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 1j8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE WNNIVFYSLG DVNSYQGGNV VITQRPQFIT SWRPGIATVT WNQcNGPEFA DATA SEQUENCE DGFWAYYREY IAWVVFPKKV XTQNGYPLFI EVHNKGSWSE ENTGDNDSYF DATA SEQUENCE FLKGYKWDER AFDAGNLcQK PGEITRLTEK FDDIIFKVAL PADLPLGDYS DATA SEQUENCE VKIPYTSGXQ RHFASYLGAR FKIPYNVAKT LPRENEXLFL FKNIGG 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.677 176.519 0.263 0.000 1.175 1 W CA 0.000 57.458 57.345 0.188 0.000 1.226 1 W CB 0.000 29.521 29.460 0.101 0.000 1.126 2 N N 1.666 120.715 118.700 0.583 0.000 2.397 2 N HA 0.289 5.030 4.740 0.001 0.000 0.291 2 N C -1.650 174.084 175.510 0.375 0.000 1.065 2 N CA -0.605 52.725 53.050 0.468 0.000 0.884 2 N CB 2.426 41.075 38.487 0.270 0.000 1.551 2 N HN 0.386 nan 8.380 nan 0.000 0.487 3 N N 1.827 120.809 118.700 0.471 0.000 2.354 3 N HA 0.562 5.303 4.740 0.001 0.000 0.287 3 N C -1.188 174.455 175.510 0.223 0.000 1.016 3 N CA -0.471 52.745 53.050 0.275 0.000 0.871 3 N CB 1.893 40.596 38.487 0.360 0.000 1.299 3 N HN 0.337 nan 8.380 nan 0.000 0.482 4 I N 1.964 122.536 120.570 0.003 0.000 2.498 4 I HA 0.396 4.567 4.170 0.001 0.000 0.290 4 I C -0.726 175.453 176.117 0.103 0.000 1.032 4 I CA -0.779 60.553 61.300 0.053 0.000 1.073 4 I CB 2.050 39.994 38.000 -0.094 0.000 1.251 4 I HN 0.132 nan 8.210 nan 0.000 0.426 5 V N 5.546 125.570 119.914 0.184 0.000 2.638 5 V HA 0.421 4.541 4.120 0.001 0.000 0.306 5 V C -1.059 175.136 176.094 0.168 0.000 1.052 5 V CA -0.736 61.618 62.300 0.090 0.000 0.885 5 V CB 1.999 33.784 31.823 -0.064 0.000 0.999 5 V HN 0.488 nan 8.190 nan 0.000 0.424 6 F N 5.025 125.007 119.950 0.054 0.000 2.388 6 F HA 0.623 5.151 4.527 0.001 0.000 0.358 6 F C -0.751 175.000 175.800 -0.083 0.000 1.122 6 F CA -0.804 57.240 58.000 0.074 0.000 1.056 6 F CB 0.845 39.906 39.000 0.102 0.000 1.155 6 F HN 0.448 nan 8.300 nan 0.000 0.461 7 Y N 4.128 124.095 120.300 -0.555 0.000 2.404 7 Y HA 0.292 4.843 4.550 0.001 0.000 0.344 7 Y C 0.484 175.998 175.900 -0.642 0.000 0.970 7 Y CA -0.360 57.508 58.100 -0.387 0.000 1.180 7 Y CB 1.309 39.657 38.460 -0.186 0.000 1.138 7 Y HN 0.514 nan 8.280 nan 0.000 0.510 8 S N 5.004 120.574 115.700 -0.217 0.000 2.475 8 S HA 0.535 5.006 4.470 0.001 0.000 0.281 8 S C -0.467 174.106 174.600 -0.045 0.000 1.198 8 S CA -0.632 57.520 58.200 -0.080 0.000 1.063 8 S CB 0.128 63.416 63.200 0.147 0.000 0.972 8 S HN 0.608 nan 8.310 nan 0.000 0.486 9 L N 3.945 125.112 121.223 -0.094 0.000 2.399 9 L HA 0.632 4.973 4.340 0.001 0.000 0.266 9 L C 1.018 177.808 176.870 -0.134 0.000 1.114 9 L CA -0.489 54.268 54.840 -0.139 0.000 0.804 9 L CB 1.270 43.158 42.059 -0.285 0.000 1.146 9 L HN 0.850 nan 8.230 nan 0.000 0.451 10 G N 1.201 109.930 108.800 -0.118 0.000 4.184 10 G HA2 0.242 4.203 3.960 0.001 0.000 0.282 10 G HA3 0.242 4.203 3.960 0.001 0.000 0.282 10 G C -0.984 173.855 174.900 -0.101 0.000 1.223 10 G CA -0.445 44.583 45.100 -0.120 0.000 0.773 10 G HN 0.642 nan 8.290 nan 0.000 0.519 11 D N -0.027 120.304 120.400 -0.115 0.000 2.326 11 D HA 0.573 5.214 4.640 0.001 0.000 0.248 11 D C -0.594 175.676 176.300 -0.050 0.000 1.001 11 D CA -0.764 53.199 54.000 -0.061 0.000 0.961 11 D CB 2.702 43.480 40.800 -0.036 0.000 1.183 11 D HN -0.041 nan 8.370 nan 0.000 0.502 12 V N 0.883 120.792 119.914 -0.009 0.000 2.581 12 V HA 0.433 4.554 4.120 0.001 0.000 0.303 12 V C -0.234 175.893 176.094 0.056 0.000 1.041 12 V CA -0.672 61.637 62.300 0.015 0.000 0.907 12 V CB 1.353 33.181 31.823 0.008 0.000 0.994 12 V HN 0.684 nan 8.190 nan 0.000 0.442 13 N N 1.640 120.397 118.700 0.096 0.000 2.455 13 N HA 0.628 5.368 4.740 0.001 0.000 0.278 13 N C -1.220 174.370 175.510 0.134 0.000 1.291 13 N CA -0.344 52.780 53.050 0.124 0.000 0.780 13 N CB 2.586 41.178 38.487 0.175 0.000 1.520 13 N HN 0.607 nan 8.380 nan 0.000 0.486 14 S N 0.483 116.269 115.700 0.143 0.000 2.568 14 S HA 0.546 5.017 4.470 0.001 0.000 0.293 14 S C -1.844 172.898 174.600 0.236 0.000 1.089 14 S CA -0.384 57.910 58.200 0.157 0.000 0.945 14 S CB 1.023 64.278 63.200 0.092 0.000 1.077 14 S HN 0.487 nan 8.310 nan 0.000 0.485 15 Y N 1.897 122.303 120.300 0.177 0.000 2.361 15 Y HA 0.454 5.005 4.550 0.001 0.000 0.328 15 Y C -0.780 175.284 175.900 0.274 0.000 1.044 15 Y CA -0.689 57.558 58.100 0.246 0.000 1.085 15 Y CB 1.370 40.026 38.460 0.327 0.000 1.194 15 Y HN 0.537 nan 8.280 nan 0.000 0.438 16 Q N 3.701 123.416 119.800 -0.143 0.000 2.314 16 Q HA 0.406 4.747 4.340 0.001 0.000 0.257 16 Q C 0.398 176.487 176.000 0.148 0.000 0.975 16 Q CA 0.558 56.360 55.803 -0.002 0.000 0.933 16 Q CB 1.468 30.155 28.738 -0.085 0.000 1.195 16 Q HN 0.929 nan 8.270 nan 0.000 0.426 17 G N 2.390 111.369 108.800 0.299 0.000 2.887 17 G HA2 0.429 4.390 3.960 0.001 0.000 0.211 17 G HA3 0.429 4.390 3.960 0.001 0.000 0.211 17 G C 0.655 175.682 174.900 0.212 0.000 1.152 17 G CA 0.324 45.664 45.100 0.399 0.000 0.769 17 G HN 1.123 nan 8.290 nan 0.000 0.541 18 G N 0.555 109.436 108.800 0.135 0.000 2.562 18 G HA2 -0.259 3.702 3.960 0.001 0.000 0.250 18 G HA3 -0.259 3.702 3.960 0.001 0.000 0.250 18 G C -0.379 174.591 174.900 0.118 0.000 1.269 18 G CA -0.299 44.860 45.100 0.099 0.000 0.919 18 G HN 0.441 nan 8.290 nan 0.000 0.574 19 N N 0.514 119.268 118.700 0.090 0.000 2.520 19 N HA 0.513 5.254 4.740 0.001 0.000 0.273 19 N C 0.435 175.995 175.510 0.084 0.000 1.155 19 N CA 0.597 53.702 53.050 0.092 0.000 0.967 19 N CB 1.530 40.055 38.487 0.062 0.000 1.092 19 N HN 1.488 nan 8.380 nan 0.000 0.457 20 V N -1.299 118.666 119.914 0.086 0.000 3.114 20 V HA 0.703 4.824 4.120 0.001 0.000 0.308 20 V C -0.464 175.643 176.094 0.022 0.000 1.168 20 V CA -0.963 61.354 62.300 0.029 0.000 1.015 20 V CB 1.795 33.586 31.823 -0.053 0.000 1.050 20 V HN 0.296 nan 8.190 nan 0.000 0.433 21 V N 3.286 123.197 119.914 -0.005 0.000 2.919 21 V HA 0.555 4.676 4.120 0.001 0.000 0.316 21 V C 1.024 177.101 176.094 -0.028 0.000 1.077 21 V CA -0.146 62.152 62.300 -0.003 0.000 0.977 21 V CB 1.962 33.787 31.823 0.003 0.000 1.039 21 V HN 1.295 nan 8.190 nan 0.000 0.441 22 I N 2.354 122.910 120.570 -0.023 0.000 3.241 22 I HA 0.021 4.192 4.170 0.001 0.000 0.280 22 I C 1.517 177.618 176.117 -0.025 0.000 1.320 22 I CA 1.953 63.234 61.300 -0.032 0.000 1.413 22 I CB -1.315 36.673 38.000 -0.021 0.000 1.060 22 I HN 0.749 nan 8.210 nan 0.000 0.500 23 T N -3.003 111.538 114.554 -0.021 0.000 3.081 23 T HA 0.230 4.581 4.350 0.001 0.000 0.250 23 T C 0.823 175.507 174.700 -0.025 0.000 1.100 23 T CA -0.051 62.037 62.100 -0.020 0.000 1.038 23 T CB -0.253 68.607 68.868 -0.013 0.000 0.962 23 T HN 0.534 nan 8.240 nan 0.000 0.516 24 Q N 0.722 120.503 119.800 -0.031 0.000 2.180 24 Q HA 0.553 4.894 4.340 0.001 0.000 0.241 24 Q C -0.422 175.551 176.000 -0.046 0.000 0.970 24 Q CA -0.817 54.965 55.803 -0.035 0.000 0.919 24 Q CB 1.407 30.127 28.738 -0.030 0.000 1.222 24 Q HN 0.189 nan 8.270 nan 0.000 0.482 25 R N 1.887 122.356 120.500 -0.050 0.000 2.477 25 R HA 0.301 4.642 4.340 0.001 0.000 0.285 25 R C -2.407 173.856 176.300 -0.062 0.000 1.415 25 R CA -1.674 54.392 56.100 -0.056 0.000 1.446 25 R CB 0.789 31.050 30.300 -0.065 0.000 1.110 25 R HN 0.445 nan 8.270 nan 0.000 0.590 26 P HA -0.104 nan 4.420 nan 0.000 0.265 26 P C -0.794 176.530 177.300 0.041 0.000 1.193 26 P CA 0.177 63.325 63.100 0.081 0.000 0.765 26 P CB 0.792 32.602 31.700 0.183 0.000 0.823 27 Q N 2.559 122.347 119.800 -0.020 0.000 2.180 27 Q HA 0.713 5.054 4.340 0.001 0.000 0.241 27 Q C -0.953 174.867 176.000 -0.300 0.000 0.970 27 Q CA -0.775 54.880 55.803 -0.247 0.000 0.919 27 Q CB 1.239 29.803 28.738 -0.290 0.000 1.222 27 Q HN 0.448 nan 8.270 nan 0.000 0.482 28 F N -1.664 117.894 119.950 -0.654 0.000 2.619 28 F HA 0.656 5.183 4.527 0.001 0.000 0.308 28 F C -1.658 173.686 175.800 -0.759 0.000 1.097 28 F CA -1.471 55.807 58.000 -1.203 0.000 0.953 28 F CB 1.115 39.499 39.000 -1.027 0.000 1.287 28 F HN 0.445 nan 8.300 nan 0.000 0.446 29 I N 2.217 122.481 120.570 -0.510 0.000 2.354 29 I HA 0.385 4.555 4.170 0.001 0.000 0.292 29 I C -0.438 175.775 176.117 0.160 0.000 0.989 29 I CA -0.580 60.674 61.300 -0.077 0.000 1.188 29 I CB 2.074 40.139 38.000 0.108 0.000 1.342 29 I HN 0.685 nan 8.210 nan 0.000 0.457 30 T N 4.776 119.391 114.554 0.102 0.000 2.756 30 T HA 0.337 4.688 4.350 0.001 0.000 0.290 30 T C -0.163 174.631 174.700 0.156 0.000 0.985 30 T CA -0.346 61.850 62.100 0.159 0.000 0.955 30 T CB 0.900 69.806 68.868 0.063 0.000 0.930 30 T HN 0.503 nan 8.240 nan 0.000 0.451 31 S N 2.708 118.554 115.700 0.244 0.000 2.537 31 S HA 0.449 4.920 4.470 0.001 0.000 0.301 31 S C -0.907 173.921 174.600 0.379 0.000 1.092 31 S CA -0.884 57.491 58.200 0.291 0.000 1.048 31 S CB 1.126 64.477 63.200 0.251 0.000 1.053 31 S HN 0.696 nan 8.310 nan 0.000 0.501 32 W N 3.920 125.386 121.300 0.277 0.000 2.345 32 W HA 0.345 5.005 4.660 0.001 0.000 0.308 32 W C -0.795 175.874 176.519 0.250 0.000 1.273 32 W CA -0.453 57.088 57.345 0.326 0.000 1.243 32 W CB 0.316 30.054 29.460 0.464 0.000 1.260 32 W HN 0.570 nan 8.180 nan 0.000 0.509 33 R N 6.751 127.258 120.500 0.011 0.000 2.360 33 R HA 0.306 4.647 4.340 0.001 0.000 0.318 33 R C -2.196 174.107 176.300 0.005 0.000 0.950 33 R CA -1.711 54.435 56.100 0.077 0.000 0.837 33 R CB 1.456 31.787 30.300 0.051 0.000 1.165 33 R HN 0.193 nan 8.270 nan 0.000 0.458 34 P HA 0.124 nan 4.420 nan 0.000 0.266 34 P C -0.126 177.220 177.300 0.077 0.000 1.195 34 P CA 0.151 63.364 63.100 0.189 0.000 0.768 34 P CB 1.025 32.849 31.700 0.207 0.000 0.838 35 G N 1.481 110.315 108.800 0.056 0.000 2.341 35 G HA2 0.329 4.290 3.960 0.001 0.000 0.299 35 G HA3 0.329 4.290 3.960 0.001 0.000 0.299 35 G C -1.630 173.283 174.900 0.022 0.000 1.274 35 G CA -0.671 44.445 45.100 0.026 0.000 0.853 35 G HN 0.323 nan 8.290 nan 0.000 0.493 36 I N 1.632 122.210 120.570 0.014 0.000 2.441 36 I HA 0.557 4.728 4.170 0.001 0.000 0.287 36 I C 0.887 177.015 176.117 0.019 0.000 1.049 36 I CA -0.444 60.869 61.300 0.022 0.000 1.381 36 I CB 0.550 38.564 38.000 0.024 0.000 1.409 36 I HN 0.749 nan 8.210 nan 0.000 0.523 37 A N 5.451 128.298 122.820 0.045 0.000 2.356 37 A HA 0.815 5.136 4.320 0.001 0.000 0.323 37 A C -0.179 177.485 177.584 0.133 0.000 1.119 37 A CA -0.434 51.646 52.037 0.071 0.000 0.790 37 A CB 1.133 20.191 19.000 0.096 0.000 1.273 37 A HN 0.676 nan 8.150 nan 0.000 0.452 38 T N 1.232 115.846 114.554 0.100 0.000 2.807 38 T HA 0.449 4.800 4.350 0.001 0.000 0.279 38 T C -0.212 174.519 174.700 0.051 0.000 0.993 38 T CA -0.355 61.798 62.100 0.089 0.000 0.970 38 T CB 1.300 70.199 68.868 0.051 0.000 0.950 38 T HN 0.473 nan 8.240 nan 0.000 0.441 39 V N 4.135 124.043 119.914 -0.009 0.000 2.529 39 V HA 0.163 4.284 4.120 0.001 0.000 0.292 39 V C 1.576 177.678 176.094 0.013 0.000 1.028 39 V CA 0.535 62.757 62.300 -0.130 0.000 1.074 39 V CB 0.548 32.242 31.823 -0.214 0.000 0.958 39 V HN 1.189 nan 8.190 nan 0.000 0.481 40 T N -0.073 114.556 114.554 0.125 0.000 3.043 40 T HA 0.227 4.578 4.350 0.001 0.000 0.272 40 T C -0.407 174.455 174.700 0.269 0.000 0.990 40 T CA -0.332 61.876 62.100 0.179 0.000 0.897 40 T CB 0.089 69.087 68.868 0.216 0.000 1.111 40 T HN 0.638 nan 8.240 nan 0.000 0.529 41 W N 2.104 123.418 121.300 0.024 0.000 3.464 41 W HA 0.527 5.188 4.660 0.002 0.000 0.292 41 W C -2.444 174.062 176.519 -0.022 0.000 1.262 41 W CA -0.637 56.704 57.345 -0.007 0.000 1.202 41 W CB 1.042 30.485 29.460 -0.028 0.000 1.334 41 W HN 0.292 nan 8.180 nan 0.000 0.561 42 N N 2.799 121.019 118.700 -0.800 0.000 2.927 42 N HA 0.476 5.217 4.740 0.001 0.000 0.248 42 N C -2.065 172.652 175.510 -1.320 0.000 1.443 42 N CA -0.893 51.659 53.050 -0.830 0.000 0.870 42 N CB 2.171 40.439 38.487 -0.365 0.000 1.444 42 N HN 0.541 nan 8.380 nan 0.000 0.519 43 Q N 0.565 119.837 119.800 -0.881 0.000 2.334 43 Q HA 0.582 4.923 4.340 0.001 0.000 0.249 43 Q C -2.013 173.783 176.000 -0.339 0.000 0.909 43 Q CA -0.549 54.877 55.803 -0.628 0.000 0.823 43 Q CB 0.943 29.332 28.738 -0.582 0.000 1.353 43 Q HN 0.868 nan 8.270 nan 0.000 0.433 44 c N 3.045 121.505 118.600 -0.233 0.000 2.783 44 c HA 0.548 5.118 4.570 0.001 0.000 0.312 44 c C 0.316 174.352 174.090 -0.091 0.000 1.182 44 c CA -0.710 55.543 56.329 -0.127 0.000 1.432 44 c CB 1.548 43.976 42.510 -0.137 0.000 1.933 44 c HN 1.001 nan 8.230 nan 0.000 0.473 45 N N -0.031 118.657 118.700 -0.020 0.000 2.116 45 N HA 0.217 4.958 4.740 0.001 0.000 0.230 45 N C 0.121 175.611 175.510 -0.034 0.000 1.326 45 N CA 0.138 53.181 53.050 -0.011 0.000 0.867 45 N CB 0.264 38.779 38.487 0.047 0.000 1.174 45 N HN 0.822 nan 8.380 nan 0.000 0.506 46 G N 0.677 109.393 108.800 -0.139 0.000 2.736 46 G HA2 0.592 4.553 3.960 0.001 0.000 0.229 46 G HA3 0.592 4.553 3.960 0.001 0.000 0.229 46 G C -2.549 171.929 174.900 -0.703 0.000 1.380 46 G CA -1.241 43.491 45.100 -0.614 0.000 1.040 46 G HN 0.116 nan 8.290 nan 0.000 0.568 47 P HA 0.188 nan 4.420 nan 0.000 0.274 47 P C 0.038 177.030 177.300 -0.513 0.000 1.237 47 P CA -0.082 62.645 63.100 -0.622 0.000 0.793 47 P CB 2.418 33.755 31.700 -0.606 0.000 0.977 48 E N 0.490 120.451 120.200 -0.398 0.000 2.122 48 E HA 0.014 4.365 4.350 0.001 0.000 0.190 48 E C -0.310 175.880 176.600 -0.684 0.000 0.977 48 E CA 0.555 56.610 56.400 -0.575 0.000 0.820 48 E CB 0.066 29.350 29.700 -0.693 0.000 0.770 48 E HN 0.426 nan 8.360 nan 0.000 0.462 49 F N -0.114 119.730 119.950 -0.176 0.000 2.551 49 F HA 0.570 5.098 4.527 0.001 0.000 0.316 49 F C -0.286 175.450 175.800 -0.108 0.000 1.089 49 F CA -1.163 56.756 58.000 -0.134 0.000 0.915 49 F CB 1.917 40.879 39.000 -0.063 0.000 1.186 49 F HN -0.160 nan 8.300 nan 0.000 0.456 50 A N 1.188 124.068 122.820 0.099 0.000 2.260 50 A HA 0.456 4.777 4.320 0.001 0.000 0.314 50 A C 0.084 177.800 177.584 0.221 0.000 1.257 50 A CA -0.604 51.530 52.037 0.161 0.000 0.871 50 A CB 0.254 19.314 19.000 0.099 0.000 1.166 50 A HN 0.785 nan 8.150 nan 0.000 0.522 51 D N 1.676 122.252 120.400 0.293 0.000 2.339 51 D HA 0.274 4.915 4.640 0.001 0.000 0.217 51 D C 1.071 177.389 176.300 0.031 0.000 1.050 51 D CA 0.844 54.947 54.000 0.172 0.000 0.856 51 D CB 0.138 41.075 40.800 0.228 0.000 0.922 51 D HN 1.190 nan 8.370 nan 0.000 0.518 52 G N -0.128 108.739 108.800 0.111 0.000 2.259 52 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 52 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 52 G C 0.762 175.637 174.900 -0.041 0.000 1.001 52 G CA 0.031 45.118 45.100 -0.022 0.000 0.627 52 G HN 0.362 nan 8.290 nan 0.000 0.501 53 F N -0.146 119.808 119.950 0.006 0.000 2.743 53 F HA 0.407 4.935 4.527 0.001 0.000 0.297 53 F C 0.992 176.621 175.800 -0.286 0.000 1.131 53 F CA -0.231 57.574 58.000 -0.325 0.000 1.426 53 F CB 0.235 38.766 39.000 -0.781 0.000 1.116 53 F HN 0.170 nan 8.300 nan 0.000 0.583 54 W N 0.027 121.638 121.300 0.518 0.000 2.736 54 W HA 0.679 5.340 4.660 0.001 0.000 0.335 54 W C -0.347 176.108 176.519 -0.107 0.000 1.059 54 W CA -1.344 56.189 57.345 0.312 0.000 1.226 54 W CB 0.863 30.485 29.460 0.270 0.000 1.416 54 W HN -0.316 nan 8.180 nan 0.000 0.505 55 A N 2.578 125.203 122.820 -0.324 0.000 2.302 55 A HA 0.829 5.150 4.320 0.001 0.000 0.285 55 A C -1.300 176.129 177.584 -0.259 0.000 1.105 55 A CA -0.223 51.261 52.037 -0.921 0.000 0.816 55 A CB 0.264 18.542 19.000 -1.204 0.000 1.067 55 A HN 0.774 nan 8.150 nan 0.000 0.489 56 Y N -1.850 118.198 120.300 -0.420 0.000 2.705 56 Y HA 0.732 5.283 4.550 0.001 0.000 0.332 56 Y C -1.670 173.945 175.900 -0.475 0.000 1.221 56 Y CA -1.673 56.287 58.100 -0.235 0.000 1.059 56 Y CB 0.876 39.412 38.460 0.127 0.000 1.298 56 Y HN 0.510 nan 8.280 nan 0.000 0.459 57 Y N 0.596 120.894 120.300 -0.004 0.000 2.393 57 Y HA 0.684 5.235 4.550 0.001 0.000 0.341 57 Y C -0.220 175.669 175.900 -0.018 0.000 0.988 57 Y CA -1.141 56.887 58.100 -0.120 0.000 1.078 57 Y CB 2.046 40.359 38.460 -0.244 0.000 1.203 57 Y HN 0.410 nan 8.280 nan 0.000 0.453 58 R N 1.743 122.267 120.500 0.040 0.000 2.407 58 R HA 0.415 4.756 4.340 0.001 0.000 0.303 58 R C -0.797 175.376 176.300 -0.212 0.000 0.981 58 R CA -0.792 55.256 56.100 -0.085 0.000 0.905 58 R CB 1.501 31.586 30.300 -0.358 0.000 1.099 58 R HN 0.652 nan 8.270 nan 0.000 0.459 59 E N 3.488 123.611 120.200 -0.128 0.000 2.283 59 E HA 0.195 4.545 4.350 0.001 0.000 0.258 59 E C -1.444 175.332 176.600 0.294 0.000 0.893 59 E CA -0.422 56.007 56.400 0.050 0.000 0.798 59 E CB 1.005 30.810 29.700 0.176 0.000 1.242 59 E HN 0.591 nan 8.360 nan 0.000 0.414 60 Y N 4.398 124.701 120.300 0.004 0.000 2.352 60 Y HA 0.537 5.088 4.550 0.001 0.000 0.339 60 Y C 0.215 176.211 175.900 0.161 0.000 0.992 60 Y CA -1.243 56.893 58.100 0.061 0.000 1.100 60 Y CB 1.710 40.139 38.460 -0.052 0.000 1.192 60 Y HN 0.346 nan 8.280 nan 0.000 0.458 61 I N 2.997 123.857 120.570 0.485 0.000 2.478 61 I HA 0.426 4.597 4.170 0.001 0.000 0.287 61 I C -0.423 175.975 176.117 0.468 0.000 1.042 61 I CA -0.751 60.802 61.300 0.420 0.000 1.067 61 I CB 1.812 40.023 38.000 0.352 0.000 1.233 61 I HN 0.625 nan 8.210 nan 0.000 0.431 62 A N 5.717 128.673 122.820 0.227 0.000 2.354 62 A HA 0.614 4.935 4.320 0.001 0.000 0.269 62 A C -1.566 176.291 177.584 0.455 0.000 1.109 62 A CA 0.063 52.165 52.037 0.109 0.000 0.800 62 A CB 0.326 18.620 19.000 -1.177 0.000 1.045 62 A HN 0.692 nan 8.150 nan 0.000 0.489 63 W N 0.471 122.125 121.300 0.591 0.000 2.844 63 W HA 0.577 5.238 4.660 0.001 0.000 0.340 63 W C -1.015 175.827 176.519 0.540 0.000 1.093 63 W CA -0.345 57.348 57.345 0.580 0.000 1.212 63 W CB 2.330 32.112 29.460 0.537 0.000 1.422 63 W HN 0.450 nan 8.180 nan 0.000 0.515 64 V N 3.251 123.532 119.914 0.612 0.000 2.668 64 V HA 0.510 4.631 4.120 0.001 0.000 0.304 64 V C -1.095 175.306 176.094 0.512 0.000 1.071 64 V CA -1.017 61.569 62.300 0.477 0.000 0.894 64 V CB 1.776 33.672 31.823 0.122 0.000 1.008 64 V HN 0.269 nan 8.190 nan 0.000 0.425 65 V N 5.466 125.635 119.914 0.425 0.000 2.407 65 V HA 0.552 4.672 4.120 0.001 0.000 0.291 65 V C -0.905 175.323 176.094 0.224 0.000 1.018 65 V CA -0.492 61.906 62.300 0.164 0.000 0.842 65 V CB 1.637 33.463 31.823 0.006 0.000 0.996 65 V HN 0.702 nan 8.190 nan 0.000 0.426 66 F N 7.484 127.472 119.950 0.063 0.000 2.540 66 F HA 0.705 5.233 4.527 0.001 0.000 0.317 66 F C -2.242 173.572 175.800 0.025 0.000 1.104 66 F CA -2.324 55.722 58.000 0.077 0.000 0.913 66 F CB 2.991 42.065 39.000 0.123 0.000 1.170 66 F HN 0.319 nan 8.300 nan 0.000 0.450 67 P HA 0.086 nan 4.420 nan 0.000 0.271 67 P C -0.744 176.611 177.300 0.091 0.000 1.218 67 P CA -0.080 62.960 63.100 -0.100 0.000 0.780 67 P CB 1.143 32.721 31.700 -0.203 0.000 0.901 68 K N 0.961 121.336 120.400 -0.043 0.000 2.379 68 K HA 0.083 4.404 4.320 0.001 0.000 0.194 68 K C 0.988 177.614 176.600 0.044 0.000 1.031 68 K CA 0.583 56.866 56.287 -0.007 0.000 1.037 68 K CB 0.353 32.702 32.500 -0.250 0.000 0.824 68 K HN 0.400 nan 8.250 nan 0.000 0.516 69 K N 0.726 121.103 120.400 -0.039 0.000 2.527 69 K HA 0.349 4.670 4.320 0.001 0.000 0.260 69 K C -1.829 174.706 176.600 -0.109 0.000 0.937 69 K CA -0.584 55.630 56.287 -0.121 0.000 0.826 69 K CB 2.404 34.778 32.500 -0.210 0.000 1.359 69 K HN -0.139 nan 8.250 nan 0.000 0.434 73 Q N 1.135 121.022 119.800 0.145 0.000 2.096 73 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 73 Q C 1.536 177.595 176.000 0.099 0.000 0.982 73 Q CA 2.386 58.238 55.803 0.081 0.000 0.850 73 Q CB -0.338 28.421 28.738 0.034 0.000 0.901 73 Q HN 0.809 nan 8.270 nan 0.000 0.422 74 N N -1.601 117.207 118.700 0.181 0.000 2.421 74 N HA 0.094 4.835 4.740 0.001 0.000 0.201 74 N C 0.489 176.119 175.510 0.200 0.000 1.198 74 N CA 0.331 53.506 53.050 0.208 0.000 0.838 74 N CB 0.441 39.090 38.487 0.269 0.000 1.011 74 N HN 0.315 nan 8.380 nan 0.000 0.463 75 G N -0.408 108.455 108.800 0.105 0.000 2.132 75 G HA2 -0.276 3.684 3.960 0.001 0.000 0.228 75 G HA3 -0.276 3.684 3.960 0.001 0.000 0.228 75 G C -0.747 173.982 174.900 -0.285 0.000 1.000 75 G CA -0.213 44.831 45.100 -0.093 0.000 0.693 75 G HN 0.417 nan 8.290 nan 0.000 0.515 76 Y N 0.579 120.914 120.300 0.058 0.000 2.409 76 Y HA 0.583 5.134 4.550 0.002 0.000 0.339 76 Y C -1.818 174.078 175.900 -0.007 0.000 1.033 76 Y CA -2.489 55.636 58.100 0.042 0.000 1.094 76 Y CB 2.178 40.678 38.460 0.068 0.000 1.210 76 Y HN 0.017 nan 8.280 nan 0.000 0.456 77 P HA 0.255 nan 4.420 nan 0.000 0.286 77 P C -1.088 176.093 177.300 -0.198 0.000 1.269 77 P CA -0.041 62.967 63.100 -0.154 0.000 0.787 77 P CB 1.319 32.843 31.700 -0.294 0.000 0.920 78 L N 3.879 124.974 121.223 -0.214 0.000 2.329 78 L HA 0.472 4.813 4.340 0.001 0.000 0.279 78 L C -0.030 176.691 176.870 -0.250 0.000 1.014 78 L CA -0.906 53.888 54.840 -0.076 0.000 0.814 78 L CB 0.958 43.076 42.059 0.098 0.000 1.257 78 L HN 0.258 nan 8.230 nan 0.000 0.424 79 F N 3.230 123.231 119.950 0.086 0.000 2.385 79 F HA 0.451 4.979 4.527 0.002 0.000 0.360 79 F C 0.359 176.223 175.800 0.107 0.000 1.122 79 F CA -0.406 57.645 58.000 0.085 0.000 1.090 79 F CB 0.919 39.956 39.000 0.063 0.000 1.150 79 F HN 0.196 nan 8.300 nan 0.000 0.472 80 I N 3.839 124.565 120.570 0.260 0.000 2.342 80 I HA 0.277 4.448 4.170 0.001 0.000 0.291 80 I C -0.245 176.084 176.117 0.354 0.000 1.010 80 I CA -0.211 61.241 61.300 0.254 0.000 1.308 80 I CB 0.933 39.090 38.000 0.262 0.000 1.400 80 I HN 0.600 nan 8.210 nan 0.000 0.488 81 E N 4.887 125.224 120.200 0.228 0.000 2.288 81 E HA 0.462 4.813 4.350 0.001 0.000 0.268 81 E C -1.224 175.407 176.600 0.053 0.000 0.885 81 E CA -0.978 55.550 56.400 0.214 0.000 0.767 81 E CB 2.913 32.692 29.700 0.131 0.000 1.220 81 E HN 0.224 nan 8.360 nan 0.000 0.427 82 V N 2.812 122.659 119.914 -0.112 0.000 2.530 82 V HA -0.007 4.114 4.120 0.001 0.000 0.282 82 V C 0.944 176.907 176.094 -0.218 0.000 1.048 82 V CA 0.185 62.270 62.300 -0.358 0.000 0.997 82 V CB 0.692 32.296 31.823 -0.364 0.000 0.987 82 V HN 0.793 nan 8.190 nan 0.000 0.477 83 H N 4.297 123.111 119.070 -0.427 0.000 2.460 83 H HA 0.211 4.768 4.556 0.002 0.000 0.297 83 H C 0.304 175.467 175.328 -0.275 0.000 1.023 83 H CA 0.338 56.209 56.048 -0.295 0.000 1.321 83 H CB 0.870 30.454 29.762 -0.296 0.000 1.455 83 H HN 0.616 nan 8.280 nan 0.000 0.539 84 N N 0.786 119.207 118.700 -0.465 0.000 2.571 84 N HA 0.021 4.762 4.740 0.001 0.000 0.286 84 N C -0.077 175.187 175.510 -0.410 0.000 1.138 84 N CA -0.296 52.500 53.050 -0.424 0.000 0.859 84 N CB 1.503 39.756 38.487 -0.391 0.000 1.414 84 N HN 0.412 nan 8.380 nan 0.000 0.529 85 K N 2.064 122.280 120.400 -0.306 0.000 2.444 85 K HA 0.249 4.569 4.320 0.001 0.000 0.193 85 K C 1.040 177.618 176.600 -0.036 0.000 1.024 85 K CA 0.391 56.515 56.287 -0.271 0.000 1.077 85 K CB -0.020 32.455 32.500 -0.041 0.000 0.833 85 K HN 0.541 nan 8.250 nan 0.000 0.517 86 G N 1.969 110.733 108.800 -0.060 0.000 2.596 86 G HA2 -0.449 3.512 3.960 0.001 0.000 0.295 86 G HA3 -0.449 3.512 3.960 0.001 0.000 0.295 86 G C 0.700 175.614 174.900 0.022 0.000 1.240 86 G CA 0.974 46.073 45.100 -0.002 0.000 0.985 86 G HN 0.556 nan 8.290 nan 0.000 0.555 87 S N -0.721 114.969 115.700 -0.016 0.000 2.593 87 S HA 0.212 4.683 4.470 0.001 0.000 0.217 87 S C 0.601 175.180 174.600 -0.036 0.000 0.966 87 S CA 0.504 58.667 58.200 -0.061 0.000 0.914 87 S CB -0.063 63.056 63.200 -0.135 0.000 0.776 87 S HN 0.541 nan 8.310 nan 0.000 0.523 88 W N 2.535 123.832 121.300 -0.004 0.000 2.181 88 W HA 0.410 5.071 4.660 0.001 0.000 0.335 88 W C 0.891 177.470 176.519 0.100 0.000 1.310 88 W CA -0.217 57.162 57.345 0.056 0.000 1.226 88 W CB 0.474 29.968 29.460 0.057 0.000 1.155 88 W HN 0.085 nan 8.180 nan 0.000 0.565 89 S N 2.946 118.860 115.700 0.357 0.000 2.400 89 S HA 0.072 4.543 4.470 0.001 0.000 0.295 89 S C -0.239 174.501 174.600 0.235 0.000 1.113 89 S CA -0.627 57.699 58.200 0.210 0.000 1.064 89 S CB 0.010 63.270 63.200 0.100 0.000 0.990 89 S HN 0.456 nan 8.310 nan 0.000 0.502 90 E N 4.497 124.807 120.200 0.183 0.000 2.105 90 E HA 0.206 4.556 4.350 0.001 0.000 0.285 90 E C -0.176 176.406 176.600 -0.031 0.000 1.055 90 E CA -0.173 56.245 56.400 0.030 0.000 0.843 90 E CB 0.425 30.156 29.700 0.052 0.000 1.067 90 E HN 0.727 nan 8.360 nan 0.000 0.398 91 E N 3.277 123.433 120.200 -0.072 0.000 2.370 91 E HA 0.198 4.549 4.350 0.001 0.000 0.259 91 E C -0.350 176.062 176.600 -0.312 0.000 0.947 91 E CA -1.178 55.140 56.400 -0.137 0.000 0.809 91 E CB 0.888 30.551 29.700 -0.062 0.000 1.300 91 E HN 0.615 nan 8.360 nan 0.000 0.419 92 N N 0.976 119.337 118.700 -0.564 0.000 2.714 92 N HA -0.233 4.508 4.740 0.001 0.000 0.252 92 N C 0.781 176.096 175.510 -0.326 0.000 1.014 92 N CA 0.454 53.054 53.050 -0.750 0.000 0.735 92 N CB -0.502 36.958 38.487 -1.712 0.000 0.924 92 N HN 0.671 nan 8.380 nan 0.000 0.540 93 T N -4.016 110.430 114.554 -0.180 0.000 2.897 93 T HA -0.076 4.274 4.350 0.001 0.000 0.271 93 T C 1.933 176.589 174.700 -0.073 0.000 1.084 93 T CA 1.394 63.449 62.100 -0.077 0.000 1.123 93 T CB -0.424 68.419 68.868 -0.042 0.000 0.865 93 T HN 0.392 nan 8.240 nan 0.000 0.496 94 G N 1.002 109.741 108.800 -0.102 0.000 2.509 94 G HA2 -0.063 3.898 3.960 0.001 0.000 0.218 94 G HA3 -0.063 3.898 3.960 0.001 0.000 0.218 94 G C 0.450 175.312 174.900 -0.063 0.000 1.124 94 G CA 0.010 45.064 45.100 -0.076 0.000 0.776 94 G HN 0.607 nan 8.290 nan 0.000 0.547 95 D N 0.039 120.405 120.400 -0.058 0.000 2.488 95 D HA 0.000 4.641 4.640 0.001 0.000 0.238 95 D C 0.814 177.094 176.300 -0.034 0.000 1.138 95 D CA 0.136 54.135 54.000 -0.002 0.000 0.873 95 D CB 0.357 41.258 40.800 0.169 0.000 1.183 95 D HN 0.220 nan 8.370 nan 0.000 0.458 96 N N 2.026 120.708 118.700 -0.029 0.000 2.409 96 N HA -0.076 4.665 4.740 0.001 0.000 0.179 96 N C 0.406 175.873 175.510 -0.072 0.000 1.032 96 N CA 0.369 53.393 53.050 -0.045 0.000 0.898 96 N CB 0.535 39.009 38.487 -0.021 0.000 0.971 96 N HN 0.443 nan 8.380 nan 0.000 0.441 97 D N -0.691 119.667 120.400 -0.070 0.000 2.423 97 D HA 0.151 4.792 4.640 0.001 0.000 0.212 97 D C -0.132 176.066 176.300 -0.170 0.000 1.060 97 D CA 0.543 54.484 54.000 -0.098 0.000 0.872 97 D CB 0.765 41.531 40.800 -0.058 0.000 1.012 97 D HN -0.032 nan 8.370 nan 0.000 0.503 98 S N -0.496 115.074 115.700 -0.217 0.000 2.564 98 S HA 0.457 4.928 4.470 0.001 0.000 0.274 98 S C -1.057 173.231 174.600 -0.520 0.000 1.124 98 S CA -0.718 57.256 58.200 -0.377 0.000 0.869 98 S CB 1.767 64.664 63.200 -0.505 0.000 1.105 98 S HN 0.001 nan 8.310 nan 0.000 0.472 99 Y N 0.627 120.743 120.300 -0.308 0.000 2.376 99 Y HA 0.617 5.168 4.550 0.001 0.000 0.325 99 Y C -0.507 174.989 175.900 -0.673 0.000 1.199 99 Y CA -0.501 57.386 58.100 -0.354 0.000 1.206 99 Y CB 0.836 39.160 38.460 -0.226 0.000 1.229 99 Y HN 0.523 nan 8.280 nan 0.000 0.480 100 F N 2.364 122.151 119.950 -0.271 0.000 2.539 100 F HA 0.462 4.990 4.527 0.001 0.000 0.328 100 F C -1.282 174.300 175.800 -0.363 0.000 1.148 100 F CA -1.055 56.880 58.000 -0.107 0.000 0.940 100 F CB 0.841 39.858 39.000 0.028 0.000 1.194 100 F HN 0.213 nan 8.300 nan 0.000 0.438 101 F N 4.181 124.256 119.950 0.207 0.000 2.482 101 F HA 0.734 5.262 4.527 0.001 0.000 0.331 101 F C -0.773 175.130 175.800 0.172 0.000 1.115 101 F CA -0.949 57.114 58.000 0.106 0.000 0.955 101 F CB 1.609 40.460 39.000 -0.249 0.000 1.136 101 F HN 0.106 nan 8.300 nan 0.000 0.452 102 L N 3.086 124.541 121.223 0.386 0.000 2.388 102 L HA 0.651 4.992 4.340 0.001 0.000 0.264 102 L C -0.835 176.176 176.870 0.236 0.000 0.998 102 L CA -0.848 54.073 54.840 0.135 0.000 0.817 102 L CB 2.069 43.914 42.059 -0.357 0.000 1.338 102 L HN 0.353 nan 8.230 nan 0.000 0.414 103 K N 0.924 121.353 120.400 0.049 0.000 2.705 103 K HA 0.624 4.945 4.320 0.001 0.000 0.238 103 K C -0.577 176.099 176.600 0.126 0.000 0.996 103 K CA -0.270 55.968 56.287 -0.082 0.000 1.007 103 K CB 1.293 33.462 32.500 -0.551 0.000 1.206 103 K HN 0.637 nan 8.250 nan 0.000 0.488 104 G N 3.802 112.697 108.800 0.158 0.000 2.393 104 G HA2 0.291 4.252 3.960 0.001 0.000 0.311 104 G HA3 0.291 4.252 3.960 0.001 0.000 0.311 104 G C -0.054 175.095 174.900 0.415 0.000 1.067 104 G CA -0.435 44.819 45.100 0.257 0.000 1.000 104 G HN 0.747 nan 8.290 nan 0.000 0.422 105 Y N 0.466 120.976 120.300 0.350 0.000 2.481 105 Y HA 0.539 5.090 4.550 0.001 0.000 0.247 105 Y C 0.473 176.480 175.900 0.179 0.000 1.151 105 Y CA -0.865 57.425 58.100 0.317 0.000 1.238 105 Y CB 0.595 39.162 38.460 0.179 0.000 1.179 105 Y HN 0.298 nan 8.280 nan 0.000 0.524 106 K N 1.061 121.273 120.400 -0.313 0.000 2.535 106 K HA 0.436 4.756 4.320 0.001 0.000 0.251 106 K C -2.187 174.347 176.600 -0.110 0.000 0.942 106 K CA -0.605 55.371 56.287 -0.518 0.000 0.798 106 K CB 1.700 33.689 32.500 -0.851 0.000 1.267 106 K HN 0.403 nan 8.250 nan 0.000 0.434 107 W N 1.908 123.097 121.300 -0.186 0.000 3.137 107 W HA 0.427 5.087 4.660 0.001 0.000 0.324 107 W C -1.028 175.433 176.519 -0.097 0.000 1.253 107 W CA -0.817 56.454 57.345 -0.122 0.000 1.183 107 W CB 0.365 29.787 29.460 -0.062 0.000 1.424 107 W HN 0.633 nan 8.180 nan 0.000 0.566 108 D N 0.004 120.464 120.400 0.100 0.000 2.882 108 D HA -0.274 4.367 4.640 0.001 0.000 0.229 108 D C -0.199 176.135 176.300 0.056 0.000 1.167 108 D CA 1.802 55.837 54.000 0.059 0.000 0.759 108 D CB -0.947 39.915 40.800 0.103 0.000 1.088 108 D HN 0.717 nan 8.370 nan 0.000 0.425 109 E N 0.651 120.819 120.200 -0.053 0.000 2.044 109 E HA 0.169 4.520 4.350 0.001 0.000 0.282 109 E C 0.339 176.838 176.600 -0.169 0.000 1.031 109 E CA -0.635 55.685 56.400 -0.133 0.000 0.824 109 E CB 0.650 30.193 29.700 -0.262 0.000 1.076 109 E HN 0.120 nan 8.360 nan 0.000 0.395 110 R N 3.006 123.368 120.500 -0.231 0.000 2.491 110 R HA 0.416 4.757 4.340 0.001 0.000 0.283 110 R C -1.244 174.765 176.300 -0.484 0.000 1.072 110 R CA 0.164 55.900 56.100 -0.608 0.000 1.048 110 R CB 0.781 30.761 30.300 -0.533 0.000 0.983 110 R HN 0.491 nan 8.270 nan 0.000 0.450 111 A N 3.724 126.099 122.820 -0.741 0.000 2.572 111 A HA 0.488 4.809 4.320 0.001 0.000 0.295 111 A C -1.102 175.969 177.584 -0.854 0.000 1.072 111 A CA -0.734 50.941 52.037 -0.602 0.000 0.691 111 A CB 1.042 19.730 19.000 -0.522 0.000 1.291 111 A HN 0.757 nan 8.150 nan 0.000 0.404 112 F N 0.072 119.812 119.950 -0.349 0.000 2.682 112 F HA 0.172 4.700 4.527 0.001 0.000 0.308 112 F C 0.012 175.823 175.800 0.019 0.000 1.093 112 F CA -0.296 57.618 58.000 -0.143 0.000 1.244 112 F CB 0.411 39.364 39.000 -0.079 0.000 1.052 112 F HN 0.555 nan 8.300 nan 0.000 0.573 113 D N 1.969 122.461 120.400 0.154 0.000 2.662 113 D HA 0.155 4.796 4.640 0.001 0.000 0.233 113 D C 0.449 176.912 176.300 0.272 0.000 1.129 113 D CA 0.389 54.510 54.000 0.202 0.000 0.851 113 D CB 0.544 41.459 40.800 0.191 0.000 1.152 113 D HN 0.199 nan 8.370 nan 0.000 0.507 114 A N 2.442 125.361 122.820 0.165 0.000 2.445 114 A HA 0.630 4.951 4.320 0.001 0.000 0.242 114 A C 0.905 178.555 177.584 0.109 0.000 1.075 114 A CA 0.545 52.663 52.037 0.134 0.000 0.777 114 A CB 0.442 19.478 19.000 0.060 0.000 1.013 114 A HN 0.707 nan 8.150 nan 0.000 0.493 115 G N 0.459 109.312 108.800 0.088 0.000 2.320 115 G HA2 0.302 4.262 3.960 0.001 0.000 0.297 115 G HA3 0.302 4.262 3.960 0.001 0.000 0.297 115 G C -1.378 173.550 174.900 0.047 0.000 1.344 115 G CA -0.689 44.451 45.100 0.067 0.000 0.851 115 G HN 0.882 nan 8.290 nan 0.000 0.567 116 N N 0.480 119.209 118.700 0.047 0.000 2.408 116 N HA 0.291 5.032 4.740 0.001 0.000 0.257 116 N C 1.001 176.374 175.510 -0.227 0.000 1.064 116 N CA -0.494 52.510 53.050 -0.077 0.000 0.952 116 N CB 0.964 39.441 38.487 -0.016 0.000 1.093 116 N HN 0.413 nan 8.380 nan 0.000 0.490 117 L N 2.018 123.003 121.223 -0.396 0.000 2.629 117 L HA 0.241 4.582 4.340 0.001 0.000 0.230 117 L C 0.544 177.353 176.870 -0.101 0.000 1.151 117 L CA -0.095 54.445 54.840 -0.499 0.000 0.924 117 L CB 0.132 41.762 42.059 -0.715 0.000 1.137 117 L HN 0.497 nan 8.230 nan 0.000 0.457 118 c N 0.740 119.253 118.600 -0.146 0.000 3.173 118 c HA 0.196 4.767 4.570 0.001 0.000 0.209 118 c C 0.372 174.377 174.090 -0.141 0.000 1.229 118 c CA -0.644 55.624 56.329 -0.102 0.000 1.109 118 c CB -0.419 41.986 42.510 -0.174 0.000 1.833 118 c HN 0.387 nan 8.230 nan 0.000 0.626 119 Q N 2.515 122.281 119.800 -0.057 0.000 2.361 119 Q HA 0.190 4.531 4.340 0.001 0.000 0.276 119 Q C -0.007 175.930 176.000 -0.105 0.000 1.022 119 Q CA 0.837 56.607 55.803 -0.056 0.000 0.898 119 Q CB 1.186 29.960 28.738 0.060 0.000 1.246 119 Q HN 0.610 nan 8.270 nan 0.000 0.410 120 K N 2.769 123.115 120.400 -0.090 0.000 2.098 120 K HA 0.329 4.650 4.320 0.001 0.000 0.257 120 K C -2.402 174.154 176.600 -0.073 0.000 0.999 120 K CA -1.934 54.296 56.287 -0.095 0.000 0.924 120 K CB 0.076 32.529 32.500 -0.078 0.000 1.028 120 K HN 0.304 nan 8.250 nan 0.000 0.466 121 P HA -0.126 nan 4.420 nan 0.000 0.263 121 P C 0.557 177.848 177.300 -0.015 0.000 1.175 121 P CA 1.238 64.317 63.100 -0.035 0.000 0.761 121 P CB 0.406 32.090 31.700 -0.026 0.000 0.794 122 G N 1.388 110.189 108.800 0.002 0.000 2.258 122 G HA2 -0.188 3.773 3.960 0.001 0.000 0.233 122 G HA3 -0.188 3.773 3.960 0.001 0.000 0.233 122 G C 0.213 175.129 174.900 0.026 0.000 1.006 122 G CA -0.361 44.747 45.100 0.014 0.000 0.620 122 G HN 0.503 nan 8.290 nan 0.000 0.511 123 E N 1.086 121.301 120.200 0.025 0.000 2.392 123 E HA 0.548 4.899 4.350 0.001 0.000 0.259 123 E C 1.018 177.680 176.600 0.102 0.000 1.108 123 E CA 0.369 56.804 56.400 0.058 0.000 0.916 123 E CB 1.208 30.943 29.700 0.057 0.000 0.989 123 E HN 0.911 nan 8.360 nan 0.000 0.432 124 I N -2.561 118.084 120.570 0.124 0.000 3.108 124 I HA 0.730 4.900 4.170 0.001 0.000 0.312 124 I C -0.171 176.041 176.117 0.158 0.000 1.095 124 I CA -0.652 60.737 61.300 0.147 0.000 1.000 124 I CB 2.621 40.674 38.000 0.088 0.000 1.229 124 I HN 0.309 nan 8.210 nan 0.000 0.454 125 T N 1.155 115.781 114.554 0.120 0.000 2.830 125 T HA 0.324 4.675 4.350 0.001 0.000 0.322 125 T C -1.607 173.093 174.700 0.000 0.000 1.501 125 T CA -0.762 61.358 62.100 0.032 0.000 1.036 125 T CB 1.949 70.760 68.868 -0.094 0.000 1.379 125 T HN 0.867 nan 8.240 nan 0.000 0.493 126 R N 2.993 123.489 120.500 -0.006 0.000 2.265 126 R HA 0.640 4.981 4.340 0.001 0.000 0.319 126 R C -0.893 175.413 176.300 0.010 0.000 1.006 126 R CA -0.554 55.554 56.100 0.013 0.000 0.880 126 R CB 0.385 30.703 30.300 0.029 0.000 1.077 126 R HN 0.535 nan 8.270 nan 0.000 0.454 127 L N 4.795 126.044 121.223 0.044 0.000 2.265 127 L HA 0.291 4.632 4.340 0.001 0.000 0.289 127 L C 1.165 178.130 176.870 0.159 0.000 1.033 127 L CA -0.433 54.471 54.840 0.106 0.000 0.814 127 L CB 1.925 44.090 42.059 0.176 0.000 1.203 127 L HN 0.845 nan 8.230 nan 0.000 0.423 128 T N -2.280 112.363 114.554 0.148 0.000 3.069 128 T HA 0.156 4.506 4.350 0.001 0.000 0.252 128 T C 0.553 175.337 174.700 0.140 0.000 1.053 128 T CA -0.415 61.766 62.100 0.134 0.000 0.964 128 T CB 0.060 68.980 68.868 0.086 0.000 1.005 128 T HN 0.369 nan 8.240 nan 0.000 0.532 129 E N 1.892 122.198 120.200 0.175 0.000 2.404 129 E HA 0.512 4.863 4.350 0.001 0.000 0.261 129 E C -0.255 176.363 176.600 0.031 0.000 1.074 129 E CA -0.120 56.280 56.400 0.001 0.000 0.917 129 E CB 0.549 30.213 29.700 -0.060 0.000 0.965 129 E HN 0.233 nan 8.360 nan 0.000 0.433 130 K N 1.630 121.821 120.400 -0.348 0.000 2.324 130 K HA 0.533 4.854 4.320 0.001 0.000 0.253 130 K C -1.774 174.338 176.600 -0.814 0.000 0.932 130 K CA -0.411 55.731 56.287 -0.241 0.000 0.799 130 K CB 0.586 33.026 32.500 -0.101 0.000 1.154 130 K HN 0.349 nan 8.250 nan 0.000 0.425 131 F N 0.582 120.264 119.950 -0.447 0.000 2.631 131 F HA 0.322 4.849 4.527 0.001 0.000 0.328 131 F C 0.340 176.104 175.800 -0.060 0.000 1.067 131 F CA -0.843 56.879 58.000 -0.464 0.000 0.969 131 F CB 1.284 39.795 39.000 -0.814 0.000 1.332 131 F HN 0.514 nan 8.300 nan 0.000 0.490 132 D N 0.946 121.390 120.400 0.073 0.000 2.419 132 D HA 0.023 4.664 4.640 0.001 0.000 0.236 132 D C -0.500 176.057 176.300 0.430 0.000 1.165 132 D CA 0.243 54.337 54.000 0.158 0.000 0.882 132 D CB 0.528 41.321 40.800 -0.013 0.000 1.201 132 D HN 0.314 nan 8.370 nan 0.000 0.443 133 D N 0.817 121.361 120.400 0.239 0.000 2.377 133 D HA 0.332 4.972 4.640 0.001 0.000 0.245 133 D C 0.029 176.342 176.300 0.021 0.000 1.196 133 D CA 0.085 54.183 54.000 0.163 0.000 0.962 133 D CB 0.728 41.573 40.800 0.074 0.000 1.127 133 D HN 0.282 nan 8.370 nan 0.000 0.471 134 I N 1.071 121.508 120.570 -0.223 0.000 2.499 134 I HA 0.285 4.456 4.170 0.001 0.000 0.288 134 I C -0.408 175.284 176.117 -0.708 0.000 1.048 134 I CA -0.572 60.343 61.300 -0.642 0.000 1.062 134 I CB 1.809 39.122 38.000 -1.145 0.000 1.238 134 I HN 0.035 nan 8.210 nan 0.000 0.426 135 I N 5.822 125.962 120.570 -0.716 0.000 2.354 135 I HA 0.435 4.606 4.170 0.001 0.000 0.292 135 I C -0.784 174.810 176.117 -0.872 0.000 0.989 135 I CA -0.373 60.566 61.300 -0.602 0.000 1.188 135 I CB 1.135 38.976 38.000 -0.266 0.000 1.342 135 I HN 0.332 nan 8.210 nan 0.000 0.457 136 F N 4.819 124.249 119.950 -0.867 0.000 2.575 136 F HA 0.566 5.093 4.527 0.001 0.000 0.330 136 F C 0.070 175.353 175.800 -0.862 0.000 1.056 136 F CA -0.736 56.691 58.000 -0.954 0.000 0.964 136 F CB 1.803 39.919 39.000 -1.473 0.000 1.258 136 F HN 0.337 nan 8.300 nan 0.000 0.484 137 K N -0.042 120.142 120.400 -0.359 0.000 2.435 137 K HA 0.872 5.193 4.320 0.001 0.000 0.251 137 K C -2.084 174.423 176.600 -0.154 0.000 0.954 137 K CA -0.893 55.217 56.287 -0.295 0.000 0.820 137 K CB 2.338 34.691 32.500 -0.244 0.000 1.292 137 K HN 0.401 nan 8.250 nan 0.000 0.436 138 V N 0.979 120.849 119.914 -0.073 0.000 2.604 138 V HA 0.614 4.735 4.120 0.001 0.000 0.305 138 V C -0.566 175.567 176.094 0.065 0.000 1.043 138 V CA -0.899 61.433 62.300 0.053 0.000 0.888 138 V CB 1.546 33.453 31.823 0.140 0.000 0.995 138 V HN 0.976 nan 8.190 nan 0.000 0.429 139 A N 5.765 128.669 122.820 0.140 0.000 2.274 139 A HA 0.823 5.144 4.320 0.001 0.000 0.309 139 A C -0.602 177.096 177.584 0.189 0.000 1.226 139 A CA -0.425 51.683 52.037 0.118 0.000 0.853 139 A CB 0.308 19.358 19.000 0.084 0.000 1.146 139 A HN 0.811 nan 8.150 nan 0.000 0.518 140 L N 4.360 125.629 121.223 0.077 0.000 2.307 140 L HA 0.429 4.770 4.340 0.001 0.000 0.282 140 L C -1.896 175.037 176.870 0.105 0.000 1.051 140 L CA -1.957 52.920 54.840 0.061 0.000 0.804 140 L CB 1.486 43.499 42.059 -0.077 0.000 1.197 140 L HN 0.529 nan 8.230 nan 0.000 0.431 141 P HA 0.068 nan 4.420 nan 0.000 0.276 141 P C 0.218 177.566 177.300 0.079 0.000 1.230 141 P CA -0.314 62.893 63.100 0.180 0.000 0.776 141 P CB 1.501 33.374 31.700 0.288 0.000 0.888 142 A N 3.700 126.556 122.820 0.061 0.000 2.024 142 A HA -0.190 4.131 4.320 0.001 0.000 0.220 142 A C 1.437 179.036 177.584 0.026 0.000 1.164 142 A CA 1.844 53.899 52.037 0.030 0.000 0.643 142 A CB -0.996 18.019 19.000 0.026 0.000 0.806 142 A HN 0.661 nan 8.150 nan 0.000 0.451 143 D N -0.715 119.721 120.400 0.060 0.000 2.324 143 D HA 0.081 4.722 4.640 0.001 0.000 0.235 143 D C 0.415 176.650 176.300 -0.108 0.000 1.095 143 D CA -0.357 53.677 54.000 0.057 0.000 0.871 143 D CB -0.551 40.352 40.800 0.172 0.000 0.906 143 D HN 0.294 nan 8.370 nan 0.000 0.522 144 L N 1.725 122.829 121.223 -0.199 0.000 2.477 144 L HA 0.232 4.573 4.340 0.001 0.000 0.272 144 L C -2.363 174.331 176.870 -0.293 0.000 1.157 144 L CA -1.230 53.331 54.840 -0.466 0.000 0.889 144 L CB 0.236 42.137 42.059 -0.263 0.000 1.158 144 L HN -0.252 nan 8.230 nan 0.000 0.473 145 P HA 0.033 nan 4.420 nan 0.000 0.267 145 P C -0.631 176.726 177.300 0.095 0.000 1.200 145 P CA -0.317 62.744 63.100 -0.064 0.000 0.772 145 P CB 0.369 32.050 31.700 -0.032 0.000 0.855 146 L N 1.749 123.013 121.223 0.068 0.000 2.473 146 L HA 0.508 4.848 4.340 0.001 0.000 0.268 146 L C 1.338 178.262 176.870 0.091 0.000 1.215 146 L CA 1.084 55.983 54.840 0.099 0.000 0.823 146 L CB -0.843 41.246 42.059 0.049 0.000 1.099 146 L HN 0.761 nan 8.230 nan 0.000 0.483 147 G N 1.683 110.541 108.800 0.095 0.000 2.343 147 G HA2 -0.065 3.896 3.960 0.001 0.000 0.465 147 G HA3 -0.065 3.896 3.960 0.001 0.000 0.465 147 G C -1.328 173.523 174.900 -0.082 0.000 1.282 147 G CA -0.881 44.196 45.100 -0.038 0.000 0.996 147 G HN 0.496 nan 8.290 nan 0.000 0.521 148 D N 0.009 120.265 120.400 -0.239 0.000 2.304 148 D HA 0.525 5.165 4.640 0.001 0.000 0.250 148 D C -0.731 175.212 176.300 -0.595 0.000 1.107 148 D CA 0.840 54.671 54.000 -0.281 0.000 0.885 148 D CB 1.171 41.841 40.800 -0.216 0.000 1.192 148 D HN 0.275 nan 8.370 nan 0.000 0.436 149 Y N -0.069 119.900 120.300 -0.552 0.000 2.462 149 Y HA 0.275 4.825 4.550 0.001 0.000 0.346 149 Y C 0.207 175.750 175.900 -0.596 0.000 0.976 149 Y CA -0.756 56.922 58.100 -0.703 0.000 1.044 149 Y CB 2.326 39.967 38.460 -1.365 0.000 1.230 149 Y HN 0.152 nan 8.280 nan 0.000 0.455 150 S N 2.578 118.144 115.700 -0.224 0.000 2.524 150 S HA 0.534 5.004 4.470 0.001 0.000 0.227 150 S C -1.700 172.882 174.600 -0.031 0.000 1.304 150 S CA -0.527 57.596 58.200 -0.130 0.000 1.185 150 S CB -0.067 63.071 63.200 -0.103 0.000 1.104 150 S HN 0.392 nan 8.310 nan 0.000 0.475 151 V N 5.777 125.712 119.914 0.035 0.000 2.383 151 V HA 0.414 4.535 4.120 0.001 0.000 0.275 151 V C 0.187 176.335 176.094 0.091 0.000 1.036 151 V CA -0.702 61.667 62.300 0.115 0.000 0.889 151 V CB 1.167 33.139 31.823 0.249 0.000 0.985 151 V HN 0.650 nan 8.190 nan 0.000 0.459 152 K N 5.644 126.074 120.400 0.049 0.000 2.316 152 K HA 0.521 4.842 4.320 0.001 0.000 0.289 152 K C -0.731 175.869 176.600 -0.001 0.000 1.070 152 K CA -0.047 56.252 56.287 0.020 0.000 0.928 152 K CB 0.833 33.335 32.500 0.003 0.000 1.039 152 K HN 0.583 nan 8.250 nan 0.000 0.480 153 I N 6.255 126.812 120.570 -0.022 0.000 2.405 153 I HA 0.224 4.395 4.170 0.001 0.000 0.280 153 I C -2.323 173.745 176.117 -0.081 0.000 1.027 153 I CA -2.455 58.790 61.300 -0.091 0.000 1.161 153 I CB 1.298 39.207 38.000 -0.152 0.000 1.300 153 I HN 0.268 nan 8.210 nan 0.000 0.463 154 P HA 0.279 nan 4.420 nan 0.000 0.279 154 P C -1.372 175.860 177.300 -0.113 0.000 1.239 154 P CA -0.022 63.018 63.100 -0.100 0.000 0.789 154 P CB 0.487 32.126 31.700 -0.101 0.000 0.933 155 Y N -1.848 118.300 120.300 -0.253 0.000 2.670 155 Y HA 0.706 5.257 4.550 0.002 0.000 0.334 155 Y C -1.135 174.729 175.900 -0.060 0.000 1.185 155 Y CA -1.107 56.843 58.100 -0.251 0.000 1.053 155 Y CB 0.557 38.759 38.460 -0.431 0.000 1.298 155 Y HN 0.104 nan 8.280 nan 0.000 0.459 156 T N 2.550 117.193 114.554 0.149 0.000 2.824 156 T HA 0.651 5.002 4.350 0.001 0.000 0.280 156 T C -0.772 174.119 174.700 0.318 0.000 0.995 156 T CA -0.504 61.672 62.100 0.127 0.000 1.009 156 T CB 1.032 69.971 68.868 0.118 0.000 0.955 156 T HN 0.871 nan 8.240 nan 0.000 0.452 157 S N 1.302 117.145 115.700 0.238 0.000 2.541 157 S HA 0.958 5.429 4.470 0.001 0.000 0.271 157 S C -0.440 174.313 174.600 0.255 0.000 1.133 157 S CA -0.539 57.853 58.200 0.319 0.000 0.876 157 S CB 2.163 65.437 63.200 0.125 0.000 1.105 157 S HN 1.221 nan 8.310 nan 0.000 0.470 161 R N 2.838 123.485 120.500 0.244 0.000 2.343 161 R HA 0.353 4.694 4.340 0.001 0.000 0.320 161 R C -0.932 175.336 176.300 -0.053 0.000 0.956 161 R CA -0.597 55.494 56.100 -0.015 0.000 0.836 161 R CB 1.544 31.695 30.300 -0.250 0.000 1.151 161 R HN 0.527 nan 8.270 nan 0.000 0.450 162 H N 4.512 123.512 119.070 -0.116 0.000 2.587 162 H HA 0.317 4.873 4.556 0.001 0.000 0.325 162 H C -1.181 174.030 175.328 -0.194 0.000 1.012 162 H CA -0.636 55.356 56.048 -0.093 0.000 1.213 162 H CB 0.643 30.494 29.762 0.149 0.000 1.431 162 H HN 0.399 nan 8.280 nan 0.000 0.492 163 F N 3.363 123.528 119.950 0.359 0.000 2.443 163 F HA 0.652 5.180 4.527 0.002 0.000 0.335 163 F C 0.165 176.042 175.800 0.128 0.000 1.104 163 F CA -0.636 57.507 58.000 0.239 0.000 1.013 163 F CB 1.957 41.137 39.000 0.300 0.000 1.136 163 F HN 0.570 nan 8.300 nan 0.000 0.470 164 A N 0.640 123.424 122.820 -0.061 0.000 2.556 164 A HA 0.560 4.881 4.320 0.001 0.000 0.294 164 A C 0.222 177.285 177.584 -0.868 0.000 1.091 164 A CA -0.402 51.292 52.037 -0.571 0.000 0.704 164 A CB 1.197 19.775 19.000 -0.704 0.000 1.300 164 A HN 0.774 nan 8.150 nan 0.000 0.406 165 S N -0.713 114.210 115.700 -1.295 0.000 2.603 165 S HA 0.273 4.744 4.470 0.001 0.000 0.220 165 S C 0.185 174.729 174.600 -0.093 0.000 0.967 165 S CA 0.840 58.564 58.200 -0.792 0.000 0.920 165 S CB -0.897 61.679 63.200 -1.040 0.000 0.773 165 S HN 1.242 nan 8.310 nan 0.000 0.529 166 Y N -1.408 118.747 120.300 -0.243 0.000 2.615 166 Y HA 0.775 5.326 4.550 0.001 0.000 0.341 166 Y C -0.853 174.574 175.900 -0.789 0.000 1.089 166 Y CA -2.105 55.782 58.100 -0.355 0.000 1.049 166 Y CB 0.483 38.800 38.460 -0.239 0.000 1.296 166 Y HN -0.031 nan 8.280 nan 0.000 0.470 167 L N 2.537 123.231 121.223 -0.883 0.000 2.380 167 L HA 0.639 4.980 4.340 0.001 0.000 0.273 167 L C 0.964 177.668 176.870 -0.277 0.000 1.138 167 L CA 1.331 55.648 54.840 -0.872 0.000 0.832 167 L CB 0.697 42.406 42.059 -0.583 0.000 1.124 167 L HN 1.247 nan 8.230 nan 0.000 0.454 168 G N 2.943 111.618 108.800 -0.209 0.000 2.157 168 G HA2 -0.140 3.821 3.960 0.001 0.000 0.239 168 G HA3 -0.140 3.821 3.960 0.001 0.000 0.239 168 G C 0.351 175.266 174.900 0.026 0.000 0.982 168 G CA 0.051 45.139 45.100 -0.020 0.000 0.650 168 G HN 1.223 nan 8.290 nan 0.000 0.527 169 A N 0.491 123.198 122.820 -0.188 0.000 2.488 169 A HA 0.671 4.992 4.320 0.001 0.000 0.249 169 A C 0.669 178.339 177.584 0.144 0.000 1.083 169 A CA 0.353 52.302 52.037 -0.146 0.000 0.768 169 A CB 0.315 18.862 19.000 -0.756 0.000 1.017 169 A HN 0.403 nan 8.150 nan 0.000 0.496 170 R N 1.195 121.887 120.500 0.321 0.000 2.628 170 R HA 0.639 4.980 4.340 0.001 0.000 0.288 170 R C -1.838 174.678 176.300 0.360 0.000 0.980 170 R CA -0.389 55.897 56.100 0.310 0.000 0.891 170 R CB 1.743 32.131 30.300 0.147 0.000 1.188 170 R HN 0.737 nan 8.270 nan 0.000 0.450 171 F N 1.210 121.235 119.950 0.125 0.000 2.635 171 F HA 0.421 4.949 4.527 0.002 0.000 0.314 171 F C -1.385 174.448 175.800 0.055 0.000 1.119 171 F CA -0.601 57.380 58.000 -0.032 0.000 1.000 171 F CB 1.878 40.648 39.000 -0.384 0.000 1.278 171 F HN 0.271 nan 8.300 nan 0.000 0.446 172 K N 6.929 126.926 120.400 -0.673 0.000 2.397 172 K HA 0.528 4.849 4.320 0.001 0.000 0.253 172 K C -0.928 175.251 176.600 -0.702 0.000 0.932 172 K CA -0.863 55.224 56.287 -0.334 0.000 0.795 172 K CB 2.654 35.020 32.500 -0.224 0.000 1.159 172 K HN 0.563 nan 8.250 nan 0.000 0.424 173 I N 4.254 124.703 120.570 -0.203 0.000 2.683 173 I HA -0.008 4.162 4.170 0.001 0.000 0.286 173 I C -1.987 173.835 176.117 -0.493 0.000 1.175 173 I CA -1.513 59.521 61.300 -0.443 0.000 1.429 173 I CB 0.170 37.684 38.000 -0.811 0.000 1.371 173 I HN 0.243 nan 8.210 nan 0.000 0.569 174 P HA -0.037 nan 4.420 nan 0.000 0.265 174 P C -0.033 177.039 177.300 -0.379 0.000 1.193 174 P CA 0.260 63.108 63.100 -0.419 0.000 0.765 174 P CB 0.299 31.851 31.700 -0.246 0.000 0.823 175 Y N 1.981 122.180 120.300 -0.168 0.000 2.193 175 Y HA -0.335 4.216 4.550 0.002 0.000 0.285 175 Y C 2.155 177.950 175.900 -0.175 0.000 1.166 175 Y CA 1.937 59.884 58.100 -0.255 0.000 1.181 175 Y CB -1.047 37.057 38.460 -0.593 0.000 0.976 175 Y HN 0.481 nan 8.280 nan 0.000 0.520 176 N N -0.252 118.442 118.700 -0.010 0.000 2.289 176 N HA -0.139 4.602 4.740 0.001 0.000 0.184 176 N C 1.362 176.835 175.510 -0.062 0.000 1.016 176 N CA 1.383 54.428 53.050 -0.008 0.000 0.872 176 N CB -0.870 37.608 38.487 -0.015 0.000 0.973 176 N HN 0.139 nan 8.380 nan 0.000 0.433 177 V N 0.518 120.328 119.914 -0.174 0.000 2.346 177 V HA -0.008 4.113 4.120 0.001 0.000 0.244 177 V C 2.620 178.485 176.094 -0.382 0.000 1.037 177 V CA 1.540 63.664 62.300 -0.293 0.000 1.029 177 V CB -1.053 30.477 31.823 -0.489 0.000 0.663 177 V HN 0.509 nan 8.190 nan 0.000 0.454 178 A N 1.444 123.989 122.820 -0.460 0.000 1.917 178 A HA -0.302 4.018 4.320 0.001 0.000 0.219 178 A C 2.226 179.732 177.584 -0.131 0.000 1.182 178 A CA 2.470 54.214 52.037 -0.489 0.000 0.633 178 A CB -0.602 18.090 19.000 -0.512 0.000 0.819 178 A HN 0.741 nan 8.150 nan 0.000 0.448 179 K N -0.864 119.613 120.400 0.128 0.000 2.280 179 K HA -0.103 4.218 4.320 0.001 0.000 0.202 179 K C 1.106 177.700 176.600 -0.010 0.000 1.047 179 K CA 1.838 58.210 56.287 0.141 0.000 0.942 179 K CB -0.608 32.065 32.500 0.289 0.000 0.739 179 K HN 0.379 nan 8.250 nan 0.000 0.457 180 T N 0.946 115.463 114.554 -0.061 0.000 3.060 180 T HA 0.227 4.578 4.350 0.001 0.000 0.249 180 T C 0.690 175.335 174.700 -0.091 0.000 1.079 180 T CA -0.327 61.733 62.100 -0.066 0.000 1.013 180 T CB -0.058 68.778 68.868 -0.053 0.000 0.975 180 T HN 0.038 nan 8.240 nan 0.000 0.518 181 L N 2.015 123.141 121.223 -0.162 0.000 2.483 181 L HA 0.196 4.537 4.340 0.001 0.000 0.275 181 L C -2.108 174.722 176.870 -0.068 0.000 1.220 181 L CA -1.860 52.887 54.840 -0.154 0.000 0.833 181 L CB -0.313 41.556 42.059 -0.317 0.000 1.102 181 L HN -0.093 nan 8.230 nan 0.000 0.490 182 P HA 0.023 nan 4.420 nan 0.000 0.264 182 P C -0.914 176.376 177.300 -0.016 0.000 1.183 182 P CA 0.265 63.361 63.100 -0.007 0.000 0.763 182 P CB 0.339 32.051 31.700 0.021 0.000 0.807 183 R N 3.140 123.613 120.500 -0.045 0.000 2.522 183 R HA 0.115 4.456 4.340 0.001 0.000 0.290 183 R C 0.646 176.879 176.300 -0.113 0.000 1.216 183 R CA -0.074 55.979 56.100 -0.077 0.000 1.250 183 R CB 0.253 30.502 30.300 -0.085 0.000 1.143 183 R HN 0.550 nan 8.270 nan 0.000 0.553 184 E N 0.431 120.561 120.200 -0.116 0.000 2.442 184 E HA 0.003 4.354 4.350 0.001 0.000 0.195 184 E C 0.172 176.647 176.600 -0.208 0.000 1.030 184 E CA 0.255 56.581 56.400 -0.124 0.000 0.869 184 E CB 0.328 29.986 29.700 -0.070 0.000 0.857 184 E HN 0.401 nan 8.360 nan 0.000 0.505 185 N N 1.423 119.889 118.700 -0.390 0.000 2.463 185 N HA 0.175 4.916 4.740 0.001 0.000 0.270 185 N C -0.252 174.992 175.510 -0.443 0.000 1.205 185 N CA 0.174 52.884 53.050 -0.567 0.000 0.974 185 N CB 1.667 39.386 38.487 -1.280 0.000 1.197 185 N HN 0.072 nan 8.380 nan 0.000 0.504 189 F N 5.575 125.501 119.950 -0.041 0.000 2.421 189 F HA 0.685 5.212 4.527 0.001 0.000 0.358 189 F C -0.756 175.122 175.800 0.131 0.000 1.115 189 F CA -0.704 57.318 58.000 0.037 0.000 1.160 189 F CB 0.594 39.561 39.000 -0.054 0.000 1.123 189 F HN 0.356 nan 8.300 nan 0.000 0.508 190 L N 7.805 128.977 121.223 -0.086 0.000 2.325 190 L HA 0.685 5.026 4.340 0.001 0.000 0.278 190 L C -0.946 175.760 176.870 -0.274 0.000 1.023 190 L CA -0.942 53.762 54.840 -0.226 0.000 0.811 190 L CB 1.558 43.574 42.059 -0.072 0.000 1.249 190 L HN 0.650 nan 8.230 nan 0.000 0.431 191 F N -0.293 119.503 119.950 -0.257 0.000 2.793 191 F HA 0.492 5.020 4.527 0.001 0.000 0.316 191 F C -1.443 174.337 175.800 -0.032 0.000 1.147 191 F CA -1.296 56.586 58.000 -0.196 0.000 0.930 191 F CB 1.439 40.224 39.000 -0.358 0.000 1.277 191 F HN 0.340 nan 8.300 nan 0.000 0.443 192 K N 2.213 122.762 120.400 0.249 0.000 2.358 192 K HA 0.419 4.740 4.320 0.001 0.000 0.260 192 K C -1.284 175.501 176.600 0.308 0.000 0.956 192 K CA -0.745 55.657 56.287 0.192 0.000 0.834 192 K CB 1.199 33.748 32.500 0.081 0.000 1.102 192 K HN 0.782 nan 8.250 nan 0.000 0.431 193 N N 5.324 124.249 118.700 0.374 0.000 2.402 193 N HA 0.061 4.801 4.740 0.001 0.000 0.252 193 N C 0.514 176.115 175.510 0.151 0.000 1.118 193 N CA -0.428 52.784 53.050 0.270 0.000 0.945 193 N CB 0.323 38.982 38.487 0.288 0.000 1.147 193 N HN 0.689 nan 8.380 nan 0.000 0.495 194 I N 0.733 121.363 120.570 0.100 0.000 3.861 194 I HA 0.499 4.670 4.170 0.001 0.000 0.329 194 I C 0.928 177.072 176.117 0.045 0.000 1.321 194 I CA -0.261 61.077 61.300 0.064 0.000 1.126 194 I CB -0.505 37.526 38.000 0.051 0.000 1.018 194 I HN 0.558 nan 8.210 nan 0.000 0.407 195 G N 0.870 109.697 108.800 0.044 0.000 2.358 195 G HA2 0.331 4.292 3.960 0.001 0.000 0.198 195 G HA3 0.331 4.292 3.960 0.001 0.000 0.198 195 G C 0.050 174.960 174.900 0.016 0.000 1.220 195 G CA -0.142 44.974 45.100 0.027 0.000 1.187 195 G HN 1.425 nan 8.290 nan 0.000 0.544 196 G N 0.000 108.807 108.800 0.012 0.000 5.446 196 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 196 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 196 G CA 0.000 45.104 45.100 0.007 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925