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 3bqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGVGWIR QPPGKALEWL DATA SEQUENCE AIIYSDDDKR YSPSLNTRLT ITKDTSKNQV VLVMTRVSPV DTATYFcAHR DATA SEQUENCE RGPTTLFGVP IXXXXVNAMD VWGQGITVTI SSTSTKGPSV FPLAPXXXXX DATA SEQUENCE XXXAAALGcL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV DATA SEQUENCE VTVPSSSLXX XXXTcNVNHK PSNTKVDKRV E 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.324 176.300 0.040 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 2 I N 3.607 124.200 120.570 0.038 0.000 2.396 2 I HA 0.371 4.541 4.170 0.000 0.000 0.292 2 I C 0.398 176.565 176.117 0.083 0.000 0.999 2 I CA -0.483 60.862 61.300 0.075 0.000 1.310 2 I CB 1.989 39.998 38.000 0.015 0.000 1.404 2 I HN 0.674 nan 8.210 nan 0.000 0.496 3 T N 4.515 119.138 114.554 0.114 0.000 2.900 3 T HA 0.808 5.158 4.350 0.000 0.000 0.295 3 T C -0.786 174.004 174.700 0.150 0.000 1.044 3 T CA -0.838 61.325 62.100 0.106 0.000 0.995 3 T CB 1.853 70.763 68.868 0.070 0.000 1.072 3 T HN 0.382 nan 8.240 nan 0.000 0.473 4 L N 1.152 122.455 121.223 0.134 0.000 2.409 4 L HA 0.763 5.103 4.340 0.000 0.000 0.262 4 L C -0.702 176.224 176.870 0.093 0.000 0.992 4 L CA -0.953 53.971 54.840 0.140 0.000 0.817 4 L CB 2.621 44.753 42.059 0.123 0.000 1.350 4 L HN 0.816 nan 8.230 nan 0.000 0.411 5 K N 1.784 122.227 120.400 0.072 0.000 2.588 5 K HA 0.434 4.754 4.320 0.000 0.000 0.250 5 K C -1.465 175.162 176.600 0.045 0.000 0.972 5 K CA -0.613 55.704 56.287 0.050 0.000 0.821 5 K CB 1.852 34.377 32.500 0.041 0.000 1.249 5 K HN 0.430 nan 8.250 nan 0.000 0.442 6 E N 1.387 121.612 120.200 0.042 0.000 2.313 6 E HA 0.270 4.620 4.350 0.000 0.000 0.276 6 E C -0.877 175.784 176.600 0.102 0.000 1.031 6 E CA -0.159 56.302 56.400 0.101 0.000 0.857 6 E CB 1.551 31.322 29.700 0.119 0.000 1.040 6 E HN 0.551 nan 8.360 nan 0.000 0.408 7 S N 0.749 116.528 115.700 0.133 0.000 2.549 7 S HA 0.945 5.415 4.470 0.000 0.000 0.280 7 S C -0.019 174.614 174.600 0.056 0.000 1.109 7 S CA -0.363 57.880 58.200 0.072 0.000 0.905 7 S CB 2.065 65.295 63.200 0.049 0.000 1.081 7 S HN 0.779 nan 8.310 nan 0.000 0.477 8 G N 0.825 109.634 108.800 0.015 0.000 2.356 8 G HA2 0.441 4.402 3.960 0.000 0.000 0.300 8 G HA3 0.441 4.402 3.960 0.000 0.000 0.300 8 G C -3.610 171.273 174.900 -0.028 0.000 1.331 8 G CA -0.894 44.195 45.100 -0.019 0.000 0.905 8 G HN 0.683 nan 8.290 nan 0.000 0.587 9 P HA 0.210 nan 4.420 nan 0.000 0.263 9 P C -1.627 175.656 177.300 -0.028 0.000 1.195 9 P CA -0.831 62.251 63.100 -0.031 0.000 0.762 9 P CB 0.920 32.596 31.700 -0.038 0.000 0.799 10 P HA 0.042 nan 4.420 nan 0.000 0.231 10 P C -0.136 177.174 177.300 0.017 0.000 1.168 10 P CA 0.713 63.815 63.100 0.003 0.000 0.779 10 P CB 0.554 32.258 31.700 0.008 0.000 0.844 11 L N -0.318 120.920 121.223 0.024 0.000 2.445 11 L HA 0.571 4.911 4.340 0.000 0.000 0.262 11 L C -1.357 175.537 176.870 0.040 0.000 0.974 11 L CA -0.952 53.921 54.840 0.056 0.000 0.822 11 L CB 2.602 44.718 42.059 0.094 0.000 1.339 11 L HN -0.365 nan 8.230 nan 0.000 0.409 12 V N 3.090 123.033 119.914 0.048 0.000 3.048 12 V HA 0.490 4.610 4.120 0.000 0.000 0.303 12 V C -0.751 175.364 176.094 0.035 0.000 1.214 12 V CA -1.052 61.262 62.300 0.023 0.000 0.984 12 V CB 2.363 34.180 31.823 -0.010 0.000 1.054 12 V HN 0.673 nan 8.190 nan 0.000 0.430 13 K N 3.072 123.482 120.400 0.017 0.000 2.118 13 K HA 0.498 4.818 4.320 0.000 0.000 0.267 13 K C -2.624 173.977 176.600 0.001 0.000 0.991 13 K CA -1.665 54.627 56.287 0.009 0.000 0.916 13 K CB 1.279 33.776 32.500 -0.005 0.000 1.041 13 K HN 0.354 nan 8.250 nan 0.000 0.455 14 P HA -0.212 nan 4.420 nan 0.000 0.268 14 P C 0.470 177.765 177.300 -0.008 0.000 1.189 14 P CA 1.144 64.243 63.100 -0.001 0.000 0.771 14 P CB 0.390 32.087 31.700 -0.005 0.000 0.822 15 T N -1.928 112.620 114.554 -0.008 0.000 11.675 15 T HA -0.318 4.032 4.350 0.000 0.000 0.407 15 T C 0.687 175.376 174.700 -0.018 0.000 1.535 15 T CA 1.429 63.521 62.100 -0.013 0.000 2.503 15 T CB -2.129 66.731 68.868 -0.014 0.000 2.785 15 T HN 0.552 nan 8.240 nan 0.000 0.895 16 Q N 1.774 121.563 119.800 -0.019 0.000 2.793 16 Q HA 0.454 4.794 4.340 0.000 0.000 0.220 16 Q C 0.035 176.015 176.000 -0.033 0.000 1.123 16 Q CA 0.862 56.650 55.803 -0.025 0.000 1.073 16 Q CB 0.096 28.820 28.738 -0.022 0.000 1.315 16 Q HN 0.592 nan 8.270 nan 0.000 0.619 17 T N 1.042 115.571 114.554 -0.042 0.000 2.823 17 T HA 0.460 4.810 4.350 0.000 0.000 0.279 17 T C -1.061 173.594 174.700 -0.074 0.000 0.998 17 T CA -0.648 61.418 62.100 -0.057 0.000 0.994 17 T CB 0.866 69.700 68.868 -0.057 0.000 0.960 17 T HN 0.266 nan 8.240 nan 0.000 0.448 18 L N 3.251 124.412 121.223 -0.103 0.000 2.309 18 L HA 0.664 5.005 4.340 0.000 0.000 0.282 18 L C -0.412 176.353 176.870 -0.175 0.000 1.036 18 L CA 0.134 54.888 54.840 -0.144 0.000 0.806 18 L CB 1.494 43.437 42.059 -0.193 0.000 1.220 18 L HN 0.610 nan 8.230 nan 0.000 0.429 19 T N 6.498 120.953 114.554 -0.164 0.000 2.892 19 T HA 0.536 4.886 4.350 0.000 0.000 0.311 19 T C -0.408 174.186 174.700 -0.177 0.000 1.033 19 T CA -0.278 61.721 62.100 -0.167 0.000 0.991 19 T CB 0.448 69.253 68.868 -0.105 0.000 0.981 19 T HN 0.426 nan 8.240 nan 0.000 0.457 20 L N 2.832 123.892 121.223 -0.272 0.000 2.325 20 L HA 0.653 4.993 4.340 0.000 0.000 0.278 20 L C 0.300 177.140 176.870 -0.051 0.000 1.023 20 L CA -0.751 53.965 54.840 -0.207 0.000 0.811 20 L CB 1.737 43.543 42.059 -0.422 0.000 1.249 20 L HN 0.514 nan 8.230 nan 0.000 0.431 21 T N 0.583 115.239 114.554 0.170 0.000 2.856 21 T HA 0.243 4.594 4.350 0.000 0.000 0.283 21 T C -0.912 174.019 174.700 0.386 0.000 1.008 21 T CA -0.377 61.873 62.100 0.251 0.000 0.997 21 T CB 1.704 70.636 68.868 0.107 0.000 0.992 21 T HN 0.593 nan 8.240 nan 0.000 0.454 22 c N 3.697 122.536 118.600 0.398 0.000 2.258 22 c HA 0.598 5.168 4.570 0.000 0.000 0.321 22 c C 0.404 174.590 174.090 0.160 0.000 1.168 22 c CA -0.458 56.010 56.329 0.231 0.000 1.531 22 c CB -1.557 41.030 42.510 0.127 0.000 2.095 22 c HN 0.910 nan 8.230 nan 0.000 0.449 23 S N 5.563 121.295 115.700 0.054 0.000 2.513 23 S HA 0.776 5.246 4.470 0.000 0.000 0.276 23 S C -0.555 174.031 174.600 -0.024 0.000 1.254 23 S CA -0.253 57.888 58.200 -0.100 0.000 1.053 23 S CB 0.475 63.629 63.200 -0.077 0.000 0.958 23 S HN 0.743 nan 8.310 nan 0.000 0.491 24 F N -0.563 119.328 119.950 -0.097 0.000 2.662 24 F HA 0.878 5.405 4.527 0.000 0.000 0.312 24 F C -0.587 175.062 175.800 -0.252 0.000 1.113 24 F CA -1.196 56.711 58.000 -0.155 0.000 0.951 24 F CB 1.110 40.000 39.000 -0.182 0.000 1.344 24 F HN 0.499 nan 8.300 nan 0.000 0.462 25 S N -0.673 115.055 115.700 0.046 0.000 2.535 25 S HA 0.717 5.187 4.470 0.000 0.000 0.272 25 S C -0.236 174.359 174.600 -0.009 0.000 1.149 25 S CA -0.291 57.881 58.200 -0.048 0.000 0.888 25 S CB 1.156 64.327 63.200 -0.048 0.000 1.110 25 S HN 2.508 nan 8.310 nan 0.000 0.463 26 G N 0.510 109.303 108.800 -0.012 0.000 2.227 26 G HA2 0.157 4.117 3.960 0.000 0.000 0.168 26 G HA3 0.157 4.117 3.960 0.000 0.000 0.168 26 G C -0.289 174.743 174.900 0.221 0.000 1.006 26 G CA 0.222 45.381 45.100 0.098 0.000 0.684 26 G HN 2.110 nan 8.290 nan 0.000 0.489 27 F N -1.038 118.956 119.950 0.074 0.000 2.793 27 F HA 0.799 5.326 4.527 0.000 0.000 0.316 27 F C -0.854 175.043 175.800 0.163 0.000 1.147 27 F CA -0.751 57.290 58.000 0.068 0.000 0.930 27 F CB 0.892 39.889 39.000 -0.005 0.000 1.277 27 F HN 0.492 nan 8.300 nan 0.000 0.443 28 S N 1.421 117.281 115.700 0.266 0.000 2.542 28 S HA 0.549 5.019 4.470 0.000 0.000 0.293 28 S C 0.040 174.819 174.600 0.298 0.000 1.089 28 S CA -0.768 57.562 58.200 0.217 0.000 0.961 28 S CB 1.512 64.800 63.200 0.146 0.000 1.062 28 S HN 0.826 nan 8.310 nan 0.000 0.483 29 L N 3.597 124.983 121.223 0.271 0.000 2.633 29 L HA 0.017 4.357 4.340 0.000 0.000 0.235 29 L C 2.143 179.115 176.870 0.170 0.000 1.163 29 L CA 1.253 56.224 54.840 0.219 0.000 0.859 29 L CB -1.607 40.577 42.059 0.209 0.000 0.973 29 L HN 0.875 nan 8.230 nan 0.000 0.451 30 S N -2.576 113.225 115.700 0.168 0.000 2.496 30 S HA -0.006 4.465 4.470 0.000 0.000 0.224 30 S C 0.583 175.280 174.600 0.161 0.000 0.996 30 S CA -0.457 57.828 58.200 0.142 0.000 0.927 30 S CB -0.104 63.167 63.200 0.119 0.000 0.774 30 S HN 0.280 nan 8.310 nan 0.000 0.524 31 D N 1.947 122.456 120.400 0.182 0.000 2.414 31 D HA 0.265 4.905 4.640 0.000 0.000 0.242 31 D C -0.496 175.920 176.300 0.192 0.000 1.129 31 D CA -0.318 53.796 54.000 0.191 0.000 0.885 31 D CB 0.138 41.060 40.800 0.203 0.000 1.198 31 D HN 0.264 nan 8.370 nan 0.000 0.437 32 F N 0.954 120.941 119.950 0.061 0.000 2.471 32 F HA 0.352 4.879 4.527 0.000 0.000 0.353 32 F C 1.652 177.472 175.800 0.034 0.000 1.113 32 F CA 0.350 58.376 58.000 0.044 0.000 1.262 32 F CB 0.668 39.686 39.000 0.030 0.000 1.146 32 F HN 0.537 nan 8.300 nan 0.000 0.578 33 G N 3.628 111.902 108.800 -0.876 0.000 2.244 33 G HA2 -0.236 3.725 3.960 0.000 0.000 0.274 33 G HA3 -0.236 3.725 3.960 0.000 0.000 0.274 33 G C -0.324 174.458 174.900 -0.197 0.000 1.002 33 G CA 0.402 45.139 45.100 -0.606 0.000 0.740 33 G HN 0.705 nan 8.290 nan 0.000 0.516 34 V N 0.110 119.955 119.914 -0.115 0.000 2.439 34 V HA 0.788 4.908 4.120 0.000 0.000 0.282 34 V C 0.916 176.930 176.094 -0.133 0.000 1.039 34 V CA 0.279 62.488 62.300 -0.151 0.000 0.913 34 V CB 1.579 33.333 31.823 -0.114 0.000 0.983 34 V HN 0.724 nan 8.190 nan 0.000 0.460 35 G N 2.880 111.479 108.800 -0.335 0.000 2.658 35 G HA2 0.679 4.639 3.960 0.000 0.000 0.292 35 G HA3 0.679 4.639 3.960 0.000 0.000 0.292 35 G C -1.669 172.904 174.900 -0.545 0.000 1.320 35 G CA -0.583 44.209 45.100 -0.514 0.000 0.933 35 G HN 0.531 nan 8.290 nan 0.000 0.476 36 V N 0.583 120.227 119.914 -0.450 0.000 2.447 36 V HA 0.708 4.828 4.120 0.000 0.000 0.292 36 V C 0.631 176.537 176.094 -0.313 0.000 1.021 36 V CA -0.241 61.844 62.300 -0.357 0.000 0.850 36 V CB 1.090 32.781 31.823 -0.219 0.000 1.005 36 V HN 1.081 nan 8.190 nan 0.000 0.426 37 G N 2.622 111.209 108.800 -0.355 0.000 2.552 37 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 37 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 37 G C -1.880 172.804 174.900 -0.359 0.000 1.217 37 G CA -0.598 44.349 45.100 -0.256 0.000 0.989 37 G HN 0.511 nan 8.290 nan 0.000 0.490 38 W N -0.552 120.536 121.300 -0.352 0.000 2.632 38 W HA 0.662 5.323 4.660 0.000 0.000 0.328 38 W C -0.911 175.460 176.519 -0.247 0.000 1.044 38 W CA -0.480 56.734 57.345 -0.218 0.000 1.225 38 W CB 2.062 31.447 29.460 -0.124 0.000 1.396 38 W HN 0.155 nan 8.180 nan 0.000 0.499 39 I N 3.225 123.896 120.570 0.169 0.000 2.478 39 I HA 0.355 4.525 4.170 0.000 0.000 0.287 39 I C 0.034 176.323 176.117 0.287 0.000 1.042 39 I CA -1.145 60.281 61.300 0.210 0.000 1.067 39 I CB 1.496 39.697 38.000 0.334 0.000 1.233 39 I HN 0.319 nan 8.210 nan 0.000 0.431 40 R N 5.268 125.812 120.500 0.073 0.000 2.573 40 R HA 0.633 4.973 4.340 0.000 0.000 0.272 40 R C -0.902 175.404 176.300 0.010 0.000 1.009 40 R CA -0.466 55.521 56.100 -0.188 0.000 1.059 40 R CB 1.394 31.407 30.300 -0.478 0.000 1.112 40 R HN 0.767 nan 8.270 nan 0.000 0.517 41 Q N 3.838 123.638 119.800 0.000 0.000 2.526 41 Q HA 0.348 4.688 4.340 0.000 0.000 0.238 41 Q C -2.625 173.411 176.000 0.060 0.000 0.866 41 Q CA -1.856 54.003 55.803 0.093 0.000 0.801 41 Q CB 2.318 31.195 28.738 0.233 0.000 1.380 41 Q HN 0.460 nan 8.270 nan 0.000 0.446 42 P HA 0.129 nan 4.420 nan 0.000 0.271 42 P C -2.592 174.745 177.300 0.062 0.000 1.233 42 P CA -0.949 62.180 63.100 0.050 0.000 0.789 42 P CB 0.071 31.799 31.700 0.046 0.000 0.951 43 P HA 0.029 nan 4.420 nan 0.000 0.260 43 P C 0.701 178.032 177.300 0.052 0.000 1.185 43 P CA 1.365 64.501 63.100 0.060 0.000 0.763 43 P CB -0.269 31.469 31.700 0.063 0.000 0.776 44 G N 1.834 110.661 108.800 0.046 0.000 2.305 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 44 G C 0.148 175.068 174.900 0.034 0.000 1.036 44 G CA 0.121 45.242 45.100 0.036 0.000 0.887 44 G HN 0.460 nan 8.290 nan 0.000 0.505 45 K N -0.871 119.551 120.400 0.037 0.000 2.378 45 K HA 0.852 5.172 4.320 0.000 0.000 0.244 45 K C 0.600 177.218 176.600 0.029 0.000 1.039 45 K CA -0.079 56.229 56.287 0.034 0.000 0.863 45 K CB 1.723 34.247 32.500 0.040 0.000 1.326 45 K HN 0.535 nan 8.250 nan 0.000 0.460 46 A N 0.833 123.670 122.820 0.028 0.000 2.280 46 A HA 0.471 4.791 4.320 0.000 0.000 0.268 46 A C 0.008 177.614 177.584 0.038 0.000 1.111 46 A CA -0.392 51.659 52.037 0.023 0.000 0.814 46 A CB -0.038 18.977 19.000 0.025 0.000 1.093 46 A HN 0.545 nan 8.150 nan 0.000 0.498 47 L N 0.483 121.729 121.223 0.038 0.000 2.380 47 L HA 0.320 4.660 4.340 0.000 0.000 0.273 47 L C 0.567 177.506 176.870 0.116 0.000 1.138 47 L CA 0.191 55.077 54.840 0.076 0.000 0.832 47 L CB 0.513 42.618 42.059 0.076 0.000 1.124 47 L HN 0.832 nan 8.230 nan 0.000 0.454 48 E N 2.642 122.922 120.200 0.135 0.000 2.218 48 E HA 0.128 4.479 4.350 0.000 0.000 0.263 48 E C -1.466 175.260 176.600 0.210 0.000 0.879 48 E CA -0.813 55.681 56.400 0.156 0.000 0.762 48 E CB 1.188 30.947 29.700 0.097 0.000 1.166 48 E HN 0.477 nan 8.360 nan 0.000 0.415 49 W N 6.559 127.907 121.300 0.079 0.000 2.303 49 W HA 0.151 4.811 4.660 0.000 0.000 0.318 49 W C -0.288 176.285 176.519 0.090 0.000 1.362 49 W CA 0.003 57.396 57.345 0.080 0.000 1.234 49 W CB 0.531 30.023 29.460 0.054 0.000 1.248 49 W HN 0.687 nan 8.180 nan 0.000 0.546 50 L N 4.569 125.479 121.223 -0.523 0.000 2.276 50 L HA 0.503 4.843 4.340 0.000 0.000 0.194 50 L C 1.045 177.366 176.870 -0.914 0.000 1.099 50 L CA 0.541 55.116 54.840 -0.441 0.000 0.800 50 L CB -0.817 41.148 42.059 -0.157 0.000 0.994 50 L HN 0.528 nan 8.230 nan 0.000 0.475 51 A N -0.922 121.143 122.820 -1.258 0.000 2.536 51 A HA 0.687 5.007 4.320 0.000 0.000 0.293 51 A C -1.942 175.197 177.584 -0.743 0.000 1.119 51 A CA -0.288 51.057 52.037 -1.152 0.000 0.654 51 A CB 2.084 20.735 19.000 -0.582 0.000 1.291 51 A HN -0.032 nan 8.150 nan 0.000 0.439 52 I N 0.524 120.895 120.570 -0.332 0.000 2.753 52 I HA 0.531 4.701 4.170 0.000 0.000 0.291 52 I C -1.942 174.006 176.117 -0.282 0.000 1.425 52 I CA -0.351 60.838 61.300 -0.185 0.000 1.039 52 I CB 1.593 39.630 38.000 0.061 0.000 1.349 52 I HN 0.862 nan 8.210 nan 0.000 0.430 53 I N 6.846 127.208 120.570 -0.346 0.000 2.646 53 I HA 0.532 4.702 4.170 0.000 0.000 0.299 53 I C -1.476 174.380 176.117 -0.434 0.000 1.036 53 I CA -0.468 60.682 61.300 -0.250 0.000 1.074 53 I CB 2.149 40.107 38.000 -0.070 0.000 1.258 53 I HN 0.517 nan 8.210 nan 0.000 0.430 54 Y N 3.003 123.277 120.300 -0.042 0.000 2.621 54 Y HA 0.256 4.806 4.550 0.000 0.000 0.334 54 Y C 1.545 177.422 175.900 -0.038 0.000 1.074 54 Y CA -0.147 57.909 58.100 -0.073 0.000 1.149 54 Y CB 1.656 40.050 38.460 -0.110 0.000 1.302 54 Y HN 0.638 nan 8.280 nan 0.000 0.501 55 S N -0.646 115.126 115.700 0.119 0.000 2.392 55 S HA -0.277 4.193 4.470 0.000 0.000 0.232 55 S C 0.842 175.494 174.600 0.087 0.000 1.041 55 S CA 1.998 60.251 58.200 0.089 0.000 1.026 55 S CB -0.850 62.388 63.200 0.063 0.000 0.845 55 S HN 0.820 nan 8.310 nan 0.000 0.465 56 D N 0.396 120.836 120.400 0.067 0.000 2.332 56 D HA 0.173 4.813 4.640 0.000 0.000 0.244 56 D C 0.472 176.817 176.300 0.076 0.000 1.136 56 D CA 0.589 54.623 54.000 0.057 0.000 0.884 56 D CB -0.765 40.038 40.800 0.006 0.000 0.906 56 D HN 0.445 nan 8.370 nan 0.000 0.520 57 D N -1.085 119.374 120.400 0.099 0.000 3.079 57 D HA -0.177 4.463 4.640 0.000 0.000 0.214 57 D C -0.970 175.396 176.300 0.110 0.000 1.145 57 D CA 0.840 54.898 54.000 0.098 0.000 0.958 57 D CB -0.888 39.961 40.800 0.081 0.000 1.117 57 D HN 0.251 nan 8.370 nan 0.000 0.416 58 D N 0.428 120.914 120.400 0.143 0.000 2.382 58 D HA 0.390 5.030 4.640 0.000 0.000 0.240 58 D C 0.399 176.808 176.300 0.182 0.000 1.146 58 D CA 0.585 54.680 54.000 0.158 0.000 0.897 58 D CB 0.623 41.503 40.800 0.134 0.000 1.197 58 D HN 0.245 nan 8.370 nan 0.000 0.432 59 K N 1.561 122.037 120.400 0.126 0.000 2.523 59 K HA 0.572 4.892 4.320 0.000 0.000 0.257 59 K C -0.777 175.804 176.600 -0.032 0.000 0.932 59 K CA -0.999 55.280 56.287 -0.013 0.000 0.812 59 K CB 2.439 34.918 32.500 -0.034 0.000 1.326 59 K HN 0.072 nan 8.250 nan 0.000 0.433 60 R N 1.969 122.355 120.500 -0.191 0.000 2.564 60 R HA 0.396 4.736 4.340 0.000 0.000 0.284 60 R C -1.488 174.715 176.300 -0.162 0.000 1.031 60 R CA -0.785 55.333 56.100 0.030 0.000 0.904 60 R CB 1.028 31.507 30.300 0.299 0.000 1.199 60 R HN 0.588 nan 8.270 nan 0.000 0.443 61 Y N -0.655 119.767 120.300 0.203 0.000 2.509 61 Y HA 0.385 4.936 4.550 0.000 0.000 0.341 61 Y C 0.951 176.987 175.900 0.226 0.000 1.038 61 Y CA -0.919 57.237 58.100 0.093 0.000 1.089 61 Y CB 1.677 40.153 38.460 0.026 0.000 1.241 61 Y HN 0.467 nan 8.280 nan 0.000 0.468 62 S N 3.008 118.899 115.700 0.318 0.000 2.544 62 S HA 0.045 4.515 4.470 0.000 0.000 0.290 62 S C -1.623 173.121 174.600 0.241 0.000 1.276 62 S CA -0.955 57.454 58.200 0.349 0.000 1.075 62 S CB 0.374 63.723 63.200 0.248 0.000 0.849 62 S HN 0.482 nan 8.310 nan 0.000 0.494 63 P HA -0.146 nan 4.420 nan 0.000 0.218 63 P C 1.534 178.897 177.300 0.104 0.000 1.147 63 P CA 1.182 64.366 63.100 0.140 0.000 0.827 63 P CB 0.075 31.844 31.700 0.115 0.000 0.778 64 S N -1.554 114.211 115.700 0.107 0.000 2.406 64 S HA -0.034 4.436 4.470 0.000 0.000 0.228 64 S C 1.284 175.922 174.600 0.062 0.000 1.020 64 S CA 0.805 59.051 58.200 0.078 0.000 0.965 64 S CB -0.450 62.798 63.200 0.081 0.000 0.798 64 S HN -0.077 nan 8.310 nan 0.000 0.488 65 L N 2.291 123.559 121.223 0.074 0.000 2.910 65 L HA 0.345 4.685 4.340 0.000 0.000 0.252 65 L C 1.337 178.214 176.870 0.012 0.000 1.195 65 L CA 0.203 55.068 54.840 0.042 0.000 1.003 65 L CB -1.448 40.642 42.059 0.052 0.000 1.328 65 L HN 0.316 nan 8.230 nan 0.000 0.540 66 N N 1.485 120.205 118.700 0.033 0.000 2.322 66 N HA -0.194 4.546 4.740 0.000 0.000 0.189 66 N C 1.359 176.788 175.510 -0.136 0.000 1.012 66 N CA 2.027 55.070 53.050 -0.012 0.000 0.880 66 N CB 0.307 38.818 38.487 0.040 0.000 0.967 66 N HN 0.431 nan 8.380 nan 0.000 0.439 67 T N -4.857 109.637 114.554 -0.101 0.000 3.145 67 T HA 0.386 4.736 4.350 0.000 0.000 0.281 67 T C 1.206 175.837 174.700 -0.114 0.000 1.003 67 T CA -0.494 61.535 62.100 -0.117 0.000 0.901 67 T CB 0.277 69.105 68.868 -0.066 0.000 1.112 67 T HN 0.077 nan 8.240 nan 0.000 0.535 68 R N -0.189 120.244 120.500 -0.111 0.000 2.435 68 R HA 0.469 4.809 4.340 0.000 0.000 0.221 68 R C -0.044 176.192 176.300 -0.107 0.000 0.885 68 R CA -0.107 55.941 56.100 -0.087 0.000 1.018 68 R CB 0.590 30.864 30.300 -0.043 0.000 1.259 68 R HN 0.297 nan 8.270 nan 0.000 0.597 69 L N 1.246 122.383 121.223 -0.144 0.000 2.322 69 L HA 0.435 4.775 4.340 0.000 0.000 0.279 69 L C -0.548 176.178 176.870 -0.241 0.000 1.036 69 L CA -0.299 54.482 54.840 -0.099 0.000 0.807 69 L CB 2.145 44.266 42.059 0.103 0.000 1.226 69 L HN -0.071 nan 8.230 nan 0.000 0.433 70 T N 3.872 118.413 114.554 -0.020 0.000 3.031 70 T HA 0.424 4.774 4.350 0.000 0.000 0.305 70 T C -0.638 174.171 174.700 0.182 0.000 0.985 70 T CA -0.263 61.877 62.100 0.067 0.000 1.008 70 T CB 1.562 70.405 68.868 -0.042 0.000 1.005 70 T HN 0.366 nan 8.240 nan 0.000 0.444 71 I N 4.164 124.944 120.570 0.350 0.000 2.354 71 I HA 0.647 4.817 4.170 0.000 0.000 0.292 71 I C -0.066 176.112 176.117 0.102 0.000 0.989 71 I CA -0.145 61.219 61.300 0.107 0.000 1.188 71 I CB 1.051 39.032 38.000 -0.033 0.000 1.342 71 I HN 0.761 nan 8.210 nan 0.000 0.457 72 T N 3.640 118.241 114.554 0.077 0.000 2.906 72 T HA 0.604 4.954 4.350 0.000 0.000 0.295 72 T C -0.901 173.862 174.700 0.104 0.000 1.075 72 T CA -0.973 61.176 62.100 0.082 0.000 1.005 72 T CB 1.949 70.853 68.868 0.059 0.000 1.136 72 T HN 0.684 nan 8.240 nan 0.000 0.498 73 K N 0.311 120.773 120.400 0.103 0.000 2.375 73 K HA 0.632 4.952 4.320 0.000 0.000 0.249 73 K C -1.342 175.319 176.600 0.102 0.000 0.942 73 K CA -0.889 55.476 56.287 0.131 0.000 0.806 73 K CB 2.077 34.662 32.500 0.141 0.000 1.227 73 K HN 0.493 nan 8.250 nan 0.000 0.430 74 D N 2.826 123.287 120.400 0.101 0.000 2.517 74 D HA 0.029 4.669 4.640 0.000 0.000 0.301 74 D C 0.608 176.940 176.300 0.054 0.000 1.202 74 D CA -0.249 53.783 54.000 0.054 0.000 0.910 74 D CB 0.858 41.667 40.800 0.014 0.000 1.021 74 D HN 0.794 nan 8.370 nan 0.000 0.499 75 T N -1.161 113.446 114.554 0.088 0.000 2.701 75 T HA -0.271 4.079 4.350 0.000 0.000 0.265 75 T C 1.774 176.503 174.700 0.048 0.000 1.032 75 T CA 1.774 63.934 62.100 0.101 0.000 1.158 75 T CB -0.139 68.785 68.868 0.093 0.000 0.854 75 T HN 0.127 nan 8.240 nan 0.000 0.463 76 S N 1.959 117.670 115.700 0.018 0.000 2.336 76 S HA 0.010 4.480 4.470 0.000 0.000 0.214 76 S C 1.905 176.470 174.600 -0.057 0.000 1.032 76 S CA 1.019 59.213 58.200 -0.010 0.000 1.001 76 S CB -0.322 62.874 63.200 -0.006 0.000 0.953 76 S HN 0.593 nan 8.310 nan 0.000 0.430 77 K N 1.553 121.910 120.400 -0.072 0.000 2.585 77 K HA 0.048 4.368 4.320 0.000 0.000 0.194 77 K C -0.342 176.108 176.600 -0.251 0.000 1.037 77 K CA 0.197 56.409 56.287 -0.124 0.000 0.964 77 K CB -0.620 31.823 32.500 -0.095 0.000 0.787 77 K HN 0.406 nan 8.250 nan 0.000 0.488 78 N N 1.852 120.381 118.700 -0.286 0.000 2.696 78 N HA -0.217 4.523 4.740 0.000 0.000 0.256 78 N C -1.079 173.725 175.510 -1.177 0.000 1.031 78 N CA 0.323 52.955 53.050 -0.697 0.000 0.730 78 N CB -0.535 37.524 38.487 -0.713 0.000 0.894 78 N HN 0.362 nan 8.380 nan 0.000 0.544 79 Q N -0.511 118.998 119.800 -0.485 0.000 2.501 79 Q HA 0.719 5.059 4.340 0.000 0.000 0.288 79 Q C -1.113 175.006 176.000 0.198 0.000 1.051 79 Q CA -0.867 54.816 55.803 -0.200 0.000 0.788 79 Q CB 2.928 31.599 28.738 -0.112 0.000 1.469 79 Q HN 0.033 nan 8.270 nan 0.000 0.416 80 V N 1.593 121.692 119.914 0.309 0.000 2.462 80 V HA 0.293 4.413 4.120 0.000 0.000 0.288 80 V C -0.716 175.590 176.094 0.354 0.000 1.020 80 V CA -0.688 61.820 62.300 0.347 0.000 0.857 80 V CB 1.666 33.737 31.823 0.414 0.000 1.013 80 V HN 0.524 nan 8.190 nan 0.000 0.431 81 V N 5.922 125.952 119.914 0.194 0.000 2.509 81 V HA 0.508 4.628 4.120 0.000 0.000 0.284 81 V C -0.238 175.832 176.094 -0.039 0.000 1.047 81 V CA -0.493 61.859 62.300 0.087 0.000 0.952 81 V CB 1.698 33.538 31.823 0.029 0.000 0.988 81 V HN 0.633 nan 8.190 nan 0.000 0.469 82 L N 5.978 127.036 121.223 -0.276 0.000 2.356 82 L HA 0.708 5.048 4.340 0.000 0.000 0.277 82 L C -0.682 175.973 176.870 -0.358 0.000 0.996 82 L CA -0.029 54.527 54.840 -0.474 0.000 0.822 82 L CB 1.961 43.296 42.059 -1.207 0.000 1.256 82 L HN 0.438 nan 8.230 nan 0.000 0.413 83 V N 5.962 125.744 119.914 -0.220 0.000 2.409 83 V HA 0.507 4.627 4.120 0.000 0.000 0.291 83 V C -0.125 175.879 176.094 -0.150 0.000 1.020 83 V CA -0.447 61.750 62.300 -0.172 0.000 0.848 83 V CB 1.497 33.255 31.823 -0.108 0.000 0.990 83 V HN 0.867 nan 8.190 nan 0.000 0.430 84 M N 5.570 125.077 119.600 -0.156 0.000 2.125 84 M HA 0.510 4.990 4.480 0.000 0.000 0.321 84 M C 0.158 176.406 176.300 -0.087 0.000 0.983 84 M CA -0.215 55.018 55.300 -0.112 0.000 0.934 84 M CB 1.568 34.104 32.600 -0.107 0.000 1.542 84 M HN 0.888 nan 8.290 nan 0.000 0.424 85 T N 1.222 115.734 114.554 -0.070 0.000 2.881 85 T HA 0.530 4.880 4.350 0.000 0.000 0.278 85 T C 0.353 175.029 174.700 -0.039 0.000 0.982 85 T CA -0.688 61.379 62.100 -0.056 0.000 0.989 85 T CB 0.921 69.755 68.868 -0.055 0.000 1.058 85 T HN 0.771 nan 8.240 nan 0.000 0.529 86 R N -0.378 120.103 120.500 -0.032 0.000 3.188 86 R HA -0.111 4.229 4.340 0.000 0.000 0.247 86 R C 0.324 176.617 176.300 -0.012 0.000 0.918 86 R CA 0.588 56.676 56.100 -0.021 0.000 0.629 86 R CB -2.892 27.397 30.300 -0.019 0.000 1.087 86 R HN 0.935 nan 8.270 nan 0.000 0.462 87 V N -1.029 118.877 119.914 -0.013 0.000 2.811 87 V HA 0.639 4.760 4.120 0.000 0.000 0.302 87 V C 0.986 177.087 176.094 0.012 0.000 1.063 87 V CA -0.045 62.256 62.300 0.002 0.000 1.088 87 V CB 1.973 33.792 31.823 -0.007 0.000 0.982 87 V HN 0.527 nan 8.190 nan 0.000 0.485 88 S N 1.729 117.445 115.700 0.027 0.000 2.661 88 S HA 0.657 5.127 4.470 0.000 0.000 0.285 88 S C -2.312 172.315 174.600 0.045 0.000 1.138 88 S CA -1.514 56.704 58.200 0.029 0.000 0.855 88 S CB 1.625 64.840 63.200 0.024 0.000 1.136 88 S HN 0.472 nan 8.310 nan 0.000 0.484 89 P HA -0.070 nan 4.420 nan 0.000 0.222 89 P C 1.087 178.427 177.300 0.067 0.000 1.142 89 P CA 0.813 63.946 63.100 0.055 0.000 0.788 89 P CB -0.197 31.526 31.700 0.038 0.000 0.767 90 V N -1.295 118.655 119.914 0.060 0.000 3.573 90 V HA -0.050 4.070 4.120 0.000 0.000 0.270 90 V C 1.304 177.448 176.094 0.083 0.000 1.221 90 V CA 1.317 63.656 62.300 0.064 0.000 1.163 90 V CB -0.921 30.933 31.823 0.052 0.000 0.847 90 V HN 0.152 nan 8.190 nan 0.000 0.468 91 D N 0.381 120.842 120.400 0.101 0.000 2.349 91 D HA 0.041 4.681 4.640 0.000 0.000 0.214 91 D C 1.358 177.786 176.300 0.213 0.000 1.063 91 D CA 0.531 54.624 54.000 0.155 0.000 0.847 91 D CB 0.514 41.401 40.800 0.145 0.000 0.933 91 D HN 0.556 nan 8.370 nan 0.000 0.513 92 T N -0.313 114.337 114.554 0.160 0.000 2.834 92 T HA 0.506 4.856 4.350 0.000 0.000 0.298 92 T C -0.010 174.792 174.700 0.170 0.000 0.966 92 T CA -0.214 61.991 62.100 0.175 0.000 1.141 92 T CB 1.213 70.166 68.868 0.141 0.000 0.905 92 T HN 0.126 nan 8.240 nan 0.000 0.535 93 A N 3.445 126.395 122.820 0.216 0.000 2.375 93 A HA 0.592 4.912 4.320 0.000 0.000 0.299 93 A C -0.343 177.343 177.584 0.170 0.000 1.044 93 A CA -1.013 51.101 52.037 0.129 0.000 0.585 93 A CB 0.229 19.237 19.000 0.012 0.000 1.438 93 A HN 0.813 nan 8.150 nan 0.000 0.574 94 T N 1.206 115.799 114.554 0.066 0.000 2.767 94 T HA 0.597 4.947 4.350 0.000 0.000 0.284 94 T C -1.431 173.213 174.700 -0.093 0.000 0.973 94 T CA 0.398 62.495 62.100 -0.006 0.000 0.996 94 T CB 0.105 68.906 68.868 -0.111 0.000 0.927 94 T HN 0.339 nan 8.240 nan 0.000 0.456 95 Y N 2.760 122.978 120.300 -0.137 0.000 2.335 95 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 95 Y C -0.320 175.541 175.900 -0.064 0.000 0.987 95 Y CA -1.389 56.757 58.100 0.076 0.000 1.140 95 Y CB 0.503 39.112 38.460 0.248 0.000 1.173 95 Y HN 0.525 nan 8.280 nan 0.000 0.486 96 F N 2.229 122.358 119.950 0.298 0.000 2.450 96 F HA 0.560 5.087 4.527 0.000 0.000 0.332 96 F C -0.123 175.590 175.800 -0.145 0.000 1.093 96 F CA -1.431 56.667 58.000 0.164 0.000 1.003 96 F CB 1.217 40.440 39.000 0.372 0.000 1.151 96 F HN 0.475 nan 8.300 nan 0.000 0.474 97 c N 1.548 119.968 118.600 -0.299 0.000 2.321 97 c HA 0.942 5.512 4.570 0.000 0.000 0.323 97 c C 0.004 173.797 174.090 -0.496 0.000 1.191 97 c CA -0.793 55.022 56.329 -0.858 0.000 1.455 97 c CB -0.629 40.863 42.510 -1.698 0.000 2.083 97 c HN 1.016 nan 8.230 nan 0.000 0.442 98 A N 3.070 125.531 122.820 -0.598 0.000 2.256 98 A HA 0.789 5.109 4.320 0.000 0.000 0.318 98 A C -0.335 176.987 177.584 -0.436 0.000 1.103 98 A CA -0.281 51.394 52.037 -0.604 0.000 0.860 98 A CB 0.595 18.788 19.000 -1.344 0.000 1.182 98 A HN 1.106 nan 8.150 nan 0.000 0.501 99 H N 1.085 119.887 119.070 -0.447 0.000 2.457 99 H HA 0.545 5.101 4.556 0.000 0.000 0.335 99 H C -0.868 174.198 175.328 -0.436 0.000 1.115 99 H CA -0.516 55.247 56.048 -0.475 0.000 1.219 99 H CB 0.984 30.402 29.762 -0.574 0.000 1.471 99 H HN 0.699 nan 8.280 nan 0.000 0.491 100 R N 4.514 124.363 120.500 -1.085 0.000 2.387 100 R HA 0.276 4.616 4.340 0.000 0.000 0.314 100 R C -0.148 175.594 176.300 -0.930 0.000 0.958 100 R CA -0.838 54.814 56.100 -0.745 0.000 0.846 100 R CB 1.122 31.172 30.300 -0.416 0.000 1.147 100 R HN 0.742 nan 8.270 nan 0.000 0.447 101 R N 1.450 121.670 120.500 -0.466 0.000 2.861 101 R HA 0.107 4.448 4.340 0.000 0.000 0.268 101 R C -0.137 176.057 176.300 -0.176 0.000 1.027 101 R CA 0.961 56.943 56.100 -0.196 0.000 1.163 101 R CB 0.494 30.777 30.300 -0.029 0.000 1.060 101 R HN 0.783 nan 8.270 nan 0.000 0.483 102 G N 1.992 110.742 108.800 -0.082 0.000 2.441 102 G HA2 0.483 4.444 3.960 0.000 0.000 0.334 102 G HA3 0.483 4.444 3.960 0.000 0.000 0.334 102 G C -2.543 172.361 174.900 0.007 0.000 1.161 102 G CA -1.483 43.584 45.100 -0.054 0.000 0.935 102 G HN 0.454 nan 8.290 nan 0.000 0.488 103 P HA 0.202 nan 4.420 nan 0.000 0.271 103 P C 0.178 177.565 177.300 0.146 0.000 1.216 103 P CA 0.028 63.176 63.100 0.080 0.000 0.771 103 P CB 0.646 32.402 31.700 0.093 0.000 0.864 104 T N 2.502 117.111 114.554 0.091 0.000 2.867 104 T HA 0.217 4.568 4.350 0.000 0.000 0.297 104 T C 0.754 175.503 174.700 0.082 0.000 0.989 104 T CA 0.134 62.278 62.100 0.074 0.000 1.159 104 T CB -0.376 68.518 68.868 0.043 0.000 0.928 104 T HN 0.508 nan 8.240 nan 0.000 0.538 105 T N 0.952 115.537 114.554 0.053 0.000 2.897 105 T HA 0.693 5.043 4.350 0.000 0.000 0.278 105 T C -0.576 174.110 174.700 -0.024 0.000 0.981 105 T CA -1.059 61.031 62.100 -0.017 0.000 0.973 105 T CB 1.129 69.921 68.868 -0.126 0.000 1.092 105 T HN 0.323 nan 8.240 nan 0.000 0.543 106 L N 1.636 122.851 121.223 -0.012 0.000 2.595 106 L HA 0.487 4.827 4.340 0.000 0.000 0.259 106 L C -0.806 176.212 176.870 0.247 0.000 1.033 106 L CA -0.495 54.401 54.840 0.092 0.000 0.901 106 L CB -0.191 41.969 42.059 0.168 0.000 1.151 106 L HN 0.846 nan 8.230 nan 0.000 0.453 107 F N 3.242 123.145 119.950 -0.078 0.000 2.953 107 F HA -0.091 4.436 4.527 0.000 0.000 0.292 107 F C 1.462 177.186 175.800 -0.127 0.000 0.747 107 F CA 1.371 59.323 58.000 -0.080 0.000 1.222 107 F CB -1.625 37.339 39.000 -0.060 0.000 1.457 107 F HN 0.860 nan 8.300 nan 0.000 0.383 108 G N -1.147 107.601 108.800 -0.087 0.000 2.148 108 G HA2 -0.002 3.958 3.960 0.000 0.000 0.203 108 G HA3 -0.002 3.958 3.960 0.000 0.000 0.203 108 G C -0.359 174.306 174.900 -0.391 0.000 0.993 108 G CA -0.283 44.651 45.100 -0.276 0.000 0.661 108 G HN 0.750 nan 8.290 nan 0.000 0.518 109 V N 2.168 121.955 119.914 -0.212 0.000 2.495 109 V HA 0.583 4.703 4.120 0.000 0.000 0.298 109 V C -1.899 174.155 176.094 -0.065 0.000 1.031 109 V CA -1.839 60.377 62.300 -0.140 0.000 0.871 109 V CB 2.264 34.071 31.823 -0.027 0.000 0.988 109 V HN 0.175 nan 8.190 nan 0.000 0.432 110 P HA 0.294 nan 4.420 nan 0.000 0.276 110 P C -0.599 176.750 177.300 0.082 0.000 1.264 110 P CA 0.283 63.476 63.100 0.155 0.000 0.769 110 P CB 0.759 32.637 31.700 0.296 0.000 0.840 117 N N 3.345 122.028 118.700 -0.029 0.000 3.105 117 N HA 0.679 5.419 4.740 0.000 0.000 0.309 117 N C 0.206 175.704 175.510 -0.019 0.000 1.291 117 N CA 1.300 54.333 53.050 -0.029 0.000 1.153 117 N CB 0.686 39.158 38.487 -0.024 0.000 1.447 117 N HN 1.157 nan 8.380 nan 0.000 0.555 118 A N 0.056 122.863 122.820 -0.022 0.000 2.517 118 A HA 0.316 4.636 4.320 0.000 0.000 0.296 118 A C -1.291 176.281 177.584 -0.020 0.000 0.983 118 A CA -0.721 51.319 52.037 0.004 0.000 0.634 118 A CB 0.578 19.598 19.000 0.033 0.000 1.341 118 A HN 0.082 nan 8.150 nan 0.000 0.438 119 M N 3.216 122.830 119.600 0.023 0.000 2.628 119 M HA 0.182 4.662 4.480 0.000 0.000 0.327 119 M C 0.750 177.103 176.300 0.087 0.000 1.223 119 M CA -0.387 54.861 55.300 -0.087 0.000 1.221 119 M CB -0.099 32.303 32.600 -0.329 0.000 1.202 119 M HN 0.906 nan 8.290 nan 0.000 0.473 120 D N 1.366 121.812 120.400 0.076 0.000 2.104 120 D HA -0.085 4.555 4.640 0.000 0.000 0.194 120 D C 0.280 176.697 176.300 0.195 0.000 0.994 120 D CA 1.126 55.209 54.000 0.138 0.000 0.830 120 D CB 0.132 40.986 40.800 0.090 0.000 0.959 120 D HN 0.297 nan 8.370 nan 0.000 0.452 121 V N 0.711 120.707 119.914 0.137 0.000 2.384 121 V HA 0.291 4.412 4.120 0.000 0.000 0.287 121 V C -0.674 175.481 176.094 0.102 0.000 1.020 121 V CA -0.979 61.401 62.300 0.133 0.000 0.850 121 V CB 1.138 32.957 31.823 -0.007 0.000 0.987 121 V HN 0.105 nan 8.190 nan 0.000 0.436 122 W N 2.250 123.556 121.300 0.011 0.000 2.630 122 W HA 0.783 5.444 4.660 0.000 0.000 0.365 122 W C 0.808 177.361 176.519 0.056 0.000 1.270 122 W CA -0.159 57.197 57.345 0.019 0.000 1.291 122 W CB 1.063 30.520 29.460 -0.005 0.000 1.440 122 W HN 0.709 nan 8.180 nan 0.000 0.652 123 G N -0.568 108.455 108.800 0.373 0.000 2.642 123 G HA2 0.249 4.209 3.960 0.000 0.000 0.291 123 G HA3 0.249 4.209 3.960 0.000 0.000 0.291 123 G C -0.028 175.069 174.900 0.328 0.000 1.345 123 G CA -0.406 44.845 45.100 0.251 0.000 1.043 123 G HN 0.516 nan 8.290 nan 0.000 0.528 124 Q N -1.047 118.873 119.800 0.200 0.000 2.331 124 Q HA 0.312 4.652 4.340 0.000 0.000 0.203 124 Q C 0.965 177.030 176.000 0.109 0.000 0.944 124 Q CA 0.871 56.776 55.803 0.172 0.000 0.892 124 Q CB -0.138 28.653 28.738 0.089 0.000 0.983 124 Q HN 1.345 nan 8.270 nan 0.000 0.482 125 G N 1.446 110.206 108.800 -0.067 0.000 2.999 125 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 125 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 125 G C -0.986 173.732 174.900 -0.302 0.000 1.057 125 G CA -0.110 44.600 45.100 -0.649 0.000 0.784 125 G HN 0.392 nan 8.290 nan 0.000 0.575 126 I N 2.095 122.547 120.570 -0.197 0.000 2.406 126 I HA 0.608 4.778 4.170 0.000 0.000 0.290 126 I C 0.459 176.574 176.117 -0.002 0.000 0.999 126 I CA -0.769 60.504 61.300 -0.045 0.000 1.124 126 I CB 1.537 39.559 38.000 0.036 0.000 1.289 126 I HN 0.566 nan 8.210 nan 0.000 0.441 127 T N 6.786 121.341 114.554 0.000 0.000 2.780 127 T HA 0.407 4.757 4.350 0.000 0.000 0.294 127 T C -0.339 174.396 174.700 0.059 0.000 0.949 127 T CA -0.284 61.841 62.100 0.041 0.000 1.074 127 T CB 1.013 69.891 68.868 0.017 0.000 0.910 127 T HN 0.313 nan 8.240 nan 0.000 0.501 128 V N 3.675 123.655 119.914 0.111 0.000 2.656 128 V HA 0.523 4.643 4.120 0.000 0.000 0.307 128 V C 0.073 176.230 176.094 0.105 0.000 1.051 128 V CA -0.863 61.481 62.300 0.073 0.000 0.893 128 V CB 2.277 34.100 31.823 0.001 0.000 0.999 128 V HN 0.916 nan 8.190 nan 0.000 0.426 129 T N 5.754 120.357 114.554 0.083 0.000 2.815 129 T HA 0.517 4.867 4.350 0.000 0.000 0.289 129 T C -0.352 174.420 174.700 0.120 0.000 1.000 129 T CA -0.279 61.888 62.100 0.112 0.000 0.958 129 T CB 0.812 69.740 68.868 0.101 0.000 0.944 129 T HN 0.317 nan 8.240 nan 0.000 0.442 130 I N 3.627 124.267 120.570 0.117 0.000 2.281 130 I HA 0.473 4.643 4.170 0.000 0.000 0.293 130 I C 0.518 176.697 176.117 0.105 0.000 1.085 130 I CA 0.031 61.387 61.300 0.093 0.000 1.257 130 I CB 0.044 38.087 38.000 0.072 0.000 1.430 130 I HN 0.564 nan 8.210 nan 0.000 0.489 131 S N 3.429 119.199 115.700 0.117 0.000 2.547 131 S HA 0.393 4.863 4.470 0.000 0.000 0.270 131 S C 0.613 175.218 174.600 0.007 0.000 1.150 131 S CA -0.176 58.075 58.200 0.084 0.000 0.850 131 S CB 1.659 64.981 63.200 0.204 0.000 1.118 131 S HN 0.597 nan 8.310 nan 0.000 0.461 132 S N 1.281 116.934 115.700 -0.078 0.000 2.517 132 S HA 0.188 4.658 4.470 0.000 0.000 0.214 132 S C 0.706 175.170 174.600 -0.226 0.000 0.991 132 S CA 0.024 58.159 58.200 -0.109 0.000 0.906 132 S CB -0.427 62.722 63.200 -0.085 0.000 0.789 132 S HN 0.711 nan 8.310 nan 0.000 0.513 133 T N 3.553 117.862 114.554 -0.407 0.000 2.939 133 T HA 0.206 4.556 4.350 0.000 0.000 0.319 133 T C 0.169 174.417 174.700 -0.754 0.000 1.082 133 T CA 0.337 62.025 62.100 -0.688 0.000 1.133 133 T CB 0.547 68.729 68.868 -1.144 0.000 1.019 133 T HN 0.333 nan 8.240 nan 0.000 0.548 134 S N 1.529 116.940 115.700 -0.482 0.000 2.617 134 S HA 0.385 4.855 4.470 0.000 0.000 0.283 134 S C 0.501 175.033 174.600 -0.114 0.000 1.189 134 S CA -0.933 57.126 58.200 -0.237 0.000 1.036 134 S CB 1.112 64.244 63.200 -0.115 0.000 1.014 134 S HN 0.726 nan 8.310 nan 0.000 0.522 135 T N 3.524 118.134 114.554 0.093 0.000 2.940 135 T HA 0.281 4.631 4.350 0.000 0.000 0.309 135 T C 0.067 174.862 174.700 0.160 0.000 1.056 135 T CA 0.049 62.289 62.100 0.234 0.000 1.137 135 T CB -0.229 68.733 68.868 0.157 0.000 0.976 135 T HN 0.692 nan 8.240 nan 0.000 0.547 136 K N 0.501 121.049 120.400 0.246 0.000 2.578 136 K HA 0.598 4.918 4.320 0.000 0.000 0.269 136 K C -0.222 176.579 176.600 0.335 0.000 0.941 136 K CA -1.278 55.134 56.287 0.208 0.000 0.847 136 K CB 1.013 33.611 32.500 0.164 0.000 1.397 136 K HN 0.609 nan 8.250 nan 0.000 0.422 137 G N 1.767 110.717 108.800 0.249 0.000 2.606 137 G HA2 0.419 4.379 3.960 0.000 0.000 0.252 137 G HA3 0.419 4.379 3.960 0.000 0.000 0.252 137 G C -2.373 172.697 174.900 0.282 0.000 1.206 137 G CA -1.078 44.217 45.100 0.324 0.000 0.861 137 G HN 0.517 nan 8.290 nan 0.000 0.561 138 P HA 0.324 nan 4.420 nan 0.000 0.287 138 P C -0.613 176.664 177.300 -0.039 0.000 1.270 138 P CA -0.482 62.659 63.100 0.068 0.000 0.844 138 P CB 1.945 33.520 31.700 -0.209 0.000 1.068 139 S N 0.542 116.200 115.700 -0.069 0.000 2.541 139 S HA 0.399 4.869 4.470 0.000 0.000 0.283 139 S C -0.064 174.232 174.600 -0.507 0.000 1.196 139 S CA -0.563 57.451 58.200 -0.311 0.000 1.062 139 S CB 0.734 63.739 63.200 -0.324 0.000 1.009 139 S HN 0.216 nan 8.310 nan 0.000 0.502 140 V N 4.164 123.698 119.914 -0.633 0.000 2.350 140 V HA 0.467 4.587 4.120 0.000 0.000 0.285 140 V C -1.023 174.723 176.094 -0.581 0.000 1.014 140 V CA -0.512 61.501 62.300 -0.479 0.000 0.831 140 V CB 0.056 31.709 31.823 -0.283 0.000 1.000 140 V HN 0.740 nan 8.190 nan 0.000 0.433 141 F N 6.330 126.281 119.950 0.001 0.000 2.480 141 F HA 0.628 5.155 4.527 0.000 0.000 0.329 141 F C -2.024 173.789 175.800 0.022 0.000 1.091 141 F CA -2.675 55.332 58.000 0.013 0.000 0.972 141 F CB 2.090 41.104 39.000 0.022 0.000 1.150 141 F HN 0.283 nan 8.300 nan 0.000 0.467 142 P HA 0.227 nan 4.420 nan 0.000 0.284 142 P C -0.903 176.488 177.300 0.151 0.000 1.253 142 P CA -0.254 62.935 63.100 0.147 0.000 0.800 142 P CB 1.605 33.372 31.700 0.112 0.000 0.961 143 L N 2.262 123.578 121.223 0.155 0.000 2.494 143 L HA 0.417 4.757 4.340 0.000 0.000 0.251 143 L C 0.860 177.796 176.870 0.109 0.000 1.119 143 L CA -0.751 54.165 54.840 0.127 0.000 1.026 143 L CB 0.440 42.582 42.059 0.140 0.000 1.370 143 L HN 0.376 nan 8.230 nan 0.000 0.426 144 A N 2.897 125.769 122.820 0.087 0.000 2.388 144 A HA 0.607 4.927 4.320 0.000 0.000 0.257 144 A C -1.760 175.854 177.584 0.051 0.000 1.095 144 A CA -0.874 51.205 52.037 0.070 0.000 0.791 144 A CB -0.218 18.818 19.000 0.061 0.000 1.029 144 A HN 0.419 nan 8.150 nan 0.000 0.489 155 A N -1.064 121.740 122.820 -0.028 0.000 2.475 155 A HA 0.968 5.288 4.320 0.000 0.000 0.301 155 A C -0.322 177.240 177.584 -0.036 0.000 1.059 155 A CA 0.204 52.227 52.037 -0.023 0.000 0.710 155 A CB 1.257 20.246 19.000 -0.018 0.000 1.288 155 A HN 2.479 nan 8.150 nan 0.000 0.408 156 A N 1.185 123.991 122.820 -0.023 0.000 2.413 156 A HA 0.954 5.274 4.320 0.000 0.000 0.307 156 A C -0.605 176.975 177.584 -0.008 0.000 1.087 156 A CA -0.318 51.702 52.037 -0.029 0.000 0.750 156 A CB 0.987 19.982 19.000 -0.008 0.000 1.296 156 A HN 2.231 nan 8.150 nan 0.000 0.423 157 L N -1.618 119.595 121.223 -0.016 0.000 2.940 157 L HA 0.994 5.334 4.340 0.000 0.000 0.270 157 L C -0.221 176.698 176.870 0.082 0.000 1.030 157 L CA -0.336 54.532 54.840 0.047 0.000 0.928 157 L CB 1.313 43.410 42.059 0.063 0.000 1.506 157 L HN 1.678 nan 8.230 nan 0.000 0.405 158 G N -0.759 108.200 108.800 0.264 0.000 2.348 158 G HA2 0.522 4.482 3.960 0.000 0.000 0.296 158 G HA3 0.522 4.482 3.960 0.000 0.000 0.296 158 G C -1.978 173.196 174.900 0.456 0.000 1.258 158 G CA -0.120 45.302 45.100 0.538 0.000 0.868 158 G HN 0.843 nan 8.290 nan 0.000 0.488 159 c N -0.802 118.030 118.600 0.387 0.000 2.707 159 c HA 0.758 5.328 4.570 0.000 0.000 0.313 159 c C -0.509 173.676 174.090 0.158 0.000 1.209 159 c CA -0.485 55.943 56.329 0.164 0.000 1.635 159 c CB 1.169 43.654 42.510 -0.042 0.000 2.206 159 c HN 0.774 nan 8.230 nan 0.000 0.485 160 L N 3.245 124.557 121.223 0.149 0.000 2.387 160 L HA 0.485 4.825 4.340 0.000 0.000 0.259 160 L C -0.366 176.594 176.870 0.150 0.000 1.050 160 L CA 0.129 55.075 54.840 0.176 0.000 0.922 160 L CB 0.563 42.765 42.059 0.238 0.000 1.280 160 L HN 0.547 nan 8.230 nan 0.000 0.449 161 V N 4.237 124.189 119.914 0.064 0.000 2.416 161 V HA 0.047 4.167 4.120 0.000 0.000 0.267 161 V C 0.677 176.855 176.094 0.141 0.000 1.007 161 V CA 0.053 62.340 62.300 -0.023 0.000 1.102 161 V CB -0.319 31.392 31.823 -0.185 0.000 1.035 161 V HN 0.664 nan 8.190 nan 0.000 0.473 162 K N 3.661 124.174 120.400 0.188 0.000 2.095 162 K HA 0.279 4.600 4.320 0.000 0.000 0.252 162 K C 0.195 176.991 176.600 0.326 0.000 0.977 162 K CA -0.519 55.955 56.287 0.313 0.000 0.900 162 K CB 0.666 33.459 32.500 0.489 0.000 1.060 162 K HN 0.619 nan 8.250 nan 0.000 0.449 163 D N 2.619 123.192 120.400 0.287 0.000 3.126 163 D HA -0.259 4.381 4.640 0.000 0.000 0.197 163 D C -0.806 175.662 176.300 0.281 0.000 1.254 163 D CA 1.288 55.420 54.000 0.220 0.000 0.785 163 D CB -0.968 39.931 40.800 0.166 0.000 0.861 163 D HN 0.470 nan 8.370 nan 0.000 0.392 164 Y N -0.630 119.755 120.300 0.142 0.000 2.665 164 Y HA 0.803 5.353 4.550 0.000 0.000 0.336 164 Y C -1.160 174.947 175.900 0.346 0.000 1.085 164 Y CA -2.011 56.192 58.100 0.172 0.000 1.096 164 Y CB 1.530 39.935 38.460 -0.091 0.000 1.301 164 Y HN -0.005 nan 8.280 nan 0.000 0.493 165 F N 2.282 122.413 119.950 0.301 0.000 2.680 165 F HA 0.642 5.169 4.527 0.000 0.000 0.315 165 F C -3.350 172.705 175.800 0.425 0.000 1.099 165 F CA -1.690 56.444 58.000 0.224 0.000 1.033 165 F CB 2.103 41.108 39.000 0.009 0.000 1.285 165 F HN 0.509 nan 8.300 nan 0.000 0.457 166 P HA 0.325 nan 4.420 nan 0.000 0.309 166 P C -1.060 176.259 177.300 0.031 0.000 1.302 166 P CA -0.368 62.384 63.100 -0.580 0.000 0.835 166 P CB 1.680 32.761 31.700 -1.032 0.000 1.324 167 E N 0.412 120.521 120.200 -0.151 0.000 2.422 167 E HA 0.156 4.506 4.350 0.000 0.000 0.260 167 E C -1.615 174.984 176.600 -0.000 0.000 1.108 167 E CA -0.631 55.675 56.400 -0.156 0.000 0.943 167 E CB -0.302 29.153 29.700 -0.408 0.000 0.961 167 E HN 0.442 nan 8.360 nan 0.000 0.443 168 P HA 0.399 nan 4.420 nan 0.000 0.328 168 P C -1.078 176.277 177.300 0.092 0.000 1.288 168 P CA -0.581 62.541 63.100 0.037 0.000 0.786 168 P CB 1.313 33.014 31.700 0.002 0.000 1.388 169 V N -0.123 119.785 119.914 -0.010 0.000 2.671 169 V HA 0.322 4.442 4.120 0.000 0.000 0.292 169 V C -0.517 175.520 176.094 -0.094 0.000 1.115 169 V CA -0.279 61.949 62.300 -0.120 0.000 0.918 169 V CB 1.154 32.679 31.823 -0.497 0.000 1.036 169 V HN 0.882 nan 8.190 nan 0.000 0.445 170 T N 4.003 118.523 114.554 -0.057 0.000 2.907 170 T HA 0.730 5.080 4.350 0.000 0.000 0.298 170 T C -0.451 174.209 174.700 -0.067 0.000 1.017 170 T CA -0.456 61.620 62.100 -0.042 0.000 1.118 170 T CB 1.444 70.298 68.868 -0.022 0.000 0.948 170 T HN 0.876 nan 8.240 nan 0.000 0.531 171 V N 3.160 123.050 119.914 -0.039 0.000 2.612 171 V HA 0.639 4.759 4.120 0.000 0.000 0.301 171 V C -0.087 176.006 176.094 -0.001 0.000 1.059 171 V CA -0.796 61.468 62.300 -0.061 0.000 0.886 171 V CB 1.729 33.531 31.823 -0.035 0.000 1.007 171 V HN 1.322 nan 8.190 nan 0.000 0.426 172 S N 2.728 118.387 115.700 -0.068 0.000 2.667 172 S HA 0.880 5.350 4.470 0.000 0.000 0.292 172 S C -1.712 172.839 174.600 -0.082 0.000 1.126 172 S CA -0.812 57.413 58.200 0.041 0.000 0.881 172 S CB 2.156 65.373 63.200 0.029 0.000 1.132 172 S HN 0.488 nan 8.310 nan 0.000 0.492 173 W N 0.585 121.880 121.300 -0.007 0.000 2.736 173 W HA 0.562 5.222 4.660 0.000 0.000 0.335 173 W C -0.125 176.389 176.519 -0.007 0.000 1.059 173 W CA -0.491 56.850 57.345 -0.006 0.000 1.226 173 W CB 0.668 30.125 29.460 -0.004 0.000 1.416 173 W HN 0.790 nan 8.180 nan 0.000 0.505 174 N N 2.114 120.923 118.700 0.182 0.000 2.686 174 N HA -0.271 4.469 4.740 0.000 0.000 0.261 174 N C 0.704 176.255 175.510 0.068 0.000 1.001 174 N CA 1.675 54.791 53.050 0.110 0.000 0.764 174 N CB -1.186 37.381 38.487 0.133 0.000 0.898 174 N HN 0.669 nan 8.380 nan 0.000 0.544 175 S N -2.130 113.589 115.700 0.032 0.000 3.319 175 S HA -0.285 4.185 4.470 0.000 0.000 0.319 175 S C 1.328 175.948 174.600 0.033 0.000 1.236 175 S CA 2.350 60.561 58.200 0.018 0.000 0.964 175 S CB -1.228 61.978 63.200 0.011 0.000 1.040 175 S HN 1.709 nan 8.310 nan 0.000 0.620 176 G N -0.875 107.963 108.800 0.063 0.000 2.278 176 G HA2 -0.030 3.930 3.960 0.000 0.000 0.210 176 G HA3 -0.030 3.930 3.960 0.000 0.000 0.210 176 G C 1.162 176.101 174.900 0.064 0.000 1.000 176 G CA 0.983 46.121 45.100 0.064 0.000 0.635 176 G HN 1.720 nan 8.290 nan 0.000 0.495 177 A N 0.029 122.884 122.820 0.060 0.000 1.997 177 A HA 0.242 4.562 4.320 0.000 0.000 0.221 177 A C 1.374 178.986 177.584 0.047 0.000 1.172 177 A CA 1.577 53.642 52.037 0.047 0.000 0.645 177 A CB -0.188 18.839 19.000 0.046 0.000 0.813 177 A HN 0.851 nan 8.150 nan 0.000 0.454 178 L N -0.950 120.321 121.223 0.079 0.000 2.325 178 L HA 0.413 4.753 4.340 0.000 0.000 0.279 178 L C 1.313 178.201 176.870 0.030 0.000 1.054 178 L CA 0.348 55.216 54.840 0.047 0.000 0.804 178 L CB 1.881 43.979 42.059 0.066 0.000 1.200 178 L HN 0.570 nan 8.230 nan 0.000 0.436 179 T N -3.237 111.298 114.554 -0.032 0.000 3.792 179 T HA -0.020 4.330 4.350 0.000 0.000 0.290 179 T C 0.690 175.335 174.700 -0.093 0.000 0.946 179 T CA 0.060 62.137 62.100 -0.039 0.000 1.172 179 T CB -0.104 68.756 68.868 -0.013 0.000 1.095 179 T HN 0.334 nan 8.240 nan 0.000 0.453 180 S N 1.546 117.194 115.700 -0.087 0.000 2.670 180 S HA 0.400 4.870 4.470 0.000 0.000 0.308 180 S C 1.657 176.154 174.600 -0.172 0.000 1.232 180 S CA 1.303 59.439 58.200 -0.107 0.000 1.126 180 S CB -0.968 62.183 63.200 -0.081 0.000 0.897 180 S HN 1.862 nan 8.310 nan 0.000 0.508 181 G N 2.876 111.542 108.800 -0.222 0.000 2.195 181 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 181 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 181 G C 0.287 174.914 174.900 -0.455 0.000 0.984 181 G CA -0.003 44.897 45.100 -0.334 0.000 0.633 181 G HN 1.221 nan 8.290 nan 0.000 0.525 182 V N 1.533 121.235 119.914 -0.354 0.000 2.572 182 V HA 0.553 4.673 4.120 0.000 0.000 0.291 182 V C 0.154 176.152 176.094 -0.160 0.000 1.039 182 V CA -0.037 62.073 62.300 -0.317 0.000 1.055 182 V CB 0.672 32.352 31.823 -0.238 0.000 0.969 182 V HN 0.396 nan 8.190 nan 0.000 0.482 183 H N 3.503 122.490 119.070 -0.139 0.000 3.036 183 H HA 0.305 4.861 4.556 0.000 0.000 0.295 183 H C -0.545 174.677 175.328 -0.176 0.000 1.124 183 H CA -0.683 55.215 56.048 -0.250 0.000 1.507 183 H CB 1.202 30.733 29.762 -0.384 0.000 1.591 183 H HN 0.616 nan 8.280 nan 0.000 0.510 184 T N 4.833 119.397 114.554 0.016 0.000 2.875 184 T HA 0.133 4.483 4.350 0.000 0.000 0.307 184 T C 0.164 174.890 174.700 0.043 0.000 1.013 184 T CA -0.474 61.706 62.100 0.133 0.000 0.970 184 T CB -0.499 68.454 68.868 0.141 0.000 0.986 184 T HN 0.204 nan 8.240 nan 0.000 0.536 185 F N 4.430 124.423 119.950 0.071 0.000 2.490 185 F HA 0.302 4.829 4.527 0.000 0.000 0.336 185 F C -1.237 174.584 175.800 0.035 0.000 1.178 185 F CA -2.248 55.773 58.000 0.035 0.000 1.301 185 F CB -0.241 38.783 39.000 0.040 0.000 1.175 185 F HN 0.301 nan 8.300 nan 0.000 0.593 186 P HA 0.242 nan 4.420 nan 0.000 0.275 186 P C -0.859 176.514 177.300 0.122 0.000 1.227 186 P CA -0.364 62.803 63.100 0.112 0.000 0.781 186 P CB 0.896 32.638 31.700 0.070 0.000 0.906 187 A N 3.061 125.927 122.820 0.077 0.000 2.492 187 A HA 0.377 4.698 4.320 0.000 0.000 0.236 187 A C 0.444 178.085 177.584 0.095 0.000 1.078 187 A CA -0.068 52.025 52.037 0.094 0.000 0.773 187 A CB -0.203 18.807 19.000 0.016 0.000 1.023 187 A HN 0.509 nan 8.150 nan 0.000 0.504 188 V N -0.195 119.814 119.914 0.159 0.000 2.769 188 V HA 0.671 4.791 4.120 0.000 0.000 0.312 188 V C -0.231 176.012 176.094 0.248 0.000 1.061 188 V CA -0.938 61.460 62.300 0.163 0.000 0.931 188 V CB 1.502 33.390 31.823 0.108 0.000 1.010 188 V HN 0.863 nan 8.190 nan 0.000 0.433 189 L N 3.640 124.992 121.223 0.214 0.000 2.260 189 L HA 0.458 4.798 4.340 0.000 0.000 0.289 189 L C 0.447 177.338 176.870 0.034 0.000 1.057 189 L CA -0.070 54.841 54.840 0.118 0.000 0.811 189 L CB 1.008 43.131 42.059 0.106 0.000 1.184 189 L HN 0.864 nan 8.230 nan 0.000 0.429 190 Q N 1.788 121.581 119.800 -0.011 0.000 2.249 190 Q HA 0.098 4.438 4.340 0.000 0.000 0.226 190 Q C 1.002 176.985 176.000 -0.028 0.000 0.983 190 Q CA -0.226 55.573 55.803 -0.007 0.000 0.930 190 Q CB 1.356 30.094 28.738 -0.000 0.000 1.193 190 Q HN 0.717 nan 8.270 nan 0.000 0.508 191 S N 0.258 115.948 115.700 -0.016 0.000 2.383 191 S HA -0.165 4.305 4.470 0.000 0.000 0.229 191 S C 1.581 176.159 174.600 -0.037 0.000 1.030 191 S CA 1.902 60.090 58.200 -0.021 0.000 1.002 191 S CB -0.156 63.036 63.200 -0.013 0.000 0.829 191 S HN 0.602 nan 8.310 nan 0.000 0.467 192 S N 0.115 115.791 115.700 -0.040 0.000 2.419 192 S HA 0.085 4.555 4.470 0.000 0.000 0.235 192 S C 1.644 176.191 174.600 -0.089 0.000 1.019 192 S CA 1.078 59.246 58.200 -0.053 0.000 0.982 192 S CB -0.686 62.491 63.200 -0.038 0.000 0.789 192 S HN 1.098 nan 8.310 nan 0.000 0.490 193 G N 0.099 108.835 108.800 -0.107 0.000 2.176 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 193 G C -0.044 174.729 174.900 -0.211 0.000 0.986 193 G CA -0.011 44.999 45.100 -0.150 0.000 0.643 193 G HN 0.423 nan 8.290 nan 0.000 0.522 194 L N -0.572 120.537 121.223 -0.191 0.000 2.332 194 L HA 0.773 5.114 4.340 0.000 0.000 0.269 194 L C 0.623 177.301 176.870 -0.320 0.000 1.016 194 L CA -1.588 53.129 54.840 -0.206 0.000 0.809 194 L CB 0.881 42.905 42.059 -0.059 0.000 1.280 194 L HN 0.040 nan 8.230 nan 0.000 0.447 195 Y N -0.341 119.813 120.300 -0.244 0.000 2.480 195 Y HA 0.576 5.126 4.550 0.000 0.000 0.323 195 Y C 0.379 176.202 175.900 -0.128 0.000 1.267 195 Y CA -0.806 57.072 58.100 -0.368 0.000 1.336 195 Y CB 1.656 39.554 38.460 -0.937 0.000 1.361 195 Y HN 0.426 nan 8.280 nan 0.000 0.518 196 S N 1.277 117.147 115.700 0.284 0.000 2.561 196 S HA 0.546 5.017 4.470 0.000 0.000 0.292 196 S C -2.062 172.708 174.600 0.285 0.000 1.107 196 S CA -0.725 57.678 58.200 0.339 0.000 0.969 196 S CB -0.285 63.040 63.200 0.209 0.000 1.150 196 S HN 0.654 nan 8.310 nan 0.000 0.451 197 L N 2.506 123.904 121.223 0.292 0.000 2.309 197 L HA 1.065 5.405 4.340 0.000 0.000 0.261 197 L C -0.446 176.520 176.870 0.161 0.000 1.021 197 L CA -0.546 54.414 54.840 0.200 0.000 0.823 197 L CB 1.868 44.045 42.059 0.198 0.000 1.366 197 L HN 0.563 nan 8.230 nan 0.000 0.423 198 S N -0.065 115.733 115.700 0.164 0.000 2.502 198 S HA 0.759 5.229 4.470 0.000 0.000 0.304 198 S C -0.493 174.306 174.600 0.331 0.000 1.097 198 S CA -0.465 57.841 58.200 0.177 0.000 1.045 198 S CB 1.371 64.606 63.200 0.058 0.000 1.019 198 S HN 0.933 nan 8.310 nan 0.000 0.481 199 S N 2.600 118.507 115.700 0.345 0.000 2.594 199 S HA 0.599 5.069 4.470 0.000 0.000 0.322 199 S C -0.081 174.831 174.600 0.519 0.000 1.085 199 S CA -0.569 57.907 58.200 0.459 0.000 1.116 199 S CB -0.182 63.292 63.200 0.456 0.000 0.979 199 S HN 1.187 nan 8.310 nan 0.000 0.465 200 V N 2.955 123.104 119.914 0.392 0.000 3.211 200 V HA 0.960 5.080 4.120 0.000 0.000 0.319 200 V C -0.206 175.787 176.094 -0.167 0.000 1.096 200 V CA -0.661 61.747 62.300 0.179 0.000 1.029 200 V CB 1.586 33.549 31.823 0.234 0.000 1.137 200 V HN 0.635 nan 8.190 nan 0.000 0.453 201 V N 0.837 120.548 119.914 -0.338 0.000 2.737 201 V HA 0.551 4.671 4.120 0.000 0.000 0.298 201 V C -0.467 175.438 176.094 -0.316 0.000 1.163 201 V CA 0.455 62.449 62.300 -0.510 0.000 0.925 201 V CB 1.992 33.210 31.823 -1.008 0.000 1.037 201 V HN 1.396 nan 8.190 nan 0.000 0.433 202 T N 6.333 120.732 114.554 -0.260 0.000 2.749 202 T HA 0.745 5.095 4.350 0.000 0.000 0.287 202 T C -0.589 174.016 174.700 -0.158 0.000 0.970 202 T CA 0.259 62.257 62.100 -0.170 0.000 0.980 202 T CB 0.709 69.493 68.868 -0.140 0.000 0.924 202 T HN 1.564 nan 8.240 nan 0.000 0.456 203 V N 3.082 122.926 119.914 -0.117 0.000 3.160 203 V HA 0.792 4.912 4.120 0.000 0.000 0.310 203 V C -3.018 173.040 176.094 -0.059 0.000 1.181 203 V CA -3.140 59.105 62.300 -0.093 0.000 1.047 203 V CB 1.350 33.117 31.823 -0.094 0.000 1.068 203 V HN 0.561 nan 8.190 nan 0.000 0.441 204 P HA 0.110 nan 4.420 nan 0.000 0.261 204 P C 0.994 178.280 177.300 -0.023 0.000 1.183 204 P CA 0.727 63.808 63.100 -0.031 0.000 0.761 204 P CB 0.925 32.609 31.700 -0.027 0.000 0.785 205 S N 3.030 118.719 115.700 -0.018 0.000 2.400 205 S HA -0.166 4.304 4.470 0.000 0.000 0.232 205 S C 1.800 176.396 174.600 -0.007 0.000 1.025 205 S CA 2.047 60.240 58.200 -0.011 0.000 0.993 205 S CB -0.648 62.547 63.200 -0.009 0.000 0.808 205 S HN 0.571 nan 8.310 nan 0.000 0.478 206 S N -0.248 115.447 115.700 -0.008 0.000 2.489 206 S HA 0.078 4.548 4.470 0.000 0.000 0.228 206 S C 1.817 176.415 174.600 -0.005 0.000 0.995 206 S CA 1.026 59.223 58.200 -0.005 0.000 0.934 206 S CB -0.483 62.714 63.200 -0.006 0.000 0.771 206 S HN 0.443 nan 8.310 nan 0.000 0.522 207 S N 0.654 116.349 115.700 -0.008 0.000 2.522 207 S HA 0.248 4.719 4.470 0.000 0.000 0.227 207 S C 0.806 175.405 174.600 -0.001 0.000 0.986 207 S CA -0.274 57.922 58.200 -0.007 0.000 0.929 207 S CB -0.751 62.440 63.200 -0.016 0.000 0.769 207 S HN 0.513 nan 8.310 nan 0.000 0.529 215 c N 2.924 121.097 118.600 -0.711 0.000 2.347 215 c HA 0.705 5.275 4.570 0.000 0.000 0.353 215 c C 0.316 174.056 174.090 -0.584 0.000 1.273 215 c CA -0.903 54.718 56.329 -1.182 0.000 1.861 215 c CB -0.682 40.941 42.510 -1.478 0.000 2.420 215 c HN 0.816 nan 8.230 nan 0.000 0.542 216 N N 3.448 121.872 118.700 -0.460 0.000 2.719 216 N HA 0.265 5.005 4.740 0.000 0.000 0.243 216 N C -0.272 175.100 175.510 -0.230 0.000 1.104 216 N CA -0.027 52.871 53.050 -0.255 0.000 0.981 216 N CB 1.206 39.600 38.487 -0.155 0.000 1.290 216 N HN 0.656 nan 8.380 nan 0.000 0.513 217 V N 1.962 121.740 119.914 -0.226 0.000 2.607 217 V HA 0.324 4.444 4.120 0.000 0.000 0.289 217 V C 0.500 176.513 176.094 -0.135 0.000 1.053 217 V CA -0.717 61.467 62.300 -0.194 0.000 0.996 217 V CB 1.294 32.986 31.823 -0.217 0.000 0.995 217 V HN 0.629 nan 8.190 nan 0.000 0.476 218 N N 1.249 119.883 118.700 -0.111 0.000 2.478 218 N HA 0.293 5.033 4.740 0.000 0.000 0.291 218 N C -1.336 174.176 175.510 0.003 0.000 1.090 218 N CA -0.603 52.417 53.050 -0.050 0.000 0.911 218 N CB 1.227 39.690 38.487 -0.039 0.000 1.546 218 N HN 0.953 nan 8.380 nan 0.000 0.500 219 H N 4.335 123.351 119.070 -0.091 0.000 2.691 219 H HA 0.202 4.758 4.556 0.000 0.000 0.281 219 H C 0.551 175.871 175.328 -0.013 0.000 1.121 219 H CA -0.818 55.195 56.048 -0.059 0.000 1.254 219 H CB 0.792 30.527 29.762 -0.045 0.000 1.390 219 H HN 0.499 nan 8.280 nan 0.000 0.491 220 K N 4.232 124.674 120.400 0.070 0.000 2.000 220 K HA -0.119 4.201 4.320 0.000 0.000 0.218 220 K C -0.863 175.671 176.600 -0.110 0.000 1.053 220 K CA 1.333 57.609 56.287 -0.019 0.000 0.946 220 K CB -1.442 31.066 32.500 0.013 0.000 0.723 220 K HN 0.583 nan 8.250 nan 0.000 0.446 221 P HA -0.140 nan 4.420 nan 0.000 0.213 221 P C 1.168 178.338 177.300 -0.217 0.000 1.170 221 P CA 2.030 65.016 63.100 -0.189 0.000 0.902 221 P CB -0.222 31.372 31.700 -0.176 0.000 0.789 222 S N -1.738 113.715 115.700 -0.410 0.000 2.701 222 S HA 0.024 4.494 4.470 0.000 0.000 0.220 222 S C 0.776 175.312 174.600 -0.108 0.000 0.954 222 S CA -0.093 57.983 58.200 -0.207 0.000 0.936 222 S CB -1.768 61.338 63.200 -0.156 0.000 0.777 222 S HN 0.218 nan 8.310 nan 0.000 0.518 223 N N 0.879 119.516 118.700 -0.106 0.000 2.686 223 N HA -0.133 4.607 4.740 0.000 0.000 0.249 223 N C -1.080 174.416 175.510 -0.023 0.000 1.082 223 N CA 0.877 53.898 53.050 -0.049 0.000 0.725 223 N CB -1.268 37.198 38.487 -0.034 0.000 1.009 223 N HN 0.453 nan 8.380 nan 0.000 0.545 224 T N 1.281 115.833 114.554 -0.003 0.000 2.794 224 T HA 0.229 4.579 4.350 0.000 0.000 0.304 224 T C 0.191 174.899 174.700 0.013 0.000 0.973 224 T CA -0.131 61.984 62.100 0.025 0.000 0.972 224 T CB 0.780 69.698 68.868 0.083 0.000 0.952 224 T HN 0.068 nan 8.240 nan 0.000 0.509 225 K N 2.513 122.903 120.400 -0.017 0.000 2.274 225 K HA 0.677 4.997 4.320 0.000 0.000 0.262 225 K C -1.018 175.548 176.600 -0.057 0.000 0.961 225 K CA -0.808 55.456 56.287 -0.037 0.000 0.833 225 K CB 2.016 34.495 32.500 -0.034 0.000 1.102 225 K HN 0.251 nan 8.250 nan 0.000 0.436 226 V N 2.469 122.332 119.914 -0.085 0.000 2.623 226 V HA 0.170 4.290 4.120 0.000 0.000 0.304 226 V C -1.320 174.695 176.094 -0.131 0.000 1.054 226 V CA -0.940 61.298 62.300 -0.104 0.000 0.882 226 V CB 1.990 33.739 31.823 -0.122 0.000 1.002 226 V HN 0.717 nan 8.190 nan 0.000 0.424 227 D N 3.343 123.674 120.400 -0.116 0.000 2.460 227 D HA 0.307 4.947 4.640 0.000 0.000 0.268 227 D C -0.056 176.170 176.300 -0.124 0.000 1.153 227 D CA -0.183 53.737 54.000 -0.132 0.000 0.929 227 D CB 0.927 41.668 40.800 -0.098 0.000 1.015 227 D HN 0.399 nan 8.370 nan 0.000 0.502 228 K N 1.116 121.424 120.400 -0.154 0.000 2.098 228 K HA 0.505 4.825 4.320 0.000 0.000 0.257 228 K C 0.050 176.586 176.600 -0.107 0.000 0.999 228 K CA -0.751 55.464 56.287 -0.120 0.000 0.924 228 K CB 1.134 33.557 32.500 -0.128 0.000 1.028 228 K HN 0.114 nan 8.250 nan 0.000 0.466 229 R N 1.142 121.612 120.500 -0.051 0.000 2.720 229 R HA 0.422 4.762 4.340 0.000 0.000 0.272 229 R C -1.627 174.688 176.300 0.024 0.000 0.991 229 R CA -0.576 55.519 56.100 -0.009 0.000 1.010 229 R CB 1.560 31.863 30.300 0.006 0.000 1.141 229 R HN 0.309 nan 8.270 nan 0.000 0.494 230 V N 3.609 123.567 119.914 0.072 0.000 2.409 230 V HA 0.414 4.534 4.120 0.000 0.000 0.290 230 V C -0.416 175.732 176.094 0.089 0.000 1.017 230 V CA -0.773 61.588 62.300 0.102 0.000 0.841 230 V CB 1.244 33.176 31.823 0.181 0.000 1.003 230 V HN 0.776 nan 8.190 nan 0.000 0.426 231 E N 0.000 120.241 120.200 0.068 0.000 2.725 231 E HA 0.000 4.350 4.350 0.000 0.000 0.291 231 E CA 0.000 56.432 56.400 0.054 0.000 0.976 231 E CB 0.000 29.725 29.700 0.042 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440