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 1m9u_1_B DATA FIRST_RESID 16 DATA SEQUENCE VIGGTNASPG EFPWQLSQQR QSWSHScGAS LLSSTSALSA SHcVLPNNIR DATA SEQUENCE VIAGLWQQSD TXSGTQTANV DSYTMHENYG AGSYSNDIAI LHLATSISLG DATA SEQUENCE GNIQAAVLPA NNNNDYAGTT cVISGWGRTD GTXNNLPDIL QKSSIPVITT DATA SEQUENCE AQcTAAMGAN IWDNHIcVQD GNTGAcNGDS GGPLNcPDGX GTRVVGVTSW DATA SEQUENCE VLGAcLPDYP SVYTRVSAYL GWIGDNS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.081 176.094 -0.022 0.000 1.182 16 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 16 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 17 I N 3.643 124.208 120.570 -0.008 0.000 2.428 17 I HA 0.631 4.787 4.170 -0.023 0.000 0.289 17 I C 1.331 177.445 176.117 -0.006 0.000 1.019 17 I CA 1.275 62.573 61.300 -0.003 0.000 1.351 17 I CB 1.452 39.457 38.000 0.007 0.000 1.412 17 I HN 1.003 nan 8.210 nan 0.000 0.513 18 G N 3.769 112.565 108.800 -0.006 0.000 2.179 18 G HA2 -0.183 3.763 3.960 -0.023 0.000 0.257 18 G HA3 -0.183 3.763 3.960 -0.023 0.000 0.257 18 G C 0.479 175.373 174.900 -0.010 0.000 1.010 18 G CA 0.169 45.265 45.100 -0.006 0.000 0.736 18 G HN 1.055 nan 8.290 nan 0.000 0.513 19 G N -1.794 106.995 108.800 -0.018 0.000 2.543 19 G HA2 0.736 4.682 3.960 -0.023 0.000 0.267 19 G HA3 0.736 4.682 3.960 -0.023 0.000 0.267 19 G C -0.045 174.847 174.900 -0.013 0.000 1.406 19 G CA 0.567 45.654 45.100 -0.022 0.000 1.048 19 G HN 0.951 nan 8.290 nan 0.000 0.548 20 T N -1.094 113.455 114.554 -0.009 0.000 2.883 20 T HA 0.395 4.731 4.350 -0.023 0.000 0.296 20 T C -0.821 173.890 174.700 0.018 0.000 1.117 20 T CA -0.730 61.375 62.100 0.009 0.000 1.006 20 T CB 1.128 70.009 68.868 0.022 0.000 1.191 20 T HN 0.312 nan 8.240 nan 0.000 0.508 21 N N 2.089 120.814 118.700 0.043 0.000 2.440 21 N HA 0.440 5.166 4.740 -0.023 0.000 0.265 21 N C 0.077 175.674 175.510 0.146 0.000 1.239 21 N CA 0.139 53.242 53.050 0.089 0.000 0.909 21 N CB 0.832 39.406 38.487 0.145 0.000 1.066 21 N HN 0.771 nan 8.380 nan 0.000 0.474 22 A N 1.843 124.775 122.820 0.186 0.000 2.272 22 A HA 0.627 4.933 4.320 -0.023 0.000 0.275 22 A C 0.257 178.044 177.584 0.338 0.000 1.096 22 A CA -0.353 51.827 52.037 0.238 0.000 0.822 22 A CB 0.477 19.654 19.000 0.295 0.000 1.088 22 A HN 0.561 nan 8.150 nan 0.000 0.495 23 S N 0.507 116.265 115.700 0.096 0.000 2.664 23 S HA 0.640 5.096 4.470 -0.023 0.000 0.304 23 S C -2.723 171.694 174.600 -0.305 0.000 1.099 23 S CA -1.058 57.043 58.200 -0.164 0.000 1.003 23 S CB 1.176 64.246 63.200 -0.216 0.000 1.092 23 S HN 0.553 nan 8.310 nan 0.000 0.525 24 P HA 0.186 nan 4.420 nan 0.000 0.266 24 P C 0.771 177.937 177.300 -0.224 0.000 1.195 24 P CA 0.817 63.679 63.100 -0.397 0.000 0.768 24 P CB 0.041 31.451 31.700 -0.484 0.000 0.838 25 G N 1.987 110.710 108.800 -0.128 0.000 2.203 25 G HA2 -0.334 3.612 3.960 -0.023 0.000 0.263 25 G HA3 -0.334 3.612 3.960 -0.023 0.000 0.263 25 G C 0.958 175.682 174.900 -0.294 0.000 1.012 25 G CA 0.415 45.413 45.100 -0.171 0.000 0.749 25 G HN 0.603 nan 8.290 nan 0.000 0.512 26 E N -1.243 118.725 120.200 -0.387 0.000 2.158 26 E HA 0.139 4.475 4.350 -0.023 0.000 0.191 26 E C 0.027 175.927 176.600 -1.167 0.000 0.982 26 E CA 0.430 56.400 56.400 -0.716 0.000 0.823 26 E CB 0.055 29.286 29.700 -0.781 0.000 0.766 26 E HN 0.491 nan 8.360 nan 0.000 0.468 27 F N -0.212 119.454 119.950 -0.474 0.000 2.660 27 F HA 0.301 4.814 4.527 -0.023 0.000 0.352 27 F C -2.073 173.175 175.800 -0.919 0.000 1.257 27 F CA -2.283 55.144 58.000 -0.956 0.000 1.200 27 F CB 1.450 40.065 39.000 -0.643 0.000 1.473 27 F HN -0.081 nan 8.300 nan 0.000 0.561 28 P HA -0.171 nan 4.420 nan 0.000 0.220 28 P C 1.089 178.336 177.300 -0.087 0.000 1.144 28 P CA 1.522 64.449 63.100 -0.287 0.000 0.800 28 P CB -0.112 31.508 31.700 -0.134 0.000 0.772 29 W N -1.070 120.311 121.300 0.135 0.000 3.197 29 W HA 0.315 4.961 4.660 -0.023 0.000 0.274 29 W C 0.519 177.122 176.519 0.141 0.000 1.297 29 W CA -0.413 57.004 57.345 0.119 0.000 1.662 29 W CB -1.446 28.074 29.460 0.101 0.000 1.106 29 W HN -0.162 nan 8.180 nan 0.000 0.663 30 Q N 2.822 122.622 119.800 -0.000 0.000 2.289 30 Q HA 0.332 4.658 4.340 -0.023 0.000 0.273 30 Q C -0.754 175.400 176.000 0.257 0.000 1.029 30 Q CA 0.524 56.410 55.803 0.139 0.000 0.896 30 Q CB 0.392 29.142 28.738 0.020 0.000 1.182 30 Q HN 0.429 nan 8.270 nan 0.000 0.385 31 L N 2.202 123.603 121.223 0.296 0.000 2.319 31 L HA 0.600 4.926 4.340 -0.023 0.000 0.267 31 L C -0.354 176.729 176.870 0.355 0.000 1.011 31 L CA -1.111 53.891 54.840 0.271 0.000 0.818 31 L CB 2.211 44.367 42.059 0.162 0.000 1.316 31 L HN 0.532 nan 8.230 nan 0.000 0.432 32 S N 1.294 117.098 115.700 0.172 0.000 2.438 32 S HA 0.206 4.662 4.470 -0.023 0.000 0.316 32 S C -0.640 173.969 174.600 0.014 0.000 1.084 32 S CA -0.571 57.696 58.200 0.111 0.000 1.107 32 S CB 0.787 63.814 63.200 -0.288 0.000 0.981 32 S HN 0.575 nan 8.310 nan 0.000 0.466 33 Q N 4.592 124.371 119.800 -0.035 0.000 2.296 33 Q HA 0.296 4.622 4.340 -0.023 0.000 0.257 33 Q C -0.732 175.183 176.000 -0.141 0.000 0.942 33 Q CA -0.307 55.446 55.803 -0.082 0.000 0.939 33 Q CB 0.697 29.386 28.738 -0.082 0.000 1.198 33 Q HN 0.700 nan 8.270 nan 0.000 0.429 34 Q N 2.963 122.737 119.800 -0.044 0.000 2.226 34 Q HA 0.493 4.819 4.340 -0.023 0.000 0.256 34 Q C -0.794 175.375 176.000 0.282 0.000 0.962 34 Q CA -0.557 55.294 55.803 0.081 0.000 0.887 34 Q CB 2.320 31.134 28.738 0.127 0.000 1.282 34 Q HN 0.477 nan 8.270 nan 0.000 0.449 35 R N 1.048 121.711 120.500 0.271 0.000 2.621 35 R HA 0.190 4.516 4.340 -0.023 0.000 0.292 35 R C -1.250 174.995 176.300 -0.092 0.000 0.969 35 R CA -0.424 55.771 56.100 0.158 0.000 0.887 35 R CB 1.616 31.924 30.300 0.015 0.000 1.180 35 R HN 0.573 nan 8.270 nan 0.000 0.450 36 Q N 2.246 121.718 119.800 -0.546 0.000 2.456 36 Q HA 0.168 4.494 4.340 -0.023 0.000 0.234 36 Q C -0.409 175.322 176.000 -0.449 0.000 1.061 36 Q CA -0.141 55.101 55.803 -0.935 0.000 0.896 36 Q CB 0.881 28.648 28.738 -1.618 0.000 1.233 36 Q HN 0.804 nan 8.270 nan 0.000 0.506 37 S N 2.096 117.612 115.700 -0.307 0.000 2.559 37 S HA 0.175 4.632 4.470 -0.023 0.000 0.226 37 S C -0.362 174.136 174.600 -0.169 0.000 1.030 37 S CA -0.663 57.428 58.200 -0.183 0.000 0.956 37 S CB 0.124 63.258 63.200 -0.111 0.000 0.900 37 S HN 0.553 nan 8.310 nan 0.000 0.510 38 W N 3.796 125.083 121.300 -0.021 0.000 2.358 38 W HA 0.620 5.265 4.660 -0.025 0.000 0.307 38 W C -0.173 176.326 176.519 -0.033 0.000 1.203 38 W CA -0.376 56.952 57.345 -0.029 0.000 1.279 38 W CB 1.008 30.449 29.460 -0.031 0.000 1.264 38 W HN 0.172 nan 8.180 nan 0.000 0.474 39 S N 1.182 117.006 115.700 0.206 0.000 2.548 39 S HA 0.244 4.700 4.470 -0.023 0.000 0.286 39 S C -1.063 173.602 174.600 0.108 0.000 1.098 39 S CA -1.062 57.209 58.200 0.119 0.000 0.930 39 S CB 1.257 64.492 63.200 0.058 0.000 1.070 39 S HN 0.540 nan 8.310 nan 0.000 0.480 40 H N 0.911 119.980 119.070 -0.002 0.000 2.964 40 H HA 0.361 4.904 4.556 -0.022 0.000 0.328 40 H C 0.946 176.283 175.328 0.014 0.000 1.030 40 H CA 1.112 57.143 56.048 -0.029 0.000 1.445 40 H CB 0.838 30.543 29.762 -0.095 0.000 1.449 40 H HN 0.658 nan 8.280 nan 0.000 0.581 41 S N 2.791 118.138 115.700 -0.588 0.000 2.830 41 S HA 0.234 4.690 4.470 -0.023 0.000 0.249 41 S C -0.142 174.235 174.600 -0.372 0.000 1.084 41 S CA 0.415 58.423 58.200 -0.320 0.000 0.852 41 S CB 0.304 63.409 63.200 -0.158 0.000 0.802 41 S HN 0.613 nan 8.310 nan 0.000 0.481 42 c N 0.191 118.479 118.600 -0.520 0.000 3.291 42 c HA 0.825 5.381 4.570 -0.023 0.000 0.316 42 c C 0.726 174.758 174.090 -0.097 0.000 1.391 42 c CA -0.596 55.600 56.329 -0.223 0.000 1.394 42 c CB 1.069 43.472 42.510 -0.180 0.000 1.744 42 c HN 0.629 nan 8.230 nan 0.000 0.461 43 G N -0.023 108.835 108.800 0.095 0.000 2.531 43 G HA2 0.871 4.818 3.960 -0.023 0.000 0.313 43 G HA3 0.871 4.818 3.960 -0.023 0.000 0.313 43 G C -0.867 174.093 174.900 0.099 0.000 1.238 43 G CA 0.284 45.512 45.100 0.214 0.000 0.994 43 G HN 1.556 nan 8.290 nan 0.000 0.493 44 A N -1.163 121.740 122.820 0.138 0.000 2.566 44 A HA 0.752 5.058 4.320 -0.023 0.000 0.290 44 A C -0.722 176.959 177.584 0.162 0.000 1.071 44 A CA -0.485 51.611 52.037 0.098 0.000 0.658 44 A CB 1.014 20.049 19.000 0.058 0.000 1.285 44 A HN 1.132 nan 8.150 nan 0.000 0.427 45 S N 0.003 115.796 115.700 0.155 0.000 2.500 45 S HA 0.588 5.044 4.470 -0.023 0.000 0.301 45 S C -0.839 173.869 174.600 0.180 0.000 1.092 45 S CA -0.480 57.859 58.200 0.232 0.000 1.030 45 S CB 1.412 64.735 63.200 0.206 0.000 1.031 45 S HN 0.883 nan 8.310 nan 0.000 0.483 46 L N 3.741 125.103 121.223 0.232 0.000 2.360 46 L HA 0.335 4.661 4.340 -0.023 0.000 0.276 46 L C 0.483 177.431 176.870 0.129 0.000 1.121 46 L CA 0.407 55.347 54.840 0.167 0.000 0.845 46 L CB 0.003 42.174 42.059 0.187 0.000 1.143 46 L HN 0.795 nan 8.230 nan 0.000 0.452 47 L N 2.858 124.131 121.223 0.082 0.000 2.253 47 L HA 0.173 4.499 4.340 -0.023 0.000 0.205 47 L C 0.941 177.843 176.870 0.052 0.000 1.078 47 L CA 0.727 55.599 54.840 0.053 0.000 0.805 47 L CB -0.133 41.952 42.059 0.043 0.000 0.963 47 L HN 0.869 nan 8.230 nan 0.000 0.459 48 S N -2.533 113.203 115.700 0.059 0.000 3.287 48 S HA 0.162 4.618 4.470 -0.023 0.000 0.324 48 S C 0.426 175.061 174.600 0.058 0.000 1.205 48 S CA 0.142 58.374 58.200 0.054 0.000 1.020 48 S CB 0.933 64.159 63.200 0.043 0.000 1.398 48 S HN 0.006 nan 8.310 nan 0.000 0.679 49 S N -0.039 115.691 115.700 0.049 0.000 2.540 49 S HA 0.241 4.698 4.470 -0.023 0.000 0.218 49 S C 0.921 175.546 174.600 0.043 0.000 0.977 49 S CA 0.583 58.811 58.200 0.046 0.000 0.918 49 S CB -0.428 62.796 63.200 0.039 0.000 0.806 49 S HN 1.161 nan 8.310 nan 0.000 0.496 50 T N -2.409 112.174 114.554 0.047 0.000 3.087 50 T HA 0.423 4.760 4.350 -0.023 0.000 0.283 50 T C 0.132 174.870 174.700 0.065 0.000 0.956 50 T CA -0.277 61.855 62.100 0.053 0.000 0.894 50 T CB 0.305 69.204 68.868 0.052 0.000 1.160 50 T HN 0.146 nan 8.240 nan 0.000 0.532 51 S N 0.530 116.262 115.700 0.053 0.000 2.569 51 S HA 0.910 5.366 4.470 -0.023 0.000 0.280 51 S C -0.995 173.623 174.600 0.031 0.000 1.111 51 S CA -0.665 57.557 58.200 0.037 0.000 0.887 51 S CB 1.980 65.206 63.200 0.043 0.000 1.095 51 S HN 0.778 nan 8.310 nan 0.000 0.476 52 A N 1.131 123.955 122.820 0.006 0.000 2.587 52 A HA 0.838 5.144 4.320 -0.023 0.000 0.293 52 A C -1.914 175.683 177.584 0.022 0.000 1.087 52 A CA -0.585 51.470 52.037 0.029 0.000 0.692 52 A CB 1.204 20.223 19.000 0.032 0.000 1.291 52 A HN 0.659 nan 8.150 nan 0.000 0.407 53 L N 1.055 122.307 121.223 0.047 0.000 2.307 53 L HA 0.843 5.169 4.340 -0.023 0.000 0.284 53 L C 0.197 177.082 176.870 0.025 0.000 1.023 53 L CA 0.477 55.348 54.840 0.051 0.000 0.810 53 L CB 1.603 43.702 42.059 0.066 0.000 1.231 53 L HN 0.942 nan 8.230 nan 0.000 0.423 54 S N 3.028 118.723 115.700 -0.008 0.000 2.880 54 S HA 0.928 5.384 4.470 -0.023 0.000 0.308 54 S C -1.347 173.178 174.600 -0.125 0.000 1.195 54 S CA -0.105 58.054 58.200 -0.068 0.000 0.866 54 S CB 1.033 64.172 63.200 -0.102 0.000 1.254 54 S HN 0.978 nan 8.310 nan 0.000 0.571 55 A N 0.853 123.542 122.820 -0.219 0.000 2.312 55 A HA 0.685 4.992 4.320 -0.023 0.000 0.326 55 A C 0.941 178.292 177.584 -0.387 0.000 1.172 55 A CA -0.223 51.642 52.037 -0.287 0.000 0.821 55 A CB 1.030 19.810 19.000 -0.366 0.000 1.166 55 A HN 0.722 nan 8.150 nan 0.000 0.493 56 S N 0.003 115.438 115.700 -0.442 0.000 2.382 56 S HA -0.153 4.303 4.470 -0.023 0.000 0.228 56 S C 1.755 175.975 174.600 -0.632 0.000 1.027 56 S CA 1.631 59.445 58.200 -0.644 0.000 0.991 56 S CB -0.497 62.040 63.200 -1.106 0.000 0.823 56 S HN 0.932 nan 8.310 nan 0.000 0.469 57 H N -1.278 117.508 119.070 -0.472 0.000 2.559 57 H HA 0.074 4.616 4.556 -0.023 0.000 0.273 57 H C 1.789 177.042 175.328 -0.126 0.000 1.000 57 H CA 0.972 56.942 56.048 -0.131 0.000 1.195 57 H CB -0.592 29.229 29.762 0.099 0.000 1.368 57 H HN 0.388 nan 8.280 nan 0.000 0.592 58 c N 1.380 119.622 118.600 -0.596 0.000 2.492 58 c HA 0.105 4.661 4.570 -0.023 0.000 0.279 58 c C 1.454 175.367 174.090 -0.295 0.000 1.335 58 c CA 0.335 56.395 56.329 -0.448 0.000 1.734 58 c CB -0.219 42.026 42.510 -0.441 0.000 2.027 58 c HN 0.513 nan 8.230 nan 0.000 0.496 59 V N -0.371 119.317 119.914 -0.377 0.000 2.612 59 V HA 0.516 4.622 4.120 -0.023 0.000 0.301 59 V C -0.302 175.572 176.094 -0.366 0.000 1.046 59 V CA -0.805 61.200 62.300 -0.492 0.000 0.946 59 V CB 0.907 32.132 31.823 -0.998 0.000 1.003 59 V HN 0.244 nan 8.190 nan 0.000 0.459 60 L N 5.216 126.521 121.223 0.136 0.000 2.499 60 L HA 0.230 4.556 4.340 -0.023 0.000 0.273 60 L C -0.866 176.115 176.870 0.185 0.000 1.195 60 L CA -1.168 53.756 54.840 0.141 0.000 0.882 60 L CB 1.188 43.292 42.059 0.075 0.000 1.133 60 L HN 0.583 nan 8.230 nan 0.000 0.483 61 P HA -0.176 nan 4.420 nan 0.000 0.218 61 P C 0.633 178.035 177.300 0.169 0.000 1.146 61 P CA 1.275 64.499 63.100 0.206 0.000 0.813 61 P CB -0.126 31.618 31.700 0.072 0.000 0.778 62 N N -0.202 118.577 118.700 0.131 0.000 2.550 62 N HA -0.091 4.635 4.740 -0.023 0.000 0.186 62 N C 0.689 176.321 175.510 0.205 0.000 1.110 62 N CA 0.628 53.764 53.050 0.144 0.000 0.912 62 N CB -1.105 37.439 38.487 0.094 0.000 0.968 62 N HN 0.340 nan 8.380 nan 0.000 0.448 63 N N -0.145 118.659 118.700 0.173 0.000 2.238 63 N HA 0.319 5.045 4.740 -0.023 0.000 0.222 63 N C -0.645 175.039 175.510 0.291 0.000 1.133 63 N CA -0.140 52.977 53.050 0.111 0.000 0.854 63 N CB 0.723 39.193 38.487 -0.029 0.000 1.041 63 N HN 0.119 nan 8.380 nan 0.000 0.510 64 I N 1.082 121.884 120.570 0.386 0.000 2.608 64 I HA 0.465 4.621 4.170 -0.023 0.000 0.295 64 I C -0.511 175.732 176.117 0.210 0.000 1.049 64 I CA -0.928 60.563 61.300 0.318 0.000 1.063 64 I CB 1.806 39.914 38.000 0.180 0.000 1.248 64 I HN 0.031 nan 8.210 nan 0.000 0.424 65 R N 4.378 124.908 120.500 0.049 0.000 2.692 65 R HA 0.828 5.154 4.340 -0.023 0.000 0.269 65 R C -1.853 174.369 176.300 -0.130 0.000 1.030 65 R CA -0.875 55.131 56.100 -0.157 0.000 0.882 65 R CB 1.925 31.914 30.300 -0.519 0.000 1.250 65 R HN 0.377 nan 8.270 nan 0.000 0.465 66 V N -0.791 119.053 119.914 -0.116 0.000 2.864 66 V HA 0.743 4.849 4.120 -0.023 0.000 0.314 66 V C -0.484 175.554 176.094 -0.094 0.000 1.073 66 V CA -0.993 61.262 62.300 -0.075 0.000 0.956 66 V CB 1.949 33.761 31.823 -0.018 0.000 1.023 66 V HN 0.778 nan 8.190 nan 0.000 0.435 67 I N 2.903 123.429 120.570 -0.074 0.000 2.418 67 I HA 0.760 4.916 4.170 -0.023 0.000 0.287 67 I C 0.242 176.354 176.117 -0.007 0.000 1.008 67 I CA -0.738 60.517 61.300 -0.076 0.000 1.104 67 I CB 1.790 39.710 38.000 -0.134 0.000 1.264 67 I HN 0.966 nan 8.210 nan 0.000 0.438 68 A N 3.841 126.669 122.820 0.013 0.000 2.312 68 A HA 0.729 5.035 4.320 -0.023 0.000 0.326 68 A C 0.849 178.471 177.584 0.063 0.000 1.172 68 A CA 0.189 52.261 52.037 0.058 0.000 0.821 68 A CB 1.055 20.087 19.000 0.054 0.000 1.166 68 A HN 1.192 nan 8.150 nan 0.000 0.493 69 G N -0.045 108.813 108.800 0.097 0.000 2.148 69 G HA2 -0.130 3.816 3.960 -0.023 0.000 0.254 69 G HA3 -0.130 3.816 3.960 -0.023 0.000 0.254 69 G C -0.005 174.982 174.900 0.145 0.000 0.981 69 G CA 0.470 45.629 45.100 0.098 0.000 0.670 69 G HN 1.349 nan 8.290 nan 0.000 0.528 70 L N -0.882 120.451 121.223 0.184 0.000 2.371 70 L HA 0.734 5.060 4.340 -0.023 0.000 0.272 70 L C 1.011 178.169 176.870 0.481 0.000 1.124 70 L CA 0.060 55.030 54.840 0.217 0.000 0.816 70 L CB 0.786 42.847 42.059 0.003 0.000 1.129 70 L HN 0.229 nan 8.230 nan 0.000 0.448 71 W N 2.792 124.249 121.300 0.262 0.000 3.772 71 W HA 0.246 4.891 4.660 -0.024 0.000 0.224 71 W C -0.345 176.402 176.519 0.379 0.000 1.009 71 W CA 0.510 58.030 57.345 0.292 0.000 1.889 71 W CB 0.113 29.648 29.460 0.124 0.000 0.909 71 W HN 0.547 nan 8.180 nan 0.000 0.794 72 Q N 1.108 120.908 119.800 -0.000 0.000 2.330 72 Q HA 0.278 4.604 4.340 -0.023 0.000 0.269 72 Q C 0.412 176.352 176.000 -0.101 0.000 1.022 72 Q CA -0.521 55.137 55.803 -0.241 0.000 0.796 72 Q CB 2.154 30.613 28.738 -0.464 0.000 1.271 72 Q HN 0.349 nan 8.270 nan 0.000 0.450 73 Q N 1.203 120.898 119.800 -0.175 0.000 2.248 73 Q HA -0.163 4.163 4.340 -0.023 0.000 0.208 73 Q C 1.512 177.432 176.000 -0.133 0.000 0.984 73 Q CA 1.949 57.603 55.803 -0.247 0.000 0.875 73 Q CB -0.022 28.526 28.738 -0.317 0.000 0.910 73 Q HN 0.888 nan 8.270 nan 0.000 0.433 74 S N 0.017 115.664 115.700 -0.088 0.000 2.515 74 S HA -0.067 4.389 4.470 -0.023 0.000 0.231 74 S C 0.273 174.862 174.600 -0.018 0.000 0.987 74 S CA 0.579 58.752 58.200 -0.046 0.000 0.936 74 S CB 0.147 63.327 63.200 -0.033 0.000 0.766 74 S HN 0.222 nan 8.310 nan 0.000 0.528 75 D N 1.988 122.385 120.400 -0.004 0.000 2.440 75 D HA 0.381 5.007 4.640 -0.023 0.000 0.252 75 D C 0.066 176.381 176.300 0.025 0.000 1.180 75 D CA -0.306 53.712 54.000 0.030 0.000 0.894 75 D CB 1.322 42.174 40.800 0.086 0.000 1.111 75 D HN 0.267 nan 8.370 nan 0.000 0.544 79 G N 0.753 109.563 108.800 0.016 0.000 2.176 79 G HA2 -0.135 3.811 3.960 -0.023 0.000 0.252 79 G HA3 -0.135 3.811 3.960 -0.023 0.000 0.252 79 G C 0.012 174.926 174.900 0.022 0.000 1.024 79 G CA 0.381 45.492 45.100 0.017 0.000 0.755 79 G HN 1.134 nan 8.290 nan 0.000 0.507 80 T N -0.465 114.097 114.554 0.014 0.000 2.930 80 T HA 0.697 5.033 4.350 -0.023 0.000 0.290 80 T C -0.302 174.395 174.700 -0.005 0.000 1.052 80 T CA -0.413 61.694 62.100 0.011 0.000 1.017 80 T CB 1.773 70.642 68.868 0.002 0.000 1.137 80 T HN 0.297 nan 8.240 nan 0.000 0.511 81 Q N 1.004 120.799 119.800 -0.007 0.000 2.337 81 Q HA 0.531 4.858 4.340 -0.023 0.000 0.270 81 Q C -1.223 174.754 176.000 -0.039 0.000 1.043 81 Q CA -0.707 55.085 55.803 -0.018 0.000 0.794 81 Q CB 2.319 31.056 28.738 -0.002 0.000 1.281 81 Q HN 0.526 nan 8.270 nan 0.000 0.446 82 T N 1.106 115.623 114.554 -0.062 0.000 2.829 82 T HA 0.782 5.118 4.350 -0.023 0.000 0.280 82 T C -1.050 173.596 174.700 -0.090 0.000 0.999 82 T CA -0.599 61.439 62.100 -0.103 0.000 0.983 82 T CB 1.452 70.228 68.868 -0.154 0.000 0.968 82 T HN 0.620 nan 8.240 nan 0.000 0.446 83 A N 3.336 126.100 122.820 -0.094 0.000 2.422 83 A HA 0.727 5.033 4.320 -0.023 0.000 0.302 83 A C -0.508 177.027 177.584 -0.081 0.000 1.041 83 A CA -0.979 51.019 52.037 -0.065 0.000 0.708 83 A CB 1.114 20.099 19.000 -0.024 0.000 1.257 83 A HN 0.713 nan 8.150 nan 0.000 0.414 84 N N 0.349 119.014 118.700 -0.058 0.000 2.515 84 N HA 0.389 5.115 4.740 -0.023 0.000 0.279 84 N C -0.517 175.005 175.510 0.020 0.000 1.164 84 N CA -0.225 52.805 53.050 -0.033 0.000 0.982 84 N CB 1.713 40.199 38.487 -0.002 0.000 1.170 84 N HN 0.347 nan 8.380 nan 0.000 0.474 85 V N 1.461 121.410 119.914 0.059 0.000 2.432 85 V HA 0.003 4.109 4.120 -0.023 0.000 0.271 85 V C 1.290 177.443 176.094 0.097 0.000 1.046 85 V CA -0.161 62.195 62.300 0.093 0.000 0.945 85 V CB 1.108 33.016 31.823 0.140 0.000 0.992 85 V HN 0.696 nan 8.190 nan 0.000 0.471 86 D N 3.151 123.604 120.400 0.089 0.000 2.162 86 D HA -0.003 4.623 4.640 -0.023 0.000 0.203 86 D C 0.767 177.095 176.300 0.046 0.000 0.967 86 D CA 1.268 55.307 54.000 0.065 0.000 0.840 86 D CB 0.419 41.255 40.800 0.059 0.000 0.972 86 D HN 0.754 nan 8.370 nan 0.000 0.482 87 S N -2.177 113.573 115.700 0.084 0.000 2.627 87 S HA 0.464 4.920 4.470 -0.023 0.000 0.268 87 S C -1.447 173.240 174.600 0.145 0.000 1.130 87 S CA -1.088 57.102 58.200 -0.017 0.000 0.819 87 S CB 0.759 63.945 63.200 -0.023 0.000 1.100 87 S HN 0.251 nan 8.310 nan 0.000 0.465 88 Y N -1.723 118.703 120.300 0.210 0.000 2.615 88 Y HA 0.881 5.421 4.550 -0.016 0.000 0.341 88 Y C -0.830 175.191 175.900 0.202 0.000 1.089 88 Y CA -1.159 57.011 58.100 0.117 0.000 1.049 88 Y CB 1.165 39.635 38.460 0.018 0.000 1.296 88 Y HN 0.643 nan 8.280 nan 0.000 0.470 89 T N 3.504 118.318 114.554 0.433 0.000 2.912 89 T HA 0.423 4.759 4.350 -0.023 0.000 0.326 89 T C -0.382 174.608 174.700 0.483 0.000 1.080 89 T CA -0.519 61.836 62.100 0.425 0.000 1.000 89 T CB 0.124 69.211 68.868 0.364 0.000 1.008 89 T HN 0.592 nan 8.240 nan 0.000 0.473 90 M N 2.634 122.495 119.600 0.435 0.000 2.242 90 M HA 0.236 4.702 4.480 -0.023 0.000 0.344 90 M C 0.732 177.269 176.300 0.395 0.000 1.140 90 M CA -0.636 54.849 55.300 0.308 0.000 1.160 90 M CB 0.526 33.254 32.600 0.214 0.000 1.491 90 M HN 0.542 nan 8.290 nan 0.000 0.459 91 H N 2.078 121.209 119.070 0.102 0.000 2.928 91 H HA -0.013 4.532 4.556 -0.018 0.000 0.338 91 H C 0.253 175.681 175.328 0.166 0.000 1.047 91 H CA 0.562 56.591 56.048 -0.031 0.000 1.435 91 H CB 0.834 30.312 29.762 -0.473 0.000 1.428 91 H HN 0.662 nan 8.280 nan 0.000 0.590 92 E N 2.849 123.096 120.200 0.078 0.000 2.160 92 E HA -0.166 4.170 4.350 -0.023 0.000 0.195 92 E C 0.588 177.342 176.600 0.257 0.000 0.991 92 E CA 1.227 57.729 56.400 0.170 0.000 0.810 92 E CB 0.165 29.927 29.700 0.104 0.000 0.742 92 E HN 0.536 nan 8.360 nan 0.000 0.466 93 N N 0.151 119.122 118.700 0.453 0.000 2.321 93 N HA -0.013 4.713 4.740 -0.023 0.000 0.242 93 N C -0.751 174.922 175.510 0.271 0.000 1.141 93 N CA -0.215 53.033 53.050 0.331 0.000 0.864 93 N CB 0.106 38.790 38.487 0.329 0.000 1.100 93 N HN 0.153 nan 8.380 nan 0.000 0.510 94 Y N 1.846 122.251 120.300 0.175 0.000 2.632 94 Y HA 0.255 4.791 4.550 -0.024 0.000 0.329 94 Y C 1.424 177.342 175.900 0.031 0.000 1.174 94 Y CA 0.604 58.749 58.100 0.075 0.000 1.469 94 Y CB -0.033 38.482 38.460 0.092 0.000 1.242 94 Y HN 0.422 nan 8.280 nan 0.000 0.540 95 G N 3.575 112.081 108.800 -0.491 0.000 2.143 95 G HA2 -0.113 3.833 3.960 -0.023 0.000 0.248 95 G HA3 -0.113 3.833 3.960 -0.023 0.000 0.248 95 G C -0.053 174.659 174.900 -0.313 0.000 0.991 95 G CA 0.096 44.858 45.100 -0.563 0.000 0.689 95 G HN 1.307 nan 8.290 nan 0.000 0.522 96 A N -1.152 121.552 122.820 -0.195 0.000 2.312 96 A HA 0.982 5.288 4.320 -0.023 0.000 0.328 96 A C 1.554 179.018 177.584 -0.199 0.000 1.158 96 A CA 1.357 53.311 52.037 -0.138 0.000 0.821 96 A CB 1.185 20.168 19.000 -0.029 0.000 1.170 96 A HN 2.243 nan 8.150 nan 0.000 0.490 97 G N 0.926 109.622 108.800 -0.173 0.000 5.064 97 G HA2 -0.193 3.753 3.960 -0.023 0.000 0.277 97 G HA3 -0.193 3.753 3.960 -0.023 0.000 0.277 97 G C 0.446 175.203 174.900 -0.238 0.000 1.580 97 G CA 0.245 45.225 45.100 -0.200 0.000 1.109 97 G HN 1.586 nan 8.290 nan 0.000 0.695 98 S N 0.902 116.526 115.700 -0.126 0.000 2.499 98 S HA 0.552 5.008 4.470 -0.023 0.000 0.279 98 S C 0.019 174.603 174.600 -0.027 0.000 1.219 98 S CA 0.282 58.307 58.200 -0.292 0.000 1.062 98 S CB 0.836 63.688 63.200 -0.580 0.000 0.978 98 S HN 1.037 nan 8.310 nan 0.000 0.489 99 Y N 0.584 120.755 120.300 -0.216 0.000 3.225 99 Y HA -0.272 4.263 4.550 -0.024 0.000 0.211 99 Y C 1.132 177.140 175.900 0.179 0.000 1.223 99 Y CA 0.529 58.625 58.100 -0.007 0.000 1.284 99 Y CB -2.574 35.963 38.460 0.128 0.000 1.367 99 Y HN 0.761 nan 8.280 nan 0.000 0.566 100 S N 1.068 116.788 115.700 0.032 0.000 2.552 100 S HA 0.092 4.549 4.470 -0.023 0.000 0.289 100 S C 0.804 175.522 174.600 0.196 0.000 1.304 100 S CA -0.039 58.150 58.200 -0.017 0.000 1.063 100 S CB 0.518 63.433 63.200 -0.474 0.000 0.848 100 S HN 0.534 nan 8.310 nan 0.000 0.499 101 N N 0.534 119.423 118.700 0.316 0.000 2.725 101 N HA -0.170 4.556 4.740 -0.023 0.000 0.251 101 N C -1.052 174.454 175.510 -0.007 0.000 1.031 101 N CA 1.093 54.142 53.050 -0.001 0.000 0.720 101 N CB -1.427 36.893 38.487 -0.279 0.000 0.930 101 N HN 0.848 nan 8.380 nan 0.000 0.543 102 D N 1.118 121.603 120.400 0.141 0.000 2.470 102 D HA 0.484 5.110 4.640 -0.023 0.000 0.226 102 D C 0.069 176.265 176.300 -0.173 0.000 1.196 102 D CA 0.103 54.153 54.000 0.083 0.000 0.979 102 D CB -0.093 40.895 40.800 0.314 0.000 1.059 102 D HN 0.463 nan 8.370 nan 0.000 0.515 103 I N 1.133 121.518 120.570 -0.309 0.000 2.918 103 I HA 0.668 4.825 4.170 -0.023 0.000 0.301 103 I C -1.834 174.164 176.117 -0.200 0.000 1.312 103 I CA -0.561 60.550 61.300 -0.315 0.000 1.007 103 I CB 1.756 39.406 38.000 -0.583 0.000 1.281 103 I HN 0.311 nan 8.210 nan 0.000 0.440 104 A N 6.661 129.481 122.820 0.000 0.000 2.612 104 A HA 0.770 5.076 4.320 -0.023 0.000 0.293 104 A C -1.981 175.735 177.584 0.219 0.000 1.075 104 A CA -0.498 51.643 52.037 0.173 0.000 0.680 104 A CB 1.620 20.601 19.000 -0.032 0.000 1.279 104 A HN 0.414 nan 8.150 nan 0.000 0.411 105 I N 1.602 122.298 120.570 0.210 0.000 2.433 105 I HA 0.383 4.539 4.170 -0.023 0.000 0.292 105 I C -0.643 175.323 176.117 -0.252 0.000 1.001 105 I CA -0.369 60.908 61.300 -0.038 0.000 1.119 105 I CB 1.268 39.180 38.000 -0.146 0.000 1.289 105 I HN 0.523 nan 8.210 nan 0.000 0.438 106 L N 5.815 126.898 121.223 -0.234 0.000 2.272 106 L HA 0.384 4.710 4.340 -0.023 0.000 0.289 106 L C -0.175 176.523 176.870 -0.286 0.000 1.032 106 L CA -0.647 54.089 54.840 -0.175 0.000 0.810 106 L CB 0.707 42.745 42.059 -0.034 0.000 1.205 106 L HN 0.446 nan 8.230 nan 0.000 0.422 107 H N 5.005 124.128 119.070 0.088 0.000 2.594 107 H HA 0.359 4.910 4.556 -0.009 0.000 0.304 107 H C -0.157 175.195 175.328 0.040 0.000 1.068 107 H CA -0.587 55.488 56.048 0.044 0.000 1.308 107 H CB 1.355 31.128 29.762 0.019 0.000 1.409 107 H HN 0.424 nan 8.280 nan 0.000 0.460 108 L N 1.699 122.989 121.223 0.111 0.000 2.397 108 L HA 0.172 4.498 4.340 -0.023 0.000 0.271 108 L C 1.512 178.419 176.870 0.062 0.000 1.148 108 L CA -0.457 54.425 54.840 0.070 0.000 0.825 108 L CB 0.779 42.865 42.059 0.046 0.000 1.117 108 L HN 0.633 nan 8.230 nan 0.000 0.456 109 A N 2.098 124.944 122.820 0.045 0.000 2.014 109 A HA 0.017 4.323 4.320 -0.023 0.000 0.218 109 A C 0.967 178.564 177.584 0.021 0.000 1.163 109 A CA 1.362 53.419 52.037 0.032 0.000 0.652 109 A CB -0.375 18.641 19.000 0.027 0.000 0.808 109 A HN 0.832 nan 8.150 nan 0.000 0.449 110 T N -3.513 111.052 114.554 0.018 0.000 2.865 110 T HA 0.583 4.919 4.350 -0.023 0.000 0.294 110 T C -0.369 174.341 174.700 0.016 0.000 1.119 110 T CA -0.443 61.664 62.100 0.012 0.000 1.007 110 T CB 1.505 70.374 68.868 0.002 0.000 1.225 110 T HN 0.025 nan 8.240 nan 0.000 0.515 111 S N 0.277 115.986 115.700 0.015 0.000 2.610 111 S HA 0.615 5.071 4.470 -0.023 0.000 0.273 111 S C -0.328 174.282 174.600 0.016 0.000 1.274 111 S CA -0.754 57.457 58.200 0.019 0.000 1.023 111 S CB 0.321 63.532 63.200 0.018 0.000 0.962 111 S HN 0.604 nan 8.310 nan 0.000 0.523 112 I N 1.614 122.198 120.570 0.023 0.000 2.362 112 I HA 0.189 4.345 4.170 -0.023 0.000 0.289 112 I C 0.096 176.229 176.117 0.028 0.000 0.994 112 I CA -0.000 61.314 61.300 0.023 0.000 1.158 112 I CB 1.648 39.667 38.000 0.032 0.000 1.315 112 I HN 0.489 nan 8.210 nan 0.000 0.451 113 S N 6.963 122.677 115.700 0.023 0.000 2.465 113 S HA 0.287 4.743 4.470 -0.023 0.000 0.280 113 S C 0.306 174.925 174.600 0.031 0.000 1.232 113 S CA -0.458 57.756 58.200 0.023 0.000 1.066 113 S CB -0.030 63.180 63.200 0.017 0.000 0.929 113 S HN 0.354 nan 8.310 nan 0.000 0.494 114 L N 5.120 126.365 121.223 0.036 0.000 2.505 114 L HA 0.122 4.448 4.340 -0.023 0.000 0.275 114 L C 1.561 178.454 176.870 0.038 0.000 1.264 114 L CA -0.679 54.188 54.840 0.046 0.000 1.148 114 L CB -1.098 40.992 42.059 0.052 0.000 1.377 114 L HN 0.752 nan 8.230 nan 0.000 0.442 115 G N 1.478 110.298 108.800 0.034 0.000 2.522 115 G HA2 0.187 4.133 3.960 -0.023 0.000 0.223 115 G HA3 0.187 4.133 3.960 -0.023 0.000 0.223 115 G C 1.002 175.916 174.900 0.023 0.000 1.565 115 G CA 0.385 45.500 45.100 0.024 0.000 1.053 115 G HN 0.586 nan 8.290 nan 0.000 0.547 116 G N -0.907 107.900 108.800 0.012 0.000 2.645 116 G HA2 -0.035 3.911 3.960 -0.023 0.000 0.207 116 G HA3 -0.035 3.911 3.960 -0.023 0.000 0.207 116 G C 1.437 176.334 174.900 -0.004 0.000 1.145 116 G CA 0.362 45.464 45.100 0.004 0.000 0.831 116 G HN 0.411 nan 8.290 nan 0.000 0.563 117 N N 0.278 118.971 118.700 -0.011 0.000 2.467 117 N HA 0.167 4.893 4.740 -0.023 0.000 0.184 117 N C 0.104 175.610 175.510 -0.007 0.000 1.106 117 N CA 0.171 53.205 53.050 -0.027 0.000 0.892 117 N CB 0.274 38.748 38.487 -0.022 0.000 0.969 117 N HN 0.255 nan 8.380 nan 0.000 0.454 118 I N 0.555 121.139 120.570 0.023 0.000 2.362 118 I HA 0.289 4.445 4.170 -0.023 0.000 0.289 118 I C -0.419 175.747 176.117 0.082 0.000 0.994 118 I CA -0.576 60.756 61.300 0.054 0.000 1.158 118 I CB 1.671 39.703 38.000 0.054 0.000 1.315 118 I HN -0.176 nan 8.210 nan 0.000 0.451 119 Q N 3.710 123.593 119.800 0.138 0.000 2.534 119 Q HA 0.728 5.054 4.340 -0.023 0.000 0.290 119 Q C -1.172 174.989 176.000 0.268 0.000 0.991 119 Q CA -0.574 55.342 55.803 0.188 0.000 0.783 119 Q CB 2.482 31.353 28.738 0.222 0.000 1.470 119 Q HN 0.735 nan 8.270 nan 0.000 0.406 120 A N 0.842 123.786 122.820 0.208 0.000 2.316 120 A HA 0.800 5.106 4.320 -0.023 0.000 0.284 120 A C -0.367 177.308 177.584 0.151 0.000 1.115 120 A CA 0.201 52.342 52.037 0.174 0.000 0.812 120 A CB 0.361 19.417 19.000 0.093 0.000 1.064 120 A HN 0.744 nan 8.150 nan 0.000 0.489 121 A N 1.321 124.162 122.820 0.034 0.000 2.351 121 A HA 0.534 4.840 4.320 -0.023 0.000 0.257 121 A C -0.046 177.359 177.584 -0.297 0.000 1.087 121 A CA -0.229 51.580 52.037 -0.380 0.000 0.798 121 A CB 0.151 18.817 19.000 -0.557 0.000 1.033 121 A HN 1.064 nan 8.150 nan 0.000 0.488 122 V N 3.250 122.912 119.914 -0.420 0.000 2.394 122 V HA 0.320 4.426 4.120 -0.023 0.000 0.282 122 V C 0.191 176.156 176.094 -0.215 0.000 1.031 122 V CA -0.228 61.936 62.300 -0.227 0.000 0.881 122 V CB 0.837 32.553 31.823 -0.178 0.000 0.982 122 V HN 0.720 nan 8.190 nan 0.000 0.451 123 L N 5.714 126.870 121.223 -0.113 0.000 2.400 123 L HA 0.543 4.870 4.340 -0.023 0.000 0.264 123 L C -2.220 174.642 176.870 -0.015 0.000 1.061 123 L CA -2.020 52.781 54.840 -0.065 0.000 0.799 123 L CB 1.010 43.062 42.059 -0.012 0.000 1.240 123 L HN 0.379 nan 8.230 nan 0.000 0.461 124 P HA 0.022 nan 4.420 nan 0.000 0.269 124 P C -0.170 177.171 177.300 0.068 0.000 1.215 124 P CA -0.048 63.113 63.100 0.103 0.000 0.780 124 P CB 0.713 32.529 31.700 0.194 0.000 0.898 125 A N 2.241 125.097 122.820 0.059 0.000 2.072 125 A HA 0.037 4.343 4.320 -0.023 0.000 0.216 125 A C 0.631 178.233 177.584 0.030 0.000 1.156 125 A CA 1.296 53.354 52.037 0.035 0.000 0.701 125 A CB -0.842 18.172 19.000 0.024 0.000 0.816 125 A HN 0.809 nan 8.150 nan 0.000 0.458 126 N N -3.515 115.203 118.700 0.030 0.000 3.308 126 N HA 0.159 4.885 4.740 -0.023 0.000 0.276 126 N C -0.751 174.763 175.510 0.007 0.000 1.533 126 N CA -0.509 52.549 53.050 0.013 0.000 0.878 126 N CB 0.075 38.558 38.487 -0.006 0.000 1.566 126 N HN -0.142 nan 8.380 nan 0.000 0.546 127 N N -1.065 117.626 118.700 -0.016 0.000 2.273 127 N HA 0.217 4.943 4.740 -0.023 0.000 0.231 127 N C -0.354 175.114 175.510 -0.070 0.000 1.134 127 N CA -0.219 52.810 53.050 -0.034 0.000 0.856 127 N CB -0.408 38.056 38.487 -0.038 0.000 1.068 127 N HN 0.418 nan 8.380 nan 0.000 0.510 128 N N -0.135 118.518 118.700 -0.079 0.000 2.223 128 N HA -0.113 4.613 4.740 -0.023 0.000 0.185 128 N C 0.097 175.517 175.510 -0.151 0.000 1.016 128 N CA 0.836 53.827 53.050 -0.098 0.000 0.863 128 N CB -0.195 38.243 38.487 -0.081 0.000 0.983 128 N HN 0.282 nan 8.380 nan 0.000 0.429 129 N N 1.009 119.560 118.700 -0.247 0.000 2.372 129 N HA 0.055 4.781 4.740 -0.023 0.000 0.291 129 N C -0.481 174.726 175.510 -0.504 0.000 1.024 129 N CA -0.530 52.274 53.050 -0.410 0.000 0.873 129 N CB 1.368 39.490 38.487 -0.608 0.000 1.206 129 N HN -0.019 nan 8.380 nan 0.000 0.486 130 D N 2.252 122.461 120.400 -0.318 0.000 2.349 130 D HA -0.012 4.614 4.640 -0.023 0.000 0.214 130 D C -0.078 176.236 176.300 0.023 0.000 1.063 130 D CA 0.075 54.006 54.000 -0.115 0.000 0.847 130 D CB -0.408 40.367 40.800 -0.041 0.000 0.933 130 D HN 0.534 nan 8.370 nan 0.000 0.513 131 Y N -0.676 119.615 120.300 -0.015 0.000 4.851 131 Y HA -0.286 4.249 4.550 -0.024 0.000 0.235 131 Y C 0.938 176.826 175.900 -0.019 0.000 0.998 131 Y CA -0.028 58.060 58.100 -0.019 0.000 1.980 131 Y CB -2.352 36.093 38.460 -0.025 0.000 1.561 131 Y HN 0.290 nan 8.280 nan 0.000 0.585 132 A N 0.790 123.661 122.820 0.085 0.000 2.545 132 A HA 0.412 4.718 4.320 -0.023 0.000 0.253 132 A C 1.626 179.234 177.584 0.040 0.000 1.074 132 A CA 1.364 53.433 52.037 0.053 0.000 0.760 132 A CB -0.497 18.518 19.000 0.026 0.000 1.005 132 A HN 1.663 nan 8.150 nan 0.000 0.506 133 G N 2.230 111.051 108.800 0.036 0.000 2.232 133 G HA2 -0.196 3.750 3.960 -0.023 0.000 0.226 133 G HA3 -0.196 3.750 3.960 -0.023 0.000 0.226 133 G C 0.450 175.369 174.900 0.030 0.000 0.996 133 G CA 0.245 45.360 45.100 0.025 0.000 0.626 133 G HN 1.166 nan 8.290 nan 0.000 0.509 134 T N 2.350 116.936 114.554 0.053 0.000 2.884 134 T HA 0.491 4.827 4.350 -0.023 0.000 0.298 134 T C 0.355 175.067 174.700 0.020 0.000 0.998 134 T CA 0.714 62.847 62.100 0.056 0.000 1.124 134 T CB 1.449 70.387 68.868 0.116 0.000 0.931 134 T HN 0.174 nan 8.240 nan 0.000 0.531 135 T N 3.787 118.348 114.554 0.012 0.000 2.728 135 T HA 0.363 4.699 4.350 -0.023 0.000 0.296 135 T C 0.262 174.955 174.700 -0.012 0.000 0.940 135 T CA -0.488 61.609 62.100 -0.004 0.000 1.013 135 T CB -0.261 68.608 68.868 0.002 0.000 0.912 135 T HN 0.696 nan 8.240 nan 0.000 0.484 136 c N 2.883 121.457 118.600 -0.042 0.000 2.564 136 c HA 0.812 5.369 4.570 -0.023 0.000 0.381 136 c C 0.073 174.135 174.090 -0.048 0.000 1.297 136 c CA -0.772 55.522 56.329 -0.058 0.000 1.846 136 c CB 1.381 43.812 42.510 -0.132 0.000 2.198 136 c HN 0.562 nan 8.230 nan 0.000 0.507 137 V N 2.144 122.035 119.914 -0.038 0.000 2.444 137 V HA 0.450 4.556 4.120 -0.023 0.000 0.294 137 V C -0.194 175.815 176.094 -0.143 0.000 1.022 137 V CA -0.130 62.148 62.300 -0.038 0.000 0.850 137 V CB 1.200 33.079 31.823 0.095 0.000 0.992 137 V HN 0.733 nan 8.190 nan 0.000 0.426 138 I N 2.824 123.301 120.570 -0.155 0.000 2.428 138 I HA 0.924 5.080 4.170 -0.023 0.000 0.296 138 I C 0.168 176.138 176.117 -0.245 0.000 0.985 138 I CA -0.051 61.154 61.300 -0.158 0.000 1.260 138 I CB 1.897 39.871 38.000 -0.044 0.000 1.389 138 I HN 0.643 nan 8.210 nan 0.000 0.484 139 S N 3.070 118.585 115.700 -0.309 0.000 2.595 139 S HA 1.031 5.488 4.470 -0.023 0.000 0.281 139 S C -0.353 174.065 174.600 -0.304 0.000 1.117 139 S CA -0.326 57.611 58.200 -0.439 0.000 0.873 139 S CB 1.841 64.509 63.200 -0.887 0.000 1.108 139 S HN 1.474 nan 8.310 nan 0.000 0.477 140 G N -0.244 108.320 108.800 -0.392 0.000 2.316 140 G HA2 0.385 4.331 3.960 -0.023 0.000 0.296 140 G HA3 0.385 4.331 3.960 -0.023 0.000 0.296 140 G C -1.606 173.038 174.900 -0.425 0.000 1.399 140 G CA -0.782 44.137 45.100 -0.300 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.314 122.500 121.300 -0.190 0.000 2.693 141 W HA 0.436 5.082 4.660 -0.024 0.000 0.415 141 W C 0.880 177.250 176.519 -0.249 0.000 0.932 141 W CA -0.168 56.976 57.345 -0.334 0.000 2.200 141 W CB 1.061 30.099 29.460 -0.704 0.000 1.188 141 W HN 0.827 nan 8.180 nan 0.000 0.665 142 G N 1.026 109.859 108.800 0.054 0.000 2.588 142 G HA2 0.348 4.294 3.960 -0.023 0.000 0.281 142 G HA3 0.348 4.294 3.960 -0.023 0.000 0.281 142 G C 0.164 175.088 174.900 0.040 0.000 1.236 142 G CA -0.739 44.412 45.100 0.084 0.000 0.969 142 G HN -0.025 nan 8.290 nan 0.000 0.504 143 R N -1.150 119.377 120.500 0.045 0.000 2.697 143 R HA 0.129 4.455 4.340 -0.023 0.000 0.265 143 R C 1.302 177.608 176.300 0.011 0.000 1.009 143 R CA 0.931 57.048 56.100 0.027 0.000 1.099 143 R CB 0.292 30.610 30.300 0.030 0.000 0.965 143 R HN 0.665 nan 8.270 nan 0.000 0.428 144 T N -3.013 111.543 114.554 0.004 0.000 2.985 144 T HA 0.066 4.402 4.350 -0.023 0.000 0.254 144 T C 0.071 174.772 174.700 0.002 0.000 1.021 144 T CA 0.048 62.145 62.100 -0.004 0.000 0.957 144 T CB 0.095 68.956 68.868 -0.012 0.000 1.047 144 T HN 0.722 nan 8.240 nan 0.000 0.511 145 D N -0.134 120.270 120.400 0.007 0.000 2.958 145 D HA 0.454 5.080 4.640 -0.023 0.000 0.306 145 D C 1.187 177.495 176.300 0.013 0.000 1.226 145 D CA -0.283 53.723 54.000 0.009 0.000 1.032 145 D CB 0.170 40.974 40.800 0.007 0.000 1.400 145 D HN -0.024 nan 8.370 nan 0.000 0.587 146 G N -1.221 107.586 108.800 0.013 0.000 2.985 146 G HA2 0.204 4.150 3.960 -0.023 0.000 0.209 146 G HA3 0.204 4.150 3.960 -0.023 0.000 0.209 146 G C 0.671 175.578 174.900 0.013 0.000 1.165 146 G CA 0.929 46.037 45.100 0.014 0.000 0.776 146 G HN 0.719 nan 8.290 nan 0.000 0.541 150 N N 0.859 119.569 118.700 0.017 0.000 2.503 150 N HA 0.348 5.074 4.740 -0.023 0.000 0.267 150 N C -0.452 175.071 175.510 0.021 0.000 1.214 150 N CA 0.232 53.291 53.050 0.015 0.000 0.959 150 N CB 1.110 39.602 38.487 0.008 0.000 1.142 150 N HN 0.130 nan 8.380 nan 0.000 0.455 151 L N 2.118 123.353 121.223 0.020 0.000 2.346 151 L HA 0.468 4.794 4.340 -0.023 0.000 0.276 151 L C -1.976 174.903 176.870 0.014 0.000 1.006 151 L CA -1.792 53.064 54.840 0.026 0.000 0.817 151 L CB 2.034 44.114 42.059 0.035 0.000 1.272 151 L HN 0.305 nan 8.230 nan 0.000 0.421 152 P HA 0.052 nan 4.420 nan 0.000 0.272 152 P C -0.392 176.934 177.300 0.044 0.000 1.223 152 P CA -0.172 62.935 63.100 0.011 0.000 0.784 152 P CB 1.541 33.232 31.700 -0.015 0.000 0.923 153 D N 1.291 121.681 120.400 -0.017 0.000 2.149 153 D HA -0.001 4.626 4.640 -0.023 0.000 0.206 153 D C 0.503 176.764 176.300 -0.065 0.000 0.967 153 D CA 0.730 54.698 54.000 -0.053 0.000 0.848 153 D CB -0.068 40.675 40.800 -0.096 0.000 0.998 153 D HN 0.308 nan 8.370 nan 0.000 0.474 154 I N 1.371 121.823 120.570 -0.197 0.000 2.396 154 I HA 0.121 4.278 4.170 -0.023 0.000 0.292 154 I C -0.163 175.746 176.117 -0.346 0.000 0.999 154 I CA -1.205 59.821 61.300 -0.456 0.000 1.310 154 I CB 1.583 39.217 38.000 -0.610 0.000 1.404 154 I HN 0.022 nan 8.210 nan 0.000 0.496 155 L N 7.083 128.003 121.223 -0.505 0.000 2.628 155 L HA -0.034 4.293 4.340 -0.023 0.000 0.274 155 L C -0.023 176.586 176.870 -0.436 0.000 1.209 155 L CA 0.836 55.173 54.840 -0.838 0.000 0.930 155 L CB -0.197 41.448 42.059 -0.690 0.000 1.183 155 L HN 0.496 nan 8.230 nan 0.000 0.492 156 Q N 5.272 124.809 119.800 -0.438 0.000 2.214 156 Q HA 0.502 4.829 4.340 -0.023 0.000 0.251 156 Q C -0.654 175.222 176.000 -0.205 0.000 0.936 156 Q CA -0.447 55.221 55.803 -0.227 0.000 0.894 156 Q CB 1.824 30.457 28.738 -0.176 0.000 1.252 156 Q HN 0.730 nan 8.270 nan 0.000 0.448 157 K N -1.396 118.945 120.400 -0.099 0.000 2.512 157 K HA 0.779 5.086 4.320 -0.023 0.000 0.263 157 K C -1.070 175.505 176.600 -0.041 0.000 0.966 157 K CA -0.814 55.419 56.287 -0.090 0.000 0.851 157 K CB 2.018 34.546 32.500 0.047 0.000 1.395 157 K HN 0.349 nan 8.250 nan 0.000 0.440 158 S N 0.347 116.020 115.700 -0.046 0.000 2.543 158 S HA 0.371 4.827 4.470 -0.023 0.000 0.271 158 S C -1.444 173.144 174.600 -0.020 0.000 1.148 158 S CA -0.685 57.501 58.200 -0.023 0.000 0.914 158 S CB 1.854 65.036 63.200 -0.029 0.000 1.096 158 S HN 0.565 nan 8.310 nan 0.000 0.471 159 S N 3.258 118.956 115.700 -0.004 0.000 2.489 159 S HA 0.671 5.127 4.470 -0.023 0.000 0.277 159 S C -0.507 174.082 174.600 -0.019 0.000 1.230 159 S CA -0.396 57.801 58.200 -0.005 0.000 1.053 159 S CB 0.178 63.383 63.200 0.008 0.000 0.955 159 S HN 0.608 nan 8.310 nan 0.000 0.488 160 I N 5.037 125.587 120.570 -0.034 0.000 2.775 160 I HA 0.470 4.627 4.170 -0.023 0.000 0.295 160 I C -2.729 173.360 176.117 -0.048 0.000 1.287 160 I CA -2.492 58.785 61.300 -0.039 0.000 1.029 160 I CB 2.724 40.696 38.000 -0.047 0.000 1.282 160 I HN 0.407 nan 8.210 nan 0.000 0.426 161 P HA 0.240 nan 4.420 nan 0.000 0.284 161 P C -0.948 176.329 177.300 -0.038 0.000 1.258 161 P CA -0.268 62.814 63.100 -0.030 0.000 0.824 161 P CB 1.824 33.516 31.700 -0.014 0.000 1.038 162 V N 3.837 123.735 119.914 -0.027 0.000 2.649 162 V HA 0.215 4.321 4.120 -0.023 0.000 0.292 162 V C 0.910 177.008 176.094 0.006 0.000 1.055 162 V CA -0.241 62.048 62.300 -0.019 0.000 1.023 162 V CB 0.532 32.364 31.823 0.016 0.000 0.992 162 V HN 0.440 nan 8.190 nan 0.000 0.480 163 I N 1.344 121.920 120.570 0.009 0.000 2.750 163 I HA 0.709 4.866 4.170 -0.023 0.000 0.308 163 I C 0.529 176.664 176.117 0.030 0.000 1.016 163 I CA -0.599 60.712 61.300 0.017 0.000 1.098 163 I CB 2.124 40.131 38.000 0.012 0.000 1.279 163 I HN 0.676 nan 8.210 nan 0.000 0.454 164 T N 0.196 114.767 114.554 0.028 0.000 2.855 164 T HA 0.086 4.423 4.350 -0.023 0.000 0.314 164 T C 0.995 175.723 174.700 0.046 0.000 1.077 164 T CA 0.145 62.264 62.100 0.033 0.000 1.095 164 T CB 0.753 69.636 68.868 0.024 0.000 0.987 164 T HN 0.758 nan 8.240 nan 0.000 0.546 165 T N 1.839 116.424 114.554 0.052 0.000 2.833 165 T HA -0.001 4.335 4.350 -0.023 0.000 0.269 165 T C 2.362 177.108 174.700 0.076 0.000 1.054 165 T CA 1.208 63.353 62.100 0.075 0.000 1.135 165 T CB -0.719 68.192 68.868 0.071 0.000 0.869 165 T HN 0.817 nan 8.240 nan 0.000 0.466 166 A N 1.263 124.116 122.820 0.056 0.000 1.933 166 A HA -0.139 4.167 4.320 -0.023 0.000 0.218 166 A C 2.280 179.897 177.584 0.055 0.000 1.175 166 A CA 1.372 53.441 52.037 0.053 0.000 0.628 166 A CB -0.532 18.491 19.000 0.038 0.000 0.814 166 A HN 0.504 nan 8.150 nan 0.000 0.444 167 Q N -1.580 118.249 119.800 0.047 0.000 2.083 167 Q HA -0.142 4.185 4.340 -0.023 0.000 0.198 167 Q C 2.277 178.311 176.000 0.057 0.000 0.969 167 Q CA 1.356 57.185 55.803 0.043 0.000 0.838 167 Q CB -0.367 28.389 28.738 0.030 0.000 0.900 167 Q HN 0.749 nan 8.270 nan 0.000 0.436 168 c N 0.029 118.668 118.600 0.065 0.000 2.440 168 c HA -0.124 4.432 4.570 -0.023 0.000 0.278 168 c C 2.798 176.953 174.090 0.108 0.000 1.295 168 c CA 1.293 57.668 56.329 0.077 0.000 1.738 168 c CB -0.792 41.764 42.510 0.076 0.000 1.987 168 c HN 0.519 nan 8.230 nan 0.000 0.492 169 T N 0.195 114.818 114.554 0.115 0.000 2.737 169 T HA -0.069 4.268 4.350 -0.023 0.000 0.265 169 T C 1.980 176.747 174.700 0.111 0.000 1.038 169 T CA 1.680 63.856 62.100 0.127 0.000 1.144 169 T CB -0.369 68.569 68.868 0.116 0.000 0.866 169 T HN 0.662 nan 8.240 nan 0.000 0.434 170 A N 1.037 123.911 122.820 0.089 0.000 1.933 170 A HA 0.141 4.447 4.320 -0.023 0.000 0.218 170 A C 2.528 180.169 177.584 0.094 0.000 1.175 170 A CA 1.915 53.999 52.037 0.078 0.000 0.628 170 A CB -0.930 18.104 19.000 0.057 0.000 0.814 170 A HN 0.528 nan 8.150 nan 0.000 0.444 171 A N -1.478 121.407 122.820 0.107 0.000 2.014 171 A HA 0.230 4.536 4.320 -0.023 0.000 0.218 171 A C 1.397 179.139 177.584 0.263 0.000 1.163 171 A CA 0.837 52.962 52.037 0.147 0.000 0.652 171 A CB -0.268 18.799 19.000 0.113 0.000 0.808 171 A HN 0.451 nan 8.150 nan 0.000 0.449 172 M N -2.322 117.404 119.600 0.209 0.000 2.363 172 M HA 0.340 4.807 4.480 -0.023 0.000 0.280 172 M C 1.817 178.203 176.300 0.143 0.000 1.182 172 M CA 0.274 55.692 55.300 0.198 0.000 0.974 172 M CB -0.941 31.782 32.600 0.206 0.000 1.452 172 M HN 0.339 nan 8.290 nan 0.000 0.507 173 G N 0.759 109.503 108.800 -0.092 0.000 5.415 173 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.225 173 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.225 173 G C 0.525 175.323 174.900 -0.170 0.000 1.015 173 G CA 1.398 46.412 45.100 -0.144 0.000 0.544 173 G HN 0.968 nan 8.290 nan 0.000 0.911 174 A N -0.226 122.536 122.820 -0.096 0.000 2.451 174 A HA 0.559 4.865 4.320 -0.023 0.000 0.266 174 A C 0.173 177.793 177.584 0.061 0.000 1.119 174 A CA -0.024 52.008 52.037 -0.009 0.000 0.786 174 A CB 0.069 19.159 19.000 0.149 0.000 1.061 174 A HN 0.431 nan 8.150 nan 0.000 0.503 175 N N 2.486 121.239 118.700 0.088 0.000 2.540 175 N HA 0.411 5.137 4.740 -0.023 0.000 0.275 175 N C -1.118 174.571 175.510 0.298 0.000 1.053 175 N CA -0.534 52.587 53.050 0.118 0.000 0.876 175 N CB 0.667 39.144 38.487 -0.017 0.000 1.284 175 N HN 0.469 nan 8.380 nan 0.000 0.518 176 I N 3.578 124.365 120.570 0.360 0.000 2.396 176 I HA 0.432 4.588 4.170 -0.023 0.000 0.292 176 I C -0.038 176.381 176.117 0.503 0.000 0.999 176 I CA -0.583 61.045 61.300 0.547 0.000 1.310 176 I CB 0.263 38.486 38.000 0.372 0.000 1.404 176 I HN 0.575 nan 8.210 nan 0.000 0.496 177 W N 5.656 127.107 121.300 0.251 0.000 3.055 177 W HA 0.444 5.089 4.660 -0.025 0.000 0.340 177 W C 0.333 176.858 176.519 0.009 0.000 1.180 177 W CA -1.102 56.265 57.345 0.037 0.000 1.077 177 W CB -0.247 29.178 29.460 -0.058 0.000 1.479 177 W HN 0.382 nan 8.180 nan 0.000 0.593 178 D N 0.166 120.524 120.400 -0.070 0.000 2.221 178 D HA -0.188 4.438 4.640 -0.023 0.000 0.204 178 D C 1.115 177.195 176.300 -0.367 0.000 0.982 178 D CA 1.443 55.309 54.000 -0.223 0.000 0.857 178 D CB -0.061 40.586 40.800 -0.255 0.000 0.934 178 D HN 0.275 nan 8.370 nan 0.000 0.475 179 N N 0.016 118.214 118.700 -0.837 0.000 2.314 179 N HA -0.047 4.679 4.740 -0.023 0.000 0.200 179 N C -0.211 175.292 175.510 -0.013 0.000 1.135 179 N CA 0.168 52.913 53.050 -0.508 0.000 0.835 179 N CB 0.236 38.248 38.487 -0.791 0.000 0.989 179 N HN 0.281 nan 8.380 nan 0.000 0.478 180 H N 0.584 119.742 119.070 0.148 0.000 2.463 180 H HA 0.369 4.911 4.556 -0.023 0.000 0.332 180 H C -0.214 175.196 175.328 0.137 0.000 1.127 180 H CA -0.470 55.722 56.048 0.241 0.000 1.238 180 H CB 1.979 31.928 29.762 0.312 0.000 1.478 180 H HN -0.010 nan 8.280 nan 0.000 0.499 181 I N 3.043 123.767 120.570 0.257 0.000 2.406 181 I HA 0.246 4.402 4.170 -0.023 0.000 0.290 181 I C -0.545 175.634 176.117 0.104 0.000 0.999 181 I CA -0.330 61.061 61.300 0.152 0.000 1.124 181 I CB 0.390 38.461 38.000 0.119 0.000 1.289 181 I HN 0.467 nan 8.210 nan 0.000 0.441 182 c N 5.766 124.399 118.600 0.056 0.000 2.349 182 c HA 0.763 5.319 4.570 -0.023 0.000 0.361 182 c C -0.116 173.959 174.090 -0.025 0.000 1.189 182 c CA -0.546 55.788 56.329 0.009 0.000 2.155 182 c CB 1.536 44.046 42.510 0.000 0.000 2.336 182 c HN 0.540 nan 8.230 nan 0.000 0.540 183 V N 1.492 121.386 119.914 -0.033 0.000 2.733 183 V HA 0.579 4.685 4.120 -0.023 0.000 0.306 183 V C -0.964 175.115 176.094 -0.025 0.000 1.084 183 V CA -0.158 62.109 62.300 -0.056 0.000 0.905 183 V CB 1.814 33.557 31.823 -0.132 0.000 1.010 183 V HN 0.949 nan 8.190 nan 0.000 0.424 184 Q N 2.708 122.493 119.800 -0.024 0.000 2.284 184 Q HA 0.357 4.683 4.340 -0.023 0.000 0.269 184 Q C -0.839 175.149 176.000 -0.021 0.000 1.026 184 Q CA -0.490 55.303 55.803 -0.017 0.000 0.831 184 Q CB 2.583 31.312 28.738 -0.015 0.000 1.322 184 Q HN 0.877 nan 8.270 nan 0.000 0.419 185 D N 1.870 122.258 120.400 -0.019 0.000 2.306 185 D HA 0.243 4.870 4.640 -0.023 0.000 0.282 185 D C 0.604 176.889 176.300 -0.025 0.000 1.195 185 D CA 1.066 55.054 54.000 -0.020 0.000 0.955 185 D CB 0.262 41.053 40.800 -0.015 0.000 0.921 185 D HN 0.631 nan 8.370 nan 0.000 0.269 186 G N -1.009 107.776 108.800 -0.025 0.000 4.044 186 G HA2 0.157 4.104 3.960 -0.023 0.000 0.297 186 G HA3 0.157 4.104 3.960 -0.023 0.000 0.297 186 G C 0.268 175.161 174.900 -0.012 0.000 1.101 186 G CA -0.252 44.832 45.100 -0.026 0.000 0.884 186 G HN 0.332 nan 8.290 nan 0.000 0.538 187 N N -0.782 117.914 118.700 -0.008 0.000 2.407 187 N HA 0.106 4.832 4.740 -0.023 0.000 0.182 187 N C 0.410 175.920 175.510 0.000 0.000 1.079 187 N CA 0.220 53.269 53.050 -0.003 0.000 0.882 187 N CB 0.947 39.432 38.487 -0.004 0.000 1.106 187 N HN 0.192 nan 8.380 nan 0.000 0.461 188 T N -0.697 113.857 114.554 -0.001 0.000 2.893 188 T HA 0.756 5.092 4.350 -0.023 0.000 0.291 188 T C -0.609 174.095 174.700 0.005 0.000 1.028 188 T CA -0.586 61.514 62.100 -0.000 0.000 0.995 188 T CB 1.614 70.478 68.868 -0.006 0.000 1.051 188 T HN 0.198 nan 8.240 nan 0.000 0.470 189 G N 1.082 109.888 108.800 0.011 0.000 2.488 189 G HA2 0.676 4.622 3.960 -0.023 0.000 0.301 189 G HA3 0.676 4.622 3.960 -0.023 0.000 0.301 189 G C -1.128 173.789 174.900 0.029 0.000 1.339 189 G CA -0.155 44.960 45.100 0.025 0.000 0.803 189 G HN 0.990 nan 8.290 nan 0.000 0.482 190 A N -1.485 121.362 122.820 0.044 0.000 2.271 190 A HA 0.816 5.122 4.320 -0.023 0.000 0.288 190 A C -0.031 177.559 177.584 0.009 0.000 1.094 190 A CA -0.005 52.049 52.037 0.028 0.000 0.828 190 A CB 0.965 19.977 19.000 0.021 0.000 1.091 190 A HN 1.796 nan 8.150 nan 0.000 0.493 191 c N -0.148 118.456 118.600 0.006 0.000 3.340 191 c HA 0.444 5.001 4.570 -0.023 0.000 0.333 191 c C -0.668 173.435 174.090 0.022 0.000 1.464 191 c CA -1.133 55.204 56.329 0.014 0.000 1.337 191 c CB 1.185 43.706 42.510 0.019 0.000 1.740 191 c HN 0.955 nan 8.230 nan 0.000 0.450 192 N N 1.111 119.829 118.700 0.030 0.000 2.292 192 N HA 0.272 4.998 4.740 -0.023 0.000 0.258 192 N C 0.938 176.497 175.510 0.082 0.000 1.261 192 N CA 1.543 54.622 53.050 0.048 0.000 0.845 192 N CB 0.354 38.866 38.487 0.042 0.000 1.064 192 N HN 1.342 nan 8.380 nan 0.000 0.471 193 G N 1.774 110.639 108.800 0.109 0.000 2.232 193 G HA2 -0.227 3.719 3.960 -0.023 0.000 0.226 193 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.226 193 G C 0.489 175.537 174.900 0.247 0.000 0.996 193 G CA 0.014 45.239 45.100 0.208 0.000 0.626 193 G HN 0.561 nan 8.290 nan 0.000 0.509 194 D N 1.021 121.492 120.400 0.118 0.000 2.346 194 D HA 0.199 4.825 4.640 -0.023 0.000 0.206 194 D C 1.463 177.773 176.300 0.017 0.000 1.001 194 D CA 0.779 54.825 54.000 0.076 0.000 0.871 194 D CB 0.066 40.876 40.800 0.017 0.000 0.943 194 D HN 0.380 nan 8.370 nan 0.000 0.518 195 S N -0.404 115.294 115.700 -0.003 0.000 2.571 195 S HA 0.220 4.676 4.470 -0.023 0.000 0.298 195 S C 1.635 176.175 174.600 -0.099 0.000 1.280 195 S CA 0.898 59.064 58.200 -0.056 0.000 1.052 195 S CB 0.714 63.924 63.200 0.016 0.000 0.799 195 S HN 0.482 nan 8.310 nan 0.000 0.501 196 G N 1.794 110.508 108.800 -0.144 0.000 2.304 196 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.252 196 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.252 196 G C 0.476 175.365 174.900 -0.018 0.000 1.014 196 G CA 0.219 45.252 45.100 -0.111 0.000 0.619 196 G HN 1.180 nan 8.290 nan 0.000 0.525 197 G N 0.813 109.622 108.800 0.015 0.000 2.616 197 G HA2 0.593 4.539 3.960 -0.023 0.000 0.268 197 G HA3 0.593 4.539 3.960 -0.023 0.000 0.268 197 G C -2.044 172.936 174.900 0.135 0.000 1.213 197 G CA -0.274 44.877 45.100 0.085 0.000 0.926 197 G HN 0.353 nan 8.290 nan 0.000 0.523 198 P HA 0.279 nan 4.420 nan 0.000 0.276 198 P C -0.763 176.635 177.300 0.163 0.000 1.244 198 P CA -0.623 62.587 63.100 0.182 0.000 0.801 198 P CB 1.397 33.240 31.700 0.239 0.000 1.006 199 L N 2.627 123.880 121.223 0.051 0.000 2.301 199 L HA 0.395 4.721 4.340 -0.023 0.000 0.278 199 L C -0.641 176.139 176.870 -0.151 0.000 1.022 199 L CA -0.200 54.500 54.840 -0.232 0.000 0.854 199 L CB -0.299 41.408 42.059 -0.586 0.000 1.226 199 L HN 0.172 nan 8.230 nan 0.000 0.429 200 N N 5.072 123.724 118.700 -0.080 0.000 2.420 200 N HA 0.305 5.032 4.740 -0.023 0.000 0.249 200 N C -1.089 174.408 175.510 -0.021 0.000 1.033 200 N CA -0.257 52.820 53.050 0.045 0.000 0.944 200 N CB 1.059 39.717 38.487 0.285 0.000 1.113 200 N HN 0.526 nan 8.380 nan 0.000 0.502 201 c N 2.694 121.229 118.600 -0.109 0.000 2.493 201 c HA 0.513 5.069 4.570 -0.023 0.000 0.326 201 c C -2.119 171.937 174.090 -0.057 0.000 1.200 201 c CA -1.401 54.849 56.329 -0.132 0.000 1.739 201 c CB 2.145 44.452 42.510 -0.338 0.000 2.300 201 c HN 0.545 nan 8.230 nan 0.000 0.500 202 P HA 0.234 nan 4.420 nan 0.000 0.276 202 P C -0.926 176.410 177.300 0.061 0.000 1.253 202 P CA 0.638 63.760 63.100 0.037 0.000 0.766 202 P CB 0.679 32.405 31.700 0.043 0.000 0.845 203 D N 2.948 123.386 120.400 0.064 0.000 3.250 203 D HA 0.343 4.969 4.640 -0.023 0.000 0.252 203 D C 0.407 176.748 176.300 0.069 0.000 1.342 203 D CA 0.311 54.378 54.000 0.111 0.000 0.807 203 D CB -0.158 40.762 40.800 0.201 0.000 1.449 203 D HN 0.610 nan 8.370 nan 0.000 0.610 207 T N 1.776 116.367 114.554 0.061 0.000 2.834 207 T HA 0.446 4.782 4.350 -0.023 0.000 0.298 207 T C 0.469 175.124 174.700 -0.075 0.000 0.966 207 T CA 0.255 62.398 62.100 0.072 0.000 1.141 207 T CB 0.289 69.313 68.868 0.260 0.000 0.905 207 T HN 0.469 nan 8.240 nan 0.000 0.535 208 R N 1.714 122.140 120.500 -0.124 0.000 2.854 208 R HA 0.584 4.911 4.340 -0.023 0.000 0.271 208 R C -1.064 175.073 176.300 -0.271 0.000 0.996 208 R CA -1.017 54.937 56.100 -0.243 0.000 0.961 208 R CB 1.766 31.973 30.300 -0.154 0.000 1.182 208 R HN 0.325 nan 8.270 nan 0.000 0.479 209 V N 3.045 122.756 119.914 -0.338 0.000 2.339 209 V HA 0.040 4.146 4.120 -0.023 0.000 0.261 209 V C 1.069 177.064 176.094 -0.165 0.000 1.058 209 V CA -0.066 62.091 62.300 -0.239 0.000 0.897 209 V CB 1.073 32.732 31.823 -0.274 0.000 1.052 209 V HN 0.734 nan 8.190 nan 0.000 0.480 210 V N 2.141 121.938 119.914 -0.195 0.000 3.621 210 V HA 0.678 4.784 4.120 -0.023 0.000 0.285 210 V C 0.696 176.746 176.094 -0.073 0.000 1.346 210 V CA 0.719 62.903 62.300 -0.193 0.000 1.104 210 V CB 0.117 31.618 31.823 -0.536 0.000 0.913 210 V HN 0.741 nan 8.190 nan 0.000 0.432 211 G N -0.800 107.986 108.800 -0.023 0.000 2.704 211 G HA2 0.603 4.549 3.960 -0.023 0.000 0.293 211 G HA3 0.603 4.549 3.960 -0.023 0.000 0.293 211 G C -1.849 173.204 174.900 0.255 0.000 1.421 211 G CA -0.523 44.655 45.100 0.130 0.000 0.870 211 G HN 0.210 nan 8.290 nan 0.000 0.492 212 V N 1.108 121.186 119.914 0.273 0.000 2.443 212 V HA 0.376 4.482 4.120 -0.023 0.000 0.293 212 V C 0.359 176.403 176.094 -0.085 0.000 1.021 212 V CA -0.702 61.669 62.300 0.118 0.000 0.848 212 V CB 1.466 33.297 31.823 0.013 0.000 0.998 212 V HN 0.870 nan 8.190 nan 0.000 0.424 213 T N 3.341 117.670 114.554 -0.375 0.000 2.866 213 T HA 0.067 4.403 4.350 -0.023 0.000 0.293 213 T C 0.970 175.438 174.700 -0.386 0.000 1.005 213 T CA 0.925 62.492 62.100 -0.890 0.000 1.162 213 T CB 0.965 69.468 68.868 -0.609 0.000 0.968 213 T HN 0.806 nan 8.240 nan 0.000 0.530 214 S N 2.737 118.216 115.700 -0.367 0.000 3.334 214 S HA 0.405 4.861 4.470 -0.023 0.000 0.224 214 S C -0.756 173.815 174.600 -0.048 0.000 0.959 214 S CA -0.472 57.696 58.200 -0.054 0.000 0.815 214 S CB 0.459 63.696 63.200 0.062 0.000 0.861 214 S HN 0.859 nan 8.310 nan 0.000 0.596 215 W N 0.916 122.032 121.300 -0.307 0.000 3.074 215 W HA 0.594 5.240 4.660 -0.024 0.000 0.332 215 W C -0.372 176.035 176.519 -0.186 0.000 1.253 215 W CA -0.305 56.848 57.345 -0.319 0.000 1.180 215 W CB 0.643 29.851 29.460 -0.421 0.000 1.445 215 W HN 0.232 nan 8.180 nan 0.000 0.573 216 V N -0.926 119.063 119.914 0.126 0.000 5.565 216 V HA 0.370 4.476 4.120 -0.023 0.000 0.103 216 V C 1.121 177.340 176.094 0.209 0.000 0.857 216 V CA -0.487 61.850 62.300 0.062 0.000 1.349 216 V CB -0.615 31.216 31.823 0.015 0.000 2.344 216 V HN 0.539 nan 8.190 nan 0.000 0.429 217 L N 2.877 124.105 121.223 0.008 0.000 7.011 217 L HA -0.049 4.278 4.340 -0.023 0.000 0.603 217 L C 1.601 178.476 176.870 0.008 0.000 1.475 217 L CA 1.579 56.423 54.840 0.007 0.000 0.576 217 L CB -1.603 40.461 42.059 0.008 0.000 1.630 217 L HN 1.212 nan 8.230 nan 0.000 0.489 218 G N -1.349 107.456 108.800 0.007 0.000 2.168 218 G HA2 -0.259 3.687 3.960 -0.023 0.000 0.257 218 G HA3 -0.259 3.687 3.960 -0.023 0.000 0.257 218 G C 0.373 175.282 174.900 0.015 0.000 0.997 218 G CA 0.215 45.320 45.100 0.009 0.000 0.708 218 G HN 0.934 nan 8.290 nan 0.000 0.520 219 A N -0.613 122.218 122.820 0.019 0.000 2.301 219 A HA 0.616 4.922 4.320 -0.023 0.000 0.298 219 A C 0.894 178.497 177.584 0.033 0.000 1.185 219 A CA 0.148 52.200 52.037 0.024 0.000 0.830 219 A CB 0.576 19.591 19.000 0.025 0.000 1.112 219 A HN 0.944 nan 8.150 nan 0.000 0.508 220 c N 2.382 121.003 118.600 0.034 0.000 2.653 220 c HA 0.299 4.855 4.570 -0.023 0.000 0.421 220 c C 0.526 174.652 174.090 0.060 0.000 1.334 220 c CA -0.091 56.264 56.329 0.044 0.000 1.885 220 c CB -1.126 41.404 42.510 0.035 0.000 2.645 220 c HN 0.650 nan 8.230 nan 0.000 0.601 221 L N 5.691 126.967 121.223 0.090 0.000 2.297 221 L HA 0.258 4.584 4.340 -0.023 0.000 0.277 221 L C -1.648 175.307 176.870 0.141 0.000 1.040 221 L CA -1.301 53.617 54.840 0.131 0.000 0.867 221 L CB 1.083 43.272 42.059 0.217 0.000 1.244 221 L HN 0.472 nan 8.230 nan 0.000 0.433 222 P HA -0.109 nan 4.420 nan 0.000 0.231 222 P C 0.676 177.987 177.300 0.019 0.000 1.158 222 P CA 0.806 63.935 63.100 0.048 0.000 0.763 222 P CB 0.248 31.962 31.700 0.024 0.000 0.805 223 D N -2.266 118.134 120.400 0.000 0.000 2.349 223 D HA 0.013 4.639 4.640 -0.023 0.000 0.224 223 D C -0.169 175.957 176.300 -0.290 0.000 1.029 223 D CA 0.546 54.464 54.000 -0.137 0.000 0.879 223 D CB 0.061 40.753 40.800 -0.180 0.000 0.906 223 D HN 0.190 nan 8.370 nan 0.000 0.528 224 Y N 0.009 120.313 120.300 0.007 0.000 2.446 224 Y HA 0.314 4.851 4.550 -0.023 0.000 0.345 224 Y C -1.930 173.958 175.900 -0.019 0.000 0.984 224 Y CA -2.540 55.564 58.100 0.006 0.000 1.058 224 Y CB 1.783 40.259 38.460 0.026 0.000 1.220 224 Y HN -0.185 nan 8.280 nan 0.000 0.455 225 P HA 0.064 nan 4.420 nan 0.000 0.270 225 P C -0.705 176.572 177.300 -0.039 0.000 1.223 225 P CA -0.125 62.987 63.100 0.020 0.000 0.785 225 P CB 0.675 32.370 31.700 -0.008 0.000 0.923 226 S N 0.256 115.934 115.700 -0.037 0.000 2.457 226 S HA 0.335 4.791 4.470 -0.023 0.000 0.289 226 S C -0.218 174.326 174.600 -0.093 0.000 1.163 226 S CA -0.568 57.603 58.200 -0.048 0.000 1.078 226 S CB 0.318 63.589 63.200 0.118 0.000 0.987 226 S HN 0.118 nan 8.310 nan 0.000 0.482 227 V N 5.289 124.962 119.914 -0.403 0.000 2.370 227 V HA 0.417 4.524 4.120 -0.023 0.000 0.279 227 V C -1.004 174.894 176.094 -0.327 0.000 1.029 227 V CA -0.479 61.498 62.300 -0.539 0.000 0.870 227 V CB 0.322 31.258 31.823 -1.478 0.000 0.984 227 V HN 0.748 nan 8.190 nan 0.000 0.451 228 Y N 1.455 121.639 120.300 -0.193 0.000 2.549 228 Y HA 0.487 5.023 4.550 -0.023 0.000 0.339 228 Y C 0.909 176.853 175.900 0.073 0.000 1.053 228 Y CA -0.921 57.145 58.100 -0.058 0.000 1.105 228 Y CB 1.804 40.239 38.460 -0.042 0.000 1.258 228 Y HN 0.512 nan 8.280 nan 0.000 0.478 229 T N 2.602 117.287 114.554 0.219 0.000 2.814 229 T HA 0.189 4.525 4.350 -0.023 0.000 0.297 229 T C 0.157 174.991 174.700 0.223 0.000 0.956 229 T CA -0.587 61.650 62.100 0.228 0.000 1.123 229 T CB 0.044 68.930 68.868 0.029 0.000 0.902 229 T HN 0.380 nan 8.240 nan 0.000 0.528 230 R N 3.653 124.317 120.500 0.274 0.000 2.357 230 R HA 0.152 4.479 4.340 -0.023 0.000 0.330 230 R C 1.042 177.518 176.300 0.295 0.000 1.102 230 R CA -0.184 56.056 56.100 0.233 0.000 0.974 230 R CB -0.276 30.127 30.300 0.171 0.000 1.002 230 R HN 0.529 nan 8.270 nan 0.000 0.463 231 V N 2.847 122.889 119.914 0.213 0.000 2.343 231 V HA -0.281 3.826 4.120 -0.023 0.000 0.247 231 V C 2.171 178.407 176.094 0.236 0.000 1.051 231 V CA 2.306 64.739 62.300 0.222 0.000 1.036 231 V CB -0.323 31.571 31.823 0.119 0.000 0.654 231 V HN 0.942 nan 8.190 nan 0.000 0.451 232 S N 0.945 116.754 115.700 0.182 0.000 2.465 232 S HA -0.074 4.382 4.470 -0.023 0.000 0.241 232 S C 1.715 176.363 174.600 0.080 0.000 1.000 232 S CA 1.141 59.424 58.200 0.139 0.000 0.964 232 S CB -0.398 62.892 63.200 0.150 0.000 0.763 232 S HN 0.596 nan 8.310 nan 0.000 0.512 233 A N -0.477 122.380 122.820 0.063 0.000 2.307 233 A HA 0.455 4.761 4.320 -0.023 0.000 0.218 233 A C 0.471 177.833 177.584 -0.370 0.000 1.228 233 A CA -0.167 51.768 52.037 -0.170 0.000 0.857 233 A CB -0.326 18.488 19.000 -0.309 0.000 0.897 233 A HN 0.622 nan 8.150 nan 0.000 0.495 234 Y N -1.506 118.839 120.300 0.076 0.000 2.768 234 Y HA 0.299 4.835 4.550 -0.025 0.000 0.249 234 Y C 1.172 177.207 175.900 0.226 0.000 1.146 234 Y CA -0.604 57.596 58.100 0.167 0.000 1.171 234 Y CB -0.097 38.461 38.460 0.163 0.000 1.249 234 Y HN 0.147 nan 8.280 nan 0.000 0.567 235 L N -0.508 120.860 121.223 0.241 0.000 2.079 235 L HA -0.155 4.171 4.340 -0.023 0.000 0.210 235 L C 2.430 179.407 176.870 0.178 0.000 1.081 235 L CA 1.832 56.784 54.840 0.187 0.000 0.752 235 L CB -0.507 41.619 42.059 0.112 0.000 0.896 235 L HN 0.525 nan 8.230 nan 0.000 0.433 236 G N -0.984 107.922 108.800 0.176 0.000 2.404 236 G HA2 -0.308 3.638 3.960 -0.023 0.000 0.215 236 G HA3 -0.308 3.638 3.960 -0.023 0.000 0.215 236 G C 1.261 176.278 174.900 0.195 0.000 1.174 236 G CA 0.405 45.594 45.100 0.148 0.000 0.780 236 G HN 0.454 nan 8.290 nan 0.000 0.537 237 W N 1.308 122.689 121.300 0.135 0.000 2.338 237 W HA -0.060 4.591 4.660 -0.016 0.000 0.304 237 W C 2.348 178.952 176.519 0.143 0.000 1.212 237 W CA 1.473 58.916 57.345 0.163 0.000 1.264 237 W CB -0.109 29.538 29.460 0.312 0.000 1.142 237 W HN 0.186 nan 8.180 nan 0.000 0.512 238 I N -0.022 120.756 120.570 0.346 0.000 2.202 238 I HA -0.184 3.973 4.170 -0.023 0.000 0.242 238 I C 2.626 178.728 176.117 -0.025 0.000 1.091 238 I CA 1.601 62.992 61.300 0.151 0.000 1.368 238 I CB -1.292 36.852 38.000 0.241 0.000 1.058 238 I HN 0.124 nan 8.210 nan 0.000 0.410 239 G N -0.120 108.693 108.800 0.022 0.000 2.471 239 G HA2 -0.199 3.747 3.960 -0.023 0.000 0.219 239 G HA3 -0.199 3.747 3.960 -0.023 0.000 0.219 239 G C 1.116 175.978 174.900 -0.064 0.000 1.125 239 G CA 0.686 45.780 45.100 -0.011 0.000 0.775 239 G HN 0.279 nan 8.290 nan 0.000 0.548 240 D N -0.322 120.006 120.400 -0.120 0.000 2.348 240 D HA 0.049 4.676 4.640 -0.023 0.000 0.211 240 D C 1.522 177.664 176.300 -0.262 0.000 0.998 240 D CA 0.392 54.294 54.000 -0.163 0.000 0.873 240 D CB 0.166 40.876 40.800 -0.150 0.000 0.925 240 D HN 0.292 nan 8.370 nan 0.000 0.524 241 N N -1.268 117.207 118.700 -0.376 0.000 2.166 241 N HA 0.131 4.857 4.740 -0.023 0.000 0.213 241 N C -0.070 175.359 175.510 -0.136 0.000 1.222 241 N CA -0.050 52.777 53.050 -0.373 0.000 0.900 241 N CB 1.135 39.131 38.487 -0.818 0.000 1.055 241 N HN -0.200 nan 8.380 nan 0.000 0.515 242 S N 0.000 115.638 115.700 -0.104 0.000 2.498 242 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 242 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 242 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517