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 1idt_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 I N 3.971 124.530 120.570 -0.017 0.000 2.614 3 I HA -0.040 4.130 4.170 -0.001 0.000 0.258 3 I C 1.386 177.492 176.117 -0.018 0.000 1.189 3 I CA 0.893 62.181 61.300 -0.020 0.000 1.462 3 I CB -0.025 37.964 38.000 -0.020 0.000 1.092 3 I HN 0.620 nan 8.210 nan 0.000 0.442 4 I N -0.434 120.128 120.570 -0.013 0.000 2.353 4 I HA -0.174 3.996 4.170 -0.001 0.000 0.248 4 I C 2.495 178.605 176.117 -0.012 0.000 1.119 4 I CA 1.008 62.301 61.300 -0.011 0.000 1.417 4 I CB -1.629 36.366 38.000 -0.008 0.000 1.078 4 I HN 0.142 nan 8.210 nan 0.000 0.421 5 S N 1.072 116.765 115.700 -0.012 0.000 2.368 5 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 5 S C 2.211 176.803 174.600 -0.014 0.000 1.030 5 S CA 1.606 59.799 58.200 -0.012 0.000 0.999 5 S CB -0.527 62.667 63.200 -0.010 0.000 0.844 5 S HN 0.495 nan 8.310 nan 0.000 0.459 6 V N 0.977 120.879 119.914 -0.019 0.000 2.548 6 V HA 0.048 4.167 4.120 -0.001 0.000 0.249 6 V C 2.150 178.227 176.094 -0.027 0.000 1.055 6 V CA 1.581 63.866 62.300 -0.026 0.000 1.065 6 V CB -1.087 30.713 31.823 -0.038 0.000 0.681 6 V HN 0.393 nan 8.190 nan 0.000 0.462 7 A N 0.352 123.157 122.820 -0.024 0.000 1.930 7 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 7 A C 2.200 179.775 177.584 -0.015 0.000 1.175 7 A CA 1.957 53.982 52.037 -0.021 0.000 0.627 7 A CB -0.570 18.420 19.000 -0.017 0.000 0.815 7 A HN 0.611 nan 8.150 nan 0.000 0.443 8 L N -1.226 119.990 121.223 -0.012 0.000 2.270 8 L HA -0.040 4.300 4.340 -0.001 0.000 0.210 8 L C 2.256 179.122 176.870 -0.007 0.000 1.104 8 L CA 0.996 55.829 54.840 -0.010 0.000 0.804 8 L CB -0.191 41.861 42.059 -0.011 0.000 0.937 8 L HN 0.311 nan 8.230 nan 0.000 0.450 9 K N 0.397 120.796 120.400 -0.002 0.000 2.334 9 K HA 0.047 4.367 4.320 -0.001 0.000 0.195 9 K C 0.728 177.361 176.600 0.054 0.000 1.045 9 K CA -0.183 56.113 56.287 0.015 0.000 1.004 9 K CB 0.247 32.753 32.500 0.010 0.000 0.837 9 K HN 0.329 nan 8.250 nan 0.000 0.510 10 R N 1.997 122.504 120.500 0.013 0.000 2.827 10 R HA 0.050 4.389 4.340 -0.001 0.000 0.269 10 R C 0.083 176.405 176.300 0.036 0.000 1.048 10 R CA 0.136 56.219 56.100 -0.027 0.000 1.173 10 R CB 0.118 30.371 30.300 -0.078 0.000 1.070 10 R HN 0.124 nan 8.270 nan 0.000 0.498 11 H N -2.186 116.828 119.070 -0.095 0.000 2.967 11 H HA 0.236 4.792 4.556 -0.001 0.000 0.318 11 H C -1.583 173.691 175.328 -0.091 0.000 1.375 11 H CA -1.046 54.943 56.048 -0.099 0.000 1.132 11 H CB 1.007 30.688 29.762 -0.135 0.000 1.848 11 H HN 0.564 nan 8.280 nan 0.000 0.524 12 S N 1.969 117.674 115.700 0.009 0.000 2.416 12 S HA 0.201 4.671 4.470 -0.001 0.000 0.287 12 S C 0.223 174.828 174.600 0.007 0.000 1.139 12 S CA -0.292 57.893 58.200 -0.025 0.000 1.058 12 S CB 0.091 63.307 63.200 0.027 0.000 0.967 12 S HN 0.626 nan 8.310 nan 0.000 0.495 13 T N 1.987 116.455 114.554 -0.142 0.000 2.851 13 T HA 0.287 4.637 4.350 -0.001 0.000 0.298 13 T C 0.923 175.513 174.700 -0.184 0.000 0.977 13 T CA -0.777 61.200 62.100 -0.205 0.000 1.126 13 T CB 0.744 69.301 68.868 -0.518 0.000 0.916 13 T HN 0.319 nan 8.240 nan 0.000 0.529 14 K N 1.303 121.655 120.400 -0.080 0.000 2.314 14 K HA 0.342 4.662 4.320 -0.001 0.000 0.198 14 K C 0.747 177.350 176.600 0.004 0.000 1.045 14 K CA 0.293 56.585 56.287 0.009 0.000 0.988 14 K CB 0.220 32.764 32.500 0.073 0.000 0.783 14 K HN 0.836 nan 8.250 nan 0.000 0.484 15 A N 0.830 123.584 122.820 -0.110 0.000 2.459 15 A HA 0.654 4.974 4.320 -0.001 0.000 0.296 15 A C -1.344 176.146 177.584 -0.157 0.000 1.039 15 A CA -0.729 51.294 52.037 -0.024 0.000 0.698 15 A CB 0.723 19.761 19.000 0.064 0.000 1.261 15 A HN 0.024 nan 8.150 nan 0.000 0.405 16 F N 0.994 121.012 119.950 0.114 0.000 2.458 16 F HA 0.424 4.951 4.527 -0.000 0.000 0.330 16 F C 0.513 176.362 175.800 0.082 0.000 1.082 16 F CA -0.303 57.761 58.000 0.107 0.000 0.995 16 F CB 1.534 40.588 39.000 0.089 0.000 1.170 16 F HN 0.564 nan 8.300 nan 0.000 0.478 17 D N 1.871 122.427 120.400 0.260 0.000 2.365 17 D HA 0.245 4.885 4.640 -0.001 0.000 0.237 17 D C 0.761 177.158 176.300 0.162 0.000 1.190 17 D CA 0.014 54.104 54.000 0.150 0.000 0.867 17 D CB 1.509 42.357 40.800 0.079 0.000 1.050 17 D HN 0.648 nan 8.370 nan 0.000 0.491 18 A N 3.184 126.080 122.820 0.126 0.000 2.178 18 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 18 A C 2.043 179.667 177.584 0.065 0.000 1.157 18 A CA 1.310 53.402 52.037 0.091 0.000 0.689 18 A CB -0.149 18.892 19.000 0.068 0.000 0.787 18 A HN 0.502 nan 8.150 nan 0.000 0.465 19 S N -0.466 115.270 115.700 0.060 0.000 2.446 19 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 19 S C 0.617 175.242 174.600 0.041 0.000 1.016 19 S CA 0.187 58.410 58.200 0.038 0.000 0.943 19 S CB -0.142 63.070 63.200 0.020 0.000 0.786 19 S HN 0.375 nan 8.310 nan 0.000 0.508 20 K N 2.977 123.418 120.400 0.069 0.000 2.250 20 K HA 0.306 4.625 4.320 -0.001 0.000 0.285 20 K C -0.516 176.178 176.600 0.156 0.000 1.097 20 K CA -0.096 56.242 56.287 0.085 0.000 0.913 20 K CB 0.802 33.358 32.500 0.093 0.000 1.179 20 K HN 0.183 nan 8.250 nan 0.000 0.462 21 K N 2.411 122.881 120.400 0.117 0.000 2.118 21 K HA 0.431 4.750 4.320 -0.001 0.000 0.254 21 K C 0.568 177.259 176.600 0.151 0.000 0.961 21 K CA -0.876 55.490 56.287 0.133 0.000 0.876 21 K CB 1.463 34.017 32.500 0.090 0.000 1.077 21 K HN 0.376 nan 8.250 nan 0.000 0.440 22 L N 1.906 123.227 121.223 0.163 0.000 2.426 22 L HA 0.097 4.437 4.340 -0.001 0.000 0.271 22 L C 1.229 178.134 176.870 0.058 0.000 1.169 22 L CA -0.249 54.635 54.840 0.072 0.000 0.836 22 L CB 0.264 42.257 42.059 -0.110 0.000 1.112 22 L HN 0.744 nan 8.230 nan 0.000 0.465 23 T N -0.774 113.796 114.554 0.028 0.000 2.813 23 T HA 0.140 4.490 4.350 -0.001 0.000 0.297 23 T C -1.434 173.265 174.700 -0.002 0.000 1.036 23 T CA -1.453 60.657 62.100 0.018 0.000 1.044 23 T CB 0.853 69.726 68.868 0.009 0.000 0.993 23 T HN 0.500 nan 8.240 nan 0.000 0.535 24 P HA -0.142 nan 4.420 nan 0.000 0.219 24 P C 1.231 178.516 177.300 -0.024 0.000 1.146 24 P CA 1.190 64.289 63.100 -0.001 0.000 0.808 24 P CB 0.197 31.900 31.700 0.005 0.000 0.779 25 E N 0.352 120.536 120.200 -0.026 0.000 2.046 25 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 25 E C 2.250 178.816 176.600 -0.057 0.000 0.982 25 E CA 0.857 57.236 56.400 -0.036 0.000 0.800 25 E CB -0.235 29.448 29.700 -0.028 0.000 0.756 25 E HN 0.228 nan 8.360 nan 0.000 0.449 26 Q N -0.039 119.720 119.800 -0.067 0.000 2.124 26 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 26 Q C 2.174 178.075 176.000 -0.165 0.000 0.977 26 Q CA 1.283 57.024 55.803 -0.103 0.000 0.850 26 Q CB -0.123 28.561 28.738 -0.091 0.000 0.901 26 Q HN 0.331 nan 8.270 nan 0.000 0.429 27 A N 0.821 123.525 122.820 -0.192 0.000 1.972 27 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 27 A C 1.911 179.404 177.584 -0.151 0.000 1.169 27 A CA 1.678 53.546 52.037 -0.282 0.000 0.635 27 A CB -0.309 18.589 19.000 -0.170 0.000 0.810 27 A HN 0.262 nan 8.150 nan 0.000 0.446 28 E N 0.028 120.174 120.200 -0.091 0.000 2.076 28 E HA -0.135 4.215 4.350 -0.001 0.000 0.190 28 E C 2.137 178.698 176.600 -0.065 0.000 0.979 28 E CA 1.455 57.818 56.400 -0.062 0.000 0.807 28 E CB -0.334 29.342 29.700 -0.040 0.000 0.761 28 E HN 0.690 nan 8.360 nan 0.000 0.454 29 Q N -0.371 119.385 119.800 -0.073 0.000 2.181 29 Q HA -0.162 4.177 4.340 -0.001 0.000 0.205 29 Q C 2.047 178.010 176.000 -0.061 0.000 0.980 29 Q CA 1.248 57.011 55.803 -0.067 0.000 0.862 29 Q CB -0.142 28.549 28.738 -0.078 0.000 0.905 29 Q HN 0.290 nan 8.270 nan 0.000 0.429 30 I N 1.093 121.619 120.570 -0.074 0.000 2.226 30 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 30 I C 1.887 177.997 176.117 -0.013 0.000 1.100 30 I CA 1.618 62.925 61.300 0.012 0.000 1.374 30 I CB -0.124 37.864 38.000 -0.020 0.000 1.057 30 I HN 0.057 nan 8.210 nan 0.000 0.413 31 K N -0.826 119.509 120.400 -0.109 0.000 2.155 31 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 31 K C 2.000 178.513 176.600 -0.145 0.000 1.052 31 K CA 1.599 57.771 56.287 -0.192 0.000 0.948 31 K CB -0.350 32.063 32.500 -0.145 0.000 0.728 31 K HN 0.299 nan 8.250 nan 0.000 0.448 32 T N 2.074 116.604 114.554 -0.041 0.000 2.746 32 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 32 T C 1.844 176.601 174.700 0.095 0.000 1.039 32 T CA 0.926 63.070 62.100 0.073 0.000 1.142 32 T CB -0.126 68.774 68.868 0.052 0.000 0.866 32 T HN 0.108 nan 8.240 nan 0.000 0.444 33 L N 0.341 121.578 121.223 0.023 0.000 2.046 33 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 33 L C 2.431 179.266 176.870 -0.059 0.000 1.077 33 L CA 1.156 56.023 54.840 0.046 0.000 0.747 33 L CB -0.532 41.592 42.059 0.109 0.000 0.896 33 L HN 0.270 nan 8.230 nan 0.000 0.432 34 L N -0.806 120.234 121.223 -0.305 0.000 2.046 34 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 34 L C 2.688 179.126 176.870 -0.719 0.000 1.077 34 L CA 1.338 55.655 54.840 -0.871 0.000 0.747 34 L CB -0.547 40.502 42.059 -1.683 0.000 0.896 34 L HN 0.363 nan 8.230 nan 0.000 0.432 35 Q N -0.287 119.265 119.800 -0.414 0.000 2.046 35 Q HA -0.211 4.129 4.340 -0.001 0.000 0.200 35 Q C 1.826 177.683 176.000 -0.239 0.000 0.975 35 Q CA 1.719 57.378 55.803 -0.240 0.000 0.836 35 Q CB -0.095 28.483 28.738 -0.267 0.000 0.896 35 Q HN 0.512 nan 8.270 nan 0.000 0.428 36 Y N 0.580 120.881 120.300 0.001 0.000 2.529 36 Y HA 0.139 4.688 4.550 -0.001 0.000 0.290 36 Y C 0.901 176.853 175.900 0.087 0.000 1.177 36 Y CA 0.023 58.157 58.100 0.056 0.000 1.305 36 Y CB 0.404 38.876 38.460 0.019 0.000 1.047 36 Y HN 0.007 nan 8.280 nan 0.000 0.522 37 S N 2.475 118.257 115.700 0.137 0.000 2.560 37 S HA 0.105 4.575 4.470 -0.001 0.000 0.284 37 S C -2.014 172.778 174.600 0.320 0.000 1.327 37 S CA -1.426 56.867 58.200 0.155 0.000 1.055 37 S CB 0.385 63.579 63.200 -0.010 0.000 0.868 37 S HN 0.088 nan 8.310 nan 0.000 0.506 38 P HA 0.357 nan 4.420 nan 0.000 0.276 38 P C -1.141 176.342 177.300 0.305 0.000 1.261 38 P CA -0.470 62.775 63.100 0.241 0.000 0.800 38 P CB 0.921 32.713 31.700 0.153 0.000 1.066 39 S N -2.004 113.792 115.700 0.160 0.000 2.552 39 S HA 0.269 4.739 4.470 -0.001 0.000 0.272 39 S C -0.583 173.990 174.600 -0.045 0.000 1.150 39 S CA -0.864 57.358 58.200 0.036 0.000 0.849 39 S CB 0.671 63.759 63.200 -0.187 0.000 1.113 39 S HN 0.429 nan 8.310 nan 0.000 0.458 40 S N 2.133 117.773 115.700 -0.101 0.000 2.596 40 S HA 0.334 4.803 4.470 -0.001 0.000 0.298 40 S C 1.367 175.944 174.600 -0.040 0.000 1.255 40 S CA 1.253 59.422 58.200 -0.051 0.000 1.083 40 S CB -1.129 62.104 63.200 0.054 0.000 0.837 40 S HN 2.480 nan 8.310 nan 0.000 0.499 41 T N 2.173 116.709 114.554 -0.031 0.000 5.060 41 T HA -0.343 4.006 4.350 -0.001 0.000 0.309 41 T C 0.417 175.138 174.700 0.035 0.000 1.248 41 T CA 1.785 63.900 62.100 0.026 0.000 2.322 41 T CB -2.903 66.040 68.868 0.124 0.000 1.982 41 T HN 1.217 nan 8.240 nan 0.000 0.955 42 N N -0.296 118.400 118.700 -0.006 0.000 2.741 42 N HA -0.309 4.430 4.740 -0.001 0.000 0.250 42 N C 1.040 176.509 175.510 -0.068 0.000 1.115 42 N CA 1.053 54.093 53.050 -0.017 0.000 0.724 42 N CB -1.306 37.196 38.487 0.025 0.000 1.090 42 N HN 1.190 nan 8.380 nan 0.000 0.558 43 S N -0.212 115.423 115.700 -0.109 0.000 2.419 43 S HA -0.204 4.266 4.470 -0.001 0.000 0.233 43 S C 0.705 175.204 174.600 -0.167 0.000 1.016 43 S CA 1.447 59.594 58.200 -0.088 0.000 0.974 43 S CB -0.133 62.980 63.200 -0.145 0.000 0.786 43 S HN 0.541 nan 8.310 nan 0.000 0.492 44 Q N 1.376 120.829 119.800 -0.578 0.000 2.431 44 Q HA -0.113 4.226 4.340 -0.001 0.000 0.344 44 Q C -2.256 173.132 176.000 -1.021 0.000 1.384 44 Q CA 0.493 55.524 55.803 -1.285 0.000 0.984 44 Q CB -1.562 26.858 28.738 -0.529 0.000 1.204 44 Q HN 0.602 nan 8.270 nan 0.000 0.392 45 P HA 0.015 nan 4.420 nan 0.000 0.220 45 P C -0.954 176.118 177.300 -0.380 0.000 1.778 45 P CA 0.308 63.019 63.100 -0.649 0.000 0.912 45 P CB -0.675 30.694 31.700 -0.550 0.000 1.861 46 W N -0.456 120.745 121.300 -0.166 0.000 3.040 46 W HA 0.716 5.375 4.660 -0.000 0.000 0.344 46 W C -1.581 174.653 176.519 -0.476 0.000 1.201 46 W CA -1.443 55.722 57.345 -0.300 0.000 1.119 46 W CB 0.276 29.475 29.460 -0.435 0.000 1.478 46 W HN 0.016 nan 8.180 nan 0.000 0.586 47 H N -0.352 118.365 119.070 -0.588 0.000 2.974 47 H HA 0.634 5.189 4.556 -0.001 0.000 0.366 47 H C -1.892 172.847 175.328 -0.982 0.000 1.155 47 H CA -0.951 54.579 56.048 -0.864 0.000 1.186 47 H CB 1.527 30.546 29.762 -1.238 0.000 1.799 47 H HN 0.303 nan 8.280 nan 0.000 0.541 48 F N 4.059 123.690 119.950 -0.532 0.000 2.532 48 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 48 F C -0.507 175.052 175.800 -0.402 0.000 1.089 48 F CA -0.833 56.850 58.000 -0.528 0.000 0.926 48 F CB 1.510 40.094 39.000 -0.693 0.000 1.168 48 F HN 0.267 nan 8.300 nan 0.000 0.459 49 I N 3.349 123.782 120.570 -0.228 0.000 2.410 49 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 49 I C -1.099 174.843 176.117 -0.291 0.000 1.009 49 I CA -0.852 60.278 61.300 -0.283 0.000 1.111 49 I CB 1.686 39.373 38.000 -0.521 0.000 1.262 49 I HN 0.241 nan 8.210 nan 0.000 0.443 50 V N 5.868 125.654 119.914 -0.213 0.000 2.328 50 V HA 0.523 4.643 4.120 -0.001 0.000 0.278 50 V C 0.459 176.477 176.094 -0.127 0.000 1.021 50 V CA -0.517 61.681 62.300 -0.169 0.000 0.838 50 V CB 1.346 33.098 31.823 -0.118 0.000 0.999 50 V HN 0.804 nan 8.190 nan 0.000 0.447 51 A N 3.675 126.412 122.820 -0.138 0.000 2.253 51 A HA 0.616 4.936 4.320 -0.001 0.000 0.316 51 A C 0.920 178.388 177.584 -0.195 0.000 1.327 51 A CA 0.062 52.027 52.037 -0.120 0.000 0.917 51 A CB 0.738 19.689 19.000 -0.082 0.000 1.162 51 A HN 0.951 nan 8.150 nan 0.000 0.535 52 S N 1.182 116.733 115.700 -0.248 0.000 2.514 52 S HA 0.072 4.541 4.470 -0.001 0.000 0.223 52 S C 1.036 175.482 174.600 -0.257 0.000 1.046 52 S CA 0.646 58.574 58.200 -0.454 0.000 0.914 52 S CB -0.551 62.284 63.200 -0.609 0.000 0.807 52 S HN 0.981 nan 8.310 nan 0.000 0.497 53 T N 0.698 115.167 114.554 -0.142 0.000 2.849 53 T HA 0.389 4.739 4.350 -0.001 0.000 0.284 53 T C 0.753 175.413 174.700 -0.067 0.000 1.004 53 T CA -0.546 61.503 62.100 -0.086 0.000 1.021 53 T CB 0.804 69.643 68.868 -0.048 0.000 1.013 53 T HN -0.054 nan 8.240 nan 0.000 0.527 54 E N 0.993 121.165 120.200 -0.047 0.000 2.150 54 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 54 E C 1.895 178.484 176.600 -0.019 0.000 0.985 54 E CA 1.102 57.483 56.400 -0.032 0.000 0.814 54 E CB -0.207 29.480 29.700 -0.022 0.000 0.752 54 E HN 0.762 nan 8.360 nan 0.000 0.466 55 E N 0.201 120.391 120.200 -0.016 0.000 2.072 55 E HA -0.048 4.301 4.350 -0.001 0.000 0.190 55 E C 2.100 178.704 176.600 0.006 0.000 0.982 55 E CA 1.163 57.558 56.400 -0.009 0.000 0.803 55 E CB -0.659 29.035 29.700 -0.010 0.000 0.755 55 E HN 0.337 nan 8.360 nan 0.000 0.453 56 G N 1.058 109.868 108.800 0.016 0.000 2.421 56 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 56 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 56 G C 1.373 176.321 174.900 0.080 0.000 1.171 56 G CA 0.796 45.937 45.100 0.068 0.000 0.775 56 G HN 0.168 nan 8.290 nan 0.000 0.543 57 K N 0.613 121.021 120.400 0.013 0.000 2.097 57 K HA 0.029 4.348 4.320 -0.001 0.000 0.206 57 K C 2.899 179.513 176.600 0.022 0.000 1.049 57 K CA 0.943 57.229 56.287 -0.001 0.000 0.933 57 K CB -0.196 32.279 32.500 -0.043 0.000 0.717 57 K HN 0.278 nan 8.250 nan 0.000 0.442 58 A N 1.633 124.463 122.820 0.017 0.000 1.930 58 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 58 A C 2.043 179.639 177.584 0.020 0.000 1.175 58 A CA 1.158 53.204 52.037 0.014 0.000 0.627 58 A CB -0.324 18.677 19.000 0.001 0.000 0.815 58 A HN 0.206 nan 8.150 nan 0.000 0.443 59 R N -0.692 119.823 120.500 0.025 0.000 2.081 59 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 59 R C 2.016 178.369 176.300 0.089 0.000 1.131 59 R CA 1.503 57.593 56.100 -0.018 0.000 0.960 59 R CB -0.519 29.705 30.300 -0.126 0.000 0.856 59 R HN 0.401 nan 8.270 nan 0.000 0.436 60 V N 0.926 120.966 119.914 0.210 0.000 2.358 60 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 60 V C 2.363 178.511 176.094 0.090 0.000 1.047 60 V CA 1.848 64.271 62.300 0.206 0.000 1.035 60 V CB -0.675 31.197 31.823 0.080 0.000 0.658 60 V HN 0.393 nan 8.190 nan 0.000 0.452 61 A N -0.087 122.766 122.820 0.055 0.000 2.131 61 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 61 A C 2.276 179.893 177.584 0.054 0.000 1.158 61 A CA 2.002 54.064 52.037 0.042 0.000 0.665 61 A CB -0.552 18.467 19.000 0.031 0.000 0.795 61 A HN 0.588 nan 8.150 nan 0.000 0.460 62 K N 0.729 121.162 120.400 0.055 0.000 2.211 62 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 62 K C 1.849 178.499 176.600 0.084 0.000 1.050 62 K CA 1.539 57.856 56.287 0.051 0.000 0.945 62 K CB -0.204 32.310 32.500 0.023 0.000 0.732 62 K HN 0.564 nan 8.250 nan 0.000 0.451 63 S N -0.626 115.148 115.700 0.124 0.000 2.595 63 S HA 0.021 4.490 4.470 -0.001 0.000 0.235 63 S C 1.237 175.963 174.600 0.211 0.000 0.974 63 S CA 0.489 58.804 58.200 0.191 0.000 0.942 63 S CB 0.259 63.638 63.200 0.297 0.000 0.766 63 S HN 0.335 nan 8.310 nan 0.000 0.536 64 A N -0.141 122.771 122.820 0.153 0.000 2.594 64 A HA 0.852 5.172 4.320 -0.001 0.000 0.287 64 A C 1.591 179.225 177.584 0.082 0.000 1.227 64 A CA 0.160 52.291 52.037 0.157 0.000 0.952 64 A CB -0.254 18.805 19.000 0.098 0.000 1.161 64 A HN 0.592 nan 8.150 nan 0.000 0.524 65 A N -0.481 122.381 122.820 0.070 0.000 2.123 65 A HA 0.401 4.720 4.320 -0.001 0.000 0.214 65 A C 1.741 179.322 177.584 -0.006 0.000 1.152 65 A CA 1.322 53.373 52.037 0.024 0.000 0.728 65 A CB -0.381 18.635 19.000 0.026 0.000 0.814 65 A HN 0.608 nan 8.150 nan 0.000 0.464 66 G N 0.240 109.038 108.800 -0.003 0.000 3.056 66 G HA2 0.029 3.988 3.960 -0.001 0.000 0.175 66 G HA3 0.029 3.988 3.960 -0.001 0.000 0.175 66 G C 0.678 175.466 174.900 -0.187 0.000 1.894 66 G CA 0.406 45.463 45.100 -0.071 0.000 0.910 66 G HN 0.447 nan 8.290 nan 0.000 0.462 67 N N -0.280 118.187 118.700 -0.389 0.000 2.461 67 N HA 0.103 4.843 4.740 -0.001 0.000 0.188 67 N C -0.050 175.010 175.510 -0.751 0.000 1.134 67 N CA 0.301 53.036 53.050 -0.524 0.000 0.878 67 N CB 0.056 38.167 38.487 -0.627 0.000 0.972 67 N HN 0.472 nan 8.380 nan 0.000 0.456 68 Y N -1.198 118.887 120.300 -0.359 0.000 2.736 68 Y HA 0.275 4.824 4.550 -0.001 0.000 0.293 68 Y C 1.245 176.683 175.900 -0.769 0.000 1.062 68 Y CA -0.548 57.075 58.100 -0.794 0.000 1.247 68 Y CB 0.176 38.435 38.460 -0.336 0.000 1.200 68 Y HN -0.160 nan 8.280 nan 0.000 0.552 69 V N -0.192 119.436 119.914 -0.476 0.000 2.392 69 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 69 V C 2.058 178.075 176.094 -0.129 0.000 1.059 69 V CA 2.140 64.326 62.300 -0.191 0.000 1.051 69 V CB -0.886 30.904 31.823 -0.055 0.000 0.658 69 V HN 0.642 nan 8.190 nan 0.000 0.455 70 F N 0.756 120.778 119.950 0.121 0.000 2.664 70 F HA 0.063 4.589 4.527 -0.001 0.000 0.297 70 F C 1.607 177.490 175.800 0.138 0.000 1.164 70 F CA 0.642 58.711 58.000 0.116 0.000 1.472 70 F CB -1.085 37.978 39.000 0.106 0.000 1.108 70 F HN 0.148 nan 8.300 nan 0.000 0.596 71 N N 0.375 119.120 118.700 0.075 0.000 2.220 71 N HA 0.007 4.747 4.740 -0.001 0.000 0.195 71 N C 1.430 177.007 175.510 0.113 0.000 1.123 71 N CA 0.275 53.423 53.050 0.162 0.000 0.874 71 N CB -0.060 38.505 38.487 0.130 0.000 0.995 71 N HN 0.476 nan 8.380 nan 0.000 0.498 72 E N 0.754 120.999 120.200 0.075 0.000 2.077 72 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 72 E C 1.607 178.258 176.600 0.086 0.000 0.989 72 E CA 0.725 57.165 56.400 0.066 0.000 0.800 72 E CB 0.155 29.884 29.700 0.049 0.000 0.746 72 E HN 0.169 nan 8.360 nan 0.000 0.452 73 R N 1.026 121.595 120.500 0.115 0.000 2.105 73 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 73 R C 2.123 178.527 176.300 0.173 0.000 1.135 73 R CA 1.074 57.253 56.100 0.131 0.000 0.967 73 R CB -0.195 30.190 30.300 0.142 0.000 0.861 73 R HN 0.173 nan 8.270 nan 0.000 0.442 74 K N 0.112 120.643 120.400 0.218 0.000 2.057 74 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 74 K C 2.162 178.816 176.600 0.090 0.000 1.049 74 K CA 1.447 57.925 56.287 0.319 0.000 0.931 74 K CB -0.123 32.590 32.500 0.354 0.000 0.714 74 K HN 0.142 nan 8.250 nan 0.000 0.440 75 M N 0.503 120.132 119.600 0.049 0.000 2.374 75 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 75 M C 1.801 178.076 176.300 -0.041 0.000 1.067 75 M CA 1.317 56.601 55.300 -0.027 0.000 1.103 75 M CB -0.106 32.488 32.600 -0.010 0.000 1.402 75 M HN 0.107 nan 8.290 nan 0.000 0.444 76 L N -1.026 120.197 121.223 -0.001 0.000 2.316 76 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 76 L C 1.640 178.507 176.870 -0.005 0.000 1.070 76 L CA 0.337 55.176 54.840 -0.002 0.000 0.820 76 L CB -0.321 41.752 42.059 0.024 0.000 0.992 76 L HN 0.115 nan 8.230 nan 0.000 0.466 77 D N 1.037 121.457 120.400 0.034 0.000 2.277 77 D HA 0.038 4.678 4.640 -0.001 0.000 0.208 77 D C 1.056 177.357 176.300 0.002 0.000 0.962 77 D CA 0.512 54.555 54.000 0.070 0.000 0.865 77 D CB 0.026 40.937 40.800 0.186 0.000 0.939 77 D HN 0.212 nan 8.370 nan 0.000 0.510 78 A N 0.428 123.119 122.820 -0.214 0.000 2.445 78 A HA 0.186 4.505 4.320 -0.001 0.000 0.242 78 A C 1.631 179.093 177.584 -0.203 0.000 1.075 78 A CA 0.171 51.922 52.037 -0.476 0.000 0.777 78 A CB 0.791 19.253 19.000 -0.898 0.000 1.013 78 A HN 0.054 nan 8.150 nan 0.000 0.493 79 S N 0.567 116.204 115.700 -0.105 0.000 2.345 79 S HA -0.067 4.403 4.470 -0.001 0.000 0.220 79 S C 0.560 175.123 174.600 -0.062 0.000 1.031 79 S CA 1.434 59.646 58.200 0.019 0.000 0.996 79 S CB -0.391 62.930 63.200 0.202 0.000 0.882 79 S HN 0.810 nan 8.310 nan 0.000 0.445 80 H N -1.028 117.965 119.070 -0.129 0.000 2.637 80 H HA 0.639 5.195 4.556 -0.001 0.000 0.363 80 H C -1.246 173.996 175.328 -0.144 0.000 1.131 80 H CA -0.550 55.431 56.048 -0.113 0.000 1.183 80 H CB 1.882 31.598 29.762 -0.078 0.000 1.637 80 H HN 0.028 nan 8.280 nan 0.000 0.531 81 V N 3.413 123.291 119.914 -0.061 0.000 2.407 81 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 81 V C -0.639 175.372 176.094 -0.137 0.000 1.018 81 V CA -0.781 61.456 62.300 -0.105 0.000 0.842 81 V CB 1.826 33.572 31.823 -0.130 0.000 0.996 81 V HN 0.530 nan 8.190 nan 0.000 0.426 82 V N 6.899 126.724 119.914 -0.149 0.000 2.370 82 V HA 0.626 4.746 4.120 -0.001 0.000 0.283 82 V C -0.362 175.578 176.094 -0.256 0.000 1.023 82 V CA -0.364 61.759 62.300 -0.294 0.000 0.857 82 V CB 1.906 33.404 31.823 -0.542 0.000 0.985 82 V HN 0.729 nan 8.190 nan 0.000 0.443 83 V N 8.423 128.153 119.914 -0.307 0.000 2.350 83 V HA 0.559 4.679 4.120 -0.001 0.000 0.276 83 V C -0.655 175.319 176.094 -0.199 0.000 1.028 83 V CA -0.330 61.832 62.300 -0.230 0.000 0.860 83 V CB 0.980 32.614 31.823 -0.316 0.000 0.990 83 V HN 0.727 nan 8.190 nan 0.000 0.453 84 F N 5.924 125.763 119.950 -0.186 0.000 2.445 84 F HA 0.529 5.055 4.527 -0.001 0.000 0.359 84 F C 0.709 176.448 175.800 -0.101 0.000 1.101 84 F CA -0.153 57.774 58.000 -0.122 0.000 1.177 84 F CB 0.572 39.483 39.000 -0.148 0.000 1.110 84 F HN 0.468 nan 8.300 nan 0.000 0.522 85 C N 2.625 121.924 119.300 -0.003 0.000 2.493 85 C HA 0.912 5.372 4.460 -0.001 0.000 0.326 85 C C 0.194 175.242 174.990 0.097 0.000 1.200 85 C CA -0.963 58.078 59.018 0.039 0.000 1.739 85 C CB 0.854 28.573 27.740 -0.035 0.000 2.300 85 C HN 0.941 nan 8.230 nan 0.000 0.500 86 A N 2.151 125.062 122.820 0.152 0.000 2.355 86 A HA 0.700 5.020 4.320 -0.001 0.000 0.324 86 A C -0.482 177.151 177.584 0.081 0.000 1.117 86 A CA -0.590 51.519 52.037 0.120 0.000 0.785 86 A CB 0.606 19.657 19.000 0.084 0.000 1.254 86 A HN 0.887 nan 8.150 nan 0.000 0.453 87 K N 0.287 120.625 120.400 -0.105 0.000 2.319 87 K HA 0.212 4.532 4.320 -0.001 0.000 0.265 87 K C 1.040 177.487 176.600 -0.254 0.000 1.000 87 K CA 0.712 56.755 56.287 -0.407 0.000 0.943 87 K CB 0.487 32.616 32.500 -0.620 0.000 0.950 87 K HN 0.820 nan 8.250 nan 0.000 0.485 88 T N -1.859 112.529 114.554 -0.277 0.000 3.065 88 T HA 0.274 4.623 4.350 -0.001 0.000 0.252 88 T C 0.315 174.942 174.700 -0.122 0.000 1.099 88 T CA -0.175 61.837 62.100 -0.148 0.000 1.063 88 T CB 0.332 69.128 68.868 -0.121 0.000 0.948 88 T HN 0.542 nan 8.240 nan 0.000 0.506 89 A N 1.014 123.730 122.820 -0.173 0.000 2.532 89 A HA 0.681 5.001 4.320 -0.001 0.000 0.296 89 A C -1.013 176.490 177.584 -0.135 0.000 1.058 89 A CA -0.932 51.041 52.037 -0.108 0.000 0.729 89 A CB 1.164 20.118 19.000 -0.077 0.000 1.285 89 A HN 0.224 nan 8.150 nan 0.000 0.396 90 M N 3.816 123.384 119.600 -0.053 0.000 2.193 90 M HA 0.320 4.799 4.480 -0.001 0.000 0.342 90 M C -0.423 175.897 176.300 0.033 0.000 1.413 90 M CA -0.805 54.484 55.300 -0.018 0.000 1.191 90 M CB -0.302 32.361 32.600 0.104 0.000 1.633 90 M HN 0.692 nan 8.290 nan 0.000 0.458 91 D N 2.525 122.952 120.400 0.045 0.000 2.268 91 D HA 0.207 4.847 4.640 -0.001 0.000 0.249 91 D C -0.296 176.082 176.300 0.129 0.000 1.008 91 D CA -0.482 53.563 54.000 0.075 0.000 0.939 91 D CB 0.820 41.654 40.800 0.057 0.000 1.170 91 D HN 0.444 nan 8.370 nan 0.000 0.468 92 D N 0.511 120.967 120.400 0.094 0.000 2.218 92 D HA -0.099 4.540 4.640 -0.001 0.000 0.204 92 D C 2.017 178.374 176.300 0.096 0.000 0.976 92 D CA 0.588 54.642 54.000 0.090 0.000 0.853 92 D CB 0.114 40.949 40.800 0.058 0.000 0.939 92 D HN 0.208 nan 8.370 nan 0.000 0.481 93 V N 0.272 120.250 119.914 0.108 0.000 2.427 93 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 93 V C 2.111 178.281 176.094 0.127 0.000 1.051 93 V CA 1.070 63.430 62.300 0.100 0.000 1.048 93 V CB -0.305 31.580 31.823 0.104 0.000 0.666 93 V HN 0.406 nan 8.190 nan 0.000 0.456 94 W N -0.219 121.082 121.300 0.001 0.000 2.409 94 W HA -0.102 4.558 4.660 -0.001 0.000 0.299 94 W C 2.098 178.618 176.519 0.002 0.000 1.203 94 W CA 0.890 58.232 57.345 -0.005 0.000 1.298 94 W CB -0.088 29.355 29.460 -0.027 0.000 1.127 94 W HN 0.219 nan 8.180 nan 0.000 0.528 95 L N 1.903 123.249 121.223 0.206 0.000 2.079 95 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 95 L C 2.487 179.377 176.870 0.034 0.000 1.081 95 L CA 2.574 57.491 54.840 0.129 0.000 0.752 95 L CB -1.356 40.789 42.059 0.142 0.000 0.896 95 L HN 0.032 nan 8.230 nan 0.000 0.433 96 K N -1.131 119.277 120.400 0.014 0.000 2.116 96 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 96 K C 1.983 178.545 176.600 -0.063 0.000 1.052 96 K CA 1.177 57.459 56.287 -0.010 0.000 0.952 96 K CB -0.928 31.573 32.500 0.003 0.000 0.729 96 K HN 0.175 nan 8.250 nan 0.000 0.446 97 L N 0.864 121.997 121.223 -0.149 0.000 2.042 97 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 97 L C 2.274 178.999 176.870 -0.241 0.000 1.076 97 L CA 1.020 55.715 54.840 -0.242 0.000 0.749 97 L CB -0.360 41.426 42.059 -0.455 0.000 0.893 97 L HN 0.065 nan 8.230 nan 0.000 0.432 98 V N -1.129 118.623 119.914 -0.269 0.000 2.295 98 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 98 V C 2.266 178.344 176.094 -0.026 0.000 1.049 98 V CA 1.676 63.873 62.300 -0.171 0.000 1.024 98 V CB -0.181 31.565 31.823 -0.128 0.000 0.648 98 V HN 0.273 nan 8.190 nan 0.000 0.447 99 V N 0.051 119.986 119.914 0.035 0.000 2.515 99 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 99 V C 2.143 178.344 176.094 0.178 0.000 1.058 99 V CA 2.251 64.644 62.300 0.154 0.000 1.064 99 V CB -0.389 31.500 31.823 0.110 0.000 0.675 99 V HN 0.579 nan 8.190 nan 0.000 0.461 100 D N -0.743 119.697 120.400 0.067 0.000 2.183 100 D HA -0.146 4.494 4.640 -0.001 0.000 0.203 100 D C 2.077 178.395 176.300 0.031 0.000 0.969 100 D CA 1.285 55.318 54.000 0.054 0.000 0.842 100 D CB -0.113 40.691 40.800 0.005 0.000 0.957 100 D HN 0.504 nan 8.370 nan 0.000 0.484 101 Q N 1.061 120.853 119.800 -0.014 0.000 2.119 101 Q HA -0.101 4.239 4.340 -0.001 0.000 0.201 101 Q C 1.730 177.705 176.000 -0.042 0.000 0.972 101 Q CA 1.352 57.130 55.803 -0.042 0.000 0.847 101 Q CB -0.039 28.648 28.738 -0.084 0.000 0.903 101 Q HN 0.279 nan 8.270 nan 0.000 0.433 102 E N -0.163 120.017 120.200 -0.032 0.000 2.106 102 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 102 E C 1.402 177.839 176.600 -0.272 0.000 0.984 102 E CA 1.126 57.425 56.400 -0.168 0.000 0.806 102 E CB -0.056 29.531 29.700 -0.189 0.000 0.750 102 E HN 0.448 nan 8.360 nan 0.000 0.458 103 D N 0.527 120.927 120.400 -0.000 0.000 2.097 103 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 103 D C 1.896 178.202 176.300 0.011 0.000 0.984 103 D CA 1.410 55.477 54.000 0.111 0.000 0.826 103 D CB -0.058 40.906 40.800 0.273 0.000 0.973 103 D HN 0.110 nan 8.370 nan 0.000 0.460 104 A N 0.262 123.084 122.820 0.003 0.000 1.972 104 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 104 A C 1.651 179.217 177.584 -0.030 0.000 1.169 104 A CA 1.649 53.681 52.037 -0.008 0.000 0.635 104 A CB -0.392 18.603 19.000 -0.009 0.000 0.810 104 A HN 0.168 nan 8.150 nan 0.000 0.446 105 D N -0.970 119.394 120.400 -0.061 0.000 2.336 105 D HA 0.246 4.886 4.640 -0.001 0.000 0.229 105 D C 1.288 177.533 176.300 -0.091 0.000 1.061 105 D CA 0.993 54.954 54.000 -0.066 0.000 0.875 105 D CB -0.178 40.584 40.800 -0.064 0.000 0.904 105 D HN 0.582 nan 8.370 nan 0.000 0.525 106 G N 1.632 110.370 108.800 -0.103 0.000 2.176 106 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.252 106 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.252 106 G C 1.089 175.888 174.900 -0.169 0.000 1.024 106 G CA 0.046 45.088 45.100 -0.097 0.000 0.755 106 G HN 0.356 nan 8.290 nan 0.000 0.507 107 R N -1.157 119.119 120.500 -0.374 0.000 2.307 107 R HA 0.234 4.573 4.340 -0.001 0.000 0.199 107 R C 0.214 176.233 176.300 -0.469 0.000 1.000 107 R CA 0.507 56.313 56.100 -0.491 0.000 1.023 107 R CB 0.116 30.003 30.300 -0.688 0.000 0.908 107 R HN 0.477 nan 8.270 nan 0.000 0.473 108 F N -1.102 118.857 119.950 0.015 0.000 2.467 108 F HA 0.367 4.894 4.527 -0.001 0.000 0.336 108 F C 0.989 176.796 175.800 0.011 0.000 1.123 108 F CA -1.026 56.982 58.000 0.014 0.000 0.964 108 F CB 1.652 40.660 39.000 0.013 0.000 1.136 108 F HN -0.164 nan 8.300 nan 0.000 0.447 109 A N 1.778 124.715 122.820 0.195 0.000 1.970 109 A HA 0.111 4.430 4.320 -0.001 0.000 0.216 109 A C 0.921 178.561 177.584 0.093 0.000 1.170 109 A CA 1.430 53.532 52.037 0.108 0.000 0.645 109 A CB -0.351 18.696 19.000 0.079 0.000 0.816 109 A HN 0.719 nan 8.150 nan 0.000 0.447 110 T N -6.252 108.361 114.554 0.099 0.000 2.864 110 T HA 0.531 4.881 4.350 -0.001 0.000 0.299 110 T C -2.723 171.996 174.700 0.032 0.000 1.166 110 T CA -1.402 60.731 62.100 0.055 0.000 1.007 110 T CB 1.612 70.498 68.868 0.030 0.000 1.219 110 T HN -0.152 nan 8.240 nan 0.000 0.506 111 P HA 0.002 nan 4.420 nan 0.000 0.222 111 P C 0.935 178.191 177.300 -0.073 0.000 1.147 111 P CA 0.902 63.986 63.100 -0.028 0.000 0.790 111 P CB 0.109 31.801 31.700 -0.013 0.000 0.780 112 E N -0.300 119.869 120.200 -0.053 0.000 2.072 112 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 112 E C 2.146 178.683 176.600 -0.106 0.000 0.982 112 E CA 1.331 57.692 56.400 -0.064 0.000 0.803 112 E CB -1.006 28.673 29.700 -0.034 0.000 0.755 112 E HN 0.131 nan 8.360 nan 0.000 0.453 113 A N 1.317 124.077 122.820 -0.100 0.000 1.933 113 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 113 A C 2.083 179.395 177.584 -0.454 0.000 1.175 113 A CA 1.717 53.675 52.037 -0.133 0.000 0.628 113 A CB -0.430 18.587 19.000 0.028 0.000 0.814 113 A HN 0.123 nan 8.150 nan 0.000 0.444 114 K N -0.270 119.742 120.400 -0.646 0.000 2.057 114 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 114 K C 2.133 178.396 176.600 -0.563 0.000 1.049 114 K CA 1.243 56.865 56.287 -1.109 0.000 0.931 114 K CB -0.320 31.846 32.500 -0.557 0.000 0.714 114 K HN 0.362 nan 8.250 nan 0.000 0.440 115 A N 0.926 123.567 122.820 -0.298 0.000 1.930 115 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 115 A C 2.279 179.781 177.584 -0.138 0.000 1.175 115 A CA 1.715 53.651 52.037 -0.167 0.000 0.627 115 A CB -0.639 18.299 19.000 -0.104 0.000 0.815 115 A HN 0.478 nan 8.150 nan 0.000 0.443 116 A N 0.071 122.802 122.820 -0.148 0.000 1.930 116 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 116 A C 2.061 179.606 177.584 -0.065 0.000 1.175 116 A CA 1.575 53.560 52.037 -0.087 0.000 0.627 116 A CB -0.661 18.299 19.000 -0.066 0.000 0.815 116 A HN 0.659 nan 8.150 nan 0.000 0.443 117 N N -0.075 118.543 118.700 -0.137 0.000 2.142 117 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 117 N C 1.532 177.052 175.510 0.016 0.000 1.023 117 N CA 1.831 54.858 53.050 -0.037 0.000 0.852 117 N CB -0.203 38.227 38.487 -0.095 0.000 0.998 117 N HN 0.494 nan 8.380 nan 0.000 0.424 118 D N 0.622 120.990 120.400 -0.053 0.000 2.144 118 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 118 D C 2.090 178.423 176.300 0.055 0.000 0.978 118 D CA 1.163 55.169 54.000 0.011 0.000 0.833 118 D CB -0.043 40.738 40.800 -0.032 0.000 0.961 118 D HN 0.219 nan 8.370 nan 0.000 0.470 119 K N -0.586 119.832 120.400 0.030 0.000 2.057 119 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 119 K C 2.179 178.849 176.600 0.117 0.000 1.050 119 K CA 1.318 57.638 56.287 0.055 0.000 0.935 119 K CB -0.407 32.100 32.500 0.011 0.000 0.715 119 K HN 0.207 nan 8.250 nan 0.000 0.439 120 G N 0.953 109.825 108.800 0.120 0.000 2.422 120 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 120 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 120 G C 1.566 176.704 174.900 0.397 0.000 1.146 120 G CA 0.821 46.047 45.100 0.210 0.000 0.769 120 G HN 0.319 nan 8.290 nan 0.000 0.547 121 R N 0.131 120.818 120.500 0.312 0.000 2.090 121 R HA 0.044 4.383 4.340 -0.001 0.000 0.228 121 R C 2.402 178.900 176.300 0.330 0.000 1.110 121 R CA 1.411 57.722 56.100 0.351 0.000 0.973 121 R CB -0.175 30.271 30.300 0.243 0.000 0.869 121 R HN 0.217 nan 8.270 nan 0.000 0.440 122 K N -0.081 120.459 120.400 0.233 0.000 2.147 122 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 122 K C 1.595 178.281 176.600 0.143 0.000 1.049 122 K CA 1.328 57.715 56.287 0.166 0.000 0.936 122 K CB -0.447 32.122 32.500 0.115 0.000 0.722 122 K HN 0.191 nan 8.250 nan 0.000 0.446 123 F N -0.149 119.816 119.950 0.025 0.000 2.075 123 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 123 F C 1.562 177.258 175.800 -0.173 0.000 1.113 123 F CA 1.655 59.589 58.000 -0.111 0.000 1.218 123 F CB -0.474 38.409 39.000 -0.195 0.000 0.984 123 F HN 0.007 nan 8.300 nan 0.000 0.472 124 F N 0.412 120.364 119.950 0.002 0.000 2.134 124 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 124 F C 2.583 178.192 175.800 -0.318 0.000 1.097 124 F CA 1.327 59.219 58.000 -0.178 0.000 1.264 124 F CB -1.169 37.885 39.000 0.090 0.000 1.001 124 F HN 0.090 nan 8.300 nan 0.000 0.479 125 A N -0.220 122.647 122.820 0.078 0.000 1.930 125 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 125 A C 1.929 179.468 177.584 -0.076 0.000 1.175 125 A CA 1.988 54.057 52.037 0.053 0.000 0.627 125 A CB -0.714 18.419 19.000 0.222 0.000 0.815 125 A HN 0.255 nan 8.150 nan 0.000 0.443 126 D N -0.744 119.570 120.400 -0.143 0.000 2.117 126 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 126 D C 1.925 178.034 176.300 -0.317 0.000 0.982 126 D CA 1.432 55.317 54.000 -0.192 0.000 0.828 126 D CB -0.397 40.292 40.800 -0.185 0.000 0.967 126 D HN 0.499 nan 8.370 nan 0.000 0.464 127 M N 0.253 119.550 119.600 -0.505 0.000 2.082 127 M HA -0.231 4.248 4.480 -0.001 0.000 0.258 127 M C 2.034 177.997 176.300 -0.562 0.000 1.069 127 M CA 1.633 56.563 55.300 -0.618 0.000 1.102 127 M CB -0.077 32.002 32.600 -0.868 0.000 1.336 127 M HN 0.100 nan 8.290 nan 0.000 0.404 128 H N 0.192 118.999 119.070 -0.439 0.000 2.389 128 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 128 H C 2.176 177.363 175.328 -0.235 0.000 1.081 128 H CA 2.045 57.873 56.048 -0.368 0.000 1.345 128 H CB -0.297 29.150 29.762 -0.525 0.000 1.393 128 H HN 0.598 nan 8.280 nan 0.000 0.520 129 R N 0.915 121.353 120.500 -0.105 0.000 2.090 129 R HA 0.041 4.380 4.340 -0.001 0.000 0.219 129 R C 1.948 178.089 176.300 -0.266 0.000 1.100 129 R CA 0.643 56.680 56.100 -0.104 0.000 0.991 129 R CB -0.022 30.255 30.300 -0.037 0.000 0.893 129 R HN 0.121 nan 8.270 nan 0.000 0.443 130 K N 0.572 120.790 120.400 -0.304 0.000 2.029 130 K HA 0.000 4.320 4.320 -0.001 0.000 0.205 130 K C 1.462 177.711 176.600 -0.584 0.000 1.042 130 K CA 1.517 57.585 56.287 -0.365 0.000 0.949 130 K CB 0.050 32.413 32.500 -0.228 0.000 0.740 130 K HN 0.174 nan 8.250 nan 0.000 0.442 131 D N 0.905 121.033 120.400 -0.454 0.000 2.214 131 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 131 D C 2.031 178.155 176.300 -0.293 0.000 0.973 131 D CA 0.942 54.732 54.000 -0.350 0.000 0.880 131 D CB -0.166 40.472 40.800 -0.269 0.000 1.031 131 D HN 0.045 nan 8.370 nan 0.000 0.468 132 L N 0.044 121.100 121.223 -0.278 0.000 2.313 132 L HA 0.017 4.356 4.340 -0.001 0.000 0.214 132 L C 0.098 176.990 176.870 0.036 0.000 1.119 132 L CA 0.407 55.182 54.840 -0.108 0.000 0.809 132 L CB -0.563 41.408 42.059 -0.146 0.000 0.933 132 L HN 0.203 nan 8.230 nan 0.000 0.449 133 H N 0.937 119.988 119.070 -0.032 0.000 2.692 133 H HA -0.147 4.408 4.556 -0.001 0.000 0.316 133 H C -0.124 175.223 175.328 0.031 0.000 1.176 133 H CA 0.925 56.972 56.048 -0.002 0.000 1.142 133 H CB -1.448 28.308 29.762 -0.010 0.000 1.475 133 H HN 0.674 nan 8.280 nan 0.000 0.423 134 D N -0.174 120.304 120.400 0.129 0.000 2.692 134 D HA -0.023 4.617 4.640 -0.001 0.000 0.290 134 D C 1.063 177.470 176.300 0.179 0.000 1.455 134 D CA 0.282 54.373 54.000 0.151 0.000 0.796 134 D CB -0.147 40.749 40.800 0.160 0.000 1.131 134 D HN 0.354 nan 8.370 nan 0.000 0.467 135 D N 1.423 121.923 120.400 0.166 0.000 2.182 135 D HA -0.224 4.415 4.640 -0.001 0.000 0.201 135 D C 1.647 178.057 176.300 0.183 0.000 0.986 135 D CA 1.319 55.455 54.000 0.226 0.000 0.847 135 D CB -0.198 40.711 40.800 0.181 0.000 0.942 135 D HN 0.233 nan 8.370 nan 0.000 0.467 136 A N 1.706 124.590 122.820 0.107 0.000 1.873 136 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 136 A C 2.208 179.830 177.584 0.064 0.000 1.186 136 A CA 1.828 53.899 52.037 0.058 0.000 0.616 136 A CB -0.375 18.649 19.000 0.040 0.000 0.823 136 A HN 0.341 nan 8.150 nan 0.000 0.442 137 E N -1.163 119.091 120.200 0.089 0.000 2.107 137 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 137 E C 1.833 178.494 176.600 0.103 0.000 0.982 137 E CA 1.187 57.634 56.400 0.079 0.000 0.809 137 E CB -0.727 29.018 29.700 0.075 0.000 0.756 137 E HN 0.832 nan 8.360 nan 0.000 0.459 138 W N 2.108 123.349 121.300 -0.097 0.000 2.355 138 W HA -0.071 4.588 4.660 -0.001 0.000 0.309 138 W C 2.247 178.685 176.519 -0.135 0.000 1.206 138 W CA 1.801 59.025 57.345 -0.203 0.000 1.284 138 W CB -0.355 28.788 29.460 -0.528 0.000 1.145 138 W HN -0.077 nan 8.180 nan 0.000 0.502 139 M N 0.215 119.686 119.600 -0.216 0.000 2.175 139 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 139 M C 2.306 178.515 176.300 -0.153 0.000 1.063 139 M CA 1.849 56.929 55.300 -0.366 0.000 1.119 139 M CB -0.931 31.517 32.600 -0.253 0.000 1.377 139 M HN 0.125 nan 8.290 nan 0.000 0.415 140 A N 0.674 123.480 122.820 -0.024 0.000 1.972 140 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 140 A C 2.116 179.796 177.584 0.159 0.000 1.169 140 A CA 1.503 53.600 52.037 0.099 0.000 0.635 140 A CB -0.476 18.586 19.000 0.104 0.000 0.810 140 A HN 0.427 nan 8.150 nan 0.000 0.446 141 K N -0.617 119.811 120.400 0.046 0.000 2.097 141 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 141 K C 2.101 178.755 176.600 0.091 0.000 1.050 141 K CA 1.204 57.527 56.287 0.060 0.000 0.938 141 K CB -0.131 32.384 32.500 0.026 0.000 0.718 141 K HN 0.443 nan 8.250 nan 0.000 0.442 142 Q N 0.488 120.278 119.800 -0.016 0.000 2.119 142 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 142 Q C 2.292 178.473 176.000 0.302 0.000 0.972 142 Q CA 1.004 56.839 55.803 0.053 0.000 0.847 142 Q CB -0.485 28.149 28.738 -0.172 0.000 0.903 142 Q HN 0.133 nan 8.270 nan 0.000 0.433 143 V N 0.123 120.216 119.914 0.299 0.000 2.427 143 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 143 V C 1.903 178.073 176.094 0.126 0.000 1.051 143 V CA 1.475 63.974 62.300 0.332 0.000 1.048 143 V CB -0.729 31.258 31.823 0.273 0.000 0.666 143 V HN 0.223 nan 8.190 nan 0.000 0.456 144 Y N -0.434 119.889 120.300 0.038 0.000 2.293 144 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 144 Y C 2.208 178.094 175.900 -0.023 0.000 1.137 144 Y CA 1.469 59.549 58.100 -0.034 0.000 1.202 144 Y CB -0.166 38.286 38.460 -0.013 0.000 0.990 144 Y HN 0.161 nan 8.280 nan 0.000 0.537 145 L N -0.112 121.214 121.223 0.172 0.000 2.056 145 L HA -0.232 4.107 4.340 -0.001 0.000 0.207 145 L C 2.396 179.317 176.870 0.086 0.000 1.078 145 L CA 1.473 56.390 54.840 0.129 0.000 0.749 145 L CB -0.424 41.724 42.059 0.149 0.000 0.901 145 L HN 0.206 nan 8.230 nan 0.000 0.433 146 N N -0.142 118.613 118.700 0.091 0.000 2.166 146 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 146 N C 1.724 177.211 175.510 -0.039 0.000 1.019 146 N CA 1.857 54.912 53.050 0.009 0.000 0.856 146 N CB -0.127 38.295 38.487 -0.107 0.000 0.993 146 N HN 0.264 nan 8.380 nan 0.000 0.426 147 V N 0.664 120.413 119.914 -0.275 0.000 2.343 147 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 147 V C 2.523 178.522 176.094 -0.158 0.000 1.051 147 V CA 1.943 63.928 62.300 -0.525 0.000 1.036 147 V CB -1.241 30.097 31.823 -0.809 0.000 0.654 147 V HN 0.425 nan 8.190 nan 0.000 0.451 148 G N -0.069 108.686 108.800 -0.076 0.000 2.418 148 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.217 148 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.217 148 G C 1.422 176.327 174.900 0.008 0.000 1.158 148 G CA 1.243 46.335 45.100 -0.014 0.000 0.771 148 G HN 0.597 nan 8.290 nan 0.000 0.545 149 N N -0.576 118.144 118.700 0.033 0.000 2.120 149 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 149 N C 1.869 177.415 175.510 0.059 0.000 1.024 149 N CA 1.223 54.300 53.050 0.045 0.000 0.852 149 N CB -0.314 38.210 38.487 0.063 0.000 1.003 149 N HN 0.242 nan 8.380 nan 0.000 0.424 150 F N 0.977 120.888 119.950 -0.064 0.000 2.102 150 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 150 F C 1.798 177.563 175.800 -0.059 0.000 1.105 150 F CA 1.219 59.190 58.000 -0.048 0.000 1.239 150 F CB -0.358 38.672 39.000 0.050 0.000 0.991 150 F HN 0.066 nan 8.300 nan 0.000 0.474 151 L N -0.446 120.751 121.223 -0.044 0.000 2.042 151 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 151 L C 2.607 179.373 176.870 -0.174 0.000 1.076 151 L CA 1.158 55.918 54.840 -0.134 0.000 0.749 151 L CB -0.805 41.222 42.059 -0.054 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.432 152 L N -0.415 120.737 121.223 -0.119 0.000 2.027 152 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 152 L C 2.539 179.322 176.870 -0.145 0.000 1.074 152 L CA 1.668 56.445 54.840 -0.105 0.000 0.745 152 L CB -0.846 41.177 42.059 -0.060 0.000 0.898 152 L HN 0.320 nan 8.230 nan 0.000 0.433 153 G N -0.215 108.482 108.800 -0.171 0.000 2.491 153 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 153 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 153 G C 1.590 176.327 174.900 -0.272 0.000 1.180 153 G CA 1.516 46.499 45.100 -0.196 0.000 0.774 153 G HN 0.426 nan 8.290 nan 0.000 0.562 154 V N -0.881 118.768 119.914 -0.440 0.000 2.427 154 V HA 0.113 4.232 4.120 -0.001 0.000 0.248 154 V C 2.941 178.877 176.094 -0.263 0.000 1.051 154 V CA 1.898 63.944 62.300 -0.423 0.000 1.048 154 V CB -1.067 30.389 31.823 -0.611 0.000 0.666 154 V HN 0.427 nan 8.190 nan 0.000 0.456 155 A N 0.849 123.536 122.820 -0.223 0.000 1.933 155 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 155 A C 2.449 179.962 177.584 -0.117 0.000 1.175 155 A CA 2.115 54.059 52.037 -0.156 0.000 0.628 155 A CB -1.013 17.907 19.000 -0.133 0.000 0.814 155 A HN 0.984 nan 8.150 nan 0.000 0.444 156 A N -0.639 122.111 122.820 -0.117 0.000 2.067 156 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 156 A C 1.896 179.431 177.584 -0.081 0.000 1.158 156 A CA 1.052 53.038 52.037 -0.085 0.000 0.661 156 A CB -0.440 18.512 19.000 -0.080 0.000 0.801 156 A HN 0.462 nan 8.150 nan 0.000 0.452 157 L N -1.357 119.801 121.223 -0.108 0.000 2.599 157 L HA 0.157 4.496 4.340 -0.001 0.000 0.230 157 L C 1.623 178.453 176.870 -0.066 0.000 1.141 157 L CA 0.583 55.367 54.840 -0.094 0.000 0.877 157 L CB -0.137 41.845 42.059 -0.129 0.000 1.009 157 L HN 0.575 nan 8.230 nan 0.000 0.447 158 G N 0.406 109.168 108.800 -0.063 0.000 2.132 158 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.234 158 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.234 158 G C 0.019 174.886 174.900 -0.054 0.000 0.989 158 G CA -0.216 44.873 45.100 -0.019 0.000 0.676 158 G HN 0.215 nan 8.290 nan 0.000 0.522 159 L N 0.416 121.551 121.223 -0.148 0.000 2.334 159 L HA 0.585 4.924 4.340 -0.001 0.000 0.272 159 L C -0.215 176.536 176.870 -0.199 0.000 1.020 159 L CA -1.170 53.515 54.840 -0.260 0.000 0.812 159 L CB 1.174 43.081 42.059 -0.252 0.000 1.264 159 L HN -0.029 nan 8.230 nan 0.000 0.439 160 D N 1.108 121.404 120.400 -0.172 0.000 2.193 160 D HA 0.714 5.354 4.640 -0.001 0.000 0.249 160 D C -0.492 175.862 176.300 0.089 0.000 1.034 160 D CA 0.009 53.963 54.000 -0.075 0.000 0.902 160 D CB 2.316 43.114 40.800 -0.004 0.000 1.182 160 D HN 0.629 nan 8.370 nan 0.000 0.436 161 A N 0.597 123.450 122.820 0.056 0.000 2.599 161 A HA 0.649 4.968 4.320 -0.001 0.000 0.290 161 A C -1.717 175.960 177.584 0.155 0.000 1.101 161 A CA -0.668 51.483 52.037 0.189 0.000 0.674 161 A CB 1.914 20.942 19.000 0.046 0.000 1.277 161 A HN 0.346 nan 8.150 nan 0.000 0.419 162 V N 1.710 121.755 119.914 0.219 0.000 2.697 162 V HA 0.647 4.767 4.120 -0.001 0.000 0.300 162 V C -2.910 173.255 176.094 0.119 0.000 1.115 162 V CA -1.632 60.758 62.300 0.150 0.000 0.912 162 V CB 2.658 34.600 31.823 0.198 0.000 1.024 162 V HN 0.785 nan 8.190 nan 0.000 0.431 163 P HA 0.446 nan 4.420 nan 0.000 0.281 163 P C -0.879 176.456 177.300 0.058 0.000 1.252 163 P CA -0.078 63.037 63.100 0.026 0.000 0.778 163 P CB 1.155 32.843 31.700 -0.020 0.000 0.895 164 I N 2.757 123.358 120.570 0.051 0.000 2.418 164 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 164 I C 1.199 177.426 176.117 0.183 0.000 1.008 164 I CA -0.316 61.047 61.300 0.105 0.000 1.104 164 I CB 2.334 40.385 38.000 0.084 0.000 1.264 164 I HN 0.343 nan 8.210 nan 0.000 0.438 165 E N 3.505 123.825 120.200 0.200 0.000 2.447 165 E HA 0.128 4.477 4.350 -0.001 0.000 0.204 165 E C 1.270 177.902 176.600 0.052 0.000 0.977 165 E CA -0.169 56.360 56.400 0.215 0.000 0.950 165 E CB 0.649 30.438 29.700 0.149 0.000 0.975 165 E HN 0.816 nan 8.360 nan 0.000 0.496 166 G N 1.816 110.632 108.800 0.028 0.000 3.008 166 G HA2 0.318 4.277 3.960 -0.001 0.000 0.272 166 G HA3 0.318 4.277 3.960 -0.001 0.000 0.272 166 G C -0.528 173.925 174.900 -0.746 0.000 0.764 166 G CA 0.001 44.889 45.100 -0.354 0.000 2.029 166 G HN 0.141 nan 8.290 nan 0.000 0.587 167 F N -1.124 118.195 119.950 -1.052 0.000 2.693 167 F HA 0.522 5.049 4.527 -0.001 0.000 0.309 167 F C -1.349 174.221 175.800 -0.384 0.000 1.129 167 F CA -2.163 55.448 58.000 -0.648 0.000 0.948 167 F CB 1.413 40.272 39.000 -0.234 0.000 1.315 167 F HN 0.012 nan 8.300 nan 0.000 0.447 168 D N 1.976 122.324 120.400 -0.086 0.000 2.393 168 D HA 0.386 5.026 4.640 -0.001 0.000 0.232 168 D C 1.052 177.327 176.300 -0.042 0.000 1.192 168 D CA 0.488 54.458 54.000 -0.050 0.000 0.882 168 D CB 1.762 42.645 40.800 0.138 0.000 1.038 168 D HN 0.850 nan 8.370 nan 0.000 0.499 169 A N 3.931 126.566 122.820 -0.307 0.000 1.978 169 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 169 A C 2.094 179.731 177.584 0.088 0.000 1.170 169 A CA 1.816 53.825 52.037 -0.047 0.000 0.636 169 A CB -0.266 18.644 19.000 -0.150 0.000 0.810 169 A HN 0.618 nan 8.150 nan 0.000 0.448 170 A N -0.001 122.843 122.820 0.039 0.000 1.898 170 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 170 A C 2.125 179.757 177.584 0.081 0.000 1.181 170 A CA 1.473 53.543 52.037 0.056 0.000 0.620 170 A CB -0.561 18.459 19.000 0.034 0.000 0.819 170 A HN 0.497 nan 8.150 nan 0.000 0.442 171 I N -0.473 120.153 120.570 0.094 0.000 2.142 171 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 171 I C 2.469 178.666 176.117 0.133 0.000 1.078 171 I CA 0.890 62.250 61.300 0.099 0.000 1.343 171 I CB -0.303 37.761 38.000 0.106 0.000 1.046 171 I HN 0.286 nan 8.210 nan 0.000 0.405 172 L N 0.875 122.226 121.223 0.214 0.000 2.042 172 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 172 L C 2.055 179.088 176.870 0.271 0.000 1.076 172 L CA 2.163 57.170 54.840 0.278 0.000 0.749 172 L CB -1.156 41.114 42.059 0.352 0.000 0.893 172 L HN 0.276 nan 8.230 nan 0.000 0.432 173 D N 0.032 120.556 120.400 0.206 0.000 2.117 173 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 173 D C 2.194 178.569 176.300 0.125 0.000 0.987 173 D CA 1.531 55.630 54.000 0.164 0.000 0.829 173 D CB 0.055 40.926 40.800 0.120 0.000 0.961 173 D HN 0.410 nan 8.370 nan 0.000 0.460 174 A N 0.633 123.504 122.820 0.085 0.000 1.969 174 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 174 A C 2.105 179.686 177.584 -0.006 0.000 1.169 174 A CA 1.691 53.750 52.037 0.037 0.000 0.635 174 A CB -0.420 18.595 19.000 0.024 0.000 0.810 174 A HN 0.128 nan 8.150 nan 0.000 0.445 175 E N -0.549 119.634 120.200 -0.028 0.000 2.077 175 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 175 E C 0.860 177.212 176.600 -0.413 0.000 0.989 175 E CA 1.411 57.669 56.400 -0.236 0.000 0.800 175 E CB -0.337 29.178 29.700 -0.308 0.000 0.746 175 E HN 0.595 nan 8.360 nan 0.000 0.452 176 F N -0.819 119.130 119.950 -0.001 0.000 2.641 176 F HA 0.357 4.883 4.527 -0.001 0.000 0.302 176 F C 1.506 177.295 175.800 -0.019 0.000 1.098 176 F CA 0.262 58.253 58.000 -0.015 0.000 1.318 176 F CB 0.653 39.636 39.000 -0.027 0.000 1.035 176 F HN 0.160 nan 8.300 nan 0.000 0.551 177 G N 1.686 110.545 108.800 0.097 0.000 2.309 177 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.286 177 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.286 177 G C 1.261 176.203 174.900 0.071 0.000 1.002 177 G CA 0.892 46.030 45.100 0.063 0.000 0.786 177 G HN 0.622 nan 8.290 nan 0.000 0.511 178 L N -3.140 118.141 121.223 0.096 0.000 2.549 178 L HA 0.214 4.554 4.340 -0.001 0.000 0.229 178 L C 2.499 179.423 176.870 0.090 0.000 1.158 178 L CA 1.523 56.413 54.840 0.083 0.000 0.842 178 L CB -0.490 41.605 42.059 0.060 0.000 0.952 178 L HN 0.046 nan 8.230 nan 0.000 0.452 179 K N 1.507 121.945 120.400 0.064 0.000 2.002 179 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 179 K C 1.927 178.534 176.600 0.011 0.000 1.048 179 K CA 2.009 58.318 56.287 0.036 0.000 0.930 179 K CB -0.012 32.507 32.500 0.033 0.000 0.714 179 K HN 0.419 nan 8.250 nan 0.000 0.438 180 E N 0.542 120.752 120.200 0.017 0.000 2.204 180 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 180 E C 1.708 178.310 176.600 0.003 0.000 0.989 180 E CA 0.864 57.267 56.400 0.006 0.000 0.824 180 E CB 0.039 29.747 29.700 0.013 0.000 0.756 180 E HN 0.135 nan 8.360 nan 0.000 0.477 181 K N -0.701 119.718 120.400 0.031 0.000 2.283 181 K HA 0.051 4.371 4.320 -0.001 0.000 0.202 181 K C 1.121 177.682 176.600 -0.066 0.000 1.048 181 K CA 0.957 57.283 56.287 0.064 0.000 0.948 181 K CB -0.049 32.547 32.500 0.159 0.000 0.742 181 K HN 0.276 nan 8.250 nan 0.000 0.458 182 G N 0.574 109.282 108.800 -0.155 0.000 2.167 182 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.194 182 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.194 182 G C -0.541 173.947 174.900 -0.687 0.000 1.027 182 G CA -0.297 44.566 45.100 -0.395 0.000 0.717 182 G HN 0.225 nan 8.290 nan 0.000 0.501 183 Y N -0.634 119.600 120.300 -0.110 0.000 2.634 183 Y HA 0.774 5.324 4.550 -0.001 0.000 0.340 183 Y C 0.512 176.381 175.900 -0.052 0.000 1.058 183 Y CA -0.517 57.518 58.100 -0.109 0.000 1.081 183 Y CB 2.247 40.618 38.460 -0.148 0.000 1.295 183 Y HN 0.189 nan 8.280 nan 0.000 0.487 184 T N -0.185 114.460 114.554 0.152 0.000 2.952 184 T HA 0.355 4.705 4.350 -0.001 0.000 0.305 184 T C -0.868 173.918 174.700 0.145 0.000 1.064 184 T CA -1.079 61.093 62.100 0.119 0.000 1.008 184 T CB 1.473 70.391 68.868 0.084 0.000 1.078 184 T HN 0.466 nan 8.240 nan 0.000 0.459 185 S N 2.071 117.875 115.700 0.174 0.000 2.549 185 S HA 0.354 4.824 4.470 -0.001 0.000 0.279 185 S C 0.875 175.674 174.600 0.331 0.000 1.321 185 S CA -0.615 57.725 58.200 0.233 0.000 1.054 185 S CB 0.316 63.709 63.200 0.322 0.000 0.899 185 S HN 0.581 nan 8.310 nan 0.000 0.497 186 L N 2.178 123.593 121.223 0.320 0.000 2.641 186 L HA 0.350 4.690 4.340 -0.001 0.000 0.207 186 L C -0.592 176.488 176.870 0.349 0.000 1.049 186 L CA 0.155 55.190 54.840 0.324 0.000 0.866 186 L CB 0.293 42.486 42.059 0.224 0.000 1.264 186 L HN 0.374 nan 8.230 nan 0.000 0.483 187 V N 0.433 120.426 119.914 0.132 0.000 2.888 187 V HA 0.434 4.553 4.120 -0.001 0.000 0.309 187 V C -0.692 175.335 176.094 -0.112 0.000 1.114 187 V CA -0.703 61.588 62.300 -0.016 0.000 0.940 187 V CB 2.763 34.388 31.823 -0.330 0.000 1.021 187 V HN -0.199 nan 8.190 nan 0.000 0.426 188 V N 4.127 123.897 119.914 -0.240 0.000 2.417 188 V HA 0.547 4.666 4.120 -0.001 0.000 0.291 188 V C -0.457 175.594 176.094 -0.071 0.000 1.024 188 V CA -0.519 61.630 62.300 -0.253 0.000 0.861 188 V CB 1.921 33.453 31.823 -0.484 0.000 0.985 188 V HN 0.631 nan 8.190 nan 0.000 0.436 189 V N 7.309 127.235 119.914 0.020 0.000 2.340 189 V HA 0.344 4.464 4.120 -0.001 0.000 0.277 189 V C -2.582 173.552 176.094 0.067 0.000 1.017 189 V CA -1.772 60.588 62.300 0.099 0.000 0.820 189 V CB 1.631 33.610 31.823 0.260 0.000 1.028 189 V HN 0.707 nan 8.190 nan 0.000 0.436 190 P HA 0.326 nan 4.420 nan 0.000 0.276 190 P C -0.733 176.458 177.300 -0.182 0.000 1.230 190 P CA 0.036 63.024 63.100 -0.186 0.000 0.776 190 P CB 1.210 32.720 31.700 -0.317 0.000 0.888 191 V N 2.797 122.581 119.914 -0.218 0.000 2.735 191 V HA 0.905 5.024 4.120 -0.001 0.000 0.310 191 V C 0.626 176.625 176.094 -0.158 0.000 1.061 191 V CA 0.051 62.294 62.300 -0.095 0.000 0.913 191 V CB 1.557 33.386 31.823 0.010 0.000 1.005 191 V HN 0.887 nan 8.190 nan 0.000 0.428 192 G N 2.642 111.439 108.800 -0.006 0.000 2.593 192 G HA2 0.282 4.242 3.960 -0.001 0.000 0.103 192 G HA3 0.282 4.242 3.960 -0.001 0.000 0.103 192 G C -1.393 173.503 174.900 -0.006 0.000 1.103 192 G CA -0.523 44.601 45.100 0.039 0.000 1.109 192 G HN 0.606 nan 8.290 nan 0.000 0.516 193 H N 1.055 120.336 119.070 0.351 0.000 2.667 193 H HA 0.370 4.925 4.556 -0.001 0.000 0.353 193 H C -0.359 175.104 175.328 0.224 0.000 1.072 193 H CA -0.405 55.783 56.048 0.235 0.000 1.214 193 H CB 1.604 31.422 29.762 0.093 0.000 1.600 193 H HN 0.789 nan 8.280 nan 0.000 0.527 194 H N 1.104 120.241 119.070 0.112 0.000 2.679 194 H HA 0.182 4.737 4.556 -0.001 0.000 0.369 194 H C -0.209 175.150 175.328 0.052 0.000 1.178 194 H CA -0.367 55.648 56.048 -0.055 0.000 1.419 194 H CB 0.716 30.428 29.762 -0.084 0.000 1.458 194 H HN 0.520 nan 8.280 nan 0.000 0.605 195 S N 0.797 116.496 115.700 -0.000 0.000 2.693 195 S HA 0.198 4.668 4.470 -0.001 0.000 0.276 195 S C 1.330 175.933 174.600 0.005 0.000 1.192 195 S CA -0.445 57.739 58.200 -0.025 0.000 0.994 195 S CB 1.220 64.447 63.200 0.044 0.000 1.012 195 S HN 0.464 nan 8.310 nan 0.000 0.550 196 V N 0.764 120.676 119.914 -0.003 0.000 2.867 196 V HA -0.115 4.005 4.120 -0.001 0.000 0.260 196 V C 2.477 178.621 176.094 0.084 0.000 1.099 196 V CA 2.081 64.405 62.300 0.040 0.000 1.122 196 V CB -1.449 30.385 31.823 0.019 0.000 0.708 196 V HN 1.022 nan 8.190 nan 0.000 0.490 197 E N 0.559 120.807 120.200 0.080 0.000 2.285 197 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 197 E C 0.901 177.574 176.600 0.122 0.000 0.997 197 E CA 0.133 56.584 56.400 0.085 0.000 0.845 197 E CB 0.058 29.798 29.700 0.066 0.000 0.782 197 E HN 0.610 nan 8.360 nan 0.000 0.491 198 D N 0.049 120.535 120.400 0.145 0.000 2.402 198 D HA -0.148 4.492 4.640 -0.001 0.000 0.268 198 D C 0.355 176.750 176.300 0.158 0.000 1.294 198 D CA 0.043 54.126 54.000 0.140 0.000 0.945 198 D CB 0.138 41.027 40.800 0.147 0.000 1.112 198 D HN 0.074 nan 8.370 nan 0.000 0.517 199 F N 4.395 124.338 119.950 -0.012 0.000 2.259 199 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 199 F C 1.752 177.506 175.800 -0.076 0.000 1.088 199 F CA 0.797 58.777 58.000 -0.033 0.000 1.358 199 F CB -0.308 38.678 39.000 -0.022 0.000 1.040 199 F HN 0.388 nan 8.300 nan 0.000 0.505 200 N N 0.838 119.434 118.700 -0.173 0.000 2.381 200 N HA -0.079 4.660 4.740 -0.001 0.000 0.182 200 N C 1.860 177.058 175.510 -0.519 0.000 1.025 200 N CA 1.029 53.885 53.050 -0.323 0.000 0.888 200 N CB -0.288 38.135 38.487 -0.107 0.000 0.965 200 N HN 0.334 nan 8.380 nan 0.000 0.438 201 A N -0.472 122.033 122.820 -0.524 0.000 1.940 201 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 201 A C 2.175 179.447 177.584 -0.521 0.000 1.176 201 A CA 2.338 53.900 52.037 -0.792 0.000 0.631 201 A CB -1.026 17.702 19.000 -0.454 0.000 0.814 201 A HN 0.532 nan 8.150 nan 0.000 0.446 202 T N -3.310 111.043 114.554 -0.335 0.000 3.057 202 T HA 0.322 4.671 4.350 -0.001 0.000 0.254 202 T C 0.466 175.000 174.700 -0.276 0.000 1.094 202 T CA -0.206 61.753 62.100 -0.234 0.000 1.088 202 T CB -0.292 68.506 68.868 -0.116 0.000 0.934 202 T HN 0.043 nan 8.240 nan 0.000 0.497 203 L N 3.373 124.355 121.223 -0.403 0.000 2.453 203 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 203 L C -2.163 174.554 176.870 -0.255 0.000 1.182 203 L CA -1.928 52.682 54.840 -0.383 0.000 0.858 203 L CB 0.101 41.853 42.059 -0.513 0.000 1.120 203 L HN 0.058 nan 8.230 nan 0.000 0.474 204 P HA 0.124 nan 4.420 nan 0.000 0.271 204 P C -0.962 176.274 177.300 -0.107 0.000 1.216 204 P CA -0.446 62.581 63.100 -0.122 0.000 0.776 204 P CB 0.452 32.099 31.700 -0.088 0.000 0.881 205 K N 1.715 122.066 120.400 -0.081 0.000 2.270 205 K HA 0.362 4.681 4.320 -0.001 0.000 0.276 205 K C -0.290 176.284 176.600 -0.043 0.000 1.023 205 K CA -0.162 56.090 56.287 -0.057 0.000 0.955 205 K CB 0.299 32.777 32.500 -0.037 0.000 0.975 205 K HN 0.357 nan 8.250 nan 0.000 0.471 206 S N 3.344 119.024 115.700 -0.033 0.000 2.532 206 S HA 0.581 5.051 4.470 -0.001 0.000 0.299 206 S C -1.405 173.187 174.600 -0.013 0.000 1.105 206 S CA -0.906 57.280 58.200 -0.024 0.000 1.018 206 S CB 0.731 63.916 63.200 -0.025 0.000 1.021 206 S HN 0.609 nan 8.310 nan 0.000 0.483 207 R N 2.810 123.304 120.500 -0.009 0.000 2.707 207 R HA 0.420 4.760 4.340 -0.001 0.000 0.272 207 R C -1.049 175.250 176.300 -0.002 0.000 1.011 207 R CA -0.758 55.339 56.100 -0.003 0.000 0.893 207 R CB 0.997 31.296 30.300 -0.002 0.000 1.233 207 R HN 0.660 nan 8.270 nan 0.000 0.464 208 L N 3.600 124.824 121.223 0.001 0.000 2.461 208 L HA 0.215 4.555 4.340 -0.001 0.000 0.272 208 L C -1.354 175.517 176.870 0.002 0.000 1.197 208 L CA -1.284 53.557 54.840 0.002 0.000 0.836 208 L CB 0.080 42.142 42.059 0.005 0.000 1.105 208 L HN 0.292 nan 8.230 nan 0.000 0.477 209 P HA 0.061 nan 4.420 nan 0.000 0.272 209 P C -0.334 176.968 177.300 0.003 0.000 1.223 209 P CA -0.412 62.689 63.100 0.001 0.000 0.784 209 P CB 0.801 32.502 31.700 0.001 0.000 0.923 210 Q N 1.186 120.988 119.800 0.003 0.000 2.234 210 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 210 Q C 1.637 177.641 176.000 0.006 0.000 0.980 210 Q CA 2.024 57.830 55.803 0.005 0.000 0.869 210 Q CB -0.575 28.166 28.738 0.005 0.000 0.912 210 Q HN 0.642 nan 8.270 nan 0.000 0.436 211 N N -0.152 118.551 118.700 0.005 0.000 2.443 211 N HA -0.141 4.599 4.740 -0.001 0.000 0.184 211 N C 1.210 176.723 175.510 0.006 0.000 1.037 211 N CA 0.969 54.022 53.050 0.005 0.000 0.896 211 N CB 0.025 38.514 38.487 0.004 0.000 0.959 211 N HN 0.158 nan 8.380 nan 0.000 0.442 212 I N 0.302 120.876 120.570 0.006 0.000 2.685 212 I HA -0.037 4.132 4.170 -0.001 0.000 0.251 212 I C 1.978 178.100 176.117 0.008 0.000 1.102 212 I CA 1.381 62.685 61.300 0.007 0.000 1.442 212 I CB -1.258 36.746 38.000 0.006 0.000 1.194 212 I HN 0.413 nan 8.210 nan 0.000 0.448 213 T N -1.407 113.152 114.554 0.008 0.000 3.065 213 T HA 0.191 4.541 4.350 -0.001 0.000 0.252 213 T C 0.558 175.265 174.700 0.011 0.000 1.099 213 T CA 0.134 62.240 62.100 0.010 0.000 1.063 213 T CB -0.014 68.860 68.868 0.011 0.000 0.948 213 T HN 0.082 nan 8.240 nan 0.000 0.506 214 L N 1.459 122.688 121.223 0.010 0.000 2.381 214 L HA 0.593 4.933 4.340 -0.001 0.000 0.274 214 L C -1.336 175.540 176.870 0.011 0.000 0.988 214 L CA -0.460 54.386 54.840 0.011 0.000 0.824 214 L CB 2.286 44.352 42.059 0.011 0.000 1.263 214 L HN -0.015 nan 8.230 nan 0.000 0.410 215 T N 3.319 117.881 114.554 0.012 0.000 2.779 215 T HA 0.394 4.744 4.350 -0.001 0.000 0.280 215 T C -0.832 173.875 174.700 0.012 0.000 0.987 215 T CA -0.504 61.602 62.100 0.011 0.000 0.966 215 T CB 1.294 70.169 68.868 0.012 0.000 0.933 215 T HN 0.521 nan 8.240 nan 0.000 0.442 216 E N 2.066 122.272 120.200 0.011 0.000 2.175 216 E HA 0.591 4.940 4.350 -0.001 0.000 0.278 216 E C -0.150 176.457 176.600 0.011 0.000 0.969 216 E CA -0.805 55.601 56.400 0.011 0.000 0.796 216 E CB 1.695 31.400 29.700 0.009 0.000 1.104 216 E HN 0.480 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.307 62.300 0.011 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556