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 2b4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAKYEYXE EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAXYYFTY DPWIGKLLYL EDFFVXSDYR DATA SEQUENCE GFGIGSEILK NLSQVAXRCR CSSXHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKXATEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.361 177.584 -0.372 0.000 1.274 2 A CA 0.000 51.491 52.037 -0.910 0.000 0.836 2 A CB 0.000 18.226 19.000 -1.290 0.000 0.831 3 K N 0.916 121.106 120.400 -0.350 0.000 2.295 3 K HA 0.585 4.907 4.320 0.003 0.000 0.270 3 K C -0.604 176.028 176.600 0.053 0.000 1.011 3 K CA 0.180 56.392 56.287 -0.126 0.000 0.953 3 K CB 0.405 32.858 32.500 -0.077 0.000 0.956 3 K HN 0.882 nan 8.250 nan 0.000 0.477 4 F N 0.276 120.217 119.950 -0.015 0.000 2.744 4 F HA 0.458 4.987 4.527 0.003 0.000 0.311 4 F C -1.695 174.127 175.800 0.038 0.000 1.144 4 F CA -1.239 56.775 58.000 0.024 0.000 0.938 4 F CB 0.674 39.693 39.000 0.032 0.000 1.292 4 F HN 0.208 nan 8.300 nan 0.000 0.444 5 V N 0.638 120.697 119.914 0.242 0.000 2.962 5 V HA 0.775 4.897 4.120 0.003 0.000 0.313 5 V C -1.144 175.132 176.094 0.303 0.000 1.099 5 V CA -0.883 61.515 62.300 0.164 0.000 0.971 5 V CB 1.920 33.785 31.823 0.071 0.000 1.028 5 V HN 0.841 nan 8.190 nan 0.000 0.430 6 I N 3.569 124.293 120.570 0.258 0.000 2.359 6 I HA 0.768 4.940 4.170 0.003 0.000 0.294 6 I C 0.190 176.403 176.117 0.159 0.000 0.987 6 I CA -0.201 61.233 61.300 0.224 0.000 1.225 6 I CB 1.435 39.566 38.000 0.219 0.000 1.366 6 I HN 1.085 nan 8.210 nan 0.000 0.466 7 R N 4.955 125.549 120.500 0.157 0.000 2.734 7 R HA 0.715 5.057 4.340 0.003 0.000 0.271 7 R C -3.228 173.170 176.300 0.164 0.000 1.021 7 R CA -1.734 54.450 56.100 0.140 0.000 0.893 7 R CB 1.024 31.397 30.300 0.121 0.000 1.244 7 R HN 0.136 nan 8.270 nan 0.000 0.464 8 P HA 0.107 nan 4.420 nan 0.000 0.272 8 P C -0.775 176.649 177.300 0.208 0.000 1.223 8 P CA -0.155 63.066 63.100 0.201 0.000 0.784 8 P CB 0.777 32.587 31.700 0.184 0.000 0.923 9 A N 1.765 124.740 122.820 0.260 0.000 2.340 9 A HA 0.586 4.908 4.320 0.003 0.000 0.268 9 A C 0.414 178.194 177.584 0.326 0.000 1.100 9 A CA 0.077 52.277 52.037 0.272 0.000 0.803 9 A CB -0.215 18.994 19.000 0.349 0.000 1.043 9 A HN 0.605 nan 8.150 nan 0.000 0.488 10 T N -2.031 112.607 114.554 0.141 0.000 2.940 10 T HA 0.609 4.961 4.350 0.003 0.000 0.288 10 T C 1.207 175.537 174.700 -0.617 0.000 1.045 10 T CA -0.038 62.046 62.100 -0.027 0.000 1.018 10 T CB 1.320 70.164 68.868 -0.040 0.000 1.151 10 T HN 1.387 nan 8.240 nan 0.000 0.529 11 A N 0.814 122.983 122.820 -1.085 0.000 1.958 11 A HA 0.009 4.331 4.320 0.003 0.000 0.221 11 A C 2.539 179.801 177.584 -0.535 0.000 1.178 11 A CA 2.401 53.726 52.037 -1.187 0.000 0.642 11 A CB -1.618 17.009 19.000 -0.622 0.000 0.816 11 A HN 1.411 nan 8.150 nan 0.000 0.453 12 A N -0.497 122.134 122.820 -0.315 0.000 2.070 12 A HA -0.125 4.198 4.320 0.003 0.000 0.220 12 A C 1.399 178.895 177.584 -0.147 0.000 1.159 12 A CA 1.583 53.514 52.037 -0.176 0.000 0.656 12 A CB -0.380 18.556 19.000 -0.107 0.000 0.800 12 A HN 0.515 nan 8.150 nan 0.000 0.453 13 D N -0.999 119.307 120.400 -0.158 0.000 2.340 13 D HA 0.025 4.667 4.640 0.003 0.000 0.220 13 D C 1.473 177.730 176.300 -0.073 0.000 1.039 13 D CA 0.248 54.197 54.000 -0.086 0.000 0.866 13 D CB -0.384 40.409 40.800 -0.012 0.000 0.913 13 D HN 0.436 nan 8.370 nan 0.000 0.523 14 C N 1.131 120.377 119.300 -0.090 0.000 2.413 14 C HA -0.150 4.312 4.460 0.003 0.000 0.277 14 C C 2.928 177.877 174.990 -0.069 0.000 1.265 14 C CA 1.334 60.336 59.018 -0.026 0.000 1.752 14 C CB -0.901 26.837 27.740 -0.003 0.000 1.998 14 C HN 0.403 nan 8.230 nan 0.000 0.489 15 S N 1.523 117.167 115.700 -0.093 0.000 2.382 15 S HA -0.198 4.274 4.470 0.003 0.000 0.228 15 S C 1.082 175.577 174.600 -0.175 0.000 1.027 15 S CA 1.970 60.100 58.200 -0.117 0.000 0.991 15 S CB -0.642 62.494 63.200 -0.107 0.000 0.823 15 S HN 0.648 nan 8.310 nan 0.000 0.469 16 D N 1.729 122.018 120.400 -0.185 0.000 2.144 16 D HA 0.077 4.719 4.640 0.003 0.000 0.200 16 D C 1.803 177.951 176.300 -0.252 0.000 0.978 16 D CA 1.004 54.861 54.000 -0.238 0.000 0.833 16 D CB -0.300 40.385 40.800 -0.193 0.000 0.961 16 D HN 0.390 nan 8.370 nan 0.000 0.470 17 I N 0.244 120.682 120.570 -0.219 0.000 2.202 17 I HA -0.189 3.983 4.170 0.003 0.000 0.242 17 I C 2.143 178.027 176.117 -0.388 0.000 1.091 17 I CA 0.510 61.599 61.300 -0.351 0.000 1.368 17 I CB -0.152 37.725 38.000 -0.205 0.000 1.058 17 I HN 0.073 nan 8.210 nan 0.000 0.410 18 L N 1.243 122.321 121.223 -0.241 0.000 2.083 18 L HA -0.200 4.142 4.340 0.003 0.000 0.209 18 L C 2.643 179.384 176.870 -0.215 0.000 1.083 18 L CA 1.730 56.448 54.840 -0.203 0.000 0.752 18 L CB -0.697 41.283 42.059 -0.131 0.000 0.899 18 L HN 0.109 nan 8.230 nan 0.000 0.433 19 R N -0.699 119.664 120.500 -0.228 0.000 2.073 19 R HA -0.148 4.194 4.340 0.003 0.000 0.234 19 R C 2.226 178.403 176.300 -0.205 0.000 1.134 19 R CA 1.883 57.855 56.100 -0.212 0.000 0.952 19 R CB -0.361 29.767 30.300 -0.286 0.000 0.850 19 R HN 0.460 nan 8.270 nan 0.000 0.433 20 L N 0.313 121.371 121.223 -0.276 0.000 2.156 20 L HA -0.114 4.228 4.340 0.003 0.000 0.208 20 L C 2.398 179.096 176.870 -0.286 0.000 1.095 20 L CA 0.811 55.512 54.840 -0.233 0.000 0.770 20 L CB -0.260 41.620 42.059 -0.299 0.000 0.914 20 L HN 0.282 nan 8.230 nan 0.000 0.439 21 I N -0.021 120.326 120.570 -0.371 0.000 2.179 21 I HA -0.307 3.865 4.170 0.003 0.000 0.242 21 I C 2.550 178.567 176.117 -0.168 0.000 1.088 21 I CA 1.470 62.651 61.300 -0.199 0.000 1.357 21 I CB -0.174 37.721 38.000 -0.176 0.000 1.051 21 I HN 0.206 nan 8.210 nan 0.000 0.409 22 K N 0.284 120.587 120.400 -0.161 0.000 2.057 22 K HA -0.251 4.072 4.320 0.003 0.000 0.207 22 K C 2.047 178.559 176.600 -0.146 0.000 1.049 22 K CA 1.618 57.831 56.287 -0.124 0.000 0.931 22 K CB -0.187 32.257 32.500 -0.095 0.000 0.714 22 K HN 0.133 nan 8.250 nan 0.000 0.440 23 E N 1.296 121.398 120.200 -0.162 0.000 2.118 23 E HA -0.201 4.151 4.350 0.003 0.000 0.195 23 E C 1.790 178.150 176.600 -0.400 0.000 0.992 23 E CA 0.823 57.131 56.400 -0.154 0.000 0.804 23 E CB -0.104 29.579 29.700 -0.028 0.000 0.741 23 E HN 0.154 nan 8.360 nan 0.000 0.458 24 L N 0.006 120.841 121.223 -0.646 0.000 2.072 24 L HA 0.078 4.420 4.340 0.003 0.000 0.205 24 L C 2.140 178.807 176.870 -0.337 0.000 1.079 24 L CA 2.150 56.447 54.840 -0.904 0.000 0.752 24 L CB -1.020 40.665 42.059 -0.624 0.000 0.906 24 L HN 0.158 nan 8.230 nan 0.000 0.436 25 A N 0.688 123.382 122.820 -0.209 0.000 1.877 25 A HA -0.209 4.113 4.320 0.003 0.000 0.216 25 A C 1.823 179.321 177.584 -0.143 0.000 1.186 25 A CA 1.805 53.773 52.037 -0.114 0.000 0.620 25 A CB -0.716 18.238 19.000 -0.077 0.000 0.822 25 A HN 0.607 nan 8.150 nan 0.000 0.443 26 K N -1.386 118.924 120.400 -0.150 0.000 2.836 26 K HA 0.114 4.436 4.320 0.003 0.000 0.236 26 K C 0.316 176.747 176.600 -0.281 0.000 1.015 26 K CA 0.578 56.752 56.287 -0.188 0.000 1.194 26 K CB -0.611 31.839 32.500 -0.083 0.000 1.002 26 K HN 0.539 nan 8.250 nan 0.000 0.479 27 Y N -0.075 119.963 120.300 -0.437 0.000 2.499 27 Y HA 0.304 4.856 4.550 0.003 0.000 0.253 27 Y C 0.313 175.922 175.900 -0.486 0.000 1.105 27 Y CA -0.214 57.660 58.100 -0.377 0.000 1.240 27 Y CB 1.073 39.423 38.460 -0.183 0.000 1.289 27 Y HN 0.156 nan 8.280 nan 0.000 0.534 28 E N -0.062 119.848 120.200 -0.482 0.000 2.789 28 E HA 0.124 4.476 4.350 0.003 0.000 0.217 28 E C -0.836 175.690 176.600 -0.124 0.000 0.970 28 E CA -0.127 56.126 56.400 -0.246 0.000 1.201 28 E CB 0.188 29.908 29.700 0.034 0.000 1.069 28 E HN 0.374 nan 8.360 nan 0.000 0.499 32 E N 1.448 121.654 120.200 0.010 0.000 2.285 32 E HA -0.024 4.328 4.350 0.003 0.000 0.194 32 E C 1.660 178.263 176.600 0.004 0.000 0.997 32 E CA 1.071 57.475 56.400 0.007 0.000 0.845 32 E CB 0.112 29.821 29.700 0.014 0.000 0.782 32 E HN 0.188 nan 8.360 nan 0.000 0.491 33 Q N -0.242 119.564 119.800 0.009 0.000 2.364 33 Q HA -0.009 4.333 4.340 0.003 0.000 0.207 33 Q C 0.145 176.145 176.000 -0.001 0.000 0.970 33 Q CA 0.423 56.231 55.803 0.009 0.000 0.888 33 Q CB 0.112 28.862 28.738 0.020 0.000 0.951 33 Q HN 0.122 nan 8.270 nan 0.000 0.469 34 V N 2.579 122.487 119.914 -0.010 0.000 2.381 34 V HA -0.043 4.079 4.120 0.003 0.000 0.257 34 V C 1.277 177.357 176.094 -0.023 0.000 1.057 34 V CA 0.146 62.433 62.300 -0.021 0.000 1.013 34 V CB -0.043 31.758 31.823 -0.035 0.000 1.069 34 V HN 0.110 nan 8.190 nan 0.000 0.484 35 I N 4.264 124.821 120.570 -0.022 0.000 2.852 35 I HA 0.064 4.236 4.170 0.003 0.000 0.264 35 I C 1.078 177.178 176.117 -0.028 0.000 1.179 35 I CA 0.598 61.885 61.300 -0.023 0.000 1.480 35 I CB -0.020 37.967 38.000 -0.022 0.000 1.111 35 I HN 0.446 nan 8.210 nan 0.000 0.441 36 L N 1.138 122.340 121.223 -0.034 0.000 2.525 36 L HA 0.077 4.419 4.340 0.003 0.000 0.278 36 L C 0.793 177.641 176.870 -0.037 0.000 1.218 36 L CA 0.719 55.536 54.840 -0.039 0.000 0.878 36 L CB 0.069 42.096 42.059 -0.053 0.000 1.127 36 L HN 0.377 nan 8.230 nan 0.000 0.492 37 T N -0.003 114.534 114.554 -0.028 0.000 2.927 37 T HA 0.387 4.739 4.350 0.003 0.000 0.286 37 T C 0.788 175.480 174.700 -0.013 0.000 1.040 37 T CA -0.530 61.556 62.100 -0.023 0.000 1.010 37 T CB 0.985 69.844 68.868 -0.016 0.000 1.177 37 T HN 0.684 nan 8.240 nan 0.000 0.546 38 E N 0.049 120.241 120.200 -0.014 0.000 2.110 38 E HA -0.135 4.218 4.350 0.003 0.000 0.193 38 E C 1.969 178.585 176.600 0.026 0.000 0.988 38 E CA 0.972 57.371 56.400 -0.002 0.000 0.804 38 E CB -0.061 29.629 29.700 -0.017 0.000 0.745 38 E HN 0.688 nan 8.360 nan 0.000 0.458 39 K N 0.965 121.375 120.400 0.018 0.000 2.057 39 K HA -0.190 4.132 4.320 0.003 0.000 0.207 39 K C 1.643 178.275 176.600 0.053 0.000 1.049 39 K CA 1.744 58.050 56.287 0.030 0.000 0.931 39 K CB 0.127 32.636 32.500 0.015 0.000 0.714 39 K HN -0.013 nan 8.250 nan 0.000 0.440 40 D N 0.848 121.272 120.400 0.040 0.000 2.078 40 D HA -0.185 4.457 4.640 0.003 0.000 0.193 40 D C 2.045 178.419 176.300 0.122 0.000 0.990 40 D CA 1.224 55.254 54.000 0.050 0.000 0.827 40 D CB -0.322 40.484 40.800 0.011 0.000 0.975 40 D HN 0.212 nan 8.370 nan 0.000 0.451 41 L N 0.759 122.059 121.223 0.127 0.000 2.043 41 L HA -0.181 4.161 4.340 0.003 0.000 0.212 41 L C 2.534 179.644 176.870 0.400 0.000 1.075 41 L CA 0.677 55.672 54.840 0.259 0.000 0.752 41 L CB -0.295 41.862 42.059 0.164 0.000 0.891 41 L HN 0.154 nan 8.230 nan 0.000 0.432 42 L N -0.108 121.277 121.223 0.270 0.000 2.072 42 L HA -0.176 4.166 4.340 0.003 0.000 0.205 42 L C 2.272 179.315 176.870 0.289 0.000 1.079 42 L CA 1.904 56.924 54.840 0.301 0.000 0.752 42 L CB -0.484 41.645 42.059 0.118 0.000 0.906 42 L HN 0.348 nan 8.230 nan 0.000 0.436 43 E N -0.462 119.848 120.200 0.183 0.000 2.158 43 E HA -0.168 4.184 4.350 0.003 0.000 0.191 43 E C 1.425 178.124 176.600 0.165 0.000 0.982 43 E CA 1.006 57.494 56.400 0.147 0.000 0.823 43 E CB 0.190 29.946 29.700 0.093 0.000 0.766 43 E HN 0.470 nan 8.360 nan 0.000 0.468 44 D N -0.810 119.705 120.400 0.192 0.000 2.323 44 D HA -0.010 4.633 4.640 0.003 0.000 0.209 44 D C 1.561 177.898 176.300 0.062 0.000 0.973 44 D CA 0.709 54.858 54.000 0.248 0.000 0.874 44 D CB 0.370 41.321 40.800 0.253 0.000 0.930 44 D HN 0.245 nan 8.370 nan 0.000 0.521 45 G N -1.210 107.476 108.800 -0.190 0.000 2.848 45 G HA2 0.056 4.018 3.960 0.003 0.000 0.213 45 G HA3 0.056 4.018 3.960 0.003 0.000 0.213 45 G C 0.537 174.696 174.900 -1.234 0.000 1.101 45 G CA -0.212 44.234 45.100 -1.088 0.000 0.778 45 G HN 0.106 nan 8.290 nan 0.000 0.536 46 F N 1.139 121.008 119.950 -0.136 0.000 2.775 46 F HA 0.431 4.959 4.527 0.003 0.000 0.313 46 F C 1.491 177.262 175.800 -0.049 0.000 1.121 46 F CA -0.895 57.051 58.000 -0.090 0.000 1.206 46 F CB 0.765 39.738 39.000 -0.046 0.000 1.052 46 F HN 0.126 nan 8.300 nan 0.000 0.524 47 G N 0.222 109.041 108.800 0.031 0.000 2.582 47 G HA2 0.241 4.203 3.960 0.003 0.000 0.232 47 G HA3 0.241 4.203 3.960 0.003 0.000 0.232 47 G C 0.730 175.634 174.900 0.007 0.000 1.458 47 G CA -0.147 44.983 45.100 0.051 0.000 1.062 47 G HN 0.129 nan 8.290 nan 0.000 0.566 48 E N -0.155 120.074 120.200 0.048 0.000 2.051 48 E HA -0.004 4.348 4.350 0.003 0.000 0.192 48 E C 0.200 176.803 176.600 0.004 0.000 0.991 48 E CA 1.193 57.637 56.400 0.074 0.000 0.799 48 E CB -0.161 29.654 29.700 0.193 0.000 0.748 48 E HN 0.454 nan 8.360 nan 0.000 0.449 49 H N 0.053 119.002 119.070 -0.202 0.000 2.887 49 H HA 0.292 4.851 4.556 0.003 0.000 0.300 49 H C -2.358 172.619 175.328 -0.586 0.000 1.038 49 H CA -2.606 53.226 56.048 -0.361 0.000 1.352 49 H CB 0.808 30.326 29.762 -0.407 0.000 1.473 49 H HN 0.010 nan 8.280 nan 0.000 0.503 50 P HA 0.020 nan 4.420 nan 0.000 0.276 50 P C -0.010 176.894 177.300 -0.659 0.000 1.230 50 P CA -0.115 62.640 63.100 -0.574 0.000 0.776 50 P CB 0.940 32.226 31.700 -0.691 0.000 0.888 51 F N 1.716 121.468 119.950 -0.330 0.000 2.776 51 F HA 0.119 4.648 4.527 0.003 0.000 0.300 51 F C 0.960 176.672 175.800 -0.146 0.000 1.116 51 F CA 0.425 58.314 58.000 -0.185 0.000 1.375 51 F CB -0.124 38.821 39.000 -0.091 0.000 1.109 51 F HN 0.335 nan 8.300 nan 0.000 0.585 52 Y N -3.334 116.842 120.300 -0.207 0.000 2.689 52 Y HA 0.627 5.179 4.550 0.004 0.000 0.333 52 Y C -1.246 174.292 175.900 -0.603 0.000 1.208 52 Y CA -1.971 56.007 58.100 -0.204 0.000 1.055 52 Y CB 0.869 39.323 38.460 -0.010 0.000 1.304 52 Y HN -0.208 nan 8.280 nan 0.000 0.455 53 H N 0.404 119.320 119.070 -0.256 0.000 2.821 53 H HA 0.668 5.226 4.556 0.003 0.000 0.373 53 H C -1.362 173.767 175.328 -0.332 0.000 1.165 53 H CA -0.791 54.951 56.048 -0.509 0.000 1.154 53 H CB 2.328 31.532 29.762 -0.931 0.000 1.765 53 H HN 1.025 nan 8.280 nan 0.000 0.549 54 C N 3.946 123.293 119.300 0.078 0.000 2.686 54 C HA 0.557 5.019 4.460 0.003 0.000 0.318 54 C C -1.080 174.114 174.990 0.340 0.000 1.160 54 C CA -0.549 58.636 59.018 0.278 0.000 1.396 54 C CB -0.071 27.916 27.740 0.411 0.000 1.924 54 C HN 0.667 nan 8.230 nan 0.000 0.471 55 L N 6.011 127.471 121.223 0.395 0.000 2.309 55 L HA 0.790 5.132 4.340 0.003 0.000 0.282 55 L C 0.159 177.205 176.870 0.294 0.000 1.036 55 L CA -0.387 54.638 54.840 0.308 0.000 0.806 55 L CB 1.733 43.941 42.059 0.249 0.000 1.220 55 L HN 0.695 nan 8.230 nan 0.000 0.429 56 V N 0.083 120.142 119.914 0.243 0.000 3.046 56 V HA 0.936 5.058 4.120 0.003 0.000 0.316 56 V C -0.285 175.916 176.094 0.178 0.000 1.104 56 V CA -0.818 61.617 62.300 0.225 0.000 1.006 56 V CB 1.797 33.727 31.823 0.179 0.000 1.058 56 V HN 0.779 nan 8.190 nan 0.000 0.440 57 A N 1.635 124.540 122.820 0.141 0.000 2.287 57 A HA 0.750 5.072 4.320 0.003 0.000 0.317 57 A C -0.318 177.324 177.584 0.098 0.000 1.220 57 A CA -0.494 51.614 52.037 0.119 0.000 0.835 57 A CB 0.798 19.802 19.000 0.006 0.000 1.180 57 A HN 1.007 nan 8.150 nan 0.000 0.500 58 E N 2.238 122.531 120.200 0.154 0.000 2.187 58 E HA 0.554 4.906 4.350 0.003 0.000 0.268 58 E C -0.813 175.895 176.600 0.181 0.000 0.896 58 E CA -0.637 55.839 56.400 0.128 0.000 0.766 58 E CB 1.701 31.475 29.700 0.123 0.000 1.142 58 E HN 0.644 nan 8.360 nan 0.000 0.408 59 V N 1.704 121.724 119.914 0.177 0.000 2.850 59 V HA 0.679 4.802 4.120 0.003 0.000 0.315 59 V C -2.337 173.960 176.094 0.338 0.000 1.064 59 V CA -2.097 60.351 62.300 0.247 0.000 0.979 59 V CB 1.127 33.097 31.823 0.245 0.000 1.039 59 V HN 0.628 nan 8.190 nan 0.000 0.452 60 P HA 0.242 nan 4.420 nan 0.000 0.273 60 P C -0.032 177.313 177.300 0.074 0.000 1.250 60 P CA -0.263 62.960 63.100 0.204 0.000 0.793 60 P CB 0.987 32.767 31.700 0.134 0.000 1.011 61 K N 1.002 121.251 120.400 -0.253 0.000 2.052 61 K HA -0.222 4.100 4.320 0.003 0.000 0.215 61 K C 1.960 178.051 176.600 -0.849 0.000 1.053 61 K CA 2.255 57.913 56.287 -1.048 0.000 0.934 61 K CB -0.922 31.166 32.500 -0.688 0.000 0.717 61 K HN 0.623 nan 8.250 nan 0.000 0.450 62 E N -0.009 119.959 120.200 -0.386 0.000 2.333 62 E HA -0.204 4.148 4.350 0.003 0.000 0.198 62 E C 0.817 177.238 176.600 -0.298 0.000 1.007 62 E CA 1.484 57.696 56.400 -0.314 0.000 0.845 62 E CB -0.383 29.155 29.700 -0.270 0.000 0.766 62 E HN 0.548 nan 8.360 nan 0.000 0.507 63 H N -1.048 118.042 119.070 0.033 0.000 2.520 63 H HA 0.141 4.698 4.556 0.003 0.000 0.284 63 H C -0.322 175.261 175.328 0.426 0.000 1.037 63 H CA -0.661 55.519 56.048 0.220 0.000 1.168 63 H CB -0.006 29.909 29.762 0.255 0.000 1.497 63 H HN 0.050 nan 8.280 nan 0.000 0.547 64 W N 2.438 123.845 121.300 0.178 0.000 2.253 64 W HA -0.024 4.638 4.660 0.002 0.000 0.348 64 W C 1.038 177.675 176.519 0.196 0.000 1.267 64 W CA -0.336 57.097 57.345 0.146 0.000 1.298 64 W CB -0.046 29.455 29.460 0.068 0.000 1.181 64 W HN 0.068 nan 8.180 nan 0.000 0.585 65 T N 0.538 115.315 114.554 0.372 0.000 2.856 65 T HA 0.099 4.451 4.350 0.003 0.000 0.306 65 T C -1.197 173.627 174.700 0.207 0.000 1.062 65 T CA -1.144 61.145 62.100 0.316 0.000 1.083 65 T CB 1.143 70.161 68.868 0.250 0.000 0.984 65 T HN 0.270 nan 8.240 nan 0.000 0.542 66 P HA -0.137 nan 4.420 nan 0.000 0.220 66 P C 0.990 178.319 177.300 0.048 0.000 1.144 66 P CA 1.078 64.241 63.100 0.104 0.000 0.800 66 P CB 0.107 31.862 31.700 0.092 0.000 0.772 67 E N -0.829 119.378 120.200 0.011 0.000 2.482 67 E HA 0.090 4.442 4.350 0.003 0.000 0.196 67 E C 1.472 177.845 176.600 -0.378 0.000 1.047 67 E CA 0.809 57.131 56.400 -0.129 0.000 0.869 67 E CB -0.755 28.914 29.700 -0.051 0.000 0.836 67 E HN 0.313 nan 8.360 nan 0.000 0.520 68 G N 1.740 110.418 108.800 -0.204 0.000 2.142 68 G HA2 -0.237 3.725 3.960 0.003 0.000 0.225 68 G HA3 -0.237 3.725 3.960 0.003 0.000 0.225 68 G C -0.487 174.094 174.900 -0.533 0.000 1.015 68 G CA 0.129 45.132 45.100 -0.163 0.000 0.716 68 G HN 0.485 nan 8.290 nan 0.000 0.508 69 H N -0.327 118.584 119.070 -0.266 0.000 2.469 69 H HA 0.554 5.112 4.556 0.003 0.000 0.342 69 H C 1.430 176.416 175.328 -0.570 0.000 1.115 69 H CA -0.211 55.554 56.048 -0.471 0.000 1.204 69 H CB 1.790 31.410 29.762 -0.237 0.000 1.492 69 H HN 0.234 nan 8.280 nan 0.000 0.499 70 S N 2.671 118.004 115.700 -0.611 0.000 2.446 70 S HA 0.054 4.526 4.470 0.003 0.000 0.225 70 S C 0.716 175.251 174.600 -0.108 0.000 1.016 70 S CA 0.125 58.126 58.200 -0.332 0.000 0.943 70 S CB 0.019 63.112 63.200 -0.179 0.000 0.786 70 S HN 0.437 nan 8.310 nan 0.000 0.508 71 I N 3.079 123.577 120.570 -0.120 0.000 2.396 71 I HA 0.172 4.344 4.170 0.003 0.000 0.289 71 I C 0.826 176.872 176.117 -0.119 0.000 1.056 71 I CA -0.482 60.771 61.300 -0.079 0.000 1.365 71 I CB 1.738 39.701 38.000 -0.062 0.000 1.407 71 I HN 0.202 nan 8.210 nan 0.000 0.509 72 V N 2.738 122.555 119.914 -0.162 0.000 3.380 72 V HA 0.657 4.779 4.120 0.003 0.000 0.307 72 V C 0.419 176.445 176.094 -0.112 0.000 1.434 72 V CA 0.214 62.359 62.300 -0.257 0.000 1.075 72 V CB 0.026 31.385 31.823 -0.774 0.000 0.954 72 V HN 0.791 nan 8.190 nan 0.000 0.444 73 G N 0.540 109.348 108.800 0.013 0.000 2.601 73 G HA2 0.654 4.617 3.960 0.003 0.000 0.291 73 G HA3 0.654 4.617 3.960 0.003 0.000 0.291 73 G C -1.598 173.502 174.900 0.332 0.000 1.456 73 G CA -0.138 45.032 45.100 0.116 0.000 0.804 73 G HN 1.050 nan 8.290 nan 0.000 0.499 74 F N -1.277 118.745 119.950 0.120 0.000 2.773 74 F HA 0.940 5.469 4.527 0.003 0.000 0.314 74 F C -0.526 175.438 175.800 0.273 0.000 1.160 74 F CA -1.081 57.025 58.000 0.177 0.000 0.920 74 F CB 1.028 40.118 39.000 0.149 0.000 1.323 74 F HN 1.334 nan 8.300 nan 0.000 0.457 78 Y N -1.298 119.022 120.300 0.034 0.000 2.750 78 Y HA 0.811 5.363 4.550 0.003 0.000 0.335 78 Y C -2.121 173.648 175.900 -0.218 0.000 1.252 78 Y CA -2.629 55.412 58.100 -0.099 0.000 1.064 78 Y CB 0.822 39.311 38.460 0.048 0.000 1.321 78 Y HN 0.538 nan 8.280 nan 0.000 0.451 79 F N 1.011 121.233 119.950 0.454 0.000 2.450 79 F HA 0.780 5.309 4.527 0.004 0.000 0.332 79 F C 0.570 176.542 175.800 0.287 0.000 1.093 79 F CA -0.246 57.930 58.000 0.293 0.000 1.003 79 F CB 2.236 41.348 39.000 0.187 0.000 1.151 79 F HN 0.764 nan 8.300 nan 0.000 0.474 80 T N -1.205 113.583 114.554 0.391 0.000 2.693 80 T HA 0.680 5.032 4.350 0.003 0.000 0.278 80 T C -1.898 172.949 174.700 0.245 0.000 0.994 80 T CA -0.889 61.368 62.100 0.262 0.000 1.033 80 T CB 1.957 70.936 68.868 0.186 0.000 1.342 80 T HN 0.526 nan 8.240 nan 0.000 0.538 81 Y N -0.070 120.226 120.300 -0.007 0.000 2.519 81 Y HA 0.560 5.112 4.550 0.003 0.000 0.336 81 Y C -2.216 173.601 175.900 -0.140 0.000 1.089 81 Y CA -1.190 56.875 58.100 -0.058 0.000 1.025 81 Y CB 2.090 40.524 38.460 -0.044 0.000 1.318 81 Y HN 0.879 nan 8.280 nan 0.000 0.452 82 D N 7.822 127.564 120.400 -1.097 0.000 2.542 82 D HA 0.323 4.965 4.640 0.003 0.000 0.252 82 D C -2.100 173.515 176.300 -1.141 0.000 1.222 82 D CA -2.092 51.340 54.000 -0.947 0.000 0.895 82 D CB 2.897 43.335 40.800 -0.604 0.000 1.207 82 D HN 0.358 nan 8.370 nan 0.000 0.558 83 P HA -0.133 nan 4.420 nan 0.000 0.217 83 P C 0.718 177.905 177.300 -0.189 0.000 1.148 83 P CA 1.210 64.031 63.100 -0.466 0.000 0.834 83 P CB -0.115 31.427 31.700 -0.264 0.000 0.783 84 W N -1.484 119.721 121.300 -0.157 0.000 3.067 84 W HA 0.582 5.244 4.660 0.003 0.000 0.417 84 W C 1.083 177.558 176.519 -0.073 0.000 1.029 84 W CA -0.587 56.714 57.345 -0.074 0.000 1.992 84 W CB -1.079 28.370 29.460 -0.018 0.000 1.122 84 W HN -0.142 nan 8.180 nan 0.000 0.681 85 I N -0.190 120.390 120.570 0.017 0.000 3.859 85 I HA 0.587 4.760 4.170 0.003 0.000 0.266 85 I C 1.275 177.371 176.117 -0.035 0.000 1.132 85 I CA 0.456 61.769 61.300 0.021 0.000 1.361 85 I CB 0.436 38.423 38.000 -0.022 0.000 1.690 85 I HN 0.062 nan 8.210 nan 0.000 0.424 86 G N 1.487 110.189 108.800 -0.163 0.000 2.270 86 G HA2 -0.026 3.936 3.960 0.003 0.000 0.268 86 G HA3 -0.026 3.936 3.960 0.003 0.000 0.268 86 G C -1.407 173.516 174.900 0.038 0.000 1.312 86 G CA -0.766 44.326 45.100 -0.014 0.000 1.050 86 G HN -0.044 nan 8.290 nan 0.000 0.474 87 K N 0.598 121.136 120.400 0.229 0.000 2.298 87 K HA 0.611 4.933 4.320 0.003 0.000 0.280 87 K C -0.193 176.484 176.600 0.128 0.000 1.032 87 K CA -0.100 56.349 56.287 0.269 0.000 0.958 87 K CB 0.148 32.746 32.500 0.163 0.000 0.978 87 K HN 0.492 nan 8.250 nan 0.000 0.472 88 L N 4.031 125.336 121.223 0.137 0.000 2.354 88 L HA 0.534 4.876 4.340 0.003 0.000 0.264 88 L C -0.205 176.791 176.870 0.210 0.000 1.008 88 L CA -1.172 53.707 54.840 0.065 0.000 0.819 88 L CB 1.757 43.722 42.059 -0.156 0.000 1.339 88 L HN 0.428 nan 8.230 nan 0.000 0.420 89 L N 1.695 122.997 121.223 0.132 0.000 2.282 89 L HA 0.436 4.778 4.340 0.003 0.000 0.288 89 L C -1.452 175.405 176.870 -0.021 0.000 1.033 89 L CA -0.434 54.441 54.840 0.059 0.000 0.807 89 L CB 1.129 43.181 42.059 -0.012 0.000 1.209 89 L HN 0.534 nan 8.230 nan 0.000 0.423 90 Y N 5.730 125.906 120.300 -0.206 0.000 2.334 90 Y HA 0.399 4.951 4.550 0.004 0.000 0.336 90 Y C -0.762 174.926 175.900 -0.353 0.000 0.960 90 Y CA -0.787 57.165 58.100 -0.246 0.000 1.164 90 Y CB 1.569 39.841 38.460 -0.313 0.000 1.155 90 Y HN 0.567 nan 8.280 nan 0.000 0.478 91 L N 6.358 127.313 121.223 -0.447 0.000 2.295 91 L HA 0.289 4.631 4.340 0.003 0.000 0.288 91 L C 0.771 177.501 176.870 -0.234 0.000 1.079 91 L CA 0.345 55.011 54.840 -0.289 0.000 0.830 91 L CB 0.833 42.700 42.059 -0.321 0.000 1.200 91 L HN 0.828 nan 8.230 nan 0.000 0.438 92 E N 2.483 122.660 120.200 -0.038 0.000 2.086 92 E HA 0.052 4.404 4.350 0.003 0.000 0.190 92 E C -0.485 176.183 176.600 0.113 0.000 0.975 92 E CA 1.046 57.544 56.400 0.164 0.000 0.813 92 E CB 0.370 30.240 29.700 0.284 0.000 0.768 92 E HN 0.699 nan 8.360 nan 0.000 0.457 93 D N -1.455 118.969 120.400 0.040 0.000 2.857 93 D HA 0.298 4.940 4.640 0.003 0.000 0.227 93 D C -1.819 174.393 176.300 -0.147 0.000 1.192 93 D CA -0.486 53.497 54.000 -0.029 0.000 0.857 93 D CB 1.375 42.173 40.800 -0.004 0.000 1.645 93 D HN -0.015 nan 8.370 nan 0.000 0.482 94 F N 3.440 123.188 119.950 -0.336 0.000 2.653 94 F HA 0.618 5.148 4.527 0.005 0.000 0.327 94 F C -2.333 173.319 175.800 -0.247 0.000 1.195 94 F CA -1.324 56.465 58.000 -0.351 0.000 0.993 94 F CB 0.744 39.623 39.000 -0.201 0.000 1.259 94 F HN 0.208 nan 8.300 nan 0.000 0.478 95 F N 6.299 125.973 119.950 -0.460 0.000 2.604 95 F HA 0.758 5.287 4.527 0.003 0.000 0.316 95 F C -1.903 173.745 175.800 -0.254 0.000 1.136 95 F CA -0.560 57.206 58.000 -0.391 0.000 0.989 95 F CB 1.480 40.388 39.000 -0.153 0.000 1.258 95 F HN 0.285 nan 8.300 nan 0.000 0.451 99 D N 0.673 121.079 120.400 0.009 0.000 2.352 99 D HA 0.210 4.852 4.640 0.003 0.000 0.232 99 D C -0.086 176.046 176.300 -0.280 0.000 1.055 99 D CA 0.691 54.611 54.000 -0.133 0.000 0.891 99 D CB -0.118 40.558 40.800 -0.206 0.000 0.897 99 D HN 0.617 nan 8.370 nan 0.000 0.529 100 Y N -0.317 120.026 120.300 0.070 0.000 2.626 100 Y HA 0.236 4.790 4.550 0.006 0.000 0.248 100 Y C 0.682 176.591 175.900 0.016 0.000 1.147 100 Y CA -0.531 57.668 58.100 0.165 0.000 1.219 100 Y CB 0.614 39.111 38.460 0.062 0.000 1.279 100 Y HN -0.299 nan 8.280 nan 0.000 0.541 101 R N 0.024 120.459 120.500 -0.108 0.000 2.531 101 R HA 0.494 4.836 4.340 0.003 0.000 0.273 101 R C 1.030 176.993 176.300 -0.561 0.000 1.070 101 R CA 0.469 56.388 56.100 -0.302 0.000 1.112 101 R CB 0.583 30.697 30.300 -0.310 0.000 1.049 101 R HN 0.365 nan 8.270 nan 0.000 0.508 102 G N 1.132 109.646 108.800 -0.477 0.000 2.141 102 G HA2 -0.267 3.695 3.960 0.003 0.000 0.242 102 G HA3 -0.267 3.695 3.960 0.003 0.000 0.242 102 G C 0.180 174.732 174.900 -0.580 0.000 0.982 102 G CA -0.209 44.571 45.100 -0.532 0.000 0.662 102 G HN 0.619 nan 8.290 nan 0.000 0.527 103 F N 0.193 120.125 119.950 -0.030 0.000 2.683 103 F HA 0.445 4.973 4.527 0.002 0.000 0.306 103 F C 1.866 177.733 175.800 0.112 0.000 1.102 103 F CA 0.307 58.336 58.000 0.048 0.000 1.244 103 F CB 1.202 40.249 39.000 0.080 0.000 1.029 103 F HN 0.655 nan 8.300 nan 0.000 0.545 104 G N 0.679 109.554 108.800 0.126 0.000 2.175 104 G HA2 -0.290 3.672 3.960 0.003 0.000 0.244 104 G HA3 -0.290 3.672 3.960 0.003 0.000 0.244 104 G C 1.071 175.976 174.900 0.008 0.000 0.982 104 G CA 0.386 45.572 45.100 0.144 0.000 0.641 104 G HN 0.373 nan 8.290 nan 0.000 0.527 105 I N 1.108 121.468 120.570 -0.351 0.000 2.179 105 I HA -0.075 4.097 4.170 0.003 0.000 0.242 105 I C 3.001 179.024 176.117 -0.157 0.000 1.088 105 I CA 1.897 62.831 61.300 -0.609 0.000 1.357 105 I CB -0.544 37.033 38.000 -0.705 0.000 1.051 105 I HN 0.279 nan 8.210 nan 0.000 0.409 106 G N -0.107 108.634 108.800 -0.098 0.000 2.418 106 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 106 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 106 G C 1.758 176.821 174.900 0.272 0.000 1.158 106 G CA 0.932 46.100 45.100 0.113 0.000 0.771 106 G HN 0.358 nan 8.290 nan 0.000 0.545 107 S N 0.058 115.843 115.700 0.142 0.000 2.368 107 S HA -0.092 4.380 4.470 0.003 0.000 0.225 107 S C 2.084 176.753 174.600 0.116 0.000 1.030 107 S CA 1.365 59.642 58.200 0.129 0.000 0.999 107 S CB -0.172 63.083 63.200 0.092 0.000 0.844 107 S HN 0.608 nan 8.310 nan 0.000 0.459 108 E N 0.662 120.946 120.200 0.141 0.000 2.106 108 E HA -0.057 4.295 4.350 0.003 0.000 0.192 108 E C 1.921 178.581 176.600 0.100 0.000 0.984 108 E CA 0.717 57.209 56.400 0.153 0.000 0.806 108 E CB -0.100 29.772 29.700 0.286 0.000 0.750 108 E HN 0.465 nan 8.360 nan 0.000 0.458 109 I N 0.858 121.489 120.570 0.103 0.000 2.179 109 I HA -0.306 3.866 4.170 0.003 0.000 0.242 109 I C 2.357 178.403 176.117 -0.118 0.000 1.088 109 I CA 0.944 62.258 61.300 0.024 0.000 1.357 109 I CB -0.232 37.826 38.000 0.097 0.000 1.051 109 I HN 0.213 nan 8.210 nan 0.000 0.409 110 L N 0.635 121.794 121.223 -0.106 0.000 2.083 110 L HA -0.236 4.106 4.340 0.003 0.000 0.209 110 L C 2.671 179.476 176.870 -0.108 0.000 1.083 110 L CA 1.403 56.141 54.840 -0.169 0.000 0.752 110 L CB -0.517 41.509 42.059 -0.055 0.000 0.899 110 L HN 0.267 nan 8.230 nan 0.000 0.433 111 K N 0.196 120.571 120.400 -0.042 0.000 2.025 111 K HA -0.173 4.149 4.320 0.003 0.000 0.207 111 K C 1.885 178.459 176.600 -0.045 0.000 1.049 111 K CA 1.555 57.824 56.287 -0.029 0.000 0.933 111 K CB 0.036 32.540 32.500 0.007 0.000 0.714 111 K HN 0.269 nan 8.250 nan 0.000 0.438 112 N N 1.130 119.807 118.700 -0.038 0.000 2.188 112 N HA -0.135 4.607 4.740 0.003 0.000 0.184 112 N C 1.914 177.356 175.510 -0.113 0.000 1.018 112 N CA 0.990 54.014 53.050 -0.044 0.000 0.858 112 N CB -0.241 38.243 38.487 -0.006 0.000 0.989 112 N HN 0.210 nan 8.380 nan 0.000 0.426 113 L N 0.501 121.605 121.223 -0.198 0.000 2.083 113 L HA -0.094 4.248 4.340 0.003 0.000 0.209 113 L C 2.187 178.927 176.870 -0.217 0.000 1.083 113 L CA 0.818 55.462 54.840 -0.326 0.000 0.752 113 L CB -0.304 41.483 42.059 -0.454 0.000 0.899 113 L HN 0.072 nan 8.230 nan 0.000 0.433 114 S N -0.760 114.853 115.700 -0.145 0.000 2.383 114 S HA -0.198 4.274 4.470 0.003 0.000 0.227 114 S C 1.934 176.501 174.600 -0.055 0.000 1.026 114 S CA 1.087 59.235 58.200 -0.087 0.000 0.981 114 S CB -0.136 63.026 63.200 -0.063 0.000 0.818 114 S HN 0.461 nan 8.310 nan 0.000 0.472 115 Q N 0.338 120.107 119.800 -0.051 0.000 2.079 115 Q HA -0.037 4.305 4.340 0.003 0.000 0.200 115 Q C 2.272 178.258 176.000 -0.023 0.000 0.974 115 Q CA 1.176 56.962 55.803 -0.029 0.000 0.840 115 Q CB -0.312 28.413 28.738 -0.020 0.000 0.898 115 Q HN 0.333 nan 8.270 nan 0.000 0.430 116 V N 1.409 121.301 119.914 -0.037 0.000 2.343 116 V HA -0.211 3.912 4.120 0.003 0.000 0.247 116 V C 1.356 177.473 176.094 0.039 0.000 1.051 116 V CA 1.116 63.416 62.300 -0.000 0.000 1.036 116 V CB -0.911 30.893 31.823 -0.032 0.000 0.654 116 V HN 0.360 nan 8.190 nan 0.000 0.451 120 C N 2.643 121.899 119.300 -0.074 0.000 2.539 120 C HA 0.173 4.635 4.460 0.003 0.000 0.271 120 C C 0.452 175.382 174.990 -0.100 0.000 1.412 120 C CA 0.027 58.950 59.018 -0.159 0.000 1.729 120 C CB -0.882 26.683 27.740 -0.292 0.000 1.739 120 C HN 0.357 nan 8.230 nan 0.000 0.570 121 R N -1.152 119.322 120.500 -0.044 0.000 3.423 121 R HA -0.171 4.171 4.340 0.003 0.000 0.271 121 R C -0.345 175.960 176.300 0.007 0.000 1.093 121 R CA 0.387 56.475 56.100 -0.019 0.000 0.730 121 R CB -2.977 27.306 30.300 -0.029 0.000 1.190 121 R HN 0.544 nan 8.270 nan 0.000 0.437 122 C N -0.073 119.245 119.300 0.029 0.000 2.536 122 C HA 0.273 4.735 4.460 0.003 0.000 0.396 122 C C 2.139 177.155 174.990 0.043 0.000 1.279 122 C CA -0.289 58.766 59.018 0.061 0.000 2.148 122 C CB 1.529 29.337 27.740 0.114 0.000 2.584 122 C HN 0.523 nan 8.230 nan 0.000 0.579 123 S N 0.630 116.354 115.700 0.039 0.000 2.501 123 S HA 0.055 4.527 4.470 0.003 0.000 0.220 123 S C 0.682 175.303 174.600 0.036 0.000 0.997 123 S CA 0.539 58.760 58.200 0.034 0.000 0.919 123 S CB 0.039 63.259 63.200 0.034 0.000 0.778 123 S HN 0.866 nan 8.310 nan 0.000 0.523 127 F N -0.159 119.483 119.950 -0.514 0.000 2.741 127 F HA 0.627 5.156 4.527 0.004 0.000 0.311 127 F C -2.167 173.431 175.800 -0.337 0.000 1.149 127 F CA -1.161 56.475 58.000 -0.608 0.000 0.930 127 F CB 0.705 39.380 39.000 -0.543 0.000 1.312 127 F HN 0.237 nan 8.300 nan 0.000 0.450 128 L N 2.423 123.605 121.223 -0.068 0.000 2.322 128 L HA 0.830 5.172 4.340 0.003 0.000 0.279 128 L C -0.454 176.435 176.870 0.032 0.000 1.036 128 L CA -0.987 53.833 54.840 -0.034 0.000 0.807 128 L CB 1.694 43.790 42.059 0.061 0.000 1.226 128 L HN 0.630 nan 8.230 nan 0.000 0.433 129 V N 1.864 121.762 119.914 -0.028 0.000 2.760 129 V HA 0.724 4.846 4.120 0.003 0.000 0.309 129 V C -0.056 175.951 176.094 -0.145 0.000 1.077 129 V CA -1.235 61.060 62.300 -0.009 0.000 0.910 129 V CB 1.816 33.677 31.823 0.062 0.000 1.008 129 V HN 0.873 nan 8.190 nan 0.000 0.424 130 A N 2.266 124.912 122.820 -0.290 0.000 2.450 130 A HA 0.419 4.741 4.320 0.003 0.000 0.255 130 A C 1.195 178.416 177.584 -0.605 0.000 1.096 130 A CA 0.288 51.928 52.037 -0.662 0.000 0.778 130 A CB 0.190 18.430 19.000 -1.267 0.000 1.031 130 A HN 1.189 nan 8.150 nan 0.000 0.494 131 E N 1.513 121.440 120.200 -0.454 0.000 2.209 131 E HA -0.249 4.103 4.350 0.003 0.000 0.196 131 E C 1.125 177.670 176.600 -0.092 0.000 0.993 131 E CA 2.079 58.374 56.400 -0.176 0.000 0.819 131 E CB -0.485 29.202 29.700 -0.023 0.000 0.745 131 E HN 0.894 nan 8.360 nan 0.000 0.477 132 W N 0.676 122.010 121.300 0.057 0.000 2.863 132 W HA 0.246 4.908 4.660 0.003 0.000 0.258 132 W C 0.455 177.010 176.519 0.060 0.000 1.298 132 W CA -0.184 57.191 57.345 0.051 0.000 1.451 132 W CB -0.774 28.712 29.460 0.043 0.000 1.107 132 W HN -0.074 nan 8.180 nan 0.000 0.641 133 N N 2.242 120.774 118.700 -0.280 0.000 2.971 133 N HA -0.069 4.673 4.740 0.003 0.000 0.294 133 N C 1.119 176.653 175.510 0.039 0.000 1.210 133 N CA -0.017 53.011 53.050 -0.037 0.000 1.157 133 N CB 0.194 38.598 38.487 -0.137 0.000 1.450 133 N HN 0.070 nan 8.380 nan 0.000 0.527 134 E N 2.195 122.452 120.200 0.095 0.000 2.153 134 E HA -0.094 4.258 4.350 0.003 0.000 0.194 134 E C -1.086 175.565 176.600 0.086 0.000 0.988 134 E CA 1.279 57.731 56.400 0.087 0.000 0.811 134 E CB -0.323 29.433 29.700 0.093 0.000 0.746 134 E HN 0.562 nan 8.360 nan 0.000 0.466 135 P HA -0.096 nan 4.420 nan 0.000 0.216 135 P C 1.376 178.713 177.300 0.062 0.000 1.153 135 P CA 1.538 64.676 63.100 0.062 0.000 0.844 135 P CB -0.059 31.668 31.700 0.045 0.000 0.787 136 S N -1.272 114.462 115.700 0.056 0.000 2.371 136 S HA -0.074 4.398 4.470 0.003 0.000 0.224 136 S C 1.867 176.612 174.600 0.243 0.000 1.029 136 S CA 0.754 58.993 58.200 0.066 0.000 0.978 136 S CB -0.995 62.255 63.200 0.083 0.000 0.833 136 S HN -0.081 nan 8.310 nan 0.000 0.466 137 I N 2.209 122.903 120.570 0.205 0.000 2.163 137 I HA -0.220 3.952 4.170 0.003 0.000 0.243 137 I C 2.186 178.437 176.117 0.222 0.000 1.085 137 I CA 1.255 62.691 61.300 0.227 0.000 1.347 137 I CB -0.500 37.573 38.000 0.123 0.000 1.044 137 I HN 0.338 nan 8.210 nan 0.000 0.408 138 N N 0.651 119.447 118.700 0.159 0.000 2.244 138 N HA -0.192 4.550 4.740 0.003 0.000 0.183 138 N C 1.783 177.371 175.510 0.129 0.000 1.016 138 N CA 1.201 54.325 53.050 0.123 0.000 0.866 138 N CB -0.519 38.020 38.487 0.087 0.000 0.980 138 N HN 0.320 nan 8.380 nan 0.000 0.430 139 F N 1.085 121.006 119.950 -0.048 0.000 2.095 139 F HA -0.242 4.287 4.527 0.004 0.000 0.298 139 F C 1.923 177.633 175.800 -0.150 0.000 1.104 139 F CA 1.453 59.355 58.000 -0.163 0.000 1.232 139 F CB -0.362 38.443 39.000 -0.326 0.000 0.987 139 F HN -0.069 nan 8.300 nan 0.000 0.475 140 Y N 0.677 121.126 120.300 0.248 0.000 2.263 140 Y HA -0.064 4.488 4.550 0.004 0.000 0.292 140 Y C 2.365 178.302 175.900 0.061 0.000 1.130 140 Y CA 1.369 59.556 58.100 0.145 0.000 1.179 140 Y CB -0.704 37.977 38.460 0.368 0.000 0.998 140 Y HN 0.022 nan 8.280 nan 0.000 0.532 141 K N -0.138 120.389 120.400 0.211 0.000 2.148 141 K HA -0.127 4.195 4.320 0.003 0.000 0.204 141 K C 2.073 178.695 176.600 0.037 0.000 1.050 141 K CA 0.931 57.286 56.287 0.114 0.000 0.942 141 K CB -0.126 32.428 32.500 0.091 0.000 0.724 141 K HN 0.234 nan 8.250 nan 0.000 0.446 142 R N 0.421 120.909 120.500 -0.020 0.000 2.193 142 R HA -0.056 4.286 4.340 0.003 0.000 0.229 142 R C 1.507 177.748 176.300 -0.099 0.000 1.110 142 R CA 0.976 57.032 56.100 -0.074 0.000 0.988 142 R CB 0.026 30.251 30.300 -0.125 0.000 0.871 142 R HN 0.065 nan 8.270 nan 0.000 0.458 143 R N -0.836 119.601 120.500 -0.106 0.000 2.388 143 R HA 0.109 4.451 4.340 0.003 0.000 0.247 143 R C 0.683 176.987 176.300 0.006 0.000 0.931 143 R CA 0.487 56.537 56.100 -0.083 0.000 1.082 143 R CB 0.935 31.153 30.300 -0.137 0.000 1.135 143 R HN 0.337 nan 8.270 nan 0.000 0.525 144 G N -0.005 108.810 108.800 0.026 0.000 2.157 144 G HA2 -0.287 3.675 3.960 0.003 0.000 0.239 144 G HA3 -0.287 3.675 3.960 0.003 0.000 0.239 144 G C 0.245 175.185 174.900 0.066 0.000 0.982 144 G CA -0.086 45.038 45.100 0.040 0.000 0.650 144 G HN 0.481 nan 8.290 nan 0.000 0.527 145 A N -0.025 122.864 122.820 0.115 0.000 2.386 145 A HA 0.804 5.126 4.320 0.003 0.000 0.248 145 A C 0.801 178.412 177.584 0.044 0.000 1.082 145 A CA 1.007 53.112 52.037 0.114 0.000 0.789 145 A CB 0.613 19.770 19.000 0.262 0.000 1.025 145 A HN 2.044 nan 8.150 nan 0.000 0.490 146 S N 0.264 115.947 115.700 -0.027 0.000 2.549 146 S HA 0.468 4.940 4.470 0.003 0.000 0.280 146 S C -1.082 173.461 174.600 -0.094 0.000 1.109 146 S CA -0.725 57.454 58.200 -0.034 0.000 0.905 146 S CB 1.732 64.919 63.200 -0.022 0.000 1.081 146 S HN 0.639 nan 8.310 nan 0.000 0.477 147 D N 2.106 122.470 120.400 -0.060 0.000 2.416 147 D HA 0.143 4.785 4.640 0.003 0.000 0.240 147 D C 0.934 177.202 176.300 -0.053 0.000 1.250 147 D CA -0.305 53.651 54.000 -0.074 0.000 0.967 147 D CB 0.048 40.830 40.800 -0.030 0.000 1.059 147 D HN 0.616 nan 8.370 nan 0.000 0.512 148 L N 2.592 123.759 121.223 -0.093 0.000 2.083 148 L HA -0.184 4.158 4.340 0.003 0.000 0.209 148 L C 2.088 179.029 176.870 0.119 0.000 1.083 148 L CA 0.729 55.565 54.840 -0.006 0.000 0.752 148 L CB -0.053 41.938 42.059 -0.112 0.000 0.899 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 S N -0.675 115.072 115.700 0.078 0.000 2.370 149 S HA -0.182 4.291 4.470 0.003 0.000 0.226 149 S C 2.006 176.661 174.600 0.092 0.000 1.033 149 S CA 1.804 60.092 58.200 0.147 0.000 1.011 149 S CB -0.051 63.199 63.200 0.084 0.000 0.852 149 S HN 0.472 nan 8.310 nan 0.000 0.457 150 S N 0.944 116.669 115.700 0.042 0.000 2.425 150 S HA 0.059 4.531 4.470 0.003 0.000 0.225 150 S C 1.740 176.344 174.600 0.006 0.000 1.024 150 S CA 0.366 58.578 58.200 0.020 0.000 0.951 150 S CB -0.118 63.090 63.200 0.013 0.000 0.796 150 S HN 0.523 nan 8.310 nan 0.000 0.498 151 E N 1.193 121.401 120.200 0.014 0.000 2.107 151 E HA -0.047 4.305 4.350 0.003 0.000 0.191 151 E C 1.389 177.983 176.600 -0.010 0.000 0.982 151 E CA 0.785 57.188 56.400 0.004 0.000 0.809 151 E CB 0.000 29.707 29.700 0.011 0.000 0.756 151 E HN 0.518 nan 8.360 nan 0.000 0.459 152 E N -0.530 119.678 120.200 0.012 0.000 2.498 152 E HA 0.119 4.471 4.350 0.003 0.000 0.203 152 E C 0.142 176.555 176.600 -0.313 0.000 1.013 152 E CA 0.103 56.458 56.400 -0.075 0.000 0.927 152 E CB 1.155 30.921 29.700 0.110 0.000 1.012 152 E HN 0.263 nan 8.360 nan 0.000 0.482 153 G N 1.862 110.545 108.800 -0.195 0.000 2.326 153 G HA2 -0.236 3.726 3.960 0.003 0.000 0.286 153 G HA3 -0.236 3.726 3.960 0.003 0.000 0.286 153 G C -0.827 173.866 174.900 -0.344 0.000 1.096 153 G CA -0.101 44.856 45.100 -0.239 0.000 1.003 153 G HN 0.150 nan 8.290 nan 0.000 0.503 154 W N -0.206 121.114 121.300 0.034 0.000 2.587 154 W HA 0.734 5.396 4.660 0.003 0.000 0.324 154 W C 0.661 177.227 176.519 0.080 0.000 1.040 154 W CA -1.193 56.186 57.345 0.056 0.000 1.222 154 W CB 1.412 30.907 29.460 0.057 0.000 1.381 154 W HN 0.197 nan 8.180 nan 0.000 0.483 155 R N 2.592 123.324 120.500 0.387 0.000 2.562 155 R HA 0.561 4.903 4.340 0.003 0.000 0.298 155 R C -1.101 175.459 176.300 0.434 0.000 0.961 155 R CA -1.404 54.913 56.100 0.361 0.000 0.881 155 R CB 2.069 32.625 30.300 0.426 0.000 1.159 155 R HN 0.375 nan 8.270 nan 0.000 0.450 156 L N 2.857 124.274 121.223 0.324 0.000 2.292 156 L HA 0.473 4.815 4.340 0.003 0.000 0.284 156 L C -1.337 175.745 176.870 0.352 0.000 1.065 156 L CA 0.216 55.231 54.840 0.292 0.000 0.806 156 L CB 0.374 42.531 42.059 0.163 0.000 1.175 156 L HN 0.397 nan 8.230 nan 0.000 0.431 157 F N 3.852 123.843 119.950 0.067 0.000 2.598 157 F HA 0.711 5.240 4.527 0.004 0.000 0.327 157 F C -0.258 175.569 175.800 0.045 0.000 1.057 157 F CA -0.635 57.397 58.000 0.055 0.000 0.957 157 F CB 1.879 40.910 39.000 0.052 0.000 1.278 157 F HN 0.528 nan 8.300 nan 0.000 0.484 158 K N 0.925 121.440 120.400 0.193 0.000 2.532 158 K HA 0.788 5.110 4.320 0.003 0.000 0.265 158 K C -1.984 174.695 176.600 0.133 0.000 0.948 158 K CA -0.706 55.662 56.287 0.134 0.000 0.842 158 K CB 2.503 35.053 32.500 0.084 0.000 1.392 158 K HN 0.594 nan 8.250 nan 0.000 0.436 159 I N 2.412 123.058 120.570 0.126 0.000 2.448 159 I HA 0.191 4.363 4.170 0.003 0.000 0.281 159 I C -0.815 175.406 176.117 0.173 0.000 1.027 159 I CA -0.886 60.505 61.300 0.151 0.000 1.111 159 I CB 1.701 39.776 38.000 0.126 0.000 1.236 159 I HN 0.631 nan 8.210 nan 0.000 0.452 160 D N 4.917 125.460 120.400 0.237 0.000 2.360 160 D HA 0.042 4.684 4.640 0.003 0.000 0.242 160 D C 1.164 177.511 176.300 0.077 0.000 1.184 160 D CA -0.093 53.990 54.000 0.138 0.000 0.930 160 D CB 1.233 42.097 40.800 0.106 0.000 1.161 160 D HN 0.421 nan 8.370 nan 0.000 0.447 161 K N 0.934 121.335 120.400 0.002 0.000 2.107 161 K HA -0.283 4.039 4.320 0.003 0.000 0.211 161 K C 1.720 178.269 176.600 -0.086 0.000 1.049 161 K CA 2.053 58.320 56.287 -0.033 0.000 0.927 161 K CB 0.015 32.487 32.500 -0.046 0.000 0.714 161 K HN 0.569 nan 8.250 nan 0.000 0.452 162 E N -0.834 119.247 120.200 -0.198 0.000 2.118 162 E HA -0.244 4.108 4.350 0.003 0.000 0.195 162 E C 1.588 177.992 176.600 -0.327 0.000 0.992 162 E CA 1.478 57.691 56.400 -0.312 0.000 0.804 162 E CB -0.408 29.017 29.700 -0.459 0.000 0.741 162 E HN 0.447 nan 8.360 nan 0.000 0.458 163 Y N 0.897 121.202 120.300 0.007 0.000 2.286 163 Y HA 0.085 4.637 4.550 0.003 0.000 0.293 163 Y C 2.264 178.170 175.900 0.009 0.000 1.124 163 Y CA 0.611 58.717 58.100 0.011 0.000 1.178 163 Y CB -0.280 38.191 38.460 0.019 0.000 1.010 163 Y HN -0.019 nan 8.280 nan 0.000 0.536 164 L N -0.851 120.447 121.223 0.125 0.000 2.083 164 L HA -0.217 4.125 4.340 0.003 0.000 0.209 164 L C 2.328 179.219 176.870 0.035 0.000 1.083 164 L CA 0.786 55.668 54.840 0.071 0.000 0.752 164 L CB -0.607 41.477 42.059 0.043 0.000 0.899 164 L HN 0.252 nan 8.230 nan 0.000 0.433 165 L N -0.045 121.183 121.223 0.007 0.000 2.017 165 L HA -0.084 4.258 4.340 0.003 0.000 0.208 165 L C 1.696 178.570 176.870 0.006 0.000 1.073 165 L CA 1.634 56.469 54.840 -0.008 0.000 0.745 165 L CB -0.536 41.503 42.059 -0.034 0.000 0.894 165 L HN 0.043 nan 8.230 nan 0.000 0.432 169 T N -0.939 113.620 114.554 0.008 0.000 3.186 169 T HA 0.277 4.629 4.350 0.003 0.000 0.257 169 T C -0.111 174.594 174.700 0.008 0.000 1.029 169 T CA -0.130 61.973 62.100 0.005 0.000 0.916 169 T CB -0.005 68.864 68.868 0.001 0.000 1.041 169 T HN 0.176 nan 8.240 nan 0.000 0.562 170 E N 2.777 122.985 120.200 0.012 0.000 2.493 170 E HA 0.177 4.529 4.350 0.003 0.000 0.255 170 E C 0.434 177.040 176.600 0.010 0.000 0.999 170 E CA 0.757 57.165 56.400 0.014 0.000 0.934 170 E CB 0.081 29.791 29.700 0.017 0.000 0.940 170 E HN 0.711 nan 8.360 nan 0.000 0.473 171 E N 0.000 120.206 120.200 0.010 0.000 2.725 171 E HA 0.000 4.352 4.350 0.003 0.000 0.291 171 E CA 0.000 56.405 56.400 0.008 0.000 0.976 171 E CB 0.000 29.705 29.700 0.008 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440