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 3opc_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSAALKSCLE RENALVVEFL HALEAETEAL XDRRAHESLQ AAVQRKETLA DATA SEQUENCE DDLAQLGAER DALLSGAGLA SGPAGTDAAA AAHPELGPLW QALQANAAQA DATA SEQUENCE REHNQRNGTL IAVNLRHTQE SLDALRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 3 S N 2.238 117.937 115.700 -0.003 0.000 2.387 3 S HA -0.184 4.288 4.470 0.004 0.000 0.230 3 S C 1.787 176.386 174.600 -0.003 0.000 1.035 3 S CA 1.632 59.830 58.200 -0.003 0.000 1.014 3 S CB -0.165 63.033 63.200 -0.002 0.000 0.836 3 S HN 0.591 nan 8.310 nan 0.000 0.466 4 A N 1.600 124.418 122.820 -0.002 0.000 1.929 4 A HA 0.473 4.795 4.320 0.004 0.000 0.216 4 A C 2.553 180.135 177.584 -0.002 0.000 1.176 4 A CA 1.449 53.484 52.037 -0.002 0.000 0.628 4 A CB -1.384 17.615 19.000 -0.001 0.000 0.816 4 A HN 0.940 nan 8.150 nan 0.000 0.444 5 A N -0.401 122.417 122.820 -0.003 0.000 1.933 5 A HA -0.023 4.299 4.320 0.004 0.000 0.218 5 A C 2.091 179.672 177.584 -0.004 0.000 1.175 5 A CA 1.717 53.752 52.037 -0.003 0.000 0.628 5 A CB -0.533 18.465 19.000 -0.003 0.000 0.814 5 A HN 0.635 nan 8.150 nan 0.000 0.444 6 L N -0.136 121.084 121.223 -0.005 0.000 2.109 6 L HA -0.045 4.298 4.340 0.004 0.000 0.207 6 L C 2.198 179.065 176.870 -0.006 0.000 1.086 6 L CA 2.379 57.215 54.840 -0.006 0.000 0.760 6 L CB -0.586 41.470 42.059 -0.006 0.000 0.910 6 L HN 0.432 nan 8.230 nan 0.000 0.437 7 K N -1.159 119.238 120.400 -0.005 0.000 2.057 7 K HA -0.196 4.126 4.320 0.004 0.000 0.207 7 K C 2.331 178.929 176.600 -0.004 0.000 1.049 7 K CA 1.516 57.800 56.287 -0.004 0.000 0.931 7 K CB -0.252 32.246 32.500 -0.003 0.000 0.714 7 K HN 0.421 nan 8.250 nan 0.000 0.440 8 S N 0.260 115.958 115.700 -0.004 0.000 2.359 8 S HA -0.214 4.259 4.470 0.004 0.000 0.224 8 S C 2.251 176.848 174.600 -0.005 0.000 1.035 8 S CA 1.581 59.779 58.200 -0.003 0.000 1.018 8 S CB -0.670 62.529 63.200 -0.003 0.000 0.876 8 S HN 0.604 nan 8.310 nan 0.000 0.448 9 C N 1.143 120.439 119.300 -0.007 0.000 2.432 9 C HA 0.047 4.509 4.460 0.004 0.000 0.277 9 C C 2.553 177.536 174.990 -0.011 0.000 1.249 9 C CA 1.031 60.043 59.018 -0.009 0.000 1.725 9 C CB -1.739 25.995 27.740 -0.010 0.000 2.028 9 C HN 0.701 nan 8.230 nan 0.000 0.477 10 L N 0.541 121.757 121.223 -0.011 0.000 2.012 10 L HA -0.190 4.153 4.340 0.004 0.000 0.210 10 L C 2.740 179.603 176.870 -0.012 0.000 1.073 10 L CA 2.159 56.991 54.840 -0.013 0.000 0.748 10 L CB -0.939 41.114 42.059 -0.011 0.000 0.891 10 L HN 0.451 nan 8.230 nan 0.000 0.431 11 E N -0.153 120.043 120.200 -0.008 0.000 2.070 11 E HA -0.260 4.092 4.350 0.004 0.000 0.197 11 E C 2.408 179.004 176.600 -0.007 0.000 1.004 11 E CA 1.404 57.800 56.400 -0.006 0.000 0.805 11 E CB -0.031 29.668 29.700 -0.002 0.000 0.744 11 E HN 0.398 nan 8.360 nan 0.000 0.451 12 R N 0.363 120.859 120.500 -0.007 0.000 2.090 12 R HA -0.085 4.258 4.340 0.004 0.000 0.228 12 R C 2.265 178.558 176.300 -0.013 0.000 1.110 12 R CA 0.948 57.044 56.100 -0.007 0.000 0.973 12 R CB -0.074 30.223 30.300 -0.006 0.000 0.869 12 R HN 0.202 nan 8.270 nan 0.000 0.440 13 E N 0.491 120.680 120.200 -0.018 0.000 2.058 13 E HA -0.228 4.125 4.350 0.004 0.000 0.194 13 E C 1.731 178.313 176.600 -0.030 0.000 0.997 13 E CA 1.413 57.796 56.400 -0.028 0.000 0.801 13 E CB -0.115 29.566 29.700 -0.031 0.000 0.746 13 E HN 0.204 nan 8.360 nan 0.000 0.450 14 N N 0.445 119.131 118.700 -0.024 0.000 2.120 14 N HA -0.159 4.584 4.740 0.004 0.000 0.188 14 N C 1.631 177.126 175.510 -0.023 0.000 1.024 14 N CA 1.528 54.564 53.050 -0.023 0.000 0.852 14 N CB -0.150 38.327 38.487 -0.016 0.000 1.003 14 N HN 0.150 nan 8.380 nan 0.000 0.424 15 A N 0.583 123.393 122.820 -0.016 0.000 1.892 15 A HA -0.138 4.185 4.320 0.004 0.000 0.218 15 A C 2.309 179.884 177.584 -0.015 0.000 1.188 15 A CA 1.396 53.425 52.037 -0.013 0.000 0.631 15 A CB -0.955 18.044 19.000 -0.001 0.000 0.822 15 A HN 0.389 nan 8.150 nan 0.000 0.447 16 L N -0.733 120.484 121.223 -0.010 0.000 2.056 16 L HA -0.145 4.197 4.340 0.004 0.000 0.207 16 L C 2.526 179.405 176.870 0.015 0.000 1.078 16 L CA 0.993 55.836 54.840 0.005 0.000 0.749 16 L CB -0.582 41.474 42.059 -0.006 0.000 0.901 16 L HN 0.247 nan 8.230 nan 0.000 0.433 17 V N -0.663 119.238 119.914 -0.021 0.000 2.332 17 V HA -0.255 3.868 4.120 0.004 0.000 0.248 17 V C 2.426 178.523 176.094 0.005 0.000 1.055 17 V CA 1.556 63.849 62.300 -0.012 0.000 1.038 17 V CB -0.297 31.499 31.823 -0.044 0.000 0.651 17 V HN 0.204 nan 8.190 nan 0.000 0.450 18 V N -0.208 119.665 119.914 -0.069 0.000 2.407 18 V HA -0.259 3.863 4.120 0.004 0.000 0.248 18 V C 2.398 178.251 176.094 -0.403 0.000 1.055 18 V CA 2.033 64.206 62.300 -0.211 0.000 1.049 18 V CB -0.614 31.106 31.823 -0.173 0.000 0.662 18 V HN 0.625 nan 8.190 nan 0.000 0.455 19 E N -0.769 119.323 120.200 -0.180 0.000 2.106 19 E HA -0.218 4.135 4.350 0.004 0.000 0.192 19 E C 2.020 178.608 176.600 -0.019 0.000 0.984 19 E CA 1.385 57.723 56.400 -0.103 0.000 0.806 19 E CB -0.201 29.508 29.700 0.015 0.000 0.750 19 E HN 0.622 nan 8.360 nan 0.000 0.458 20 F N 1.349 121.237 119.950 -0.103 0.000 2.102 20 F HA -0.170 4.359 4.527 0.004 0.000 0.298 20 F C 1.940 177.707 175.800 -0.055 0.000 1.105 20 F CA 1.173 59.139 58.000 -0.057 0.000 1.239 20 F CB -0.062 38.910 39.000 -0.047 0.000 0.991 20 F HN -0.078 nan 8.300 nan 0.000 0.474 21 L N -0.509 120.762 121.223 0.081 0.000 2.043 21 L HA -0.325 4.017 4.340 0.004 0.000 0.212 21 L C 2.409 179.289 176.870 0.018 0.000 1.075 21 L CA 2.021 56.868 54.840 0.011 0.000 0.752 21 L CB -1.004 41.050 42.059 -0.008 0.000 0.891 21 L HN 0.292 nan 8.230 nan 0.000 0.432 22 H N -1.247 117.814 119.070 -0.014 0.000 2.395 22 H HA -0.050 4.508 4.556 0.004 0.000 0.299 22 H C 2.330 177.612 175.328 -0.077 0.000 1.070 22 H CA 0.525 56.553 56.048 -0.033 0.000 1.356 22 H CB 0.039 29.794 29.762 -0.012 0.000 1.401 22 H HN 0.403 nan 8.280 nan 0.000 0.524 23 A N 1.301 124.109 122.820 -0.019 0.000 1.908 23 A HA -0.153 4.170 4.320 0.004 0.000 0.218 23 A C 2.323 179.791 177.584 -0.194 0.000 1.181 23 A CA 1.191 53.148 52.037 -0.133 0.000 0.627 23 A CB -0.786 18.069 19.000 -0.241 0.000 0.818 23 A HN 0.283 nan 8.150 nan 0.000 0.445 24 L N -0.873 120.190 121.223 -0.266 0.000 2.042 24 L HA -0.241 4.101 4.340 0.004 0.000 0.210 24 L C 2.618 179.436 176.870 -0.086 0.000 1.076 24 L CA 1.834 56.552 54.840 -0.204 0.000 0.749 24 L CB -0.546 41.413 42.059 -0.166 0.000 0.893 24 L HN 0.467 nan 8.230 nan 0.000 0.432 25 E N -0.210 119.969 120.200 -0.034 0.000 2.085 25 E HA -0.246 4.106 4.350 0.004 0.000 0.194 25 E C 2.277 178.863 176.600 -0.022 0.000 0.994 25 E CA 1.243 57.639 56.400 -0.007 0.000 0.801 25 E CB -0.172 29.544 29.700 0.027 0.000 0.743 25 E HN 0.519 nan 8.360 nan 0.000 0.453 26 A N 1.179 123.981 122.820 -0.029 0.000 1.877 26 A HA -0.274 4.049 4.320 0.004 0.000 0.216 26 A C 2.083 179.642 177.584 -0.040 0.000 1.186 26 A CA 1.716 53.734 52.037 -0.033 0.000 0.620 26 A CB -0.555 18.426 19.000 -0.031 0.000 0.822 26 A HN 0.296 nan 8.150 nan 0.000 0.443 27 E N -0.682 119.482 120.200 -0.060 0.000 2.049 27 E HA -0.215 4.138 4.350 0.004 0.000 0.198 27 E C 2.002 178.578 176.600 -0.040 0.000 1.007 27 E CA 1.980 58.345 56.400 -0.058 0.000 0.809 27 E CB -0.266 29.384 29.700 -0.083 0.000 0.749 27 E HN 0.546 nan 8.360 nan 0.000 0.450 28 T N 1.181 115.712 114.554 -0.037 0.000 2.720 28 T HA -0.193 4.160 4.350 0.004 0.000 0.268 28 T C 1.671 176.360 174.700 -0.020 0.000 1.037 28 T CA 1.349 63.434 62.100 -0.025 0.000 1.144 28 T CB -0.279 68.578 68.868 -0.018 0.000 0.864 28 T HN 0.228 nan 8.240 nan 0.000 0.444 29 E N 1.275 121.463 120.200 -0.019 0.000 2.058 29 E HA -0.148 4.205 4.350 0.004 0.000 0.194 29 E C 2.479 179.071 176.600 -0.013 0.000 0.997 29 E CA 1.455 57.846 56.400 -0.015 0.000 0.801 29 E CB -0.340 29.350 29.700 -0.015 0.000 0.746 29 E HN 0.463 nan 8.360 nan 0.000 0.450 30 A N 1.314 124.125 122.820 -0.015 0.000 1.902 30 A HA -0.079 4.244 4.320 0.004 0.000 0.217 30 A C 1.803 179.380 177.584 -0.012 0.000 1.181 30 A CA 0.673 52.703 52.037 -0.011 0.000 0.623 30 A CB -0.530 18.462 19.000 -0.014 0.000 0.818 30 A HN 0.216 nan 8.150 nan 0.000 0.443 34 R N 2.862 123.381 120.500 0.031 0.000 2.507 34 R HA 0.273 4.616 4.340 0.004 0.000 0.298 34 R C 1.623 177.980 176.300 0.095 0.000 0.999 34 R CA -0.278 55.862 56.100 0.067 0.000 1.082 34 R CB 0.155 30.494 30.300 0.066 0.000 1.246 34 R HN 0.368 nan 8.270 nan 0.000 0.553 35 R N 0.784 121.319 120.500 0.058 0.000 2.083 35 R HA -0.092 4.250 4.340 0.004 0.000 0.237 35 R C 2.084 178.413 176.300 0.047 0.000 1.137 35 R CA 1.970 58.096 56.100 0.044 0.000 0.951 35 R CB -0.325 29.992 30.300 0.027 0.000 0.851 35 R HN 0.153 nan 8.270 nan 0.000 0.434 36 A N 0.244 123.099 122.820 0.058 0.000 1.933 36 A HA -0.225 4.098 4.320 0.004 0.000 0.218 36 A C 1.942 179.565 177.584 0.066 0.000 1.175 36 A CA 1.788 53.857 52.037 0.053 0.000 0.628 36 A CB -0.650 18.386 19.000 0.059 0.000 0.814 36 A HN 0.454 nan 8.150 nan 0.000 0.444 37 H N -0.142 118.932 119.070 0.007 0.000 2.357 37 H HA -0.044 4.515 4.556 0.004 0.000 0.301 37 H C 1.923 177.253 175.328 0.004 0.000 1.082 37 H CA 2.018 58.069 56.048 0.006 0.000 1.342 37 H CB -0.075 29.690 29.762 0.006 0.000 1.389 37 H HN 0.597 nan 8.280 nan 0.000 0.511 38 E N -0.306 119.885 120.200 -0.014 0.000 2.072 38 E HA -0.132 4.221 4.350 0.004 0.000 0.191 38 E C 2.405 178.954 176.600 -0.086 0.000 0.985 38 E CA 1.125 57.483 56.400 -0.070 0.000 0.801 38 E CB 0.010 29.719 29.700 0.015 0.000 0.750 38 E HN 0.383 nan 8.360 nan 0.000 0.452 39 S N 1.185 116.857 115.700 -0.046 0.000 2.365 39 S HA -0.188 4.285 4.470 0.004 0.000 0.225 39 S C 1.944 176.504 174.600 -0.066 0.000 1.039 39 S CA 1.021 59.196 58.200 -0.042 0.000 1.033 39 S CB -0.270 62.919 63.200 -0.018 0.000 0.887 39 S HN 0.160 nan 8.310 nan 0.000 0.447 40 L N 1.696 122.866 121.223 -0.089 0.000 2.017 40 L HA -0.096 4.246 4.340 0.004 0.000 0.208 40 L C 2.245 179.036 176.870 -0.131 0.000 1.073 40 L CA 1.831 56.614 54.840 -0.096 0.000 0.745 40 L CB -0.883 41.121 42.059 -0.091 0.000 0.894 40 L HN 0.081 nan 8.230 nan 0.000 0.432 41 Q N 0.038 119.706 119.800 -0.221 0.000 2.096 41 Q HA -0.150 4.192 4.340 0.004 0.000 0.204 41 Q C 2.307 178.243 176.000 -0.108 0.000 0.982 41 Q CA 2.167 57.854 55.803 -0.193 0.000 0.850 41 Q CB -0.884 27.696 28.738 -0.264 0.000 0.901 41 Q HN 0.683 nan 8.270 nan 0.000 0.422 42 A N 0.024 122.790 122.820 -0.090 0.000 1.902 42 A HA -0.065 4.257 4.320 0.004 0.000 0.217 42 A C 2.218 179.772 177.584 -0.051 0.000 1.181 42 A CA 1.886 53.889 52.037 -0.058 0.000 0.623 42 A CB -0.887 18.086 19.000 -0.044 0.000 0.818 42 A HN 0.379 nan 8.150 nan 0.000 0.443 43 A N -0.598 122.189 122.820 -0.055 0.000 1.898 43 A HA 0.036 4.358 4.320 0.004 0.000 0.216 43 A C 2.215 179.768 177.584 -0.052 0.000 1.181 43 A CA 1.648 53.654 52.037 -0.050 0.000 0.620 43 A CB -0.941 18.028 19.000 -0.050 0.000 0.819 43 A HN 0.370 nan 8.150 nan 0.000 0.442 44 V N -0.082 119.798 119.914 -0.055 0.000 2.332 44 V HA -0.354 3.768 4.120 0.004 0.000 0.248 44 V C 2.678 178.747 176.094 -0.040 0.000 1.055 44 V CA 2.427 64.698 62.300 -0.048 0.000 1.038 44 V CB -0.900 30.893 31.823 -0.050 0.000 0.651 44 V HN 0.651 nan 8.190 nan 0.000 0.450 45 Q N -0.752 119.023 119.800 -0.041 0.000 2.084 45 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 45 Q C 2.544 178.527 176.000 -0.028 0.000 0.978 45 Q CA 1.515 57.299 55.803 -0.032 0.000 0.844 45 Q CB -0.185 28.535 28.738 -0.031 0.000 0.898 45 Q HN 0.555 nan 8.270 nan 0.000 0.426 46 R N 0.572 121.053 120.500 -0.031 0.000 2.083 46 R HA -0.155 4.188 4.340 0.004 0.000 0.237 46 R C 2.196 178.479 176.300 -0.029 0.000 1.137 46 R CA 1.422 57.505 56.100 -0.028 0.000 0.951 46 R CB -0.191 30.091 30.300 -0.031 0.000 0.851 46 R HN 0.174 nan 8.270 nan 0.000 0.434 47 K N 0.729 121.108 120.400 -0.035 0.000 2.032 47 K HA -0.187 4.135 4.320 0.004 0.000 0.209 47 K C 2.078 178.663 176.600 -0.026 0.000 1.048 47 K CA 1.602 57.867 56.287 -0.036 0.000 0.927 47 K CB -0.085 32.388 32.500 -0.045 0.000 0.712 47 K HN 0.270 nan 8.250 nan 0.000 0.441 48 E N -0.145 120.041 120.200 -0.023 0.000 2.058 48 E HA -0.181 4.172 4.350 0.004 0.000 0.194 48 E C 2.034 178.626 176.600 -0.013 0.000 0.997 48 E CA 1.747 58.138 56.400 -0.016 0.000 0.801 48 E CB -0.074 29.617 29.700 -0.015 0.000 0.746 48 E HN 0.316 nan 8.360 nan 0.000 0.450 49 T N 1.507 116.052 114.554 -0.014 0.000 2.674 49 T HA -0.125 4.228 4.350 0.004 0.000 0.265 49 T C 2.012 176.706 174.700 -0.010 0.000 1.039 49 T CA 0.879 62.972 62.100 -0.011 0.000 1.150 49 T CB -0.279 68.582 68.868 -0.012 0.000 0.864 49 T HN 0.075 nan 8.240 nan 0.000 0.427 50 L N 0.852 122.068 121.223 -0.013 0.000 2.079 50 L HA -0.125 4.217 4.340 0.004 0.000 0.210 50 L C 3.005 179.870 176.870 -0.007 0.000 1.081 50 L CA 1.213 56.046 54.840 -0.011 0.000 0.752 50 L CB -0.667 41.382 42.059 -0.015 0.000 0.896 50 L HN 0.255 nan 8.230 nan 0.000 0.433 51 A N -0.225 122.590 122.820 -0.009 0.000 1.898 51 A HA -0.211 4.112 4.320 0.004 0.000 0.216 51 A C 1.917 179.500 177.584 -0.001 0.000 1.181 51 A CA 1.897 53.931 52.037 -0.005 0.000 0.620 51 A CB -0.461 18.535 19.000 -0.007 0.000 0.819 51 A HN 0.331 nan 8.150 nan 0.000 0.442 52 D N 0.425 120.823 120.400 -0.003 0.000 2.084 52 D HA -0.119 4.523 4.640 0.004 0.000 0.194 52 D C 1.405 177.705 176.300 0.000 0.000 0.990 52 D CA 1.463 55.462 54.000 -0.001 0.000 0.826 52 D CB -0.467 40.331 40.800 -0.003 0.000 0.971 52 D HN 0.365 nan 8.370 nan 0.000 0.453 53 D N 0.202 120.602 120.400 -0.001 0.000 2.123 53 D HA -0.121 4.521 4.640 0.004 0.000 0.196 53 D C 2.299 178.601 176.300 0.004 0.000 0.992 53 D CA 0.444 54.445 54.000 0.001 0.000 0.833 53 D CB -0.364 40.435 40.800 -0.001 0.000 0.954 53 D HN 0.227 nan 8.370 nan 0.000 0.455 54 L N 0.489 121.716 121.223 0.006 0.000 2.093 54 L HA -0.121 4.222 4.340 0.004 0.000 0.208 54 L C 2.469 179.348 176.870 0.014 0.000 1.085 54 L CA 0.999 55.847 54.840 0.013 0.000 0.755 54 L CB -0.322 41.746 42.059 0.015 0.000 0.904 54 L HN -0.015 nan 8.230 nan 0.000 0.435 55 A N -0.594 122.232 122.820 0.010 0.000 1.972 55 A HA -0.268 4.054 4.320 0.004 0.000 0.219 55 A C 2.190 179.778 177.584 0.007 0.000 1.169 55 A CA 1.764 53.807 52.037 0.010 0.000 0.635 55 A CB -0.424 18.580 19.000 0.007 0.000 0.810 55 A HN 0.397 nan 8.150 nan 0.000 0.446 56 Q N 0.165 119.967 119.800 0.005 0.000 2.079 56 Q HA -0.017 4.326 4.340 0.004 0.000 0.200 56 Q C 1.815 177.815 176.000 0.001 0.000 0.974 56 Q CA 1.629 57.433 55.803 0.002 0.000 0.840 56 Q CB -0.516 28.222 28.738 0.000 0.000 0.898 56 Q HN 0.639 nan 8.270 nan 0.000 0.430 57 L N -0.679 120.547 121.223 0.005 0.000 2.093 57 L HA -0.014 4.329 4.340 0.004 0.000 0.208 57 L C 2.249 179.122 176.870 0.006 0.000 1.085 57 L CA 0.981 55.824 54.840 0.005 0.000 0.755 57 L CB -0.959 41.107 42.059 0.011 0.000 0.904 57 L HN 0.410 nan 8.230 nan 0.000 0.435 58 G N 0.082 108.890 108.800 0.013 0.000 2.446 58 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 58 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 58 G C 1.780 176.680 174.900 -0.001 0.000 1.168 58 G CA 0.906 46.014 45.100 0.014 0.000 0.771 58 G HN 0.464 nan 8.290 nan 0.000 0.551 59 A N 0.535 123.354 122.820 -0.002 0.000 1.933 59 A HA -0.031 4.292 4.320 0.004 0.000 0.218 59 A C 2.151 179.726 177.584 -0.015 0.000 1.175 59 A CA 2.047 54.079 52.037 -0.007 0.000 0.628 59 A CB -0.449 18.549 19.000 -0.005 0.000 0.814 59 A HN 0.520 nan 8.150 nan 0.000 0.444 60 E N -0.231 119.961 120.200 -0.014 0.000 2.031 60 E HA -0.271 4.081 4.350 0.004 0.000 0.193 60 E C 2.268 178.849 176.600 -0.032 0.000 0.994 60 E CA 1.415 57.803 56.400 -0.021 0.000 0.800 60 E CB -0.187 29.503 29.700 -0.017 0.000 0.752 60 E HN 0.582 nan 8.360 nan 0.000 0.447 61 R N 0.495 120.974 120.500 -0.036 0.000 2.096 61 R HA -0.192 4.151 4.340 0.004 0.000 0.240 61 R C 1.874 178.134 176.300 -0.067 0.000 1.139 61 R CA 2.297 58.361 56.100 -0.061 0.000 0.952 61 R CB -0.195 30.062 30.300 -0.070 0.000 0.854 61 R HN 0.205 nan 8.270 nan 0.000 0.436 62 D N 0.042 120.413 120.400 -0.049 0.000 2.178 62 D HA -0.133 4.509 4.640 0.004 0.000 0.201 62 D C 1.701 177.978 176.300 -0.040 0.000 0.980 62 D CA 1.501 55.474 54.000 -0.045 0.000 0.842 62 D CB -0.253 40.530 40.800 -0.028 0.000 0.948 62 D HN 0.463 nan 8.370 nan 0.000 0.472 63 A N 0.544 123.344 122.820 -0.034 0.000 1.898 63 A HA -0.094 4.229 4.320 0.004 0.000 0.216 63 A C 2.383 179.945 177.584 -0.037 0.000 1.181 63 A CA 0.779 52.798 52.037 -0.030 0.000 0.620 63 A CB -0.730 18.256 19.000 -0.024 0.000 0.819 63 A HN 0.191 nan 8.150 nan 0.000 0.442 64 L N -0.621 120.574 121.223 -0.046 0.000 2.046 64 L HA -0.195 4.147 4.340 0.004 0.000 0.208 64 L C 2.602 179.436 176.870 -0.060 0.000 1.077 64 L CA 1.098 55.905 54.840 -0.056 0.000 0.747 64 L CB -0.568 41.449 42.059 -0.070 0.000 0.896 64 L HN 0.373 nan 8.230 nan 0.000 0.432 65 L N -1.095 120.087 121.223 -0.069 0.000 1.994 65 L HA -0.247 4.096 4.340 0.004 0.000 0.208 65 L C 2.877 179.720 176.870 -0.046 0.000 1.071 65 L CA 1.579 56.378 54.840 -0.069 0.000 0.745 65 L CB -0.583 41.425 42.059 -0.085 0.000 0.892 65 L HN 0.253 nan 8.230 nan 0.000 0.431 66 S N -0.027 115.650 115.700 -0.039 0.000 2.368 66 S HA -0.160 4.312 4.470 0.004 0.000 0.225 66 S C 2.061 176.647 174.600 -0.023 0.000 1.030 66 S CA 1.398 59.582 58.200 -0.027 0.000 0.999 66 S CB -0.595 62.591 63.200 -0.023 0.000 0.844 66 S HN 0.538 nan 8.310 nan 0.000 0.459 67 G N 0.610 109.394 108.800 -0.026 0.000 2.507 67 G HA2 -0.114 3.849 3.960 0.004 0.000 0.221 67 G HA3 -0.114 3.849 3.960 0.004 0.000 0.221 67 G C 1.292 176.180 174.900 -0.020 0.000 1.119 67 G CA 0.949 46.035 45.100 -0.023 0.000 0.751 67 G HN 0.757 nan 8.290 nan 0.000 0.574 68 A N -0.292 122.514 122.820 -0.024 0.000 2.337 68 A HA 0.505 4.828 4.320 0.004 0.000 0.227 68 A C 1.888 179.467 177.584 -0.008 0.000 1.259 68 A CA 1.074 53.102 52.037 -0.014 0.000 0.870 68 A CB -0.546 18.444 19.000 -0.016 0.000 0.927 68 A HN 1.606 nan 8.150 nan 0.000 0.497 69 G N -0.974 107.819 108.800 -0.012 0.000 2.160 69 G HA2 -0.227 3.735 3.960 0.004 0.000 0.251 69 G HA3 -0.227 3.735 3.960 0.004 0.000 0.251 69 G C 0.040 174.934 174.900 -0.011 0.000 1.008 69 G CA 0.662 45.756 45.100 -0.009 0.000 0.724 69 G HN 0.471 nan 8.290 nan 0.000 0.514 70 L N -0.331 120.882 121.223 -0.017 0.000 2.332 70 L HA 0.817 5.159 4.340 0.004 0.000 0.269 70 L C 1.180 178.035 176.870 -0.025 0.000 1.016 70 L CA -0.789 54.038 54.840 -0.021 0.000 0.809 70 L CB 1.492 43.533 42.059 -0.030 0.000 1.280 70 L HN 0.270 nan 8.230 nan 0.000 0.447 71 A N 0.748 123.554 122.820 -0.024 0.000 2.386 71 A HA 0.400 4.722 4.320 0.004 0.000 0.246 71 A C 0.320 177.884 177.584 -0.034 0.000 1.089 71 A CA -0.090 51.935 52.037 -0.021 0.000 0.790 71 A CB 0.193 19.186 19.000 -0.012 0.000 1.042 71 A HN 0.760 nan 8.150 nan 0.000 0.497 72 S N 0.162 115.846 115.700 -0.026 0.000 2.713 72 S HA 0.741 5.214 4.470 0.004 0.000 0.277 72 S C 0.836 175.418 174.600 -0.029 0.000 1.168 72 S CA 0.071 58.251 58.200 -0.033 0.000 0.994 72 S CB 0.480 63.668 63.200 -0.021 0.000 1.054 72 S HN 2.671 nan 8.310 nan 0.000 0.555 73 G N 1.054 109.836 108.800 -0.031 0.000 2.641 73 G HA2 -0.174 3.789 3.960 0.004 0.000 0.254 73 G HA3 -0.174 3.789 3.960 0.004 0.000 0.254 73 G C -2.003 172.895 174.900 -0.003 0.000 1.315 73 G CA -0.109 44.992 45.100 0.003 0.000 0.907 73 G HN 0.618 nan 8.290 nan 0.000 0.572 74 P HA -0.028 nan 4.420 nan 0.000 0.215 74 P C 2.270 179.659 177.300 0.148 0.000 1.153 74 P CA 3.207 66.470 63.100 0.271 0.000 0.853 74 P CB -0.296 31.598 31.700 0.324 0.000 0.788 75 A N -0.161 122.709 122.820 0.083 0.000 1.877 75 A HA -0.072 4.250 4.320 0.004 0.000 0.216 75 A C 2.532 180.115 177.584 -0.002 0.000 1.186 75 A CA 2.099 54.169 52.037 0.055 0.000 0.620 75 A CB -1.882 17.142 19.000 0.039 0.000 0.822 75 A HN 0.274 nan 8.150 nan 0.000 0.443 76 G N -1.129 107.646 108.800 -0.042 0.000 2.418 76 G HA2 -0.147 3.816 3.960 0.004 0.000 0.217 76 G HA3 -0.147 3.816 3.960 0.004 0.000 0.217 76 G C 1.546 176.348 174.900 -0.164 0.000 1.158 76 G CA 1.676 46.727 45.100 -0.082 0.000 0.771 76 G HN 0.450 nan 8.290 nan 0.000 0.545 77 T N 0.892 115.263 114.554 -0.304 0.000 2.857 77 T HA -0.042 4.310 4.350 0.004 0.000 0.266 77 T C 1.956 176.332 174.700 -0.541 0.000 1.048 77 T CA 1.223 62.947 62.100 -0.627 0.000 1.139 77 T CB -0.217 67.860 68.868 -1.318 0.000 0.874 77 T HN 0.137 nan 8.240 nan 0.000 0.455 78 D N 1.593 121.882 120.400 -0.183 0.000 2.123 78 D HA -0.057 4.585 4.640 0.004 0.000 0.196 78 D C 2.334 178.644 176.300 0.017 0.000 0.992 78 D CA 1.350 55.405 54.000 0.091 0.000 0.833 78 D CB -0.372 40.542 40.800 0.190 0.000 0.954 78 D HN 0.423 nan 8.370 nan 0.000 0.455 79 A N 0.750 123.557 122.820 -0.022 0.000 1.968 79 A HA 0.049 4.372 4.320 0.004 0.000 0.217 79 A C 2.284 179.863 177.584 -0.008 0.000 1.169 79 A CA 1.849 53.880 52.037 -0.009 0.000 0.638 79 A CB -0.497 18.496 19.000 -0.012 0.000 0.812 79 A HN 0.227 nan 8.150 nan 0.000 0.446 80 A N -0.094 122.701 122.820 -0.042 0.000 1.930 80 A HA 0.204 4.526 4.320 0.004 0.000 0.217 80 A C 2.436 180.064 177.584 0.073 0.000 1.175 80 A CA 1.858 53.910 52.037 0.025 0.000 0.627 80 A CB -0.835 18.116 19.000 -0.082 0.000 0.815 80 A HN 0.979 nan 8.150 nan 0.000 0.443 81 A N -0.294 122.523 122.820 -0.004 0.000 1.968 81 A HA 0.269 4.592 4.320 0.004 0.000 0.217 81 A C 2.430 180.058 177.584 0.073 0.000 1.169 81 A CA 1.700 53.777 52.037 0.067 0.000 0.638 81 A CB -0.799 18.287 19.000 0.143 0.000 0.812 81 A HN 0.928 nan 8.150 nan 0.000 0.446 82 A N 0.034 122.882 122.820 0.047 0.000 1.873 82 A HA 0.187 4.510 4.320 0.004 0.000 0.215 82 A C 2.472 180.035 177.584 -0.034 0.000 1.186 82 A CA 1.936 53.984 52.037 0.019 0.000 0.616 82 A CB -0.964 18.046 19.000 0.015 0.000 0.823 82 A HN 1.012 nan 8.150 nan 0.000 0.442 83 A N -1.184 121.594 122.820 -0.071 0.000 2.015 83 A HA 0.012 4.334 4.320 0.004 0.000 0.219 83 A C 0.732 178.016 177.584 -0.499 0.000 1.163 83 A CA 1.287 53.163 52.037 -0.267 0.000 0.646 83 A CB -0.427 18.402 19.000 -0.284 0.000 0.806 83 A HN 0.649 nan 8.150 nan 0.000 0.448 84 H N -1.424 117.641 119.070 -0.008 0.000 2.448 84 H HA 0.275 4.834 4.556 0.004 0.000 0.237 84 H C -2.216 173.117 175.328 0.009 0.000 1.391 84 H CA -1.537 54.509 56.048 -0.004 0.000 1.477 84 H CB 0.859 30.612 29.762 -0.014 0.000 1.520 84 H HN 0.207 nan 8.280 nan 0.000 0.502 85 P HA -0.157 nan 4.420 nan 0.000 0.233 85 P C 1.273 178.618 177.300 0.075 0.000 1.167 85 P CA 0.764 63.905 63.100 0.068 0.000 0.770 85 P CB 0.581 32.303 31.700 0.037 0.000 0.837 86 E N 0.899 121.146 120.200 0.077 0.000 2.267 86 E HA -0.155 4.198 4.350 0.004 0.000 0.197 86 E C 1.627 178.270 176.600 0.071 0.000 0.998 86 E CA 0.972 57.412 56.400 0.066 0.000 0.830 86 E CB -1.105 28.631 29.700 0.060 0.000 0.751 86 E HN 0.345 nan 8.360 nan 0.000 0.491 87 L N 0.382 121.657 121.223 0.088 0.000 2.529 87 L HA 0.186 4.529 4.340 0.004 0.000 0.223 87 L C 2.459 179.412 176.870 0.138 0.000 1.113 87 L CA 0.350 55.244 54.840 0.089 0.000 0.861 87 L CB -0.331 41.763 42.059 0.058 0.000 1.012 87 L HN 0.191 nan 8.230 nan 0.000 0.461 88 G N 1.919 110.801 108.800 0.137 0.000 2.491 88 G HA2 -0.222 3.740 3.960 0.004 0.000 0.218 88 G HA3 -0.222 3.740 3.960 0.004 0.000 0.218 88 G C -0.698 174.293 174.900 0.152 0.000 1.180 88 G CA 0.809 46.012 45.100 0.171 0.000 0.774 88 G HN 0.295 nan 8.290 nan 0.000 0.562 89 P HA -0.038 nan 4.420 nan 0.000 0.217 89 P C 1.997 179.342 177.300 0.076 0.000 1.150 89 P CA 0.404 63.544 63.100 0.066 0.000 0.832 89 P CB -0.069 31.660 31.700 0.048 0.000 0.787 90 L N -1.110 120.177 121.223 0.107 0.000 2.027 90 L HA -0.061 4.282 4.340 0.004 0.000 0.206 90 L C 2.187 179.172 176.870 0.192 0.000 1.074 90 L CA 1.645 56.555 54.840 0.117 0.000 0.745 90 L CB -1.694 40.428 42.059 0.106 0.000 0.898 90 L HN 0.094 nan 8.230 nan 0.000 0.433 91 W N -0.073 121.232 121.300 0.008 0.000 2.338 91 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 91 W C 2.113 178.637 176.519 0.008 0.000 1.212 91 W CA 0.923 58.273 57.345 0.008 0.000 1.264 91 W CB 0.129 29.596 29.460 0.012 0.000 1.142 91 W HN 0.280 nan 8.180 nan 0.000 0.512 92 Q N 0.418 120.177 119.800 -0.069 0.000 2.119 92 Q HA -0.143 4.199 4.340 0.004 0.000 0.201 92 Q C 2.404 178.298 176.000 -0.175 0.000 0.972 92 Q CA 1.832 57.502 55.803 -0.223 0.000 0.847 92 Q CB -1.096 27.582 28.738 -0.099 0.000 0.903 92 Q HN 0.414 nan 8.270 nan 0.000 0.433 93 A N 0.878 123.655 122.820 -0.071 0.000 1.898 93 A HA -0.136 4.186 4.320 0.004 0.000 0.216 93 A C 2.138 179.686 177.584 -0.061 0.000 1.181 93 A CA 1.184 53.191 52.037 -0.050 0.000 0.620 93 A CB -0.666 18.331 19.000 -0.006 0.000 0.819 93 A HN 0.323 nan 8.150 nan 0.000 0.442 94 L N 0.087 121.291 121.223 -0.031 0.000 2.013 94 L HA -0.251 4.091 4.340 0.004 0.000 0.212 94 L C 2.434 179.226 176.870 -0.131 0.000 1.073 94 L CA 2.496 57.326 54.840 -0.016 0.000 0.753 94 L CB -0.922 41.213 42.059 0.127 0.000 0.890 94 L HN 0.527 nan 8.230 nan 0.000 0.432 95 Q N -0.839 118.755 119.800 -0.344 0.000 2.061 95 Q HA -0.202 4.141 4.340 0.004 0.000 0.204 95 Q C 2.234 178.101 176.000 -0.222 0.000 0.984 95 Q CA 1.834 57.387 55.803 -0.416 0.000 0.846 95 Q CB -0.370 27.948 28.738 -0.700 0.000 0.902 95 Q HN 0.723 nan 8.270 nan 0.000 0.421 96 A N 1.114 123.825 122.820 -0.182 0.000 1.898 96 A HA -0.201 4.121 4.320 0.004 0.000 0.216 96 A C 1.641 179.183 177.584 -0.070 0.000 1.181 96 A CA 1.677 53.646 52.037 -0.113 0.000 0.620 96 A CB -0.685 18.259 19.000 -0.093 0.000 0.819 96 A HN 0.404 nan 8.150 nan 0.000 0.442 97 N N 0.085 118.750 118.700 -0.058 0.000 2.166 97 N HA -0.066 4.677 4.740 0.004 0.000 0.186 97 N C 1.911 177.408 175.510 -0.022 0.000 1.019 97 N CA 1.039 54.072 53.050 -0.028 0.000 0.856 97 N CB -0.234 38.243 38.487 -0.016 0.000 0.993 97 N HN 0.496 nan 8.380 nan 0.000 0.426 98 A N 1.037 123.836 122.820 -0.035 0.000 1.933 98 A HA 0.009 4.332 4.320 0.004 0.000 0.218 98 A C 2.293 179.865 177.584 -0.021 0.000 1.175 98 A CA 1.623 53.647 52.037 -0.022 0.000 0.628 98 A CB -0.760 18.226 19.000 -0.023 0.000 0.814 98 A HN 0.346 nan 8.150 nan 0.000 0.444 99 A N -0.837 121.960 122.820 -0.039 0.000 1.898 99 A HA -0.191 4.132 4.320 0.004 0.000 0.216 99 A C 2.204 179.784 177.584 -0.007 0.000 1.181 99 A CA 1.720 53.740 52.037 -0.029 0.000 0.620 99 A CB -0.583 18.389 19.000 -0.047 0.000 0.819 99 A HN 0.651 nan 8.150 nan 0.000 0.442 100 Q N -0.425 119.372 119.800 -0.004 0.000 2.050 100 Q HA -0.162 4.180 4.340 0.004 0.000 0.202 100 Q C 2.221 178.257 176.000 0.060 0.000 0.980 100 Q CA 1.720 57.536 55.803 0.023 0.000 0.840 100 Q CB -0.368 28.383 28.738 0.020 0.000 0.898 100 Q HN 0.591 nan 8.270 nan 0.000 0.424 101 A N 1.150 123.994 122.820 0.039 0.000 1.883 101 A HA -0.232 4.091 4.320 0.004 0.000 0.217 101 A C 2.089 179.695 177.584 0.037 0.000 1.186 101 A CA 1.690 53.746 52.037 0.033 0.000 0.624 101 A CB -0.585 18.415 19.000 0.000 0.000 0.822 101 A HN 0.388 nan 8.150 nan 0.000 0.444 102 R N -0.844 119.670 120.500 0.025 0.000 2.081 102 R HA -0.154 4.188 4.340 0.004 0.000 0.235 102 R C 2.360 178.682 176.300 0.038 0.000 1.131 102 R CA 1.498 57.611 56.100 0.023 0.000 0.960 102 R CB -0.329 29.977 30.300 0.011 0.000 0.856 102 R HN 0.821 nan 8.270 nan 0.000 0.436 103 E N 0.161 120.386 120.200 0.042 0.000 2.051 103 E HA -0.259 4.093 4.350 0.004 0.000 0.192 103 E C 1.866 178.517 176.600 0.084 0.000 0.991 103 E CA 1.392 57.817 56.400 0.042 0.000 0.799 103 E CB -0.084 29.628 29.700 0.020 0.000 0.748 103 E HN 0.510 nan 8.360 nan 0.000 0.449 104 H N -0.584 118.479 119.070 -0.012 0.000 2.357 104 H HA -0.100 4.459 4.556 0.005 0.000 0.301 104 H C 2.236 177.559 175.328 -0.009 0.000 1.082 104 H CA 1.217 57.258 56.048 -0.011 0.000 1.342 104 H CB 0.159 29.914 29.762 -0.012 0.000 1.389 104 H HN 0.119 nan 8.280 nan 0.000 0.511 105 N N 0.644 119.416 118.700 0.120 0.000 2.120 105 N HA -0.193 4.549 4.740 0.004 0.000 0.188 105 N C 1.987 177.525 175.510 0.047 0.000 1.024 105 N CA 1.476 54.547 53.050 0.035 0.000 0.852 105 N CB -0.259 38.229 38.487 0.001 0.000 1.003 105 N HN 0.517 nan 8.380 nan 0.000 0.424 106 Q N 0.069 119.898 119.800 0.048 0.000 2.119 106 Q HA -0.103 4.239 4.340 0.004 0.000 0.201 106 Q C 2.203 178.227 176.000 0.039 0.000 0.972 106 Q CA 1.032 56.855 55.803 0.034 0.000 0.847 106 Q CB -0.017 28.736 28.738 0.025 0.000 0.903 106 Q HN 0.300 nan 8.270 nan 0.000 0.433 107 R N 0.018 120.551 120.500 0.055 0.000 2.091 107 R HA -0.146 4.197 4.340 0.004 0.000 0.238 107 R C 1.810 178.145 176.300 0.060 0.000 1.136 107 R CA 1.791 57.919 56.100 0.047 0.000 0.959 107 R CB -0.019 30.301 30.300 0.034 0.000 0.856 107 R HN 0.316 nan 8.270 nan 0.000 0.437 108 N N -0.315 118.442 118.700 0.095 0.000 2.166 108 N HA -0.097 4.645 4.740 0.004 0.000 0.186 108 N C 1.597 177.130 175.510 0.037 0.000 1.019 108 N CA 1.427 54.519 53.050 0.071 0.000 0.856 108 N CB -0.606 37.920 38.487 0.064 0.000 0.993 108 N HN 0.398 nan 8.380 nan 0.000 0.426 109 G N -0.282 108.537 108.800 0.031 0.000 2.422 109 G HA2 -0.213 3.750 3.960 0.004 0.000 0.218 109 G HA3 -0.213 3.750 3.960 0.004 0.000 0.218 109 G C 1.570 176.482 174.900 0.021 0.000 1.146 109 G CA 1.366 46.478 45.100 0.021 0.000 0.769 109 G HN 0.279 nan 8.290 nan 0.000 0.547 110 T N 0.955 115.522 114.554 0.022 0.000 2.812 110 T HA -0.066 4.287 4.350 0.004 0.000 0.264 110 T C 2.223 176.935 174.700 0.019 0.000 1.042 110 T CA 0.976 63.087 62.100 0.018 0.000 1.140 110 T CB -0.197 68.680 68.868 0.015 0.000 0.870 110 T HN 0.114 nan 8.240 nan 0.000 0.445 111 L N 1.236 122.472 121.223 0.022 0.000 2.083 111 L HA 0.050 4.392 4.340 0.004 0.000 0.209 111 L C 2.071 178.955 176.870 0.023 0.000 1.083 111 L CA 1.322 56.174 54.840 0.020 0.000 0.752 111 L CB -0.682 41.390 42.059 0.023 0.000 0.899 111 L HN 0.277 nan 8.230 nan 0.000 0.433 112 I N -0.522 120.063 120.570 0.026 0.000 2.151 112 I HA -0.383 3.789 4.170 0.004 0.000 0.243 112 I C 2.570 178.707 176.117 0.032 0.000 1.080 112 I CA 1.420 62.737 61.300 0.029 0.000 1.339 112 I CB -0.728 37.287 38.000 0.025 0.000 1.039 112 I HN 0.371 nan 8.210 nan 0.000 0.409 113 A N 0.320 123.156 122.820 0.028 0.000 1.902 113 A HA -0.136 4.186 4.320 0.004 0.000 0.217 113 A C 2.442 180.046 177.584 0.035 0.000 1.181 113 A CA 1.674 53.728 52.037 0.029 0.000 0.623 113 A CB -0.955 18.058 19.000 0.023 0.000 0.818 113 A HN 0.238 nan 8.150 nan 0.000 0.443 114 V N 1.522 121.455 119.914 0.032 0.000 2.287 114 V HA -0.307 3.816 4.120 0.004 0.000 0.248 114 V C 2.602 178.733 176.094 0.061 0.000 1.053 114 V CA 2.271 64.592 62.300 0.036 0.000 1.027 114 V CB -0.993 30.840 31.823 0.017 0.000 0.646 114 V HN 0.795 nan 8.190 nan 0.000 0.447 115 N N 0.448 119.180 118.700 0.054 0.000 2.084 115 N HA -0.150 4.593 4.740 0.004 0.000 0.190 115 N C 1.885 177.454 175.510 0.099 0.000 1.030 115 N CA 1.802 54.898 53.050 0.077 0.000 0.849 115 N CB -0.189 38.330 38.487 0.054 0.000 1.012 115 N HN 0.462 nan 8.380 nan 0.000 0.423 116 L N 0.611 121.875 121.223 0.068 0.000 2.079 116 L HA -0.095 4.248 4.340 0.004 0.000 0.210 116 L C 2.834 179.735 176.870 0.052 0.000 1.081 116 L CA 1.032 55.905 54.840 0.055 0.000 0.752 116 L CB -0.312 41.772 42.059 0.041 0.000 0.896 116 L HN 0.169 nan 8.230 nan 0.000 0.433 117 R N -1.347 119.190 120.500 0.061 0.000 2.115 117 R HA -0.156 4.187 4.340 0.004 0.000 0.226 117 R C 2.308 178.651 176.300 0.072 0.000 1.100 117 R CA 0.989 57.121 56.100 0.053 0.000 0.980 117 R CB -0.253 30.076 30.300 0.049 0.000 0.875 117 R HN 0.349 nan 8.270 nan 0.000 0.445 118 H N 0.254 119.329 119.070 0.008 0.000 2.290 118 H HA -0.077 4.481 4.556 0.004 0.000 0.298 118 H C 1.728 177.059 175.328 0.006 0.000 1.087 118 H CA 2.400 58.451 56.048 0.006 0.000 1.291 118 H CB -0.229 29.537 29.762 0.008 0.000 1.369 118 H HN -0.037 nan 8.280 nan 0.000 0.492 119 T N 0.242 114.792 114.554 -0.006 0.000 2.652 119 T HA -0.261 4.091 4.350 0.004 0.000 0.267 119 T C 1.959 176.613 174.700 -0.076 0.000 1.039 119 T CA 1.727 63.790 62.100 -0.063 0.000 1.153 119 T CB -0.377 68.500 68.868 0.015 0.000 0.863 119 T HN 0.485 nan 8.240 nan 0.000 0.428 120 Q N 0.625 120.404 119.800 -0.036 0.000 2.077 120 Q HA -0.214 4.129 4.340 0.004 0.000 0.206 120 Q C 2.140 178.110 176.000 -0.049 0.000 0.989 120 Q CA 1.874 57.658 55.803 -0.031 0.000 0.853 120 Q CB -0.088 28.644 28.738 -0.010 0.000 0.907 120 Q HN 0.614 nan 8.270 nan 0.000 0.418 121 E N -0.422 119.741 120.200 -0.063 0.000 2.106 121 E HA -0.115 4.237 4.350 0.004 0.000 0.192 121 E C 2.157 178.698 176.600 -0.099 0.000 0.984 121 E CA 1.245 57.605 56.400 -0.066 0.000 0.806 121 E CB 0.117 29.788 29.700 -0.048 0.000 0.750 121 E HN 0.283 nan 8.360 nan 0.000 0.458 122 S N 1.034 116.628 115.700 -0.176 0.000 2.356 122 S HA -0.126 4.346 4.470 0.004 0.000 0.223 122 S C 2.031 176.572 174.600 -0.100 0.000 1.032 122 S CA 0.862 58.959 58.200 -0.173 0.000 1.005 122 S CB -0.218 62.821 63.200 -0.270 0.000 0.867 122 S HN 0.180 nan 8.310 nan 0.000 0.449 123 L N 1.358 122.529 121.223 -0.087 0.000 2.093 123 L HA -0.112 4.230 4.340 0.004 0.000 0.208 123 L C 2.401 179.247 176.870 -0.040 0.000 1.085 123 L CA 1.113 55.920 54.840 -0.054 0.000 0.755 123 L CB -0.576 41.456 42.059 -0.045 0.000 0.904 123 L HN 0.255 nan 8.230 nan 0.000 0.435 124 D N 0.284 120.660 120.400 -0.040 0.000 2.144 124 D HA -0.159 4.483 4.640 0.004 0.000 0.199 124 D C 2.125 178.411 176.300 -0.024 0.000 0.984 124 D CA 1.434 55.418 54.000 -0.027 0.000 0.834 124 D CB 0.297 41.083 40.800 -0.024 0.000 0.955 124 D HN 0.305 nan 8.370 nan 0.000 0.465 125 A N 0.483 123.284 122.820 -0.030 0.000 2.067 125 A HA -0.068 4.254 4.320 0.004 0.000 0.219 125 A C 2.311 179.884 177.584 -0.018 0.000 1.158 125 A CA 0.525 52.548 52.037 -0.023 0.000 0.661 125 A CB -0.500 18.483 19.000 -0.029 0.000 0.801 125 A HN 0.273 nan 8.150 nan 0.000 0.452 126 L N -1.054 120.156 121.223 -0.021 0.000 2.551 126 L HA -0.031 4.311 4.340 0.004 0.000 0.228 126 L C 2.197 179.063 176.870 -0.007 0.000 1.153 126 L CA 0.088 54.920 54.840 -0.013 0.000 0.851 126 L CB -0.468 41.580 42.059 -0.018 0.000 0.959 126 L HN 0.205 nan 8.230 nan 0.000 0.451 127 R N 0.876 121.371 120.500 -0.008 0.000 2.241 127 R HA 0.002 4.345 4.340 0.004 0.000 0.224 127 R C 0.937 177.237 176.300 0.000 0.000 1.101 127 R CA 0.886 56.984 56.100 -0.005 0.000 0.995 127 R CB -0.612 29.684 30.300 -0.007 0.000 0.870 127 R HN 0.586 nan 8.270 nan 0.000 0.463 128 Q N 0.000 119.801 119.800 0.002 0.000 2.315 128 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 128 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 128 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481