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 2c1p_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRPGTSVKLS cKASGYSFTN YWMNWLRQRP GQGLDWIGMI DATA SEQUENCE PSDSETRLNQ KFKDKATLTV DRSSSTAYIQ PTSEDSAVYY cARDDYDGXA DATA SEQUENCE FWGQGTLVTV SAAKTTPPSV YPLAPGSAAQ TNSMVTLGcL VKGYFPAPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PRD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.060 176.094 -0.057 0.000 1.182 2 V CA 0.000 62.200 62.300 -0.166 0.000 1.235 2 V CB 0.000 31.396 31.823 -0.712 0.000 1.184 3 Q N 2.638 122.418 119.800 -0.033 0.000 2.468 3 Q HA 0.650 4.990 4.340 -0.000 0.000 0.263 3 Q C -2.642 173.371 176.000 0.022 0.000 0.979 3 Q CA -0.736 55.081 55.803 0.023 0.000 0.932 3 Q CB 2.172 30.917 28.738 0.012 0.000 1.462 3 Q HN 0.639 nan 8.270 nan 0.000 0.403 4 L N 3.177 124.432 121.223 0.053 0.000 2.316 4 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 4 L C -0.642 176.239 176.870 0.019 0.000 1.006 4 L CA -0.269 54.587 54.840 0.026 0.000 0.836 4 L CB 1.573 43.653 42.059 0.035 0.000 1.221 4 L HN 0.546 nan 8.230 nan 0.000 0.418 5 Q N 2.865 122.656 119.800 -0.016 0.000 2.368 5 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 5 Q C -0.953 175.043 176.000 -0.007 0.000 0.980 5 Q CA -0.094 55.706 55.803 -0.006 0.000 0.887 5 Q CB 0.970 29.694 28.738 -0.024 0.000 1.221 5 Q HN 0.520 nan 8.270 nan 0.000 0.458 6 Q N 1.212 121.029 119.800 0.027 0.000 2.214 6 Q HA 0.477 4.816 4.340 -0.000 0.000 0.251 6 Q C -0.202 175.827 176.000 0.048 0.000 0.936 6 Q CA -0.701 55.132 55.803 0.049 0.000 0.894 6 Q CB 1.388 30.178 28.738 0.085 0.000 1.252 6 Q HN 0.827 nan 8.270 nan 0.000 0.448 7 S N 0.215 115.949 115.700 0.056 0.000 2.576 7 S HA 0.260 4.730 4.470 -0.000 0.000 0.272 7 S C 0.591 175.218 174.600 0.046 0.000 1.352 7 S CA -0.526 57.701 58.200 0.045 0.000 1.021 7 S CB 0.467 63.697 63.200 0.050 0.000 0.887 7 S HN 0.714 nan 8.310 nan 0.000 0.542 8 G N 0.188 109.009 108.800 0.036 0.000 2.684 8 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 8 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 8 G C 0.348 175.270 174.900 0.036 0.000 1.219 8 G CA -0.493 44.627 45.100 0.033 0.000 0.901 8 G HN 1.307 nan 8.290 nan 0.000 0.548 9 A N -0.099 122.742 122.820 0.035 0.000 2.555 9 A HA 0.396 4.716 4.320 -0.000 0.000 0.233 9 A C 0.353 177.962 177.584 0.041 0.000 1.060 9 A CA 0.458 52.519 52.037 0.041 0.000 0.759 9 A CB 0.163 19.183 19.000 0.034 0.000 0.995 9 A HN 0.531 nan 8.150 nan 0.000 0.506 10 E N 0.957 121.187 120.200 0.051 0.000 2.234 10 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 10 E C -1.317 175.326 176.600 0.072 0.000 0.877 10 E CA -0.633 55.796 56.400 0.048 0.000 0.758 10 E CB 1.988 31.705 29.700 0.027 0.000 1.170 10 E HN 0.536 nan 8.360 nan 0.000 0.415 11 L N 4.054 125.324 121.223 0.079 0.000 2.276 11 L HA 0.435 4.775 4.340 -0.000 0.000 0.286 11 L C -1.229 175.696 176.870 0.092 0.000 1.024 11 L CA -0.581 54.331 54.840 0.120 0.000 0.826 11 L CB 0.962 43.108 42.059 0.145 0.000 1.211 11 L HN 0.200 nan 8.230 nan 0.000 0.422 12 V N 5.586 125.553 119.914 0.089 0.000 2.513 12 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 12 V C 0.130 176.250 176.094 0.043 0.000 1.035 12 V CA -0.965 61.366 62.300 0.051 0.000 0.889 12 V CB 2.014 33.857 31.823 0.033 0.000 0.988 12 V HN 0.651 nan 8.190 nan 0.000 0.440 13 R N 4.559 125.072 120.500 0.020 0.000 2.254 13 R HA 0.373 4.713 4.340 -0.000 0.000 0.318 13 R C -2.570 173.727 176.300 -0.004 0.000 1.031 13 R CA -2.469 53.631 56.100 0.001 0.000 0.905 13 R CB 1.038 31.335 30.300 -0.004 0.000 1.050 13 R HN 0.450 nan 8.270 nan 0.000 0.456 14 P HA -0.139 nan 4.420 nan 0.000 0.263 14 P C 0.738 178.031 177.300 -0.012 0.000 1.168 14 P CA 1.059 64.153 63.100 -0.010 0.000 0.759 14 P CB 0.519 32.208 31.700 -0.019 0.000 0.782 15 G N 2.120 110.914 108.800 -0.010 0.000 2.336 15 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 15 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 15 G C 0.260 175.152 174.900 -0.014 0.000 1.053 15 G CA 0.358 45.451 45.100 -0.012 0.000 0.625 15 G HN 0.919 nan 8.290 nan 0.000 0.511 16 T N 0.848 115.394 114.554 -0.013 0.000 2.728 16 T HA 0.633 4.983 4.350 -0.000 0.000 0.296 16 T C 0.720 175.407 174.700 -0.022 0.000 0.940 16 T CA 0.690 62.781 62.100 -0.016 0.000 1.013 16 T CB 1.320 70.181 68.868 -0.012 0.000 0.912 16 T HN 1.663 nan 8.240 nan 0.000 0.484 17 S N 2.998 118.680 115.700 -0.030 0.000 2.559 17 S HA 0.315 4.785 4.470 -0.000 0.000 0.282 17 S C 0.214 174.783 174.600 -0.050 0.000 1.336 17 S CA -0.747 57.427 58.200 -0.044 0.000 1.037 17 S CB 0.774 63.944 63.200 -0.049 0.000 0.853 17 S HN 1.132 nan 8.310 nan 0.000 0.523 18 V N 1.421 121.290 119.914 -0.074 0.000 2.962 18 V HA 0.782 4.902 4.120 -0.000 0.000 0.313 18 V C -1.010 175.014 176.094 -0.116 0.000 1.099 18 V CA -0.995 61.256 62.300 -0.082 0.000 0.971 18 V CB 2.171 33.939 31.823 -0.091 0.000 1.028 18 V HN 1.129 nan 8.190 nan 0.000 0.430 19 K N 5.331 125.675 120.400 -0.093 0.000 2.578 19 K HA 0.623 4.943 4.320 -0.000 0.000 0.250 19 K C -1.775 174.798 176.600 -0.044 0.000 0.955 19 K CA -0.609 55.625 56.287 -0.088 0.000 0.825 19 K CB 1.459 33.928 32.500 -0.052 0.000 1.151 19 K HN 0.720 nan 8.250 nan 0.000 0.432 20 L N 2.621 123.779 121.223 -0.109 0.000 2.334 20 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 20 L C 0.214 177.115 176.870 0.053 0.000 1.036 20 L CA -0.877 53.937 54.840 -0.043 0.000 0.807 20 L CB 1.764 43.755 42.059 -0.114 0.000 1.231 20 L HN 0.708 nan 8.230 nan 0.000 0.438 21 S N 0.475 116.229 115.700 0.089 0.000 2.648 21 S HA 0.666 5.136 4.470 -0.000 0.000 0.305 21 S C -0.828 173.822 174.600 0.083 0.000 1.094 21 S CA -0.757 57.411 58.200 -0.054 0.000 0.983 21 S CB 2.033 65.127 63.200 -0.176 0.000 1.101 21 S HN 0.756 nan 8.310 nan 0.000 0.514 22 c N 2.352 120.935 118.600 -0.028 0.000 2.522 22 c HA 0.702 5.272 4.570 -0.000 0.000 0.344 22 c C -0.816 173.186 174.090 -0.147 0.000 1.104 22 c CA -0.539 55.761 56.329 -0.048 0.000 1.317 22 c CB 0.062 42.498 42.510 -0.123 0.000 1.896 22 c HN 1.094 nan 8.230 nan 0.000 0.443 23 K N 4.291 124.605 120.400 -0.142 0.000 2.248 23 K HA 0.736 5.056 4.320 -0.000 0.000 0.281 23 K C -0.072 176.415 176.600 -0.187 0.000 1.054 23 K CA 0.135 56.303 56.287 -0.199 0.000 0.903 23 K CB 1.118 33.528 32.500 -0.150 0.000 1.077 23 K HN 0.869 nan 8.250 nan 0.000 0.474 24 A N 3.197 125.835 122.820 -0.304 0.000 2.312 24 A HA 0.695 5.015 4.320 -0.000 0.000 0.326 24 A C -0.960 176.415 177.584 -0.349 0.000 1.172 24 A CA -0.390 51.493 52.037 -0.256 0.000 0.821 24 A CB 0.741 19.627 19.000 -0.191 0.000 1.166 24 A HN 0.866 nan 8.150 nan 0.000 0.493 25 S N 0.190 115.720 115.700 -0.284 0.000 2.535 25 S HA 0.680 5.150 4.470 -0.000 0.000 0.272 25 S C 0.203 174.689 174.600 -0.190 0.000 1.149 25 S CA 0.195 58.243 58.200 -0.254 0.000 0.888 25 S CB 1.081 64.187 63.200 -0.156 0.000 1.110 25 S HN 2.634 nan 8.310 nan 0.000 0.463 26 G N 0.474 109.175 108.800 -0.166 0.000 2.179 26 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 26 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 26 G C -0.335 174.571 174.900 0.009 0.000 0.990 26 G CA 0.698 45.756 45.100 -0.069 0.000 0.646 26 G HN 2.202 nan 8.290 nan 0.000 0.517 27 Y N -1.608 118.644 120.300 -0.079 0.000 2.725 27 Y HA 0.773 5.323 4.550 -0.000 0.000 0.333 27 Y C -0.115 175.831 175.900 0.077 0.000 1.242 27 Y CA -0.970 57.111 58.100 -0.032 0.000 1.059 27 Y CB 0.744 39.111 38.460 -0.154 0.000 1.306 27 Y HN 0.511 nan 8.280 nan 0.000 0.454 28 S N 2.156 118.086 115.700 0.384 0.000 2.437 28 S HA 0.094 4.564 4.470 -0.000 0.000 0.304 28 S C 0.686 175.510 174.600 0.373 0.000 1.167 28 S CA -0.422 57.940 58.200 0.270 0.000 1.106 28 S CB -0.808 62.542 63.200 0.250 0.000 1.099 28 S HN 0.641 nan 8.310 nan 0.000 0.524 29 F N 5.002 124.881 119.950 -0.119 0.000 2.120 29 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 29 F C 2.455 178.330 175.800 0.126 0.000 1.095 29 F CA 2.324 60.282 58.000 -0.069 0.000 1.249 29 F CB -0.824 38.066 39.000 -0.182 0.000 0.995 29 F HN 0.670 nan 8.300 nan 0.000 0.480 30 T N -2.815 111.701 114.554 -0.064 0.000 3.194 30 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 30 T C 1.127 175.713 174.700 -0.191 0.000 1.132 30 T CA 0.612 62.578 62.100 -0.222 0.000 1.028 30 T CB -0.641 68.158 68.868 -0.115 0.000 0.976 30 T HN 0.188 nan 8.240 nan 0.000 0.535 31 N N 0.097 118.736 118.700 -0.101 0.000 2.299 31 N HA 0.254 4.994 4.740 -0.000 0.000 0.187 31 N C -0.998 174.099 175.510 -0.687 0.000 1.099 31 N CA 0.073 52.915 53.050 -0.346 0.000 0.867 31 N CB 0.305 38.581 38.487 -0.351 0.000 0.974 31 N HN 0.513 nan 8.380 nan 0.000 0.477 32 Y N -2.020 118.226 120.300 -0.090 0.000 2.581 32 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 32 Y C -0.829 174.995 175.900 -0.126 0.000 1.036 32 Y CA -1.525 56.517 58.100 -0.098 0.000 1.042 32 Y CB 0.561 38.939 38.460 -0.136 0.000 1.289 32 Y HN -0.129 nan 8.280 nan 0.000 0.471 33 W N 2.538 123.878 121.300 0.067 0.000 2.238 33 W HA 0.471 5.131 4.660 -0.000 0.000 0.321 33 W C -0.079 176.446 176.519 0.010 0.000 1.293 33 W CA -0.236 57.127 57.345 0.030 0.000 1.204 33 W CB 0.722 30.215 29.460 0.055 0.000 1.167 33 W HN 0.244 nan 8.180 nan 0.000 0.553 34 M N 4.947 124.693 119.600 0.244 0.000 2.149 34 M HA 0.306 4.785 4.480 -0.000 0.000 0.342 34 M C -0.678 175.653 176.300 0.053 0.000 1.068 34 M CA -0.257 55.092 55.300 0.081 0.000 0.991 34 M CB 0.218 32.851 32.600 0.055 0.000 1.596 34 M HN 0.304 nan 8.290 nan 0.000 0.439 35 N N 3.539 122.184 118.700 -0.091 0.000 2.508 35 N HA 0.383 5.123 4.740 -0.000 0.000 0.285 35 N C -1.669 173.600 175.510 -0.402 0.000 1.144 35 N CA 0.003 52.994 53.050 -0.098 0.000 0.978 35 N CB 1.040 39.529 38.487 0.004 0.000 1.180 35 N HN 0.653 nan 8.380 nan 0.000 0.484 36 W N 1.346 122.488 121.300 -0.264 0.000 2.739 36 W HA 0.481 5.141 4.660 0.000 0.000 0.331 36 W C -0.662 175.661 176.519 -0.328 0.000 1.049 36 W CA -0.561 56.636 57.345 -0.246 0.000 1.234 36 W CB 1.143 30.471 29.460 -0.220 0.000 1.404 36 W HN 0.040 nan 8.180 nan 0.000 0.477 37 L N 2.941 124.193 121.223 0.048 0.000 2.333 37 L HA 0.647 4.987 4.340 -0.000 0.000 0.263 37 L C -0.308 176.630 176.870 0.113 0.000 1.014 37 L CA -1.354 53.517 54.840 0.052 0.000 0.820 37 L CB 1.980 44.109 42.059 0.118 0.000 1.352 37 L HN 0.498 nan 8.230 nan 0.000 0.421 38 R N 1.232 121.739 120.500 0.010 0.000 2.686 38 R HA 0.508 4.848 4.340 -0.000 0.000 0.283 38 R C -1.266 175.029 176.300 -0.009 0.000 0.978 38 R CA -0.508 55.473 56.100 -0.198 0.000 0.897 38 R CB 2.280 32.378 30.300 -0.337 0.000 1.192 38 R HN 0.766 nan 8.270 nan 0.000 0.457 39 Q N 3.940 123.704 119.800 -0.060 0.000 2.414 39 Q HA 0.301 4.641 4.340 -0.000 0.000 0.256 39 Q C -1.042 174.956 176.000 -0.004 0.000 0.974 39 Q CA -0.614 55.228 55.803 0.065 0.000 0.723 39 Q CB 1.232 30.106 28.738 0.226 0.000 1.281 39 Q HN 0.533 nan 8.270 nan 0.000 0.470 40 R N 2.967 123.476 120.500 0.015 0.000 2.738 40 R HA 0.218 4.558 4.340 -0.000 0.000 0.268 40 R C -2.246 174.083 176.300 0.048 0.000 1.062 40 R CA -1.447 54.668 56.100 0.025 0.000 1.158 40 R CB 0.083 30.411 30.300 0.046 0.000 1.046 40 R HN 0.442 nan 8.270 nan 0.000 0.493 41 P HA -0.046 nan 4.420 nan 0.000 0.260 41 P C 0.332 177.670 177.300 0.064 0.000 1.185 41 P CA 1.096 64.237 63.100 0.068 0.000 0.763 41 P CB 0.504 32.252 31.700 0.082 0.000 0.776 42 G N 1.553 110.392 108.800 0.064 0.000 2.189 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 42 G C 0.351 175.283 174.900 0.052 0.000 0.975 42 G CA -0.077 45.057 45.100 0.057 0.000 0.644 42 G HN 0.515 nan 8.290 nan 0.000 0.537 43 Q N -0.010 119.825 119.800 0.058 0.000 2.199 43 Q HA 0.622 4.962 4.340 -0.000 0.000 0.205 43 Q C 1.168 177.206 176.000 0.064 0.000 1.001 43 Q CA 0.067 55.905 55.803 0.058 0.000 1.019 43 Q CB 0.587 29.362 28.738 0.063 0.000 1.132 43 Q HN 0.391 nan 8.270 nan 0.000 0.530 44 G N -0.326 108.515 108.800 0.069 0.000 2.630 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.223 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.223 44 G C -0.709 174.255 174.900 0.107 0.000 1.434 44 G CA -0.608 44.537 45.100 0.074 0.000 1.057 44 G HN 0.309 nan 8.290 nan 0.000 0.570 45 L N 0.533 121.831 121.223 0.125 0.000 2.317 45 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 45 L C -0.999 175.990 176.870 0.198 0.000 1.024 45 L CA -0.772 54.176 54.840 0.180 0.000 0.810 45 L CB 1.975 44.163 42.059 0.215 0.000 1.240 45 L HN 0.332 nan 8.230 nan 0.000 0.427 46 D N 1.494 122.023 120.400 0.214 0.000 2.375 46 D HA 0.153 4.792 4.640 -0.000 0.000 0.247 46 D C -1.241 175.199 176.300 0.232 0.000 1.061 46 D CA -0.338 53.817 54.000 0.258 0.000 0.834 46 D CB 2.372 43.369 40.800 0.328 0.000 1.247 46 D HN 0.363 nan 8.370 nan 0.000 0.489 47 W N 3.770 125.125 121.300 0.091 0.000 2.335 47 W HA 0.291 4.951 4.660 -0.000 0.000 0.306 47 W C 0.446 176.932 176.519 -0.056 0.000 1.216 47 W CA -0.452 56.907 57.345 0.023 0.000 1.237 47 W CB 0.399 29.882 29.460 0.039 0.000 1.243 47 W HN 0.417 nan 8.180 nan 0.000 0.493 48 I N 4.863 124.984 120.570 -0.749 0.000 2.339 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.245 48 I C 1.493 176.987 176.117 -1.038 0.000 1.096 48 I CA 1.182 61.896 61.300 -0.978 0.000 1.408 48 I CB -0.556 36.951 38.000 -0.821 0.000 1.092 48 I HN 0.591 nan 8.210 nan 0.000 0.423 49 G N 0.719 108.542 108.800 -1.628 0.000 2.327 49 G HA2 0.426 4.386 3.960 -0.000 0.000 0.291 49 G HA3 0.426 4.386 3.960 -0.000 0.000 0.291 49 G C -1.260 173.207 174.900 -0.721 0.000 1.290 49 G CA -0.365 43.791 45.100 -1.573 0.000 0.857 49 G HN 0.105 nan 8.290 nan 0.000 0.520 50 M N -0.984 118.562 119.600 -0.090 0.000 2.622 50 M HA 0.900 5.380 4.480 -0.000 0.000 0.276 50 M C -0.995 175.561 176.300 0.425 0.000 1.265 50 M CA -0.951 54.503 55.300 0.257 0.000 0.850 50 M CB 2.471 35.304 32.600 0.389 0.000 1.720 50 M HN 1.048 nan 8.290 nan 0.000 0.465 51 I N 0.030 120.917 120.570 0.528 0.000 3.939 51 I HA 0.686 4.856 4.170 -0.000 0.000 0.268 51 I C -2.446 173.788 176.117 0.196 0.000 1.087 51 I CA -1.441 60.112 61.300 0.423 0.000 1.350 51 I CB 2.681 40.836 38.000 0.258 0.000 1.285 51 I HN 0.714 nan 8.210 nan 0.000 0.417 52 P HA 0.125 nan 4.420 nan 0.000 0.373 52 P C 0.966 178.099 177.300 -0.278 0.000 1.219 52 P CA 0.589 63.445 63.100 -0.407 0.000 1.291 52 P CB 0.786 31.892 31.700 -0.990 0.000 1.527 53 S N 1.680 117.202 115.700 -0.297 0.000 2.383 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 53 S C 1.112 175.630 174.600 -0.137 0.000 1.026 53 S CA 1.820 59.902 58.200 -0.196 0.000 0.981 53 S CB -1.137 61.936 63.200 -0.212 0.000 0.818 53 S HN 0.125 nan 8.310 nan 0.000 0.472 54 D N -1.525 118.781 120.400 -0.157 0.000 2.556 54 D HA 0.334 4.974 4.640 -0.000 0.000 0.237 54 D C 0.283 176.542 176.300 -0.068 0.000 1.296 54 D CA 0.251 54.195 54.000 -0.094 0.000 0.807 54 D CB -0.194 40.554 40.800 -0.087 0.000 1.084 54 D HN 0.167 nan 8.370 nan 0.000 0.510 55 S N -0.625 115.026 115.700 -0.081 0.000 3.476 55 S HA -0.255 4.215 4.470 -0.000 0.000 0.309 55 S C 0.282 174.885 174.600 0.005 0.000 1.222 55 S CA 0.889 59.075 58.200 -0.023 0.000 0.922 55 S CB -1.406 61.803 63.200 0.014 0.000 1.023 55 S HN 0.567 nan 8.310 nan 0.000 0.591 56 E N 2.304 122.482 120.200 -0.037 0.000 2.414 56 E HA 0.396 4.745 4.350 -0.000 0.000 0.263 56 E C 0.461 177.187 176.600 0.210 0.000 1.000 56 E CA 0.865 57.303 56.400 0.063 0.000 0.914 56 E CB 0.580 30.298 29.700 0.029 0.000 0.948 56 E HN 0.445 nan 8.360 nan 0.000 0.444 57 T N 2.461 117.171 114.554 0.260 0.000 2.900 57 T HA 0.702 5.052 4.350 -0.000 0.000 0.295 57 T C -0.671 174.191 174.700 0.269 0.000 1.044 57 T CA -1.192 61.094 62.100 0.310 0.000 0.995 57 T CB 1.225 70.202 68.868 0.182 0.000 1.072 57 T HN 0.262 nan 8.240 nan 0.000 0.473 58 R N 2.792 123.444 120.500 0.254 0.000 2.473 58 R HA 0.506 4.846 4.340 -0.000 0.000 0.303 58 R C -1.055 175.357 176.300 0.186 0.000 1.002 58 R CA -0.579 55.636 56.100 0.192 0.000 0.884 58 R CB 1.641 32.014 30.300 0.121 0.000 1.173 58 R HN 0.698 nan 8.270 nan 0.000 0.464 59 L N 1.661 122.970 121.223 0.143 0.000 2.330 59 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 59 L C 0.605 177.598 176.870 0.205 0.000 1.013 59 L CA -1.107 53.773 54.840 0.065 0.000 0.816 59 L CB 1.592 43.680 42.059 0.049 0.000 1.287 59 L HN 0.420 nan 8.230 nan 0.000 0.435 60 N N 1.475 120.292 118.700 0.195 0.000 2.452 60 N HA -0.057 4.683 4.740 -0.000 0.000 0.266 60 N C 0.573 176.249 175.510 0.277 0.000 1.175 60 N CA 0.276 53.559 53.050 0.389 0.000 0.945 60 N CB 1.436 40.217 38.487 0.489 0.000 1.063 60 N HN 0.556 nan 8.380 nan 0.000 0.472 61 Q N 3.390 123.314 119.800 0.206 0.000 2.217 61 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 61 Q C 1.054 177.107 176.000 0.088 0.000 0.988 61 Q CA 1.645 57.525 55.803 0.127 0.000 0.878 61 Q CB 0.169 28.962 28.738 0.092 0.000 0.909 61 Q HN 0.512 nan 8.270 nan 0.000 0.424 62 K N -0.853 119.600 120.400 0.089 0.000 2.152 62 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 62 K C 0.979 177.408 176.600 -0.285 0.000 1.048 62 K CA 1.050 57.272 56.287 -0.108 0.000 0.933 62 K CB -0.135 32.270 32.500 -0.157 0.000 0.721 62 K HN 0.301 nan 8.250 nan 0.000 0.447 63 F N 0.716 120.685 119.950 0.031 0.000 2.639 63 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 63 F C 1.890 177.688 175.800 -0.003 0.000 1.097 63 F CA -0.393 57.612 58.000 0.010 0.000 1.294 63 F CB 0.158 39.152 39.000 -0.009 0.000 1.027 63 F HN -0.114 nan 8.300 nan 0.000 0.550 64 K N 0.709 121.186 120.400 0.129 0.000 2.059 64 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 64 K C 0.365 176.999 176.600 0.056 0.000 1.050 64 K CA 1.979 58.316 56.287 0.084 0.000 0.927 64 K CB -0.040 32.497 32.500 0.061 0.000 0.714 64 K HN 0.135 nan 8.250 nan 0.000 0.447 65 D N -0.344 120.079 120.400 0.037 0.000 2.491 65 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 65 D C 0.640 176.954 176.300 0.024 0.000 1.183 65 D CA 0.253 54.265 54.000 0.021 0.000 0.827 65 D CB 0.964 41.767 40.800 0.005 0.000 0.989 65 D HN 0.230 nan 8.370 nan 0.000 0.494 66 K N -0.270 120.165 120.400 0.058 0.000 2.493 66 K HA 0.305 4.625 4.320 -0.000 0.000 0.201 66 K C 0.039 176.676 176.600 0.062 0.000 1.355 66 K CA 0.068 56.400 56.287 0.075 0.000 0.953 66 K CB 1.324 33.905 32.500 0.136 0.000 1.316 66 K HN 0.027 nan 8.250 nan 0.000 0.522 67 A N 0.556 123.415 122.820 0.064 0.000 2.401 67 A HA 0.645 4.965 4.320 -0.000 0.000 0.310 67 A C -1.087 176.460 177.584 -0.062 0.000 1.075 67 A CA -0.489 51.527 52.037 -0.035 0.000 0.746 67 A CB 1.882 20.835 19.000 -0.078 0.000 1.277 67 A HN 0.040 nan 8.150 nan 0.000 0.425 68 T N 2.496 116.981 114.554 -0.115 0.000 2.841 68 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 68 T C -0.629 173.991 174.700 -0.133 0.000 0.991 68 T CA -0.219 61.827 62.100 -0.090 0.000 0.966 68 T CB 0.586 69.412 68.868 -0.070 0.000 0.962 68 T HN 0.467 nan 8.240 nan 0.000 0.438 69 L N 3.990 125.166 121.223 -0.079 0.000 2.317 69 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 69 L C 0.618 177.515 176.870 0.044 0.000 1.024 69 L CA -0.802 54.009 54.840 -0.049 0.000 0.810 69 L CB 1.480 43.554 42.059 0.025 0.000 1.240 69 L HN 0.765 nan 8.230 nan 0.000 0.427 70 T N -0.316 114.302 114.554 0.108 0.000 2.812 70 T HA 0.823 5.173 4.350 -0.000 0.000 0.294 70 T C -0.709 174.166 174.700 0.292 0.000 1.159 70 T CA -0.749 61.438 62.100 0.145 0.000 1.008 70 T CB 2.327 71.237 68.868 0.069 0.000 1.289 70 T HN 0.243 nan 8.240 nan 0.000 0.514 71 V N 0.383 120.467 119.914 0.284 0.000 3.120 71 V HA 0.650 4.770 4.120 -0.000 0.000 0.303 71 V C -1.716 174.581 176.094 0.338 0.000 1.238 71 V CA -0.856 61.679 62.300 0.393 0.000 1.008 71 V CB 2.320 34.333 31.823 0.317 0.000 1.064 71 V HN 1.163 nan 8.190 nan 0.000 0.434 72 D N 1.184 121.823 120.400 0.398 0.000 2.446 72 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 72 D C 1.036 177.479 176.300 0.237 0.000 1.137 72 D CA -0.443 53.717 54.000 0.266 0.000 0.890 72 D CB 1.063 42.023 40.800 0.266 0.000 1.071 72 D HN 0.392 nan 8.370 nan 0.000 0.528 73 R N 1.222 121.872 120.500 0.250 0.000 2.139 73 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 73 R C 1.741 178.110 176.300 0.116 0.000 1.145 73 R CA 1.343 57.603 56.100 0.267 0.000 0.976 73 R CB -0.078 30.330 30.300 0.179 0.000 0.866 73 R HN 0.344 nan 8.270 nan 0.000 0.449 74 S N 0.613 116.356 115.700 0.072 0.000 2.369 74 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 74 S C 1.847 176.434 174.600 -0.022 0.000 1.043 74 S CA 1.998 60.213 58.200 0.025 0.000 1.074 74 S CB -0.211 63.005 63.200 0.027 0.000 0.962 74 S HN 0.532 nan 8.310 nan 0.000 0.433 75 S N 0.924 116.601 115.700 -0.038 0.000 2.597 75 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 75 S C 0.608 175.042 174.600 -0.277 0.000 0.955 75 S CA 0.402 58.538 58.200 -0.107 0.000 0.933 75 S CB -0.327 62.844 63.200 -0.049 0.000 0.788 75 S HN 0.806 nan 8.310 nan 0.000 0.488 76 S N 0.497 115.968 115.700 -0.381 0.000 3.447 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.371 76 S C 0.124 173.909 174.600 -1.358 0.000 0.951 76 S CA 0.649 58.152 58.200 -1.162 0.000 1.269 76 S CB -2.916 59.713 63.200 -0.951 0.000 0.919 76 S HN 1.444 nan 8.310 nan 0.000 0.516 77 T N -1.998 112.139 114.554 -0.695 0.000 2.886 77 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 77 T C -0.199 174.419 174.700 -0.138 0.000 1.012 77 T CA -0.355 61.481 62.100 -0.440 0.000 0.982 77 T CB 1.750 70.379 68.868 -0.399 0.000 1.018 77 T HN 1.602 nan 8.240 nan 0.000 0.451 78 A N 2.495 125.310 122.820 -0.009 0.000 2.295 78 A HA 0.828 5.148 4.320 -0.000 0.000 0.318 78 A C -1.329 176.295 177.584 0.067 0.000 1.134 78 A CA -0.821 51.381 52.037 0.274 0.000 0.827 78 A CB 0.461 19.745 19.000 0.475 0.000 1.136 78 A HN 0.846 nan 8.150 nan 0.000 0.493 79 Y N -0.513 119.970 120.300 0.305 0.000 2.545 79 Y HA 0.667 5.217 4.550 -0.000 0.000 0.348 79 Y C -0.320 175.378 175.900 -0.337 0.000 1.002 79 Y CA -0.670 57.454 58.100 0.039 0.000 1.039 79 Y CB 2.219 40.671 38.460 -0.013 0.000 1.271 79 Y HN 0.655 nan 8.280 nan 0.000 0.467 80 I N 2.355 122.619 120.570 -0.510 0.000 2.534 80 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 80 I C -1.447 174.404 176.117 -0.444 0.000 1.077 80 I CA -0.408 60.430 61.300 -0.770 0.000 1.051 80 I CB 1.627 38.689 38.000 -1.563 0.000 1.234 80 I HN 0.748 nan 8.210 nan 0.000 0.425 81 Q N 8.567 128.186 119.800 -0.302 0.000 2.297 81 Q HA 0.810 5.150 4.340 -0.000 0.000 0.268 81 Q C -2.840 173.043 176.000 -0.196 0.000 1.045 81 Q CA -1.685 53.990 55.803 -0.213 0.000 0.861 81 Q CB 2.947 31.602 28.738 -0.140 0.000 1.344 81 Q HN 0.406 nan 8.270 nan 0.000 0.452 82 P HA 0.181 nan 4.420 nan 0.000 0.404 82 P C -2.093 175.217 177.300 0.017 0.000 1.449 82 P CA -0.344 62.764 63.100 0.013 0.000 1.458 82 P CB 2.255 33.959 31.700 0.006 0.000 3.086 83 T N -2.751 111.822 114.554 0.031 0.000 2.887 83 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 83 T C 1.218 175.940 174.700 0.037 0.000 1.087 83 T CA 0.036 62.150 62.100 0.023 0.000 1.009 83 T CB 1.072 69.948 68.868 0.015 0.000 1.203 83 T HN 0.250 nan 8.240 nan 0.000 0.518 84 S N 0.155 115.869 115.700 0.023 0.000 2.419 84 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 84 S C 1.409 176.037 174.600 0.046 0.000 1.019 84 S CA 0.967 59.184 58.200 0.029 0.000 0.982 84 S CB -0.707 62.494 63.200 0.002 0.000 0.789 84 S HN 0.737 nan 8.310 nan 0.000 0.490 85 E N 1.659 121.883 120.200 0.041 0.000 2.333 85 E HA -0.071 4.278 4.350 -0.000 0.000 0.198 85 E C 0.757 177.409 176.600 0.087 0.000 1.007 85 E CA 0.830 57.259 56.400 0.048 0.000 0.845 85 E CB -0.343 29.374 29.700 0.029 0.000 0.766 85 E HN 0.701 nan 8.360 nan 0.000 0.507 86 D N 0.356 120.824 120.400 0.114 0.000 2.349 86 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 86 D C -0.053 176.389 176.300 0.237 0.000 1.063 86 D CA 0.093 54.211 54.000 0.197 0.000 0.847 86 D CB 0.331 41.246 40.800 0.190 0.000 0.933 86 D HN -0.135 nan 8.370 nan 0.000 0.513 87 S N 0.786 116.582 115.700 0.159 0.000 2.516 87 S HA 0.484 4.953 4.470 -0.000 0.000 0.282 87 S C 0.329 175.005 174.600 0.127 0.000 1.286 87 S CA -0.239 58.058 58.200 0.161 0.000 1.066 87 S CB 1.143 64.415 63.200 0.121 0.000 0.884 87 S HN 0.390 nan 8.310 nan 0.000 0.491 88 A N 2.968 125.866 122.820 0.131 0.000 2.415 88 A HA 0.524 4.844 4.320 -0.000 0.000 0.294 88 A C -1.470 176.080 177.584 -0.057 0.000 1.019 88 A CA -0.769 51.251 52.037 -0.028 0.000 0.603 88 A CB 0.412 19.285 19.000 -0.211 0.000 1.382 88 A HN 0.531 nan 8.150 nan 0.000 0.483 89 V N 1.036 120.855 119.914 -0.159 0.000 2.407 89 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 89 V C -1.074 174.766 176.094 -0.423 0.000 1.037 89 V CA -0.052 62.127 62.300 -0.202 0.000 0.900 89 V CB 0.585 32.276 31.823 -0.220 0.000 0.983 89 V HN 0.640 nan 8.190 nan 0.000 0.459 90 Y N 4.322 124.481 120.300 -0.235 0.000 2.341 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 90 Y C -0.331 175.462 175.900 -0.178 0.000 1.014 90 Y CA -0.541 57.499 58.100 -0.100 0.000 1.111 90 Y CB 1.296 39.794 38.460 0.062 0.000 1.194 90 Y HN 0.529 nan 8.280 nan 0.000 0.462 91 Y N 1.540 122.002 120.300 0.269 0.000 2.468 91 Y HA 0.594 5.144 4.550 -0.000 0.000 0.342 91 Y C -0.028 175.729 175.900 -0.238 0.000 1.021 91 Y CA -1.477 56.670 58.100 0.079 0.000 1.079 91 Y CB 1.470 40.004 38.460 0.123 0.000 1.226 91 Y HN 0.697 nan 8.280 nan 0.000 0.460 92 c N 0.741 119.114 118.600 -0.378 0.000 2.493 92 c HA 1.050 5.620 4.570 -0.000 0.000 0.326 92 c C -0.226 173.494 174.090 -0.617 0.000 1.200 92 c CA -0.801 54.952 56.329 -0.959 0.000 1.739 92 c CB 0.356 42.032 42.510 -1.391 0.000 2.300 92 c HN 1.113 nan 8.230 nan 0.000 0.500 93 A N 2.683 125.113 122.820 -0.650 0.000 2.597 93 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 93 A C -1.159 176.209 177.584 -0.361 0.000 1.057 93 A CA -0.728 50.960 52.037 -0.581 0.000 0.674 93 A CB 1.048 19.232 19.000 -1.360 0.000 1.278 93 A HN 0.930 nan 8.150 nan 0.000 0.416 94 R N 0.058 120.443 120.500 -0.191 0.000 2.540 94 R HA 0.596 4.936 4.340 -0.000 0.000 0.287 94 R C -1.531 174.724 176.300 -0.075 0.000 0.980 94 R CA -0.404 55.635 56.100 -0.102 0.000 0.966 94 R CB 1.460 31.694 30.300 -0.110 0.000 1.106 94 R HN 0.711 nan 8.270 nan 0.000 0.480 95 D N 1.925 122.289 120.400 -0.059 0.000 2.527 95 D HA 0.152 4.792 4.640 -0.000 0.000 0.242 95 D C -1.738 174.523 176.300 -0.066 0.000 1.285 95 D CA -0.345 53.633 54.000 -0.037 0.000 0.886 95 D CB 0.421 41.222 40.800 0.002 0.000 1.402 95 D HN 0.571 nan 8.370 nan 0.000 0.528 96 D N -1.092 119.234 120.400 -0.124 0.000 2.752 96 D HA 0.168 4.807 4.640 -0.000 0.000 0.313 96 D C 1.127 177.310 176.300 -0.195 0.000 1.225 96 D CA -0.821 53.049 54.000 -0.217 0.000 0.976 96 D CB 0.140 40.689 40.800 -0.418 0.000 1.443 96 D HN 0.084 nan 8.370 nan 0.000 0.515 97 Y N -1.106 119.248 120.300 0.090 0.000 2.114 97 Y HA -0.042 4.508 4.550 -0.000 0.000 0.282 97 Y C 1.204 177.148 175.900 0.073 0.000 1.165 97 Y CA 1.400 59.544 58.100 0.073 0.000 1.148 97 Y CB -1.194 37.318 38.460 0.086 0.000 0.972 97 Y HN 0.201 nan 8.280 nan 0.000 0.504 98 D N 0.965 121.418 120.400 0.090 0.000 2.371 98 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 98 D C 0.991 177.304 176.300 0.022 0.000 1.049 98 D CA 1.374 55.453 54.000 0.133 0.000 0.907 98 D CB 0.019 40.918 40.800 0.164 0.000 0.891 98 D HN 0.613 nan 8.370 nan 0.000 0.531 102 F N 0.959 120.936 119.950 0.045 0.000 2.573 102 F HA 0.715 5.242 4.527 -0.000 0.000 0.316 102 F C -0.739 175.144 175.800 0.138 0.000 1.148 102 F CA -0.488 57.565 58.000 0.088 0.000 0.940 102 F CB 1.639 40.626 39.000 -0.022 0.000 1.214 102 F HN 0.594 nan 8.300 nan 0.000 0.448 103 W N 1.522 122.855 121.300 0.054 0.000 2.627 103 W HA 0.715 5.375 4.660 -0.000 0.000 0.339 103 W C 0.501 177.057 176.519 0.062 0.000 1.058 103 W CA -1.088 56.264 57.345 0.012 0.000 1.223 103 W CB 1.609 31.013 29.460 -0.093 0.000 1.389 103 W HN 0.682 nan 8.180 nan 0.000 0.541 104 G N 1.192 110.146 108.800 0.256 0.000 2.588 104 G HA2 0.194 4.154 3.960 -0.000 0.000 0.278 104 G HA3 0.194 4.154 3.960 -0.000 0.000 0.278 104 G C 0.616 175.711 174.900 0.326 0.000 1.307 104 G CA -0.359 44.866 45.100 0.210 0.000 1.016 104 G HN 0.517 nan 8.290 nan 0.000 0.503 105 Q N -0.428 119.519 119.800 0.245 0.000 2.432 105 Q HA 0.240 4.580 4.340 -0.000 0.000 0.205 105 Q C 0.890 177.083 176.000 0.322 0.000 0.945 105 Q CA 0.935 56.894 55.803 0.261 0.000 0.924 105 Q CB -0.270 28.559 28.738 0.152 0.000 1.016 105 Q HN 1.752 nan 8.270 nan 0.000 0.503 106 G N 1.200 110.151 108.800 0.252 0.000 2.712 106 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 106 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 106 G C -0.522 174.361 174.900 -0.028 0.000 1.321 106 G CA -0.192 44.863 45.100 -0.076 0.000 0.813 106 G HN 0.690 nan 8.290 nan 0.000 0.599 107 T N -1.053 113.482 114.554 -0.032 0.000 2.879 107 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 107 T C -0.184 174.555 174.700 0.065 0.000 0.993 107 T CA -0.543 61.584 62.100 0.044 0.000 0.975 107 T CB 1.660 70.580 68.868 0.087 0.000 0.981 107 T HN 1.764 nan 8.240 nan 0.000 0.439 108 L N 4.594 125.851 121.223 0.057 0.000 2.367 108 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 108 L C -0.796 176.146 176.870 0.120 0.000 1.129 108 L CA 0.065 54.954 54.840 0.082 0.000 0.839 108 L CB 0.757 42.851 42.059 0.060 0.000 1.133 108 L HN 0.661 nan 8.230 nan 0.000 0.453 109 V N 4.545 124.569 119.914 0.183 0.000 2.407 109 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 109 V C -0.131 176.067 176.094 0.173 0.000 1.018 109 V CA -0.490 61.913 62.300 0.170 0.000 0.842 109 V CB 1.684 33.622 31.823 0.192 0.000 0.996 109 V HN 0.846 nan 8.190 nan 0.000 0.426 110 T N 4.601 119.245 114.554 0.149 0.000 2.770 110 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 110 T C -0.250 174.543 174.700 0.156 0.000 0.988 110 T CA -0.339 61.864 62.100 0.172 0.000 0.957 110 T CB 1.465 70.462 68.868 0.214 0.000 0.930 110 T HN 0.313 nan 8.240 nan 0.000 0.443 111 V N 3.592 123.582 119.914 0.127 0.000 2.318 111 V HA 0.678 4.798 4.120 -0.000 0.000 0.271 111 V C 0.187 176.317 176.094 0.061 0.000 1.030 111 V CA -0.317 62.034 62.300 0.085 0.000 0.844 111 V CB 0.843 32.705 31.823 0.064 0.000 1.015 111 V HN 0.900 nan 8.190 nan 0.000 0.460 112 S N 3.091 118.818 115.700 0.044 0.000 2.535 112 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 112 S C 0.542 175.061 174.600 -0.135 0.000 1.149 112 S CA 0.272 58.435 58.200 -0.062 0.000 0.888 112 S CB 2.069 65.222 63.200 -0.078 0.000 1.110 112 S HN 0.830 nan 8.310 nan 0.000 0.463 113 A N 2.584 125.292 122.820 -0.186 0.000 2.132 113 A HA 0.675 4.995 4.320 -0.000 0.000 0.213 113 A C 1.192 178.619 177.584 -0.262 0.000 1.154 113 A CA 0.750 52.688 52.037 -0.166 0.000 0.753 113 A CB -0.765 18.164 19.000 -0.117 0.000 0.826 113 A HN 1.404 nan 8.150 nan 0.000 0.469 114 A N 0.145 122.676 122.820 -0.483 0.000 2.583 114 A HA 0.364 4.684 4.320 -0.000 0.000 0.231 114 A C 0.384 177.682 177.584 -0.478 0.000 1.065 114 A CA 0.502 52.166 52.037 -0.622 0.000 0.760 114 A CB 0.023 18.328 19.000 -1.159 0.000 1.001 114 A HN 0.355 nan 8.150 nan 0.000 0.509 115 K N -0.283 119.999 120.400 -0.197 0.000 2.280 115 K HA 0.531 4.851 4.320 -0.000 0.000 0.234 115 K C -0.146 176.568 176.600 0.189 0.000 1.028 115 K CA -0.300 55.996 56.287 0.015 0.000 0.882 115 K CB 1.185 33.697 32.500 0.020 0.000 1.194 115 K HN 0.615 nan 8.250 nan 0.000 0.458 116 T N 1.857 116.561 114.554 0.250 0.000 2.831 116 T HA 0.149 4.499 4.350 -0.000 0.000 0.291 116 T C -0.647 174.214 174.700 0.268 0.000 0.981 116 T CA 0.433 62.723 62.100 0.317 0.000 1.174 116 T CB -0.147 68.850 68.868 0.214 0.000 0.929 116 T HN 0.433 nan 8.240 nan 0.000 0.532 117 T N 6.788 121.549 114.554 0.344 0.000 2.949 117 T HA 0.383 4.733 4.350 -0.000 0.000 0.300 117 T C -2.627 172.177 174.700 0.174 0.000 0.988 117 T CA -1.279 60.958 62.100 0.227 0.000 0.993 117 T CB 1.775 70.752 68.868 0.181 0.000 0.984 117 T HN 0.272 nan 8.240 nan 0.000 0.442 118 P HA 0.221 nan 4.420 nan 0.000 0.269 118 P C -2.552 174.707 177.300 -0.069 0.000 1.209 118 P CA -1.427 61.669 63.100 -0.007 0.000 0.776 118 P CB -0.245 31.492 31.700 0.061 0.000 0.876 119 P HA 0.087 nan 4.420 nan 0.000 0.274 119 P C -0.465 176.765 177.300 -0.117 0.000 1.231 119 P CA -0.021 63.034 63.100 -0.075 0.000 0.790 119 P CB 0.605 32.173 31.700 -0.220 0.000 0.951 120 S N 0.558 116.183 115.700 -0.125 0.000 2.480 120 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 120 S C -0.035 174.249 174.600 -0.527 0.000 1.180 120 S CA -0.572 57.429 58.200 -0.331 0.000 1.075 120 S CB 0.583 63.601 63.200 -0.304 0.000 0.996 120 S HN 0.199 nan 8.310 nan 0.000 0.487 121 V N 4.686 124.257 119.914 -0.573 0.000 2.384 121 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 121 V C -1.200 174.595 176.094 -0.499 0.000 1.020 121 V CA -0.618 61.424 62.300 -0.430 0.000 0.850 121 V CB 0.513 32.187 31.823 -0.249 0.000 0.987 121 V HN 0.831 nan 8.190 nan 0.000 0.436 122 Y N 5.852 126.162 120.300 0.016 0.000 2.393 122 Y HA 0.519 5.069 4.550 -0.000 0.000 0.341 122 Y C -2.149 173.779 175.900 0.046 0.000 0.988 122 Y CA -2.783 55.337 58.100 0.032 0.000 1.078 122 Y CB 2.452 40.936 38.460 0.039 0.000 1.203 122 Y HN 0.431 nan 8.280 nan 0.000 0.453 123 P HA 0.179 nan 4.420 nan 0.000 0.275 123 P C -1.013 176.386 177.300 0.166 0.000 1.227 123 P CA -0.080 63.123 63.100 0.172 0.000 0.781 123 P CB 1.471 33.266 31.700 0.158 0.000 0.906 124 L N 2.376 123.691 121.223 0.153 0.000 2.366 124 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 124 L C 0.369 177.274 176.870 0.057 0.000 1.010 124 L CA -0.664 54.241 54.840 0.109 0.000 0.879 124 L CB 1.329 43.458 42.059 0.116 0.000 1.228 124 L HN 0.371 nan 8.230 nan 0.000 0.439 125 A N 4.055 126.917 122.820 0.070 0.000 2.320 125 A HA 0.937 5.257 4.320 -0.000 0.000 0.334 125 A C -2.373 175.253 177.584 0.069 0.000 1.147 125 A CA -1.348 50.730 52.037 0.068 0.000 0.820 125 A CB 0.667 19.786 19.000 0.198 0.000 1.218 125 A HN 0.424 nan 8.150 nan 0.000 0.482 126 P HA 0.369 nan 4.420 nan 0.000 0.272 126 P C 0.429 177.793 177.300 0.107 0.000 1.254 126 P CA 0.065 63.214 63.100 0.081 0.000 0.795 126 P CB 0.550 32.314 31.700 0.106 0.000 1.022 127 G N -0.769 108.078 108.800 0.079 0.000 4.912 127 G HA2 0.297 4.257 3.960 -0.000 0.000 0.307 127 G HA3 0.297 4.257 3.960 -0.000 0.000 0.307 127 G C -0.572 174.365 174.900 0.062 0.000 1.381 127 G CA -0.271 44.870 45.100 0.067 0.000 1.057 127 G HN 0.462 nan 8.290 nan 0.000 0.593 128 S N -0.821 114.927 115.700 0.080 0.000 3.583 128 S HA 0.154 4.624 4.470 -0.000 0.000 0.398 128 S C 0.357 174.986 174.600 0.048 0.000 0.769 128 S CA 0.882 59.121 58.200 0.065 0.000 1.331 128 S CB -1.141 62.087 63.200 0.048 0.000 1.457 128 S HN 2.205 nan 8.310 nan 0.000 0.608 129 A N 2.225 125.075 122.820 0.050 0.000 2.601 129 A HA 0.831 5.151 4.320 -0.000 0.000 0.303 129 A C 0.609 178.215 177.584 0.038 0.000 1.004 129 A CA 0.193 52.252 52.037 0.037 0.000 0.742 129 A CB -0.384 18.634 19.000 0.030 0.000 1.250 129 A HN 2.257 nan 8.150 nan 0.000 0.406 130 A N 0.506 123.344 122.820 0.030 0.000 2.767 130 A HA -0.297 4.023 4.320 -0.000 0.000 0.282 130 A C 1.162 178.768 177.584 0.035 0.000 1.416 130 A CA 2.341 54.395 52.037 0.027 0.000 0.932 130 A CB -2.156 16.857 19.000 0.022 0.000 0.979 130 A HN 1.097 nan 8.150 nan 0.000 0.616 131 Q N -1.778 118.051 119.800 0.048 0.000 2.435 131 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 131 Q C 1.650 177.682 176.000 0.054 0.000 0.956 131 Q CA 1.271 57.114 55.803 0.066 0.000 0.917 131 Q CB -0.051 28.745 28.738 0.097 0.000 0.997 131 Q HN 0.815 nan 8.270 nan 0.000 0.497 132 T N 1.034 115.611 114.554 0.038 0.000 3.055 132 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 132 T C 1.443 176.158 174.700 0.025 0.000 1.111 132 T CA 0.363 62.481 62.100 0.029 0.000 1.118 132 T CB -0.180 68.701 68.868 0.022 0.000 0.909 132 T HN 0.345 nan 8.240 nan 0.000 0.501 133 N N 1.459 120.174 118.700 0.025 0.000 2.580 133 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 133 N C 1.294 176.815 175.510 0.019 0.000 1.075 133 N CA 1.238 54.300 53.050 0.019 0.000 0.921 133 N CB -0.163 38.334 38.487 0.018 0.000 0.950 133 N HN 0.379 nan 8.380 nan 0.000 0.449 134 S N -2.450 113.265 115.700 0.024 0.000 1.646 134 S HA -0.159 4.311 4.470 -0.000 0.000 0.244 134 S C -0.188 174.427 174.600 0.025 0.000 0.878 134 S CA 0.818 59.032 58.200 0.024 0.000 1.313 134 S CB -1.008 62.201 63.200 0.015 0.000 1.591 134 S HN 0.306 nan 8.310 nan 0.000 0.522 135 M N 2.179 121.790 119.600 0.018 0.000 2.364 135 M HA 0.669 5.149 4.480 -0.000 0.000 0.334 135 M C -0.455 175.849 176.300 0.007 0.000 1.107 135 M CA -0.423 54.881 55.300 0.007 0.000 0.988 135 M CB 1.521 34.117 32.600 -0.007 0.000 1.673 135 M HN 0.188 nan 8.290 nan 0.000 0.441 136 V N 1.701 121.610 119.914 -0.009 0.000 2.680 136 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 136 V C -0.106 175.910 176.094 -0.131 0.000 1.052 136 V CA -0.602 61.678 62.300 -0.033 0.000 0.908 136 V CB 2.357 34.200 31.823 0.033 0.000 1.001 136 V HN 0.879 nan 8.190 nan 0.000 0.431 137 T N 5.819 120.287 114.554 -0.143 0.000 2.779 137 T HA 0.738 5.088 4.350 -0.000 0.000 0.280 137 T C -0.459 174.086 174.700 -0.257 0.000 0.987 137 T CA -0.208 61.782 62.100 -0.183 0.000 0.966 137 T CB 0.747 69.562 68.868 -0.087 0.000 0.933 137 T HN 0.373 nan 8.240 nan 0.000 0.442 138 L N 1.708 122.712 121.223 -0.366 0.000 2.279 138 L HA 1.002 5.342 4.340 -0.000 0.000 0.262 138 L C 0.560 177.293 176.870 -0.228 0.000 1.019 138 L CA -1.061 53.555 54.840 -0.372 0.000 0.823 138 L CB 2.190 43.882 42.059 -0.611 0.000 1.358 138 L HN 0.806 nan 8.230 nan 0.000 0.432 139 G N -0.891 107.926 108.800 0.028 0.000 2.550 139 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 139 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 139 G C -2.311 172.867 174.900 0.463 0.000 1.402 139 G CA -0.347 44.950 45.100 0.328 0.000 0.784 139 G HN 0.589 nan 8.290 nan 0.000 0.482 140 c N -0.365 118.487 118.600 0.420 0.000 2.609 140 c HA 0.708 5.278 4.570 -0.000 0.000 0.313 140 c C -0.606 173.585 174.090 0.169 0.000 1.175 140 c CA -0.593 55.853 56.329 0.195 0.000 1.434 140 c CB 0.886 43.366 42.510 -0.050 0.000 2.005 140 c HN 0.808 nan 8.230 nan 0.000 0.471 141 L N 4.683 126.005 121.223 0.164 0.000 2.272 141 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 141 L C -0.643 176.305 176.870 0.130 0.000 1.032 141 L CA 0.155 55.105 54.840 0.183 0.000 0.810 141 L CB 1.254 43.459 42.059 0.243 0.000 1.205 141 L HN 0.496 nan 8.230 nan 0.000 0.422 142 V N 5.878 125.862 119.914 0.116 0.000 2.294 142 V HA 0.463 4.583 4.120 -0.000 0.000 0.272 142 V C 0.009 176.233 176.094 0.217 0.000 1.027 142 V CA -0.614 61.724 62.300 0.062 0.000 0.823 142 V CB 0.776 32.584 31.823 -0.025 0.000 1.030 142 V HN 0.777 nan 8.190 nan 0.000 0.457 143 K N 3.040 123.552 120.400 0.186 0.000 2.318 143 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 143 K C 0.697 177.424 176.600 0.211 0.000 0.942 143 K CA 0.068 56.497 56.287 0.235 0.000 0.808 143 K CB 1.817 34.474 32.500 0.261 0.000 1.189 143 K HN 0.855 nan 8.250 nan 0.000 0.428 144 G N 2.815 111.711 108.800 0.160 0.000 2.272 144 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.280 144 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.280 144 G C -0.768 174.223 174.900 0.151 0.000 1.067 144 G CA 0.948 46.113 45.100 0.108 0.000 0.902 144 G HN 0.609 nan 8.290 nan 0.000 0.500 145 Y N -2.174 118.175 120.300 0.082 0.000 2.528 145 Y HA 0.884 5.434 4.550 -0.000 0.000 0.335 145 Y C -0.416 175.667 175.900 0.305 0.000 1.093 145 Y CA -3.265 54.851 58.100 0.027 0.000 1.134 145 Y CB 1.477 39.775 38.460 -0.269 0.000 1.253 145 Y HN 0.403 nan 8.280 nan 0.000 0.478 146 F N 3.265 123.382 119.950 0.278 0.000 2.654 146 F HA 0.552 5.079 4.527 -0.000 0.000 0.314 146 F C -2.944 173.115 175.800 0.431 0.000 1.116 146 F CA -1.910 56.301 58.000 0.353 0.000 1.017 146 F CB 2.243 41.358 39.000 0.193 0.000 1.285 146 F HN 0.467 nan 8.300 nan 0.000 0.448 147 P HA 0.500 nan 4.420 nan 0.000 0.317 147 P C -1.345 175.858 177.300 -0.163 0.000 1.307 147 P CA -0.358 62.292 63.100 -0.750 0.000 0.749 147 P CB 1.121 32.415 31.700 -0.676 0.000 1.377 148 A N 0.037 122.578 122.820 -0.465 0.000 2.286 148 A HA 0.701 5.021 4.320 -0.000 0.000 0.286 148 A C -1.889 175.601 177.584 -0.156 0.000 1.097 148 A CA -1.039 50.789 52.037 -0.349 0.000 0.821 148 A CB -0.899 17.642 19.000 -0.764 0.000 1.076 148 A HN 0.516 nan 8.150 nan 0.000 0.490 149 P HA 0.731 nan 4.420 nan 0.000 0.332 149 P C -1.149 176.155 177.300 0.006 0.000 1.256 149 P CA -0.337 62.753 63.100 -0.017 0.000 0.819 149 P CB 1.363 33.029 31.700 -0.055 0.000 1.377 150 V N -5.051 114.797 119.914 -0.109 0.000 3.078 150 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 150 V C -0.667 175.343 176.094 -0.140 0.000 1.138 150 V CA -0.539 61.644 62.300 -0.196 0.000 1.007 150 V CB 1.381 32.891 31.823 -0.522 0.000 1.045 150 V HN 0.512 nan 8.190 nan 0.000 0.432 151 T N 2.047 116.523 114.554 -0.130 0.000 2.792 151 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 151 T C -0.670 173.948 174.700 -0.136 0.000 0.990 151 T CA -0.338 61.698 62.100 -0.106 0.000 0.960 151 T CB 1.475 70.293 68.868 -0.083 0.000 0.939 151 T HN 0.765 nan 8.240 nan 0.000 0.439 152 V N 4.141 123.978 119.914 -0.129 0.000 2.487 152 V HA 0.759 4.879 4.120 -0.000 0.000 0.298 152 V C 0.331 176.319 176.094 -0.176 0.000 1.028 152 V CA -0.785 61.399 62.300 -0.193 0.000 0.860 152 V CB 1.777 33.486 31.823 -0.190 0.000 0.991 152 V HN 1.105 nan 8.190 nan 0.000 0.427 153 T N 0.106 114.508 114.554 -0.255 0.000 2.887 153 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 153 T C -1.483 173.035 174.700 -0.304 0.000 1.087 153 T CA -0.765 61.245 62.100 -0.150 0.000 1.009 153 T CB 1.949 70.774 68.868 -0.072 0.000 1.203 153 T HN 0.451 nan 8.240 nan 0.000 0.518 154 W N 0.584 121.863 121.300 -0.035 0.000 2.600 154 W HA 0.579 5.239 4.660 -0.000 0.000 0.325 154 W C 0.471 176.978 176.519 -0.020 0.000 1.034 154 W CA -0.470 56.857 57.345 -0.030 0.000 1.226 154 W CB 0.890 30.325 29.460 -0.041 0.000 1.379 154 W HN 0.966 nan 8.180 nan 0.000 0.466 155 N N 2.566 121.388 118.700 0.203 0.000 2.721 155 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 155 N C -0.012 175.540 175.510 0.071 0.000 1.072 155 N CA 0.983 54.109 53.050 0.127 0.000 0.710 155 N CB -0.828 37.742 38.487 0.138 0.000 0.993 155 N HN 0.564 nan 8.380 nan 0.000 0.547 156 S N -2.428 113.293 115.700 0.035 0.000 3.641 156 S HA -0.187 4.283 4.470 -0.000 0.000 0.346 156 S C 1.314 175.926 174.600 0.021 0.000 1.074 156 S CA 1.630 59.836 58.200 0.010 0.000 1.026 156 S CB -1.635 61.570 63.200 0.008 0.000 0.908 156 S HN 1.195 nan 8.310 nan 0.000 0.479 157 G N -0.204 108.621 108.800 0.041 0.000 2.234 157 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.235 157 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.235 157 G C 1.001 175.929 174.900 0.047 0.000 0.997 157 G CA 0.970 46.093 45.100 0.040 0.000 0.623 157 G HN 1.163 nan 8.290 nan 0.000 0.514 158 S N -0.466 115.265 115.700 0.052 0.000 2.383 158 S HA 0.111 4.581 4.470 -0.000 0.000 0.229 158 S C 1.179 175.806 174.600 0.045 0.000 1.030 158 S CA 1.259 59.486 58.200 0.045 0.000 1.002 158 S CB -0.200 63.030 63.200 0.050 0.000 0.829 158 S HN 0.527 nan 8.310 nan 0.000 0.467 159 L N 1.468 122.734 121.223 0.073 0.000 2.264 159 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 159 L C 0.561 177.457 176.870 0.043 0.000 1.039 159 L CA -0.433 54.432 54.840 0.042 0.000 0.829 159 L CB 1.749 43.833 42.059 0.041 0.000 1.211 159 L HN 0.121 nan 8.230 nan 0.000 0.427 160 S N -0.225 115.475 115.700 -0.001 0.000 2.641 160 S HA 0.132 4.602 4.470 -0.000 0.000 0.239 160 S C 0.802 175.366 174.600 -0.060 0.000 1.081 160 S CA -0.174 58.020 58.200 -0.011 0.000 0.904 160 S CB 0.577 63.772 63.200 -0.009 0.000 0.803 160 S HN 0.543 nan 8.310 nan 0.000 0.510 161 S N 0.122 115.775 115.700 -0.077 0.000 2.632 161 S HA 0.501 4.971 4.470 -0.000 0.000 0.267 161 S C 1.123 175.620 174.600 -0.170 0.000 1.276 161 S CA 0.200 58.333 58.200 -0.112 0.000 0.998 161 S CB 0.846 63.997 63.200 -0.082 0.000 0.953 161 S HN 0.733 nan 8.310 nan 0.000 0.547 162 G N -0.011 108.658 108.800 -0.217 0.000 2.203 162 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.263 162 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.263 162 G C -0.113 174.556 174.900 -0.384 0.000 1.012 162 G CA 0.263 45.200 45.100 -0.272 0.000 0.749 162 G HN 0.615 nan 8.290 nan 0.000 0.512 163 V N 1.500 121.163 119.914 -0.419 0.000 2.513 163 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 163 V C -0.214 175.592 176.094 -0.480 0.000 1.035 163 V CA -0.966 61.115 62.300 -0.364 0.000 0.889 163 V CB 1.789 33.521 31.823 -0.152 0.000 0.988 163 V HN 0.358 nan 8.190 nan 0.000 0.440 164 H N 2.164 121.145 119.070 -0.148 0.000 2.906 164 H HA 0.385 4.940 4.556 -0.000 0.000 0.324 164 H C -0.573 174.513 175.328 -0.404 0.000 0.973 164 H CA -0.408 55.437 56.048 -0.338 0.000 1.321 164 H CB 1.924 31.405 29.762 -0.469 0.000 1.535 164 H HN 0.514 nan 8.280 nan 0.000 0.518 165 T N 5.347 119.777 114.554 -0.207 0.000 2.801 165 T HA 0.252 4.602 4.350 -0.000 0.000 0.306 165 T C 0.359 174.957 174.700 -0.170 0.000 1.020 165 T CA -0.514 61.529 62.100 -0.095 0.000 0.948 165 T CB -0.288 68.588 68.868 0.013 0.000 0.962 165 T HN 0.166 nan 8.240 nan 0.000 0.465 166 F N 3.868 123.888 119.950 0.118 0.000 2.459 166 F HA 0.317 4.844 4.527 -0.000 0.000 0.346 166 F C -1.554 174.298 175.800 0.088 0.000 1.128 166 F CA -2.166 55.888 58.000 0.091 0.000 1.268 166 F CB -0.231 38.818 39.000 0.083 0.000 1.161 166 F HN 0.331 nan 8.300 nan 0.000 0.583 167 P HA 0.158 nan 4.420 nan 0.000 0.267 167 P C -0.971 176.450 177.300 0.200 0.000 1.200 167 P CA -0.212 62.994 63.100 0.176 0.000 0.772 167 P CB 0.534 32.322 31.700 0.146 0.000 0.855 168 A N 2.293 125.224 122.820 0.186 0.000 2.340 168 A HA 0.540 4.860 4.320 -0.000 0.000 0.268 168 A C 0.037 177.751 177.584 0.216 0.000 1.100 168 A CA -0.264 51.907 52.037 0.223 0.000 0.803 168 A CB 0.100 19.253 19.000 0.254 0.000 1.043 168 A HN 0.448 nan 8.150 nan 0.000 0.488 169 V N 0.416 120.440 119.914 0.183 0.000 2.960 169 V HA 0.707 4.827 4.120 -0.000 0.000 0.315 169 V C -0.311 175.817 176.094 0.057 0.000 1.087 169 V CA -1.053 61.320 62.300 0.122 0.000 0.982 169 V CB 1.400 33.267 31.823 0.073 0.000 1.039 169 V HN 0.733 nan 8.190 nan 0.000 0.437 170 L N 1.845 123.054 121.223 -0.023 0.000 2.331 170 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 170 L C 1.167 177.985 176.870 -0.087 0.000 1.106 170 L CA -0.106 54.646 54.840 -0.146 0.000 0.824 170 L CB 1.378 43.332 42.059 -0.174 0.000 1.142 170 L HN 0.916 nan 8.230 nan 0.000 0.443 171 Q N 1.127 120.868 119.800 -0.099 0.000 2.339 171 Q HA 0.117 4.457 4.340 -0.000 0.000 0.205 171 Q C -0.396 175.566 176.000 -0.064 0.000 0.925 171 Q CA 0.425 56.195 55.803 -0.056 0.000 0.898 171 Q CB 0.683 29.400 28.738 -0.034 0.000 1.013 171 Q HN 0.666 nan 8.270 nan 0.000 0.504 172 S N 0.151 115.792 115.700 -0.098 0.000 3.214 172 S HA 0.097 4.567 4.470 -0.000 0.000 0.145 172 S C -1.191 173.331 174.600 -0.131 0.000 0.734 172 S CA 0.037 58.181 58.200 -0.094 0.000 0.772 172 S CB -0.615 62.545 63.200 -0.066 0.000 1.356 172 S HN 0.480 nan 8.310 nan 0.000 0.573 173 D N 0.239 120.538 120.400 -0.168 0.000 2.653 173 D HA -0.172 4.468 4.640 -0.000 0.000 0.184 173 D C -0.199 175.949 176.300 -0.252 0.000 0.993 173 D CA 1.869 55.734 54.000 -0.225 0.000 1.027 173 D CB -0.622 40.038 40.800 -0.234 0.000 1.089 173 D HN 0.557 nan 8.370 nan 0.000 0.447 174 L N -0.016 121.076 121.223 -0.219 0.000 2.370 174 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 174 L C -0.215 176.461 176.870 -0.322 0.000 1.002 174 L CA -1.120 53.621 54.840 -0.166 0.000 0.818 174 L CB 1.310 43.330 42.059 -0.065 0.000 1.325 174 L HN -0.154 nan 8.230 nan 0.000 0.418 175 Y N 0.152 120.271 120.300 -0.302 0.000 2.307 175 Y HA 0.493 5.043 4.550 -0.000 0.000 0.324 175 Y C 0.434 176.054 175.900 -0.466 0.000 1.238 175 Y CA -0.226 57.562 58.100 -0.521 0.000 1.280 175 Y CB 1.637 39.497 38.460 -0.999 0.000 1.248 175 Y HN 0.386 nan 8.280 nan 0.000 0.508 176 T N 4.324 118.890 114.554 0.021 0.000 3.032 176 T HA 0.571 4.921 4.350 -0.000 0.000 0.312 176 T C -1.465 173.383 174.700 0.248 0.000 1.078 176 T CA -0.749 61.455 62.100 0.174 0.000 1.028 176 T CB 1.039 69.975 68.868 0.113 0.000 1.091 176 T HN 0.635 nan 8.240 nan 0.000 0.457 177 L N 1.872 123.284 121.223 0.315 0.000 2.469 177 L HA 0.951 5.291 4.340 -0.000 0.000 0.256 177 L C -1.215 175.796 176.870 0.234 0.000 1.006 177 L CA -0.644 54.360 54.840 0.274 0.000 0.832 177 L CB 2.254 44.496 42.059 0.305 0.000 1.421 177 L HN 0.789 nan 8.230 nan 0.000 0.410 178 S N 1.010 116.873 115.700 0.271 0.000 2.595 178 S HA 0.784 5.253 4.470 -0.000 0.000 0.281 178 S C -0.922 173.922 174.600 0.408 0.000 1.117 178 S CA -0.628 57.745 58.200 0.288 0.000 0.873 178 S CB 1.788 65.129 63.200 0.235 0.000 1.108 178 S HN 0.806 nan 8.310 nan 0.000 0.477 179 S N 0.889 116.819 115.700 0.383 0.000 2.575 179 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 179 S C -0.767 174.140 174.600 0.512 0.000 1.139 179 S CA -0.429 58.028 58.200 0.429 0.000 0.954 179 S CB 1.197 64.628 63.200 0.385 0.000 1.054 179 S HN 1.385 nan 8.310 nan 0.000 0.483 180 S N 2.910 118.824 115.700 0.357 0.000 2.578 180 S HA 0.872 5.342 4.470 -0.000 0.000 0.301 180 S C -0.843 173.635 174.600 -0.203 0.000 1.091 180 S CA -0.707 57.575 58.200 0.138 0.000 1.032 180 S CB 1.632 64.955 63.200 0.205 0.000 1.064 180 S HN 0.938 nan 8.310 nan 0.000 0.508 181 V N 1.627 121.200 119.914 -0.570 0.000 2.760 181 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 181 V C -1.044 174.742 176.094 -0.513 0.000 1.077 181 V CA -0.135 61.692 62.300 -0.787 0.000 0.910 181 V CB 2.385 33.232 31.823 -1.626 0.000 1.008 181 V HN 1.155 nan 8.190 nan 0.000 0.424 182 T N 5.711 120.051 114.554 -0.358 0.000 2.824 182 T HA 0.745 5.094 4.350 -0.000 0.000 0.282 182 T C -0.709 173.874 174.700 -0.194 0.000 0.993 182 T CA -0.329 61.629 62.100 -0.237 0.000 0.967 182 T CB 1.409 70.192 68.868 -0.141 0.000 0.960 182 T HN 1.133 nan 8.240 nan 0.000 0.441 183 V N 1.167 120.990 119.914 -0.152 0.000 3.159 183 V HA 0.844 4.964 4.120 -0.000 0.000 0.308 183 V C -2.956 173.125 176.094 -0.021 0.000 1.190 183 V CA -3.011 59.240 62.300 -0.082 0.000 1.037 183 V CB 2.106 33.888 31.823 -0.069 0.000 1.060 183 V HN 0.575 nan 8.190 nan 0.000 0.437 184 P HA 0.154 nan 4.420 nan 0.000 0.272 184 P C 0.869 178.212 177.300 0.072 0.000 1.223 184 P CA 0.508 63.625 63.100 0.029 0.000 0.784 184 P CB 1.246 32.959 31.700 0.022 0.000 0.923 185 S N 0.249 115.995 115.700 0.077 0.000 2.474 185 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 185 S C 1.610 176.262 174.600 0.086 0.000 0.997 185 S CA 1.179 59.447 58.200 0.113 0.000 0.949 185 S CB -1.256 61.997 63.200 0.088 0.000 0.766 185 S HN 0.578 nan 8.310 nan 0.000 0.517 186 S N 0.239 115.974 115.700 0.059 0.000 2.527 186 S HA 0.057 4.527 4.470 -0.000 0.000 0.222 186 S C 1.459 176.088 174.600 0.048 0.000 0.985 186 S CA 0.642 58.865 58.200 0.038 0.000 0.921 186 S CB -0.571 62.644 63.200 0.025 0.000 0.772 186 S HN 0.515 nan 8.310 nan 0.000 0.529 187 T N -0.018 114.585 114.554 0.081 0.000 3.033 187 T HA 0.199 4.549 4.350 -0.000 0.000 0.248 187 T C -0.279 174.527 174.700 0.176 0.000 1.040 187 T CA 0.209 62.370 62.100 0.100 0.000 1.133 187 T CB 0.001 68.922 68.868 0.089 0.000 0.895 187 T HN 0.655 nan 8.240 nan 0.000 0.465 188 W N 2.939 124.233 121.300 -0.010 0.000 2.819 188 W HA 0.441 5.101 4.660 -0.000 0.000 0.337 188 W C -2.354 174.165 176.519 -0.001 0.000 1.077 188 W CA -2.271 55.072 57.345 -0.004 0.000 1.226 188 W CB 1.690 31.144 29.460 -0.011 0.000 1.419 188 W HN -0.222 nan 8.180 nan 0.000 0.502 189 P HA -0.042 nan 4.420 nan 0.000 0.245 189 P C 1.075 178.142 177.300 -0.389 0.000 1.212 189 P CA 0.846 63.292 63.100 -1.089 0.000 0.774 189 P CB 0.518 31.443 31.700 -1.291 0.000 0.999 190 S N 0.164 115.755 115.700 -0.182 0.000 2.378 190 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 190 S C 0.983 175.561 174.600 -0.037 0.000 1.052 190 S CA 1.511 59.660 58.200 -0.085 0.000 1.084 190 S CB -0.450 62.731 63.200 -0.032 0.000 0.950 190 S HN 0.320 nan 8.310 nan 0.000 0.440 191 E N 0.544 120.758 120.200 0.024 0.000 2.250 191 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 191 E C -0.483 176.198 176.600 0.135 0.000 1.018 191 E CA -0.072 56.372 56.400 0.073 0.000 0.873 191 E CB 0.954 30.712 29.700 0.096 0.000 1.134 191 E HN 0.002 nan 8.360 nan 0.000 0.403 192 T N 1.276 115.909 114.554 0.132 0.000 2.780 192 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 192 T C -0.592 174.249 174.700 0.236 0.000 0.949 192 T CA -0.469 61.739 62.100 0.181 0.000 1.074 192 T CB 0.411 69.349 68.868 0.118 0.000 0.910 192 T HN 0.088 nan 8.240 nan 0.000 0.501 193 V N 4.587 124.701 119.914 0.333 0.000 2.384 193 V HA 0.534 4.654 4.120 -0.000 0.000 0.287 193 V C 0.104 176.381 176.094 0.305 0.000 1.020 193 V CA -0.635 61.836 62.300 0.285 0.000 0.850 193 V CB 1.746 33.669 31.823 0.168 0.000 0.987 193 V HN 0.994 nan 8.190 nan 0.000 0.436 194 T N 3.400 118.132 114.554 0.297 0.000 2.886 194 T HA 0.396 4.746 4.350 -0.000 0.000 0.292 194 T C -0.310 174.417 174.700 0.045 0.000 1.012 194 T CA -0.495 61.714 62.100 0.181 0.000 0.982 194 T CB 1.383 70.302 68.868 0.086 0.000 1.018 194 T HN 0.944 nan 8.240 nan 0.000 0.451 195 c N 2.775 121.187 118.600 -0.312 0.000 2.365 195 c HA 0.808 5.378 4.570 -0.000 0.000 0.351 195 c C -0.241 173.569 174.090 -0.466 0.000 1.240 195 c CA -1.033 54.764 56.329 -0.888 0.000 2.062 195 c CB -0.813 40.757 42.510 -1.568 0.000 2.387 195 c HN 0.901 nan 8.230 nan 0.000 0.537 196 N N 1.683 120.127 118.700 -0.426 0.000 2.372 196 N HA 0.634 5.374 4.740 -0.000 0.000 0.285 196 N C -1.281 174.069 175.510 -0.268 0.000 1.008 196 N CA -0.578 52.318 53.050 -0.257 0.000 0.880 196 N CB 1.928 40.314 38.487 -0.167 0.000 1.239 196 N HN 0.636 nan 8.380 nan 0.000 0.484 197 V N 0.876 120.658 119.914 -0.221 0.000 2.444 197 V HA 0.811 4.931 4.120 -0.000 0.000 0.294 197 V C -0.285 175.715 176.094 -0.156 0.000 1.022 197 V CA -0.841 61.331 62.300 -0.212 0.000 0.850 197 V CB 1.168 32.849 31.823 -0.237 0.000 0.992 197 V HN 0.836 nan 8.190 nan 0.000 0.426 198 A N 3.141 125.880 122.820 -0.135 0.000 2.337 198 A HA 0.725 5.045 4.320 -0.000 0.000 0.329 198 A C -0.591 176.967 177.584 -0.043 0.000 1.146 198 A CA -0.513 51.475 52.037 -0.082 0.000 0.800 198 A CB 0.819 19.774 19.000 -0.075 0.000 1.220 198 A HN 0.989 nan 8.150 nan 0.000 0.472 199 H N 3.777 122.764 119.070 -0.137 0.000 2.866 199 H HA 0.277 4.833 4.556 -0.000 0.000 0.287 199 H C -2.259 173.022 175.328 -0.078 0.000 1.106 199 H CA -1.945 54.024 56.048 -0.132 0.000 1.396 199 H CB 1.645 31.336 29.762 -0.118 0.000 1.469 199 H HN 0.385 nan 8.280 nan 0.000 0.500 200 P HA -0.197 nan 4.420 nan 0.000 0.216 200 P C 1.409 178.546 177.300 -0.271 0.000 1.157 200 P CA 2.023 65.006 63.100 -0.194 0.000 0.880 200 P CB 0.217 31.827 31.700 -0.150 0.000 0.791 201 A N -0.260 122.271 122.820 -0.482 0.000 1.978 201 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 201 A C 2.120 179.550 177.584 -0.258 0.000 1.170 201 A CA 2.402 54.206 52.037 -0.388 0.000 0.636 201 A CB -1.348 17.383 19.000 -0.449 0.000 0.810 201 A HN 0.379 nan 8.150 nan 0.000 0.448 202 S N -2.702 112.832 115.700 -0.277 0.000 2.539 202 S HA 0.307 4.777 4.470 -0.000 0.000 0.221 202 S C 0.543 175.137 174.600 -0.011 0.000 0.987 202 S CA 0.693 58.881 58.200 -0.020 0.000 0.929 202 S CB -0.121 63.190 63.200 0.186 0.000 0.832 202 S HN 0.697 nan 8.310 nan 0.000 0.492 203 S N 1.759 117.425 115.700 -0.056 0.000 3.614 203 S HA -0.129 4.341 4.470 -0.000 0.000 0.360 203 S C 0.294 174.890 174.600 -0.008 0.000 1.023 203 S CA 0.962 59.142 58.200 -0.034 0.000 1.114 203 S CB -2.351 60.833 63.200 -0.026 0.000 0.907 203 S HN 1.093 nan 8.310 nan 0.000 0.470 204 T N -1.326 113.236 114.554 0.013 0.000 2.885 204 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 204 T C -0.751 173.945 174.700 -0.007 0.000 1.019 204 T CA -0.885 61.224 62.100 0.016 0.000 1.010 204 T CB 2.466 71.361 68.868 0.044 0.000 1.022 204 T HN 0.252 nan 8.240 nan 0.000 0.466 205 K N 1.878 122.262 120.400 -0.027 0.000 2.565 205 K HA 0.606 4.926 4.320 -0.000 0.000 0.249 205 K C -1.846 174.719 176.600 -0.059 0.000 0.958 205 K CA -0.721 55.536 56.287 -0.050 0.000 0.806 205 K CB 2.070 34.542 32.500 -0.046 0.000 1.194 205 K HN 0.567 nan 8.250 nan 0.000 0.434 206 V N 3.329 123.191 119.914 -0.086 0.000 2.540 206 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 206 V C -0.799 175.229 176.094 -0.110 0.000 1.035 206 V CA -0.893 61.352 62.300 -0.092 0.000 0.873 206 V CB 1.970 33.728 31.823 -0.109 0.000 0.992 206 V HN 0.748 nan 8.190 nan 0.000 0.428 207 D N 3.260 123.608 120.400 -0.086 0.000 2.198 207 D HA 0.618 5.258 4.640 -0.000 0.000 0.247 207 D C -0.520 175.738 176.300 -0.071 0.000 1.010 207 D CA -0.604 53.343 54.000 -0.087 0.000 0.880 207 D CB 2.364 43.133 40.800 -0.052 0.000 1.209 207 D HN 0.337 nan 8.370 nan 0.000 0.451 208 K N 1.327 121.682 120.400 -0.075 0.000 2.668 208 K HA 0.176 4.496 4.320 -0.000 0.000 0.246 208 K C -0.863 175.754 176.600 0.029 0.000 0.976 208 K CA -0.628 55.642 56.287 -0.027 0.000 0.902 208 K CB 1.151 33.621 32.500 -0.050 0.000 1.172 208 K HN 0.205 nan 8.250 nan 0.000 0.452 209 K N 4.580 125.023 120.400 0.072 0.000 2.326 209 K HA 0.214 4.534 4.320 -0.000 0.000 0.275 209 K C -0.261 176.451 176.600 0.186 0.000 1.018 209 K CA -0.403 55.965 56.287 0.135 0.000 0.962 209 K CB 0.514 33.086 32.500 0.121 0.000 0.953 209 K HN 0.501 nan 8.250 nan 0.000 0.475 210 I N 5.668 126.401 120.570 0.271 0.000 2.276 210 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 210 I C 0.046 176.456 176.117 0.489 0.000 1.109 210 I CA -0.407 61.082 61.300 0.316 0.000 1.229 210 I CB 0.307 38.429 38.000 0.204 0.000 1.452 210 I HN 0.345 nan 8.210 nan 0.000 0.497 211 V N 9.348 129.466 119.914 0.340 0.000 2.567 211 V HA 0.452 4.572 4.120 -0.000 0.000 0.289 211 V C -1.858 174.421 176.094 0.309 0.000 1.049 211 V CA -1.621 60.843 62.300 0.274 0.000 0.969 211 V CB 1.785 33.695 31.823 0.144 0.000 0.995 211 V HN 0.508 nan 8.190 nan 0.000 0.471 212 P HA 0.182 nan 4.420 nan 0.000 0.269 212 P C 0.241 177.618 177.300 0.128 0.000 1.217 212 P CA 0.111 63.296 63.100 0.142 0.000 0.783 212 P CB 0.496 32.111 31.700 -0.142 0.000 0.898 213 R N 1.360 121.943 120.500 0.138 0.000 2.055 213 R HA 0.175 4.515 4.340 -0.000 0.000 0.221 213 R C 0.645 176.979 176.300 0.056 0.000 1.154 213 R CA 1.899 58.057 56.100 0.096 0.000 0.975 213 R CB -0.022 30.338 30.300 0.100 0.000 0.869 213 R HN 0.722 nan 8.270 nan 0.000 0.437 214 D N 0.000 120.428 120.400 0.047 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 214 D CA 0.000 nan 54.000 nan 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683