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 2ez6_1_A DATA FIRST_RESID 3 DATA SEQUENCE MLEQLEKKLG YTFKDKSLLE KALTHVSYSK KEHYETLEFL GNALVNFFIV DATA SEQUENCE DLLVQYSPNK REGFLSPLKA YLISEEFFNL LAQKLELHKF IRIKRGKINE DATA SEQUENCE TIIGDVFEAL WAAVYIDSGR DANFTRELFY KLFKEDILSA IKEGRVKKDY DATA SEQUENCE KTILQEITQK RWKERPEYRL ISVEGPHHKK KFIVEAKIKE YRTLGEGKSK DATA SEQUENCE KEAEQRAAEE LIKLLEES 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.414 176.300 0.190 0.000 1.140 3 M CA 0.000 55.393 55.300 0.155 0.000 0.988 3 M CB 0.000 32.683 32.600 0.139 0.000 1.302 4 L N 0.855 122.111 121.223 0.056 0.000 2.079 4 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 4 L C 1.613 178.422 176.870 -0.102 0.000 1.081 4 L CA 1.800 56.591 54.840 -0.081 0.000 0.752 4 L CB -0.707 41.291 42.059 -0.102 0.000 0.896 4 L HN 0.469 nan 8.230 nan 0.000 0.433 5 E N -0.216 119.968 120.200 -0.028 0.000 2.160 5 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 5 E C 2.184 178.778 176.600 -0.012 0.000 0.991 5 E CA 1.032 57.420 56.400 -0.020 0.000 0.810 5 E CB -0.099 29.602 29.700 0.002 0.000 0.742 5 E HN 0.605 nan 8.360 nan 0.000 0.466 6 Q N 0.164 119.987 119.800 0.038 0.000 2.119 6 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 6 Q C 2.263 178.254 176.000 -0.015 0.000 0.972 6 Q CA 0.768 56.630 55.803 0.098 0.000 0.847 6 Q CB -0.052 28.856 28.738 0.284 0.000 0.903 6 Q HN 0.191 nan 8.270 nan 0.000 0.433 7 L N 1.136 122.152 121.223 -0.345 0.000 2.156 7 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 7 L C 1.700 178.417 176.870 -0.255 0.000 1.095 7 L CA 1.713 56.181 54.840 -0.620 0.000 0.770 7 L CB -0.189 41.098 42.059 -1.286 0.000 0.914 7 L HN 0.106 nan 8.230 nan 0.000 0.439 8 E N -0.466 119.642 120.200 -0.154 0.000 2.110 8 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 8 E C 2.057 178.655 176.600 -0.003 0.000 0.988 8 E CA 1.219 57.606 56.400 -0.022 0.000 0.804 8 E CB -0.098 29.605 29.700 0.004 0.000 0.745 8 E HN 0.456 nan 8.360 nan 0.000 0.458 9 K N 1.405 121.796 120.400 -0.014 0.000 2.057 9 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 9 K C 1.865 178.473 176.600 0.014 0.000 1.050 9 K CA 1.217 57.509 56.287 0.008 0.000 0.935 9 K CB 0.163 32.674 32.500 0.017 0.000 0.715 9 K HN -0.062 nan 8.250 nan 0.000 0.439 10 K N 0.208 120.613 120.400 0.008 0.000 2.057 10 K HA -0.129 4.189 4.320 -0.002 0.000 0.206 10 K C 2.012 178.619 176.600 0.012 0.000 1.050 10 K CA 0.889 57.191 56.287 0.024 0.000 0.935 10 K CB -0.104 32.426 32.500 0.050 0.000 0.715 10 K HN 0.050 nan 8.250 nan 0.000 0.439 11 L N 0.202 121.424 121.223 -0.002 0.000 2.141 11 L HA -0.010 4.328 4.340 -0.002 0.000 0.209 11 L C 1.199 178.097 176.870 0.046 0.000 1.094 11 L CA 1.950 56.794 54.840 0.006 0.000 0.763 11 L CB -0.807 41.237 42.059 -0.025 0.000 0.908 11 L HN 0.563 nan 8.230 nan 0.000 0.437 12 G N -1.950 106.887 108.800 0.060 0.000 2.171 12 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.238 12 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.238 12 G C -0.112 174.895 174.900 0.179 0.000 1.039 12 G CA 0.262 45.409 45.100 0.078 0.000 0.759 12 G HN 0.365 nan 8.290 nan 0.000 0.501 13 Y N 0.166 120.477 120.300 0.019 0.000 2.442 13 Y HA 0.564 5.113 4.550 -0.002 0.000 0.330 13 Y C -0.349 175.570 175.900 0.033 0.000 1.100 13 Y CA -0.458 57.663 58.100 0.036 0.000 1.034 13 Y CB 1.408 39.878 38.460 0.016 0.000 1.285 13 Y HN 0.167 nan 8.280 nan 0.000 0.440 14 T N 7.139 121.284 114.554 -0.681 0.000 2.744 14 T HA 0.394 4.742 4.350 -0.002 0.000 0.291 14 T C -0.635 173.601 174.700 -0.774 0.000 0.957 14 T CA -0.163 61.646 62.100 -0.485 0.000 1.002 14 T CB -0.001 68.701 68.868 -0.276 0.000 0.919 14 T HN 0.372 nan 8.240 nan 0.000 0.468 15 F N 2.363 122.061 119.950 -0.420 0.000 2.418 15 F HA 0.297 4.823 4.527 -0.001 0.000 0.341 15 F C 1.645 177.353 175.800 -0.153 0.000 1.120 15 F CA -0.368 57.510 58.000 -0.204 0.000 1.232 15 F CB 1.019 40.000 39.000 -0.032 0.000 1.175 15 F HN 0.514 nan 8.300 nan 0.000 0.569 16 K N 0.613 121.055 120.400 0.070 0.000 2.128 16 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 16 K C -0.009 176.644 176.600 0.088 0.000 1.050 16 K CA 0.734 57.041 56.287 0.032 0.000 0.966 16 K CB 0.132 32.634 32.500 0.002 0.000 0.759 16 K HN 0.541 nan 8.250 nan 0.000 0.454 17 D N 1.212 121.713 120.400 0.170 0.000 2.473 17 D HA 0.082 4.721 4.640 -0.002 0.000 0.226 17 D C 0.295 176.679 176.300 0.140 0.000 1.089 17 D CA -0.162 53.919 54.000 0.135 0.000 0.883 17 D CB 1.167 42.042 40.800 0.126 0.000 1.029 17 D HN -0.040 nan 8.370 nan 0.000 0.517 18 K N 1.278 121.707 120.400 0.050 0.000 2.147 18 K HA -0.108 4.210 4.320 -0.002 0.000 0.205 18 K C 1.827 178.369 176.600 -0.096 0.000 1.049 18 K CA 0.817 57.072 56.287 -0.053 0.000 0.936 18 K CB -0.516 31.959 32.500 -0.042 0.000 0.722 18 K HN 0.475 nan 8.250 nan 0.000 0.446 19 S N 1.187 116.868 115.700 -0.032 0.000 2.419 19 S HA -0.090 4.379 4.470 -0.002 0.000 0.233 19 S C 2.069 176.646 174.600 -0.039 0.000 1.016 19 S CA 0.632 58.815 58.200 -0.028 0.000 0.974 19 S CB -0.457 62.744 63.200 0.002 0.000 0.786 19 S HN 0.219 nan 8.310 nan 0.000 0.492 20 L N 0.058 121.269 121.223 -0.020 0.000 2.044 20 L HA 0.024 4.363 4.340 -0.002 0.000 0.205 20 L C 2.554 179.340 176.870 -0.140 0.000 1.075 20 L CA 1.298 56.144 54.840 0.009 0.000 0.747 20 L CB -0.389 41.768 42.059 0.163 0.000 0.903 20 L HN 0.387 nan 8.230 nan 0.000 0.435 21 L N 0.106 121.048 121.223 -0.469 0.000 2.046 21 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 21 L C 2.267 178.917 176.870 -0.366 0.000 1.077 21 L CA 1.796 56.154 54.840 -0.804 0.000 0.747 21 L CB -0.568 40.670 42.059 -1.368 0.000 0.896 21 L HN 0.253 nan 8.230 nan 0.000 0.432 22 E N -0.411 119.644 120.200 -0.242 0.000 2.051 22 E HA -0.279 4.069 4.350 -0.002 0.000 0.192 22 E C 2.157 178.723 176.600 -0.056 0.000 0.991 22 E CA 1.401 57.724 56.400 -0.128 0.000 0.799 22 E CB -0.284 29.369 29.700 -0.079 0.000 0.748 22 E HN 0.453 nan 8.360 nan 0.000 0.449 23 K N 0.816 121.198 120.400 -0.030 0.000 2.103 23 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 23 K C 2.117 178.776 176.600 0.098 0.000 1.048 23 K CA 1.224 57.531 56.287 0.033 0.000 0.930 23 K CB -0.123 32.392 32.500 0.024 0.000 0.716 23 K HN 0.095 nan 8.250 nan 0.000 0.444 24 A N 0.933 123.782 122.820 0.048 0.000 2.019 24 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 24 A C 1.915 179.563 177.584 0.106 0.000 1.164 24 A CA 1.074 53.160 52.037 0.082 0.000 0.644 24 A CB -0.290 18.695 19.000 -0.026 0.000 0.805 24 A HN 0.327 nan 8.150 nan 0.000 0.449 25 L N -0.456 120.802 121.223 0.059 0.000 2.567 25 L HA 0.071 4.410 4.340 -0.002 0.000 0.225 25 L C 0.035 177.005 176.870 0.167 0.000 1.119 25 L CA 0.065 54.948 54.840 0.072 0.000 0.871 25 L CB -0.074 41.978 42.059 -0.013 0.000 1.036 25 L HN 0.101 nan 8.230 nan 0.000 0.459 26 T N -0.132 114.555 114.554 0.222 0.000 2.749 26 T HA 0.187 4.536 4.350 -0.002 0.000 0.287 26 T C -0.184 174.641 174.700 0.209 0.000 0.970 26 T CA -0.323 61.879 62.100 0.169 0.000 0.980 26 T CB 0.849 69.766 68.868 0.082 0.000 0.924 26 T HN 0.082 nan 8.240 nan 0.000 0.456 27 H N 2.814 121.932 119.070 0.080 0.000 2.551 27 H HA 0.204 4.758 4.556 -0.002 0.000 0.358 27 H C 1.240 176.477 175.328 -0.152 0.000 1.151 27 H CA -0.376 55.585 56.048 -0.144 0.000 1.374 27 H CB 1.393 31.190 29.762 0.058 0.000 1.473 27 H HN 0.438 nan 8.280 nan 0.000 0.574 28 V N 3.882 123.225 119.914 -0.952 0.000 2.568 28 V HA -0.266 3.853 4.120 -0.002 0.000 0.253 28 V C 2.274 178.235 176.094 -0.222 0.000 1.072 28 V CA 2.593 64.448 62.300 -0.742 0.000 1.084 28 V CB -0.725 30.392 31.823 -1.176 0.000 0.676 28 V HN 0.877 nan 8.190 nan 0.000 0.469 29 S N -1.204 114.535 115.700 0.066 0.000 2.402 29 S HA -0.255 4.214 4.470 -0.002 0.000 0.229 29 S C 1.973 176.676 174.600 0.173 0.000 1.021 29 S CA 1.760 60.076 58.200 0.195 0.000 0.974 29 S CB -0.722 62.674 63.200 0.326 0.000 0.800 29 S HN 0.775 nan 8.310 nan 0.000 0.484 30 Y N 1.944 122.298 120.300 0.089 0.000 2.397 30 Y HA 0.382 4.931 4.550 -0.002 0.000 0.292 30 Y C 0.944 176.868 175.900 0.040 0.000 1.115 30 Y CA 0.677 58.816 58.100 0.064 0.000 1.208 30 Y CB 0.202 38.714 38.460 0.086 0.000 1.046 30 Y HN 0.388 nan 8.280 nan 0.000 0.552 31 S N 0.366 116.213 115.700 0.245 0.000 2.737 31 S HA 0.229 4.698 4.470 -0.002 0.000 0.269 31 S C 0.322 174.997 174.600 0.125 0.000 1.150 31 S CA -0.725 57.575 58.200 0.167 0.000 1.077 31 S CB 0.575 63.928 63.200 0.256 0.000 1.075 31 S HN 0.448 nan 8.310 nan 0.000 0.476 32 K N 4.267 124.710 120.400 0.070 0.000 2.283 32 K HA -0.043 4.276 4.320 -0.002 0.000 0.202 32 K C 1.443 178.129 176.600 0.142 0.000 1.048 32 K CA 1.239 57.570 56.287 0.075 0.000 0.948 32 K CB -0.176 32.338 32.500 0.023 0.000 0.742 32 K HN 0.621 nan 8.250 nan 0.000 0.458 33 K N 0.024 120.482 120.400 0.097 0.000 2.244 33 K HA 0.113 4.431 4.320 -0.002 0.000 0.200 33 K C 0.055 176.655 176.600 -0.000 0.000 1.052 33 K CA 0.158 56.473 56.287 0.047 0.000 0.980 33 K CB 0.342 32.856 32.500 0.023 0.000 0.838 33 K HN -0.053 nan 8.250 nan 0.000 0.481 34 E N 2.099 122.320 120.200 0.035 0.000 2.489 34 E HA 0.186 4.534 4.350 -0.002 0.000 0.232 34 E C -1.219 175.401 176.600 0.034 0.000 0.990 34 E CA -0.362 56.031 56.400 -0.012 0.000 0.768 34 E CB 0.984 30.698 29.700 0.023 0.000 1.270 34 E HN 0.490 nan 8.360 nan 0.000 0.423 35 H N -1.584 117.464 119.070 -0.036 0.000 2.908 35 H HA 0.328 4.883 4.556 -0.002 0.000 0.350 35 H C 0.366 175.660 175.328 -0.056 0.000 1.217 35 H CA -1.043 54.946 56.048 -0.099 0.000 1.168 35 H CB 0.228 29.838 29.762 -0.253 0.000 1.891 35 H HN 0.208 nan 8.280 nan 0.000 0.566 36 Y N -1.101 119.313 120.300 0.190 0.000 2.502 36 Y HA 0.191 4.739 4.550 -0.002 0.000 0.295 36 Y C 1.733 177.725 175.900 0.154 0.000 1.193 36 Y CA 0.254 58.429 58.100 0.125 0.000 1.295 36 Y CB -0.500 38.035 38.460 0.124 0.000 1.059 36 Y HN 0.833 nan 8.280 nan 0.000 0.514 37 E N 1.094 121.451 120.200 0.262 0.000 2.049 37 E HA -0.206 4.143 4.350 -0.002 0.000 0.198 37 E C 1.408 178.143 176.600 0.224 0.000 1.007 37 E CA 2.387 58.951 56.400 0.273 0.000 0.809 37 E CB -0.031 29.823 29.700 0.256 0.000 0.749 37 E HN 0.570 nan 8.360 nan 0.000 0.450 38 T N 1.400 116.018 114.554 0.107 0.000 2.821 38 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 38 T C 1.932 176.757 174.700 0.209 0.000 1.046 38 T CA 0.886 63.058 62.100 0.120 0.000 1.139 38 T CB -0.142 68.745 68.868 0.030 0.000 0.871 38 T HN 0.146 nan 8.240 nan 0.000 0.454 39 L N 0.860 122.195 121.223 0.186 0.000 2.083 39 L HA -0.090 4.248 4.340 -0.002 0.000 0.209 39 L C 2.879 179.870 176.870 0.202 0.000 1.083 39 L CA 1.348 56.299 54.840 0.185 0.000 0.752 39 L CB -0.519 41.641 42.059 0.167 0.000 0.899 39 L HN 0.328 nan 8.230 nan 0.000 0.433 40 E N 0.201 120.555 120.200 0.257 0.000 2.077 40 E HA -0.272 4.076 4.350 -0.002 0.000 0.193 40 E C 2.181 178.921 176.600 0.234 0.000 0.989 40 E CA 1.350 57.893 56.400 0.238 0.000 0.800 40 E CB -0.094 29.795 29.700 0.314 0.000 0.746 40 E HN 0.349 nan 8.360 nan 0.000 0.452 41 F N 1.476 121.492 119.950 0.111 0.000 2.065 41 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 41 F C 2.230 178.057 175.800 0.045 0.000 1.112 41 F CA 1.689 59.735 58.000 0.075 0.000 1.212 41 F CB -0.614 38.424 39.000 0.064 0.000 0.975 41 F HN 0.139 nan 8.300 nan 0.000 0.476 42 L N 0.585 121.877 121.223 0.115 0.000 2.046 42 L HA 0.056 4.395 4.340 -0.002 0.000 0.208 42 L C 2.440 179.252 176.870 -0.097 0.000 1.077 42 L CA 2.240 57.066 54.840 -0.025 0.000 0.747 42 L CB -1.636 40.478 42.059 0.092 0.000 0.896 42 L HN 0.205 nan 8.230 nan 0.000 0.432 43 G N -0.690 108.103 108.800 -0.011 0.000 2.442 43 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.219 43 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.219 43 G C 1.515 176.362 174.900 -0.088 0.000 1.141 43 G CA 0.891 45.970 45.100 -0.035 0.000 0.763 43 G HN 0.624 nan 8.290 nan 0.000 0.554 44 N N 0.600 119.277 118.700 -0.037 0.000 2.104 44 N HA -0.094 4.644 4.740 -0.002 0.000 0.190 44 N C 2.523 177.956 175.510 -0.128 0.000 1.024 44 N CA 1.091 54.134 53.050 -0.011 0.000 0.853 44 N CB -0.175 38.311 38.487 -0.002 0.000 1.008 44 N HN 0.280 nan 8.380 nan 0.000 0.424 45 A N 1.010 123.691 122.820 -0.232 0.000 1.898 45 A HA -0.103 4.215 4.320 -0.002 0.000 0.216 45 A C 2.097 179.497 177.584 -0.306 0.000 1.181 45 A CA 0.833 52.713 52.037 -0.261 0.000 0.620 45 A CB -0.745 18.068 19.000 -0.312 0.000 0.819 45 A HN 0.378 nan 8.150 nan 0.000 0.442 46 L N -0.091 120.884 121.223 -0.413 0.000 1.994 46 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 46 L C 2.436 178.651 176.870 -1.091 0.000 1.071 46 L CA 1.958 56.378 54.840 -0.700 0.000 0.745 46 L CB -0.502 41.140 42.059 -0.696 0.000 0.892 46 L HN 0.160 nan 8.230 nan 0.000 0.431 47 V N 0.098 119.534 119.914 -0.797 0.000 2.407 47 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 47 V C 2.385 178.262 176.094 -0.362 0.000 1.055 47 V CA 1.787 63.648 62.300 -0.732 0.000 1.049 47 V CB -1.029 30.570 31.823 -0.373 0.000 0.662 47 V HN 0.620 nan 8.190 nan 0.000 0.455 48 N N 0.339 118.930 118.700 -0.182 0.000 2.094 48 N HA -0.254 4.485 4.740 -0.002 0.000 0.191 48 N C 1.669 177.156 175.510 -0.040 0.000 1.023 48 N CA 1.927 54.948 53.050 -0.048 0.000 0.857 48 N CB -0.351 38.109 38.487 -0.044 0.000 1.013 48 N HN 0.466 nan 8.380 nan 0.000 0.426 49 F N 0.152 119.936 119.950 -0.278 0.000 2.146 49 F HA -0.007 4.516 4.527 -0.007 0.000 0.298 49 F C 1.553 177.334 175.800 -0.032 0.000 1.096 49 F CA 1.042 58.926 58.000 -0.194 0.000 1.275 49 F CB -0.709 38.116 39.000 -0.291 0.000 1.008 49 F HN -0.049 nan 8.300 nan 0.000 0.480 50 F N 0.870 120.458 119.950 -0.603 0.000 2.069 50 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 50 F C 2.535 178.238 175.800 -0.162 0.000 1.113 50 F CA 0.823 58.458 58.000 -0.609 0.000 1.214 50 F CB -1.551 36.943 39.000 -0.845 0.000 0.978 50 F HN -0.026 nan 8.300 nan 0.000 0.474 51 I N -0.247 120.394 120.570 0.118 0.000 2.127 51 I HA -0.236 3.932 4.170 -0.002 0.000 0.241 51 I C 2.572 178.750 176.117 0.102 0.000 1.075 51 I CA 1.153 62.558 61.300 0.175 0.000 1.334 51 I CB -1.497 36.607 38.000 0.172 0.000 1.040 51 I HN -0.023 nan 8.210 nan 0.000 0.405 52 V N 1.161 121.112 119.914 0.062 0.000 2.332 52 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 52 V C 2.365 178.505 176.094 0.077 0.000 1.055 52 V CA 2.209 64.551 62.300 0.070 0.000 1.038 52 V CB -0.699 31.179 31.823 0.092 0.000 0.651 52 V HN 0.365 nan 8.190 nan 0.000 0.450 53 D N -0.370 120.056 120.400 0.044 0.000 2.117 53 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 53 D C 1.905 178.254 176.300 0.081 0.000 0.987 53 D CA 1.107 55.141 54.000 0.056 0.000 0.829 53 D CB -0.107 40.663 40.800 -0.051 0.000 0.961 53 D HN 0.249 nan 8.370 nan 0.000 0.460 54 L N 0.118 121.401 121.223 0.100 0.000 2.056 54 L HA -0.033 4.305 4.340 -0.002 0.000 0.207 54 L C 2.295 179.281 176.870 0.194 0.000 1.078 54 L CA 0.985 55.907 54.840 0.137 0.000 0.749 54 L CB -0.886 41.189 42.059 0.027 0.000 0.901 54 L HN 0.162 nan 8.230 nan 0.000 0.433 55 L N -0.686 120.613 121.223 0.126 0.000 2.046 55 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 55 L C 2.451 179.381 176.870 0.101 0.000 1.077 55 L CA 1.978 56.888 54.840 0.117 0.000 0.747 55 L CB -0.556 41.552 42.059 0.082 0.000 0.896 55 L HN 0.258 nan 8.230 nan 0.000 0.432 56 V N -3.317 116.639 119.914 0.070 0.000 2.809 56 V HA -0.173 3.946 4.120 -0.002 0.000 0.256 56 V C 1.970 178.053 176.094 -0.019 0.000 1.080 56 V CA 1.524 63.847 62.300 0.038 0.000 1.102 56 V CB -0.834 31.013 31.823 0.039 0.000 0.705 56 V HN 0.638 nan 8.190 nan 0.000 0.475 57 Q N -0.981 118.779 119.800 -0.066 0.000 2.297 57 Q HA 0.121 4.460 4.340 -0.002 0.000 0.203 57 Q C 1.571 177.323 176.000 -0.413 0.000 0.931 57 Q CA 1.370 57.001 55.803 -0.288 0.000 0.885 57 Q CB 0.044 28.496 28.738 -0.478 0.000 0.991 57 Q HN 0.784 nan 8.270 nan 0.000 0.498 58 Y N -0.229 120.067 120.300 -0.006 0.000 2.481 58 Y HA 0.244 4.799 4.550 0.008 0.000 0.247 58 Y C 0.784 176.692 175.900 0.013 0.000 1.151 58 Y CA -0.430 57.666 58.100 -0.006 0.000 1.238 58 Y CB 0.910 39.358 38.460 -0.019 0.000 1.179 58 Y HN -0.134 nan 8.280 nan 0.000 0.524 59 S N 1.801 117.591 115.700 0.150 0.000 2.549 59 S HA 0.037 4.506 4.470 -0.002 0.000 0.286 59 S C -1.438 173.188 174.600 0.043 0.000 1.314 59 S CA -1.069 57.216 58.200 0.141 0.000 1.062 59 S CB 0.834 64.143 63.200 0.182 0.000 0.865 59 S HN 0.071 nan 8.310 nan 0.000 0.498 60 P HA 0.008 nan 4.420 nan 0.000 0.217 60 P C -0.061 177.097 177.300 -0.237 0.000 1.151 60 P CA 0.786 63.814 63.100 -0.120 0.000 0.828 60 P CB 0.100 31.712 31.700 -0.147 0.000 0.788 61 N N -0.311 118.136 118.700 -0.422 0.000 2.342 61 N HA 0.109 4.847 4.740 -0.002 0.000 0.293 61 N C 0.265 175.684 175.510 -0.153 0.000 1.026 61 N CA -0.341 52.434 53.050 -0.458 0.000 0.857 61 N CB 1.100 38.937 38.487 -1.084 0.000 1.256 61 N HN -0.277 nan 8.380 nan 0.000 0.484 62 K N 2.097 122.457 120.400 -0.067 0.000 2.372 62 K HA 0.202 4.521 4.320 -0.002 0.000 0.200 62 K C 0.108 176.737 176.600 0.047 0.000 1.022 62 K CA -0.148 56.150 56.287 0.018 0.000 1.125 62 K CB 0.609 33.108 32.500 -0.002 0.000 0.855 62 K HN 0.422 nan 8.250 nan 0.000 0.524 63 R N 1.427 121.955 120.500 0.047 0.000 2.590 63 R HA 0.026 4.365 4.340 -0.002 0.000 0.274 63 R C 1.100 177.467 176.300 0.111 0.000 1.061 63 R CA 0.107 56.247 56.100 0.067 0.000 1.081 63 R CB 0.452 30.786 30.300 0.056 0.000 0.984 63 R HN 0.183 nan 8.270 nan 0.000 0.448 64 E N 1.715 121.957 120.200 0.070 0.000 2.085 64 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 64 E C 1.898 178.535 176.600 0.061 0.000 0.994 64 E CA 1.473 57.907 56.400 0.058 0.000 0.801 64 E CB -0.109 29.612 29.700 0.034 0.000 0.743 64 E HN 0.894 nan 8.360 nan 0.000 0.453 65 G N -0.135 108.707 108.800 0.070 0.000 2.559 65 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.216 65 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.216 65 G C 1.154 176.107 174.900 0.088 0.000 1.126 65 G CA 0.183 45.319 45.100 0.060 0.000 0.778 65 G HN 0.195 nan 8.290 nan 0.000 0.543 66 F N 0.199 120.140 119.950 -0.016 0.000 2.399 66 F HA 0.333 4.858 4.527 -0.002 0.000 0.282 66 F C 2.332 178.122 175.800 -0.017 0.000 1.027 66 F CA 0.179 58.168 58.000 -0.019 0.000 1.333 66 F CB -0.057 38.933 39.000 -0.017 0.000 1.132 66 F HN -0.026 nan 8.300 nan 0.000 0.590 67 L N -0.314 121.004 121.223 0.158 0.000 2.042 67 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 67 L C 2.502 179.341 176.870 -0.051 0.000 1.076 67 L CA 1.518 56.395 54.840 0.061 0.000 0.749 67 L CB -1.062 41.063 42.059 0.111 0.000 0.893 67 L HN 0.142 nan 8.230 nan 0.000 0.432 68 S N -0.236 115.441 115.700 -0.038 0.000 2.343 68 S HA -0.100 4.369 4.470 -0.002 0.000 0.219 68 S C -0.222 174.320 174.600 -0.095 0.000 1.033 68 S CA 1.617 59.786 58.200 -0.052 0.000 1.014 68 S CB -1.017 62.164 63.200 -0.031 0.000 0.915 68 S HN 0.256 nan 8.310 nan 0.000 0.435 69 P HA -0.069 nan 4.420 nan 0.000 0.215 69 P C 1.577 178.770 177.300 -0.179 0.000 1.153 69 P CA 0.670 63.679 63.100 -0.152 0.000 0.853 69 P CB -0.043 31.548 31.700 -0.182 0.000 0.788 70 L N 0.054 121.107 121.223 -0.284 0.000 2.083 70 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 70 L C 2.178 178.963 176.870 -0.142 0.000 1.083 70 L CA 1.942 56.622 54.840 -0.266 0.000 0.752 70 L CB -1.104 40.689 42.059 -0.444 0.000 0.899 70 L HN -0.177 nan 8.230 nan 0.000 0.433 71 K N -0.810 119.518 120.400 -0.120 0.000 2.057 71 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 71 K C 1.998 178.532 176.600 -0.110 0.000 1.050 71 K CA 1.165 57.398 56.287 -0.089 0.000 0.935 71 K CB -0.159 32.311 32.500 -0.051 0.000 0.715 71 K HN 0.438 nan 8.250 nan 0.000 0.439 72 A N 0.641 123.403 122.820 -0.097 0.000 1.892 72 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 72 A C 2.075 179.583 177.584 -0.128 0.000 1.188 72 A CA 1.749 53.727 52.037 -0.098 0.000 0.631 72 A CB -0.963 17.994 19.000 -0.072 0.000 0.822 72 A HN 0.599 nan 8.150 nan 0.000 0.447 73 Y N 0.343 120.514 120.300 -0.215 0.000 2.242 73 Y HA -0.035 4.513 4.550 -0.003 0.000 0.291 73 Y C 1.800 177.498 175.900 -0.337 0.000 1.137 73 Y CA 1.511 59.465 58.100 -0.243 0.000 1.181 73 Y CB -0.270 38.041 38.460 -0.248 0.000 0.989 73 Y HN 0.193 nan 8.280 nan 0.000 0.527 74 L N 0.846 121.751 121.223 -0.529 0.000 2.362 74 L HA -0.098 4.241 4.340 -0.002 0.000 0.219 74 L C 1.586 178.243 176.870 -0.354 0.000 1.134 74 L CA 1.219 55.639 54.840 -0.700 0.000 0.807 74 L CB -0.426 41.398 42.059 -0.390 0.000 0.927 74 L HN 0.468 nan 8.230 nan 0.000 0.447 75 I N -4.096 116.244 120.570 -0.383 0.000 3.936 75 I HA 0.225 4.394 4.170 -0.002 0.000 0.330 75 I C 0.891 176.463 176.117 -0.908 0.000 1.509 75 I CA -0.519 60.468 61.300 -0.522 0.000 1.126 75 I CB 0.209 38.121 38.000 -0.148 0.000 1.115 75 I HN 0.020 nan 8.210 nan 0.000 0.424 76 S N 0.155 115.417 115.700 -0.729 0.000 2.617 76 S HA 0.185 4.653 4.470 -0.002 0.000 0.269 76 S C 1.073 175.302 174.600 -0.618 0.000 1.292 76 S CA -0.079 57.797 58.200 -0.539 0.000 1.010 76 S CB 1.938 64.940 63.200 -0.331 0.000 0.944 76 S HN 0.492 nan 8.310 nan 0.000 0.536 77 E N 0.824 120.825 120.200 -0.333 0.000 2.097 77 E HA -0.278 4.070 4.350 -0.002 0.000 0.196 77 E C 1.825 178.343 176.600 -0.137 0.000 1.000 77 E CA 1.644 57.940 56.400 -0.173 0.000 0.804 77 E CB -0.258 29.407 29.700 -0.058 0.000 0.740 77 E HN 0.888 nan 8.360 nan 0.000 0.454 78 E N -0.540 119.589 120.200 -0.118 0.000 2.049 78 E HA -0.239 4.109 4.350 -0.002 0.000 0.198 78 E C 1.909 178.464 176.600 -0.076 0.000 1.007 78 E CA 1.508 57.878 56.400 -0.049 0.000 0.809 78 E CB -0.281 29.443 29.700 0.040 0.000 0.749 78 E HN 0.334 nan 8.360 nan 0.000 0.450 79 F N 0.202 119.919 119.950 -0.389 0.000 2.186 79 F HA -0.162 4.363 4.527 -0.002 0.000 0.299 79 F C 1.904 177.574 175.800 -0.215 0.000 1.090 79 F CA 1.062 58.821 58.000 -0.401 0.000 1.307 79 F CB -0.215 38.353 39.000 -0.721 0.000 1.019 79 F HN 0.072 nan 8.300 nan 0.000 0.489 80 F N 0.661 120.369 119.950 -0.403 0.000 2.171 80 F HA -0.184 4.341 4.527 -0.003 0.000 0.300 80 F C 2.405 177.765 175.800 -0.735 0.000 1.090 80 F CA 0.943 58.493 58.000 -0.749 0.000 1.293 80 F CB -1.582 37.119 39.000 -0.499 0.000 1.013 80 F HN 0.087 nan 8.300 nan 0.000 0.486 81 N N 0.215 118.788 118.700 -0.212 0.000 2.166 81 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 81 N C 2.099 177.467 175.510 -0.236 0.000 1.019 81 N CA 0.583 53.528 53.050 -0.175 0.000 0.856 81 N CB -0.251 38.188 38.487 -0.080 0.000 0.993 81 N HN 0.160 nan 8.380 nan 0.000 0.426 82 L N 1.643 122.683 121.223 -0.306 0.000 1.994 82 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 82 L C 2.238 178.864 176.870 -0.406 0.000 1.071 82 L CA 1.323 55.970 54.840 -0.322 0.000 0.745 82 L CB -1.047 40.776 42.059 -0.393 0.000 0.892 82 L HN 0.167 nan 8.230 nan 0.000 0.431 83 L N -0.776 120.033 121.223 -0.690 0.000 2.141 83 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 83 L C 2.589 179.208 176.870 -0.420 0.000 1.094 83 L CA 0.971 55.366 54.840 -0.742 0.000 0.763 83 L CB -0.729 40.519 42.059 -1.351 0.000 0.908 83 L HN 0.225 nan 8.230 nan 0.000 0.437 84 A N -0.590 121.972 122.820 -0.430 0.000 2.119 84 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 84 A C 2.200 179.831 177.584 0.080 0.000 1.153 84 A CA 0.750 52.759 52.037 -0.047 0.000 0.692 84 A CB -0.254 18.706 19.000 -0.066 0.000 0.799 84 A HN 0.443 nan 8.150 nan 0.000 0.458 85 Q N 0.036 119.839 119.800 0.005 0.000 2.029 85 Q HA -0.286 4.053 4.340 -0.002 0.000 0.209 85 Q C 2.129 178.200 176.000 0.119 0.000 0.999 85 Q CA 2.089 57.923 55.803 0.051 0.000 0.857 85 Q CB -0.365 28.374 28.738 0.001 0.000 0.926 85 Q HN 0.770 nan 8.270 nan 0.000 0.415 86 K N 0.958 121.435 120.400 0.128 0.000 2.189 86 K HA -0.209 4.109 4.320 -0.002 0.000 0.207 86 K C 1.780 178.496 176.600 0.194 0.000 1.046 86 K CA 1.395 57.776 56.287 0.156 0.000 0.928 86 K CB -0.163 32.450 32.500 0.189 0.000 0.720 86 K HN 0.228 nan 8.250 nan 0.000 0.458 87 L N 0.579 121.950 121.223 0.246 0.000 2.418 87 L HA 0.031 4.370 4.340 -0.002 0.000 0.218 87 L C 0.248 177.302 176.870 0.306 0.000 1.125 87 L CA 0.482 55.479 54.840 0.262 0.000 0.835 87 L CB -0.283 41.954 42.059 0.297 0.000 0.953 87 L HN 0.257 nan 8.230 nan 0.000 0.454 88 E N -0.120 120.251 120.200 0.285 0.000 2.360 88 E HA -0.251 4.097 4.350 -0.002 0.000 0.238 88 E C 1.072 177.805 176.600 0.222 0.000 1.186 88 E CA -0.045 56.538 56.400 0.305 0.000 0.719 88 E CB -1.609 28.208 29.700 0.195 0.000 1.236 88 E HN 0.503 nan 8.360 nan 0.000 0.386 89 L N 0.191 121.598 121.223 0.307 0.000 2.187 89 L HA -0.222 4.116 4.340 -0.002 0.000 0.213 89 L C 2.727 179.676 176.870 0.133 0.000 1.100 89 L CA 1.689 56.705 54.840 0.294 0.000 0.765 89 L CB -0.865 41.330 42.059 0.227 0.000 0.904 89 L HN 0.505 nan 8.230 nan 0.000 0.437 90 H N 1.733 120.846 119.070 0.072 0.000 2.422 90 H HA -0.228 4.326 4.556 -0.003 0.000 0.298 90 H C 1.792 177.085 175.328 -0.059 0.000 1.098 90 H CA 1.737 57.792 56.048 0.011 0.000 1.315 90 H CB -0.410 29.348 29.762 -0.006 0.000 1.382 90 H HN 0.521 nan 8.280 nan 0.000 0.523 91 K N -0.445 119.349 120.400 -1.009 0.000 2.444 91 K HA 0.056 4.375 4.320 -0.002 0.000 0.193 91 K C 0.437 176.608 176.600 -0.715 0.000 1.024 91 K CA 0.326 56.097 56.287 -0.859 0.000 1.077 91 K CB 0.078 31.936 32.500 -1.071 0.000 0.833 91 K HN 0.174 nan 8.250 nan 0.000 0.517 92 F N 0.946 120.791 119.950 -0.175 0.000 2.740 92 F HA 0.376 4.902 4.527 -0.002 0.000 0.304 92 F C 0.669 176.411 175.800 -0.096 0.000 1.098 92 F CA -0.851 57.079 58.000 -0.118 0.000 1.258 92 F CB 0.342 39.280 39.000 -0.103 0.000 1.061 92 F HN -0.176 nan 8.300 nan 0.000 0.598 93 I N 2.301 122.926 120.570 0.091 0.000 2.618 93 I HA 0.048 4.217 4.170 -0.002 0.000 0.284 93 I C 0.279 176.388 176.117 -0.012 0.000 1.146 93 I CA 0.280 61.616 61.300 0.060 0.000 1.425 93 I CB 0.461 38.514 38.000 0.089 0.000 1.383 93 I HN -0.069 nan 8.210 nan 0.000 0.562 94 R N 7.420 127.873 120.500 -0.079 0.000 2.255 94 R HA 0.729 5.067 4.340 -0.002 0.000 0.326 94 R C -0.715 175.531 176.300 -0.089 0.000 0.986 94 R CA -0.612 55.316 56.100 -0.287 0.000 0.847 94 R CB 1.853 31.654 30.300 -0.831 0.000 1.111 94 R HN 0.593 nan 8.270 nan 0.000 0.452 95 I N 1.036 121.645 120.570 0.065 0.000 2.984 95 I HA 0.265 4.434 4.170 -0.002 0.000 0.303 95 I C -0.587 175.660 176.117 0.216 0.000 1.381 95 I CA -0.630 60.778 61.300 0.179 0.000 0.988 95 I CB 2.148 40.162 38.000 0.024 0.000 1.307 95 I HN 0.462 nan 8.210 nan 0.000 0.460 96 K N 2.908 123.418 120.400 0.183 0.000 2.401 96 K HA 0.339 4.657 4.320 -0.002 0.000 0.230 96 K C 0.082 176.713 176.600 0.052 0.000 1.183 96 K CA 0.075 56.432 56.287 0.117 0.000 0.798 96 K CB 0.049 32.604 32.500 0.093 0.000 1.455 96 K HN 0.411 nan 8.250 nan 0.000 0.430 97 R N 2.279 122.806 120.500 0.046 0.000 2.824 97 R HA 0.240 4.579 4.340 -0.002 0.000 0.240 97 R C 0.592 176.879 176.300 -0.022 0.000 1.548 97 R CA 0.506 56.617 56.100 0.020 0.000 1.119 97 R CB -0.956 29.369 30.300 0.042 0.000 1.189 97 R HN 0.614 nan 8.270 nan 0.000 0.596 98 G N 1.207 109.996 108.800 -0.019 0.000 2.298 98 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.309 98 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.309 98 G C -1.434 173.449 174.900 -0.027 0.000 1.279 98 G CA -0.901 44.181 45.100 -0.031 0.000 1.042 98 G HN 0.201 nan 8.290 nan 0.000 0.480 99 K N -0.419 119.965 120.400 -0.027 0.000 2.435 99 K HA 0.564 4.883 4.320 -0.002 0.000 0.251 99 K C -0.009 176.585 176.600 -0.011 0.000 0.954 99 K CA -0.953 55.328 56.287 -0.010 0.000 0.820 99 K CB 2.095 34.597 32.500 0.003 0.000 1.292 99 K HN 0.558 nan 8.250 nan 0.000 0.436 100 I N 3.655 124.232 120.570 0.012 0.000 2.577 100 I HA -0.125 4.043 4.170 -0.002 0.000 0.299 100 I C 0.607 176.745 176.117 0.035 0.000 1.157 100 I CA -0.044 61.275 61.300 0.032 0.000 1.418 100 I CB -1.013 37.027 38.000 0.067 0.000 1.467 100 I HN 0.528 nan 8.210 nan 0.000 0.624 101 N N 3.987 122.705 118.700 0.030 0.000 2.476 101 N HA 0.146 4.884 4.740 -0.002 0.000 0.287 101 N C 0.570 176.106 175.510 0.042 0.000 1.262 101 N CA -0.691 52.377 53.050 0.031 0.000 0.980 101 N CB 0.512 39.016 38.487 0.029 0.000 1.163 101 N HN 0.300 nan 8.380 nan 0.000 0.592 102 E N -1.342 118.879 120.200 0.034 0.000 2.204 102 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 102 E C 0.854 177.486 176.600 0.053 0.000 0.990 102 E CA 1.339 57.759 56.400 0.034 0.000 0.821 102 E CB -0.239 29.471 29.700 0.018 0.000 0.750 102 E HN 0.643 nan 8.360 nan 0.000 0.477 103 T N 1.083 115.676 114.554 0.065 0.000 2.904 103 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 103 T C 1.780 176.554 174.700 0.122 0.000 1.059 103 T CA 0.440 62.595 62.100 0.091 0.000 1.137 103 T CB 0.106 69.031 68.868 0.095 0.000 0.879 103 T HN 0.063 nan 8.240 nan 0.000 0.467 104 I N 1.155 121.796 120.570 0.118 0.000 2.193 104 I HA -0.019 4.150 4.170 -0.002 0.000 0.240 104 I C 2.328 178.490 176.117 0.075 0.000 1.084 104 I CA 1.078 62.465 61.300 0.146 0.000 1.365 104 I CB -1.143 36.935 38.000 0.130 0.000 1.064 104 I HN 0.250 nan 8.210 nan 0.000 0.410 105 I N 1.022 121.638 120.570 0.078 0.000 2.151 105 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 105 I C 2.676 178.858 176.117 0.107 0.000 1.080 105 I CA 1.801 63.151 61.300 0.082 0.000 1.339 105 I CB -0.912 37.132 38.000 0.073 0.000 1.039 105 I HN 0.251 nan 8.210 nan 0.000 0.409 106 G N 0.103 108.973 108.800 0.118 0.000 2.422 106 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 106 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 106 G C 1.282 176.331 174.900 0.249 0.000 1.146 106 G CA 0.968 46.196 45.100 0.213 0.000 0.769 106 G HN 0.298 nan 8.290 nan 0.000 0.547 107 D N -0.003 120.465 120.400 0.114 0.000 2.149 107 D HA -0.034 4.605 4.640 -0.002 0.000 0.201 107 D C 2.737 178.912 176.300 -0.209 0.000 0.972 107 D CA 0.390 54.400 54.000 0.017 0.000 0.835 107 D CB -0.126 40.694 40.800 0.032 0.000 0.966 107 D HN 0.206 nan 8.370 nan 0.000 0.476 108 V N 0.894 120.631 119.914 -0.295 0.000 2.453 108 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 108 V C 2.090 178.164 176.094 -0.035 0.000 1.048 108 V CA 0.887 63.002 62.300 -0.309 0.000 1.049 108 V CB -0.504 31.205 31.823 -0.190 0.000 0.672 108 V HN 0.073 nan 8.190 nan 0.000 0.457 109 F N 1.579 121.494 119.950 -0.058 0.000 2.069 109 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 109 F C 2.371 178.220 175.800 0.081 0.000 1.113 109 F CA 2.238 60.246 58.000 0.014 0.000 1.214 109 F CB -0.228 38.760 39.000 -0.020 0.000 0.978 109 F HN 0.216 nan 8.300 nan 0.000 0.474 110 E N 0.301 120.606 120.200 0.176 0.000 2.038 110 E HA -0.231 4.117 4.350 -0.002 0.000 0.195 110 E C 2.387 179.016 176.600 0.048 0.000 1.000 110 E CA 1.180 57.636 56.400 0.093 0.000 0.803 110 E CB -0.577 29.230 29.700 0.179 0.000 0.750 110 E HN 0.501 nan 8.360 nan 0.000 0.448 111 A N 1.281 124.115 122.820 0.023 0.000 1.940 111 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 111 A C 2.191 179.772 177.584 -0.005 0.000 1.176 111 A CA 1.173 53.233 52.037 0.038 0.000 0.631 111 A CB -0.585 18.436 19.000 0.035 0.000 0.814 111 A HN 0.217 nan 8.150 nan 0.000 0.446 112 L N -1.518 119.632 121.223 -0.122 0.000 2.012 112 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 112 L C 2.180 178.841 176.870 -0.348 0.000 1.073 112 L CA 1.909 56.589 54.840 -0.267 0.000 0.748 112 L CB -0.717 41.081 42.059 -0.435 0.000 0.891 112 L HN 0.605 nan 8.230 nan 0.000 0.431 113 W N -0.973 120.268 121.300 -0.099 0.000 2.402 113 W HA -0.040 4.620 4.660 0.000 0.000 0.286 113 W C 2.478 179.014 176.519 0.028 0.000 1.221 113 W CA 1.019 58.331 57.345 -0.054 0.000 1.257 113 W CB -0.448 28.927 29.460 -0.143 0.000 1.120 113 W HN 0.246 nan 8.180 nan 0.000 0.551 114 A N 0.423 123.352 122.820 0.181 0.000 1.930 114 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 114 A C 2.065 179.788 177.584 0.233 0.000 1.175 114 A CA 2.027 54.179 52.037 0.193 0.000 0.627 114 A CB -1.172 17.912 19.000 0.141 0.000 0.815 114 A HN 0.169 nan 8.150 nan 0.000 0.443 115 A N -0.423 122.504 122.820 0.179 0.000 1.877 115 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 115 A C 2.230 179.972 177.584 0.263 0.000 1.186 115 A CA 1.831 54.023 52.037 0.258 0.000 0.620 115 A CB -1.044 18.114 19.000 0.263 0.000 0.822 115 A HN 0.387 nan 8.150 nan 0.000 0.443 116 V N -1.172 118.814 119.914 0.120 0.000 2.287 116 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 116 V C 2.373 178.414 176.094 -0.090 0.000 1.053 116 V CA 2.264 64.422 62.300 -0.237 0.000 1.027 116 V CB -1.091 30.531 31.823 -0.335 0.000 0.646 116 V HN 0.717 nan 8.190 nan 0.000 0.447 117 Y N 0.605 120.914 120.300 0.014 0.000 2.097 117 Y HA -0.267 4.281 4.550 -0.003 0.000 0.282 117 Y C 2.254 178.175 175.900 0.035 0.000 1.152 117 Y CA 1.932 60.070 58.100 0.063 0.000 1.136 117 Y CB -0.323 38.202 38.460 0.108 0.000 0.975 117 Y HN 0.188 nan 8.280 nan 0.000 0.498 118 I N 0.028 120.585 120.570 -0.022 0.000 2.252 118 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 118 I C 2.116 178.180 176.117 -0.089 0.000 1.102 118 I CA 1.967 63.197 61.300 -0.117 0.000 1.385 118 I CB -0.485 37.549 38.000 0.055 0.000 1.064 118 I HN 0.239 nan 8.210 nan 0.000 0.414 119 D N 0.528 120.918 120.400 -0.017 0.000 2.218 119 D HA -0.168 4.471 4.640 -0.002 0.000 0.204 119 D C 2.036 178.310 176.300 -0.043 0.000 0.976 119 D CA 1.278 55.278 54.000 -0.001 0.000 0.853 119 D CB 0.119 40.912 40.800 -0.011 0.000 0.939 119 D HN 0.288 nan 8.370 nan 0.000 0.481 120 S N -1.294 114.337 115.700 -0.116 0.000 2.650 120 S HA 0.241 4.710 4.470 -0.002 0.000 0.219 120 S C 1.521 176.031 174.600 -0.150 0.000 0.960 120 S CA 0.305 58.433 58.200 -0.119 0.000 0.925 120 S CB -0.038 63.081 63.200 -0.135 0.000 0.775 120 S HN 0.421 nan 8.310 nan 0.000 0.525 121 G N 2.121 110.825 108.800 -0.160 0.000 2.171 121 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.238 121 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.238 121 G C 0.209 174.959 174.900 -0.251 0.000 1.039 121 G CA -0.257 44.744 45.100 -0.164 0.000 0.759 121 G HN 0.558 nan 8.290 nan 0.000 0.501 122 R N -1.205 119.005 120.500 -0.483 0.000 3.336 122 R HA -0.173 4.165 4.340 -0.002 0.000 0.260 122 R C -0.276 175.773 176.300 -0.418 0.000 1.032 122 R CA 1.061 56.605 56.100 -0.926 0.000 0.693 122 R CB -1.394 28.570 30.300 -0.560 0.000 1.134 122 R HN 0.503 nan 8.270 nan 0.000 0.433 123 D N 0.050 120.338 120.400 -0.186 0.000 2.441 123 D HA 0.343 4.982 4.640 -0.002 0.000 0.221 123 D C 1.082 177.581 176.300 0.332 0.000 1.156 123 D CA 0.541 54.595 54.000 0.090 0.000 0.896 123 D CB 0.927 41.774 40.800 0.079 0.000 1.028 123 D HN 0.336 nan 8.370 nan 0.000 0.509 124 A N 4.644 127.719 122.820 0.425 0.000 1.898 124 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 124 A C 1.920 179.686 177.584 0.304 0.000 1.181 124 A CA 0.893 53.212 52.037 0.470 0.000 0.620 124 A CB -0.167 19.061 19.000 0.379 0.000 0.819 124 A HN 0.527 nan 8.150 nan 0.000 0.442 125 N N -0.650 118.183 118.700 0.221 0.000 2.084 125 N HA -0.162 4.576 4.740 -0.002 0.000 0.190 125 N C 1.504 177.052 175.510 0.065 0.000 1.030 125 N CA 1.647 54.772 53.050 0.125 0.000 0.849 125 N CB -0.715 37.846 38.487 0.124 0.000 1.012 125 N HN 0.530 nan 8.380 nan 0.000 0.423 126 F N 2.309 122.260 119.950 0.000 0.000 2.069 126 F HA -0.182 4.343 4.527 -0.003 0.000 0.298 126 F C 2.265 178.018 175.800 -0.078 0.000 1.113 126 F CA 1.528 59.507 58.000 -0.036 0.000 1.214 126 F CB -0.899 38.086 39.000 -0.025 0.000 0.978 126 F HN -0.055 nan 8.300 nan 0.000 0.474 127 T N 1.009 115.508 114.554 -0.093 0.000 2.720 127 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 127 T C 2.127 176.497 174.700 -0.550 0.000 1.037 127 T CA 1.643 63.648 62.100 -0.158 0.000 1.144 127 T CB -0.431 68.624 68.868 0.312 0.000 0.864 127 T HN 0.287 nan 8.240 nan 0.000 0.444 128 R N 0.890 120.935 120.500 -0.759 0.000 2.083 128 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 128 R C 2.245 177.791 176.300 -1.257 0.000 1.137 128 R CA 1.415 56.543 56.100 -1.620 0.000 0.951 128 R CB -0.077 29.607 30.300 -1.028 0.000 0.851 128 R HN 0.285 nan 8.270 nan 0.000 0.434 129 E N 0.819 120.596 120.200 -0.704 0.000 2.106 129 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 129 E C 2.089 178.449 176.600 -0.401 0.000 0.984 129 E CA 0.702 56.840 56.400 -0.438 0.000 0.806 129 E CB -0.240 29.320 29.700 -0.233 0.000 0.750 129 E HN 0.412 nan 8.360 nan 0.000 0.458 130 L N -0.066 120.846 121.223 -0.518 0.000 2.017 130 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 130 L C 2.433 179.116 176.870 -0.311 0.000 1.073 130 L CA 1.072 55.686 54.840 -0.376 0.000 0.745 130 L CB -0.294 41.530 42.059 -0.392 0.000 0.894 130 L HN 0.075 nan 8.230 nan 0.000 0.432 131 F N -0.317 119.190 119.950 -0.740 0.000 2.069 131 F HA -0.334 4.191 4.527 -0.004 0.000 0.298 131 F C 2.363 177.914 175.800 -0.416 0.000 1.113 131 F CA 1.759 59.205 58.000 -0.923 0.000 1.214 131 F CB -0.430 37.786 39.000 -1.307 0.000 0.978 131 F HN 0.041 nan 8.300 nan 0.000 0.474 132 Y N 0.815 120.939 120.300 -0.294 0.000 2.181 132 Y HA -0.211 4.336 4.550 -0.005 0.000 0.288 132 Y C 2.538 178.263 175.900 -0.292 0.000 1.146 132 Y CA 1.326 59.284 58.100 -0.237 0.000 1.164 132 Y CB -1.453 36.913 38.460 -0.156 0.000 0.982 132 Y HN 0.152 nan 8.280 nan 0.000 0.515 133 K N 0.288 120.611 120.400 -0.128 0.000 2.113 133 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 133 K C 1.847 178.287 176.600 -0.267 0.000 1.047 133 K CA 1.454 57.645 56.287 -0.160 0.000 0.928 133 K CB -0.303 32.107 32.500 -0.151 0.000 0.716 133 K HN 0.304 nan 8.250 nan 0.000 0.446 134 L N -1.033 119.889 121.223 -0.501 0.000 2.168 134 L HA 0.006 4.345 4.340 -0.002 0.000 0.203 134 L C 1.186 177.547 176.870 -0.848 0.000 1.078 134 L CA 0.588 54.932 54.840 -0.827 0.000 0.780 134 L CB 0.085 41.283 42.059 -1.435 0.000 0.939 134 L HN 0.119 nan 8.230 nan 0.000 0.451 135 F N -1.606 118.158 119.950 -0.311 0.000 2.746 135 F HA 0.211 4.736 4.527 -0.003 0.000 0.320 135 F C 1.937 177.626 175.800 -0.185 0.000 1.097 135 F CA -0.591 57.231 58.000 -0.297 0.000 1.195 135 F CB -0.262 38.422 39.000 -0.526 0.000 1.056 135 F HN -0.187 nan 8.300 nan 0.000 0.562 136 K N 1.618 121.990 120.400 -0.047 0.000 2.074 136 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 136 K C 2.099 178.628 176.600 -0.117 0.000 1.048 136 K CA 2.083 58.292 56.287 -0.130 0.000 0.926 136 K CB -0.069 32.289 32.500 -0.236 0.000 0.713 136 K HN 0.410 nan 8.250 nan 0.000 0.444 137 E N 0.448 120.599 120.200 -0.082 0.000 2.038 137 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 137 E C 1.457 178.054 176.600 -0.005 0.000 1.000 137 E CA 1.852 58.214 56.400 -0.064 0.000 0.803 137 E CB -0.048 29.625 29.700 -0.045 0.000 0.750 137 E HN 0.350 nan 8.360 nan 0.000 0.448 138 D N 0.468 120.900 120.400 0.054 0.000 2.123 138 D HA -0.164 4.474 4.640 -0.002 0.000 0.196 138 D C 2.164 178.593 176.300 0.216 0.000 0.992 138 D CA 1.171 55.242 54.000 0.117 0.000 0.833 138 D CB -0.181 40.678 40.800 0.098 0.000 0.954 138 D HN 0.360 nan 8.370 nan 0.000 0.455 139 I N 0.362 121.059 120.570 0.211 0.000 2.202 139 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 139 I C 2.270 178.427 176.117 0.066 0.000 1.091 139 I CA 0.473 61.907 61.300 0.225 0.000 1.368 139 I CB -0.128 37.989 38.000 0.196 0.000 1.058 139 I HN -0.043 nan 8.210 nan 0.000 0.410 140 L N 0.234 121.429 121.223 -0.047 0.000 2.079 140 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 140 L C 2.726 179.576 176.870 -0.033 0.000 1.081 140 L CA 1.660 56.426 54.840 -0.124 0.000 0.752 140 L CB -0.930 40.956 42.059 -0.289 0.000 0.896 140 L HN 0.167 nan 8.230 nan 0.000 0.433 141 S N -1.196 114.508 115.700 0.006 0.000 2.356 141 S HA -0.172 4.296 4.470 -0.002 0.000 0.223 141 S C 2.154 176.791 174.600 0.063 0.000 1.032 141 S CA 1.191 59.411 58.200 0.034 0.000 1.005 141 S CB -0.219 63.012 63.200 0.051 0.000 0.867 141 S HN 0.484 nan 8.310 nan 0.000 0.449 142 A N 1.046 123.931 122.820 0.108 0.000 1.933 142 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 142 A C 2.084 179.692 177.584 0.039 0.000 1.175 142 A CA 1.315 53.413 52.037 0.102 0.000 0.628 142 A CB -0.676 18.412 19.000 0.145 0.000 0.814 142 A HN 0.619 nan 8.150 nan 0.000 0.444 143 I N -0.826 119.767 120.570 0.038 0.000 2.315 143 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 143 I C 2.513 178.687 176.117 0.095 0.000 1.117 143 I CA 1.644 62.981 61.300 0.063 0.000 1.404 143 I CB -0.183 37.861 38.000 0.074 0.000 1.071 143 I HN 0.363 nan 8.210 nan 0.000 0.419 144 K N 1.248 121.686 120.400 0.063 0.000 2.097 144 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 144 K C 1.664 178.300 176.600 0.060 0.000 1.049 144 K CA 1.481 57.803 56.287 0.057 0.000 0.933 144 K CB 0.078 32.596 32.500 0.031 0.000 0.717 144 K HN 0.359 nan 8.250 nan 0.000 0.442 145 E N 0.075 120.303 120.200 0.046 0.000 2.481 145 E HA 0.033 4.381 4.350 -0.002 0.000 0.195 145 E C 0.486 177.105 176.600 0.031 0.000 1.047 145 E CA -0.030 56.387 56.400 0.028 0.000 0.867 145 E CB 0.183 29.886 29.700 0.005 0.000 0.858 145 E HN 0.336 nan 8.360 nan 0.000 0.513 146 G N 2.393 111.232 108.800 0.065 0.000 2.134 146 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.246 146 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.246 146 G C 0.060 175.019 174.900 0.098 0.000 1.024 146 G CA 0.116 45.248 45.100 0.053 0.000 0.895 146 G HN -0.021 nan 8.290 nan 0.000 0.420 147 R N 1.947 122.387 120.500 -0.100 0.000 2.536 147 R HA 0.248 4.586 4.340 -0.002 0.000 0.269 147 R C -1.054 175.135 176.300 -0.185 0.000 1.113 147 R CA -0.649 55.423 56.100 -0.047 0.000 0.948 147 R CB 1.856 32.140 30.300 -0.027 0.000 1.237 147 R HN 0.353 nan 8.270 nan 0.000 0.441 148 V N 5.030 124.852 119.914 -0.153 0.000 2.508 148 V HA 0.247 4.366 4.120 -0.002 0.000 0.281 148 V C 0.404 176.426 176.094 -0.120 0.000 1.041 148 V CA -0.027 62.170 62.300 -0.171 0.000 1.016 148 V CB 0.890 32.643 31.823 -0.117 0.000 0.984 148 V HN 0.479 nan 8.190 nan 0.000 0.478 149 K N 5.193 125.505 120.400 -0.145 0.000 2.316 149 K HA 0.434 4.752 4.320 -0.002 0.000 0.267 149 K C -0.393 176.125 176.600 -0.136 0.000 1.025 149 K CA -0.569 55.635 56.287 -0.139 0.000 0.896 149 K CB 1.529 33.932 32.500 -0.163 0.000 1.124 149 K HN 0.541 nan 8.250 nan 0.000 0.451 150 K N 2.735 123.061 120.400 -0.123 0.000 2.185 150 K HA 0.059 4.377 4.320 -0.002 0.000 0.271 150 K C 0.045 176.533 176.600 -0.186 0.000 1.013 150 K CA -0.493 55.723 56.287 -0.118 0.000 0.943 150 K CB 0.733 33.189 32.500 -0.073 0.000 0.998 150 K HN 0.666 nan 8.250 nan 0.000 0.468 151 D N 1.226 121.528 120.400 -0.163 0.000 2.348 151 D HA -0.023 4.615 4.640 -0.002 0.000 0.249 151 D C 0.648 176.857 176.300 -0.152 0.000 1.110 151 D CA -0.222 53.642 54.000 -0.226 0.000 0.967 151 D CB 0.504 41.228 40.800 -0.127 0.000 1.139 151 D HN 0.408 nan 8.370 nan 0.000 0.466 152 Y N 0.461 120.759 120.300 -0.003 0.000 2.165 152 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 152 Y C 2.555 178.477 175.900 0.037 0.000 1.155 152 Y CA 1.184 59.293 58.100 0.015 0.000 1.164 152 Y CB -0.555 37.916 38.460 0.019 0.000 0.978 152 Y HN 0.390 nan 8.280 nan 0.000 0.513 153 K N -0.727 119.782 120.400 0.182 0.000 2.057 153 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 153 K C 2.070 178.743 176.600 0.121 0.000 1.049 153 K CA 1.878 58.258 56.287 0.155 0.000 0.931 153 K CB -0.466 32.066 32.500 0.055 0.000 0.714 153 K HN 0.249 nan 8.250 nan 0.000 0.440 154 T N 1.749 116.343 114.554 0.067 0.000 2.674 154 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 154 T C 1.924 176.657 174.700 0.055 0.000 1.039 154 T CA 1.217 63.344 62.100 0.045 0.000 1.150 154 T CB -0.209 68.662 68.868 0.005 0.000 0.864 154 T HN 0.131 nan 8.240 nan 0.000 0.427 155 I N 0.759 121.365 120.570 0.060 0.000 2.208 155 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 155 I C 2.331 178.494 176.117 0.076 0.000 1.097 155 I CA 0.845 62.183 61.300 0.063 0.000 1.363 155 I CB -0.401 37.651 38.000 0.087 0.000 1.051 155 I HN 0.172 nan 8.210 nan 0.000 0.413 156 L N 1.378 122.667 121.223 0.111 0.000 1.994 156 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 156 L C 2.663 179.588 176.870 0.092 0.000 1.071 156 L CA 2.155 57.057 54.840 0.105 0.000 0.745 156 L CB -0.886 41.258 42.059 0.142 0.000 0.892 156 L HN 0.417 nan 8.230 nan 0.000 0.431 157 Q N -1.365 118.497 119.800 0.103 0.000 2.291 157 Q HA -0.189 4.150 4.340 -0.002 0.000 0.205 157 Q C 1.796 177.834 176.000 0.063 0.000 0.970 157 Q CA 1.744 57.603 55.803 0.093 0.000 0.876 157 Q CB -0.524 28.274 28.738 0.101 0.000 0.935 157 Q HN 0.640 nan 8.270 nan 0.000 0.455 158 E N 0.755 120.982 120.200 0.045 0.000 2.152 158 E HA -0.045 4.303 4.350 -0.002 0.000 0.192 158 E C 1.903 178.502 176.600 -0.002 0.000 0.983 158 E CA 0.814 57.227 56.400 0.021 0.000 0.818 158 E CB 0.047 29.756 29.700 0.015 0.000 0.758 158 E HN 0.457 nan 8.360 nan 0.000 0.467 159 I N 1.067 121.634 120.570 -0.004 0.000 2.233 159 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 159 I C 2.783 178.847 176.117 -0.088 0.000 1.093 159 I CA 1.544 62.812 61.300 -0.054 0.000 1.380 159 I CB -0.418 37.555 38.000 -0.045 0.000 1.067 159 I HN 0.219 nan 8.210 nan 0.000 0.413 160 T N -1.905 112.654 114.554 0.009 0.000 2.915 160 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 160 T C 1.739 176.505 174.700 0.110 0.000 1.071 160 T CA 0.980 63.147 62.100 0.111 0.000 1.132 160 T CB -0.264 68.769 68.868 0.276 0.000 0.878 160 T HN 0.370 nan 8.240 nan 0.000 0.479 161 Q N 0.440 120.278 119.800 0.063 0.000 2.187 161 Q HA 0.071 4.409 4.340 -0.002 0.000 0.199 161 Q C 2.381 178.388 176.000 0.012 0.000 0.957 161 Q CA 0.889 56.728 55.803 0.059 0.000 0.857 161 Q CB -0.066 28.702 28.738 0.050 0.000 0.929 161 Q HN 0.598 nan 8.270 nan 0.000 0.453 162 K N 1.008 121.385 120.400 -0.039 0.000 2.031 162 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 162 K C 2.121 178.645 176.600 -0.126 0.000 1.049 162 K CA 0.945 57.190 56.287 -0.069 0.000 0.939 162 K CB 0.043 32.493 32.500 -0.083 0.000 0.717 162 K HN -0.043 nan 8.250 nan 0.000 0.438 163 R N -0.898 119.449 120.500 -0.255 0.000 2.062 163 R HA -0.091 4.248 4.340 -0.002 0.000 0.229 163 R C 1.156 177.212 176.300 -0.408 0.000 1.128 163 R CA 1.529 57.333 56.100 -0.493 0.000 0.960 163 R CB 0.045 29.748 30.300 -0.994 0.000 0.855 163 R HN 0.353 nan 8.270 nan 0.000 0.432 164 W N 0.233 121.545 121.300 0.019 0.000 2.870 164 W HA 0.294 4.952 4.660 -0.002 0.000 0.358 164 W C -0.025 176.502 176.519 0.014 0.000 1.043 164 W CA -0.425 56.931 57.345 0.019 0.000 1.692 164 W CB 0.787 30.262 29.460 0.025 0.000 1.100 164 W HN 0.026 nan 8.180 nan 0.000 0.557 165 K N 0.871 121.383 120.400 0.186 0.000 3.230 165 K HA -0.221 4.098 4.320 -0.002 0.000 0.285 165 K C -0.325 176.353 176.600 0.129 0.000 1.196 165 K CA 1.109 57.469 56.287 0.122 0.000 0.838 165 K CB -1.968 30.590 32.500 0.097 0.000 1.262 165 K HN 0.388 nan 8.250 nan 0.000 0.492 166 E N 0.013 120.318 120.200 0.175 0.000 2.393 166 E HA 0.485 4.834 4.350 -0.002 0.000 0.273 166 E C -0.493 176.187 176.600 0.134 0.000 0.918 166 E CA -1.053 55.427 56.400 0.133 0.000 0.773 166 E CB 2.004 31.775 29.700 0.118 0.000 1.275 166 E HN 0.045 nan 8.360 nan 0.000 0.451 167 R N 1.517 122.070 120.500 0.088 0.000 2.604 167 R HA 0.430 4.769 4.340 -0.002 0.000 0.287 167 R C -2.191 174.134 176.300 0.042 0.000 0.970 167 R CA -1.812 54.336 56.100 0.080 0.000 0.946 167 R CB 0.901 31.245 30.300 0.074 0.000 1.127 167 R HN 0.348 nan 8.270 nan 0.000 0.473 168 P HA 0.072 nan 4.420 nan 0.000 0.273 168 P C -1.058 176.112 177.300 -0.217 0.000 1.250 168 P CA -0.156 62.876 63.100 -0.113 0.000 0.793 168 P CB 0.836 32.443 31.700 -0.156 0.000 1.011 169 E N -0.320 119.668 120.200 -0.353 0.000 2.288 169 E HA 0.456 4.804 4.350 -0.002 0.000 0.268 169 E C -1.101 175.205 176.600 -0.490 0.000 0.885 169 E CA -0.488 55.741 56.400 -0.286 0.000 0.767 169 E CB 1.524 31.158 29.700 -0.110 0.000 1.220 169 E HN 0.396 nan 8.360 nan 0.000 0.427 170 Y N 0.499 120.812 120.300 0.021 0.000 2.562 170 Y HA 0.584 5.133 4.550 -0.002 0.000 0.343 170 Y C 0.043 175.953 175.900 0.018 0.000 1.025 170 Y CA -1.012 57.100 58.100 0.020 0.000 1.082 170 Y CB 1.915 40.384 38.460 0.015 0.000 1.264 170 Y HN 0.452 nan 8.280 nan 0.000 0.478 171 R N 0.824 121.430 120.500 0.177 0.000 2.663 171 R HA 0.631 4.969 4.340 -0.002 0.000 0.267 171 R C -2.414 173.955 176.300 0.114 0.000 1.038 171 R CA -1.060 55.109 56.100 0.114 0.000 0.886 171 R CB 1.228 31.569 30.300 0.068 0.000 1.249 171 R HN 0.583 nan 8.270 nan 0.000 0.463 172 L N 2.848 124.132 121.223 0.102 0.000 2.331 172 L HA 0.239 4.578 4.340 -0.002 0.000 0.278 172 L C 0.317 177.243 176.870 0.092 0.000 1.106 172 L CA -0.300 54.610 54.840 0.117 0.000 0.824 172 L CB 0.889 43.032 42.059 0.139 0.000 1.142 172 L HN 0.812 nan 8.230 nan 0.000 0.443 173 I N 1.713 122.337 120.570 0.090 0.000 2.685 173 I HA 0.165 4.333 4.170 -0.002 0.000 0.251 173 I C 0.759 176.905 176.117 0.048 0.000 1.102 173 I CA 0.997 62.333 61.300 0.060 0.000 1.442 173 I CB -0.757 37.275 38.000 0.053 0.000 1.194 173 I HN 0.766 nan 8.210 nan 0.000 0.448 174 S N -0.296 115.435 115.700 0.052 0.000 2.588 174 S HA 0.695 5.163 4.470 -0.002 0.000 0.269 174 S C -1.057 173.531 174.600 -0.019 0.000 1.157 174 S CA -0.689 57.519 58.200 0.013 0.000 0.824 174 S CB 2.455 65.650 63.200 -0.008 0.000 1.126 174 S HN -0.165 nan 8.310 nan 0.000 0.464 175 V N 1.520 121.375 119.914 -0.099 0.000 2.525 175 V HA 0.597 4.715 4.120 -0.002 0.000 0.299 175 V C -0.606 175.338 176.094 -0.251 0.000 1.034 175 V CA -0.531 61.604 62.300 -0.275 0.000 0.863 175 V CB 1.277 32.909 31.823 -0.318 0.000 0.999 175 V HN 0.997 nan 8.190 nan 0.000 0.423 176 E N 2.209 122.240 120.200 -0.281 0.000 2.299 176 E HA 0.827 5.176 4.350 -0.002 0.000 0.260 176 E C 0.302 176.755 176.600 -0.246 0.000 0.944 176 E CA -0.311 55.962 56.400 -0.211 0.000 0.815 176 E CB 2.188 31.802 29.700 -0.143 0.000 1.252 176 E HN 1.159 nan 8.360 nan 0.000 0.418 177 G N 0.901 109.581 108.800 -0.199 0.000 2.796 177 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.571 177 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.571 177 G C -2.649 172.090 174.900 -0.268 0.000 1.370 177 G CA -1.052 43.922 45.100 -0.210 0.000 0.856 177 G HN 0.419 nan 8.290 nan 0.000 0.538 178 P HA 0.395 nan 4.420 nan 0.000 0.272 178 P C 0.720 177.814 177.300 -0.343 0.000 1.240 178 P CA -0.227 62.670 63.100 -0.338 0.000 0.791 178 P CB 0.262 31.676 31.700 -0.476 0.000 0.978 179 H N -0.696 118.320 119.070 -0.091 0.000 2.421 179 H HA -0.140 4.415 4.556 -0.002 0.000 0.298 179 H C 1.541 176.879 175.328 0.017 0.000 1.087 179 H CA 1.449 57.492 56.048 -0.008 0.000 1.330 179 H CB -0.181 29.627 29.762 0.076 0.000 1.388 179 H HN 0.544 nan 8.280 nan 0.000 0.526 180 H N -0.640 118.502 119.070 0.119 0.000 2.524 180 H HA 0.271 4.826 4.556 -0.002 0.000 0.280 180 H C 0.097 175.458 175.328 0.056 0.000 1.018 180 H CA 0.273 56.371 56.048 0.083 0.000 1.165 180 H CB 0.270 30.071 29.762 0.065 0.000 1.411 180 H HN 0.205 nan 8.280 nan 0.000 0.569 181 K N 1.222 121.477 120.400 -0.243 0.000 3.009 181 K HA 0.178 4.497 4.320 -0.002 0.000 0.228 181 K C -1.186 175.307 176.600 -0.179 0.000 1.307 181 K CA -0.274 55.913 56.287 -0.167 0.000 0.882 181 K CB 0.841 33.217 32.500 -0.207 0.000 1.275 181 K HN 0.023 nan 8.250 nan 0.000 0.551 182 K N 1.500 121.823 120.400 -0.129 0.000 2.087 182 K HA 0.313 4.631 4.320 -0.002 0.000 0.255 182 K C -0.649 175.810 176.600 -0.235 0.000 0.988 182 K CA -0.757 55.369 56.287 -0.269 0.000 0.915 182 K CB 1.596 33.825 32.500 -0.451 0.000 1.043 182 K HN 0.132 nan 8.250 nan 0.000 0.457 183 K N 2.467 122.655 120.400 -0.353 0.000 2.413 183 K HA 0.311 4.630 4.320 -0.002 0.000 0.257 183 K C -1.563 174.860 176.600 -0.295 0.000 0.946 183 K CA -0.492 55.688 56.287 -0.179 0.000 0.823 183 K CB 0.650 33.085 32.500 -0.108 0.000 1.109 183 K HN 0.313 nan 8.250 nan 0.000 0.427 184 F N 4.453 124.398 119.950 -0.008 0.000 2.480 184 F HA 0.506 5.031 4.527 -0.002 0.000 0.329 184 F C 0.112 175.915 175.800 0.006 0.000 1.091 184 F CA -0.830 57.170 58.000 -0.000 0.000 0.972 184 F CB 1.379 40.381 39.000 0.004 0.000 1.150 184 F HN 0.234 nan 8.300 nan 0.000 0.467 185 I N 3.694 124.376 120.570 0.187 0.000 2.410 185 I HA 0.473 4.641 4.170 -0.002 0.000 0.286 185 I C -0.957 175.239 176.117 0.131 0.000 1.009 185 I CA -0.703 60.670 61.300 0.122 0.000 1.111 185 I CB 1.565 39.605 38.000 0.067 0.000 1.262 185 I HN 0.254 nan 8.210 nan 0.000 0.443 186 V N 5.344 125.332 119.914 0.123 0.000 2.919 186 V HA 0.451 4.569 4.120 -0.002 0.000 0.316 186 V C -0.267 175.900 176.094 0.121 0.000 1.077 186 V CA -0.726 61.651 62.300 0.127 0.000 0.977 186 V CB 2.328 34.228 31.823 0.127 0.000 1.039 186 V HN 0.699 nan 8.190 nan 0.000 0.441 187 E N 1.403 121.679 120.200 0.126 0.000 2.187 187 E HA 0.723 5.072 4.350 -0.002 0.000 0.268 187 E C -0.981 175.671 176.600 0.087 0.000 0.896 187 E CA -0.671 55.783 56.400 0.090 0.000 0.766 187 E CB 1.946 31.677 29.700 0.051 0.000 1.142 187 E HN 0.882 nan 8.360 nan 0.000 0.408 188 A N 4.366 127.208 122.820 0.036 0.000 2.337 188 A HA 0.649 4.968 4.320 -0.002 0.000 0.329 188 A C -1.002 176.508 177.584 -0.123 0.000 1.146 188 A CA -0.709 51.249 52.037 -0.132 0.000 0.800 188 A CB 0.945 19.937 19.000 -0.013 0.000 1.220 188 A HN 0.671 nan 8.150 nan 0.000 0.472 189 K N 0.466 120.741 120.400 -0.207 0.000 2.532 189 K HA 0.818 5.136 4.320 -0.002 0.000 0.265 189 K C -1.906 174.640 176.600 -0.091 0.000 0.948 189 K CA -0.700 55.528 56.287 -0.098 0.000 0.842 189 K CB 1.948 34.397 32.500 -0.085 0.000 1.392 189 K HN 0.666 nan 8.250 nan 0.000 0.436 190 I N 1.480 122.042 120.570 -0.015 0.000 2.685 190 I HA 0.303 4.471 4.170 -0.002 0.000 0.289 190 I C -0.677 175.385 176.117 -0.091 0.000 1.292 190 I CA 0.115 61.407 61.300 -0.013 0.000 1.050 190 I CB 1.638 39.718 38.000 0.132 0.000 1.301 190 I HN 0.847 nan 8.210 nan 0.000 0.425 191 K N 4.196 124.439 120.400 -0.262 0.000 1.791 191 K HA -0.273 4.046 4.320 -0.002 0.000 0.140 191 K C 0.419 176.829 176.600 -0.316 0.000 1.312 191 K CA 1.956 58.003 56.287 -0.400 0.000 0.382 191 K CB -0.896 31.196 32.500 -0.679 0.000 0.635 191 K HN 0.745 nan 8.250 nan 0.000 0.838 192 E N 0.362 120.280 120.200 -0.471 0.000 2.463 192 E HA 0.152 4.501 4.350 -0.002 0.000 0.193 192 E C -0.489 175.861 176.600 -0.418 0.000 1.041 192 E CA 0.191 56.333 56.400 -0.430 0.000 0.879 192 E CB -0.019 29.406 29.700 -0.460 0.000 0.997 192 E HN 0.259 nan 8.360 nan 0.000 0.478 193 Y N 0.671 120.919 120.300 -0.087 0.000 2.320 193 Y HA 0.510 5.059 4.550 -0.002 0.000 0.334 193 Y C 0.478 176.349 175.900 -0.048 0.000 1.055 193 Y CA -0.733 57.341 58.100 -0.044 0.000 1.143 193 Y CB 1.031 39.487 38.460 -0.007 0.000 1.193 193 Y HN -0.281 nan 8.280 nan 0.000 0.477 194 R N 1.192 121.762 120.500 0.117 0.000 2.673 194 R HA 0.677 5.016 4.340 -0.002 0.000 0.281 194 R C -1.029 175.302 176.300 0.051 0.000 0.991 194 R CA -0.878 55.252 56.100 0.050 0.000 0.896 194 R CB 2.390 32.697 30.300 0.012 0.000 1.201 194 R HN 0.787 nan 8.270 nan 0.000 0.457 195 T N -0.580 113.995 114.554 0.036 0.000 2.883 195 T HA 0.634 4.983 4.350 -0.002 0.000 0.296 195 T C -0.441 174.283 174.700 0.040 0.000 1.117 195 T CA -0.876 61.245 62.100 0.034 0.000 1.006 195 T CB 1.442 70.326 68.868 0.027 0.000 1.191 195 T HN 0.261 nan 8.240 nan 0.000 0.508 196 L N 0.395 121.640 121.223 0.037 0.000 2.322 196 L HA 0.892 5.230 4.340 -0.002 0.000 0.269 196 L C 0.470 177.368 176.870 0.047 0.000 1.012 196 L CA -0.996 53.872 54.840 0.047 0.000 0.815 196 L CB 2.149 44.231 42.059 0.038 0.000 1.295 196 L HN 1.103 nan 8.230 nan 0.000 0.438 197 G N 0.530 109.367 108.800 0.061 0.000 2.733 197 G HA2 0.596 4.555 3.960 -0.002 0.000 0.297 197 G HA3 0.596 4.555 3.960 -0.002 0.000 0.297 197 G C -1.881 173.059 174.900 0.067 0.000 1.422 197 G CA -0.372 44.760 45.100 0.054 0.000 0.942 197 G HN 0.640 nan 8.290 nan 0.000 0.510 198 E N -0.121 120.115 120.200 0.061 0.000 2.343 198 E HA 0.845 5.194 4.350 -0.002 0.000 0.270 198 E C -0.157 176.493 176.600 0.084 0.000 0.895 198 E CA -1.184 55.265 56.400 0.082 0.000 0.767 198 E CB 2.721 32.459 29.700 0.063 0.000 1.248 198 E HN 1.134 nan 8.360 nan 0.000 0.440 199 G N 0.638 109.514 108.800 0.128 0.000 2.495 199 G HA2 0.204 4.162 3.960 -0.002 0.000 0.294 199 G HA3 0.204 4.162 3.960 -0.002 0.000 0.294 199 G C -0.468 174.555 174.900 0.206 0.000 1.397 199 G CA -0.455 44.716 45.100 0.119 0.000 0.790 199 G HN 0.555 nan 8.290 nan 0.000 0.486 200 K N -1.144 119.351 120.400 0.157 0.000 2.486 200 K HA 0.307 4.625 4.320 -0.002 0.000 0.194 200 K C 0.844 177.615 176.600 0.284 0.000 1.033 200 K CA 1.045 57.455 56.287 0.205 0.000 1.004 200 K CB 0.051 32.619 32.500 0.113 0.000 0.798 200 K HN 0.716 nan 8.250 nan 0.000 0.495 201 S N -1.084 114.675 115.700 0.098 0.000 2.625 201 S HA 0.332 4.801 4.470 -0.002 0.000 0.271 201 S C 0.124 174.365 174.600 -0.598 0.000 1.161 201 S CA -1.161 56.859 58.200 -0.300 0.000 0.820 201 S CB 1.766 64.869 63.200 -0.162 0.000 1.137 201 S HN 0.028 nan 8.310 nan 0.000 0.470 202 K N 0.884 120.737 120.400 -0.912 0.000 2.032 202 K HA -0.064 4.255 4.320 -0.002 0.000 0.209 202 K C 1.827 178.242 176.600 -0.309 0.000 1.048 202 K CA 1.494 57.418 56.287 -0.605 0.000 0.927 202 K CB -0.305 31.909 32.500 -0.477 0.000 0.712 202 K HN 0.533 nan 8.250 nan 0.000 0.441 203 K N 0.884 121.128 120.400 -0.260 0.000 2.057 203 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 203 K C 2.206 178.728 176.600 -0.131 0.000 1.049 203 K CA 1.420 57.593 56.287 -0.190 0.000 0.931 203 K CB -0.029 32.381 32.500 -0.149 0.000 0.714 203 K HN 0.243 nan 8.250 nan 0.000 0.440 204 E N 0.773 120.913 120.200 -0.100 0.000 2.077 204 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 204 E C 1.919 178.509 176.600 -0.017 0.000 0.989 204 E CA 1.098 57.477 56.400 -0.035 0.000 0.800 204 E CB -0.041 29.654 29.700 -0.007 0.000 0.746 204 E HN 0.300 nan 8.360 nan 0.000 0.452 205 A N 1.101 123.902 122.820 -0.032 0.000 1.877 205 A HA -0.239 4.079 4.320 -0.002 0.000 0.216 205 A C 1.940 179.527 177.584 0.005 0.000 1.186 205 A CA 1.821 53.866 52.037 0.014 0.000 0.620 205 A CB -0.587 18.441 19.000 0.047 0.000 0.822 205 A HN 0.374 nan 8.150 nan 0.000 0.443 206 E N -0.636 119.520 120.200 -0.073 0.000 2.150 206 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 206 E C 2.279 178.852 176.600 -0.046 0.000 0.985 206 E CA 1.026 57.349 56.400 -0.129 0.000 0.814 206 E CB -0.118 29.271 29.700 -0.519 0.000 0.752 206 E HN 0.519 nan 8.360 nan 0.000 0.466 207 Q N 0.521 120.302 119.800 -0.031 0.000 2.050 207 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 207 Q C 2.198 178.265 176.000 0.112 0.000 0.980 207 Q CA 1.255 57.105 55.803 0.078 0.000 0.840 207 Q CB -0.218 28.573 28.738 0.087 0.000 0.898 207 Q HN 0.083 nan 8.270 nan 0.000 0.424 208 R N 0.475 121.013 120.500 0.063 0.000 2.080 208 R HA -0.097 4.242 4.340 -0.002 0.000 0.236 208 R C 2.196 178.495 176.300 -0.002 0.000 1.137 208 R CA 1.640 57.751 56.100 0.019 0.000 0.943 208 R CB -0.699 29.618 30.300 0.028 0.000 0.846 208 R HN 0.298 nan 8.270 nan 0.000 0.431 209 A N 0.122 122.976 122.820 0.057 0.000 1.940 209 A HA -0.149 4.169 4.320 -0.002 0.000 0.219 209 A C 2.297 179.938 177.584 0.095 0.000 1.176 209 A CA 1.897 53.987 52.037 0.089 0.000 0.631 209 A CB -0.958 18.143 19.000 0.169 0.000 0.814 209 A HN 0.462 nan 8.150 nan 0.000 0.446 210 A N -0.297 122.615 122.820 0.154 0.000 1.933 210 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 210 A C 2.024 179.606 177.584 -0.005 0.000 1.175 210 A CA 1.804 53.936 52.037 0.159 0.000 0.628 210 A CB -0.530 18.621 19.000 0.252 0.000 0.814 210 A HN 0.713 nan 8.150 nan 0.000 0.444 211 E N -0.388 119.700 120.200 -0.186 0.000 2.077 211 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 211 E C 1.858 178.291 176.600 -0.278 0.000 0.989 211 E CA 1.277 57.355 56.400 -0.537 0.000 0.800 211 E CB -0.116 28.968 29.700 -1.027 0.000 0.746 211 E HN 0.546 nan 8.360 nan 0.000 0.452 212 E N 0.481 120.587 120.200 -0.157 0.000 2.051 212 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 212 E C 2.159 178.721 176.600 -0.063 0.000 0.991 212 E CA 0.659 57.004 56.400 -0.092 0.000 0.799 212 E CB -0.293 29.379 29.700 -0.046 0.000 0.748 212 E HN 0.276 nan 8.360 nan 0.000 0.449 213 L N 1.278 122.479 121.223 -0.036 0.000 2.083 213 L HA -0.125 4.213 4.340 -0.002 0.000 0.209 213 L C 2.156 178.995 176.870 -0.050 0.000 1.083 213 L CA 1.248 56.073 54.840 -0.024 0.000 0.752 213 L CB -0.521 41.545 42.059 0.011 0.000 0.899 213 L HN 0.077 nan 8.230 nan 0.000 0.433 214 I N -0.770 119.771 120.570 -0.049 0.000 2.179 214 I HA -0.346 3.823 4.170 -0.002 0.000 0.242 214 I C 2.411 178.486 176.117 -0.070 0.000 1.088 214 I CA 1.385 62.656 61.300 -0.047 0.000 1.357 214 I CB -0.387 37.596 38.000 -0.029 0.000 1.051 214 I HN 0.251 nan 8.210 nan 0.000 0.409 215 K N 0.430 120.782 120.400 -0.080 0.000 2.002 215 K HA -0.222 4.096 4.320 -0.002 0.000 0.209 215 K C 2.116 178.668 176.600 -0.079 0.000 1.048 215 K CA 1.377 57.621 56.287 -0.072 0.000 0.930 215 K CB -0.514 31.945 32.500 -0.070 0.000 0.714 215 K HN 0.096 nan 8.250 nan 0.000 0.438 216 L N 1.838 123.010 121.223 -0.085 0.000 2.051 216 L HA -0.217 4.122 4.340 -0.002 0.000 0.214 216 L C 1.918 178.667 176.870 -0.201 0.000 1.076 216 L CA 1.656 56.432 54.840 -0.106 0.000 0.758 216 L CB -0.411 41.597 42.059 -0.084 0.000 0.890 216 L HN 0.190 nan 8.230 nan 0.000 0.433 217 L N -1.137 119.950 121.223 -0.226 0.000 2.093 217 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 217 L C 2.505 179.281 176.870 -0.157 0.000 1.085 217 L CA 1.370 56.050 54.840 -0.266 0.000 0.755 217 L CB -0.589 41.360 42.059 -0.183 0.000 0.904 217 L HN 0.355 nan 8.230 nan 0.000 0.435 218 E N 0.296 120.433 120.200 -0.106 0.000 2.051 218 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 218 E C 1.861 178.426 176.600 -0.057 0.000 0.991 218 E CA 1.180 57.537 56.400 -0.071 0.000 0.799 218 E CB -0.060 29.609 29.700 -0.053 0.000 0.748 218 E HN 0.514 nan 8.360 nan 0.000 0.449 219 E N 0.596 120.762 120.200 -0.057 0.000 2.472 219 E HA -0.012 4.336 4.350 -0.002 0.000 0.200 219 E C 0.192 176.776 176.600 -0.026 0.000 1.046 219 E CA -0.093 56.287 56.400 -0.034 0.000 0.871 219 E CB 0.157 29.842 29.700 -0.026 0.000 0.806 219 E HN -0.024 nan 8.360 nan 0.000 0.533 220 S N 0.000 115.667 115.700 -0.056 0.000 2.498 220 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 220 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 220 S CB 0.000 63.213 63.200 0.022 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517