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 1efx_1_D DATA FIRST_RESID 4 DATA SEQUENCE VHRKPSLLAH PGRLVKSEET VILQcWSDVR FEHFLLHREG KFKDTLHLIG DATA SEQUENCE EHHDGVSKAN FSIGPMMQDL AGTYRcYGSV THSPYQLSAP SDPLDIVITG DATA SEQUENCE LYEKPSLSAQ PGPTVLAGES VTLScSSRSS YDMYHLSREG EAHECRFSAG DATA SEQUENCE PKVNGTFQAD FPLGPATHGG TYRcFGSFRD SPYEWSNSSD PLLVSVI 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.075 176.094 -0.031 0.000 1.182 4 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 4 V CB 0.000 31.823 31.823 0.001 0.000 1.184 5 H N 2.445 121.592 119.070 0.129 0.000 2.570 5 H HA 0.652 5.208 4.556 0.000 0.000 0.342 5 H C 0.310 175.736 175.328 0.162 0.000 1.245 5 H CA -0.489 55.662 56.048 0.171 0.000 1.318 5 H CB 1.748 31.702 29.762 0.319 0.000 1.694 5 H HN 0.831 nan 8.280 nan 0.000 0.592 6 R N 1.011 121.731 120.500 0.366 0.000 2.698 6 R HA -0.002 4.338 4.340 0.000 0.000 0.266 6 R C 0.322 176.744 176.300 0.204 0.000 1.026 6 R CA 0.060 56.283 56.100 0.204 0.000 1.102 6 R CB 0.476 30.853 30.300 0.127 0.000 0.978 6 R HN 0.561 nan 8.270 nan 0.000 0.436 7 K N 4.131 124.596 120.400 0.109 0.000 2.326 7 K HA 0.232 4.552 4.320 0.000 0.000 0.275 7 K C -2.237 174.377 176.600 0.024 0.000 1.018 7 K CA -1.327 54.995 56.287 0.057 0.000 0.962 7 K CB 0.708 33.212 32.500 0.006 0.000 0.953 7 K HN 0.290 nan 8.250 nan 0.000 0.475 8 P HA 0.022 nan 4.420 nan 0.000 0.282 8 P C -0.799 176.346 177.300 -0.258 0.000 1.287 8 P CA -0.663 62.406 63.100 -0.053 0.000 0.792 8 P CB 1.120 32.910 31.700 0.149 0.000 1.163 9 S N -0.427 114.913 115.700 -0.600 0.000 2.489 9 S HA 0.529 4.999 4.470 0.000 0.000 0.291 9 S C -0.816 173.568 174.600 -0.360 0.000 1.151 9 S CA -0.627 57.225 58.200 -0.580 0.000 1.082 9 S CB -0.278 62.357 63.200 -0.943 0.000 1.019 9 S HN 0.367 nan 8.310 nan 0.000 0.492 10 L N 6.486 127.648 121.223 -0.101 0.000 2.343 10 L HA 0.711 5.051 4.340 0.000 0.000 0.278 10 L C -1.619 175.285 176.870 0.057 0.000 0.996 10 L CA -0.200 54.643 54.840 0.005 0.000 0.831 10 L CB 0.970 43.004 42.059 -0.042 0.000 1.232 10 L HN 0.689 nan 8.230 nan 0.000 0.413 11 L N 3.989 125.282 121.223 0.117 0.000 2.376 11 L HA 0.923 5.264 4.340 0.000 0.000 0.258 11 L C -0.654 176.186 176.870 -0.050 0.000 1.013 11 L CA -0.957 53.897 54.840 0.023 0.000 0.822 11 L CB 2.216 44.311 42.059 0.059 0.000 1.388 11 L HN 0.705 nan 8.230 nan 0.000 0.413 12 A N 0.239 122.932 122.820 -0.211 0.000 2.331 12 A HA 0.775 5.095 4.320 0.000 0.000 0.320 12 A C -1.489 175.866 177.584 -0.382 0.000 1.138 12 A CA -0.374 51.541 52.037 -0.203 0.000 0.790 12 A CB 0.630 19.512 19.000 -0.197 0.000 1.206 12 A HN 0.779 nan 8.150 nan 0.000 0.470 13 H N 2.857 121.887 119.070 -0.067 0.000 2.529 13 H HA 0.442 4.998 4.556 0.000 0.000 0.348 13 H C -1.788 173.500 175.328 -0.067 0.000 1.079 13 H CA -1.546 54.464 56.048 -0.062 0.000 1.198 13 H CB 1.685 31.413 29.762 -0.058 0.000 1.521 13 H HN 0.445 nan 8.280 nan 0.000 0.514 14 P HA 0.009 nan 4.420 nan 0.000 0.217 14 P C 0.367 177.615 177.300 -0.086 0.000 1.151 14 P CA 1.096 64.198 63.100 0.004 0.000 0.828 14 P CB 0.900 32.595 31.700 -0.008 0.000 0.788 15 G N -1.546 107.186 108.800 -0.113 0.000 2.548 15 G HA2 0.261 4.222 3.960 0.000 0.000 0.301 15 G HA3 0.261 4.222 3.960 0.000 0.000 0.301 15 G C 0.288 175.085 174.900 -0.171 0.000 1.349 15 G CA -0.598 44.411 45.100 -0.151 0.000 0.792 15 G HN -0.204 nan 8.290 nan 0.000 0.481 16 R N -1.250 119.139 120.500 -0.185 0.000 2.073 16 R HA 0.018 4.359 4.340 0.000 0.000 0.234 16 R C 0.588 176.725 176.300 -0.271 0.000 1.134 16 R CA 0.802 56.768 56.100 -0.223 0.000 0.952 16 R CB -0.302 29.867 30.300 -0.219 0.000 0.850 16 R HN 0.195 nan 8.270 nan 0.000 0.433 17 L N 2.218 123.276 121.223 -0.276 0.000 2.315 17 L HA 0.188 4.528 4.340 0.000 0.000 0.283 17 L C -0.353 176.389 176.870 -0.213 0.000 1.089 17 L CA 0.163 54.804 54.840 -0.332 0.000 0.833 17 L CB 1.165 43.011 42.059 -0.355 0.000 1.170 17 L HN -0.111 nan 8.230 nan 0.000 0.442 18 V N 4.470 124.258 119.914 -0.209 0.000 2.398 18 V HA 0.335 4.455 4.120 0.000 0.000 0.286 18 V C 0.500 176.538 176.094 -0.093 0.000 1.026 18 V CA -1.128 61.093 62.300 -0.133 0.000 0.868 18 V CB 1.705 33.449 31.823 -0.132 0.000 0.982 18 V HN 0.632 nan 8.190 nan 0.000 0.443 19 K N 2.298 122.670 120.400 -0.048 0.000 2.350 19 K HA 0.274 4.594 4.320 0.000 0.000 0.279 19 K C 0.652 177.241 176.600 -0.018 0.000 1.027 19 K CA 0.004 56.283 56.287 -0.013 0.000 0.969 19 K CB 0.872 33.377 32.500 0.008 0.000 0.954 19 K HN 0.728 nan 8.250 nan 0.000 0.474 20 S N 2.643 118.339 115.700 -0.007 0.000 2.553 20 S HA -0.130 4.340 4.470 0.000 0.000 0.293 20 S C 0.581 175.173 174.600 -0.012 0.000 1.296 20 S CA 0.686 58.880 58.200 -0.012 0.000 1.046 20 S CB 0.066 63.260 63.200 -0.010 0.000 0.810 20 S HN 0.810 nan 8.310 nan 0.000 0.505 21 E N 0.159 120.350 120.200 -0.014 0.000 4.625 21 E HA -0.229 4.121 4.350 0.000 0.000 0.165 21 E C 0.296 176.887 176.600 -0.015 0.000 1.173 21 E CA 1.826 58.218 56.400 -0.013 0.000 2.452 21 E CB -1.753 27.941 29.700 -0.009 0.000 1.745 21 E HN 0.928 nan 8.360 nan 0.000 0.486 22 E N 1.591 121.781 120.200 -0.017 0.000 2.461 22 E HA 0.112 4.462 4.350 0.000 0.000 0.263 22 E C -0.168 176.415 176.600 -0.028 0.000 1.143 22 E CA 0.947 57.335 56.400 -0.020 0.000 0.994 22 E CB 0.412 30.100 29.700 -0.021 0.000 0.973 22 E HN 0.128 nan 8.360 nan 0.000 0.457 23 T N 0.830 115.367 114.554 -0.028 0.000 2.940 23 T HA 0.515 4.865 4.350 0.000 0.000 0.288 23 T C -0.995 173.680 174.700 -0.043 0.000 1.033 23 T CA -0.664 61.417 62.100 -0.033 0.000 1.033 23 T CB 1.733 70.587 68.868 -0.023 0.000 1.079 23 T HN 0.212 nan 8.240 nan 0.000 0.496 24 V N 2.032 121.913 119.914 -0.055 0.000 3.114 24 V HA 0.685 4.806 4.120 0.000 0.000 0.308 24 V C -1.716 174.345 176.094 -0.055 0.000 1.168 24 V CA -0.985 61.276 62.300 -0.065 0.000 1.015 24 V CB 1.983 33.738 31.823 -0.113 0.000 1.050 24 V HN 0.831 nan 8.190 nan 0.000 0.433 25 I N 5.574 126.126 120.570 -0.030 0.000 2.418 25 I HA 0.442 4.612 4.170 0.000 0.000 0.287 25 I C -0.896 175.232 176.117 0.020 0.000 1.008 25 I CA -0.516 60.785 61.300 0.002 0.000 1.104 25 I CB 1.725 39.736 38.000 0.018 0.000 1.264 25 I HN 0.348 nan 8.210 nan 0.000 0.438 26 L N 6.386 127.617 121.223 0.012 0.000 2.287 26 L HA 0.491 4.831 4.340 0.000 0.000 0.287 26 L C -0.215 176.742 176.870 0.145 0.000 1.022 26 L CA -0.432 54.419 54.840 0.018 0.000 0.814 26 L CB 1.390 43.379 42.059 -0.118 0.000 1.217 26 L HN 0.620 nan 8.230 nan 0.000 0.420 27 Q N 2.676 122.570 119.800 0.156 0.000 2.282 27 Q HA 0.375 4.715 4.340 0.000 0.000 0.260 27 Q C -1.503 174.616 176.000 0.198 0.000 0.964 27 Q CA -0.481 55.409 55.803 0.145 0.000 0.880 27 Q CB 2.466 31.282 28.738 0.131 0.000 1.286 27 Q HN 0.750 nan 8.270 nan 0.000 0.445 28 c N 7.651 126.283 118.600 0.054 0.000 2.345 28 c HA 0.848 5.418 4.570 0.000 0.000 0.323 28 c C -1.345 172.589 174.090 -0.261 0.000 1.276 28 c CA -0.333 55.961 56.329 -0.059 0.000 1.543 28 c CB -0.003 42.512 42.510 0.007 0.000 2.211 28 c HN 0.885 nan 8.230 nan 0.000 0.493 29 W N 4.106 125.342 121.300 -0.107 0.000 3.137 29 W HA 0.719 5.380 4.660 0.000 0.000 0.324 29 W C -1.262 175.404 176.519 0.245 0.000 1.253 29 W CA -0.741 56.614 57.345 0.018 0.000 1.183 29 W CB 0.888 30.331 29.460 -0.028 0.000 1.424 29 W HN 0.668 nan 8.180 nan 0.000 0.566 30 S N 0.090 116.021 115.700 0.384 0.000 2.587 30 S HA 0.190 4.661 4.470 0.000 0.000 0.269 30 S C 0.292 175.024 174.600 0.219 0.000 1.154 30 S CA 0.104 58.394 58.200 0.150 0.000 0.824 30 S CB 1.144 64.442 63.200 0.164 0.000 1.118 30 S HN 0.542 nan 8.310 nan 0.000 0.462 31 D N 1.156 121.618 120.400 0.103 0.000 2.317 31 D HA -0.008 4.632 4.640 0.000 0.000 0.211 31 D C 0.739 176.986 176.300 -0.088 0.000 0.966 31 D CA 0.505 54.543 54.000 0.064 0.000 0.876 31 D CB -0.388 40.441 40.800 0.048 0.000 0.927 31 D HN 0.228 nan 8.370 nan 0.000 0.519 32 V N 1.547 121.306 119.914 -0.258 0.000 2.555 32 V HA 0.066 4.186 4.120 0.000 0.000 0.286 32 V C 1.256 177.008 176.094 -0.570 0.000 1.044 32 V CA -0.362 61.583 62.300 -0.592 0.000 1.026 32 V CB 1.002 32.148 31.823 -1.129 0.000 0.981 32 V HN 0.016 nan 8.190 nan 0.000 0.480 33 R N 3.777 124.012 120.500 -0.442 0.000 4.860 33 R HA 0.160 4.500 4.340 0.000 0.000 0.191 33 R C -0.694 175.516 176.300 -0.150 0.000 1.936 33 R CA -0.153 55.788 56.100 -0.265 0.000 1.609 33 R CB -0.456 29.626 30.300 -0.364 0.000 1.392 33 R HN 0.456 nan 8.270 nan 0.000 0.844 34 F N 0.465 120.412 119.950 -0.005 0.000 2.572 34 F HA -0.051 4.476 4.527 0.000 0.000 0.370 34 F C 1.739 177.483 175.800 -0.094 0.000 1.103 34 F CA 0.090 57.978 58.000 -0.187 0.000 1.286 34 F CB 0.565 39.178 39.000 -0.646 0.000 1.105 34 F HN 0.168 nan 8.300 nan 0.000 0.583 35 E N 0.587 120.825 120.200 0.063 0.000 2.216 35 E HA -0.030 4.320 4.350 0.000 0.000 0.192 35 E C -0.168 176.073 176.600 -0.598 0.000 0.988 35 E CA 1.024 57.318 56.400 -0.176 0.000 0.834 35 E CB 0.135 29.730 29.700 -0.176 0.000 0.772 35 E HN 0.408 nan 8.360 nan 0.000 0.479 36 H N -2.036 116.936 119.070 -0.163 0.000 2.961 36 H HA 0.310 4.866 4.556 0.000 0.000 0.371 36 H C -1.178 173.885 175.328 -0.441 0.000 1.190 36 H CA -0.730 55.157 56.048 -0.268 0.000 1.138 36 H CB 0.841 30.390 29.762 -0.354 0.000 1.816 36 H HN -0.120 nan 8.280 nan 0.000 0.551 37 F N 1.455 121.354 119.950 -0.084 0.000 2.529 37 F HA 0.322 4.849 4.527 0.000 0.000 0.320 37 F C -0.599 175.267 175.800 0.110 0.000 1.118 37 F CA -0.778 57.227 58.000 0.008 0.000 0.915 37 F CB 1.670 40.732 39.000 0.105 0.000 1.161 37 F HN 0.103 nan 8.300 nan 0.000 0.445 38 L N 4.842 126.210 121.223 0.242 0.000 2.325 38 L HA 0.462 4.802 4.340 0.000 0.000 0.281 38 L C -0.673 176.267 176.870 0.116 0.000 1.004 38 L CA -0.507 54.448 54.840 0.191 0.000 0.823 38 L CB 1.589 43.727 42.059 0.132 0.000 1.236 38 L HN 0.554 nan 8.230 nan 0.000 0.415 39 L N 3.926 125.035 121.223 -0.190 0.000 2.296 39 L HA 0.447 4.787 4.340 0.000 0.000 0.286 39 L C -1.271 175.559 176.870 -0.067 0.000 1.023 39 L CA -0.521 54.078 54.840 -0.402 0.000 0.812 39 L CB 1.544 42.826 42.059 -1.296 0.000 1.223 39 L HN 0.694 nan 8.230 nan 0.000 0.421 40 H N 4.493 123.518 119.070 -0.075 0.000 2.689 40 H HA 0.478 5.034 4.556 0.000 0.000 0.346 40 H C -0.907 174.294 175.328 -0.211 0.000 1.037 40 H CA -0.720 55.287 56.048 -0.069 0.000 1.234 40 H CB 1.234 31.043 29.762 0.078 0.000 1.572 40 H HN 0.632 nan 8.280 nan 0.000 0.524 41 R N 3.782 123.687 120.500 -0.992 0.000 2.514 41 R HA 0.522 4.862 4.340 0.000 0.000 0.301 41 R C -1.041 174.712 176.300 -0.913 0.000 0.962 41 R CA -0.871 54.588 56.100 -1.070 0.000 0.882 41 R CB 1.786 31.112 30.300 -1.623 0.000 1.143 41 R HN 0.445 nan 8.270 nan 0.000 0.452 42 E N 1.384 121.257 120.200 -0.545 0.000 2.235 42 E HA 0.571 4.921 4.350 0.000 0.000 0.265 42 E C -0.014 176.503 176.600 -0.138 0.000 0.940 42 E CA -0.208 56.034 56.400 -0.262 0.000 0.819 42 E CB 2.053 31.712 29.700 -0.068 0.000 1.206 42 E HN 0.941 nan 8.360 nan 0.000 0.409 43 G N 1.608 110.374 108.800 -0.057 0.000 2.250 43 G HA2 -0.211 3.749 3.960 0.000 0.000 0.196 43 G HA3 -0.211 3.749 3.960 0.000 0.000 0.196 43 G C 0.705 175.566 174.900 -0.066 0.000 1.308 43 G CA 0.084 45.182 45.100 -0.003 0.000 1.207 43 G HN 0.487 nan 8.290 nan 0.000 0.505 44 K N -0.550 119.808 120.400 -0.070 0.000 2.032 44 K HA -0.091 4.229 4.320 0.000 0.000 0.218 44 K C 0.324 176.573 176.600 -0.585 0.000 1.054 44 K CA 2.341 58.444 56.287 -0.305 0.000 0.941 44 K CB -0.270 32.127 32.500 -0.171 0.000 0.720 44 K HN 0.291 nan 8.250 nan 0.000 0.449 45 F N 1.642 121.584 119.950 -0.013 0.000 2.686 45 F HA 0.251 4.778 4.527 0.000 0.000 0.365 45 F C -0.675 175.077 175.800 -0.080 0.000 1.196 45 F CA -1.150 56.832 58.000 -0.029 0.000 1.198 45 F CB 1.032 40.020 39.000 -0.019 0.000 1.454 45 F HN -0.048 nan 8.300 nan 0.000 0.539 46 K N -0.079 120.348 120.400 0.045 0.000 2.397 46 K HA 0.384 4.704 4.320 0.000 0.000 0.265 46 K C -0.741 175.858 176.600 -0.002 0.000 0.982 46 K CA -0.151 56.105 56.287 -0.052 0.000 0.931 46 K CB 0.907 33.427 32.500 0.033 0.000 0.943 46 K HN 0.412 nan 8.250 nan 0.000 0.501 47 D N -0.643 119.706 120.400 -0.085 0.000 2.742 47 D HA 0.289 4.929 4.640 0.000 0.000 0.262 47 D C -1.820 174.554 176.300 0.124 0.000 1.240 47 D CA -0.370 53.649 54.000 0.031 0.000 0.752 47 D CB 2.000 42.793 40.800 -0.012 0.000 1.290 47 D HN 0.622 nan 8.370 nan 0.000 0.420 48 T N 1.571 116.232 114.554 0.179 0.000 2.928 48 T HA 0.589 4.939 4.350 0.000 0.000 0.296 48 T C -1.009 173.777 174.700 0.143 0.000 1.000 48 T CA -0.461 61.765 62.100 0.209 0.000 0.989 48 T CB 0.822 69.822 68.868 0.220 0.000 1.005 48 T HN 0.216 nan 8.240 nan 0.000 0.442 49 L N 3.832 125.114 121.223 0.099 0.000 2.296 49 L HA 0.466 4.806 4.340 0.000 0.000 0.286 49 L C 0.447 177.505 176.870 0.312 0.000 1.023 49 L CA -0.762 54.185 54.840 0.177 0.000 0.812 49 L CB 0.940 43.084 42.059 0.142 0.000 1.223 49 L HN 0.664 nan 8.230 nan 0.000 0.421 50 H N 4.020 123.258 119.070 0.279 0.000 2.488 50 H HA 0.757 5.313 4.556 0.000 0.000 0.347 50 H C -1.512 174.011 175.328 0.324 0.000 1.174 50 H CA -0.561 55.654 56.048 0.279 0.000 1.307 50 H CB 1.829 31.706 29.762 0.192 0.000 1.517 50 H HN 0.484 nan 8.280 nan 0.000 0.554 51 L N 3.653 124.366 121.223 -0.850 0.000 2.735 51 L HA 0.169 4.509 4.340 0.000 0.000 0.258 51 L C -1.397 175.230 176.870 -0.405 0.000 0.920 51 L CA -0.368 54.178 54.840 -0.489 0.000 0.958 51 L CB 1.092 42.869 42.059 -0.470 0.000 1.499 51 L HN 0.502 nan 8.230 nan 0.000 0.441 52 I N 2.525 123.010 120.570 -0.143 0.000 2.575 52 I HA 0.545 4.715 4.170 0.000 0.000 0.285 52 I C 1.294 177.368 176.117 -0.071 0.000 1.085 52 I CA 0.164 61.461 61.300 -0.004 0.000 1.403 52 I CB 0.437 38.463 38.000 0.044 0.000 1.409 52 I HN 0.649 nan 8.210 nan 0.000 0.557 53 G N 3.868 112.638 108.800 -0.049 0.000 2.483 53 G HA2 0.342 4.302 3.960 0.000 0.000 0.248 53 G HA3 0.342 4.302 3.960 0.000 0.000 0.248 53 G C -0.320 174.333 174.900 -0.412 0.000 1.248 53 G CA -0.491 44.583 45.100 -0.042 0.000 0.838 53 G HN 0.567 nan 8.290 nan 0.000 0.566 54 E N 1.499 121.439 120.200 -0.432 0.000 2.073 54 E HA 0.179 4.529 4.350 0.000 0.000 0.269 54 E C -0.507 175.709 176.600 -0.641 0.000 0.917 54 E CA -0.519 55.524 56.400 -0.594 0.000 0.757 54 E CB 0.866 30.251 29.700 -0.525 0.000 1.111 54 E HN 0.445 nan 8.360 nan 0.000 0.410 55 H N 4.209 123.105 119.070 -0.290 0.000 2.640 55 H HA 0.344 4.900 4.556 0.000 0.000 0.297 55 H C 0.223 175.496 175.328 -0.091 0.000 1.073 55 H CA -0.188 55.788 56.048 -0.119 0.000 1.305 55 H CB 0.203 29.937 29.762 -0.046 0.000 1.404 55 H HN 0.643 nan 8.280 nan 0.000 0.459 56 H N 0.135 119.264 119.070 0.098 0.000 3.016 56 H HA 0.072 4.628 4.556 0.000 0.000 0.289 56 H C -1.275 174.058 175.328 0.009 0.000 1.224 56 H CA -0.936 55.136 56.048 0.040 0.000 1.485 56 H CB 0.827 30.595 29.762 0.010 0.000 1.999 56 H HN 0.428 nan 8.280 nan 0.000 0.511 57 D N 1.830 122.289 120.400 0.098 0.000 2.809 57 D HA -0.144 4.496 4.640 0.000 0.000 0.234 57 D C 1.321 177.633 176.300 0.020 0.000 1.111 57 D CA 1.818 55.815 54.000 -0.005 0.000 0.726 57 D CB -1.659 39.071 40.800 -0.117 0.000 1.089 57 D HN 1.420 nan 8.370 nan 0.000 0.436 58 G N -1.599 107.234 108.800 0.055 0.000 2.166 58 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 58 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 58 G C 0.257 175.212 174.900 0.092 0.000 0.986 58 G CA 0.594 45.727 45.100 0.055 0.000 0.683 58 G HN 0.706 nan 8.290 nan 0.000 0.527 59 V N -0.127 119.867 119.914 0.133 0.000 2.888 59 V HA 0.649 4.769 4.120 0.000 0.000 0.309 59 V C -0.076 176.170 176.094 0.255 0.000 1.114 59 V CA -0.394 62.023 62.300 0.195 0.000 0.940 59 V CB 2.308 34.204 31.823 0.122 0.000 1.021 59 V HN 0.278 nan 8.190 nan 0.000 0.426 60 S N 4.803 120.701 115.700 0.330 0.000 2.434 60 S HA 0.524 4.994 4.470 0.000 0.000 0.318 60 S C -0.236 174.577 174.600 0.354 0.000 1.062 60 S CA -0.737 57.697 58.200 0.390 0.000 1.116 60 S CB 0.292 63.798 63.200 0.510 0.000 0.977 60 S HN 0.771 nan 8.310 nan 0.000 0.480 61 K N 0.972 121.420 120.400 0.080 0.000 2.208 61 K HA 0.958 5.278 4.320 0.000 0.000 0.241 61 K C -1.164 175.157 176.600 -0.466 0.000 1.087 61 K CA -1.427 54.759 56.287 -0.169 0.000 0.883 61 K CB 1.467 33.948 32.500 -0.032 0.000 1.360 61 K HN 0.408 nan 8.250 nan 0.000 0.496 62 A N 0.994 123.470 122.820 -0.574 0.000 2.534 62 A HA 0.351 4.671 4.320 0.000 0.000 0.300 62 A C -2.031 175.227 177.584 -0.543 0.000 1.054 62 A CA -0.941 50.733 52.037 -0.605 0.000 0.858 62 A CB 0.514 19.032 19.000 -0.802 0.000 1.333 62 A HN 0.740 nan 8.150 nan 0.000 0.391 63 N N 1.314 119.762 118.700 -0.421 0.000 2.457 63 N HA 0.588 5.328 4.740 0.000 0.000 0.250 63 N C -1.210 174.119 175.510 -0.302 0.000 0.982 63 N CA -0.079 52.809 53.050 -0.269 0.000 0.941 63 N CB 0.702 39.098 38.487 -0.153 0.000 1.120 63 N HN 0.473 nan 8.380 nan 0.000 0.505 64 F N 0.938 120.846 119.950 -0.071 0.000 2.445 64 F HA 0.211 4.739 4.527 0.000 0.000 0.359 64 F C 1.154 176.921 175.800 -0.056 0.000 1.101 64 F CA -0.508 57.462 58.000 -0.050 0.000 1.177 64 F CB 1.027 40.002 39.000 -0.042 0.000 1.110 64 F HN 0.268 nan 8.300 nan 0.000 0.522 65 S N 5.362 121.137 115.700 0.125 0.000 2.404 65 S HA 0.427 4.897 4.470 0.000 0.000 0.309 65 S C -0.327 174.306 174.600 0.056 0.000 1.076 65 S CA -0.844 57.389 58.200 0.054 0.000 1.095 65 S CB -0.284 62.929 63.200 0.022 0.000 0.972 65 S HN 0.362 nan 8.310 nan 0.000 0.484 66 I N 5.703 126.276 120.570 0.006 0.000 2.311 66 I HA 0.207 4.378 4.170 0.000 0.000 0.297 66 I C 1.654 177.766 176.117 -0.009 0.000 1.131 66 I CA -0.176 61.117 61.300 -0.012 0.000 1.289 66 I CB -0.571 37.363 38.000 -0.110 0.000 1.446 66 I HN 0.782 nan 8.210 nan 0.000 0.524 67 G N 9.491 118.298 108.800 0.012 0.000 3.255 67 G HA2 -0.053 3.907 3.960 0.000 0.000 0.249 67 G HA3 -0.053 3.907 3.960 0.000 0.000 0.249 67 G C -2.079 172.816 174.900 -0.008 0.000 1.269 67 G CA -0.606 44.497 45.100 0.004 0.000 0.904 67 G HN 0.531 nan 8.290 nan 0.000 0.627 68 P HA -0.054 nan 4.420 nan 0.000 0.247 68 P C 0.268 177.558 177.300 -0.016 0.000 1.141 68 P CA -0.044 63.048 63.100 -0.014 0.000 0.858 68 P CB 0.066 31.759 31.700 -0.011 0.000 0.804 69 M N 6.073 125.659 119.600 -0.022 0.000 2.243 69 M HA 0.013 4.493 4.480 0.000 0.000 0.365 69 M C 0.276 176.567 176.300 -0.016 0.000 1.327 69 M CA 1.335 56.620 55.300 -0.025 0.000 0.918 69 M CB -0.795 31.781 32.600 -0.040 0.000 1.894 69 M HN 0.473 nan 8.290 nan 0.000 0.473 70 M N 2.494 122.090 119.600 -0.007 0.000 2.822 70 M HA 0.229 4.709 4.480 0.000 0.000 0.275 70 M C 0.054 176.370 176.300 0.028 0.000 1.084 70 M CA -1.008 54.294 55.300 0.005 0.000 0.814 70 M CB 0.989 33.586 32.600 -0.004 0.000 1.693 70 M HN 0.580 nan 8.290 nan 0.000 0.531 71 Q N 1.890 121.722 119.800 0.052 0.000 2.440 71 Q HA -0.314 4.026 4.340 0.000 0.000 0.228 71 Q C 1.296 177.377 176.000 0.136 0.000 1.100 71 Q CA 3.172 59.037 55.803 0.104 0.000 0.991 71 Q CB -1.449 27.352 28.738 0.105 0.000 1.027 71 Q HN 1.060 nan 8.270 nan 0.000 0.528 72 D N 0.468 120.924 120.400 0.094 0.000 2.117 72 D HA -0.156 4.484 4.640 0.000 0.000 0.197 72 D C 2.204 178.565 176.300 0.103 0.000 0.987 72 D CA 1.306 55.376 54.000 0.116 0.000 0.829 72 D CB -0.718 39.982 40.800 -0.166 0.000 0.961 72 D HN 0.360 nan 8.370 nan 0.000 0.460 73 L N 0.803 122.060 121.223 0.056 0.000 2.187 73 L HA -0.030 4.310 4.340 0.000 0.000 0.213 73 L C 1.670 178.602 176.870 0.103 0.000 1.100 73 L CA 0.478 55.366 54.840 0.080 0.000 0.765 73 L CB -0.574 41.520 42.059 0.058 0.000 0.904 73 L HN 0.026 nan 8.230 nan 0.000 0.437 74 A N -0.121 122.732 122.820 0.056 0.000 2.445 74 A HA 0.497 4.817 4.320 0.000 0.000 0.242 74 A C 0.648 178.135 177.584 -0.163 0.000 1.075 74 A CA 0.687 52.713 52.037 -0.018 0.000 0.777 74 A CB 0.151 19.172 19.000 0.036 0.000 1.013 74 A HN 0.377 nan 8.150 nan 0.000 0.493 75 G N -0.298 108.164 108.800 -0.563 0.000 2.350 75 G HA2 0.402 4.362 3.960 0.000 0.000 0.276 75 G HA3 0.402 4.362 3.960 0.000 0.000 0.276 75 G C -0.692 173.720 174.900 -0.813 0.000 1.313 75 G CA -0.131 44.306 45.100 -1.105 0.000 0.903 75 G HN 0.994 nan 8.290 nan 0.000 0.490 76 T N 1.221 115.444 114.554 -0.551 0.000 2.743 76 T HA 0.624 4.974 4.350 0.000 0.000 0.292 76 T C -0.952 173.609 174.700 -0.232 0.000 0.972 76 T CA 0.182 62.138 62.100 -0.240 0.000 0.967 76 T CB 0.543 69.362 68.868 -0.083 0.000 0.926 76 T HN 0.373 nan 8.240 nan 0.000 0.459 77 Y N 2.305 122.482 120.300 -0.206 0.000 2.457 77 Y HA 0.694 5.244 4.550 0.000 0.000 0.333 77 Y C 0.959 176.768 175.900 -0.151 0.000 1.119 77 Y CA -1.187 56.799 58.100 -0.190 0.000 1.143 77 Y CB 1.531 39.868 38.460 -0.204 0.000 1.230 77 Y HN 0.361 nan 8.280 nan 0.000 0.469 78 R N 1.312 121.808 120.500 -0.006 0.000 2.604 78 R HA 0.619 4.959 4.340 0.000 0.000 0.270 78 R C -1.707 174.424 176.300 -0.283 0.000 1.052 78 R CA -0.752 55.261 56.100 -0.145 0.000 0.902 78 R CB 1.340 31.557 30.300 -0.137 0.000 1.233 78 R HN 0.852 nan 8.270 nan 0.000 0.455 79 c N -0.187 118.152 118.600 -0.436 0.000 2.719 79 c HA 0.894 5.464 4.570 0.000 0.000 0.327 79 c C -0.901 172.760 174.090 -0.714 0.000 1.238 79 c CA -0.969 55.128 56.329 -0.386 0.000 1.727 79 c CB 0.610 43.084 42.510 -0.060 0.000 2.256 79 c HN 0.831 nan 8.230 nan 0.000 0.489 80 Y N -0.481 119.809 120.300 -0.016 0.000 2.615 80 Y HA 0.756 5.306 4.550 0.000 0.000 0.341 80 Y C 0.541 176.221 175.900 -0.367 0.000 1.089 80 Y CA -0.143 57.852 58.100 -0.175 0.000 1.049 80 Y CB 2.038 40.396 38.460 -0.169 0.000 1.296 80 Y HN 1.144 nan 8.280 nan 0.000 0.470 81 G N 0.047 108.397 108.800 -0.751 0.000 2.714 81 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 81 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 81 G C -1.315 172.938 174.900 -1.079 0.000 1.308 81 G CA -0.888 43.353 45.100 -1.432 0.000 0.964 81 G HN 0.908 nan 8.290 nan 0.000 0.484 82 S N -1.346 113.988 115.700 -0.610 0.000 2.543 82 S HA 0.346 4.816 4.470 0.000 0.000 0.273 82 S C 0.289 175.013 174.600 0.206 0.000 1.152 82 S CA -0.347 57.801 58.200 -0.086 0.000 0.910 82 S CB 1.534 64.694 63.200 -0.066 0.000 1.105 82 S HN 0.636 nan 8.310 nan 0.000 0.465 83 V N 1.918 122.023 119.914 0.319 0.000 2.379 83 V HA 0.031 4.151 4.120 0.000 0.000 0.245 83 V C 1.900 178.172 176.094 0.295 0.000 1.044 83 V CA 1.917 64.382 62.300 0.275 0.000 1.036 83 V CB -1.131 30.831 31.823 0.232 0.000 0.664 83 V HN 1.073 nan 8.190 nan 0.000 0.453 84 T N -1.537 113.199 114.554 0.302 0.000 2.860 84 T HA 0.219 4.569 4.350 0.000 0.000 0.299 84 T C 0.275 175.350 174.700 0.626 0.000 1.045 84 T CA -0.226 62.088 62.100 0.357 0.000 1.071 84 T CB 0.795 69.814 68.868 0.251 0.000 0.985 84 T HN 0.481 nan 8.240 nan 0.000 0.537 85 H N 0.509 119.797 119.070 0.364 0.000 3.397 85 H HA 0.261 4.817 4.556 0.000 0.000 0.155 85 H C 2.243 177.700 175.328 0.215 0.000 1.557 85 H CA -0.448 55.884 56.048 0.473 0.000 1.675 85 H CB 0.206 30.205 29.762 0.394 0.000 1.056 85 H HN 0.886 nan 8.280 nan 0.000 0.889 86 S N 0.467 116.252 115.700 0.142 0.000 2.443 86 S HA -0.302 4.168 4.470 0.000 0.000 0.501 86 S C -0.844 173.535 174.600 -0.369 0.000 1.004 86 S CA 2.262 60.360 58.200 -0.170 0.000 3.025 86 S CB -2.592 60.577 63.200 -0.051 0.000 2.164 86 S HN 0.484 nan 8.310 nan 0.000 0.526 87 P HA 0.139 nan 4.420 nan 0.000 0.216 87 P C 0.017 177.289 177.300 -0.046 0.000 1.153 87 P CA 1.178 64.207 63.100 -0.118 0.000 0.848 87 P CB -0.250 31.443 31.700 -0.011 0.000 0.787 88 Y N -2.275 118.054 120.300 0.047 0.000 2.635 88 Y HA -0.181 4.369 4.550 0.000 0.000 0.027 88 Y C 0.326 176.237 175.900 0.017 0.000 1.847 88 Y CA -0.828 57.298 58.100 0.044 0.000 1.327 88 Y CB -1.412 37.049 38.460 0.002 0.000 1.982 88 Y HN 0.038 nan 8.280 nan 0.000 0.272 89 Q N 4.574 124.491 119.800 0.195 0.000 3.008 89 Q HA 0.299 4.640 4.340 0.000 0.000 0.307 89 Q C -0.260 175.767 176.000 0.044 0.000 1.273 89 Q CA -0.599 55.266 55.803 0.102 0.000 1.091 89 Q CB 0.262 29.069 28.738 0.116 0.000 1.393 89 Q HN 0.323 nan 8.270 nan 0.000 0.521 90 L N 1.711 122.929 121.223 -0.008 0.000 2.628 90 L HA -0.086 4.254 4.340 0.000 0.000 0.292 90 L C 1.004 177.846 176.870 -0.047 0.000 1.250 90 L CA 1.084 55.867 54.840 -0.094 0.000 0.892 90 L CB -0.237 41.692 42.059 -0.217 0.000 1.138 90 L HN 0.602 nan 8.230 nan 0.000 0.502 91 S N 2.638 118.316 115.700 -0.036 0.000 2.694 91 S HA 0.675 5.145 4.470 0.000 0.000 0.278 91 S C 0.189 174.889 174.600 0.167 0.000 1.152 91 S CA -0.438 57.800 58.200 0.063 0.000 1.010 91 S CB 1.334 64.522 63.200 -0.020 0.000 1.104 91 S HN 0.773 nan 8.310 nan 0.000 0.547 92 A N 1.757 124.675 122.820 0.163 0.000 2.406 92 A HA 0.534 4.855 4.320 0.000 0.000 0.243 92 A C -2.200 175.516 177.584 0.220 0.000 1.082 92 A CA -1.559 50.582 52.037 0.173 0.000 0.786 92 A CB -0.790 18.277 19.000 0.112 0.000 1.029 92 A HN 0.740 nan 8.150 nan 0.000 0.495 93 P HA 0.110 nan 4.420 nan 0.000 0.271 93 P C 0.109 177.311 177.300 -0.165 0.000 1.216 93 P CA 0.069 63.146 63.100 -0.038 0.000 0.771 93 P CB 0.781 32.596 31.700 0.193 0.000 0.864 94 S N 2.295 117.796 115.700 -0.333 0.000 2.596 94 S HA 0.102 4.572 4.470 0.000 0.000 0.260 94 S C 0.202 174.730 174.600 -0.119 0.000 1.336 94 S CA -0.428 57.658 58.200 -0.190 0.000 0.993 94 S CB -0.117 62.961 63.200 -0.204 0.000 0.923 94 S HN 0.349 nan 8.310 nan 0.000 0.567 95 D N 2.243 122.601 120.400 -0.070 0.000 2.378 95 D HA 0.309 4.949 4.640 0.000 0.000 0.238 95 D C -2.324 173.963 176.300 -0.022 0.000 1.180 95 D CA -0.871 53.114 54.000 -0.026 0.000 0.895 95 D CB -0.185 40.613 40.800 -0.003 0.000 1.192 95 D HN 0.375 nan 8.370 nan 0.000 0.438 96 P HA 0.185 nan 4.420 nan 0.000 0.271 96 P C -0.762 176.552 177.300 0.023 0.000 1.216 96 P CA -0.330 62.786 63.100 0.026 0.000 0.771 96 P CB 0.508 32.245 31.700 0.061 0.000 0.864 97 L N 3.639 124.866 121.223 0.007 0.000 2.415 97 L HA 0.344 4.684 4.340 0.000 0.000 0.268 97 L C -0.977 175.871 176.870 -0.037 0.000 0.984 97 L CA -0.398 54.428 54.840 -0.024 0.000 0.853 97 L CB 1.167 43.194 42.059 -0.052 0.000 1.215 97 L HN 0.150 nan 8.230 nan 0.000 0.419 98 D N 5.464 125.825 120.400 -0.065 0.000 2.402 98 D HA 0.262 4.902 4.640 0.000 0.000 0.235 98 D C -0.002 176.178 176.300 -0.199 0.000 1.226 98 D CA 0.082 54.018 54.000 -0.106 0.000 0.918 98 D CB 0.590 41.399 40.800 0.014 0.000 1.043 98 D HN 0.191 nan 8.370 nan 0.000 0.506 99 I N 3.909 124.338 120.570 -0.236 0.000 2.294 99 I HA 0.103 4.273 4.170 0.000 0.000 0.295 99 I C 0.182 176.109 176.117 -0.317 0.000 1.098 99 I CA -0.457 60.683 61.300 -0.267 0.000 1.277 99 I CB 0.293 38.140 38.000 -0.254 0.000 1.434 99 I HN -0.015 nan 8.210 nan 0.000 0.498 100 V N 7.580 127.251 119.914 -0.405 0.000 2.539 100 V HA 0.411 4.531 4.120 0.000 0.000 0.292 100 V C 0.310 176.131 176.094 -0.455 0.000 1.045 100 V CA -0.793 61.182 62.300 -0.541 0.000 0.945 100 V CB 2.580 33.681 31.823 -1.204 0.000 0.993 100 V HN 0.546 nan 8.190 nan 0.000 0.464 101 I N 4.348 124.727 120.570 -0.318 0.000 2.336 101 I HA 0.592 4.762 4.170 0.000 0.000 0.292 101 I C 0.416 176.451 176.117 -0.137 0.000 0.991 101 I CA 0.111 61.306 61.300 -0.175 0.000 1.227 101 I CB 1.518 39.486 38.000 -0.052 0.000 1.366 101 I HN 0.924 nan 8.210 nan 0.000 0.466 102 T N 1.997 116.505 114.554 -0.077 0.000 2.949 102 T HA 0.676 5.026 4.350 0.000 0.000 0.287 102 T C 0.573 175.346 174.700 0.120 0.000 1.034 102 T CA -0.051 62.096 62.100 0.078 0.000 1.018 102 T CB 1.552 70.484 68.868 0.107 0.000 1.135 102 T HN 1.240 nan 8.240 nan 0.000 0.532 103 G N 0.315 109.235 108.800 0.201 0.000 2.171 103 G HA2 -0.159 3.801 3.960 0.000 0.000 0.238 103 G HA3 -0.159 3.801 3.960 0.000 0.000 0.238 103 G C 0.309 175.236 174.900 0.046 0.000 1.039 103 G CA 0.248 45.426 45.100 0.130 0.000 0.759 103 G HN 0.875 nan 8.290 nan 0.000 0.501 104 L N -1.729 119.497 121.223 0.005 0.000 2.693 104 L HA 0.457 4.797 4.340 0.000 0.000 0.235 104 L C 0.356 176.872 176.870 -0.590 0.000 1.127 104 L CA -0.139 54.513 54.840 -0.313 0.000 0.914 104 L CB 0.129 41.909 42.059 -0.466 0.000 1.193 104 L HN 0.257 nan 8.230 nan 0.000 0.502 105 Y N -0.979 119.450 120.300 0.215 0.000 2.609 105 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 105 Y C 0.186 176.236 175.900 0.249 0.000 1.129 105 Y CA -1.676 56.592 58.100 0.280 0.000 1.040 105 Y CB 0.988 39.723 38.460 0.459 0.000 1.310 105 Y HN -0.117 nan 8.280 nan 0.000 0.460 106 E N 2.212 122.676 120.200 0.441 0.000 2.604 106 E HA -0.061 4.289 4.350 0.000 0.000 0.267 106 E C -0.861 175.909 176.600 0.284 0.000 0.970 106 E CA 0.087 56.667 56.400 0.299 0.000 0.956 106 E CB 0.538 30.391 29.700 0.255 0.000 0.939 106 E HN 0.485 nan 8.360 nan 0.000 0.465 107 K N 4.860 125.358 120.400 0.163 0.000 2.382 107 K HA 0.167 4.487 4.320 0.000 0.000 0.275 107 K C -2.206 174.463 176.600 0.116 0.000 1.009 107 K CA -1.021 55.321 56.287 0.092 0.000 0.970 107 K CB 0.432 32.955 32.500 0.038 0.000 0.934 107 K HN 0.373 nan 8.250 nan 0.000 0.479 108 P HA 0.222 nan 4.420 nan 0.000 0.284 108 P C -1.115 176.178 177.300 -0.011 0.000 1.287 108 P CA -0.792 62.358 63.100 0.083 0.000 0.824 108 P CB 1.185 32.914 31.700 0.049 0.000 1.180 109 S N 0.457 116.138 115.700 -0.031 0.000 2.451 109 S HA 0.535 5.005 4.470 0.000 0.000 0.301 109 S C -0.779 173.762 174.600 -0.099 0.000 1.116 109 S CA -0.369 57.801 58.200 -0.051 0.000 1.093 109 S CB 0.323 63.508 63.200 -0.025 0.000 1.017 109 S HN 0.263 nan 8.310 nan 0.000 0.482 110 L N 3.832 124.998 121.223 -0.095 0.000 2.313 110 L HA 0.711 5.051 4.340 0.000 0.000 0.283 110 L C -0.351 176.468 176.870 -0.084 0.000 1.013 110 L CA -0.059 54.714 54.840 -0.112 0.000 0.816 110 L CB 1.138 43.127 42.059 -0.117 0.000 1.236 110 L HN 0.765 nan 8.230 nan 0.000 0.419 111 S N 3.257 118.904 115.700 -0.090 0.000 2.599 111 S HA 0.973 5.443 4.470 0.000 0.000 0.294 111 S C -0.681 173.868 174.600 -0.085 0.000 1.094 111 S CA -0.531 57.626 58.200 -0.072 0.000 0.931 111 S CB 1.825 64.990 63.200 -0.058 0.000 1.093 111 S HN 0.984 nan 8.310 nan 0.000 0.488 112 A N 1.206 123.983 122.820 -0.071 0.000 2.363 112 A HA 0.697 5.017 4.320 0.000 0.000 0.296 112 A C -0.692 176.858 177.584 -0.057 0.000 1.237 112 A CA -0.523 51.465 52.037 -0.080 0.000 0.773 112 A CB 0.990 19.942 19.000 -0.080 0.000 1.153 112 A HN 0.650 nan 8.150 nan 0.000 0.473 113 Q N 3.181 122.948 119.800 -0.057 0.000 2.241 113 Q HA 0.480 4.820 4.340 0.000 0.000 0.254 113 Q C -1.630 174.347 176.000 -0.039 0.000 0.917 113 Q CA -2.027 53.751 55.803 -0.041 0.000 0.919 113 Q CB 1.734 30.448 28.738 -0.039 0.000 1.237 113 Q HN 0.463 nan 8.270 nan 0.000 0.434 114 P HA 0.033 nan 4.420 nan 0.000 0.221 114 P C -0.133 177.154 177.300 -0.022 0.000 1.150 114 P CA 0.896 63.982 63.100 -0.023 0.000 0.800 114 P CB 0.525 32.215 31.700 -0.017 0.000 0.787 115 G N -0.919 107.867 108.800 -0.024 0.000 2.489 115 G HA2 0.313 4.273 3.960 0.000 0.000 0.291 115 G HA3 0.313 4.273 3.960 0.000 0.000 0.291 115 G C -2.812 172.077 174.900 -0.018 0.000 1.487 115 G CA -0.767 44.322 45.100 -0.020 0.000 0.795 115 G HN -0.338 nan 8.290 nan 0.000 0.513 116 P HA 0.064 nan 4.420 nan 0.000 0.219 116 P C 0.775 178.081 177.300 0.010 0.000 1.146 116 P CA 1.203 64.302 63.100 -0.001 0.000 0.808 116 P CB 0.261 31.962 31.700 0.003 0.000 0.779 117 T N 0.363 114.920 114.554 0.006 0.000 2.807 117 T HA 0.517 4.867 4.350 0.000 0.000 0.279 117 T C -0.563 174.140 174.700 0.005 0.000 0.993 117 T CA -0.510 61.596 62.100 0.010 0.000 0.970 117 T CB 1.618 70.491 68.868 0.008 0.000 0.950 117 T HN -0.181 nan 8.240 nan 0.000 0.441 118 V N 1.745 121.664 119.914 0.007 0.000 3.147 118 V HA 0.685 4.805 4.120 0.000 0.000 0.306 118 V C -0.838 175.258 176.094 0.003 0.000 1.209 118 V CA -1.302 60.999 62.300 0.003 0.000 1.023 118 V CB 1.598 33.421 31.823 -0.000 0.000 1.059 118 V HN 0.796 nan 8.190 nan 0.000 0.435 119 L N 3.033 124.256 121.223 -0.001 0.000 2.439 119 L HA 0.659 4.999 4.340 0.000 0.000 0.269 119 L C 1.355 178.221 176.870 -0.005 0.000 1.179 119 L CA 0.452 55.291 54.840 -0.003 0.000 0.828 119 L CB 1.315 43.372 42.059 -0.004 0.000 1.106 119 L HN 1.174 nan 8.230 nan 0.000 0.467 120 A N 2.564 125.378 122.820 -0.010 0.000 2.567 120 A HA 0.320 4.640 4.320 0.000 0.000 0.236 120 A C 1.414 178.989 177.584 -0.014 0.000 1.088 120 A CA 0.615 52.641 52.037 -0.018 0.000 0.776 120 A CB -0.489 18.494 19.000 -0.029 0.000 1.033 120 A HN 1.217 nan 8.150 nan 0.000 0.513 121 G N -0.505 108.285 108.800 -0.016 0.000 2.623 121 G HA2 -0.321 3.639 3.960 0.000 0.000 0.241 121 G HA3 -0.321 3.639 3.960 0.000 0.000 0.241 121 G C 0.303 175.201 174.900 -0.004 0.000 1.114 121 G CA 0.931 46.025 45.100 -0.010 0.000 0.682 121 G HN 1.054 nan 8.290 nan 0.000 0.524 122 E N 1.195 121.392 120.200 -0.005 0.000 2.436 122 E HA 0.388 4.738 4.350 0.000 0.000 0.262 122 E C 0.093 176.691 176.600 -0.003 0.000 1.063 122 E CA 0.404 56.802 56.400 -0.004 0.000 0.944 122 E CB 0.474 30.171 29.700 -0.005 0.000 0.950 122 E HN 0.239 nan 8.360 nan 0.000 0.444 123 S N 1.314 117.012 115.700 -0.004 0.000 2.523 123 S HA 0.270 4.740 4.470 0.000 0.000 0.275 123 S C -0.299 174.293 174.600 -0.013 0.000 1.281 123 S CA -0.674 57.523 58.200 -0.005 0.000 1.050 123 S CB 0.896 64.095 63.200 -0.002 0.000 0.937 123 S HN 0.230 nan 8.310 nan 0.000 0.492 124 V N 2.932 122.835 119.914 -0.019 0.000 2.914 124 V HA 0.825 4.945 4.120 0.000 0.000 0.314 124 V C -0.137 175.923 176.094 -0.057 0.000 1.084 124 V CA -0.736 61.541 62.300 -0.039 0.000 0.963 124 V CB 2.382 34.179 31.823 -0.044 0.000 1.025 124 V HN 1.001 nan 8.190 nan 0.000 0.432 125 T N 1.576 116.084 114.554 -0.076 0.000 3.105 125 T HA 0.687 5.037 4.350 0.000 0.000 0.321 125 T C -1.138 173.496 174.700 -0.110 0.000 1.135 125 T CA -0.621 61.427 62.100 -0.087 0.000 1.053 125 T CB 0.963 69.795 68.868 -0.060 0.000 1.133 125 T HN 0.377 nan 8.240 nan 0.000 0.463 126 L N 2.467 123.607 121.223 -0.138 0.000 2.375 126 L HA 0.874 5.214 4.340 0.000 0.000 0.268 126 L C 0.280 177.126 176.870 -0.040 0.000 1.058 126 L CA -0.991 53.761 54.840 -0.147 0.000 0.803 126 L CB 1.798 43.684 42.059 -0.288 0.000 1.212 126 L HN 1.039 nan 8.230 nan 0.000 0.451 127 S N -0.486 115.180 115.700 -0.057 0.000 2.543 127 S HA 0.557 5.027 4.470 0.000 0.000 0.271 127 S C -1.063 173.466 174.600 -0.117 0.000 1.148 127 S CA -0.948 57.230 58.200 -0.037 0.000 0.914 127 S CB 1.149 64.310 63.200 -0.064 0.000 1.096 127 S HN 0.582 nan 8.310 nan 0.000 0.471 128 c N 2.782 121.256 118.600 -0.211 0.000 2.351 128 c HA 0.957 5.527 4.570 0.000 0.000 0.326 128 c C 0.718 174.481 174.090 -0.545 0.000 1.272 128 c CA -0.624 55.446 56.329 -0.432 0.000 1.650 128 c CB 0.130 42.210 42.510 -0.716 0.000 2.257 128 c HN 1.044 nan 8.230 nan 0.000 0.505 129 S N 1.631 117.161 115.700 -0.282 0.000 2.671 129 S HA 0.924 5.394 4.470 0.000 0.000 0.299 129 S C -0.798 173.838 174.600 0.060 0.000 1.116 129 S CA -0.455 57.696 58.200 -0.082 0.000 0.912 129 S CB 1.902 65.094 63.200 -0.014 0.000 1.130 129 S HN 1.191 nan 8.310 nan 0.000 0.501 130 S N -0.703 115.126 115.700 0.216 0.000 2.580 130 S HA 0.405 4.875 4.470 0.000 0.000 0.281 130 S C 0.089 174.801 174.600 0.187 0.000 1.129 130 S CA -0.677 57.658 58.200 0.226 0.000 0.862 130 S CB 1.649 65.080 63.200 0.386 0.000 1.090 130 S HN 0.926 nan 8.310 nan 0.000 0.451 131 R N 1.784 122.347 120.500 0.106 0.000 2.148 131 R HA 0.199 4.539 4.340 0.000 0.000 0.223 131 R C 0.512 176.796 176.300 -0.027 0.000 1.088 131 R CA 1.117 57.273 56.100 0.092 0.000 0.985 131 R CB -0.226 30.112 30.300 0.062 0.000 0.880 131 R HN 0.595 nan 8.270 nan 0.000 0.451 132 S N 0.129 115.717 115.700 -0.188 0.000 2.579 132 S HA -0.003 4.467 4.470 0.000 0.000 0.275 132 S C 0.379 174.474 174.600 -0.843 0.000 1.345 132 S CA 0.023 57.921 58.200 -0.503 0.000 1.031 132 S CB 1.509 64.252 63.200 -0.761 0.000 0.892 132 S HN 0.437 nan 8.310 nan 0.000 0.529 133 S N 1.330 116.440 115.700 -0.982 0.000 2.849 133 S HA 0.210 4.680 4.470 0.000 0.000 0.244 133 S C -0.377 173.673 174.600 -0.917 0.000 1.297 133 S CA -0.617 56.656 58.200 -1.545 0.000 1.241 133 S CB -0.786 61.784 63.200 -1.050 0.000 0.958 133 S HN 0.496 nan 8.310 nan 0.000 0.489 134 Y N 2.042 121.936 120.300 -0.676 0.000 2.683 134 Y HA 0.065 4.615 4.550 0.000 0.000 0.340 134 Y C 1.268 176.838 175.900 -0.550 0.000 1.245 134 Y CA -0.406 57.193 58.100 -0.836 0.000 1.485 134 Y CB 0.277 38.142 38.460 -0.993 0.000 1.328 134 Y HN 0.337 nan 8.280 nan 0.000 0.603 135 D N 1.249 121.478 120.400 -0.285 0.000 2.327 135 D HA 0.068 4.708 4.640 0.000 0.000 0.205 135 D C 0.172 176.382 176.300 -0.150 0.000 0.989 135 D CA 0.941 54.875 54.000 -0.111 0.000 0.873 135 D CB 0.224 41.008 40.800 -0.026 0.000 0.955 135 D HN 0.502 nan 8.370 nan 0.000 0.515 136 M N -0.718 118.704 119.600 -0.296 0.000 2.550 136 M HA 0.497 4.977 4.480 0.000 0.000 0.292 136 M C -1.528 174.518 176.300 -0.424 0.000 1.221 136 M CA -0.962 54.186 55.300 -0.254 0.000 0.873 136 M CB 2.495 34.987 32.600 -0.180 0.000 1.727 136 M HN -0.340 nan 8.290 nan 0.000 0.459 137 Y N -0.085 120.211 120.300 -0.007 0.000 2.536 137 Y HA 0.590 5.140 4.550 0.000 0.000 0.347 137 Y C -0.460 175.471 175.900 0.051 0.000 1.000 137 Y CA -0.603 57.557 58.100 0.100 0.000 1.051 137 Y CB 1.840 40.435 38.460 0.226 0.000 1.259 137 Y HN 0.554 nan 8.280 nan 0.000 0.468 138 H N 2.663 121.739 119.070 0.009 0.000 2.600 138 H HA 0.490 5.046 4.556 0.000 0.000 0.357 138 H C -1.590 173.649 175.328 -0.147 0.000 1.106 138 H CA -0.991 54.972 56.048 -0.142 0.000 1.193 138 H CB 2.955 32.297 29.762 -0.701 0.000 1.594 138 H HN 0.390 nan 8.280 nan 0.000 0.526 139 L N 2.235 123.328 121.223 -0.217 0.000 2.325 139 L HA 0.338 4.678 4.340 0.000 0.000 0.281 139 L C -0.345 176.530 176.870 0.009 0.000 1.004 139 L CA -0.217 54.429 54.840 -0.323 0.000 0.823 139 L CB 1.735 43.190 42.059 -1.007 0.000 1.236 139 L HN 0.501 nan 8.230 nan 0.000 0.415 140 S N 5.219 121.013 115.700 0.158 0.000 2.503 140 S HA 0.629 5.099 4.470 0.000 0.000 0.301 140 S C -0.707 173.956 174.600 0.106 0.000 1.087 140 S CA -0.786 57.520 58.200 0.177 0.000 1.042 140 S CB 0.977 64.333 63.200 0.260 0.000 1.043 140 S HN 0.723 nan 8.310 nan 0.000 0.489 141 R N 3.512 124.011 120.500 -0.001 0.000 2.246 141 R HA 0.272 4.612 4.340 0.000 0.000 0.332 141 R C 0.942 177.142 176.300 -0.167 0.000 0.974 141 R CA -0.193 55.749 56.100 -0.263 0.000 0.837 141 R CB 0.352 30.456 30.300 -0.327 0.000 1.145 141 R HN 1.029 nan 8.270 nan 0.000 0.467 142 E N 2.614 122.713 120.200 -0.168 0.000 3.674 142 E HA -0.314 4.036 4.350 0.000 0.000 0.483 142 E C 0.516 177.082 176.600 -0.056 0.000 1.679 142 E CA 1.761 58.105 56.400 -0.094 0.000 1.353 142 E CB -0.954 28.675 29.700 -0.117 0.000 1.182 142 E HN 0.727 nan 8.360 nan 0.000 0.367 143 G N 1.256 110.018 108.800 -0.063 0.000 3.741 143 G HA2 0.141 4.101 3.960 0.000 0.000 0.263 143 G HA3 0.141 4.101 3.960 0.000 0.000 0.263 143 G C -0.543 174.338 174.900 -0.031 0.000 1.175 143 G CA -0.268 44.807 45.100 -0.042 0.000 1.642 143 G HN 0.088 nan 8.290 nan 0.000 0.644 144 E N 0.455 120.644 120.200 -0.018 0.000 2.145 144 E HA 0.451 4.802 4.350 0.000 0.000 0.270 144 E C 1.030 177.655 176.600 0.041 0.000 0.906 144 E CA -0.412 55.996 56.400 0.012 0.000 0.761 144 E CB 1.771 31.481 29.700 0.018 0.000 1.116 144 E HN 0.115 nan 8.360 nan 0.000 0.408 145 A N 4.045 126.903 122.820 0.063 0.000 1.852 145 A HA -0.210 4.110 4.320 0.000 0.000 0.217 145 A C 0.603 178.252 177.584 0.108 0.000 1.215 145 A CA 1.491 53.582 52.037 0.089 0.000 0.641 145 A CB -0.692 18.395 19.000 0.146 0.000 0.838 145 A HN 0.631 nan 8.150 nan 0.000 0.450 146 H N 0.060 119.165 119.070 0.059 0.000 2.511 146 H HA 0.473 5.029 4.556 0.000 0.000 0.346 146 H C -0.278 175.122 175.328 0.119 0.000 1.128 146 H CA -0.224 55.879 56.048 0.092 0.000 1.342 146 H CB 0.694 30.513 29.762 0.095 0.000 1.470 146 H HN 0.503 nan 8.280 nan 0.000 0.546 147 E N 1.404 121.722 120.200 0.197 0.000 2.191 147 E HA 0.237 4.588 4.350 0.000 0.000 0.274 147 E C -0.419 176.331 176.600 0.251 0.000 0.948 147 E CA -0.668 55.865 56.400 0.222 0.000 0.802 147 E CB 2.396 32.271 29.700 0.292 0.000 1.137 147 E HN 0.398 nan 8.360 nan 0.000 0.397 148 C N 1.904 121.329 119.300 0.209 0.000 2.480 148 C HA 0.451 4.911 4.460 0.000 0.000 0.358 148 C C 0.095 175.266 174.990 0.302 0.000 1.309 148 C CA -0.107 59.081 59.018 0.283 0.000 2.465 148 C CB 0.212 28.122 27.740 0.283 0.000 2.379 148 C HN 0.628 nan 8.230 nan 0.000 0.642 149 R N 2.569 123.339 120.500 0.450 0.000 2.658 149 R HA 0.374 4.714 4.340 0.000 0.000 0.287 149 R C -2.182 174.353 176.300 0.392 0.000 1.209 149 R CA -0.243 56.010 56.100 0.255 0.000 1.046 149 R CB 0.313 30.549 30.300 -0.107 0.000 1.247 149 R HN 0.615 nan 8.270 nan 0.000 0.405 150 F N 0.337 120.259 119.950 -0.046 0.000 2.541 150 F HA 0.550 5.077 4.527 0.000 0.000 0.331 150 F C 0.808 176.519 175.800 -0.149 0.000 1.057 150 F CA -0.612 57.255 58.000 -0.221 0.000 0.975 150 F CB 2.045 40.692 39.000 -0.588 0.000 1.246 150 F HN 0.258 nan 8.300 nan 0.000 0.484 151 S N 0.474 116.191 115.700 0.029 0.000 2.610 151 S HA 0.688 5.158 4.470 0.000 0.000 0.273 151 S C -0.039 174.605 174.600 0.074 0.000 1.274 151 S CA -0.688 57.518 58.200 0.010 0.000 1.023 151 S CB 1.282 64.466 63.200 -0.027 0.000 0.962 151 S HN 0.744 nan 8.310 nan 0.000 0.523 152 A N 1.162 124.031 122.820 0.081 0.000 2.346 152 A HA 0.600 4.921 4.320 0.000 0.000 0.252 152 A C 0.622 178.292 177.584 0.143 0.000 1.089 152 A CA -0.196 51.953 52.037 0.187 0.000 0.797 152 A CB -0.158 18.967 19.000 0.207 0.000 1.047 152 A HN 0.913 nan 8.150 nan 0.000 0.494 153 G N 1.768 110.654 108.800 0.145 0.000 2.522 153 G HA2 0.544 4.504 3.960 0.000 0.000 0.318 153 G HA3 0.544 4.504 3.960 0.000 0.000 0.318 153 G C -2.327 172.509 174.900 -0.105 0.000 1.192 153 G CA -1.225 43.888 45.100 0.022 0.000 0.988 153 G HN 0.581 nan 8.290 nan 0.000 0.480 154 P HA -0.139 nan 4.420 nan 0.000 0.276 154 P C -0.006 176.843 177.300 -0.751 0.000 1.248 154 P CA 0.218 63.101 63.100 -0.361 0.000 0.834 154 P CB 0.684 32.312 31.700 -0.120 0.000 0.888 155 K N -0.363 119.547 120.400 -0.817 0.000 2.325 155 K HA 0.031 4.351 4.320 0.000 0.000 0.258 155 K C 0.159 176.549 176.600 -0.350 0.000 1.250 155 K CA 0.368 56.292 56.287 -0.604 0.000 1.260 155 K CB -0.675 31.697 32.500 -0.214 0.000 0.785 155 K HN 0.179 nan 8.250 nan 0.000 0.501 156 V N 5.923 125.641 119.914 -0.326 0.000 2.383 156 V HA 0.089 4.210 4.120 0.000 0.000 0.261 156 V C -0.836 175.199 176.094 -0.099 0.000 0.987 156 V CA -0.637 61.560 62.300 -0.173 0.000 0.853 156 V CB -0.172 31.559 31.823 -0.154 0.000 1.095 156 V HN 0.938 nan 8.190 nan 0.000 0.461 157 N N 4.268 122.926 118.700 -0.070 0.000 2.696 157 N HA -0.192 4.548 4.740 0.000 0.000 0.256 157 N C 1.045 176.547 175.510 -0.012 0.000 1.031 157 N CA 1.348 54.378 53.050 -0.033 0.000 0.730 157 N CB -1.272 37.198 38.487 -0.028 0.000 0.894 157 N HN 1.480 nan 8.380 nan 0.000 0.544 158 G N -2.374 106.428 108.800 0.003 0.000 2.284 158 G HA2 -0.292 3.669 3.960 0.000 0.000 0.216 158 G HA3 -0.292 3.669 3.960 0.000 0.000 0.216 158 G C 0.264 175.215 174.900 0.084 0.000 1.009 158 G CA 1.093 46.217 45.100 0.040 0.000 0.625 158 G HN 1.219 nan 8.290 nan 0.000 0.501 159 T N -2.189 112.402 114.554 0.061 0.000 2.645 159 T HA 0.792 5.142 4.350 0.000 0.000 0.273 159 T C -1.054 173.711 174.700 0.109 0.000 0.960 159 T CA -0.791 61.407 62.100 0.163 0.000 1.051 159 T CB 2.250 71.190 68.868 0.120 0.000 1.366 159 T HN 0.638 nan 8.240 nan 0.000 0.536 160 F N 0.707 120.705 119.950 0.081 0.000 2.730 160 F HA 0.481 5.008 4.527 0.000 0.000 0.335 160 F C 0.262 176.189 175.800 0.212 0.000 1.212 160 F CA -0.783 57.297 58.000 0.134 0.000 1.016 160 F CB 2.369 41.457 39.000 0.147 0.000 1.290 160 F HN 0.577 nan 8.300 nan 0.000 0.495 161 Q N 1.675 121.620 119.800 0.243 0.000 2.633 161 Q HA 0.937 5.277 4.340 0.000 0.000 0.208 161 Q C -1.101 175.021 176.000 0.202 0.000 1.010 161 Q CA -1.337 54.553 55.803 0.144 0.000 0.982 161 Q CB 2.446 31.199 28.738 0.024 0.000 1.334 161 Q HN 0.697 nan 8.270 nan 0.000 0.508 162 A N 1.690 124.528 122.820 0.031 0.000 2.401 162 A HA 0.302 4.622 4.320 0.000 0.000 0.313 162 A C -2.050 175.415 177.584 -0.198 0.000 1.013 162 A CA -0.766 51.263 52.037 -0.014 0.000 1.034 162 A CB 0.522 19.653 19.000 0.218 0.000 1.324 162 A HN 0.604 nan 8.150 nan 0.000 0.366 163 D N 1.262 121.501 120.400 -0.269 0.000 2.233 163 D HA 0.604 5.244 4.640 0.000 0.000 0.240 163 D C -0.845 175.089 176.300 -0.609 0.000 1.074 163 D CA 0.363 54.202 54.000 -0.268 0.000 0.838 163 D CB 0.779 41.502 40.800 -0.128 0.000 1.124 163 D HN 0.328 nan 8.370 nan 0.000 0.475 164 F N 3.772 123.460 119.950 -0.438 0.000 2.303 164 F HA 0.281 4.808 4.527 0.000 0.000 0.368 164 F C -1.784 173.800 175.800 -0.360 0.000 1.105 164 F CA -2.211 55.409 58.000 -0.632 0.000 1.153 164 F CB 1.078 39.757 39.000 -0.535 0.000 1.362 164 F HN 0.077 nan 8.300 nan 0.000 0.511 165 P HA 0.071 nan 4.420 nan 0.000 0.271 165 P C 0.118 177.420 177.300 0.002 0.000 1.216 165 P CA 0.120 63.203 63.100 -0.029 0.000 0.771 165 P CB 1.677 33.396 31.700 0.031 0.000 0.864 166 L N 1.768 122.986 121.223 -0.008 0.000 2.766 166 L HA 0.290 4.630 4.340 0.000 0.000 0.242 166 L C 1.415 178.304 176.870 0.032 0.000 1.136 166 L CA 0.281 55.128 54.840 0.011 0.000 0.933 166 L CB -0.283 41.754 42.059 -0.037 0.000 1.241 166 L HN 0.663 nan 8.230 nan 0.000 0.522 167 G N 1.227 110.041 108.800 0.024 0.000 2.749 167 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 167 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 167 G C -2.444 172.469 174.900 0.021 0.000 1.364 167 G CA -1.031 44.085 45.100 0.027 0.000 0.888 167 G HN 0.074 nan 8.290 nan 0.000 0.566 168 P HA 0.347 nan 4.420 nan 0.000 0.255 168 P C 0.326 177.636 177.300 0.017 0.000 1.161 168 P CA 1.189 64.297 63.100 0.013 0.000 0.768 168 P CB 0.145 31.852 31.700 0.011 0.000 0.746 169 A N 3.934 126.762 122.820 0.012 0.000 2.454 169 A HA 0.322 4.642 4.320 0.000 0.000 0.260 169 A C 1.096 178.678 177.584 -0.003 0.000 1.106 169 A CA 0.592 52.641 52.037 0.019 0.000 0.780 169 A CB -0.155 18.855 19.000 0.017 0.000 1.044 169 A HN 0.549 nan 8.150 nan 0.000 0.498 170 T N 1.323 115.872 114.554 -0.008 0.000 3.176 170 T HA 0.208 4.558 4.350 0.000 0.000 0.259 170 T C 0.329 174.907 174.700 -0.203 0.000 0.978 170 T CA 0.399 62.431 62.100 -0.112 0.000 1.050 170 T CB -0.053 68.734 68.868 -0.133 0.000 1.136 170 T HN 0.723 nan 8.240 nan 0.000 0.465 171 H N 0.811 119.908 119.070 0.044 0.000 2.495 171 H HA 0.622 5.178 4.556 0.000 0.000 0.348 171 H C 0.491 175.853 175.328 0.057 0.000 1.113 171 H CA -0.629 55.443 56.048 0.039 0.000 1.195 171 H CB 1.486 31.266 29.762 0.030 0.000 1.521 171 H HN 0.367 nan 8.280 nan 0.000 0.509 172 G N 0.697 109.610 108.800 0.188 0.000 2.570 172 G HA2 0.469 4.429 3.960 0.000 0.000 0.276 172 G HA3 0.469 4.429 3.960 0.000 0.000 0.276 172 G C -0.131 174.832 174.900 0.105 0.000 1.346 172 G CA 0.231 45.414 45.100 0.138 0.000 1.034 172 G HN 0.786 nan 8.290 nan 0.000 0.512 173 G N -2.869 105.978 108.800 0.078 0.000 2.361 173 G HA2 0.454 4.414 3.960 0.000 0.000 0.299 173 G HA3 0.454 4.414 3.960 0.000 0.000 0.299 173 G C -1.013 173.823 174.900 -0.106 0.000 1.544 173 G CA -0.502 44.534 45.100 -0.108 0.000 0.860 173 G HN 0.668 nan 8.290 nan 0.000 0.610 174 T N 1.300 115.715 114.554 -0.232 0.000 2.767 174 T HA 0.651 5.001 4.350 0.000 0.000 0.284 174 T C -0.973 173.592 174.700 -0.225 0.000 0.973 174 T CA 0.143 62.182 62.100 -0.101 0.000 0.996 174 T CB 0.437 69.267 68.868 -0.063 0.000 0.927 174 T HN 0.347 nan 8.240 nan 0.000 0.456 175 Y N 1.741 122.022 120.300 -0.031 0.000 2.562 175 Y HA 0.740 5.290 4.550 0.000 0.000 0.343 175 Y C 0.616 176.477 175.900 -0.065 0.000 1.025 175 Y CA -1.407 56.665 58.100 -0.047 0.000 1.082 175 Y CB 1.657 40.067 38.460 -0.083 0.000 1.264 175 Y HN 0.400 nan 8.280 nan 0.000 0.478 176 R N 0.384 120.944 120.500 0.100 0.000 2.651 176 R HA 0.702 5.042 4.340 0.000 0.000 0.278 176 R C -1.742 174.485 176.300 -0.123 0.000 1.010 176 R CA -0.554 55.513 56.100 -0.055 0.000 0.896 176 R CB 1.762 32.028 30.300 -0.058 0.000 1.211 176 R HN 0.651 nan 8.270 nan 0.000 0.456 177 c N 1.496 119.906 118.600 -0.316 0.000 2.401 177 c HA 0.738 5.308 4.570 0.000 0.000 0.356 177 c C -0.776 172.967 174.090 -0.579 0.000 1.192 177 c CA -0.478 55.690 56.329 -0.269 0.000 2.028 177 c CB 0.316 42.698 42.510 -0.213 0.000 2.344 177 c HN 0.677 nan 8.230 nan 0.000 0.525 178 F N -0.131 119.768 119.950 -0.085 0.000 2.619 178 F HA 0.626 5.153 4.527 0.000 0.000 0.308 178 F C 0.465 176.075 175.800 -0.318 0.000 1.097 178 F CA -0.370 57.497 58.000 -0.221 0.000 0.953 178 F CB 1.664 40.445 39.000 -0.365 0.000 1.287 178 F HN 0.749 nan 8.300 nan 0.000 0.446 179 G N 0.273 108.793 108.800 -0.466 0.000 2.498 179 G HA2 0.722 4.683 3.960 0.000 0.000 0.312 179 G HA3 0.722 4.683 3.960 0.000 0.000 0.312 179 G C -1.310 173.001 174.900 -0.981 0.000 1.230 179 G CA -0.646 43.843 45.100 -1.017 0.000 0.968 179 G HN 0.839 nan 8.290 nan 0.000 0.481 180 S N -0.914 114.293 115.700 -0.823 0.000 2.752 180 S HA 0.817 5.287 4.470 0.000 0.000 0.284 180 S C -1.555 172.616 174.600 -0.715 0.000 1.189 180 S CA -0.893 56.965 58.200 -0.570 0.000 0.835 180 S CB 1.474 64.546 63.200 -0.213 0.000 1.192 180 S HN 0.434 nan 8.310 nan 0.000 0.506 181 F N 0.673 120.595 119.950 -0.047 0.000 2.563 181 F HA 0.633 5.160 4.527 0.000 0.000 0.316 181 F C 1.760 177.549 175.800 -0.019 0.000 1.076 181 F CA -1.206 56.762 58.000 -0.053 0.000 0.921 181 F CB 1.621 40.573 39.000 -0.079 0.000 1.209 181 F HN 0.551 nan 8.300 nan 0.000 0.462 182 R N 1.182 121.773 120.500 0.151 0.000 2.132 182 R HA -0.206 4.134 4.340 0.000 0.000 0.233 182 R C 1.853 178.195 176.300 0.069 0.000 1.125 182 R CA 2.414 58.560 56.100 0.076 0.000 0.914 182 R CB -0.597 29.735 30.300 0.053 0.000 0.845 182 R HN 0.876 nan 8.270 nan 0.000 0.431 183 D N -0.031 120.414 120.400 0.075 0.000 2.172 183 D HA -0.129 4.511 4.640 0.000 0.000 0.196 183 D C 0.160 176.496 176.300 0.060 0.000 0.999 183 D CA 1.194 55.224 54.000 0.050 0.000 0.856 183 D CB -0.175 40.649 40.800 0.040 0.000 0.934 183 D HN 0.027 nan 8.370 nan 0.000 0.453 184 S N 1.687 117.456 115.700 0.116 0.000 2.269 184 S HA 0.233 4.703 4.470 0.000 0.000 0.194 184 S C -1.884 172.802 174.600 0.143 0.000 1.547 184 S CA -1.031 57.252 58.200 0.139 0.000 1.186 184 S CB 2.054 65.378 63.200 0.207 0.000 1.069 184 S HN 0.165 nan 8.310 nan 0.000 0.473 185 P HA -0.040 nan 4.420 nan 0.000 0.234 185 P C -0.020 177.250 177.300 -0.051 0.000 1.167 185 P CA 0.794 63.856 63.100 -0.064 0.000 0.763 185 P CB -0.018 31.516 31.700 -0.276 0.000 0.835 186 Y N 0.020 120.438 120.300 0.196 0.000 2.555 186 Y HA 0.317 4.867 4.550 0.000 0.000 0.259 186 Y C 0.498 176.415 175.900 0.028 0.000 1.179 186 Y CA -0.633 57.500 58.100 0.056 0.000 1.230 186 Y CB 0.028 38.487 38.460 -0.000 0.000 1.146 186 Y HN -0.032 nan 8.280 nan 0.000 0.526 187 E N 0.134 120.539 120.200 0.342 0.000 2.114 187 E HA 0.218 4.568 4.350 0.000 0.000 0.266 187 E C -1.213 175.740 176.600 0.588 0.000 0.896 187 E CA -0.529 56.098 56.400 0.379 0.000 0.750 187 E CB 0.901 30.851 29.700 0.416 0.000 1.121 187 E HN 0.084 nan 8.360 nan 0.000 0.413 188 W N 1.343 122.707 121.300 0.106 0.000 2.655 188 W HA 0.343 5.003 4.660 0.000 0.000 0.358 188 W C 0.793 177.447 176.519 0.225 0.000 1.100 188 W CA -1.287 56.086 57.345 0.047 0.000 1.195 188 W CB 0.889 30.271 29.460 -0.130 0.000 1.403 188 W HN 0.403 nan 8.180 nan 0.000 0.589 189 S N 0.797 116.741 115.700 0.406 0.000 2.596 189 S HA 0.293 4.763 4.470 0.000 0.000 0.262 189 S C 0.202 175.008 174.600 0.342 0.000 1.218 189 S CA -0.591 57.818 58.200 0.348 0.000 0.998 189 S CB 0.225 63.438 63.200 0.022 0.000 1.060 189 S HN 0.462 nan 8.310 nan 0.000 0.552 190 N N 0.761 119.587 118.700 0.210 0.000 2.503 190 N HA 0.132 4.873 4.740 0.000 0.000 0.267 190 N C -0.269 175.220 175.510 -0.035 0.000 1.214 190 N CA 0.055 53.191 53.050 0.144 0.000 0.959 190 N CB 1.282 39.826 38.487 0.095 0.000 1.142 190 N HN 0.651 nan 8.380 nan 0.000 0.455 191 S N 0.584 116.218 115.700 -0.110 0.000 2.562 191 S HA 0.074 4.544 4.470 0.000 0.000 0.281 191 S C 0.409 174.802 174.600 -0.345 0.000 1.333 191 S CA -0.757 57.096 58.200 -0.579 0.000 1.052 191 S CB 0.218 63.246 63.200 -0.286 0.000 0.884 191 S HN 0.544 nan 8.310 nan 0.000 0.506 192 S N 3.919 119.365 115.700 -0.423 0.000 2.585 192 S HA 0.210 4.680 4.470 0.000 0.000 0.273 192 S C -0.500 174.013 174.600 -0.146 0.000 1.339 192 S CA -0.804 57.265 58.200 -0.218 0.000 1.028 192 S CB 0.214 63.287 63.200 -0.212 0.000 0.906 192 S HN 0.743 nan 8.310 nan 0.000 0.528 193 D N 3.635 123.986 120.400 -0.082 0.000 2.525 193 D HA 0.170 4.810 4.640 0.000 0.000 0.235 193 D C -1.871 174.401 176.300 -0.047 0.000 1.137 193 D CA -0.787 53.184 54.000 -0.049 0.000 0.868 193 D CB 0.030 40.813 40.800 -0.029 0.000 1.180 193 D HN 0.453 nan 8.370 nan 0.000 0.465 194 P HA 0.025 nan 4.420 nan 0.000 0.266 194 P C -0.516 176.789 177.300 0.009 0.000 1.195 194 P CA -0.162 62.934 63.100 -0.007 0.000 0.768 194 P CB 0.777 32.477 31.700 -0.000 0.000 0.838 195 L N 4.184 125.432 121.223 0.041 0.000 2.333 195 L HA 0.448 4.788 4.340 0.000 0.000 0.280 195 L C -0.502 176.431 176.870 0.105 0.000 1.004 195 L CA -1.172 53.700 54.840 0.054 0.000 0.820 195 L CB 1.290 43.371 42.059 0.037 0.000 1.247 195 L HN 0.315 nan 8.230 nan 0.000 0.416 196 L N 6.204 127.470 121.223 0.071 0.000 2.264 196 L HA 0.472 4.812 4.340 0.000 0.000 0.289 196 L C -0.941 175.986 176.870 0.096 0.000 1.044 196 L CA -0.587 54.301 54.840 0.080 0.000 0.807 196 L CB 1.638 43.722 42.059 0.041 0.000 1.192 196 L HN 0.404 nan 8.230 nan 0.000 0.425 197 V N 4.113 124.120 119.914 0.156 0.000 2.407 197 V HA 0.386 4.506 4.120 0.000 0.000 0.278 197 V C 0.083 176.238 176.094 0.102 0.000 1.037 197 V CA -0.314 62.068 62.300 0.136 0.000 0.900 197 V CB 1.573 33.535 31.823 0.232 0.000 0.983 197 V HN 0.829 nan 8.190 nan 0.000 0.459 198 S N 3.588 119.327 115.700 0.064 0.000 2.502 198 S HA 0.646 5.116 4.470 0.000 0.000 0.304 198 S C -0.478 174.146 174.600 0.040 0.000 1.097 198 S CA -0.567 57.664 58.200 0.051 0.000 1.045 198 S CB 1.888 65.109 63.200 0.035 0.000 1.019 198 S HN 0.436 nan 8.310 nan 0.000 0.481 199 V N 4.350 124.287 119.914 0.040 0.000 2.398 199 V HA 0.475 4.595 4.120 0.000 0.000 0.286 199 V C -0.160 175.941 176.094 0.012 0.000 1.026 199 V CA -0.609 61.705 62.300 0.022 0.000 0.868 199 V CB 1.104 32.936 31.823 0.016 0.000 0.982 199 V HN 0.697 nan 8.190 nan 0.000 0.443 200 I N 0.000 120.574 120.570 0.006 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.302 61.300 0.003 0.000 1.566 200 I CB 0.000 38.002 38.000 0.003 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494