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 3laj_1_F DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEDGS PVRGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.578 177.584 -0.010 0.000 1.274 16 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 16 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 17 N N 0.373 119.067 118.700 -0.010 0.000 2.562 17 N HA 0.239 4.979 4.740 -0.000 0.000 0.299 17 N C 1.149 176.651 175.510 -0.013 0.000 1.344 17 N CA 0.207 53.251 53.050 -0.011 0.000 0.914 17 N CB 0.032 38.513 38.487 -0.010 0.000 1.101 17 N HN 0.219 nan 8.380 nan 0.000 0.527 18 R N -0.796 119.696 120.500 -0.013 0.000 2.056 18 R HA 0.080 4.420 4.340 -0.000 0.000 0.227 18 R C 2.088 178.379 176.300 -0.015 0.000 1.149 18 R CA 1.516 57.607 56.100 -0.015 0.000 0.937 18 R CB -0.949 29.342 30.300 -0.015 0.000 0.835 18 R HN 0.664 nan 8.270 nan 0.000 0.430 19 A N -0.104 122.708 122.820 -0.013 0.000 2.139 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.221 19 A C 2.071 179.648 177.584 -0.012 0.000 1.159 19 A CA 1.824 53.854 52.037 -0.012 0.000 0.662 19 A CB -0.844 18.150 19.000 -0.011 0.000 0.796 19 A HN 0.641 nan 8.150 nan 0.000 0.463 20 G N -1.186 107.606 108.800 -0.012 0.000 2.441 20 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 20 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 20 G C 1.643 176.535 174.900 -0.013 0.000 1.164 20 G CA 0.595 45.688 45.100 -0.011 0.000 0.811 20 G HN 0.498 nan 8.290 nan 0.000 0.535 21 R N 0.215 120.705 120.500 -0.015 0.000 2.127 21 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 21 R C 2.475 178.762 176.300 -0.022 0.000 1.134 21 R CA 1.428 57.517 56.100 -0.019 0.000 0.975 21 R CB -0.176 30.111 30.300 -0.021 0.000 0.865 21 R HN 0.394 nan 8.270 nan 0.000 0.447 22 Q N -0.988 118.800 119.800 -0.021 0.000 2.311 22 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 22 Q C 1.859 177.848 176.000 -0.018 0.000 0.954 22 Q CA 0.992 56.782 55.803 -0.023 0.000 0.885 22 Q CB 0.259 28.984 28.738 -0.021 0.000 0.963 22 Q HN 0.382 nan 8.270 nan 0.000 0.471 23 A N 0.981 123.793 122.820 -0.014 0.000 1.898 23 A HA -0.099 4.220 4.320 -0.000 0.000 0.214 23 A C 1.949 179.527 177.584 -0.011 0.000 1.183 23 A CA 0.568 52.598 52.037 -0.011 0.000 0.622 23 A CB -0.078 18.917 19.000 -0.009 0.000 0.824 23 A HN 0.092 nan 8.150 nan 0.000 0.444 24 R N 0.024 120.517 120.500 -0.013 0.000 2.091 24 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 24 R C 1.916 178.207 176.300 -0.015 0.000 1.136 24 R CA 1.526 57.618 56.100 -0.013 0.000 0.959 24 R CB -1.001 29.291 30.300 -0.015 0.000 0.856 24 R HN 0.643 nan 8.270 nan 0.000 0.437 25 I N 0.073 120.630 120.570 -0.022 0.000 2.163 25 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 25 I C 2.365 178.472 176.117 -0.017 0.000 1.081 25 I CA 0.918 62.201 61.300 -0.028 0.000 1.353 25 I CB -0.338 37.634 38.000 -0.046 0.000 1.054 25 I HN -0.132 nan 8.210 nan 0.000 0.407 26 V N 1.089 120.995 119.914 -0.012 0.000 2.380 26 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 26 V C 2.596 178.691 176.094 0.001 0.000 1.063 26 V CA 2.107 64.405 62.300 -0.003 0.000 1.055 26 V CB -1.004 30.818 31.823 -0.002 0.000 0.657 26 V HN 0.516 nan 8.190 nan 0.000 0.455 27 A N -0.005 122.814 122.820 -0.002 0.000 1.840 27 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 27 A C 2.130 179.716 177.584 0.003 0.000 1.198 27 A CA 1.707 53.744 52.037 0.000 0.000 0.608 27 A CB -0.511 18.488 19.000 -0.002 0.000 0.839 27 A HN 0.458 nan 8.150 nan 0.000 0.443 28 I N -0.009 120.561 120.570 -0.001 0.000 2.194 28 I HA -0.310 3.859 4.170 -0.000 0.000 0.246 28 I C 2.407 178.531 176.117 0.011 0.000 1.093 28 I CA 1.301 62.602 61.300 0.002 0.000 1.355 28 I CB -0.528 37.469 38.000 -0.005 0.000 1.046 28 I HN 0.309 nan 8.210 nan 0.000 0.413 29 L N 0.484 121.715 121.223 0.014 0.000 2.027 29 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 29 L C 2.564 179.453 176.870 0.032 0.000 1.074 29 L CA 1.739 56.598 54.840 0.032 0.000 0.745 29 L CB -0.596 41.488 42.059 0.041 0.000 0.898 29 L HN 0.360 nan 8.230 nan 0.000 0.433 30 S N -1.755 113.958 115.700 0.023 0.000 2.720 30 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 30 S C 1.402 176.011 174.600 0.015 0.000 0.958 30 S CA 0.489 58.701 58.200 0.020 0.000 0.943 30 S CB -0.074 63.136 63.200 0.015 0.000 0.779 30 S HN 0.490 nan 8.310 nan 0.000 0.526 31 S N -1.023 114.686 115.700 0.015 0.000 2.679 31 S HA 0.711 5.181 4.470 -0.000 0.000 0.258 31 S C 0.400 175.008 174.600 0.013 0.000 1.068 31 S CA 0.128 58.335 58.200 0.012 0.000 1.115 31 S CB 0.229 63.434 63.200 0.008 0.000 1.078 31 S HN 0.756 nan 8.310 nan 0.000 0.603 32 A N 1.071 123.901 122.820 0.018 0.000 2.443 32 A HA 0.823 5.143 4.320 -0.000 0.000 0.278 32 A C -1.209 176.391 177.584 0.028 0.000 1.252 32 A CA -0.772 51.277 52.037 0.020 0.000 0.816 32 A CB 0.952 19.963 19.000 0.019 0.000 1.369 32 A HN 0.282 nan 8.150 nan 0.000 0.446 33 Q N 0.865 120.683 119.800 0.030 0.000 2.523 33 Q HA 0.435 4.775 4.340 -0.000 0.000 0.251 33 Q C -1.444 174.586 176.000 0.051 0.000 1.033 33 Q CA -0.376 55.448 55.803 0.036 0.000 0.746 33 Q CB 1.595 30.347 28.738 0.022 0.000 1.189 33 Q HN 0.458 nan 8.270 nan 0.000 0.508 34 V N 2.335 122.299 119.914 0.084 0.000 2.406 34 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 34 V C 0.972 177.177 176.094 0.185 0.000 1.043 34 V CA -0.248 62.126 62.300 0.123 0.000 0.915 34 V CB 1.214 33.112 31.823 0.125 0.000 0.988 34 V HN 0.691 nan 8.190 nan 0.000 0.466 35 R N 2.129 122.712 120.500 0.139 0.000 2.404 35 R HA 0.256 4.596 4.340 -0.000 0.000 0.237 35 R C 0.385 176.775 176.300 0.150 0.000 0.907 35 R CA 0.439 56.596 56.100 0.095 0.000 1.063 35 R CB 0.895 31.219 30.300 0.040 0.000 1.134 35 R HN 0.845 nan 8.270 nan 0.000 0.529 36 S N -1.865 113.967 115.700 0.219 0.000 2.565 36 S HA 0.180 4.650 4.470 -0.000 0.000 0.269 36 S C 0.177 174.862 174.600 0.141 0.000 1.153 36 S CA -0.926 57.405 58.200 0.218 0.000 0.835 36 S CB 2.046 65.310 63.200 0.106 0.000 1.122 36 S HN -0.024 nan 8.310 nan 0.000 0.462 37 Q N 0.659 120.507 119.800 0.079 0.000 2.083 37 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 37 Q C 1.341 177.324 176.000 -0.028 0.000 0.969 37 Q CA 1.363 57.135 55.803 -0.053 0.000 0.838 37 Q CB -0.286 28.408 28.738 -0.073 0.000 0.900 37 Q HN 0.682 nan 8.270 nan 0.000 0.436 38 N N 0.974 119.676 118.700 0.003 0.000 2.137 38 N HA -0.221 4.518 4.740 -0.000 0.000 0.190 38 N C 1.496 177.008 175.510 0.003 0.000 1.017 38 N CA 1.249 54.300 53.050 0.002 0.000 0.859 38 N CB -0.154 38.339 38.487 0.010 0.000 1.002 38 N HN 0.359 nan 8.380 nan 0.000 0.428 39 E N 0.083 120.292 120.200 0.015 0.000 2.077 39 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 39 E C 1.796 178.398 176.600 0.003 0.000 0.989 39 E CA 0.618 57.028 56.400 0.017 0.000 0.800 39 E CB -0.087 29.636 29.700 0.038 0.000 0.746 39 E HN 0.149 nan 8.360 nan 0.000 0.452 40 L N 0.417 121.632 121.223 -0.014 0.000 2.275 40 L HA 0.030 4.370 4.340 -0.000 0.000 0.215 40 L C 1.985 178.835 176.870 -0.035 0.000 1.119 40 L CA 1.659 56.477 54.840 -0.036 0.000 0.790 40 L CB -0.408 41.598 42.059 -0.088 0.000 0.919 40 L HN 0.189 nan 8.230 nan 0.000 0.443 41 A N -0.249 122.553 122.820 -0.030 0.000 1.841 41 A HA -0.034 4.285 4.320 -0.000 0.000 0.214 41 A C 2.480 180.054 177.584 -0.016 0.000 1.195 41 A CA 1.592 53.614 52.037 -0.025 0.000 0.611 41 A CB -1.285 17.702 19.000 -0.022 0.000 0.835 41 A HN 0.496 nan 8.150 nan 0.000 0.443 42 A N -0.233 122.581 122.820 -0.010 0.000 1.948 42 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 42 A C 2.180 179.761 177.584 -0.006 0.000 1.177 42 A CA 1.681 53.715 52.037 -0.006 0.000 0.636 42 A CB -0.716 18.283 19.000 -0.001 0.000 0.815 42 A HN 0.495 nan 8.150 nan 0.000 0.449 43 L N -1.136 120.083 121.223 -0.006 0.000 2.046 43 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 43 L C 2.546 179.410 176.870 -0.009 0.000 1.077 43 L CA 1.270 56.106 54.840 -0.006 0.000 0.747 43 L CB -0.515 41.541 42.059 -0.004 0.000 0.896 43 L HN 0.396 nan 8.230 nan 0.000 0.432 44 L N -0.801 120.413 121.223 -0.014 0.000 2.217 44 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 44 L C 2.787 179.649 176.870 -0.012 0.000 1.107 44 L CA 0.735 55.566 54.840 -0.015 0.000 0.783 44 L CB -0.504 41.542 42.059 -0.022 0.000 0.919 44 L HN 0.198 nan 8.230 nan 0.000 0.442 45 A N 0.138 122.951 122.820 -0.011 0.000 1.873 45 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 45 A C 2.549 180.129 177.584 -0.006 0.000 1.186 45 A CA 1.607 53.639 52.037 -0.009 0.000 0.616 45 A CB -0.721 18.274 19.000 -0.008 0.000 0.823 45 A HN 0.367 nan 8.150 nan 0.000 0.442 46 A N -0.096 122.721 122.820 -0.005 0.000 1.908 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 46 A C 1.768 179.349 177.584 -0.004 0.000 1.181 46 A CA 1.640 53.674 52.037 -0.004 0.000 0.627 46 A CB -0.558 18.440 19.000 -0.003 0.000 0.818 46 A HN 0.624 nan 8.150 nan 0.000 0.445 47 E N -1.443 118.754 120.200 -0.005 0.000 2.512 47 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 47 E C 1.282 177.878 176.600 -0.006 0.000 1.083 47 E CA 0.300 56.697 56.400 -0.006 0.000 0.873 47 E CB -0.209 29.487 29.700 -0.007 0.000 0.897 47 E HN 0.769 nan 8.360 nan 0.000 0.514 48 G N 1.332 110.128 108.800 -0.006 0.000 2.345 48 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 48 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 48 G C 0.442 175.338 174.900 -0.008 0.000 1.058 48 G CA -0.118 44.978 45.100 -0.007 0.000 0.632 48 G HN 0.242 nan 8.290 nan 0.000 0.508 49 I N 2.077 122.641 120.570 -0.010 0.000 2.618 49 I HA 0.285 4.454 4.170 -0.000 0.000 0.284 49 I C 0.172 176.281 176.117 -0.012 0.000 1.146 49 I CA 0.463 61.756 61.300 -0.012 0.000 1.425 49 I CB 0.637 38.629 38.000 -0.014 0.000 1.383 49 I HN 0.190 nan 8.210 nan 0.000 0.562 50 E N 6.463 126.656 120.200 -0.012 0.000 2.145 50 E HA 0.511 4.860 4.350 -0.000 0.000 0.262 50 E C -1.089 175.502 176.600 -0.014 0.000 0.883 50 E CA -0.494 55.898 56.400 -0.012 0.000 0.748 50 E CB 2.131 31.825 29.700 -0.010 0.000 1.140 50 E HN 0.483 nan 8.360 nan 0.000 0.417 51 V N -0.323 119.581 119.914 -0.017 0.000 3.049 51 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 51 V C 0.228 176.310 176.094 -0.020 0.000 1.148 51 V CA -1.080 61.209 62.300 -0.020 0.000 0.990 51 V CB 1.499 33.306 31.823 -0.025 0.000 1.039 51 V HN 0.661 nan 8.190 nan 0.000 0.430 52 T N -1.100 113.442 114.554 -0.019 0.000 2.849 52 T HA 0.275 4.625 4.350 -0.000 0.000 0.276 52 T C 0.862 175.548 174.700 -0.023 0.000 0.971 52 T CA 0.178 62.267 62.100 -0.018 0.000 0.949 52 T CB 1.318 70.178 68.868 -0.014 0.000 1.093 52 T HN 0.866 nan 8.240 nan 0.000 0.545 53 Q N 0.254 120.042 119.800 -0.020 0.000 2.084 53 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 53 Q C 2.406 178.390 176.000 -0.026 0.000 0.978 53 Q CA 1.964 57.753 55.803 -0.024 0.000 0.844 53 Q CB -1.017 27.713 28.738 -0.013 0.000 0.898 53 Q HN 0.872 nan 8.270 nan 0.000 0.426 54 A N 0.339 123.148 122.820 -0.018 0.000 1.915 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 54 A C 2.305 179.876 177.584 -0.023 0.000 1.198 54 A CA 2.534 54.561 52.037 -0.016 0.000 0.647 54 A CB -1.190 17.803 19.000 -0.012 0.000 0.825 54 A HN 0.544 nan 8.150 nan 0.000 0.456 55 T N 0.095 114.633 114.554 -0.026 0.000 2.857 55 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 55 T C 1.813 176.487 174.700 -0.043 0.000 1.048 55 T CA 1.323 63.405 62.100 -0.030 0.000 1.139 55 T CB -0.342 68.510 68.868 -0.027 0.000 0.874 55 T HN 0.375 nan 8.240 nan 0.000 0.455 56 L N 1.011 122.201 121.223 -0.055 0.000 2.046 56 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 56 L C 2.883 179.696 176.870 -0.094 0.000 1.077 56 L CA 1.206 55.995 54.840 -0.086 0.000 0.747 56 L CB -0.711 41.285 42.059 -0.106 0.000 0.896 56 L HN 0.286 nan 8.230 nan 0.000 0.432 57 S N 0.051 115.711 115.700 -0.067 0.000 2.374 57 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 57 S C 2.159 176.737 174.600 -0.036 0.000 1.037 57 S CA 1.498 59.670 58.200 -0.046 0.000 1.024 57 S CB -0.105 63.084 63.200 -0.018 0.000 0.861 57 S HN 0.329 nan 8.310 nan 0.000 0.456 58 R N 0.666 121.147 120.500 -0.032 0.000 2.073 58 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 58 R C 2.152 178.434 176.300 -0.030 0.000 1.134 58 R CA 1.739 57.824 56.100 -0.025 0.000 0.952 58 R CB -0.411 29.876 30.300 -0.022 0.000 0.850 58 R HN 0.479 nan 8.270 nan 0.000 0.433 59 D N 0.771 121.146 120.400 -0.042 0.000 2.097 59 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 59 D C 2.034 178.306 176.300 -0.048 0.000 0.989 59 D CA 1.151 55.125 54.000 -0.044 0.000 0.827 59 D CB -0.181 40.587 40.800 -0.054 0.000 0.966 59 D HN 0.182 nan 8.370 nan 0.000 0.456 60 L N 0.973 122.152 121.223 -0.073 0.000 2.083 60 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 60 L C 2.535 179.397 176.870 -0.014 0.000 1.083 60 L CA 0.968 55.766 54.840 -0.070 0.000 0.752 60 L CB -0.410 41.555 42.059 -0.155 0.000 0.899 60 L HN -0.012 nan 8.230 nan 0.000 0.433 61 E N 0.884 121.078 120.200 -0.010 0.000 2.085 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 61 E C 1.921 178.520 176.600 -0.001 0.000 0.994 61 E CA 1.703 58.106 56.400 0.004 0.000 0.801 61 E CB 0.080 29.780 29.700 0.001 0.000 0.743 61 E HN 0.594 nan 8.360 nan 0.000 0.453 62 E N 0.004 120.198 120.200 -0.010 0.000 2.072 62 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 62 E C 2.145 178.740 176.600 -0.008 0.000 0.982 62 E CA 0.482 56.876 56.400 -0.011 0.000 0.803 62 E CB -0.035 29.656 29.700 -0.016 0.000 0.755 62 E HN 0.125 nan 8.360 nan 0.000 0.453 63 L N -0.185 121.033 121.223 -0.008 0.000 2.131 63 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 63 L C 1.632 178.507 176.870 0.009 0.000 1.092 63 L CA 1.993 56.831 54.840 -0.003 0.000 0.759 63 L CB -1.007 41.047 42.059 -0.008 0.000 0.903 63 L HN 0.386 nan 8.230 nan 0.000 0.435 64 G N -1.534 107.276 108.800 0.016 0.000 2.142 64 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 64 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 64 G C 0.507 175.437 174.900 0.050 0.000 1.015 64 G CA 0.182 45.298 45.100 0.027 0.000 0.716 64 G HN 0.712 nan 8.290 nan 0.000 0.508 65 A N -0.575 122.287 122.820 0.069 0.000 2.477 65 A HA 0.688 5.008 4.320 -0.000 0.000 0.246 65 A C 0.801 178.496 177.584 0.183 0.000 1.078 65 A CA 0.608 52.726 52.037 0.135 0.000 0.770 65 A CB 0.618 19.705 19.000 0.145 0.000 1.011 65 A HN 1.929 nan 8.150 nan 0.000 0.494 66 V N 0.152 120.155 119.914 0.149 0.000 2.735 66 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 66 V C -0.268 175.789 176.094 -0.063 0.000 1.061 66 V CA -1.173 61.162 62.300 0.058 0.000 0.913 66 V CB 1.561 33.395 31.823 0.019 0.000 1.005 66 V HN 0.841 nan 8.190 nan 0.000 0.428 67 K N 3.466 123.720 120.400 -0.244 0.000 2.310 67 K HA 0.582 4.902 4.320 -0.000 0.000 0.290 67 K C -0.950 175.527 176.600 -0.205 0.000 1.077 67 K CA -0.265 55.758 56.287 -0.441 0.000 0.922 67 K CB 0.473 32.637 32.500 -0.561 0.000 1.057 67 K HN 0.754 nan 8.250 nan 0.000 0.479 68 L N 4.977 126.110 121.223 -0.150 0.000 2.334 68 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 68 L C -0.175 176.652 176.870 -0.070 0.000 1.020 68 L CA -0.846 53.946 54.840 -0.081 0.000 0.812 68 L CB 1.626 43.657 42.059 -0.046 0.000 1.264 68 L HN 0.739 nan 8.230 nan 0.000 0.439 69 R N 0.684 121.155 120.500 -0.049 0.000 2.709 69 R HA 0.650 4.990 4.340 -0.000 0.000 0.270 69 R C -0.911 175.373 176.300 -0.027 0.000 1.038 69 R CA -0.863 55.214 56.100 -0.038 0.000 0.872 69 R CB 1.042 31.316 30.300 -0.043 0.000 1.259 69 R HN 0.584 nan 8.270 nan 0.000 0.473 70 G N 0.254 109.042 108.800 -0.020 0.000 2.583 70 G HA2 0.594 4.554 3.960 -0.000 0.000 0.280 70 G HA3 0.594 4.554 3.960 -0.000 0.000 0.280 70 G C -0.546 174.346 174.900 -0.014 0.000 1.376 70 G CA -0.699 44.392 45.100 -0.015 0.000 1.043 70 G HN 0.766 nan 8.290 nan 0.000 0.538 71 A N -0.652 122.162 122.820 -0.010 0.000 2.546 71 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 71 A C 0.424 178.003 177.584 -0.009 0.000 1.063 71 A CA 0.862 52.894 52.037 -0.009 0.000 0.757 71 A CB -0.527 18.469 19.000 -0.007 0.000 0.991 71 A HN 0.945 nan 8.150 nan 0.000 0.503 72 D N 0.732 121.127 120.400 -0.010 0.000 2.837 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.230 72 D C 0.794 177.087 176.300 -0.011 0.000 1.152 72 D CA 1.630 55.624 54.000 -0.009 0.000 0.736 72 D CB -1.474 39.322 40.800 -0.007 0.000 1.084 72 D HN 0.841 nan 8.370 nan 0.000 0.429 73 G N -0.798 107.993 108.800 -0.015 0.000 3.141 73 G HA2 0.458 4.418 3.960 -0.000 0.000 0.218 73 G HA3 0.458 4.418 3.960 -0.000 0.000 0.218 73 G C 1.162 176.049 174.900 -0.020 0.000 1.170 73 G CA 0.533 45.623 45.100 -0.017 0.000 0.769 73 G HN 0.824 nan 8.290 nan 0.000 0.546 74 G N -0.029 108.759 108.800 -0.019 0.000 2.601 74 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 74 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 74 G C 0.166 175.048 174.900 -0.030 0.000 1.289 74 G CA -0.099 44.988 45.100 -0.021 0.000 0.920 74 G HN 0.569 nan 8.290 nan 0.000 0.571 75 T N 1.923 116.459 114.554 -0.031 0.000 2.817 75 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 75 T C 1.355 176.017 174.700 -0.064 0.000 0.958 75 T CA 0.924 62.997 62.100 -0.045 0.000 1.157 75 T CB 0.392 69.241 68.868 -0.032 0.000 0.898 75 T HN 1.381 nan 8.240 nan 0.000 0.536 76 G N 2.641 111.381 108.800 -0.100 0.000 2.683 76 G HA2 0.487 4.447 3.960 -0.000 0.000 0.260 76 G HA3 0.487 4.447 3.960 -0.000 0.000 0.260 76 G C -0.045 174.768 174.900 -0.144 0.000 1.238 76 G CA -0.622 44.402 45.100 -0.126 0.000 0.934 76 G HN 0.888 nan 8.290 nan 0.000 0.534 77 I N -3.162 117.332 120.570 -0.127 0.000 2.603 77 I HA 0.560 4.730 4.170 -0.000 0.000 0.300 77 I C -1.084 174.962 176.117 -0.119 0.000 1.017 77 I CA -1.450 59.796 61.300 -0.089 0.000 1.098 77 I CB 1.879 39.875 38.000 -0.006 0.000 1.279 77 I HN 0.406 nan 8.210 nan 0.000 0.437 78 Y N 4.193 124.492 120.300 -0.001 0.000 2.425 78 Y HA 0.467 5.017 4.550 -0.000 0.000 0.331 78 Y C 0.511 176.410 175.900 -0.001 0.000 1.157 78 Y CA 0.115 58.214 58.100 -0.001 0.000 1.372 78 Y CB 1.261 39.720 38.460 -0.001 0.000 1.253 78 Y HN 0.558 nan 8.280 nan 0.000 0.536 79 V N 3.264 123.265 119.914 0.146 0.000 2.888 79 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 79 V C -1.301 174.843 176.094 0.084 0.000 1.114 79 V CA -1.020 61.333 62.300 0.088 0.000 0.940 79 V CB 1.701 33.549 31.823 0.041 0.000 1.021 79 V HN 0.604 nan 8.190 nan 0.000 0.426 80 V N 3.032 122.981 119.914 0.059 0.000 2.370 80 V HA 0.803 4.923 4.120 -0.000 0.000 0.283 80 V C -2.348 173.763 176.094 0.028 0.000 1.023 80 V CA -1.791 60.535 62.300 0.044 0.000 0.857 80 V CB 0.741 32.583 31.823 0.033 0.000 0.985 80 V HN 0.931 nan 8.190 nan 0.000 0.443 81 P HA 0.300 nan 4.420 nan 0.000 0.269 81 P C -0.530 176.778 177.300 0.012 0.000 1.209 81 P CA 0.008 63.118 63.100 0.016 0.000 0.776 81 P CB 0.449 32.157 31.700 0.014 0.000 0.876 82 E N 1.297 121.503 120.200 0.010 0.000 2.354 82 E HA 0.063 4.413 4.350 -0.000 0.000 0.252 82 E C -0.119 176.485 176.600 0.006 0.000 1.330 82 E CA -0.053 56.352 56.400 0.007 0.000 1.658 82 E CB -0.684 29.020 29.700 0.006 0.000 1.460 82 E HN 0.310 nan 8.360 nan 0.000 0.435 83 D N -0.647 119.757 120.400 0.006 0.000 2.955 83 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 83 D C 0.620 176.923 176.300 0.005 0.000 1.104 83 D CA 1.775 55.778 54.000 0.005 0.000 1.005 83 D CB -1.038 39.764 40.800 0.003 0.000 1.123 83 D HN 0.497 nan 8.370 nan 0.000 0.407 84 G N 0.311 109.114 108.800 0.005 0.000 2.380 84 G HA2 0.429 4.389 3.960 -0.000 0.000 0.262 84 G HA3 0.429 4.389 3.960 -0.000 0.000 0.262 84 G C 0.540 175.444 174.900 0.006 0.000 1.243 84 G CA 0.271 45.374 45.100 0.005 0.000 0.865 84 G HN 0.134 nan 8.290 nan 0.000 0.513 85 S N 2.782 118.485 115.700 0.006 0.000 2.612 85 S HA 0.273 4.743 4.470 -0.000 0.000 0.253 85 S C -1.989 172.614 174.600 0.006 0.000 1.346 85 S CA -0.623 57.581 58.200 0.006 0.000 0.976 85 S CB 0.170 63.373 63.200 0.005 0.000 0.949 85 S HN 0.514 nan 8.310 nan 0.000 0.584 86 P HA 0.163 nan 4.420 nan 0.000 0.272 86 P C 1.149 178.450 177.300 0.002 0.000 1.223 86 P CA -0.527 62.575 63.100 0.003 0.000 0.784 86 P CB 0.218 31.920 31.700 0.002 0.000 0.923 87 V N 1.656 121.570 119.914 0.000 0.000 2.223 87 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 87 V C 1.301 177.396 176.094 0.001 0.000 1.061 87 V CA 2.213 64.514 62.300 0.000 0.000 1.035 87 V CB -1.486 30.336 31.823 -0.002 0.000 0.653 87 V HN 0.543 nan 8.190 nan 0.000 0.454 88 R N 0.898 121.398 120.500 0.001 0.000 2.513 88 R HA 0.393 4.732 4.340 -0.000 0.000 0.245 88 R C 1.130 177.432 176.300 0.003 0.000 0.908 88 R CA 0.587 56.688 56.100 0.002 0.000 1.023 88 R CB -0.164 30.137 30.300 0.002 0.000 1.338 88 R HN 0.576 nan 8.270 nan 0.000 0.575 89 G N 1.928 110.729 108.800 0.002 0.000 2.365 89 G HA2 0.374 4.334 3.960 -0.000 0.000 0.293 89 G HA3 0.374 4.334 3.960 -0.000 0.000 0.293 89 G C 0.151 175.054 174.900 0.004 0.000 1.128 89 G CA -0.468 44.633 45.100 0.003 0.000 0.971 89 G HN 0.093 nan 8.290 nan 0.000 0.422 90 V N 1.859 121.777 119.914 0.006 0.000 2.409 90 V HA 0.186 4.306 4.120 -0.000 0.000 0.270 90 V C 1.278 177.376 176.094 0.006 0.000 1.019 90 V CA 0.154 62.457 62.300 0.007 0.000 1.066 90 V CB 0.892 32.720 31.823 0.008 0.000 1.021 90 V HN 0.562 nan 8.190 nan 0.000 0.476 91 S N 3.827 119.531 115.700 0.006 0.000 2.660 91 S HA 0.114 4.584 4.470 -0.000 0.000 0.228 91 S C 1.596 176.199 174.600 0.005 0.000 0.966 91 S CA 0.596 58.800 58.200 0.006 0.000 0.940 91 S CB -0.755 62.448 63.200 0.006 0.000 0.773 91 S HN 1.163 nan 8.310 nan 0.000 0.535 92 G N 0.105 108.908 108.800 0.006 0.000 3.530 92 G HA2 0.366 4.326 3.960 -0.000 0.000 0.269 92 G HA3 0.366 4.326 3.960 -0.000 0.000 0.269 92 G C 1.007 175.910 174.900 0.005 0.000 1.314 92 G CA 0.065 45.169 45.100 0.005 0.000 1.441 92 G HN 0.464 nan 8.290 nan 0.000 0.595 93 G N 0.744 109.548 108.800 0.005 0.000 2.404 93 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 93 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 93 G C 1.755 176.658 174.900 0.005 0.000 1.174 93 G CA 1.587 46.690 45.100 0.005 0.000 0.780 93 G HN 0.392 nan 8.290 nan 0.000 0.537 94 T N 0.999 115.556 114.554 0.006 0.000 2.788 94 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 94 T C 1.851 176.554 174.700 0.005 0.000 1.044 94 T CA 1.389 63.493 62.100 0.007 0.000 1.139 94 T CB -0.209 68.661 68.868 0.002 0.000 0.867 94 T HN 0.135 nan 8.240 nan 0.000 0.454 95 D N 0.884 121.286 120.400 0.003 0.000 2.144 95 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 95 D C 2.259 178.558 176.300 -0.000 0.000 0.978 95 D CA 0.810 54.812 54.000 0.003 0.000 0.833 95 D CB -0.222 40.580 40.800 0.004 0.000 0.961 95 D HN 0.365 nan 8.370 nan 0.000 0.470 96 R N 0.263 120.761 120.500 -0.004 0.000 2.090 96 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 96 R C 2.278 178.558 176.300 -0.033 0.000 1.110 96 R CA 0.698 56.788 56.100 -0.016 0.000 0.973 96 R CB -0.184 30.106 30.300 -0.016 0.000 0.869 96 R HN 0.093 nan 8.270 nan 0.000 0.440 97 M N 0.118 119.706 119.600 -0.019 0.000 2.117 97 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 97 M C 2.098 178.401 176.300 0.004 0.000 1.065 97 M CA 2.042 57.334 55.300 -0.013 0.000 1.114 97 M CB -0.163 32.453 32.600 0.026 0.000 1.361 97 M HN 0.321 nan 8.290 nan 0.000 0.408 98 A N 0.658 123.487 122.820 0.015 0.000 1.902 98 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 98 A C 2.197 179.786 177.584 0.008 0.000 1.181 98 A CA 2.005 54.054 52.037 0.021 0.000 0.623 98 A CB -0.852 18.157 19.000 0.015 0.000 0.818 98 A HN 0.655 nan 8.150 nan 0.000 0.443 99 R N -0.319 120.179 120.500 -0.002 0.000 2.073 99 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 99 R C 1.913 178.203 176.300 -0.017 0.000 1.134 99 R CA 1.713 57.810 56.100 -0.004 0.000 0.952 99 R CB -0.378 29.920 30.300 -0.003 0.000 0.850 99 R HN 0.520 nan 8.270 nan 0.000 0.433 100 L N 0.572 121.765 121.223 -0.050 0.000 2.156 100 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 100 L C 2.391 179.227 176.870 -0.056 0.000 1.095 100 L CA 0.620 55.408 54.840 -0.085 0.000 0.770 100 L CB -0.282 41.647 42.059 -0.216 0.000 0.914 100 L HN 0.266 nan 8.230 nan 0.000 0.439 101 L N -0.221 120.984 121.223 -0.030 0.000 2.017 101 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 101 L C 2.709 179.582 176.870 0.005 0.000 1.073 101 L CA 1.518 56.355 54.840 -0.005 0.000 0.745 101 L CB -1.163 40.928 42.059 0.053 0.000 0.894 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 G N -0.479 108.326 108.800 0.010 0.000 2.469 102 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 102 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 102 G C 1.494 176.400 174.900 0.010 0.000 1.150 102 G CA 1.108 46.215 45.100 0.012 0.000 0.763 102 G HN 0.522 nan 8.290 nan 0.000 0.561 103 E N -0.496 119.709 120.200 0.008 0.000 2.170 103 E HA 0.111 4.461 4.350 -0.000 0.000 0.191 103 E C 2.082 178.692 176.600 0.017 0.000 0.981 103 E CA 0.359 56.770 56.400 0.017 0.000 0.830 103 E CB -0.056 29.662 29.700 0.029 0.000 0.775 103 E HN 0.468 nan 8.360 nan 0.000 0.470 104 L N 0.438 121.663 121.223 0.004 0.000 2.878 104 L HA 0.290 4.630 4.340 -0.000 0.000 0.253 104 L C 0.560 177.422 176.870 -0.013 0.000 1.135 104 L CA -0.347 54.495 54.840 0.004 0.000 0.943 104 L CB 0.805 42.867 42.059 0.005 0.000 1.307 104 L HN 0.116 nan 8.230 nan 0.000 0.545 105 L N 1.172 122.383 121.223 -0.020 0.000 2.456 105 L HA 0.083 4.423 4.340 -0.000 0.000 0.277 105 L C 0.971 177.835 176.870 -0.011 0.000 1.124 105 L CA 0.002 54.825 54.840 -0.028 0.000 0.880 105 L CB 1.556 43.605 42.059 -0.017 0.000 1.192 105 L HN -0.037 nan 8.230 nan 0.000 0.463 106 V N 3.068 122.974 119.914 -0.014 0.000 2.575 106 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 106 V C 0.793 176.885 176.094 -0.003 0.000 1.045 106 V CA 1.185 63.482 62.300 -0.006 0.000 1.065 106 V CB 0.678 32.498 31.823 -0.006 0.000 0.717 106 V HN 0.927 nan 8.190 nan 0.000 0.467 107 S N -1.086 114.609 115.700 -0.009 0.000 2.636 107 S HA 0.625 5.095 4.470 -0.000 0.000 0.268 107 S C -0.629 173.967 174.600 -0.006 0.000 1.159 107 S CA -0.002 58.197 58.200 -0.002 0.000 0.815 107 S CB 2.184 65.383 63.200 -0.001 0.000 1.130 107 S HN 0.412 nan 8.310 nan 0.000 0.471 108 T N -1.413 113.145 114.554 0.007 0.000 2.896 108 T HA 0.859 5.209 4.350 -0.000 0.000 0.297 108 T C -1.576 173.134 174.700 0.017 0.000 1.108 108 T CA -0.401 61.707 62.100 0.014 0.000 1.004 108 T CB 2.057 70.956 68.868 0.051 0.000 1.159 108 T HN 0.801 nan 8.240 nan 0.000 0.499 109 D N -0.611 119.800 120.400 0.018 0.000 2.713 109 D HA 0.533 5.173 4.640 -0.000 0.000 0.306 109 D C -2.016 174.297 176.300 0.022 0.000 1.299 109 D CA -0.129 53.881 54.000 0.016 0.000 0.823 109 D CB 2.528 43.331 40.800 0.006 0.000 1.353 109 D HN 1.046 nan 8.370 nan 0.000 0.447 110 D N -1.569 118.841 120.400 0.018 0.000 2.648 110 D HA 0.571 5.211 4.640 -0.000 0.000 0.244 110 D C -1.690 174.618 176.300 0.014 0.000 1.244 110 D CA -0.573 53.440 54.000 0.022 0.000 0.772 110 D CB 1.598 42.415 40.800 0.029 0.000 1.379 110 D HN 0.201 nan 8.370 nan 0.000 0.428 111 S N 0.544 116.252 115.700 0.014 0.000 2.605 111 S HA 0.589 5.059 4.470 -0.000 0.000 0.279 111 S C 0.577 175.183 174.600 0.011 0.000 1.166 111 S CA 0.334 58.540 58.200 0.010 0.000 0.975 111 S CB 0.465 63.669 63.200 0.007 0.000 1.111 111 S HN 1.674 nan 8.310 nan 0.000 0.465 112 G N 5.199 114.004 108.800 0.009 0.000 2.622 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.307 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.307 112 G C 0.477 175.384 174.900 0.012 0.000 1.226 112 G CA 0.737 45.842 45.100 0.009 0.000 0.997 112 G HN 1.415 nan 8.290 nan 0.000 0.551 113 N N 1.271 119.978 118.700 0.012 0.000 2.370 113 N HA 0.202 4.942 4.740 -0.000 0.000 0.198 113 N C 0.494 176.017 175.510 0.022 0.000 1.156 113 N CA 0.417 53.476 53.050 0.015 0.000 0.839 113 N CB -0.097 38.398 38.487 0.012 0.000 0.989 113 N HN 0.625 nan 8.380 nan 0.000 0.468 114 L N 0.424 121.660 121.223 0.022 0.000 2.341 114 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 114 L C -0.173 176.718 176.870 0.034 0.000 1.005 114 L CA -1.147 53.708 54.840 0.025 0.000 0.818 114 L CB 1.867 43.933 42.059 0.012 0.000 1.259 114 L HN -0.022 nan 8.230 nan 0.000 0.418 115 A N 3.233 126.084 122.820 0.051 0.000 2.324 115 A HA 0.802 5.122 4.320 -0.000 0.000 0.330 115 A C -0.698 176.894 177.584 0.013 0.000 1.165 115 A CA -0.498 51.576 52.037 0.062 0.000 0.813 115 A CB 1.524 20.614 19.000 0.150 0.000 1.197 115 A HN 0.414 nan 8.150 nan 0.000 0.484 116 V N 3.520 123.432 119.914 -0.004 0.000 2.444 116 V HA 0.379 4.499 4.120 -0.000 0.000 0.294 116 V C -0.434 175.626 176.094 -0.057 0.000 1.022 116 V CA -0.227 62.052 62.300 -0.036 0.000 0.850 116 V CB 1.134 32.944 31.823 -0.022 0.000 0.992 116 V HN 0.751 nan 8.190 nan 0.000 0.426 117 L N 5.346 126.504 121.223 -0.108 0.000 2.317 117 L HA 0.711 5.050 4.340 -0.000 0.000 0.281 117 L C -0.036 176.777 176.870 -0.096 0.000 1.024 117 L CA -0.801 53.961 54.840 -0.131 0.000 0.810 117 L CB 1.699 43.603 42.059 -0.258 0.000 1.240 117 L HN 0.441 nan 8.230 nan 0.000 0.427 118 R N 1.354 121.814 120.500 -0.067 0.000 2.589 118 R HA 0.640 4.980 4.340 -0.000 0.000 0.293 118 R C -0.257 176.017 176.300 -0.043 0.000 0.963 118 R CA -0.399 55.672 56.100 -0.047 0.000 0.905 118 R CB 2.245 32.529 30.300 -0.027 0.000 1.144 118 R HN 0.829 nan 8.270 nan 0.000 0.459 119 T N -0.887 113.648 114.554 -0.032 0.000 2.888 119 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 119 T C -2.657 172.043 174.700 -0.000 0.000 1.063 119 T CA -2.314 59.775 62.100 -0.017 0.000 1.010 119 T CB 1.943 70.803 68.868 -0.015 0.000 1.214 119 T HN 0.164 nan 8.240 nan 0.000 0.533 120 P HA 0.283 nan 4.420 nan 0.000 0.268 120 P C -2.595 174.718 177.300 0.021 0.000 1.208 120 P CA -0.992 62.118 63.100 0.017 0.000 0.777 120 P CB -0.887 30.828 31.700 0.025 0.000 0.875 121 P HA -0.041 nan 4.420 nan 0.000 0.260 121 P C 1.085 178.404 177.300 0.032 0.000 1.172 121 P CA 1.831 64.944 63.100 0.022 0.000 0.760 121 P CB -0.206 31.503 31.700 0.015 0.000 0.773 122 G N 3.149 111.976 108.800 0.046 0.000 2.205 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 122 G C 0.895 175.849 174.900 0.090 0.000 0.980 122 G CA 0.275 45.411 45.100 0.061 0.000 0.632 122 G HN 0.725 nan 8.290 nan 0.000 0.533 123 A N -0.039 122.834 122.820 0.087 0.000 2.308 123 A HA 0.776 5.096 4.320 -0.000 0.000 0.217 123 A C 2.374 180.033 177.584 0.124 0.000 1.216 123 A CA 1.393 53.506 52.037 0.128 0.000 0.864 123 A CB -0.290 18.779 19.000 0.115 0.000 0.902 123 A HN 1.637 nan 8.150 nan 0.000 0.499 124 A N -0.514 122.353 122.820 0.079 0.000 1.930 124 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 124 A C 1.956 179.512 177.584 -0.047 0.000 1.175 124 A CA 1.427 53.451 52.037 -0.021 0.000 0.627 124 A CB -0.838 18.110 19.000 -0.088 0.000 0.815 124 A HN 0.654 nan 8.150 nan 0.000 0.443 125 H N -2.691 116.406 119.070 0.045 0.000 2.389 125 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 125 H C 1.973 177.363 175.328 0.103 0.000 1.081 125 H CA 1.894 57.975 56.048 0.055 0.000 1.345 125 H CB -0.269 29.524 29.762 0.052 0.000 1.393 125 H HN 0.769 nan 8.280 nan 0.000 0.520 126 Y N 0.836 121.194 120.300 0.098 0.000 2.200 126 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 126 Y C 2.572 178.480 175.900 0.014 0.000 1.137 126 Y CA 0.535 58.664 58.100 0.049 0.000 1.163 126 Y CB -0.042 38.440 38.460 0.036 0.000 0.988 126 Y HN 0.046 nan 8.280 nan 0.000 0.518 127 L N 0.871 122.048 121.223 -0.077 0.000 2.027 127 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 127 L C 2.460 179.242 176.870 -0.147 0.000 1.074 127 L CA 2.127 56.856 54.840 -0.185 0.000 0.745 127 L CB -1.246 40.731 42.059 -0.137 0.000 0.898 127 L HN 0.262 nan 8.230 nan 0.000 0.433 128 A N -1.619 121.137 122.820 -0.106 0.000 1.933 128 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 128 A C 2.529 180.079 177.584 -0.057 0.000 1.175 128 A CA 1.830 53.803 52.037 -0.106 0.000 0.628 128 A CB -1.077 17.845 19.000 -0.130 0.000 0.814 128 A HN 0.553 nan 8.150 nan 0.000 0.444 129 S N -0.211 115.476 115.700 -0.021 0.000 2.368 129 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 129 S C 2.147 176.732 174.600 -0.024 0.000 1.030 129 S CA 1.593 59.798 58.200 0.007 0.000 0.999 129 S CB -0.463 62.777 63.200 0.066 0.000 0.844 129 S HN 0.835 nan 8.310 nan 0.000 0.459 130 A N 1.083 123.853 122.820 -0.083 0.000 1.969 130 A HA 0.078 4.397 4.320 -0.000 0.000 0.218 130 A C 2.101 179.663 177.584 -0.037 0.000 1.169 130 A CA 1.298 53.283 52.037 -0.086 0.000 0.635 130 A CB -0.652 18.246 19.000 -0.169 0.000 0.810 130 A HN 0.644 nan 8.150 nan 0.000 0.445 131 I N -0.343 120.207 120.570 -0.034 0.000 2.252 131 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 131 I C 1.854 177.992 176.117 0.036 0.000 1.102 131 I CA 1.256 62.571 61.300 0.025 0.000 1.385 131 I CB -0.420 37.580 38.000 0.001 0.000 1.064 131 I HN 0.207 nan 8.210 nan 0.000 0.414 132 D N 0.697 121.106 120.400 0.014 0.000 2.104 132 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 132 D C 2.203 178.515 176.300 0.020 0.000 0.994 132 D CA 1.052 55.064 54.000 0.020 0.000 0.830 132 D CB -0.312 40.496 40.800 0.014 0.000 0.959 132 D HN 0.003 nan 8.370 nan 0.000 0.452 133 R N 1.162 121.670 120.500 0.014 0.000 2.159 133 R HA -0.007 4.333 4.340 -0.000 0.000 0.237 133 R C 1.695 178.004 176.300 0.015 0.000 1.131 133 R CA 1.340 57.448 56.100 0.014 0.000 0.982 133 R CB -0.881 29.425 30.300 0.009 0.000 0.868 133 R HN 0.127 nan 8.270 nan 0.000 0.453 134 A N -0.188 122.644 122.820 0.020 0.000 2.119 134 A HA 0.327 4.647 4.320 -0.000 0.000 0.216 134 A C 1.083 178.680 177.584 0.021 0.000 1.152 134 A CA 0.912 52.962 52.037 0.021 0.000 0.708 134 A CB -0.434 18.585 19.000 0.033 0.000 0.805 134 A HN 0.525 nan 8.150 nan 0.000 0.460 135 A N -0.891 121.944 122.820 0.025 0.000 2.560 135 A HA -0.145 4.174 4.320 -0.000 0.000 0.299 135 A C 0.212 177.806 177.584 0.017 0.000 1.484 135 A CA 0.791 52.841 52.037 0.022 0.000 0.749 135 A CB -2.445 16.565 19.000 0.016 0.000 1.072 135 A HN 0.595 nan 8.150 nan 0.000 0.426 136 L N -0.237 121.000 121.223 0.022 0.000 2.490 136 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 136 L C -0.564 176.306 176.870 0.000 0.000 1.201 136 L CA -1.275 53.566 54.840 0.003 0.000 0.869 136 L CB 0.143 42.197 42.059 -0.007 0.000 1.123 136 L HN 0.242 nan 8.230 nan 0.000 0.484 137 P HA -0.176 nan 4.420 nan 0.000 0.218 137 P C 0.905 178.200 177.300 -0.009 0.000 1.149 137 P CA 1.031 64.127 63.100 -0.007 0.000 0.817 137 P CB 0.067 31.760 31.700 -0.012 0.000 0.785 138 Q N -0.607 119.180 119.800 -0.021 0.000 2.365 138 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 138 Q C -0.008 175.993 176.000 0.001 0.000 0.929 138 Q CA 0.335 56.127 55.803 -0.020 0.000 0.948 138 Q CB -0.357 28.354 28.738 -0.044 0.000 1.043 138 Q HN 0.084 nan 8.270 nan 0.000 0.505 139 V N 1.651 121.576 119.914 0.018 0.000 2.384 139 V HA 0.123 4.243 4.120 -0.000 0.000 0.287 139 V C 1.153 177.268 176.094 0.035 0.000 1.020 139 V CA -0.422 61.906 62.300 0.048 0.000 0.850 139 V CB 1.744 33.619 31.823 0.086 0.000 0.987 139 V HN -0.007 nan 8.190 nan 0.000 0.436 140 V N 3.781 123.714 119.914 0.031 0.000 2.535 140 V HA 0.361 4.481 4.120 -0.000 0.000 0.246 140 V C 1.105 177.212 176.094 0.022 0.000 1.045 140 V CA 1.618 63.931 62.300 0.022 0.000 1.058 140 V CB -0.220 31.614 31.823 0.018 0.000 0.689 140 V HN 0.980 nan 8.190 nan 0.000 0.461 141 G N -0.746 108.069 108.800 0.026 0.000 2.506 141 G HA2 0.540 4.500 3.960 -0.000 0.000 0.292 141 G HA3 0.540 4.500 3.960 -0.000 0.000 0.292 141 G C -0.973 173.936 174.900 0.015 0.000 1.425 141 G CA 0.221 45.333 45.100 0.019 0.000 0.788 141 G HN 0.227 nan 8.290 nan 0.000 0.490 142 T N -1.889 112.665 114.554 -0.000 0.000 2.906 142 T HA 0.777 5.127 4.350 -0.000 0.000 0.295 142 T C -0.923 173.754 174.700 -0.037 0.000 1.061 142 T CA -0.816 61.269 62.100 -0.025 0.000 1.000 142 T CB 1.975 70.815 68.868 -0.046 0.000 1.103 142 T HN 0.588 nan 8.240 nan 0.000 0.486 143 I N 1.533 122.068 120.570 -0.058 0.000 2.533 143 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 143 I C -0.000 176.037 176.117 -0.133 0.000 1.056 143 I CA -0.976 60.281 61.300 -0.072 0.000 1.057 143 I CB 1.436 39.409 38.000 -0.045 0.000 1.240 143 I HN 1.061 nan 8.210 nan 0.000 0.423 144 A N 4.535 127.220 122.820 -0.226 0.000 2.304 144 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 144 A C 0.425 177.791 177.584 -0.365 0.000 1.195 144 A CA -0.154 51.643 52.037 -0.400 0.000 0.826 144 A CB 1.213 19.750 19.000 -0.772 0.000 1.184 144 A HN 0.872 nan 8.150 nan 0.000 0.496 145 G N 0.582 109.262 108.800 -0.200 0.000 3.182 145 G HA2 0.321 4.281 3.960 -0.000 0.000 0.167 145 G HA3 0.321 4.281 3.960 -0.000 0.000 0.167 145 G C 0.458 175.362 174.900 0.007 0.000 1.537 145 G CA 0.861 45.932 45.100 -0.048 0.000 1.046 145 G HN 0.654 nan 8.290 nan 0.000 0.580 146 D N -1.185 119.244 120.400 0.049 0.000 2.369 146 D HA 0.022 4.662 4.640 -0.000 0.000 0.231 146 D C 1.234 177.563 176.300 0.049 0.000 0.967 146 D CA 1.241 55.295 54.000 0.091 0.000 0.905 146 D CB 0.296 41.135 40.800 0.065 0.000 1.044 146 D HN 0.286 nan 8.370 nan 0.000 0.487 147 D N -1.383 119.025 120.400 0.012 0.000 2.503 147 D HA 0.162 4.801 4.640 -0.000 0.000 0.218 147 D C -0.526 175.757 176.300 -0.028 0.000 1.183 147 D CA -0.089 53.910 54.000 -0.001 0.000 0.827 147 D CB 0.411 41.213 40.800 0.003 0.000 1.034 147 D HN -0.079 nan 8.370 nan 0.000 0.510 148 T N 0.583 115.109 114.554 -0.046 0.000 2.886 148 T HA 0.612 4.961 4.350 -0.000 0.000 0.292 148 T C -0.463 174.177 174.700 -0.099 0.000 1.012 148 T CA -0.541 61.522 62.100 -0.062 0.000 0.982 148 T CB 1.865 70.707 68.868 -0.044 0.000 1.018 148 T HN 0.002 nan 8.240 nan 0.000 0.451 149 I N 2.782 123.283 120.570 -0.115 0.000 2.498 149 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 149 I C -1.141 174.908 176.117 -0.114 0.000 1.032 149 I CA -1.050 60.166 61.300 -0.139 0.000 1.073 149 I CB 1.899 39.788 38.000 -0.186 0.000 1.251 149 I HN 0.259 nan 8.210 nan 0.000 0.426 150 L N 7.348 128.517 121.223 -0.089 0.000 2.275 150 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 150 L C -0.414 176.425 176.870 -0.051 0.000 1.046 150 L CA -0.296 54.510 54.840 -0.058 0.000 0.805 150 L CB 1.517 43.552 42.059 -0.039 0.000 1.193 150 L HN 0.275 nan 8.230 nan 0.000 0.426 151 V N 5.345 125.243 119.914 -0.027 0.000 2.448 151 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 151 V C -0.246 175.876 176.094 0.046 0.000 1.025 151 V CA -0.930 61.380 62.300 0.017 0.000 0.859 151 V CB 1.864 33.728 31.823 0.068 0.000 0.988 151 V HN 0.384 nan 8.190 nan 0.000 0.431 152 V N 4.247 124.184 119.914 0.040 0.000 2.406 152 V HA 0.607 4.727 4.120 -0.000 0.000 0.272 152 V C 0.775 176.895 176.094 0.044 0.000 1.043 152 V CA -0.338 61.983 62.300 0.034 0.000 0.915 152 V CB 1.288 33.124 31.823 0.021 0.000 0.988 152 V HN 1.004 nan 8.190 nan 0.000 0.466 153 A N 5.452 128.296 122.820 0.039 0.000 2.354 153 A HA 0.520 4.840 4.320 -0.000 0.000 0.269 153 A C 0.421 178.016 177.584 0.019 0.000 1.109 153 A CA -0.460 51.596 52.037 0.032 0.000 0.800 153 A CB 0.197 19.213 19.000 0.026 0.000 1.045 153 A HN 0.871 nan 8.150 nan 0.000 0.489 154 R N 2.130 122.638 120.500 0.013 0.000 2.267 154 R HA 0.182 4.522 4.340 -0.000 0.000 0.319 154 R C -0.524 175.778 176.300 0.003 0.000 1.067 154 R CA -0.144 55.960 56.100 0.007 0.000 0.936 154 R CB 0.215 30.518 30.300 0.005 0.000 1.006 154 R HN 0.820 nan 8.270 nan 0.000 0.452 155 E N 5.090 125.292 120.200 0.003 0.000 2.502 155 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 155 E C -1.509 175.090 176.600 -0.002 0.000 0.974 155 E CA -0.637 55.764 56.400 0.001 0.000 0.936 155 E CB 0.608 30.309 29.700 0.002 0.000 0.926 155 E HN 0.521 nan 8.360 nan 0.000 0.459 156 P HA 0.033 nan 4.420 nan 0.000 0.268 156 P C -0.564 176.733 177.300 -0.005 0.000 1.329 156 P CA -0.105 62.993 63.100 -0.003 0.000 0.899 156 P CB 0.428 32.125 31.700 -0.004 0.000 1.378 157 T N 1.607 116.156 114.554 -0.007 0.000 2.946 157 T HA 0.184 4.534 4.350 -0.000 0.000 0.312 157 T C 0.858 175.557 174.700 -0.002 0.000 1.066 157 T CA 0.612 62.706 62.100 -0.010 0.000 1.138 157 T CB 0.196 69.055 68.868 -0.015 0.000 1.014 157 T HN 0.301 nan 8.240 nan 0.000 0.544 158 T N -0.202 114.351 114.554 -0.001 0.000 2.936 158 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 158 T C 1.733 176.441 174.700 0.014 0.000 1.003 158 T CA -0.449 61.654 62.100 0.006 0.000 1.005 158 T CB 1.500 70.371 68.868 0.004 0.000 1.097 158 T HN 0.496 nan 8.240 nan 0.000 0.532 159 G N -0.052 108.762 108.800 0.022 0.000 2.432 159 G HA2 0.029 3.989 3.960 -0.000 0.000 0.219 159 G HA3 0.029 3.989 3.960 -0.000 0.000 0.219 159 G C 1.641 176.565 174.900 0.040 0.000 1.135 159 G CA 0.682 45.804 45.100 0.038 0.000 0.767 159 G HN 1.065 nan 8.290 nan 0.000 0.550 160 A N 0.390 123.225 122.820 0.025 0.000 1.930 160 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 160 A C 2.322 179.916 177.584 0.015 0.000 1.175 160 A CA 1.755 53.805 52.037 0.022 0.000 0.627 160 A CB -0.329 18.680 19.000 0.013 0.000 0.815 160 A HN 0.445 nan 8.150 nan 0.000 0.443 161 Q N -1.118 118.684 119.800 0.003 0.000 2.079 161 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 161 Q C 2.042 178.020 176.000 -0.036 0.000 0.974 161 Q CA 1.330 57.122 55.803 -0.018 0.000 0.840 161 Q CB -0.288 28.435 28.738 -0.024 0.000 0.898 161 Q HN 0.534 nan 8.270 nan 0.000 0.430 162 L N 0.664 121.875 121.223 -0.019 0.000 2.056 162 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 162 L C 2.188 179.080 176.870 0.037 0.000 1.078 162 L CA 1.902 56.714 54.840 -0.047 0.000 0.749 162 L CB -0.805 41.282 42.059 0.047 0.000 0.901 162 L HN 0.137 nan 8.230 nan 0.000 0.433 163 A N -0.720 122.179 122.820 0.130 0.000 1.908 163 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 163 A C 2.331 179.988 177.584 0.122 0.000 1.181 163 A CA 1.662 53.815 52.037 0.192 0.000 0.627 163 A CB -1.523 17.544 19.000 0.112 0.000 0.818 163 A HN 0.510 nan 8.150 nan 0.000 0.445 164 G N -1.179 107.646 108.800 0.040 0.000 2.408 164 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.217 164 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.217 164 G C 1.551 176.438 174.900 -0.022 0.000 1.150 164 G CA 1.125 46.233 45.100 0.013 0.000 0.776 164 G HN 0.375 nan 8.290 nan 0.000 0.542 165 M N -0.116 119.428 119.600 -0.094 0.000 2.080 165 M HA 0.001 4.480 4.480 -0.000 0.000 0.260 165 M C 2.268 178.450 176.300 -0.197 0.000 1.068 165 M CA 1.393 56.576 55.300 -0.196 0.000 1.109 165 M CB -0.619 31.779 32.600 -0.337 0.000 1.342 165 M HN 0.231 nan 8.290 nan 0.000 0.405 166 F N 0.974 120.916 119.950 -0.013 0.000 2.146 166 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 166 F C 2.496 178.288 175.800 -0.013 0.000 1.096 166 F CA 1.106 59.097 58.000 -0.015 0.000 1.275 166 F CB -0.968 38.022 39.000 -0.017 0.000 1.008 166 F HN 0.192 nan 8.300 nan 0.000 0.480 167 E N 0.599 120.897 120.200 0.164 0.000 2.086 167 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 167 E C 1.263 177.895 176.600 0.053 0.000 1.012 167 E CA 1.432 57.883 56.400 0.086 0.000 0.812 167 E CB -0.933 28.801 29.700 0.057 0.000 0.743 167 E HN 0.550 nan 8.360 nan 0.000 0.453 168 N N 0.044 118.762 118.700 0.029 0.000 2.617 168 N HA -0.029 4.710 4.740 -0.000 0.000 0.198 168 N C 1.044 176.562 175.510 0.015 0.000 1.317 168 N CA -0.108 52.948 53.050 0.011 0.000 0.892 168 N CB 0.168 38.648 38.487 -0.011 0.000 1.041 168 N HN 0.097 nan 8.380 nan 0.000 0.450 169 L N -1.413 119.833 121.223 0.038 0.000 3.227 169 L HA 0.179 4.518 4.340 -0.000 0.000 0.287 169 L C 1.051 177.948 176.870 0.045 0.000 1.161 169 L CA -0.322 54.542 54.840 0.040 0.000 1.048 169 L CB 0.350 42.443 42.059 0.057 0.000 1.541 169 L HN 0.049 nan 8.230 nan 0.000 0.590 170 R N 0.000 120.532 120.500 0.053 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.124 56.100 0.040 0.000 0.921 170 R CB 0.000 30.324 30.300 0.040 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535