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 3cnx_1_A DATA FIRST_RESID 5 DATA SEQUENCE TPDTDVEQVG LANTAFYEAX ERGDFETLSS LWLTPADLGV XXXXXXPADA DATA SEQUENCE GVVSCVHPGW PVLSGRGEVL RSYALIXANT EYIQFFLTDV HVSVTGDTAL DATA SEQUENCE VTCTENILSG GXXXXXXXXX GPLVGQLVVA TNVFRRTPDG WKLWSHHASP DATA SEQUENCE VLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.727 174.700 0.044 0.000 1.109 5 T CA 0.000 62.122 62.100 0.036 0.000 1.349 5 T CB 0.000 68.882 68.868 0.024 0.000 0.612 6 P HA 0.074 nan 4.420 nan 0.000 0.215 6 P C 1.582 178.885 177.300 0.005 0.000 1.157 6 P CA 2.083 65.196 63.100 0.022 0.000 0.863 6 P CB -0.091 31.618 31.700 0.014 0.000 0.787 7 D N -1.467 118.934 120.400 0.003 0.000 2.149 7 D HA -0.116 4.523 4.640 -0.000 0.000 0.201 7 D C 1.884 178.178 176.300 -0.010 0.000 0.972 7 D CA 1.820 55.815 54.000 -0.007 0.000 0.835 7 D CB -1.559 39.239 40.800 -0.004 0.000 0.966 7 D HN 0.139 nan 8.370 nan 0.000 0.476 8 T N 0.190 114.749 114.554 0.007 0.000 2.770 8 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 8 T C 1.619 176.333 174.700 0.023 0.000 1.039 8 T CA 1.168 63.279 62.100 0.017 0.000 1.142 8 T CB -0.381 68.509 68.868 0.037 0.000 0.868 8 T HN 0.311 nan 8.240 nan 0.000 0.435 9 D N 0.848 121.276 120.400 0.048 0.000 2.116 9 D HA -0.082 4.558 4.640 -0.000 0.000 0.193 9 D C 2.218 178.431 176.300 -0.145 0.000 0.998 9 D CA 0.762 54.797 54.000 0.058 0.000 0.836 9 D CB -0.544 40.319 40.800 0.106 0.000 0.951 9 D HN 0.135 nan 8.370 nan 0.000 0.449 10 V N 0.985 120.826 119.914 -0.121 0.000 2.407 10 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 10 V C 2.671 178.652 176.094 -0.188 0.000 1.055 10 V CA 2.470 64.667 62.300 -0.172 0.000 1.049 10 V CB -0.698 31.066 31.823 -0.098 0.000 0.662 10 V HN 0.373 nan 8.190 nan 0.000 0.455 11 E N -1.136 118.991 120.200 -0.123 0.000 2.072 11 E HA -0.247 4.103 4.350 -0.000 0.000 0.190 11 E C 2.005 178.524 176.600 -0.136 0.000 0.982 11 E CA 1.145 57.483 56.400 -0.104 0.000 0.803 11 E CB -0.434 29.234 29.700 -0.054 0.000 0.755 11 E HN 0.616 nan 8.360 nan 0.000 0.453 12 Q N -0.156 119.568 119.800 -0.127 0.000 2.230 12 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 12 Q C 2.405 178.207 176.000 -0.331 0.000 0.963 12 Q CA 1.148 56.892 55.803 -0.099 0.000 0.866 12 Q CB -0.011 28.795 28.738 0.113 0.000 0.931 12 Q HN 0.487 nan 8.270 nan 0.000 0.452 13 V N 0.201 119.741 119.914 -0.624 0.000 2.488 13 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 13 V C 2.238 177.941 176.094 -0.652 0.000 1.046 13 V CA 1.774 63.484 62.300 -0.982 0.000 1.053 13 V CB -0.859 30.299 31.823 -1.109 0.000 0.679 13 V HN 0.392 nan 8.190 nan 0.000 0.458 14 G N -0.401 108.164 108.800 -0.392 0.000 2.422 14 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 14 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 14 G C 1.564 176.349 174.900 -0.192 0.000 1.146 14 G CA 0.650 45.604 45.100 -0.243 0.000 0.769 14 G HN 0.455 nan 8.290 nan 0.000 0.547 15 L N 0.386 121.499 121.223 -0.185 0.000 2.156 15 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 15 L C 3.294 180.090 176.870 -0.124 0.000 1.095 15 L CA 0.747 55.519 54.840 -0.113 0.000 0.770 15 L CB -0.232 41.782 42.059 -0.075 0.000 0.914 15 L HN 0.321 nan 8.230 nan 0.000 0.439 16 A N 0.127 122.808 122.820 -0.232 0.000 1.968 16 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 16 A C 1.999 179.493 177.584 -0.151 0.000 1.169 16 A CA 1.858 53.761 52.037 -0.224 0.000 0.638 16 A CB -0.564 18.195 19.000 -0.403 0.000 0.812 16 A HN 0.438 nan 8.150 nan 0.000 0.446 17 N N -0.538 118.034 118.700 -0.213 0.000 2.142 17 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 17 N C 1.689 177.323 175.510 0.207 0.000 1.023 17 N CA 2.155 55.264 53.050 0.099 0.000 0.852 17 N CB -0.354 38.176 38.487 0.070 0.000 0.998 17 N HN 0.327 nan 8.380 nan 0.000 0.424 18 T N -0.123 114.485 114.554 0.091 0.000 2.684 18 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 18 T C 1.810 176.539 174.700 0.047 0.000 1.036 18 T CA 1.394 63.544 62.100 0.084 0.000 1.148 18 T CB -0.639 68.234 68.868 0.008 0.000 0.863 18 T HN 0.427 nan 8.240 nan 0.000 0.436 19 A N 1.390 124.219 122.820 0.016 0.000 1.908 19 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 19 A C 2.002 179.572 177.584 -0.023 0.000 1.181 19 A CA 1.633 53.665 52.037 -0.007 0.000 0.627 19 A CB -1.035 17.960 19.000 -0.007 0.000 0.818 19 A HN 0.486 nan 8.150 nan 0.000 0.445 20 F N -0.220 119.605 119.950 -0.208 0.000 2.091 20 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 20 F C 2.021 177.531 175.800 -0.483 0.000 1.103 20 F CA 1.730 59.496 58.000 -0.391 0.000 1.228 20 F CB -0.826 37.856 39.000 -0.530 0.000 0.984 20 F HN 0.316 nan 8.300 nan 0.000 0.477 21 Y N 0.622 120.594 120.300 -0.547 0.000 2.337 21 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 21 Y C 2.479 178.114 175.900 -0.442 0.000 1.123 21 Y CA 1.436 59.040 58.100 -0.826 0.000 1.201 21 Y CB -0.798 37.223 38.460 -0.731 0.000 1.011 21 Y HN 0.177 nan 8.280 nan 0.000 0.545 22 E N 0.422 120.550 120.200 -0.119 0.000 2.150 22 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 22 E C 1.282 177.836 176.600 -0.078 0.000 0.985 22 E CA 0.456 56.812 56.400 -0.073 0.000 0.814 22 E CB -0.136 29.537 29.700 -0.045 0.000 0.752 22 E HN 0.336 nan 8.360 nan 0.000 0.466 26 R N 0.812 121.306 120.500 -0.011 0.000 2.393 26 R HA 0.385 4.725 4.340 -0.000 0.000 0.244 26 R C 1.018 177.338 176.300 0.033 0.000 0.920 26 R CA 0.522 56.627 56.100 0.009 0.000 1.076 26 R CB 0.641 30.947 30.300 0.009 0.000 1.119 26 R HN 0.127 nan 8.270 nan 0.000 0.524 27 G N 1.991 110.817 108.800 0.044 0.000 2.249 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 27 G C -0.636 174.325 174.900 0.102 0.000 1.036 27 G CA 0.483 45.629 45.100 0.076 0.000 0.824 27 G HN 0.490 nan 8.290 nan 0.000 0.504 28 D N -0.553 119.897 120.400 0.084 0.000 2.468 28 D HA 0.368 5.008 4.640 -0.000 0.000 0.218 28 D C 1.076 177.443 176.300 0.111 0.000 1.155 28 D CA -1.017 53.034 54.000 0.084 0.000 0.924 28 D CB -0.269 40.551 40.800 0.034 0.000 1.029 28 D HN 0.094 nan 8.370 nan 0.000 0.515 29 F N 3.280 123.250 119.950 0.032 0.000 2.259 29 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 29 F C 1.700 177.524 175.800 0.040 0.000 1.088 29 F CA 1.161 59.187 58.000 0.043 0.000 1.358 29 F CB 0.319 39.348 39.000 0.049 0.000 1.040 29 F HN 0.336 nan 8.300 nan 0.000 0.505 30 E N -0.394 119.774 120.200 -0.053 0.000 2.051 30 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 30 E C 2.099 178.598 176.600 -0.167 0.000 0.991 30 E CA 1.873 58.191 56.400 -0.136 0.000 0.799 30 E CB -0.391 29.311 29.700 0.002 0.000 0.748 30 E HN 0.351 nan 8.360 nan 0.000 0.449 31 T N 2.083 116.581 114.554 -0.094 0.000 2.674 31 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 31 T C 1.998 176.640 174.700 -0.098 0.000 1.039 31 T CA 0.993 63.049 62.100 -0.073 0.000 1.150 31 T CB -0.426 68.419 68.868 -0.038 0.000 0.864 31 T HN 0.101 nan 8.240 nan 0.000 0.427 32 L N 1.013 122.167 121.223 -0.116 0.000 2.021 32 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 32 L C 2.500 179.321 176.870 -0.082 0.000 1.074 32 L CA 1.702 56.489 54.840 -0.089 0.000 0.760 32 L CB -0.462 41.544 42.059 -0.088 0.000 0.889 32 L HN 0.191 nan 8.230 nan 0.000 0.433 33 S N -0.727 114.763 115.700 -0.350 0.000 2.382 33 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 33 S C 2.032 176.588 174.600 -0.074 0.000 1.027 33 S CA 1.392 59.412 58.200 -0.301 0.000 0.991 33 S CB -0.478 62.389 63.200 -0.555 0.000 0.823 33 S HN 0.787 nan 8.310 nan 0.000 0.469 34 S N 1.464 117.110 115.700 -0.090 0.000 2.481 34 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 34 S C 1.580 176.172 174.600 -0.012 0.000 0.996 34 S CA 0.468 58.643 58.200 -0.041 0.000 0.942 34 S CB -0.488 62.684 63.200 -0.048 0.000 0.768 34 S HN 0.460 nan 8.310 nan 0.000 0.520 35 L N -0.963 120.252 121.223 -0.013 0.000 2.446 35 L HA 0.294 4.634 4.340 -0.000 0.000 0.219 35 L C 0.483 177.260 176.870 -0.155 0.000 1.116 35 L CA -0.199 54.596 54.840 -0.076 0.000 0.844 35 L CB -0.112 41.872 42.059 -0.125 0.000 0.970 35 L HN 0.345 nan 8.230 nan 0.000 0.457 36 W N -0.112 121.106 121.300 -0.136 0.000 2.381 36 W HA 0.359 5.019 4.660 -0.000 0.000 0.329 36 W C 0.075 176.542 176.519 -0.086 0.000 1.157 36 W CA -0.706 56.558 57.345 -0.134 0.000 1.240 36 W CB 0.764 30.142 29.460 -0.137 0.000 1.199 36 W HN -0.283 nan 8.180 nan 0.000 0.579 37 L N 2.907 124.244 121.223 0.191 0.000 2.461 37 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 37 L C 0.672 177.585 176.870 0.072 0.000 1.197 37 L CA 0.602 55.483 54.840 0.069 0.000 0.836 37 L CB 0.354 42.411 42.059 -0.004 0.000 1.105 37 L HN 0.474 nan 8.230 nan 0.000 0.477 38 T N 1.161 115.717 114.554 0.005 0.000 2.893 38 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 38 T C -2.131 172.540 174.700 -0.048 0.000 1.028 38 T CA -1.821 60.274 62.100 -0.008 0.000 0.995 38 T CB 1.775 70.639 68.868 -0.007 0.000 1.051 38 T HN 0.414 nan 8.240 nan 0.000 0.470 39 P HA -0.047 nan 4.420 nan 0.000 0.218 39 P C 1.580 178.842 177.300 -0.063 0.000 1.146 39 P CA 1.377 64.438 63.100 -0.065 0.000 0.813 39 P CB -0.156 31.519 31.700 -0.041 0.000 0.778 40 A N -0.313 122.479 122.820 -0.046 0.000 1.972 40 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 40 A C 2.043 179.592 177.584 -0.057 0.000 1.169 40 A CA 1.759 53.770 52.037 -0.044 0.000 0.635 40 A CB -1.273 17.708 19.000 -0.032 0.000 0.810 40 A HN 0.090 nan 8.150 nan 0.000 0.446 41 D N -0.561 119.800 120.400 -0.065 0.000 2.218 41 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 41 D C 1.340 177.578 176.300 -0.103 0.000 0.976 41 D CA 0.966 54.918 54.000 -0.080 0.000 0.853 41 D CB 0.044 40.795 40.800 -0.081 0.000 0.939 41 D HN 0.325 nan 8.370 nan 0.000 0.481 42 L N -1.163 119.994 121.223 -0.110 0.000 2.463 42 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 42 L C 1.727 178.539 176.870 -0.097 0.000 1.088 42 L CA 0.612 55.376 54.840 -0.127 0.000 0.849 42 L CB -0.177 41.789 42.059 -0.155 0.000 1.012 42 L HN 0.098 nan 8.230 nan 0.000 0.468 43 G N -0.802 107.952 108.800 -0.077 0.000 2.134 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 43 G C 0.346 175.215 174.900 -0.051 0.000 0.993 43 G CA 0.100 45.164 45.100 -0.060 0.000 0.669 43 G HN 0.081 nan 8.290 nan 0.000 0.519 52 A N 0.334 123.173 122.820 0.032 0.000 2.535 52 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 52 A C -0.074 177.551 177.584 0.068 0.000 1.267 52 A CA 0.527 52.592 52.037 0.047 0.000 0.940 52 A CB -0.221 18.805 19.000 0.044 0.000 1.101 52 A HN 0.093 nan 8.150 nan 0.000 0.521 53 D N -0.194 120.240 120.400 0.057 0.000 2.737 53 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 53 D C 0.555 176.904 176.300 0.082 0.000 1.155 53 D CA 1.151 55.193 54.000 0.070 0.000 0.667 53 D CB -1.568 39.286 40.800 0.091 0.000 1.060 53 D HN 0.800 nan 8.370 nan 0.000 0.427 54 A N -0.364 122.475 122.820 0.032 0.000 2.563 54 A HA 0.380 4.700 4.320 -0.000 0.000 0.256 54 A C 1.842 179.363 177.584 -0.106 0.000 1.056 54 A CA 1.397 53.409 52.037 -0.042 0.000 0.775 54 A CB -0.136 18.824 19.000 -0.065 0.000 0.973 54 A HN 1.194 nan 8.150 nan 0.000 0.516 55 G N 1.460 110.113 108.800 -0.246 0.000 2.195 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 55 G C 0.325 175.167 174.900 -0.096 0.000 0.984 55 G CA -0.015 44.879 45.100 -0.343 0.000 0.633 55 G HN 1.458 nan 8.290 nan 0.000 0.525 56 V N 2.272 122.241 119.914 0.092 0.000 2.540 56 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 56 V C 1.330 177.654 176.094 0.384 0.000 1.024 56 V CA 0.287 62.704 62.300 0.195 0.000 1.105 56 V CB 1.104 33.025 31.823 0.163 0.000 0.938 56 V HN 1.119 nan 8.190 nan 0.000 0.482 57 V N 3.345 123.434 119.914 0.292 0.000 2.966 57 V HA 1.026 5.146 4.120 -0.000 0.000 0.317 57 V C -0.042 176.169 176.094 0.195 0.000 1.070 57 V CA -0.220 62.307 62.300 0.379 0.000 1.008 57 V CB 1.949 34.003 31.823 0.386 0.000 1.070 57 V HN 0.990 nan 8.190 nan 0.000 0.457 58 S N 1.126 116.944 115.700 0.197 0.000 2.625 58 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 58 S C -0.918 173.746 174.600 0.106 0.000 1.161 58 S CA -0.463 57.777 58.200 0.068 0.000 0.820 58 S CB 1.365 64.575 63.200 0.017 0.000 1.137 58 S HN 1.945 nan 8.310 nan 0.000 0.470 59 C N 1.452 120.740 119.300 -0.019 0.000 2.931 59 C HA 0.715 5.175 4.460 -0.000 0.000 0.370 59 C C -1.708 173.126 174.990 -0.260 0.000 1.071 59 C CA -0.115 58.872 59.018 -0.051 0.000 1.266 59 C CB 0.370 28.049 27.740 -0.101 0.000 1.691 59 C HN 0.883 nan 8.230 nan 0.000 0.511 60 V N 7.408 127.106 119.914 -0.359 0.000 2.407 60 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 60 V C -0.149 175.733 176.094 -0.353 0.000 1.018 60 V CA -0.410 61.630 62.300 -0.433 0.000 0.842 60 V CB 1.150 32.471 31.823 -0.838 0.000 0.996 60 V HN 0.872 nan 8.190 nan 0.000 0.426 61 H N 4.286 123.234 119.070 -0.204 0.000 2.547 61 H HA 0.317 4.873 4.556 -0.000 0.000 0.362 61 H C -2.408 172.869 175.328 -0.084 0.000 1.181 61 H CA -2.338 53.522 56.048 -0.313 0.000 1.376 61 H CB 1.075 30.181 29.762 -1.093 0.000 1.488 61 H HN 0.335 nan 8.280 nan 0.000 0.583 62 P HA -0.002 nan 4.420 nan 0.000 0.258 62 P C 0.861 178.359 177.300 0.329 0.000 1.187 62 P CA 1.292 64.517 63.100 0.208 0.000 0.767 62 P CB 0.025 31.831 31.700 0.178 0.000 0.770 63 G N 1.189 110.160 108.800 0.284 0.000 2.179 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 63 G C -0.288 174.797 174.900 0.308 0.000 0.977 63 G CA -0.593 44.665 45.100 0.264 0.000 0.641 63 G HN 0.334 nan 8.290 nan 0.000 0.533 64 W N 1.505 122.834 121.300 0.049 0.000 2.359 64 W HA 0.637 5.297 4.660 -0.000 0.000 0.344 64 W C -0.930 175.584 176.519 -0.009 0.000 1.170 64 W CA -1.664 55.700 57.345 0.030 0.000 1.296 64 W CB 0.164 29.662 29.460 0.063 0.000 1.197 64 W HN 0.065 nan 8.180 nan 0.000 0.618 65 P HA 0.219 nan 4.420 nan 0.000 0.297 65 P C -0.899 176.469 177.300 0.113 0.000 1.303 65 P CA -0.385 62.774 63.100 0.098 0.000 0.753 65 P CB 0.347 32.069 31.700 0.036 0.000 1.281 66 V N 0.273 120.212 119.914 0.042 0.000 2.583 66 V HA 0.177 4.297 4.120 -0.000 0.000 0.287 66 V C 0.469 176.578 176.094 0.026 0.000 1.051 66 V CA -0.250 62.048 62.300 -0.003 0.000 1.010 66 V CB 0.181 31.993 31.823 -0.019 0.000 0.988 66 V HN 0.246 nan 8.190 nan 0.000 0.478 67 L N 4.160 125.382 121.223 -0.002 0.000 2.307 67 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 67 L C 0.056 176.912 176.870 -0.022 0.000 1.023 67 L CA 0.008 54.850 54.840 0.004 0.000 0.810 67 L CB 1.824 43.874 42.059 -0.016 0.000 1.231 67 L HN 0.596 nan 8.230 nan 0.000 0.423 68 S N 1.266 116.963 115.700 -0.005 0.000 2.521 68 S HA 0.859 5.329 4.470 -0.000 0.000 0.295 68 S C -0.044 174.557 174.600 0.000 0.000 1.098 68 S CA -0.348 57.855 58.200 0.004 0.000 0.999 68 S CB 1.949 65.161 63.200 0.019 0.000 1.034 68 S HN 1.035 nan 8.310 nan 0.000 0.483 69 G N 2.022 110.826 108.800 0.007 0.000 2.705 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 69 G C 0.140 175.015 174.900 -0.042 0.000 1.285 69 G CA -0.665 44.438 45.100 0.005 0.000 0.800 69 G HN 0.685 nan 8.290 nan 0.000 0.611 70 R N 0.656 121.133 120.500 -0.038 0.000 2.152 70 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 70 R C 2.902 179.164 176.300 -0.063 0.000 1.117 70 R CA 2.025 58.074 56.100 -0.084 0.000 0.981 70 R CB -0.336 29.942 30.300 -0.036 0.000 0.870 70 R HN 0.771 nan 8.270 nan 0.000 0.451 71 G N 0.491 109.278 108.800 -0.021 0.000 2.394 71 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 71 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 71 G C 1.116 176.020 174.900 0.006 0.000 1.176 71 G CA 0.325 45.428 45.100 0.005 0.000 0.786 71 G HN 0.291 nan 8.290 nan 0.000 0.533 72 E N -0.176 120.022 120.200 -0.004 0.000 2.072 72 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 72 E C 2.782 179.377 176.600 -0.009 0.000 0.985 72 E CA 0.807 57.213 56.400 0.011 0.000 0.801 72 E CB -0.069 29.641 29.700 0.015 0.000 0.750 72 E HN 0.257 nan 8.360 nan 0.000 0.452 73 V N 1.489 121.352 119.914 -0.086 0.000 2.261 73 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 73 V C 2.316 178.373 176.094 -0.062 0.000 1.047 73 V CA 1.499 63.691 62.300 -0.179 0.000 1.015 73 V CB -0.376 31.168 31.823 -0.465 0.000 0.642 73 V HN 0.292 nan 8.190 nan 0.000 0.446 74 L N -0.523 120.663 121.223 -0.061 0.000 2.141 74 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 74 L C 2.717 179.740 176.870 0.255 0.000 1.094 74 L CA 1.415 56.345 54.840 0.151 0.000 0.763 74 L CB -0.568 41.581 42.059 0.149 0.000 0.908 74 L HN 0.302 nan 8.230 nan 0.000 0.437 75 R N 0.371 120.939 120.500 0.113 0.000 2.083 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 75 R C 2.611 178.942 176.300 0.052 0.000 1.137 75 R CA 1.997 58.131 56.100 0.056 0.000 0.951 75 R CB -0.152 30.173 30.300 0.041 0.000 0.851 75 R HN 0.430 nan 8.270 nan 0.000 0.434 76 S N -0.863 114.873 115.700 0.059 0.000 2.383 76 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 76 S C 1.862 176.387 174.600 -0.125 0.000 1.026 76 S CA 0.792 58.986 58.200 -0.010 0.000 0.981 76 S CB -0.503 62.699 63.200 0.004 0.000 0.818 76 S HN 0.439 nan 8.310 nan 0.000 0.472 77 Y N 2.073 122.428 120.300 0.092 0.000 2.314 77 Y HA 0.253 4.803 4.550 -0.000 0.000 0.293 77 Y C 2.924 178.888 175.900 0.107 0.000 1.129 77 Y CA 0.433 58.611 58.100 0.130 0.000 1.201 77 Y CB -0.803 37.807 38.460 0.250 0.000 0.999 77 Y HN 0.410 nan 8.280 nan 0.000 0.541 78 A N -0.398 122.512 122.820 0.149 0.000 1.898 78 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 78 A C 2.144 179.663 177.584 -0.109 0.000 1.181 78 A CA 1.560 53.460 52.037 -0.228 0.000 0.620 78 A CB -0.977 17.649 19.000 -0.624 0.000 0.819 78 A HN 0.405 nan 8.150 nan 0.000 0.442 79 L N 0.063 121.251 121.223 -0.058 0.000 2.005 79 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 79 L C 1.174 178.029 176.870 -0.026 0.000 1.072 79 L CA 1.194 56.014 54.840 -0.035 0.000 0.744 79 L CB -0.492 41.568 42.059 0.001 0.000 0.895 79 L HN 0.293 nan 8.230 nan 0.000 0.433 83 N N 0.707 119.414 118.700 0.010 0.000 2.236 83 N HA 0.127 4.867 4.740 -0.000 0.000 0.196 83 N C -0.448 175.077 175.510 0.024 0.000 1.114 83 N CA 0.851 53.911 53.050 0.016 0.000 0.859 83 N CB 0.801 39.297 38.487 0.016 0.000 0.982 83 N HN 0.416 nan 8.380 nan 0.000 0.493 84 T N -0.077 114.494 114.554 0.029 0.000 2.792 84 T HA 0.389 4.739 4.350 -0.000 0.000 0.280 84 T C 1.187 175.920 174.700 0.055 0.000 0.990 84 T CA -0.410 61.713 62.100 0.037 0.000 0.960 84 T CB 2.096 70.980 68.868 0.026 0.000 0.939 84 T HN 0.224 nan 8.240 nan 0.000 0.439 85 E N 2.191 122.438 120.200 0.078 0.000 2.170 85 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 85 E C -0.089 176.626 176.600 0.191 0.000 0.981 85 E CA 0.558 57.022 56.400 0.107 0.000 0.830 85 E CB 0.176 29.931 29.700 0.092 0.000 0.775 85 E HN 0.703 nan 8.360 nan 0.000 0.470 86 Y N -1.494 118.814 120.300 0.014 0.000 2.399 86 Y HA 0.565 5.115 4.550 -0.000 0.000 0.327 86 Y C -1.553 174.347 175.900 -0.000 0.000 1.111 86 Y CA -1.468 56.640 58.100 0.013 0.000 1.047 86 Y CB 1.692 40.160 38.460 0.013 0.000 1.259 86 Y HN 0.152 nan 8.280 nan 0.000 0.434 87 I N 5.904 126.187 120.570 -0.478 0.000 2.607 87 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 87 I C -1.866 173.945 176.117 -0.511 0.000 1.129 87 I CA -0.365 60.699 61.300 -0.394 0.000 1.042 87 I CB 1.478 39.367 38.000 -0.186 0.000 1.242 87 I HN 0.542 nan 8.210 nan 0.000 0.421 88 Q N 6.784 126.319 119.800 -0.442 0.000 2.337 88 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 88 Q C -1.618 174.119 176.000 -0.439 0.000 1.043 88 Q CA -0.501 55.068 55.803 -0.390 0.000 0.794 88 Q CB 2.670 31.194 28.738 -0.356 0.000 1.281 88 Q HN 0.475 nan 8.270 nan 0.000 0.446 89 F N 1.826 121.526 119.950 -0.416 0.000 2.415 89 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 89 F C -0.174 175.279 175.800 -0.579 0.000 1.119 89 F CA -0.651 57.139 58.000 -0.351 0.000 1.069 89 F CB 0.799 39.597 39.000 -0.337 0.000 1.124 89 F HN 0.335 nan 8.300 nan 0.000 0.472 90 F N 4.378 124.338 119.950 0.015 0.000 2.366 90 F HA 0.451 4.978 4.527 0.000 0.000 0.366 90 F C -0.402 175.371 175.800 -0.045 0.000 1.096 90 F CA -0.650 57.339 58.000 -0.018 0.000 1.060 90 F CB 0.691 39.679 39.000 -0.021 0.000 1.282 90 F HN 0.157 nan 8.300 nan 0.000 0.450 91 L N 3.722 124.959 121.223 0.024 0.000 2.292 91 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 91 L C 0.382 177.244 176.870 -0.014 0.000 1.065 91 L CA -0.372 54.437 54.840 -0.051 0.000 0.806 91 L CB 1.486 43.447 42.059 -0.165 0.000 1.175 91 L HN 0.651 nan 8.230 nan 0.000 0.431 92 T N -2.788 111.753 114.554 -0.022 0.000 2.831 92 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 92 T C -0.315 174.329 174.700 -0.094 0.000 1.070 92 T CA -0.813 61.264 62.100 -0.038 0.000 1.010 92 T CB 1.652 70.514 68.868 -0.009 0.000 1.264 92 T HN 0.624 nan 8.240 nan 0.000 0.532 93 D N -0.206 120.117 120.400 -0.129 0.000 2.701 93 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 93 D C -0.208 175.746 176.300 -0.575 0.000 1.155 93 D CA 0.368 54.203 54.000 -0.275 0.000 0.649 93 D CB -1.652 39.073 40.800 -0.125 0.000 1.050 93 D HN 0.503 nan 8.370 nan 0.000 0.425 94 V N 0.855 120.526 119.914 -0.405 0.000 2.470 94 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 94 V C 0.608 176.456 176.094 -0.409 0.000 1.040 94 V CA 0.239 62.351 62.300 -0.314 0.000 1.008 94 V CB 0.697 32.440 31.823 -0.133 0.000 0.990 94 V HN 0.203 nan 8.190 nan 0.000 0.477 95 H N 2.242 121.318 119.070 0.008 0.000 2.589 95 H HA 0.672 5.228 4.556 -0.000 0.000 0.351 95 H C -0.803 174.518 175.328 -0.011 0.000 1.074 95 H CA -0.861 55.185 56.048 -0.004 0.000 1.203 95 H CB 2.031 31.793 29.762 -0.000 0.000 1.558 95 H HN 0.451 nan 8.280 nan 0.000 0.522 96 V N 2.213 122.178 119.914 0.084 0.000 2.459 96 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 96 V C -0.218 175.873 176.094 -0.005 0.000 1.029 96 V CA -0.580 61.720 62.300 -0.000 0.000 0.874 96 V CB 1.657 33.430 31.823 -0.084 0.000 0.985 96 V HN 0.780 nan 8.190 nan 0.000 0.438 97 S N 4.289 119.982 115.700 -0.012 0.000 2.659 97 S HA 0.670 5.140 4.470 -0.000 0.000 0.312 97 S C -1.000 173.589 174.600 -0.019 0.000 1.114 97 S CA -0.458 57.737 58.200 -0.008 0.000 1.063 97 S CB 1.303 64.510 63.200 0.011 0.000 0.996 97 S HN 0.475 nan 8.310 nan 0.000 0.478 98 V N 5.212 125.112 119.914 -0.024 0.000 2.347 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 98 V C -0.200 175.929 176.094 0.060 0.000 1.021 98 V CA -0.497 61.803 62.300 -0.000 0.000 0.847 98 V CB 1.464 33.265 31.823 -0.036 0.000 0.990 98 V HN 0.933 nan 8.190 nan 0.000 0.444 99 T N 3.842 118.457 114.554 0.103 0.000 2.930 99 T HA 0.641 4.991 4.350 -0.000 0.000 0.313 99 T C 0.767 175.549 174.700 0.137 0.000 1.019 99 T CA 0.284 62.444 62.100 0.101 0.000 1.004 99 T CB 1.194 70.110 68.868 0.080 0.000 0.987 99 T HN 1.297 nan 8.240 nan 0.000 0.456 100 G N 3.933 112.807 108.800 0.123 0.000 2.602 100 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.310 100 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.310 100 G C 0.128 175.125 174.900 0.162 0.000 1.183 100 G CA 0.480 45.649 45.100 0.114 0.000 0.979 100 G HN 0.635 nan 8.290 nan 0.000 0.545 101 D N 1.593 122.069 120.400 0.128 0.000 2.424 101 D HA 0.369 5.009 4.640 -0.000 0.000 0.220 101 D C 0.412 176.838 176.300 0.210 0.000 1.150 101 D CA 0.810 54.854 54.000 0.074 0.000 0.831 101 D CB 0.506 41.281 40.800 -0.042 0.000 0.981 101 D HN 0.358 nan 8.370 nan 0.000 0.500 102 T N 0.402 115.159 114.554 0.337 0.000 2.861 102 T HA 0.746 5.096 4.350 -0.000 0.000 0.287 102 T C -0.587 174.342 174.700 0.382 0.000 1.003 102 T CA -0.704 61.647 62.100 0.419 0.000 0.977 102 T CB 2.403 71.468 68.868 0.328 0.000 0.996 102 T HN -0.011 nan 8.240 nan 0.000 0.448 103 A N 2.421 125.455 122.820 0.357 0.000 2.414 103 A HA 0.842 5.162 4.320 -0.000 0.000 0.306 103 A C -1.574 176.104 177.584 0.156 0.000 1.054 103 A CA -0.644 51.449 52.037 0.094 0.000 0.724 103 A CB 1.227 20.008 19.000 -0.365 0.000 1.267 103 A HN 0.648 nan 8.150 nan 0.000 0.418 104 L N 2.640 123.912 121.223 0.083 0.000 2.319 104 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 104 L C -0.903 176.016 176.870 0.081 0.000 1.005 104 L CA -0.249 54.642 54.840 0.085 0.000 0.828 104 L CB 1.711 43.799 42.059 0.048 0.000 1.227 104 L HN 0.448 nan 8.230 nan 0.000 0.415 105 V N 3.012 123.006 119.914 0.133 0.000 2.448 105 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 105 V C 0.084 176.252 176.094 0.123 0.000 1.025 105 V CA -0.534 61.843 62.300 0.129 0.000 0.859 105 V CB 1.905 33.848 31.823 0.199 0.000 0.988 105 V HN 0.833 nan 8.190 nan 0.000 0.431 106 T N 1.191 115.809 114.554 0.107 0.000 2.855 106 T HA 0.801 5.151 4.350 -0.000 0.000 0.281 106 T C -0.415 174.322 174.700 0.062 0.000 1.007 106 T CA -0.661 61.499 62.100 0.100 0.000 1.009 106 T CB 1.468 70.403 68.868 0.113 0.000 0.983 106 T HN 1.129 nan 8.240 nan 0.000 0.455 107 C N 0.054 119.393 119.300 0.065 0.000 3.311 107 C HA 0.781 5.241 4.460 -0.000 0.000 0.325 107 C C -0.113 174.898 174.990 0.036 0.000 1.352 107 C CA -0.923 58.099 59.018 0.008 0.000 1.308 107 C CB 0.879 28.623 27.740 0.006 0.000 1.619 107 C HN 0.963 nan 8.230 nan 0.000 0.469 108 T N 2.010 116.567 114.554 0.006 0.000 2.749 108 T HA 0.358 4.708 4.350 -0.000 0.000 0.295 108 T C -0.269 174.452 174.700 0.035 0.000 0.936 108 T CA 0.105 62.225 62.100 0.033 0.000 1.060 108 T CB 0.266 69.148 68.868 0.023 0.000 0.904 108 T HN 0.730 nan 8.240 nan 0.000 0.500 109 E N 3.676 123.926 120.200 0.083 0.000 2.001 109 E HA 0.128 4.478 4.350 -0.000 0.000 0.279 109 E C -0.213 176.450 176.600 0.106 0.000 1.045 109 E CA -0.572 55.899 56.400 0.118 0.000 0.833 109 E CB 0.379 30.241 29.700 0.270 0.000 1.077 109 E HN 0.465 nan 8.360 nan 0.000 0.397 110 N N 4.808 123.569 118.700 0.102 0.000 2.521 110 N HA 0.203 4.943 4.740 -0.000 0.000 0.236 110 N C -0.414 175.170 175.510 0.122 0.000 1.067 110 N CA 0.040 53.149 53.050 0.099 0.000 0.939 110 N CB 0.860 39.409 38.487 0.103 0.000 1.201 110 N HN 0.370 nan 8.380 nan 0.000 0.511 111 I N 2.285 122.855 120.570 -0.001 0.000 2.359 111 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 111 I C 0.001 176.080 176.117 -0.064 0.000 0.987 111 I CA -0.636 60.559 61.300 -0.174 0.000 1.225 111 I CB 1.364 39.168 38.000 -0.327 0.000 1.366 111 I HN 0.137 nan 8.210 nan 0.000 0.466 112 L N 6.173 127.377 121.223 -0.032 0.000 2.349 112 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 112 L C -0.221 176.644 176.870 -0.009 0.000 0.996 112 L CA -0.187 54.678 54.840 0.041 0.000 0.825 112 L CB 1.824 43.992 42.059 0.181 0.000 1.243 112 L HN 0.757 nan 8.230 nan 0.000 0.412 113 S N 1.319 117.025 115.700 0.009 0.000 2.627 113 S HA 0.921 5.391 4.470 -0.000 0.000 0.283 113 S C -0.512 174.142 174.600 0.090 0.000 1.127 113 S CA -0.736 57.481 58.200 0.029 0.000 0.863 113 S CB 2.290 65.463 63.200 -0.045 0.000 1.121 113 S HN 0.672 nan 8.310 nan 0.000 0.479 114 G N -0.110 108.767 108.800 0.129 0.000 2.737 114 G HA2 0.640 4.599 3.960 -0.000 0.000 0.290 114 G HA3 0.640 4.599 3.960 -0.000 0.000 0.290 114 G C -0.090 174.864 174.900 0.090 0.000 1.482 114 G CA -0.390 44.778 45.100 0.114 0.000 1.017 114 G HN 0.980 nan 8.290 nan 0.000 0.529 126 P HA 0.106 nan 4.420 nan 0.000 0.263 126 P C 0.092 177.404 177.300 0.021 0.000 1.168 126 P CA 0.054 63.159 63.100 0.008 0.000 0.759 126 P CB 0.650 32.354 31.700 0.008 0.000 0.782 127 L N 3.139 124.375 121.223 0.022 0.000 2.278 127 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 127 L C 0.457 177.346 176.870 0.030 0.000 1.072 127 L CA -0.743 54.123 54.840 0.044 0.000 0.819 127 L CB 0.865 42.956 42.059 0.054 0.000 1.176 127 L HN 0.213 nan 8.230 nan 0.000 0.435 128 V N 0.801 120.734 119.914 0.031 0.000 2.555 128 V HA 0.866 4.986 4.120 -0.000 0.000 0.302 128 V C 0.221 176.323 176.094 0.013 0.000 1.038 128 V CA -0.456 61.855 62.300 0.018 0.000 0.887 128 V CB 1.469 33.303 31.823 0.018 0.000 0.991 128 V HN 0.701 nan 8.190 nan 0.000 0.434 129 G N 3.829 112.633 108.800 0.006 0.000 2.367 129 G HA2 0.635 4.595 3.960 -0.000 0.000 0.314 129 G HA3 0.635 4.595 3.960 -0.000 0.000 0.314 129 G C -0.850 174.052 174.900 0.003 0.000 1.130 129 G CA -0.657 44.443 45.100 -0.000 0.000 0.864 129 G HN 0.862 nan 8.290 nan 0.000 0.486 130 Q N 0.194 119.995 119.800 0.000 0.000 2.356 130 Q HA 0.440 4.780 4.340 -0.000 0.000 0.270 130 Q C -1.336 174.680 176.000 0.026 0.000 1.058 130 Q CA -0.918 54.896 55.803 0.017 0.000 0.802 130 Q CB 3.051 31.803 28.738 0.023 0.000 1.303 130 Q HN 0.415 nan 8.270 nan 0.000 0.444 131 L N 2.891 124.135 121.223 0.036 0.000 2.262 131 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 131 L C -1.426 175.482 176.870 0.064 0.000 1.035 131 L CA -0.331 54.535 54.840 0.044 0.000 0.820 131 L CB 1.215 43.294 42.059 0.033 0.000 1.204 131 L HN 0.465 nan 8.230 nan 0.000 0.424 132 V N 5.065 125.029 119.914 0.083 0.000 2.876 132 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 132 V C -0.700 175.461 176.094 0.111 0.000 1.085 132 V CA -0.608 61.759 62.300 0.112 0.000 0.945 132 V CB 2.583 34.499 31.823 0.154 0.000 1.017 132 V HN 0.569 nan 8.190 nan 0.000 0.428 133 V N 1.010 120.988 119.914 0.107 0.000 2.715 133 V HA 1.067 5.187 4.120 -0.000 0.000 0.310 133 V C -0.227 175.934 176.094 0.111 0.000 1.054 133 V CA -0.621 61.737 62.300 0.096 0.000 0.928 133 V CB 1.531 33.392 31.823 0.062 0.000 1.007 133 V HN 1.299 nan 8.190 nan 0.000 0.437 134 A N 2.399 125.293 122.820 0.123 0.000 2.475 134 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 134 A C -0.247 177.394 177.584 0.096 0.000 1.059 134 A CA -0.617 51.495 52.037 0.125 0.000 0.710 134 A CB 2.057 21.230 19.000 0.289 0.000 1.288 134 A HN 0.972 nan 8.150 nan 0.000 0.408 135 T N 2.921 117.500 114.554 0.042 0.000 2.791 135 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 135 T C -0.701 174.008 174.700 0.016 0.000 0.999 135 T CA -0.541 61.575 62.100 0.027 0.000 0.952 135 T CB 0.427 69.274 68.868 -0.035 0.000 0.938 135 T HN 0.575 nan 8.240 nan 0.000 0.444 136 N N 2.234 120.955 118.700 0.036 0.000 2.372 136 N HA 0.516 5.256 4.740 -0.000 0.000 0.291 136 N C -0.877 174.525 175.510 -0.180 0.000 1.024 136 N CA -0.493 52.487 53.050 -0.117 0.000 0.873 136 N CB 2.106 40.544 38.487 -0.083 0.000 1.206 136 N HN 0.279 nan 8.380 nan 0.000 0.486 137 V N 2.942 122.658 119.914 -0.330 0.000 2.417 137 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 137 V C -0.501 175.411 176.094 -0.303 0.000 1.024 137 V CA -0.611 61.584 62.300 -0.174 0.000 0.861 137 V CB 0.197 31.937 31.823 -0.137 0.000 0.985 137 V HN 0.420 nan 8.190 nan 0.000 0.436 138 F N 3.370 123.388 119.950 0.112 0.000 2.507 138 F HA 0.823 5.350 4.527 -0.000 0.000 0.327 138 F C 0.232 176.270 175.800 0.397 0.000 1.068 138 F CA -0.762 57.358 58.000 0.199 0.000 0.965 138 F CB 1.960 41.056 39.000 0.160 0.000 1.192 138 F HN 0.347 nan 8.300 nan 0.000 0.476 139 R N 1.406 122.215 120.500 0.516 0.000 2.670 139 R HA 0.455 4.795 4.340 -0.000 0.000 0.289 139 R C -1.000 175.315 176.300 0.026 0.000 0.965 139 R CA -0.824 55.429 56.100 0.256 0.000 0.899 139 R CB 1.470 31.761 30.300 -0.016 0.000 1.173 139 R HN 0.707 nan 8.270 nan 0.000 0.456 140 R N 1.998 122.282 120.500 -0.361 0.000 2.340 140 R HA 0.333 4.673 4.340 -0.000 0.000 0.300 140 R C -0.897 175.128 176.300 -0.460 0.000 1.069 140 R CA 0.134 55.714 56.100 -0.866 0.000 0.984 140 R CB 0.651 30.313 30.300 -1.064 0.000 1.003 140 R HN 0.877 nan 8.270 nan 0.000 0.459 141 T N 1.022 115.323 114.554 -0.421 0.000 2.883 141 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 141 T C -2.206 172.356 174.700 -0.230 0.000 1.117 141 T CA -1.716 60.230 62.100 -0.257 0.000 1.006 141 T CB 2.015 70.780 68.868 -0.172 0.000 1.191 141 T HN 0.348 nan 8.240 nan 0.000 0.508 142 P HA 0.135 nan 4.420 nan 0.000 0.220 142 P C 1.022 178.254 177.300 -0.113 0.000 1.148 142 P CA 1.607 64.629 63.100 -0.131 0.000 0.803 142 P CB -0.305 31.337 31.700 -0.097 0.000 0.782 143 D N -0.860 119.477 120.400 -0.105 0.000 2.325 143 D HA 0.432 5.072 4.640 -0.000 0.000 0.225 143 D C 0.950 177.205 176.300 -0.075 0.000 1.096 143 D CA 0.402 54.357 54.000 -0.075 0.000 0.844 143 D CB -0.353 40.412 40.800 -0.058 0.000 0.925 143 D HN 0.338 nan 8.370 nan 0.000 0.513 144 G N -0.856 107.870 108.800 -0.123 0.000 2.525 144 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.685 144 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.685 144 G C -0.661 174.158 174.900 -0.134 0.000 1.290 144 G CA -0.727 44.304 45.100 -0.116 0.000 0.915 144 G HN 0.448 nan 8.290 nan 0.000 0.548 145 W N 1.466 122.734 121.300 -0.053 0.000 2.308 145 W HA 0.545 5.205 4.660 0.000 0.000 0.324 145 W C 0.846 177.399 176.519 0.057 0.000 1.387 145 W CA 0.036 57.371 57.345 -0.017 0.000 1.250 145 W CB 0.793 30.173 29.460 -0.134 0.000 1.257 145 W HN 0.298 nan 8.180 nan 0.000 0.554 146 K N 4.173 124.754 120.400 0.302 0.000 2.318 146 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 146 K C -0.649 175.999 176.600 0.080 0.000 0.942 146 K CA -1.257 55.119 56.287 0.149 0.000 0.808 146 K CB 2.062 34.574 32.500 0.020 0.000 1.189 146 K HN 0.376 nan 8.250 nan 0.000 0.428 147 L N 2.074 123.108 121.223 -0.315 0.000 2.410 147 L HA 0.018 4.357 4.340 -0.000 0.000 0.273 147 L C 0.726 177.425 176.870 -0.284 0.000 1.144 147 L CA -0.027 54.318 54.840 -0.825 0.000 0.863 147 L CB 0.338 41.305 42.059 -1.821 0.000 1.140 147 L HN 0.701 nan 8.230 nan 0.000 0.463 148 W N 2.974 124.040 121.300 -0.390 0.000 2.777 148 W HA 0.184 4.844 4.660 -0.000 0.000 0.260 148 W C 0.435 176.965 176.519 0.019 0.000 1.194 148 W CA -0.008 57.288 57.345 -0.082 0.000 1.447 148 W CB 0.475 29.901 29.460 -0.056 0.000 1.009 148 W HN 0.436 nan 8.180 nan 0.000 0.613 149 S N 0.262 115.948 115.700 -0.023 0.000 2.543 149 S HA 0.324 4.794 4.470 -0.000 0.000 0.271 149 S C -1.839 172.697 174.600 -0.106 0.000 1.148 149 S CA -0.515 57.678 58.200 -0.012 0.000 0.914 149 S CB 0.748 63.835 63.200 -0.190 0.000 1.096 149 S HN 0.211 nan 8.310 nan 0.000 0.471 150 H N 3.255 122.330 119.070 0.008 0.000 2.658 150 H HA 0.385 4.941 4.556 -0.000 0.000 0.337 150 H C -1.618 173.773 175.328 0.105 0.000 1.009 150 H CA -0.280 55.778 56.048 0.017 0.000 1.231 150 H CB 1.114 30.953 29.762 0.129 0.000 1.508 150 H HN 0.871 nan 8.280 nan 0.000 0.517 151 H N 3.701 122.523 119.070 -0.413 0.000 2.727 151 H HA 0.591 5.147 4.556 -0.000 0.000 0.330 151 H C -1.526 173.585 175.328 -0.362 0.000 0.986 151 H CA -0.579 55.272 56.048 -0.329 0.000 1.251 151 H CB 0.983 30.653 29.762 -0.153 0.000 1.493 151 H HN 0.738 nan 8.280 nan 0.000 0.515 152 A N 3.568 126.340 122.820 -0.079 0.000 2.355 152 A HA 0.665 4.985 4.320 -0.000 0.000 0.317 152 A C -0.953 176.737 177.584 0.176 0.000 1.094 152 A CA -0.412 51.652 52.037 0.046 0.000 0.764 152 A CB 1.249 20.321 19.000 0.121 0.000 1.230 152 A HN 0.697 nan 8.150 nan 0.000 0.448 153 S N 1.618 117.416 115.700 0.163 0.000 2.541 153 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 153 S C -3.333 171.339 174.600 0.120 0.000 1.133 153 S CA -1.436 56.855 58.200 0.152 0.000 0.876 153 S CB 1.956 65.237 63.200 0.136 0.000 1.105 153 S HN 0.514 nan 8.310 nan 0.000 0.470 154 P HA 0.250 nan 4.420 nan 0.000 0.275 154 P C -0.710 176.631 177.300 0.069 0.000 1.227 154 P CA -0.381 62.772 63.100 0.089 0.000 0.781 154 P CB 0.645 32.397 31.700 0.087 0.000 0.906 155 V N 4.889 124.838 119.914 0.058 0.000 2.353 155 V HA 0.184 4.304 4.120 -0.000 0.000 0.264 155 V C 0.624 176.742 176.094 0.039 0.000 1.049 155 V CA -0.240 62.087 62.300 0.044 0.000 0.896 155 V CB 0.017 31.864 31.823 0.040 0.000 1.025 155 V HN 0.362 nan 8.190 nan 0.000 0.475 156 L N 4.654 125.898 121.223 0.036 0.000 2.295 156 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 156 L C 0.618 177.503 176.870 0.024 0.000 1.035 156 L CA -0.219 54.640 54.840 0.031 0.000 0.806 156 L CB 1.575 43.654 42.059 0.034 0.000 1.214 156 L HN 0.687 nan 8.230 nan 0.000 0.426 157 A N 0.000 122.833 122.820 0.021 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.047 52.037 0.016 0.000 0.836 157 A CB 0.000 19.008 19.000 0.014 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486