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 3f3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKIDEKLQL MNTIAKIYRG SIKEFNNRLG KLMNLSYLDF SILKATSEEP DATA SEQUENCE RSMVYLANRY FVTQSAITAA VDKLEAKGLV RRIRDSKDRR IVIVEITPKG DATA SEQUENCE RQVLLEANEV LRNLVNEMLS DVENVEELLE GLNKILSRIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 Q N 1.142 120.940 119.800 -0.002 0.000 2.225 2 Q HA 0.370 4.710 4.340 -0.001 0.000 0.177 2 Q C 0.459 176.458 176.000 -0.002 0.000 1.073 2 Q CA -0.414 55.388 55.803 -0.002 0.000 1.134 2 Q CB 0.748 29.485 28.738 -0.001 0.000 1.210 2 Q HN 0.534 nan 8.270 nan 0.000 0.599 3 K N 0.402 120.801 120.400 -0.002 0.000 2.155 3 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 3 K C 2.096 178.695 176.600 -0.002 0.000 1.052 3 K CA 1.177 57.463 56.287 -0.002 0.000 0.948 3 K CB -0.419 32.080 32.500 -0.001 0.000 0.728 3 K HN 0.562 nan 8.250 nan 0.000 0.448 4 I N -0.217 120.352 120.570 -0.002 0.000 2.423 4 I HA -0.231 3.939 4.170 -0.001 0.000 0.254 4 I C 1.088 177.203 176.117 -0.003 0.000 1.151 4 I CA 1.677 62.976 61.300 -0.002 0.000 1.421 4 I CB -0.190 37.809 38.000 -0.002 0.000 1.079 4 I HN -0.053 nan 8.210 nan 0.000 0.431 5 D N 0.975 121.374 120.400 -0.003 0.000 2.327 5 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 5 D C 1.985 178.282 176.300 -0.004 0.000 0.989 5 D CA 0.569 54.567 54.000 -0.003 0.000 0.873 5 D CB 0.006 40.804 40.800 -0.003 0.000 0.955 5 D HN 0.571 nan 8.370 nan 0.000 0.515 6 E N 1.327 121.525 120.200 -0.004 0.000 2.085 6 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 6 E C 1.845 178.442 176.600 -0.005 0.000 0.994 6 E CA 0.888 57.286 56.400 -0.004 0.000 0.801 6 E CB 0.072 29.770 29.700 -0.003 0.000 0.743 6 E HN 0.239 nan 8.360 nan 0.000 0.453 7 K N 0.444 120.840 120.400 -0.005 0.000 2.097 7 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 7 K C 2.195 178.789 176.600 -0.009 0.000 1.050 7 K CA 0.725 57.008 56.287 -0.007 0.000 0.938 7 K CB -0.140 32.356 32.500 -0.007 0.000 0.718 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 L N 1.507 122.725 121.223 -0.008 0.000 2.093 8 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 8 L C 2.292 179.157 176.870 -0.009 0.000 1.085 8 L CA 1.771 56.606 54.840 -0.009 0.000 0.755 8 L CB -0.484 41.570 42.059 -0.007 0.000 0.904 8 L HN 0.066 nan 8.230 nan 0.000 0.435 9 Q N -0.744 119.052 119.800 -0.007 0.000 2.167 9 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 9 Q C 2.078 178.074 176.000 -0.007 0.000 0.970 9 Q CA 1.712 57.511 55.803 -0.006 0.000 0.855 9 Q CB -0.552 28.183 28.738 -0.005 0.000 0.911 9 Q HN 0.513 nan 8.270 nan 0.000 0.438 10 L N -0.628 120.590 121.223 -0.008 0.000 2.012 10 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 10 L C 1.883 178.746 176.870 -0.011 0.000 1.073 10 L CA 1.726 56.561 54.840 -0.008 0.000 0.748 10 L CB -0.417 41.637 42.059 -0.009 0.000 0.891 10 L HN 0.278 nan 8.230 nan 0.000 0.431 11 M N -0.910 118.681 119.600 -0.015 0.000 2.175 11 M HA -0.122 4.358 4.480 -0.001 0.000 0.264 11 M C 1.995 178.286 176.300 -0.014 0.000 1.063 11 M CA 1.115 56.404 55.300 -0.020 0.000 1.119 11 M CB -1.573 31.012 32.600 -0.024 0.000 1.377 11 M HN 0.320 nan 8.290 nan 0.000 0.415 12 N N 0.319 119.013 118.700 -0.010 0.000 2.166 12 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 12 N C 1.688 177.196 175.510 -0.004 0.000 1.019 12 N CA 1.735 54.781 53.050 -0.006 0.000 0.856 12 N CB -0.540 37.944 38.487 -0.006 0.000 0.993 12 N HN 0.366 nan 8.380 nan 0.000 0.426 13 T N 1.654 116.205 114.554 -0.005 0.000 2.812 13 T HA 0.085 4.435 4.350 -0.001 0.000 0.264 13 T C 2.120 176.821 174.700 0.000 0.000 1.042 13 T CA 0.420 62.518 62.100 -0.004 0.000 1.140 13 T CB -0.072 68.793 68.868 -0.005 0.000 0.870 13 T HN 0.165 nan 8.240 nan 0.000 0.445 14 I N 1.428 121.998 120.570 0.000 0.000 2.264 14 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 14 I C 2.895 179.029 176.117 0.029 0.000 1.111 14 I CA 1.013 62.318 61.300 0.008 0.000 1.382 14 I CB -0.448 37.547 38.000 -0.009 0.000 1.060 14 I HN 0.206 nan 8.210 nan 0.000 0.418 15 A N 0.928 123.760 122.820 0.019 0.000 1.908 15 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 15 A C 2.317 179.940 177.584 0.065 0.000 1.181 15 A CA 1.704 53.766 52.037 0.041 0.000 0.627 15 A CB -0.424 18.587 19.000 0.017 0.000 0.818 15 A HN 0.338 nan 8.150 nan 0.000 0.445 16 K N -0.497 119.918 120.400 0.025 0.000 2.057 16 K HA 0.000 4.320 4.320 -0.001 0.000 0.206 16 K C 1.826 178.414 176.600 -0.020 0.000 1.050 16 K CA 1.380 57.668 56.287 0.002 0.000 0.935 16 K CB -0.363 32.129 32.500 -0.012 0.000 0.715 16 K HN 0.530 nan 8.250 nan 0.000 0.439 17 I N 0.294 120.857 120.570 -0.012 0.000 2.208 17 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 17 I C 2.445 178.515 176.117 -0.079 0.000 1.097 17 I CA 1.376 62.648 61.300 -0.047 0.000 1.363 17 I CB -0.351 37.638 38.000 -0.019 0.000 1.051 17 I HN 0.148 nan 8.210 nan 0.000 0.413 18 Y N 2.029 122.264 120.300 -0.108 0.000 2.114 18 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 18 Y C 2.756 178.569 175.900 -0.144 0.000 1.143 18 Y CA 1.556 59.584 58.100 -0.121 0.000 1.135 18 Y CB -0.334 38.093 38.460 -0.055 0.000 0.980 18 Y HN -0.061 nan 8.280 nan 0.000 0.499 19 R N -0.306 120.121 120.500 -0.121 0.000 2.091 19 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 19 R C 2.567 178.701 176.300 -0.277 0.000 1.136 19 R CA 1.373 57.357 56.100 -0.194 0.000 0.959 19 R CB -1.007 29.276 30.300 -0.027 0.000 0.856 19 R HN 0.549 nan 8.270 nan 0.000 0.437 20 G N 0.397 109.059 108.800 -0.230 0.000 2.394 20 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.214 20 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.214 20 G C 1.540 176.223 174.900 -0.360 0.000 1.176 20 G CA 0.891 45.851 45.100 -0.233 0.000 0.786 20 G HN 0.456 nan 8.290 nan 0.000 0.533 21 S N 0.410 115.809 115.700 -0.501 0.000 2.383 21 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 21 S C 2.374 176.293 174.600 -1.135 0.000 1.026 21 S CA 0.986 58.672 58.200 -0.857 0.000 0.981 21 S CB -0.336 62.278 63.200 -0.977 0.000 0.818 21 S HN 0.332 nan 8.310 nan 0.000 0.472 22 I N 1.441 121.448 120.570 -0.939 0.000 2.286 22 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 22 I C 2.616 178.500 176.117 -0.388 0.000 1.115 22 I CA 1.575 62.436 61.300 -0.733 0.000 1.392 22 I CB -0.228 37.263 38.000 -0.847 0.000 1.065 22 I HN 0.353 nan 8.210 nan 0.000 0.418 23 K N 0.765 120.960 120.400 -0.342 0.000 2.057 23 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 23 K C 1.903 178.421 176.600 -0.136 0.000 1.049 23 K CA 1.597 57.773 56.287 -0.185 0.000 0.931 23 K CB -0.071 32.334 32.500 -0.158 0.000 0.714 23 K HN 0.430 nan 8.250 nan 0.000 0.440 24 E N -0.240 119.848 120.200 -0.187 0.000 2.072 24 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 24 E C 2.048 178.692 176.600 0.072 0.000 0.985 24 E CA 0.861 57.215 56.400 -0.077 0.000 0.801 24 E CB -0.110 29.528 29.700 -0.103 0.000 0.750 24 E HN 0.263 nan 8.360 nan 0.000 0.452 25 F N 2.034 121.854 119.950 -0.216 0.000 2.075 25 F HA -0.152 4.375 4.527 -0.001 0.000 0.297 25 F C 2.180 177.907 175.800 -0.122 0.000 1.113 25 F CA 0.892 58.752 58.000 -0.233 0.000 1.218 25 F CB -1.117 37.605 39.000 -0.464 0.000 0.984 25 F HN 0.004 nan 8.300 nan 0.000 0.472 26 N N 0.332 119.099 118.700 0.113 0.000 2.166 26 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 26 N C 1.795 177.332 175.510 0.045 0.000 1.019 26 N CA 0.909 54.008 53.050 0.082 0.000 0.856 26 N CB -0.799 37.722 38.487 0.057 0.000 0.993 26 N HN 0.424 nan 8.380 nan 0.000 0.426 27 N N 0.956 119.669 118.700 0.023 0.000 2.080 27 N HA -0.148 4.592 4.740 -0.001 0.000 0.189 27 N C 1.813 177.330 175.510 0.012 0.000 1.036 27 N CA 0.886 53.942 53.050 0.010 0.000 0.846 27 N CB 0.141 38.624 38.487 -0.005 0.000 1.015 27 N HN 0.012 nan 8.380 nan 0.000 0.423 28 R N 0.956 121.466 120.500 0.017 0.000 2.070 28 R HA 0.045 4.384 4.340 -0.001 0.000 0.232 28 R C 2.465 178.762 176.300 -0.006 0.000 1.138 28 R CA 1.212 57.313 56.100 0.001 0.000 0.936 28 R CB -0.688 29.609 30.300 -0.005 0.000 0.839 28 R HN 0.269 nan 8.270 nan 0.000 0.429 29 L N -0.868 120.354 121.223 -0.003 0.000 2.083 29 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 29 L C 2.373 179.254 176.870 0.019 0.000 1.083 29 L CA 1.396 56.237 54.840 0.002 0.000 0.752 29 L CB -0.790 41.281 42.059 0.020 0.000 0.899 29 L HN 0.484 nan 8.230 nan 0.000 0.433 30 G N 0.116 108.932 108.800 0.027 0.000 2.404 30 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 30 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 30 G C 1.697 176.606 174.900 0.016 0.000 1.174 30 G CA 0.477 45.593 45.100 0.026 0.000 0.780 30 G HN 0.292 nan 8.290 nan 0.000 0.537 31 K N -0.230 120.176 120.400 0.010 0.000 2.155 31 K HA 0.187 4.507 4.320 -0.001 0.000 0.203 31 K C 2.421 179.023 176.600 0.003 0.000 1.052 31 K CA 0.504 56.794 56.287 0.005 0.000 0.948 31 K CB -0.131 32.370 32.500 0.002 0.000 0.728 31 K HN 0.260 nan 8.250 nan 0.000 0.448 32 L N -0.410 120.813 121.223 0.000 0.000 2.249 32 L HA 0.071 4.410 4.340 -0.001 0.000 0.207 32 L C 1.904 178.775 176.870 0.002 0.000 1.090 32 L CA 0.806 55.645 54.840 -0.002 0.000 0.802 32 L CB 0.083 42.136 42.059 -0.010 0.000 0.947 32 L HN 0.156 nan 8.230 nan 0.000 0.453 33 M N -1.662 117.942 119.600 0.006 0.000 2.268 33 M HA 0.197 4.677 4.480 -0.001 0.000 0.355 33 M C 0.071 176.382 176.300 0.018 0.000 0.938 33 M CA -0.096 55.211 55.300 0.012 0.000 1.025 33 M CB 0.667 33.275 32.600 0.014 0.000 1.773 33 M HN 0.072 nan 8.290 nan 0.000 0.613 34 N N 2.018 120.729 118.700 0.018 0.000 2.735 34 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 34 N C -1.560 173.967 175.510 0.030 0.000 1.083 34 N CA 0.702 53.765 53.050 0.022 0.000 0.703 34 N CB -0.980 37.517 38.487 0.017 0.000 1.005 34 N HN 0.457 nan 8.380 nan 0.000 0.550 35 L N -0.649 120.597 121.223 0.038 0.000 2.309 35 L HA 0.659 4.998 4.340 -0.001 0.000 0.261 35 L C 0.660 177.573 176.870 0.072 0.000 1.021 35 L CA -0.699 54.173 54.840 0.053 0.000 0.823 35 L CB 1.973 44.069 42.059 0.062 0.000 1.366 35 L HN 0.283 nan 8.230 nan 0.000 0.423 36 S N -1.072 114.683 115.700 0.092 0.000 2.739 36 S HA 0.290 4.759 4.470 -0.001 0.000 0.306 36 S C 0.518 175.243 174.600 0.209 0.000 1.115 36 S CA -0.485 57.794 58.200 0.132 0.000 0.985 36 S CB 1.151 64.419 63.200 0.113 0.000 1.133 36 S HN 0.575 nan 8.310 nan 0.000 0.541 37 Y N 0.630 120.993 120.300 0.106 0.000 2.242 37 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 37 Y C 1.869 177.862 175.900 0.154 0.000 1.137 37 Y CA 1.447 59.642 58.100 0.158 0.000 1.181 37 Y CB -0.546 38.051 38.460 0.229 0.000 0.989 37 Y HN 0.645 nan 8.280 nan 0.000 0.527 38 L N 0.389 121.652 121.223 0.065 0.000 2.093 38 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 38 L C 1.812 178.591 176.870 -0.152 0.000 1.085 38 L CA 2.001 56.766 54.840 -0.125 0.000 0.755 38 L CB -0.908 41.141 42.059 -0.016 0.000 0.904 38 L HN 0.091 nan 8.230 nan 0.000 0.435 39 D N -0.821 119.564 120.400 -0.024 0.000 2.104 39 D HA -0.259 4.381 4.640 -0.001 0.000 0.194 39 D C 2.001 178.274 176.300 -0.046 0.000 0.994 39 D CA 1.669 55.657 54.000 -0.020 0.000 0.830 39 D CB -0.366 40.457 40.800 0.039 0.000 0.959 39 D HN 0.434 nan 8.370 nan 0.000 0.452 40 F N 1.823 121.695 119.950 -0.129 0.000 2.095 40 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 40 F C 2.332 177.992 175.800 -0.233 0.000 1.104 40 F CA 1.435 59.352 58.000 -0.138 0.000 1.232 40 F CB -0.377 38.569 39.000 -0.090 0.000 0.987 40 F HN -0.179 nan 8.300 nan 0.000 0.475 41 S N 1.206 116.489 115.700 -0.694 0.000 2.370 41 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 41 S C 2.147 176.304 174.600 -0.738 0.000 1.033 41 S CA 1.726 59.318 58.200 -1.014 0.000 1.011 41 S CB -0.590 61.730 63.200 -1.467 0.000 0.852 41 S HN 0.461 nan 8.310 nan 0.000 0.457 42 I N 1.292 121.568 120.570 -0.490 0.000 2.226 42 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 42 I C 2.072 178.093 176.117 -0.160 0.000 1.100 42 I CA 1.075 62.246 61.300 -0.214 0.000 1.374 42 I CB -0.391 37.535 38.000 -0.125 0.000 1.057 42 I HN 0.234 nan 8.210 nan 0.000 0.413 43 L N 0.592 121.691 121.223 -0.207 0.000 2.046 43 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 43 L C 2.659 179.417 176.870 -0.187 0.000 1.077 43 L CA 1.469 56.217 54.840 -0.154 0.000 0.747 43 L CB -0.607 41.384 42.059 -0.114 0.000 0.896 43 L HN 0.245 nan 8.230 nan 0.000 0.432 44 K N 0.450 120.636 120.400 -0.357 0.000 2.026 44 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 44 K C 2.158 178.697 176.600 -0.101 0.000 1.048 44 K CA 1.487 57.599 56.287 -0.291 0.000 0.929 44 K CB -0.118 32.071 32.500 -0.519 0.000 0.713 44 K HN 0.250 nan 8.250 nan 0.000 0.439 45 A N 0.742 123.551 122.820 -0.018 0.000 1.902 45 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 45 A C 2.182 179.784 177.584 0.031 0.000 1.181 45 A CA 2.380 54.483 52.037 0.110 0.000 0.623 45 A CB -1.167 18.028 19.000 0.325 0.000 0.818 45 A HN 0.665 nan 8.150 nan 0.000 0.443 46 T N -1.776 112.777 114.554 -0.002 0.000 2.995 46 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 46 T C 1.927 176.604 174.700 -0.038 0.000 1.091 46 T CA 1.582 63.665 62.100 -0.029 0.000 1.128 46 T CB -0.660 68.193 68.868 -0.025 0.000 0.891 46 T HN 0.680 nan 8.240 nan 0.000 0.492 47 S N 1.588 117.265 115.700 -0.039 0.000 2.447 47 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 47 S C 1.829 176.412 174.600 -0.028 0.000 1.006 47 S CA 0.830 59.010 58.200 -0.033 0.000 0.957 47 S CB -0.440 62.740 63.200 -0.034 0.000 0.773 47 S HN 0.696 nan 8.310 nan 0.000 0.507 48 E N 1.452 121.634 120.200 -0.029 0.000 2.072 48 E HA 0.045 4.395 4.350 -0.001 0.000 0.190 48 E C 0.735 177.307 176.600 -0.047 0.000 0.982 48 E CA 1.134 57.517 56.400 -0.028 0.000 0.803 48 E CB 0.044 29.733 29.700 -0.018 0.000 0.755 48 E HN 0.938 nan 8.360 nan 0.000 0.453 49 E N -1.063 119.096 120.200 -0.069 0.000 2.389 49 E HA 0.219 4.568 4.350 -0.001 0.000 0.281 49 E C -3.069 173.467 176.600 -0.107 0.000 1.111 49 E CA -1.816 54.533 56.400 -0.085 0.000 0.869 49 E CB 0.923 30.561 29.700 -0.103 0.000 1.259 49 E HN -0.273 nan 8.360 nan 0.000 0.434 50 P HA 0.072 nan 4.420 nan 0.000 0.265 50 P C -1.062 176.150 177.300 -0.147 0.000 1.193 50 P CA -0.082 62.964 63.100 -0.091 0.000 0.765 50 P CB 0.420 32.079 31.700 -0.068 0.000 0.823 51 R N 1.397 121.822 120.500 -0.125 0.000 2.686 51 R HA 0.436 4.775 4.340 -0.001 0.000 0.286 51 R C 0.137 176.412 176.300 -0.041 0.000 0.969 51 R CA -0.755 55.241 56.100 -0.174 0.000 0.898 51 R CB 1.503 31.727 30.300 -0.127 0.000 1.183 51 R HN 0.516 nan 8.270 nan 0.000 0.456 52 S N 1.616 117.309 115.700 -0.011 0.000 2.614 52 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 52 S C 1.475 176.130 174.600 0.092 0.000 1.303 52 S CA -0.589 57.635 58.200 0.040 0.000 1.000 52 S CB 0.657 63.882 63.200 0.042 0.000 0.935 52 S HN 0.474 nan 8.310 nan 0.000 0.551 53 M N 1.200 120.835 119.600 0.059 0.000 2.159 53 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 53 M C 2.161 178.495 176.300 0.058 0.000 1.063 53 M CA 1.086 56.421 55.300 0.058 0.000 1.110 53 M CB -1.621 30.999 32.600 0.033 0.000 1.374 53 M HN 0.650 nan 8.290 nan 0.000 0.411 54 V N -0.598 119.345 119.914 0.049 0.000 2.358 54 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 54 V C 2.284 178.387 176.094 0.015 0.000 1.047 54 V CA 1.681 63.992 62.300 0.019 0.000 1.035 54 V CB -1.060 30.771 31.823 0.012 0.000 0.658 54 V HN 0.362 nan 8.190 nan 0.000 0.452 55 Y N 0.546 120.816 120.300 -0.049 0.000 2.165 55 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 55 Y C 2.198 178.055 175.900 -0.072 0.000 1.155 55 Y CA 1.771 59.831 58.100 -0.068 0.000 1.164 55 Y CB -0.194 38.235 38.460 -0.051 0.000 0.978 55 Y HN 0.150 nan 8.280 nan 0.000 0.513 56 L N -0.318 120.994 121.223 0.148 0.000 2.017 56 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 56 L C 2.842 179.734 176.870 0.036 0.000 1.073 56 L CA 1.189 56.113 54.840 0.140 0.000 0.745 56 L CB -1.059 41.127 42.059 0.211 0.000 0.894 56 L HN 0.328 nan 8.230 nan 0.000 0.432 57 A N -0.152 122.666 122.820 -0.004 0.000 1.902 57 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 57 A C 2.166 179.642 177.584 -0.179 0.000 1.181 57 A CA 1.901 53.917 52.037 -0.035 0.000 0.623 57 A CB -0.675 18.305 19.000 -0.034 0.000 0.818 57 A HN 0.451 nan 8.150 nan 0.000 0.443 58 N N -0.578 117.949 118.700 -0.289 0.000 2.084 58 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 58 N C 2.031 177.143 175.510 -0.663 0.000 1.030 58 N CA 1.528 54.294 53.050 -0.474 0.000 0.849 58 N CB -0.247 37.994 38.487 -0.409 0.000 1.012 58 N HN 0.617 nan 8.380 nan 0.000 0.423 59 R N -0.484 119.613 120.500 -0.672 0.000 2.092 59 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 59 R C 0.963 176.874 176.300 -0.649 0.000 1.119 59 R CA 1.248 56.881 56.100 -0.777 0.000 0.970 59 R CB -0.063 29.588 30.300 -1.082 0.000 0.864 59 R HN 0.300 nan 8.270 nan 0.000 0.440 60 Y N -1.030 119.232 120.300 -0.063 0.000 2.485 60 Y HA 0.221 4.770 4.550 -0.001 0.000 0.260 60 Y C -0.502 175.552 175.900 0.257 0.000 1.173 60 Y CA -0.571 57.596 58.100 0.111 0.000 1.252 60 Y CB 0.425 38.900 38.460 0.025 0.000 1.123 60 Y HN -0.099 nan 8.280 nan 0.000 0.524 61 F N -0.269 119.676 119.950 -0.008 0.000 3.027 61 F HA -0.211 4.316 4.527 -0.000 0.000 0.276 61 F C 0.041 175.851 175.800 0.017 0.000 0.967 61 F CA 0.060 58.052 58.000 -0.014 0.000 0.929 61 F CB -1.978 37.003 39.000 -0.032 0.000 0.873 61 F HN -0.089 nan 8.300 nan 0.000 0.787 62 V N -3.128 116.864 119.914 0.130 0.000 3.074 62 V HA 0.907 5.026 4.120 -0.001 0.000 0.314 62 V C 0.476 176.600 176.094 0.050 0.000 1.117 62 V CA -0.489 61.873 62.300 0.105 0.000 1.014 62 V CB 1.668 33.562 31.823 0.118 0.000 1.057 62 V HN 0.322 nan 8.190 nan 0.000 0.438 63 T N -0.829 113.752 114.554 0.045 0.000 2.860 63 T HA 0.209 4.559 4.350 -0.001 0.000 0.299 63 T C 0.818 175.531 174.700 0.022 0.000 1.045 63 T CA 0.296 62.411 62.100 0.025 0.000 1.071 63 T CB 0.821 69.705 68.868 0.027 0.000 0.985 63 T HN 0.803 nan 8.240 nan 0.000 0.537 64 Q N 0.497 120.303 119.800 0.011 0.000 2.226 64 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 64 Q C 2.638 178.649 176.000 0.019 0.000 0.975 64 Q CA 1.503 57.314 55.803 0.013 0.000 0.866 64 Q CB -0.192 28.550 28.738 0.006 0.000 0.915 64 Q HN 0.971 nan 8.270 nan 0.000 0.440 65 S N 0.149 115.861 115.700 0.020 0.000 2.368 65 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 65 S C 2.122 176.738 174.600 0.027 0.000 1.029 65 S CA 0.847 59.060 58.200 0.021 0.000 0.988 65 S CB -0.250 62.962 63.200 0.020 0.000 0.838 65 S HN 0.373 nan 8.310 nan 0.000 0.462 66 A N 2.217 125.057 122.820 0.034 0.000 1.898 66 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 66 A C 2.253 179.860 177.584 0.037 0.000 1.181 66 A CA 1.389 53.450 52.037 0.041 0.000 0.620 66 A CB -0.694 18.339 19.000 0.055 0.000 0.819 66 A HN 0.501 nan 8.150 nan 0.000 0.442 67 I N 0.259 120.851 120.570 0.037 0.000 2.179 67 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 67 I C 2.528 178.660 176.117 0.026 0.000 1.088 67 I CA 2.056 63.377 61.300 0.035 0.000 1.357 67 I CB -1.932 36.095 38.000 0.044 0.000 1.051 67 I HN 0.259 nan 8.210 nan 0.000 0.409 68 T N 1.440 116.009 114.554 0.024 0.000 2.720 68 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 68 T C 2.057 176.768 174.700 0.018 0.000 1.037 68 T CA 1.610 63.721 62.100 0.019 0.000 1.144 68 T CB -0.340 68.538 68.868 0.017 0.000 0.864 68 T HN 0.456 nan 8.240 nan 0.000 0.444 69 A N 1.451 124.283 122.820 0.021 0.000 1.902 69 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 69 A C 2.658 180.254 177.584 0.020 0.000 1.181 69 A CA 1.876 53.925 52.037 0.021 0.000 0.623 69 A CB -1.141 17.874 19.000 0.025 0.000 0.818 69 A HN 0.513 nan 8.150 nan 0.000 0.443 70 A N -0.597 122.235 122.820 0.020 0.000 1.877 70 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 70 A C 2.214 179.804 177.584 0.010 0.000 1.186 70 A CA 1.795 53.841 52.037 0.015 0.000 0.620 70 A CB -0.990 18.015 19.000 0.009 0.000 0.822 70 A HN 0.419 nan 8.150 nan 0.000 0.443 71 V N 0.788 120.708 119.914 0.010 0.000 2.407 71 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 71 V C 2.117 178.216 176.094 0.008 0.000 1.055 71 V CA 2.190 64.494 62.300 0.007 0.000 1.049 71 V CB -0.864 30.965 31.823 0.011 0.000 0.662 71 V HN 0.496 nan 8.190 nan 0.000 0.455 72 D N 0.081 120.487 120.400 0.010 0.000 2.104 72 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 72 D C 2.239 178.544 176.300 0.010 0.000 0.994 72 D CA 1.461 55.467 54.000 0.010 0.000 0.830 72 D CB -0.115 40.691 40.800 0.011 0.000 0.959 72 D HN 0.393 nan 8.370 nan 0.000 0.452 73 K N 0.013 120.420 120.400 0.011 0.000 2.062 73 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 73 K C 2.351 178.957 176.600 0.010 0.000 1.051 73 K CA 0.328 56.622 56.287 0.012 0.000 0.941 73 K CB -0.061 32.449 32.500 0.015 0.000 0.719 73 K HN 0.059 nan 8.250 nan 0.000 0.440 74 L N 0.634 121.862 121.223 0.008 0.000 2.042 74 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 74 L C 2.508 179.380 176.870 0.004 0.000 1.076 74 L CA 1.464 56.307 54.840 0.005 0.000 0.749 74 L CB -0.341 41.718 42.059 -0.001 0.000 0.893 74 L HN 0.319 nan 8.230 nan 0.000 0.432 75 E N 0.210 120.412 120.200 0.003 0.000 2.106 75 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 75 E C 2.206 178.808 176.600 0.004 0.000 0.984 75 E CA 1.002 57.404 56.400 0.003 0.000 0.806 75 E CB 0.020 29.721 29.700 0.003 0.000 0.750 75 E HN 0.436 nan 8.360 nan 0.000 0.458 76 A N 1.104 123.927 122.820 0.005 0.000 1.972 76 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 76 A C 1.870 179.457 177.584 0.006 0.000 1.169 76 A CA 1.415 53.455 52.037 0.006 0.000 0.635 76 A CB -0.251 18.753 19.000 0.007 0.000 0.810 76 A HN 0.144 nan 8.150 nan 0.000 0.446 77 K N -1.308 119.096 120.400 0.006 0.000 2.487 77 K HA 0.226 4.545 4.320 -0.001 0.000 0.192 77 K C 0.988 177.591 176.600 0.005 0.000 1.027 77 K CA 0.430 56.721 56.287 0.007 0.000 1.054 77 K CB -0.052 32.453 32.500 0.009 0.000 0.824 77 K HN 0.626 nan 8.250 nan 0.000 0.510 78 G N 1.544 110.347 108.800 0.004 0.000 2.160 78 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.251 78 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.251 78 G C 0.577 175.477 174.900 0.001 0.000 1.008 78 G CA 0.134 45.235 45.100 0.002 0.000 0.724 78 G HN 0.269 nan 8.290 nan 0.000 0.514 79 L N -1.014 120.210 121.223 0.001 0.000 2.354 79 L HA 0.366 4.706 4.340 -0.001 0.000 0.212 79 L C 1.455 178.323 176.870 -0.005 0.000 1.091 79 L CA 1.126 55.966 54.840 -0.000 0.000 0.828 79 L CB -0.080 41.981 42.059 0.002 0.000 0.973 79 L HN 0.533 nan 8.230 nan 0.000 0.461 80 V N -1.921 117.990 119.914 -0.005 0.000 3.202 80 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 80 V C -1.175 174.916 176.094 -0.005 0.000 1.283 80 V CA -1.047 61.248 62.300 -0.007 0.000 1.065 80 V CB 2.188 34.005 31.823 -0.009 0.000 1.079 80 V HN 0.358 nan 8.190 nan 0.000 0.448 81 R N 0.424 120.920 120.500 -0.006 0.000 2.707 81 R HA 0.736 5.075 4.340 -0.001 0.000 0.272 81 R C -1.241 175.057 176.300 -0.005 0.000 1.011 81 R CA -1.011 55.086 56.100 -0.005 0.000 0.893 81 R CB 2.201 32.497 30.300 -0.005 0.000 1.233 81 R HN 0.769 nan 8.270 nan 0.000 0.464 82 R N 2.013 122.512 120.500 -0.003 0.000 2.346 82 R HA 0.552 4.891 4.340 -0.001 0.000 0.311 82 R C -0.240 176.058 176.300 -0.004 0.000 0.983 82 R CA -0.578 55.520 56.100 -0.003 0.000 0.880 82 R CB 1.299 31.600 30.300 0.001 0.000 1.100 82 R HN 0.675 nan 8.270 nan 0.000 0.453 83 I N -1.524 119.042 120.570 -0.007 0.000 3.074 83 I HA 0.583 4.753 4.170 -0.001 0.000 0.310 83 I C -0.629 175.483 176.117 -0.008 0.000 1.153 83 I CA -1.542 59.754 61.300 -0.008 0.000 0.993 83 I CB 2.228 40.221 38.000 -0.011 0.000 1.237 83 I HN 0.352 nan 8.210 nan 0.000 0.443 84 R N 1.193 121.688 120.500 -0.008 0.000 2.459 84 R HA 0.241 4.581 4.340 -0.001 0.000 0.281 84 R C -0.621 175.672 176.300 -0.011 0.000 1.050 84 R CA -0.719 55.376 56.100 -0.008 0.000 1.055 84 R CB 0.603 30.899 30.300 -0.006 0.000 1.045 84 R HN 0.576 nan 8.270 nan 0.000 0.495 85 D N 1.010 121.403 120.400 -0.012 0.000 2.401 85 D HA -0.057 4.583 4.640 -0.001 0.000 0.254 85 D C 0.716 177.008 176.300 -0.014 0.000 1.192 85 D CA 0.249 54.239 54.000 -0.015 0.000 0.885 85 D CB 0.943 41.734 40.800 -0.015 0.000 1.147 85 D HN 0.578 nan 8.370 nan 0.000 0.478 86 S N 3.145 118.836 115.700 -0.015 0.000 2.595 86 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 86 S C 1.023 175.616 174.600 -0.012 0.000 0.974 86 S CA 0.621 58.813 58.200 -0.013 0.000 0.942 86 S CB 0.057 63.248 63.200 -0.014 0.000 0.766 86 S HN 0.526 nan 8.310 nan 0.000 0.536 87 K N 0.335 120.727 120.400 -0.013 0.000 2.438 87 K HA 0.240 4.560 4.320 -0.001 0.000 0.206 87 K C -0.706 175.888 176.600 -0.010 0.000 1.081 87 K CA 0.206 56.486 56.287 -0.012 0.000 1.053 87 K CB 0.637 33.129 32.500 -0.013 0.000 0.908 87 K HN 0.280 nan 8.250 nan 0.000 0.556 88 D N 0.519 120.913 120.400 -0.010 0.000 2.686 88 D HA 0.064 4.704 4.640 -0.001 0.000 0.229 88 D C -0.019 176.276 176.300 -0.007 0.000 1.391 88 D CA -0.152 53.844 54.000 -0.008 0.000 0.948 88 D CB 0.201 40.997 40.800 -0.008 0.000 1.513 88 D HN -0.131 nan 8.370 nan 0.000 0.522 89 R N 0.723 121.219 120.500 -0.007 0.000 2.397 89 R HA -0.097 4.243 4.340 -0.001 0.000 0.213 89 R C 1.551 177.848 176.300 -0.004 0.000 1.102 89 R CA 0.566 56.663 56.100 -0.006 0.000 1.040 89 R CB 0.121 30.418 30.300 -0.005 0.000 0.844 89 R HN 0.104 nan 8.270 nan 0.000 0.478 90 R N 0.686 121.184 120.500 -0.004 0.000 2.240 90 R HA 0.059 4.399 4.340 -0.001 0.000 0.203 90 R C 0.145 176.444 176.300 -0.002 0.000 1.011 90 R CA 0.711 56.809 56.100 -0.003 0.000 1.007 90 R CB 0.392 30.691 30.300 -0.003 0.000 0.911 90 R HN -0.059 nan 8.270 nan 0.000 0.468 91 I N 1.527 122.095 120.570 -0.003 0.000 2.359 91 I HA 0.218 4.387 4.170 -0.001 0.000 0.294 91 I C -0.279 175.837 176.117 -0.002 0.000 0.987 91 I CA -1.152 60.147 61.300 -0.001 0.000 1.225 91 I CB 1.595 39.593 38.000 -0.003 0.000 1.366 91 I HN -0.261 nan 8.210 nan 0.000 0.466 92 V N 6.805 126.720 119.914 0.002 0.000 2.461 92 V HA 0.319 4.438 4.120 -0.001 0.000 0.275 92 V C 0.395 176.490 176.094 0.001 0.000 1.047 92 V CA -0.365 61.937 62.300 0.002 0.000 0.955 92 V CB 1.373 33.200 31.823 0.006 0.000 0.988 92 V HN 0.359 nan 8.190 nan 0.000 0.471 93 I N 5.354 125.921 120.570 -0.005 0.000 2.493 93 I HA 0.446 4.616 4.170 -0.001 0.000 0.298 93 I C -0.114 175.997 176.117 -0.010 0.000 0.998 93 I CA -0.663 60.630 61.300 -0.012 0.000 1.137 93 I CB 1.993 39.978 38.000 -0.024 0.000 1.310 93 I HN 0.232 nan 8.210 nan 0.000 0.445 94 V N 5.331 125.239 119.914 -0.010 0.000 2.370 94 V HA 0.353 4.472 4.120 -0.001 0.000 0.283 94 V C 0.124 176.207 176.094 -0.019 0.000 1.023 94 V CA -0.644 61.652 62.300 -0.007 0.000 0.857 94 V CB 1.601 33.428 31.823 0.007 0.000 0.985 94 V HN 0.755 nan 8.190 nan 0.000 0.443 95 E N 3.977 124.166 120.200 -0.018 0.000 2.199 95 E HA 0.513 4.862 4.350 -0.001 0.000 0.269 95 E C -1.001 175.588 176.600 -0.019 0.000 0.899 95 E CA -0.913 55.473 56.400 -0.023 0.000 0.772 95 E CB 2.157 31.844 29.700 -0.022 0.000 1.155 95 E HN 0.595 nan 8.360 nan 0.000 0.408 96 I N 3.364 123.921 120.570 -0.022 0.000 2.720 96 I HA 0.138 4.307 4.170 -0.001 0.000 0.287 96 I C 0.077 176.185 176.117 -0.014 0.000 1.090 96 I CA 0.345 61.633 61.300 -0.019 0.000 1.384 96 I CB 1.244 39.230 38.000 -0.023 0.000 1.420 96 I HN 0.641 nan 8.210 nan 0.000 0.575 97 T N 3.427 117.975 114.554 -0.010 0.000 2.948 97 T HA 0.544 4.893 4.350 -0.001 0.000 0.285 97 T C -2.089 172.608 174.700 -0.005 0.000 1.019 97 T CA -1.683 60.412 62.100 -0.007 0.000 1.013 97 T CB 1.375 70.240 68.868 -0.005 0.000 1.117 97 T HN 0.406 nan 8.240 nan 0.000 0.533 98 P HA -0.069 nan 4.420 nan 0.000 0.216 98 P C 1.474 178.774 177.300 0.001 0.000 1.150 98 P CA 1.087 64.186 63.100 -0.002 0.000 0.837 98 P CB 0.114 31.813 31.700 -0.002 0.000 0.786 99 K N -0.410 119.991 120.400 0.001 0.000 2.097 99 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 99 K C 2.198 178.801 176.600 0.005 0.000 1.050 99 K CA 1.678 57.967 56.287 0.003 0.000 0.938 99 K CB -0.979 31.523 32.500 0.003 0.000 0.718 99 K HN 0.060 nan 8.250 nan 0.000 0.442 100 G N 1.025 109.826 108.800 0.002 0.000 2.418 100 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 100 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 100 G C 1.438 176.340 174.900 0.003 0.000 1.158 100 G CA 0.523 45.624 45.100 0.001 0.000 0.771 100 G HN 0.287 nan 8.290 nan 0.000 0.545 101 R N -0.150 120.350 120.500 0.001 0.000 2.096 101 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 101 R C 2.636 178.943 176.300 0.013 0.000 1.127 101 R CA 1.460 57.562 56.100 0.004 0.000 0.968 101 R CB -0.323 29.978 30.300 0.001 0.000 0.861 101 R HN 0.534 nan 8.270 nan 0.000 0.440 102 Q N 0.738 120.545 119.800 0.012 0.000 2.079 102 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 102 Q C 1.968 177.981 176.000 0.021 0.000 0.974 102 Q CA 1.325 57.136 55.803 0.015 0.000 0.840 102 Q CB 0.182 28.927 28.738 0.010 0.000 0.898 102 Q HN 0.144 nan 8.270 nan 0.000 0.430 103 V N 1.244 121.172 119.914 0.023 0.000 2.427 103 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 103 V C 2.306 178.432 176.094 0.053 0.000 1.051 103 V CA 1.399 63.718 62.300 0.031 0.000 1.048 103 V CB -0.589 31.250 31.823 0.028 0.000 0.666 103 V HN 0.446 nan 8.190 nan 0.000 0.456 104 L N -0.173 121.082 121.223 0.054 0.000 2.042 104 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 104 L C 2.177 179.111 176.870 0.107 0.000 1.076 104 L CA 1.879 56.773 54.840 0.090 0.000 0.749 104 L CB -0.600 41.483 42.059 0.040 0.000 0.893 104 L HN 0.209 nan 8.230 nan 0.000 0.432 105 L N -0.697 120.564 121.223 0.064 0.000 2.042 105 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 105 L C 2.543 179.440 176.870 0.045 0.000 1.076 105 L CA 1.739 56.611 54.840 0.054 0.000 0.749 105 L CB -0.613 41.466 42.059 0.033 0.000 0.893 105 L HN 0.374 nan 8.230 nan 0.000 0.432 106 E N -0.005 120.216 120.200 0.036 0.000 2.047 106 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 106 E C 2.326 178.931 176.600 0.007 0.000 0.987 106 E CA 1.078 57.488 56.400 0.017 0.000 0.799 106 E CB -0.189 29.520 29.700 0.014 0.000 0.752 106 E HN 0.481 nan 8.360 nan 0.000 0.449 107 A N 1.901 124.743 122.820 0.037 0.000 1.902 107 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 107 A C 2.015 179.543 177.584 -0.094 0.000 1.181 107 A CA 1.615 53.656 52.037 0.007 0.000 0.623 107 A CB -0.776 18.310 19.000 0.143 0.000 0.818 107 A HN 0.271 nan 8.150 nan 0.000 0.443 108 N N -0.432 118.291 118.700 0.039 0.000 2.120 108 N HA -0.237 4.503 4.740 -0.001 0.000 0.188 108 N C 1.800 177.263 175.510 -0.078 0.000 1.024 108 N CA 1.814 54.870 53.050 0.011 0.000 0.852 108 N CB -0.139 38.445 38.487 0.163 0.000 1.003 108 N HN 0.552 nan 8.380 nan 0.000 0.424 109 E N 0.374 120.550 120.200 -0.040 0.000 2.051 109 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 109 E C 2.068 178.617 176.600 -0.085 0.000 0.991 109 E CA 1.047 57.419 56.400 -0.047 0.000 0.799 109 E CB -0.119 29.567 29.700 -0.023 0.000 0.748 109 E HN 0.160 nan 8.360 nan 0.000 0.449 110 V N 0.630 120.481 119.914 -0.106 0.000 2.255 110 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 110 V C 2.411 178.386 176.094 -0.199 0.000 1.051 110 V CA 1.861 64.085 62.300 -0.127 0.000 1.018 110 V CB -0.485 31.266 31.823 -0.119 0.000 0.641 110 V HN 0.340 nan 8.190 nan 0.000 0.445 111 L N -0.679 120.348 121.223 -0.327 0.000 2.056 111 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 111 L C 2.739 179.416 176.870 -0.323 0.000 1.078 111 L CA 1.641 56.188 54.840 -0.488 0.000 0.749 111 L CB -0.623 40.947 42.059 -0.815 0.000 0.901 111 L HN 0.260 nan 8.230 nan 0.000 0.433 112 R N 0.392 120.762 120.500 -0.217 0.000 2.073 112 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 112 R C 2.107 178.363 176.300 -0.073 0.000 1.134 112 R CA 1.698 57.731 56.100 -0.111 0.000 0.952 112 R CB -0.075 30.188 30.300 -0.061 0.000 0.850 112 R HN 0.400 nan 8.270 nan 0.000 0.433 113 N N 0.896 119.552 118.700 -0.073 0.000 2.142 113 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 113 N C 1.701 177.187 175.510 -0.040 0.000 1.023 113 N CA 0.824 53.846 53.050 -0.046 0.000 0.852 113 N CB -0.371 38.091 38.487 -0.042 0.000 0.998 113 N HN 0.156 nan 8.380 nan 0.000 0.424 114 L N 1.063 122.250 121.223 -0.060 0.000 2.017 114 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 114 L C 2.021 178.898 176.870 0.012 0.000 1.073 114 L CA 1.384 56.208 54.840 -0.027 0.000 0.745 114 L CB -0.652 41.382 42.059 -0.042 0.000 0.894 114 L HN -0.098 nan 8.230 nan 0.000 0.432 115 V N 0.424 120.341 119.914 0.005 0.000 2.358 115 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 115 V C 2.520 178.631 176.094 0.028 0.000 1.047 115 V CA 1.922 64.254 62.300 0.054 0.000 1.035 115 V CB -1.057 30.801 31.823 0.058 0.000 0.658 115 V HN 0.667 nan 8.190 nan 0.000 0.452 116 N N 0.990 119.694 118.700 0.007 0.000 2.104 116 N HA -0.257 4.482 4.740 -0.001 0.000 0.190 116 N C 1.984 177.498 175.510 0.006 0.000 1.024 116 N CA 2.098 55.152 53.050 0.007 0.000 0.853 116 N CB 0.016 38.502 38.487 -0.001 0.000 1.008 116 N HN 0.818 nan 8.380 nan 0.000 0.424 117 E N 0.464 120.665 120.200 0.002 0.000 2.051 117 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 117 E C 2.182 178.784 176.600 0.004 0.000 0.991 117 E CA 1.310 57.711 56.400 0.001 0.000 0.799 117 E CB -0.391 29.308 29.700 -0.002 0.000 0.748 117 E HN 0.405 nan 8.360 nan 0.000 0.449 118 M N 0.430 120.035 119.600 0.010 0.000 2.132 118 M HA -0.008 4.471 4.480 -0.001 0.000 0.263 118 M C 1.612 177.916 176.300 0.006 0.000 1.065 118 M CA 1.163 56.467 55.300 0.007 0.000 1.122 118 M CB 0.005 32.612 32.600 0.012 0.000 1.365 118 M HN 0.131 nan 8.290 nan 0.000 0.411 119 L N 0.365 121.596 121.223 0.013 0.000 2.912 119 L HA 0.154 4.493 4.340 -0.001 0.000 0.240 119 L C 1.980 178.856 176.870 0.011 0.000 1.262 119 L CA -0.356 54.492 54.840 0.013 0.000 1.058 119 L CB -0.488 41.584 42.059 0.022 0.000 1.383 119 L HN 0.295 nan 8.230 nan 0.000 0.512 120 S N 0.096 115.801 115.700 0.008 0.000 2.374 120 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 120 S C 1.364 175.967 174.600 0.006 0.000 1.037 120 S CA 1.668 59.872 58.200 0.006 0.000 1.024 120 S CB -0.302 62.900 63.200 0.003 0.000 0.861 120 S HN 0.657 nan 8.310 nan 0.000 0.456 121 D N 1.053 121.455 120.400 0.005 0.000 2.358 121 D HA 0.160 4.800 4.640 -0.001 0.000 0.224 121 D C -0.121 176.182 176.300 0.005 0.000 1.123 121 D CA -0.379 53.623 54.000 0.004 0.000 0.833 121 D CB -0.351 40.450 40.800 0.002 0.000 0.946 121 D HN 0.314 nan 8.370 nan 0.000 0.505 122 V N 1.584 121.503 119.914 0.008 0.000 2.432 122 V HA 0.177 4.297 4.120 -0.001 0.000 0.271 122 V C 0.500 176.601 176.094 0.011 0.000 1.046 122 V CA -0.389 61.916 62.300 0.009 0.000 0.945 122 V CB 1.102 32.932 31.823 0.012 0.000 0.992 122 V HN 0.080 nan 8.190 nan 0.000 0.471 123 E N 3.359 123.565 120.200 0.009 0.000 2.254 123 E HA 0.403 4.753 4.350 -0.001 0.000 0.258 123 E C 0.241 176.848 176.600 0.011 0.000 1.033 123 E CA -0.767 55.639 56.400 0.010 0.000 0.893 123 E CB 0.536 30.241 29.700 0.008 0.000 1.204 123 E HN 0.630 nan 8.360 nan 0.000 0.425 124 N N -0.314 118.393 118.700 0.012 0.000 2.740 124 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 124 N C 0.937 176.456 175.510 0.016 0.000 1.062 124 N CA 0.598 53.656 53.050 0.012 0.000 0.704 124 N CB -1.648 36.845 38.487 0.010 0.000 0.968 124 N HN 0.151 nan 8.380 nan 0.000 0.547 125 V N 0.264 120.189 119.914 0.018 0.000 2.307 125 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 125 V C 2.441 178.550 176.094 0.025 0.000 1.045 125 V CA 2.010 64.324 62.300 0.023 0.000 1.024 125 V CB -0.172 31.667 31.823 0.026 0.000 0.651 125 V HN 0.384 nan 8.190 nan 0.000 0.449 126 E N 0.635 120.848 120.200 0.023 0.000 2.058 126 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 126 E C 2.190 178.802 176.600 0.021 0.000 0.997 126 E CA 1.933 58.347 56.400 0.023 0.000 0.801 126 E CB -0.123 29.589 29.700 0.020 0.000 0.746 126 E HN 0.730 nan 8.360 nan 0.000 0.450 127 E N 0.157 120.368 120.200 0.017 0.000 2.110 127 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 127 E C 2.419 179.029 176.600 0.016 0.000 0.988 127 E CA 0.839 57.248 56.400 0.015 0.000 0.804 127 E CB -0.102 29.606 29.700 0.012 0.000 0.745 127 E HN 0.271 nan 8.360 nan 0.000 0.458 128 L N 0.496 121.730 121.223 0.018 0.000 2.083 128 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 128 L C 2.504 179.388 176.870 0.023 0.000 1.083 128 L CA 0.362 55.213 54.840 0.019 0.000 0.752 128 L CB -0.307 41.765 42.059 0.021 0.000 0.899 128 L HN 0.189 nan 8.230 nan 0.000 0.433 129 L N 0.042 121.282 121.223 0.028 0.000 2.046 129 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 129 L C 2.460 179.347 176.870 0.028 0.000 1.077 129 L CA 1.789 56.649 54.840 0.034 0.000 0.747 129 L CB -0.496 41.587 42.059 0.038 0.000 0.896 129 L HN 0.222 nan 8.230 nan 0.000 0.432 130 E N -0.848 119.366 120.200 0.023 0.000 2.072 130 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 130 E C 2.069 178.678 176.600 0.015 0.000 0.985 130 E CA 0.972 57.383 56.400 0.019 0.000 0.801 130 E CB -0.506 29.203 29.700 0.016 0.000 0.750 130 E HN 0.661 nan 8.360 nan 0.000 0.452 131 G N 1.685 110.493 108.800 0.013 0.000 2.446 131 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 131 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 131 G C 1.630 176.534 174.900 0.007 0.000 1.168 131 G CA 0.546 45.651 45.100 0.009 0.000 0.771 131 G HN 0.075 nan 8.290 nan 0.000 0.551 132 L N 0.454 121.683 121.223 0.010 0.000 2.046 132 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 132 L C 2.765 179.637 176.870 0.005 0.000 1.077 132 L CA 0.875 55.719 54.840 0.007 0.000 0.747 132 L CB -0.457 41.613 42.059 0.018 0.000 0.896 132 L HN 0.153 nan 8.230 nan 0.000 0.432 133 N N 0.334 119.042 118.700 0.014 0.000 2.120 133 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 133 N C 1.785 177.300 175.510 0.009 0.000 1.024 133 N CA 1.251 54.310 53.050 0.015 0.000 0.852 133 N CB -0.160 38.341 38.487 0.023 0.000 1.003 133 N HN 0.327 nan 8.380 nan 0.000 0.424 134 K N 1.007 121.412 120.400 0.007 0.000 2.026 134 K HA -0.007 4.313 4.320 -0.001 0.000 0.208 134 K C 2.109 178.709 176.600 -0.001 0.000 1.048 134 K CA 0.792 57.081 56.287 0.005 0.000 0.929 134 K CB -0.114 32.389 32.500 0.005 0.000 0.713 134 K HN 0.051 nan 8.250 nan 0.000 0.439 135 I N 1.087 121.652 120.570 -0.008 0.000 2.163 135 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 135 I C 2.332 178.429 176.117 -0.033 0.000 1.085 135 I CA 0.769 62.057 61.300 -0.020 0.000 1.347 135 I CB -0.274 37.712 38.000 -0.025 0.000 1.044 135 I HN 0.252 nan 8.210 nan 0.000 0.408 136 L N 0.238 121.437 121.223 -0.041 0.000 2.042 136 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 136 L C 2.630 179.495 176.870 -0.008 0.000 1.076 136 L CA 2.097 56.896 54.840 -0.069 0.000 0.749 136 L CB -0.731 41.289 42.059 -0.065 0.000 0.893 136 L HN 0.171 nan 8.230 nan 0.000 0.432 137 S N -1.056 114.653 115.700 0.015 0.000 2.399 137 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 137 S C 2.104 176.723 174.600 0.031 0.000 1.022 137 S CA 0.840 59.061 58.200 0.035 0.000 0.983 137 S CB -0.290 62.924 63.200 0.023 0.000 0.803 137 S HN 0.467 nan 8.310 nan 0.000 0.480 138 R N 0.683 121.191 120.500 0.013 0.000 2.153 138 R HA 0.124 4.464 4.340 -0.001 0.000 0.218 138 R C 2.069 178.376 176.300 0.013 0.000 1.072 138 R CA 0.474 56.580 56.100 0.010 0.000 0.990 138 R CB -0.723 29.578 30.300 0.000 0.000 0.889 138 R HN 0.450 nan 8.270 nan 0.000 0.452 139 I N -0.497 120.076 120.570 0.005 0.000 2.142 139 I HA -0.077 4.092 4.170 -0.001 0.000 0.240 139 I C 1.409 177.567 176.117 0.069 0.000 1.078 139 I CA 1.462 62.764 61.300 0.003 0.000 1.343 139 I CB -1.135 36.818 38.000 -0.077 0.000 1.046 139 I HN 0.153 nan 8.210 nan 0.000 0.405 140 G N 0.000 108.881 108.800 0.136 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 140 G CA 0.000 nan 45.100 nan 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925