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 2f5b_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGVGWIR QPPGKALEWL DATA SEQUENCE AIIYSDDDKR YSPSLNTRLT ITKDTSKNQV VLVMTRVSPV DTATYFcAHR DATA SEQUENCE RGPTTLFGVP IARGPVNAMD VWGQGITVTI SSTSTKGPSV FPLAPSSXXX DATA SEQUENCE AGGAAALGcL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV DATA SEQUENCE VTVPSSSLGT QTYTcNVNHK PSNTKVDKRV EPKSC 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 0.000 176.322 176.300 0.037 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.313 30.300 0.022 0.000 0.687 2 I N 3.317 123.906 120.570 0.033 0.000 2.392 2 I HA 0.409 4.580 4.170 0.001 0.000 0.295 2 I C 0.065 176.233 176.117 0.085 0.000 0.985 2 I CA -0.534 60.810 61.300 0.074 0.000 1.221 2 I CB 2.092 40.081 38.000 -0.018 0.000 1.366 2 I HN 0.732 nan 8.210 nan 0.000 0.467 3 T N 4.198 118.828 114.554 0.125 0.000 2.916 3 T HA 0.795 5.146 4.350 0.001 0.000 0.305 3 T C -0.950 173.848 174.700 0.163 0.000 1.119 3 T CA -0.775 61.395 62.100 0.116 0.000 1.008 3 T CB 1.832 70.747 68.868 0.078 0.000 1.129 3 T HN 0.264 nan 8.240 nan 0.000 0.480 4 L N 1.164 122.479 121.223 0.152 0.000 2.393 4 L HA 0.805 5.146 4.340 0.001 0.000 0.260 4 L C -0.481 176.459 176.870 0.116 0.000 1.002 4 L CA -0.793 54.145 54.840 0.162 0.000 0.818 4 L CB 2.456 44.604 42.059 0.148 0.000 1.369 4 L HN 0.879 nan 8.230 nan 0.000 0.412 5 K N 1.193 121.652 120.400 0.099 0.000 2.553 5 K HA 0.559 4.880 4.320 0.001 0.000 0.250 5 K C -1.435 175.226 176.600 0.101 0.000 0.953 5 K CA -0.607 55.736 56.287 0.093 0.000 0.800 5 K CB 1.785 34.329 32.500 0.073 0.000 1.243 5 K HN 0.578 nan 8.250 nan 0.000 0.435 6 E N 1.184 121.460 120.200 0.127 0.000 2.301 6 E HA 0.304 4.655 4.350 0.001 0.000 0.275 6 E C -0.889 175.806 176.600 0.159 0.000 1.030 6 E CA -0.343 56.176 56.400 0.198 0.000 0.852 6 E CB 1.630 31.491 29.700 0.268 0.000 1.060 6 E HN 0.558 nan 8.360 nan 0.000 0.401 7 S N 0.508 116.306 115.700 0.164 0.000 2.569 7 S HA 0.948 5.419 4.470 0.001 0.000 0.280 7 S C -0.020 174.619 174.600 0.064 0.000 1.111 7 S CA -0.329 57.926 58.200 0.092 0.000 0.887 7 S CB 2.111 65.349 63.200 0.064 0.000 1.095 7 S HN 0.807 nan 8.310 nan 0.000 0.476 8 G N 0.592 109.407 108.800 0.026 0.000 2.343 8 G HA2 0.477 4.438 3.960 0.001 0.000 0.289 8 G HA3 0.477 4.438 3.960 0.001 0.000 0.289 8 G C -3.610 171.280 174.900 -0.017 0.000 1.295 8 G CA -0.806 44.285 45.100 -0.014 0.000 0.869 8 G HN 0.725 nan 8.290 nan 0.000 0.522 9 P HA 0.301 nan 4.420 nan 0.000 0.276 9 P C -1.766 175.528 177.300 -0.010 0.000 1.243 9 P CA -1.310 61.778 63.100 -0.020 0.000 0.768 9 P CB 1.354 33.036 31.700 -0.031 0.000 0.856 10 P HA -0.016 nan 4.420 nan 0.000 0.225 10 P C -0.267 177.064 177.300 0.051 0.000 1.156 10 P CA 1.003 64.120 63.100 0.028 0.000 0.787 10 P CB 0.438 32.154 31.700 0.027 0.000 0.802 11 L N -0.682 120.577 121.223 0.060 0.000 2.408 11 L HA 0.464 4.805 4.340 0.001 0.000 0.268 11 L C -0.331 176.579 176.870 0.067 0.000 0.986 11 L CA -0.794 54.110 54.840 0.106 0.000 0.820 11 L CB 2.462 44.628 42.059 0.178 0.000 1.303 11 L HN -0.349 nan 8.230 nan 0.000 0.411 12 V N 1.630 121.580 119.914 0.059 0.000 2.971 12 V HA 0.509 4.629 4.120 0.001 0.000 0.309 12 V C -0.436 175.667 176.094 0.015 0.000 1.130 12 V CA -1.119 61.191 62.300 0.016 0.000 0.964 12 V CB 2.591 34.400 31.823 -0.023 0.000 1.029 12 V HN 0.623 nan 8.190 nan 0.000 0.427 13 K N 3.129 123.524 120.400 -0.008 0.000 2.098 13 K HA 0.499 4.820 4.320 0.001 0.000 0.261 13 K C -2.662 173.921 176.600 -0.029 0.000 0.987 13 K CA -1.682 54.590 56.287 -0.026 0.000 0.916 13 K CB 1.015 33.492 32.500 -0.038 0.000 1.039 13 K HN 0.347 nan 8.250 nan 0.000 0.455 14 P HA -0.132 nan 4.420 nan 0.000 0.266 14 P C 0.200 177.480 177.300 -0.032 0.000 1.193 14 P CA 0.922 64.004 63.100 -0.031 0.000 0.770 14 P CB 0.449 32.127 31.700 -0.037 0.000 0.836 15 T N -1.875 112.661 114.554 -0.030 0.000 7.776 15 T HA -0.262 4.089 4.350 0.001 0.000 0.302 15 T C 0.374 175.054 174.700 -0.034 0.000 2.093 15 T CA 1.004 63.086 62.100 -0.030 0.000 3.360 15 T CB -2.168 66.683 68.868 -0.029 0.000 1.793 15 T HN 0.525 nan 8.240 nan 0.000 1.076 16 Q N 1.154 120.933 119.800 -0.036 0.000 2.407 16 Q HA 0.570 4.910 4.340 0.001 0.000 0.214 16 Q C -0.104 175.866 176.000 -0.050 0.000 1.043 16 Q CA -0.037 55.743 55.803 -0.039 0.000 0.983 16 Q CB 0.725 29.441 28.738 -0.037 0.000 1.211 16 Q HN 0.438 nan 8.270 nan 0.000 0.564 17 T N 1.499 116.020 114.554 -0.056 0.000 2.795 17 T HA 0.421 4.772 4.350 0.001 0.000 0.282 17 T C -1.045 173.601 174.700 -0.090 0.000 0.980 17 T CA -0.544 61.513 62.100 -0.072 0.000 1.012 17 T CB 0.577 69.405 68.868 -0.066 0.000 0.936 17 T HN 0.237 nan 8.240 nan 0.000 0.457 18 L N 3.799 124.948 121.223 -0.123 0.000 2.296 18 L HA 0.605 4.946 4.340 0.001 0.000 0.286 18 L C -0.358 176.393 176.870 -0.199 0.000 1.023 18 L CA 0.094 54.834 54.840 -0.167 0.000 0.812 18 L CB 1.468 43.392 42.059 -0.225 0.000 1.223 18 L HN 0.557 nan 8.230 nan 0.000 0.421 19 T N 6.629 121.075 114.554 -0.179 0.000 2.791 19 T HA 0.555 4.906 4.350 0.001 0.000 0.288 19 T C -0.378 174.201 174.700 -0.202 0.000 0.999 19 T CA -0.292 61.699 62.100 -0.181 0.000 0.952 19 T CB 0.567 69.368 68.868 -0.112 0.000 0.938 19 T HN 0.424 nan 8.240 nan 0.000 0.444 20 L N 2.954 123.992 121.223 -0.307 0.000 2.325 20 L HA 0.630 4.970 4.340 0.001 0.000 0.278 20 L C 0.228 177.036 176.870 -0.103 0.000 1.023 20 L CA -0.804 53.864 54.840 -0.285 0.000 0.811 20 L CB 1.870 43.553 42.059 -0.626 0.000 1.249 20 L HN 0.529 nan 8.230 nan 0.000 0.431 21 T N 0.849 115.484 114.554 0.136 0.000 2.841 21 T HA 0.263 4.613 4.350 0.001 0.000 0.283 21 T C -0.915 174.030 174.700 0.408 0.000 1.000 21 T CA -0.361 61.890 62.100 0.251 0.000 0.977 21 T CB 1.679 70.615 68.868 0.113 0.000 0.979 21 T HN 0.619 nan 8.240 nan 0.000 0.446 22 c N 3.668 122.526 118.600 0.430 0.000 2.281 22 c HA 0.707 5.278 4.570 0.001 0.000 0.323 22 c C 0.084 174.273 174.090 0.165 0.000 1.270 22 c CA -0.364 56.112 56.329 0.244 0.000 1.559 22 c CB -0.984 41.568 42.510 0.069 0.000 2.239 22 c HN 0.883 nan 8.230 nan 0.000 0.488 23 S N 5.584 121.328 115.700 0.073 0.000 2.451 23 S HA 0.832 5.303 4.470 0.001 0.000 0.301 23 S C -0.674 173.905 174.600 -0.035 0.000 1.116 23 S CA -0.381 57.763 58.200 -0.094 0.000 1.093 23 S CB 0.760 63.911 63.200 -0.082 0.000 1.017 23 S HN 0.734 nan 8.310 nan 0.000 0.482 24 F N -0.191 119.688 119.950 -0.118 0.000 2.629 24 F HA 0.924 5.452 4.527 0.001 0.000 0.316 24 F C -0.244 175.384 175.800 -0.287 0.000 1.081 24 F CA -1.133 56.754 58.000 -0.188 0.000 0.954 24 F CB 1.151 39.995 39.000 -0.260 0.000 1.337 24 F HN 0.506 nan 8.300 nan 0.000 0.474 25 S N -0.981 114.725 115.700 0.010 0.000 2.579 25 S HA 0.733 5.204 4.470 0.001 0.000 0.272 25 S C -0.011 174.583 174.600 -0.009 0.000 1.141 25 S CA -0.390 57.774 58.200 -0.061 0.000 0.843 25 S CB 1.189 64.362 63.200 -0.045 0.000 1.122 25 S HN 2.451 nan 8.310 nan 0.000 0.468 26 G N 0.164 108.963 108.800 -0.002 0.000 2.195 26 G HA2 -0.027 3.934 3.960 0.001 0.000 0.224 26 G HA3 -0.027 3.934 3.960 0.001 0.000 0.224 26 G C -0.199 174.808 174.900 0.179 0.000 0.990 26 G CA 0.376 45.524 45.100 0.080 0.000 0.639 26 G HN 2.048 nan 8.290 nan 0.000 0.514 27 F N -0.921 119.070 119.950 0.067 0.000 2.741 27 F HA 0.841 5.368 4.527 0.001 0.000 0.311 27 F C -0.646 175.257 175.800 0.172 0.000 1.149 27 F CA -0.842 57.188 58.000 0.051 0.000 0.930 27 F CB 1.116 40.076 39.000 -0.066 0.000 1.312 27 F HN 0.497 nan 8.300 nan 0.000 0.450 28 S N 0.920 116.813 115.700 0.321 0.000 2.566 28 S HA 0.607 5.078 4.470 0.001 0.000 0.298 28 S C -0.693 174.114 174.600 0.345 0.000 1.083 28 S CA -0.543 57.814 58.200 0.263 0.000 0.978 28 S CB 1.581 64.885 63.200 0.174 0.000 1.073 28 S HN 0.816 nan 8.310 nan 0.000 0.491 29 L N 4.219 125.633 121.223 0.318 0.000 2.718 29 L HA 0.345 4.685 4.340 0.001 0.000 0.242 29 L C 1.373 178.350 176.870 0.178 0.000 1.203 29 L CA 0.723 55.713 54.840 0.250 0.000 1.011 29 L CB -0.724 41.503 42.059 0.281 0.000 1.250 29 L HN 0.819 nan 8.230 nan 0.000 0.437 30 S N -4.407 111.396 115.700 0.171 0.000 2.733 30 S HA 0.253 4.723 4.470 0.001 0.000 0.247 30 S C 0.296 174.985 174.600 0.149 0.000 1.043 30 S CA -0.646 57.637 58.200 0.138 0.000 1.066 30 S CB 0.257 63.527 63.200 0.117 0.000 1.045 30 S HN 0.210 nan 8.310 nan 0.000 0.586 31 D N 2.403 122.904 120.400 0.167 0.000 2.345 31 D HA 0.241 4.881 4.640 0.001 0.000 0.247 31 D C -0.368 176.029 176.300 0.161 0.000 1.108 31 D CA -0.343 53.761 54.000 0.174 0.000 0.894 31 D CB 0.384 41.297 40.800 0.187 0.000 1.203 31 D HN 0.283 nan 8.370 nan 0.000 0.430 32 F N 1.512 121.495 119.950 0.055 0.000 2.593 32 F HA 0.201 4.729 4.527 0.001 0.000 0.393 32 F C 1.648 177.463 175.800 0.026 0.000 1.037 32 F CA 0.925 58.946 58.000 0.036 0.000 1.195 32 F CB 0.083 39.097 39.000 0.023 0.000 1.034 32 F HN 0.589 nan 8.300 nan 0.000 0.552 33 G N 3.776 112.051 108.800 -0.875 0.000 2.196 33 G HA2 -0.280 3.681 3.960 0.001 0.000 0.268 33 G HA3 -0.280 3.681 3.960 0.001 0.000 0.268 33 G C 0.190 174.944 174.900 -0.245 0.000 0.975 33 G CA 0.274 44.950 45.100 -0.706 0.000 0.648 33 G HN 0.786 nan 8.290 nan 0.000 0.538 34 V N 0.676 120.495 119.914 -0.158 0.000 2.763 34 V HA 0.533 4.654 4.120 0.001 0.000 0.306 34 V C 1.183 177.186 176.094 -0.152 0.000 1.059 34 V CA 0.793 62.983 62.300 -0.182 0.000 1.138 34 V CB 1.322 33.070 31.823 -0.125 0.000 0.940 34 V HN 0.885 nan 8.190 nan 0.000 0.489 35 G N 2.679 111.257 108.800 -0.369 0.000 2.605 35 G HA2 0.657 4.618 3.960 0.001 0.000 0.296 35 G HA3 0.657 4.618 3.960 0.001 0.000 0.296 35 G C -1.661 172.913 174.900 -0.544 0.000 1.304 35 G CA -0.536 44.260 45.100 -0.507 0.000 0.941 35 G HN 0.573 nan 8.290 nan 0.000 0.475 36 V N 0.282 119.916 119.914 -0.466 0.000 2.525 36 V HA 0.794 4.915 4.120 0.001 0.000 0.299 36 V C 0.534 176.394 176.094 -0.389 0.000 1.034 36 V CA -0.147 61.915 62.300 -0.397 0.000 0.863 36 V CB 1.476 33.149 31.823 -0.251 0.000 0.999 36 V HN 1.132 nan 8.190 nan 0.000 0.423 37 G N 2.671 111.208 108.800 -0.438 0.000 2.568 37 G HA2 0.699 4.660 3.960 0.001 0.000 0.313 37 G HA3 0.699 4.660 3.960 0.001 0.000 0.313 37 G C -2.111 172.505 174.900 -0.474 0.000 1.227 37 G CA -0.655 44.221 45.100 -0.373 0.000 0.979 37 G HN 0.546 nan 8.290 nan 0.000 0.486 38 W N -0.165 120.936 121.300 -0.332 0.000 2.656 38 W HA 0.671 5.332 4.660 0.001 0.000 0.327 38 W C -0.863 175.529 176.519 -0.211 0.000 1.041 38 W CA -0.447 56.783 57.345 -0.192 0.000 1.229 38 W CB 2.189 31.581 29.460 -0.114 0.000 1.397 38 W HN 0.194 nan 8.180 nan 0.000 0.479 39 I N 3.854 124.549 120.570 0.208 0.000 2.582 39 I HA 0.473 4.644 4.170 0.001 0.000 0.292 39 I C -0.021 176.303 176.117 0.346 0.000 1.066 39 I CA -1.146 60.303 61.300 0.248 0.000 1.053 39 I CB 1.726 39.927 38.000 0.335 0.000 1.241 39 I HN 0.374 nan 8.210 nan 0.000 0.421 40 R N 4.644 125.232 120.500 0.147 0.000 2.828 40 R HA 0.763 5.103 4.340 0.001 0.000 0.264 40 R C -1.106 175.215 176.300 0.035 0.000 1.022 40 R CA -0.790 55.225 56.100 -0.141 0.000 1.021 40 R CB 1.882 31.858 30.300 -0.541 0.000 1.163 40 R HN 0.690 nan 8.270 nan 0.000 0.494 41 Q N 2.015 121.785 119.800 -0.050 0.000 2.483 41 Q HA 0.344 4.685 4.340 0.001 0.000 0.245 41 Q C -2.562 173.437 176.000 -0.002 0.000 0.902 41 Q CA -2.046 53.799 55.803 0.070 0.000 0.767 41 Q CB 2.390 31.285 28.738 0.261 0.000 1.341 41 Q HN 0.489 nan 8.270 nan 0.000 0.453 42 P HA 0.119 nan 4.420 nan 0.000 0.271 42 P C -2.567 174.757 177.300 0.040 0.000 1.218 42 P CA -1.087 62.020 63.100 0.012 0.000 0.780 42 P CB -0.001 31.711 31.700 0.020 0.000 0.901 43 P HA -0.129 nan 4.420 nan 0.000 0.259 43 P C 1.052 178.387 177.300 0.058 0.000 1.163 43 P CA 1.388 64.525 63.100 0.062 0.000 0.760 43 P CB -0.400 31.346 31.700 0.077 0.000 0.762 44 G N 2.446 111.281 108.800 0.057 0.000 2.196 44 G HA2 -0.281 3.680 3.960 0.001 0.000 0.268 44 G HA3 -0.281 3.680 3.960 0.001 0.000 0.268 44 G C 0.226 175.152 174.900 0.044 0.000 0.975 44 G CA 0.533 45.662 45.100 0.049 0.000 0.648 44 G HN 0.584 nan 8.290 nan 0.000 0.538 45 K N -0.118 120.310 120.400 0.048 0.000 2.393 45 K HA 0.810 5.130 4.320 0.001 0.000 0.241 45 K C 0.718 177.348 176.600 0.050 0.000 1.055 45 K CA -0.379 55.934 56.287 0.044 0.000 0.951 45 K CB 1.240 33.766 32.500 0.043 0.000 1.285 45 K HN 0.401 nan 8.250 nan 0.000 0.500 46 A N 0.753 123.602 122.820 0.049 0.000 2.272 46 A HA 0.361 4.682 4.320 0.001 0.000 0.275 46 A C -0.167 177.465 177.584 0.081 0.000 1.096 46 A CA -0.507 51.563 52.037 0.054 0.000 0.822 46 A CB -0.040 18.988 19.000 0.048 0.000 1.088 46 A HN 0.557 nan 8.150 nan 0.000 0.495 47 L N 0.603 121.882 121.223 0.094 0.000 2.426 47 L HA 0.277 4.617 4.340 0.001 0.000 0.271 47 L C 0.646 177.616 176.870 0.166 0.000 1.169 47 L CA 0.284 55.215 54.840 0.152 0.000 0.836 47 L CB 0.476 42.632 42.059 0.161 0.000 1.112 47 L HN 0.848 nan 8.230 nan 0.000 0.465 48 E N 2.748 123.060 120.200 0.186 0.000 2.218 48 E HA 0.125 4.476 4.350 0.001 0.000 0.263 48 E C -1.485 175.266 176.600 0.253 0.000 0.879 48 E CA -0.818 55.698 56.400 0.193 0.000 0.762 48 E CB 1.084 30.859 29.700 0.124 0.000 1.166 48 E HN 0.471 nan 8.360 nan 0.000 0.415 49 W N 6.352 127.715 121.300 0.105 0.000 2.253 49 W HA 0.168 4.828 4.660 0.001 0.000 0.322 49 W C -0.289 176.298 176.519 0.113 0.000 1.342 49 W CA 0.060 57.467 57.345 0.103 0.000 1.218 49 W CB 0.573 30.076 29.460 0.073 0.000 1.205 49 W HN 0.695 nan 8.180 nan 0.000 0.551 50 L N 4.396 125.343 121.223 -0.460 0.000 2.435 50 L HA 0.562 4.903 4.340 0.001 0.000 0.195 50 L C 0.880 177.311 176.870 -0.732 0.000 1.072 50 L CA 0.347 54.970 54.840 -0.361 0.000 0.833 50 L CB -0.633 41.369 42.059 -0.095 0.000 1.081 50 L HN 0.496 nan 8.230 nan 0.000 0.485 51 A N -0.422 121.748 122.820 -1.083 0.000 2.566 51 A HA 0.706 5.027 4.320 0.001 0.000 0.290 51 A C -1.932 175.239 177.584 -0.689 0.000 1.071 51 A CA -0.315 51.170 52.037 -0.920 0.000 0.658 51 A CB 1.719 20.489 19.000 -0.383 0.000 1.285 51 A HN 0.027 nan 8.150 nan 0.000 0.427 52 I N 0.033 120.352 120.570 -0.418 0.000 2.841 52 I HA 0.729 4.900 4.170 0.001 0.000 0.298 52 I C -1.914 173.986 176.117 -0.361 0.000 1.304 52 I CA -0.794 60.322 61.300 -0.306 0.000 1.019 52 I CB 1.762 39.681 38.000 -0.135 0.000 1.282 52 I HN 0.846 nan 8.210 nan 0.000 0.432 53 I N 5.715 126.031 120.570 -0.423 0.000 2.647 53 I HA 0.514 4.685 4.170 0.001 0.000 0.295 53 I C -1.618 174.227 176.117 -0.454 0.000 1.078 53 I CA -0.409 60.710 61.300 -0.302 0.000 1.048 53 I CB 1.875 39.812 38.000 -0.107 0.000 1.239 53 I HN 0.552 nan 8.210 nan 0.000 0.421 54 Y N 3.051 123.316 120.300 -0.059 0.000 2.602 54 Y HA 0.268 4.819 4.550 0.001 0.000 0.330 54 Y C 1.546 177.420 175.900 -0.043 0.000 1.114 54 Y CA -0.189 57.862 58.100 -0.082 0.000 1.182 54 Y CB 1.664 40.059 38.460 -0.110 0.000 1.305 54 Y HN 0.609 nan 8.280 nan 0.000 0.502 55 S N -0.818 114.955 115.700 0.123 0.000 2.419 55 S HA -0.218 4.253 4.470 0.001 0.000 0.235 55 S C 0.897 175.551 174.600 0.090 0.000 1.019 55 S CA 1.709 59.965 58.200 0.093 0.000 0.982 55 S CB -0.529 62.715 63.200 0.074 0.000 0.789 55 S HN 0.819 nan 8.310 nan 0.000 0.490 56 D N 0.044 120.492 120.400 0.081 0.000 2.328 56 D HA 0.128 4.769 4.640 0.001 0.000 0.226 56 D C 0.381 176.726 176.300 0.075 0.000 1.066 56 D CA 0.519 54.559 54.000 0.066 0.000 0.861 56 D CB -0.594 40.224 40.800 0.029 0.000 0.912 56 D HN 0.324 nan 8.370 nan 0.000 0.521 57 D N -0.684 119.775 120.400 0.097 0.000 3.070 57 D HA -0.202 4.439 4.640 0.001 0.000 0.210 57 D C -0.739 175.621 176.300 0.101 0.000 1.103 57 D CA 0.935 54.990 54.000 0.092 0.000 0.980 57 D CB -1.210 39.635 40.800 0.074 0.000 1.100 57 D HN 0.388 nan 8.370 nan 0.000 0.423 58 D N 0.653 121.133 120.400 0.134 0.000 2.414 58 D HA 0.303 4.944 4.640 0.001 0.000 0.242 58 D C -0.151 176.266 176.300 0.196 0.000 1.129 58 D CA 0.628 54.712 54.000 0.141 0.000 0.885 58 D CB 0.524 41.376 40.800 0.086 0.000 1.198 58 D HN 0.255 nan 8.370 nan 0.000 0.437 59 K N 2.928 123.392 120.400 0.108 0.000 2.469 59 K HA 0.610 4.930 4.320 0.001 0.000 0.254 59 K C -0.515 176.052 176.600 -0.055 0.000 0.939 59 K CA -1.044 55.224 56.287 -0.032 0.000 0.812 59 K CB 2.237 34.669 32.500 -0.113 0.000 1.301 59 K HN 0.229 nan 8.250 nan 0.000 0.433 60 R N 1.822 122.214 120.500 -0.180 0.000 2.651 60 R HA 0.439 4.779 4.340 0.001 0.000 0.278 60 R C -1.341 174.839 176.300 -0.199 0.000 1.010 60 R CA -0.810 55.291 56.100 0.001 0.000 0.896 60 R CB 1.217 31.688 30.300 0.284 0.000 1.211 60 R HN 0.609 nan 8.270 nan 0.000 0.456 61 Y N -0.759 119.659 120.300 0.197 0.000 2.570 61 Y HA 0.335 4.885 4.550 0.001 0.000 0.345 61 Y C 0.761 176.807 175.900 0.243 0.000 1.014 61 Y CA -0.826 57.329 58.100 0.092 0.000 1.063 61 Y CB 1.925 40.409 38.460 0.041 0.000 1.272 61 Y HN 0.544 nan 8.280 nan 0.000 0.477 62 S N 2.487 118.391 115.700 0.341 0.000 2.516 62 S HA 0.105 4.576 4.470 0.001 0.000 0.282 62 S C -1.929 172.823 174.600 0.254 0.000 1.286 62 S CA -0.949 57.473 58.200 0.371 0.000 1.066 62 S CB 0.628 63.980 63.200 0.254 0.000 0.884 62 S HN 0.456 nan 8.310 nan 0.000 0.491 63 P HA -0.059 nan 4.420 nan 0.000 0.221 63 P C 1.492 178.852 177.300 0.100 0.000 1.145 63 P CA 0.768 63.954 63.100 0.143 0.000 0.795 63 P CB 0.086 31.858 31.700 0.121 0.000 0.775 64 S N -1.177 114.588 115.700 0.108 0.000 2.414 64 S HA -0.016 4.455 4.470 0.001 0.000 0.227 64 S C 1.367 176.001 174.600 0.058 0.000 1.022 64 S CA 0.809 59.055 58.200 0.077 0.000 0.958 64 S CB -0.461 62.789 63.200 0.084 0.000 0.797 64 S HN -0.092 nan 8.310 nan 0.000 0.493 65 L N 2.047 123.310 121.223 0.066 0.000 2.766 65 L HA 0.311 4.652 4.340 0.001 0.000 0.242 65 L C 1.756 178.619 176.870 -0.013 0.000 1.136 65 L CA 0.243 55.102 54.840 0.032 0.000 0.933 65 L CB -1.871 40.215 42.059 0.046 0.000 1.241 65 L HN 0.474 nan 8.230 nan 0.000 0.522 66 N N 1.246 119.945 118.700 -0.002 0.000 2.073 66 N HA -0.300 4.441 4.740 0.001 0.000 0.199 66 N C 1.642 177.032 175.510 -0.198 0.000 1.023 66 N CA 2.756 55.748 53.050 -0.096 0.000 0.880 66 N CB 0.328 38.803 38.487 -0.020 0.000 1.052 66 N HN 0.460 nan 8.380 nan 0.000 0.449 67 T N -1.922 112.565 114.554 -0.112 0.000 3.007 67 T HA -0.015 4.336 4.350 0.001 0.000 0.270 67 T C 1.621 176.249 174.700 -0.120 0.000 1.107 67 T CA 0.784 62.817 62.100 -0.113 0.000 1.118 67 T CB -0.173 68.657 68.868 -0.063 0.000 0.889 67 T HN 0.319 nan 8.240 nan 0.000 0.506 68 R N -0.057 120.376 120.500 -0.113 0.000 2.334 68 R HA 0.455 4.795 4.340 0.001 0.000 0.212 68 R C 0.068 176.292 176.300 -0.126 0.000 0.897 68 R CA -0.063 55.978 56.100 -0.098 0.000 1.056 68 R CB 0.291 30.555 30.300 -0.060 0.000 1.046 68 R HN 0.360 nan 8.270 nan 0.000 0.513 69 L N 0.466 121.576 121.223 -0.188 0.000 2.334 69 L HA 0.501 4.842 4.340 0.001 0.000 0.273 69 L C -0.397 176.303 176.870 -0.283 0.000 1.013 69 L CA -0.628 54.105 54.840 -0.179 0.000 0.816 69 L CB 2.272 44.300 42.059 -0.051 0.000 1.278 69 L HN -0.133 nan 8.230 nan 0.000 0.431 70 T N 3.142 117.665 114.554 -0.051 0.000 2.991 70 T HA 0.508 4.858 4.350 0.001 0.000 0.303 70 T C -0.858 173.953 174.700 0.184 0.000 1.015 70 T CA -0.303 61.842 62.100 0.075 0.000 1.007 70 T CB 1.963 70.826 68.868 -0.008 0.000 1.034 70 T HN 0.410 nan 8.240 nan 0.000 0.446 71 I N 2.519 123.278 120.570 0.315 0.000 2.474 71 I HA 0.753 4.923 4.170 0.001 0.000 0.294 71 I C -0.572 175.607 176.117 0.103 0.000 1.005 71 I CA -0.139 61.234 61.300 0.122 0.000 1.113 71 I CB 1.809 39.815 38.000 0.010 0.000 1.289 71 I HN 0.631 nan 8.210 nan 0.000 0.436 72 T N 6.192 120.801 114.554 0.091 0.000 2.864 72 T HA 0.516 4.867 4.350 0.001 0.000 0.299 72 T C -1.599 173.166 174.700 0.107 0.000 1.166 72 T CA -0.727 61.425 62.100 0.086 0.000 1.007 72 T CB 1.457 70.366 68.868 0.068 0.000 1.219 72 T HN 0.731 nan 8.240 nan 0.000 0.506 73 K N 1.519 121.980 120.400 0.101 0.000 2.385 73 K HA 0.615 4.936 4.320 0.001 0.000 0.248 73 K C -1.486 175.172 176.600 0.097 0.000 0.955 73 K CA -0.941 55.422 56.287 0.127 0.000 0.816 73 K CB 2.077 34.662 32.500 0.142 0.000 1.250 73 K HN 0.411 nan 8.250 nan 0.000 0.434 74 D N 2.593 123.046 120.400 0.090 0.000 2.438 74 D HA 0.135 4.776 4.640 0.001 0.000 0.257 74 D C 0.119 176.443 176.300 0.041 0.000 1.148 74 D CA -0.352 53.676 54.000 0.046 0.000 0.902 74 D CB 1.479 42.286 40.800 0.012 0.000 1.062 74 D HN 0.649 nan 8.370 nan 0.000 0.518 75 T N 0.799 115.394 114.554 0.069 0.000 2.653 75 T HA -0.164 4.186 4.350 0.001 0.000 0.268 75 T C 1.901 176.617 174.700 0.026 0.000 1.035 75 T CA 1.386 63.536 62.100 0.083 0.000 1.154 75 T CB 0.083 69.002 68.868 0.086 0.000 0.862 75 T HN 0.261 nan 8.240 nan 0.000 0.441 76 S N 0.989 116.691 115.700 0.004 0.000 2.399 76 S HA -0.025 4.446 4.470 0.001 0.000 0.231 76 S C 1.780 176.339 174.600 -0.067 0.000 1.022 76 S CA 0.929 59.116 58.200 -0.021 0.000 0.983 76 S CB -0.130 63.062 63.200 -0.012 0.000 0.803 76 S HN 0.533 nan 8.310 nan 0.000 0.480 77 K N 0.911 121.256 120.400 -0.092 0.000 2.387 77 K HA 0.228 4.549 4.320 0.001 0.000 0.198 77 K C -0.349 176.075 176.600 -0.293 0.000 1.022 77 K CA -0.138 56.061 56.287 -0.146 0.000 1.128 77 K CB -0.080 32.356 32.500 -0.106 0.000 0.853 77 K HN 0.336 nan 8.250 nan 0.000 0.523 78 N N 2.476 120.950 118.700 -0.376 0.000 2.727 78 N HA -0.205 4.536 4.740 0.001 0.000 0.251 78 N C -1.199 173.554 175.510 -1.262 0.000 1.040 78 N CA 0.378 52.844 53.050 -0.974 0.000 0.712 78 N CB -0.492 37.399 38.487 -0.993 0.000 0.912 78 N HN 0.342 nan 8.380 nan 0.000 0.545 79 Q N -0.372 119.126 119.800 -0.504 0.000 2.416 79 Q HA 0.721 5.061 4.340 0.001 0.000 0.281 79 Q C -1.132 174.970 176.000 0.171 0.000 1.067 79 Q CA -0.834 54.869 55.803 -0.168 0.000 0.809 79 Q CB 3.008 31.687 28.738 -0.097 0.000 1.418 79 Q HN 0.014 nan 8.270 nan 0.000 0.411 80 V N 1.357 121.441 119.914 0.284 0.000 2.709 80 V HA 0.520 4.640 4.120 0.001 0.000 0.308 80 V C -0.860 175.447 176.094 0.355 0.000 1.062 80 V CA -0.705 61.790 62.300 0.324 0.000 0.901 80 V CB 2.139 34.181 31.823 0.365 0.000 1.003 80 V HN 0.530 nan 8.190 nan 0.000 0.425 81 V N 5.287 125.344 119.914 0.239 0.000 2.555 81 V HA 0.585 4.705 4.120 0.001 0.000 0.302 81 V C -0.748 175.340 176.094 -0.009 0.000 1.038 81 V CA -0.686 61.688 62.300 0.123 0.000 0.887 81 V CB 1.907 33.757 31.823 0.045 0.000 0.991 81 V HN 0.658 nan 8.190 nan 0.000 0.434 82 L N 5.579 126.626 121.223 -0.294 0.000 2.349 82 L HA 0.716 5.057 4.340 0.001 0.000 0.278 82 L C -0.722 175.928 176.870 -0.367 0.000 0.996 82 L CA -0.056 54.499 54.840 -0.476 0.000 0.825 82 L CB 1.855 43.209 42.059 -1.175 0.000 1.243 82 L HN 0.448 nan 8.230 nan 0.000 0.412 83 V N 6.171 125.955 119.914 -0.216 0.000 2.417 83 V HA 0.499 4.620 4.120 0.001 0.000 0.291 83 V C -0.016 175.977 176.094 -0.167 0.000 1.024 83 V CA -0.418 61.776 62.300 -0.177 0.000 0.861 83 V CB 1.491 33.248 31.823 -0.109 0.000 0.985 83 V HN 0.859 nan 8.190 nan 0.000 0.436 84 M N 5.765 125.257 119.600 -0.180 0.000 2.125 84 M HA 0.484 4.965 4.480 0.001 0.000 0.321 84 M C 0.098 176.332 176.300 -0.110 0.000 0.983 84 M CA -0.276 54.940 55.300 -0.140 0.000 0.934 84 M CB 1.588 34.097 32.600 -0.151 0.000 1.542 84 M HN 0.857 nan 8.290 nan 0.000 0.424 85 T N 1.217 115.718 114.554 -0.088 0.000 2.874 85 T HA 0.500 4.851 4.350 0.001 0.000 0.281 85 T C 0.472 175.138 174.700 -0.056 0.000 0.994 85 T CA -0.646 61.411 62.100 -0.071 0.000 1.015 85 T CB 0.866 69.695 68.868 -0.066 0.000 1.028 85 T HN 0.779 nan 8.240 nan 0.000 0.523 86 R N -0.295 120.177 120.500 -0.047 0.000 3.225 86 R HA -0.118 4.222 4.340 0.001 0.000 0.245 86 R C 0.501 176.783 176.300 -0.030 0.000 0.928 86 R CA 0.604 56.682 56.100 -0.037 0.000 0.632 86 R CB -2.866 27.414 30.300 -0.032 0.000 1.038 86 R HN 0.929 nan 8.270 nan 0.000 0.461 87 V N -1.188 118.706 119.914 -0.034 0.000 3.237 87 V HA 0.561 4.682 4.120 0.001 0.000 0.305 87 V C 1.022 177.109 176.094 -0.012 0.000 1.096 87 V CA 0.089 62.376 62.300 -0.021 0.000 1.130 87 V CB 1.845 33.651 31.823 -0.029 0.000 1.048 87 V HN 0.567 nan 8.190 nan 0.000 0.484 88 S N 0.909 116.610 115.700 0.002 0.000 2.651 88 S HA 0.652 5.123 4.470 0.001 0.000 0.279 88 S C -2.245 172.361 174.600 0.011 0.000 1.148 88 S CA -1.209 56.991 58.200 -0.001 0.000 0.837 88 S CB 1.574 64.773 63.200 -0.001 0.000 1.138 88 S HN 0.471 nan 8.310 nan 0.000 0.478 89 P HA -0.137 nan 4.420 nan 0.000 0.217 89 P C 1.654 178.968 177.300 0.025 0.000 1.148 89 P CA 1.726 64.830 63.100 0.006 0.000 0.834 89 P CB -0.339 31.351 31.700 -0.016 0.000 0.783 90 V N -3.486 116.443 119.914 0.025 0.000 2.913 90 V HA -0.122 3.998 4.120 0.001 0.000 0.260 90 V C 1.305 177.434 176.094 0.058 0.000 1.098 90 V CA 1.765 64.086 62.300 0.035 0.000 1.121 90 V CB -1.305 30.535 31.823 0.029 0.000 0.714 90 V HN 0.051 nan 8.190 nan 0.000 0.487 91 D N 1.550 121.995 120.400 0.076 0.000 2.336 91 D HA 0.038 4.678 4.640 0.001 0.000 0.229 91 D C 1.159 177.575 176.300 0.194 0.000 1.061 91 D CA 0.991 55.074 54.000 0.137 0.000 0.875 91 D CB 0.001 40.880 40.800 0.132 0.000 0.904 91 D HN 0.737 nan 8.370 nan 0.000 0.525 92 T N -0.716 113.916 114.554 0.130 0.000 2.853 92 T HA 0.525 4.876 4.350 0.001 0.000 0.298 92 T C 0.121 174.898 174.700 0.127 0.000 0.978 92 T CA -0.529 61.659 62.100 0.147 0.000 1.152 92 T CB 1.557 70.488 68.868 0.105 0.000 0.914 92 T HN 0.113 nan 8.240 nan 0.000 0.539 93 A N 2.867 125.787 122.820 0.166 0.000 2.456 93 A HA 0.624 4.945 4.320 0.001 0.000 0.294 93 A C -0.309 177.288 177.584 0.021 0.000 1.057 93 A CA -1.139 50.904 52.037 0.011 0.000 0.623 93 A CB 0.409 19.289 19.000 -0.200 0.000 1.338 93 A HN 0.784 nan 8.150 nan 0.000 0.464 94 T N 1.251 115.723 114.554 -0.137 0.000 2.767 94 T HA 0.591 4.942 4.350 0.001 0.000 0.288 94 T C -1.379 173.063 174.700 -0.430 0.000 0.963 94 T CA 0.470 62.441 62.100 -0.215 0.000 1.019 94 T CB 0.009 68.677 68.868 -0.333 0.000 0.923 94 T HN 0.331 nan 8.240 nan 0.000 0.468 95 Y N 2.727 122.874 120.300 -0.255 0.000 2.331 95 Y HA 0.555 5.106 4.550 0.001 0.000 0.338 95 Y C -0.312 175.552 175.900 -0.061 0.000 0.992 95 Y CA -1.210 56.870 58.100 -0.034 0.000 1.121 95 Y CB 0.705 39.246 38.460 0.135 0.000 1.184 95 Y HN 0.533 nan 8.280 nan 0.000 0.469 96 F N 2.293 122.476 119.950 0.389 0.000 2.522 96 F HA 0.634 5.162 4.527 0.001 0.000 0.324 96 F C 0.039 175.772 175.800 -0.112 0.000 1.077 96 F CA -1.243 56.889 58.000 0.221 0.000 0.944 96 F CB 1.166 40.389 39.000 0.371 0.000 1.175 96 F HN 0.496 nan 8.300 nan 0.000 0.468 97 c N 0.957 119.384 118.600 -0.289 0.000 2.454 97 c HA 1.023 5.594 4.570 0.001 0.000 0.336 97 c C -0.321 173.456 174.090 -0.522 0.000 1.189 97 c CA -0.757 55.045 56.329 -0.877 0.000 1.877 97 c CB 0.581 42.256 42.510 -1.392 0.000 2.348 97 c HN 1.155 nan 8.230 nan 0.000 0.508 98 A N 1.044 123.481 122.820 -0.638 0.000 2.594 98 A HA 0.704 5.025 4.320 0.001 0.000 0.295 98 A C -1.134 176.157 177.584 -0.489 0.000 1.071 98 A CA -0.335 51.312 52.037 -0.650 0.000 0.685 98 A CB 0.977 19.171 19.000 -1.344 0.000 1.285 98 A HN 1.205 nan 8.150 nan 0.000 0.405 99 H N 1.612 120.384 119.070 -0.497 0.000 2.487 99 H HA 0.592 5.148 4.556 0.001 0.000 0.333 99 H C -0.573 174.482 175.328 -0.455 0.000 1.114 99 H CA -0.104 55.612 56.048 -0.553 0.000 1.310 99 H CB 0.900 30.269 29.762 -0.655 0.000 1.462 99 H HN 0.730 nan 8.280 nan 0.000 0.516 100 R N 4.433 124.298 120.500 -1.058 0.000 2.513 100 R HA 0.280 4.621 4.340 0.001 0.000 0.301 100 R C -0.640 175.108 176.300 -0.921 0.000 0.968 100 R CA -0.863 54.806 56.100 -0.718 0.000 0.872 100 R CB 1.215 31.268 30.300 -0.411 0.000 1.177 100 R HN 0.688 nan 8.270 nan 0.000 0.444 101 R N 1.125 121.305 120.500 -0.534 0.000 2.643 101 R HA 0.224 4.565 4.340 0.001 0.000 0.270 101 R C 0.282 176.456 176.300 -0.208 0.000 1.061 101 R CA 0.760 56.687 56.100 -0.289 0.000 1.107 101 R CB 0.993 31.247 30.300 -0.077 0.000 0.999 101 R HN 0.787 nan 8.270 nan 0.000 0.460 102 G N 2.578 111.292 108.800 -0.143 0.000 2.511 102 G HA2 0.412 4.373 3.960 0.001 0.000 0.316 102 G HA3 0.412 4.373 3.960 0.001 0.000 0.316 102 G C -2.459 172.418 174.900 -0.039 0.000 1.210 102 G CA -1.432 43.584 45.100 -0.141 0.000 0.969 102 G HN 0.381 nan 8.290 nan 0.000 0.492 103 P HA 0.168 nan 4.420 nan 0.000 0.268 103 P C 0.168 177.553 177.300 0.142 0.000 1.205 103 P CA 0.147 63.305 63.100 0.096 0.000 0.771 103 P CB 0.564 32.373 31.700 0.182 0.000 0.858 104 T N 2.367 116.971 114.554 0.084 0.000 2.916 104 T HA 0.332 4.683 4.350 0.001 0.000 0.303 104 T C 0.417 175.158 174.700 0.069 0.000 1.025 104 T CA 0.128 62.268 62.100 0.067 0.000 1.142 104 T CB -0.211 68.678 68.868 0.035 0.000 0.947 104 T HN 0.495 nan 8.240 nan 0.000 0.544 105 T N 0.993 115.576 114.554 0.048 0.000 2.912 105 T HA 0.708 5.059 4.350 0.001 0.000 0.288 105 T C -0.950 173.738 174.700 -0.020 0.000 1.030 105 T CA -1.050 61.056 62.100 0.010 0.000 1.020 105 T CB 1.459 70.314 68.868 -0.022 0.000 1.056 105 T HN 0.314 nan 8.240 nan 0.000 0.480 106 L N 3.139 124.362 121.223 -0.001 0.000 2.372 106 L HA 0.606 4.947 4.340 0.001 0.000 0.274 106 L C -0.658 176.288 176.870 0.127 0.000 0.988 106 L CA -0.669 54.172 54.840 0.001 0.000 0.833 106 L CB 0.182 42.312 42.059 0.118 0.000 1.236 106 L HN 0.861 nan 8.230 nan 0.000 0.410 107 F N 4.933 124.872 119.950 -0.018 0.000 3.090 107 F HA -0.125 4.403 4.527 0.001 0.000 0.282 107 F C 1.579 177.355 175.800 -0.041 0.000 0.923 107 F CA 1.388 59.374 58.000 -0.023 0.000 0.977 107 F CB -1.692 37.296 39.000 -0.020 0.000 0.954 107 F HN 0.888 nan 8.300 nan 0.000 0.695 108 G N -2.111 106.709 108.800 0.033 0.000 2.241 108 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 108 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 108 G C 0.032 174.877 174.900 -0.092 0.000 0.998 108 G CA -0.165 44.912 45.100 -0.037 0.000 0.621 108 G HN 0.687 nan 8.290 nan 0.000 0.519 109 V N 3.946 123.847 119.914 -0.022 0.000 2.432 109 V HA 0.460 4.581 4.120 0.001 0.000 0.275 109 V C -1.433 174.638 176.094 -0.038 0.000 1.043 109 V CA -1.408 60.865 62.300 -0.044 0.000 0.925 109 V CB 1.465 33.293 31.823 0.008 0.000 0.985 109 V HN 0.259 nan 8.190 nan 0.000 0.466 110 P HA 0.146 nan 4.420 nan 0.000 0.267 110 P C 0.362 177.679 177.300 0.029 0.000 1.209 110 P CA 0.332 63.440 63.100 0.013 0.000 0.763 110 P CB 0.704 32.443 31.700 0.064 0.000 0.816 111 I N 0.198 120.791 120.570 0.038 0.000 4.240 111 I HA 0.610 4.780 4.170 0.001 0.000 0.331 111 I C 0.136 176.272 176.117 0.031 0.000 1.381 111 I CA -0.509 60.811 61.300 0.033 0.000 1.136 111 I CB 0.711 38.733 38.000 0.036 0.000 1.137 111 I HN 0.170 nan 8.210 nan 0.000 0.411 112 A N 2.121 124.963 122.820 0.037 0.000 2.491 112 A HA 0.613 4.933 4.320 0.001 0.000 0.293 112 A C 0.309 177.911 177.584 0.030 0.000 1.047 112 A CA -0.792 51.262 52.037 0.028 0.000 0.735 112 A CB 1.003 20.016 19.000 0.022 0.000 1.281 112 A HN 0.383 nan 8.150 nan 0.000 0.398 113 R N 1.746 122.257 120.500 0.018 0.000 2.397 113 R HA 0.227 4.567 4.340 0.001 0.000 0.241 113 R C 1.375 177.672 176.300 -0.005 0.000 0.914 113 R CA 0.731 56.836 56.100 0.008 0.000 1.071 113 R CB 0.163 30.463 30.300 0.001 0.000 1.116 113 R HN 0.785 nan 8.270 nan 0.000 0.524 114 G N 3.215 112.014 108.800 -0.001 0.000 2.469 114 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 114 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 114 G C -0.416 174.479 174.900 -0.008 0.000 1.150 114 G CA 0.638 45.735 45.100 -0.005 0.000 0.763 114 G HN 0.343 nan 8.290 nan 0.000 0.561 115 P HA -0.069 nan 4.420 nan 0.000 0.223 115 P C 1.987 179.270 177.300 -0.027 0.000 1.144 115 P CA 1.513 64.607 63.100 -0.009 0.000 0.783 115 P CB -0.241 31.458 31.700 -0.000 0.000 0.771 116 V N -3.395 116.498 119.914 -0.036 0.000 3.217 116 V HA 0.124 4.245 4.120 0.001 0.000 0.264 116 V C 0.852 176.917 176.094 -0.048 0.000 1.135 116 V CA 0.768 63.034 62.300 -0.057 0.000 1.142 116 V CB -1.493 30.295 31.823 -0.058 0.000 0.754 116 V HN -0.087 nan 8.190 nan 0.000 0.484 117 N N 3.026 121.706 118.700 -0.033 0.000 3.254 117 N HA 0.669 5.410 4.740 0.001 0.000 0.308 117 N C 0.002 175.503 175.510 -0.016 0.000 1.281 117 N CA 1.018 54.052 53.050 -0.028 0.000 1.212 117 N CB 0.440 38.913 38.487 -0.024 0.000 1.478 117 N HN 0.871 nan 8.380 nan 0.000 0.548 118 A N 0.153 122.963 122.820 -0.017 0.000 2.479 118 A HA 0.349 4.670 4.320 0.001 0.000 0.297 118 A C -1.600 175.978 177.584 -0.010 0.000 0.967 118 A CA -0.739 51.307 52.037 0.015 0.000 0.606 118 A CB 0.537 19.558 19.000 0.035 0.000 1.382 118 A HN 0.078 nan 8.150 nan 0.000 0.457 119 M N 2.786 122.410 119.600 0.040 0.000 2.044 119 M HA 0.245 4.726 4.480 0.001 0.000 0.333 119 M C 0.339 176.697 176.300 0.097 0.000 1.004 119 M CA -0.464 54.788 55.300 -0.080 0.000 0.954 119 M CB 0.692 33.126 32.600 -0.275 0.000 1.468 119 M HN 0.885 nan 8.290 nan 0.000 0.414 120 D N 1.848 122.279 120.400 0.052 0.000 2.289 120 D HA 0.032 4.673 4.640 0.001 0.000 0.207 120 D C 0.096 176.507 176.300 0.184 0.000 0.966 120 D CA 0.585 54.664 54.000 0.132 0.000 0.868 120 D CB 0.493 41.347 40.800 0.091 0.000 0.943 120 D HN 0.297 nan 8.370 nan 0.000 0.514 121 V N 0.123 120.125 119.914 0.147 0.000 2.686 121 V HA 0.413 4.534 4.120 0.001 0.000 0.306 121 V C -1.350 174.833 176.094 0.148 0.000 1.065 121 V CA -1.037 61.370 62.300 0.178 0.000 0.894 121 V CB 1.860 33.713 31.823 0.050 0.000 1.004 121 V HN 0.020 nan 8.190 nan 0.000 0.424 122 W N 1.543 122.826 121.300 -0.030 0.000 2.781 122 W HA 0.789 5.449 4.660 0.001 0.000 0.345 122 W C 0.665 177.200 176.519 0.027 0.000 1.085 122 W CA -0.568 56.757 57.345 -0.033 0.000 1.198 122 W CB 1.634 31.023 29.460 -0.117 0.000 1.423 122 W HN 0.796 nan 8.180 nan 0.000 0.532 123 G N 0.229 109.205 108.800 0.293 0.000 2.580 123 G HA2 0.274 4.235 3.960 0.001 0.000 0.278 123 G HA3 0.274 4.235 3.960 0.001 0.000 0.278 123 G C 0.535 175.647 174.900 0.354 0.000 1.212 123 G CA -0.448 44.801 45.100 0.249 0.000 0.939 123 G HN 0.636 nan 8.290 nan 0.000 0.513 124 Q N -0.785 119.176 119.800 0.268 0.000 2.291 124 Q HA 0.292 4.632 4.340 0.001 0.000 0.205 124 Q C 1.069 177.288 176.000 0.366 0.000 0.970 124 Q CA 0.580 56.545 55.803 0.271 0.000 0.876 124 Q CB -0.161 28.675 28.738 0.164 0.000 0.935 124 Q HN 1.452 nan 8.270 nan 0.000 0.455 125 G N 1.240 110.225 108.800 0.308 0.000 2.692 125 G HA2 -0.089 3.872 3.960 0.001 0.000 0.686 125 G HA3 -0.089 3.872 3.960 0.001 0.000 0.686 125 G C -1.284 173.606 174.900 -0.017 0.000 1.243 125 G CA -0.295 44.802 45.100 -0.005 0.000 0.782 125 G HN 0.275 nan 8.290 nan 0.000 0.625 126 I N 1.582 122.135 120.570 -0.028 0.000 2.466 126 I HA 0.613 4.784 4.170 0.001 0.000 0.289 126 I C 0.384 176.531 176.117 0.050 0.000 1.026 126 I CA -0.447 60.880 61.300 0.046 0.000 1.078 126 I CB 1.685 39.749 38.000 0.106 0.000 1.249 126 I HN 0.633 nan 8.210 nan 0.000 0.429 127 T N 6.954 121.532 114.554 0.040 0.000 2.780 127 T HA 0.451 4.802 4.350 0.001 0.000 0.294 127 T C -0.080 174.676 174.700 0.093 0.000 0.949 127 T CA -0.261 61.878 62.100 0.064 0.000 1.074 127 T CB 1.064 69.956 68.868 0.040 0.000 0.910 127 T HN 0.352 nan 8.240 nan 0.000 0.501 128 V N 4.056 124.062 119.914 0.153 0.000 2.540 128 V HA 0.491 4.612 4.120 0.001 0.000 0.302 128 V C 0.174 176.353 176.094 0.142 0.000 1.035 128 V CA -0.803 61.565 62.300 0.114 0.000 0.873 128 V CB 2.143 33.986 31.823 0.033 0.000 0.992 128 V HN 0.938 nan 8.190 nan 0.000 0.428 129 T N 5.929 120.558 114.554 0.125 0.000 2.807 129 T HA 0.646 4.997 4.350 0.001 0.000 0.279 129 T C -0.319 174.466 174.700 0.142 0.000 0.993 129 T CA -0.202 61.992 62.100 0.156 0.000 0.970 129 T CB 1.186 70.179 68.868 0.209 0.000 0.950 129 T HN 0.397 nan 8.240 nan 0.000 0.441 130 I N 2.869 123.506 120.570 0.111 0.000 2.328 130 I HA 0.566 4.737 4.170 0.001 0.000 0.287 130 I C 0.154 176.299 176.117 0.047 0.000 1.012 130 I CA -0.322 61.018 61.300 0.068 0.000 1.195 130 I CB 1.251 39.275 38.000 0.040 0.000 1.350 130 I HN 0.536 nan 8.210 nan 0.000 0.464 131 S N 2.873 118.590 115.700 0.027 0.000 2.537 131 S HA 0.261 4.732 4.470 0.001 0.000 0.271 131 S C 0.522 175.021 174.600 -0.168 0.000 1.148 131 S CA -0.388 57.761 58.200 -0.085 0.000 0.868 131 S CB 1.698 64.836 63.200 -0.102 0.000 1.115 131 S HN 0.659 nan 8.310 nan 0.000 0.461 132 S N 1.745 117.323 115.700 -0.203 0.000 2.528 132 S HA 0.150 4.620 4.470 0.001 0.000 0.219 132 S C 0.741 175.172 174.600 -0.282 0.000 0.985 132 S CA 0.077 58.166 58.200 -0.185 0.000 0.914 132 S CB -0.474 62.648 63.200 -0.131 0.000 0.776 132 S HN 0.714 nan 8.310 nan 0.000 0.526 133 T N 3.456 117.711 114.554 -0.498 0.000 2.946 133 T HA 0.232 4.583 4.350 0.001 0.000 0.311 133 T C 0.254 174.601 174.700 -0.589 0.000 1.063 133 T CA 0.248 61.962 62.100 -0.643 0.000 1.139 133 T CB 0.690 68.927 68.868 -1.052 0.000 0.994 133 T HN 0.318 nan 8.240 nan 0.000 0.547 134 S N 1.415 116.955 115.700 -0.266 0.000 2.687 134 S HA 0.358 4.829 4.470 0.001 0.000 0.283 134 S C 0.465 175.127 174.600 0.103 0.000 1.170 134 S CA -0.915 57.249 58.200 -0.061 0.000 1.008 134 S CB 0.953 64.142 63.200 -0.018 0.000 1.026 134 S HN 0.739 nan 8.310 nan 0.000 0.541 135 T N 2.908 117.589 114.554 0.211 0.000 2.866 135 T HA 0.110 4.460 4.350 0.001 0.000 0.293 135 T C -0.001 174.849 174.700 0.251 0.000 1.005 135 T CA 0.703 62.982 62.100 0.299 0.000 1.162 135 T CB -0.292 68.684 68.868 0.179 0.000 0.968 135 T HN 0.432 nan 8.240 nan 0.000 0.530 136 K N 2.088 122.706 120.400 0.362 0.000 2.535 136 K HA 0.518 4.839 4.320 0.001 0.000 0.251 136 K C 0.122 176.949 176.600 0.379 0.000 0.942 136 K CA -0.728 55.731 56.287 0.286 0.000 0.798 136 K CB 1.568 34.192 32.500 0.207 0.000 1.267 136 K HN 0.710 nan 8.250 nan 0.000 0.434 137 G N 3.718 112.693 108.800 0.293 0.000 2.527 137 G HA2 0.306 4.267 3.960 0.001 0.000 0.248 137 G HA3 0.306 4.267 3.960 0.001 0.000 0.248 137 G C -2.379 172.620 174.900 0.166 0.000 1.231 137 G CA -0.927 44.355 45.100 0.304 0.000 0.838 137 G HN 0.445 nan 8.290 nan 0.000 0.570 138 P HA 0.229 nan 4.420 nan 0.000 0.276 138 P C -0.526 176.741 177.300 -0.055 0.000 1.244 138 P CA -0.341 62.774 63.100 0.026 0.000 0.801 138 P CB 1.760 33.385 31.700 -0.126 0.000 1.006 139 S N 0.818 116.457 115.700 -0.101 0.000 2.437 139 S HA 0.402 4.872 4.470 0.001 0.000 0.305 139 S C -0.565 173.696 174.600 -0.564 0.000 1.109 139 S CA -0.635 57.368 58.200 -0.328 0.000 1.099 139 S CB 0.077 63.117 63.200 -0.266 0.000 1.004 139 S HN 0.182 nan 8.310 nan 0.000 0.475 140 V N 6.406 125.949 119.914 -0.619 0.000 2.370 140 V HA 0.568 4.689 4.120 0.001 0.000 0.283 140 V C -0.955 174.784 176.094 -0.592 0.000 1.023 140 V CA -0.504 61.508 62.300 -0.479 0.000 0.857 140 V CB 0.484 32.155 31.823 -0.254 0.000 0.985 140 V HN 0.781 nan 8.190 nan 0.000 0.443 141 F N 5.908 125.875 119.950 0.029 0.000 2.546 141 F HA 0.653 5.181 4.527 0.001 0.000 0.320 141 F C -2.137 173.693 175.800 0.050 0.000 1.076 141 F CA -2.860 55.161 58.000 0.036 0.000 0.928 141 F CB 1.958 40.981 39.000 0.038 0.000 1.189 141 F HN 0.283 nan 8.300 nan 0.000 0.465 142 P HA 0.250 nan 4.420 nan 0.000 0.277 142 P C -0.984 176.417 177.300 0.169 0.000 1.240 142 P CA -0.175 63.035 63.100 0.183 0.000 0.798 142 P CB 1.502 33.291 31.700 0.149 0.000 0.979 143 L N 1.930 123.250 121.223 0.160 0.000 2.356 143 L HA 0.419 4.760 4.340 0.001 0.000 0.264 143 L C 0.610 177.532 176.870 0.087 0.000 1.029 143 L CA -0.882 54.029 54.840 0.118 0.000 0.897 143 L CB 0.993 43.130 42.059 0.131 0.000 1.256 143 L HN 0.376 nan 8.230 nan 0.000 0.444 144 A N 5.505 128.365 122.820 0.066 0.000 2.451 144 A HA 0.476 4.797 4.320 0.001 0.000 0.266 144 A C -1.567 176.027 177.584 0.017 0.000 1.119 144 A CA -0.899 51.164 52.037 0.044 0.000 0.786 144 A CB -0.266 18.761 19.000 0.043 0.000 1.061 144 A HN 0.447 nan 8.150 nan 0.000 0.503 145 P HA 0.040 nan 4.420 nan 0.000 0.327 145 P C 0.784 178.075 177.300 -0.016 0.000 1.414 145 P CA 0.914 63.996 63.100 -0.029 0.000 0.823 145 P CB 0.626 32.285 31.700 -0.069 0.000 1.899 146 S N -3.027 112.660 115.700 -0.022 0.000 3.916 146 S HA 0.456 4.927 4.470 0.001 0.000 0.231 146 S C 0.452 175.045 174.600 -0.010 0.000 1.161 146 S CA 0.990 59.183 58.200 -0.012 0.000 0.938 146 S CB -0.473 62.719 63.200 -0.013 0.000 1.170 146 S HN 0.999 nan 8.310 nan 0.000 0.508 152 G N -0.191 108.609 108.800 -0.001 0.000 2.660 152 G HA2 0.087 4.048 3.960 0.001 0.000 0.321 152 G HA3 0.087 4.048 3.960 0.001 0.000 0.321 152 G C 1.545 176.442 174.900 -0.005 0.000 1.246 152 G CA 1.547 46.646 45.100 -0.002 0.000 1.000 152 G HN 2.283 nan 8.290 nan 0.000 0.550 153 G N -0.027 108.770 108.800 -0.006 0.000 2.597 153 G HA2 0.546 4.506 3.960 0.001 0.000 0.283 153 G HA3 0.546 4.506 3.960 0.001 0.000 0.283 153 G C 0.442 175.333 174.900 -0.014 0.000 1.319 153 G CA 1.142 46.237 45.100 -0.009 0.000 1.054 153 G HN 2.028 nan 8.290 nan 0.000 0.583 154 A N -1.408 121.401 122.820 -0.019 0.000 2.320 154 A HA 0.812 5.133 4.320 0.001 0.000 0.334 154 A C 0.241 177.800 177.584 -0.040 0.000 1.147 154 A CA 0.134 52.153 52.037 -0.030 0.000 0.820 154 A CB 1.365 20.346 19.000 -0.032 0.000 1.218 154 A HN 1.801 nan 8.150 nan 0.000 0.482 155 A N 0.375 123.158 122.820 -0.062 0.000 2.340 155 A HA 0.835 5.156 4.320 0.001 0.000 0.331 155 A C 0.001 177.513 177.584 -0.120 0.000 1.140 155 A CA 0.019 52.008 52.037 -0.080 0.000 0.801 155 A CB 1.120 20.068 19.000 -0.086 0.000 1.234 155 A HN 2.233 nan 8.150 nan 0.000 0.469 156 A N 1.159 123.914 122.820 -0.108 0.000 2.365 156 A HA 0.822 5.142 4.320 0.001 0.000 0.318 156 A C -0.805 176.701 177.584 -0.130 0.000 1.091 156 A CA -0.446 51.517 52.037 -0.123 0.000 0.763 156 A CB 0.807 19.772 19.000 -0.057 0.000 1.248 156 A HN 2.031 nan 8.150 nan 0.000 0.442 157 L N -0.758 120.356 121.223 -0.181 0.000 2.600 157 L HA 1.088 5.428 4.340 0.001 0.000 0.257 157 L C -0.007 176.814 176.870 -0.081 0.000 1.048 157 L CA 0.101 54.867 54.840 -0.123 0.000 0.869 157 L CB 1.232 43.178 42.059 -0.189 0.000 1.482 157 L HN 1.589 nan 8.230 nan 0.000 0.408 158 G N -1.436 107.445 108.800 0.135 0.000 2.348 158 G HA2 0.541 4.502 3.960 0.001 0.000 0.296 158 G HA3 0.541 4.502 3.960 0.001 0.000 0.296 158 G C -1.982 173.202 174.900 0.473 0.000 1.258 158 G CA -0.092 45.251 45.100 0.404 0.000 0.868 158 G HN 0.859 nan 8.290 nan 0.000 0.488 159 c N -0.646 118.216 118.600 0.436 0.000 2.626 159 c HA 0.738 5.309 4.570 0.001 0.000 0.310 159 c C -0.611 173.596 174.090 0.195 0.000 1.191 159 c CA -0.544 55.921 56.329 0.227 0.000 1.517 159 c CB 0.965 43.503 42.510 0.047 0.000 2.102 159 c HN 0.792 nan 8.230 nan 0.000 0.479 160 L N 3.802 125.133 121.223 0.180 0.000 2.262 160 L HA 0.624 4.965 4.340 0.001 0.000 0.288 160 L C -0.514 176.442 176.870 0.144 0.000 1.035 160 L CA 0.167 55.124 54.840 0.195 0.000 0.820 160 L CB 1.095 43.311 42.059 0.262 0.000 1.204 160 L HN 0.536 nan 8.230 nan 0.000 0.424 161 V N 5.906 125.891 119.914 0.118 0.000 2.284 161 V HA 0.355 4.476 4.120 0.001 0.000 0.260 161 V C 0.248 176.462 176.094 0.199 0.000 1.084 161 V CA -0.548 61.785 62.300 0.056 0.000 0.894 161 V CB 0.310 32.108 31.823 -0.041 0.000 1.119 161 V HN 0.715 nan 8.190 nan 0.000 0.484 162 K N 2.987 123.500 120.400 0.188 0.000 2.164 162 K HA 0.385 4.706 4.320 0.001 0.000 0.258 162 K C -0.471 176.271 176.600 0.236 0.000 0.951 162 K CA -0.536 55.903 56.287 0.253 0.000 0.844 162 K CB 0.953 33.637 32.500 0.308 0.000 1.099 162 K HN 0.602 nan 8.250 nan 0.000 0.435 163 D N 2.228 122.746 120.400 0.196 0.000 2.746 163 D HA -0.216 4.425 4.640 0.001 0.000 0.241 163 D C -1.104 175.301 176.300 0.176 0.000 1.140 163 D CA 1.201 55.279 54.000 0.131 0.000 0.707 163 D CB -1.426 39.446 40.800 0.121 0.000 1.034 163 D HN 0.498 nan 8.370 nan 0.000 0.423 164 Y N -1.453 118.899 120.300 0.087 0.000 2.587 164 Y HA 0.822 5.372 4.550 0.001 0.000 0.337 164 Y C -0.867 175.186 175.900 0.255 0.000 1.065 164 Y CA -1.796 56.322 58.100 0.030 0.000 1.126 164 Y CB 1.528 39.797 38.460 -0.319 0.000 1.279 164 Y HN -0.039 nan 8.280 nan 0.000 0.489 165 F N 1.934 122.016 119.950 0.220 0.000 2.669 165 F HA 0.629 5.157 4.527 0.001 0.000 0.315 165 F C -3.161 172.911 175.800 0.453 0.000 1.109 165 F CA -2.005 56.169 58.000 0.289 0.000 1.028 165 F CB 2.084 41.175 39.000 0.151 0.000 1.287 165 F HN 0.413 nan 8.300 nan 0.000 0.452 166 P HA 0.320 nan 4.420 nan 0.000 0.325 166 P C -0.996 176.232 177.300 -0.120 0.000 1.298 166 P CA -0.349 62.339 63.100 -0.687 0.000 0.771 166 P CB 0.876 32.134 31.700 -0.737 0.000 1.389 167 E N 0.273 120.243 120.200 -0.384 0.000 2.374 167 E HA 0.252 4.603 4.350 0.001 0.000 0.260 167 E C -1.820 174.739 176.600 -0.068 0.000 1.101 167 E CA -0.937 55.299 56.400 -0.273 0.000 0.907 167 E CB -0.277 29.133 29.700 -0.482 0.000 1.014 167 E HN 0.425 nan 8.360 nan 0.000 0.427 168 P HA 0.411 nan 4.420 nan 0.000 0.293 168 P C -1.168 176.151 177.300 0.032 0.000 1.305 168 P CA -0.629 62.464 63.100 -0.012 0.000 0.874 168 P CB 1.694 33.372 31.700 -0.037 0.000 1.288 169 V N -0.380 119.477 119.914 -0.095 0.000 2.925 169 V HA 0.612 4.733 4.120 0.001 0.000 0.311 169 V C -0.751 175.262 176.094 -0.135 0.000 1.104 169 V CA -0.411 61.768 62.300 -0.201 0.000 0.954 169 V CB 2.089 33.523 31.823 -0.649 0.000 1.022 169 V HN 0.912 nan 8.190 nan 0.000 0.427 170 T N 3.045 117.532 114.554 -0.110 0.000 2.855 170 T HA 0.840 5.191 4.350 0.001 0.000 0.281 170 T C -0.910 173.728 174.700 -0.103 0.000 1.007 170 T CA -0.663 61.388 62.100 -0.081 0.000 1.009 170 T CB 1.539 70.373 68.868 -0.058 0.000 0.983 170 T HN 0.729 nan 8.240 nan 0.000 0.455 171 V N 2.716 122.582 119.914 -0.079 0.000 2.686 171 V HA 0.793 4.914 4.120 0.001 0.000 0.306 171 V C -0.118 175.931 176.094 -0.076 0.000 1.065 171 V CA -0.760 61.471 62.300 -0.114 0.000 0.894 171 V CB 1.745 33.517 31.823 -0.085 0.000 1.004 171 V HN 1.322 nan 8.190 nan 0.000 0.424 172 S N 2.483 118.089 115.700 -0.157 0.000 2.661 172 S HA 0.849 5.320 4.470 0.001 0.000 0.285 172 S C -1.919 172.554 174.600 -0.212 0.000 1.138 172 S CA -0.818 57.351 58.200 -0.051 0.000 0.855 172 S CB 2.029 65.218 63.200 -0.019 0.000 1.136 172 S HN 0.515 nan 8.310 nan 0.000 0.484 173 W N 0.873 122.183 121.300 0.016 0.000 2.656 173 W HA 0.573 5.233 4.660 0.001 0.000 0.327 173 W C -0.286 176.245 176.519 0.020 0.000 1.041 173 W CA -0.195 57.171 57.345 0.034 0.000 1.229 173 W CB 0.903 30.401 29.460 0.063 0.000 1.397 173 W HN 0.844 nan 8.180 nan 0.000 0.479 174 N N 1.971 120.782 118.700 0.186 0.000 2.714 174 N HA -0.232 4.509 4.740 0.001 0.000 0.253 174 N C 0.195 175.734 175.510 0.049 0.000 1.024 174 N CA 1.526 54.636 53.050 0.099 0.000 0.726 174 N CB -1.711 36.837 38.487 0.103 0.000 0.908 174 N HN 0.546 nan 8.380 nan 0.000 0.542 175 S N -2.631 113.077 115.700 0.014 0.000 3.521 175 S HA -0.168 4.303 4.470 0.001 0.000 0.328 175 S C 1.346 175.954 174.600 0.014 0.000 1.165 175 S CA 1.920 60.119 58.200 -0.002 0.000 0.941 175 S CB -1.526 61.671 63.200 -0.006 0.000 0.951 175 S HN 1.754 nan 8.310 nan 0.000 0.539 176 G N -0.638 108.187 108.800 0.042 0.000 2.175 176 G HA2 -0.093 3.868 3.960 0.001 0.000 0.244 176 G HA3 -0.093 3.868 3.960 0.001 0.000 0.244 176 G C 0.686 175.618 174.900 0.054 0.000 0.982 176 G CA 0.792 45.922 45.100 0.050 0.000 0.641 176 G HN 1.670 nan 8.290 nan 0.000 0.527 177 A N -0.724 122.129 122.820 0.055 0.000 2.123 177 A HA 0.646 4.967 4.320 0.001 0.000 0.214 177 A C 1.097 178.713 177.584 0.052 0.000 1.152 177 A CA 1.167 53.229 52.037 0.041 0.000 0.728 177 A CB 0.187 19.201 19.000 0.024 0.000 0.814 177 A HN 1.120 nan 8.150 nan 0.000 0.464 178 L N 0.824 122.105 121.223 0.098 0.000 2.298 178 L HA 0.402 4.743 4.340 0.001 0.000 0.284 178 L C 0.919 177.848 176.870 0.098 0.000 1.013 178 L CA 0.225 55.124 54.840 0.100 0.000 0.824 178 L CB 1.775 43.931 42.059 0.162 0.000 1.221 178 L HN 0.393 nan 8.230 nan 0.000 0.418 179 T N -1.770 112.806 114.554 0.037 0.000 3.115 179 T HA 0.092 4.443 4.350 0.001 0.000 0.256 179 T C 0.772 175.445 174.700 -0.044 0.000 0.970 179 T CA 0.439 62.549 62.100 0.016 0.000 1.010 179 T CB -0.023 68.856 68.868 0.018 0.000 1.151 179 T HN 0.551 nan 8.240 nan 0.000 0.479 180 S N 1.095 116.765 115.700 -0.050 0.000 2.562 180 S HA 0.477 4.948 4.470 0.001 0.000 0.281 180 S C 1.625 176.138 174.600 -0.144 0.000 1.333 180 S CA 0.255 58.404 58.200 -0.085 0.000 1.052 180 S CB 0.213 63.379 63.200 -0.056 0.000 0.884 180 S HN 1.682 nan 8.310 nan 0.000 0.506 181 G N 1.102 109.774 108.800 -0.213 0.000 2.179 181 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 181 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 181 G C 0.072 174.716 174.900 -0.427 0.000 0.977 181 G CA 0.048 44.970 45.100 -0.296 0.000 0.641 181 G HN 1.175 nan 8.290 nan 0.000 0.533 182 V N 0.502 120.190 119.914 -0.377 0.000 2.607 182 V HA 0.571 4.692 4.120 0.001 0.000 0.289 182 V C 0.294 176.181 176.094 -0.345 0.000 1.053 182 V CA -0.166 61.934 62.300 -0.333 0.000 0.996 182 V CB 1.375 33.109 31.823 -0.148 0.000 0.995 182 V HN 0.412 nan 8.190 nan 0.000 0.476 183 H N 1.295 120.285 119.070 -0.133 0.000 3.172 183 H HA 0.328 4.885 4.556 0.001 0.000 0.322 183 H C -0.663 174.497 175.328 -0.281 0.000 1.003 183 H CA -0.515 55.361 56.048 -0.286 0.000 1.466 183 H CB 1.430 30.945 29.762 -0.411 0.000 1.673 183 H HN 0.624 nan 8.280 nan 0.000 0.512 184 T N 4.586 119.095 114.554 -0.075 0.000 2.743 184 T HA 0.220 4.570 4.350 0.001 0.000 0.292 184 T C -0.125 174.519 174.700 -0.094 0.000 0.972 184 T CA -0.487 61.637 62.100 0.041 0.000 0.967 184 T CB -0.020 68.909 68.868 0.100 0.000 0.926 184 T HN 0.190 nan 8.240 nan 0.000 0.459 185 F N 4.736 124.749 119.950 0.106 0.000 2.382 185 F HA 0.379 4.907 4.527 0.001 0.000 0.331 185 F C -1.366 174.478 175.800 0.073 0.000 1.121 185 F CA -2.432 55.611 58.000 0.072 0.000 1.183 185 F CB 0.051 39.091 39.000 0.066 0.000 1.207 185 F HN 0.331 nan 8.300 nan 0.000 0.555 186 P HA 0.157 nan 4.420 nan 0.000 0.268 186 P C -0.787 176.628 177.300 0.191 0.000 1.205 186 P CA -0.274 62.922 63.100 0.160 0.000 0.771 186 P CB 0.662 32.437 31.700 0.125 0.000 0.858 187 A N 3.133 126.056 122.820 0.172 0.000 2.406 187 A HA 0.414 4.734 4.320 0.001 0.000 0.243 187 A C 0.363 178.079 177.584 0.220 0.000 1.082 187 A CA -0.250 51.917 52.037 0.217 0.000 0.786 187 A CB -0.029 19.103 19.000 0.220 0.000 1.029 187 A HN 0.493 nan 8.150 nan 0.000 0.495 188 V N -0.002 120.042 119.914 0.216 0.000 2.604 188 V HA 0.596 4.717 4.120 0.001 0.000 0.305 188 V C -0.130 176.033 176.094 0.115 0.000 1.043 188 V CA -0.887 61.505 62.300 0.154 0.000 0.888 188 V CB 1.407 33.281 31.823 0.086 0.000 0.995 188 V HN 0.834 nan 8.190 nan 0.000 0.429 189 L N 3.945 125.183 121.223 0.026 0.000 2.283 189 L HA 0.407 4.748 4.340 0.001 0.000 0.287 189 L C 0.480 177.266 176.870 -0.139 0.000 1.073 189 L CA -0.025 54.681 54.840 -0.224 0.000 0.822 189 L CB 0.995 42.916 42.059 -0.230 0.000 1.186 189 L HN 0.882 nan 8.230 nan 0.000 0.436 190 Q N 1.378 121.086 119.800 -0.153 0.000 2.417 190 Q HA 0.028 4.369 4.340 0.001 0.000 0.241 190 Q C 1.378 177.322 176.000 -0.093 0.000 1.008 190 Q CA 0.258 56.007 55.803 -0.089 0.000 0.901 190 Q CB 1.188 29.885 28.738 -0.067 0.000 1.259 190 Q HN 0.803 nan 8.270 nan 0.000 0.489 191 S N -0.533 115.131 115.700 -0.061 0.000 2.465 191 S HA -0.183 4.288 4.470 0.001 0.000 0.241 191 S C 1.672 176.232 174.600 -0.068 0.000 1.000 191 S CA 1.296 59.463 58.200 -0.056 0.000 0.964 191 S CB -0.298 62.880 63.200 -0.037 0.000 0.763 191 S HN 0.664 nan 8.310 nan 0.000 0.512 192 S N 0.551 116.207 115.700 -0.073 0.000 2.489 192 S HA 0.373 4.844 4.470 0.001 0.000 0.228 192 S C 1.733 176.262 174.600 -0.119 0.000 0.995 192 S CA 0.605 58.757 58.200 -0.079 0.000 0.934 192 S CB -0.749 62.415 63.200 -0.061 0.000 0.771 192 S HN 1.508 nan 8.310 nan 0.000 0.522 193 G N 0.380 109.092 108.800 -0.147 0.000 2.176 193 G HA2 -0.177 3.784 3.960 0.001 0.000 0.232 193 G HA3 -0.177 3.784 3.960 0.001 0.000 0.232 193 G C -0.152 174.611 174.900 -0.228 0.000 0.986 193 G CA 0.118 45.097 45.100 -0.201 0.000 0.643 193 G HN 0.509 nan 8.290 nan 0.000 0.522 194 L N -0.138 120.974 121.223 -0.184 0.000 2.334 194 L HA 0.728 5.069 4.340 0.001 0.000 0.272 194 L C 0.412 177.121 176.870 -0.270 0.000 1.020 194 L CA -1.551 53.210 54.840 -0.132 0.000 0.812 194 L CB 1.070 43.099 42.059 -0.049 0.000 1.264 194 L HN 0.072 nan 8.230 nan 0.000 0.439 195 Y N 0.163 120.282 120.300 -0.301 0.000 2.354 195 Y HA 0.514 5.065 4.550 0.001 0.000 0.322 195 Y C 0.422 176.086 175.900 -0.394 0.000 1.253 195 Y CA -0.330 57.471 58.100 -0.499 0.000 1.272 195 Y CB 1.882 39.711 38.460 -1.053 0.000 1.255 195 Y HN 0.540 nan 8.280 nan 0.000 0.500 196 S N 2.205 117.955 115.700 0.083 0.000 2.543 196 S HA 0.746 5.217 4.470 0.001 0.000 0.273 196 S C -1.731 173.030 174.600 0.268 0.000 1.152 196 S CA -0.877 57.462 58.200 0.232 0.000 0.910 196 S CB 1.091 64.381 63.200 0.151 0.000 1.105 196 S HN 0.722 nan 8.310 nan 0.000 0.465 197 L N -0.465 120.944 121.223 0.310 0.000 2.409 197 L HA 1.033 5.374 4.340 0.001 0.000 0.255 197 L C -0.531 176.468 176.870 0.215 0.000 1.027 197 L CA -0.684 54.306 54.840 0.251 0.000 0.834 197 L CB 1.480 43.700 42.059 0.269 0.000 1.426 197 L HN 0.939 nan 8.230 nan 0.000 0.411 198 S N -0.120 115.723 115.700 0.238 0.000 2.566 198 S HA 0.887 5.358 4.470 0.001 0.000 0.298 198 S C -0.513 174.336 174.600 0.415 0.000 1.083 198 S CA -0.394 57.961 58.200 0.258 0.000 0.978 198 S CB 1.556 64.839 63.200 0.139 0.000 1.073 198 S HN 1.103 nan 8.310 nan 0.000 0.491 199 S N 1.018 116.960 115.700 0.403 0.000 2.672 199 S HA 0.694 5.165 4.470 0.001 0.000 0.291 199 S C -0.640 174.284 174.600 0.541 0.000 1.145 199 S CA -0.384 58.105 58.200 0.482 0.000 1.013 199 S CB 0.544 64.015 63.200 0.452 0.000 1.017 199 S HN 1.645 nan 8.310 nan 0.000 0.487 200 V N 2.300 122.444 119.914 0.384 0.000 3.126 200 V HA 1.021 5.142 4.120 0.001 0.000 0.314 200 V C -0.835 175.122 176.094 -0.228 0.000 1.138 200 V CA -0.701 61.675 62.300 0.127 0.000 1.034 200 V CB 1.597 33.544 31.823 0.206 0.000 1.075 200 V HN 0.819 nan 8.190 nan 0.000 0.442 201 V N 0.556 120.205 119.914 -0.442 0.000 2.891 201 V HA 0.711 4.832 4.120 0.001 0.000 0.304 201 V C -0.421 175.442 176.094 -0.385 0.000 1.171 201 V CA 0.279 62.257 62.300 -0.537 0.000 0.943 201 V CB 2.359 33.642 31.823 -0.900 0.000 1.037 201 V HN 1.245 nan 8.190 nan 0.000 0.427 202 T N 5.812 120.196 114.554 -0.283 0.000 2.859 202 T HA 0.782 5.133 4.350 0.001 0.000 0.281 202 T C -0.495 174.095 174.700 -0.184 0.000 1.005 202 T CA -0.160 61.819 62.100 -0.202 0.000 1.025 202 T CB 1.469 70.263 68.868 -0.124 0.000 0.977 202 T HN 1.250 nan 8.240 nan 0.000 0.458 203 V N 1.615 121.435 119.914 -0.157 0.000 3.130 203 V HA 0.570 4.691 4.120 0.001 0.000 0.310 203 V C -2.464 173.596 176.094 -0.057 0.000 1.158 203 V CA -2.476 59.768 62.300 -0.093 0.000 1.029 203 V CB 1.513 33.288 31.823 -0.079 0.000 1.057 203 V HN 0.416 nan 8.190 nan 0.000 0.436 204 P HA -0.112 nan 4.420 nan 0.000 0.216 204 P C 1.127 178.419 177.300 -0.013 0.000 1.150 204 P CA 2.864 65.956 63.100 -0.014 0.000 0.843 204 P CB 0.199 31.899 31.700 0.000 0.000 0.787 205 S N -3.659 112.037 115.700 -0.007 0.000 1.264 205 S HA -0.164 4.306 4.470 0.001 0.000 0.252 205 S C 1.733 176.345 174.600 0.019 0.000 0.654 205 S CA 1.046 59.243 58.200 -0.005 0.000 1.012 205 S CB -2.253 60.942 63.200 -0.009 0.000 1.021 205 S HN 0.268 nan 8.310 nan 0.000 0.487 206 S N 2.330 118.043 115.700 0.022 0.000 2.356 206 S HA -0.098 4.372 4.470 0.001 0.000 0.223 206 S C 2.015 176.644 174.600 0.049 0.000 1.032 206 S CA 2.053 60.270 58.200 0.028 0.000 1.005 206 S CB -1.226 61.986 63.200 0.020 0.000 0.867 206 S HN 1.639 nan 8.310 nan 0.000 0.449 207 S N 2.568 118.308 115.700 0.068 0.000 2.465 207 S HA 0.061 4.531 4.470 0.001 0.000 0.241 207 S C 1.719 176.421 174.600 0.169 0.000 1.000 207 S CA 0.905 59.167 58.200 0.103 0.000 0.964 207 S CB -1.094 62.187 63.200 0.134 0.000 0.763 207 S HN 0.559 nan 8.310 nan 0.000 0.512 208 L N 0.765 122.084 121.223 0.160 0.000 2.447 208 L HA -0.023 4.318 4.340 0.001 0.000 0.225 208 L C 2.500 179.456 176.870 0.144 0.000 1.148 208 L CA 1.070 56.022 54.840 0.188 0.000 0.808 208 L CB -0.775 41.331 42.059 0.078 0.000 0.928 208 L HN 0.594 nan 8.230 nan 0.000 0.448 209 G N -1.414 107.441 108.800 0.092 0.000 2.784 209 G HA2 -0.066 3.895 3.960 0.001 0.000 0.208 209 G HA3 -0.066 3.895 3.960 0.001 0.000 0.208 209 G C 1.567 176.490 174.900 0.039 0.000 1.120 209 G CA 0.772 45.907 45.100 0.059 0.000 0.774 209 G HN 0.374 nan 8.290 nan 0.000 0.528 210 T N -2.098 112.475 114.554 0.032 0.000 3.021 210 T HA 0.188 4.539 4.350 0.001 0.000 0.245 210 T C 1.076 175.753 174.700 -0.038 0.000 1.028 210 T CA 0.346 62.446 62.100 0.001 0.000 1.139 210 T CB 0.084 68.952 68.868 0.000 0.000 0.884 210 T HN 0.150 nan 8.240 nan 0.000 0.457 211 Q N 3.010 122.769 119.800 -0.069 0.000 2.241 211 Q HA 0.488 4.829 4.340 0.001 0.000 0.254 211 Q C -0.386 175.364 176.000 -0.417 0.000 0.917 211 Q CA -0.403 55.251 55.803 -0.248 0.000 0.919 211 Q CB 1.388 29.933 28.738 -0.322 0.000 1.237 211 Q HN 0.546 nan 8.270 nan 0.000 0.434 212 T N 0.970 115.279 114.554 -0.408 0.000 2.928 212 T HA 0.614 4.965 4.350 0.001 0.000 0.284 212 T C -0.863 173.542 174.700 -0.492 0.000 1.008 212 T CA -0.468 61.466 62.100 -0.278 0.000 1.057 212 T CB 0.558 69.378 68.868 -0.080 0.000 1.018 212 T HN 0.441 nan 8.240 nan 0.000 0.493 213 Y N 0.226 120.604 120.300 0.130 0.000 2.350 213 Y HA 0.608 5.158 4.550 0.001 0.000 0.338 213 Y C 0.527 176.603 175.900 0.294 0.000 0.961 213 Y CA -0.927 57.321 58.100 0.246 0.000 1.100 213 Y CB 2.365 40.969 38.460 0.239 0.000 1.179 213 Y HN 0.869 nan 8.280 nan 0.000 0.454 214 T N 3.194 117.979 114.554 0.385 0.000 2.879 214 T HA 0.494 4.845 4.350 0.001 0.000 0.290 214 T C -0.856 173.733 174.700 -0.185 0.000 0.993 214 T CA -0.649 61.518 62.100 0.112 0.000 0.975 214 T CB -0.045 68.841 68.868 0.030 0.000 0.981 214 T HN 0.873 nan 8.240 nan 0.000 0.439 215 c N 4.553 122.777 118.600 -0.626 0.000 2.347 215 c HA 0.715 5.286 4.570 0.001 0.000 0.353 215 c C 0.126 173.885 174.090 -0.552 0.000 1.273 215 c CA -1.091 54.544 56.329 -1.155 0.000 1.861 215 c CB -1.375 40.247 42.510 -1.480 0.000 2.420 215 c HN 0.904 nan 8.230 nan 0.000 0.542 216 N N 2.244 120.673 118.700 -0.452 0.000 2.439 216 N HA 0.545 5.285 4.740 0.001 0.000 0.249 216 N C -0.797 174.570 175.510 -0.239 0.000 1.003 216 N CA -0.384 52.511 53.050 -0.258 0.000 0.942 216 N CB 1.532 39.917 38.487 -0.170 0.000 1.115 216 N HN 0.657 nan 8.380 nan 0.000 0.505 217 V N 2.202 121.995 119.914 -0.203 0.000 2.435 217 V HA 0.419 4.540 4.120 0.001 0.000 0.290 217 V C -0.184 175.832 176.094 -0.130 0.000 1.030 217 V CA -0.844 61.348 62.300 -0.180 0.000 0.881 217 V CB 1.429 33.136 31.823 -0.194 0.000 0.983 217 V HN 0.769 nan 8.190 nan 0.000 0.445 218 N N 2.018 120.650 118.700 -0.115 0.000 2.480 218 N HA 0.322 5.062 4.740 0.001 0.000 0.289 218 N C -1.131 174.361 175.510 -0.031 0.000 1.073 218 N CA -0.560 52.449 53.050 -0.069 0.000 0.885 218 N CB 1.062 39.511 38.487 -0.063 0.000 1.421 218 N HN 0.944 nan 8.380 nan 0.000 0.503 219 H N 4.781 123.771 119.070 -0.134 0.000 2.643 219 H HA 0.178 4.735 4.556 0.001 0.000 0.259 219 H C 0.433 175.722 175.328 -0.064 0.000 1.298 219 H CA -0.725 55.248 56.048 -0.126 0.000 1.301 219 H CB 0.678 30.363 29.762 -0.128 0.000 1.422 219 H HN 0.520 nan 8.280 nan 0.000 0.521 220 K N 2.902 123.223 120.400 -0.132 0.000 2.059 220 K HA -0.126 4.195 4.320 0.001 0.000 0.212 220 K C -0.943 175.502 176.600 -0.258 0.000 1.050 220 K CA 1.090 57.282 56.287 -0.157 0.000 0.927 220 K CB -1.346 31.096 32.500 -0.098 0.000 0.714 220 K HN 0.541 nan 8.250 nan 0.000 0.447 221 P HA -0.135 nan 4.420 nan 0.000 0.217 221 P C 1.141 178.250 177.300 -0.318 0.000 1.148 221 P CA 1.822 64.706 63.100 -0.359 0.000 0.834 221 P CB -0.010 31.460 31.700 -0.383 0.000 0.783 222 S N -3.698 111.729 115.700 -0.456 0.000 2.559 222 S HA 0.132 4.603 4.470 0.001 0.000 0.226 222 S C 0.429 174.984 174.600 -0.075 0.000 1.000 222 S CA -0.415 57.696 58.200 -0.147 0.000 0.948 222 S CB -0.817 62.407 63.200 0.040 0.000 0.870 222 S HN -0.006 nan 8.310 nan 0.000 0.497 223 N N 1.361 119.996 118.700 -0.109 0.000 2.738 223 N HA -0.113 4.628 4.740 0.001 0.000 0.249 223 N C -1.156 174.338 175.510 -0.027 0.000 1.047 223 N CA 1.273 54.288 53.050 -0.058 0.000 0.707 223 N CB -1.953 36.510 38.487 -0.040 0.000 0.937 223 N HN 0.523 nan 8.380 nan 0.000 0.545 224 T N 1.152 115.700 114.554 -0.011 0.000 2.809 224 T HA 0.366 4.717 4.350 0.001 0.000 0.296 224 T C 0.350 175.043 174.700 -0.012 0.000 1.015 224 T CA -0.516 61.590 62.100 0.010 0.000 0.954 224 T CB 1.774 70.680 68.868 0.063 0.000 0.950 224 T HN 0.016 nan 8.240 nan 0.000 0.450 225 K N 2.525 122.906 120.400 -0.031 0.000 2.323 225 K HA 0.751 5.072 4.320 0.001 0.000 0.259 225 K C -1.201 175.363 176.600 -0.061 0.000 0.947 225 K CA -0.826 55.432 56.287 -0.050 0.000 0.819 225 K CB 2.322 34.795 32.500 -0.046 0.000 1.109 225 K HN 0.281 nan 8.250 nan 0.000 0.429 226 V N 2.473 122.337 119.914 -0.084 0.000 2.808 226 V HA 0.268 4.388 4.120 0.001 0.000 0.308 226 V C -1.257 174.768 176.094 -0.115 0.000 1.099 226 V CA -0.986 61.257 62.300 -0.094 0.000 0.920 226 V CB 2.269 34.026 31.823 -0.111 0.000 1.014 226 V HN 0.730 nan 8.190 nan 0.000 0.425 227 D N 3.685 124.026 120.400 -0.098 0.000 2.425 227 D HA 0.376 5.017 4.640 0.001 0.000 0.240 227 D C -0.571 175.675 176.300 -0.090 0.000 1.080 227 D CA -0.351 53.585 54.000 -0.108 0.000 0.836 227 D CB 2.498 43.252 40.800 -0.078 0.000 1.125 227 D HN 0.490 nan 8.370 nan 0.000 0.525 228 K N 2.486 122.819 120.400 -0.112 0.000 2.483 228 K HA 0.280 4.601 4.320 0.001 0.000 0.256 228 K C -0.373 176.216 176.600 -0.018 0.000 0.961 228 K CA -0.781 55.470 56.287 -0.061 0.000 0.873 228 K CB 1.712 34.174 32.500 -0.064 0.000 1.107 228 K HN 0.223 nan 8.250 nan 0.000 0.432 229 R N 3.634 124.150 120.500 0.027 0.000 2.370 229 R HA 0.161 4.502 4.340 0.001 0.000 0.309 229 R C -1.082 175.295 176.300 0.128 0.000 1.059 229 R CA -0.291 55.860 56.100 0.085 0.000 0.981 229 R CB 0.628 30.969 30.300 0.068 0.000 0.972 229 R HN 0.316 nan 8.270 nan 0.000 0.437 230 V N 6.279 126.323 119.914 0.216 0.000 2.347 230 V HA 0.211 4.332 4.120 0.001 0.000 0.280 230 V C 0.026 176.255 176.094 0.225 0.000 1.021 230 V CA -0.488 61.945 62.300 0.223 0.000 0.847 230 V CB 1.077 33.082 31.823 0.302 0.000 0.990 230 V HN 0.905 nan 8.190 nan 0.000 0.444 231 E N 5.295 125.589 120.200 0.156 0.000 2.316 231 E HA 0.598 4.949 4.350 0.001 0.000 0.258 231 E C -2.408 174.247 176.600 0.092 0.000 0.952 231 E CA -1.896 54.588 56.400 0.141 0.000 0.818 231 E CB 1.424 31.192 29.700 0.114 0.000 1.260 231 E HN 0.233 nan 8.360 nan 0.000 0.416 232 P HA -0.175 nan 4.420 nan 0.000 0.203 232 P C -0.462 176.864 177.300 0.043 0.000 0.968 232 P CA 1.511 64.636 63.100 0.042 0.000 0.904 232 P CB 0.101 31.823 31.700 0.036 0.000 0.646 233 K N -4.559 115.864 120.400 0.039 0.000 3.727 233 K HA 0.141 4.462 4.320 0.001 0.000 0.423 233 K C -0.572 176.046 176.600 0.029 0.000 1.036 233 K CA -0.180 56.128 56.287 0.036 0.000 0.806 233 K CB -0.522 31.996 32.500 0.030 0.000 1.515 233 K HN 0.084 nan 8.250 nan 0.000 0.545 234 S N -0.953 114.763 115.700 0.025 0.000 3.748 234 S HA -0.189 4.282 4.470 0.001 0.000 0.329 234 S C 0.465 175.079 174.600 0.023 0.000 1.104 234 S CA 1.046 59.259 58.200 0.021 0.000 0.954 234 S CB -2.638 60.573 63.200 0.018 0.000 0.910 234 S HN 1.721 nan 8.310 nan 0.000 0.494 235 C N 0.000 119.316 119.300 0.026 0.000 2.653 235 C HA 0.000 4.461 4.460 0.001 0.000 0.325 235 C CA 0.000 59.034 59.018 0.027 0.000 1.963 235 C CB 0.000 27.753 27.740 0.022 0.000 2.134 235 C HN 0.000 nan 8.230 nan 0.000 0.568