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 1nnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.513 32.500 0.021 0.000 1.064 2 T N 2.014 116.580 114.554 0.020 0.000 2.769 2 T HA 0.241 4.592 4.350 0.001 0.000 0.293 2 T C -0.253 174.453 174.700 0.010 0.000 0.931 2 T CA -0.156 61.970 62.100 0.044 0.000 1.139 2 T CB 0.839 69.726 68.868 0.032 0.000 0.881 2 T HN -0.033 nan 8.240 nan 0.000 0.532 3 V N 5.324 125.240 119.914 0.004 0.000 2.521 3 V HA 0.084 4.205 4.120 0.001 0.000 0.286 3 V C 0.567 176.666 176.094 0.008 0.000 1.034 3 V CA -0.451 61.786 62.300 -0.105 0.000 1.045 3 V CB 0.875 32.454 31.823 -0.406 0.000 0.974 3 V HN 0.632 nan 8.190 nan 0.000 0.480 4 V N 6.544 126.441 119.914 -0.028 0.000 2.432 4 V HA 0.233 4.353 4.120 0.001 0.000 0.271 4 V C 0.117 176.207 176.094 -0.005 0.000 1.046 4 V CA -0.278 62.022 62.300 0.000 0.000 0.945 4 V CB 1.416 33.228 31.823 -0.019 0.000 0.992 4 V HN 0.612 nan 8.190 nan 0.000 0.471 5 V N 4.486 124.423 119.914 0.039 0.000 2.347 5 V HA 0.347 4.467 4.120 0.001 0.000 0.280 5 V C 0.414 176.493 176.094 -0.026 0.000 1.021 5 V CA -0.249 62.062 62.300 0.018 0.000 0.847 5 V CB 1.706 33.583 31.823 0.090 0.000 0.990 5 V HN 0.918 nan 8.190 nan 0.000 0.444 6 T N 3.785 118.305 114.554 -0.056 0.000 2.882 6 T HA 0.622 4.972 4.350 0.001 0.000 0.287 6 T C -0.182 174.457 174.700 -0.103 0.000 0.992 6 T CA 0.129 62.181 62.100 -0.079 0.000 1.076 6 T CB 1.368 70.191 68.868 -0.076 0.000 0.961 6 T HN 0.919 nan 8.240 nan 0.000 0.490 7 T N 3.222 117.693 114.554 -0.139 0.000 2.671 7 T HA 0.663 5.013 4.350 0.001 0.000 0.300 7 T C -1.787 172.793 174.700 -0.200 0.000 1.238 7 T CA -0.691 61.311 62.100 -0.164 0.000 1.020 7 T CB 1.119 69.883 68.868 -0.174 0.000 1.503 7 T HN 0.700 nan 8.240 nan 0.000 0.497 8 I N 1.363 121.803 120.570 -0.216 0.000 2.769 8 I HA 0.538 4.709 4.170 0.001 0.000 0.298 8 I C -1.183 174.847 176.117 -0.145 0.000 1.128 8 I CA -1.272 59.890 61.300 -0.229 0.000 1.031 8 I CB 1.738 39.482 38.000 -0.426 0.000 1.235 8 I HN 0.601 nan 8.210 nan 0.000 0.423 9 L N 5.897 127.063 121.223 -0.096 0.000 2.485 9 L HA 0.238 4.578 4.340 0.001 0.000 0.279 9 L C -0.681 176.191 176.870 0.003 0.000 1.124 9 L CA 0.457 55.275 54.840 -0.037 0.000 0.888 9 L CB 0.014 42.069 42.059 -0.006 0.000 1.217 9 L HN 0.521 nan 8.230 nan 0.000 0.464 10 E N 2.306 122.523 120.200 0.029 0.000 2.317 10 E HA 0.238 4.588 4.350 0.001 0.000 0.270 10 E C -1.046 175.580 176.600 0.044 0.000 0.899 10 E CA -0.352 56.107 56.400 0.097 0.000 0.814 10 E CB 1.360 31.179 29.700 0.199 0.000 1.296 10 E HN 0.381 nan 8.360 nan 0.000 0.404 11 S N 5.611 121.283 115.700 -0.047 0.000 2.564 11 S HA 0.222 4.693 4.470 0.001 0.000 0.278 11 S C -1.805 172.396 174.600 -0.665 0.000 1.333 11 S CA -0.775 57.266 58.200 -0.266 0.000 1.048 11 S CB 0.897 64.033 63.200 -0.106 0.000 0.900 11 S HN 0.518 nan 8.310 nan 0.000 0.505 12 P HA 0.162 nan 4.420 nan 0.000 0.263 12 P C -0.016 176.790 177.300 -0.824 0.000 1.448 12 P CA 0.047 62.531 63.100 -1.026 0.000 0.983 12 P CB 0.021 30.911 31.700 -1.351 0.000 1.481 13 Y N 0.284 120.345 120.300 -0.398 0.000 2.153 13 Y HA 0.002 4.552 4.550 0.001 0.000 0.289 13 Y C 1.456 177.201 175.900 -0.258 0.000 1.127 13 Y CA 1.114 59.081 58.100 -0.223 0.000 1.131 13 Y CB -0.266 38.131 38.460 -0.106 0.000 0.995 13 Y HN -0.257 nan 8.280 nan 0.000 0.505 14 V N 1.239 121.114 119.914 -0.065 0.000 2.612 14 V HA 0.367 4.487 4.120 0.001 0.000 0.301 14 V C -0.675 175.379 176.094 -0.066 0.000 1.059 14 V CA -0.889 61.355 62.300 -0.093 0.000 0.886 14 V CB 1.704 33.471 31.823 -0.094 0.000 1.007 14 V HN 0.076 nan 8.190 nan 0.000 0.426 15 M N 4.718 124.291 119.600 -0.046 0.000 2.550 15 M HA 0.654 5.134 4.480 0.001 0.000 0.292 15 M C -0.963 175.363 176.300 0.043 0.000 1.221 15 M CA -0.777 54.517 55.300 -0.010 0.000 0.873 15 M CB 2.458 35.034 32.600 -0.040 0.000 1.727 15 M HN 0.335 nan 8.290 nan 0.000 0.459 16 M N 1.779 121.355 119.600 -0.040 0.000 2.217 16 M HA 0.338 4.818 4.480 0.001 0.000 0.354 16 M C -0.176 176.076 176.300 -0.080 0.000 1.225 16 M CA 0.082 55.258 55.300 -0.205 0.000 1.137 16 M CB 0.149 32.364 32.600 -0.642 0.000 1.576 16 M HN 0.535 nan 8.290 nan 0.000 0.461 17 K N 1.826 122.219 120.400 -0.012 0.000 2.258 17 K HA 0.075 4.396 4.320 0.001 0.000 0.264 17 K C 1.110 177.817 176.600 0.179 0.000 1.007 17 K CA -0.549 55.792 56.287 0.089 0.000 0.941 17 K CB 0.894 33.445 32.500 0.084 0.000 0.966 17 K HN 0.370 nan 8.250 nan 0.000 0.480 18 K N 1.502 121.988 120.400 0.143 0.000 2.074 18 K HA -0.171 4.150 4.320 0.001 0.000 0.209 18 K C 1.052 177.727 176.600 0.125 0.000 1.048 18 K CA 1.537 57.910 56.287 0.143 0.000 0.926 18 K CB -0.370 32.181 32.500 0.085 0.000 0.713 18 K HN 0.664 nan 8.250 nan 0.000 0.444 19 N N 1.381 120.123 118.700 0.071 0.000 2.376 19 N HA -0.054 4.686 4.740 0.001 0.000 0.249 19 N C 1.063 176.535 175.510 -0.063 0.000 1.140 19 N CA -0.090 52.948 53.050 -0.021 0.000 0.870 19 N CB -0.496 37.983 38.487 -0.012 0.000 1.124 19 N HN 0.363 nan 8.380 nan 0.000 0.505 20 H N 0.009 119.047 119.070 -0.053 0.000 2.456 20 H HA 0.046 4.602 4.556 0.001 0.000 0.296 20 H C 0.481 175.756 175.328 -0.088 0.000 1.079 20 H CA 0.729 56.718 56.048 -0.098 0.000 1.322 20 H CB 0.002 29.675 29.762 -0.147 0.000 1.388 20 H HN 0.104 nan 8.280 nan 0.000 0.538 21 E N 1.251 121.029 120.200 -0.704 0.000 2.333 21 E HA -0.120 4.230 4.350 0.001 0.000 0.198 21 E C 2.255 178.745 176.600 -0.185 0.000 1.007 21 E CA 1.169 57.329 56.400 -0.400 0.000 0.845 21 E CB -0.204 29.265 29.700 -0.385 0.000 0.766 21 E HN 0.817 nan 8.360 nan 0.000 0.507 22 M N -1.629 117.881 119.600 -0.149 0.000 2.428 22 M HA 0.225 4.706 4.480 0.001 0.000 0.239 22 M C 0.346 176.609 176.300 -0.061 0.000 1.121 22 M CA 0.269 55.518 55.300 -0.086 0.000 1.019 22 M CB 0.366 32.925 32.600 -0.069 0.000 1.485 22 M HN -0.218 nan 8.290 nan 0.000 0.484 23 L N 0.880 122.064 121.223 -0.064 0.000 2.332 23 L HA 0.625 4.965 4.340 0.001 0.000 0.269 23 L C -0.239 176.600 176.870 -0.052 0.000 1.016 23 L CA -0.763 54.049 54.840 -0.047 0.000 0.809 23 L CB 1.618 43.653 42.059 -0.041 0.000 1.280 23 L HN 0.158 nan 8.230 nan 0.000 0.447 24 E N -0.542 119.632 120.200 -0.043 0.000 2.378 24 E HA 0.585 4.935 4.350 0.001 0.000 0.265 24 E C -0.104 176.476 176.600 -0.034 0.000 0.932 24 E CA -0.330 56.047 56.400 -0.037 0.000 0.795 24 E CB 2.102 31.787 29.700 -0.025 0.000 1.296 24 E HN 0.768 nan 8.360 nan 0.000 0.438 25 G N 1.580 110.372 108.800 -0.013 0.000 2.574 25 G HA2 -0.357 3.604 3.960 0.001 0.000 0.282 25 G HA3 -0.357 3.604 3.960 0.001 0.000 0.282 25 G C 0.492 175.423 174.900 0.052 0.000 1.257 25 G CA 0.416 45.523 45.100 0.011 0.000 0.956 25 G HN 0.616 nan 8.290 nan 0.000 0.560 26 N N 0.731 119.460 118.700 0.048 0.000 2.289 26 N HA -0.059 4.681 4.740 0.001 0.000 0.184 26 N C 1.960 177.546 175.510 0.127 0.000 1.016 26 N CA 1.477 54.611 53.050 0.140 0.000 0.872 26 N CB -0.309 38.160 38.487 -0.031 0.000 0.973 26 N HN 0.788 nan 8.380 nan 0.000 0.433 27 E N 1.167 121.383 120.200 0.027 0.000 2.333 27 E HA -0.092 4.258 4.350 0.001 0.000 0.198 27 E C 1.493 178.070 176.600 -0.037 0.000 1.007 27 E CA 0.503 56.910 56.400 0.012 0.000 0.845 27 E CB 0.128 29.825 29.700 -0.004 0.000 0.766 27 E HN 0.294 nan 8.360 nan 0.000 0.507 28 R N -0.765 119.635 120.500 -0.167 0.000 2.189 28 R HA -0.053 4.288 4.340 0.001 0.000 0.223 28 R C 0.041 176.088 176.300 -0.421 0.000 1.092 28 R CA 0.677 56.572 56.100 -0.341 0.000 0.989 28 R CB 0.038 29.965 30.300 -0.622 0.000 0.876 28 R HN 0.151 nan 8.270 nan 0.000 0.457 29 Y N 0.355 120.667 120.300 0.020 0.000 2.496 29 Y HA 0.298 4.849 4.550 0.001 0.000 0.331 29 Y C 0.242 176.143 175.900 0.001 0.000 1.140 29 Y CA -1.255 56.839 58.100 -0.009 0.000 1.166 29 Y CB 1.172 39.619 38.460 -0.021 0.000 1.249 29 Y HN 0.003 nan 8.280 nan 0.000 0.479 30 E N -0.094 120.183 120.200 0.129 0.000 2.430 30 E HA 0.783 5.134 4.350 0.001 0.000 0.279 30 E C -0.786 175.642 176.600 -0.286 0.000 1.003 30 E CA -1.079 55.340 56.400 0.032 0.000 0.801 30 E CB 2.414 32.218 29.700 0.172 0.000 1.313 30 E HN 0.928 nan 8.360 nan 0.000 0.459 31 G N 0.095 108.449 108.800 -0.743 0.000 2.361 31 G HA2 -0.127 3.833 3.960 0.001 0.000 0.331 31 G HA3 -0.127 3.833 3.960 0.001 0.000 0.331 31 G C -0.600 173.534 174.900 -1.276 0.000 1.324 31 G CA -0.299 43.852 45.100 -1.581 0.000 0.984 31 G HN 0.626 nan 8.290 nan 0.000 0.586 32 Y N -0.049 119.417 120.300 -1.390 0.000 2.128 32 Y HA -0.122 4.429 4.550 0.000 0.000 0.284 32 Y C 3.000 178.783 175.900 -0.194 0.000 1.154 32 Y CA 3.124 60.894 58.100 -0.551 0.000 1.149 32 Y CB -0.466 37.902 38.460 -0.154 0.000 0.976 32 Y HN 0.563 nan 8.280 nan 0.000 0.505 33 C N -1.082 118.311 119.300 0.156 0.000 2.446 33 C HA -0.063 4.398 4.460 0.001 0.000 0.279 33 C C 2.770 177.712 174.990 -0.079 0.000 1.366 33 C CA 0.840 59.896 59.018 0.063 0.000 1.763 33 C CB -1.093 26.715 27.740 0.114 0.000 1.929 33 C HN 0.494 nan 8.230 nan 0.000 0.509 34 V N 1.020 120.875 119.914 -0.099 0.000 2.358 34 V HA -0.166 3.955 4.120 0.001 0.000 0.246 34 V C 2.077 178.154 176.094 -0.027 0.000 1.047 34 V CA 2.094 64.371 62.300 -0.038 0.000 1.035 34 V CB -0.628 31.191 31.823 -0.007 0.000 0.658 34 V HN 0.428 nan 8.190 nan 0.000 0.452 35 D N -0.064 120.298 120.400 -0.062 0.000 2.117 35 D HA -0.127 4.513 4.640 0.001 0.000 0.198 35 D C 1.921 178.154 176.300 -0.112 0.000 0.982 35 D CA 1.004 54.992 54.000 -0.020 0.000 0.828 35 D CB -0.254 40.587 40.800 0.068 0.000 0.967 35 D HN 0.328 nan 8.370 nan 0.000 0.464 36 L N 0.775 121.867 121.223 -0.218 0.000 2.046 36 L HA -0.051 4.290 4.340 0.001 0.000 0.208 36 L C 2.057 178.793 176.870 -0.224 0.000 1.077 36 L CA 1.770 56.449 54.840 -0.269 0.000 0.747 36 L CB -0.797 41.027 42.059 -0.393 0.000 0.896 36 L HN -0.022 nan 8.230 nan 0.000 0.432 37 A N -0.449 122.242 122.820 -0.214 0.000 1.902 37 A HA -0.104 4.217 4.320 0.001 0.000 0.217 37 A C 2.466 179.783 177.584 -0.446 0.000 1.181 37 A CA 1.811 53.659 52.037 -0.316 0.000 0.623 37 A CB -1.199 17.644 19.000 -0.262 0.000 0.818 37 A HN 0.579 nan 8.150 nan 0.000 0.443 38 A N -0.389 122.303 122.820 -0.213 0.000 1.908 38 A HA -0.181 4.140 4.320 0.001 0.000 0.218 38 A C 1.988 179.469 177.584 -0.172 0.000 1.181 38 A CA 1.767 53.743 52.037 -0.101 0.000 0.627 38 A CB -0.432 18.595 19.000 0.045 0.000 0.818 38 A HN 0.498 nan 8.150 nan 0.000 0.445 39 E N -0.130 119.988 120.200 -0.136 0.000 2.028 39 E HA -0.140 4.210 4.350 0.001 0.000 0.191 39 E C 2.115 178.665 176.600 -0.084 0.000 0.988 39 E CA 0.997 57.359 56.400 -0.062 0.000 0.799 39 E CB -0.406 29.299 29.700 0.007 0.000 0.755 39 E HN 0.539 nan 8.360 nan 0.000 0.447 40 I N 1.365 121.837 120.570 -0.164 0.000 2.163 40 I HA -0.244 3.927 4.170 0.001 0.000 0.243 40 I C 2.502 178.355 176.117 -0.441 0.000 1.085 40 I CA 1.212 62.402 61.300 -0.183 0.000 1.347 40 I CB -1.579 36.338 38.000 -0.138 0.000 1.044 40 I HN -0.043 nan 8.210 nan 0.000 0.408 41 A N 1.777 124.171 122.820 -0.710 0.000 1.908 41 A HA -0.254 4.067 4.320 0.001 0.000 0.218 41 A C 2.330 179.480 177.584 -0.723 0.000 1.181 41 A CA 2.398 53.715 52.037 -1.199 0.000 0.627 41 A CB -0.615 17.842 19.000 -0.905 0.000 0.818 41 A HN 0.628 nan 8.150 nan 0.000 0.445 42 K N -2.135 118.009 120.400 -0.426 0.000 2.116 42 K HA -0.082 4.239 4.320 0.001 0.000 0.203 42 K C 1.715 178.105 176.600 -0.350 0.000 1.052 42 K CA 1.287 57.365 56.287 -0.348 0.000 0.952 42 K CB -0.465 31.839 32.500 -0.327 0.000 0.729 42 K HN 0.494 nan 8.250 nan 0.000 0.446 43 H N 0.044 119.003 119.070 -0.185 0.000 2.524 43 H HA 0.058 4.614 4.556 0.001 0.000 0.282 43 H C 1.176 176.437 175.328 -0.113 0.000 1.016 43 H CA 0.847 56.823 56.048 -0.121 0.000 1.270 43 H CB 0.164 29.869 29.762 -0.096 0.000 1.394 43 H HN 0.330 nan 8.280 nan 0.000 0.568 44 C N -0.372 118.866 119.300 -0.104 0.000 2.906 44 C HA 0.304 4.765 4.460 0.001 0.000 0.274 44 C C 1.510 176.478 174.990 -0.036 0.000 1.257 44 C CA 0.437 59.431 59.018 -0.040 0.000 1.695 44 C CB -0.406 27.354 27.740 0.033 0.000 1.958 44 C HN 0.751 nan 8.230 nan 0.000 0.619 45 G N 2.105 110.810 108.800 -0.158 0.000 2.298 45 G HA2 -0.227 3.734 3.960 0.001 0.000 0.287 45 G HA3 -0.227 3.734 3.960 0.001 0.000 0.287 45 G C -0.378 174.550 174.900 0.046 0.000 1.075 45 G CA 0.644 45.702 45.100 -0.069 0.000 0.960 45 G HN 0.776 nan 8.290 nan 0.000 0.502 46 F N -2.046 117.924 119.950 0.033 0.000 2.613 46 F HA 0.855 5.382 4.527 0.001 0.000 0.314 46 F C -0.184 175.693 175.800 0.129 0.000 1.075 46 F CA -2.593 55.441 58.000 0.057 0.000 0.945 46 F CB 1.125 40.150 39.000 0.041 0.000 1.310 46 F HN 0.035 nan 8.300 nan 0.000 0.467 47 K N 1.537 122.205 120.400 0.447 0.000 2.144 47 K HA 0.486 4.806 4.320 0.001 0.000 0.270 47 K C -1.545 175.364 176.600 0.515 0.000 1.005 47 K CA -0.628 55.866 56.287 0.344 0.000 0.932 47 K CB 1.291 33.881 32.500 0.151 0.000 1.021 47 K HN 0.802 nan 8.250 nan 0.000 0.462 48 Y N -1.372 119.050 120.300 0.204 0.000 2.597 48 Y HA 0.511 5.061 4.550 0.000 0.000 0.340 48 Y C -1.290 174.665 175.900 0.091 0.000 1.097 48 Y CA -1.525 56.680 58.100 0.174 0.000 1.037 48 Y CB 1.306 39.936 38.460 0.283 0.000 1.305 48 Y HN 0.415 nan 8.280 nan 0.000 0.463 49 K N 3.027 123.476 120.400 0.083 0.000 2.463 49 K HA 0.569 4.890 4.320 0.001 0.000 0.255 49 K C -1.808 174.836 176.600 0.073 0.000 0.942 49 K CA -0.568 55.711 56.287 -0.013 0.000 0.814 49 K CB 1.144 33.644 32.500 0.001 0.000 1.122 49 K HN 0.906 nan 8.250 nan 0.000 0.425 50 L N 3.573 124.831 121.223 0.059 0.000 2.367 50 L HA 0.283 4.623 4.340 0.001 0.000 0.275 50 L C -0.275 176.564 176.870 -0.051 0.000 1.129 50 L CA -0.080 54.770 54.840 0.017 0.000 0.839 50 L CB 1.425 43.456 42.059 -0.046 0.000 1.133 50 L HN 0.699 nan 8.230 nan 0.000 0.453 51 T N 4.045 118.544 114.554 -0.091 0.000 2.881 51 T HA 0.446 4.796 4.350 0.001 0.000 0.291 51 T C -0.119 174.505 174.700 -0.127 0.000 0.990 51 T CA -0.505 61.552 62.100 -0.072 0.000 0.976 51 T CB 1.517 70.369 68.868 -0.027 0.000 0.970 51 T HN 0.168 nan 8.240 nan 0.000 0.438 52 I N 3.117 123.615 120.570 -0.121 0.000 2.496 52 I HA 0.139 4.310 4.170 0.001 0.000 0.285 52 I C 1.005 177.075 176.117 -0.077 0.000 1.080 52 I CA -0.501 60.724 61.300 -0.125 0.000 1.404 52 I CB 1.122 39.077 38.000 -0.075 0.000 1.403 52 I HN 0.384 nan 8.210 nan 0.000 0.539 53 V N 7.868 127.723 119.914 -0.097 0.000 2.557 53 V HA 0.057 4.178 4.120 0.001 0.000 0.301 53 V C 1.573 177.641 176.094 -0.044 0.000 1.026 53 V CA 0.768 63.024 62.300 -0.073 0.000 1.137 53 V CB 0.837 32.596 31.823 -0.107 0.000 0.917 53 V HN 1.031 nan 8.190 nan 0.000 0.484 54 G N 5.336 114.124 108.800 -0.020 0.000 2.529 54 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 54 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 54 G C 0.868 175.767 174.900 -0.002 0.000 1.177 54 G CA 1.073 46.171 45.100 -0.005 0.000 0.773 54 G HN 1.043 nan 8.290 nan 0.000 0.573 55 D N -0.534 119.866 120.400 0.001 0.000 2.349 55 D HA 0.238 4.878 4.640 0.001 0.000 0.224 55 D C 1.725 178.024 176.300 -0.001 0.000 1.029 55 D CA 0.632 54.637 54.000 0.008 0.000 0.879 55 D CB -0.718 40.096 40.800 0.024 0.000 0.906 55 D HN 0.581 nan 8.370 nan 0.000 0.528 56 G N 0.113 108.895 108.800 -0.030 0.000 2.203 56 G HA2 -0.346 3.614 3.960 0.001 0.000 0.263 56 G HA3 -0.346 3.614 3.960 0.001 0.000 0.263 56 G C 0.024 174.882 174.900 -0.070 0.000 1.012 56 G CA 0.573 45.640 45.100 -0.055 0.000 0.749 56 G HN 0.508 nan 8.290 nan 0.000 0.512 57 K N -1.792 118.568 120.400 -0.067 0.000 2.281 57 K HA 0.621 4.941 4.320 0.001 0.000 0.242 57 K C 0.584 177.118 176.600 -0.110 0.000 0.971 57 K CA -1.101 55.177 56.287 -0.015 0.000 0.834 57 K CB 1.176 33.721 32.500 0.075 0.000 1.181 57 K HN -0.006 nan 8.250 nan 0.000 0.435 58 Y N 0.463 120.803 120.300 0.066 0.000 2.176 58 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 58 Y C 1.088 177.049 175.900 0.102 0.000 1.122 58 Y CA 1.044 59.181 58.100 0.062 0.000 1.128 58 Y CB 0.529 39.024 38.460 0.059 0.000 1.005 58 Y HN 0.793 nan 8.280 nan 0.000 0.509 59 G N -0.687 108.292 108.800 0.298 0.000 2.380 59 G HA2 0.481 4.442 3.960 0.001 0.000 0.250 59 G HA3 0.481 4.442 3.960 0.001 0.000 0.250 59 G C -1.667 173.467 174.900 0.390 0.000 1.578 59 G CA -0.538 44.756 45.100 0.323 0.000 0.974 59 G HN 0.462 nan 8.290 nan 0.000 0.680 60 A N 2.264 125.277 122.820 0.322 0.000 2.594 60 A HA 0.939 5.259 4.320 0.001 0.000 0.291 60 A C -0.345 177.081 177.584 -0.264 0.000 1.105 60 A CA -0.769 51.324 52.037 0.092 0.000 0.694 60 A CB 1.822 20.833 19.000 0.018 0.000 1.291 60 A HN 1.090 nan 8.150 nan 0.000 0.410 61 R N 1.277 121.301 120.500 -0.793 0.000 2.255 61 R HA 0.277 4.617 4.340 0.001 0.000 0.326 61 R C -1.154 174.865 176.300 -0.467 0.000 0.986 61 R CA -0.520 54.959 56.100 -1.035 0.000 0.847 61 R CB 0.713 30.081 30.300 -1.553 0.000 1.111 61 R HN 0.822 nan 8.270 nan 0.000 0.452 62 D N 3.343 123.564 120.400 -0.299 0.000 2.458 62 D HA 0.006 4.646 4.640 0.001 0.000 0.243 62 D C 0.786 176.992 176.300 -0.157 0.000 1.146 62 D CA 0.311 54.212 54.000 -0.165 0.000 0.877 62 D CB 1.616 42.356 40.800 -0.099 0.000 1.176 62 D HN 0.649 nan 8.370 nan 0.000 0.461 63 A N 4.121 126.874 122.820 -0.112 0.000 1.898 63 A HA -0.182 4.138 4.320 0.001 0.000 0.216 63 A C 1.797 179.344 177.584 -0.062 0.000 1.181 63 A CA 1.460 53.446 52.037 -0.086 0.000 0.620 63 A CB -0.246 18.721 19.000 -0.055 0.000 0.819 63 A HN 0.706 nan 8.150 nan 0.000 0.442 64 D N -0.213 120.158 120.400 -0.049 0.000 2.077 64 D HA -0.139 4.501 4.640 0.001 0.000 0.197 64 D C 2.259 178.537 176.300 -0.036 0.000 0.983 64 D CA 2.729 56.709 54.000 -0.034 0.000 0.841 64 D CB -0.472 40.312 40.800 -0.026 0.000 0.992 64 D HN 0.426 nan 8.370 nan 0.000 0.450 65 T N -1.910 112.620 114.554 -0.040 0.000 2.915 65 T HA -0.057 4.293 4.350 0.001 0.000 0.269 65 T C 1.258 175.936 174.700 -0.037 0.000 1.071 65 T CA 1.213 63.292 62.100 -0.034 0.000 1.132 65 T CB 0.011 68.859 68.868 -0.033 0.000 0.878 65 T HN 0.204 nan 8.240 nan 0.000 0.479 66 K N -0.212 120.144 120.400 -0.073 0.000 3.500 66 K HA -0.108 4.213 4.320 0.001 0.000 0.313 66 K C -0.250 176.297 176.600 -0.089 0.000 1.338 66 K CA 0.508 56.736 56.287 -0.097 0.000 0.963 66 K CB -1.701 30.779 32.500 -0.034 0.000 1.267 66 K HN 0.447 nan 8.250 nan 0.000 0.448 67 I N 0.695 121.236 120.570 -0.047 0.000 2.519 67 I HA 0.091 4.262 4.170 0.001 0.000 0.287 67 I C 0.896 177.040 176.117 0.045 0.000 1.047 67 I CA -0.108 61.243 61.300 0.085 0.000 1.381 67 I CB 0.215 38.238 38.000 0.038 0.000 1.417 67 I HN 0.001 nan 8.210 nan 0.000 0.540 68 W N 6.094 127.560 121.300 0.277 0.000 2.315 68 W HA 0.223 4.883 4.660 0.001 0.000 0.316 68 W C 0.641 177.285 176.519 0.208 0.000 1.211 68 W CA -0.165 57.288 57.345 0.180 0.000 1.201 68 W CB 0.649 30.152 29.460 0.071 0.000 1.184 68 W HN 0.544 nan 8.180 nan 0.000 0.544 69 N N 1.591 120.504 118.700 0.354 0.000 2.813 69 N HA 0.784 5.524 4.740 0.001 0.000 0.320 69 N C 0.603 176.248 175.510 0.226 0.000 1.315 69 N CA 0.058 53.251 53.050 0.239 0.000 0.871 69 N CB -0.076 38.492 38.487 0.134 0.000 1.241 69 N HN 0.683 nan 8.380 nan 0.000 0.602 70 G N -0.631 108.250 108.800 0.136 0.000 2.601 70 G HA2 -0.313 3.647 3.960 0.001 0.000 0.261 70 G HA3 -0.313 3.647 3.960 0.001 0.000 0.261 70 G C 0.658 175.587 174.900 0.048 0.000 1.289 70 G CA 0.570 45.717 45.100 0.078 0.000 0.920 70 G HN 0.654 nan 8.290 nan 0.000 0.571 71 M N -0.568 119.027 119.600 -0.007 0.000 2.175 71 M HA -0.079 4.401 4.480 0.001 0.000 0.264 71 M C 2.816 179.089 176.300 -0.044 0.000 1.063 71 M CA 1.919 57.193 55.300 -0.044 0.000 1.119 71 M CB -0.506 32.045 32.600 -0.082 0.000 1.377 71 M HN 0.380 nan 8.290 nan 0.000 0.415 72 V N 0.371 120.278 119.914 -0.011 0.000 2.332 72 V HA -0.227 3.893 4.120 0.001 0.000 0.248 72 V C 2.587 178.588 176.094 -0.154 0.000 1.055 72 V CA 2.237 64.454 62.300 -0.137 0.000 1.038 72 V CB -1.726 30.014 31.823 -0.138 0.000 0.651 72 V HN 0.635 nan 8.190 nan 0.000 0.450 73 G N -0.286 108.552 108.800 0.063 0.000 2.440 73 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 73 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 73 G C 1.438 176.395 174.900 0.095 0.000 1.154 73 G CA 0.761 45.959 45.100 0.163 0.000 0.767 73 G HN 0.513 nan 8.290 nan 0.000 0.552 74 E N 0.431 120.662 120.200 0.052 0.000 2.118 74 E HA -0.069 4.282 4.350 0.001 0.000 0.195 74 E C 2.644 179.213 176.600 -0.053 0.000 0.992 74 E CA 0.569 56.983 56.400 0.024 0.000 0.804 74 E CB -0.273 29.421 29.700 -0.010 0.000 0.741 74 E HN 0.466 nan 8.360 nan 0.000 0.458 75 L N 0.176 121.316 121.223 -0.138 0.000 2.095 75 L HA -0.091 4.249 4.340 0.001 0.000 0.204 75 L C 2.567 179.281 176.870 -0.260 0.000 1.080 75 L CA 0.483 55.206 54.840 -0.195 0.000 0.759 75 L CB -0.421 41.488 42.059 -0.250 0.000 0.914 75 L HN -0.039 nan 8.230 nan 0.000 0.439 76 V N -0.850 118.823 119.914 -0.402 0.000 2.332 76 V HA -0.297 3.823 4.120 0.001 0.000 0.248 76 V C 1.805 177.560 176.094 -0.566 0.000 1.055 76 V CA 1.784 63.730 62.300 -0.591 0.000 1.038 76 V CB -0.622 30.658 31.823 -0.906 0.000 0.651 76 V HN 0.369 nan 8.190 nan 0.000 0.450 77 Y N 0.186 120.462 120.300 -0.039 0.000 2.461 77 Y HA 0.460 5.011 4.550 0.001 0.000 0.277 77 Y C 1.834 177.718 175.900 -0.028 0.000 1.182 77 Y CA 0.030 58.120 58.100 -0.016 0.000 1.276 77 Y CB -0.235 38.231 38.460 0.009 0.000 1.087 77 Y HN 0.307 nan 8.280 nan 0.000 0.519 78 G N -0.069 108.739 108.800 0.014 0.000 2.143 78 G HA2 -0.301 3.660 3.960 0.001 0.000 0.249 78 G HA3 -0.301 3.660 3.960 0.001 0.000 0.249 78 G C 1.363 176.266 174.900 0.006 0.000 0.981 78 G CA 0.456 45.555 45.100 -0.002 0.000 0.665 78 G HN 0.234 nan 8.290 nan 0.000 0.528 79 K N -0.132 120.281 120.400 0.022 0.000 2.296 79 K HA 0.472 4.793 4.320 0.001 0.000 0.200 79 K C 1.224 177.815 176.600 -0.015 0.000 1.048 79 K CA 1.314 57.610 56.287 0.014 0.000 0.966 79 K CB 0.144 32.665 32.500 0.035 0.000 0.754 79 K HN 1.168 nan 8.250 nan 0.000 0.466 80 A N 0.693 123.490 122.820 -0.038 0.000 2.498 80 A HA 0.423 4.744 4.320 0.001 0.000 0.298 80 A C -0.372 177.163 177.584 -0.081 0.000 1.075 80 A CA -0.683 51.321 52.037 -0.055 0.000 0.714 80 A CB 1.240 20.204 19.000 -0.059 0.000 1.299 80 A HN -0.054 nan 8.150 nan 0.000 0.407 81 D N 0.041 120.387 120.400 -0.091 0.000 2.327 81 D HA 0.181 4.821 4.640 0.001 0.000 0.205 81 D C 0.131 176.351 176.300 -0.133 0.000 0.989 81 D CA 1.169 55.097 54.000 -0.120 0.000 0.873 81 D CB 0.763 41.476 40.800 -0.144 0.000 0.955 81 D HN 0.482 nan 8.370 nan 0.000 0.515 82 I N -0.309 120.192 120.570 -0.115 0.000 2.842 82 I HA 0.429 4.599 4.170 0.001 0.000 0.297 82 I C -2.062 174.003 176.117 -0.087 0.000 1.380 82 I CA -0.818 60.417 61.300 -0.108 0.000 1.018 82 I CB 2.184 40.126 38.000 -0.096 0.000 1.311 82 I HN -0.206 nan 8.210 nan 0.000 0.439 83 A N 7.809 130.577 122.820 -0.087 0.000 2.304 83 A HA 0.789 5.109 4.320 0.001 0.000 0.314 83 A C -1.101 176.470 177.584 -0.022 0.000 1.187 83 A CA -0.425 51.572 52.037 -0.067 0.000 0.810 83 A CB 0.751 19.701 19.000 -0.084 0.000 1.183 83 A HN 0.577 nan 8.150 nan 0.000 0.487 84 I N 2.574 123.127 120.570 -0.029 0.000 2.437 84 I HA 0.608 4.779 4.170 0.001 0.000 0.279 84 I C 0.249 176.353 176.117 -0.021 0.000 1.028 84 I CA 0.145 61.433 61.300 -0.021 0.000 1.142 84 I CB 1.292 39.247 38.000 -0.075 0.000 1.266 84 I HN 0.836 nan 8.210 nan 0.000 0.461 85 A N 7.833 130.678 122.820 0.042 0.000 2.511 85 A HA 0.682 5.002 4.320 0.001 0.000 0.293 85 A C -2.828 174.700 177.584 -0.093 0.000 1.098 85 A CA -0.873 51.143 52.037 -0.035 0.000 0.643 85 A CB 1.285 20.239 19.000 -0.077 0.000 1.302 85 A HN 0.346 nan 8.150 nan 0.000 0.446 86 P HA 0.321 nan 4.420 nan 0.000 0.230 86 P C -0.983 175.838 177.300 -0.798 0.000 1.791 86 P CA 0.178 62.484 63.100 -1.322 0.000 1.020 86 P CB -0.273 30.320 31.700 -1.845 0.000 1.977 87 L N 2.494 123.559 121.223 -0.263 0.000 2.272 87 L HA 0.356 4.697 4.340 0.001 0.000 0.289 87 L C 0.137 177.104 176.870 0.162 0.000 1.032 87 L CA 0.045 54.947 54.840 0.102 0.000 0.810 87 L CB 1.111 43.336 42.059 0.277 0.000 1.205 87 L HN -0.011 nan 8.230 nan 0.000 0.422 88 T N 6.192 120.820 114.554 0.124 0.000 2.851 88 T HA 0.360 4.711 4.350 0.001 0.000 0.298 88 T C 0.510 175.033 174.700 -0.295 0.000 0.977 88 T CA 0.004 62.106 62.100 0.003 0.000 1.126 88 T CB 0.112 68.962 68.868 -0.030 0.000 0.916 88 T HN 0.382 nan 8.240 nan 0.000 0.529 89 I N 4.371 124.588 120.570 -0.589 0.000 2.452 89 I HA 0.236 4.407 4.170 0.001 0.000 0.287 89 I C 1.003 176.832 176.117 -0.480 0.000 1.079 89 I CA 0.041 60.718 61.300 -1.039 0.000 1.387 89 I CB 0.302 37.803 38.000 -0.831 0.000 1.404 89 I HN 0.720 nan 8.210 nan 0.000 0.522 90 T N 2.908 117.267 114.554 -0.325 0.000 2.900 90 T HA 0.299 4.650 4.350 0.001 0.000 0.303 90 T C 0.469 175.158 174.700 -0.017 0.000 1.142 90 T CA -0.891 61.145 62.100 -0.107 0.000 1.007 90 T CB 1.739 70.601 68.868 -0.010 0.000 1.156 90 T HN 0.372 nan 8.240 nan 0.000 0.490 91 L N 2.924 124.149 121.223 0.003 0.000 1.990 91 L HA -0.092 4.248 4.340 0.001 0.000 0.213 91 L C 2.710 179.631 176.870 0.085 0.000 1.072 91 L CA 2.833 57.694 54.840 0.034 0.000 0.755 91 L CB -0.991 41.083 42.059 0.025 0.000 0.889 91 L HN 0.818 nan 8.230 nan 0.000 0.432 92 V N -2.438 117.550 119.914 0.123 0.000 2.490 92 V HA -0.244 3.877 4.120 0.001 0.000 0.250 92 V C 2.573 178.827 176.094 0.267 0.000 1.061 92 V CA 1.996 64.428 62.300 0.219 0.000 1.064 92 V CB -1.079 30.901 31.823 0.261 0.000 0.670 92 V HN 0.495 nan 8.190 nan 0.000 0.461 93 R N 0.226 120.849 120.500 0.206 0.000 2.090 93 R HA -0.053 4.287 4.340 0.001 0.000 0.228 93 R C 2.394 178.736 176.300 0.070 0.000 1.110 93 R CA 1.384 57.520 56.100 0.060 0.000 0.973 93 R CB -0.361 30.086 30.300 0.245 0.000 0.869 93 R HN 0.556 nan 8.270 nan 0.000 0.440 94 E N 1.293 121.605 120.200 0.186 0.000 2.265 94 E HA -0.183 4.168 4.350 0.001 0.000 0.196 94 E C 1.192 177.820 176.600 0.048 0.000 0.996 94 E CA 1.283 57.780 56.400 0.163 0.000 0.832 94 E CB 0.101 29.878 29.700 0.129 0.000 0.756 94 E HN 0.343 nan 8.360 nan 0.000 0.491 95 E N -0.850 119.373 120.200 0.039 0.000 2.274 95 E HA -0.098 4.253 4.350 0.001 0.000 0.194 95 E C 1.780 178.358 176.600 -0.036 0.000 0.996 95 E CA 1.261 57.676 56.400 0.024 0.000 0.840 95 E CB 0.290 30.034 29.700 0.073 0.000 0.772 95 E HN 0.374 nan 8.360 nan 0.000 0.491 96 V N -1.460 118.374 119.914 -0.133 0.000 3.635 96 V HA 0.268 4.389 4.120 0.001 0.000 0.266 96 V C 0.812 176.712 176.094 -0.322 0.000 1.316 96 V CA -0.278 61.867 62.300 -0.259 0.000 1.060 96 V CB -0.263 31.268 31.823 -0.487 0.000 0.820 96 V HN 0.125 nan 8.190 nan 0.000 0.447 97 I N -2.662 117.718 120.570 -0.317 0.000 3.174 97 I HA 0.732 4.903 4.170 0.001 0.000 0.313 97 I C -1.670 174.269 176.117 -0.296 0.000 1.155 97 I CA -0.810 60.273 61.300 -0.362 0.000 0.977 97 I CB 2.330 40.011 38.000 -0.531 0.000 1.248 97 I HN -0.183 nan 8.210 nan 0.000 0.453 98 D N 2.210 122.424 120.400 -0.309 0.000 2.163 98 D HA 0.557 5.198 4.640 0.001 0.000 0.248 98 D C -1.272 174.859 176.300 -0.280 0.000 1.035 98 D CA 0.222 54.112 54.000 -0.184 0.000 0.872 98 D CB 2.072 42.806 40.800 -0.109 0.000 1.183 98 D HN 0.315 nan 8.370 nan 0.000 0.445 99 F N 0.384 120.314 119.950 -0.033 0.000 2.522 99 F HA 0.252 4.779 4.527 0.000 0.000 0.324 99 F C 1.182 176.988 175.800 0.009 0.000 1.077 99 F CA -0.796 57.199 58.000 -0.008 0.000 0.944 99 F CB 1.567 40.559 39.000 -0.013 0.000 1.175 99 F HN 0.155 nan 8.300 nan 0.000 0.468 100 S N 1.722 117.579 115.700 0.262 0.000 2.634 100 S HA 0.385 4.855 4.470 0.001 0.000 0.261 100 S C -0.143 174.550 174.600 0.155 0.000 1.271 100 S CA -1.056 57.250 58.200 0.176 0.000 0.985 100 S CB 0.622 63.935 63.200 0.189 0.000 0.968 100 S HN 0.372 nan 8.310 nan 0.000 0.568 101 K N 1.436 121.899 120.400 0.105 0.000 2.380 101 K HA 0.249 4.569 4.320 0.001 0.000 0.267 101 K C -2.533 174.109 176.600 0.070 0.000 0.990 101 K CA -1.681 54.642 56.287 0.061 0.000 0.946 101 K CB -0.609 31.920 32.500 0.048 0.000 0.937 101 K HN 0.455 nan 8.250 nan 0.000 0.491 102 P HA -0.064 nan 4.420 nan 0.000 0.262 102 P C 0.203 177.508 177.300 0.008 0.000 1.182 102 P CA 0.285 63.331 63.100 -0.091 0.000 0.761 102 P CB 0.048 31.651 31.700 -0.162 0.000 0.795 103 F N 1.673 121.685 119.950 0.103 0.000 2.754 103 F HA 0.451 4.979 4.527 0.001 0.000 0.297 103 F C 0.524 176.404 175.800 0.133 0.000 1.122 103 F CA -0.111 57.966 58.000 0.130 0.000 1.400 103 F CB 0.016 39.127 39.000 0.185 0.000 1.117 103 F HN 0.121 nan 8.300 nan 0.000 0.587 104 M N 0.508 120.001 119.600 -0.179 0.000 2.413 104 M HA 0.448 4.929 4.480 0.001 0.000 0.287 104 M C -1.350 174.752 176.300 -0.331 0.000 1.186 104 M CA -0.572 54.643 55.300 -0.142 0.000 0.927 104 M CB 2.122 34.704 32.600 -0.031 0.000 1.715 104 M HN -0.076 nan 8.290 nan 0.000 0.478 105 S N 4.858 120.404 115.700 -0.257 0.000 2.549 105 S HA 0.930 5.400 4.470 0.001 0.000 0.297 105 S C -0.975 173.428 174.600 -0.329 0.000 1.115 105 S CA -0.680 57.345 58.200 -0.291 0.000 1.059 105 S CB 0.903 63.992 63.200 -0.184 0.000 1.046 105 S HN 0.665 nan 8.310 nan 0.000 0.506 106 L N 1.041 122.044 121.223 -0.367 0.000 2.947 106 L HA 0.991 5.332 4.340 0.001 0.000 0.272 106 L C -0.307 176.390 176.870 -0.288 0.000 1.071 106 L CA -0.813 53.834 54.840 -0.321 0.000 0.987 106 L CB 0.620 42.428 42.059 -0.419 0.000 1.577 106 L HN 0.844 nan 8.230 nan 0.000 0.373 107 G N -0.375 108.278 108.800 -0.244 0.000 2.660 107 G HA2 0.610 4.570 3.960 0.001 0.000 0.290 107 G HA3 0.610 4.570 3.960 0.001 0.000 0.290 107 G C -1.507 173.253 174.900 -0.233 0.000 1.432 107 G CA -0.791 44.158 45.100 -0.252 0.000 0.807 107 G HN 0.587 nan 8.290 nan 0.000 0.485 108 I N 1.581 121.970 120.570 -0.301 0.000 2.588 108 I HA 0.381 4.551 4.170 0.001 0.000 0.283 108 I C 0.825 176.854 176.117 -0.146 0.000 1.119 108 I CA 0.187 61.337 61.300 -0.252 0.000 1.419 108 I CB 1.312 39.070 38.000 -0.404 0.000 1.394 108 I HN 0.594 nan 8.210 nan 0.000 0.562 109 S N 6.161 121.811 115.700 -0.083 0.000 2.661 109 S HA 0.722 5.192 4.470 0.001 0.000 0.285 109 S C -0.777 173.808 174.600 -0.025 0.000 1.138 109 S CA -0.958 57.219 58.200 -0.037 0.000 0.855 109 S CB 1.759 64.951 63.200 -0.014 0.000 1.136 109 S HN 0.393 nan 8.310 nan 0.000 0.484 110 I N 1.585 122.150 120.570 -0.009 0.000 2.377 110 I HA 0.412 4.582 4.170 0.001 0.000 0.293 110 I C -0.248 175.877 176.117 0.013 0.000 0.987 110 I CA -0.518 60.773 61.300 -0.015 0.000 1.185 110 I CB 1.717 39.700 38.000 -0.028 0.000 1.341 110 I HN 0.629 nan 8.210 nan 0.000 0.455 111 M N 8.438 128.059 119.600 0.035 0.000 2.205 111 M HA 0.636 5.116 4.480 0.001 0.000 0.344 111 M C -1.114 175.233 176.300 0.078 0.000 1.085 111 M CA -0.507 54.847 55.300 0.089 0.000 1.001 111 M CB 1.258 33.966 32.600 0.179 0.000 1.626 111 M HN 0.629 nan 8.290 nan 0.000 0.442 112 I N 0.868 121.477 120.570 0.065 0.000 3.042 112 I HA 0.614 4.784 4.170 0.001 0.000 0.310 112 I C -1.150 175.007 176.117 0.066 0.000 1.117 112 I CA -1.201 60.132 61.300 0.055 0.000 1.003 112 I CB 2.014 40.031 38.000 0.027 0.000 1.228 112 I HN 0.669 nan 8.210 nan 0.000 0.443 113 K N 2.739 123.179 120.400 0.067 0.000 2.270 113 K HA 0.255 4.575 4.320 0.001 0.000 0.276 113 K C -0.386 176.241 176.600 0.045 0.000 1.023 113 K CA -0.318 56.006 56.287 0.061 0.000 0.955 113 K CB 0.764 33.303 32.500 0.065 0.000 0.975 113 K HN 0.560 nan 8.250 nan 0.000 0.471 114 K N 2.092 122.515 120.400 0.039 0.000 2.511 114 K HA -0.017 4.303 4.320 0.001 0.000 0.280 114 K C 0.743 177.359 176.600 0.027 0.000 1.008 114 K CA 1.236 57.541 56.287 0.031 0.000 1.050 114 K CB 0.325 32.842 32.500 0.027 0.000 0.889 114 K HN 0.951 nan 8.250 nan 0.000 0.484 115 G N 2.199 111.013 108.800 0.022 0.000 2.232 115 G HA2 -0.241 3.719 3.960 0.001 0.000 0.226 115 G HA3 -0.241 3.719 3.960 0.001 0.000 0.226 115 G C 0.237 175.148 174.900 0.018 0.000 0.996 115 G CA -0.117 44.994 45.100 0.019 0.000 0.626 115 G HN 0.583 nan 8.290 nan 0.000 0.509 116 T N 4.388 118.955 114.554 0.021 0.000 2.867 116 T HA 0.429 4.779 4.350 0.001 0.000 0.297 116 T C -1.624 173.082 174.700 0.008 0.000 0.989 116 T CA 0.475 62.586 62.100 0.018 0.000 1.159 116 T CB 1.474 70.356 68.868 0.023 0.000 0.928 116 T HN 0.268 nan 8.240 nan 0.000 0.538 117 P HA 0.308 nan 4.420 nan 0.000 0.237 117 P C -0.973 176.320 177.300 -0.012 0.000 1.788 117 P CA -0.126 62.973 63.100 -0.002 0.000 1.061 117 P CB -0.218 31.482 31.700 -0.001 0.000 1.967 118 I N 1.250 121.811 120.570 -0.015 0.000 2.607 118 I HA 0.234 4.404 4.170 0.001 0.000 0.290 118 I C 0.856 176.960 176.117 -0.022 0.000 1.129 118 I CA -0.519 60.763 61.300 -0.030 0.000 1.042 118 I CB 2.525 40.496 38.000 -0.048 0.000 1.242 118 I HN 0.167 nan 8.210 nan 0.000 0.421 119 E N 3.144 123.330 120.200 -0.023 0.000 2.606 119 E HA 0.190 4.540 4.350 0.001 0.000 0.224 119 E C -0.267 176.327 176.600 -0.011 0.000 0.930 119 E CA 0.171 56.564 56.400 -0.012 0.000 1.125 119 E CB 0.928 30.624 29.700 -0.008 0.000 1.123 119 E HN 0.725 nan 8.360 nan 0.000 0.522 120 S N -1.980 113.708 115.700 -0.021 0.000 2.636 120 S HA 0.536 5.007 4.470 0.001 0.000 0.266 120 S C 0.654 175.242 174.600 -0.021 0.000 1.147 120 S CA -0.331 57.865 58.200 -0.007 0.000 0.815 120 S CB 0.777 63.980 63.200 0.004 0.000 1.119 120 S HN -0.007 nan 8.310 nan 0.000 0.470 121 A N 0.613 123.452 122.820 0.032 0.000 1.972 121 A HA 0.025 4.345 4.320 0.001 0.000 0.219 121 A C 1.735 179.325 177.584 0.010 0.000 1.169 121 A CA 1.973 54.043 52.037 0.055 0.000 0.635 121 A CB -1.204 17.965 19.000 0.282 0.000 0.810 121 A HN 0.866 nan 8.150 nan 0.000 0.446 122 E N 0.773 120.979 120.200 0.011 0.000 2.077 122 E HA -0.158 4.192 4.350 0.001 0.000 0.193 122 E C 1.540 178.116 176.600 -0.041 0.000 0.989 122 E CA 1.430 57.820 56.400 -0.015 0.000 0.800 122 E CB -0.228 29.461 29.700 -0.018 0.000 0.746 122 E HN 0.579 nan 8.360 nan 0.000 0.452 123 D N 0.381 120.751 120.400 -0.050 0.000 2.104 123 D HA -0.153 4.487 4.640 0.001 0.000 0.194 123 D C 2.089 178.325 176.300 -0.106 0.000 0.994 123 D CA 0.829 54.792 54.000 -0.063 0.000 0.830 123 D CB -0.259 40.508 40.800 -0.055 0.000 0.959 123 D HN 0.163 nan 8.370 nan 0.000 0.452 124 L N 1.206 122.319 121.223 -0.183 0.000 2.012 124 L HA -0.197 4.144 4.340 0.001 0.000 0.210 124 L C 2.676 179.366 176.870 -0.300 0.000 1.073 124 L CA 1.548 56.175 54.840 -0.355 0.000 0.748 124 L CB -0.512 41.129 42.059 -0.696 0.000 0.891 124 L HN 0.105 nan 8.230 nan 0.000 0.431 125 S N -0.688 114.897 115.700 -0.191 0.000 2.447 125 S HA -0.170 4.301 4.470 0.001 0.000 0.233 125 S C 1.470 176.063 174.600 -0.013 0.000 1.006 125 S CA 0.787 58.965 58.200 -0.036 0.000 0.957 125 S CB -0.233 62.988 63.200 0.035 0.000 0.773 125 S HN 0.384 nan 8.310 nan 0.000 0.507 126 K N 1.435 121.813 120.400 -0.037 0.000 2.675 126 K HA 0.231 4.551 4.320 0.001 0.000 0.213 126 K C -0.212 176.370 176.600 -0.030 0.000 1.074 126 K CA -0.229 56.045 56.287 -0.023 0.000 1.172 126 K CB 0.286 32.774 32.500 -0.020 0.000 0.927 126 K HN 0.679 nan 8.250 nan 0.000 0.471 127 Q N -2.747 117.027 119.800 -0.043 0.000 2.630 127 Q HA 0.328 4.669 4.340 0.001 0.000 0.295 127 Q C -0.188 175.771 176.000 -0.068 0.000 0.944 127 Q CA -0.863 54.914 55.803 -0.042 0.000 0.766 127 Q CB 1.076 29.791 28.738 -0.039 0.000 1.471 127 Q HN -0.106 nan 8.270 nan 0.000 0.416 128 T N -1.048 113.475 114.554 -0.052 0.000 2.993 128 T HA 0.075 4.425 4.350 0.001 0.000 0.260 128 T C 0.795 175.483 174.700 -0.021 0.000 0.939 128 T CA 0.473 62.532 62.100 -0.069 0.000 0.886 128 T CB 0.224 69.080 68.868 -0.021 0.000 1.209 128 T HN 0.654 nan 8.240 nan 0.000 0.518 129 E N 1.859 122.057 120.200 -0.004 0.000 2.118 129 E HA -0.005 4.346 4.350 0.001 0.000 0.195 129 E C 0.209 176.830 176.600 0.035 0.000 0.992 129 E CA 0.908 57.318 56.400 0.016 0.000 0.804 129 E CB -0.224 29.484 29.700 0.012 0.000 0.741 129 E HN 0.524 nan 8.360 nan 0.000 0.458 130 I N 1.240 121.831 120.570 0.035 0.000 2.307 130 I HA 0.333 4.503 4.170 0.001 0.000 0.289 130 I C 0.055 176.244 176.117 0.121 0.000 1.021 130 I CA -0.823 60.521 61.300 0.073 0.000 1.224 130 I CB 1.310 39.339 38.000 0.048 0.000 1.376 130 I HN 0.039 nan 8.210 nan 0.000 0.470 131 A N 7.064 129.980 122.820 0.161 0.000 2.332 131 A HA 0.642 4.962 4.320 0.001 0.000 0.258 131 A C -0.882 176.806 177.584 0.172 0.000 1.087 131 A CA 0.100 52.257 52.037 0.199 0.000 0.802 131 A CB 0.350 19.524 19.000 0.290 0.000 1.042 131 A HN 0.715 nan 8.150 nan 0.000 0.489 132 Y N -2.164 118.171 120.300 0.059 0.000 2.521 132 Y HA 0.712 5.262 4.550 0.001 0.000 0.332 132 Y C -0.039 175.817 175.900 -0.073 0.000 1.121 132 Y CA -0.507 57.444 58.100 -0.249 0.000 1.037 132 Y CB 0.655 38.995 38.460 -0.201 0.000 1.330 132 Y HN 1.093 nan 8.280 nan 0.000 0.452 133 G N -0.008 108.785 108.800 -0.012 0.000 2.782 133 G HA2 0.624 4.584 3.960 0.001 0.000 0.304 133 G HA3 0.624 4.584 3.960 0.001 0.000 0.304 133 G C -1.570 173.500 174.900 0.284 0.000 1.315 133 G CA -0.395 44.751 45.100 0.076 0.000 0.791 133 G HN 0.882 nan 8.290 nan 0.000 0.519 134 T N -1.644 113.183 114.554 0.454 0.000 2.681 134 T HA 0.544 4.894 4.350 0.001 0.000 0.296 134 T C -1.566 173.521 174.700 0.645 0.000 1.157 134 T CA -0.390 61.967 62.100 0.429 0.000 1.025 134 T CB 1.338 70.384 68.868 0.297 0.000 1.441 134 T HN 0.797 nan 8.240 nan 0.000 0.504 135 L N 3.589 125.091 121.223 0.465 0.000 2.367 135 L HA 0.379 4.719 4.340 0.001 0.000 0.275 135 L C 0.067 177.118 176.870 0.300 0.000 1.129 135 L CA -0.251 54.837 54.840 0.413 0.000 0.839 135 L CB 0.505 42.755 42.059 0.317 0.000 1.133 135 L HN 0.692 nan 8.230 nan 0.000 0.453 136 D N 2.743 123.297 120.400 0.256 0.000 2.372 136 D HA 0.016 4.656 4.640 0.001 0.000 0.243 136 D C 0.203 176.578 176.300 0.125 0.000 1.121 136 D CA 0.253 54.322 54.000 0.115 0.000 0.898 136 D CB 1.167 42.027 40.800 0.100 0.000 1.202 136 D HN 0.664 nan 8.370 nan 0.000 0.428 137 S N -0.098 115.644 115.700 0.070 0.000 3.561 137 S HA -0.072 4.398 4.470 0.001 0.000 0.318 137 S C 0.339 175.040 174.600 0.169 0.000 1.181 137 S CA 0.803 59.067 58.200 0.106 0.000 0.916 137 S CB -1.488 61.786 63.200 0.125 0.000 0.966 137 S HN 1.023 nan 8.310 nan 0.000 0.550 138 G N 0.405 109.286 108.800 0.135 0.000 2.568 138 G HA2 0.609 4.569 3.960 0.001 0.000 0.313 138 G HA3 0.609 4.569 3.960 0.001 0.000 0.313 138 G C 0.692 175.637 174.900 0.075 0.000 1.227 138 G CA 0.089 45.253 45.100 0.107 0.000 0.979 138 G HN 0.653 nan 8.290 nan 0.000 0.486 139 S N -0.875 114.845 115.700 0.034 0.000 2.423 139 S HA -0.115 4.356 4.470 0.001 0.000 0.231 139 S C 2.027 176.656 174.600 0.048 0.000 1.014 139 S CA 1.944 60.165 58.200 0.035 0.000 0.965 139 S CB -0.423 62.773 63.200 -0.008 0.000 0.785 139 S HN 0.452 nan 8.310 nan 0.000 0.495 140 T N 2.270 116.853 114.554 0.049 0.000 2.737 140 T HA -0.035 4.316 4.350 0.001 0.000 0.265 140 T C 1.759 176.658 174.700 0.333 0.000 1.038 140 T CA 1.588 63.770 62.100 0.137 0.000 1.144 140 T CB -0.298 68.637 68.868 0.111 0.000 0.866 140 T HN 0.559 nan 8.240 nan 0.000 0.434 141 K N 0.752 121.306 120.400 0.256 0.000 2.057 141 K HA -0.166 4.155 4.320 0.001 0.000 0.207 141 K C 2.312 178.924 176.600 0.020 0.000 1.049 141 K CA 1.515 57.947 56.287 0.241 0.000 0.931 141 K CB -0.069 32.500 32.500 0.115 0.000 0.714 141 K HN 0.094 nan 8.250 nan 0.000 0.440 142 E N 0.092 120.284 120.200 -0.012 0.000 2.204 142 E HA -0.163 4.187 4.350 0.001 0.000 0.194 142 E C 1.570 178.100 176.600 -0.117 0.000 0.989 142 E CA 0.871 57.202 56.400 -0.115 0.000 0.824 142 E CB -0.309 29.368 29.700 -0.039 0.000 0.756 142 E HN 0.382 nan 8.360 nan 0.000 0.477 143 F N -0.376 119.471 119.950 -0.172 0.000 2.102 143 F HA -0.141 4.386 4.527 0.001 0.000 0.298 143 F C 1.621 177.222 175.800 -0.331 0.000 1.105 143 F CA 1.429 59.266 58.000 -0.272 0.000 1.239 143 F CB -0.461 38.314 39.000 -0.375 0.000 0.991 143 F HN 0.035 nan 8.300 nan 0.000 0.474 144 F N 0.600 120.417 119.950 -0.222 0.000 2.186 144 F HA -0.037 4.490 4.527 0.001 0.000 0.299 144 F C 2.727 178.137 175.800 -0.651 0.000 1.090 144 F CA 1.647 59.482 58.000 -0.275 0.000 1.307 144 F CB -0.773 38.343 39.000 0.193 0.000 1.019 144 F HN -0.112 nan 8.300 nan 0.000 0.489 145 R N 0.254 120.186 120.500 -0.947 0.000 2.096 145 R HA -0.116 4.224 4.340 0.001 0.000 0.235 145 R C 1.861 177.710 176.300 -0.752 0.000 1.127 145 R CA 1.223 56.371 56.100 -1.586 0.000 0.968 145 R CB 0.039 29.594 30.300 -1.241 0.000 0.861 145 R HN 0.027 nan 8.270 nan 0.000 0.440 146 R N -0.033 120.175 120.500 -0.485 0.000 2.312 146 R HA 0.144 4.484 4.340 0.001 0.000 0.205 146 R C 0.534 176.666 176.300 -0.280 0.000 0.904 146 R CA 0.083 56.001 56.100 -0.304 0.000 1.052 146 R CB 0.057 30.224 30.300 -0.222 0.000 1.014 146 R HN 0.010 nan 8.270 nan 0.000 0.503 147 S N 1.107 116.573 115.700 -0.390 0.000 2.531 147 S HA 0.118 4.588 4.470 0.001 0.000 0.279 147 S C 0.814 175.342 174.600 -0.121 0.000 1.305 147 S CA -0.050 57.944 58.200 -0.344 0.000 1.058 147 S CB 0.731 63.582 63.200 -0.583 0.000 0.899 147 S HN 0.125 nan 8.310 nan 0.000 0.493 148 K N 3.440 123.794 120.400 -0.077 0.000 2.358 148 K HA 0.252 4.572 4.320 0.001 0.000 0.200 148 K C -0.254 176.339 176.600 -0.012 0.000 1.030 148 K CA -0.093 56.182 56.287 -0.020 0.000 1.097 148 K CB 0.203 32.690 32.500 -0.021 0.000 0.862 148 K HN 0.576 nan 8.250 nan 0.000 0.534 149 I N 1.457 122.016 120.570 -0.020 0.000 2.618 149 I HA -0.119 4.051 4.170 0.001 0.000 0.284 149 I C 1.643 177.709 176.117 -0.084 0.000 1.146 149 I CA -0.106 61.153 61.300 -0.069 0.000 1.425 149 I CB 1.072 39.006 38.000 -0.110 0.000 1.383 149 I HN 0.123 nan 8.210 nan 0.000 0.562 150 A N 6.338 129.100 122.820 -0.096 0.000 1.863 150 A HA -0.213 4.108 4.320 0.001 0.000 0.218 150 A C 2.204 179.756 177.584 -0.054 0.000 1.233 150 A CA 2.537 54.538 52.037 -0.060 0.000 0.655 150 A CB -1.053 17.907 19.000 -0.067 0.000 0.839 150 A HN 0.620 nan 8.150 nan 0.000 0.454 151 V N -1.014 118.791 119.914 -0.182 0.000 2.332 151 V HA -0.272 3.848 4.120 0.001 0.000 0.248 151 V C 2.403 178.566 176.094 0.114 0.000 1.055 151 V CA 2.327 64.550 62.300 -0.129 0.000 1.038 151 V CB -1.055 30.585 31.823 -0.304 0.000 0.651 151 V HN 0.553 nan 8.190 nan 0.000 0.450 152 F N 0.093 120.162 119.950 0.198 0.000 2.259 152 F HA -0.045 4.482 4.527 0.001 0.000 0.298 152 F C 2.327 178.345 175.800 0.364 0.000 1.088 152 F CA 0.959 59.160 58.000 0.335 0.000 1.358 152 F CB -1.016 38.014 39.000 0.050 0.000 1.040 152 F HN 0.236 nan 8.300 nan 0.000 0.505 153 D N 0.928 121.541 120.400 0.355 0.000 2.117 153 D HA -0.201 4.440 4.640 0.001 0.000 0.198 153 D C 2.196 178.700 176.300 0.340 0.000 0.982 153 D CA 1.184 55.374 54.000 0.317 0.000 0.828 153 D CB -0.056 40.849 40.800 0.175 0.000 0.967 153 D HN 0.302 nan 8.370 nan 0.000 0.464 154 K N -0.258 120.301 120.400 0.266 0.000 2.057 154 K HA -0.113 4.208 4.320 0.001 0.000 0.207 154 K C 2.373 179.160 176.600 0.312 0.000 1.049 154 K CA 1.027 57.452 56.287 0.231 0.000 0.931 154 K CB -0.076 32.519 32.500 0.159 0.000 0.714 154 K HN 0.120 nan 8.250 nan 0.000 0.440 155 M N -0.333 119.517 119.600 0.417 0.000 2.175 155 M HA -0.152 4.328 4.480 0.001 0.000 0.264 155 M C 2.099 178.665 176.300 0.443 0.000 1.063 155 M CA 1.451 57.051 55.300 0.499 0.000 1.119 155 M CB -0.423 32.479 32.600 0.504 0.000 1.377 155 M HN 0.407 nan 8.290 nan 0.000 0.415 156 W N 1.250 122.735 121.300 0.307 0.000 2.381 156 W HA -0.177 4.483 4.660 0.000 0.000 0.301 156 W C 1.647 178.264 176.519 0.163 0.000 1.205 156 W CA 1.745 59.233 57.345 0.239 0.000 1.285 156 W CB -0.316 29.307 29.460 0.271 0.000 1.133 156 W HN 0.158 nan 8.180 nan 0.000 0.521 157 T N 0.517 115.090 114.554 0.030 0.000 2.720 157 T HA -0.326 4.024 4.350 0.001 0.000 0.268 157 T C 1.336 175.930 174.700 -0.177 0.000 1.037 157 T CA 2.101 64.134 62.100 -0.111 0.000 1.144 157 T CB -0.946 67.957 68.868 0.058 0.000 0.864 157 T HN 0.389 nan 8.240 nan 0.000 0.444 158 Y N 1.538 121.751 120.300 -0.145 0.000 2.133 158 Y HA -0.063 4.487 4.550 0.001 0.000 0.287 158 Y C 2.286 177.978 175.900 -0.347 0.000 1.134 158 Y CA 1.247 59.226 58.100 -0.200 0.000 1.133 158 Y CB -0.477 37.896 38.460 -0.145 0.000 0.987 158 Y HN 0.101 nan 8.280 nan 0.000 0.502 159 M N 0.737 119.904 119.600 -0.723 0.000 2.086 159 M HA -0.196 4.285 4.480 0.001 0.000 0.261 159 M C 2.341 178.188 176.300 -0.754 0.000 1.067 159 M CA 2.302 57.066 55.300 -0.893 0.000 1.116 159 M CB -0.468 31.871 32.600 -0.436 0.000 1.348 159 M HN 0.358 nan 8.290 nan 0.000 0.407 160 R N -0.365 119.637 120.500 -0.830 0.000 2.200 160 R HA -0.058 4.282 4.340 0.001 0.000 0.234 160 R C 1.172 177.258 176.300 -0.355 0.000 1.127 160 R CA 1.802 57.502 56.100 -0.668 0.000 0.989 160 R CB -0.472 29.172 30.300 -1.094 0.000 0.869 160 R HN 0.160 nan 8.270 nan 0.000 0.459 161 S N -0.201 115.249 115.700 -0.417 0.000 2.603 161 S HA 0.365 4.835 4.470 0.001 0.000 0.232 161 S C 0.363 174.764 174.600 -0.332 0.000 1.016 161 S CA -0.149 57.876 58.200 -0.293 0.000 0.976 161 S CB 1.080 64.144 63.200 -0.227 0.000 0.921 161 S HN 0.522 nan 8.310 nan 0.000 0.516 162 A N 2.201 124.696 122.820 -0.540 0.000 2.483 162 A HA 0.407 4.727 4.320 0.001 0.000 0.238 162 A C 0.197 177.600 177.584 -0.301 0.000 1.070 162 A CA 0.407 52.124 52.037 -0.533 0.000 0.770 162 A CB 0.232 18.684 19.000 -0.914 0.000 1.008 162 A HN 0.177 nan 8.150 nan 0.000 0.497 163 E N 1.410 121.493 120.200 -0.194 0.000 2.263 163 E HA 0.454 4.804 4.350 0.001 0.000 0.268 163 E C -2.478 174.071 176.600 -0.085 0.000 0.884 163 E CA -1.342 54.985 56.400 -0.122 0.000 0.766 163 E CB 1.177 30.825 29.700 -0.087 0.000 1.196 163 E HN 0.583 nan 8.360 nan 0.000 0.416 164 P HA 0.094 nan 4.420 nan 0.000 0.272 164 P C -0.218 177.007 177.300 -0.124 0.000 1.230 164 P CA -0.345 62.704 63.100 -0.086 0.000 0.788 164 P CB 0.543 32.198 31.700 -0.075 0.000 0.949 165 S N 0.273 115.909 115.700 -0.107 0.000 2.593 165 S HA -0.001 4.469 4.470 0.001 0.000 0.300 165 S C 1.097 175.585 174.600 -0.188 0.000 1.267 165 S CA -0.239 57.883 58.200 -0.130 0.000 1.065 165 S CB -0.099 63.102 63.200 0.002 0.000 0.807 165 S HN 0.329 nan 8.310 nan 0.000 0.499 166 V N 3.548 123.236 119.914 -0.376 0.000 3.649 166 V HA 0.400 4.520 4.120 0.001 0.000 0.275 166 V C 0.169 176.131 176.094 -0.219 0.000 1.281 166 V CA -0.082 62.060 62.300 -0.262 0.000 1.143 166 V CB -1.194 30.417 31.823 -0.353 0.000 0.892 166 V HN 0.613 nan 8.190 nan 0.000 0.441 167 F N 1.669 121.680 119.950 0.103 0.000 2.379 167 F HA 0.700 5.228 4.527 0.001 0.000 0.332 167 F C 0.327 176.199 175.800 0.120 0.000 1.096 167 F CA -0.916 57.178 58.000 0.156 0.000 1.105 167 F CB 1.516 40.593 39.000 0.127 0.000 1.189 167 F HN 0.033 nan 8.300 nan 0.000 0.515 168 V N 0.611 120.741 119.914 0.360 0.000 2.960 168 V HA 0.604 4.724 4.120 0.001 0.000 0.315 168 V C 0.439 176.659 176.094 0.211 0.000 1.087 168 V CA -1.103 61.315 62.300 0.197 0.000 0.982 168 V CB 2.125 34.004 31.823 0.093 0.000 1.039 168 V HN 0.772 nan 8.190 nan 0.000 0.437 169 R N 0.727 121.310 120.500 0.139 0.000 2.173 169 R HA 0.225 4.565 4.340 0.001 0.000 0.208 169 R C 0.615 177.007 176.300 0.152 0.000 1.035 169 R CA 1.122 57.303 56.100 0.135 0.000 1.004 169 R CB 0.179 30.533 30.300 0.090 0.000 0.917 169 R HN 0.979 nan 8.270 nan 0.000 0.462 170 T N -4.464 110.175 114.554 0.141 0.000 2.883 170 T HA 0.209 4.559 4.350 0.001 0.000 0.301 170 T C 0.786 175.587 174.700 0.168 0.000 1.158 170 T CA -0.830 61.366 62.100 0.160 0.000 1.007 170 T CB 2.077 71.010 68.868 0.107 0.000 1.186 170 T HN -0.192 nan 8.240 nan 0.000 0.499 171 T N 1.481 116.172 114.554 0.228 0.000 2.759 171 T HA -0.061 4.290 4.350 0.001 0.000 0.269 171 T C 2.388 177.162 174.700 0.124 0.000 1.042 171 T CA 1.761 64.017 62.100 0.261 0.000 1.140 171 T CB -0.799 68.247 68.868 0.296 0.000 0.864 171 T HN 0.872 nan 8.240 nan 0.000 0.455 172 A N 1.704 124.586 122.820 0.103 0.000 1.908 172 A HA -0.161 4.160 4.320 0.001 0.000 0.218 172 A C 2.282 179.866 177.584 -0.001 0.000 1.181 172 A CA 1.514 53.587 52.037 0.059 0.000 0.627 172 A CB -0.410 18.625 19.000 0.059 0.000 0.818 172 A HN 0.322 nan 8.150 nan 0.000 0.445 173 E N -0.250 119.939 120.200 -0.017 0.000 2.107 173 E HA -0.038 4.312 4.350 0.001 0.000 0.191 173 E C 2.134 178.632 176.600 -0.171 0.000 0.982 173 E CA 1.042 57.403 56.400 -0.066 0.000 0.809 173 E CB -1.058 28.620 29.700 -0.036 0.000 0.756 173 E HN 0.540 nan 8.360 nan 0.000 0.459 174 G N 0.694 109.310 108.800 -0.306 0.000 2.404 174 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 174 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 174 G C 1.783 176.404 174.900 -0.466 0.000 1.174 174 G CA 0.928 45.578 45.100 -0.750 0.000 0.780 174 G HN 0.219 nan 8.290 nan 0.000 0.537 175 V N 1.629 121.401 119.914 -0.237 0.000 2.343 175 V HA -0.133 3.988 4.120 0.001 0.000 0.247 175 V C 3.321 179.412 176.094 -0.006 0.000 1.051 175 V CA 1.986 64.276 62.300 -0.017 0.000 1.036 175 V CB -0.858 31.004 31.823 0.065 0.000 0.654 175 V HN 0.467 nan 8.190 nan 0.000 0.451 176 A N -0.101 122.697 122.820 -0.037 0.000 1.933 176 A HA -0.247 4.074 4.320 0.001 0.000 0.218 176 A C 2.409 179.967 177.584 -0.043 0.000 1.175 176 A CA 2.017 54.037 52.037 -0.028 0.000 0.628 176 A CB -0.534 18.445 19.000 -0.035 0.000 0.814 176 A HN 0.492 nan 8.150 nan 0.000 0.444 177 R N -0.513 119.929 120.500 -0.098 0.000 2.092 177 R HA -0.054 4.286 4.340 0.001 0.000 0.231 177 R C 1.893 178.204 176.300 0.019 0.000 1.119 177 R CA 1.482 57.489 56.100 -0.156 0.000 0.970 177 R CB -0.311 29.722 30.300 -0.445 0.000 0.864 177 R HN 0.303 nan 8.270 nan 0.000 0.440 178 V N 0.931 120.945 119.914 0.166 0.000 2.295 178 V HA -0.234 3.886 4.120 0.001 0.000 0.246 178 V C 2.327 178.497 176.094 0.127 0.000 1.049 178 V CA 1.948 64.399 62.300 0.252 0.000 1.024 178 V CB -0.495 31.464 31.823 0.226 0.000 0.648 178 V HN 0.365 nan 8.190 nan 0.000 0.447 179 R N 0.005 120.550 120.500 0.075 0.000 2.120 179 R HA -0.140 4.200 4.340 0.001 0.000 0.234 179 R C 1.972 178.293 176.300 0.035 0.000 1.123 179 R CA 1.167 57.297 56.100 0.049 0.000 0.975 179 R CB -0.139 30.181 30.300 0.033 0.000 0.866 179 R HN 0.353 nan 8.270 nan 0.000 0.446 180 K N -0.805 119.608 120.400 0.022 0.000 2.374 180 K HA 0.166 4.486 4.320 0.001 0.000 0.196 180 K C 1.065 177.674 176.600 0.014 0.000 1.023 180 K CA 0.316 56.609 56.287 0.009 0.000 1.103 180 K CB 0.825 33.317 32.500 -0.013 0.000 0.848 180 K HN -0.106 nan 8.250 nan 0.000 0.528 181 S N 0.909 116.632 115.700 0.039 0.000 2.575 181 S HA 0.079 4.549 4.470 0.001 0.000 0.215 181 S C -0.217 174.419 174.600 0.061 0.000 0.966 181 S CA -0.126 58.106 58.200 0.054 0.000 0.911 181 S CB -0.178 63.087 63.200 0.109 0.000 0.780 181 S HN 0.235 nan 8.310 nan 0.000 0.514 182 K N 0.528 120.959 120.400 0.052 0.000 3.077 182 K HA -0.219 4.101 4.320 0.001 0.000 0.264 182 K C 0.823 177.454 176.600 0.052 0.000 1.008 182 K CA 0.251 56.564 56.287 0.044 0.000 0.740 182 K CB -2.123 30.396 32.500 0.032 0.000 1.273 182 K HN 0.592 nan 8.250 nan 0.000 0.477 183 G N -0.217 108.623 108.800 0.067 0.000 2.179 183 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 183 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 183 G C 0.580 175.528 174.900 0.080 0.000 0.977 183 G CA 0.529 45.668 45.100 0.066 0.000 0.641 183 G HN 0.243 nan 8.290 nan 0.000 0.533 184 K N -0.720 119.741 120.400 0.103 0.000 2.417 184 K HA 0.300 4.621 4.320 0.001 0.000 0.196 184 K C -0.177 176.548 176.600 0.208 0.000 1.023 184 K CA -0.127 56.232 56.287 0.120 0.000 1.122 184 K CB 0.292 32.849 32.500 0.095 0.000 0.850 184 K HN 0.584 nan 8.250 nan 0.000 0.521 185 Y N 0.162 120.501 120.300 0.064 0.000 2.396 185 Y HA 0.472 5.023 4.550 0.000 0.000 0.332 185 Y C -1.468 174.505 175.900 0.121 0.000 1.034 185 Y CA -1.327 56.828 58.100 0.091 0.000 1.057 185 Y CB 1.469 39.964 38.460 0.058 0.000 1.220 185 Y HN -0.019 nan 8.280 nan 0.000 0.440 186 A N 5.045 127.645 122.820 -0.368 0.000 2.340 186 A HA 0.668 4.988 4.320 0.001 0.000 0.331 186 A C -2.388 174.946 177.584 -0.417 0.000 1.140 186 A CA -0.554 51.346 52.037 -0.228 0.000 0.801 186 A CB 0.837 19.771 19.000 -0.110 0.000 1.234 186 A HN 0.688 nan 8.150 nan 0.000 0.469 187 Y N 1.834 121.972 120.300 -0.270 0.000 2.350 187 Y HA 0.590 5.140 4.550 0.001 0.000 0.338 187 Y C -1.058 174.835 175.900 -0.010 0.000 0.961 187 Y CA -1.248 56.764 58.100 -0.146 0.000 1.100 187 Y CB 1.385 39.879 38.460 0.056 0.000 1.179 187 Y HN 0.569 nan 8.280 nan 0.000 0.454 188 L N 7.964 128.984 121.223 -0.338 0.000 2.265 188 L HA 0.573 4.913 4.340 0.001 0.000 0.288 188 L C -0.482 176.098 176.870 -0.484 0.000 1.058 188 L CA -0.265 54.422 54.840 -0.255 0.000 0.809 188 L CB 0.497 42.527 42.059 -0.048 0.000 1.179 188 L HN 0.694 nan 8.230 nan 0.000 0.429 189 L N -0.062 120.976 121.223 -0.308 0.000 2.801 189 L HA 0.619 4.959 4.340 0.001 0.000 0.264 189 L C -1.021 175.794 176.870 -0.092 0.000 1.086 189 L CA -1.147 53.548 54.840 -0.241 0.000 0.920 189 L CB 1.823 43.735 42.059 -0.244 0.000 1.529 189 L HN 0.331 nan 8.230 nan 0.000 0.399 190 E N 0.599 120.777 120.200 -0.036 0.000 2.373 190 E HA 0.123 4.474 4.350 0.001 0.000 0.267 190 E C 0.875 177.502 176.600 0.045 0.000 1.032 190 E CA 0.385 56.773 56.400 -0.020 0.000 0.889 190 E CB 1.431 31.141 29.700 0.017 0.000 0.984 190 E HN 0.735 nan 8.360 nan 0.000 0.425 191 S N 1.694 117.395 115.700 0.001 0.000 2.387 191 S HA -0.280 4.190 4.470 0.001 0.000 0.230 191 S C 1.999 176.687 174.600 0.147 0.000 1.035 191 S CA 1.929 60.158 58.200 0.048 0.000 1.014 191 S CB -0.939 62.255 63.200 -0.009 0.000 0.836 191 S HN 0.750 nan 8.310 nan 0.000 0.466 192 T N -0.295 114.362 114.554 0.171 0.000 2.720 192 T HA -0.114 4.237 4.350 0.001 0.000 0.268 192 T C 1.711 176.767 174.700 0.593 0.000 1.037 192 T CA 1.593 63.899 62.100 0.344 0.000 1.144 192 T CB -0.566 68.521 68.868 0.364 0.000 0.864 192 T HN 0.339 nan 8.240 nan 0.000 0.444 193 M N 2.113 121.983 119.600 0.450 0.000 2.156 193 M HA 0.132 4.612 4.480 0.001 0.000 0.264 193 M C 2.033 178.535 176.300 0.336 0.000 1.067 193 M CA 1.188 56.727 55.300 0.398 0.000 1.131 193 M CB -1.125 31.671 32.600 0.327 0.000 1.368 193 M HN 0.170 nan 8.290 nan 0.000 0.416 194 N N 0.607 119.462 118.700 0.258 0.000 2.061 194 N HA -0.203 4.538 4.740 0.001 0.000 0.193 194 N C 1.528 177.170 175.510 0.219 0.000 1.030 194 N CA 2.012 55.184 53.050 0.202 0.000 0.856 194 N CB -0.214 38.355 38.487 0.138 0.000 1.023 194 N HN 0.577 nan 8.380 nan 0.000 0.424 195 E N -1.180 119.190 120.200 0.283 0.000 2.077 195 E HA -0.224 4.126 4.350 0.001 0.000 0.193 195 E C 1.741 178.547 176.600 0.344 0.000 0.989 195 E CA 1.002 57.601 56.400 0.330 0.000 0.800 195 E CB -0.264 29.679 29.700 0.405 0.000 0.746 195 E HN 0.464 nan 8.360 nan 0.000 0.452 196 Y N 1.592 122.016 120.300 0.207 0.000 2.089 196 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 196 Y C 2.049 177.908 175.900 -0.068 0.000 1.139 196 Y CA 1.339 59.340 58.100 -0.164 0.000 1.123 196 Y CB -0.198 37.964 38.460 -0.497 0.000 0.980 196 Y HN -0.050 nan 8.280 nan 0.000 0.493 197 I N 0.862 121.394 120.570 -0.062 0.000 2.264 197 I HA -0.290 3.880 4.170 0.001 0.000 0.248 197 I C 2.380 178.441 176.117 -0.094 0.000 1.111 197 I CA 1.670 62.902 61.300 -0.113 0.000 1.382 197 I CB -1.387 36.663 38.000 0.083 0.000 1.060 197 I HN 0.432 nan 8.210 nan 0.000 0.418 198 E N 0.378 120.575 120.200 -0.004 0.000 2.209 198 E HA -0.216 4.134 4.350 0.001 0.000 0.196 198 E C 1.286 177.877 176.600 -0.014 0.000 0.993 198 E CA 0.841 57.255 56.400 0.023 0.000 0.819 198 E CB 0.234 29.983 29.700 0.083 0.000 0.745 198 E HN 0.431 nan 8.360 nan 0.000 0.477 199 Q N 0.229 119.983 119.800 -0.076 0.000 2.222 199 Q HA 0.128 4.468 4.340 0.001 0.000 0.206 199 Q C -0.315 175.577 176.000 -0.181 0.000 0.877 199 Q CA 0.163 55.918 55.803 -0.080 0.000 0.958 199 Q CB 0.663 29.393 28.738 -0.013 0.000 1.075 199 Q HN 0.023 nan 8.270 nan 0.000 0.483 200 R N 0.637 121.003 120.500 -0.225 0.000 2.637 200 R HA 0.408 4.749 4.340 0.001 0.000 0.291 200 R C 0.040 176.281 176.300 -0.099 0.000 0.963 200 R CA -0.647 55.326 56.100 -0.213 0.000 0.901 200 R CB 1.605 31.717 30.300 -0.314 0.000 1.160 200 R HN -0.014 nan 8.270 nan 0.000 0.457 201 K N 2.696 123.058 120.400 -0.063 0.000 2.380 201 K HA 0.061 4.381 4.320 0.001 0.000 0.267 201 K C -1.352 175.235 176.600 -0.022 0.000 0.990 201 K CA -0.967 55.302 56.287 -0.030 0.000 0.946 201 K CB 0.476 32.966 32.500 -0.016 0.000 0.937 201 K HN 0.324 nan 8.250 nan 0.000 0.491 202 P HA 0.064 nan 4.420 nan 0.000 0.255 202 P C -0.664 176.635 177.300 -0.001 0.000 1.357 202 P CA 0.025 63.123 63.100 -0.002 0.000 0.839 202 P CB -0.399 31.303 31.700 0.005 0.000 1.356 203 c N 1.071 119.666 118.600 -0.008 0.000 4.350 203 c HA -0.115 4.456 4.570 0.001 0.000 0.302 203 c C 1.176 175.273 174.090 0.012 0.000 1.390 203 c CA 0.880 57.208 56.329 -0.001 0.000 2.016 203 c CB -3.164 39.346 42.510 0.001 0.000 1.271 203 c HN 0.511 nan 8.230 nan 0.000 0.760 204 D N -0.164 120.247 120.400 0.017 0.000 2.395 204 D HA 0.142 4.782 4.640 0.001 0.000 0.213 204 D C 0.585 176.906 176.300 0.036 0.000 1.110 204 D CA 0.846 54.861 54.000 0.025 0.000 0.835 204 D CB 0.111 40.926 40.800 0.025 0.000 0.965 204 D HN 0.723 nan 8.370 nan 0.000 0.505 205 T N -1.884 112.694 114.554 0.039 0.000 2.930 205 T HA 0.725 5.075 4.350 0.001 0.000 0.290 205 T C -0.000 174.732 174.700 0.053 0.000 1.052 205 T CA -0.989 61.144 62.100 0.055 0.000 1.017 205 T CB 2.365 71.277 68.868 0.073 0.000 1.137 205 T HN 0.231 nan 8.240 nan 0.000 0.511 206 M N -0.291 119.344 119.600 0.059 0.000 2.520 206 M HA 0.582 5.063 4.480 0.001 0.000 0.280 206 M C -1.432 174.904 176.300 0.060 0.000 1.232 206 M CA -1.082 54.252 55.300 0.057 0.000 0.892 206 M CB 2.411 35.037 32.600 0.044 0.000 1.728 206 M HN 0.685 nan 8.290 nan 0.000 0.475 207 K N 2.510 122.947 120.400 0.062 0.000 2.258 207 K HA 0.601 4.921 4.320 0.001 0.000 0.284 207 K C -1.114 175.509 176.600 0.038 0.000 1.051 207 K CA -0.546 55.775 56.287 0.056 0.000 0.923 207 K CB 1.063 33.603 32.500 0.068 0.000 1.046 207 K HN 0.699 nan 8.250 nan 0.000 0.474 208 V N 0.708 120.637 119.914 0.026 0.000 2.769 208 V HA 0.857 4.977 4.120 0.001 0.000 0.312 208 V C 0.224 176.325 176.094 0.011 0.000 1.061 208 V CA 0.031 62.340 62.300 0.015 0.000 0.931 208 V CB 0.732 32.559 31.823 0.007 0.000 1.010 208 V HN 1.091 nan 8.190 nan 0.000 0.433 209 G N 2.128 110.935 108.800 0.010 0.000 2.855 209 G HA2 0.315 4.275 3.960 0.001 0.000 0.352 209 G HA3 0.315 4.275 3.960 0.001 0.000 0.352 209 G C 0.214 175.122 174.900 0.012 0.000 1.415 209 G CA -0.049 45.058 45.100 0.012 0.000 0.871 209 G HN 2.009 nan 8.290 nan 0.000 0.543 210 G N -0.930 107.878 108.800 0.013 0.000 2.543 210 G HA2 0.547 4.507 3.960 0.001 0.000 0.290 210 G HA3 0.547 4.507 3.960 0.001 0.000 0.290 210 G C 0.238 175.138 174.900 -0.000 0.000 1.310 210 G CA -0.146 44.957 45.100 0.005 0.000 1.025 210 G HN 0.959 nan 8.290 nan 0.000 0.502 211 N N -0.542 118.144 118.700 -0.023 0.000 2.508 211 N HA 0.104 4.844 4.740 0.001 0.000 0.264 211 N C 1.348 176.833 175.510 -0.042 0.000 1.216 211 N CA -0.471 52.546 53.050 -0.056 0.000 0.943 211 N CB 1.423 39.854 38.487 -0.092 0.000 1.113 211 N HN 0.276 nan 8.380 nan 0.000 0.447 212 L N -0.070 121.102 121.223 -0.085 0.000 2.270 212 L HA 0.114 4.454 4.340 0.001 0.000 0.210 212 L C 0.511 177.311 176.870 -0.117 0.000 1.104 212 L CA 0.833 55.649 54.840 -0.041 0.000 0.804 212 L CB -0.240 41.698 42.059 -0.202 0.000 0.937 212 L HN 0.637 nan 8.230 nan 0.000 0.450 213 D N -1.615 118.617 120.400 -0.280 0.000 2.665 213 D HA 0.213 4.854 4.640 0.001 0.000 0.287 213 D C -1.407 174.731 176.300 -0.271 0.000 1.266 213 D CA -0.315 53.507 54.000 -0.298 0.000 0.830 213 D CB 2.249 42.673 40.800 -0.626 0.000 1.356 213 D HN -0.262 nan 8.370 nan 0.000 0.437 214 S N 0.639 116.203 115.700 -0.227 0.000 2.498 214 S HA 0.688 5.159 4.470 0.001 0.000 0.317 214 S C -0.844 173.612 174.600 -0.240 0.000 1.090 214 S CA -0.519 57.555 58.200 -0.209 0.000 1.089 214 S CB 0.431 63.544 63.200 -0.146 0.000 0.997 214 S HN 0.328 nan 8.310 nan 0.000 0.470 215 K N 2.096 122.325 120.400 -0.286 0.000 2.263 215 K HA 0.811 5.132 4.320 0.001 0.000 0.249 215 K C -0.342 176.040 176.600 -0.363 0.000 1.076 215 K CA -1.225 54.875 56.287 -0.312 0.000 0.884 215 K CB 1.920 34.214 32.500 -0.343 0.000 1.394 215 K HN 0.654 nan 8.250 nan 0.000 0.476 216 G N 0.094 108.659 108.800 -0.391 0.000 2.690 216 G HA2 0.533 4.493 3.960 0.001 0.000 0.293 216 G HA3 0.533 4.493 3.960 0.001 0.000 0.293 216 G C -1.961 172.670 174.900 -0.447 0.000 1.399 216 G CA -0.385 44.446 45.100 -0.449 0.000 0.890 216 G HN 0.229 nan 8.290 nan 0.000 0.485 217 Y N -0.113 119.879 120.300 -0.514 0.000 2.342 217 Y HA 0.713 5.264 4.550 0.001 0.000 0.334 217 Y C 0.866 176.349 175.900 -0.696 0.000 1.067 217 Y CA -0.962 56.756 58.100 -0.636 0.000 1.128 217 Y CB 2.133 40.025 38.460 -0.947 0.000 1.200 217 Y HN 0.735 nan 8.280 nan 0.000 0.464 218 G N 2.270 111.038 108.800 -0.052 0.000 2.605 218 G HA2 0.644 4.604 3.960 0.001 0.000 0.296 218 G HA3 0.644 4.604 3.960 0.001 0.000 0.296 218 G C -1.299 173.940 174.900 0.566 0.000 1.304 218 G CA -0.958 44.289 45.100 0.246 0.000 0.941 218 G HN 0.545 nan 8.290 nan 0.000 0.475 219 I N 1.074 121.957 120.570 0.522 0.000 2.474 219 I HA 0.445 4.616 4.170 0.001 0.000 0.287 219 I C 0.737 176.944 176.117 0.149 0.000 1.048 219 I CA -0.297 61.197 61.300 0.323 0.000 1.383 219 I CB 1.560 39.679 38.000 0.199 0.000 1.412 219 I HN 0.515 nan 8.210 nan 0.000 0.531 220 A N 4.834 127.629 122.820 -0.041 0.000 2.340 220 A HA 0.859 5.179 4.320 0.001 0.000 0.331 220 A C -0.196 177.235 177.584 -0.256 0.000 1.140 220 A CA -0.388 51.437 52.037 -0.353 0.000 0.801 220 A CB 1.267 19.865 19.000 -0.671 0.000 1.234 220 A HN 0.732 nan 8.150 nan 0.000 0.469 221 T N -0.644 113.741 114.554 -0.283 0.000 2.883 221 T HA 0.753 5.103 4.350 0.001 0.000 0.296 221 T C -3.227 171.332 174.700 -0.235 0.000 1.117 221 T CA -2.050 59.926 62.100 -0.207 0.000 1.006 221 T CB 1.419 70.202 68.868 -0.141 0.000 1.191 221 T HN 0.301 nan 8.240 nan 0.000 0.508 222 P HA 0.296 nan 4.420 nan 0.000 0.269 222 P C -0.488 176.713 177.300 -0.166 0.000 1.209 222 P CA -0.492 62.491 63.100 -0.195 0.000 0.776 222 P CB 0.358 31.964 31.700 -0.156 0.000 0.876 223 K N 2.337 122.636 120.400 -0.168 0.000 2.524 223 K HA 0.210 4.530 4.320 0.001 0.000 0.279 223 K C 1.196 177.741 176.600 -0.091 0.000 0.993 223 K CA 1.482 57.694 56.287 -0.125 0.000 1.030 223 K CB -1.125 31.305 32.500 -0.117 0.000 0.891 223 K HN 0.711 nan 8.250 nan 0.000 0.488 224 G N 2.422 111.180 108.800 -0.070 0.000 2.179 224 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 224 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 224 G C 0.031 174.897 174.900 -0.055 0.000 1.010 224 G CA 0.602 45.670 45.100 -0.053 0.000 0.736 224 G HN 0.795 nan 8.290 nan 0.000 0.513 225 S N -0.188 115.471 115.700 -0.068 0.000 2.548 225 S HA 0.558 5.029 4.470 0.001 0.000 0.277 225 S C 1.973 176.541 174.600 -0.054 0.000 1.315 225 S CA 0.741 58.899 58.200 -0.070 0.000 1.050 225 S CB 1.001 64.146 63.200 -0.092 0.000 0.918 225 S HN 1.366 nan 8.310 nan 0.000 0.497 226 S N 5.348 121.018 115.700 -0.049 0.000 2.368 226 S HA -0.149 4.322 4.470 0.001 0.000 0.225 226 S C 1.822 176.403 174.600 -0.031 0.000 1.030 226 S CA 1.145 59.325 58.200 -0.034 0.000 0.999 226 S CB -0.820 62.361 63.200 -0.032 0.000 0.844 226 S HN 0.672 nan 8.310 nan 0.000 0.459 227 L N 2.778 123.968 121.223 -0.054 0.000 2.043 227 L HA 0.049 4.389 4.340 0.001 0.000 0.212 227 L C 2.578 179.435 176.870 -0.023 0.000 1.075 227 L CA 1.899 56.707 54.840 -0.054 0.000 0.752 227 L CB -1.332 40.650 42.059 -0.128 0.000 0.891 227 L HN 0.433 nan 8.230 nan 0.000 0.432 228 G N -0.724 108.054 108.800 -0.037 0.000 2.476 228 G HA2 -0.349 3.612 3.960 0.001 0.000 0.218 228 G HA3 -0.349 3.612 3.960 0.001 0.000 0.218 228 G C 1.360 176.264 174.900 0.007 0.000 1.164 228 G CA 1.127 46.215 45.100 -0.020 0.000 0.768 228 G HN 0.605 nan 8.290 nan 0.000 0.560 229 N N 1.373 120.076 118.700 0.004 0.000 2.069 229 N HA -0.159 4.581 4.740 0.001 0.000 0.191 229 N C 2.569 178.094 175.510 0.026 0.000 1.031 229 N CA 1.270 54.328 53.050 0.013 0.000 0.852 229 N CB -0.283 38.208 38.487 0.007 0.000 1.018 229 N HN 0.382 nan 8.380 nan 0.000 0.423 230 A N 1.399 124.238 122.820 0.031 0.000 1.898 230 A HA -0.027 4.293 4.320 0.001 0.000 0.216 230 A C 2.591 180.211 177.584 0.060 0.000 1.181 230 A CA 0.990 53.055 52.037 0.048 0.000 0.620 230 A CB -0.688 18.350 19.000 0.064 0.000 0.819 230 A HN 0.106 nan 8.150 nan 0.000 0.442 231 V N 0.977 120.932 119.914 0.068 0.000 2.358 231 V HA -0.253 3.868 4.120 0.001 0.000 0.246 231 V C 2.451 178.584 176.094 0.064 0.000 1.047 231 V CA 2.255 64.601 62.300 0.077 0.000 1.035 231 V CB -1.118 30.752 31.823 0.078 0.000 0.658 231 V HN 0.769 nan 8.190 nan 0.000 0.452 232 N N 0.576 119.312 118.700 0.060 0.000 2.069 232 N HA -0.184 4.557 4.740 0.001 0.000 0.191 232 N C 1.649 177.190 175.510 0.051 0.000 1.031 232 N CA 1.822 54.912 53.050 0.065 0.000 0.852 232 N CB -0.351 38.170 38.487 0.056 0.000 1.018 232 N HN 0.461 nan 8.380 nan 0.000 0.423 233 L N -0.490 120.755 121.223 0.038 0.000 2.141 233 L HA -0.034 4.306 4.340 0.001 0.000 0.209 233 L C 2.429 179.307 176.870 0.015 0.000 1.094 233 L CA 1.062 55.917 54.840 0.024 0.000 0.763 233 L CB -0.569 41.501 42.059 0.020 0.000 0.908 233 L HN 0.253 nan 8.230 nan 0.000 0.437 234 A N -0.353 122.479 122.820 0.020 0.000 1.930 234 A HA -0.112 4.209 4.320 0.001 0.000 0.217 234 A C 2.328 179.907 177.584 -0.008 0.000 1.175 234 A CA 1.464 53.499 52.037 -0.002 0.000 0.627 234 A CB -0.652 18.359 19.000 0.018 0.000 0.815 234 A HN 0.177 nan 8.150 nan 0.000 0.443 235 V N 0.143 120.073 119.914 0.028 0.000 2.358 235 V HA -0.220 3.900 4.120 0.001 0.000 0.246 235 V C 2.539 178.662 176.094 0.049 0.000 1.047 235 V CA 1.729 64.060 62.300 0.052 0.000 1.035 235 V CB -0.703 31.192 31.823 0.120 0.000 0.658 235 V HN 0.559 nan 8.190 nan 0.000 0.452 236 L N -0.155 121.093 121.223 0.041 0.000 2.042 236 L HA -0.241 4.100 4.340 0.001 0.000 0.210 236 L C 2.593 179.466 176.870 0.005 0.000 1.076 236 L CA 2.023 56.880 54.840 0.029 0.000 0.749 236 L CB -0.572 41.501 42.059 0.022 0.000 0.893 236 L HN 0.331 nan 8.230 nan 0.000 0.432 237 K N 0.566 120.955 120.400 -0.018 0.000 2.026 237 K HA -0.172 4.148 4.320 0.001 0.000 0.208 237 K C 2.151 178.712 176.600 -0.065 0.000 1.048 237 K CA 1.226 57.482 56.287 -0.051 0.000 0.929 237 K CB -0.069 32.380 32.500 -0.085 0.000 0.713 237 K HN 0.204 nan 8.250 nan 0.000 0.439 238 L N 0.967 122.149 121.223 -0.068 0.000 2.083 238 L HA -0.214 4.126 4.340 0.001 0.000 0.209 238 L C 2.364 179.226 176.870 -0.013 0.000 1.083 238 L CA 1.411 56.214 54.840 -0.062 0.000 0.752 238 L CB -0.641 41.386 42.059 -0.053 0.000 0.899 238 L HN 0.372 nan 8.230 nan 0.000 0.433 239 N N 0.627 119.337 118.700 0.017 0.000 2.106 239 N HA -0.256 4.485 4.740 0.001 0.000 0.188 239 N C 1.820 177.342 175.510 0.020 0.000 1.029 239 N CA 1.698 54.772 53.050 0.040 0.000 0.848 239 N CB -0.045 38.478 38.487 0.060 0.000 1.007 239 N HN 0.480 nan 8.380 nan 0.000 0.423 240 E N -0.040 120.164 120.200 0.006 0.000 2.160 240 E HA -0.274 4.077 4.350 0.001 0.000 0.195 240 E C 1.188 177.785 176.600 -0.005 0.000 0.991 240 E CA 1.323 57.722 56.400 -0.001 0.000 0.810 240 E CB -0.511 29.185 29.700 -0.007 0.000 0.742 240 E HN 0.725 nan 8.360 nan 0.000 0.466 241 Q N 0.032 119.823 119.800 -0.015 0.000 2.280 241 Q HA 0.216 4.557 4.340 0.001 0.000 0.202 241 Q C 0.950 176.949 176.000 -0.003 0.000 0.903 241 Q CA 0.266 56.059 55.803 -0.016 0.000 0.948 241 Q CB 0.593 29.310 28.738 -0.035 0.000 1.058 241 Q HN 0.374 nan 8.270 nan 0.000 0.493 242 G N 1.599 110.404 108.800 0.008 0.000 2.148 242 G HA2 -0.300 3.660 3.960 0.001 0.000 0.254 242 G HA3 -0.300 3.660 3.960 0.001 0.000 0.254 242 G C 0.502 175.419 174.900 0.029 0.000 0.981 242 G CA 0.350 45.464 45.100 0.022 0.000 0.670 242 G HN 0.431 nan 8.290 nan 0.000 0.528 243 L N 0.086 121.318 121.223 0.016 0.000 2.056 243 L HA 0.086 4.427 4.340 0.001 0.000 0.207 243 L C 2.764 179.649 176.870 0.026 0.000 1.078 243 L CA 2.488 57.336 54.840 0.013 0.000 0.749 243 L CB -0.717 41.335 42.059 -0.012 0.000 0.901 243 L HN 0.474 nan 8.230 nan 0.000 0.433 244 L N -0.263 120.988 121.223 0.048 0.000 2.083 244 L HA -0.218 4.122 4.340 0.001 0.000 0.209 244 L C 2.334 179.306 176.870 0.169 0.000 1.083 244 L CA 1.265 56.172 54.840 0.112 0.000 0.752 244 L CB -0.812 41.359 42.059 0.187 0.000 0.899 244 L HN 0.256 nan 8.230 nan 0.000 0.433 245 D N 0.253 120.724 120.400 0.119 0.000 2.144 245 D HA -0.165 4.475 4.640 0.001 0.000 0.200 245 D C 2.135 178.512 176.300 0.129 0.000 0.978 245 D CA 1.064 55.132 54.000 0.114 0.000 0.833 245 D CB 0.023 40.868 40.800 0.075 0.000 0.961 245 D HN 0.252 nan 8.370 nan 0.000 0.470 246 K N 0.421 120.883 120.400 0.103 0.000 2.057 246 K HA -0.035 4.286 4.320 0.001 0.000 0.207 246 K C 2.287 178.967 176.600 0.134 0.000 1.049 246 K CA 0.517 56.861 56.287 0.095 0.000 0.931 246 K CB -0.031 32.505 32.500 0.060 0.000 0.714 246 K HN 0.079 nan 8.250 nan 0.000 0.440 247 L N 0.539 121.853 121.223 0.151 0.000 2.093 247 L HA -0.181 4.159 4.340 0.001 0.000 0.208 247 L C 2.433 179.613 176.870 0.517 0.000 1.085 247 L CA 1.024 56.011 54.840 0.246 0.000 0.755 247 L CB -0.322 41.702 42.059 -0.058 0.000 0.904 247 L HN 0.116 nan 8.230 nan 0.000 0.435 248 K N 0.776 121.451 120.400 0.459 0.000 2.026 248 K HA -0.222 4.098 4.320 0.001 0.000 0.208 248 K C 1.900 178.688 176.600 0.312 0.000 1.048 248 K CA 1.640 58.112 56.287 0.308 0.000 0.929 248 K CB -0.268 32.243 32.500 0.020 0.000 0.713 248 K HN 0.075 nan 8.250 nan 0.000 0.439 249 N N 0.791 119.661 118.700 0.284 0.000 2.166 249 N HA -0.167 4.573 4.740 0.001 0.000 0.186 249 N C 1.522 177.167 175.510 0.226 0.000 1.019 249 N CA 1.465 54.710 53.050 0.326 0.000 0.856 249 N CB -0.100 38.536 38.487 0.249 0.000 0.993 249 N HN 0.344 nan 8.380 nan 0.000 0.426 250 K N -1.028 119.453 120.400 0.134 0.000 2.057 250 K HA -0.125 4.195 4.320 0.001 0.000 0.207 250 K C 1.554 178.019 176.600 -0.224 0.000 1.049 250 K CA 1.354 57.580 56.287 -0.101 0.000 0.931 250 K CB -0.264 32.090 32.500 -0.244 0.000 0.714 250 K HN 0.247 nan 8.250 nan 0.000 0.440 251 W N -0.890 120.572 121.300 0.270 0.000 2.737 251 W HA 0.082 4.743 4.660 0.001 0.000 0.262 251 W C 1.917 178.506 176.519 0.116 0.000 1.282 251 W CA -0.464 56.996 57.345 0.190 0.000 1.386 251 W CB 0.060 29.636 29.460 0.193 0.000 1.099 251 W HN 0.170 nan 8.180 nan 0.000 0.621 252 W N -1.852 119.452 121.300 0.007 0.000 2.726 252 W HA -0.056 4.604 4.660 0.001 0.000 0.285 252 W C 1.648 177.951 176.519 -0.359 0.000 1.110 252 W CA 0.833 58.028 57.345 -0.251 0.000 1.579 252 W CB -0.804 28.162 29.460 -0.823 0.000 1.118 252 W HN -0.128 nan 8.180 nan 0.000 0.556 253 Y N 0.478 120.996 120.300 0.364 0.000 2.343 253 Y HA -0.015 4.535 4.550 0.000 0.000 0.294 253 Y C 1.890 177.853 175.900 0.105 0.000 1.122 253 Y CA 0.505 58.721 58.100 0.194 0.000 1.173 253 Y CB -1.188 37.369 38.460 0.162 0.000 1.077 253 Y HN -0.190 nan 8.280 nan 0.000 0.542 254 D N 0.387 120.901 120.400 0.190 0.000 2.263 254 D HA -0.109 4.531 4.640 0.001 0.000 0.208 254 D C 1.164 177.482 176.300 0.030 0.000 0.971 254 D CA 1.374 55.421 54.000 0.077 0.000 0.867 254 D CB -0.116 40.684 40.800 0.001 0.000 0.929 254 D HN 0.307 nan 8.370 nan 0.000 0.492 255 K N -0.157 120.262 120.400 0.031 0.000 2.373 255 K HA 0.244 4.565 4.320 0.001 0.000 0.202 255 K C 0.950 177.567 176.600 0.029 0.000 1.025 255 K CA -0.277 56.019 56.287 0.014 0.000 1.115 255 K CB 1.324 33.826 32.500 0.003 0.000 0.858 255 K HN -0.010 nan 8.250 nan 0.000 0.525 256 G N 1.505 110.339 108.800 0.056 0.000 2.664 256 G HA2 -0.055 3.906 3.960 0.001 0.000 0.242 256 G HA3 -0.055 3.906 3.960 0.001 0.000 0.242 256 G C -0.012 174.898 174.900 0.017 0.000 1.225 256 G CA -0.144 44.978 45.100 0.036 0.000 0.849 256 G HN 0.308 nan 8.290 nan 0.000 0.581 257 E N -0.928 119.268 120.200 -0.007 0.000 2.801 257 E HA 0.181 4.531 4.350 0.001 0.000 0.212 257 E C -0.290 176.310 176.600 -0.000 0.000 0.963 257 E CA -0.376 56.021 56.400 -0.005 0.000 1.247 257 E CB 0.532 30.219 29.700 -0.021 0.000 1.076 257 E HN 0.353 nan 8.360 nan 0.000 0.504 258 c N 0.000 118.606 118.600 0.011 0.000 2.653 258 c HA 0.000 4.570 4.570 0.001 0.000 0.325 258 c CA 0.000 56.338 56.329 0.015 0.000 1.963 258 c CB 0.000 42.517 42.510 0.012 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568