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 2flf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPKTVXXTE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 R N 1.406 121.935 120.500 0.048 0.000 2.196 2 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 2 R C 1.759 178.123 176.300 0.106 0.000 1.121 2 R CA 2.404 58.542 56.100 0.063 0.000 0.930 2 R CB -1.374 28.937 30.300 0.018 0.000 0.890 2 R HN 0.639 nan 8.270 nan 0.000 0.435 3 A N 1.210 124.074 122.820 0.074 0.000 2.182 3 A HA -0.335 3.985 4.320 -0.000 0.000 0.235 3 A C 2.252 179.930 177.584 0.156 0.000 1.757 3 A CA 2.723 54.817 52.037 0.094 0.000 0.923 3 A CB -1.025 18.009 19.000 0.058 0.000 0.784 3 A HN 0.466 nan 8.150 nan 0.000 0.514 4 R N -1.395 119.173 120.500 0.113 0.000 2.103 4 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 4 R C 2.181 178.562 176.300 0.134 0.000 1.142 4 R CA 1.542 57.706 56.100 0.107 0.000 0.960 4 R CB -0.664 29.678 30.300 0.070 0.000 0.858 4 R HN 0.563 nan 8.270 nan 0.000 0.439 5 L N 0.253 121.573 121.223 0.162 0.000 2.079 5 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 5 L C 2.037 179.107 176.870 0.333 0.000 1.081 5 L CA 1.706 56.685 54.840 0.232 0.000 0.752 5 L CB -0.714 41.486 42.059 0.235 0.000 0.896 5 L HN 0.156 nan 8.230 nan 0.000 0.433 6 Y N 0.178 120.579 120.300 0.168 0.000 2.200 6 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 6 Y C 2.376 178.370 175.900 0.157 0.000 1.137 6 Y CA 1.519 59.708 58.100 0.148 0.000 1.163 6 Y CB -0.570 37.920 38.460 0.051 0.000 0.988 6 Y HN 0.215 nan 8.280 nan 0.000 0.518 7 A N 0.354 123.215 122.820 0.068 0.000 2.076 7 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 7 A C 2.292 179.823 177.584 -0.089 0.000 1.160 7 A CA 1.727 53.750 52.037 -0.023 0.000 0.653 7 A CB -1.255 17.780 19.000 0.058 0.000 0.801 7 A HN 0.617 nan 8.150 nan 0.000 0.455 8 A N -0.955 121.847 122.820 -0.030 0.000 1.850 8 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 8 A C 1.822 179.325 177.584 -0.135 0.000 1.208 8 A CA 1.098 53.079 52.037 -0.094 0.000 0.609 8 A CB -0.730 18.219 19.000 -0.085 0.000 0.860 8 A HN 0.389 nan 8.150 nan 0.000 0.448 9 F N 0.316 120.197 119.950 -0.116 0.000 2.120 9 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 9 F C 2.435 178.171 175.800 -0.107 0.000 1.095 9 F CA 1.916 59.920 58.000 0.007 0.000 1.249 9 F CB -0.420 38.645 39.000 0.109 0.000 0.995 9 F HN 0.180 nan 8.300 nan 0.000 0.480 10 R N 0.824 121.242 120.500 -0.137 0.000 2.080 10 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 10 R C 2.212 178.420 176.300 -0.153 0.000 1.137 10 R CA 2.079 58.038 56.100 -0.234 0.000 0.943 10 R CB -0.984 29.000 30.300 -0.528 0.000 0.846 10 R HN 0.432 nan 8.270 nan 0.000 0.431 11 Q N -0.392 119.295 119.800 -0.189 0.000 2.050 11 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 11 Q C 1.944 177.751 176.000 -0.322 0.000 0.980 11 Q CA 2.200 57.877 55.803 -0.211 0.000 0.840 11 Q CB -0.054 28.555 28.738 -0.216 0.000 0.898 11 Q HN 0.270 nan 8.270 nan 0.000 0.424 12 V N 0.657 120.309 119.914 -0.436 0.000 2.252 12 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 12 V C 2.332 178.142 176.094 -0.475 0.000 1.056 12 V CA 2.097 64.003 62.300 -0.656 0.000 1.022 12 V CB -1.410 29.913 31.823 -0.832 0.000 0.641 12 V HN 0.687 nan 8.190 nan 0.000 0.445 13 G N -1.080 107.566 108.800 -0.257 0.000 2.440 13 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 13 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 13 G C 1.483 176.415 174.900 0.055 0.000 1.154 13 G CA 0.997 46.137 45.100 0.067 0.000 0.767 13 G HN 0.577 nan 8.290 nan 0.000 0.552 14 E N 0.239 120.437 120.200 -0.003 0.000 2.051 14 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 14 E C 2.196 178.841 176.600 0.075 0.000 0.991 14 E CA 1.190 57.619 56.400 0.049 0.000 0.799 14 E CB -0.024 29.676 29.700 0.000 0.000 0.748 14 E HN 0.273 nan 8.360 nan 0.000 0.449 15 D N 0.499 120.868 120.400 -0.051 0.000 2.097 15 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 15 D C 2.084 178.476 176.300 0.154 0.000 0.984 15 D CA 0.665 54.664 54.000 -0.002 0.000 0.826 15 D CB -0.272 40.382 40.800 -0.245 0.000 0.973 15 D HN 0.102 nan 8.370 nan 0.000 0.460 16 L N -0.195 121.121 121.223 0.155 0.000 2.089 16 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 16 L C 2.330 179.322 176.870 0.203 0.000 1.079 16 L CA 0.982 55.943 54.840 0.202 0.000 0.758 16 L CB -0.358 41.779 42.059 0.131 0.000 0.891 16 L HN 0.026 nan 8.230 nan 0.000 0.433 17 F N 0.302 120.286 119.950 0.058 0.000 2.149 17 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 17 F C 2.399 178.225 175.800 0.043 0.000 1.095 17 F CA 1.098 59.129 58.000 0.052 0.000 1.276 17 F CB -0.246 38.783 39.000 0.048 0.000 1.023 17 F HN -0.044 nan 8.300 nan 0.000 0.480 18 A N -0.487 122.365 122.820 0.053 0.000 1.968 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 18 A C 2.017 179.558 177.584 -0.071 0.000 1.169 18 A CA 1.437 53.434 52.037 -0.066 0.000 0.638 18 A CB -0.766 18.261 19.000 0.046 0.000 0.812 18 A HN 0.467 nan 8.150 nan 0.000 0.446 19 Q N -0.937 118.865 119.800 0.003 0.000 2.297 19 Q HA 0.135 4.475 4.340 -0.000 0.000 0.204 19 Q C 1.200 177.182 176.000 -0.029 0.000 0.962 19 Q CA 1.249 57.060 55.803 0.013 0.000 0.879 19 Q CB -0.314 28.471 28.738 0.079 0.000 0.947 19 Q HN 1.038 nan 8.270 nan 0.000 0.462 20 G N -0.765 107.992 108.800 -0.070 0.000 2.141 20 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 20 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 20 G C 0.359 175.247 174.900 -0.020 0.000 0.984 20 G CA 0.402 45.455 45.100 -0.078 0.000 0.660 20 G HN 0.361 nan 8.290 nan 0.000 0.525 21 L N 0.315 121.547 121.223 0.014 0.000 2.592 21 L HA 0.507 4.847 4.340 -0.000 0.000 0.227 21 L C 1.186 178.113 176.870 0.095 0.000 1.127 21 L CA 0.474 55.336 54.840 0.038 0.000 0.884 21 L CB -0.183 41.884 42.059 0.014 0.000 1.065 21 L HN 0.584 nan 8.230 nan 0.000 0.457 22 I N -6.830 113.810 120.570 0.115 0.000 2.882 22 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 22 I C -0.430 175.793 176.117 0.177 0.000 1.462 22 I CA -0.652 60.746 61.300 0.163 0.000 1.000 22 I CB 1.735 39.868 38.000 0.223 0.000 1.340 22 I HN -0.352 nan 8.210 nan 0.000 0.462 23 S N 1.614 117.388 115.700 0.124 0.000 2.634 23 S HA 0.461 4.931 4.470 -0.000 0.000 0.261 23 S C 1.415 176.180 174.600 0.274 0.000 1.271 23 S CA 0.138 58.431 58.200 0.156 0.000 0.985 23 S CB 1.463 64.688 63.200 0.043 0.000 0.968 23 S HN 0.895 nan 8.310 nan 0.000 0.568 24 A N 0.472 123.460 122.820 0.279 0.000 2.084 24 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 24 A C 1.646 179.225 177.584 -0.009 0.000 1.161 24 A CA 2.163 54.258 52.037 0.097 0.000 0.653 24 A CB -0.794 18.239 19.000 0.055 0.000 0.802 24 A HN 0.889 nan 8.150 nan 0.000 0.457 25 T N -5.337 109.237 114.554 0.035 0.000 3.186 25 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 25 T C 0.654 175.365 174.700 0.019 0.000 0.915 25 T CA 0.419 62.525 62.100 0.011 0.000 0.902 25 T CB -0.468 68.397 68.868 -0.004 0.000 1.192 25 T HN 0.677 nan 8.240 nan 0.000 0.563 26 A N 1.187 124.017 122.820 0.018 0.000 2.325 26 A HA 0.734 5.054 4.320 -0.000 0.000 0.260 26 A C 1.281 178.897 177.584 0.054 0.000 1.133 26 A CA 0.407 52.434 52.037 -0.016 0.000 0.801 26 A CB -0.963 17.921 19.000 -0.193 0.000 1.092 26 A HN 1.747 nan 8.150 nan 0.000 0.504 27 G N -0.655 108.177 108.800 0.054 0.000 2.860 27 G HA2 0.197 4.157 3.960 -0.000 0.000 0.553 27 G HA3 0.197 4.157 3.960 -0.000 0.000 0.553 27 G C -0.740 174.141 174.900 -0.032 0.000 1.439 27 G CA 0.066 45.136 45.100 -0.050 0.000 0.879 27 G HN 2.317 nan 8.290 nan 0.000 0.545 28 N N -1.635 117.076 118.700 0.018 0.000 2.815 28 N HA 0.763 5.503 4.740 -0.000 0.000 0.253 28 N C -0.754 174.848 175.510 0.153 0.000 1.202 28 N CA -0.652 52.361 53.050 -0.062 0.000 0.925 28 N CB 1.188 39.738 38.487 0.105 0.000 1.622 28 N HN 1.234 nan 8.380 nan 0.000 0.497 29 F N -1.658 118.386 119.950 0.155 0.000 2.662 29 F HA 0.939 5.466 4.527 -0.000 0.000 0.312 29 F C -0.495 175.389 175.800 0.140 0.000 1.113 29 F CA -0.976 57.117 58.000 0.154 0.000 0.951 29 F CB 1.850 40.881 39.000 0.052 0.000 1.344 29 F HN 0.768 nan 8.300 nan 0.000 0.462 30 S N 0.021 115.922 115.700 0.335 0.000 2.611 30 S HA 0.818 5.288 4.470 -0.000 0.000 0.268 30 S C -1.510 173.301 174.600 0.353 0.000 1.156 30 S CA -0.401 58.025 58.200 0.377 0.000 0.817 30 S CB 1.388 64.724 63.200 0.227 0.000 1.122 30 S HN 1.968 nan 8.310 nan 0.000 0.466 31 V N -1.099 119.042 119.914 0.378 0.000 2.789 31 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 31 V C -0.144 175.961 176.094 0.019 0.000 1.073 31 V CA -1.064 61.365 62.300 0.215 0.000 0.921 31 V CB 1.599 33.532 31.823 0.184 0.000 1.009 31 V HN 1.239 nan 8.190 nan 0.000 0.426 32 R N 2.573 122.924 120.500 -0.248 0.000 2.590 32 R HA 0.559 4.899 4.340 -0.000 0.000 0.274 32 R C 0.155 176.374 176.300 -0.135 0.000 1.061 32 R CA 0.815 56.635 56.100 -0.468 0.000 1.081 32 R CB 0.749 30.789 30.300 -0.434 0.000 0.984 32 R HN 1.171 nan 8.270 nan 0.000 0.448 33 T N -0.121 114.373 114.554 -0.100 0.000 2.864 33 T HA 0.293 4.643 4.350 -0.000 0.000 0.289 33 T C 0.725 175.400 174.700 -0.042 0.000 1.082 33 T CA -1.051 61.026 62.100 -0.039 0.000 1.009 33 T CB 1.580 70.436 68.868 -0.021 0.000 1.234 33 T HN 0.599 nan 8.240 nan 0.000 0.526 34 K N 0.502 120.887 120.400 -0.025 0.000 1.986 34 K HA -0.170 4.150 4.320 -0.000 0.000 0.230 34 K C 2.265 178.848 176.600 -0.028 0.000 1.048 34 K CA 2.159 58.433 56.287 -0.021 0.000 1.008 34 K CB -1.297 31.193 32.500 -0.017 0.000 0.737 34 K HN 0.752 nan 8.250 nan 0.000 0.447 35 G N -0.390 108.386 108.800 -0.040 0.000 2.806 35 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 35 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 35 G C 1.129 175.998 174.900 -0.051 0.000 1.331 35 G CA 1.478 46.549 45.100 -0.048 0.000 0.807 35 G HN 0.545 nan 8.290 nan 0.000 0.644 36 G N -0.757 107.986 108.800 -0.095 0.000 2.506 36 G HA2 0.506 4.466 3.960 -0.000 0.000 0.188 36 G HA3 0.506 4.466 3.960 -0.000 0.000 0.188 36 G C -0.404 174.464 174.900 -0.054 0.000 1.780 36 G CA 0.317 45.370 45.100 -0.080 0.000 0.727 36 G HN 0.894 nan 8.290 nan 0.000 0.784 37 F N -0.899 119.001 119.950 -0.084 0.000 2.619 37 F HA 0.801 5.328 4.527 -0.000 0.000 0.308 37 F C -1.530 174.256 175.800 -0.023 0.000 1.097 37 F CA -1.645 56.276 58.000 -0.132 0.000 0.953 37 F CB 1.612 40.525 39.000 -0.145 0.000 1.287 37 F HN 0.344 nan 8.300 nan 0.000 0.446 38 L N 4.407 125.775 121.223 0.242 0.000 2.289 38 L HA 0.761 5.101 4.340 -0.000 0.000 0.285 38 L C -1.096 175.972 176.870 0.330 0.000 1.049 38 L CA -0.608 54.333 54.840 0.168 0.000 0.804 38 L CB 1.050 43.186 42.059 0.127 0.000 1.195 38 L HN 0.849 nan 8.230 nan 0.000 0.428 39 I N 2.386 123.059 120.570 0.171 0.000 2.994 39 I HA 0.402 4.572 4.170 -0.000 0.000 0.306 39 I C -0.267 175.826 176.117 -0.039 0.000 1.195 39 I CA -0.585 60.802 61.300 0.144 0.000 1.001 39 I CB 2.582 40.689 38.000 0.178 0.000 1.244 39 I HN 0.789 nan 8.210 nan 0.000 0.437 40 T N 1.948 116.430 114.554 -0.120 0.000 2.932 40 T HA 0.187 4.537 4.350 -0.000 0.000 0.312 40 T C 0.120 174.749 174.700 -0.119 0.000 1.071 40 T CA -0.291 61.686 62.100 -0.205 0.000 1.128 40 T CB 0.724 69.337 68.868 -0.424 0.000 0.984 40 T HN 0.538 nan 8.240 nan 0.000 0.549 41 K N 0.776 121.119 120.400 -0.096 0.000 2.273 41 K HA 0.364 4.684 4.320 -0.000 0.000 0.240 41 K C 0.594 177.169 176.600 -0.043 0.000 1.056 41 K CA -0.579 55.676 56.287 -0.054 0.000 0.910 41 K CB 0.550 33.022 32.500 -0.046 0.000 1.196 41 K HN 0.669 nan 8.250 nan 0.000 0.509 42 S N -0.818 114.871 115.700 -0.018 0.000 2.585 42 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 42 S C -0.150 174.444 174.600 -0.010 0.000 1.241 42 S CA 0.210 58.407 58.200 -0.005 0.000 1.041 42 S CB 0.897 64.105 63.200 0.013 0.000 0.987 42 S HN 0.776 nan 8.310 nan 0.000 0.512 43 G N 1.777 110.573 108.800 -0.006 0.000 2.372 43 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.290 43 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.290 43 G C -0.218 174.671 174.900 -0.018 0.000 0.965 43 G CA 0.644 45.739 45.100 -0.008 0.000 1.263 43 G HN 1.345 nan 8.290 nan 0.000 0.498 44 V N 0.548 120.446 119.914 -0.026 0.000 2.760 44 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 44 V C -0.054 176.015 176.094 -0.042 0.000 1.077 44 V CA -1.154 61.127 62.300 -0.032 0.000 0.910 44 V CB 1.918 33.721 31.823 -0.033 0.000 1.008 44 V HN 0.404 nan 8.190 nan 0.000 0.424 45 Q N 4.439 124.206 119.800 -0.056 0.000 2.256 45 Q HA 0.058 4.398 4.340 -0.000 0.000 0.281 45 Q C 0.663 176.610 176.000 -0.088 0.000 1.162 45 Q CA 0.336 56.077 55.803 -0.104 0.000 0.943 45 Q CB 0.476 29.133 28.738 -0.135 0.000 1.195 45 Q HN 0.729 nan 8.270 nan 0.000 0.403 46 K N 1.588 121.949 120.400 -0.064 0.000 2.360 46 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 46 K C 1.585 178.195 176.600 0.016 0.000 1.046 46 K CA 1.186 57.497 56.287 0.041 0.000 0.945 46 K CB 0.106 32.698 32.500 0.153 0.000 0.750 46 K HN 0.605 nan 8.250 nan 0.000 0.464 47 A N 0.204 122.914 122.820 -0.183 0.000 2.132 47 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 47 A C 1.184 178.709 177.584 -0.100 0.000 1.154 47 A CA 0.571 52.488 52.037 -0.201 0.000 0.753 47 A CB 0.142 18.753 19.000 -0.649 0.000 0.826 47 A HN 0.118 nan 8.150 nan 0.000 0.469 48 R N -0.456 119.995 120.500 -0.082 0.000 2.690 48 R HA 0.380 4.720 4.340 -0.000 0.000 0.419 48 R C -0.855 175.458 176.300 0.023 0.000 1.090 48 R CA -0.281 55.804 56.100 -0.026 0.000 1.064 48 R CB 0.250 30.524 30.300 -0.044 0.000 1.391 48 R HN 0.321 nan 8.270 nan 0.000 0.586 49 L N 1.628 122.878 121.223 0.045 0.000 2.559 49 L HA -0.014 4.326 4.340 -0.000 0.000 0.282 49 L C 0.989 177.972 176.870 0.188 0.000 1.232 49 L CA 0.765 55.657 54.840 0.087 0.000 0.885 49 L CB 0.179 42.296 42.059 0.097 0.000 1.131 49 L HN 0.297 nan 8.230 nan 0.000 0.498 50 T N -0.588 114.086 114.554 0.200 0.000 2.940 50 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 50 T C -2.156 172.702 174.700 0.264 0.000 1.045 50 T CA -1.966 60.276 62.100 0.237 0.000 1.018 50 T CB 1.999 70.905 68.868 0.064 0.000 1.151 50 T HN 0.231 nan 8.240 nan 0.000 0.529 51 P HA 0.023 nan 4.420 nan 0.000 0.222 51 P C 0.685 177.960 177.300 -0.041 0.000 1.147 51 P CA 0.802 63.857 63.100 -0.076 0.000 0.790 51 P CB 0.028 31.528 31.700 -0.333 0.000 0.780 52 E N -1.071 119.105 120.200 -0.040 0.000 2.502 52 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 52 E C 0.625 177.204 176.600 -0.036 0.000 1.062 52 E CA 0.498 56.872 56.400 -0.044 0.000 0.867 52 E CB -0.757 28.917 29.700 -0.042 0.000 0.888 52 E HN 0.257 nan 8.360 nan 0.000 0.510 53 D N 0.079 120.466 120.400 -0.021 0.000 2.358 53 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 53 D C -0.124 176.126 176.300 -0.083 0.000 1.123 53 D CA 0.179 54.159 54.000 -0.035 0.000 0.833 53 D CB 0.448 41.245 40.800 -0.004 0.000 0.946 53 D HN 0.153 nan 8.370 nan 0.000 0.505 54 L N 0.288 121.445 121.223 -0.111 0.000 2.388 54 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 54 L C -0.641 176.154 176.870 -0.126 0.000 0.998 54 L CA -0.821 53.916 54.840 -0.171 0.000 0.817 54 L CB 2.513 44.375 42.059 -0.328 0.000 1.338 54 L HN -0.330 nan 8.230 nan 0.000 0.414 55 L N 1.222 122.380 121.223 -0.108 0.000 2.422 55 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 55 L C -0.309 176.494 176.870 -0.112 0.000 0.984 55 L CA -0.782 54.002 54.840 -0.093 0.000 0.819 55 L CB 2.610 44.629 42.059 -0.067 0.000 1.330 55 L HN 0.539 nan 8.230 nan 0.000 0.410 56 E N 1.440 121.557 120.200 -0.137 0.000 2.374 56 E HA 0.493 4.843 4.350 -0.000 0.000 0.260 56 E C -1.103 175.313 176.600 -0.308 0.000 1.101 56 E CA -0.269 56.010 56.400 -0.202 0.000 0.907 56 E CB 2.296 31.902 29.700 -0.157 0.000 1.014 56 E HN 0.215 nan 8.360 nan 0.000 0.427 57 V N 3.535 123.118 119.914 -0.551 0.000 2.653 57 V HA 0.186 4.306 4.120 -0.000 0.000 0.298 57 V C -2.397 173.330 176.094 -0.612 0.000 1.097 57 V CA -1.450 60.459 62.300 -0.650 0.000 0.908 57 V CB 2.017 33.228 31.823 -1.019 0.000 1.024 57 V HN 0.557 nan 8.190 nan 0.000 0.435 58 P HA 0.288 nan 4.420 nan 0.000 0.274 58 P C 0.833 178.106 177.300 -0.045 0.000 1.231 58 P CA -0.232 62.781 63.100 -0.145 0.000 0.790 58 P CB 1.483 33.136 31.700 -0.079 0.000 0.951 59 L N -0.378 120.870 121.223 0.042 0.000 2.456 59 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 59 L C 0.924 177.856 176.870 0.103 0.000 1.148 59 L CA 1.345 56.270 54.840 0.142 0.000 0.825 59 L CB -0.351 41.792 42.059 0.140 0.000 0.937 59 L HN 0.356 nan 8.230 nan 0.000 0.450 60 E N -0.484 119.748 120.200 0.054 0.000 2.290 60 E HA 0.597 4.947 4.350 -0.000 0.000 0.274 60 E C -0.036 176.579 176.600 0.025 0.000 0.889 60 E CA 0.298 56.724 56.400 0.044 0.000 0.760 60 E CB 2.159 31.879 29.700 0.034 0.000 1.206 60 E HN 0.102 nan 8.360 nan 0.000 0.419 61 G N 3.366 112.183 108.800 0.029 0.000 2.337 61 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.197 61 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.197 61 G C -2.557 172.354 174.900 0.018 0.000 1.238 61 G CA -1.067 44.044 45.100 0.017 0.000 1.119 61 G HN 0.415 nan 8.290 nan 0.000 0.514 62 P HA 0.494 nan 4.420 nan 0.000 0.274 62 P C 0.073 177.374 177.300 0.002 0.000 1.291 62 P CA -0.265 62.839 63.100 0.007 0.000 0.815 62 P CB 0.275 31.974 31.700 -0.001 0.000 0.897 63 I N 6.540 127.123 120.570 0.021 0.000 2.581 63 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 63 I C -1.308 174.815 176.117 0.009 0.000 1.129 63 I CA -1.661 59.653 61.300 0.024 0.000 1.397 63 I CB 0.114 38.155 38.000 0.069 0.000 1.399 63 I HN 0.219 nan 8.210 nan 0.000 0.537 64 P HA 0.006 nan 4.420 nan 0.000 0.264 64 P C -0.496 176.804 177.300 -0.000 0.000 1.193 64 P CA -0.205 62.886 63.100 -0.016 0.000 0.763 64 P CB 0.400 32.078 31.700 -0.037 0.000 0.810 65 E N 1.592 121.793 120.200 0.003 0.000 2.398 65 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 65 E C 0.784 177.387 176.600 0.004 0.000 1.046 65 E CA -0.320 56.086 56.400 0.010 0.000 0.908 65 E CB 0.030 29.735 29.700 0.009 0.000 0.963 65 E HN 0.716 nan 8.360 nan 0.000 0.431 66 G N 1.327 110.133 108.800 0.011 0.000 2.278 66 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.210 66 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.210 66 G C 0.387 175.291 174.900 0.008 0.000 1.000 66 G CA -0.133 44.969 45.100 0.004 0.000 0.635 66 G HN 0.968 nan 8.290 nan 0.000 0.495 67 A N 0.554 123.385 122.820 0.019 0.000 2.386 67 A HA 0.709 5.029 4.320 -0.000 0.000 0.246 67 A C 1.167 178.786 177.584 0.058 0.000 1.089 67 A CA 1.215 53.274 52.037 0.036 0.000 0.790 67 A CB 0.313 19.348 19.000 0.059 0.000 1.042 67 A HN 1.807 nan 8.150 nan 0.000 0.497 68 S N -0.182 115.559 115.700 0.068 0.000 2.571 68 S HA 0.020 4.489 4.470 -0.000 0.000 0.298 68 S C 1.324 175.999 174.600 0.125 0.000 1.280 68 S CA 0.018 58.269 58.200 0.086 0.000 1.052 68 S CB 0.073 63.333 63.200 0.100 0.000 0.799 68 S HN 0.796 nan 8.310 nan 0.000 0.501 69 V N 4.426 124.410 119.914 0.117 0.000 2.594 69 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 69 V C 1.726 177.918 176.094 0.164 0.000 1.069 69 V CA 1.980 64.353 62.300 0.121 0.000 1.082 69 V CB -0.677 31.212 31.823 0.110 0.000 0.680 69 V HN 0.876 nan 8.190 nan 0.000 0.469 70 E N -0.436 119.895 120.200 0.218 0.000 2.370 70 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 70 E C 1.625 178.421 176.600 0.328 0.000 1.057 70 E CA -0.040 56.523 56.400 0.272 0.000 1.011 70 E CB 0.256 30.172 29.700 0.360 0.000 1.132 70 E HN 0.461 nan 8.360 nan 0.000 0.450 71 S N 0.220 116.094 115.700 0.290 0.000 2.423 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 71 S C 2.327 177.093 174.600 0.277 0.000 1.014 71 S CA 1.136 59.541 58.200 0.341 0.000 0.965 71 S CB -0.157 63.268 63.200 0.375 0.000 0.785 71 S HN 0.372 nan 8.310 nan 0.000 0.495 72 V N 0.490 120.525 119.914 0.202 0.000 2.332 72 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 72 V C 2.091 178.220 176.094 0.057 0.000 1.055 72 V CA 1.605 63.987 62.300 0.137 0.000 1.038 72 V CB -1.450 30.429 31.823 0.094 0.000 0.651 72 V HN 0.368 nan 8.190 nan 0.000 0.450 73 V N 0.249 120.176 119.914 0.022 0.000 2.295 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 73 V C 2.701 178.644 176.094 -0.252 0.000 1.049 73 V CA 2.407 64.624 62.300 -0.138 0.000 1.024 73 V CB -1.237 30.487 31.823 -0.165 0.000 0.648 73 V HN 0.614 nan 8.190 nan 0.000 0.447 74 H N 0.545 119.488 119.070 -0.212 0.000 2.290 74 H HA -0.188 4.368 4.556 0.000 0.000 0.298 74 H C 2.563 177.573 175.328 -0.529 0.000 1.087 74 H CA 2.303 58.066 56.048 -0.475 0.000 1.291 74 H CB -0.240 29.157 29.762 -0.608 0.000 1.369 74 H HN 0.359 nan 8.280 nan 0.000 0.492 75 R N 1.208 121.586 120.500 -0.203 0.000 2.119 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.246 75 R C 2.013 178.362 176.300 0.082 0.000 1.146 75 R CA 1.993 58.188 56.100 0.158 0.000 0.962 75 R CB -0.072 30.466 30.300 0.396 0.000 0.863 75 R HN 0.151 nan 8.270 nan 0.000 0.442 76 E N 0.296 120.481 120.200 -0.025 0.000 2.031 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 76 E C 2.015 178.551 176.600 -0.107 0.000 0.994 76 E CA 1.579 57.947 56.400 -0.054 0.000 0.800 76 E CB -0.231 29.410 29.700 -0.099 0.000 0.752 76 E HN 0.227 nan 8.360 nan 0.000 0.447 77 V N 0.109 119.876 119.914 -0.245 0.000 2.469 77 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 77 V C 1.731 177.691 176.094 -0.223 0.000 1.064 77 V CA 1.837 63.950 62.300 -0.313 0.000 1.066 77 V CB -0.635 30.887 31.823 -0.502 0.000 0.667 77 V HN 0.386 nan 8.190 nan 0.000 0.461 78 Y N -0.656 119.627 120.300 -0.028 0.000 2.546 78 Y HA 0.051 4.601 4.550 0.000 0.000 0.287 78 Y C 2.556 178.484 175.900 0.047 0.000 1.158 78 Y CA 0.299 58.417 58.100 0.030 0.000 1.307 78 Y CB 0.020 38.536 38.460 0.092 0.000 1.036 78 Y HN 0.126 nan 8.280 nan 0.000 0.532 79 R N -0.215 120.380 120.500 0.158 0.000 2.156 79 R HA 0.115 4.455 4.340 -0.000 0.000 0.207 79 R C 1.193 177.528 176.300 0.059 0.000 1.040 79 R CA 0.554 56.720 56.100 0.111 0.000 1.013 79 R CB 0.166 30.520 30.300 0.089 0.000 0.931 79 R HN 0.173 nan 8.270 nan 0.000 0.465 80 R N -0.226 120.288 120.500 0.025 0.000 2.577 80 R HA 0.255 4.595 4.340 -0.000 0.000 0.344 80 R C -0.517 175.777 176.300 -0.011 0.000 1.037 80 R CA 0.076 56.175 56.100 -0.001 0.000 1.102 80 R CB 1.504 31.789 30.300 -0.025 0.000 1.313 80 R HN -0.074 nan 8.270 nan 0.000 0.561 81 T N -1.763 112.796 114.554 0.008 0.000 2.769 81 T HA 0.295 4.645 4.350 -0.000 0.000 0.306 81 T C -0.123 174.604 174.700 0.046 0.000 1.400 81 T CA -0.658 61.443 62.100 0.002 0.000 1.007 81 T CB 1.865 70.708 68.868 -0.041 0.000 1.392 81 T HN 0.157 nan 8.240 nan 0.000 0.500 82 G N 0.773 109.596 108.800 0.038 0.000 3.882 82 G HA2 0.535 4.495 3.960 -0.000 0.000 0.283 82 G HA3 0.535 4.495 3.960 -0.000 0.000 0.283 82 G C 0.322 175.273 174.900 0.085 0.000 1.283 82 G CA -0.062 45.075 45.100 0.061 0.000 1.402 82 G HN 0.890 nan 8.290 nan 0.000 0.618 83 A N 0.312 123.208 122.820 0.126 0.000 2.371 83 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 83 A C 1.152 178.926 177.584 0.316 0.000 1.089 83 A CA -0.508 51.629 52.037 0.167 0.000 0.794 83 A CB 0.669 19.706 19.000 0.063 0.000 1.029 83 A HN 0.451 nan 8.150 nan 0.000 0.488 84 R N 0.329 120.989 120.500 0.267 0.000 2.517 84 R HA 0.452 4.792 4.340 -0.000 0.000 0.265 84 R C -0.151 176.292 176.300 0.238 0.000 0.921 84 R CA 0.782 57.005 56.100 0.204 0.000 1.054 84 R CB 0.769 31.128 30.300 0.099 0.000 1.340 84 R HN 0.840 nan 8.270 nan 0.000 0.551 85 A N 1.273 124.278 122.820 0.308 0.000 2.594 85 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 85 A C -2.111 175.611 177.584 0.230 0.000 1.061 85 A CA -0.585 51.610 52.037 0.263 0.000 0.689 85 A CB 1.729 20.788 19.000 0.098 0.000 1.280 85 A HN 0.057 nan 8.150 nan 0.000 0.406 86 L N 1.589 122.968 121.223 0.260 0.000 2.464 86 L HA 0.765 5.105 4.340 -0.000 0.000 0.266 86 L C -1.571 175.462 176.870 0.272 0.000 0.965 86 L CA -0.348 54.615 54.840 0.205 0.000 0.833 86 L CB 2.260 44.412 42.059 0.154 0.000 1.296 86 L HN 0.592 nan 8.230 nan 0.000 0.405 87 V N 4.233 124.245 119.914 0.164 0.000 2.448 87 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 87 V C -0.673 175.435 176.094 0.024 0.000 1.025 87 V CA -0.499 61.900 62.300 0.165 0.000 0.859 87 V CB 1.482 33.328 31.823 0.039 0.000 0.988 87 V HN 0.820 nan 8.190 nan 0.000 0.431 88 H N 4.141 123.128 119.070 -0.139 0.000 2.673 88 H HA 0.760 5.316 4.556 -0.000 0.000 0.293 88 H C -0.126 174.982 175.328 -0.367 0.000 1.065 88 H CA -0.180 55.505 56.048 -0.604 0.000 1.236 88 H CB 1.125 30.355 29.762 -0.886 0.000 1.389 88 H HN 0.850 nan 8.280 nan 0.000 0.481 89 A N 3.558 126.231 122.820 -0.246 0.000 2.616 89 A HA 0.429 4.749 4.320 -0.000 0.000 0.253 89 A C -1.193 176.078 177.584 -0.522 0.000 1.239 89 A CA -0.775 51.117 52.037 -0.242 0.000 0.914 89 A CB 1.025 19.982 19.000 -0.072 0.000 1.454 89 A HN 0.891 nan 8.150 nan 0.000 0.460 90 H N 0.254 119.257 119.070 -0.113 0.000 2.429 90 H HA 0.342 4.898 4.556 -0.000 0.000 0.231 90 H C -2.685 172.607 175.328 -0.060 0.000 1.416 90 H CA -1.370 54.620 56.048 -0.098 0.000 1.443 90 H CB 0.331 30.034 29.762 -0.099 0.000 1.591 90 H HN 0.360 nan 8.280 nan 0.000 0.507 91 P HA 0.032 nan 4.420 nan 0.000 0.266 91 P C 0.427 177.728 177.300 0.002 0.000 1.215 91 P CA -0.018 63.069 63.100 -0.022 0.000 0.763 91 P CB 1.742 33.405 31.700 -0.062 0.000 0.806 92 R N 2.345 122.853 120.500 0.013 0.000 2.056 92 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 92 R C 2.208 178.519 176.300 0.019 0.000 1.149 92 R CA 1.260 57.378 56.100 0.029 0.000 0.937 92 R CB -1.185 29.134 30.300 0.032 0.000 0.835 92 R HN 0.228 nan 8.270 nan 0.000 0.430 93 V N 1.382 121.293 119.914 -0.006 0.000 2.324 93 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 93 V C 2.374 178.453 176.094 -0.026 0.000 1.060 93 V CA 2.076 64.362 62.300 -0.023 0.000 1.042 93 V CB -0.855 30.922 31.823 -0.076 0.000 0.650 93 V HN 0.489 nan 8.190 nan 0.000 0.450 94 A N -0.582 122.214 122.820 -0.041 0.000 1.902 94 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 94 A C 2.407 179.949 177.584 -0.071 0.000 1.181 94 A CA 1.989 53.992 52.037 -0.057 0.000 0.623 94 A CB -0.622 18.337 19.000 -0.068 0.000 0.818 94 A HN 0.333 nan 8.150 nan 0.000 0.443 95 V N -0.259 119.617 119.914 -0.063 0.000 2.358 95 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 95 V C 3.050 179.062 176.094 -0.137 0.000 1.047 95 V CA 1.822 64.042 62.300 -0.134 0.000 1.035 95 V CB -1.007 30.783 31.823 -0.056 0.000 0.658 95 V HN 0.617 nan 8.190 nan 0.000 0.452 96 A N -0.175 122.683 122.820 0.063 0.000 1.908 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 96 A C 2.025 179.716 177.584 0.178 0.000 1.181 96 A CA 1.641 53.815 52.037 0.229 0.000 0.627 96 A CB -0.495 18.604 19.000 0.164 0.000 0.818 96 A HN 0.525 nan 8.150 nan 0.000 0.445 97 L N -0.164 121.095 121.223 0.059 0.000 2.610 97 L HA 0.017 4.357 4.340 -0.000 0.000 0.232 97 L C 1.873 178.746 176.870 0.005 0.000 1.149 97 L CA 0.625 55.496 54.840 0.051 0.000 0.872 97 L CB -0.260 41.809 42.059 0.017 0.000 0.992 97 L HN 0.285 nan 8.230 nan 0.000 0.447 98 S N -0.593 115.051 115.700 -0.092 0.000 2.486 98 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 98 S C 1.612 176.076 174.600 -0.228 0.000 1.011 98 S CA 0.155 58.246 58.200 -0.182 0.000 0.921 98 S CB -0.070 62.961 63.200 -0.282 0.000 0.785 98 S HN 0.286 nan 8.310 nan 0.000 0.517 99 F N 1.241 121.113 119.950 -0.130 0.000 2.307 99 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 99 F C 1.737 177.182 175.800 -0.592 0.000 1.076 99 F CA 1.200 59.003 58.000 -0.329 0.000 1.383 99 F CB -0.130 38.649 39.000 -0.368 0.000 1.055 99 F HN 0.348 nan 8.300 nan 0.000 0.526 100 H N -1.957 117.206 119.070 0.155 0.000 3.052 100 H HA 0.346 4.902 4.556 -0.000 0.000 0.257 100 H C 0.037 175.394 175.328 0.047 0.000 1.193 100 H CA -0.245 55.860 56.048 0.095 0.000 1.072 100 H CB 0.441 30.258 29.762 0.092 0.000 1.685 100 H HN -0.003 nan 8.280 nan 0.000 0.630 101 L N -0.912 120.359 121.223 0.080 0.000 2.335 101 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 101 L C 0.983 177.856 176.870 0.006 0.000 1.016 101 L CA -0.342 54.523 54.840 0.042 0.000 0.805 101 L CB 1.782 43.849 42.059 0.013 0.000 1.311 101 L HN 0.033 nan 8.230 nan 0.000 0.456 102 S N -1.174 114.522 115.700 -0.006 0.000 2.613 102 S HA 0.325 4.795 4.470 -0.000 0.000 0.235 102 S C 0.380 174.949 174.600 -0.051 0.000 1.073 102 S CA -0.138 58.046 58.200 -0.026 0.000 0.899 102 S CB 0.388 63.580 63.200 -0.014 0.000 0.818 102 S HN 0.531 nan 8.310 nan 0.000 0.484 103 R N 0.304 120.779 120.500 -0.042 0.000 2.771 103 R HA 0.547 4.887 4.340 -0.000 0.000 0.274 103 R C -2.069 174.207 176.300 -0.040 0.000 0.987 103 R CA -0.758 55.309 56.100 -0.056 0.000 0.908 103 R CB 1.753 32.026 30.300 -0.045 0.000 1.213 103 R HN 0.169 nan 8.270 nan 0.000 0.468 104 L N 2.340 123.534 121.223 -0.048 0.000 2.325 104 L HA 0.448 4.787 4.340 -0.000 0.000 0.281 104 L C -0.826 176.027 176.870 -0.028 0.000 1.004 104 L CA -0.257 54.561 54.840 -0.037 0.000 0.823 104 L CB 1.153 43.183 42.059 -0.048 0.000 1.236 104 L HN 0.445 nan 8.230 nan 0.000 0.415 105 R N 5.740 126.228 120.500 -0.021 0.000 2.310 105 R HA 0.419 4.759 4.340 -0.000 0.000 0.316 105 R C -2.471 173.813 176.300 -0.026 0.000 1.004 105 R CA -1.818 54.271 56.100 -0.018 0.000 0.900 105 R CB 1.071 31.363 30.300 -0.013 0.000 1.152 105 R HN 0.462 nan 8.270 nan 0.000 0.513 106 P HA -0.024 nan 4.420 nan 0.000 0.262 106 P C 0.657 177.928 177.300 -0.048 0.000 1.182 106 P CA 0.183 63.263 63.100 -0.034 0.000 0.761 106 P CB 0.724 32.413 31.700 -0.019 0.000 0.795 107 L N 1.575 122.755 121.223 -0.072 0.000 2.567 107 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 107 L C 0.902 177.722 176.870 -0.083 0.000 1.119 107 L CA 0.395 55.173 54.840 -0.104 0.000 0.871 107 L CB -0.353 41.590 42.059 -0.193 0.000 1.036 107 L HN 0.466 nan 8.230 nan 0.000 0.459 108 D N 0.016 120.381 120.400 -0.059 0.000 2.175 108 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 108 D C 1.098 177.375 176.300 -0.038 0.000 1.047 108 D CA -0.559 53.413 54.000 -0.047 0.000 0.883 108 D CB 2.784 43.563 40.800 -0.035 0.000 1.180 108 D HN -0.146 nan 8.370 nan 0.000 0.438 109 L N 1.762 122.960 121.223 -0.042 0.000 1.987 109 L HA -0.301 4.038 4.340 -0.000 0.000 0.230 109 L C 2.339 179.182 176.870 -0.045 0.000 1.089 109 L CA 2.552 57.365 54.840 -0.045 0.000 0.802 109 L CB -0.761 41.264 42.059 -0.057 0.000 0.905 109 L HN 0.763 nan 8.230 nan 0.000 0.441 110 E N -0.895 119.269 120.200 -0.060 0.000 2.086 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 110 E C 1.995 178.576 176.600 -0.033 0.000 1.012 110 E CA 1.655 58.008 56.400 -0.078 0.000 0.812 110 E CB -0.681 28.989 29.700 -0.050 0.000 0.743 110 E HN 0.714 nan 8.360 nan 0.000 0.453 111 G N 0.186 108.987 108.800 0.002 0.000 2.408 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 111 G C 1.459 176.375 174.900 0.027 0.000 1.150 111 G CA 0.716 45.834 45.100 0.032 0.000 0.776 111 G HN 0.332 nan 8.290 nan 0.000 0.542 112 Q N -0.815 118.989 119.800 0.005 0.000 2.291 112 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 112 Q C 2.156 178.162 176.000 0.010 0.000 0.970 112 Q CA 1.158 56.964 55.803 0.004 0.000 0.876 112 Q CB -0.103 28.632 28.738 -0.005 0.000 0.935 112 Q HN 0.758 nan 8.270 nan 0.000 0.455 113 H N -0.521 118.487 119.070 -0.105 0.000 2.333 113 H HA -0.135 4.421 4.556 -0.000 0.000 0.302 113 H C 1.140 176.432 175.328 -0.060 0.000 1.075 113 H CA 1.718 57.674 56.048 -0.153 0.000 1.348 113 H CB 0.001 29.565 29.762 -0.330 0.000 1.393 113 H HN 0.148 nan 8.280 nan 0.000 0.509 114 Y N 0.275 120.447 120.300 -0.215 0.000 2.177 114 Y HA 0.156 4.706 4.550 -0.000 0.000 0.291 114 Y C 1.373 177.188 175.900 -0.141 0.000 1.117 114 Y CA 0.598 58.554 58.100 -0.240 0.000 1.114 114 Y CB -0.248 38.161 38.460 -0.084 0.000 1.017 114 Y HN 0.082 nan 8.280 nan 0.000 0.505 115 L N 1.399 122.693 121.223 0.119 0.000 2.719 115 L HA 0.188 4.528 4.340 -0.000 0.000 0.236 115 L C 1.139 178.029 176.870 0.034 0.000 1.285 115 L CA -0.200 54.673 54.840 0.055 0.000 1.222 115 L CB -0.159 41.926 42.059 0.043 0.000 1.493 115 L HN 0.159 nan 8.230 nan 0.000 0.415 116 K N 1.365 121.776 120.400 0.019 0.000 2.056 116 K HA -0.253 4.067 4.320 -0.000 0.000 0.225 116 K C 0.781 177.401 176.600 0.032 0.000 1.053 116 K CA 1.930 58.226 56.287 0.014 0.000 0.966 116 K CB -0.077 32.425 32.500 0.004 0.000 0.735 116 K HN 0.528 nan 8.250 nan 0.000 0.455 117 E N 0.070 120.312 120.200 0.070 0.000 2.304 117 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 117 E C -1.741 174.888 176.600 0.049 0.000 0.898 117 E CA -0.603 55.832 56.400 0.058 0.000 0.764 117 E CB 1.984 31.730 29.700 0.076 0.000 1.216 117 E HN -0.088 nan 8.360 nan 0.000 0.419 118 V N 5.768 125.665 119.914 -0.028 0.000 2.333 118 V HA 0.414 4.534 4.120 -0.000 0.000 0.274 118 V C -2.056 173.945 176.094 -0.156 0.000 1.028 118 V CA -1.631 60.618 62.300 -0.085 0.000 0.851 118 V CB 0.888 32.673 31.823 -0.062 0.000 1.000 118 V HN 0.624 nan 8.190 nan 0.000 0.456 119 P HA 0.232 nan 4.420 nan 0.000 0.279 119 P C -0.690 176.502 177.300 -0.181 0.000 1.239 119 P CA -0.152 62.785 63.100 -0.272 0.000 0.789 119 P CB 1.654 33.084 31.700 -0.450 0.000 0.933 120 V N 4.596 124.428 119.914 -0.136 0.000 2.328 120 V HA 0.218 4.338 4.120 -0.000 0.000 0.278 120 V C 0.619 176.651 176.094 -0.104 0.000 1.021 120 V CA -0.582 61.649 62.300 -0.114 0.000 0.838 120 V CB 0.687 32.450 31.823 -0.099 0.000 0.999 120 V HN 0.352 nan 8.190 nan 0.000 0.447 121 L N 4.255 125.417 121.223 -0.102 0.000 2.349 121 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 121 L C 0.458 177.289 176.870 -0.066 0.000 1.115 121 L CA -0.190 54.599 54.840 -0.085 0.000 0.820 121 L CB 1.095 43.099 42.059 -0.092 0.000 1.135 121 L HN 0.713 nan 8.230 nan 0.000 0.445 122 A N 4.127 126.917 122.820 -0.049 0.000 2.984 122 A HA 0.659 4.979 4.320 -0.000 0.000 0.320 122 A C -2.391 175.184 177.584 -0.015 0.000 1.142 122 A CA -0.955 51.063 52.037 -0.033 0.000 0.772 122 A CB -0.022 18.959 19.000 -0.031 0.000 1.195 122 A HN 0.522 nan 8.150 nan 0.000 0.459 123 P HA 0.511 nan 4.420 nan 0.000 0.274 123 P C -0.046 177.258 177.300 0.006 0.000 1.237 123 P CA -0.095 63.002 63.100 -0.005 0.000 0.793 123 P CB 0.800 32.495 31.700 -0.008 0.000 0.977 124 K N -0.559 119.844 120.400 0.005 0.000 2.261 124 K HA 0.673 4.993 4.320 -0.000 0.000 0.242 124 K C -0.731 175.872 176.600 0.005 0.000 1.083 124 K CA -0.771 55.522 56.287 0.010 0.000 0.880 124 K CB 1.507 34.013 32.500 0.010 0.000 1.353 124 K HN 0.521 nan 8.250 nan 0.000 0.486 125 T N -1.591 112.966 114.554 0.005 0.000 2.815 125 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 125 T C 0.351 175.052 174.700 0.002 0.000 1.000 125 T CA -0.852 61.249 62.100 0.003 0.000 0.958 125 T CB 0.765 69.635 68.868 0.003 0.000 0.944 125 T HN 0.216 nan 8.240 nan 0.000 0.442 130 E N 2.299 122.499 120.200 0.000 0.000 2.265 130 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 130 E C 2.291 178.876 176.600 -0.025 0.000 0.996 130 E CA 1.809 58.203 56.400 -0.009 0.000 0.832 130 E CB -0.273 29.427 29.700 0.001 0.000 0.756 130 E HN 0.710 nan 8.360 nan 0.000 0.491 131 E N 0.506 120.694 120.200 -0.021 0.000 2.047 131 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 131 E C 1.980 178.553 176.600 -0.045 0.000 0.987 131 E CA 1.354 57.737 56.400 -0.028 0.000 0.799 131 E CB -0.912 28.776 29.700 -0.019 0.000 0.752 131 E HN 0.449 nan 8.360 nan 0.000 0.449 132 A N 0.825 123.619 122.820 -0.043 0.000 1.898 132 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 132 A C 2.813 180.331 177.584 -0.109 0.000 1.181 132 A CA 2.248 54.248 52.037 -0.062 0.000 0.620 132 A CB -0.667 18.313 19.000 -0.033 0.000 0.819 132 A HN 1.036 nan 8.150 nan 0.000 0.442 133 A N -0.561 122.203 122.820 -0.093 0.000 2.070 133 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 133 A C 2.024 179.519 177.584 -0.148 0.000 1.159 133 A CA 1.380 53.337 52.037 -0.134 0.000 0.656 133 A CB -0.442 18.512 19.000 -0.076 0.000 0.800 133 A HN 0.481 nan 8.150 nan 0.000 0.453 134 L N -1.530 119.629 121.223 -0.106 0.000 2.375 134 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 134 L C 2.697 179.501 176.870 -0.111 0.000 1.108 134 L CA 0.997 55.780 54.840 -0.096 0.000 0.830 134 L CB -0.183 41.840 42.059 -0.060 0.000 0.959 134 L HN 0.481 nan 8.230 nan 0.000 0.457 135 S N -0.251 115.377 115.700 -0.121 0.000 2.377 135 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 135 S C 1.961 176.453 174.600 -0.179 0.000 1.030 135 S CA 0.822 58.948 58.200 -0.123 0.000 0.970 135 S CB 0.068 63.206 63.200 -0.103 0.000 0.830 135 S HN 0.134 nan 8.310 nan 0.000 0.473 136 V N 2.305 122.060 119.914 -0.265 0.000 2.295 136 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 136 V C 2.866 178.751 176.094 -0.349 0.000 1.049 136 V CA 1.823 63.878 62.300 -0.409 0.000 1.024 136 V CB -1.307 30.076 31.823 -0.733 0.000 0.648 136 V HN 0.601 nan 8.190 nan 0.000 0.447 137 A N -0.791 121.850 122.820 -0.299 0.000 1.873 137 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 137 A C 2.296 179.791 177.584 -0.148 0.000 1.193 137 A CA 2.061 53.963 52.037 -0.225 0.000 0.629 137 A CB -0.568 18.328 19.000 -0.173 0.000 0.826 137 A HN 0.512 nan 8.150 nan 0.000 0.447 138 E N -0.323 119.807 120.200 -0.117 0.000 2.110 138 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 138 E C 2.349 178.923 176.600 -0.045 0.000 0.988 138 E CA 1.112 57.471 56.400 -0.069 0.000 0.804 138 E CB -0.329 29.337 29.700 -0.057 0.000 0.745 138 E HN 0.526 nan 8.360 nan 0.000 0.458 139 A N 0.994 123.767 122.820 -0.078 0.000 1.877 139 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 139 A C 2.238 179.837 177.584 0.026 0.000 1.186 139 A CA 1.038 53.047 52.037 -0.047 0.000 0.620 139 A CB -0.656 18.258 19.000 -0.144 0.000 0.822 139 A HN 0.242 nan 8.150 nan 0.000 0.443 140 L N -0.917 120.263 121.223 -0.072 0.000 2.610 140 L HA 0.010 4.350 4.340 -0.000 0.000 0.232 140 L C 2.518 179.366 176.870 -0.037 0.000 1.149 140 L CA 0.202 55.008 54.840 -0.057 0.000 0.872 140 L CB -0.393 41.576 42.059 -0.151 0.000 0.992 140 L HN 0.378 nan 8.230 nan 0.000 0.447 141 R N 0.649 121.132 120.500 -0.028 0.000 2.093 141 R HA -0.073 4.267 4.340 -0.000 0.000 0.224 141 R C 1.228 177.492 176.300 -0.060 0.000 1.101 141 R CA 1.168 57.244 56.100 -0.040 0.000 0.979 141 R CB 0.292 30.570 30.300 -0.037 0.000 0.877 141 R HN 0.424 nan 8.270 nan 0.000 0.441 142 E N -1.314 118.837 120.200 -0.081 0.000 2.526 142 E HA 0.104 4.454 4.350 -0.000 0.000 0.208 142 E C -0.501 175.794 176.600 -0.508 0.000 0.997 142 E CA -0.084 56.157 56.400 -0.264 0.000 0.961 142 E CB 0.671 30.176 29.700 -0.326 0.000 1.030 142 E HN 0.308 nan 8.360 nan 0.000 0.483 143 H N -0.942 118.095 119.070 -0.055 0.000 2.865 143 H HA 0.412 4.968 4.556 -0.000 0.000 0.372 143 H C 0.432 175.725 175.328 -0.059 0.000 1.173 143 H CA -0.628 55.387 56.048 -0.054 0.000 1.147 143 H CB 1.636 31.364 29.762 -0.057 0.000 1.805 143 H HN -0.101 nan 8.280 nan 0.000 0.553 144 R N 0.166 120.701 120.500 0.058 0.000 2.308 144 R HA 0.381 4.721 4.340 -0.000 0.000 0.202 144 R C -0.053 176.247 176.300 -0.000 0.000 0.898 144 R CA 0.088 56.190 56.100 0.003 0.000 1.046 144 R CB 0.919 31.200 30.300 -0.032 0.000 1.026 144 R HN 0.491 nan 8.270 nan 0.000 0.512 145 A N 0.617 123.449 122.820 0.019 0.000 2.486 145 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 145 A C -0.870 176.699 177.584 -0.025 0.000 1.048 145 A CA -0.796 51.237 52.037 -0.007 0.000 0.696 145 A CB 1.239 20.223 19.000 -0.025 0.000 1.278 145 A HN 0.339 nan 8.150 nan 0.000 0.405 146 C N 1.363 120.645 119.300 -0.030 0.000 2.888 146 C HA 0.854 5.314 4.460 -0.000 0.000 0.308 146 C C -1.031 173.932 174.990 -0.045 0.000 1.213 146 C CA -0.901 58.072 59.018 -0.075 0.000 1.461 146 C CB -0.055 27.613 27.740 -0.120 0.000 1.934 146 C HN 0.874 nan 8.230 nan 0.000 0.474 147 L N 2.348 123.523 121.223 -0.080 0.000 2.322 147 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 147 L C -0.420 176.409 176.870 -0.068 0.000 1.036 147 L CA -0.579 54.214 54.840 -0.079 0.000 0.807 147 L CB 1.577 43.571 42.059 -0.108 0.000 1.226 147 L HN 0.651 nan 8.230 nan 0.000 0.433 148 L N 4.376 125.576 121.223 -0.039 0.000 2.356 148 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 148 L C 0.238 177.089 176.870 -0.031 0.000 1.029 148 L CA -0.362 54.476 54.840 -0.003 0.000 0.897 148 L CB 0.736 42.855 42.059 0.099 0.000 1.256 148 L HN 0.492 nan 8.230 nan 0.000 0.444 149 R N 4.035 124.472 120.500 -0.105 0.000 2.695 149 R HA 0.080 4.420 4.340 -0.000 0.000 0.304 149 R C 1.183 177.374 176.300 -0.180 0.000 0.836 149 R CA 1.511 57.478 56.100 -0.223 0.000 1.135 149 R CB -0.143 30.055 30.300 -0.170 0.000 0.882 149 R HN 1.045 nan 8.270 nan 0.000 0.413 150 G N 3.149 111.711 108.800 -0.396 0.000 2.155 150 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 150 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 150 G C 0.088 175.102 174.900 0.190 0.000 0.983 150 G CA 0.704 45.749 45.100 -0.092 0.000 0.676 150 G HN 0.882 nan 8.290 nan 0.000 0.528 151 H N -1.004 118.092 119.070 0.042 0.000 3.237 151 H HA 0.509 5.065 4.556 -0.000 0.000 0.224 151 H C 1.068 176.489 175.328 0.155 0.000 1.370 151 H CA 1.199 57.364 56.048 0.195 0.000 1.112 151 H CB -0.131 29.748 29.762 0.195 0.000 2.482 151 H HN 1.526 nan 8.280 nan 0.000 0.561 152 G N 0.669 109.467 108.800 -0.003 0.000 2.598 152 G HA2 0.167 4.127 3.960 -0.000 0.000 0.244 152 G HA3 0.167 4.127 3.960 -0.000 0.000 0.244 152 G C -0.276 174.518 174.900 -0.177 0.000 1.302 152 G CA -0.195 44.760 45.100 -0.243 0.000 0.903 152 G HN 1.065 nan 8.290 nan 0.000 0.575 153 A N -1.549 121.129 122.820 -0.237 0.000 2.530 153 A HA 0.931 5.251 4.320 -0.000 0.000 0.288 153 A C -1.345 176.052 177.584 -0.311 0.000 1.172 153 A CA -0.417 51.519 52.037 -0.169 0.000 0.733 153 A CB 1.466 20.389 19.000 -0.127 0.000 1.320 153 A HN 1.471 nan 8.150 nan 0.000 0.419 154 F N -0.519 119.301 119.950 -0.218 0.000 2.547 154 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 154 F C 0.385 176.093 175.800 -0.153 0.000 1.121 154 F CA -0.070 57.794 58.000 -0.227 0.000 0.911 154 F CB 2.515 41.324 39.000 -0.318 0.000 1.179 154 F HN 0.793 nan 8.300 nan 0.000 0.443 155 A N 2.940 125.777 122.820 0.028 0.000 2.371 155 A HA 0.832 5.152 4.320 -0.000 0.000 0.311 155 A C -1.536 176.051 177.584 0.006 0.000 1.068 155 A CA -0.707 51.323 52.037 -0.011 0.000 0.744 155 A CB 1.341 20.302 19.000 -0.064 0.000 1.239 155 A HN 0.502 nan 8.150 nan 0.000 0.435 156 V N 1.395 121.299 119.914 -0.016 0.000 2.532 156 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 156 V C 0.836 176.919 176.094 -0.020 0.000 1.041 156 V CA 0.052 62.347 62.300 -0.009 0.000 0.926 156 V CB 1.917 33.728 31.823 -0.020 0.000 0.992 156 V HN 1.157 nan 8.190 nan 0.000 0.457 157 G N 3.016 111.825 108.800 0.014 0.000 2.461 157 G HA2 0.605 4.565 3.960 -0.000 0.000 0.323 157 G HA3 0.605 4.565 3.960 -0.000 0.000 0.323 157 G C -0.146 174.770 174.900 0.025 0.000 1.229 157 G CA -0.400 44.701 45.100 0.002 0.000 0.941 157 G HN 0.678 nan 8.290 nan 0.000 0.477 158 L N 0.625 121.852 121.223 0.006 0.000 2.858 158 L HA 0.260 4.599 4.340 -0.000 0.000 0.251 158 L C 0.833 177.715 176.870 0.021 0.000 1.149 158 L CA -0.344 54.507 54.840 0.019 0.000 0.955 158 L CB 0.143 42.206 42.059 0.006 0.000 1.289 158 L HN 0.228 nan 8.230 nan 0.000 0.542 159 K N 0.931 121.340 120.400 0.014 0.000 2.440 159 K HA -0.044 4.276 4.320 -0.000 0.000 0.270 159 K C 1.028 177.642 176.600 0.023 0.000 0.980 159 K CA 0.359 56.655 56.287 0.016 0.000 0.953 159 K CB 0.554 33.060 32.500 0.010 0.000 0.925 159 K HN -0.017 nan 8.250 nan 0.000 0.497 160 E N 0.767 120.980 120.200 0.022 0.000 2.072 160 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 160 E C -0.034 176.580 176.600 0.024 0.000 0.982 160 E CA 1.019 57.432 56.400 0.023 0.000 0.803 160 E CB 0.013 29.725 29.700 0.020 0.000 0.755 160 E HN 0.602 nan 8.360 nan 0.000 0.453 161 A N 2.318 125.152 122.820 0.022 0.000 2.450 161 A HA 0.156 4.476 4.320 -0.000 0.000 0.255 161 A C -1.489 176.112 177.584 0.028 0.000 1.096 161 A CA -1.194 50.858 52.037 0.025 0.000 0.778 161 A CB 0.111 19.124 19.000 0.022 0.000 1.031 161 A HN -0.018 nan 8.150 nan 0.000 0.494 162 P HA -0.237 nan 4.420 nan 0.000 0.210 162 P C 0.780 178.093 177.300 0.023 0.000 1.189 162 P CA 1.882 65.009 63.100 0.045 0.000 0.920 162 P CB -0.052 31.694 31.700 0.076 0.000 0.782 163 E N 0.632 120.851 120.200 0.032 0.000 2.253 163 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 163 E C 1.849 178.430 176.600 -0.033 0.000 1.014 163 E CA 1.514 57.909 56.400 -0.008 0.000 0.823 163 E CB -1.229 28.488 29.700 0.028 0.000 0.736 163 E HN 0.496 nan 8.360 nan 0.000 0.478 164 E N 0.198 120.392 120.200 -0.010 0.000 2.216 164 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 164 E C 2.013 178.601 176.600 -0.020 0.000 0.988 164 E CA 0.678 57.070 56.400 -0.013 0.000 0.834 164 E CB -0.023 29.678 29.700 0.001 0.000 0.772 164 E HN 0.414 nan 8.360 nan 0.000 0.479 165 A N 1.276 124.088 122.820 -0.014 0.000 1.898 165 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 165 A C 2.132 179.698 177.584 -0.030 0.000 1.183 165 A CA 0.553 52.585 52.037 -0.008 0.000 0.622 165 A CB -0.365 18.649 19.000 0.023 0.000 0.824 165 A HN 0.187 nan 8.150 nan 0.000 0.444 166 L N -0.178 121.004 121.223 -0.069 0.000 1.994 166 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 166 L C 2.261 179.063 176.870 -0.114 0.000 1.071 166 L CA 1.705 56.463 54.840 -0.137 0.000 0.745 166 L CB -0.465 41.411 42.059 -0.304 0.000 0.892 166 L HN 0.387 nan 8.230 nan 0.000 0.431 167 L N -0.592 120.565 121.223 -0.110 0.000 2.187 167 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 167 L C 2.586 179.458 176.870 0.002 0.000 1.100 167 L CA 1.570 56.368 54.840 -0.069 0.000 0.765 167 L CB -0.370 41.647 42.059 -0.070 0.000 0.904 167 L HN 0.529 nan 8.230 nan 0.000 0.437 168 E N -0.225 119.956 120.200 -0.031 0.000 2.046 168 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 168 E C 2.136 178.686 176.600 -0.083 0.000 0.982 168 E CA 1.076 57.441 56.400 -0.058 0.000 0.800 168 E CB 0.076 29.737 29.700 -0.065 0.000 0.756 168 E HN 0.494 nan 8.360 nan 0.000 0.449 169 A N 0.317 123.104 122.820 -0.056 0.000 1.968 169 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 169 A C 1.980 179.528 177.584 -0.060 0.000 1.169 169 A CA 1.212 53.212 52.037 -0.062 0.000 0.638 169 A CB -0.773 18.215 19.000 -0.020 0.000 0.812 169 A HN 0.572 nan 8.150 nan 0.000 0.446 170 Y N 0.770 120.976 120.300 -0.157 0.000 2.224 170 Y HA -0.025 4.525 4.550 0.000 0.000 0.289 170 Y C 2.260 178.081 175.900 -0.131 0.000 1.146 170 Y CA 1.379 59.377 58.100 -0.170 0.000 1.182 170 Y CB -0.685 37.644 38.460 -0.217 0.000 0.983 170 Y HN 0.196 nan 8.280 nan 0.000 0.524 171 G N 1.022 109.766 108.800 -0.093 0.000 2.446 171 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 171 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 171 G C 1.683 176.434 174.900 -0.249 0.000 1.168 171 G CA 1.225 46.218 45.100 -0.178 0.000 0.771 171 G HN 0.477 nan 8.290 nan 0.000 0.551 172 L N -0.639 120.441 121.223 -0.238 0.000 2.083 172 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 172 L C 2.868 179.627 176.870 -0.185 0.000 1.083 172 L CA 1.278 55.987 54.840 -0.218 0.000 0.752 172 L CB -0.288 41.642 42.059 -0.215 0.000 0.899 172 L HN 0.257 nan 8.230 nan 0.000 0.433 173 M N -0.021 119.438 119.600 -0.236 0.000 2.080 173 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 173 M C 2.433 178.577 176.300 -0.259 0.000 1.068 173 M CA 2.611 57.767 55.300 -0.239 0.000 1.109 173 M CB -0.555 31.884 32.600 -0.270 0.000 1.342 173 M HN 0.427 nan 8.290 nan 0.000 0.405 174 T N -3.908 110.419 114.554 -0.379 0.000 2.777 174 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 174 T C 1.855 176.466 174.700 -0.148 0.000 1.040 174 T CA 1.955 63.882 62.100 -0.289 0.000 1.141 174 T CB -1.291 67.371 68.868 -0.344 0.000 0.868 174 T HN 0.382 nan 8.240 nan 0.000 0.444 175 T N 2.451 116.938 114.554 -0.111 0.000 2.665 175 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 175 T C 1.801 176.482 174.700 -0.033 0.000 1.035 175 T CA 1.498 63.585 62.100 -0.021 0.000 1.151 175 T CB -0.647 68.262 68.868 0.068 0.000 0.862 175 T HN 0.275 nan 8.240 nan 0.000 0.438 176 L N 1.578 122.765 121.223 -0.060 0.000 1.989 176 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 176 L C 2.397 179.228 176.870 -0.066 0.000 1.071 176 L CA 2.061 56.866 54.840 -0.058 0.000 0.749 176 L CB -0.832 41.183 42.059 -0.074 0.000 0.890 176 L HN 0.122 nan 8.230 nan 0.000 0.431 177 E N -0.190 119.961 120.200 -0.082 0.000 2.153 177 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 177 E C 2.144 178.704 176.600 -0.067 0.000 0.988 177 E CA 1.594 57.949 56.400 -0.076 0.000 0.811 177 E CB -0.224 29.428 29.700 -0.079 0.000 0.746 177 E HN 0.710 nan 8.360 nan 0.000 0.466 178 E N -0.899 119.268 120.200 -0.055 0.000 2.158 178 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 178 E C 1.757 178.332 176.600 -0.042 0.000 0.982 178 E CA 1.031 57.410 56.400 -0.035 0.000 0.823 178 E CB -0.051 29.638 29.700 -0.017 0.000 0.766 178 E HN 0.149 nan 8.360 nan 0.000 0.468 179 S N 0.162 115.837 115.700 -0.042 0.000 2.387 179 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 179 S C 1.919 176.480 174.600 -0.065 0.000 1.026 179 S CA 0.794 58.968 58.200 -0.043 0.000 0.972 179 S CB -0.049 63.134 63.200 -0.029 0.000 0.814 179 S HN 0.465 nan 8.310 nan 0.000 0.477 180 A N 1.227 124.001 122.820 -0.077 0.000 1.898 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 180 A C 2.054 179.545 177.584 -0.155 0.000 1.181 180 A CA 1.304 53.286 52.037 -0.091 0.000 0.620 180 A CB -0.581 18.370 19.000 -0.081 0.000 0.819 180 A HN 0.505 nan 8.150 nan 0.000 0.442 181 Q N -0.580 119.097 119.800 -0.205 0.000 2.084 181 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 181 Q C 1.996 177.704 176.000 -0.487 0.000 0.978 181 Q CA 1.568 57.108 55.803 -0.438 0.000 0.844 181 Q CB -0.298 28.256 28.738 -0.307 0.000 0.898 181 Q HN 0.741 nan 8.270 nan 0.000 0.426 182 I N 0.427 120.893 120.570 -0.173 0.000 2.226 182 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 182 I C 2.063 178.173 176.117 -0.011 0.000 1.100 182 I CA 0.981 62.261 61.300 -0.033 0.000 1.374 182 I CB -0.177 37.819 38.000 -0.008 0.000 1.057 182 I HN 0.233 nan 8.210 nan 0.000 0.413 183 L N -0.226 120.968 121.223 -0.047 0.000 2.046 183 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 183 L C 2.565 179.469 176.870 0.058 0.000 1.077 183 L CA 1.057 55.905 54.840 0.014 0.000 0.747 183 L CB -0.588 41.464 42.059 -0.012 0.000 0.896 183 L HN 0.299 nan 8.230 nan 0.000 0.432 184 L N -0.562 120.618 121.223 -0.072 0.000 1.961 184 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 184 L C 2.454 179.357 176.870 0.055 0.000 1.072 184 L CA 1.867 56.664 54.840 -0.072 0.000 0.749 184 L CB -0.879 41.042 42.059 -0.230 0.000 0.889 184 L HN 0.123 nan 8.230 nan 0.000 0.432 185 Y N -1.217 119.147 120.300 0.107 0.000 2.256 185 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 185 Y C 2.773 178.767 175.900 0.158 0.000 1.155 185 Y CA 1.251 59.424 58.100 0.123 0.000 1.203 185 Y CB -0.644 37.870 38.460 0.090 0.000 0.980 185 Y HN 0.476 nan 8.280 nan 0.000 0.530 186 H N 1.157 120.344 119.070 0.196 0.000 2.421 186 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 186 H C 2.302 177.730 175.328 0.168 0.000 1.087 186 H CA 1.612 57.747 56.048 0.145 0.000 1.330 186 H CB 0.069 29.873 29.762 0.070 0.000 1.388 186 H HN 0.298 nan 8.280 nan 0.000 0.526 187 R N -0.001 120.534 120.500 0.058 0.000 2.140 187 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 187 R C 2.596 178.920 176.300 0.041 0.000 1.059 187 R CA 0.476 56.578 56.100 0.004 0.000 1.000 187 R CB 0.111 30.458 30.300 0.078 0.000 0.910 187 R HN 0.273 nan 8.270 nan 0.000 0.455 188 L N -0.518 120.776 121.223 0.119 0.000 2.068 188 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 188 L C 2.339 179.283 176.870 0.124 0.000 1.076 188 L CA 0.865 55.777 54.840 0.121 0.000 0.753 188 L CB -0.659 41.506 42.059 0.176 0.000 0.910 188 L HN 0.424 nan 8.230 nan 0.000 0.439 189 W N 1.777 123.082 121.300 0.008 0.000 2.350 189 W HA -0.264 4.396 4.660 -0.000 0.000 0.289 189 W C 2.314 178.802 176.519 -0.052 0.000 1.215 189 W CA 2.118 59.454 57.345 -0.015 0.000 1.236 189 W CB -0.152 29.307 29.460 -0.002 0.000 1.130 189 W HN 0.381 nan 8.180 nan 0.000 0.541 190 Q N 0.228 120.101 119.800 0.122 0.000 2.083 190 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 190 Q C 2.019 177.982 176.000 -0.062 0.000 0.969 190 Q CA 1.927 57.735 55.803 0.008 0.000 0.838 190 Q CB -0.987 27.695 28.738 -0.093 0.000 0.900 190 Q HN 0.138 nan 8.270 nan 0.000 0.436 191 G N -0.065 108.705 108.800 -0.051 0.000 3.302 191 G HA2 0.265 4.225 3.960 -0.000 0.000 0.220 191 G HA3 0.265 4.225 3.960 -0.000 0.000 0.220 191 G C 0.142 174.986 174.900 -0.092 0.000 1.297 191 G CA 0.523 45.591 45.100 -0.054 0.000 1.213 191 G HN 0.481 nan 8.290 nan 0.000 0.508 192 A N -0.612 122.115 122.820 -0.156 0.000 3.251 192 A HA 0.956 5.276 4.320 -0.000 0.000 0.194 192 A C 0.782 178.259 177.584 -0.179 0.000 1.365 192 A CA 0.303 52.219 52.037 -0.203 0.000 1.543 192 A CB 0.143 18.935 19.000 -0.347 0.000 1.626 192 A HN 0.717 nan 8.150 nan 0.000 0.563 193 G N 0.000 108.664 108.800 -0.227 0.000 5.446 193 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 193 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 193 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925