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 1h6y_1_A DATA FIRST_RESID 4 DATA SEQUENCE PDANGYYYHD TFEGSVGQWT ARGPAEVLLS GRTAYKGSES LLVRNRTAAW DATA SEQUENCE NGAQRALNPR TFVPGNTYCF SVVASFIEGA SSTTFCMKLQ YVDGSGTQRY DATA SEQUENCE DTIDMKTVGP NQWVHLYNPQ YRIPSDATDM YVYVATADDT INFYIDEAIG DATA SEQUENCE AVAGTVI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.186 177.300 -0.189 0.000 1.155 4 P CA 0.000 62.905 63.100 -0.325 0.000 0.800 4 P CB 0.000 31.524 31.700 -0.293 0.000 0.726 5 D N 0.799 121.109 120.400 -0.150 0.000 2.349 5 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 5 D C 1.337 177.532 176.300 -0.176 0.000 1.315 5 D CA 0.133 54.062 54.000 -0.119 0.000 0.937 5 D CB 0.330 41.088 40.800 -0.070 0.000 1.133 5 D HN 0.204 nan 8.370 nan 0.000 0.489 6 A N 0.047 122.773 122.820 -0.156 0.000 2.084 6 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 6 A C 1.638 179.083 177.584 -0.232 0.000 1.161 6 A CA 1.326 53.267 52.037 -0.161 0.000 0.653 6 A CB -0.647 18.278 19.000 -0.124 0.000 0.802 6 A HN 0.612 nan 8.150 nan 0.000 0.457 7 N N -1.458 117.012 118.700 -0.383 0.000 2.205 7 N HA 0.184 4.924 4.740 -0.000 0.000 0.201 7 N C 0.940 176.166 175.510 -0.474 0.000 1.128 7 N CA 0.842 53.571 53.050 -0.536 0.000 0.867 7 N CB 0.704 38.627 38.487 -0.940 0.000 0.996 7 N HN 0.595 nan 8.380 nan 0.000 0.503 8 G N 0.851 109.452 108.800 -0.331 0.000 2.132 8 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.234 8 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.234 8 G C -0.256 174.561 174.900 -0.139 0.000 0.989 8 G CA -0.217 44.749 45.100 -0.223 0.000 0.676 8 G HN 0.425 nan 8.290 nan 0.000 0.522 9 Y N -1.146 118.981 120.300 -0.288 0.000 2.320 9 Y HA 0.508 5.058 4.550 -0.000 0.000 0.324 9 Y C 1.439 177.154 175.900 -0.308 0.000 1.190 9 Y CA -1.047 56.903 58.100 -0.251 0.000 1.215 9 Y CB 0.967 39.342 38.460 -0.141 0.000 1.221 9 Y HN 0.074 nan 8.280 nan 0.000 0.486 10 Y N 0.412 120.774 120.300 0.104 0.000 2.522 10 Y HA 0.015 4.565 4.550 -0.000 0.000 0.277 10 Y C -0.317 175.739 175.900 0.260 0.000 1.104 10 Y CA -0.212 57.946 58.100 0.097 0.000 1.260 10 Y CB 0.688 39.116 38.460 -0.052 0.000 1.151 10 Y HN 0.548 nan 8.280 nan 0.000 0.539 11 Y N -2.235 118.286 120.300 0.368 0.000 2.562 11 Y HA 0.629 5.179 4.550 -0.000 0.000 0.345 11 Y C -1.187 174.889 175.900 0.294 0.000 1.045 11 Y CA -1.810 56.474 58.100 0.306 0.000 1.028 11 Y CB 1.131 39.772 38.460 0.301 0.000 1.297 11 Y HN -0.030 nan 8.280 nan 0.000 0.463 12 H N 2.606 121.858 119.070 0.303 0.000 3.198 12 H HA 0.260 4.816 4.556 -0.000 0.000 0.317 12 H C -1.844 173.549 175.328 0.107 0.000 1.178 12 H CA -0.700 55.430 56.048 0.137 0.000 1.609 12 H CB 0.893 30.748 29.762 0.156 0.000 1.819 12 H HN 0.906 nan 8.280 nan 0.000 0.533 13 D N 3.963 124.456 120.400 0.156 0.000 2.359 13 D HA 0.037 4.677 4.640 -0.000 0.000 0.230 13 D C 1.318 177.329 176.300 -0.481 0.000 1.118 13 D CA -0.015 53.771 54.000 -0.357 0.000 0.844 13 D CB 2.124 42.530 40.800 -0.656 0.000 1.059 13 D HN 0.719 nan 8.370 nan 0.000 0.493 14 T N -0.276 113.998 114.554 -0.466 0.000 3.057 14 T HA -0.006 4.344 4.350 -0.000 0.000 0.254 14 T C 1.196 175.874 174.700 -0.036 0.000 1.094 14 T CA -0.115 61.853 62.100 -0.221 0.000 1.088 14 T CB -0.285 68.451 68.868 -0.221 0.000 0.934 14 T HN 0.445 nan 8.240 nan 0.000 0.497 15 F N 1.083 121.026 119.950 -0.012 0.000 3.048 15 F HA -0.140 4.387 4.527 -0.000 0.000 0.287 15 F C 0.066 175.873 175.800 0.010 0.000 0.796 15 F CA 0.419 58.424 58.000 0.009 0.000 1.111 15 F CB -1.933 37.068 39.000 0.001 0.000 1.320 15 F HN 0.242 nan 8.300 nan 0.000 0.430 16 E N 1.200 121.440 120.200 0.067 0.000 1.852 16 E HA 0.403 4.753 4.350 -0.000 0.000 0.276 16 E C 1.355 177.980 176.600 0.042 0.000 1.163 16 E CA 0.780 57.208 56.400 0.046 0.000 1.117 16 E CB 0.107 29.807 29.700 0.000 0.000 1.124 16 E HN 0.554 nan 8.360 nan 0.000 0.458 17 G N 1.219 110.063 108.800 0.073 0.000 2.195 17 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 17 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 17 G C 0.359 175.305 174.900 0.076 0.000 0.990 17 G CA 0.221 45.359 45.100 0.063 0.000 0.639 17 G HN 0.540 nan 8.290 nan 0.000 0.514 18 S N -1.209 114.550 115.700 0.098 0.000 2.543 18 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 18 S C 1.008 175.730 174.600 0.204 0.000 1.148 18 S CA 0.571 58.840 58.200 0.115 0.000 0.914 18 S CB 1.656 64.893 63.200 0.062 0.000 1.096 18 S HN 1.649 nan 8.310 nan 0.000 0.471 19 V N 2.927 123.008 119.914 0.278 0.000 3.380 19 V HA 0.445 4.565 4.120 -0.000 0.000 0.268 19 V C 1.629 178.001 176.094 0.463 0.000 1.168 19 V CA 1.325 63.909 62.300 0.474 0.000 1.156 19 V CB -1.703 30.326 31.823 0.343 0.000 0.785 19 V HN 1.689 nan 8.190 nan 0.000 0.487 20 G N 1.188 110.129 108.800 0.236 0.000 2.611 20 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 20 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 20 G C 0.471 175.468 174.900 0.161 0.000 1.233 20 G CA 0.751 45.959 45.100 0.180 0.000 0.993 20 G HN 0.536 nan 8.290 nan 0.000 0.553 21 Q N -0.031 119.801 119.800 0.054 0.000 2.246 21 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 21 Q C 0.187 176.104 176.000 -0.139 0.000 0.883 21 Q CA 0.017 55.766 55.803 -0.090 0.000 0.952 21 Q CB 0.376 28.980 28.738 -0.224 0.000 1.078 21 Q HN 0.497 nan 8.270 nan 0.000 0.493 22 W N 2.357 123.732 121.300 0.126 0.000 2.253 22 W HA 0.202 4.862 4.660 -0.000 0.000 0.322 22 W C 1.047 177.632 176.519 0.109 0.000 1.342 22 W CA 0.180 57.617 57.345 0.153 0.000 1.218 22 W CB 0.605 30.222 29.460 0.263 0.000 1.205 22 W HN -0.108 nan 8.180 nan 0.000 0.551 23 T N -0.211 114.502 114.554 0.266 0.000 2.864 23 T HA 0.830 5.180 4.350 -0.000 0.000 0.289 23 T C -0.356 174.430 174.700 0.143 0.000 1.082 23 T CA -1.222 60.977 62.100 0.165 0.000 1.009 23 T CB 1.337 70.264 68.868 0.098 0.000 1.234 23 T HN 0.546 nan 8.240 nan 0.000 0.526 24 A N 0.887 123.747 122.820 0.067 0.000 2.354 24 A HA 0.644 4.964 4.320 -0.000 0.000 0.269 24 A C 0.324 177.912 177.584 0.007 0.000 1.109 24 A CA -0.685 51.365 52.037 0.022 0.000 0.800 24 A CB 0.110 19.096 19.000 -0.023 0.000 1.045 24 A HN 0.897 nan 8.150 nan 0.000 0.489 25 R N 2.180 122.681 120.500 0.001 0.000 2.265 25 R HA 0.523 4.863 4.340 -0.000 0.000 0.328 25 R C 0.533 176.808 176.300 -0.041 0.000 0.969 25 R CA 0.850 56.943 56.100 -0.012 0.000 0.832 25 R CB 0.399 30.694 30.300 -0.009 0.000 1.139 25 R HN 1.916 nan 8.270 nan 0.000 0.457 26 G N 4.825 113.649 108.800 0.041 0.000 2.681 26 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 26 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 26 G C -2.000 172.838 174.900 -0.104 0.000 1.353 26 G CA -0.448 44.620 45.100 -0.054 0.000 0.872 26 G HN 0.535 nan 8.290 nan 0.000 0.557 27 P HA 0.372 nan 4.420 nan 0.000 0.252 27 P C 1.017 178.242 177.300 -0.125 0.000 1.265 27 P CA 1.248 64.287 63.100 -0.102 0.000 0.775 27 P CB -0.277 31.366 31.700 -0.095 0.000 1.128 28 A N 0.466 123.190 122.820 -0.160 0.000 2.262 28 A HA 0.333 4.653 4.320 -0.000 0.000 0.273 28 A C 0.236 177.754 177.584 -0.110 0.000 1.202 28 A CA -0.235 51.712 52.037 -0.151 0.000 0.811 28 A CB 0.110 19.003 19.000 -0.179 0.000 1.159 28 A HN 0.182 nan 8.150 nan 0.000 0.505 29 E N -1.272 118.856 120.200 -0.121 0.000 2.314 29 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 29 E C -1.438 175.089 176.600 -0.121 0.000 0.884 29 E CA -0.805 55.539 56.400 -0.094 0.000 0.753 29 E CB 2.006 31.659 29.700 -0.079 0.000 1.213 29 E HN 0.850 nan 8.360 nan 0.000 0.432 30 V N 1.704 121.568 119.914 -0.082 0.000 2.680 30 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 30 V C -1.194 174.866 176.094 -0.057 0.000 1.052 30 V CA -0.743 61.497 62.300 -0.100 0.000 0.908 30 V CB 1.196 32.987 31.823 -0.053 0.000 1.001 30 V HN 0.602 nan 8.190 nan 0.000 0.431 31 L N 2.401 123.577 121.223 -0.079 0.000 2.710 31 L HA 0.717 5.057 4.340 -0.000 0.000 0.260 31 L C -1.051 175.802 176.870 -0.029 0.000 0.993 31 L CA -1.257 53.567 54.840 -0.027 0.000 0.877 31 L CB 0.615 42.664 42.059 -0.016 0.000 1.461 31 L HN 0.575 nan 8.230 nan 0.000 0.413 32 L N 1.266 122.505 121.223 0.025 0.000 2.456 32 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 32 L C 0.726 177.631 176.870 0.059 0.000 1.189 32 L CA 0.919 55.790 54.840 0.052 0.000 0.846 32 L CB 0.902 43.017 42.059 0.094 0.000 1.111 32 L HN 0.962 nan 8.230 nan 0.000 0.475 33 S N 0.745 116.498 115.700 0.090 0.000 2.540 33 S HA 0.698 5.168 4.470 -0.000 0.000 0.275 33 S C 0.380 175.041 174.600 0.103 0.000 1.123 33 S CA -0.119 58.151 58.200 0.118 0.000 0.907 33 S CB 1.554 64.887 63.200 0.222 0.000 1.081 33 S HN 0.763 nan 8.310 nan 0.000 0.476 34 G N 2.524 111.368 108.800 0.073 0.000 3.393 34 G HA2 0.118 4.078 3.960 -0.000 0.000 0.255 34 G HA3 0.118 4.078 3.960 -0.000 0.000 0.255 34 G C 0.973 175.887 174.900 0.023 0.000 1.097 34 G CA -0.259 44.870 45.100 0.049 0.000 0.780 34 G HN 0.706 nan 8.290 nan 0.000 0.540 35 R N -0.375 120.132 120.500 0.013 0.000 2.090 35 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 35 R C 0.587 176.818 176.300 -0.115 0.000 1.110 35 R CA 1.528 57.603 56.100 -0.042 0.000 0.973 35 R CB 0.089 30.373 30.300 -0.026 0.000 0.869 35 R HN 0.237 nan 8.270 nan 0.000 0.440 36 T N -1.606 112.849 114.554 -0.166 0.000 2.853 36 T HA 0.690 5.040 4.350 -0.000 0.000 0.311 36 T C -2.138 172.644 174.700 0.135 0.000 1.307 36 T CA -0.228 61.818 62.100 -0.090 0.000 1.019 36 T CB 1.905 70.572 68.868 -0.336 0.000 1.264 36 T HN 0.272 nan 8.240 nan 0.000 0.497 37 A N 1.748 124.769 122.820 0.335 0.000 2.605 37 A HA 0.636 4.956 4.320 -0.000 0.000 0.294 37 A C -0.975 176.642 177.584 0.054 0.000 1.062 37 A CA -0.526 51.658 52.037 0.246 0.000 0.682 37 A CB 0.857 19.902 19.000 0.076 0.000 1.278 37 A HN 0.967 nan 8.150 nan 0.000 0.410 38 Y N 0.919 120.825 120.300 -0.657 0.000 2.343 38 Y HA 0.415 4.964 4.550 -0.000 0.000 0.294 38 Y C 0.479 176.108 175.900 -0.452 0.000 1.122 38 Y CA 1.464 58.943 58.100 -1.034 0.000 1.173 38 Y CB 0.266 37.780 38.460 -1.577 0.000 1.077 38 Y HN 0.558 nan 8.280 nan 0.000 0.542 39 K N -0.229 119.975 120.400 -0.327 0.000 2.426 39 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 39 K C -0.089 176.443 176.600 -0.112 0.000 0.941 39 K CA -0.267 55.867 56.287 -0.255 0.000 0.808 39 K CB 2.149 34.533 32.500 -0.193 0.000 1.265 39 K HN 0.374 nan 8.250 nan 0.000 0.432 40 G N 0.746 109.492 108.800 -0.090 0.000 2.562 40 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.250 40 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.250 40 G C 0.294 175.180 174.900 -0.025 0.000 1.269 40 G CA 0.220 45.294 45.100 -0.042 0.000 0.919 40 G HN 0.757 nan 8.290 nan 0.000 0.574 41 S N -0.642 115.060 115.700 0.004 0.000 2.603 41 S HA 0.533 5.003 4.470 -0.000 0.000 0.232 41 S C 0.371 174.996 174.600 0.042 0.000 1.016 41 S CA 0.914 59.124 58.200 0.016 0.000 0.976 41 S CB 0.611 63.819 63.200 0.014 0.000 0.921 41 S HN 0.771 nan 8.310 nan 0.000 0.516 42 E N 0.877 121.114 120.200 0.062 0.000 2.416 42 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 42 E C -1.125 175.558 176.600 0.139 0.000 0.935 42 E CA -0.753 55.707 56.400 0.100 0.000 0.784 42 E CB 2.346 32.112 29.700 0.111 0.000 1.301 42 E HN 0.365 nan 8.360 nan 0.000 0.454 43 S N 0.223 116.014 115.700 0.151 0.000 2.705 43 S HA 0.582 5.052 4.470 -0.000 0.000 0.280 43 S C -1.540 173.035 174.600 -0.041 0.000 1.174 43 S CA -0.901 57.375 58.200 0.127 0.000 0.823 43 S CB 1.028 64.395 63.200 0.277 0.000 1.162 43 S HN 0.333 nan 8.310 nan 0.000 0.487 44 L N 1.816 122.813 121.223 -0.376 0.000 2.257 44 L HA 0.679 5.019 4.340 -0.000 0.000 0.290 44 L C -0.829 175.874 176.870 -0.279 0.000 1.044 44 L CA -0.731 53.787 54.840 -0.537 0.000 0.810 44 L CB 0.913 42.230 42.059 -1.238 0.000 1.193 44 L HN 0.783 nan 8.230 nan 0.000 0.425 45 L N 6.512 127.605 121.223 -0.218 0.000 2.334 45 L HA 0.642 4.982 4.340 -0.000 0.000 0.277 45 L C -0.975 175.609 176.870 -0.476 0.000 1.075 45 L CA 0.033 54.630 54.840 -0.405 0.000 0.804 45 L CB 1.518 43.418 42.059 -0.266 0.000 1.174 45 L HN 0.397 nan 8.230 nan 0.000 0.438 46 V N 6.065 125.556 119.914 -0.706 0.000 2.444 46 V HA 0.695 4.815 4.120 -0.000 0.000 0.294 46 V C -0.057 175.698 176.094 -0.565 0.000 1.022 46 V CA -0.579 61.301 62.300 -0.700 0.000 0.850 46 V CB 1.105 32.175 31.823 -1.255 0.000 0.992 46 V HN 1.009 nan 8.190 nan 0.000 0.426 47 R N 2.364 122.654 120.500 -0.350 0.000 2.906 47 R HA 0.597 4.937 4.340 -0.000 0.000 0.258 47 R C 0.106 176.297 176.300 -0.182 0.000 1.156 47 R CA -0.637 55.317 56.100 -0.243 0.000 0.996 47 R CB 0.942 31.126 30.300 -0.193 0.000 1.259 47 R HN 0.489 nan 8.270 nan 0.000 0.462 48 N N -0.426 118.190 118.700 -0.139 0.000 2.741 48 N HA -0.200 4.539 4.740 -0.000 0.000 0.251 48 N C -1.017 174.407 175.510 -0.144 0.000 1.112 48 N CA 0.701 53.679 53.050 -0.121 0.000 0.750 48 N CB -0.822 37.602 38.487 -0.106 0.000 1.119 48 N HN 0.426 nan 8.380 nan 0.000 0.561 49 R N 0.577 120.982 120.500 -0.158 0.000 2.537 49 R HA 0.114 4.454 4.340 -0.000 0.000 0.280 49 R C 1.493 177.680 176.300 -0.188 0.000 1.058 49 R CA 0.940 56.923 56.100 -0.195 0.000 1.057 49 R CB 0.280 30.485 30.300 -0.158 0.000 0.973 49 R HN 0.241 nan 8.270 nan 0.000 0.438 50 T N -1.909 112.499 114.554 -0.243 0.000 3.040 50 T HA 0.456 4.806 4.350 -0.000 0.000 0.266 50 T C 0.236 174.810 174.700 -0.210 0.000 1.005 50 T CA -0.154 61.834 62.100 -0.187 0.000 0.906 50 T CB 0.714 69.499 68.868 -0.139 0.000 1.082 50 T HN 0.592 nan 8.240 nan 0.000 0.531 51 A N 0.042 122.656 122.820 -0.343 0.000 2.594 51 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 51 A C 1.124 178.500 177.584 -0.346 0.000 1.071 51 A CA -0.357 51.490 52.037 -0.317 0.000 0.685 51 A CB 0.475 19.271 19.000 -0.340 0.000 1.285 51 A HN 0.365 nan 8.150 nan 0.000 0.405 52 A N 0.787 123.520 122.820 -0.144 0.000 2.024 52 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 52 A C 1.691 179.267 177.584 -0.012 0.000 1.164 52 A CA 1.977 53.971 52.037 -0.071 0.000 0.643 52 A CB -0.822 18.168 19.000 -0.015 0.000 0.806 52 A HN 1.541 nan 8.150 nan 0.000 0.451 53 W N 0.522 121.805 121.300 -0.029 0.000 2.595 53 W HA 0.031 4.691 4.660 -0.000 0.000 0.257 53 W C -0.042 176.463 176.519 -0.024 0.000 1.267 53 W CA 0.141 57.464 57.345 -0.037 0.000 1.300 53 W CB -1.261 28.124 29.460 -0.126 0.000 1.120 53 W HN 0.273 nan 8.180 nan 0.000 0.618 54 N N 1.220 119.550 118.700 -0.618 0.000 2.441 54 N HA 0.319 5.059 4.740 -0.000 0.000 0.251 54 N C 0.509 175.986 175.510 -0.055 0.000 1.242 54 N CA 0.981 53.733 53.050 -0.496 0.000 0.898 54 N CB 0.653 38.796 38.487 -0.574 0.000 1.100 54 N HN 0.196 nan 8.380 nan 0.000 0.443 55 G N -0.490 108.324 108.800 0.023 0.000 2.485 55 G HA2 0.507 4.467 3.960 -0.000 0.000 0.182 55 G HA3 0.507 4.467 3.960 -0.000 0.000 0.182 55 G C -2.057 172.935 174.900 0.153 0.000 1.172 55 G CA -0.194 45.034 45.100 0.213 0.000 0.996 55 G HN 0.705 nan 8.290 nan 0.000 0.496 56 A N -0.139 122.862 122.820 0.301 0.000 2.355 56 A HA 0.822 5.142 4.320 -0.000 0.000 0.317 56 A C -0.289 177.617 177.584 0.536 0.000 1.094 56 A CA -0.040 52.194 52.037 0.328 0.000 0.764 56 A CB 1.426 20.574 19.000 0.247 0.000 1.230 56 A HN 1.141 nan 8.150 nan 0.000 0.448 57 Q N 1.326 121.410 119.800 0.472 0.000 2.451 57 Q HA 0.779 5.119 4.340 -0.000 0.000 0.281 57 Q C -1.028 174.984 176.000 0.020 0.000 1.099 57 Q CA -1.022 54.992 55.803 0.352 0.000 0.806 57 Q CB 2.131 30.976 28.738 0.179 0.000 1.419 57 Q HN 0.694 nan 8.270 nan 0.000 0.427 58 R N 0.889 121.216 120.500 -0.288 0.000 2.510 58 R HA 0.585 4.925 4.340 -0.000 0.000 0.294 58 R C -1.295 174.792 176.300 -0.355 0.000 1.056 58 R CA -0.285 55.413 56.100 -0.670 0.000 0.918 58 R CB 1.977 31.221 30.300 -1.760 0.000 1.187 58 R HN 0.866 nan 8.270 nan 0.000 0.437 59 A N 5.454 128.086 122.820 -0.313 0.000 2.540 59 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 59 A C -0.201 177.110 177.584 -0.454 0.000 1.061 59 A CA 0.128 51.780 52.037 -0.641 0.000 0.758 59 A CB 0.166 18.830 19.000 -0.560 0.000 0.991 59 A HN 0.685 nan 8.150 nan 0.000 0.502 60 L N 2.990 123.962 121.223 -0.418 0.000 2.282 60 L HA 0.266 4.606 4.340 -0.000 0.000 0.288 60 L C 0.481 177.301 176.870 -0.082 0.000 1.033 60 L CA -0.826 53.872 54.840 -0.237 0.000 0.807 60 L CB 1.127 42.988 42.059 -0.330 0.000 1.209 60 L HN 0.766 nan 8.230 nan 0.000 0.423 61 N N 5.058 123.803 118.700 0.075 0.000 2.442 61 N HA 0.116 4.855 4.740 -0.000 0.000 0.265 61 N C -1.833 173.712 175.510 0.058 0.000 1.138 61 N CA -1.504 51.568 53.050 0.036 0.000 0.956 61 N CB 1.631 40.134 38.487 0.026 0.000 1.067 61 N HN 0.297 nan 8.380 nan 0.000 0.474 62 P HA -0.033 nan 4.420 nan 0.000 0.222 62 P C 0.848 178.139 177.300 -0.014 0.000 1.147 62 P CA 1.039 64.145 63.100 0.011 0.000 0.790 62 P CB 0.355 32.053 31.700 -0.002 0.000 0.780 63 R N -1.071 119.406 120.500 -0.038 0.000 2.148 63 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 63 R C 1.697 177.921 176.300 -0.127 0.000 1.088 63 R CA 1.484 57.549 56.100 -0.057 0.000 0.985 63 R CB -0.558 29.715 30.300 -0.045 0.000 0.880 63 R HN 0.224 nan 8.270 nan 0.000 0.451 64 T N -0.777 113.637 114.554 -0.232 0.000 3.046 64 T HA 0.133 4.483 4.350 -0.000 0.000 0.242 64 T C 0.164 174.382 174.700 -0.804 0.000 1.018 64 T CA 0.423 62.187 62.100 -0.561 0.000 1.131 64 T CB 0.212 68.615 68.868 -0.775 0.000 0.904 64 T HN -0.044 nan 8.240 nan 0.000 0.459 65 F N 2.984 122.678 119.950 -0.426 0.000 2.329 65 F HA 0.434 4.961 4.527 -0.000 0.000 0.362 65 F C -0.177 175.517 175.800 -0.177 0.000 1.113 65 F CA -0.962 56.663 58.000 -0.626 0.000 1.212 65 F CB 0.223 38.925 39.000 -0.496 0.000 1.509 65 F HN -0.186 nan 8.300 nan 0.000 0.546 66 V N 4.420 124.441 119.914 0.179 0.000 2.470 66 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 66 V C -1.909 174.307 176.094 0.204 0.000 1.040 66 V CA -1.859 60.543 62.300 0.170 0.000 1.008 66 V CB 0.341 32.252 31.823 0.147 0.000 0.990 66 V HN 0.358 nan 8.190 nan 0.000 0.477 67 P HA 0.179 nan 4.420 nan 0.000 0.266 67 P C 1.084 178.407 177.300 0.038 0.000 1.193 67 P CA 1.457 64.587 63.100 0.049 0.000 0.770 67 P CB 0.583 32.279 31.700 -0.006 0.000 0.836 68 G N 1.553 110.353 108.800 0.000 0.000 2.284 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.247 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.247 68 G C 0.286 175.169 174.900 -0.028 0.000 1.012 68 G CA -0.127 44.959 45.100 -0.024 0.000 0.618 68 G HN 0.606 nan 8.290 nan 0.000 0.521 69 N N 0.429 119.145 118.700 0.027 0.000 2.493 69 N HA 0.529 5.269 4.740 -0.000 0.000 0.275 69 N C -0.430 174.968 175.510 -0.187 0.000 1.186 69 N CA 0.108 53.103 53.050 -0.091 0.000 0.978 69 N CB 0.720 39.151 38.487 -0.094 0.000 1.184 69 N HN 0.132 nan 8.380 nan 0.000 0.487 70 T N 1.320 115.625 114.554 -0.414 0.000 2.829 70 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 70 T C -1.108 173.250 174.700 -0.569 0.000 0.990 70 T CA -0.158 61.758 62.100 -0.306 0.000 1.028 70 T CB 0.390 69.147 68.868 -0.185 0.000 0.951 70 T HN 0.295 nan 8.240 nan 0.000 0.460 71 Y N -0.328 120.050 120.300 0.131 0.000 2.677 71 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 71 Y C -0.016 175.881 175.900 -0.006 0.000 1.154 71 Y CA -1.235 56.912 58.100 0.079 0.000 1.070 71 Y CB 1.273 39.799 38.460 0.110 0.000 1.294 71 Y HN 0.727 nan 8.280 nan 0.000 0.475 72 C N 2.012 121.320 119.300 0.014 0.000 2.329 72 C HA 0.817 5.277 4.460 -0.000 0.000 0.329 72 C C -1.230 173.564 174.990 -0.327 0.000 1.275 72 C CA -0.725 58.254 59.018 -0.064 0.000 1.726 72 C CB -1.411 26.335 27.740 0.011 0.000 2.291 72 C HN 0.572 nan 8.230 nan 0.000 0.514 73 F N 3.525 123.540 119.950 0.107 0.000 2.551 73 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 73 F C 0.337 176.213 175.800 0.128 0.000 1.089 73 F CA -0.228 57.825 58.000 0.089 0.000 0.915 73 F CB 2.139 41.167 39.000 0.047 0.000 1.186 73 F HN 0.615 nan 8.300 nan 0.000 0.456 74 S N 2.045 117.944 115.700 0.332 0.000 2.533 74 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 74 S C -1.928 172.829 174.600 0.263 0.000 1.143 74 S CA -0.527 57.872 58.200 0.332 0.000 0.891 74 S CB 1.632 65.052 63.200 0.367 0.000 1.105 74 S HN 0.708 nan 8.310 nan 0.000 0.468 75 V N 3.887 123.948 119.914 0.246 0.000 3.225 75 V HA 0.799 4.919 4.120 -0.000 0.000 0.293 75 V C -1.508 174.647 176.094 0.100 0.000 1.405 75 V CA -0.175 62.212 62.300 0.144 0.000 1.038 75 V CB 2.095 33.992 31.823 0.124 0.000 1.123 75 V HN 1.256 nan 8.190 nan 0.000 0.447 76 V N 2.079 121.965 119.914 -0.046 0.000 2.769 76 V HA 1.101 5.221 4.120 -0.000 0.000 0.312 76 V C -0.227 175.899 176.094 0.053 0.000 1.061 76 V CA 0.020 62.255 62.300 -0.109 0.000 0.931 76 V CB 1.250 32.717 31.823 -0.593 0.000 1.010 76 V HN 2.055 nan 8.190 nan 0.000 0.433 77 A N 3.087 125.943 122.820 0.060 0.000 2.556 77 A HA 1.060 5.380 4.320 -0.000 0.000 0.294 77 A C -0.313 177.142 177.584 -0.214 0.000 1.091 77 A CA -0.034 51.909 52.037 -0.157 0.000 0.704 77 A CB 1.972 20.364 19.000 -1.013 0.000 1.300 77 A HN 2.384 nan 8.150 nan 0.000 0.406 78 S N -0.716 114.814 115.700 -0.284 0.000 2.611 78 S HA 0.860 5.330 4.470 -0.000 0.000 0.268 78 S C -0.901 173.896 174.600 0.329 0.000 1.156 78 S CA -0.474 57.626 58.200 -0.167 0.000 0.817 78 S CB 1.008 63.566 63.200 -1.068 0.000 1.122 78 S HN 2.021 nan 8.310 nan 0.000 0.466 79 F N -1.181 118.876 119.950 0.179 0.000 2.629 79 F HA 0.811 5.338 4.527 -0.000 0.000 0.316 79 F C -0.277 175.572 175.800 0.080 0.000 1.081 79 F CA -1.286 56.857 58.000 0.239 0.000 0.954 79 F CB 0.669 39.807 39.000 0.229 0.000 1.337 79 F HN 0.494 nan 8.300 nan 0.000 0.474 80 I N -0.313 120.335 120.570 0.131 0.000 3.718 80 I HA 0.143 4.313 4.170 -0.000 0.000 0.297 80 I C -0.044 176.104 176.117 0.052 0.000 1.220 80 I CA 0.207 61.472 61.300 -0.058 0.000 1.381 80 I CB 0.342 38.352 38.000 0.016 0.000 1.238 80 I HN 0.725 nan 8.210 nan 0.000 0.448 81 E N 0.165 120.532 120.200 0.280 0.000 2.449 81 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 81 E C 0.095 176.858 176.600 0.271 0.000 0.992 81 E CA -0.196 56.352 56.400 0.246 0.000 0.807 81 E CB 2.120 31.895 29.700 0.125 0.000 1.350 81 E HN 0.059 nan 8.360 nan 0.000 0.462 82 G N -0.826 108.068 108.800 0.156 0.000 2.231 82 G HA2 0.130 4.089 3.960 -0.000 0.000 0.206 82 G HA3 0.130 4.089 3.960 -0.000 0.000 0.206 82 G C 0.075 174.972 174.900 -0.005 0.000 0.996 82 G CA 0.130 45.262 45.100 0.053 0.000 0.645 82 G HN 1.276 nan 8.290 nan 0.000 0.498 83 A N -0.747 122.106 122.820 0.054 0.000 2.586 83 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 83 A C 0.930 178.594 177.584 0.135 0.000 1.086 83 A CA 0.844 52.866 52.037 -0.025 0.000 0.665 83 A CB 0.219 19.056 19.000 -0.273 0.000 1.279 83 A HN 1.496 nan 8.150 nan 0.000 0.423 84 S N -0.375 115.371 115.700 0.076 0.000 2.503 84 S HA 0.419 4.889 4.470 -0.000 0.000 0.217 84 S C 0.647 175.353 174.600 0.175 0.000 0.999 84 S CA 0.941 59.212 58.200 0.118 0.000 0.914 84 S CB -0.512 62.718 63.200 0.050 0.000 0.782 84 S HN 2.307 nan 8.310 nan 0.000 0.520 85 S N -1.032 114.739 115.700 0.119 0.000 2.611 85 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 85 S C -0.911 173.592 174.600 -0.162 0.000 1.131 85 S CA -0.433 57.839 58.200 0.120 0.000 0.826 85 S CB 1.423 64.659 63.200 0.059 0.000 1.095 85 S HN 0.244 nan 8.310 nan 0.000 0.461 86 T N -0.051 114.365 114.554 -0.231 0.000 2.787 86 T HA 0.734 5.084 4.350 -0.000 0.000 0.297 86 T C -1.643 172.826 174.700 -0.384 0.000 1.221 86 T CA -0.302 61.513 62.100 -0.475 0.000 1.006 86 T CB 1.937 70.228 68.868 -0.961 0.000 1.328 86 T HN 0.827 nan 8.240 nan 0.000 0.509 87 T N 2.844 117.154 114.554 -0.406 0.000 2.864 87 T HA 0.547 4.897 4.350 -0.000 0.000 0.310 87 T C -1.048 173.475 174.700 -0.295 0.000 1.040 87 T CA -0.242 61.705 62.100 -0.254 0.000 0.977 87 T CB -0.225 68.560 68.868 -0.139 0.000 0.976 87 T HN 0.350 nan 8.240 nan 0.000 0.459 88 F N 2.145 122.020 119.950 -0.124 0.000 2.412 88 F HA 0.434 4.961 4.527 -0.000 0.000 0.348 88 F C 0.726 176.454 175.800 -0.120 0.000 1.102 88 F CA -0.870 57.024 58.000 -0.176 0.000 1.196 88 F CB 0.483 39.397 39.000 -0.144 0.000 1.144 88 F HN 0.431 nan 8.300 nan 0.000 0.541 89 C N 5.039 124.384 119.300 0.075 0.000 2.441 89 C HA 0.615 5.075 4.460 -0.000 0.000 0.318 89 C C -0.085 174.866 174.990 -0.065 0.000 1.222 89 C CA -1.205 57.809 59.018 -0.007 0.000 1.474 89 C CB 1.103 28.825 27.740 -0.030 0.000 2.125 89 C HN 0.862 nan 8.230 nan 0.000 0.479 90 M N 4.194 123.729 119.600 -0.108 0.000 2.167 90 M HA 0.538 5.018 4.480 -0.000 0.000 0.333 90 M C -0.887 175.217 176.300 -0.326 0.000 1.030 90 M CA 0.175 55.374 55.300 -0.168 0.000 0.963 90 M CB 0.428 32.981 32.600 -0.078 0.000 1.589 90 M HN 0.752 nan 8.290 nan 0.000 0.431 91 K N 3.347 123.415 120.400 -0.553 0.000 2.466 91 K HA 0.629 4.949 4.320 -0.000 0.000 0.260 91 K C -1.869 174.452 176.600 -0.466 0.000 1.011 91 K CA -1.029 54.897 56.287 -0.601 0.000 0.871 91 K CB 2.361 34.372 32.500 -0.815 0.000 1.404 91 K HN 0.607 nan 8.250 nan 0.000 0.450 92 L N 1.869 122.969 121.223 -0.206 0.000 2.287 92 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 92 L C -0.738 176.331 176.870 0.332 0.000 1.022 92 L CA 0.046 54.905 54.840 0.033 0.000 0.814 92 L CB 1.412 43.497 42.059 0.044 0.000 1.217 92 L HN 0.549 nan 8.230 nan 0.000 0.420 93 Q N 4.594 124.666 119.800 0.453 0.000 2.271 93 Q HA 0.498 4.838 4.340 -0.000 0.000 0.258 93 Q C -1.839 174.337 176.000 0.294 0.000 0.936 93 Q CA -0.582 55.436 55.803 0.359 0.000 0.909 93 Q CB 1.390 30.338 28.738 0.350 0.000 1.253 93 Q HN 0.694 nan 8.270 nan 0.000 0.440 94 Y N -0.437 119.832 120.300 -0.052 0.000 2.689 94 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 94 Y C -1.936 173.909 175.900 -0.092 0.000 1.208 94 Y CA -1.256 56.828 58.100 -0.026 0.000 1.055 94 Y CB 0.775 39.232 38.460 -0.006 0.000 1.304 94 Y HN 0.219 nan 8.280 nan 0.000 0.455 95 V N 3.378 123.349 119.914 0.094 0.000 2.394 95 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 95 V C -0.383 175.793 176.094 0.136 0.000 1.031 95 V CA -0.396 61.900 62.300 -0.007 0.000 0.881 95 V CB 0.970 32.806 31.823 0.023 0.000 0.982 95 V HN 0.896 nan 8.190 nan 0.000 0.451 96 D N 3.909 124.329 120.400 0.033 0.000 2.478 96 D HA 0.254 4.894 4.640 -0.000 0.000 0.274 96 D C 1.448 177.795 176.300 0.077 0.000 1.234 96 D CA 0.062 54.149 54.000 0.144 0.000 1.069 96 D CB 0.847 41.718 40.800 0.118 0.000 1.113 96 D HN 0.460 nan 8.370 nan 0.000 0.571 97 G N -1.559 107.283 108.800 0.071 0.000 2.559 97 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 97 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 97 G C 1.138 176.052 174.900 0.023 0.000 1.126 97 G CA 0.934 46.059 45.100 0.042 0.000 0.778 97 G HN 0.555 nan 8.290 nan 0.000 0.543 98 S N -1.025 114.684 115.700 0.015 0.000 2.577 98 S HA 0.401 4.871 4.470 -0.000 0.000 0.219 98 S C 1.673 176.269 174.600 -0.006 0.000 0.962 98 S CA 0.838 59.039 58.200 0.003 0.000 0.921 98 S CB 0.081 63.280 63.200 -0.002 0.000 0.789 98 S HN 1.387 nan 8.310 nan 0.000 0.497 99 G N 0.473 109.270 108.800 -0.005 0.000 2.136 99 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 99 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 99 G C 0.066 174.943 174.900 -0.037 0.000 0.989 99 G CA 0.265 45.356 45.100 -0.014 0.000 0.682 99 G HN 0.613 nan 8.290 nan 0.000 0.522 100 T N 0.596 115.115 114.554 -0.058 0.000 2.795 100 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 100 T C 0.250 174.836 174.700 -0.189 0.000 0.980 100 T CA -0.247 61.795 62.100 -0.095 0.000 1.012 100 T CB 1.718 70.537 68.868 -0.080 0.000 0.936 100 T HN 0.401 nan 8.240 nan 0.000 0.457 101 Q N 3.558 123.233 119.800 -0.209 0.000 2.286 101 Q HA 0.172 4.512 4.340 -0.000 0.000 0.267 101 Q C -0.292 175.265 176.000 -0.739 0.000 1.028 101 Q CA -0.177 55.391 55.803 -0.391 0.000 0.901 101 Q CB 0.417 29.017 28.738 -0.229 0.000 1.183 101 Q HN 0.373 nan 8.270 nan 0.000 0.392 102 R N 3.204 123.031 120.500 -1.122 0.000 2.832 102 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 102 R C -1.320 174.139 176.300 -1.402 0.000 0.996 102 R CA -0.700 54.672 56.100 -1.215 0.000 0.977 102 R CB 1.239 30.830 30.300 -1.181 0.000 1.168 102 R HN 0.587 nan 8.270 nan 0.000 0.482 103 Y N -0.396 119.844 120.300 -0.100 0.000 2.327 103 Y HA 0.280 4.830 4.550 -0.000 0.000 0.325 103 Y C -0.372 175.596 175.900 0.114 0.000 0.999 103 Y CA -1.058 57.091 58.100 0.081 0.000 1.195 103 Y CB 1.758 40.288 38.460 0.116 0.000 1.132 103 Y HN 0.424 nan 8.280 nan 0.000 0.455 104 D N 1.560 122.112 120.400 0.253 0.000 2.375 104 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 104 D C -0.710 175.652 176.300 0.103 0.000 1.061 104 D CA -0.372 53.765 54.000 0.228 0.000 0.834 104 D CB 1.647 42.663 40.800 0.360 0.000 1.247 104 D HN 0.412 nan 8.370 nan 0.000 0.489 105 T N 4.336 118.935 114.554 0.075 0.000 2.794 105 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 105 T C 1.623 176.278 174.700 -0.076 0.000 0.949 105 T CA -0.211 61.875 62.100 -0.022 0.000 1.101 105 T CB 0.686 69.559 68.868 0.008 0.000 0.905 105 T HN 0.347 nan 8.240 nan 0.000 0.516 106 I N 1.190 121.612 120.570 -0.246 0.000 2.556 106 I HA 0.198 4.368 4.170 -0.000 0.000 0.251 106 I C 0.609 176.654 176.117 -0.120 0.000 1.105 106 I CA 0.528 61.623 61.300 -0.342 0.000 1.436 106 I CB 0.305 37.947 38.000 -0.597 0.000 1.139 106 I HN 0.508 nan 8.210 nan 0.000 0.438 107 D N 0.078 120.419 120.400 -0.098 0.000 2.663 107 D HA 0.489 5.128 4.640 -0.000 0.000 0.233 107 D C -1.267 175.020 176.300 -0.021 0.000 1.240 107 D CA -0.463 53.515 54.000 -0.037 0.000 0.774 107 D CB 1.565 42.351 40.800 -0.023 0.000 1.443 107 D HN 0.066 nan 8.370 nan 0.000 0.441 108 M N 0.386 119.990 119.600 0.008 0.000 2.484 108 M HA 0.670 5.150 4.480 -0.000 0.000 0.289 108 M C -1.640 174.689 176.300 0.049 0.000 1.206 108 M CA -0.798 54.518 55.300 0.026 0.000 0.892 108 M CB 2.907 35.513 32.600 0.011 0.000 1.712 108 M HN -0.038 nan 8.290 nan 0.000 0.462 109 K N 1.728 122.179 120.400 0.084 0.000 2.525 109 K HA 0.533 4.853 4.320 -0.000 0.000 0.254 109 K C -1.431 175.231 176.600 0.105 0.000 0.934 109 K CA -0.581 55.766 56.287 0.100 0.000 0.802 109 K CB 2.720 35.298 32.500 0.131 0.000 1.295 109 K HN 0.874 nan 8.250 nan 0.000 0.433 110 T N 1.045 115.641 114.554 0.069 0.000 2.867 110 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 110 T C -0.686 174.065 174.700 0.085 0.000 1.000 110 T CA -0.558 61.564 62.100 0.037 0.000 1.042 110 T CB 1.376 70.250 68.868 0.011 0.000 0.973 110 T HN 0.339 nan 8.240 nan 0.000 0.465 111 V N 1.518 121.491 119.914 0.099 0.000 3.204 111 V HA 0.790 4.910 4.120 -0.000 0.000 0.298 111 V C 0.073 176.281 176.094 0.191 0.000 1.328 111 V CA -0.439 61.950 62.300 0.148 0.000 1.035 111 V CB 2.230 34.189 31.823 0.227 0.000 1.095 111 V HN 0.993 nan 8.190 nan 0.000 0.442 112 G N 3.235 112.101 108.800 0.110 0.000 2.525 112 G HA2 0.657 4.617 3.960 -0.000 0.000 0.287 112 G HA3 0.657 4.617 3.960 -0.000 0.000 0.287 112 G C -2.849 171.904 174.900 -0.245 0.000 1.350 112 G CA -1.286 43.857 45.100 0.071 0.000 1.039 112 G HN 0.613 nan 8.290 nan 0.000 0.513 113 P HA 0.174 nan 4.420 nan 0.000 0.274 113 P C -0.273 176.702 177.300 -0.542 0.000 1.237 113 P CA -0.406 62.100 63.100 -0.990 0.000 0.793 113 P CB 0.449 31.826 31.700 -0.539 0.000 0.977 114 N N -1.284 117.086 118.700 -0.551 0.000 2.725 114 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 114 N C -0.373 174.963 175.510 -0.291 0.000 1.103 114 N CA 1.041 53.873 53.050 -0.363 0.000 0.707 114 N CB -1.354 36.996 38.487 -0.229 0.000 1.043 114 N HN 0.651 nan 8.380 nan 0.000 0.553 115 Q N -0.558 119.057 119.800 -0.310 0.000 2.274 115 Q HA 0.312 4.652 4.340 -0.000 0.000 0.268 115 Q C -1.195 174.735 176.000 -0.117 0.000 1.015 115 Q CA -0.649 55.071 55.803 -0.138 0.000 0.775 115 Q CB 1.074 29.787 28.738 -0.043 0.000 1.256 115 Q HN 0.223 nan 8.270 nan 0.000 0.442 116 W N 2.756 124.078 121.300 0.037 0.000 2.216 116 W HA 0.409 5.069 4.660 -0.000 0.000 0.326 116 W C -0.111 176.404 176.519 -0.007 0.000 1.319 116 W CA -0.239 57.106 57.345 -0.000 0.000 1.213 116 W CB 1.001 30.463 29.460 0.005 0.000 1.171 116 W HN 0.311 nan 8.180 nan 0.000 0.557 117 V N 3.989 124.038 119.914 0.225 0.000 2.735 117 V HA 0.268 4.388 4.120 -0.000 0.000 0.310 117 V C -0.680 175.494 176.094 0.133 0.000 1.061 117 V CA -1.034 61.368 62.300 0.170 0.000 0.913 117 V CB 1.664 33.606 31.823 0.199 0.000 1.005 117 V HN 0.582 nan 8.190 nan 0.000 0.428 118 H N 6.805 125.877 119.070 0.002 0.000 2.872 118 H HA 0.402 4.958 4.556 -0.000 0.000 0.273 118 H C -0.623 174.734 175.328 0.047 0.000 1.205 118 H CA -0.740 55.285 56.048 -0.039 0.000 1.342 118 H CB 0.571 30.283 29.762 -0.083 0.000 1.469 118 H HN 0.526 nan 8.280 nan 0.000 0.487 119 L N 6.215 127.472 121.223 0.057 0.000 2.361 119 L HA 0.084 4.424 4.340 -0.000 0.000 0.278 119 L C -0.860 175.989 176.870 -0.035 0.000 1.113 119 L CA 0.090 54.932 54.840 0.005 0.000 0.849 119 L CB -0.021 42.057 42.059 0.032 0.000 1.155 119 L HN 0.585 nan 8.230 nan 0.000 0.452 120 Y N 4.397 124.540 120.300 -0.262 0.000 2.442 120 Y HA 0.429 4.979 4.550 -0.000 0.000 0.330 120 Y C -1.229 174.615 175.900 -0.092 0.000 1.100 120 Y CA -1.330 56.600 58.100 -0.284 0.000 1.034 120 Y CB 1.584 39.597 38.460 -0.744 0.000 1.285 120 Y HN 0.547 nan 8.280 nan 0.000 0.440 121 N N 7.980 126.474 118.700 -0.342 0.000 2.629 121 N HA 0.345 5.085 4.740 -0.000 0.000 0.277 121 N C -2.766 172.557 175.510 -0.311 0.000 1.188 121 N CA -1.891 50.974 53.050 -0.307 0.000 0.835 121 N CB 2.520 40.995 38.487 -0.019 0.000 1.420 121 N HN 0.387 nan 8.380 nan 0.000 0.542 122 P HA 0.038 nan 4.420 nan 0.000 0.236 122 P C -0.403 176.857 177.300 -0.067 0.000 1.177 122 P CA 0.813 63.753 63.100 -0.267 0.000 0.773 122 P CB 0.557 32.094 31.700 -0.272 0.000 0.878 123 Q N -0.276 119.507 119.800 -0.029 0.000 3.075 123 Q HA 0.215 4.555 4.340 -0.000 0.000 0.318 123 Q C -1.326 174.741 176.000 0.112 0.000 0.907 123 Q CA -0.588 55.230 55.803 0.025 0.000 0.882 123 Q CB 0.487 29.219 28.738 -0.010 0.000 1.386 123 Q HN 0.288 nan 8.270 nan 0.000 0.408 124 Y N 0.698 121.053 120.300 0.092 0.000 2.331 124 Y HA 0.411 4.960 4.550 -0.000 0.000 0.338 124 Y C -0.280 175.723 175.900 0.171 0.000 0.976 124 Y CA -0.841 57.350 58.100 0.152 0.000 1.137 124 Y CB 0.972 39.599 38.460 0.277 0.000 1.172 124 Y HN 0.198 nan 8.280 nan 0.000 0.478 125 R N 7.597 127.717 120.500 -0.632 0.000 2.221 125 R HA 0.416 4.756 4.340 -0.000 0.000 0.327 125 R C -1.005 174.860 176.300 -0.724 0.000 1.033 125 R CA -0.446 55.371 56.100 -0.472 0.000 0.887 125 R CB 0.377 30.507 30.300 -0.284 0.000 1.057 125 R HN 0.821 nan 8.270 nan 0.000 0.455 126 I N 7.282 127.686 120.570 -0.276 0.000 2.556 126 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 126 I C -1.830 174.169 176.117 -0.195 0.000 1.114 126 I CA -2.067 59.142 61.300 -0.151 0.000 1.418 126 I CB 1.035 39.102 38.000 0.111 0.000 1.394 126 I HN 0.428 nan 8.210 nan 0.000 0.552 127 P HA 0.037 nan 4.420 nan 0.000 0.265 127 P C 0.288 177.481 177.300 -0.178 0.000 1.193 127 P CA 0.158 63.116 63.100 -0.237 0.000 0.765 127 P CB 0.629 32.117 31.700 -0.353 0.000 0.823 128 S N 1.682 117.326 115.700 -0.094 0.000 2.399 128 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 128 S C 1.223 175.799 174.600 -0.040 0.000 1.022 128 S CA 1.652 59.821 58.200 -0.052 0.000 0.983 128 S CB -0.619 62.563 63.200 -0.030 0.000 0.803 128 S HN 0.674 nan 8.310 nan 0.000 0.480 129 D N 1.471 121.851 120.400 -0.033 0.000 2.339 129 D HA 0.237 4.877 4.640 -0.000 0.000 0.217 129 D C 0.448 176.764 176.300 0.028 0.000 1.050 129 D CA -0.008 53.999 54.000 0.012 0.000 0.856 129 D CB -0.306 40.523 40.800 0.050 0.000 0.922 129 D HN 0.276 nan 8.370 nan 0.000 0.518 130 A N 0.719 123.492 122.820 -0.079 0.000 2.477 130 A HA 0.508 4.828 4.320 -0.000 0.000 0.246 130 A C 0.660 178.265 177.584 0.034 0.000 1.078 130 A CA 0.124 52.128 52.037 -0.055 0.000 0.770 130 A CB 0.098 18.821 19.000 -0.461 0.000 1.011 130 A HN 0.375 nan 8.150 nan 0.000 0.494 131 T N -1.321 113.302 114.554 0.114 0.000 2.865 131 T HA 0.556 4.906 4.350 -0.000 0.000 0.294 131 T C -0.407 174.345 174.700 0.087 0.000 1.119 131 T CA -0.033 62.108 62.100 0.067 0.000 1.007 131 T CB 1.367 70.267 68.868 0.054 0.000 1.225 131 T HN 0.739 nan 8.240 nan 0.000 0.515 132 D N 0.389 120.811 120.400 0.036 0.000 2.735 132 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 132 D C -0.401 175.931 176.300 0.054 0.000 1.175 132 D CA 0.629 54.651 54.000 0.037 0.000 0.683 132 D CB -1.137 39.725 40.800 0.104 0.000 1.008 132 D HN 0.658 nan 8.370 nan 0.000 0.416 133 M N 0.360 119.917 119.600 -0.072 0.000 2.250 133 M HA 0.373 4.853 4.480 -0.000 0.000 0.344 133 M C -0.232 175.888 176.300 -0.301 0.000 1.150 133 M CA -0.019 55.254 55.300 -0.045 0.000 1.147 133 M CB 1.117 33.677 32.600 -0.066 0.000 1.498 133 M HN 0.039 nan 8.290 nan 0.000 0.461 134 Y N 0.381 120.688 120.300 0.010 0.000 2.433 134 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 134 Y C -0.530 175.369 175.900 -0.002 0.000 1.026 134 Y CA -0.976 57.111 58.100 -0.021 0.000 1.037 134 Y CB 1.791 40.274 38.460 0.038 0.000 1.245 134 Y HN 0.417 nan 8.280 nan 0.000 0.443 135 V N 5.839 125.757 119.914 0.007 0.000 2.509 135 V HA 0.592 4.712 4.120 -0.000 0.000 0.284 135 V C -1.397 174.833 176.094 0.226 0.000 1.047 135 V CA -0.320 61.950 62.300 -0.049 0.000 0.952 135 V CB 0.636 32.319 31.823 -0.234 0.000 0.988 135 V HN 0.709 nan 8.190 nan 0.000 0.469 136 Y N 3.824 124.199 120.300 0.124 0.000 2.615 136 Y HA 0.853 5.403 4.550 -0.000 0.000 0.341 136 Y C -1.332 174.711 175.900 0.239 0.000 1.089 136 Y CA -1.329 56.920 58.100 0.248 0.000 1.049 136 Y CB 1.850 40.438 38.460 0.213 0.000 1.296 136 Y HN 0.374 nan 8.280 nan 0.000 0.470 137 V N 2.172 122.353 119.914 0.446 0.000 2.540 137 V HA 0.959 5.079 4.120 -0.000 0.000 0.302 137 V C -0.256 176.096 176.094 0.430 0.000 1.035 137 V CA 0.028 62.501 62.300 0.288 0.000 0.873 137 V CB 0.712 32.693 31.823 0.264 0.000 0.992 137 V HN 1.268 nan 8.190 nan 0.000 0.428 138 A N 3.353 126.318 122.820 0.240 0.000 2.534 138 A HA 1.008 5.328 4.320 -0.000 0.000 0.300 138 A C -0.269 177.286 177.584 -0.047 0.000 1.223 138 A CA 0.006 52.163 52.037 0.201 0.000 0.666 138 A CB 1.866 21.076 19.000 0.349 0.000 1.316 138 A HN 0.945 nan 8.150 nan 0.000 0.468 139 T N -3.273 111.226 114.554 -0.091 0.000 2.926 139 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 139 T C 0.919 175.557 174.700 -0.102 0.000 1.054 139 T CA 0.242 62.220 62.100 -0.203 0.000 1.015 139 T CB 1.469 70.103 68.868 -0.389 0.000 1.167 139 T HN 1.751 nan 8.240 nan 0.000 0.526 140 A N 0.050 122.791 122.820 -0.132 0.000 1.898 140 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 140 A C 1.192 178.738 177.584 -0.064 0.000 1.183 140 A CA 1.283 53.277 52.037 -0.071 0.000 0.622 140 A CB -0.554 18.401 19.000 -0.074 0.000 0.824 140 A HN 0.840 nan 8.150 nan 0.000 0.444 141 D N -0.810 119.526 120.400 -0.106 0.000 3.404 141 D HA 0.263 4.903 4.640 -0.000 0.000 0.329 141 D C -1.500 174.731 176.300 -0.116 0.000 1.421 141 D CA 0.050 53.998 54.000 -0.086 0.000 0.742 141 D CB -0.022 40.736 40.800 -0.070 0.000 1.290 141 D HN 0.514 nan 8.370 nan 0.000 0.600 142 D N -2.707 117.609 120.400 -0.140 0.000 2.677 142 D HA 0.397 5.037 4.640 -0.000 0.000 0.298 142 D C -0.028 176.193 176.300 -0.131 0.000 1.250 142 D CA -0.609 53.301 54.000 -0.149 0.000 0.888 142 D CB 0.599 41.271 40.800 -0.214 0.000 1.397 142 D HN -0.151 nan 8.370 nan 0.000 0.461 143 T N -2.106 112.377 114.554 -0.118 0.000 3.331 143 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 143 T C 0.827 175.484 174.700 -0.071 0.000 1.010 143 T CA -0.669 61.373 62.100 -0.095 0.000 0.928 143 T CB -1.130 67.675 68.868 -0.105 0.000 1.154 143 T HN 0.602 nan 8.240 nan 0.000 0.516 144 I N -0.479 120.039 120.570 -0.086 0.000 2.813 144 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 144 I C -0.100 176.045 176.117 0.047 0.000 1.196 144 I CA -0.574 60.692 61.300 -0.055 0.000 1.421 144 I CB 0.129 38.020 38.000 -0.182 0.000 1.365 144 I HN 0.045 nan 8.210 nan 0.000 0.591 145 N N 4.409 123.111 118.700 0.003 0.000 2.492 145 N HA 0.481 5.221 4.740 -0.000 0.000 0.260 145 N C -0.824 174.701 175.510 0.024 0.000 1.215 145 N CA -0.124 52.869 53.050 -0.095 0.000 0.923 145 N CB 0.587 38.988 38.487 -0.142 0.000 1.092 145 N HN 0.595 nan 8.380 nan 0.000 0.448 146 F N -0.856 118.957 119.950 -0.229 0.000 2.685 146 F HA 0.616 5.143 4.527 -0.000 0.000 0.315 146 F C -1.778 173.787 175.800 -0.392 0.000 1.126 146 F CA -1.330 56.613 58.000 -0.095 0.000 0.950 146 F CB 1.030 40.200 39.000 0.283 0.000 1.360 146 F HN 0.248 nan 8.300 nan 0.000 0.469 147 Y N 2.449 122.900 120.300 0.252 0.000 2.425 147 Y HA 0.709 5.259 4.550 -0.000 0.000 0.344 147 Y C -0.030 175.984 175.900 0.191 0.000 0.969 147 Y CA -1.315 56.839 58.100 0.090 0.000 1.052 147 Y CB 1.974 40.476 38.460 0.070 0.000 1.215 147 Y HN 0.781 nan 8.280 nan 0.000 0.451 148 I N -0.839 119.837 120.570 0.177 0.000 2.846 148 I HA 0.878 5.048 4.170 -0.000 0.000 0.307 148 I C -1.408 174.723 176.117 0.022 0.000 1.053 148 I CA -0.724 60.639 61.300 0.107 0.000 1.050 148 I CB 2.564 40.510 38.000 -0.091 0.000 1.239 148 I HN 0.448 nan 8.210 nan 0.000 0.439 149 D N 1.917 122.344 120.400 0.046 0.000 2.599 149 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 149 D C -0.922 175.438 176.300 0.099 0.000 1.232 149 D CA 0.195 54.251 54.000 0.093 0.000 0.819 149 D CB 1.706 42.429 40.800 -0.128 0.000 1.401 149 D HN 0.689 nan 8.370 nan 0.000 0.429 150 E N -0.628 119.685 120.200 0.189 0.000 2.252 150 E HA -0.163 4.187 4.350 -0.000 0.000 0.218 150 E C -0.922 175.781 176.600 0.172 0.000 1.253 150 E CA 0.741 57.243 56.400 0.171 0.000 0.705 150 E CB -1.663 28.100 29.700 0.105 0.000 1.172 150 E HN 0.463 nan 8.360 nan 0.000 0.369 151 A N 1.320 124.295 122.820 0.259 0.000 2.347 151 A HA 0.570 4.890 4.320 -0.000 0.000 0.287 151 A C 0.471 178.306 177.584 0.419 0.000 1.199 151 A CA -0.063 52.193 52.037 0.365 0.000 0.851 151 A CB 0.396 19.642 19.000 0.411 0.000 1.118 151 A HN 0.305 nan 8.150 nan 0.000 0.525 152 I N 1.994 122.682 120.570 0.196 0.000 2.582 152 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 152 I C 0.510 176.328 176.117 -0.500 0.000 1.066 152 I CA -0.564 60.570 61.300 -0.275 0.000 1.053 152 I CB 2.671 40.389 38.000 -0.471 0.000 1.241 152 I HN 0.686 nan 8.210 nan 0.000 0.421 153 G N 3.868 111.964 108.800 -1.174 0.000 2.544 153 G HA2 0.820 4.780 3.960 -0.000 0.000 0.313 153 G HA3 0.820 4.780 3.960 -0.000 0.000 0.313 153 G C -1.110 173.647 174.900 -0.238 0.000 1.316 153 G CA -0.341 44.328 45.100 -0.720 0.000 0.944 153 G HN 0.815 nan 8.290 nan 0.000 0.489 154 A N 1.634 124.395 122.820 -0.099 0.000 2.567 154 A HA 0.823 5.143 4.320 -0.000 0.000 0.289 154 A C -0.463 177.253 177.584 0.219 0.000 1.177 154 A CA -0.565 51.515 52.037 0.072 0.000 0.694 154 A CB 0.952 19.981 19.000 0.047 0.000 1.292 154 A HN 1.083 nan 8.150 nan 0.000 0.425 155 V N 1.198 121.192 119.914 0.133 0.000 2.763 155 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 155 V C 1.283 177.432 176.094 0.092 0.000 1.059 155 V CA 0.414 62.813 62.300 0.165 0.000 1.138 155 V CB 0.819 32.656 31.823 0.023 0.000 0.940 155 V HN 1.386 nan 8.190 nan 0.000 0.489 156 A N 3.936 126.775 122.820 0.031 0.000 2.561 156 A HA 0.462 4.782 4.320 -0.000 0.000 0.234 156 A C 1.574 179.160 177.584 0.004 0.000 1.055 156 A CA 0.610 52.643 52.037 -0.007 0.000 0.756 156 A CB -0.514 18.441 19.000 -0.075 0.000 0.986 156 A HN 2.226 nan 8.150 nan 0.000 0.505 157 G N 1.313 110.120 108.800 0.011 0.000 2.217 157 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 157 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 157 G C 0.487 175.424 174.900 0.063 0.000 0.990 157 G CA 0.471 45.586 45.100 0.025 0.000 0.627 157 G HN 1.300 nan 8.290 nan 0.000 0.522 158 T N 1.950 116.554 114.554 0.083 0.000 2.784 158 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 158 T C 0.679 175.509 174.700 0.216 0.000 0.942 158 T CA 0.218 62.395 62.100 0.129 0.000 1.161 158 T CB 1.705 70.661 68.868 0.148 0.000 0.885 158 T HN 0.503 nan 8.240 nan 0.000 0.534 159 V N 6.309 126.333 119.914 0.185 0.000 2.498 159 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 159 V C 0.404 176.587 176.094 0.150 0.000 1.048 159 V CA -0.331 62.094 62.300 0.209 0.000 0.967 159 V CB 0.549 32.447 31.823 0.126 0.000 0.988 159 V HN 0.749 nan 8.190 nan 0.000 0.473 160 I N 0.000 120.610 120.570 0.066 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 160 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494