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 1sot_1_B DATA FIRST_RESID 43 DATA SEQUENCE TPASYNLAVR RAAPAVVNVY NRGLNTNSHN QLEIRTLGSG VIXDQRGYII DATA SEQUENCE TNKHVINDAD QIIVALQDGR VFEALLVGSD SLTDLAVLKI NATGGLPTIP DATA SEQUENCE INARRVPHIG DVVLAIGNPY NLGQTITQGI ISATGRIGLN PTGRQNFLQT DATA SEQUENCE DASINHGNSG GALVNSLGEL XGINTLSFDX XXXXXXPEGI GFAIPFQLAT DATA SEQUENCE KIXDKLIRDG RVIRGYIGIG GRXXXXXXXX XXXXXXXQGI VVNEVSPDGP DATA SEQUENCE AANAGIQVND LIISVDNKPA ISALETXDQV AEIRPGSVIP VVVXXXXXQL DATA SEQUENCE TLQVTIQEYP ATNHHHHHH 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 43 T HA 0.000 nan 4.350 nan 0.000 0.228 43 T C 0.000 174.677 174.700 -0.038 0.000 1.109 43 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 43 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 44 P HA 0.552 nan 4.420 nan 0.000 0.269 44 P C 0.144 177.398 177.300 -0.077 0.000 1.209 44 P CA -0.448 62.623 63.100 -0.048 0.000 0.776 44 P CB 0.247 31.924 31.700 -0.038 0.000 0.876 45 A N 1.733 124.498 122.820 -0.091 0.000 2.546 45 A HA 0.407 4.728 4.320 0.001 0.000 0.243 45 A C 0.500 177.954 177.584 -0.216 0.000 1.063 45 A CA 0.332 52.276 52.037 -0.155 0.000 0.757 45 A CB -0.373 18.547 19.000 -0.133 0.000 0.991 45 A HN 0.684 nan 8.150 nan 0.000 0.503 46 S N 1.086 116.580 115.700 -0.342 0.000 2.547 46 S HA 0.570 5.040 4.470 0.001 0.000 0.270 46 S C -0.895 173.399 174.600 -0.511 0.000 1.150 46 S CA -0.488 57.511 58.200 -0.336 0.000 0.850 46 S CB 0.673 63.786 63.200 -0.145 0.000 1.118 46 S HN 0.550 nan 8.310 nan 0.000 0.461 47 Y N 2.763 123.063 120.300 -0.000 0.000 2.681 47 Y HA 0.362 4.912 4.550 0.000 0.000 0.267 47 Y C 2.045 177.943 175.900 -0.002 0.000 1.166 47 Y CA -0.408 57.691 58.100 -0.001 0.000 1.209 47 Y CB 0.221 38.681 38.460 -0.001 0.000 1.161 47 Y HN 0.732 nan 8.280 nan 0.000 0.534 48 N N 0.970 119.708 118.700 0.063 0.000 2.205 48 N HA -0.192 4.549 4.740 0.001 0.000 0.186 48 N C 1.941 177.478 175.510 0.044 0.000 1.015 48 N CA 1.094 54.173 53.050 0.049 0.000 0.862 48 N CB 0.033 38.530 38.487 0.016 0.000 0.986 48 N HN 0.450 nan 8.380 nan 0.000 0.429 49 L N 1.585 122.831 121.223 0.038 0.000 2.012 49 L HA -0.102 4.238 4.340 0.001 0.000 0.210 49 L C 2.402 179.296 176.870 0.041 0.000 1.073 49 L CA 2.124 56.983 54.840 0.032 0.000 0.748 49 L CB -1.115 40.960 42.059 0.026 0.000 0.891 49 L HN 0.192 nan 8.230 nan 0.000 0.431 50 A N -1.252 121.609 122.820 0.068 0.000 1.933 50 A HA -0.130 4.190 4.320 0.001 0.000 0.218 50 A C 2.276 179.882 177.584 0.036 0.000 1.175 50 A CA 1.897 53.965 52.037 0.052 0.000 0.628 50 A CB -1.089 17.955 19.000 0.073 0.000 0.814 50 A HN 0.333 nan 8.150 nan 0.000 0.444 51 V N 0.091 120.036 119.914 0.050 0.000 2.295 51 V HA -0.274 3.847 4.120 0.001 0.000 0.246 51 V C 2.643 178.752 176.094 0.024 0.000 1.049 51 V CA 2.267 64.589 62.300 0.036 0.000 1.024 51 V CB -0.791 31.060 31.823 0.046 0.000 0.648 51 V HN 0.536 nan 8.190 nan 0.000 0.447 52 R N -0.384 120.130 120.500 0.023 0.000 2.096 52 R HA -0.098 4.242 4.340 0.001 0.000 0.235 52 R C 2.507 178.814 176.300 0.011 0.000 1.127 52 R CA 1.297 57.407 56.100 0.016 0.000 0.968 52 R CB -0.286 30.022 30.300 0.014 0.000 0.861 52 R HN 0.493 nan 8.270 nan 0.000 0.440 53 R N -0.167 120.338 120.500 0.008 0.000 2.075 53 R HA 0.040 4.381 4.340 0.001 0.000 0.226 53 R C 2.118 178.415 176.300 -0.005 0.000 1.114 53 R CA 1.298 57.398 56.100 0.000 0.000 0.972 53 R CB -0.034 30.264 30.300 -0.004 0.000 0.869 53 R HN 0.158 nan 8.270 nan 0.000 0.437 54 A N 0.591 123.408 122.820 -0.004 0.000 1.973 54 A HA 0.234 4.554 4.320 0.001 0.000 0.210 54 A C 2.210 179.793 177.584 -0.003 0.000 1.200 54 A CA 0.688 52.719 52.037 -0.010 0.000 0.707 54 A CB -0.247 18.741 19.000 -0.019 0.000 0.862 54 A HN 0.288 nan 8.150 nan 0.000 0.461 55 A N 0.858 123.681 122.820 0.005 0.000 1.948 55 A HA -0.064 4.257 4.320 0.001 0.000 0.220 55 A C 0.071 177.662 177.584 0.012 0.000 1.177 55 A CA 2.015 54.058 52.037 0.010 0.000 0.636 55 A CB -1.672 17.338 19.000 0.017 0.000 0.815 55 A HN 0.427 nan 8.150 nan 0.000 0.449 56 P HA -0.103 nan 4.420 nan 0.000 0.218 56 P C 1.362 178.671 177.300 0.015 0.000 1.148 56 P CA 1.712 64.822 63.100 0.017 0.000 0.822 56 P CB -0.056 31.653 31.700 0.015 0.000 0.784 57 A N -1.223 121.601 122.820 0.006 0.000 2.235 57 A HA 0.079 4.400 4.320 0.001 0.000 0.208 57 A C 0.749 178.333 177.584 0.000 0.000 1.172 57 A CA 0.422 52.460 52.037 0.002 0.000 0.786 57 A CB -0.640 18.356 19.000 -0.007 0.000 0.804 57 A HN 0.029 nan 8.150 nan 0.000 0.479 58 V N 1.503 121.419 119.914 0.003 0.000 2.370 58 V HA 0.417 4.538 4.120 0.001 0.000 0.279 58 V C 0.242 176.337 176.094 0.001 0.000 1.029 58 V CA -0.387 61.913 62.300 -0.000 0.000 0.870 58 V CB 0.970 32.794 31.823 0.001 0.000 0.984 58 V HN 0.343 nan 8.190 nan 0.000 0.451 59 V N 2.791 122.699 119.914 -0.010 0.000 3.096 59 V HA 0.689 4.809 4.120 0.001 0.000 0.319 59 V C -0.179 175.875 176.094 -0.066 0.000 1.103 59 V CA -1.057 61.233 62.300 -0.018 0.000 1.016 59 V CB 2.178 33.999 31.823 -0.004 0.000 1.090 59 V HN 0.730 nan 8.190 nan 0.000 0.449 60 N N 0.886 119.518 118.700 -0.113 0.000 2.479 60 N HA 0.568 5.308 4.740 0.001 0.000 0.285 60 N C -1.052 174.199 175.510 -0.432 0.000 1.075 60 N CA -0.203 52.670 53.050 -0.295 0.000 0.967 60 N CB 1.983 40.244 38.487 -0.378 0.000 1.137 60 N HN 0.619 nan 8.380 nan 0.000 0.472 61 V N 3.080 122.705 119.914 -0.482 0.000 2.487 61 V HA 0.361 4.481 4.120 0.001 0.000 0.298 61 V C -1.111 174.714 176.094 -0.448 0.000 1.028 61 V CA -0.700 61.390 62.300 -0.349 0.000 0.860 61 V CB 0.683 32.410 31.823 -0.159 0.000 0.991 61 V HN 0.499 nan 8.190 nan 0.000 0.427 62 Y N 3.009 123.311 120.300 0.005 0.000 2.328 62 Y HA 0.405 4.956 4.550 0.001 0.000 0.336 62 Y C 0.440 176.346 175.900 0.011 0.000 0.960 62 Y CA -0.464 57.640 58.100 0.007 0.000 1.134 62 Y CB 1.318 39.770 38.460 -0.014 0.000 1.166 62 Y HN 0.654 nan 8.280 nan 0.000 0.464 63 N N 4.494 123.283 118.700 0.149 0.000 2.437 63 N HA 0.473 5.213 4.740 0.001 0.000 0.259 63 N C -0.984 174.582 175.510 0.092 0.000 0.983 63 N CA -0.583 52.524 53.050 0.094 0.000 0.937 63 N CB 0.670 39.194 38.487 0.061 0.000 1.122 63 N HN 0.725 nan 8.380 nan 0.000 0.499 64 R N 1.722 122.266 120.500 0.073 0.000 2.919 64 R HA 0.661 5.001 4.340 0.001 0.000 0.260 64 R C -0.411 175.914 176.300 0.042 0.000 1.067 64 R CA -1.138 54.996 56.100 0.056 0.000 1.003 64 R CB 1.822 32.150 30.300 0.046 0.000 1.192 64 R HN 0.464 nan 8.270 nan 0.000 0.488 65 G N -0.049 108.772 108.800 0.035 0.000 2.620 65 G HA2 0.418 4.378 3.960 0.001 0.000 0.301 65 G HA3 0.418 4.378 3.960 0.001 0.000 0.301 65 G C 0.154 175.069 174.900 0.024 0.000 1.347 65 G CA -0.742 44.375 45.100 0.029 0.000 0.971 65 G HN 0.448 nan 8.290 nan 0.000 0.488 66 L N 0.351 121.587 121.223 0.021 0.000 2.240 66 L HA 0.076 4.416 4.340 0.001 0.000 0.211 66 L C 1.719 178.599 176.870 0.016 0.000 1.106 66 L CA 0.736 55.588 54.840 0.020 0.000 0.793 66 L CB 0.170 42.240 42.059 0.018 0.000 0.927 66 L HN 0.498 nan 8.230 nan 0.000 0.446 67 N N -1.305 117.402 118.700 0.011 0.000 2.458 67 N HA 0.030 4.771 4.740 0.001 0.000 0.274 67 N C 0.941 176.450 175.510 -0.002 0.000 1.242 67 N CA 0.063 53.114 53.050 0.002 0.000 0.904 67 N CB 0.277 38.765 38.487 0.001 0.000 1.206 67 N HN -0.059 nan 8.380 nan 0.000 0.510 68 T N -1.302 113.255 114.554 0.004 0.000 2.770 68 T HA -0.065 4.285 4.350 0.001 0.000 0.263 68 T C 0.839 175.532 174.700 -0.011 0.000 1.039 68 T CA 1.404 63.507 62.100 0.005 0.000 1.142 68 T CB -0.196 68.682 68.868 0.018 0.000 0.868 68 T HN 0.608 nan 8.240 nan 0.000 0.435 69 N N 0.376 119.063 118.700 -0.022 0.000 2.909 69 N HA 0.299 5.039 4.740 0.001 0.000 0.326 69 N C -0.044 175.377 175.510 -0.149 0.000 1.368 69 N CA -0.707 52.301 53.050 -0.071 0.000 0.797 69 N CB 0.345 38.811 38.487 -0.035 0.000 1.150 69 N HN -0.128 nan 8.380 nan 0.000 0.550 70 S N -1.552 113.936 115.700 -0.354 0.000 2.624 70 S HA 0.254 4.724 4.470 0.001 0.000 0.246 70 S C -0.520 173.753 174.600 -0.544 0.000 1.072 70 S CA -0.477 57.481 58.200 -0.403 0.000 1.045 70 S CB -0.488 62.486 63.200 -0.376 0.000 0.851 70 S HN 0.458 nan 8.310 nan 0.000 0.480 71 H N 0.900 119.972 119.070 0.003 0.000 3.535 71 H HA 0.309 4.866 4.556 0.001 0.000 0.260 71 H C -0.126 175.204 175.328 0.002 0.000 1.173 71 H CA -0.362 55.688 56.048 0.002 0.000 1.168 71 H CB 0.357 30.119 29.762 0.001 0.000 1.568 71 H HN 0.247 nan 8.280 nan 0.000 0.602 72 N N 2.237 120.980 118.700 0.072 0.000 2.753 72 N HA -0.159 4.582 4.740 0.001 0.000 0.252 72 N C -0.706 174.836 175.510 0.054 0.000 1.071 72 N CA 0.531 53.609 53.050 0.047 0.000 0.690 72 N CB -1.179 37.330 38.487 0.037 0.000 0.906 72 N HN 0.580 nan 8.380 nan 0.000 0.552 73 Q N -0.030 119.805 119.800 0.058 0.000 2.359 73 Q HA 0.500 4.841 4.340 0.001 0.000 0.274 73 Q C 0.069 176.089 176.000 0.033 0.000 1.074 73 Q CA -0.794 55.036 55.803 0.045 0.000 0.810 73 Q CB 1.830 30.602 28.738 0.056 0.000 1.342 73 Q HN 0.229 nan 8.270 nan 0.000 0.427 74 L N 2.371 123.607 121.223 0.022 0.000 2.774 74 L HA 0.012 4.352 4.340 0.001 0.000 0.279 74 L C 0.306 177.187 176.870 0.017 0.000 1.137 74 L CA 0.564 55.415 54.840 0.018 0.000 1.021 74 L CB -0.417 41.649 42.059 0.012 0.000 1.366 74 L HN 0.556 nan 8.230 nan 0.000 0.471 75 E N 4.520 124.735 120.200 0.026 0.000 2.134 75 E HA 0.269 4.620 4.350 0.001 0.000 0.278 75 E C -0.073 176.548 176.600 0.035 0.000 0.959 75 E CA -0.911 55.506 56.400 0.028 0.000 0.783 75 E CB 0.926 30.647 29.700 0.035 0.000 1.095 75 E HN 0.433 nan 8.360 nan 0.000 0.399 76 I N 5.625 126.216 120.570 0.035 0.000 2.978 76 I HA -0.191 3.979 4.170 0.001 0.000 0.293 76 I C 1.368 177.531 176.117 0.077 0.000 1.218 76 I CA 0.717 62.057 61.300 0.067 0.000 1.393 76 I CB 0.118 38.163 38.000 0.076 0.000 1.394 76 I HN 0.625 nan 8.210 nan 0.000 0.541 77 R N 3.271 123.818 120.500 0.079 0.000 2.038 77 R HA 0.176 4.517 4.340 0.001 0.000 0.214 77 R C 0.148 176.490 176.300 0.071 0.000 1.249 77 R CA 0.609 56.747 56.100 0.063 0.000 1.025 77 R CB 0.044 30.375 30.300 0.051 0.000 0.911 77 R HN 0.503 nan 8.270 nan 0.000 0.456 78 T N 1.697 116.298 114.554 0.078 0.000 2.807 78 T HA 0.492 4.843 4.350 0.001 0.000 0.279 78 T C -0.699 174.058 174.700 0.095 0.000 0.993 78 T CA -0.550 61.595 62.100 0.075 0.000 0.970 78 T CB 1.765 70.675 68.868 0.071 0.000 0.950 78 T HN -0.115 nan 8.240 nan 0.000 0.441 79 L N 1.748 123.023 121.223 0.086 0.000 2.347 79 L HA 0.991 5.331 4.340 0.001 0.000 0.268 79 L C 0.890 177.768 176.870 0.014 0.000 1.019 79 L CA -0.276 54.600 54.840 0.061 0.000 0.806 79 L CB 1.349 43.476 42.059 0.113 0.000 1.339 79 L HN 0.912 nan 8.230 nan 0.000 0.463 80 G N -1.334 107.429 108.800 -0.060 0.000 2.349 80 G HA2 0.516 4.476 3.960 0.001 0.000 0.294 80 G HA3 0.516 4.476 3.960 0.001 0.000 0.294 80 G C -1.853 172.990 174.900 -0.094 0.000 1.380 80 G CA -0.474 44.599 45.100 -0.044 0.000 0.811 80 G HN 0.460 nan 8.290 nan 0.000 0.519 81 S N -1.753 113.913 115.700 -0.056 0.000 2.648 81 S HA 0.951 5.421 4.470 0.001 0.000 0.305 81 S C 0.157 174.724 174.600 -0.056 0.000 1.094 81 S CA 0.028 58.195 58.200 -0.056 0.000 0.983 81 S CB 1.821 65.010 63.200 -0.017 0.000 1.101 81 S HN 1.641 nan 8.310 nan 0.000 0.514 82 G N -0.164 108.608 108.800 -0.047 0.000 2.684 82 G HA2 0.617 4.577 3.960 0.001 0.000 0.290 82 G HA3 0.617 4.577 3.960 0.001 0.000 0.290 82 G C -1.997 172.889 174.900 -0.023 0.000 1.425 82 G CA -0.483 44.595 45.100 -0.037 0.000 0.822 82 G HN 0.631 nan 8.290 nan 0.000 0.482 83 V N 1.052 120.957 119.914 -0.015 0.000 2.531 83 V HA 0.454 4.574 4.120 0.001 0.000 0.301 83 V C 0.254 176.345 176.094 -0.006 0.000 1.034 83 V CA -0.565 61.729 62.300 -0.010 0.000 0.865 83 V CB 1.252 33.070 31.823 -0.007 0.000 0.995 83 V HN 0.702 nan 8.190 nan 0.000 0.424 87 Q N 0.089 119.890 119.800 0.001 0.000 2.197 87 Q HA -0.114 4.226 4.340 0.001 0.000 0.207 87 Q C 1.615 177.586 176.000 -0.048 0.000 0.984 87 Q CA 1.371 57.160 55.803 -0.023 0.000 0.869 87 Q CB -0.225 28.506 28.738 -0.013 0.000 0.906 87 Q HN 0.527 nan 8.270 nan 0.000 0.426 88 R N -0.745 119.744 120.500 -0.019 0.000 2.241 88 R HA -0.093 4.247 4.340 0.001 0.000 0.224 88 R C 1.297 177.458 176.300 -0.232 0.000 1.101 88 R CA 0.812 56.869 56.100 -0.071 0.000 0.995 88 R CB -0.058 30.272 30.300 0.050 0.000 0.870 88 R HN 0.441 nan 8.270 nan 0.000 0.463 89 G N -1.010 107.667 108.800 -0.205 0.000 2.148 89 G HA2 -0.258 3.703 3.960 0.001 0.000 0.203 89 G HA3 -0.258 3.703 3.960 0.001 0.000 0.203 89 G C -0.307 174.391 174.900 -0.337 0.000 0.993 89 G CA -0.592 44.324 45.100 -0.306 0.000 0.661 89 G HN 0.254 nan 8.290 nan 0.000 0.518 90 Y N -0.082 120.173 120.300 -0.075 0.000 2.309 90 Y HA 0.651 5.202 4.550 0.001 0.000 0.327 90 Y C 1.143 177.009 175.900 -0.058 0.000 1.172 90 Y CA -0.200 57.864 58.100 -0.060 0.000 1.280 90 Y CB 0.854 39.289 38.460 -0.043 0.000 1.234 90 Y HN 0.124 nan 8.280 nan 0.000 0.512 91 I N 4.512 125.146 120.570 0.105 0.000 2.533 91 I HA 0.350 4.520 4.170 0.001 0.000 0.290 91 I C -0.811 175.329 176.117 0.039 0.000 1.056 91 I CA -0.609 60.715 61.300 0.038 0.000 1.057 91 I CB 1.794 39.788 38.000 -0.009 0.000 1.240 91 I HN 0.418 nan 8.210 nan 0.000 0.423 92 I N 4.515 125.096 120.570 0.018 0.000 2.437 92 I HA 0.515 4.686 4.170 0.001 0.000 0.298 92 I C 0.236 176.344 176.117 -0.015 0.000 0.984 92 I CA -0.076 61.226 61.300 0.003 0.000 1.214 92 I CB 1.992 39.991 38.000 -0.002 0.000 1.365 92 I HN 0.574 nan 8.210 nan 0.000 0.469 93 T N 3.584 118.122 114.554 -0.027 0.000 2.645 93 T HA 0.355 4.705 4.350 0.001 0.000 0.300 93 T C -1.163 173.496 174.700 -0.068 0.000 1.210 93 T CA -0.751 61.319 62.100 -0.050 0.000 1.034 93 T CB 1.278 70.109 68.868 -0.062 0.000 1.537 93 T HN 0.631 nan 8.240 nan 0.000 0.492 94 N N 1.108 119.729 118.700 -0.132 0.000 2.509 94 N HA 0.362 5.103 4.740 0.001 0.000 0.287 94 N C 0.930 176.317 175.510 -0.205 0.000 1.121 94 N CA -0.685 52.253 53.050 -0.187 0.000 0.977 94 N CB 1.509 39.755 38.487 -0.402 0.000 1.167 94 N HN 0.569 nan 8.380 nan 0.000 0.476 95 K N 1.379 121.729 120.400 -0.082 0.000 2.032 95 K HA -0.231 4.090 4.320 0.001 0.000 0.209 95 K C 1.748 178.325 176.600 -0.038 0.000 1.048 95 K CA 1.338 57.612 56.287 -0.022 0.000 0.927 95 K CB -0.145 32.395 32.500 0.066 0.000 0.712 95 K HN 0.758 nan 8.250 nan 0.000 0.441 96 H N -0.601 118.493 119.070 0.040 0.000 2.489 96 H HA -0.066 4.490 4.556 0.001 0.000 0.295 96 H C 1.710 177.059 175.328 0.034 0.000 1.082 96 H CA 1.200 57.267 56.048 0.031 0.000 1.295 96 H CB -0.298 29.472 29.762 0.013 0.000 1.380 96 H HN 0.073 nan 8.280 nan 0.000 0.548 97 V N 1.854 121.540 119.914 -0.380 0.000 2.591 97 V HA -0.164 3.957 4.120 0.001 0.000 0.249 97 V C 2.306 178.368 176.094 -0.053 0.000 1.053 97 V CA 1.500 63.695 62.300 -0.176 0.000 1.068 97 V CB -0.294 31.382 31.823 -0.245 0.000 0.689 97 V HN 0.501 nan 8.190 nan 0.000 0.462 98 I N -2.801 117.738 120.570 -0.052 0.000 3.956 98 I HA 0.284 4.454 4.170 0.001 0.000 0.333 98 I C 0.595 176.722 176.117 0.017 0.000 1.302 98 I CA -0.697 60.598 61.300 -0.008 0.000 1.122 98 I CB -0.966 37.027 38.000 -0.012 0.000 1.013 98 I HN -0.005 nan 8.210 nan 0.000 0.405 99 N N 3.293 122.010 118.700 0.028 0.000 2.357 99 N HA -0.087 4.654 4.740 0.001 0.000 0.257 99 N C 0.088 175.623 175.510 0.041 0.000 1.250 99 N CA 1.020 54.095 53.050 0.043 0.000 0.862 99 N CB 0.017 38.542 38.487 0.063 0.000 1.066 99 N HN 0.274 nan 8.380 nan 0.000 0.468 100 D N -1.378 119.044 120.400 0.037 0.000 2.945 100 D HA -0.190 4.450 4.640 0.001 0.000 0.225 100 D C -0.385 175.934 176.300 0.033 0.000 1.158 100 D CA 0.738 54.758 54.000 0.033 0.000 0.805 100 D CB -1.248 39.572 40.800 0.034 0.000 1.098 100 D HN 0.615 nan 8.370 nan 0.000 0.426 101 A N 0.540 123.379 122.820 0.033 0.000 2.409 101 A HA 0.250 4.570 4.320 0.001 0.000 0.267 101 A C 1.176 178.778 177.584 0.031 0.000 1.127 101 A CA -0.148 51.910 52.037 0.035 0.000 0.795 101 A CB 0.581 19.602 19.000 0.035 0.000 1.061 101 A HN 0.000 nan 8.150 nan 0.000 0.502 102 D N 0.480 120.898 120.400 0.031 0.000 2.305 102 D HA 0.010 4.650 4.640 0.001 0.000 0.206 102 D C 0.482 176.799 176.300 0.028 0.000 0.974 102 D CA 1.105 55.122 54.000 0.027 0.000 0.871 102 D CB 0.449 41.264 40.800 0.025 0.000 0.947 102 D HN 0.731 nan 8.370 nan 0.000 0.516 103 Q N 0.490 120.310 119.800 0.034 0.000 2.364 103 Q HA 0.300 4.641 4.340 0.001 0.000 0.257 103 Q C -1.937 174.093 176.000 0.051 0.000 0.956 103 Q CA -0.338 55.487 55.803 0.037 0.000 0.924 103 Q CB 1.522 30.279 28.738 0.032 0.000 1.413 103 Q HN -0.052 nan 8.270 nan 0.000 0.418 104 I N 5.224 125.825 120.570 0.052 0.000 2.354 104 I HA 0.500 4.671 4.170 0.001 0.000 0.292 104 I C -0.189 175.979 176.117 0.085 0.000 0.989 104 I CA -0.767 60.572 61.300 0.065 0.000 1.188 104 I CB 1.512 39.538 38.000 0.044 0.000 1.342 104 I HN 0.587 nan 8.210 nan 0.000 0.457 105 I N 6.724 127.374 120.570 0.133 0.000 2.646 105 I HA 0.627 4.797 4.170 0.001 0.000 0.299 105 I C -1.382 174.858 176.117 0.206 0.000 1.036 105 I CA -0.688 60.712 61.300 0.167 0.000 1.074 105 I CB 2.131 40.229 38.000 0.163 0.000 1.258 105 I HN 0.248 nan 8.210 nan 0.000 0.430 106 V N 6.375 126.402 119.914 0.189 0.000 2.656 106 V HA 0.779 4.900 4.120 0.001 0.000 0.307 106 V C -0.301 175.915 176.094 0.202 0.000 1.051 106 V CA -0.446 61.941 62.300 0.145 0.000 0.893 106 V CB 1.691 33.580 31.823 0.109 0.000 0.999 106 V HN 0.846 nan 8.190 nan 0.000 0.426 107 A N 5.996 128.908 122.820 0.153 0.000 2.330 107 A HA 0.839 5.159 4.320 0.001 0.000 0.313 107 A C -0.833 176.811 177.584 0.100 0.000 1.124 107 A CA -0.533 51.593 52.037 0.149 0.000 0.774 107 A CB 0.853 19.986 19.000 0.220 0.000 1.198 107 A HN 0.743 nan 8.150 nan 0.000 0.465 108 L N 1.450 122.741 121.223 0.112 0.000 2.439 108 L HA 0.292 4.633 4.340 0.001 0.000 0.259 108 L C 1.655 178.561 176.870 0.060 0.000 1.129 108 L CA -0.540 54.356 54.840 0.094 0.000 0.803 108 L CB 0.880 43.019 42.059 0.134 0.000 1.161 108 L HN 0.990 nan 8.230 nan 0.000 0.462 109 Q N 1.418 121.248 119.800 0.050 0.000 2.084 109 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 109 Q C 1.187 177.208 176.000 0.036 0.000 0.978 109 Q CA 2.009 57.837 55.803 0.042 0.000 0.844 109 Q CB -0.111 28.649 28.738 0.036 0.000 0.898 109 Q HN 0.758 nan 8.270 nan 0.000 0.426 110 D N -1.863 118.559 120.400 0.037 0.000 2.358 110 D HA 0.058 4.699 4.640 0.001 0.000 0.241 110 D C 1.120 177.429 176.300 0.014 0.000 1.094 110 D CA 0.906 54.922 54.000 0.027 0.000 0.907 110 D CB -0.289 40.530 40.800 0.031 0.000 0.893 110 D HN 0.412 nan 8.370 nan 0.000 0.528 111 G N 0.188 108.995 108.800 0.012 0.000 2.490 111 G HA2 -0.329 3.631 3.960 0.001 0.000 0.214 111 G HA3 -0.329 3.631 3.960 0.001 0.000 0.214 111 G C 0.469 175.341 174.900 -0.047 0.000 1.151 111 G CA -0.154 44.938 45.100 -0.013 0.000 0.684 111 G HN 0.476 nan 8.290 nan 0.000 0.518 112 R N 0.353 120.816 120.500 -0.062 0.000 2.587 112 R HA 0.302 4.643 4.340 0.001 0.000 0.268 112 R C -0.329 175.839 176.300 -0.220 0.000 0.978 112 R CA 0.957 56.944 56.100 -0.187 0.000 1.097 112 R CB 0.475 30.689 30.300 -0.143 0.000 0.917 112 R HN 0.280 nan 8.270 nan 0.000 0.414 113 V N 4.494 124.149 119.914 -0.431 0.000 2.638 113 V HA 0.490 4.611 4.120 0.001 0.000 0.306 113 V C -0.809 174.996 176.094 -0.481 0.000 1.052 113 V CA -0.653 61.481 62.300 -0.277 0.000 0.885 113 V CB 1.511 33.240 31.823 -0.156 0.000 0.999 113 V HN 0.511 nan 8.190 nan 0.000 0.424 114 F N 1.133 121.087 119.950 0.008 0.000 2.588 114 F HA 0.546 5.073 4.527 0.001 0.000 0.314 114 F C 0.224 176.028 175.800 0.006 0.000 1.069 114 F CA -0.711 57.288 58.000 -0.001 0.000 0.931 114 F CB 1.818 40.811 39.000 -0.012 0.000 1.260 114 F HN 0.415 nan 8.300 nan 0.000 0.465 115 E N 1.150 121.478 120.200 0.214 0.000 2.277 115 E HA 0.734 5.084 4.350 0.001 0.000 0.274 115 E C -1.242 175.420 176.600 0.103 0.000 1.022 115 E CA -0.576 55.896 56.400 0.120 0.000 0.853 115 E CB 1.631 31.375 29.700 0.074 0.000 1.086 115 E HN 0.739 nan 8.360 nan 0.000 0.397 116 A N 3.376 126.235 122.820 0.065 0.000 2.413 116 A HA 0.509 4.830 4.320 0.001 0.000 0.307 116 A C -1.439 176.154 177.584 0.016 0.000 1.087 116 A CA -0.738 51.314 52.037 0.026 0.000 0.750 116 A CB 1.213 20.225 19.000 0.020 0.000 1.296 116 A HN 0.503 nan 8.150 nan 0.000 0.423 117 L N 1.896 123.118 121.223 -0.002 0.000 2.289 117 L HA 0.525 4.865 4.340 0.001 0.000 0.285 117 L C -0.630 176.252 176.870 0.019 0.000 1.049 117 L CA -0.395 54.449 54.840 0.008 0.000 0.804 117 L CB 1.067 43.126 42.059 -0.001 0.000 1.195 117 L HN 0.676 nan 8.230 nan 0.000 0.428 118 L N 6.463 127.701 121.223 0.025 0.000 2.325 118 L HA 0.145 4.485 4.340 0.001 0.000 0.284 118 L C 1.040 177.933 176.870 0.039 0.000 1.089 118 L CA -0.106 54.752 54.840 0.030 0.000 0.836 118 L CB 1.434 43.508 42.059 0.025 0.000 1.184 118 L HN 0.825 nan 8.230 nan 0.000 0.444 119 V N 3.805 123.753 119.914 0.056 0.000 3.052 119 V HA 0.470 4.590 4.120 0.001 0.000 0.254 119 V C 0.675 176.791 176.094 0.037 0.000 1.100 119 V CA 1.163 63.501 62.300 0.063 0.000 1.112 119 V CB 0.013 31.906 31.823 0.117 0.000 0.738 119 V HN 0.889 nan 8.190 nan 0.000 0.469 120 G N -0.376 108.441 108.800 0.029 0.000 2.320 120 G HA2 0.482 4.442 3.960 0.001 0.000 0.297 120 G HA3 0.482 4.442 3.960 0.001 0.000 0.297 120 G C -0.848 174.060 174.900 0.013 0.000 1.344 120 G CA 0.020 45.130 45.100 0.017 0.000 0.851 120 G HN 1.390 nan 8.290 nan 0.000 0.567 121 S N -1.239 114.469 115.700 0.012 0.000 2.625 121 S HA 0.797 5.267 4.470 0.001 0.000 0.271 121 S C -2.011 172.599 174.600 0.016 0.000 1.161 121 S CA -0.386 57.823 58.200 0.015 0.000 0.820 121 S CB 2.586 65.801 63.200 0.024 0.000 1.137 121 S HN 1.159 nan 8.310 nan 0.000 0.470 122 D N -0.378 120.037 120.400 0.024 0.000 2.479 122 D HA 0.551 5.191 4.640 0.001 0.000 0.246 122 D C 0.591 176.935 176.300 0.072 0.000 1.336 122 D CA -0.407 53.608 54.000 0.025 0.000 0.967 122 D CB 1.792 42.587 40.800 -0.008 0.000 1.275 122 D HN 0.321 nan 8.370 nan 0.000 0.577 123 S N 2.283 118.040 115.700 0.096 0.000 2.359 123 S HA -0.162 4.308 4.470 0.001 0.000 0.224 123 S C 1.782 176.542 174.600 0.266 0.000 1.035 123 S CA 0.567 58.877 58.200 0.183 0.000 1.018 123 S CB -0.194 63.097 63.200 0.152 0.000 0.876 123 S HN 0.579 nan 8.310 nan 0.000 0.448 124 L N 1.557 122.863 121.223 0.137 0.000 2.081 124 L HA -0.158 4.182 4.340 0.001 0.000 0.212 124 L C 2.333 179.242 176.870 0.065 0.000 1.080 124 L CA 2.014 56.923 54.840 0.114 0.000 0.754 124 L CB -0.710 41.277 42.059 -0.120 0.000 0.893 124 L HN 0.545 nan 8.230 nan 0.000 0.433 125 T N -5.931 108.625 114.554 0.003 0.000 3.044 125 T HA 0.160 4.510 4.350 0.001 0.000 0.260 125 T C 0.789 175.501 174.700 0.020 0.000 1.019 125 T CA 0.322 62.345 62.100 -0.128 0.000 0.921 125 T CB -0.009 68.761 68.868 -0.164 0.000 1.053 125 T HN 0.282 nan 8.240 nan 0.000 0.533 126 D N 0.458 121.013 120.400 0.258 0.000 2.751 126 D HA -0.147 4.494 4.640 0.001 0.000 0.233 126 D C -0.546 175.834 176.300 0.133 0.000 1.149 126 D CA 0.478 54.678 54.000 0.332 0.000 0.682 126 D CB -1.808 39.346 40.800 0.591 0.000 1.068 126 D HN 0.610 nan 8.370 nan 0.000 0.429 127 L N -0.748 120.507 121.223 0.053 0.000 2.322 127 L HA 0.889 5.230 4.340 0.001 0.000 0.269 127 L C 0.540 177.411 176.870 0.002 0.000 1.012 127 L CA -0.511 54.330 54.840 0.002 0.000 0.815 127 L CB 1.847 43.886 42.059 -0.033 0.000 1.295 127 L HN 0.141 nan 8.230 nan 0.000 0.438 128 A N 1.504 124.317 122.820 -0.012 0.000 2.556 128 A HA 0.839 5.160 4.320 0.001 0.000 0.294 128 A C -1.501 176.082 177.584 -0.002 0.000 1.091 128 A CA -0.486 51.547 52.037 -0.006 0.000 0.704 128 A CB 2.056 21.049 19.000 -0.011 0.000 1.300 128 A HN 0.324 nan 8.150 nan 0.000 0.406 129 V N 1.544 121.466 119.914 0.013 0.000 2.604 129 V HA 0.567 4.687 4.120 0.001 0.000 0.305 129 V C -0.475 175.656 176.094 0.061 0.000 1.043 129 V CA -0.333 61.991 62.300 0.040 0.000 0.888 129 V CB 1.447 33.294 31.823 0.040 0.000 0.995 129 V HN 0.769 nan 8.190 nan 0.000 0.429 130 L N 3.297 124.561 121.223 0.067 0.000 2.319 130 L HA 0.769 5.109 4.340 0.001 0.000 0.267 130 L C -0.649 176.242 176.870 0.035 0.000 1.011 130 L CA -0.995 53.870 54.840 0.041 0.000 0.818 130 L CB 2.253 44.316 42.059 0.006 0.000 1.316 130 L HN 0.510 nan 8.230 nan 0.000 0.432 131 K N 2.497 122.873 120.400 -0.040 0.000 2.443 131 K HA 0.691 5.011 4.320 0.001 0.000 0.252 131 K C -1.331 175.149 176.600 -0.199 0.000 0.933 131 K CA -0.369 55.796 56.287 -0.203 0.000 0.792 131 K CB 1.527 33.880 32.500 -0.244 0.000 1.185 131 K HN 0.556 nan 8.250 nan 0.000 0.425 132 I N -0.068 120.327 120.570 -0.291 0.000 2.689 132 I HA 0.609 4.780 4.170 0.001 0.000 0.299 132 I C -1.011 174.890 176.117 -0.361 0.000 1.059 132 I CA -1.030 60.089 61.300 -0.302 0.000 1.055 132 I CB 2.423 40.149 38.000 -0.457 0.000 1.243 132 I HN 0.381 nan 8.210 nan 0.000 0.425 133 N N 3.984 122.531 118.700 -0.255 0.000 2.527 133 N HA 0.639 5.380 4.740 0.001 0.000 0.236 133 N C -0.915 174.488 175.510 -0.178 0.000 0.999 133 N CA -0.197 52.740 53.050 -0.189 0.000 0.935 133 N CB 1.710 40.151 38.487 -0.075 0.000 1.132 133 N HN 0.807 nan 8.380 nan 0.000 0.511 134 A N 1.135 123.802 122.820 -0.256 0.000 2.291 134 A HA 0.412 4.733 4.320 0.001 0.000 0.311 134 A C 1.016 178.583 177.584 -0.028 0.000 1.224 134 A CA -0.645 51.317 52.037 -0.124 0.000 0.821 134 A CB 0.308 19.096 19.000 -0.354 0.000 1.172 134 A HN 0.596 nan 8.150 nan 0.000 0.494 135 T N -0.544 114.038 114.554 0.047 0.000 3.065 135 T HA 0.121 4.472 4.350 0.001 0.000 0.252 135 T C 1.203 175.923 174.700 0.033 0.000 1.099 135 T CA 0.985 63.100 62.100 0.025 0.000 1.063 135 T CB 0.177 69.062 68.868 0.029 0.000 0.948 135 T HN 0.819 nan 8.240 nan 0.000 0.506 136 G N 0.853 109.690 108.800 0.061 0.000 3.440 136 G HA2 0.501 4.462 3.960 0.001 0.000 0.263 136 G HA3 0.501 4.462 3.960 0.001 0.000 0.263 136 G C 0.684 175.610 174.900 0.042 0.000 1.236 136 G CA -0.235 44.896 45.100 0.052 0.000 0.927 136 G HN 0.963 nan 8.290 nan 0.000 0.530 137 G N -0.474 108.340 108.800 0.024 0.000 2.981 137 G HA2 -0.123 3.838 3.960 0.001 0.000 0.686 137 G HA3 -0.123 3.838 3.960 0.001 0.000 0.686 137 G C -0.537 174.373 174.900 0.017 0.000 1.068 137 G CA -0.559 44.549 45.100 0.012 0.000 0.806 137 G HN 0.547 nan 8.290 nan 0.000 0.568 138 L N 4.039 125.259 121.223 -0.005 0.000 2.319 138 L HA 0.717 5.057 4.340 0.001 0.000 0.267 138 L C -1.747 175.123 176.870 -0.002 0.000 1.011 138 L CA -2.249 52.587 54.840 -0.007 0.000 0.818 138 L CB 2.690 44.715 42.059 -0.057 0.000 1.316 138 L HN 0.502 nan 8.230 nan 0.000 0.432 139 P HA 0.209 nan 4.420 nan 0.000 0.293 139 P C -1.004 176.293 177.300 -0.004 0.000 1.300 139 P CA -0.286 62.817 63.100 0.005 0.000 0.792 139 P CB 1.238 32.947 31.700 0.015 0.000 0.925 140 T N 0.726 115.275 114.554 -0.008 0.000 2.940 140 T HA 0.490 4.840 4.350 0.001 0.000 0.288 140 T C 0.200 174.891 174.700 -0.015 0.000 1.033 140 T CA -0.989 61.105 62.100 -0.011 0.000 1.033 140 T CB 1.065 69.928 68.868 -0.010 0.000 1.079 140 T HN 0.194 nan 8.240 nan 0.000 0.496 141 I N 2.613 123.172 120.570 -0.019 0.000 2.588 141 I HA 0.348 4.518 4.170 0.001 0.000 0.283 141 I C -2.352 173.737 176.117 -0.047 0.000 1.119 141 I CA -2.168 59.113 61.300 -0.032 0.000 1.419 141 I CB 0.444 38.424 38.000 -0.034 0.000 1.394 141 I HN 0.506 nan 8.210 nan 0.000 0.562 142 P HA 0.323 nan 4.420 nan 0.000 0.271 142 P C -1.068 176.159 177.300 -0.122 0.000 1.216 142 P CA 0.237 63.294 63.100 -0.072 0.000 0.771 142 P CB 0.373 32.034 31.700 -0.065 0.000 0.864 143 I N 2.870 123.366 120.570 -0.124 0.000 2.569 143 I HA 0.331 4.501 4.170 0.001 0.000 0.290 143 I C -0.280 175.739 176.117 -0.162 0.000 1.088 143 I CA -0.551 60.633 61.300 -0.192 0.000 1.047 143 I CB 2.286 40.217 38.000 -0.115 0.000 1.237 143 I HN 0.219 nan 8.210 nan 0.000 0.421 144 N N 4.461 123.011 118.700 -0.250 0.000 2.617 144 N HA 0.352 5.092 4.740 0.001 0.000 0.263 144 N C 0.414 175.909 175.510 -0.024 0.000 1.074 144 N CA -0.198 52.780 53.050 -0.120 0.000 0.841 144 N CB 2.036 40.458 38.487 -0.108 0.000 1.221 144 N HN 0.782 nan 8.380 nan 0.000 0.529 145 A N 3.069 125.952 122.820 0.105 0.000 2.186 145 A HA -0.095 4.226 4.320 0.001 0.000 0.219 145 A C 1.785 179.488 177.584 0.198 0.000 1.159 145 A CA 1.137 53.329 52.037 0.257 0.000 0.680 145 A CB -0.003 19.090 19.000 0.154 0.000 0.787 145 A HN 0.676 nan 8.150 nan 0.000 0.467 146 R N -1.466 119.106 120.500 0.120 0.000 2.290 146 R HA 0.121 4.462 4.340 0.001 0.000 0.197 146 R C 0.697 177.052 176.300 0.090 0.000 0.913 146 R CA -0.228 55.923 56.100 0.086 0.000 1.040 146 R CB 0.097 30.427 30.300 0.050 0.000 0.992 146 R HN 0.336 nan 8.270 nan 0.000 0.500 147 R N 1.880 122.443 120.500 0.104 0.000 2.489 147 R HA 0.046 4.387 4.340 0.001 0.000 0.287 147 R C -0.509 175.853 176.300 0.103 0.000 1.053 147 R CA 0.073 56.217 56.100 0.073 0.000 1.036 147 R CB 0.884 31.189 30.300 0.009 0.000 0.966 147 R HN -0.069 nan 8.270 nan 0.000 0.432 148 V N 5.850 125.761 119.914 -0.006 0.000 2.347 148 V HA 0.572 4.693 4.120 0.001 0.000 0.280 148 V C -2.443 173.431 176.094 -0.366 0.000 1.021 148 V CA -2.590 59.640 62.300 -0.116 0.000 0.847 148 V CB 1.394 33.153 31.823 -0.107 0.000 0.990 148 V HN 0.769 nan 8.190 nan 0.000 0.444 149 P HA 0.302 nan 4.420 nan 0.000 0.268 149 P C -0.923 176.131 177.300 -0.410 0.000 1.205 149 P CA 0.388 63.369 63.100 -0.198 0.000 0.771 149 P CB 0.185 31.880 31.700 -0.008 0.000 0.858 150 H N 1.351 120.445 119.070 0.040 0.000 2.637 150 H HA 0.360 4.917 4.556 0.001 0.000 0.363 150 H C 0.396 175.735 175.328 0.018 0.000 1.131 150 H CA -0.810 55.254 56.048 0.026 0.000 1.183 150 H CB 1.154 30.929 29.762 0.022 0.000 1.637 150 H HN 0.298 nan 8.280 nan 0.000 0.531 151 I N 1.385 122.041 120.570 0.144 0.000 2.752 151 I HA -0.004 4.166 4.170 0.001 0.000 0.289 151 I C 1.361 177.520 176.117 0.071 0.000 1.197 151 I CA 1.488 62.835 61.300 0.078 0.000 1.432 151 I CB 0.317 38.353 38.000 0.059 0.000 1.359 151 I HN 1.028 nan 8.210 nan 0.000 0.571 152 G N 3.892 112.718 108.800 0.043 0.000 2.213 152 G HA2 -0.213 3.748 3.960 0.001 0.000 0.236 152 G HA3 -0.213 3.748 3.960 0.001 0.000 0.236 152 G C 0.015 174.935 174.900 0.033 0.000 0.991 152 G CA -0.460 44.658 45.100 0.031 0.000 0.629 152 G HN 0.585 nan 8.290 nan 0.000 0.517 153 D N 0.739 121.168 120.400 0.049 0.000 2.443 153 D HA 0.396 5.036 4.640 0.001 0.000 0.239 153 D C 0.933 177.228 176.300 -0.008 0.000 1.136 153 D CA 0.061 54.085 54.000 0.039 0.000 0.879 153 D CB 1.535 42.364 40.800 0.047 0.000 1.195 153 D HN 0.186 nan 8.370 nan 0.000 0.443 154 V N 2.495 122.391 119.914 -0.030 0.000 2.686 154 V HA 0.310 4.430 4.120 0.001 0.000 0.295 154 V C 0.483 176.491 176.094 -0.142 0.000 1.055 154 V CA -0.270 61.965 62.300 -0.109 0.000 1.050 154 V CB 1.272 32.995 31.823 -0.167 0.000 0.984 154 V HN 0.393 nan 8.190 nan 0.000 0.482 155 V N 3.508 123.321 119.914 -0.168 0.000 3.007 155 V HA 0.689 4.809 4.120 0.001 0.000 0.311 155 V C -0.922 175.067 176.094 -0.175 0.000 1.120 155 V CA -0.948 61.265 62.300 -0.144 0.000 0.980 155 V CB 2.094 33.869 31.823 -0.080 0.000 1.033 155 V HN 0.601 nan 8.190 nan 0.000 0.429 156 L N 2.734 123.873 121.223 -0.140 0.000 2.346 156 L HA 0.890 5.230 4.340 0.001 0.000 0.276 156 L C 0.270 177.103 176.870 -0.061 0.000 1.006 156 L CA -0.839 53.934 54.840 -0.111 0.000 0.817 156 L CB 1.946 43.947 42.059 -0.096 0.000 1.272 156 L HN 0.963 nan 8.230 nan 0.000 0.421 157 A N 5.110 127.904 122.820 -0.043 0.000 2.260 157 A HA 0.736 5.056 4.320 0.001 0.000 0.314 157 A C -0.486 177.092 177.584 -0.010 0.000 1.257 157 A CA -0.367 51.656 52.037 -0.022 0.000 0.871 157 A CB 0.223 19.213 19.000 -0.016 0.000 1.166 157 A HN 0.666 nan 8.150 nan 0.000 0.522 158 I N 2.808 123.375 120.570 -0.005 0.000 2.355 158 I HA 0.530 4.700 4.170 0.001 0.000 0.288 158 I C 0.632 176.753 176.117 0.008 0.000 0.999 158 I CA -0.294 61.007 61.300 0.003 0.000 1.163 158 I CB 2.014 40.014 38.000 -0.000 0.000 1.316 158 I HN 0.684 nan 8.210 nan 0.000 0.454 159 G N 4.196 113.005 108.800 0.016 0.000 2.590 159 G HA2 0.285 4.245 3.960 0.001 0.000 0.310 159 G HA3 0.285 4.245 3.960 0.001 0.000 0.310 159 G C -0.919 173.996 174.900 0.025 0.000 1.347 159 G CA -0.540 44.572 45.100 0.021 0.000 0.963 159 G HN 0.671 nan 8.290 nan 0.000 0.494 160 N N 3.214 121.925 118.700 0.018 0.000 3.091 160 N HA 0.274 5.015 4.740 0.001 0.000 0.255 160 N C -2.542 172.987 175.510 0.033 0.000 1.204 160 N CA -1.211 51.853 53.050 0.024 0.000 0.990 160 N CB 1.834 40.324 38.487 0.004 0.000 1.260 160 N HN 0.293 nan 8.380 nan 0.000 0.502 161 P HA 0.060 nan 4.420 nan 0.000 0.284 161 P C -1.170 176.235 177.300 0.175 0.000 1.258 161 P CA -0.354 62.802 63.100 0.093 0.000 0.824 161 P CB 1.123 32.871 31.700 0.080 0.000 1.038 162 Y N 3.424 123.759 120.300 0.057 0.000 2.849 162 Y HA 0.232 4.782 4.550 0.001 0.000 0.356 162 Y C 0.711 176.660 175.900 0.081 0.000 1.236 162 Y CA -0.439 57.724 58.100 0.106 0.000 1.508 162 Y CB -0.824 37.775 38.460 0.231 0.000 1.619 162 Y HN 0.399 nan 8.280 nan 0.000 0.513 163 N N 0.823 119.485 118.700 -0.064 0.000 1.944 163 N HA -0.020 4.720 4.740 0.001 0.000 0.255 163 N C -0.325 175.148 175.510 -0.062 0.000 1.272 163 N CA 0.132 53.105 53.050 -0.127 0.000 0.783 163 N CB 0.284 38.737 38.487 -0.057 0.000 1.379 163 N HN 0.365 nan 8.380 nan 0.000 0.517 164 L N 1.054 122.276 121.223 -0.003 0.000 3.520 164 L HA 0.416 4.757 4.340 0.001 0.000 0.323 164 L C 0.828 177.721 176.870 0.038 0.000 1.246 164 L CA 1.031 55.878 54.840 0.012 0.000 1.085 164 L CB 0.006 42.074 42.059 0.015 0.000 1.477 164 L HN 0.516 nan 8.230 nan 0.000 0.624 165 G N 1.175 110.016 108.800 0.068 0.000 2.782 165 G HA2 -0.297 3.664 3.960 0.001 0.000 0.228 165 G HA3 -0.297 3.664 3.960 0.001 0.000 0.228 165 G C -0.168 174.773 174.900 0.069 0.000 1.372 165 G CA -0.177 44.975 45.100 0.086 0.000 0.862 165 G HN 0.289 nan 8.290 nan 0.000 0.547 166 Q N 0.332 120.168 119.800 0.062 0.000 2.263 166 Q HA 0.440 4.781 4.340 0.001 0.000 0.289 166 Q C 0.815 176.838 176.000 0.038 0.000 1.061 166 Q CA 0.929 56.759 55.803 0.046 0.000 0.927 166 Q CB 0.125 28.887 28.738 0.040 0.000 1.154 166 Q HN 0.999 nan 8.270 nan 0.000 0.378 167 T N 2.433 117.008 114.554 0.034 0.000 2.823 167 T HA 0.692 5.042 4.350 0.001 0.000 0.279 167 T C -0.112 174.602 174.700 0.022 0.000 0.998 167 T CA -0.816 61.301 62.100 0.029 0.000 0.994 167 T CB 0.855 69.740 68.868 0.030 0.000 0.960 167 T HN 0.502 nan 8.240 nan 0.000 0.448 168 I N 3.179 123.762 120.570 0.021 0.000 2.466 168 I HA 0.507 4.677 4.170 0.001 0.000 0.289 168 I C -0.001 176.123 176.117 0.011 0.000 1.026 168 I CA -0.837 60.472 61.300 0.015 0.000 1.078 168 I CB 2.354 40.367 38.000 0.022 0.000 1.249 168 I HN 0.940 nan 8.210 nan 0.000 0.429 169 T N 2.020 116.572 114.554 -0.003 0.000 2.906 169 T HA 0.728 5.078 4.350 0.001 0.000 0.295 169 T C -0.841 173.837 174.700 -0.038 0.000 1.061 169 T CA -0.895 61.199 62.100 -0.010 0.000 1.000 169 T CB 2.188 71.052 68.868 -0.008 0.000 1.103 169 T HN 0.536 nan 8.240 nan 0.000 0.486 170 Q N 0.598 120.370 119.800 -0.046 0.000 2.387 170 Q HA 0.887 5.228 4.340 0.001 0.000 0.273 170 Q C -0.198 175.754 176.000 -0.081 0.000 1.089 170 Q CA -0.641 55.102 55.803 -0.099 0.000 0.824 170 Q CB 1.863 30.490 28.738 -0.185 0.000 1.367 170 Q HN 1.143 nan 8.270 nan 0.000 0.443 171 G N 0.919 109.656 108.800 -0.104 0.000 2.772 171 G HA2 0.674 4.634 3.960 0.001 0.000 0.284 171 G HA3 0.674 4.634 3.960 0.001 0.000 0.284 171 G C -1.240 173.608 174.900 -0.087 0.000 1.217 171 G CA -0.438 44.617 45.100 -0.076 0.000 0.831 171 G HN 1.133 nan 8.290 nan 0.000 0.523 172 I N -2.391 118.143 120.570 -0.061 0.000 3.264 172 I HA 0.683 4.853 4.170 0.001 0.000 0.315 172 I C -0.951 175.143 176.117 -0.039 0.000 1.154 172 I CA -1.482 59.789 61.300 -0.048 0.000 0.962 172 I CB 2.278 40.262 38.000 -0.027 0.000 1.265 172 I HN 0.376 nan 8.210 nan 0.000 0.463 173 I N 2.186 122.743 120.570 -0.021 0.000 2.416 173 I HA 0.150 4.320 4.170 0.001 0.000 0.288 173 I C 0.814 176.924 176.117 -0.011 0.000 1.051 173 I CA 0.178 61.470 61.300 -0.013 0.000 1.375 173 I CB 1.617 39.622 38.000 0.008 0.000 1.407 173 I HN 0.682 nan 8.210 nan 0.000 0.516 174 S N 4.742 120.425 115.700 -0.028 0.000 2.456 174 S HA 0.292 4.763 4.470 0.001 0.000 0.224 174 S C 0.508 175.102 174.600 -0.009 0.000 1.035 174 S CA 0.100 58.283 58.200 -0.027 0.000 0.940 174 S CB 0.372 63.537 63.200 -0.057 0.000 0.799 174 S HN 0.775 nan 8.310 nan 0.000 0.508 175 A N 0.907 123.725 122.820 -0.002 0.000 2.540 175 A HA 0.544 4.864 4.320 0.001 0.000 0.297 175 A C 0.765 178.369 177.584 0.032 0.000 1.056 175 A CA -0.313 51.736 52.037 0.021 0.000 0.700 175 A CB 0.497 19.514 19.000 0.028 0.000 1.280 175 A HN 0.116 nan 8.150 nan 0.000 0.398 176 T N -0.302 114.273 114.554 0.036 0.000 2.904 176 T HA 0.424 4.775 4.350 0.001 0.000 0.267 176 T C 1.388 176.114 174.700 0.044 0.000 1.059 176 T CA 1.315 63.434 62.100 0.032 0.000 1.137 176 T CB -0.617 68.261 68.868 0.017 0.000 0.879 176 T HN 2.727 nan 8.240 nan 0.000 0.467 177 G N 1.205 110.041 108.800 0.061 0.000 2.795 177 G HA2 -0.112 3.849 3.960 0.001 0.000 0.664 177 G HA3 -0.112 3.849 3.960 0.001 0.000 0.664 177 G C -0.846 174.081 174.900 0.045 0.000 1.381 177 G CA -0.800 44.352 45.100 0.086 0.000 0.853 177 G HN 0.679 nan 8.290 nan 0.000 0.545 178 R N -0.732 119.800 120.500 0.054 0.000 2.668 178 R HA 0.647 4.987 4.340 0.001 0.000 0.279 178 R C 1.320 177.610 176.300 -0.017 0.000 0.976 178 R CA -0.296 55.811 56.100 0.011 0.000 0.978 178 R CB 1.224 31.532 30.300 0.014 0.000 1.133 178 R HN 0.782 nan 8.270 nan 0.000 0.484 179 I N -2.229 118.307 120.570 -0.057 0.000 4.025 179 I HA 0.380 4.551 4.170 0.001 0.000 0.336 179 I C 0.605 176.669 176.117 -0.088 0.000 1.390 179 I CA -0.405 60.837 61.300 -0.097 0.000 1.099 179 I CB 0.884 38.793 38.000 -0.153 0.000 1.049 179 I HN 0.462 nan 8.210 nan 0.000 0.394 180 G N 0.974 109.735 108.800 -0.065 0.000 2.537 180 G HA2 0.398 4.358 3.960 0.001 0.000 0.273 180 G HA3 0.398 4.358 3.960 0.001 0.000 0.273 180 G C 0.467 175.320 174.900 -0.079 0.000 1.189 180 G CA -0.620 44.440 45.100 -0.067 0.000 0.881 180 G HN 0.226 nan 8.290 nan 0.000 0.535 181 L N -0.028 121.142 121.223 -0.087 0.000 2.217 181 L HA -0.022 4.318 4.340 0.001 0.000 0.211 181 L C 1.350 178.125 176.870 -0.159 0.000 1.107 181 L CA 0.133 54.905 54.840 -0.114 0.000 0.783 181 L CB -0.246 41.752 42.059 -0.102 0.000 0.919 181 L HN 0.467 nan 8.230 nan 0.000 0.442 182 N N 1.445 120.063 118.700 -0.136 0.000 2.411 182 N HA 0.002 4.742 4.740 0.001 0.000 0.261 182 N C -2.185 173.199 175.510 -0.209 0.000 1.248 182 N CA -1.004 51.943 53.050 -0.171 0.000 0.885 182 N CB 0.403 38.841 38.487 -0.080 0.000 1.062 182 N HN -0.042 nan 8.380 nan 0.000 0.471 183 P HA 0.017 nan 4.420 nan 0.000 0.265 183 P C -0.393 176.778 177.300 -0.215 0.000 1.187 183 P CA 0.169 62.995 63.100 -0.457 0.000 0.766 183 P CB 1.080 32.299 31.700 -0.801 0.000 0.820 184 T N -0.050 114.412 114.554 -0.153 0.000 3.304 184 T HA 0.378 4.728 4.350 0.001 0.000 0.269 184 T C 0.362 175.110 174.700 0.081 0.000 0.895 184 T CA 0.785 62.899 62.100 0.023 0.000 0.948 184 T CB -0.211 68.641 68.868 -0.025 0.000 1.242 184 T HN 0.874 nan 8.240 nan 0.000 0.522 185 G N 0.762 109.543 108.800 -0.032 0.000 2.692 185 G HA2 0.230 4.190 3.960 0.001 0.000 0.686 185 G HA3 0.230 4.190 3.960 0.001 0.000 0.686 185 G C 0.498 174.950 174.900 -0.747 0.000 1.243 185 G CA 0.191 45.207 45.100 -0.140 0.000 0.782 185 G HN 0.562 nan 8.290 nan 0.000 0.625 186 R N 0.317 120.191 120.500 -1.042 0.000 2.279 186 R HA -0.318 4.022 4.340 0.001 0.000 0.264 186 R C 2.645 178.625 176.300 -0.532 0.000 1.138 186 R CA 3.506 58.935 56.100 -1.117 0.000 0.981 186 R CB -1.685 28.125 30.300 -0.818 0.000 0.909 186 R HN 1.578 nan 8.270 nan 0.000 0.462 187 Q N -0.172 119.464 119.800 -0.273 0.000 2.217 187 Q HA -0.165 4.175 4.340 0.001 0.000 0.209 187 Q C 0.463 176.456 176.000 -0.012 0.000 0.988 187 Q CA 1.938 57.709 55.803 -0.052 0.000 0.878 187 Q CB -0.041 28.674 28.738 -0.038 0.000 0.909 187 Q HN 0.718 nan 8.270 nan 0.000 0.424 188 N N -0.445 118.194 118.700 -0.102 0.000 2.273 188 N HA 0.174 4.914 4.740 0.001 0.000 0.231 188 N C -0.884 174.754 175.510 0.212 0.000 1.134 188 N CA 0.052 53.121 53.050 0.031 0.000 0.856 188 N CB 0.310 38.807 38.487 0.016 0.000 1.068 188 N HN 0.169 nan 8.380 nan 0.000 0.510 189 F N 0.248 120.255 119.950 0.096 0.000 2.375 189 F HA 0.338 4.866 4.527 0.001 0.000 0.317 189 F C 1.046 176.925 175.800 0.131 0.000 1.124 189 F CA -1.269 56.794 58.000 0.106 0.000 1.050 189 F CB 1.168 40.280 39.000 0.187 0.000 1.314 189 F HN -0.171 nan 8.300 nan 0.000 0.511 190 L N 1.375 122.777 121.223 0.298 0.000 2.380 190 L HA 0.211 4.551 4.340 0.001 0.000 0.273 190 L C -0.871 176.076 176.870 0.128 0.000 1.138 190 L CA -0.240 54.693 54.840 0.156 0.000 0.832 190 L CB 0.782 42.893 42.059 0.087 0.000 1.124 190 L HN 0.597 nan 8.230 nan 0.000 0.454 191 Q N 3.291 123.098 119.800 0.012 0.000 2.309 191 Q HA 0.514 4.855 4.340 0.001 0.000 0.264 191 Q C -0.961 174.957 176.000 -0.137 0.000 1.008 191 Q CA -0.611 55.089 55.803 -0.172 0.000 0.853 191 Q CB 2.367 30.976 28.738 -0.216 0.000 1.314 191 Q HN 0.672 nan 8.270 nan 0.000 0.448 192 T N -0.388 114.054 114.554 -0.186 0.000 2.889 192 T HA 0.167 4.518 4.350 0.001 0.000 0.315 192 T C -0.976 173.649 174.700 -0.125 0.000 1.291 192 T CA -0.670 61.360 62.100 -0.117 0.000 1.028 192 T CB 1.092 69.915 68.868 -0.076 0.000 1.235 192 T HN 0.711 nan 8.240 nan 0.000 0.491 193 D N 1.688 122.036 120.400 -0.087 0.000 2.325 193 D HA 0.296 4.937 4.640 0.001 0.000 0.225 193 D C 0.749 177.015 176.300 -0.057 0.000 1.096 193 D CA -0.292 53.664 54.000 -0.073 0.000 0.844 193 D CB -0.226 40.542 40.800 -0.054 0.000 0.925 193 D HN 0.625 nan 8.370 nan 0.000 0.513 194 A N 0.828 123.613 122.820 -0.060 0.000 2.440 194 A HA 0.441 4.761 4.320 0.001 0.000 0.251 194 A C 0.684 178.245 177.584 -0.040 0.000 1.089 194 A CA -0.435 51.573 52.037 -0.048 0.000 0.779 194 A CB 0.224 19.193 19.000 -0.051 0.000 1.022 194 A HN 0.296 nan 8.150 nan 0.000 0.492 195 S N 2.667 118.351 115.700 -0.026 0.000 2.465 195 S HA 0.411 4.882 4.470 0.001 0.000 0.280 195 S C -0.113 174.481 174.600 -0.010 0.000 1.232 195 S CA -0.437 57.753 58.200 -0.018 0.000 1.066 195 S CB 0.068 63.262 63.200 -0.009 0.000 0.929 195 S HN 0.399 nan 8.310 nan 0.000 0.494 196 I N 3.685 124.251 120.570 -0.007 0.000 2.306 196 I HA 0.438 4.608 4.170 0.001 0.000 0.288 196 I C 0.296 176.407 176.117 -0.010 0.000 1.036 196 I CA -0.285 61.019 61.300 0.007 0.000 1.221 196 I CB 0.013 38.035 38.000 0.036 0.000 1.385 196 I HN 0.750 nan 8.210 nan 0.000 0.472 197 N N 3.305 121.996 118.700 -0.016 0.000 3.091 197 N HA 0.347 5.088 4.740 0.001 0.000 0.329 197 N C 1.226 176.709 175.510 -0.045 0.000 1.430 197 N CA -0.451 52.560 53.050 -0.064 0.000 0.755 197 N CB 1.109 39.585 38.487 -0.018 0.000 1.626 197 N HN 0.299 nan 8.380 nan 0.000 0.614 198 H N -0.543 118.550 119.070 0.039 0.000 2.390 198 H HA -0.061 4.495 4.556 0.001 0.000 0.298 198 H C 1.074 176.434 175.328 0.054 0.000 1.106 198 H CA 1.855 57.934 56.048 0.053 0.000 1.297 198 H CB -0.478 29.309 29.762 0.041 0.000 1.375 198 H HN 0.637 nan 8.280 nan 0.000 0.509 199 G N -0.475 108.419 108.800 0.157 0.000 2.956 199 G HA2 -0.127 3.834 3.960 0.001 0.000 0.207 199 G HA3 -0.127 3.834 3.960 0.001 0.000 0.207 199 G C 1.392 176.332 174.900 0.068 0.000 1.162 199 G CA 0.096 45.256 45.100 0.101 0.000 0.796 199 G HN 0.313 nan 8.290 nan 0.000 0.527 200 N N -0.505 118.234 118.700 0.064 0.000 2.503 200 N HA 0.060 4.800 4.740 0.001 0.000 0.210 200 N C 0.821 176.360 175.510 0.048 0.000 1.077 200 N CA -0.059 53.017 53.050 0.043 0.000 0.855 200 N CB 0.360 38.866 38.487 0.031 0.000 1.323 200 N HN 0.037 nan 8.380 nan 0.000 0.452 201 S N -0.270 115.474 115.700 0.073 0.000 2.626 201 S HA 0.285 4.755 4.470 0.001 0.000 0.303 201 S C 1.283 175.916 174.600 0.055 0.000 1.256 201 S CA 1.204 59.463 58.200 0.098 0.000 1.069 201 S CB -0.209 63.107 63.200 0.192 0.000 0.807 201 S HN 0.640 nan 8.310 nan 0.000 0.500 202 G N 3.136 111.956 108.800 0.033 0.000 2.217 202 G HA2 -0.190 3.770 3.960 0.001 0.000 0.246 202 G HA3 -0.190 3.770 3.960 0.001 0.000 0.246 202 G C 0.536 175.432 174.900 -0.007 0.000 0.990 202 G CA 0.194 45.288 45.100 -0.010 0.000 0.627 202 G HN 1.167 nan 8.290 nan 0.000 0.522 203 G N -0.003 108.801 108.800 0.006 0.000 2.535 203 G HA2 0.734 4.695 3.960 0.001 0.000 0.282 203 G HA3 0.734 4.695 3.960 0.001 0.000 0.282 203 G C 0.349 175.251 174.900 0.002 0.000 1.350 203 G CA 0.414 45.516 45.100 0.002 0.000 1.039 203 G HN 1.537 nan 8.290 nan 0.000 0.509 204 A N -0.932 121.886 122.820 -0.002 0.000 2.312 204 A HA 0.671 4.991 4.320 0.001 0.000 0.328 204 A C -0.596 176.982 177.584 -0.009 0.000 1.158 204 A CA -0.561 51.472 52.037 -0.007 0.000 0.821 204 A CB 1.132 20.123 19.000 -0.015 0.000 1.170 204 A HN 0.578 nan 8.150 nan 0.000 0.490 205 L N 3.869 125.086 121.223 -0.010 0.000 2.319 205 L HA 0.619 4.959 4.340 0.001 0.000 0.281 205 L C -0.722 176.129 176.870 -0.032 0.000 1.005 205 L CA -0.530 54.300 54.840 -0.017 0.000 0.828 205 L CB 1.262 43.320 42.059 -0.002 0.000 1.227 205 L HN 0.718 nan 8.230 nan 0.000 0.415 206 V N 1.890 121.774 119.914 -0.049 0.000 3.001 206 V HA 0.636 4.757 4.120 0.001 0.000 0.314 206 V C -0.310 175.741 176.094 -0.072 0.000 1.099 206 V CA -0.998 61.263 62.300 -0.065 0.000 0.989 206 V CB 1.844 33.631 31.823 -0.059 0.000 1.040 206 V HN 0.855 nan 8.190 nan 0.000 0.434 207 N N 1.125 119.782 118.700 -0.072 0.000 2.431 207 N HA 0.236 4.977 4.740 0.001 0.000 0.289 207 N C 1.163 176.646 175.510 -0.046 0.000 1.277 207 N CA 0.008 53.021 53.050 -0.061 0.000 0.972 207 N CB 0.156 38.618 38.487 -0.042 0.000 1.143 207 N HN 0.958 nan 8.380 nan 0.000 0.578 208 S N -1.496 114.196 115.700 -0.013 0.000 2.547 208 S HA 0.011 4.481 4.470 0.001 0.000 0.235 208 S C 1.253 175.898 174.600 0.075 0.000 0.980 208 S CA 0.230 58.474 58.200 0.072 0.000 0.941 208 S CB -0.764 62.547 63.200 0.184 0.000 0.763 208 S HN 0.516 nan 8.310 nan 0.000 0.532 209 L N 0.489 121.727 121.223 0.025 0.000 2.607 209 L HA 0.393 4.734 4.340 0.001 0.000 0.228 209 L C 1.811 178.678 176.870 -0.006 0.000 1.123 209 L CA 0.285 55.133 54.840 0.013 0.000 0.890 209 L CB -0.495 41.563 42.059 -0.003 0.000 1.103 209 L HN 0.543 nan 8.230 nan 0.000 0.468 210 G N 0.433 109.225 108.800 -0.014 0.000 2.176 210 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 210 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 210 G C 0.069 174.929 174.900 -0.065 0.000 0.979 210 G CA -0.171 44.911 45.100 -0.029 0.000 0.641 210 G HN 0.462 nan 8.290 nan 0.000 0.530 211 E N 0.003 120.148 120.200 -0.092 0.000 2.331 211 E HA 0.551 4.901 4.350 0.001 0.000 0.272 211 E C 0.769 177.246 176.600 -0.206 0.000 1.036 211 E CA -0.808 55.495 56.400 -0.163 0.000 0.864 211 E CB 1.577 31.162 29.700 -0.192 0.000 1.035 211 E HN 0.266 nan 8.360 nan 0.000 0.408 215 I N 1.327 121.903 120.570 0.011 0.000 2.339 215 I HA 0.264 4.434 4.170 0.001 0.000 0.290 215 I C 0.203 176.324 176.117 0.005 0.000 0.994 215 I CA -0.960 60.340 61.300 -0.001 0.000 1.191 215 I CB 0.795 38.783 38.000 -0.019 0.000 1.343 215 I HN 0.489 nan 8.210 nan 0.000 0.458 216 N N 3.469 122.183 118.700 0.023 0.000 2.458 216 N HA 0.169 4.909 4.740 0.001 0.000 0.258 216 N C -0.013 175.545 175.510 0.080 0.000 1.219 216 N CA 0.427 53.508 53.050 0.052 0.000 0.902 216 N CB 0.764 39.277 38.487 0.045 0.000 1.076 216 N HN 0.550 nan 8.380 nan 0.000 0.455 217 T N 2.040 116.674 114.554 0.134 0.000 2.916 217 T HA 0.265 4.616 4.350 0.001 0.000 0.298 217 T C -0.696 174.119 174.700 0.190 0.000 1.031 217 T CA -0.716 61.494 62.100 0.185 0.000 0.993 217 T CB 0.617 69.617 68.868 0.221 0.000 1.045 217 T HN 0.261 nan 8.240 nan 0.000 0.454 218 L N 4.644 125.928 121.223 0.101 0.000 2.485 218 L HA 0.281 4.621 4.340 0.001 0.000 0.279 218 L C 1.020 177.834 176.870 -0.094 0.000 1.124 218 L CA 0.070 54.893 54.840 -0.029 0.000 0.888 218 L CB 0.042 41.980 42.059 -0.203 0.000 1.217 218 L HN 0.981 nan 8.230 nan 0.000 0.464 219 S N 2.294 118.020 115.700 0.043 0.000 2.853 219 S HA -0.206 4.265 4.470 0.001 0.000 0.636 219 S C -0.395 174.051 174.600 -0.256 0.000 3.113 219 S CA 0.815 58.952 58.200 -0.106 0.000 3.314 219 S CB -0.190 62.936 63.200 -0.124 0.000 0.332 219 S HN 0.583 nan 8.310 nan 0.000 1.797 220 F N 0.219 119.903 119.950 -0.442 0.000 3.744 220 F HA 0.420 4.947 4.527 0.001 0.000 0.313 220 F C -0.417 175.124 175.800 -0.431 0.000 0.942 220 F CA 0.638 58.374 58.000 -0.440 0.000 0.795 220 F CB 0.216 38.938 39.000 -0.463 0.000 1.861 220 F HN 1.053 nan 8.300 nan 0.000 0.428 230 E N 0.466 120.700 120.200 0.057 0.000 2.226 230 E HA 0.148 4.499 4.350 0.001 0.000 0.238 230 E C 1.151 177.760 176.600 0.015 0.000 0.859 230 E CA 0.697 57.115 56.400 0.029 0.000 1.114 230 E CB -0.774 28.936 29.700 0.017 0.000 1.184 230 E HN 0.260 nan 8.360 nan 0.000 0.517 231 G N 1.647 110.445 108.800 -0.003 0.000 3.678 231 G HA2 0.374 4.334 3.960 0.001 0.000 0.287 231 G HA3 0.374 4.334 3.960 0.001 0.000 0.287 231 G C 0.026 174.899 174.900 -0.045 0.000 1.280 231 G CA -0.316 44.774 45.100 -0.016 0.000 1.118 231 G HN 0.235 nan 8.290 nan 0.000 0.563 232 I N 0.493 121.026 120.570 -0.062 0.000 2.436 232 I HA 0.718 4.888 4.170 0.001 0.000 0.289 232 I C 0.116 176.080 176.117 -0.256 0.000 1.010 232 I CA -0.903 60.296 61.300 -0.169 0.000 1.098 232 I CB 1.786 39.659 38.000 -0.211 0.000 1.266 232 I HN 0.048 nan 8.210 nan 0.000 0.434 233 G N 5.898 114.523 108.800 -0.291 0.000 2.461 233 G HA2 0.632 4.593 3.960 0.001 0.000 0.329 233 G HA3 0.632 4.593 3.960 0.001 0.000 0.329 233 G C -1.498 173.128 174.900 -0.457 0.000 1.170 233 G CA -0.448 44.521 45.100 -0.219 0.000 0.935 233 G HN 0.512 nan 8.290 nan 0.000 0.492 234 F N -0.268 119.740 119.950 0.097 0.000 2.561 234 F HA 0.772 5.299 4.527 0.001 0.000 0.321 234 F C 0.470 176.340 175.800 0.117 0.000 1.065 234 F CA -0.652 57.445 58.000 0.162 0.000 0.934 234 F CB 2.679 41.863 39.000 0.308 0.000 1.215 234 F HN 0.697 nan 8.300 nan 0.000 0.471 235 A N 1.844 124.817 122.820 0.256 0.000 2.572 235 A HA 0.776 5.097 4.320 0.001 0.000 0.295 235 A C -1.600 175.948 177.584 -0.061 0.000 1.072 235 A CA -0.674 51.410 52.037 0.079 0.000 0.691 235 A CB 1.253 20.283 19.000 0.049 0.000 1.291 235 A HN 0.534 nan 8.150 nan 0.000 0.404 236 I N 2.001 122.452 120.570 -0.198 0.000 2.396 236 I HA 0.261 4.431 4.170 0.001 0.000 0.289 236 I C -2.240 173.799 176.117 -0.130 0.000 1.056 236 I CA -2.175 58.922 61.300 -0.338 0.000 1.365 236 I CB 0.437 38.233 38.000 -0.340 0.000 1.407 236 I HN 0.278 nan 8.210 nan 0.000 0.509 237 P HA -0.072 nan 4.420 nan 0.000 0.264 237 P C 0.915 178.167 177.300 -0.081 0.000 1.183 237 P CA 0.091 63.154 63.100 -0.062 0.000 0.763 237 P CB 0.227 31.862 31.700 -0.108 0.000 0.807 238 F N 2.867 122.782 119.950 -0.058 0.000 2.161 238 F HA -0.261 4.267 4.527 0.000 0.000 0.300 238 F C 1.627 177.394 175.800 -0.055 0.000 1.089 238 F CA 1.348 59.314 58.000 -0.056 0.000 1.282 238 F CB -1.363 37.609 39.000 -0.047 0.000 1.010 238 F HN 0.203 nan 8.300 nan 0.000 0.485 239 Q N 1.078 120.272 119.800 -1.010 0.000 2.124 239 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 239 Q C 2.430 178.248 176.000 -0.304 0.000 0.977 239 Q CA 1.848 57.230 55.803 -0.702 0.000 0.850 239 Q CB -0.529 27.797 28.738 -0.688 0.000 0.901 239 Q HN 0.624 nan 8.270 nan 0.000 0.429 240 L N -0.264 120.812 121.223 -0.246 0.000 2.044 240 L HA -0.092 4.248 4.340 0.001 0.000 0.205 240 L C 2.136 178.932 176.870 -0.123 0.000 1.075 240 L CA 1.137 55.881 54.840 -0.160 0.000 0.747 240 L CB -0.475 41.495 42.059 -0.148 0.000 0.903 240 L HN 0.321 nan 8.230 nan 0.000 0.435 241 A N -0.853 121.904 122.820 -0.105 0.000 1.940 241 A HA -0.230 4.091 4.320 0.001 0.000 0.219 241 A C 2.205 179.763 177.584 -0.043 0.000 1.176 241 A CA 2.391 54.388 52.037 -0.066 0.000 0.631 241 A CB -0.947 18.036 19.000 -0.028 0.000 0.814 241 A HN 0.452 nan 8.150 nan 0.000 0.446 242 T N -0.323 114.216 114.554 -0.025 0.000 2.746 242 T HA -0.115 4.236 4.350 0.001 0.000 0.267 242 T C 1.953 176.623 174.700 -0.051 0.000 1.039 242 T CA 1.755 63.847 62.100 -0.013 0.000 1.142 242 T CB -0.171 68.715 68.868 0.031 0.000 0.866 242 T HN 0.560 nan 8.240 nan 0.000 0.444 243 K N 0.126 120.484 120.400 -0.070 0.000 2.057 243 K HA 0.023 4.343 4.320 0.001 0.000 0.206 243 K C 1.112 177.668 176.600 -0.075 0.000 1.050 243 K CA 0.562 56.805 56.287 -0.074 0.000 0.935 243 K CB -0.094 32.356 32.500 -0.083 0.000 0.715 243 K HN 0.232 nan 8.250 nan 0.000 0.439 247 K N 1.107 121.457 120.400 -0.084 0.000 2.097 247 K HA 0.097 4.418 4.320 0.001 0.000 0.205 247 K C 2.135 178.697 176.600 -0.063 0.000 1.050 247 K CA 0.769 57.017 56.287 -0.065 0.000 0.938 247 K CB 0.218 32.685 32.500 -0.056 0.000 0.718 247 K HN 0.121 nan 8.250 nan 0.000 0.442 248 L N 0.657 121.838 121.223 -0.071 0.000 2.093 248 L HA -0.136 4.204 4.340 0.001 0.000 0.208 248 L C 2.269 179.098 176.870 -0.068 0.000 1.085 248 L CA 0.932 55.739 54.840 -0.056 0.000 0.755 248 L CB -0.287 41.743 42.059 -0.048 0.000 0.904 248 L HN 0.169 nan 8.230 nan 0.000 0.435 249 I N -0.519 119.974 120.570 -0.129 0.000 2.252 249 I HA -0.275 3.895 4.170 0.001 0.000 0.245 249 I C 2.738 178.803 176.117 -0.087 0.000 1.102 249 I CA 1.277 62.478 61.300 -0.165 0.000 1.385 249 I CB -0.194 37.577 38.000 -0.381 0.000 1.064 249 I HN 0.188 nan 8.210 nan 0.000 0.414 250 R N 0.325 120.777 120.500 -0.079 0.000 2.062 250 R HA -0.100 4.241 4.340 0.001 0.000 0.229 250 R C 1.304 177.589 176.300 -0.026 0.000 1.128 250 R CA 1.361 57.433 56.100 -0.046 0.000 0.960 250 R CB -0.061 30.212 30.300 -0.046 0.000 0.855 250 R HN 0.365 nan 8.270 nan 0.000 0.432 251 D N -2.089 118.296 120.400 -0.025 0.000 2.417 251 D HA 0.125 4.765 4.640 0.001 0.000 0.207 251 D C 1.024 177.320 176.300 -0.006 0.000 1.075 251 D CA 0.838 54.830 54.000 -0.013 0.000 0.851 251 D CB 1.333 42.126 40.800 -0.012 0.000 0.976 251 D HN 0.399 nan 8.370 nan 0.000 0.505 252 G N 2.272 111.067 108.800 -0.008 0.000 2.199 252 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 252 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 252 G C 0.492 175.393 174.900 0.001 0.000 0.982 252 G CA 0.645 45.746 45.100 0.002 0.000 0.632 252 G HN 0.528 nan 8.290 nan 0.000 0.529 253 R N -2.050 118.447 120.500 -0.005 0.000 2.741 253 R HA 0.664 5.005 4.340 0.001 0.000 0.274 253 R C -1.500 174.792 176.300 -0.012 0.000 1.029 253 R CA -0.816 55.282 56.100 -0.004 0.000 0.880 253 R CB 0.978 31.281 30.300 0.004 0.000 1.264 253 R HN 0.340 nan 8.270 nan 0.000 0.465 254 V N 2.211 122.116 119.914 -0.015 0.000 2.383 254 V HA 0.381 4.501 4.120 0.001 0.000 0.275 254 V C 0.047 176.132 176.094 -0.015 0.000 1.036 254 V CA -0.495 61.789 62.300 -0.026 0.000 0.889 254 V CB 1.132 32.929 31.823 -0.043 0.000 0.985 254 V HN 0.470 nan 8.190 nan 0.000 0.459 255 I N 6.341 126.905 120.570 -0.010 0.000 2.312 255 I HA 0.477 4.647 4.170 0.001 0.000 0.290 255 I C 0.309 176.432 176.117 0.010 0.000 1.008 255 I CA -0.351 60.955 61.300 0.009 0.000 1.226 255 I CB 0.931 38.938 38.000 0.012 0.000 1.371 255 I HN 0.481 nan 8.210 nan 0.000 0.468 256 R N 4.038 124.558 120.500 0.034 0.000 2.460 256 R HA 0.524 4.865 4.340 0.001 0.000 0.303 256 R C 0.191 176.561 176.300 0.117 0.000 0.968 256 R CA -0.695 55.425 56.100 0.034 0.000 0.889 256 R CB 1.867 32.138 30.300 -0.049 0.000 1.123 256 R HN 0.751 nan 8.270 nan 0.000 0.455 257 G N 1.505 110.363 108.800 0.096 0.000 2.483 257 G HA2 0.164 4.125 3.960 0.001 0.000 0.248 257 G HA3 0.164 4.125 3.960 0.001 0.000 0.248 257 G C -1.415 173.636 174.900 0.250 0.000 1.248 257 G CA 0.117 45.297 45.100 0.133 0.000 0.838 257 G HN 0.522 nan 8.290 nan 0.000 0.566 258 Y N 1.913 122.273 120.300 0.100 0.000 2.442 258 Y HA 0.555 5.106 4.550 0.001 0.000 0.344 258 Y C 0.139 176.070 175.900 0.052 0.000 0.976 258 Y CA -1.488 56.684 58.100 0.119 0.000 1.040 258 Y CB 1.987 40.505 38.460 0.097 0.000 1.228 258 Y HN 0.359 nan 8.280 nan 0.000 0.451 259 I N 3.024 123.224 120.570 -0.616 0.000 4.288 259 I HA 0.313 4.483 4.170 0.001 0.000 0.331 259 I C 0.679 176.329 176.117 -0.779 0.000 1.322 259 I CA 0.510 61.485 61.300 -0.542 0.000 1.149 259 I CB 0.485 38.344 38.000 -0.234 0.000 1.112 259 I HN 1.029 nan 8.210 nan 0.000 0.403 260 G N 3.282 111.246 108.800 -1.393 0.000 2.417 260 G HA2 -0.211 3.749 3.960 0.001 0.000 0.291 260 G HA3 -0.211 3.749 3.960 0.001 0.000 0.291 260 G C -0.467 174.314 174.900 -0.198 0.000 1.094 260 G CA 0.212 44.900 45.100 -0.686 0.000 1.146 260 G HN 0.353 nan 8.290 nan 0.000 0.519 261 I N -0.894 119.628 120.570 -0.079 0.000 2.775 261 I HA 0.570 4.740 4.170 0.001 0.000 0.295 261 I C 0.735 176.872 176.117 0.033 0.000 1.287 261 I CA -0.548 60.739 61.300 -0.022 0.000 1.029 261 I CB 2.391 40.364 38.000 -0.046 0.000 1.282 261 I HN 0.292 nan 8.210 nan 0.000 0.426 262 G N 3.155 111.972 108.800 0.028 0.000 4.250 262 G HA2 0.353 4.314 3.960 0.001 0.000 0.295 262 G HA3 0.353 4.314 3.960 0.001 0.000 0.295 262 G C 0.313 175.225 174.900 0.019 0.000 1.081 262 G CA -0.262 44.860 45.100 0.036 0.000 0.854 262 G HN 0.786 nan 8.290 nan 0.000 0.524 263 G N 0.452 109.259 108.800 0.011 0.000 2.346 263 G HA2 0.519 4.480 3.960 0.001 0.000 0.275 263 G HA3 0.519 4.480 3.960 0.001 0.000 0.275 263 G C 0.414 175.319 174.900 0.007 0.000 1.190 263 G CA 0.425 45.529 45.100 0.005 0.000 1.015 263 G HN 0.727 nan 8.290 nan 0.000 0.441 281 G N 0.448 109.246 108.800 -0.004 0.000 2.325 281 G HA2 0.352 4.313 3.960 0.001 0.000 0.297 281 G HA3 0.352 4.313 3.960 0.001 0.000 0.297 281 G C -1.702 173.196 174.900 -0.004 0.000 1.448 281 G CA -0.789 44.308 45.100 -0.005 0.000 0.838 281 G HN 0.094 nan 8.290 nan 0.000 0.579 282 I N 0.108 120.675 120.570 -0.006 0.000 2.493 282 I HA 0.488 4.658 4.170 0.001 0.000 0.298 282 I C -0.167 175.947 176.117 -0.005 0.000 0.998 282 I CA -1.223 60.075 61.300 -0.005 0.000 1.137 282 I CB 2.186 40.182 38.000 -0.006 0.000 1.310 282 I HN 0.194 nan 8.210 nan 0.000 0.445 283 V N 6.603 126.515 119.914 -0.003 0.000 2.333 283 V HA 0.175 4.296 4.120 0.001 0.000 0.274 283 V C 0.269 176.361 176.094 -0.003 0.000 1.028 283 V CA -0.711 61.587 62.300 -0.003 0.000 0.851 283 V CB 1.303 33.124 31.823 -0.002 0.000 1.000 283 V HN 0.399 nan 8.190 nan 0.000 0.456 284 V N 5.725 125.635 119.914 -0.006 0.000 2.617 284 V HA 0.012 4.132 4.120 0.001 0.000 0.304 284 V C 1.057 177.149 176.094 -0.002 0.000 1.040 284 V CA 0.539 62.835 62.300 -0.006 0.000 1.149 284 V CB 0.385 32.202 31.823 -0.010 0.000 0.914 284 V HN 0.943 nan 8.190 nan 0.000 0.487 285 N N 2.143 120.843 118.700 0.001 0.000 2.545 285 N HA 0.117 4.857 4.740 0.001 0.000 0.190 285 N C 0.439 175.951 175.510 0.002 0.000 1.043 285 N CA 0.317 53.368 53.050 0.002 0.000 0.879 285 N CB 0.444 38.934 38.487 0.005 0.000 1.210 285 N HN 0.765 nan 8.380 nan 0.000 0.437 286 E N -0.151 120.052 120.200 0.005 0.000 2.433 286 E HA 0.418 4.768 4.350 0.001 0.000 0.278 286 E C -1.604 175.000 176.600 0.006 0.000 0.976 286 E CA -0.459 55.944 56.400 0.006 0.000 0.793 286 E CB 2.380 32.086 29.700 0.011 0.000 1.311 286 E HN -0.246 nan 8.360 nan 0.000 0.460 287 V N 2.836 122.753 119.914 0.006 0.000 2.564 287 V HA 0.079 4.200 4.120 0.001 0.000 0.259 287 V C -0.245 175.857 176.094 0.014 0.000 0.936 287 V CA -0.590 61.710 62.300 0.001 0.000 0.867 287 V CB 0.733 32.549 31.823 -0.011 0.000 1.076 287 V HN 0.711 nan 8.190 nan 0.000 0.476 288 S N 3.783 119.506 115.700 0.039 0.000 2.631 288 S HA 0.005 4.475 4.470 0.001 0.000 0.311 288 S C -1.879 172.743 174.600 0.038 0.000 1.254 288 S CA -0.303 57.926 58.200 0.050 0.000 1.039 288 S CB -0.351 62.911 63.200 0.104 0.000 0.753 288 S HN 0.589 nan 8.310 nan 0.000 0.494 289 P HA 0.244 nan 4.420 nan 0.000 0.266 289 P C 0.453 177.766 177.300 0.022 0.000 1.215 289 P CA 1.438 64.547 63.100 0.015 0.000 0.763 289 P CB -0.449 31.254 31.700 0.005 0.000 0.806 290 D N 0.215 120.626 120.400 0.018 0.000 3.068 290 D HA -0.109 4.531 4.640 0.001 0.000 0.218 290 D C 0.592 176.916 176.300 0.039 0.000 1.145 290 D CA 0.849 54.861 54.000 0.021 0.000 0.896 290 D CB -1.727 39.083 40.800 0.016 0.000 1.105 290 D HN 0.779 nan 8.370 nan 0.000 0.423 291 G N -0.730 108.098 108.800 0.047 0.000 2.502 291 G HA2 0.672 4.632 3.960 0.001 0.000 0.305 291 G HA3 0.672 4.632 3.960 0.001 0.000 0.305 291 G C -0.456 174.435 174.900 -0.016 0.000 1.190 291 G CA -0.102 45.039 45.100 0.067 0.000 0.933 291 G HN 0.221 nan 8.290 nan 0.000 0.503 292 P HA -0.164 nan 4.420 nan 0.000 0.218 292 P C 1.461 178.706 177.300 -0.091 0.000 1.146 292 P CA 1.861 64.912 63.100 -0.082 0.000 0.813 292 P CB 0.316 31.945 31.700 -0.119 0.000 0.778 293 A N -0.021 122.726 122.820 -0.121 0.000 1.956 293 A HA 0.309 4.630 4.320 0.001 0.000 0.212 293 A C 2.452 180.004 177.584 -0.054 0.000 1.188 293 A CA 1.074 53.056 52.037 -0.092 0.000 0.675 293 A CB -1.188 17.744 19.000 -0.114 0.000 0.845 293 A HN 0.177 nan 8.150 nan 0.000 0.455 294 A N 0.801 123.596 122.820 -0.043 0.000 1.902 294 A HA -0.133 4.187 4.320 0.001 0.000 0.217 294 A C 1.170 178.744 177.584 -0.017 0.000 1.181 294 A CA 1.359 53.384 52.037 -0.020 0.000 0.623 294 A CB -0.540 18.456 19.000 -0.005 0.000 0.818 294 A HN 0.473 nan 8.150 nan 0.000 0.443 295 N N 0.667 119.357 118.700 -0.016 0.000 2.878 295 N HA 0.460 5.200 4.740 0.001 0.000 0.282 295 N C -0.092 175.408 175.510 -0.016 0.000 1.284 295 N CA 0.920 53.963 53.050 -0.012 0.000 1.053 295 N CB -0.033 38.450 38.487 -0.006 0.000 1.382 295 N HN 0.605 nan 8.380 nan 0.000 0.529 296 A N -1.312 121.497 122.820 -0.019 0.000 2.428 296 A HA 0.588 4.908 4.320 0.001 0.000 0.304 296 A C -0.273 177.299 177.584 -0.020 0.000 1.085 296 A CA -0.503 51.522 52.037 -0.020 0.000 0.605 296 A CB -0.301 18.684 19.000 -0.025 0.000 1.393 296 A HN 0.104 nan 8.150 nan 0.000 0.541 297 G N -0.412 108.377 108.800 -0.019 0.000 2.526 297 G HA2 0.628 4.589 3.960 0.001 0.000 0.293 297 G HA3 0.628 4.589 3.960 0.001 0.000 0.293 297 G C -0.074 174.813 174.900 -0.021 0.000 0.882 297 G CA 1.172 46.261 45.100 -0.018 0.000 1.656 297 G HN 2.322 nan 8.290 nan 0.000 0.474 298 I N 0.827 121.385 120.570 -0.020 0.000 2.748 298 I HA 0.537 4.708 4.170 0.001 0.000 0.283 298 I C -0.217 175.889 176.117 -0.018 0.000 1.653 298 I CA -0.758 60.529 61.300 -0.022 0.000 1.093 298 I CB 0.888 38.869 38.000 -0.031 0.000 1.545 298 I HN 0.407 nan 8.210 nan 0.000 0.429 299 Q N 2.839 122.630 119.800 -0.014 0.000 2.599 299 Q HA 0.473 4.813 4.340 0.001 0.000 0.229 299 Q C 1.255 177.250 176.000 -0.009 0.000 0.800 299 Q CA 2.146 57.943 55.803 -0.011 0.000 0.937 299 Q CB 1.878 30.610 28.738 -0.009 0.000 1.285 299 Q HN 1.726 nan 8.270 nan 0.000 0.600 300 V N -0.525 119.383 119.914 -0.009 0.000 4.033 300 V HA 0.136 4.257 4.120 0.001 0.000 0.166 300 V C -0.757 175.333 176.094 -0.006 0.000 1.446 300 V CA 0.268 62.564 62.300 -0.007 0.000 1.045 300 V CB 0.191 32.011 31.823 -0.005 0.000 1.088 300 V HN 0.165 nan 8.190 nan 0.000 0.585 301 N N 2.061 120.757 118.700 -0.006 0.000 2.321 301 N HA 0.222 4.962 4.740 0.001 0.000 0.242 301 N C -0.759 174.747 175.510 -0.006 0.000 1.141 301 N CA 0.006 53.052 53.050 -0.005 0.000 0.864 301 N CB 0.215 38.700 38.487 -0.004 0.000 1.100 301 N HN 0.632 nan 8.380 nan 0.000 0.510 302 D N 1.190 121.585 120.400 -0.008 0.000 2.350 302 D HA 0.066 4.706 4.640 0.001 0.000 0.249 302 D C 0.307 176.601 176.300 -0.009 0.000 1.119 302 D CA -0.100 53.895 54.000 -0.009 0.000 0.886 302 D CB 2.161 42.953 40.800 -0.012 0.000 1.195 302 D HN 0.087 nan 8.370 nan 0.000 0.437 303 L N 3.086 124.303 121.223 -0.009 0.000 2.255 303 L HA 0.245 4.586 4.340 0.001 0.000 0.289 303 L C -0.763 176.102 176.870 -0.010 0.000 1.046 303 L CA -0.733 54.102 54.840 -0.008 0.000 0.816 303 L CB 0.306 42.362 42.059 -0.006 0.000 1.197 303 L HN 0.192 nan 8.230 nan 0.000 0.427 304 I N 6.105 126.669 120.570 -0.011 0.000 2.471 304 I HA 0.067 4.238 4.170 0.001 0.000 0.286 304 I C 0.981 177.092 176.117 -0.010 0.000 1.079 304 I CA 0.572 61.864 61.300 -0.013 0.000 1.398 304 I CB 1.211 39.202 38.000 -0.016 0.000 1.403 304 I HN 0.616 nan 8.210 nan 0.000 0.530 305 I N 3.230 123.793 120.570 -0.010 0.000 3.265 305 I HA 0.109 4.279 4.170 0.001 0.000 0.282 305 I C 0.352 176.464 176.117 -0.009 0.000 1.207 305 I CA 0.375 61.669 61.300 -0.009 0.000 1.449 305 I CB -0.029 37.966 38.000 -0.008 0.000 1.121 305 I HN 0.728 nan 8.210 nan 0.000 0.442 306 S N -0.480 115.213 115.700 -0.011 0.000 2.586 306 S HA 0.537 5.007 4.470 0.001 0.000 0.277 306 S C -1.099 173.493 174.600 -0.014 0.000 1.131 306 S CA -0.893 57.300 58.200 -0.011 0.000 0.848 306 S CB 1.832 65.026 63.200 -0.010 0.000 1.091 306 S HN -0.186 nan 8.310 nan 0.000 0.453 307 V N 1.825 121.730 119.914 -0.015 0.000 2.540 307 V HA 0.620 4.741 4.120 0.001 0.000 0.302 307 V C 0.213 176.298 176.094 -0.015 0.000 1.035 307 V CA 0.247 62.537 62.300 -0.018 0.000 0.873 307 V CB 1.206 33.016 31.823 -0.021 0.000 0.992 307 V HN 1.284 nan 8.190 nan 0.000 0.428 308 D N 3.814 124.205 120.400 -0.015 0.000 2.751 308 D HA -0.235 4.405 4.640 0.001 0.000 0.233 308 D C 0.345 176.638 176.300 -0.011 0.000 1.149 308 D CA 1.221 55.214 54.000 -0.013 0.000 0.682 308 D CB -1.186 39.607 40.800 -0.012 0.000 1.068 308 D HN 0.872 nan 8.370 nan 0.000 0.429 309 N N -0.466 118.227 118.700 -0.011 0.000 2.708 309 N HA -0.217 4.523 4.740 0.001 0.000 0.255 309 N C -1.242 174.263 175.510 -0.009 0.000 1.046 309 N CA 1.545 54.590 53.050 -0.009 0.000 0.715 309 N CB -0.363 38.120 38.487 -0.008 0.000 0.895 309 N HN 0.619 nan 8.380 nan 0.000 0.545 310 K N -0.424 119.971 120.400 -0.009 0.000 2.535 310 K HA 0.344 4.664 4.320 0.001 0.000 0.251 310 K C -2.833 173.762 176.600 -0.008 0.000 0.942 310 K CA -1.841 54.441 56.287 -0.009 0.000 0.798 310 K CB 2.277 34.771 32.500 -0.009 0.000 1.267 310 K HN -0.183 nan 8.250 nan 0.000 0.434 311 P HA -0.127 nan 4.420 nan 0.000 0.253 311 P C -0.723 176.572 177.300 -0.007 0.000 1.159 311 P CA 0.364 63.460 63.100 -0.007 0.000 0.779 311 P CB 0.293 31.990 31.700 -0.006 0.000 0.745 312 A N 4.335 127.151 122.820 -0.008 0.000 3.118 312 A HA 0.116 4.437 4.320 0.001 0.000 0.256 312 A C 1.199 178.780 177.584 -0.006 0.000 1.667 312 A CA -0.123 51.909 52.037 -0.008 0.000 1.338 312 A CB -1.232 17.762 19.000 -0.010 0.000 1.127 312 A HN 0.383 nan 8.150 nan 0.000 0.634 313 I N 0.318 120.885 120.570 -0.005 0.000 2.060 313 I HA -0.107 4.064 4.170 0.001 0.000 0.233 313 I C 1.688 177.803 176.117 -0.003 0.000 1.054 313 I CA 1.749 63.047 61.300 -0.004 0.000 1.318 313 I CB -0.413 37.585 38.000 -0.003 0.000 1.054 313 I HN 0.428 nan 8.210 nan 0.000 0.395 314 S N -0.449 115.250 115.700 -0.003 0.000 2.525 314 S HA 0.611 5.081 4.470 0.001 0.000 0.290 314 S C 1.025 175.624 174.600 -0.001 0.000 1.152 314 S CA -0.275 57.925 58.200 -0.001 0.000 1.072 314 S CB 1.383 64.583 63.200 -0.001 0.000 1.027 314 S HN 0.321 nan 8.310 nan 0.000 0.500 315 A N 4.630 127.451 122.820 0.002 0.000 1.883 315 A HA -0.001 4.319 4.320 0.001 0.000 0.217 315 A C 2.020 179.607 177.584 0.006 0.000 1.186 315 A CA 1.399 53.438 52.037 0.004 0.000 0.624 315 A CB -0.977 18.027 19.000 0.008 0.000 0.822 315 A HN 0.860 nan 8.150 nan 0.000 0.444 316 L N -0.718 120.508 121.223 0.005 0.000 2.046 316 L HA -0.174 4.167 4.340 0.001 0.000 0.208 316 L C 2.691 179.559 176.870 -0.003 0.000 1.077 316 L CA 1.282 56.123 54.840 0.003 0.000 0.747 316 L CB -0.607 41.453 42.059 0.002 0.000 0.896 316 L HN 0.352 nan 8.230 nan 0.000 0.432 317 E N -0.288 119.909 120.200 -0.005 0.000 2.072 317 E HA -0.069 4.282 4.350 0.001 0.000 0.191 317 E C 1.180 177.774 176.600 -0.010 0.000 0.985 317 E CA 0.638 57.032 56.400 -0.009 0.000 0.801 317 E CB -0.439 29.256 29.700 -0.009 0.000 0.750 317 E HN 0.357 nan 8.360 nan 0.000 0.452 321 Q N 1.369 121.160 119.800 -0.016 0.000 2.167 321 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 321 Q C 1.712 177.707 176.000 -0.008 0.000 0.970 321 Q CA 1.328 57.123 55.803 -0.014 0.000 0.855 321 Q CB 0.392 29.122 28.738 -0.013 0.000 0.911 321 Q HN 0.077 nan 8.270 nan 0.000 0.438 322 V N 0.838 120.751 119.914 -0.001 0.000 2.453 322 V HA -0.165 3.955 4.120 0.001 0.000 0.247 322 V C 2.343 178.454 176.094 0.027 0.000 1.048 322 V CA 1.468 63.774 62.300 0.010 0.000 1.049 322 V CB -0.699 31.131 31.823 0.011 0.000 0.672 322 V HN 0.466 nan 8.190 nan 0.000 0.457 323 A N -0.170 122.661 122.820 0.019 0.000 1.978 323 A HA -0.245 4.076 4.320 0.001 0.000 0.220 323 A C 2.099 179.681 177.584 -0.005 0.000 1.170 323 A CA 2.002 54.043 52.037 0.007 0.000 0.636 323 A CB -0.404 18.567 19.000 -0.049 0.000 0.810 323 A HN 0.507 nan 8.150 nan 0.000 0.448 324 E N -0.529 119.664 120.200 -0.012 0.000 2.482 324 E HA 0.112 4.463 4.350 0.001 0.000 0.196 324 E C 0.074 176.671 176.600 -0.006 0.000 1.047 324 E CA -0.014 56.376 56.400 -0.016 0.000 0.869 324 E CB -0.270 29.416 29.700 -0.023 0.000 0.836 324 E HN 0.639 nan 8.360 nan 0.000 0.520 325 I N 1.639 122.212 120.570 0.004 0.000 2.365 325 I HA 0.197 4.368 4.170 0.001 0.000 0.291 325 I C 0.441 176.567 176.117 0.016 0.000 1.004 325 I CA -0.962 60.342 61.300 0.007 0.000 1.311 325 I CB 0.941 38.945 38.000 0.007 0.000 1.401 325 I HN -0.161 nan 8.210 nan 0.000 0.491 326 R N 8.043 128.549 120.500 0.010 0.000 2.522 326 R HA 0.201 4.541 4.340 0.001 0.000 0.284 326 R C -2.450 173.864 176.300 0.023 0.000 1.032 326 R CA -1.261 54.847 56.100 0.014 0.000 1.049 326 R CB 0.152 30.456 30.300 0.007 0.000 0.956 326 R HN 0.213 nan 8.270 nan 0.000 0.422 327 P HA 0.082 nan 4.420 nan 0.000 0.267 327 P C 0.248 177.564 177.300 0.026 0.000 1.200 327 P CA 1.016 64.140 63.100 0.040 0.000 0.772 327 P CB 0.748 32.477 31.700 0.048 0.000 0.855 328 G N 0.881 109.695 108.800 0.023 0.000 2.234 328 G HA2 -0.228 3.733 3.960 0.001 0.000 0.235 328 G HA3 -0.228 3.733 3.960 0.001 0.000 0.235 328 G C 0.345 175.250 174.900 0.009 0.000 0.997 328 G CA 0.032 45.141 45.100 0.015 0.000 0.623 328 G HN 0.589 nan 8.290 nan 0.000 0.514 329 S N -0.240 115.465 115.700 0.008 0.000 2.579 329 S HA 0.495 4.965 4.470 0.001 0.000 0.275 329 S C 0.290 174.890 174.600 -0.001 0.000 1.345 329 S CA 0.073 58.275 58.200 0.003 0.000 1.031 329 S CB 2.199 65.400 63.200 0.002 0.000 0.892 329 S HN 0.847 nan 8.310 nan 0.000 0.529 330 V N 4.089 124.001 119.914 -0.004 0.000 2.350 330 V HA 0.454 4.574 4.120 0.001 0.000 0.285 330 V C 0.024 176.112 176.094 -0.009 0.000 1.014 330 V CA -0.561 61.734 62.300 -0.007 0.000 0.831 330 V CB 0.370 32.189 31.823 -0.006 0.000 1.000 330 V HN 0.776 nan 8.190 nan 0.000 0.433 331 I N 3.435 123.997 120.570 -0.013 0.000 2.693 331 I HA 0.774 4.945 4.170 0.001 0.000 0.303 331 I C -2.700 173.408 176.117 -0.016 0.000 1.025 331 I CA -2.765 58.526 61.300 -0.014 0.000 1.086 331 I CB 2.860 40.851 38.000 -0.015 0.000 1.268 331 I HN 0.334 nan 8.210 nan 0.000 0.440 332 P HA 0.203 nan 4.420 nan 0.000 0.287 332 P C -0.797 176.493 177.300 -0.016 0.000 1.281 332 P CA -0.254 62.837 63.100 -0.014 0.000 0.781 332 P CB 1.779 33.472 31.700 -0.011 0.000 0.903 333 V N 5.133 125.035 119.914 -0.019 0.000 2.325 333 V HA 0.109 4.230 4.120 0.001 0.000 0.280 333 V C 0.497 176.581 176.094 -0.017 0.000 1.016 333 V CA -0.832 61.456 62.300 -0.020 0.000 0.818 333 V CB 1.684 33.490 31.823 -0.027 0.000 1.019 333 V HN 0.286 nan 8.190 nan 0.000 0.434 334 V N 6.473 126.378 119.914 -0.015 0.000 2.521 334 V HA 0.297 4.418 4.120 0.001 0.000 0.286 334 V C 0.356 176.443 176.094 -0.013 0.000 1.034 334 V CA 0.276 62.569 62.300 -0.012 0.000 1.045 334 V CB 1.104 32.921 31.823 -0.010 0.000 0.974 334 V HN 0.610 nan 8.190 nan 0.000 0.480 342 L N 3.865 125.084 121.223 -0.007 0.000 2.315 342 L HA 0.630 4.970 4.340 0.001 0.000 0.278 342 L C -0.511 176.354 176.870 -0.010 0.000 1.088 342 L CA 0.223 55.058 54.840 -0.008 0.000 0.899 342 L CB 0.783 42.837 42.059 -0.009 0.000 1.277 342 L HN 0.430 nan 8.230 nan 0.000 0.431 343 T N 6.031 120.579 114.554 -0.009 0.000 2.851 343 T HA 0.474 4.824 4.350 0.001 0.000 0.298 343 T C -0.131 174.563 174.700 -0.011 0.000 0.977 343 T CA 0.147 62.241 62.100 -0.010 0.000 1.126 343 T CB 0.296 69.158 68.868 -0.009 0.000 0.916 343 T HN 0.413 nan 8.240 nan 0.000 0.529 344 L N 3.514 124.729 121.223 -0.014 0.000 2.438 344 L HA 0.360 4.700 4.340 0.001 0.000 0.270 344 L C -0.186 176.674 176.870 -0.017 0.000 0.972 344 L CA -1.139 53.691 54.840 -0.015 0.000 0.831 344 L CB 1.989 44.037 42.059 -0.018 0.000 1.273 344 L HN 0.364 nan 8.230 nan 0.000 0.405 345 Q N 3.469 123.260 119.800 -0.015 0.000 2.307 345 Q HA 0.390 4.730 4.340 0.001 0.000 0.259 345 Q C -0.632 175.357 176.000 -0.019 0.000 0.998 345 Q CA -0.187 55.606 55.803 -0.015 0.000 0.923 345 Q CB 2.134 30.865 28.738 -0.012 0.000 1.196 345 Q HN 0.339 nan 8.270 nan 0.000 0.416 346 V N 2.337 122.238 119.914 -0.022 0.000 2.540 346 V HA 0.396 4.517 4.120 0.001 0.000 0.302 346 V C 0.253 176.333 176.094 -0.024 0.000 1.035 346 V CA -0.904 61.379 62.300 -0.029 0.000 0.873 346 V CB 1.899 33.697 31.823 -0.043 0.000 0.992 346 V HN 0.821 nan 8.190 nan 0.000 0.428 347 T N 3.350 117.891 114.554 -0.020 0.000 2.753 347 T HA 0.598 4.948 4.350 0.001 0.000 0.297 347 T C -0.164 174.530 174.700 -0.011 0.000 0.981 347 T CA -0.366 61.727 62.100 -0.011 0.000 0.956 347 T CB 0.109 68.975 68.868 -0.004 0.000 0.936 347 T HN 0.390 nan 8.240 nan 0.000 0.463 348 I N 3.666 124.231 120.570 -0.007 0.000 2.710 348 I HA 0.089 4.259 4.170 0.001 0.000 0.286 348 I C 1.039 177.179 176.117 0.038 0.000 1.181 348 I CA -0.002 61.300 61.300 0.003 0.000 1.430 348 I CB 0.586 38.591 38.000 0.009 0.000 1.367 348 I HN 0.648 nan 8.210 nan 0.000 0.577 349 Q N 4.400 124.247 119.800 0.079 0.000 2.385 349 Q HA 0.389 4.729 4.340 0.001 0.000 0.262 349 Q C -0.652 175.441 176.000 0.156 0.000 1.050 349 Q CA -0.895 54.977 55.803 0.115 0.000 0.903 349 Q CB 1.561 30.388 28.738 0.148 0.000 1.325 349 Q HN 0.514 nan 8.270 nan 0.000 0.485 350 E N 0.292 120.562 120.200 0.115 0.000 2.366 350 E HA 0.024 4.374 4.350 0.001 0.000 0.266 350 E C -1.297 175.371 176.600 0.114 0.000 1.051 350 E CA -0.334 56.133 56.400 0.111 0.000 0.884 350 E CB 0.559 30.296 29.700 0.062 0.000 1.006 350 E HN 0.416 nan 8.360 nan 0.000 0.417 351 Y N 4.719 125.022 120.300 0.005 0.000 2.721 351 Y HA 0.084 4.635 4.550 0.001 0.000 0.329 351 Y C -1.979 173.808 175.900 -0.188 0.000 1.211 351 Y CA -1.732 56.301 58.100 -0.111 0.000 1.512 351 Y CB 0.330 38.739 38.460 -0.085 0.000 1.249 351 Y HN 0.486 nan 8.280 nan 0.000 0.549 352 P HA -0.062 nan 4.420 nan 0.000 0.252 352 P C -1.106 176.008 177.300 -0.308 0.000 1.147 352 P CA 0.604 63.362 63.100 -0.571 0.000 0.779 352 P CB 0.026 31.252 31.700 -0.791 0.000 0.733 353 A N 3.636 126.378 122.820 -0.130 0.000 2.515 353 A HA 0.492 4.813 4.320 0.001 0.000 0.263 353 A C 0.819 178.380 177.584 -0.039 0.000 1.096 353 A CA 1.316 53.328 52.037 -0.042 0.000 0.769 353 A CB -1.120 17.866 19.000 -0.022 0.000 1.040 353 A HN 0.656 nan 8.150 nan 0.000 0.505 354 T N 0.108 114.651 114.554 -0.018 0.000 3.933 354 T HA 0.540 4.891 4.350 0.001 0.000 0.379 354 T C 0.058 174.707 174.700 -0.086 0.000 1.232 354 T CA 0.117 62.193 62.100 -0.039 0.000 1.122 354 T CB -0.350 68.558 68.868 0.067 0.000 1.239 354 T HN 1.331 nan 8.240 nan 0.000 0.475 355 N N 1.056 119.623 118.700 -0.220 0.000 2.362 355 N HA 0.170 4.910 4.740 0.001 0.000 0.211 355 N C 0.988 176.261 175.510 -0.395 0.000 1.170 355 N CA 0.094 53.036 53.050 -0.181 0.000 0.828 355 N CB -0.496 37.940 38.487 -0.084 0.000 1.034 355 N HN 0.765 nan 8.380 nan 0.000 0.475 356 H N -1.738 117.174 119.070 -0.263 0.000 2.539 356 H HA 0.030 4.586 4.556 0.001 0.000 0.269 356 H C 1.383 176.284 175.328 -0.711 0.000 0.980 356 H CA -0.059 55.617 56.048 -0.620 0.000 1.152 356 H CB -0.010 29.748 29.762 -0.007 0.000 1.407 356 H HN 0.661 nan 8.280 nan 0.000 0.564 357 H N 1.246 120.066 119.070 -0.417 0.000 2.352 357 H HA -0.120 4.436 4.556 0.001 0.000 0.299 357 H C 0.529 175.595 175.328 -0.435 0.000 1.097 357 H CA 1.183 56.986 56.048 -0.409 0.000 1.311 357 H CB 0.321 29.811 29.762 -0.453 0.000 1.377 357 H HN 0.423 nan 8.280 nan 0.000 0.504 358 H N -0.726 118.306 119.070 -0.062 0.000 2.568 358 H HA 0.110 4.667 4.556 0.001 0.000 0.302 358 H C 0.881 176.292 175.328 0.139 0.000 1.065 358 H CA -0.021 56.072 56.048 0.075 0.000 1.140 358 H CB -0.049 29.895 29.762 0.302 0.000 1.474 358 H HN 0.671 nan 8.280 nan 0.000 0.545 359 H N -0.962 118.076 119.070 -0.054 0.000 2.506 359 H HA -0.017 4.539 4.556 0.001 0.000 0.289 359 H C 1.062 176.414 175.328 0.041 0.000 1.009 359 H CA 0.548 56.549 56.048 -0.078 0.000 1.303 359 H CB 0.877 30.366 29.762 -0.455 0.000 1.453 359 H HN 0.409 nan 8.280 nan 0.000 0.526 360 H N 0.623 119.663 119.070 -0.050 0.000 3.844 360 H HA -0.178 4.379 4.556 0.001 0.000 0.156 360 H C -0.137 175.190 175.328 -0.001 0.000 0.843 360 H CA 1.036 57.053 56.048 -0.052 0.000 1.249 360 H CB -1.772 27.984 29.762 -0.009 0.000 0.886 360 H HN 0.630 nan 8.280 nan 0.000 0.444 361 H N 0.000 119.154 119.070 0.141 0.000 2.539 361 H HA 0.000 4.556 4.556 0.001 0.000 0.296 361 H CA 0.000 56.082 56.048 0.057 0.000 1.023 361 H CB 0.000 29.831 29.762 0.115 0.000 1.292 361 H HN 0.000 nan 8.280 nan 0.000 0.496