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 1gmu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLYLTQRLEI PAAATASVTL PIDVRVKSRV KVTLNDGRDA GLLLPRGLLL DATA SEQUENCE RGGDVLSNEE GTEFVQVIAA DEEVSVVRCD DPFMLAKACY ALGNRHVPLQ DATA SEQUENCE IMPGELRYHH DHVLDDMLRQ FGLTVTFGQL PFEPEAGAYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.403 32.600 -0.328 0.000 1.302 2 L N 1.763 122.778 121.223 -0.347 0.000 2.331 2 L HA 0.524 4.865 4.340 0.001 0.000 0.278 2 L C -1.853 174.752 176.870 -0.442 0.000 1.106 2 L CA 0.426 55.104 54.840 -0.271 0.000 0.824 2 L CB 0.471 42.435 42.059 -0.159 0.000 1.142 2 L HN 0.538 nan 8.230 nan 0.000 0.443 3 Y N 5.513 125.788 120.300 -0.041 0.000 2.328 3 Y HA 0.479 5.028 4.550 -0.002 0.000 0.337 3 Y C -0.430 175.440 175.900 -0.050 0.000 0.966 3 Y CA -0.646 57.431 58.100 -0.038 0.000 1.136 3 Y CB 1.384 39.825 38.460 -0.032 0.000 1.170 3 Y HN 0.412 nan 8.280 nan 0.000 0.470 4 L N 3.931 125.197 121.223 0.072 0.000 2.255 4 L HA 0.283 4.624 4.340 0.001 0.000 0.289 4 L C 0.825 177.720 176.870 0.042 0.000 1.046 4 L CA -0.186 54.667 54.840 0.022 0.000 0.816 4 L CB 0.940 42.996 42.059 -0.005 0.000 1.197 4 L HN 0.807 nan 8.230 nan 0.000 0.427 5 T N -1.081 113.488 114.554 0.025 0.000 3.054 5 T HA 0.175 4.526 4.350 0.001 0.000 0.255 5 T C 0.261 174.966 174.700 0.009 0.000 1.035 5 T CA -0.253 61.859 62.100 0.019 0.000 0.941 5 T CB 0.197 69.072 68.868 0.011 0.000 1.026 5 T HN 0.648 nan 8.240 nan 0.000 0.533 6 Q N -0.148 119.656 119.800 0.007 0.000 2.522 6 Q HA 0.502 4.843 4.340 0.001 0.000 0.285 6 Q C -1.532 174.484 176.000 0.027 0.000 0.982 6 Q CA -1.306 54.506 55.803 0.015 0.000 0.805 6 Q CB 1.754 30.502 28.738 0.017 0.000 1.457 6 Q HN 0.171 nan 8.270 nan 0.000 0.394 7 R N 1.805 122.325 120.500 0.032 0.000 2.360 7 R HA 0.410 4.751 4.340 0.001 0.000 0.318 7 R C -1.281 175.050 176.300 0.052 0.000 0.950 7 R CA -0.624 55.502 56.100 0.042 0.000 0.837 7 R CB 0.791 31.107 30.300 0.028 0.000 1.165 7 R HN 0.595 nan 8.270 nan 0.000 0.458 8 L N 3.612 124.883 121.223 0.079 0.000 2.453 8 L HA 0.081 4.422 4.340 0.001 0.000 0.272 8 L C 1.620 178.517 176.870 0.046 0.000 1.182 8 L CA 0.634 55.521 54.840 0.078 0.000 0.858 8 L CB 0.826 42.956 42.059 0.117 0.000 1.120 8 L HN 0.755 nan 8.230 nan 0.000 0.474 9 E N 2.593 122.814 120.200 0.035 0.000 2.230 9 E HA 0.050 4.400 4.350 0.001 0.000 0.192 9 E C 0.166 176.774 176.600 0.014 0.000 0.987 9 E CA 0.460 56.873 56.400 0.021 0.000 0.841 9 E CB 0.288 29.998 29.700 0.018 0.000 0.783 9 E HN 0.589 nan 8.360 nan 0.000 0.481 10 I N 3.904 124.483 120.570 0.015 0.000 2.412 10 I HA 0.255 4.425 4.170 0.001 0.000 0.279 10 I C -2.218 173.890 176.117 -0.014 0.000 1.063 10 I CA -2.234 59.065 61.300 -0.002 0.000 1.193 10 I CB 1.124 39.121 38.000 -0.005 0.000 1.370 10 I HN -0.036 nan 8.210 nan 0.000 0.479 11 P HA 0.130 nan 4.420 nan 0.000 0.265 11 P C -0.290 176.928 177.300 -0.135 0.000 1.193 11 P CA 0.043 63.118 63.100 -0.042 0.000 0.765 11 P CB 1.484 33.170 31.700 -0.023 0.000 0.823 12 A N 3.131 125.783 122.820 -0.281 0.000 2.420 12 A HA 0.683 5.004 4.320 0.001 0.000 0.291 12 A C 0.042 177.387 177.584 -0.398 0.000 1.228 12 A CA -0.501 51.220 52.037 -0.526 0.000 0.933 12 A CB 0.201 18.401 19.000 -1.333 0.000 1.428 12 A HN 0.565 nan 8.150 nan 0.000 0.493 13 A N -0.048 122.539 122.820 -0.389 0.000 2.395 13 A HA 0.539 4.859 4.320 0.001 0.000 0.286 13 A C 0.535 178.057 177.584 -0.103 0.000 1.193 13 A CA 0.348 52.274 52.037 -0.186 0.000 0.852 13 A CB -1.049 17.875 19.000 -0.127 0.000 1.118 13 A HN 1.838 nan 8.150 nan 0.000 0.524 14 A N 2.913 125.723 122.820 -0.016 0.000 2.366 14 A HA 0.521 4.841 4.320 0.001 0.000 0.272 14 A C 1.222 178.845 177.584 0.065 0.000 1.135 14 A CA 0.301 52.388 52.037 0.084 0.000 0.804 14 A CB 0.024 19.070 19.000 0.076 0.000 1.064 14 A HN 1.368 nan 8.150 nan 0.000 0.499 15 T N -1.106 113.504 114.554 0.093 0.000 3.044 15 T HA 0.583 4.933 4.350 0.001 0.000 0.260 15 T C 0.380 175.108 174.700 0.047 0.000 1.019 15 T CA 0.570 62.707 62.100 0.060 0.000 0.921 15 T CB -0.043 68.865 68.868 0.067 0.000 1.053 15 T HN 1.484 nan 8.240 nan 0.000 0.533 16 A N 1.130 123.981 122.820 0.052 0.000 2.566 16 A HA 0.885 5.205 4.320 0.001 0.000 0.292 16 A C -0.469 177.134 177.584 0.032 0.000 1.112 16 A CA -0.586 51.471 52.037 0.033 0.000 0.707 16 A CB 1.621 20.635 19.000 0.023 0.000 1.302 16 A HN 0.732 nan 8.150 nan 0.000 0.409 17 S N -1.024 114.688 115.700 0.020 0.000 2.651 17 S HA 0.832 5.302 4.470 0.001 0.000 0.279 17 S C -1.413 173.193 174.600 0.011 0.000 1.148 17 S CA -0.508 57.703 58.200 0.019 0.000 0.837 17 S CB 1.406 64.617 63.200 0.018 0.000 1.138 17 S HN 2.128 nan 8.310 nan 0.000 0.478 18 V N 1.091 121.012 119.914 0.011 0.000 2.711 18 V HA 0.651 4.772 4.120 0.001 0.000 0.304 18 V C -1.232 174.868 176.094 0.010 0.000 1.097 18 V CA -0.115 62.189 62.300 0.006 0.000 0.906 18 V CB 2.051 33.874 31.823 0.000 0.000 1.015 18 V HN 1.126 nan 8.190 nan 0.000 0.427 19 T N 8.573 123.134 114.554 0.012 0.000 2.753 19 T HA 0.682 5.033 4.350 0.001 0.000 0.297 19 T C -0.500 174.212 174.700 0.020 0.000 0.981 19 T CA -0.104 62.007 62.100 0.018 0.000 0.956 19 T CB 0.420 69.300 68.868 0.020 0.000 0.936 19 T HN 0.527 nan 8.240 nan 0.000 0.463 20 L N 5.536 126.773 121.223 0.023 0.000 2.388 20 L HA 0.615 4.955 4.340 0.001 0.000 0.264 20 L C -2.312 174.584 176.870 0.044 0.000 0.998 20 L CA -2.681 52.174 54.840 0.026 0.000 0.817 20 L CB 2.656 44.722 42.059 0.013 0.000 1.338 20 L HN 0.332 nan 8.230 nan 0.000 0.414 21 P HA 0.154 nan 4.420 nan 0.000 0.278 21 P C 0.690 178.042 177.300 0.087 0.000 1.258 21 P CA -0.463 62.700 63.100 0.105 0.000 0.811 21 P CB 1.668 33.435 31.700 0.111 0.000 1.063 22 I N 1.261 121.913 120.570 0.137 0.000 2.264 22 I HA -0.243 3.927 4.170 0.001 0.000 0.248 22 I C 1.333 177.444 176.117 -0.011 0.000 1.111 22 I CA 1.863 63.181 61.300 0.029 0.000 1.382 22 I CB -0.946 37.067 38.000 0.020 0.000 1.060 22 I HN 0.187 nan 8.210 nan 0.000 0.418 23 D N -0.460 120.000 120.400 0.101 0.000 2.182 23 D HA -0.140 4.501 4.640 0.001 0.000 0.201 23 D C 2.292 178.597 176.300 0.007 0.000 0.986 23 D CA 1.265 55.305 54.000 0.068 0.000 0.847 23 D CB -0.080 40.780 40.800 0.100 0.000 0.942 23 D HN 0.284 nan 8.370 nan 0.000 0.467 24 V N 0.066 119.984 119.914 0.007 0.000 2.725 24 V HA -0.025 4.095 4.120 0.001 0.000 0.247 24 V C 2.025 178.099 176.094 -0.033 0.000 1.058 24 V CA 0.873 63.169 62.300 -0.006 0.000 1.080 24 V CB -0.197 31.629 31.823 0.006 0.000 0.713 24 V HN 0.109 nan 8.190 nan 0.000 0.465 25 R N 0.527 120.995 120.500 -0.054 0.000 2.339 25 R HA -0.031 4.310 4.340 0.001 0.000 0.199 25 R C 1.582 177.805 176.300 -0.130 0.000 1.018 25 R CA 1.221 57.274 56.100 -0.080 0.000 1.036 25 R CB -0.064 30.187 30.300 -0.082 0.000 0.899 25 R HN 0.619 nan 8.270 nan 0.000 0.473 26 V N -2.942 116.875 119.914 -0.162 0.000 3.427 26 V HA 0.246 4.367 4.120 0.001 0.000 0.305 26 V C 0.261 176.305 176.094 -0.084 0.000 1.412 26 V CA -0.279 61.907 62.300 -0.190 0.000 1.086 26 V CB -0.093 31.500 31.823 -0.383 0.000 0.964 26 V HN -0.052 nan 8.190 nan 0.000 0.439 27 K N 1.353 121.722 120.400 -0.051 0.000 2.118 27 K HA 0.470 4.791 4.320 0.001 0.000 0.267 27 K C 1.065 177.658 176.600 -0.011 0.000 0.991 27 K CA 0.488 56.764 56.287 -0.018 0.000 0.916 27 K CB 1.771 34.267 32.500 -0.006 0.000 1.041 27 K HN 0.404 nan 8.250 nan 0.000 0.455 28 S N 2.151 117.851 115.700 -0.001 0.000 2.483 28 S HA 0.082 4.552 4.470 0.001 0.000 0.221 28 S C 0.514 175.122 174.600 0.013 0.000 1.030 28 S CA -0.175 58.028 58.200 0.004 0.000 0.925 28 S CB 0.237 63.440 63.200 0.004 0.000 0.795 28 S HN 0.500 nan 8.310 nan 0.000 0.511 29 R N 0.561 121.071 120.500 0.016 0.000 2.473 29 R HA 0.766 5.107 4.340 0.001 0.000 0.303 29 R C -1.869 174.448 176.300 0.028 0.000 1.002 29 R CA -0.300 55.816 56.100 0.027 0.000 0.884 29 R CB 2.136 32.449 30.300 0.023 0.000 1.173 29 R HN 0.193 nan 8.270 nan 0.000 0.464 30 V N 2.241 122.176 119.914 0.034 0.000 3.177 30 V HA 0.292 4.412 4.120 0.001 0.000 0.287 30 V C -1.757 174.352 176.094 0.025 0.000 1.465 30 V CA -0.926 61.389 62.300 0.026 0.000 1.020 30 V CB 2.595 34.427 31.823 0.015 0.000 1.152 30 V HN 0.625 nan 8.190 nan 0.000 0.448 31 K N 4.088 124.498 120.400 0.016 0.000 2.234 31 K HA 0.748 5.069 4.320 0.001 0.000 0.282 31 K C -0.675 175.919 176.600 -0.010 0.000 1.039 31 K CA 0.333 56.620 56.287 -0.001 0.000 0.928 31 K CB 1.269 33.769 32.500 -0.000 0.000 1.039 31 K HN 1.287 nan 8.250 nan 0.000 0.470 32 V N -0.148 119.752 119.914 -0.024 0.000 3.158 32 V HA 0.737 4.857 4.120 0.001 0.000 0.311 32 V C -0.886 175.188 176.094 -0.032 0.000 1.181 32 V CA -0.765 61.522 62.300 -0.021 0.000 1.054 32 V CB 2.091 33.903 31.823 -0.017 0.000 1.085 32 V HN 0.701 nan 8.190 nan 0.000 0.446 33 T N 2.837 117.377 114.554 -0.023 0.000 2.840 33 T HA 0.616 4.967 4.350 0.001 0.000 0.287 33 T C -0.230 174.458 174.700 -0.020 0.000 0.991 33 T CA -0.375 61.710 62.100 -0.025 0.000 0.964 33 T CB 1.033 69.891 68.868 -0.018 0.000 0.954 33 T HN 0.715 nan 8.240 nan 0.000 0.438 34 L N 2.616 123.824 121.223 -0.025 0.000 2.476 34 L HA 0.241 4.582 4.340 0.001 0.000 0.264 34 L C 1.535 178.400 176.870 -0.009 0.000 1.224 34 L CA -0.666 54.164 54.840 -0.016 0.000 0.821 34 L CB 0.293 42.340 42.059 -0.021 0.000 1.101 34 L HN 0.604 nan 8.230 nan 0.000 0.488 35 N N 0.945 119.644 118.700 -0.003 0.000 2.571 35 N HA -0.096 4.644 4.740 0.001 0.000 0.189 35 N C 0.469 175.979 175.510 -0.000 0.000 1.154 35 N CA 0.556 53.607 53.050 0.001 0.000 0.907 35 N CB -0.172 38.318 38.487 0.005 0.000 0.977 35 N HN 0.604 nan 8.380 nan 0.000 0.449 36 D N -2.089 118.308 120.400 -0.004 0.000 2.395 36 D HA 0.206 4.847 4.640 0.001 0.000 0.213 36 D C 1.250 177.545 176.300 -0.008 0.000 1.110 36 D CA 0.166 54.164 54.000 -0.004 0.000 0.835 36 D CB 0.064 40.862 40.800 -0.003 0.000 0.965 36 D HN 0.072 nan 8.370 nan 0.000 0.505 37 G N 0.403 109.197 108.800 -0.010 0.000 2.241 37 G HA2 -0.330 3.630 3.960 0.001 0.000 0.244 37 G HA3 -0.330 3.630 3.960 0.001 0.000 0.244 37 G C 0.366 175.253 174.900 -0.021 0.000 0.998 37 G CA -0.207 44.885 45.100 -0.014 0.000 0.621 37 G HN 0.424 nan 8.290 nan 0.000 0.519 38 R N 1.339 121.823 120.500 -0.026 0.000 2.623 38 R HA 0.421 4.761 4.340 0.001 0.000 0.271 38 R C -0.446 175.823 176.300 -0.051 0.000 1.043 38 R CA 0.116 56.193 56.100 -0.038 0.000 1.083 38 R CB 0.257 30.532 30.300 -0.041 0.000 0.974 38 R HN 0.313 nan 8.270 nan 0.000 0.436 39 D N 0.518 120.879 120.400 -0.066 0.000 2.304 39 D HA 0.469 5.109 4.640 0.001 0.000 0.247 39 D C -0.603 175.619 176.300 -0.130 0.000 1.089 39 D CA 0.316 54.266 54.000 -0.084 0.000 0.910 39 D CB 1.394 42.143 40.800 -0.084 0.000 1.199 39 D HN 0.580 nan 8.370 nan 0.000 0.426 40 A N 0.705 123.441 122.820 -0.139 0.000 2.572 40 A HA 0.789 5.110 4.320 0.001 0.000 0.295 40 A C -0.485 176.989 177.584 -0.184 0.000 1.072 40 A CA -0.692 51.230 52.037 -0.192 0.000 0.691 40 A CB 1.851 20.778 19.000 -0.122 0.000 1.291 40 A HN 0.524 nan 8.150 nan 0.000 0.404 41 G N 0.610 109.258 108.800 -0.254 0.000 2.544 41 G HA2 0.567 4.527 3.960 0.001 0.000 0.313 41 G HA3 0.567 4.527 3.960 0.001 0.000 0.313 41 G C -0.743 174.193 174.900 0.060 0.000 1.316 41 G CA -0.540 44.518 45.100 -0.069 0.000 0.944 41 G HN 0.666 nan 8.290 nan 0.000 0.489 42 L N 2.093 123.351 121.223 0.059 0.000 2.290 42 L HA 0.379 4.719 4.340 0.001 0.000 0.284 42 L C -0.276 176.646 176.870 0.086 0.000 1.078 42 L CA -0.647 54.227 54.840 0.057 0.000 0.815 42 L CB 1.471 43.546 42.059 0.026 0.000 1.162 42 L HN 0.286 nan 8.230 nan 0.000 0.435 43 L N 5.399 126.672 121.223 0.083 0.000 2.625 43 L HA 0.371 4.712 4.340 0.001 0.000 0.255 43 L C -0.554 176.332 176.870 0.027 0.000 1.493 43 L CA 0.124 54.997 54.840 0.056 0.000 0.796 43 L CB 0.457 42.551 42.059 0.058 0.000 1.064 43 L HN 0.365 nan 8.230 nan 0.000 0.516 44 L N 0.859 122.094 121.223 0.020 0.000 2.365 44 L HA 0.669 5.010 4.340 0.001 0.000 0.267 44 L C -1.901 174.973 176.870 0.005 0.000 1.033 44 L CA -1.709 53.138 54.840 0.011 0.000 0.802 44 L CB 0.379 42.443 42.059 0.009 0.000 1.267 44 L HN 0.168 nan 8.230 nan 0.000 0.457 45 P HA 0.292 nan 4.420 nan 0.000 0.274 45 P C -0.416 176.886 177.300 0.003 0.000 1.231 45 P CA -0.446 62.656 63.100 0.003 0.000 0.790 45 P CB 0.648 32.350 31.700 0.004 0.000 0.951 46 R N 0.724 121.227 120.500 0.004 0.000 2.637 46 R HA 0.448 4.789 4.340 0.001 0.000 0.269 46 R C 1.022 177.326 176.300 0.008 0.000 1.089 46 R CA 0.353 56.456 56.100 0.005 0.000 1.177 46 R CB -0.168 30.136 30.300 0.008 0.000 1.091 46 R HN 0.828 nan 8.270 nan 0.000 0.540 47 G N 0.545 109.351 108.800 0.011 0.000 2.136 47 G HA2 -0.239 3.722 3.960 0.001 0.000 0.242 47 G HA3 -0.239 3.722 3.960 0.001 0.000 0.242 47 G C -0.131 174.775 174.900 0.010 0.000 0.989 47 G CA -0.249 44.861 45.100 0.016 0.000 0.682 47 G HN 0.327 nan 8.290 nan 0.000 0.522 48 L N -0.299 120.923 121.223 -0.003 0.000 2.331 48 L HA 0.790 5.130 4.340 0.001 0.000 0.275 48 L C -0.089 176.758 176.870 -0.038 0.000 1.022 48 L CA -1.294 53.539 54.840 -0.012 0.000 0.812 48 L CB 1.754 43.806 42.059 -0.011 0.000 1.257 48 L HN 0.080 nan 8.230 nan 0.000 0.435 49 L N 4.183 125.380 121.223 -0.043 0.000 2.353 49 L HA 0.425 4.765 4.340 0.001 0.000 0.270 49 L C -0.654 176.176 176.870 -0.067 0.000 1.003 49 L CA -0.150 54.638 54.840 -0.087 0.000 0.862 49 L CB 1.020 43.038 42.059 -0.068 0.000 1.221 49 L HN 0.395 nan 8.230 nan 0.000 0.430 50 L N 5.539 126.719 121.223 -0.072 0.000 2.433 50 L HA 0.343 4.684 4.340 0.001 0.000 0.275 50 L C 0.477 177.318 176.870 -0.047 0.000 1.128 50 L CA -0.206 54.607 54.840 -0.045 0.000 0.875 50 L CB -0.031 42.007 42.059 -0.035 0.000 1.171 50 L HN 0.517 nan 8.230 nan 0.000 0.463 51 R N 2.118 122.600 120.500 -0.030 0.000 2.573 51 R HA 0.396 4.737 4.340 0.001 0.000 0.272 51 R C 0.211 176.504 176.300 -0.011 0.000 1.009 51 R CA -0.677 55.407 56.100 -0.026 0.000 1.059 51 R CB 1.286 31.575 30.300 -0.018 0.000 1.112 51 R HN 0.701 nan 8.270 nan 0.000 0.517 52 G N -0.655 108.141 108.800 -0.006 0.000 2.380 52 G HA2 0.325 4.285 3.960 0.001 0.000 0.242 52 G HA3 0.325 4.285 3.960 0.001 0.000 0.242 52 G C 0.854 175.758 174.900 0.006 0.000 1.298 52 G CA 0.619 45.722 45.100 0.004 0.000 0.878 52 G HN 0.692 nan 8.290 nan 0.000 0.542 53 G N 2.041 110.847 108.800 0.009 0.000 2.254 53 G HA2 -0.241 3.719 3.960 0.001 0.000 0.225 53 G HA3 -0.241 3.719 3.960 0.001 0.000 0.225 53 G C 0.237 175.145 174.900 0.013 0.000 1.003 53 G CA 0.215 45.321 45.100 0.010 0.000 0.622 53 G HN 0.775 nan 8.290 nan 0.000 0.507 54 D N 0.550 120.958 120.400 0.013 0.000 2.399 54 D HA 0.456 5.096 4.640 0.001 0.000 0.241 54 D C 0.409 176.728 176.300 0.032 0.000 1.133 54 D CA 0.302 54.313 54.000 0.018 0.000 0.890 54 D CB 1.735 42.542 40.800 0.012 0.000 1.201 54 D HN 0.234 nan 8.370 nan 0.000 0.432 55 V N 3.421 123.365 119.914 0.048 0.000 2.409 55 V HA 0.333 4.453 4.120 0.001 0.000 0.291 55 V C 0.317 176.473 176.094 0.103 0.000 1.020 55 V CA -0.712 61.638 62.300 0.084 0.000 0.848 55 V CB 1.158 33.040 31.823 0.097 0.000 0.990 55 V HN 0.294 nan 8.190 nan 0.000 0.430 56 L N 4.143 125.421 121.223 0.092 0.000 2.352 56 L HA 0.878 5.218 4.340 0.001 0.000 0.269 56 L C 0.274 177.167 176.870 0.040 0.000 1.034 56 L CA -0.242 54.634 54.840 0.059 0.000 0.806 56 L CB 2.078 44.151 42.059 0.023 0.000 1.244 56 L HN 0.809 nan 8.230 nan 0.000 0.447 57 S N -0.982 114.696 115.700 -0.038 0.000 2.607 57 S HA 0.523 4.993 4.470 0.001 0.000 0.273 57 S C -1.102 173.395 174.600 -0.172 0.000 1.148 57 S CA -1.139 56.923 58.200 -0.229 0.000 0.833 57 S CB 1.767 64.746 63.200 -0.367 0.000 1.130 57 S HN 0.659 nan 8.310 nan 0.000 0.470 58 N N 0.329 118.888 118.700 -0.236 0.000 2.379 58 N HA 0.189 4.930 4.740 0.001 0.000 0.260 58 N C 0.970 176.422 175.510 -0.097 0.000 1.254 58 N CA -0.257 52.722 53.050 -0.119 0.000 0.958 58 N CB -0.185 38.238 38.487 -0.108 0.000 1.208 58 N HN 0.924 nan 8.380 nan 0.000 0.532 59 E N -0.673 119.502 120.200 -0.042 0.000 2.085 59 E HA -0.278 4.073 4.350 0.001 0.000 0.194 59 E C 0.828 177.407 176.600 -0.035 0.000 0.994 59 E CA 1.431 57.813 56.400 -0.030 0.000 0.801 59 E CB -0.354 29.336 29.700 -0.017 0.000 0.743 59 E HN 0.791 nan 8.360 nan 0.000 0.453 60 E N 1.147 121.320 120.200 -0.045 0.000 2.481 60 E HA -0.006 4.344 4.350 0.001 0.000 0.195 60 E C 1.111 177.684 176.600 -0.044 0.000 1.047 60 E CA 0.665 57.045 56.400 -0.033 0.000 0.867 60 E CB -0.014 29.671 29.700 -0.025 0.000 0.858 60 E HN 0.396 nan 8.360 nan 0.000 0.513 61 G N 1.791 110.519 108.800 -0.121 0.000 2.272 61 G HA2 -0.300 3.660 3.960 0.001 0.000 0.280 61 G HA3 -0.300 3.660 3.960 0.001 0.000 0.280 61 G C 0.636 175.435 174.900 -0.168 0.000 1.067 61 G CA 0.887 45.881 45.100 -0.177 0.000 0.902 61 G HN 0.500 nan 8.290 nan 0.000 0.500 62 T N -3.892 110.508 114.554 -0.258 0.000 3.003 62 T HA 0.505 4.856 4.350 0.001 0.000 0.261 62 T C 0.360 174.961 174.700 -0.165 0.000 1.003 62 T CA 0.769 62.812 62.100 -0.095 0.000 0.917 62 T CB 1.070 69.917 68.868 -0.036 0.000 1.084 62 T HN 0.523 nan 8.240 nan 0.000 0.522 63 E N 0.404 120.321 120.200 -0.472 0.000 2.256 63 E HA 0.607 4.957 4.350 0.001 0.000 0.268 63 E C -1.972 174.230 176.600 -0.662 0.000 0.877 63 E CA -0.896 55.302 56.400 -0.336 0.000 0.757 63 E CB 1.152 30.736 29.700 -0.192 0.000 1.183 63 E HN 0.266 nan 8.360 nan 0.000 0.418 64 F N 3.068 123.019 119.950 0.001 0.000 2.518 64 F HA 0.549 5.078 4.527 0.003 0.000 0.323 64 F C -0.760 175.040 175.800 -0.001 0.000 1.129 64 F CA -0.976 57.025 58.000 0.001 0.000 0.920 64 F CB 1.927 40.928 39.000 0.002 0.000 1.160 64 F HN 0.156 nan 8.300 nan 0.000 0.440 65 V N 2.927 122.918 119.914 0.128 0.000 2.487 65 V HA 0.392 4.513 4.120 0.001 0.000 0.298 65 V C -0.486 175.651 176.094 0.071 0.000 1.028 65 V CA -0.866 61.478 62.300 0.073 0.000 0.860 65 V CB 1.675 33.512 31.823 0.023 0.000 0.991 65 V HN 0.758 nan 8.190 nan 0.000 0.427 66 Q N 2.932 122.766 119.800 0.058 0.000 2.256 66 Q HA 0.562 4.902 4.340 0.001 0.000 0.254 66 Q C -0.911 175.106 176.000 0.028 0.000 0.916 66 Q CA -0.390 55.439 55.803 0.043 0.000 0.932 66 Q CB 1.780 30.539 28.738 0.036 0.000 1.207 66 Q HN 0.634 nan 8.270 nan 0.000 0.426 67 V N 5.293 125.221 119.914 0.023 0.000 2.583 67 V HA 0.280 4.400 4.120 0.001 0.000 0.287 67 V C 0.009 176.112 176.094 0.015 0.000 1.051 67 V CA -0.318 61.991 62.300 0.015 0.000 1.010 67 V CB 1.145 32.974 31.823 0.009 0.000 0.988 67 V HN 0.696 nan 8.190 nan 0.000 0.478 68 I N 3.296 123.875 120.570 0.015 0.000 2.498 68 I HA 0.498 4.668 4.170 0.001 0.000 0.290 68 I C 0.375 176.505 176.117 0.023 0.000 1.032 68 I CA -0.650 60.661 61.300 0.018 0.000 1.073 68 I CB 1.680 39.692 38.000 0.019 0.000 1.251 68 I HN 0.685 nan 8.210 nan 0.000 0.426 69 A N 5.112 127.948 122.820 0.027 0.000 2.451 69 A HA 0.642 4.963 4.320 0.001 0.000 0.266 69 A C 0.551 178.167 177.584 0.055 0.000 1.119 69 A CA -0.207 51.855 52.037 0.041 0.000 0.786 69 A CB 0.150 19.177 19.000 0.044 0.000 1.061 69 A HN 0.872 nan 8.150 nan 0.000 0.503 70 A N 3.072 125.931 122.820 0.064 0.000 2.332 70 A HA 0.476 4.797 4.320 0.001 0.000 0.258 70 A C -0.005 177.632 177.584 0.088 0.000 1.087 70 A CA -0.522 51.555 52.037 0.067 0.000 0.802 70 A CB 0.117 19.155 19.000 0.064 0.000 1.042 70 A HN 0.796 nan 8.150 nan 0.000 0.489 71 D N 1.283 121.726 120.400 0.072 0.000 2.389 71 D HA 0.348 4.989 4.640 0.001 0.000 0.247 71 D C 0.003 176.356 176.300 0.088 0.000 1.128 71 D CA 0.685 54.730 54.000 0.075 0.000 0.884 71 D CB 0.812 41.645 40.800 0.054 0.000 1.194 71 D HN 0.545 nan 8.370 nan 0.000 0.441 72 E N 0.792 121.052 120.200 0.101 0.000 2.369 72 E HA 0.245 4.595 4.350 0.001 0.000 0.270 72 E C -0.877 175.764 176.600 0.068 0.000 0.909 72 E CA -0.910 55.556 56.400 0.111 0.000 0.775 72 E CB 1.365 31.190 29.700 0.209 0.000 1.270 72 E HN 0.171 nan 8.360 nan 0.000 0.445 73 E N 1.178 121.423 120.200 0.075 0.000 2.159 73 E HA 0.175 4.525 4.350 0.001 0.000 0.272 73 E C -0.397 176.236 176.600 0.054 0.000 1.138 73 E CA -0.185 56.261 56.400 0.077 0.000 0.915 73 E CB 0.224 29.970 29.700 0.076 0.000 1.028 73 E HN 0.264 nan 8.360 nan 0.000 0.423 74 V N -0.246 119.643 119.914 -0.042 0.000 2.914 74 V HA 0.651 4.772 4.120 0.001 0.000 0.314 74 V C 0.034 175.958 176.094 -0.284 0.000 1.084 74 V CA -1.060 61.112 62.300 -0.213 0.000 0.963 74 V CB 2.394 33.996 31.823 -0.368 0.000 1.025 74 V HN 0.420 nan 8.190 nan 0.000 0.432 75 S N 1.591 116.994 115.700 -0.496 0.000 2.562 75 S HA 0.752 5.223 4.470 0.001 0.000 0.275 75 S C -0.347 173.931 174.600 -0.538 0.000 1.281 75 S CA -0.446 57.399 58.200 -0.592 0.000 1.045 75 S CB 1.418 64.056 63.200 -0.937 0.000 0.962 75 S HN 0.786 nan 8.310 nan 0.000 0.503 76 V N 3.405 123.131 119.914 -0.314 0.000 2.540 76 V HA 0.525 4.646 4.120 0.001 0.000 0.302 76 V C -0.759 175.268 176.094 -0.112 0.000 1.035 76 V CA -0.645 61.539 62.300 -0.194 0.000 0.873 76 V CB 1.915 33.652 31.823 -0.144 0.000 0.992 76 V HN 0.642 nan 8.190 nan 0.000 0.428 77 V N 5.395 125.280 119.914 -0.048 0.000 2.380 77 V HA 0.495 4.616 4.120 0.001 0.000 0.286 77 V C -0.125 175.974 176.094 0.009 0.000 1.015 77 V CA -0.712 61.593 62.300 0.008 0.000 0.834 77 V CB 1.507 33.375 31.823 0.076 0.000 1.009 77 V HN 0.807 nan 8.190 nan 0.000 0.428 78 R N 2.865 123.363 120.500 -0.002 0.000 2.255 78 R HA 0.713 5.054 4.340 0.001 0.000 0.326 78 R C -0.870 175.435 176.300 0.008 0.000 0.986 78 R CA -0.300 55.800 56.100 0.000 0.000 0.847 78 R CB 1.699 31.992 30.300 -0.011 0.000 1.111 78 R HN 0.682 nan 8.270 nan 0.000 0.452 79 C N 2.754 122.061 119.300 0.012 0.000 2.642 79 C HA 0.259 4.720 4.460 0.001 0.000 0.344 79 C C 0.264 175.264 174.990 0.017 0.000 1.110 79 C CA -0.672 58.355 59.018 0.015 0.000 1.298 79 C CB 1.181 28.929 27.740 0.013 0.000 1.827 79 C HN 0.855 nan 8.230 nan 0.000 0.467 80 D N 1.915 122.326 120.400 0.018 0.000 2.328 80 D HA 0.051 4.692 4.640 0.001 0.000 0.226 80 D C 0.003 176.321 176.300 0.030 0.000 1.066 80 D CA 0.748 54.761 54.000 0.021 0.000 0.861 80 D CB 0.257 41.068 40.800 0.017 0.000 0.912 80 D HN 0.665 nan 8.370 nan 0.000 0.521 81 D N 0.793 121.215 120.400 0.036 0.000 2.485 81 D HA 0.123 4.763 4.640 0.001 0.000 0.229 81 D C -1.781 174.559 176.300 0.067 0.000 1.101 81 D CA -2.191 51.844 54.000 0.058 0.000 0.906 81 D CB 1.796 42.633 40.800 0.061 0.000 1.019 81 D HN -0.149 nan 8.370 nan 0.000 0.516 82 P HA -0.135 nan 4.420 nan 0.000 0.217 82 P C 1.370 178.751 177.300 0.135 0.000 1.148 82 P CA 0.819 63.966 63.100 0.078 0.000 0.834 82 P CB 0.039 31.778 31.700 0.065 0.000 0.783 83 F N -0.942 118.992 119.950 -0.027 0.000 2.113 83 F HA -0.212 4.315 4.527 0.001 0.000 0.297 83 F C 2.257 178.023 175.800 -0.056 0.000 1.103 83 F CA 0.896 58.874 58.000 -0.037 0.000 1.248 83 F CB -0.231 38.753 39.000 -0.027 0.000 0.999 83 F HN -0.174 nan 8.300 nan 0.000 0.475 84 M N 0.860 120.410 119.600 -0.083 0.000 2.117 84 M HA -0.196 4.285 4.480 0.001 0.000 0.262 84 M C 1.826 177.996 176.300 -0.217 0.000 1.065 84 M CA 1.762 56.927 55.300 -0.225 0.000 1.114 84 M CB -0.715 31.830 32.600 -0.091 0.000 1.361 84 M HN 0.227 nan 8.290 nan 0.000 0.408 85 L N -0.809 120.355 121.223 -0.098 0.000 2.093 85 L HA -0.145 4.196 4.340 0.001 0.000 0.208 85 L C 2.485 179.298 176.870 -0.094 0.000 1.085 85 L CA 1.043 55.836 54.840 -0.078 0.000 0.755 85 L CB -1.075 40.975 42.059 -0.015 0.000 0.904 85 L HN 0.418 nan 8.230 nan 0.000 0.435 86 A N 0.269 123.047 122.820 -0.071 0.000 1.902 86 A HA -0.212 4.108 4.320 0.001 0.000 0.217 86 A C 2.312 179.823 177.584 -0.121 0.000 1.181 86 A CA 1.579 53.588 52.037 -0.048 0.000 0.623 86 A CB -0.305 18.716 19.000 0.035 0.000 0.818 86 A HN 0.311 nan 8.150 nan 0.000 0.443 87 K N -0.312 119.924 120.400 -0.274 0.000 2.097 87 K HA -0.041 4.280 4.320 0.001 0.000 0.206 87 K C 2.280 178.626 176.600 -0.424 0.000 1.049 87 K CA 1.041 57.111 56.287 -0.361 0.000 0.933 87 K CB -0.309 31.846 32.500 -0.575 0.000 0.717 87 K HN 0.444 nan 8.250 nan 0.000 0.442 88 A N 1.106 123.644 122.820 -0.469 0.000 1.898 88 A HA -0.169 4.151 4.320 0.001 0.000 0.216 88 A C 2.403 179.883 177.584 -0.173 0.000 1.181 88 A CA 1.339 53.137 52.037 -0.398 0.000 0.620 88 A CB -0.922 17.924 19.000 -0.257 0.000 0.819 88 A HN 0.392 nan 8.150 nan 0.000 0.442 89 C N -2.283 116.959 119.300 -0.097 0.000 2.425 89 C HA -0.093 4.367 4.460 0.001 0.000 0.277 89 C C 2.473 177.466 174.990 0.004 0.000 1.280 89 C CA 1.061 60.061 59.018 -0.029 0.000 1.744 89 C CB -1.516 26.226 27.740 0.004 0.000 1.989 89 C HN 0.724 nan 8.230 nan 0.000 0.491 90 Y N 2.149 122.378 120.300 -0.119 0.000 2.181 90 Y HA -0.080 4.471 4.550 0.001 0.000 0.288 90 Y C 2.459 178.305 175.900 -0.089 0.000 1.146 90 Y CA 1.384 59.430 58.100 -0.091 0.000 1.164 90 Y CB -0.752 37.656 38.460 -0.087 0.000 0.982 90 Y HN 0.233 nan 8.280 nan 0.000 0.515 91 A N 0.113 122.870 122.820 -0.105 0.000 1.902 91 A HA -0.160 4.161 4.320 0.001 0.000 0.217 91 A C 2.294 179.769 177.584 -0.182 0.000 1.181 91 A CA 1.901 53.860 52.037 -0.130 0.000 0.623 91 A CB -1.143 17.903 19.000 0.076 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.443 92 L N -0.810 120.317 121.223 -0.160 0.000 2.093 92 L HA -0.061 4.280 4.340 0.001 0.000 0.208 92 L C 2.800 179.556 176.870 -0.191 0.000 1.085 92 L CA 0.914 55.644 54.840 -0.185 0.000 0.755 92 L CB -0.665 41.285 42.059 -0.181 0.000 0.904 92 L HN 0.479 nan 8.230 nan 0.000 0.435 93 G N -0.136 108.553 108.800 -0.185 0.000 2.418 93 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 93 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 93 G C 1.309 176.010 174.900 -0.332 0.000 1.158 93 G CA 0.885 45.877 45.100 -0.181 0.000 0.771 93 G HN 0.358 nan 8.290 nan 0.000 0.545 94 N N 0.033 118.467 118.700 -0.444 0.000 2.289 94 N HA -0.033 4.708 4.740 0.001 0.000 0.184 94 N C 2.055 177.200 175.510 -0.608 0.000 1.016 94 N CA 0.609 53.340 53.050 -0.533 0.000 0.872 94 N CB -0.060 38.119 38.487 -0.513 0.000 0.973 94 N HN 0.236 nan 8.380 nan 0.000 0.433 95 R N -0.214 120.026 120.500 -0.434 0.000 2.334 95 R HA 0.129 4.470 4.340 0.001 0.000 0.220 95 R C -0.450 175.707 176.300 -0.238 0.000 0.917 95 R CA -0.052 55.857 56.100 -0.320 0.000 1.073 95 R CB 0.004 30.193 30.300 -0.185 0.000 1.056 95 R HN 0.308 nan 8.270 nan 0.000 0.506 96 H N -1.208 117.805 119.070 -0.096 0.000 2.692 96 H HA -0.122 4.434 4.556 0.001 0.000 0.316 96 H C -0.785 174.499 175.328 -0.073 0.000 1.176 96 H CA 0.511 56.508 56.048 -0.085 0.000 1.142 96 H CB -2.164 27.558 29.762 -0.067 0.000 1.475 96 H HN -0.037 nan 8.280 nan 0.000 0.423 97 V N 1.871 121.775 119.914 -0.016 0.000 2.364 97 V HA 0.184 4.304 4.120 0.001 0.000 0.272 97 V C -1.520 174.582 176.094 0.013 0.000 1.036 97 V CA -1.355 60.940 62.300 -0.009 0.000 0.880 97 V CB 1.453 33.208 31.823 -0.113 0.000 0.991 97 V HN 0.084 nan 8.190 nan 0.000 0.460 98 P HA 0.185 nan 4.420 nan 0.000 0.263 98 P C -0.850 176.565 177.300 0.190 0.000 1.195 98 P CA 0.067 63.176 63.100 0.014 0.000 0.762 98 P CB 0.463 32.199 31.700 0.061 0.000 0.799 99 L N 3.003 124.293 121.223 0.112 0.000 2.401 99 L HA 0.455 4.795 4.340 0.001 0.000 0.266 99 L C -0.740 176.220 176.870 0.150 0.000 0.991 99 L CA -0.639 54.328 54.840 0.211 0.000 0.818 99 L CB 2.287 44.417 42.059 0.118 0.000 1.321 99 L HN 0.248 nan 8.230 nan 0.000 0.413 100 Q N 4.324 124.285 119.800 0.268 0.000 2.290 100 Q HA 0.654 4.994 4.340 0.001 0.000 0.259 100 Q C -1.610 174.472 176.000 0.136 0.000 0.941 100 Q CA -0.439 55.457 55.803 0.156 0.000 0.912 100 Q CB 1.240 30.117 28.738 0.231 0.000 1.244 100 Q HN 0.724 nan 8.270 nan 0.000 0.441 101 I N 4.893 125.511 120.570 0.080 0.000 2.406 101 I HA 0.426 4.596 4.170 0.001 0.000 0.290 101 I C -0.479 175.668 176.117 0.049 0.000 0.999 101 I CA -0.592 60.747 61.300 0.065 0.000 1.124 101 I CB 1.586 39.614 38.000 0.048 0.000 1.289 101 I HN 0.633 nan 8.210 nan 0.000 0.441 102 M N 6.409 126.037 119.600 0.047 0.000 2.619 102 M HA 0.488 4.968 4.480 0.001 0.000 0.297 102 M C -2.702 173.616 176.300 0.029 0.000 1.229 102 M CA -1.809 53.512 55.300 0.036 0.000 0.860 102 M CB 2.116 34.738 32.600 0.037 0.000 1.741 102 M HN 0.153 nan 8.290 nan 0.000 0.462 103 P HA 0.147 nan 4.420 nan 0.000 0.265 103 P C 0.643 177.954 177.300 0.020 0.000 1.222 103 P CA 0.963 64.075 63.100 0.020 0.000 0.767 103 P CB 0.233 31.943 31.700 0.017 0.000 0.801 104 G N 1.955 110.768 108.800 0.021 0.000 2.162 104 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 104 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 104 G C 0.008 174.919 174.900 0.018 0.000 0.976 104 G CA 0.143 45.254 45.100 0.018 0.000 0.655 104 G HN 0.616 nan 8.290 nan 0.000 0.533 105 E N -0.739 119.476 120.200 0.024 0.000 2.352 105 E HA 0.639 4.990 4.350 0.001 0.000 0.280 105 E C -0.704 175.923 176.600 0.046 0.000 0.930 105 E CA -0.886 55.529 56.400 0.027 0.000 0.765 105 E CB 1.331 31.042 29.700 0.018 0.000 1.219 105 E HN 0.214 nan 8.360 nan 0.000 0.434 106 L N 2.867 124.124 121.223 0.056 0.000 2.341 106 L HA 0.715 5.056 4.340 0.001 0.000 0.267 106 L C -0.277 176.643 176.870 0.083 0.000 1.009 106 L CA -0.960 53.942 54.840 0.103 0.000 0.819 106 L CB 2.219 44.366 42.059 0.146 0.000 1.323 106 L HN 0.454 nan 8.230 nan 0.000 0.425 107 R N 1.524 122.109 120.500 0.142 0.000 2.604 107 R HA 0.614 4.954 4.340 0.001 0.000 0.281 107 R C -2.001 174.384 176.300 0.143 0.000 1.020 107 R CA -0.537 55.579 56.100 0.025 0.000 0.899 107 R CB 2.223 32.576 30.300 0.087 0.000 1.205 107 R HN 0.592 nan 8.270 nan 0.000 0.450 108 Y N -0.997 119.194 120.300 -0.181 0.000 2.656 108 Y HA 0.414 4.964 4.550 0.000 0.000 0.334 108 Y C -1.026 174.618 175.900 -0.426 0.000 1.179 108 Y CA -1.423 56.515 58.100 -0.269 0.000 1.050 108 Y CB 0.629 39.092 38.460 0.006 0.000 1.308 108 Y HN 0.424 nan 8.280 nan 0.000 0.456 109 H N 1.728 120.729 119.070 -0.115 0.000 3.070 109 H HA -0.003 4.553 4.556 0.001 0.000 0.313 109 H C -0.049 175.338 175.328 0.099 0.000 0.997 109 H CA 0.822 56.819 56.048 -0.084 0.000 1.438 109 H CB 0.087 29.886 29.762 0.061 0.000 1.455 109 H HN 0.877 nan 8.280 nan 0.000 0.575 110 H N 3.265 122.347 119.070 0.022 0.000 3.216 110 H HA -0.105 4.451 4.556 0.000 0.000 0.283 110 H C -0.232 175.153 175.328 0.095 0.000 0.921 110 H CA 0.166 56.213 56.048 -0.001 0.000 1.419 110 H CB 0.277 30.000 29.762 -0.065 0.000 1.460 110 H HN 0.560 nan 8.280 nan 0.000 0.553 111 D N 3.931 124.578 120.400 0.412 0.000 2.616 111 D HA -0.019 4.621 4.640 0.001 0.000 0.238 111 D C 0.460 176.933 176.300 0.289 0.000 1.354 111 D CA -0.564 53.590 54.000 0.258 0.000 0.970 111 D CB 0.684 41.635 40.800 0.252 0.000 1.369 111 D HN 0.756 nan 8.370 nan 0.000 0.585 112 H N 2.933 122.051 119.070 0.079 0.000 2.390 112 H HA -0.116 4.440 4.556 0.001 0.000 0.298 112 H C 1.611 176.989 175.328 0.084 0.000 1.106 112 H CA 2.259 58.357 56.048 0.082 0.000 1.297 112 H CB 0.310 30.075 29.762 0.005 0.000 1.375 112 H HN 0.232 nan 8.280 nan 0.000 0.509 113 V N 0.335 120.255 119.914 0.010 0.000 2.295 113 V HA -0.245 3.875 4.120 0.001 0.000 0.246 113 V C 2.695 178.758 176.094 -0.050 0.000 1.049 113 V CA 1.866 64.128 62.300 -0.065 0.000 1.024 113 V CB -0.589 31.228 31.823 -0.010 0.000 0.648 113 V HN 0.389 nan 8.190 nan 0.000 0.447 114 L N -0.361 120.873 121.223 0.018 0.000 2.093 114 L HA -0.137 4.203 4.340 0.001 0.000 0.208 114 L C 2.374 179.289 176.870 0.075 0.000 1.085 114 L CA 1.308 56.145 54.840 -0.004 0.000 0.755 114 L CB -0.744 41.263 42.059 -0.088 0.000 0.904 114 L HN 0.335 nan 8.230 nan 0.000 0.435 115 D N 0.185 120.685 120.400 0.166 0.000 2.097 115 D HA -0.190 4.450 4.640 0.001 0.000 0.195 115 D C 1.773 178.107 176.300 0.057 0.000 0.989 115 D CA 1.274 55.387 54.000 0.188 0.000 0.827 115 D CB -0.228 40.707 40.800 0.224 0.000 0.966 115 D HN 0.270 nan 8.370 nan 0.000 0.456 116 D N 0.059 120.410 120.400 -0.083 0.000 2.178 116 D HA -0.117 4.523 4.640 0.001 0.000 0.202 116 D C 2.001 178.264 176.300 -0.062 0.000 0.974 116 D CA 0.325 54.258 54.000 -0.110 0.000 0.841 116 D CB -0.199 40.459 40.800 -0.236 0.000 0.953 116 D HN 0.132 nan 8.370 nan 0.000 0.478 117 M N 0.468 120.037 119.600 -0.051 0.000 2.117 117 M HA -0.120 4.360 4.480 0.001 0.000 0.262 117 M C 1.935 178.245 176.300 0.017 0.000 1.065 117 M CA 1.113 56.382 55.300 -0.052 0.000 1.114 117 M CB -0.377 32.201 32.600 -0.037 0.000 1.361 117 M HN 0.011 nan 8.290 nan 0.000 0.408 118 L N -0.723 120.573 121.223 0.121 0.000 2.156 118 L HA -0.157 4.183 4.340 0.001 0.000 0.208 118 L C 2.484 179.471 176.870 0.195 0.000 1.095 118 L CA 0.773 55.767 54.840 0.257 0.000 0.770 118 L CB -0.572 41.616 42.059 0.214 0.000 0.914 118 L HN 0.304 nan 8.230 nan 0.000 0.439 119 R N -0.171 120.388 120.500 0.097 0.000 2.152 119 R HA -0.202 4.139 4.340 0.001 0.000 0.232 119 R C 2.162 178.480 176.300 0.030 0.000 1.117 119 R CA 0.971 57.111 56.100 0.067 0.000 0.981 119 R CB -0.205 30.120 30.300 0.043 0.000 0.870 119 R HN 0.415 nan 8.270 nan 0.000 0.451 120 Q N -0.214 119.562 119.800 -0.040 0.000 2.291 120 Q HA -0.117 4.224 4.340 0.001 0.000 0.205 120 Q C 0.868 176.769 176.000 -0.165 0.000 0.970 120 Q CA 1.122 56.840 55.803 -0.141 0.000 0.876 120 Q CB 0.144 28.730 28.738 -0.254 0.000 0.935 120 Q HN 0.238 nan 8.270 nan 0.000 0.455 121 F N -1.089 118.850 119.950 -0.019 0.000 2.743 121 F HA 0.234 4.761 4.527 0.000 0.000 0.297 121 F C 1.583 177.370 175.800 -0.022 0.000 1.131 121 F CA 0.969 58.952 58.000 -0.028 0.000 1.426 121 F CB 0.707 39.685 39.000 -0.035 0.000 1.116 121 F HN 0.217 nan 8.300 nan 0.000 0.583 122 G N 0.457 109.346 108.800 0.149 0.000 2.144 122 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 122 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 122 G C 0.099 175.051 174.900 0.086 0.000 0.988 122 G CA -0.272 44.884 45.100 0.093 0.000 0.659 122 G HN 0.206 nan 8.290 nan 0.000 0.522 123 L N 1.192 122.481 121.223 0.110 0.000 2.375 123 L HA 0.566 4.906 4.340 0.001 0.000 0.271 123 L C 0.668 177.580 176.870 0.071 0.000 1.107 123 L CA -0.501 54.389 54.840 0.083 0.000 0.806 123 L CB 1.421 43.537 42.059 0.096 0.000 1.146 123 L HN 0.081 nan 8.230 nan 0.000 0.447 124 T N 2.248 116.832 114.554 0.050 0.000 2.743 124 T HA 0.428 4.779 4.350 0.001 0.000 0.293 124 T C -0.247 174.475 174.700 0.036 0.000 0.945 124 T CA -0.348 61.774 62.100 0.038 0.000 1.030 124 T CB 1.088 69.967 68.868 0.017 0.000 0.912 124 T HN 0.195 nan 8.240 nan 0.000 0.483 125 V N 4.596 124.538 119.914 0.048 0.000 2.448 125 V HA 0.678 4.799 4.120 0.001 0.000 0.295 125 V C 0.573 176.679 176.094 0.019 0.000 1.025 125 V CA -0.789 61.537 62.300 0.044 0.000 0.859 125 V CB 1.645 33.530 31.823 0.103 0.000 0.988 125 V HN 1.108 nan 8.190 nan 0.000 0.431 126 T N 1.390 115.913 114.554 -0.053 0.000 2.676 126 T HA 0.919 5.269 4.350 0.001 0.000 0.269 126 T C -0.719 173.891 174.700 -0.150 0.000 0.952 126 T CA -0.694 61.320 62.100 -0.143 0.000 1.040 126 T CB 2.085 70.805 68.868 -0.246 0.000 1.352 126 T HN 0.678 nan 8.240 nan 0.000 0.554 127 F N -2.364 117.441 119.950 -0.242 0.000 2.685 127 F HA 0.936 5.464 4.527 0.001 0.000 0.315 127 F C -0.229 175.451 175.800 -0.200 0.000 1.126 127 F CA -0.766 57.026 58.000 -0.347 0.000 0.950 127 F CB 1.397 40.011 39.000 -0.643 0.000 1.360 127 F HN 1.075 nan 8.300 nan 0.000 0.469 128 G N 0.052 108.903 108.800 0.084 0.000 2.430 128 G HA2 0.476 4.437 3.960 0.001 0.000 0.300 128 G HA3 0.476 4.437 3.960 0.001 0.000 0.300 128 G C -2.436 172.501 174.900 0.062 0.000 1.330 128 G CA -0.965 44.168 45.100 0.056 0.000 0.813 128 G HN 0.571 nan 8.290 nan 0.000 0.487 129 Q N 0.478 120.307 119.800 0.048 0.000 2.394 129 Q HA 0.641 4.981 4.340 0.001 0.000 0.259 129 Q C -0.703 175.316 176.000 0.032 0.000 1.021 129 Q CA -0.103 55.728 55.803 0.046 0.000 0.805 129 Q CB 1.549 30.319 28.738 0.053 0.000 1.226 129 Q HN 0.462 nan 8.270 nan 0.000 0.476 130 L N 2.543 123.785 121.223 0.031 0.000 2.409 130 L HA 0.594 4.934 4.340 0.001 0.000 0.255 130 L C -2.457 174.462 176.870 0.083 0.000 1.027 130 L CA -2.462 52.403 54.840 0.042 0.000 0.834 130 L CB 2.556 44.628 42.059 0.022 0.000 1.426 130 L HN 0.252 nan 8.230 nan 0.000 0.411 131 P HA 0.085 nan 4.420 nan 0.000 0.268 131 P C -1.317 176.114 177.300 0.218 0.000 1.205 131 P CA 0.118 63.294 63.100 0.128 0.000 0.771 131 P CB 0.313 32.064 31.700 0.085 0.000 0.858 132 F N 3.063 123.030 119.950 0.028 0.000 2.496 132 F HA 0.322 4.849 4.527 -0.000 0.000 0.341 132 F C -0.357 175.457 175.800 0.024 0.000 1.134 132 F CA -0.829 57.181 58.000 0.016 0.000 0.968 132 F CB 1.186 40.190 39.000 0.007 0.000 1.205 132 F HN 0.164 nan 8.300 nan 0.000 0.436 133 E N 8.241 128.359 120.200 -0.137 0.000 2.683 133 E HA 0.253 4.603 4.350 0.001 0.000 0.224 133 E C -2.654 173.773 176.600 -0.289 0.000 1.046 133 E CA -1.752 54.518 56.400 -0.216 0.000 0.811 133 E CB 1.124 30.786 29.700 -0.063 0.000 1.296 133 E HN 0.369 nan 8.360 nan 0.000 0.421 134 P HA 0.030 nan 4.420 nan 0.000 0.273 134 P C 0.180 177.430 177.300 -0.084 0.000 1.250 134 P CA -0.317 62.587 63.100 -0.326 0.000 0.793 134 P CB 1.174 32.623 31.700 -0.417 0.000 1.011 135 E N 0.102 120.281 120.200 -0.035 0.000 2.452 135 E HA 0.021 4.371 4.350 0.001 0.000 0.261 135 E C 1.429 178.050 176.600 0.035 0.000 0.987 135 E CA 0.189 56.589 56.400 -0.001 0.000 0.926 135 E CB 0.496 30.194 29.700 -0.004 0.000 0.934 135 E HN 0.436 nan 8.360 nan 0.000 0.452 136 A N 3.770 126.619 122.820 0.048 0.000 1.978 136 A HA -0.141 4.179 4.320 0.001 0.000 0.220 136 A C 2.001 179.635 177.584 0.083 0.000 1.170 136 A CA 1.770 53.861 52.037 0.091 0.000 0.636 136 A CB -0.546 18.486 19.000 0.053 0.000 0.810 136 A HN 0.683 nan 8.150 nan 0.000 0.448 137 G N -1.074 107.742 108.800 0.026 0.000 2.586 137 G HA2 0.123 4.084 3.960 0.001 0.000 0.215 137 G HA3 0.123 4.084 3.960 0.001 0.000 0.215 137 G C 1.316 176.180 174.900 -0.061 0.000 1.128 137 G CA 0.973 46.073 45.100 -0.001 0.000 0.774 137 G HN 0.768 nan 8.290 nan 0.000 0.543 138 A N -0.842 121.888 122.820 -0.150 0.000 2.123 138 A HA 0.469 4.789 4.320 0.001 0.000 0.214 138 A C 0.405 177.624 177.584 -0.609 0.000 1.152 138 A CA 0.255 52.050 52.037 -0.405 0.000 0.728 138 A CB -0.021 18.623 19.000 -0.594 0.000 0.814 138 A HN 0.338 nan 8.150 nan 0.000 0.464 139 Y N -2.356 117.941 120.300 -0.006 0.000 2.633 139 Y HA 0.636 5.187 4.550 0.002 0.000 0.339 139 Y C 0.787 176.683 175.900 -0.007 0.000 1.045 139 Y CA -0.953 57.144 58.100 -0.005 0.000 1.098 139 Y CB 1.071 39.526 38.460 -0.009 0.000 1.296 139 Y HN 0.115 nan 8.280 nan 0.000 0.494 140 A N 0.000 122.919 122.820 0.164 0.000 2.254 140 A HA 0.000 4.320 4.320 0.001 0.000 0.244 140 A CA 0.000 52.088 52.037 0.085 0.000 0.836 140 A CB 0.000 19.038 19.000 0.063 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486