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 3eff_1_M DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRLV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGHFVRHSEK AAEEAYTRTT RALHERFDRL ERMLDDNRR 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.656 174.600 0.093 0.000 1.055 22 S CA 0.000 58.260 58.200 0.100 0.000 1.107 22 S CB 0.000 63.291 63.200 0.152 0.000 0.593 23 A N 0.674 123.566 122.820 0.119 0.000 2.566 23 A HA 0.407 4.729 4.320 0.004 0.000 0.245 23 A C 1.202 178.826 177.584 0.067 0.000 1.056 23 A CA -0.155 51.886 52.037 0.007 0.000 0.757 23 A CB -0.388 18.601 19.000 -0.020 0.000 0.979 23 A HN 1.415 nan 8.150 nan 0.000 0.508 24 L N 3.439 124.629 121.223 -0.056 0.000 2.079 24 L HA -0.220 4.122 4.340 0.004 0.000 0.210 24 L C 2.442 179.365 176.870 0.087 0.000 1.081 24 L CA 2.866 57.709 54.840 0.005 0.000 0.752 24 L CB -0.987 41.041 42.059 -0.052 0.000 0.896 24 L HN 0.945 nan 8.230 nan 0.000 0.433 25 H N -4.573 114.390 119.070 -0.178 0.000 2.541 25 H HA -0.187 4.372 4.556 0.004 0.000 0.289 25 H C 1.453 176.799 175.328 0.029 0.000 1.054 25 H CA 1.131 57.053 56.048 -0.209 0.000 1.250 25 H CB -0.589 28.894 29.762 -0.465 0.000 1.369 25 H HN 0.568 nan 8.280 nan 0.000 0.578 26 W N 0.910 122.334 121.300 0.206 0.000 3.107 26 W HA 0.242 4.904 4.660 0.004 0.000 0.293 26 W C 1.988 178.520 176.519 0.023 0.000 1.239 26 W CA -0.738 56.621 57.345 0.023 0.000 1.653 26 W CB 0.536 30.008 29.460 0.020 0.000 1.068 26 W HN 0.048 nan 8.180 nan 0.000 0.615 27 R N 0.069 120.734 120.500 0.276 0.000 2.173 27 R HA 0.088 4.430 4.340 0.004 0.000 0.208 27 R C 2.171 178.532 176.300 0.103 0.000 1.035 27 R CA 1.107 57.297 56.100 0.149 0.000 1.004 27 R CB -0.150 30.213 30.300 0.105 0.000 0.917 27 R HN -0.006 nan 8.270 nan 0.000 0.462 28 A N 0.363 123.251 122.820 0.113 0.000 2.115 28 A HA 0.271 4.593 4.320 0.004 0.000 0.211 28 A C 1.980 179.605 177.584 0.068 0.000 1.169 28 A CA 0.775 52.854 52.037 0.071 0.000 0.787 28 A CB 0.107 19.143 19.000 0.060 0.000 0.858 28 A HN 0.288 nan 8.150 nan 0.000 0.474 29 A N -0.528 122.366 122.820 0.123 0.000 1.911 29 A HA 0.350 4.672 4.320 0.004 0.000 0.212 29 A C 2.241 179.840 177.584 0.024 0.000 1.189 29 A CA 1.331 53.424 52.037 0.093 0.000 0.639 29 A CB -1.063 18.073 19.000 0.227 0.000 0.839 29 A HN 0.606 nan 8.150 nan 0.000 0.449 30 G N -0.320 108.512 108.800 0.053 0.000 2.443 30 G HA2 0.101 4.063 3.960 0.004 0.000 0.219 30 G HA3 0.101 4.063 3.960 0.004 0.000 0.219 30 G C 1.616 176.506 174.900 -0.016 0.000 1.131 30 G CA 1.289 46.382 45.100 -0.012 0.000 0.775 30 G HN 0.686 nan 8.290 nan 0.000 0.547 31 A N 1.421 124.245 122.820 0.007 0.000 1.858 31 A HA 0.285 4.607 4.320 0.004 0.000 0.216 31 A C 2.777 180.345 177.584 -0.027 0.000 1.190 31 A CA 2.158 54.193 52.037 -0.004 0.000 0.617 31 A CB -0.873 18.133 19.000 0.009 0.000 0.827 31 A HN 0.779 nan 8.150 nan 0.000 0.443 32 A N -1.326 121.470 122.820 -0.040 0.000 2.121 32 A HA 0.005 4.327 4.320 0.004 0.000 0.218 32 A C 2.119 179.638 177.584 -0.107 0.000 1.154 32 A CA 2.035 54.028 52.037 -0.073 0.000 0.679 32 A CB -0.852 18.092 19.000 -0.093 0.000 0.795 32 A HN 0.447 nan 8.150 nan 0.000 0.458 33 T N -1.108 113.388 114.554 -0.097 0.000 2.976 33 T HA -0.003 4.349 4.350 0.004 0.000 0.257 33 T C 1.823 176.480 174.700 -0.072 0.000 1.051 33 T CA 1.250 63.283 62.100 -0.111 0.000 1.141 33 T CB -0.066 68.734 68.868 -0.114 0.000 0.881 33 T HN 0.160 nan 8.240 nan 0.000 0.461 34 V N 1.601 121.485 119.914 -0.051 0.000 2.407 34 V HA -0.003 4.119 4.120 0.004 0.000 0.245 34 V C 2.321 178.399 176.094 -0.025 0.000 1.041 34 V CA 0.976 63.256 62.300 -0.033 0.000 1.040 34 V CB -0.506 31.303 31.823 -0.023 0.000 0.671 34 V HN 0.312 nan 8.190 nan 0.000 0.455 35 L N -0.206 121.001 121.223 -0.027 0.000 2.191 35 L HA -0.090 4.252 4.340 0.004 0.000 0.212 35 L C 2.058 178.919 176.870 -0.015 0.000 1.103 35 L CA 1.665 56.494 54.840 -0.017 0.000 0.769 35 L CB -0.534 41.514 42.059 -0.018 0.000 0.908 35 L HN 0.302 nan 8.230 nan 0.000 0.438 36 L N -1.517 119.686 121.223 -0.032 0.000 2.023 36 L HA -0.098 4.245 4.340 0.004 0.000 0.205 36 L C 2.363 179.234 176.870 0.001 0.000 1.073 36 L CA 1.807 56.635 54.840 -0.021 0.000 0.745 36 L CB -0.745 41.274 42.059 -0.065 0.000 0.900 36 L HN 0.063 nan 8.230 nan 0.000 0.435 37 V N 0.301 120.210 119.914 -0.008 0.000 2.287 37 V HA -0.347 3.775 4.120 0.004 0.000 0.248 37 V C 2.571 178.676 176.094 0.018 0.000 1.053 37 V CA 2.346 64.649 62.300 0.006 0.000 1.027 37 V CB -0.673 31.147 31.823 -0.005 0.000 0.646 37 V HN 0.462 nan 8.190 nan 0.000 0.447 38 I N 0.022 120.598 120.570 0.010 0.000 2.194 38 I HA -0.241 3.932 4.170 0.004 0.000 0.246 38 I C 2.235 178.375 176.117 0.040 0.000 1.093 38 I CA 1.510 62.819 61.300 0.014 0.000 1.355 38 I CB -0.473 37.531 38.000 0.005 0.000 1.046 38 I HN 0.188 nan 8.210 nan 0.000 0.413 39 V N 0.667 120.606 119.914 0.042 0.000 2.871 39 V HA -0.117 4.005 4.120 0.004 0.000 0.256 39 V C 1.980 178.120 176.094 0.078 0.000 1.082 39 V CA 1.014 63.352 62.300 0.063 0.000 1.105 39 V CB -0.281 31.568 31.823 0.045 0.000 0.713 39 V HN 0.392 nan 8.190 nan 0.000 0.473 40 L N -0.741 120.519 121.223 0.061 0.000 2.591 40 L HA 0.170 4.512 4.340 0.004 0.000 0.228 40 L C 1.625 178.564 176.870 0.114 0.000 1.133 40 L CA 0.658 55.536 54.840 0.064 0.000 0.880 40 L CB -0.030 42.049 42.059 0.033 0.000 1.033 40 L HN 0.327 nan 8.230 nan 0.000 0.450 41 L N -1.855 119.439 121.223 0.119 0.000 2.749 41 L HA 0.261 4.603 4.340 0.004 0.000 0.242 41 L C 2.392 179.380 176.870 0.198 0.000 1.103 41 L CA 0.268 55.193 54.840 0.141 0.000 0.906 41 L CB -0.005 42.096 42.059 0.069 0.000 1.228 41 L HN 0.093 nan 8.230 nan 0.000 0.517 42 A N 0.621 123.554 122.820 0.188 0.000 1.878 42 A HA 0.082 4.404 4.320 0.004 0.000 0.213 42 A C 2.252 180.027 177.584 0.317 0.000 1.192 42 A CA 1.360 53.547 52.037 0.249 0.000 0.619 42 A CB -1.000 18.103 19.000 0.171 0.000 0.837 42 A HN 0.318 nan 8.150 nan 0.000 0.446 43 G N -0.609 108.387 108.800 0.328 0.000 2.448 43 G HA2 -0.060 3.902 3.960 0.004 0.000 0.219 43 G HA3 -0.060 3.902 3.960 0.004 0.000 0.219 43 G C 1.428 176.622 174.900 0.490 0.000 1.127 43 G CA 1.260 46.675 45.100 0.525 0.000 0.766 43 G HN 0.482 nan 8.290 nan 0.000 0.552 44 S N -1.171 114.777 115.700 0.414 0.000 2.593 44 S HA 0.143 4.615 4.470 0.004 0.000 0.217 44 S C 1.203 175.927 174.600 0.205 0.000 0.966 44 S CA -0.081 58.301 58.200 0.303 0.000 0.914 44 S CB -0.028 63.375 63.200 0.339 0.000 0.776 44 S HN 0.565 nan 8.310 nan 0.000 0.523 45 Y N 0.734 121.088 120.300 0.089 0.000 2.526 45 Y HA 0.419 4.972 4.550 0.004 0.000 0.265 45 Y C 1.225 177.115 175.900 -0.017 0.000 1.092 45 Y CA 0.101 58.290 58.100 0.149 0.000 1.277 45 Y CB 0.142 38.749 38.460 0.244 0.000 1.228 45 Y HN 0.106 nan 8.280 nan 0.000 0.507 46 L N -0.773 120.424 121.223 -0.043 0.000 2.349 46 L HA 0.288 4.630 4.340 0.004 0.000 0.200 46 L C 2.232 178.969 176.870 -0.222 0.000 1.064 46 L CA 0.802 55.566 54.840 -0.126 0.000 0.821 46 L CB -0.605 41.477 42.059 0.038 0.000 1.027 46 L HN 0.097 nan 8.230 nan 0.000 0.476 47 A N -0.265 122.381 122.820 -0.290 0.000 2.255 47 A HA 0.109 4.431 4.320 0.004 0.000 0.206 47 A C 1.880 179.135 177.584 -0.548 0.000 1.193 47 A CA 0.586 52.313 52.037 -0.518 0.000 0.794 47 A CB -0.466 17.822 19.000 -1.187 0.000 0.794 47 A HN 0.199 nan 8.150 nan 0.000 0.481 48 V N -1.275 118.325 119.914 -0.524 0.000 2.484 48 V HA -0.035 4.087 4.120 0.004 0.000 0.236 48 V C 2.128 177.963 176.094 -0.432 0.000 1.062 48 V CA 1.130 63.085 62.300 -0.576 0.000 1.081 48 V CB -0.619 30.576 31.823 -1.046 0.000 0.751 48 V HN 0.512 nan 8.190 nan 0.000 0.484 49 L N 1.136 122.096 121.223 -0.439 0.000 2.362 49 L HA 0.134 4.476 4.340 0.004 0.000 0.219 49 L C 2.035 178.816 176.870 -0.147 0.000 1.134 49 L CA 1.897 56.604 54.840 -0.221 0.000 0.807 49 L CB -0.646 41.316 42.059 -0.161 0.000 0.927 49 L HN 0.256 nan 8.230 nan 0.000 0.447 50 A N -1.750 120.970 122.820 -0.167 0.000 2.251 50 A HA 0.123 4.445 4.320 0.004 0.000 0.209 50 A C 1.356 178.880 177.584 -0.100 0.000 1.187 50 A CA 0.229 52.215 52.037 -0.084 0.000 0.823 50 A CB -0.215 18.757 19.000 -0.046 0.000 0.846 50 A HN 0.350 nan 8.150 nan 0.000 0.486 51 E N 0.418 120.528 120.200 -0.150 0.000 2.736 51 E HA 0.147 4.500 4.350 0.004 0.000 0.208 51 E C -0.604 175.932 176.600 -0.108 0.000 0.996 51 E CA 0.004 56.321 56.400 -0.138 0.000 1.104 51 E CB 0.197 29.779 29.700 -0.196 0.000 1.111 51 E HN 0.477 nan 8.360 nan 0.000 0.455 52 R N -0.260 120.190 120.500 -0.084 0.000 2.275 52 R HA 0.446 4.788 4.340 0.004 0.000 0.326 52 R C 0.567 176.838 176.300 -0.048 0.000 0.973 52 R CA -0.070 55.993 56.100 -0.061 0.000 0.854 52 R CB 1.218 31.488 30.300 -0.049 0.000 1.156 52 R HN 0.192 nan 8.270 nan 0.000 0.487 53 G N 1.406 110.179 108.800 -0.045 0.000 2.131 53 G HA2 -0.203 3.759 3.960 0.004 0.000 0.201 53 G HA3 -0.203 3.759 3.960 0.004 0.000 0.201 53 G C -0.202 174.671 174.900 -0.045 0.000 1.000 53 G CA -0.115 44.962 45.100 -0.039 0.000 0.680 53 G HN 0.762 nan 8.290 nan 0.000 0.514 54 A N -0.009 122.781 122.820 -0.049 0.000 2.337 54 A HA 0.873 5.195 4.320 0.004 0.000 0.329 54 A C -2.402 175.159 177.584 -0.037 0.000 1.146 54 A CA -1.702 50.305 52.037 -0.049 0.000 0.800 54 A CB 1.266 20.232 19.000 -0.056 0.000 1.220 54 A HN 0.060 nan 8.150 nan 0.000 0.472 55 P HA 0.272 nan 4.420 nan 0.000 0.260 55 P C 0.852 178.149 177.300 -0.006 0.000 1.207 55 P CA 1.950 65.039 63.100 -0.018 0.000 0.780 55 P CB 0.414 32.103 31.700 -0.017 0.000 0.789 56 G N 3.141 111.935 108.800 -0.011 0.000 2.160 56 G HA2 -0.142 3.820 3.960 0.004 0.000 0.244 56 G HA3 -0.142 3.820 3.960 0.004 0.000 0.244 56 G C 0.313 175.198 174.900 -0.025 0.000 1.022 56 G CA -0.144 44.953 45.100 -0.006 0.000 0.741 56 G HN 0.791 nan 8.290 nan 0.000 0.508 57 A N -0.125 122.670 122.820 -0.041 0.000 2.621 57 A HA 0.692 5.014 4.320 0.004 0.000 0.329 57 A C 1.084 178.617 177.584 -0.084 0.000 1.458 57 A CA 0.291 52.288 52.037 -0.066 0.000 1.052 57 A CB 0.266 19.227 19.000 -0.067 0.000 1.142 57 A HN 0.518 nan 8.150 nan 0.000 0.523 58 Q N 1.294 121.029 119.800 -0.108 0.000 2.339 58 Q HA 0.071 4.413 4.340 0.004 0.000 0.205 58 Q C 0.375 176.308 176.000 -0.112 0.000 0.925 58 Q CA 0.072 55.814 55.803 -0.103 0.000 0.898 58 Q CB 0.093 28.762 28.738 -0.115 0.000 1.013 58 Q HN 0.660 nan 8.270 nan 0.000 0.504 59 L N 2.952 124.086 121.223 -0.147 0.000 2.679 59 L HA 0.016 4.358 4.340 0.004 0.000 0.241 59 L C 0.796 177.550 176.870 -0.194 0.000 1.441 59 L CA 0.638 55.371 54.840 -0.178 0.000 1.181 59 L CB -0.474 41.422 42.059 -0.272 0.000 1.451 59 L HN 0.234 nan 8.230 nan 0.000 0.446 60 I N -3.456 117.034 120.570 -0.134 0.000 3.956 60 I HA 0.267 4.439 4.170 0.004 0.000 0.333 60 I C 0.053 176.117 176.117 -0.088 0.000 1.302 60 I CA -0.157 61.068 61.300 -0.124 0.000 1.122 60 I CB -0.085 37.871 38.000 -0.073 0.000 1.013 60 I HN 0.160 nan 8.210 nan 0.000 0.405 61 T N -0.194 114.320 114.554 -0.066 0.000 2.888 61 T HA 0.374 4.726 4.350 0.004 0.000 0.284 61 T C 0.211 174.929 174.700 0.031 0.000 1.017 61 T CA -0.274 61.853 62.100 0.045 0.000 1.022 61 T CB 1.728 70.634 68.868 0.064 0.000 1.013 61 T HN 0.024 nan 8.240 nan 0.000 0.465 62 Y N 1.688 122.010 120.300 0.037 0.000 2.184 62 Y HA 0.070 4.622 4.550 0.003 0.000 0.290 62 Y C -0.671 175.299 175.900 0.116 0.000 1.129 62 Y CA 0.663 58.813 58.100 0.082 0.000 1.144 62 Y CB -1.716 36.812 38.460 0.113 0.000 0.995 62 Y HN 0.534 nan 8.280 nan 0.000 0.513 63 P HA -0.159 nan 4.420 nan 0.000 0.220 63 P C 1.058 178.475 177.300 0.194 0.000 1.148 63 P CA 1.985 65.206 63.100 0.201 0.000 0.803 63 P CB -0.079 31.708 31.700 0.145 0.000 0.782 64 R N -0.622 119.973 120.500 0.158 0.000 2.119 64 R HA 0.174 4.516 4.340 0.004 0.000 0.222 64 R C 1.929 178.380 176.300 0.251 0.000 1.088 64 R CA 1.301 57.492 56.100 0.152 0.000 0.984 64 R CB -1.131 29.210 30.300 0.069 0.000 0.884 64 R HN -0.016 nan 8.270 nan 0.000 0.447 65 A N 1.248 124.191 122.820 0.205 0.000 2.123 65 A HA 0.068 4.390 4.320 0.004 0.000 0.214 65 A C 1.980 179.830 177.584 0.444 0.000 1.152 65 A CA 0.217 52.420 52.037 0.277 0.000 0.728 65 A CB -0.174 18.814 19.000 -0.020 0.000 0.814 65 A HN 0.297 nan 8.150 nan 0.000 0.464 66 L N -0.684 120.748 121.223 0.348 0.000 2.046 66 L HA -0.125 4.217 4.340 0.004 0.000 0.208 66 L C 2.215 179.282 176.870 0.328 0.000 1.077 66 L CA 1.929 56.959 54.840 0.316 0.000 0.747 66 L CB -0.531 41.686 42.059 0.264 0.000 0.896 66 L HN 0.753 nan 8.230 nan 0.000 0.432 67 W N -1.202 120.207 121.300 0.182 0.000 2.518 67 W HA -0.210 4.452 4.660 0.003 0.000 0.273 67 W C 2.067 178.681 176.519 0.159 0.000 1.247 67 W CA 0.819 58.250 57.345 0.142 0.000 1.288 67 W CB -0.749 28.792 29.460 0.136 0.000 1.107 67 W HN 0.472 nan 8.180 nan 0.000 0.586 68 W N 2.876 124.332 121.300 0.259 0.000 2.355 68 W HA -0.247 4.415 4.660 0.004 0.000 0.309 68 W C 2.768 179.299 176.519 0.021 0.000 1.206 68 W CA 3.767 61.210 57.345 0.164 0.000 1.284 68 W CB -0.759 28.798 29.460 0.162 0.000 1.145 68 W HN -0.081 nan 8.180 nan 0.000 0.502 69 S N -0.196 115.431 115.700 -0.122 0.000 2.447 69 S HA -0.163 4.309 4.470 0.004 0.000 0.233 69 S C 1.653 176.009 174.600 -0.405 0.000 1.006 69 S CA 1.380 59.279 58.200 -0.502 0.000 0.957 69 S CB -0.893 62.307 63.200 0.000 0.000 0.773 69 S HN 0.166 nan 8.310 nan 0.000 0.507 70 V N 3.473 123.187 119.914 -0.334 0.000 2.283 70 V HA -0.156 3.966 4.120 0.004 0.000 0.243 70 V C 2.846 178.633 176.094 -0.512 0.000 1.039 70 V CA 1.964 64.032 62.300 -0.387 0.000 1.016 70 V CB -0.920 30.632 31.823 -0.451 0.000 0.650 70 V HN 0.777 nan 8.190 nan 0.000 0.449 71 E N 0.021 119.838 120.200 -0.638 0.000 2.338 71 E HA -0.176 4.176 4.350 0.004 0.000 0.197 71 E C 1.832 178.162 176.600 -0.449 0.000 1.007 71 E CA 1.623 57.688 56.400 -0.558 0.000 0.849 71 E CB -0.427 28.997 29.700 -0.459 0.000 0.774 71 E HN 0.554 nan 8.360 nan 0.000 0.506 72 T N 0.814 115.048 114.554 -0.534 0.000 2.852 72 T HA 0.081 4.433 4.350 0.004 0.000 0.256 72 T C 2.025 176.504 174.700 -0.368 0.000 1.038 72 T CA 1.031 62.824 62.100 -0.511 0.000 1.141 72 T CB -0.111 68.264 68.868 -0.822 0.000 0.869 72 T HN 0.379 nan 8.240 nan 0.000 0.439 73 A N 2.108 124.719 122.820 -0.348 0.000 1.841 73 A HA -0.090 4.232 4.320 0.004 0.000 0.214 73 A C 2.485 179.867 177.584 -0.336 0.000 1.195 73 A CA 2.103 53.990 52.037 -0.251 0.000 0.611 73 A CB -1.322 17.585 19.000 -0.154 0.000 0.835 73 A HN 0.573 nan 8.150 nan 0.000 0.443 74 T N -1.364 112.943 114.554 -0.411 0.000 3.227 74 T HA 0.113 4.466 4.350 0.004 0.000 0.257 74 T C 0.735 175.205 174.700 -0.383 0.000 1.162 74 T CA 1.197 62.999 62.100 -0.497 0.000 1.051 74 T CB -1.772 66.816 68.868 -0.467 0.000 0.953 74 T HN 1.499 nan 8.240 nan 0.000 0.535 75 T N -1.015 113.344 114.554 -0.325 0.000 3.433 75 T HA -0.178 4.174 4.350 0.004 0.000 0.412 75 T C 0.699 175.253 174.700 -0.243 0.000 0.768 75 T CA 0.472 62.419 62.100 -0.254 0.000 2.077 75 T CB -2.582 66.165 68.868 -0.201 0.000 1.700 75 T HN 0.361 nan 8.240 nan 0.000 0.666 76 V N 0.551 120.292 119.914 -0.288 0.000 2.908 76 V HA 0.456 4.579 4.120 0.004 0.000 0.240 76 V C 2.400 178.372 176.094 -0.203 0.000 1.117 76 V CA 0.710 62.831 62.300 -0.298 0.000 1.133 76 V CB -0.592 30.943 31.823 -0.481 0.000 0.857 76 V HN 1.661 nan 8.190 nan 0.000 0.478 77 G N -0.147 108.552 108.800 -0.168 0.000 2.386 77 G HA2 -0.332 3.630 3.960 0.004 0.000 0.295 77 G HA3 -0.332 3.630 3.960 0.004 0.000 0.295 77 G C 0.450 175.441 174.900 0.153 0.000 0.979 77 G CA 0.922 46.014 45.100 -0.013 0.000 1.193 77 G HN 0.541 nan 8.290 nan 0.000 0.508 78 Y N -0.158 120.231 120.300 0.148 0.000 2.228 78 Y HA -0.090 4.462 4.550 0.003 0.000 0.285 78 Y C 2.498 178.527 175.900 0.215 0.000 1.178 78 Y CA 1.087 59.305 58.100 0.197 0.000 1.202 78 Y CB 0.145 38.791 38.460 0.310 0.000 0.974 78 Y HN 1.275 nan 8.280 nan 0.000 0.527 79 G N 0.482 109.568 108.800 0.477 0.000 2.203 79 G HA2 -0.239 3.723 3.960 0.004 0.000 0.231 79 G HA3 -0.239 3.723 3.960 0.004 0.000 0.231 79 G C 0.090 175.262 174.900 0.453 0.000 1.058 79 G CA 0.446 45.881 45.100 0.559 0.000 0.781 79 G HN 0.570 nan 8.290 nan 0.000 0.496 80 D N -1.194 119.379 120.400 0.288 0.000 2.473 80 D HA 0.152 4.794 4.640 0.004 0.000 0.242 80 D C 0.867 177.091 176.300 -0.127 0.000 1.106 80 D CA 0.104 54.126 54.000 0.037 0.000 0.854 80 D CB 0.370 41.197 40.800 0.045 0.000 1.192 80 D HN 0.463 nan 8.370 nan 0.000 0.503 81 L N 1.386 122.628 121.223 0.033 0.000 2.406 81 L HA 0.491 4.833 4.340 0.004 0.000 0.270 81 L C -1.540 175.507 176.870 0.294 0.000 0.982 81 L CA -1.058 53.807 54.840 0.041 0.000 0.843 81 L CB 1.501 43.710 42.059 0.250 0.000 1.225 81 L HN 0.039 nan 8.230 nan 0.000 0.412 82 Y N 2.596 123.022 120.300 0.210 0.000 2.702 82 Y HA 0.671 5.223 4.550 0.003 0.000 0.336 82 Y C -3.150 172.757 175.900 0.011 0.000 1.203 82 Y CA -2.536 55.705 58.100 0.235 0.000 1.072 82 Y CB 0.411 39.076 38.460 0.342 0.000 1.327 82 Y HN 0.219 nan 8.280 nan 0.000 0.456 83 P HA 0.346 nan 4.420 nan 0.000 0.274 83 P C 0.188 177.587 177.300 0.164 0.000 1.256 83 P CA 0.115 63.261 63.100 0.077 0.000 0.795 83 P CB 2.317 34.024 31.700 0.012 0.000 1.038 84 V N -4.771 115.183 119.914 0.067 0.000 3.509 84 V HA 0.146 4.268 4.120 0.004 0.000 0.286 84 V C 0.682 176.776 176.094 -0.000 0.000 1.618 84 V CA 0.356 62.689 62.300 0.055 0.000 1.088 84 V CB -0.519 31.336 31.823 0.054 0.000 0.909 84 V HN 0.644 nan 8.190 nan 0.000 0.429 85 T N -1.378 113.164 114.554 -0.019 0.000 2.810 85 T HA 0.578 4.930 4.350 0.004 0.000 0.277 85 T C 0.806 175.471 174.700 -0.059 0.000 0.973 85 T CA 0.345 62.405 62.100 -0.066 0.000 0.949 85 T CB 2.192 71.018 68.868 -0.071 0.000 1.075 85 T HN 0.195 nan 8.240 nan 0.000 0.537 86 L N -1.048 120.070 121.223 -0.175 0.000 2.202 86 L HA 0.379 4.721 4.340 0.004 0.000 0.205 86 L C 2.074 179.051 176.870 0.180 0.000 1.083 86 L CA 0.853 55.592 54.840 -0.169 0.000 0.790 86 L CB -0.701 41.016 42.059 -0.570 0.000 0.942 86 L HN 0.808 nan 8.230 nan 0.000 0.452 87 W N -1.080 120.218 121.300 -0.003 0.000 2.576 87 W HA 0.132 4.792 4.660 0.001 0.000 0.270 87 W C 2.108 178.623 176.519 -0.007 0.000 1.255 87 W CA 0.144 57.486 57.345 -0.003 0.000 1.314 87 W CB -0.154 29.297 29.460 -0.014 0.000 1.101 87 W HN 0.287 nan 8.180 nan 0.000 0.595 88 G N 0.462 109.382 108.800 0.201 0.000 2.650 88 G HA2 -0.113 3.849 3.960 0.004 0.000 0.214 88 G HA3 -0.113 3.849 3.960 0.004 0.000 0.214 88 G C 1.493 176.460 174.900 0.113 0.000 1.136 88 G CA 0.161 45.306 45.100 0.074 0.000 0.789 88 G HN 0.172 nan 8.290 nan 0.000 0.536 89 R N -0.678 119.916 120.500 0.157 0.000 2.206 89 R HA 0.306 4.649 4.340 0.004 0.000 0.198 89 R C 2.262 178.674 176.300 0.186 0.000 0.986 89 R CA -0.108 56.096 56.100 0.173 0.000 1.029 89 R CB -0.122 30.253 30.300 0.126 0.000 0.966 89 R HN 0.287 nan 8.270 nan 0.000 0.487 90 L N 0.360 121.705 121.223 0.203 0.000 2.141 90 L HA -0.110 4.232 4.340 0.004 0.000 0.209 90 L C 2.033 178.989 176.870 0.144 0.000 1.094 90 L CA 0.885 55.825 54.840 0.167 0.000 0.763 90 L CB -0.201 41.962 42.059 0.174 0.000 0.908 90 L HN 0.005 nan 8.230 nan 0.000 0.437 91 V N -0.380 119.638 119.914 0.173 0.000 2.719 91 V HA -0.098 4.024 4.120 0.004 0.000 0.252 91 V C 2.574 178.850 176.094 0.304 0.000 1.065 91 V CA 1.343 63.760 62.300 0.194 0.000 1.086 91 V CB -0.376 31.550 31.823 0.172 0.000 0.700 91 V HN 0.415 nan 8.190 nan 0.000 0.467 92 A N 0.235 123.277 122.820 0.371 0.000 1.872 92 A HA -0.096 4.226 4.320 0.004 0.000 0.214 92 A C 2.316 179.989 177.584 0.150 0.000 1.187 92 A CA 1.726 54.031 52.037 0.446 0.000 0.614 92 A CB -0.586 18.758 19.000 0.574 0.000 0.826 92 A HN 0.312 nan 8.150 nan 0.000 0.442 93 V N -0.043 119.946 119.914 0.125 0.000 2.490 93 V HA -0.202 3.920 4.120 0.004 0.000 0.250 93 V C 2.429 178.546 176.094 0.038 0.000 1.061 93 V CA 1.836 64.170 62.300 0.057 0.000 1.064 93 V CB -0.751 31.108 31.823 0.061 0.000 0.670 93 V HN 0.344 nan 8.190 nan 0.000 0.461 94 V N -0.411 119.541 119.914 0.064 0.000 2.809 94 V HA -0.126 3.996 4.120 0.004 0.000 0.256 94 V C 2.213 178.325 176.094 0.030 0.000 1.080 94 V CA 1.358 63.687 62.300 0.048 0.000 1.102 94 V CB 0.044 31.906 31.823 0.065 0.000 0.705 94 V HN 0.456 nan 8.190 nan 0.000 0.475 95 V N -0.743 119.180 119.914 0.015 0.000 2.878 95 V HA -0.106 4.017 4.120 0.004 0.000 0.250 95 V C 2.121 178.152 176.094 -0.104 0.000 1.075 95 V CA 1.261 63.529 62.300 -0.052 0.000 1.096 95 V CB -0.276 31.459 31.823 -0.146 0.000 0.724 95 V HN 0.453 nan 8.190 nan 0.000 0.467 96 M N -0.344 119.198 119.600 -0.097 0.000 2.077 96 M HA -0.106 4.377 4.480 0.004 0.000 0.261 96 M C 2.219 178.480 176.300 -0.065 0.000 1.070 96 M CA 1.648 56.883 55.300 -0.108 0.000 1.125 96 M CB -0.599 31.951 32.600 -0.084 0.000 1.339 96 M HN 0.190 nan 8.290 nan 0.000 0.409 97 V N 0.684 120.580 119.914 -0.031 0.000 2.407 97 V HA -0.213 3.909 4.120 0.004 0.000 0.248 97 V C 2.696 178.794 176.094 0.006 0.000 1.055 97 V CA 1.862 64.156 62.300 -0.010 0.000 1.049 97 V CB -1.402 30.422 31.823 0.002 0.000 0.662 97 V HN 0.520 nan 8.190 nan 0.000 0.455 98 A N 0.724 123.548 122.820 0.007 0.000 1.933 98 A HA -0.084 4.238 4.320 0.004 0.000 0.218 98 A C 2.402 180.023 177.584 0.062 0.000 1.175 98 A CA 1.958 54.010 52.037 0.026 0.000 0.628 98 A CB -1.130 17.883 19.000 0.022 0.000 0.814 98 A HN 0.519 nan 8.150 nan 0.000 0.444 99 G N 0.225 109.053 108.800 0.046 0.000 2.414 99 G HA2 -0.182 3.780 3.960 0.004 0.000 0.215 99 G HA3 -0.182 3.780 3.960 0.004 0.000 0.215 99 G C 1.515 176.530 174.900 0.192 0.000 1.188 99 G CA 1.085 46.255 45.100 0.117 0.000 0.783 99 G HN 0.474 nan 8.290 nan 0.000 0.537 100 I N 1.030 121.629 120.570 0.049 0.000 2.194 100 I HA -0.217 3.955 4.170 0.004 0.000 0.246 100 I C 2.951 179.133 176.117 0.109 0.000 1.093 100 I CA 1.596 62.927 61.300 0.052 0.000 1.355 100 I CB -0.638 37.363 38.000 0.002 0.000 1.046 100 I HN 0.120 nan 8.210 nan 0.000 0.413 101 T N -0.101 114.504 114.554 0.085 0.000 2.737 101 T HA -0.132 4.220 4.350 0.004 0.000 0.265 101 T C 2.081 176.818 174.700 0.061 0.000 1.038 101 T CA 1.740 63.876 62.100 0.059 0.000 1.144 101 T CB -0.197 68.692 68.868 0.034 0.000 0.866 101 T HN 0.281 nan 8.240 nan 0.000 0.434 102 S N 0.699 116.451 115.700 0.086 0.000 2.419 102 S HA 0.027 4.499 4.470 0.004 0.000 0.233 102 S C 1.319 175.792 174.600 -0.212 0.000 1.016 102 S CA 0.909 59.073 58.200 -0.059 0.000 0.974 102 S CB -0.296 62.847 63.200 -0.096 0.000 0.786 102 S HN 0.454 nan 8.310 nan 0.000 0.492 103 F N 0.342 120.270 119.950 -0.036 0.000 2.717 103 F HA 0.344 4.873 4.527 0.003 0.000 0.297 103 F C 2.298 178.082 175.800 -0.026 0.000 1.113 103 F CA -0.074 57.906 58.000 -0.034 0.000 1.319 103 F CB -0.717 38.256 39.000 -0.044 0.000 1.097 103 F HN 0.203 nan 8.300 nan 0.000 0.595 104 G N 0.153 109.039 108.800 0.143 0.000 2.511 104 G HA2 -0.122 3.840 3.960 0.004 0.000 0.217 104 G HA3 -0.122 3.840 3.960 0.004 0.000 0.217 104 G C 1.633 176.554 174.900 0.035 0.000 1.133 104 G CA 0.455 45.600 45.100 0.076 0.000 0.792 104 G HN 0.382 nan 8.290 nan 0.000 0.539 105 L N 0.287 121.518 121.223 0.013 0.000 2.162 105 L HA 0.128 4.470 4.340 0.004 0.000 0.205 105 L C 2.597 179.449 176.870 -0.029 0.000 1.086 105 L CA 0.544 55.377 54.840 -0.012 0.000 0.778 105 L CB 0.061 42.106 42.059 -0.024 0.000 0.928 105 L HN 0.047 nan 8.230 nan 0.000 0.446 106 V N -0.336 119.547 119.914 -0.052 0.000 2.809 106 V HA -0.186 3.936 4.120 0.004 0.000 0.256 106 V C 2.377 178.449 176.094 -0.036 0.000 1.080 106 V CA 1.994 64.254 62.300 -0.067 0.000 1.102 106 V CB -0.555 31.186 31.823 -0.136 0.000 0.705 106 V HN 0.491 nan 8.190 nan 0.000 0.475 107 T N 0.352 114.905 114.554 -0.002 0.000 2.937 107 T HA 0.046 4.399 4.350 0.004 0.000 0.260 107 T C 1.929 176.616 174.700 -0.021 0.000 1.051 107 T CA 1.242 63.349 62.100 0.011 0.000 1.141 107 T CB -0.159 68.740 68.868 0.051 0.000 0.879 107 T HN 0.525 nan 8.240 nan 0.000 0.459 108 A N 0.797 123.606 122.820 -0.018 0.000 2.208 108 A HA 0.537 4.859 4.320 0.004 0.000 0.209 108 A C 2.306 179.858 177.584 -0.055 0.000 1.161 108 A CA 1.019 53.040 52.037 -0.026 0.000 0.782 108 A CB -0.473 18.523 19.000 -0.007 0.000 0.816 108 A HN 0.451 nan 8.150 nan 0.000 0.477 109 A N -0.505 122.277 122.820 -0.063 0.000 2.081 109 A HA 0.269 4.591 4.320 0.004 0.000 0.214 109 A C 1.865 179.375 177.584 -0.125 0.000 1.158 109 A CA 0.583 52.585 52.037 -0.058 0.000 0.724 109 A CB -0.289 18.692 19.000 -0.031 0.000 0.826 109 A HN 0.425 nan 8.150 nan 0.000 0.463 110 L N -0.938 120.145 121.223 -0.234 0.000 2.313 110 L HA -0.031 4.311 4.340 0.004 0.000 0.214 110 L C 2.813 179.030 176.870 -1.089 0.000 1.119 110 L CA 0.773 55.289 54.840 -0.540 0.000 0.809 110 L CB -0.339 41.485 42.059 -0.392 0.000 0.933 110 L HN 0.404 nan 8.230 nan 0.000 0.449 111 A N -0.471 122.029 122.820 -0.534 0.000 2.066 111 A HA -0.114 4.209 4.320 0.004 0.000 0.218 111 A C 2.297 179.784 177.584 -0.162 0.000 1.157 111 A CA 1.642 53.493 52.037 -0.310 0.000 0.670 111 A CB -0.588 18.377 19.000 -0.058 0.000 0.804 111 A HN 0.298 nan 8.150 nan 0.000 0.453 112 T N -2.044 112.432 114.554 -0.130 0.000 2.867 112 T HA -0.157 4.196 4.350 0.004 0.000 0.268 112 T C 1.195 175.884 174.700 -0.019 0.000 1.057 112 T CA 1.219 63.296 62.100 -0.038 0.000 1.136 112 T CB -0.262 68.609 68.868 0.005 0.000 0.874 112 T HN 0.731 nan 8.240 nan 0.000 0.466 113 W N -0.003 121.171 121.300 -0.209 0.000 3.290 113 W HA 0.415 5.077 4.660 0.004 0.000 0.287 113 W C 1.185 177.853 176.519 0.247 0.000 1.288 113 W CA -0.461 56.858 57.345 -0.043 0.000 1.725 113 W CB -0.083 29.340 29.460 -0.062 0.000 1.103 113 W HN 0.303 nan 8.180 nan 0.000 0.670 114 F N -2.597 117.461 119.950 0.179 0.000 2.480 114 F HA -0.030 4.499 4.527 0.004 0.000 0.280 114 F C 1.737 177.568 175.800 0.051 0.000 1.002 114 F CA 0.178 58.249 58.000 0.119 0.000 1.325 114 F CB -0.560 38.506 39.000 0.110 0.000 1.134 114 F HN -0.479 nan 8.300 nan 0.000 0.646 115 V N 0.289 120.339 119.914 0.226 0.000 3.461 115 V HA -0.012 4.110 4.120 0.004 0.000 0.267 115 V C 2.140 178.261 176.094 0.044 0.000 1.186 115 V CA 1.454 63.821 62.300 0.113 0.000 1.154 115 V CB -0.753 31.119 31.823 0.081 0.000 0.802 115 V HN 0.470 nan 8.190 nan 0.000 0.474 116 G N -0.486 108.321 108.800 0.013 0.000 2.777 116 G HA2 -0.095 3.868 3.960 0.004 0.000 0.211 116 G HA3 -0.095 3.868 3.960 0.004 0.000 0.211 116 G C 1.563 176.399 174.900 -0.107 0.000 1.149 116 G CA -0.138 44.910 45.100 -0.086 0.000 0.785 116 G HN 0.401 nan 8.290 nan 0.000 0.536 117 R N 0.261 120.740 120.500 -0.036 0.000 2.317 117 R HA 0.142 4.484 4.340 0.004 0.000 0.208 117 R C 2.048 178.358 176.300 0.016 0.000 0.914 117 R CA 0.537 56.620 56.100 -0.029 0.000 1.060 117 R CB 0.109 30.427 30.300 0.031 0.000 1.015 117 R HN 0.557 nan 8.270 nan 0.000 0.498 118 E N -0.257 119.960 120.200 0.028 0.000 2.216 118 E HA -0.107 4.245 4.350 0.004 0.000 0.192 118 E C 1.218 177.841 176.600 0.038 0.000 0.973 118 E CA 0.263 56.689 56.400 0.045 0.000 0.851 118 E CB 0.271 29.999 29.700 0.047 0.000 0.804 118 E HN 0.136 nan 8.360 nan 0.000 0.477 119 Q N 0.687 120.492 119.800 0.008 0.000 2.084 119 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 119 Q C 1.838 177.845 176.000 0.011 0.000 0.978 119 Q CA 1.211 57.014 55.803 0.000 0.000 0.844 119 Q CB -0.037 28.682 28.738 -0.032 0.000 0.898 119 Q HN 0.405 nan 8.270 nan 0.000 0.426 120 E N 0.180 120.375 120.200 -0.008 0.000 2.358 120 E HA -0.113 4.239 4.350 0.004 0.000 0.195 120 E C 1.867 178.512 176.600 0.074 0.000 1.010 120 E CA 0.461 56.860 56.400 -0.003 0.000 0.856 120 E CB -0.007 29.660 29.700 -0.056 0.000 0.795 120 E HN 0.336 nan 8.360 nan 0.000 0.504 121 R N 0.628 121.182 120.500 0.091 0.000 2.189 121 R HA 0.041 4.384 4.340 0.004 0.000 0.203 121 R C 2.338 178.769 176.300 0.218 0.000 1.012 121 R CA 1.089 57.275 56.100 0.143 0.000 1.015 121 R CB 0.011 30.379 30.300 0.115 0.000 0.938 121 R HN 0.037 nan 8.270 nan 0.000 0.472 122 R N 0.309 120.907 120.500 0.164 0.000 2.173 122 R HA 0.171 4.513 4.340 0.004 0.000 0.208 122 R C 2.179 178.587 176.300 0.180 0.000 1.035 122 R CA 1.077 57.277 56.100 0.167 0.000 1.004 122 R CB -1.278 29.065 30.300 0.071 0.000 0.917 122 R HN 0.490 nan 8.270 nan 0.000 0.462 123 G N -1.494 107.390 108.800 0.140 0.000 2.494 123 G HA2 -0.137 3.825 3.960 0.004 0.000 0.216 123 G HA3 -0.137 3.825 3.960 0.004 0.000 0.216 123 G C 1.268 176.278 174.900 0.183 0.000 1.140 123 G CA 0.674 45.846 45.100 0.120 0.000 0.801 123 G HN 0.730 nan 8.290 nan 0.000 0.536 124 H N -1.530 117.582 119.070 0.071 0.000 2.547 124 H HA 0.226 4.784 4.556 0.004 0.000 0.266 124 H C 1.318 176.671 175.328 0.040 0.000 0.988 124 H CA -0.312 55.752 56.048 0.028 0.000 1.147 124 H CB 0.200 29.948 29.762 -0.022 0.000 1.365 124 H HN 0.323 nan 8.280 nan 0.000 0.589 125 F N -0.011 120.002 119.950 0.106 0.000 2.453 125 F HA -0.042 4.487 4.527 0.004 0.000 0.284 125 F C 2.298 178.138 175.800 0.067 0.000 1.065 125 F CA 0.706 58.739 58.000 0.055 0.000 1.411 125 F CB -0.331 38.690 39.000 0.034 0.000 1.131 125 F HN 0.067 nan 8.300 nan 0.000 0.582 126 V N -0.980 119.117 119.914 0.306 0.000 2.720 126 V HA -0.149 3.973 4.120 0.004 0.000 0.256 126 V C 2.441 178.622 176.094 0.144 0.000 1.082 126 V CA 1.297 63.702 62.300 0.175 0.000 1.101 126 V CB -0.745 31.139 31.823 0.100 0.000 0.693 126 V HN 0.158 nan 8.190 nan 0.000 0.479 127 R N 0.396 120.995 120.500 0.165 0.000 2.060 127 R HA -0.107 4.235 4.340 0.004 0.000 0.225 127 R C 2.420 178.795 176.300 0.125 0.000 1.155 127 R CA 2.193 58.374 56.100 0.134 0.000 0.930 127 R CB -1.192 29.210 30.300 0.170 0.000 0.829 127 R HN 0.732 nan 8.270 nan 0.000 0.433 128 H N 1.053 120.144 119.070 0.035 0.000 2.394 128 H HA -0.123 4.436 4.556 0.004 0.000 0.297 128 H C 1.989 177.344 175.328 0.045 0.000 1.113 128 H CA 2.563 58.608 56.048 -0.006 0.000 1.277 128 H CB -0.080 29.609 29.762 -0.122 0.000 1.370 128 H HN 0.282 nan 8.280 nan 0.000 0.506 129 S N -0.810 114.909 115.700 0.032 0.000 2.387 129 S HA -0.147 4.325 4.470 0.004 0.000 0.226 129 S C 2.150 176.728 174.600 -0.037 0.000 1.026 129 S CA 1.059 59.254 58.200 -0.010 0.000 0.972 129 S CB -0.185 63.098 63.200 0.138 0.000 0.814 129 S HN 0.672 nan 8.310 nan 0.000 0.477 130 E N 1.391 121.593 120.200 0.003 0.000 2.152 130 E HA -0.076 4.276 4.350 0.004 0.000 0.192 130 E C 1.906 178.495 176.600 -0.018 0.000 0.983 130 E CA 0.664 57.061 56.400 -0.005 0.000 0.818 130 E CB -0.012 29.696 29.700 0.014 0.000 0.758 130 E HN 0.571 nan 8.360 nan 0.000 0.467 131 K N 0.254 120.636 120.400 -0.030 0.000 2.025 131 K HA -0.063 4.259 4.320 0.004 0.000 0.207 131 K C 2.211 178.777 176.600 -0.056 0.000 1.049 131 K CA 1.025 57.296 56.287 -0.027 0.000 0.933 131 K CB -0.142 32.352 32.500 -0.010 0.000 0.714 131 K HN 0.072 nan 8.250 nan 0.000 0.438 132 A N 1.623 124.360 122.820 -0.138 0.000 1.978 132 A HA -0.176 4.146 4.320 0.004 0.000 0.220 132 A C 2.288 179.843 177.584 -0.049 0.000 1.170 132 A CA 2.010 53.970 52.037 -0.129 0.000 0.636 132 A CB -0.624 18.241 19.000 -0.226 0.000 0.810 132 A HN 0.366 nan 8.150 nan 0.000 0.448 133 A N -0.363 122.437 122.820 -0.034 0.000 1.826 133 A HA -0.087 4.235 4.320 0.004 0.000 0.214 133 A C 1.812 179.426 177.584 0.050 0.000 1.212 133 A CA 1.295 53.335 52.037 0.005 0.000 0.605 133 A CB -0.773 18.220 19.000 -0.012 0.000 0.861 133 A HN 0.529 nan 8.150 nan 0.000 0.447 134 E N -0.100 120.126 120.200 0.043 0.000 2.200 134 E HA -0.302 4.050 4.350 0.004 0.000 0.211 134 E C 1.976 178.652 176.600 0.126 0.000 1.048 134 E CA 1.856 58.314 56.400 0.098 0.000 0.851 134 E CB -0.296 29.439 29.700 0.058 0.000 0.747 134 E HN 0.711 nan 8.360 nan 0.000 0.462 135 E N 0.240 120.478 120.200 0.063 0.000 2.001 135 E HA -0.218 4.134 4.350 0.004 0.000 0.195 135 E C 2.210 178.840 176.600 0.050 0.000 1.002 135 E CA 0.853 57.279 56.400 0.043 0.000 0.819 135 E CB -0.251 29.460 29.700 0.018 0.000 0.769 135 E HN 0.254 nan 8.360 nan 0.000 0.454 136 A N 1.328 124.178 122.820 0.050 0.000 1.882 136 A HA -0.301 4.021 4.320 0.004 0.000 0.220 136 A C 2.111 179.742 177.584 0.078 0.000 1.253 136 A CA 2.305 54.373 52.037 0.052 0.000 0.664 136 A CB -1.328 17.703 19.000 0.052 0.000 0.838 136 A HN 0.493 nan 8.150 nan 0.000 0.460 137 Y N 0.213 120.511 120.300 -0.004 0.000 2.006 137 Y HA -0.227 4.326 4.550 0.004 0.000 0.266 137 Y C 2.832 178.735 175.900 0.005 0.000 1.133 137 Y CA 2.848 60.949 58.100 0.002 0.000 1.098 137 Y CB -1.227 37.233 38.460 0.001 0.000 0.969 137 Y HN 0.301 nan 8.280 nan 0.000 0.482 138 T N 0.806 115.296 114.554 -0.106 0.000 2.620 138 T HA -0.254 4.099 4.350 0.004 0.000 0.267 138 T C 1.901 176.482 174.700 -0.199 0.000 1.044 138 T CA 2.084 64.041 62.100 -0.238 0.000 1.161 138 T CB -0.284 68.594 68.868 0.017 0.000 0.862 138 T HN 0.308 nan 8.240 nan 0.000 0.438 139 R N 0.664 121.109 120.500 -0.092 0.000 2.355 139 R HA 0.010 4.353 4.340 0.004 0.000 0.219 139 R C 2.286 178.535 176.300 -0.085 0.000 1.107 139 R CA 0.844 56.903 56.100 -0.068 0.000 1.021 139 R CB -1.216 29.067 30.300 -0.029 0.000 0.852 139 R HN 0.410 nan 8.270 nan 0.000 0.475 140 T N -0.383 114.085 114.554 -0.143 0.000 2.983 140 T HA -0.068 4.284 4.350 0.004 0.000 0.250 140 T C 1.879 176.496 174.700 -0.138 0.000 1.037 140 T CA 1.498 63.524 62.100 -0.123 0.000 1.142 140 T CB 0.038 68.836 68.868 -0.117 0.000 0.876 140 T HN 0.487 nan 8.240 nan 0.000 0.455 141 T N 1.245 115.634 114.554 -0.275 0.000 2.720 141 T HA -0.143 4.209 4.350 0.004 0.000 0.268 141 T C 2.001 176.677 174.700 -0.040 0.000 1.037 141 T CA 1.126 63.118 62.100 -0.179 0.000 1.144 141 T CB -0.302 68.385 68.868 -0.302 0.000 0.864 141 T HN 0.307 nan 8.240 nan 0.000 0.444 142 R N 1.097 121.537 120.500 -0.100 0.000 2.073 142 R HA 0.116 4.458 4.340 0.004 0.000 0.234 142 R C 3.086 179.407 176.300 0.034 0.000 1.134 142 R CA 1.340 57.411 56.100 -0.048 0.000 0.952 142 R CB -0.908 29.350 30.300 -0.070 0.000 0.850 142 R HN 0.556 nan 8.270 nan 0.000 0.433 143 A N 0.855 123.675 122.820 0.001 0.000 2.042 143 A HA -0.198 4.125 4.320 0.004 0.000 0.222 143 A C 2.018 179.622 177.584 0.034 0.000 1.167 143 A CA 1.411 53.452 52.037 0.007 0.000 0.649 143 A CB -0.379 18.610 19.000 -0.018 0.000 0.809 143 A HN 0.155 nan 8.150 nan 0.000 0.457 144 L N -1.994 119.287 121.223 0.098 0.000 2.049 144 L HA -0.009 4.333 4.340 0.004 0.000 0.203 144 L C 2.390 179.473 176.870 0.355 0.000 1.074 144 L CA 1.858 56.803 54.840 0.174 0.000 0.749 144 L CB -0.704 41.548 42.059 0.322 0.000 0.907 144 L HN 0.448 nan 8.230 nan 0.000 0.439 145 H N -0.382 118.823 119.070 0.225 0.000 2.252 145 H HA -0.267 4.292 4.556 0.004 0.000 0.292 145 H C 2.132 177.555 175.328 0.158 0.000 1.082 145 H CA 2.143 58.313 56.048 0.203 0.000 1.229 145 H CB -0.263 29.545 29.762 0.076 0.000 1.353 145 H HN 0.363 nan 8.280 nan 0.000 0.488 146 E N 0.234 120.559 120.200 0.209 0.000 2.055 146 E HA -0.337 4.015 4.350 0.004 0.000 0.209 146 E C 2.385 179.025 176.600 0.067 0.000 1.036 146 E CA 1.742 58.205 56.400 0.106 0.000 0.849 146 E CB -0.038 29.697 29.700 0.058 0.000 0.767 146 E HN 0.123 nan 8.360 nan 0.000 0.461 147 R N -0.630 119.881 120.500 0.018 0.000 2.139 147 R HA -0.133 4.209 4.340 0.004 0.000 0.243 147 R C 2.038 178.260 176.300 -0.131 0.000 1.145 147 R CA 1.598 57.647 56.100 -0.086 0.000 0.976 147 R CB -0.562 29.631 30.300 -0.178 0.000 0.866 147 R HN 0.322 nan 8.270 nan 0.000 0.449 148 F N 0.097 120.027 119.950 -0.033 0.000 2.094 148 F HA -0.142 4.387 4.527 0.004 0.000 0.291 148 F C 2.138 177.906 175.800 -0.053 0.000 1.109 148 F CA 1.440 59.402 58.000 -0.063 0.000 1.221 148 F CB -0.169 38.752 39.000 -0.131 0.000 1.014 148 F HN 0.037 nan 8.300 nan 0.000 0.473 149 D N 0.080 120.582 120.400 0.169 0.000 2.103 149 D HA -0.236 4.406 4.640 0.004 0.000 0.190 149 D C 2.255 178.589 176.300 0.057 0.000 0.997 149 D CA 1.180 55.232 54.000 0.086 0.000 0.833 149 D CB -0.714 40.126 40.800 0.068 0.000 0.961 149 D HN 0.130 nan 8.370 nan 0.000 0.447 150 R N 0.832 121.356 120.500 0.040 0.000 2.179 150 R HA -0.215 4.127 4.340 0.004 0.000 0.238 150 R C 2.604 178.910 176.300 0.009 0.000 1.119 150 R CA 1.642 57.751 56.100 0.015 0.000 0.915 150 R CB -1.054 29.245 30.300 -0.002 0.000 0.870 150 R HN 0.250 nan 8.270 nan 0.000 0.432 151 L N 0.941 122.161 121.223 -0.004 0.000 1.997 151 L HA -0.270 4.072 4.340 0.004 0.000 0.216 151 L C 2.547 179.428 176.870 0.019 0.000 1.074 151 L CA 2.413 57.249 54.840 -0.007 0.000 0.763 151 L CB -0.533 41.507 42.059 -0.031 0.000 0.890 151 L HN 0.469 nan 8.230 nan 0.000 0.434 152 E N -0.368 119.860 120.200 0.046 0.000 2.171 152 E HA -0.334 4.018 4.350 0.004 0.000 0.197 152 E C 2.164 178.779 176.600 0.025 0.000 0.997 152 E CA 1.404 57.831 56.400 0.045 0.000 0.810 152 E CB -0.047 29.688 29.700 0.058 0.000 0.738 152 E HN 0.314 nan 8.360 nan 0.000 0.467 153 R N -0.309 120.204 120.500 0.021 0.000 2.153 153 R HA 0.015 4.357 4.340 0.004 0.000 0.218 153 R C 1.802 178.107 176.300 0.009 0.000 1.072 153 R CA 0.937 57.046 56.100 0.014 0.000 0.990 153 R CB -0.222 30.086 30.300 0.014 0.000 0.889 153 R HN 0.192 nan 8.270 nan 0.000 0.452 154 M N -0.375 119.229 119.600 0.007 0.000 2.374 154 M HA 0.052 4.534 4.480 0.004 0.000 0.264 154 M C 0.270 176.572 176.300 0.004 0.000 1.067 154 M CA 0.947 56.248 55.300 0.002 0.000 1.103 154 M CB -0.332 32.267 32.600 -0.002 0.000 1.402 154 M HN 0.035 nan 8.290 nan 0.000 0.444 155 L N -1.164 120.063 121.223 0.007 0.000 2.721 155 L HA 0.185 4.527 4.340 0.004 0.000 0.154 155 L C 1.645 178.518 176.870 0.006 0.000 1.831 155 L CA 0.412 55.256 54.840 0.007 0.000 2.816 155 L CB -1.058 41.007 42.059 0.010 0.000 3.008 155 L HN 0.026 nan 8.230 nan 0.000 0.696 156 D N 0.039 120.443 120.400 0.006 0.000 6.734 156 D HA -0.317 4.325 4.640 0.004 0.000 0.249 156 D C 1.471 177.773 176.300 0.003 0.000 1.914 156 D CA 2.423 56.426 54.000 0.004 0.000 0.743 156 D CB -0.236 40.566 40.800 0.004 0.000 0.703 156 D HN 0.570 nan 8.370 nan 0.000 0.928 157 D N -0.883 119.520 120.400 0.004 0.000 2.087 157 D HA -0.160 4.482 4.640 0.004 0.000 0.192 157 D C 1.841 178.142 176.300 0.003 0.000 0.993 157 D CA 1.283 55.285 54.000 0.003 0.000 0.828 157 D CB -0.644 40.159 40.800 0.004 0.000 0.968 157 D HN 0.269 nan 8.370 nan 0.000 0.448 158 N N 0.637 119.339 118.700 0.002 0.000 2.069 158 N HA -0.211 4.532 4.740 0.004 0.000 0.191 158 N C 2.054 177.564 175.510 0.001 0.000 1.031 158 N CA 2.760 55.811 53.050 0.001 0.000 0.852 158 N CB -0.204 38.284 38.487 0.001 0.000 1.018 158 N HN 0.194 nan 8.380 nan 0.000 0.423 159 R N -0.395 120.106 120.500 0.001 0.000 2.073 159 R HA 0.228 4.570 4.340 0.004 0.000 0.229 159 R C 1.805 178.105 176.300 0.001 0.000 1.120 159 R CA 1.901 58.001 56.100 0.001 0.000 0.967 159 R CB -1.524 28.777 30.300 0.001 0.000 0.862 159 R HN 0.560 nan 8.270 nan 0.000 0.436 160 R N 0.000 120.501 120.500 0.001 0.000 2.786 160 R HA 0.000 4.342 4.340 0.004 0.000 0.208 160 R CA 0.000 56.101 56.100 0.001 0.000 0.921 160 R CB 0.000 30.301 30.300 0.001 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535