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 1fvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLESGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.214 121.795 120.570 0.019 0.000 2.339 2 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 2 I C 0.064 176.182 176.117 0.002 0.000 0.994 2 I CA -0.562 60.747 61.300 0.015 0.000 1.191 2 I CB 1.231 39.244 38.000 0.021 0.000 1.343 2 I HN -0.019 nan 8.210 nan 0.000 0.458 3 Q N 6.450 126.257 119.800 0.011 0.000 2.279 3 Q HA 0.389 4.728 4.340 -0.001 0.000 0.256 3 Q C -0.833 175.172 176.000 0.009 0.000 0.937 3 Q CA -0.454 55.360 55.803 0.017 0.000 0.933 3 Q CB 1.741 30.496 28.738 0.028 0.000 1.189 3 Q HN 0.438 nan 8.270 nan 0.000 0.417 4 M N 2.734 122.336 119.600 0.003 0.000 2.149 4 M HA 0.318 4.797 4.480 -0.001 0.000 0.342 4 M C -0.505 175.817 176.300 0.035 0.000 1.068 4 M CA -0.396 54.899 55.300 -0.009 0.000 0.991 4 M CB 1.149 33.708 32.600 -0.069 0.000 1.596 4 M HN 0.284 nan 8.290 nan 0.000 0.439 5 T N 2.710 117.298 114.554 0.056 0.000 2.792 5 T HA 0.531 4.881 4.350 -0.001 0.000 0.280 5 T C -0.360 174.398 174.700 0.097 0.000 0.990 5 T CA -0.711 61.433 62.100 0.074 0.000 0.960 5 T CB 2.054 70.963 68.868 0.068 0.000 0.939 5 T HN 0.606 nan 8.240 nan 0.000 0.439 6 Q N 2.272 122.135 119.800 0.106 0.000 2.316 6 Q HA 0.648 4.987 4.340 -0.001 0.000 0.264 6 Q C -0.956 175.119 176.000 0.125 0.000 0.987 6 Q CA -0.629 55.258 55.803 0.140 0.000 0.852 6 Q CB 0.979 29.805 28.738 0.147 0.000 1.287 6 Q HN 0.813 nan 8.270 nan 0.000 0.448 7 S N 3.637 119.417 115.700 0.134 0.000 2.549 7 S HA 0.721 5.190 4.470 -0.001 0.000 0.280 7 S C -2.737 171.922 174.600 0.098 0.000 1.109 7 S CA -1.334 56.927 58.200 0.102 0.000 0.905 7 S CB 1.809 65.057 63.200 0.080 0.000 1.081 7 S HN 0.584 nan 8.310 nan 0.000 0.477 8 P HA 0.376 nan 4.420 nan 0.000 0.279 8 P C 0.284 177.632 177.300 0.079 0.000 1.282 8 P CA -0.523 62.619 63.100 0.070 0.000 0.788 8 P CB 0.685 32.419 31.700 0.058 0.000 1.139 9 S N -1.158 114.584 115.700 0.070 0.000 2.395 9 S HA 0.031 4.500 4.470 -0.001 0.000 0.225 9 S C 1.073 175.715 174.600 0.071 0.000 1.027 9 S CA 0.823 59.063 58.200 0.068 0.000 0.965 9 S CB -0.341 62.895 63.200 0.060 0.000 0.812 9 S HN 0.793 nan 8.310 nan 0.000 0.482 10 S N 0.510 116.255 115.700 0.075 0.000 2.579 10 S HA 0.750 5.219 4.470 -0.001 0.000 0.272 10 S C -1.457 173.197 174.600 0.089 0.000 1.141 10 S CA -1.140 57.114 58.200 0.090 0.000 0.843 10 S CB 1.808 65.064 63.200 0.094 0.000 1.122 10 S HN 0.348 nan 8.310 nan 0.000 0.468 11 L N -1.405 119.882 121.223 0.108 0.000 2.513 11 L HA 0.863 5.203 4.340 -0.001 0.000 0.261 11 L C -0.824 176.120 176.870 0.123 0.000 0.945 11 L CA -0.616 54.282 54.840 0.097 0.000 0.848 11 L CB 1.821 43.924 42.059 0.072 0.000 1.334 11 L HN 0.562 nan 8.230 nan 0.000 0.407 12 S N 1.567 117.338 115.700 0.118 0.000 2.499 12 S HA 0.924 5.393 4.470 -0.001 0.000 0.279 12 S C -0.188 174.468 174.600 0.093 0.000 1.219 12 S CA 0.033 58.315 58.200 0.136 0.000 1.062 12 S CB 1.247 64.548 63.200 0.169 0.000 0.978 12 S HN 1.090 nan 8.310 nan 0.000 0.489 13 A N 2.821 125.688 122.820 0.078 0.000 2.488 13 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 13 A C -0.129 177.468 177.584 0.023 0.000 1.044 13 A CA -0.704 51.357 52.037 0.040 0.000 0.693 13 A CB 1.297 20.309 19.000 0.021 0.000 1.272 13 A HN 0.635 nan 8.150 nan 0.000 0.402 14 S N -0.157 115.545 115.700 0.004 0.000 2.634 14 S HA 0.452 4.921 4.470 -0.001 0.000 0.261 14 S C 0.428 175.013 174.600 -0.026 0.000 1.271 14 S CA -0.485 57.704 58.200 -0.019 0.000 0.985 14 S CB 1.013 64.199 63.200 -0.023 0.000 0.968 14 S HN 0.685 nan 8.310 nan 0.000 0.568 15 V N 1.395 121.288 119.914 -0.036 0.000 2.614 15 V HA 0.510 4.629 4.120 -0.001 0.000 0.291 15 V C 1.359 177.430 176.094 -0.038 0.000 1.049 15 V CA 1.180 63.458 62.300 -0.037 0.000 1.038 15 V CB 0.225 32.023 31.823 -0.040 0.000 0.980 15 V HN 1.238 nan 8.190 nan 0.000 0.481 16 G N 3.915 112.689 108.800 -0.044 0.000 2.234 16 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.235 16 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.235 16 G C -0.066 174.802 174.900 -0.053 0.000 0.997 16 G CA -0.001 45.071 45.100 -0.047 0.000 0.623 16 G HN 0.673 nan 8.290 nan 0.000 0.514 17 D N 0.390 120.760 120.400 -0.050 0.000 2.382 17 D HA 0.453 5.092 4.640 -0.001 0.000 0.245 17 D C 0.876 177.132 176.300 -0.073 0.000 1.120 17 D CA -0.214 53.755 54.000 -0.051 0.000 0.890 17 D CB 0.680 41.458 40.800 -0.037 0.000 1.201 17 D HN 0.487 nan 8.370 nan 0.000 0.433 18 R N 1.595 122.051 120.500 -0.073 0.000 2.351 18 R HA 0.280 4.620 4.340 -0.001 0.000 0.318 18 R C -1.102 175.143 176.300 -0.092 0.000 1.055 18 R CA -0.174 55.871 56.100 -0.092 0.000 0.968 18 R CB 0.095 30.348 30.300 -0.078 0.000 0.974 18 R HN 0.151 nan 8.270 nan 0.000 0.439 19 V N 3.864 123.705 119.914 -0.121 0.000 2.732 19 V HA 0.527 4.647 4.120 -0.001 0.000 0.310 19 V C -0.317 175.697 176.094 -0.135 0.000 1.053 19 V CA -0.659 61.573 62.300 -0.113 0.000 0.957 19 V CB 2.204 33.952 31.823 -0.125 0.000 1.018 19 V HN 0.991 nan 8.190 nan 0.000 0.452 20 T N 1.727 116.215 114.554 -0.110 0.000 3.031 20 T HA 0.719 5.069 4.350 -0.001 0.000 0.305 20 T C -0.905 173.744 174.700 -0.086 0.000 0.985 20 T CA -0.282 61.750 62.100 -0.114 0.000 1.008 20 T CB 0.979 69.801 68.868 -0.076 0.000 1.005 20 T HN 0.329 nan 8.240 nan 0.000 0.444 21 I N 2.380 122.875 120.570 -0.125 0.000 2.474 21 I HA 0.596 4.765 4.170 -0.001 0.000 0.294 21 I C 0.210 176.361 176.117 0.057 0.000 1.005 21 I CA -0.681 60.603 61.300 -0.026 0.000 1.113 21 I CB 2.320 40.287 38.000 -0.056 0.000 1.289 21 I HN 0.692 nan 8.210 nan 0.000 0.436 22 T N 4.953 119.613 114.554 0.177 0.000 2.856 22 T HA 0.525 4.875 4.350 -0.001 0.000 0.283 22 T C -1.118 173.795 174.700 0.354 0.000 1.008 22 T CA -0.284 61.972 62.100 0.259 0.000 0.997 22 T CB 0.905 69.855 68.868 0.137 0.000 0.992 22 T HN 0.632 nan 8.240 nan 0.000 0.454 23 c N 4.117 122.973 118.600 0.426 0.000 2.417 23 c HA 0.735 5.304 4.570 -0.001 0.000 0.324 23 c C -0.045 174.204 174.090 0.264 0.000 1.240 23 c CA -0.820 55.668 56.329 0.266 0.000 1.632 23 c CB 0.927 43.485 42.510 0.080 0.000 2.241 23 c HN 1.007 nan 8.230 nan 0.000 0.499 24 R N 2.477 123.084 120.500 0.179 0.000 2.388 24 R HA 0.611 4.951 4.340 -0.001 0.000 0.314 24 R C -0.083 176.299 176.300 0.136 0.000 0.959 24 R CA -0.153 56.050 56.100 0.171 0.000 0.851 24 R CB 0.939 31.303 30.300 0.107 0.000 1.168 24 R HN 0.909 nan 8.270 nan 0.000 0.472 25 A N 2.325 125.257 122.820 0.186 0.000 2.466 25 A HA 0.045 4.364 4.320 -0.001 0.000 0.238 25 A C 1.102 178.726 177.584 0.066 0.000 1.074 25 A CA 0.375 52.469 52.037 0.094 0.000 0.774 25 A CB 0.750 19.829 19.000 0.133 0.000 1.015 25 A HN 0.902 nan 8.150 nan 0.000 0.498 26 S N 0.496 116.218 115.700 0.036 0.000 2.496 26 S HA 0.100 4.570 4.470 -0.001 0.000 0.224 26 S C 0.677 175.294 174.600 0.029 0.000 0.996 26 S CA 1.110 59.330 58.200 0.032 0.000 0.927 26 S CB -0.243 62.973 63.200 0.026 0.000 0.774 26 S HN 0.755 nan 8.310 nan 0.000 0.524 27 Q N 0.021 119.837 119.800 0.025 0.000 2.648 27 Q HA 0.312 4.651 4.340 -0.001 0.000 0.300 27 Q C -1.955 174.042 176.000 -0.006 0.000 0.954 27 Q CA -0.857 54.956 55.803 0.016 0.000 0.757 27 Q CB 1.047 29.800 28.738 0.025 0.000 1.482 27 Q HN 0.255 nan 8.270 nan 0.000 0.437 28 D N 0.107 120.487 120.400 -0.033 0.000 2.382 28 D HA 0.065 4.705 4.640 -0.001 0.000 0.259 28 D C -0.326 175.801 176.300 -0.287 0.000 1.224 28 D CA 0.467 54.411 54.000 -0.093 0.000 0.894 28 D CB 0.869 41.620 40.800 -0.081 0.000 1.127 28 D HN 0.221 nan 8.370 nan 0.000 0.487 29 V N 5.443 125.156 119.914 -0.334 0.000 3.319 29 V HA 0.066 4.186 4.120 -0.001 0.000 0.317 29 V C 1.359 177.014 176.094 -0.733 0.000 1.411 29 V CA 0.177 62.074 62.300 -0.671 0.000 1.112 29 V CB -1.333 30.319 31.823 -0.286 0.000 1.031 29 V HN 0.852 nan 8.190 nan 0.000 0.448 30 N N 0.538 118.983 118.700 -0.424 0.000 1.518 30 N HA -0.325 4.414 4.740 -0.001 0.000 0.146 30 N C 1.181 176.726 175.510 0.059 0.000 0.621 30 N CA 2.539 55.493 53.050 -0.159 0.000 1.108 30 N CB -0.959 37.408 38.487 -0.201 0.000 1.310 30 N HN 0.383 nan 8.380 nan 0.000 0.457 31 T N 0.000 114.592 114.554 0.063 0.000 3.231 31 T HA 0.572 4.922 4.350 -0.001 0.000 0.292 31 T C -0.212 174.505 174.700 0.029 0.000 1.001 31 T CA 0.588 62.781 62.100 0.154 0.000 0.920 31 T CB -0.370 68.596 68.868 0.164 0.000 1.140 31 T HN 0.614 nan 8.240 nan 0.000 0.525 32 A N 1.590 124.332 122.820 -0.130 0.000 3.118 32 A HA 0.612 4.932 4.320 -0.001 0.000 0.256 32 A C -0.164 176.949 177.584 -0.786 0.000 1.667 32 A CA -0.157 51.630 52.037 -0.417 0.000 1.338 32 A CB -0.413 18.500 19.000 -0.145 0.000 1.127 32 A HN 0.356 nan 8.150 nan 0.000 0.634 33 V N 0.640 120.200 119.914 -0.590 0.000 2.638 33 V HA 0.722 4.841 4.120 -0.001 0.000 0.306 33 V C 0.136 176.119 176.094 -0.186 0.000 1.052 33 V CA -0.226 61.743 62.300 -0.552 0.000 0.885 33 V CB 1.706 33.037 31.823 -0.820 0.000 0.999 33 V HN 0.809 nan 8.190 nan 0.000 0.424 34 A N 4.089 126.836 122.820 -0.121 0.000 2.380 34 A HA 0.930 5.250 4.320 -0.001 0.000 0.315 34 A C -1.839 175.638 177.584 -0.178 0.000 1.101 34 A CA -0.541 51.513 52.037 0.028 0.000 0.771 34 A CB 1.243 20.352 19.000 0.183 0.000 1.287 34 A HN 0.785 nan 8.150 nan 0.000 0.436 35 W N 0.092 121.305 121.300 -0.145 0.000 2.702 35 W HA 0.660 5.320 4.660 -0.001 0.000 0.331 35 W C -1.257 175.110 176.519 -0.254 0.000 1.049 35 W CA 0.120 57.441 57.345 -0.040 0.000 1.230 35 W CB 1.662 31.149 29.460 0.046 0.000 1.408 35 W HN 0.611 nan 8.180 nan 0.000 0.492 36 Y N 1.328 121.884 120.300 0.427 0.000 2.485 36 Y HA 0.375 4.924 4.550 -0.001 0.000 0.345 36 Y C 0.061 176.118 175.900 0.262 0.000 0.998 36 Y CA -1.234 57.048 58.100 0.303 0.000 1.059 36 Y CB 2.107 40.734 38.460 0.279 0.000 1.234 36 Y HN 0.276 nan 8.280 nan 0.000 0.461 37 Q N 2.694 122.615 119.800 0.202 0.000 2.282 37 Q HA 0.379 4.719 4.340 -0.001 0.000 0.260 37 Q C -1.384 174.594 176.000 -0.037 0.000 0.964 37 Q CA -0.800 54.940 55.803 -0.104 0.000 0.880 37 Q CB 1.572 30.190 28.738 -0.200 0.000 1.286 37 Q HN 0.773 nan 8.270 nan 0.000 0.445 38 Q N 3.686 123.413 119.800 -0.122 0.000 2.337 38 Q HA 0.259 4.599 4.340 -0.001 0.000 0.260 38 Q C -1.352 174.562 176.000 -0.143 0.000 0.982 38 Q CA -0.755 55.019 55.803 -0.049 0.000 0.734 38 Q CB 1.165 29.958 28.738 0.092 0.000 1.272 38 Q HN 0.396 nan 8.270 nan 0.000 0.461 39 K N 4.076 124.396 120.400 -0.135 0.000 2.322 39 K HA 0.286 4.606 4.320 -0.001 0.000 0.283 39 K C -2.465 174.051 176.600 -0.140 0.000 1.042 39 K CA -1.783 54.404 56.287 -0.168 0.000 0.958 39 K CB 0.793 33.236 32.500 -0.095 0.000 0.984 39 K HN 0.506 nan 8.250 nan 0.000 0.473 40 P HA -0.143 nan 4.420 nan 0.000 0.255 40 P C 0.309 177.580 177.300 -0.048 0.000 1.151 40 P CA 1.240 64.276 63.100 -0.106 0.000 0.767 40 P CB 0.106 31.734 31.700 -0.119 0.000 0.736 41 G N 1.388 110.166 108.800 -0.037 0.000 2.246 41 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.273 41 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.273 41 G C -0.048 174.835 174.900 -0.030 0.000 1.055 41 G CA 0.053 45.137 45.100 -0.026 0.000 0.851 41 G HN 0.521 nan 8.290 nan 0.000 0.500 42 K N -0.753 119.624 120.400 -0.039 0.000 2.512 42 K HA 0.828 5.148 4.320 -0.001 0.000 0.263 42 K C 0.398 176.971 176.600 -0.045 0.000 0.966 42 K CA 0.149 56.414 56.287 -0.036 0.000 0.851 42 K CB 1.654 34.136 32.500 -0.031 0.000 1.395 42 K HN 0.804 nan 8.250 nan 0.000 0.440 43 A N 2.369 125.164 122.820 -0.041 0.000 2.425 43 A HA 0.434 4.753 4.320 -0.001 0.000 0.242 43 A C -2.134 175.427 177.584 -0.040 0.000 1.077 43 A CA -0.786 51.218 52.037 -0.055 0.000 0.781 43 A CB -0.627 18.347 19.000 -0.043 0.000 1.020 43 A HN 0.467 nan 8.150 nan 0.000 0.494 44 P HA 0.227 nan 4.420 nan 0.000 0.270 44 P C -0.718 176.646 177.300 0.107 0.000 1.221 44 P CA 0.290 63.397 63.100 0.012 0.000 0.788 44 P CB 0.286 31.896 31.700 -0.150 0.000 0.904 45 K N 0.896 121.445 120.400 0.247 0.000 2.525 45 K HA 0.555 4.874 4.320 -0.001 0.000 0.254 45 K C -1.624 175.139 176.600 0.271 0.000 0.934 45 K CA -1.005 55.414 56.287 0.221 0.000 0.802 45 K CB 0.959 33.514 32.500 0.092 0.000 1.295 45 K HN 0.131 nan 8.250 nan 0.000 0.433 46 L N 4.394 125.717 121.223 0.168 0.000 2.380 46 L HA 0.297 4.637 4.340 -0.001 0.000 0.273 46 L C -0.201 176.646 176.870 -0.038 0.000 1.138 46 L CA 0.110 54.899 54.840 -0.085 0.000 0.832 46 L CB 0.602 42.657 42.059 -0.007 0.000 1.124 46 L HN 0.969 nan 8.230 nan 0.000 0.454 47 L N 4.637 125.805 121.223 -0.091 0.000 2.433 47 L HA 0.374 4.714 4.340 -0.001 0.000 0.200 47 L C -0.021 176.850 176.870 0.001 0.000 1.059 47 L CA 0.155 54.941 54.840 -0.090 0.000 0.835 47 L CB 0.332 42.276 42.059 -0.191 0.000 1.076 47 L HN 0.450 nan 8.230 nan 0.000 0.481 48 I N -0.643 119.962 120.570 0.058 0.000 2.607 48 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 48 I C -1.379 174.846 176.117 0.179 0.000 1.129 48 I CA -0.672 60.683 61.300 0.092 0.000 1.042 48 I CB 2.321 40.401 38.000 0.132 0.000 1.242 48 I HN -0.073 nan 8.210 nan 0.000 0.421 49 Y N 2.625 123.039 120.300 0.190 0.000 2.549 49 Y HA 0.642 5.192 4.550 -0.001 0.000 0.339 49 Y C 0.487 176.598 175.900 0.351 0.000 1.053 49 Y CA -1.965 56.266 58.100 0.217 0.000 1.105 49 Y CB 0.961 39.503 38.460 0.137 0.000 1.258 49 Y HN 0.613 nan 8.280 nan 0.000 0.478 50 S N 0.045 116.022 115.700 0.462 0.000 3.254 50 S HA -0.111 4.359 4.470 -0.001 0.000 0.327 50 S C 1.055 175.856 174.600 0.334 0.000 0.892 50 S CA 0.586 59.016 58.200 0.383 0.000 1.357 50 S CB -2.172 61.318 63.200 0.482 0.000 1.022 50 S HN 2.544 nan 8.310 nan 0.000 0.524 51 A N 1.121 124.086 122.820 0.242 0.000 4.060 51 A HA -0.343 3.977 4.320 -0.001 0.000 0.243 51 A C 1.866 179.566 177.584 0.192 0.000 0.516 51 A CA 2.728 54.937 52.037 0.287 0.000 1.110 51 A CB -2.363 16.831 19.000 0.324 0.000 1.256 51 A HN 2.584 nan 8.150 nan 0.000 0.644 52 S N -3.421 112.290 115.700 0.017 0.000 2.760 52 S HA 0.527 4.997 4.470 -0.001 0.000 0.263 52 S C -0.058 174.364 174.600 -0.298 0.000 1.007 52 S CA 0.205 58.305 58.200 -0.166 0.000 1.358 52 S CB -0.207 62.822 63.200 -0.284 0.000 1.228 52 S HN 0.724 nan 8.310 nan 0.000 0.684 53 F N 2.643 122.451 119.950 -0.237 0.000 2.404 53 F HA 0.549 5.075 4.527 -0.001 0.000 0.345 53 F C 0.501 176.017 175.800 -0.474 0.000 1.110 53 F CA -0.968 56.789 58.000 -0.404 0.000 1.130 53 F CB 0.811 39.395 39.000 -0.694 0.000 1.129 53 F HN 0.071 nan 8.300 nan 0.000 0.500 54 L N 2.359 123.540 121.223 -0.071 0.000 2.417 54 L HA 0.204 4.544 4.340 -0.001 0.000 0.268 54 L C 0.277 177.180 176.870 0.054 0.000 1.158 54 L CA -0.498 54.332 54.840 -0.018 0.000 0.819 54 L CB 1.102 43.190 42.059 0.048 0.000 1.112 54 L HN 0.574 nan 8.230 nan 0.000 0.458 55 E N 1.592 121.880 120.200 0.148 0.000 2.354 55 E HA 0.063 4.413 4.350 -0.001 0.000 0.269 55 E C -0.577 176.121 176.600 0.164 0.000 1.036 55 E CA -0.176 56.388 56.400 0.274 0.000 0.876 55 E CB 0.901 30.725 29.700 0.207 0.000 1.009 55 E HN 0.428 nan 8.360 nan 0.000 0.416 56 S N 3.148 118.949 115.700 0.168 0.000 2.629 56 S HA 0.340 4.809 4.470 -0.001 0.000 0.302 56 S C 1.059 175.709 174.600 0.083 0.000 1.244 56 S CA 0.555 58.821 58.200 0.111 0.000 1.098 56 S CB -0.003 63.252 63.200 0.092 0.000 0.858 56 S HN 0.880 nan 8.310 nan 0.000 0.502 57 G N 1.870 110.716 108.800 0.076 0.000 2.176 57 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 57 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 57 G C 0.064 175.009 174.900 0.075 0.000 0.986 57 G CA -0.187 44.953 45.100 0.067 0.000 0.643 57 G HN 0.703 nan 8.290 nan 0.000 0.522 58 V N 2.466 122.430 119.914 0.082 0.000 2.546 58 V HA 0.471 4.590 4.120 -0.001 0.000 0.284 58 V C -1.239 174.947 176.094 0.153 0.000 1.050 58 V CA -1.303 61.054 62.300 0.095 0.000 0.981 58 V CB 1.346 33.192 31.823 0.038 0.000 0.990 58 V HN 0.167 nan 8.190 nan 0.000 0.474 59 P HA 0.034 nan 4.420 nan 0.000 0.266 59 P C 0.864 178.275 177.300 0.184 0.000 1.193 59 P CA 0.089 63.306 63.100 0.195 0.000 0.770 59 P CB 0.420 32.247 31.700 0.213 0.000 0.836 60 S N 2.732 118.488 115.700 0.094 0.000 2.465 60 S HA -0.230 4.239 4.470 -0.001 0.000 0.241 60 S C 1.407 176.020 174.600 0.022 0.000 1.000 60 S CA 0.868 59.103 58.200 0.058 0.000 0.964 60 S CB -0.780 62.435 63.200 0.025 0.000 0.763 60 S HN 0.606 nan 8.310 nan 0.000 0.512 61 R N -0.157 120.325 120.500 -0.030 0.000 2.339 61 R HA 0.240 4.579 4.340 -0.001 0.000 0.199 61 R C -0.550 175.571 176.300 -0.298 0.000 1.018 61 R CA 0.186 56.177 56.100 -0.181 0.000 1.036 61 R CB -0.530 29.603 30.300 -0.278 0.000 0.899 61 R HN 0.393 nan 8.270 nan 0.000 0.473 62 F N 0.055 119.975 119.950 -0.049 0.000 2.458 62 F HA 0.528 5.055 4.527 -0.001 0.000 0.330 62 F C 0.169 175.911 175.800 -0.098 0.000 1.082 62 F CA -0.666 57.282 58.000 -0.086 0.000 0.995 62 F CB 2.307 41.276 39.000 -0.052 0.000 1.170 62 F HN -0.138 nan 8.300 nan 0.000 0.478 63 S N 0.032 115.752 115.700 0.034 0.000 2.550 63 S HA 0.780 5.249 4.470 -0.001 0.000 0.270 63 S C -0.604 173.930 174.600 -0.111 0.000 1.145 63 S CA -0.865 57.311 58.200 -0.041 0.000 0.852 63 S CB 2.069 65.229 63.200 -0.066 0.000 1.119 63 S HN 0.955 nan 8.310 nan 0.000 0.465 64 G N 0.757 109.497 108.800 -0.100 0.000 2.605 64 G HA2 0.780 4.739 3.960 -0.001 0.000 0.296 64 G HA3 0.780 4.739 3.960 -0.001 0.000 0.296 64 G C -1.363 173.512 174.900 -0.041 0.000 1.304 64 G CA -0.680 44.358 45.100 -0.103 0.000 0.941 64 G HN 0.765 nan 8.290 nan 0.000 0.475 65 S N -0.742 114.971 115.700 0.021 0.000 2.550 65 S HA 0.668 5.137 4.470 -0.001 0.000 0.270 65 S C -0.946 173.642 174.600 -0.020 0.000 1.145 65 S CA -0.933 57.255 58.200 -0.022 0.000 0.852 65 S CB 2.406 65.565 63.200 -0.069 0.000 1.119 65 S HN 0.746 nan 8.310 nan 0.000 0.465 66 R N 0.862 121.289 120.500 -0.121 0.000 2.534 66 R HA 0.647 4.986 4.340 -0.001 0.000 0.301 66 R C -1.421 174.701 176.300 -0.297 0.000 0.961 66 R CA -0.284 55.607 56.100 -0.349 0.000 0.871 66 R CB 1.691 31.816 30.300 -0.291 0.000 1.170 66 R HN 0.691 nan 8.270 nan 0.000 0.446 67 S N 3.066 118.549 115.700 -0.362 0.000 2.745 67 S HA 0.491 4.960 4.470 -0.001 0.000 0.283 67 S C 0.438 174.880 174.600 -0.263 0.000 1.170 67 S CA 0.474 58.532 58.200 -0.237 0.000 1.119 67 S CB 0.825 63.931 63.200 -0.157 0.000 1.035 67 S HN 1.035 nan 8.310 nan 0.000 0.483 68 G N 4.097 112.768 108.800 -0.215 0.000 2.602 68 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.310 68 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.310 68 G C 0.723 175.491 174.900 -0.220 0.000 1.183 68 G CA 1.026 46.028 45.100 -0.163 0.000 0.979 68 G HN 1.721 nan 8.290 nan 0.000 0.545 69 T N -1.465 113.000 114.554 -0.148 0.000 3.243 69 T HA 0.512 4.861 4.350 -0.001 0.000 0.264 69 T C -0.272 174.390 174.700 -0.062 0.000 1.000 69 T CA 0.639 62.712 62.100 -0.045 0.000 0.901 69 T CB 0.343 69.243 68.868 0.054 0.000 1.083 69 T HN 0.477 nan 8.240 nan 0.000 0.559 70 D N 1.059 121.274 120.400 -0.309 0.000 2.375 70 D HA 0.505 5.145 4.640 -0.001 0.000 0.247 70 D C -1.141 174.928 176.300 -0.384 0.000 1.061 70 D CA -0.337 53.578 54.000 -0.142 0.000 0.834 70 D CB 1.699 42.455 40.800 -0.074 0.000 1.247 70 D HN 0.202 nan 8.370 nan 0.000 0.489 71 F N 0.286 120.312 119.950 0.128 0.000 2.551 71 F HA 0.379 4.906 4.527 -0.001 0.000 0.316 71 F C 0.434 176.425 175.800 0.319 0.000 1.089 71 F CA -0.515 57.617 58.000 0.219 0.000 0.915 71 F CB 2.324 41.473 39.000 0.248 0.000 1.186 71 F HN -0.068 nan 8.300 nan 0.000 0.456 72 T N 4.143 118.877 114.554 0.300 0.000 2.848 72 T HA 0.474 4.823 4.350 -0.001 0.000 0.285 72 T C -1.077 173.442 174.700 -0.302 0.000 0.995 72 T CA -0.584 61.542 62.100 0.044 0.000 0.970 72 T CB 1.611 70.458 68.868 -0.036 0.000 0.976 72 T HN 0.451 nan 8.240 nan 0.000 0.441 73 L N 3.928 124.713 121.223 -0.730 0.000 2.317 73 L HA 0.747 5.087 4.340 -0.001 0.000 0.281 73 L C -0.216 176.386 176.870 -0.447 0.000 1.024 73 L CA -0.450 53.858 54.840 -0.887 0.000 0.810 73 L CB 1.509 42.724 42.059 -1.407 0.000 1.240 73 L HN 0.919 nan 8.230 nan 0.000 0.427 74 T N 2.102 116.478 114.554 -0.297 0.000 2.893 74 T HA 0.611 4.960 4.350 -0.001 0.000 0.293 74 T C -0.553 174.011 174.700 -0.228 0.000 1.027 74 T CA -0.629 61.335 62.100 -0.227 0.000 0.988 74 T CB 1.706 70.473 68.868 -0.168 0.000 1.043 74 T HN 0.395 nan 8.240 nan 0.000 0.461 75 I N 3.345 123.747 120.570 -0.279 0.000 2.354 75 I HA 0.239 4.408 4.170 -0.001 0.000 0.286 75 I C 1.627 177.572 176.117 -0.287 0.000 1.007 75 I CA -0.901 60.146 61.300 -0.421 0.000 1.167 75 I CB 1.835 39.525 38.000 -0.518 0.000 1.320 75 I HN 0.950 nan 8.210 nan 0.000 0.458 76 S N 3.149 118.703 115.700 -0.244 0.000 2.356 76 S HA -0.131 4.339 4.470 -0.001 0.000 0.223 76 S C 1.077 175.588 174.600 -0.148 0.000 1.032 76 S CA 0.853 58.954 58.200 -0.166 0.000 1.005 76 S CB -0.058 63.062 63.200 -0.134 0.000 0.867 76 S HN 0.617 nan 8.310 nan 0.000 0.449 77 S N 1.241 116.840 115.700 -0.168 0.000 2.653 77 S HA 0.491 4.960 4.470 -0.001 0.000 0.272 77 S C -0.701 173.809 174.600 -0.151 0.000 1.221 77 S CA -0.919 57.204 58.200 -0.128 0.000 1.149 77 S CB 0.457 63.597 63.200 -0.100 0.000 1.029 77 S HN 0.446 nan 8.310 nan 0.000 0.481 78 L N 5.325 126.470 121.223 -0.131 0.000 2.654 78 L HA 0.281 4.620 4.340 -0.001 0.000 0.271 78 L C 0.282 177.114 176.870 -0.064 0.000 1.169 78 L CA 0.934 55.709 54.840 -0.109 0.000 0.947 78 L CB 0.107 42.127 42.059 -0.066 0.000 1.232 78 L HN 0.640 nan 8.230 nan 0.000 0.486 79 Q N 7.579 127.348 119.800 -0.051 0.000 2.354 79 Q HA 0.243 4.583 4.340 -0.001 0.000 0.244 79 Q C -1.539 174.478 176.000 0.029 0.000 0.969 79 Q CA -1.792 54.006 55.803 -0.009 0.000 0.885 79 Q CB 0.582 29.326 28.738 0.009 0.000 1.241 79 Q HN 0.495 nan 8.270 nan 0.000 0.461 80 P HA -0.166 nan 4.420 nan 0.000 0.226 80 P C 0.508 177.861 177.300 0.088 0.000 1.146 80 P CA 1.216 64.332 63.100 0.027 0.000 0.773 80 P CB 0.387 32.078 31.700 -0.016 0.000 0.772 81 E N -0.376 119.893 120.200 0.116 0.000 2.444 81 E HA 0.003 4.352 4.350 -0.001 0.000 0.191 81 E C 0.078 176.812 176.600 0.224 0.000 1.041 81 E CA 0.084 56.583 56.400 0.166 0.000 0.883 81 E CB -0.431 29.345 29.700 0.127 0.000 1.024 81 E HN 0.146 nan 8.360 nan 0.000 0.470 82 D N 0.990 121.544 120.400 0.256 0.000 2.340 82 D HA 0.020 4.660 4.640 -0.001 0.000 0.217 82 D C -0.022 176.512 176.300 0.390 0.000 1.081 82 D CA -0.262 53.956 54.000 0.363 0.000 0.842 82 D CB -0.369 40.633 40.800 0.338 0.000 0.934 82 D HN 0.161 nan 8.370 nan 0.000 0.511 83 F N 2.564 122.605 119.950 0.153 0.000 2.546 83 F HA 0.284 4.811 4.527 -0.001 0.000 0.388 83 F C 0.088 175.945 175.800 0.094 0.000 1.051 83 F CA -0.684 57.388 58.000 0.119 0.000 1.130 83 F CB -0.116 38.918 39.000 0.056 0.000 1.044 83 F HN 0.004 nan 8.300 nan 0.000 0.553 84 A N 3.904 126.668 122.820 -0.094 0.000 2.457 84 A HA 0.669 4.989 4.320 -0.001 0.000 0.305 84 A C -0.993 176.446 177.584 -0.241 0.000 1.110 84 A CA -0.697 51.134 52.037 -0.343 0.000 0.616 84 A CB 0.802 19.533 19.000 -0.449 0.000 1.371 84 A HN 0.513 nan 8.150 nan 0.000 0.525 85 T N 0.994 115.355 114.554 -0.322 0.000 2.809 85 T HA 0.622 4.971 4.350 -0.001 0.000 0.284 85 T C -1.544 172.938 174.700 -0.364 0.000 0.992 85 T CA 0.166 62.125 62.100 -0.235 0.000 0.957 85 T CB 0.293 69.033 68.868 -0.214 0.000 0.942 85 T HN 0.363 nan 8.240 nan 0.000 0.439 86 Y N 1.887 122.124 120.300 -0.106 0.000 2.361 86 Y HA 0.603 5.152 4.550 -0.001 0.000 0.332 86 Y C -0.407 175.460 175.900 -0.055 0.000 1.101 86 Y CA -0.834 57.314 58.100 0.079 0.000 1.137 86 Y CB 1.147 39.728 38.460 0.202 0.000 1.207 86 Y HN 0.568 nan 8.280 nan 0.000 0.463 87 Y N 1.104 121.686 120.300 0.470 0.000 2.477 87 Y HA 0.525 5.075 4.550 -0.001 0.000 0.347 87 Y C -0.051 175.976 175.900 0.212 0.000 0.981 87 Y CA -1.398 56.903 58.100 0.335 0.000 1.033 87 Y CB 1.501 40.160 38.460 0.331 0.000 1.245 87 Y HN 0.797 nan 8.280 nan 0.000 0.455 88 c N 1.557 120.155 118.600 -0.004 0.000 2.407 88 c HA 0.850 5.419 4.570 -0.001 0.000 0.366 88 c C -0.715 173.245 174.090 -0.216 0.000 1.213 88 c CA -0.556 55.414 56.329 -0.598 0.000 2.011 88 c CB 1.631 43.385 42.510 -1.259 0.000 2.306 88 c HN 0.885 nan 8.230 nan 0.000 0.527 89 Q N 1.173 120.745 119.800 -0.381 0.000 2.284 89 Q HA 0.429 4.768 4.340 -0.001 0.000 0.269 89 Q C -1.685 174.066 176.000 -0.414 0.000 1.026 89 Q CA -0.040 55.503 55.803 -0.432 0.000 0.831 89 Q CB 2.209 30.716 28.738 -0.386 0.000 1.322 89 Q HN 0.955 nan 8.270 nan 0.000 0.419 90 Q N 1.665 121.235 119.800 -0.384 0.000 2.271 90 Q HA 0.343 4.683 4.340 -0.001 0.000 0.258 90 Q C -0.600 175.299 176.000 -0.168 0.000 0.936 90 Q CA -0.191 55.412 55.803 -0.334 0.000 0.909 90 Q CB 0.829 29.415 28.738 -0.254 0.000 1.253 90 Q HN 0.751 nan 8.270 nan 0.000 0.440 91 H N 0.290 119.301 119.070 -0.099 0.000 2.486 91 H HA 0.210 4.766 4.556 -0.001 0.000 0.284 91 H C 0.046 175.381 175.328 0.012 0.000 1.103 91 H CA -0.590 55.423 56.048 -0.058 0.000 1.089 91 H CB -0.208 29.524 29.762 -0.050 0.000 1.603 91 H HN 0.720 nan 8.280 nan 0.000 0.557 92 Y N 2.607 122.871 120.300 -0.060 0.000 2.220 92 Y HA 0.002 4.551 4.550 -0.001 0.000 0.291 92 Y C 0.505 176.398 175.900 -0.011 0.000 1.129 92 Y CA 1.252 59.331 58.100 -0.036 0.000 1.161 92 Y CB 0.336 38.749 38.460 -0.078 0.000 0.997 92 Y HN 0.390 nan 8.280 nan 0.000 0.522 93 T N -2.452 112.075 114.554 -0.045 0.000 2.916 93 T HA 0.446 4.796 4.350 -0.001 0.000 0.292 93 T C -0.382 174.291 174.700 -0.045 0.000 1.055 93 T CA -0.864 61.179 62.100 -0.094 0.000 1.009 93 T CB 1.738 70.596 68.868 -0.016 0.000 1.118 93 T HN -0.075 nan 8.240 nan 0.000 0.497 94 T N 4.014 118.537 114.554 -0.051 0.000 2.806 94 T HA 0.520 4.869 4.350 -0.001 0.000 0.290 94 T C -1.922 172.766 174.700 -0.020 0.000 0.966 94 T CA -0.713 61.368 62.100 -0.032 0.000 1.060 94 T CB 0.568 69.416 68.868 -0.034 0.000 0.927 94 T HN 0.646 nan 8.240 nan 0.000 0.485 95 P HA 0.288 nan 4.420 nan 0.000 0.271 95 P C -2.918 174.368 177.300 -0.023 0.000 1.218 95 P CA -1.639 61.455 63.100 -0.010 0.000 0.780 95 P CB -0.076 31.626 31.700 0.004 0.000 0.901 96 P HA 0.050 nan 4.420 nan 0.000 0.264 96 P C -0.020 177.201 177.300 -0.132 0.000 1.193 96 P CA 0.611 63.650 63.100 -0.101 0.000 0.763 96 P CB 0.143 31.777 31.700 -0.111 0.000 0.810 97 T N 0.315 114.745 114.554 -0.207 0.000 2.924 97 T HA 0.756 5.105 4.350 -0.001 0.000 0.291 97 T C -0.776 173.732 174.700 -0.319 0.000 1.045 97 T CA -0.650 61.364 62.100 -0.144 0.000 1.015 97 T CB 0.936 69.778 68.868 -0.043 0.000 1.103 97 T HN -0.005 nan 8.240 nan 0.000 0.496 98 F N -0.236 119.696 119.950 -0.029 0.000 2.563 98 F HA 0.694 5.221 4.527 -0.001 0.000 0.316 98 F C 1.024 176.843 175.800 0.030 0.000 1.076 98 F CA -0.814 57.179 58.000 -0.011 0.000 0.921 98 F CB 1.855 40.837 39.000 -0.030 0.000 1.209 98 F HN 1.024 nan 8.300 nan 0.000 0.462 99 G N 0.590 109.533 108.800 0.239 0.000 2.634 99 G HA2 0.298 4.257 3.960 -0.001 0.000 0.255 99 G HA3 0.298 4.257 3.960 -0.001 0.000 0.255 99 G C 0.276 175.353 174.900 0.295 0.000 1.205 99 G CA -0.430 44.779 45.100 0.181 0.000 0.884 99 G HN 0.634 nan 8.290 nan 0.000 0.549 100 Q N 0.122 120.044 119.800 0.203 0.000 2.322 100 Q HA 0.280 4.620 4.340 -0.001 0.000 0.203 100 Q C 0.712 176.807 176.000 0.158 0.000 0.923 100 Q CA 0.582 56.510 55.803 0.208 0.000 0.949 100 Q CB -0.555 28.262 28.738 0.132 0.000 1.039 100 Q HN 1.801 nan 8.270 nan 0.000 0.496 101 G N 0.283 109.113 108.800 0.050 0.000 2.705 101 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 101 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 101 G C -0.932 173.923 174.900 -0.075 0.000 1.285 101 G CA -0.296 44.637 45.100 -0.277 0.000 0.800 101 G HN 0.261 nan 8.290 nan 0.000 0.611 102 T N 1.328 115.844 114.554 -0.064 0.000 3.031 102 T HA 0.494 4.843 4.350 -0.001 0.000 0.305 102 T C -0.206 174.551 174.700 0.096 0.000 0.985 102 T CA -0.626 61.516 62.100 0.070 0.000 1.008 102 T CB 1.624 70.582 68.868 0.149 0.000 1.005 102 T HN 0.786 nan 8.240 nan 0.000 0.444 103 K N 3.480 123.931 120.400 0.085 0.000 2.263 103 K HA 0.424 4.744 4.320 -0.001 0.000 0.282 103 K C -0.698 176.009 176.600 0.178 0.000 1.089 103 K CA -0.597 55.756 56.287 0.110 0.000 0.907 103 K CB 0.046 32.604 32.500 0.096 0.000 1.148 103 K HN 0.364 nan 8.250 nan 0.000 0.470 104 V N 6.661 126.722 119.914 0.245 0.000 2.372 104 V HA 0.146 4.265 4.120 -0.001 0.000 0.261 104 V C 0.101 176.392 176.094 0.328 0.000 1.055 104 V CA -0.443 62.016 62.300 0.266 0.000 0.930 104 V CB 0.250 32.273 31.823 0.333 0.000 1.031 104 V HN 0.793 nan 8.190 nan 0.000 0.479 105 E N 5.505 125.883 120.200 0.298 0.000 2.202 105 E HA 0.446 4.795 4.350 -0.001 0.000 0.272 105 E C -0.646 176.069 176.600 0.193 0.000 0.951 105 E CA -1.074 55.514 56.400 0.313 0.000 0.813 105 E CB 2.160 32.052 29.700 0.320 0.000 1.151 105 E HN 0.272 nan 8.360 nan 0.000 0.398 106 I N 1.764 122.392 120.570 0.097 0.000 2.517 106 I HA 0.049 4.219 4.170 -0.001 0.000 0.285 106 I C 0.917 177.030 176.117 -0.007 0.000 1.106 106 I CA -0.003 61.304 61.300 0.013 0.000 1.402 106 I CB -0.369 37.582 38.000 -0.083 0.000 1.399 106 I HN 0.429 nan 8.210 nan 0.000 0.535 107 K N 7.297 127.702 120.400 0.008 0.000 2.270 107 K HA 0.414 4.733 4.320 -0.001 0.000 0.276 107 K C -0.101 176.360 176.600 -0.231 0.000 1.023 107 K CA -0.383 55.893 56.287 -0.017 0.000 0.955 107 K CB 0.928 33.469 32.500 0.069 0.000 0.975 107 K HN 0.746 nan 8.250 nan 0.000 0.471 108 R N -0.046 120.145 120.500 -0.514 0.000 2.766 108 R HA 0.269 4.609 4.340 -0.001 0.000 0.270 108 R C -1.218 174.878 176.300 -0.340 0.000 1.035 108 R CA -0.875 54.956 56.100 -0.448 0.000 0.911 108 R CB 0.062 30.035 30.300 -0.544 0.000 1.243 108 R HN 0.543 nan 8.270 nan 0.000 0.460 109 T N -0.846 113.618 114.554 -0.150 0.000 2.919 109 T HA 0.291 4.641 4.350 -0.001 0.000 0.302 109 T C 0.415 175.191 174.700 0.127 0.000 1.031 109 T CA -0.784 61.320 62.100 0.006 0.000 1.127 109 T CB 0.817 69.688 68.868 0.005 0.000 0.952 109 T HN 0.380 nan 8.240 nan 0.000 0.540 110 V N 3.005 123.048 119.914 0.216 0.000 2.452 110 V HA 0.359 4.479 4.120 -0.001 0.000 0.286 110 V C 0.956 177.206 176.094 0.259 0.000 0.995 110 V CA 0.139 62.624 62.300 0.308 0.000 1.116 110 V CB -1.183 30.762 31.823 0.202 0.000 0.954 110 V HN 1.190 nan 8.190 nan 0.000 0.473 111 A N 5.354 128.370 122.820 0.327 0.000 2.324 111 A HA 0.872 5.192 4.320 -0.001 0.000 0.330 111 A C 0.309 178.059 177.584 0.277 0.000 1.165 111 A CA -0.200 51.984 52.037 0.245 0.000 0.813 111 A CB 1.194 20.312 19.000 0.196 0.000 1.197 111 A HN 1.180 nan 8.150 nan 0.000 0.484 112 A N 3.052 125.980 122.820 0.181 0.000 2.340 112 A HA 0.680 4.999 4.320 -0.001 0.000 0.268 112 A C -2.325 175.262 177.584 0.006 0.000 1.100 112 A CA -1.528 50.576 52.037 0.112 0.000 0.803 112 A CB -0.241 18.805 19.000 0.076 0.000 1.043 112 A HN 0.640 nan 8.150 nan 0.000 0.488 113 P HA 0.135 nan 4.420 nan 0.000 0.271 113 P C -0.458 176.805 177.300 -0.060 0.000 1.220 113 P CA 0.061 63.102 63.100 -0.097 0.000 0.768 113 P CB 0.749 32.196 31.700 -0.421 0.000 0.848 114 S N 1.655 117.357 115.700 0.002 0.000 2.565 114 S HA 0.295 4.765 4.470 -0.001 0.000 0.276 114 S C 0.341 174.742 174.600 -0.331 0.000 1.326 114 S CA -0.627 57.468 58.200 -0.175 0.000 1.045 114 S CB 0.676 63.798 63.200 -0.129 0.000 0.918 114 S HN 0.274 nan 8.310 nan 0.000 0.505 115 V N 3.383 122.984 119.914 -0.523 0.000 2.417 115 V HA 0.486 4.605 4.120 -0.001 0.000 0.291 115 V C -1.059 174.623 176.094 -0.687 0.000 1.024 115 V CA -0.552 61.500 62.300 -0.413 0.000 0.861 115 V CB 0.716 32.374 31.823 -0.275 0.000 0.985 115 V HN 0.762 nan 8.190 nan 0.000 0.436 116 F N 5.053 124.911 119.950 -0.153 0.000 2.467 116 F HA 0.621 5.148 4.527 -0.001 0.000 0.336 116 F C 0.024 175.585 175.800 -0.398 0.000 1.123 116 F CA -0.483 57.328 58.000 -0.314 0.000 0.964 116 F CB 1.639 40.406 39.000 -0.388 0.000 1.136 116 F HN 0.306 nan 8.300 nan 0.000 0.447 117 I N 3.262 123.707 120.570 -0.209 0.000 2.607 117 I HA 0.587 4.757 4.170 -0.001 0.000 0.305 117 I C -1.580 174.427 176.117 -0.184 0.000 0.995 117 I CA -0.802 60.470 61.300 -0.047 0.000 1.148 117 I CB 1.433 39.540 38.000 0.177 0.000 1.323 117 I HN 0.431 nan 8.210 nan 0.000 0.461 118 F N 6.850 126.945 119.950 0.242 0.000 2.612 118 F HA 0.454 4.981 4.527 -0.001 0.000 0.332 118 F C -2.153 173.629 175.800 -0.029 0.000 1.167 118 F CA -1.956 56.090 58.000 0.076 0.000 0.970 118 F CB 1.205 40.242 39.000 0.062 0.000 1.234 118 F HN 0.263 nan 8.300 nan 0.000 0.453 119 P HA 0.113 nan 4.420 nan 0.000 0.271 119 P C -2.569 174.623 177.300 -0.180 0.000 1.244 119 P CA -1.000 61.807 63.100 -0.488 0.000 0.793 119 P CB 0.033 31.086 31.700 -1.079 0.000 0.984 120 P HA 0.040 nan 4.420 nan 0.000 0.275 120 P C -0.055 177.126 177.300 -0.197 0.000 1.228 120 P CA 0.003 62.957 63.100 -0.243 0.000 0.786 120 P CB 0.289 31.724 31.700 -0.443 0.000 0.927 121 S N 0.856 116.465 115.700 -0.153 0.000 2.564 121 S HA 0.081 4.551 4.470 -0.001 0.000 0.278 121 S C 0.927 175.458 174.600 -0.115 0.000 1.333 121 S CA -0.488 57.643 58.200 -0.115 0.000 1.048 121 S CB 0.470 63.610 63.200 -0.099 0.000 0.900 121 S HN 0.404 nan 8.310 nan 0.000 0.505 122 D N 1.771 122.121 120.400 -0.083 0.000 2.149 122 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 122 D C 2.017 178.279 176.300 -0.062 0.000 0.990 122 D CA 1.626 55.586 54.000 -0.066 0.000 0.839 122 D CB 0.003 40.778 40.800 -0.042 0.000 0.948 122 D HN 0.887 nan 8.370 nan 0.000 0.460 123 E N 1.127 121.291 120.200 -0.059 0.000 2.153 123 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 123 E C 1.990 178.554 176.600 -0.061 0.000 0.988 123 E CA 0.725 57.093 56.400 -0.052 0.000 0.811 123 E CB -0.555 29.117 29.700 -0.048 0.000 0.746 123 E HN 0.393 nan 8.360 nan 0.000 0.466 124 Q N 0.309 120.061 119.800 -0.080 0.000 2.079 124 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 124 Q C 2.219 178.162 176.000 -0.094 0.000 0.974 124 Q CA 0.731 56.481 55.803 -0.089 0.000 0.840 124 Q CB 0.011 28.682 28.738 -0.113 0.000 0.898 124 Q HN 0.195 nan 8.270 nan 0.000 0.430 125 L N 1.198 122.353 121.223 -0.113 0.000 2.261 125 L HA -0.171 4.169 4.340 -0.001 0.000 0.216 125 L C 1.907 178.741 176.870 -0.060 0.000 1.114 125 L CA 1.678 56.452 54.840 -0.110 0.000 0.777 125 L CB -0.264 41.721 42.059 -0.124 0.000 0.910 125 L HN 0.121 nan 8.230 nan 0.000 0.440 126 K N -1.113 119.259 120.400 -0.048 0.000 2.097 126 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 126 K C 1.927 178.511 176.600 -0.027 0.000 1.050 126 K CA 1.401 57.670 56.287 -0.030 0.000 0.938 126 K CB -0.228 32.256 32.500 -0.027 0.000 0.718 126 K HN 0.440 nan 8.250 nan 0.000 0.442 127 S N 0.013 115.693 115.700 -0.035 0.000 2.660 127 S HA 0.042 4.511 4.470 -0.001 0.000 0.228 127 S C 1.146 175.730 174.600 -0.027 0.000 0.966 127 S CA 0.422 58.604 58.200 -0.030 0.000 0.940 127 S CB -0.248 62.932 63.200 -0.034 0.000 0.773 127 S HN 0.437 nan 8.310 nan 0.000 0.535 128 G N 0.034 108.817 108.800 -0.028 0.000 2.225 128 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.264 128 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.264 128 G C 0.006 174.892 174.900 -0.024 0.000 1.060 128 G CA 0.184 45.273 45.100 -0.018 0.000 0.833 128 G HN 0.776 nan 8.290 nan 0.000 0.498 129 T N -0.961 113.562 114.554 -0.051 0.000 2.894 129 T HA 0.793 5.143 4.350 -0.001 0.000 0.309 129 T C -0.430 174.190 174.700 -0.133 0.000 1.208 129 T CA 0.204 62.265 62.100 -0.065 0.000 1.016 129 T CB 2.158 70.995 68.868 -0.052 0.000 1.192 129 T HN 1.647 nan 8.240 nan 0.000 0.491 130 A N 1.390 124.110 122.820 -0.166 0.000 2.411 130 A HA 0.698 5.018 4.320 -0.001 0.000 0.285 130 A C -0.295 177.166 177.584 -0.204 0.000 1.129 130 A CA -0.654 51.189 52.037 -0.323 0.000 0.736 130 A CB 1.098 19.723 19.000 -0.626 0.000 1.186 130 A HN 0.590 nan 8.150 nan 0.000 0.445 131 S N 1.925 117.520 115.700 -0.175 0.000 2.512 131 S HA 0.357 4.827 4.470 -0.001 0.000 0.291 131 S C 0.169 174.730 174.600 -0.064 0.000 1.151 131 S CA -0.342 57.794 58.200 -0.105 0.000 1.120 131 S CB 0.294 63.451 63.200 -0.071 0.000 1.029 131 S HN 0.592 nan 8.310 nan 0.000 0.485 132 V N 4.013 123.899 119.914 -0.047 0.000 2.655 132 V HA 0.246 4.365 4.120 -0.001 0.000 0.300 132 V C 0.307 176.524 176.094 0.205 0.000 1.044 132 V CA -0.139 62.227 62.300 0.111 0.000 1.095 132 V CB 1.034 32.925 31.823 0.113 0.000 0.952 132 V HN 0.495 nan 8.190 nan 0.000 0.485 133 V N 3.906 124.067 119.914 0.412 0.000 2.656 133 V HA 0.399 4.519 4.120 -0.001 0.000 0.307 133 V C -0.391 176.079 176.094 0.627 0.000 1.051 133 V CA -0.528 62.059 62.300 0.478 0.000 0.893 133 V CB 1.970 34.004 31.823 0.352 0.000 0.999 133 V HN 1.010 nan 8.190 nan 0.000 0.426 134 c N 6.611 125.544 118.600 0.556 0.000 2.340 134 c HA 0.625 5.194 4.570 -0.001 0.000 0.323 134 c C -0.498 173.750 174.090 0.263 0.000 1.260 134 c CA -0.590 55.916 56.329 0.296 0.000 1.464 134 c CB 0.175 42.678 42.510 -0.011 0.000 2.156 134 c HN 0.894 nan 8.230 nan 0.000 0.476 135 L N 6.251 127.632 121.223 0.264 0.000 2.295 135 L HA 0.653 4.992 4.340 -0.001 0.000 0.285 135 L C -1.338 175.676 176.870 0.240 0.000 1.035 135 L CA -0.464 54.563 54.840 0.313 0.000 0.806 135 L CB 1.493 43.824 42.059 0.454 0.000 1.214 135 L HN 0.648 nan 8.230 nan 0.000 0.426 136 L N 5.194 126.545 121.223 0.213 0.000 2.316 136 L HA 0.416 4.756 4.340 -0.001 0.000 0.280 136 L C -0.261 176.806 176.870 0.328 0.000 1.006 136 L CA -0.076 54.839 54.840 0.126 0.000 0.836 136 L CB 1.413 43.407 42.059 -0.109 0.000 1.221 136 L HN 0.555 nan 8.230 nan 0.000 0.418 137 N N 1.954 120.867 118.700 0.354 0.000 2.466 137 N HA 0.315 5.055 4.740 -0.001 0.000 0.294 137 N C -0.333 175.382 175.510 0.341 0.000 1.129 137 N CA -0.374 52.895 53.050 0.366 0.000 0.931 137 N CB 0.876 39.618 38.487 0.426 0.000 1.193 137 N HN 0.370 nan 8.380 nan 0.000 0.500 138 N N 1.490 120.332 118.700 0.237 0.000 2.837 138 N HA -0.240 4.499 4.740 -0.001 0.000 0.293 138 N C -1.134 174.489 175.510 0.188 0.000 1.035 138 N CA 0.948 54.085 53.050 0.144 0.000 0.831 138 N CB -1.200 37.349 38.487 0.103 0.000 0.957 138 N HN 0.424 nan 8.380 nan 0.000 0.594 139 F N -0.755 119.234 119.950 0.064 0.000 2.639 139 F HA 0.841 5.367 4.527 -0.001 0.000 0.339 139 F C -0.611 175.309 175.800 0.199 0.000 1.071 139 F CA -1.450 56.552 58.000 0.004 0.000 0.994 139 F CB 1.361 40.181 39.000 -0.301 0.000 1.341 139 F HN 0.059 nan 8.300 nan 0.000 0.498 140 Y N 1.238 121.705 120.300 0.280 0.000 2.465 140 Y HA 0.430 4.979 4.550 -0.001 0.000 0.323 140 Y C -3.100 173.108 175.900 0.513 0.000 1.191 140 Y CA -2.000 56.279 58.100 0.298 0.000 1.082 140 Y CB 2.137 40.698 38.460 0.169 0.000 1.334 140 Y HN 0.573 nan 8.280 nan 0.000 0.449 141 P HA 0.204 nan 4.420 nan 0.000 0.276 141 P C 0.128 177.296 177.300 -0.221 0.000 1.261 141 P CA -0.126 62.524 63.100 -0.751 0.000 0.800 141 P CB 1.336 32.773 31.700 -0.437 0.000 1.066 142 R N 0.172 120.340 120.500 -0.553 0.000 2.154 142 R HA -0.133 4.207 4.340 -0.001 0.000 0.248 142 R C 0.840 177.132 176.300 -0.013 0.000 1.155 142 R CA 1.306 57.059 56.100 -0.578 0.000 0.979 142 R CB -0.087 29.702 30.300 -0.852 0.000 0.869 142 R HN 0.580 nan 8.270 nan 0.000 0.452 143 E N 0.406 120.609 120.200 0.004 0.000 2.313 143 E HA 0.420 4.769 4.350 -0.001 0.000 0.276 143 E C -0.991 175.675 176.600 0.109 0.000 1.031 143 E CA -0.094 56.328 56.400 0.036 0.000 0.857 143 E CB 1.599 31.282 29.700 -0.028 0.000 1.040 143 E HN 0.263 nan 8.360 nan 0.000 0.408 144 A N 2.737 125.582 122.820 0.041 0.000 2.604 144 A HA 0.548 4.868 4.320 -0.001 0.000 0.295 144 A C -1.149 176.401 177.584 -0.057 0.000 1.067 144 A CA -0.953 51.062 52.037 -0.036 0.000 0.683 144 A CB 1.544 20.376 19.000 -0.280 0.000 1.281 144 A HN 0.477 nan 8.150 nan 0.000 0.407 145 K N 1.294 121.646 120.400 -0.079 0.000 2.483 145 K HA 0.557 4.876 4.320 -0.001 0.000 0.256 145 K C -1.438 175.100 176.600 -0.104 0.000 0.961 145 K CA -0.427 55.818 56.287 -0.069 0.000 0.873 145 K CB 1.912 34.378 32.500 -0.056 0.000 1.107 145 K HN 0.438 nan 8.250 nan 0.000 0.432 146 V N 4.358 124.214 119.914 -0.097 0.000 2.311 146 V HA 0.248 4.368 4.120 -0.001 0.000 0.275 146 V C -0.281 175.727 176.094 -0.144 0.000 1.022 146 V CA -0.748 61.455 62.300 -0.161 0.000 0.830 146 V CB 1.123 32.856 31.823 -0.150 0.000 1.012 146 V HN 0.695 nan 8.190 nan 0.000 0.452 147 Q N 3.103 122.792 119.800 -0.186 0.000 2.309 147 Q HA 0.465 4.805 4.340 -0.001 0.000 0.264 147 Q C -1.429 174.459 176.000 -0.187 0.000 1.008 147 Q CA -0.526 55.215 55.803 -0.104 0.000 0.853 147 Q CB 2.693 31.395 28.738 -0.060 0.000 1.314 147 Q HN 0.707 nan 8.270 nan 0.000 0.448 148 W N 1.902 123.192 121.300 -0.016 0.000 2.469 148 W HA 0.420 5.079 4.660 -0.001 0.000 0.320 148 W C -0.264 176.222 176.519 -0.056 0.000 1.086 148 W CA -0.429 56.905 57.345 -0.019 0.000 1.211 148 W CB 1.331 30.800 29.460 0.014 0.000 1.298 148 W HN 0.244 nan 8.180 nan 0.000 0.525 149 K N 2.554 123.059 120.400 0.175 0.000 2.541 149 K HA 0.520 4.839 4.320 -0.001 0.000 0.250 149 K C -1.487 175.077 176.600 -0.060 0.000 0.950 149 K CA -0.948 55.347 56.287 0.013 0.000 0.805 149 K CB 2.353 34.823 32.500 -0.050 0.000 1.166 149 K HN 0.122 nan 8.250 nan 0.000 0.430 150 V N 3.333 123.139 119.914 -0.180 0.000 2.313 150 V HA 0.127 4.246 4.120 -0.001 0.000 0.278 150 V C -0.169 175.698 176.094 -0.377 0.000 1.017 150 V CA -0.557 61.492 62.300 -0.420 0.000 0.823 150 V CB 0.914 32.419 31.823 -0.532 0.000 1.010 150 V HN 0.881 nan 8.190 nan 0.000 0.443 151 D N 4.735 124.946 120.400 -0.314 0.000 2.723 151 D HA -0.203 4.437 4.640 -0.001 0.000 0.236 151 D C 1.094 177.315 176.300 -0.131 0.000 1.138 151 D CA 1.165 55.051 54.000 -0.190 0.000 0.676 151 D CB -0.737 39.984 40.800 -0.132 0.000 1.069 151 D HN 0.897 nan 8.370 nan 0.000 0.430 152 N N -2.923 115.701 118.700 -0.128 0.000 2.924 152 N HA -0.240 4.499 4.740 -0.001 0.000 0.210 152 N C 0.411 175.871 175.510 -0.083 0.000 0.902 152 N CA 1.542 54.537 53.050 -0.092 0.000 1.061 152 N CB -1.251 37.195 38.487 -0.069 0.000 0.985 152 N HN 0.530 nan 8.380 nan 0.000 0.600 153 A N 2.113 124.872 122.820 -0.103 0.000 2.395 153 A HA 0.359 4.678 4.320 -0.001 0.000 0.286 153 A C 0.622 178.159 177.584 -0.078 0.000 1.193 153 A CA -0.130 51.855 52.037 -0.088 0.000 0.852 153 A CB 0.208 19.144 19.000 -0.107 0.000 1.118 153 A HN 0.298 nan 8.150 nan 0.000 0.524 154 L N 4.022 125.222 121.223 -0.040 0.000 2.433 154 L HA 0.132 4.472 4.340 -0.001 0.000 0.275 154 L C -0.201 176.674 176.870 0.008 0.000 1.128 154 L CA 0.240 55.077 54.840 -0.005 0.000 0.875 154 L CB 0.411 42.467 42.059 -0.006 0.000 1.171 154 L HN 0.681 nan 8.230 nan 0.000 0.463 155 Q N 3.484 123.309 119.800 0.042 0.000 2.327 155 Q HA 0.178 4.518 4.340 -0.001 0.000 0.254 155 Q C -0.191 175.846 176.000 0.061 0.000 0.952 155 Q CA 0.019 55.849 55.803 0.045 0.000 0.884 155 Q CB 1.438 30.218 28.738 0.070 0.000 1.224 155 Q HN 0.681 nan 8.270 nan 0.000 0.422 156 S N 0.071 115.792 115.700 0.035 0.000 2.532 156 S HA 0.562 5.031 4.470 -0.001 0.000 0.301 156 S C 0.354 174.970 174.600 0.028 0.000 1.083 156 S CA 0.082 58.303 58.200 0.036 0.000 1.025 156 S CB 1.053 64.267 63.200 0.023 0.000 1.056 156 S HN 0.864 nan 8.310 nan 0.000 0.494 157 G N 3.513 112.333 108.800 0.033 0.000 2.318 157 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.272 157 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.272 157 G C 0.153 175.058 174.900 0.009 0.000 0.845 157 G CA 1.048 46.163 45.100 0.025 0.000 1.153 157 G HN 1.032 nan 8.290 nan 0.000 0.460 158 N N -1.627 117.069 118.700 -0.007 0.000 2.036 158 N HA 0.180 4.919 4.740 -0.001 0.000 0.228 158 N C 0.388 175.856 175.510 -0.070 0.000 1.368 158 N CA 0.353 53.381 53.050 -0.036 0.000 0.846 158 N CB 0.513 38.969 38.487 -0.051 0.000 1.145 158 N HN 0.417 nan 8.380 nan 0.000 0.502 159 S N 0.339 116.019 115.700 -0.035 0.000 2.489 159 S HA 0.469 4.939 4.470 -0.001 0.000 0.291 159 S C -0.895 173.746 174.600 0.067 0.000 1.151 159 S CA -0.342 57.860 58.200 0.004 0.000 1.082 159 S CB 1.056 64.330 63.200 0.124 0.000 1.019 159 S HN 0.185 nan 8.310 nan 0.000 0.492 160 Q N 2.398 122.252 119.800 0.090 0.000 2.331 160 Q HA 0.407 4.746 4.340 -0.001 0.000 0.272 160 Q C -1.252 174.821 176.000 0.121 0.000 1.062 160 Q CA -0.671 55.185 55.803 0.089 0.000 0.806 160 Q CB 2.524 31.298 28.738 0.060 0.000 1.312 160 Q HN 0.750 nan 8.270 nan 0.000 0.431 161 E N 0.646 120.915 120.200 0.115 0.000 2.263 161 E HA 0.663 5.013 4.350 -0.001 0.000 0.264 161 E C -1.125 175.542 176.600 0.112 0.000 0.923 161 E CA -0.668 55.810 56.400 0.130 0.000 0.802 161 E CB 2.388 32.162 29.700 0.124 0.000 1.228 161 E HN 0.286 nan 8.360 nan 0.000 0.417 162 S N 0.760 116.535 115.700 0.125 0.000 2.536 162 S HA 0.511 4.981 4.470 -0.001 0.000 0.271 162 S C -1.598 173.083 174.600 0.136 0.000 1.134 162 S CA -0.614 57.654 58.200 0.114 0.000 0.897 162 S CB 1.389 64.650 63.200 0.101 0.000 1.094 162 S HN 0.235 nan 8.310 nan 0.000 0.473 163 V N 3.010 123.003 119.914 0.131 0.000 2.656 163 V HA 0.499 4.619 4.120 -0.001 0.000 0.307 163 V C 0.581 176.770 176.094 0.159 0.000 1.051 163 V CA -0.729 61.666 62.300 0.158 0.000 0.893 163 V CB 1.978 33.887 31.823 0.144 0.000 0.999 163 V HN 0.912 nan 8.190 nan 0.000 0.426 164 T N 2.997 117.650 114.554 0.166 0.000 2.903 164 T HA 0.127 4.476 4.350 -0.001 0.000 0.314 164 T C 0.225 175.041 174.700 0.193 0.000 1.078 164 T CA 0.279 62.464 62.100 0.142 0.000 1.114 164 T CB 0.619 69.548 68.868 0.102 0.000 0.987 164 T HN 0.793 nan 8.240 nan 0.000 0.548 165 E N 1.441 121.738 120.200 0.162 0.000 2.410 165 E HA 0.080 4.430 4.350 -0.001 0.000 0.255 165 E C 0.100 176.708 176.600 0.012 0.000 1.194 165 E CA -0.027 56.507 56.400 0.222 0.000 0.955 165 E CB 0.394 30.255 29.700 0.268 0.000 0.988 165 E HN 0.557 nan 8.360 nan 0.000 0.461 166 Q N 1.462 121.125 119.800 -0.227 0.000 2.311 166 Q HA -0.020 4.319 4.340 -0.001 0.000 0.272 166 Q C -0.477 175.178 176.000 -0.576 0.000 1.012 166 Q CA -0.296 55.007 55.803 -0.834 0.000 0.891 166 Q CB 0.587 28.653 28.738 -1.120 0.000 1.201 166 Q HN 0.435 nan 8.270 nan 0.000 0.391 167 D N 1.089 121.232 120.400 -0.429 0.000 2.378 167 D HA -0.030 4.610 4.640 -0.001 0.000 0.238 167 D C 0.188 176.309 176.300 -0.298 0.000 1.180 167 D CA 0.471 54.318 54.000 -0.255 0.000 0.895 167 D CB 0.968 41.662 40.800 -0.176 0.000 1.192 167 D HN 0.616 nan 8.370 nan 0.000 0.438 168 S N 1.269 116.865 115.700 -0.173 0.000 2.526 168 S HA 0.119 4.589 4.470 -0.001 0.000 0.220 168 S C 1.477 176.019 174.600 -0.097 0.000 1.017 168 S CA -0.383 57.732 58.200 -0.141 0.000 0.930 168 S CB 0.491 63.670 63.200 -0.035 0.000 0.856 168 S HN 0.408 nan 8.310 nan 0.000 0.497 169 K N 1.792 122.141 120.400 -0.086 0.000 1.995 169 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 169 K C 0.914 177.464 176.600 -0.082 0.000 1.041 169 K CA 1.836 58.086 56.287 -0.063 0.000 0.942 169 K CB -0.042 32.430 32.500 -0.047 0.000 0.731 169 K HN 0.500 nan 8.250 nan 0.000 0.439 170 D N -1.795 118.544 120.400 -0.102 0.000 2.469 170 D HA 0.081 4.720 4.640 -0.001 0.000 0.215 170 D C -0.168 176.033 176.300 -0.164 0.000 1.154 170 D CA -0.005 53.929 54.000 -0.110 0.000 0.832 170 D CB 0.723 41.481 40.800 -0.071 0.000 1.008 170 D HN -0.004 nan 8.370 nan 0.000 0.506 171 S N -0.929 114.632 115.700 -0.232 0.000 3.380 171 S HA -0.208 4.262 4.470 -0.001 0.000 0.300 171 S C 0.705 175.120 174.600 -0.308 0.000 1.255 171 S CA 1.179 59.181 58.200 -0.329 0.000 0.963 171 S CB -2.691 60.313 63.200 -0.327 0.000 1.106 171 S HN 0.860 nan 8.310 nan 0.000 0.629 172 T N -1.145 113.272 114.554 -0.229 0.000 2.824 172 T HA 0.708 5.057 4.350 -0.001 0.000 0.277 172 T C -0.243 174.259 174.700 -0.331 0.000 0.975 172 T CA -0.446 61.572 62.100 -0.135 0.000 0.966 172 T CB 0.832 69.671 68.868 -0.047 0.000 1.054 172 T HN 0.188 nan 8.240 nan 0.000 0.533 173 Y N -1.007 119.060 120.300 -0.389 0.000 2.602 173 Y HA 0.673 5.222 4.550 -0.001 0.000 0.342 173 Y C 0.557 176.187 175.900 -0.449 0.000 1.029 173 Y CA -0.987 56.855 58.100 -0.429 0.000 1.080 173 Y CB 2.479 40.595 38.460 -0.573 0.000 1.284 173 Y HN 0.790 nan 8.280 nan 0.000 0.485 174 S N 1.310 117.029 115.700 0.032 0.000 2.715 174 S HA 0.807 5.277 4.470 -0.001 0.000 0.307 174 S C -1.951 172.831 174.600 0.303 0.000 1.119 174 S CA -0.588 57.730 58.200 0.198 0.000 0.937 174 S CB 1.955 65.261 63.200 0.176 0.000 1.150 174 S HN 0.480 nan 8.310 nan 0.000 0.521 175 L N 1.524 122.963 121.223 0.360 0.000 2.549 175 L HA 0.704 5.044 4.340 -0.001 0.000 0.259 175 L C -1.207 175.804 176.870 0.234 0.000 0.934 175 L CA -0.515 54.501 54.840 0.293 0.000 0.865 175 L CB 1.296 43.571 42.059 0.360 0.000 1.352 175 L HN 0.688 nan 8.230 nan 0.000 0.410 176 S N 2.302 118.123 115.700 0.203 0.000 2.478 176 S HA 0.798 5.267 4.470 -0.001 0.000 0.312 176 S C -0.385 174.349 174.600 0.222 0.000 1.094 176 S CA -0.470 57.860 58.200 0.217 0.000 1.081 176 S CB 1.481 64.801 63.200 0.199 0.000 1.007 176 S HN 0.900 nan 8.310 nan 0.000 0.475 177 S N 2.046 117.917 115.700 0.286 0.000 2.489 177 S HA 0.688 5.158 4.470 -0.001 0.000 0.291 177 S C -0.617 174.242 174.600 0.432 0.000 1.151 177 S CA -0.377 58.045 58.200 0.370 0.000 1.082 177 S CB 0.742 64.237 63.200 0.493 0.000 1.019 177 S HN 0.822 nan 8.310 nan 0.000 0.492 178 T N 4.845 119.554 114.554 0.258 0.000 2.809 178 T HA 0.433 4.782 4.350 -0.001 0.000 0.284 178 T C -0.973 173.680 174.700 -0.079 0.000 0.992 178 T CA -0.412 61.763 62.100 0.126 0.000 0.957 178 T CB 1.057 69.973 68.868 0.080 0.000 0.942 178 T HN 0.495 nan 8.240 nan 0.000 0.439 179 L N 3.828 124.851 121.223 -0.333 0.000 2.282 179 L HA 0.704 5.044 4.340 -0.001 0.000 0.288 179 L C -0.486 176.229 176.870 -0.257 0.000 1.033 179 L CA 0.257 54.772 54.840 -0.541 0.000 0.807 179 L CB 1.298 42.645 42.059 -1.186 0.000 1.209 179 L HN 0.610 nan 8.230 nan 0.000 0.423 180 T N 6.430 120.889 114.554 -0.157 0.000 2.881 180 T HA 0.735 5.084 4.350 -0.001 0.000 0.291 180 T C -1.041 173.631 174.700 -0.045 0.000 0.990 180 T CA -0.404 61.645 62.100 -0.084 0.000 0.976 180 T CB 1.161 69.996 68.868 -0.055 0.000 0.970 180 T HN 0.438 nan 8.240 nan 0.000 0.438 181 L N 0.083 121.298 121.223 -0.013 0.000 2.403 181 L HA 0.833 5.173 4.340 -0.001 0.000 0.253 181 L C 0.367 177.258 176.870 0.035 0.000 1.045 181 L CA -1.282 53.579 54.840 0.035 0.000 0.845 181 L CB 0.644 42.765 42.059 0.103 0.000 1.447 181 L HN 0.510 nan 8.230 nan 0.000 0.411 182 S N -0.080 115.653 115.700 0.054 0.000 2.563 182 S HA 0.099 4.568 4.470 -0.001 0.000 0.284 182 S C 1.058 175.708 174.600 0.083 0.000 1.331 182 S CA 0.511 58.742 58.200 0.051 0.000 1.047 182 S CB 0.344 63.577 63.200 0.054 0.000 0.859 182 S HN 0.886 nan 8.310 nan 0.000 0.514 183 K N 3.155 123.590 120.400 0.058 0.000 2.432 183 K HA 0.136 4.455 4.320 -0.001 0.000 0.196 183 K C 1.631 178.315 176.600 0.139 0.000 1.038 183 K CA 1.112 57.459 56.287 0.100 0.000 0.986 183 K CB -0.295 32.228 32.500 0.038 0.000 0.782 183 K HN 0.521 nan 8.250 nan 0.000 0.485 184 A N 1.437 124.313 122.820 0.093 0.000 1.970 184 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 184 A C 1.309 178.937 177.584 0.074 0.000 1.170 184 A CA 1.385 53.465 52.037 0.071 0.000 0.645 184 A CB -0.151 18.875 19.000 0.043 0.000 0.816 184 A HN 0.402 nan 8.150 nan 0.000 0.447 185 D N -1.958 118.511 120.400 0.113 0.000 2.216 185 D HA -0.040 4.600 4.640 -0.001 0.000 0.208 185 D C 1.624 178.055 176.300 0.219 0.000 0.960 185 D CA 0.882 54.961 54.000 0.132 0.000 0.861 185 D CB -0.463 40.434 40.800 0.162 0.000 0.985 185 D HN 0.515 nan 8.370 nan 0.000 0.493 186 Y N 2.403 122.793 120.300 0.151 0.000 2.114 186 Y HA -0.207 4.342 4.550 -0.001 0.000 0.282 186 Y C 1.692 177.721 175.900 0.214 0.000 1.165 186 Y CA 1.767 59.984 58.100 0.195 0.000 1.148 186 Y CB -0.043 38.440 38.460 0.038 0.000 0.972 186 Y HN -0.072 nan 8.280 nan 0.000 0.504 187 E N 0.106 120.391 120.200 0.142 0.000 2.511 187 E HA -0.083 4.266 4.350 -0.001 0.000 0.196 187 E C 1.324 177.897 176.600 -0.044 0.000 1.066 187 E CA 0.617 57.043 56.400 0.044 0.000 0.871 187 E CB -0.054 29.713 29.700 0.111 0.000 0.863 187 E HN 0.665 nan 8.360 nan 0.000 0.520 188 K N -0.334 119.979 120.400 -0.144 0.000 2.374 188 K HA 0.121 4.440 4.320 -0.001 0.000 0.196 188 K C 0.176 176.502 176.600 -0.456 0.000 1.023 188 K CA 0.129 56.242 56.287 -0.291 0.000 1.103 188 K CB 0.232 32.526 32.500 -0.343 0.000 0.848 188 K HN 0.088 nan 8.250 nan 0.000 0.528 189 H N -0.104 118.941 119.070 -0.043 0.000 2.754 189 H HA 0.377 4.932 4.556 -0.001 0.000 0.352 189 H C 0.142 175.405 175.328 -0.109 0.000 1.213 189 H CA -1.061 54.912 56.048 -0.124 0.000 1.244 189 H CB 2.099 31.702 29.762 -0.264 0.000 1.843 189 H HN -0.145 nan 8.280 nan 0.000 0.587 190 K N -0.016 120.359 120.400 -0.040 0.000 2.410 190 K HA 0.241 4.561 4.320 -0.001 0.000 0.204 190 K C -0.489 176.064 176.600 -0.078 0.000 1.268 190 K CA 0.179 56.463 56.287 -0.006 0.000 0.896 190 K CB 0.915 33.412 32.500 -0.005 0.000 1.401 190 K HN 0.104 nan 8.250 nan 0.000 0.479 191 V N 2.479 122.249 119.914 -0.240 0.000 2.427 191 V HA 0.290 4.410 4.120 -0.001 0.000 0.286 191 V C -1.251 174.517 176.094 -0.543 0.000 1.034 191 V CA -0.643 61.499 62.300 -0.264 0.000 0.893 191 V CB 0.702 32.422 31.823 -0.171 0.000 0.982 191 V HN 0.118 nan 8.190 nan 0.000 0.452 192 Y N 2.826 122.842 120.300 -0.473 0.000 2.326 192 Y HA 0.756 5.305 4.550 -0.001 0.000 0.331 192 Y C 0.307 175.970 175.900 -0.395 0.000 0.962 192 Y CA -0.424 57.418 58.100 -0.430 0.000 1.167 192 Y CB 1.981 40.038 38.460 -0.673 0.000 1.148 192 Y HN 0.760 nan 8.280 nan 0.000 0.463 193 A N 1.682 124.469 122.820 -0.056 0.000 2.454 193 A HA 0.718 5.037 4.320 -0.001 0.000 0.302 193 A C -1.480 176.030 177.584 -0.124 0.000 1.079 193 A CA -0.734 51.250 52.037 -0.088 0.000 0.731 193 A CB 1.319 20.247 19.000 -0.121 0.000 1.299 193 A HN 0.814 nan 8.150 nan 0.000 0.413 194 c N 1.876 120.292 118.600 -0.307 0.000 2.335 194 c HA 0.599 5.169 4.570 -0.001 0.000 0.318 194 c C -0.217 173.643 174.090 -0.384 0.000 1.150 194 c CA -0.393 55.559 56.329 -0.629 0.000 1.466 194 c CB -0.663 41.426 42.510 -0.702 0.000 2.024 194 c HN 0.880 nan 8.230 nan 0.000 0.429 195 E N 4.447 124.449 120.200 -0.331 0.000 2.167 195 E HA 0.519 4.869 4.350 -0.001 0.000 0.284 195 E C -1.014 175.449 176.600 -0.228 0.000 1.016 195 E CA -0.157 56.108 56.400 -0.224 0.000 0.817 195 E CB 1.196 30.803 29.700 -0.156 0.000 1.080 195 E HN 0.632 nan 8.360 nan 0.000 0.397 196 V N 3.748 123.542 119.914 -0.200 0.000 2.581 196 V HA 0.377 4.497 4.120 -0.001 0.000 0.303 196 V C -0.035 175.975 176.094 -0.139 0.000 1.041 196 V CA -0.569 61.617 62.300 -0.189 0.000 0.907 196 V CB 2.065 33.761 31.823 -0.213 0.000 0.994 196 V HN 0.693 nan 8.190 nan 0.000 0.442 197 T N 3.278 117.759 114.554 -0.122 0.000 2.890 197 T HA 0.549 4.898 4.350 -0.001 0.000 0.295 197 T C -1.253 173.417 174.700 -0.049 0.000 0.993 197 T CA -0.322 61.729 62.100 -0.082 0.000 0.979 197 T CB 0.622 69.442 68.868 -0.079 0.000 0.967 197 T HN 0.889 nan 8.240 nan 0.000 0.441 198 H N 1.047 120.033 119.070 -0.139 0.000 2.949 198 H HA 0.446 5.001 4.556 -0.001 0.000 0.356 198 H C 0.991 176.277 175.328 -0.070 0.000 1.212 198 H CA -0.539 55.430 56.048 -0.132 0.000 1.136 198 H CB 1.827 31.476 29.762 -0.187 0.000 1.869 198 H HN 0.476 nan 8.280 nan 0.000 0.556 199 Q N 1.447 120.828 119.800 -0.698 0.000 2.084 199 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 199 Q C 1.183 177.075 176.000 -0.180 0.000 0.978 199 Q CA 1.666 57.219 55.803 -0.415 0.000 0.844 199 Q CB -0.367 28.093 28.738 -0.462 0.000 0.898 199 Q HN 0.889 nan 8.270 nan 0.000 0.426 200 G N 0.362 109.137 108.800 -0.041 0.000 3.124 200 G HA2 0.120 4.080 3.960 -0.001 0.000 0.212 200 G HA3 0.120 4.080 3.960 -0.001 0.000 0.212 200 G C -0.191 174.779 174.900 0.117 0.000 1.181 200 G CA -0.210 44.972 45.100 0.137 0.000 0.803 200 G HN 0.153 nan 8.290 nan 0.000 0.529 201 L N 0.760 122.026 121.223 0.073 0.000 2.295 201 L HA 0.437 4.777 4.340 -0.001 0.000 0.281 201 L C 1.574 178.440 176.870 -0.006 0.000 1.018 201 L CA -0.240 54.620 54.840 0.033 0.000 0.841 201 L CB 1.367 43.447 42.059 0.035 0.000 1.218 201 L HN 0.046 nan 8.230 nan 0.000 0.424 202 S N 2.581 118.277 115.700 -0.007 0.000 2.368 202 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 202 S C 0.889 175.473 174.600 -0.026 0.000 1.044 202 S CA 1.718 59.908 58.200 -0.016 0.000 1.062 202 S CB 0.008 63.200 63.200 -0.012 0.000 0.931 202 S HN 0.659 nan 8.310 nan 0.000 0.440 203 S N 0.659 116.341 115.700 -0.030 0.000 2.541 203 S HA 0.564 5.034 4.470 -0.001 0.000 0.280 203 S C -3.021 171.550 174.600 -0.048 0.000 1.112 203 S CA -1.723 56.454 58.200 -0.038 0.000 0.925 203 S CB 1.743 64.921 63.200 -0.036 0.000 1.067 203 S HN 0.238 nan 8.310 nan 0.000 0.479 204 P HA -0.009 nan 4.420 nan 0.000 0.250 204 P C -0.161 177.090 177.300 -0.082 0.000 1.161 204 P CA 0.147 63.204 63.100 -0.072 0.000 0.863 204 P CB -0.260 31.397 31.700 -0.073 0.000 0.827 205 V N 4.774 124.632 119.914 -0.094 0.000 2.963 205 V HA 0.104 4.223 4.120 -0.001 0.000 0.306 205 V C 1.019 177.037 176.094 -0.126 0.000 1.077 205 V CA 0.822 63.057 62.300 -0.108 0.000 1.124 205 V CB 0.539 32.286 31.823 -0.126 0.000 0.987 205 V HN 0.551 nan 8.190 nan 0.000 0.487 206 T N 4.256 118.738 114.554 -0.120 0.000 3.031 206 T HA 0.390 4.739 4.350 -0.001 0.000 0.305 206 T C -0.673 173.957 174.700 -0.118 0.000 0.985 206 T CA -0.730 61.294 62.100 -0.127 0.000 1.008 206 T CB 1.323 70.127 68.868 -0.105 0.000 1.005 206 T HN 0.494 nan 8.240 nan 0.000 0.444 207 K N 2.576 122.894 120.400 -0.137 0.000 2.235 207 K HA 0.773 5.092 4.320 -0.001 0.000 0.266 207 K C -0.318 176.244 176.600 -0.064 0.000 0.980 207 K CA -0.378 55.847 56.287 -0.102 0.000 0.849 207 K CB 0.977 33.396 32.500 -0.136 0.000 1.098 207 K HN 0.762 nan 8.250 nan 0.000 0.445 208 S N 1.792 117.488 115.700 -0.006 0.000 2.671 208 S HA 0.849 5.318 4.470 -0.001 0.000 0.277 208 S C -1.046 173.634 174.600 0.134 0.000 1.165 208 S CA -0.944 57.253 58.200 -0.005 0.000 0.822 208 S CB 0.928 64.079 63.200 -0.082 0.000 1.150 208 S HN 0.432 nan 8.310 nan 0.000 0.479 209 F N -1.073 118.954 119.950 0.129 0.000 2.745 209 F HA 0.730 5.257 4.527 -0.001 0.000 0.316 209 F C -1.476 174.422 175.800 0.163 0.000 1.155 209 F CA -1.251 56.827 58.000 0.130 0.000 0.937 209 F CB 0.733 39.821 39.000 0.147 0.000 1.361 209 F HN 0.622 nan 8.300 nan 0.000 0.472 210 N N 0.986 119.943 118.700 0.427 0.000 2.408 210 N HA 0.333 5.072 4.740 -0.001 0.000 0.280 210 N C -0.942 174.872 175.510 0.508 0.000 1.002 210 N CA -1.056 52.183 53.050 0.316 0.000 0.907 210 N CB 1.577 40.173 38.487 0.182 0.000 1.161 210 N HN 0.592 nan 8.380 nan 0.000 0.488 211 R N 2.016 122.796 120.500 0.467 0.000 2.678 211 R HA 0.184 4.523 4.340 -0.001 0.000 0.264 211 R C 0.272 176.731 176.300 0.265 0.000 0.995 211 R CA 1.068 57.406 56.100 0.397 0.000 1.098 211 R CB -0.145 30.270 30.300 0.193 0.000 0.949 211 R HN 0.821 nan 8.270 nan 0.000 0.422 212 G N 2.048 111.012 108.800 0.273 0.000 2.440 212 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.684 212 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.684 212 G C -0.837 174.133 174.900 0.118 0.000 1.309 212 G CA -0.138 45.073 45.100 0.185 0.000 0.931 212 G HN 0.729 nan 8.290 nan 0.000 0.612 213 E N -0.597 119.653 120.200 0.083 0.000 2.364 213 E HA 0.427 4.777 4.350 -0.001 0.000 0.270 213 E C 1.079 177.705 176.600 0.043 0.000 1.398 213 E CA -0.254 56.172 56.400 0.045 0.000 1.721 213 E CB -0.685 29.032 29.700 0.030 0.000 1.525 213 E HN 0.831 nan 8.360 nan 0.000 0.446 214 C N 0.000 119.333 119.300 0.055 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.782 27.740 0.070 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568