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 1nl0_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVQLVESGGG VVQPGRSLRL ScAASGFTFS TYAMHWVRQA PGKGLEWVAI DATA SEQUENCE IYDGSKKYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARASIAAL DATA SEQUENCE DYWGRGTMVT VSSASTKGPS VFPLAPXXXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 V N 2.146 121.940 119.914 -0.201 0.000 2.452 2 V HA 0.171 4.291 4.120 0.001 0.000 0.286 2 V C -0.092 175.934 176.094 -0.113 0.000 0.995 2 V CA 0.307 62.444 62.300 -0.270 0.000 1.116 2 V CB 0.463 31.661 31.823 -1.041 0.000 0.954 2 V HN 0.573 nan 8.190 nan 0.000 0.473 3 Q N 5.665 125.488 119.800 0.037 0.000 2.337 3 Q HA 0.699 5.039 4.340 0.001 0.000 0.266 3 Q C -0.978 175.078 176.000 0.092 0.000 1.023 3 Q CA -0.574 55.262 55.803 0.055 0.000 0.829 3 Q CB 3.041 31.801 28.738 0.037 0.000 1.306 3 Q HN 0.626 nan 8.270 nan 0.000 0.449 4 L N 1.867 123.143 121.223 0.089 0.000 2.439 4 L HA 0.576 4.916 4.340 0.001 0.000 0.270 4 L C -0.576 176.342 176.870 0.079 0.000 0.972 4 L CA -1.146 53.743 54.840 0.082 0.000 0.836 4 L CB 2.109 44.224 42.059 0.092 0.000 1.255 4 L HN 0.360 nan 8.230 nan 0.000 0.404 5 V N -0.460 119.484 119.914 0.051 0.000 2.483 5 V HA 0.604 4.724 4.120 0.001 0.000 0.297 5 V C -0.488 175.652 176.094 0.077 0.000 1.027 5 V CA -0.669 61.672 62.300 0.068 0.000 0.855 5 V CB 1.636 33.487 31.823 0.047 0.000 0.995 5 V HN 0.669 nan 8.190 nan 0.000 0.424 6 E N 2.950 123.223 120.200 0.123 0.000 2.301 6 E HA 0.737 5.088 4.350 0.001 0.000 0.275 6 E C -0.121 176.559 176.600 0.134 0.000 1.030 6 E CA -0.043 56.462 56.400 0.176 0.000 0.852 6 E CB 1.675 31.534 29.700 0.264 0.000 1.060 6 E HN 0.911 nan 8.360 nan 0.000 0.401 7 S N 0.384 116.163 115.700 0.132 0.000 2.667 7 S HA 0.742 5.212 4.470 0.001 0.000 0.292 7 S C 0.604 175.244 174.600 0.067 0.000 1.126 7 S CA -0.498 57.753 58.200 0.085 0.000 0.881 7 S CB 1.827 65.068 63.200 0.067 0.000 1.132 7 S HN 0.800 nan 8.310 nan 0.000 0.492 8 G N -0.040 108.781 108.800 0.035 0.000 2.175 8 G HA2 -0.117 3.844 3.960 0.001 0.000 0.244 8 G HA3 -0.117 3.844 3.960 0.001 0.000 0.244 8 G C 0.374 175.258 174.900 -0.028 0.000 0.982 8 G CA -0.225 44.876 45.100 0.000 0.000 0.641 8 G HN 1.127 nan 8.290 nan 0.000 0.527 9 G N -0.341 108.456 108.800 -0.005 0.000 2.503 9 G HA2 0.782 4.742 3.960 0.001 0.000 0.257 9 G HA3 0.782 4.742 3.960 0.001 0.000 0.257 9 G C 0.525 175.427 174.900 0.003 0.000 1.214 9 G CA 0.776 45.869 45.100 -0.011 0.000 0.839 9 G HN 1.663 nan 8.290 nan 0.000 0.559 10 G N -1.365 107.439 108.800 0.006 0.000 2.317 10 G HA2 0.433 4.394 3.960 0.001 0.000 0.293 10 G HA3 0.433 4.394 3.960 0.001 0.000 0.293 10 G C -1.367 173.559 174.900 0.042 0.000 1.287 10 G CA -0.372 44.746 45.100 0.029 0.000 0.850 10 G HN 0.973 nan 8.290 nan 0.000 0.515 11 V N 0.359 120.316 119.914 0.073 0.000 2.546 11 V HA 0.623 4.743 4.120 0.001 0.000 0.284 11 V C 0.531 176.658 176.094 0.056 0.000 1.050 11 V CA 0.039 62.400 62.300 0.102 0.000 0.981 11 V CB 0.850 32.789 31.823 0.193 0.000 0.990 11 V HN 1.503 nan 8.190 nan 0.000 0.474 12 V N 1.961 121.899 119.914 0.041 0.000 2.932 12 V HA 0.548 4.668 4.120 0.001 0.000 0.307 12 V C -0.682 175.416 176.094 0.007 0.000 1.147 12 V CA -1.016 61.288 62.300 0.005 0.000 0.951 12 V CB 1.658 33.462 31.823 -0.031 0.000 1.031 12 V HN 0.806 nan 8.190 nan 0.000 0.426 13 Q N 2.926 122.721 119.800 -0.009 0.000 2.373 13 Q HA 0.359 4.699 4.340 0.001 0.000 0.255 13 Q C -2.392 173.601 176.000 -0.011 0.000 0.980 13 Q CA -1.393 54.402 55.803 -0.014 0.000 0.882 13 Q CB 0.961 29.683 28.738 -0.026 0.000 1.249 13 Q HN 0.567 nan 8.270 nan 0.000 0.438 14 P HA -0.081 nan 4.420 nan 0.000 0.269 14 P C 0.469 177.766 177.300 -0.005 0.000 1.217 14 P CA 0.834 63.935 63.100 0.002 0.000 0.783 14 P CB 0.360 32.061 31.700 0.003 0.000 0.898 15 G N -0.114 108.686 108.800 0.001 0.000 2.189 15 G HA2 -0.301 3.659 3.960 0.001 0.000 0.267 15 G HA3 -0.301 3.659 3.960 0.001 0.000 0.267 15 G C 0.553 175.442 174.900 -0.017 0.000 0.975 15 G CA 0.452 45.550 45.100 -0.005 0.000 0.644 15 G HN 0.578 nan 8.290 nan 0.000 0.537 16 R N 0.004 120.488 120.500 -0.026 0.000 2.527 16 R HA 0.787 5.127 4.340 0.001 0.000 0.243 16 R C 0.402 176.663 176.300 -0.065 0.000 1.206 16 R CA 0.382 56.457 56.100 -0.042 0.000 1.134 16 R CB 0.904 31.179 30.300 -0.041 0.000 1.347 16 R HN 0.255 nan 8.270 nan 0.000 0.580 17 S N -0.223 115.427 115.700 -0.083 0.000 2.542 17 S HA 0.751 5.222 4.470 0.001 0.000 0.293 17 S C -1.928 172.584 174.600 -0.146 0.000 1.089 17 S CA -0.631 57.494 58.200 -0.124 0.000 0.961 17 S CB 0.939 64.072 63.200 -0.111 0.000 1.062 17 S HN 0.312 nan 8.310 nan 0.000 0.483 18 L N 3.571 124.666 121.223 -0.213 0.000 2.472 18 L HA 0.679 5.020 4.340 0.001 0.000 0.260 18 L C -0.895 175.813 176.870 -0.270 0.000 0.963 18 L CA -0.380 54.330 54.840 -0.216 0.000 0.829 18 L CB 2.120 44.044 42.059 -0.225 0.000 1.348 18 L HN 0.815 nan 8.230 nan 0.000 0.408 19 R N 4.748 125.128 120.500 -0.200 0.000 2.437 19 R HA 0.771 5.112 4.340 0.001 0.000 0.310 19 R C -1.727 174.494 176.300 -0.133 0.000 0.955 19 R CA -0.607 55.386 56.100 -0.180 0.000 0.851 19 R CB 1.052 31.279 30.300 -0.122 0.000 1.161 19 R HN 0.760 nan 8.270 nan 0.000 0.446 20 L N 2.583 123.704 121.223 -0.170 0.000 2.344 20 L HA 0.522 4.862 4.340 0.001 0.000 0.272 20 L C -0.285 176.677 176.870 0.153 0.000 1.035 20 L CA -0.900 53.885 54.840 -0.092 0.000 0.807 20 L CB 2.139 43.998 42.059 -0.333 0.000 1.237 20 L HN 0.714 nan 8.230 nan 0.000 0.442 21 S N 0.317 116.149 115.700 0.220 0.000 2.542 21 S HA 0.449 4.919 4.470 0.001 0.000 0.293 21 S C -1.164 173.565 174.600 0.216 0.000 1.089 21 S CA -0.568 57.767 58.200 0.226 0.000 0.961 21 S CB 2.047 65.348 63.200 0.169 0.000 1.062 21 S HN 0.683 nan 8.310 nan 0.000 0.483 22 c N 3.302 121.948 118.600 0.077 0.000 2.407 22 c HA 0.779 5.350 4.570 0.001 0.000 0.328 22 c C 0.240 174.242 174.090 -0.146 0.000 1.137 22 c CA -0.481 55.846 56.329 -0.004 0.000 1.390 22 c CB -1.255 41.188 42.510 -0.112 0.000 1.989 22 c HN 0.980 nan 8.230 nan 0.000 0.432 23 A N 4.706 127.461 122.820 -0.109 0.000 2.362 23 A HA 0.752 5.073 4.320 0.001 0.000 0.276 23 A C 0.301 177.786 177.584 -0.166 0.000 1.153 23 A CA 0.234 52.167 52.037 -0.173 0.000 0.813 23 A CB 0.397 19.336 19.000 -0.102 0.000 1.081 23 A HN 1.676 nan 8.150 nan 0.000 0.507 24 A N 2.448 125.090 122.820 -0.296 0.000 2.355 24 A HA 0.910 5.230 4.320 0.001 0.000 0.324 24 A C 0.126 177.538 177.584 -0.286 0.000 1.117 24 A CA 0.126 52.041 52.037 -0.202 0.000 0.785 24 A CB 1.135 20.022 19.000 -0.188 0.000 1.254 24 A HN 2.177 nan 8.150 nan 0.000 0.453 25 S N -0.649 114.956 115.700 -0.157 0.000 2.615 25 S HA 0.703 5.173 4.470 0.001 0.000 0.269 25 S C 0.352 174.941 174.600 -0.017 0.000 1.161 25 S CA 0.177 58.272 58.200 -0.174 0.000 0.817 25 S CB 0.905 64.047 63.200 -0.096 0.000 1.131 25 S HN 2.657 nan 8.310 nan 0.000 0.467 26 G N 0.041 108.826 108.800 -0.024 0.000 2.157 26 G HA2 -0.009 3.951 3.960 0.001 0.000 0.248 26 G HA3 -0.009 3.951 3.960 0.001 0.000 0.248 26 G C -0.199 174.818 174.900 0.196 0.000 0.979 26 G CA 0.663 45.807 45.100 0.073 0.000 0.650 26 G HN 2.097 nan 8.290 nan 0.000 0.529 27 F N -2.629 117.292 119.950 -0.048 0.000 2.744 27 F HA 0.653 5.181 4.527 0.001 0.000 0.311 27 F C -0.172 175.686 175.800 0.098 0.000 1.144 27 F CA -0.940 57.058 58.000 -0.004 0.000 0.938 27 F CB 0.359 39.277 39.000 -0.136 0.000 1.292 27 F HN 0.035 nan 8.300 nan 0.000 0.444 28 T N 3.554 118.257 114.554 0.249 0.000 2.961 28 T HA 0.047 4.397 4.350 0.001 0.000 0.270 28 T C 0.851 175.707 174.700 0.260 0.000 0.926 28 T CA 0.093 62.295 62.100 0.171 0.000 1.112 28 T CB -0.648 68.341 68.868 0.201 0.000 0.926 28 T HN 0.587 nan 8.240 nan 0.000 0.612 29 F N 3.367 123.155 119.950 -0.270 0.000 2.115 29 F HA -0.240 4.287 4.527 0.001 0.000 0.300 29 F C 2.304 178.207 175.800 0.172 0.000 1.092 29 F CA 1.702 59.592 58.000 -0.184 0.000 1.245 29 F CB -0.514 38.287 39.000 -0.330 0.000 0.995 29 F HN 0.465 nan 8.300 nan 0.000 0.481 30 S N -0.836 114.915 115.700 0.085 0.000 2.419 30 S HA -0.193 4.278 4.470 0.001 0.000 0.235 30 S C 1.856 176.518 174.600 0.103 0.000 1.019 30 S CA 1.577 59.796 58.200 0.031 0.000 0.982 30 S CB -0.893 62.364 63.200 0.095 0.000 0.789 30 S HN 0.686 nan 8.310 nan 0.000 0.490 31 T N -1.593 113.023 114.554 0.104 0.000 3.107 31 T HA 0.229 4.579 4.350 0.001 0.000 0.249 31 T C -0.018 174.542 174.700 -0.233 0.000 1.096 31 T CA -0.129 61.923 62.100 -0.079 0.000 1.012 31 T CB -0.280 68.458 68.868 -0.217 0.000 0.977 31 T HN 0.248 nan 8.240 nan 0.000 0.527 32 Y N 0.934 121.253 120.300 0.030 0.000 2.446 32 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 32 Y C 0.424 176.306 175.900 -0.030 0.000 0.984 32 Y CA -1.562 56.547 58.100 0.015 0.000 1.058 32 Y CB 1.613 40.116 38.460 0.071 0.000 1.220 32 Y HN 0.180 nan 8.280 nan 0.000 0.455 33 A N 4.005 126.924 122.820 0.164 0.000 2.302 33 A HA 0.792 5.112 4.320 0.001 0.000 0.285 33 A C -0.535 177.075 177.584 0.043 0.000 1.105 33 A CA -0.479 51.594 52.037 0.061 0.000 0.816 33 A CB 0.412 19.442 19.000 0.049 0.000 1.067 33 A HN 0.655 nan 8.150 nan 0.000 0.489 34 M N 1.292 120.865 119.600 -0.045 0.000 2.591 34 M HA 0.464 4.944 4.480 0.001 0.000 0.306 34 M C -0.594 175.633 176.300 -0.122 0.000 1.190 34 M CA -0.211 55.064 55.300 -0.042 0.000 0.889 34 M CB 1.696 34.264 32.600 -0.054 0.000 1.728 34 M HN 0.813 nan 8.290 nan 0.000 0.458 35 H N -0.855 118.117 119.070 -0.164 0.000 2.855 35 H HA 0.503 5.060 4.556 0.000 0.000 0.363 35 H C -1.543 173.623 175.328 -0.271 0.000 1.185 35 H CA -0.348 55.648 56.048 -0.087 0.000 1.174 35 H CB 2.306 32.074 29.762 0.009 0.000 1.857 35 H HN 0.668 nan 8.280 nan 0.000 0.565 36 W N 1.002 122.351 121.300 0.082 0.000 2.781 36 W HA 0.476 5.136 4.660 0.000 0.000 0.333 36 W C -1.099 175.435 176.519 0.026 0.000 1.047 36 W CA -0.459 56.926 57.345 0.066 0.000 1.236 36 W CB 1.851 31.359 29.460 0.081 0.000 1.394 36 W HN 0.138 nan 8.180 nan 0.000 0.466 37 V N 4.046 124.194 119.914 0.390 0.000 2.876 37 V HA 0.646 4.766 4.120 0.001 0.000 0.312 37 V C -0.325 175.980 176.094 0.353 0.000 1.085 37 V CA -1.240 61.260 62.300 0.333 0.000 0.945 37 V CB 2.097 34.134 31.823 0.356 0.000 1.017 37 V HN 0.602 nan 8.190 nan 0.000 0.428 38 R N 2.580 123.175 120.500 0.158 0.000 2.867 38 R HA 0.842 5.182 4.340 0.001 0.000 0.268 38 R C -1.252 175.092 176.300 0.073 0.000 1.014 38 R CA -0.964 55.077 56.100 -0.098 0.000 0.946 38 R CB 2.404 32.260 30.300 -0.740 0.000 1.208 38 R HN 0.626 nan 8.270 nan 0.000 0.477 39 Q N 1.243 121.068 119.800 0.041 0.000 2.309 39 Q HA 0.462 4.802 4.340 0.001 0.000 0.254 39 Q C -1.443 174.593 176.000 0.059 0.000 0.938 39 Q CA -0.539 55.334 55.803 0.117 0.000 0.789 39 Q CB 2.289 31.187 28.738 0.267 0.000 1.313 39 Q HN 0.852 nan 8.270 nan 0.000 0.438 40 A N 4.528 127.377 122.820 0.049 0.000 2.366 40 A HA 0.517 4.837 4.320 0.001 0.000 0.249 40 A C -2.306 175.320 177.584 0.070 0.000 1.084 40 A CA -1.124 50.945 52.037 0.054 0.000 0.794 40 A CB -0.161 18.868 19.000 0.048 0.000 1.034 40 A HN 0.571 nan 8.150 nan 0.000 0.491 41 P HA 0.155 nan 4.420 nan 0.000 0.256 41 P C 0.926 178.269 177.300 0.072 0.000 1.173 41 P CA 2.179 65.327 63.100 0.080 0.000 0.768 41 P CB 0.185 31.937 31.700 0.087 0.000 0.758 42 G N 1.926 110.770 108.800 0.074 0.000 2.166 42 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 42 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 42 G C 0.354 175.287 174.900 0.055 0.000 0.986 42 G CA 0.123 45.261 45.100 0.064 0.000 0.683 42 G HN 0.442 nan 8.290 nan 0.000 0.527 43 K N -0.027 120.408 120.400 0.059 0.000 2.393 43 K HA 0.703 5.024 4.320 0.001 0.000 0.241 43 K C 1.008 177.642 176.600 0.057 0.000 1.055 43 K CA -0.013 56.306 56.287 0.053 0.000 0.951 43 K CB 0.565 33.097 32.500 0.052 0.000 1.285 43 K HN 0.302 nan 8.250 nan 0.000 0.500 44 G N 0.067 108.899 108.800 0.053 0.000 2.547 44 G HA2 0.438 4.398 3.960 0.001 0.000 0.291 44 G HA3 0.438 4.398 3.960 0.001 0.000 0.291 44 G C -0.207 174.741 174.900 0.081 0.000 1.211 44 G CA -0.743 44.389 45.100 0.055 0.000 0.950 44 G HN 0.307 nan 8.290 nan 0.000 0.504 45 L N -0.150 121.127 121.223 0.089 0.000 2.439 45 L HA 0.330 4.671 4.340 0.001 0.000 0.269 45 L C 0.481 177.447 176.870 0.161 0.000 1.179 45 L CA 0.146 55.074 54.840 0.146 0.000 0.828 45 L CB 0.900 43.053 42.059 0.158 0.000 1.106 45 L HN 0.604 nan 8.230 nan 0.000 0.467 46 E N 2.193 122.508 120.200 0.191 0.000 2.260 46 E HA 0.125 4.475 4.350 0.001 0.000 0.266 46 E C -1.470 175.285 176.600 0.259 0.000 0.887 46 E CA -0.805 55.709 56.400 0.191 0.000 0.777 46 E CB 1.126 30.893 29.700 0.113 0.000 1.205 46 E HN 0.457 nan 8.360 nan 0.000 0.414 47 W N 5.471 126.844 121.300 0.121 0.000 2.181 47 W HA 0.167 4.826 4.660 -0.002 0.000 0.335 47 W C -0.264 176.350 176.519 0.158 0.000 1.310 47 W CA 0.095 57.529 57.345 0.148 0.000 1.226 47 W CB 1.020 30.561 29.460 0.136 0.000 1.155 47 W HN 0.430 nan 8.180 nan 0.000 0.565 48 V N 4.191 123.793 119.914 -0.520 0.000 2.840 48 V HA 0.514 4.635 4.120 0.001 0.000 0.234 48 V C 0.731 176.265 176.094 -0.934 0.000 1.159 48 V CA 0.899 62.923 62.300 -0.460 0.000 1.194 48 V CB -0.621 31.189 31.823 -0.022 0.000 0.971 48 V HN 0.732 nan 8.190 nan 0.000 0.494 49 A N -0.440 121.743 122.820 -1.062 0.000 2.564 49 A HA 0.822 5.143 4.320 0.001 0.000 0.291 49 A C -2.209 175.152 177.584 -0.370 0.000 1.102 49 A CA -0.296 51.202 52.037 -0.899 0.000 0.660 49 A CB 1.935 20.639 19.000 -0.494 0.000 1.283 49 A HN 0.271 nan 8.150 nan 0.000 0.430 50 I N -0.207 120.267 120.570 -0.159 0.000 2.752 50 I HA 0.763 4.934 4.170 0.001 0.000 0.295 50 I C -0.974 175.028 176.117 -0.192 0.000 1.219 50 I CA -0.472 60.738 61.300 -0.151 0.000 1.030 50 I CB 1.648 39.634 38.000 -0.023 0.000 1.259 50 I HN 0.957 nan 8.210 nan 0.000 0.423 51 I N 4.897 125.359 120.570 -0.180 0.000 4.092 51 I HA 0.378 4.548 4.170 0.001 0.000 0.245 51 I C 0.033 176.070 176.117 -0.133 0.000 1.044 51 I CA -0.594 60.623 61.300 -0.140 0.000 1.433 51 I CB 1.356 39.322 38.000 -0.057 0.000 1.312 51 I HN 0.733 nan 8.210 nan 0.000 0.417 52 Y N 0.497 120.728 120.300 -0.114 0.000 2.347 52 Y HA 0.113 4.664 4.550 0.000 0.000 0.294 52 Y C 1.549 177.369 175.900 -0.134 0.000 1.117 52 Y CA 1.026 59.042 58.100 -0.140 0.000 1.184 52 Y CB -1.191 37.195 38.460 -0.123 0.000 1.047 52 Y HN 0.525 nan 8.280 nan 0.000 0.546 53 D N -1.035 118.758 120.400 -1.012 0.000 2.350 53 D HA 0.231 4.872 4.640 0.001 0.000 0.213 53 D C 1.872 177.979 176.300 -0.323 0.000 1.031 53 D CA 0.719 54.327 54.000 -0.653 0.000 0.861 53 D CB 0.111 40.424 40.800 -0.813 0.000 0.926 53 D HN 0.560 nan 8.370 nan 0.000 0.520 54 G N -0.500 108.140 108.800 -0.268 0.000 2.213 54 G HA2 -0.355 3.605 3.960 0.001 0.000 0.236 54 G HA3 -0.355 3.605 3.960 0.001 0.000 0.236 54 G C 1.387 176.218 174.900 -0.115 0.000 0.991 54 G CA 0.406 45.428 45.100 -0.129 0.000 0.629 54 G HN 0.292 nan 8.290 nan 0.000 0.517 55 S N 0.753 116.352 115.700 -0.168 0.000 2.378 55 S HA -0.006 4.465 4.470 0.001 0.000 0.221 55 S C 1.357 175.903 174.600 -0.090 0.000 1.037 55 S CA 1.860 59.989 58.200 -0.118 0.000 1.069 55 S CB -0.185 62.932 63.200 -0.138 0.000 1.006 55 S HN 0.972 nan 8.310 nan 0.000 0.423 56 K N 1.749 122.073 120.400 -0.126 0.000 2.139 56 K HA 0.628 4.948 4.320 0.001 0.000 0.243 56 K C -0.779 175.702 176.600 -0.198 0.000 0.983 56 K CA -0.954 55.244 56.287 -0.149 0.000 0.890 56 K CB 1.142 33.523 32.500 -0.198 0.000 1.090 56 K HN 0.282 nan 8.250 nan 0.000 0.445 57 K N 0.006 120.262 120.400 -0.239 0.000 2.589 57 K HA 0.287 4.607 4.320 0.001 0.000 0.265 57 K C -1.837 174.651 176.600 -0.187 0.000 0.935 57 K CA -0.950 55.178 56.287 -0.265 0.000 0.850 57 K CB 0.812 33.210 32.500 -0.169 0.000 1.372 57 K HN 0.464 nan 8.250 nan 0.000 0.420 58 Y N 0.466 120.711 120.300 -0.092 0.000 2.598 58 Y HA 0.597 5.149 4.550 0.003 0.000 0.340 58 Y C -0.758 175.018 175.900 -0.206 0.000 1.038 58 Y CA -1.109 57.041 58.100 0.083 0.000 1.100 58 Y CB 1.608 40.263 38.460 0.325 0.000 1.281 58 Y HN 0.558 nan 8.280 nan 0.000 0.488 59 Y N -0.820 119.668 120.300 0.314 0.000 2.588 59 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 59 Y C -0.241 175.712 175.900 0.089 0.000 1.065 59 Y CA -1.727 56.385 58.100 0.020 0.000 1.038 59 Y CB 1.543 40.011 38.460 0.013 0.000 1.297 59 Y HN 0.650 nan 8.280 nan 0.000 0.467 60 A N 0.720 123.596 122.820 0.092 0.000 2.354 60 A HA 0.276 4.596 4.320 0.001 0.000 0.269 60 A C 0.330 177.978 177.584 0.107 0.000 1.109 60 A CA -0.363 51.786 52.037 0.186 0.000 0.800 60 A CB 0.081 19.146 19.000 0.108 0.000 1.045 60 A HN 0.917 nan 8.150 nan 0.000 0.489 61 D N 1.159 121.623 120.400 0.106 0.000 2.271 61 D HA -0.122 4.519 4.640 0.001 0.000 0.207 61 D C 1.838 178.132 176.300 -0.011 0.000 0.983 61 D CA 2.095 56.123 54.000 0.047 0.000 0.878 61 D CB 0.040 40.868 40.800 0.046 0.000 0.920 61 D HN 0.480 nan 8.370 nan 0.000 0.479 62 S N -0.655 115.029 115.700 -0.026 0.000 2.423 62 S HA -0.085 4.386 4.470 0.001 0.000 0.231 62 S C 1.920 176.400 174.600 -0.201 0.000 1.014 62 S CA 1.014 59.164 58.200 -0.083 0.000 0.965 62 S CB 0.148 63.309 63.200 -0.066 0.000 0.785 62 S HN 0.402 nan 8.310 nan 0.000 0.495 63 V N -2.252 117.509 119.914 -0.256 0.000 3.432 63 V HA 0.373 4.493 4.120 0.001 0.000 0.298 63 V C 0.028 175.954 176.094 -0.281 0.000 1.464 63 V CA -0.511 61.497 62.300 -0.487 0.000 1.046 63 V CB -0.354 30.966 31.823 -0.837 0.000 0.887 63 V HN 0.061 nan 8.190 nan 0.000 0.441 64 K N 1.989 122.293 120.400 -0.161 0.000 2.453 64 K HA 0.377 4.698 4.320 0.001 0.000 0.280 64 K C 1.357 177.857 176.600 -0.166 0.000 1.045 64 K CA 1.154 57.338 56.287 -0.172 0.000 1.059 64 K CB 0.316 32.780 32.500 -0.060 0.000 0.901 64 K HN 0.742 nan 8.250 nan 0.000 0.475 65 G N 3.270 111.935 108.800 -0.224 0.000 2.258 65 G HA2 -0.320 3.640 3.960 0.001 0.000 0.233 65 G HA3 -0.320 3.640 3.960 0.001 0.000 0.233 65 G C 0.994 175.852 174.900 -0.070 0.000 1.006 65 G CA 0.216 45.238 45.100 -0.130 0.000 0.620 65 G HN 0.648 nan 8.290 nan 0.000 0.511 66 R N -1.013 119.475 120.500 -0.020 0.000 2.142 66 R HA 0.381 4.722 4.340 0.001 0.000 0.204 66 R C 0.413 176.912 176.300 0.331 0.000 1.059 66 R CA 0.440 56.630 56.100 0.150 0.000 1.055 66 R CB 0.146 30.581 30.300 0.225 0.000 0.976 66 R HN 0.272 nan 8.270 nan 0.000 0.483 67 F N 0.865 120.740 119.950 -0.125 0.000 2.397 67 F HA 0.376 4.905 4.527 0.003 0.000 0.331 67 F C 0.289 176.054 175.800 -0.058 0.000 1.090 67 F CA -0.936 57.020 58.000 -0.073 0.000 1.065 67 F CB 1.702 40.702 39.000 0.000 0.000 1.184 67 F HN -0.276 nan 8.300 nan 0.000 0.499 68 T N 4.230 118.899 114.554 0.191 0.000 2.879 68 T HA 0.408 4.758 4.350 0.001 0.000 0.290 68 T C -0.896 173.962 174.700 0.264 0.000 0.993 68 T CA -0.426 61.814 62.100 0.233 0.000 0.975 68 T CB 1.606 70.532 68.868 0.096 0.000 0.981 68 T HN 0.327 nan 8.240 nan 0.000 0.439 69 I N 4.242 125.034 120.570 0.369 0.000 2.359 69 I HA 0.677 4.848 4.170 0.001 0.000 0.294 69 I C -0.073 176.191 176.117 0.245 0.000 0.987 69 I CA -0.082 61.382 61.300 0.274 0.000 1.225 69 I CB 0.973 39.082 38.000 0.183 0.000 1.366 69 I HN 0.875 nan 8.210 nan 0.000 0.466 70 S N 7.830 123.710 115.700 0.301 0.000 2.671 70 S HA 0.859 5.329 4.470 0.001 0.000 0.277 70 S C -0.876 173.940 174.600 0.361 0.000 1.165 70 S CA -1.037 57.335 58.200 0.286 0.000 0.822 70 S CB 2.742 66.100 63.200 0.263 0.000 1.150 70 S HN 0.811 nan 8.310 nan 0.000 0.479 71 R N -0.282 120.411 120.500 0.321 0.000 2.710 71 R HA 0.647 4.987 4.340 0.001 0.000 0.270 71 R C -2.349 174.140 176.300 0.314 0.000 1.021 71 R CA -0.720 55.567 56.100 0.311 0.000 0.889 71 R CB 1.416 31.895 30.300 0.297 0.000 1.243 71 R HN 0.589 nan 8.270 nan 0.000 0.464 72 D N 1.319 121.895 120.400 0.293 0.000 2.438 72 D HA 0.195 4.835 4.640 0.001 0.000 0.257 72 D C -0.449 175.988 176.300 0.228 0.000 1.148 72 D CA -0.486 53.658 54.000 0.241 0.000 0.902 72 D CB 0.977 41.929 40.800 0.253 0.000 1.062 72 D HN 0.505 nan 8.370 nan 0.000 0.518 73 N N 0.760 119.619 118.700 0.265 0.000 2.609 73 N HA -0.115 4.626 4.740 0.001 0.000 0.190 73 N C 1.524 177.136 175.510 0.171 0.000 1.157 73 N CA 0.484 53.720 53.050 0.310 0.000 0.918 73 N CB 0.217 38.814 38.487 0.184 0.000 0.978 73 N HN 0.404 nan 8.380 nan 0.000 0.448 74 S N -0.770 114.991 115.700 0.101 0.000 2.497 74 S HA 0.178 4.649 4.470 0.001 0.000 0.218 74 S C 1.312 175.918 174.600 0.010 0.000 1.023 74 S CA 0.014 58.245 58.200 0.052 0.000 0.913 74 S CB 0.262 63.489 63.200 0.045 0.000 0.800 74 S HN 0.097 nan 8.310 nan 0.000 0.505 75 K N 1.312 121.708 120.400 -0.007 0.000 2.358 75 K HA 0.307 4.628 4.320 0.001 0.000 0.200 75 K C -0.441 176.031 176.600 -0.214 0.000 1.030 75 K CA -0.151 56.096 56.287 -0.068 0.000 1.097 75 K CB -0.111 32.380 32.500 -0.015 0.000 0.862 75 K HN 0.393 nan 8.250 nan 0.000 0.534 76 N N 1.818 120.339 118.700 -0.297 0.000 2.714 76 N HA -0.150 4.591 4.740 0.001 0.000 0.252 76 N C -1.125 173.715 175.510 -1.117 0.000 1.014 76 N CA 0.462 53.022 53.050 -0.816 0.000 0.735 76 N CB -0.729 37.424 38.487 -0.556 0.000 0.924 76 N HN 0.120 nan 8.380 nan 0.000 0.540 77 T N 0.676 114.701 114.554 -0.882 0.000 2.893 77 T HA 0.611 4.962 4.350 0.001 0.000 0.291 77 T C -0.579 173.773 174.700 -0.580 0.000 1.028 77 T CA -0.584 61.089 62.100 -0.711 0.000 0.995 77 T CB 2.529 71.068 68.868 -0.548 0.000 1.051 77 T HN 0.174 nan 8.240 nan 0.000 0.470 78 L N 2.704 123.658 121.223 -0.448 0.000 2.346 78 L HA 0.742 5.082 4.340 0.001 0.000 0.274 78 L C -1.860 174.909 176.870 -0.169 0.000 1.007 78 L CA -0.553 54.217 54.840 -0.117 0.000 0.818 78 L CB 0.999 43.084 42.059 0.044 0.000 1.284 78 L HN 0.611 nan 8.230 nan 0.000 0.424 79 Y N 4.424 124.965 120.300 0.401 0.000 2.536 79 Y HA 0.714 5.264 4.550 0.000 0.000 0.347 79 Y C -0.896 175.169 175.900 0.275 0.000 1.000 79 Y CA -0.953 57.336 58.100 0.315 0.000 1.051 79 Y CB 1.973 40.517 38.460 0.139 0.000 1.259 79 Y HN 0.481 nan 8.280 nan 0.000 0.468 80 L N 2.974 124.240 121.223 0.073 0.000 2.471 80 L HA 0.478 4.818 4.340 0.001 0.000 0.263 80 L C -1.036 175.634 176.870 -0.334 0.000 0.985 80 L CA -0.600 54.016 54.840 -0.373 0.000 0.868 80 L CB 1.163 42.431 42.059 -1.318 0.000 1.203 80 L HN 0.674 nan 8.230 nan 0.000 0.429 81 Q N 3.489 123.166 119.800 -0.204 0.000 2.259 81 Q HA 0.816 5.157 4.340 0.001 0.000 0.249 81 Q C -1.718 174.030 176.000 -0.420 0.000 0.914 81 Q CA 0.032 55.686 55.803 -0.248 0.000 0.904 81 Q CB 1.324 29.984 28.738 -0.131 0.000 1.213 81 Q HN 0.620 nan 8.270 nan 0.000 0.428 82 L N 2.238 123.493 121.223 0.054 0.000 2.672 82 L HA 0.553 4.893 4.340 0.001 0.000 0.256 82 L C -0.815 176.101 176.870 0.076 0.000 0.946 82 L CA -0.306 54.587 54.840 0.087 0.000 0.889 82 L CB 2.164 44.229 42.059 0.010 0.000 1.441 82 L HN 0.780 nan 8.230 nan 0.000 0.418 83 R N 0.004 120.564 120.500 0.100 0.000 3.018 83 R HA 0.843 5.183 4.340 0.001 0.000 0.243 83 R C 0.538 176.878 176.300 0.067 0.000 1.315 83 R CA -0.330 55.809 56.100 0.066 0.000 1.039 83 R CB 1.220 31.555 30.300 0.059 0.000 1.315 83 R HN 0.680 nan 8.270 nan 0.000 0.492 84 A N 0.634 123.481 122.820 0.045 0.000 1.929 84 A HA -0.114 4.206 4.320 0.001 0.000 0.216 84 A C 1.354 178.971 177.584 0.055 0.000 1.176 84 A CA 1.414 53.475 52.037 0.039 0.000 0.628 84 A CB -0.373 18.637 19.000 0.017 0.000 0.816 84 A HN 0.710 nan 8.150 nan 0.000 0.444 85 E N 0.980 121.213 120.200 0.055 0.000 2.409 85 E HA -0.094 4.257 4.350 0.001 0.000 0.198 85 E C 0.610 177.268 176.600 0.097 0.000 1.024 85 E CA 1.006 57.441 56.400 0.058 0.000 0.861 85 E CB -0.152 29.571 29.700 0.037 0.000 0.788 85 E HN 0.572 nan 8.360 nan 0.000 0.521 86 D N -0.060 120.429 120.400 0.149 0.000 2.340 86 D HA -0.010 4.631 4.640 0.001 0.000 0.220 86 D C -0.083 176.401 176.300 0.307 0.000 1.039 86 D CA 0.333 54.498 54.000 0.274 0.000 0.866 86 D CB 0.057 41.068 40.800 0.352 0.000 0.913 86 D HN 0.005 nan 8.370 nan 0.000 0.523 87 T N 1.659 116.325 114.554 0.186 0.000 2.784 87 T HA 0.428 4.779 4.350 0.001 0.000 0.291 87 T C 0.229 175.030 174.700 0.168 0.000 0.942 87 T CA 0.096 62.297 62.100 0.168 0.000 1.161 87 T CB 0.565 69.490 68.868 0.095 0.000 0.885 87 T HN 0.186 nan 8.240 nan 0.000 0.534 88 A N 3.334 126.289 122.820 0.224 0.000 2.452 88 A HA 0.559 4.879 4.320 0.001 0.000 0.294 88 A C -1.180 176.491 177.584 0.145 0.000 1.010 88 A CA -0.807 51.298 52.037 0.114 0.000 0.613 88 A CB 0.615 19.589 19.000 -0.043 0.000 1.363 88 A HN 0.518 nan 8.150 nan 0.000 0.463 89 V N 1.109 121.032 119.914 0.014 0.000 2.432 89 V HA 0.414 4.534 4.120 0.001 0.000 0.275 89 V C -1.071 174.909 176.094 -0.191 0.000 1.043 89 V CA 0.087 62.348 62.300 -0.065 0.000 0.925 89 V CB 0.564 32.264 31.823 -0.205 0.000 0.985 89 V HN 0.626 nan 8.190 nan 0.000 0.466 90 Y N 4.651 124.876 120.300 -0.125 0.000 2.335 90 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 90 Y C -0.205 175.757 175.900 0.103 0.000 0.987 90 Y CA -0.601 57.538 58.100 0.064 0.000 1.140 90 Y CB 0.967 39.480 38.460 0.090 0.000 1.173 90 Y HN 0.519 nan 8.280 nan 0.000 0.486 91 Y N 1.523 122.128 120.300 0.507 0.000 2.387 91 Y HA 0.455 5.005 4.550 0.000 0.000 0.336 91 Y C 0.075 176.121 175.900 0.243 0.000 1.067 91 Y CA -1.016 57.333 58.100 0.416 0.000 1.114 91 Y CB 1.380 40.124 38.460 0.473 0.000 1.208 91 Y HN 0.588 nan 8.280 nan 0.000 0.458 92 c N 3.136 121.814 118.600 0.129 0.000 2.341 92 c HA 0.941 5.511 4.570 0.001 0.000 0.338 92 c C -0.282 173.656 174.090 -0.255 0.000 1.257 92 c CA -0.290 55.783 56.329 -0.427 0.000 1.883 92 c CB -1.154 41.103 42.510 -0.422 0.000 2.334 92 c HN 0.877 nan 8.230 nan 0.000 0.524 93 A N 5.977 128.554 122.820 -0.405 0.000 2.486 93 A HA 0.783 5.103 4.320 0.001 0.000 0.300 93 A C -0.826 176.595 177.584 -0.272 0.000 1.048 93 A CA -0.624 51.119 52.037 -0.490 0.000 0.696 93 A CB 1.041 19.396 19.000 -1.074 0.000 1.278 93 A HN 0.964 nan 8.150 nan 0.000 0.405 94 R N 1.427 121.797 120.500 -0.215 0.000 2.428 94 R HA 0.682 5.023 4.340 0.001 0.000 0.294 94 R C -0.081 176.182 176.300 -0.061 0.000 1.000 94 R CA -0.111 55.911 56.100 -0.131 0.000 0.960 94 R CB 1.306 31.418 30.300 -0.312 0.000 1.076 94 R HN 0.957 nan 8.270 nan 0.000 0.475 95 A N 2.324 125.192 122.820 0.080 0.000 2.304 95 A HA 0.334 4.654 4.320 0.001 0.000 0.301 95 A C -0.121 177.570 177.584 0.179 0.000 1.132 95 A CA -0.526 51.593 52.037 0.138 0.000 0.819 95 A CB 0.874 20.012 19.000 0.230 0.000 1.094 95 A HN 0.913 nan 8.150 nan 0.000 0.492 96 S N 1.311 117.086 115.700 0.126 0.000 2.569 96 S HA 0.062 4.533 4.470 0.001 0.000 0.274 96 S C 1.057 175.766 174.600 0.180 0.000 1.353 96 S CA 0.219 58.514 58.200 0.158 0.000 1.023 96 S CB 0.145 63.391 63.200 0.076 0.000 0.876 96 S HN 1.086 nan 8.310 nan 0.000 0.540 97 I N 1.545 122.222 120.570 0.178 0.000 2.423 97 I HA -0.015 4.156 4.170 0.001 0.000 0.254 97 I C 1.840 177.883 176.117 -0.124 0.000 1.151 97 I CA 1.853 63.087 61.300 -0.110 0.000 1.421 97 I CB -0.786 37.115 38.000 -0.164 0.000 1.079 97 I HN 0.865 nan 8.210 nan 0.000 0.431 98 A N -1.573 121.219 122.820 -0.045 0.000 2.545 98 A HA 0.836 5.157 4.320 0.001 0.000 0.263 98 A C 1.149 178.719 177.584 -0.023 0.000 1.202 98 A CA 0.464 52.469 52.037 -0.054 0.000 0.959 98 A CB -0.125 18.847 19.000 -0.046 0.000 1.124 98 A HN 0.438 nan 8.150 nan 0.000 0.543 99 A N -0.579 122.243 122.820 0.003 0.000 1.567 99 A HA 0.563 4.884 4.320 0.001 0.000 0.151 99 A C -0.895 176.717 177.584 0.047 0.000 1.545 99 A CA 0.019 52.066 52.037 0.016 0.000 2.268 99 A CB 0.105 19.110 19.000 0.009 0.000 2.334 99 A HN 0.342 nan 8.150 nan 0.000 1.256 100 L N 2.550 123.715 121.223 -0.098 0.000 2.335 100 L HA 0.328 4.669 4.340 0.001 0.000 0.268 100 L C -0.222 176.639 176.870 -0.014 0.000 1.037 100 L CA -0.357 54.380 54.840 -0.170 0.000 0.895 100 L CB 0.947 42.763 42.059 -0.406 0.000 1.266 100 L HN 0.762 nan 8.230 nan 0.000 0.439 101 D N 0.593 120.963 120.400 -0.050 0.000 2.277 101 D HA -0.119 4.522 4.640 0.001 0.000 0.208 101 D C -0.129 175.957 176.300 -0.357 0.000 0.962 101 D CA 1.046 54.954 54.000 -0.153 0.000 0.865 101 D CB 0.035 40.756 40.800 -0.133 0.000 0.939 101 D HN 0.281 nan 8.370 nan 0.000 0.510 102 Y N -1.452 118.847 120.300 -0.001 0.000 2.433 102 Y HA 0.433 4.984 4.550 0.001 0.000 0.337 102 Y C -0.980 174.979 175.900 0.099 0.000 1.026 102 Y CA -1.275 56.857 58.100 0.054 0.000 1.037 102 Y CB 1.402 39.782 38.460 -0.134 0.000 1.245 102 Y HN -0.229 nan 8.280 nan 0.000 0.443 103 W N 0.870 122.202 121.300 0.054 0.000 2.820 103 W HA 0.798 5.458 4.660 -0.000 0.000 0.350 103 W C 0.157 176.729 176.519 0.089 0.000 1.116 103 W CA -1.375 55.993 57.345 0.038 0.000 1.146 103 W CB 1.362 30.797 29.460 -0.041 0.000 1.433 103 W HN 0.654 nan 8.180 nan 0.000 0.561 104 G N 0.224 109.255 108.800 0.385 0.000 2.597 104 G HA2 0.692 4.652 3.960 0.001 0.000 0.317 104 G HA3 0.692 4.652 3.960 0.001 0.000 0.317 104 G C -1.059 174.076 174.900 0.391 0.000 1.230 104 G CA -1.260 44.016 45.100 0.294 0.000 0.996 104 G HN 0.302 nan 8.290 nan 0.000 0.490 105 R N -0.369 120.307 120.500 0.293 0.000 2.438 105 R HA 0.382 4.722 4.340 0.001 0.000 0.287 105 R C 1.082 177.548 176.300 0.275 0.000 1.077 105 R CA 0.111 56.403 56.100 0.320 0.000 1.034 105 R CB 1.051 31.467 30.300 0.194 0.000 0.993 105 R HN 0.590 nan 8.270 nan 0.000 0.459 106 G N 0.483 109.376 108.800 0.155 0.000 2.479 106 G HA2 0.064 4.024 3.960 0.001 0.000 0.275 106 G HA3 0.064 4.024 3.960 0.001 0.000 0.275 106 G C -0.538 174.361 174.900 -0.001 0.000 1.421 106 G CA -0.005 45.006 45.100 -0.150 0.000 1.059 106 G HN 0.446 nan 8.290 nan 0.000 0.535 107 T N -0.999 113.565 114.554 0.017 0.000 2.921 107 T HA 0.448 4.799 4.350 0.001 0.000 0.297 107 T C -0.390 174.354 174.700 0.073 0.000 1.013 107 T CA -0.616 61.523 62.100 0.065 0.000 0.990 107 T CB 1.185 70.112 68.868 0.097 0.000 1.023 107 T HN 0.499 nan 8.240 nan 0.000 0.447 108 M N 5.493 125.131 119.600 0.062 0.000 2.219 108 M HA 0.525 5.005 4.480 0.001 0.000 0.353 108 M C -1.324 175.031 176.300 0.092 0.000 1.304 108 M CA 0.025 55.376 55.300 0.086 0.000 1.115 108 M CB 0.386 33.029 32.600 0.071 0.000 1.664 108 M HN 0.361 nan 8.290 nan 0.000 0.459 109 V N 5.201 125.198 119.914 0.139 0.000 2.380 109 V HA 0.406 4.526 4.120 0.001 0.000 0.286 109 V C -0.587 175.577 176.094 0.117 0.000 1.015 109 V CA -0.663 61.689 62.300 0.087 0.000 0.834 109 V CB 1.522 33.343 31.823 -0.003 0.000 1.009 109 V HN 0.899 nan 8.190 nan 0.000 0.428 110 T N 4.400 119.009 114.554 0.092 0.000 2.756 110 T HA 0.427 4.778 4.350 0.001 0.000 0.290 110 T C -0.086 174.665 174.700 0.085 0.000 0.985 110 T CA -0.347 61.813 62.100 0.101 0.000 0.955 110 T CB 1.388 70.331 68.868 0.124 0.000 0.930 110 T HN 0.286 nan 8.240 nan 0.000 0.451 111 V N 3.710 123.668 119.914 0.073 0.000 2.320 111 V HA 0.591 4.711 4.120 0.001 0.000 0.265 111 V C 0.265 176.388 176.094 0.049 0.000 1.048 111 V CA -0.285 62.047 62.300 0.054 0.000 0.865 111 V CB 0.591 32.446 31.823 0.052 0.000 1.043 111 V HN 0.902 nan 8.190 nan 0.000 0.474 112 S N 2.769 118.506 115.700 0.060 0.000 2.541 112 S HA 0.444 4.914 4.470 0.001 0.000 0.271 112 S C 0.650 175.253 174.600 0.004 0.000 1.133 112 S CA -0.399 57.832 58.200 0.052 0.000 0.876 112 S CB 2.382 65.666 63.200 0.141 0.000 1.105 112 S HN 0.535 nan 8.310 nan 0.000 0.470 113 S N 1.780 117.458 115.700 -0.037 0.000 2.575 113 S HA 0.354 4.825 4.470 0.001 0.000 0.215 113 S C 0.796 175.298 174.600 -0.163 0.000 0.966 113 S CA 0.164 58.317 58.200 -0.078 0.000 0.911 113 S CB -0.032 63.135 63.200 -0.056 0.000 0.780 113 S HN 0.888 nan 8.310 nan 0.000 0.514 114 A N 1.533 124.213 122.820 -0.233 0.000 2.406 114 A HA 0.599 4.919 4.320 0.001 0.000 0.243 114 A C 0.490 177.548 177.584 -0.876 0.000 1.082 114 A CA -0.052 51.706 52.037 -0.464 0.000 0.786 114 A CB 0.325 19.112 19.000 -0.355 0.000 1.029 114 A HN 0.298 nan 8.150 nan 0.000 0.495 115 S N -1.020 114.264 115.700 -0.694 0.000 2.709 115 S HA 0.553 5.024 4.470 0.001 0.000 0.302 115 S C -0.103 174.305 174.600 -0.321 0.000 1.127 115 S CA -0.558 57.325 58.200 -0.528 0.000 0.905 115 S CB 1.397 64.467 63.200 -0.216 0.000 1.151 115 S HN 0.794 nan 8.310 nan 0.000 0.510 116 T N 2.683 117.226 114.554 -0.017 0.000 2.891 116 T HA 0.122 4.473 4.350 0.001 0.000 0.296 116 T C -0.094 174.727 174.700 0.202 0.000 1.025 116 T CA 0.858 63.099 62.100 0.236 0.000 1.149 116 T CB -0.333 68.641 68.868 0.177 0.000 1.007 116 T HN 0.465 nan 8.240 nan 0.000 0.528 117 K N 1.736 122.338 120.400 0.336 0.000 2.561 117 K HA 0.499 4.819 4.320 0.001 0.000 0.254 117 K C 0.017 176.768 176.600 0.252 0.000 0.942 117 K CA -0.717 55.712 56.287 0.235 0.000 0.818 117 K CB 1.521 34.125 32.500 0.174 0.000 1.306 117 K HN 0.718 nan 8.250 nan 0.000 0.435 118 G N 3.391 112.300 108.800 0.182 0.000 2.539 118 G HA2 0.340 4.301 3.960 0.001 0.000 0.258 118 G HA3 0.340 4.301 3.960 0.001 0.000 0.258 118 G C -2.396 172.519 174.900 0.025 0.000 1.202 118 G CA -0.948 44.225 45.100 0.121 0.000 0.851 118 G HN 0.444 nan 8.290 nan 0.000 0.556 119 P HA 0.246 nan 4.420 nan 0.000 0.282 119 P C -0.567 176.700 177.300 -0.056 0.000 1.249 119 P CA -0.373 62.722 63.100 -0.009 0.000 0.806 119 P CB 1.562 33.208 31.700 -0.090 0.000 0.984 120 S N 1.100 116.763 115.700 -0.062 0.000 2.438 120 S HA 0.347 4.818 4.470 0.001 0.000 0.293 120 S C 0.057 174.401 174.600 -0.425 0.000 1.141 120 S CA -0.585 57.462 58.200 -0.255 0.000 1.080 120 S CB 0.602 63.697 63.200 -0.173 0.000 0.978 120 S HN 0.208 nan 8.310 nan 0.000 0.479 121 V N 4.796 124.395 119.914 -0.524 0.000 2.370 121 V HA 0.522 4.642 4.120 0.001 0.000 0.283 121 V C -0.829 174.917 176.094 -0.579 0.000 1.023 121 V CA -0.572 61.486 62.300 -0.405 0.000 0.857 121 V CB 0.408 32.098 31.823 -0.222 0.000 0.985 121 V HN 0.713 nan 8.190 nan 0.000 0.443 122 F N 6.017 125.985 119.950 0.030 0.000 2.492 122 F HA 0.669 5.197 4.527 0.001 0.000 0.327 122 F C -2.095 173.735 175.800 0.050 0.000 1.079 122 F CA -2.657 55.365 58.000 0.036 0.000 0.967 122 F CB 2.051 41.075 39.000 0.038 0.000 1.169 122 F HN 0.289 nan 8.300 nan 0.000 0.472 123 P HA 0.335 nan 4.420 nan 0.000 0.284 123 P C -1.081 176.327 177.300 0.179 0.000 1.258 123 P CA -0.339 62.870 63.100 0.182 0.000 0.824 123 P CB 1.773 33.564 31.700 0.151 0.000 1.038 124 L N 1.817 123.146 121.223 0.177 0.000 2.387 124 L HA 0.443 4.784 4.340 0.001 0.000 0.259 124 L C 0.814 177.755 176.870 0.118 0.000 1.050 124 L CA -0.855 54.067 54.840 0.136 0.000 0.922 124 L CB 0.765 42.908 42.059 0.140 0.000 1.280 124 L HN 0.386 nan 8.230 nan 0.000 0.449 125 A N 4.491 127.371 122.820 0.099 0.000 2.483 125 A HA 0.528 4.848 4.320 0.001 0.000 0.238 125 A C -1.887 175.729 177.584 0.053 0.000 1.070 125 A CA -0.616 51.471 52.037 0.083 0.000 0.770 125 A CB -0.263 18.783 19.000 0.076 0.000 1.008 125 A HN 0.429 nan 8.150 nan 0.000 0.497 136 A N 0.987 123.765 122.820 -0.070 0.000 2.449 136 A HA 0.990 5.311 4.320 0.001 0.000 0.302 136 A C -0.161 177.355 177.584 -0.113 0.000 1.048 136 A CA -0.564 51.429 52.037 -0.073 0.000 0.708 136 A CB 1.531 20.494 19.000 -0.061 0.000 1.274 136 A HN 1.940 nan 8.150 nan 0.000 0.410 137 A N 1.324 124.092 122.820 -0.086 0.000 2.290 137 A HA 0.761 5.081 4.320 0.001 0.000 0.310 137 A C -0.472 177.057 177.584 -0.092 0.000 1.202 137 A CA -0.276 51.703 52.037 -0.098 0.000 0.837 137 A CB -0.015 18.957 19.000 -0.046 0.000 1.139 137 A HN 1.988 nan 8.150 nan 0.000 0.509 138 L N 0.024 121.161 121.223 -0.143 0.000 2.465 138 L HA 1.065 5.405 4.340 0.001 0.000 0.257 138 L C -0.046 176.800 176.870 -0.039 0.000 0.988 138 L CA -0.038 54.756 54.840 -0.077 0.000 0.827 138 L CB 1.559 43.547 42.059 -0.118 0.000 1.397 138 L HN 1.115 nan 8.230 nan 0.000 0.410 139 G N -0.887 108.023 108.800 0.182 0.000 2.561 139 G HA2 0.599 4.559 3.960 0.001 0.000 0.310 139 G HA3 0.599 4.559 3.960 0.001 0.000 0.310 139 G C -1.940 173.243 174.900 0.471 0.000 1.292 139 G CA -0.447 44.910 45.100 0.428 0.000 0.811 139 G HN 0.810 nan 8.290 nan 0.000 0.482 140 c N -0.506 118.345 118.600 0.420 0.000 2.547 140 c HA 0.719 5.290 4.570 0.001 0.000 0.313 140 c C -0.596 173.612 174.090 0.197 0.000 1.191 140 c CA -0.551 55.909 56.329 0.218 0.000 1.474 140 c CB 0.859 43.385 42.510 0.027 0.000 2.081 140 c HN 0.766 nan 8.230 nan 0.000 0.476 141 L N 4.435 125.770 121.223 0.188 0.000 2.265 141 L HA 0.690 5.031 4.340 0.001 0.000 0.289 141 L C -0.645 176.337 176.870 0.186 0.000 1.033 141 L CA 0.192 55.154 54.840 0.204 0.000 0.814 141 L CB 1.077 43.282 42.059 0.244 0.000 1.203 141 L HN 0.500 nan 8.230 nan 0.000 0.423 142 V N 6.412 126.429 119.914 0.171 0.000 2.294 142 V HA 0.448 4.569 4.120 0.001 0.000 0.272 142 V C -0.020 176.235 176.094 0.268 0.000 1.027 142 V CA -0.596 61.793 62.300 0.149 0.000 0.823 142 V CB 0.468 32.342 31.823 0.084 0.000 1.030 142 V HN 0.850 nan 8.190 nan 0.000 0.457 143 K N 1.862 122.409 120.400 0.246 0.000 2.350 143 K HA 0.688 5.009 4.320 0.001 0.000 0.241 143 K C -0.764 175.953 176.600 0.194 0.000 0.994 143 K CA -0.866 55.561 56.287 0.233 0.000 0.839 143 K CB 1.836 34.469 32.500 0.222 0.000 1.244 143 K HN 0.267 nan 8.250 nan 0.000 0.443 144 D N 0.263 120.716 120.400 0.088 0.000 2.716 144 D HA -0.174 4.466 4.640 0.001 0.000 0.239 144 D C -0.986 175.376 176.300 0.103 0.000 1.125 144 D CA 1.286 55.322 54.000 0.059 0.000 0.681 144 D CB -1.700 39.158 40.800 0.096 0.000 1.070 144 D HN 0.609 nan 8.370 nan 0.000 0.432 145 Y N -2.565 117.767 120.300 0.053 0.000 2.567 145 Y HA 0.685 5.236 4.550 0.001 0.000 0.333 145 Y C 0.335 176.351 175.900 0.194 0.000 1.106 145 Y CA -1.442 56.640 58.100 -0.031 0.000 1.157 145 Y CB 0.660 38.909 38.460 -0.352 0.000 1.277 145 Y HN -0.141 nan 8.280 nan 0.000 0.490 146 F N 1.591 121.720 119.950 0.298 0.000 2.446 146 F HA 0.543 5.070 4.527 0.000 0.000 0.234 146 F C -2.066 174.015 175.800 0.469 0.000 1.067 146 F CA -1.307 56.901 58.000 0.346 0.000 0.986 146 F CB -0.697 38.447 39.000 0.240 0.000 1.145 146 F HN 0.382 nan 8.300 nan 0.000 0.661 147 P HA -0.049 nan 4.420 nan 0.000 0.264 147 P C 0.254 177.594 177.300 0.066 0.000 1.179 147 P CA 0.781 63.841 63.100 -0.067 0.000 0.763 147 P CB 0.311 32.083 31.700 0.120 0.000 0.806 148 E N 2.069 122.148 120.200 -0.202 0.000 2.268 148 E HA -0.092 4.259 4.350 0.001 0.000 0.195 148 E C -1.210 175.369 176.600 -0.035 0.000 0.995 148 E CA 0.681 56.954 56.400 -0.211 0.000 0.836 148 E CB -1.205 28.212 29.700 -0.473 0.000 0.763 148 E HN 0.507 nan 8.360 nan 0.000 0.491 149 P HA 0.047 nan 4.420 nan 0.000 0.271 149 P C -0.987 176.293 177.300 -0.032 0.000 1.380 149 P CA 0.222 63.296 63.100 -0.044 0.000 0.992 149 P CB 0.726 32.389 31.700 -0.062 0.000 1.230 150 V N 4.123 123.963 119.914 -0.123 0.000 2.459 150 V HA 0.395 4.515 4.120 0.001 0.000 0.295 150 V C 0.339 176.338 176.094 -0.158 0.000 1.029 150 V CA -0.002 62.149 62.300 -0.248 0.000 0.874 150 V CB 2.195 33.574 31.823 -0.740 0.000 0.985 150 V HN 0.338 nan 8.190 nan 0.000 0.438 151 T N 4.387 118.864 114.554 -0.128 0.000 2.885 151 T HA 0.738 5.089 4.350 0.001 0.000 0.285 151 T C -0.926 173.711 174.700 -0.105 0.000 1.019 151 T CA -0.336 61.707 62.100 -0.095 0.000 1.010 151 T CB 1.748 70.573 68.868 -0.073 0.000 1.022 151 T HN 0.395 nan 8.240 nan 0.000 0.466 152 V N 2.627 122.490 119.914 -0.084 0.000 2.760 152 V HA 0.824 4.944 4.120 0.001 0.000 0.309 152 V C -0.325 175.724 176.094 -0.076 0.000 1.077 152 V CA -0.878 61.355 62.300 -0.112 0.000 0.910 152 V CB 1.940 33.709 31.823 -0.090 0.000 1.008 152 V HN 1.029 nan 8.190 nan 0.000 0.424 153 S N 2.341 117.954 115.700 -0.145 0.000 2.627 153 S HA 0.839 5.309 4.470 0.001 0.000 0.283 153 S C -1.944 172.553 174.600 -0.173 0.000 1.127 153 S CA -0.742 57.436 58.200 -0.037 0.000 0.863 153 S CB 1.982 65.174 63.200 -0.013 0.000 1.121 153 S HN 0.538 nan 8.310 nan 0.000 0.479 154 W N 0.890 122.204 121.300 0.023 0.000 2.666 154 W HA 0.550 5.210 4.660 0.000 0.000 0.334 154 W C -0.102 176.448 176.519 0.051 0.000 1.051 154 W CA -0.260 57.115 57.345 0.050 0.000 1.224 154 W CB 0.799 30.302 29.460 0.072 0.000 1.405 154 W HN 0.843 nan 8.180 nan 0.000 0.513 155 N N 1.772 120.621 118.700 0.248 0.000 2.699 155 N HA -0.246 4.495 4.740 0.001 0.000 0.256 155 N C 0.217 175.778 175.510 0.086 0.000 0.993 155 N CA 1.643 54.783 53.050 0.151 0.000 0.759 155 N CB -1.583 37.010 38.487 0.176 0.000 0.906 155 N HN 0.546 nan 8.380 nan 0.000 0.541 156 S N -2.890 112.835 115.700 0.043 0.000 3.445 156 S HA -0.168 4.302 4.470 0.001 0.000 0.319 156 S C 1.344 175.965 174.600 0.034 0.000 1.209 156 S CA 1.824 60.036 58.200 0.019 0.000 0.934 156 S CB -1.506 61.701 63.200 0.011 0.000 0.999 156 S HN 1.648 nan 8.310 nan 0.000 0.582 157 G N -0.567 108.272 108.800 0.065 0.000 2.175 157 G HA2 -0.113 3.847 3.960 0.001 0.000 0.244 157 G HA3 -0.113 3.847 3.960 0.001 0.000 0.244 157 G C 0.793 175.737 174.900 0.073 0.000 0.982 157 G CA 0.866 46.006 45.100 0.067 0.000 0.641 157 G HN 1.661 nan 8.290 nan 0.000 0.527 158 A N -0.577 122.291 122.820 0.080 0.000 2.067 158 A HA 0.561 4.882 4.320 0.001 0.000 0.217 158 A C 1.225 178.863 177.584 0.089 0.000 1.156 158 A CA 1.137 53.216 52.037 0.070 0.000 0.683 158 A CB 0.095 19.130 19.000 0.059 0.000 0.808 158 A HN 0.911 nan 8.150 nan 0.000 0.455 159 L N 1.210 122.514 121.223 0.136 0.000 2.276 159 L HA 0.301 4.641 4.340 0.001 0.000 0.286 159 L C 0.981 177.924 176.870 0.123 0.000 1.024 159 L CA 0.231 55.156 54.840 0.142 0.000 0.826 159 L CB 1.504 43.699 42.059 0.226 0.000 1.211 159 L HN 0.495 nan 8.230 nan 0.000 0.422 160 T N -2.126 112.466 114.554 0.064 0.000 3.115 160 T HA 0.121 4.472 4.350 0.001 0.000 0.256 160 T C 0.794 175.497 174.700 0.006 0.000 0.970 160 T CA -0.157 61.970 62.100 0.046 0.000 1.010 160 T CB 0.181 69.073 68.868 0.041 0.000 1.151 160 T HN 0.378 nan 8.240 nan 0.000 0.479 161 S N 1.405 117.104 115.700 -0.002 0.000 2.533 161 S HA 0.473 4.944 4.470 0.001 0.000 0.282 161 S C 1.410 175.980 174.600 -0.050 0.000 1.304 161 S CA 0.429 58.618 58.200 -0.018 0.000 1.063 161 S CB 0.256 63.449 63.200 -0.011 0.000 0.881 161 S HN 1.189 nan 8.310 nan 0.000 0.493 162 G N 1.765 110.532 108.800 -0.056 0.000 2.137 162 G HA2 -0.205 3.755 3.960 0.001 0.000 0.237 162 G HA3 -0.205 3.755 3.960 0.001 0.000 0.237 162 G C -0.115 174.710 174.900 -0.125 0.000 1.002 162 G CA -0.048 44.999 45.100 -0.087 0.000 0.702 162 G HN 0.692 nan 8.290 nan 0.000 0.515 163 V N 0.082 119.941 119.914 -0.091 0.000 2.513 163 V HA 0.775 4.896 4.120 0.001 0.000 0.299 163 V C -0.117 175.973 176.094 -0.007 0.000 1.035 163 V CA -0.666 61.574 62.300 -0.100 0.000 0.889 163 V CB 1.957 33.740 31.823 -0.066 0.000 0.988 163 V HN 0.541 nan 8.190 nan 0.000 0.440 164 H N 1.584 120.582 119.070 -0.119 0.000 2.966 164 H HA 0.573 5.130 4.556 0.001 0.000 0.347 164 H C -0.818 174.388 175.328 -0.204 0.000 1.048 164 H CA -0.113 55.805 56.048 -0.216 0.000 1.295 164 H CB 1.851 31.386 29.762 -0.379 0.000 1.744 164 H HN 0.629 nan 8.280 nan 0.000 0.513 165 T N 6.042 120.233 114.554 -0.604 0.000 2.779 165 T HA 0.315 4.665 4.350 0.001 0.000 0.280 165 T C -0.517 173.909 174.700 -0.456 0.000 0.987 165 T CA -0.430 61.513 62.100 -0.261 0.000 0.966 165 T CB 0.035 68.851 68.868 -0.087 0.000 0.933 165 T HN 0.261 nan 8.240 nan 0.000 0.442 166 F N 4.372 124.318 119.950 -0.006 0.000 2.380 166 F HA 0.401 4.929 4.527 0.001 0.000 0.325 166 F C -1.315 174.521 175.800 0.059 0.000 1.136 166 F CA -2.216 55.831 58.000 0.079 0.000 1.171 166 F CB 0.078 39.179 39.000 0.169 0.000 1.230 166 F HN 0.335 nan 8.300 nan 0.000 0.554 167 P HA 0.174 nan 4.420 nan 0.000 0.270 167 P C -0.958 176.461 177.300 0.198 0.000 1.223 167 P CA -0.337 62.866 63.100 0.171 0.000 0.785 167 P CB 0.616 32.408 31.700 0.153 0.000 0.923 168 A N 1.443 124.361 122.820 0.165 0.000 2.287 168 A HA 0.462 4.782 4.320 0.001 0.000 0.273 168 A C -0.281 177.419 177.584 0.195 0.000 1.091 168 A CA -0.496 51.660 52.037 0.199 0.000 0.817 168 A CB 0.522 19.642 19.000 0.199 0.000 1.069 168 A HN 0.448 nan 8.150 nan 0.000 0.492 169 V N 1.942 121.970 119.914 0.191 0.000 2.680 169 V HA 0.586 4.706 4.120 0.001 0.000 0.309 169 V C -1.126 175.037 176.094 0.114 0.000 1.052 169 V CA -0.816 61.567 62.300 0.139 0.000 0.908 169 V CB 1.649 33.516 31.823 0.074 0.000 1.001 169 V HN 0.936 nan 8.190 nan 0.000 0.431 170 L N 6.525 127.761 121.223 0.022 0.000 2.288 170 L HA 0.486 4.827 4.340 0.001 0.000 0.283 170 L C 0.342 177.114 176.870 -0.163 0.000 1.072 170 L CA 0.515 55.203 54.840 -0.254 0.000 0.862 170 L CB 0.526 42.410 42.059 -0.292 0.000 1.245 170 L HN 0.808 nan 8.230 nan 0.000 0.432 171 Q N 1.497 121.203 119.800 -0.157 0.000 2.500 171 Q HA 0.064 4.405 4.340 0.001 0.000 0.215 171 Q C 1.226 177.174 176.000 -0.086 0.000 1.062 171 Q CA 0.379 56.128 55.803 -0.089 0.000 0.996 171 Q CB 0.851 29.551 28.738 -0.063 0.000 1.239 171 Q HN 0.769 nan 8.270 nan 0.000 0.578 172 S N 0.344 116.014 115.700 -0.051 0.000 2.365 172 S HA -0.194 4.276 4.470 0.001 0.000 0.225 172 S C 1.827 176.402 174.600 -0.042 0.000 1.039 172 S CA 1.997 60.174 58.200 -0.038 0.000 1.033 172 S CB -0.391 62.795 63.200 -0.023 0.000 0.887 172 S HN 0.727 nan 8.310 nan 0.000 0.447 173 S N 0.160 115.835 115.700 -0.041 0.000 2.461 173 S HA 0.041 4.511 4.470 0.001 0.000 0.246 173 S C 1.747 176.323 174.600 -0.041 0.000 1.007 173 S CA 1.458 59.638 58.200 -0.034 0.000 0.976 173 S CB -1.161 62.024 63.200 -0.025 0.000 0.763 173 S HN 1.446 nan 8.310 nan 0.000 0.508 174 G N 0.116 108.873 108.800 -0.071 0.000 2.175 174 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 174 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 174 G C -0.076 174.766 174.900 -0.096 0.000 0.982 174 G CA 0.198 45.256 45.100 -0.070 0.000 0.641 174 G HN 0.544 nan 8.290 nan 0.000 0.527 175 L N -0.308 120.841 121.223 -0.123 0.000 2.358 175 L HA 0.739 5.080 4.340 0.001 0.000 0.268 175 L C 0.550 177.200 176.870 -0.366 0.000 1.032 175 L CA -1.581 53.178 54.840 -0.135 0.000 0.805 175 L CB 0.906 42.951 42.059 -0.024 0.000 1.253 175 L HN 0.089 nan 8.230 nan 0.000 0.452 176 Y N -0.494 119.559 120.300 -0.412 0.000 2.374 176 Y HA 0.519 5.070 4.550 0.001 0.000 0.322 176 Y C 0.285 175.785 175.900 -0.668 0.000 1.275 176 Y CA -0.256 57.476 58.100 -0.613 0.000 1.307 176 Y CB 1.788 39.688 38.460 -0.933 0.000 1.282 176 Y HN 0.440 nan 8.280 nan 0.000 0.509 177 S N 1.456 117.078 115.700 -0.130 0.000 2.537 177 S HA 0.751 5.222 4.470 0.001 0.000 0.270 177 S C -1.799 172.927 174.600 0.209 0.000 1.142 177 S CA -0.807 57.442 58.200 0.083 0.000 0.870 177 S CB 1.846 65.087 63.200 0.069 0.000 1.112 177 S HN 0.543 nan 8.310 nan 0.000 0.466 178 L N -1.040 120.353 121.223 0.283 0.000 2.720 178 L HA 0.995 5.335 4.340 0.001 0.000 0.261 178 L C -0.831 176.174 176.870 0.224 0.000 1.046 178 L CA -0.537 54.452 54.840 0.248 0.000 0.886 178 L CB 1.298 43.524 42.059 0.278 0.000 1.493 178 L HN 0.507 nan 8.230 nan 0.000 0.407 179 S N -0.323 115.528 115.700 0.251 0.000 2.599 179 S HA 0.864 5.334 4.470 0.001 0.000 0.287 179 S C -1.064 173.787 174.600 0.419 0.000 1.105 179 S CA -0.617 57.746 58.200 0.271 0.000 0.899 179 S CB 1.741 65.044 63.200 0.172 0.000 1.100 179 S HN 0.907 nan 8.310 nan 0.000 0.482 180 S N 1.245 117.185 115.700 0.400 0.000 2.557 180 S HA 0.781 5.251 4.470 0.001 0.000 0.291 180 S C -0.993 173.930 174.600 0.538 0.000 1.116 180 S CA -0.603 57.873 58.200 0.459 0.000 0.992 180 S CB 0.707 64.157 63.200 0.417 0.000 1.028 180 S HN 0.896 nan 8.310 nan 0.000 0.484 181 V N 2.058 122.203 119.914 0.386 0.000 2.962 181 V HA 0.995 5.116 4.120 0.001 0.000 0.313 181 V C -0.769 175.214 176.094 -0.186 0.000 1.099 181 V CA -0.736 61.653 62.300 0.147 0.000 0.971 181 V CB 1.395 33.352 31.823 0.223 0.000 1.028 181 V HN 0.759 nan 8.190 nan 0.000 0.430 182 V N 1.884 121.516 119.914 -0.470 0.000 2.841 182 V HA 0.710 4.831 4.120 0.001 0.000 0.310 182 V C -0.220 175.631 176.094 -0.404 0.000 1.090 182 V CA 0.132 62.094 62.300 -0.563 0.000 0.930 182 V CB 2.647 33.845 31.823 -1.043 0.000 1.014 182 V HN 1.173 nan 8.190 nan 0.000 0.425 183 T N 5.830 120.215 114.554 -0.281 0.000 2.749 183 T HA 0.642 4.992 4.350 0.001 0.000 0.287 183 T C -0.423 174.144 174.700 -0.223 0.000 0.970 183 T CA -0.104 61.869 62.100 -0.211 0.000 0.980 183 T CB 1.028 69.820 68.868 -0.126 0.000 0.924 183 T HN 1.054 nan 8.240 nan 0.000 0.456 184 V N 2.375 122.143 119.914 -0.243 0.000 3.126 184 V HA 0.806 4.927 4.120 0.001 0.000 0.314 184 V C -3.079 172.955 176.094 -0.101 0.000 1.138 184 V CA -3.406 58.774 62.300 -0.200 0.000 1.034 184 V CB 1.766 33.352 31.823 -0.396 0.000 1.075 184 V HN 0.433 nan 8.190 nan 0.000 0.442 185 P HA 0.232 nan 4.420 nan 0.000 0.271 185 P C 0.978 178.285 177.300 0.013 0.000 1.233 185 P CA 0.343 63.442 63.100 -0.001 0.000 0.764 185 P CB 1.083 32.798 31.700 0.026 0.000 0.825 186 S N 1.281 116.981 115.700 -0.000 0.000 2.402 186 S HA -0.195 4.276 4.470 0.001 0.000 0.233 186 S C 1.689 176.310 174.600 0.035 0.000 1.030 186 S CA 1.592 59.799 58.200 0.011 0.000 1.003 186 S CB -1.129 62.073 63.200 0.003 0.000 0.813 186 S HN 0.350 nan 8.310 nan 0.000 0.477 187 S N 2.013 117.733 115.700 0.033 0.000 2.474 187 S HA -0.032 4.438 4.470 0.001 0.000 0.235 187 S C 2.108 176.741 174.600 0.055 0.000 0.997 187 S CA 1.037 59.260 58.200 0.037 0.000 0.949 187 S CB -0.452 62.764 63.200 0.027 0.000 0.766 187 S HN 0.897 nan 8.310 nan 0.000 0.517 188 S N 0.775 116.526 115.700 0.085 0.000 2.528 188 S HA 0.185 4.655 4.470 0.001 0.000 0.219 188 S C 0.569 175.260 174.600 0.152 0.000 0.985 188 S CA -0.187 58.082 58.200 0.115 0.000 0.914 188 S CB -0.296 63.007 63.200 0.171 0.000 0.776 188 S HN 0.147 nan 8.310 nan 0.000 0.526 189 L N 2.242 123.558 121.223 0.156 0.000 2.453 189 L HA 0.373 4.713 4.340 0.001 0.000 0.272 189 L C 1.818 178.747 176.870 0.098 0.000 1.182 189 L CA 1.899 56.838 54.840 0.164 0.000 0.858 189 L CB -0.513 41.616 42.059 0.117 0.000 1.120 189 L HN 0.565 nan 8.230 nan 0.000 0.474 190 G N 2.334 111.188 108.800 0.090 0.000 2.268 190 G HA2 -0.361 3.599 3.960 0.001 0.000 0.240 190 G HA3 -0.361 3.599 3.960 0.001 0.000 0.240 190 G C 0.841 175.758 174.900 0.028 0.000 1.010 190 G CA 1.010 46.142 45.100 0.053 0.000 0.618 190 G HN 0.718 nan 8.290 nan 0.000 0.516 191 T N -2.850 111.715 114.554 0.019 0.000 3.019 191 T HA 0.461 4.812 4.350 0.001 0.000 0.247 191 T C 0.867 175.537 174.700 -0.050 0.000 0.992 191 T CA 1.284 63.379 62.100 -0.007 0.000 1.036 191 T CB 0.381 69.249 68.868 0.001 0.000 1.063 191 T HN 0.634 nan 8.240 nan 0.000 0.476 192 Q N 2.531 122.279 119.800 -0.086 0.000 2.256 192 Q HA 0.485 4.825 4.340 0.001 0.000 0.254 192 Q C -1.029 174.724 176.000 -0.411 0.000 0.916 192 Q CA -0.038 55.615 55.803 -0.250 0.000 0.932 192 Q CB 1.161 29.722 28.738 -0.294 0.000 1.207 192 Q HN 0.268 nan 8.270 nan 0.000 0.426 193 T N 4.747 119.074 114.554 -0.379 0.000 2.845 193 T HA 0.371 4.721 4.350 0.001 0.000 0.288 193 T C -1.072 173.370 174.700 -0.429 0.000 0.980 193 T CA -0.007 61.928 62.100 -0.276 0.000 1.071 193 T CB 0.199 69.000 68.868 -0.112 0.000 0.941 193 T HN 0.402 nan 8.240 nan 0.000 0.487 194 Y N 2.308 122.684 120.300 0.128 0.000 2.326 194 Y HA 0.587 5.138 4.550 0.001 0.000 0.331 194 Y C 0.049 176.095 175.900 0.244 0.000 0.962 194 Y CA -1.190 57.046 58.100 0.227 0.000 1.167 194 Y CB 0.929 39.533 38.460 0.240 0.000 1.148 194 Y HN 0.464 nan 8.280 nan 0.000 0.463 195 I N 3.891 124.669 120.570 0.347 0.000 2.466 195 I HA 0.389 4.559 4.170 0.001 0.000 0.289 195 I C -0.669 175.361 176.117 -0.146 0.000 1.026 195 I CA -0.936 60.422 61.300 0.097 0.000 1.078 195 I CB 1.458 39.474 38.000 0.027 0.000 1.249 195 I HN 0.645 nan 8.210 nan 0.000 0.429 196 c N 3.778 122.056 118.600 -0.535 0.000 2.350 196 c HA 0.559 5.129 4.570 0.001 0.000 0.348 196 c C -0.254 173.530 174.090 -0.511 0.000 1.260 196 c CA -0.766 54.938 56.329 -1.042 0.000 1.966 196 c CB 0.244 41.878 42.510 -1.460 0.000 2.380 196 c HN 0.682 nan 8.230 nan 0.000 0.535 197 N N 2.921 121.364 118.700 -0.428 0.000 2.457 197 N HA 0.431 5.171 4.740 0.001 0.000 0.250 197 N C -0.877 174.495 175.510 -0.230 0.000 0.982 197 N CA -0.202 52.703 53.050 -0.243 0.000 0.941 197 N CB 1.883 40.276 38.487 -0.156 0.000 1.120 197 N HN 0.654 nan 8.380 nan 0.000 0.505 198 V N 2.408 122.207 119.914 -0.192 0.000 2.435 198 V HA 0.335 4.455 4.120 0.001 0.000 0.290 198 V C 0.285 176.308 176.094 -0.119 0.000 1.030 198 V CA -0.883 61.316 62.300 -0.168 0.000 0.881 198 V CB 1.523 33.241 31.823 -0.174 0.000 0.983 198 V HN 0.645 nan 8.190 nan 0.000 0.445 199 N N 2.052 120.690 118.700 -0.104 0.000 2.407 199 N HA 0.410 5.151 4.740 0.001 0.000 0.277 199 N C -1.240 174.248 175.510 -0.035 0.000 0.995 199 N CA -0.576 52.434 53.050 -0.066 0.000 0.903 199 N CB 0.899 39.345 38.487 -0.067 0.000 1.218 199 N HN 0.852 nan 8.380 nan 0.000 0.487 200 H N 3.171 122.162 119.070 -0.132 0.000 2.541 200 H HA 0.290 4.847 4.556 0.001 0.000 0.246 200 H C 0.343 175.628 175.328 -0.071 0.000 1.341 200 H CA -0.428 55.539 56.048 -0.135 0.000 1.469 200 H CB 0.457 30.134 29.762 -0.142 0.000 1.472 200 H HN 0.561 nan 8.280 nan 0.000 0.503 201 K N 2.418 122.677 120.400 -0.235 0.000 2.113 201 K HA -0.105 4.216 4.320 0.001 0.000 0.208 201 K C -0.923 175.506 176.600 -0.285 0.000 1.047 201 K CA 1.570 57.732 56.287 -0.208 0.000 0.928 201 K CB -0.660 31.758 32.500 -0.137 0.000 0.716 201 K HN 0.460 nan 8.250 nan 0.000 0.446 202 P HA -0.167 nan 4.420 nan 0.000 0.218 202 P C 1.017 178.182 177.300 -0.226 0.000 1.146 202 P CA 1.540 64.436 63.100 -0.340 0.000 0.813 202 P CB 0.096 31.570 31.700 -0.376 0.000 0.778 203 S N -3.285 112.243 115.700 -0.288 0.000 2.578 203 S HA 0.167 4.637 4.470 0.001 0.000 0.231 203 S C 0.441 175.033 174.600 -0.012 0.000 0.994 203 S CA -0.283 57.905 58.200 -0.020 0.000 0.956 203 S CB -1.056 62.262 63.200 0.197 0.000 0.870 203 S HN 0.008 nan 8.310 nan 0.000 0.494 204 N N 0.771 119.432 118.700 -0.066 0.000 2.735 204 N HA -0.129 4.612 4.740 0.001 0.000 0.248 204 N C -1.001 174.503 175.510 -0.009 0.000 1.083 204 N CA 1.278 54.305 53.050 -0.038 0.000 0.703 204 N CB -1.801 36.672 38.487 -0.023 0.000 1.005 204 N HN 0.480 nan 8.380 nan 0.000 0.550 205 T N 0.347 114.909 114.554 0.013 0.000 2.823 205 T HA 0.518 4.868 4.350 0.001 0.000 0.279 205 T C 0.027 174.733 174.700 0.011 0.000 0.998 205 T CA -0.577 61.541 62.100 0.030 0.000 0.994 205 T CB 2.015 70.929 68.868 0.077 0.000 0.960 205 T HN 0.013 nan 8.240 nan 0.000 0.448 206 K N 1.849 122.240 120.400 -0.015 0.000 2.378 206 K HA 0.734 5.054 4.320 0.001 0.000 0.252 206 K C -1.440 175.129 176.600 -0.050 0.000 0.931 206 K CA -0.838 55.427 56.287 -0.037 0.000 0.794 206 K CB 2.511 34.986 32.500 -0.041 0.000 1.181 206 K HN 0.281 nan 8.250 nan 0.000 0.425 207 V N 2.451 122.320 119.914 -0.075 0.000 2.577 207 V HA 0.274 4.394 4.120 0.001 0.000 0.303 207 V C -1.132 174.895 176.094 -0.112 0.000 1.042 207 V CA -0.947 61.300 62.300 -0.089 0.000 0.872 207 V CB 2.032 33.791 31.823 -0.106 0.000 0.998 207 V HN 0.718 nan 8.190 nan 0.000 0.423 208 D N 3.989 124.330 120.400 -0.098 0.000 2.344 208 D HA 0.449 5.090 4.640 0.001 0.000 0.239 208 D C -0.468 175.775 176.300 -0.096 0.000 1.064 208 D CA -0.469 53.467 54.000 -0.106 0.000 0.829 208 D CB 2.211 42.966 40.800 -0.075 0.000 1.129 208 D HN 0.191 nan 8.370 nan 0.000 0.506 209 K N 2.114 122.444 120.400 -0.117 0.000 2.413 209 K HA 0.279 4.599 4.320 0.001 0.000 0.257 209 K C -0.653 175.928 176.600 -0.032 0.000 0.946 209 K CA -0.667 55.574 56.287 -0.076 0.000 0.823 209 K CB 1.483 33.928 32.500 -0.092 0.000 1.109 209 K HN 0.233 nan 8.250 nan 0.000 0.427 210 K N 2.022 122.429 120.400 0.013 0.000 2.297 210 K HA 0.251 4.571 4.320 0.001 0.000 0.286 210 K C -0.243 176.422 176.600 0.107 0.000 1.053 210 K CA -0.482 55.844 56.287 0.065 0.000 0.940 210 K CB 1.119 33.649 32.500 0.051 0.000 1.019 210 K HN 0.137 nan 8.250 nan 0.000 0.475 211 V N 4.520 124.546 119.914 0.187 0.000 2.318 211 V HA 0.125 4.246 4.120 0.001 0.000 0.271 211 V C 0.031 176.248 176.094 0.206 0.000 1.030 211 V CA -0.595 61.834 62.300 0.214 0.000 0.844 211 V CB 0.754 32.768 31.823 0.319 0.000 1.015 211 V HN 0.681 nan 8.190 nan 0.000 0.460 212 E N 5.133 125.421 120.200 0.147 0.000 2.222 212 E HA 0.450 4.800 4.350 0.001 0.000 0.272 212 E C -2.504 174.161 176.600 0.108 0.000 0.982 212 E CA -2.211 54.265 56.400 0.126 0.000 0.842 212 E CB 1.586 31.340 29.700 0.091 0.000 1.144 212 E HN 0.357 nan 8.360 nan 0.000 0.397 213 P HA -0.031 nan 4.420 nan 0.000 0.265 213 P C -0.391 176.945 177.300 0.060 0.000 1.193 213 P CA 0.047 63.192 63.100 0.075 0.000 0.765 213 P CB 0.350 32.091 31.700 0.069 0.000 0.823 214 K N 2.337 122.768 120.400 0.052 0.000 2.453 214 K HA 0.019 4.339 4.320 0.001 0.000 0.280 214 K C 1.155 177.777 176.600 0.037 0.000 1.045 214 K CA 0.673 56.986 56.287 0.043 0.000 1.059 214 K CB -0.181 32.340 32.500 0.035 0.000 0.901 214 K HN 0.246 nan 8.250 nan 0.000 0.475 215 S N 2.484 118.206 115.700 0.036 0.000 2.503 215 S HA -0.036 4.435 4.470 0.001 0.000 0.217 215 S C 1.186 175.800 174.600 0.024 0.000 0.999 215 S CA 0.427 58.645 58.200 0.030 0.000 0.914 215 S CB -0.109 63.110 63.200 0.031 0.000 0.782 215 S HN 0.814 nan 8.310 nan 0.000 0.520 216 C N 0.228 119.542 119.300 0.023 0.000 2.974 216 C HA 0.573 5.033 4.460 0.001 0.000 0.282 216 C C 0.300 175.300 174.990 0.016 0.000 1.292 216 C CA -0.884 58.145 59.018 0.018 0.000 1.710 216 C CB -1.278 26.473 27.740 0.017 0.000 2.036 216 C HN 0.463 nan 8.230 nan 0.000 0.629 217 D N 0.000 120.410 120.400 0.017 0.000 6.856 217 D HA 0.000 4.640 4.640 0.001 0.000 0.175 217 D CA 0.000 54.008 54.000 0.014 0.000 0.868 217 D CB 0.000 40.808 40.800 0.013 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683