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 1ize_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATGSVTTNP TSNDEEYITQ VTVGDDTLGL DFDTGSADLW VFSSQTPSSE DATA SEQUENCE RSGHDYYTPG SSAQKIDGAT WSISYGDGSS ASGDVYKDKV TVGGVSYDSQ DATA SEQUENCE AVESAEKVSS EFTQDTANDG LLGLAFSSIN TVQPTPQKTF FDNVKSSLSE DATA SEQUENCE PIFAVALKHN APGVYDFGYT DSSKYTGSIT YTDVDNSQGF WGFTADGYSI DATA SEQUENCE GSDSSSDSIT GIADTGTTLL LLDDSIVDAY YEQVNGASYD SSQGGYVFPS DATA SEQUENCE SASLPDFSVT IGDYTATVPG EYISFADVGN GQTFGGIQSN SGIGFSIFGD DATA SEQUENCE VFLKSQYVVF DASGPRLGFA AQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 A N -0.670 122.173 122.820 0.039 0.000 2.218 2 A HA 0.522 4.840 4.320 -0.004 0.000 0.209 2 A C 0.981 178.623 177.584 0.096 0.000 1.168 2 A CA 1.950 54.021 52.037 0.056 0.000 0.804 2 A CB -0.558 18.466 19.000 0.040 0.000 0.834 2 A HN 2.246 nan 8.150 nan 0.000 0.482 3 T N -4.535 110.068 114.554 0.082 0.000 2.864 3 T HA 0.683 5.030 4.350 -0.004 0.000 0.299 3 T C -0.387 174.416 174.700 0.171 0.000 1.166 3 T CA -0.156 62.026 62.100 0.136 0.000 1.007 3 T CB 1.662 70.452 68.868 -0.130 0.000 1.219 3 T HN 1.162 nan 8.240 nan 0.000 0.506 4 G N 0.082 109.097 108.800 0.358 0.000 2.632 4 G HA2 0.635 4.593 3.960 -0.004 0.000 0.292 4 G HA3 0.635 4.593 3.960 -0.004 0.000 0.292 4 G C -1.115 174.107 174.900 0.536 0.000 1.465 4 G CA -0.284 45.024 45.100 0.346 0.000 0.824 4 G HN 1.536 nan 8.290 nan 0.000 0.509 5 S N -1.706 114.238 115.700 0.407 0.000 2.588 5 S HA 0.874 5.342 4.470 -0.004 0.000 0.275 5 S C -1.393 173.383 174.600 0.293 0.000 1.130 5 S CA -0.752 57.689 58.200 0.401 0.000 0.855 5 S CB 2.070 65.482 63.200 0.354 0.000 1.116 5 S HN 2.048 nan 8.310 nan 0.000 0.472 6 V N 0.975 121.055 119.914 0.276 0.000 2.969 6 V HA 0.613 4.730 4.120 -0.004 0.000 0.304 6 V C -0.709 175.462 176.094 0.130 0.000 1.192 6 V CA -0.302 62.104 62.300 0.176 0.000 0.962 6 V CB 2.183 34.104 31.823 0.164 0.000 1.045 6 V HN 1.174 nan 8.190 nan 0.000 0.428 7 T N 3.831 118.425 114.554 0.067 0.000 2.907 7 T HA 0.440 4.788 4.350 -0.004 0.000 0.298 7 T C -0.186 174.523 174.700 0.015 0.000 1.017 7 T CA 0.303 62.429 62.100 0.044 0.000 1.118 7 T CB 0.986 69.870 68.868 0.027 0.000 0.948 7 T HN 0.884 nan 8.240 nan 0.000 0.531 8 T N 3.051 117.628 114.554 0.039 0.000 2.881 8 T HA 0.493 4.841 4.350 -0.004 0.000 0.290 8 T C -0.919 173.846 174.700 0.108 0.000 1.000 8 T CA -0.857 61.277 62.100 0.056 0.000 0.978 8 T CB 0.420 69.366 68.868 0.130 0.000 0.997 8 T HN 0.615 nan 8.240 nan 0.000 0.443 9 N N 5.080 123.826 118.700 0.076 0.000 2.284 9 N HA 0.551 5.288 4.740 -0.004 0.000 0.300 9 N C -2.738 172.720 175.510 -0.088 0.000 1.047 9 N CA -1.591 51.476 53.050 0.028 0.000 0.821 9 N CB 2.309 40.780 38.487 -0.026 0.000 1.337 9 N HN 0.417 nan 8.380 nan 0.000 0.482 10 P HA 0.084 nan 4.420 nan 0.000 0.277 10 P C -0.369 176.723 177.300 -0.345 0.000 1.240 10 P CA -0.248 62.440 63.100 -0.686 0.000 0.798 10 P CB 0.879 32.097 31.700 -0.804 0.000 0.979 11 T N -1.202 113.166 114.554 -0.309 0.000 2.814 11 T HA 0.256 4.604 4.350 -0.004 0.000 0.284 11 T C 0.540 175.142 174.700 -0.163 0.000 0.998 11 T CA -0.604 61.393 62.100 -0.172 0.000 0.935 11 T CB -0.425 68.376 68.868 -0.112 0.000 1.167 11 T HN 0.299 nan 8.240 nan 0.000 0.545 12 S N 1.004 116.634 115.700 -0.117 0.000 2.558 12 S HA 0.104 4.572 4.470 -0.004 0.000 0.291 12 S C 0.873 175.398 174.600 -0.125 0.000 1.306 12 S CA 0.223 58.354 58.200 -0.114 0.000 1.056 12 S CB -0.740 62.403 63.200 -0.095 0.000 0.836 12 S HN 0.892 nan 8.310 nan 0.000 0.504 13 N N 0.810 119.419 118.700 -0.151 0.000 2.753 13 N HA -0.187 4.550 4.740 -0.004 0.000 0.251 13 N C -1.017 174.428 175.510 -0.108 0.000 1.097 13 N CA 0.516 53.424 53.050 -0.237 0.000 0.786 13 N CB -0.973 37.255 38.487 -0.433 0.000 1.137 13 N HN 0.740 nan 8.380 nan 0.000 0.566 14 D N -0.964 119.389 120.400 -0.078 0.000 2.751 14 D HA -0.203 4.434 4.640 -0.004 0.000 0.233 14 D C 0.863 177.216 176.300 0.089 0.000 1.149 14 D CA 1.379 55.332 54.000 -0.078 0.000 0.682 14 D CB -1.084 39.797 40.800 0.134 0.000 1.068 14 D HN 0.693 nan 8.370 nan 0.000 0.429 15 E N 0.324 120.570 120.200 0.077 0.000 2.106 15 E HA -0.140 4.208 4.350 -0.004 0.000 0.192 15 E C 0.793 177.473 176.600 0.133 0.000 0.984 15 E CA 1.279 57.795 56.400 0.194 0.000 0.806 15 E CB 0.394 30.177 29.700 0.138 0.000 0.750 15 E HN 0.687 nan 8.360 nan 0.000 0.458 16 E N -2.147 118.061 120.200 0.014 0.000 2.445 16 E HA 0.261 4.609 4.350 -0.004 0.000 0.279 16 E C -1.492 175.049 176.600 -0.098 0.000 1.018 16 E CA -0.919 55.536 56.400 0.093 0.000 0.816 16 E CB 0.629 30.395 29.700 0.110 0.000 1.356 16 E HN -0.075 nan 8.360 nan 0.000 0.462 17 Y N 0.551 120.894 120.300 0.072 0.000 2.364 17 Y HA 0.440 4.988 4.550 -0.004 0.000 0.340 17 Y C -0.257 175.653 175.900 0.016 0.000 0.975 17 Y CA -1.026 57.100 58.100 0.044 0.000 1.089 17 Y CB 1.517 40.015 38.460 0.063 0.000 1.192 17 Y HN 0.385 nan 8.280 nan 0.000 0.454 18 I N 2.922 123.527 120.570 0.060 0.000 2.441 18 I HA 0.421 4.588 4.170 -0.004 0.000 0.295 18 I C -0.228 175.841 176.117 -0.080 0.000 0.994 18 I CA -0.589 60.704 61.300 -0.012 0.000 1.144 18 I CB 1.724 39.703 38.000 -0.035 0.000 1.314 18 I HN 0.566 nan 8.210 nan 0.000 0.445 19 T N 5.099 119.540 114.554 -0.188 0.000 2.841 19 T HA 0.321 4.668 4.350 -0.004 0.000 0.285 19 T C -0.149 174.444 174.700 -0.177 0.000 0.991 19 T CA -0.726 61.185 62.100 -0.314 0.000 0.966 19 T CB 1.804 70.093 68.868 -0.965 0.000 0.962 19 T HN 0.307 nan 8.240 nan 0.000 0.438 20 Q N 2.141 121.871 119.800 -0.115 0.000 2.313 20 Q HA 0.500 4.837 4.340 -0.004 0.000 0.266 20 Q C -0.403 175.563 176.000 -0.056 0.000 0.989 20 Q CA -0.090 55.672 55.803 -0.068 0.000 0.890 20 Q CB 1.379 30.087 28.738 -0.050 0.000 1.200 20 Q HN 0.444 nan 8.270 nan 0.000 0.396 21 V N 1.637 121.521 119.914 -0.051 0.000 2.925 21 V HA 0.395 4.512 4.120 -0.004 0.000 0.311 21 V C -0.363 175.681 176.094 -0.083 0.000 1.104 21 V CA -0.811 61.444 62.300 -0.074 0.000 0.954 21 V CB 2.630 34.398 31.823 -0.093 0.000 1.022 21 V HN 0.733 nan 8.190 nan 0.000 0.427 22 T N 2.972 117.470 114.554 -0.093 0.000 2.743 22 T HA 0.516 4.864 4.350 -0.004 0.000 0.292 22 T C -0.442 174.205 174.700 -0.090 0.000 0.972 22 T CA -0.260 61.799 62.100 -0.068 0.000 0.967 22 T CB 1.018 69.860 68.868 -0.043 0.000 0.926 22 T HN 0.364 nan 8.240 nan 0.000 0.459 23 V N 4.071 123.937 119.914 -0.079 0.000 2.313 23 V HA 0.666 4.784 4.120 -0.004 0.000 0.278 23 V C 1.127 177.230 176.094 0.015 0.000 1.017 23 V CA 0.173 62.397 62.300 -0.128 0.000 0.823 23 V CB 0.264 31.921 31.823 -0.278 0.000 1.010 23 V HN 1.198 nan 8.190 nan 0.000 0.443 24 G N 4.945 113.770 108.800 0.041 0.000 2.557 24 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.292 24 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.292 24 G C 0.377 175.321 174.900 0.073 0.000 1.162 24 G CA 0.596 45.776 45.100 0.135 0.000 0.964 24 G HN 0.602 nan 8.290 nan 0.000 0.541 25 D N 2.031 122.475 120.400 0.074 0.000 2.398 25 D HA 0.209 4.847 4.640 -0.004 0.000 0.210 25 D C -0.178 176.128 176.300 0.009 0.000 1.094 25 D CA 0.292 54.305 54.000 0.021 0.000 0.839 25 D CB 0.377 41.176 40.800 -0.003 0.000 0.963 25 D HN 0.414 nan 8.370 nan 0.000 0.506 26 D N 0.829 121.253 120.400 0.040 0.000 2.192 26 D HA 0.220 4.857 4.640 -0.004 0.000 0.246 26 D C -0.047 176.253 176.300 0.000 0.000 1.042 26 D CA -0.011 53.998 54.000 0.013 0.000 0.847 26 D CB 2.024 42.849 40.800 0.043 0.000 1.186 26 D HN -0.277 nan 8.370 nan 0.000 0.461 27 T N 2.434 116.974 114.554 -0.022 0.000 2.743 27 T HA 0.491 4.838 4.350 -0.004 0.000 0.292 27 T C 0.243 174.924 174.700 -0.030 0.000 0.972 27 T CA -0.442 61.639 62.100 -0.030 0.000 0.967 27 T CB 0.459 69.307 68.868 -0.032 0.000 0.926 27 T HN 0.087 nan 8.240 nan 0.000 0.459 28 L N 1.798 123.001 121.223 -0.033 0.000 2.333 28 L HA 0.767 5.105 4.340 -0.004 0.000 0.263 28 L C 0.737 177.583 176.870 -0.040 0.000 1.014 28 L CA -1.389 53.434 54.840 -0.027 0.000 0.820 28 L CB 1.869 43.921 42.059 -0.011 0.000 1.352 28 L HN 0.674 nan 8.230 nan 0.000 0.421 29 G N 2.042 110.819 108.800 -0.040 0.000 2.329 29 G HA2 0.619 4.577 3.960 -0.004 0.000 0.309 29 G HA3 0.619 4.577 3.960 -0.004 0.000 0.309 29 G C -0.746 174.128 174.900 -0.043 0.000 1.110 29 G CA -0.289 44.783 45.100 -0.046 0.000 0.923 29 G HN 0.302 nan 8.290 nan 0.000 0.430 30 L N 1.823 123.031 121.223 -0.025 0.000 2.333 30 L HA 0.416 4.754 4.340 -0.004 0.000 0.269 30 L C -0.656 176.255 176.870 0.069 0.000 1.010 30 L CA -1.176 53.658 54.840 -0.009 0.000 0.818 30 L CB 2.411 44.472 42.059 0.003 0.000 1.306 30 L HN 0.359 nan 8.230 nan 0.000 0.430 31 D N 1.778 122.208 120.400 0.049 0.000 2.380 31 D HA 0.184 4.822 4.640 -0.004 0.000 0.230 31 D C -0.749 175.677 176.300 0.210 0.000 1.154 31 D CA -0.305 53.768 54.000 0.122 0.000 0.859 31 D CB 0.466 41.319 40.800 0.087 0.000 1.045 31 D HN 0.005 nan 8.370 nan 0.000 0.495 32 F N 2.673 122.562 119.950 -0.103 0.000 2.494 32 F HA 0.159 4.683 4.527 -0.004 0.000 0.369 32 F C 0.840 176.599 175.800 -0.069 0.000 1.098 32 F CA -0.711 57.160 58.000 -0.214 0.000 1.154 32 F CB 0.390 39.056 39.000 -0.556 0.000 1.103 32 F HN 0.253 nan 8.300 nan 0.000 0.549 33 D N 1.977 122.408 120.400 0.052 0.000 2.461 33 D HA 0.141 4.779 4.640 -0.004 0.000 0.240 33 D C 0.857 177.226 176.300 0.114 0.000 1.094 33 D CA -0.358 53.711 54.000 0.115 0.000 0.868 33 D CB 0.874 41.757 40.800 0.138 0.000 1.062 33 D HN 0.497 nan 8.370 nan 0.000 0.530 34 T N 0.094 114.729 114.554 0.135 0.000 3.227 34 T HA 0.119 4.467 4.350 -0.004 0.000 0.257 34 T C 1.458 176.417 174.700 0.430 0.000 1.162 34 T CA 0.225 62.449 62.100 0.206 0.000 1.051 34 T CB 0.086 68.987 68.868 0.055 0.000 0.953 34 T HN 0.316 nan 8.240 nan 0.000 0.535 35 G N 0.717 109.745 108.800 0.381 0.000 3.233 35 G HA2 0.447 4.405 3.960 -0.004 0.000 0.234 35 G HA3 0.447 4.405 3.960 -0.004 0.000 0.234 35 G C 0.208 175.446 174.900 0.564 0.000 1.137 35 G CA 0.074 45.455 45.100 0.467 0.000 0.763 35 G HN 0.786 nan 8.290 nan 0.000 0.549 36 S N -2.317 113.650 115.700 0.445 0.000 2.596 36 S HA 0.667 5.135 4.470 -0.004 0.000 0.270 36 S C -0.336 174.416 174.600 0.254 0.000 1.155 36 S CA -0.029 58.413 58.200 0.403 0.000 0.827 36 S CB 1.685 65.183 63.200 0.496 0.000 1.130 36 S HN 0.701 nan 8.310 nan 0.000 0.467 37 A N 0.364 123.300 122.820 0.192 0.000 2.631 37 A HA 0.605 4.922 4.320 -0.004 0.000 0.294 37 A C -0.837 176.787 177.584 0.067 0.000 1.156 37 A CA -0.324 51.778 52.037 0.108 0.000 0.963 37 A CB -0.472 18.581 19.000 0.088 0.000 1.202 37 A HN 0.693 nan 8.150 nan 0.000 0.523 38 D N -0.058 120.398 120.400 0.093 0.000 2.375 38 D HA 0.427 5.064 4.640 -0.004 0.000 0.247 38 D C -0.798 175.492 176.300 -0.015 0.000 1.061 38 D CA 0.029 54.046 54.000 0.029 0.000 0.834 38 D CB 1.989 42.832 40.800 0.070 0.000 1.247 38 D HN 0.227 nan 8.370 nan 0.000 0.489 39 L N 4.953 126.103 121.223 -0.122 0.000 2.272 39 L HA 0.475 4.813 4.340 -0.004 0.000 0.284 39 L C -1.112 175.629 176.870 -0.215 0.000 1.045 39 L CA -0.592 54.131 54.840 -0.195 0.000 0.842 39 L CB 0.096 42.035 42.059 -0.198 0.000 1.224 39 L HN 0.488 nan 8.230 nan 0.000 0.430 40 W N 5.998 127.090 121.300 -0.347 0.000 2.781 40 W HA 0.719 5.377 4.660 -0.004 0.000 0.345 40 W C -1.648 174.774 176.519 -0.163 0.000 1.085 40 W CA -0.982 56.118 57.345 -0.408 0.000 1.198 40 W CB 1.025 30.054 29.460 -0.717 0.000 1.423 40 W HN 0.273 nan 8.180 nan 0.000 0.532 41 V N -0.382 119.668 119.914 0.226 0.000 3.078 41 V HA 0.607 4.724 4.120 -0.004 0.000 0.311 41 V C -1.055 175.326 176.094 0.479 0.000 1.138 41 V CA -1.268 61.147 62.300 0.192 0.000 1.007 41 V CB 1.973 33.842 31.823 0.078 0.000 1.045 41 V HN 0.487 nan 8.190 nan 0.000 0.432 42 F N 2.582 122.690 119.950 0.264 0.000 2.471 42 F HA 0.674 5.199 4.527 -0.004 0.000 0.353 42 F C 1.124 177.116 175.800 0.320 0.000 1.113 42 F CA 1.224 59.395 58.000 0.285 0.000 1.262 42 F CB 1.458 40.564 39.000 0.177 0.000 1.146 42 F HN 1.025 nan 8.300 nan 0.000 0.578 43 S N -0.345 115.596 115.700 0.402 0.000 2.840 43 S HA 0.346 4.814 4.470 -0.004 0.000 0.307 43 S C 0.530 175.249 174.600 0.198 0.000 1.180 43 S CA -0.099 58.334 58.200 0.388 0.000 0.846 43 S CB 0.989 64.395 63.200 0.342 0.000 1.233 43 S HN 0.491 nan 8.310 nan 0.000 0.548 44 S N -0.124 115.695 115.700 0.199 0.000 2.507 44 S HA -0.059 4.409 4.470 -0.004 0.000 0.235 44 S C 1.234 175.834 174.600 0.000 0.000 0.988 44 S CA 0.667 58.905 58.200 0.063 0.000 0.944 44 S CB -0.699 62.569 63.200 0.114 0.000 0.762 44 S HN 0.685 nan 8.310 nan 0.000 0.526 45 Q N 0.907 120.735 119.800 0.046 0.000 2.408 45 Q HA 0.125 4.463 4.340 -0.004 0.000 0.205 45 Q C -0.096 175.909 176.000 0.008 0.000 0.919 45 Q CA 0.339 56.170 55.803 0.046 0.000 0.932 45 Q CB 0.040 28.844 28.738 0.110 0.000 1.058 45 Q HN 0.434 nan 8.270 nan 0.000 0.517 46 T N 3.594 118.144 114.554 -0.006 0.000 2.870 46 T HA 0.155 4.503 4.350 -0.004 0.000 0.300 46 T C -2.386 172.280 174.700 -0.057 0.000 0.989 46 T CA -1.096 60.977 62.100 -0.045 0.000 1.139 46 T CB 0.721 69.564 68.868 -0.042 0.000 0.920 46 T HN -0.037 nan 8.240 nan 0.000 0.537 47 P HA 0.009 nan 4.420 nan 0.000 0.264 47 P C 0.964 178.247 177.300 -0.027 0.000 1.183 47 P CA -0.016 63.062 63.100 -0.035 0.000 0.763 47 P CB 0.442 32.125 31.700 -0.028 0.000 0.807 48 S N 1.371 117.052 115.700 -0.033 0.000 2.387 48 S HA -0.228 4.239 4.470 -0.004 0.000 0.230 48 S C 2.061 176.671 174.600 0.018 0.000 1.035 48 S CA 1.721 59.905 58.200 -0.027 0.000 1.014 48 S CB -1.215 61.972 63.200 -0.022 0.000 0.836 48 S HN 0.479 nan 8.310 nan 0.000 0.466 49 S N 1.409 117.124 115.700 0.024 0.000 2.402 49 S HA -0.084 4.383 4.470 -0.004 0.000 0.229 49 S C 1.813 176.461 174.600 0.079 0.000 1.021 49 S CA 1.150 59.377 58.200 0.046 0.000 0.974 49 S CB -0.429 62.791 63.200 0.033 0.000 0.800 49 S HN 0.731 nan 8.310 nan 0.000 0.484 50 E N 0.276 120.523 120.200 0.078 0.000 2.250 50 E HA -0.002 4.346 4.350 -0.004 0.000 0.192 50 E C 1.986 178.730 176.600 0.240 0.000 0.986 50 E CA 0.535 57.012 56.400 0.130 0.000 0.849 50 E CB 0.053 29.788 29.700 0.059 0.000 0.797 50 E HN 0.658 nan 8.360 nan 0.000 0.482 51 R N 0.734 121.356 120.500 0.203 0.000 2.334 51 R HA 0.199 4.536 4.340 -0.004 0.000 0.216 51 R C 0.691 177.143 176.300 0.254 0.000 0.905 51 R CA -0.100 56.169 56.100 0.281 0.000 1.064 51 R CB 0.255 30.685 30.300 0.216 0.000 1.046 51 R HN -0.190 nan 8.270 nan 0.000 0.508 52 S N 0.655 116.482 115.700 0.213 0.000 2.596 52 S HA 0.227 4.695 4.470 -0.004 0.000 0.298 52 S C 1.281 176.010 174.600 0.215 0.000 1.255 52 S CA 1.120 59.425 58.200 0.175 0.000 1.083 52 S CB 0.131 63.405 63.200 0.124 0.000 0.837 52 S HN 0.765 nan 8.310 nan 0.000 0.499 53 G N 3.958 112.837 108.800 0.132 0.000 2.199 53 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.254 53 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.254 53 G C -0.125 174.735 174.900 -0.066 0.000 0.982 53 G CA 0.480 45.593 45.100 0.022 0.000 0.632 53 G HN 0.838 nan 8.290 nan 0.000 0.529 54 H N 0.835 119.884 119.070 -0.036 0.000 2.502 54 H HA 0.601 5.155 4.556 -0.004 0.000 0.338 54 H C -0.368 174.990 175.328 0.051 0.000 1.155 54 H CA -0.552 55.425 56.048 -0.119 0.000 1.237 54 H CB 1.039 30.537 29.762 -0.442 0.000 1.534 54 H HN 0.104 nan 8.280 nan 0.000 0.523 55 D N 0.911 121.393 120.400 0.136 0.000 2.304 55 D HA 0.152 4.790 4.640 -0.004 0.000 0.247 55 D C -0.436 176.011 176.300 0.246 0.000 1.089 55 D CA 0.072 54.146 54.000 0.122 0.000 0.910 55 D CB 0.837 41.645 40.800 0.013 0.000 1.199 55 D HN 0.477 nan 8.370 nan 0.000 0.426 56 Y N -1.033 119.332 120.300 0.109 0.000 2.644 56 Y HA 0.495 5.043 4.550 -0.004 0.000 0.338 56 Y C -1.317 174.687 175.900 0.174 0.000 1.119 56 Y CA -1.662 56.544 58.100 0.177 0.000 1.060 56 Y CB 0.593 39.179 38.460 0.210 0.000 1.294 56 Y HN 0.271 nan 8.280 nan 0.000 0.472 57 Y N 1.184 121.610 120.300 0.209 0.000 2.313 57 Y HA 0.622 5.169 4.550 -0.004 0.000 0.332 57 Y C -0.847 175.107 175.900 0.090 0.000 1.071 57 Y CA -0.446 57.693 58.100 0.065 0.000 1.169 57 Y CB 1.315 39.807 38.460 0.053 0.000 1.192 57 Y HN 0.757 nan 8.280 nan 0.000 0.487 58 T N 9.255 123.478 114.554 -0.551 0.000 2.815 58 T HA 0.319 4.666 4.350 -0.004 0.000 0.289 58 T C -2.764 171.412 174.700 -0.874 0.000 1.000 58 T CA -1.466 60.306 62.100 -0.546 0.000 0.958 58 T CB 1.153 69.882 68.868 -0.232 0.000 0.944 58 T HN 0.464 nan 8.240 nan 0.000 0.442 59 P HA 0.241 nan 4.420 nan 0.000 0.262 59 P C 0.367 177.493 177.300 -0.290 0.000 1.199 59 P CA 0.229 62.904 63.100 -0.708 0.000 0.763 59 P CB 0.498 31.783 31.700 -0.692 0.000 0.790 60 G N 1.261 109.973 108.800 -0.147 0.000 2.736 60 G HA2 0.195 4.153 3.960 -0.004 0.000 0.229 60 G HA3 0.195 4.153 3.960 -0.004 0.000 0.229 60 G C 0.943 175.841 174.900 -0.003 0.000 1.380 60 G CA -0.371 44.693 45.100 -0.060 0.000 1.040 60 G HN 0.305 nan 8.290 nan 0.000 0.568 61 S N -0.262 115.442 115.700 0.007 0.000 2.453 61 S HA -0.088 4.380 4.470 -0.004 0.000 0.231 61 S C 2.413 177.033 174.600 0.034 0.000 1.005 61 S CA 1.363 59.575 58.200 0.020 0.000 0.949 61 S CB -0.100 63.107 63.200 0.012 0.000 0.774 61 S HN 0.698 nan 8.310 nan 0.000 0.510 62 S N 0.882 116.605 115.700 0.039 0.000 2.593 62 S HA 0.484 4.952 4.470 -0.004 0.000 0.217 62 S C 0.542 175.189 174.600 0.077 0.000 0.966 62 S CA -0.154 58.073 58.200 0.045 0.000 0.914 62 S CB -0.051 63.170 63.200 0.036 0.000 0.776 62 S HN 0.393 nan 8.310 nan 0.000 0.523 63 A N 1.194 124.078 122.820 0.107 0.000 2.310 63 A HA 0.686 5.004 4.320 -0.004 0.000 0.299 63 A C -0.178 177.527 177.584 0.201 0.000 1.147 63 A CA -0.634 51.512 52.037 0.183 0.000 0.818 63 A CB 0.670 19.792 19.000 0.204 0.000 1.096 63 A HN 0.502 nan 8.150 nan 0.000 0.495 64 Q N 1.157 121.096 119.800 0.231 0.000 2.275 64 Q HA 0.266 4.604 4.340 -0.004 0.000 0.266 64 Q C -0.924 175.159 176.000 0.139 0.000 1.002 64 Q CA -0.534 55.365 55.803 0.161 0.000 0.761 64 Q CB 2.470 31.260 28.738 0.087 0.000 1.255 64 Q HN 0.766 nan 8.270 nan 0.000 0.446 65 K N 3.138 123.553 120.400 0.025 0.000 2.350 65 K HA 0.253 4.570 4.320 -0.004 0.000 0.279 65 K C -0.553 175.957 176.600 -0.149 0.000 1.027 65 K CA -0.171 55.944 56.287 -0.286 0.000 0.969 65 K CB 0.573 32.794 32.500 -0.466 0.000 0.954 65 K HN 0.575 nan 8.250 nan 0.000 0.474 66 I N 5.123 125.602 120.570 -0.153 0.000 2.256 66 I HA 0.030 4.197 4.170 -0.004 0.000 0.294 66 I C -0.181 175.892 176.117 -0.073 0.000 1.127 66 I CA -0.615 60.645 61.300 -0.066 0.000 1.247 66 I CB 0.501 38.488 38.000 -0.021 0.000 1.460 66 I HN 0.546 nan 8.210 nan 0.000 0.511 67 D N 5.537 125.901 120.400 -0.060 0.000 2.525 67 D HA 0.027 4.664 4.640 -0.004 0.000 0.235 67 D C 1.327 177.609 176.300 -0.029 0.000 1.137 67 D CA 1.170 55.141 54.000 -0.049 0.000 0.868 67 D CB 1.102 41.881 40.800 -0.034 0.000 1.180 67 D HN 0.896 nan 8.370 nan 0.000 0.465 68 G N 1.090 109.874 108.800 -0.027 0.000 2.184 68 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.264 68 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.264 68 G C 0.441 175.339 174.900 -0.004 0.000 0.975 68 G CA 0.443 45.535 45.100 -0.015 0.000 0.642 68 G HN 0.868 nan 8.290 nan 0.000 0.536 69 A N 0.217 123.038 122.820 0.001 0.000 2.331 69 A HA 0.870 5.187 4.320 -0.004 0.000 0.283 69 A C 0.565 178.186 177.584 0.062 0.000 1.142 69 A CA 1.035 53.092 52.037 0.033 0.000 0.812 69 A CB 0.833 19.857 19.000 0.039 0.000 1.074 69 A HN 1.813 nan 8.150 nan 0.000 0.497 70 T N -0.462 114.143 114.554 0.086 0.000 2.864 70 T HA 0.817 5.164 4.350 -0.004 0.000 0.299 70 T C -0.851 173.961 174.700 0.187 0.000 1.166 70 T CA -0.686 61.467 62.100 0.088 0.000 1.007 70 T CB 1.593 70.448 68.868 -0.023 0.000 1.219 70 T HN 1.469 nan 8.240 nan 0.000 0.506 71 W N -0.101 121.178 121.300 -0.035 0.000 3.167 71 W HA 0.776 5.433 4.660 -0.004 0.000 0.324 71 W C -1.843 174.626 176.519 -0.084 0.000 1.230 71 W CA -1.180 56.138 57.345 -0.046 0.000 1.184 71 W CB 1.040 30.484 29.460 -0.026 0.000 1.414 71 W HN 0.983 nan 8.180 nan 0.000 0.551 72 S N 2.955 118.651 115.700 -0.005 0.000 2.592 72 S HA 0.641 5.108 4.470 -0.004 0.000 0.275 72 S C -1.836 172.741 174.600 -0.038 0.000 1.169 72 S CA -0.513 57.561 58.200 -0.211 0.000 0.958 72 S CB 1.115 64.191 63.200 -0.206 0.000 1.095 72 S HN 0.578 nan 8.310 nan 0.000 0.471 73 I N 3.149 123.671 120.570 -0.081 0.000 2.730 73 I HA 0.722 4.890 4.170 -0.004 0.000 0.298 73 I C -0.896 175.075 176.117 -0.243 0.000 1.089 73 I CA -0.279 60.942 61.300 -0.131 0.000 1.041 73 I CB 2.239 40.169 38.000 -0.116 0.000 1.235 73 I HN 0.611 nan 8.210 nan 0.000 0.423 74 S N 4.736 120.274 115.700 -0.271 0.000 2.561 74 S HA 0.614 5.081 4.470 -0.004 0.000 0.303 74 S C -1.297 173.182 174.600 -0.202 0.000 1.110 74 S CA -0.319 57.784 58.200 -0.161 0.000 1.034 74 S CB 0.708 63.883 63.200 -0.041 0.000 1.010 74 S HN 0.440 nan 8.310 nan 0.000 0.482 75 Y N 1.883 122.304 120.300 0.201 0.000 2.458 75 Y HA 0.467 5.015 4.550 -0.004 0.000 0.322 75 Y C 1.805 177.797 175.900 0.152 0.000 1.259 75 Y CA -0.104 58.126 58.100 0.217 0.000 1.302 75 Y CB 0.562 39.193 38.460 0.285 0.000 1.314 75 Y HN 0.734 nan 8.280 nan 0.000 0.509 76 G N -0.092 108.905 108.800 0.329 0.000 2.462 76 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.220 76 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.220 76 G C 0.665 175.644 174.900 0.131 0.000 1.121 76 G CA 1.185 46.394 45.100 0.182 0.000 0.758 76 G HN 0.759 nan 8.290 nan 0.000 0.559 77 D N -1.369 119.123 120.400 0.153 0.000 2.328 77 D HA 0.283 4.920 4.640 -0.004 0.000 0.221 77 D C 1.641 177.992 176.300 0.084 0.000 1.072 77 D CA 0.432 54.484 54.000 0.088 0.000 0.850 77 D CB -0.350 40.481 40.800 0.051 0.000 0.922 77 D HN 0.415 nan 8.370 nan 0.000 0.516 78 G N 0.168 109.042 108.800 0.124 0.000 2.195 78 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.246 78 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.246 78 G C 0.511 175.489 174.900 0.130 0.000 0.984 78 G CA 0.339 45.500 45.100 0.102 0.000 0.633 78 G HN 0.804 nan 8.290 nan 0.000 0.525 79 S N -0.038 115.774 115.700 0.186 0.000 2.600 79 S HA 0.770 5.237 4.470 -0.004 0.000 0.265 79 S C 0.316 175.176 174.600 0.434 0.000 1.325 79 S CA 0.896 59.239 58.200 0.237 0.000 1.002 79 S CB 1.904 65.131 63.200 0.045 0.000 0.921 79 S HN 2.118 nan 8.310 nan 0.000 0.554 80 S N -0.635 115.339 115.700 0.457 0.000 2.615 80 S HA 0.882 5.350 4.470 -0.004 0.000 0.269 80 S C -0.934 173.736 174.600 0.117 0.000 1.161 80 S CA -0.547 57.816 58.200 0.271 0.000 0.817 80 S CB 0.974 64.211 63.200 0.062 0.000 1.131 80 S HN 2.137 nan 8.310 nan 0.000 0.467 81 A N 0.389 123.099 122.820 -0.183 0.000 2.597 81 A HA 0.938 5.256 4.320 -0.004 0.000 0.292 81 A C -0.607 176.470 177.584 -0.844 0.000 1.057 81 A CA -0.157 51.556 52.037 -0.539 0.000 0.674 81 A CB 0.808 19.191 19.000 -1.028 0.000 1.278 81 A HN 2.429 nan 8.150 nan 0.000 0.416 82 S N -0.627 114.339 115.700 -1.223 0.000 2.587 82 S HA 0.975 5.442 4.470 -0.004 0.000 0.269 82 S C -0.115 173.563 174.600 -1.536 0.000 1.154 82 S CA 0.286 57.435 58.200 -1.753 0.000 0.824 82 S CB 1.023 63.699 63.200 -0.872 0.000 1.118 82 S HN 2.780 nan 8.310 nan 0.000 0.462 83 G N 0.725 108.551 108.800 -1.624 0.000 2.441 83 G HA2 0.491 4.449 3.960 -0.004 0.000 0.225 83 G HA3 0.491 4.449 3.960 -0.004 0.000 0.225 83 G C -2.157 172.610 174.900 -0.221 0.000 1.200 83 G CA 0.107 44.862 45.100 -0.574 0.000 0.947 83 G HN 1.074 nan 8.290 nan 0.000 0.484 84 D N -1.239 119.312 120.400 0.253 0.000 2.616 84 D HA 0.705 5.342 4.640 -0.004 0.000 0.260 84 D C -0.327 176.241 176.300 0.447 0.000 1.158 84 D CA -0.896 53.274 54.000 0.283 0.000 1.085 84 D CB 1.362 42.229 40.800 0.110 0.000 1.222 84 D HN 0.653 nan 8.370 nan 0.000 0.626 85 V N -0.542 119.495 119.914 0.204 0.000 2.735 85 V HA 0.490 4.607 4.120 -0.004 0.000 0.310 85 V C -1.271 174.829 176.094 0.009 0.000 1.061 85 V CA -0.746 61.656 62.300 0.171 0.000 0.913 85 V CB 1.242 33.136 31.823 0.118 0.000 1.005 85 V HN 0.523 nan 8.190 nan 0.000 0.428 86 Y N 1.364 121.736 120.300 0.119 0.000 2.576 86 Y HA 0.621 5.168 4.550 -0.004 0.000 0.346 86 Y C 0.110 176.058 175.900 0.079 0.000 1.018 86 Y CA -1.071 57.102 58.100 0.123 0.000 1.050 86 Y CB 2.167 40.752 38.460 0.208 0.000 1.280 86 Y HN 0.426 nan 8.280 nan 0.000 0.474 87 K N 1.507 122.051 120.400 0.240 0.000 2.221 87 K HA 0.470 4.787 4.320 -0.004 0.000 0.258 87 K C -1.437 175.253 176.600 0.150 0.000 0.944 87 K CA -0.726 55.649 56.287 0.148 0.000 0.823 87 K CB 1.771 34.330 32.500 0.100 0.000 1.113 87 K HN 0.615 nan 8.250 nan 0.000 0.431 88 D N 0.985 121.443 120.400 0.097 0.000 2.692 88 D HA 0.128 4.765 4.640 -0.004 0.000 0.290 88 D C -1.557 174.762 176.300 0.033 0.000 1.281 88 D CA -0.643 53.403 54.000 0.077 0.000 0.804 88 D CB 1.604 42.469 40.800 0.108 0.000 1.331 88 D HN 0.254 nan 8.370 nan 0.000 0.432 89 K N 0.805 121.217 120.400 0.020 0.000 2.276 89 K HA 0.524 4.842 4.320 -0.004 0.000 0.283 89 K C -1.120 175.484 176.600 0.007 0.000 1.044 89 K CA -0.396 55.897 56.287 0.010 0.000 0.944 89 K CB 0.799 33.299 32.500 -0.001 0.000 1.012 89 K HN 0.136 nan 8.250 nan 0.000 0.472 90 V N 3.547 123.489 119.914 0.046 0.000 2.531 90 V HA 0.294 4.412 4.120 -0.004 0.000 0.301 90 V C -0.788 175.308 176.094 0.004 0.000 1.034 90 V CA -0.737 61.542 62.300 -0.034 0.000 0.865 90 V CB 2.141 33.904 31.823 -0.100 0.000 0.995 90 V HN 0.871 nan 8.190 nan 0.000 0.424 91 T N 4.266 118.770 114.554 -0.085 0.000 2.812 91 T HA 0.619 4.967 4.350 -0.004 0.000 0.282 91 T C -0.641 173.969 174.700 -0.150 0.000 0.990 91 T CA -0.426 61.646 62.100 -0.047 0.000 0.960 91 T CB 1.669 70.531 68.868 -0.011 0.000 0.948 91 T HN 0.330 nan 8.240 nan 0.000 0.438 92 V N 2.573 122.399 119.914 -0.146 0.000 2.380 92 V HA 0.586 4.703 4.120 -0.004 0.000 0.286 92 V C 0.972 177.036 176.094 -0.051 0.000 1.015 92 V CA -0.682 61.511 62.300 -0.179 0.000 0.834 92 V CB 1.059 32.620 31.823 -0.437 0.000 1.009 92 V HN 1.210 nan 8.190 nan 0.000 0.428 93 G N 3.706 112.513 108.800 0.012 0.000 2.421 93 G HA2 0.056 4.014 3.960 -0.004 0.000 0.300 93 G HA3 0.056 4.014 3.960 -0.004 0.000 0.300 93 G C 1.255 176.200 174.900 0.074 0.000 0.974 93 G CA 1.078 46.219 45.100 0.069 0.000 1.062 93 G HN 2.213 nan 8.290 nan 0.000 0.514 94 G N -3.058 105.771 108.800 0.048 0.000 2.284 94 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.230 94 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.230 94 G C 0.498 175.434 174.900 0.060 0.000 1.021 94 G CA 0.342 45.473 45.100 0.053 0.000 0.619 94 G HN 1.621 nan 8.290 nan 0.000 0.510 95 V N 2.041 121.996 119.914 0.068 0.000 2.461 95 V HA 0.668 4.786 4.120 -0.004 0.000 0.275 95 V C 0.380 176.578 176.094 0.173 0.000 1.047 95 V CA 0.345 62.697 62.300 0.088 0.000 0.955 95 V CB 1.419 33.268 31.823 0.043 0.000 0.988 95 V HN 0.447 nan 8.190 nan 0.000 0.471 96 S N 3.525 119.313 115.700 0.148 0.000 2.599 96 S HA 0.757 5.224 4.470 -0.004 0.000 0.287 96 S C -1.439 173.291 174.600 0.217 0.000 1.105 96 S CA -0.604 57.717 58.200 0.201 0.000 0.899 96 S CB 2.057 65.316 63.200 0.098 0.000 1.100 96 S HN 0.667 nan 8.310 nan 0.000 0.482 97 Y N 0.556 120.921 120.300 0.109 0.000 2.401 97 Y HA 0.309 4.857 4.550 -0.004 0.000 0.330 97 Y C -0.499 175.429 175.900 0.046 0.000 1.071 97 Y CA -0.607 57.510 58.100 0.028 0.000 1.049 97 Y CB 1.458 39.901 38.460 -0.029 0.000 1.239 97 Y HN 0.674 nan 8.280 nan 0.000 0.437 98 D N 1.536 121.651 120.400 -0.475 0.000 2.347 98 D HA 0.029 4.666 4.640 -0.004 0.000 0.213 98 D C 0.516 176.646 176.300 -0.284 0.000 0.985 98 D CA 0.987 54.809 54.000 -0.296 0.000 0.879 98 D CB 0.479 41.135 40.800 -0.240 0.000 0.919 98 D HN 0.292 nan 8.370 nan 0.000 0.526 99 S N 0.086 115.473 115.700 -0.520 0.000 2.661 99 S HA 0.125 4.593 4.470 -0.004 0.000 0.245 99 S C 0.064 174.797 174.600 0.223 0.000 1.117 99 S CA -0.538 57.582 58.200 -0.134 0.000 1.091 99 S CB 0.425 63.539 63.200 -0.144 0.000 0.887 99 S HN 0.077 nan 8.310 nan 0.000 0.491 100 Q N 2.637 122.624 119.800 0.312 0.000 2.332 100 Q HA 0.527 4.865 4.340 -0.004 0.000 0.263 100 Q C -0.135 175.947 176.000 0.136 0.000 0.979 100 Q CA -0.057 55.932 55.803 0.310 0.000 0.885 100 Q CB 0.631 29.549 28.738 0.300 0.000 1.218 100 Q HN 0.414 nan 8.270 nan 0.000 0.405 101 A N 4.346 127.221 122.820 0.091 0.000 2.396 101 A HA 0.447 4.764 4.320 -0.004 0.000 0.279 101 A C -0.772 176.803 177.584 -0.014 0.000 1.165 101 A CA -0.502 51.562 52.037 0.044 0.000 0.824 101 A CB 0.197 19.210 19.000 0.022 0.000 1.100 101 A HN 0.552 nan 8.150 nan 0.000 0.516 102 V N 4.185 124.095 119.914 -0.007 0.000 2.347 102 V HA 0.197 4.315 4.120 -0.004 0.000 0.280 102 V C 0.100 176.175 176.094 -0.031 0.000 1.021 102 V CA -0.426 61.818 62.300 -0.094 0.000 0.847 102 V CB 1.217 32.907 31.823 -0.222 0.000 0.990 102 V HN 0.954 nan 8.190 nan 0.000 0.444 103 E N 2.726 122.817 120.200 -0.181 0.000 2.044 103 E HA 0.243 4.590 4.350 -0.004 0.000 0.282 103 E C -0.081 176.555 176.600 0.059 0.000 1.031 103 E CA -0.080 56.119 56.400 -0.336 0.000 0.824 103 E CB 1.200 30.122 29.700 -1.296 0.000 1.076 103 E HN 0.601 nan 8.360 nan 0.000 0.395 104 S N 2.780 118.745 115.700 0.442 0.000 2.474 104 S HA 0.357 4.825 4.470 -0.004 0.000 0.276 104 S C -0.056 174.926 174.600 0.637 0.000 1.227 104 S CA -0.725 57.793 58.200 0.530 0.000 1.050 104 S CB 0.362 63.892 63.200 0.549 0.000 0.939 104 S HN 0.542 nan 8.310 nan 0.000 0.490 105 A N 4.402 127.536 122.820 0.523 0.000 2.409 105 A HA 0.360 4.678 4.320 -0.004 0.000 0.267 105 A C 0.762 178.370 177.584 0.041 0.000 1.127 105 A CA -0.345 51.858 52.037 0.277 0.000 0.795 105 A CB 0.124 19.173 19.000 0.082 0.000 1.061 105 A HN 0.992 nan 8.150 nan 0.000 0.502 106 E N 1.077 121.215 120.200 -0.104 0.000 2.413 106 E HA 0.072 4.419 4.350 -0.004 0.000 0.203 106 E C -0.267 176.234 176.600 -0.165 0.000 0.957 106 E CA 0.551 56.888 56.400 -0.106 0.000 0.950 106 E CB 0.371 30.003 29.700 -0.113 0.000 0.957 106 E HN 0.647 nan 8.360 nan 0.000 0.497 107 K N 0.879 121.124 120.400 -0.258 0.000 2.501 107 K HA 0.511 4.828 4.320 -0.004 0.000 0.252 107 K C -1.629 174.786 176.600 -0.308 0.000 0.934 107 K CA -0.564 55.578 56.287 -0.242 0.000 0.797 107 K CB 3.410 35.770 32.500 -0.233 0.000 1.270 107 K HN -0.155 nan 8.250 nan 0.000 0.431 108 V N 1.623 121.407 119.914 -0.218 0.000 2.808 108 V HA 0.389 4.506 4.120 -0.004 0.000 0.308 108 V C -0.593 175.517 176.094 0.026 0.000 1.099 108 V CA -0.430 61.762 62.300 -0.179 0.000 0.920 108 V CB 2.149 33.773 31.823 -0.331 0.000 1.014 108 V HN 0.973 nan 8.190 nan 0.000 0.425 109 S N 3.832 119.635 115.700 0.172 0.000 2.624 109 S HA 0.255 4.723 4.470 -0.004 0.000 0.263 109 S C 1.544 176.264 174.600 0.200 0.000 1.287 109 S CA 0.204 58.504 58.200 0.166 0.000 0.990 109 S CB 1.326 64.623 63.200 0.162 0.000 0.950 109 S HN 1.744 nan 8.310 nan 0.000 0.561 110 S N -0.175 115.596 115.700 0.117 0.000 2.400 110 S HA -0.237 4.231 4.470 -0.004 0.000 0.232 110 S C 1.607 176.263 174.600 0.093 0.000 1.025 110 S CA 1.320 59.586 58.200 0.110 0.000 0.993 110 S CB -0.925 62.313 63.200 0.064 0.000 0.808 110 S HN 0.857 nan 8.310 nan 0.000 0.478 111 E N 0.212 120.402 120.200 -0.017 0.000 2.118 111 E HA -0.154 4.193 4.350 -0.004 0.000 0.195 111 E C 1.327 177.861 176.600 -0.109 0.000 0.992 111 E CA 1.440 57.747 56.400 -0.155 0.000 0.804 111 E CB -0.162 29.308 29.700 -0.384 0.000 0.741 111 E HN 0.699 nan 8.360 nan 0.000 0.458 112 F N -0.011 120.107 119.950 0.279 0.000 2.270 112 F HA -0.049 4.476 4.527 -0.004 0.000 0.295 112 F C 2.807 178.922 175.800 0.525 0.000 1.087 112 F CA 1.408 59.663 58.000 0.425 0.000 1.365 112 F CB -0.814 38.539 39.000 0.589 0.000 1.056 112 F HN 0.084 nan 8.300 nan 0.000 0.506 113 T N -2.585 112.337 114.554 0.613 0.000 2.915 113 T HA -0.147 4.200 4.350 -0.004 0.000 0.269 113 T C 1.810 176.804 174.700 0.489 0.000 1.071 113 T CA 0.924 63.355 62.100 0.551 0.000 1.132 113 T CB -0.215 68.876 68.868 0.373 0.000 0.878 113 T HN 0.109 nan 8.240 nan 0.000 0.479 114 Q N 1.323 121.303 119.800 0.300 0.000 2.123 114 Q HA 0.058 4.396 4.340 -0.004 0.000 0.199 114 Q C 0.667 176.734 176.000 0.111 0.000 0.966 114 Q CA 1.047 56.952 55.803 0.171 0.000 0.845 114 Q CB -0.572 28.225 28.738 0.099 0.000 0.907 114 Q HN 0.627 nan 8.270 nan 0.000 0.439 115 D N 0.725 121.212 120.400 0.145 0.000 2.435 115 D HA 0.001 4.639 4.640 -0.004 0.000 0.230 115 D C 0.861 177.108 176.300 -0.089 0.000 1.215 115 D CA 0.138 54.167 54.000 0.047 0.000 0.947 115 D CB 0.611 41.463 40.800 0.087 0.000 1.048 115 D HN 0.122 nan 8.370 nan 0.000 0.512 116 T N 0.628 114.991 114.554 -0.318 0.000 2.946 116 T HA -0.178 4.169 4.350 -0.004 0.000 0.271 116 T C 1.742 176.161 174.700 -0.468 0.000 1.104 116 T CA 0.887 62.558 62.100 -0.715 0.000 1.114 116 T CB -0.108 68.496 68.868 -0.439 0.000 0.867 116 T HN 0.289 nan 8.240 nan 0.000 0.513 117 A N 1.592 124.280 122.820 -0.221 0.000 2.067 117 A HA 0.138 4.455 4.320 -0.004 0.000 0.217 117 A C 1.438 178.975 177.584 -0.079 0.000 1.156 117 A CA 0.240 52.197 52.037 -0.132 0.000 0.683 117 A CB -0.367 18.579 19.000 -0.090 0.000 0.808 117 A HN 0.503 nan 8.150 nan 0.000 0.455 118 N N 1.214 119.900 118.700 -0.024 0.000 2.406 118 N HA 0.102 4.839 4.740 -0.004 0.000 0.251 118 N C -1.141 174.400 175.510 0.052 0.000 1.069 118 N CA -0.080 53.004 53.050 0.057 0.000 0.947 118 N CB 0.778 39.377 38.487 0.185 0.000 1.111 118 N HN 0.133 nan 8.380 nan 0.000 0.497 119 D N 2.580 122.969 120.400 -0.018 0.000 2.462 119 D HA 0.287 4.925 4.640 -0.004 0.000 0.221 119 D C 0.758 177.087 176.300 0.048 0.000 1.173 119 D CA 0.081 54.062 54.000 -0.031 0.000 0.831 119 D CB 0.448 41.248 40.800 0.000 0.000 1.001 119 D HN 0.745 nan 8.370 nan 0.000 0.499 120 G N 0.004 108.673 108.800 -0.219 0.000 2.359 120 G HA2 0.197 4.154 3.960 -0.004 0.000 0.303 120 G HA3 0.197 4.154 3.960 -0.004 0.000 0.303 120 G C -2.039 172.389 174.900 -0.786 0.000 1.293 120 G CA -1.000 43.556 45.100 -0.905 0.000 0.964 120 G HN 0.020 nan 8.290 nan 0.000 0.531 121 L N -0.530 120.045 121.223 -1.080 0.000 2.354 121 L HA 0.861 5.199 4.340 -0.004 0.000 0.264 121 L C -0.275 176.347 176.870 -0.412 0.000 1.008 121 L CA -0.780 53.729 54.840 -0.552 0.000 0.819 121 L CB 1.994 43.812 42.059 -0.401 0.000 1.339 121 L HN 0.742 nan 8.230 nan 0.000 0.420 122 L N 1.218 122.262 121.223 -0.298 0.000 2.345 122 L HA 0.739 5.077 4.340 -0.004 0.000 0.274 122 L C 0.131 176.808 176.870 -0.322 0.000 0.999 122 L CA -0.322 54.278 54.840 -0.401 0.000 0.849 122 L CB 1.240 42.863 42.059 -0.728 0.000 1.220 122 L HN 0.689 nan 8.230 nan 0.000 0.422 123 G N 4.707 113.400 108.800 -0.177 0.000 2.380 123 G HA2 0.390 4.348 3.960 -0.004 0.000 0.262 123 G HA3 0.390 4.348 3.960 -0.004 0.000 0.262 123 G C 0.143 174.978 174.900 -0.109 0.000 1.243 123 G CA -0.360 44.703 45.100 -0.063 0.000 0.865 123 G HN 0.728 nan 8.290 nan 0.000 0.513 124 L N 1.802 122.979 121.223 -0.077 0.000 3.069 124 L HA 0.314 4.652 4.340 -0.004 0.000 0.271 124 L C 1.553 178.529 176.870 0.177 0.000 1.201 124 L CA -0.283 54.484 54.840 -0.122 0.000 1.015 124 L CB 0.151 41.928 42.059 -0.469 0.000 1.371 124 L HN 0.612 nan 8.230 nan 0.000 0.574 125 A N -0.175 122.775 122.820 0.217 0.000 2.250 125 A HA 0.541 4.859 4.320 -0.004 0.000 0.283 125 A C -0.425 177.152 177.584 -0.011 0.000 1.206 125 A CA -0.241 51.953 52.037 0.260 0.000 0.840 125 A CB 0.083 19.293 19.000 0.349 0.000 1.220 125 A HN 0.062 nan 8.150 nan 0.000 0.505 126 F N 0.079 120.027 119.950 -0.002 0.000 2.443 126 F HA 0.202 4.726 4.527 -0.004 0.000 0.353 126 F C 1.784 177.570 175.800 -0.024 0.000 1.101 126 F CA 0.573 58.544 58.000 -0.048 0.000 1.226 126 F CB 0.840 39.732 39.000 -0.180 0.000 1.140 126 F HN 0.466 nan 8.300 nan 0.000 0.557 127 S N 0.476 116.256 115.700 0.133 0.000 2.462 127 S HA -0.214 4.253 4.470 -0.004 0.000 0.243 127 S C 2.176 176.807 174.600 0.051 0.000 1.003 127 S CA 1.254 59.496 58.200 0.070 0.000 0.970 127 S CB -0.515 62.709 63.200 0.041 0.000 0.762 127 S HN 0.787 nan 8.310 nan 0.000 0.510 128 S N 2.157 117.892 115.700 0.058 0.000 2.465 128 S HA -0.079 4.388 4.470 -0.004 0.000 0.241 128 S C 1.433 176.025 174.600 -0.013 0.000 1.000 128 S CA 1.013 59.217 58.200 0.005 0.000 0.964 128 S CB -0.844 62.338 63.200 -0.031 0.000 0.763 128 S HN 0.813 nan 8.310 nan 0.000 0.512 129 I N -1.224 119.341 120.570 -0.008 0.000 3.941 129 I HA 0.326 4.494 4.170 -0.004 0.000 0.335 129 I C 0.309 176.442 176.117 0.027 0.000 1.402 129 I CA -0.760 60.529 61.300 -0.018 0.000 1.112 129 I CB -0.341 37.608 38.000 -0.084 0.000 1.043 129 I HN 0.080 nan 8.210 nan 0.000 0.395 130 N N 2.894 121.616 118.700 0.035 0.000 2.454 130 N HA -0.065 4.672 4.740 -0.004 0.000 0.254 130 N C 1.013 176.555 175.510 0.053 0.000 1.228 130 N CA 1.165 54.243 53.050 0.046 0.000 0.900 130 N CB 1.164 39.670 38.487 0.031 0.000 1.089 130 N HN 0.393 nan 8.380 nan 0.000 0.449 131 T N -0.363 114.239 114.554 0.079 0.000 3.122 131 T HA 0.108 4.455 4.350 -0.004 0.000 0.250 131 T C 0.756 175.531 174.700 0.125 0.000 1.067 131 T CA -0.361 61.798 62.100 0.099 0.000 0.966 131 T CB -0.222 68.724 68.868 0.130 0.000 1.002 131 T HN 0.163 nan 8.240 nan 0.000 0.542 132 V N 2.335 122.316 119.914 0.112 0.000 2.673 132 V HA 0.206 4.323 4.120 -0.004 0.000 0.303 132 V C 0.164 176.308 176.094 0.084 0.000 1.046 132 V CA 0.103 62.478 62.300 0.125 0.000 1.126 132 V CB 0.693 32.566 31.823 0.084 0.000 0.934 132 V HN 0.570 nan 8.190 nan 0.000 0.487 133 Q N 5.988 125.838 119.800 0.084 0.000 2.413 133 Q HA 0.379 4.717 4.340 -0.004 0.000 0.276 133 Q C -1.869 174.155 176.000 0.040 0.000 1.099 133 Q CA -1.744 54.088 55.803 0.048 0.000 0.814 133 Q CB 2.575 31.334 28.738 0.035 0.000 1.379 133 Q HN 0.421 nan 8.270 nan 0.000 0.436 134 P HA -0.042 nan 4.420 nan 0.000 0.231 134 P C -0.157 177.154 177.300 0.019 0.000 1.168 134 P CA 0.692 63.802 63.100 0.018 0.000 0.779 134 P CB 0.437 32.143 31.700 0.010 0.000 0.844 135 T N 2.306 116.873 114.554 0.022 0.000 2.758 135 T HA 0.431 4.779 4.350 -0.004 0.000 0.285 135 T C -2.677 172.038 174.700 0.026 0.000 0.981 135 T CA -1.734 60.378 62.100 0.020 0.000 0.965 135 T CB 1.372 70.250 68.868 0.017 0.000 0.927 135 T HN -0.086 nan 8.240 nan 0.000 0.448 136 P HA 0.200 nan 4.420 nan 0.000 0.271 136 P C -0.231 177.080 177.300 0.019 0.000 1.216 136 P CA -0.472 62.643 63.100 0.025 0.000 0.776 136 P CB 0.574 32.286 31.700 0.019 0.000 0.881 137 Q N 1.684 121.494 119.800 0.018 0.000 2.195 137 Q HA 0.393 4.731 4.340 -0.004 0.000 0.250 137 Q C -0.079 175.919 176.000 -0.002 0.000 0.988 137 Q CA -0.673 55.135 55.803 0.009 0.000 0.911 137 Q CB 1.482 30.225 28.738 0.009 0.000 1.258 137 Q HN 0.370 nan 8.270 nan 0.000 0.475 138 K N 0.923 121.312 120.400 -0.018 0.000 2.098 138 K HA 0.336 4.653 4.320 -0.004 0.000 0.258 138 K C 0.236 176.806 176.600 -0.050 0.000 0.973 138 K CA -0.391 55.871 56.287 -0.041 0.000 0.898 138 K CB 0.888 33.339 32.500 -0.082 0.000 1.057 138 K HN 0.707 nan 8.250 nan 0.000 0.447 139 T N -1.357 113.174 114.554 -0.038 0.000 2.813 139 T HA 0.020 4.367 4.350 -0.004 0.000 0.297 139 T C 1.115 175.788 174.700 -0.045 0.000 1.036 139 T CA -0.474 61.616 62.100 -0.018 0.000 1.044 139 T CB 0.266 69.148 68.868 0.022 0.000 0.993 139 T HN 0.515 nan 8.240 nan 0.000 0.535 140 F N 1.050 120.901 119.950 -0.165 0.000 2.126 140 F HA -0.034 4.491 4.527 -0.004 0.000 0.299 140 F C 1.766 177.475 175.800 -0.151 0.000 1.096 140 F CA 1.217 59.097 58.000 -0.200 0.000 1.255 140 F CB -0.604 38.252 39.000 -0.240 0.000 0.997 140 F HN 0.658 nan 8.300 nan 0.000 0.479 141 F N 1.435 121.261 119.950 -0.206 0.000 2.102 141 F HA -0.186 4.339 4.527 -0.004 0.000 0.298 141 F C 2.288 177.962 175.800 -0.210 0.000 1.105 141 F CA 2.083 59.962 58.000 -0.202 0.000 1.239 141 F CB -0.917 38.035 39.000 -0.081 0.000 0.991 141 F HN -0.054 nan 8.300 nan 0.000 0.474 142 D N -0.025 120.203 120.400 -0.287 0.000 2.178 142 D HA -0.179 4.459 4.640 -0.004 0.000 0.201 142 D C 1.832 177.871 176.300 -0.434 0.000 0.980 142 D CA 1.277 55.065 54.000 -0.354 0.000 0.842 142 D CB -0.500 40.209 40.800 -0.153 0.000 0.948 142 D HN 0.494 nan 8.370 nan 0.000 0.472 143 N N -0.407 117.964 118.700 -0.547 0.000 2.270 143 N HA -0.101 4.636 4.740 -0.004 0.000 0.181 143 N C 1.828 176.892 175.510 -0.743 0.000 1.016 143 N CA 0.821 53.391 53.050 -0.800 0.000 0.870 143 N CB 0.515 38.178 38.487 -1.372 0.000 0.979 143 N HN 0.091 nan 8.380 nan 0.000 0.431 144 V N -0.833 118.663 119.914 -0.696 0.000 3.565 144 V HA 0.095 4.212 4.120 -0.004 0.000 0.260 144 V C 1.899 177.787 176.094 -0.344 0.000 1.231 144 V CA 0.271 62.279 62.300 -0.487 0.000 1.100 144 V CB -0.151 31.311 31.823 -0.601 0.000 0.807 144 V HN 0.197 nan 8.190 nan 0.000 0.454 145 K N 3.086 123.193 120.400 -0.487 0.000 2.173 145 K HA -0.220 4.098 4.320 -0.004 0.000 0.207 145 K C 2.063 178.549 176.600 -0.189 0.000 1.046 145 K CA 2.333 58.370 56.287 -0.418 0.000 0.929 145 K CB -0.939 31.105 32.500 -0.760 0.000 0.720 145 K HN 0.661 nan 8.250 nan 0.000 0.453 146 S N 0.810 116.405 115.700 -0.175 0.000 2.447 146 S HA -0.098 4.369 4.470 -0.004 0.000 0.233 146 S C 1.973 176.544 174.600 -0.048 0.000 1.006 146 S CA 0.913 59.059 58.200 -0.090 0.000 0.957 146 S CB -0.264 62.888 63.200 -0.081 0.000 0.773 146 S HN 0.532 nan 8.310 nan 0.000 0.507 147 S N 0.567 116.235 115.700 -0.053 0.000 2.535 147 S HA 0.377 4.845 4.470 -0.004 0.000 0.214 147 S C 0.486 175.094 174.600 0.014 0.000 0.980 147 S CA -0.661 57.530 58.200 -0.015 0.000 0.907 147 S CB -0.532 62.660 63.200 -0.013 0.000 0.790 147 S HN 0.464 nan 8.310 nan 0.000 0.510 148 L N 1.554 122.793 121.223 0.027 0.000 2.418 148 L HA 0.364 4.702 4.340 -0.004 0.000 0.265 148 L C 1.883 178.809 176.870 0.093 0.000 1.143 148 L CA -0.334 54.562 54.840 0.093 0.000 0.809 148 L CB 0.876 43.034 42.059 0.165 0.000 1.124 148 L HN 0.215 nan 8.230 nan 0.000 0.456 149 S N 0.827 116.596 115.700 0.115 0.000 2.370 149 S HA -0.097 4.371 4.470 -0.004 0.000 0.226 149 S C 0.499 175.165 174.600 0.110 0.000 1.033 149 S CA 1.279 59.539 58.200 0.099 0.000 1.011 149 S CB 0.029 63.292 63.200 0.105 0.000 0.852 149 S HN 0.682 nan 8.310 nan 0.000 0.457 150 E N 0.601 120.892 120.200 0.152 0.000 2.314 150 E HA 0.304 4.652 4.350 -0.004 0.000 0.272 150 E C -2.801 173.916 176.600 0.195 0.000 0.884 150 E CA -2.374 54.116 56.400 0.149 0.000 0.753 150 E CB 2.092 31.884 29.700 0.154 0.000 1.213 150 E HN 0.092 nan 8.360 nan 0.000 0.432 151 P HA 0.107 nan 4.420 nan 0.000 0.230 151 P C -0.635 176.951 177.300 0.477 0.000 1.791 151 P CA 0.414 63.657 63.100 0.238 0.000 1.020 151 P CB -0.733 31.045 31.700 0.131 0.000 1.977 152 I N -1.060 119.813 120.570 0.505 0.000 3.102 152 I HA 0.775 4.943 4.170 -0.004 0.000 0.310 152 I C -1.550 174.721 176.117 0.257 0.000 1.246 152 I CA -1.911 59.590 61.300 0.335 0.000 0.979 152 I CB 2.453 40.515 38.000 0.103 0.000 1.267 152 I HN -0.092 nan 8.210 nan 0.000 0.451 153 F N 1.731 121.522 119.950 -0.265 0.000 2.591 153 F HA 0.982 5.507 4.527 -0.004 0.000 0.309 153 F C -0.876 174.661 175.800 -0.438 0.000 1.098 153 F CA -0.830 56.869 58.000 -0.502 0.000 0.937 153 F CB 1.316 39.730 39.000 -0.976 0.000 1.250 153 F HN 0.796 nan 8.300 nan 0.000 0.447 154 A N 2.292 124.888 122.820 -0.373 0.000 2.423 154 A HA 0.893 5.210 4.320 -0.004 0.000 0.304 154 A C -1.793 175.479 177.584 -0.519 0.000 1.104 154 A CA -0.952 50.738 52.037 -0.578 0.000 0.757 154 A CB 1.955 20.492 19.000 -0.772 0.000 1.313 154 A HN 1.495 nan 8.150 nan 0.000 0.423 155 V N 0.125 119.637 119.914 -0.671 0.000 2.841 155 V HA 0.798 4.915 4.120 -0.004 0.000 0.310 155 V C -0.617 175.136 176.094 -0.569 0.000 1.090 155 V CA 0.166 62.059 62.300 -0.678 0.000 0.930 155 V CB 1.906 33.297 31.823 -0.720 0.000 1.014 155 V HN 1.851 nan 8.190 nan 0.000 0.425 156 A N 7.439 130.021 122.820 -0.397 0.000 2.763 156 A HA 0.677 4.995 4.320 -0.004 0.000 0.325 156 A C -0.808 176.642 177.584 -0.223 0.000 1.209 156 A CA -0.443 51.500 52.037 -0.157 0.000 0.764 156 A CB 0.202 19.265 19.000 0.106 0.000 1.120 156 A HN 0.813 nan 8.150 nan 0.000 0.463 157 L N 2.126 123.160 121.223 -0.314 0.000 2.371 157 L HA 0.419 4.757 4.340 -0.004 0.000 0.272 157 L C 0.086 176.869 176.870 -0.144 0.000 1.124 157 L CA -0.394 54.206 54.840 -0.400 0.000 0.816 157 L CB 0.926 42.528 42.059 -0.762 0.000 1.129 157 L HN 0.452 nan 8.230 nan 0.000 0.448 158 K N 1.157 121.573 120.400 0.027 0.000 2.340 158 K HA 0.323 4.641 4.320 -0.004 0.000 0.244 158 K C -0.741 175.974 176.600 0.191 0.000 0.973 158 K CA -0.695 55.655 56.287 0.104 0.000 0.828 158 K CB 1.822 34.376 32.500 0.090 0.000 1.226 158 K HN 0.560 nan 8.250 nan 0.000 0.437 159 H N 2.238 121.301 119.070 -0.011 0.000 2.800 159 H HA 0.009 4.563 4.556 -0.004 0.000 0.291 159 H C 0.057 175.386 175.328 0.002 0.000 1.076 159 H CA 0.294 56.295 56.048 -0.078 0.000 1.452 159 H CB 0.363 29.951 29.762 -0.290 0.000 1.461 159 H HN 0.632 nan 8.280 nan 0.000 0.488 160 N N 3.094 121.620 118.700 -0.291 0.000 2.716 160 N HA -0.242 4.495 4.740 -0.004 0.000 0.250 160 N C -1.911 173.493 175.510 -0.177 0.000 1.033 160 N CA 1.117 53.976 53.050 -0.318 0.000 0.727 160 N CB -1.026 37.130 38.487 -0.551 0.000 0.950 160 N HN 0.855 nan 8.380 nan 0.000 0.541 161 A N -1.068 121.711 122.820 -0.069 0.000 2.608 161 A HA 0.694 5.011 4.320 -0.004 0.000 0.292 161 A C -2.963 174.636 177.584 0.026 0.000 1.066 161 A CA -1.095 50.928 52.037 -0.023 0.000 0.676 161 A CB 1.120 20.116 19.000 -0.007 0.000 1.277 161 A HN 0.094 nan 8.150 nan 0.000 0.413 162 P HA 0.433 nan 4.420 nan 0.000 0.268 162 P C 0.344 177.672 177.300 0.046 0.000 1.205 162 P CA 0.562 63.682 63.100 0.035 0.000 0.771 162 P CB 1.152 32.864 31.700 0.019 0.000 0.858 163 G N 0.762 109.593 108.800 0.050 0.000 3.211 163 G HA2 0.666 4.624 3.960 -0.004 0.000 0.262 163 G HA3 0.666 4.624 3.960 -0.004 0.000 0.262 163 G C -1.460 173.435 174.900 -0.008 0.000 1.352 163 G CA -0.639 44.467 45.100 0.010 0.000 1.004 163 G HN 0.535 nan 8.290 nan 0.000 0.559 164 V N -1.475 118.398 119.914 -0.069 0.000 3.147 164 V HA 0.727 4.844 4.120 -0.004 0.000 0.306 164 V C -2.073 173.918 176.094 -0.171 0.000 1.209 164 V CA -0.926 61.354 62.300 -0.033 0.000 1.023 164 V CB 2.195 34.045 31.823 0.046 0.000 1.059 164 V HN 0.659 nan 8.190 nan 0.000 0.435 165 Y N 2.701 122.999 120.300 -0.004 0.000 2.331 165 Y HA 0.609 5.157 4.550 -0.004 0.000 0.334 165 Y C -0.181 175.732 175.900 0.021 0.000 0.960 165 Y CA -0.662 57.413 58.100 -0.041 0.000 1.130 165 Y CB 1.727 40.213 38.460 0.044 0.000 1.164 165 Y HN 0.601 nan 8.280 nan 0.000 0.458 166 D N 3.921 124.323 120.400 0.002 0.000 2.192 166 D HA 0.335 4.972 4.640 -0.004 0.000 0.246 166 D C -1.161 175.116 176.300 -0.039 0.000 1.042 166 D CA -0.138 53.872 54.000 0.017 0.000 0.847 166 D CB 1.476 42.106 40.800 -0.284 0.000 1.186 166 D HN 0.238 nan 8.370 nan 0.000 0.461 167 F N -0.016 120.128 119.950 0.323 0.000 2.449 167 F HA 0.437 4.961 4.527 -0.004 0.000 0.342 167 F C 1.316 177.371 175.800 0.425 0.000 1.127 167 F CA -0.470 57.748 58.000 0.364 0.000 0.975 167 F CB 2.174 41.382 39.000 0.345 0.000 1.146 167 F HN 0.560 nan 8.300 nan 0.000 0.444 168 G N 2.490 111.600 108.800 0.517 0.000 2.176 168 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.253 168 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.253 168 G C -0.565 174.613 174.900 0.463 0.000 0.979 168 G CA 0.419 45.782 45.100 0.439 0.000 0.641 168 G HN 1.202 nan 8.290 nan 0.000 0.530 169 Y N -1.607 118.800 120.300 0.180 0.000 2.741 169 Y HA 0.668 5.215 4.550 -0.004 0.000 0.339 169 Y C -0.404 175.595 175.900 0.164 0.000 1.226 169 Y CA -1.030 57.161 58.100 0.152 0.000 1.072 169 Y CB 0.369 38.916 38.460 0.144 0.000 1.331 169 Y HN 0.764 nan 8.280 nan 0.000 0.453 170 T N -0.017 114.547 114.554 0.017 0.000 2.797 170 T HA 0.378 4.726 4.350 -0.004 0.000 0.279 170 T C -1.203 173.524 174.700 0.046 0.000 0.991 170 T CA -0.612 61.499 62.100 0.018 0.000 0.979 170 T CB 1.635 70.608 68.868 0.176 0.000 0.943 170 T HN 0.714 nan 8.240 nan 0.000 0.444 171 D N 2.436 122.822 120.400 -0.023 0.000 2.428 171 D HA 0.173 4.811 4.640 -0.004 0.000 0.221 171 D C 1.493 177.737 176.300 -0.094 0.000 1.123 171 D CA -0.418 53.588 54.000 0.010 0.000 0.869 171 D CB 1.102 41.889 40.800 -0.021 0.000 1.032 171 D HN 0.650 nan 8.370 nan 0.000 0.506 172 S N 1.606 117.238 115.700 -0.114 0.000 2.493 172 S HA -0.192 4.276 4.470 -0.004 0.000 0.243 172 S C 1.611 175.894 174.600 -0.528 0.000 0.991 172 S CA 1.038 58.939 58.200 -0.498 0.000 0.957 172 S CB -0.272 62.757 63.200 -0.286 0.000 0.756 172 S HN 0.369 nan 8.310 nan 0.000 0.521 173 S N 0.269 115.798 115.700 -0.284 0.000 2.593 173 S HA 0.279 4.747 4.470 -0.004 0.000 0.217 173 S C 1.335 175.801 174.600 -0.224 0.000 0.966 173 S CA -0.455 57.615 58.200 -0.217 0.000 0.914 173 S CB -0.022 63.118 63.200 -0.101 0.000 0.776 173 S HN 0.300 nan 8.310 nan 0.000 0.523 174 K N 0.737 120.950 120.400 -0.312 0.000 2.353 174 K HA 0.268 4.585 4.320 -0.004 0.000 0.195 174 K C -0.289 176.145 176.600 -0.276 0.000 1.031 174 K CA 0.136 56.259 56.287 -0.274 0.000 1.079 174 K CB 0.162 32.477 32.500 -0.307 0.000 0.857 174 K HN 0.776 nan 8.250 nan 0.000 0.535 175 Y N -1.626 118.413 120.300 -0.435 0.000 2.625 175 Y HA 0.551 5.098 4.550 -0.004 0.000 0.338 175 Y C -0.453 175.335 175.900 -0.188 0.000 1.123 175 Y CA -1.549 56.363 58.100 -0.313 0.000 1.046 175 Y CB 0.790 38.999 38.460 -0.417 0.000 1.299 175 Y HN -0.100 nan 8.280 nan 0.000 0.464 176 T N -0.636 113.921 114.554 0.004 0.000 2.912 176 T HA 0.788 5.136 4.350 -0.004 0.000 0.288 176 T C 0.453 175.200 174.700 0.078 0.000 1.030 176 T CA -0.136 61.938 62.100 -0.043 0.000 1.020 176 T CB 1.060 69.919 68.868 -0.015 0.000 1.056 176 T HN 2.281 nan 8.240 nan 0.000 0.480 177 G N 1.770 110.588 108.800 0.030 0.000 2.553 177 G HA2 0.042 3.999 3.960 -0.004 0.000 0.242 177 G HA3 0.042 3.999 3.960 -0.004 0.000 0.242 177 G C -0.031 174.942 174.900 0.122 0.000 1.277 177 G CA -0.068 45.072 45.100 0.066 0.000 0.910 177 G HN 2.064 nan 8.290 nan 0.000 0.576 178 S N -1.052 114.696 115.700 0.079 0.000 2.664 178 S HA 0.793 5.260 4.470 -0.004 0.000 0.304 178 S C 0.045 174.588 174.600 -0.096 0.000 1.099 178 S CA -0.701 57.541 58.200 0.069 0.000 1.003 178 S CB 1.946 65.172 63.200 0.042 0.000 1.092 178 S HN 0.951 nan 8.310 nan 0.000 0.525 179 I N 1.703 122.165 120.570 -0.179 0.000 2.395 179 I HA 0.259 4.427 4.170 -0.004 0.000 0.289 179 I C -0.048 175.810 176.117 -0.431 0.000 1.023 179 I CA -0.161 60.865 61.300 -0.457 0.000 1.350 179 I CB 1.318 38.961 38.000 -0.595 0.000 1.409 179 I HN 0.606 nan 8.210 nan 0.000 0.507 180 T N 5.662 119.908 114.554 -0.512 0.000 2.771 180 T HA 0.454 4.801 4.350 -0.004 0.000 0.281 180 T C -0.654 173.836 174.700 -0.349 0.000 0.982 180 T CA -0.325 61.602 62.100 -0.288 0.000 0.978 180 T CB 0.458 69.227 68.868 -0.164 0.000 0.930 180 T HN 0.160 nan 8.240 nan 0.000 0.447 181 Y N 1.136 121.411 120.300 -0.042 0.000 2.453 181 Y HA 0.649 5.196 4.550 -0.004 0.000 0.326 181 Y C 0.955 176.865 175.900 0.017 0.000 1.186 181 Y CA -0.580 57.498 58.100 -0.036 0.000 1.200 181 Y CB 1.976 40.403 38.460 -0.055 0.000 1.247 181 Y HN 0.505 nan 8.280 nan 0.000 0.482 182 T N 1.287 115.959 114.554 0.196 0.000 2.916 182 T HA 0.279 4.627 4.350 -0.004 0.000 0.305 182 T C -1.375 173.420 174.700 0.159 0.000 1.119 182 T CA -0.952 61.243 62.100 0.158 0.000 1.008 182 T CB 0.689 69.649 68.868 0.153 0.000 1.129 182 T HN 0.496 nan 8.240 nan 0.000 0.480 183 D N 1.855 122.340 120.400 0.142 0.000 2.399 183 D HA 0.317 4.954 4.640 -0.004 0.000 0.241 183 D C -0.092 176.310 176.300 0.169 0.000 1.133 183 D CA 0.149 54.226 54.000 0.129 0.000 0.890 183 D CB 1.143 41.998 40.800 0.091 0.000 1.201 183 D HN 0.234 nan 8.370 nan 0.000 0.432 184 V N 1.765 121.774 119.914 0.159 0.000 2.513 184 V HA 0.141 4.258 4.120 -0.004 0.000 0.299 184 V C -0.182 175.958 176.094 0.077 0.000 1.035 184 V CA -0.710 61.705 62.300 0.192 0.000 0.889 184 V CB 1.966 33.960 31.823 0.285 0.000 0.988 184 V HN 0.439 nan 8.190 nan 0.000 0.440 185 D N 3.487 123.934 120.400 0.077 0.000 2.454 185 D HA 0.219 4.856 4.640 -0.004 0.000 0.225 185 D C 0.458 176.703 176.300 -0.093 0.000 1.081 185 D CA -0.491 53.499 54.000 -0.017 0.000 0.864 185 D CB 0.713 41.520 40.800 0.012 0.000 1.040 185 D HN 0.565 nan 8.370 nan 0.000 0.517 186 N N 1.806 120.335 118.700 -0.286 0.000 2.279 186 N HA -0.060 4.678 4.740 -0.004 0.000 0.226 186 N C 0.831 176.105 175.510 -0.394 0.000 1.126 186 N CA -0.153 52.581 53.050 -0.526 0.000 0.846 186 N CB 0.005 37.661 38.487 -1.385 0.000 1.050 186 N HN 0.209 nan 8.380 nan 0.000 0.502 187 S N -0.159 115.407 115.700 -0.223 0.000 2.419 187 S HA -0.121 4.346 4.470 -0.004 0.000 0.233 187 S C 1.237 175.745 174.600 -0.155 0.000 1.016 187 S CA 0.734 58.835 58.200 -0.166 0.000 0.974 187 S CB -0.160 62.981 63.200 -0.097 0.000 0.786 187 S HN 0.218 nan 8.310 nan 0.000 0.492 188 Q N 0.382 120.089 119.800 -0.155 0.000 2.198 188 Q HA 0.360 4.697 4.340 -0.004 0.000 0.209 188 Q C 1.319 177.037 176.000 -0.470 0.000 0.848 188 Q CA 0.547 56.235 55.803 -0.193 0.000 0.974 188 Q CB 0.335 29.054 28.738 -0.032 0.000 1.115 188 Q HN 0.745 nan 8.270 nan 0.000 0.494 189 G N 0.507 109.078 108.800 -0.382 0.000 2.176 189 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.253 189 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.253 189 G C -0.095 174.685 174.900 -0.200 0.000 0.979 189 G CA -0.022 44.870 45.100 -0.347 0.000 0.641 189 G HN 0.255 nan 8.290 nan 0.000 0.530 190 F N -1.368 118.663 119.950 0.135 0.000 2.518 190 F HA 0.748 5.273 4.527 -0.004 0.000 0.338 190 F C 0.299 176.253 175.800 0.258 0.000 1.065 190 F CA -1.875 56.266 58.000 0.235 0.000 1.012 190 F CB 0.526 39.627 39.000 0.168 0.000 1.297 190 F HN -0.017 nan 8.300 nan 0.000 0.489 191 W N 1.304 122.994 121.300 0.651 0.000 1.738 191 W HA 0.517 5.175 4.660 -0.004 0.000 0.399 191 W C 0.460 177.242 176.519 0.438 0.000 0.744 191 W CA -0.633 57.046 57.345 0.557 0.000 1.695 191 W CB 0.089 29.875 29.460 0.543 0.000 1.820 191 W HN 0.490 nan 8.180 nan 0.000 0.262 192 G N 1.950 111.023 108.800 0.455 0.000 2.420 192 G HA2 0.590 4.547 3.960 -0.004 0.000 0.284 192 G HA3 0.590 4.547 3.960 -0.004 0.000 0.284 192 G C -1.137 173.994 174.900 0.386 0.000 1.177 192 G CA -0.310 44.982 45.100 0.320 0.000 0.841 192 G HN 0.369 nan 8.290 nan 0.000 0.527 193 F N -1.044 118.972 119.950 0.111 0.000 2.745 193 F HA 0.803 5.328 4.527 -0.004 0.000 0.316 193 F C -0.711 175.113 175.800 0.042 0.000 1.155 193 F CA -1.244 56.800 58.000 0.074 0.000 0.937 193 F CB 1.484 40.530 39.000 0.078 0.000 1.361 193 F HN 0.435 nan 8.300 nan 0.000 0.472 194 T N 1.700 116.289 114.554 0.058 0.000 2.841 194 T HA 0.742 5.090 4.350 -0.004 0.000 0.285 194 T C -0.590 174.147 174.700 0.063 0.000 0.991 194 T CA -0.449 61.611 62.100 -0.066 0.000 0.966 194 T CB 1.371 70.248 68.868 0.016 0.000 0.962 194 T HN 0.928 nan 8.240 nan 0.000 0.438 195 A N 1.926 124.731 122.820 -0.024 0.000 2.327 195 A HA 0.486 4.804 4.320 -0.004 0.000 0.283 195 A C 0.898 178.518 177.584 0.061 0.000 1.127 195 A CA -0.556 51.517 52.037 0.060 0.000 0.810 195 A CB 0.289 19.317 19.000 0.046 0.000 1.066 195 A HN 0.818 nan 8.150 nan 0.000 0.492 196 D N 0.990 121.422 120.400 0.054 0.000 2.363 196 D HA 0.242 4.879 4.640 -0.004 0.000 0.220 196 D C 0.874 177.200 176.300 0.044 0.000 0.994 196 D CA 1.719 55.745 54.000 0.044 0.000 0.890 196 D CB 0.375 41.193 40.800 0.028 0.000 0.906 196 D HN 0.825 nan 8.370 nan 0.000 0.530 197 G N -0.280 108.560 108.800 0.067 0.000 2.320 197 G HA2 0.390 4.347 3.960 -0.004 0.000 0.296 197 G HA3 0.390 4.347 3.960 -0.004 0.000 0.296 197 G C -2.038 172.942 174.900 0.132 0.000 1.306 197 G CA -0.788 44.357 45.100 0.076 0.000 0.836 197 G HN 0.090 nan 8.290 nan 0.000 0.517 198 Y N -2.030 118.205 120.300 -0.107 0.000 2.638 198 Y HA 0.865 5.413 4.550 -0.003 0.000 0.335 198 Y C -0.596 175.154 175.900 -0.251 0.000 1.155 198 Y CA -1.431 56.529 58.100 -0.234 0.000 1.046 198 Y CB 1.350 39.676 38.460 -0.223 0.000 1.303 198 Y HN 0.716 nan 8.280 nan 0.000 0.460 199 S N 1.727 117.241 115.700 -0.309 0.000 2.571 199 S HA 0.619 5.086 4.470 -0.004 0.000 0.284 199 S C -1.181 173.322 174.600 -0.161 0.000 1.128 199 S CA -0.669 57.374 58.200 -0.261 0.000 0.970 199 S CB 1.138 64.208 63.200 -0.216 0.000 1.039 199 S HN 0.603 nan 8.310 nan 0.000 0.485 200 I N 3.476 124.045 120.570 -0.001 0.000 2.337 200 I HA 0.489 4.657 4.170 -0.004 0.000 0.285 200 I C 1.107 177.238 176.117 0.024 0.000 1.041 200 I CA -0.004 61.384 61.300 0.146 0.000 1.199 200 I CB 0.249 38.364 38.000 0.192 0.000 1.370 200 I HN 0.974 nan 8.210 nan 0.000 0.470 201 G N 4.909 113.725 108.800 0.027 0.000 2.543 201 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.286 201 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.286 201 G C 0.644 175.514 174.900 -0.050 0.000 1.153 201 G CA 0.459 45.546 45.100 -0.022 0.000 0.968 201 G HN 0.472 nan 8.290 nan 0.000 0.544 202 S N 1.512 117.177 115.700 -0.059 0.000 2.540 202 S HA 0.278 4.745 4.470 -0.004 0.000 0.218 202 S C -0.163 174.387 174.600 -0.083 0.000 0.977 202 S CA 0.408 58.566 58.200 -0.070 0.000 0.918 202 S CB 0.288 63.453 63.200 -0.060 0.000 0.806 202 S HN 0.527 nan 8.310 nan 0.000 0.496 203 D N 3.322 123.672 120.400 -0.083 0.000 2.374 203 D HA 0.198 4.836 4.640 -0.004 0.000 0.240 203 D C 0.074 176.281 176.300 -0.155 0.000 1.229 203 D CA 0.120 54.061 54.000 -0.098 0.000 0.895 203 D CB 0.680 41.436 40.800 -0.074 0.000 1.046 203 D HN 0.253 nan 8.370 nan 0.000 0.498 204 S N 0.809 116.403 115.700 -0.176 0.000 2.554 204 S HA 0.601 5.069 4.470 -0.004 0.000 0.278 204 S C 0.096 174.507 174.600 -0.314 0.000 1.242 204 S CA -0.837 57.211 58.200 -0.253 0.000 1.051 204 S CB 1.943 65.029 63.200 -0.190 0.000 0.986 204 S HN 0.161 nan 8.310 nan 0.000 0.502 205 S N 0.800 116.194 115.700 -0.510 0.000 2.536 205 S HA 0.508 4.976 4.470 -0.004 0.000 0.298 205 S C 0.736 175.140 174.600 -0.327 0.000 1.083 205 S CA -0.320 57.583 58.200 -0.495 0.000 0.995 205 S CB 1.392 64.056 63.200 -0.892 0.000 1.058 205 S HN 1.014 nan 8.310 nan 0.000 0.488 206 S N 2.085 117.685 115.700 -0.167 0.000 2.593 206 S HA 0.132 4.599 4.470 -0.004 0.000 0.217 206 S C 0.202 174.796 174.600 -0.011 0.000 0.966 206 S CA -0.212 57.941 58.200 -0.077 0.000 0.914 206 S CB -0.448 62.721 63.200 -0.051 0.000 0.776 206 S HN 0.767 nan 8.310 nan 0.000 0.523 207 D N 2.517 122.929 120.400 0.020 0.000 2.455 207 D HA 0.257 4.894 4.640 -0.004 0.000 0.241 207 D C -0.050 176.360 176.300 0.184 0.000 1.138 207 D CA 0.421 54.505 54.000 0.141 0.000 0.877 207 D CB 1.036 42.010 40.800 0.289 0.000 1.187 207 D HN 0.203 nan 8.370 nan 0.000 0.451 208 S N 2.635 118.408 115.700 0.122 0.000 2.610 208 S HA 0.554 5.021 4.470 -0.004 0.000 0.273 208 S C -0.326 174.327 174.600 0.088 0.000 1.274 208 S CA -0.713 57.546 58.200 0.097 0.000 1.023 208 S CB 0.289 63.524 63.200 0.059 0.000 0.962 208 S HN 0.405 nan 8.310 nan 0.000 0.523 209 I N 2.923 123.533 120.570 0.067 0.000 2.478 209 I HA 0.282 4.449 4.170 -0.004 0.000 0.287 209 I C -0.572 175.535 176.117 -0.016 0.000 1.042 209 I CA -0.495 60.827 61.300 0.036 0.000 1.067 209 I CB 2.384 40.432 38.000 0.081 0.000 1.233 209 I HN 0.467 nan 8.210 nan 0.000 0.431 210 T N 4.324 118.864 114.554 -0.022 0.000 2.797 210 T HA 0.776 5.123 4.350 -0.004 0.000 0.279 210 T C 0.141 174.820 174.700 -0.035 0.000 0.991 210 T CA -0.551 61.506 62.100 -0.071 0.000 0.979 210 T CB 1.877 70.732 68.868 -0.021 0.000 0.943 210 T HN 0.933 nan 8.240 nan 0.000 0.444 211 G N 1.813 110.534 108.800 -0.132 0.000 2.570 211 G HA2 0.673 4.631 3.960 -0.004 0.000 0.310 211 G HA3 0.673 4.631 3.960 -0.004 0.000 0.310 211 G C -1.637 173.249 174.900 -0.022 0.000 1.266 211 G CA -0.834 44.275 45.100 0.016 0.000 0.825 211 G HN 0.916 nan 8.290 nan 0.000 0.483 212 I N -2.414 118.266 120.570 0.183 0.000 2.740 212 I HA 0.863 5.030 4.170 -0.004 0.000 0.303 212 I C 0.068 176.521 176.117 0.561 0.000 1.044 212 I CA -1.422 60.067 61.300 0.316 0.000 1.064 212 I CB 2.437 40.502 38.000 0.108 0.000 1.249 212 I HN 0.738 nan 8.210 nan 0.000 0.433 213 A N 3.026 126.239 122.820 0.656 0.000 2.279 213 A HA 0.460 4.778 4.320 -0.004 0.000 0.306 213 A C -0.864 177.042 177.584 0.536 0.000 1.300 213 A CA -0.104 52.299 52.037 0.610 0.000 0.925 213 A CB -0.050 19.200 19.000 0.417 0.000 1.152 213 A HN 0.727 nan 8.150 nan 0.000 0.544 214 D N 2.509 123.176 120.400 0.445 0.000 2.469 214 D HA 0.264 4.901 4.640 -0.004 0.000 0.251 214 D C 1.356 177.832 176.300 0.292 0.000 1.173 214 D CA 0.274 54.484 54.000 0.350 0.000 0.882 214 D CB 1.236 42.204 40.800 0.280 0.000 1.129 214 D HN 0.450 nan 8.370 nan 0.000 0.549 215 T N -0.063 114.645 114.554 0.257 0.000 3.007 215 T HA 0.003 4.351 4.350 -0.004 0.000 0.270 215 T C 1.687 176.518 174.700 0.219 0.000 1.107 215 T CA 0.767 62.991 62.100 0.207 0.000 1.118 215 T CB -0.008 68.980 68.868 0.200 0.000 0.889 215 T HN 0.326 nan 8.240 nan 0.000 0.506 216 G N 0.386 109.317 108.800 0.218 0.000 2.985 216 G HA2 0.265 4.222 3.960 -0.004 0.000 0.209 216 G HA3 0.265 4.222 3.960 -0.004 0.000 0.209 216 G C 0.234 175.241 174.900 0.179 0.000 1.165 216 G CA -0.142 45.078 45.100 0.199 0.000 0.776 216 G HN 0.495 nan 8.290 nan 0.000 0.541 217 T N 0.103 114.767 114.554 0.183 0.000 2.797 217 T HA 0.362 4.710 4.350 -0.004 0.000 0.279 217 T C 1.357 176.141 174.700 0.141 0.000 0.991 217 T CA -0.373 61.813 62.100 0.144 0.000 0.979 217 T CB 1.925 70.874 68.868 0.135 0.000 0.943 217 T HN -0.019 nan 8.240 nan 0.000 0.444 218 T N 3.338 117.950 114.554 0.096 0.000 2.701 218 T HA 0.071 4.419 4.350 -0.004 0.000 0.263 218 T C 1.019 175.722 174.700 0.005 0.000 1.040 218 T CA 1.111 63.255 62.100 0.074 0.000 1.147 218 T CB -0.145 68.722 68.868 -0.002 0.000 0.865 218 T HN 0.343 nan 8.240 nan 0.000 0.426 219 L N 0.239 121.421 121.223 -0.069 0.000 2.440 219 L HA 0.583 4.920 4.340 -0.004 0.000 0.262 219 L C -0.423 176.425 176.870 -0.038 0.000 1.072 219 L CA -1.219 53.561 54.840 -0.100 0.000 0.798 219 L CB 0.370 42.337 42.059 -0.153 0.000 1.307 219 L HN 0.079 nan 8.230 nan 0.000 0.475 220 L N 1.776 122.946 121.223 -0.087 0.000 2.277 220 L HA 0.442 4.780 4.340 -0.004 0.000 0.284 220 L C -0.932 175.786 176.870 -0.253 0.000 1.028 220 L CA 0.071 54.812 54.840 -0.165 0.000 0.835 220 L CB 0.434 42.382 42.059 -0.185 0.000 1.215 220 L HN 0.300 nan 8.230 nan 0.000 0.425 221 L N 6.775 127.845 121.223 -0.255 0.000 2.280 221 L HA 0.558 4.896 4.340 -0.004 0.000 0.287 221 L C -0.487 176.197 176.870 -0.309 0.000 1.023 221 L CA -0.308 54.395 54.840 -0.228 0.000 0.819 221 L CB 1.097 43.070 42.059 -0.144 0.000 1.212 221 L HN 0.588 nan 8.230 nan 0.000 0.420 222 L N 0.876 121.921 121.223 -0.296 0.000 2.230 222 L HA 0.558 4.896 4.340 -0.004 0.000 0.255 222 L C -0.522 176.229 176.870 -0.199 0.000 1.039 222 L CA -1.212 53.445 54.840 -0.305 0.000 0.846 222 L CB 1.336 43.150 42.059 -0.408 0.000 1.419 222 L HN 0.360 nan 8.230 nan 0.000 0.435 223 D N 0.530 120.824 120.400 -0.177 0.000 2.423 223 D HA -0.019 4.619 4.640 -0.004 0.000 0.238 223 D C 0.478 176.725 176.300 -0.088 0.000 1.142 223 D CA 0.114 54.046 54.000 -0.113 0.000 0.884 223 D CB 0.849 41.593 40.800 -0.093 0.000 1.199 223 D HN 0.432 nan 8.370 nan 0.000 0.438 224 D N 0.404 120.775 120.400 -0.047 0.000 2.158 224 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 224 D C 1.918 178.219 176.300 0.002 0.000 0.995 224 D CA 1.332 55.326 54.000 -0.008 0.000 0.846 224 D CB -0.080 40.717 40.800 -0.005 0.000 0.941 224 D HN 0.419 nan 8.370 nan 0.000 0.456 225 S N 0.335 116.030 115.700 -0.008 0.000 2.382 225 S HA -0.104 4.364 4.470 -0.004 0.000 0.228 225 S C 2.253 176.860 174.600 0.012 0.000 1.027 225 S CA 0.540 58.748 58.200 0.013 0.000 0.991 225 S CB -0.522 62.692 63.200 0.022 0.000 0.823 225 S HN 0.271 nan 8.310 nan 0.000 0.469 226 I N 1.248 121.789 120.570 -0.048 0.000 2.333 226 I HA -0.077 4.090 4.170 -0.004 0.000 0.246 226 I C 2.452 178.527 176.117 -0.071 0.000 1.106 226 I CA 0.728 61.978 61.300 -0.083 0.000 1.411 226 I CB -0.489 37.332 38.000 -0.298 0.000 1.082 226 I HN 0.196 nan 8.210 nan 0.000 0.420 227 V N 1.084 120.938 119.914 -0.100 0.000 2.255 227 V HA -0.316 3.802 4.120 -0.004 0.000 0.247 227 V C 2.103 178.168 176.094 -0.048 0.000 1.051 227 V CA 2.142 64.390 62.300 -0.087 0.000 1.018 227 V CB -0.709 31.120 31.823 0.011 0.000 0.641 227 V HN 0.383 nan 8.190 nan 0.000 0.445 228 D N 0.421 120.825 120.400 0.006 0.000 2.123 228 D HA -0.140 4.497 4.640 -0.004 0.000 0.196 228 D C 2.203 178.504 176.300 0.002 0.000 0.992 228 D CA 1.712 55.723 54.000 0.020 0.000 0.833 228 D CB -0.456 40.393 40.800 0.082 0.000 0.954 228 D HN 0.444 nan 8.370 nan 0.000 0.455 229 A N -0.156 122.677 122.820 0.022 0.000 1.933 229 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 229 A C 2.179 179.756 177.584 -0.012 0.000 1.175 229 A CA 1.263 53.320 52.037 0.034 0.000 0.628 229 A CB -0.973 18.088 19.000 0.102 0.000 0.814 229 A HN 0.352 nan 8.150 nan 0.000 0.444 230 Y N -0.922 119.275 120.300 -0.172 0.000 2.133 230 Y HA -0.235 4.313 4.550 -0.003 0.000 0.287 230 Y C 2.018 177.669 175.900 -0.414 0.000 1.134 230 Y CA 1.957 59.870 58.100 -0.312 0.000 1.133 230 Y CB -0.462 37.670 38.460 -0.547 0.000 0.987 230 Y HN 0.387 nan 8.280 nan 0.000 0.502 231 Y N 0.415 120.588 120.300 -0.212 0.000 2.571 231 Y HA -0.089 4.458 4.550 -0.004 0.000 0.294 231 Y C 2.105 177.876 175.900 -0.214 0.000 1.141 231 Y CA 0.930 58.851 58.100 -0.298 0.000 1.308 231 Y CB -0.169 38.005 38.460 -0.476 0.000 1.002 231 Y HN 0.243 nan 8.280 nan 0.000 0.551 232 E N -0.142 120.017 120.200 -0.068 0.000 2.274 232 E HA -0.154 4.194 4.350 -0.004 0.000 0.194 232 E C 1.442 177.991 176.600 -0.085 0.000 0.996 232 E CA 0.547 56.927 56.400 -0.033 0.000 0.840 232 E CB 0.071 29.759 29.700 -0.019 0.000 0.772 232 E HN 0.462 nan 8.360 nan 0.000 0.491 233 Q N -0.102 119.584 119.800 -0.192 0.000 2.360 233 Q HA 0.084 4.422 4.340 -0.004 0.000 0.202 233 Q C -0.227 175.633 176.000 -0.234 0.000 0.915 233 Q CA 0.227 55.901 55.803 -0.216 0.000 0.943 233 Q CB 1.176 29.739 28.738 -0.290 0.000 1.064 233 Q HN 0.038 nan 8.270 nan 0.000 0.511 234 V N 2.588 122.380 119.914 -0.202 0.000 2.275 234 V HA 0.196 4.314 4.120 -0.004 0.000 0.272 234 V C -0.332 175.749 176.094 -0.022 0.000 1.028 234 V CA -0.981 61.227 62.300 -0.154 0.000 0.810 234 V CB 0.742 32.460 31.823 -0.176 0.000 1.043 234 V HN 0.134 nan 8.190 nan 0.000 0.453 235 N N 3.429 122.120 118.700 -0.016 0.000 2.412 235 N HA 0.392 5.129 4.740 -0.004 0.000 0.258 235 N C 1.274 176.830 175.510 0.077 0.000 1.236 235 N CA 1.503 54.570 53.050 0.028 0.000 0.882 235 N CB 0.810 39.307 38.487 0.016 0.000 1.066 235 N HN 0.976 nan 8.380 nan 0.000 0.465 236 G N 0.120 108.975 108.800 0.092 0.000 2.217 236 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.246 236 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.246 236 G C 0.295 175.292 174.900 0.162 0.000 0.990 236 G CA 0.047 45.216 45.100 0.116 0.000 0.627 236 G HN 0.897 nan 8.290 nan 0.000 0.522 237 A N 0.110 123.051 122.820 0.201 0.000 2.462 237 A HA 0.774 5.092 4.320 -0.004 0.000 0.243 237 A C 0.742 178.466 177.584 0.234 0.000 1.076 237 A CA 1.296 53.492 52.037 0.265 0.000 0.773 237 A CB 0.456 19.638 19.000 0.304 0.000 1.010 237 A HN 2.173 nan 8.150 nan 0.000 0.493 238 S N 0.677 116.505 115.700 0.214 0.000 2.567 238 S HA 0.469 4.937 4.470 -0.004 0.000 0.270 238 S C -1.090 173.443 174.600 -0.113 0.000 1.152 238 S CA -0.683 57.593 58.200 0.127 0.000 0.835 238 S CB 0.468 63.704 63.200 0.059 0.000 1.115 238 S HN 1.030 nan 8.310 nan 0.000 0.459 239 Y N 2.094 122.114 120.300 -0.468 0.000 2.402 239 Y HA 0.472 5.019 4.550 -0.004 0.000 0.333 239 Y C -0.234 175.480 175.900 -0.310 0.000 1.076 239 Y CA 0.162 57.847 58.100 -0.691 0.000 1.299 239 Y CB 0.736 38.766 38.460 -0.717 0.000 1.197 239 Y HN 0.824 nan 8.280 nan 0.000 0.517 240 D N 3.972 123.848 120.400 -0.875 0.000 2.427 240 D HA 0.103 4.741 4.640 -0.004 0.000 0.226 240 D C 0.640 176.515 176.300 -0.709 0.000 1.076 240 D CA 0.041 53.711 54.000 -0.549 0.000 0.849 240 D CB 1.809 42.427 40.800 -0.304 0.000 1.052 240 D HN 0.683 nan 8.370 nan 0.000 0.515 241 S N 2.395 117.856 115.700 -0.397 0.000 2.382 241 S HA -0.180 4.287 4.470 -0.004 0.000 0.228 241 S C 1.929 176.456 174.600 -0.122 0.000 1.027 241 S CA 1.958 60.055 58.200 -0.171 0.000 0.991 241 S CB 0.019 63.232 63.200 0.021 0.000 0.823 241 S HN 0.605 nan 8.310 nan 0.000 0.469 242 S N 0.523 116.155 115.700 -0.114 0.000 2.368 242 S HA -0.039 4.428 4.470 -0.004 0.000 0.224 242 S C 1.793 176.348 174.600 -0.075 0.000 1.029 242 S CA 0.689 58.846 58.200 -0.073 0.000 0.988 242 S CB -0.480 62.684 63.200 -0.061 0.000 0.838 242 S HN 0.514 nan 8.310 nan 0.000 0.462 243 Q N 0.771 120.516 119.800 -0.092 0.000 2.398 243 Q HA 0.235 4.573 4.340 -0.004 0.000 0.204 243 Q C 1.378 177.385 176.000 0.011 0.000 0.932 243 Q CA 0.714 56.490 55.803 -0.046 0.000 0.916 243 Q CB -0.128 28.630 28.738 0.034 0.000 1.024 243 Q HN 0.845 nan 8.270 nan 0.000 0.504 244 G N 0.391 109.145 108.800 -0.076 0.000 2.212 244 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.255 244 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.255 244 G C 0.273 175.217 174.900 0.073 0.000 1.062 244 G CA 0.302 45.400 45.100 -0.003 0.000 0.815 244 G HN 0.681 nan 8.290 nan 0.000 0.497 245 G N -2.070 106.586 108.800 -0.240 0.000 2.349 245 G HA2 0.556 4.514 3.960 -0.004 0.000 0.294 245 G HA3 0.556 4.514 3.960 -0.004 0.000 0.294 245 G C -0.953 173.624 174.900 -0.538 0.000 1.380 245 G CA -0.781 44.183 45.100 -0.227 0.000 0.811 245 G HN 0.520 nan 8.290 nan 0.000 0.519 246 Y N -0.081 119.935 120.300 -0.473 0.000 2.359 246 Y HA 0.452 5.000 4.550 -0.004 0.000 0.330 246 Y C 1.138 176.692 175.900 -0.576 0.000 1.143 246 Y CA 0.439 58.207 58.100 -0.553 0.000 1.318 246 Y CB 1.455 39.289 38.460 -1.043 0.000 1.234 246 Y HN 0.553 nan 8.280 nan 0.000 0.522 247 V N 1.565 121.355 119.914 -0.206 0.000 3.141 247 V HA 0.881 4.998 4.120 -0.004 0.000 0.312 247 V C -1.153 174.915 176.094 -0.045 0.000 1.157 247 V CA -1.394 60.755 62.300 -0.251 0.000 1.041 247 V CB 2.275 33.986 31.823 -0.186 0.000 1.071 247 V HN 0.642 nan 8.190 nan 0.000 0.441 248 F N -2.085 117.883 119.950 0.029 0.000 2.741 248 F HA 0.900 5.426 4.527 -0.003 0.000 0.311 248 F C -3.258 172.582 175.800 0.066 0.000 1.149 248 F CA -2.608 55.428 58.000 0.060 0.000 0.930 248 F CB 0.814 39.878 39.000 0.107 0.000 1.312 248 F HN 0.348 nan 8.300 nan 0.000 0.450 249 P HA 0.111 nan 4.420 nan 0.000 0.262 249 P C 0.346 177.793 177.300 0.245 0.000 1.182 249 P CA 0.447 63.651 63.100 0.174 0.000 0.761 249 P CB 0.986 32.779 31.700 0.154 0.000 0.795 250 S N 1.537 117.313 115.700 0.128 0.000 2.440 250 S HA -0.138 4.330 4.470 -0.004 0.000 0.238 250 S C 1.654 176.360 174.600 0.176 0.000 1.010 250 S CA 1.686 59.974 58.200 0.146 0.000 0.972 250 S CB -0.590 62.652 63.200 0.070 0.000 0.774 250 S HN 0.648 nan 8.310 nan 0.000 0.501 251 S N 1.040 116.827 115.700 0.145 0.000 2.558 251 S HA 0.444 4.912 4.470 -0.004 0.000 0.217 251 S C 0.770 175.440 174.600 0.118 0.000 0.975 251 S CA 0.046 58.313 58.200 0.113 0.000 0.912 251 S CB -0.208 63.040 63.200 0.079 0.000 0.776 251 S HN 0.449 nan 8.310 nan 0.000 0.526 252 A N 1.911 124.832 122.820 0.168 0.000 2.483 252 A HA 0.490 4.808 4.320 -0.004 0.000 0.238 252 A C 0.461 178.075 177.584 0.051 0.000 1.070 252 A CA -0.082 52.023 52.037 0.113 0.000 0.770 252 A CB 0.047 19.140 19.000 0.155 0.000 1.008 252 A HN 0.407 nan 8.150 nan 0.000 0.497 253 S N 1.604 117.301 115.700 -0.005 0.000 2.489 253 S HA 0.502 4.969 4.470 -0.004 0.000 0.277 253 S C -0.389 174.153 174.600 -0.096 0.000 1.230 253 S CA -0.518 57.664 58.200 -0.030 0.000 1.053 253 S CB -0.481 62.701 63.200 -0.030 0.000 0.955 253 S HN 0.488 nan 8.310 nan 0.000 0.488 254 L N 7.591 128.767 121.223 -0.080 0.000 2.296 254 L HA 0.512 4.849 4.340 -0.004 0.000 0.286 254 L C -1.827 175.015 176.870 -0.047 0.000 1.023 254 L CA -2.005 52.770 54.840 -0.109 0.000 0.812 254 L CB 1.542 43.571 42.059 -0.049 0.000 1.223 254 L HN 0.538 nan 8.230 nan 0.000 0.421 255 P HA 0.157 nan 4.420 nan 0.000 0.276 255 P C -1.052 176.333 177.300 0.142 0.000 1.244 255 P CA -0.566 62.518 63.100 -0.026 0.000 0.801 255 P CB 1.042 32.664 31.700 -0.130 0.000 1.006 256 D N 0.571 121.032 120.400 0.102 0.000 2.382 256 D HA 0.214 4.851 4.640 -0.004 0.000 0.240 256 D C -0.597 175.850 176.300 0.245 0.000 1.146 256 D CA 0.523 54.601 54.000 0.131 0.000 0.897 256 D CB 0.120 40.943 40.800 0.038 0.000 1.197 256 D HN 0.272 nan 8.370 nan 0.000 0.432 257 F N 0.510 120.518 119.950 0.096 0.000 2.493 257 F HA 0.393 4.917 4.527 -0.004 0.000 0.329 257 F C -0.677 175.189 175.800 0.110 0.000 1.126 257 F CA -0.302 57.759 58.000 0.102 0.000 0.937 257 F CB 1.224 40.213 39.000 -0.018 0.000 1.146 257 F HN 0.072 nan 8.300 nan 0.000 0.442 258 S N 4.005 119.364 115.700 -0.568 0.000 2.568 258 S HA 0.787 5.254 4.470 -0.004 0.000 0.293 258 S C -1.111 173.250 174.600 -0.398 0.000 1.089 258 S CA -0.763 57.248 58.200 -0.315 0.000 0.945 258 S CB 2.030 65.105 63.200 -0.208 0.000 1.077 258 S HN 0.688 nan 8.310 nan 0.000 0.485 259 V N -0.404 119.452 119.914 -0.096 0.000 2.656 259 V HA 0.751 4.869 4.120 -0.004 0.000 0.307 259 V C -0.440 175.614 176.094 -0.067 0.000 1.051 259 V CA -0.582 61.705 62.300 -0.022 0.000 0.893 259 V CB 1.392 33.284 31.823 0.116 0.000 0.999 259 V HN 0.738 nan 8.190 nan 0.000 0.426 260 T N 6.149 120.669 114.554 -0.056 0.000 2.744 260 T HA 0.662 5.009 4.350 -0.004 0.000 0.291 260 T C -0.123 174.555 174.700 -0.037 0.000 0.957 260 T CA 0.131 62.186 62.100 -0.074 0.000 1.002 260 T CB 0.556 69.385 68.868 -0.064 0.000 0.919 260 T HN 0.646 nan 8.240 nan 0.000 0.468 261 I N 3.639 124.189 120.570 -0.034 0.000 2.464 261 I HA 0.452 4.619 4.170 -0.004 0.000 0.277 261 I C 1.117 177.268 176.117 0.056 0.000 1.040 261 I CA -0.314 60.983 61.300 -0.005 0.000 1.153 261 I CB 0.562 38.495 38.000 -0.112 0.000 1.274 261 I HN 0.928 nan 8.210 nan 0.000 0.469 262 G N 5.646 114.474 108.800 0.047 0.000 2.536 262 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.280 262 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.280 262 G C 0.475 175.403 174.900 0.047 0.000 1.152 262 G CA 0.469 45.602 45.100 0.055 0.000 0.970 262 G HN 0.715 nan 8.290 nan 0.000 0.549 263 D N -0.016 120.425 120.400 0.067 0.000 2.340 263 D HA 0.172 4.809 4.640 -0.004 0.000 0.217 263 D C 0.566 176.918 176.300 0.086 0.000 1.081 263 D CA 0.167 54.200 54.000 0.055 0.000 0.842 263 D CB 0.249 41.081 40.800 0.054 0.000 0.934 263 D HN 0.524 nan 8.370 nan 0.000 0.511 264 Y N 1.345 121.626 120.300 -0.032 0.000 2.361 264 Y HA 0.375 4.923 4.550 -0.003 0.000 0.332 264 Y C -0.567 175.299 175.900 -0.056 0.000 1.101 264 Y CA -0.466 57.609 58.100 -0.041 0.000 1.137 264 Y CB 1.799 40.231 38.460 -0.047 0.000 1.207 264 Y HN -0.319 nan 8.280 nan 0.000 0.463 265 T N 6.010 120.032 114.554 -0.886 0.000 2.788 265 T HA 0.583 4.931 4.350 -0.004 0.000 0.296 265 T C -0.651 173.442 174.700 -1.012 0.000 1.009 265 T CA -0.533 61.149 62.100 -0.696 0.000 0.949 265 T CB 0.583 69.222 68.868 -0.380 0.000 0.946 265 T HN 0.760 nan 8.240 nan 0.000 0.453 266 A N 3.678 126.142 122.820 -0.593 0.000 2.316 266 A HA 0.593 4.911 4.320 -0.004 0.000 0.311 266 A C 0.499 178.051 177.584 -0.053 0.000 1.339 266 A CA -0.520 51.376 52.037 -0.235 0.000 0.960 266 A CB 0.029 19.096 19.000 0.111 0.000 1.152 266 A HN 0.676 nan 8.150 nan 0.000 0.547 267 T N 2.318 116.827 114.554 -0.075 0.000 2.795 267 T HA 0.445 4.793 4.350 -0.004 0.000 0.282 267 T C -0.119 174.607 174.700 0.044 0.000 0.980 267 T CA -0.276 61.817 62.100 -0.012 0.000 1.012 267 T CB 1.263 70.095 68.868 -0.060 0.000 0.936 267 T HN 0.342 nan 8.240 nan 0.000 0.457 268 V N 6.666 126.665 119.914 0.142 0.000 2.364 268 V HA 0.289 4.406 4.120 -0.004 0.000 0.272 268 V C -2.172 173.961 176.094 0.065 0.000 1.036 268 V CA -2.189 60.214 62.300 0.170 0.000 0.880 268 V CB 0.907 32.935 31.823 0.342 0.000 0.991 268 V HN 0.699 nan 8.190 nan 0.000 0.460 269 P HA 0.102 nan 4.420 nan 0.000 0.268 269 P C 1.158 178.401 177.300 -0.096 0.000 1.204 269 P CA 0.223 63.194 63.100 -0.215 0.000 0.768 269 P CB 0.860 32.217 31.700 -0.572 0.000 0.842 270 G N 3.351 112.140 108.800 -0.018 0.000 2.475 270 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.220 270 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.220 270 G C 1.159 176.096 174.900 0.062 0.000 1.125 270 G CA 0.388 45.523 45.100 0.059 0.000 0.755 270 G HN 0.611 nan 8.290 nan 0.000 0.565 271 E N 0.216 120.410 120.200 -0.009 0.000 2.160 271 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 271 E C 1.801 178.501 176.600 0.167 0.000 0.991 271 E CA 0.917 57.345 56.400 0.047 0.000 0.810 271 E CB -0.577 29.114 29.700 -0.016 0.000 0.742 271 E HN 0.521 nan 8.360 nan 0.000 0.466 272 Y N 0.734 121.038 120.300 0.007 0.000 2.516 272 Y HA 0.043 4.591 4.550 -0.003 0.000 0.291 272 Y C 2.182 178.143 175.900 0.102 0.000 1.131 272 Y CA -0.430 57.661 58.100 -0.015 0.000 1.281 272 Y CB -0.114 38.346 38.460 0.001 0.000 1.013 272 Y HN 0.021 nan 8.280 nan 0.000 0.554 273 I N -1.291 119.444 120.570 0.275 0.000 2.928 273 I HA -0.081 4.086 4.170 -0.004 0.000 0.266 273 I C 1.080 177.441 176.117 0.408 0.000 1.234 273 I CA 0.505 61.957 61.300 0.254 0.000 1.483 273 I CB -1.147 36.936 38.000 0.138 0.000 1.097 273 I HN -0.050 nan 8.210 nan 0.000 0.455 274 S N 1.058 116.994 115.700 0.394 0.000 2.701 274 S HA 0.098 4.566 4.470 -0.004 0.000 0.317 274 S C 0.856 175.669 174.600 0.356 0.000 1.149 274 S CA -0.477 57.995 58.200 0.453 0.000 1.052 274 S CB -0.284 63.122 63.200 0.343 0.000 1.257 274 S HN 0.225 nan 8.310 nan 0.000 0.532 275 F N 4.839 124.944 119.950 0.258 0.000 2.094 275 F HA 0.483 5.007 4.527 -0.004 0.000 0.291 275 F C 0.802 176.698 175.800 0.161 0.000 1.109 275 F CA 0.949 59.077 58.000 0.212 0.000 1.221 275 F CB -0.159 39.012 39.000 0.285 0.000 1.014 275 F HN 0.609 nan 8.300 nan 0.000 0.473 276 A N -0.467 122.361 122.820 0.014 0.000 2.612 276 A HA 0.388 4.706 4.320 -0.004 0.000 0.293 276 A C -1.543 176.031 177.584 -0.017 0.000 1.075 276 A CA -0.859 51.084 52.037 -0.157 0.000 0.680 276 A CB 0.437 19.260 19.000 -0.295 0.000 1.279 276 A HN 0.084 nan 8.150 nan 0.000 0.411 277 D N 1.065 121.430 120.400 -0.058 0.000 2.382 277 D HA 0.345 4.983 4.640 -0.004 0.000 0.245 277 D C 0.880 177.157 176.300 -0.038 0.000 1.120 277 D CA 0.548 54.523 54.000 -0.041 0.000 0.890 277 D CB 1.572 42.347 40.800 -0.042 0.000 1.201 277 D HN 0.800 nan 8.370 nan 0.000 0.433 278 V N -1.027 118.867 119.914 -0.032 0.000 3.166 278 V HA 0.495 4.612 4.120 -0.004 0.000 0.332 278 V C 0.649 176.722 176.094 -0.035 0.000 1.434 278 V CA 0.187 62.468 62.300 -0.032 0.000 1.121 278 V CB -0.008 31.813 31.823 -0.003 0.000 1.062 278 V HN 0.793 nan 8.190 nan 0.000 0.489 279 G N 1.344 110.123 108.800 -0.034 0.000 2.795 279 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.664 279 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.664 279 G C -0.041 174.844 174.900 -0.025 0.000 1.381 279 G CA -0.007 45.076 45.100 -0.028 0.000 0.853 279 G HN 1.168 nan 8.290 nan 0.000 0.545 280 N N -1.147 117.543 118.700 -0.018 0.000 2.708 280 N HA -0.001 4.737 4.740 -0.004 0.000 0.251 280 N C 1.833 177.338 175.510 -0.008 0.000 1.123 280 N CA 3.081 56.124 53.050 -0.012 0.000 0.739 280 N CB -1.069 37.408 38.487 -0.015 0.000 1.113 280 N HN 2.588 nan 8.380 nan 0.000 0.561 281 G N -1.416 107.379 108.800 -0.008 0.000 2.179 281 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.257 281 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.257 281 G C -0.168 174.728 174.900 -0.007 0.000 1.010 281 G CA 0.750 45.850 45.100 0.000 0.000 0.736 281 G HN 0.571 nan 8.290 nan 0.000 0.513 282 Q N -0.556 119.222 119.800 -0.036 0.000 2.297 282 Q HA 0.694 5.032 4.340 -0.004 0.000 0.268 282 Q C -0.496 175.414 176.000 -0.149 0.000 1.045 282 Q CA -0.525 55.226 55.803 -0.087 0.000 0.861 282 Q CB 1.952 30.640 28.738 -0.084 0.000 1.344 282 Q HN 0.193 nan 8.270 nan 0.000 0.452 283 T N 1.068 115.411 114.554 -0.352 0.000 2.863 283 T HA 0.413 4.760 4.350 -0.004 0.000 0.285 283 T C -1.282 173.092 174.700 -0.545 0.000 1.009 283 T CA -0.493 61.366 62.100 -0.401 0.000 0.989 283 T CB 0.621 69.241 68.868 -0.413 0.000 1.004 283 T HN 0.346 nan 8.240 nan 0.000 0.455 284 F N 2.329 122.118 119.950 -0.269 0.000 2.410 284 F HA 0.569 5.094 4.527 -0.003 0.000 0.348 284 F C 0.922 176.786 175.800 0.106 0.000 1.106 284 F CA -0.355 57.589 58.000 -0.093 0.000 1.163 284 F CB 0.473 39.515 39.000 0.069 0.000 1.129 284 F HN 0.652 nan 8.300 nan 0.000 0.516 285 G N 3.171 111.882 108.800 -0.148 0.000 2.483 285 G HA2 0.344 4.302 3.960 -0.004 0.000 0.248 285 G HA3 0.344 4.302 3.960 -0.004 0.000 0.248 285 G C 0.856 175.881 174.900 0.208 0.000 1.248 285 G CA -0.224 45.086 45.100 0.350 0.000 0.838 285 G HN 1.041 nan 8.290 nan 0.000 0.566 286 G N 0.231 109.198 108.800 0.279 0.000 2.712 286 G HA2 0.117 4.074 3.960 -0.004 0.000 0.212 286 G HA3 0.117 4.074 3.960 -0.004 0.000 0.212 286 G C 0.594 175.468 174.900 -0.044 0.000 1.142 286 G CA -0.004 45.170 45.100 0.124 0.000 0.789 286 G HN 0.516 nan 8.290 nan 0.000 0.535 287 I N 0.925 121.447 120.570 -0.079 0.000 2.362 287 I HA 0.379 4.546 4.170 -0.004 0.000 0.289 287 I C -0.628 175.466 176.117 -0.038 0.000 0.994 287 I CA -0.586 60.576 61.300 -0.231 0.000 1.158 287 I CB 1.756 39.381 38.000 -0.625 0.000 1.315 287 I HN -0.014 nan 8.210 nan 0.000 0.451 288 Q N 3.189 122.948 119.800 -0.068 0.000 2.605 288 Q HA 0.395 4.733 4.340 -0.004 0.000 0.296 288 Q C -0.689 175.305 176.000 -0.010 0.000 1.056 288 Q CA -0.794 55.029 55.803 0.033 0.000 0.778 288 Q CB 2.045 30.805 28.738 0.036 0.000 1.497 288 Q HN 0.579 nan 8.270 nan 0.000 0.443 289 S N 0.791 116.521 115.700 0.050 0.000 2.576 289 S HA 0.071 4.538 4.470 -0.004 0.000 0.276 289 S C 0.638 175.208 174.600 -0.049 0.000 1.339 289 S CA -0.159 58.039 58.200 -0.003 0.000 1.039 289 S CB 0.156 63.373 63.200 0.028 0.000 0.902 289 S HN 0.618 nan 8.310 nan 0.000 0.516 290 N N 2.499 121.142 118.700 -0.093 0.000 2.314 290 N HA 0.038 4.775 4.740 -0.004 0.000 0.200 290 N C 0.141 175.577 175.510 -0.123 0.000 1.135 290 N CA -0.104 52.868 53.050 -0.129 0.000 0.835 290 N CB -0.287 38.099 38.487 -0.169 0.000 0.989 290 N HN 0.360 nan 8.380 nan 0.000 0.478 291 S N -0.290 115.362 115.700 -0.080 0.000 3.074 291 S HA 0.235 4.703 4.470 -0.004 0.000 0.359 291 S C 1.500 176.053 174.600 -0.079 0.000 1.207 291 S CA 1.101 59.259 58.200 -0.069 0.000 1.061 291 S CB -0.875 62.297 63.200 -0.047 0.000 0.769 291 S HN 0.872 nan 8.310 nan 0.000 0.512 292 G N 5.091 113.840 108.800 -0.085 0.000 2.420 292 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.221 292 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.221 292 G C 0.914 175.732 174.900 -0.137 0.000 1.117 292 G CA 0.245 45.295 45.100 -0.083 0.000 0.657 292 G HN 0.717 nan 8.290 nan 0.000 0.512 293 I N 1.519 121.957 120.570 -0.219 0.000 2.194 293 I HA 0.042 4.210 4.170 -0.004 0.000 0.246 293 I C 2.623 178.422 176.117 -0.530 0.000 1.093 293 I CA 2.285 63.329 61.300 -0.427 0.000 1.355 293 I CB -0.483 37.173 38.000 -0.573 0.000 1.046 293 I HN 1.408 nan 8.210 nan 0.000 0.413 294 G N 0.643 109.243 108.800 -0.334 0.000 2.213 294 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.236 294 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.236 294 G C 0.199 175.082 174.900 -0.027 0.000 0.991 294 G CA 0.152 45.164 45.100 -0.146 0.000 0.629 294 G HN 0.459 nan 8.290 nan 0.000 0.517 295 F N -0.596 119.341 119.950 -0.021 0.000 2.713 295 F HA 0.844 5.368 4.527 -0.004 0.000 0.311 295 F C -0.161 175.592 175.800 -0.078 0.000 1.141 295 F CA -1.197 56.781 58.000 -0.037 0.000 0.939 295 F CB 0.617 39.612 39.000 -0.008 0.000 1.325 295 F HN 0.073 nan 8.300 nan 0.000 0.453 296 S N 1.216 117.033 115.700 0.196 0.000 2.584 296 S HA 0.696 5.164 4.470 -0.004 0.000 0.273 296 S C -0.411 174.235 174.600 0.078 0.000 1.311 296 S CA -0.478 57.706 58.200 -0.027 0.000 1.034 296 S CB 0.678 63.739 63.200 -0.232 0.000 0.939 296 S HN 0.501 nan 8.310 nan 0.000 0.513 297 I N 2.565 123.078 120.570 -0.096 0.000 2.410 297 I HA 0.289 4.456 4.170 -0.004 0.000 0.286 297 I C -1.273 174.781 176.117 -0.104 0.000 1.009 297 I CA -0.413 60.909 61.300 0.038 0.000 1.111 297 I CB 1.079 39.127 38.000 0.079 0.000 1.262 297 I HN 0.499 nan 8.210 nan 0.000 0.443 298 F N 5.063 125.070 119.950 0.096 0.000 2.462 298 F HA 0.378 4.902 4.527 -0.004 0.000 0.354 298 F C 1.242 177.193 175.800 0.253 0.000 1.192 298 F CA -0.232 57.834 58.000 0.109 0.000 1.173 298 F CB 0.454 39.507 39.000 0.088 0.000 1.402 298 F HN 0.453 nan 8.300 nan 0.000 0.595 299 G N 1.439 110.409 108.800 0.283 0.000 2.509 299 G HA2 0.038 3.995 3.960 -0.004 0.000 0.269 299 G HA3 0.038 3.995 3.960 -0.004 0.000 0.269 299 G C 0.694 175.771 174.900 0.294 0.000 1.416 299 G CA -0.415 44.842 45.100 0.260 0.000 1.052 299 G HN 0.389 nan 8.290 nan 0.000 0.542 300 D N -0.961 119.574 120.400 0.225 0.000 2.149 300 D HA -0.140 4.497 4.640 -0.004 0.000 0.198 300 D C 2.695 179.113 176.300 0.196 0.000 0.990 300 D CA 0.758 54.877 54.000 0.199 0.000 0.839 300 D CB -0.425 40.547 40.800 0.287 0.000 0.948 300 D HN 0.050 nan 8.370 nan 0.000 0.460 301 V N 0.769 120.805 119.914 0.203 0.000 2.380 301 V HA -0.265 3.853 4.120 -0.004 0.000 0.251 301 V C 2.096 178.351 176.094 0.269 0.000 1.063 301 V CA 1.523 63.942 62.300 0.198 0.000 1.055 301 V CB -0.486 31.426 31.823 0.149 0.000 0.657 301 V HN 0.120 nan 8.190 nan 0.000 0.455 302 F N -0.044 120.014 119.950 0.180 0.000 2.179 302 F HA 0.016 4.540 4.527 -0.005 0.000 0.292 302 F C 2.007 177.951 175.800 0.239 0.000 1.089 302 F CA 1.371 59.524 58.000 0.254 0.000 1.295 302 F CB -0.233 38.984 39.000 0.362 0.000 1.041 302 F HN -0.001 nan 8.300 nan 0.000 0.487 303 L N 1.181 122.507 121.223 0.172 0.000 2.127 303 L HA -0.231 4.107 4.340 -0.004 0.000 0.211 303 L C 2.299 179.108 176.870 -0.101 0.000 1.089 303 L CA 1.746 56.583 54.840 -0.005 0.000 0.757 303 L CB -0.941 41.185 42.059 0.112 0.000 0.899 303 L HN 0.228 nan 8.230 nan 0.000 0.434 304 K N -0.026 120.343 120.400 -0.052 0.000 2.574 304 K HA -0.061 4.257 4.320 -0.004 0.000 0.193 304 K C 1.522 178.151 176.600 0.048 0.000 1.035 304 K CA 1.274 57.524 56.287 -0.060 0.000 0.982 304 K CB -0.172 32.269 32.500 -0.097 0.000 0.795 304 K HN 0.316 nan 8.250 nan 0.000 0.491 305 S N -0.840 114.889 115.700 0.048 0.000 2.559 305 S HA 0.133 4.600 4.470 -0.004 0.000 0.226 305 S C 0.070 174.677 174.600 0.011 0.000 1.000 305 S CA -0.781 57.489 58.200 0.116 0.000 0.948 305 S CB 0.141 63.411 63.200 0.117 0.000 0.870 305 S HN 0.183 nan 8.310 nan 0.000 0.497 306 Q N 0.345 120.107 119.800 -0.063 0.000 2.458 306 Q HA 0.398 4.735 4.340 -0.004 0.000 0.282 306 Q C -1.883 174.099 176.000 -0.029 0.000 1.106 306 Q CA -0.692 55.091 55.803 -0.033 0.000 0.814 306 Q CB 1.762 30.456 28.738 -0.073 0.000 1.425 306 Q HN 0.476 nan 8.270 nan 0.000 0.437 307 Y N 0.691 120.887 120.300 -0.173 0.000 2.369 307 Y HA 0.448 4.995 4.550 -0.004 0.000 0.337 307 Y C -1.039 174.615 175.900 -0.410 0.000 0.961 307 Y CA -0.617 57.332 58.100 -0.252 0.000 1.186 307 Y CB 0.894 39.225 38.460 -0.214 0.000 1.139 307 Y HN 0.288 nan 8.280 nan 0.000 0.494 308 V N 7.093 126.555 119.914 -0.754 0.000 2.435 308 V HA 0.407 4.525 4.120 -0.004 0.000 0.290 308 V C -0.595 174.890 176.094 -1.014 0.000 1.030 308 V CA -0.960 60.777 62.300 -0.938 0.000 0.881 308 V CB 1.407 32.737 31.823 -0.821 0.000 0.983 308 V HN 0.542 nan 8.190 nan 0.000 0.445 309 V N 5.083 124.355 119.914 -1.069 0.000 2.370 309 V HA 0.459 4.576 4.120 -0.004 0.000 0.283 309 V C -0.688 174.827 176.094 -0.964 0.000 1.023 309 V CA -0.363 61.439 62.300 -0.830 0.000 0.857 309 V CB 1.201 32.695 31.823 -0.548 0.000 0.985 309 V HN 0.675 nan 8.190 nan 0.000 0.443 310 F N 2.938 122.188 119.950 -1.166 0.000 2.313 310 F HA 0.397 4.921 4.527 -0.004 0.000 0.369 310 F C 0.430 175.763 175.800 -0.779 0.000 1.109 310 F CA -0.726 56.404 58.000 -1.449 0.000 1.132 310 F CB 0.839 38.192 39.000 -2.745 0.000 1.291 310 F HN 0.399 nan 8.300 nan 0.000 0.496 311 D N 2.654 122.990 120.400 -0.106 0.000 2.373 311 D HA 0.377 5.014 4.640 -0.004 0.000 0.227 311 D C 0.741 177.298 176.300 0.428 0.000 1.091 311 D CA -0.052 54.040 54.000 0.153 0.000 0.840 311 D CB 1.784 42.630 40.800 0.077 0.000 1.060 311 D HN 0.577 nan 8.370 nan 0.000 0.502 312 A N 2.744 125.878 122.820 0.525 0.000 2.167 312 A HA -0.076 4.242 4.320 -0.004 0.000 0.214 312 A C 1.992 179.758 177.584 0.302 0.000 1.151 312 A CA 1.073 53.436 52.037 0.542 0.000 0.735 312 A CB -0.237 19.134 19.000 0.619 0.000 0.802 312 A HN 0.558 nan 8.150 nan 0.000 0.467 313 S N -0.503 115.322 115.700 0.209 0.000 2.423 313 S HA 0.042 4.510 4.470 -0.004 0.000 0.231 313 S C 1.817 176.467 174.600 0.083 0.000 1.014 313 S CA 1.191 59.458 58.200 0.113 0.000 0.965 313 S CB -0.645 62.593 63.200 0.064 0.000 0.785 313 S HN 0.532 nan 8.310 nan 0.000 0.495 314 G N 3.147 112.008 108.800 0.102 0.000 2.551 314 G HA2 0.208 4.166 3.960 -0.004 0.000 0.214 314 G HA3 0.208 4.166 3.960 -0.004 0.000 0.214 314 G C -1.424 173.515 174.900 0.065 0.000 1.250 314 G CA 0.170 45.311 45.100 0.068 0.000 0.825 314 G HN 0.622 nan 8.290 nan 0.000 0.549 315 P HA 0.301 nan 4.420 nan 0.000 0.275 315 P C -0.804 176.624 177.300 0.213 0.000 1.228 315 P CA 0.006 63.237 63.100 0.218 0.000 0.786 315 P CB 1.296 33.113 31.700 0.195 0.000 0.927 316 R N 1.485 122.151 120.500 0.278 0.000 2.739 316 R HA 0.684 5.022 4.340 -0.004 0.000 0.271 316 R C -1.658 174.744 176.300 0.170 0.000 1.010 316 R CA -1.094 55.126 56.100 0.200 0.000 0.897 316 R CB 1.130 31.489 30.300 0.098 0.000 1.236 316 R HN 0.365 nan 8.270 nan 0.000 0.466 317 L N 1.063 122.311 121.223 0.041 0.000 2.346 317 L HA 0.666 5.004 4.340 -0.004 0.000 0.276 317 L C -0.129 176.485 176.870 -0.426 0.000 1.006 317 L CA -0.853 53.766 54.840 -0.368 0.000 0.817 317 L CB 2.365 44.105 42.059 -0.532 0.000 1.272 317 L HN 0.980 nan 8.230 nan 0.000 0.421 318 G N 2.020 110.310 108.800 -0.850 0.000 2.448 318 G HA2 0.727 4.684 3.960 -0.004 0.000 0.324 318 G HA3 0.727 4.684 3.960 -0.004 0.000 0.324 318 G C -1.553 172.624 174.900 -1.205 0.000 1.203 318 G CA -0.261 44.180 45.100 -1.099 0.000 0.954 318 G HN 0.277 nan 8.290 nan 0.000 0.480 319 F N 0.321 119.830 119.950 -0.735 0.000 2.565 319 F HA 0.807 5.332 4.527 -0.003 0.000 0.313 319 F C 0.370 175.706 175.800 -0.774 0.000 1.091 319 F CA -0.677 56.953 58.000 -0.617 0.000 0.915 319 F CB 2.830 41.585 39.000 -0.408 0.000 1.208 319 F HN 0.751 nan 8.300 nan 0.000 0.453 320 A N 1.042 123.629 122.820 -0.388 0.000 2.606 320 A HA 0.859 5.176 4.320 -0.004 0.000 0.293 320 A C -1.404 176.159 177.584 -0.034 0.000 1.082 320 A CA -0.683 51.129 52.037 -0.374 0.000 0.685 320 A CB 0.943 19.715 19.000 -0.380 0.000 1.284 320 A HN 1.132 nan 8.150 nan 0.000 0.408 321 A N 0.841 123.722 122.820 0.101 0.000 2.425 321 A HA 0.534 4.851 4.320 -0.004 0.000 0.249 321 A C 0.324 177.986 177.584 0.129 0.000 1.084 321 A CA -0.110 52.028 52.037 0.169 0.000 0.781 321 A CB -0.066 19.044 19.000 0.184 0.000 1.019 321 A HN 0.795 nan 8.150 nan 0.000 0.490 322 Q N 0.476 120.343 119.800 0.110 0.000 2.373 322 Q HA 0.425 4.763 4.340 -0.004 0.000 0.255 322 Q C 0.542 176.572 176.000 0.050 0.000 0.980 322 Q CA 0.074 55.932 55.803 0.091 0.000 0.882 322 Q CB 0.969 29.762 28.738 0.092 0.000 1.249 322 Q HN 0.857 nan 8.270 nan 0.000 0.438 323 A N 0.000 122.823 122.820 0.005 0.000 2.254 323 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 323 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 323 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486