nan 0.000 0.456 110 L N -0.222 121.003 121.223 0.004 0.000 2.042 110 L HA -0.148 4.176 4.340 -0.028 0.000 0.210 110 L C 2.527 179.324 176.870 -0.121 0.000 1.076 110 L CA 2.363 57.142 54.840 -0.101 0.000 0.749 110 L CB -0.271 41.648 42.059 -0.234 0.000 0.893 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 V N -0.857 119.031 119.914 -0.043 0.000 2.515 111 V HA -0.223 3.881 4.120 -0.028 0.000 0.250 111 V C 2.404 178.433 176.094 -0.109 0.000 1.058 111 V CA 1.254 63.535 62.300 -0.031 0.000 1.064 111 V CB 0.154 32.061 31.823 0.140 0.000 0.675 111 V HN 0.273 nan 8.190 nan 0.000 0.461 112 V N -0.578 119.312 119.914 -0.040 0.000 2.548 112 V HA -0.144 3.959 4.120 -0.028 0.000 0.249 112 V C 2.310 178.346 176.094 -0.097 0.000 1.055 112 V CA 1.467 63.746 62.300 -0.035 0.000 1.065 112 V CB 0.043 31.874 31.823 0.014 0.000 0.681 112 V HN 0.413 nan 8.190 nan 0.000 0.462 113 V N -0.427 119.426 119.914 -0.101 0.000 2.407 113 V HA -0.152 3.951 4.120 -0.028 0.000 0.245 113 V C 2.249 178.291 176.094 -0.086 0.000 1.041 113 V CA 1.478 63.744 62.300 -0.056 0.000 1.040 113 V CB -0.365 31.438 31.823 -0.034 0.000 0.671 113 V HN 0.420 nan 8.190 nan 0.000 0.455 114 L N 0.147 121.201 121.223 -0.282 0.000 2.083 114 L HA -0.155 4.169 4.340 -0.028 0.000 0.209 114 L C 2.673 179.234 176.870 -0.516 0.000 1.083 114 L CA 1.513 56.108 54.840 -0.409 0.000 0.752 114 L CB -0.642 40.976 42.059 -0.735 0.000 0.899 114 L HN 0.375 nan 8.230 nan 0.000 0.433 115 A N -0.296 122.138 122.820 -0.643 0.000 1.898 115 A HA -0.209 4.094 4.320 -0.028 0.000 0.216 115 A C 2.422 179.932 177.584 -0.123 0.000 1.181 115 A CA 1.360 53.157 52.037 -0.401 0.000 0.620 115 A CB -0.471 18.466 19.000 -0.105 0.000 0.819 115 A HN 0.291 nan 8.150 nan 0.000 0.442 116 R N -1.358 119.063 120.500 -0.132 0.000 2.075 116 R HA -0.135 4.188 4.340 -0.028 0.000 0.232 116 R C 2.055 178.225 176.300 -0.218 0.000 1.126 116 R CA 1.490 57.500 56.100 -0.150 0.000 0.963 116 R CB -0.332 29.857 30.300 -0.185 0.000 0.858 116 R HN 0.688 nan 8.270 nan 0.000 0.435 117 H N -1.646 117.276 119.070 -0.246 0.000 2.436 117 H HA -0.059 4.480 4.556 -0.029 0.000 0.294 117 H C 1.269 176.276 175.328 -0.535 0.000 1.048 117 H CA 1.306 57.106 56.048 -0.413 0.000 1.353 117 H CB 0.197 29.616 29.762 -0.573 0.000 1.414 117 H HN 0.224 nan 8.280 nan 0.000 0.536 118 F N -0.151 119.783 119.950 -0.027 0.000 2.731 118 F HA 0.182 4.692 4.527 -0.029 0.000 0.298 118 F C 1.888 177.711 175.800 0.038 0.000 1.106 118 F CA 0.325 58.326 58.000 0.002 0.000 1.329 118 F CB 0.622 39.628 39.000 0.009 0.000 1.100 118 F HN 0.215 nan 8.300 nan 0.000 0.592 119 G N 1.277 110.174 108.800 0.162 0.000 2.611 119 G HA2 -0.398 3.545 3.960 -0.028 0.000 0.301 119 G HA3 -0.398 3.545 3.960 -0.028 0.000 0.301 119 G C 1.121 176.124 174.900 0.173 0.000 1.233 119 G CA 0.540 45.713 45.100 0.121 0.000 0.993 119 G HN 0.286 nan 8.290 nan 0.000 0.553 120 K N 0.914 121.388 120.400 0.122 0.000 2.515 120 K HA -0.006 4.298 4.320 -0.028 0.000 0.196 120 K C 1.574 178.245 176.600 0.119 0.000 1.038 120 K CA 1.056 57.406 56.287 0.105 0.000 0.967 120 K CB -0.070 32.471 32.500 0.068 0.000 0.780 120 K HN 0.404 nan 8.250 nan 0.000 0.483 121 D N 0.123 120.622 120.400 0.167 0.000 2.277 121 D HA -0.082 4.542 4.640 -0.028 0.000 0.208 121 D C 0.023 176.426 176.300 0.171 0.000 0.962 121 D CA 0.543 54.638 54.000 0.157 0.000 0.865 121 D CB 0.026 40.948 40.800 0.202 0.000 0.939 121 D HN 0.044 nan 8.370 nan 0.000 0.510 122 F N 2.683 122.668 119.950 0.058 0.000 2.541 122 F HA 0.133 4.642 4.527 -0.031 0.000 0.351 122 F C 0.725 176.544 175.800 0.032 0.000 1.209 122 F CA -0.820 57.194 58.000 0.023 0.000 1.277 122 F CB -0.440 38.591 39.000 0.052 0.000 1.632 122 F HN -0.284 nan 8.300 nan 0.000 0.619 123 T N 2.612 117.082 114.554 -0.140 0.000 2.795 123 T HA 0.120 4.454 4.350 -0.028 0.000 0.314 123 T C -1.463 173.094 174.700 -0.238 0.000 1.069 123 T CA -1.220 60.797 62.100 -0.140 0.000 1.071 123 T CB 0.839 69.653 68.868 -0.090 0.000 0.988 123 T HN 0.294 nan 8.240 nan 0.000 0.543 124 P HA -0.120 nan 4.420 nan 0.000 0.216 124 P C 1.185 178.409 177.300 -0.127 0.000 1.150 124 P CA 1.360 64.398 63.100 -0.104 0.000 0.837 124 P CB 0.098 31.771 31.700 -0.045 0.000 0.786 125 E N -0.478 119.653 120.200 -0.115 0.000 2.112 125 E HA -0.030 4.303 4.350 -0.028 0.000 0.190 125 E C 2.207 178.734 176.600 -0.120 0.000 0.979 125 E CA 0.353 56.699 56.400 -0.090 0.000 0.814 125 E CB -0.487 29.175 29.700 -0.063 0.000 0.762 125 E HN 0.199 nan 8.360 nan 0.000 0.460 126 L N 1.173 122.281 121.223 -0.190 0.000 2.156 126 L HA -0.186 4.138 4.340 -0.028 0.000 0.208 126 L C 2.656 179.350 176.870 -0.294 0.000 1.095 126 L CA 1.224 55.934 54.840 -0.217 0.000 0.770 126 L CB -0.147 41.742 42.059 -0.284 0.000 0.914 126 L HN 0.221 nan 8.230 nan 0.000 0.439 127 Q N -0.335 119.131 119.800 -0.555 0.000 2.119 127 Q HA -0.199 4.125 4.340 -0.028 0.000 0.201 127 Q C 2.150 178.135 176.000 -0.025 0.000 0.972 127 Q CA 1.599 57.182 55.803 -0.367 0.000 0.847 127 Q CB -0.005 28.547 28.738 -0.309 0.000 0.903 127 Q HN 0.541 nan 8.270 nan 0.000 0.433 128 A N 0.240 123.023 122.820 -0.063 0.000 1.883 128 A HA -0.208 4.095 4.320 -0.028 0.000 0.217 128 A C 2.264 179.850 177.584 0.003 0.000 1.186 128 A CA 1.979 54.007 52.037 -0.015 0.000 0.624 128 A CB -0.780 18.199 19.000 -0.034 0.000 0.822 128 A HN 0.460 nan 8.150 nan 0.000 0.444 129 S N -1.644 114.043 115.700 -0.021 0.000 2.368 129 S HA -0.125 4.328 4.470 -0.028 0.000 0.224 129 S C 1.816 176.369 174.600 -0.077 0.000 1.029 129 S CA 1.416 59.573 58.200 -0.072 0.000 0.988 129 S CB -0.549 62.573 63.200 -0.130 0.000 0.838 129 S HN 0.637 nan 8.310 nan 0.000 0.462 130 Y N 2.186 122.504 120.300 0.029 0.000 2.352 130 Y HA -0.043 4.489 4.550 -0.031 0.000 0.292 130 Y C 2.707 178.670 175.900 0.104 0.000 1.136 130 Y CA 0.803 58.966 58.100 0.105 0.000 1.227 130 Y CB -0.163 38.433 38.460 0.226 0.000 0.991 130 Y HN 0.201 nan 8.280 nan 0.000 0.545 131 Q N 0.419 120.347 119.800 0.212 0.000 2.119 131 Q HA -0.181 4.142 4.340 -0.028 0.000 0.201 131 Q C 1.991 178.047 176.000 0.093 0.000 0.972 131 Q CA 1.357 57.249 55.803 0.149 0.000 0.847 131 Q CB -0.236 28.567 28.738 0.107 0.000 0.903 131 Q HN 0.508 nan 8.270 nan 0.000 0.433 132 K N 0.014 120.441 120.400 0.046 0.000 2.026 132 K HA -0.081 4.222 4.320 -0.028 0.000 0.208 132 K C 2.229 178.830 176.600 0.003 0.000 1.048 132 K CA 1.271 57.562 56.287 0.007 0.000 0.929 132 K CB -0.121 32.361 32.500 -0.029 0.000 0.713 132 K HN -0.024 nan 8.250 nan 0.000 0.439 133 V N 0.971 120.880 119.914 -0.009 0.000 2.343 133 V HA -0.201 3.903 4.120 -0.028 0.000 0.247 133 V C 2.217 178.359 176.094 0.081 0.000 1.051 133 V CA 1.433 63.725 62.300 -0.012 0.000 1.036 133 V CB -0.239 31.525 31.823 -0.098 0.000 0.654 133 V HN 0.113 nan 8.190 nan 0.000 0.451 134 V N -0.092 119.923 119.914 0.168 0.000 2.548 134 V HA -0.154 3.949 4.120 -0.028 0.000 0.249 134 V C 2.584 178.745 176.094 0.112 0.000 1.055 134 V CA 1.744 64.195 62.300 0.251 0.000 1.065 134 V CB -0.469 31.522 31.823 0.279 0.000 0.681 134 V HN 0.549 nan 8.190 nan 0.000 0.462 135 A N 0.083 122.944 122.820 0.068 0.000 1.929 135 A HA -0.019 4.284 4.320 -0.028 0.000 0.216 135 A C 2.379 179.948 177.584 -0.025 0.000 1.176 135 A CA 1.663 53.715 52.037 0.025 0.000 0.628 135 A CB -1.060 17.952 19.000 0.021 0.000 0.816 135 A HN 0.513 nan 8.150 nan 0.000 0.444 136 G N -0.448 108.332 108.800 -0.033 0.000 2.440 136 G HA2 -0.139 3.804 3.960 -0.028 0.000 0.218 136 G HA3 -0.139 3.804 3.960 -0.028 0.000 0.218 136 G C 1.509 176.317 174.900 -0.152 0.000 1.154 136 G CA 1.294 46.352 45.100 -0.069 0.000 0.767 136 G HN 0.304 nan 8.290 nan 0.000 0.552 137 V N 1.377 121.159 119.914 -0.221 0.000 2.358 137 V HA -0.076 4.027 4.120 -0.028 0.000 0.246 137 V C 3.297 179.056 176.094 -0.558 0.000 1.047 137 V CA 1.947 63.909 62.300 -0.564 0.000 1.035 137 V CB -0.652 30.748 31.823 -0.704 0.000 0.658 137 V HN 0.474 nan 8.190 nan 0.000 0.452 138 A N 0.103 122.751 122.820 -0.287 0.000 1.930 138 A HA -0.193 4.111 4.320 -0.028 0.000 0.217 138 A C 2.046 179.576 177.584 -0.089 0.000 1.175 138 A CA 1.842 53.788 52.037 -0.151 0.000 0.627 138 A CB -0.546 18.459 19.000 0.008 0.000 0.815 138 A HN 0.573 nan 8.150 nan 0.000 0.443 139 N N 0.216 118.856 118.700 -0.101 0.000 2.270 139 N HA -0.006 4.717 4.740 -0.028 0.000 0.181 139 N C 1.757 177.228 175.510 -0.066 0.000 1.016 139 N CA 1.301 54.314 53.050 -0.062 0.000 0.870 139 N CB -0.399 38.055 38.487 -0.055 0.000 0.979 139 N HN 0.446 nan 8.380 nan 0.000 0.431 140 A N 0.315 123.049 122.820 -0.143 0.000 2.066 140 A HA 0.073 4.376 4.320 -0.028 0.000 0.218 140 A C 2.157 179.683 177.584 -0.096 0.000 1.157 140 A CA 0.598 52.576 52.037 -0.098 0.000 0.670 140 A CB -0.306 18.619 19.000 -0.126 0.000 0.804 140 A HN 0.195 nan 8.150 nan 0.000 0.453 141 L N -1.441 119.618 121.223 -0.273 0.000 2.446 141 L HA 0.079 4.403 4.340 -0.028 0.000 0.219 141 L C 2.627 179.527 176.870 0.050 0.000 1.116 141 L CA 0.640 55.288 54.840 -0.320 0.000 0.844 141 L CB -0.040 41.436 42.059 -0.970 0.000 0.970 141 L HN 0.393 nan 8.230 nan 0.000 0.457 142 A N -1.458 121.411 122.820 0.081 0.000 2.123 142 A HA -0.114 4.189 4.320 -0.028 0.000 0.214 142 A C 1.556 179.124 177.584 -0.026 0.000 1.152 142 A CA 0.451 52.467 52.037 -0.034 0.000 0.728 142 A CB -0.372 18.552 19.000 -0.127 0.000 0.814 142 A HN 0.395 nan 8.150 nan 0.000 0.464 143 H N 0.755 119.825 119.070 -0.000 0.000 4.194 143 H HA 0.060 4.597 4.556 -0.031 0.000 0.297 143 H C 1.121 176.488 175.328 0.065 0.000 0.993 143 H CA 1.289 57.346 56.048 0.016 0.000 1.028 143 H CB -0.241 29.537 29.762 0.027 0.000 1.963 143 H HN 0.168 nan 8.280 nan 0.000 1.278 144 K N 0.571 120.649 120.400 -0.538 0.000 3.646 144 K HA -0.229 4.074 4.320 -0.028 0.000 0.219 144 K C 0.658 177.188 176.600 -0.117 0.000 0.404 144 K CA 0.358 56.453 56.287 -0.320 0.000 0.828 144 K CB -1.047 31.473 32.500 0.033 0.000 0.750 144 K HN 0.505 nan 8.250 nan 0.000 0.380 145 Y N 0.121 120.177 120.300 -0.407 0.000 2.130 145 Y HA -0.198 4.343 4.550 -0.015 0.000 0.287 145 Y C 1.338 177.103 175.900 -0.225 0.000 1.124 145 Y CA 1.290 59.200 58.100 -0.317 0.000 1.118 145 Y CB 0.150 38.355 38.460 -0.425 0.000 0.994 145 Y HN 0.505 nan 8.280 nan 0.000 0.497 146 H N 0.000 119.100 119.070 0.050 0.000 2.539 146 H HA 0.000 4.540 4.556 -0.026 0.000 0.296 146 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 146 H CB 0.000 29.785 29.762 0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496