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 1yar_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.747 174.700 0.079 0.000 1.109 1 T CA 0.000 62.144 62.100 0.073 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.387 116.980 114.554 0.065 0.000 2.881 2 T HA 0.755 5.105 4.350 -0.000 0.000 0.291 2 T C -0.308 174.415 174.700 0.037 0.000 0.990 2 T CA -0.776 61.359 62.100 0.059 0.000 0.976 2 T CB 1.576 70.481 68.868 0.061 0.000 0.970 2 T HN 0.872 nan 8.240 nan 0.000 0.438 3 T N -0.248 114.325 114.554 0.031 0.000 2.906 3 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 3 T C -1.065 173.631 174.700 -0.007 0.000 1.061 3 T CA -0.838 61.275 62.100 0.021 0.000 1.000 3 T CB 1.995 70.889 68.868 0.044 0.000 1.103 3 T HN 0.527 nan 8.240 nan 0.000 0.486 4 V N 0.513 120.418 119.914 -0.015 0.000 2.971 4 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 4 V C -0.455 175.632 176.094 -0.010 0.000 1.130 4 V CA -0.000 62.272 62.300 -0.045 0.000 0.964 4 V CB 2.031 33.801 31.823 -0.088 0.000 1.029 4 V HN 1.511 nan 8.190 nan 0.000 0.427 5 G N 5.505 114.304 108.800 -0.002 0.000 2.687 5 G HA2 0.705 4.665 3.960 -0.000 0.000 0.301 5 G HA3 0.705 4.665 3.960 -0.000 0.000 0.301 5 G C -1.224 173.696 174.900 0.033 0.000 1.416 5 G CA -0.431 44.686 45.100 0.028 0.000 1.005 5 G HN 1.299 nan 8.290 nan 0.000 0.509 6 I N -0.079 120.518 120.570 0.045 0.000 2.740 6 I HA 0.862 5.032 4.170 -0.000 0.000 0.303 6 I C -0.024 176.154 176.117 0.102 0.000 1.044 6 I CA -0.936 60.413 61.300 0.082 0.000 1.064 6 I CB 2.722 40.796 38.000 0.124 0.000 1.249 6 I HN 0.478 nan 8.210 nan 0.000 0.433 7 T N 3.543 118.170 114.554 0.122 0.000 2.902 7 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 7 T C -0.312 174.499 174.700 0.185 0.000 1.009 7 T CA -0.654 61.509 62.100 0.105 0.000 1.051 7 T CB 1.788 70.679 68.868 0.038 0.000 0.999 7 T HN 0.638 nan 8.240 nan 0.000 0.474 8 L N 0.898 122.181 121.223 0.101 0.000 2.171 8 L HA 0.528 4.868 4.340 -0.000 0.000 0.253 8 L C 1.692 178.576 176.870 0.024 0.000 1.054 8 L CA -1.468 53.413 54.840 0.068 0.000 0.927 8 L CB 1.177 43.256 42.059 0.034 0.000 1.513 8 L HN 0.620 nan 8.230 nan 0.000 0.471 9 K N 0.066 120.468 120.400 0.003 0.000 2.034 9 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 9 K C -0.136 176.454 176.600 -0.017 0.000 1.051 9 K CA 1.781 58.062 56.287 -0.009 0.000 0.931 9 K CB -0.016 32.475 32.500 -0.014 0.000 0.715 9 K HN 0.491 nan 8.250 nan 0.000 0.446 10 D N -1.184 119.208 120.400 -0.012 0.000 2.760 10 D HA 0.290 4.930 4.640 -0.000 0.000 0.314 10 D C -1.115 175.184 176.300 -0.001 0.000 1.464 10 D CA 0.060 54.051 54.000 -0.014 0.000 0.797 10 D CB 1.193 41.986 40.800 -0.011 0.000 1.149 10 D HN 0.163 nan 8.370 nan 0.000 0.455 11 A N -0.088 122.735 122.820 0.005 0.000 2.572 11 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 11 A C -1.102 176.498 177.584 0.028 0.000 1.072 11 A CA -0.553 51.495 52.037 0.019 0.000 0.691 11 A CB 1.852 20.860 19.000 0.013 0.000 1.291 11 A HN -0.061 nan 8.150 nan 0.000 0.404 12 V N 1.763 121.700 119.914 0.038 0.000 2.604 12 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 12 V C -0.632 175.476 176.094 0.023 0.000 1.043 12 V CA -0.279 62.049 62.300 0.047 0.000 0.888 12 V CB 1.643 33.512 31.823 0.077 0.000 0.995 12 V HN 0.714 nan 8.190 nan 0.000 0.429 13 I N 4.988 125.572 120.570 0.024 0.000 2.436 13 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 13 I C -0.471 175.647 176.117 0.002 0.000 1.010 13 I CA -0.330 60.967 61.300 -0.006 0.000 1.098 13 I CB 1.861 39.859 38.000 -0.002 0.000 1.266 13 I HN 0.417 nan 8.210 nan 0.000 0.434 14 M N 5.332 124.922 119.600 -0.017 0.000 2.464 14 M HA 0.842 5.322 4.480 -0.000 0.000 0.308 14 M C -0.771 175.520 176.300 -0.016 0.000 1.127 14 M CA -0.585 54.719 55.300 0.006 0.000 0.913 14 M CB 2.613 35.243 32.600 0.050 0.000 1.689 14 M HN 0.666 nan 8.290 nan 0.000 0.445 15 A N 1.205 124.020 122.820 -0.008 0.000 2.594 15 A HA 0.948 5.268 4.320 -0.000 0.000 0.295 15 A C -0.708 176.870 177.584 -0.009 0.000 1.071 15 A CA -0.565 51.460 52.037 -0.019 0.000 0.685 15 A CB 1.906 20.889 19.000 -0.027 0.000 1.285 15 A HN 0.859 nan 8.150 nan 0.000 0.405 16 T N -1.438 113.108 114.554 -0.014 0.000 2.787 16 T HA 0.761 5.111 4.350 -0.000 0.000 0.297 16 T C -0.308 174.386 174.700 -0.009 0.000 1.221 16 T CA -0.191 61.906 62.100 -0.005 0.000 1.006 16 T CB 1.473 70.340 68.868 -0.002 0.000 1.328 16 T HN 1.017 nan 8.240 nan 0.000 0.509 17 E N 0.763 120.964 120.200 0.003 0.000 2.950 17 E HA 0.663 5.013 4.350 -0.000 0.000 0.234 17 E C 0.339 176.942 176.600 0.006 0.000 0.936 17 E CA -0.966 55.436 56.400 0.003 0.000 1.114 17 E CB 0.628 30.334 29.700 0.010 0.000 1.555 17 E HN 0.655 nan 8.360 nan 0.000 0.488 18 R N -1.405 119.103 120.500 0.015 0.000 2.519 18 R HA 0.263 4.603 4.340 -0.000 0.000 0.375 18 R C -0.085 176.241 176.300 0.044 0.000 0.926 18 R CA -0.383 55.728 56.100 0.019 0.000 1.166 18 R CB 0.687 30.992 30.300 0.008 0.000 1.626 18 R HN 0.291 nan 8.270 nan 0.000 0.529 19 R N 1.606 122.135 120.500 0.048 0.000 2.389 19 R HA 0.261 4.601 4.340 -0.000 0.000 0.295 19 R C -0.810 175.536 176.300 0.077 0.000 1.075 19 R CA 0.038 56.175 56.100 0.062 0.000 1.005 19 R CB 0.877 31.209 30.300 0.053 0.000 0.987 19 R HN -0.178 nan 8.270 nan 0.000 0.452 20 V N 4.752 124.726 119.914 0.100 0.000 2.407 20 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 20 V C -0.068 176.076 176.094 0.083 0.000 1.018 20 V CA -0.704 61.663 62.300 0.113 0.000 0.842 20 V CB 1.537 33.471 31.823 0.184 0.000 0.996 20 V HN 0.998 nan 8.190 nan 0.000 0.426 21 T N 2.105 116.701 114.554 0.070 0.000 2.940 21 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 21 T C -0.426 174.299 174.700 0.043 0.000 1.033 21 T CA -0.740 61.397 62.100 0.062 0.000 1.033 21 T CB 2.087 71.004 68.868 0.080 0.000 1.079 21 T HN 0.499 nan 8.240 nan 0.000 0.496 22 M N 2.310 121.932 119.600 0.037 0.000 2.023 22 M HA 0.309 4.789 4.480 -0.000 0.000 0.325 22 M C 0.230 176.592 176.300 0.104 0.000 0.963 22 M CA -0.114 55.208 55.300 0.036 0.000 0.928 22 M CB -0.172 32.397 32.600 -0.051 0.000 1.429 22 M HN 1.102 nan 8.290 nan 0.000 0.404 23 E N 1.433 121.683 120.200 0.083 0.000 3.357 23 E HA -0.398 3.952 4.350 -0.000 0.000 0.416 23 E C 0.330 176.989 176.600 0.098 0.000 1.565 23 E CA 2.685 59.136 56.400 0.085 0.000 1.422 23 E CB -0.577 29.172 29.700 0.081 0.000 1.536 23 E HN 1.011 nan 8.360 nan 0.000 0.459 24 N N 0.198 118.959 118.700 0.101 0.000 2.467 24 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 24 N C 0.258 175.849 175.510 0.136 0.000 1.106 24 N CA 0.146 53.247 53.050 0.086 0.000 0.892 24 N CB 0.110 38.620 38.487 0.039 0.000 0.969 24 N HN 0.104 nan 8.380 nan 0.000 0.454 25 F N 2.276 122.224 119.950 -0.003 0.000 2.444 25 F HA 0.382 4.909 4.527 -0.000 0.000 0.360 25 F C -0.160 175.626 175.800 -0.024 0.000 1.106 25 F CA -2.245 55.746 58.000 -0.016 0.000 1.170 25 F CB 0.182 39.170 39.000 -0.020 0.000 1.113 25 F HN -0.056 nan 8.300 nan 0.000 0.521 26 I N 8.411 129.225 120.570 0.407 0.000 2.329 26 I HA -0.036 4.134 4.170 -0.000 0.000 0.295 26 I C 1.137 177.329 176.117 0.125 0.000 1.109 26 I CA -0.184 61.233 61.300 0.195 0.000 1.297 26 I CB 0.575 38.649 38.000 0.123 0.000 1.433 26 I HN 0.578 nan 8.210 nan 0.000 0.509 27 M N 4.117 123.634 119.600 -0.138 0.000 2.193 27 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 27 M C 0.674 176.595 176.300 -0.631 0.000 1.071 27 M CA 1.505 56.490 55.300 -0.525 0.000 1.140 27 M CB -0.613 31.574 32.600 -0.688 0.000 1.369 27 M HN 0.458 nan 8.290 nan 0.000 0.423 28 H N -0.039 119.030 119.070 -0.003 0.000 2.759 28 H HA 0.337 4.893 4.556 -0.000 0.000 0.354 28 H C 0.099 175.440 175.328 0.022 0.000 1.074 28 H CA -0.321 55.732 56.048 0.008 0.000 1.226 28 H CB 1.587 31.349 29.762 -0.001 0.000 1.648 28 H HN 0.077 nan 8.280 nan 0.000 0.529 29 K N 0.911 121.387 120.400 0.127 0.000 2.356 29 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 29 K C 0.270 176.910 176.600 0.068 0.000 1.037 29 K CA 0.305 56.640 56.287 0.079 0.000 1.014 29 K CB 0.649 33.183 32.500 0.056 0.000 0.815 29 K HN 0.308 nan 8.250 nan 0.000 0.507 30 N N 1.138 119.885 118.700 0.078 0.000 2.610 30 N HA 0.094 4.834 4.740 -0.000 0.000 0.307 30 N C -0.444 175.080 175.510 0.023 0.000 1.813 30 N CA -0.037 53.037 53.050 0.040 0.000 0.901 30 N CB 1.401 39.905 38.487 0.029 0.000 1.354 30 N HN 0.091 nan 8.380 nan 0.000 0.491 31 G N 0.471 109.292 108.800 0.035 0.000 2.569 31 G HA2 0.129 4.089 3.960 -0.000 0.000 0.249 31 G HA3 0.129 4.089 3.960 -0.000 0.000 0.249 31 G C -0.058 174.835 174.900 -0.011 0.000 1.216 31 G CA -0.179 44.928 45.100 0.011 0.000 0.845 31 G HN 0.158 nan 8.290 nan 0.000 0.568 32 K N 0.165 120.554 120.400 -0.019 0.000 2.235 32 K HA 0.405 4.725 4.320 -0.000 0.000 0.266 32 K C 0.259 176.778 176.600 -0.135 0.000 0.980 32 K CA -0.630 55.574 56.287 -0.139 0.000 0.849 32 K CB 0.790 33.168 32.500 -0.204 0.000 1.098 32 K HN 0.421 nan 8.250 nan 0.000 0.445 33 K N 3.403 123.674 120.400 -0.216 0.000 2.477 33 K HA 0.143 4.463 4.320 -0.000 0.000 0.208 33 K C -0.736 175.812 176.600 -0.088 0.000 1.117 33 K CA -0.324 55.948 56.287 -0.026 0.000 1.039 33 K CB 0.632 33.150 32.500 0.030 0.000 0.937 33 K HN 0.324 nan 8.250 nan 0.000 0.570 34 L N 0.705 121.672 121.223 -0.427 0.000 2.381 34 L HA 0.558 4.897 4.340 -0.000 0.000 0.274 34 L C -1.714 174.853 176.870 -0.505 0.000 0.988 34 L CA -0.522 54.178 54.840 -0.233 0.000 0.824 34 L CB 0.901 42.904 42.059 -0.094 0.000 1.263 34 L HN -0.128 nan 8.230 nan 0.000 0.410 35 F N 2.519 122.514 119.950 0.075 0.000 2.569 35 F HA 0.447 4.974 4.527 -0.000 0.000 0.312 35 F C -0.057 175.668 175.800 -0.125 0.000 1.109 35 F CA -0.532 57.463 58.000 -0.009 0.000 0.919 35 F CB 1.940 40.920 39.000 -0.034 0.000 1.211 35 F HN 0.471 nan 8.300 nan 0.000 0.446 36 Q N 3.745 123.389 119.800 -0.261 0.000 2.286 36 Q HA 0.306 4.646 4.340 -0.000 0.000 0.267 36 Q C 0.541 176.394 176.000 -0.246 0.000 1.028 36 Q CA 0.045 55.436 55.803 -0.688 0.000 0.901 36 Q CB 0.746 28.809 28.738 -1.126 0.000 1.183 36 Q HN 0.871 nan 8.270 nan 0.000 0.392 37 I N -0.304 120.165 120.570 -0.168 0.000 4.139 37 I HA 0.491 4.661 4.170 -0.000 0.000 0.335 37 I C -0.079 175.976 176.117 -0.103 0.000 1.327 37 I CA -0.234 61.004 61.300 -0.104 0.000 1.112 37 I CB 0.647 38.611 38.000 -0.061 0.000 1.058 37 I HN 0.371 nan 8.210 nan 0.000 0.396 38 D N -0.204 120.129 120.400 -0.112 0.000 2.713 38 D HA 0.243 4.883 4.640 -0.000 0.000 0.306 38 D C 0.692 176.930 176.300 -0.104 0.000 1.299 38 D CA -0.086 53.870 54.000 -0.073 0.000 0.823 38 D CB 1.762 42.556 40.800 -0.011 0.000 1.353 38 D HN -0.161 nan 8.370 nan 0.000 0.447 39 T N -0.223 114.272 114.554 -0.098 0.000 2.665 39 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 39 T C 0.813 175.244 174.700 -0.450 0.000 1.035 39 T CA 1.614 63.536 62.100 -0.296 0.000 1.151 39 T CB -0.304 68.371 68.868 -0.321 0.000 0.862 39 T HN 0.376 nan 8.240 nan 0.000 0.438 40 Y N 0.995 121.346 120.300 0.085 0.000 2.713 40 Y HA 0.400 4.950 4.550 -0.000 0.000 0.269 40 Y C 0.145 176.134 175.900 0.150 0.000 1.106 40 Y CA -0.691 57.487 58.100 0.131 0.000 1.174 40 Y CB 0.303 38.825 38.460 0.104 0.000 1.186 40 Y HN -0.018 nan 8.280 nan 0.000 0.555 41 T N -0.026 114.648 114.554 0.201 0.000 2.921 41 T HA 0.693 5.043 4.350 -0.000 0.000 0.297 41 T C 0.153 174.935 174.700 0.138 0.000 1.013 41 T CA -0.814 61.389 62.100 0.172 0.000 0.990 41 T CB 1.798 70.722 68.868 0.093 0.000 1.023 41 T HN 0.379 nan 8.240 nan 0.000 0.447 42 G N 1.599 110.538 108.800 0.231 0.000 2.498 42 G HA2 0.785 4.745 3.960 -0.000 0.000 0.312 42 G HA3 0.785 4.745 3.960 -0.000 0.000 0.312 42 G C -1.423 173.592 174.900 0.193 0.000 1.230 42 G CA -0.780 44.480 45.100 0.267 0.000 0.968 42 G HN 0.720 nan 8.290 nan 0.000 0.481 43 M N 1.211 120.930 119.600 0.198 0.000 2.433 43 M HA 0.560 5.040 4.480 -0.000 0.000 0.290 43 M C -0.395 176.037 176.300 0.220 0.000 1.173 43 M CA -0.601 54.805 55.300 0.176 0.000 0.905 43 M CB 2.470 35.146 32.600 0.126 0.000 1.692 43 M HN 0.724 nan 8.290 nan 0.000 0.462 44 T N 2.251 116.908 114.554 0.171 0.000 2.940 44 T HA 0.811 5.161 4.350 -0.000 0.000 0.288 44 T C -0.416 174.379 174.700 0.157 0.000 1.033 44 T CA -0.837 61.363 62.100 0.167 0.000 1.033 44 T CB 1.336 70.269 68.868 0.108 0.000 1.079 44 T HN 0.710 nan 8.240 nan 0.000 0.496 45 I N -0.709 119.964 120.570 0.172 0.000 2.545 45 I HA 0.916 5.086 4.170 -0.000 0.000 0.292 45 I C -0.642 175.543 176.117 0.112 0.000 1.040 45 I CA -1.474 59.909 61.300 0.139 0.000 1.068 45 I CB 1.729 39.828 38.000 0.166 0.000 1.251 45 I HN 0.979 nan 8.210 nan 0.000 0.424 46 A N 3.800 126.674 122.820 0.090 0.000 2.498 46 A HA 1.026 5.346 4.320 -0.000 0.000 0.298 46 A C 0.076 177.705 177.584 0.075 0.000 1.075 46 A CA -0.114 51.972 52.037 0.082 0.000 0.714 46 A CB 1.199 20.246 19.000 0.077 0.000 1.299 46 A HN 2.029 nan 8.150 nan 0.000 0.407 47 G N -0.745 108.098 108.800 0.072 0.000 2.445 47 G HA2 0.289 4.249 3.960 -0.000 0.000 0.212 47 G HA3 0.289 4.249 3.960 -0.000 0.000 0.212 47 G C -0.561 174.378 174.900 0.066 0.000 1.217 47 G CA -0.150 44.989 45.100 0.066 0.000 1.002 47 G HN 2.037 nan 8.290 nan 0.000 0.574 48 L N 1.168 122.429 121.223 0.064 0.000 2.418 48 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 48 L C 1.823 178.731 176.870 0.063 0.000 1.135 48 L CA 0.605 55.480 54.840 0.058 0.000 0.870 48 L CB 1.225 43.315 42.059 0.051 0.000 1.154 48 L HN 0.721 nan 8.230 nan 0.000 0.462 49 V N 5.302 125.251 119.914 0.058 0.000 2.261 49 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 49 V C 2.193 178.316 176.094 0.048 0.000 1.047 49 V CA 2.230 64.565 62.300 0.058 0.000 1.015 49 V CB -1.424 30.433 31.823 0.056 0.000 0.642 49 V HN 1.055 nan 8.190 nan 0.000 0.446 50 G N -0.417 108.408 108.800 0.042 0.000 2.440 50 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 50 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 50 G C 1.252 176.189 174.900 0.062 0.000 1.154 50 G CA 1.181 46.304 45.100 0.038 0.000 0.767 50 G HN 0.505 nan 8.290 nan 0.000 0.552 51 D N 0.862 121.315 120.400 0.089 0.000 2.097 51 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 51 D C 2.854 179.235 176.300 0.136 0.000 0.984 51 D CA 1.280 55.390 54.000 0.183 0.000 0.826 51 D CB -0.526 40.396 40.800 0.203 0.000 0.973 51 D HN 0.293 nan 8.370 nan 0.000 0.460 52 A N 0.678 123.541 122.820 0.071 0.000 1.933 52 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 52 A C 2.109 179.662 177.584 -0.052 0.000 1.175 52 A CA 1.421 53.466 52.037 0.014 0.000 0.628 52 A CB -0.572 18.456 19.000 0.046 0.000 0.814 52 A HN 0.228 nan 8.150 nan 0.000 0.444 53 Q N -0.601 119.177 119.800 -0.036 0.000 2.079 53 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 53 Q C 2.147 178.085 176.000 -0.102 0.000 0.974 53 Q CA 1.460 57.202 55.803 -0.102 0.000 0.840 53 Q CB -0.332 28.378 28.738 -0.046 0.000 0.898 53 Q HN 0.481 nan 8.270 nan 0.000 0.430 54 V N 1.348 121.247 119.914 -0.026 0.000 2.287 54 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 54 V C 2.203 178.274 176.094 -0.039 0.000 1.053 54 V CA 1.652 63.955 62.300 0.005 0.000 1.027 54 V CB -0.503 31.381 31.823 0.102 0.000 0.646 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 L N -0.621 120.533 121.223 -0.114 0.000 2.083 55 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 55 L C 2.447 179.245 176.870 -0.120 0.000 1.083 55 L CA 1.065 55.798 54.840 -0.178 0.000 0.752 55 L CB -0.695 41.191 42.059 -0.289 0.000 0.899 55 L HN 0.209 nan 8.230 nan 0.000 0.433 56 V N -0.131 119.662 119.914 -0.203 0.000 2.295 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 56 V C 2.632 178.591 176.094 -0.226 0.000 1.049 56 V CA 1.773 63.886 62.300 -0.311 0.000 1.024 56 V CB -0.648 30.749 31.823 -0.710 0.000 0.648 56 V HN 0.421 nan 8.190 nan 0.000 0.447 57 R N -1.112 119.283 120.500 -0.174 0.000 2.081 57 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 57 R C 2.344 178.603 176.300 -0.069 0.000 1.131 57 R CA 2.155 58.188 56.100 -0.111 0.000 0.960 57 R CB -0.618 29.642 30.300 -0.067 0.000 0.856 57 R HN 0.647 nan 8.270 nan 0.000 0.436 58 Y N 1.231 121.458 120.300 -0.121 0.000 2.145 58 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 58 Y C 2.317 178.155 175.900 -0.102 0.000 1.145 58 Y CA 1.581 59.621 58.100 -0.100 0.000 1.148 58 Y CB -0.064 38.331 38.460 -0.108 0.000 0.981 58 Y HN -0.099 nan 8.280 nan 0.000 0.507 59 M N 0.624 120.185 119.600 -0.066 0.000 2.108 59 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 59 M C 2.012 178.192 176.300 -0.200 0.000 1.066 59 M CA 1.763 56.983 55.300 -0.133 0.000 1.107 59 M CB -1.119 31.450 32.600 -0.052 0.000 1.356 59 M HN 0.274 nan 8.290 nan 0.000 0.406 60 K N 0.039 120.336 120.400 -0.171 0.000 2.032 60 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 60 K C 2.133 178.630 176.600 -0.171 0.000 1.048 60 K CA 1.643 57.840 56.287 -0.151 0.000 0.927 60 K CB -0.299 32.123 32.500 -0.130 0.000 0.712 60 K HN 0.321 nan 8.250 nan 0.000 0.441 61 A N 1.387 124.073 122.820 -0.223 0.000 1.858 61 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 61 A C 2.121 179.545 177.584 -0.267 0.000 1.190 61 A CA 1.839 53.740 52.037 -0.226 0.000 0.617 61 A CB -0.458 18.399 19.000 -0.239 0.000 0.827 61 A HN 0.274 nan 8.150 nan 0.000 0.443 62 E N 0.378 120.302 120.200 -0.460 0.000 2.106 62 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 62 E C 1.821 178.324 176.600 -0.162 0.000 0.984 62 E CA 1.186 57.347 56.400 -0.398 0.000 0.806 62 E CB -0.408 28.870 29.700 -0.704 0.000 0.750 62 E HN 0.592 nan 8.360 nan 0.000 0.458 63 L N 0.217 121.345 121.223 -0.158 0.000 2.156 63 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 63 L C 2.606 179.473 176.870 -0.004 0.000 1.095 63 L CA 1.414 56.212 54.840 -0.069 0.000 0.770 63 L CB -0.534 41.469 42.059 -0.092 0.000 0.914 63 L HN 0.269 nan 8.230 nan 0.000 0.439 64 E N 1.001 121.173 120.200 -0.048 0.000 2.051 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 64 E C 2.257 178.853 176.600 -0.007 0.000 0.991 64 E CA 1.164 57.547 56.400 -0.029 0.000 0.799 64 E CB -0.027 29.640 29.700 -0.054 0.000 0.748 64 E HN 0.264 nan 8.360 nan 0.000 0.449 65 L N 0.369 121.579 121.223 -0.021 0.000 2.012 65 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 65 L C 2.291 179.176 176.870 0.025 0.000 1.073 65 L CA 1.994 56.827 54.840 -0.011 0.000 0.748 65 L CB -0.919 41.121 42.059 -0.031 0.000 0.891 65 L HN 0.308 nan 8.230 nan 0.000 0.431 66 Y N 0.273 120.535 120.300 -0.063 0.000 2.165 66 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 66 Y C 2.909 178.791 175.900 -0.028 0.000 1.155 66 Y CA 2.234 60.308 58.100 -0.043 0.000 1.164 66 Y CB -0.237 38.195 38.460 -0.046 0.000 0.978 66 Y HN 0.208 nan 8.280 nan 0.000 0.513 67 R N 0.045 120.654 120.500 0.182 0.000 2.083 67 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 67 R C 2.182 178.484 176.300 0.003 0.000 1.137 67 R CA 2.122 58.285 56.100 0.104 0.000 0.951 67 R CB -0.486 29.865 30.300 0.086 0.000 0.851 67 R HN 0.458 nan 8.270 nan 0.000 0.434 68 L N 0.041 121.255 121.223 -0.015 0.000 2.093 68 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 68 L C 2.571 179.400 176.870 -0.068 0.000 1.085 68 L CA 1.369 56.189 54.840 -0.034 0.000 0.755 68 L CB -0.411 41.631 42.059 -0.028 0.000 0.904 68 L HN 0.333 nan 8.230 nan 0.000 0.435 69 Q N -0.347 119.386 119.800 -0.112 0.000 2.079 69 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 69 Q C 2.179 178.060 176.000 -0.197 0.000 0.974 69 Q CA 1.328 57.038 55.803 -0.156 0.000 0.840 69 Q CB 0.075 28.694 28.738 -0.198 0.000 0.898 69 Q HN 0.248 nan 8.270 nan 0.000 0.430 70 R N -0.528 119.804 120.500 -0.279 0.000 2.265 70 R HA 0.164 4.504 4.340 -0.000 0.000 0.194 70 R C 0.107 176.340 176.300 -0.111 0.000 0.931 70 R CA 0.131 56.075 56.100 -0.261 0.000 1.032 70 R CB 0.541 30.568 30.300 -0.455 0.000 0.980 70 R HN 0.077 nan 8.270 nan 0.000 0.497 71 R N -1.117 119.341 120.500 -0.071 0.000 3.989 71 R HA -0.126 4.214 4.340 -0.000 0.000 0.377 71 R C -0.434 175.876 176.300 0.016 0.000 1.158 71 R CA 1.198 57.286 56.100 -0.020 0.000 1.035 71 R CB -3.006 27.281 30.300 -0.020 0.000 1.557 71 R HN 0.291 nan 8.270 nan 0.000 0.551 72 V N -3.575 116.362 119.914 0.037 0.000 3.159 72 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 72 V C 0.226 176.416 176.094 0.159 0.000 1.190 72 V CA -1.421 60.932 62.300 0.088 0.000 1.037 72 V CB 2.389 34.262 31.823 0.083 0.000 1.060 72 V HN 0.097 nan 8.190 nan 0.000 0.437 73 N N 1.586 120.385 118.700 0.165 0.000 2.518 73 N HA 0.379 5.119 4.740 -0.000 0.000 0.266 73 N C -0.061 175.556 175.510 0.178 0.000 1.196 73 N CA -0.257 52.901 53.050 0.181 0.000 0.947 73 N CB 0.657 39.253 38.487 0.182 0.000 1.098 73 N HN 0.917 nan 8.380 nan 0.000 0.450 74 M N 2.824 122.471 119.600 0.079 0.000 2.338 74 M HA 0.044 4.524 4.480 -0.000 0.000 0.360 74 M C -2.158 174.080 176.300 -0.103 0.000 1.547 74 M CA -0.864 54.297 55.300 -0.230 0.000 1.001 74 M CB 0.399 32.626 32.600 -0.620 0.000 2.008 74 M HN 0.325 nan 8.290 nan 0.000 0.464 75 P HA -0.078 nan 4.420 nan 0.000 0.266 75 P C 0.603 177.827 177.300 -0.126 0.000 1.193 75 P CA -0.233 62.830 63.100 -0.061 0.000 0.770 75 P CB 0.377 32.041 31.700 -0.060 0.000 0.836 76 I N 1.950 122.469 120.570 -0.086 0.000 2.226 76 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 76 I C 1.990 177.889 176.117 -0.363 0.000 1.100 76 I CA 1.725 62.967 61.300 -0.096 0.000 1.374 76 I CB -1.306 36.771 38.000 0.129 0.000 1.057 76 I HN 0.564 nan 8.210 nan 0.000 0.413 77 E N 0.993 120.937 120.200 -0.426 0.000 2.153 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 77 E C 2.283 178.588 176.600 -0.493 0.000 0.988 77 E CA 1.223 57.225 56.400 -0.664 0.000 0.811 77 E CB 0.115 29.649 29.700 -0.278 0.000 0.746 77 E HN 0.466 nan 8.360 nan 0.000 0.466 78 A N 0.181 122.809 122.820 -0.320 0.000 1.929 78 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 78 A C 2.344 179.753 177.584 -0.293 0.000 1.176 78 A CA 1.090 52.967 52.037 -0.266 0.000 0.628 78 A CB -0.495 18.363 19.000 -0.238 0.000 0.816 78 A HN 0.197 nan 8.150 nan 0.000 0.444 79 V N 0.074 119.806 119.914 -0.305 0.000 2.282 79 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 79 V C 3.053 178.991 176.094 -0.260 0.000 1.057 79 V CA 2.163 64.312 62.300 -0.251 0.000 1.032 79 V CB -1.295 30.415 31.823 -0.188 0.000 0.645 79 V HN 0.607 nan 8.190 nan 0.000 0.447 80 A N -0.529 122.045 122.820 -0.411 0.000 1.930 80 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 80 A C 2.381 179.793 177.584 -0.286 0.000 1.175 80 A CA 2.340 54.129 52.037 -0.413 0.000 0.627 80 A CB -0.888 17.596 19.000 -0.860 0.000 0.815 80 A HN 0.520 nan 8.150 nan 0.000 0.443 81 T N 0.179 114.559 114.554 -0.290 0.000 2.777 81 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 81 T C 1.845 176.468 174.700 -0.128 0.000 1.040 81 T CA 1.462 63.455 62.100 -0.179 0.000 1.141 81 T CB -0.387 68.383 68.868 -0.163 0.000 0.868 81 T HN 0.339 nan 8.240 nan 0.000 0.444 82 L N 1.012 122.156 121.223 -0.132 0.000 2.012 82 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 82 L C 2.192 179.013 176.870 -0.081 0.000 1.073 82 L CA 1.656 56.445 54.840 -0.084 0.000 0.748 82 L CB -0.781 41.235 42.059 -0.071 0.000 0.891 82 L HN 0.230 nan 8.230 nan 0.000 0.431 83 L N -1.173 119.991 121.223 -0.099 0.000 2.046 83 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 83 L C 2.518 179.330 176.870 -0.097 0.000 1.077 83 L CA 1.404 56.181 54.840 -0.106 0.000 0.747 83 L CB -0.563 41.436 42.059 -0.100 0.000 0.896 83 L HN 0.280 nan 8.230 nan 0.000 0.432 84 S N -0.043 115.604 115.700 -0.087 0.000 2.359 84 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 84 S C 1.724 176.289 174.600 -0.058 0.000 1.039 84 S CA 1.563 59.724 58.200 -0.065 0.000 1.042 84 S CB -0.405 62.756 63.200 -0.064 0.000 0.915 84 S HN 0.465 nan 8.310 nan 0.000 0.439 85 N N 1.234 119.897 118.700 -0.061 0.000 2.069 85 N HA -0.034 4.706 4.740 -0.000 0.000 0.191 85 N C 1.756 177.235 175.510 -0.052 0.000 1.031 85 N CA 1.228 54.248 53.050 -0.049 0.000 0.852 85 N CB -0.431 38.030 38.487 -0.042 0.000 1.018 85 N HN 0.411 nan 8.380 nan 0.000 0.423 86 M N 0.097 119.651 119.600 -0.077 0.000 2.080 86 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 86 M C 1.763 178.046 176.300 -0.028 0.000 1.068 86 M CA 1.354 56.597 55.300 -0.095 0.000 1.109 86 M CB -0.252 32.223 32.600 -0.207 0.000 1.342 86 M HN 0.027 nan 8.290 nan 0.000 0.405 87 L N 0.212 121.415 121.223 -0.035 0.000 2.072 87 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 87 L C 2.207 179.083 176.870 0.010 0.000 1.079 87 L CA 1.592 56.455 54.840 0.039 0.000 0.752 87 L CB -1.253 40.808 42.059 0.004 0.000 0.906 87 L HN 0.421 nan 8.230 nan 0.000 0.436 88 N N -0.303 118.379 118.700 -0.029 0.000 2.223 88 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 88 N C 1.773 177.246 175.510 -0.062 0.000 1.016 88 N CA 1.038 54.053 53.050 -0.059 0.000 0.863 88 N CB 0.148 38.602 38.487 -0.056 0.000 0.983 88 N HN 0.496 nan 8.380 nan 0.000 0.429 89 Q N -0.008 119.772 119.800 -0.032 0.000 2.226 89 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 89 Q C 1.400 177.389 176.000 -0.018 0.000 0.975 89 Q CA 1.218 57.008 55.803 -0.021 0.000 0.866 89 Q CB 0.219 28.949 28.738 -0.013 0.000 0.915 89 Q HN 0.372 nan 8.270 nan 0.000 0.440 90 V N -1.743 118.161 119.914 -0.016 0.000 3.043 90 V HA 0.131 4.251 4.120 -0.000 0.000 0.357 90 V C 1.318 177.368 176.094 -0.073 0.000 1.372 90 V CA -0.177 62.103 62.300 -0.034 0.000 1.214 90 V CB -0.214 31.575 31.823 -0.058 0.000 1.224 90 V HN 0.223 nan 8.190 nan 0.000 0.507 91 K N 0.079 120.392 120.400 -0.146 0.000 2.211 91 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 91 K C 1.437 177.864 176.600 -0.288 0.000 1.047 91 K CA 2.129 58.260 56.287 -0.261 0.000 0.935 91 K CB -0.561 31.688 32.500 -0.417 0.000 0.728 91 K HN 0.592 nan 8.250 nan 0.000 0.452 92 Y N 0.119 120.406 120.300 -0.022 0.000 2.523 92 Y HA 0.211 4.761 4.550 -0.000 0.000 0.279 92 Y C 1.054 176.929 175.900 -0.042 0.000 1.139 92 Y CA -0.296 57.788 58.100 -0.026 0.000 1.296 92 Y CB 0.567 39.014 38.460 -0.021 0.000 1.045 92 Y HN -0.025 nan 8.280 nan 0.000 0.538 93 M N 1.914 121.538 119.600 0.039 0.000 2.952 93 M HA 0.290 4.770 4.480 -0.000 0.000 0.259 93 M C -2.971 173.251 176.300 -0.130 0.000 1.306 93 M CA -1.443 53.834 55.300 -0.038 0.000 0.626 93 M CB 0.464 33.034 32.600 -0.051 0.000 1.423 93 M HN -0.138 nan 8.290 nan 0.000 0.459 94 P HA 0.228 nan 4.420 nan 0.000 0.276 94 P C -1.095 176.093 177.300 -0.187 0.000 1.252 94 P CA -0.199 62.834 63.100 -0.112 0.000 0.802 94 P CB 0.621 32.299 31.700 -0.037 0.000 1.035 95 Y N 0.316 120.595 120.300 -0.035 0.000 2.436 95 Y HA 0.161 4.711 4.550 -0.000 0.000 0.343 95 Y C 1.370 177.259 175.900 -0.018 0.000 1.008 95 Y CA -0.099 57.984 58.100 -0.028 0.000 1.241 95 Y CB 0.322 38.758 38.460 -0.039 0.000 1.153 95 Y HN 0.034 nan 8.280 nan 0.000 0.521 96 M N 6.405 126.072 119.600 0.110 0.000 3.396 96 M HA 0.230 4.710 4.480 -0.000 0.000 0.255 96 M C -0.682 175.666 176.300 0.079 0.000 1.398 96 M CA -0.190 55.153 55.300 0.071 0.000 1.554 96 M CB -0.924 31.700 32.600 0.041 0.000 1.070 96 M HN 0.484 nan 8.290 nan 0.000 0.587 97 V N -0.147 119.818 119.914 0.086 0.000 3.102 97 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 97 V C -0.931 175.198 176.094 0.058 0.000 1.135 97 V CA -0.925 61.418 62.300 0.073 0.000 1.022 97 V CB 2.646 34.511 31.823 0.070 0.000 1.056 97 V HN 0.577 nan 8.190 nan 0.000 0.436 98 Q N 1.611 121.447 119.800 0.059 0.000 2.337 98 Q HA 0.742 5.082 4.340 -0.000 0.000 0.270 98 Q C -1.610 174.427 176.000 0.061 0.000 1.043 98 Q CA -0.577 55.261 55.803 0.058 0.000 0.794 98 Q CB 2.599 31.377 28.738 0.066 0.000 1.281 98 Q HN 0.758 nan 8.270 nan 0.000 0.446 99 L N 3.084 124.342 121.223 0.058 0.000 2.362 99 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 99 L C -0.821 176.099 176.870 0.084 0.000 1.002 99 L CA -0.859 54.019 54.840 0.063 0.000 0.818 99 L CB 1.589 43.669 42.059 0.034 0.000 1.298 99 L HN 0.390 nan 8.230 nan 0.000 0.420 100 L N 3.226 124.507 121.223 0.097 0.000 2.307 100 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 100 L C -0.664 176.284 176.870 0.130 0.000 1.023 100 L CA -0.823 54.087 54.840 0.116 0.000 0.810 100 L CB 2.184 44.306 42.059 0.104 0.000 1.231 100 L HN 0.276 nan 8.230 nan 0.000 0.423 101 V N 1.894 121.906 119.914 0.164 0.000 2.495 101 V HA 0.786 4.906 4.120 -0.000 0.000 0.298 101 V C 0.294 176.527 176.094 0.231 0.000 1.031 101 V CA -0.383 62.017 62.300 0.166 0.000 0.871 101 V CB 1.800 33.689 31.823 0.110 0.000 0.988 101 V HN 0.904 nan 8.190 nan 0.000 0.432 102 G N 2.049 110.974 108.800 0.207 0.000 2.620 102 G HA2 0.847 4.807 3.960 -0.000 0.000 0.301 102 G HA3 0.847 4.807 3.960 -0.000 0.000 0.301 102 G C -0.508 174.529 174.900 0.228 0.000 1.347 102 G CA -0.136 45.095 45.100 0.219 0.000 0.971 102 G HN 1.202 nan 8.290 nan 0.000 0.488 103 G N -0.417 108.528 108.800 0.242 0.000 2.349 103 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 103 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 103 G C -1.779 173.262 174.900 0.236 0.000 1.380 103 G CA -0.748 44.500 45.100 0.247 0.000 0.811 103 G HN 0.631 nan 8.290 nan 0.000 0.519 104 I N 1.829 122.531 120.570 0.220 0.000 2.406 104 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 104 I C -0.122 176.043 176.117 0.081 0.000 0.999 104 I CA -0.488 60.884 61.300 0.121 0.000 1.124 104 I CB 1.390 39.414 38.000 0.040 0.000 1.289 104 I HN 0.851 nan 8.210 nan 0.000 0.441 105 D N 3.136 123.608 120.400 0.120 0.000 2.970 105 D HA 0.012 4.652 4.640 -0.000 0.000 0.236 105 D C 1.346 177.650 176.300 0.006 0.000 1.415 105 D CA 0.494 54.527 54.000 0.055 0.000 1.279 105 D CB -0.305 40.562 40.800 0.112 0.000 0.932 105 D HN 0.437 nan 8.370 nan 0.000 0.216 106 T N -2.385 112.208 114.554 0.065 0.000 3.100 106 T HA 0.582 4.932 4.350 -0.000 0.000 0.253 106 T C 0.623 175.327 174.700 0.007 0.000 1.118 106 T CA 0.179 62.295 62.100 0.027 0.000 1.058 106 T CB -0.179 68.716 68.868 0.045 0.000 0.953 106 T HN 0.588 nan 8.240 nan 0.000 0.515 107 A N 1.060 123.881 122.820 0.001 0.000 2.601 107 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 107 A C -3.299 174.104 177.584 -0.301 0.000 1.075 107 A CA -1.850 50.100 52.037 -0.144 0.000 0.671 107 A CB 0.782 19.675 19.000 -0.180 0.000 1.277 107 A HN 0.060 nan 8.150 nan 0.000 0.417 108 P HA 0.496 nan 4.420 nan 0.000 0.275 108 P C -1.104 175.902 177.300 -0.490 0.000 1.228 108 P CA 0.312 63.271 63.100 -0.234 0.000 0.786 108 P CB 0.426 32.064 31.700 -0.104 0.000 0.927 109 H N -0.247 118.857 119.070 0.058 0.000 2.974 109 H HA 0.417 4.973 4.556 -0.000 0.000 0.366 109 H C -1.195 174.143 175.328 0.017 0.000 1.155 109 H CA -0.673 55.380 56.048 0.007 0.000 1.186 109 H CB 1.754 31.611 29.762 0.157 0.000 1.799 109 H HN 0.066 nan 8.280 nan 0.000 0.541 110 V N 3.553 123.459 119.914 -0.014 0.000 2.588 110 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 110 V C -0.836 175.151 176.094 -0.178 0.000 1.042 110 V CA -0.605 61.704 62.300 0.015 0.000 0.877 110 V CB 1.448 33.276 31.823 0.009 0.000 0.996 110 V HN 0.466 nan 8.190 nan 0.000 0.425 111 F N 1.501 121.488 119.950 0.061 0.000 2.508 111 F HA 0.593 5.120 4.527 -0.000 0.000 0.325 111 F C 0.631 176.451 175.800 0.034 0.000 1.090 111 F CA -0.399 57.622 58.000 0.035 0.000 0.945 111 F CB 2.309 41.317 39.000 0.014 0.000 1.156 111 F HN 0.340 nan 8.300 nan 0.000 0.463 112 S N 3.389 119.203 115.700 0.190 0.000 2.462 112 S HA 0.743 5.213 4.470 -0.000 0.000 0.294 112 S C -0.710 173.968 174.600 0.129 0.000 1.144 112 S CA -0.419 57.863 58.200 0.136 0.000 1.088 112 S CB 0.734 63.992 63.200 0.097 0.000 1.009 112 S HN 0.333 nan 8.310 nan 0.000 0.484 113 I N 3.094 123.720 120.570 0.093 0.000 2.498 113 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 113 I C -0.291 175.851 176.117 0.041 0.000 1.032 113 I CA -0.725 60.609 61.300 0.056 0.000 1.073 113 I CB 1.983 39.998 38.000 0.026 0.000 1.251 113 I HN 0.567 nan 8.210 nan 0.000 0.426 114 D N 4.668 125.086 120.400 0.030 0.000 2.478 114 D HA 0.516 5.156 4.640 -0.000 0.000 0.263 114 D C 0.979 177.290 176.300 0.019 0.000 1.153 114 D CA -0.644 53.371 54.000 0.026 0.000 1.038 114 D CB 0.993 41.805 40.800 0.020 0.000 1.120 114 D HN 0.482 nan 8.370 nan 0.000 0.564 115 A N -0.508 122.325 122.820 0.023 0.000 2.121 115 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 115 A C 1.829 179.416 177.584 0.005 0.000 1.154 115 A CA 1.443 53.497 52.037 0.030 0.000 0.679 115 A CB -0.964 18.055 19.000 0.032 0.000 0.795 115 A HN 0.661 nan 8.150 nan 0.000 0.458 116 A N -1.944 120.864 122.820 -0.019 0.000 2.345 116 A HA 0.460 4.780 4.320 -0.000 0.000 0.225 116 A C 1.594 179.152 177.584 -0.044 0.000 1.243 116 A CA 0.951 52.956 52.037 -0.054 0.000 0.875 116 A CB -0.710 18.247 19.000 -0.072 0.000 0.929 116 A HN 1.747 nan 8.150 nan 0.000 0.502 117 G N -1.192 107.594 108.800 -0.023 0.000 2.143 117 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.249 117 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.249 117 G C 0.679 175.568 174.900 -0.018 0.000 0.981 117 G CA 0.160 45.245 45.100 -0.025 0.000 0.665 117 G HN 1.433 nan 8.290 nan 0.000 0.528 118 G N -0.069 108.726 108.800 -0.009 0.000 2.361 118 G HA2 0.532 4.492 3.960 -0.000 0.000 0.260 118 G HA3 0.532 4.492 3.960 -0.000 0.000 0.260 118 G C 0.127 175.041 174.900 0.024 0.000 1.261 118 G CA 1.033 46.135 45.100 0.003 0.000 0.897 118 G HN 1.293 nan 8.290 nan 0.000 0.499 119 S N 1.295 117.020 115.700 0.040 0.000 2.561 119 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 119 S C -0.695 173.991 174.600 0.144 0.000 1.110 119 S CA -0.620 57.636 58.200 0.093 0.000 1.034 119 S CB 1.480 64.717 63.200 0.062 0.000 1.010 119 S HN 0.569 nan 8.310 nan 0.000 0.482 120 V N 4.582 124.594 119.914 0.163 0.000 2.638 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 120 V C -0.049 176.070 176.094 0.040 0.000 1.052 120 V CA -0.882 61.479 62.300 0.101 0.000 0.885 120 V CB 1.685 33.524 31.823 0.027 0.000 0.999 120 V HN 0.951 nan 8.190 nan 0.000 0.424 121 E N 3.199 123.330 120.200 -0.115 0.000 2.331 121 E HA 0.367 4.717 4.350 -0.000 0.000 0.272 121 E C -1.162 175.259 176.600 -0.299 0.000 1.036 121 E CA -0.197 55.881 56.400 -0.536 0.000 0.864 121 E CB 1.058 30.287 29.700 -0.784 0.000 1.035 121 E HN 0.763 nan 8.360 nan 0.000 0.408 122 D N 2.438 122.657 120.400 -0.303 0.000 2.583 122 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 122 D C 1.040 177.203 176.300 -0.227 0.000 1.209 122 D CA -0.502 53.358 54.000 -0.233 0.000 0.848 122 D CB 1.318 41.998 40.800 -0.199 0.000 1.431 122 D HN 0.556 nan 8.370 nan 0.000 0.436 123 I N -0.753 119.658 120.570 -0.265 0.000 2.439 123 I HA 0.026 4.196 4.170 -0.000 0.000 0.251 123 I C 0.206 176.211 176.117 -0.187 0.000 1.139 123 I CA 0.837 62.012 61.300 -0.208 0.000 1.438 123 I CB -0.254 37.632 38.000 -0.189 0.000 1.085 123 I HN 0.281 nan 8.210 nan 0.000 0.427 124 Y N -0.088 120.066 120.300 -0.244 0.000 2.638 124 Y HA 0.885 5.435 4.550 -0.000 0.000 0.335 124 Y C -0.865 174.962 175.900 -0.121 0.000 1.155 124 Y CA -1.458 56.498 58.100 -0.239 0.000 1.046 124 Y CB 0.685 38.888 38.460 -0.429 0.000 1.303 124 Y HN 0.087 nan 8.280 nan 0.000 0.460 125 A N 0.943 123.842 122.820 0.132 0.000 2.610 125 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 125 A C -1.436 176.108 177.584 -0.066 0.000 1.086 125 A CA -0.218 51.881 52.037 0.103 0.000 0.677 125 A CB 1.532 20.592 19.000 0.100 0.000 1.278 125 A HN 1.340 nan 8.150 nan 0.000 0.414 126 S N -0.649 114.985 115.700 -0.110 0.000 2.541 126 S HA 0.853 5.323 4.470 -0.000 0.000 0.271 126 S C -0.501 174.137 174.600 0.063 0.000 1.133 126 S CA 0.373 58.485 58.200 -0.148 0.000 0.876 126 S CB 1.594 64.525 63.200 -0.449 0.000 1.105 126 S HN 2.059 nan 8.310 nan 0.000 0.470 127 T N 0.319 114.909 114.554 0.059 0.000 2.887 127 T HA 0.937 5.287 4.350 -0.000 0.000 0.292 127 T C 0.454 175.202 174.700 0.081 0.000 1.087 127 T CA -0.037 62.118 62.100 0.092 0.000 1.009 127 T CB 0.774 69.692 68.868 0.084 0.000 1.203 127 T HN 2.123 nan 8.240 nan 0.000 0.518 128 G N 0.605 109.456 108.800 0.084 0.000 2.712 128 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.683 128 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.683 128 G C 0.709 175.663 174.900 0.090 0.000 1.320 128 G CA 0.387 45.536 45.100 0.082 0.000 0.847 128 G HN 1.905 nan 8.290 nan 0.000 0.553 129 S N -0.977 114.781 115.700 0.096 0.000 2.419 129 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 129 S C 2.361 177.063 174.600 0.170 0.000 1.019 129 S CA 2.019 60.287 58.200 0.113 0.000 0.982 129 S CB -0.232 63.039 63.200 0.118 0.000 0.789 129 S HN 2.128 nan 8.310 nan 0.000 0.490 130 G N 1.442 110.355 108.800 0.190 0.000 2.813 130 G HA2 0.052 4.012 3.960 -0.000 0.000 0.209 130 G HA3 0.052 4.012 3.960 -0.000 0.000 0.209 130 G C 1.510 176.549 174.900 0.233 0.000 1.150 130 G CA 0.541 45.826 45.100 0.310 0.000 0.785 130 G HN 0.698 nan 8.290 nan 0.000 0.535 131 S N 1.721 117.491 115.700 0.116 0.000 2.383 131 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 131 S C 0.129 174.801 174.600 0.119 0.000 1.030 131 S CA 1.226 59.483 58.200 0.096 0.000 1.002 131 S CB -1.150 62.145 63.200 0.159 0.000 0.829 131 S HN 0.278 nan 8.310 nan 0.000 0.467 132 P HA -0.037 nan 4.420 nan 0.000 0.215 132 P C 0.986 178.173 177.300 -0.188 0.000 1.153 132 P CA 1.037 64.039 63.100 -0.165 0.000 0.853 132 P CB -0.269 31.145 31.700 -0.476 0.000 0.788 133 F N -0.964 119.037 119.950 0.084 0.000 2.134 133 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 133 F C 2.386 178.202 175.800 0.026 0.000 1.097 133 F CA 0.898 58.928 58.000 0.049 0.000 1.264 133 F CB -1.912 37.105 39.000 0.028 0.000 1.001 133 F HN -0.269 nan 8.300 nan 0.000 0.479 134 V N -0.989 119.011 119.914 0.143 0.000 2.332 134 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 134 V C 2.103 178.155 176.094 -0.070 0.000 1.055 134 V CA 1.789 64.080 62.300 -0.016 0.000 1.038 134 V CB -0.908 30.839 31.823 -0.126 0.000 0.651 134 V HN 0.270 nan 8.190 nan 0.000 0.450 135 Y N 1.332 121.639 120.300 0.011 0.000 2.274 135 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 135 Y C 2.476 178.386 175.900 0.015 0.000 1.145 135 Y CA 1.353 59.466 58.100 0.022 0.000 1.203 135 Y CB -1.069 37.411 38.460 0.035 0.000 0.984 135 Y HN 0.262 nan 8.280 nan 0.000 0.533 136 G N -0.467 108.428 108.800 0.158 0.000 2.459 136 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 136 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 136 G C 1.832 176.775 174.900 0.072 0.000 1.183 136 G CA 1.532 46.697 45.100 0.108 0.000 0.776 136 G HN 0.267 nan 8.290 nan 0.000 0.552 137 V N 1.036 120.978 119.914 0.047 0.000 2.287 137 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 137 V C 2.941 179.014 176.094 -0.035 0.000 1.053 137 V CA 1.659 63.963 62.300 0.007 0.000 1.027 137 V CB -0.497 31.324 31.823 -0.004 0.000 0.646 137 V HN 0.341 nan 8.190 nan 0.000 0.447 138 L N -0.669 120.485 121.223 -0.115 0.000 2.056 138 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 138 L C 2.751 179.557 176.870 -0.107 0.000 1.078 138 L CA 1.261 55.933 54.840 -0.280 0.000 0.749 138 L CB -0.691 40.895 42.059 -0.788 0.000 0.901 138 L HN 0.301 nan 8.230 nan 0.000 0.433 139 E N -0.270 119.961 120.200 0.051 0.000 2.085 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 139 E C 2.373 179.038 176.600 0.109 0.000 0.994 139 E CA 1.609 58.101 56.400 0.154 0.000 0.801 139 E CB -0.162 29.632 29.700 0.157 0.000 0.743 139 E HN 0.301 nan 8.360 nan 0.000 0.453 140 S N -0.365 115.375 115.700 0.068 0.000 2.414 140 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 140 S C 1.653 176.280 174.600 0.045 0.000 1.022 140 S CA 1.035 59.267 58.200 0.053 0.000 0.958 140 S CB 0.202 63.426 63.200 0.040 0.000 0.797 140 S HN 0.198 nan 8.310 nan 0.000 0.493 141 Q N -1.560 118.263 119.800 0.038 0.000 2.288 141 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 141 Q C -0.481 175.535 176.000 0.026 0.000 0.835 141 Q CA -0.322 55.492 55.803 0.019 0.000 0.958 141 Q CB 0.505 29.242 28.738 -0.002 0.000 1.125 141 Q HN 0.640 nan 8.270 nan 0.000 0.513 142 Y N 1.481 121.728 120.300 -0.089 0.000 2.597 142 Y HA 0.171 4.721 4.550 -0.000 0.000 0.336 142 Y C -0.387 175.512 175.900 -0.002 0.000 1.216 142 Y CA 0.447 58.495 58.100 -0.087 0.000 1.463 142 Y CB 0.908 39.247 38.460 -0.202 0.000 1.303 142 Y HN -0.186 nan 8.280 nan 0.000 0.576 143 S N 4.203 119.460 115.700 -0.739 0.000 2.547 143 S HA 0.262 4.732 4.470 -0.000 0.000 0.281 143 S C 0.192 174.261 174.600 -0.885 0.000 1.118 143 S CA -0.735 57.123 58.200 -0.571 0.000 0.947 143 S CB 1.320 64.362 63.200 -0.263 0.000 1.053 143 S HN 0.900 nan 8.310 nan 0.000 0.482 144 E N 2.318 122.243 120.200 -0.460 0.000 2.333 144 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 144 E C 0.942 177.445 176.600 -0.162 0.000 1.007 144 E CA 0.779 57.056 56.400 -0.205 0.000 0.845 144 E CB 0.097 29.822 29.700 0.042 0.000 0.766 144 E HN 0.538 nan 8.360 nan 0.000 0.507 145 K N -0.014 120.282 120.400 -0.172 0.000 2.444 145 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 145 K C 0.454 176.983 176.600 -0.117 0.000 1.024 145 K CA -0.091 56.130 56.287 -0.110 0.000 1.077 145 K CB 0.223 32.674 32.500 -0.081 0.000 0.833 145 K HN 0.109 nan 8.250 nan 0.000 0.517 146 M N 1.832 121.327 119.600 -0.175 0.000 2.252 146 M HA -0.035 4.445 4.480 -0.000 0.000 0.333 146 M C 0.852 177.101 176.300 -0.085 0.000 1.111 146 M CA 0.330 55.546 55.300 -0.139 0.000 1.140 146 M CB 0.581 33.070 32.600 -0.185 0.000 1.538 146 M HN 0.112 nan 8.290 nan 0.000 0.448 147 T N -0.520 113.996 114.554 -0.063 0.000 2.813 147 T HA 0.183 4.532 4.350 -0.000 0.000 0.297 147 T C 1.189 175.867 174.700 -0.036 0.000 1.036 147 T CA -1.097 60.977 62.100 -0.042 0.000 1.044 147 T CB 0.743 69.590 68.868 -0.035 0.000 0.993 147 T HN 0.443 nan 8.240 nan 0.000 0.535 148 V N 1.346 121.245 119.914 -0.025 0.000 2.324 148 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 148 V C 2.550 178.630 176.094 -0.024 0.000 1.060 148 V CA 2.250 64.538 62.300 -0.020 0.000 1.042 148 V CB -0.826 30.987 31.823 -0.017 0.000 0.650 148 V HN 0.884 nan 8.190 nan 0.000 0.450 149 D N -0.341 120.044 120.400 -0.026 0.000 2.117 149 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 149 D C 2.229 178.512 176.300 -0.029 0.000 0.987 149 D CA 1.319 55.304 54.000 -0.026 0.000 0.829 149 D CB -0.146 40.640 40.800 -0.024 0.000 0.961 149 D HN 0.580 nan 8.370 nan 0.000 0.460 150 E N 0.101 120.280 120.200 -0.035 0.000 2.106 150 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 150 E C 2.177 178.753 176.600 -0.040 0.000 0.984 150 E CA 0.943 57.319 56.400 -0.041 0.000 0.806 150 E CB -0.175 29.492 29.700 -0.055 0.000 0.750 150 E HN 0.257 nan 8.360 nan 0.000 0.458 151 G N 0.597 109.376 108.800 -0.035 0.000 2.408 151 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 151 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 151 G C 1.709 176.601 174.900 -0.013 0.000 1.150 151 G CA 0.513 45.605 45.100 -0.015 0.000 0.776 151 G HN 0.108 nan 8.290 nan 0.000 0.542 152 V N 1.339 121.241 119.914 -0.021 0.000 2.295 152 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 152 V C 2.569 178.647 176.094 -0.026 0.000 1.049 152 V CA 2.141 64.426 62.300 -0.026 0.000 1.024 152 V CB -0.374 31.431 31.823 -0.030 0.000 0.648 152 V HN 0.252 nan 8.190 nan 0.000 0.447 153 D N -0.157 120.227 120.400 -0.026 0.000 2.117 153 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 153 D C 1.967 178.252 176.300 -0.026 0.000 0.987 153 D CA 1.146 55.131 54.000 -0.025 0.000 0.829 153 D CB -0.321 40.463 40.800 -0.025 0.000 0.961 153 D HN 0.340 nan 8.370 nan 0.000 0.460 154 L N 1.015 122.223 121.223 -0.026 0.000 2.012 154 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 154 L C 2.409 179.259 176.870 -0.033 0.000 1.073 154 L CA 1.561 56.385 54.840 -0.027 0.000 0.748 154 L CB -0.698 41.350 42.059 -0.018 0.000 0.891 154 L HN 0.077 nan 8.230 nan 0.000 0.431 155 V N -2.662 117.234 119.914 -0.031 0.000 2.515 155 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 155 V C 2.406 178.480 176.094 -0.034 0.000 1.058 155 V CA 1.805 64.081 62.300 -0.039 0.000 1.064 155 V CB -0.925 30.877 31.823 -0.034 0.000 0.675 155 V HN 0.450 nan 8.190 nan 0.000 0.461 156 I N -0.008 120.544 120.570 -0.029 0.000 2.202 156 I HA -0.153 4.016 4.170 -0.000 0.000 0.242 156 I C 3.120 179.223 176.117 -0.023 0.000 1.091 156 I CA 1.741 63.026 61.300 -0.025 0.000 1.368 156 I CB -0.424 37.561 38.000 -0.024 0.000 1.058 156 I HN 0.196 nan 8.210 nan 0.000 0.410 157 R N 0.708 121.194 120.500 -0.023 0.000 2.081 157 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 157 R C 2.419 178.709 176.300 -0.017 0.000 1.131 157 R CA 1.566 57.654 56.100 -0.020 0.000 0.960 157 R CB -0.531 29.758 30.300 -0.019 0.000 0.856 157 R HN 0.379 nan 8.270 nan 0.000 0.436 158 A N 1.298 124.103 122.820 -0.025 0.000 1.877 158 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 158 A C 2.176 179.757 177.584 -0.006 0.000 1.186 158 A CA 1.220 53.244 52.037 -0.023 0.000 0.620 158 A CB -0.450 18.513 19.000 -0.061 0.000 0.822 158 A HN 0.175 nan 8.150 nan 0.000 0.443 159 I N -0.167 120.394 120.570 -0.015 0.000 2.353 159 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 159 I C 2.560 178.672 176.117 -0.009 0.000 1.119 159 I CA 1.226 62.523 61.300 -0.005 0.000 1.417 159 I CB -0.214 37.779 38.000 -0.011 0.000 1.078 159 I HN 0.222 nan 8.210 nan 0.000 0.421 160 S N 1.008 116.698 115.700 -0.016 0.000 2.368 160 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 160 S C 2.307 176.885 174.600 -0.035 0.000 1.030 160 S CA 1.281 59.466 58.200 -0.024 0.000 0.999 160 S CB -0.380 62.807 63.200 -0.023 0.000 0.844 160 S HN 0.536 nan 8.310 nan 0.000 0.459 161 A N 1.801 124.607 122.820 -0.024 0.000 1.908 161 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 161 A C 2.388 179.922 177.584 -0.082 0.000 1.181 161 A CA 1.803 53.820 52.037 -0.033 0.000 0.627 161 A CB -1.173 17.836 19.000 0.015 0.000 0.818 161 A HN 0.528 nan 8.150 nan 0.000 0.445 162 A N -0.265 122.545 122.820 -0.017 0.000 1.902 162 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 162 A C 2.092 179.597 177.584 -0.133 0.000 1.181 162 A CA 1.855 53.878 52.037 -0.023 0.000 0.623 162 A CB -0.455 18.621 19.000 0.127 0.000 0.818 162 A HN 0.553 nan 8.150 nan 0.000 0.443 163 K N -0.624 119.731 120.400 -0.076 0.000 2.152 163 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 163 K C 2.125 178.655 176.600 -0.117 0.000 1.048 163 K CA 1.321 57.565 56.287 -0.073 0.000 0.933 163 K CB -0.102 32.373 32.500 -0.040 0.000 0.721 163 K HN 0.405 nan 8.250 nan 0.000 0.447 164 Q N 0.015 119.726 119.800 -0.147 0.000 2.291 164 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 164 Q C 1.445 177.300 176.000 -0.241 0.000 0.970 164 Q CA 1.136 56.844 55.803 -0.157 0.000 0.876 164 Q CB 0.322 28.982 28.738 -0.129 0.000 0.935 164 Q HN 0.205 nan 8.270 nan 0.000 0.455 165 R N -0.325 119.914 120.500 -0.434 0.000 2.521 165 R HA 0.137 4.477 4.340 -0.000 0.000 0.289 165 R C -0.365 175.583 176.300 -0.586 0.000 0.936 165 R CA 0.021 55.729 56.100 -0.653 0.000 1.089 165 R CB 0.734 30.293 30.300 -1.234 0.000 1.348 165 R HN 0.053 nan 8.270 nan 0.000 0.536 166 D N 0.589 120.769 120.400 -0.368 0.000 2.440 166 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 166 D C 0.928 177.218 176.300 -0.017 0.000 1.084 166 D CA -0.194 53.776 54.000 -0.050 0.000 0.843 166 D CB 1.475 42.346 40.800 0.120 0.000 1.097 166 D HN -0.041 nan 8.370 nan 0.000 0.531 167 S N 2.474 118.180 115.700 0.010 0.000 2.474 167 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 167 S C 1.698 176.319 174.600 0.035 0.000 0.997 167 S CA 0.557 58.765 58.200 0.013 0.000 0.949 167 S CB -0.051 63.160 63.200 0.017 0.000 0.766 167 S HN 0.423 nan 8.310 nan 0.000 0.517 168 A N 0.580 123.434 122.820 0.055 0.000 2.251 168 A HA 0.503 4.823 4.320 -0.000 0.000 0.209 168 A C 0.872 178.492 177.584 0.060 0.000 1.187 168 A CA -0.222 51.853 52.037 0.064 0.000 0.823 168 A CB -0.100 18.945 19.000 0.075 0.000 0.846 168 A HN 0.415 nan 8.150 nan 0.000 0.486 169 S N -1.044 114.684 115.700 0.047 0.000 2.537 169 S HA 0.774 5.244 4.470 -0.000 0.000 0.301 169 S C 0.078 174.690 174.600 0.021 0.000 1.092 169 S CA 0.034 58.258 58.200 0.039 0.000 1.048 169 S CB 1.808 65.032 63.200 0.042 0.000 1.053 169 S HN 1.055 nan 8.310 nan 0.000 0.501 170 G N -0.220 108.592 108.800 0.020 0.000 2.338 170 G HA2 0.595 4.555 3.960 -0.000 0.000 0.295 170 G HA3 0.595 4.555 3.960 -0.000 0.000 0.295 170 G C -0.348 174.561 174.900 0.015 0.000 1.461 170 G CA 0.347 45.455 45.100 0.013 0.000 0.817 170 G HN 1.426 nan 8.290 nan 0.000 0.556 171 G N -0.956 107.851 108.800 0.010 0.000 2.698 171 G HA2 0.322 4.282 3.960 -0.000 0.000 0.225 171 G HA3 0.322 4.282 3.960 -0.000 0.000 0.225 171 G C 0.103 175.004 174.900 0.002 0.000 1.345 171 G CA 0.420 45.526 45.100 0.010 0.000 0.871 171 G HN 2.067 nan 8.290 nan 0.000 0.540 172 M N 0.165 119.765 119.600 -0.000 0.000 2.245 172 M HA 0.549 5.029 4.480 -0.000 0.000 0.344 172 M C 0.656 176.949 176.300 -0.012 0.000 1.170 172 M CA -0.247 55.049 55.300 -0.007 0.000 1.135 172 M CB -0.018 32.577 32.600 -0.009 0.000 1.574 172 M HN 0.435 nan 8.290 nan 0.000 0.452 173 I N 3.591 124.151 120.570 -0.016 0.000 2.395 173 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 173 I C -0.308 175.793 176.117 -0.027 0.000 1.023 173 I CA -0.314 60.974 61.300 -0.020 0.000 1.350 173 I CB 0.845 38.833 38.000 -0.020 0.000 1.409 173 I HN 0.552 nan 8.210 nan 0.000 0.507 174 D N 5.918 126.298 120.400 -0.033 0.000 2.308 174 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 174 D C -1.132 175.141 176.300 -0.045 0.000 1.059 174 D CA -0.198 53.777 54.000 -0.043 0.000 0.830 174 D CB 1.802 42.567 40.800 -0.058 0.000 1.161 174 D HN 0.088 nan 8.370 nan 0.000 0.494 175 V N 2.081 121.963 119.914 -0.053 0.000 2.709 175 V HA 0.862 4.982 4.120 -0.000 0.000 0.308 175 V C -0.190 175.837 176.094 -0.112 0.000 1.062 175 V CA -0.912 61.348 62.300 -0.068 0.000 0.901 175 V CB 1.518 33.306 31.823 -0.058 0.000 1.003 175 V HN 0.739 nan 8.190 nan 0.000 0.425 176 A N 3.837 126.559 122.820 -0.163 0.000 2.374 176 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 176 A C -1.084 176.331 177.584 -0.282 0.000 1.094 176 A CA -0.626 51.207 52.037 -0.340 0.000 0.765 176 A CB 1.951 20.541 19.000 -0.684 0.000 1.268 176 A HN 0.697 nan 8.150 nan 0.000 0.438 177 V N 2.615 122.355 119.914 -0.291 0.000 2.495 177 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 177 V C -0.542 175.447 176.094 -0.175 0.000 1.031 177 V CA -0.217 61.982 62.300 -0.168 0.000 0.871 177 V CB 1.452 33.217 31.823 -0.097 0.000 0.988 177 V HN 0.711 nan 8.190 nan 0.000 0.432 178 I N 4.570 125.099 120.570 -0.069 0.000 2.410 178 I HA 0.618 4.788 4.170 -0.000 0.000 0.286 178 I C 0.061 176.231 176.117 0.088 0.000 1.009 178 I CA -0.191 61.131 61.300 0.036 0.000 1.111 178 I CB 2.040 40.114 38.000 0.123 0.000 1.262 178 I HN 0.771 nan 8.210 nan 0.000 0.443 179 T N 1.016 115.648 114.554 0.131 0.000 2.906 179 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 179 T C 0.533 175.359 174.700 0.210 0.000 1.075 179 T CA -0.880 61.293 62.100 0.122 0.000 1.005 179 T CB 2.512 71.421 68.868 0.068 0.000 1.136 179 T HN 0.542 nan 8.240 nan 0.000 0.498 180 R N 0.809 121.367 120.500 0.097 0.000 2.096 180 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 180 R C 2.236 178.634 176.300 0.163 0.000 1.127 180 R CA 1.629 57.751 56.100 0.036 0.000 0.968 180 R CB -0.309 29.938 30.300 -0.089 0.000 0.861 180 R HN 0.720 nan 8.270 nan 0.000 0.440 181 K N -0.501 119.964 120.400 0.108 0.000 2.062 181 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 181 K C 0.404 177.070 176.600 0.110 0.000 1.051 181 K CA 1.744 58.086 56.287 0.092 0.000 0.941 181 K CB 0.163 32.694 32.500 0.052 0.000 0.719 181 K HN 0.188 nan 8.250 nan 0.000 0.440 182 D N -0.748 119.719 120.400 0.112 0.000 2.433 182 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 182 D C 0.801 177.153 176.300 0.086 0.000 1.114 182 D CA 0.738 54.787 54.000 0.081 0.000 0.837 182 D CB 1.006 41.833 40.800 0.045 0.000 0.984 182 D HN 0.440 nan 8.370 nan 0.000 0.505 183 G N 1.232 110.129 108.800 0.160 0.000 2.562 183 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.250 183 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.250 183 G C -0.553 174.406 174.900 0.098 0.000 1.269 183 G CA -0.363 44.772 45.100 0.057 0.000 0.919 183 G HN 0.264 nan 8.290 nan 0.000 0.574 184 Y N 0.643 120.893 120.300 -0.083 0.000 2.404 184 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 184 Y C 0.290 176.175 175.900 -0.025 0.000 0.995 184 Y CA -0.414 57.668 58.100 -0.029 0.000 1.201 184 Y CB 0.946 39.379 38.460 -0.044 0.000 1.151 184 Y HN 0.519 nan 8.280 nan 0.000 0.517 185 V N 7.315 127.112 119.914 -0.195 0.000 2.407 185 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 185 V C -0.434 175.512 176.094 -0.247 0.000 1.018 185 V CA -1.006 61.224 62.300 -0.116 0.000 0.842 185 V CB 1.445 33.225 31.823 -0.071 0.000 0.996 185 V HN 0.719 nan 8.190 nan 0.000 0.426 186 Q N 4.414 124.154 119.800 -0.100 0.000 2.295 186 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 186 Q C -0.729 175.235 176.000 -0.060 0.000 0.976 186 Q CA -0.472 55.278 55.803 -0.087 0.000 0.923 186 Q CB 0.903 29.665 28.738 0.040 0.000 1.185 186 Q HN 0.687 nan 8.270 nan 0.000 0.410 187 L N 6.492 127.670 121.223 -0.076 0.000 2.453 187 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 187 L C -1.960 174.890 176.870 -0.033 0.000 1.182 187 L CA -1.933 52.876 54.840 -0.051 0.000 0.858 187 L CB 0.053 42.079 42.059 -0.054 0.000 1.120 187 L HN 0.545 nan 8.230 nan 0.000 0.474 188 P HA 0.062 nan 4.420 nan 0.000 0.269 188 P C 0.610 177.899 177.300 -0.018 0.000 1.209 188 P CA -0.170 62.920 63.100 -0.017 0.000 0.776 188 P CB 0.634 32.326 31.700 -0.013 0.000 0.876 189 T N 0.527 115.072 114.554 -0.016 0.000 2.759 189 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 189 T C 1.329 176.020 174.700 -0.014 0.000 1.042 189 T CA 1.938 64.028 62.100 -0.016 0.000 1.140 189 T CB -0.761 68.099 68.868 -0.013 0.000 0.864 189 T HN 0.655 nan 8.240 nan 0.000 0.455 190 D N 1.079 121.472 120.400 -0.012 0.000 2.178 190 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 190 D C 2.002 178.294 176.300 -0.013 0.000 0.980 190 D CA 1.160 55.153 54.000 -0.011 0.000 0.842 190 D CB -0.512 40.283 40.800 -0.009 0.000 0.948 190 D HN 0.488 nan 8.370 nan 0.000 0.472 191 Q N -0.153 119.638 119.800 -0.015 0.000 2.079 191 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 191 Q C 2.301 178.290 176.000 -0.019 0.000 0.974 191 Q CA 0.864 56.657 55.803 -0.017 0.000 0.840 191 Q CB 0.064 28.791 28.738 -0.019 0.000 0.898 191 Q HN 0.189 nan 8.270 nan 0.000 0.430 192 I N 1.223 121.781 120.570 -0.020 0.000 2.179 192 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 192 I C 2.072 178.178 176.117 -0.018 0.000 1.088 192 I CA 1.533 62.820 61.300 -0.021 0.000 1.357 192 I CB -1.329 36.657 38.000 -0.024 0.000 1.051 192 I HN 0.334 nan 8.210 nan 0.000 0.409 193 E N 0.504 120.695 120.200 -0.015 0.000 2.118 193 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 193 E C 2.349 178.941 176.600 -0.013 0.000 0.992 193 E CA 1.724 58.116 56.400 -0.013 0.000 0.804 193 E CB -0.119 29.574 29.700 -0.011 0.000 0.741 193 E HN 0.357 nan 8.360 nan 0.000 0.458 194 S N 0.399 116.092 115.700 -0.013 0.000 2.368 194 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 194 S C 1.905 176.497 174.600 -0.014 0.000 1.030 194 S CA 1.137 59.330 58.200 -0.012 0.000 0.999 194 S CB -0.015 63.178 63.200 -0.012 0.000 0.844 194 S HN 0.153 nan 8.310 nan 0.000 0.459 195 R N 0.230 120.721 120.500 -0.016 0.000 2.092 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.231 195 R C 2.321 178.611 176.300 -0.016 0.000 1.119 195 R CA 1.517 57.607 56.100 -0.017 0.000 0.970 195 R CB -0.459 29.829 30.300 -0.019 0.000 0.864 195 R HN 0.461 nan 8.270 nan 0.000 0.440 196 I N 0.501 121.062 120.570 -0.016 0.000 2.163 196 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 196 I C 2.618 178.726 176.117 -0.014 0.000 1.085 196 I CA 1.407 62.698 61.300 -0.015 0.000 1.347 196 I CB -0.249 37.742 38.000 -0.015 0.000 1.044 196 I HN 0.157 nan 8.210 nan 0.000 0.408 197 R N 1.257 121.750 120.500 -0.013 0.000 2.080 197 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 197 R C 2.327 178.620 176.300 -0.011 0.000 1.137 197 R CA 2.052 58.145 56.100 -0.011 0.000 0.943 197 R CB -0.270 30.024 30.300 -0.010 0.000 0.846 197 R HN 0.429 nan 8.270 nan 0.000 0.431 198 K N 0.403 120.796 120.400 -0.012 0.000 2.362 198 K HA -0.089 4.231 4.320 -0.000 0.000 0.200 198 K C 1.564 178.156 176.600 -0.012 0.000 1.046 198 K CA 1.192 57.472 56.287 -0.012 0.000 0.952 198 K CB -0.014 32.479 32.500 -0.012 0.000 0.753 198 K HN 0.204 nan 8.250 nan 0.000 0.466 199 L N 0.512 121.727 121.223 -0.013 0.000 2.558 199 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 199 L C 0.904 177.766 176.870 -0.013 0.000 1.128 199 L CA 0.421 55.253 54.840 -0.014 0.000 0.868 199 L CB 0.042 42.091 42.059 -0.016 0.000 1.006 199 L HN 0.580 nan 8.230 nan 0.000 0.454 200 G N 0.657 109.449 108.800 -0.012 0.000 2.182 200 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 200 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 200 G C 0.033 174.925 174.900 -0.013 0.000 1.042 200 G CA 0.107 45.200 45.100 -0.011 0.000 0.775 200 G HN 0.221 nan 8.290 nan 0.000 0.501 201 L N -0.693 120.522 121.223 -0.014 0.000 2.578 201 L HA 0.877 5.217 4.340 -0.000 0.000 0.259 201 L C 1.163 178.024 176.870 -0.015 0.000 1.082 201 L CA -1.431 53.400 54.840 -0.015 0.000 0.843 201 L CB 0.863 42.912 42.059 -0.017 0.000 1.535 201 L HN 0.340 nan 8.230 nan 0.000 0.510 202 I N -1.497 119.062 120.570 -0.017 0.000 2.957 202 I HA 0.665 4.835 4.170 -0.000 0.000 0.310 202 I C -0.353 175.755 176.117 -0.015 0.000 1.063 202 I CA -0.998 60.293 61.300 -0.015 0.000 1.033 202 I CB 2.050 40.040 38.000 -0.016 0.000 1.230 202 I HN 0.599 nan 8.210 nan 0.000 0.447 203 L N 0.000 121.216 121.223 -0.012 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502