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 1tjh_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSXDK 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 0.000 176.328 176.300 0.046 0.000 0.893 1 R CA 0.000 56.119 56.100 0.032 0.000 0.921 1 R CB 0.000 30.318 30.300 0.030 0.000 0.687 2 I N 2.498 123.089 120.570 0.034 0.000 2.342 2 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 2 I C -0.337 175.831 176.117 0.084 0.000 1.010 2 I CA 0.226 61.564 61.300 0.064 0.000 1.308 2 I CB 1.762 39.726 38.000 -0.061 0.000 1.400 2 I HN -0.151 nan 8.210 nan 0.000 0.488 3 T N 7.248 121.882 114.554 0.132 0.000 2.886 3 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 3 T C -0.594 174.214 174.700 0.181 0.000 1.012 3 T CA -0.545 61.630 62.100 0.126 0.000 0.982 3 T CB 1.775 70.697 68.868 0.090 0.000 1.018 3 T HN 0.183 nan 8.240 nan 0.000 0.451 4 L N 2.447 123.769 121.223 0.166 0.000 2.408 4 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 4 L C -0.323 176.629 176.870 0.136 0.000 0.986 4 L CA -0.674 54.276 54.840 0.184 0.000 0.820 4 L CB 2.106 44.256 42.059 0.152 0.000 1.303 4 L HN 0.438 nan 8.230 nan 0.000 0.411 5 K N 1.914 122.389 120.400 0.124 0.000 2.507 5 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 5 K C -1.256 175.413 176.600 0.116 0.000 0.943 5 K CA -0.618 55.733 56.287 0.107 0.000 0.794 5 K CB 1.673 34.222 32.500 0.083 0.000 1.188 5 K HN 0.547 nan 8.250 nan 0.000 0.428 6 E N 1.322 121.603 120.200 0.134 0.000 2.301 6 E HA 0.237 4.587 4.350 -0.000 0.000 0.275 6 E C -0.860 175.832 176.600 0.153 0.000 1.030 6 E CA -0.285 56.235 56.400 0.200 0.000 0.852 6 E CB 1.594 31.450 29.700 0.260 0.000 1.060 6 E HN 0.573 nan 8.360 nan 0.000 0.401 7 S N 0.759 116.551 115.700 0.154 0.000 2.569 7 S HA 0.949 5.419 4.470 -0.000 0.000 0.280 7 S C -0.024 174.611 174.600 0.058 0.000 1.111 7 S CA -0.347 57.903 58.200 0.085 0.000 0.887 7 S CB 2.111 65.347 63.200 0.060 0.000 1.095 7 S HN 0.762 nan 8.310 nan 0.000 0.476 8 G N 0.799 109.610 108.800 0.019 0.000 2.324 8 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 8 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 8 G C -3.497 171.388 174.900 -0.024 0.000 1.297 8 G CA -0.696 44.391 45.100 -0.021 0.000 0.853 8 G HN 0.745 nan 8.290 nan 0.000 0.535 9 P HA 0.335 nan 4.420 nan 0.000 0.280 9 P C -2.041 175.246 177.300 -0.022 0.000 1.244 9 P CA -1.270 61.813 63.100 -0.028 0.000 0.784 9 P CB 2.223 33.903 31.700 -0.034 0.000 0.913 10 P HA 0.067 nan 4.420 nan 0.000 0.231 10 P C 0.072 177.386 177.300 0.024 0.000 1.168 10 P CA 0.538 63.642 63.100 0.007 0.000 0.779 10 P CB 0.493 32.193 31.700 0.001 0.000 0.844 11 L N -0.009 121.229 121.223 0.025 0.000 2.470 11 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 11 L C -1.292 175.605 176.870 0.045 0.000 0.964 11 L CA -0.933 53.943 54.840 0.061 0.000 0.839 11 L CB 2.396 44.506 42.059 0.084 0.000 1.276 11 L HN -0.364 nan 8.230 nan 0.000 0.403 12 V N 3.895 123.839 119.914 0.050 0.000 2.925 12 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 12 V C -0.447 175.668 176.094 0.035 0.000 1.104 12 V CA -1.020 61.293 62.300 0.022 0.000 0.954 12 V CB 2.343 34.156 31.823 -0.017 0.000 1.022 12 V HN 0.669 nan 8.190 nan 0.000 0.427 13 K N 2.964 123.375 120.400 0.018 0.000 2.118 13 K HA 0.464 4.784 4.320 -0.000 0.000 0.267 13 K C -2.654 173.944 176.600 -0.004 0.000 0.991 13 K CA -1.653 54.641 56.287 0.011 0.000 0.916 13 K CB 1.009 33.512 32.500 0.005 0.000 1.041 13 K HN 0.355 nan 8.250 nan 0.000 0.455 14 P HA -0.130 nan 4.420 nan 0.000 0.265 14 P C 0.145 177.434 177.300 -0.019 0.000 1.187 14 P CA 0.931 64.022 63.100 -0.015 0.000 0.766 14 P CB 0.400 32.088 31.700 -0.021 0.000 0.820 15 T N -1.843 112.698 114.554 -0.021 0.000 5.979 15 T HA -0.226 4.124 4.350 -0.000 0.000 0.273 15 T C 0.266 174.949 174.700 -0.029 0.000 2.195 15 T CA 0.843 62.928 62.100 -0.025 0.000 3.693 15 T CB -2.263 66.591 68.868 -0.023 0.000 0.944 15 T HN 0.527 nan 8.240 nan 0.000 1.117 16 Q N 0.810 120.592 119.800 -0.030 0.000 2.222 16 Q HA 0.612 4.952 4.340 -0.000 0.000 0.211 16 Q C -0.208 175.762 176.000 -0.050 0.000 1.013 16 Q CA -0.443 55.339 55.803 -0.036 0.000 0.993 16 Q CB 0.865 29.585 28.738 -0.031 0.000 1.151 16 Q HN 0.404 nan 8.270 nan 0.000 0.544 17 T N 1.578 116.097 114.554 -0.058 0.000 2.767 17 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 17 T C -0.946 173.696 174.700 -0.096 0.000 0.973 17 T CA -0.548 61.506 62.100 -0.078 0.000 0.996 17 T CB 0.529 69.353 68.868 -0.072 0.000 0.927 17 T HN 0.232 nan 8.240 nan 0.000 0.456 18 L N 4.107 125.251 121.223 -0.132 0.000 2.272 18 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 18 L C -0.277 176.467 176.870 -0.210 0.000 1.032 18 L CA 0.156 54.891 54.840 -0.176 0.000 0.810 18 L CB 1.099 43.017 42.059 -0.234 0.000 1.205 18 L HN 0.557 nan 8.230 nan 0.000 0.422 19 T N 6.784 121.227 114.554 -0.186 0.000 2.791 19 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 19 T C -0.294 174.283 174.700 -0.206 0.000 0.999 19 T CA -0.280 61.708 62.100 -0.187 0.000 0.952 19 T CB 0.524 69.322 68.868 -0.116 0.000 0.938 19 T HN 0.434 nan 8.240 nan 0.000 0.444 20 L N 2.964 124.002 121.223 -0.308 0.000 2.334 20 L HA 0.627 4.967 4.340 -0.000 0.000 0.276 20 L C 0.187 176.996 176.870 -0.101 0.000 1.014 20 L CA -0.797 53.877 54.840 -0.278 0.000 0.815 20 L CB 1.916 43.621 42.059 -0.590 0.000 1.268 20 L HN 0.538 nan 8.230 nan 0.000 0.428 21 T N 0.831 115.462 114.554 0.129 0.000 2.824 21 T HA 0.255 4.605 4.350 -0.000 0.000 0.282 21 T C -0.910 174.023 174.700 0.389 0.000 0.993 21 T CA -0.362 61.882 62.100 0.240 0.000 0.967 21 T CB 1.634 70.568 68.868 0.111 0.000 0.960 21 T HN 0.602 nan 8.240 nan 0.000 0.441 22 c N 3.691 122.550 118.600 0.431 0.000 2.281 22 c HA 0.721 5.291 4.570 -0.000 0.000 0.323 22 c C 0.070 174.280 174.090 0.201 0.000 1.270 22 c CA -0.317 56.176 56.329 0.272 0.000 1.559 22 c CB -0.934 41.646 42.510 0.117 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.560 121.329 115.700 0.115 0.000 2.454 23 S HA 0.838 5.308 4.470 -0.000 0.000 0.306 23 S C -0.708 173.903 174.600 0.019 0.000 1.100 23 S CA -0.397 57.775 58.200 -0.047 0.000 1.087 23 S CB 0.854 64.021 63.200 -0.055 0.000 1.019 23 S HN 0.743 nan 8.310 nan 0.000 0.480 24 F N -0.223 119.675 119.950 -0.087 0.000 2.650 24 F HA 0.928 5.455 4.527 -0.000 0.000 0.320 24 F C -0.248 175.430 175.800 -0.203 0.000 1.091 24 F CA -1.056 56.872 58.000 -0.121 0.000 0.962 24 F CB 1.237 40.154 39.000 -0.138 0.000 1.363 24 F HN 0.521 nan 8.300 nan 0.000 0.482 25 S N -0.978 114.797 115.700 0.125 0.000 2.579 25 S HA 0.750 5.220 4.470 -0.000 0.000 0.272 25 S C -0.035 174.630 174.600 0.108 0.000 1.141 25 S CA -0.372 57.846 58.200 0.030 0.000 0.843 25 S CB 1.201 64.403 63.200 0.003 0.000 1.122 25 S HN 2.417 nan 8.310 nan 0.000 0.468 26 G N 0.175 109.024 108.800 0.082 0.000 2.213 26 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.226 26 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.226 26 G C -0.203 174.832 174.900 0.226 0.000 0.992 26 G CA 0.349 45.529 45.100 0.134 0.000 0.632 26 G HN 1.989 nan 8.290 nan 0.000 0.511 27 F N -0.501 119.498 119.950 0.081 0.000 2.779 27 F HA 0.864 5.391 4.527 -0.000 0.000 0.316 27 F C -0.575 175.353 175.800 0.213 0.000 1.164 27 F CA -0.900 57.146 58.000 0.077 0.000 0.924 27 F CB 1.290 40.266 39.000 -0.040 0.000 1.348 27 F HN 0.523 nan 8.300 nan 0.000 0.467 28 S N 0.994 116.873 115.700 0.298 0.000 2.526 28 S HA 0.495 4.965 4.470 -0.000 0.000 0.293 28 S C 0.001 174.810 174.600 0.349 0.000 1.092 28 S CA -0.766 57.563 58.200 0.214 0.000 0.980 28 S CB 1.581 64.876 63.200 0.159 0.000 1.048 28 S HN 0.942 nan 8.310 nan 0.000 0.483 29 L N 3.600 125.011 121.223 0.314 0.000 2.633 29 L HA 0.055 4.395 4.340 -0.000 0.000 0.235 29 L C 2.083 179.074 176.870 0.200 0.000 1.163 29 L CA 0.526 55.542 54.840 0.295 0.000 0.859 29 L CB -0.138 42.098 42.059 0.295 0.000 0.973 29 L HN 0.756 nan 8.230 nan 0.000 0.451 30 S N -1.146 114.664 115.700 0.184 0.000 2.558 30 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 30 S C 0.475 175.173 174.600 0.163 0.000 0.975 30 S CA -0.358 57.930 58.200 0.146 0.000 0.912 30 S CB -0.137 63.135 63.200 0.121 0.000 0.776 30 S HN 0.300 nan 8.310 nan 0.000 0.526 31 D N 1.599 122.115 120.400 0.194 0.000 2.458 31 D HA 0.051 4.691 4.640 -0.000 0.000 0.243 31 D C -0.228 176.174 176.300 0.170 0.000 1.146 31 D CA -0.025 54.094 54.000 0.198 0.000 0.877 31 D CB 0.112 41.046 40.800 0.224 0.000 1.176 31 D HN 0.275 nan 8.370 nan 0.000 0.461 32 F N 1.696 121.686 119.950 0.066 0.000 2.593 32 F HA 0.190 4.717 4.527 0.000 0.000 0.393 32 F C 1.650 177.467 175.800 0.028 0.000 1.037 32 F CA 1.010 59.035 58.000 0.042 0.000 1.195 32 F CB 0.087 39.102 39.000 0.025 0.000 1.034 32 F HN 0.578 nan 8.300 nan 0.000 0.552 33 G N 3.959 112.287 108.800 -0.787 0.000 2.196 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.268 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.268 33 G C 0.297 175.089 174.900 -0.180 0.000 0.975 33 G CA 0.231 44.978 45.100 -0.588 0.000 0.648 33 G HN 0.930 nan 8.290 nan 0.000 0.538 34 V N 0.166 120.020 119.914 -0.100 0.000 3.432 34 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 34 V C 1.017 177.071 176.094 -0.068 0.000 1.107 34 V CA 1.538 63.766 62.300 -0.120 0.000 1.153 34 V CB 1.504 33.297 31.823 -0.049 0.000 1.072 34 V HN 1.734 nan 8.190 nan 0.000 0.485 35 G N 2.587 111.137 108.800 -0.417 0.000 2.466 35 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 35 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 35 G C -2.268 172.340 174.900 -0.487 0.000 1.460 35 G CA -0.804 44.082 45.100 -0.358 0.000 0.791 35 G HN 0.756 nan 8.290 nan 0.000 0.505 36 W N -0.230 120.882 121.300 -0.314 0.000 2.702 36 W HA 0.762 5.422 4.660 -0.000 0.000 0.331 36 W C -0.645 175.741 176.519 -0.222 0.000 1.049 36 W CA -0.607 56.626 57.345 -0.186 0.000 1.230 36 W CB 2.222 31.623 29.460 -0.098 0.000 1.408 36 W HN 0.349 nan 8.180 nan 0.000 0.492 37 I N 3.159 123.839 120.570 0.182 0.000 2.582 37 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 37 I C -0.288 176.020 176.117 0.319 0.000 1.066 37 I CA -1.224 60.206 61.300 0.215 0.000 1.053 37 I CB 1.971 40.136 38.000 0.275 0.000 1.241 37 I HN 0.399 nan 8.210 nan 0.000 0.421 38 R N 3.545 124.124 120.500 0.132 0.000 2.832 38 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 38 R C -0.904 175.421 176.300 0.042 0.000 0.996 38 R CA -0.922 55.093 56.100 -0.143 0.000 0.977 38 R CB 1.524 31.471 30.300 -0.589 0.000 1.168 38 R HN 0.600 nan 8.270 nan 0.000 0.482 39 Q N 2.113 121.915 119.800 0.003 0.000 2.533 39 Q HA 0.349 4.689 4.340 -0.000 0.000 0.251 39 Q C -2.439 173.574 176.000 0.021 0.000 0.966 39 Q CA -2.334 53.530 55.803 0.102 0.000 0.714 39 Q CB 2.015 30.922 28.738 0.282 0.000 1.284 39 Q HN 0.514 nan 8.270 nan 0.000 0.478 40 P HA 0.166 nan 4.420 nan 0.000 0.272 40 P C -2.554 174.776 177.300 0.050 0.000 1.223 40 P CA -1.340 61.773 63.100 0.022 0.000 0.784 40 P CB -0.015 31.702 31.700 0.027 0.000 0.923 41 P HA -0.079 nan 4.420 nan 0.000 0.257 41 P C 1.080 178.419 177.300 0.064 0.000 1.153 41 P CA 1.797 64.939 63.100 0.071 0.000 0.762 41 P CB -0.596 31.157 31.700 0.088 0.000 0.743 42 G N 2.080 110.917 108.800 0.062 0.000 2.258 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.274 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.274 42 G C 0.090 175.019 174.900 0.048 0.000 1.021 42 G CA 0.324 45.456 45.100 0.054 0.000 0.798 42 G HN 0.543 nan 8.290 nan 0.000 0.507 43 K N -0.886 119.545 120.400 0.052 0.000 2.349 43 K HA 0.822 5.142 4.320 -0.000 0.000 0.243 43 K C 0.531 177.163 176.600 0.053 0.000 1.058 43 K CA -0.501 55.816 56.287 0.048 0.000 0.871 43 K CB 1.476 34.005 32.500 0.048 0.000 1.337 43 K HN 0.426 nan 8.250 nan 0.000 0.469 44 A N 0.798 123.649 122.820 0.052 0.000 2.280 44 A HA 0.394 4.714 4.320 -0.000 0.000 0.268 44 A C -0.078 177.555 177.584 0.082 0.000 1.111 44 A CA -0.458 51.612 52.037 0.055 0.000 0.814 44 A CB -0.080 18.950 19.000 0.049 0.000 1.093 44 A HN 0.556 nan 8.150 nan 0.000 0.498 45 L N 0.421 121.700 121.223 0.093 0.000 2.456 45 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 45 L C 0.645 177.616 176.870 0.169 0.000 1.189 45 L CA 0.337 55.269 54.840 0.153 0.000 0.846 45 L CB 0.399 42.558 42.059 0.166 0.000 1.111 45 L HN 0.813 nan 8.230 nan 0.000 0.475 46 E N 2.296 122.611 120.200 0.193 0.000 2.244 46 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 46 E C -1.543 175.208 176.600 0.252 0.000 0.884 46 E CA -0.782 55.734 56.400 0.192 0.000 0.777 46 E CB 1.140 30.912 29.700 0.121 0.000 1.197 46 E HN 0.464 nan 8.360 nan 0.000 0.416 47 W N 6.373 127.734 121.300 0.101 0.000 2.253 47 W HA 0.156 4.816 4.660 -0.000 0.000 0.322 47 W C -0.220 176.366 176.519 0.112 0.000 1.342 47 W CA 0.083 57.486 57.345 0.097 0.000 1.218 47 W CB 0.549 30.050 29.460 0.067 0.000 1.205 47 W HN 0.670 nan 8.180 nan 0.000 0.551 48 L N 4.360 125.305 121.223 -0.464 0.000 2.435 48 L HA 0.562 4.902 4.340 -0.000 0.000 0.195 48 L C 0.866 177.294 176.870 -0.738 0.000 1.072 48 L CA 0.338 54.957 54.840 -0.368 0.000 0.833 48 L CB -0.641 41.364 42.059 -0.090 0.000 1.081 48 L HN 0.497 nan 8.230 nan 0.000 0.485 49 A N -0.384 121.765 122.820 -1.118 0.000 2.544 49 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 49 A C -1.940 175.244 177.584 -0.667 0.000 1.055 49 A CA -0.317 51.168 52.037 -0.920 0.000 0.651 49 A CB 1.678 20.521 19.000 -0.263 0.000 1.296 49 A HN 0.022 nan 8.150 nan 0.000 0.431 50 I N 0.130 120.472 120.570 -0.380 0.000 2.841 50 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 50 I C -1.839 174.058 176.117 -0.366 0.000 1.304 50 I CA -0.782 60.348 61.300 -0.283 0.000 1.019 50 I CB 1.779 39.700 38.000 -0.132 0.000 1.282 50 I HN 0.850 nan 8.210 nan 0.000 0.432 51 I N 5.701 126.021 120.570 -0.416 0.000 2.730 51 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 51 I C -1.607 174.245 176.117 -0.441 0.000 1.089 51 I CA -0.388 60.728 61.300 -0.307 0.000 1.041 51 I CB 1.890 39.835 38.000 -0.091 0.000 1.235 51 I HN 0.555 nan 8.210 nan 0.000 0.423 52 Y N 2.848 123.119 120.300 -0.048 0.000 2.650 52 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 52 Y C 1.560 177.431 175.900 -0.048 0.000 1.082 52 Y CA -0.060 57.996 58.100 -0.074 0.000 1.171 52 Y CB 1.555 39.947 38.460 -0.113 0.000 1.326 52 Y HN 0.614 nan 8.280 nan 0.000 0.513 53 S N -0.607 115.168 115.700 0.125 0.000 2.402 53 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 53 S C 0.922 175.555 174.600 0.056 0.000 1.030 53 S CA 1.853 60.095 58.200 0.070 0.000 1.003 53 S CB -0.554 62.657 63.200 0.019 0.000 0.813 53 S HN 0.821 nan 8.310 nan 0.000 0.477 54 D N -0.138 120.282 120.400 0.034 0.000 2.328 54 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 54 D C 0.339 176.670 176.300 0.052 0.000 1.072 54 D CA 0.500 54.516 54.000 0.026 0.000 0.850 54 D CB -0.549 40.236 40.800 -0.025 0.000 0.922 54 D HN 0.300 nan 8.370 nan 0.000 0.516 55 D N -0.617 119.830 120.400 0.079 0.000 3.006 55 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 55 D C -0.622 175.728 176.300 0.084 0.000 1.075 55 D CA 0.959 55.005 54.000 0.076 0.000 1.000 55 D CB -1.171 39.666 40.800 0.061 0.000 1.097 55 D HN 0.421 nan 8.370 nan 0.000 0.426 56 D N 0.497 120.966 120.400 0.116 0.000 2.399 56 D HA 0.392 5.032 4.640 -0.000 0.000 0.241 56 D C 0.245 176.657 176.300 0.187 0.000 1.133 56 D CA 0.425 54.504 54.000 0.132 0.000 0.890 56 D CB 0.481 41.339 40.800 0.096 0.000 1.201 56 D HN 0.412 nan 8.370 nan 0.000 0.432 57 K N 1.082 121.540 120.400 0.096 0.000 2.568 57 K HA 0.649 4.969 4.320 -0.000 0.000 0.273 57 K C -1.015 175.508 176.600 -0.127 0.000 0.951 57 K CA -1.155 55.101 56.287 -0.052 0.000 0.854 57 K CB 1.672 34.065 32.500 -0.178 0.000 1.424 57 K HN 0.184 nan 8.250 nan 0.000 0.427 58 R N 1.060 121.415 120.500 -0.243 0.000 2.740 58 R HA 0.467 4.807 4.340 -0.000 0.000 0.273 58 R C -1.428 174.645 176.300 -0.380 0.000 0.998 58 R CA -0.757 55.256 56.100 -0.145 0.000 0.900 58 R CB 1.384 31.814 30.300 0.216 0.000 1.223 58 R HN 0.739 nan 8.270 nan 0.000 0.466 59 Y N -0.991 119.411 120.300 0.170 0.000 2.545 59 Y HA 0.312 4.862 4.550 -0.000 0.000 0.348 59 Y C 0.687 176.720 175.900 0.222 0.000 1.002 59 Y CA -0.866 57.269 58.100 0.058 0.000 1.039 59 Y CB 1.957 40.429 38.460 0.020 0.000 1.271 59 Y HN 0.529 nan 8.280 nan 0.000 0.467 60 S N 4.332 120.227 115.700 0.325 0.000 2.544 60 S HA 0.027 4.497 4.470 -0.000 0.000 0.290 60 S C -1.343 173.416 174.600 0.266 0.000 1.276 60 S CA -1.025 57.403 58.200 0.381 0.000 1.075 60 S CB 0.526 63.886 63.200 0.266 0.000 0.849 60 S HN 0.537 nan 8.310 nan 0.000 0.494 61 P HA -0.133 nan 4.420 nan 0.000 0.218 61 P C 1.280 178.646 177.300 0.110 0.000 1.148 61 P CA 1.481 64.675 63.100 0.158 0.000 0.822 61 P CB -0.283 31.494 31.700 0.129 0.000 0.784 62 S N -1.371 114.393 115.700 0.106 0.000 2.561 62 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 62 S C 1.618 176.251 174.600 0.055 0.000 0.977 62 S CA 0.284 58.528 58.200 0.072 0.000 0.926 62 S CB -0.950 62.292 63.200 0.071 0.000 0.769 62 S HN 0.144 nan 8.310 nan 0.000 0.533 63 L N 1.060 122.321 121.223 0.063 0.000 2.966 63 L HA 0.324 4.664 4.340 -0.000 0.000 0.262 63 L C 1.875 178.728 176.870 -0.029 0.000 1.165 63 L CA 0.277 55.130 54.840 0.023 0.000 0.978 63 L CB -0.197 41.885 42.059 0.038 0.000 1.337 63 L HN 0.320 nan 8.230 nan 0.000 0.563 64 N N 0.560 119.261 118.700 0.001 0.000 2.192 64 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 64 N C 1.680 177.077 175.510 -0.188 0.000 1.013 64 N CA 2.310 55.313 53.050 -0.078 0.000 0.863 64 N CB -0.221 38.301 38.487 0.058 0.000 0.990 64 N HN 0.324 nan 8.380 nan 0.000 0.430 65 T N -3.266 111.225 114.554 -0.106 0.000 3.023 65 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 65 T C 1.652 176.270 174.700 -0.137 0.000 1.093 65 T CA 0.500 62.534 62.100 -0.110 0.000 1.129 65 T CB -0.162 68.671 68.868 -0.058 0.000 0.899 65 T HN 0.256 nan 8.240 nan 0.000 0.491 66 R N 0.039 120.456 120.500 -0.140 0.000 2.334 66 R HA 0.428 4.768 4.340 -0.000 0.000 0.212 66 R C 0.024 176.211 176.300 -0.188 0.000 0.897 66 R CA -0.039 55.980 56.100 -0.134 0.000 1.056 66 R CB 0.258 30.507 30.300 -0.084 0.000 1.046 66 R HN 0.369 nan 8.270 nan 0.000 0.513 67 L N 0.608 121.654 121.223 -0.296 0.000 2.334 67 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 67 L C -0.360 176.162 176.870 -0.580 0.000 1.014 67 L CA -0.499 54.126 54.840 -0.358 0.000 0.815 67 L CB 2.261 44.165 42.059 -0.257 0.000 1.268 67 L HN -0.153 nan 8.230 nan 0.000 0.428 68 T N 3.399 117.799 114.554 -0.258 0.000 2.991 68 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 68 T C -0.871 173.904 174.700 0.126 0.000 1.015 68 T CA -0.298 61.757 62.100 -0.076 0.000 1.007 68 T CB 1.915 70.738 68.868 -0.076 0.000 1.034 68 T HN 0.382 nan 8.240 nan 0.000 0.446 69 I N 3.654 124.422 120.570 0.329 0.000 2.474 69 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 69 I C -0.165 176.025 176.117 0.122 0.000 1.005 69 I CA -0.202 61.199 61.300 0.168 0.000 1.113 69 I CB 1.565 39.641 38.000 0.126 0.000 1.289 69 I HN 0.825 nan 8.210 nan 0.000 0.436 70 T N 3.495 118.109 114.554 0.100 0.000 2.838 70 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 70 T C -1.057 173.708 174.700 0.109 0.000 1.113 70 T CA -0.925 61.228 62.100 0.089 0.000 1.008 70 T CB 2.113 71.020 68.868 0.064 0.000 1.259 70 T HN 0.731 nan 8.240 nan 0.000 0.520 71 K N -0.346 120.112 120.400 0.096 0.000 2.536 71 K HA 0.682 5.002 4.320 -0.000 0.000 0.269 71 K C -2.111 174.538 176.600 0.082 0.000 0.965 71 K CA -0.896 55.459 56.287 0.113 0.000 0.860 71 K CB 2.234 34.812 32.500 0.131 0.000 1.423 71 K HN 0.553 nan 8.250 nan 0.000 0.438 72 D N 1.820 122.265 120.400 0.075 0.000 2.358 72 D HA 0.084 4.724 4.640 -0.000 0.000 0.253 72 D C 0.434 176.754 176.300 0.033 0.000 1.288 72 D CA -0.369 53.654 54.000 0.039 0.000 0.950 72 D CB 1.692 42.498 40.800 0.010 0.000 1.197 72 D HN 0.695 nan 8.370 nan 0.000 0.550 73 T N -0.492 114.096 114.554 0.056 0.000 2.977 73 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 73 T C 1.599 176.308 174.700 0.014 0.000 1.105 73 T CA 1.376 63.516 62.100 0.066 0.000 1.116 73 T CB -0.087 68.833 68.868 0.087 0.000 0.878 73 T HN 0.226 nan 8.240 nan 0.000 0.509 74 S N 0.602 116.297 115.700 -0.007 0.000 2.528 74 S HA 0.213 4.683 4.470 -0.000 0.000 0.219 74 S C 1.635 176.193 174.600 -0.071 0.000 0.985 74 S CA -0.247 57.936 58.200 -0.028 0.000 0.914 74 S CB -0.173 63.018 63.200 -0.015 0.000 0.776 74 S HN 0.563 nan 8.310 nan 0.000 0.526 75 K N 0.546 120.887 120.400 -0.100 0.000 2.374 75 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 75 K C -0.415 175.999 176.600 -0.309 0.000 1.040 75 K CA -0.136 56.059 56.287 -0.154 0.000 1.085 75 K CB 0.156 32.591 32.500 -0.109 0.000 0.873 75 K HN 0.172 nan 8.250 nan 0.000 0.539 76 N N 2.582 121.036 118.700 -0.410 0.000 2.740 76 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 76 N C -1.360 173.371 175.510 -1.298 0.000 1.062 76 N CA 1.006 53.416 53.050 -1.066 0.000 0.704 76 N CB -0.861 36.977 38.487 -1.081 0.000 0.968 76 N HN 0.367 nan 8.380 nan 0.000 0.547 77 Q N -1.077 118.449 119.800 -0.458 0.000 2.423 77 Q HA 0.761 5.101 4.340 -0.000 0.000 0.278 77 Q C -0.952 175.147 176.000 0.165 0.000 1.097 77 Q CA -0.889 54.838 55.803 -0.126 0.000 0.809 77 Q CB 2.886 31.575 28.738 -0.081 0.000 1.391 77 Q HN 0.018 nan 8.270 nan 0.000 0.428 78 V N 1.628 121.710 119.914 0.281 0.000 2.709 78 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 78 V C -0.881 175.428 176.094 0.358 0.000 1.062 78 V CA -0.688 61.802 62.300 0.317 0.000 0.901 78 V CB 2.224 34.261 31.823 0.358 0.000 1.003 78 V HN 0.527 nan 8.190 nan 0.000 0.425 79 V N 5.346 125.408 119.914 0.246 0.000 2.555 79 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 79 V C -0.745 175.342 176.094 -0.012 0.000 1.038 79 V CA -0.691 61.687 62.300 0.129 0.000 0.887 79 V CB 1.910 33.758 31.823 0.042 0.000 0.991 79 V HN 0.655 nan 8.190 nan 0.000 0.434 80 L N 5.833 126.860 121.223 -0.327 0.000 2.333 80 L HA 0.760 5.100 4.340 -0.000 0.000 0.280 80 L C -0.647 175.978 176.870 -0.409 0.000 1.004 80 L CA 0.051 54.567 54.840 -0.539 0.000 0.820 80 L CB 1.788 43.047 42.059 -1.333 0.000 1.247 80 L HN 0.446 nan 8.230 nan 0.000 0.416 81 V N 5.366 125.126 119.914 -0.257 0.000 2.667 81 V HA 0.930 5.050 4.120 -0.000 0.000 0.308 81 V C -0.511 175.459 176.094 -0.207 0.000 1.048 81 V CA -0.179 61.995 62.300 -0.211 0.000 0.928 81 V CB 1.964 33.705 31.823 -0.137 0.000 1.004 81 V HN 0.788 nan 8.190 nan 0.000 0.444 82 V N 0.644 120.537 119.914 -0.034 0.000 3.175 82 V HA 0.888 5.008 4.120 -0.000 0.000 0.264 82 V C -0.822 175.267 176.094 -0.009 0.000 1.816 82 V CA -0.235 62.052 62.300 -0.021 0.000 0.989 82 V CB 1.389 33.195 31.823 -0.029 0.000 1.332 82 V HN 1.300 nan 8.190 nan 0.000 0.466 83 S N 0.267 115.970 115.700 0.006 0.000 2.651 83 S HA 0.805 5.275 4.470 -0.000 0.000 0.279 83 S C -2.384 172.229 174.600 0.022 0.000 1.148 83 S CA -0.882 57.322 58.200 0.006 0.000 0.837 83 S CB 2.155 65.357 63.200 0.003 0.000 1.138 83 S HN 0.790 nan 8.310 nan 0.000 0.478 84 P HA -0.059 nan 4.420 nan 0.000 0.220 84 P C 1.442 178.768 177.300 0.043 0.000 1.144 84 P CA 0.749 63.865 63.100 0.028 0.000 0.800 84 P CB -0.275 31.425 31.700 -0.000 0.000 0.772 85 V N 1.005 120.940 119.914 0.035 0.000 2.720 85 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 85 V C 1.779 177.912 176.094 0.066 0.000 1.082 85 V CA 1.808 64.133 62.300 0.043 0.000 1.101 85 V CB -1.165 30.678 31.823 0.032 0.000 0.693 85 V HN 0.136 nan 8.190 nan 0.000 0.479 86 D N -0.548 119.902 120.400 0.083 0.000 2.349 86 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 86 D C 0.920 177.339 176.300 0.198 0.000 1.029 86 D CA 0.295 54.380 54.000 0.142 0.000 0.879 86 D CB 0.015 40.893 40.800 0.130 0.000 0.906 86 D HN 0.345 nan 8.370 nan 0.000 0.528 87 T N 1.450 116.091 114.554 0.145 0.000 2.867 87 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 87 T C 0.246 175.031 174.700 0.142 0.000 0.989 87 T CA 0.080 62.278 62.100 0.163 0.000 1.159 87 T CB 0.872 69.824 68.868 0.139 0.000 0.928 87 T HN 0.168 nan 8.240 nan 0.000 0.538 88 A N 3.282 126.207 122.820 0.175 0.000 2.490 88 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 88 A C -0.507 177.096 177.584 0.032 0.000 1.047 88 A CA -0.967 51.083 52.037 0.022 0.000 0.632 88 A CB 0.822 19.700 19.000 -0.204 0.000 1.323 88 A HN 0.535 nan 8.150 nan 0.000 0.448 89 T N 1.413 115.905 114.554 -0.103 0.000 2.744 89 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 89 T C -1.331 173.148 174.700 -0.368 0.000 0.957 89 T CA 0.471 62.467 62.100 -0.174 0.000 1.002 89 T CB -0.114 68.601 68.868 -0.254 0.000 0.919 89 T HN 0.325 nan 8.240 nan 0.000 0.468 90 Y N 2.774 122.936 120.300 -0.229 0.000 2.330 90 Y HA 0.577 5.127 4.550 -0.000 0.000 0.336 90 Y C -0.232 175.610 175.900 -0.095 0.000 1.036 90 Y CA -1.205 56.880 58.100 -0.025 0.000 1.125 90 Y CB 0.761 39.304 38.460 0.139 0.000 1.194 90 Y HN 0.534 nan 8.280 nan 0.000 0.469 91 F N 1.975 122.152 119.950 0.378 0.000 2.546 91 F HA 0.626 5.153 4.527 -0.000 0.000 0.320 91 F C -0.061 175.677 175.800 -0.104 0.000 1.076 91 F CA -1.223 56.908 58.000 0.219 0.000 0.928 91 F CB 1.193 40.399 39.000 0.345 0.000 1.189 91 F HN 0.510 nan 8.300 nan 0.000 0.465 92 c N 0.915 119.362 118.600 -0.256 0.000 2.399 92 c HA 1.021 5.591 4.570 -0.000 0.000 0.348 92 c C -0.256 173.535 174.090 -0.498 0.000 1.183 92 c CA -0.750 55.069 56.329 -0.850 0.000 2.023 92 c CB 0.619 42.338 42.510 -1.319 0.000 2.361 92 c HN 1.151 nan 8.230 nan 0.000 0.521 93 A N 0.706 123.157 122.820 -0.616 0.000 2.594 93 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 93 A C -1.095 176.211 177.584 -0.465 0.000 1.071 93 A CA -0.340 51.336 52.037 -0.602 0.000 0.685 93 A CB 0.862 19.126 19.000 -1.227 0.000 1.285 93 A HN 1.189 nan 8.150 nan 0.000 0.405 94 H N 1.694 120.473 119.070 -0.485 0.000 2.525 94 H HA 0.580 5.136 4.556 -0.000 0.000 0.339 94 H C -0.547 174.518 175.328 -0.438 0.000 1.109 94 H CA -0.044 55.671 56.048 -0.556 0.000 1.352 94 H CB 0.833 30.186 29.762 -0.682 0.000 1.461 94 H HN 0.717 nan 8.280 nan 0.000 0.533 95 R N 4.655 124.588 120.500 -0.944 0.000 2.502 95 R HA 0.275 4.615 4.340 -0.000 0.000 0.300 95 R C -0.486 175.318 176.300 -0.828 0.000 0.984 95 R CA -0.793 54.926 56.100 -0.634 0.000 0.882 95 R CB 1.169 31.258 30.300 -0.351 0.000 1.180 95 R HN 0.754 nan 8.270 nan 0.000 0.444 96 R N 1.339 121.520 120.500 -0.531 0.000 2.694 96 R HA 0.146 4.486 4.340 -0.000 0.000 0.268 96 R C 0.589 176.779 176.300 -0.185 0.000 1.061 96 R CA 0.384 56.299 56.100 -0.307 0.000 1.133 96 R CB 0.709 30.962 30.300 -0.078 0.000 1.020 96 R HN 0.727 nan 8.270 nan 0.000 0.475 97 G N 2.072 110.810 108.800 -0.103 0.000 2.557 97 G HA2 0.345 4.305 3.960 -0.000 0.000 0.292 97 G HA3 0.345 4.305 3.960 -0.000 0.000 0.292 97 G C -2.261 172.650 174.900 0.018 0.000 1.237 97 G CA -1.079 43.990 45.100 -0.051 0.000 0.978 97 G HN 0.392 nan 8.290 nan 0.000 0.498 98 P HA 0.148 nan 4.420 nan 0.000 0.274 98 P C 0.398 177.756 177.300 0.097 0.000 1.246 98 P CA -0.127 63.021 63.100 0.081 0.000 0.795 98 P CB 0.718 32.479 31.700 0.102 0.000 1.006 99 T N 0.832 115.420 114.554 0.056 0.000 3.728 99 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 99 T C 0.796 175.518 174.700 0.037 0.000 1.177 99 T CA 0.676 62.802 62.100 0.042 0.000 0.987 99 T CB -0.891 67.991 68.868 0.023 0.000 1.012 99 T HN 0.206 nan 8.240 nan 0.000 0.581 100 M N 2.887 122.520 119.600 0.054 0.000 2.261 100 M HA 0.171 4.651 4.480 -0.000 0.000 0.349 100 M C 0.951 177.332 176.300 0.134 0.000 1.305 100 M CA -1.202 54.066 55.300 -0.053 0.000 1.240 100 M CB 0.682 33.128 32.600 -0.257 0.000 1.394 100 M HN 0.167 nan 8.290 nan 0.000 0.438 101 D N 1.885 122.332 120.400 0.078 0.000 2.269 101 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 101 D C 0.131 176.544 176.300 0.188 0.000 0.963 101 D CA 0.659 54.743 54.000 0.140 0.000 0.864 101 D CB 0.345 41.201 40.800 0.095 0.000 0.936 101 D HN 0.300 nan 8.370 nan 0.000 0.505 102 V N 0.267 120.278 119.914 0.161 0.000 2.623 102 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 102 V C -1.286 174.904 176.094 0.161 0.000 1.054 102 V CA -1.067 61.338 62.300 0.175 0.000 0.882 102 V CB 1.554 33.396 31.823 0.032 0.000 1.002 102 V HN 0.014 nan 8.190 nan 0.000 0.424 103 W N 1.919 123.195 121.300 -0.040 0.000 2.639 103 W HA 0.781 5.441 4.660 0.000 0.000 0.347 103 W C 0.768 177.303 176.519 0.027 0.000 1.067 103 W CA -0.515 56.806 57.345 -0.039 0.000 1.218 103 W CB 1.535 30.920 29.460 -0.124 0.000 1.393 103 W HN 0.779 nan 8.180 nan 0.000 0.557 104 G N 0.467 109.441 108.800 0.290 0.000 2.616 104 G HA2 0.217 4.177 3.960 -0.000 0.000 0.268 104 G HA3 0.217 4.177 3.960 -0.000 0.000 0.268 104 G C 0.677 175.793 174.900 0.361 0.000 1.213 104 G CA -0.393 44.858 45.100 0.252 0.000 0.926 104 G HN 0.641 nan 8.290 nan 0.000 0.523 105 Q N -0.656 119.303 119.800 0.265 0.000 2.170 105 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 105 Q C 1.036 177.234 176.000 0.331 0.000 0.976 105 Q CA 0.843 56.803 55.803 0.261 0.000 0.858 105 Q CB -0.251 28.581 28.738 0.156 0.000 0.907 105 Q HN 1.595 nan 8.270 nan 0.000 0.433 106 G N 1.238 110.186 108.800 0.247 0.000 2.788 106 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 106 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 106 G C -1.334 173.518 174.900 -0.080 0.000 1.147 106 G CA -0.271 44.758 45.100 -0.117 0.000 0.755 106 G HN 0.420 nan 8.290 nan 0.000 0.634 107 I N 1.474 121.997 120.570 -0.079 0.000 2.466 107 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 107 I C 0.243 176.376 176.117 0.026 0.000 1.026 107 I CA -0.754 60.555 61.300 0.015 0.000 1.078 107 I CB 1.716 39.765 38.000 0.082 0.000 1.249 107 I HN 0.584 nan 8.210 nan 0.000 0.429 108 T N 6.849 121.415 114.554 0.020 0.000 2.749 108 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 108 T C -0.320 174.428 174.700 0.081 0.000 0.936 108 T CA -0.270 61.861 62.100 0.050 0.000 1.060 108 T CB 0.914 69.797 68.868 0.026 0.000 0.904 108 T HN 0.297 nan 8.240 nan 0.000 0.500 109 V N 4.277 124.278 119.914 0.145 0.000 2.448 109 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 109 V C 0.297 176.472 176.094 0.134 0.000 1.025 109 V CA -0.830 61.531 62.300 0.101 0.000 0.859 109 V CB 1.908 33.740 31.823 0.016 0.000 0.988 109 V HN 0.892 nan 8.190 nan 0.000 0.431 110 T N 5.933 120.555 114.554 0.114 0.000 2.797 110 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 110 T C -0.495 174.291 174.700 0.143 0.000 0.991 110 T CA -0.204 61.990 62.100 0.157 0.000 0.979 110 T CB 1.271 70.260 68.868 0.201 0.000 0.943 110 T HN 0.319 nan 8.240 nan 0.000 0.444 111 I N 2.971 123.622 120.570 0.133 0.000 2.354 111 I HA 0.598 4.768 4.170 -0.000 0.000 0.286 111 I C 0.156 176.326 176.117 0.089 0.000 1.007 111 I CA 0.100 61.455 61.300 0.092 0.000 1.167 111 I CB 1.434 39.469 38.000 0.059 0.000 1.320 111 I HN 0.594 nan 8.210 nan 0.000 0.458 112 S N 3.067 118.818 115.700 0.085 0.000 2.552 112 S HA 0.467 4.937 4.470 -0.000 0.000 0.272 112 S C 0.173 174.746 174.600 -0.045 0.000 1.150 112 S CA -0.129 58.069 58.200 -0.004 0.000 0.849 112 S CB 1.234 64.428 63.200 -0.010 0.000 1.113 112 S HN 0.559 nan 8.310 nan 0.000 0.458 113 S N 1.344 116.965 115.700 -0.132 0.000 2.568 113 S HA 0.272 4.742 4.470 -0.000 0.000 0.232 113 S C 0.389 174.875 174.600 -0.190 0.000 0.975 113 S CA -0.305 57.830 58.200 -0.108 0.000 0.949 113 S CB -0.112 63.039 63.200 -0.080 0.000 0.829 113 S HN 0.670 nan 8.310 nan 0.000 0.479 114 T N 3.288 117.585 114.554 -0.428 0.000 2.919 114 T HA 0.337 4.687 4.350 -0.000 0.000 0.302 114 T C 0.230 174.738 174.700 -0.319 0.000 1.031 114 T CA 0.034 61.789 62.100 -0.576 0.000 1.127 114 T CB 0.992 69.136 68.868 -1.206 0.000 0.952 114 T HN 0.304 nan 8.240 nan 0.000 0.540 115 S N 1.815 117.463 115.700 -0.087 0.000 2.646 115 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 115 S C 0.582 175.351 174.600 0.282 0.000 1.222 115 S CA -0.876 57.389 58.200 0.108 0.000 1.014 115 S CB 0.779 64.016 63.200 0.062 0.000 0.991 115 S HN 0.727 nan 8.310 nan 0.000 0.533 116 T N 3.150 117.894 114.554 0.317 0.000 2.934 116 T HA 0.157 4.507 4.350 -0.000 0.000 0.306 116 T C 0.057 174.925 174.700 0.280 0.000 1.042 116 T CA 0.466 62.768 62.100 0.337 0.000 1.145 116 T CB -0.122 68.860 68.868 0.191 0.000 0.982 116 T HN 0.490 nan 8.240 nan 0.000 0.544 117 K N 1.638 122.252 120.400 0.357 0.000 2.571 117 K HA 0.485 4.805 4.320 -0.000 0.000 0.252 117 K C -0.033 176.744 176.600 0.295 0.000 0.956 117 K CA -0.687 55.760 56.287 0.267 0.000 0.822 117 K CB 1.487 34.107 32.500 0.200 0.000 1.286 117 K HN 0.747 nan 8.250 nan 0.000 0.439 118 G N 3.666 112.605 108.800 0.232 0.000 2.539 118 G HA2 0.368 4.328 3.960 -0.000 0.000 0.258 118 G HA3 0.368 4.328 3.960 -0.000 0.000 0.258 118 G C -2.426 172.510 174.900 0.060 0.000 1.202 118 G CA -0.914 44.300 45.100 0.190 0.000 0.851 118 G HN 0.436 nan 8.290 nan 0.000 0.556 119 P HA 0.310 nan 4.420 nan 0.000 0.281 119 P C -0.565 176.678 177.300 -0.094 0.000 1.264 119 P CA -0.473 62.619 63.100 -0.015 0.000 0.824 119 P CB 1.725 33.398 31.700 -0.045 0.000 1.092 120 S N -0.059 115.541 115.700 -0.165 0.000 2.489 120 S HA 0.399 4.869 4.470 -0.000 0.000 0.291 120 S C -0.191 174.022 174.600 -0.645 0.000 1.151 120 S CA -0.591 57.362 58.200 -0.411 0.000 1.082 120 S CB 0.779 63.697 63.200 -0.469 0.000 1.019 120 S HN 0.188 nan 8.310 nan 0.000 0.492 121 V N 4.558 124.088 119.914 -0.639 0.000 2.357 121 V HA 0.512 4.632 4.120 -0.000 0.000 0.284 121 V C -1.066 174.712 176.094 -0.526 0.000 1.018 121 V CA -0.534 61.482 62.300 -0.474 0.000 0.841 121 V CB 0.288 31.966 31.823 -0.242 0.000 0.991 121 V HN 0.701 nan 8.190 nan 0.000 0.437 122 F N 6.158 126.129 119.950 0.036 0.000 2.480 122 F HA 0.645 5.172 4.527 0.000 0.000 0.329 122 F C -2.089 173.747 175.800 0.061 0.000 1.091 122 F CA -2.999 55.026 58.000 0.043 0.000 0.972 122 F CB 1.795 40.820 39.000 0.042 0.000 1.150 122 F HN 0.277 nan 8.300 nan 0.000 0.467 123 P HA 0.255 nan 4.420 nan 0.000 0.279 123 P C -0.900 176.506 177.300 0.177 0.000 1.239 123 P CA -0.185 63.034 63.100 0.198 0.000 0.789 123 P CB 1.476 33.275 31.700 0.165 0.000 0.933 124 L N 2.400 123.726 121.223 0.171 0.000 2.371 124 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 124 L C 0.838 177.767 176.870 0.097 0.000 1.054 124 L CA -0.818 54.096 54.840 0.124 0.000 0.924 124 L CB 0.599 42.738 42.059 0.133 0.000 1.295 124 L HN 0.383 nan 8.230 nan 0.000 0.441 125 A N 4.111 126.979 122.820 0.081 0.000 2.477 125 A HA 0.478 4.798 4.320 -0.000 0.000 0.246 125 A C -2.264 175.340 177.584 0.033 0.000 1.078 125 A CA -0.808 51.267 52.037 0.063 0.000 0.770 125 A CB -0.328 18.708 19.000 0.060 0.000 1.011 125 A HN 0.328 nan 8.150 nan 0.000 0.494 126 P HA 0.374 nan 4.420 nan 0.000 0.275 126 P C -0.137 177.168 177.300 0.008 0.000 1.228 126 P CA 0.027 63.124 63.100 -0.005 0.000 0.786 126 P CB 1.220 32.906 31.700 -0.023 0.000 0.927 127 S N -0.691 115.011 115.700 0.002 0.000 2.703 127 S HA 0.269 4.739 4.470 -0.000 0.000 0.273 127 S C 1.016 175.617 174.600 0.002 0.000 1.178 127 S CA 0.046 58.249 58.200 0.006 0.000 0.838 127 S CB 0.193 63.398 63.200 0.009 0.000 1.178 127 S HN 0.306 nan 8.310 nan 0.000 0.494 128 S N 0.628 116.330 115.700 0.003 0.000 2.419 128 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 128 S C 1.303 175.903 174.600 -0.000 0.000 1.019 128 S CA 0.792 58.993 58.200 0.001 0.000 0.982 128 S CB -0.568 62.634 63.200 0.003 0.000 0.789 128 S HN 0.573 nan 8.310 nan 0.000 0.490 129 K N 1.799 122.199 120.400 0.000 0.000 2.459 129 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 129 K C 1.436 178.035 176.600 -0.002 0.000 1.030 129 K CA 0.850 57.136 56.287 -0.000 0.000 1.026 129 K CB -0.029 32.471 32.500 0.000 0.000 0.809 129 K HN 0.661 nan 8.250 nan 0.000 0.504 130 S N -0.915 114.783 115.700 -0.004 0.000 2.754 130 S HA 0.197 4.667 4.470 -0.000 0.000 0.247 130 S C 0.016 174.606 174.600 -0.016 0.000 1.031 130 S CA -0.680 57.515 58.200 -0.009 0.000 1.014 130 S CB 0.401 63.595 63.200 -0.010 0.000 0.918 130 S HN -0.120 nan 8.310 nan 0.000 0.519 131 T N 1.874 116.421 114.554 -0.012 0.000 2.841 131 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 131 T C -0.947 173.747 174.700 -0.009 0.000 0.991 131 T CA -0.507 61.584 62.100 -0.014 0.000 0.966 131 T CB 1.702 70.564 68.868 -0.011 0.000 0.962 131 T HN 0.171 nan 8.240 nan 0.000 0.438 132 S N 2.667 118.361 115.700 -0.011 0.000 2.667 132 S HA 0.609 5.079 4.470 -0.000 0.000 0.304 132 S C 0.987 175.583 174.600 -0.007 0.000 1.135 132 S CA 0.469 58.664 58.200 -0.007 0.000 1.125 132 S CB -0.394 62.803 63.200 -0.005 0.000 0.996 132 S HN 1.249 nan 8.310 nan 0.000 0.474 133 G N 4.542 113.339 108.800 -0.005 0.000 2.574 133 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.301 133 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.301 133 G C 0.842 175.739 174.900 -0.005 0.000 1.166 133 G CA 0.250 45.347 45.100 -0.004 0.000 0.971 133 G HN 1.565 nan 8.290 nan 0.000 0.542 134 G N -0.180 108.616 108.800 -0.007 0.000 3.233 134 G HA2 0.464 4.424 3.960 -0.000 0.000 0.234 134 G HA3 0.464 4.424 3.960 -0.000 0.000 0.234 134 G C 0.383 175.275 174.900 -0.013 0.000 1.137 134 G CA 1.408 46.504 45.100 -0.007 0.000 0.763 134 G HN 0.928 nan 8.290 nan 0.000 0.549 135 T N 1.136 115.678 114.554 -0.019 0.000 2.770 135 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 135 T C -0.207 174.469 174.700 -0.040 0.000 0.988 135 T CA -0.166 61.914 62.100 -0.033 0.000 0.957 135 T CB 1.717 70.565 68.868 -0.033 0.000 0.930 135 T HN 0.264 nan 8.240 nan 0.000 0.443 136 A N 2.565 125.349 122.820 -0.060 0.000 2.337 136 A HA 0.913 5.233 4.320 -0.000 0.000 0.329 136 A C -0.171 177.344 177.584 -0.115 0.000 1.146 136 A CA -0.850 51.144 52.037 -0.070 0.000 0.800 136 A CB 1.001 19.963 19.000 -0.063 0.000 1.220 136 A HN 0.978 nan 8.150 nan 0.000 0.472 137 A N 1.284 124.046 122.820 -0.096 0.000 2.324 137 A HA 0.823 5.143 4.320 -0.000 0.000 0.330 137 A C -0.580 176.930 177.584 -0.124 0.000 1.165 137 A CA -0.395 51.572 52.037 -0.117 0.000 0.813 137 A CB 0.484 19.454 19.000 -0.051 0.000 1.197 137 A HN 1.982 nan 8.150 nan 0.000 0.484 138 L N -0.836 120.276 121.223 -0.184 0.000 2.600 138 L HA 1.081 5.421 4.340 -0.000 0.000 0.257 138 L C -0.040 176.763 176.870 -0.111 0.000 1.048 138 L CA 0.055 54.812 54.840 -0.139 0.000 0.869 138 L CB 1.268 43.199 42.059 -0.214 0.000 1.482 138 L HN 1.503 nan 8.230 nan 0.000 0.408 139 G N -1.484 107.370 108.800 0.090 0.000 2.340 139 G HA2 0.530 4.490 3.960 -0.000 0.000 0.299 139 G HA3 0.530 4.490 3.960 -0.000 0.000 0.299 139 G C -2.013 173.164 174.900 0.461 0.000 1.291 139 G CA -0.216 45.089 45.100 0.342 0.000 0.841 139 G HN 0.837 nan 8.290 nan 0.000 0.500 140 c N -0.583 118.294 118.600 0.463 0.000 2.563 140 c HA 0.767 5.337 4.570 -0.000 0.000 0.314 140 c C -0.593 173.619 174.090 0.203 0.000 1.199 140 c CA -0.524 55.952 56.329 0.245 0.000 1.564 140 c CB 1.011 43.552 42.510 0.052 0.000 2.173 140 c HN 0.777 nan 8.230 nan 0.000 0.485 141 L N 4.223 125.553 121.223 0.178 0.000 2.295 141 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 141 L C -0.581 176.367 176.870 0.130 0.000 1.018 141 L CA 0.106 55.058 54.840 0.187 0.000 0.841 141 L CB 1.010 43.218 42.059 0.248 0.000 1.218 141 L HN 0.509 nan 8.230 nan 0.000 0.424 142 V N 5.545 125.527 119.914 0.114 0.000 2.339 142 V HA 0.358 4.478 4.120 -0.000 0.000 0.261 142 V C 0.287 176.489 176.094 0.180 0.000 1.058 142 V CA -0.450 61.893 62.300 0.073 0.000 0.897 142 V CB 0.460 32.315 31.823 0.053 0.000 1.052 142 V HN 0.729 nan 8.190 nan 0.000 0.480 143 K N 3.307 123.785 120.400 0.128 0.000 2.207 143 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 143 K C -0.777 175.918 176.600 0.158 0.000 0.941 143 K CA -0.578 55.818 56.287 0.181 0.000 0.825 143 K CB 1.036 33.699 32.500 0.271 0.000 1.119 143 K HN 0.645 nan 8.250 nan 0.000 0.430 144 D N 2.532 122.997 120.400 0.107 0.000 3.357 144 D HA -0.227 4.413 4.640 -0.000 0.000 0.238 144 D C -1.287 175.083 176.300 0.118 0.000 1.126 144 D CA 1.285 55.321 54.000 0.060 0.000 0.984 144 D CB -1.222 39.623 40.800 0.075 0.000 0.925 144 D HN 0.510 nan 8.370 nan 0.000 0.414 145 Y N -0.958 119.375 120.300 0.056 0.000 2.609 145 Y HA 0.830 5.380 4.550 -0.000 0.000 0.342 145 Y C -1.328 174.721 175.900 0.248 0.000 1.058 145 Y CA -1.846 56.250 58.100 -0.007 0.000 1.055 145 Y CB 1.627 39.879 38.460 -0.346 0.000 1.292 145 Y HN 0.027 nan 8.280 nan 0.000 0.476 146 F N 3.102 123.245 119.950 0.321 0.000 2.669 146 F HA 0.649 5.176 4.527 -0.000 0.000 0.315 146 F C -3.137 172.943 175.800 0.467 0.000 1.109 146 F CA -1.775 56.457 58.000 0.386 0.000 1.028 146 F CB 2.312 41.433 39.000 0.202 0.000 1.287 146 F HN 0.482 nan 8.300 nan 0.000 0.452 147 P HA 0.287 nan 4.420 nan 0.000 0.314 147 P C -0.983 176.302 177.300 -0.026 0.000 1.306 147 P CA -0.291 62.336 63.100 -0.789 0.000 0.782 147 P CB 1.354 32.385 31.700 -1.115 0.000 1.337 148 E N 0.203 120.273 120.200 -0.216 0.000 2.392 148 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 148 E C -1.711 174.852 176.600 -0.062 0.000 1.108 148 E CA -0.804 55.525 56.400 -0.119 0.000 0.916 148 E CB -0.200 29.302 29.700 -0.329 0.000 0.989 148 E HN 0.446 nan 8.360 nan 0.000 0.432 149 P HA 0.425 nan 4.420 nan 0.000 0.310 149 P C -1.220 176.067 177.300 -0.023 0.000 1.292 149 P CA -0.629 62.460 63.100 -0.019 0.000 0.861 149 P CB 1.716 33.390 31.700 -0.044 0.000 1.337 150 V N -0.572 119.273 119.914 -0.116 0.000 2.888 150 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 150 V C -0.875 175.145 176.094 -0.124 0.000 1.114 150 V CA -0.348 61.828 62.300 -0.207 0.000 0.940 150 V CB 2.010 33.481 31.823 -0.586 0.000 1.021 150 V HN 0.942 nan 8.190 nan 0.000 0.426 151 T N 2.966 117.456 114.554 -0.107 0.000 2.885 151 T HA 0.869 5.219 4.350 -0.000 0.000 0.285 151 T C -0.927 173.718 174.700 -0.091 0.000 1.019 151 T CA -0.717 61.339 62.100 -0.074 0.000 1.010 151 T CB 1.703 70.537 68.868 -0.057 0.000 1.022 151 T HN 0.802 nan 8.240 nan 0.000 0.466 152 V N 2.090 121.962 119.914 -0.070 0.000 2.760 152 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 152 V C -0.243 175.797 176.094 -0.090 0.000 1.077 152 V CA -0.839 61.392 62.300 -0.115 0.000 0.910 152 V CB 1.954 33.716 31.823 -0.101 0.000 1.008 152 V HN 1.330 nan 8.190 nan 0.000 0.424 153 S N 1.934 117.532 115.700 -0.170 0.000 2.595 153 S HA 0.822 5.292 4.470 -0.000 0.000 0.281 153 S C -1.834 172.639 174.600 -0.212 0.000 1.117 153 S CA -0.827 57.328 58.200 -0.074 0.000 0.873 153 S CB 1.853 65.036 63.200 -0.029 0.000 1.108 153 S HN 0.550 nan 8.310 nan 0.000 0.477 154 W N 1.151 122.467 121.300 0.026 0.000 2.587 154 W HA 0.551 5.211 4.660 0.000 0.000 0.324 154 W C -0.069 176.479 176.519 0.047 0.000 1.040 154 W CA -0.175 57.200 57.345 0.049 0.000 1.222 154 W CB 0.904 30.404 29.460 0.066 0.000 1.381 154 W HN 0.851 nan 8.180 nan 0.000 0.483 155 N N 1.962 120.809 118.700 0.245 0.000 2.727 155 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 155 N C 0.144 175.702 175.510 0.080 0.000 1.048 155 N CA 1.626 54.764 53.050 0.147 0.000 0.714 155 N CB -1.746 36.836 38.487 0.159 0.000 0.959 155 N HN 0.528 nan 8.380 nan 0.000 0.544 156 S N -2.904 112.820 115.700 0.041 0.000 3.561 156 S HA -0.142 4.328 4.470 -0.000 0.000 0.318 156 S C 1.347 175.966 174.600 0.032 0.000 1.181 156 S CA 1.751 59.961 58.200 0.016 0.000 0.916 156 S CB -1.549 61.657 63.200 0.009 0.000 0.966 156 S HN 1.700 nan 8.310 nan 0.000 0.550 157 G N -0.442 108.395 108.800 0.062 0.000 2.195 157 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.246 157 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.246 157 G C 0.904 175.846 174.900 0.071 0.000 0.984 157 G CA 0.924 46.063 45.100 0.066 0.000 0.633 157 G HN 1.694 nan 8.290 nan 0.000 0.525 158 A N -0.894 121.971 122.820 0.074 0.000 2.015 158 A HA 0.496 4.816 4.320 -0.000 0.000 0.219 158 A C 1.233 178.864 177.584 0.078 0.000 1.163 158 A CA 1.778 53.852 52.037 0.061 0.000 0.646 158 A CB 0.020 19.050 19.000 0.050 0.000 0.806 158 A HN 1.355 nan 8.150 nan 0.000 0.448 159 L N 0.555 121.854 121.223 0.126 0.000 2.298 159 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 159 L C 0.777 177.720 176.870 0.122 0.000 1.013 159 L CA 0.931 55.848 54.840 0.128 0.000 0.824 159 L CB 1.518 43.693 42.059 0.192 0.000 1.221 159 L HN 0.272 nan 8.230 nan 0.000 0.418 160 T N -1.000 113.587 114.554 0.055 0.000 3.010 160 T HA 0.156 4.506 4.350 -0.000 0.000 0.253 160 T C 0.717 175.402 174.700 -0.025 0.000 0.939 160 T CA 0.408 62.530 62.100 0.038 0.000 0.910 160 T CB -0.165 68.726 68.868 0.039 0.000 1.226 160 T HN 0.469 nan 8.240 nan 0.000 0.508 161 S N 1.101 116.780 115.700 -0.035 0.000 2.465 161 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 161 S C 1.535 176.056 174.600 -0.132 0.000 1.232 161 S CA 0.767 58.927 58.200 -0.067 0.000 1.066 161 S CB -0.577 62.598 63.200 -0.041 0.000 0.929 161 S HN 1.454 nan 8.310 nan 0.000 0.494 162 G N 3.185 111.869 108.800 -0.195 0.000 2.175 162 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 162 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 162 G C 0.059 174.683 174.900 -0.461 0.000 0.982 162 G CA 0.004 44.918 45.100 -0.311 0.000 0.641 162 G HN 0.922 nan 8.290 nan 0.000 0.527 163 V N 0.565 120.266 119.914 -0.356 0.000 2.649 163 V HA 0.557 4.677 4.120 -0.000 0.000 0.292 163 V C 0.350 176.284 176.094 -0.266 0.000 1.055 163 V CA -0.147 61.979 62.300 -0.291 0.000 1.023 163 V CB 1.340 33.117 31.823 -0.077 0.000 0.992 163 V HN 0.408 nan 8.190 nan 0.000 0.480 164 H N 1.250 120.268 119.070 -0.088 0.000 3.177 164 H HA 0.330 4.886 4.556 -0.000 0.000 0.314 164 H C -0.688 174.513 175.328 -0.211 0.000 1.059 164 H CA -0.543 55.371 56.048 -0.224 0.000 1.515 164 H CB 1.352 30.924 29.762 -0.318 0.000 1.672 164 H HN 0.625 nan 8.280 nan 0.000 0.514 165 T N 4.468 119.000 114.554 -0.036 0.000 2.753 165 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 165 T C -0.050 174.609 174.700 -0.067 0.000 0.981 165 T CA -0.533 61.602 62.100 0.059 0.000 0.956 165 T CB -0.021 68.912 68.868 0.109 0.000 0.936 165 T HN 0.194 nan 8.240 nan 0.000 0.463 166 F N 3.678 123.695 119.950 0.111 0.000 2.418 166 F HA 0.376 4.903 4.527 0.000 0.000 0.341 166 F C -1.631 174.217 175.800 0.079 0.000 1.120 166 F CA -2.435 55.612 58.000 0.078 0.000 1.232 166 F CB -0.209 38.834 39.000 0.073 0.000 1.175 166 F HN 0.333 nan 8.300 nan 0.000 0.569 167 P HA 0.159 nan 4.420 nan 0.000 0.269 167 P C -0.791 176.625 177.300 0.193 0.000 1.209 167 P CA -0.229 62.968 63.100 0.163 0.000 0.776 167 P CB 0.474 32.251 31.700 0.128 0.000 0.876 168 A N 2.522 125.444 122.820 0.171 0.000 2.406 168 A HA 0.446 4.766 4.320 -0.000 0.000 0.243 168 A C 0.124 177.828 177.584 0.199 0.000 1.082 168 A CA -0.163 51.993 52.037 0.199 0.000 0.786 168 A CB -0.092 19.025 19.000 0.195 0.000 1.029 168 A HN 0.468 nan 8.150 nan 0.000 0.495 169 V N -0.233 119.797 119.914 0.193 0.000 2.628 169 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 169 V C -0.490 175.684 176.094 0.134 0.000 1.045 169 V CA -1.043 61.345 62.300 0.147 0.000 0.905 169 V CB 1.371 33.238 31.823 0.074 0.000 0.997 169 V HN 0.909 nan 8.190 nan 0.000 0.436 170 L N 4.002 125.259 121.223 0.057 0.000 2.260 170 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 170 L C 0.296 177.070 176.870 -0.159 0.000 1.057 170 L CA 0.329 55.053 54.840 -0.193 0.000 0.811 170 L CB 0.833 42.772 42.059 -0.200 0.000 1.184 170 L HN 0.910 nan 8.230 nan 0.000 0.429 171 Q N 1.962 121.642 119.800 -0.201 0.000 2.382 171 Q HA 0.195 4.535 4.340 -0.000 0.000 0.229 171 Q C 1.292 177.210 176.000 -0.136 0.000 1.006 171 Q CA 0.345 56.069 55.803 -0.131 0.000 0.916 171 Q CB 0.919 29.589 28.738 -0.113 0.000 1.235 171 Q HN 0.845 nan 8.270 nan 0.000 0.512 172 S N -0.428 115.216 115.700 -0.093 0.000 2.440 172 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 172 S C 1.746 176.285 174.600 -0.101 0.000 1.010 172 S CA 1.402 59.552 58.200 -0.084 0.000 0.972 172 S CB -0.353 62.812 63.200 -0.059 0.000 0.774 172 S HN 0.674 nan 8.310 nan 0.000 0.501 173 S N 0.648 116.282 115.700 -0.110 0.000 2.481 173 S HA 0.376 4.846 4.470 -0.000 0.000 0.231 173 S C 1.717 176.213 174.600 -0.172 0.000 0.996 173 S CA 0.575 58.705 58.200 -0.117 0.000 0.942 173 S CB -0.702 62.441 63.200 -0.094 0.000 0.768 173 S HN 1.478 nan 8.310 nan 0.000 0.520 174 G N 0.349 109.015 108.800 -0.223 0.000 2.176 174 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 174 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 174 G C -0.164 174.489 174.900 -0.412 0.000 0.986 174 G CA 0.079 44.985 45.100 -0.323 0.000 0.643 174 G HN 0.507 nan 8.290 nan 0.000 0.522 175 L N 0.003 121.035 121.223 -0.318 0.000 2.344 175 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 175 L C 0.445 177.075 176.870 -0.400 0.000 1.035 175 L CA -1.552 53.128 54.840 -0.266 0.000 0.807 175 L CB 0.973 42.958 42.059 -0.124 0.000 1.237 175 L HN 0.073 nan 8.230 nan 0.000 0.442 176 Y N 0.064 120.152 120.300 -0.352 0.000 2.354 176 Y HA 0.513 5.063 4.550 -0.000 0.000 0.322 176 Y C 0.382 175.938 175.900 -0.573 0.000 1.253 176 Y CA -0.209 57.557 58.100 -0.557 0.000 1.272 176 Y CB 1.778 39.673 38.460 -0.941 0.000 1.255 176 Y HN 0.438 nan 8.280 nan 0.000 0.500 177 S N 1.525 117.178 115.700 -0.078 0.000 2.533 177 S HA 0.732 5.202 4.470 -0.000 0.000 0.271 177 S C -1.844 172.870 174.600 0.190 0.000 1.143 177 S CA -0.762 57.492 58.200 0.089 0.000 0.891 177 S CB 1.465 64.707 63.200 0.071 0.000 1.105 177 S HN 0.525 nan 8.310 nan 0.000 0.468 178 L N 0.142 121.520 121.223 0.259 0.000 2.479 178 L HA 1.032 5.372 4.340 -0.000 0.000 0.255 178 L C -0.597 176.403 176.870 0.216 0.000 1.026 178 L CA -0.665 54.319 54.840 0.240 0.000 0.842 178 L CB 1.593 43.819 42.059 0.279 0.000 1.444 178 L HN 0.604 nan 8.230 nan 0.000 0.409 179 S N -0.270 115.576 115.700 0.244 0.000 2.542 179 S HA 0.880 5.350 4.470 -0.000 0.000 0.293 179 S C -0.619 174.234 174.600 0.422 0.000 1.089 179 S CA -0.444 57.911 58.200 0.260 0.000 0.961 179 S CB 1.590 64.875 63.200 0.141 0.000 1.062 179 S HN 1.070 nan 8.310 nan 0.000 0.483 180 S N 1.137 117.077 115.700 0.401 0.000 2.594 180 S HA 0.719 5.189 4.470 -0.000 0.000 0.296 180 S C -0.587 174.334 174.600 0.535 0.000 1.124 180 S CA -0.432 58.056 58.200 0.481 0.000 1.011 180 S CB 0.532 64.002 63.200 0.450 0.000 1.016 180 S HN 1.624 nan 8.310 nan 0.000 0.485 181 V N 2.368 122.518 119.914 0.393 0.000 3.074 181 V HA 1.015 5.135 4.120 -0.000 0.000 0.314 181 V C -0.809 175.189 176.094 -0.160 0.000 1.117 181 V CA -0.714 61.676 62.300 0.150 0.000 1.014 181 V CB 1.604 33.558 31.823 0.218 0.000 1.057 181 V HN 0.830 nan 8.190 nan 0.000 0.438 182 V N 2.041 121.711 119.914 -0.407 0.000 2.817 182 V HA 0.709 4.829 4.120 -0.000 0.000 0.303 182 V C -0.167 175.672 176.094 -0.425 0.000 1.151 182 V CA 0.545 62.526 62.300 -0.532 0.000 0.929 182 V CB 2.371 33.656 31.823 -0.897 0.000 1.030 182 V HN 1.502 nan 8.190 nan 0.000 0.427 183 T N 4.320 118.682 114.554 -0.319 0.000 2.806 183 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 183 T C -0.258 174.300 174.700 -0.236 0.000 0.966 183 T CA -0.091 61.870 62.100 -0.233 0.000 1.060 183 T CB 1.230 70.008 68.868 -0.150 0.000 0.927 183 T HN 1.676 nan 8.240 nan 0.000 0.485 184 V N -0.629 119.154 119.914 -0.218 0.000 3.159 184 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 184 V C -3.261 172.787 176.094 -0.077 0.000 1.190 184 V CA -3.361 58.848 62.300 -0.152 0.000 1.037 184 V CB 1.574 33.266 31.823 -0.219 0.000 1.060 184 V HN 0.592 nan 8.190 nan 0.000 0.437 185 P HA 0.179 nan 4.420 nan 0.000 0.264 185 P C 1.014 178.320 177.300 0.010 0.000 1.193 185 P CA 0.604 63.703 63.100 -0.002 0.000 0.763 185 P CB 0.942 32.651 31.700 0.015 0.000 0.810 186 S N 1.488 117.188 115.700 0.000 0.000 2.419 186 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 186 S C 1.661 176.277 174.600 0.027 0.000 1.016 186 S CA 1.399 59.604 58.200 0.008 0.000 0.974 186 S CB -1.255 61.946 63.200 0.001 0.000 0.786 186 S HN 0.504 nan 8.310 nan 0.000 0.492 187 S N 1.730 117.445 115.700 0.025 0.000 2.603 187 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 187 S C 1.613 176.237 174.600 0.039 0.000 0.972 187 S CA 0.606 58.822 58.200 0.027 0.000 0.935 187 S CB -0.625 62.586 63.200 0.018 0.000 0.769 187 S HN 0.772 nan 8.310 nan 0.000 0.536 188 S N 0.762 116.501 115.700 0.065 0.000 2.512 188 S HA 0.302 4.772 4.470 -0.000 0.000 0.216 188 S C 1.425 176.105 174.600 0.133 0.000 1.006 188 S CA -0.384 57.871 58.200 0.091 0.000 0.915 188 S CB -0.685 62.599 63.200 0.139 0.000 0.824 188 S HN 0.476 nan 8.310 nan 0.000 0.497 189 L N 1.429 122.734 121.223 0.136 0.000 2.549 189 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 189 L C 2.380 179.308 176.870 0.097 0.000 1.162 189 L CA 0.965 55.896 54.840 0.152 0.000 0.834 189 L CB -0.656 41.458 42.059 0.092 0.000 0.947 189 L HN 0.582 nan 8.230 nan 0.000 0.452 190 G N -0.699 108.138 108.800 0.063 0.000 2.576 190 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 190 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 190 G C 1.595 176.509 174.900 0.023 0.000 1.143 190 G CA 0.938 46.062 45.100 0.039 0.000 0.819 190 G HN 0.397 nan 8.290 nan 0.000 0.534 191 T N -1.937 112.623 114.554 0.010 0.000 3.111 191 T HA 0.186 4.536 4.350 -0.000 0.000 0.236 191 T C 1.138 175.802 174.700 -0.059 0.000 0.984 191 T CA 0.182 62.272 62.100 -0.016 0.000 1.195 191 T CB -0.299 68.558 68.868 -0.017 0.000 0.929 191 T HN 0.130 nan 8.240 nan 0.000 0.431 192 Q N 2.829 122.571 119.800 -0.096 0.000 2.304 192 Q HA 0.213 4.553 4.340 -0.000 0.000 0.301 192 Q C -0.753 175.009 176.000 -0.397 0.000 1.063 192 Q CA 0.699 56.346 55.803 -0.260 0.000 0.947 192 Q CB 0.042 28.582 28.738 -0.329 0.000 1.201 192 Q HN 0.437 nan 8.270 nan 0.000 0.389 193 T N 4.903 119.214 114.554 -0.405 0.000 2.875 193 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 193 T C -1.141 173.283 174.700 -0.459 0.000 0.995 193 T CA -0.115 61.812 62.100 -0.288 0.000 1.060 193 T CB 0.297 69.097 68.868 -0.114 0.000 0.967 193 T HN 0.410 nan 8.240 nan 0.000 0.476 194 Y N 1.936 122.310 120.300 0.124 0.000 2.326 194 Y HA 0.598 5.148 4.550 -0.000 0.000 0.329 194 Y C -0.115 175.964 175.900 0.299 0.000 0.973 194 Y CA -1.077 57.160 58.100 0.227 0.000 1.162 194 Y CB 1.029 39.602 38.460 0.189 0.000 1.147 194 Y HN 0.440 nan 8.280 nan 0.000 0.456 195 I N 3.682 124.515 120.570 0.439 0.000 2.533 195 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 195 I C -0.706 175.362 176.117 -0.081 0.000 1.056 195 I CA -0.956 60.448 61.300 0.174 0.000 1.057 195 I CB 1.628 39.667 38.000 0.066 0.000 1.240 195 I HN 0.672 nan 8.210 nan 0.000 0.423 196 c N 2.716 120.999 118.600 -0.529 0.000 2.319 196 c HA 0.611 5.181 4.570 -0.000 0.000 0.335 196 c C -0.262 173.518 174.090 -0.517 0.000 1.274 196 c CA -0.827 54.849 56.329 -1.089 0.000 1.806 196 c CB -0.401 41.160 42.510 -1.581 0.000 2.329 196 c HN 0.797 nan 8.230 nan 0.000 0.524 197 N N 2.128 120.576 118.700 -0.420 0.000 2.437 197 N HA 0.573 5.313 4.740 -0.000 0.000 0.259 197 N C -0.854 174.518 175.510 -0.230 0.000 0.983 197 N CA -0.429 52.476 53.050 -0.241 0.000 0.937 197 N CB 1.676 40.070 38.487 -0.155 0.000 1.122 197 N HN 0.655 nan 8.380 nan 0.000 0.499 198 V N 2.050 121.849 119.914 -0.191 0.000 2.459 198 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 198 V C -0.357 175.661 176.094 -0.126 0.000 1.029 198 V CA -0.756 61.442 62.300 -0.170 0.000 0.874 198 V CB 1.493 33.209 31.823 -0.180 0.000 0.985 198 V HN 0.694 nan 8.190 nan 0.000 0.438 199 N N 1.856 120.486 118.700 -0.116 0.000 2.410 199 N HA 0.322 5.062 4.740 -0.000 0.000 0.287 199 N C -0.964 174.511 175.510 -0.058 0.000 1.044 199 N CA -0.499 52.503 53.050 -0.081 0.000 0.881 199 N CB 1.177 39.618 38.487 -0.076 0.000 1.405 199 N HN 0.826 nan 8.380 nan 0.000 0.490 200 H N 3.944 122.914 119.070 -0.166 0.000 2.530 200 H HA 0.239 4.795 4.556 0.000 0.000 0.246 200 H C 0.242 175.502 175.328 -0.113 0.000 1.346 200 H CA -0.324 55.614 56.048 -0.184 0.000 1.424 200 H CB 0.674 30.311 29.762 -0.208 0.000 1.445 200 H HN 0.574 nan 8.280 nan 0.000 0.511 201 K N 2.088 122.354 120.400 -0.223 0.000 2.089 201 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 201 K C -1.004 175.405 176.600 -0.317 0.000 1.048 201 K CA 1.531 57.687 56.287 -0.219 0.000 0.926 201 K CB -0.739 31.671 32.500 -0.149 0.000 0.714 201 K HN 0.454 nan 8.250 nan 0.000 0.448 202 P HA -0.186 nan 4.420 nan 0.000 0.217 202 P C 1.102 178.200 177.300 -0.337 0.000 1.148 202 P CA 1.707 64.552 63.100 -0.427 0.000 0.834 202 P CB 0.055 31.456 31.700 -0.499 0.000 0.783 203 S N -3.475 111.965 115.700 -0.433 0.000 2.559 203 S HA 0.158 4.628 4.470 -0.000 0.000 0.226 203 S C 0.489 175.051 174.600 -0.064 0.000 1.000 203 S CA -0.278 57.855 58.200 -0.113 0.000 0.948 203 S CB -1.144 62.124 63.200 0.113 0.000 0.870 203 S HN 0.113 nan 8.310 nan 0.000 0.497 204 N N 0.846 119.479 118.700 -0.112 0.000 2.735 204 N HA -0.121 4.618 4.740 -0.000 0.000 0.248 204 N C -1.130 174.361 175.510 -0.032 0.000 1.083 204 N CA 0.826 53.837 53.050 -0.066 0.000 0.703 204 N CB -1.517 36.943 38.487 -0.045 0.000 1.005 204 N HN 0.425 nan 8.380 nan 0.000 0.550 205 T N 0.875 115.421 114.554 -0.013 0.000 2.794 205 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 205 T C 0.025 174.717 174.700 -0.013 0.000 0.987 205 T CA -0.274 61.833 62.100 0.011 0.000 0.993 205 T CB 2.068 70.975 68.868 0.065 0.000 0.939 205 T HN 0.045 nan 8.240 nan 0.000 0.449 206 K N 2.211 122.592 120.400 -0.031 0.000 2.482 206 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 206 K C -1.527 175.038 176.600 -0.058 0.000 0.936 206 K CA -0.744 55.514 56.287 -0.049 0.000 0.791 206 K CB 2.364 34.836 32.500 -0.047 0.000 1.213 206 K HN 0.315 nan 8.250 nan 0.000 0.428 207 V N 2.203 122.069 119.914 -0.080 0.000 2.760 207 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 207 V C -1.281 174.750 176.094 -0.105 0.000 1.077 207 V CA -0.986 61.262 62.300 -0.087 0.000 0.910 207 V CB 2.298 34.058 31.823 -0.105 0.000 1.008 207 V HN 0.719 nan 8.190 nan 0.000 0.424 208 D N 3.247 123.595 120.400 -0.087 0.000 2.425 208 D HA 0.445 5.085 4.640 -0.000 0.000 0.240 208 D C -0.587 175.667 176.300 -0.076 0.000 1.080 208 D CA -0.526 53.419 54.000 -0.092 0.000 0.836 208 D CB 2.365 43.128 40.800 -0.062 0.000 1.125 208 D HN 0.392 nan 8.370 nan 0.000 0.525 209 K N 2.023 122.363 120.400 -0.099 0.000 2.394 209 K HA 0.210 4.530 4.320 -0.000 0.000 0.260 209 K C -0.554 176.044 176.600 -0.003 0.000 0.967 209 K CA -0.734 55.522 56.287 -0.052 0.000 0.855 209 K CB 1.114 33.574 32.500 -0.067 0.000 1.101 209 K HN 0.088 nan 8.250 nan 0.000 0.433 210 K N 3.423 123.850 120.400 0.045 0.000 2.322 210 K HA 0.272 4.592 4.320 -0.000 0.000 0.283 210 K C -1.024 175.665 176.600 0.149 0.000 1.042 210 K CA -0.561 55.789 56.287 0.104 0.000 0.958 210 K CB 0.787 33.335 32.500 0.081 0.000 0.984 210 K HN 0.379 nan 8.250 nan 0.000 0.473 211 V N 5.030 125.088 119.914 0.240 0.000 2.357 211 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 211 V C -0.575 175.648 176.094 0.215 0.000 1.018 211 V CA -0.630 61.813 62.300 0.239 0.000 0.841 211 V CB 1.226 33.247 31.823 0.331 0.000 0.991 211 V HN 0.857 nan 8.190 nan 0.000 0.437 212 E N 5.253 125.544 120.200 0.152 0.000 2.299 212 E HA 0.533 4.883 4.350 -0.000 0.000 0.265 212 E C -2.679 173.978 176.600 0.096 0.000 0.911 212 E CA -2.111 54.365 56.400 0.127 0.000 0.789 212 E CB 1.930 31.690 29.700 0.099 0.000 1.246 212 E HN 0.416 nan 8.360 nan 0.000 0.427 213 P HA -0.017 nan 4.420 nan 0.000 0.271 213 P C -0.608 176.721 177.300 0.048 0.000 1.233 213 P CA -0.163 62.972 63.100 0.057 0.000 0.789 213 P CB 0.505 32.237 31.700 0.052 0.000 0.951 214 K N 0.834 121.256 120.400 0.037 0.000 2.319 214 K HA 0.202 4.522 4.320 -0.000 0.000 0.265 214 K C 0.648 177.265 176.600 0.028 0.000 1.000 214 K CA 0.129 56.435 56.287 0.031 0.000 0.943 214 K CB 0.202 32.716 32.500 0.024 0.000 0.950 214 K HN 0.425 nan 8.250 nan 0.000 0.485 218 K N 0.000 120.409 120.400 0.015 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.295 56.287 0.014 0.000 0.838 218 K CB 0.000 32.508 32.500 0.013 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543