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 3bvi_1_F DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.265 177.300 -0.059 0.000 1.155 0 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 0 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 1 M N 0.177 119.726 119.600 -0.084 0.000 2.556 1 M HA 0.190 4.671 4.480 0.001 0.000 0.245 1 M C 0.193 176.461 176.300 -0.054 0.000 1.128 1 M CA 0.735 55.992 55.300 -0.070 0.000 1.069 1 M CB 0.094 32.636 32.600 -0.096 0.000 1.469 1 M HN 0.211 nan 8.290 nan 0.000 0.494 2 L N -0.475 120.713 121.223 -0.058 0.000 2.334 2 L HA 0.439 4.780 4.340 0.001 0.000 0.270 2 L C 0.620 177.491 176.870 0.002 0.000 1.018 2 L CA -0.963 53.866 54.840 -0.018 0.000 0.811 2 L CB 1.726 43.771 42.059 -0.023 0.000 1.271 2 L HN 0.075 nan 8.230 nan 0.000 0.443 3 S N -0.004 115.713 115.700 0.029 0.000 2.603 3 S HA 0.201 4.671 4.470 0.001 0.000 0.268 3 S C 0.726 175.344 174.600 0.029 0.000 1.317 3 S CA -0.644 57.576 58.200 0.035 0.000 1.012 3 S CB 1.187 64.423 63.200 0.059 0.000 0.926 3 S HN 0.612 nan 8.310 nan 0.000 0.539 4 K N 0.599 121.014 120.400 0.024 0.000 2.063 4 K HA -0.143 4.178 4.320 0.001 0.000 0.208 4 K C 1.298 177.898 176.600 -0.000 0.000 1.048 4 K CA 1.829 58.123 56.287 0.011 0.000 0.928 4 K CB -0.373 32.134 32.500 0.010 0.000 0.713 4 K HN 0.601 nan 8.250 nan 0.000 0.442 5 D N 0.920 121.327 120.400 0.012 0.000 2.097 5 D HA -0.130 4.511 4.640 0.001 0.000 0.195 5 D C 1.873 178.099 176.300 -0.125 0.000 0.989 5 D CA 0.882 54.842 54.000 -0.067 0.000 0.827 5 D CB -0.102 40.693 40.800 -0.008 0.000 0.966 5 D HN 0.034 nan 8.370 nan 0.000 0.456 6 I N 0.846 121.404 120.570 -0.019 0.000 2.226 6 I HA -0.180 3.990 4.170 0.001 0.000 0.245 6 I C 2.473 178.599 176.117 0.016 0.000 1.100 6 I CA 0.689 62.000 61.300 0.017 0.000 1.374 6 I CB -0.838 37.224 38.000 0.104 0.000 1.057 6 I HN 0.066 nan 8.210 nan 0.000 0.413 7 I N 0.774 121.351 120.570 0.011 0.000 2.118 7 I HA -0.389 3.781 4.170 0.001 0.000 0.241 7 I C 2.657 178.772 176.117 -0.004 0.000 1.070 7 I CA 1.714 63.016 61.300 0.004 0.000 1.327 7 I CB -0.425 37.570 38.000 -0.008 0.000 1.034 7 I HN 0.201 nan 8.210 nan 0.000 0.405 8 K N 1.098 121.485 120.400 -0.022 0.000 2.032 8 K HA -0.182 4.139 4.320 0.001 0.000 0.209 8 K C 2.135 178.719 176.600 -0.027 0.000 1.048 8 K CA 1.459 57.730 56.287 -0.026 0.000 0.927 8 K CB -0.127 32.348 32.500 -0.041 0.000 0.712 8 K HN 0.223 nan 8.250 nan 0.000 0.441 9 L N 0.651 121.843 121.223 -0.051 0.000 2.046 9 L HA -0.184 4.156 4.340 0.001 0.000 0.208 9 L C 2.338 179.211 176.870 0.005 0.000 1.077 9 L CA 0.988 55.802 54.840 -0.043 0.000 0.747 9 L CB -0.326 41.681 42.059 -0.086 0.000 0.896 9 L HN 0.230 nan 8.230 nan 0.000 0.432 10 L N -0.609 120.632 121.223 0.030 0.000 2.056 10 L HA -0.188 4.152 4.340 0.001 0.000 0.207 10 L C 2.115 179.016 176.870 0.052 0.000 1.078 10 L CA 1.419 56.299 54.840 0.067 0.000 0.749 10 L CB -0.532 41.593 42.059 0.110 0.000 0.901 10 L HN 0.330 nan 8.230 nan 0.000 0.433 11 N N -0.182 118.537 118.700 0.033 0.000 2.120 11 N HA -0.202 4.539 4.740 0.001 0.000 0.188 11 N C 1.694 177.222 175.510 0.029 0.000 1.024 11 N CA 1.152 54.218 53.050 0.026 0.000 0.852 11 N CB 0.038 38.533 38.487 0.014 0.000 1.003 11 N HN 0.310 nan 8.380 nan 0.000 0.424 12 E N 0.149 120.362 120.200 0.023 0.000 2.118 12 E HA -0.254 4.096 4.350 0.001 0.000 0.195 12 E C 1.834 178.458 176.600 0.041 0.000 0.992 12 E CA 0.869 57.285 56.400 0.028 0.000 0.804 12 E CB 0.018 29.727 29.700 0.015 0.000 0.741 12 E HN 0.272 nan 8.360 nan 0.000 0.458 13 Q N 0.386 120.213 119.800 0.045 0.000 2.119 13 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 13 Q C 2.057 178.103 176.000 0.077 0.000 0.972 13 Q CA 0.957 56.801 55.803 0.069 0.000 0.847 13 Q CB -0.015 28.781 28.738 0.097 0.000 0.903 13 Q HN 0.115 nan 8.270 nan 0.000 0.433 14 V N 1.324 121.272 119.914 0.057 0.000 2.287 14 V HA -0.301 3.820 4.120 0.001 0.000 0.248 14 V C 1.940 178.069 176.094 0.060 0.000 1.053 14 V CA 2.092 64.419 62.300 0.046 0.000 1.027 14 V CB -0.682 31.160 31.823 0.032 0.000 0.646 14 V HN 0.473 nan 8.190 nan 0.000 0.447 15 N N -0.042 118.694 118.700 0.060 0.000 2.188 15 N HA -0.140 4.601 4.740 0.001 0.000 0.184 15 N C 1.858 177.421 175.510 0.088 0.000 1.018 15 N CA 1.155 54.245 53.050 0.067 0.000 0.858 15 N CB -0.182 38.338 38.487 0.055 0.000 0.989 15 N HN 0.543 nan 8.380 nan 0.000 0.426 16 K N 1.033 121.490 120.400 0.094 0.000 2.026 16 K HA -0.083 4.238 4.320 0.001 0.000 0.208 16 K C 1.722 178.414 176.600 0.153 0.000 1.048 16 K CA 0.869 57.230 56.287 0.123 0.000 0.929 16 K CB 0.055 32.611 32.500 0.093 0.000 0.713 16 K HN 0.132 nan 8.250 nan 0.000 0.439 17 E N 0.624 120.911 120.200 0.146 0.000 2.110 17 E HA -0.141 4.210 4.350 0.001 0.000 0.193 17 E C 1.992 178.687 176.600 0.158 0.000 0.988 17 E CA 1.171 57.673 56.400 0.171 0.000 0.804 17 E CB -0.097 29.701 29.700 0.163 0.000 0.745 17 E HN 0.372 nan 8.360 nan 0.000 0.458 18 M N 0.653 120.335 119.600 0.136 0.000 2.132 18 M HA -0.140 4.340 4.480 0.001 0.000 0.263 18 M C 2.222 178.597 176.300 0.125 0.000 1.065 18 M CA 0.979 56.367 55.300 0.147 0.000 1.122 18 M CB -0.345 32.333 32.600 0.130 0.000 1.365 18 M HN 0.083 nan 8.290 nan 0.000 0.411 19 N N 0.035 118.804 118.700 0.116 0.000 2.084 19 N HA -0.137 4.604 4.740 0.001 0.000 0.190 19 N C 1.550 177.110 175.510 0.084 0.000 1.030 19 N CA 1.655 54.760 53.050 0.093 0.000 0.849 19 N CB 0.113 38.661 38.487 0.102 0.000 1.012 19 N HN 0.216 nan 8.380 nan 0.000 0.423 20 S N 0.006 115.809 115.700 0.172 0.000 2.370 20 S HA -0.126 4.345 4.470 0.001 0.000 0.226 20 S C 2.019 176.738 174.600 0.200 0.000 1.033 20 S CA 1.189 59.527 58.200 0.229 0.000 1.011 20 S CB -0.424 63.054 63.200 0.464 0.000 0.852 20 S HN 0.412 nan 8.310 nan 0.000 0.457 21 S N 1.693 117.500 115.700 0.179 0.000 2.359 21 S HA -0.153 4.318 4.470 0.001 0.000 0.224 21 S C 1.775 176.432 174.600 0.094 0.000 1.035 21 S CA 1.403 59.684 58.200 0.135 0.000 1.018 21 S CB -0.515 62.752 63.200 0.112 0.000 0.876 21 S HN 0.449 nan 8.310 nan 0.000 0.448 22 N N 1.260 119.999 118.700 0.065 0.000 2.120 22 N HA -0.045 4.696 4.740 0.001 0.000 0.188 22 N C 1.602 177.131 175.510 0.032 0.000 1.024 22 N CA 1.142 54.219 53.050 0.046 0.000 0.852 22 N CB -0.732 37.778 38.487 0.038 0.000 1.003 22 N HN 0.370 nan 8.380 nan 0.000 0.424 23 L N -0.164 121.029 121.223 -0.051 0.000 2.012 23 L HA -0.144 4.197 4.340 0.001 0.000 0.210 23 L C 1.584 178.366 176.870 -0.147 0.000 1.073 23 L CA 1.692 56.433 54.840 -0.165 0.000 0.748 23 L CB -0.829 40.957 42.059 -0.454 0.000 0.891 23 L HN 0.148 nan 8.230 nan 0.000 0.431 24 Y N -1.560 118.750 120.300 0.016 0.000 2.293 24 Y HA -0.172 4.379 4.550 0.002 0.000 0.291 24 Y C 2.457 178.405 175.900 0.079 0.000 1.137 24 Y CA 1.089 59.217 58.100 0.045 0.000 1.202 24 Y CB -0.501 38.018 38.460 0.099 0.000 0.990 24 Y HN 0.148 nan 8.280 nan 0.000 0.537 25 M N -0.870 118.855 119.600 0.207 0.000 2.108 25 M HA -0.221 4.260 4.480 0.001 0.000 0.261 25 M C 2.512 178.954 176.300 0.238 0.000 1.066 25 M CA 1.605 57.028 55.300 0.204 0.000 1.107 25 M CB -1.387 31.293 32.600 0.132 0.000 1.356 25 M HN 0.250 nan 8.290 nan 0.000 0.406 26 S N -0.121 115.702 115.700 0.206 0.000 2.368 26 S HA -0.078 4.393 4.470 0.001 0.000 0.224 26 S C 1.987 176.774 174.600 0.312 0.000 1.029 26 S CA 1.006 59.372 58.200 0.278 0.000 0.988 26 S CB -0.012 63.360 63.200 0.287 0.000 0.838 26 S HN 0.436 nan 8.310 nan 0.000 0.462 27 M N 0.784 120.453 119.600 0.114 0.000 2.108 27 M HA -0.085 4.396 4.480 0.001 0.000 0.261 27 M C 2.584 178.947 176.300 0.104 0.000 1.066 27 M CA 1.614 56.813 55.300 -0.168 0.000 1.107 27 M CB -0.613 31.800 32.600 -0.313 0.000 1.356 27 M HN 0.431 nan 8.290 nan 0.000 0.406 28 S N -0.264 115.572 115.700 0.227 0.000 2.359 28 S HA -0.188 4.283 4.470 0.001 0.000 0.224 28 S C 2.080 176.929 174.600 0.415 0.000 1.035 28 S CA 2.029 60.418 58.200 0.316 0.000 1.018 28 S CB -0.333 63.125 63.200 0.431 0.000 0.876 28 S HN 0.499 nan 8.310 nan 0.000 0.448 29 S N -0.592 115.363 115.700 0.424 0.000 2.370 29 S HA -0.180 4.290 4.470 0.001 0.000 0.226 29 S C 1.448 176.300 174.600 0.421 0.000 1.033 29 S CA 1.722 60.169 58.200 0.411 0.000 1.011 29 S CB -0.761 62.634 63.200 0.325 0.000 0.852 29 S HN 0.783 nan 8.310 nan 0.000 0.457 30 W N 1.213 122.678 121.300 0.274 0.000 2.335 30 W HA -0.200 4.461 4.660 0.001 0.000 0.311 30 W C 2.562 179.263 176.519 0.303 0.000 1.213 30 W CA 1.687 59.218 57.345 0.309 0.000 1.274 30 W CB -0.811 28.787 29.460 0.229 0.000 1.148 30 W HN 0.359 nan 8.180 nan 0.000 0.498 31 C N -1.159 118.443 119.300 0.503 0.000 2.432 31 C HA -0.202 4.258 4.460 0.001 0.000 0.277 31 C C 2.417 177.491 174.990 0.141 0.000 1.249 31 C CA 1.022 60.231 59.018 0.318 0.000 1.725 31 C CB -1.740 26.125 27.740 0.209 0.000 2.028 31 C HN 0.404 nan 8.230 nan 0.000 0.477 32 Y N 1.472 121.868 120.300 0.161 0.000 2.207 32 Y HA -0.211 4.340 4.550 0.001 0.000 0.287 32 Y C 2.841 178.745 175.900 0.007 0.000 1.156 32 Y CA 1.746 59.895 58.100 0.082 0.000 1.182 32 Y CB -0.388 38.116 38.460 0.074 0.000 0.979 32 Y HN 0.491 nan 8.280 nan 0.000 0.521 33 T N -3.769 110.861 114.554 0.125 0.000 3.129 33 T HA -0.033 4.318 4.350 0.001 0.000 0.251 33 T C 0.672 175.121 174.700 -0.419 0.000 1.117 33 T CA 0.658 62.692 62.100 -0.111 0.000 1.034 33 T CB -0.212 68.576 68.868 -0.133 0.000 0.968 33 T HN 0.409 nan 8.240 nan 0.000 0.526 34 H N 0.850 119.759 119.070 -0.268 0.000 2.510 34 H HA 0.393 4.950 4.556 0.001 0.000 0.266 34 H C 0.341 175.601 175.328 -0.112 0.000 1.146 34 H CA -0.092 55.765 56.048 -0.319 0.000 0.993 34 H CB 0.463 29.771 29.762 -0.756 0.000 1.727 34 H HN 0.326 nan 8.280 nan 0.000 0.590 35 S N 0.455 116.168 115.700 0.021 0.000 3.382 35 S HA -0.173 4.297 4.470 0.001 0.000 0.293 35 S C 0.440 175.093 174.600 0.089 0.000 1.262 35 S CA 0.361 58.596 58.200 0.060 0.000 0.969 35 S CB -1.699 61.533 63.200 0.052 0.000 1.136 35 S HN 0.402 nan 8.310 nan 0.000 0.635 36 L N 2.046 123.319 121.223 0.084 0.000 2.719 36 L HA 0.289 4.629 4.340 0.001 0.000 0.236 36 L C 1.054 177.898 176.870 -0.043 0.000 1.221 36 L CA -0.425 54.458 54.840 0.071 0.000 1.048 36 L CB 0.449 42.593 42.059 0.142 0.000 1.364 36 L HN 0.175 nan 8.230 nan 0.000 0.447 37 D N -0.247 120.126 120.400 -0.045 0.000 2.312 37 D HA -0.106 4.535 4.640 0.001 0.000 0.211 37 D C 1.787 177.978 176.300 -0.181 0.000 0.964 37 D CA 0.905 54.793 54.000 -0.188 0.000 0.877 37 D CB 0.108 40.984 40.800 0.126 0.000 0.924 37 D HN 0.356 nan 8.370 nan 0.000 0.515 38 G N 0.883 109.645 108.800 -0.062 0.000 2.414 38 G HA2 -0.123 3.838 3.960 0.001 0.000 0.215 38 G HA3 -0.123 3.838 3.960 0.001 0.000 0.215 38 G C 1.780 176.683 174.900 0.005 0.000 1.188 38 G CA 1.352 46.433 45.100 -0.030 0.000 0.783 38 G HN 0.466 nan 8.290 nan 0.000 0.537 39 A N 0.892 123.728 122.820 0.027 0.000 1.933 39 A HA 0.159 4.480 4.320 0.001 0.000 0.218 39 A C 2.698 180.354 177.584 0.121 0.000 1.175 39 A CA 2.084 54.226 52.037 0.175 0.000 0.628 39 A CB -1.136 18.027 19.000 0.273 0.000 0.814 39 A HN 0.563 nan 8.150 nan 0.000 0.444 40 G N 0.143 108.825 108.800 -0.197 0.000 2.491 40 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 40 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 40 G C 1.515 176.277 174.900 -0.229 0.000 1.180 40 G CA 1.413 46.144 45.100 -0.616 0.000 0.774 40 G HN 0.554 nan 8.290 nan 0.000 0.562 41 L N -0.397 120.747 121.223 -0.132 0.000 2.017 41 L HA 0.106 4.447 4.340 0.001 0.000 0.208 41 L C 2.497 179.527 176.870 0.267 0.000 1.073 41 L CA 1.874 56.833 54.840 0.198 0.000 0.745 41 L CB -0.774 41.383 42.059 0.163 0.000 0.894 41 L HN 0.232 nan 8.230 nan 0.000 0.432 42 F N -0.112 119.892 119.950 0.089 0.000 2.065 42 F HA -0.266 4.262 4.527 0.001 0.000 0.298 42 F C 2.054 177.942 175.800 0.146 0.000 1.112 42 F CA 2.134 60.186 58.000 0.086 0.000 1.212 42 F CB -0.373 38.650 39.000 0.037 0.000 0.975 42 F HN 0.072 nan 8.300 nan 0.000 0.476 43 L N -1.115 120.248 121.223 0.235 0.000 2.141 43 L HA -0.170 4.170 4.340 0.001 0.000 0.209 43 L C 2.358 179.338 176.870 0.183 0.000 1.094 43 L CA 1.177 56.121 54.840 0.174 0.000 0.763 43 L CB -0.830 41.402 42.059 0.288 0.000 0.908 43 L HN 0.261 nan 8.230 nan 0.000 0.437 44 F N 1.190 121.215 119.950 0.125 0.000 2.113 44 F HA -0.228 4.299 4.527 0.001 0.000 0.297 44 F C 2.152 177.978 175.800 0.043 0.000 1.103 44 F CA 1.691 59.771 58.000 0.133 0.000 1.248 44 F CB -0.091 39.038 39.000 0.216 0.000 0.999 44 F HN 0.071 nan 8.300 nan 0.000 0.475 45 D N -1.001 119.507 120.400 0.179 0.000 2.178 45 D HA -0.198 4.443 4.640 0.001 0.000 0.201 45 D C 1.965 178.167 176.300 -0.164 0.000 0.980 45 D CA 1.579 55.587 54.000 0.012 0.000 0.842 45 D CB -0.522 40.313 40.800 0.058 0.000 0.948 45 D HN 0.454 nan 8.370 nan 0.000 0.472 46 H N 0.558 119.421 119.070 -0.345 0.000 2.357 46 H HA 0.080 4.637 4.556 0.001 0.000 0.301 46 H C 1.874 177.025 175.328 -0.295 0.000 1.082 46 H CA 1.771 57.580 56.048 -0.398 0.000 1.342 46 H CB -0.113 29.297 29.762 -0.587 0.000 1.389 46 H HN 0.034 nan 8.280 nan 0.000 0.511 47 A N 0.946 123.610 122.820 -0.259 0.000 1.892 47 A HA -0.168 4.152 4.320 0.001 0.000 0.218 47 A C 2.624 180.054 177.584 -0.256 0.000 1.188 47 A CA 2.054 53.983 52.037 -0.179 0.000 0.631 47 A CB -1.466 17.472 19.000 -0.103 0.000 0.822 47 A HN 0.615 nan 8.150 nan 0.000 0.447 48 A N -0.629 121.977 122.820 -0.356 0.000 1.933 48 A HA -0.150 4.171 4.320 0.001 0.000 0.218 48 A C 1.971 179.446 177.584 -0.181 0.000 1.175 48 A CA 2.170 54.041 52.037 -0.277 0.000 0.628 48 A CB -0.457 18.350 19.000 -0.322 0.000 0.814 48 A HN 0.544 nan 8.150 nan 0.000 0.444 49 E N 0.282 120.319 120.200 -0.271 0.000 2.106 49 E HA -0.158 4.193 4.350 0.001 0.000 0.192 49 E C 1.861 178.128 176.600 -0.555 0.000 0.984 49 E CA 1.419 57.609 56.400 -0.349 0.000 0.806 49 E CB -0.159 29.351 29.700 -0.317 0.000 0.750 49 E HN 0.550 nan 8.360 nan 0.000 0.458 50 E N -0.479 119.444 120.200 -0.461 0.000 2.110 50 E HA -0.203 4.147 4.350 0.001 0.000 0.193 50 E C 1.911 178.462 176.600 -0.081 0.000 0.988 50 E CA 0.950 57.186 56.400 -0.273 0.000 0.804 50 E CB -0.566 29.080 29.700 -0.090 0.000 0.745 50 E HN 0.457 nan 8.360 nan 0.000 0.458 51 Y N 2.192 122.397 120.300 -0.160 0.000 2.242 51 Y HA -0.141 4.410 4.550 0.001 0.000 0.291 51 Y C 2.052 177.913 175.900 -0.065 0.000 1.137 51 Y CA 1.328 59.379 58.100 -0.081 0.000 1.181 51 Y CB 0.220 38.629 38.460 -0.086 0.000 0.989 51 Y HN -0.094 nan 8.280 nan 0.000 0.527 52 E N -0.326 119.826 120.200 -0.080 0.000 2.118 52 E HA -0.240 4.111 4.350 0.001 0.000 0.195 52 E C 1.979 178.555 176.600 -0.040 0.000 0.992 52 E CA 1.854 58.191 56.400 -0.105 0.000 0.804 52 E CB -0.607 29.040 29.700 -0.089 0.000 0.741 52 E HN 0.750 nan 8.360 nan 0.000 0.458 53 H N 0.226 119.285 119.070 -0.018 0.000 2.357 53 H HA -0.012 4.544 4.556 0.001 0.000 0.301 53 H C 2.110 177.397 175.328 -0.069 0.000 1.082 53 H CA 0.823 56.892 56.048 0.034 0.000 1.342 53 H CB 0.092 29.901 29.762 0.078 0.000 1.389 53 H HN 0.193 nan 8.280 nan 0.000 0.511 54 A N 1.600 124.421 122.820 0.002 0.000 1.908 54 A HA -0.205 4.116 4.320 0.001 0.000 0.218 54 A C 2.130 179.627 177.584 -0.145 0.000 1.181 54 A CA 1.606 53.590 52.037 -0.088 0.000 0.627 54 A CB -0.297 18.619 19.000 -0.139 0.000 0.818 54 A HN 0.313 nan 8.150 nan 0.000 0.445 55 K N -0.380 119.857 120.400 -0.270 0.000 2.057 55 K HA -0.141 4.180 4.320 0.001 0.000 0.207 55 K C 2.101 178.667 176.600 -0.056 0.000 1.049 55 K CA 1.650 57.809 56.287 -0.213 0.000 0.931 55 K CB -0.173 32.165 32.500 -0.271 0.000 0.714 55 K HN 0.415 nan 8.250 nan 0.000 0.440 56 K N 0.842 121.241 120.400 -0.003 0.000 2.097 56 K HA -0.062 4.259 4.320 0.001 0.000 0.205 56 K C 2.084 178.865 176.600 0.302 0.000 1.050 56 K CA 0.918 57.262 56.287 0.095 0.000 0.938 56 K CB -0.030 32.447 32.500 -0.038 0.000 0.718 56 K HN 0.063 nan 8.250 nan 0.000 0.442 57 L N 0.549 121.915 121.223 0.239 0.000 2.056 57 L HA -0.181 4.160 4.340 0.001 0.000 0.207 57 L C 2.253 179.213 176.870 0.150 0.000 1.078 57 L CA 1.116 56.099 54.840 0.239 0.000 0.749 57 L CB -0.406 41.704 42.059 0.085 0.000 0.901 57 L HN 0.167 nan 8.230 nan 0.000 0.433 58 I N -0.061 120.547 120.570 0.064 0.000 2.179 58 I HA -0.325 3.846 4.170 0.001 0.000 0.242 58 I C 2.447 178.575 176.117 0.019 0.000 1.088 58 I CA 1.503 62.816 61.300 0.021 0.000 1.357 58 I CB -0.232 37.756 38.000 -0.020 0.000 1.051 58 I HN 0.148 nan 8.210 nan 0.000 0.409 59 I N 0.078 120.670 120.570 0.038 0.000 2.151 59 I HA -0.370 3.801 4.170 0.001 0.000 0.243 59 I C 2.493 178.620 176.117 0.017 0.000 1.080 59 I CA 1.784 63.102 61.300 0.030 0.000 1.339 59 I CB -0.440 37.591 38.000 0.051 0.000 1.039 59 I HN 0.176 nan 8.210 nan 0.000 0.409 60 F N 1.266 121.120 119.950 -0.160 0.000 2.134 60 F HA -0.179 4.349 4.527 0.001 0.000 0.299 60 F C 2.174 177.819 175.800 -0.259 0.000 1.097 60 F CA 1.545 59.323 58.000 -0.371 0.000 1.264 60 F CB -0.249 38.161 39.000 -0.984 0.000 1.001 60 F HN -0.114 nan 8.300 nan 0.000 0.479 61 L N 0.080 121.207 121.223 -0.159 0.000 1.994 61 L HA -0.285 4.056 4.340 0.001 0.000 0.208 61 L C 2.364 179.119 176.870 -0.193 0.000 1.071 61 L CA 1.455 56.181 54.840 -0.191 0.000 0.745 61 L CB -1.033 40.992 42.059 -0.057 0.000 0.892 61 L HN 0.132 nan 8.230 nan 0.000 0.431 62 N N 0.305 118.931 118.700 -0.123 0.000 2.061 62 N HA -0.235 4.506 4.740 0.001 0.000 0.193 62 N C 1.753 177.181 175.510 -0.137 0.000 1.030 62 N CA 1.558 54.547 53.050 -0.102 0.000 0.856 62 N CB -0.315 38.134 38.487 -0.062 0.000 1.023 62 N HN 0.412 nan 8.380 nan 0.000 0.424 63 E N 0.219 120.315 120.200 -0.174 0.000 2.153 63 E HA -0.034 4.317 4.350 0.001 0.000 0.194 63 E C 0.780 177.240 176.600 -0.234 0.000 0.988 63 E CA 0.607 56.898 56.400 -0.182 0.000 0.811 63 E CB -0.037 29.550 29.700 -0.188 0.000 0.746 63 E HN 0.361 nan 8.360 nan 0.000 0.466 64 N N 0.765 119.259 118.700 -0.344 0.000 2.314 64 N HA -0.006 4.735 4.740 0.001 0.000 0.200 64 N C -0.394 174.991 175.510 -0.208 0.000 1.135 64 N CA 0.108 52.959 53.050 -0.332 0.000 0.835 64 N CB 0.440 38.611 38.487 -0.526 0.000 0.989 64 N HN 0.052 nan 8.380 nan 0.000 0.478 65 N N -0.085 118.517 118.700 -0.163 0.000 2.747 65 N HA -0.145 4.596 4.740 0.001 0.000 0.249 65 N C -1.250 174.197 175.510 -0.105 0.000 1.107 65 N CA 0.404 53.384 53.050 -0.116 0.000 0.707 65 N CB -1.320 37.107 38.487 -0.101 0.000 1.054 65 N HN -0.023 nan 8.380 nan 0.000 0.555 66 V N 0.711 120.554 119.914 -0.118 0.000 2.394 66 V HA 0.410 4.530 4.120 0.001 0.000 0.282 66 V C -1.845 174.209 176.094 -0.066 0.000 1.031 66 V CA -1.480 60.765 62.300 -0.091 0.000 0.881 66 V CB 1.697 33.456 31.823 -0.106 0.000 0.982 66 V HN -0.035 nan 8.190 nan 0.000 0.451 67 P HA 0.118 nan 4.420 nan 0.000 0.267 67 P C -0.548 176.737 177.300 -0.024 0.000 1.205 67 P CA -0.004 63.076 63.100 -0.033 0.000 0.765 67 P CB 0.477 32.162 31.700 -0.025 0.000 0.828 68 V N 5.064 124.967 119.914 -0.018 0.000 2.432 68 V HA 0.119 4.240 4.120 0.001 0.000 0.271 68 V C 0.570 176.664 176.094 -0.000 0.000 1.046 68 V CA -0.000 62.295 62.300 -0.008 0.000 0.945 68 V CB 0.403 32.223 31.823 -0.006 0.000 0.992 68 V HN 0.471 nan 8.190 nan 0.000 0.471 69 Q N 5.413 125.215 119.800 0.004 0.000 2.509 69 Q HA 0.469 4.810 4.340 0.001 0.000 0.236 69 Q C -0.981 175.028 176.000 0.015 0.000 1.073 69 Q CA -0.291 55.517 55.803 0.007 0.000 0.867 69 Q CB 1.499 30.239 28.738 0.005 0.000 1.181 69 Q HN 0.651 nan 8.270 nan 0.000 0.526 70 L N 2.752 123.986 121.223 0.019 0.000 2.319 70 L HA 0.289 4.630 4.340 0.001 0.000 0.280 70 L C 0.950 177.835 176.870 0.025 0.000 1.099 70 L CA -0.265 54.591 54.840 0.027 0.000 0.828 70 L CB 0.558 42.637 42.059 0.032 0.000 1.150 70 L HN 0.559 nan 8.230 nan 0.000 0.442 71 T N -0.618 113.953 114.554 0.029 0.000 2.884 71 T HA 0.314 4.665 4.350 0.001 0.000 0.277 71 T C 0.383 175.100 174.700 0.028 0.000 0.976 71 T CA -0.824 61.291 62.100 0.025 0.000 0.956 71 T CB 1.205 70.088 68.868 0.026 0.000 1.113 71 T HN 0.427 nan 8.240 nan 0.000 0.554 72 S N 0.579 116.293 115.700 0.023 0.000 2.525 72 S HA 0.254 4.724 4.470 0.001 0.000 0.285 72 S C 0.034 174.650 174.600 0.027 0.000 1.283 72 S CA -0.462 57.752 58.200 0.022 0.000 1.072 72 S CB -0.596 62.614 63.200 0.017 0.000 0.867 72 S HN 0.486 nan 8.310 nan 0.000 0.492 73 I N 3.517 124.105 120.570 0.030 0.000 2.371 73 I HA 0.130 4.301 4.170 0.001 0.000 0.290 73 I C 0.760 176.892 176.117 0.025 0.000 1.028 73 I CA 0.224 61.545 61.300 0.034 0.000 1.345 73 I CB 1.093 39.119 38.000 0.044 0.000 1.407 73 I HN 0.627 nan 8.210 nan 0.000 0.501 74 S N 5.203 120.916 115.700 0.022 0.000 2.584 74 S HA 0.677 5.148 4.470 0.001 0.000 0.273 74 S C 0.212 174.819 174.600 0.012 0.000 1.311 74 S CA -1.035 57.173 58.200 0.014 0.000 1.034 74 S CB 1.216 64.422 63.200 0.010 0.000 0.939 74 S HN 0.778 nan 8.310 nan 0.000 0.513 75 A N 3.659 126.484 122.820 0.007 0.000 2.548 75 A HA 0.428 4.748 4.320 0.001 0.000 0.247 75 A C -1.419 176.175 177.584 0.016 0.000 1.067 75 A CA -0.996 51.045 52.037 0.006 0.000 0.757 75 A CB -0.940 18.056 19.000 -0.006 0.000 0.996 75 A HN 0.766 nan 8.150 nan 0.000 0.504 76 P HA 0.139 nan 4.420 nan 0.000 0.272 76 P C -0.146 177.198 177.300 0.074 0.000 1.223 76 P CA -0.409 62.713 63.100 0.037 0.000 0.784 76 P CB 0.500 32.235 31.700 0.058 0.000 0.923 77 E N 1.369 121.584 120.200 0.024 0.000 2.608 77 E HA -0.152 4.199 4.350 0.001 0.000 0.259 77 E C 0.855 177.431 176.600 -0.039 0.000 0.951 77 E CA 0.266 56.615 56.400 -0.085 0.000 0.945 77 E CB 0.193 29.768 29.700 -0.209 0.000 0.916 77 E HN 0.564 nan 8.360 nan 0.000 0.477 78 H N 2.971 121.878 119.070 -0.273 0.000 3.241 78 H HA 0.302 4.859 4.556 0.001 0.000 0.260 78 H C -0.383 174.834 175.328 -0.185 0.000 1.084 78 H CA -0.388 55.623 56.048 -0.061 0.000 1.203 78 H CB 0.383 30.190 29.762 0.074 0.000 1.524 78 H HN 0.194 nan 8.280 nan 0.000 0.521 79 K N 1.091 120.904 120.400 -0.978 0.000 2.265 79 K HA 0.458 4.778 4.320 0.001 0.000 0.267 79 K C -1.544 174.492 176.600 -0.939 0.000 0.994 79 K CA -0.486 55.408 56.287 -0.655 0.000 0.860 79 K CB 1.559 33.746 32.500 -0.521 0.000 1.099 79 K HN -0.072 nan 8.250 nan 0.000 0.448 80 F N 0.227 119.952 119.950 -0.375 0.000 2.603 80 F HA 0.257 4.785 4.527 0.002 0.000 0.317 80 F C 1.287 176.769 175.800 -0.530 0.000 1.066 80 F CA -0.836 56.781 58.000 -0.638 0.000 0.941 80 F CB 1.809 40.125 39.000 -1.140 0.000 1.291 80 F HN 0.505 nan 8.300 nan 0.000 0.472 81 E N 0.862 120.936 120.200 -0.209 0.000 2.170 81 E HA 0.336 4.686 4.350 0.001 0.000 0.191 81 E C 0.648 177.205 176.600 -0.071 0.000 0.981 81 E CA 0.508 56.860 56.400 -0.079 0.000 0.830 81 E CB 0.439 30.116 29.700 -0.039 0.000 0.775 81 E HN 0.775 nan 8.360 nan 0.000 0.470 82 G N -0.204 108.412 108.800 -0.307 0.000 2.349 82 G HA2 0.134 4.095 3.960 0.001 0.000 0.294 82 G HA3 0.134 4.095 3.960 0.001 0.000 0.294 82 G C -0.277 174.515 174.900 -0.179 0.000 1.380 82 G CA -0.752 44.277 45.100 -0.119 0.000 0.811 82 G HN 0.029 nan 8.290 nan 0.000 0.519 83 L N 0.271 121.538 121.223 0.073 0.000 2.042 83 L HA 0.023 4.364 4.340 0.001 0.000 0.210 83 L C 2.858 179.827 176.870 0.165 0.000 1.076 83 L CA 3.418 58.349 54.840 0.152 0.000 0.749 83 L CB -0.619 41.559 42.059 0.198 0.000 0.893 83 L HN 0.677 nan 8.230 nan 0.000 0.432 84 T N -1.027 113.582 114.554 0.092 0.000 2.708 84 T HA -0.251 4.100 4.350 0.001 0.000 0.266 84 T C 1.779 176.534 174.700 0.091 0.000 1.037 84 T CA 1.640 63.794 62.100 0.091 0.000 1.146 84 T CB -0.240 68.655 68.868 0.045 0.000 0.865 84 T HN 0.466 nan 8.240 nan 0.000 0.435 85 Q N 0.214 120.027 119.800 0.021 0.000 2.124 85 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 85 Q C 2.359 178.347 176.000 -0.020 0.000 0.977 85 Q CA 1.232 57.035 55.803 0.001 0.000 0.850 85 Q CB -0.292 28.424 28.738 -0.037 0.000 0.901 85 Q HN 0.542 nan 8.270 nan 0.000 0.429 86 I N -0.167 120.329 120.570 -0.123 0.000 2.179 86 I HA -0.284 3.887 4.170 0.001 0.000 0.242 86 I C 1.808 177.825 176.117 -0.167 0.000 1.088 86 I CA 1.264 62.389 61.300 -0.291 0.000 1.357 86 I CB -0.222 37.477 38.000 -0.503 0.000 1.051 86 I HN 0.172 nan 8.210 nan 0.000 0.409 87 F N 0.629 120.601 119.950 0.035 0.000 2.367 87 F HA -0.135 4.392 4.527 0.001 0.000 0.298 87 F C 2.629 178.542 175.800 0.189 0.000 1.094 87 F CA 0.978 59.073 58.000 0.158 0.000 1.409 87 F CB -0.383 38.679 39.000 0.103 0.000 1.064 87 F HN 0.046 nan 8.300 nan 0.000 0.528 88 Q N 0.392 120.348 119.800 0.261 0.000 2.030 88 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 88 Q C 2.181 178.288 176.000 0.178 0.000 0.986 88 Q CA 1.637 57.570 55.803 0.217 0.000 0.843 88 Q CB -0.245 28.574 28.738 0.135 0.000 0.904 88 Q HN 0.377 nan 8.270 nan 0.000 0.420 89 K N 0.261 120.718 120.400 0.095 0.000 2.032 89 K HA -0.147 4.174 4.320 0.001 0.000 0.209 89 K C 2.154 178.784 176.600 0.050 0.000 1.048 89 K CA 1.170 57.485 56.287 0.047 0.000 0.927 89 K CB -0.233 32.277 32.500 0.016 0.000 0.712 89 K HN 0.157 nan 8.250 nan 0.000 0.441 90 A N 0.897 123.745 122.820 0.047 0.000 1.883 90 A HA -0.224 4.097 4.320 0.001 0.000 0.217 90 A C 2.092 179.743 177.584 0.112 0.000 1.186 90 A CA 1.478 53.553 52.037 0.062 0.000 0.624 90 A CB -0.819 18.264 19.000 0.138 0.000 0.822 90 A HN 0.408 nan 8.150 nan 0.000 0.444 91 Y N 0.926 121.292 120.300 0.110 0.000 2.145 91 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 91 Y C 2.193 178.135 175.900 0.070 0.000 1.145 91 Y CA 1.995 60.167 58.100 0.120 0.000 1.148 91 Y CB -0.663 37.914 38.460 0.195 0.000 0.981 91 Y HN 0.516 nan 8.280 nan 0.000 0.507 92 E N -1.434 118.753 120.200 -0.022 0.000 2.118 92 E HA -0.302 4.049 4.350 0.001 0.000 0.195 92 E C 2.041 178.619 176.600 -0.038 0.000 0.992 92 E CA 1.420 57.751 56.400 -0.115 0.000 0.804 92 E CB -0.345 29.340 29.700 -0.026 0.000 0.741 92 E HN 0.585 nan 8.360 nan 0.000 0.458 93 H N 1.039 120.069 119.070 -0.067 0.000 2.321 93 H HA -0.088 4.469 4.556 0.001 0.000 0.300 93 H C 1.887 177.218 175.328 0.005 0.000 1.087 93 H CA 1.613 57.644 56.048 -0.029 0.000 1.319 93 H CB 0.203 29.916 29.762 -0.082 0.000 1.379 93 H HN 0.034 nan 8.280 nan 0.000 0.501 94 E N 0.579 120.714 120.200 -0.108 0.000 2.110 94 E HA -0.181 4.170 4.350 0.001 0.000 0.193 94 E C 2.269 178.779 176.600 -0.150 0.000 0.988 94 E CA 1.000 57.313 56.400 -0.145 0.000 0.804 94 E CB -0.208 29.443 29.700 -0.082 0.000 0.745 94 E HN 0.692 nan 8.360 nan 0.000 0.458 95 Q N -0.227 119.462 119.800 -0.186 0.000 2.096 95 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 95 Q C 2.286 178.217 176.000 -0.115 0.000 0.982 95 Q CA 1.475 57.169 55.803 -0.182 0.000 0.850 95 Q CB -0.327 28.242 28.738 -0.282 0.000 0.901 95 Q HN 0.500 nan 8.270 nan 0.000 0.422 96 H N 0.312 119.268 119.070 -0.191 0.000 2.389 96 H HA -0.096 4.461 4.556 0.001 0.000 0.299 96 H C 1.859 177.078 175.328 -0.182 0.000 1.081 96 H CA 1.002 56.953 56.048 -0.161 0.000 1.345 96 H CB 0.309 29.990 29.762 -0.135 0.000 1.393 96 H HN 0.167 nan 8.280 nan 0.000 0.520 97 I N 0.868 121.202 120.570 -0.393 0.000 2.179 97 I HA -0.220 3.951 4.170 0.001 0.000 0.242 97 I C 2.611 178.527 176.117 -0.336 0.000 1.088 97 I CA 0.854 61.913 61.300 -0.401 0.000 1.357 97 I CB -1.299 36.526 38.000 -0.293 0.000 1.051 97 I HN 0.218 nan 8.210 nan 0.000 0.409 98 S N 0.325 115.873 115.700 -0.253 0.000 2.365 98 S HA -0.264 4.206 4.470 0.001 0.000 0.225 98 S C 1.949 176.422 174.600 -0.211 0.000 1.039 98 S CA 1.707 59.776 58.200 -0.217 0.000 1.033 98 S CB -0.338 62.791 63.200 -0.118 0.000 0.887 98 S HN 0.495 nan 8.310 nan 0.000 0.447 99 E N 1.025 121.111 120.200 -0.191 0.000 2.077 99 E HA -0.166 4.185 4.350 0.001 0.000 0.193 99 E C 2.185 178.678 176.600 -0.179 0.000 0.989 99 E CA 1.458 57.767 56.400 -0.152 0.000 0.800 99 E CB -0.137 29.501 29.700 -0.102 0.000 0.746 99 E HN 0.632 nan 8.360 nan 0.000 0.452 100 S N 0.289 115.826 115.700 -0.272 0.000 2.383 100 S HA -0.135 4.336 4.470 0.001 0.000 0.227 100 S C 2.054 176.542 174.600 -0.187 0.000 1.026 100 S CA 0.913 58.972 58.200 -0.235 0.000 0.981 100 S CB -0.521 62.484 63.200 -0.324 0.000 0.818 100 S HN 0.305 nan 8.310 nan 0.000 0.472 101 I N 2.627 123.047 120.570 -0.250 0.000 2.142 101 I HA -0.206 3.965 4.170 0.001 0.000 0.240 101 I C 2.429 178.428 176.117 -0.198 0.000 1.078 101 I CA 1.350 62.483 61.300 -0.278 0.000 1.343 101 I CB -0.688 37.014 38.000 -0.496 0.000 1.046 101 I HN 0.278 nan 8.210 nan 0.000 0.405 102 N N 1.009 119.604 118.700 -0.176 0.000 2.137 102 N HA -0.256 4.485 4.740 0.001 0.000 0.190 102 N C 1.557 177.032 175.510 -0.058 0.000 1.017 102 N CA 1.423 54.405 53.050 -0.113 0.000 0.859 102 N CB -0.857 37.573 38.487 -0.095 0.000 1.002 102 N HN 0.488 nan 8.380 nan 0.000 0.428 103 N N 0.860 119.525 118.700 -0.057 0.000 2.142 103 N HA -0.067 4.673 4.740 0.001 0.000 0.186 103 N C 1.690 177.212 175.510 0.020 0.000 1.023 103 N CA 0.694 53.736 53.050 -0.013 0.000 0.852 103 N CB 0.067 38.538 38.487 -0.027 0.000 0.998 103 N HN 0.200 nan 8.380 nan 0.000 0.424 104 I N 0.696 121.260 120.570 -0.011 0.000 2.202 104 I HA -0.202 3.969 4.170 0.001 0.000 0.242 104 I C 2.326 178.478 176.117 0.060 0.000 1.091 104 I CA 0.675 61.988 61.300 0.022 0.000 1.368 104 I CB -0.296 37.704 38.000 -0.000 0.000 1.058 104 I HN -0.041 nan 8.210 nan 0.000 0.410 105 V N 1.087 121.004 119.914 0.005 0.000 2.343 105 V HA -0.331 3.789 4.120 0.001 0.000 0.247 105 V C 2.223 178.397 176.094 0.133 0.000 1.051 105 V CA 2.432 64.754 62.300 0.036 0.000 1.036 105 V CB -0.710 31.058 31.823 -0.092 0.000 0.654 105 V HN 0.477 nan 8.190 nan 0.000 0.451 106 D N -0.722 119.731 120.400 0.087 0.000 2.117 106 D HA -0.253 4.387 4.640 0.001 0.000 0.197 106 D C 2.068 178.412 176.300 0.074 0.000 0.987 106 D CA 1.691 55.739 54.000 0.080 0.000 0.829 106 D CB -0.154 40.676 40.800 0.050 0.000 0.961 106 D HN 0.644 nan 8.370 nan 0.000 0.460 107 H N -0.882 118.198 119.070 0.016 0.000 2.423 107 H HA 0.105 4.662 4.556 0.001 0.000 0.297 107 H C 1.891 177.220 175.328 0.003 0.000 1.075 107 H CA 1.505 57.558 56.048 0.008 0.000 1.342 107 H CB -0.065 29.702 29.762 0.008 0.000 1.395 107 H HN 0.195 nan 8.280 nan 0.000 0.530 108 A N 0.508 123.407 122.820 0.133 0.000 1.902 108 A HA -0.119 4.201 4.320 0.001 0.000 0.217 108 A C 2.411 179.926 177.584 -0.116 0.000 1.181 108 A CA 1.558 53.631 52.037 0.061 0.000 0.623 108 A CB -0.707 18.380 19.000 0.145 0.000 0.818 108 A HN 0.484 nan 8.150 nan 0.000 0.443 109 I N -0.518 120.004 120.570 -0.080 0.000 2.142 109 I HA -0.300 3.871 4.170 0.001 0.000 0.240 109 I C 2.511 178.534 176.117 -0.157 0.000 1.078 109 I CA 1.800 62.994 61.300 -0.175 0.000 1.343 109 I CB -0.338 37.630 38.000 -0.054 0.000 1.046 109 I HN 0.276 nan 8.210 nan 0.000 0.405 110 K N 0.621 120.933 120.400 -0.147 0.000 2.063 110 K HA -0.172 4.148 4.320 0.001 0.000 0.208 110 K C 1.975 178.464 176.600 -0.186 0.000 1.048 110 K CA 1.970 58.154 56.287 -0.171 0.000 0.928 110 K CB -0.234 32.127 32.500 -0.231 0.000 0.713 110 K HN 0.409 nan 8.250 nan 0.000 0.442 111 S N 0.264 115.827 115.700 -0.228 0.000 2.631 111 S HA 0.100 4.571 4.470 0.001 0.000 0.217 111 S C 0.095 174.635 174.600 -0.099 0.000 0.958 111 S CA -0.112 57.999 58.200 -0.149 0.000 0.920 111 S CB -0.122 63.008 63.200 -0.117 0.000 0.776 111 S HN 0.206 nan 8.310 nan 0.000 0.517 112 K N 0.575 120.884 120.400 -0.151 0.000 3.160 112 K HA -0.165 4.156 4.320 0.001 0.000 0.280 112 K C -0.763 175.730 176.600 -0.177 0.000 1.154 112 K CA 0.911 57.107 56.287 -0.152 0.000 0.822 112 K CB -1.821 30.692 32.500 0.021 0.000 1.239 112 K HN 0.466 nan 8.250 nan 0.000 0.489 113 D N 0.719 120.992 120.400 -0.212 0.000 2.517 113 D HA 0.061 4.702 4.640 0.001 0.000 0.220 113 D C 0.871 177.125 176.300 -0.077 0.000 1.158 113 D CA -0.093 53.870 54.000 -0.060 0.000 0.992 113 D CB 0.259 41.081 40.800 0.036 0.000 1.058 113 D HN 0.205 nan 8.370 nan 0.000 0.516 114 H N 1.615 120.754 119.070 0.114 0.000 2.535 114 H HA 0.086 4.642 4.556 0.001 0.000 0.273 114 H C 1.697 177.156 175.328 0.219 0.000 0.983 114 H CA 0.818 56.951 56.048 0.142 0.000 1.238 114 H CB 0.494 30.275 29.762 0.031 0.000 1.412 114 H HN 0.487 nan 8.280 nan 0.000 0.562 115 A N 0.614 123.603 122.820 0.281 0.000 1.877 115 A HA -0.144 4.177 4.320 0.001 0.000 0.216 115 A C 2.535 180.323 177.584 0.340 0.000 1.186 115 A CA 1.978 54.189 52.037 0.291 0.000 0.620 115 A CB -0.773 18.379 19.000 0.252 0.000 0.822 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 T N -0.825 113.926 114.554 0.327 0.000 2.777 116 T HA -0.117 4.233 4.350 0.001 0.000 0.266 116 T C 1.609 176.423 174.700 0.190 0.000 1.040 116 T CA 1.452 63.716 62.100 0.273 0.000 1.141 116 T CB -0.427 68.605 68.868 0.273 0.000 0.868 116 T HN 0.471 nan 8.240 nan 0.000 0.444 117 F N 2.772 122.765 119.950 0.072 0.000 2.091 117 F HA -0.198 4.330 4.527 0.001 0.000 0.299 117 F C 2.355 178.186 175.800 0.052 0.000 1.103 117 F CA 1.564 59.591 58.000 0.044 0.000 1.228 117 F CB -0.329 38.712 39.000 0.068 0.000 0.984 117 F HN 0.108 nan 8.300 nan 0.000 0.477 118 N N 0.102 118.987 118.700 0.308 0.000 2.106 118 N HA -0.268 4.473 4.740 0.001 0.000 0.188 118 N C 2.190 177.733 175.510 0.056 0.000 1.029 118 N CA 1.661 54.826 53.050 0.191 0.000 0.848 118 N CB -0.621 38.026 38.487 0.266 0.000 1.007 118 N HN 0.455 nan 8.380 nan 0.000 0.423 119 F N 1.792 121.700 119.950 -0.071 0.000 2.161 119 F HA -0.093 4.434 4.527 0.001 0.000 0.300 119 F C 2.053 177.707 175.800 -0.243 0.000 1.089 119 F CA 1.105 59.005 58.000 -0.166 0.000 1.282 119 F CB -0.222 38.406 39.000 -0.620 0.000 1.010 119 F HN 0.009 nan 8.300 nan 0.000 0.485 120 L N 0.227 121.163 121.223 -0.479 0.000 2.465 120 L HA -0.138 4.203 4.340 0.001 0.000 0.224 120 L C 2.319 178.737 176.870 -0.753 0.000 1.145 120 L CA 0.186 54.606 54.840 -0.699 0.000 0.834 120 L CB -0.611 41.213 42.059 -0.391 0.000 0.944 120 L HN 0.206 nan 8.230 nan 0.000 0.451 121 Q N 0.171 119.639 119.800 -0.552 0.000 2.084 121 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 121 Q C 2.057 177.865 176.000 -0.320 0.000 0.978 121 Q CA 1.836 57.397 55.803 -0.404 0.000 0.844 121 Q CB -0.510 28.083 28.738 -0.242 0.000 0.898 121 Q HN 0.757 nan 8.270 nan 0.000 0.426 122 W N -0.295 120.852 121.300 -0.255 0.000 2.350 122 W HA -0.218 4.443 4.660 0.002 0.000 0.289 122 W C 1.638 178.069 176.519 -0.147 0.000 1.215 122 W CA 0.841 58.071 57.345 -0.192 0.000 1.236 122 W CB -1.218 28.110 29.460 -0.219 0.000 1.130 122 W HN 0.090 nan 8.180 nan 0.000 0.541 123 Y N 2.341 121.769 120.300 -1.453 0.000 2.206 123 Y HA -0.113 4.438 4.550 0.001 0.000 0.292 123 Y C 2.716 178.200 175.900 -0.694 0.000 1.123 123 Y CA 1.645 58.863 58.100 -1.470 0.000 1.142 123 Y CB -1.002 36.333 38.460 -1.875 0.000 1.006 123 Y HN -0.178 nan 8.280 nan 0.000 0.518 124 V N 0.685 120.248 119.914 -0.585 0.000 2.282 124 V HA -0.371 3.749 4.120 0.001 0.000 0.249 124 V C 2.724 178.673 176.094 -0.241 0.000 1.057 124 V CA 2.084 64.126 62.300 -0.430 0.000 1.032 124 V CB -1.739 29.865 31.823 -0.365 0.000 0.645 124 V HN 0.488 nan 8.190 nan 0.000 0.447 125 A N -0.403 122.318 122.820 -0.166 0.000 1.877 125 A HA -0.234 4.087 4.320 0.001 0.000 0.216 125 A C 2.198 179.805 177.584 0.039 0.000 1.186 125 A CA 1.887 53.907 52.037 -0.028 0.000 0.620 125 A CB -0.501 18.502 19.000 0.005 0.000 0.822 125 A HN 0.631 nan 8.150 nan 0.000 0.443 126 E N -1.036 119.187 120.200 0.038 0.000 2.106 126 E HA -0.234 4.117 4.350 0.001 0.000 0.192 126 E C 2.240 178.892 176.600 0.087 0.000 0.984 126 E CA 1.293 57.764 56.400 0.118 0.000 0.806 126 E CB -0.123 29.720 29.700 0.239 0.000 0.750 126 E HN 0.670 nan 8.360 nan 0.000 0.458 127 Q N 0.542 120.307 119.800 -0.058 0.000 2.079 127 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 127 Q C 1.892 177.904 176.000 0.019 0.000 0.974 127 Q CA 1.879 57.639 55.803 -0.072 0.000 0.840 127 Q CB -0.355 28.176 28.738 -0.345 0.000 0.898 127 Q HN 0.373 nan 8.270 nan 0.000 0.430 128 H N 0.264 119.294 119.070 -0.068 0.000 2.321 128 H HA -0.086 4.471 4.556 0.001 0.000 0.300 128 H C 1.862 177.223 175.328 0.054 0.000 1.087 128 H CA 2.155 58.194 56.048 -0.015 0.000 1.319 128 H CB -0.122 29.618 29.762 -0.037 0.000 1.379 128 H HN 0.531 nan 8.280 nan 0.000 0.501 129 E N 0.171 120.368 120.200 -0.005 0.000 2.085 129 E HA -0.235 4.116 4.350 0.001 0.000 0.194 129 E C 2.017 178.646 176.600 0.048 0.000 0.994 129 E CA 1.565 57.960 56.400 -0.009 0.000 0.801 129 E CB -0.025 29.722 29.700 0.078 0.000 0.743 129 E HN 0.709 nan 8.360 nan 0.000 0.453 130 E N 0.287 120.570 120.200 0.139 0.000 2.051 130 E HA -0.214 4.137 4.350 0.001 0.000 0.192 130 E C 2.106 178.901 176.600 0.325 0.000 0.991 130 E CA 1.126 57.691 56.400 0.276 0.000 0.799 130 E CB -0.073 29.848 29.700 0.368 0.000 0.748 130 E HN 0.323 nan 8.360 nan 0.000 0.449 131 E N 0.476 120.784 120.200 0.181 0.000 2.085 131 E HA -0.193 4.158 4.350 0.001 0.000 0.194 131 E C 2.110 178.843 176.600 0.221 0.000 0.994 131 E CA 1.167 57.698 56.400 0.219 0.000 0.801 131 E CB 0.171 29.941 29.700 0.117 0.000 0.743 131 E HN 0.054 nan 8.360 nan 0.000 0.453 132 V N 1.268 121.182 119.914 -0.001 0.000 2.343 132 V HA -0.254 3.867 4.120 0.001 0.000 0.247 132 V C 2.432 178.526 176.094 -0.000 0.000 1.051 132 V CA 1.508 63.776 62.300 -0.054 0.000 1.036 132 V CB -0.504 31.207 31.823 -0.188 0.000 0.654 132 V HN 0.339 nan 8.190 nan 0.000 0.451 133 L N -0.425 120.826 121.223 0.047 0.000 2.042 133 L HA -0.137 4.204 4.340 0.001 0.000 0.210 133 L C 2.149 178.989 176.870 -0.051 0.000 1.076 133 L CA 2.092 56.931 54.840 -0.000 0.000 0.749 133 L CB -0.760 41.320 42.059 0.034 0.000 0.893 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 F N 0.000 119.984 119.950 0.057 0.000 2.186 134 F HA -0.155 4.373 4.527 0.001 0.000 0.299 134 F C 2.535 178.237 175.800 -0.163 0.000 1.090 134 F CA 1.598 59.655 58.000 0.095 0.000 1.307 134 F CB -0.596 38.559 39.000 0.259 0.000 1.019 134 F HN 0.078 nan 8.300 nan 0.000 0.489 135 K N 0.772 121.040 120.400 -0.220 0.000 2.032 135 K HA -0.217 4.104 4.320 0.001 0.000 0.209 135 K C 1.478 177.894 176.600 -0.306 0.000 1.048 135 K CA 2.112 58.031 56.287 -0.614 0.000 0.927 135 K CB -0.578 31.659 32.500 -0.438 0.000 0.712 135 K HN 0.168 nan 8.250 nan 0.000 0.441 136 D N 0.655 120.947 120.400 -0.180 0.000 2.117 136 D HA -0.094 4.547 4.640 0.001 0.000 0.198 136 D C 2.108 178.310 176.300 -0.163 0.000 0.982 136 D CA 1.043 54.960 54.000 -0.139 0.000 0.828 136 D CB -0.148 40.599 40.800 -0.088 0.000 0.967 136 D HN 0.303 nan 8.370 nan 0.000 0.464 137 I N 0.579 121.015 120.570 -0.222 0.000 2.252 137 I HA -0.189 3.981 4.170 0.001 0.000 0.245 137 I C 2.565 178.469 176.117 -0.354 0.000 1.102 137 I CA 0.440 61.536 61.300 -0.340 0.000 1.385 137 I CB -0.081 37.537 38.000 -0.637 0.000 1.064 137 I HN 0.021 nan 8.210 nan 0.000 0.414 138 L N 0.656 121.740 121.223 -0.232 0.000 2.012 138 L HA -0.294 4.047 4.340 0.001 0.000 0.210 138 L C 2.191 178.964 176.870 -0.162 0.000 1.073 138 L CA 1.891 56.647 54.840 -0.141 0.000 0.748 138 L CB -0.509 41.506 42.059 -0.073 0.000 0.891 138 L HN 0.286 nan 8.230 nan 0.000 0.431 139 D N -0.178 120.114 120.400 -0.179 0.000 2.116 139 D HA -0.240 4.401 4.640 0.001 0.000 0.193 139 D C 2.110 178.298 176.300 -0.187 0.000 0.998 139 D CA 1.268 55.174 54.000 -0.157 0.000 0.836 139 D CB 0.029 40.741 40.800 -0.147 0.000 0.951 139 D HN 0.060 nan 8.370 nan 0.000 0.449 140 K N 0.354 120.603 120.400 -0.253 0.000 2.057 140 K HA 0.046 4.367 4.320 0.001 0.000 0.206 140 K C 2.090 178.499 176.600 -0.319 0.000 1.050 140 K CA 0.506 56.576 56.287 -0.363 0.000 0.935 140 K CB -0.402 31.735 32.500 -0.604 0.000 0.715 140 K HN 0.148 nan 8.250 nan 0.000 0.439 141 I N 0.693 121.094 120.570 -0.281 0.000 2.208 141 I HA -0.296 3.874 4.170 0.001 0.000 0.245 141 I C 1.919 177.951 176.117 -0.141 0.000 1.097 141 I CA 1.516 62.687 61.300 -0.215 0.000 1.363 141 I CB -0.232 37.636 38.000 -0.219 0.000 1.051 141 I HN 0.267 nan 8.210 nan 0.000 0.413 142 E N 0.442 120.568 120.200 -0.122 0.000 2.072 142 E HA -0.243 4.107 4.350 0.001 0.000 0.191 142 E C 2.121 178.666 176.600 -0.091 0.000 0.985 142 E CA 1.062 57.413 56.400 -0.083 0.000 0.801 142 E CB -0.178 29.483 29.700 -0.065 0.000 0.750 142 E HN 0.306 nan 8.360 nan 0.000 0.452 143 L N 1.054 122.204 121.223 -0.122 0.000 2.046 143 L HA -0.146 4.195 4.340 0.001 0.000 0.208 143 L C 1.988 178.788 176.870 -0.117 0.000 1.077 143 L CA 1.547 56.315 54.840 -0.121 0.000 0.747 143 L CB -0.115 41.853 42.059 -0.152 0.000 0.896 143 L HN 0.105 nan 8.230 nan 0.000 0.432 144 I N -0.621 119.865 120.570 -0.139 0.000 2.286 144 I HA 0.080 4.251 4.170 0.001 0.000 0.245 144 I C 1.414 177.484 176.117 -0.079 0.000 1.104 144 I CA 0.627 61.857 61.300 -0.117 0.000 1.397 144 I CB -0.838 37.076 38.000 -0.143 0.000 1.072 144 I HN 0.472 nan 8.210 nan 0.000 0.417 145 G N 2.021 110.778 108.800 -0.071 0.000 2.855 145 G HA2 -0.272 3.689 3.960 0.001 0.000 0.352 145 G HA3 -0.272 3.689 3.960 0.001 0.000 0.352 145 G C 0.031 174.913 174.900 -0.031 0.000 1.415 145 G CA 0.072 45.144 45.100 -0.046 0.000 0.871 145 G HN 0.519 nan 8.290 nan 0.000 0.543 146 N N 0.017 118.708 118.700 -0.016 0.000 2.351 146 N HA 0.108 4.848 4.740 0.001 0.000 0.254 146 N C 0.508 176.014 175.510 -0.006 0.000 1.241 146 N CA 0.518 53.570 53.050 0.003 0.000 0.883 146 N CB 0.291 38.796 38.487 0.029 0.000 1.202 146 N HN 1.004 nan 8.380 nan 0.000 0.512 147 E N 1.007 121.186 120.200 -0.034 0.000 2.369 147 E HA 0.049 4.400 4.350 0.001 0.000 0.255 147 E C 0.730 177.268 176.600 -0.102 0.000 1.172 147 E CA -0.437 55.931 56.400 -0.054 0.000 0.932 147 E CB 0.866 30.529 29.700 -0.062 0.000 1.040 147 E HN 0.260 nan 8.360 nan 0.000 0.454 148 N N 1.941 120.567 118.700 -0.122 0.000 1.231 148 N HA -0.384 4.357 4.740 0.001 0.000 0.143 148 N C 0.864 176.316 175.510 -0.096 0.000 0.271 148 N CA 2.726 55.679 53.050 -0.162 0.000 1.117 148 N CB -1.736 36.569 38.487 -0.303 0.000 1.491 148 N HN 0.900 nan 8.380 nan 0.000 0.446 149 H N -0.038 119.062 119.070 0.050 0.000 2.469 149 H HA 0.494 5.051 4.556 0.001 0.000 0.286 149 H C 1.667 177.069 175.328 0.123 0.000 1.106 149 H CA 0.069 56.172 56.048 0.091 0.000 1.055 149 H CB -0.176 29.639 29.762 0.087 0.000 1.618 149 H HN 0.613 nan 8.280 nan 0.000 0.559 150 G N 1.398 110.234 108.800 0.060 0.000 2.418 150 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 150 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 150 G C 1.594 176.535 174.900 0.069 0.000 1.158 150 G CA 0.103 45.232 45.100 0.048 0.000 0.771 150 G HN 0.360 nan 8.290 nan 0.000 0.545 151 L N -0.749 120.530 121.223 0.094 0.000 2.079 151 L HA -0.116 4.224 4.340 0.001 0.000 0.210 151 L C 2.599 179.546 176.870 0.128 0.000 1.081 151 L CA 1.562 56.462 54.840 0.101 0.000 0.752 151 L CB -0.361 41.772 42.059 0.124 0.000 0.896 151 L HN 0.407 nan 8.230 nan 0.000 0.433 152 Y N 0.532 120.874 120.300 0.069 0.000 2.145 152 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 152 Y C 2.330 178.258 175.900 0.047 0.000 1.145 152 Y CA 1.562 59.698 58.100 0.061 0.000 1.148 152 Y CB -0.369 38.132 38.460 0.069 0.000 0.981 152 Y HN 0.003 nan 8.280 nan 0.000 0.507 153 L N 0.018 121.184 121.223 -0.096 0.000 2.012 153 L HA -0.262 4.079 4.340 0.001 0.000 0.210 153 L C 2.840 179.610 176.870 -0.167 0.000 1.073 153 L CA 1.391 56.116 54.840 -0.192 0.000 0.748 153 L CB -1.192 40.867 42.059 0.001 0.000 0.891 153 L HN 0.388 nan 8.230 nan 0.000 0.431 154 A N -0.132 122.625 122.820 -0.105 0.000 1.908 154 A HA -0.305 4.016 4.320 0.001 0.000 0.218 154 A C 1.960 179.483 177.584 -0.101 0.000 1.181 154 A CA 2.258 54.229 52.037 -0.111 0.000 0.627 154 A CB -0.691 18.243 19.000 -0.109 0.000 0.818 154 A HN 0.463 nan 8.150 nan 0.000 0.445 155 D N -1.311 119.027 120.400 -0.103 0.000 2.144 155 D HA -0.131 4.510 4.640 0.001 0.000 0.200 155 D C 2.106 178.321 176.300 -0.143 0.000 0.978 155 D CA 1.166 55.112 54.000 -0.091 0.000 0.833 155 D CB -0.013 40.771 40.800 -0.025 0.000 0.961 155 D HN 0.327 nan 8.370 nan 0.000 0.470 156 Q N -0.896 118.755 119.800 -0.248 0.000 2.172 156 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 156 Q C 1.827 177.739 176.000 -0.146 0.000 0.964 156 Q CA 0.693 56.348 55.803 -0.245 0.000 0.855 156 Q CB -0.514 27.966 28.738 -0.431 0.000 0.918 156 Q HN 0.524 nan 8.270 nan 0.000 0.444 157 Y N 1.248 121.404 120.300 -0.240 0.000 2.145 157 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 157 Y C 2.181 177.935 175.900 -0.243 0.000 1.145 157 Y CA 1.299 59.267 58.100 -0.221 0.000 1.148 157 Y CB -0.254 38.066 38.460 -0.233 0.000 0.981 157 Y HN -0.154 nan 8.280 nan 0.000 0.507 158 V N 0.912 120.665 119.914 -0.269 0.000 2.407 158 V HA -0.319 3.802 4.120 0.001 0.000 0.248 158 V C 2.413 178.349 176.094 -0.263 0.000 1.055 158 V CA 2.281 64.337 62.300 -0.407 0.000 1.049 158 V CB -0.756 30.845 31.823 -0.370 0.000 0.662 158 V HN 0.342 nan 8.190 nan 0.000 0.455 159 K N 0.369 120.673 120.400 -0.160 0.000 2.032 159 K HA -0.170 4.151 4.320 0.001 0.000 0.209 159 K C 2.198 178.738 176.600 -0.101 0.000 1.048 159 K CA 1.711 57.949 56.287 -0.082 0.000 0.927 159 K CB -0.648 31.814 32.500 -0.063 0.000 0.712 159 K HN 0.504 nan 8.250 nan 0.000 0.441 160 G N 1.110 109.806 108.800 -0.174 0.000 2.422 160 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 160 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 160 G C 1.478 176.260 174.900 -0.197 0.000 1.146 160 G CA 0.928 45.921 45.100 -0.177 0.000 0.769 160 G HN 0.267 nan 8.290 nan 0.000 0.547 161 I N 1.235 121.623 120.570 -0.303 0.000 2.202 161 I HA -0.138 4.033 4.170 0.001 0.000 0.242 161 I C 3.299 179.407 176.117 -0.015 0.000 1.091 161 I CA 0.900 62.060 61.300 -0.234 0.000 1.368 161 I CB -0.230 37.525 38.000 -0.409 0.000 1.058 161 I HN 0.239 nan 8.210 nan 0.000 0.410 162 A N 0.808 123.677 122.820 0.082 0.000 1.908 162 A HA -0.244 4.077 4.320 0.001 0.000 0.218 162 A C 2.322 179.953 177.584 0.079 0.000 1.181 162 A CA 1.766 53.912 52.037 0.181 0.000 0.627 162 A CB -0.473 18.660 19.000 0.221 0.000 0.818 162 A HN 0.322 nan 8.150 nan 0.000 0.445 163 K N 0.085 120.504 120.400 0.033 0.000 2.155 163 K HA -0.090 4.231 4.320 0.001 0.000 0.203 163 K C 2.327 178.932 176.600 0.008 0.000 1.052 163 K CA 1.400 57.699 56.287 0.020 0.000 0.948 163 K CB -0.140 32.362 32.500 0.002 0.000 0.728 163 K HN 0.678 nan 8.250 nan 0.000 0.448 164 S N 0.618 116.313 115.700 -0.009 0.000 2.453 164 S HA -0.050 4.420 4.470 0.001 0.000 0.231 164 S C 1.810 176.413 174.600 0.005 0.000 1.005 164 S CA 0.495 58.687 58.200 -0.014 0.000 0.949 164 S CB -0.027 63.148 63.200 -0.041 0.000 0.774 164 S HN 0.226 nan 8.310 nan 0.000 0.510 165 R N 0.875 121.388 120.500 0.021 0.000 2.223 165 R HA 0.267 4.607 4.340 0.001 0.000 0.198 165 R C 2.222 178.542 176.300 0.032 0.000 0.984 165 R CA 0.421 56.540 56.100 0.032 0.000 1.018 165 R CB -0.037 30.294 30.300 0.051 0.000 0.945 165 R HN 0.404 nan 8.270 nan 0.000 0.479 166 K N 0.109 120.529 120.400 0.034 0.000 1.985 166 K HA -0.035 4.286 4.320 0.001 0.000 0.210 166 K C 1.059 177.674 176.600 0.025 0.000 1.047 166 K CA 1.188 57.496 56.287 0.034 0.000 0.932 166 K CB -0.018 32.506 32.500 0.040 0.000 0.716 166 K HN -0.053 nan 8.250 nan 0.000 0.439 1002 Q N 0.485 120.101 119.800 -0.308 0.000 2.156 1002 Q HA -0.228 4.113 4.340 0.001 0.000 0.292 1002 Q C 0.578 176.489 176.000 -0.148 0.000 1.057 1002 Q CA 0.778 56.462 55.803 -0.197 0.000 0.965 1002 Q CB -1.882 26.805 28.738 -0.085 0.000 1.351 1002 Q HN 0.246 nan 8.270 nan 0.000 0.559 1003 S N -0.550 114.900 115.700 -0.416 0.000 2.993 1003 S HA -0.326 4.145 4.470 0.001 0.000 0.434 1003 S C 0.774 175.022 174.600 -0.588 0.000 0.945 1003 S CA 0.992 58.988 58.200 -0.341 0.000 1.149 1003 S CB -1.215 61.897 63.200 -0.147 0.000 0.823 1003 S HN 0.768 nan 8.310 nan 0.000 0.473 1004 H N 2.116 121.219 119.070 0.055 0.000 2.315 1004 H HA -0.283 4.274 4.556 0.001 0.000 0.336 1004 H C 1.196 176.558 175.328 0.058 0.000 0.907 1004 H CA 1.195 57.247 56.048 0.006 0.000 1.144 1004 H CB -1.343 28.424 29.762 0.007 0.000 1.498 1004 H HN 0.866 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.089 119.070 0.032 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.001 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.046 0.000 1.023 1005 H CB 0.000 29.775 29.762 0.022 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496