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 3gua_1_I DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRERR 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.229 176.300 -0.119 0.000 2.045 -8 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 -8 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 -7 Y N 0.427 120.729 120.300 0.003 0.000 2.224 -7 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 -7 Y C 2.725 178.629 175.900 0.006 0.000 1.146 -7 Y CA 1.788 59.890 58.100 0.003 0.000 1.182 -7 Y CB 0.005 38.466 38.460 0.001 0.000 0.983 -7 Y HN 0.275 nan 8.280 nan 0.000 0.524 -6 K N 0.484 120.977 120.400 0.156 0.000 2.026 -6 K HA -0.184 4.136 4.320 0.000 0.000 0.208 -6 K C 1.053 177.696 176.600 0.072 0.000 1.048 -6 K CA 1.912 58.257 56.287 0.097 0.000 0.929 -6 K CB -0.117 32.425 32.500 0.071 0.000 0.713 -6 K HN 0.335 nan 8.250 nan 0.000 0.439 -5 D N 0.360 120.790 120.400 0.050 0.000 2.349 -5 D HA -0.096 4.545 4.640 0.000 0.000 0.224 -5 D C 0.971 177.293 176.300 0.036 0.000 1.029 -5 D CA 0.408 54.430 54.000 0.036 0.000 0.879 -5 D CB -0.009 40.803 40.800 0.019 0.000 0.906 -5 D HN 0.228 nan 8.370 nan 0.000 0.528 -4 D N 1.050 121.479 120.400 0.048 0.000 2.137 -4 D HA -0.128 4.512 4.640 0.000 0.000 0.202 -4 D C 1.569 177.911 176.300 0.069 0.000 0.970 -4 D CA 0.836 54.868 54.000 0.054 0.000 0.837 -4 D CB 0.048 40.890 40.800 0.070 0.000 0.981 -4 D HN 0.160 nan 8.370 nan 0.000 0.475 -3 D N 0.472 120.923 120.400 0.085 0.000 2.178 -3 D HA -0.128 4.512 4.640 0.000 0.000 0.202 -3 D C 1.478 177.831 176.300 0.089 0.000 0.974 -3 D CA 0.896 54.941 54.000 0.074 0.000 0.841 -3 D CB 0.199 41.038 40.800 0.065 0.000 0.953 -3 D HN -0.048 nan 8.370 nan 0.000 0.478 -2 D N 0.104 120.556 120.400 0.087 0.000 2.084 -2 D HA -0.125 4.515 4.640 0.000 0.000 0.194 -2 D C 1.954 178.303 176.300 0.082 0.000 0.990 -2 D CA 0.936 54.993 54.000 0.095 0.000 0.826 -2 D CB -0.036 40.800 40.800 0.060 0.000 0.971 -2 D HN 0.281 nan 8.370 nan 0.000 0.453 -1 K N 0.312 120.745 120.400 0.055 0.000 2.097 -1 K HA -0.063 4.257 4.320 0.000 0.000 0.206 -1 K C 2.359 178.989 176.600 0.050 0.000 1.049 -1 K CA 0.457 56.768 56.287 0.039 0.000 0.933 -1 K CB -0.121 32.394 32.500 0.026 0.000 0.717 -1 K HN 0.089 nan 8.250 nan 0.000 0.442 0 L N -0.031 121.230 121.223 0.064 0.000 2.046 0 L HA -0.241 4.099 4.340 0.000 0.000 0.208 0 L C 2.576 179.511 176.870 0.108 0.000 1.077 0 L CA 1.465 56.344 54.840 0.064 0.000 0.747 0 L CB -0.438 41.651 42.059 0.051 0.000 0.896 0 L HN 0.378 nan 8.230 nan 0.000 0.432 1 H N -0.597 118.475 119.070 0.002 0.000 2.319 1 H HA -0.202 4.355 4.556 0.000 0.000 0.299 1 H C 2.488 177.814 175.328 -0.003 0.000 1.092 1 H CA 1.477 57.524 56.048 -0.002 0.000 1.302 1 H CB 0.259 30.021 29.762 0.001 0.000 1.373 1 H HN 0.414 nan 8.280 nan 0.000 0.497 2 S N 0.016 115.738 115.700 0.037 0.000 2.399 2 S HA -0.205 4.265 4.470 0.000 0.000 0.231 2 S C 2.039 176.636 174.600 -0.006 0.000 1.022 2 S CA 1.375 59.544 58.200 -0.051 0.000 0.983 2 S CB -0.269 62.907 63.200 -0.041 0.000 0.803 2 S HN 0.558 nan 8.310 nan 0.000 0.480 3 Q N 1.081 120.893 119.800 0.021 0.000 2.046 3 Q HA 0.088 4.428 4.340 0.000 0.000 0.200 3 Q C 2.663 178.666 176.000 0.006 0.000 0.975 3 Q CA 1.398 57.205 55.803 0.006 0.000 0.836 3 Q CB -0.544 28.200 28.738 0.010 0.000 0.896 3 Q HN 0.762 nan 8.270 nan 0.000 0.428 4 A N 1.337 124.182 122.820 0.042 0.000 1.902 4 A HA -0.232 4.089 4.320 0.000 0.000 0.217 4 A C 1.763 179.371 177.584 0.041 0.000 1.181 4 A CA 1.598 53.660 52.037 0.042 0.000 0.623 4 A CB -0.562 18.479 19.000 0.067 0.000 0.818 4 A HN 0.308 nan 8.150 nan 0.000 0.443 5 N N -0.219 118.520 118.700 0.066 0.000 2.069 5 N HA -0.150 4.591 4.740 0.000 0.000 0.191 5 N C 1.602 177.108 175.510 -0.006 0.000 1.031 5 N CA 1.539 54.617 53.050 0.046 0.000 0.852 5 N CB -0.575 37.919 38.487 0.012 0.000 1.018 5 N HN 0.401 nan 8.380 nan 0.000 0.423 6 L N 0.591 121.778 121.223 -0.061 0.000 2.046 6 L HA -0.046 4.294 4.340 0.000 0.000 0.208 6 L C 2.207 178.956 176.870 -0.203 0.000 1.077 6 L CA 1.419 56.163 54.840 -0.160 0.000 0.747 6 L CB -0.662 41.323 42.059 -0.124 0.000 0.896 6 L HN 0.040 nan 8.230 nan 0.000 0.432 7 M N -0.615 118.913 119.600 -0.121 0.000 2.080 7 M HA -0.212 4.268 4.480 0.000 0.000 0.260 7 M C 2.474 178.710 176.300 -0.107 0.000 1.068 7 M CA 1.715 56.943 55.300 -0.119 0.000 1.109 7 M CB -0.479 32.078 32.600 -0.072 0.000 1.342 7 M HN 0.204 nan 8.290 nan 0.000 0.405 8 R N -0.617 119.856 120.500 -0.045 0.000 2.083 8 R HA -0.197 4.143 4.340 0.000 0.000 0.237 8 R C 2.090 178.404 176.300 0.025 0.000 1.137 8 R CA 1.894 58.009 56.100 0.024 0.000 0.951 8 R CB -0.656 29.690 30.300 0.076 0.000 0.851 8 R HN 0.393 nan 8.270 nan 0.000 0.434 9 L N 1.247 122.415 121.223 -0.093 0.000 1.989 9 L HA -0.179 4.162 4.340 0.000 0.000 0.211 9 L C 1.840 178.381 176.870 -0.548 0.000 1.071 9 L CA 1.951 56.471 54.840 -0.533 0.000 0.749 9 L CB -0.319 41.179 42.059 -0.935 0.000 0.890 9 L HN 0.091 nan 8.230 nan 0.000 0.431 10 K N -0.888 119.186 120.400 -0.544 0.000 2.057 10 K HA -0.158 4.162 4.320 0.000 0.000 0.207 10 K C 2.332 178.817 176.600 -0.192 0.000 1.049 10 K CA 1.542 57.538 56.287 -0.485 0.000 0.931 10 K CB -0.430 31.779 32.500 -0.485 0.000 0.714 10 K HN 0.495 nan 8.250 nan 0.000 0.440 11 S N 1.396 117.016 115.700 -0.134 0.000 2.368 11 S HA -0.194 4.276 4.470 0.000 0.000 0.225 11 S C 1.519 176.160 174.600 0.069 0.000 1.030 11 S CA 1.748 59.936 58.200 -0.020 0.000 0.999 11 S CB -0.258 62.925 63.200 -0.029 0.000 0.844 11 S HN 0.163 nan 8.310 nan 0.000 0.459 12 D N 1.232 121.648 120.400 0.027 0.000 2.117 12 D HA 0.023 4.663 4.640 0.000 0.000 0.198 12 D C 1.999 178.333 176.300 0.057 0.000 0.982 12 D CA 0.926 54.967 54.000 0.069 0.000 0.828 12 D CB -0.427 40.454 40.800 0.134 0.000 0.967 12 D HN 0.392 nan 8.370 nan 0.000 0.464 13 L N -0.321 120.895 121.223 -0.012 0.000 2.093 13 L HA -0.113 4.228 4.340 0.000 0.000 0.208 13 L C 2.291 179.239 176.870 0.131 0.000 1.085 13 L CA 0.717 55.582 54.840 0.042 0.000 0.755 13 L CB -0.267 41.786 42.059 -0.010 0.000 0.904 13 L HN 0.013 nan 8.230 nan 0.000 0.435 14 F N 0.523 120.468 119.950 -0.010 0.000 2.149 14 F HA -0.096 4.431 4.527 0.000 0.000 0.294 14 F C 2.195 178.016 175.800 0.034 0.000 1.095 14 F CA 1.279 59.292 58.000 0.022 0.000 1.276 14 F CB -0.145 38.853 39.000 -0.003 0.000 1.023 14 F HN 0.026 nan 8.300 nan 0.000 0.480 15 N N 1.347 120.173 118.700 0.210 0.000 2.521 15 N HA -0.074 4.666 4.740 0.000 0.000 0.188 15 N C 0.007 175.522 175.510 0.009 0.000 1.146 15 N CA 0.116 53.218 53.050 0.086 0.000 0.893 15 N CB -0.376 38.231 38.487 0.200 0.000 0.975 15 N HN 0.411 nan 8.380 nan 0.000 0.451 16 R N 0.508 121.014 120.500 0.010 0.000 2.537 16 R HA 0.149 4.489 4.340 0.000 0.000 0.280 16 R C 0.343 176.638 176.300 -0.009 0.000 1.058 16 R CA -0.137 55.976 56.100 0.022 0.000 1.057 16 R CB 0.619 30.949 30.300 0.050 0.000 0.973 16 R HN -0.253 nan 8.270 nan 0.000 0.438 17 S N 3.222 118.923 115.700 0.002 0.000 2.596 17 S HA 0.134 4.605 4.470 0.000 0.000 0.260 17 S C -1.572 173.022 174.600 -0.011 0.000 1.336 17 S CA -0.834 57.361 58.200 -0.009 0.000 0.993 17 S CB 0.177 63.377 63.200 -0.000 0.000 0.923 17 S HN 0.812 nan 8.310 nan 0.000 0.567 18 P HA -0.221 nan 4.420 nan 0.000 0.016 18 P C -0.073 177.220 177.300 -0.011 0.000 0.704 18 P CA 0.866 63.952 63.100 -0.023 0.000 1.034 18 P CB -1.632 30.044 31.700 -0.040 0.000 1.906 19 M N -3.232 116.354 119.600 -0.023 0.000 2.621 19 M HA -0.154 4.326 4.480 0.000 0.000 0.511 19 M C -0.013 176.333 176.300 0.078 0.000 1.534 19 M CA 0.348 55.638 55.300 -0.017 0.000 0.989 19 M CB -1.609 30.907 32.600 -0.139 0.000 1.872 19 M HN -0.010 nan 8.290 nan 0.000 0.513 20 Y N 6.088 126.362 120.300 -0.044 0.000 2.839 20 Y HA -0.112 4.439 4.550 0.000 0.000 0.397 20 Y C -1.632 174.231 175.900 -0.063 0.000 1.089 20 Y CA 0.107 58.171 58.100 -0.060 0.000 1.553 20 Y CB -0.081 38.347 38.460 -0.053 0.000 1.015 20 Y HN 0.728 nan 8.280 nan 0.000 0.528 21 P HA 0.340 nan 4.420 nan 0.000 0.254 21 P C 0.181 177.615 177.300 0.223 0.000 1.620 21 P CA 0.760 63.983 63.100 0.204 0.000 1.050 21 P CB 0.073 31.812 31.700 0.066 0.000 1.539 22 G N 1.848 110.846 108.800 0.331 0.000 2.712 22 G HA2 -0.108 3.853 3.960 0.000 0.000 0.686 22 G HA3 -0.108 3.853 3.960 0.000 0.000 0.686 22 G C -3.124 171.764 174.900 -0.021 0.000 1.321 22 G CA -0.982 44.097 45.100 -0.035 0.000 0.813 22 G HN 0.120 nan 8.290 nan 0.000 0.599 23 P HA 0.393 nan 4.420 nan 0.000 0.269 23 P C 0.462 177.664 177.300 -0.163 0.000 1.209 23 P CA 0.809 63.706 63.100 -0.337 0.000 0.776 23 P CB 1.106 32.500 31.700 -0.510 0.000 0.876 24 T N -1.880 112.608 114.554 -0.110 0.000 2.804 24 T HA 0.377 4.727 4.350 0.000 0.000 0.290 24 T C 1.095 175.780 174.700 -0.025 0.000 1.099 24 T CA -0.824 61.266 62.100 -0.016 0.000 1.011 24 T CB 1.463 70.314 68.868 -0.028 0.000 1.291 24 T HN 0.125 nan 8.240 nan 0.000 0.523 25 K N 0.291 120.688 120.400 -0.004 0.000 2.032 25 K HA -0.097 4.223 4.320 0.000 0.000 0.209 25 K C 1.426 177.977 176.600 -0.082 0.000 1.048 25 K CA 2.044 58.304 56.287 -0.045 0.000 0.927 25 K CB -0.180 32.274 32.500 -0.076 0.000 0.712 25 K HN 0.575 nan 8.250 nan 0.000 0.441 26 D N 0.258 120.611 120.400 -0.078 0.000 2.363 26 D HA -0.088 4.553 4.640 0.000 0.000 0.220 26 D C 0.099 176.345 176.300 -0.090 0.000 0.994 26 D CA 0.906 54.856 54.000 -0.084 0.000 0.890 26 D CB 0.149 40.903 40.800 -0.076 0.000 0.906 26 D HN 0.153 nan 8.370 nan 0.000 0.530 27 D N 0.268 120.607 120.400 -0.101 0.000 2.945 27 D HA 0.134 4.774 4.640 0.000 0.000 0.340 27 D C -2.587 173.638 176.300 -0.125 0.000 1.240 27 D CA -1.744 52.179 54.000 -0.130 0.000 0.749 27 D CB 1.098 41.782 40.800 -0.192 0.000 1.217 27 D HN -0.093 nan 8.370 nan 0.000 0.514 28 P HA 0.351 nan 4.420 nan 0.000 0.275 28 P C -0.717 176.549 177.300 -0.056 0.000 1.266 28 P CA -0.722 62.340 63.100 -0.063 0.000 0.793 28 P CB 1.461 33.152 31.700 -0.015 0.000 1.074 29 L N -0.635 120.562 121.223 -0.044 0.000 2.434 29 L HA 0.517 4.858 4.340 0.000 0.000 0.260 29 L C -0.994 175.898 176.870 0.037 0.000 0.983 29 L CA -0.052 54.784 54.840 -0.007 0.000 0.820 29 L CB 2.242 44.261 42.059 -0.067 0.000 1.361 29 L HN 0.276 nan 8.230 nan 0.000 0.410 30 T N 2.960 117.565 114.554 0.085 0.000 2.786 30 T HA 0.608 4.959 4.350 0.000 0.000 0.283 30 T C -0.780 174.014 174.700 0.157 0.000 0.992 30 T CA -0.414 61.744 62.100 0.096 0.000 0.954 30 T CB 1.413 70.327 68.868 0.077 0.000 0.934 30 T HN 0.316 nan 8.240 nan 0.000 0.440 31 V N 3.905 123.905 119.914 0.143 0.000 2.394 31 V HA 0.399 4.520 4.120 0.000 0.000 0.282 31 V C 0.457 176.629 176.094 0.131 0.000 1.031 31 V CA -0.651 61.762 62.300 0.187 0.000 0.881 31 V CB 1.601 33.507 31.823 0.138 0.000 0.982 31 V HN 0.956 nan 8.190 nan 0.000 0.451 32 T N 6.902 121.538 114.554 0.136 0.000 2.767 32 T HA 0.582 4.932 4.350 0.000 0.000 0.288 32 T C -0.275 174.434 174.700 0.015 0.000 0.963 32 T CA -0.214 61.924 62.100 0.062 0.000 1.019 32 T CB 0.645 69.540 68.868 0.045 0.000 0.923 32 T HN 0.327 nan 8.240 nan 0.000 0.468 33 L N 2.635 123.833 121.223 -0.042 0.000 2.325 33 L HA 0.808 5.148 4.340 0.000 0.000 0.278 33 L C 0.588 177.329 176.870 -0.215 0.000 1.023 33 L CA -0.653 54.082 54.840 -0.176 0.000 0.811 33 L CB 1.772 43.719 42.059 -0.187 0.000 1.249 33 L HN 0.791 nan 8.230 nan 0.000 0.431 34 G N 1.715 110.285 108.800 -0.384 0.000 2.659 34 G HA2 0.674 4.635 3.960 0.000 0.000 0.296 34 G HA3 0.674 4.635 3.960 0.000 0.000 0.296 34 G C -1.814 172.744 174.900 -0.571 0.000 1.369 34 G CA -0.333 44.591 45.100 -0.294 0.000 0.937 34 G HN 0.251 nan 8.290 nan 0.000 0.485 35 F N 0.469 120.337 119.950 -0.137 0.000 2.493 35 F HA 0.488 5.015 4.527 0.000 0.000 0.329 35 F C 0.501 176.267 175.800 -0.056 0.000 1.126 35 F CA -0.617 57.296 58.000 -0.145 0.000 0.937 35 F CB 2.945 41.766 39.000 -0.298 0.000 1.146 35 F HN 0.216 nan 8.300 nan 0.000 0.442 36 T N 5.070 119.715 114.554 0.151 0.000 2.781 36 T HA 0.340 4.690 4.350 0.000 0.000 0.305 36 T C -0.673 174.063 174.700 0.060 0.000 1.001 36 T CA -0.342 61.805 62.100 0.079 0.000 0.950 36 T CB 0.421 69.313 68.868 0.040 0.000 0.955 36 T HN 0.310 nan 8.240 nan 0.000 0.471 37 L N 4.235 125.515 121.223 0.096 0.000 2.281 37 L HA 0.347 4.687 4.340 0.000 0.000 0.285 37 L C 1.104 178.069 176.870 0.160 0.000 1.074 37 L CA 0.422 55.355 54.840 0.153 0.000 0.817 37 L CB 0.862 43.012 42.059 0.152 0.000 1.168 37 L HN 0.630 nan 8.230 nan 0.000 0.434 38 Q N 1.706 121.521 119.800 0.024 0.000 2.287 38 Q HA 0.142 4.483 4.340 0.000 0.000 0.201 38 Q C -0.453 175.350 176.000 -0.329 0.000 0.946 38 Q CA 0.571 56.286 55.803 -0.146 0.000 0.868 38 Q CB 0.697 29.279 28.738 -0.261 0.000 0.967 38 Q HN 0.694 nan 8.270 nan 0.000 0.516 39 D N -0.967 119.328 120.400 -0.174 0.000 2.837 39 D HA 0.294 4.935 4.640 0.000 0.000 0.220 39 D C -1.474 174.867 176.300 0.069 0.000 1.236 39 D CA -0.411 53.450 54.000 -0.231 0.000 0.838 39 D CB 1.609 42.317 40.800 -0.154 0.000 1.647 39 D HN -0.012 nan 8.370 nan 0.000 0.486 40 I N 3.883 124.569 120.570 0.193 0.000 2.291 40 I HA 0.133 4.303 4.170 0.000 0.000 0.290 40 I C 1.389 177.606 176.117 0.167 0.000 1.050 40 I CA -0.510 60.849 61.300 0.098 0.000 1.245 40 I CB 1.476 39.432 38.000 -0.073 0.000 1.405 40 I HN 0.257 nan 8.210 nan 0.000 0.478 41 V N 5.211 125.183 119.914 0.096 0.000 2.446 41 V HA 0.015 4.135 4.120 0.000 0.000 0.244 41 V C 0.906 177.116 176.094 0.193 0.000 1.039 41 V CA 1.276 63.653 62.300 0.128 0.000 1.045 41 V CB -0.311 31.548 31.823 0.059 0.000 0.681 41 V HN 0.647 nan 8.190 nan 0.000 0.459 42 K N -0.190 120.271 120.400 0.102 0.000 2.525 42 K HA 0.654 4.974 4.320 0.000 0.000 0.254 42 K C -1.654 174.928 176.600 -0.031 0.000 0.934 42 K CA -0.310 56.041 56.287 0.107 0.000 0.802 42 K CB 2.268 34.807 32.500 0.065 0.000 1.295 42 K HN 0.173 nan 8.250 nan 0.000 0.433 43 A N 3.446 126.276 122.820 0.016 0.000 2.360 43 A HA 0.228 4.548 4.320 0.000 0.000 0.309 43 A C -1.021 176.587 177.584 0.039 0.000 1.311 43 A CA -0.581 51.430 52.037 -0.042 0.000 0.805 43 A CB 0.609 19.560 19.000 -0.082 0.000 1.144 43 A HN 0.639 nan 8.150 nan 0.000 0.486 44 D N 2.789 123.188 120.400 -0.001 0.000 2.365 44 D HA 0.167 4.807 4.640 0.000 0.000 0.237 44 D C 1.283 177.583 176.300 0.001 0.000 1.190 44 D CA 0.535 54.541 54.000 0.010 0.000 0.867 44 D CB 1.031 41.830 40.800 -0.003 0.000 1.050 44 D HN 0.459 nan 8.370 nan 0.000 0.491 45 S N 1.345 117.056 115.700 0.019 0.000 2.527 45 S HA -0.107 4.363 4.470 0.000 0.000 0.222 45 S C 1.616 176.218 174.600 0.002 0.000 0.985 45 S CA 0.435 58.641 58.200 0.010 0.000 0.921 45 S CB -0.059 63.155 63.200 0.023 0.000 0.772 45 S HN 0.346 nan 8.310 nan 0.000 0.529 46 S N 1.215 116.918 115.700 0.004 0.000 2.558 46 S HA 0.051 4.521 4.470 0.000 0.000 0.217 46 S C 1.429 176.026 174.600 -0.005 0.000 0.975 46 S CA 0.565 58.766 58.200 0.001 0.000 0.912 46 S CB -0.437 62.766 63.200 0.006 0.000 0.776 46 S HN 0.733 nan 8.310 nan 0.000 0.526 47 T N -2.300 112.248 114.554 -0.011 0.000 3.087 47 T HA 0.274 4.624 4.350 0.000 0.000 0.283 47 T C 0.020 174.701 174.700 -0.031 0.000 0.956 47 T CA -0.374 61.716 62.100 -0.017 0.000 0.894 47 T CB -0.407 68.451 68.868 -0.016 0.000 1.160 47 T HN 0.169 nan 8.240 nan 0.000 0.532 48 N N 2.320 120.997 118.700 -0.037 0.000 2.705 48 N HA -0.135 4.606 4.740 0.000 0.000 0.255 48 N C -0.871 174.577 175.510 -0.104 0.000 1.008 48 N CA 0.921 53.935 53.050 -0.060 0.000 0.742 48 N CB -1.152 37.307 38.487 -0.048 0.000 0.906 48 N HN 0.762 nan 8.380 nan 0.000 0.541 49 E N -0.515 119.617 120.200 -0.113 0.000 2.199 49 E HA 0.617 4.967 4.350 0.000 0.000 0.269 49 E C -0.516 175.955 176.600 -0.215 0.000 0.899 49 E CA -0.813 55.488 56.400 -0.166 0.000 0.772 49 E CB 2.302 31.950 29.700 -0.087 0.000 1.155 49 E HN -0.055 nan 8.360 nan 0.000 0.408 50 V N 2.671 122.347 119.914 -0.397 0.000 2.604 50 V HA 0.255 4.375 4.120 0.000 0.000 0.305 50 V C -1.117 174.875 176.094 -0.170 0.000 1.043 50 V CA -0.863 61.222 62.300 -0.358 0.000 0.888 50 V CB 2.149 33.671 31.823 -0.502 0.000 0.995 50 V HN 0.638 nan 8.190 nan 0.000 0.429 51 D N 4.566 124.936 120.400 -0.051 0.000 2.349 51 D HA 0.596 5.236 4.640 0.000 0.000 0.232 51 D C -0.563 175.794 176.300 0.095 0.000 1.071 51 D CA -0.017 54.021 54.000 0.064 0.000 0.832 51 D CB 1.413 42.234 40.800 0.036 0.000 1.086 51 D HN 0.274 nan 8.370 nan 0.000 0.504 52 L N 1.403 122.747 121.223 0.202 0.000 2.334 52 L HA 0.653 4.993 4.340 0.000 0.000 0.273 52 L C -0.446 176.507 176.870 0.139 0.000 1.013 52 L CA -1.262 53.699 54.840 0.201 0.000 0.816 52 L CB 1.931 44.175 42.059 0.310 0.000 1.278 52 L HN -0.006 nan 8.230 nan 0.000 0.431 53 V N 2.615 122.577 119.914 0.080 0.000 2.409 53 V HA 0.493 4.614 4.120 0.000 0.000 0.291 53 V C -0.994 175.102 176.094 0.004 0.000 1.020 53 V CA -0.517 61.748 62.300 -0.057 0.000 0.848 53 V CB 1.284 33.060 31.823 -0.078 0.000 0.990 53 V HN 0.663 nan 8.190 nan 0.000 0.430 54 Y N 2.538 122.854 120.300 0.026 0.000 2.615 54 Y HA 0.722 5.272 4.550 0.000 0.000 0.341 54 Y C -1.371 174.612 175.900 0.139 0.000 1.089 54 Y CA -1.985 56.124 58.100 0.015 0.000 1.049 54 Y CB 1.322 39.846 38.460 0.108 0.000 1.296 54 Y HN 0.484 nan 8.280 nan 0.000 0.470 55 Y N 1.040 121.463 120.300 0.205 0.000 2.326 55 Y HA 0.320 4.870 4.550 0.000 0.000 0.337 55 Y C 0.060 176.024 175.900 0.107 0.000 1.023 55 Y CA -0.943 57.198 58.100 0.068 0.000 1.143 55 Y CB 1.629 40.086 38.460 -0.005 0.000 1.183 55 Y HN 0.639 nan 8.280 nan 0.000 0.485 56 E N 4.840 125.137 120.200 0.160 0.000 2.092 56 E HA 0.083 4.434 4.350 0.000 0.000 0.271 56 E C -1.043 175.389 176.600 -0.281 0.000 0.919 56 E CA -0.634 55.651 56.400 -0.192 0.000 0.760 56 E CB 1.026 30.688 29.700 -0.064 0.000 1.106 56 E HN 0.657 nan 8.360 nan 0.000 0.408 57 Q N 4.603 124.206 119.800 -0.329 0.000 2.303 57 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 57 Q C -1.049 174.851 176.000 -0.166 0.000 0.941 57 Q CA -0.436 55.243 55.803 -0.208 0.000 0.931 57 Q CB 1.140 29.795 28.738 -0.139 0.000 1.215 57 Q HN 0.533 nan 8.270 nan 0.000 0.437 58 Q N 3.018 122.797 119.800 -0.034 0.000 2.342 58 Q HA 0.570 4.910 4.340 0.000 0.000 0.267 58 Q C -1.045 175.103 176.000 0.247 0.000 1.038 58 Q CA -0.819 55.082 55.803 0.164 0.000 0.832 58 Q CB 2.462 31.413 28.738 0.355 0.000 1.323 58 Q HN 0.443 nan 8.270 nan 0.000 0.448 59 R N 1.933 122.616 120.500 0.306 0.000 2.604 59 R HA 0.525 4.866 4.340 0.000 0.000 0.281 59 R C -1.903 174.646 176.300 0.415 0.000 1.020 59 R CA -0.416 55.788 56.100 0.172 0.000 0.899 59 R CB 1.804 32.124 30.300 0.034 0.000 1.205 59 R HN 0.824 nan 8.270 nan 0.000 0.450 60 W N 1.588 122.920 121.300 0.054 0.000 3.005 60 W HA 0.555 5.216 4.660 0.000 0.000 0.343 60 W C -1.743 174.802 176.519 0.044 0.000 1.243 60 W CA -0.967 56.419 57.345 0.067 0.000 1.186 60 W CB 1.023 30.567 29.460 0.139 0.000 1.453 60 W HN 0.333 nan 8.180 nan 0.000 0.575 61 K N 2.053 122.573 120.400 0.200 0.000 2.471 61 K HA 0.621 4.941 4.320 0.000 0.000 0.252 61 K C -1.819 174.874 176.600 0.156 0.000 0.938 61 K CA -0.598 55.721 56.287 0.054 0.000 0.796 61 K CB 1.384 33.889 32.500 0.008 0.000 1.161 61 K HN 0.717 nan 8.250 nan 0.000 0.425 62 L N 4.035 125.344 121.223 0.143 0.000 2.341 62 L HA 0.340 4.680 4.340 0.000 0.000 0.278 62 L C 0.967 177.906 176.870 0.114 0.000 1.005 62 L CA -1.034 53.927 54.840 0.202 0.000 0.818 62 L CB 1.601 43.866 42.059 0.343 0.000 1.259 62 L HN 0.691 nan 8.230 nan 0.000 0.418 63 N N 0.884 119.629 118.700 0.074 0.000 2.149 63 N HA -0.164 4.576 4.740 0.000 0.000 0.188 63 N C 1.716 177.274 175.510 0.081 0.000 1.019 63 N CA 1.726 54.804 53.050 0.045 0.000 0.857 63 N CB 0.011 38.503 38.487 0.008 0.000 0.997 63 N HN 0.734 nan 8.380 nan 0.000 0.426 64 S N -0.405 115.363 115.700 0.114 0.000 2.603 64 S HA 0.065 4.535 4.470 0.000 0.000 0.229 64 S C 1.486 176.201 174.600 0.192 0.000 0.972 64 S CA 0.321 58.608 58.200 0.144 0.000 0.935 64 S CB -0.192 63.108 63.200 0.167 0.000 0.769 64 S HN 0.258 nan 8.310 nan 0.000 0.536 65 L N 0.083 121.427 121.223 0.200 0.000 2.766 65 L HA 0.409 4.749 4.340 0.000 0.000 0.242 65 L C 0.551 177.602 176.870 0.302 0.000 1.136 65 L CA -0.175 54.825 54.840 0.266 0.000 0.933 65 L CB -0.054 42.141 42.059 0.227 0.000 1.241 65 L HN 0.284 nan 8.230 nan 0.000 0.522 66 M N 0.663 120.370 119.600 0.179 0.000 2.243 66 M HA 0.138 4.618 4.480 0.000 0.000 0.341 66 M C -0.634 175.841 176.300 0.292 0.000 1.130 66 M CA 0.544 55.901 55.300 0.097 0.000 1.162 66 M CB 0.589 33.215 32.600 0.043 0.000 1.497 66 M HN 0.166 nan 8.290 nan 0.000 0.456 67 W N 1.563 122.913 121.300 0.083 0.000 3.074 67 W HA 0.490 5.151 4.660 0.001 0.000 0.332 67 W C -1.971 174.646 176.519 0.163 0.000 1.253 67 W CA -1.060 56.336 57.345 0.086 0.000 1.180 67 W CB 0.494 29.898 29.460 -0.094 0.000 1.445 67 W HN 0.417 nan 8.180 nan 0.000 0.573 68 D N 2.340 123.007 120.400 0.446 0.000 2.359 68 D HA 0.388 5.028 4.640 0.000 0.000 0.230 68 D C -1.531 175.044 176.300 0.459 0.000 1.118 68 D CA -2.535 51.640 54.000 0.293 0.000 0.844 68 D CB 1.990 42.925 40.800 0.224 0.000 1.059 68 D HN 0.052 nan 8.370 nan 0.000 0.493 69 P HA -0.133 nan 4.420 nan 0.000 0.218 69 P C 0.835 178.278 177.300 0.238 0.000 1.146 69 P CA 0.767 64.055 63.100 0.313 0.000 0.813 69 P CB 0.303 31.989 31.700 -0.023 0.000 0.778 70 N N -0.473 118.317 118.700 0.149 0.000 2.289 70 N HA -0.132 4.608 4.740 0.000 0.000 0.184 70 N C 1.394 176.949 175.510 0.074 0.000 1.016 70 N CA 1.074 54.177 53.050 0.089 0.000 0.872 70 N CB -0.436 38.084 38.487 0.055 0.000 0.973 70 N HN 0.352 nan 8.380 nan 0.000 0.433 71 E N -1.217 119.051 120.200 0.113 0.000 2.442 71 E HA -0.001 4.349 4.350 0.000 0.000 0.195 71 E C -0.206 176.193 176.600 -0.334 0.000 1.030 71 E CA 0.322 56.665 56.400 -0.095 0.000 0.869 71 E CB 0.199 29.832 29.700 -0.113 0.000 0.857 71 E HN 0.416 nan 8.360 nan 0.000 0.505 72 Y N -0.211 120.136 120.300 0.078 0.000 2.516 72 Y HA 0.302 4.852 4.550 0.000 0.000 0.341 72 Y C 0.789 176.689 175.900 0.001 0.000 0.912 72 Y CA -0.503 57.603 58.100 0.009 0.000 1.167 72 Y CB 1.192 39.602 38.460 -0.082 0.000 1.195 72 Y HN -0.011 nan 8.280 nan 0.000 0.610 73 G N 1.559 110.396 108.800 0.062 0.000 2.356 73 G HA2 -0.409 3.551 3.960 0.000 0.000 0.296 73 G HA3 -0.409 3.551 3.960 0.000 0.000 0.296 73 G C 0.437 175.352 174.900 0.026 0.000 1.022 73 G CA 0.745 45.842 45.100 -0.005 0.000 0.961 73 G HN 0.707 nan 8.290 nan 0.000 0.510 74 N N -2.393 116.352 118.700 0.076 0.000 2.713 74 N HA -0.203 4.537 4.740 0.000 0.000 0.251 74 N C 0.684 176.262 175.510 0.112 0.000 1.117 74 N CA 1.523 54.617 53.050 0.073 0.000 0.770 74 N CB -1.380 37.121 38.487 0.024 0.000 1.137 74 N HN 0.817 nan 8.380 nan 0.000 0.566 75 I N 0.735 121.414 120.570 0.183 0.000 2.598 75 I HA -0.032 4.138 4.170 0.000 0.000 0.284 75 I C 1.776 178.157 176.117 0.440 0.000 1.140 75 I CA 0.825 62.268 61.300 0.239 0.000 1.420 75 I CB 0.715 38.811 38.000 0.159 0.000 1.387 75 I HN 0.266 nan 8.210 nan 0.000 0.553 76 T N 0.046 114.813 114.554 0.355 0.000 2.971 76 T HA 0.172 4.523 4.350 0.000 0.000 0.252 76 T C -0.067 174.924 174.700 0.486 0.000 1.022 76 T CA -0.205 62.082 62.100 0.312 0.000 0.980 76 T CB 0.129 69.059 68.868 0.103 0.000 1.044 76 T HN 0.698 nan 8.240 nan 0.000 0.501 77 D N 0.796 121.515 120.400 0.533 0.000 2.685 77 D HA 0.408 5.048 4.640 0.000 0.000 0.236 77 D C -1.066 175.466 176.300 0.387 0.000 1.233 77 D CA -0.892 53.365 54.000 0.428 0.000 0.760 77 D CB 0.838 41.735 40.800 0.163 0.000 1.410 77 D HN 0.348 nan 8.370 nan 0.000 0.439 78 F N -1.458 118.597 119.950 0.175 0.000 2.626 78 F HA 0.829 5.356 4.527 0.001 0.000 0.311 78 F C -0.825 174.996 175.800 0.035 0.000 1.088 78 F CA -1.180 56.851 58.000 0.052 0.000 0.949 78 F CB 1.395 40.371 39.000 -0.040 0.000 1.322 78 F HN 0.059 nan 8.300 nan 0.000 0.461 79 R N 1.050 121.644 120.500 0.158 0.000 2.368 79 R HA 0.717 5.057 4.340 0.000 0.000 0.302 79 R C -0.631 175.779 176.300 0.182 0.000 1.002 79 R CA -0.475 55.663 56.100 0.064 0.000 0.929 79 R CB 1.571 31.902 30.300 0.052 0.000 1.073 79 R HN 0.907 nan 8.270 nan 0.000 0.464 80 T N 0.158 114.770 114.554 0.098 0.000 2.883 80 T HA 0.321 4.671 4.350 0.000 0.000 0.301 80 T C -0.844 173.884 174.700 0.047 0.000 1.158 80 T CA -0.583 61.600 62.100 0.138 0.000 1.007 80 T CB 1.233 70.270 68.868 0.281 0.000 1.186 80 T HN 0.511 nan 8.240 nan 0.000 0.499 81 S N 1.689 117.412 115.700 0.038 0.000 2.549 81 S HA 0.363 4.833 4.470 0.000 0.000 0.286 81 S C 1.628 176.204 174.600 -0.041 0.000 1.314 81 S CA 0.197 58.398 58.200 0.002 0.000 1.062 81 S CB 0.354 63.557 63.200 0.006 0.000 0.865 81 S HN 0.885 nan 8.310 nan 0.000 0.498 82 A N 4.505 127.253 122.820 -0.119 0.000 2.070 82 A HA 0.165 4.485 4.320 0.000 0.000 0.220 82 A C 2.203 179.684 177.584 -0.172 0.000 1.159 82 A CA 1.491 53.363 52.037 -0.276 0.000 0.656 82 A CB -1.038 17.601 19.000 -0.602 0.000 0.800 82 A HN 1.270 nan 8.150 nan 0.000 0.453 83 A N -0.473 122.297 122.820 -0.083 0.000 2.206 83 A HA 0.002 4.322 4.320 0.000 0.000 0.211 83 A C 1.289 178.883 177.584 0.018 0.000 1.158 83 A CA 1.239 53.254 52.037 -0.037 0.000 0.761 83 A CB -0.236 18.755 19.000 -0.015 0.000 0.801 83 A HN 0.397 nan 8.150 nan 0.000 0.473 84 D N -0.198 120.226 120.400 0.039 0.000 2.349 84 D HA 0.151 4.791 4.640 0.000 0.000 0.215 84 D C 0.696 177.087 176.300 0.152 0.000 1.016 84 D CA 0.609 54.679 54.000 0.117 0.000 0.870 84 D CB 0.127 40.999 40.800 0.120 0.000 0.917 84 D HN 0.724 nan 8.370 nan 0.000 0.524 85 I N -4.569 116.057 120.570 0.094 0.000 2.969 85 I HA 0.460 4.630 4.170 0.000 0.000 0.307 85 I C -0.767 175.414 176.117 0.106 0.000 1.149 85 I CA -1.530 59.851 61.300 0.134 0.000 1.008 85 I CB 1.835 39.931 38.000 0.160 0.000 1.232 85 I HN -0.249 nan 8.210 nan 0.000 0.435 86 W N 4.444 125.706 121.300 -0.063 0.000 2.193 86 W HA 0.479 5.140 4.660 0.000 0.000 0.338 86 W C -0.327 176.124 176.519 -0.113 0.000 1.310 86 W CA 0.921 58.176 57.345 -0.150 0.000 1.243 86 W CB 0.822 30.056 29.460 -0.377 0.000 1.165 86 W HN 0.784 nan 8.180 nan 0.000 0.566 87 T N 4.725 118.635 114.554 -1.074 0.000 2.903 87 T HA 0.563 4.914 4.350 0.000 0.000 0.299 87 T C -2.652 170.889 174.700 -1.932 0.000 1.093 87 T CA -2.115 59.266 62.100 -1.198 0.000 1.002 87 T CB 1.704 70.229 68.868 -0.571 0.000 1.127 87 T HN 0.317 nan 8.240 nan 0.000 0.488 88 P HA 0.260 nan 4.420 nan 0.000 0.277 88 P C -0.457 176.594 177.300 -0.414 0.000 1.240 88 P CA -0.249 62.265 63.100 -0.977 0.000 0.798 88 P CB 0.595 31.975 31.700 -0.534 0.000 0.979 89 D N 1.875 122.208 120.400 -0.111 0.000 3.060 89 D HA 0.067 4.707 4.640 0.000 0.000 0.245 89 D C 0.133 176.530 176.300 0.161 0.000 1.274 89 D CA -0.318 53.706 54.000 0.039 0.000 0.864 89 D CB -0.546 40.344 40.800 0.149 0.000 1.073 89 D HN 0.084 nan 8.370 nan 0.000 0.473 90 I N 1.626 122.269 120.570 0.122 0.000 2.505 90 I HA 0.094 4.264 4.170 0.000 0.000 0.287 90 I C 0.478 176.749 176.117 0.257 0.000 1.104 90 I CA 0.245 61.667 61.300 0.204 0.000 1.387 90 I CB -0.015 38.078 38.000 0.155 0.000 1.404 90 I HN -0.006 nan 8.210 nan 0.000 0.528 91 T N 4.730 119.474 114.554 0.317 0.000 2.907 91 T HA 0.654 5.005 4.350 0.000 0.000 0.292 91 T C 0.104 174.865 174.700 0.102 0.000 1.043 91 T CA -0.702 61.557 62.100 0.265 0.000 1.003 91 T CB 2.103 71.150 68.868 0.298 0.000 1.084 91 T HN 0.655 nan 8.240 nan 0.000 0.483 92 A N 1.234 123.974 122.820 -0.133 0.000 2.409 92 A HA 0.440 4.760 4.320 0.000 0.000 0.262 92 A C 0.264 177.826 177.584 -0.036 0.000 1.113 92 A CA -0.252 51.423 52.037 -0.604 0.000 0.790 92 A CB -0.163 18.423 19.000 -0.689 0.000 1.046 92 A HN 0.885 nan 8.150 nan 0.000 0.496 93 Y N 1.550 121.762 120.300 -0.147 0.000 2.457 93 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 93 Y C 1.831 177.762 175.900 0.052 0.000 1.125 93 Y CA 0.931 59.070 58.100 0.065 0.000 1.254 93 Y CB -0.159 38.319 38.460 0.030 0.000 1.012 93 Y HN 0.705 nan 8.280 nan 0.000 0.555 94 S N -1.073 114.705 115.700 0.131 0.000 2.668 94 S HA 0.267 4.737 4.470 0.000 0.000 0.244 94 S C 0.153 174.835 174.600 0.136 0.000 1.140 94 S CA -0.593 57.685 58.200 0.130 0.000 1.134 94 S CB -0.444 62.840 63.200 0.139 0.000 0.954 94 S HN 0.148 nan 8.310 nan 0.000 0.490 95 S N 1.188 116.945 115.700 0.096 0.000 2.603 95 S HA 0.429 4.899 4.470 0.000 0.000 0.268 95 S C 0.986 175.637 174.600 0.084 0.000 1.317 95 S CA 0.195 58.460 58.200 0.109 0.000 1.012 95 S CB 0.931 64.168 63.200 0.060 0.000 0.926 95 S HN 0.594 nan 8.310 nan 0.000 0.539 96 T N -1.887 112.713 114.554 0.078 0.000 3.003 96 T HA 0.383 4.733 4.350 0.000 0.000 0.261 96 T C 0.377 175.094 174.700 0.028 0.000 1.003 96 T CA -0.501 61.624 62.100 0.042 0.000 0.917 96 T CB -0.002 68.882 68.868 0.026 0.000 1.084 96 T HN 0.507 nan 8.240 nan 0.000 0.522 97 R N 1.374 121.895 120.500 0.035 0.000 2.740 97 R HA 0.538 4.878 4.340 0.000 0.000 0.273 97 R C -3.272 173.038 176.300 0.016 0.000 0.998 97 R CA -2.181 53.931 56.100 0.021 0.000 0.900 97 R CB 0.788 31.102 30.300 0.025 0.000 1.223 97 R HN 0.054 nan 8.270 nan 0.000 0.466 98 P HA 0.040 nan 4.420 nan 0.000 0.265 98 P C -0.033 177.273 177.300 0.011 0.000 1.193 98 P CA -0.243 62.852 63.100 -0.009 0.000 0.765 98 P CB 0.426 32.115 31.700 -0.018 0.000 0.823 99 V N 4.150 124.077 119.914 0.021 0.000 2.788 99 V HA -0.098 4.023 4.120 0.000 0.000 0.307 99 V C 0.770 176.873 176.094 0.015 0.000 1.069 99 V CA 0.689 63.013 62.300 0.040 0.000 1.173 99 V CB -0.095 31.773 31.823 0.075 0.000 0.925 99 V HN 0.523 nan 8.190 nan 0.000 0.492 100 Q N 2.864 122.665 119.800 0.001 0.000 2.307 100 Q HA 0.479 4.819 4.340 0.000 0.000 0.262 100 Q C -1.010 174.972 176.000 -0.031 0.000 0.961 100 Q CA -0.669 55.126 55.803 -0.013 0.000 0.882 100 Q CB 2.215 30.944 28.738 -0.015 0.000 1.264 100 Q HN 0.582 nan 8.270 nan 0.000 0.446 101 V N 4.829 124.731 119.914 -0.020 0.000 2.461 101 V HA 0.090 4.210 4.120 0.000 0.000 0.275 101 V C 0.846 176.921 176.094 -0.031 0.000 1.047 101 V CA 0.154 62.438 62.300 -0.026 0.000 0.955 101 V CB 0.849 32.674 31.823 0.004 0.000 0.988 101 V HN 0.796 nan 8.190 nan 0.000 0.471 102 L N 3.569 124.764 121.223 -0.047 0.000 2.556 102 L HA 0.179 4.520 4.340 0.000 0.000 0.226 102 L C 1.103 177.951 176.870 -0.037 0.000 1.089 102 L CA 0.306 55.123 54.840 -0.038 0.000 0.864 102 L CB 0.285 42.322 42.059 -0.037 0.000 1.067 102 L HN 0.776 nan 8.230 nan 0.000 0.477 103 S N -1.359 114.311 115.700 -0.050 0.000 2.689 103 S HA 0.673 5.143 4.470 0.000 0.000 0.306 103 S C -2.618 171.970 174.600 -0.021 0.000 1.104 103 S CA -1.420 56.745 58.200 -0.058 0.000 0.973 103 S CB 1.276 64.403 63.200 -0.122 0.000 1.121 103 S HN -0.216 nan 8.310 nan 0.000 0.523 104 P HA 0.195 nan 4.420 nan 0.000 0.268 104 P C -0.805 176.546 177.300 0.085 0.000 1.208 104 P CA -0.213 62.902 63.100 0.025 0.000 0.777 104 P CB 0.221 31.930 31.700 0.015 0.000 0.875 105 Q N 2.083 121.953 119.800 0.117 0.000 2.810 105 Q HA 0.348 4.688 4.340 0.000 0.000 0.236 105 Q C -0.324 175.757 176.000 0.135 0.000 1.278 105 Q CA 0.255 56.191 55.803 0.220 0.000 1.065 105 Q CB -0.133 28.683 28.738 0.131 0.000 1.364 105 Q HN 0.464 nan 8.270 nan 0.000 0.570 106 I N 0.438 121.126 120.570 0.196 0.000 2.533 106 I HA 0.619 4.789 4.170 0.000 0.000 0.290 106 I C -0.390 175.807 176.117 0.133 0.000 1.056 106 I CA -1.062 60.291 61.300 0.088 0.000 1.057 106 I CB 2.083 40.117 38.000 0.055 0.000 1.240 106 I HN 0.231 nan 8.210 nan 0.000 0.423 107 A N 5.597 128.422 122.820 0.007 0.000 2.311 107 A HA 0.876 5.196 4.320 0.000 0.000 0.334 107 A C -0.844 176.685 177.584 -0.091 0.000 1.139 107 A CA -0.569 51.460 52.037 -0.013 0.000 0.830 107 A CB 1.653 20.570 19.000 -0.139 0.000 1.234 107 A HN 0.426 nan 8.150 nan 0.000 0.483 108 V N 1.546 121.377 119.914 -0.139 0.000 2.409 108 V HA 0.431 4.552 4.120 0.000 0.000 0.291 108 V C -0.467 175.439 176.094 -0.314 0.000 1.020 108 V CA -0.440 61.740 62.300 -0.201 0.000 0.848 108 V CB 1.309 33.057 31.823 -0.126 0.000 0.990 108 V HN 0.629 nan 8.190 nan 0.000 0.430 109 V N 4.104 123.720 119.914 -0.497 0.000 2.483 109 V HA 0.586 4.706 4.120 0.000 0.000 0.295 109 V C 0.309 176.257 176.094 -0.244 0.000 1.035 109 V CA -0.267 61.739 62.300 -0.490 0.000 0.896 109 V CB 1.980 33.332 31.823 -0.784 0.000 0.986 109 V HN 0.930 nan 8.190 nan 0.000 0.447 110 T N 1.936 116.377 114.554 -0.188 0.000 2.912 110 T HA 0.327 4.678 4.350 0.000 0.000 0.288 110 T C 1.050 175.397 174.700 -0.587 0.000 1.030 110 T CA -0.144 61.827 62.100 -0.215 0.000 1.020 110 T CB 1.306 70.025 68.868 -0.247 0.000 1.056 110 T HN 0.978 nan 8.240 nan 0.000 0.480 111 H N 0.746 119.208 119.070 -1.012 0.000 2.457 111 H HA -0.102 4.454 4.556 0.000 0.000 0.297 111 H C 1.439 176.235 175.328 -0.886 0.000 1.092 111 H CA 1.864 56.826 56.048 -1.809 0.000 1.309 111 H CB -0.174 28.676 29.762 -1.520 0.000 1.382 111 H HN 0.564 nan 8.280 nan 0.000 0.535 112 D N -0.052 119.761 120.400 -0.978 0.000 2.378 112 D HA 0.025 4.665 4.640 0.000 0.000 0.227 112 D C 1.709 177.820 176.300 -0.315 0.000 1.012 112 D CA 0.723 54.388 54.000 -0.558 0.000 0.905 112 D CB -0.482 40.007 40.800 -0.519 0.000 0.895 112 D HN 0.708 nan 8.370 nan 0.000 0.532 113 G N 0.010 108.631 108.800 -0.298 0.000 2.157 113 G HA2 -0.250 3.710 3.960 0.000 0.000 0.239 113 G HA3 -0.250 3.710 3.960 0.000 0.000 0.239 113 G C 0.229 175.040 174.900 -0.148 0.000 0.982 113 G CA 0.249 45.276 45.100 -0.122 0.000 0.650 113 G HN 0.754 nan 8.290 nan 0.000 0.527 114 S N -0.439 115.120 115.700 -0.234 0.000 2.537 114 S HA 0.743 5.213 4.470 0.000 0.000 0.275 114 S C 0.070 174.442 174.600 -0.379 0.000 1.272 114 S CA -0.446 57.587 58.200 -0.278 0.000 1.050 114 S CB 2.778 65.835 63.200 -0.239 0.000 0.961 114 S HN 0.959 nan 8.310 nan 0.000 0.496 115 V N 4.080 123.617 119.914 -0.629 0.000 2.581 115 V HA 0.529 4.650 4.120 0.000 0.000 0.303 115 V C -0.155 175.495 176.094 -0.739 0.000 1.041 115 V CA -0.702 61.129 62.300 -0.782 0.000 0.907 115 V CB 1.665 32.740 31.823 -1.247 0.000 0.994 115 V HN 1.000 nan 8.190 nan 0.000 0.442 116 M N 4.879 124.212 119.600 -0.445 0.000 2.197 116 M HA 0.561 5.041 4.480 0.000 0.000 0.301 116 M C -2.074 174.199 176.300 -0.046 0.000 0.987 116 M CA -0.514 54.640 55.300 -0.243 0.000 0.921 116 M CB 1.782 34.285 32.600 -0.160 0.000 1.569 116 M HN 0.669 nan 8.290 nan 0.000 0.431 117 F N 6.745 126.615 119.950 -0.134 0.000 2.539 117 F HA 0.602 5.129 4.527 0.001 0.000 0.328 117 F C -1.572 174.221 175.800 -0.011 0.000 1.148 117 F CA -1.106 56.881 58.000 -0.021 0.000 0.940 117 F CB 1.028 40.117 39.000 0.147 0.000 1.194 117 F HN 0.455 nan 8.300 nan 0.000 0.438 118 I N 8.430 128.804 120.570 -0.326 0.000 2.782 118 I HA 0.252 4.422 4.170 0.000 0.000 0.279 118 I C -2.491 173.339 176.117 -0.479 0.000 1.247 118 I CA -1.562 59.510 61.300 -0.381 0.000 1.062 118 I CB 0.903 38.769 38.000 -0.224 0.000 1.421 118 I HN 0.312 nan 8.210 nan 0.000 0.558 119 P HA 0.284 nan 4.420 nan 0.000 0.279 119 P C -0.315 176.842 177.300 -0.239 0.000 1.239 119 P CA -0.166 62.667 63.100 -0.444 0.000 0.789 119 P CB 1.583 32.981 31.700 -0.503 0.000 0.933 120 A N 3.830 126.542 122.820 -0.180 0.000 2.331 120 A HA 0.420 4.741 4.320 0.000 0.000 0.283 120 A C 0.016 177.525 177.584 -0.125 0.000 1.142 120 A CA -0.246 51.772 52.037 -0.033 0.000 0.812 120 A CB 0.212 19.235 19.000 0.038 0.000 1.074 120 A HN 0.591 nan 8.150 nan 0.000 0.497 121 Q N 0.944 120.575 119.800 -0.281 0.000 2.421 121 Q HA 0.485 4.825 4.340 0.000 0.000 0.280 121 Q C -0.884 174.867 176.000 -0.415 0.000 1.085 121 Q CA -0.831 54.761 55.803 -0.351 0.000 0.807 121 Q CB 2.789 31.296 28.738 -0.385 0.000 1.405 121 Q HN 0.758 nan 8.270 nan 0.000 0.419 122 R N 1.783 122.161 120.500 -0.203 0.000 2.338 122 R HA 0.522 4.862 4.340 0.000 0.000 0.317 122 R C -1.615 174.672 176.300 -0.020 0.000 0.968 122 R CA -0.599 55.433 56.100 -0.112 0.000 0.849 122 R CB 0.834 31.105 30.300 -0.048 0.000 1.128 122 R HN 0.573 nan 8.270 nan 0.000 0.448 123 L N 2.713 123.989 121.223 0.089 0.000 2.356 123 L HA 0.437 4.777 4.340 0.000 0.000 0.277 123 L C -1.131 175.893 176.870 0.257 0.000 0.996 123 L CA 0.005 54.971 54.840 0.210 0.000 0.822 123 L CB 2.318 44.606 42.059 0.381 0.000 1.256 123 L HN 0.474 nan 8.230 nan 0.000 0.413 124 S N 5.371 121.192 115.700 0.203 0.000 2.429 124 S HA 0.732 5.202 4.470 0.000 0.000 0.302 124 S C -0.771 173.988 174.600 0.265 0.000 1.115 124 S CA -0.354 57.959 58.200 0.189 0.000 1.095 124 S CB 0.253 63.501 63.200 0.080 0.000 0.987 124 S HN 0.512 nan 8.310 nan 0.000 0.474 125 F N 0.265 120.217 119.950 0.003 0.000 2.650 125 F HA 0.688 5.215 4.527 0.000 0.000 0.320 125 F C -0.711 175.086 175.800 -0.005 0.000 1.091 125 F CA -1.703 56.291 58.000 -0.008 0.000 0.962 125 F CB 0.993 39.975 39.000 -0.030 0.000 1.363 125 F HN 0.238 nan 8.300 nan 0.000 0.482 126 M N 3.088 122.673 119.600 -0.025 0.000 2.268 126 M HA 0.349 4.830 4.480 0.000 0.000 0.349 126 M C -0.728 175.435 176.300 -0.229 0.000 1.485 126 M CA 0.063 55.298 55.300 -0.108 0.000 1.094 126 M CB 0.418 33.027 32.600 0.016 0.000 1.843 126 M HN 0.728 nan 8.290 nan 0.000 0.460 127 c N 3.723 122.144 118.600 -0.297 0.000 2.947 127 c HA 0.322 4.892 4.570 0.000 0.000 0.401 127 c C -1.378 172.633 174.090 -0.130 0.000 1.019 127 c CA -1.018 55.163 56.329 -0.247 0.000 1.230 127 c CB 1.300 43.492 42.510 -0.529 0.000 1.644 127 c HN 0.887 nan 8.230 nan 0.000 0.523 128 D N 6.662 127.029 120.400 -0.055 0.000 2.339 128 D HA 0.414 5.054 4.640 0.000 0.000 0.241 128 D C -1.397 174.884 176.300 -0.032 0.000 1.183 128 D CA -1.748 52.229 54.000 -0.038 0.000 0.859 128 D CB 1.583 42.367 40.800 -0.027 0.000 1.067 128 D HN 0.553 nan 8.370 nan 0.000 0.484 129 P HA 0.077 nan 4.420 nan 0.000 0.256 129 P C -0.161 177.085 177.300 -0.090 0.000 1.384 129 P CA -0.280 62.789 63.100 -0.051 0.000 0.879 129 P CB -0.145 31.568 31.700 0.022 0.000 1.403 130 T N 0.886 115.399 114.554 -0.068 0.000 2.871 130 T HA 0.308 4.658 4.350 0.000 0.000 0.296 130 T C 1.478 176.125 174.700 -0.088 0.000 0.998 130 T CA 1.589 63.654 62.100 -0.059 0.000 1.162 130 T CB -0.159 68.684 68.868 -0.041 0.000 0.947 130 T HN 0.394 nan 8.240 nan 0.000 0.536 131 G N 2.280 111.036 108.800 -0.073 0.000 2.175 131 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 131 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 131 G C 1.054 175.885 174.900 -0.114 0.000 0.982 131 G CA 0.188 45.239 45.100 -0.081 0.000 0.641 131 G HN 0.689 nan 8.290 nan 0.000 0.527 132 V N 1.780 121.609 119.914 -0.141 0.000 2.759 132 V HA -0.038 4.083 4.120 0.000 0.000 0.256 132 V C 2.324 178.406 176.094 -0.021 0.000 1.080 132 V CA 2.722 64.931 62.300 -0.152 0.000 1.101 132 V CB -0.185 31.548 31.823 -0.149 0.000 0.698 132 V HN 0.671 nan 8.190 nan 0.000 0.477 133 D N -0.186 120.209 120.400 -0.008 0.000 2.349 133 D HA -0.007 4.633 4.640 0.000 0.000 0.224 133 D C 1.101 177.394 176.300 -0.011 0.000 1.029 133 D CA 0.790 54.793 54.000 0.005 0.000 0.879 133 D CB 0.072 40.878 40.800 0.009 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.528 134 S N -0.645 115.039 115.700 -0.027 0.000 2.786 134 S HA 0.267 4.737 4.470 0.000 0.000 0.307 134 S C 1.011 175.594 174.600 -0.028 0.000 1.121 134 S CA -0.686 57.498 58.200 -0.027 0.000 0.975 134 S CB 2.616 65.796 63.200 -0.033 0.000 1.220 134 S HN -0.020 nan 8.310 nan 0.000 0.550 135 E N 0.333 120.518 120.200 -0.025 0.000 2.076 135 E HA -0.115 4.236 4.350 0.000 0.000 0.190 135 E C 1.619 178.203 176.600 -0.027 0.000 0.979 135 E CA 1.159 57.546 56.400 -0.021 0.000 0.807 135 E CB -0.141 29.549 29.700 -0.016 0.000 0.761 135 E HN 0.748 nan 8.360 nan 0.000 0.454 136 E N 0.422 120.602 120.200 -0.035 0.000 2.358 136 E HA 0.038 4.389 4.350 0.000 0.000 0.195 136 E C 1.190 177.751 176.600 -0.065 0.000 1.010 136 E CA 0.767 57.143 56.400 -0.040 0.000 0.856 136 E CB -0.283 29.395 29.700 -0.036 0.000 0.795 136 E HN 0.290 nan 8.360 nan 0.000 0.504 137 G N 1.226 109.974 108.800 -0.086 0.000 2.698 137 G HA2 -0.059 3.901 3.960 0.000 0.000 0.233 137 G HA3 -0.059 3.901 3.960 0.000 0.000 0.233 137 G C -0.259 174.506 174.900 -0.225 0.000 1.352 137 G CA 0.087 45.092 45.100 -0.159 0.000 0.879 137 G HN 0.753 nan 8.290 nan 0.000 0.567 138 A N -1.252 121.310 122.820 -0.429 0.000 2.330 138 A HA 0.942 5.262 4.320 0.000 0.000 0.329 138 A C 0.157 177.546 177.584 -0.326 0.000 1.135 138 A CA 0.595 52.379 52.037 -0.421 0.000 0.817 138 A CB 1.727 20.374 19.000 -0.588 0.000 1.269 138 A HN 1.612 nan 8.150 nan 0.000 0.469 139 T N 0.539 115.026 114.554 -0.111 0.000 2.824 139 T HA 0.563 4.914 4.350 0.000 0.000 0.282 139 T C -0.821 173.951 174.700 0.121 0.000 0.993 139 T CA -0.210 61.912 62.100 0.037 0.000 0.967 139 T CB 0.757 69.638 68.868 0.021 0.000 0.960 139 T HN 0.733 nan 8.240 nan 0.000 0.441 140 c N 2.189 120.930 118.600 0.235 0.000 2.889 140 c HA 0.993 5.563 4.570 0.000 0.000 0.307 140 c C -0.109 174.119 174.090 0.229 0.000 1.251 140 c CA -0.662 55.818 56.329 0.252 0.000 1.593 140 c CB 1.299 44.009 42.510 0.334 0.000 2.104 140 c HN 1.088 nan 8.230 nan 0.000 0.476 141 A N 0.914 123.874 122.820 0.234 0.000 2.475 141 A HA 0.900 5.220 4.320 0.000 0.000 0.301 141 A C -1.444 176.210 177.584 0.117 0.000 1.059 141 A CA -0.488 51.624 52.037 0.124 0.000 0.710 141 A CB 1.635 20.679 19.000 0.073 0.000 1.288 141 A HN 1.407 nan 8.150 nan 0.000 0.408 142 V N 1.832 121.693 119.914 -0.089 0.000 2.808 142 V HA 0.562 4.682 4.120 0.000 0.000 0.308 142 V C -1.145 174.807 176.094 -0.237 0.000 1.099 142 V CA -0.751 61.412 62.300 -0.229 0.000 0.920 142 V CB 2.042 33.467 31.823 -0.663 0.000 1.014 142 V HN 0.906 nan 8.190 nan 0.000 0.425 143 K N 5.537 125.787 120.400 -0.249 0.000 2.156 143 K HA 0.579 4.900 4.320 0.000 0.000 0.271 143 K C -1.484 174.733 176.600 -0.637 0.000 0.995 143 K CA -0.170 55.956 56.287 -0.268 0.000 0.890 143 K CB 1.700 34.109 32.500 -0.151 0.000 1.073 143 K HN 0.561 nan 8.250 nan 0.000 0.454 144 F N 0.373 120.082 119.950 -0.401 0.000 2.495 144 F HA 0.581 5.108 4.527 0.000 0.000 0.327 144 F C 0.769 176.330 175.800 -0.399 0.000 1.103 144 F CA -0.304 57.485 58.000 -0.352 0.000 0.949 144 F CB 2.378 41.362 39.000 -0.026 0.000 1.142 144 F HN 0.651 nan 8.300 nan 0.000 0.457 145 G N 0.468 109.135 108.800 -0.221 0.000 2.495 145 G HA2 0.374 4.335 3.960 0.000 0.000 0.294 145 G HA3 0.374 4.335 3.960 0.000 0.000 0.294 145 G C -1.552 173.558 174.900 0.349 0.000 1.397 145 G CA -0.886 44.264 45.100 0.082 0.000 0.790 145 G HN 0.604 nan 8.290 nan 0.000 0.486 146 S N -0.729 115.192 115.700 0.369 0.000 2.568 146 S HA 0.119 4.589 4.470 0.000 0.000 0.282 146 S C 0.919 175.802 174.600 0.472 0.000 1.338 146 S CA 0.002 58.445 58.200 0.405 0.000 1.045 146 S CB 0.352 63.792 63.200 0.400 0.000 0.873 146 S HN 0.580 nan 8.310 nan 0.000 0.516 147 W N 3.699 125.135 121.300 0.228 0.000 2.494 147 W HA 0.048 4.708 4.660 0.000 0.000 0.286 147 W C 1.191 177.746 176.519 0.059 0.000 1.218 147 W CA 1.270 58.695 57.345 0.133 0.000 1.313 147 W CB 0.107 29.615 29.460 0.079 0.000 1.105 147 W HN 0.707 nan 8.180 nan 0.000 0.561 148 V N -3.486 116.500 119.914 0.120 0.000 3.451 148 V HA 0.271 4.391 4.120 0.000 0.000 0.288 148 V C -0.625 175.410 176.094 -0.099 0.000 1.502 148 V CA -0.208 62.052 62.300 -0.067 0.000 1.026 148 V CB -0.873 30.876 31.823 -0.124 0.000 0.840 148 V HN -0.082 nan 8.190 nan 0.000 0.437 149 Y N 2.643 123.042 120.300 0.164 0.000 2.330 149 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 149 Y C 1.102 177.060 175.900 0.096 0.000 1.036 149 Y CA -0.262 57.920 58.100 0.136 0.000 1.125 149 Y CB 1.724 40.279 38.460 0.158 0.000 1.194 149 Y HN 0.314 nan 8.280 nan 0.000 0.469 150 S N 0.800 116.594 115.700 0.155 0.000 2.661 150 S HA 0.330 4.801 4.470 0.000 0.000 0.265 150 S C 1.520 176.039 174.600 -0.134 0.000 1.225 150 S CA -0.198 57.871 58.200 -0.218 0.000 0.986 150 S CB 0.886 63.797 63.200 -0.482 0.000 1.008 150 S HN 0.889 nan 8.310 nan 0.000 0.565 151 G N -0.289 108.307 108.800 -0.341 0.000 2.448 151 G HA2 -0.055 3.905 3.960 0.000 0.000 0.219 151 G HA3 -0.055 3.905 3.960 0.000 0.000 0.219 151 G C 0.819 175.692 174.900 -0.045 0.000 1.127 151 G CA 0.262 45.241 45.100 -0.201 0.000 0.766 151 G HN 0.591 nan 8.290 nan 0.000 0.552 152 F N 0.850 120.743 119.950 -0.095 0.000 2.451 152 F HA 0.150 4.677 4.527 0.000 0.000 0.299 152 F C 2.381 178.159 175.800 -0.036 0.000 1.101 152 F CA 0.635 58.602 58.000 -0.056 0.000 1.436 152 F CB 0.008 38.975 39.000 -0.055 0.000 1.074 152 F HN 0.231 nan 8.300 nan 0.000 0.553 153 E N -0.727 119.570 120.200 0.161 0.000 2.207 153 E HA 0.258 4.608 4.350 0.000 0.000 0.197 153 E C 0.242 176.812 176.600 -0.050 0.000 0.914 153 E CA 0.401 56.833 56.400 0.052 0.000 0.914 153 E CB 0.576 30.356 29.700 0.132 0.000 0.893 153 E HN 0.045 nan 8.360 nan 0.000 0.479 154 I N 1.750 122.317 120.570 -0.005 0.000 2.389 154 I HA 0.267 4.437 4.170 0.000 0.000 0.288 154 I C -0.946 175.199 176.117 0.047 0.000 0.999 154 I CA -0.870 60.431 61.300 0.002 0.000 1.129 154 I CB 1.564 39.585 38.000 0.035 0.000 1.288 154 I HN -0.007 nan 8.210 nan 0.000 0.444 155 D N 6.860 127.287 120.400 0.044 0.000 2.163 155 D HA 0.548 5.188 4.640 0.000 0.000 0.248 155 D C -0.830 175.507 176.300 0.061 0.000 1.035 155 D CA -0.150 53.877 54.000 0.046 0.000 0.872 155 D CB 1.457 42.283 40.800 0.043 0.000 1.183 155 D HN 0.298 nan 8.370 nan 0.000 0.445 156 L N 2.884 124.143 121.223 0.060 0.000 2.344 156 L HA 0.564 4.904 4.340 0.000 0.000 0.272 156 L C 0.238 177.138 176.870 0.050 0.000 1.035 156 L CA -0.791 54.087 54.840 0.064 0.000 0.807 156 L CB 1.425 43.528 42.059 0.072 0.000 1.237 156 L HN 0.463 nan 8.230 nan 0.000 0.442 157 K N 0.046 120.474 120.400 0.047 0.000 2.556 157 K HA 0.671 4.991 4.320 0.000 0.000 0.274 157 K C -1.315 175.300 176.600 0.025 0.000 0.966 157 K CA -0.756 55.552 56.287 0.035 0.000 0.865 157 K CB 2.193 34.713 32.500 0.034 0.000 1.444 157 K HN 0.569 nan 8.250 nan 0.000 0.433 158 T N -1.659 112.907 114.554 0.020 0.000 2.932 158 T HA 0.308 4.658 4.350 0.000 0.000 0.289 158 T C 0.001 174.706 174.700 0.008 0.000 1.039 158 T CA -0.747 61.359 62.100 0.010 0.000 1.024 158 T CB 1.523 70.402 68.868 0.018 0.000 1.090 158 T HN 0.523 nan 8.240 nan 0.000 0.496 159 D N 0.319 120.719 120.400 -0.000 0.000 2.289 159 D HA 0.116 4.756 4.640 0.000 0.000 0.207 159 D C 0.751 177.053 176.300 0.004 0.000 0.966 159 D CA 1.031 55.031 54.000 0.000 0.000 0.868 159 D CB 0.544 41.340 40.800 -0.006 0.000 0.943 159 D HN 0.675 nan 8.370 nan 0.000 0.514 160 T N -0.949 113.609 114.554 0.007 0.000 2.840 160 T HA 0.126 4.476 4.350 0.000 0.000 0.317 160 T C -0.837 173.872 174.700 0.015 0.000 1.401 160 T CA -0.642 61.464 62.100 0.010 0.000 1.028 160 T CB 1.674 70.547 68.868 0.009 0.000 1.317 160 T HN -0.397 nan 8.240 nan 0.000 0.495 161 D N 1.029 121.437 120.400 0.014 0.000 2.347 161 D HA 0.080 4.720 4.640 0.000 0.000 0.213 161 D C 0.395 176.703 176.300 0.013 0.000 0.985 161 D CA 0.745 54.753 54.000 0.014 0.000 0.879 161 D CB 0.326 41.133 40.800 0.011 0.000 0.919 161 D HN 0.365 nan 8.370 nan 0.000 0.526 162 Q N 1.009 120.817 119.800 0.013 0.000 2.337 162 Q HA 0.201 4.541 4.340 0.000 0.000 0.255 162 Q C -0.174 175.838 176.000 0.019 0.000 0.997 162 Q CA -0.334 55.475 55.803 0.010 0.000 0.925 162 Q CB 1.842 30.585 28.738 0.009 0.000 1.212 162 Q HN -0.048 nan 8.270 nan 0.000 0.436 163 V N 2.945 122.868 119.914 0.016 0.000 2.599 163 V HA -0.107 4.013 4.120 0.000 0.000 0.300 163 V C 0.613 176.724 176.094 0.030 0.000 1.034 163 V CA -0.008 62.312 62.300 0.032 0.000 1.115 163 V CB 0.559 32.381 31.823 -0.001 0.000 0.934 163 V HN 0.626 nan 8.190 nan 0.000 0.485 164 D N 4.787 125.215 120.400 0.046 0.000 2.349 164 D HA 0.082 4.722 4.640 0.000 0.000 0.266 164 D C 0.596 176.925 176.300 0.049 0.000 1.293 164 D CA 0.290 54.316 54.000 0.042 0.000 0.926 164 D CB 0.515 41.342 40.800 0.045 0.000 1.090 164 D HN 0.480 nan 8.370 nan 0.000 0.502 165 L N 2.804 124.052 121.223 0.042 0.000 2.667 165 L HA 0.038 4.378 4.340 0.000 0.000 0.232 165 L C 2.026 178.950 176.870 0.089 0.000 1.138 165 L CA -0.020 54.857 54.840 0.062 0.000 0.921 165 L CB -0.064 41.997 42.059 0.005 0.000 1.180 165 L HN 0.353 nan 8.230 nan 0.000 0.487 166 S N -2.341 113.398 115.700 0.066 0.000 2.515 166 S HA -0.033 4.437 4.470 0.000 0.000 0.231 166 S C 1.521 176.164 174.600 0.071 0.000 0.987 166 S CA 0.613 58.851 58.200 0.063 0.000 0.936 166 S CB 0.027 63.255 63.200 0.047 0.000 0.766 166 S HN 0.266 nan 8.310 nan 0.000 0.528 167 S N 0.004 115.746 115.700 0.070 0.000 2.578 167 S HA 0.323 4.793 4.470 0.000 0.000 0.231 167 S C -0.257 174.380 174.600 0.061 0.000 0.994 167 S CA -0.722 57.502 58.200 0.041 0.000 0.956 167 S CB -0.211 62.970 63.200 -0.032 0.000 0.870 167 S HN 0.637 nan 8.310 nan 0.000 0.494 168 Y N 2.844 123.150 120.300 0.011 0.000 2.620 168 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 168 Y C 0.151 176.111 175.900 0.100 0.000 1.186 168 Y CA -0.754 57.372 58.100 0.042 0.000 1.467 168 Y CB 0.064 38.544 38.460 0.034 0.000 1.262 168 Y HN 0.278 nan 8.280 nan 0.000 0.550 169 Y N 6.633 126.604 120.300 -0.548 0.000 2.815 169 Y HA 0.080 4.630 4.550 0.000 0.000 0.346 169 Y C 1.112 176.937 175.900 -0.124 0.000 1.267 169 Y CA -0.284 57.623 58.100 -0.323 0.000 1.604 169 Y CB 0.155 38.395 38.460 -0.367 0.000 1.218 169 Y HN 0.814 nan 8.280 nan 0.000 0.527 170 A N 3.758 126.452 122.820 -0.211 0.000 1.948 170 A HA -0.179 4.141 4.320 0.000 0.000 0.220 170 A C 1.835 179.159 177.584 -0.433 0.000 1.177 170 A CA 2.071 53.981 52.037 -0.211 0.000 0.636 170 A CB -0.494 18.441 19.000 -0.109 0.000 0.815 170 A HN 0.647 nan 8.150 nan 0.000 0.449 171 S N -0.372 114.688 115.700 -1.066 0.000 2.562 171 S HA 0.273 4.743 4.470 0.000 0.000 0.246 171 S C 0.440 174.584 174.600 -0.760 0.000 1.056 171 S CA 0.116 57.825 58.200 -0.818 0.000 1.042 171 S CB -0.062 62.792 63.200 -0.576 0.000 0.822 171 S HN 0.562 nan 8.310 nan 0.000 0.465 172 S N 1.607 116.960 115.700 -0.578 0.000 2.576 172 S HA 0.143 4.614 4.470 0.000 0.000 0.272 172 S C 1.402 176.001 174.600 -0.001 0.000 1.352 172 S CA -0.271 57.906 58.200 -0.038 0.000 1.021 172 S CB 0.459 63.719 63.200 0.099 0.000 0.887 172 S HN 0.191 nan 8.310 nan 0.000 0.542 173 K N 1.566 121.976 120.400 0.015 0.000 2.283 173 K HA -0.005 4.315 4.320 0.000 0.000 0.202 173 K C -0.394 175.945 176.600 -0.435 0.000 1.048 173 K CA 1.151 57.293 56.287 -0.241 0.000 0.948 173 K CB -0.283 31.997 32.500 -0.367 0.000 0.742 173 K HN 0.662 nan 8.250 nan 0.000 0.458 174 Y N 0.881 121.293 120.300 0.187 0.000 2.425 174 Y HA 0.197 4.747 4.550 0.000 0.000 0.344 174 Y C 0.199 176.262 175.900 0.271 0.000 0.969 174 Y CA -1.420 56.827 58.100 0.244 0.000 1.052 174 Y CB 1.491 40.148 38.460 0.329 0.000 1.215 174 Y HN -0.030 nan 8.280 nan 0.000 0.451 175 E N 2.578 122.963 120.200 0.308 0.000 2.214 175 E HA 0.523 4.874 4.350 0.000 0.000 0.274 175 E C -1.112 175.516 176.600 0.045 0.000 0.977 175 E CA -0.840 55.651 56.400 0.152 0.000 0.827 175 E CB 1.575 31.325 29.700 0.084 0.000 1.130 175 E HN 0.375 nan 8.360 nan 0.000 0.394 176 I N 3.819 124.262 120.570 -0.211 0.000 2.352 176 I HA 0.046 4.216 4.170 0.000 0.000 0.290 176 I C 1.048 177.117 176.117 -0.081 0.000 1.036 176 I CA -0.313 60.868 61.300 -0.197 0.000 1.336 176 I CB 0.711 38.447 38.000 -0.441 0.000 1.407 176 I HN 0.791 nan 8.210 nan 0.000 0.497 177 L N 4.296 125.514 121.223 -0.008 0.000 2.202 177 L HA 0.060 4.400 4.340 0.000 0.000 0.205 177 L C 0.781 177.642 176.870 -0.015 0.000 1.083 177 L CA 0.611 55.447 54.840 -0.007 0.000 0.790 177 L CB -0.111 41.953 42.059 0.008 0.000 0.942 177 L HN 0.806 nan 8.230 nan 0.000 0.452 178 S N -1.063 114.631 115.700 -0.010 0.000 2.552 178 S HA 0.762 5.232 4.470 0.000 0.000 0.272 178 S C -1.211 173.379 174.600 -0.017 0.000 1.150 178 S CA -0.343 57.847 58.200 -0.016 0.000 0.849 178 S CB 2.280 65.477 63.200 -0.005 0.000 1.113 178 S HN 0.084 nan 8.310 nan 0.000 0.458 179 A N 1.696 124.498 122.820 -0.029 0.000 2.442 179 A HA 0.828 5.149 4.320 0.000 0.000 0.284 179 A C -0.178 177.387 177.584 -0.032 0.000 1.058 179 A CA -0.185 51.829 52.037 -0.038 0.000 0.738 179 A CB 1.109 20.072 19.000 -0.062 0.000 1.242 179 A HN 1.853 nan 8.150 nan 0.000 0.421 180 T N -0.008 114.525 114.554 -0.034 0.000 2.924 180 T HA 0.759 5.109 4.350 0.000 0.000 0.291 180 T C -0.749 173.929 174.700 -0.036 0.000 1.045 180 T CA -0.634 61.453 62.100 -0.022 0.000 1.015 180 T CB 1.595 70.458 68.868 -0.009 0.000 1.103 180 T HN 0.878 nan 8.240 nan 0.000 0.496 181 Q N 0.986 120.783 119.800 -0.006 0.000 2.290 181 Q HA 0.596 4.936 4.340 0.000 0.000 0.269 181 Q C -1.420 174.595 176.000 0.026 0.000 1.016 181 Q CA -0.946 54.865 55.803 0.012 0.000 0.754 181 Q CB 1.668 30.457 28.738 0.085 0.000 1.247 181 Q HN 0.678 nan 8.270 nan 0.000 0.451 182 T N 1.294 115.862 114.554 0.023 0.000 2.848 182 T HA 0.435 4.785 4.350 0.000 0.000 0.285 182 T C -0.579 174.141 174.700 0.033 0.000 0.995 182 T CA -0.829 61.286 62.100 0.025 0.000 0.970 182 T CB 1.852 70.730 68.868 0.017 0.000 0.976 182 T HN 0.552 nan 8.240 nan 0.000 0.441 183 R N 2.105 122.624 120.500 0.032 0.000 2.438 183 R HA 0.300 4.640 4.340 0.000 0.000 0.287 183 R C -0.616 175.702 176.300 0.029 0.000 1.077 183 R CA -0.141 55.981 56.100 0.035 0.000 1.034 183 R CB 0.514 30.833 30.300 0.031 0.000 0.993 183 R HN 0.655 nan 8.270 nan 0.000 0.459 184 Q N 2.485 122.304 119.800 0.032 0.000 2.347 184 Q HA 0.372 4.712 4.340 0.000 0.000 0.271 184 Q C -1.423 174.582 176.000 0.008 0.000 1.064 184 Q CA -0.972 54.845 55.803 0.023 0.000 0.800 184 Q CB 3.091 31.848 28.738 0.032 0.000 1.304 184 Q HN 0.364 nan 8.270 nan 0.000 0.438 185 V N 3.204 123.104 119.914 -0.022 0.000 2.334 185 V HA 0.237 4.357 4.120 0.000 0.000 0.281 185 V C -0.443 175.551 176.094 -0.167 0.000 1.016 185 V CA -0.813 61.427 62.300 -0.100 0.000 0.832 185 V CB 1.309 33.065 31.823 -0.112 0.000 0.999 185 V HN 0.647 nan 8.190 nan 0.000 0.439 186 Q N 4.074 123.752 119.800 -0.202 0.000 2.256 186 Q HA 0.491 4.831 4.340 0.000 0.000 0.254 186 Q C -0.599 175.077 176.000 -0.540 0.000 0.916 186 Q CA -0.264 55.344 55.803 -0.324 0.000 0.932 186 Q CB 1.739 30.304 28.738 -0.288 0.000 1.207 186 Q HN 0.689 nan 8.270 nan 0.000 0.426 187 H N 1.882 120.714 119.070 -0.398 0.000 2.492 187 H HA 0.401 4.957 4.556 0.000 0.000 0.345 187 H C -0.836 174.164 175.328 -0.548 0.000 1.136 187 H CA -0.398 55.468 56.048 -0.303 0.000 1.202 187 H CB 1.174 30.850 29.762 -0.144 0.000 1.524 187 H HN 0.488 nan 8.280 nan 0.000 0.506 188 Y N 0.040 120.427 120.300 0.146 0.000 2.376 188 Y HA 0.042 4.593 4.550 0.000 0.000 0.340 188 Y C 1.424 177.366 175.900 0.071 0.000 0.965 188 Y CA -0.837 57.303 58.100 0.068 0.000 1.078 188 Y CB 1.759 40.217 38.460 -0.004 0.000 1.193 188 Y HN 0.606 nan 8.280 nan 0.000 0.452 189 S N -1.005 114.797 115.700 0.170 0.000 2.584 189 S HA -0.175 4.296 4.470 0.000 0.000 0.240 189 S C 1.542 176.200 174.600 0.096 0.000 0.975 189 S CA 0.859 59.121 58.200 0.103 0.000 0.949 189 S CB -1.120 62.118 63.200 0.064 0.000 0.761 189 S HN 0.881 nan 8.310 nan 0.000 0.536 190 C N 0.560 119.930 119.300 0.117 0.000 2.587 190 C HA 0.310 4.771 4.460 0.000 0.000 0.282 190 C C 1.286 176.336 174.990 0.101 0.000 1.277 190 C CA -0.494 58.574 59.018 0.084 0.000 1.702 190 C CB -1.418 26.354 27.740 0.054 0.000 2.113 190 C HN 0.598 nan 8.230 nan 0.000 0.490 191 C N 1.935 121.325 119.300 0.149 0.000 2.264 191 C HA 0.449 4.909 4.460 0.000 0.000 0.322 191 C C -1.295 173.805 174.990 0.182 0.000 1.210 191 C CA -0.587 58.530 59.018 0.164 0.000 1.539 191 C CB 0.048 27.912 27.740 0.206 0.000 2.167 191 C HN 0.481 nan 8.230 nan 0.000 0.463 192 P HA -0.101 nan 4.420 nan 0.000 0.225 192 P C 0.613 177.957 177.300 0.073 0.000 1.148 192 P CA 1.183 64.358 63.100 0.125 0.000 0.779 192 P CB 0.039 31.815 31.700 0.127 0.000 0.780 193 E N 1.420 121.620 120.200 0.001 0.000 2.338 193 E HA 0.137 4.488 4.350 0.000 0.000 0.272 193 E C -2.454 173.852 176.600 -0.491 0.000 1.029 193 E CA -2.562 53.620 56.400 -0.363 0.000 0.872 193 E CB -0.147 29.343 29.700 -0.350 0.000 1.015 193 E HN 0.141 nan 8.360 nan 0.000 0.417 194 P HA 0.132 nan 4.420 nan 0.000 0.275 194 P C -1.187 175.728 177.300 -0.641 0.000 1.228 194 P CA -0.081 62.667 63.100 -0.587 0.000 0.786 194 P CB 0.179 31.556 31.700 -0.539 0.000 0.927 195 Y N 1.711 121.856 120.300 -0.258 0.000 2.352 195 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 195 Y C 0.599 176.450 175.900 -0.082 0.000 0.992 195 Y CA -0.714 57.328 58.100 -0.097 0.000 1.100 195 Y CB 1.502 39.989 38.460 0.046 0.000 1.192 195 Y HN 0.137 nan 8.280 nan 0.000 0.458 196 I N 3.047 123.690 120.570 0.123 0.000 2.530 196 I HA 0.420 4.590 4.170 0.000 0.000 0.297 196 I C -0.770 175.439 176.117 0.153 0.000 1.011 196 I CA -0.907 60.445 61.300 0.087 0.000 1.107 196 I CB 1.596 39.622 38.000 0.043 0.000 1.285 196 I HN 0.731 nan 8.210 nan 0.000 0.436 197 D N 3.134 123.599 120.400 0.110 0.000 2.583 197 D HA 0.549 5.189 4.640 0.000 0.000 0.248 197 D C -1.483 174.856 176.300 0.064 0.000 1.209 197 D CA -0.564 53.486 54.000 0.084 0.000 0.848 197 D CB 2.005 42.849 40.800 0.074 0.000 1.431 197 D HN 0.130 nan 8.370 nan 0.000 0.436 198 V N 1.244 121.204 119.914 0.076 0.000 2.398 198 V HA 0.468 4.588 4.120 0.000 0.000 0.286 198 V C -0.526 175.626 176.094 0.097 0.000 1.026 198 V CA -0.799 61.560 62.300 0.099 0.000 0.868 198 V CB 1.209 33.116 31.823 0.141 0.000 0.982 198 V HN 0.650 nan 8.190 nan 0.000 0.443 199 N N 4.263 122.993 118.700 0.049 0.000 2.485 199 N HA 0.326 5.066 4.740 0.000 0.000 0.243 199 N C -0.951 174.544 175.510 -0.025 0.000 0.987 199 N CA -0.415 52.645 53.050 0.016 0.000 0.940 199 N CB 1.181 39.677 38.487 0.015 0.000 1.122 199 N HN 0.568 nan 8.380 nan 0.000 0.509 200 L N 5.133 126.307 121.223 -0.083 0.000 2.260 200 L HA 0.480 4.820 4.340 0.000 0.000 0.289 200 L C -1.200 175.586 176.870 -0.140 0.000 1.057 200 L CA -0.367 54.342 54.840 -0.218 0.000 0.811 200 L CB 0.766 42.529 42.059 -0.493 0.000 1.184 200 L HN 0.273 nan 8.230 nan 0.000 0.429 201 V N 6.180 126.041 119.914 -0.087 0.000 2.407 201 V HA 0.510 4.630 4.120 0.000 0.000 0.291 201 V C -0.402 175.690 176.094 -0.003 0.000 1.018 201 V CA -0.689 61.600 62.300 -0.018 0.000 0.842 201 V CB 1.703 33.529 31.823 0.004 0.000 0.996 201 V HN 0.488 nan 8.190 nan 0.000 0.426 202 V N 4.696 124.642 119.914 0.053 0.000 2.495 202 V HA 0.495 4.616 4.120 0.000 0.000 0.298 202 V C -0.098 176.126 176.094 0.215 0.000 1.031 202 V CA -0.973 61.382 62.300 0.091 0.000 0.871 202 V CB 1.846 33.701 31.823 0.053 0.000 0.988 202 V HN 0.786 nan 8.190 nan 0.000 0.432 203 K N 5.050 125.550 120.400 0.167 0.000 2.265 203 K HA 0.706 5.027 4.320 0.000 0.000 0.267 203 K C -0.991 175.751 176.600 0.237 0.000 0.994 203 K CA -0.245 56.139 56.287 0.163 0.000 0.860 203 K CB 1.382 33.914 32.500 0.053 0.000 1.099 203 K HN 0.682 nan 8.250 nan 0.000 0.448 204 F N 0.395 120.341 119.950 -0.007 0.000 2.643 204 F HA 0.683 5.210 4.527 0.000 0.000 0.314 204 F C -0.809 175.029 175.800 0.063 0.000 1.096 204 F CA -1.339 56.672 58.000 0.017 0.000 0.953 204 F CB 1.429 40.440 39.000 0.019 0.000 1.345 204 F HN 0.427 nan 8.300 nan 0.000 0.468 205 R N 0.085 120.688 120.500 0.171 0.000 2.752 205 R HA 0.478 4.819 4.340 0.000 0.000 0.271 205 R C -1.694 174.766 176.300 0.266 0.000 1.026 205 R CA -1.046 55.117 56.100 0.105 0.000 0.901 205 R CB 1.648 31.958 30.300 0.017 0.000 1.243 205 R HN 0.775 nan 8.270 nan 0.000 0.463 206 E N 1.485 121.789 120.200 0.172 0.000 2.392 206 E HA 0.053 4.403 4.350 0.000 0.000 0.264 206 E C -0.344 176.256 176.600 0.001 0.000 1.024 206 E CA -0.241 56.177 56.400 0.030 0.000 0.903 206 E CB 0.858 30.544 29.700 -0.023 0.000 0.963 206 E HN 0.247 nan 8.360 nan 0.000 0.432 207 R N 2.078 122.546 120.500 -0.053 0.000 2.698 207 R HA 0.042 4.382 4.340 0.000 0.000 0.266 207 R C 0.044 176.329 176.300 -0.024 0.000 1.026 207 R CA 0.851 56.936 56.100 -0.025 0.000 1.102 207 R CB 0.482 30.750 30.300 -0.053 0.000 0.978 207 R HN 0.486 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.492 120.500 -0.013 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535