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 1e9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSAVCVLSG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPSDEERHVG DLGNVTADSN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N -2.053 112.521 114.554 0.033 0.000 2.985 2 T HA 0.504 4.854 4.350 -0.000 0.000 0.254 2 T C 0.509 175.250 174.700 0.068 0.000 1.021 2 T CA 0.839 62.966 62.100 0.045 0.000 0.957 2 T CB 0.003 68.894 68.868 0.038 0.000 1.047 2 T HN 0.972 nan 8.240 nan 0.000 0.511 3 S N 0.322 116.066 115.700 0.073 0.000 2.549 3 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 3 S C -0.893 173.778 174.600 0.118 0.000 1.109 3 S CA -0.635 57.633 58.200 0.113 0.000 0.905 3 S CB 1.961 65.224 63.200 0.104 0.000 1.081 3 S HN 0.784 nan 8.310 nan 0.000 0.477 4 A N 1.135 124.075 122.820 0.199 0.000 2.593 4 A HA 0.961 5.281 4.320 -0.000 0.000 0.290 4 A C -1.437 176.351 177.584 0.340 0.000 1.126 4 A CA -0.841 51.298 52.037 0.171 0.000 0.695 4 A CB 1.532 20.528 19.000 -0.008 0.000 1.290 4 A HN 0.965 nan 8.150 nan 0.000 0.414 5 V N -0.955 119.101 119.914 0.238 0.000 3.147 5 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 5 V C -1.432 174.760 176.094 0.163 0.000 1.209 5 V CA -0.239 62.177 62.300 0.194 0.000 1.023 5 V CB 1.835 33.704 31.823 0.077 0.000 1.059 5 V HN 1.827 nan 8.190 nan 0.000 0.435 6 C N 4.639 124.010 119.300 0.119 0.000 2.686 6 C HA 0.802 5.262 4.460 -0.000 0.000 0.318 6 C C -1.046 173.954 174.990 0.016 0.000 1.160 6 C CA -0.282 58.797 59.018 0.102 0.000 1.396 6 C CB 0.983 28.866 27.740 0.238 0.000 1.924 6 C HN 0.848 nan 8.230 nan 0.000 0.471 7 V N 7.046 126.963 119.914 0.005 0.000 2.370 7 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 7 V C -0.036 176.058 176.094 0.000 0.000 1.023 7 V CA -0.294 62.000 62.300 -0.011 0.000 0.857 7 V CB 1.428 33.244 31.823 -0.012 0.000 0.985 7 V HN 0.753 nan 8.190 nan 0.000 0.443 8 L N 4.623 125.847 121.223 0.001 0.000 2.276 8 L HA 0.600 4.940 4.340 -0.000 0.000 0.286 8 L C 0.277 177.140 176.870 -0.012 0.000 1.061 8 L CA 0.333 55.174 54.840 0.002 0.000 0.807 8 L CB 1.244 43.313 42.059 0.017 0.000 1.177 8 L HN 0.636 nan 8.230 nan 0.000 0.429 9 S N 0.977 116.666 115.700 -0.018 0.000 2.588 9 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 9 S C -0.095 174.488 174.600 -0.027 0.000 1.130 9 S CA -0.493 57.694 58.200 -0.021 0.000 0.855 9 S CB 2.349 65.539 63.200 -0.016 0.000 1.116 9 S HN 0.835 nan 8.310 nan 0.000 0.472 10 G N 0.029 108.814 108.800 -0.025 0.000 2.706 10 G HA2 0.452 4.412 3.960 -0.000 0.000 0.307 10 G HA3 0.452 4.412 3.960 -0.000 0.000 0.307 10 G C -1.118 173.770 174.900 -0.020 0.000 1.307 10 G CA -0.547 44.536 45.100 -0.027 0.000 0.790 10 G HN 0.527 nan 8.290 nan 0.000 0.503 11 D N -0.212 120.177 120.400 -0.017 0.000 2.347 11 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 11 D C 1.443 177.737 176.300 -0.010 0.000 0.985 11 D CA 0.961 54.954 54.000 -0.011 0.000 0.879 11 D CB 0.697 41.493 40.800 -0.008 0.000 0.919 11 D HN 0.434 nan 8.370 nan 0.000 0.526 12 G N 1.143 109.935 108.800 -0.013 0.000 2.857 12 G HA2 0.312 4.272 3.960 -0.000 0.000 0.217 12 G HA3 0.312 4.272 3.960 -0.000 0.000 0.217 12 G C -1.667 173.224 174.900 -0.016 0.000 1.357 12 G CA -0.533 44.561 45.100 -0.011 0.000 1.033 12 G HN -0.102 nan 8.290 nan 0.000 0.571 13 P HA 0.154 nan 4.420 nan 0.000 0.255 13 P C 0.129 177.411 177.300 -0.031 0.000 1.248 13 P CA -0.040 63.047 63.100 -0.021 0.000 0.807 13 P CB 0.346 32.035 31.700 -0.018 0.000 1.150 14 V N 3.420 123.310 119.914 -0.039 0.000 2.521 14 V HA 0.100 4.220 4.120 -0.000 0.000 0.286 14 V C 0.674 176.741 176.094 -0.044 0.000 1.034 14 V CA 0.385 62.652 62.300 -0.055 0.000 1.045 14 V CB 0.280 32.060 31.823 -0.073 0.000 0.974 14 V HN 0.301 nan 8.190 nan 0.000 0.480 15 Q N 4.030 123.803 119.800 -0.044 0.000 2.511 15 Q HA 0.862 5.202 4.340 -0.000 0.000 0.289 15 Q C -0.480 175.498 176.000 -0.036 0.000 1.021 15 Q CA -0.858 54.925 55.803 -0.033 0.000 0.785 15 Q CB 2.954 31.677 28.738 -0.025 0.000 1.472 15 Q HN 0.789 nan 8.270 nan 0.000 0.411 16 G N -0.024 108.760 108.800 -0.027 0.000 2.466 16 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 16 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 16 G C -1.650 173.231 174.900 -0.033 0.000 1.460 16 G CA -0.476 44.605 45.100 -0.032 0.000 0.791 16 G HN 0.490 nan 8.290 nan 0.000 0.505 17 T N 1.207 115.731 114.554 -0.051 0.000 2.881 17 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 17 T C -0.549 174.049 174.700 -0.170 0.000 0.990 17 T CA -0.385 61.649 62.100 -0.109 0.000 0.976 17 T CB 1.076 69.886 68.868 -0.097 0.000 0.970 17 T HN 0.415 nan 8.240 nan 0.000 0.438 18 I N 3.645 124.082 120.570 -0.222 0.000 2.474 18 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 18 I C 0.046 175.888 176.117 -0.458 0.000 1.005 18 I CA -0.797 60.346 61.300 -0.262 0.000 1.113 18 I CB 1.641 39.561 38.000 -0.134 0.000 1.289 18 I HN 0.618 nan 8.210 nan 0.000 0.436 19 H N 5.438 124.353 119.070 -0.257 0.000 2.569 19 H HA 0.572 5.128 4.556 -0.000 0.000 0.357 19 H C -1.291 173.823 175.328 -0.357 0.000 1.153 19 H CA -0.348 55.612 56.048 -0.147 0.000 1.193 19 H CB 2.304 32.036 29.762 -0.051 0.000 1.602 19 H HN 0.276 nan 8.280 nan 0.000 0.523 20 F N 0.549 120.594 119.950 0.159 0.000 2.540 20 F HA 0.294 4.821 4.527 -0.000 0.000 0.317 20 F C 0.221 176.075 175.800 0.089 0.000 1.104 20 F CA -0.695 57.368 58.000 0.105 0.000 0.913 20 F CB 2.330 41.373 39.000 0.071 0.000 1.170 20 F HN 0.453 nan 8.300 nan 0.000 0.450 21 E N 1.727 122.065 120.200 0.230 0.000 2.278 21 E HA 0.715 5.065 4.350 -0.000 0.000 0.272 21 E C -1.432 175.242 176.600 0.124 0.000 0.890 21 E CA -0.922 55.566 56.400 0.148 0.000 0.770 21 E CB 1.761 31.517 29.700 0.093 0.000 1.212 21 E HN 0.781 nan 8.360 nan 0.000 0.415 22 A N 4.840 127.721 122.820 0.102 0.000 2.454 22 A HA 0.334 4.654 4.320 -0.000 0.000 0.260 22 A C -0.467 177.155 177.584 0.062 0.000 1.106 22 A CA 0.047 52.133 52.037 0.081 0.000 0.780 22 A CB 0.291 19.331 19.000 0.065 0.000 1.044 22 A HN 0.525 nan 8.150 nan 0.000 0.498 23 K N 2.602 123.037 120.400 0.058 0.000 2.613 23 K HA 0.506 4.826 4.320 -0.000 0.000 0.248 23 K C 0.644 177.268 176.600 0.040 0.000 0.959 23 K CA 0.149 56.462 56.287 0.044 0.000 0.855 23 K CB 1.755 34.280 32.500 0.042 0.000 1.143 23 K HN 1.424 nan 8.250 nan 0.000 0.437 24 G N 3.375 112.194 108.800 0.033 0.000 2.583 24 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.292 24 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.292 24 G C 0.095 175.015 174.900 0.035 0.000 1.203 24 G CA 0.690 45.807 45.100 0.030 0.000 0.987 24 G HN 0.795 nan 8.290 nan 0.000 0.554 25 D N 1.217 121.639 120.400 0.036 0.000 2.491 25 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 25 D C 1.076 177.409 176.300 0.055 0.000 1.183 25 D CA 1.071 55.096 54.000 0.042 0.000 0.827 25 D CB -0.448 40.374 40.800 0.037 0.000 0.989 25 D HN 0.975 nan 8.370 nan 0.000 0.494 26 T N -3.280 111.308 114.554 0.057 0.000 2.926 26 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 26 T C -0.461 174.290 174.700 0.085 0.000 1.054 26 T CA -0.839 61.303 62.100 0.069 0.000 1.015 26 T CB 1.956 70.861 68.868 0.061 0.000 1.167 26 T HN -0.143 nan 8.240 nan 0.000 0.526 27 V N 1.508 121.486 119.914 0.106 0.000 2.448 27 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 27 V C -0.338 175.835 176.094 0.133 0.000 1.025 27 V CA -0.819 61.565 62.300 0.139 0.000 0.859 27 V CB 1.759 33.695 31.823 0.189 0.000 0.988 27 V HN 0.885 nan 8.190 nan 0.000 0.431 28 V N 5.719 125.703 119.914 0.117 0.000 2.407 28 V HA 0.425 4.545 4.120 -0.000 0.000 0.278 28 V C -0.112 176.018 176.094 0.061 0.000 1.037 28 V CA -0.457 61.890 62.300 0.079 0.000 0.900 28 V CB 1.707 33.563 31.823 0.054 0.000 0.983 28 V HN 0.611 nan 8.190 nan 0.000 0.459 29 V N 5.050 124.975 119.914 0.019 0.000 2.384 29 V HA 0.671 4.791 4.120 -0.000 0.000 0.287 29 V C 0.291 176.330 176.094 -0.092 0.000 1.020 29 V CA -0.261 61.972 62.300 -0.111 0.000 0.850 29 V CB 1.640 33.433 31.823 -0.049 0.000 0.987 29 V HN 1.055 nan 8.190 nan 0.000 0.436 30 T N 1.158 115.641 114.554 -0.117 0.000 2.887 30 T HA 1.007 5.357 4.350 -0.000 0.000 0.292 30 T C -0.013 174.668 174.700 -0.033 0.000 1.087 30 T CA -0.186 61.883 62.100 -0.051 0.000 1.009 30 T CB 2.287 71.148 68.868 -0.012 0.000 1.203 30 T HN 1.590 nan 8.240 nan 0.000 0.518 31 G N 0.193 108.988 108.800 -0.009 0.000 2.340 31 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 31 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 31 G C -0.860 174.014 174.900 -0.044 0.000 1.312 31 G CA -0.101 45.007 45.100 0.014 0.000 0.942 31 G HN 2.039 nan 8.290 nan 0.000 0.495 32 S N -1.378 114.292 115.700 -0.050 0.000 2.550 32 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 32 S C -1.109 173.445 174.600 -0.078 0.000 1.145 32 S CA -0.761 57.397 58.200 -0.071 0.000 0.852 32 S CB 1.944 65.118 63.200 -0.043 0.000 1.119 32 S HN 1.187 nan 8.310 nan 0.000 0.465 33 I N 2.107 122.618 120.570 -0.099 0.000 2.545 33 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 33 I C 0.053 176.117 176.117 -0.088 0.000 1.040 33 I CA -0.535 60.707 61.300 -0.096 0.000 1.068 33 I CB 2.635 40.556 38.000 -0.133 0.000 1.251 33 I HN 0.973 nan 8.210 nan 0.000 0.424 34 T N 0.323 114.834 114.554 -0.072 0.000 2.926 34 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 34 T C 0.750 175.409 174.700 -0.069 0.000 1.054 34 T CA -0.152 61.910 62.100 -0.062 0.000 1.015 34 T CB 1.728 70.571 68.868 -0.042 0.000 1.167 34 T HN 1.138 nan 8.240 nan 0.000 0.526 35 G N 0.184 108.950 108.800 -0.057 0.000 2.143 35 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 35 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 35 G C -0.086 174.771 174.900 -0.072 0.000 0.991 35 G CA 0.319 45.388 45.100 -0.052 0.000 0.689 35 G HN 0.860 nan 8.290 nan 0.000 0.522 36 L N 1.111 122.270 121.223 -0.108 0.000 2.421 36 L HA 0.581 4.921 4.340 -0.000 0.000 0.263 36 L C 1.507 178.357 176.870 -0.034 0.000 1.122 36 L CA -0.288 54.447 54.840 -0.174 0.000 0.804 36 L CB 1.043 42.895 42.059 -0.345 0.000 1.150 36 L HN 0.342 nan 8.230 nan 0.000 0.457 37 T N -1.829 112.765 114.554 0.066 0.000 2.913 37 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 37 T C -0.029 174.795 174.700 0.207 0.000 1.029 37 T CA -0.817 61.369 62.100 0.143 0.000 1.104 37 T CB 1.119 70.088 68.868 0.168 0.000 0.964 37 T HN 0.645 nan 8.240 nan 0.000 0.532 38 E N 0.882 121.147 120.200 0.109 0.000 2.442 38 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 38 E C 0.729 177.375 176.600 0.077 0.000 1.004 38 E CA 0.666 57.117 56.400 0.084 0.000 0.928 38 E CB -0.490 29.234 29.700 0.040 0.000 0.937 38 E HN 1.178 nan 8.360 nan 0.000 0.446 39 G N 3.455 112.289 108.800 0.057 0.000 2.362 39 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.517 39 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.517 39 G C -1.340 173.532 174.900 -0.046 0.000 1.256 39 G CA -0.414 44.675 45.100 -0.019 0.000 1.027 39 G HN 0.623 nan 8.290 nan 0.000 0.491 40 D N 0.604 120.925 120.400 -0.133 0.000 2.302 40 D HA 0.636 5.276 4.640 -0.000 0.000 0.248 40 D C -0.006 176.097 176.300 -0.328 0.000 1.094 40 D CA 0.536 54.468 54.000 -0.113 0.000 0.897 40 D CB 0.838 41.603 40.800 -0.058 0.000 1.200 40 D HN 0.488 nan 8.370 nan 0.000 0.429 41 H N -0.712 118.375 119.070 0.029 0.000 2.782 41 H HA 0.497 5.053 4.556 0.000 0.000 0.347 41 H C 0.496 175.879 175.328 0.091 0.000 1.038 41 H CA -0.807 55.280 56.048 0.065 0.000 1.255 41 H CB 1.662 31.452 29.762 0.046 0.000 1.623 41 H HN 0.407 nan 8.280 nan 0.000 0.525 42 G N 1.516 110.446 108.800 0.217 0.000 2.484 42 G HA2 0.228 4.188 3.960 -0.000 0.000 0.235 42 G HA3 0.228 4.188 3.960 -0.000 0.000 0.235 42 G C -1.009 173.940 174.900 0.082 0.000 1.282 42 G CA 0.164 45.326 45.100 0.103 0.000 0.857 42 G HN 0.447 nan 8.290 nan 0.000 0.571 43 F N 2.284 121.955 119.950 -0.464 0.000 2.941 43 F HA 0.466 4.993 4.527 -0.000 0.000 0.359 43 F C -0.568 175.025 175.800 -0.344 0.000 1.231 43 F CA -0.953 56.879 58.000 -0.280 0.000 1.089 43 F CB 0.970 39.921 39.000 -0.081 0.000 1.407 43 F HN 0.630 nan 8.300 nan 0.000 0.538 44 H N 2.704 121.723 119.070 -0.084 0.000 2.928 44 H HA 0.686 5.242 4.556 -0.000 0.000 0.371 44 H C -1.184 174.087 175.328 -0.095 0.000 1.186 44 H CA -1.441 54.515 56.048 -0.153 0.000 1.134 44 H CB 2.129 31.698 29.762 -0.321 0.000 1.824 44 H HN 0.209 nan 8.280 nan 0.000 0.554 45 V N 2.700 122.642 119.914 0.046 0.000 2.406 45 V HA 0.093 4.213 4.120 -0.000 0.000 0.272 45 V C 0.277 176.450 176.094 0.132 0.000 1.043 45 V CA -0.359 61.984 62.300 0.072 0.000 0.915 45 V CB 0.102 31.954 31.823 0.049 0.000 0.988 45 V HN 0.711 nan 8.190 nan 0.000 0.466 46 H N 2.842 121.930 119.070 0.030 0.000 2.488 46 H HA 0.197 4.753 4.556 0.000 0.000 0.347 46 H C 0.719 175.996 175.328 -0.084 0.000 1.174 46 H CA -0.395 55.684 56.048 0.053 0.000 1.307 46 H CB 2.030 31.843 29.762 0.086 0.000 1.517 46 H HN 0.663 nan 8.280 nan 0.000 0.554 47 Q N 1.447 121.192 119.800 -0.091 0.000 2.084 47 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 47 Q C -0.418 175.244 176.000 -0.562 0.000 0.978 47 Q CA 1.416 56.964 55.803 -0.424 0.000 0.844 47 Q CB 0.274 28.550 28.738 -0.770 0.000 0.898 47 Q HN 0.316 nan 8.270 nan 0.000 0.426 48 F N -1.396 118.566 119.950 0.021 0.000 2.458 48 F HA 0.454 4.981 4.527 -0.000 0.000 0.330 48 F C 0.890 176.673 175.800 -0.029 0.000 1.082 48 F CA -0.918 57.073 58.000 -0.015 0.000 0.995 48 F CB 1.506 40.510 39.000 0.007 0.000 1.170 48 F HN -0.108 nan 8.300 nan 0.000 0.478 49 G N 0.859 109.752 108.800 0.155 0.000 3.943 49 G HA2 0.134 4.094 3.960 -0.000 0.000 0.275 49 G HA3 0.134 4.094 3.960 -0.000 0.000 0.275 49 G C -0.961 173.974 174.900 0.058 0.000 1.234 49 G CA -0.137 44.997 45.100 0.056 0.000 1.522 49 G HN 0.479 nan 8.290 nan 0.000 0.636 50 D N 0.344 120.797 120.400 0.088 0.000 2.414 50 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 50 D C 0.119 176.435 176.300 0.027 0.000 1.070 50 D CA -0.711 53.313 54.000 0.041 0.000 0.839 50 D CB 1.276 42.089 40.800 0.021 0.000 1.079 50 D HN 0.086 nan 8.370 nan 0.000 0.521 51 N N 2.023 120.727 118.700 0.007 0.000 2.273 51 N HA -0.025 4.715 4.740 -0.000 0.000 0.231 51 N C 1.252 176.758 175.510 -0.006 0.000 1.134 51 N CA 0.297 53.346 53.050 -0.001 0.000 0.856 51 N CB 0.336 38.819 38.487 -0.006 0.000 1.068 51 N HN 0.381 nan 8.380 nan 0.000 0.510 52 T N -2.454 112.095 114.554 -0.008 0.000 2.833 52 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 52 T C 0.982 175.676 174.700 -0.010 0.000 1.054 52 T CA 1.140 63.233 62.100 -0.013 0.000 1.135 52 T CB -0.129 68.727 68.868 -0.020 0.000 0.869 52 T HN 0.214 nan 8.240 nan 0.000 0.466 53 Q N 1.332 121.128 119.800 -0.007 0.000 2.404 53 Q HA 0.468 4.809 4.340 -0.000 0.000 0.368 53 Q C 1.072 177.069 176.000 -0.004 0.000 0.939 53 Q CA -0.190 55.611 55.803 -0.004 0.000 1.099 53 Q CB 0.551 29.288 28.738 -0.001 0.000 1.284 53 Q HN 0.697 nan 8.270 nan 0.000 0.421 54 G N 0.356 109.151 108.800 -0.008 0.000 2.574 54 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.286 54 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.286 54 G C 0.786 175.674 174.900 -0.020 0.000 1.212 54 G CA 0.142 45.234 45.100 -0.014 0.000 0.979 54 G HN 0.507 nan 8.290 nan 0.000 0.557 55 c N 0.400 118.979 118.600 -0.035 0.000 2.481 55 c HA 0.218 4.788 4.570 -0.000 0.000 0.275 55 c C 3.084 177.149 174.090 -0.042 0.000 1.419 55 c CA 1.579 57.871 56.329 -0.062 0.000 1.773 55 c CB -1.395 41.050 42.510 -0.107 0.000 1.862 55 c HN 0.811 nan 8.230 nan 0.000 0.530 56 T N 1.751 116.300 114.554 -0.008 0.000 2.788 56 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 56 T C 1.899 176.630 174.700 0.053 0.000 1.044 56 T CA 2.007 64.122 62.100 0.025 0.000 1.139 56 T CB -0.306 68.576 68.868 0.023 0.000 0.867 56 T HN 0.762 nan 8.240 nan 0.000 0.454 57 S N 1.311 117.037 115.700 0.043 0.000 2.607 57 S HA 0.275 4.745 4.470 -0.000 0.000 0.224 57 S C 2.121 176.804 174.600 0.138 0.000 0.969 57 S CA 0.411 58.647 58.200 0.061 0.000 0.927 57 S CB -0.309 62.902 63.200 0.018 0.000 0.772 57 S HN 0.479 nan 8.310 nan 0.000 0.533 58 A N 1.488 124.388 122.820 0.134 0.000 2.119 58 A HA 0.489 4.809 4.320 -0.000 0.000 0.217 58 A C 1.589 179.376 177.584 0.338 0.000 1.153 58 A CA 0.702 52.857 52.037 0.197 0.000 0.692 58 A CB -1.239 17.791 19.000 0.050 0.000 0.799 58 A HN 1.411 nan 8.150 nan 0.000 0.458 59 G N -0.979 108.024 108.800 0.338 0.000 2.642 59 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.231 59 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.231 59 G C -2.593 172.482 174.900 0.292 0.000 1.338 59 G CA -0.223 45.086 45.100 0.349 0.000 0.883 59 G HN 0.493 nan 8.290 nan 0.000 0.570 60 P HA 0.317 nan 4.420 nan 0.000 0.293 60 P C -0.099 177.069 177.300 -0.221 0.000 1.304 60 P CA -0.491 62.563 63.100 -0.078 0.000 0.767 60 P CB 0.340 31.945 31.700 -0.157 0.000 1.247 61 H N -1.289 117.476 119.070 -0.509 0.000 2.871 61 H HA 0.037 4.593 4.556 -0.000 0.000 0.355 61 H C 0.040 175.168 175.328 -0.334 0.000 1.092 61 H CA -0.636 55.089 56.048 -0.538 0.000 1.420 61 H CB -0.051 29.416 29.762 -0.491 0.000 1.400 61 H HN 0.268 nan 8.280 nan 0.000 0.604 62 F N 3.271 123.096 119.950 -0.208 0.000 2.557 62 F HA -0.019 4.508 4.527 0.000 0.000 0.384 62 F C 0.182 175.870 175.800 -0.186 0.000 1.057 62 F CA -0.436 57.444 58.000 -0.201 0.000 1.169 62 F CB -0.194 38.721 39.000 -0.143 0.000 1.070 62 F HN 0.499 nan 8.300 nan 0.000 0.554 63 N N 7.885 126.312 118.700 -0.455 0.000 2.697 63 N HA 0.323 5.062 4.740 -0.000 0.000 0.253 63 N C -2.190 173.086 175.510 -0.391 0.000 1.604 63 N CA -1.403 51.386 53.050 -0.435 0.000 0.772 63 N CB 0.649 38.924 38.487 -0.354 0.000 1.267 63 N HN 0.231 nan 8.380 nan 0.000 0.510 64 P HA -0.033 nan 4.420 nan 0.000 0.223 64 P C 0.776 177.978 177.300 -0.162 0.000 1.151 64 P CA 0.759 63.684 63.100 -0.292 0.000 0.787 64 P CB 0.582 32.121 31.700 -0.268 0.000 0.788 65 L N -1.140 119.954 121.223 -0.215 0.000 2.607 65 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 65 L C 0.422 177.247 176.870 -0.075 0.000 1.123 65 L CA -0.062 54.707 54.840 -0.118 0.000 0.890 65 L CB -0.503 41.465 42.059 -0.152 0.000 1.103 65 L HN -0.191 nan 8.230 nan 0.000 0.468 66 S N 0.717 116.372 115.700 -0.075 0.000 3.711 66 S HA -0.160 4.310 4.470 -0.000 0.000 0.374 66 S C 0.215 174.811 174.600 -0.007 0.000 0.969 66 S CA 0.879 59.060 58.200 -0.032 0.000 1.198 66 S CB -1.110 62.075 63.200 -0.024 0.000 0.903 66 S HN 0.445 nan 8.310 nan 0.000 0.493 67 K N 0.328 120.740 120.400 0.020 0.000 2.245 67 K HA 0.500 4.820 4.320 -0.000 0.000 0.234 67 K C 0.311 176.932 176.600 0.034 0.000 1.021 67 K CA -1.016 55.271 56.287 -0.000 0.000 0.898 67 K CB 1.057 33.523 32.500 -0.057 0.000 1.163 67 K HN 0.075 nan 8.250 nan 0.000 0.459 68 K N 0.732 121.090 120.400 -0.071 0.000 2.090 68 K HA 0.114 4.434 4.320 -0.000 0.000 0.250 68 K C -0.257 176.073 176.600 -0.450 0.000 1.004 68 K CA -0.482 55.736 56.287 -0.115 0.000 0.919 68 K CB 0.554 33.010 32.500 -0.072 0.000 1.045 68 K HN 0.469 nan 8.250 nan 0.000 0.471 69 H N -0.684 118.019 119.070 -0.613 0.000 2.815 69 H HA 0.268 4.824 4.556 -0.000 0.000 0.350 69 H C 0.003 175.127 175.328 -0.340 0.000 1.080 69 H CA 1.074 56.688 56.048 -0.723 0.000 1.433 69 H CB 0.641 30.233 29.762 -0.283 0.000 1.432 69 H HN 0.667 nan 8.280 nan 0.000 0.592 70 G N 1.649 109.940 108.800 -0.848 0.000 2.749 70 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 70 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 70 G C -0.490 174.110 174.900 -0.500 0.000 1.352 70 G CA -0.493 44.313 45.100 -0.489 0.000 0.789 70 G HN 0.892 nan 8.290 nan 0.000 0.509 71 G N -1.020 107.640 108.800 -0.233 0.000 2.511 71 G HA2 0.577 4.537 3.960 -0.000 0.000 0.316 71 G HA3 0.577 4.537 3.960 -0.000 0.000 0.316 71 G C -1.210 173.630 174.900 -0.101 0.000 1.210 71 G CA -1.024 44.000 45.100 -0.126 0.000 0.969 71 G HN 0.328 nan 8.290 nan 0.000 0.492 72 P HA -0.033 nan 4.420 nan 0.000 0.220 72 P C 1.464 178.749 177.300 -0.025 0.000 1.148 72 P CA 1.009 64.097 63.100 -0.020 0.000 0.803 72 P CB 0.315 32.030 31.700 0.024 0.000 0.782 73 S N -1.048 114.637 115.700 -0.025 0.000 2.575 73 S HA 0.052 4.522 4.470 -0.000 0.000 0.215 73 S C 0.589 175.168 174.600 -0.036 0.000 0.966 73 S CA 0.032 58.219 58.200 -0.022 0.000 0.911 73 S CB -0.431 62.762 63.200 -0.012 0.000 0.780 73 S HN 0.184 nan 8.310 nan 0.000 0.514 74 D N 1.754 122.120 120.400 -0.057 0.000 2.313 74 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 74 D C 0.905 177.163 176.300 -0.070 0.000 1.094 74 D CA -0.154 53.806 54.000 -0.067 0.000 0.925 74 D CB 0.831 41.575 40.800 -0.093 0.000 1.188 74 D HN 0.168 nan 8.370 nan 0.000 0.430 75 E N 0.208 120.372 120.200 -0.060 0.000 2.107 75 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 75 E C 0.218 176.770 176.600 -0.080 0.000 0.982 75 E CA 0.665 57.030 56.400 -0.058 0.000 0.809 75 E CB 0.229 29.903 29.700 -0.043 0.000 0.756 75 E HN 0.285 nan 8.360 nan 0.000 0.459 76 E N 1.428 121.574 120.200 -0.090 0.000 1.936 76 E HA 0.072 4.422 4.350 -0.000 0.000 0.267 76 E C -0.724 175.772 176.600 -0.174 0.000 1.076 76 E CA -0.233 56.099 56.400 -0.113 0.000 0.870 76 E CB -0.015 29.628 29.700 -0.095 0.000 1.093 76 E HN 0.102 nan 8.360 nan 0.000 0.411 77 R N 1.760 122.144 120.500 -0.195 0.000 2.752 77 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 77 R C -0.829 175.332 176.300 -0.232 0.000 1.026 77 R CA -0.967 54.961 56.100 -0.287 0.000 0.901 77 R CB 0.723 30.884 30.300 -0.231 0.000 1.243 77 R HN 0.325 nan 8.270 nan 0.000 0.463 78 H N -0.448 118.533 119.070 -0.148 0.000 2.547 78 H HA 0.130 4.686 4.556 0.000 0.000 0.362 78 H C 1.046 176.253 175.328 -0.200 0.000 1.181 78 H CA -0.652 55.304 56.048 -0.153 0.000 1.376 78 H CB 1.680 31.412 29.762 -0.050 0.000 1.488 78 H HN 0.270 nan 8.280 nan 0.000 0.583 79 V N 2.021 121.827 119.914 -0.180 0.000 2.407 79 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 79 V C 2.309 178.379 176.094 -0.039 0.000 1.055 79 V CA 2.322 64.481 62.300 -0.237 0.000 1.049 79 V CB -0.730 30.768 31.823 -0.541 0.000 0.662 79 V HN 1.070 nan 8.190 nan 0.000 0.455 80 G N -0.597 108.223 108.800 0.034 0.000 2.776 80 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 80 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 80 G C 0.241 175.164 174.900 0.038 0.000 1.145 80 G CA 0.015 45.166 45.100 0.086 0.000 0.791 80 G HN 0.456 nan 8.290 nan 0.000 0.530 81 D N 0.722 121.141 120.400 0.031 0.000 2.402 81 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 81 D C 0.989 177.338 176.300 0.082 0.000 1.226 81 D CA 0.036 54.061 54.000 0.042 0.000 0.918 81 D CB 1.081 41.800 40.800 -0.135 0.000 1.043 81 D HN 0.131 nan 8.370 nan 0.000 0.506 82 L N 1.373 122.693 121.223 0.162 0.000 2.818 82 L HA 0.251 4.591 4.340 -0.000 0.000 0.243 82 L C 1.556 178.545 176.870 0.198 0.000 1.185 82 L CA -0.335 54.600 54.840 0.158 0.000 0.988 82 L CB -0.198 41.959 42.059 0.162 0.000 1.292 82 L HN 0.521 nan 8.230 nan 0.000 0.519 83 G N 1.092 110.010 108.800 0.196 0.000 2.531 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 83 G C -0.171 174.833 174.900 0.173 0.000 1.159 83 G CA -0.312 44.889 45.100 0.169 0.000 0.969 83 G HN 0.324 nan 8.290 nan 0.000 0.554 84 N N 0.015 118.790 118.700 0.125 0.000 2.292 84 N HA 0.617 5.357 4.740 -0.000 0.000 0.303 84 N C -0.036 175.491 175.510 0.029 0.000 1.140 84 N CA 0.245 53.352 53.050 0.095 0.000 0.788 84 N CB 2.332 40.856 38.487 0.061 0.000 1.361 84 N HN 1.228 nan 8.380 nan 0.000 0.489 85 V N -1.427 118.474 119.914 -0.022 0.000 2.850 85 V HA 0.738 4.858 4.120 -0.000 0.000 0.315 85 V C 0.005 176.090 176.094 -0.015 0.000 1.064 85 V CA -0.428 61.798 62.300 -0.124 0.000 0.979 85 V CB 1.647 33.255 31.823 -0.359 0.000 1.039 85 V HN 0.563 nan 8.190 nan 0.000 0.452 86 T N 2.968 117.506 114.554 -0.026 0.000 2.815 86 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 86 T C 0.029 174.743 174.700 0.023 0.000 1.000 86 T CA 0.083 62.195 62.100 0.019 0.000 0.958 86 T CB 1.190 70.056 68.868 -0.002 0.000 0.944 86 T HN 1.318 nan 8.240 nan 0.000 0.442 87 A N 3.414 126.283 122.820 0.082 0.000 2.327 87 A HA 0.637 4.957 4.320 -0.000 0.000 0.283 87 A C 0.400 178.005 177.584 0.034 0.000 1.127 87 A CA -0.802 51.262 52.037 0.047 0.000 0.810 87 A CB 0.283 19.326 19.000 0.070 0.000 1.066 87 A HN 0.861 nan 8.150 nan 0.000 0.492 88 D N 0.981 121.387 120.400 0.010 0.000 2.478 88 D HA 0.206 4.846 4.640 -0.000 0.000 0.274 88 D C 1.067 177.374 176.300 0.012 0.000 1.234 88 D CA 0.186 54.190 54.000 0.007 0.000 1.069 88 D CB -0.188 40.610 40.800 -0.004 0.000 1.113 88 D HN 0.236 nan 8.370 nan 0.000 0.571 89 S N -0.849 114.856 115.700 0.008 0.000 2.419 89 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 89 S C 1.121 175.725 174.600 0.007 0.000 1.019 89 S CA 1.296 59.501 58.200 0.009 0.000 0.982 89 S CB -0.763 62.440 63.200 0.005 0.000 0.789 89 S HN 0.558 nan 8.310 nan 0.000 0.490 90 N N 0.582 119.282 118.700 0.001 0.000 2.322 90 N HA 0.330 5.070 4.740 -0.000 0.000 0.194 90 N C 0.938 176.444 175.510 -0.007 0.000 1.126 90 N CA 0.368 53.416 53.050 -0.003 0.000 0.845 90 N CB 0.396 38.879 38.487 -0.006 0.000 0.976 90 N HN 0.461 nan 8.380 nan 0.000 0.475 91 G N -0.101 108.697 108.800 -0.004 0.000 2.136 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 91 G C -0.247 174.633 174.900 -0.034 0.000 0.989 91 G CA -0.136 44.955 45.100 -0.014 0.000 0.682 91 G HN 0.164 nan 8.290 nan 0.000 0.522 92 V N 0.656 120.553 119.914 -0.027 0.000 2.370 92 V HA 0.788 4.908 4.120 -0.000 0.000 0.283 92 V C 0.557 176.624 176.094 -0.045 0.000 1.023 92 V CA -0.170 62.107 62.300 -0.040 0.000 0.857 92 V CB 1.543 33.347 31.823 -0.031 0.000 0.985 92 V HN 1.155 nan 8.190 nan 0.000 0.443 93 A N 6.583 129.361 122.820 -0.071 0.000 2.303 93 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 93 A C -0.658 176.863 177.584 -0.104 0.000 1.192 93 A CA -0.523 51.462 52.037 -0.087 0.000 0.821 93 A CB 0.546 19.472 19.000 -0.123 0.000 1.188 93 A HN 0.601 nan 8.150 nan 0.000 0.492 94 I N 3.461 123.977 120.570 -0.089 0.000 2.331 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 94 I C -0.054 175.993 176.117 -0.117 0.000 0.998 94 I CA -0.467 60.781 61.300 -0.087 0.000 1.267 94 I CB 1.166 39.133 38.000 -0.056 0.000 1.386 94 I HN 0.294 nan 8.210 nan 0.000 0.476 95 V N 6.149 125.981 119.914 -0.137 0.000 2.407 95 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 95 V C -0.230 175.808 176.094 -0.093 0.000 1.037 95 V CA -0.342 61.856 62.300 -0.170 0.000 0.900 95 V CB 1.554 33.229 31.823 -0.246 0.000 0.983 95 V HN 0.790 nan 8.190 nan 0.000 0.459 96 D N 4.516 124.874 120.400 -0.071 0.000 2.351 96 D HA 0.475 5.115 4.640 -0.000 0.000 0.235 96 D C -1.123 175.173 176.300 -0.008 0.000 1.331 96 D CA -0.185 53.795 54.000 -0.033 0.000 0.959 96 D CB 0.587 41.370 40.800 -0.029 0.000 1.432 96 D HN 0.431 nan 8.370 nan 0.000 0.544 97 I N 2.544 123.123 120.570 0.015 0.000 2.545 97 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 97 I C -0.641 175.509 176.117 0.055 0.000 1.040 97 I CA -1.228 60.100 61.300 0.048 0.000 1.068 97 I CB 2.317 40.377 38.000 0.100 0.000 1.251 97 I HN 0.042 nan 8.210 nan 0.000 0.424 98 V N 4.160 124.107 119.914 0.054 0.000 2.448 98 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 98 V C -1.017 175.117 176.094 0.066 0.000 1.025 98 V CA -0.361 61.975 62.300 0.059 0.000 0.859 98 V CB 1.895 33.744 31.823 0.043 0.000 0.988 98 V HN 0.718 nan 8.190 nan 0.000 0.431 99 D N 5.227 125.676 120.400 0.082 0.000 2.879 99 D HA 0.590 5.230 4.640 -0.000 0.000 0.236 99 D C -2.100 174.247 176.300 0.078 0.000 1.171 99 D CA -1.454 52.593 54.000 0.079 0.000 0.868 99 D CB 3.424 44.282 40.800 0.097 0.000 1.598 99 D HN 0.269 nan 8.370 nan 0.000 0.497 100 P HA 0.120 nan 4.420 nan 0.000 0.252 100 P C 1.014 178.361 177.300 0.080 0.000 1.218 100 P CA 0.114 63.254 63.100 0.066 0.000 0.807 100 P CB 0.795 32.524 31.700 0.048 0.000 1.072 101 L N -0.196 121.068 121.223 0.068 0.000 2.221 101 L HA 0.182 4.522 4.340 -0.000 0.000 0.202 101 L C 1.558 178.497 176.870 0.115 0.000 1.074 101 L CA 0.181 55.059 54.840 0.063 0.000 0.795 101 L CB -0.206 41.834 42.059 -0.033 0.000 0.960 101 L HN -0.124 nan 8.230 nan 0.000 0.458 102 I N -2.414 118.223 120.570 0.113 0.000 2.938 102 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 102 I C 0.241 176.459 176.117 0.168 0.000 1.182 102 I CA 0.189 61.586 61.300 0.161 0.000 1.388 102 I CB 0.959 39.049 38.000 0.150 0.000 1.390 102 I HN -0.077 nan 8.210 nan 0.000 0.600 103 S N 3.225 119.026 115.700 0.168 0.000 2.618 103 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 103 S C 0.013 174.649 174.600 0.059 0.000 1.138 103 S CA -0.908 57.365 58.200 0.122 0.000 0.844 103 S CB 1.734 65.016 63.200 0.138 0.000 1.127 103 S HN 0.717 nan 8.310 nan 0.000 0.474 104 L N 2.107 123.351 121.223 0.035 0.000 2.693 104 L HA 0.356 4.696 4.340 -0.000 0.000 0.235 104 L C 0.206 177.072 176.870 -0.006 0.000 1.127 104 L CA -0.045 54.789 54.840 -0.009 0.000 0.914 104 L CB 0.241 42.302 42.059 0.003 0.000 1.193 104 L HN 0.675 nan 8.230 nan 0.000 0.502 105 S N -1.799 113.907 115.700 0.011 0.000 2.638 105 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 105 S C 0.003 174.601 174.600 -0.003 0.000 1.157 105 S CA -0.239 57.961 58.200 0.000 0.000 0.826 105 S CB 2.193 65.393 63.200 -0.001 0.000 1.139 105 S HN 0.275 nan 8.310 nan 0.000 0.474 106 G N 0.648 109.437 108.800 -0.017 0.000 2.645 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.239 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.239 106 G C 0.703 175.580 174.900 -0.039 0.000 1.331 106 G CA 0.968 46.041 45.100 -0.044 0.000 0.890 106 G HN 1.795 nan 8.290 nan 0.000 0.572 107 E N -2.007 118.121 120.200 -0.120 0.000 2.097 107 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 107 E C 2.042 178.712 176.600 0.118 0.000 1.000 107 E CA 2.364 58.705 56.400 -0.099 0.000 0.804 107 E CB -0.430 29.071 29.700 -0.331 0.000 0.740 107 E HN 0.906 nan 8.360 nan 0.000 0.454 108 Y N 0.570 120.946 120.300 0.127 0.000 2.537 108 Y HA 0.440 4.990 4.550 -0.000 0.000 0.303 108 Y C 1.268 177.310 175.900 0.237 0.000 1.176 108 Y CA -0.841 57.402 58.100 0.238 0.000 1.273 108 Y CB -0.783 37.755 38.460 0.130 0.000 1.110 108 Y HN 0.130 nan 8.280 nan 0.000 0.518 109 S N 1.529 117.358 115.700 0.216 0.000 2.552 109 S HA 0.091 4.561 4.470 -0.000 0.000 0.289 109 S C 1.278 175.836 174.600 -0.069 0.000 1.304 109 S CA -0.328 57.907 58.200 0.059 0.000 1.063 109 S CB 0.112 63.310 63.200 -0.004 0.000 0.848 109 S HN 0.513 nan 8.310 nan 0.000 0.499 110 I N 3.126 123.616 120.570 -0.134 0.000 3.956 110 I HA 0.415 4.585 4.170 -0.000 0.000 0.333 110 I C 0.075 176.014 176.117 -0.298 0.000 1.302 110 I CA -0.400 60.726 61.300 -0.291 0.000 1.122 110 I CB -0.033 37.815 38.000 -0.253 0.000 1.013 110 I HN 0.428 nan 8.210 nan 0.000 0.405 111 I N 3.412 123.849 120.570 -0.222 0.000 2.618 111 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 111 I C 1.512 177.533 176.117 -0.161 0.000 1.146 111 I CA 1.355 62.542 61.300 -0.188 0.000 1.425 111 I CB 0.590 38.516 38.000 -0.123 0.000 1.383 111 I HN 0.537 nan 8.210 nan 0.000 0.562 112 G N 4.861 113.578 108.800 -0.139 0.000 2.176 112 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 112 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 112 G C 0.448 175.280 174.900 -0.113 0.000 0.979 112 G CA -0.222 44.819 45.100 -0.100 0.000 0.641 112 G HN 0.598 nan 8.290 nan 0.000 0.530 113 R N -0.551 119.842 120.500 -0.179 0.000 2.730 113 R HA 0.722 5.062 4.340 -0.000 0.000 0.228 113 R C -0.452 175.779 176.300 -0.115 0.000 1.312 113 R CA -0.247 55.742 56.100 -0.186 0.000 1.093 113 R CB 0.606 30.690 30.300 -0.361 0.000 1.583 113 R HN 0.119 nan 8.270 nan 0.000 0.535 114 T N 1.508 116.021 114.554 -0.067 0.000 2.829 114 T HA 0.382 4.732 4.350 -0.000 0.000 0.280 114 T C -0.422 174.271 174.700 -0.011 0.000 0.999 114 T CA -0.671 61.413 62.100 -0.028 0.000 0.983 114 T CB 1.206 70.072 68.868 -0.003 0.000 0.968 114 T HN 0.150 nan 8.240 nan 0.000 0.446 115 M N 3.237 122.824 119.600 -0.021 0.000 2.233 115 M HA 0.530 5.010 4.480 -0.000 0.000 0.355 115 M C -0.597 175.662 176.300 -0.069 0.000 1.191 115 M CA -0.736 54.536 55.300 -0.045 0.000 1.101 115 M CB 1.248 33.845 32.600 -0.005 0.000 1.592 115 M HN 0.286 nan 8.290 nan 0.000 0.461 116 V N 3.516 123.374 119.914 -0.094 0.000 2.709 116 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 116 V C -0.489 175.562 176.094 -0.072 0.000 1.062 116 V CA -0.882 61.322 62.300 -0.160 0.000 0.901 116 V CB 2.491 34.079 31.823 -0.392 0.000 1.003 116 V HN 0.623 nan 8.190 nan 0.000 0.425 117 V N 4.141 124.027 119.914 -0.047 0.000 2.435 117 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 117 V C -0.187 175.863 176.094 -0.073 0.000 1.030 117 V CA -0.633 61.720 62.300 0.087 0.000 0.881 117 V CB 1.336 33.227 31.823 0.114 0.000 0.983 117 V HN 0.813 nan 8.190 nan 0.000 0.445 118 H N 2.688 121.848 119.070 0.149 0.000 2.544 118 H HA 0.248 4.804 4.556 0.000 0.000 0.342 118 H C 0.883 176.356 175.328 0.241 0.000 1.185 118 H CA -0.115 56.035 56.048 0.172 0.000 1.264 118 H CB 2.006 31.889 29.762 0.201 0.000 1.607 118 H HN 0.863 nan 8.280 nan 0.000 0.550 119 E N 0.962 121.368 120.200 0.344 0.000 2.107 119 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 119 E C -0.239 176.519 176.600 0.262 0.000 0.982 119 E CA 0.952 57.533 56.400 0.301 0.000 0.809 119 E CB 0.402 30.213 29.700 0.185 0.000 0.756 119 E HN 0.338 nan 8.360 nan 0.000 0.459 120 K N 0.703 121.207 120.400 0.173 0.000 2.306 120 K HA 0.426 4.745 4.320 -0.000 0.000 0.236 120 K C -2.690 173.912 176.600 0.003 0.000 1.013 120 K CA -2.820 53.483 56.287 0.027 0.000 0.857 120 K CB 1.373 33.897 32.500 0.040 0.000 1.214 120 K HN -0.157 nan 8.250 nan 0.000 0.449 121 P HA -0.066 nan 4.420 nan 0.000 0.269 121 P C -1.039 176.291 177.300 0.051 0.000 1.215 121 P CA 0.021 63.110 63.100 -0.018 0.000 0.780 121 P CB 0.403 32.082 31.700 -0.034 0.000 0.898 122 D N 1.627 122.088 120.400 0.101 0.000 2.277 122 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 122 D C 0.392 176.772 176.300 0.133 0.000 1.134 122 D CA -0.212 53.891 54.000 0.171 0.000 0.863 122 D CB 0.558 41.543 40.800 0.308 0.000 1.143 122 D HN 0.316 nan 8.370 nan 0.000 0.458 123 D N 3.863 124.333 120.400 0.117 0.000 2.349 123 D HA -0.060 4.580 4.640 -0.000 0.000 0.224 123 D C 1.188 177.545 176.300 0.096 0.000 1.029 123 D CA -0.068 53.981 54.000 0.082 0.000 0.879 123 D CB -0.508 40.322 40.800 0.050 0.000 0.906 123 D HN 0.559 nan 8.370 nan 0.000 0.528 124 L N -1.370 119.946 121.223 0.154 0.000 4.040 124 L HA -0.225 4.115 4.340 -0.000 0.000 0.410 124 L C 1.298 178.194 176.870 0.043 0.000 1.187 124 L CA 0.191 55.078 54.840 0.078 0.000 0.956 124 L CB -2.198 39.876 42.059 0.025 0.000 2.022 124 L HN 0.420 nan 8.230 nan 0.000 0.897 125 G N -0.118 108.770 108.800 0.146 0.000 2.143 125 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 125 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 125 G C 0.574 175.494 174.900 0.033 0.000 0.981 125 G CA 0.510 45.667 45.100 0.094 0.000 0.665 125 G HN 0.542 nan 8.290 nan 0.000 0.528 126 R N -0.036 120.483 120.500 0.032 0.000 2.652 126 R HA 0.347 4.687 4.340 -0.000 0.000 0.372 126 R C 2.036 178.345 176.300 0.015 0.000 1.104 126 R CA 0.320 56.429 56.100 0.014 0.000 1.072 126 R CB 0.506 30.810 30.300 0.007 0.000 1.367 126 R HN 0.255 nan 8.270 nan 0.000 0.577 127 G N -0.134 108.677 108.800 0.019 0.000 2.623 127 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 127 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 127 G C 1.098 176.002 174.900 0.006 0.000 1.138 127 G CA 0.673 45.780 45.100 0.013 0.000 0.794 127 G HN 0.456 nan 8.290 nan 0.000 0.535 128 G N -0.115 108.688 108.800 0.004 0.000 2.225 128 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 128 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 128 G C 0.300 175.199 174.900 -0.001 0.000 0.988 128 G CA 0.622 45.723 45.100 0.000 0.000 0.625 128 G HN 1.020 nan 8.290 nan 0.000 0.527 129 N N -0.623 118.076 118.700 -0.002 0.000 2.619 129 N HA 0.578 5.318 4.740 -0.000 0.000 0.294 129 N C 0.718 176.223 175.510 -0.008 0.000 1.279 129 N CA -0.201 52.846 53.050 -0.005 0.000 0.867 129 N CB 0.681 39.165 38.487 -0.006 0.000 1.329 129 N HN 0.081 nan 8.380 nan 0.000 0.557 130 E N -0.765 119.429 120.200 -0.011 0.000 2.107 130 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 130 E C 0.862 177.448 176.600 -0.023 0.000 0.982 130 E CA 0.834 57.226 56.400 -0.014 0.000 0.809 130 E CB 0.089 29.781 29.700 -0.013 0.000 0.756 130 E HN 0.661 nan 8.360 nan 0.000 0.459 131 E N 0.355 120.537 120.200 -0.029 0.000 2.153 131 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 131 E C 1.879 178.440 176.600 -0.065 0.000 0.988 131 E CA 1.138 57.509 56.400 -0.049 0.000 0.811 131 E CB -0.344 29.332 29.700 -0.041 0.000 0.746 131 E HN 0.120 nan 8.360 nan 0.000 0.466 132 S N -0.937 114.742 115.700 -0.036 0.000 2.383 132 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 132 S C 1.915 176.518 174.600 0.006 0.000 1.030 132 S CA 2.015 60.206 58.200 -0.016 0.000 1.002 132 S CB -0.654 62.552 63.200 0.010 0.000 0.829 132 S HN 0.580 nan 8.310 nan 0.000 0.467 133 T N -2.061 112.494 114.554 0.002 0.000 3.148 133 T HA 0.277 4.627 4.350 -0.000 0.000 0.253 133 T C 1.303 176.017 174.700 0.023 0.000 1.134 133 T CA 0.277 62.391 62.100 0.023 0.000 1.051 133 T CB 0.002 68.870 68.868 0.001 0.000 0.959 133 T HN 0.403 nan 8.240 nan 0.000 0.525 134 K N 0.789 121.160 120.400 -0.048 0.000 2.312 134 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 134 K C 2.145 178.560 176.600 -0.308 0.000 1.121 134 K CA 1.033 57.271 56.287 -0.080 0.000 0.923 134 K CB 0.503 32.941 32.500 -0.103 0.000 1.162 134 K HN 0.416 nan 8.250 nan 0.000 0.478 135 T N -3.561 110.723 114.554 -0.449 0.000 3.004 135 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 135 T C 1.245 175.523 174.700 -0.704 0.000 0.986 135 T CA 0.387 62.100 62.100 -0.644 0.000 0.902 135 T CB 1.103 69.764 68.868 -0.346 0.000 1.118 135 T HN 0.305 nan 8.240 nan 0.000 0.522 136 G N 2.594 111.067 108.800 -0.545 0.000 2.148 136 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 136 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 136 G C 0.398 175.263 174.900 -0.058 0.000 0.981 136 G CA 0.092 45.100 45.100 -0.153 0.000 0.670 136 G HN 0.634 nan 8.290 nan 0.000 0.528 137 N N -2.033 116.611 118.700 -0.093 0.000 2.725 137 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 137 N C 1.372 176.872 175.510 -0.017 0.000 1.103 137 N CA 1.472 54.498 53.050 -0.041 0.000 0.707 137 N CB -1.327 37.153 38.487 -0.013 0.000 1.043 137 N HN 1.561 nan 8.380 nan 0.000 0.553 138 A N -0.192 122.599 122.820 -0.050 0.000 2.208 138 A HA 0.441 4.761 4.320 -0.000 0.000 0.209 138 A C 1.580 179.206 177.584 0.070 0.000 1.161 138 A CA 1.619 53.646 52.037 -0.017 0.000 0.782 138 A CB -0.121 18.814 19.000 -0.108 0.000 0.816 138 A HN 1.131 nan 8.150 nan 0.000 0.477 139 G N -0.643 108.199 108.800 0.071 0.000 2.562 139 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.250 139 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.250 139 G C 0.379 175.460 174.900 0.301 0.000 1.269 139 G CA -0.105 45.083 45.100 0.148 0.000 0.919 139 G HN 0.872 nan 8.290 nan 0.000 0.574 140 S N 0.285 116.121 115.700 0.226 0.000 2.560 140 S HA 0.301 4.771 4.470 -0.000 0.000 0.276 140 S C 0.977 175.685 174.600 0.180 0.000 1.350 140 S CA 0.403 58.713 58.200 0.182 0.000 1.024 140 S CB 0.080 63.347 63.200 0.111 0.000 0.864 140 S HN 0.608 nan 8.310 nan 0.000 0.536 141 R N 2.871 123.392 120.500 0.034 0.000 2.198 141 R HA 0.272 4.612 4.340 -0.000 0.000 0.339 141 R C 0.762 177.005 176.300 -0.095 0.000 1.020 141 R CA -0.298 55.706 56.100 -0.160 0.000 0.864 141 R CB 0.378 30.565 30.300 -0.188 0.000 1.105 141 R HN 0.591 nan 8.270 nan 0.000 0.463 142 L N 1.431 122.602 121.223 -0.087 0.000 2.131 142 L HA 0.114 4.454 4.340 -0.000 0.000 0.206 142 L C 0.875 177.709 176.870 -0.061 0.000 1.087 142 L CA 0.831 55.642 54.840 -0.048 0.000 0.767 142 L CB -0.023 42.012 42.059 -0.040 0.000 0.917 142 L HN 0.634 nan 8.230 nan 0.000 0.441 143 A N -1.372 121.399 122.820 -0.082 0.000 2.612 143 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 143 A C -1.149 176.389 177.584 -0.076 0.000 1.075 143 A CA -0.504 51.496 52.037 -0.063 0.000 0.680 143 A CB 1.254 20.227 19.000 -0.044 0.000 1.279 143 A HN 0.256 nan 8.150 nan 0.000 0.411 144 c N -1.133 117.432 118.600 -0.059 0.000 3.320 144 c HA 1.063 5.633 4.570 -0.000 0.000 0.335 144 c C 0.082 174.154 174.090 -0.031 0.000 1.430 144 c CA -0.139 56.153 56.329 -0.062 0.000 1.271 144 c CB 1.196 43.643 42.510 -0.105 0.000 1.609 144 c HN 2.524 nan 8.230 nan 0.000 0.457 145 G N -0.311 108.477 108.800 -0.021 0.000 2.632 145 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 145 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 145 G C -1.728 173.166 174.900 -0.009 0.000 1.465 145 G CA -0.444 44.652 45.100 -0.008 0.000 0.824 145 G HN 1.283 nan 8.290 nan 0.000 0.509 146 V N 1.350 121.256 119.914 -0.012 0.000 2.546 146 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 146 V C 0.574 176.648 176.094 -0.032 0.000 1.050 146 V CA -0.397 61.888 62.300 -0.026 0.000 0.981 146 V CB 1.329 33.139 31.823 -0.022 0.000 0.990 146 V HN 0.556 nan 8.190 nan 0.000 0.474 147 I N 4.346 124.870 120.570 -0.077 0.000 2.379 147 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 147 I C 0.972 177.026 176.117 -0.104 0.000 1.063 147 I CA 0.591 61.818 61.300 -0.122 0.000 1.351 147 I CB 0.601 38.418 38.000 -0.305 0.000 1.410 147 I HN 0.754 nan 8.210 nan 0.000 0.505 148 G N 6.456 115.225 108.800 -0.051 0.000 2.511 148 G HA2 0.684 4.644 3.960 -0.000 0.000 0.318 148 G HA3 0.684 4.644 3.960 -0.000 0.000 0.318 148 G C -0.484 174.407 174.900 -0.015 0.000 1.210 148 G CA -0.833 44.248 45.100 -0.032 0.000 0.969 148 G HN 0.455 nan 8.290 nan 0.000 0.484 149 I N 1.054 121.618 120.570 -0.009 0.000 2.556 149 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 149 I C 0.877 177.014 176.117 0.034 0.000 1.114 149 I CA 0.073 61.378 61.300 0.008 0.000 1.418 149 I CB 1.197 39.198 38.000 0.002 0.000 1.394 149 I HN 0.510 nan 8.210 nan 0.000 0.552 150 A N 4.462 127.316 122.820 0.057 0.000 2.350 150 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 150 A C 0.121 177.742 177.584 0.060 0.000 1.132 150 A CA -0.225 51.856 52.037 0.074 0.000 0.811 150 A CB 0.950 20.025 19.000 0.126 0.000 1.313 150 A HN 0.790 nan 8.150 nan 0.000 0.454 151 S N 0.000 115.733 115.700 0.056 0.000 2.498 151 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 151 S CA 0.000 58.224 58.200 0.040 0.000 1.107 151 S CB 0.000 63.220 63.200 0.033 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517