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 3ixt_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTLRESGPA LVKPTQTLTL TcTFSGFSLS TAGMGWIRQP PGKALEWLAD DATA SEQUENCE IWWDDKKHYN PSLKDRLTIS KDTSKNQVVL KMDPADTATY YcARDMIFNF DATA SEQUENCE DVWGQGTTVT VSSASTKGPS VFPLAPXXXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.058 176.000 0.097 0.000 1.003 1 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 2 V N 2.701 122.684 119.914 0.114 0.000 2.529 2 V HA 0.387 4.508 4.120 0.002 0.000 0.292 2 V C 0.668 176.863 176.094 0.168 0.000 1.028 2 V CA 1.189 63.602 62.300 0.189 0.000 1.074 2 V CB 0.507 32.423 31.823 0.156 0.000 0.958 2 V HN 0.955 nan 8.190 nan 0.000 0.481 3 T N 3.811 118.488 114.554 0.204 0.000 2.916 3 T HA 0.868 5.219 4.350 0.002 0.000 0.292 3 T C -1.009 173.817 174.700 0.211 0.000 1.064 3 T CA -0.909 61.291 62.100 0.166 0.000 1.011 3 T CB 1.858 70.797 68.868 0.118 0.000 1.152 3 T HN 0.315 nan 8.240 nan 0.000 0.510 4 L N 0.659 121.979 121.223 0.161 0.000 2.493 4 L HA 0.652 4.993 4.340 0.002 0.000 0.265 4 L C -0.407 176.525 176.870 0.103 0.000 0.954 4 L CA -0.927 54.005 54.840 0.154 0.000 0.844 4 L CB 2.504 44.623 42.059 0.099 0.000 1.302 4 L HN 0.686 nan 8.230 nan 0.000 0.405 5 R N 2.081 122.635 120.500 0.090 0.000 2.483 5 R HA 0.487 4.828 4.340 0.002 0.000 0.303 5 R C -1.128 175.219 176.300 0.078 0.000 0.987 5 R CA -0.644 55.500 56.100 0.073 0.000 0.881 5 R CB 1.642 31.978 30.300 0.059 0.000 1.177 5 R HN 0.632 nan 8.270 nan 0.000 0.451 6 E N 1.205 121.455 120.200 0.083 0.000 2.373 6 E HA 0.272 4.623 4.350 0.002 0.000 0.263 6 E C -0.626 176.056 176.600 0.137 0.000 1.073 6 E CA -0.084 56.412 56.400 0.160 0.000 0.894 6 E CB 1.348 31.169 29.700 0.203 0.000 1.008 6 E HN 0.620 nan 8.360 nan 0.000 0.420 7 S N -0.240 115.555 115.700 0.158 0.000 2.537 7 S HA 0.894 5.365 4.470 0.002 0.000 0.270 7 S C -0.243 174.387 174.600 0.050 0.000 1.142 7 S CA -0.412 57.837 58.200 0.081 0.000 0.870 7 S CB 1.907 65.141 63.200 0.057 0.000 1.112 7 S HN 0.851 nan 8.310 nan 0.000 0.466 8 G N 0.897 109.703 108.800 0.010 0.000 2.315 8 G HA2 0.556 4.517 3.960 0.002 0.000 0.294 8 G HA3 0.556 4.517 3.960 0.002 0.000 0.294 8 G C -3.402 171.479 174.900 -0.032 0.000 1.300 8 G CA -0.662 44.419 45.100 -0.031 0.000 0.843 8 G HN 0.764 nan 8.290 nan 0.000 0.527 9 P HA 0.439 nan 4.420 nan 0.000 0.269 9 P C 0.659 177.943 177.300 -0.027 0.000 1.209 9 P CA 0.524 63.606 63.100 -0.031 0.000 0.776 9 P CB 1.599 33.275 31.700 -0.039 0.000 0.876 10 A N 2.536 125.352 122.820 -0.006 0.000 2.030 10 A HA 0.104 4.425 4.320 0.002 0.000 0.215 10 A C 0.742 178.322 177.584 -0.006 0.000 1.164 10 A CA 0.721 52.755 52.037 -0.007 0.000 0.697 10 A CB -0.249 18.754 19.000 0.005 0.000 0.827 10 A HN 0.498 nan 8.150 nan 0.000 0.457 11 L N -0.692 120.537 121.223 0.011 0.000 2.365 11 L HA 0.751 5.092 4.340 0.002 0.000 0.273 11 L C -1.062 175.826 176.870 0.029 0.000 1.000 11 L CA -0.812 54.048 54.840 0.032 0.000 0.819 11 L CB 2.150 44.253 42.059 0.074 0.000 1.284 11 L HN 0.029 nan 8.230 nan 0.000 0.418 12 V N 4.740 124.677 119.914 0.038 0.000 2.817 12 V HA 0.458 4.579 4.120 0.002 0.000 0.303 12 V C -0.660 175.457 176.094 0.039 0.000 1.151 12 V CA -0.763 61.550 62.300 0.022 0.000 0.929 12 V CB 2.150 33.965 31.823 -0.013 0.000 1.030 12 V HN 0.851 nan 8.190 nan 0.000 0.427 13 K N 6.296 126.716 120.400 0.033 0.000 2.276 13 K HA 0.365 4.686 4.320 0.002 0.000 0.259 13 K C -2.490 174.125 176.600 0.024 0.000 1.001 13 K CA -1.189 55.119 56.287 0.035 0.000 0.927 13 K CB 0.357 32.872 32.500 0.025 0.000 0.969 13 K HN 0.469 nan 8.250 nan 0.000 0.490 14 P HA -0.123 nan 4.420 nan 0.000 0.268 14 P C 0.272 177.576 177.300 0.007 0.000 1.208 14 P CA 0.617 63.729 63.100 0.020 0.000 0.777 14 P CB 0.504 32.217 31.700 0.022 0.000 0.875 15 T N -2.231 112.324 114.554 0.002 0.000 9.266 15 T HA -0.294 4.057 4.350 0.002 0.000 0.342 15 T C 0.410 175.101 174.700 -0.014 0.000 1.919 15 T CA 1.262 63.358 62.100 -0.006 0.000 2.973 15 T CB -2.154 66.711 68.868 -0.005 0.000 2.373 15 T HN 0.561 nan 8.240 nan 0.000 1.071 16 Q N 1.518 121.310 119.800 -0.013 0.000 2.443 16 Q HA 0.499 4.840 4.340 0.002 0.000 0.232 16 Q C 0.014 175.991 176.000 -0.038 0.000 1.026 16 Q CA 0.292 56.081 55.803 -0.023 0.000 0.924 16 Q CB 0.667 29.395 28.738 -0.017 0.000 1.256 16 Q HN 0.483 nan 8.270 nan 0.000 0.519 17 T N 1.673 116.197 114.554 -0.050 0.000 2.837 17 T HA 0.362 4.713 4.350 0.002 0.000 0.285 17 T C -0.719 173.924 174.700 -0.094 0.000 0.984 17 T CA -0.579 61.478 62.100 -0.072 0.000 1.049 17 T CB 0.531 69.356 68.868 -0.070 0.000 0.947 17 T HN 0.262 nan 8.240 nan 0.000 0.472 18 L N 3.615 124.758 121.223 -0.133 0.000 2.289 18 L HA 0.563 4.904 4.340 0.002 0.000 0.285 18 L C -0.212 176.529 176.870 -0.214 0.000 1.049 18 L CA 0.261 54.989 54.840 -0.186 0.000 0.804 18 L CB 1.236 43.136 42.059 -0.266 0.000 1.195 18 L HN 0.566 nan 8.230 nan 0.000 0.428 19 T N 6.672 121.108 114.554 -0.197 0.000 2.864 19 T HA 0.509 4.860 4.350 0.002 0.000 0.310 19 T C -0.313 174.258 174.700 -0.214 0.000 1.040 19 T CA -0.280 61.703 62.100 -0.195 0.000 0.977 19 T CB 0.309 69.104 68.868 -0.122 0.000 0.976 19 T HN 0.433 nan 8.240 nan 0.000 0.459 20 L N 2.606 123.630 121.223 -0.331 0.000 2.334 20 L HA 0.682 5.023 4.340 0.002 0.000 0.275 20 L C 0.326 177.115 176.870 -0.135 0.000 1.036 20 L CA -0.712 53.940 54.840 -0.314 0.000 0.807 20 L CB 1.679 43.326 42.059 -0.686 0.000 1.231 20 L HN 0.483 nan 8.230 nan 0.000 0.438 21 T N 0.723 115.355 114.554 0.130 0.000 2.848 21 T HA 0.227 4.579 4.350 0.002 0.000 0.285 21 T C -1.114 173.827 174.700 0.402 0.000 0.995 21 T CA -0.343 61.902 62.100 0.243 0.000 0.970 21 T CB 1.505 70.438 68.868 0.109 0.000 0.976 21 T HN 0.598 nan 8.240 nan 0.000 0.441 22 c N 4.322 123.189 118.600 0.445 0.000 2.264 22 c HA 0.647 5.218 4.570 0.002 0.000 0.322 22 c C 0.339 174.543 174.090 0.190 0.000 1.210 22 c CA -0.196 56.287 56.329 0.256 0.000 1.539 22 c CB -1.239 41.320 42.510 0.082 0.000 2.167 22 c HN 0.923 nan 8.230 nan 0.000 0.463 23 T N 7.086 121.699 114.554 0.100 0.000 2.767 23 T HA 0.623 4.974 4.350 0.002 0.000 0.284 23 T C -0.478 174.231 174.700 0.014 0.000 0.973 23 T CA -0.007 62.071 62.100 -0.037 0.000 0.996 23 T CB 0.395 69.228 68.868 -0.058 0.000 0.927 23 T HN 0.621 nan 8.240 nan 0.000 0.456 24 F N 0.438 120.350 119.950 -0.063 0.000 2.654 24 F HA 0.922 5.450 4.527 0.002 0.000 0.334 24 F C -0.001 175.725 175.800 -0.124 0.000 1.078 24 F CA -1.280 56.676 58.000 -0.073 0.000 0.986 24 F CB 1.282 40.231 39.000 -0.085 0.000 1.362 24 F HN 0.543 nan 8.300 nan 0.000 0.498 25 S N -1.627 114.195 115.700 0.203 0.000 2.615 25 S HA 0.709 5.180 4.470 0.002 0.000 0.269 25 S C 0.015 174.739 174.600 0.207 0.000 1.161 25 S CA -0.423 57.834 58.200 0.096 0.000 0.817 25 S CB 1.034 64.256 63.200 0.036 0.000 1.131 25 S HN 2.416 nan 8.310 nan 0.000 0.467 26 G N 0.027 108.921 108.800 0.157 0.000 2.258 26 G HA2 -0.092 3.869 3.960 0.002 0.000 0.233 26 G HA3 -0.092 3.869 3.960 0.002 0.000 0.233 26 G C -0.126 174.953 174.900 0.299 0.000 1.006 26 G CA 0.501 45.727 45.100 0.210 0.000 0.620 26 G HN 2.017 nan 8.290 nan 0.000 0.511 27 F N -0.384 119.646 119.950 0.133 0.000 2.686 27 F HA 0.854 5.382 4.527 0.002 0.000 0.311 27 F C -0.504 175.422 175.800 0.210 0.000 1.128 27 F CA -0.716 57.346 58.000 0.104 0.000 0.946 27 F CB 1.426 40.435 39.000 0.016 0.000 1.336 27 F HN 0.314 nan 8.300 nan 0.000 0.457 28 S N 1.767 117.540 115.700 0.121 0.000 2.501 28 S HA 0.454 4.925 4.470 0.002 0.000 0.301 28 S C 0.263 174.974 174.600 0.184 0.000 1.096 28 S CA -0.823 57.424 58.200 0.078 0.000 1.063 28 S CB 1.541 64.799 63.200 0.096 0.000 1.042 28 S HN 0.927 nan 8.310 nan 0.000 0.494 29 L N 3.809 125.149 121.223 0.195 0.000 2.395 29 L HA 0.018 4.359 4.340 0.002 0.000 0.218 29 L C 2.118 179.161 176.870 0.287 0.000 1.130 29 L CA 1.148 56.143 54.840 0.259 0.000 0.826 29 L CB -0.256 41.983 42.059 0.301 0.000 0.941 29 L HN 0.874 nan 8.230 nan 0.000 0.451 30 S N -2.403 113.436 115.700 0.232 0.000 2.522 30 S HA -0.018 4.453 4.470 0.002 0.000 0.227 30 S C 0.943 175.659 174.600 0.193 0.000 0.986 30 S CA -0.097 58.247 58.200 0.240 0.000 0.929 30 S CB -0.631 62.670 63.200 0.168 0.000 0.769 30 S HN 0.256 nan 8.310 nan 0.000 0.529 31 T N 3.533 118.159 114.554 0.119 0.000 2.901 31 T HA 0.538 4.889 4.350 0.002 0.000 0.301 31 T C 0.432 174.947 174.700 -0.309 0.000 1.012 31 T CA 0.039 62.129 62.100 -0.018 0.000 1.135 31 T CB 0.870 69.760 68.868 0.037 0.000 0.936 31 T HN 0.522 nan 8.240 nan 0.000 0.539 32 A N 2.407 124.880 122.820 -0.578 0.000 2.540 32 A HA 0.497 4.818 4.320 0.002 0.000 0.239 32 A C 1.615 178.485 177.584 -1.190 0.000 1.061 32 A CA 0.295 51.474 52.037 -1.430 0.000 0.758 32 A CB -0.775 17.779 19.000 -0.743 0.000 0.991 32 A HN 1.543 nan 8.150 nan 0.000 0.502 33 G N 0.624 108.262 108.800 -1.936 0.000 2.213 33 G HA2 -0.195 3.766 3.960 0.002 0.000 0.236 33 G HA3 -0.195 3.766 3.960 0.002 0.000 0.236 33 G C 0.181 174.983 174.900 -0.162 0.000 0.991 33 G CA 0.563 45.183 45.100 -0.799 0.000 0.629 33 G HN 0.849 nan 8.290 nan 0.000 0.517 34 M N 1.092 120.633 119.600 -0.098 0.000 2.288 34 M HA 0.661 5.142 4.480 0.002 0.000 0.334 34 M C 0.593 176.943 176.300 0.084 0.000 1.150 34 M CA 0.618 55.931 55.300 0.021 0.000 1.118 34 M CB 1.571 34.235 32.600 0.107 0.000 1.501 34 M HN 1.061 nan 8.290 nan 0.000 0.462 35 G N 1.880 110.649 108.800 -0.051 0.000 2.556 35 G HA2 0.464 4.425 3.960 0.002 0.000 0.294 35 G HA3 0.464 4.425 3.960 0.002 0.000 0.294 35 G C -2.569 172.132 174.900 -0.332 0.000 1.516 35 G CA -0.881 44.264 45.100 0.076 0.000 0.824 35 G HN 0.655 nan 8.290 nan 0.000 0.535 36 W N 0.106 121.311 121.300 -0.160 0.000 2.606 36 W HA 0.802 5.463 4.660 0.002 0.000 0.332 36 W C -0.093 176.300 176.519 -0.210 0.000 1.052 36 W CA -0.610 56.632 57.345 -0.172 0.000 1.223 36 W CB 2.097 31.508 29.460 -0.082 0.000 1.383 36 W HN 0.370 nan 8.180 nan 0.000 0.524 37 I N 3.155 123.803 120.570 0.131 0.000 2.656 37 I HA 0.481 4.652 4.170 0.002 0.000 0.292 37 I C -0.395 175.877 176.117 0.259 0.000 1.144 37 I CA -1.217 60.164 61.300 0.135 0.000 1.038 37 I CB 2.120 40.143 38.000 0.038 0.000 1.244 37 I HN 0.419 nan 8.210 nan 0.000 0.420 38 R N 4.044 124.609 120.500 0.107 0.000 2.854 38 R HA 0.757 5.098 4.340 0.002 0.000 0.271 38 R C -1.328 174.957 176.300 -0.025 0.000 0.994 38 R CA -0.920 55.090 56.100 -0.150 0.000 0.945 38 R CB 2.121 31.982 30.300 -0.732 0.000 1.194 38 R HN 0.637 nan 8.270 nan 0.000 0.476 39 Q N 2.169 121.930 119.800 -0.065 0.000 2.337 39 Q HA 0.415 4.756 4.340 0.002 0.000 0.260 39 Q C -2.579 173.394 176.000 -0.045 0.000 0.982 39 Q CA -2.161 53.654 55.803 0.019 0.000 0.734 39 Q CB 2.368 31.196 28.738 0.151 0.000 1.272 39 Q HN 0.459 nan 8.270 nan 0.000 0.461 40 P HA 0.165 nan 4.420 nan 0.000 0.272 40 P C -2.587 174.717 177.300 0.005 0.000 1.230 40 P CA -1.116 61.972 63.100 -0.019 0.000 0.788 40 P CB 0.016 31.716 31.700 0.001 0.000 0.949 41 P HA 0.016 nan 4.420 nan 0.000 0.262 41 P C 0.804 178.118 177.300 0.024 0.000 1.182 41 P CA 1.253 64.364 63.100 0.019 0.000 0.761 41 P CB -0.180 31.538 31.700 0.029 0.000 0.795 42 G N 2.038 110.852 108.800 0.023 0.000 2.341 42 G HA2 -0.285 3.676 3.960 0.002 0.000 0.292 42 G HA3 -0.285 3.676 3.960 0.002 0.000 0.292 42 G C -0.065 174.850 174.900 0.024 0.000 1.021 42 G CA 0.273 45.387 45.100 0.024 0.000 0.905 42 G HN 0.560 nan 8.290 nan 0.000 0.508 43 K N -0.929 119.486 120.400 0.024 0.000 2.480 43 K HA 0.780 5.101 4.320 0.002 0.000 0.258 43 K C 0.543 177.161 176.600 0.029 0.000 0.990 43 K CA -0.484 55.820 56.287 0.027 0.000 0.857 43 K CB 1.869 34.386 32.500 0.029 0.000 1.384 43 K HN 0.418 nan 8.250 nan 0.000 0.446 44 A N 1.102 123.942 122.820 0.034 0.000 2.292 44 A HA 0.369 4.690 4.320 0.002 0.000 0.265 44 A C -0.180 177.437 177.584 0.055 0.000 1.133 44 A CA -0.294 51.766 52.037 0.038 0.000 0.807 44 A CB -0.050 18.976 19.000 0.043 0.000 1.102 44 A HN 0.574 nan 8.150 nan 0.000 0.502 45 L N 0.309 121.572 121.223 0.067 0.000 2.349 45 L HA 0.355 4.696 4.340 0.002 0.000 0.275 45 L C 0.588 177.542 176.870 0.139 0.000 1.115 45 L CA 0.160 55.064 54.840 0.106 0.000 0.820 45 L CB 0.694 42.823 42.059 0.117 0.000 1.135 45 L HN 0.821 nan 8.230 nan 0.000 0.445 46 E N 2.506 122.796 120.200 0.150 0.000 2.218 46 E HA 0.137 4.488 4.350 0.002 0.000 0.263 46 E C -1.495 175.244 176.600 0.231 0.000 0.879 46 E CA -0.827 55.678 56.400 0.175 0.000 0.762 46 E CB 1.220 30.986 29.700 0.111 0.000 1.166 46 E HN 0.482 nan 8.360 nan 0.000 0.415 47 W N 5.756 127.129 121.300 0.122 0.000 2.190 47 W HA 0.171 4.832 4.660 0.001 0.000 0.330 47 W C -0.577 176.033 176.519 0.151 0.000 1.299 47 W CA -0.114 57.311 57.345 0.134 0.000 1.215 47 W CB 0.680 30.243 29.460 0.170 0.000 1.147 47 W HN 0.628 nan 8.180 nan 0.000 0.563 48 L N 4.107 124.825 121.223 -0.841 0.000 2.586 48 L HA 0.580 4.921 4.340 0.002 0.000 0.204 48 L C 0.623 176.811 176.870 -1.136 0.000 1.053 48 L CA 1.012 55.447 54.840 -0.675 0.000 0.856 48 L CB -0.832 41.104 42.059 -0.204 0.000 1.192 48 L HN 0.592 nan 8.230 nan 0.000 0.484 49 A N -1.002 121.027 122.820 -1.319 0.000 2.567 49 A HA 0.613 4.934 4.320 0.002 0.000 0.291 49 A C -1.996 175.612 177.584 0.040 0.000 1.048 49 A CA -0.154 51.496 52.037 -0.646 0.000 0.661 49 A CB 1.077 19.942 19.000 -0.225 0.000 1.288 49 A HN 0.139 nan 8.150 nan 0.000 0.424 50 D N -0.547 120.025 120.400 0.287 0.000 2.692 50 D HA 0.742 5.383 4.640 0.002 0.000 0.303 50 D C -0.943 175.473 176.300 0.193 0.000 1.278 50 D CA -0.146 54.052 54.000 0.330 0.000 0.852 50 D CB 1.288 42.375 40.800 0.478 0.000 1.375 50 D HN 1.247 nan 8.370 nan 0.000 0.453 51 I N -1.223 119.386 120.570 0.066 0.000 2.908 51 I HA 0.592 4.763 4.170 0.002 0.000 0.300 51 I C -1.822 174.264 176.117 -0.052 0.000 1.385 51 I CA -0.656 60.712 61.300 0.113 0.000 1.004 51 I CB 1.677 39.746 38.000 0.115 0.000 1.309 51 I HN 0.485 nan 8.210 nan 0.000 0.449 52 W N 3.764 125.112 121.300 0.079 0.000 2.958 52 W HA 0.407 5.068 4.660 0.002 0.000 0.339 52 W C 0.386 176.972 176.519 0.112 0.000 1.174 52 W CA -0.244 57.175 57.345 0.123 0.000 1.064 52 W CB 0.224 29.682 29.460 -0.004 0.000 1.471 52 W HN 0.655 nan 8.180 nan 0.000 0.599 53 W N 0.758 122.238 121.300 0.301 0.000 2.465 53 W HA -0.103 4.558 4.660 0.002 0.000 0.268 53 W C 0.998 177.611 176.519 0.157 0.000 1.242 53 W CA 1.579 59.038 57.345 0.190 0.000 1.248 53 W CB -0.461 29.099 29.460 0.165 0.000 1.118 53 W HN 0.240 nan 8.180 nan 0.000 0.587 54 D N -0.328 119.628 120.400 -0.739 0.000 2.325 54 D HA -0.024 4.617 4.640 0.002 0.000 0.225 54 D C 0.472 176.622 176.300 -0.251 0.000 1.096 54 D CA 0.662 54.304 54.000 -0.597 0.000 0.844 54 D CB -0.728 39.538 40.800 -0.889 0.000 0.925 54 D HN 0.237 nan 8.370 nan 0.000 0.513 55 D N -0.385 119.958 120.400 -0.095 0.000 3.077 55 D HA -0.191 4.450 4.640 0.002 0.000 0.212 55 D C -0.542 175.745 176.300 -0.021 0.000 1.125 55 D CA 0.616 54.609 54.000 -0.011 0.000 0.970 55 D CB -1.084 39.708 40.800 -0.013 0.000 1.110 55 D HN 0.339 nan 8.370 nan 0.000 0.419 56 K N 0.686 121.053 120.400 -0.055 0.000 2.401 56 K HA 0.209 4.530 4.320 0.002 0.000 0.278 56 K C 0.181 176.789 176.600 0.014 0.000 1.018 56 K CA 0.375 56.606 56.287 -0.093 0.000 0.981 56 K CB 0.684 33.045 32.500 -0.231 0.000 0.933 56 K HN 0.096 nan 8.250 nan 0.000 0.477 57 K N 2.300 122.588 120.400 -0.186 0.000 2.375 57 K HA 0.389 4.710 4.320 0.002 0.000 0.249 57 K C -1.164 175.118 176.600 -0.529 0.000 0.942 57 K CA -0.904 55.251 56.287 -0.220 0.000 0.806 57 K CB 1.803 34.209 32.500 -0.157 0.000 1.227 57 K HN 0.521 nan 8.250 nan 0.000 0.430 58 H N 0.118 119.119 119.070 -0.114 0.000 2.768 58 H HA 0.464 5.021 4.556 0.002 0.000 0.371 58 H C -1.435 173.756 175.328 -0.229 0.000 1.151 58 H CA -0.590 55.484 56.048 0.045 0.000 1.165 58 H CB 1.320 31.322 29.762 0.400 0.000 1.722 58 H HN 0.414 nan 8.280 nan 0.000 0.543 59 Y N -0.155 120.380 120.300 0.392 0.000 2.524 59 Y HA 0.220 4.771 4.550 0.002 0.000 0.347 59 Y C -0.095 175.891 175.900 0.143 0.000 1.005 59 Y CA -1.187 56.958 58.100 0.075 0.000 1.025 59 Y CB 1.500 39.979 38.460 0.033 0.000 1.275 59 Y HN 0.564 nan 8.280 nan 0.000 0.460 60 N N 3.456 122.191 118.700 0.058 0.000 2.411 60 N HA 0.176 4.917 4.740 0.002 0.000 0.259 60 N C -2.078 173.540 175.510 0.179 0.000 1.103 60 N CA -2.040 51.138 53.050 0.213 0.000 0.954 60 N CB 1.266 39.809 38.487 0.094 0.000 1.085 60 N HN 0.316 nan 8.380 nan 0.000 0.485 61 P HA -0.118 nan 4.420 nan 0.000 0.217 61 P C 1.039 178.396 177.300 0.095 0.000 1.148 61 P CA 1.169 64.352 63.100 0.138 0.000 0.834 61 P CB 0.333 32.116 31.700 0.138 0.000 0.783 62 S N -0.537 115.225 115.700 0.102 0.000 2.370 62 S HA -0.093 4.378 4.470 0.002 0.000 0.226 62 S C 1.288 175.920 174.600 0.052 0.000 1.033 62 S CA 1.030 59.276 58.200 0.076 0.000 1.011 62 S CB -0.808 62.443 63.200 0.086 0.000 0.852 62 S HN 0.186 nan 8.310 nan 0.000 0.457 63 L N 0.998 122.250 121.223 0.047 0.000 3.036 63 L HA 0.371 4.712 4.340 0.002 0.000 0.237 63 L C -0.152 176.715 176.870 -0.005 0.000 1.319 63 L CA -0.252 54.601 54.840 0.021 0.000 1.112 63 L CB -0.021 42.049 42.059 0.017 0.000 1.480 63 L HN -0.041 nan 8.230 nan 0.000 0.506 64 K N 1.167 121.567 120.400 -0.000 0.000 2.259 64 K HA 0.284 4.605 4.320 0.002 0.000 0.249 64 K C -0.594 175.987 176.600 -0.031 0.000 0.942 64 K CA -0.574 55.693 56.287 -0.033 0.000 0.816 64 K CB 1.298 33.796 32.500 -0.003 0.000 1.155 64 K HN 0.003 nan 8.250 nan 0.000 0.428 65 D N 2.975 123.342 120.400 -0.056 0.000 2.781 65 D HA 0.179 4.820 4.640 0.002 0.000 0.254 65 D C -0.122 176.103 176.300 -0.125 0.000 1.213 65 D CA -0.337 53.598 54.000 -0.109 0.000 0.994 65 D CB 0.364 41.101 40.800 -0.104 0.000 1.019 65 D HN 0.475 nan 8.370 nan 0.000 0.514 66 R N -0.088 120.342 120.500 -0.117 0.000 2.397 66 R HA 0.232 4.573 4.340 0.002 0.000 0.241 66 R C -0.300 175.919 176.300 -0.134 0.000 0.914 66 R CA -0.497 55.541 56.100 -0.104 0.000 1.071 66 R CB 0.499 30.761 30.300 -0.064 0.000 1.116 66 R HN 0.130 nan 8.270 nan 0.000 0.524 67 L N 0.741 121.843 121.223 -0.202 0.000 2.317 67 L HA 0.413 4.754 4.340 0.002 0.000 0.281 67 L C -0.220 176.478 176.870 -0.287 0.000 1.024 67 L CA -0.046 54.679 54.840 -0.192 0.000 0.810 67 L CB 2.015 44.031 42.059 -0.071 0.000 1.240 67 L HN -0.107 nan 8.230 nan 0.000 0.427 68 T N 4.273 118.774 114.554 -0.089 0.000 3.031 68 T HA 0.553 4.904 4.350 0.002 0.000 0.305 68 T C -0.619 174.146 174.700 0.107 0.000 0.985 68 T CA -0.237 61.862 62.100 -0.003 0.000 1.008 68 T CB 1.244 70.079 68.868 -0.056 0.000 1.005 68 T HN 0.400 nan 8.240 nan 0.000 0.444 69 I N 3.508 124.244 120.570 0.277 0.000 2.474 69 I HA 0.730 4.901 4.170 0.002 0.000 0.294 69 I C -0.326 175.871 176.117 0.133 0.000 1.005 69 I CA -0.213 61.181 61.300 0.156 0.000 1.113 69 I CB 1.239 39.315 38.000 0.127 0.000 1.289 69 I HN 0.809 nan 8.210 nan 0.000 0.436 70 S N 6.463 122.226 115.700 0.106 0.000 2.638 70 S HA 0.688 5.159 4.470 0.002 0.000 0.274 70 S C -1.224 173.450 174.600 0.122 0.000 1.157 70 S CA -0.902 57.358 58.200 0.100 0.000 0.826 70 S CB 2.222 65.463 63.200 0.069 0.000 1.139 70 S HN 0.733 nan 8.310 nan 0.000 0.474 71 K N -0.162 120.306 120.400 0.114 0.000 2.444 71 K HA 0.732 5.053 4.320 0.002 0.000 0.252 71 K C -1.984 174.675 176.600 0.098 0.000 0.993 71 K CA -0.754 55.613 56.287 0.134 0.000 0.847 71 K CB 1.998 34.594 32.500 0.161 0.000 1.340 71 K HN 0.491 nan 8.250 nan 0.000 0.446 72 D N 1.172 121.628 120.400 0.092 0.000 2.381 72 D HA 0.169 4.810 4.640 0.002 0.000 0.245 72 D C -0.107 176.215 176.300 0.036 0.000 1.297 72 D CA -0.342 53.689 54.000 0.052 0.000 0.931 72 D CB 1.501 42.316 40.800 0.025 0.000 1.334 72 D HN 0.617 nan 8.370 nan 0.000 0.535 73 T N 0.130 114.723 114.554 0.064 0.000 2.849 73 T HA -0.113 4.238 4.350 0.002 0.000 0.270 73 T C 1.869 176.566 174.700 -0.005 0.000 1.066 73 T CA 1.214 63.350 62.100 0.059 0.000 1.130 73 T CB 0.203 69.130 68.868 0.099 0.000 0.864 73 T HN 0.246 nan 8.240 nan 0.000 0.481 74 S N 1.567 117.263 115.700 -0.007 0.000 2.359 74 S HA -0.088 4.383 4.470 0.002 0.000 0.224 74 S C 1.768 176.328 174.600 -0.066 0.000 1.035 74 S CA 1.120 59.304 58.200 -0.025 0.000 1.018 74 S CB -0.141 63.051 63.200 -0.013 0.000 0.876 74 S HN 0.595 nan 8.310 nan 0.000 0.448 75 K N 0.781 121.129 120.400 -0.086 0.000 2.372 75 K HA 0.252 4.573 4.320 0.002 0.000 0.200 75 K C -0.226 176.222 176.600 -0.252 0.000 1.022 75 K CA -0.165 56.045 56.287 -0.129 0.000 1.125 75 K CB 0.134 32.581 32.500 -0.089 0.000 0.855 75 K HN 0.036 nan 8.250 nan 0.000 0.524 76 N N 2.984 121.489 118.700 -0.325 0.000 2.725 76 N HA -0.186 4.555 4.740 0.002 0.000 0.251 76 N C -1.234 173.698 175.510 -0.963 0.000 1.031 76 N CA 1.140 53.723 53.050 -0.778 0.000 0.720 76 N CB -0.993 36.921 38.487 -0.956 0.000 0.930 76 N HN 0.629 nan 8.380 nan 0.000 0.543 77 Q N -2.579 117.030 119.800 -0.318 0.000 2.416 77 Q HA 0.763 5.104 4.340 0.002 0.000 0.281 77 Q C -1.213 174.888 176.000 0.169 0.000 1.067 77 Q CA -0.999 54.767 55.803 -0.061 0.000 0.809 77 Q CB 1.994 30.700 28.738 -0.054 0.000 1.418 77 Q HN -0.056 nan 8.270 nan 0.000 0.411 78 V N 1.265 121.351 119.914 0.285 0.000 2.680 78 V HA 0.597 4.719 4.120 0.002 0.000 0.309 78 V C -0.746 175.559 176.094 0.352 0.000 1.052 78 V CA -0.731 61.764 62.300 0.326 0.000 0.908 78 V CB 2.045 34.112 31.823 0.406 0.000 1.001 78 V HN 0.689 nan 8.190 nan 0.000 0.431 79 V N 4.895 124.941 119.914 0.220 0.000 2.540 79 V HA 0.560 4.681 4.120 0.002 0.000 0.302 79 V C -0.759 175.280 176.094 -0.092 0.000 1.035 79 V CA -0.615 61.728 62.300 0.071 0.000 0.873 79 V CB 1.833 33.667 31.823 0.018 0.000 0.992 79 V HN 0.670 nan 8.190 nan 0.000 0.428 80 L N 5.393 126.365 121.223 -0.418 0.000 2.341 80 L HA 0.657 4.998 4.340 0.002 0.000 0.278 80 L C -0.369 176.251 176.870 -0.416 0.000 1.005 80 L CA 0.043 54.553 54.840 -0.549 0.000 0.818 80 L CB 1.457 42.798 42.059 -1.197 0.000 1.259 80 L HN 0.586 nan 8.230 nan 0.000 0.418 81 K N 5.456 125.703 120.400 -0.255 0.000 2.221 81 K HA 0.846 5.167 4.320 0.002 0.000 0.243 81 K C -1.152 175.335 176.600 -0.189 0.000 0.968 81 K CA -0.852 55.311 56.287 -0.207 0.000 0.846 81 K CB 1.860 34.279 32.500 -0.135 0.000 1.141 81 K HN 0.472 nan 8.250 nan 0.000 0.434 82 M N 1.267 120.858 119.600 -0.016 0.000 2.523 82 M HA 0.203 4.685 4.480 0.002 0.000 0.287 82 M C -1.885 174.424 176.300 0.015 0.000 1.160 82 M CA -0.698 54.600 55.300 -0.002 0.000 0.902 82 M CB 2.109 34.703 32.600 -0.010 0.000 1.752 82 M HN 0.701 nan 8.290 nan 0.000 0.504 83 D N 2.155 122.572 120.400 0.029 0.000 2.527 83 D HA 0.505 5.146 4.640 0.002 0.000 0.233 83 D C -2.155 174.175 176.300 0.051 0.000 1.063 83 D CA -1.523 52.498 54.000 0.035 0.000 0.880 83 D CB 3.418 44.237 40.800 0.032 0.000 1.457 83 D HN 0.111 nan 8.370 nan 0.000 0.475 84 P HA -0.122 nan 4.420 nan 0.000 0.217 84 P C 0.821 178.162 177.300 0.068 0.000 1.148 84 P CA 1.365 64.505 63.100 0.068 0.000 0.834 84 P CB 0.153 31.890 31.700 0.063 0.000 0.783 85 A N -0.786 122.069 122.820 0.057 0.000 2.168 85 A HA -0.133 4.188 4.320 0.002 0.000 0.215 85 A C 1.769 179.391 177.584 0.063 0.000 1.152 85 A CA 1.270 53.340 52.037 0.055 0.000 0.716 85 A CB -0.891 18.136 19.000 0.045 0.000 0.794 85 A HN 0.099 nan 8.150 nan 0.000 0.465 86 D N -0.117 120.330 120.400 0.078 0.000 2.355 86 D HA -0.002 4.640 4.640 0.002 0.000 0.218 86 D C 0.071 176.465 176.300 0.158 0.000 1.004 86 D CA 0.479 54.548 54.000 0.117 0.000 0.880 86 D CB -0.150 40.718 40.800 0.113 0.000 0.911 86 D HN 0.194 nan 8.370 nan 0.000 0.528 87 T N 1.563 116.185 114.554 0.114 0.000 2.831 87 T HA 0.345 4.696 4.350 0.002 0.000 0.291 87 T C 0.240 174.989 174.700 0.082 0.000 0.981 87 T CA 0.192 62.361 62.100 0.114 0.000 1.174 87 T CB 0.647 69.568 68.868 0.089 0.000 0.929 87 T HN 0.168 nan 8.240 nan 0.000 0.532 88 A N 3.443 126.323 122.820 0.099 0.000 2.456 88 A HA 0.626 4.947 4.320 0.002 0.000 0.294 88 A C -0.475 177.082 177.584 -0.045 0.000 1.057 88 A CA -0.964 51.044 52.037 -0.048 0.000 0.623 88 A CB 0.844 19.696 19.000 -0.248 0.000 1.338 88 A HN 0.531 nan 8.150 nan 0.000 0.464 89 T N 1.285 115.741 114.554 -0.163 0.000 2.767 89 T HA 0.596 4.947 4.350 0.002 0.000 0.284 89 T C -1.386 173.096 174.700 -0.364 0.000 0.973 89 T CA 0.476 62.463 62.100 -0.189 0.000 0.996 89 T CB -0.054 68.680 68.868 -0.224 0.000 0.927 89 T HN 0.329 nan 8.240 nan 0.000 0.456 90 Y N 2.419 122.592 120.300 -0.213 0.000 2.341 90 Y HA 0.517 5.069 4.550 0.002 0.000 0.337 90 Y C -0.342 175.495 175.900 -0.105 0.000 1.014 90 Y CA -0.961 57.122 58.100 -0.029 0.000 1.111 90 Y CB 0.959 39.498 38.460 0.131 0.000 1.194 90 Y HN 0.582 nan 8.280 nan 0.000 0.462 91 Y N 1.619 122.096 120.300 0.295 0.000 2.468 91 Y HA 0.591 5.142 4.550 0.002 0.000 0.342 91 Y C 0.161 175.903 175.900 -0.263 0.000 1.021 91 Y CA -1.279 56.880 58.100 0.098 0.000 1.079 91 Y CB 1.442 40.032 38.460 0.217 0.000 1.226 91 Y HN 0.726 nan 8.280 nan 0.000 0.460 92 c N 0.565 118.918 118.600 -0.412 0.000 2.470 92 c HA 1.040 5.611 4.570 0.002 0.000 0.341 92 c C -0.280 173.433 174.090 -0.627 0.000 1.190 92 c CA -0.793 54.994 56.329 -0.903 0.000 1.904 92 c CB 0.660 42.416 42.510 -1.257 0.000 2.354 92 c HN 1.087 nan 8.230 nan 0.000 0.509 93 A N 2.053 124.441 122.820 -0.721 0.000 2.577 93 A HA 0.757 5.078 4.320 0.002 0.000 0.297 93 A C -0.725 176.657 177.584 -0.336 0.000 1.060 93 A CA -0.524 51.111 52.037 -0.670 0.000 0.697 93 A CB 1.163 19.290 19.000 -1.455 0.000 1.281 93 A HN 1.056 nan 8.150 nan 0.000 0.402 94 R N 0.898 121.236 120.500 -0.270 0.000 2.615 94 R HA 0.489 4.831 4.340 0.002 0.000 0.270 94 R C -1.475 174.681 176.300 -0.239 0.000 1.081 94 R CA 0.128 56.026 56.100 -0.337 0.000 1.154 94 R CB 1.042 30.973 30.300 -0.615 0.000 1.063 94 R HN 0.854 nan 8.270 nan 0.000 0.519 95 D N 1.674 121.855 120.400 -0.366 0.000 2.661 95 D HA 0.393 5.034 4.640 0.002 0.000 0.228 95 D C -1.083 174.997 176.300 -0.367 0.000 1.210 95 D CA -0.405 53.340 54.000 -0.425 0.000 0.826 95 D CB 1.484 41.917 40.800 -0.611 0.000 1.542 95 D HN 0.430 nan 8.370 nan 0.000 0.447 96 M N 2.286 121.754 119.600 -0.220 0.000 2.572 96 M HA 0.394 4.875 4.480 0.002 0.000 0.299 96 M C 0.961 177.312 176.300 0.084 0.000 1.205 96 M CA -0.894 54.377 55.300 -0.047 0.000 0.876 96 M CB 2.695 35.338 32.600 0.072 0.000 1.728 96 M HN 0.490 nan 8.290 nan 0.000 0.458 97 I N 0.244 120.885 120.570 0.117 0.000 2.928 97 I HA -0.077 4.094 4.170 0.002 0.000 0.266 97 I C 0.877 176.901 176.117 -0.155 0.000 1.234 97 I CA 1.318 62.643 61.300 0.042 0.000 1.483 97 I CB 0.141 38.122 38.000 -0.031 0.000 1.097 97 I HN 0.627 nan 8.210 nan 0.000 0.455 98 F N 2.663 122.627 119.950 0.024 0.000 2.365 98 F HA -0.067 4.461 4.527 0.002 0.000 0.300 98 F C 1.569 177.352 175.800 -0.029 0.000 1.090 98 F CA 0.728 58.718 58.000 -0.017 0.000 1.408 98 F CB -0.549 38.427 39.000 -0.041 0.000 1.060 98 F HN 0.405 nan 8.300 nan 0.000 0.534 99 N N -1.236 117.534 118.700 0.116 0.000 3.533 99 N HA 0.084 4.825 4.740 0.002 0.000 0.283 99 N C -0.968 174.512 175.510 -0.051 0.000 1.320 99 N CA -0.550 52.516 53.050 0.027 0.000 0.767 99 N CB 0.161 38.662 38.487 0.023 0.000 3.539 99 N HN -0.079 nan 8.380 nan 0.000 0.417 100 F N 2.489 122.414 119.950 -0.041 0.000 2.368 100 F HA 0.243 4.771 4.527 0.002 0.000 0.362 100 F C 1.263 177.101 175.800 0.063 0.000 1.137 100 F CA -0.705 57.204 58.000 -0.152 0.000 1.161 100 F CB 0.584 39.294 39.000 -0.484 0.000 1.265 100 F HN 0.384 nan 8.300 nan 0.000 0.530 101 D N 1.038 121.494 120.400 0.093 0.000 2.213 101 D HA -0.037 4.604 4.640 0.002 0.000 0.205 101 D C 0.314 176.721 176.300 0.178 0.000 0.961 101 D CA 0.833 54.900 54.000 0.112 0.000 0.853 101 D CB 0.126 40.924 40.800 -0.004 0.000 0.967 101 D HN 0.183 nan 8.370 nan 0.000 0.496 102 V N 0.367 120.346 119.914 0.109 0.000 2.588 102 V HA 0.390 4.511 4.120 0.002 0.000 0.304 102 V C -1.251 174.914 176.094 0.119 0.000 1.042 102 V CA -0.996 61.394 62.300 0.151 0.000 0.877 102 V CB 1.836 33.674 31.823 0.025 0.000 0.996 102 V HN 0.043 nan 8.190 nan 0.000 0.425 103 W N 1.680 122.961 121.300 -0.031 0.000 2.706 103 W HA 0.772 5.433 4.660 0.002 0.000 0.346 103 W C 0.683 177.203 176.519 0.003 0.000 1.071 103 W CA -0.542 56.774 57.345 -0.047 0.000 1.206 103 W CB 1.584 30.987 29.460 -0.095 0.000 1.413 103 W HN 0.786 nan 8.180 nan 0.000 0.542 104 G N 0.220 109.160 108.800 0.233 0.000 2.621 104 G HA2 0.177 4.139 3.960 0.002 0.000 0.271 104 G HA3 0.177 4.139 3.960 0.002 0.000 0.271 104 G C 0.161 175.242 174.900 0.301 0.000 1.236 104 G CA -0.417 44.802 45.100 0.197 0.000 0.958 104 G HN 0.605 nan 8.290 nan 0.000 0.512 105 Q N -0.575 119.350 119.800 0.209 0.000 2.432 105 Q HA 0.259 4.600 4.340 0.002 0.000 0.205 105 Q C 1.221 177.340 176.000 0.199 0.000 0.945 105 Q CA 0.568 56.493 55.803 0.204 0.000 0.924 105 Q CB 0.204 29.008 28.738 0.111 0.000 1.016 105 Q HN 1.014 nan 8.270 nan 0.000 0.503 106 G N 0.543 109.407 108.800 0.106 0.000 2.705 106 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 106 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 106 G C -0.724 174.110 174.900 -0.110 0.000 1.285 106 G CA -0.254 44.710 45.100 -0.226 0.000 0.800 106 G HN 0.063 nan 8.290 nan 0.000 0.611 107 T N 0.346 114.847 114.554 -0.088 0.000 2.893 107 T HA 0.753 5.104 4.350 0.002 0.000 0.293 107 T C 0.175 174.880 174.700 0.008 0.000 1.027 107 T CA 0.408 62.501 62.100 -0.011 0.000 0.988 107 T CB 1.467 70.363 68.868 0.046 0.000 1.043 107 T HN 1.010 nan 8.240 nan 0.000 0.461 108 T N 3.275 117.827 114.554 -0.004 0.000 2.799 108 T HA 0.616 4.967 4.350 0.002 0.000 0.286 108 T C -0.616 174.106 174.700 0.037 0.000 0.973 108 T CA -0.490 61.617 62.100 0.011 0.000 1.035 108 T CB 1.118 69.960 68.868 -0.043 0.000 0.932 108 T HN 0.438 nan 8.240 nan 0.000 0.469 109 V N 3.577 123.552 119.914 0.103 0.000 2.483 109 V HA 0.474 4.595 4.120 0.002 0.000 0.297 109 V C 0.033 176.172 176.094 0.075 0.000 1.027 109 V CA -0.736 61.608 62.300 0.074 0.000 0.855 109 V CB 2.044 33.904 31.823 0.061 0.000 0.995 109 V HN 0.969 nan 8.190 nan 0.000 0.424 110 T N 4.248 118.818 114.554 0.027 0.000 2.797 110 T HA 0.523 4.874 4.350 0.002 0.000 0.279 110 T C -0.378 174.361 174.700 0.066 0.000 0.991 110 T CA -0.372 61.750 62.100 0.036 0.000 0.979 110 T CB 1.713 70.557 68.868 -0.041 0.000 0.943 110 T HN 0.316 nan 8.240 nan 0.000 0.444 111 V N 3.476 123.445 119.914 0.091 0.000 2.333 111 V HA 0.703 4.825 4.120 0.002 0.000 0.274 111 V C 0.057 176.225 176.094 0.125 0.000 1.028 111 V CA -0.191 62.164 62.300 0.090 0.000 0.851 111 V CB 1.013 32.878 31.823 0.070 0.000 1.000 111 V HN 0.932 nan 8.190 nan 0.000 0.456 112 S N 2.728 118.516 115.700 0.146 0.000 2.547 112 S HA 0.353 4.824 4.470 0.002 0.000 0.270 112 S C 0.812 175.486 174.600 0.124 0.000 1.150 112 S CA 0.135 58.439 58.200 0.172 0.000 0.850 112 S CB 2.156 65.568 63.200 0.353 0.000 1.118 112 S HN 0.866 nan 8.310 nan 0.000 0.461 113 S N 2.282 118.022 115.700 0.067 0.000 2.501 113 S HA 0.380 4.851 4.470 0.002 0.000 0.220 113 S C 0.965 175.572 174.600 0.011 0.000 0.997 113 S CA 0.366 58.586 58.200 0.033 0.000 0.919 113 S CB -0.400 62.804 63.200 0.007 0.000 0.778 113 S HN 1.187 nan 8.310 nan 0.000 0.523 114 A N 2.358 125.164 122.820 -0.024 0.000 2.466 114 A HA 0.546 4.867 4.320 0.002 0.000 0.238 114 A C 0.712 178.309 177.584 0.022 0.000 1.074 114 A CA 0.031 51.986 52.037 -0.137 0.000 0.774 114 A CB 0.036 18.703 19.000 -0.554 0.000 1.015 114 A HN 0.753 nan 8.150 nan 0.000 0.498 115 S N 0.539 116.237 115.700 -0.002 0.000 2.687 115 S HA 0.595 5.067 4.470 0.002 0.000 0.283 115 S C 0.173 174.896 174.600 0.204 0.000 1.170 115 S CA -0.420 57.836 58.200 0.094 0.000 1.008 115 S CB 0.892 64.115 63.200 0.039 0.000 1.026 115 S HN 0.726 nan 8.310 nan 0.000 0.541 116 T N 1.930 116.606 114.554 0.203 0.000 2.926 116 T HA 0.324 4.675 4.350 0.002 0.000 0.307 116 T C -0.078 174.707 174.700 0.142 0.000 1.059 116 T CA -0.092 62.142 62.100 0.223 0.000 1.122 116 T CB 0.140 69.080 68.868 0.121 0.000 0.972 116 T HN 0.699 nan 8.240 nan 0.000 0.545 117 K N 1.196 121.693 120.400 0.161 0.000 2.513 117 K HA 0.553 4.874 4.320 0.002 0.000 0.251 117 K C -0.003 176.607 176.600 0.017 0.000 0.939 117 K CA -0.777 55.561 56.287 0.084 0.000 0.793 117 K CB 1.548 34.117 32.500 0.115 0.000 1.241 117 K HN 0.740 nan 8.250 nan 0.000 0.431 118 G N 3.523 112.281 108.800 -0.070 0.000 2.527 118 G HA2 0.352 4.313 3.960 0.002 0.000 0.248 118 G HA3 0.352 4.313 3.960 0.002 0.000 0.248 118 G C -2.535 172.387 174.900 0.037 0.000 1.231 118 G CA -1.040 43.979 45.100 -0.135 0.000 0.838 118 G HN 0.396 nan 8.290 nan 0.000 0.570 119 P HA 0.309 nan 4.420 nan 0.000 0.276 119 P C -0.476 176.810 177.300 -0.023 0.000 1.252 119 P CA -0.467 62.713 63.100 0.134 0.000 0.802 119 P CB 1.282 33.035 31.700 0.090 0.000 1.035 120 S N 0.093 115.738 115.700 -0.092 0.000 2.451 120 S HA 0.432 4.903 4.470 0.002 0.000 0.301 120 S C -0.408 173.857 174.600 -0.559 0.000 1.116 120 S CA -0.607 57.377 58.200 -0.360 0.000 1.093 120 S CB 0.738 63.680 63.200 -0.429 0.000 1.017 120 S HN 0.119 nan 8.310 nan 0.000 0.482 121 V N 4.710 124.277 119.914 -0.578 0.000 2.334 121 V HA 0.476 4.597 4.120 0.002 0.000 0.281 121 V C -1.067 174.767 176.094 -0.433 0.000 1.016 121 V CA -0.493 61.562 62.300 -0.409 0.000 0.832 121 V CB -0.070 31.628 31.823 -0.208 0.000 0.999 121 V HN 0.703 nan 8.190 nan 0.000 0.439 122 F N 5.790 125.767 119.950 0.046 0.000 2.470 122 F HA 0.686 5.214 4.527 0.002 0.000 0.329 122 F C -2.267 173.569 175.800 0.061 0.000 1.072 122 F CA -3.167 54.863 58.000 0.049 0.000 0.989 122 F CB 1.320 40.351 39.000 0.052 0.000 1.193 122 F HN 0.268 nan 8.300 nan 0.000 0.481 123 P HA 0.326 nan 4.420 nan 0.000 0.285 123 P C -0.917 176.489 177.300 0.176 0.000 1.259 123 P CA -0.277 62.938 63.100 0.192 0.000 0.794 123 P CB 0.803 32.596 31.700 0.156 0.000 0.940 124 L N 2.286 123.613 121.223 0.174 0.000 2.287 124 L HA 0.527 4.869 4.340 0.002 0.000 0.280 124 L C 0.614 177.548 176.870 0.106 0.000 1.055 124 L CA -0.772 54.148 54.840 0.133 0.000 0.863 124 L CB 0.606 42.751 42.059 0.143 0.000 1.245 124 L HN 0.365 nan 8.230 nan 0.000 0.432 125 A N 5.096 127.964 122.820 0.080 0.000 2.354 125 A HA 0.695 5.017 4.320 0.002 0.000 0.269 125 A C -2.068 175.536 177.584 0.033 0.000 1.109 125 A CA -0.969 51.105 52.037 0.061 0.000 0.800 125 A CB -0.075 18.959 19.000 0.057 0.000 1.045 125 A HN 0.442 nan 8.150 nan 0.000 0.489 136 A N 1.923 124.713 122.820 -0.050 0.000 2.365 136 A HA 0.987 5.308 4.320 0.002 0.000 0.318 136 A C -0.257 177.270 177.584 -0.096 0.000 1.091 136 A CA -0.561 51.440 52.037 -0.060 0.000 0.763 136 A CB 1.343 20.307 19.000 -0.059 0.000 1.248 136 A HN 1.223 nan 8.150 nan 0.000 0.442 137 A N 1.206 123.981 122.820 -0.076 0.000 2.325 137 A HA 0.885 5.206 4.320 0.002 0.000 0.333 137 A C -0.582 176.945 177.584 -0.095 0.000 1.155 137 A CA -0.373 51.611 52.037 -0.089 0.000 0.814 137 A CB 0.566 19.549 19.000 -0.029 0.000 1.206 137 A HN 2.099 nan 8.150 nan 0.000 0.482 138 L N -1.402 119.740 121.223 -0.134 0.000 2.720 138 L HA 1.043 5.384 4.340 0.002 0.000 0.261 138 L C -0.141 176.703 176.870 -0.043 0.000 1.046 138 L CA 0.155 54.946 54.840 -0.082 0.000 0.886 138 L CB 1.315 43.292 42.059 -0.137 0.000 1.493 138 L HN 1.569 nan 8.230 nan 0.000 0.407 139 G N -1.198 107.700 108.800 0.163 0.000 2.341 139 G HA2 0.545 4.506 3.960 0.002 0.000 0.299 139 G HA3 0.545 4.506 3.960 0.002 0.000 0.299 139 G C -1.975 173.197 174.900 0.454 0.000 1.274 139 G CA -0.173 45.192 45.100 0.442 0.000 0.853 139 G HN 0.854 nan 8.290 nan 0.000 0.493 140 c N -0.471 118.377 118.600 0.414 0.000 2.563 140 c HA 0.721 5.292 4.570 0.002 0.000 0.314 140 c C -0.381 173.823 174.090 0.190 0.000 1.199 140 c CA -0.559 55.897 56.329 0.212 0.000 1.564 140 c CB 0.852 43.378 42.510 0.027 0.000 2.173 140 c HN 0.763 nan 8.230 nan 0.000 0.485 141 L N 4.151 125.485 121.223 0.185 0.000 2.264 141 L HA 0.568 4.909 4.340 0.002 0.000 0.287 141 L C -0.464 176.485 176.870 0.132 0.000 1.039 141 L CA 0.231 55.189 54.840 0.197 0.000 0.829 141 L CB 0.796 43.017 42.059 0.269 0.000 1.211 141 L HN 0.540 nan 8.230 nan 0.000 0.427 142 V N 6.030 126.017 119.914 0.122 0.000 2.320 142 V HA 0.365 4.486 4.120 0.002 0.000 0.265 142 V C 0.245 176.472 176.094 0.222 0.000 1.048 142 V CA -0.507 61.845 62.300 0.087 0.000 0.865 142 V CB 0.480 32.325 31.823 0.036 0.000 1.043 142 V HN 0.732 nan 8.190 nan 0.000 0.474 143 K N 3.230 123.735 120.400 0.174 0.000 2.259 143 K HA 0.429 4.750 4.320 0.002 0.000 0.249 143 K C -0.773 175.972 176.600 0.242 0.000 0.942 143 K CA -0.565 55.863 56.287 0.235 0.000 0.816 143 K CB 1.099 33.757 32.500 0.262 0.000 1.155 143 K HN 0.607 nan 8.250 nan 0.000 0.428 144 D N 2.338 122.859 120.400 0.201 0.000 2.990 144 D HA -0.212 4.429 4.640 0.002 0.000 0.245 144 D C -1.369 175.073 176.300 0.237 0.000 1.120 144 D CA 1.268 55.353 54.000 0.141 0.000 0.838 144 D CB -1.238 39.635 40.800 0.121 0.000 1.000 144 D HN 0.523 nan 8.370 nan 0.000 0.420 145 Y N -1.315 119.114 120.300 0.215 0.000 2.609 145 Y HA 0.816 5.367 4.550 0.002 0.000 0.342 145 Y C -1.347 174.827 175.900 0.458 0.000 1.058 145 Y CA -1.716 56.568 58.100 0.307 0.000 1.055 145 Y CB 1.661 40.349 38.460 0.379 0.000 1.292 145 Y HN -0.004 nan 8.280 nan 0.000 0.476 146 F N 2.894 123.123 119.950 0.464 0.000 2.635 146 F HA 0.714 5.242 4.527 0.002 0.000 0.314 146 F C -3.027 173.033 175.800 0.433 0.000 1.119 146 F CA -1.949 56.267 58.000 0.361 0.000 1.000 146 F CB 2.441 41.509 39.000 0.114 0.000 1.278 146 F HN 0.417 nan 8.300 nan 0.000 0.446 147 P HA 0.305 nan 4.420 nan 0.000 0.344 147 P C -1.008 176.260 177.300 -0.053 0.000 1.282 147 P CA -0.316 62.397 63.100 -0.645 0.000 0.769 147 P CB 0.818 31.962 31.700 -0.927 0.000 1.561 148 E N 0.243 120.324 120.200 -0.197 0.000 2.392 148 E HA 0.241 4.592 4.350 0.002 0.000 0.259 148 E C -1.907 174.581 176.600 -0.187 0.000 1.108 148 E CA -0.872 55.409 56.400 -0.199 0.000 0.916 148 E CB -0.356 29.142 29.700 -0.335 0.000 0.989 148 E HN 0.388 nan 8.360 nan 0.000 0.432 149 P HA 0.385 nan 4.420 nan 0.000 0.295 149 P C -1.248 175.827 177.300 -0.374 0.000 1.303 149 P CA -0.687 62.280 63.100 -0.221 0.000 0.907 149 P CB 1.729 33.336 31.700 -0.155 0.000 1.322 150 V N -0.672 119.026 119.914 -0.359 0.000 2.709 150 V HA 0.658 4.780 4.120 0.002 0.000 0.308 150 V C -0.723 175.238 176.094 -0.222 0.000 1.062 150 V CA -0.402 61.656 62.300 -0.403 0.000 0.901 150 V CB 1.652 33.081 31.823 -0.656 0.000 1.003 150 V HN 0.851 nan 8.190 nan 0.000 0.425 151 T N 3.652 118.105 114.554 -0.169 0.000 2.867 151 T HA 0.809 5.160 4.350 0.002 0.000 0.282 151 T C -0.565 174.064 174.700 -0.119 0.000 1.000 151 T CA -0.619 61.415 62.100 -0.110 0.000 1.042 151 T CB 1.487 70.307 68.868 -0.080 0.000 0.973 151 T HN 0.855 nan 8.240 nan 0.000 0.465 152 V N 2.868 122.727 119.914 -0.093 0.000 2.680 152 V HA 0.821 4.942 4.120 0.002 0.000 0.309 152 V C 0.116 176.141 176.094 -0.115 0.000 1.052 152 V CA -0.761 61.455 62.300 -0.139 0.000 0.908 152 V CB 1.713 33.468 31.823 -0.113 0.000 1.001 152 V HN 1.315 nan 8.190 nan 0.000 0.431 153 S N 2.003 117.570 115.700 -0.222 0.000 2.651 153 S HA 0.838 5.309 4.470 0.002 0.000 0.279 153 S C -1.952 172.468 174.600 -0.300 0.000 1.148 153 S CA -0.848 57.286 58.200 -0.110 0.000 0.837 153 S CB 1.907 65.084 63.200 -0.039 0.000 1.138 153 S HN 0.541 nan 8.310 nan 0.000 0.478 154 W N 0.588 121.898 121.300 0.016 0.000 2.883 154 W HA 0.541 5.202 4.660 0.002 0.000 0.335 154 W C -0.288 176.249 176.519 0.031 0.000 1.083 154 W CA -0.345 57.024 57.345 0.040 0.000 1.233 154 W CB 0.985 30.484 29.460 0.065 0.000 1.412 154 W HN 0.835 nan 8.180 nan 0.000 0.490 155 N N 1.522 120.361 118.700 0.232 0.000 2.710 155 N HA -0.263 4.478 4.740 0.002 0.000 0.249 155 N C 0.303 175.854 175.510 0.068 0.000 1.059 155 N CA 1.789 54.911 53.050 0.119 0.000 0.720 155 N CB -1.673 36.877 38.487 0.105 0.000 0.983 155 N HN 0.544 nan 8.380 nan 0.000 0.544 156 S N -3.922 111.803 115.700 0.043 0.000 3.361 156 S HA -0.123 4.348 4.470 0.002 0.000 0.288 156 S C 1.235 175.853 174.600 0.031 0.000 1.269 156 S CA 1.605 59.815 58.200 0.017 0.000 0.976 156 S CB -1.578 61.627 63.200 0.009 0.000 1.162 156 S HN 1.775 nan 8.310 nan 0.000 0.643 157 G N -0.468 108.371 108.800 0.065 0.000 2.179 157 G HA2 0.020 3.981 3.960 0.002 0.000 0.220 157 G HA3 0.020 3.981 3.960 0.002 0.000 0.220 157 G C 0.779 175.717 174.900 0.064 0.000 0.990 157 G CA 0.899 46.039 45.100 0.067 0.000 0.646 157 G HN 1.607 nan 8.290 nan 0.000 0.517 158 A N -0.719 122.140 122.820 0.066 0.000 1.929 158 A HA 0.537 4.858 4.320 0.002 0.000 0.216 158 A C 1.297 178.916 177.584 0.058 0.000 1.176 158 A CA 1.679 53.745 52.037 0.049 0.000 0.628 158 A CB 0.001 19.022 19.000 0.034 0.000 0.816 158 A HN 1.344 nan 8.150 nan 0.000 0.444 159 L N 1.279 122.564 121.223 0.103 0.000 2.255 159 L HA 0.444 4.785 4.340 0.002 0.000 0.289 159 L C 0.883 177.803 176.870 0.082 0.000 1.046 159 L CA 1.009 55.905 54.840 0.095 0.000 0.816 159 L CB 1.068 43.217 42.059 0.149 0.000 1.197 159 L HN 0.302 nan 8.230 nan 0.000 0.427 160 T N -1.175 113.392 114.554 0.021 0.000 2.980 160 T HA 0.188 4.539 4.350 0.002 0.000 0.252 160 T C 0.658 175.319 174.700 -0.065 0.000 0.962 160 T CA 0.430 62.531 62.100 0.001 0.000 0.932 160 T CB -0.186 68.687 68.868 0.009 0.000 1.188 160 T HN 0.588 nan 8.240 nan 0.000 0.500 161 S N 0.562 116.218 115.700 -0.074 0.000 2.584 161 S HA 0.557 5.028 4.470 0.002 0.000 0.273 161 S C 1.548 176.047 174.600 -0.168 0.000 1.311 161 S CA 0.210 58.345 58.200 -0.108 0.000 1.034 161 S CB 0.623 63.782 63.200 -0.069 0.000 0.939 161 S HN 1.462 nan 8.310 nan 0.000 0.513 162 G N 0.843 109.507 108.800 -0.228 0.000 2.212 162 G HA2 -0.253 3.708 3.960 0.002 0.000 0.266 162 G HA3 -0.253 3.708 3.960 0.002 0.000 0.266 162 G C 0.079 174.697 174.900 -0.469 0.000 0.978 162 G CA 0.105 45.032 45.100 -0.288 0.000 0.632 162 G HN 1.224 nan 8.290 nan 0.000 0.537 163 V N 3.157 122.809 119.914 -0.438 0.000 2.455 163 V HA 0.415 4.537 4.120 0.002 0.000 0.273 163 V C 0.216 176.022 176.094 -0.480 0.000 1.045 163 V CA -0.415 61.649 62.300 -0.393 0.000 0.976 163 V CB 0.998 32.698 31.823 -0.206 0.000 0.993 163 V HN 0.350 nan 8.190 nan 0.000 0.475 164 H N 2.686 121.672 119.070 -0.140 0.000 2.539 164 H HA 0.406 4.963 4.556 0.002 0.000 0.332 164 H C -0.292 174.884 175.328 -0.253 0.000 1.031 164 H CA -0.419 55.474 56.048 -0.258 0.000 1.206 164 H CB 1.893 31.415 29.762 -0.401 0.000 1.446 164 H HN 0.511 nan 8.280 nan 0.000 0.496 165 T N 5.085 119.573 114.554 -0.110 0.000 2.772 165 T HA 0.275 4.626 4.350 0.002 0.000 0.288 165 T C 0.218 174.860 174.700 -0.098 0.000 0.994 165 T CA -0.531 61.556 62.100 -0.021 0.000 0.951 165 T CB 0.054 68.959 68.868 0.061 0.000 0.933 165 T HN 0.204 nan 8.240 nan 0.000 0.447 166 F N 3.956 123.974 119.950 0.114 0.000 2.399 166 F HA 0.342 4.870 4.527 0.002 0.000 0.342 166 F C -1.603 174.240 175.800 0.072 0.000 1.106 166 F CA -2.334 55.718 58.000 0.086 0.000 1.196 166 F CB 0.155 39.205 39.000 0.082 0.000 1.163 166 F HN 0.330 nan 8.300 nan 0.000 0.547 167 P HA 0.009 nan 4.420 nan 0.000 0.261 167 P C -0.691 176.704 177.300 0.158 0.000 1.173 167 P CA -0.042 63.144 63.100 0.144 0.000 0.760 167 P CB 0.259 32.031 31.700 0.120 0.000 0.783 168 A N 3.528 126.418 122.820 0.116 0.000 2.483 168 A HA 0.247 4.568 4.320 0.002 0.000 0.238 168 A C 0.107 177.771 177.584 0.134 0.000 1.070 168 A CA -0.006 52.116 52.037 0.140 0.000 0.770 168 A CB 0.140 19.205 19.000 0.109 0.000 1.008 168 A HN 0.443 nan 8.150 nan 0.000 0.497 169 V N 2.913 122.926 119.914 0.166 0.000 2.667 169 V HA 0.487 4.608 4.120 0.002 0.000 0.308 169 V C -0.568 175.651 176.094 0.208 0.000 1.048 169 V CA -0.771 61.623 62.300 0.157 0.000 0.928 169 V CB 1.684 33.564 31.823 0.095 0.000 1.004 169 V HN 0.865 nan 8.190 nan 0.000 0.444 170 L N 6.002 127.336 121.223 0.185 0.000 2.261 170 L HA 0.443 4.785 4.340 0.002 0.000 0.289 170 L C 0.312 177.176 176.870 -0.010 0.000 1.059 170 L CA 0.530 55.411 54.840 0.068 0.000 0.816 170 L CB 0.933 43.027 42.059 0.058 0.000 1.191 170 L HN 0.738 nan 8.230 nan 0.000 0.431 171 Q N 1.751 121.522 119.800 -0.049 0.000 2.471 171 Q HA 0.148 4.489 4.340 0.002 0.000 0.223 171 Q C 1.297 177.260 176.000 -0.062 0.000 1.045 171 Q CA 0.423 56.203 55.803 -0.039 0.000 0.956 171 Q CB 0.662 29.381 28.738 -0.030 0.000 1.249 171 Q HN 0.807 nan 8.270 nan 0.000 0.549 172 S N -0.811 114.863 115.700 -0.043 0.000 2.507 172 S HA -0.146 4.325 4.470 0.002 0.000 0.235 172 S C 1.680 176.241 174.600 -0.065 0.000 0.988 172 S CA 1.058 59.230 58.200 -0.047 0.000 0.944 172 S CB -0.296 62.886 63.200 -0.031 0.000 0.762 172 S HN 0.641 nan 8.310 nan 0.000 0.526 173 S N 0.525 116.181 115.700 -0.074 0.000 2.489 173 S HA 0.364 4.835 4.470 0.002 0.000 0.228 173 S C 1.758 176.275 174.600 -0.140 0.000 0.995 173 S CA 0.659 58.806 58.200 -0.088 0.000 0.934 173 S CB -0.771 62.388 63.200 -0.070 0.000 0.771 173 S HN 1.478 nan 8.310 nan 0.000 0.522 174 G N 0.424 109.119 108.800 -0.174 0.000 2.176 174 G HA2 -0.186 3.775 3.960 0.002 0.000 0.232 174 G HA3 -0.186 3.775 3.960 0.002 0.000 0.232 174 G C -0.119 174.563 174.900 -0.363 0.000 0.986 174 G CA 0.104 45.048 45.100 -0.261 0.000 0.643 174 G HN 0.520 nan 8.290 nan 0.000 0.522 175 L N 0.323 121.380 121.223 -0.277 0.000 2.343 175 L HA 0.691 5.032 4.340 0.002 0.000 0.275 175 L C 0.576 177.241 176.870 -0.340 0.000 1.056 175 L CA -1.520 53.165 54.840 -0.259 0.000 0.804 175 L CB 0.757 42.751 42.059 -0.108 0.000 1.203 175 L HN 0.057 nan 8.230 nan 0.000 0.440 176 Y N 0.500 120.632 120.300 -0.279 0.000 2.316 176 Y HA 0.480 5.031 4.550 0.002 0.000 0.324 176 Y C 0.586 176.201 175.900 -0.475 0.000 1.267 176 Y CA -0.225 57.591 58.100 -0.474 0.000 1.311 176 Y CB 1.602 39.579 38.460 -0.805 0.000 1.267 176 Y HN 0.507 nan 8.280 nan 0.000 0.516 177 S N 2.090 117.810 115.700 0.033 0.000 2.537 177 S HA 0.818 5.289 4.470 0.002 0.000 0.270 177 S C -1.879 172.876 174.600 0.258 0.000 1.142 177 S CA -0.641 57.676 58.200 0.195 0.000 0.870 177 S CB 0.632 63.914 63.200 0.138 0.000 1.112 177 S HN 0.683 nan 8.310 nan 0.000 0.466 178 L N 0.735 122.140 121.223 0.305 0.000 2.671 178 L HA 0.953 5.294 4.340 0.002 0.000 0.259 178 L C -1.053 175.954 176.870 0.230 0.000 1.021 178 L CA -0.500 54.492 54.840 0.254 0.000 0.871 178 L CB 1.479 43.702 42.059 0.273 0.000 1.472 178 L HN 0.467 nan 8.230 nan 0.000 0.410 179 S N 0.066 115.926 115.700 0.266 0.000 2.542 179 S HA 0.841 5.312 4.470 0.002 0.000 0.293 179 S C -0.892 173.957 174.600 0.415 0.000 1.089 179 S CA -0.646 57.732 58.200 0.297 0.000 0.961 179 S CB 1.644 64.983 63.200 0.233 0.000 1.062 179 S HN 0.882 nan 8.310 nan 0.000 0.483 180 S N 1.571 117.497 115.700 0.377 0.000 2.561 180 S HA 0.737 5.208 4.470 0.002 0.000 0.303 180 S C -0.611 174.300 174.600 0.517 0.000 1.110 180 S CA -0.612 57.846 58.200 0.430 0.000 1.034 180 S CB 0.519 63.958 63.200 0.399 0.000 1.010 180 S HN 0.904 nan 8.310 nan 0.000 0.482 181 V N 2.498 122.626 119.914 0.355 0.000 3.046 181 V HA 1.014 5.135 4.120 0.002 0.000 0.316 181 V C -0.781 175.225 176.094 -0.147 0.000 1.104 181 V CA -0.673 61.722 62.300 0.159 0.000 1.006 181 V CB 1.583 33.533 31.823 0.211 0.000 1.058 181 V HN 0.831 nan 8.190 nan 0.000 0.440 182 V N 2.111 121.802 119.914 -0.372 0.000 2.851 182 V HA 0.741 4.862 4.120 0.002 0.000 0.307 182 V C -0.165 175.723 176.094 -0.342 0.000 1.129 182 V CA 0.486 62.493 62.300 -0.488 0.000 0.932 182 V CB 2.554 33.827 31.823 -0.918 0.000 1.024 182 V HN 1.442 nan 8.190 nan 0.000 0.426 183 T N 4.134 118.551 114.554 -0.228 0.000 2.799 183 T HA 0.786 5.137 4.350 0.002 0.000 0.286 183 T C -0.326 174.267 174.700 -0.178 0.000 0.973 183 T CA -0.257 61.745 62.100 -0.163 0.000 1.035 183 T CB 1.229 70.055 68.868 -0.071 0.000 0.932 183 T HN 1.520 nan 8.240 nan 0.000 0.469 184 V N -0.693 119.113 119.914 -0.179 0.000 3.078 184 V HA 0.763 4.884 4.120 0.002 0.000 0.311 184 V C -3.179 172.876 176.094 -0.065 0.000 1.138 184 V CA -3.411 58.813 62.300 -0.126 0.000 1.007 184 V CB 1.466 33.160 31.823 -0.215 0.000 1.045 184 V HN 0.582 nan 8.190 nan 0.000 0.432 185 P HA 0.175 nan 4.420 nan 0.000 0.261 185 P C 0.894 178.197 177.300 0.005 0.000 1.183 185 P CA 0.482 63.585 63.100 0.005 0.000 0.761 185 P CB 0.723 32.439 31.700 0.028 0.000 0.785 186 S N 1.592 117.290 115.700 -0.004 0.000 2.440 186 S HA -0.162 4.309 4.470 0.002 0.000 0.238 186 S C 1.706 176.316 174.600 0.017 0.000 1.010 186 S CA 1.806 60.005 58.200 -0.002 0.000 0.972 186 S CB -0.596 62.602 63.200 -0.003 0.000 0.774 186 S HN 0.653 nan 8.310 nan 0.000 0.501 187 S N 1.626 117.341 115.700 0.024 0.000 2.446 187 S HA -0.006 4.466 4.470 0.002 0.000 0.225 187 S C 1.767 176.396 174.600 0.049 0.000 1.016 187 S CA 0.647 58.865 58.200 0.031 0.000 0.943 187 S CB -0.448 62.766 63.200 0.023 0.000 0.786 187 S HN 0.581 nan 8.310 nan 0.000 0.508 188 S N 1.065 116.808 115.700 0.072 0.000 2.607 188 S HA 0.228 4.699 4.470 0.002 0.000 0.224 188 S C 0.437 175.136 174.600 0.166 0.000 0.969 188 S CA -0.370 57.895 58.200 0.108 0.000 0.927 188 S CB -0.709 62.576 63.200 0.142 0.000 0.772 188 S HN 0.234 nan 8.310 nan 0.000 0.533 189 L N 2.014 123.318 121.223 0.135 0.000 2.467 189 L HA 0.481 4.822 4.340 0.002 0.000 0.270 189 L C 1.791 178.726 176.870 0.107 0.000 1.205 189 L CA 1.554 56.478 54.840 0.141 0.000 0.828 189 L CB -0.553 41.549 42.059 0.071 0.000 1.101 189 L HN 0.433 nan 8.230 nan 0.000 0.479 190 G N 0.809 109.677 108.800 0.113 0.000 2.412 190 G HA2 -0.421 3.540 3.960 0.002 0.000 0.252 190 G HA3 -0.421 3.540 3.960 0.002 0.000 0.252 190 G C 0.981 175.916 174.900 0.057 0.000 1.038 190 G CA 1.473 46.618 45.100 0.076 0.000 0.628 190 G HN 0.812 nan 8.290 nan 0.000 0.531 191 T N -2.872 111.715 114.554 0.055 0.000 3.045 191 T HA 0.414 4.765 4.350 0.002 0.000 0.239 191 T C 1.047 175.747 174.700 -0.001 0.000 1.008 191 T CA 1.312 63.428 62.100 0.026 0.000 1.143 191 T CB 0.141 69.022 68.868 0.022 0.000 0.894 191 T HN 0.560 nan 8.240 nan 0.000 0.451 192 Q N 2.347 122.143 119.800 -0.006 0.000 2.286 192 Q HA 0.425 4.766 4.340 0.002 0.000 0.257 192 Q C -0.990 174.884 176.000 -0.211 0.000 0.941 192 Q CA 0.151 55.869 55.803 -0.142 0.000 0.912 192 Q CB 0.906 29.522 28.738 -0.204 0.000 1.192 192 Q HN 0.302 nan 8.270 nan 0.000 0.410 193 T N 4.945 119.341 114.554 -0.263 0.000 2.845 193 T HA 0.406 4.757 4.350 0.002 0.000 0.288 193 T C -1.111 173.403 174.700 -0.310 0.000 0.980 193 T CA -0.026 61.981 62.100 -0.155 0.000 1.071 193 T CB 0.174 69.009 68.868 -0.055 0.000 0.941 193 T HN 0.413 nan 8.240 nan 0.000 0.487 194 Y N 2.595 122.963 120.300 0.113 0.000 2.331 194 Y HA 0.582 5.133 4.550 0.002 0.000 0.334 194 Y C 0.101 176.146 175.900 0.242 0.000 0.960 194 Y CA -0.996 57.222 58.100 0.197 0.000 1.130 194 Y CB 1.022 39.600 38.460 0.196 0.000 1.164 194 Y HN 0.445 nan 8.280 nan 0.000 0.458 195 I N 4.074 124.856 120.570 0.354 0.000 2.447 195 I HA 0.315 4.486 4.170 0.002 0.000 0.287 195 I C -0.490 175.624 176.117 -0.004 0.000 1.023 195 I CA -0.920 60.477 61.300 0.163 0.000 1.083 195 I CB 1.183 39.221 38.000 0.064 0.000 1.245 195 I HN 0.676 nan 8.210 nan 0.000 0.434 196 c N 3.401 121.800 118.600 -0.334 0.000 2.435 196 c HA 0.490 5.061 4.570 0.002 0.000 0.375 196 c C 0.061 173.856 174.090 -0.492 0.000 1.281 196 c CA -0.667 55.102 56.329 -0.933 0.000 1.963 196 c CB -0.777 40.924 42.510 -1.348 0.000 2.490 196 c HN 0.809 nan 8.230 nan 0.000 0.557 197 N N 2.746 121.168 118.700 -0.463 0.000 2.609 197 N HA 0.478 5.219 4.740 0.002 0.000 0.234 197 N C -0.745 174.621 175.510 -0.241 0.000 1.001 197 N CA -0.416 52.478 53.050 -0.259 0.000 0.926 197 N CB 1.456 39.841 38.487 -0.170 0.000 1.130 197 N HN 0.656 nan 8.380 nan 0.000 0.510 198 V N 1.936 121.726 119.914 -0.207 0.000 2.509 198 V HA 0.349 4.470 4.120 0.002 0.000 0.284 198 V C 0.044 176.062 176.094 -0.126 0.000 1.047 198 V CA -0.552 61.642 62.300 -0.176 0.000 0.952 198 V CB 1.188 32.910 31.823 -0.169 0.000 0.988 198 V HN 0.634 nan 8.190 nan 0.000 0.469 199 N N 2.093 120.720 118.700 -0.121 0.000 2.430 199 N HA 0.321 5.062 4.740 0.002 0.000 0.290 199 N C -1.085 174.383 175.510 -0.070 0.000 1.063 199 N CA -0.539 52.464 53.050 -0.078 0.000 0.883 199 N CB 1.288 39.732 38.487 -0.072 0.000 1.465 199 N HN 0.830 nan 8.380 nan 0.000 0.493 200 H N 2.801 121.792 119.070 -0.132 0.000 2.423 200 H HA 0.309 4.866 4.556 0.002 0.000 0.237 200 H C 0.547 175.829 175.328 -0.076 0.000 1.391 200 H CA -0.406 55.562 56.048 -0.133 0.000 1.453 200 H CB 0.604 30.273 29.762 -0.154 0.000 1.484 200 H HN 0.501 nan 8.280 nan 0.000 0.505 201 K N 2.164 122.633 120.400 0.115 0.000 2.074 201 K HA -0.124 4.197 4.320 0.002 0.000 0.209 201 K C -0.954 175.728 176.600 0.137 0.000 1.048 201 K CA 1.604 57.942 56.287 0.085 0.000 0.926 201 K CB -0.705 31.810 32.500 0.026 0.000 0.713 201 K HN 0.479 nan 8.250 nan 0.000 0.444 202 P HA -0.178 nan 4.420 nan 0.000 0.218 202 P C 0.790 178.153 177.300 0.104 0.000 1.146 202 P CA 1.611 64.835 63.100 0.207 0.000 0.820 202 P CB 0.055 31.954 31.700 0.331 0.000 0.778 203 S N -3.787 111.914 115.700 0.001 0.000 2.650 203 S HA 0.199 4.670 4.470 0.002 0.000 0.240 203 S C 0.656 175.207 174.600 -0.082 0.000 1.007 203 S CA -0.361 57.752 58.200 -0.144 0.000 0.984 203 S CB -0.918 62.044 63.200 -0.398 0.000 0.910 203 S HN -0.054 nan 8.310 nan 0.000 0.509 204 N N 1.630 120.321 118.700 -0.016 0.000 2.716 204 N HA -0.140 4.601 4.740 0.002 0.000 0.250 204 N C -1.175 174.317 175.510 -0.030 0.000 1.033 204 N CA 1.099 54.142 53.050 -0.012 0.000 0.727 204 N CB -1.670 36.809 38.487 -0.014 0.000 0.950 204 N HN 0.599 nan 8.380 nan 0.000 0.541 205 T N 1.452 115.986 114.554 -0.035 0.000 2.771 205 T HA 0.433 4.784 4.350 0.002 0.000 0.281 205 T C 0.088 174.771 174.700 -0.028 0.000 0.982 205 T CA -0.491 61.581 62.100 -0.047 0.000 0.978 205 T CB 1.332 70.147 68.868 -0.089 0.000 0.930 205 T HN 0.072 nan 8.240 nan 0.000 0.447 206 K N 2.492 122.869 120.400 -0.039 0.000 2.463 206 K HA 0.689 5.010 4.320 0.002 0.000 0.255 206 K C -1.349 175.217 176.600 -0.057 0.000 0.942 206 K CA -0.778 55.481 56.287 -0.047 0.000 0.814 206 K CB 2.357 34.833 32.500 -0.040 0.000 1.122 206 K HN 0.276 nan 8.250 nan 0.000 0.425 207 V N 2.349 122.218 119.914 -0.075 0.000 2.656 207 V HA 0.305 4.426 4.120 0.002 0.000 0.307 207 V C -1.207 174.829 176.094 -0.097 0.000 1.051 207 V CA -0.919 61.332 62.300 -0.081 0.000 0.893 207 V CB 2.129 33.896 31.823 -0.094 0.000 0.999 207 V HN 0.694 nan 8.190 nan 0.000 0.426 208 D N 3.350 123.703 120.400 -0.078 0.000 2.462 208 D HA 0.447 5.088 4.640 0.002 0.000 0.245 208 D C -0.449 175.814 176.300 -0.062 0.000 1.122 208 D CA -0.514 53.436 54.000 -0.083 0.000 0.864 208 D CB 1.921 42.685 40.800 -0.059 0.000 1.098 208 D HN 0.353 nan 8.370 nan 0.000 0.541 209 K N 1.363 121.716 120.400 -0.078 0.000 2.206 209 K HA 0.291 4.612 4.320 0.002 0.000 0.264 209 K C -0.466 176.141 176.600 0.012 0.000 0.967 209 K CA -0.745 55.524 56.287 -0.031 0.000 0.844 209 K CB 1.197 33.676 32.500 -0.034 0.000 1.099 209 K HN 0.058 nan 8.250 nan 0.000 0.441 210 K N 4.027 124.457 120.400 0.050 0.000 2.285 210 K HA 0.242 4.563 4.320 0.002 0.000 0.286 210 K C -1.030 175.650 176.600 0.133 0.000 1.072 210 K CA -0.612 55.734 56.287 0.097 0.000 0.913 210 K CB 0.695 33.242 32.500 0.078 0.000 1.067 210 K HN 0.395 nan 8.250 nan 0.000 0.479 211 V N 4.737 124.774 119.914 0.206 0.000 2.465 211 V HA 0.312 4.433 4.120 0.002 0.000 0.279 211 V C -0.182 176.027 176.094 0.191 0.000 1.045 211 V CA -0.302 62.125 62.300 0.211 0.000 0.938 211 V CB 1.181 33.180 31.823 0.293 0.000 0.986 211 V HN 0.858 nan 8.190 nan 0.000 0.467 212 E N 3.896 124.178 120.200 0.137 0.000 2.372 212 E HA 0.435 4.786 4.350 0.002 0.000 0.279 212 E C -2.578 174.071 176.600 0.081 0.000 0.946 212 E CA -1.613 54.856 56.400 0.116 0.000 0.769 212 E CB 2.502 32.265 29.700 0.105 0.000 1.230 212 E HN 0.489 nan 8.360 nan 0.000 0.442 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.128 63.100 0.047 0.000 0.800 213 P CB 0.000 31.725 31.700 0.042 0.000 0.726