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 3ejz_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.342 62.300 0.070 0.000 1.235 2 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 3 R N 4.929 125.495 120.500 0.111 0.000 2.628 3 R HA 0.846 5.191 4.340 0.008 0.000 0.288 3 R C -1.705 174.662 176.300 0.112 0.000 0.980 3 R CA -0.533 55.616 56.100 0.080 0.000 0.891 3 R CB 2.127 32.464 30.300 0.060 0.000 1.188 3 R HN 0.851 nan 8.270 nan 0.000 0.450 4 L N 4.643 125.912 121.223 0.077 0.000 2.305 4 L HA 0.523 4.868 4.340 0.008 0.000 0.284 4 L C -0.879 176.029 176.870 0.064 0.000 1.013 4 L CA -0.801 54.081 54.840 0.070 0.000 0.819 4 L CB 1.773 43.863 42.059 0.052 0.000 1.227 4 L HN 0.377 nan 8.230 nan 0.000 0.417 5 L N 5.575 126.823 121.223 0.042 0.000 2.454 5 L HA 0.379 4.724 4.340 0.008 0.000 0.258 5 L C -0.183 176.716 176.870 0.049 0.000 1.025 5 L CA -0.348 54.520 54.840 0.048 0.000 0.901 5 L CB 1.211 43.288 42.059 0.030 0.000 1.210 5 L HN 0.672 nan 8.230 nan 0.000 0.457 6 E N 2.987 123.242 120.200 0.092 0.000 2.345 6 E HA 0.533 4.887 4.350 0.008 0.000 0.259 6 E C -0.575 176.093 176.600 0.114 0.000 1.117 6 E CA -0.334 56.151 56.400 0.142 0.000 0.913 6 E CB 1.968 31.830 29.700 0.270 0.000 1.057 6 E HN 0.500 nan 8.360 nan 0.000 0.432 7 S N -1.446 114.326 115.700 0.119 0.000 2.643 7 S HA 0.592 5.067 4.470 0.008 0.000 0.270 7 S C 0.424 175.054 174.600 0.050 0.000 1.166 7 S CA -0.101 58.139 58.200 0.067 0.000 0.815 7 S CB 1.103 64.329 63.200 0.045 0.000 1.139 7 S HN 1.317 nan 8.310 nan 0.000 0.472 8 G N -0.381 108.431 108.800 0.020 0.000 2.141 8 G HA2 0.057 4.022 3.960 0.008 0.000 0.231 8 G HA3 0.057 4.022 3.960 0.008 0.000 0.231 8 G C 0.750 175.629 174.900 -0.035 0.000 0.984 8 G CA 0.252 45.352 45.100 -0.001 0.000 0.660 8 G HN 1.534 nan 8.290 nan 0.000 0.525 9 G N -0.903 107.878 108.800 -0.030 0.000 2.616 9 G HA2 0.831 4.796 3.960 0.008 0.000 0.268 9 G HA3 0.831 4.796 3.960 0.008 0.000 0.268 9 G C 0.718 175.597 174.900 -0.034 0.000 1.213 9 G CA 0.941 46.014 45.100 -0.046 0.000 0.926 9 G HN 1.793 nan 8.290 nan 0.000 0.523 10 G N -1.594 107.188 108.800 -0.030 0.000 2.334 10 G HA2 0.369 4.333 3.960 0.008 0.000 0.249 10 G HA3 0.369 4.333 3.960 0.008 0.000 0.249 10 G C -1.615 173.280 174.900 -0.009 0.000 1.327 10 G CA -0.553 44.532 45.100 -0.025 0.000 0.979 10 G HN 1.051 nan 8.290 nan 0.000 0.471 11 L N 1.300 122.529 121.223 0.010 0.000 2.319 11 L HA 0.681 5.025 4.340 0.008 0.000 0.280 11 L C 0.556 177.454 176.870 0.046 0.000 1.099 11 L CA -0.658 54.214 54.840 0.053 0.000 0.828 11 L CB 0.808 42.930 42.059 0.105 0.000 1.150 11 L HN 1.187 nan 8.230 nan 0.000 0.442 12 V N 2.392 122.337 119.914 0.051 0.000 2.876 12 V HA 0.599 4.724 4.120 0.008 0.000 0.312 12 V C -0.516 175.606 176.094 0.046 0.000 1.085 12 V CA -1.033 61.286 62.300 0.031 0.000 0.945 12 V CB 1.716 33.539 31.823 -0.000 0.000 1.017 12 V HN 0.724 nan 8.190 nan 0.000 0.428 13 Q N 2.295 122.114 119.800 0.030 0.000 2.261 13 Q HA 0.413 4.757 4.340 0.008 0.000 0.252 13 Q C -2.535 173.473 176.000 0.013 0.000 0.915 13 Q CA -1.747 54.072 55.803 0.027 0.000 0.915 13 Q CB 1.149 29.897 28.738 0.016 0.000 1.204 13 Q HN 0.532 nan 8.270 nan 0.000 0.421 14 P HA -0.117 nan 4.420 nan 0.000 0.264 14 P C 0.670 177.964 177.300 -0.010 0.000 1.179 14 P CA 1.229 64.331 63.100 0.003 0.000 0.763 14 P CB 0.278 31.981 31.700 0.005 0.000 0.806 15 G N 1.456 110.244 108.800 -0.021 0.000 2.184 15 G HA2 -0.197 3.768 3.960 0.008 0.000 0.264 15 G HA3 -0.197 3.768 3.960 0.008 0.000 0.264 15 G C 0.703 175.582 174.900 -0.034 0.000 0.975 15 G CA 0.100 45.181 45.100 -0.030 0.000 0.642 15 G HN 0.885 nan 8.290 nan 0.000 0.536 16 G N -0.441 108.341 108.800 -0.029 0.000 2.504 16 G HA2 0.773 4.738 3.960 0.008 0.000 0.257 16 G HA3 0.773 4.738 3.960 0.008 0.000 0.257 16 G C 0.271 175.142 174.900 -0.049 0.000 1.451 16 G CA 0.904 45.984 45.100 -0.033 0.000 1.059 16 G HN 1.907 nan 8.290 nan 0.000 0.550 17 S N -1.435 114.235 115.700 -0.051 0.000 2.543 17 S HA 0.625 5.099 4.470 0.008 0.000 0.274 17 S C -0.898 173.661 174.600 -0.067 0.000 1.149 17 S CA -0.703 57.456 58.200 -0.068 0.000 0.866 17 S CB 1.216 64.375 63.200 -0.069 0.000 1.111 17 S HN 1.445 nan 8.310 nan 0.000 0.457 18 L N -0.858 120.311 121.223 -0.089 0.000 2.409 18 L HA 0.802 5.147 4.340 0.008 0.000 0.255 18 L C -1.167 175.641 176.870 -0.104 0.000 1.027 18 L CA -1.068 53.718 54.840 -0.090 0.000 0.834 18 L CB 2.173 44.172 42.059 -0.101 0.000 1.426 18 L HN 0.828 nan 8.230 nan 0.000 0.411 19 K N 2.306 122.663 120.400 -0.072 0.000 2.478 19 K HA 0.564 4.888 4.320 0.008 0.000 0.236 19 K C -1.159 175.429 176.600 -0.020 0.000 1.021 19 K CA -0.530 55.736 56.287 -0.035 0.000 1.010 19 K CB 0.842 33.348 32.500 0.011 0.000 1.331 19 K HN 0.644 nan 8.250 nan 0.000 0.470 20 L N 2.293 123.442 121.223 -0.123 0.000 2.426 20 L HA 0.274 4.618 4.340 0.008 0.000 0.271 20 L C -0.041 176.887 176.870 0.097 0.000 1.169 20 L CA -0.262 54.521 54.840 -0.095 0.000 0.836 20 L CB 1.282 43.139 42.059 -0.337 0.000 1.112 20 L HN 0.549 nan 8.230 nan 0.000 0.465 21 S N 0.705 116.504 115.700 0.165 0.000 2.542 21 S HA 0.434 4.908 4.470 0.008 0.000 0.293 21 S C -0.976 173.712 174.600 0.148 0.000 1.089 21 S CA -0.697 57.565 58.200 0.103 0.000 0.961 21 S CB 1.995 65.195 63.200 0.001 0.000 1.062 21 S HN 0.684 nan 8.310 nan 0.000 0.483 22 c N 3.063 121.674 118.600 0.019 0.000 2.301 22 c HA 0.794 5.369 4.570 0.008 0.000 0.323 22 c C 0.374 174.359 174.090 -0.175 0.000 1.265 22 c CA -0.419 55.877 56.329 -0.054 0.000 1.503 22 c CB -1.144 41.243 42.510 -0.205 0.000 2.195 22 c HN 0.983 nan 8.230 nan 0.000 0.477 23 A N 4.953 127.702 122.820 -0.119 0.000 2.276 23 A HA 0.739 5.064 4.320 0.008 0.000 0.300 23 A C 0.205 177.716 177.584 -0.123 0.000 1.235 23 A CA -0.016 51.929 52.037 -0.153 0.000 0.867 23 A CB 0.401 19.347 19.000 -0.091 0.000 1.137 23 A HN 1.539 nan 8.150 nan 0.000 0.527 24 A N 2.661 125.349 122.820 -0.220 0.000 2.317 24 A HA 0.833 5.157 4.320 0.008 0.000 0.327 24 A C 0.218 177.733 177.584 -0.114 0.000 1.178 24 A CA 0.139 52.117 52.037 -0.100 0.000 0.817 24 A CB 0.741 19.639 19.000 -0.170 0.000 1.189 24 A HN 2.098 nan 8.150 nan 0.000 0.489 25 S N 0.377 116.110 115.700 0.055 0.000 2.570 25 S HA 0.697 5.172 4.470 0.008 0.000 0.270 25 S C 0.258 174.975 174.600 0.196 0.000 1.149 25 S CA 0.217 58.431 58.200 0.024 0.000 0.837 25 S CB 1.089 64.298 63.200 0.015 0.000 1.124 25 S HN 2.638 nan 8.310 nan 0.000 0.465 26 G N 0.553 109.433 108.800 0.132 0.000 2.132 26 G HA2 0.077 4.041 3.960 0.008 0.000 0.228 26 G HA3 0.077 4.041 3.960 0.008 0.000 0.228 26 G C -0.241 174.872 174.900 0.355 0.000 1.000 26 G CA 0.544 45.764 45.100 0.200 0.000 0.693 26 G HN 2.162 nan 8.290 nan 0.000 0.515 27 F N -2.584 117.385 119.950 0.031 0.000 2.829 27 F HA 0.606 5.137 4.527 0.007 0.000 0.319 27 F C -1.091 174.783 175.800 0.124 0.000 1.153 27 F CA -1.822 56.215 58.000 0.063 0.000 0.912 27 F CB 0.469 39.477 39.000 0.013 0.000 1.292 27 F HN -0.001 nan 8.300 nan 0.000 0.447 28 D N 1.532 122.012 120.400 0.133 0.000 2.342 28 D HA 0.046 4.691 4.640 0.008 0.000 0.260 28 D C 0.404 176.695 176.300 -0.014 0.000 1.278 28 D CA 0.205 54.223 54.000 0.031 0.000 0.910 28 D CB 0.207 41.074 40.800 0.112 0.000 1.079 28 D HN 0.647 nan 8.370 nan 0.000 0.496 29 Y N 3.209 123.281 120.300 -0.381 0.000 2.509 29 Y HA -0.023 4.531 4.550 0.007 0.000 0.293 29 Y C 0.792 176.691 175.900 -0.001 0.000 1.133 29 Y CA 0.383 58.267 58.100 -0.359 0.000 1.283 29 Y CB 0.238 38.430 38.460 -0.445 0.000 1.001 29 Y HN 0.219 nan 8.280 nan 0.000 0.555 30 S N 0.060 115.733 115.700 -0.044 0.000 2.596 30 S HA 0.214 4.689 4.470 0.008 0.000 0.262 30 S C 0.693 175.294 174.600 0.002 0.000 1.218 30 S CA -0.141 58.016 58.200 -0.072 0.000 0.998 30 S CB 0.617 63.809 63.200 -0.015 0.000 1.060 30 S HN 0.379 nan 8.310 nan 0.000 0.552 31 R N -1.569 118.919 120.500 -0.020 0.000 3.594 31 R HA -0.188 4.156 4.340 0.008 0.000 0.317 31 R C -0.925 175.343 176.300 -0.054 0.000 0.681 31 R CA 1.791 57.862 56.100 -0.048 0.000 1.656 31 R CB -1.601 28.644 30.300 -0.092 0.000 1.720 31 R HN 0.690 nan 8.270 nan 0.000 0.480 32 Y N -0.629 119.729 120.300 0.096 0.000 2.360 32 Y HA 0.324 4.879 4.550 0.007 0.000 0.337 32 Y C 0.346 176.327 175.900 0.135 0.000 1.039 32 Y CA -1.013 57.219 58.100 0.221 0.000 1.109 32 Y CB 0.844 39.439 38.460 0.225 0.000 1.201 32 Y HN -0.070 nan 8.280 nan 0.000 0.458 33 W N 4.443 125.884 121.300 0.235 0.000 2.210 33 W HA 0.290 4.955 4.660 0.008 0.000 0.330 33 W C -0.445 176.123 176.519 0.081 0.000 1.334 33 W CA -0.425 56.971 57.345 0.086 0.000 1.227 33 W CB 0.228 29.688 29.460 0.000 0.000 1.178 33 W HN 0.175 nan 8.180 nan 0.000 0.560 34 M N 2.368 122.076 119.600 0.179 0.000 2.537 34 M HA 0.487 4.971 4.480 0.008 0.000 0.324 34 M C -0.156 176.194 176.300 0.084 0.000 1.187 34 M CA -0.932 54.419 55.300 0.085 0.000 0.993 34 M CB 1.636 34.247 32.600 0.019 0.000 1.666 34 M HN 0.342 nan 8.290 nan 0.000 0.461 35 S N 0.191 115.879 115.700 -0.021 0.000 2.607 35 S HA 0.764 5.238 4.470 0.008 0.000 0.273 35 S C -2.343 172.156 174.600 -0.169 0.000 1.148 35 S CA -0.578 57.663 58.200 0.067 0.000 0.833 35 S CB 1.189 64.621 63.200 0.387 0.000 1.130 35 S HN 0.590 nan 8.310 nan 0.000 0.470 36 W N 1.780 123.118 121.300 0.064 0.000 2.600 36 W HA 0.698 5.361 4.660 0.006 0.000 0.325 36 W C -1.023 175.477 176.519 -0.032 0.000 1.034 36 W CA -0.552 56.808 57.345 0.025 0.000 1.226 36 W CB 1.769 31.224 29.460 -0.009 0.000 1.379 36 W HN 0.398 nan 8.180 nan 0.000 0.466 37 V N 4.137 124.216 119.914 0.275 0.000 2.735 37 V HA 0.609 4.734 4.120 0.008 0.000 0.310 37 V C -0.239 176.002 176.094 0.245 0.000 1.061 37 V CA -1.310 61.095 62.300 0.174 0.000 0.913 37 V CB 1.908 33.751 31.823 0.032 0.000 1.005 37 V HN 0.581 nan 8.190 nan 0.000 0.428 38 R N 3.103 123.636 120.500 0.057 0.000 2.803 38 R HA 0.753 5.097 4.340 0.008 0.000 0.276 38 R C -1.041 175.247 176.300 -0.020 0.000 0.978 38 R CA -0.857 55.157 56.100 -0.142 0.000 0.939 38 R CB 2.292 32.176 30.300 -0.693 0.000 1.179 38 R HN 0.666 nan 8.270 nan 0.000 0.472 39 Q N 2.030 121.810 119.800 -0.033 0.000 2.357 39 Q HA 0.433 4.778 4.340 0.008 0.000 0.266 39 Q C -0.997 174.981 176.000 -0.037 0.000 1.021 39 Q CA -0.587 55.236 55.803 0.033 0.000 0.784 39 Q CB 1.989 30.818 28.738 0.153 0.000 1.243 39 Q HN 0.817 nan 8.270 nan 0.000 0.465 40 A N 4.981 127.789 122.820 -0.021 0.000 2.425 40 A HA 0.421 4.746 4.320 0.008 0.000 0.242 40 A C -2.292 175.302 177.584 0.017 0.000 1.077 40 A CA -1.052 50.982 52.037 -0.004 0.000 0.781 40 A CB -0.176 18.834 19.000 0.016 0.000 1.020 40 A HN 0.553 nan 8.150 nan 0.000 0.494 41 P HA 0.245 nan 4.420 nan 0.000 0.264 41 P C 1.046 178.368 177.300 0.037 0.000 1.193 41 P CA 1.695 64.816 63.100 0.034 0.000 0.763 41 P CB 0.595 32.324 31.700 0.050 0.000 0.810 42 G N 2.157 110.978 108.800 0.034 0.000 2.257 42 G HA2 -0.300 3.664 3.960 0.008 0.000 0.267 42 G HA3 -0.300 3.664 3.960 0.008 0.000 0.267 42 G C 0.341 175.259 174.900 0.030 0.000 0.984 42 G CA 0.483 45.603 45.100 0.033 0.000 0.626 42 G HN 0.538 nan 8.290 nan 0.000 0.540 43 K N -0.084 120.334 120.400 0.031 0.000 2.502 43 K HA 0.633 4.957 4.320 0.008 0.000 0.252 43 K C 1.177 177.797 176.600 0.032 0.000 1.043 43 K CA -0.407 55.898 56.287 0.031 0.000 0.999 43 K CB 0.688 33.208 32.500 0.033 0.000 1.343 43 K HN 0.243 nan 8.250 nan 0.000 0.513 44 G N 0.088 108.909 108.800 0.035 0.000 2.532 44 G HA2 0.432 4.397 3.960 0.008 0.000 0.291 44 G HA3 0.432 4.397 3.960 0.008 0.000 0.291 44 G C -0.673 174.258 174.900 0.052 0.000 1.349 44 G CA -0.814 44.308 45.100 0.036 0.000 1.038 44 G HN 0.285 nan 8.290 nan 0.000 0.518 45 L N 0.305 121.562 121.223 0.057 0.000 2.334 45 L HA 0.475 4.819 4.340 0.008 0.000 0.277 45 L C 0.016 176.942 176.870 0.094 0.000 1.075 45 L CA -0.490 54.401 54.840 0.086 0.000 0.804 45 L CB 1.250 43.357 42.059 0.079 0.000 1.174 45 L HN 0.196 nan 8.230 nan 0.000 0.438 46 K N 2.290 122.753 120.400 0.103 0.000 2.482 46 K HA 0.193 4.518 4.320 0.008 0.000 0.251 46 K C -1.446 175.249 176.600 0.158 0.000 0.936 46 K CA -0.615 55.748 56.287 0.127 0.000 0.791 46 K CB 2.475 35.029 32.500 0.091 0.000 1.213 46 K HN 0.459 nan 8.250 nan 0.000 0.428 47 W N 5.228 126.549 121.300 0.036 0.000 2.266 47 W HA 0.123 4.787 4.660 0.006 0.000 0.317 47 W C 0.379 176.926 176.519 0.048 0.000 1.310 47 W CA -0.300 57.084 57.345 0.065 0.000 1.207 47 W CB 0.423 29.976 29.460 0.155 0.000 1.199 47 W HN 0.535 nan 8.180 nan 0.000 0.544 48 I N 4.334 124.546 120.570 -0.596 0.000 2.729 48 I HA 0.377 4.551 4.170 0.008 0.000 0.256 48 I C 1.257 176.668 176.117 -1.176 0.000 1.115 48 I CA 1.122 61.965 61.300 -0.763 0.000 1.446 48 I CB -1.231 36.407 38.000 -0.603 0.000 1.176 48 I HN 0.574 nan 8.210 nan 0.000 0.446 49 G N 1.177 109.089 108.800 -1.479 0.000 2.322 49 G HA2 0.386 4.350 3.960 0.008 0.000 0.295 49 G HA3 0.386 4.350 3.960 0.008 0.000 0.295 49 G C -1.588 173.149 174.900 -0.272 0.000 1.369 49 G CA -0.540 43.816 45.100 -1.240 0.000 0.821 49 G HN 0.228 nan 8.290 nan 0.000 0.536 50 E N -1.214 119.033 120.200 0.078 0.000 2.429 50 E HA 0.785 5.140 4.350 0.008 0.000 0.276 50 E C -1.580 175.101 176.600 0.135 0.000 0.953 50 E CA -1.109 55.465 56.400 0.290 0.000 0.787 50 E CB 3.028 33.052 29.700 0.539 0.000 1.307 50 E HN 0.673 nan 8.360 nan 0.000 0.458 51 I N 2.495 123.132 120.570 0.113 0.000 2.607 51 I HA 0.235 4.410 4.170 0.008 0.000 0.290 51 I C -1.187 174.720 176.117 -0.350 0.000 1.129 51 I CA -0.873 60.377 61.300 -0.084 0.000 1.042 51 I CB 1.810 39.793 38.000 -0.028 0.000 1.242 51 I HN 0.794 nan 8.210 nan 0.000 0.421 52 N N 7.655 125.833 118.700 -0.869 0.000 2.317 52 N HA 0.359 5.104 4.740 0.008 0.000 0.245 52 N C -2.433 172.650 175.510 -0.713 0.000 1.294 52 N CA -1.278 50.862 53.050 -1.516 0.000 0.924 52 N CB -0.102 37.189 38.487 -1.994 0.000 1.186 52 N HN 0.242 nan 8.380 nan 0.000 0.495 53 P HA -0.049 nan 4.420 nan 0.000 0.222 53 P C 0.760 177.935 177.300 -0.209 0.000 1.153 53 P CA 0.896 63.808 63.100 -0.312 0.000 0.798 53 P CB 0.068 31.638 31.700 -0.217 0.000 0.796 54 V N -4.762 115.019 119.914 -0.222 0.000 3.331 54 V HA 0.251 4.375 4.120 0.008 0.000 0.332 54 V C 0.438 176.456 176.094 -0.126 0.000 1.341 54 V CA -0.032 62.188 62.300 -0.134 0.000 1.218 54 V CB -1.503 30.258 31.823 -0.104 0.000 1.152 54 V HN 0.049 nan 8.190 nan 0.000 0.445 55 S N 0.502 116.105 115.700 -0.161 0.000 3.350 55 S HA -0.266 4.208 4.470 0.008 0.000 0.341 55 S C 1.430 175.970 174.600 -0.100 0.000 1.176 55 S CA 1.473 59.606 58.200 -0.112 0.000 0.972 55 S CB -2.238 60.942 63.200 -0.033 0.000 0.953 55 S HN 1.431 nan 8.310 nan 0.000 0.565 56 S N -1.291 114.326 115.700 -0.138 0.000 2.524 56 S HA 0.256 4.731 4.470 0.008 0.000 0.216 56 S C 0.526 175.074 174.600 -0.087 0.000 0.987 56 S CA 0.317 58.462 58.200 -0.090 0.000 0.909 56 S CB 0.414 63.567 63.200 -0.079 0.000 0.781 56 S HN 0.423 nan 8.310 nan 0.000 0.521 57 T N 2.279 116.739 114.554 -0.157 0.000 2.841 57 T HA 0.687 5.041 4.350 0.008 0.000 0.283 57 T C -0.958 173.676 174.700 -0.110 0.000 1.000 57 T CA -0.526 61.516 62.100 -0.095 0.000 0.977 57 T CB 1.381 70.224 68.868 -0.042 0.000 0.979 57 T HN 0.250 nan 8.240 nan 0.000 0.446 58 I N 3.833 124.376 120.570 -0.045 0.000 2.563 58 I HA 0.296 4.471 4.170 0.008 0.000 0.281 58 I C -0.855 175.149 176.117 -0.189 0.000 1.110 58 I CA -0.905 60.317 61.300 -0.129 0.000 1.073 58 I CB 1.471 39.402 38.000 -0.115 0.000 1.215 58 I HN 0.433 nan 8.210 nan 0.000 0.460 59 N N 5.235 123.863 118.700 -0.120 0.000 2.456 59 N HA 0.579 5.324 4.740 0.008 0.000 0.296 59 N C -1.154 174.181 175.510 -0.293 0.000 1.102 59 N CA -0.278 52.770 53.050 -0.002 0.000 0.924 59 N CB 1.825 40.494 38.487 0.303 0.000 1.186 59 N HN 0.331 nan 8.380 nan 0.000 0.492 60 Y N -1.017 119.356 120.300 0.122 0.000 2.630 60 Y HA 0.332 4.884 4.550 0.004 0.000 0.337 60 Y C 1.122 177.039 175.900 0.029 0.000 1.051 60 Y CA -0.904 57.123 58.100 -0.121 0.000 1.121 60 Y CB 1.133 39.604 38.460 0.018 0.000 1.299 60 Y HN 0.291 nan 8.280 nan 0.000 0.498 61 T N 2.163 116.753 114.554 0.060 0.000 2.860 61 T HA 0.246 4.601 4.350 0.008 0.000 0.299 61 T C -2.569 172.304 174.700 0.288 0.000 1.045 61 T CA -1.528 60.756 62.100 0.307 0.000 1.071 61 T CB 0.178 69.174 68.868 0.213 0.000 0.985 61 T HN 0.248 nan 8.240 nan 0.000 0.537 62 P HA 0.156 nan 4.420 nan 0.000 0.256 62 P C -0.810 176.600 177.300 0.183 0.000 1.173 62 P CA 0.351 63.570 63.100 0.198 0.000 0.768 62 P CB 0.077 31.875 31.700 0.164 0.000 0.758 63 S N 2.423 118.216 115.700 0.155 0.000 2.660 63 S HA 0.440 4.915 4.470 0.008 0.000 0.264 63 S C -1.199 173.423 174.600 0.036 0.000 1.131 63 S CA -1.041 57.229 58.200 0.116 0.000 0.846 63 S CB 0.192 63.524 63.200 0.219 0.000 1.151 63 S HN 0.096 nan 8.310 nan 0.000 0.486 64 L N 1.866 123.065 121.223 -0.040 0.000 2.375 64 L HA 0.527 4.871 4.340 0.008 0.000 0.271 64 L C 1.425 178.230 176.870 -0.109 0.000 1.107 64 L CA -1.047 53.752 54.840 -0.069 0.000 0.806 64 L CB 0.256 42.263 42.059 -0.087 0.000 1.146 64 L HN 0.840 nan 8.230 nan 0.000 0.447 65 K N 0.831 121.184 120.400 -0.078 0.000 1.984 65 K HA -0.264 4.061 4.320 0.008 0.000 0.232 65 K C 0.778 177.297 176.600 -0.135 0.000 1.016 65 K CA 2.333 58.572 56.287 -0.079 0.000 1.010 65 K CB -0.262 32.206 32.500 -0.053 0.000 0.739 65 K HN 0.598 nan 8.250 nan 0.000 0.450 66 D N -0.745 119.571 120.400 -0.141 0.000 2.427 66 D HA 0.052 4.697 4.640 0.008 0.000 0.224 66 D C 0.980 177.144 176.300 -0.227 0.000 1.157 66 D CA 0.030 53.932 54.000 -0.164 0.000 0.828 66 D CB 0.369 41.104 40.800 -0.108 0.000 0.974 66 D HN 0.078 nan 8.370 nan 0.000 0.498 67 K N 0.082 120.299 120.400 -0.304 0.000 1.987 67 K HA -0.104 4.221 4.320 0.008 0.000 0.216 67 K C -0.113 176.128 176.600 -0.598 0.000 1.051 67 K CA 1.234 57.227 56.287 -0.491 0.000 0.942 67 K CB -0.180 31.933 32.500 -0.644 0.000 0.722 67 K HN 0.048 nan 8.250 nan 0.000 0.444 68 F N 0.035 119.823 119.950 -0.269 0.000 2.450 68 F HA 0.470 5.000 4.527 0.006 0.000 0.332 68 F C -0.123 175.484 175.800 -0.321 0.000 1.093 68 F CA -1.065 56.782 58.000 -0.254 0.000 1.003 68 F CB 1.444 40.327 39.000 -0.195 0.000 1.151 68 F HN -0.190 nan 8.300 nan 0.000 0.474 69 I N 4.742 125.383 120.570 0.119 0.000 2.521 69 I HA 0.301 4.476 4.170 0.008 0.000 0.277 69 I C -0.757 175.540 176.117 0.301 0.000 1.054 69 I CA -0.268 61.139 61.300 0.179 0.000 1.117 69 I CB 1.106 39.151 38.000 0.075 0.000 1.217 69 I HN 0.462 nan 8.210 nan 0.000 0.469 70 I N 5.330 126.205 120.570 0.508 0.000 2.395 70 I HA 0.295 4.470 4.170 0.008 0.000 0.289 70 I C 0.531 176.816 176.117 0.280 0.000 1.023 70 I CA 0.252 61.769 61.300 0.361 0.000 1.350 70 I CB 1.339 39.509 38.000 0.283 0.000 1.409 70 I HN 0.610 nan 8.210 nan 0.000 0.507 71 S N 6.544 122.428 115.700 0.306 0.000 2.638 71 S HA 0.875 5.350 4.470 0.008 0.000 0.274 71 S C -0.804 173.999 174.600 0.339 0.000 1.157 71 S CA -1.047 57.304 58.200 0.252 0.000 0.826 71 S CB 2.654 65.967 63.200 0.190 0.000 1.139 71 S HN 0.778 nan 8.310 nan 0.000 0.474 72 R N -0.284 120.383 120.500 0.279 0.000 2.764 72 R HA 0.797 5.142 4.340 0.008 0.000 0.270 72 R C -2.214 174.258 176.300 0.286 0.000 1.014 72 R CA -0.751 55.545 56.100 0.327 0.000 0.904 72 R CB 1.249 31.708 30.300 0.265 0.000 1.236 72 R HN 0.565 nan 8.270 nan 0.000 0.466 73 D N 0.231 120.815 120.400 0.306 0.000 2.330 73 D HA 0.267 4.911 4.640 0.008 0.000 0.249 73 D C -0.525 175.883 176.300 0.180 0.000 1.306 73 D CA -0.558 53.577 54.000 0.226 0.000 0.956 73 D CB 0.855 41.820 40.800 0.276 0.000 1.261 73 D HN 0.583 nan 8.370 nan 0.000 0.544 74 N N 1.831 120.648 118.700 0.194 0.000 2.443 74 N HA -0.085 4.660 4.740 0.008 0.000 0.184 74 N C 1.660 177.232 175.510 0.103 0.000 1.037 74 N CA 0.876 54.058 53.050 0.220 0.000 0.896 74 N CB 0.082 38.672 38.487 0.172 0.000 0.959 74 N HN 0.533 nan 8.380 nan 0.000 0.442 75 A N 1.155 124.016 122.820 0.069 0.000 1.902 75 A HA -0.112 4.213 4.320 0.008 0.000 0.217 75 A C 1.942 179.531 177.584 0.008 0.000 1.181 75 A CA 1.360 53.419 52.037 0.036 0.000 0.623 75 A CB -0.158 18.864 19.000 0.037 0.000 0.818 75 A HN 0.230 nan 8.150 nan 0.000 0.443 76 K N -1.000 119.401 120.400 0.001 0.000 2.358 76 K HA 0.120 4.444 4.320 0.008 0.000 0.197 76 K C -0.699 175.802 176.600 -0.166 0.000 1.025 76 K CA 0.279 56.541 56.287 -0.043 0.000 1.104 76 K CB 0.384 32.894 32.500 0.017 0.000 0.855 76 K HN 0.266 nan 8.250 nan 0.000 0.531 77 D N 1.577 121.828 120.400 -0.248 0.000 2.746 77 D HA -0.123 4.522 4.640 0.008 0.000 0.241 77 D C -1.255 174.509 176.300 -0.893 0.000 1.140 77 D CA 1.209 54.834 54.000 -0.626 0.000 0.707 77 D CB -0.923 39.636 40.800 -0.402 0.000 1.034 77 D HN 0.105 nan 8.370 nan 0.000 0.423 78 T N 0.298 114.355 114.554 -0.828 0.000 3.105 78 T HA 0.502 4.857 4.350 0.008 0.000 0.321 78 T C -0.796 173.669 174.700 -0.391 0.000 1.135 78 T CA -0.703 61.043 62.100 -0.590 0.000 1.053 78 T CB 1.886 70.487 68.868 -0.444 0.000 1.133 78 T HN 0.121 nan 8.240 nan 0.000 0.463 79 L N 3.552 124.588 121.223 -0.312 0.000 2.322 79 L HA 0.741 5.086 4.340 0.008 0.000 0.279 79 L C -1.636 175.192 176.870 -0.070 0.000 1.036 79 L CA -0.433 54.393 54.840 -0.024 0.000 0.807 79 L CB 0.556 42.616 42.059 0.002 0.000 1.226 79 L HN 0.644 nan 8.230 nan 0.000 0.433 80 Y N 4.560 125.103 120.300 0.406 0.000 2.549 80 Y HA 0.731 5.286 4.550 0.008 0.000 0.339 80 Y C -0.762 175.365 175.900 0.377 0.000 1.053 80 Y CA -0.879 57.443 58.100 0.370 0.000 1.105 80 Y CB 1.944 40.510 38.460 0.176 0.000 1.258 80 Y HN 0.520 nan 8.280 nan 0.000 0.478 81 L N 2.100 123.410 121.223 0.143 0.000 2.470 81 L HA 0.490 4.835 4.340 0.008 0.000 0.268 81 L C -1.518 175.253 176.870 -0.165 0.000 0.964 81 L CA -0.660 54.017 54.840 -0.271 0.000 0.839 81 L CB 2.103 43.388 42.059 -1.290 0.000 1.276 81 L HN 0.679 nan 8.230 nan 0.000 0.403 82 Q N 5.579 125.345 119.800 -0.057 0.000 2.333 82 Q HA 0.660 5.004 4.340 0.008 0.000 0.265 82 Q C -1.148 174.818 176.000 -0.056 0.000 0.989 82 Q CA -0.457 55.311 55.803 -0.059 0.000 0.842 82 Q CB 2.450 31.174 28.738 -0.024 0.000 1.262 82 Q HN 0.600 nan 8.270 nan 0.000 0.451 83 I N 0.823 121.329 120.570 -0.106 0.000 2.412 83 I HA 0.469 4.644 4.170 0.008 0.000 0.296 83 I C -0.081 175.949 176.117 -0.145 0.000 0.987 83 I CA -0.606 60.620 61.300 -0.123 0.000 1.180 83 I CB 1.900 39.831 38.000 -0.113 0.000 1.340 83 I HN 0.432 nan 8.210 nan 0.000 0.455 84 S N 3.723 119.306 115.700 -0.194 0.000 2.638 84 S HA 0.390 4.865 4.470 0.008 0.000 0.302 84 S C -0.379 174.129 174.600 -0.153 0.000 1.096 84 S CA -0.795 57.312 58.200 -0.154 0.000 0.953 84 S CB 1.467 64.575 63.200 -0.153 0.000 1.107 84 S HN 0.517 nan 8.310 nan 0.000 0.503 85 K N 0.611 120.946 120.400 -0.109 0.000 3.356 85 K HA -0.124 4.201 4.320 0.008 0.000 0.270 85 K C -0.577 175.969 176.600 -0.089 0.000 0.901 85 K CA 0.162 56.396 56.287 -0.090 0.000 0.688 85 K CB -2.609 29.835 32.500 -0.093 0.000 1.460 85 K HN 0.463 nan 8.250 nan 0.000 0.458 86 V N 1.956 121.825 119.914 -0.075 0.000 2.458 86 V HA -0.065 4.060 4.120 0.008 0.000 0.287 86 V C 1.630 177.709 176.094 -0.025 0.000 1.009 86 V CA 0.305 62.573 62.300 -0.053 0.000 1.091 86 V CB -0.083 31.719 31.823 -0.035 0.000 0.960 86 V HN 0.477 nan 8.190 nan 0.000 0.476 87 R N 3.792 124.282 120.500 -0.017 0.000 2.603 87 R HA 0.482 4.826 4.340 0.008 0.000 0.225 87 R C 1.568 177.886 176.300 0.030 0.000 1.300 87 R CA -0.030 56.071 56.100 0.003 0.000 1.075 87 R CB 0.406 30.704 30.300 -0.003 0.000 1.663 87 R HN 0.513 nan 8.270 nan 0.000 0.546 88 S N -0.586 115.136 115.700 0.037 0.000 2.436 88 S HA -0.077 4.397 4.470 0.008 0.000 0.228 88 S C 1.224 175.865 174.600 0.067 0.000 1.014 88 S CA 0.855 59.088 58.200 0.055 0.000 0.950 88 S CB -0.164 63.065 63.200 0.049 0.000 0.784 88 S HN 0.677 nan 8.310 nan 0.000 0.504 89 E N 1.669 121.906 120.200 0.061 0.000 2.333 89 E HA -0.048 4.306 4.350 0.008 0.000 0.198 89 E C 0.979 177.638 176.600 0.099 0.000 1.007 89 E CA 1.059 57.501 56.400 0.070 0.000 0.845 89 E CB -0.258 29.480 29.700 0.063 0.000 0.766 89 E HN 0.583 nan 8.360 nan 0.000 0.507 90 D N -0.232 120.239 120.400 0.118 0.000 2.349 90 D HA -0.019 4.626 4.640 0.008 0.000 0.224 90 D C -0.160 176.280 176.300 0.233 0.000 1.029 90 D CA 0.458 54.578 54.000 0.200 0.000 0.879 90 D CB 0.006 40.905 40.800 0.165 0.000 0.906 90 D HN 0.002 nan 8.370 nan 0.000 0.528 91 T N 1.337 115.982 114.554 0.152 0.000 2.752 91 T HA 0.549 4.903 4.350 0.008 0.000 0.295 91 T C 0.165 174.935 174.700 0.116 0.000 0.923 91 T CA -0.156 62.032 62.100 0.147 0.000 1.112 91 T CB 0.945 69.881 68.868 0.113 0.000 0.884 91 T HN 0.122 nan 8.240 nan 0.000 0.525 92 A N 3.258 126.165 122.820 0.144 0.000 2.515 92 A HA 0.622 4.947 4.320 0.008 0.000 0.292 92 A C -1.873 175.721 177.584 0.016 0.000 1.065 92 A CA -0.887 51.150 52.037 0.000 0.000 0.641 92 A CB 0.665 19.544 19.000 -0.202 0.000 1.306 92 A HN 0.615 nan 8.150 nan 0.000 0.441 93 L N 1.078 122.235 121.223 -0.109 0.000 2.278 93 L HA 0.602 4.946 4.340 0.008 0.000 0.287 93 L C -1.391 175.308 176.870 -0.285 0.000 1.072 93 L CA -0.006 54.738 54.840 -0.160 0.000 0.819 93 L CB -0.345 41.562 42.059 -0.254 0.000 1.176 93 L HN 0.500 nan 8.230 nan 0.000 0.435 94 Y N 5.222 125.438 120.300 -0.140 0.000 2.353 94 Y HA 0.396 4.951 4.550 0.007 0.000 0.340 94 Y C -0.698 175.273 175.900 0.120 0.000 0.972 94 Y CA -0.172 57.946 58.100 0.030 0.000 1.157 94 Y CB 0.826 39.310 38.460 0.040 0.000 1.157 94 Y HN 0.449 nan 8.280 nan 0.000 0.495 95 Y N 1.962 122.521 120.300 0.433 0.000 2.361 95 Y HA 0.408 4.962 4.550 0.007 0.000 0.332 95 Y C 0.060 176.104 175.900 0.241 0.000 1.101 95 Y CA -1.250 57.063 58.100 0.355 0.000 1.137 95 Y CB 1.359 40.057 38.460 0.396 0.000 1.207 95 Y HN 0.574 nan 8.280 nan 0.000 0.463 96 c N 3.734 122.444 118.600 0.182 0.000 2.295 96 c HA 0.936 5.511 4.570 0.008 0.000 0.331 96 c C -0.237 173.723 174.090 -0.216 0.000 1.280 96 c CA -0.350 55.781 56.329 -0.331 0.000 1.746 96 c CB -1.406 40.830 42.510 -0.457 0.000 2.328 96 c HN 0.876 nan 8.230 nan 0.000 0.521 97 A N 6.371 129.007 122.820 -0.307 0.000 2.414 97 A HA 0.770 5.094 4.320 0.008 0.000 0.306 97 A C -0.617 176.873 177.584 -0.157 0.000 1.054 97 A CA -0.630 51.219 52.037 -0.313 0.000 0.724 97 A CB 0.992 19.662 19.000 -0.550 0.000 1.267 97 A HN 0.935 nan 8.150 nan 0.000 0.418 98 R N 2.733 123.140 120.500 -0.155 0.000 2.265 98 R HA 0.474 4.819 4.340 0.008 0.000 0.314 98 R C -1.183 175.131 176.300 0.022 0.000 1.053 98 R CA -0.264 55.769 56.100 -0.112 0.000 0.931 98 R CB 0.267 30.315 30.300 -0.419 0.000 1.024 98 R HN 0.745 nan 8.270 nan 0.000 0.457 99 L N 4.787 126.130 121.223 0.201 0.000 2.357 99 L HA 0.425 4.770 4.340 0.008 0.000 0.273 99 L C -0.565 176.577 176.870 0.453 0.000 1.080 99 L CA -0.381 54.615 54.840 0.260 0.000 0.803 99 L CB 0.885 43.106 42.059 0.271 0.000 1.174 99 L HN 0.652 nan 8.230 nan 0.000 0.443 100 Y N 1.702 121.924 120.300 -0.129 0.000 3.008 100 Y HA 0.519 5.074 4.550 0.007 0.000 0.306 100 Y C -1.268 173.809 175.900 -1.372 0.000 1.643 100 Y CA -1.109 56.614 58.100 -0.629 0.000 1.087 100 Y CB 1.539 39.731 38.460 -0.447 0.000 1.760 100 Y HN 0.451 nan 8.280 nan 0.000 0.438 101 Y N -1.571 117.622 120.300 -1.845 0.000 2.713 101 Y HA 0.722 5.276 4.550 0.008 0.000 0.335 101 Y C -0.249 175.225 175.900 -0.709 0.000 1.222 101 Y CA -0.640 56.564 58.100 -1.494 0.000 1.061 101 Y CB 0.906 38.322 38.460 -1.741 0.000 1.314 101 Y HN 0.639 nan 8.280 nan 0.000 0.453 102 G N -0.226 108.460 108.800 -0.189 0.000 2.487 102 G HA2 0.066 4.031 3.960 0.008 0.000 0.212 102 G HA3 0.066 4.031 3.960 0.008 0.000 0.212 102 G C 0.047 174.973 174.900 0.044 0.000 1.988 102 G CA -0.084 44.953 45.100 -0.104 0.000 0.724 102 G HN 0.590 nan 8.290 nan 0.000 0.755 103 Y N 1.308 121.632 120.300 0.041 0.000 2.421 103 Y HA 0.214 4.769 4.550 0.007 0.000 0.292 103 Y C 2.317 178.132 175.900 -0.141 0.000 1.136 103 Y CA 0.651 58.750 58.100 -0.002 0.000 1.255 103 Y CB -0.030 38.472 38.460 0.069 0.000 0.991 103 Y HN 0.527 nan 8.280 nan 0.000 0.552 104 G N -2.587 106.179 108.800 -0.057 0.000 2.273 104 G HA2 -0.202 3.762 3.960 0.008 0.000 0.162 104 G HA3 -0.202 3.762 3.960 0.008 0.000 0.162 104 G C -0.461 174.149 174.900 -0.484 0.000 1.006 104 G CA -0.700 44.135 45.100 -0.441 0.000 0.704 104 G HN 0.241 nan 8.290 nan 0.000 0.487 105 Y N 0.647 120.922 120.300 -0.042 0.000 2.504 105 Y HA 0.529 5.083 4.550 0.007 0.000 0.351 105 Y C 0.760 176.663 175.900 0.006 0.000 0.988 105 Y CA -1.145 56.970 58.100 0.026 0.000 1.239 105 Y CB 0.229 38.720 38.460 0.052 0.000 1.128 105 Y HN 0.206 nan 8.280 nan 0.000 0.525 106 W N 4.254 125.470 121.300 -0.139 0.000 2.112 106 W HA 0.241 4.908 4.660 0.011 0.000 0.349 106 W C -0.256 176.143 176.519 -0.200 0.000 1.289 106 W CA -0.202 56.963 57.345 -0.300 0.000 1.256 106 W CB 0.079 29.264 29.460 -0.459 0.000 1.148 106 W HN 0.463 nan 8.180 nan 0.000 0.590 107 Y N -1.118 119.197 120.300 0.025 0.000 2.677 107 Y HA 0.653 5.208 4.550 0.008 0.000 0.334 107 Y C -1.468 174.361 175.900 -0.119 0.000 1.154 107 Y CA -3.481 54.611 58.100 -0.014 0.000 1.070 107 Y CB 0.254 38.768 38.460 0.090 0.000 1.294 107 Y HN 0.206 nan 8.280 nan 0.000 0.475 108 F N 2.174 122.418 119.950 0.490 0.000 2.335 108 F HA 0.265 4.796 4.527 0.007 0.000 0.365 108 F C 1.058 177.059 175.800 0.335 0.000 1.122 108 F CA -0.298 57.831 58.000 0.215 0.000 1.151 108 F CB 0.717 39.693 39.000 -0.041 0.000 1.282 108 F HN 0.750 nan 8.300 nan 0.000 0.513 109 D N 2.148 122.792 120.400 0.407 0.000 2.077 109 D HA -0.068 4.577 4.640 0.008 0.000 0.196 109 D C -0.031 176.401 176.300 0.220 0.000 0.986 109 D CA 1.490 55.733 54.000 0.405 0.000 0.829 109 D CB 0.416 41.413 40.800 0.327 0.000 0.983 109 D HN 0.128 nan 8.370 nan 0.000 0.453 110 V N 0.098 120.055 119.914 0.072 0.000 2.760 110 V HA 0.390 4.515 4.120 0.008 0.000 0.309 110 V C -1.219 174.916 176.094 0.068 0.000 1.077 110 V CA -0.931 61.426 62.300 0.096 0.000 0.910 110 V CB 1.823 33.582 31.823 -0.107 0.000 1.008 110 V HN 0.129 nan 8.190 nan 0.000 0.424 111 W N 1.856 123.132 121.300 -0.040 0.000 2.578 111 W HA 0.774 5.440 4.660 0.009 0.000 0.346 111 W C 0.754 177.283 176.519 0.018 0.000 1.075 111 W CA -0.470 56.863 57.345 -0.020 0.000 1.233 111 W CB 1.270 30.659 29.460 -0.118 0.000 1.358 111 W HN 0.782 nan 8.180 nan 0.000 0.574 112 G N 0.278 109.255 108.800 0.294 0.000 2.563 112 G HA2 0.442 4.407 3.960 0.008 0.000 0.283 112 G HA3 0.442 4.407 3.960 0.008 0.000 0.283 112 G C 0.630 175.737 174.900 0.344 0.000 1.309 112 G CA -0.067 45.181 45.100 0.246 0.000 1.022 112 G HN 0.661 nan 8.290 nan 0.000 0.501 113 A N -1.691 121.280 122.820 0.251 0.000 1.975 113 A HA 0.543 4.868 4.320 0.008 0.000 0.215 113 A C 1.421 179.150 177.584 0.242 0.000 1.170 113 A CA 1.642 53.822 52.037 0.239 0.000 0.656 113 A CB -0.721 18.357 19.000 0.131 0.000 0.821 113 A HN 2.511 nan 8.150 nan 0.000 0.449 114 G N -1.991 106.911 108.800 0.170 0.000 2.576 114 G HA2 0.347 4.312 3.960 0.008 0.000 0.686 114 G HA3 0.347 4.312 3.960 0.008 0.000 0.686 114 G C -0.462 174.457 174.900 0.032 0.000 1.242 114 G CA -0.453 44.628 45.100 -0.032 0.000 0.819 114 G HN 1.116 nan 8.290 nan 0.000 0.655 115 T N -0.853 113.738 114.554 0.061 0.000 2.908 115 T HA 0.812 5.166 4.350 0.008 0.000 0.290 115 T C -0.009 174.726 174.700 0.059 0.000 1.034 115 T CA -0.369 61.761 62.100 0.051 0.000 1.010 115 T CB 2.122 71.025 68.868 0.058 0.000 1.068 115 T HN 0.930 nan 8.240 nan 0.000 0.481 116 T N 1.534 116.105 114.554 0.029 0.000 2.829 116 T HA 0.587 4.941 4.350 0.008 0.000 0.282 116 T C -0.319 174.412 174.700 0.052 0.000 0.990 116 T CA -0.646 61.482 62.100 0.047 0.000 1.028 116 T CB 1.288 70.155 68.868 -0.003 0.000 0.951 116 T HN 0.530 nan 8.240 nan 0.000 0.460 117 V N 3.461 123.444 119.914 0.115 0.000 2.448 117 V HA 0.494 4.619 4.120 0.008 0.000 0.295 117 V C -0.008 176.138 176.094 0.087 0.000 1.025 117 V CA -0.653 61.686 62.300 0.066 0.000 0.859 117 V CB 1.947 33.789 31.823 0.033 0.000 0.988 117 V HN 1.053 nan 8.190 nan 0.000 0.431 118 T N 4.377 118.961 114.554 0.049 0.000 2.786 118 T HA 0.525 4.880 4.350 0.008 0.000 0.283 118 T C -0.416 174.341 174.700 0.094 0.000 0.992 118 T CA -0.441 61.700 62.100 0.069 0.000 0.954 118 T CB 1.536 70.412 68.868 0.014 0.000 0.934 118 T HN 0.299 nan 8.240 nan 0.000 0.440 119 V N 3.112 123.093 119.914 0.112 0.000 2.350 119 V HA 0.749 4.873 4.120 0.008 0.000 0.276 119 V C 0.140 176.313 176.094 0.132 0.000 1.028 119 V CA -0.347 62.013 62.300 0.101 0.000 0.860 119 V CB 1.083 32.951 31.823 0.076 0.000 0.990 119 V HN 0.956 nan 8.190 nan 0.000 0.453 120 S N 2.605 118.390 115.700 0.142 0.000 2.570 120 S HA 0.288 4.763 4.470 0.008 0.000 0.286 120 S C 0.780 175.431 174.600 0.084 0.000 1.143 120 S CA -0.310 57.980 58.200 0.150 0.000 0.921 120 S CB 2.143 65.553 63.200 0.349 0.000 1.108 120 S HN 0.633 nan 8.310 nan 0.000 0.456 121 S N 2.323 118.029 115.700 0.011 0.000 2.399 121 S HA 0.090 4.564 4.470 0.008 0.000 0.231 121 S C 1.257 175.820 174.600 -0.061 0.000 1.022 121 S CA 0.968 59.156 58.200 -0.021 0.000 0.983 121 S CB -0.462 62.713 63.200 -0.041 0.000 0.803 121 S HN 1.052 nan 8.310 nan 0.000 0.480 122 A N 1.495 124.215 122.820 -0.167 0.000 2.577 122 A HA 0.243 4.568 4.320 0.008 0.000 0.233 122 A C 0.406 177.878 177.584 -0.187 0.000 1.076 122 A CA 0.475 52.295 52.037 -0.363 0.000 0.767 122 A CB 0.102 18.526 19.000 -0.960 0.000 1.017 122 A HN 0.276 nan 8.150 nan 0.000 0.511 123 K N -0.505 119.793 120.400 -0.170 0.000 2.258 123 K HA 0.576 4.901 4.320 0.008 0.000 0.236 123 K C -0.138 176.554 176.600 0.154 0.000 1.008 123 K CA -0.258 56.043 56.287 0.022 0.000 0.869 123 K CB 1.446 33.946 32.500 -0.000 0.000 1.171 123 K HN 0.650 nan 8.250 nan 0.000 0.447 124 T N 1.190 115.861 114.554 0.195 0.000 2.897 124 T HA 0.410 4.765 4.350 0.008 0.000 0.294 124 T C -0.653 174.171 174.700 0.207 0.000 1.004 124 T CA -0.123 62.139 62.100 0.271 0.000 1.106 124 T CB 0.610 69.612 68.868 0.223 0.000 0.949 124 T HN 0.447 nan 8.240 nan 0.000 0.520 125 T N 5.079 119.788 114.554 0.259 0.000 3.105 125 T HA 0.442 4.796 4.350 0.008 0.000 0.321 125 T C -2.761 171.999 174.700 0.102 0.000 1.135 125 T CA -1.070 61.120 62.100 0.151 0.000 1.053 125 T CB 1.987 70.916 68.868 0.101 0.000 1.133 125 T HN 0.249 nan 8.240 nan 0.000 0.463 126 P HA 0.345 nan 4.420 nan 0.000 0.274 126 P C -2.617 174.620 177.300 -0.104 0.000 1.246 126 P CA -1.690 61.386 63.100 -0.040 0.000 0.795 126 P CB -0.238 31.477 31.700 0.025 0.000 1.006 127 P HA 0.121 nan 4.420 nan 0.000 0.277 127 P C -0.672 176.558 177.300 -0.117 0.000 1.240 127 P CA -0.080 62.965 63.100 -0.091 0.000 0.798 127 P CB 0.731 32.304 31.700 -0.212 0.000 0.979 128 S N 0.770 116.380 115.700 -0.150 0.000 2.480 128 S HA 0.341 4.815 4.470 0.008 0.000 0.286 128 S C -0.135 174.110 174.600 -0.592 0.000 1.180 128 S CA -0.538 57.464 58.200 -0.330 0.000 1.075 128 S CB 0.421 63.443 63.200 -0.296 0.000 0.996 128 S HN 0.194 nan 8.310 nan 0.000 0.487 129 V N 5.510 125.091 119.914 -0.555 0.000 2.334 129 V HA 0.387 4.512 4.120 0.008 0.000 0.281 129 V C -1.369 174.511 176.094 -0.357 0.000 1.016 129 V CA -0.634 61.416 62.300 -0.417 0.000 0.832 129 V CB 0.400 32.098 31.823 -0.208 0.000 0.999 129 V HN 0.748 nan 8.190 nan 0.000 0.439 130 Y N 6.478 126.796 120.300 0.030 0.000 2.352 130 Y HA 0.529 5.084 4.550 0.008 0.000 0.339 130 Y C -2.127 173.807 175.900 0.057 0.000 0.992 130 Y CA -3.646 54.479 58.100 0.041 0.000 1.100 130 Y CB 1.519 40.004 38.460 0.043 0.000 1.192 130 Y HN 0.412 nan 8.280 nan 0.000 0.458 131 P HA 0.181 nan 4.420 nan 0.000 0.276 131 P C -0.830 176.569 177.300 0.166 0.000 1.230 131 P CA -0.046 63.165 63.100 0.184 0.000 0.776 131 P CB 1.223 33.026 31.700 0.172 0.000 0.888 132 L N 2.671 123.984 121.223 0.151 0.000 2.283 132 L HA 0.569 4.914 4.340 0.008 0.000 0.281 132 L C 0.668 177.564 176.870 0.044 0.000 1.033 132 L CA -0.692 54.206 54.840 0.097 0.000 0.848 132 L CB 0.995 43.109 42.059 0.091 0.000 1.226 132 L HN 0.358 nan 8.230 nan 0.000 0.429 133 A N 5.006 127.862 122.820 0.059 0.000 2.306 133 A HA 0.887 5.212 4.320 0.008 0.000 0.330 133 A C -2.424 175.190 177.584 0.050 0.000 1.146 133 A CA -1.458 50.607 52.037 0.047 0.000 0.827 133 A CB 0.579 19.697 19.000 0.196 0.000 1.178 133 A HN 0.430 nan 8.150 nan 0.000 0.490 134 P HA 0.359 nan 4.420 nan 0.000 0.275 134 P C 0.469 177.830 177.300 0.102 0.000 1.227 134 P CA 0.103 63.237 63.100 0.057 0.000 0.781 134 P CB 0.811 32.550 31.700 0.066 0.000 0.906 135 G N 0.621 109.462 108.800 0.067 0.000 2.651 135 G HA2 0.088 4.052 3.960 0.008 0.000 0.260 135 G HA3 0.088 4.052 3.960 0.008 0.000 0.260 135 G C 0.970 175.909 174.900 0.064 0.000 1.216 135 G CA -0.469 44.668 45.100 0.062 0.000 0.913 135 G HN 0.415 nan 8.290 nan 0.000 0.535 136 S N -0.199 115.531 115.700 0.050 0.000 2.481 136 S HA -0.137 4.338 4.470 0.008 0.000 0.253 136 S C 1.761 176.384 174.600 0.037 0.000 0.998 136 S CA 1.368 59.593 58.200 0.041 0.000 0.972 136 S CB -0.112 63.107 63.200 0.031 0.000 0.751 136 S HN 0.933 nan 8.310 nan 0.000 0.515 137 A N 0.023 122.865 122.820 0.037 0.000 2.637 137 A HA 0.708 5.032 4.320 0.008 0.000 0.293 137 A C 0.438 178.043 177.584 0.035 0.000 1.216 137 A CA -0.166 51.890 52.037 0.030 0.000 0.956 137 A CB 0.124 19.138 19.000 0.022 0.000 1.174 137 A HN 0.337 nan 8.150 nan 0.000 0.525 138 A N 0.772 123.621 122.820 0.049 0.000 2.310 138 A HA 0.588 4.912 4.320 0.008 0.000 0.300 138 A C 0.750 178.364 177.584 0.050 0.000 1.269 138 A CA 0.285 52.355 52.037 0.054 0.000 0.909 138 A CB -0.173 18.878 19.000 0.084 0.000 1.144 138 A HN 1.281 nan 8.150 nan 0.000 0.540 139 A N 3.564 126.406 122.820 0.037 0.000 3.037 139 A HA 0.521 4.846 4.320 0.008 0.000 0.272 139 A C 1.034 178.639 177.584 0.035 0.000 1.723 139 A CA 0.262 52.318 52.037 0.032 0.000 1.413 139 A CB -1.179 17.834 19.000 0.022 0.000 1.112 139 A HN 1.952 nan 8.150 nan 0.000 0.606 140 A N 1.229 124.078 122.820 0.049 0.000 2.583 140 A HA 0.391 4.715 4.320 0.008 0.000 0.249 140 A C 1.127 178.733 177.584 0.037 0.000 1.035 140 A CA 0.789 52.860 52.037 0.056 0.000 0.777 140 A CB -0.387 18.659 19.000 0.076 0.000 0.942 140 A HN 1.592 nan 8.150 nan 0.000 0.516 141 A N 2.871 125.709 122.820 0.030 0.000 3.623 141 A HA 0.577 4.901 4.320 0.008 0.000 0.157 141 A C 1.871 179.468 177.584 0.022 0.000 1.850 141 A CA 0.664 52.714 52.037 0.022 0.000 1.186 141 A CB -0.673 18.336 19.000 0.015 0.000 1.824 141 A HN 0.873 nan 8.150 nan 0.000 0.710 142 S N -0.479 115.230 115.700 0.015 0.000 2.345 142 S HA 0.045 4.520 4.470 0.008 0.000 0.220 142 S C 0.789 175.398 174.600 0.015 0.000 1.031 142 S CA 1.014 59.222 58.200 0.013 0.000 0.996 142 S CB -0.269 62.936 63.200 0.007 0.000 0.882 142 S HN 0.497 nan 8.310 nan 0.000 0.445 143 M N 1.073 120.677 119.600 0.008 0.000 2.537 143 M HA 0.545 5.030 4.480 0.008 0.000 0.324 143 M C -0.568 175.730 176.300 -0.002 0.000 1.187 143 M CA -0.473 54.826 55.300 -0.002 0.000 0.993 143 M CB 1.667 34.256 32.600 -0.018 0.000 1.666 143 M HN 0.033 nan 8.290 nan 0.000 0.461 144 V N 1.265 121.168 119.914 -0.017 0.000 2.628 144 V HA 0.601 4.726 4.120 0.008 0.000 0.306 144 V C -0.669 175.340 176.094 -0.142 0.000 1.045 144 V CA -0.159 62.116 62.300 -0.042 0.000 0.905 144 V CB 2.324 34.164 31.823 0.028 0.000 0.997 144 V HN 0.948 nan 8.190 nan 0.000 0.436 145 T N 7.719 122.181 114.554 -0.154 0.000 2.779 145 T HA 0.651 5.006 4.350 0.008 0.000 0.280 145 T C -0.426 174.110 174.700 -0.274 0.000 0.987 145 T CA -0.125 61.861 62.100 -0.190 0.000 0.966 145 T CB 0.679 69.491 68.868 -0.093 0.000 0.933 145 T HN 0.522 nan 8.240 nan 0.000 0.442 146 L N 1.854 122.854 121.223 -0.371 0.000 2.235 146 L HA 1.024 5.369 4.340 0.008 0.000 0.260 146 L C 0.578 177.313 176.870 -0.225 0.000 1.025 146 L CA -1.155 53.455 54.840 -0.384 0.000 0.836 146 L CB 2.013 43.700 42.059 -0.620 0.000 1.395 146 L HN 0.794 nan 8.230 nan 0.000 0.443 147 G N -0.860 107.940 108.800 -0.001 0.000 2.356 147 G HA2 0.501 4.466 3.960 0.008 0.000 0.294 147 G HA3 0.501 4.466 3.960 0.008 0.000 0.294 147 G C -1.772 173.405 174.900 0.463 0.000 1.423 147 G CA -0.480 44.820 45.100 0.334 0.000 0.806 147 G HN 0.863 nan 8.290 nan 0.000 0.527 148 c N -0.859 117.999 118.600 0.430 0.000 2.707 148 c HA 0.850 5.425 4.570 0.008 0.000 0.313 148 c C -0.363 173.824 174.090 0.163 0.000 1.209 148 c CA -1.211 55.243 56.329 0.208 0.000 1.635 148 c CB 0.838 43.381 42.510 0.056 0.000 2.206 148 c HN 0.838 nan 8.230 nan 0.000 0.485 149 L N 2.870 124.186 121.223 0.156 0.000 2.260 149 L HA 0.587 4.932 4.340 0.008 0.000 0.289 149 L C -0.228 176.681 176.870 0.066 0.000 1.057 149 L CA -0.064 54.867 54.840 0.152 0.000 0.811 149 L CB 1.005 43.206 42.059 0.236 0.000 1.184 149 L HN 0.710 nan 8.230 nan 0.000 0.429 150 V N 5.808 125.766 119.914 0.073 0.000 2.318 150 V HA 0.437 4.562 4.120 0.008 0.000 0.271 150 V C 0.127 176.315 176.094 0.156 0.000 1.030 150 V CA -0.661 61.663 62.300 0.041 0.000 0.844 150 V CB 0.752 32.591 31.823 0.028 0.000 1.015 150 V HN 0.695 nan 8.190 nan 0.000 0.460 151 K N 3.210 123.649 120.400 0.066 0.000 2.324 151 K HA 0.624 4.948 4.320 0.008 0.000 0.253 151 K C 0.566 177.224 176.600 0.098 0.000 0.932 151 K CA -0.117 56.233 56.287 0.105 0.000 0.799 151 K CB 1.767 34.344 32.500 0.129 0.000 1.154 151 K HN 0.954 nan 8.250 nan 0.000 0.425 152 G N 3.920 112.751 108.800 0.052 0.000 2.363 152 G HA2 -0.270 3.694 3.960 0.008 0.000 0.286 152 G HA3 -0.270 3.694 3.960 0.008 0.000 0.286 152 G C -0.802 174.119 174.900 0.035 0.000 0.975 152 G CA 1.091 46.188 45.100 -0.005 0.000 1.309 152 G HN 0.617 nan 8.290 nan 0.000 0.491 153 Y N -1.432 118.879 120.300 0.019 0.000 2.662 153 Y HA 0.906 5.460 4.550 0.007 0.000 0.335 153 Y C -0.558 175.504 175.900 0.271 0.000 1.066 153 Y CA -3.078 54.996 58.100 -0.042 0.000 1.116 153 Y CB 1.463 39.704 38.460 -0.365 0.000 1.308 153 Y HN 0.480 nan 8.280 nan 0.000 0.502 154 F N 1.409 121.562 119.950 0.337 0.000 2.690 154 F HA 0.614 5.146 4.527 0.007 0.000 0.311 154 F C -2.910 173.177 175.800 0.480 0.000 1.111 154 F CA -1.961 56.289 58.000 0.417 0.000 1.003 154 F CB 2.134 41.218 39.000 0.140 0.000 1.283 154 F HN 0.436 nan 8.300 nan 0.000 0.442 155 P HA 0.223 nan 4.420 nan 0.000 0.338 155 P C -0.961 176.303 177.300 -0.059 0.000 1.308 155 P CA -0.220 62.463 63.100 -0.695 0.000 0.753 155 P CB 0.609 31.888 31.700 -0.701 0.000 1.579 156 E N 0.723 120.750 120.200 -0.288 0.000 2.414 156 E HA 0.164 4.518 4.350 0.008 0.000 0.263 156 E C -1.846 174.670 176.600 -0.139 0.000 1.000 156 E CA -0.284 55.930 56.400 -0.310 0.000 0.914 156 E CB -0.266 29.179 29.700 -0.424 0.000 0.948 156 E HN 0.404 nan 8.360 nan 0.000 0.444 157 P HA 0.380 nan 4.420 nan 0.000 0.305 157 P C -1.320 175.949 177.300 -0.053 0.000 1.255 157 P CA -0.653 62.406 63.100 -0.069 0.000 1.219 157 P CB 1.816 33.459 31.700 -0.094 0.000 1.825 158 V N -3.149 116.696 119.914 -0.115 0.000 2.960 158 V HA 0.954 5.078 4.120 0.008 0.000 0.315 158 V C -0.388 175.624 176.094 -0.136 0.000 1.087 158 V CA -0.756 61.425 62.300 -0.198 0.000 0.982 158 V CB 1.374 32.925 31.823 -0.453 0.000 1.039 158 V HN 0.819 nan 8.190 nan 0.000 0.437 159 T N 0.031 114.505 114.554 -0.133 0.000 2.824 159 T HA 0.790 5.144 4.350 0.008 0.000 0.282 159 T C -0.783 173.836 174.700 -0.134 0.000 0.993 159 T CA -0.636 61.400 62.100 -0.108 0.000 0.967 159 T CB 1.367 70.181 68.868 -0.089 0.000 0.960 159 T HN 0.949 nan 8.240 nan 0.000 0.441 160 V N 4.039 123.875 119.914 -0.130 0.000 2.444 160 V HA 0.742 4.867 4.120 0.008 0.000 0.294 160 V C 0.607 176.577 176.094 -0.206 0.000 1.022 160 V CA -0.575 61.601 62.300 -0.206 0.000 0.850 160 V CB 1.465 33.170 31.823 -0.197 0.000 0.992 160 V HN 1.275 nan 8.190 nan 0.000 0.426 161 T N 0.576 114.962 114.554 -0.279 0.000 2.910 161 T HA 0.760 5.115 4.350 0.008 0.000 0.287 161 T C -1.351 173.123 174.700 -0.377 0.000 1.050 161 T CA -0.730 61.254 62.100 -0.194 0.000 1.011 161 T CB 1.949 70.770 68.868 -0.079 0.000 1.195 161 T HN 0.433 nan 8.240 nan 0.000 0.540 162 W N 0.417 121.704 121.300 -0.021 0.000 2.702 162 W HA 0.531 5.196 4.660 0.008 0.000 0.331 162 W C -0.132 176.382 176.519 -0.008 0.000 1.049 162 W CA -0.610 56.726 57.345 -0.015 0.000 1.230 162 W CB 0.950 30.395 29.460 -0.024 0.000 1.408 162 W HN 0.777 nan 8.180 nan 0.000 0.492 163 N N 1.860 120.700 118.700 0.233 0.000 2.707 163 N HA -0.256 4.489 4.740 0.008 0.000 0.253 163 N C 0.348 175.907 175.510 0.082 0.000 0.998 163 N CA 1.731 54.863 53.050 0.137 0.000 0.751 163 N CB -1.592 36.978 38.487 0.138 0.000 0.920 163 N HN 0.595 nan 8.380 nan 0.000 0.539 164 S N -3.675 112.052 115.700 0.045 0.000 3.270 164 S HA -0.206 4.269 4.470 0.008 0.000 0.293 164 S C 1.439 176.053 174.600 0.023 0.000 1.278 164 S CA 1.953 60.163 58.200 0.016 0.000 1.038 164 S CB -1.485 61.724 63.200 0.015 0.000 1.218 164 S HN 1.626 nan 8.310 nan 0.000 0.659 165 G N -0.140 108.689 108.800 0.048 0.000 2.278 165 G HA2 -0.289 3.676 3.960 0.008 0.000 0.210 165 G HA3 -0.289 3.676 3.960 0.008 0.000 0.210 165 G C 0.976 175.907 174.900 0.051 0.000 1.000 165 G CA 0.849 45.977 45.100 0.046 0.000 0.635 165 G HN 1.643 nan 8.290 nan 0.000 0.495 166 S N -0.439 115.291 115.700 0.051 0.000 2.440 166 S HA 0.142 4.616 4.470 0.008 0.000 0.238 166 S C 1.252 175.880 174.600 0.046 0.000 1.010 166 S CA 1.510 59.735 58.200 0.042 0.000 0.972 166 S CB 0.028 63.254 63.200 0.043 0.000 0.774 166 S HN 1.055 nan 8.310 nan 0.000 0.501 167 L N 1.555 122.823 121.223 0.075 0.000 2.475 167 L HA 0.710 5.054 4.340 0.008 0.000 0.253 167 L C 0.849 177.751 176.870 0.053 0.000 1.137 167 L CA -0.651 54.226 54.840 0.061 0.000 1.058 167 L CB -0.249 41.868 42.059 0.097 0.000 1.382 167 L HN 0.241 nan 8.230 nan 0.000 0.416 168 A N 3.011 125.842 122.820 0.018 0.000 1.924 168 A HA 0.554 4.879 4.320 0.008 0.000 0.211 168 A C 1.237 178.800 177.584 -0.036 0.000 1.198 168 A CA 0.618 52.659 52.037 0.008 0.000 0.657 168 A CB -0.223 18.778 19.000 0.002 0.000 0.852 168 A HN 0.611 nan 8.150 nan 0.000 0.454 169 A N -1.091 121.697 122.820 -0.053 0.000 2.371 169 A HA 0.477 4.802 4.320 0.008 0.000 0.257 169 A C 1.342 178.847 177.584 -0.132 0.000 1.089 169 A CA 0.370 52.357 52.037 -0.084 0.000 0.794 169 A CB -0.550 18.411 19.000 -0.064 0.000 1.029 169 A HN 2.056 nan 8.150 nan 0.000 0.488 170 G N 0.200 108.894 108.800 -0.177 0.000 2.160 170 G HA2 -0.064 3.901 3.960 0.008 0.000 0.244 170 G HA3 -0.064 3.901 3.960 0.008 0.000 0.244 170 G C -0.090 174.621 174.900 -0.315 0.000 1.022 170 G CA 0.135 45.098 45.100 -0.229 0.000 0.741 170 G HN 1.370 nan 8.290 nan 0.000 0.508 171 V N 0.057 119.767 119.914 -0.340 0.000 2.513 171 V HA 0.730 4.854 4.120 0.008 0.000 0.299 171 V C 0.025 175.860 176.094 -0.432 0.000 1.035 171 V CA -0.783 61.358 62.300 -0.265 0.000 0.889 171 V CB 1.838 33.637 31.823 -0.040 0.000 0.988 171 V HN 0.433 nan 8.190 nan 0.000 0.440 172 H N 0.933 119.973 119.070 -0.051 0.000 2.667 172 H HA 0.619 5.179 4.556 0.008 0.000 0.353 172 H C -0.605 174.614 175.328 -0.183 0.000 1.072 172 H CA -0.429 55.490 56.048 -0.216 0.000 1.214 172 H CB 2.017 31.534 29.762 -0.409 0.000 1.600 172 H HN 0.625 nan 8.280 nan 0.000 0.527 173 T N 3.684 118.173 114.554 -0.108 0.000 2.812 173 T HA 0.287 4.642 4.350 0.008 0.000 0.282 173 T C -0.628 173.980 174.700 -0.153 0.000 0.990 173 T CA -0.709 61.380 62.100 -0.017 0.000 0.960 173 T CB 0.334 69.231 68.868 0.048 0.000 0.948 173 T HN 0.267 nan 8.240 nan 0.000 0.438 174 F N 4.136 124.150 119.950 0.106 0.000 2.413 174 F HA 0.332 4.864 4.527 0.008 0.000 0.359 174 F C -1.657 174.185 175.800 0.071 0.000 1.122 174 F CA -2.194 55.852 58.000 0.077 0.000 1.160 174 F CB -0.015 39.024 39.000 0.066 0.000 1.146 174 F HN 0.325 nan 8.300 nan 0.000 0.514 175 P HA -0.202 nan 4.420 nan 0.000 0.272 175 P C -0.335 177.055 177.300 0.151 0.000 1.161 175 P CA 0.239 63.405 63.100 0.110 0.000 0.756 175 P CB 0.412 32.170 31.700 0.097 0.000 0.761 176 A N 2.365 125.251 122.820 0.110 0.000 2.429 176 A HA 0.448 4.773 4.320 0.008 0.000 0.242 176 A C 0.152 177.847 177.584 0.184 0.000 1.088 176 A CA 0.214 52.341 52.037 0.150 0.000 0.784 176 A CB -0.006 19.026 19.000 0.054 0.000 1.038 176 A HN 0.466 nan 8.150 nan 0.000 0.501 177 V N -0.729 119.328 119.914 0.238 0.000 2.841 177 V HA 0.734 4.858 4.120 0.008 0.000 0.310 177 V C -0.793 175.417 176.094 0.194 0.000 1.090 177 V CA -0.883 61.544 62.300 0.212 0.000 0.930 177 V CB 1.308 33.206 31.823 0.126 0.000 1.014 177 V HN 1.054 nan 8.190 nan 0.000 0.425 178 L N 2.795 124.085 121.223 0.112 0.000 2.313 178 L HA 0.768 5.113 4.340 0.008 0.000 0.283 178 L C -0.413 176.395 176.870 -0.104 0.000 1.013 178 L CA 0.232 55.010 54.840 -0.105 0.000 0.816 178 L CB 1.501 43.455 42.059 -0.175 0.000 1.236 178 L HN 1.003 nan 8.230 nan 0.000 0.419 179 Q N 4.144 123.854 119.800 -0.149 0.000 2.315 179 Q HA 0.576 4.921 4.340 0.008 0.000 0.273 179 Q C -0.083 175.838 176.000 -0.132 0.000 1.053 179 Q CA -0.275 55.464 55.803 -0.107 0.000 0.817 179 Q CB 2.144 30.845 28.738 -0.061 0.000 1.326 179 Q HN 1.049 nan 8.270 nan 0.000 0.423 180 A N 2.612 125.364 122.820 -0.114 0.000 2.409 180 A HA -0.087 4.238 4.320 0.008 0.000 0.290 180 A C 0.829 178.309 177.584 -0.173 0.000 1.440 180 A CA 1.572 53.537 52.037 -0.119 0.000 0.775 180 A CB -2.022 16.925 19.000 -0.087 0.000 1.069 180 A HN 2.012 nan 8.150 nan 0.000 0.389 181 A N -2.785 119.889 122.820 -0.242 0.000 3.194 181 A HA -0.070 4.255 4.320 0.008 0.000 0.235 181 A C 0.086 177.422 177.584 -0.414 0.000 1.339 181 A CA 1.234 53.038 52.037 -0.388 0.000 0.930 181 A CB -2.070 16.700 19.000 -0.384 0.000 1.101 181 A HN 1.717 nan 8.150 nan 0.000 0.713 182 L N -1.651 119.378 121.223 -0.324 0.000 2.434 182 L HA 0.530 4.875 4.340 0.008 0.000 0.260 182 L C -0.458 176.173 176.870 -0.399 0.000 0.983 182 L CA -0.860 53.815 54.840 -0.275 0.000 0.820 182 L CB 2.022 43.982 42.059 -0.165 0.000 1.361 182 L HN 0.303 nan 8.230 nan 0.000 0.410 183 Y N 0.902 120.896 120.300 -0.510 0.000 2.425 183 Y HA 0.265 4.820 4.550 0.007 0.000 0.347 183 Y C 0.418 175.818 175.900 -0.832 0.000 0.976 183 Y CA -0.151 57.402 58.100 -0.912 0.000 1.190 183 Y CB 1.595 39.162 38.460 -1.488 0.000 1.136 183 Y HN 0.389 nan 8.280 nan 0.000 0.517 184 T N 6.283 120.781 114.554 -0.093 0.000 2.794 184 T HA 0.603 4.957 4.350 0.008 0.000 0.280 184 T C -0.885 173.933 174.700 0.196 0.000 0.987 184 T CA -0.554 61.599 62.100 0.089 0.000 0.993 184 T CB 0.483 69.388 68.868 0.062 0.000 0.939 184 T HN 0.478 nan 8.240 nan 0.000 0.449 185 L N 1.040 122.423 121.223 0.267 0.000 2.502 185 L HA 0.997 5.342 4.340 0.008 0.000 0.253 185 L C -0.582 176.410 176.870 0.202 0.000 1.070 185 L CA -1.040 53.939 54.840 0.232 0.000 0.871 185 L CB 1.416 43.633 42.059 0.264 0.000 1.487 185 L HN 0.543 nan 8.230 nan 0.000 0.408 186 S N -0.926 114.916 115.700 0.235 0.000 2.599 186 S HA 0.874 5.349 4.470 0.008 0.000 0.287 186 S C -0.734 174.112 174.600 0.410 0.000 1.105 186 S CA -0.595 57.755 58.200 0.250 0.000 0.899 186 S CB 1.492 64.777 63.200 0.141 0.000 1.100 186 S HN 0.966 nan 8.310 nan 0.000 0.482 187 S N 1.095 117.024 115.700 0.383 0.000 2.532 187 S HA 0.729 5.204 4.470 0.008 0.000 0.299 187 S C -0.621 174.304 174.600 0.542 0.000 1.105 187 S CA -0.524 57.956 58.200 0.466 0.000 1.018 187 S CB 0.996 64.429 63.200 0.388 0.000 1.021 187 S HN 1.128 nan 8.310 nan 0.000 0.483 188 S N 3.237 119.210 115.700 0.455 0.000 2.501 188 S HA 0.815 5.289 4.470 0.008 0.000 0.301 188 S C -0.868 173.706 174.600 -0.043 0.000 1.096 188 S CA -0.672 57.673 58.200 0.242 0.000 1.063 188 S CB 1.585 64.978 63.200 0.321 0.000 1.042 188 S HN 0.830 nan 8.310 nan 0.000 0.494 189 V N 2.948 122.631 119.914 -0.385 0.000 2.569 189 V HA 0.585 4.709 4.120 0.008 0.000 0.301 189 V C -0.775 175.044 176.094 -0.459 0.000 1.044 189 V CA -0.143 61.765 62.300 -0.654 0.000 0.874 189 V CB 2.033 32.930 31.823 -1.544 0.000 1.002 189 V HN 1.125 nan 8.190 nan 0.000 0.424 190 T N 6.624 120.996 114.554 -0.304 0.000 2.767 190 T HA 0.673 5.028 4.350 0.008 0.000 0.284 190 T C -0.415 174.168 174.700 -0.194 0.000 0.973 190 T CA -0.229 61.745 62.100 -0.211 0.000 0.996 190 T CB 1.253 70.052 68.868 -0.116 0.000 0.927 190 T HN 1.040 nan 8.240 nan 0.000 0.456 191 V N 1.805 121.619 119.914 -0.166 0.000 2.962 191 V HA 0.744 4.869 4.120 0.008 0.000 0.313 191 V C -3.072 172.999 176.094 -0.038 0.000 1.099 191 V CA -3.442 58.795 62.300 -0.104 0.000 0.971 191 V CB 1.667 33.424 31.823 -0.110 0.000 1.028 191 V HN 0.454 nan 8.190 nan 0.000 0.430 192 P HA 0.086 nan 4.420 nan 0.000 0.264 192 P C 0.949 178.281 177.300 0.054 0.000 1.183 192 P CA 0.564 63.674 63.100 0.017 0.000 0.763 192 P CB 0.776 32.487 31.700 0.018 0.000 0.807 193 S N 2.052 117.786 115.700 0.055 0.000 2.442 193 S HA -0.136 4.338 4.470 0.008 0.000 0.236 193 S C 1.816 176.470 174.600 0.089 0.000 1.007 193 S CA 1.725 59.978 58.200 0.089 0.000 0.965 193 S CB -0.610 62.630 63.200 0.065 0.000 0.773 193 S HN 0.638 nan 8.310 nan 0.000 0.504 194 S N -0.501 115.235 115.700 0.060 0.000 2.461 194 S HA 0.064 4.539 4.470 0.008 0.000 0.228 194 S C 1.862 176.496 174.600 0.057 0.000 1.005 194 S CA 1.152 59.379 58.200 0.044 0.000 0.942 194 S CB -0.376 62.841 63.200 0.028 0.000 0.776 194 S HN 0.367 nan 8.310 nan 0.000 0.514 195 S N -0.405 115.347 115.700 0.087 0.000 2.425 195 S HA 0.189 4.664 4.470 0.008 0.000 0.225 195 S C -0.100 174.606 174.600 0.177 0.000 1.024 195 S CA 0.025 58.287 58.200 0.103 0.000 0.951 195 S CB -0.118 63.134 63.200 0.087 0.000 0.796 195 S HN 0.777 nan 8.310 nan 0.000 0.498 196 W N 0.939 122.231 121.300 -0.012 0.000 2.936 196 W HA 0.502 5.167 4.660 0.008 0.000 0.338 196 W C -2.793 173.724 176.519 -0.003 0.000 1.121 196 W CA -1.940 55.401 57.345 -0.007 0.000 1.209 196 W CB 1.425 30.876 29.460 -0.016 0.000 1.420 196 W HN -0.123 nan 8.180 nan 0.000 0.516 197 P HA -0.031 nan 4.420 nan 0.000 0.253 197 P C 1.205 178.237 177.300 -0.447 0.000 1.260 197 P CA 0.959 63.357 63.100 -1.170 0.000 0.800 197 P CB 0.260 31.233 31.700 -1.210 0.000 1.162 198 S N -1.677 113.895 115.700 -0.215 0.000 2.382 198 S HA -0.125 4.350 4.470 0.008 0.000 0.228 198 S C 0.938 175.505 174.600 -0.055 0.000 1.027 198 S CA 0.843 58.978 58.200 -0.108 0.000 0.991 198 S CB -0.470 62.697 63.200 -0.054 0.000 0.823 198 S HN 0.237 nan 8.310 nan 0.000 0.469 199 E N 0.095 120.293 120.200 -0.004 0.000 2.243 199 E HA 0.445 4.800 4.350 0.008 0.000 0.260 199 E C -1.121 175.548 176.600 0.115 0.000 0.985 199 E CA -0.534 55.899 56.400 0.055 0.000 0.858 199 E CB 1.589 31.338 29.700 0.082 0.000 1.210 199 E HN -0.011 nan 8.360 nan 0.000 0.411 200 T N 1.101 115.732 114.554 0.128 0.000 2.743 200 T HA 0.311 4.665 4.350 0.008 0.000 0.293 200 T C -0.970 173.870 174.700 0.234 0.000 0.945 200 T CA -0.427 61.780 62.100 0.178 0.000 1.030 200 T CB 0.406 69.347 68.868 0.122 0.000 0.912 200 T HN 0.116 nan 8.240 nan 0.000 0.483 201 V N 5.469 125.581 119.914 0.329 0.000 2.334 201 V HA 0.419 4.543 4.120 0.008 0.000 0.281 201 V C 0.320 176.608 176.094 0.324 0.000 1.016 201 V CA -0.749 61.718 62.300 0.279 0.000 0.832 201 V CB 1.440 33.344 31.823 0.135 0.000 0.999 201 V HN 0.905 nan 8.190 nan 0.000 0.439 202 T N 3.788 118.532 114.554 0.316 0.000 2.823 202 T HA 0.396 4.751 4.350 0.008 0.000 0.279 202 T C -0.067 174.741 174.700 0.180 0.000 0.998 202 T CA -0.405 61.832 62.100 0.228 0.000 0.994 202 T CB 1.265 70.205 68.868 0.120 0.000 0.960 202 T HN 0.933 nan 8.240 nan 0.000 0.448 203 c N 3.074 121.596 118.600 -0.129 0.000 2.307 203 c HA 0.655 5.230 4.570 0.008 0.000 0.340 203 c C -0.038 173.807 174.090 -0.408 0.000 1.275 203 c CA -1.258 54.631 56.329 -0.732 0.000 1.811 203 c CB -1.271 40.358 42.510 -1.469 0.000 2.372 203 c HN 0.890 nan 8.230 nan 0.000 0.531 204 N N 2.673 121.140 118.700 -0.388 0.000 2.457 204 N HA 0.535 5.279 4.740 0.008 0.000 0.250 204 N C -0.871 174.486 175.510 -0.254 0.000 0.982 204 N CA -0.477 52.432 53.050 -0.235 0.000 0.941 204 N CB 1.549 39.944 38.487 -0.154 0.000 1.120 204 N HN 0.632 nan 8.380 nan 0.000 0.505 205 V N 1.214 121.002 119.914 -0.210 0.000 2.435 205 V HA 0.807 4.931 4.120 0.008 0.000 0.290 205 V C -0.063 175.948 176.094 -0.138 0.000 1.030 205 V CA -0.767 61.417 62.300 -0.194 0.000 0.881 205 V CB 1.258 32.959 31.823 -0.203 0.000 0.983 205 V HN 0.767 nan 8.190 nan 0.000 0.445 206 A N 3.113 125.856 122.820 -0.127 0.000 2.371 206 A HA 0.724 5.048 4.320 0.008 0.000 0.311 206 A C -0.772 176.771 177.584 -0.068 0.000 1.068 206 A CA -0.477 51.508 52.037 -0.086 0.000 0.744 206 A CB 1.118 20.068 19.000 -0.082 0.000 1.239 206 A HN 0.973 nan 8.150 nan 0.000 0.435 207 H N 5.342 124.319 119.070 -0.155 0.000 2.761 207 H HA 0.268 4.828 4.556 0.008 0.000 0.263 207 H C -2.298 172.980 175.328 -0.085 0.000 1.292 207 H CA -1.594 54.357 56.048 -0.162 0.000 1.540 207 H CB 1.838 31.479 29.762 -0.201 0.000 1.569 207 H HN 0.471 nan 8.280 nan 0.000 0.510 208 P HA -0.122 nan 4.420 nan 0.000 0.218 208 P C 1.401 178.544 177.300 -0.262 0.000 1.149 208 P CA 1.261 64.236 63.100 -0.209 0.000 0.817 208 P CB 0.271 31.875 31.700 -0.160 0.000 0.785 209 A N 1.278 123.791 122.820 -0.512 0.000 1.917 209 A HA -0.182 4.143 4.320 0.008 0.000 0.219 209 A C 2.233 179.755 177.584 -0.103 0.000 1.182 209 A CA 2.556 54.397 52.037 -0.326 0.000 0.633 209 A CB -1.459 17.316 19.000 -0.376 0.000 0.819 209 A HN 0.428 nan 8.150 nan 0.000 0.448 210 S N -1.403 114.296 115.700 -0.002 0.000 2.582 210 S HA 0.302 4.776 4.470 0.008 0.000 0.234 210 S C 0.420 175.084 174.600 0.107 0.000 0.961 210 S CA 0.692 59.009 58.200 0.195 0.000 0.953 210 S CB -0.611 62.823 63.200 0.390 0.000 0.800 210 S HN 0.913 nan 8.310 nan 0.000 0.471 211 S N 0.496 116.214 115.700 0.029 0.000 3.549 211 S HA -0.136 4.338 4.470 0.008 0.000 0.366 211 S C 0.023 174.637 174.600 0.024 0.000 1.012 211 S CA 1.004 59.210 58.200 0.010 0.000 1.141 211 S CB -2.439 60.768 63.200 0.011 0.000 0.910 211 S HN 0.752 nan 8.310 nan 0.000 0.471 212 T N 1.882 116.461 114.554 0.042 0.000 2.786 212 T HA 0.469 4.824 4.350 0.008 0.000 0.283 212 T C -0.079 174.621 174.700 0.001 0.000 0.992 212 T CA -0.635 61.487 62.100 0.037 0.000 0.954 212 T CB 1.297 70.210 68.868 0.074 0.000 0.934 212 T HN 0.218 nan 8.240 nan 0.000 0.440 213 K N 2.317 122.707 120.400 -0.017 0.000 2.358 213 K HA 0.712 5.037 4.320 0.008 0.000 0.260 213 K C -1.205 175.370 176.600 -0.042 0.000 0.956 213 K CA -0.648 55.617 56.287 -0.036 0.000 0.834 213 K CB 2.144 34.624 32.500 -0.033 0.000 1.102 213 K HN 0.275 nan 8.250 nan 0.000 0.431 214 V N 2.899 122.774 119.914 -0.064 0.000 2.709 214 V HA 0.283 4.408 4.120 0.008 0.000 0.308 214 V C -1.208 174.836 176.094 -0.082 0.000 1.062 214 V CA -0.787 61.473 62.300 -0.067 0.000 0.901 214 V CB 2.083 33.860 31.823 -0.077 0.000 1.003 214 V HN 0.753 nan 8.190 nan 0.000 0.425 215 D N 4.116 124.482 120.400 -0.058 0.000 2.440 215 D HA 0.335 4.979 4.640 0.008 0.000 0.239 215 D C -0.635 175.646 176.300 -0.031 0.000 1.084 215 D CA -0.567 53.399 54.000 -0.056 0.000 0.843 215 D CB 2.172 42.953 40.800 -0.031 0.000 1.097 215 D HN 0.258 nan 8.370 nan 0.000 0.531 216 K N 2.192 122.565 120.400 -0.044 0.000 2.293 216 K HA 0.171 4.495 4.320 0.008 0.000 0.267 216 K C -0.454 176.182 176.600 0.061 0.000 1.010 216 K CA -0.731 55.561 56.287 0.008 0.000 0.875 216 K CB 1.000 33.501 32.500 0.001 0.000 1.106 216 K HN 0.113 nan 8.250 nan 0.000 0.450 217 K N 6.149 126.606 120.400 0.095 0.000 2.297 217 K HA 0.205 4.530 4.320 0.008 0.000 0.286 217 K C -0.366 176.352 176.600 0.196 0.000 1.053 217 K CA -0.503 55.874 56.287 0.149 0.000 0.940 217 K CB 0.497 33.074 32.500 0.127 0.000 1.019 217 K HN 0.559 nan 8.250 nan 0.000 0.475 218 I N 6.682 127.413 120.570 0.268 0.000 2.322 218 I HA 0.072 4.246 4.170 0.008 0.000 0.292 218 I C 0.306 176.700 176.117 0.463 0.000 1.060 218 I CA -0.590 60.893 61.300 0.305 0.000 1.309 218 I CB 0.258 38.389 38.000 0.219 0.000 1.415 218 I HN 0.391 nan 8.210 nan 0.000 0.492 219 V N 5.596 125.726 119.914 0.360 0.000 2.667 219 V HA 0.684 4.809 4.120 0.008 0.000 0.308 219 V C -2.500 173.797 176.094 0.338 0.000 1.048 219 V CA -2.209 60.273 62.300 0.304 0.000 0.928 219 V CB 1.335 33.246 31.823 0.146 0.000 1.004 219 V HN 0.457 nan 8.190 nan 0.000 0.444 220 P HA 0.286 nan 4.420 nan 0.000 0.270 220 P C -0.746 176.634 177.300 0.134 0.000 1.223 220 P CA -0.264 62.940 63.100 0.173 0.000 0.785 220 P CB 0.270 31.879 31.700 -0.151 0.000 0.923 221 R N 1.345 121.927 120.500 0.137 0.000 2.242 221 R HA 0.503 4.848 4.340 0.008 0.000 0.334 221 R C 0.524 176.853 176.300 0.049 0.000 1.071 221 R CA -0.466 55.687 56.100 0.089 0.000 0.922 221 R CB 0.276 30.629 30.300 0.088 0.000 1.023 221 R HN 0.514 nan 8.270 nan 0.000 0.458 222 A N 0.000 122.841 122.820 0.035 0.000 2.254 222 A HA 0.000 4.325 4.320 0.008 0.000 0.244 222 A CA 0.000 52.047 52.037 0.016 0.000 0.836 222 A CB 0.000 19.008 19.000 0.013 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486