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 1oo5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 D N 0.531 120.920 120.400 -0.018 0.000 2.274 2 D HA 0.337 4.976 4.640 -0.001 0.000 0.239 2 D C 0.800 177.089 176.300 -0.019 0.000 1.104 2 D CA -0.405 53.585 54.000 -0.016 0.000 0.840 2 D CB 1.198 41.990 40.800 -0.012 0.000 1.100 2 D HN 0.336 nan 8.370 nan 0.000 0.477 3 I N 4.848 125.406 120.570 -0.019 0.000 2.335 3 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 3 I C 1.548 177.654 176.117 -0.018 0.000 1.129 3 I CA 1.072 62.358 61.300 -0.022 0.000 1.402 3 I CB -0.061 37.927 38.000 -0.020 0.000 1.069 3 I HN 0.616 nan 8.210 nan 0.000 0.424 4 I N -0.052 120.510 120.570 -0.013 0.000 2.226 4 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 4 I C 2.569 178.680 176.117 -0.011 0.000 1.100 4 I CA 1.390 62.684 61.300 -0.009 0.000 1.374 4 I CB -1.679 36.317 38.000 -0.005 0.000 1.057 4 I HN 0.218 nan 8.210 nan 0.000 0.413 5 S N 1.226 116.919 115.700 -0.012 0.000 2.359 5 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 5 S C 2.197 176.787 174.600 -0.015 0.000 1.035 5 S CA 1.622 59.815 58.200 -0.011 0.000 1.018 5 S CB -1.142 62.051 63.200 -0.011 0.000 0.876 5 S HN 0.478 nan 8.310 nan 0.000 0.448 6 V N 1.721 121.621 119.914 -0.022 0.000 2.594 6 V HA -0.041 4.079 4.120 -0.001 0.000 0.253 6 V C 2.207 178.282 176.094 -0.032 0.000 1.069 6 V CA 1.724 64.004 62.300 -0.032 0.000 1.082 6 V CB -1.078 30.718 31.823 -0.044 0.000 0.680 6 V HN 0.453 nan 8.190 nan 0.000 0.469 7 A N -0.030 122.775 122.820 -0.024 0.000 1.968 7 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 7 A C 2.114 179.691 177.584 -0.011 0.000 1.169 7 A CA 1.760 53.785 52.037 -0.020 0.000 0.638 7 A CB -0.458 18.534 19.000 -0.014 0.000 0.812 7 A HN 0.611 nan 8.150 nan 0.000 0.446 8 L N -1.496 119.722 121.223 -0.008 0.000 2.375 8 L HA 0.036 4.376 4.340 -0.001 0.000 0.215 8 L C 2.256 179.126 176.870 -0.000 0.000 1.108 8 L CA 0.826 55.665 54.840 -0.002 0.000 0.830 8 L CB -0.085 41.972 42.059 -0.002 0.000 0.959 8 L HN 0.241 nan 8.230 nan 0.000 0.457 9 K N 0.340 120.738 120.400 -0.004 0.000 2.242 9 K HA 0.017 4.337 4.320 -0.001 0.000 0.200 9 K C 0.739 177.350 176.600 0.018 0.000 1.050 9 K CA -0.088 56.200 56.287 0.002 0.000 0.981 9 K CB 0.157 32.654 32.500 -0.005 0.000 0.795 9 K HN 0.236 nan 8.250 nan 0.000 0.477 10 R N 2.084 122.578 120.500 -0.011 0.000 2.734 10 R HA 0.020 4.360 4.340 -0.001 0.000 0.266 10 R C -0.077 176.227 176.300 0.006 0.000 1.044 10 R CA 0.143 56.216 56.100 -0.046 0.000 1.128 10 R CB 0.133 30.382 30.300 -0.086 0.000 1.010 10 R HN 0.166 nan 8.270 nan 0.000 0.461 11 H N -1.141 117.859 119.070 -0.117 0.000 2.966 11 H HA 0.305 4.861 4.556 -0.001 0.000 0.330 11 H C -1.412 173.843 175.328 -0.122 0.000 1.292 11 H CA -1.088 54.891 56.048 -0.116 0.000 1.127 11 H CB 1.444 31.119 29.762 -0.146 0.000 1.863 11 H HN 0.548 nan 8.280 nan 0.000 0.543 12 S N 1.431 117.116 115.700 -0.024 0.000 2.409 12 S HA 0.164 4.634 4.470 -0.001 0.000 0.308 12 S C -0.323 174.241 174.600 -0.061 0.000 1.080 12 S CA -0.357 57.801 58.200 -0.070 0.000 1.081 12 S CB -0.241 62.966 63.200 0.011 0.000 1.009 12 S HN 0.518 nan 8.310 nan 0.000 0.502 13 T N 4.999 119.387 114.554 -0.277 0.000 2.871 13 T HA 0.050 4.399 4.350 -0.001 0.000 0.296 13 T C 1.158 175.695 174.700 -0.272 0.000 0.998 13 T CA -0.048 61.846 62.100 -0.344 0.000 1.162 13 T CB 0.339 68.730 68.868 -0.795 0.000 0.947 13 T HN 0.377 nan 8.240 nan 0.000 0.536 14 K N 1.140 121.377 120.400 -0.272 0.000 2.358 14 K HA 0.424 4.744 4.320 -0.001 0.000 0.197 14 K C 0.345 176.912 176.600 -0.056 0.000 1.025 14 K CA 0.007 56.190 56.287 -0.173 0.000 1.104 14 K CB 0.801 33.051 32.500 -0.415 0.000 0.855 14 K HN 0.642 nan 8.250 nan 0.000 0.531 15 A N 0.898 123.629 122.820 -0.149 0.000 2.480 15 A HA 0.608 4.928 4.320 -0.001 0.000 0.289 15 A C -1.400 176.105 177.584 -0.131 0.000 1.044 15 A CA -0.723 51.304 52.037 -0.016 0.000 0.761 15 A CB 0.424 19.445 19.000 0.035 0.000 1.289 15 A HN 0.042 nan 8.150 nan 0.000 0.401 16 F N 0.700 120.687 119.950 0.063 0.000 2.397 16 F HA 0.406 4.933 4.527 -0.000 0.000 0.331 16 F C 0.668 176.500 175.800 0.052 0.000 1.090 16 F CA -0.001 58.037 58.000 0.064 0.000 1.065 16 F CB 1.678 40.706 39.000 0.047 0.000 1.184 16 F HN 0.674 nan 8.300 nan 0.000 0.499 17 D N 2.001 122.533 120.400 0.219 0.000 2.402 17 D HA 0.338 4.977 4.640 -0.001 0.000 0.235 17 D C 0.916 177.301 176.300 0.143 0.000 1.226 17 D CA 0.104 54.180 54.000 0.127 0.000 0.918 17 D CB 0.974 41.813 40.800 0.066 0.000 1.043 17 D HN 0.627 nan 8.370 nan 0.000 0.506 18 A N 2.988 125.879 122.820 0.118 0.000 2.042 18 A HA -0.238 4.081 4.320 -0.001 0.000 0.222 18 A C 2.186 179.811 177.584 0.070 0.000 1.167 18 A CA 1.911 54.001 52.037 0.090 0.000 0.649 18 A CB -0.501 18.540 19.000 0.068 0.000 0.809 18 A HN 0.555 nan 8.150 nan 0.000 0.457 19 S N -0.476 115.259 115.700 0.059 0.000 2.395 19 S HA -0.020 4.449 4.470 -0.001 0.000 0.225 19 S C 0.897 175.524 174.600 0.045 0.000 1.027 19 S CA 0.336 58.561 58.200 0.041 0.000 0.965 19 S CB -0.235 62.978 63.200 0.022 0.000 0.812 19 S HN 0.538 nan 8.310 nan 0.000 0.482 20 K N 1.853 122.289 120.400 0.060 0.000 2.349 20 K HA 0.298 4.618 4.320 -0.001 0.000 0.288 20 K C -0.630 176.051 176.600 0.135 0.000 1.058 20 K CA -0.079 56.248 56.287 0.067 0.000 0.953 20 K CB 1.059 33.581 32.500 0.036 0.000 0.997 20 K HN 0.079 nan 8.250 nan 0.000 0.477 21 K N 1.726 122.190 120.400 0.106 0.000 2.280 21 K HA 0.475 4.794 4.320 -0.001 0.000 0.234 21 K C -0.374 176.283 176.600 0.094 0.000 1.028 21 K CA -0.677 55.672 56.287 0.104 0.000 0.882 21 K CB 0.999 33.545 32.500 0.078 0.000 1.194 21 K HN 0.343 nan 8.250 nan 0.000 0.458 22 L N 1.830 123.058 121.223 0.007 0.000 2.326 22 L HA 0.299 4.639 4.340 -0.001 0.000 0.278 22 L C -0.051 176.786 176.870 -0.056 0.000 1.092 22 L CA -0.507 54.277 54.840 -0.094 0.000 0.810 22 L CB 1.404 43.219 42.059 -0.406 0.000 1.153 22 L HN 0.706 nan 8.230 nan 0.000 0.439 23 T N 2.850 117.381 114.554 -0.038 0.000 2.855 23 T HA 0.041 4.391 4.350 -0.001 0.000 0.314 23 T C -1.519 173.162 174.700 -0.032 0.000 1.077 23 T CA -0.911 61.177 62.100 -0.021 0.000 1.095 23 T CB 0.426 69.283 68.868 -0.019 0.000 0.987 23 T HN 0.527 nan 8.240 nan 0.000 0.546 24 P HA -0.070 nan 4.420 nan 0.000 0.226 24 P C 1.148 178.441 177.300 -0.011 0.000 1.153 24 P CA 0.825 63.928 63.100 0.005 0.000 0.777 24 P CB 0.301 32.008 31.700 0.011 0.000 0.794 25 E N 0.822 121.008 120.200 -0.024 0.000 2.033 25 E HA -0.159 4.191 4.350 -0.001 0.000 0.189 25 E C 2.062 178.631 176.600 -0.051 0.000 0.979 25 E CA 0.729 57.110 56.400 -0.031 0.000 0.802 25 E CB -0.341 29.341 29.700 -0.029 0.000 0.763 25 E HN 0.176 nan 8.360 nan 0.000 0.449 26 Q N 0.093 119.851 119.800 -0.069 0.000 2.226 26 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 26 Q C 2.111 178.028 176.000 -0.139 0.000 0.975 26 Q CA 1.197 56.937 55.803 -0.106 0.000 0.866 26 Q CB -0.093 28.575 28.738 -0.117 0.000 0.915 26 Q HN 0.362 nan 8.270 nan 0.000 0.440 27 A N 0.729 123.467 122.820 -0.137 0.000 1.969 27 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 27 A C 1.893 179.465 177.584 -0.020 0.000 1.169 27 A CA 1.516 53.483 52.037 -0.116 0.000 0.635 27 A CB -0.198 18.823 19.000 0.034 0.000 0.810 27 A HN 0.204 nan 8.150 nan 0.000 0.445 28 E N -0.256 119.929 120.200 -0.025 0.000 2.112 28 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 28 E C 2.083 178.665 176.600 -0.030 0.000 0.979 28 E CA 1.158 57.548 56.400 -0.017 0.000 0.814 28 E CB -0.269 29.423 29.700 -0.014 0.000 0.762 28 E HN 0.659 nan 8.360 nan 0.000 0.460 29 Q N -0.449 119.321 119.800 -0.050 0.000 2.170 29 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 29 Q C 1.662 177.628 176.000 -0.057 0.000 0.976 29 Q CA 1.042 56.808 55.803 -0.061 0.000 0.858 29 Q CB 0.003 28.691 28.738 -0.084 0.000 0.907 29 Q HN 0.297 nan 8.270 nan 0.000 0.433 30 I N 0.883 121.424 120.570 -0.049 0.000 2.252 30 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 30 I C 1.766 177.903 176.117 0.034 0.000 1.102 30 I CA 1.623 62.938 61.300 0.026 0.000 1.385 30 I CB -0.729 37.295 38.000 0.040 0.000 1.064 30 I HN 0.177 nan 8.210 nan 0.000 0.414 31 K N -0.247 120.125 120.400 -0.047 0.000 2.155 31 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 31 K C 1.976 178.513 176.600 -0.104 0.000 1.052 31 K CA 1.427 57.636 56.287 -0.131 0.000 0.948 31 K CB -0.306 32.140 32.500 -0.091 0.000 0.728 31 K HN 0.267 nan 8.250 nan 0.000 0.448 32 T N 2.199 116.744 114.554 -0.016 0.000 2.746 32 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 32 T C 1.876 176.640 174.700 0.108 0.000 1.039 32 T CA 0.901 63.051 62.100 0.082 0.000 1.142 32 T CB -0.126 68.768 68.868 0.044 0.000 0.866 32 T HN 0.106 nan 8.240 nan 0.000 0.444 33 L N 0.308 121.548 121.223 0.029 0.000 2.093 33 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 33 L C 2.405 179.258 176.870 -0.028 0.000 1.085 33 L CA 1.045 55.912 54.840 0.044 0.000 0.755 33 L CB -0.454 41.636 42.059 0.051 0.000 0.904 33 L HN 0.277 nan 8.230 nan 0.000 0.435 34 L N -0.851 120.234 121.223 -0.229 0.000 2.027 34 L HA -0.251 4.089 4.340 -0.001 0.000 0.206 34 L C 2.670 179.131 176.870 -0.682 0.000 1.074 34 L CA 1.367 55.753 54.840 -0.755 0.000 0.745 34 L CB -0.577 40.620 42.059 -1.437 0.000 0.898 34 L HN 0.375 nan 8.230 nan 0.000 0.433 35 Q N -0.109 119.461 119.800 -0.383 0.000 2.050 35 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 35 Q C 1.756 177.646 176.000 -0.184 0.000 0.980 35 Q CA 1.743 57.423 55.803 -0.204 0.000 0.840 35 Q CB -0.142 28.491 28.738 -0.175 0.000 0.898 35 Q HN 0.491 nan 8.270 nan 0.000 0.424 36 Y N 0.838 121.134 120.300 -0.005 0.000 2.519 36 Y HA 0.118 4.667 4.550 -0.001 0.000 0.311 36 Y C 0.770 176.718 175.900 0.080 0.000 1.207 36 Y CA 0.013 58.143 58.100 0.050 0.000 1.289 36 Y CB 0.259 38.729 38.460 0.016 0.000 1.059 36 Y HN 0.000 nan 8.280 nan 0.000 0.507 37 S N 1.851 117.636 115.700 0.142 0.000 2.576 37 S HA 0.206 4.675 4.470 -0.001 0.000 0.276 37 S C -2.064 172.737 174.600 0.336 0.000 1.339 37 S CA -1.529 56.771 58.200 0.168 0.000 1.039 37 S CB 0.465 63.661 63.200 -0.006 0.000 0.902 37 S HN 0.051 nan 8.310 nan 0.000 0.516 38 P HA 0.368 nan 4.420 nan 0.000 0.275 38 P C -1.174 176.307 177.300 0.302 0.000 1.266 38 P CA -0.446 62.799 63.100 0.241 0.000 0.793 38 P CB 0.706 32.499 31.700 0.154 0.000 1.074 39 S N -2.553 113.228 115.700 0.135 0.000 2.578 39 S HA 0.265 4.735 4.470 -0.001 0.000 0.272 39 S C -0.676 173.889 174.600 -0.059 0.000 1.145 39 S CA -0.880 57.316 58.200 -0.006 0.000 0.835 39 S CB 0.565 63.608 63.200 -0.261 0.000 1.104 39 S HN 0.375 nan 8.310 nan 0.000 0.458 40 S N 2.173 117.807 115.700 -0.111 0.000 2.515 40 S HA 0.371 4.841 4.470 -0.001 0.000 0.285 40 S C 1.306 175.886 174.600 -0.032 0.000 1.265 40 S CA 1.120 59.300 58.200 -0.033 0.000 1.079 40 S CB -1.086 62.193 63.200 0.131 0.000 0.877 40 S HN 2.407 nan 8.310 nan 0.000 0.493 41 T N 2.286 116.816 114.554 -0.039 0.000 5.221 41 T HA -0.328 4.022 4.350 -0.001 0.000 0.299 41 T C 0.318 175.022 174.700 0.007 0.000 1.489 41 T CA 1.608 63.706 62.100 -0.002 0.000 2.593 41 T CB -2.877 66.040 68.868 0.082 0.000 1.859 41 T HN 1.127 nan 8.240 nan 0.000 0.982 42 N N -0.204 118.478 118.700 -0.030 0.000 2.735 42 N HA -0.297 4.443 4.740 -0.001 0.000 0.248 42 N C 0.987 176.443 175.510 -0.090 0.000 1.083 42 N CA 0.883 53.907 53.050 -0.043 0.000 0.703 42 N CB -1.183 37.304 38.487 -0.001 0.000 1.005 42 N HN 1.154 nan 8.380 nan 0.000 0.550 43 S N -0.272 115.342 115.700 -0.144 0.000 2.419 43 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 43 S C 0.710 175.226 174.600 -0.139 0.000 1.016 43 S CA 1.290 59.420 58.200 -0.117 0.000 0.974 43 S CB -0.091 62.980 63.200 -0.214 0.000 0.786 43 S HN 0.563 nan 8.310 nan 0.000 0.492 44 Q N 1.277 120.753 119.800 -0.540 0.000 2.431 44 Q HA -0.113 4.227 4.340 -0.001 0.000 0.344 44 Q C -2.257 173.222 176.000 -0.869 0.000 1.384 44 Q CA 0.458 55.575 55.803 -1.144 0.000 0.984 44 Q CB -1.683 26.841 28.738 -0.356 0.000 1.204 44 Q HN 0.583 nan 8.270 nan 0.000 0.392 45 P HA 0.011 nan 4.420 nan 0.000 0.228 45 P C -0.890 176.165 177.300 -0.408 0.000 1.748 45 P CA 0.337 63.056 63.100 -0.635 0.000 0.909 45 P CB -0.677 30.706 31.700 -0.529 0.000 1.882 46 W N -0.580 120.602 121.300 -0.197 0.000 3.205 46 W HA 0.743 5.402 4.660 -0.000 0.000 0.336 46 W C -1.328 174.843 176.519 -0.581 0.000 1.171 46 W CA -1.429 55.706 57.345 -0.350 0.000 1.035 46 W CB 0.149 29.361 29.460 -0.412 0.000 1.500 46 W HN 0.023 nan 8.180 nan 0.000 0.602 47 H N -0.618 117.983 119.070 -0.783 0.000 3.086 47 H HA 0.553 5.109 4.556 -0.001 0.000 0.353 47 H C -1.990 172.649 175.328 -1.148 0.000 1.134 47 H CA -1.059 54.372 56.048 -1.029 0.000 1.248 47 H CB 1.273 30.203 29.762 -1.386 0.000 1.878 47 H HN 0.305 nan 8.280 nan 0.000 0.527 48 F N 4.072 123.563 119.950 -0.766 0.000 2.563 48 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 48 F C -0.553 174.918 175.800 -0.547 0.000 1.076 48 F CA -0.884 56.731 58.000 -0.643 0.000 0.921 48 F CB 1.574 40.136 39.000 -0.731 0.000 1.209 48 F HN 0.265 nan 8.300 nan 0.000 0.462 49 I N 2.575 122.964 120.570 -0.301 0.000 2.418 49 I HA 0.417 4.587 4.170 -0.001 0.000 0.287 49 I C -1.139 174.786 176.117 -0.320 0.000 1.008 49 I CA -0.840 60.271 61.300 -0.315 0.000 1.104 49 I CB 1.971 39.672 38.000 -0.499 0.000 1.264 49 I HN 0.279 nan 8.210 nan 0.000 0.438 50 V N 6.256 126.020 119.914 -0.251 0.000 2.257 50 V HA 0.431 4.551 4.120 -0.001 0.000 0.269 50 V C 0.629 176.593 176.094 -0.218 0.000 1.040 50 V CA -0.707 61.450 62.300 -0.239 0.000 0.813 50 V CB 1.046 32.749 31.823 -0.200 0.000 1.065 50 V HN 0.810 nan 8.190 nan 0.000 0.457 51 A N 3.628 126.323 122.820 -0.209 0.000 2.492 51 A HA 0.505 4.825 4.320 -0.001 0.000 0.254 51 A C 1.135 178.561 177.584 -0.263 0.000 1.091 51 A CA 0.515 52.448 52.037 -0.172 0.000 0.768 51 A CB 0.317 19.246 19.000 -0.119 0.000 1.028 51 A HN 1.027 nan 8.150 nan 0.000 0.498 52 S N 0.749 116.277 115.700 -0.286 0.000 2.631 52 S HA 0.134 4.604 4.470 -0.001 0.000 0.246 52 S C 0.757 175.237 174.600 -0.200 0.000 1.068 52 S CA 0.501 58.447 58.200 -0.422 0.000 0.995 52 S CB -0.380 62.483 63.200 -0.562 0.000 0.944 52 S HN 1.095 nan 8.310 nan 0.000 0.529 53 T N 0.389 114.867 114.554 -0.125 0.000 2.929 53 T HA 0.502 4.851 4.350 -0.001 0.000 0.284 53 T C 0.624 175.295 174.700 -0.049 0.000 1.014 53 T CA -0.627 61.432 62.100 -0.069 0.000 1.051 53 T CB 1.398 70.237 68.868 -0.049 0.000 1.028 53 T HN -0.131 nan 8.240 nan 0.000 0.485 54 E N 1.144 121.326 120.200 -0.031 0.000 2.153 54 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 54 E C 1.772 178.361 176.600 -0.018 0.000 0.988 54 E CA 1.246 57.633 56.400 -0.021 0.000 0.811 54 E CB -0.132 29.561 29.700 -0.011 0.000 0.746 54 E HN 0.772 nan 8.360 nan 0.000 0.466 55 E N -0.036 120.153 120.200 -0.019 0.000 2.150 55 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 55 E C 2.015 178.608 176.600 -0.013 0.000 0.985 55 E CA 1.150 57.539 56.400 -0.019 0.000 0.814 55 E CB -0.482 29.205 29.700 -0.022 0.000 0.752 55 E HN 0.347 nan 8.360 nan 0.000 0.466 56 G N 0.824 109.620 108.800 -0.007 0.000 2.394 56 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.214 56 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.214 56 G C 1.288 176.212 174.900 0.040 0.000 1.176 56 G CA 0.480 45.598 45.100 0.029 0.000 0.786 56 G HN 0.151 nan 8.290 nan 0.000 0.533 57 K N 0.795 121.189 120.400 -0.011 0.000 2.147 57 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 57 K C 2.816 179.415 176.600 -0.001 0.000 1.049 57 K CA 0.962 57.234 56.287 -0.025 0.000 0.936 57 K CB -0.171 32.298 32.500 -0.052 0.000 0.722 57 K HN 0.274 nan 8.250 nan 0.000 0.446 58 A N 1.695 124.517 122.820 0.003 0.000 1.930 58 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 58 A C 2.065 179.657 177.584 0.014 0.000 1.175 58 A CA 0.930 52.970 52.037 0.005 0.000 0.627 58 A CB -0.208 18.790 19.000 -0.004 0.000 0.815 58 A HN 0.102 nan 8.150 nan 0.000 0.443 59 R N -0.240 120.271 120.500 0.019 0.000 2.083 59 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 59 R C 2.155 178.527 176.300 0.121 0.000 1.137 59 R CA 1.621 57.715 56.100 -0.010 0.000 0.951 59 R CB -1.104 29.156 30.300 -0.067 0.000 0.851 59 R HN 0.446 nan 8.270 nan 0.000 0.434 60 V N 1.101 121.138 119.914 0.205 0.000 2.229 60 V HA -0.201 3.918 4.120 -0.001 0.000 0.243 60 V C 2.551 178.679 176.094 0.057 0.000 1.042 60 V CA 1.901 64.297 62.300 0.160 0.000 1.000 60 V CB -1.107 30.717 31.823 0.002 0.000 0.637 60 V HN 0.339 nan 8.190 nan 0.000 0.446 61 A N -0.734 122.097 122.820 0.018 0.000 2.042 61 A HA -0.299 4.021 4.320 -0.001 0.000 0.222 61 A C 2.242 179.855 177.584 0.049 0.000 1.167 61 A CA 1.996 54.041 52.037 0.014 0.000 0.649 61 A CB -0.640 18.364 19.000 0.007 0.000 0.809 61 A HN 0.482 nan 8.150 nan 0.000 0.457 62 K N 0.241 120.674 120.400 0.055 0.000 2.360 62 K HA -0.128 4.191 4.320 -0.001 0.000 0.201 62 K C 1.853 178.509 176.600 0.094 0.000 1.046 62 K CA 1.424 57.747 56.287 0.059 0.000 0.940 62 K CB -0.168 32.352 32.500 0.033 0.000 0.748 62 K HN 0.736 nan 8.250 nan 0.000 0.465 63 S N -1.277 114.496 115.700 0.123 0.000 2.575 63 S HA 0.136 4.606 4.470 -0.001 0.000 0.215 63 S C 1.450 176.189 174.600 0.232 0.000 0.966 63 S CA 0.264 58.578 58.200 0.189 0.000 0.911 63 S CB 0.699 64.049 63.200 0.249 0.000 0.780 63 S HN 0.217 nan 8.310 nan 0.000 0.514 64 A N 0.607 123.533 122.820 0.177 0.000 2.390 64 A HA 0.807 5.127 4.320 -0.001 0.000 0.232 64 A C 2.013 179.720 177.584 0.205 0.000 1.233 64 A CA 0.388 52.554 52.037 0.215 0.000 0.907 64 A CB -0.570 18.493 19.000 0.104 0.000 0.967 64 A HN 0.650 nan 8.150 nan 0.000 0.512 65 A N 0.271 123.181 122.820 0.151 0.000 2.076 65 A HA 0.188 4.507 4.320 -0.001 0.000 0.220 65 A C 1.858 179.505 177.584 0.105 0.000 1.160 65 A CA 1.591 53.696 52.037 0.113 0.000 0.653 65 A CB -0.938 18.112 19.000 0.084 0.000 0.801 65 A HN 0.637 nan 8.150 nan 0.000 0.455 66 G N 0.487 109.361 108.800 0.122 0.000 2.751 66 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.142 66 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.142 66 G C 0.573 175.456 174.900 -0.028 0.000 1.783 66 G CA 0.337 45.458 45.100 0.035 0.000 1.018 66 G HN 0.691 nan 8.290 nan 0.000 0.474 67 N N -0.746 117.814 118.700 -0.235 0.000 2.362 67 N HA 0.150 4.889 4.740 -0.001 0.000 0.204 67 N C -0.317 175.120 175.510 -0.121 0.000 1.166 67 N CA 0.065 52.983 53.050 -0.220 0.000 0.831 67 N CB 0.043 38.352 38.487 -0.297 0.000 1.008 67 N HN 0.478 nan 8.380 nan 0.000 0.472 68 Y N -0.609 119.815 120.300 0.207 0.000 2.713 68 Y HA 0.262 4.812 4.550 -0.001 0.000 0.269 68 Y C 1.235 177.149 175.900 0.022 0.000 1.106 68 Y CA -0.896 57.284 58.100 0.134 0.000 1.174 68 Y CB 0.385 38.841 38.460 -0.006 0.000 1.186 68 Y HN -0.041 nan 8.280 nan 0.000 0.555 69 V N -0.565 119.537 119.914 0.313 0.000 2.392 69 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 69 V C 2.148 178.384 176.094 0.237 0.000 1.059 69 V CA 2.220 64.659 62.300 0.232 0.000 1.051 69 V CB -1.115 30.832 31.823 0.207 0.000 0.658 69 V HN 0.668 nan 8.190 nan 0.000 0.455 70 F N 1.261 121.298 119.950 0.144 0.000 2.307 70 F HA -0.072 4.454 4.527 -0.001 0.000 0.301 70 F C 2.089 177.983 175.800 0.157 0.000 1.076 70 F CA 1.413 59.499 58.000 0.144 0.000 1.383 70 F CB -0.907 38.181 39.000 0.148 0.000 1.055 70 F HN 0.099 nan 8.300 nan 0.000 0.526 71 N N 0.870 119.293 118.700 -0.461 0.000 2.300 71 N HA -0.111 4.629 4.740 -0.001 0.000 0.179 71 N C 1.705 177.165 175.510 -0.083 0.000 1.016 71 N CA 0.917 53.770 53.050 -0.328 0.000 0.876 71 N CB -0.372 37.853 38.487 -0.437 0.000 0.979 71 N HN 0.484 nan 8.380 nan 0.000 0.432 72 E N 0.908 121.095 120.200 -0.023 0.000 2.086 72 E HA -0.229 4.121 4.350 -0.001 0.000 0.205 72 E C 1.851 178.471 176.600 0.034 0.000 1.027 72 E CA 1.100 57.514 56.400 0.022 0.000 0.830 72 E CB 0.007 29.741 29.700 0.057 0.000 0.751 72 E HN 0.259 nan 8.360 nan 0.000 0.456 73 R N 0.707 121.249 120.500 0.071 0.000 2.096 73 R HA -0.156 4.183 4.340 -0.001 0.000 0.240 73 R C 2.284 178.650 176.300 0.111 0.000 1.139 73 R CA 1.279 57.436 56.100 0.096 0.000 0.952 73 R CB -0.384 29.994 30.300 0.130 0.000 0.854 73 R HN 0.157 nan 8.270 nan 0.000 0.436 74 K N 0.107 120.592 120.400 0.141 0.000 2.074 74 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 74 K C 2.279 178.813 176.600 -0.110 0.000 1.048 74 K CA 1.864 58.275 56.287 0.206 0.000 0.926 74 K CB -0.147 32.501 32.500 0.247 0.000 0.713 74 K HN 0.160 nan 8.250 nan 0.000 0.444 75 M N 0.542 120.087 119.600 -0.091 0.000 2.059 75 M HA -0.182 4.298 4.480 -0.001 0.000 0.259 75 M C 2.266 178.491 176.300 -0.126 0.000 1.072 75 M CA 1.794 57.009 55.300 -0.141 0.000 1.117 75 M CB -0.848 31.695 32.600 -0.095 0.000 1.320 75 M HN 0.060 nan 8.290 nan 0.000 0.408 76 L N -0.073 121.117 121.223 -0.055 0.000 2.046 76 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 76 L C 1.955 178.810 176.870 -0.025 0.000 1.077 76 L CA 1.071 55.893 54.840 -0.031 0.000 0.747 76 L CB -1.091 40.970 42.059 0.004 0.000 0.896 76 L HN 0.259 nan 8.230 nan 0.000 0.432 77 D N 0.842 121.242 120.400 0.000 0.000 2.224 77 D HA 0.052 4.692 4.640 -0.001 0.000 0.205 77 D C 1.161 177.470 176.300 0.014 0.000 0.965 77 D CA 0.902 54.932 54.000 0.050 0.000 0.852 77 D CB -0.033 40.857 40.800 0.149 0.000 0.947 77 D HN 0.345 nan 8.370 nan 0.000 0.494 78 A N 0.589 123.287 122.820 -0.204 0.000 2.407 78 A HA 0.210 4.530 4.320 -0.001 0.000 0.248 78 A C 1.598 179.101 177.584 -0.135 0.000 1.082 78 A CA -0.026 51.790 52.037 -0.368 0.000 0.785 78 A CB 0.996 19.342 19.000 -1.091 0.000 1.020 78 A HN 0.022 nan 8.150 nan 0.000 0.489 79 S N 0.655 116.339 115.700 -0.027 0.000 2.378 79 S HA -0.141 4.329 4.470 -0.001 0.000 0.221 79 S C 0.709 175.468 174.600 0.265 0.000 1.037 79 S CA 1.668 59.935 58.200 0.112 0.000 1.069 79 S CB -0.516 62.727 63.200 0.072 0.000 1.006 79 S HN 0.819 nan 8.310 nan 0.000 0.423 80 H N -1.285 117.715 119.070 -0.117 0.000 2.569 80 H HA 0.686 5.242 4.556 -0.001 0.000 0.357 80 H C -1.065 174.166 175.328 -0.161 0.000 1.153 80 H CA -0.769 55.209 56.048 -0.118 0.000 1.193 80 H CB 1.625 31.334 29.762 -0.087 0.000 1.602 80 H HN 0.075 nan 8.280 nan 0.000 0.523 81 V N 2.947 122.815 119.914 -0.078 0.000 2.482 81 V HA 0.252 4.372 4.120 -0.001 0.000 0.295 81 V C -0.717 175.259 176.094 -0.197 0.000 1.026 81 V CA -0.782 61.429 62.300 -0.149 0.000 0.856 81 V CB 1.938 33.655 31.823 -0.177 0.000 1.001 81 V HN 0.568 nan 8.190 nan 0.000 0.424 82 V N 6.916 126.691 119.914 -0.230 0.000 2.417 82 V HA 0.745 4.864 4.120 -0.001 0.000 0.291 82 V C -0.597 175.271 176.094 -0.376 0.000 1.024 82 V CA -0.365 61.697 62.300 -0.397 0.000 0.861 82 V CB 1.938 33.356 31.823 -0.674 0.000 0.985 82 V HN 0.759 nan 8.190 nan 0.000 0.436 83 V N 8.153 127.828 119.914 -0.400 0.000 2.311 83 V HA 0.559 4.679 4.120 -0.001 0.000 0.275 83 V C -0.560 175.383 176.094 -0.252 0.000 1.022 83 V CA -0.440 61.676 62.300 -0.307 0.000 0.830 83 V CB 0.562 32.142 31.823 -0.405 0.000 1.012 83 V HN 0.763 nan 8.190 nan 0.000 0.452 84 F N 5.518 125.326 119.950 -0.236 0.000 2.538 84 F HA 0.434 4.961 4.527 -0.001 0.000 0.371 84 F C 0.862 176.574 175.800 -0.147 0.000 1.087 84 F CA 0.103 58.014 58.000 -0.148 0.000 1.250 84 F CB 0.236 39.135 39.000 -0.168 0.000 1.110 84 F HN 0.439 nan 8.300 nan 0.000 0.570 85 C N 2.550 121.813 119.300 -0.062 0.000 2.561 85 C HA 0.901 5.361 4.460 -0.001 0.000 0.319 85 C C 0.151 175.152 174.990 0.019 0.000 1.198 85 C CA -0.930 58.059 59.018 -0.048 0.000 1.665 85 C CB 0.934 28.561 27.740 -0.187 0.000 2.258 85 C HN 0.964 nan 8.230 nan 0.000 0.493 86 A N 2.250 125.142 122.820 0.121 0.000 2.355 86 A HA 0.683 5.003 4.320 -0.001 0.000 0.324 86 A C -0.511 177.170 177.584 0.161 0.000 1.117 86 A CA -0.538 51.576 52.037 0.129 0.000 0.785 86 A CB 0.661 19.724 19.000 0.105 0.000 1.254 86 A HN 0.872 nan 8.150 nan 0.000 0.453 87 K N 0.367 120.770 120.400 0.006 0.000 2.355 87 K HA 0.167 4.487 4.320 -0.001 0.000 0.270 87 K C 1.195 177.680 176.600 -0.191 0.000 1.003 87 K CA 0.717 56.849 56.287 -0.259 0.000 0.957 87 K CB 0.636 32.849 32.500 -0.477 0.000 0.939 87 K HN 0.864 nan 8.250 nan 0.000 0.482 88 T N -1.219 113.187 114.554 -0.246 0.000 2.978 88 T HA 0.121 4.471 4.350 -0.001 0.000 0.262 88 T C 0.518 175.152 174.700 -0.110 0.000 1.063 88 T CA 0.151 62.168 62.100 -0.138 0.000 1.140 88 T CB 0.223 69.010 68.868 -0.135 0.000 0.886 88 T HN 0.554 nan 8.240 nan 0.000 0.470 89 A N 0.625 123.356 122.820 -0.149 0.000 2.566 89 A HA 0.700 5.020 4.320 -0.001 0.000 0.297 89 A C -0.967 176.559 177.584 -0.096 0.000 1.059 89 A CA -0.972 51.012 52.037 -0.089 0.000 0.691 89 A CB 1.244 20.199 19.000 -0.074 0.000 1.282 89 A HN 0.224 nan 8.150 nan 0.000 0.401 90 M N 3.663 123.255 119.600 -0.015 0.000 2.264 90 M HA 0.273 4.752 4.480 -0.001 0.000 0.340 90 M C -0.291 176.037 176.300 0.048 0.000 1.420 90 M CA -0.596 54.724 55.300 0.032 0.000 1.254 90 M CB -0.434 32.270 32.600 0.173 0.000 1.575 90 M HN 0.694 nan 8.290 nan 0.000 0.452 91 D N 2.393 122.819 120.400 0.043 0.000 2.340 91 D HA 0.153 4.793 4.640 -0.001 0.000 0.251 91 D C -0.146 176.218 176.300 0.107 0.000 1.080 91 D CA -0.454 53.580 54.000 0.058 0.000 0.971 91 D CB 0.708 41.529 40.800 0.035 0.000 1.137 91 D HN 0.444 nan 8.370 nan 0.000 0.475 92 D N 0.180 120.626 120.400 0.076 0.000 2.218 92 D HA -0.095 4.545 4.640 -0.001 0.000 0.204 92 D C 2.047 178.395 176.300 0.079 0.000 0.976 92 D CA 0.663 54.707 54.000 0.073 0.000 0.853 92 D CB 0.213 41.039 40.800 0.044 0.000 0.939 92 D HN 0.234 nan 8.370 nan 0.000 0.481 93 V N 0.415 120.384 119.914 0.092 0.000 2.270 93 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 93 V C 2.307 178.468 176.094 0.112 0.000 1.043 93 V CA 1.256 63.609 62.300 0.089 0.000 1.014 93 V CB -0.691 31.193 31.823 0.101 0.000 0.645 93 V HN 0.377 nan 8.190 nan 0.000 0.447 94 W N 0.060 121.353 121.300 -0.011 0.000 2.350 94 W HA -0.202 4.457 4.660 -0.001 0.000 0.289 94 W C 2.148 178.663 176.519 -0.007 0.000 1.215 94 W CA 1.412 58.748 57.345 -0.015 0.000 1.236 94 W CB -0.115 29.322 29.460 -0.039 0.000 1.130 94 W HN 0.240 nan 8.180 nan 0.000 0.541 95 L N 1.199 122.506 121.223 0.141 0.000 2.056 95 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 95 L C 2.485 179.354 176.870 -0.001 0.000 1.078 95 L CA 2.217 57.104 54.840 0.078 0.000 0.749 95 L CB -1.510 40.619 42.059 0.117 0.000 0.901 95 L HN -0.123 nan 8.230 nan 0.000 0.433 96 K N -0.604 119.793 120.400 -0.004 0.000 2.097 96 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 96 K C 2.115 178.673 176.600 -0.070 0.000 1.050 96 K CA 1.177 57.450 56.287 -0.024 0.000 0.938 96 K CB -0.262 32.232 32.500 -0.010 0.000 0.718 96 K HN 0.204 nan 8.250 nan 0.000 0.442 97 L N 0.441 121.582 121.223 -0.137 0.000 2.017 97 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 97 L C 2.127 178.842 176.870 -0.257 0.000 1.073 97 L CA 1.424 56.124 54.840 -0.233 0.000 0.745 97 L CB -0.306 41.506 42.059 -0.413 0.000 0.894 97 L HN 0.137 nan 8.230 nan 0.000 0.432 98 V N -0.924 118.810 119.914 -0.301 0.000 2.261 98 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 98 V C 2.405 178.466 176.094 -0.054 0.000 1.047 98 V CA 1.702 63.872 62.300 -0.216 0.000 1.015 98 V CB -0.279 31.437 31.823 -0.179 0.000 0.642 98 V HN 0.310 nan 8.190 nan 0.000 0.446 99 V N -0.001 119.913 119.914 -0.000 0.000 2.515 99 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 99 V C 2.156 178.325 176.094 0.126 0.000 1.058 99 V CA 2.315 64.676 62.300 0.101 0.000 1.064 99 V CB -0.434 31.408 31.823 0.031 0.000 0.675 99 V HN 0.587 nan 8.190 nan 0.000 0.461 100 D N -0.860 119.558 120.400 0.030 0.000 2.178 100 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 100 D C 2.063 178.386 176.300 0.038 0.000 0.974 100 D CA 1.304 55.322 54.000 0.030 0.000 0.841 100 D CB -0.022 40.767 40.800 -0.017 0.000 0.953 100 D HN 0.537 nan 8.370 nan 0.000 0.478 101 Q N 0.883 120.682 119.800 -0.001 0.000 2.049 101 Q HA -0.065 4.275 4.340 -0.001 0.000 0.198 101 Q C 1.789 177.792 176.000 0.004 0.000 0.971 101 Q CA 1.300 57.091 55.803 -0.020 0.000 0.833 101 Q CB -0.051 28.642 28.738 -0.075 0.000 0.896 101 Q HN 0.217 nan 8.270 nan 0.000 0.434 102 E N 0.016 120.235 120.200 0.033 0.000 2.160 102 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 102 E C 1.352 177.888 176.600 -0.106 0.000 0.991 102 E CA 1.297 57.669 56.400 -0.046 0.000 0.810 102 E CB -0.063 29.641 29.700 0.006 0.000 0.742 102 E HN 0.475 nan 8.360 nan 0.000 0.466 103 D N 0.259 120.782 120.400 0.205 0.000 2.137 103 D HA -0.047 4.592 4.640 -0.001 0.000 0.202 103 D C 1.907 178.264 176.300 0.095 0.000 0.970 103 D CA 1.287 55.463 54.000 0.293 0.000 0.837 103 D CB -0.033 41.004 40.800 0.395 0.000 0.981 103 D HN 0.093 nan 8.370 nan 0.000 0.475 104 A N 0.378 123.233 122.820 0.058 0.000 1.978 104 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 104 A C 1.671 179.257 177.584 0.002 0.000 1.170 104 A CA 1.767 53.819 52.037 0.025 0.000 0.636 104 A CB -0.466 18.542 19.000 0.012 0.000 0.810 104 A HN 0.205 nan 8.150 nan 0.000 0.448 105 D N -1.228 119.158 120.400 -0.023 0.000 2.349 105 D HA 0.247 4.887 4.640 -0.001 0.000 0.224 105 D C 1.255 177.519 176.300 -0.060 0.000 1.029 105 D CA 1.061 55.039 54.000 -0.036 0.000 0.879 105 D CB -0.071 40.705 40.800 -0.039 0.000 0.906 105 D HN 0.621 nan 8.370 nan 0.000 0.528 106 G N 1.556 110.314 108.800 -0.070 0.000 2.149 106 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.235 106 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.235 106 G C 0.961 175.760 174.900 -0.168 0.000 1.018 106 G CA -0.155 44.899 45.100 -0.077 0.000 0.728 106 G HN 0.329 nan 8.290 nan 0.000 0.508 107 R N -1.135 119.139 120.500 -0.377 0.000 2.313 107 R HA 0.285 4.625 4.340 -0.001 0.000 0.199 107 R C 0.058 175.929 176.300 -0.715 0.000 0.958 107 R CA 0.467 56.218 56.100 -0.581 0.000 1.047 107 R CB 0.105 29.957 30.300 -0.747 0.000 0.955 107 R HN 0.447 nan 8.270 nan 0.000 0.481 108 F N -1.417 118.538 119.950 0.008 0.000 2.507 108 F HA 0.386 4.913 4.527 -0.001 0.000 0.325 108 F C 0.903 176.708 175.800 0.007 0.000 1.116 108 F CA -0.996 57.009 58.000 0.008 0.000 0.930 108 F CB 1.660 40.664 39.000 0.007 0.000 1.146 108 F HN -0.190 nan 8.300 nan 0.000 0.447 109 A N 1.477 124.408 122.820 0.184 0.000 1.850 109 A HA 0.118 4.438 4.320 -0.001 0.000 0.212 109 A C 1.010 178.652 177.584 0.096 0.000 1.208 109 A CA 1.268 53.367 52.037 0.103 0.000 0.609 109 A CB -0.511 18.533 19.000 0.073 0.000 0.860 109 A HN 0.677 nan 8.150 nan 0.000 0.448 110 T N -3.437 111.172 114.554 0.093 0.000 2.945 110 T HA 0.514 4.864 4.350 -0.001 0.000 0.286 110 T C -2.146 172.578 174.700 0.040 0.000 1.025 110 T CA -1.626 60.507 62.100 0.055 0.000 1.039 110 T CB 1.701 70.590 68.868 0.034 0.000 1.068 110 T HN 0.056 nan 8.240 nan 0.000 0.497 111 P HA -0.002 nan 4.420 nan 0.000 0.226 111 P C 0.817 178.074 177.300 -0.071 0.000 1.153 111 P CA 0.832 63.912 63.100 -0.033 0.000 0.777 111 P CB 0.207 31.893 31.700 -0.022 0.000 0.794 112 E N 0.292 120.469 120.200 -0.039 0.000 2.152 112 E HA -0.045 4.305 4.350 -0.001 0.000 0.192 112 E C 2.261 178.827 176.600 -0.057 0.000 0.983 112 E CA 1.223 57.598 56.400 -0.042 0.000 0.818 112 E CB -0.790 28.901 29.700 -0.015 0.000 0.758 112 E HN 0.181 nan 8.360 nan 0.000 0.467 113 A N 1.138 123.938 122.820 -0.033 0.000 1.898 113 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 113 A C 2.068 179.528 177.584 -0.208 0.000 1.181 113 A CA 1.791 53.830 52.037 0.004 0.000 0.620 113 A CB -0.391 18.705 19.000 0.159 0.000 0.819 113 A HN 0.137 nan 8.150 nan 0.000 0.442 114 K N 0.007 120.114 120.400 -0.489 0.000 2.057 114 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 114 K C 2.029 178.300 176.600 -0.548 0.000 1.049 114 K CA 1.576 57.213 56.287 -1.084 0.000 0.931 114 K CB -0.403 31.628 32.500 -0.781 0.000 0.714 114 K HN 0.308 nan 8.250 nan 0.000 0.440 115 A N 0.813 123.464 122.820 -0.281 0.000 1.898 115 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 115 A C 2.391 179.913 177.584 -0.105 0.000 1.181 115 A CA 1.782 53.726 52.037 -0.155 0.000 0.620 115 A CB -1.032 17.910 19.000 -0.095 0.000 0.819 115 A HN 0.487 nan 8.150 nan 0.000 0.442 116 A N 0.059 122.827 122.820 -0.087 0.000 1.972 116 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 116 A C 2.039 179.622 177.584 -0.002 0.000 1.169 116 A CA 1.700 53.719 52.037 -0.030 0.000 0.635 116 A CB -0.681 18.313 19.000 -0.010 0.000 0.810 116 A HN 0.684 nan 8.150 nan 0.000 0.446 117 N N -0.434 118.247 118.700 -0.032 0.000 2.250 117 N HA -0.172 4.567 4.740 -0.001 0.000 0.181 117 N C 1.412 176.952 175.510 0.051 0.000 1.017 117 N CA 1.521 54.602 53.050 0.052 0.000 0.866 117 N CB -0.162 38.405 38.487 0.134 0.000 0.985 117 N HN 0.392 nan 8.380 nan 0.000 0.429 118 D N 1.004 121.390 120.400 -0.023 0.000 2.144 118 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 118 D C 1.883 178.222 176.300 0.065 0.000 0.978 118 D CA 1.044 55.052 54.000 0.013 0.000 0.833 118 D CB -0.034 40.740 40.800 -0.043 0.000 0.961 118 D HN 0.164 nan 8.370 nan 0.000 0.470 119 K N -0.316 120.115 120.400 0.050 0.000 2.148 119 K HA 0.012 4.332 4.320 -0.001 0.000 0.204 119 K C 1.991 178.683 176.600 0.153 0.000 1.050 119 K CA 1.518 57.853 56.287 0.081 0.000 0.942 119 K CB -0.565 31.961 32.500 0.043 0.000 0.724 119 K HN 0.143 nan 8.250 nan 0.000 0.446 120 G N 0.201 109.094 108.800 0.154 0.000 2.403 120 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 120 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 120 G C 1.617 176.761 174.900 0.407 0.000 1.154 120 G CA 0.703 45.949 45.100 0.243 0.000 0.784 120 G HN 0.333 nan 8.290 nan 0.000 0.538 121 R N 0.456 121.129 120.500 0.289 0.000 2.075 121 R HA 0.070 4.410 4.340 -0.001 0.000 0.232 121 R C 2.341 178.840 176.300 0.331 0.000 1.126 121 R CA 1.425 57.707 56.100 0.303 0.000 0.963 121 R CB -0.217 30.203 30.300 0.200 0.000 0.858 121 R HN 0.240 nan 8.270 nan 0.000 0.435 122 K N -0.637 119.911 120.400 0.247 0.000 2.217 122 K HA -0.103 4.216 4.320 -0.001 0.000 0.202 122 K C 1.666 178.369 176.600 0.171 0.000 1.051 122 K CA 1.118 57.516 56.287 0.184 0.000 0.952 122 K CB -0.157 32.417 32.500 0.123 0.000 0.736 122 K HN 0.154 nan 8.250 nan 0.000 0.453 123 F N 0.479 120.482 119.950 0.088 0.000 2.075 123 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 123 F C 1.563 177.300 175.800 -0.104 0.000 1.113 123 F CA 1.498 59.481 58.000 -0.029 0.000 1.218 123 F CB -0.225 38.737 39.000 -0.063 0.000 0.984 123 F HN -0.120 nan 8.300 nan 0.000 0.472 124 F N 0.654 120.622 119.950 0.030 0.000 2.113 124 F HA -0.043 4.484 4.527 -0.001 0.000 0.297 124 F C 2.646 178.257 175.800 -0.316 0.000 1.103 124 F CA 1.379 59.279 58.000 -0.167 0.000 1.248 124 F CB -1.287 37.788 39.000 0.125 0.000 0.999 124 F HN 0.081 nan 8.300 nan 0.000 0.475 125 A N -0.264 122.628 122.820 0.120 0.000 1.940 125 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 125 A C 1.907 179.460 177.584 -0.052 0.000 1.176 125 A CA 2.209 54.297 52.037 0.084 0.000 0.631 125 A CB -0.753 18.401 19.000 0.257 0.000 0.814 125 A HN 0.287 nan 8.150 nan 0.000 0.446 126 D N -0.440 119.886 120.400 -0.123 0.000 2.137 126 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 126 D C 2.059 178.189 176.300 -0.282 0.000 0.970 126 D CA 1.667 55.565 54.000 -0.170 0.000 0.837 126 D CB -0.406 40.302 40.800 -0.153 0.000 0.981 126 D HN 0.684 nan 8.370 nan 0.000 0.475 127 M N -0.698 118.610 119.600 -0.486 0.000 2.539 127 M HA -0.110 4.369 4.480 -0.001 0.000 0.261 127 M C 1.288 177.265 176.300 -0.539 0.000 1.069 127 M CA 1.502 56.456 55.300 -0.576 0.000 1.081 127 M CB -0.007 32.087 32.600 -0.844 0.000 1.412 127 M HN -0.044 nan 8.290 nan 0.000 0.482 128 H N 1.311 120.162 119.070 -0.366 0.000 2.379 128 H HA 0.158 4.713 4.556 -0.001 0.000 0.308 128 H C 2.109 177.335 175.328 -0.170 0.000 1.047 128 H CA 1.730 57.586 56.048 -0.320 0.000 1.371 128 H CB -0.130 29.296 29.762 -0.560 0.000 1.449 128 H HN 0.589 nan 8.280 nan 0.000 0.564 129 R N 0.789 121.266 120.500 -0.037 0.000 2.240 129 R HA 0.083 4.423 4.340 -0.001 0.000 0.203 129 R C 1.437 177.584 176.300 -0.255 0.000 1.011 129 R CA 0.818 56.856 56.100 -0.104 0.000 1.007 129 R CB 0.237 30.505 30.300 -0.054 0.000 0.911 129 R HN 0.108 nan 8.270 nan 0.000 0.468 130 K N 0.005 120.295 120.400 -0.182 0.000 2.344 130 K HA 0.099 4.419 4.320 -0.001 0.000 0.200 130 K C 0.769 177.380 176.600 0.018 0.000 1.132 130 K CA 0.642 56.836 56.287 -0.155 0.000 0.935 130 K CB 0.421 32.855 32.500 -0.109 0.000 1.089 130 K HN -0.003 nan 8.250 nan 0.000 0.496 131 D N 1.148 121.530 120.400 -0.029 0.000 2.154 131 D HA -0.014 4.626 4.640 -0.001 0.000 0.211 131 D C 1.626 177.965 176.300 0.065 0.000 0.977 131 D CA 1.061 55.051 54.000 -0.016 0.000 0.869 131 D CB 0.095 40.798 40.800 -0.161 0.000 1.022 131 D HN -0.005 nan 8.370 nan 0.000 0.461 132 L N -0.493 120.737 121.223 0.011 0.000 2.567 132 L HA 0.205 4.545 4.340 -0.001 0.000 0.225 132 L C -0.169 176.804 176.870 0.172 0.000 1.119 132 L CA 0.056 54.919 54.840 0.038 0.000 0.871 132 L CB -0.581 41.457 42.059 -0.035 0.000 1.036 132 L HN 0.221 nan 8.230 nan 0.000 0.459 133 H N 1.755 120.809 119.070 -0.028 0.000 2.592 133 H HA -0.161 4.395 4.556 -0.001 0.000 0.323 133 H C -0.217 175.128 175.328 0.030 0.000 1.117 133 H CA 0.511 56.559 56.048 0.000 0.000 1.120 133 H CB -0.940 28.817 29.762 -0.008 0.000 1.561 133 H HN 0.683 nan 8.280 nan 0.000 0.409 134 D N -0.263 120.223 120.400 0.144 0.000 2.563 134 D HA -0.057 4.583 4.640 -0.001 0.000 0.256 134 D C 1.133 177.521 176.300 0.147 0.000 1.400 134 D CA 0.351 54.436 54.000 0.141 0.000 0.800 134 D CB -0.255 40.640 40.800 0.159 0.000 1.145 134 D HN 0.418 nan 8.370 nan 0.000 0.501 135 D N 1.753 122.237 120.400 0.139 0.000 2.228 135 D HA -0.232 4.407 4.640 -0.001 0.000 0.203 135 D C 1.634 178.038 176.300 0.174 0.000 0.988 135 D CA 1.460 55.584 54.000 0.206 0.000 0.864 135 D CB -0.267 40.640 40.800 0.177 0.000 0.928 135 D HN 0.269 nan 8.370 nan 0.000 0.469 136 A N 1.452 124.329 122.820 0.094 0.000 1.930 136 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 136 A C 2.193 179.813 177.584 0.061 0.000 1.175 136 A CA 1.606 53.674 52.037 0.052 0.000 0.627 136 A CB -0.352 18.667 19.000 0.031 0.000 0.815 136 A HN 0.413 nan 8.150 nan 0.000 0.443 137 E N -1.521 118.730 120.200 0.085 0.000 2.230 137 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 137 E C 1.840 178.503 176.600 0.105 0.000 0.987 137 E CA 0.942 57.388 56.400 0.076 0.000 0.841 137 E CB -0.573 29.168 29.700 0.068 0.000 0.783 137 E HN 0.817 nan 8.360 nan 0.000 0.481 138 W N 2.064 123.290 121.300 -0.123 0.000 2.381 138 W HA 0.025 4.685 4.660 -0.001 0.000 0.301 138 W C 2.119 178.554 176.519 -0.141 0.000 1.205 138 W CA 1.383 58.595 57.345 -0.222 0.000 1.285 138 W CB -0.207 28.886 29.460 -0.612 0.000 1.133 138 W HN -0.111 nan 8.180 nan 0.000 0.521 139 M N 0.286 119.802 119.600 -0.139 0.000 2.132 139 M HA -0.101 4.379 4.480 -0.001 0.000 0.263 139 M C 2.342 178.565 176.300 -0.130 0.000 1.065 139 M CA 1.847 56.960 55.300 -0.312 0.000 1.122 139 M CB -0.838 31.637 32.600 -0.209 0.000 1.365 139 M HN 0.118 nan 8.290 nan 0.000 0.411 140 A N 0.402 123.217 122.820 -0.008 0.000 1.972 140 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 140 A C 2.056 179.734 177.584 0.157 0.000 1.169 140 A CA 1.675 53.774 52.037 0.102 0.000 0.635 140 A CB -0.451 18.610 19.000 0.102 0.000 0.810 140 A HN 0.375 nan 8.150 nan 0.000 0.446 141 K N -0.384 120.044 120.400 0.047 0.000 2.057 141 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 141 K C 2.288 178.954 176.600 0.111 0.000 1.049 141 K CA 1.519 57.837 56.287 0.052 0.000 0.931 141 K CB -0.094 32.424 32.500 0.030 0.000 0.714 141 K HN 0.476 nan 8.250 nan 0.000 0.440 142 Q N 0.167 119.977 119.800 0.015 0.000 2.167 142 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 142 Q C 2.200 178.407 176.000 0.345 0.000 0.970 142 Q CA 1.107 56.962 55.803 0.087 0.000 0.855 142 Q CB -0.357 28.288 28.738 -0.155 0.000 0.911 142 Q HN 0.166 nan 8.270 nan 0.000 0.438 143 V N 0.282 120.405 119.914 0.348 0.000 2.407 143 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 143 V C 1.899 178.092 176.094 0.164 0.000 1.055 143 V CA 1.502 64.038 62.300 0.394 0.000 1.049 143 V CB -0.739 31.270 31.823 0.311 0.000 0.662 143 V HN 0.217 nan 8.190 nan 0.000 0.455 144 Y N -0.528 119.800 120.300 0.046 0.000 2.242 144 Y HA -0.139 4.410 4.550 -0.001 0.000 0.291 144 Y C 2.219 178.102 175.900 -0.028 0.000 1.137 144 Y CA 1.441 59.519 58.100 -0.037 0.000 1.181 144 Y CB -0.199 38.254 38.460 -0.012 0.000 0.989 144 Y HN 0.142 nan 8.280 nan 0.000 0.527 145 L N 0.003 121.342 121.223 0.193 0.000 2.046 145 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 145 L C 2.409 179.338 176.870 0.098 0.000 1.077 145 L CA 1.510 56.438 54.840 0.145 0.000 0.747 145 L CB -0.422 41.743 42.059 0.177 0.000 0.896 145 L HN 0.236 nan 8.230 nan 0.000 0.432 146 N N -0.337 118.428 118.700 0.109 0.000 2.223 146 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 146 N C 1.661 177.130 175.510 -0.068 0.000 1.016 146 N CA 1.688 54.740 53.050 0.003 0.000 0.863 146 N CB 0.004 38.409 38.487 -0.137 0.000 0.983 146 N HN 0.245 nan 8.380 nan 0.000 0.429 147 V N 0.351 120.090 119.914 -0.292 0.000 2.379 147 V HA -0.074 4.045 4.120 -0.001 0.000 0.245 147 V C 2.501 178.494 176.094 -0.168 0.000 1.044 147 V CA 1.801 63.773 62.300 -0.546 0.000 1.036 147 V CB -1.088 30.218 31.823 -0.862 0.000 0.664 147 V HN 0.387 nan 8.190 nan 0.000 0.453 148 G N -0.036 108.715 108.800 -0.080 0.000 2.432 148 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.219 148 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.219 148 G C 1.418 176.323 174.900 0.009 0.000 1.135 148 G CA 1.212 46.303 45.100 -0.015 0.000 0.767 148 G HN 0.580 nan 8.290 nan 0.000 0.550 149 N N -0.351 118.368 118.700 0.032 0.000 2.080 149 N HA -0.109 4.630 4.740 -0.001 0.000 0.189 149 N C 1.851 177.394 175.510 0.055 0.000 1.036 149 N CA 1.169 54.246 53.050 0.045 0.000 0.846 149 N CB -0.361 38.164 38.487 0.064 0.000 1.015 149 N HN 0.213 nan 8.380 nan 0.000 0.423 150 F N 1.131 121.040 119.950 -0.069 0.000 2.069 150 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 150 F C 1.885 177.648 175.800 -0.062 0.000 1.113 150 F CA 1.397 59.368 58.000 -0.049 0.000 1.214 150 F CB -0.442 38.590 39.000 0.054 0.000 0.978 150 F HN 0.083 nan 8.300 nan 0.000 0.474 151 L N -0.435 120.801 121.223 0.021 0.000 2.043 151 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 151 L C 2.578 179.363 176.870 -0.141 0.000 1.075 151 L CA 1.144 55.939 54.840 -0.075 0.000 0.752 151 L CB -0.811 41.230 42.059 -0.030 0.000 0.891 151 L HN 0.299 nan 8.230 nan 0.000 0.432 152 L N -0.370 120.790 121.223 -0.105 0.000 2.095 152 L HA -0.058 4.282 4.340 -0.001 0.000 0.204 152 L C 2.473 179.257 176.870 -0.142 0.000 1.080 152 L CA 1.582 56.362 54.840 -0.100 0.000 0.759 152 L CB -0.812 41.212 42.059 -0.057 0.000 0.914 152 L HN 0.296 nan 8.230 nan 0.000 0.439 153 G N -0.175 108.521 108.800 -0.173 0.000 2.440 153 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 153 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 153 G C 1.600 176.327 174.900 -0.288 0.000 1.154 153 G CA 1.343 46.319 45.100 -0.207 0.000 0.767 153 G HN 0.425 nan 8.290 nan 0.000 0.552 154 V N -1.069 118.580 119.914 -0.442 0.000 2.453 154 V HA 0.195 4.315 4.120 -0.001 0.000 0.247 154 V C 2.941 178.869 176.094 -0.276 0.000 1.048 154 V CA 1.677 63.716 62.300 -0.435 0.000 1.049 154 V CB -0.962 30.500 31.823 -0.602 0.000 0.672 154 V HN 0.382 nan 8.190 nan 0.000 0.457 155 A N 0.913 123.592 122.820 -0.235 0.000 1.933 155 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 155 A C 2.361 179.864 177.584 -0.135 0.000 1.175 155 A CA 2.056 53.989 52.037 -0.173 0.000 0.628 155 A CB -0.930 17.982 19.000 -0.146 0.000 0.814 155 A HN 0.991 nan 8.150 nan 0.000 0.444 156 A N -1.029 121.711 122.820 -0.133 0.000 2.206 156 A HA 0.293 4.613 4.320 -0.001 0.000 0.211 156 A C 1.769 179.294 177.584 -0.098 0.000 1.158 156 A CA 0.678 52.655 52.037 -0.100 0.000 0.761 156 A CB -0.364 18.581 19.000 -0.091 0.000 0.801 156 A HN 0.450 nan 8.150 nan 0.000 0.473 157 L N -1.468 119.680 121.223 -0.126 0.000 2.592 157 L HA 0.216 4.556 4.340 -0.001 0.000 0.227 157 L C 1.476 178.295 176.870 -0.086 0.000 1.127 157 L CA 0.579 55.351 54.840 -0.114 0.000 0.884 157 L CB 0.104 42.071 42.059 -0.154 0.000 1.065 157 L HN 0.540 nan 8.230 nan 0.000 0.457 158 G N 0.922 109.672 108.800 -0.084 0.000 2.171 158 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.238 158 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.238 158 G C -0.175 174.683 174.900 -0.071 0.000 1.039 158 G CA -0.108 44.968 45.100 -0.041 0.000 0.759 158 G HN 0.219 nan 8.290 nan 0.000 0.501 159 L N -0.376 120.745 121.223 -0.170 0.000 2.319 159 L HA 0.648 4.988 4.340 -0.001 0.000 0.267 159 L C -0.275 176.459 176.870 -0.226 0.000 1.011 159 L CA -1.295 53.374 54.840 -0.285 0.000 0.818 159 L CB 1.495 43.373 42.059 -0.301 0.000 1.316 159 L HN -0.035 nan 8.230 nan 0.000 0.432 160 D N 0.751 121.030 120.400 -0.202 0.000 2.229 160 D HA 0.748 5.388 4.640 -0.001 0.000 0.249 160 D C -0.576 175.724 176.300 -0.000 0.000 1.027 160 D CA -0.029 53.861 54.000 -0.183 0.000 0.923 160 D CB 2.446 43.116 40.800 -0.217 0.000 1.174 160 D HN 0.642 nan 8.370 nan 0.000 0.443 161 A N 0.411 123.214 122.820 -0.028 0.000 2.586 161 A HA 0.619 4.938 4.320 -0.001 0.000 0.290 161 A C -1.755 175.888 177.584 0.097 0.000 1.086 161 A CA -0.659 51.465 52.037 0.145 0.000 0.665 161 A CB 1.833 20.858 19.000 0.042 0.000 1.279 161 A HN 0.355 nan 8.150 nan 0.000 0.423 162 V N 0.954 120.966 119.914 0.162 0.000 2.789 162 V HA 0.683 4.802 4.120 -0.001 0.000 0.300 162 V C -3.074 173.059 176.094 0.064 0.000 1.184 162 V CA -1.741 60.617 62.300 0.096 0.000 0.930 162 V CB 2.644 34.552 31.823 0.141 0.000 1.041 162 V HN 0.706 nan 8.190 nan 0.000 0.430 163 P HA 0.467 nan 4.420 nan 0.000 0.287 163 P C -0.865 176.437 177.300 0.004 0.000 1.307 163 P CA -0.073 63.017 63.100 -0.016 0.000 0.777 163 P CB 0.630 32.302 31.700 -0.047 0.000 0.883 164 I N 3.060 123.623 120.570 -0.011 0.000 2.312 164 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 164 I C 1.361 177.546 176.117 0.112 0.000 1.008 164 I CA 0.402 61.710 61.300 0.013 0.000 1.226 164 I CB 1.034 39.006 38.000 -0.048 0.000 1.371 164 I HN 0.372 nan 8.210 nan 0.000 0.468 165 E N 3.438 123.705 120.200 0.111 0.000 2.511 165 E HA 0.216 4.566 4.350 -0.001 0.000 0.209 165 E C 0.852 177.412 176.600 -0.067 0.000 0.986 165 E CA -0.164 56.311 56.400 0.126 0.000 0.974 165 E CB 0.627 30.384 29.700 0.095 0.000 1.030 165 E HN 0.751 nan 8.360 nan 0.000 0.490 166 G N 1.774 110.488 108.800 -0.143 0.000 2.807 166 G HA2 0.415 4.375 3.960 -0.001 0.000 0.316 166 G HA3 0.415 4.375 3.960 -0.001 0.000 0.316 166 G C -0.637 173.641 174.900 -1.038 0.000 0.900 166 G CA -0.180 44.522 45.100 -0.664 0.000 1.499 166 G HN 0.134 nan 8.290 nan 0.000 0.484 167 F N -0.845 118.405 119.950 -1.167 0.000 2.725 167 F HA 0.441 4.967 4.527 -0.001 0.000 0.309 167 F C -1.441 174.230 175.800 -0.215 0.000 1.132 167 F CA -1.681 55.955 58.000 -0.607 0.000 0.957 167 F CB 1.249 40.087 39.000 -0.269 0.000 1.286 167 F HN 0.088 nan 8.300 nan 0.000 0.440 168 D N 2.343 122.804 120.400 0.101 0.000 2.402 168 D HA 0.365 5.004 4.640 -0.001 0.000 0.235 168 D C 1.108 177.459 176.300 0.085 0.000 1.226 168 D CA 0.655 54.695 54.000 0.067 0.000 0.918 168 D CB 1.820 42.734 40.800 0.191 0.000 1.043 168 D HN 0.835 nan 8.370 nan 0.000 0.506 169 A N 3.616 126.318 122.820 -0.196 0.000 1.940 169 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 169 A C 2.126 179.791 177.584 0.135 0.000 1.176 169 A CA 1.842 53.917 52.037 0.063 0.000 0.631 169 A CB -0.166 18.782 19.000 -0.088 0.000 0.814 169 A HN 0.606 nan 8.150 nan 0.000 0.446 170 A N -0.440 122.424 122.820 0.072 0.000 1.902 170 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 170 A C 1.983 179.629 177.584 0.103 0.000 1.181 170 A CA 1.735 53.818 52.037 0.077 0.000 0.623 170 A CB -0.497 18.535 19.000 0.053 0.000 0.818 170 A HN 0.416 nan 8.150 nan 0.000 0.443 171 I N -0.457 120.188 120.570 0.126 0.000 2.286 171 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 171 I C 2.319 178.532 176.117 0.161 0.000 1.104 171 I CA 0.721 62.097 61.300 0.127 0.000 1.397 171 I CB -0.272 37.809 38.000 0.135 0.000 1.072 171 I HN 0.282 nan 8.210 nan 0.000 0.417 172 L N -0.022 121.340 121.223 0.232 0.000 2.093 172 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 172 L C 1.965 179.003 176.870 0.280 0.000 1.085 172 L CA 1.705 56.715 54.840 0.283 0.000 0.755 172 L CB -0.601 41.642 42.059 0.306 0.000 0.904 172 L HN 0.261 nan 8.230 nan 0.000 0.435 173 D N 0.049 120.574 120.400 0.207 0.000 2.084 173 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 173 D C 2.180 178.568 176.300 0.148 0.000 0.990 173 D CA 1.560 55.659 54.000 0.165 0.000 0.826 173 D CB 0.032 40.904 40.800 0.120 0.000 0.971 173 D HN 0.330 nan 8.370 nan 0.000 0.453 174 A N 0.718 123.604 122.820 0.110 0.000 1.877 174 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 174 A C 2.118 179.725 177.584 0.038 0.000 1.186 174 A CA 2.076 54.153 52.037 0.065 0.000 0.620 174 A CB -0.692 18.337 19.000 0.048 0.000 0.822 174 A HN 0.223 nan 8.150 nan 0.000 0.443 175 E N -1.193 119.030 120.200 0.039 0.000 2.209 175 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 175 E C 0.959 177.364 176.600 -0.325 0.000 0.993 175 E CA 1.370 57.698 56.400 -0.120 0.000 0.819 175 E CB -0.320 29.314 29.700 -0.109 0.000 0.745 175 E HN 0.628 nan 8.360 nan 0.000 0.477 176 F N -1.564 118.385 119.950 -0.002 0.000 2.682 176 F HA 0.368 4.894 4.527 -0.001 0.000 0.308 176 F C 1.453 177.244 175.800 -0.016 0.000 1.093 176 F CA 0.316 58.307 58.000 -0.014 0.000 1.244 176 F CB 1.355 40.340 39.000 -0.025 0.000 1.052 176 F HN 0.143 nan 8.300 nan 0.000 0.573 177 G N 1.245 110.117 108.800 0.119 0.000 2.136 177 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 177 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 177 G C 0.300 175.247 174.900 0.078 0.000 0.989 177 G CA -0.070 45.073 45.100 0.072 0.000 0.682 177 G HN 0.237 nan 8.290 nan 0.000 0.522 178 L N -0.747 120.542 121.223 0.109 0.000 2.475 178 L HA 0.369 4.708 4.340 -0.001 0.000 0.250 178 L C 1.888 178.801 176.870 0.071 0.000 1.224 178 L CA 0.666 55.566 54.840 0.100 0.000 0.821 178 L CB 0.643 42.769 42.059 0.112 0.000 1.141 178 L HN 0.423 nan 8.230 nan 0.000 0.494 179 K N -0.266 120.168 120.400 0.056 0.000 3.495 179 K HA -0.295 4.024 4.320 -0.001 0.000 0.288 179 K C 1.225 177.815 176.600 -0.017 0.000 0.908 179 K CA 2.015 58.308 56.287 0.010 0.000 1.231 179 K CB -0.754 31.761 32.500 0.025 0.000 1.399 179 K HN 0.732 nan 8.250 nan 0.000 0.465 180 E N 0.708 120.908 120.200 0.001 0.000 2.122 180 E HA 0.062 4.412 4.350 -0.001 0.000 0.190 180 E C 1.178 177.760 176.600 -0.030 0.000 0.977 180 E CA 1.379 57.773 56.400 -0.010 0.000 0.820 180 E CB 0.161 29.866 29.700 0.007 0.000 0.770 180 E HN 0.464 nan 8.360 nan 0.000 0.462 181 K N -0.743 119.644 120.400 -0.023 0.000 2.404 181 K HA 0.249 4.568 4.320 -0.001 0.000 0.194 181 K C 0.348 176.788 176.600 -0.266 0.000 1.023 181 K CA 0.573 56.829 56.287 -0.052 0.000 1.094 181 K CB 1.040 33.577 32.500 0.062 0.000 0.841 181 K HN 0.165 nan 8.250 nan 0.000 0.523 182 G N 1.556 110.197 108.800 -0.266 0.000 2.303 182 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 182 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 182 G C -0.688 173.804 174.900 -0.679 0.000 1.106 182 G CA -0.264 44.573 45.100 -0.439 0.000 0.900 182 G HN 0.311 nan 8.290 nan 0.000 0.495 183 Y N -1.376 118.854 120.300 -0.117 0.000 2.677 183 Y HA 0.788 5.338 4.550 -0.001 0.000 0.334 183 Y C 0.566 176.434 175.900 -0.053 0.000 1.154 183 Y CA -0.670 57.362 58.100 -0.113 0.000 1.070 183 Y CB 2.170 40.536 38.460 -0.157 0.000 1.294 183 Y HN 0.257 nan 8.280 nan 0.000 0.475 184 T N 0.050 114.710 114.554 0.178 0.000 2.885 184 T HA 0.368 4.718 4.350 -0.001 0.000 0.322 184 T C -1.288 173.491 174.700 0.132 0.000 1.387 184 T CA -1.078 61.098 62.100 0.126 0.000 1.041 184 T CB 1.562 70.489 68.868 0.098 0.000 1.287 184 T HN 0.493 nan 8.240 nan 0.000 0.491 185 S N 1.187 116.989 115.700 0.170 0.000 2.610 185 S HA 0.621 5.091 4.470 -0.001 0.000 0.273 185 S C 0.688 175.482 174.600 0.324 0.000 1.274 185 S CA -0.800 57.538 58.200 0.231 0.000 1.023 185 S CB 0.877 64.291 63.200 0.357 0.000 0.962 185 S HN 0.604 nan 8.310 nan 0.000 0.523 186 L N 0.467 121.890 121.223 0.334 0.000 2.753 186 L HA 0.360 4.700 4.340 -0.001 0.000 0.238 186 L C -0.792 176.264 176.870 0.311 0.000 1.028 186 L CA 0.053 55.071 54.840 0.297 0.000 0.966 186 L CB 0.331 42.520 42.059 0.217 0.000 1.681 186 L HN 0.381 nan 8.230 nan 0.000 0.511 187 V N 0.584 120.577 119.914 0.132 0.000 2.888 187 V HA 0.468 4.588 4.120 -0.001 0.000 0.309 187 V C -0.808 175.232 176.094 -0.090 0.000 1.114 187 V CA -0.704 61.593 62.300 -0.005 0.000 0.940 187 V CB 2.914 34.517 31.823 -0.368 0.000 1.021 187 V HN -0.182 nan 8.190 nan 0.000 0.426 188 V N 3.929 123.724 119.914 -0.198 0.000 2.448 188 V HA 0.572 4.691 4.120 -0.001 0.000 0.295 188 V C -0.514 175.518 176.094 -0.103 0.000 1.025 188 V CA -0.566 61.576 62.300 -0.263 0.000 0.859 188 V CB 1.969 33.490 31.823 -0.503 0.000 0.988 188 V HN 0.616 nan 8.190 nan 0.000 0.431 189 V N 6.852 126.751 119.914 -0.024 0.000 2.340 189 V HA 0.343 4.462 4.120 -0.001 0.000 0.277 189 V C -2.601 173.491 176.094 -0.002 0.000 1.017 189 V CA -1.748 60.581 62.300 0.049 0.000 0.820 189 V CB 1.571 33.537 31.823 0.238 0.000 1.028 189 V HN 0.714 nan 8.190 nan 0.000 0.436 190 P HA 0.333 nan 4.420 nan 0.000 0.276 190 P C -0.628 176.519 177.300 -0.254 0.000 1.235 190 P CA 0.058 62.987 63.100 -0.285 0.000 0.772 190 P CB 1.292 32.697 31.700 -0.491 0.000 0.871 191 V N 2.918 122.699 119.914 -0.222 0.000 2.769 191 V HA 0.929 5.048 4.120 -0.001 0.000 0.312 191 V C 0.638 176.667 176.094 -0.108 0.000 1.061 191 V CA 0.080 62.336 62.300 -0.074 0.000 0.931 191 V CB 1.665 33.487 31.823 -0.001 0.000 1.010 191 V HN 0.904 nan 8.190 nan 0.000 0.433 192 G N 2.325 111.151 108.800 0.044 0.000 2.455 192 G HA2 0.236 4.196 3.960 -0.001 0.000 0.223 192 G HA3 0.236 4.196 3.960 -0.001 0.000 0.223 192 G C -1.497 173.392 174.900 -0.017 0.000 1.226 192 G CA -0.684 44.432 45.100 0.028 0.000 0.948 192 G HN 0.629 nan 8.290 nan 0.000 0.478 193 H N 0.763 119.990 119.070 0.262 0.000 2.569 193 H HA 0.450 5.006 4.556 -0.001 0.000 0.357 193 H C -0.266 175.159 175.328 0.162 0.000 1.153 193 H CA -0.298 55.859 56.048 0.181 0.000 1.193 193 H CB 1.659 31.481 29.762 0.099 0.000 1.602 193 H HN 0.775 nan 8.280 nan 0.000 0.523 194 H N 0.409 119.495 119.070 0.027 0.000 2.547 194 H HA 0.325 4.881 4.556 -0.001 0.000 0.362 194 H C -0.375 174.943 175.328 -0.017 0.000 1.181 194 H CA -0.628 55.350 56.048 -0.117 0.000 1.376 194 H CB 0.893 30.567 29.762 -0.147 0.000 1.488 194 H HN 0.549 nan 8.280 nan 0.000 0.583 195 S N 0.717 116.328 115.700 -0.149 0.000 2.704 195 S HA 0.284 4.753 4.470 -0.001 0.000 0.305 195 S C 1.366 175.892 174.600 -0.125 0.000 1.107 195 S CA -0.303 57.805 58.200 -0.153 0.000 0.993 195 S CB 1.156 64.337 63.200 -0.032 0.000 1.110 195 S HN 0.741 nan 8.310 nan 0.000 0.534 196 V N -1.782 118.080 119.914 -0.085 0.000 3.026 196 V HA 0.001 4.121 4.120 -0.001 0.000 0.265 196 V C 1.455 177.565 176.094 0.026 0.000 1.121 196 V CA 1.668 63.951 62.300 -0.028 0.000 1.142 196 V CB -1.445 30.365 31.823 -0.021 0.000 0.730 196 V HN 0.839 nan 8.190 nan 0.000 0.503 197 E N 0.827 121.048 120.200 0.035 0.000 2.482 197 E HA 0.022 4.371 4.350 -0.001 0.000 0.196 197 E C 0.649 177.310 176.600 0.102 0.000 1.047 197 E CA 0.569 57.017 56.400 0.080 0.000 0.869 197 E CB -0.109 29.640 29.700 0.081 0.000 0.836 197 E HN 0.799 nan 8.360 nan 0.000 0.520 198 D N -0.204 120.218 120.400 0.037 0.000 2.393 198 D HA -0.021 4.619 4.640 -0.001 0.000 0.232 198 D C 0.582 176.836 176.300 -0.077 0.000 1.192 198 D CA -0.374 53.581 54.000 -0.075 0.000 0.882 198 D CB 0.208 40.992 40.800 -0.026 0.000 1.038 198 D HN 0.045 nan 8.370 nan 0.000 0.499 199 F N 2.666 122.624 119.950 0.013 0.000 2.259 199 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 199 F C 1.671 177.435 175.800 -0.060 0.000 1.088 199 F CA 0.139 58.131 58.000 -0.012 0.000 1.358 199 F CB -0.938 38.063 39.000 0.002 0.000 1.040 199 F HN 0.227 nan 8.300 nan 0.000 0.505 200 N N 0.993 119.370 118.700 -0.539 0.000 2.635 200 N HA -0.050 4.689 4.740 -0.001 0.000 0.191 200 N C 1.605 176.789 175.510 -0.544 0.000 1.155 200 N CA 0.848 53.677 53.050 -0.368 0.000 0.927 200 N CB -0.280 37.963 38.487 -0.406 0.000 0.976 200 N HN 0.483 nan 8.380 nan 0.000 0.448 201 A N -1.521 120.963 122.820 -0.559 0.000 2.021 201 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 201 A C 1.998 179.404 177.584 -0.297 0.000 1.163 201 A CA 1.312 52.937 52.037 -0.686 0.000 0.676 201 A CB -0.272 18.500 19.000 -0.379 0.000 0.818 201 A HN 0.369 nan 8.150 nan 0.000 0.453 202 T N -0.800 113.667 114.554 -0.145 0.000 3.040 202 T HA 0.237 4.586 4.350 -0.001 0.000 0.252 202 T C 0.408 175.084 174.700 -0.040 0.000 1.064 202 T CA -0.170 61.895 62.100 -0.058 0.000 1.110 202 T CB -0.121 68.745 68.868 -0.004 0.000 0.921 202 T HN 0.089 nan 8.240 nan 0.000 0.480 203 L N 3.894 125.100 121.223 -0.029 0.000 2.456 203 L HA 0.320 4.659 4.340 -0.001 0.000 0.272 203 L C -1.722 175.137 176.870 -0.018 0.000 1.189 203 L CA -2.414 52.430 54.840 0.006 0.000 0.846 203 L CB -0.246 41.854 42.059 0.067 0.000 1.111 203 L HN 0.106 nan 8.230 nan 0.000 0.475 204 P HA 0.120 nan 4.420 nan 0.000 0.274 204 P C -0.830 176.473 177.300 0.006 0.000 1.237 204 P CA -0.605 62.494 63.100 -0.002 0.000 0.793 204 P CB 0.715 32.418 31.700 0.004 0.000 0.977 205 K N 0.710 121.113 120.400 0.005 0.000 2.218 205 K HA 0.381 4.700 4.320 -0.001 0.000 0.276 205 K C -0.214 176.397 176.600 0.018 0.000 1.022 205 K CA -0.263 56.033 56.287 0.015 0.000 0.946 205 K CB 0.360 32.868 32.500 0.013 0.000 1.000 205 K HN 0.429 nan 8.250 nan 0.000 0.468 206 S N 3.159 118.874 115.700 0.025 0.000 2.536 206 S HA 0.654 5.123 4.470 -0.001 0.000 0.287 206 S C -1.486 173.129 174.600 0.026 0.000 1.101 206 S CA -0.910 57.305 58.200 0.025 0.000 0.950 206 S CB 0.828 64.045 63.200 0.028 0.000 1.056 206 S HN 0.580 nan 8.310 nan 0.000 0.481 207 R N 2.311 122.825 120.500 0.022 0.000 2.680 207 R HA 0.434 4.774 4.340 -0.001 0.000 0.269 207 R C -1.198 175.114 176.300 0.020 0.000 1.026 207 R CA -0.747 55.366 56.100 0.023 0.000 0.889 207 R CB 0.788 31.100 30.300 0.020 0.000 1.241 207 R HN 0.693 nan 8.270 nan 0.000 0.463 208 L N 3.555 124.790 121.223 0.020 0.000 2.439 208 L HA 0.260 4.599 4.340 -0.001 0.000 0.269 208 L C -1.390 175.490 176.870 0.016 0.000 1.179 208 L CA -1.415 53.436 54.840 0.018 0.000 0.828 208 L CB 0.250 42.320 42.059 0.019 0.000 1.106 208 L HN 0.309 nan 8.230 nan 0.000 0.467 209 P HA -0.028 nan 4.420 nan 0.000 0.267 209 P C -0.192 177.117 177.300 0.013 0.000 1.200 209 P CA -0.151 62.957 63.100 0.013 0.000 0.772 209 P CB 0.669 32.376 31.700 0.012 0.000 0.855 210 Q N 1.292 121.100 119.800 0.013 0.000 2.291 210 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 210 Q C 1.504 177.512 176.000 0.013 0.000 0.976 210 Q CA 1.630 57.441 55.803 0.013 0.000 0.875 210 Q CB -0.337 28.409 28.738 0.012 0.000 0.927 210 Q HN 0.595 nan 8.270 nan 0.000 0.450 211 N N -0.638 118.069 118.700 0.012 0.000 2.571 211 N HA -0.085 4.655 4.740 -0.001 0.000 0.189 211 N C 1.045 176.562 175.510 0.012 0.000 1.154 211 N CA 0.898 53.955 53.050 0.011 0.000 0.907 211 N CB 0.042 38.534 38.487 0.010 0.000 0.977 211 N HN 0.283 nan 8.380 nan 0.000 0.449 212 I N -0.923 119.655 120.570 0.013 0.000 3.718 212 I HA 0.007 4.176 4.170 -0.001 0.000 0.297 212 I C 1.183 177.309 176.117 0.015 0.000 1.220 212 I CA 0.933 62.241 61.300 0.013 0.000 1.381 212 I CB 0.058 38.066 38.000 0.014 0.000 1.238 212 I HN 0.258 nan 8.210 nan 0.000 0.448 213 T N -0.954 113.610 114.554 0.016 0.000 3.044 213 T HA 0.279 4.628 4.350 -0.001 0.000 0.250 213 T C 0.297 175.008 174.700 0.018 0.000 1.081 213 T CA 0.067 62.178 62.100 0.018 0.000 1.040 213 T CB 0.260 69.140 68.868 0.019 0.000 0.962 213 T HN 0.063 nan 8.240 nan 0.000 0.506 214 L N 1.451 122.684 121.223 0.017 0.000 2.386 214 L HA 0.643 4.983 4.340 -0.001 0.000 0.271 214 L C -1.461 175.419 176.870 0.015 0.000 0.993 214 L CA -0.392 54.458 54.840 0.017 0.000 0.819 214 L CB 2.363 44.432 42.059 0.016 0.000 1.294 214 L HN -0.042 nan 8.230 nan 0.000 0.414 215 T N 3.028 117.592 114.554 0.016 0.000 2.812 215 T HA 0.403 4.752 4.350 -0.001 0.000 0.282 215 T C -0.957 173.752 174.700 0.015 0.000 0.990 215 T CA -0.530 61.579 62.100 0.015 0.000 0.960 215 T CB 1.413 70.290 68.868 0.015 0.000 0.948 215 T HN 0.524 nan 8.240 nan 0.000 0.438 216 E N 2.199 122.407 120.200 0.014 0.000 2.133 216 E HA 0.580 4.930 4.350 -0.001 0.000 0.274 216 E C -0.153 176.455 176.600 0.013 0.000 0.930 216 E CA -0.749 55.660 56.400 0.014 0.000 0.770 216 E CB 1.667 31.375 29.700 0.012 0.000 1.104 216 E HN 0.503 nan 8.360 nan 0.000 0.403 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556