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 1vad_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.771 174.900 -0.216 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 2 P HA 0.333 nan 4.420 nan 0.000 0.274 2 P C -1.122 175.919 177.300 -0.431 0.000 1.237 2 P CA 0.106 63.097 63.100 -0.181 0.000 0.793 2 P CB 1.013 32.658 31.700 -0.092 0.000 0.977 3 H N -0.646 118.443 119.070 0.031 0.000 2.851 3 H HA 0.433 4.989 4.556 -0.001 0.000 0.372 3 H C -0.215 175.153 175.328 0.067 0.000 1.158 3 H CA -0.457 55.618 56.048 0.045 0.000 1.159 3 H CB 2.338 32.119 29.762 0.031 0.000 1.757 3 H HN 0.492 nan 8.280 nan 0.000 0.546 4 S N 1.643 117.466 115.700 0.206 0.000 2.570 4 S HA 0.534 5.003 4.470 -0.001 0.000 0.286 4 S C -1.200 173.510 174.600 0.182 0.000 1.099 4 S CA -0.928 57.379 58.200 0.178 0.000 0.913 4 S CB 2.391 65.709 63.200 0.196 0.000 1.085 4 S HN 0.346 nan 8.310 nan 0.000 0.480 5 L N 1.737 123.054 121.223 0.157 0.000 2.319 5 L HA 0.691 5.030 4.340 -0.001 0.000 0.281 5 L C -0.658 176.295 176.870 0.137 0.000 1.005 5 L CA -0.316 54.625 54.840 0.170 0.000 0.828 5 L CB 1.070 43.277 42.059 0.248 0.000 1.227 5 L HN 0.875 nan 8.230 nan 0.000 0.415 6 R N 4.225 124.787 120.500 0.104 0.000 2.686 6 R HA 0.558 4.897 4.340 -0.001 0.000 0.283 6 R C -1.762 174.481 176.300 -0.094 0.000 0.978 6 R CA -0.682 55.445 56.100 0.045 0.000 0.897 6 R CB 2.211 32.536 30.300 0.043 0.000 1.192 6 R HN 0.525 nan 8.270 nan 0.000 0.457 7 Y N 1.756 122.063 120.300 0.012 0.000 2.331 7 Y HA 0.389 4.938 4.550 -0.001 0.000 0.334 7 Y C -0.689 175.129 175.900 -0.137 0.000 0.960 7 Y CA -0.632 57.513 58.100 0.075 0.000 1.130 7 Y CB 1.373 39.908 38.460 0.124 0.000 1.164 7 Y HN 0.418 nan 8.280 nan 0.000 0.458 8 F N 3.333 123.465 119.950 0.304 0.000 2.334 8 F HA 0.521 5.047 4.527 -0.001 0.000 0.367 8 F C -0.277 175.576 175.800 0.088 0.000 1.115 8 F CA -0.923 57.184 58.000 0.179 0.000 1.116 8 F CB 0.770 39.874 39.000 0.174 0.000 1.230 8 F HN 0.082 nan 8.300 nan 0.000 0.484 9 V N 2.689 122.674 119.914 0.117 0.000 2.483 9 V HA 0.640 4.759 4.120 -0.001 0.000 0.295 9 V C -0.137 175.867 176.094 -0.151 0.000 1.035 9 V CA -0.518 61.734 62.300 -0.080 0.000 0.896 9 V CB 1.988 33.738 31.823 -0.122 0.000 0.986 9 V HN 0.754 nan 8.190 nan 0.000 0.447 10 T N 2.987 117.374 114.554 -0.278 0.000 2.916 10 T HA 0.766 5.116 4.350 -0.001 0.000 0.298 10 T C -0.579 173.995 174.700 -0.210 0.000 1.031 10 T CA -0.470 61.517 62.100 -0.188 0.000 0.993 10 T CB 1.835 70.646 68.868 -0.094 0.000 1.045 10 T HN 0.974 nan 8.240 nan 0.000 0.454 11 A N 2.345 125.122 122.820 -0.071 0.000 2.357 11 A HA 0.761 5.081 4.320 -0.001 0.000 0.295 11 A C -0.944 176.697 177.584 0.096 0.000 1.121 11 A CA -0.676 51.411 52.037 0.084 0.000 0.742 11 A CB 0.979 20.050 19.000 0.118 0.000 1.181 11 A HN 0.697 nan 8.150 nan 0.000 0.454 12 V N 2.564 122.536 119.914 0.097 0.000 2.483 12 V HA 0.526 4.645 4.120 -0.001 0.000 0.297 12 V C 0.511 176.657 176.094 0.088 0.000 1.027 12 V CA -0.523 61.824 62.300 0.079 0.000 0.855 12 V CB 1.482 33.325 31.823 0.034 0.000 0.995 12 V HN 1.044 nan 8.190 nan 0.000 0.424 13 S N 4.732 120.494 115.700 0.104 0.000 2.580 13 S HA 0.572 5.041 4.470 -0.001 0.000 0.274 13 S C 0.016 174.648 174.600 0.054 0.000 1.329 13 S CA -0.705 57.553 58.200 0.096 0.000 1.036 13 S CB 0.793 64.076 63.200 0.139 0.000 0.919 13 S HN 0.736 nan 8.310 nan 0.000 0.515 14 R N 1.488 122.015 120.500 0.046 0.000 2.629 14 R HA 0.306 4.645 4.340 -0.001 0.000 0.277 14 R C -3.011 173.303 176.300 0.024 0.000 1.637 14 R CA -1.649 54.464 56.100 0.023 0.000 1.663 14 R CB 0.728 31.040 30.300 0.019 0.000 1.228 14 R HN 0.457 nan 8.270 nan 0.000 0.632 15 P HA -0.078 nan 4.420 nan 0.000 0.261 15 P C 0.955 178.265 177.300 0.017 0.000 1.173 15 P CA 1.358 64.475 63.100 0.028 0.000 0.760 15 P CB 0.792 32.511 31.700 0.032 0.000 0.783 16 G N 2.701 111.511 108.800 0.017 0.000 2.347 16 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.247 16 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.247 16 G C 0.602 175.507 174.900 0.009 0.000 1.037 16 G CA 0.205 45.312 45.100 0.012 0.000 0.622 16 G HN 0.508 nan 8.290 nan 0.000 0.521 17 L N 1.113 122.342 121.223 0.010 0.000 2.700 17 L HA 0.524 4.863 4.340 -0.001 0.000 0.234 17 L C 1.608 178.485 176.870 0.012 0.000 1.156 17 L CA 0.379 55.224 54.840 0.008 0.000 0.946 17 L CB -0.404 41.658 42.059 0.004 0.000 1.216 17 L HN 1.192 nan 8.230 nan 0.000 0.493 18 G N 0.355 109.164 108.800 0.016 0.000 2.482 18 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.214 18 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.214 18 G C -0.457 174.460 174.900 0.029 0.000 1.271 18 G CA -0.791 44.321 45.100 0.020 0.000 0.944 18 G HN 0.098 nan 8.290 nan 0.000 0.568 19 E N 1.471 121.690 120.200 0.032 0.000 2.408 19 E HA 0.346 4.696 4.350 -0.001 0.000 0.259 19 E C -1.999 174.635 176.600 0.056 0.000 1.110 19 E CA -0.861 55.566 56.400 0.044 0.000 0.929 19 E CB 0.203 29.930 29.700 0.046 0.000 0.971 19 E HN 0.232 nan 8.360 nan 0.000 0.438 20 P HA 0.105 nan 4.420 nan 0.000 0.272 20 P C -0.333 177.035 177.300 0.113 0.000 1.223 20 P CA -0.228 62.929 63.100 0.095 0.000 0.784 20 P CB 0.511 32.283 31.700 0.121 0.000 0.923 21 R N 2.198 122.758 120.500 0.100 0.000 2.340 21 R HA 0.330 4.669 4.340 -0.001 0.000 0.300 21 R C -1.607 174.794 176.300 0.167 0.000 1.069 21 R CA -0.139 56.018 56.100 0.094 0.000 0.984 21 R CB -0.416 29.907 30.300 0.038 0.000 1.003 21 R HN 0.454 nan 8.270 nan 0.000 0.459 22 Y N 4.870 125.200 120.300 0.051 0.000 2.373 22 Y HA 0.524 5.073 4.550 -0.001 0.000 0.336 22 Y C -1.243 174.725 175.900 0.113 0.000 0.979 22 Y CA -0.829 57.322 58.100 0.085 0.000 1.080 22 Y CB 1.442 39.999 38.460 0.163 0.000 1.190 22 Y HN 0.616 nan 8.280 nan 0.000 0.446 23 M N 4.939 124.201 119.600 -0.565 0.000 2.501 23 M HA 0.469 4.948 4.480 -0.001 0.000 0.293 23 M C -1.566 174.481 176.300 -0.422 0.000 1.192 23 M CA -0.669 54.425 55.300 -0.344 0.000 0.886 23 M CB 3.040 35.531 32.600 -0.182 0.000 1.710 23 M HN 0.570 nan 8.290 nan 0.000 0.457 24 E N 1.772 121.878 120.200 -0.157 0.000 2.260 24 E HA 0.575 4.924 4.350 -0.001 0.000 0.266 24 E C -1.614 175.006 176.600 0.033 0.000 0.887 24 E CA -0.702 55.685 56.400 -0.022 0.000 0.777 24 E CB 3.208 32.962 29.700 0.090 0.000 1.205 24 E HN 0.326 nan 8.360 nan 0.000 0.414 25 V N 1.756 121.761 119.914 0.152 0.000 2.487 25 V HA 0.620 4.740 4.120 -0.001 0.000 0.298 25 V C 0.305 176.516 176.094 0.194 0.000 1.028 25 V CA -0.761 61.599 62.300 0.099 0.000 0.860 25 V CB 1.879 33.784 31.823 0.136 0.000 0.991 25 V HN 0.755 nan 8.190 nan 0.000 0.427 26 G N 2.869 111.616 108.800 -0.088 0.000 2.400 26 G HA2 0.696 4.655 3.960 -0.001 0.000 0.333 26 G HA3 0.696 4.655 3.960 -0.001 0.000 0.333 26 G C -1.799 173.085 174.900 -0.025 0.000 1.143 26 G CA -0.380 44.595 45.100 -0.209 0.000 0.914 26 G HN 0.481 nan 8.290 nan 0.000 0.480 27 Y N -0.009 120.490 120.300 0.332 0.000 2.457 27 Y HA 0.451 5.001 4.550 -0.001 0.000 0.343 27 Y C -0.285 175.752 175.900 0.229 0.000 0.994 27 Y CA -0.787 57.560 58.100 0.412 0.000 1.031 27 Y CB 2.898 41.583 38.460 0.376 0.000 1.246 27 Y HN 0.356 nan 8.280 nan 0.000 0.449 28 V N 4.643 124.730 119.914 0.289 0.000 2.334 28 V HA 0.320 4.440 4.120 -0.001 0.000 0.281 28 V C -0.365 175.911 176.094 0.302 0.000 1.016 28 V CA -0.562 61.817 62.300 0.131 0.000 0.832 28 V CB 0.543 32.329 31.823 -0.062 0.000 0.999 28 V HN 0.986 nan 8.190 nan 0.000 0.439 29 D N 3.346 123.921 120.400 0.291 0.000 3.798 29 D HA -0.218 4.421 4.640 -0.001 0.000 0.150 29 D C 0.611 177.109 176.300 0.330 0.000 0.953 29 D CA 1.575 55.739 54.000 0.273 0.000 1.089 29 D CB -0.376 40.598 40.800 0.289 0.000 0.535 29 D HN 0.643 nan 8.370 nan 0.000 0.563 30 D N 0.435 121.052 120.400 0.362 0.000 2.325 30 D HA 0.113 4.752 4.640 -0.001 0.000 0.225 30 D C -0.153 176.588 176.300 0.735 0.000 1.096 30 D CA 0.552 54.826 54.000 0.457 0.000 0.844 30 D CB 0.096 41.081 40.800 0.308 0.000 0.925 30 D HN 0.048 nan 8.370 nan 0.000 0.513 31 T N 0.967 115.934 114.554 0.688 0.000 2.756 31 T HA 0.128 4.477 4.350 -0.001 0.000 0.290 31 T C 0.084 175.056 174.700 0.454 0.000 0.985 31 T CA -0.581 61.864 62.100 0.575 0.000 0.955 31 T CB 2.193 71.358 68.868 0.496 0.000 0.930 31 T HN 0.000 nan 8.240 nan 0.000 0.451 32 E N 2.693 123.006 120.200 0.188 0.000 2.376 32 E HA 0.130 4.480 4.350 -0.001 0.000 0.266 32 E C -0.048 176.558 176.600 0.011 0.000 1.009 32 E CA -0.063 56.159 56.400 -0.298 0.000 0.902 32 E CB 0.309 29.813 29.700 -0.327 0.000 0.972 32 E HN 0.689 nan 8.360 nan 0.000 0.439 33 F N 3.601 123.393 119.950 -0.263 0.000 2.876 33 F HA 0.238 4.764 4.527 -0.001 0.000 0.344 33 F C -0.685 175.000 175.800 -0.192 0.000 1.029 33 F CA -0.210 57.616 58.000 -0.289 0.000 1.154 33 F CB 0.176 38.956 39.000 -0.368 0.000 1.040 33 F HN 0.147 nan 8.300 nan 0.000 0.576 34 V N -0.331 119.084 119.914 -0.832 0.000 3.147 34 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 34 V C -0.954 174.963 176.094 -0.294 0.000 1.209 34 V CA -1.155 60.881 62.300 -0.439 0.000 1.023 34 V CB 1.888 33.517 31.823 -0.323 0.000 1.059 34 V HN 0.547 nan 8.190 nan 0.000 0.435 35 R N 1.481 121.825 120.500 -0.261 0.000 2.634 35 R HA 0.662 5.001 4.340 -0.001 0.000 0.263 35 R C -2.733 173.286 176.300 -0.469 0.000 1.060 35 R CA -0.518 55.383 56.100 -0.331 0.000 0.898 35 R CB 2.278 32.438 30.300 -0.232 0.000 1.253 35 R HN 0.936 nan 8.270 nan 0.000 0.461 36 F N 2.896 122.490 119.950 -0.594 0.000 2.561 36 F HA 0.477 5.004 4.527 -0.001 0.000 0.313 36 F C -1.546 174.107 175.800 -0.245 0.000 1.126 36 F CA -0.521 57.197 58.000 -0.471 0.000 0.918 36 F CB 2.036 40.712 39.000 -0.541 0.000 1.199 36 F HN 0.514 nan 8.300 nan 0.000 0.444 37 D N 2.714 122.654 120.400 -0.768 0.000 2.686 37 D HA 0.176 4.815 4.640 -0.001 0.000 0.249 37 D C 0.482 176.404 176.300 -0.631 0.000 1.260 37 D CA -0.008 53.701 54.000 -0.486 0.000 0.910 37 D CB 2.112 42.729 40.800 -0.306 0.000 1.323 37 D HN 0.530 nan 8.370 nan 0.000 0.561 38 S N 2.460 117.966 115.700 -0.325 0.000 2.442 38 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 38 S C 1.027 175.556 174.600 -0.119 0.000 1.007 38 S CA 0.809 58.922 58.200 -0.144 0.000 0.965 38 S CB 0.092 63.398 63.200 0.177 0.000 0.773 38 S HN 0.354 nan 8.310 nan 0.000 0.504 39 D N 1.990 122.318 120.400 -0.119 0.000 2.340 39 D HA 0.432 5.072 4.640 -0.001 0.000 0.220 39 D C 0.749 176.978 176.300 -0.118 0.000 1.039 39 D CA 0.401 54.348 54.000 -0.088 0.000 0.866 39 D CB 0.084 40.845 40.800 -0.066 0.000 0.913 39 D HN 0.619 nan 8.370 nan 0.000 0.523 40 A N 0.536 123.245 122.820 -0.185 0.000 2.466 40 A HA 0.064 4.383 4.320 -0.001 0.000 0.238 40 A C 1.313 178.819 177.584 -0.130 0.000 1.074 40 A CA -0.180 51.749 52.037 -0.180 0.000 0.774 40 A CB 0.436 19.279 19.000 -0.262 0.000 1.015 40 A HN -0.047 nan 8.150 nan 0.000 0.498 41 E N 0.662 120.800 120.200 -0.104 0.000 2.086 41 E HA -0.188 4.161 4.350 -0.001 0.000 0.200 41 E C 0.587 177.145 176.600 -0.068 0.000 1.012 41 E CA 2.209 58.565 56.400 -0.074 0.000 0.812 41 E CB -0.098 29.561 29.700 -0.068 0.000 0.743 41 E HN 0.694 nan 8.360 nan 0.000 0.453 42 N N -0.228 118.422 118.700 -0.083 0.000 2.617 42 N HA 0.223 4.962 4.740 -0.001 0.000 0.263 42 N C -2.934 172.520 175.510 -0.093 0.000 1.074 42 N CA -2.175 50.838 53.050 -0.062 0.000 0.841 42 N CB 1.106 39.567 38.487 -0.043 0.000 1.221 42 N HN -0.265 nan 8.380 nan 0.000 0.529 43 P HA 0.189 nan 4.420 nan 0.000 0.264 43 P C -0.793 176.530 177.300 0.039 0.000 1.236 43 P CA 0.228 63.204 63.100 -0.208 0.000 0.811 43 P CB 0.343 31.960 31.700 -0.138 0.000 0.840 44 R N 2.455 122.971 120.500 0.028 0.000 2.710 44 R HA 0.325 4.664 4.340 -0.001 0.000 0.270 44 R C -1.069 175.433 176.300 0.337 0.000 1.021 44 R CA -0.936 55.319 56.100 0.259 0.000 0.889 44 R CB 0.950 31.318 30.300 0.113 0.000 1.243 44 R HN 0.318 nan 8.270 nan 0.000 0.464 45 Y N 1.903 122.444 120.300 0.401 0.000 2.377 45 Y HA 0.086 4.635 4.550 -0.001 0.000 0.330 45 Y C 0.698 176.727 175.900 0.215 0.000 1.108 45 Y CA 0.554 58.896 58.100 0.403 0.000 1.308 45 Y CB 0.818 39.516 38.460 0.397 0.000 1.216 45 Y HN 0.460 nan 8.280 nan 0.000 0.518 46 E N 5.868 126.107 120.200 0.065 0.000 2.312 46 E HA 0.580 4.929 4.350 -0.001 0.000 0.267 46 E C -3.103 173.349 176.600 -0.247 0.000 0.894 46 E CA -2.861 53.379 56.400 -0.268 0.000 0.773 46 E CB 2.233 31.784 29.700 -0.247 0.000 1.241 46 E HN 0.228 nan 8.360 nan 0.000 0.432 47 P HA 0.187 nan 4.420 nan 0.000 0.274 47 P C -0.283 176.897 177.300 -0.199 0.000 1.231 47 P CA -0.618 62.361 63.100 -0.203 0.000 0.790 47 P CB 0.704 32.248 31.700 -0.260 0.000 0.951 48 R N 0.627 121.013 120.500 -0.190 0.000 2.521 48 R HA 0.443 4.782 4.340 -0.001 0.000 0.289 48 R C 0.012 176.204 176.300 -0.181 0.000 0.936 48 R CA -0.063 55.929 56.100 -0.180 0.000 1.089 48 R CB 0.533 30.722 30.300 -0.184 0.000 1.348 48 R HN 0.463 nan 8.270 nan 0.000 0.536 49 A N 1.055 123.706 122.820 -0.282 0.000 2.355 49 A HA 0.505 4.824 4.320 -0.001 0.000 0.317 49 A C 0.846 178.194 177.584 -0.394 0.000 1.094 49 A CA -0.581 51.223 52.037 -0.389 0.000 0.764 49 A CB 2.088 20.620 19.000 -0.780 0.000 1.230 49 A HN -0.004 nan 8.150 nan 0.000 0.448 50 R N 2.006 122.400 120.500 -0.178 0.000 2.103 50 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 50 R C 1.658 177.968 176.300 0.017 0.000 1.142 50 R CA 2.914 58.987 56.100 -0.045 0.000 0.960 50 R CB -0.400 29.929 30.300 0.048 0.000 0.858 50 R HN 0.946 nan 8.270 nan 0.000 0.439 51 W N -1.152 120.195 121.300 0.078 0.000 2.468 51 W HA -0.069 4.590 4.660 -0.001 0.000 0.262 51 W C 0.686 177.285 176.519 0.133 0.000 1.241 51 W CA 0.131 57.530 57.345 0.090 0.000 1.232 51 W CB -0.748 28.755 29.460 0.072 0.000 1.124 51 W HN 0.027 nan 8.180 nan 0.000 0.597 52 M N 2.213 121.740 119.600 -0.121 0.000 2.686 52 M HA -0.092 4.387 4.480 -0.001 0.000 0.246 52 M C 1.875 178.315 176.300 0.233 0.000 1.096 52 M CA 1.078 56.403 55.300 0.043 0.000 1.076 52 M CB -1.176 31.425 32.600 0.001 0.000 1.504 52 M HN 0.321 nan 8.290 nan 0.000 0.524 53 E N -0.379 119.925 120.200 0.173 0.000 2.338 53 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 53 E C 1.320 178.039 176.600 0.199 0.000 1.007 53 E CA 0.761 57.268 56.400 0.180 0.000 0.849 53 E CB -0.326 29.441 29.700 0.110 0.000 0.774 53 E HN 0.574 nan 8.360 nan 0.000 0.506 54 Q N 0.539 120.458 119.800 0.198 0.000 2.435 54 Q HA 0.010 4.350 4.340 -0.001 0.000 0.207 54 Q C -0.022 176.065 176.000 0.145 0.000 0.956 54 Q CA 0.414 56.317 55.803 0.167 0.000 0.917 54 Q CB 0.250 29.093 28.738 0.175 0.000 0.997 54 Q HN 0.251 nan 8.270 nan 0.000 0.497 55 E N 0.877 121.162 120.200 0.141 0.000 2.259 55 E HA 0.220 4.569 4.350 -0.001 0.000 0.281 55 E C 0.146 176.852 176.600 0.176 0.000 1.027 55 E CA -0.089 56.327 56.400 0.027 0.000 0.838 55 E CB 1.086 30.519 29.700 -0.446 0.000 1.066 55 E HN 0.190 nan 8.360 nan 0.000 0.401 56 G N 3.193 112.087 108.800 0.157 0.000 2.684 56 G HA2 0.093 4.053 3.960 -0.001 0.000 0.255 56 G HA3 0.093 4.053 3.960 -0.001 0.000 0.255 56 G C -1.302 173.768 174.900 0.283 0.000 1.219 56 G CA -0.828 44.394 45.100 0.202 0.000 0.901 56 G HN 0.330 nan 8.290 nan 0.000 0.548 57 P HA -0.118 nan 4.420 nan 0.000 0.220 57 P C 1.363 178.818 177.300 0.260 0.000 1.148 57 P CA 1.273 64.571 63.100 0.331 0.000 0.803 57 P CB 0.192 32.020 31.700 0.214 0.000 0.782 58 E N -0.233 120.075 120.200 0.180 0.000 2.150 58 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 58 E C 2.116 178.763 176.600 0.079 0.000 0.985 58 E CA 0.951 57.424 56.400 0.122 0.000 0.814 58 E CB -1.530 28.234 29.700 0.107 0.000 0.752 58 E HN 0.313 nan 8.360 nan 0.000 0.466 59 Y N 0.863 121.114 120.300 -0.083 0.000 2.114 59 Y HA -0.194 4.355 4.550 -0.001 0.000 0.284 59 Y C 1.948 177.632 175.900 -0.359 0.000 1.143 59 Y CA 2.012 59.935 58.100 -0.295 0.000 1.135 59 Y CB -0.627 37.532 38.460 -0.502 0.000 0.980 59 Y HN -0.040 nan 8.280 nan 0.000 0.499 60 W N 0.413 121.804 121.300 0.152 0.000 2.392 60 W HA -0.115 4.545 4.660 -0.001 0.000 0.279 60 W C 2.324 178.835 176.519 -0.014 0.000 1.225 60 W CA 1.077 58.460 57.345 0.063 0.000 1.233 60 W CB -0.294 29.265 29.460 0.166 0.000 1.122 60 W HN 0.127 nan 8.180 nan 0.000 0.561 61 E N 0.722 121.014 120.200 0.153 0.000 2.072 61 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 61 E C 2.046 178.632 176.600 -0.024 0.000 0.982 61 E CA 1.232 57.683 56.400 0.086 0.000 0.803 61 E CB -0.148 29.601 29.700 0.082 0.000 0.755 61 E HN 0.126 nan 8.360 nan 0.000 0.453 62 R N 0.191 120.618 120.500 -0.121 0.000 2.070 62 R HA -0.084 4.255 4.340 -0.001 0.000 0.233 62 R C 2.204 178.325 176.300 -0.300 0.000 1.137 62 R CA 1.449 57.430 56.100 -0.197 0.000 0.945 62 R CB -0.211 29.948 30.300 -0.235 0.000 0.845 62 R HN 0.164 nan 8.270 nan 0.000 0.430 63 E N -0.011 119.892 120.200 -0.495 0.000 2.085 63 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 63 E C 2.018 178.415 176.600 -0.337 0.000 0.994 63 E CA 1.517 57.516 56.400 -0.668 0.000 0.801 63 E CB -0.350 28.653 29.700 -1.161 0.000 0.743 63 E HN 0.311 nan 8.360 nan 0.000 0.453 64 T N 1.881 116.405 114.554 -0.050 0.000 2.708 64 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 64 T C 1.794 176.480 174.700 -0.023 0.000 1.037 64 T CA 1.108 63.282 62.100 0.122 0.000 1.146 64 T CB -0.046 68.962 68.868 0.233 0.000 0.865 64 T HN 0.059 nan 8.240 nan 0.000 0.435 65 Q N 1.225 120.994 119.800 -0.051 0.000 2.084 65 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 65 Q C 2.323 178.249 176.000 -0.123 0.000 0.978 65 Q CA 1.344 57.107 55.803 -0.066 0.000 0.844 65 Q CB -0.340 28.365 28.738 -0.055 0.000 0.898 65 Q HN 0.515 nan 8.270 nan 0.000 0.426 66 K N 0.460 120.756 120.400 -0.174 0.000 2.009 66 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 66 K C 2.119 178.599 176.600 -0.200 0.000 1.049 66 K CA 1.346 57.515 56.287 -0.196 0.000 0.929 66 K CB -0.275 32.068 32.500 -0.262 0.000 0.714 66 K HN 0.176 nan 8.250 nan 0.000 0.440 67 A N 2.119 124.788 122.820 -0.253 0.000 1.892 67 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 67 A C 1.934 179.285 177.584 -0.389 0.000 1.188 67 A CA 1.768 53.584 52.037 -0.368 0.000 0.631 67 A CB -0.395 18.079 19.000 -0.876 0.000 0.822 67 A HN 0.223 nan 8.150 nan 0.000 0.447 68 K N -0.995 119.222 120.400 -0.305 0.000 2.097 68 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 68 K C 2.125 178.642 176.600 -0.137 0.000 1.049 68 K CA 1.159 57.367 56.287 -0.132 0.000 0.933 68 K CB -0.470 32.019 32.500 -0.018 0.000 0.717 68 K HN 0.501 nan 8.250 nan 0.000 0.442 69 G N 1.757 110.472 108.800 -0.141 0.000 2.402 69 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 69 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 69 G C 1.380 176.183 174.900 -0.161 0.000 1.162 69 G CA 0.424 45.446 45.100 -0.130 0.000 0.777 69 G HN 0.211 nan 8.290 nan 0.000 0.539 70 N N 0.517 119.117 118.700 -0.168 0.000 2.188 70 N HA -0.080 4.659 4.740 -0.001 0.000 0.184 70 N C 2.048 177.400 175.510 -0.264 0.000 1.018 70 N CA 1.138 54.116 53.050 -0.120 0.000 0.858 70 N CB -0.234 38.302 38.487 0.081 0.000 0.989 70 N HN 0.614 nan 8.380 nan 0.000 0.426 71 E N 0.696 120.554 120.200 -0.570 0.000 2.077 71 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 71 E C 1.502 177.935 176.600 -0.278 0.000 0.989 71 E CA 1.013 56.941 56.400 -0.786 0.000 0.800 71 E CB 0.211 29.661 29.700 -0.416 0.000 0.746 71 E HN 0.207 nan 8.360 nan 0.000 0.452 72 Q N 0.285 119.979 119.800 -0.176 0.000 2.046 72 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 72 Q C 2.517 178.456 176.000 -0.101 0.000 0.975 72 Q CA 1.746 57.489 55.803 -0.101 0.000 0.836 72 Q CB -0.618 28.070 28.738 -0.083 0.000 0.896 72 Q HN 0.395 nan 8.270 nan 0.000 0.428 73 S N -0.056 115.548 115.700 -0.160 0.000 2.383 73 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 73 S C 1.796 176.265 174.600 -0.219 0.000 1.030 73 S CA 0.971 59.039 58.200 -0.220 0.000 1.002 73 S CB -0.518 62.488 63.200 -0.323 0.000 0.829 73 S HN 0.227 nan 8.310 nan 0.000 0.467 74 F N 1.963 121.865 119.950 -0.080 0.000 2.558 74 F HA 0.309 4.835 4.527 -0.001 0.000 0.298 74 F C 2.624 178.417 175.800 -0.011 0.000 1.119 74 F CA 0.226 58.220 58.000 -0.009 0.000 1.451 74 F CB -0.216 38.820 39.000 0.061 0.000 1.091 74 F HN 0.116 nan 8.300 nan 0.000 0.563 75 R N -0.488 120.075 120.500 0.106 0.000 2.090 75 R HA -0.066 4.273 4.340 -0.001 0.000 0.228 75 R C 2.139 178.456 176.300 0.029 0.000 1.110 75 R CA 1.252 57.394 56.100 0.069 0.000 0.973 75 R CB -0.655 29.663 30.300 0.029 0.000 0.869 75 R HN 0.158 nan 8.270 nan 0.000 0.440 76 V N 1.489 121.396 119.914 -0.012 0.000 2.307 76 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 76 V C 1.545 177.593 176.094 -0.077 0.000 1.045 76 V CA 1.825 64.095 62.300 -0.050 0.000 1.024 76 V CB -0.425 31.356 31.823 -0.071 0.000 0.651 76 V HN 0.212 nan 8.190 nan 0.000 0.449 77 D N 0.229 120.590 120.400 -0.066 0.000 2.133 77 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 77 D C 2.102 178.327 176.300 -0.125 0.000 0.997 77 D CA 1.310 55.249 54.000 -0.102 0.000 0.840 77 D CB -0.284 40.519 40.800 0.005 0.000 0.947 77 D HN 0.334 nan 8.370 nan 0.000 0.452 78 L N 0.114 121.329 121.223 -0.014 0.000 2.083 78 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 78 L C 2.629 179.461 176.870 -0.064 0.000 1.083 78 L CA 0.982 55.822 54.840 0.000 0.000 0.752 78 L CB -0.202 41.917 42.059 0.099 0.000 0.899 78 L HN -0.024 nan 8.230 nan 0.000 0.433 79 R N -0.503 119.956 120.500 -0.068 0.000 2.062 79 R HA -0.146 4.193 4.340 -0.001 0.000 0.231 79 R C 2.248 178.446 176.300 -0.169 0.000 1.136 79 R CA 2.010 58.061 56.100 -0.081 0.000 0.948 79 R CB -0.328 29.936 30.300 -0.059 0.000 0.845 79 R HN 0.257 nan 8.270 nan 0.000 0.430 80 T N 2.120 116.522 114.554 -0.252 0.000 2.635 80 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 80 T C 1.818 176.125 174.700 -0.655 0.000 1.040 80 T CA 1.648 63.474 62.100 -0.457 0.000 1.156 80 T CB -0.297 68.254 68.868 -0.530 0.000 0.863 80 T HN 0.209 nan 8.240 nan 0.000 0.430 81 L N 0.440 121.308 121.223 -0.592 0.000 2.261 81 L HA -0.073 4.266 4.340 -0.001 0.000 0.216 81 L C 2.474 179.251 176.870 -0.154 0.000 1.114 81 L CA 0.889 55.427 54.840 -0.504 0.000 0.777 81 L CB -0.651 40.915 42.059 -0.821 0.000 0.910 81 L HN 0.305 nan 8.230 nan 0.000 0.440 82 L N -0.660 120.469 121.223 -0.156 0.000 2.056 82 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 82 L C 2.639 179.516 176.870 0.012 0.000 1.078 82 L CA 1.366 56.178 54.840 -0.046 0.000 0.749 82 L CB -0.997 41.032 42.059 -0.049 0.000 0.901 82 L HN 0.310 nan 8.230 nan 0.000 0.433 83 G N -0.925 107.842 108.800 -0.054 0.000 2.453 83 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.215 83 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.215 83 G C 1.328 176.295 174.900 0.112 0.000 1.201 83 G CA 0.383 45.490 45.100 0.012 0.000 0.784 83 G HN 0.168 nan 8.290 nan 0.000 0.545 84 Y N 0.202 120.439 120.300 -0.105 0.000 2.139 84 Y HA -0.136 4.413 4.550 -0.001 0.000 0.282 84 Y C 2.395 178.126 175.900 -0.282 0.000 1.179 84 Y CA 0.546 58.504 58.100 -0.238 0.000 1.161 84 Y CB -1.060 37.172 38.460 -0.380 0.000 0.970 84 Y HN 0.344 nan 8.280 nan 0.000 0.511 85 Y N -0.536 119.855 120.300 0.152 0.000 2.466 85 Y HA 0.100 4.649 4.550 -0.001 0.000 0.272 85 Y C 0.944 176.891 175.900 0.078 0.000 1.169 85 Y CA 0.083 58.255 58.100 0.119 0.000 1.285 85 Y CB -0.398 38.156 38.460 0.157 0.000 1.078 85 Y HN 0.120 nan 8.280 nan 0.000 0.523 86 N N 1.513 120.314 118.700 0.168 0.000 2.727 86 N HA -0.224 4.516 4.740 -0.001 0.000 0.251 86 N C -1.076 174.504 175.510 0.115 0.000 1.040 86 N CA 0.514 53.631 53.050 0.112 0.000 0.712 86 N CB -0.870 37.670 38.487 0.089 0.000 0.912 86 N HN 0.492 nan 8.380 nan 0.000 0.545 87 Q N -0.403 119.462 119.800 0.110 0.000 2.297 87 Q HA 0.563 4.902 4.340 -0.001 0.000 0.268 87 Q C 0.039 176.087 176.000 0.081 0.000 1.045 87 Q CA -0.712 55.149 55.803 0.097 0.000 0.861 87 Q CB 1.428 30.209 28.738 0.071 0.000 1.344 87 Q HN 0.483 nan 8.270 nan 0.000 0.452 88 S N 0.064 115.823 115.700 0.099 0.000 2.601 88 S HA 0.191 4.661 4.470 -0.001 0.000 0.271 88 S C 0.531 175.193 174.600 0.103 0.000 1.305 88 S CA -0.697 57.555 58.200 0.086 0.000 1.022 88 S CB 1.043 64.288 63.200 0.074 0.000 0.940 88 S HN 0.570 nan 8.310 nan 0.000 0.525 89 K N 1.264 121.709 120.400 0.075 0.000 2.515 89 K HA -0.015 4.304 4.320 -0.001 0.000 0.196 89 K C 1.720 178.370 176.600 0.082 0.000 1.038 89 K CA 0.834 57.166 56.287 0.076 0.000 0.967 89 K CB -0.477 32.053 32.500 0.049 0.000 0.780 89 K HN 0.856 nan 8.250 nan 0.000 0.483 90 G N 0.811 109.656 108.800 0.076 0.000 2.880 90 G HA2 0.027 3.986 3.960 -0.001 0.000 0.209 90 G HA3 0.027 3.986 3.960 -0.001 0.000 0.209 90 G C 0.507 175.434 174.900 0.046 0.000 1.157 90 G CA -0.060 45.072 45.100 0.054 0.000 0.779 90 G HN 0.258 nan 8.290 nan 0.000 0.539 91 G N -0.259 108.590 108.800 0.082 0.000 2.437 91 G HA2 0.423 4.382 3.960 -0.001 0.000 0.319 91 G HA3 0.423 4.382 3.960 -0.001 0.000 0.319 91 G C -0.392 174.434 174.900 -0.123 0.000 1.158 91 G CA -0.156 44.926 45.100 -0.029 0.000 0.899 91 G HN 0.159 nan 8.290 nan 0.000 0.502 92 S N 0.049 115.576 115.700 -0.288 0.000 2.525 92 S HA 0.523 4.992 4.470 -0.001 0.000 0.278 92 S C -0.484 173.792 174.600 -0.540 0.000 1.234 92 S CA -0.696 57.362 58.200 -0.237 0.000 1.058 92 S CB 0.182 63.295 63.200 -0.145 0.000 0.983 92 S HN 0.572 nan 8.310 nan 0.000 0.495 93 H N 1.811 120.884 119.070 0.004 0.000 2.928 93 H HA 0.486 5.041 4.556 -0.001 0.000 0.371 93 H C -0.752 174.591 175.328 0.024 0.000 1.186 93 H CA -0.601 55.430 56.048 -0.028 0.000 1.134 93 H CB 1.990 31.797 29.762 0.074 0.000 1.824 93 H HN 0.552 nan 8.280 nan 0.000 0.554 94 T N 2.255 116.870 114.554 0.101 0.000 2.876 94 T HA 0.533 4.882 4.350 -0.001 0.000 0.289 94 T C 0.194 175.019 174.700 0.209 0.000 1.014 94 T CA -0.632 61.535 62.100 0.112 0.000 0.986 94 T CB 1.427 70.310 68.868 0.026 0.000 1.021 94 T HN 0.305 nan 8.240 nan 0.000 0.458 95 I N 2.462 123.148 120.570 0.193 0.000 2.436 95 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 95 I C -0.379 175.802 176.117 0.106 0.000 1.010 95 I CA -0.758 60.675 61.300 0.221 0.000 1.098 95 I CB 2.066 40.217 38.000 0.251 0.000 1.266 95 I HN 0.440 nan 8.210 nan 0.000 0.434 96 Q N 4.853 124.738 119.800 0.141 0.000 2.365 96 Q HA 0.768 5.107 4.340 -0.001 0.000 0.269 96 Q C -1.434 174.618 176.000 0.088 0.000 1.061 96 Q CA -0.810 55.046 55.803 0.088 0.000 0.816 96 Q CB 3.577 32.383 28.738 0.113 0.000 1.325 96 Q HN 0.391 nan 8.270 nan 0.000 0.446 97 V N 2.613 122.531 119.914 0.007 0.000 2.841 97 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 97 V C -0.826 175.252 176.094 -0.028 0.000 1.090 97 V CA -0.685 61.557 62.300 -0.097 0.000 0.930 97 V CB 2.130 33.813 31.823 -0.234 0.000 1.014 97 V HN 0.676 nan 8.190 nan 0.000 0.425 98 I N 2.697 123.252 120.570 -0.025 0.000 2.418 98 I HA 0.589 4.758 4.170 -0.001 0.000 0.287 98 I C -0.354 175.798 176.117 0.060 0.000 1.008 98 I CA -0.169 61.111 61.300 -0.034 0.000 1.104 98 I CB 1.989 39.994 38.000 0.008 0.000 1.264 98 I HN 0.648 nan 8.210 nan 0.000 0.438 99 S N 4.005 119.744 115.700 0.065 0.000 2.557 99 S HA 0.951 5.420 4.470 -0.001 0.000 0.291 99 S C -0.488 174.185 174.600 0.120 0.000 1.116 99 S CA -0.308 57.964 58.200 0.120 0.000 0.992 99 S CB 1.820 65.086 63.200 0.110 0.000 1.028 99 S HN 0.971 nan 8.310 nan 0.000 0.484 100 G N 1.245 109.987 108.800 -0.096 0.000 2.342 100 G HA2 0.539 4.498 3.960 -0.001 0.000 0.297 100 G HA3 0.539 4.498 3.960 -0.001 0.000 0.297 100 G C -1.030 173.533 174.900 -0.560 0.000 1.313 100 G CA 0.066 45.028 45.100 -0.231 0.000 0.830 100 G HN 1.690 nan 8.290 nan 0.000 0.506 101 c N -1.528 116.858 118.600 -0.357 0.000 3.239 101 c HA 0.933 5.502 4.570 -0.001 0.000 0.317 101 c C -0.884 173.166 174.090 -0.067 0.000 1.310 101 c CA -1.092 55.085 56.329 -0.254 0.000 1.371 101 c CB 1.259 43.685 42.510 -0.141 0.000 1.714 101 c HN 0.988 nan 8.230 nan 0.000 0.473 102 E N 0.655 120.862 120.200 0.011 0.000 2.293 102 E HA 0.689 5.038 4.350 -0.001 0.000 0.270 102 E C -0.711 175.924 176.600 0.058 0.000 0.879 102 E CA -0.738 55.711 56.400 0.082 0.000 0.756 102 E CB 2.541 32.325 29.700 0.139 0.000 1.208 102 E HN 0.916 nan 8.360 nan 0.000 0.428 103 V N -1.059 118.898 119.914 0.072 0.000 2.960 103 V HA 0.877 4.997 4.120 -0.001 0.000 0.315 103 V C 0.417 176.549 176.094 0.062 0.000 1.087 103 V CA -0.681 61.653 62.300 0.057 0.000 0.982 103 V CB 1.506 33.362 31.823 0.055 0.000 1.039 103 V HN 0.716 nan 8.190 nan 0.000 0.437 104 G N 0.791 109.617 108.800 0.043 0.000 2.535 104 G HA2 0.404 4.363 3.960 -0.001 0.000 0.282 104 G HA3 0.404 4.363 3.960 -0.001 0.000 0.282 104 G C 0.756 175.695 174.900 0.064 0.000 1.350 104 G CA 0.121 45.241 45.100 0.034 0.000 1.039 104 G HN 0.980 nan 8.290 nan 0.000 0.509 105 S N 0.186 115.916 115.700 0.049 0.000 2.447 105 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 105 S C 1.686 176.316 174.600 0.049 0.000 1.006 105 S CA 1.468 59.712 58.200 0.073 0.000 0.957 105 S CB -0.121 63.104 63.200 0.042 0.000 0.773 105 S HN 0.777 nan 8.310 nan 0.000 0.507 106 D N 0.168 120.584 120.400 0.026 0.000 2.339 106 D HA 0.212 4.851 4.640 -0.001 0.000 0.217 106 D C 1.230 177.532 176.300 0.002 0.000 1.050 106 D CA 0.663 54.668 54.000 0.009 0.000 0.856 106 D CB -0.542 40.259 40.800 0.002 0.000 0.922 106 D HN 0.365 nan 8.370 nan 0.000 0.518 107 G N 0.381 109.189 108.800 0.014 0.000 2.176 107 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 107 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 107 G C 0.250 175.146 174.900 -0.006 0.000 0.979 107 G CA -0.096 45.004 45.100 0.000 0.000 0.641 107 G HN 0.456 nan 8.290 nan 0.000 0.530 108 R N -0.609 119.891 120.500 -0.001 0.000 2.500 108 R HA 0.604 4.943 4.340 -0.001 0.000 0.277 108 R C 0.454 176.754 176.300 0.001 0.000 1.026 108 R CA -0.910 55.186 56.100 -0.006 0.000 1.058 108 R CB 1.066 31.362 30.300 -0.007 0.000 1.078 108 R HN 0.251 nan 8.270 nan 0.000 0.509 109 L N 3.024 124.243 121.223 -0.007 0.000 2.513 109 L HA -0.021 4.319 4.340 -0.001 0.000 0.272 109 L C 0.319 177.194 176.870 0.008 0.000 1.187 109 L CA 0.799 55.637 54.840 -0.003 0.000 0.895 109 L CB 0.293 42.342 42.059 -0.016 0.000 1.147 109 L HN 0.692 nan 8.230 nan 0.000 0.483 110 L N 4.943 126.179 121.223 0.022 0.000 2.221 110 L HA 0.246 4.585 4.340 -0.001 0.000 0.202 110 L C 0.762 177.658 176.870 0.043 0.000 1.074 110 L CA 0.329 55.187 54.840 0.030 0.000 0.795 110 L CB -0.102 41.980 42.059 0.039 0.000 0.960 110 L HN 0.833 nan 8.230 nan 0.000 0.458 111 R N -1.314 119.222 120.500 0.059 0.000 2.753 111 R HA 0.510 4.850 4.340 -0.001 0.000 0.272 111 R C -1.233 175.108 176.300 0.068 0.000 1.034 111 R CA -0.587 55.563 56.100 0.084 0.000 0.869 111 R CB 0.801 31.183 30.300 0.138 0.000 1.264 111 R HN -0.101 nan 8.270 nan 0.000 0.481 112 G N 0.722 109.557 108.800 0.059 0.000 2.533 112 G HA2 0.775 4.734 3.960 -0.001 0.000 0.304 112 G HA3 0.775 4.734 3.960 -0.001 0.000 0.304 112 G C -1.727 173.219 174.900 0.078 0.000 1.263 112 G CA -0.894 44.166 45.100 -0.066 0.000 0.964 112 G HN 0.662 nan 8.290 nan 0.000 0.479 113 Y N -1.925 118.422 120.300 0.078 0.000 2.592 113 Y HA 0.782 5.331 4.550 -0.001 0.000 0.334 113 Y C -0.846 175.124 175.900 0.117 0.000 1.136 113 Y CA -1.443 56.706 58.100 0.083 0.000 1.042 113 Y CB 1.905 40.406 38.460 0.068 0.000 1.325 113 Y HN 0.678 nan 8.280 nan 0.000 0.457 114 Q N 1.604 121.603 119.800 0.331 0.000 2.313 114 Q HA 0.514 4.853 4.340 -0.001 0.000 0.255 114 Q C -2.174 174.040 176.000 0.357 0.000 0.944 114 Q CA -0.414 55.564 55.803 0.292 0.000 0.881 114 Q CB 2.116 31.041 28.738 0.311 0.000 1.375 114 Q HN 0.799 nan 8.270 nan 0.000 0.422 115 Q N 2.545 122.499 119.800 0.257 0.000 2.331 115 Q HA 0.494 4.833 4.340 -0.001 0.000 0.272 115 Q C -1.524 174.619 176.000 0.238 0.000 1.062 115 Q CA -0.725 55.272 55.803 0.323 0.000 0.806 115 Q CB 2.277 31.161 28.738 0.243 0.000 1.312 115 Q HN 0.548 nan 8.270 nan 0.000 0.431 116 Y N 0.231 120.752 120.300 0.370 0.000 2.487 116 Y HA 0.822 5.372 4.550 -0.001 0.000 0.337 116 Y C -0.152 175.951 175.900 0.339 0.000 1.076 116 Y CA -0.787 57.530 58.100 0.361 0.000 1.115 116 Y CB 2.201 40.920 38.460 0.432 0.000 1.235 116 Y HN 0.696 nan 8.280 nan 0.000 0.468 117 A N 1.639 124.723 122.820 0.440 0.000 2.515 117 A HA 0.677 4.996 4.320 -0.001 0.000 0.298 117 A C -2.525 175.267 177.584 0.346 0.000 1.059 117 A CA -0.660 51.595 52.037 0.364 0.000 0.698 117 A CB 1.311 20.461 19.000 0.249 0.000 1.289 117 A HN 0.594 nan 8.150 nan 0.000 0.404 118 Y N 1.319 121.706 120.300 0.146 0.000 2.338 118 Y HA 0.452 5.002 4.550 -0.001 0.000 0.333 118 Y C -0.191 175.726 175.900 0.028 0.000 0.968 118 Y CA -1.070 57.054 58.100 0.039 0.000 1.123 118 Y CB 1.153 39.588 38.460 -0.042 0.000 1.165 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.298 124.518 120.400 -0.300 0.000 2.811 119 D HA -0.189 4.450 4.640 -0.001 0.000 0.231 119 D C 1.155 177.387 176.300 -0.113 0.000 1.157 119 D CA 1.957 55.781 54.000 -0.294 0.000 0.716 119 D CB -1.206 39.294 40.800 -0.500 0.000 1.077 119 D HN 1.272 nan 8.370 nan 0.000 0.428 120 G N -1.996 106.793 108.800 -0.018 0.000 2.157 120 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 120 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 120 G C 0.377 175.309 174.900 0.052 0.000 0.979 120 G CA 0.281 45.393 45.100 0.019 0.000 0.650 120 G HN 0.601 nan 8.290 nan 0.000 0.529 121 C N 1.016 120.364 119.300 0.081 0.000 2.563 121 C HA 0.602 5.061 4.460 -0.001 0.000 0.314 121 C C 0.171 175.282 174.990 0.201 0.000 1.199 121 C CA -1.088 58.001 59.018 0.118 0.000 1.564 121 C CB 1.333 29.131 27.740 0.097 0.000 2.173 121 C HN 0.477 nan 8.230 nan 0.000 0.485 122 D N 0.732 121.246 120.400 0.190 0.000 2.548 122 D HA 0.049 4.689 4.640 -0.001 0.000 0.231 122 D C -0.061 176.426 176.300 0.312 0.000 1.142 122 D CA 0.621 54.762 54.000 0.235 0.000 0.866 122 D CB 0.450 41.352 40.800 0.171 0.000 1.190 122 D HN 0.684 nan 8.370 nan 0.000 0.469 123 Y N 1.515 121.944 120.300 0.215 0.000 2.972 123 Y HA 0.430 4.979 4.550 -0.001 0.000 0.229 123 Y C -0.081 175.902 175.900 0.140 0.000 0.980 123 Y CA -0.094 58.123 58.100 0.195 0.000 1.475 123 Y CB 0.635 39.234 38.460 0.232 0.000 1.459 123 Y HN 0.423 nan 8.280 nan 0.000 0.460 124 I N 0.682 121.431 120.570 0.299 0.000 2.827 124 I HA 0.676 4.845 4.170 -0.001 0.000 0.298 124 I C -1.857 174.553 176.117 0.489 0.000 1.235 124 I CA -0.977 60.454 61.300 0.218 0.000 1.021 124 I CB 2.155 40.151 38.000 -0.007 0.000 1.259 124 I HN 0.198 nan 8.210 nan 0.000 0.427 125 A N 5.774 128.893 122.820 0.497 0.000 2.520 125 A HA 0.654 4.974 4.320 -0.001 0.000 0.298 125 A C -1.821 176.056 177.584 0.489 0.000 1.051 125 A CA -0.511 51.834 52.037 0.513 0.000 0.690 125 A CB 1.637 20.829 19.000 0.320 0.000 1.281 125 A HN 0.629 nan 8.150 nan 0.000 0.402 126 L N 1.852 123.296 121.223 0.368 0.000 2.380 126 L HA 0.317 4.656 4.340 -0.001 0.000 0.273 126 L C 0.091 176.959 176.870 -0.004 0.000 1.138 126 L CA 0.029 54.830 54.840 -0.065 0.000 0.832 126 L CB 0.211 42.164 42.059 -0.177 0.000 1.124 126 L HN 0.716 nan 8.230 nan 0.000 0.454 127 N N 2.591 121.237 118.700 -0.091 0.000 2.445 127 N HA 0.045 4.784 4.740 -0.001 0.000 0.264 127 N C 0.742 176.238 175.510 -0.023 0.000 1.227 127 N CA -0.337 52.699 53.050 -0.023 0.000 0.963 127 N CB 0.841 39.312 38.487 -0.027 0.000 1.188 127 N HN 0.559 nan 8.380 nan 0.000 0.491 128 E N 0.330 120.535 120.200 0.009 0.000 2.171 128 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 128 E C 0.981 177.579 176.600 -0.003 0.000 0.997 128 E CA 1.328 57.739 56.400 0.019 0.000 0.810 128 E CB -0.113 29.600 29.700 0.022 0.000 0.738 128 E HN 0.609 nan 8.360 nan 0.000 0.467 129 D N 0.888 121.274 120.400 -0.024 0.000 2.350 129 D HA -0.189 4.450 4.640 -0.001 0.000 0.216 129 D C 0.825 177.091 176.300 -0.056 0.000 0.968 129 D CA 0.438 54.418 54.000 -0.033 0.000 0.894 129 D CB -0.157 40.623 40.800 -0.033 0.000 0.909 129 D HN 0.300 nan 8.370 nan 0.000 0.520 130 L N -1.641 119.530 121.223 -0.087 0.000 4.429 130 L HA -0.294 4.045 4.340 -0.001 0.000 0.422 130 L C 1.104 177.875 176.870 -0.164 0.000 1.149 130 L CA 1.096 55.863 54.840 -0.121 0.000 0.972 130 L CB -1.536 40.486 42.059 -0.060 0.000 2.059 130 L HN 0.207 nan 8.230 nan 0.000 0.870 131 K N -1.192 119.101 120.400 -0.178 0.000 2.511 131 K HA 0.177 4.496 4.320 -0.001 0.000 0.206 131 K C 0.838 177.306 176.600 -0.220 0.000 1.333 131 K CA 0.920 57.114 56.287 -0.154 0.000 0.957 131 K CB 0.998 33.459 32.500 -0.066 0.000 1.172 131 K HN 0.440 nan 8.250 nan 0.000 0.547 132 T N -1.502 112.904 114.554 -0.248 0.000 2.942 132 T HA 0.539 4.888 4.350 -0.001 0.000 0.289 132 T C -0.917 173.580 174.700 -0.339 0.000 1.044 132 T CA -0.835 61.144 62.100 -0.202 0.000 1.023 132 T CB 1.230 70.083 68.868 -0.026 0.000 1.123 132 T HN 0.083 nan 8.240 nan 0.000 0.512 133 W N 0.029 121.398 121.300 0.115 0.000 2.647 133 W HA 0.633 5.292 4.660 -0.001 0.000 0.353 133 W C 0.109 176.671 176.519 0.072 0.000 1.080 133 W CA -0.746 56.677 57.345 0.130 0.000 1.208 133 W CB 1.996 31.555 29.460 0.164 0.000 1.396 133 W HN 0.748 nan 8.180 nan 0.000 0.573 134 T N 1.360 116.102 114.554 0.312 0.000 2.890 134 T HA 0.668 5.017 4.350 -0.001 0.000 0.295 134 T C -0.731 174.033 174.700 0.108 0.000 0.993 134 T CA -0.434 61.763 62.100 0.161 0.000 0.979 134 T CB 0.150 69.091 68.868 0.120 0.000 0.967 134 T HN 0.553 nan 8.240 nan 0.000 0.441 135 A N 3.176 125.997 122.820 0.002 0.000 2.304 135 A HA 0.788 5.107 4.320 -0.001 0.000 0.301 135 A C 1.310 178.845 177.584 -0.082 0.000 1.132 135 A CA -0.046 51.918 52.037 -0.121 0.000 0.819 135 A CB 0.565 19.419 19.000 -0.243 0.000 1.094 135 A HN 1.126 nan 8.150 nan 0.000 0.492 136 A N 1.149 123.908 122.820 -0.101 0.000 2.095 136 A HA 0.406 4.725 4.320 -0.001 0.000 0.212 136 A C 0.503 178.069 177.584 -0.029 0.000 1.162 136 A CA 1.400 53.425 52.037 -0.021 0.000 0.753 136 A CB -0.241 18.788 19.000 0.049 0.000 0.840 136 A HN 0.959 nan 8.150 nan 0.000 0.468 137 D N -4.001 116.339 120.400 -0.099 0.000 2.759 137 D HA 0.325 4.965 4.640 -0.001 0.000 0.321 137 D C 0.523 176.724 176.300 -0.166 0.000 1.267 137 D CA -0.641 53.316 54.000 -0.070 0.000 0.933 137 D CB -0.085 40.741 40.800 0.044 0.000 1.431 137 D HN -0.109 nan 8.370 nan 0.000 0.504 138 M N -0.031 119.482 119.600 -0.144 0.000 2.175 138 M HA 0.007 4.487 4.480 -0.001 0.000 0.264 138 M C 1.998 178.102 176.300 -0.327 0.000 1.063 138 M CA 1.869 57.045 55.300 -0.207 0.000 1.119 138 M CB -0.388 32.121 32.600 -0.151 0.000 1.377 138 M HN 0.613 nan 8.290 nan 0.000 0.415 139 A N 0.621 123.226 122.820 -0.360 0.000 1.865 139 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 139 A C 2.338 179.637 177.584 -0.475 0.000 1.191 139 A CA 2.020 53.763 52.037 -0.491 0.000 0.623 139 A CB -1.058 17.536 19.000 -0.678 0.000 0.826 139 A HN 0.497 nan 8.150 nan 0.000 0.444 140 A N -1.120 121.339 122.820 -0.601 0.000 2.125 140 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 140 A C 1.995 179.180 177.584 -0.665 0.000 1.156 140 A CA 1.598 53.027 52.037 -1.012 0.000 0.671 140 A CB -0.475 17.762 19.000 -1.272 0.000 0.794 140 A HN 0.535 nan 8.150 nan 0.000 0.459 141 L N -0.211 120.690 121.223 -0.537 0.000 2.217 141 L HA -0.018 4.321 4.340 -0.001 0.000 0.211 141 L C 2.107 178.564 176.870 -0.689 0.000 1.107 141 L CA 1.348 55.850 54.840 -0.563 0.000 0.783 141 L CB -0.405 41.403 42.059 -0.418 0.000 0.919 141 L HN 0.459 nan 8.230 nan 0.000 0.442 142 I N -1.563 118.660 120.570 -0.577 0.000 2.233 142 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 142 I C 2.119 177.970 176.117 -0.443 0.000 1.093 142 I CA 1.447 62.443 61.300 -0.506 0.000 1.380 142 I CB -0.754 36.781 38.000 -0.774 0.000 1.067 142 I HN 0.178 nan 8.210 nan 0.000 0.413 143 T N 0.761 115.013 114.554 -0.504 0.000 2.746 143 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 143 T C 1.913 176.106 174.700 -0.844 0.000 1.039 143 T CA 1.458 63.153 62.100 -0.677 0.000 1.142 143 T CB -0.217 68.193 68.868 -0.765 0.000 0.866 143 T HN 0.294 nan 8.240 nan 0.000 0.444 144 K N 0.227 120.209 120.400 -0.696 0.000 2.020 144 K HA -0.242 4.077 4.320 -0.001 0.000 0.212 144 K C 2.245 178.714 176.600 -0.219 0.000 1.050 144 K CA 1.693 57.687 56.287 -0.489 0.000 0.929 144 K CB -0.194 32.070 32.500 -0.394 0.000 0.714 144 K HN 0.380 nan 8.250 nan 0.000 0.443 145 H N 0.724 119.688 119.070 -0.176 0.000 2.353 145 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 145 H C 2.056 177.351 175.328 -0.055 0.000 1.090 145 H CA 1.413 57.408 56.048 -0.088 0.000 1.327 145 H CB -0.133 29.568 29.762 -0.101 0.000 1.383 145 H HN 0.269 nan 8.280 nan 0.000 0.508 146 K N -0.301 120.107 120.400 0.012 0.000 2.032 146 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 146 K C 2.169 178.872 176.600 0.173 0.000 1.048 146 K CA 1.278 57.594 56.287 0.048 0.000 0.927 146 K CB -0.130 32.365 32.500 -0.009 0.000 0.712 146 K HN 0.262 nan 8.250 nan 0.000 0.441 147 W N 1.783 122.979 121.300 -0.173 0.000 2.402 147 W HA -0.083 4.576 4.660 -0.001 0.000 0.286 147 W C 1.766 178.260 176.519 -0.042 0.000 1.221 147 W CA 0.659 57.869 57.345 -0.226 0.000 1.257 147 W CB -0.602 28.473 29.460 -0.643 0.000 1.120 147 W HN 0.235 nan 8.180 nan 0.000 0.551 148 E N -0.500 119.843 120.200 0.238 0.000 2.107 148 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 148 E C 2.048 178.749 176.600 0.168 0.000 0.982 148 E CA 0.980 57.530 56.400 0.250 0.000 0.809 148 E CB -0.306 29.541 29.700 0.246 0.000 0.756 148 E HN 0.348 nan 8.360 nan 0.000 0.459 149 Q N -0.164 119.712 119.800 0.128 0.000 2.172 149 Q HA -0.040 4.299 4.340 -0.001 0.000 0.200 149 Q C 2.070 178.117 176.000 0.079 0.000 0.964 149 Q CA 0.958 56.812 55.803 0.084 0.000 0.855 149 Q CB 0.074 28.846 28.738 0.058 0.000 0.918 149 Q HN 0.196 nan 8.270 nan 0.000 0.444 150 A N -0.186 122.690 122.820 0.094 0.000 2.016 150 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 150 A C 1.499 179.117 177.584 0.057 0.000 1.162 150 A CA 1.189 53.264 52.037 0.063 0.000 0.662 150 A CB -0.285 18.749 19.000 0.057 0.000 0.812 150 A HN 0.469 nan 8.150 nan 0.000 0.450 151 G N -0.544 108.313 108.800 0.095 0.000 2.142 151 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.225 151 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.225 151 G C 0.505 175.464 174.900 0.098 0.000 1.015 151 G CA 1.057 46.218 45.100 0.101 0.000 0.716 151 G HN 0.555 nan 8.290 nan 0.000 0.508 152 E N 0.675 120.932 120.200 0.094 0.000 2.058 152 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 152 E C 2.748 179.486 176.600 0.231 0.000 0.997 152 E CA 2.686 59.101 56.400 0.024 0.000 0.801 152 E CB -0.596 28.905 29.700 -0.331 0.000 0.746 152 E HN 1.119 nan 8.360 nan 0.000 0.450 153 A N 0.366 123.462 122.820 0.461 0.000 1.940 153 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 153 A C 2.204 179.839 177.584 0.084 0.000 1.176 153 A CA 2.053 54.233 52.037 0.239 0.000 0.631 153 A CB -0.809 18.228 19.000 0.062 0.000 0.814 153 A HN 0.433 nan 8.150 nan 0.000 0.446 154 E N -0.176 120.079 120.200 0.092 0.000 2.072 154 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 154 E C 2.205 178.836 176.600 0.051 0.000 0.985 154 E CA 1.388 57.820 56.400 0.053 0.000 0.801 154 E CB -0.216 29.515 29.700 0.052 0.000 0.750 154 E HN 0.565 nan 8.360 nan 0.000 0.452 155 R N -0.179 120.354 120.500 0.055 0.000 2.081 155 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 155 R C 2.287 178.626 176.300 0.065 0.000 1.131 155 R CA 1.426 57.551 56.100 0.041 0.000 0.960 155 R CB -0.354 29.950 30.300 0.007 0.000 0.856 155 R HN 0.326 nan 8.270 nan 0.000 0.436 156 L N 1.231 122.501 121.223 0.079 0.000 2.056 156 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 156 L C 2.532 179.482 176.870 0.134 0.000 1.078 156 L CA 1.679 56.590 54.840 0.118 0.000 0.749 156 L CB -0.546 41.597 42.059 0.139 0.000 0.901 156 L HN 0.106 nan 8.230 nan 0.000 0.433 157 R N -0.609 119.931 120.500 0.067 0.000 2.091 157 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 157 R C 2.174 178.501 176.300 0.044 0.000 1.136 157 R CA 1.489 57.610 56.100 0.034 0.000 0.959 157 R CB -0.383 29.919 30.300 0.003 0.000 0.856 157 R HN 0.486 nan 8.270 nan 0.000 0.437 158 A N 0.021 122.878 122.820 0.061 0.000 1.908 158 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 158 A C 2.029 179.659 177.584 0.076 0.000 1.181 158 A CA 1.549 53.620 52.037 0.056 0.000 0.627 158 A CB -0.943 18.094 19.000 0.061 0.000 0.818 158 A HN 0.652 nan 8.150 nan 0.000 0.445 159 Y N 0.552 120.858 120.300 0.010 0.000 2.114 159 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 159 Y C 1.944 177.859 175.900 0.026 0.000 1.143 159 Y CA 1.915 60.026 58.100 0.019 0.000 1.135 159 Y CB -0.410 38.054 38.460 0.006 0.000 0.980 159 Y HN 0.198 nan 8.280 nan 0.000 0.499 160 L N 0.094 121.261 121.223 -0.093 0.000 2.083 160 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 160 L C 2.248 179.015 176.870 -0.171 0.000 1.083 160 L CA 1.837 56.563 54.840 -0.190 0.000 0.752 160 L CB -0.515 41.532 42.059 -0.020 0.000 0.899 160 L HN 0.312 nan 8.230 nan 0.000 0.433 161 E N -0.529 119.613 120.200 -0.097 0.000 2.299 161 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 161 E C 1.815 178.367 176.600 -0.081 0.000 0.998 161 E CA 0.619 56.975 56.400 -0.073 0.000 0.851 161 E CB 0.154 29.831 29.700 -0.038 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.613 109.358 108.800 -0.092 0.000 2.543 162 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.221 162 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.221 162 G C 1.399 176.248 174.900 -0.084 0.000 1.902 162 G CA 0.462 45.521 45.100 -0.069 0.000 0.838 162 G HN 0.027 nan 8.290 nan 0.000 0.650 163 T N 0.559 115.081 114.554 -0.054 0.000 2.620 163 T HA -0.307 4.043 4.350 -0.001 0.000 0.267 163 T C 2.295 176.999 174.700 0.008 0.000 1.044 163 T CA 1.789 63.925 62.100 0.061 0.000 1.161 163 T CB -0.811 68.148 68.868 0.151 0.000 0.862 163 T HN 0.366 nan 8.240 nan 0.000 0.438 164 c N 0.907 119.262 118.600 -0.409 0.000 2.413 164 c HA -0.086 4.484 4.570 -0.001 0.000 0.277 164 c C 2.822 176.877 174.090 -0.058 0.000 1.228 164 c CA 0.926 57.071 56.329 -0.307 0.000 1.731 164 c CB -1.276 40.887 42.510 -0.578 0.000 2.042 164 c HN 0.429 nan 8.230 nan 0.000 0.468 165 V N 0.594 120.447 119.914 -0.101 0.000 2.295 165 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 165 V C 2.381 178.438 176.094 -0.061 0.000 1.049 165 V CA 2.500 64.765 62.300 -0.059 0.000 1.024 165 V CB -0.821 30.961 31.823 -0.069 0.000 0.648 165 V HN 0.608 nan 8.190 nan 0.000 0.447 166 E N -1.217 118.930 120.200 -0.088 0.000 2.051 166 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 166 E C 2.024 178.465 176.600 -0.266 0.000 0.991 166 E CA 1.836 58.127 56.400 -0.181 0.000 0.799 166 E CB -0.238 29.329 29.700 -0.220 0.000 0.748 166 E HN 0.710 nan 8.360 nan 0.000 0.449 167 W N 0.589 121.762 121.300 -0.211 0.000 2.402 167 W HA -0.104 4.555 4.660 -0.001 0.000 0.286 167 W C 2.115 178.287 176.519 -0.579 0.000 1.221 167 W CA 0.124 57.211 57.345 -0.430 0.000 1.257 167 W CB -0.227 29.067 29.460 -0.276 0.000 1.120 167 W HN 0.148 nan 8.180 nan 0.000 0.551 168 L N 1.095 122.325 121.223 0.011 0.000 2.017 168 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 168 L C 2.266 179.112 176.870 -0.039 0.000 1.073 168 L CA 1.884 56.776 54.840 0.086 0.000 0.745 168 L CB -0.944 41.176 42.059 0.101 0.000 0.894 168 L HN -0.080 nan 8.230 nan 0.000 0.432 169 R N -0.755 119.684 120.500 -0.102 0.000 2.091 169 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 169 R C 2.489 178.688 176.300 -0.169 0.000 1.136 169 R CA 1.796 57.817 56.100 -0.132 0.000 0.959 169 R CB -0.450 29.768 30.300 -0.137 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.437 170 R N -0.060 120.290 120.500 -0.249 0.000 2.075 170 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 170 R C 1.767 178.006 176.300 -0.101 0.000 1.126 170 R CA 1.503 57.453 56.100 -0.251 0.000 0.963 170 R CB -0.199 29.838 30.300 -0.437 0.000 0.858 170 R HN 0.187 nan 8.270 nan 0.000 0.435 171 Y N 1.020 121.341 120.300 0.034 0.000 2.145 171 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 171 Y C 2.206 177.906 175.900 -0.334 0.000 1.145 171 Y CA 1.009 59.108 58.100 -0.002 0.000 1.148 171 Y CB -0.739 37.745 38.460 0.040 0.000 0.981 171 Y HN 0.029 nan 8.280 nan 0.000 0.507 172 L N -0.133 121.002 121.223 -0.147 0.000 2.127 172 L HA -0.257 4.082 4.340 -0.001 0.000 0.211 172 L C 2.540 179.245 176.870 -0.276 0.000 1.089 172 L CA 1.617 56.278 54.840 -0.298 0.000 0.757 172 L CB -0.445 41.436 42.059 -0.297 0.000 0.899 172 L HN 0.167 nan 8.230 nan 0.000 0.434 173 K N -0.018 120.272 120.400 -0.184 0.000 1.991 173 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 173 K C 1.914 178.442 176.600 -0.119 0.000 1.045 173 K CA 1.393 57.596 56.287 -0.139 0.000 0.937 173 K CB 0.047 32.483 32.500 -0.107 0.000 0.720 173 K HN 0.223 nan 8.250 nan 0.000 0.438 174 N N -0.126 118.537 118.700 -0.062 0.000 2.289 174 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 174 N C 1.203 176.686 175.510 -0.045 0.000 1.016 174 N CA 1.311 54.379 53.050 0.030 0.000 0.872 174 N CB -0.087 38.521 38.487 0.201 0.000 0.973 174 N HN 0.343 nan 8.380 nan 0.000 0.433 175 G N 0.360 108.916 108.800 -0.406 0.000 3.774 175 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.287 175 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.287 175 G C 1.041 175.565 174.900 -0.628 0.000 1.030 175 G CA -0.287 44.290 45.100 -0.872 0.000 0.824 175 G HN 0.278 nan 8.290 nan 0.000 0.518 176 N N 1.686 120.179 118.700 -0.345 0.000 2.192 176 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 176 N C 2.068 177.489 175.510 -0.149 0.000 1.013 176 N CA 1.482 54.396 53.050 -0.228 0.000 0.863 176 N CB -0.503 37.895 38.487 -0.149 0.000 0.990 176 N HN 0.199 nan 8.380 nan 0.000 0.430 177 A N 0.014 122.761 122.820 -0.121 0.000 1.972 177 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 177 A C 2.262 179.814 177.584 -0.053 0.000 1.169 177 A CA 1.915 53.919 52.037 -0.054 0.000 0.635 177 A CB -0.812 18.177 19.000 -0.018 0.000 0.810 177 A HN 0.471 nan 8.150 nan 0.000 0.446 178 T N -0.180 114.306 114.554 -0.113 0.000 2.904 178 T HA 0.118 4.468 4.350 -0.001 0.000 0.243 178 T C 1.782 176.422 174.700 -0.101 0.000 1.024 178 T CA 1.007 63.051 62.100 -0.093 0.000 1.158 178 T CB -0.321 68.541 68.868 -0.009 0.000 0.867 178 T HN 0.304 nan 8.240 nan 0.000 0.429 179 L N 0.821 121.946 121.223 -0.164 0.000 2.201 179 L HA 0.119 4.458 4.340 -0.001 0.000 0.212 179 L C 1.692 178.641 176.870 0.132 0.000 1.105 179 L CA 0.985 55.822 54.840 -0.006 0.000 0.775 179 L CB -0.440 41.498 42.059 -0.203 0.000 0.913 179 L HN 0.214 nan 8.230 nan 0.000 0.440 180 L N -0.036 121.211 121.223 0.040 0.000 2.700 180 L HA 0.160 4.499 4.340 -0.001 0.000 0.234 180 L C 1.144 178.093 176.870 0.130 0.000 1.156 180 L CA -0.284 54.612 54.840 0.093 0.000 0.946 180 L CB -0.297 41.767 42.059 0.007 0.000 1.216 180 L HN 0.286 nan 8.230 nan 0.000 0.493 181 R N -0.429 120.169 120.500 0.163 0.000 2.583 181 R HA 0.439 4.779 4.340 -0.001 0.000 0.268 181 R C -0.777 175.694 176.300 0.286 0.000 1.101 181 R CA -0.261 55.941 56.100 0.170 0.000 1.180 181 R CB 0.747 31.114 30.300 0.111 0.000 1.128 181 R HN -0.189 nan 8.270 nan 0.000 0.568 182 T N 1.448 116.152 114.554 0.251 0.000 3.078 182 T HA 0.167 4.516 4.350 -0.001 0.000 0.328 182 T C -1.664 173.218 174.700 0.303 0.000 0.987 182 T CA -0.751 61.532 62.100 0.305 0.000 1.049 182 T CB 0.996 69.985 68.868 0.203 0.000 1.011 182 T HN 0.506 nan 8.240 nan 0.000 0.463 183 D N 2.384 123.014 120.400 0.384 0.000 2.295 183 D HA 0.320 4.960 4.640 -0.001 0.000 0.248 183 D C 0.081 176.561 176.300 0.301 0.000 1.154 183 D CA -0.099 54.076 54.000 0.292 0.000 0.857 183 D CB 1.257 42.220 40.800 0.272 0.000 1.117 183 D HN 0.283 nan 8.370 nan 0.000 0.468 184 S N 3.635 119.465 115.700 0.217 0.000 2.548 184 S HA 0.303 4.773 4.470 -0.001 0.000 0.277 184 S C -1.974 172.691 174.600 0.109 0.000 1.315 184 S CA -1.040 57.263 58.200 0.171 0.000 1.050 184 S CB 0.942 64.227 63.200 0.141 0.000 0.918 184 S HN 0.374 nan 8.310 nan 0.000 0.497 185 P HA 0.233 nan 4.420 nan 0.000 0.272 185 P C -1.065 176.291 177.300 0.092 0.000 1.230 185 P CA -0.452 62.701 63.100 0.088 0.000 0.788 185 P CB 0.604 32.236 31.700 -0.114 0.000 0.949 186 K N 0.741 121.229 120.400 0.147 0.000 2.376 186 K HA 0.680 4.999 4.320 -0.001 0.000 0.257 186 K C -0.537 176.176 176.600 0.188 0.000 0.939 186 K CA -0.670 55.695 56.287 0.131 0.000 0.809 186 K CB 2.221 34.793 32.500 0.121 0.000 1.121 186 K HN 0.517 nan 8.250 nan 0.000 0.425 187 A N 2.733 125.648 122.820 0.158 0.000 2.350 187 A HA 0.749 5.068 4.320 -0.001 0.000 0.318 187 A C -1.086 176.669 177.584 0.285 0.000 1.132 187 A CA -0.546 51.609 52.037 0.197 0.000 0.811 187 A CB 0.971 20.008 19.000 0.061 0.000 1.313 187 A HN 0.946 nan 8.150 nan 0.000 0.454 188 H N -1.660 117.514 119.070 0.175 0.000 3.060 188 H HA 0.558 5.113 4.556 -0.001 0.000 0.330 188 H C -2.259 173.252 175.328 0.304 0.000 1.305 188 H CA -0.671 55.486 56.048 0.182 0.000 1.209 188 H CB 0.244 30.085 29.762 0.131 0.000 1.913 188 H HN 0.525 nan 8.280 nan 0.000 0.534 189 V N 1.935 122.030 119.914 0.303 0.000 2.667 189 V HA 0.565 4.684 4.120 -0.001 0.000 0.308 189 V C 0.526 176.869 176.094 0.416 0.000 1.048 189 V CA -0.184 62.326 62.300 0.350 0.000 0.928 189 V CB 1.631 33.723 31.823 0.449 0.000 1.004 189 V HN 1.042 nan 8.190 nan 0.000 0.444 190 T N -0.582 114.155 114.554 0.304 0.000 2.924 190 T HA 0.549 4.899 4.350 -0.001 0.000 0.291 190 T C -0.822 173.761 174.700 -0.195 0.000 1.045 190 T CA -0.633 61.550 62.100 0.138 0.000 1.015 190 T CB 1.876 70.825 68.868 0.135 0.000 1.103 190 T HN 0.753 nan 8.240 nan 0.000 0.496 191 H N 0.625 119.328 119.070 -0.611 0.000 2.524 191 H HA 0.404 4.960 4.556 -0.001 0.000 0.353 191 H C -1.065 173.739 175.328 -0.873 0.000 1.136 191 H CA -0.606 54.896 56.048 -0.910 0.000 1.193 191 H CB 1.240 30.163 29.762 -1.399 0.000 1.558 191 H HN 0.674 nan 8.280 nan 0.000 0.515 192 H N 2.241 120.952 119.070 -0.598 0.000 2.934 192 H HA 0.141 4.696 4.556 -0.001 0.000 0.340 192 H C -0.473 174.580 175.328 -0.458 0.000 1.008 192 H CA -0.628 55.192 56.048 -0.379 0.000 1.317 192 H CB 1.792 31.398 29.762 -0.262 0.000 1.670 192 H HN 0.526 nan 8.280 nan 0.000 0.516 193 S N 2.994 118.582 115.700 -0.187 0.000 2.576 193 S HA 0.428 4.897 4.470 -0.001 0.000 0.276 193 S C 0.634 175.153 174.600 -0.134 0.000 1.339 193 S CA -0.381 57.712 58.200 -0.178 0.000 1.039 193 S CB 1.001 64.154 63.200 -0.078 0.000 0.902 193 S HN 0.446 nan 8.310 nan 0.000 0.516 194 R N 1.016 121.433 120.500 -0.137 0.000 2.836 194 R HA 0.505 4.844 4.340 -0.001 0.000 0.269 194 R C -2.983 173.266 176.300 -0.084 0.000 1.010 194 R CA -2.078 53.956 56.100 -0.110 0.000 0.930 194 R CB 0.727 30.948 30.300 -0.131 0.000 1.218 194 R HN 0.352 nan 8.270 nan 0.000 0.473 195 P HA 0.021 nan 4.420 nan 0.000 0.274 195 P C -0.891 176.376 177.300 -0.054 0.000 1.237 195 P CA -0.017 63.052 63.100 -0.052 0.000 0.793 195 P CB 0.492 32.166 31.700 -0.044 0.000 0.977 196 E N 0.936 121.110 120.200 -0.042 0.000 2.372 196 E HA -0.240 4.109 4.350 -0.001 0.000 0.254 196 E C -0.905 175.667 176.600 -0.046 0.000 1.102 196 E CA 0.198 56.575 56.400 -0.039 0.000 0.740 196 E CB -1.899 27.778 29.700 -0.039 0.000 1.292 196 E HN 0.609 nan 8.360 nan 0.000 0.394 197 D N -0.240 120.133 120.400 -0.045 0.000 2.692 197 D HA -0.220 4.419 4.640 -0.001 0.000 0.233 197 D C -0.470 175.786 176.300 -0.073 0.000 1.172 197 D CA 1.904 55.875 54.000 -0.049 0.000 0.636 197 D CB -0.325 40.456 40.800 -0.032 0.000 1.028 197 D HN 0.398 nan 8.370 nan 0.000 0.419 198 K N -0.714 119.626 120.400 -0.100 0.000 2.395 198 K HA 0.790 5.109 4.320 -0.001 0.000 0.247 198 K C -0.491 175.987 176.600 -0.203 0.000 0.973 198 K CA -1.139 55.062 56.287 -0.143 0.000 0.828 198 K CB 2.619 35.040 32.500 -0.132 0.000 1.272 198 K HN 0.002 nan 8.250 nan 0.000 0.439 199 V N -2.142 117.600 119.914 -0.287 0.000 2.925 199 V HA 0.573 4.692 4.120 -0.001 0.000 0.311 199 V C -0.742 175.089 176.094 -0.438 0.000 1.104 199 V CA -0.705 61.331 62.300 -0.440 0.000 0.954 199 V CB 1.940 33.334 31.823 -0.716 0.000 1.022 199 V HN 0.673 nan 8.190 nan 0.000 0.427 200 T N 5.237 119.541 114.554 -0.417 0.000 2.733 200 T HA 0.634 4.983 4.350 -0.001 0.000 0.294 200 T C -0.304 174.170 174.700 -0.377 0.000 0.956 200 T CA -0.082 61.823 62.100 -0.325 0.000 0.987 200 T CB 0.500 69.258 68.868 -0.183 0.000 0.920 200 T HN 0.601 nan 8.240 nan 0.000 0.470 201 L N 4.044 125.023 121.223 -0.407 0.000 2.282 201 L HA 0.616 4.956 4.340 -0.001 0.000 0.288 201 L C 0.315 177.116 176.870 -0.115 0.000 1.033 201 L CA -0.788 53.856 54.840 -0.327 0.000 0.807 201 L CB 1.380 43.109 42.059 -0.550 0.000 1.209 201 L HN 0.424 nan 8.230 nan 0.000 0.423 202 R N 2.777 123.322 120.500 0.076 0.000 2.480 202 R HA 0.477 4.816 4.340 -0.001 0.000 0.306 202 R C -1.402 175.031 176.300 0.222 0.000 0.958 202 R CA -0.402 55.754 56.100 0.094 0.000 0.861 202 R CB 1.684 31.858 30.300 -0.210 0.000 1.171 202 R HN 0.690 nan 8.270 nan 0.000 0.445 203 c N 6.410 125.167 118.600 0.261 0.000 2.281 203 c HA 0.596 5.166 4.570 -0.001 0.000 0.325 203 c C -1.083 172.979 174.090 -0.046 0.000 1.282 203 c CA -0.612 55.765 56.329 0.080 0.000 1.640 203 c CB -0.531 41.860 42.510 -0.198 0.000 2.288 203 c HN 0.901 nan 8.230 nan 0.000 0.507 204 W N 4.181 125.426 121.300 -0.092 0.000 2.551 204 W HA 0.636 5.295 4.660 -0.002 0.000 0.330 204 W C -0.011 176.529 176.519 0.034 0.000 1.063 204 W CA -0.386 56.938 57.345 -0.035 0.000 1.222 204 W CB 1.467 30.734 29.460 -0.322 0.000 1.349 204 W HN 0.904 nan 8.180 nan 0.000 0.536 205 A N 4.114 127.181 122.820 0.411 0.000 2.353 205 A HA 0.885 5.204 4.320 -0.001 0.000 0.299 205 A C -1.381 176.533 177.584 0.548 0.000 1.089 205 A CA -0.612 51.626 52.037 0.336 0.000 0.736 205 A CB 0.626 19.701 19.000 0.126 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.060 122.565 121.223 0.470 0.000 2.309 206 L HA 0.787 5.126 4.340 -0.001 0.000 0.261 206 L C 1.147 178.201 176.870 0.307 0.000 1.021 206 L CA -0.589 54.481 54.840 0.383 0.000 0.823 206 L CB 1.784 44.005 42.059 0.272 0.000 1.366 206 L HN 1.211 nan 8.230 nan 0.000 0.423 207 G N 1.429 110.305 108.800 0.127 0.000 2.356 207 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.296 207 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.296 207 G C -0.414 174.572 174.900 0.143 0.000 1.022 207 G CA 0.791 45.933 45.100 0.070 0.000 0.961 207 G HN 0.561 nan 8.290 nan 0.000 0.510 208 F N -1.962 118.063 119.950 0.126 0.000 2.541 208 F HA 0.898 5.424 4.527 -0.001 0.000 0.331 208 F C -0.334 175.680 175.800 0.357 0.000 1.057 208 F CA -2.802 55.250 58.000 0.086 0.000 0.975 208 F CB 1.459 40.303 39.000 -0.260 0.000 1.246 208 F HN 0.156 nan 8.300 nan 0.000 0.484 209 Y N 1.129 121.717 120.300 0.480 0.000 2.424 209 Y HA 0.461 5.011 4.550 -0.001 0.000 0.323 209 Y C -3.068 173.167 175.900 0.559 0.000 1.174 209 Y CA -2.313 56.094 58.100 0.511 0.000 1.060 209 Y CB 2.283 40.948 38.460 0.342 0.000 1.314 209 Y HN 0.427 nan 8.280 nan 0.000 0.439 210 P HA 0.194 nan 4.420 nan 0.000 0.271 210 P C -0.146 177.179 177.300 0.042 0.000 1.244 210 P CA 0.827 63.654 63.100 -0.456 0.000 0.793 210 P CB 0.834 32.334 31.700 -0.334 0.000 0.984 211 A N 0.446 123.063 122.820 -0.340 0.000 2.019 211 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 211 A C 0.904 178.515 177.584 0.046 0.000 1.164 211 A CA 1.261 53.047 52.037 -0.418 0.000 0.644 211 A CB -1.381 16.932 19.000 -1.145 0.000 0.805 211 A HN 0.606 nan 8.150 nan 0.000 0.449 212 D N -0.503 119.889 120.400 -0.015 0.000 2.412 212 D HA 0.394 5.034 4.640 -0.001 0.000 0.257 212 D C -0.402 175.943 176.300 0.076 0.000 1.217 212 D CA 0.515 54.512 54.000 -0.005 0.000 0.897 212 D CB 0.096 40.850 40.800 -0.077 0.000 1.132 212 D HN 0.334 nan 8.370 nan 0.000 0.493 213 I N 1.908 122.487 120.570 0.015 0.000 3.093 213 I HA 0.391 4.561 4.170 -0.001 0.000 0.308 213 I C -1.336 174.765 176.117 -0.028 0.000 1.303 213 I CA -0.470 60.806 61.300 -0.039 0.000 0.975 213 I CB 2.360 40.119 38.000 -0.401 0.000 1.286 213 I HN 0.209 nan 8.210 nan 0.000 0.459 214 T N 5.882 120.453 114.554 0.027 0.000 2.890 214 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 214 T C -0.883 173.897 174.700 0.132 0.000 0.993 214 T CA -0.335 61.815 62.100 0.083 0.000 0.979 214 T CB 1.033 69.963 68.868 0.102 0.000 0.967 214 T HN 0.272 nan 8.240 nan 0.000 0.441 215 L N 4.083 125.338 121.223 0.053 0.000 2.313 215 L HA 0.736 5.076 4.340 -0.001 0.000 0.283 215 L C 0.304 177.208 176.870 0.057 0.000 1.013 215 L CA -0.634 54.215 54.840 0.014 0.000 0.816 215 L CB 1.748 43.785 42.059 -0.037 0.000 1.236 215 L HN 0.757 nan 8.230 nan 0.000 0.419 216 T N -1.854 112.738 114.554 0.065 0.000 2.903 216 T HA 0.520 4.870 4.350 -0.001 0.000 0.299 216 T C -1.312 173.444 174.700 0.092 0.000 1.093 216 T CA -0.754 61.427 62.100 0.135 0.000 1.002 216 T CB 1.435 70.424 68.868 0.200 0.000 1.127 216 T HN 0.400 nan 8.240 nan 0.000 0.488 217 W N 0.983 122.397 121.300 0.191 0.000 2.573 217 W HA 0.614 5.273 4.660 -0.001 0.000 0.326 217 W C 0.133 176.789 176.519 0.229 0.000 1.049 217 W CA -0.513 56.965 57.345 0.222 0.000 1.220 217 W CB 2.067 31.646 29.460 0.199 0.000 1.373 217 W HN 0.694 nan 8.180 nan 0.000 0.507 218 Q N 2.189 122.322 119.800 0.556 0.000 2.458 218 Q HA 0.776 5.115 4.340 -0.001 0.000 0.282 218 Q C -1.737 174.375 176.000 0.187 0.000 1.106 218 Q CA -1.434 54.564 55.803 0.326 0.000 0.814 218 Q CB 3.004 31.900 28.738 0.263 0.000 1.425 218 Q HN 0.387 nan 8.270 nan 0.000 0.437 219 L N 1.367 122.602 121.223 0.019 0.000 2.526 219 L HA 0.406 4.745 4.340 -0.001 0.000 0.263 219 L C -1.276 175.543 176.870 -0.085 0.000 0.943 219 L CA -0.149 54.578 54.840 -0.189 0.000 0.859 219 L CB 1.909 43.740 42.059 -0.380 0.000 1.313 219 L HN 0.642 nan 8.230 nan 0.000 0.406 220 N N 3.963 122.609 118.700 -0.091 0.000 2.710 220 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 220 N C 1.050 176.542 175.510 -0.030 0.000 1.059 220 N CA 1.682 54.693 53.050 -0.064 0.000 0.720 220 N CB -1.013 37.437 38.487 -0.062 0.000 0.983 220 N HN 1.378 nan 8.380 nan 0.000 0.544 221 G N -0.822 107.972 108.800 -0.010 0.000 2.304 221 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.252 221 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.252 221 G C -0.107 174.788 174.900 -0.007 0.000 1.014 221 G CA 0.833 45.929 45.100 -0.006 0.000 0.619 221 G HN 0.784 nan 8.290 nan 0.000 0.525 222 E N 1.165 121.366 120.200 0.002 0.000 2.249 222 E HA 0.589 4.938 4.350 -0.001 0.000 0.280 222 E C -0.432 176.195 176.600 0.045 0.000 1.016 222 E CA -0.775 55.632 56.400 0.012 0.000 0.830 222 E CB 1.213 30.920 29.700 0.011 0.000 1.081 222 E HN 0.478 nan 8.360 nan 0.000 0.395 223 E N 3.083 123.310 120.200 0.045 0.000 2.223 223 E HA 0.087 4.436 4.350 -0.001 0.000 0.282 223 E C -0.125 176.540 176.600 0.108 0.000 1.046 223 E CA -0.241 56.213 56.400 0.090 0.000 0.857 223 E CB 0.816 30.550 29.700 0.057 0.000 1.055 223 E HN 0.491 nan 8.360 nan 0.000 0.409 224 L N 4.780 126.104 121.223 0.168 0.000 2.672 224 L HA 0.045 4.384 4.340 -0.001 0.000 0.238 224 L C 1.064 178.019 176.870 0.142 0.000 1.392 224 L CA -0.326 54.609 54.840 0.158 0.000 1.238 224 L CB -0.650 41.536 42.059 0.211 0.000 1.548 224 L HN 0.622 nan 8.230 nan 0.000 0.423 225 I N 0.375 121.007 120.570 0.103 0.000 2.163 225 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 225 I C 2.696 178.851 176.117 0.063 0.000 1.085 225 I CA 1.590 62.938 61.300 0.080 0.000 1.347 225 I CB -0.410 37.618 38.000 0.047 0.000 1.044 225 I HN 0.564 nan 8.210 nan 0.000 0.408 226 Q N 0.120 119.951 119.800 0.051 0.000 2.224 226 Q HA -0.183 4.156 4.340 -0.001 0.000 0.203 226 Q C 0.413 176.435 176.000 0.038 0.000 0.970 226 Q CA 1.273 57.098 55.803 0.036 0.000 0.865 226 Q CB 0.032 28.787 28.738 0.029 0.000 0.922 226 Q HN 0.541 nan 8.270 nan 0.000 0.445 227 D N 0.104 120.536 120.400 0.053 0.000 2.395 227 D HA 0.138 4.777 4.640 -0.001 0.000 0.226 227 D C -0.097 176.226 176.300 0.038 0.000 1.146 227 D CA 0.246 54.270 54.000 0.040 0.000 0.830 227 D CB 0.158 40.987 40.800 0.048 0.000 0.958 227 D HN 0.296 nan 8.370 nan 0.000 0.501 228 M N 0.536 120.175 119.600 0.064 0.000 2.472 228 M HA 0.256 4.735 4.480 -0.001 0.000 0.331 228 M C -0.073 176.269 176.300 0.069 0.000 1.170 228 M CA -0.704 54.651 55.300 0.092 0.000 1.009 228 M CB 2.551 35.248 32.600 0.163 0.000 1.672 228 M HN -0.317 nan 8.290 nan 0.000 0.453 229 E N 2.307 122.568 120.200 0.100 0.000 2.214 229 E HA 0.785 5.134 4.350 -0.001 0.000 0.274 229 E C -1.967 174.666 176.600 0.056 0.000 0.977 229 E CA -0.572 55.889 56.400 0.103 0.000 0.827 229 E CB 1.567 31.392 29.700 0.208 0.000 1.130 229 E HN 0.513 nan 8.360 nan 0.000 0.394 230 L N 3.861 124.987 121.223 -0.162 0.000 2.592 230 L HA 0.486 4.826 4.340 -0.001 0.000 0.258 230 L C -1.521 175.001 176.870 -0.580 0.000 0.926 230 L CA -0.802 53.811 54.840 -0.378 0.000 0.885 230 L CB 1.813 43.778 42.059 -0.158 0.000 1.380 230 L HN 0.443 nan 8.230 nan 0.000 0.415 231 V N 0.258 119.634 119.914 -0.896 0.000 2.834 231 V HA 0.653 4.772 4.120 -0.001 0.000 0.313 231 V C 0.031 175.907 176.094 -0.364 0.000 1.060 231 V CA -0.687 61.212 62.300 -0.668 0.000 0.989 231 V CB 1.579 32.884 31.823 -0.863 0.000 1.041 231 V HN 0.840 nan 8.190 nan 0.000 0.459 232 E N 1.324 121.393 120.200 -0.219 0.000 2.398 232 E HA 0.207 4.557 4.350 -0.001 0.000 0.263 232 E C -0.038 176.520 176.600 -0.071 0.000 1.046 232 E CA -0.173 56.156 56.400 -0.119 0.000 0.908 232 E CB 0.530 30.182 29.700 -0.080 0.000 0.963 232 E HN 0.819 nan 8.360 nan 0.000 0.431 233 T N 3.576 118.122 114.554 -0.013 0.000 2.934 233 T HA 0.064 4.413 4.350 -0.001 0.000 0.306 233 T C 0.254 175.024 174.700 0.117 0.000 1.042 233 T CA 0.224 62.376 62.100 0.086 0.000 1.145 233 T CB 0.056 68.985 68.868 0.102 0.000 0.982 233 T HN 0.420 nan 8.240 nan 0.000 0.544 234 R N 2.821 123.442 120.500 0.202 0.000 2.686 234 R HA 0.531 4.871 4.340 -0.001 0.000 0.283 234 R C -3.243 173.230 176.300 0.289 0.000 0.978 234 R CA -2.535 53.700 56.100 0.225 0.000 0.897 234 R CB 1.326 31.707 30.300 0.135 0.000 1.192 234 R HN 0.283 nan 8.270 nan 0.000 0.457 235 P HA 0.030 nan 4.420 nan 0.000 0.271 235 P C -0.214 177.023 177.300 -0.104 0.000 1.220 235 P CA -0.056 62.978 63.100 -0.111 0.000 0.768 235 P CB 1.415 33.099 31.700 -0.025 0.000 0.848 236 A N 2.725 125.422 122.820 -0.205 0.000 2.423 236 A HA 0.481 4.800 4.320 -0.001 0.000 0.246 236 A C 1.518 179.047 177.584 -0.092 0.000 1.278 236 A CA 0.475 52.454 52.037 -0.097 0.000 0.903 236 A CB -0.901 18.052 19.000 -0.078 0.000 0.997 236 A HN 0.679 nan 8.150 nan 0.000 0.510 237 G N 0.526 109.257 108.800 -0.117 0.000 2.213 237 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.236 237 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.236 237 G C 0.250 175.094 174.900 -0.092 0.000 0.991 237 G CA 0.629 45.678 45.100 -0.084 0.000 0.629 237 G HN 0.861 nan 8.290 nan 0.000 0.517 238 D N -0.839 119.487 120.400 -0.123 0.000 2.563 238 D HA 0.446 5.086 4.640 -0.001 0.000 0.237 238 D C 1.505 177.723 176.300 -0.136 0.000 1.282 238 D CA 0.541 54.479 54.000 -0.105 0.000 0.816 238 D CB -0.262 40.490 40.800 -0.080 0.000 1.066 238 D HN 1.576 nan 8.370 nan 0.000 0.501 239 G N 0.294 108.974 108.800 -0.200 0.000 2.175 239 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 239 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 239 G C 0.430 175.137 174.900 -0.322 0.000 0.982 239 G CA 0.450 45.413 45.100 -0.228 0.000 0.641 239 G HN 0.837 nan 8.290 nan 0.000 0.527 240 T N -1.728 112.598 114.554 -0.380 0.000 2.938 240 T HA 0.846 5.195 4.350 -0.001 0.000 0.285 240 T C -0.214 174.042 174.700 -0.740 0.000 1.028 240 T CA -0.881 61.020 62.100 -0.332 0.000 1.005 240 T CB 2.354 71.143 68.868 -0.131 0.000 1.157 240 T HN 0.434 nan 8.240 nan 0.000 0.550 241 F N 0.075 119.767 119.950 -0.430 0.000 2.654 241 F HA 0.699 5.225 4.527 -0.001 0.000 0.334 241 F C 0.121 175.409 175.800 -0.854 0.000 1.078 241 F CA -0.962 56.679 58.000 -0.599 0.000 0.986 241 F CB 2.147 40.773 39.000 -0.623 0.000 1.362 241 F HN 0.906 nan 8.300 nan 0.000 0.498 242 Q N 0.502 120.226 119.800 -0.126 0.000 2.511 242 Q HA 0.723 5.062 4.340 -0.001 0.000 0.289 242 Q C -1.859 174.397 176.000 0.426 0.000 1.021 242 Q CA -1.220 54.733 55.803 0.251 0.000 0.785 242 Q CB 3.572 32.500 28.738 0.316 0.000 1.472 242 Q HN 0.639 nan 8.270 nan 0.000 0.411 243 K N 0.608 121.305 120.400 0.494 0.000 2.597 243 K HA 0.493 4.812 4.320 -0.001 0.000 0.282 243 K C -1.993 174.721 176.600 0.190 0.000 0.975 243 K CA -0.588 55.844 56.287 0.241 0.000 0.867 243 K CB 1.858 34.487 32.500 0.215 0.000 1.465 243 K HN 0.842 nan 8.250 nan 0.000 0.417 244 W N 0.577 121.789 121.300 -0.147 0.000 3.083 244 W HA 0.822 5.481 4.660 -0.001 0.000 0.333 244 W C -2.007 174.389 176.519 -0.205 0.000 1.217 244 W CA -1.049 56.071 57.345 -0.375 0.000 1.170 244 W CB 1.413 30.234 29.460 -1.064 0.000 1.437 244 W HN 0.706 nan 8.180 nan 0.000 0.557 245 A N 2.139 125.164 122.820 0.341 0.000 2.459 245 A HA 0.715 5.034 4.320 -0.001 0.000 0.296 245 A C -0.859 177.093 177.584 0.614 0.000 1.039 245 A CA -0.436 51.827 52.037 0.377 0.000 0.698 245 A CB 1.521 20.663 19.000 0.236 0.000 1.261 245 A HN 0.908 nan 8.150 nan 0.000 0.405 246 S N 0.217 116.215 115.700 0.496 0.000 2.634 246 S HA 0.885 5.354 4.470 -0.001 0.000 0.296 246 S C -0.990 173.564 174.600 -0.075 0.000 1.104 246 S CA -0.805 57.528 58.200 0.222 0.000 0.920 246 S CB 1.747 65.002 63.200 0.092 0.000 1.111 246 S HN 1.959 nan 8.310 nan 0.000 0.493 247 V N 1.193 120.847 119.914 -0.434 0.000 2.777 247 V HA 0.542 4.662 4.120 -0.001 0.000 0.306 247 V C -1.428 174.373 176.094 -0.489 0.000 1.112 247 V CA -0.626 61.386 62.300 -0.480 0.000 0.917 247 V CB 2.062 33.447 31.823 -0.730 0.000 1.018 247 V HN 0.941 nan 8.190 nan 0.000 0.426 248 V N 7.357 127.069 119.914 -0.338 0.000 2.385 248 V HA 0.516 4.635 4.120 -0.001 0.000 0.269 248 V C 0.225 176.098 176.094 -0.368 0.000 1.043 248 V CA 0.082 62.188 62.300 -0.323 0.000 0.906 248 V CB 1.257 32.955 31.823 -0.207 0.000 0.995 248 V HN 0.869 nan 8.190 nan 0.000 0.467 249 V N 4.113 123.751 119.914 -0.461 0.000 3.103 249 V HA 0.783 4.903 4.120 -0.001 0.000 0.318 249 V C -2.804 173.120 176.094 -0.282 0.000 1.114 249 V CA -2.993 59.017 62.300 -0.484 0.000 1.020 249 V CB 2.048 33.318 31.823 -0.922 0.000 1.085 249 V HN 0.624 nan 8.190 nan 0.000 0.446 250 P HA 0.277 nan 4.420 nan 0.000 0.271 250 P C -0.577 176.663 177.300 -0.101 0.000 1.216 250 P CA -0.247 62.793 63.100 -0.101 0.000 0.771 250 P CB 0.464 32.143 31.700 -0.036 0.000 0.864 251 L N 3.435 124.612 121.223 -0.077 0.000 2.499 251 L HA 0.292 4.632 4.340 -0.001 0.000 0.273 251 L C 1.397 178.252 176.870 -0.026 0.000 1.195 251 L CA 1.796 56.610 54.840 -0.044 0.000 0.882 251 L CB -1.059 40.982 42.059 -0.029 0.000 1.133 251 L HN 0.785 nan 8.230 nan 0.000 0.483 252 G N 3.326 112.123 108.800 -0.005 0.000 2.195 252 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.246 252 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.246 252 G C 0.975 175.813 174.900 -0.103 0.000 0.984 252 G CA 0.463 45.552 45.100 -0.018 0.000 0.633 252 G HN 0.709 nan 8.290 nan 0.000 0.525 253 K N 0.401 120.719 120.400 -0.137 0.000 2.374 253 K HA 0.283 4.602 4.320 -0.001 0.000 0.202 253 K C 1.832 178.323 176.600 -0.181 0.000 1.040 253 K CA 0.729 56.832 56.287 -0.306 0.000 1.085 253 K CB 0.229 32.643 32.500 -0.142 0.000 0.873 253 K HN 0.329 nan 8.250 nan 0.000 0.539 254 E N 0.951 121.128 120.200 -0.038 0.000 2.065 254 E HA -0.237 4.112 4.350 -0.001 0.000 0.201 254 E C 1.671 178.427 176.600 0.259 0.000 1.016 254 E CA 1.379 57.836 56.400 0.096 0.000 0.818 254 E CB -0.038 29.777 29.700 0.191 0.000 0.749 254 E HN 0.172 nan 8.360 nan 0.000 0.453 255 Q N -0.529 119.387 119.800 0.193 0.000 2.389 255 Q HA -0.193 4.146 4.340 -0.001 0.000 0.213 255 Q C 1.653 177.916 176.000 0.437 0.000 0.989 255 Q CA 1.126 57.093 55.803 0.273 0.000 0.891 255 Q CB -0.156 28.705 28.738 0.205 0.000 0.923 255 Q HN 0.480 nan 8.270 nan 0.000 0.455 256 Y N -1.313 119.141 120.300 0.257 0.000 2.286 256 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 256 Y C 0.563 176.531 175.900 0.114 0.000 1.124 256 Y CA -0.358 57.819 58.100 0.128 0.000 1.178 256 Y CB -0.734 37.736 38.460 0.017 0.000 1.010 256 Y HN 0.017 nan 8.280 nan 0.000 0.536 257 Y N 1.126 121.632 120.300 0.344 0.000 2.425 257 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 257 Y C 1.012 177.215 175.900 0.506 0.000 1.157 257 Y CA -0.655 57.676 58.100 0.385 0.000 1.372 257 Y CB 0.426 39.029 38.460 0.238 0.000 1.253 257 Y HN -0.131 nan 8.280 nan 0.000 0.536 258 T N -0.184 114.723 114.554 0.588 0.000 2.907 258 T HA 0.518 4.868 4.350 -0.001 0.000 0.292 258 T C -0.982 173.684 174.700 -0.057 0.000 1.043 258 T CA -0.949 61.300 62.100 0.249 0.000 1.003 258 T CB 1.400 70.308 68.868 0.067 0.000 1.084 258 T HN 0.778 nan 8.240 nan 0.000 0.483 259 c N 3.723 121.986 118.600 -0.562 0.000 2.329 259 c HA 0.631 5.201 4.570 -0.001 0.000 0.329 259 c C -0.494 173.190 174.090 -0.678 0.000 1.275 259 c CA -0.381 55.429 56.329 -0.865 0.000 1.726 259 c CB -0.764 41.060 42.510 -1.143 0.000 2.291 259 c HN 0.999 nan 8.230 nan 0.000 0.514 260 H N 4.334 123.223 119.070 -0.302 0.000 2.505 260 H HA 0.492 5.048 4.556 -0.001 0.000 0.338 260 H C -0.810 174.289 175.328 -0.383 0.000 1.057 260 H CA -0.350 55.510 56.048 -0.314 0.000 1.202 260 H CB 1.853 31.498 29.762 -0.196 0.000 1.466 260 H HN 0.479 nan 8.280 nan 0.000 0.499 261 V N 4.915 124.586 119.914 -0.406 0.000 2.384 261 V HA 0.205 4.325 4.120 -0.001 0.000 0.287 261 V C -0.868 174.947 176.094 -0.465 0.000 1.020 261 V CA -0.725 61.382 62.300 -0.322 0.000 0.850 261 V CB 0.684 32.376 31.823 -0.219 0.000 0.987 261 V HN 0.594 nan 8.190 nan 0.000 0.436 262 Y N 3.803 124.085 120.300 -0.031 0.000 2.341 262 Y HA 0.766 5.315 4.550 -0.001 0.000 0.338 262 Y C -0.011 175.899 175.900 0.016 0.000 0.965 262 Y CA -0.487 57.607 58.100 -0.009 0.000 1.108 262 Y CB 1.711 40.158 38.460 -0.023 0.000 1.180 262 Y HN 0.808 nan 8.280 nan 0.000 0.458 263 H N 0.651 119.736 119.070 0.025 0.000 3.068 263 H HA 0.161 4.716 4.556 -0.001 0.000 0.342 263 H C 0.235 175.571 175.328 0.014 0.000 1.284 263 H CA -0.832 55.201 56.048 -0.026 0.000 1.181 263 H CB 1.599 31.302 29.762 -0.098 0.000 1.898 263 H HN 0.671 nan 8.280 nan 0.000 0.540 264 Q N 1.634 121.138 119.800 -0.494 0.000 2.226 264 Q HA -0.027 4.312 4.340 -0.001 0.000 0.204 264 Q C 1.232 177.196 176.000 -0.060 0.000 0.975 264 Q CA 1.492 57.150 55.803 -0.241 0.000 0.866 264 Q CB -0.029 28.554 28.738 -0.259 0.000 0.915 264 Q HN 0.667 nan 8.270 nan 0.000 0.440 265 G N 1.075 109.926 108.800 0.085 0.000 2.848 265 G HA2 0.181 4.141 3.960 -0.001 0.000 0.208 265 G HA3 0.181 4.141 3.960 -0.001 0.000 0.208 265 G C 0.194 175.192 174.900 0.162 0.000 1.152 265 G CA -0.226 45.003 45.100 0.216 0.000 0.789 265 G HN 0.179 nan 8.290 nan 0.000 0.531 266 L N 1.506 122.806 121.223 0.128 0.000 2.324 266 L HA 0.291 4.630 4.340 -0.001 0.000 0.274 266 L C -1.200 175.702 176.870 0.052 0.000 1.012 266 L CA -1.846 53.040 54.840 0.077 0.000 0.859 266 L CB 2.279 44.371 42.059 0.055 0.000 1.224 266 L HN -0.088 nan 8.230 nan 0.000 0.429 267 P HA -0.134 nan 4.420 nan 0.000 0.218 267 P C -0.054 177.267 177.300 0.035 0.000 1.148 267 P CA 1.226 64.347 63.100 0.035 0.000 0.822 267 P CB 0.555 32.273 31.700 0.031 0.000 0.784 268 E N -0.261 119.955 120.200 0.027 0.000 2.256 268 E HA 0.400 4.749 4.350 -0.001 0.000 0.268 268 E C -2.677 173.918 176.600 -0.009 0.000 0.877 268 E CA -2.648 53.765 56.400 0.022 0.000 0.757 268 E CB 1.557 31.267 29.700 0.018 0.000 1.183 268 E HN -0.004 nan 8.360 nan 0.000 0.418 269 P HA -0.029 nan 4.420 nan 0.000 0.266 269 P C -0.728 176.470 177.300 -0.171 0.000 1.195 269 P CA 0.195 63.176 63.100 -0.199 0.000 0.768 269 P CB 0.494 31.956 31.700 -0.396 0.000 0.838 270 L N 2.341 123.436 121.223 -0.212 0.000 2.395 270 L HA 0.332 4.671 4.340 -0.001 0.000 0.269 270 L C 0.506 177.233 176.870 -0.239 0.000 1.133 270 L CA 0.319 55.058 54.840 -0.168 0.000 0.812 270 L CB 0.523 42.497 42.059 -0.141 0.000 1.125 270 L HN 0.330 nan 8.230 nan 0.000 0.452 271 T N 3.841 118.266 114.554 -0.216 0.000 2.881 271 T HA 0.652 5.001 4.350 -0.001 0.000 0.291 271 T C -0.604 173.956 174.700 -0.233 0.000 0.990 271 T CA -0.479 61.413 62.100 -0.348 0.000 0.976 271 T CB 1.377 70.089 68.868 -0.260 0.000 0.970 271 T HN 0.120 nan 8.240 nan 0.000 0.438 272 L N 2.484 123.547 121.223 -0.267 0.000 2.301 272 L HA 0.781 5.120 4.340 -0.001 0.000 0.264 272 L C 0.232 177.081 176.870 -0.034 0.000 1.016 272 L CA -0.883 53.886 54.840 -0.119 0.000 0.821 272 L CB 1.695 43.697 42.059 -0.094 0.000 1.346 272 L HN 0.439 nan 8.230 nan 0.000 0.429 273 R N -0.847 119.707 120.500 0.089 0.000 2.764 273 R HA 0.363 4.702 4.340 -0.001 0.000 0.270 273 R C -1.608 174.860 176.300 0.279 0.000 1.014 273 R CA -0.788 55.450 56.100 0.229 0.000 0.904 273 R CB 2.003 32.408 30.300 0.176 0.000 1.236 273 R HN 0.597 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.406 121.300 0.177 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.415 57.345 0.117 0.000 1.226 274 W CB 0.000 29.528 29.460 0.114 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535